============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. TRP 9 1.040 6.375 -20.611 69.249 -99.200 -91.000 TRP6 9 1.020 4.283 -19.758 68.581 -99.200 -91.000 TYR 42 0.840 2.481 -29.144 59.435 -99.200 -91.000 PHE 65 1.000 -9.082 -30.397 57.092 -99.200 -91.000 TYR 72 0.840 -2.674 -35.280 66.354 -99.200 -91.000 TYR 82 0.840 -2.170 -10.984 56.936 -99.200 -91.000 HIS 84 0.900 -3.467 -6.544 51.529 -99.200 -91.000 TYR 92 0.840 -3.313 -12.406 52.232 -99.200 -91.000 TYR 93 0.840 -12.783 -12.980 50.800 -99.200 -91.000 PHE 104 1.000 -17.262 -22.398 31.289 -99.200 -91.000 HIS 116 0.900 -5.204 -26.224 38.200 -99.200 -91.000 TRP 125 1.040 -4.538 -30.592 43.477 -99.200 -91.000 TRP6 125 1.020 -4.600 -31.385 41.256 -99.200 -91.000 HIS 134 0.900 -16.648 -32.414 49.475 -99.200 -91.000 TRP 140 1.040 -11.904 -39.732 43.018 -99.200 -91.000 TRP6 140 1.020 -10.231 -38.195 43.662 -99.200 -91.000 PHE 155 1.000 -13.752 -31.871 36.428 -99.200 -91.000 PHE 156 1.000 -9.346 -30.591 34.964 -99.200 -91.000 TYR 188 0.840 1.777 -20.539 30.683 -99.200 -91.000 TYR 191 0.840 0.107 -16.571 43.706 -99.200 -91.000 PHE 195 1.000 -2.502 -11.874 34.529 -99.200 -91.000 HIS 196 0.900 2.046 -13.708 31.560 -99.200 -91.000 PHE 207 1.000 -9.352 -23.248 38.953 -99.200 -91.000 HIS 210 0.900 -7.532 -11.623 47.013 -99.200 -91.000 TYR 224 0.840 -7.459 -11.288 30.547 -99.200 -91.000 TYR 239 0.840 -11.694 -8.707 45.999 -99.200 -91.000 TRP 244 1.040 -14.034 -20.562 42.508 -99.200 -91.000 TRP6 244 1.020 -14.688 -22.751 41.913 -99.200 -91.000 HIS 250 0.900 0.687 -17.800 57.824 -99.200 -91.000 TRP 264 1.040 -6.039 -12.870 75.394 -99.200 -91.000 TRP6 264 1.020 -5.829 -11.416 73.542 -99.200 -91.000 PHE 266 1.000 5.014 -15.481 77.170 -99.200 -91.000 PHE 274 1.000 7.663 -7.273 75.807 -99.200 -91.000 PHE 282 1.000 11.768 -10.872 68.474 -99.200 -91.000 HIS 283 0.900 10.633 -4.046 64.186 -99.200 -91.000 PHE 285 1.000 2.760 -8.609 65.280 -99.200 -91.000 PHE 300 1.000 3.732 -15.254 66.790 -99.200 -91.000 TYR 319 0.840 -9.070 -18.605 61.355 -99.200 -91.000 PHE 322 1.000 -19.795 -25.467 53.285 -99.200 -91.000 TYR 324 0.840 -8.345 -24.303 53.091 -99.200 -91.000 TYR 325 0.840 -14.122 -28.963 57.368 -99.200 -91.000 TRP 347 1.040 -35.486 -29.158 59.490 -99.200 -91.000 TRP6 347 1.020 -36.896 -28.413 57.759 -99.200 -91.000 TRP 361 1.040 -42.194 -35.944 56.685 -99.200 -91.000 TRP6 361 1.020 -40.985 -34.062 55.965 -99.200 -91.000 TYR 400 0.840 -28.976 -9.835 64.965 -99.200 -91.000 TYR 415 0.840 -47.437 -18.300 62.051 -99.200 -91.000 TYR 431 0.840 -46.695 -12.955 65.525 -99.200 -91.000 PHE 432 1.000 -49.168 -4.645 63.455 -99.200 -91.000 TRP 445 1.040 -42.318 2.662 76.159 -99.200 -91.000 TRP6 445 1.020 -42.890 0.380 76.028 -99.200 -91.000 HIS 455 0.900 -42.252 -9.570 80.174 -99.200 -91.000 TRP 464 1.040 -38.029 -12.059 77.561 -99.200 -91.000 TRP6 464 1.020 -38.367 -12.226 79.891 -99.200 -91.000 HIS 472 0.900 -30.025 -2.409 74.547 -99.200 -91.000 PHE 480 1.000 -33.239 -7.114 79.347 -99.200 -91.000 TYR 483 0.840 -38.059 -1.001 83.237 -99.200 -91.000 PHE 484 1.000 -41.836 -4.435 83.500 -99.200 -91.000 HIS 518 0.900 -47.449 -30.313 84.716 -99.200 -91.000 TYR 521 0.840 -51.236 -15.444 86.406 -99.200 -91.000 PHE 522 1.000 -46.576 -22.028 78.524 -99.200 -91.000 TYR 524 0.840 -48.937 -14.751 72.605 -99.200 -91.000 PHE 539 1.000 -44.344 -5.867 78.175 -99.200 -91.000 HIS 542 0.900 -53.496 -8.783 65.637 -99.200 -91.000 TRP 557 1.040 -59.763 -16.393 83.678 -99.200 -91.000 TRP6 557 1.020 -58.351 -15.340 82.098 -99.200 -91.000 PHE 566 1.000 -58.393 -6.473 79.102 -99.200 -91.000 TYR 581 0.840 -55.787 -4.588 64.765 -99.200 -91.000 HIS 592 0.900 -41.933 -19.736 64.439 -99.200 -91.000 PHE 615 1.000 -46.352 -37.536 53.959 -99.200 -91.000 PHE 625 1.000 -46.489 -37.808 60.861 -99.200 -91.000 PHE 628 1.000 -46.854 -26.497 58.365 -99.200 -91.000 PHE 637 1.000 -41.593 -27.014 59.098 -99.200 -91.000 PHE 645 1.000 -45.300 -17.174 51.010 -99.200 -91.000 TYR 653 0.840 -29.018 -11.046 58.763 -99.200 -91.000 PHE 656 1.000 -37.871 -13.577 57.467 -99.200 -91.000 PHE 661 1.000 -38.542 -8.330 64.931 -99.200 -91.000 TYR 662 0.840 -29.925 -5.420 61.906 -99.200 -91.000 PHE 682 1.000 -13.527 -14.519 64.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aivA1 ALA 1 HA 0.01 -0.05 0.22 -0.75 4.34 3.76 1aivA1 ALA 1 HB3 0.00 -0.02 0.05 -0.04 1.41 1.40 1aivA1 PRO 2 HA 0.01 0.01 0.31 -0.51 4.44 4.26 1aivA1 PRO 2 HB2 0.01 0.03 0.00 -0.04 2.28 2.28 1aivA1 PRO 2 HB3 0.01 -0.00 0.13 -0.04 2.02 2.12 1aivA1 PRO 2 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 1aivA1 PRO 2 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 1aivA1 PRO 2 HD2 0.01 0.08 0.12 -0.04 3.68 3.85 1aivA1 PRO 2 HD3 0.01 0.15 0.15 -0.04 3.65 3.92 1aivA1 PRO 3 HA 0.02 -0.03 0.47 -0.51 4.44 4.39 1aivA1 PRO 3 HB2 0.03 0.00 -0.03 -0.04 2.28 2.24 1aivA1 PRO 3 HB3 0.03 -0.03 0.08 -0.04 2.02 2.06 1aivA1 PRO 3 HG2 0.02 0.05 0.11 -0.04 2.03 2.18 1aivA1 PRO 3 HG3 0.03 0.01 0.08 -0.04 2.03 2.10 1aivA1 PRO 3 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 1aivA1 PRO 3 HD3 0.02 0.10 0.14 -0.04 3.65 3.87 1aivA1 LYS 4 H 0.02 0.07 0.00 -0.55 8.42 7.95 1aivA1 LYS 4 HA 0.02 -0.02 0.38 -0.75 4.32 3.95 1aivA1 LYS 4 HB2 0.01 0.16 0.12 -0.04 1.87 2.13 1aivA1 LYS 4 HB3 0.01 0.05 -0.13 -0.04 1.79 1.68 1aivA1 LYS 4 HG2 0.00 0.07 -0.22 -0.04 1.46 1.27 1aivA1 LYS 4 HG3 0.01 0.02 0.00 -0.04 1.46 1.45 1aivA1 LYS 4 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.58 1aivA1 LYS 4 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1aivA1 LYS 4 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.95 1aivA1 LYS 4 HE3 -0.00 -0.06 -0.04 -0.04 2.99 2.85 1aivA1 SER 5 H 0.00 0.10 0.12 -0.55 8.46 8.14 1aivA1 SER 5 HA -0.02 0.28 0.85 -0.75 4.49 4.85 1aivA1 SER 5 HB2 0.00 -0.02 -0.15 -0.04 3.95 3.74 1aivA1 SER 5 HB3 -0.01 -0.05 -0.03 -0.04 3.93 3.80 1aivA1 VAL 6 H -0.06 0.28 0.13 -0.55 8.24 8.04 1aivA1 VAL 6 HA -0.21 -0.01 0.61 -0.75 4.13 3.76 1aivA1 VAL 6 HB -0.08 0.10 -0.10 -0.04 2.12 1.99 1aivA1 VAL 6 HG13 -0.05 -0.01 -0.01 -0.04 0.97 0.85 1aivA1 VAL 6 HG23 -0.12 -0.04 -0.34 -0.04 0.95 0.41 1aivA1 ILE 7 H -0.53 0.89 -0.07 -0.55 8.25 7.99 1aivA1 ILE 7 HA -0.09 0.13 0.95 -0.75 4.18 4.42 1aivA1 ILE 7 HB -0.54 0.14 0.16 -0.04 1.89 1.60 1aivA1 ILE 7 HG12 -0.24 -0.07 -0.29 -0.04 1.49 0.85 1aivA1 ILE 7 HG13 0.07 0.09 -0.22 -0.04 1.21 1.11 1aivA1 ILE 7 HG23 0.15 -0.01 -0.20 -0.04 0.93 0.82 1aivA1 ILE 7 HD13 0.02 -0.01 -0.32 -0.04 0.88 0.53 1aivA1 ARG 8 H -0.04 0.22 0.05 -0.55 8.46 8.15 1aivA1 ARG 8 HA 0.01 0.00 0.55 -0.75 4.34 4.14 1aivA1 ARG 8 HB2 -0.02 -0.20 0.24 -0.04 1.90 1.87 1aivA1 ARG 8 HB3 -0.01 0.17 0.09 -0.04 1.80 2.01 1aivA1 ARG 8 HG2 -0.03 0.06 -0.01 -0.04 1.67 1.65 1aivA1 ARG 8 HG3 -0.04 -0.02 -0.14 -0.04 1.67 1.43 1aivA1 ARG 8 HD2 -0.04 0.03 -0.09 -0.04 3.22 3.07 1aivA1 ARG 8 HD3 -0.05 -0.05 -0.14 -0.04 3.22 2.93 1aivA1 TRP 9 H 0.22 0.10 0.18 -0.55 7.97 7.92 1aivA1 TRP 9 HA -0.01 0.17 0.57 -0.75 4.62 4.59 1aivA1 TRP 9 HB2 0.01 0.06 0.07 -0.04 3.23 3.32 1aivA1 TRP 9 HB3 -0.03 -0.09 0.10 -0.04 3.23 3.17 1aivA1 TRP 9 HD1 -0.07 -0.16 -0.34 -0.04 7.22 6.61 1aivA1 TRP 9 HE1 -0.13 -0.10 0.04 -0.04 10.20 9.97 1aivA1 TRP 9 HE3 0.05 -0.00 -0.09 -0.04 7.59 7.51 1aivA1 TRP 9 HZ2 -0.21 0.20 0.22 -0.04 7.44 7.60 1aivA1 TRP 9 HZ3 0.21 0.03 -0.10 -0.04 7.13 7.23 1aivA1 TRP 9 HH2 0.19 0.03 0.13 -0.04 7.19 7.50 1aivA1 CYS 10 H -1.14 0.52 0.39 -0.55 8.50 7.73 1aivA1 CYS 10 HA -0.18 0.02 0.73 -0.75 4.58 4.40 1aivA1 CYS 10 HB2 -0.40 0.13 -0.02 -0.04 2.97 2.64 1aivA1 CYS 10 HB3 -0.43 -0.05 -0.07 -0.04 2.97 2.38 1aivA1 THR 11 H -0.05 0.05 -0.01 -0.55 8.28 7.72 1aivA1 THR 11 HA 0.09 0.30 1.00 -0.75 4.39 5.02 1aivA1 THR 11 HB 0.10 -0.21 0.08 -0.04 4.32 4.25 1aivA1 THR 11 HG23 0.26 0.02 -0.23 -0.04 1.22 1.23 1aivA1 ILE 12 H 0.07 -0.00 0.17 -0.55 8.25 7.94 1aivA1 ILE 12 HA 0.03 0.48 1.04 -0.75 4.18 4.98 1aivA1 ILE 12 HB 0.05 0.02 -0.03 -0.04 1.89 1.89 1aivA1 ILE 12 HG12 0.07 -0.02 0.09 -0.04 1.49 1.60 1aivA1 ILE 12 HG13 0.06 -0.14 0.14 -0.04 1.21 1.22 1aivA1 ILE 12 HG23 0.06 0.00 -0.24 -0.04 0.93 0.71 1aivA1 ILE 12 HD13 0.05 0.02 -0.02 -0.04 0.88 0.89 1aivA1 SER 13 H 0.05 -0.01 0.20 -0.55 8.46 8.16 1aivA1 SER 13 HA 0.03 0.34 1.00 -0.75 4.49 5.10 1aivA1 SER 13 HB2 0.03 -0.02 0.19 -0.04 3.95 4.11 1aivA1 SER 13 HB3 0.04 0.12 -0.01 -0.04 3.93 4.04 1aivA1 SER 14 H 0.02 0.22 0.18 -0.55 8.46 8.34 1aivA1 SER 14 HA 0.03 0.14 0.51 -0.75 4.49 4.42 1aivA1 SER 14 HB2 0.02 0.05 0.11 -0.04 3.95 4.09 1aivA1 SER 14 HB3 0.02 0.05 0.05 -0.04 3.93 4.01 1aivA1 PRO 15 HA 0.02 0.13 0.49 -0.51 4.44 4.57 1aivA1 PRO 15 HB2 0.03 0.04 -0.05 -0.04 2.28 2.26 1aivA1 PRO 15 HB3 0.02 0.10 0.04 -0.04 2.02 2.13 1aivA1 PRO 15 HG2 0.02 0.08 0.04 -0.04 2.03 2.12 1aivA1 PRO 15 HG3 0.02 0.09 0.05 -0.04 2.03 2.15 1aivA1 PRO 15 HD2 0.03 0.06 0.14 -0.04 3.68 3.87 1aivA1 PRO 15 HD3 0.02 0.11 0.19 -0.04 3.65 3.93 1aivA1 GLU 16 H 0.04 0.05 -0.44 -0.55 8.60 7.71 1aivA1 GLU 16 HA 0.04 0.19 0.59 -0.75 4.29 4.35 1aivA1 GLU 16 HB2 0.05 0.06 0.07 -0.04 2.09 2.23 1aivA1 GLU 16 HB3 0.07 -0.10 0.09 -0.04 1.99 2.01 1aivA1 GLU 16 HG2 0.09 0.10 -0.01 -0.04 2.34 2.48 1aivA1 GLU 16 HG3 0.04 0.07 0.06 -0.04 2.34 2.48 1aivA1 GLU 17 H 0.04 0.15 -0.30 -0.55 8.60 7.95 1aivA1 GLU 17 HA 0.07 0.07 0.45 -0.75 4.29 4.12 1aivA1 GLU 17 HB2 0.04 0.19 0.31 -0.04 2.09 2.59 1aivA1 GLU 17 HB3 0.03 0.03 0.11 -0.04 1.99 2.12 1aivA1 GLU 17 HG2 0.05 0.16 0.14 -0.04 2.34 2.65 1aivA1 GLU 17 HG3 0.03 -0.08 -0.06 -0.04 2.34 2.19 1aivA1 LYS 18 H 0.03 0.57 -0.06 -0.55 8.42 8.41 1aivA1 LYS 18 HA 0.02 0.03 0.41 -0.75 4.32 4.02 1aivA1 LYS 18 HB2 0.02 0.06 0.13 -0.04 1.87 2.04 1aivA1 LYS 18 HB3 0.03 0.10 0.05 -0.04 1.79 1.92 1aivA1 LYS 18 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 1aivA1 LYS 18 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 1aivA1 LYS 18 HD2 0.01 0.00 -0.02 -0.04 1.69 1.65 1aivA1 LYS 18 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1aivA1 LYS 18 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 1aivA1 LYS 18 HE3 0.02 0.06 -0.03 -0.04 2.99 3.00 1aivA1 LYS 19 H 0.04 0.25 -0.40 -0.55 8.42 7.76 1aivA1 LYS 19 HA 0.11 0.06 0.34 -0.75 4.32 4.08 1aivA1 LYS 19 HB2 0.16 0.02 0.02 -0.04 1.87 2.04 1aivA1 LYS 19 HB3 0.05 0.03 0.07 -0.04 1.79 1.90 1aivA1 LYS 19 HG2 0.03 0.25 0.02 -0.04 1.46 1.72 1aivA1 LYS 19 HG3 0.05 0.02 -0.50 -0.04 1.46 0.99 1aivA1 LYS 19 HD2 0.02 -0.06 -0.12 -0.04 1.69 1.48 1aivA1 LYS 19 HD3 -0.00 -0.10 -0.29 -0.04 1.68 1.25 1aivA1 LYS 19 HE2 0.27 0.00 -0.16 -0.04 2.99 3.07 1aivA1 LYS 19 HE3 0.03 -0.03 -0.10 -0.04 2.99 2.85 1aivA1 CYS 20 H 0.02 0.22 -0.68 -0.55 8.50 7.51 1aivA1 CYS 20 HA -0.11 0.08 0.45 -0.75 4.58 4.25 1aivA1 CYS 20 HB2 0.04 0.08 0.23 -0.04 2.97 3.28 1aivA1 CYS 20 HB3 0.03 -0.00 0.17 -0.04 2.97 3.13 1aivA1 ASN 21 H 0.00 0.45 0.04 -0.55 8.53 8.48 1aivA1 ASN 21 HA -0.02 -0.05 0.37 -0.75 4.76 4.31 1aivA1 ASN 21 HB2 -0.00 0.10 0.09 -0.04 2.88 3.02 1aivA1 ASN 21 HB3 -0.01 -0.04 0.12 -0.04 2.79 2.81 1aivA1 ASN 21 HD21 0.01 0.05 0.01 -0.04 7.03 7.06 1aivA1 ASN 21 HD22 0.00 -0.07 0.07 -0.04 7.74 7.70 1aivA1 ASN 22 H -0.01 0.36 -0.52 -0.55 8.53 7.82 1aivA1 ASN 22 HA -0.03 -0.01 0.29 -0.75 4.76 4.25 1aivA1 ASN 22 HB2 0.09 0.07 0.06 -0.04 2.88 3.06 1aivA1 ASN 22 HB3 0.08 -0.01 0.12 -0.04 2.79 2.94 1aivA1 ASN 22 HD21 0.02 -0.09 -0.03 -0.04 7.03 6.89 1aivA1 ASN 22 HD22 0.03 0.50 0.01 -0.04 7.74 8.25 1aivA1 LEU 23 H -0.14 0.33 -0.69 -0.55 8.37 7.32 1aivA1 LEU 23 HA -0.38 0.14 0.82 -0.75 4.35 4.18 1aivA1 LEU 23 HB2 -0.57 0.09 0.02 -0.04 1.64 1.14 1aivA1 LEU 23 HB3 -0.26 0.06 0.10 -0.04 1.64 1.51 1aivA1 LEU 23 HG -0.35 -0.09 -0.03 -0.04 1.64 1.12 1aivA1 LEU 23 HD13 -0.68 -0.01 0.07 -0.04 0.93 0.27 1aivA1 LEU 23 HD23 -0.39 0.01 0.01 -0.04 0.89 0.48 1aivA1 ARG 24 H -0.10 0.25 0.11 -0.55 8.46 8.17 1aivA1 ARG 24 HA -0.03 -0.03 0.37 -0.75 4.34 3.89 1aivA1 ARG 24 HB2 -0.03 -0.09 0.19 -0.04 1.90 1.93 1aivA1 ARG 24 HB3 -0.05 0.65 0.39 -0.04 1.80 2.74 1aivA1 ARG 24 HG2 -0.03 0.00 -0.22 -0.04 1.67 1.37 1aivA1 ARG 24 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.60 1aivA1 ARG 24 HD2 -0.05 -0.17 0.06 -0.04 3.22 3.02 1aivA1 ARG 24 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.14 1aivA1 ASP 25 H -0.08 0.19 -0.17 -0.55 8.40 7.79 1aivA1 ASP 25 HA -0.05 0.01 0.31 -0.75 4.63 4.15 1aivA1 ASP 25 HB2 -0.09 0.06 -0.04 -0.04 2.71 2.60 1aivA1 ASP 25 HB3 -0.05 -0.00 0.06 -0.04 2.70 2.66 1aivA1 LEU 26 H -0.19 0.53 -0.20 -0.55 8.37 7.96 1aivA1 LEU 26 HA -0.16 0.01 0.47 -0.75 4.35 3.91 1aivA1 LEU 26 HB2 -0.56 0.10 0.09 -0.04 1.64 1.24 1aivA1 LEU 26 HB3 -0.76 -0.03 -0.02 -0.04 1.64 0.79 1aivA1 LEU 26 HG -0.22 -0.06 -0.05 -0.04 1.64 1.26 1aivA1 LEU 26 HD13 -0.27 -0.04 0.03 -0.04 0.93 0.62 1aivA1 LEU 26 HD23 -0.50 -0.01 -0.00 -0.04 0.89 0.34 1aivA1 THR 27 H -0.13 0.36 -0.03 -0.55 8.28 7.94 1aivA1 THR 27 HA 0.16 0.04 0.35 -0.75 4.39 4.19 1aivA1 THR 27 HB 0.44 -0.04 -0.04 -0.04 4.32 4.65 1aivA1 THR 27 HG23 0.12 0.02 -0.20 -0.04 1.22 1.11 1aivA1 GLN 28 H -0.03 0.44 -0.48 -0.55 8.47 7.85 1aivA1 GLN 28 HA 0.00 0.04 0.25 -0.75 4.36 3.90 1aivA1 GLN 28 HB2 -0.03 0.33 0.14 -0.04 2.15 2.55 1aivA1 GLN 28 HB3 -0.02 -0.07 -0.04 -0.04 2.02 1.85 1aivA1 GLN 28 HG2 -0.02 -0.04 -0.05 -0.04 2.40 2.25 1aivA1 GLN 28 HG3 -0.02 0.15 -0.16 -0.04 2.39 2.32 1aivA1 GLN 28 HE21 -0.02 -0.05 -0.04 -0.04 6.97 6.82 1aivA1 GLN 28 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.61 1aivA1 GLN 29 H -0.03 0.39 0.19 -0.55 8.47 8.47 1aivA1 GLN 29 HA -0.00 -0.03 0.40 -0.75 4.36 3.98 1aivA1 GLN 29 HB2 -0.01 0.01 0.06 -0.04 2.15 2.17 1aivA1 GLN 29 HB3 0.00 -0.09 0.14 -0.04 2.02 2.04 1aivA1 GLN 29 HG2 -0.05 0.38 0.16 -0.04 2.40 2.85 1aivA1 GLN 29 HG3 -0.02 -0.11 0.02 -0.04 2.39 2.23 1aivA1 GLN 29 HE21 -0.02 -0.09 0.00 -0.04 6.97 6.82 1aivA1 GLN 29 HE22 -0.03 0.38 0.17 -0.04 7.69 8.17 1aivA1 GLU 30 H 0.02 0.30 -0.98 -0.55 8.60 7.39 1aivA1 GLU 30 HA 0.05 0.01 0.85 -0.75 4.29 4.44 1aivA1 GLU 30 HB2 0.04 0.27 0.01 -0.04 2.09 2.37 1aivA1 GLU 30 HB3 0.09 -0.12 -0.01 -0.04 1.99 1.92 1aivA1 GLU 30 HG2 0.12 0.01 -0.14 -0.04 2.34 2.28 1aivA1 GLU 30 HG3 0.27 -0.05 -0.11 -0.04 2.34 2.40 1aivA1 ARG 31 H 0.05 -0.01 0.12 -0.55 8.46 8.07 1aivA1 ARG 31 HA 0.04 0.07 0.38 -0.75 4.34 4.07 1aivA1 ARG 31 HB2 0.03 0.00 0.13 -0.04 1.90 2.02 1aivA1 ARG 31 HB3 0.05 -0.10 0.16 -0.04 1.80 1.87 1aivA1 ARG 31 HG2 0.04 0.03 -0.30 -0.04 1.67 1.39 1aivA1 ARG 31 HG3 0.03 0.03 -0.00 -0.04 1.67 1.68 1aivA1 ARG 31 HD2 0.03 0.00 -0.04 -0.04 3.22 3.17 1aivA1 ARG 31 HD3 0.05 -0.06 -0.03 -0.04 3.22 3.13 1aivA1 ILE 32 H 0.15 -0.03 0.01 -0.55 8.25 7.83 1aivA1 ILE 32 HA 0.04 0.09 0.65 -0.75 4.18 4.21 1aivA1 ILE 32 HB 0.90 0.06 -0.02 -0.04 1.89 2.78 1aivA1 ILE 32 HG12 0.15 -0.07 -0.12 -0.04 1.49 1.41 1aivA1 ILE 32 HG13 0.11 -0.03 -0.02 -0.04 1.21 1.22 1aivA1 ILE 32 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.82 1aivA1 ILE 32 HD13 0.12 -0.00 -0.01 -0.04 0.88 0.94 1aivA1 SER 33 H -0.17 0.25 0.30 -0.55 8.46 8.30 1aivA1 SER 33 HA -0.01 0.33 0.91 -0.75 4.49 4.97 1aivA1 SER 33 HB2 -0.11 -0.05 0.16 -0.04 3.95 3.92 1aivA1 SER 33 HB3 -0.09 -0.21 0.18 -0.04 3.93 3.78 1aivA1 LEU 34 H -0.14 0.25 0.15 -0.55 8.37 8.09 1aivA1 LEU 34 HA -0.32 0.24 0.58 -0.75 4.35 4.09 1aivA1 LEU 34 HB2 -0.01 0.02 -0.22 -0.04 1.64 1.40 1aivA1 LEU 34 HB3 -0.02 -0.07 0.01 -0.04 1.64 1.52 1aivA1 LEU 34 HG 0.01 0.30 0.20 -0.04 1.64 2.11 1aivA1 LEU 34 HD13 0.21 0.00 -0.02 -0.04 0.93 1.08 1aivA1 LEU 34 HD23 0.09 -0.11 0.06 -0.04 0.89 0.90 1aivA1 THR 35 H -0.02 0.16 -0.06 -0.55 8.28 7.82 1aivA1 THR 35 HA -0.02 0.05 0.38 -0.75 4.39 4.04 1aivA1 THR 35 HB -0.03 -0.09 -0.05 -0.04 4.32 4.11 1aivA1 THR 35 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.08 1aivA1 CYS 36 H 0.02 0.11 0.12 -0.55 8.50 8.20 1aivA1 CYS 36 HA 0.10 0.23 0.79 -0.75 4.58 4.94 1aivA1 CYS 36 HB2 0.04 -0.05 0.12 -0.04 2.97 3.04 1aivA1 CYS 36 HB3 0.09 0.11 0.06 -0.04 2.97 3.19 1aivA1 VAL 37 H 0.06 0.35 0.25 -0.55 8.24 8.35 1aivA1 VAL 37 HA 0.01 0.21 0.82 -0.75 4.13 4.42 1aivA1 VAL 37 HB -0.02 -0.11 0.11 -0.04 2.12 2.05 1aivA1 VAL 37 HG13 -0.02 -0.01 0.06 -0.04 0.97 0.97 1aivA1 VAL 37 HG23 -0.01 0.09 -0.11 -0.04 0.95 0.88 1aivA1 GLN 38 H -0.01 0.30 0.06 -0.55 8.47 8.28 1aivA1 GLN 38 HA 0.01 -0.07 0.26 -0.75 4.36 3.82 1aivA1 GLN 38 HB2 0.03 0.14 0.02 -0.04 2.15 2.29 1aivA1 GLN 38 HB3 0.01 -0.01 -0.22 -0.04 2.02 1.76 1aivA1 GLN 38 HG2 0.01 -0.03 -0.21 -0.04 2.40 2.14 1aivA1 GLN 38 HG3 0.01 -0.02 -0.50 -0.04 2.39 1.83 1aivA1 GLN 38 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 1aivA1 GLN 38 HE22 0.01 -0.06 -0.20 -0.04 7.69 7.40 1aivA1 LYS 39 H -0.00 0.45 -0.05 -0.55 8.42 8.26 1aivA1 LYS 39 HA -0.02 0.10 0.78 -0.75 4.32 4.44 1aivA1 LYS 39 HB2 -0.03 0.23 0.21 -0.04 1.87 2.23 1aivA1 LYS 39 HB3 -0.04 -0.18 0.07 -0.04 1.79 1.59 1aivA1 LYS 39 HG2 -0.05 -0.10 -0.29 -0.04 1.46 0.98 1aivA1 LYS 39 HG3 -0.06 -0.04 -0.18 -0.04 1.46 1.13 1aivA1 LYS 39 HD2 -0.04 -0.06 -0.04 -0.04 1.69 1.51 1aivA1 LYS 39 HD3 -0.03 0.48 0.03 -0.04 1.68 2.12 1aivA1 LYS 39 HE2 -0.04 -0.08 -0.12 -0.04 2.99 2.71 1aivA1 LYS 39 HE3 -0.05 -0.01 -0.14 -0.04 2.99 2.75 1aivA1 ALA 40 H -0.01 0.13 0.13 -0.55 8.40 8.11 1aivA1 ALA 40 HA 0.01 0.17 0.47 -0.75 4.34 4.23 1aivA1 ALA 40 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.48 1aivA1 THR 41 H -0.01 0.01 -0.23 -0.55 8.28 7.50 1aivA1 THR 41 HA 0.06 0.28 0.83 -0.75 4.39 4.80 1aivA1 THR 41 HB -0.07 -0.12 0.19 -0.04 4.32 4.29 1aivA1 THR 41 HG23 -0.01 0.04 -0.15 -0.04 1.22 1.06 1aivA1 TYR 42 H 0.14 0.18 0.17 -0.55 8.29 8.22 1aivA1 TYR 42 HA -0.06 0.29 0.82 -0.75 4.56 4.85 1aivA1 TYR 42 HB2 -0.05 0.08 0.01 -0.04 3.06 3.07 1aivA1 TYR 42 HB3 -0.02 0.06 0.02 -0.04 2.98 3.00 1aivA1 TYR 42 HD2 -0.01 0.02 -0.07 -0.04 7.15 7.05 1aivA1 TYR 42 HE2 0.03 0.04 -0.03 -0.04 6.85 6.85 1aivA1 LEU 43 H -0.51 0.05 0.03 -0.55 8.37 7.40 1aivA1 LEU 43 HA -0.40 0.18 0.39 -0.75 4.35 3.76 1aivA1 LEU 43 HB2 -0.24 -0.05 0.03 -0.04 1.64 1.34 1aivA1 LEU 43 HB3 -0.21 0.12 -0.02 -0.04 1.64 1.49 1aivA1 LEU 43 HG -0.24 0.09 0.01 -0.04 1.64 1.47 1aivA1 LEU 43 HD13 -0.66 0.01 -0.05 -0.04 0.93 0.19 1aivA1 LEU 43 HD23 -0.51 -0.04 0.07 -0.04 0.89 0.37 1aivA1 ASP 44 H -0.14 -0.01 -0.32 -0.55 8.40 7.38 1aivA1 ASP 44 HA -0.11 0.16 0.45 -0.75 4.63 4.38 1aivA1 ASP 44 HB2 -0.06 -0.11 0.04 -0.04 2.71 2.53 1aivA1 ASP 44 HB3 -0.06 0.10 -0.04 -0.04 2.70 2.67 1aivA1 CYS 45 H -0.08 0.19 -0.36 -0.55 8.50 7.71 1aivA1 CYS 45 HA -0.10 0.03 0.22 -0.75 4.58 3.98 1aivA1 CYS 45 HB2 -0.03 0.06 0.21 -0.04 2.97 3.16 1aivA1 CYS 45 HB3 -0.09 0.05 -0.10 -0.04 2.97 2.79 1aivA1 ILE 46 H -0.17 0.14 -0.82 -0.55 8.25 6.86 1aivA1 ILE 46 HA -0.17 0.08 0.47 -0.75 4.18 3.81 1aivA1 ILE 46 HB -0.29 0.00 0.10 -0.04 1.89 1.67 1aivA1 ILE 46 HG12 0.00 0.27 -0.06 -0.04 1.49 1.66 1aivA1 ILE 46 HG13 0.05 -0.12 -0.16 -0.04 1.21 0.94 1aivA1 ILE 46 HG23 -0.38 0.01 -0.20 -0.04 0.93 0.32 1aivA1 ILE 46 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.69 1aivA1 LYS 47 H -0.32 0.50 -0.04 -0.55 8.42 8.02 1aivA1 LYS 47 HA -0.56 0.07 0.46 -0.75 4.32 3.54 1aivA1 LYS 47 HB2 -0.26 0.02 0.13 -0.04 1.87 1.71 1aivA1 LYS 47 HB3 -0.14 0.01 0.13 -0.04 1.79 1.74 1aivA1 LYS 47 HG2 -0.00 0.01 -0.05 -0.04 1.46 1.38 1aivA1 LYS 47 HG3 0.16 0.01 0.06 -0.04 1.46 1.65 1aivA1 LYS 47 HD2 0.05 0.00 -0.01 -0.04 1.69 1.70 1aivA1 LYS 47 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.65 1aivA1 LYS 47 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1aivA1 LYS 47 HE3 -0.02 0.03 -0.07 -0.04 2.99 2.89 1aivA1 ALA 48 H -0.15 0.43 -0.43 -0.55 8.40 7.70 1aivA1 ALA 48 HA -0.06 0.05 0.31 -0.75 4.34 3.88 1aivA1 ALA 48 HB3 -0.08 0.02 -0.09 -0.04 1.41 1.22 1aivA1 ILE 49 H -0.11 0.46 -0.16 -0.55 8.25 7.89 1aivA1 ILE 49 HA -0.07 -0.09 0.14 -0.75 4.18 3.41 1aivA1 ILE 49 HB -0.08 0.17 -0.29 -0.04 1.89 1.65 1aivA1 ILE 49 HG12 -0.14 0.12 0.20 -0.04 1.49 1.64 1aivA1 ILE 49 HG13 -0.09 0.10 -0.06 -0.04 1.21 1.12 1aivA1 ILE 49 HG23 -0.15 -0.03 -0.26 -0.04 0.93 0.44 1aivA1 ILE 49 HD13 -0.12 -0.05 -0.13 -0.04 0.88 0.54 1aivA1 ALA 50 H -0.10 0.34 -0.59 -0.55 8.40 7.51 1aivA1 ALA 50 HA 0.01 0.01 0.29 -0.75 4.34 3.89 1aivA1 ALA 50 HB3 0.03 0.05 0.09 -0.04 1.41 1.54 1aivA1 ASN 51 H -0.00 0.49 -0.14 -0.55 8.53 8.33 1aivA1 ASN 51 HA 0.02 0.06 0.50 -0.75 4.76 4.60 1aivA1 ASN 51 HB2 0.00 0.07 0.23 -0.04 2.88 3.14 1aivA1 ASN 51 HB3 0.01 -0.06 0.24 -0.04 2.79 2.94 1aivA1 ASN 51 HD21 0.06 -0.07 0.04 -0.04 7.03 7.01 1aivA1 ASN 51 HD22 0.02 -0.05 0.06 -0.04 7.74 7.73 1aivA1 ASN 52 H -0.00 0.66 -0.56 -0.55 8.53 8.08 1aivA1 ASN 52 HA -0.01 0.15 0.38 -0.75 4.76 4.53 1aivA1 ASN 52 HB2 0.00 -0.03 0.03 -0.04 2.88 2.84 1aivA1 ASN 52 HB3 -0.00 0.08 -0.05 -0.04 2.79 2.77 1aivA1 ASN 52 HD21 -0.00 -0.06 0.04 -0.04 7.03 6.96 1aivA1 ASN 52 HD22 -0.00 0.01 0.01 -0.04 7.74 7.71 1aivA1 GLU 53 H -0.02 0.21 -1.12 -0.55 8.60 7.12 1aivA1 GLU 53 HA -0.02 0.00 0.34 -0.75 4.29 3.86 1aivA1 GLU 53 HB2 -0.04 0.06 -0.12 -0.04 2.09 1.94 1aivA1 GLU 53 HB3 -0.03 -0.14 0.01 -0.04 1.99 1.80 1aivA1 GLU 53 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.29 1aivA1 GLU 53 HG3 -0.01 0.17 0.06 -0.04 2.34 2.51 1aivA1 ALA 54 H -0.04 0.32 -0.54 -0.55 8.40 7.60 1aivA1 ALA 54 HA -0.04 0.10 0.44 -0.75 4.34 4.09 1aivA1 ALA 54 HB3 -0.08 -0.00 -0.22 -0.04 1.41 1.07 1aivA1 ASP 55 H -0.04 0.36 0.19 -0.55 8.40 8.35 1aivA1 ASP 55 HA -0.02 0.17 0.78 -0.75 4.63 4.80 1aivA1 ASP 55 HB2 0.00 0.08 0.15 -0.04 2.71 2.90 1aivA1 ASP 55 HB3 0.03 0.02 0.01 -0.04 2.70 2.72 1aivA1 ALA 56 H -0.09 0.26 0.14 -0.55 8.40 8.17 1aivA1 ALA 56 HA -0.14 0.11 0.49 -0.75 4.34 4.05 1aivA1 ALA 56 HB3 0.02 0.04 -0.06 -0.04 1.41 1.37 1aivA1 ILE 57 H -0.26 0.29 0.04 -0.55 8.25 7.77 1aivA1 ILE 57 HA -1.93 0.09 0.62 -0.75 4.18 2.22 1aivA1 ILE 57 HB -0.60 0.01 -0.10 -0.04 1.89 1.15 1aivA1 ILE 57 HG12 -0.22 0.17 -0.24 -0.04 1.49 1.16 1aivA1 ILE 57 HG13 -0.60 0.21 0.14 -0.04 1.21 0.92 1aivA1 ILE 57 HG23 -0.18 -0.03 -0.21 -0.04 0.93 0.47 1aivA1 ILE 57 HD13 -0.12 -0.06 -0.19 -0.04 0.88 0.46 1aivA1 SER 58 H -0.13 0.23 0.18 -0.55 8.46 8.20 1aivA1 SER 58 HA 0.23 0.07 0.89 -0.75 4.49 4.92 1aivA1 SER 58 HB2 1.17 -0.00 0.15 -0.04 3.95 5.23 1aivA1 SER 58 HB3 0.62 0.02 0.17 -0.04 3.93 4.70 1aivA1 LEU 59 H 0.08 0.47 0.25 -0.55 8.37 8.63 1aivA1 LEU 59 HA -0.07 0.20 0.91 -0.75 4.35 4.63 1aivA1 LEU 59 HB2 0.03 0.02 -0.07 -0.04 1.64 1.57 1aivA1 LEU 59 HB3 -0.03 -0.23 0.08 -0.04 1.64 1.41 1aivA1 LEU 59 HG -0.02 0.17 -0.42 -0.04 1.64 1.33 1aivA1 LEU 59 HD13 0.07 -0.02 -0.21 -0.04 0.93 0.73 1aivA1 LEU 59 HD23 -0.08 0.08 -0.13 -0.04 0.89 0.72 1aivA1 ASP 60 H -0.12 0.09 0.15 -0.55 8.40 7.98 1aivA1 ASP 60 HA 0.12 0.21 0.78 -0.75 4.63 4.98 1aivA1 ASP 60 HB2 -0.22 0.17 0.07 -0.04 2.71 2.68 1aivA1 ASP 60 HB3 -0.04 -0.05 0.09 -0.04 2.70 2.65 1aivA1 GLY 61 H 0.15 0.23 0.09 -0.55 8.43 8.35 1aivA1 GLY 61 HA2 0.06 0.16 0.34 -0.51 4.01 4.06 1aivA1 GLY 61 HA3 -0.11 0.13 0.24 -0.51 4.01 3.75 1aivA1 GLY 62 H 0.12 0.07 -0.14 -0.55 8.43 7.93 1aivA1 GLY 62 HA2 0.36 0.16 0.42 -0.51 4.01 4.44 1aivA1 GLY 62 HA3 0.20 0.05 0.26 -0.51 4.01 4.01 1aivA1 GLN 63 H 0.08 0.04 -0.50 -0.55 8.47 7.55 1aivA1 GLN 63 HA 0.23 0.18 0.69 -0.75 4.36 4.70 1aivA1 GLN 63 HB2 -0.04 0.06 0.02 -0.04 2.15 2.14 1aivA1 GLN 63 HB3 -0.05 0.05 -0.03 -0.04 2.02 1.95 1aivA1 GLN 63 HG2 -0.56 0.07 -0.07 -0.04 2.40 1.80 1aivA1 GLN 63 HG3 -0.11 -0.16 -0.05 -0.04 2.39 2.03 1aivA1 GLN 63 HE21 -0.33 0.11 -0.00 -0.04 6.97 6.70 1aivA1 GLN 63 HE22 -0.56 0.01 -0.02 -0.04 7.69 7.08 1aivA1 ALA 64 H 0.11 0.94 0.14 -0.55 8.40 9.04 1aivA1 ALA 64 HA 0.13 0.04 0.24 -0.75 4.34 3.99 1aivA1 ALA 64 HB3 0.15 0.01 -0.09 -0.04 1.41 1.43 1aivA1 PHE 65 H 0.34 0.05 -1.13 -0.55 8.34 7.04 1aivA1 PHE 65 HA 0.19 0.08 0.43 -0.75 4.62 4.56 1aivA1 PHE 65 HB2 0.22 0.08 -0.05 -0.04 3.15 3.37 1aivA1 PHE 65 HB3 0.16 -0.06 0.01 -0.04 3.06 3.13 1aivA1 PHE 65 HD2 0.15 -0.05 -0.05 -0.04 7.28 7.29 1aivA1 PHE 65 HE2 -0.01 0.03 -0.11 -0.04 7.38 7.25 1aivA1 PHE 65 HZ -0.26 0.08 -0.12 -0.04 7.32 6.98 1aivA1 GLU 66 H 0.27 0.12 -0.02 -0.55 8.60 8.42 1aivA1 GLU 66 HA -0.11 0.05 0.35 -0.75 4.29 3.83 1aivA1 GLU 66 HB2 0.23 0.02 0.18 -0.04 2.09 2.49 1aivA1 GLU 66 HB3 0.08 -0.02 0.06 -0.04 1.99 2.07 1aivA1 GLU 66 HG2 0.05 0.02 0.07 -0.04 2.34 2.44 1aivA1 GLU 66 HG3 0.22 0.05 0.18 -0.04 2.34 2.76 1aivA1 ALA 67 H 0.16 0.62 -0.27 -0.55 8.40 8.37 1aivA1 ALA 67 HA 0.08 0.02 0.25 -0.75 4.34 3.94 1aivA1 ALA 67 HB3 0.09 -0.02 -0.09 -0.04 1.41 1.35 1aivA1 GLY 68 H 0.16 0.32 -0.49 -0.55 8.43 7.87 1aivA1 GLY 68 HA2 0.11 0.11 0.59 -0.51 4.01 4.32 1aivA1 GLY 68 HA3 0.17 -0.08 0.39 -0.51 4.01 3.98 1aivA1 LEU 69 H 0.04 0.32 -0.42 -0.55 8.37 7.77 1aivA1 LEU 69 HA -0.01 0.03 0.59 -0.75 4.35 4.21 1aivA1 LEU 69 HB2 -0.10 0.16 0.15 -0.04 1.64 1.81 1aivA1 LEU 69 HB3 -0.11 0.07 -0.00 -0.04 1.64 1.55 1aivA1 LEU 69 HG -0.27 0.01 0.02 -0.04 1.64 1.36 1aivA1 LEU 69 HD13 -0.32 0.07 -0.14 -0.04 0.93 0.50 1aivA1 LEU 69 HD23 -0.77 -0.04 -0.15 -0.04 0.89 -0.10 1aivA1 ALA 70 H -0.06 0.13 0.16 -0.55 8.40 8.08 1aivA1 ALA 70 HA -0.12 -0.00 0.29 -0.75 4.34 3.75 1aivA1 ALA 70 HB3 -0.08 0.03 0.08 -0.04 1.41 1.41 1aivA1 PRO 71 HA -0.15 0.04 0.30 -0.51 4.44 4.12 1aivA1 PRO 71 HB2 -0.21 0.07 0.01 -0.04 2.28 2.11 1aivA1 PRO 71 HB3 -0.12 0.02 0.11 -0.04 2.02 2.00 1aivA1 PRO 71 HG2 -0.19 0.02 0.07 -0.04 2.03 1.89 1aivA1 PRO 71 HG3 -0.17 0.01 0.03 -0.04 2.03 1.85 1aivA1 PRO 71 HD2 -0.95 0.07 0.24 -0.04 3.68 2.99 1aivA1 PRO 71 HD3 -0.38 0.17 0.41 -0.04 3.65 3.80 1aivA1 TYR 72 H -0.63 0.20 -0.06 -0.55 8.29 7.24 1aivA1 TYR 72 HA -0.01 0.02 0.36 -0.75 4.56 4.18 1aivA1 TYR 72 HB2 -0.01 0.38 0.12 -0.04 3.06 3.51 1aivA1 TYR 72 HB3 -0.01 -0.04 0.02 -0.04 2.98 2.90 1aivA1 TYR 72 HD2 -0.03 0.11 -0.09 -0.04 7.15 7.10 1aivA1 TYR 72 HE2 -0.04 -0.03 -0.03 -0.04 6.85 6.71 1aivA1 LYS 73 H 0.06 0.22 -0.70 -0.55 8.42 7.45 1aivA1 LYS 73 HA 0.07 0.34 0.15 -0.75 4.32 4.14 1aivA1 LYS 73 HB2 0.03 0.06 -0.27 -0.04 1.87 1.65 1aivA1 LYS 73 HB3 0.04 -0.04 0.15 -0.04 1.79 1.89 1aivA1 LYS 73 HG2 0.04 0.09 0.03 -0.04 1.46 1.59 1aivA1 LYS 73 HG3 0.01 -0.15 -0.17 -0.04 1.46 1.10 1aivA1 LYS 73 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 1aivA1 LYS 73 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.65 1aivA1 LYS 73 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1aivA1 LYS 73 HE3 -0.00 -0.06 -0.00 -0.04 2.99 2.89 1aivA1 LEU 74 H 0.10 0.42 -0.01 -0.55 8.37 8.33 1aivA1 LEU 74 HA 0.05 0.16 0.80 -0.75 4.35 4.61 1aivA1 LEU 74 HB2 0.06 -0.08 -0.10 -0.04 1.64 1.49 1aivA1 LEU 74 HB3 0.03 -0.15 -0.05 -0.04 1.64 1.42 1aivA1 LEU 74 HG 0.10 0.04 -0.15 -0.04 1.64 1.59 1aivA1 LEU 74 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.76 1aivA1 LEU 74 HD23 0.03 -0.00 -0.21 -0.04 0.89 0.67 1aivA1 LYS 75 H 0.03 0.70 0.36 -0.55 8.42 8.96 1aivA1 LYS 75 HA 0.04 0.08 0.71 -0.75 4.32 4.40 1aivA1 LYS 75 HB2 0.02 0.12 0.10 -0.04 1.87 2.07 1aivA1 LYS 75 HB3 0.01 0.12 -0.05 -0.04 1.79 1.83 1aivA1 LYS 75 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.42 1aivA1 LYS 75 HG3 0.03 -0.01 -0.05 -0.04 1.46 1.39 1aivA1 LYS 75 HD2 0.01 -0.13 0.04 -0.04 1.69 1.57 1aivA1 LYS 75 HD3 0.01 0.17 0.02 -0.04 1.68 1.83 1aivA1 LYS 75 HE2 0.02 0.12 -0.06 -0.04 2.99 3.03 1aivA1 LYS 75 HE3 0.02 -0.09 -0.03 -0.04 2.99 2.85 1aivA1 PRO 76 HA -0.05 0.03 0.47 -0.51 4.44 4.39 1aivA1 PRO 76 HB2 -0.27 -0.03 -0.08 -0.04 2.28 1.85 1aivA1 PRO 76 HB3 -0.10 -0.09 -0.06 -0.04 2.02 1.74 1aivA1 PRO 76 HG2 -0.01 0.15 0.08 -0.04 2.03 2.21 1aivA1 PRO 76 HG3 0.07 -0.13 -0.25 -0.04 2.03 1.69 1aivA1 PRO 76 HD2 0.03 0.37 0.31 -0.04 3.68 4.35 1aivA1 PRO 76 HD3 0.06 0.04 0.13 -0.04 3.65 3.84 1aivA1 ILE 77 H -0.00 1.07 0.48 -0.55 8.25 9.25 1aivA1 ILE 77 HA -0.05 0.25 0.71 -0.75 4.18 4.33 1aivA1 ILE 77 HB 0.06 -0.14 -0.02 -0.04 1.89 1.75 1aivA1 ILE 77 HG12 0.13 0.05 -0.13 -0.04 1.49 1.49 1aivA1 ILE 77 HG13 0.08 0.27 0.17 -0.04 1.21 1.70 1aivA1 ILE 77 HG23 0.04 0.03 -0.22 -0.04 0.93 0.74 1aivA1 ILE 77 HD13 0.20 -0.03 -0.29 -0.04 0.88 0.72 1aivA1 ALA 78 H -0.01 0.13 0.16 -0.55 8.40 8.13 1aivA1 ALA 78 HA -0.06 0.00 0.54 -0.75 4.34 4.07 1aivA1 ALA 78 HB3 0.11 0.06 -0.07 -0.04 1.41 1.47 1aivA1 ALA 79 H 0.01 0.28 0.09 -0.55 8.40 8.24 1aivA1 ALA 79 HA 0.02 0.06 0.84 -0.75 4.34 4.51 1aivA1 ALA 79 HB3 0.15 0.00 0.15 -0.04 1.41 1.67 1aivA1 GLU 80 H 0.03 0.36 0.31 -0.55 8.60 8.75 1aivA1 GLU 80 HA -0.05 0.12 1.01 -0.75 4.29 4.61 1aivA1 GLU 80 HB2 -0.07 -0.08 -0.00 -0.04 2.09 1.89 1aivA1 GLU 80 HB3 -0.08 -0.01 0.09 -0.04 1.99 1.95 1aivA1 GLU 80 HG2 0.01 0.02 -0.17 -0.04 2.34 2.16 1aivA1 GLU 80 HG3 0.12 0.42 -0.08 -0.04 2.34 2.76 1aivA1 VAL 81 H -0.30 0.74 0.45 -0.55 8.24 8.57 1aivA1 VAL 81 HA -0.60 0.34 1.09 -0.75 4.13 4.20 1aivA1 VAL 81 HB -0.18 0.03 0.00 -0.04 2.12 1.93 1aivA1 VAL 81 HG13 -0.09 -0.02 -0.24 -0.04 0.97 0.58 1aivA1 VAL 81 HG23 -0.17 -0.03 -0.31 -0.04 0.95 0.41 1aivA1 TYR 82 H -0.21 0.50 0.21 -0.55 8.29 8.24 1aivA1 TYR 82 HA -0.13 0.14 1.02 -0.75 4.56 4.83 1aivA1 TYR 82 HB2 -0.33 -0.08 -0.07 -0.04 3.06 2.54 1aivA1 TYR 82 HB3 -0.20 0.03 0.12 -0.04 2.98 2.89 1aivA1 TYR 82 HD2 -0.19 0.13 -0.03 -0.04 7.15 7.03 1aivA1 TYR 82 HE2 -0.24 -0.03 -0.26 -0.04 6.85 6.28 1aivA1 GLU 83 H -0.04 0.22 0.09 -0.55 8.60 8.33 1aivA1 GLU 83 HA -0.03 0.16 1.04 -0.75 4.29 4.70 1aivA1 GLU 83 HB2 0.01 0.05 0.02 -0.04 2.09 2.14 1aivA1 GLU 83 HB3 -0.02 0.04 0.01 -0.04 1.99 1.97 1aivA1 GLU 83 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 1aivA1 GLU 83 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 1aivA1 HIS 84 H 0.05 0.16 0.01 -0.55 8.41 8.09 1aivA1 HIS 84 HA 0.03 0.26 0.93 -0.75 4.63 5.09 1aivA1 HIS 84 HB2 0.07 -0.08 0.09 -0.04 3.26 3.30 1aivA1 HIS 84 HB3 0.05 -0.05 0.10 -0.04 3.20 3.26 1aivA1 HIS 84 HD2 0.22 -0.02 -0.04 -0.04 6.97 7.08 1aivA1 HIS 84 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 1aivA1 THR 85 H 0.17 -0.02 0.06 -0.55 8.28 7.94 1aivA1 THR 85 HA 0.06 0.18 0.50 -0.75 4.39 4.38 1aivA1 THR 85 HB 0.06 -0.13 0.09 -0.04 4.32 4.30 1aivA1 THR 85 HG23 0.03 0.02 0.01 -0.04 1.22 1.23 1aivA1 GLU 86 H 0.09 0.08 0.14 -0.55 8.60 8.37 1aivA1 GLU 86 HA 0.04 0.06 0.34 -0.75 4.29 3.98 1aivA1 GLU 86 HB2 0.06 -0.04 0.05 -0.04 2.09 2.12 1aivA1 GLU 86 HB3 0.03 0.07 0.06 -0.04 1.99 2.11 1aivA1 GLU 86 HG2 0.16 0.03 0.07 -0.04 2.34 2.55 1aivA1 GLU 86 HG3 0.11 -0.01 0.15 -0.04 2.34 2.54 1aivA1 GLY 87 H 0.05 -0.02 -0.27 -0.55 8.43 7.65 1aivA1 GLY 87 HA2 0.02 0.16 0.41 -0.51 4.01 4.10 1aivA1 GLY 87 HA3 0.01 0.01 0.35 -0.51 4.01 3.87 1aivA1 SER 88 H 0.01 0.21 -0.01 -0.55 8.46 8.12 1aivA1 SER 88 HA -0.01 0.20 0.83 -0.75 4.49 4.76 1aivA1 SER 88 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 1aivA1 SER 88 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 1aivA1 THR 89 H 0.01 0.19 -0.16 -0.55 8.28 7.77 1aivA1 THR 89 HA 0.01 0.06 0.30 -0.75 4.39 4.00 1aivA1 THR 89 HB 0.16 0.04 -0.07 -0.04 4.32 4.40 1aivA1 THR 89 HG23 0.18 -0.02 -0.01 -0.04 1.22 1.32 1aivA1 THR 90 H -0.01 0.30 0.20 -0.55 8.28 8.23 1aivA1 THR 90 HA -0.09 0.27 0.94 -0.75 4.39 4.76 1aivA1 THR 90 HB 0.01 -0.03 0.09 -0.04 4.32 4.34 1aivA1 THR 90 HG23 0.09 0.02 0.15 -0.04 1.22 1.43 1aivA1 SER 91 H -0.02 0.06 0.13 -0.55 8.46 8.09 1aivA1 SER 91 HA -0.02 0.14 0.13 -0.75 4.49 3.98 1aivA1 SER 91 HB2 0.09 0.27 -0.11 -0.04 3.95 4.15 1aivA1 SER 91 HB3 0.01 0.08 -0.32 -0.04 3.93 3.66 1aivA1 TYR 92 H 0.15 0.98 0.19 -0.55 8.29 9.06 1aivA1 TYR 92 HA -0.01 0.00 0.58 -0.75 4.56 4.38 1aivA1 TYR 92 HB2 0.03 0.06 0.07 -0.04 3.06 3.19 1aivA1 TYR 92 HB3 0.05 -0.09 0.09 -0.04 2.98 2.99 1aivA1 TYR 92 HD2 0.02 -0.09 0.11 -0.04 7.15 7.15 1aivA1 TYR 92 HE2 -0.07 -0.05 -0.02 -0.04 6.85 6.67 1aivA1 TYR 93 H -0.15 0.12 0.06 -0.55 8.29 7.77 1aivA1 TYR 93 HA -0.07 0.05 0.51 -0.75 4.56 4.30 1aivA1 TYR 93 HB2 -0.60 -0.07 0.10 -0.04 3.06 2.45 1aivA1 TYR 93 HB3 -0.08 0.01 -0.06 -0.04 2.98 2.81 1aivA1 TYR 93 HD2 0.13 -0.09 -0.12 -0.04 7.15 7.03 1aivA1 TYR 93 HE2 0.02 0.05 -0.01 -0.04 6.85 6.87 1aivA1 ALA 94 H 0.03 0.51 0.34 -0.55 8.40 8.73 1aivA1 ALA 94 HA 0.10 0.08 0.85 -0.75 4.34 4.61 1aivA1 ALA 94 HB3 0.09 -0.01 0.13 -0.04 1.41 1.58 1aivA1 VAL 95 H 0.14 0.26 0.22 -0.55 8.24 8.31 1aivA1 VAL 95 HA 0.36 -0.09 0.96 -0.75 4.13 4.60 1aivA1 VAL 95 HB 0.22 -0.10 0.05 -0.04 2.12 2.25 1aivA1 VAL 95 HG13 0.15 0.04 -0.08 -0.04 0.97 1.04 1aivA1 VAL 95 HG23 0.25 -0.03 0.25 -0.04 0.95 1.39 1aivA1 ALA 96 H 0.25 0.31 0.28 -0.55 8.40 8.69 1aivA1 ALA 96 HA 0.16 -0.06 0.70 -0.75 4.34 4.39 1aivA1 ALA 96 HB3 0.21 0.08 0.06 -0.04 1.41 1.73 1aivA1 VAL 97 H 0.09 0.60 0.41 -0.55 8.24 8.79 1aivA1 VAL 97 HA 0.13 0.15 0.95 -0.75 4.13 4.60 1aivA1 VAL 97 HB 0.13 -0.05 -0.14 -0.04 2.12 2.02 1aivA1 VAL 97 HG13 0.08 -0.04 -0.04 -0.04 0.97 0.92 1aivA1 VAL 97 HG23 0.14 0.02 -0.31 -0.04 0.95 0.75 1aivA1 VAL 98 H 0.10 0.66 0.37 -0.55 8.24 8.83 1aivA1 VAL 98 HA 0.08 0.17 0.86 -0.75 4.13 4.48 1aivA1 VAL 98 HB 0.08 -0.07 0.02 -0.04 2.12 2.11 1aivA1 VAL 98 HG13 0.00 0.05 -0.09 -0.04 0.97 0.88 1aivA1 VAL 98 HG23 0.10 0.03 0.19 -0.04 0.95 1.22 1aivA1 LYS 99 H 0.13 0.16 0.20 -0.55 8.42 8.35 1aivA1 LYS 99 HA 0.14 0.20 0.87 -0.75 4.32 4.78 1aivA1 LYS 99 HB2 0.07 -0.05 0.11 -0.04 1.87 1.96 1aivA1 LYS 99 HB3 0.01 0.06 0.17 -0.04 1.79 1.99 1aivA1 LYS 99 HG2 0.24 0.04 0.06 -0.04 1.46 1.75 1aivA1 LYS 99 HG3 0.21 -0.09 0.13 -0.04 1.46 1.66 1aivA1 LYS 99 HD2 0.11 0.18 0.11 -0.04 1.69 2.05 1aivA1 LYS 99 HD3 0.07 -0.05 0.08 -0.04 1.68 1.73 1aivA1 LYS 99 HE2 0.01 -0.07 0.05 -0.04 2.99 2.93 1aivA1 LYS 99 HE3 -0.02 0.04 0.08 -0.04 2.99 3.04 1aivA1 LYS 100 H -0.02 0.36 0.08 -0.55 8.42 8.29 1aivA1 LYS 100 HA 0.00 -0.02 0.32 -0.75 4.32 3.86 1aivA1 LYS 100 HB2 -0.02 0.18 0.09 -0.04 1.87 2.08 1aivA1 LYS 100 HB3 -0.04 0.01 0.14 -0.04 1.79 1.85 1aivA1 LYS 100 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.35 1aivA1 LYS 100 HG3 -0.01 0.01 -0.13 -0.04 1.46 1.29 1aivA1 LYS 100 HD2 -0.01 -0.10 0.09 -0.04 1.69 1.63 1aivA1 LYS 100 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 1aivA1 LYS 100 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1aivA1 LYS 100 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1aivA1 GLY 101 H -0.01 0.07 0.15 -0.55 8.43 8.09 1aivA1 GLY 101 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.74 1aivA1 GLY 101 HA3 0.00 0.09 0.38 -0.51 4.01 3.96 1aivA1 THR 102 H -0.03 0.06 0.02 -0.55 8.28 7.78 1aivA1 THR 102 HA 0.03 0.13 0.82 -0.75 4.39 4.62 1aivA1 THR 102 HB -0.33 -0.02 -0.04 -0.04 4.32 3.89 1aivA1 THR 102 HG23 0.03 0.04 -0.11 -0.04 1.22 1.14 1aivA1 GLU 103 H 0.10 0.20 0.14 -0.55 8.60 8.50 1aivA1 GLU 103 HA 0.05 0.13 0.66 -0.75 4.29 4.37 1aivA1 GLU 103 HB2 0.09 -0.02 0.24 -0.04 2.09 2.35 1aivA1 GLU 103 HB3 0.05 0.01 0.09 -0.04 1.99 2.10 1aivA1 GLU 103 HG2 0.07 -0.02 0.07 -0.04 2.34 2.42 1aivA1 GLU 103 HG3 0.07 0.10 0.11 -0.04 2.34 2.58 1aivA1 PHE 104 H -0.05 0.58 -0.29 -0.55 8.34 8.02 1aivA1 PHE 104 HA 0.02 0.01 0.28 -0.75 4.62 4.18 1aivA1 PHE 104 HB2 0.02 -0.17 0.03 -0.04 3.15 3.00 1aivA1 PHE 104 HB3 0.02 0.21 -0.24 -0.04 3.06 3.01 1aivA1 PHE 104 HD2 0.04 -0.18 -0.44 -0.04 7.28 6.65 1aivA1 PHE 104 HE2 0.06 0.05 -0.14 -0.04 7.38 7.31 1aivA1 PHE 104 HZ 0.05 0.02 -0.11 -0.04 7.32 7.23 1aivA1 THR 105 H 0.32 -0.11 0.06 -0.55 8.28 8.00 1aivA1 THR 105 HA -0.13 0.34 0.84 -0.75 4.39 4.69 1aivA1 THR 105 HB 0.08 -0.28 0.23 -0.04 4.32 4.31 1aivA1 THR 105 HG23 0.01 0.04 -0.02 -0.04 1.22 1.21 1aivA1 VAL 106 H 0.21 -0.21 0.27 -0.55 8.24 7.96 1aivA1 VAL 106 HA 0.39 0.13 0.50 -0.75 4.13 4.39 1aivA1 VAL 106 HB 0.19 0.20 -0.33 -0.04 2.12 2.14 1aivA1 VAL 106 HG13 0.07 -0.00 -0.13 -0.04 0.97 0.87 1aivA1 VAL 106 HG23 0.34 0.01 0.05 -0.04 0.95 1.31 1aivA1 ASN 107 H 0.12 -0.00 0.23 -0.55 8.53 8.33 1aivA1 ASN 107 HA 0.08 0.22 0.38 -0.75 4.76 4.69 1aivA1 ASN 107 HB2 0.06 -0.05 0.14 -0.04 2.88 2.99 1aivA1 ASN 107 HB3 0.04 0.10 0.19 -0.04 2.79 3.07 1aivA1 ASN 107 HD21 0.01 0.04 0.05 -0.04 7.03 7.09 1aivA1 ASN 107 HD22 0.02 0.08 0.07 -0.04 7.74 7.88 1aivA1 ASP 108 H 0.11 -0.14 -0.59 -0.55 8.40 7.23 1aivA1 ASP 108 HA 0.02 0.28 0.85 -0.75 4.63 5.02 1aivA1 ASP 108 HB2 0.02 0.00 0.01 -0.04 2.71 2.70 1aivA1 ASP 108 HB3 0.01 0.07 0.11 -0.04 2.70 2.85 1aivA1 LEU 109 H 0.02 0.41 -0.08 -0.55 8.37 8.17 1aivA1 LEU 109 HA -0.37 0.01 0.35 -0.75 4.35 3.59 1aivA1 LEU 109 HB2 -0.04 -0.13 0.09 -0.04 1.64 1.52 1aivA1 LEU 109 HB3 0.03 0.19 0.13 -0.04 1.64 1.95 1aivA1 LEU 109 HG -0.29 0.05 0.09 -0.04 1.64 1.46 1aivA1 LEU 109 HD13 -0.34 -0.02 0.03 -0.04 0.93 0.55 1aivA1 LEU 109 HD23 0.25 0.01 0.02 -0.04 0.89 1.13 1aivA1 GLN 110 H -0.04 0.14 -0.67 -0.55 8.47 7.35 1aivA1 GLN 110 HA -0.12 0.21 0.52 -0.75 4.36 4.22 1aivA1 GLN 110 HB2 0.13 -0.03 0.05 -0.04 2.15 2.26 1aivA1 GLN 110 HB3 0.03 -0.06 0.14 -0.04 2.02 2.09 1aivA1 GLN 110 HG2 0.07 -0.09 0.11 -0.04 2.40 2.45 1aivA1 GLN 110 HG3 0.16 0.17 0.13 -0.04 2.39 2.80 1aivA1 GLN 110 HE21 -0.03 0.94 0.32 -0.04 6.97 8.16 1aivA1 GLN 110 HE22 0.08 -0.16 0.09 -0.04 7.69 7.67 1aivA1 GLY 111 H -0.27 0.21 -0.32 -0.55 8.43 7.50 1aivA1 GLY 111 HA2 -0.10 0.19 0.52 -0.51 4.01 4.11 1aivA1 GLY 111 HA3 -0.10 -0.07 0.19 -0.51 4.01 3.52 1aivA1 LYS 112 H -0.23 0.01 0.05 -0.55 8.42 7.70 1aivA1 LYS 112 HA -0.10 0.00 0.37 -0.75 4.32 3.84 1aivA1 LYS 112 HB2 -0.29 0.04 0.10 -0.04 1.87 1.68 1aivA1 LYS 112 HB3 -0.13 0.00 0.13 -0.04 1.79 1.76 1aivA1 LYS 112 HG2 -0.21 0.00 0.01 -0.04 1.46 1.23 1aivA1 LYS 112 HG3 -0.19 -0.00 0.04 -0.04 1.46 1.27 1aivA1 LYS 112 HD2 -0.79 0.01 -0.00 -0.04 1.69 0.86 1aivA1 LYS 112 HD3 -0.88 -0.01 -0.08 -0.04 1.68 0.67 1aivA1 LYS 112 HE2 -0.27 -0.12 0.03 -0.04 2.99 2.59 1aivA1 LYS 112 HE3 -0.38 0.09 -0.10 -0.04 2.99 2.57 1aivA1 THR 113 H -0.03 0.02 0.19 -0.55 8.28 7.91 1aivA1 THR 113 HA 0.04 0.22 0.74 -0.75 4.39 4.63 1aivA1 THR 113 HB 0.01 -0.07 0.14 -0.04 4.32 4.35 1aivA1 THR 113 HG23 -0.01 0.04 0.02 -0.04 1.22 1.23 1aivA1 SER 114 H 0.02 0.10 0.02 -0.55 8.46 8.04 1aivA1 SER 114 HA -0.02 0.13 0.86 -0.75 4.49 4.71 1aivA1 SER 114 HB2 0.05 -0.17 0.23 -0.04 3.95 4.02 1aivA1 SER 114 HB3 0.27 0.10 -0.01 -0.04 3.93 4.25 1aivA1 CYS 115 H -0.05 0.20 0.14 -0.55 8.50 8.24 1aivA1 CYS 115 HA -0.08 -0.31 0.52 -0.75 4.58 3.95 1aivA1 CYS 115 HB2 -0.07 0.05 -0.44 -0.04 2.97 2.47 1aivA1 CYS 115 HB3 -0.11 -0.01 0.04 -0.04 2.97 2.84 1aivA1 HIS 116 H -0.01 0.45 0.28 -0.55 8.41 8.59 1aivA1 HIS 116 HA -0.07 0.26 1.02 -0.75 4.63 5.08 1aivA1 HIS 116 HB2 0.05 0.11 0.06 -0.04 3.26 3.44 1aivA1 HIS 116 HB3 0.09 -0.30 0.23 -0.04 3.20 3.18 1aivA1 HIS 116 HD2 0.58 -0.12 -0.13 -0.04 6.97 7.26 1aivA1 HIS 116 HE1 0.31 0.02 -0.03 -0.04 7.75 8.01 1aivA1 THR 117 H 0.08 0.05 0.25 -0.55 8.28 8.11 1aivA1 THR 117 HA -0.09 0.12 0.91 -0.75 4.39 4.57 1aivA1 THR 117 HB -0.22 -0.32 0.24 -0.04 4.32 3.98 1aivA1 THR 117 HG23 -0.16 0.06 -0.14 -0.04 1.22 0.95 1aivA1 GLY 118 H 0.08 0.14 0.28 -0.55 8.43 8.39 1aivA1 GLY 118 HA2 -0.03 0.10 0.47 -0.51 4.01 4.04 1aivA1 GLY 118 HA3 -0.03 0.10 0.37 -0.51 4.01 3.94 1aivA1 LEU 119 H -0.13 0.13 0.09 -0.55 8.37 7.91 1aivA1 LEU 119 HA -0.31 0.20 0.74 -0.75 4.35 4.24 1aivA1 LEU 119 HB2 -0.96 -0.03 0.16 -0.04 1.64 0.77 1aivA1 LEU 119 HB3 -0.48 -0.00 0.04 -0.04 1.64 1.16 1aivA1 LEU 119 HG -0.32 -0.01 -0.02 -0.04 1.64 1.25 1aivA1 LEU 119 HD13 -0.15 -0.00 -0.14 -0.04 0.93 0.60 1aivA1 LEU 119 HD23 -0.22 0.01 -0.24 -0.04 0.89 0.40 1aivA1 GLY 120 H -0.94 0.15 0.16 -0.55 8.43 7.25 1aivA1 GLY 120 HA2 0.14 -0.00 0.36 -0.51 4.01 4.00 1aivA1 GLY 120 HA3 -0.05 0.06 0.26 -0.51 4.01 3.76 1aivA1 ARG 121 H 0.15 0.11 -0.59 -0.55 8.46 7.57 1aivA1 ARG 121 HA 0.10 0.17 0.91 -0.75 4.34 4.76 1aivA1 ARG 121 HB2 0.04 0.16 -0.01 -0.04 1.90 2.05 1aivA1 ARG 121 HB3 0.06 -0.12 -0.07 -0.04 1.80 1.63 1aivA1 ARG 121 HG2 0.07 0.06 0.08 -0.04 1.67 1.83 1aivA1 ARG 121 HG3 0.02 0.05 0.01 -0.04 1.67 1.71 1aivA1 ARG 121 HD2 0.10 0.02 -0.00 -0.04 3.22 3.29 1aivA1 ARG 121 HD3 0.12 -0.26 0.10 -0.04 3.22 3.15 1aivA1 SER 122 H 0.13 0.16 0.07 -0.55 8.46 8.28 1aivA1 SER 122 HA 0.07 0.04 0.18 -0.75 4.49 4.02 1aivA1 SER 122 HB2 0.15 0.08 0.11 -0.04 3.95 4.26 1aivA1 SER 122 HB3 0.20 0.05 0.12 -0.04 3.93 4.26 1aivA1 ALA 123 H 0.10 0.11 0.03 -0.55 8.40 8.10 1aivA1 ALA 123 HA -0.04 0.06 0.29 -0.75 4.34 3.89 1aivA1 ALA 123 HB3 0.11 0.01 -0.08 -0.04 1.41 1.41 1aivA1 GLY 124 H 0.05 -0.18 -0.77 -0.55 8.43 6.98 1aivA1 GLY 124 HA2 -0.01 0.22 0.51 -0.51 4.01 4.22 1aivA1 GLY 124 HA3 0.02 -0.22 0.34 -0.51 4.01 3.64 1aivA1 TRP 125 H 0.22 0.34 0.11 -0.55 7.97 8.10 1aivA1 TRP 125 HA 0.04 0.15 0.66 -0.75 4.62 4.71 1aivA1 TRP 125 HB2 0.07 0.04 0.17 -0.04 3.23 3.47 1aivA1 TRP 125 HB3 0.02 -0.08 0.19 -0.04 3.23 3.32 1aivA1 TRP 125 HD1 0.04 -0.03 0.10 -0.04 7.22 7.29 1aivA1 TRP 125 HE1 0.09 0.02 0.00 -0.04 10.20 10.27 1aivA1 TRP 125 HE3 0.33 0.05 -0.01 -0.04 7.59 7.92 1aivA1 TRP 125 HZ2 0.07 -0.05 -0.14 -0.04 7.44 7.27 1aivA1 TRP 125 HZ3 -0.12 0.03 -0.05 -0.04 7.13 6.95 1aivA1 TRP 125 HH2 -0.04 0.12 -0.00 -0.04 7.19 7.22 1aivA1 ASN 126 H 0.58 -0.06 0.01 -0.55 8.53 8.51 1aivA1 ASN 126 HA -0.03 0.03 0.27 -0.75 4.76 4.27 1aivA1 ASN 126 HB2 -0.01 -0.10 -0.13 -0.04 2.88 2.60 1aivA1 ASN 126 HB3 -0.07 0.05 -0.08 -0.04 2.79 2.66 1aivA1 ASN 126 HD21 0.15 0.42 -0.67 -0.04 7.03 6.89 1aivA1 ASN 126 HD22 0.11 -0.11 -0.43 -0.04 7.74 7.27 1aivA1 ILE 127 H -0.13 0.17 -0.21 -0.55 8.25 7.53 1aivA1 ILE 127 HA -0.22 -0.04 0.18 -0.75 4.18 3.34 1aivA1 ILE 127 HB -0.20 0.23 -0.08 -0.04 1.89 1.80 1aivA1 ILE 127 HG12 -0.23 0.00 -0.12 -0.04 1.49 1.10 1aivA1 ILE 127 HG13 -0.10 -0.10 -0.27 -0.04 1.21 0.71 1aivA1 ILE 127 HG23 -0.05 -0.01 -0.23 -0.04 0.93 0.60 1aivA1 ILE 127 HD13 0.08 -0.03 -0.13 -0.04 0.88 0.76 1aivA1 PRO 128 HA -0.63 -0.00 0.40 -0.51 4.44 3.69 1aivA1 PRO 128 HB2 -1.39 0.09 0.07 -0.04 2.28 1.00 1aivA1 PRO 128 HB3 -2.19 -0.01 0.10 -0.04 2.02 -0.12 1aivA1 PRO 128 HG2 -2.13 0.16 0.21 -0.04 2.03 0.24 1aivA1 PRO 128 HG3 -1.55 -0.08 0.11 -0.04 2.03 0.47 1aivA1 PRO 128 HD2 -0.55 0.46 -0.03 -0.04 3.68 3.51 1aivA1 PRO 128 HD3 -0.43 -0.12 0.10 -0.04 3.65 3.16 1aivA1 ILE 129 H -0.41 0.39 -0.67 -0.55 8.25 7.01 1aivA1 ILE 129 HA -0.18 0.04 0.21 -0.75 4.18 3.50 1aivA1 ILE 129 HB -0.60 0.05 -0.53 -0.04 1.89 0.77 1aivA1 ILE 129 HG12 -1.92 -0.20 -0.09 -0.04 1.49 -0.76 1aivA1 ILE 129 HG13 -0.69 0.03 -0.07 -0.04 1.21 0.43 1aivA1 ILE 129 HG23 -0.62 -0.02 -0.22 -0.04 0.93 0.03 1aivA1 ILE 129 HD13 -0.12 0.07 -0.02 -0.04 0.88 0.76 1aivA1 GLY 130 H -0.23 0.71 0.01 -0.55 8.43 8.37 1aivA1 GLY 130 HA2 -0.20 0.02 0.46 -0.51 4.01 3.78 1aivA1 GLY 130 HA3 -0.23 0.04 0.28 -0.51 4.01 3.58 1aivA1 THR 131 H -0.08 0.75 0.00 -0.55 8.28 8.41 1aivA1 THR 131 HA -0.03 0.03 0.32 -0.75 4.39 3.96 1aivA1 THR 131 HB 0.22 -0.02 -0.03 -0.04 4.32 4.45 1aivA1 THR 131 HG23 0.17 -0.01 -0.06 -0.04 1.22 1.28 1aivA1 LEU 132 H 0.05 0.61 -0.24 -0.55 8.37 8.25 1aivA1 LEU 132 HA 0.10 0.01 0.35 -0.75 4.35 4.05 1aivA1 LEU 132 HB2 0.08 0.19 0.08 -0.04 1.64 1.96 1aivA1 LEU 132 HB3 0.01 -0.06 -0.10 -0.04 1.64 1.45 1aivA1 LEU 132 HG 0.37 -0.03 -0.03 -0.04 1.64 1.91 1aivA1 LEU 132 HD13 0.41 -0.00 -0.04 -0.04 0.93 1.26 1aivA1 LEU 132 HD23 0.26 0.03 -0.11 -0.04 0.89 1.02 1aivA1 LEU 133 H -0.05 0.30 -0.38 -0.55 8.37 7.70 1aivA1 LEU 133 HA -0.01 0.04 0.37 -0.75 4.35 3.99 1aivA1 LEU 133 HB2 -0.05 0.10 0.19 -0.04 1.64 1.83 1aivA1 LEU 133 HB3 -0.14 0.07 0.05 -0.04 1.64 1.57 1aivA1 LEU 133 HG 0.31 -0.09 -0.03 -0.04 1.64 1.79 1aivA1 LEU 133 HD13 -0.30 -0.03 -0.04 -0.04 0.93 0.52 1aivA1 LEU 133 HD23 0.05 -0.00 0.05 -0.04 0.89 0.95 1aivA1 HIS 134 H -0.01 0.54 -0.12 -0.55 8.41 8.28 1aivA1 HIS 134 HA -0.04 0.15 0.64 -0.75 4.63 4.62 1aivA1 HIS 134 HB2 -0.07 0.06 0.05 -0.04 3.26 3.27 1aivA1 HIS 134 HB3 -0.04 -0.08 0.01 -0.04 3.20 3.05 1aivA1 HIS 134 HD2 -0.04 -0.24 0.03 -0.04 6.97 6.67 1aivA1 HIS 134 HE1 -0.05 0.17 -0.25 -0.04 7.75 7.57 1aivA1 ARG 135 H 0.04 0.28 -0.49 -0.55 8.46 7.73 1aivA1 ARG 135 HA 0.01 0.14 0.75 -0.75 4.34 4.48 1aivA1 ARG 135 HB2 0.00 -0.08 0.19 -0.04 1.90 1.96 1aivA1 ARG 135 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.80 1aivA1 ARG 135 HG2 0.05 0.48 0.25 -0.04 1.67 2.41 1aivA1 ARG 135 HG3 0.03 -0.06 0.04 -0.04 1.67 1.64 1aivA1 ARG 135 HD2 0.16 -0.06 -0.09 -0.04 3.22 3.19 1aivA1 ARG 135 HD3 0.06 -0.06 -0.01 -0.04 3.22 3.17 1aivA1 GLY 136 H 0.02 0.27 -0.78 -0.55 8.43 7.39 1aivA1 GLY 136 HA2 -0.00 0.12 0.23 -0.51 4.01 3.84 1aivA1 GLY 136 HA3 -0.01 -0.04 0.17 -0.51 4.01 3.63 1aivA1 ALA 137 H -0.02 0.22 -0.91 -0.55 8.40 7.13 1aivA1 ALA 137 HA -0.02 -0.03 0.31 -0.75 4.34 3.85 1aivA1 ALA 137 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.35 1aivA1 ILE 138 H -0.31 0.20 -0.41 -0.55 8.25 7.19 1aivA1 ILE 138 HA -0.48 0.15 0.60 -0.75 4.18 3.70 1aivA1 ILE 138 HB -0.13 -0.04 -0.09 -0.04 1.89 1.59 1aivA1 ILE 138 HG12 -2.10 0.00 -0.21 -0.04 1.49 -0.85 1aivA1 ILE 138 HG13 -0.53 0.03 -0.26 -0.04 1.21 0.41 1aivA1 ILE 138 HG23 -0.44 -0.00 -0.22 -0.04 0.93 0.23 1aivA1 ILE 138 HD13 -0.07 -0.02 -0.18 -0.04 0.88 0.57 1aivA1 GLU 139 H -0.07 0.20 0.15 -0.55 8.60 8.34 1aivA1 GLU 139 HA 0.03 0.06 0.42 -0.75 4.29 4.05 1aivA1 GLU 139 HB2 0.01 0.05 0.17 -0.04 2.09 2.28 1aivA1 GLU 139 HB3 0.02 -0.01 0.23 -0.04 1.99 2.18 1aivA1 GLU 139 HG2 0.06 -0.00 -0.05 -0.04 2.34 2.30 1aivA1 GLU 139 HG3 0.03 -0.02 0.03 -0.04 2.34 2.34 1aivA1 TRP 140 H 0.15 0.34 0.33 -0.55 7.97 8.25 1aivA1 TRP 140 HA -0.01 -0.04 0.48 -0.75 4.62 4.29 1aivA1 TRP 140 HB2 -0.05 0.08 -0.34 -0.04 3.23 2.88 1aivA1 TRP 140 HB3 -0.05 0.10 -0.06 -0.04 3.23 3.19 1aivA1 TRP 140 HD1 0.01 -0.26 0.01 -0.04 7.22 6.93 1aivA1 TRP 140 HE1 0.03 -0.22 -2.06 -0.04 10.20 7.90 1aivA1 TRP 140 HE3 -0.04 0.11 -0.15 -0.04 7.59 7.47 1aivA1 TRP 140 HZ2 0.05 -0.31 -0.12 -0.04 7.44 7.02 1aivA1 TRP 140 HZ3 0.02 -0.01 -0.10 -0.04 7.13 7.00 1aivA1 TRP 140 HH2 0.09 -0.23 -0.01 -0.04 7.19 7.00 1aivA1 GLU 141 H 0.47 -0.07 0.07 -0.55 8.60 8.53 1aivA1 GLU 141 HA -0.15 0.32 0.82 -0.75 4.29 4.52 1aivA1 GLU 141 HB2 -0.01 -0.02 -0.01 -0.04 2.09 2.01 1aivA1 GLU 141 HB3 0.03 0.08 -0.14 -0.04 1.99 1.91 1aivA1 GLU 141 HG2 0.10 -0.04 -0.12 -0.04 2.34 2.25 1aivA1 GLU 141 HG3 0.06 0.01 -0.08 -0.04 2.34 2.30 1aivA1 GLY 142 H 0.30 0.11 0.05 -0.55 8.43 8.35 1aivA1 GLY 142 HA2 -0.16 0.13 0.45 -0.51 4.01 3.92 1aivA1 GLY 142 HA3 0.06 0.07 0.24 -0.51 4.01 3.87 1aivA1 ILE 143 H 0.36 0.22 0.06 -0.55 8.25 8.35 1aivA1 ILE 143 HA 0.53 0.04 0.02 -0.75 4.18 4.02 1aivA1 ILE 143 HB 0.23 0.09 0.11 -0.04 1.89 2.29 1aivA1 ILE 143 HG12 0.50 -0.35 0.21 -0.04 1.49 1.81 1aivA1 ILE 143 HG13 0.75 0.14 0.08 -0.04 1.21 2.13 1aivA1 ILE 143 HG23 0.13 -0.02 0.02 -0.04 0.93 1.02 1aivA1 ILE 143 HD13 0.23 0.04 0.07 -0.04 0.88 1.18 1aivA1 GLU 144 H 0.20 0.11 -0.72 -0.55 8.60 7.64 1aivA1 GLU 144 HA 0.08 0.12 0.66 -0.75 4.29 4.40 1aivA1 GLU 144 HB2 0.08 -0.05 0.02 -0.04 2.09 2.10 1aivA1 GLU 144 HB3 0.08 0.06 0.10 -0.04 1.99 2.19 1aivA1 GLU 144 HG2 0.05 0.01 0.04 -0.04 2.34 2.39 1aivA1 GLU 144 HG3 0.05 0.06 0.11 -0.04 2.34 2.51 1aivA1 SER 145 H 0.08 -0.41 -0.23 -0.55 8.46 7.36 1aivA1 SER 145 HA 0.04 0.05 0.29 -0.75 4.49 4.11 1aivA1 SER 145 HB2 0.14 -0.01 -0.27 -0.04 3.95 3.76 1aivA1 SER 145 HB3 0.12 0.03 -0.06 -0.04 3.93 3.99 1aivA1 GLY 146 H 0.00 -0.20 -0.08 -0.55 8.43 7.61 1aivA1 GLY 146 HA2 -0.24 -0.02 0.21 -0.51 4.01 3.45 1aivA1 GLY 146 HA3 -0.45 0.32 0.59 -0.51 4.01 3.96 1aivA1 SER 147 H -0.14 0.23 0.28 -0.55 8.46 8.28 1aivA1 SER 147 HA 0.12 0.05 0.43 -0.75 4.49 4.33 1aivA1 SER 147 HB2 0.03 0.24 0.27 -0.04 3.95 4.45 1aivA1 SER 147 HB3 -0.05 -0.32 0.20 -0.04 3.93 3.73 1aivA1 VAL 148 H 0.29 0.15 0.17 -0.55 8.24 8.30 1aivA1 VAL 148 HA -0.08 0.24 0.30 -0.75 4.13 3.84 1aivA1 VAL 148 HB 0.58 -0.01 0.14 -0.04 2.12 2.78 1aivA1 VAL 148 HG13 0.42 -0.03 -0.16 -0.04 0.97 1.16 1aivA1 VAL 148 HG23 0.69 0.04 0.01 -0.04 0.95 1.64 1aivA1 GLU 149 H 0.04 -0.17 -0.61 -0.55 8.60 7.31 1aivA1 GLU 149 HA 0.16 0.20 0.53 -0.75 4.29 4.43 1aivA1 GLU 149 HB2 0.00 -0.07 0.03 -0.04 2.09 2.01 1aivA1 GLU 149 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.87 1aivA1 GLU 149 HG2 -0.04 0.10 -0.10 -0.04 2.34 2.25 1aivA1 GLU 149 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.24 1aivA1 GLN 150 H -0.09 -0.18 -0.12 -0.55 8.47 7.54 1aivA1 GLN 150 HA -0.06 0.04 0.30 -0.75 4.36 3.89 1aivA1 GLN 150 HB2 -0.17 -0.29 0.26 -0.04 2.15 1.91 1aivA1 GLN 150 HB3 -0.14 0.18 -0.06 -0.04 2.02 1.97 1aivA1 GLN 150 HG2 -0.04 0.10 0.01 -0.04 2.40 2.43 1aivA1 GLN 150 HG3 -0.04 -0.07 0.05 -0.04 2.39 2.30 1aivA1 GLN 150 HE21 -0.00 0.04 -0.00 -0.04 6.97 6.96 1aivA1 GLN 150 HE22 -0.02 0.06 -0.03 -0.04 7.69 7.66 1aivA1 ALA 151 H -0.51 0.59 -0.61 -0.55 8.40 7.33 1aivA1 ALA 151 HA -0.25 0.06 0.21 -0.75 4.34 3.60 1aivA1 ALA 151 HB3 -0.80 0.11 -0.11 -0.04 1.41 0.56 1aivA1 VAL 152 H -0.02 0.12 -0.90 -0.55 8.24 6.90 1aivA1 VAL 152 HA 0.53 0.04 0.16 -0.75 4.13 4.11 1aivA1 VAL 152 HB 0.05 0.26 -0.03 -0.04 2.12 2.36 1aivA1 VAL 152 HG13 -0.33 -0.03 -0.36 -0.04 0.97 0.20 1aivA1 VAL 152 HG23 0.16 0.02 -0.03 -0.04 0.95 1.07 1aivA1 ALA 153 H 0.04 0.37 -0.17 -0.55 8.40 8.09 1aivA1 ALA 153 HA 0.08 -0.02 0.27 -0.75 4.34 3.91 1aivA1 ALA 153 HB3 0.01 -0.03 0.06 -0.04 1.41 1.40 1aivA1 LYS 154 H 0.04 0.18 -0.29 -0.55 8.42 7.80 1aivA1 LYS 154 HA 0.05 0.09 0.54 -0.75 4.32 4.25 1aivA1 LYS 154 HB2 -0.01 0.03 0.12 -0.04 1.87 1.98 1aivA1 LYS 154 HB3 0.02 0.01 0.22 -0.04 1.79 1.99 1aivA1 LYS 154 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.44 1aivA1 LYS 154 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 1aivA1 LYS 154 HD2 0.00 -0.07 -0.12 -0.04 1.69 1.46 1aivA1 LYS 154 HD3 -0.02 0.10 -0.08 -0.04 1.68 1.64 1aivA1 LYS 154 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1aivA1 LYS 154 HE3 -0.03 -0.13 -0.10 -0.04 2.99 2.69 1aivA1 PHE 155 H 0.19 0.33 -0.77 -0.55 8.34 7.53 1aivA1 PHE 155 HA -0.08 0.04 0.52 -0.75 4.62 4.33 1aivA1 PHE 155 HB2 -0.02 0.09 -0.26 -0.04 3.15 2.92 1aivA1 PHE 155 HB3 0.12 -0.02 0.00 -0.04 3.06 3.12 1aivA1 PHE 155 HD2 -0.03 -0.01 -0.07 -0.04 7.28 7.12 1aivA1 PHE 155 HE2 -0.11 -0.05 -0.20 -0.04 7.38 6.98 1aivA1 PHE 155 HZ -0.09 -0.05 -0.14 -0.04 7.32 7.00 1aivA1 PHE 156 H 0.37 1.09 0.25 -0.55 8.34 9.49 1aivA1 PHE 156 HA -0.24 0.21 0.62 -0.75 4.62 4.47 1aivA1 PHE 156 HB2 -0.06 0.08 -0.04 -0.04 3.15 3.09 1aivA1 PHE 156 HB3 -0.11 -0.59 0.26 -0.04 3.06 2.58 1aivA1 PHE 156 HD2 -0.06 0.22 0.10 -0.04 7.28 7.50 1aivA1 PHE 156 HE2 0.08 -0.05 -0.08 -0.04 7.38 7.30 1aivA1 PHE 156 HZ 0.06 -0.04 -0.09 -0.04 7.32 7.21 1aivA1 SER 157 H 0.17 -0.63 0.36 -0.55 8.46 7.81 1aivA1 SER 157 HA 0.04 0.05 0.53 -0.75 4.49 4.35 1aivA1 SER 157 HB2 -0.00 0.15 0.03 -0.04 3.95 4.08 1aivA1 SER 157 HB3 -0.01 0.22 -0.02 -0.04 3.93 4.09 1aivA1 ALA 158 H 0.14 -0.24 0.29 -0.55 8.40 8.04 1aivA1 ALA 158 HA -0.03 0.06 0.44 -0.75 4.34 4.06 1aivA1 ALA 158 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1aivA1 SER 159 H -0.10 0.24 -0.02 -0.55 8.46 8.03 1aivA1 SER 159 HA -0.21 0.03 0.41 -0.75 4.49 3.97 1aivA1 SER 159 HB2 -0.34 0.04 -0.11 -0.04 3.95 3.49 1aivA1 SER 159 HB3 -0.67 0.04 0.02 -0.04 3.93 3.28 1aivA1 CYS 160 H -0.15 0.17 -0.08 -0.55 8.50 7.90 1aivA1 CYS 160 HA -0.04 -0.02 0.71 -0.75 4.58 4.48 1aivA1 CYS 160 HB2 0.04 0.04 -0.21 -0.04 2.97 2.80 1aivA1 CYS 160 HB3 -0.03 -0.07 0.23 -0.04 2.97 3.06 1aivA1 VAL 161 H -0.08 0.39 0.08 -0.55 8.24 8.08 1aivA1 VAL 161 HA -0.05 0.17 0.66 -0.75 4.13 4.16 1aivA1 VAL 161 HB -0.12 0.33 0.05 -0.04 2.12 2.34 1aivA1 VAL 161 HG13 -0.19 -0.25 -0.23 -0.04 0.97 0.26 1aivA1 VAL 161 HG23 -0.14 -0.04 -0.35 -0.04 0.95 0.38 1aivA1 PRO 162 HA -0.06 0.11 0.01 -0.51 4.44 4.00 1aivA1 PRO 162 HB2 -0.08 -0.16 -0.00 -0.04 2.28 2.00 1aivA1 PRO 162 HB3 -0.05 -0.11 -0.25 -0.04 2.02 1.56 1aivA1 PRO 162 HG2 -0.04 0.20 0.10 -0.04 2.03 2.25 1aivA1 PRO 162 HG3 -0.03 0.25 -0.26 -0.04 2.03 1.94 1aivA1 PRO 162 HD2 -0.04 -0.15 0.03 -0.04 3.68 3.47 1aivA1 PRO 162 HD3 -0.03 0.29 -0.19 -0.04 3.65 3.67 1aivA1 GLY 163 H -0.16 0.11 -0.76 -0.55 8.43 7.06 1aivA1 GLY 163 HA2 -0.15 0.07 0.74 -0.51 4.01 4.17 1aivA1 GLY 163 HA3 -0.25 -0.06 0.26 -0.51 4.01 3.44 1aivA1 ALA 164 H -0.08 0.17 0.09 -0.55 8.40 8.03 1aivA1 ALA 164 HA -0.07 0.25 0.78 -0.75 4.34 4.54 1aivA1 ALA 164 HB3 -0.05 0.05 -0.05 -0.04 1.41 1.32 1aivA1 THR 165 H -0.07 0.05 0.01 -0.55 8.28 7.72 1aivA1 THR 165 HA -0.03 0.17 0.48 -0.75 4.39 4.25 1aivA1 THR 165 HB -0.04 0.01 0.10 -0.04 4.32 4.35 1aivA1 THR 165 HG23 -0.05 -0.02 -0.01 -0.04 1.22 1.09 1aivA1 ILE 166 H -0.04 -0.06 -0.35 -0.55 8.25 7.24 1aivA1 ILE 166 HA -0.02 0.28 0.81 -0.75 4.18 4.49 1aivA1 ILE 166 HB -0.02 -0.15 -0.01 -0.04 1.89 1.67 1aivA1 ILE 166 HG12 -0.01 0.13 0.00 -0.04 1.49 1.58 1aivA1 ILE 166 HG13 -0.01 -0.04 -0.58 -0.04 1.21 0.54 1aivA1 ILE 166 HG23 -0.01 0.00 -0.19 -0.04 0.93 0.69 1aivA1 ILE 166 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 1aivA1 GLU 167 H -0.04 -0.00 0.01 -0.55 8.60 8.03 1aivA1 GLU 167 HA -0.02 0.23 0.86 -0.75 4.29 4.60 1aivA1 GLU 167 HB2 -0.02 -0.15 -0.07 -0.04 2.09 1.80 1aivA1 GLU 167 HB3 -0.02 0.06 -0.22 -0.04 1.99 1.76 1aivA1 GLU 167 HG2 -0.02 0.05 -0.18 -0.04 2.34 2.15 1aivA1 GLU 167 HG3 -0.03 -0.15 -0.57 -0.04 2.34 1.56 1aivA1 GLN 168 H -0.02 0.12 0.16 -0.55 8.47 8.17 1aivA1 GLN 168 HA -0.04 0.26 0.78 -0.75 4.36 4.60 1aivA1 GLN 168 HB2 -0.03 0.07 0.04 -0.04 2.15 2.19 1aivA1 GLN 168 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.06 1aivA1 GLN 168 HG2 -0.02 0.01 -0.04 -0.04 2.40 2.31 1aivA1 GLN 168 HG3 -0.02 0.00 -0.49 -0.04 2.39 1.84 1aivA1 GLN 168 HE21 -0.02 0.04 0.06 -0.04 6.97 7.00 1aivA1 GLN 168 HE22 -0.02 -0.04 0.02 -0.04 7.69 7.61 1aivA1 LYS 169 H -0.02 0.07 0.03 -0.55 8.42 7.95 1aivA1 LYS 169 HA -0.03 0.17 0.31 -0.75 4.32 4.02 1aivA1 LYS 169 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.89 1aivA1 LYS 169 HB3 0.01 -0.01 -0.07 -0.04 1.79 1.67 1aivA1 LYS 169 HG2 0.02 -0.14 -0.14 -0.04 1.46 1.16 1aivA1 LYS 169 HG3 0.01 0.07 -0.07 -0.04 1.46 1.43 1aivA1 LYS 169 HD2 0.06 -0.06 0.05 -0.04 1.69 1.71 1aivA1 LYS 169 HD3 0.05 0.12 -0.24 -0.04 1.68 1.58 1aivA1 LYS 169 HE2 0.01 -0.15 0.01 -0.04 2.99 2.82 1aivA1 LYS 169 HE3 0.02 0.15 0.02 -0.04 2.99 3.15 1aivA1 LEU 170 H -0.07 0.07 -1.29 -0.55 8.37 6.54 1aivA1 LEU 170 HA -0.22 0.08 0.63 -0.75 4.35 4.08 1aivA1 LEU 170 HB2 -0.11 -0.08 0.05 -0.04 1.64 1.46 1aivA1 LEU 170 HB3 -0.13 0.04 -0.17 -0.04 1.64 1.33 1aivA1 LEU 170 HG -0.07 0.19 -0.25 -0.04 1.64 1.48 1aivA1 LEU 170 HD13 -0.12 -0.02 -0.00 -0.04 0.93 0.75 1aivA1 LEU 170 HD23 0.03 -0.06 -0.09 -0.04 0.89 0.73 1aivA1 CYS 171 H -0.07 0.47 -0.04 -0.55 8.50 8.31 1aivA1 CYS 171 HA -0.06 -0.10 0.85 -0.75 4.58 4.51 1aivA1 CYS 171 HB2 -0.05 0.01 0.17 -0.04 2.97 3.05 1aivA1 CYS 171 HB3 -0.04 -0.05 0.18 -0.04 2.97 3.02 1aivA1 ARG 172 H -0.05 0.26 0.04 -0.55 8.46 8.17 1aivA1 ARG 172 HA -0.03 0.27 1.03 -0.75 4.34 4.86 1aivA1 ARG 172 HB2 -0.02 -0.29 0.13 -0.04 1.90 1.68 1aivA1 ARG 172 HB3 -0.02 0.11 0.04 -0.04 1.80 1.89 1aivA1 ARG 172 HG2 -0.06 -0.11 -0.19 -0.04 1.67 1.26 1aivA1 ARG 172 HG3 -0.03 0.05 0.09 -0.04 1.67 1.74 1aivA1 ARG 172 HD2 -0.04 0.21 -0.50 -0.04 3.22 2.85 1aivA1 ARG 172 HD3 -0.03 -0.02 -0.15 -0.04 3.22 2.98 1aivA1 GLN 173 H -0.01 0.05 -0.06 -0.55 8.47 7.91 1aivA1 GLN 173 HA -0.00 0.15 0.35 -0.75 4.36 4.10 1aivA1 GLN 173 HB2 0.08 0.19 -0.04 -0.04 2.15 2.33 1aivA1 GLN 173 HB3 0.02 -0.03 -0.04 -0.04 2.02 1.92 1aivA1 GLN 173 HG2 0.02 -0.15 -0.12 -0.04 2.40 2.10 1aivA1 GLN 173 HG3 0.03 0.32 -0.00 -0.04 2.39 2.69 1aivA1 GLN 173 HE21 -0.02 -0.15 -0.64 -0.04 6.97 6.12 1aivA1 GLN 173 HE22 -0.05 0.06 -0.39 -0.04 7.69 7.27 1aivA1 CYS 174 H 0.01 0.34 -0.61 -0.55 8.50 7.70 1aivA1 CYS 174 HA 0.36 0.15 0.68 -0.75 4.58 5.01 1aivA1 CYS 174 HB2 0.01 -0.04 -0.09 -0.04 2.97 2.82 1aivA1 CYS 174 HB3 0.10 0.12 -0.10 -0.04 2.97 3.04 1aivA1 LYS 175 H -0.94 0.14 0.16 -0.55 8.42 7.23 1aivA1 LYS 175 HA -0.27 0.13 0.55 -0.75 4.32 3.98 1aivA1 LYS 175 HB2 -1.39 0.09 0.11 -0.04 1.87 0.65 1aivA1 LYS 175 HB3 -0.60 -0.05 -0.01 -0.04 1.79 1.09 1aivA1 LYS 175 HG2 -0.26 0.04 0.04 -0.04 1.46 1.24 1aivA1 LYS 175 HG3 -0.29 0.04 0.02 -0.04 1.46 1.18 1aivA1 LYS 175 HD2 -0.15 -0.02 -0.02 -0.04 1.69 1.46 1aivA1 LYS 175 HD3 -0.15 -0.29 0.14 -0.04 1.68 1.33 1aivA1 LYS 175 HE2 -0.10 0.03 0.03 -0.04 2.99 2.92 1aivA1 LYS 175 HE3 -0.08 0.02 0.01 -0.04 2.99 2.90 1aivA1 GLY 176 H -0.13 0.20 0.13 -0.55 8.43 8.08 1aivA1 GLY 176 HA2 -0.07 0.00 0.22 -0.51 4.01 3.65 1aivA1 GLY 176 HA3 -0.06 0.16 0.88 -0.51 4.01 4.48 1aivA1 ASP 177 H -0.03 0.12 0.08 -0.55 8.40 8.03 1aivA1 ASP 177 HA -0.03 0.27 0.80 -0.75 4.63 4.91 1aivA1 ASP 177 HB2 -0.02 -0.04 0.09 -0.04 2.71 2.70 1aivA1 ASP 177 HB3 -0.02 -0.03 0.00 -0.04 2.70 2.61 1aivA1 PRO 178 HA -0.03 0.15 0.35 -0.51 4.44 4.40 1aivA1 PRO 178 HB2 -0.02 0.04 0.12 -0.04 2.28 2.39 1aivA1 PRO 178 HB3 -0.02 0.07 0.12 -0.04 2.02 2.14 1aivA1 PRO 178 HG2 -0.02 0.02 -0.02 -0.04 2.03 1.97 1aivA1 PRO 178 HG3 -0.02 0.07 0.06 -0.04 2.03 2.10 1aivA1 PRO 178 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 1aivA1 PRO 178 HD3 -0.03 0.22 0.20 -0.04 3.65 4.00 1aivA1 LYS 179 H -0.02 -0.07 -0.69 -0.55 8.42 7.08 1aivA1 LYS 179 HA -0.02 0.19 0.62 -0.75 4.32 4.35 1aivA1 LYS 179 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 1aivA1 LYS 179 HB3 -0.02 0.08 -0.22 -0.04 1.79 1.59 1aivA1 LYS 179 HG2 -0.02 -0.06 -0.19 -0.04 1.46 1.15 1aivA1 LYS 179 HG3 -0.01 0.02 -0.12 -0.04 1.46 1.30 1aivA1 LYS 179 HD2 -0.01 0.03 -0.07 -0.04 1.69 1.60 1aivA1 LYS 179 HD3 -0.01 -0.02 -0.13 -0.04 1.68 1.48 1aivA1 LYS 179 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1aivA1 LYS 179 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 1aivA1 THR 180 H -0.02 0.25 -0.01 -0.55 8.28 7.95 1aivA1 THR 180 HA -0.02 0.22 0.75 -0.75 4.39 4.59 1aivA1 THR 180 HB -0.01 0.04 0.13 -0.04 4.32 4.43 1aivA1 THR 180 HG23 -0.01 -0.00 -0.18 -0.04 1.22 0.98 1aivA1 LYS 181 H -0.02 0.06 -0.09 -0.55 8.42 7.81 1aivA1 LYS 181 HA -0.01 0.16 0.38 -0.75 4.32 4.10 1aivA1 LYS 181 HB2 -0.03 0.14 -0.08 -0.04 1.87 1.85 1aivA1 LYS 181 HB3 -0.02 -0.08 0.03 -0.04 1.79 1.68 1aivA1 LYS 181 HG2 -0.01 0.00 -0.52 -0.04 1.46 0.89 1aivA1 LYS 181 HG3 -0.01 0.07 -0.23 -0.04 1.46 1.24 1aivA1 LYS 181 HD2 -0.03 0.18 -0.06 -0.04 1.69 1.74 1aivA1 LYS 181 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.50 1aivA1 LYS 181 HE2 -0.03 0.25 -0.33 -0.04 2.99 2.84 1aivA1 LYS 181 HE3 -0.03 -0.05 -0.13 -0.04 2.99 2.74 1aivA1 CYS 182 H -0.02 0.14 -0.10 -0.55 8.50 7.97 1aivA1 CYS 182 HA -0.02 0.12 0.42 -0.75 4.58 4.34 1aivA1 CYS 182 HB2 -0.03 -0.02 0.07 -0.04 2.97 2.94 1aivA1 CYS 182 HB3 -0.05 -0.01 0.05 -0.04 2.97 2.93 1aivA1 ALA 183 H -0.02 0.91 -0.21 -0.55 8.40 8.54 1aivA1 ALA 183 HA -0.03 0.13 0.72 -0.75 4.34 4.41 1aivA1 ALA 183 HB3 -0.02 0.03 -0.12 -0.04 1.41 1.26 1aivA1 ARG 184 H -0.03 0.18 0.15 -0.55 8.46 8.20 1aivA1 ARG 184 HA -0.04 0.12 0.56 -0.75 4.34 4.22 1aivA1 ARG 184 HB2 -0.03 -0.02 0.15 -0.04 1.90 1.96 1aivA1 ARG 184 HB3 -0.03 0.03 0.04 -0.04 1.80 1.81 1aivA1 ARG 184 HG2 -0.05 0.01 0.08 -0.04 1.67 1.67 1aivA1 ARG 184 HG3 -0.04 0.02 0.05 -0.04 1.67 1.66 1aivA1 ARG 184 HD2 -0.04 0.05 0.06 -0.04 3.22 3.25 1aivA1 ARG 184 HD3 -0.05 0.02 0.18 -0.04 3.22 3.33 1aivA1 ASN 185 H -0.02 -0.00 -0.28 -0.55 8.53 7.69 1aivA1 ASN 185 HA -0.02 0.12 0.37 -0.75 4.76 4.48 1aivA1 ASN 185 HB2 -0.01 -0.01 0.02 -0.04 2.88 2.84 1aivA1 ASN 185 HB3 -0.01 0.03 0.10 -0.04 2.79 2.87 1aivA1 ASN 185 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.98 1aivA1 ASN 185 HD22 -0.02 -0.11 0.04 -0.04 7.74 7.61 1aivA1 ALA 186 H -0.01 0.40 -0.45 -0.55 8.40 7.79 1aivA1 ALA 186 HA 0.00 0.09 0.57 -0.75 4.34 4.25 1aivA1 ALA 186 HB3 0.02 0.08 0.20 -0.04 1.41 1.67 1aivA1 PRO 187 HA -0.02 0.02 0.34 -0.51 4.44 4.27 1aivA1 PRO 187 HB2 -0.00 0.03 0.04 -0.04 2.28 2.31 1aivA1 PRO 187 HB3 -0.02 -0.01 0.18 -0.04 2.02 2.13 1aivA1 PRO 187 HG2 -0.01 0.01 0.11 -0.04 2.03 2.11 1aivA1 PRO 187 HG3 -0.01 0.07 0.14 -0.04 2.03 2.20 1aivA1 PRO 187 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 1aivA1 PRO 187 HD3 -0.00 0.24 0.38 -0.04 3.65 4.23 1aivA1 TYR 188 H 0.10 0.18 -1.06 -0.55 8.29 6.96 1aivA1 TYR 188 HA -0.09 0.12 0.84 -0.75 4.56 4.68 1aivA1 TYR 188 HB2 -0.04 0.03 0.03 -0.04 3.06 3.03 1aivA1 TYR 188 HB3 -0.04 0.06 0.13 -0.04 2.98 3.08 1aivA1 TYR 188 HD2 -0.04 -0.05 0.15 -0.04 7.15 7.16 1aivA1 TYR 188 HE2 0.02 0.21 0.09 -0.04 6.85 7.13 1aivA1 SER 189 H -0.08 0.20 -0.53 -0.55 8.46 7.51 1aivA1 SER 189 HA -0.20 0.01 0.37 -0.75 4.49 3.91 1aivA1 SER 189 HB2 -0.11 -0.25 0.49 -0.04 3.95 4.05 1aivA1 SER 189 HB3 -0.09 0.23 -0.12 -0.04 3.93 3.91 1aivA1 GLY 190 H -0.17 0.28 0.20 -0.55 8.43 8.19 1aivA1 GLY 190 HA2 -0.35 0.08 0.42 -0.51 4.01 3.65 1aivA1 GLY 190 HA3 -0.19 0.10 0.68 -0.51 4.01 4.09 1aivA1 TYR 191 H -0.06 -0.15 0.31 -0.55 8.29 7.84 1aivA1 TYR 191 HA -0.03 0.11 0.51 -0.75 4.56 4.38 1aivA1 TYR 191 HB2 -0.09 0.03 -0.02 -0.04 3.06 2.94 1aivA1 TYR 191 HB3 -0.11 0.03 0.08 -0.04 2.98 2.95 1aivA1 TYR 191 HD2 -0.05 -0.09 0.04 -0.04 7.15 7.01 1aivA1 TYR 191 HE2 -0.02 -0.05 0.02 -0.04 6.85 6.76 1aivA1 SER 192 H 0.03 -0.09 0.29 -0.55 8.46 8.14 1aivA1 SER 192 HA 0.23 0.25 0.90 -0.75 4.49 5.11 1aivA1 SER 192 HB2 0.04 -0.02 0.07 -0.04 3.95 3.99 1aivA1 SER 192 HB3 0.04 0.09 0.11 -0.04 3.93 4.13 1aivA1 GLY 193 H -0.06 0.47 0.29 -0.55 8.43 8.58 1aivA1 GLY 193 HA2 -0.23 0.14 0.50 -0.51 4.01 3.91 1aivA1 GLY 193 HA3 -0.17 0.04 0.31 -0.51 4.01 3.68 1aivA1 ALA 194 H -0.15 -0.05 -0.45 -0.55 8.40 7.21 1aivA1 ALA 194 HA -0.44 0.31 0.45 -0.75 4.34 3.91 1aivA1 ALA 194 HB3 -0.13 0.05 -0.31 -0.04 1.41 0.97 1aivA1 PHE 195 H 0.13 -0.01 -0.80 -0.55 8.34 7.10 1aivA1 PHE 195 HA -0.13 0.11 0.40 -0.75 4.62 4.25 1aivA1 PHE 195 HB2 -0.06 0.00 0.02 -0.04 3.15 3.07 1aivA1 PHE 195 HB3 -0.01 -0.05 0.10 -0.04 3.06 3.06 1aivA1 PHE 195 HD2 0.00 0.06 -0.05 -0.04 7.28 7.26 1aivA1 PHE 195 HE2 -0.10 0.01 -0.09 -0.04 7.38 7.17 1aivA1 PHE 195 HZ -0.05 0.02 -0.09 -0.04 7.32 7.16 1aivA1 HIS 196 H 0.07 0.12 -0.64 -0.55 8.41 7.42 1aivA1 HIS 196 HA -0.34 0.04 0.50 -0.75 4.63 4.08 1aivA1 HIS 196 HB2 -0.02 0.16 0.23 -0.04 3.26 3.59 1aivA1 HIS 196 HB3 0.19 -0.04 0.03 -0.04 3.20 3.34 1aivA1 HIS 196 HD2 0.09 -0.01 -0.01 -0.04 6.97 7.00 1aivA1 HIS 196 HE1 0.16 -0.03 -0.06 -0.04 7.75 7.77 1aivA1 CYS 197 H -0.18 0.06 -0.93 -0.55 8.50 6.90 1aivA1 CYS 197 HA 0.18 0.06 0.23 -0.75 4.58 4.29 1aivA1 CYS 197 HB2 -0.13 0.28 0.03 -0.04 2.97 3.11 1aivA1 CYS 197 HB3 -0.04 0.07 -0.28 -0.04 2.97 2.68 1aivA1 LEU 198 H -0.17 0.16 -0.36 -0.55 8.37 7.46 1aivA1 LEU 198 HA -0.01 0.22 0.33 -0.75 4.35 4.13 1aivA1 LEU 198 HB2 -0.20 -0.00 -0.01 -0.04 1.64 1.39 1aivA1 LEU 198 HB3 -0.11 -0.03 -0.11 -0.04 1.64 1.35 1aivA1 LEU 198 HG 0.03 -0.08 0.10 -0.04 1.64 1.65 1aivA1 LEU 198 HD13 0.08 0.04 0.12 -0.04 0.93 1.13 1aivA1 LEU 198 HD23 -0.03 0.11 -0.27 -0.04 0.89 0.65 1aivA1 LYS 199 H -0.32 0.11 -0.73 -0.55 8.42 6.93 1aivA1 LYS 199 HA 0.04 0.04 0.39 -0.75 4.32 4.03 1aivA1 LYS 199 HB2 -0.83 0.04 0.06 -0.04 1.87 1.10 1aivA1 LYS 199 HB3 -0.48 -0.07 0.20 -0.04 1.79 1.40 1aivA1 LYS 199 HG2 -0.16 -0.02 -0.06 -0.04 1.46 1.17 1aivA1 LYS 199 HG3 -0.46 -0.05 -0.05 -0.04 1.46 0.87 1aivA1 LYS 199 HD2 -0.87 -0.06 -0.03 -0.04 1.69 0.70 1aivA1 LYS 199 HD3 -0.17 0.11 -0.34 -0.04 1.68 1.24 1aivA1 LYS 199 HE2 -0.11 -0.01 -0.09 -0.04 2.99 2.73 1aivA1 LYS 199 HE3 -0.27 -0.03 -0.06 -0.04 2.99 2.59 1aivA1 ASP 200 H -0.02 1.09 -0.08 -0.55 8.40 8.84 1aivA1 ASP 200 HA 0.00 0.10 0.76 -0.75 4.63 4.74 1aivA1 ASP 200 HB2 0.13 0.12 0.10 -0.04 2.71 3.02 1aivA1 ASP 200 HB3 0.03 -0.06 0.21 -0.04 2.70 2.84 1aivA1 GLY 201 H 0.02 0.21 -0.91 -0.55 8.43 7.20 1aivA1 GLY 201 HA2 0.03 0.09 0.27 -0.51 4.01 3.89 1aivA1 GLY 201 HA3 0.02 -0.11 0.18 -0.51 4.01 3.59 1aivA1 LYS 202 H 0.08 0.13 -0.55 -0.55 8.42 7.53 1aivA1 LYS 202 HA 0.04 -0.04 0.63 -0.75 4.32 4.19 1aivA1 LYS 202 HB2 0.06 0.11 0.17 -0.04 1.87 2.16 1aivA1 LYS 202 HB3 0.25 0.00 0.28 -0.04 1.79 2.28 1aivA1 LYS 202 HG2 0.02 -0.09 0.04 -0.04 1.46 1.39 1aivA1 LYS 202 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.38 1aivA1 LYS 202 HD2 -0.16 -0.01 -0.02 -0.04 1.69 1.46 1aivA1 LYS 202 HD3 -0.30 0.01 -0.18 -0.04 1.68 1.17 1aivA1 LYS 202 HE2 -0.09 0.03 -0.31 -0.04 2.99 2.57 1aivA1 LYS 202 HE3 -0.07 -0.01 -0.09 -0.04 2.99 2.78 1aivA1 GLY 203 H 0.03 0.33 0.00 -0.55 8.43 8.25 1aivA1 GLY 203 HA2 0.01 -0.20 0.34 -0.51 4.01 3.65 1aivA1 GLY 203 HA3 0.01 0.31 0.63 -0.51 4.01 4.44 1aivA1 ASP 204 H 0.01 -0.04 -0.24 -0.55 8.40 7.57 1aivA1 ASP 204 HA 0.04 0.20 0.72 -0.75 4.63 4.84 1aivA1 ASP 204 HB2 0.01 0.10 0.13 -0.04 2.71 2.91 1aivA1 ASP 204 HB3 0.07 0.01 -0.02 -0.04 2.70 2.73 1aivA1 VAL 205 H 0.00 0.38 0.12 -0.55 8.24 8.19 1aivA1 VAL 205 HA 0.05 0.20 0.97 -0.75 4.13 4.60 1aivA1 VAL 205 HB 0.04 -0.02 0.01 -0.04 2.12 2.11 1aivA1 VAL 205 HG13 0.28 -0.00 -0.05 -0.04 0.97 1.16 1aivA1 VAL 205 HG23 0.02 0.09 0.15 -0.04 0.95 1.17 1aivA1 ALA 206 H -0.13 0.30 0.07 -0.55 8.40 8.09 1aivA1 ALA 206 HA -0.63 0.14 0.60 -0.75 4.34 3.70 1aivA1 ALA 206 HB3 -0.15 0.03 -0.13 -0.04 1.41 1.12 1aivA1 PHE 207 H -0.96 0.33 0.18 -0.55 8.34 7.34 1aivA1 PHE 207 HA -0.06 -0.08 1.03 -0.75 4.62 4.75 1aivA1 PHE 207 HB2 -0.33 0.18 0.16 -0.04 3.15 3.11 1aivA1 PHE 207 HB3 -0.35 -0.05 0.32 -0.04 3.06 2.93 1aivA1 PHE 207 HD2 -0.34 0.02 0.12 -0.04 7.28 7.04 1aivA1 PHE 207 HE2 -0.46 0.11 0.07 -0.04 7.38 7.06 1aivA1 PHE 207 HZ 0.07 -0.02 -0.03 -0.04 7.32 7.30 1aivA1 VAL 208 H 0.10 0.14 0.01 -0.55 8.24 7.94 1aivA1 VAL 208 HA 0.11 0.12 0.63 -0.75 4.13 4.24 1aivA1 VAL 208 HB 0.23 -0.15 0.19 -0.04 2.12 2.35 1aivA1 VAL 208 HG13 0.02 -0.01 -0.38 -0.04 0.97 0.56 1aivA1 VAL 208 HG23 0.08 0.12 -0.10 -0.04 0.95 1.01 1aivA1 LYS 209 H 0.31 0.10 0.16 -0.55 8.42 8.43 1aivA1 LYS 209 HA 0.12 0.03 0.54 -0.75 4.32 4.26 1aivA1 LYS 209 HB2 -0.03 -0.06 0.16 -0.04 1.87 1.90 1aivA1 LYS 209 HB3 -0.23 -0.02 0.16 -0.04 1.79 1.65 1aivA1 LYS 209 HG2 -0.42 0.03 -0.05 -0.04 1.46 0.98 1aivA1 LYS 209 HG3 0.03 0.07 -0.00 -0.04 1.46 1.52 1aivA1 LYS 209 HD2 -0.38 -0.06 0.02 -0.04 1.69 1.24 1aivA1 LYS 209 HD3 -0.40 0.03 -0.01 -0.04 1.68 1.26 1aivA1 LYS 209 HE2 0.07 -0.11 0.04 -0.04 2.99 2.95 1aivA1 LYS 209 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1aivA1 HIS 210 H 0.32 0.38 0.30 -0.55 8.41 8.86 1aivA1 HIS 210 HA -0.05 0.06 0.43 -0.75 4.63 4.31 1aivA1 HIS 210 HB2 -0.34 -0.09 0.13 -0.04 3.26 2.93 1aivA1 HIS 210 HB3 -0.01 0.07 0.12 -0.04 3.20 3.33 1aivA1 HIS 210 HD2 -1.23 -0.03 -0.06 -0.04 6.97 5.61 1aivA1 HIS 210 HE1 -0.14 0.03 -0.05 -0.04 7.75 7.55 1aivA1 THR 211 H -0.22 0.17 0.10 -0.55 8.28 7.79 1aivA1 THR 211 HA -0.21 0.04 0.24 -0.75 4.39 3.70 1aivA1 THR 211 HB -0.38 0.02 0.12 -0.04 4.32 4.04 1aivA1 THR 211 HG23 -0.57 -0.00 -0.01 -0.04 1.22 0.60 1aivA1 THR 212 H -0.20 0.17 -0.47 -0.55 8.28 7.24 1aivA1 THR 212 HA -0.28 0.12 0.72 -0.75 4.39 4.20 1aivA1 THR 212 HB -0.31 0.00 0.01 -0.04 4.32 3.99 1aivA1 THR 212 HG23 -0.22 0.04 -0.03 -0.04 1.22 0.97 1aivA1 VAL 213 H -0.14 0.06 -0.10 -0.55 8.24 7.51 1aivA1 VAL 213 HA -0.19 0.12 0.34 -0.75 4.13 3.64 1aivA1 VAL 213 HB 0.11 0.17 0.12 -0.04 2.12 2.48 1aivA1 VAL 213 HG13 0.09 0.01 -0.04 -0.04 0.97 0.98 1aivA1 VAL 213 HG23 0.03 -0.03 -0.12 -0.04 0.95 0.79 1aivA1 ASN 214 H -0.17 -0.08 -1.47 -0.55 8.53 6.27 1aivA1 ASN 214 HA -0.04 0.20 0.50 -0.75 4.76 4.66 1aivA1 ASN 214 HB2 -0.15 0.17 -0.14 -0.04 2.88 2.72 1aivA1 ASN 214 HB3 -0.08 0.03 -0.14 -0.04 2.79 2.56 1aivA1 ASN 214 HD21 0.02 -0.07 -0.06 -0.04 7.03 6.87 1aivA1 ASN 214 HD22 -0.01 0.04 0.03 -0.04 7.74 7.76 1aivA1 GLU 215 H -0.18 0.03 -0.04 -0.55 8.60 7.86 1aivA1 GLU 215 HA -0.11 0.09 0.51 -0.75 4.29 4.03 1aivA1 GLU 215 HB2 -0.20 -0.00 0.23 -0.04 2.09 2.07 1aivA1 GLU 215 HB3 -0.14 -0.00 0.06 -0.04 1.99 1.86 1aivA1 GLU 215 HG2 -0.19 0.00 0.07 -0.04 2.34 2.18 1aivA1 GLU 215 HG3 -0.25 0.22 0.23 -0.04 2.34 2.49 1aivA1 ASN 216 H -0.22 0.47 0.06 -0.55 8.53 8.30 1aivA1 ASN 216 HA -0.08 0.05 0.38 -0.75 4.76 4.35 1aivA1 ASN 216 HB2 -0.42 -0.04 0.10 -0.04 2.88 2.48 1aivA1 ASN 216 HB3 -0.11 0.02 -0.06 -0.04 2.79 2.59 1aivA1 ASN 216 HD21 -0.73 -0.06 -0.07 -0.04 7.03 6.12 1aivA1 ASN 216 HD22 -2.04 -0.00 -0.14 -0.04 7.74 5.52 1aivA1 ALA 217 H -0.03 0.07 -0.37 -0.55 8.40 7.52 1aivA1 ALA 217 HA 0.02 0.18 0.52 -0.75 4.34 4.30 1aivA1 ALA 217 HB3 0.10 0.00 -0.10 -0.04 1.41 1.37 1aivA1 PRO 218 HA 0.02 0.10 0.38 -0.51 4.44 4.42 1aivA1 PRO 218 HB2 0.01 -0.01 0.00 -0.04 2.28 2.24 1aivA1 PRO 218 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1aivA1 PRO 218 HG2 0.01 -0.08 0.05 -0.04 2.03 1.97 1aivA1 PRO 218 HG3 -0.00 0.06 0.04 -0.04 2.03 2.08 1aivA1 PRO 218 HD2 0.01 0.10 0.09 -0.04 3.68 3.83 1aivA1 PRO 218 HD3 -0.01 0.36 -0.05 -0.04 3.65 3.90 1aivA1 ASP 219 H 0.03 0.03 -0.33 -0.55 8.40 7.58 1aivA1 ASP 219 HA 0.02 0.02 0.29 -0.75 4.63 4.21 1aivA1 ASP 219 HB2 0.03 -0.24 0.17 -0.04 2.71 2.63 1aivA1 ASP 219 HB3 0.02 0.01 0.10 -0.04 2.70 2.79 1aivA1 GLN 220 H 0.03 0.04 0.03 -0.55 8.47 8.04 1aivA1 GLN 220 HA 0.01 -0.09 0.33 -0.75 4.36 3.85 1aivA1 GLN 220 HB2 0.08 0.08 0.10 -0.04 2.15 2.37 1aivA1 GLN 220 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.02 1aivA1 GLN 220 HG2 0.02 0.04 0.04 -0.04 2.40 2.46 1aivA1 GLN 220 HG3 0.02 -0.06 0.11 -0.04 2.39 2.43 1aivA1 GLN 220 HE21 0.09 0.01 -0.03 -0.04 6.97 7.00 1aivA1 GLN 220 HE22 0.09 0.03 -0.00 -0.04 7.69 7.76 1aivA1 LYS 221 H 0.01 -0.05 0.22 -0.55 8.42 8.05 1aivA1 LYS 221 HA 0.09 0.39 1.29 -0.75 4.32 5.34 1aivA1 LYS 221 HB2 0.05 -0.10 0.16 -0.04 1.87 1.94 1aivA1 LYS 221 HB3 0.05 0.29 0.16 -0.04 1.79 2.25 1aivA1 LYS 221 HG2 0.02 0.12 0.20 -0.04 1.46 1.76 1aivA1 LYS 221 HG3 0.01 -0.34 0.29 -0.04 1.46 1.37 1aivA1 LYS 221 HD2 0.01 -0.02 0.10 -0.04 1.69 1.75 1aivA1 LYS 221 HD3 0.02 -0.07 0.13 -0.04 1.68 1.72 1aivA1 LYS 221 HE2 0.02 0.16 0.12 -0.04 2.99 3.25 1aivA1 LYS 221 HE3 0.02 -0.06 0.08 -0.04 2.99 2.99 1aivA1 ASP 222 H 0.00 0.10 0.22 -0.55 8.40 8.17 1aivA1 ASP 222 HA 0.02 0.30 0.44 -0.75 4.63 4.63 1aivA1 ASP 222 HB2 -0.02 -0.01 0.09 -0.04 2.71 2.73 1aivA1 ASP 222 HB3 -0.01 0.03 0.15 -0.04 2.70 2.83 1aivA1 GLU 223 H -0.14 0.07 -0.76 -0.55 8.60 7.22 1aivA1 GLU 223 HA -0.23 0.02 0.43 -0.75 4.29 3.76 1aivA1 GLU 223 HB2 -0.29 -0.09 0.01 -0.04 2.09 1.68 1aivA1 GLU 223 HB3 -0.78 0.10 -0.05 -0.04 1.99 1.22 1aivA1 GLU 223 HG2 -1.05 0.06 -0.06 -0.04 2.34 1.24 1aivA1 GLU 223 HG3 -0.34 -0.02 0.10 -0.04 2.34 2.05 1aivA1 TYR 224 H -0.07 0.59 0.02 -0.55 8.29 8.27 1aivA1 TYR 224 HA 0.02 0.17 0.81 -0.75 4.56 4.81 1aivA1 TYR 224 HB2 0.07 0.00 -0.04 -0.04 3.06 3.05 1aivA1 TYR 224 HB3 0.06 -0.01 -0.15 -0.04 2.98 2.84 1aivA1 TYR 224 HD2 0.03 0.06 -0.15 -0.04 7.15 7.04 1aivA1 TYR 224 HE2 -0.07 0.11 -0.18 -0.04 6.85 6.67 1aivA1 GLU 225 H 0.16 1.13 0.37 -0.55 8.60 9.72 1aivA1 GLU 225 HA 0.11 -0.04 0.60 -0.75 4.29 4.21 1aivA1 GLU 225 HB2 0.05 0.25 -0.02 -0.04 2.09 2.33 1aivA1 GLU 225 HB3 0.06 -0.08 -0.08 -0.04 1.99 1.85 1aivA1 GLU 225 HG2 0.02 -0.10 -0.17 -0.04 2.34 2.06 1aivA1 GLU 225 HG3 0.05 -0.03 -0.33 -0.04 2.34 2.00 1aivA1 LEU 226 H 0.10 0.37 0.31 -0.55 8.37 8.60 1aivA1 LEU 226 HA 0.14 0.12 0.94 -0.75 4.35 4.80 1aivA1 LEU 226 HB2 0.12 -0.01 0.13 -0.04 1.64 1.84 1aivA1 LEU 226 HB3 0.17 0.08 0.21 -0.04 1.64 2.07 1aivA1 LEU 226 HG 0.14 0.01 0.12 -0.04 1.64 1.87 1aivA1 LEU 226 HD13 0.23 -0.02 -0.13 -0.04 0.93 0.97 1aivA1 LEU 226 HD23 0.16 -0.07 -0.01 -0.04 0.89 0.93 1aivA1 LEU 227 H 0.18 0.38 0.29 -0.55 8.37 8.68 1aivA1 LEU 227 HA 0.04 0.05 1.13 -0.75 4.35 4.82 1aivA1 LEU 227 HB2 0.00 0.03 0.04 -0.04 1.64 1.67 1aivA1 LEU 227 HB3 0.13 -0.09 0.07 -0.04 1.64 1.71 1aivA1 LEU 227 HG 0.27 -0.08 -0.17 -0.04 1.64 1.62 1aivA1 LEU 227 HD13 -0.02 0.10 -0.04 -0.04 0.93 0.93 1aivA1 LEU 227 HD23 0.12 -0.02 -0.04 -0.04 0.89 0.91 1aivA1 CYS 228 H 0.00 0.50 0.31 -0.55 8.50 8.76 1aivA1 CYS 228 HA -0.10 0.06 0.46 -0.75 4.58 4.25 1aivA1 CYS 228 HB2 -0.06 -0.03 -0.19 -0.04 2.97 2.65 1aivA1 CYS 228 HB3 -0.09 -0.05 0.05 -0.04 2.97 2.84 1aivA1 LEU 229 H -0.34 0.13 0.06 -0.55 8.37 7.68 1aivA1 LEU 229 HA -0.38 0.15 0.45 -0.75 4.35 3.81 1aivA1 LEU 229 HB2 -0.45 -0.02 0.05 -0.04 1.64 1.18 1aivA1 LEU 229 HB3 -0.42 0.03 0.03 -0.04 1.64 1.24 1aivA1 LEU 229 HG -1.80 -0.00 -0.04 -0.04 1.64 -0.24 1aivA1 LEU 229 HD13 -0.71 0.00 0.01 -0.04 0.93 0.19 1aivA1 LEU 229 HD23 -1.45 0.01 -0.01 -0.04 0.89 -0.60 1aivA1 ASP 230 H -0.14 0.05 -0.36 -0.55 8.40 7.40 1aivA1 ASP 230 HA -0.08 0.22 0.81 -0.75 4.63 4.82 1aivA1 ASP 230 HB2 -0.06 0.01 0.17 -0.04 2.71 2.78 1aivA1 ASP 230 HB3 -0.09 0.05 0.02 -0.04 2.70 2.64 1aivA1 GLY 231 H -0.05 0.28 -0.32 -0.55 8.43 7.79 1aivA1 GLY 231 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.79 1aivA1 GLY 231 HA3 -0.02 0.02 0.38 -0.51 4.01 3.87 1aivA1 SER 232 H -0.04 0.76 0.12 -0.55 8.46 8.76 1aivA1 SER 232 HA -0.02 0.04 0.38 -0.75 4.49 4.13 1aivA1 SER 232 HB2 -0.02 0.00 0.09 -0.04 3.95 3.98 1aivA1 SER 232 HB3 -0.02 0.01 0.16 -0.04 3.93 4.03 1aivA1 ARG 233 H -0.01 0.30 0.29 -0.55 8.46 8.48 1aivA1 ARG 233 HA 0.01 -0.02 0.88 -0.75 4.34 4.45 1aivA1 ARG 233 HB2 -0.02 -0.09 0.09 -0.04 1.90 1.84 1aivA1 ARG 233 HB3 -0.01 0.15 0.14 -0.04 1.80 2.04 1aivA1 ARG 233 HG2 -0.04 -0.01 0.12 -0.04 1.67 1.69 1aivA1 ARG 233 HG3 -0.04 0.04 -0.54 -0.04 1.67 1.09 1aivA1 ARG 233 HD2 -0.08 -0.05 0.05 -0.04 3.22 3.09 1aivA1 ARG 233 HD3 -0.09 -0.06 0.02 -0.04 3.22 3.05 1aivA1 GLN 234 H 0.04 0.82 0.36 -0.55 8.47 9.14 1aivA1 GLN 234 HA 0.02 0.11 0.79 -0.75 4.36 4.52 1aivA1 GLN 234 HB2 0.03 0.03 -0.05 -0.04 2.15 2.12 1aivA1 GLN 234 HB3 0.03 -0.06 0.13 -0.04 2.02 2.08 1aivA1 GLN 234 HG2 0.00 -0.06 0.02 -0.04 2.40 2.31 1aivA1 GLN 234 HG3 0.00 0.25 0.09 -0.04 2.39 2.69 1aivA1 GLN 234 HE21 -0.01 0.05 -0.18 -0.04 6.97 6.78 1aivA1 GLN 234 HE22 0.00 -0.01 -0.15 -0.04 7.69 7.48 1aivA1 PRO 235 HA 0.06 0.19 0.52 -0.51 4.44 4.70 1aivA1 PRO 235 HB2 0.04 -0.15 0.20 -0.04 2.28 2.33 1aivA1 PRO 235 HB3 0.03 0.09 0.19 -0.04 2.02 2.29 1aivA1 PRO 235 HG2 0.03 -0.07 -0.05 -0.04 2.03 1.90 1aivA1 PRO 235 HG3 0.02 0.08 0.07 -0.04 2.03 2.15 1aivA1 PRO 235 HD2 0.02 0.12 0.23 -0.04 3.68 4.01 1aivA1 PRO 235 HD3 0.02 0.17 0.20 -0.04 3.65 4.00 1aivA1 VAL 236 H 0.07 0.16 0.18 -0.55 8.24 8.09 1aivA1 VAL 236 HA 0.11 0.13 0.43 -0.75 4.13 4.05 1aivA1 VAL 236 HB 0.07 -0.12 0.23 -0.04 2.12 2.26 1aivA1 VAL 236 HG13 0.07 0.02 -0.13 -0.04 0.97 0.89 1aivA1 VAL 236 HG23 0.08 0.05 0.09 -0.04 0.95 1.14 1aivA1 ASP 237 H 0.09 0.15 0.03 -0.55 8.40 8.12 1aivA1 ASP 237 HA 0.34 0.09 0.45 -0.75 4.63 4.76 1aivA1 ASP 237 HB2 0.05 0.03 0.09 -0.04 2.71 2.84 1aivA1 ASP 237 HB3 0.08 0.00 0.19 -0.04 2.70 2.94 1aivA1 ASN 238 H 0.12 0.35 -1.18 -0.55 8.53 7.27 1aivA1 ASN 238 HA -0.06 0.11 0.52 -0.75 4.76 4.58 1aivA1 ASN 238 HB2 0.03 -0.11 -0.13 -0.04 2.88 2.63 1aivA1 ASN 238 HB3 0.06 0.15 -0.03 -0.04 2.79 2.92 1aivA1 ASN 238 HD21 -0.00 0.04 -0.02 -0.04 7.03 7.00 1aivA1 ASN 238 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 1aivA1 TYR 239 H -0.24 0.26 -0.32 -0.55 8.29 7.44 1aivA1 TYR 239 HA 0.11 0.28 0.60 -0.75 4.56 4.80 1aivA1 TYR 239 HB2 0.22 -0.03 -0.08 -0.04 3.06 3.13 1aivA1 TYR 239 HB3 0.17 0.08 -0.03 -0.04 2.98 3.15 1aivA1 TYR 239 HD2 0.21 0.04 -0.18 -0.04 7.15 7.18 1aivA1 TYR 239 HE2 0.03 0.01 0.01 -0.04 6.85 6.86 1aivA1 LYS 240 H -0.60 0.18 0.06 -0.55 8.42 7.51 1aivA1 LYS 240 HA 0.44 0.10 0.40 -0.75 4.32 4.51 1aivA1 LYS 240 HB2 -0.44 -0.04 0.15 -0.04 1.87 1.50 1aivA1 LYS 240 HB3 -0.13 0.05 0.05 -0.04 1.79 1.72 1aivA1 LYS 240 HG2 0.04 0.06 0.11 -0.04 1.46 1.63 1aivA1 LYS 240 HG3 0.20 0.01 0.12 -0.04 1.46 1.74 1aivA1 LYS 240 HD2 -0.09 0.02 0.04 -0.04 1.69 1.62 1aivA1 LYS 240 HD3 -0.03 0.06 0.03 -0.04 1.68 1.69 1aivA1 LYS 240 HE2 -0.11 -0.05 0.04 -0.04 2.99 2.83 1aivA1 LYS 240 HE3 0.01 -0.03 0.02 -0.04 2.99 2.94 1aivA1 THR 241 H 0.04 -0.28 -1.27 -0.55 8.28 6.22 1aivA1 THR 241 HA -0.00 0.18 0.62 -0.75 4.39 4.44 1aivA1 THR 241 HB -0.02 0.06 -0.22 -0.04 4.32 4.10 1aivA1 THR 241 HG23 -0.02 -0.01 -0.34 -0.04 1.22 0.81 1aivA1 CYS 242 H 0.07 -0.05 -0.21 -0.55 8.50 7.77 1aivA1 CYS 242 HA -0.03 0.11 0.59 -0.75 4.58 4.50 1aivA1 CYS 242 HB2 0.02 -0.02 -0.23 -0.04 2.97 2.70 1aivA1 CYS 242 HB3 0.08 0.37 0.19 -0.04 2.97 3.57 1aivA1 ASN 243 H -0.01 0.21 -0.03 -0.55 8.53 8.16 1aivA1 ASN 243 HA 0.22 0.07 0.94 -0.75 4.76 5.23 1aivA1 ASN 243 HB2 0.10 -0.11 -0.33 -0.04 2.88 2.50 1aivA1 ASN 243 HB3 0.23 0.04 -0.04 -0.04 2.79 2.98 1aivA1 ASN 243 HD21 -1.09 -0.05 -0.27 -0.04 7.03 5.58 1aivA1 ASN 243 HD22 -0.36 -0.05 0.02 -0.04 7.74 7.32 1aivA1 TRP 244 H 0.55 0.13 0.40 -0.55 7.97 8.50 1aivA1 TRP 244 HA -0.08 0.01 0.38 -0.75 4.62 4.17 1aivA1 TRP 244 HB2 -0.08 0.12 0.08 -0.04 3.23 3.31 1aivA1 TRP 244 HB3 -0.13 -0.09 -0.06 -0.04 3.23 2.90 1aivA1 TRP 244 HD1 0.01 -0.16 -0.04 -0.04 7.22 6.98 1aivA1 TRP 244 HE1 0.06 0.15 -0.03 -0.04 10.20 10.33 1aivA1 TRP 244 HE3 -0.18 -0.06 -0.09 -0.04 7.59 7.22 1aivA1 TRP 244 HZ2 0.06 0.06 -0.06 -0.04 7.44 7.46 1aivA1 TRP 244 HZ3 -0.13 -0.01 -0.03 -0.04 7.13 6.92 1aivA1 TRP 244 HH2 -0.01 0.03 -0.03 -0.04 7.19 7.14 1aivA1 ALA 245 H 0.08 0.44 0.07 -0.55 8.40 8.44 1aivA1 ALA 245 HA -0.05 0.20 0.77 -0.75 4.34 4.50 1aivA1 ALA 245 HB3 0.08 0.00 -0.13 -0.04 1.41 1.33 1aivA1 ARG 246 H -0.05 0.12 0.08 -0.55 8.46 8.05 1aivA1 ARG 246 HA -0.29 0.11 0.58 -0.75 4.34 3.99 1aivA1 ARG 246 HB2 -0.07 -0.13 0.21 -0.04 1.90 1.86 1aivA1 ARG 246 HB3 -0.05 0.14 0.21 -0.04 1.80 2.06 1aivA1 ARG 246 HG2 -0.01 0.11 0.04 -0.04 1.67 1.76 1aivA1 ARG 246 HG3 0.02 -0.00 0.02 -0.04 1.67 1.67 1aivA1 ARG 246 HD2 -0.08 -0.05 0.04 -0.04 3.22 3.09 1aivA1 ARG 246 HD3 -0.06 0.10 0.00 -0.04 3.22 3.22 1aivA1 VAL 247 H 0.07 0.20 -0.39 -0.55 8.24 7.56 1aivA1 VAL 247 HA 0.06 0.01 0.48 -0.75 4.13 3.92 1aivA1 VAL 247 HB 0.16 0.49 0.19 -0.04 2.12 2.92 1aivA1 VAL 247 HG13 0.15 -0.00 -0.08 -0.04 0.97 1.00 1aivA1 VAL 247 HG23 0.22 -0.06 -0.01 -0.04 0.95 1.06 1aivA1 ALA 248 H -0.13 0.12 0.28 -0.55 8.40 8.12 1aivA1 ALA 248 HA -0.09 0.19 0.34 -0.75 4.34 4.02 1aivA1 ALA 248 HB3 -0.15 -0.03 0.12 -0.04 1.41 1.30 1aivA1 ALA 249 H 0.21 0.31 0.11 -0.55 8.40 8.49 1aivA1 ALA 249 HA 0.11 -0.05 0.60 -0.75 4.34 4.24 1aivA1 ALA 249 HB3 0.16 0.07 -0.24 -0.04 1.41 1.35 1aivA1 HIS 250 H 0.31 0.01 0.08 -0.55 8.41 8.26 1aivA1 HIS 250 HA 0.15 -0.05 0.57 -0.75 4.63 4.54 1aivA1 HIS 250 HB2 0.19 0.01 0.02 -0.04 3.26 3.44 1aivA1 HIS 250 HB3 0.18 0.14 -0.07 -0.04 3.20 3.40 1aivA1 HIS 250 HD2 0.14 -0.19 0.14 -0.04 6.97 7.00 1aivA1 HIS 250 HE1 0.13 0.01 -0.03 -0.04 7.75 7.82 1aivA1 ALA 251 H 0.15 0.26 0.24 -0.55 8.40 8.51 1aivA1 ALA 251 HA 0.05 0.31 1.06 -0.75 4.34 5.01 1aivA1 ALA 251 HB3 -0.24 -0.04 -0.06 -0.04 1.41 1.04 1aivA1 VAL 252 H 0.01 0.21 0.18 -0.55 8.24 8.09 1aivA1 VAL 252 HA 0.16 0.03 0.88 -0.75 4.13 4.44 1aivA1 VAL 252 HB 0.16 -0.06 0.22 -0.04 2.12 2.40 1aivA1 VAL 252 HG13 0.30 0.03 -0.15 -0.04 0.97 1.11 1aivA1 VAL 252 HG23 0.35 0.03 -0.14 -0.04 0.95 1.14 1aivA1 VAL 253 H 0.02 0.33 0.14 -0.55 8.24 8.18 1aivA1 VAL 253 HA 0.01 0.35 1.04 -0.75 4.13 4.77 1aivA1 VAL 253 HB 0.01 -0.14 0.09 -0.04 2.12 2.03 1aivA1 VAL 253 HG13 0.04 -0.03 -0.36 -0.04 0.97 0.58 1aivA1 VAL 253 HG23 -0.02 -0.06 0.01 -0.04 0.95 0.85 1aivA1 ALA 254 H 0.01 0.20 0.19 -0.55 8.40 8.25 1aivA1 ALA 254 HA -0.02 0.06 0.43 -0.75 4.34 4.07 1aivA1 ALA 254 HB3 0.03 0.05 0.17 -0.04 1.41 1.61 1aivA1 ARG 255 H 0.01 0.20 0.16 -0.55 8.46 8.27 1aivA1 ARG 255 HA 0.03 0.18 0.46 -0.75 4.34 4.25 1aivA1 ARG 255 HB2 0.02 -0.08 0.05 -0.04 1.90 1.84 1aivA1 ARG 255 HB3 0.02 -0.02 0.24 -0.04 1.80 2.00 1aivA1 ARG 255 HG2 0.01 0.03 0.13 -0.04 1.67 1.80 1aivA1 ARG 255 HG3 -0.00 -0.01 0.11 -0.04 1.67 1.73 1aivA1 ARG 255 HD2 0.01 -0.02 0.20 -0.04 3.22 3.37 1aivA1 ARG 255 HD3 -0.00 0.14 0.27 -0.04 3.22 3.59 1aivA1 ASP 256 H 0.02 0.24 0.12 -0.55 8.40 8.23 1aivA1 ASP 256 HA 0.02 0.16 0.84 -0.75 4.63 4.90 1aivA1 ASP 256 HB2 0.02 0.13 -0.01 -0.04 2.71 2.82 1aivA1 ASP 256 HB3 0.02 -0.01 0.21 -0.04 2.70 2.87 1aivA1 ASP 257 H 0.02 0.23 -0.05 -0.55 8.40 8.05 1aivA1 ASP 257 HA 0.01 0.12 0.32 -0.75 4.63 4.33 1aivA1 ASP 257 HB2 0.01 -0.31 0.24 -0.04 2.71 2.62 1aivA1 ASP 257 HB3 0.01 0.27 0.03 -0.04 2.70 2.97 1aivA1 ASN 258 H 0.01 0.17 0.13 -0.55 8.53 8.30 1aivA1 ASN 258 HA 0.02 0.11 0.60 -0.75 4.76 4.74 1aivA1 ASN 258 HB2 0.02 0.04 0.06 -0.04 2.88 2.95 1aivA1 ASN 258 HB3 0.01 0.04 0.13 -0.04 2.79 2.93 1aivA1 ASN 258 HD21 0.01 0.05 0.03 -0.04 7.03 7.08 1aivA1 ASN 258 HD22 0.01 0.04 -0.00 -0.04 7.74 7.75 1aivA1 LYS 259 H 0.02 0.12 -0.02 -0.55 8.42 7.98 1aivA1 LYS 259 HA 0.03 0.03 0.32 -0.75 4.32 3.94 1aivA1 LYS 259 HB2 0.02 0.06 0.18 -0.04 1.87 2.09 1aivA1 LYS 259 HB3 0.02 0.03 0.11 -0.04 1.79 1.91 1aivA1 LYS 259 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 1aivA1 LYS 259 HG3 0.01 -0.11 0.12 -0.04 1.46 1.44 1aivA1 LYS 259 HD2 0.00 0.06 0.06 -0.04 1.69 1.77 1aivA1 LYS 259 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 1aivA1 LYS 259 HE2 0.00 -0.01 0.05 -0.04 2.99 3.00 1aivA1 LYS 259 HE3 -0.00 0.06 0.04 -0.04 2.99 3.05 1aivA1 VAL 260 H 0.05 0.55 0.23 -0.55 8.24 8.53 1aivA1 VAL 260 HA 0.07 0.30 1.00 -0.75 4.13 4.74 1aivA1 VAL 260 HB 0.05 0.04 -0.05 -0.04 2.12 2.12 1aivA1 VAL 260 HG13 0.03 0.00 -0.29 -0.04 0.97 0.67 1aivA1 VAL 260 HG23 0.04 -0.07 0.13 -0.04 0.95 1.00 1aivA1 GLU 261 H 0.09 0.26 0.18 -0.55 8.60 8.58 1aivA1 GLU 261 HA 0.24 0.11 0.39 -0.75 4.29 4.28 1aivA1 GLU 261 HB2 0.13 0.02 0.12 -0.04 2.09 2.32 1aivA1 GLU 261 HB3 0.27 0.02 0.04 -0.04 1.99 2.28 1aivA1 GLU 261 HG2 0.06 0.01 0.14 -0.04 2.34 2.51 1aivA1 GLU 261 HG3 0.08 0.05 0.07 -0.04 2.34 2.50 1aivA1 ASP 262 H 0.11 0.12 -0.44 -0.55 8.40 7.64 1aivA1 ASP 262 HA 0.11 0.04 0.36 -0.75 4.63 4.38 1aivA1 ASP 262 HB2 0.06 0.03 -0.08 -0.04 2.71 2.68 1aivA1 ASP 262 HB3 0.06 0.01 0.00 -0.04 2.70 2.74 1aivA1 ILE 263 H 0.15 0.81 -0.32 -0.55 8.25 8.35 1aivA1 ILE 263 HA 0.21 0.02 0.25 -0.75 4.18 3.91 1aivA1 ILE 263 HB 0.18 0.11 -0.00 -0.04 1.89 2.13 1aivA1 ILE 263 HG12 0.10 -0.11 -0.08 -0.04 1.49 1.36 1aivA1 ILE 263 HG13 0.10 -0.06 -0.04 -0.04 1.21 1.17 1aivA1 ILE 263 HG23 0.22 -0.00 -0.11 -0.04 0.93 0.99 1aivA1 ILE 263 HD13 0.07 0.02 0.02 -0.04 0.88 0.96 1aivA1 TRP 264 H 0.34 0.23 -0.31 -0.55 7.97 7.69 1aivA1 TRP 264 HA 0.07 0.11 0.51 -0.75 4.62 4.57 1aivA1 TRP 264 HB2 0.03 0.06 0.05 -0.04 3.23 3.33 1aivA1 TRP 264 HB3 0.04 0.01 0.23 -0.04 3.23 3.48 1aivA1 TRP 264 HD1 0.02 -0.04 0.00 -0.04 7.22 7.17 1aivA1 TRP 264 HE1 0.01 -0.01 -0.04 -0.04 10.20 10.12 1aivA1 TRP 264 HE3 0.02 0.05 0.02 -0.04 7.59 7.64 1aivA1 TRP 264 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.39 1aivA1 TRP 264 HZ3 -0.00 0.08 -0.06 -0.04 7.13 7.11 1aivA1 TRP 264 HH2 -0.01 0.03 0.01 -0.04 7.19 7.18 1aivA1 SER 265 H 0.06 0.57 0.02 -0.55 8.46 8.57 1aivA1 SER 265 HA -0.68 0.04 0.55 -0.75 4.49 3.66 1aivA1 SER 265 HB2 -0.09 0.00 -0.01 -0.04 3.95 3.81 1aivA1 SER 265 HB3 -0.13 0.00 0.03 -0.04 3.93 3.80 1aivA1 PHE 266 H 0.16 0.72 -0.11 -0.55 8.34 8.56 1aivA1 PHE 266 HA -0.04 0.06 0.46 -0.75 4.62 4.35 1aivA1 PHE 266 HB2 0.01 -0.08 0.05 -0.04 3.15 3.09 1aivA1 PHE 266 HB3 0.04 0.06 0.01 -0.04 3.06 3.14 1aivA1 PHE 266 HD2 0.02 -0.06 -0.13 -0.04 7.28 7.07 1aivA1 PHE 266 HE2 -0.04 0.13 -0.04 -0.04 7.38 7.39 1aivA1 PHE 266 HZ -0.09 -0.13 -0.16 -0.04 7.32 6.91 1aivA1 LEU 267 H -0.10 0.09 -0.94 -0.55 8.37 6.88 1aivA1 LEU 267 HA -0.15 0.23 0.89 -0.75 4.35 4.57 1aivA1 LEU 267 HB2 0.17 0.07 -0.09 -0.04 1.64 1.75 1aivA1 LEU 267 HB3 0.08 0.08 0.05 -0.04 1.64 1.81 1aivA1 LEU 267 HG -0.03 -0.03 -0.32 -0.04 1.64 1.23 1aivA1 LEU 267 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1aivA1 LEU 267 HD23 0.11 0.00 -0.10 -0.04 0.89 0.86 1aivA1 SER 268 H -0.42 0.72 0.16 -0.55 8.46 8.38 1aivA1 SER 268 HA -0.24 0.06 0.34 -0.75 4.49 3.90 1aivA1 SER 268 HB2 -0.69 -0.04 0.09 -0.04 3.95 3.27 1aivA1 SER 268 HB3 -1.73 0.09 0.16 -0.04 3.93 2.41 1aivA1 LYS 269 H -0.30 0.36 -0.41 -0.55 8.42 7.52 1aivA1 LYS 269 HA -0.21 0.02 0.46 -0.75 4.32 3.84 1aivA1 LYS 269 HB2 -0.12 -0.04 0.03 -0.04 1.87 1.70 1aivA1 LYS 269 HB3 -0.18 0.10 0.11 -0.04 1.79 1.78 1aivA1 LYS 269 HG2 -0.11 0.00 0.00 -0.04 1.46 1.32 1aivA1 LYS 269 HG3 -0.25 -0.11 -0.27 -0.04 1.46 0.80 1aivA1 LYS 269 HD2 0.20 -0.07 -0.60 -0.04 1.69 1.18 1aivA1 LYS 269 HD3 0.05 -0.05 -0.12 -0.04 1.68 1.51 1aivA1 LYS 269 HE2 -0.07 -0.01 -0.05 -0.04 2.99 2.82 1aivA1 LYS 269 HE3 -0.66 0.11 -0.10 -0.04 2.99 2.29 1aivA1 ALA 270 H -0.20 0.08 -0.64 -0.55 8.40 7.09 1aivA1 ALA 270 HA 0.37 0.00 0.42 -0.75 4.34 4.37 1aivA1 ALA 270 HB3 -0.28 0.05 0.13 -0.04 1.41 1.27 1aivA1 GLN 271 H -0.13 -0.04 -1.40 -0.55 8.47 6.35 1aivA1 GLN 271 HA 0.09 0.14 0.67 -0.75 4.36 4.50 1aivA1 GLN 271 HB2 -0.05 0.24 0.19 -0.04 2.15 2.49 1aivA1 GLN 271 HB3 0.11 -0.11 0.00 -0.04 2.02 1.99 1aivA1 GLN 271 HG2 0.10 -0.01 -0.20 -0.04 2.40 2.24 1aivA1 GLN 271 HG3 -0.05 0.38 -0.44 -0.04 2.39 2.24 1aivA1 GLN 271 HE21 0.15 0.07 0.07 -0.04 6.97 7.22 1aivA1 GLN 271 HE22 0.43 -0.06 -0.01 -0.04 7.69 8.01 1aivA1 SER 272 H -0.14 0.65 0.25 -0.55 8.46 8.67 1aivA1 SER 272 HA -0.09 0.01 0.26 -0.75 4.49 3.91 1aivA1 SER 272 HB2 -0.12 0.04 0.16 -0.04 3.95 3.99 1aivA1 SER 272 HB3 -0.18 -0.01 0.08 -0.04 3.93 3.78 1aivA1 ASP 273 H -0.45 0.23 -0.43 -0.55 8.40 7.21 1aivA1 ASP 273 HA -0.38 0.16 0.81 -0.75 4.63 4.47 1aivA1 ASP 273 HB2 -2.78 -0.00 0.10 -0.04 2.71 -0.01 1aivA1 ASP 273 HB3 -1.05 -0.03 0.02 -0.04 2.70 1.60 1aivA1 PHE 274 H -0.85 0.14 -0.22 -0.55 8.34 6.86 1aivA1 PHE 274 HA -0.01 0.11 0.69 -0.75 4.62 4.66 1aivA1 PHE 274 HB2 -0.11 0.11 0.17 -0.04 3.15 3.28 1aivA1 PHE 274 HB3 -0.06 -0.05 0.09 -0.04 3.06 2.99 1aivA1 PHE 274 HD2 -0.13 0.00 -0.05 -0.04 7.28 7.07 1aivA1 PHE 274 HE2 -0.13 0.00 -0.15 -0.04 7.38 7.06 1aivA1 PHE 274 HZ -0.09 0.03 -0.10 -0.04 7.32 7.12 1aivA1 GLY 275 H 0.01 0.23 -0.43 -0.55 8.43 7.69 1aivA1 GLY 275 HA2 0.26 0.17 0.66 -0.51 4.01 4.58 1aivA1 GLY 275 HA3 0.20 0.04 0.39 -0.51 4.01 4.14 1aivA1 VAL 276 H 0.23 0.19 0.12 -0.55 8.24 8.23 1aivA1 VAL 276 HA 0.34 0.06 0.47 -0.75 4.13 4.25 1aivA1 VAL 276 HB -0.06 0.01 0.15 -0.04 2.12 2.18 1aivA1 VAL 276 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.82 1aivA1 VAL 276 HG23 0.13 0.01 -0.01 -0.04 0.95 1.03 1aivA1 ASP 277 H 0.07 0.00 -0.21 -0.55 8.40 7.71 1aivA1 ASP 277 HA 0.06 0.15 0.48 -0.75 4.63 4.56 1aivA1 ASP 277 HB2 0.00 -0.00 0.07 -0.04 2.71 2.74 1aivA1 ASP 277 HB3 0.00 -0.04 0.02 -0.04 2.70 2.64 1aivA1 THR 278 H 0.08 0.16 -0.60 -0.55 8.28 7.37 1aivA1 THR 278 HA 0.00 0.07 0.42 -0.75 4.39 4.13 1aivA1 THR 278 HB 0.08 -0.16 0.05 -0.04 4.32 4.24 1aivA1 THR 278 HG23 0.06 -0.07 -0.02 -0.04 1.22 1.15 1aivA1 LYS 279 H 0.01 0.14 0.16 -0.55 8.42 8.17 1aivA1 LYS 279 HA 0.01 0.21 0.75 -0.75 4.32 4.53 1aivA1 LYS 279 HB2 0.01 -0.04 0.19 -0.04 1.87 1.99 1aivA1 LYS 279 HB3 0.01 -0.04 0.26 -0.04 1.79 1.98 1aivA1 LYS 279 HG2 0.01 0.16 0.02 -0.04 1.46 1.61 1aivA1 LYS 279 HG3 0.01 -0.07 0.07 -0.04 1.46 1.43 1aivA1 LYS 279 HD2 0.01 -0.06 0.06 -0.04 1.69 1.66 1aivA1 LYS 279 HD3 0.02 0.10 0.03 -0.04 1.68 1.80 1aivA1 LYS 279 HE2 0.02 0.05 0.00 -0.04 2.99 3.02 1aivA1 LYS 279 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 1aivA1 SER 280 H 0.01 0.20 -0.66 -0.55 8.46 7.46 1aivA1 SER 280 HA 0.02 0.21 0.84 -0.75 4.49 4.81 1aivA1 SER 280 HB2 0.09 0.07 0.06 -0.04 3.95 4.13 1aivA1 SER 280 HB3 0.05 -0.34 0.22 -0.04 3.93 3.83 1aivA1 ASP 281 H 0.05 0.13 0.10 -0.55 8.40 8.13 1aivA1 ASP 281 HA -0.02 0.24 0.81 -0.75 4.63 4.92 1aivA1 ASP 281 HB2 0.05 0.01 0.10 -0.04 2.71 2.83 1aivA1 ASP 281 HB3 0.02 -0.00 0.18 -0.04 2.70 2.86 1aivA1 PHE 282 H 0.03 0.17 -0.16 -0.55 8.34 7.83 1aivA1 PHE 282 HA -0.06 0.14 0.88 -0.75 4.62 4.82 1aivA1 PHE 282 HB2 -0.06 -0.07 -0.21 -0.04 3.15 2.78 1aivA1 PHE 282 HB3 -0.03 0.06 -0.01 -0.04 3.06 3.04 1aivA1 PHE 282 HD2 -0.04 0.01 -0.15 -0.04 7.28 7.07 1aivA1 PHE 282 HE2 -0.07 0.00 -0.08 -0.04 7.38 7.20 1aivA1 PHE 282 HZ -0.10 -0.02 -0.10 -0.04 7.32 7.05 1aivA1 HIS 283 H -0.46 0.19 0.01 -0.55 8.41 7.60 1aivA1 HIS 283 HA 0.10 0.33 0.78 -0.75 4.63 5.09 1aivA1 HIS 283 HB2 -0.12 -0.02 0.17 -0.04 3.26 3.26 1aivA1 HIS 283 HB3 0.01 -0.09 0.11 -0.04 3.20 3.18 1aivA1 HIS 283 HD2 -0.03 -0.04 -0.05 -0.04 6.97 6.80 1aivA1 HIS 283 HE1 0.04 0.15 0.03 -0.04 7.75 7.92 1aivA1 LEU 284 H 0.30 0.42 -0.13 -0.55 8.37 8.42 1aivA1 LEU 284 HA 0.28 0.02 0.24 -0.75 4.35 4.14 1aivA1 LEU 284 HB2 0.19 0.26 0.19 -0.04 1.64 2.23 1aivA1 LEU 284 HB3 -0.16 -0.12 0.02 -0.04 1.64 1.34 1aivA1 LEU 284 HG -0.06 0.34 0.05 -0.04 1.64 1.94 1aivA1 LEU 284 HD13 -0.72 -0.04 -0.12 -0.04 0.93 0.00 1aivA1 LEU 284 HD23 0.12 -0.03 0.02 -0.04 0.89 0.97 1aivA1 PHE 285 H 0.24 -0.02 -0.76 -0.55 8.34 7.25 1aivA1 PHE 285 HA 0.09 0.19 0.77 -0.75 4.62 4.92 1aivA1 PHE 285 HB2 0.03 -0.03 -0.11 -0.04 3.15 3.00 1aivA1 PHE 285 HB3 0.02 0.20 -0.01 -0.04 3.06 3.22 1aivA1 PHE 285 HD2 -0.01 -0.03 -0.25 -0.04 7.28 6.95 1aivA1 PHE 285 HE2 -0.10 -0.06 -0.21 -0.04 7.38 6.97 1aivA1 PHE 285 HZ -0.10 -0.04 -0.09 -0.04 7.32 7.05 1aivA1 GLY 286 H 0.10 0.48 -0.00 -0.55 8.43 8.46 1aivA1 GLY 286 HA2 0.02 -0.02 0.44 -0.51 4.01 3.94 1aivA1 GLY 286 HA3 0.06 -0.05 0.64 -0.51 4.01 4.15 1aivA1 PRO 287 HA -0.12 0.14 0.51 -0.51 4.44 4.46 1aivA1 PRO 287 HB2 -0.16 0.05 -0.02 -0.04 2.28 2.11 1aivA1 PRO 287 HB3 -0.55 0.02 0.09 -0.04 2.02 1.53 1aivA1 PRO 287 HG2 -0.04 0.01 0.04 -0.04 2.03 1.99 1aivA1 PRO 287 HG3 -0.03 0.01 0.05 -0.04 2.03 2.02 1aivA1 PRO 287 HD2 -0.02 0.04 0.22 -0.04 3.68 3.89 1aivA1 PRO 287 HD3 0.00 0.07 0.21 -0.04 3.65 3.89 1aivA1 PRO 288 HA 0.01 0.01 0.43 -0.51 4.44 4.38 1aivA1 PRO 288 HB2 -0.00 -0.04 0.11 -0.04 2.28 2.30 1aivA1 PRO 288 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 1aivA1 PRO 288 HG2 -0.03 -0.02 0.13 -0.04 2.03 2.07 1aivA1 PRO 288 HG3 -0.02 0.01 0.10 -0.04 2.03 2.09 1aivA1 PRO 288 HD2 -0.07 0.03 0.24 -0.04 3.68 3.83 1aivA1 PRO 288 HD3 -0.02 0.22 0.21 -0.04 3.65 4.03 1aivA1 GLY 289 H 0.01 0.26 0.30 -0.55 8.43 8.46 1aivA1 GLY 289 HA2 -0.00 -0.02 0.49 -0.51 4.01 3.97 1aivA1 GLY 289 HA3 -0.00 0.09 0.32 -0.51 4.01 3.91 1aivA1 LYS 290 H 0.00 0.09 0.14 -0.55 8.42 8.10 1aivA1 LYS 290 HA 0.01 0.09 0.60 -0.75 4.32 4.26 1aivA1 LYS 290 HB2 0.01 0.01 0.13 -0.04 1.87 1.97 1aivA1 LYS 290 HB3 0.01 -0.00 0.10 -0.04 1.79 1.85 1aivA1 LYS 290 HG2 0.00 -0.02 0.13 -0.04 1.46 1.53 1aivA1 LYS 290 HG3 0.01 0.02 -0.07 -0.04 1.46 1.38 1aivA1 LYS 290 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1aivA1 LYS 290 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 1aivA1 LYS 290 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1aivA1 LYS 290 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 1aivA1 LYS 291 H 0.01 0.20 0.17 -0.55 8.42 8.26 1aivA1 LYS 291 HA 0.01 0.09 0.43 -0.75 4.32 4.10 1aivA1 LYS 291 HB2 0.01 0.14 -0.46 -0.04 1.87 1.52 1aivA1 LYS 291 HB3 0.02 0.08 -0.06 -0.04 1.79 1.79 1aivA1 LYS 291 HG2 0.01 0.12 0.11 -0.04 1.46 1.66 1aivA1 LYS 291 HG3 0.01 -0.32 0.21 -0.04 1.46 1.32 1aivA1 LYS 291 HD2 0.01 0.08 0.20 -0.04 1.69 1.94 1aivA1 LYS 291 HD3 0.00 0.07 0.05 -0.04 1.68 1.77 1aivA1 LYS 291 HE2 -0.00 -0.00 0.05 -0.04 2.99 3.00 1aivA1 LYS 291 HE3 0.00 -0.09 0.07 -0.04 2.99 2.93 1aivA1 ASP 292 H 0.01 0.20 0.14 -0.55 8.40 8.20 1aivA1 ASP 292 HA 0.01 0.22 0.74 -0.75 4.63 4.85 1aivA1 ASP 292 HB2 0.01 0.09 0.10 -0.04 2.71 2.88 1aivA1 ASP 292 HB3 0.01 0.01 0.22 -0.04 2.70 2.90 1aivA1 PRO 293 HA 0.03 0.06 0.23 -0.51 4.44 4.25 1aivA1 PRO 293 HB2 0.02 0.00 -0.01 -0.04 2.28 2.25 1aivA1 PRO 293 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 1aivA1 PRO 293 HG2 0.02 0.05 0.08 -0.04 2.03 2.13 1aivA1 PRO 293 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 1aivA1 PRO 293 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 1aivA1 PRO 293 HD3 0.02 0.36 0.31 -0.04 3.65 4.30 1aivA1 VAL 294 H 0.02 -0.02 -0.81 -0.55 8.24 6.88 1aivA1 VAL 294 HA 0.03 0.08 0.52 -0.75 4.13 4.00 1aivA1 VAL 294 HB 0.02 0.01 0.05 -0.04 2.12 2.15 1aivA1 VAL 294 HG13 0.02 -0.01 0.02 -0.04 0.97 0.96 1aivA1 VAL 294 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.91 1aivA1 LEU 295 H 0.02 0.46 0.02 -0.55 8.37 8.33 1aivA1 LEU 295 HA 0.03 0.15 0.82 -0.75 4.35 4.60 1aivA1 LEU 295 HB2 0.02 0.04 0.11 -0.04 1.64 1.76 1aivA1 LEU 295 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.54 1aivA1 LEU 295 HG 0.02 -0.03 0.22 -0.04 1.64 1.81 1aivA1 LEU 295 HD13 0.01 0.02 0.07 -0.04 0.93 0.98 1aivA1 LEU 295 HD23 0.01 -0.04 0.08 -0.04 0.89 0.90 1aivA1 LYS 296 H 0.04 0.34 -0.25 -0.55 8.42 7.99 1aivA1 LYS 296 HA 0.05 0.19 0.80 -0.75 4.32 4.60 1aivA1 LYS 296 HB2 0.05 0.06 -0.04 -0.04 1.87 1.91 1aivA1 LYS 296 HB3 0.06 -0.03 -0.02 -0.04 1.79 1.76 1aivA1 LYS 296 HG2 0.03 -0.02 -0.54 -0.04 1.46 0.89 1aivA1 LYS 296 HG3 0.04 -0.00 -0.10 -0.04 1.46 1.35 1aivA1 LYS 296 HD2 0.04 -0.00 -0.07 -0.04 1.69 1.62 1aivA1 LYS 296 HD3 0.03 0.11 -0.21 -0.04 1.68 1.57 1aivA1 LYS 296 HE2 0.02 -0.04 -0.67 -0.04 2.99 2.26 1aivA1 LYS 296 HE3 0.03 -0.02 -0.13 -0.04 2.99 2.83 1aivA1 ASP 297 H 0.08 0.18 0.11 -0.55 8.40 8.23 1aivA1 ASP 297 HA 0.13 -0.02 0.39 -0.75 4.63 4.37 1aivA1 ASP 297 HB2 0.15 0.07 -0.23 -0.04 2.71 2.65 1aivA1 ASP 297 HB3 0.22 0.02 0.11 -0.04 2.70 3.01 1aivA1 LEU 298 H 0.06 -0.01 -0.60 -0.55 8.37 7.28 1aivA1 LEU 298 HA 0.07 0.00 0.34 -0.75 4.35 4.01 1aivA1 LEU 298 HB2 0.03 -0.07 -0.06 -0.04 1.64 1.51 1aivA1 LEU 298 HB3 0.04 -0.02 -0.10 -0.04 1.64 1.52 1aivA1 LEU 298 HG 0.01 0.08 -0.12 -0.04 1.64 1.57 1aivA1 LEU 298 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.78 1aivA1 LEU 298 HD23 0.02 -0.04 -0.25 -0.04 0.89 0.59 1aivA1 LEU 299 H 0.06 0.01 0.09 -0.55 8.37 7.99 1aivA1 LEU 299 HA -0.02 -0.06 0.37 -0.75 4.35 3.89 1aivA1 LEU 299 HB2 -0.09 -0.10 -0.20 -0.04 1.64 1.21 1aivA1 LEU 299 HB3 -0.19 0.23 0.16 -0.04 1.64 1.80 1aivA1 LEU 299 HG -0.32 0.05 -0.10 -0.04 1.64 1.23 1aivA1 LEU 299 HD13 -1.61 0.01 -0.11 -0.04 0.93 -0.82 1aivA1 LEU 299 HD23 -0.37 -0.01 -0.02 -0.04 0.89 0.44 1aivA1 PHE 300 H 0.08 1.15 -0.39 -0.55 8.34 8.63 1aivA1 PHE 300 HA 0.12 -0.02 0.48 -0.75 4.62 4.45 1aivA1 PHE 300 HB2 -0.12 0.14 -0.06 -0.04 3.15 3.07 1aivA1 PHE 300 HB3 -0.03 0.03 -0.07 -0.04 3.06 2.95 1aivA1 PHE 300 HD2 -0.09 0.06 0.04 -0.04 7.28 7.24 1aivA1 PHE 300 HE2 -0.04 -0.05 -0.04 -0.04 7.38 7.21 1aivA1 PHE 300 HZ -0.24 -0.04 -0.07 -0.04 7.32 6.92 1aivA1 LYS 301 H 0.39 0.06 -0.02 -0.55 8.42 8.30 1aivA1 LYS 301 HA 0.27 -0.07 0.36 -0.75 4.32 4.12 1aivA1 LYS 301 HB2 0.66 -0.03 0.05 -0.04 1.87 2.51 1aivA1 LYS 301 HB3 0.32 0.08 0.00 -0.04 1.79 2.15 1aivA1 LYS 301 HG2 0.20 -0.18 -0.27 -0.04 1.46 1.17 1aivA1 LYS 301 HG3 0.19 -0.06 0.01 -0.04 1.46 1.56 1aivA1 LYS 301 HD2 -0.38 -0.07 -0.06 -0.04 1.69 1.13 1aivA1 LYS 301 HD3 0.36 0.11 -0.20 -0.04 1.68 1.90 1aivA1 LYS 301 HE2 -0.21 0.01 -0.07 -0.04 2.99 2.68 1aivA1 LYS 301 HE3 0.00 0.11 -0.07 -0.04 2.99 2.99 1aivA1 ASP 302 H 0.15 -0.13 0.23 -0.55 8.40 8.11 1aivA1 ASP 302 HA 0.13 0.40 0.54 -0.75 4.63 4.94 1aivA1 ASP 302 HB2 0.09 -0.36 0.25 -0.04 2.71 2.64 1aivA1 ASP 302 HB3 0.07 0.05 0.01 -0.04 2.70 2.79 1aivA1 SER 303 H 0.14 -0.11 -0.17 -0.55 8.46 7.77 1aivA1 SER 303 HA 0.10 0.28 0.75 -0.75 4.49 4.86 1aivA1 SER 303 HB2 0.05 0.01 0.17 -0.04 3.95 4.14 1aivA1 SER 303 HB3 0.06 -0.04 0.05 -0.04 3.93 3.96 1aivA1 ALA 304 H 0.20 0.71 -0.45 -0.55 8.40 8.31 1aivA1 ALA 304 HA 0.27 0.12 1.02 -0.75 4.34 4.99 1aivA1 ALA 304 HB3 0.22 -0.00 -0.04 -0.04 1.41 1.54 1aivA1 ILE 305 H -0.16 0.84 0.46 -0.55 8.25 8.84 1aivA1 ILE 305 HA -0.19 0.15 0.70 -0.75 4.18 4.08 1aivA1 ILE 305 HB -0.18 0.11 -0.19 -0.04 1.89 1.58 1aivA1 ILE 305 HG12 -0.06 -0.06 -0.33 -0.04 1.49 1.00 1aivA1 ILE 305 HG13 -0.07 0.05 -0.07 -0.04 1.21 1.08 1aivA1 ILE 305 HG23 -0.16 -0.01 -0.24 -0.04 0.93 0.47 1aivA1 ILE 305 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.76 1aivA1 MET 306 H -0.36 0.34 0.27 -0.55 8.47 8.18 1aivA1 MET 306 HA -1.39 0.07 0.27 -0.75 4.52 2.72 1aivA1 MET 306 HB2 -0.35 0.16 -0.27 -0.04 2.15 1.65 1aivA1 MET 306 HB3 -0.20 -0.01 -0.18 -0.04 2.03 1.59 1aivA1 MET 306 HG2 -0.08 -0.10 0.12 -0.04 2.63 2.53 1aivA1 MET 306 HG3 -0.28 -0.00 0.12 -0.04 2.56 2.35 1aivA1 MET 306 HE3 -0.01 0.02 -0.07 -0.04 2.10 2.00 1aivA1 LEU 307 H 0.03 0.20 0.11 -0.55 8.37 8.17 1aivA1 LEU 307 HA 0.00 0.12 1.10 -0.75 4.35 4.83 1aivA1 LEU 307 HB2 0.12 -0.11 0.05 -0.04 1.64 1.66 1aivA1 LEU 307 HB3 0.07 0.15 -0.07 -0.04 1.64 1.75 1aivA1 LEU 307 HG 0.08 -0.05 -0.21 -0.04 1.64 1.42 1aivA1 LEU 307 HD13 -0.37 -0.02 -0.15 -0.04 0.93 0.35 1aivA1 LEU 307 HD23 -0.12 0.08 -0.19 -0.04 0.89 0.61 1aivA1 LYS 308 H 0.02 0.25 -0.13 -0.55 8.42 8.01 1aivA1 LYS 308 HA 0.07 0.10 0.81 -0.75 4.32 4.54 1aivA1 LYS 308 HB2 0.02 -0.02 -0.08 -0.04 1.87 1.75 1aivA1 LYS 308 HB3 0.06 0.02 -0.05 -0.04 1.79 1.77 1aivA1 LYS 308 HG2 0.10 0.18 -0.07 -0.04 1.46 1.63 1aivA1 LYS 308 HG3 0.03 -0.19 0.15 -0.04 1.46 1.40 1aivA1 LYS 308 HD2 0.05 -0.05 0.00 -0.04 1.69 1.64 1aivA1 LYS 308 HD3 0.11 0.09 0.02 -0.04 1.68 1.85 1aivA1 LYS 308 HE2 0.09 -0.01 0.05 -0.04 2.99 3.07 1aivA1 LYS 308 HE3 0.17 0.05 0.05 -0.04 2.99 3.23 1aivA1 ARG 309 H -0.05 0.08 0.14 -0.55 8.46 8.08 1aivA1 ARG 309 HA -0.14 0.16 0.71 -0.75 4.34 4.32 1aivA1 ARG 309 HB2 -0.67 -0.03 0.10 -0.04 1.90 1.27 1aivA1 ARG 309 HB3 -0.43 -0.04 0.01 -0.04 1.80 1.31 1aivA1 ARG 309 HG2 -0.48 0.12 0.23 -0.04 1.67 1.49 1aivA1 ARG 309 HG3 -1.47 -0.06 0.04 -0.04 1.67 0.15 1aivA1 ARG 309 HD2 -0.49 -0.05 -0.18 -0.04 3.22 2.45 1aivA1 ARG 309 HD3 -0.47 0.11 -0.20 -0.04 3.22 2.62 1aivA1 VAL 310 H -0.27 0.62 0.27 -0.55 8.24 8.31 1aivA1 VAL 310 HA -0.73 0.16 0.93 -0.75 4.13 3.75 1aivA1 VAL 310 HB -0.17 0.06 -0.47 -0.04 2.12 1.51 1aivA1 VAL 310 HG13 -0.10 0.01 -0.18 -0.04 0.97 0.66 1aivA1 VAL 310 HG23 -0.06 -0.06 -0.29 -0.04 0.95 0.51 1aivA1 PRO 311 HA -0.23 -0.04 0.31 -0.51 4.44 3.98 1aivA1 PRO 311 HB2 -0.10 -0.08 0.01 -0.04 2.28 2.08 1aivA1 PRO 311 HB3 -0.10 -0.11 0.03 -0.04 2.02 1.80 1aivA1 PRO 311 HG2 -0.25 0.05 -0.01 -0.04 2.03 1.78 1aivA1 PRO 311 HG3 -0.34 0.05 -0.03 -0.04 2.03 1.67 1aivA1 PRO 311 HD2 -1.19 0.11 0.15 -0.04 3.68 2.71 1aivA1 PRO 311 HD3 -1.40 0.26 0.15 -0.04 3.65 2.62 1aivA1 SER 312 H -0.11 0.03 0.13 -0.55 8.46 7.97 1aivA1 SER 312 HA -0.06 0.18 0.42 -0.75 4.49 4.28 1aivA1 SER 312 HB2 -0.03 0.06 0.04 -0.04 3.95 3.99 1aivA1 SER 312 HB3 -0.06 0.03 0.15 -0.04 3.93 4.01 1aivA1 LEU 313 H -0.02 -0.08 -0.06 -0.55 8.37 7.66 1aivA1 LEU 313 HA 0.00 0.09 0.26 -0.75 4.35 3.95 1aivA1 LEU 313 HB2 0.01 -0.11 0.01 -0.04 1.64 1.51 1aivA1 LEU 313 HB3 0.02 0.03 -0.14 -0.04 1.64 1.51 1aivA1 LEU 313 HG 0.00 0.09 0.01 -0.04 1.64 1.70 1aivA1 LEU 313 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1aivA1 LEU 313 HD23 0.01 -0.04 -0.03 -0.04 0.89 0.79 1aivA1 MET 314 H 0.01 -0.06 -0.43 -0.55 8.47 7.44 1aivA1 MET 314 HA 0.10 -0.18 0.30 -0.75 4.52 3.98 1aivA1 MET 314 HB2 0.08 -0.17 0.01 -0.04 2.15 2.03 1aivA1 MET 314 HB3 0.01 0.42 -0.01 -0.04 2.03 2.41 1aivA1 MET 314 HG2 0.17 0.06 -0.13 -0.04 2.63 2.69 1aivA1 MET 314 HG3 0.24 -0.07 -0.07 -0.04 2.56 2.62 1aivA1 MET 314 HE3 0.37 -0.01 -0.13 -0.04 2.10 2.29 1aivA1 ASP 315 H 0.08 -0.05 0.16 -0.55 8.40 8.05 1aivA1 ASP 315 HA 0.08 0.35 0.86 -0.75 4.63 5.17 1aivA1 ASP 315 HB2 0.05 -0.11 0.04 -0.04 2.71 2.64 1aivA1 ASP 315 HB3 0.08 -0.07 0.16 -0.04 2.70 2.82 1aivA1 SER 316 H 0.15 0.29 0.16 -0.55 8.46 8.52 1aivA1 SER 316 HA 0.25 0.05 0.43 -0.75 4.49 4.47 1aivA1 SER 316 HB2 0.33 -0.05 0.18 -0.04 3.95 4.38 1aivA1 SER 316 HB3 0.46 -0.03 -0.00 -0.04 3.93 4.32 1aivA1 GLN 317 H 0.16 0.15 -0.03 -0.55 8.47 8.20 1aivA1 GLN 317 HA -0.55 0.08 0.24 -0.75 4.36 3.38 1aivA1 GLN 317 HB2 -0.18 0.01 0.08 -0.04 2.15 2.02 1aivA1 GLN 317 HB3 -0.12 -0.07 -0.06 -0.04 2.02 1.73 1aivA1 GLN 317 HG2 -0.35 0.01 -0.08 -0.04 2.40 1.94 1aivA1 GLN 317 HG3 -1.22 0.05 0.07 -0.04 2.39 1.24 1aivA1 GLN 317 HE21 -0.06 -0.03 0.01 -0.04 6.97 6.85 1aivA1 GLN 317 HE22 -0.24 0.19 0.07 -0.04 7.69 7.67 1aivA1 LEU 318 H 0.07 0.02 -1.28 -0.55 8.37 6.63 1aivA1 LEU 318 HA -0.01 0.22 0.85 -0.75 4.35 4.66 1aivA1 LEU 318 HB2 0.09 -0.08 0.09 -0.04 1.64 1.70 1aivA1 LEU 318 HB3 0.06 0.02 -0.08 -0.04 1.64 1.60 1aivA1 LEU 318 HG -0.03 -0.06 -0.29 -0.04 1.64 1.22 1aivA1 LEU 318 HD13 0.03 -0.05 -0.09 -0.04 0.93 0.77 1aivA1 LEU 318 HD23 -0.04 0.04 -0.13 -0.04 0.89 0.71 1aivA1 TYR 319 H 0.23 0.77 0.21 -0.55 8.29 8.94 1aivA1 TYR 319 HA 0.10 0.02 0.28 -0.75 4.56 4.20 1aivA1 TYR 319 HB2 0.13 0.05 0.02 -0.04 3.06 3.21 1aivA1 TYR 319 HB3 0.10 -0.05 0.09 -0.04 2.98 3.08 1aivA1 TYR 319 HD2 0.18 -0.03 -0.11 -0.04 7.15 7.15 1aivA1 TYR 319 HE2 0.13 -0.06 -0.10 -0.04 6.85 6.79 1aivA1 LEU 320 H 0.12 0.33 -0.10 -0.55 8.37 8.18 1aivA1 LEU 320 HA -0.32 -0.02 0.47 -0.75 4.35 3.73 1aivA1 LEU 320 HB2 0.04 0.15 -0.09 -0.04 1.64 1.71 1aivA1 LEU 320 HB3 -0.35 -0.17 0.06 -0.04 1.64 1.14 1aivA1 LEU 320 HG 0.25 0.05 0.01 -0.04 1.64 1.91 1aivA1 LEU 320 HD13 0.12 0.01 -0.21 -0.04 0.93 0.81 1aivA1 LEU 320 HD23 0.07 -0.05 -0.06 -0.04 0.89 0.81 1aivA1 GLY 321 H -0.01 0.42 -0.56 -0.55 8.43 7.74 1aivA1 GLY 321 HA2 0.01 0.13 0.34 -0.51 4.01 3.98 1aivA1 GLY 321 HA3 0.01 0.03 0.81 -0.51 4.01 4.35 1aivA1 PHE 322 H 0.17 0.16 0.18 -0.55 8.34 8.29 1aivA1 PHE 322 HA 0.04 0.24 0.55 -0.75 4.62 4.69 1aivA1 PHE 322 HB2 -0.03 0.18 0.17 -0.04 3.15 3.42 1aivA1 PHE 322 HB3 -0.02 -0.13 0.18 -0.04 3.06 3.04 1aivA1 PHE 322 HD2 0.01 -0.05 0.03 -0.04 7.28 7.24 1aivA1 PHE 322 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.30 1aivA1 PHE 322 HZ -0.02 0.07 -0.05 -0.04 7.32 7.28 1aivA1 GLU 323 H 0.01 0.09 0.06 -0.55 8.60 8.22 1aivA1 GLU 323 HA -0.33 0.14 0.37 -0.75 4.29 3.71 1aivA1 GLU 323 HB2 -0.02 -0.30 0.22 -0.04 2.09 1.96 1aivA1 GLU 323 HB3 -0.10 0.45 0.27 -0.04 1.99 2.57 1aivA1 GLU 323 HG2 -0.10 0.12 0.07 -0.04 2.34 2.39 1aivA1 GLU 323 HG3 -0.10 0.08 0.13 -0.04 2.34 2.41 1aivA1 TYR 324 H 0.12 0.07 -0.26 -0.55 8.29 7.68 1aivA1 TYR 324 HA -0.05 -0.04 0.17 -0.75 4.56 3.89 1aivA1 TYR 324 HB2 -0.02 -0.06 -0.06 -0.04 3.06 2.88 1aivA1 TYR 324 HB3 -0.00 0.20 -0.18 -0.04 2.98 2.95 1aivA1 TYR 324 HD2 -0.06 0.05 -0.29 -0.04 7.15 6.81 1aivA1 TYR 324 HE2 -0.04 -0.02 -0.13 -0.04 6.85 6.62 1aivA1 TYR 325 H 0.27 0.31 -0.59 -0.55 8.29 7.73 1aivA1 TYR 325 HA -0.13 -0.09 0.17 -0.75 4.56 3.75 1aivA1 TYR 325 HB2 0.10 0.18 0.07 -0.04 3.06 3.36 1aivA1 TYR 325 HB3 0.21 0.10 0.17 -0.04 2.98 3.42 1aivA1 TYR 325 HD2 0.11 0.02 -0.23 -0.04 7.15 7.01 1aivA1 TYR 325 HE2 0.29 -0.02 -0.08 -0.04 6.85 7.01 1aivA1 SER 326 H 0.10 1.09 0.06 -0.55 8.46 9.16 1aivA1 SER 326 HA 0.29 0.03 0.30 -0.75 4.49 4.35 1aivA1 SER 326 HB2 -0.11 -0.01 -0.05 -0.04 3.95 3.74 1aivA1 SER 326 HB3 -0.35 -0.01 0.02 -0.04 3.93 3.54 1aivA1 ALA 327 H -0.16 0.81 -0.22 -0.55 8.40 8.28 1aivA1 ALA 327 HA -0.23 -0.03 -0.11 -0.75 4.34 3.22 1aivA1 ALA 327 HB3 -0.24 0.01 0.01 -0.04 1.41 1.15 1aivA1 ILE 328 H -0.39 0.68 -0.03 -0.55 8.25 7.97 1aivA1 ILE 328 HA -0.21 -0.05 0.26 -0.75 4.18 3.42 1aivA1 ILE 328 HB -0.49 -0.10 0.02 -0.04 1.89 1.28 1aivA1 ILE 328 HG12 0.09 0.02 0.04 -0.04 1.49 1.60 1aivA1 ILE 328 HG13 -0.03 -0.08 0.05 -0.04 1.21 1.10 1aivA1 ILE 328 HG23 -0.73 0.06 -0.13 -0.04 0.93 0.09 1aivA1 ILE 328 HD13 0.13 -0.03 -0.02 -0.04 0.88 0.92 1aivA1 GLN 329 H -0.26 0.58 -0.51 -0.55 8.47 7.73 1aivA1 GLN 329 HA -0.03 -0.08 0.48 -0.75 4.36 3.98 1aivA1 GLN 329 HB2 0.04 0.20 0.04 -0.04 2.15 2.38 1aivA1 GLN 329 HB3 0.53 0.08 -0.05 -0.04 2.02 2.54 1aivA1 GLN 329 HG2 -0.25 -0.10 -0.06 -0.04 2.40 1.95 1aivA1 GLN 329 HG3 0.28 0.01 -0.05 -0.04 2.39 2.59 1aivA1 GLN 329 HE21 0.10 -0.07 -0.09 -0.04 6.97 6.88 1aivA1 GLN 329 HE22 0.16 0.05 -0.06 -0.04 7.69 7.80 1aivA1 SER 330 H -0.54 0.49 -0.11 -0.55 8.46 7.75 1aivA1 SER 330 HA -0.28 0.13 0.40 -0.75 4.49 3.99 1aivA1 SER 330 HB2 -0.37 -0.11 0.13 -0.04 3.95 3.56 1aivA1 SER 330 HB3 -0.38 -0.11 0.12 -0.04 3.93 3.52 1aivA1 MET 331 H -0.14 0.20 -0.84 -0.55 8.47 7.15 1aivA1 MET 331 HA -0.14 0.09 0.50 -0.75 4.52 4.22 1aivA1 MET 331 HB2 0.03 0.09 0.05 -0.04 2.15 2.28 1aivA1 MET 331 HB3 0.05 -0.26 0.15 -0.04 2.03 1.93 1aivA1 MET 331 HG2 -0.07 0.18 0.06 -0.04 2.63 2.76 1aivA1 MET 331 HG3 0.05 -0.14 0.01 -0.04 2.56 2.43 1aivA1 MET 331 HE3 0.20 -0.05 -0.06 -0.04 2.10 2.14 1aivA1 ARG 332 H 0.02 0.07 0.05 -0.55 8.46 8.04 1aivA1 ARG 332 HA -0.06 0.15 0.41 -0.75 4.34 4.09 1aivA1 ARG 332 HB2 0.05 -0.01 0.10 -0.04 1.90 2.00 1aivA1 ARG 332 HB3 0.02 0.02 0.18 -0.04 1.80 1.97 1aivA1 ARG 332 HG2 0.09 -0.04 0.05 -0.04 1.67 1.72 1aivA1 ARG 332 HG3 0.01 0.01 0.00 -0.04 1.67 1.65 1aivA1 ARG 332 HD2 0.21 -0.10 0.01 -0.04 3.22 3.30 1aivA1 ARG 332 HD3 -0.02 0.05 -0.07 -0.04 3.22 3.14 1aivA1 LYS 333 H 0.01 0.41 -0.70 -0.55 8.42 7.58 1aivA1 LYS 333 HA -0.01 0.01 0.54 -0.75 4.32 4.11 1aivA1 LYS 333 HB2 0.11 -0.01 0.02 -0.04 1.87 1.96 1aivA1 LYS 333 HB3 0.06 0.20 -0.02 -0.04 1.79 1.99 1aivA1 LYS 333 HG2 -0.14 -0.07 0.05 -0.04 1.46 1.25 1aivA1 LYS 333 HG3 -0.08 -0.01 -0.03 -0.04 1.46 1.30 1aivA1 LYS 333 HD2 0.01 0.00 -0.05 -0.04 1.69 1.62 1aivA1 LYS 333 HD3 0.00 0.07 -0.18 -0.04 1.68 1.54 1aivA1 LYS 333 HE2 -0.14 -0.05 0.04 -0.04 2.99 2.80 1aivA1 LYS 333 HE3 -0.04 -0.02 0.04 -0.04 2.99 2.92 1aivA1 ASP 334 H -0.02 0.32 -0.23 -0.55 8.40 7.92 1aivA1 ASP 334 HA -0.02 -0.09 0.25 -0.75 4.63 4.02 1aivA1 ASP 334 HB2 -0.01 -0.21 0.01 -0.04 2.71 2.46 1aivA1 ASP 334 HB3 -0.00 0.12 0.28 -0.04 2.70 3.05 1aivA1 GLN 335 H -0.05 -0.00 0.10 -0.55 8.47 7.97 1aivA1 GLN 335 HA -0.17 0.24 0.58 -0.75 4.36 4.26 1aivA1 GLN 335 HB2 -0.17 0.64 0.27 -0.04 2.15 2.84 1aivA1 GLN 335 HB3 -0.12 -0.20 0.21 -0.04 2.02 1.87 1aivA1 GLN 335 HG2 -0.04 -0.08 0.09 -0.04 2.40 2.33 1aivA1 GLN 335 HG3 -0.04 -0.48 0.18 -0.04 2.39 2.01 1aivA1 GLN 335 HE21 -0.02 -0.07 -0.13 -0.04 6.97 6.71 1aivA1 GLN 335 HE22 -0.03 -0.14 -0.13 -0.04 7.69 7.34 1aivA1 LEU 336 H -0.04 -0.10 0.02 -0.55 8.37 7.69 1aivA1 LEU 336 HA -0.02 0.44 0.40 -0.75 4.35 4.41 1aivA1 LEU 336 HB2 -0.03 -0.11 -0.03 -0.04 1.64 1.43 1aivA1 LEU 336 HB3 -0.03 -0.12 0.12 -0.04 1.64 1.57 1aivA1 LEU 336 HG -0.05 0.61 0.03 -0.04 1.64 2.19 1aivA1 LEU 336 HD13 -0.09 -0.06 -0.11 -0.04 0.93 0.63 1aivA1 LEU 336 HD23 -0.03 -0.06 -0.03 -0.04 0.89 0.73 1aivA1 THR 337 H -0.01 0.06 0.02 -0.55 8.28 7.80 1aivA1 THR 337 HA -0.01 0.21 0.82 -0.75 4.39 4.66 1aivA1 THR 337 HB -0.01 -0.02 0.11 -0.04 4.32 4.36 1aivA1 THR 337 HG23 -0.00 0.01 -0.18 -0.04 1.22 1.00 1aivA1 PRO 338 HA 0.01 0.18 0.72 -0.51 4.44 4.84 1aivA1 PRO 338 HB2 0.03 0.07 0.03 -0.04 2.28 2.36 1aivA1 PRO 338 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 1aivA1 PRO 338 HG2 0.01 0.11 -0.00 -0.04 2.03 2.10 1aivA1 PRO 338 HG3 0.00 0.00 -0.03 -0.04 2.03 1.96 1aivA1 PRO 338 HD2 0.01 0.26 -0.01 -0.04 3.68 3.89 1aivA1 PRO 338 HD3 -0.00 -0.13 0.16 -0.04 3.65 3.63 1aivA1 SER 339 H 0.00 -0.05 -0.58 -0.55 8.46 7.28 1aivA1 SER 339 HA 0.01 0.15 0.59 -0.75 4.49 4.48 1aivA1 SER 339 HB2 0.02 0.11 0.05 -0.04 3.95 4.09 1aivA1 SER 339 HB3 0.06 -0.00 -0.21 -0.04 3.93 3.73 1aivA1 PRO 340 HA -0.03 0.16 0.54 -0.51 4.44 4.61 1aivA1 PRO 340 HB2 -0.02 -0.15 0.15 -0.04 2.28 2.21 1aivA1 PRO 340 HB3 -0.02 0.10 0.09 -0.04 2.02 2.16 1aivA1 PRO 340 HG2 -0.02 0.01 -0.03 -0.04 2.03 1.95 1aivA1 PRO 340 HG3 -0.01 0.03 -0.01 -0.04 2.03 1.99 1aivA1 PRO 340 HD2 -0.01 0.17 -0.09 -0.04 3.68 3.71 1aivA1 PRO 340 HD3 -0.01 0.12 -0.28 -0.04 3.65 3.45 1aivA1 ARG 341 H -0.03 0.08 0.07 -0.55 8.46 8.04 1aivA1 ARG 341 HA -0.05 0.31 0.77 -0.75 4.34 4.60 1aivA1 ARG 341 HB2 -0.03 0.11 0.02 -0.04 1.90 1.96 1aivA1 ARG 341 HB3 -0.02 -0.08 0.15 -0.04 1.80 1.81 1aivA1 ARG 341 HG2 -0.02 -0.11 0.21 -0.04 1.67 1.70 1aivA1 ARG 341 HG3 -0.03 0.13 0.09 -0.04 1.67 1.83 1aivA1 ARG 341 HD2 -0.01 0.02 0.05 -0.04 3.22 3.24 1aivA1 ARG 341 HD3 -0.01 0.06 0.06 -0.04 3.22 3.29 1aivA1 GLU 342 H -0.03 0.16 -0.24 -0.55 8.60 7.94 1aivA1 GLU 342 HA -0.02 0.02 0.48 -0.75 4.29 4.01 1aivA1 GLU 342 HB2 -0.02 0.06 0.09 -0.04 2.09 2.17 1aivA1 GLU 342 HB3 -0.02 0.06 0.09 -0.04 1.99 2.07 1aivA1 GLU 342 HG2 -0.02 0.01 0.01 -0.04 2.34 2.31 1aivA1 GLU 342 HG3 -0.02 -0.09 -0.01 -0.04 2.34 2.18 1aivA1 ASN 343 H -0.02 0.50 0.29 -0.55 8.53 8.75 1aivA1 ASN 343 HA -0.03 0.06 0.21 -0.75 4.76 4.25 1aivA1 ASN 343 HB2 -0.02 -0.07 0.11 -0.04 2.88 2.86 1aivA1 ASN 343 HB3 -0.02 -0.05 0.02 -0.04 2.79 2.71 1aivA1 ASN 343 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.01 1aivA1 ASN 343 HD22 -0.01 -0.07 0.01 -0.04 7.74 7.63 1aivA1 ARG 344 H -0.02 -0.07 -0.43 -0.55 8.46 7.38 1aivA1 ARG 344 HA -0.02 -0.04 0.36 -0.75 4.34 3.88 1aivA1 ARG 344 HB2 -0.03 0.07 -0.05 -0.04 1.90 1.85 1aivA1 ARG 344 HB3 -0.03 0.04 0.09 -0.04 1.80 1.85 1aivA1 ARG 344 HG2 -0.03 -0.05 -0.03 -0.04 1.67 1.52 1aivA1 ARG 344 HG3 -0.02 -0.14 -0.02 -0.04 1.67 1.44 1aivA1 ARG 344 HD2 -0.03 -0.08 -0.02 -0.04 3.22 3.05 1aivA1 ARG 344 HD3 -0.03 0.09 -0.02 -0.04 3.22 3.22 1aivA1 ILE 345 H -0.02 0.14 0.21 -0.55 8.25 8.03 1aivA1 ILE 345 HA -0.03 0.12 0.54 -0.75 4.18 4.05 1aivA1 ILE 345 HB -0.01 -0.02 0.19 -0.04 1.89 2.01 1aivA1 ILE 345 HG12 -0.02 0.13 0.14 -0.04 1.49 1.70 1aivA1 ILE 345 HG13 -0.10 -0.03 0.10 -0.04 1.21 1.15 1aivA1 ILE 345 HG23 0.06 0.10 0.06 -0.04 0.93 1.10 1aivA1 ILE 345 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.78 1aivA1 GLN 346 H -0.04 0.22 0.22 -0.55 8.47 8.34 1aivA1 GLN 346 HA 0.11 0.07 0.52 -0.75 4.36 4.30 1aivA1 GLN 346 HB2 0.01 0.16 -0.23 -0.04 2.15 2.06 1aivA1 GLN 346 HB3 -0.02 0.05 -0.11 -0.04 2.02 1.90 1aivA1 GLN 346 HG2 0.08 -0.16 -0.42 -0.04 2.40 1.86 1aivA1 GLN 346 HG3 0.02 0.14 -0.17 -0.04 2.39 2.35 1aivA1 GLN 346 HE21 -0.05 -0.32 -0.19 -0.04 6.97 6.37 1aivA1 GLN 346 HE22 -0.05 0.12 -0.28 -0.04 7.69 7.44 1aivA1 TRP 347 H 0.22 0.21 -0.11 -0.55 7.97 7.74 1aivA1 TRP 347 HA 0.02 -0.01 0.69 -0.75 4.62 4.57 1aivA1 TRP 347 HB2 0.13 0.12 -0.33 -0.04 3.23 3.11 1aivA1 TRP 347 HB3 0.06 -0.04 -0.17 -0.04 3.23 3.04 1aivA1 TRP 347 HD1 -0.04 0.14 -0.24 -0.04 7.22 7.04 1aivA1 TRP 347 HE1 -0.12 -0.23 -0.06 -0.04 10.20 9.75 1aivA1 TRP 347 HE3 0.27 0.08 -0.18 -0.04 7.59 7.72 1aivA1 TRP 347 HZ2 -0.16 -0.08 -0.34 -0.04 7.44 6.82 1aivA1 TRP 347 HZ3 0.34 0.05 -0.12 -0.04 7.13 7.36 1aivA1 TRP 347 HH2 0.40 0.02 -0.12 -0.04 7.19 7.44 1aivA1 CYS 348 H 0.16 0.31 0.09 -0.55 8.50 8.51 1aivA1 CYS 348 HA 0.12 0.27 0.61 -0.75 4.58 4.83 1aivA1 CYS 348 HB2 0.02 0.01 0.13 -0.04 2.97 3.08 1aivA1 CYS 348 HB3 0.16 0.02 0.28 -0.04 2.97 3.39 1aivA1 ALA 349 H 0.12 0.58 0.29 -0.55 8.40 8.85 1aivA1 ALA 349 HA 0.01 0.10 0.45 -0.75 4.34 4.14 1aivA1 ALA 349 HB3 0.03 -0.03 -0.10 -0.04 1.41 1.28 1aivA1 VAL 350 H -0.02 0.18 -0.01 -0.55 8.24 7.84 1aivA1 VAL 350 HA 0.01 0.14 0.80 -0.75 4.13 4.33 1aivA1 VAL 350 HB -0.01 -0.02 0.21 -0.04 2.12 2.26 1aivA1 VAL 350 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.70 1aivA1 VAL 350 HG23 0.03 0.05 -0.20 -0.04 0.95 0.78 1aivA1 GLY 351 H 0.00 0.16 -0.00 -0.55 8.43 8.05 1aivA1 GLY 351 HA2 -0.01 0.16 0.41 -0.51 4.01 4.07 1aivA1 GLY 351 HA3 -0.01 0.21 0.90 -0.51 4.01 4.61 1aivA1 LYS 352 H -0.01 0.31 0.21 -0.55 8.42 8.38 1aivA1 LYS 352 HA -0.00 0.09 0.53 -0.75 4.32 4.18 1aivA1 LYS 352 HB2 -0.00 0.06 0.14 -0.04 1.87 2.02 1aivA1 LYS 352 HB3 -0.00 0.02 0.12 -0.04 1.79 1.88 1aivA1 LYS 352 HG2 -0.00 -0.00 -0.02 -0.04 1.46 1.39 1aivA1 LYS 352 HG3 -0.00 0.04 0.06 -0.04 1.46 1.52 1aivA1 LYS 352 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.69 1aivA1 LYS 352 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1aivA1 LYS 352 HE2 -0.00 0.00 -0.13 -0.04 2.99 2.82 1aivA1 LYS 352 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.97 1aivA1 ASP 353 H -0.01 0.03 -0.14 -0.55 8.40 7.73 1aivA1 ASP 353 HA -0.00 0.19 0.45 -0.75 4.63 4.51 1aivA1 ASP 353 HB2 -0.01 0.05 -0.04 -0.04 2.71 2.66 1aivA1 ASP 353 HB3 -0.01 0.11 0.03 -0.04 2.70 2.79 1aivA1 GLU 354 H -0.02 -0.05 -0.66 -0.55 8.60 7.32 1aivA1 GLU 354 HA -0.05 0.27 0.61 -0.75 4.29 4.37 1aivA1 GLU 354 HB2 -0.04 0.09 -0.18 -0.04 2.09 1.92 1aivA1 GLU 354 HB3 -0.03 -0.09 -0.18 -0.04 1.99 1.65 1aivA1 GLU 354 HG2 -0.12 0.05 -0.11 -0.04 2.34 2.12 1aivA1 GLU 354 HG3 -0.11 0.12 -0.18 -0.04 2.34 2.13 1aivA1 LYS 355 H -0.01 0.96 0.20 -0.55 8.42 9.01 1aivA1 LYS 355 HA 0.01 0.04 0.39 -0.75 4.32 4.00 1aivA1 LYS 355 HB2 0.01 -0.06 0.10 -0.04 1.87 1.88 1aivA1 LYS 355 HB3 0.00 -0.04 0.20 -0.04 1.79 1.91 1aivA1 LYS 355 HG2 0.01 0.05 -0.55 -0.04 1.46 0.93 1aivA1 LYS 355 HG3 0.02 -0.01 -0.10 -0.04 1.46 1.32 1aivA1 LYS 355 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1aivA1 LYS 355 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1aivA1 LYS 355 HE2 0.01 0.04 -0.04 -0.04 2.99 2.95 1aivA1 LYS 355 HE3 0.00 0.02 -0.08 -0.04 2.99 2.89 1aivA1 SER 356 H -0.00 0.28 -0.12 -0.55 8.46 8.07 1aivA1 SER 356 HA -0.01 0.06 0.38 -0.75 4.49 4.17 1aivA1 SER 356 HB2 0.00 0.03 0.02 -0.04 3.95 3.96 1aivA1 SER 356 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.98 1aivA1 LYS 357 H -0.02 -0.01 -0.97 -0.55 8.42 6.86 1aivA1 LYS 357 HA 0.00 0.04 0.34 -0.75 4.32 3.95 1aivA1 LYS 357 HB2 -0.02 0.18 0.21 -0.04 1.87 2.20 1aivA1 LYS 357 HB3 -0.08 0.13 0.22 -0.04 1.79 2.02 1aivA1 LYS 357 HG2 -0.15 0.01 -0.19 -0.04 1.46 1.09 1aivA1 LYS 357 HG3 0.02 -0.04 0.07 -0.04 1.46 1.48 1aivA1 LYS 357 HD2 -0.07 -0.11 0.06 -0.04 1.69 1.53 1aivA1 LYS 357 HD3 -0.17 -0.07 -0.01 -0.04 1.68 1.39 1aivA1 LYS 357 HE2 -0.26 -0.03 0.02 -0.04 2.99 2.68 1aivA1 LYS 357 HE3 -0.07 0.12 -0.02 -0.04 2.99 2.97 1aivA1 CYS 358 H -0.04 0.58 -0.08 -0.55 8.50 8.41 1aivA1 CYS 358 HA -0.01 0.07 0.31 -0.75 4.58 4.20 1aivA1 CYS 358 HB2 -0.01 -0.07 0.08 -0.04 2.97 2.92 1aivA1 CYS 358 HB3 0.04 0.09 0.15 -0.04 2.97 3.21 1aivA1 ASP 359 H -0.01 0.38 -0.28 -0.55 8.40 7.94 1aivA1 ASP 359 HA 0.01 0.02 0.46 -0.75 4.63 4.37 1aivA1 ASP 359 HB2 -0.01 -0.01 0.18 -0.04 2.71 2.83 1aivA1 ASP 359 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.62 1aivA1 ARG 360 H -0.08 0.89 -0.08 -0.55 8.46 8.63 1aivA1 ARG 360 HA -0.16 -0.06 0.29 -0.75 4.34 3.66 1aivA1 ARG 360 HB2 -0.34 0.34 0.19 -0.04 1.90 2.04 1aivA1 ARG 360 HB3 -0.93 -0.06 0.07 -0.04 1.80 0.84 1aivA1 ARG 360 HG2 -0.03 0.22 -0.00 -0.04 1.67 1.81 1aivA1 ARG 360 HG3 0.12 -0.10 0.00 -0.04 1.67 1.65 1aivA1 ARG 360 HD2 0.09 0.02 0.04 -0.04 3.22 3.33 1aivA1 ARG 360 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 1aivA1 TRP 361 H 0.00 0.14 -1.14 -0.55 7.97 6.44 1aivA1 TRP 361 HA -0.53 0.09 0.59 -0.75 4.62 4.01 1aivA1 TRP 361 HB2 -0.26 0.06 0.03 -0.04 3.23 3.02 1aivA1 TRP 361 HB3 -0.19 0.13 -0.03 -0.04 3.23 3.09 1aivA1 TRP 361 HD1 -0.73 -0.03 -0.03 -0.04 7.22 6.39 1aivA1 TRP 361 HE1 -0.51 0.06 -0.00 -0.04 10.20 9.71 1aivA1 TRP 361 HE3 -0.04 0.06 -0.10 -0.04 7.59 7.48 1aivA1 TRP 361 HZ2 -0.01 0.01 -0.10 -0.04 7.44 7.29 1aivA1 TRP 361 HZ3 0.19 -0.05 -0.14 -0.04 7.13 7.08 1aivA1 TRP 361 HH2 0.08 -0.06 -0.12 -0.04 7.19 7.05 1aivA1 SER 362 H 0.05 0.40 0.10 -0.55 8.46 8.46 1aivA1 SER 362 HA -0.12 0.07 0.28 -0.75 4.49 3.97 1aivA1 SER 362 HB2 -0.02 0.01 0.09 -0.04 3.95 3.98 1aivA1 SER 362 HB3 -0.02 -0.09 0.09 -0.04 3.93 3.87 1aivA1 VAL 363 H -0.10 0.22 -0.70 -0.55 8.24 7.11 1aivA1 VAL 363 HA -0.06 0.09 0.69 -0.75 4.13 4.09 1aivA1 VAL 363 HB -0.07 0.07 0.07 -0.04 2.12 2.15 1aivA1 VAL 363 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.82 1aivA1 VAL 363 HG23 -0.04 0.01 -0.05 -0.04 0.95 0.83 1aivA1 VAL 364 H -0.16 0.23 0.01 -0.55 8.24 7.77 1aivA1 VAL 364 HA -0.06 0.04 0.45 -0.75 4.13 3.80 1aivA1 VAL 364 HB 0.03 -0.04 0.20 -0.04 2.12 2.28 1aivA1 VAL 364 HG13 0.04 -0.01 0.05 -0.04 0.97 1.00 1aivA1 VAL 364 HG23 -0.53 0.02 0.08 -0.04 0.95 0.48 1aivA1 SER 365 H -0.21 0.09 -0.97 -0.55 8.46 6.82 1aivA1 SER 365 HA -0.34 0.17 0.67 -0.75 4.49 4.24 1aivA1 SER 365 HB2 -0.63 -0.08 -0.00 -0.04 3.95 3.19 1aivA1 SER 365 HB3 -0.89 0.16 -0.35 -0.04 3.93 2.81 1aivA1 ASN 366 H -0.13 0.37 -0.02 -0.55 8.53 8.21 1aivA1 ASN 366 HA -0.07 0.12 0.37 -0.75 4.76 4.43 1aivA1 ASN 366 HB2 -0.06 -0.02 -0.08 -0.04 2.88 2.68 1aivA1 ASN 366 HB3 -0.04 -0.01 0.19 -0.04 2.79 2.89 1aivA1 ASN 366 HD21 -0.03 -0.02 0.12 -0.04 7.03 7.06 1aivA1 ASN 366 HD22 -0.05 -0.03 0.18 -0.04 7.74 7.81 1aivA1 GLY 367 H -0.11 0.11 -0.45 -0.55 8.43 7.44 1aivA1 GLY 367 HA2 -0.06 -0.02 0.25 -0.51 4.01 3.68 1aivA1 GLY 367 HA3 -0.05 0.15 0.75 -0.51 4.01 4.35 1aivA1 ASP 368 H -0.12 0.78 -0.06 -0.55 8.40 8.46 1aivA1 ASP 368 HA -0.07 -0.04 0.41 -0.75 4.63 4.18 1aivA1 ASP 368 HB2 -0.22 -0.01 0.06 -0.04 2.71 2.49 1aivA1 ASP 368 HB3 -0.11 -0.09 0.09 -0.04 2.70 2.55 1aivA1 VAL 369 H -0.18 0.03 -0.52 -0.55 8.24 7.02 1aivA1 VAL 369 HA -0.02 0.23 0.58 -0.75 4.13 4.17 1aivA1 VAL 369 HB -0.32 -0.02 -0.06 -0.04 2.12 1.69 1aivA1 VAL 369 HG13 0.33 -0.00 -0.18 -0.04 0.97 1.07 1aivA1 VAL 369 HG23 -0.82 0.02 -0.31 -0.04 0.95 -0.21 1aivA1 GLU 370 H 0.04 0.92 0.44 -0.55 8.60 9.45 1aivA1 GLU 370 HA 0.03 0.12 0.59 -0.75 4.29 4.27 1aivA1 GLU 370 HB2 0.03 0.04 0.05 -0.04 2.09 2.17 1aivA1 GLU 370 HB3 0.03 -0.19 0.20 -0.04 1.99 1.99 1aivA1 GLU 370 HG2 -0.01 -0.07 -0.00 -0.04 2.34 2.22 1aivA1 GLU 370 HG3 -0.01 0.18 -0.07 -0.04 2.34 2.39 1aivA1 CYS 371 H 0.05 0.27 0.18 -0.55 8.50 8.46 1aivA1 CYS 371 HA 0.14 0.02 0.75 -0.75 4.58 4.73 1aivA1 CYS 371 HB2 0.05 -0.01 -0.08 -0.04 2.97 2.89 1aivA1 CYS 371 HB3 0.08 -0.10 -0.02 -0.04 2.97 2.88 1aivA1 THR 372 H 0.10 0.46 0.17 -0.55 8.28 8.45 1aivA1 THR 372 HA 0.03 0.10 0.64 -0.75 4.39 4.41 1aivA1 THR 372 HB 0.03 -0.07 0.02 -0.04 4.32 4.26 1aivA1 THR 372 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1aivA1 VAL 373 H 0.03 0.14 0.11 -0.55 8.24 7.96 1aivA1 VAL 373 HA 0.04 0.10 0.80 -0.75 4.13 4.32 1aivA1 VAL 373 HB 0.02 -0.04 0.08 -0.04 2.12 2.13 1aivA1 VAL 373 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1aivA1 VAL 373 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 1aivA1 VAL 374 H 0.02 0.09 0.09 -0.55 8.24 7.89 1aivA1 VAL 374 HA 0.01 0.20 0.76 -0.75 4.13 4.34 1aivA1 VAL 374 HB 0.01 -0.16 0.11 -0.04 2.12 2.04 1aivA1 VAL 374 HG13 0.02 0.06 -0.30 -0.04 0.97 0.71 1aivA1 VAL 374 HG23 0.02 0.05 -0.14 -0.04 0.95 0.83 1aivA1 ASP 375 H 0.00 0.12 0.13 -0.55 8.40 8.11 1aivA1 ASP 375 HA 0.00 0.14 0.74 -0.75 4.63 4.76 1aivA1 ASP 375 HB2 0.00 0.02 0.16 -0.04 2.71 2.84 1aivA1 ASP 375 HB3 -0.00 0.01 0.03 -0.04 2.70 2.70 1aivA1 GLU 376 H 0.00 0.11 0.17 -0.55 8.60 8.34 1aivA1 GLU 376 HA -0.00 0.21 0.73 -0.75 4.29 4.48 1aivA1 GLU 376 HB2 0.00 0.01 0.18 -0.04 2.09 2.25 1aivA1 GLU 376 HB3 0.00 -0.12 0.09 -0.04 1.99 1.92 1aivA1 GLU 376 HG2 -0.00 0.03 -0.00 -0.04 2.34 2.33 1aivA1 GLU 376 HG3 -0.00 0.07 0.04 -0.04 2.34 2.41 1aivA1 THR 377 H 0.00 0.28 0.14 -0.55 8.28 8.15 1aivA1 THR 377 HA 0.01 0.13 0.38 -0.75 4.39 4.16 1aivA1 THR 377 HB 0.00 -0.00 0.02 -0.04 4.32 4.30 1aivA1 THR 377 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 1aivA1 LYS 378 H 0.00 0.01 -0.62 -0.55 8.42 7.26 1aivA1 LYS 378 HA 0.00 0.16 0.61 -0.75 4.32 4.33 1aivA1 LYS 378 HB2 0.00 0.03 0.04 -0.04 1.87 1.90 1aivA1 LYS 378 HB3 0.01 0.04 0.01 -0.04 1.79 1.81 1aivA1 LYS 378 HG2 0.01 0.07 -0.00 -0.04 1.46 1.49 1aivA1 LYS 378 HG3 0.00 -0.19 -0.03 -0.04 1.46 1.20 1aivA1 LYS 378 HD2 0.00 0.05 -0.02 -0.04 1.69 1.68 1aivA1 LYS 378 HD3 0.00 0.03 -0.21 -0.04 1.68 1.47 1aivA1 LYS 378 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1aivA1 LYS 378 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1aivA1 ASP 379 H 0.00 0.59 -0.26 -0.55 8.40 8.18 1aivA1 ASP 379 HA -0.01 0.08 0.39 -0.75 4.63 4.34 1aivA1 ASP 379 HB2 0.00 0.10 0.12 -0.04 2.71 2.89 1aivA1 ASP 379 HB3 -0.00 0.08 -0.02 -0.04 2.70 2.72 1aivA1 CYS 380 H 0.00 0.17 -0.38 -0.55 8.50 7.74 1aivA1 CYS 380 HA -0.01 0.06 0.24 -0.75 4.58 4.12 1aivA1 CYS 380 HB2 0.01 0.11 0.06 -0.04 2.97 3.11 1aivA1 CYS 380 HB3 0.00 0.05 -0.09 -0.04 2.97 2.90 1aivA1 ILE 381 H -0.02 0.13 -0.37 -0.55 8.25 7.45 1aivA1 ILE 381 HA -0.06 0.07 0.18 -0.75 4.18 3.62 1aivA1 ILE 381 HB -0.02 0.06 -0.02 -0.04 1.89 1.87 1aivA1 ILE 381 HG12 -0.03 0.03 -0.05 -0.04 1.49 1.40 1aivA1 ILE 381 HG13 -0.01 -0.07 0.03 -0.04 1.21 1.11 1aivA1 ILE 381 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.72 1aivA1 ILE 381 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 1aivA1 ILE 382 H -0.04 0.25 -0.30 -0.55 8.25 7.61 1aivA1 ILE 382 HA -0.06 0.15 0.52 -0.75 4.18 4.03 1aivA1 ILE 382 HB -0.03 0.05 0.09 -0.04 1.89 1.96 1aivA1 ILE 382 HG12 -0.01 -0.02 -0.03 -0.04 1.49 1.38 1aivA1 ILE 382 HG13 -0.02 0.03 -0.09 -0.04 1.21 1.08 1aivA1 ILE 382 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.71 1aivA1 ILE 382 HD13 -0.01 -0.08 0.01 -0.04 0.88 0.75 1aivA1 LYS 383 H -0.05 0.55 -0.04 -0.55 8.42 8.33 1aivA1 LYS 383 HA -0.08 0.07 0.29 -0.75 4.32 3.86 1aivA1 LYS 383 HB2 -0.04 0.04 0.03 -0.04 1.87 1.86 1aivA1 LYS 383 HB3 -0.05 -0.02 -0.14 -0.04 1.79 1.54 1aivA1 LYS 383 HG2 -0.03 0.08 0.00 -0.04 1.46 1.48 1aivA1 LYS 383 HG3 -0.02 -0.03 -0.13 -0.04 1.46 1.24 1aivA1 LYS 383 HD2 -0.02 0.03 -0.07 -0.04 1.69 1.59 1aivA1 LYS 383 HD3 -0.04 0.00 -0.04 -0.04 1.68 1.56 1aivA1 LYS 383 HE2 -0.03 0.06 -0.06 -0.04 2.99 2.92 1aivA1 LYS 383 HE3 -0.04 -0.05 -0.17 -0.04 2.99 2.69 1aivA1 ILE 384 H -0.10 0.52 -0.18 -0.55 8.25 7.95 1aivA1 ILE 384 HA -0.15 0.41 0.16 -0.75 4.18 3.85 1aivA1 ILE 384 HB -0.13 -0.02 -0.14 -0.04 1.89 1.55 1aivA1 ILE 384 HG12 -0.15 -0.19 -0.46 -0.04 1.49 0.65 1aivA1 ILE 384 HG13 -0.10 0.22 -0.05 -0.04 1.21 1.24 1aivA1 ILE 384 HG23 -0.17 -0.00 -0.32 -0.04 0.93 0.40 1aivA1 ILE 384 HD13 -0.13 0.02 -0.39 -0.04 0.88 0.34 1aivA1 MET 385 H -0.14 0.27 -0.31 -0.55 8.47 7.74 1aivA1 MET 385 HA -0.26 0.03 0.35 -0.75 4.52 3.89 1aivA1 MET 385 HB2 -0.14 0.00 0.07 -0.04 2.15 2.04 1aivA1 MET 385 HB3 -0.13 -0.01 0.05 -0.04 2.03 1.89 1aivA1 MET 385 HG2 -0.10 0.06 0.24 -0.04 2.63 2.79 1aivA1 MET 385 HG3 -0.13 0.05 -0.25 -0.04 2.56 2.19 1aivA1 MET 385 HE3 -0.06 -0.07 -0.19 -0.04 2.10 1.75 1aivA1 LYS 386 H -0.19 0.17 -0.81 -0.55 8.42 7.03 1aivA1 LYS 386 HA -0.27 0.10 0.62 -0.75 4.32 4.01 1aivA1 LYS 386 HB2 -0.13 0.00 0.14 -0.04 1.87 1.84 1aivA1 LYS 386 HB3 -0.14 -0.08 0.09 -0.04 1.79 1.62 1aivA1 LYS 386 HG2 -0.16 0.01 -0.09 -0.04 1.46 1.19 1aivA1 LYS 386 HG3 -0.11 0.06 -0.13 -0.04 1.46 1.24 1aivA1 LYS 386 HD2 -0.06 -0.07 -0.15 -0.04 1.69 1.36 1aivA1 LYS 386 HD3 -0.09 0.01 -0.05 -0.04 1.68 1.51 1aivA1 LYS 386 HE2 -0.04 -0.04 -0.12 -0.04 2.99 2.75 1aivA1 LYS 386 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 1aivA1 GLY 387 H -0.33 0.56 -0.39 -0.55 8.43 7.72 1aivA1 GLY 387 HA2 -0.27 0.05 0.33 -0.51 4.01 3.60 1aivA1 GLY 387 HA3 -0.20 0.06 0.52 -0.51 4.01 3.88 1aivA1 GLU 388 H -0.12 0.10 -0.63 -0.55 8.60 7.40 1aivA1 GLU 388 HA -0.04 0.08 0.31 -0.75 4.29 3.89 1aivA1 GLU 388 HB2 -0.06 -0.17 -0.02 -0.04 2.09 1.80 1aivA1 GLU 388 HB3 -0.03 -0.05 -0.03 -0.04 1.99 1.84 1aivA1 GLU 388 HG2 -0.03 0.10 -0.06 -0.04 2.34 2.30 1aivA1 GLU 388 HG3 -0.08 0.04 -0.07 -0.04 2.34 2.19 1aivA1 ALA 389 H -0.10 0.26 -0.85 -0.55 8.40 7.17 1aivA1 ALA 389 HA -0.06 0.15 0.60 -0.75 4.34 4.28 1aivA1 ALA 389 HB3 -0.07 -0.05 -0.15 -0.04 1.41 1.09 1aivA1 ASP 390 H -0.16 -0.05 -0.06 -0.55 8.40 7.59 1aivA1 ASP 390 HA -0.16 0.30 0.98 -0.75 4.63 5.00 1aivA1 ASP 390 HB2 -0.16 -0.07 0.01 -0.04 2.71 2.45 1aivA1 ASP 390 HB3 -0.20 -0.01 0.00 -0.04 2.70 2.45 1aivA1 ALA 391 H -0.57 0.03 0.16 -0.55 8.40 7.47 1aivA1 ALA 391 HA -0.38 0.31 0.84 -0.75 4.34 4.35 1aivA1 ALA 391 HB3 -1.11 -0.00 -0.00 -0.04 1.41 0.25 1aivA1 VAL 392 H -0.27 0.28 0.15 -0.55 8.24 7.85 1aivA1 VAL 392 HA 0.74 0.05 0.39 -0.75 4.13 4.55 1aivA1 VAL 392 HB 0.01 0.17 0.05 -0.04 2.12 2.32 1aivA1 VAL 392 HG13 -0.03 0.03 -0.17 -0.04 0.97 0.75 1aivA1 VAL 392 HG23 0.11 -0.01 -0.10 -0.04 0.95 0.91 1aivA1 ALA 393 H 0.24 0.23 0.10 -0.55 8.40 8.42 1aivA1 ALA 393 HA 0.15 0.38 0.93 -0.75 4.34 5.05 1aivA1 ALA 393 HB3 -0.26 0.01 0.00 -0.04 1.41 1.12 1aivA1 LEU 394 H 0.05 0.44 0.20 -0.55 8.37 8.52 1aivA1 LEU 394 HA -0.07 0.23 1.05 -0.75 4.35 4.81 1aivA1 LEU 394 HB2 -0.03 -0.13 0.08 -0.04 1.64 1.52 1aivA1 LEU 394 HB3 -0.00 0.04 -0.08 -0.04 1.64 1.56 1aivA1 LEU 394 HG 0.01 0.03 -0.10 -0.04 1.64 1.55 1aivA1 LEU 394 HD13 0.00 -0.03 -0.31 -0.04 0.93 0.56 1aivA1 LEU 394 HD23 -0.00 0.00 -0.17 -0.04 0.89 0.67 1aivA1 ASP 395 H -0.13 0.08 0.12 -0.55 8.40 7.92 1aivA1 ASP 395 HA -0.45 0.15 0.49 -0.75 4.63 4.05 1aivA1 ASP 395 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.78 1aivA1 ASP 395 HB3 -0.09 0.07 0.13 -0.04 2.70 2.76 1aivA1 GLY 396 H 0.10 0.10 0.11 -0.55 8.43 8.19 1aivA1 GLY 396 HA2 0.14 0.20 0.20 -0.51 4.01 4.04 1aivA1 GLY 396 HA3 0.19 0.07 0.32 -0.51 4.01 4.07 1aivA1 GLY 397 H 0.16 0.07 -0.02 -0.55 8.43 8.10 1aivA1 GLY 397 HA2 0.21 0.14 0.37 -0.51 4.01 4.21 1aivA1 GLY 397 HA3 0.12 0.09 0.28 -0.51 4.01 3.99 1aivA1 LEU 398 H 0.08 0.08 -0.25 -0.55 8.37 7.73 1aivA1 LEU 398 HA 0.07 0.03 0.32 -0.75 4.35 4.02 1aivA1 LEU 398 HB2 0.02 0.08 -0.02 -0.04 1.64 1.68 1aivA1 LEU 398 HB3 0.02 0.04 -0.07 -0.04 1.64 1.59 1aivA1 LEU 398 HG 0.03 -0.01 -0.02 -0.04 1.64 1.60 1aivA1 LEU 398 HD13 0.00 -0.02 0.00 -0.04 0.93 0.88 1aivA1 LEU 398 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1aivA1 VAL 399 H 0.12 0.37 -0.59 -0.55 8.24 7.59 1aivA1 VAL 399 HA 0.00 0.00 0.27 -0.75 4.13 3.65 1aivA1 VAL 399 HB 0.22 0.28 0.05 -0.04 2.12 2.63 1aivA1 VAL 399 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.84 1aivA1 VAL 399 HG23 0.11 0.08 -0.15 -0.04 0.95 0.94 1aivA1 TYR 400 H 0.30 0.38 -0.21 -0.55 8.29 8.20 1aivA1 TYR 400 HA 0.35 0.02 0.34 -0.75 4.56 4.51 1aivA1 TYR 400 HB2 0.23 -0.02 0.05 -0.04 3.06 3.27 1aivA1 TYR 400 HB3 0.12 0.16 0.19 -0.04 2.98 3.41 1aivA1 TYR 400 HD2 0.18 -0.06 -0.17 -0.04 7.15 7.06 1aivA1 TYR 400 HE2 -0.14 0.01 -0.09 -0.04 6.85 6.59 1aivA1 THR 401 H 0.33 0.29 -0.05 -0.55 8.28 8.30 1aivA1 THR 401 HA 0.16 0.07 0.31 -0.75 4.39 4.17 1aivA1 THR 401 HB 0.09 0.04 0.06 -0.04 4.32 4.46 1aivA1 THR 401 HG23 0.04 -0.01 -0.22 -0.04 1.22 0.99 1aivA1 ALA 402 H -0.03 0.42 -0.43 -0.55 8.40 7.81 1aivA1 ALA 402 HA -0.11 -0.02 0.30 -0.75 4.34 3.76 1aivA1 ALA 402 HB3 -0.11 0.04 0.01 -0.04 1.41 1.31 1aivA1 GLY 403 H -0.43 0.56 -0.02 -0.55 8.43 7.99 1aivA1 GLY 403 HA2 -0.66 0.43 0.41 -0.51 4.01 3.68 1aivA1 GLY 403 HA3 -2.18 -0.11 0.39 -0.51 4.01 1.60 1aivA1 VAL 404 H -0.46 0.38 -0.51 -0.55 8.24 7.10 1aivA1 VAL 404 HA -0.09 0.01 0.49 -0.75 4.13 3.79 1aivA1 VAL 404 HB -0.07 0.11 0.09 -0.04 2.12 2.21 1aivA1 VAL 404 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 1aivA1 VAL 404 HG23 -0.29 0.08 -0.07 -0.04 0.95 0.63 1aivA1 CYS 405 H -0.18 0.57 0.03 -0.55 8.50 8.37 1aivA1 CYS 405 HA -0.06 -0.00 0.49 -0.75 4.58 4.25 1aivA1 CYS 405 HB2 -0.11 0.05 0.15 -0.04 2.97 3.02 1aivA1 CYS 405 HB3 -0.07 -0.06 0.08 -0.04 2.97 2.88 1aivA1 GLY 406 H -0.20 0.25 -0.43 -0.55 8.43 7.50 1aivA1 GLY 406 HA2 -0.08 0.03 0.26 -0.51 4.01 3.70 1aivA1 GLY 406 HA3 -0.07 0.16 0.87 -0.51 4.01 4.46 1aivA1 LEU 407 H -0.17 0.23 -0.17 -0.55 8.37 7.71 1aivA1 LEU 407 HA -0.11 0.28 0.85 -0.75 4.35 4.62 1aivA1 LEU 407 HB2 -0.13 -0.12 -0.13 -0.04 1.64 1.21 1aivA1 LEU 407 HB3 -0.12 -0.02 -0.20 -0.04 1.64 1.26 1aivA1 LEU 407 HG -0.12 0.05 -0.31 -0.04 1.64 1.22 1aivA1 LEU 407 HD13 -0.11 -0.04 -0.28 -0.04 0.93 0.46 1aivA1 LEU 407 HD23 -0.12 -0.03 -0.22 -0.04 0.89 0.48 1aivA1 VAL 408 H -0.11 0.73 0.30 -0.55 8.24 8.61 1aivA1 VAL 408 HA -0.14 0.11 0.76 -0.75 4.13 4.11 1aivA1 VAL 408 HB -0.05 0.01 0.01 -0.04 2.12 2.04 1aivA1 VAL 408 HG13 -0.01 -0.01 -0.27 -0.04 0.97 0.64 1aivA1 VAL 408 HG23 -0.05 0.02 -0.15 -0.04 0.95 0.73 1aivA1 PRO 409 HA -0.18 0.10 0.26 -0.51 4.44 4.11 1aivA1 PRO 409 HB2 -0.53 0.03 -0.14 -0.04 2.28 1.60 1aivA1 PRO 409 HB3 -0.91 0.02 -0.06 -0.04 2.02 1.03 1aivA1 PRO 409 HG2 -0.24 0.04 -0.03 -0.04 2.03 1.76 1aivA1 PRO 409 HG3 -0.89 0.04 -0.04 -0.04 2.03 1.10 1aivA1 PRO 409 HD2 -0.11 0.06 0.17 -0.04 3.68 3.75 1aivA1 PRO 409 HD3 -0.28 0.14 0.08 -0.04 3.65 3.55 1aivA1 VAL 410 H -0.02 0.22 0.27 -0.55 8.24 8.16 1aivA1 VAL 410 HA -0.00 0.18 0.91 -0.75 4.13 4.46 1aivA1 VAL 410 HB -0.03 0.04 -0.16 -0.04 2.12 1.93 1aivA1 VAL 410 HG13 0.02 0.11 -0.07 -0.04 0.97 0.98 1aivA1 VAL 410 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 1aivA1 MET 411 H 0.10 -0.04 0.14 -0.55 8.47 8.12 1aivA1 MET 411 HA 0.21 0.13 0.73 -0.75 4.52 4.84 1aivA1 MET 411 HB2 0.20 -0.13 0.06 -0.04 2.15 2.24 1aivA1 MET 411 HB3 0.25 0.31 0.04 -0.04 2.03 2.59 1aivA1 MET 411 HG2 0.16 0.02 0.12 -0.04 2.63 2.88 1aivA1 MET 411 HG3 0.11 -0.05 -0.37 -0.04 2.56 2.20 1aivA1 MET 411 HE3 0.17 0.01 -0.27 -0.04 2.10 1.97 1aivA1 ALA 412 H 0.33 0.16 0.03 -0.55 8.40 8.37 1aivA1 ALA 412 HA 0.28 -0.04 0.69 -0.75 4.34 4.52 1aivA1 ALA 412 HB3 0.36 0.02 0.05 -0.04 1.41 1.80 1aivA1 GLU 413 H 0.25 0.07 -0.09 -0.55 8.60 8.28 1aivA1 GLU 413 HA 0.13 0.21 0.41 -0.75 4.29 4.29 1aivA1 GLU 413 HB2 0.29 -0.12 -0.01 -0.04 2.09 2.20 1aivA1 GLU 413 HB3 0.31 -0.02 0.05 -0.04 1.99 2.29 1aivA1 GLU 413 HG2 0.41 0.13 -0.03 -0.04 2.34 2.80 1aivA1 GLU 413 HG3 0.40 -0.03 -0.08 -0.04 2.34 2.59 1aivA1 ARG 414 H 0.00 0.27 0.18 -0.55 8.46 8.36 1aivA1 ARG 414 HA -0.13 0.14 0.69 -0.75 4.34 4.29 1aivA1 ARG 414 HB2 -0.39 0.24 -0.16 -0.04 1.90 1.54 1aivA1 ARG 414 HB3 -0.18 -0.19 0.09 -0.04 1.80 1.48 1aivA1 ARG 414 HG2 -0.10 -0.29 -0.17 -0.04 1.67 1.08 1aivA1 ARG 414 HG3 -0.09 -0.10 -0.03 -0.04 1.67 1.41 1aivA1 ARG 414 HD2 -0.34 -0.04 0.02 -0.04 3.22 2.82 1aivA1 ARG 414 HD3 -0.10 0.11 -0.13 -0.04 3.22 3.07 1aivA1 TYR 415 H 0.03 0.20 0.09 -0.55 8.29 8.07 1aivA1 TYR 415 HA -0.15 0.32 0.82 -0.75 4.56 4.80 1aivA1 TYR 415 HB2 -0.05 -0.02 0.09 -0.04 3.06 3.03 1aivA1 TYR 415 HB3 -0.11 0.02 0.20 -0.04 2.98 3.06 1aivA1 TYR 415 HD2 -0.17 -0.14 -0.41 -0.04 7.15 6.39 1aivA1 TYR 415 HE2 -0.11 -0.05 -0.04 -0.04 6.85 6.62 1aivA1 ASP 416 H -0.00 -0.04 -0.18 -0.55 8.40 7.63 1aivA1 ASP 416 HA 0.01 0.26 0.96 -0.75 4.63 5.10 1aivA1 ASP 416 HB2 -0.01 0.04 0.04 -0.04 2.71 2.75 1aivA1 ASP 416 HB3 0.01 0.06 -0.03 -0.04 2.70 2.69 1aivA1 ASP 417 H -0.03 0.06 -0.01 -0.55 8.40 7.86 1aivA1 ASP 417 HA -0.04 0.02 0.21 -0.75 4.63 4.07 1aivA1 ASP 417 HB2 -0.02 0.52 0.46 -0.04 2.71 3.63 1aivA1 ASP 417 HB3 -0.01 -0.04 -0.14 -0.04 2.70 2.47 1aivA1 GLU 418 H -0.02 0.24 0.02 -0.55 8.60 8.29 1aivA1 GLU 418 HA -0.01 0.03 0.21 -0.75 4.29 3.76 1aivA1 GLU 418 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 1aivA1 GLU 418 HB3 0.02 0.07 -0.05 -0.04 1.99 1.99 1aivA1 GLU 418 HG2 0.01 0.04 -0.32 -0.04 2.34 2.02 1aivA1 GLU 418 HG3 0.03 0.04 0.00 -0.04 2.34 2.37 1aivA1 SER 419 H -0.00 0.02 -0.70 -0.55 8.46 7.23 1aivA1 SER 419 HA 0.02 0.07 0.28 -0.75 4.49 4.11 1aivA1 SER 419 HB2 0.01 0.05 0.12 -0.04 3.95 4.08 1aivA1 SER 419 HB3 0.00 -0.02 0.02 -0.04 3.93 3.90 1aivA1 GLN 420 H 0.02 0.17 -1.62 -0.55 8.47 6.49 1aivA1 GLN 420 HA 0.04 0.03 0.33 -0.75 4.36 4.02 1aivA1 GLN 420 HB2 0.02 0.10 -0.16 -0.04 2.15 2.06 1aivA1 GLN 420 HB3 0.01 -0.04 0.02 -0.04 2.02 1.96 1aivA1 GLN 420 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 1aivA1 GLN 420 HG3 0.05 0.06 0.02 -0.04 2.39 2.48 1aivA1 GLN 420 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.89 1aivA1 GLN 420 HE22 0.03 0.04 0.01 -0.04 7.69 7.72 1aivA1 CYS 421 H 0.07 0.16 0.02 -0.55 8.50 8.20 1aivA1 CYS 421 HA 0.14 0.25 0.94 -0.75 4.58 5.16 1aivA1 CYS 421 HB2 -0.01 -0.09 -0.03 -0.04 2.97 2.79 1aivA1 CYS 421 HB3 0.07 0.06 0.27 -0.04 2.97 3.32 1aivA1 SER 422 H 0.11 0.15 0.15 -0.55 8.46 8.32 1aivA1 SER 422 HA 0.13 0.12 0.60 -0.75 4.49 4.59 1aivA1 SER 422 HB2 0.06 0.01 0.25 -0.04 3.95 4.23 1aivA1 SER 422 HB3 0.06 0.06 0.14 -0.04 3.93 4.15 1aivA1 LYS 423 H 0.10 0.72 0.32 -0.55 8.42 9.01 1aivA1 LYS 423 HA 0.03 0.07 0.34 -0.75 4.32 4.00 1aivA1 LYS 423 HB2 0.03 -0.05 0.12 -0.04 1.87 1.93 1aivA1 LYS 423 HB3 0.05 0.15 -0.23 -0.04 1.79 1.72 1aivA1 LYS 423 HG2 0.05 -0.32 -0.37 -0.04 1.46 0.78 1aivA1 LYS 423 HG3 0.05 0.05 -0.16 -0.04 1.46 1.36 1aivA1 LYS 423 HD2 0.10 -0.19 -0.52 -0.04 1.69 1.05 1aivA1 LYS 423 HD3 0.15 0.28 -0.34 -0.04 1.68 1.73 1aivA1 LYS 423 HE2 0.09 -0.00 -0.24 -0.04 2.99 2.80 1aivA1 LYS 423 HE3 0.22 0.18 -0.38 -0.04 2.99 2.97 1aivA1 THR 424 H 0.01 0.15 0.10 -0.55 8.28 7.99 1aivA1 THR 424 HA -0.04 0.26 0.81 -0.75 4.39 4.66 1aivA1 THR 424 HB -0.02 0.02 0.05 -0.04 4.32 4.33 1aivA1 THR 424 HG23 -0.05 0.01 0.07 -0.04 1.22 1.21 1aivA1 ASP 425 H 0.02 0.03 -0.13 -0.55 8.40 7.78 1aivA1 ASP 425 HA 0.01 0.10 0.33 -0.75 4.63 4.32 1aivA1 ASP 425 HB2 0.02 0.03 0.02 -0.04 2.71 2.74 1aivA1 ASP 425 HB3 0.01 0.05 0.02 -0.04 2.70 2.73 1aivA1 GLU 426 H 0.04 0.13 -0.22 -0.55 8.60 8.01 1aivA1 GLU 426 HA 0.01 0.14 0.71 -0.75 4.29 4.40 1aivA1 GLU 426 HB2 0.01 0.01 -0.14 -0.04 2.09 1.94 1aivA1 GLU 426 HB3 0.03 -0.04 0.07 -0.04 1.99 2.01 1aivA1 GLU 426 HG2 0.01 0.17 -0.16 -0.04 2.34 2.33 1aivA1 GLU 426 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.24 1aivA1 ARG 427 H 0.02 0.16 -0.15 -0.55 8.46 7.93 1aivA1 ARG 427 HA 0.13 0.06 0.29 -0.75 4.34 4.06 1aivA1 ARG 427 HB2 -0.01 0.01 0.03 -0.04 1.90 1.89 1aivA1 ARG 427 HB3 0.00 0.01 0.14 -0.04 1.80 1.91 1aivA1 ARG 427 HG2 0.01 -0.03 0.00 -0.04 1.67 1.61 1aivA1 ARG 427 HG3 0.12 0.01 -0.21 -0.04 1.67 1.55 1aivA1 ARG 427 HD2 -0.08 -0.11 -0.03 -0.04 3.22 2.96 1aivA1 ARG 427 HD3 -0.16 0.05 -0.05 -0.04 3.22 3.02 1aivA1 PRO 428 HA -0.01 0.05 0.32 -0.51 4.44 4.29 1aivA1 PRO 428 HB2 -0.10 0.01 -0.09 -0.04 2.28 2.06 1aivA1 PRO 428 HB3 -0.14 0.02 0.07 -0.04 2.02 1.93 1aivA1 PRO 428 HG2 -0.09 0.06 0.02 -0.04 2.03 1.98 1aivA1 PRO 428 HG3 -0.06 0.03 0.04 -0.04 2.03 2.00 1aivA1 PRO 428 HD2 -0.03 0.09 0.03 -0.04 3.68 3.74 1aivA1 PRO 428 HD3 -0.01 0.05 0.15 -0.04 3.65 3.80 1aivA1 ALA 429 H -0.12 0.14 0.17 -0.55 8.40 8.05 1aivA1 ALA 429 HA -0.05 0.18 0.92 -0.75 4.34 4.64 1aivA1 ALA 429 HB3 -0.07 0.01 0.02 -0.04 1.41 1.33 1aivA1 SER 430 H -0.05 0.18 0.08 -0.55 8.46 8.13 1aivA1 SER 430 HA -0.30 0.12 0.03 -0.75 4.49 3.59 1aivA1 SER 430 HB2 0.05 -0.02 0.13 -0.04 3.95 4.07 1aivA1 SER 430 HB3 -0.00 0.06 0.11 -0.04 3.93 4.06 1aivA1 TYR 431 H 0.03 0.26 -0.03 -0.55 8.29 8.00 1aivA1 TYR 431 HA -0.01 -0.10 0.53 -0.75 4.56 4.23 1aivA1 TYR 431 HB2 0.12 -0.10 0.12 -0.04 3.06 3.16 1aivA1 TYR 431 HB3 -0.01 -0.00 0.14 -0.04 2.98 3.06 1aivA1 TYR 431 HD2 -0.03 -0.00 -0.08 -0.04 7.15 7.00 1aivA1 TYR 431 HE2 0.10 -0.07 -0.00 -0.04 6.85 6.83 1aivA1 PHE 432 H 0.31 0.00 0.36 -0.55 8.34 8.46 1aivA1 PHE 432 HA 0.00 0.23 1.11 -0.75 4.62 5.21 1aivA1 PHE 432 HB2 0.13 -0.16 0.12 -0.04 3.15 3.20 1aivA1 PHE 432 HB3 0.07 0.05 0.03 -0.04 3.06 3.16 1aivA1 PHE 432 HD2 -0.08 -0.06 -0.03 -0.04 7.28 7.06 1aivA1 PHE 432 HE2 -0.07 -0.02 -0.04 -0.04 7.38 7.21 1aivA1 PHE 432 HZ -0.08 -0.00 -0.06 -0.04 7.32 7.14 1aivA1 ALA 433 H 0.24 0.52 0.38 -0.55 8.40 8.99 1aivA1 ALA 433 HA 0.18 0.11 0.79 -0.75 4.34 4.67 1aivA1 ALA 433 HB3 0.10 -0.02 0.10 -0.04 1.41 1.55 1aivA1 VAL 434 H 0.13 0.81 0.34 -0.55 8.24 8.97 1aivA1 VAL 434 HA 0.08 0.12 1.16 -0.75 4.13 4.73 1aivA1 VAL 434 HB 0.06 0.03 0.01 -0.04 2.12 2.18 1aivA1 VAL 434 HG13 0.09 0.00 -0.14 -0.04 0.97 0.88 1aivA1 VAL 434 HG23 0.05 -0.02 -0.12 -0.04 0.95 0.82 1aivA1 ALA 435 H 0.10 0.25 0.13 -0.55 8.40 8.34 1aivA1 ALA 435 HA 0.33 0.13 0.77 -0.75 4.34 4.82 1aivA1 ALA 435 HB3 0.36 0.04 0.15 -0.04 1.41 1.92 1aivA1 VAL 436 H 0.04 0.51 0.19 -0.55 8.24 8.43 1aivA1 VAL 436 HA 0.03 0.09 0.57 -0.75 4.13 4.06 1aivA1 VAL 436 HB -0.10 -0.01 0.25 -0.04 2.12 2.21 1aivA1 VAL 436 HG13 -0.19 -0.01 -0.12 -0.04 0.97 0.61 1aivA1 VAL 436 HG23 -0.05 -0.02 0.00 -0.04 0.95 0.84 1aivA1 ALA 437 H 0.08 0.91 0.52 -0.55 8.40 9.36 1aivA1 ALA 437 HA 0.06 0.12 0.83 -0.75 4.34 4.59 1aivA1 ALA 437 HB3 0.08 0.01 -0.06 -0.04 1.41 1.40 1aivA1 ARG 438 H 0.08 0.14 0.14 -0.55 8.46 8.28 1aivA1 ARG 438 HA 0.23 0.17 0.83 -0.75 4.34 4.81 1aivA1 ARG 438 HB2 0.06 -0.09 0.09 -0.04 1.90 1.92 1aivA1 ARG 438 HB3 0.05 -0.03 0.18 -0.04 1.80 1.96 1aivA1 ARG 438 HG2 0.23 -0.05 -0.15 -0.04 1.67 1.66 1aivA1 ARG 438 HG3 0.09 0.05 -0.03 -0.04 1.67 1.74 1aivA1 ARG 438 HD2 0.06 -0.10 0.02 -0.04 3.22 3.16 1aivA1 ARG 438 HD3 0.15 -0.03 -0.12 -0.04 3.22 3.19 1aivA1 LYS 439 H -0.03 0.54 0.24 -0.55 8.42 8.62 1aivA1 LYS 439 HA 0.02 0.08 0.16 -0.75 4.32 3.82 1aivA1 LYS 439 HB2 -0.07 -0.14 -0.08 -0.04 1.87 1.53 1aivA1 LYS 439 HB3 -0.05 -0.10 0.20 -0.04 1.79 1.79 1aivA1 LYS 439 HG2 -0.02 0.02 -0.27 -0.04 1.46 1.15 1aivA1 LYS 439 HG3 -0.01 -0.01 -0.13 -0.04 1.46 1.26 1aivA1 LYS 439 HD2 -0.03 -0.06 -0.01 -0.04 1.69 1.55 1aivA1 LYS 439 HD3 -0.05 0.34 0.02 -0.04 1.68 1.94 1aivA1 LYS 439 HE2 -0.03 -0.04 0.03 -0.04 2.99 2.90 1aivA1 LYS 439 HE3 -0.04 -0.02 0.07 -0.04 2.99 2.95 1aivA1 ASP 440 H -0.01 0.07 0.04 -0.55 8.40 7.95 1aivA1 ASP 440 HA 0.01 0.17 0.57 -0.75 4.63 4.62 1aivA1 ASP 440 HB2 0.00 0.03 0.05 -0.04 2.71 2.75 1aivA1 ASP 440 HB3 -0.00 0.00 0.10 -0.04 2.70 2.76 1aivA1 SER 441 H 0.03 -0.06 -0.72 -0.55 8.46 7.16 1aivA1 SER 441 HA 0.03 -0.00 0.23 -0.75 4.49 3.99 1aivA1 SER 441 HB2 0.05 -0.15 0.02 -0.04 3.95 3.83 1aivA1 SER 441 HB3 0.05 0.16 -0.07 -0.04 3.93 4.02 1aivA1 ASN 442 H 0.03 -0.02 0.21 -0.55 8.53 8.20 1aivA1 ASN 442 HA 0.03 0.20 0.77 -0.75 4.76 5.00 1aivA1 ASN 442 HB2 0.02 0.02 0.06 -0.04 2.88 2.95 1aivA1 ASN 442 HB3 0.03 -0.08 0.17 -0.04 2.79 2.87 1aivA1 ASN 442 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.97 1aivA1 ASN 442 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 1aivA1 VAL 443 H 0.04 -0.09 0.15 -0.55 8.24 7.80 1aivA1 VAL 443 HA 0.05 0.11 0.29 -0.75 4.13 3.83 1aivA1 VAL 443 HB 0.08 -0.06 0.03 -0.04 2.12 2.13 1aivA1 VAL 443 HG13 0.05 0.01 0.09 -0.04 0.97 1.08 1aivA1 VAL 443 HG23 0.06 0.01 -0.01 -0.04 0.95 0.97 1aivA1 ASN 444 H 0.08 0.29 0.03 -0.55 8.53 8.39 1aivA1 ASN 444 HA 0.17 0.09 0.22 -0.75 4.76 4.49 1aivA1 ASN 444 HB2 0.13 0.02 0.21 -0.04 2.88 3.20 1aivA1 ASN 444 HB3 0.09 0.48 0.25 -0.04 2.79 3.56 1aivA1 ASN 444 HD21 0.06 0.01 -0.09 -0.04 7.03 6.96 1aivA1 ASN 444 HD22 0.07 0.11 -0.02 -0.04 7.74 7.85 1aivA1 TRP 445 H 0.38 0.26 0.04 -0.55 7.97 8.10 1aivA1 TRP 445 HA 0.08 0.07 0.33 -0.75 4.62 4.35 1aivA1 TRP 445 HB2 0.05 0.06 -0.10 -0.04 3.23 3.19 1aivA1 TRP 445 HB3 0.03 0.08 -0.17 -0.04 3.23 3.13 1aivA1 TRP 445 HD1 0.02 0.13 -0.01 -0.04 7.22 7.32 1aivA1 TRP 445 HE1 -0.01 0.06 -0.03 -0.04 10.20 10.18 1aivA1 TRP 445 HE3 0.11 -0.02 -0.18 -0.04 7.59 7.45 1aivA1 TRP 445 HZ2 -0.07 0.01 -0.03 -0.04 7.44 7.31 1aivA1 TRP 445 HZ3 0.25 -0.04 -0.07 -0.04 7.13 7.23 1aivA1 TRP 445 HH2 -0.08 -0.05 -0.03 -0.04 7.19 7.00 1aivA1 ASN 446 H 0.15 0.02 -0.50 -0.55 8.53 7.66 1aivA1 ASN 446 HA 0.05 0.23 0.73 -0.75 4.76 5.02 1aivA1 ASN 446 HB2 0.06 0.03 -0.10 -0.04 2.88 2.83 1aivA1 ASN 446 HB3 0.06 0.04 0.05 -0.04 2.79 2.90 1aivA1 ASN 446 HD21 0.12 0.03 -0.25 -0.04 7.03 6.89 1aivA1 ASN 446 HD22 0.09 0.03 -0.08 -0.04 7.74 7.75 1aivA1 ASN 447 H 0.04 0.23 -0.24 -0.55 8.53 8.01 1aivA1 ASN 447 HA -0.03 0.18 0.60 -0.75 4.76 4.75 1aivA1 ASN 447 HB2 -0.01 0.04 0.13 -0.04 2.88 3.00 1aivA1 ASN 447 HB3 0.01 0.03 -0.08 -0.04 2.79 2.70 1aivA1 ASN 447 HD21 0.04 0.18 -0.21 -0.04 7.03 7.00 1aivA1 ASN 447 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.67 1aivA1 LEU 448 H -0.07 0.16 -0.23 -0.55 8.37 7.68 1aivA1 LEU 448 HA 0.03 -0.01 0.45 -0.75 4.35 4.06 1aivA1 LEU 448 HB2 -0.09 -0.09 -0.02 -0.04 1.64 1.40 1aivA1 LEU 448 HB3 -0.13 0.11 0.03 -0.04 1.64 1.62 1aivA1 LEU 448 HG -0.08 -0.04 -0.28 -0.04 1.64 1.20 1aivA1 LEU 448 HD13 -1.17 -0.03 0.01 -0.04 0.93 -0.30 1aivA1 LEU 448 HD23 -0.14 -0.03 -0.16 -0.04 0.89 0.51 1aivA1 LYS 449 H -0.16 0.06 -0.29 -0.55 8.42 7.48 1aivA1 LYS 449 HA -0.75 0.03 0.47 -0.75 4.32 3.32 1aivA1 LYS 449 HB2 -0.36 -0.02 0.02 -0.04 1.87 1.47 1aivA1 LYS 449 HB3 -0.31 0.03 -0.09 -0.04 1.79 1.37 1aivA1 LYS 449 HG2 -1.93 -0.02 0.02 -0.04 1.46 -0.52 1aivA1 LYS 449 HG3 -0.54 0.02 0.00 -0.04 1.46 0.90 1aivA1 LYS 449 HD2 -0.38 -0.04 -0.11 -0.04 1.69 1.12 1aivA1 LYS 449 HD3 -0.76 0.11 0.15 -0.04 1.68 1.14 1aivA1 LYS 449 HE2 -0.31 -0.05 0.03 -0.04 2.99 2.61 1aivA1 LYS 449 HE3 -0.30 0.05 0.06 -0.04 2.99 2.77 1aivA1 GLY 450 H -0.35 0.47 0.22 -0.55 8.43 8.22 1aivA1 GLY 450 HA2 -0.07 0.06 0.32 -0.51 4.01 3.81 1aivA1 GLY 450 HA3 -0.09 0.10 0.51 -0.51 4.01 4.02 1aivA1 LYS 451 H 0.09 0.18 -0.05 -0.55 8.42 8.09 1aivA1 LYS 451 HA 0.09 0.20 0.78 -0.75 4.32 4.63 1aivA1 LYS 451 HB2 0.23 0.35 -0.02 -0.04 1.87 2.38 1aivA1 LYS 451 HB3 0.22 -0.02 -0.15 -0.04 1.79 1.81 1aivA1 LYS 451 HG2 0.09 -0.07 -0.01 -0.04 1.46 1.42 1aivA1 LYS 451 HG3 0.07 -0.07 0.04 -0.04 1.46 1.46 1aivA1 LYS 451 HD2 0.02 -0.09 -0.72 -0.04 1.69 0.85 1aivA1 LYS 451 HD3 0.02 0.43 -0.01 -0.04 1.68 2.07 1aivA1 LYS 451 HE2 0.01 0.05 -0.08 -0.04 2.99 2.93 1aivA1 LYS 451 HE3 0.03 -0.11 -0.04 -0.04 2.99 2.83 1aivA1 LYS 452 H 0.07 0.21 0.16 -0.55 8.42 8.31 1aivA1 LYS 452 HA 0.07 0.03 0.52 -0.75 4.32 4.19 1aivA1 LYS 452 HB2 0.02 -0.03 0.14 -0.04 1.87 1.96 1aivA1 LYS 452 HB3 0.02 0.02 -0.09 -0.04 1.79 1.70 1aivA1 LYS 452 HG2 0.04 -0.02 -0.11 -0.04 1.46 1.33 1aivA1 LYS 452 HG3 0.04 -0.00 0.00 -0.04 1.46 1.46 1aivA1 LYS 452 HD2 0.03 0.13 -0.08 -0.04 1.69 1.72 1aivA1 LYS 452 HD3 0.03 -0.00 -0.13 -0.04 1.68 1.53 1aivA1 LYS 452 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 1aivA1 LYS 452 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1aivA1 SER 453 H -0.12 0.60 0.38 -0.55 8.46 8.77 1aivA1 SER 453 HA -0.34 0.23 1.11 -0.75 4.49 4.74 1aivA1 SER 453 HB2 -0.80 -0.05 0.00 -0.04 3.95 3.06 1aivA1 SER 453 HB3 -2.22 0.04 -0.02 -0.04 3.93 1.68 1aivA1 CYS 454 H -0.37 0.35 0.27 -0.55 8.50 8.20 1aivA1 CYS 454 HA 0.01 0.13 1.17 -0.75 4.58 5.13 1aivA1 CYS 454 HB2 -0.17 -0.09 0.39 -0.04 2.97 3.06 1aivA1 CYS 454 HB3 -0.10 0.08 0.18 -0.04 2.97 3.09 1aivA1 HIS 455 H 0.26 0.60 0.33 -0.55 8.41 9.06 1aivA1 HIS 455 HA 0.19 0.10 1.04 -0.75 4.63 5.21 1aivA1 HIS 455 HB2 0.33 0.03 0.10 -0.04 3.26 3.68 1aivA1 HIS 455 HB3 0.44 0.09 0.09 -0.04 3.20 3.78 1aivA1 HIS 455 HD2 -0.10 -0.11 -0.31 -0.04 6.97 6.41 1aivA1 HIS 455 HE1 -0.46 -0.04 -0.03 -0.04 7.75 7.18 1aivA1 THR 456 H 0.17 0.20 0.28 -0.55 8.28 8.39 1aivA1 THR 456 HA -0.05 0.21 0.54 -0.75 4.39 4.34 1aivA1 THR 456 HB -0.11 -0.15 0.28 -0.04 4.32 4.29 1aivA1 THR 456 HG23 -0.48 -0.04 -0.07 -0.04 1.22 0.58 1aivA1 ALA 457 H 0.06 0.04 0.14 -0.55 8.40 8.09 1aivA1 ALA 457 HA 0.03 0.31 0.58 -0.75 4.34 4.51 1aivA1 ALA 457 HB3 -0.08 -0.01 -0.05 -0.04 1.41 1.23 1aivA1 VAL 458 H -0.25 0.47 -0.15 -0.55 8.24 7.75 1aivA1 VAL 458 HA -2.50 0.09 0.39 -0.75 4.13 1.35 1aivA1 VAL 458 HB -0.62 0.16 -0.04 -0.04 2.12 1.59 1aivA1 VAL 458 HG13 -0.30 0.08 -0.10 -0.04 0.97 0.61 1aivA1 VAL 458 HG23 -1.01 -0.00 -0.01 -0.04 0.95 -0.11 1aivA1 GLY 459 H -0.24 0.48 -0.19 -0.55 8.43 7.94 1aivA1 GLY 459 HA2 -0.32 0.07 0.20 -0.51 4.01 3.45 1aivA1 GLY 459 HA3 -0.24 0.14 0.43 -0.51 4.01 3.82 1aivA1 ARG 460 H 0.03 0.12 -0.03 -0.55 8.46 8.03 1aivA1 ARG 460 HA 0.09 0.08 0.50 -0.75 4.34 4.26 1aivA1 ARG 460 HB2 0.04 -0.07 0.10 -0.04 1.90 1.94 1aivA1 ARG 460 HB3 0.07 -0.03 0.09 -0.04 1.80 1.89 1aivA1 ARG 460 HG2 -0.03 0.08 0.03 -0.04 1.67 1.70 1aivA1 ARG 460 HG3 -0.06 0.01 0.02 -0.04 1.67 1.60 1aivA1 ARG 460 HD2 -0.31 0.09 0.00 -0.04 3.22 2.96 1aivA1 ARG 460 HD3 -0.34 -0.07 0.07 -0.04 3.22 2.84 1aivA1 THR 461 H 0.19 0.14 0.20 -0.55 8.28 8.26 1aivA1 THR 461 HA 0.18 0.08 0.38 -0.75 4.39 4.28 1aivA1 THR 461 HB 0.27 -0.02 0.18 -0.04 4.32 4.71 1aivA1 THR 461 HG23 0.29 0.05 -0.05 -0.04 1.22 1.48 1aivA1 ALA 462 H 0.32 0.07 -0.06 -0.55 8.40 8.19 1aivA1 ALA 462 HA 0.15 0.14 0.30 -0.75 4.34 4.18 1aivA1 ALA 462 HB3 0.36 0.01 -0.02 -0.04 1.41 1.72 1aivA1 GLY 463 H 0.26 -0.10 -0.17 -0.55 8.43 7.87 1aivA1 GLY 463 HA2 0.21 0.47 0.45 -0.51 4.01 4.63 1aivA1 GLY 463 HA3 0.15 -0.20 0.45 -0.51 4.01 3.90 1aivA1 TRP 464 H 0.21 0.23 -0.72 -0.55 7.97 7.14 1aivA1 TRP 464 HA 0.11 0.08 0.54 -0.75 4.62 4.59 1aivA1 TRP 464 HB2 0.13 0.33 -0.05 -0.04 3.23 3.60 1aivA1 TRP 464 HB3 0.04 -0.19 -0.12 -0.04 3.23 2.92 1aivA1 TRP 464 HD1 -0.03 0.01 -0.52 -0.04 7.22 6.63 1aivA1 TRP 464 HE1 -0.03 0.05 -0.17 -0.04 10.20 10.01 1aivA1 TRP 464 HE3 0.09 0.11 -0.10 -0.04 7.59 7.65 1aivA1 TRP 464 HZ2 0.08 0.02 -0.08 -0.04 7.44 7.42 1aivA1 TRP 464 HZ3 -0.23 0.01 -0.11 -0.04 7.13 6.76 1aivA1 TRP 464 HH2 -0.03 -0.02 -0.08 -0.04 7.19 7.01 1aivA1 VAL 465 H 0.32 0.32 -0.14 -0.55 8.24 8.18 1aivA1 VAL 465 HA 0.21 0.05 0.24 -0.75 4.13 3.89 1aivA1 VAL 465 HB 0.09 -0.04 0.10 -0.04 2.12 2.23 1aivA1 VAL 465 HG13 0.04 -0.00 -0.05 -0.04 0.97 0.91 1aivA1 VAL 465 HG23 0.18 -0.05 -0.26 -0.04 0.95 0.78 1aivA1 ILE 466 H -0.02 0.51 -0.12 -0.55 8.25 8.07 1aivA1 ILE 466 HA -0.18 0.10 0.35 -0.75 4.18 3.69 1aivA1 ILE 466 HB -0.09 0.07 -0.02 -0.04 1.89 1.80 1aivA1 ILE 466 HG12 0.03 0.25 -0.19 -0.04 1.49 1.55 1aivA1 ILE 466 HG13 -0.00 -0.06 -0.17 -0.04 1.21 0.94 1aivA1 ILE 466 HG23 -0.14 -0.01 -0.20 -0.04 0.93 0.54 1aivA1 ILE 466 HD13 -0.21 -0.04 -0.20 -0.04 0.88 0.38 1aivA1 PRO 467 HA -0.31 0.04 0.38 -0.51 4.44 4.04 1aivA1 PRO 467 HB2 -0.69 -0.01 0.12 -0.04 2.28 1.67 1aivA1 PRO 467 HB3 -1.60 0.03 0.04 -0.04 2.02 0.45 1aivA1 PRO 467 HG2 -0.87 0.05 -0.08 -0.04 2.03 1.09 1aivA1 PRO 467 HG3 -1.07 0.01 0.01 -0.04 2.03 0.94 1aivA1 PRO 467 HD2 -0.23 0.04 -0.36 -0.04 3.68 3.09 1aivA1 PRO 467 HD3 -0.19 0.12 0.06 -0.04 3.65 3.59 1aivA1 MET 468 H -0.58 0.43 -0.14 -0.55 8.47 7.64 1aivA1 MET 468 HA -0.70 -0.01 0.16 -0.75 4.52 3.22 1aivA1 MET 468 HB2 -0.74 0.17 -0.02 -0.04 2.15 1.51 1aivA1 MET 468 HB3 -1.09 0.01 -0.12 -0.04 2.03 0.79 1aivA1 MET 468 HG2 -1.22 -0.04 -0.07 -0.04 2.63 1.26 1aivA1 MET 468 HG3 -2.32 -0.02 -0.04 -0.04 2.56 0.15 1aivA1 MET 468 HE3 -0.32 0.02 -0.08 -0.04 2.10 1.68 1aivA1 GLY 469 H -0.26 0.16 -0.72 -0.55 8.43 7.06 1aivA1 GLY 469 HA2 -0.10 0.02 0.46 -0.51 4.01 3.88 1aivA1 GLY 469 HA3 -0.15 -0.01 0.31 -0.51 4.01 3.65 1aivA1 LEU 470 H -0.08 0.65 0.14 -0.55 8.37 8.53 1aivA1 LEU 470 HA 0.04 0.00 0.40 -0.75 4.35 4.04 1aivA1 LEU 470 HB2 0.30 0.02 0.19 -0.04 1.64 2.11 1aivA1 LEU 470 HB3 0.30 -0.03 0.06 -0.04 1.64 1.93 1aivA1 LEU 470 HG -0.04 -0.03 0.08 -0.04 1.64 1.61 1aivA1 LEU 470 HD13 0.00 0.01 -0.09 -0.04 0.93 0.80 1aivA1 LEU 470 HD23 -0.10 0.02 0.07 -0.04 0.89 0.84 1aivA1 ILE 471 H -0.08 0.72 -0.10 -0.55 8.25 8.24 1aivA1 ILE 471 HA -0.17 0.00 0.09 -0.75 4.18 3.35 1aivA1 ILE 471 HB -0.33 -0.02 -0.04 -0.04 1.89 1.45 1aivA1 ILE 471 HG12 -0.29 0.13 -0.10 -0.04 1.49 1.19 1aivA1 ILE 471 HG13 -0.43 -0.14 -0.27 -0.04 1.21 0.32 1aivA1 ILE 471 HG23 -0.34 -0.01 -0.24 -0.04 0.93 0.29 1aivA1 ILE 471 HD13 -0.86 -0.00 -0.10 -0.04 0.88 -0.12 1aivA1 HIS 472 H 0.05 0.58 -0.40 -0.55 8.41 8.09 1aivA1 HIS 472 HA 0.16 -0.10 0.21 -0.75 4.63 4.14 1aivA1 HIS 472 HB2 0.19 -0.09 0.12 -0.04 3.26 3.44 1aivA1 HIS 472 HB3 0.01 0.38 0.26 -0.04 3.20 3.81 1aivA1 HIS 472 HD2 0.06 -0.08 -0.11 -0.04 6.97 6.79 1aivA1 HIS 472 HE1 -0.00 -0.05 -0.18 -0.04 7.75 7.48 1aivA1 ASN 473 H 0.01 0.54 -0.11 -0.55 8.53 8.43 1aivA1 ASN 473 HA -0.34 -0.01 0.44 -0.75 4.76 4.09 1aivA1 ASN 473 HB2 0.01 0.14 0.19 -0.04 2.88 3.19 1aivA1 ASN 473 HB3 -0.02 -0.08 0.23 -0.04 2.79 2.87 1aivA1 ASN 473 HD21 0.04 -0.05 0.02 -0.04 7.03 7.00 1aivA1 ASN 473 HD22 0.01 -0.04 0.05 -0.04 7.74 7.72 1aivA1 ARG 474 H -0.10 0.41 -1.00 -0.55 8.46 7.22 1aivA1 ARG 474 HA -0.03 -0.03 0.46 -0.75 4.34 3.98 1aivA1 ARG 474 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.95 1aivA1 ARG 474 HB3 0.01 -0.07 0.15 -0.04 1.80 1.85 1aivA1 ARG 474 HG2 0.02 0.41 -0.83 -0.04 1.67 1.23 1aivA1 ARG 474 HG3 0.06 0.04 -0.38 -0.04 1.67 1.34 1aivA1 ARG 474 HD2 0.06 -0.02 -0.00 -0.04 3.22 3.22 1aivA1 ARG 474 HD3 0.15 -0.05 -0.07 -0.04 3.22 3.21 1aivA1 THR 475 H -0.08 0.21 0.18 -0.55 8.28 8.04 1aivA1 THR 475 HA 0.07 0.22 0.99 -0.75 4.39 4.91 1aivA1 THR 475 HB 0.07 0.13 -0.32 -0.04 4.32 4.17 1aivA1 THR 475 HG23 0.09 0.03 -0.26 -0.04 1.22 1.03 1aivA1 GLY 476 H -0.05 0.09 0.06 -0.55 8.43 7.99 1aivA1 GLY 476 HA2 -0.02 -0.01 0.40 -0.51 4.01 3.87 1aivA1 GLY 476 HA3 -0.01 0.13 0.58 -0.51 4.01 4.20 1aivA1 THR 477 H -0.02 0.82 -0.12 -0.55 8.28 8.41 1aivA1 THR 477 HA 0.00 0.12 0.49 -0.75 4.39 4.25 1aivA1 THR 477 HB -0.05 -0.01 -0.05 -0.04 4.32 4.17 1aivA1 THR 477 HG23 -0.07 0.01 -0.00 -0.04 1.22 1.12 1aivA1 CYS 478 H -0.14 0.24 0.04 -0.55 8.50 8.09 1aivA1 CYS 478 HA -0.99 0.14 0.36 -0.75 4.58 3.34 1aivA1 CYS 478 HB2 -0.58 -0.05 0.18 -0.04 2.97 2.48 1aivA1 CYS 478 HB3 -0.57 0.04 0.05 -0.04 2.97 2.45 1aivA1 ASN 479 H -0.25 0.78 -0.37 -0.55 8.53 8.14 1aivA1 ASN 479 HA -0.13 0.04 0.51 -0.75 4.76 4.41 1aivA1 ASN 479 HB2 -0.04 0.17 0.11 -0.04 2.88 3.08 1aivA1 ASN 479 HB3 -0.02 0.00 0.00 -0.04 2.79 2.74 1aivA1 ASN 479 HD21 -0.03 -0.01 -0.05 -0.04 7.03 6.90 1aivA1 ASN 479 HD22 -0.03 -0.00 -0.04 -0.04 7.74 7.63 1aivA1 PHE 480 H -0.29 0.42 -0.32 -0.55 8.34 7.60 1aivA1 PHE 480 HA -0.02 0.15 0.48 -0.75 4.62 4.47 1aivA1 PHE 480 HB2 0.09 -0.01 0.01 -0.04 3.15 3.19 1aivA1 PHE 480 HB3 -0.14 -0.03 -0.01 -0.04 3.06 2.83 1aivA1 PHE 480 HD2 0.03 0.01 -0.12 -0.04 7.28 7.17 1aivA1 PHE 480 HE2 0.03 0.04 -0.11 -0.04 7.38 7.30 1aivA1 PHE 480 HZ 0.01 0.06 -0.06 -0.04 7.32 7.29 1aivA1 ASP 481 H 0.15 0.14 -0.17 -0.55 8.40 7.97 1aivA1 ASP 481 HA 0.17 0.09 0.57 -0.75 4.63 4.71 1aivA1 ASP 481 HB2 0.18 -0.02 0.08 -0.04 2.71 2.90 1aivA1 ASP 481 HB3 0.11 0.06 0.16 -0.04 2.70 2.99 1aivA1 GLU 482 H 0.16 0.30 -0.66 -0.55 8.60 7.85 1aivA1 GLU 482 HA 0.06 0.05 0.22 -0.75 4.29 3.86 1aivA1 GLU 482 HB2 0.04 -0.18 -0.47 -0.04 2.09 1.44 1aivA1 GLU 482 HB3 0.02 0.06 0.16 -0.04 1.99 2.20 1aivA1 GLU 482 HG2 0.01 -0.01 0.09 -0.04 2.34 2.39 1aivA1 GLU 482 HG3 0.03 0.12 0.25 -0.04 2.34 2.69 1aivA1 TYR 483 H 0.19 0.03 0.08 -0.55 8.29 8.03 1aivA1 TYR 483 HA -0.11 0.23 0.93 -0.75 4.56 4.86 1aivA1 TYR 483 HB2 -0.06 0.12 -0.00 -0.04 3.06 3.07 1aivA1 TYR 483 HB3 -0.21 -0.15 0.21 -0.04 2.98 2.80 1aivA1 TYR 483 HD2 -0.88 0.04 -0.08 -0.04 7.15 6.19 1aivA1 TYR 483 HE2 -0.43 0.12 -0.20 -0.04 6.85 6.29 1aivA1 PHE 484 H 0.34 0.08 0.18 -0.55 8.34 8.39 1aivA1 PHE 484 HA 0.06 -0.12 0.71 -0.75 4.62 4.52 1aivA1 PHE 484 HB2 0.10 -0.08 0.15 -0.04 3.15 3.27 1aivA1 PHE 484 HB3 0.08 0.35 0.37 -0.04 3.06 3.82 1aivA1 PHE 484 HD2 0.09 0.04 0.02 -0.04 7.28 7.39 1aivA1 PHE 484 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.31 1aivA1 PHE 484 HZ 0.25 -0.03 -0.08 -0.04 7.32 7.41 1aivA1 SER 485 H 0.15 0.16 -0.31 -0.55 8.46 7.91 1aivA1 SER 485 HA 0.04 0.07 0.24 -0.75 4.49 4.09 1aivA1 SER 485 HB2 0.03 0.01 0.01 -0.04 3.95 3.96 1aivA1 SER 485 HB3 0.05 0.18 -0.16 -0.04 3.93 3.96 1aivA1 GLU 486 H 0.15 0.18 -0.30 -0.55 8.60 8.08 1aivA1 GLU 486 HA 0.10 0.13 0.35 -0.75 4.29 4.12 1aivA1 GLU 486 HB2 0.05 -0.04 0.24 -0.04 2.09 2.31 1aivA1 GLU 486 HB3 0.05 0.21 -0.21 -0.04 1.99 2.00 1aivA1 GLU 486 HG2 0.05 -0.11 -0.25 -0.04 2.34 1.98 1aivA1 GLU 486 HG3 0.04 -0.05 -0.17 -0.04 2.34 2.12 1aivA1 GLY 487 H 0.05 0.25 0.21 -0.55 8.43 8.40 1aivA1 GLY 487 HA2 0.03 0.06 0.36 -0.51 4.01 3.94 1aivA1 GLY 487 HA3 -0.00 0.21 0.87 -0.51 4.01 4.57 1aivA1 CYS 488 H 0.08 0.45 0.36 -0.55 8.50 8.83 1aivA1 CYS 488 HA 0.09 0.13 0.99 -0.75 4.58 5.03 1aivA1 CYS 488 HB2 0.12 -0.12 -0.12 -0.04 2.97 2.81 1aivA1 CYS 488 HB3 0.21 0.07 0.16 -0.04 2.97 3.36 1aivA1 ALA 489 H 0.11 0.07 0.11 -0.55 8.40 8.14 1aivA1 ALA 489 HA 0.22 0.29 0.35 -0.75 4.34 4.45 1aivA1 ALA 489 HB3 0.36 -0.01 -0.13 -0.04 1.41 1.58 1aivA1 PRO 490 HA 0.06 0.03 -0.00 -0.51 4.44 4.02 1aivA1 PRO 490 HB2 0.21 -0.05 0.09 -0.04 2.28 2.49 1aivA1 PRO 490 HB3 0.21 0.31 -0.47 -0.04 2.02 2.03 1aivA1 PRO 490 HG2 0.20 0.19 -0.09 -0.04 2.03 2.29 1aivA1 PRO 490 HG3 0.13 -0.14 -0.01 -0.04 2.03 1.97 1aivA1 PRO 490 HD2 0.13 0.64 0.08 -0.04 3.68 4.49 1aivA1 PRO 490 HD3 0.13 -0.06 0.02 -0.04 3.65 3.70 1aivA1 GLY 491 H 0.00 0.43 0.20 -0.55 8.43 8.52 1aivA1 GLY 491 HA2 -0.04 -0.05 0.41 -0.51 4.01 3.82 1aivA1 GLY 491 HA3 -0.09 0.05 0.88 -0.51 4.01 4.34 1aivA1 SER 492 H -0.04 0.09 0.03 -0.55 8.46 8.00 1aivA1 SER 492 HA -0.05 0.11 0.64 -0.75 4.49 4.43 1aivA1 SER 492 HB2 0.06 -0.06 -0.11 -0.04 3.95 3.80 1aivA1 SER 492 HB3 0.09 -0.04 0.05 -0.04 3.93 3.98 1aivA1 PRO 493 HA 0.01 0.11 0.33 -0.51 4.44 4.38 1aivA1 PRO 493 HB2 0.04 -0.12 -0.04 -0.04 2.28 2.11 1aivA1 PRO 493 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1aivA1 PRO 493 HG2 0.05 0.03 0.09 -0.04 2.03 2.16 1aivA1 PRO 493 HG3 0.03 0.09 0.11 -0.04 2.03 2.22 1aivA1 PRO 493 HD2 0.07 0.00 0.17 -0.04 3.68 3.88 1aivA1 PRO 493 HD3 0.03 0.18 0.23 -0.04 3.65 4.05 1aivA1 PRO 494 HA 0.00 0.16 0.46 -0.51 4.44 4.55 1aivA1 PRO 494 HB2 0.00 -0.11 0.16 -0.04 2.28 2.30 1aivA1 PRO 494 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 1aivA1 PRO 494 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 1aivA1 PRO 494 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 1aivA1 PRO 494 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 1aivA1 PRO 494 HD3 0.01 0.12 0.19 -0.04 3.65 3.93 1aivA1 ASN 495 H 0.01 0.12 -0.03 -0.55 8.53 8.09 1aivA1 ASN 495 HA 0.01 0.24 0.76 -0.75 4.76 5.02 1aivA1 ASN 495 HB2 0.01 -0.05 0.08 -0.04 2.88 2.88 1aivA1 ASN 495 HB3 0.01 -0.00 0.19 -0.04 2.79 2.95 1aivA1 ASN 495 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1aivA1 ASN 495 HD22 0.01 0.04 -0.01 -0.04 7.74 7.74 1aivA1 SER 496 H 0.03 0.28 -0.72 -0.55 8.46 7.50 1aivA1 SER 496 HA 0.04 0.20 0.55 -0.75 4.49 4.52 1aivA1 SER 496 HB2 0.04 0.01 -0.09 -0.04 3.95 3.87 1aivA1 SER 496 HB3 0.05 0.12 -0.14 -0.04 3.93 3.92 1aivA1 ARG 497 H 0.06 0.18 0.16 -0.55 8.46 8.31 1aivA1 ARG 497 HA 0.05 0.21 0.68 -0.75 4.34 4.52 1aivA1 ARG 497 HB2 0.07 -0.03 0.07 -0.04 1.90 1.97 1aivA1 ARG 497 HB3 0.07 0.15 0.10 -0.04 1.80 2.08 1aivA1 ARG 497 HG2 0.04 -0.02 -0.02 -0.04 1.67 1.62 1aivA1 ARG 497 HG3 0.04 0.03 0.02 -0.04 1.67 1.73 1aivA1 ARG 497 HD2 0.04 0.06 0.03 -0.04 3.22 3.30 1aivA1 ARG 497 HD3 0.04 0.07 0.11 -0.04 3.22 3.41 1aivA1 LEU 498 H 0.09 0.03 -0.09 -0.55 8.37 7.85 1aivA1 LEU 498 HA 0.10 0.15 0.19 -0.75 4.35 4.03 1aivA1 LEU 498 HB2 0.15 -0.04 0.04 -0.04 1.64 1.74 1aivA1 LEU 498 HB3 0.17 -0.01 -0.10 -0.04 1.64 1.66 1aivA1 LEU 498 HG 0.15 0.04 -0.13 -0.04 1.64 1.66 1aivA1 LEU 498 HD13 0.32 0.00 -0.17 -0.04 0.93 1.05 1aivA1 LEU 498 HD23 0.05 0.00 -0.16 -0.04 0.89 0.74 1aivA1 CYS 499 H 0.06 0.14 -0.61 -0.55 8.50 7.54 1aivA1 CYS 499 HA 0.06 -0.08 0.98 -0.75 4.58 4.79 1aivA1 CYS 499 HB2 0.03 0.17 -0.04 -0.04 2.97 3.09 1aivA1 CYS 499 HB3 0.02 -0.11 0.14 -0.04 2.97 2.98 1aivA1 GLN 500 H 0.04 0.16 -0.25 -0.55 8.47 7.88 1aivA1 GLN 500 HA 0.01 0.07 0.27 -0.75 4.36 3.96 1aivA1 GLN 500 HB2 0.04 0.12 0.25 -0.04 2.15 2.51 1aivA1 GLN 500 HB3 0.03 -0.12 0.06 -0.04 2.02 1.94 1aivA1 GLN 500 HG2 0.02 0.02 0.06 -0.04 2.40 2.46 1aivA1 GLN 500 HG3 0.02 -0.00 0.03 -0.04 2.39 2.40 1aivA1 GLN 500 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 1aivA1 GLN 500 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 1aivA1 LEU 501 H 0.04 0.57 -0.59 -0.55 8.37 7.85 1aivA1 LEU 501 HA 0.01 0.16 0.39 -0.75 4.35 4.16 1aivA1 LEU 501 HB2 0.07 -0.24 -0.39 -0.04 1.64 1.04 1aivA1 LEU 501 HB3 0.16 -0.03 -0.09 -0.04 1.64 1.64 1aivA1 LEU 501 HG 0.08 0.05 -0.04 -0.04 1.64 1.69 1aivA1 LEU 501 HD13 0.03 0.00 -0.18 -0.04 0.93 0.75 1aivA1 LEU 501 HD23 0.04 0.04 -0.06 -0.04 0.89 0.87 1aivA1 CYS 502 H 0.01 0.34 -0.22 -0.55 8.50 8.08 1aivA1 CYS 502 HA -0.16 -0.10 0.36 -0.75 4.58 3.93 1aivA1 CYS 502 HB2 -0.02 0.29 0.33 -0.04 2.97 3.52 1aivA1 CYS 502 HB3 -0.04 -0.33 0.25 -0.04 2.97 2.81 1aivA1 GLN 503 H -0.72 0.05 0.22 -0.55 8.47 7.48 1aivA1 GLN 503 HA -0.22 0.20 0.59 -0.75 4.36 4.17 1aivA1 GLN 503 HB2 -0.56 -0.12 0.06 -0.04 2.15 1.50 1aivA1 GLN 503 HB3 -0.25 0.06 0.17 -0.04 2.02 1.96 1aivA1 GLN 503 HG2 -1.14 -0.01 0.10 -0.04 2.40 1.31 1aivA1 GLN 503 HG3 -0.43 -0.04 0.02 -0.04 2.39 1.90 1aivA1 GLN 503 HE21 -0.10 -0.04 -0.06 -0.04 6.97 6.73 1aivA1 GLN 503 HE22 -0.24 0.47 -0.13 -0.04 7.69 7.76 1aivA1 GLY 504 H -0.14 -0.23 -0.68 -0.55 8.43 6.83 1aivA1 GLY 504 HA2 -0.04 -0.17 0.44 -0.51 4.01 3.73 1aivA1 GLY 504 HA3 -0.05 -0.01 0.20 -0.51 4.01 3.64 1aivA1 SER 505 H -0.03 -0.03 -0.20 -0.55 8.46 7.65 1aivA1 SER 505 HA -0.01 0.14 0.39 -0.75 4.49 4.25 1aivA1 SER 505 HB2 -0.04 -0.17 -0.21 -0.04 3.95 3.49 1aivA1 SER 505 HB3 -0.04 -0.27 0.23 -0.04 3.93 3.82 1aivA1 GLY 506 H 0.00 0.11 0.16 -0.55 8.43 8.15 1aivA1 GLY 506 HA2 -0.00 0.16 0.55 -0.51 4.01 4.21 1aivA1 GLY 506 HA3 0.01 -0.05 0.33 -0.51 4.01 3.79 1aivA1 GLY 507 H -0.02 -0.05 -0.41 -0.55 8.43 7.40 1aivA1 GLY 507 HA2 -0.02 0.16 0.35 -0.51 4.01 3.98 1aivA1 GLY 507 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.80 1aivA1 ILE 508 H -0.03 0.05 0.03 -0.55 8.25 7.75 1aivA1 ILE 508 HA -0.03 0.08 0.27 -0.75 4.18 3.74 1aivA1 ILE 508 HB -0.06 0.07 0.23 -0.04 1.89 2.09 1aivA1 ILE 508 HG12 -0.03 -0.01 0.10 -0.04 1.49 1.51 1aivA1 ILE 508 HG13 -0.06 -0.05 0.10 -0.04 1.21 1.16 1aivA1 ILE 508 HG23 -0.03 0.00 0.03 -0.04 0.93 0.89 1aivA1 ILE 508 HD13 -0.05 0.01 0.05 -0.04 0.88 0.84 1aivA1 PRO 509 HA -0.04 0.17 0.48 -0.51 4.44 4.54 1aivA1 PRO 509 HB2 -0.09 -0.07 0.07 -0.04 2.28 2.16 1aivA1 PRO 509 HB3 -0.06 0.06 0.07 -0.04 2.02 2.05 1aivA1 PRO 509 HG2 -0.11 0.02 0.09 -0.04 2.03 1.98 1aivA1 PRO 509 HG3 -0.07 0.07 0.08 -0.04 2.03 2.07 1aivA1 PRO 509 HD2 -0.14 0.03 0.17 -0.04 3.68 3.70 1aivA1 PRO 509 HD3 -0.09 0.07 0.21 -0.04 3.65 3.80 1aivA1 PRO 510 HA -0.03 0.09 0.35 -0.51 4.44 4.34 1aivA1 PRO 510 HB2 -0.02 -0.04 0.21 -0.04 2.28 2.39 1aivA1 PRO 510 HB3 -0.03 0.05 0.13 -0.04 2.02 2.13 1aivA1 PRO 510 HG2 -0.02 -0.01 0.11 -0.04 2.03 2.07 1aivA1 PRO 510 HG3 -0.03 0.17 0.12 -0.04 2.03 2.25 1aivA1 PRO 510 HD2 -0.03 0.01 0.19 -0.04 3.68 3.81 1aivA1 PRO 510 HD3 -0.03 0.28 0.31 -0.04 3.65 4.17 1aivA1 GLU 511 H -0.04 0.76 0.37 -0.55 8.60 9.14 1aivA1 GLU 511 HA -0.02 0.09 0.44 -0.75 4.29 4.04 1aivA1 GLU 511 HB2 -0.01 0.03 0.18 -0.04 2.09 2.25 1aivA1 GLU 511 HB3 0.00 -0.09 -0.00 -0.04 1.99 1.86 1aivA1 GLU 511 HG2 -0.09 0.21 0.05 -0.04 2.34 2.46 1aivA1 GLU 511 HG3 -0.06 -0.10 0.02 -0.04 2.34 2.15 1aivA1 LYS 512 H -0.02 0.43 0.28 -0.55 8.42 8.55 1aivA1 LYS 512 HA -0.03 -0.04 0.88 -0.75 4.32 4.38 1aivA1 LYS 512 HB2 -0.02 0.07 0.11 -0.04 1.87 1.98 1aivA1 LYS 512 HB3 -0.03 0.09 0.11 -0.04 1.79 1.92 1aivA1 LYS 512 HG2 -0.04 -0.17 -0.27 -0.04 1.46 0.94 1aivA1 LYS 512 HG3 -0.03 0.12 -0.06 -0.04 1.46 1.45 1aivA1 LYS 512 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 1aivA1 LYS 512 HD3 -0.05 0.20 -0.01 -0.04 1.68 1.79 1aivA1 LYS 512 HE2 -0.05 0.01 -0.19 -0.04 2.99 2.71 1aivA1 LYS 512 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.82 1aivA1 CYS 513 H -0.01 0.07 0.20 -0.55 8.50 8.21 1aivA1 CYS 513 HA 0.03 -0.06 0.40 -0.75 4.58 4.20 1aivA1 CYS 513 HB2 0.01 0.06 0.02 -0.04 2.97 3.02 1aivA1 CYS 513 HB3 0.01 0.26 -0.11 -0.04 2.97 3.08 1aivA1 VAL 514 H 0.01 0.08 -0.40 -0.55 8.24 7.39 1aivA1 VAL 514 HA -0.00 0.24 0.80 -0.75 4.13 4.42 1aivA1 VAL 514 HB -0.04 -0.12 -0.10 -0.04 2.12 1.82 1aivA1 VAL 514 HG13 -0.00 0.08 -0.19 -0.04 0.97 0.82 1aivA1 VAL 514 HG23 0.00 0.02 -0.26 -0.04 0.95 0.67 1aivA1 ALA 515 H -0.01 0.24 -0.04 -0.55 8.40 8.05 1aivA1 ALA 515 HA 0.31 0.13 0.53 -0.75 4.34 4.56 1aivA1 ALA 515 HB3 0.11 0.08 0.05 -0.04 1.41 1.61 1aivA1 SER 516 H -0.21 0.12 -1.14 -0.55 8.46 6.68 1aivA1 SER 516 HA -0.44 0.23 0.79 -0.75 4.49 4.31 1aivA1 SER 516 HB2 -0.13 0.07 -0.08 -0.04 3.95 3.78 1aivA1 SER 516 HB3 -0.10 0.02 -0.12 -0.04 3.93 3.70 1aivA1 SER 517 H -0.41 0.17 0.13 -0.55 8.46 7.80 1aivA1 SER 517 HA -0.28 0.11 0.39 -0.75 4.49 3.95 1aivA1 SER 517 HB2 -0.22 0.08 0.07 -0.04 3.95 3.84 1aivA1 SER 517 HB3 -0.28 0.02 0.15 -0.04 3.93 3.77 1aivA1 HIS 518 H -0.43 -0.04 -0.23 -0.55 8.41 7.17 1aivA1 HIS 518 HA -0.05 0.09 0.25 -0.75 4.63 4.17 1aivA1 HIS 518 HB2 -0.07 -0.05 -0.04 -0.04 3.26 3.06 1aivA1 HIS 518 HB3 -0.05 0.02 0.12 -0.04 3.20 3.25 1aivA1 HIS 518 HD2 -0.06 -0.00 0.01 -0.04 6.97 6.87 1aivA1 HIS 518 HE1 -0.03 0.04 -0.00 -0.04 7.75 7.72 1aivA1 GLU 519 H -0.10 0.47 -0.81 -0.55 8.60 7.62 1aivA1 GLU 519 HA 0.02 0.16 0.64 -0.75 4.29 4.36 1aivA1 GLU 519 HB2 0.01 -0.08 0.05 -0.04 2.09 2.04 1aivA1 GLU 519 HB3 0.02 0.17 0.05 -0.04 1.99 2.19 1aivA1 GLU 519 HG2 0.20 0.14 -0.12 -0.04 2.34 2.52 1aivA1 GLU 519 HG3 0.18 -0.20 -0.21 -0.04 2.34 2.08 1aivA1 LYS 520 H 0.04 0.06 0.12 -0.55 8.42 8.09 1aivA1 LYS 520 HA 0.10 0.23 0.90 -0.75 4.32 4.80 1aivA1 LYS 520 HB2 -0.05 -0.02 0.01 -0.04 1.87 1.77 1aivA1 LYS 520 HB3 0.07 -0.05 0.02 -0.04 1.79 1.79 1aivA1 LYS 520 HG2 -0.00 0.33 -0.15 -0.04 1.46 1.59 1aivA1 LYS 520 HG3 -0.01 0.03 -0.04 -0.04 1.46 1.40 1aivA1 LYS 520 HD2 0.06 -0.08 0.04 -0.04 1.69 1.67 1aivA1 LYS 520 HD3 0.06 0.12 -0.33 -0.04 1.68 1.49 1aivA1 LYS 520 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 1aivA1 LYS 520 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.90 1aivA1 TYR 521 H 0.19 -0.01 0.05 -0.55 8.29 7.97 1aivA1 TYR 521 HA -0.03 0.18 0.68 -0.75 4.56 4.64 1aivA1 TYR 521 HB2 0.01 -0.13 0.13 -0.04 3.06 3.04 1aivA1 TYR 521 HB3 -0.00 0.08 0.12 -0.04 2.98 3.14 1aivA1 TYR 521 HD2 -0.07 -0.02 -0.37 -0.04 7.15 6.65 1aivA1 TYR 521 HE2 -0.15 0.04 -0.06 -0.04 6.85 6.65 1aivA1 PHE 522 H 0.26 0.25 -0.69 -0.55 8.34 7.60 1aivA1 PHE 522 HA 0.03 0.20 0.75 -0.75 4.62 4.84 1aivA1 PHE 522 HB2 0.02 0.03 -0.08 -0.04 3.15 3.08 1aivA1 PHE 522 HB3 0.02 0.12 -0.08 -0.04 3.06 3.08 1aivA1 PHE 522 HD2 -0.01 0.05 -0.12 -0.04 7.28 7.15 1aivA1 PHE 522 HE2 -0.04 -0.01 -0.07 -0.04 7.38 7.22 1aivA1 PHE 522 HZ -0.04 -0.03 -0.06 -0.04 7.32 7.14 1aivA1 GLY 523 H -0.77 0.16 0.09 -0.55 8.43 7.36 1aivA1 GLY 523 HA2 -0.62 -0.00 0.36 -0.51 4.01 3.23 1aivA1 GLY 523 HA3 -0.27 0.19 0.75 -0.51 4.01 4.18 1aivA1 TYR 524 H -0.12 0.16 0.17 -0.55 8.29 7.95 1aivA1 TYR 524 HA -0.04 0.14 0.44 -0.75 4.56 4.34 1aivA1 TYR 524 HB2 -0.05 0.01 0.18 -0.04 3.06 3.17 1aivA1 TYR 524 HB3 -0.04 0.05 0.00 -0.04 2.98 2.95 1aivA1 TYR 524 HD2 -0.03 0.10 0.12 -0.04 7.15 7.31 1aivA1 TYR 524 HE2 0.01 0.03 0.06 -0.04 6.85 6.91 1aivA1 THR 525 H 0.13 0.12 0.00 -0.55 8.28 7.98 1aivA1 THR 525 HA 0.13 0.11 0.40 -0.75 4.39 4.27 1aivA1 THR 525 HB 0.10 0.03 0.07 -0.04 4.32 4.48 1aivA1 THR 525 HG23 0.14 0.02 -0.02 -0.04 1.22 1.32 1aivA1 GLY 526 H 0.04 0.07 -0.62 -0.55 8.43 7.38 1aivA1 GLY 526 HA2 -0.07 0.15 0.36 -0.51 4.01 3.93 1aivA1 GLY 526 HA3 0.00 0.13 -0.05 -0.51 4.01 3.58 1aivA1 ALA 527 H -0.06 0.47 -0.33 -0.55 8.40 7.93 1aivA1 ALA 527 HA -0.18 0.05 0.23 -0.75 4.34 3.68 1aivA1 ALA 527 HB3 -0.02 0.05 -0.24 -0.04 1.41 1.16 1aivA1 LEU 528 H -0.04 0.27 -0.68 -0.55 8.37 7.37 1aivA1 LEU 528 HA -0.12 0.04 0.45 -0.75 4.35 3.97 1aivA1 LEU 528 HB2 -0.05 -0.04 -0.03 -0.04 1.64 1.49 1aivA1 LEU 528 HB3 0.10 0.12 0.13 -0.04 1.64 1.95 1aivA1 LEU 528 HG 0.09 0.02 -0.31 -0.04 1.64 1.40 1aivA1 LEU 528 HD13 -0.57 -0.02 -0.08 -0.04 0.93 0.23 1aivA1 LEU 528 HD23 -0.08 -0.02 -0.11 -0.04 0.89 0.64 1aivA1 ARG 529 H -0.17 0.70 -0.05 -0.55 8.46 8.38 1aivA1 ARG 529 HA -0.34 -0.05 0.30 -0.75 4.34 3.49 1aivA1 ARG 529 HB2 -1.16 0.03 0.19 -0.04 1.90 0.91 1aivA1 ARG 529 HB3 -0.93 0.14 0.17 -0.04 1.80 1.14 1aivA1 ARG 529 HG2 -0.86 -0.03 -0.04 -0.04 1.67 0.70 1aivA1 ARG 529 HG3 -3.22 -0.10 0.03 -0.04 1.67 -1.66 1aivA1 ARG 529 HD2 -1.14 -0.02 0.01 -0.04 3.22 2.03 1aivA1 ARG 529 HD3 -0.39 0.04 -0.05 -0.04 3.22 2.79 1aivA1 CYS 530 H -0.67 0.47 -0.36 -0.55 8.50 7.39 1aivA1 CYS 530 HA -0.55 -0.02 0.24 -0.75 4.58 3.50 1aivA1 CYS 530 HB2 -0.73 -0.03 0.07 -0.04 2.97 2.24 1aivA1 CYS 530 HB3 -0.29 0.50 0.13 -0.04 2.97 3.27 1aivA1 LEU 531 H -0.15 0.36 -0.35 -0.55 8.37 7.67 1aivA1 LEU 531 HA -0.04 -0.06 0.14 -0.75 4.35 3.63 1aivA1 LEU 531 HB2 -0.10 0.01 0.06 -0.04 1.64 1.58 1aivA1 LEU 531 HB3 0.02 0.02 -0.14 -0.04 1.64 1.50 1aivA1 LEU 531 HG -0.09 -0.17 -0.42 -0.04 1.64 0.92 1aivA1 LEU 531 HD13 -0.04 0.06 -0.21 -0.04 0.93 0.69 1aivA1 LEU 531 HD23 0.03 0.05 -0.42 -0.04 0.89 0.51 1aivA1 VAL 532 H 0.01 0.40 -0.25 -0.55 8.24 7.85 1aivA1 VAL 532 HA 0.16 -0.01 0.34 -0.75 4.13 3.86 1aivA1 VAL 532 HB 0.09 0.08 0.12 -0.04 2.12 2.38 1aivA1 VAL 532 HG13 0.23 -0.03 -0.09 -0.04 0.97 1.03 1aivA1 VAL 532 HG23 0.37 0.06 -0.07 -0.04 0.95 1.28 1aivA1 GLU 533 H -0.05 0.50 -0.05 -0.55 8.60 8.46 1aivA1 GLU 533 HA 0.03 0.09 0.61 -0.75 4.29 4.27 1aivA1 GLU 533 HB2 0.08 -0.03 -0.02 -0.04 2.09 2.08 1aivA1 GLU 533 HB3 0.03 -0.03 0.01 -0.04 1.99 1.96 1aivA1 GLU 533 HG2 -0.08 -0.05 -0.05 -0.04 2.34 2.13 1aivA1 GLU 533 HG3 -0.18 -0.07 -0.13 -0.04 2.34 1.92 1aivA1 LYS 534 H 0.02 0.58 0.04 -0.55 8.42 8.51 1aivA1 LYS 534 HA 0.03 0.20 1.00 -0.75 4.32 4.80 1aivA1 LYS 534 HB2 0.10 -0.15 0.12 -0.04 1.87 1.90 1aivA1 LYS 534 HB3 0.05 -0.04 -0.03 -0.04 1.79 1.73 1aivA1 LYS 534 HG2 0.09 -0.13 -0.52 -0.04 1.46 0.87 1aivA1 LYS 534 HG3 0.14 -0.01 -0.04 -0.04 1.46 1.51 1aivA1 LYS 534 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.62 1aivA1 LYS 534 HD3 0.03 0.05 -0.04 -0.04 1.68 1.68 1aivA1 LYS 534 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.85 1aivA1 LYS 534 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1aivA1 GLY 535 H 0.02 0.12 0.03 -0.55 8.43 8.05 1aivA1 GLY 535 HA2 -0.01 -0.09 0.21 -0.51 4.01 3.62 1aivA1 GLY 535 HA3 -0.04 -0.04 0.11 -0.51 4.01 3.52 1aivA1 ASP 536 H -0.02 0.56 0.33 -0.55 8.40 8.71 1aivA1 ASP 536 HA 0.02 0.21 0.88 -0.75 4.63 4.98 1aivA1 ASP 536 HB2 0.03 0.03 0.17 -0.04 2.71 2.90 1aivA1 ASP 536 HB3 0.03 -0.11 0.22 -0.04 2.70 2.80 1aivA1 VAL 537 H -0.10 0.16 0.15 -0.55 8.24 7.90 1aivA1 VAL 537 HA -0.08 0.26 0.53 -0.75 4.13 4.08 1aivA1 VAL 537 HB -0.04 0.06 -0.15 -0.04 2.12 1.95 1aivA1 VAL 537 HG13 -0.33 -0.02 -0.14 -0.04 0.97 0.44 1aivA1 VAL 537 HG23 -0.17 0.02 -0.18 -0.04 0.95 0.57 1aivA1 ALA 538 H -0.20 0.61 0.26 -0.55 8.40 8.53 1aivA1 ALA 538 HA -0.35 0.24 1.07 -0.75 4.34 4.55 1aivA1 ALA 538 HB3 -0.14 -0.01 -0.05 -0.04 1.41 1.17 1aivA1 PHE 539 H -0.21 0.68 0.34 -0.55 8.34 8.60 1aivA1 PHE 539 HA -0.02 0.22 0.93 -0.75 4.62 4.99 1aivA1 PHE 539 HB2 -0.31 -0.00 0.32 -0.04 3.15 3.12 1aivA1 PHE 539 HB3 -0.09 0.08 0.09 -0.04 3.06 3.09 1aivA1 PHE 539 HD2 -0.89 0.05 -0.03 -0.04 7.28 6.37 1aivA1 PHE 539 HE2 0.05 0.01 -0.08 -0.04 7.38 7.32 1aivA1 PHE 539 HZ 0.13 0.05 -0.09 -0.04 7.32 7.37 1aivA1 ILE 540 H 0.14 0.51 0.35 -0.55 8.25 8.70 1aivA1 ILE 540 HA 0.30 0.01 0.75 -0.75 4.18 4.49 1aivA1 ILE 540 HB 0.01 -0.17 0.10 -0.04 1.89 1.79 1aivA1 ILE 540 HG12 0.01 0.05 -0.32 -0.04 1.49 1.20 1aivA1 ILE 540 HG13 -0.04 0.06 -0.10 -0.04 1.21 1.08 1aivA1 ILE 540 HG23 0.34 0.04 -0.20 -0.04 0.93 1.07 1aivA1 ILE 540 HD13 -0.07 0.01 -0.20 -0.04 0.88 0.58 1aivA1 GLN 541 H -0.38 0.02 0.15 -0.55 8.47 7.71 1aivA1 GLN 541 HA 0.07 0.33 0.57 -0.75 4.36 4.58 1aivA1 GLN 541 HB2 -0.60 -0.02 0.14 -0.04 2.15 1.63 1aivA1 GLN 541 HB3 -0.39 -0.06 -0.05 -0.04 2.02 1.48 1aivA1 GLN 541 HG2 0.17 -0.32 0.26 -0.04 2.40 2.47 1aivA1 GLN 541 HG3 0.11 0.09 0.10 -0.04 2.39 2.64 1aivA1 GLN 541 HE21 -0.06 0.10 -0.00 -0.04 6.97 6.97 1aivA1 GLN 541 HE22 0.08 0.02 0.04 -0.04 7.69 7.79 1aivA1 HIS 542 H 0.31 0.27 0.27 -0.55 8.41 8.71 1aivA1 HIS 542 HA -0.00 0.15 0.40 -0.75 4.63 4.42 1aivA1 HIS 542 HB2 -0.04 0.04 0.09 -0.04 3.26 3.32 1aivA1 HIS 542 HB3 0.28 0.01 0.18 -0.04 3.20 3.62 1aivA1 HIS 542 HD2 0.16 -0.01 0.23 -0.04 6.97 7.31 1aivA1 HIS 542 HE1 0.02 0.08 -0.02 -0.04 7.75 7.79 1aivA1 SER 543 H -1.30 0.10 -0.04 -0.55 8.46 6.67 1aivA1 SER 543 HA -0.38 0.15 0.50 -0.75 4.49 4.00 1aivA1 SER 543 HB2 -0.33 0.03 0.16 -0.04 3.95 3.76 1aivA1 SER 543 HB3 -0.60 0.07 0.04 -0.04 3.93 3.40 1aivA1 THR 544 H -0.24 0.51 -0.78 -0.55 8.28 7.22 1aivA1 THR 544 HA -0.21 0.07 0.35 -0.75 4.39 3.84 1aivA1 THR 544 HB -0.25 -0.15 -0.02 -0.04 4.32 3.87 1aivA1 THR 544 HG23 -0.14 0.08 -0.18 -0.04 1.22 0.94 1aivA1 VAL 545 H -0.16 0.20 -0.18 -0.55 8.24 7.55 1aivA1 VAL 545 HA -0.14 0.13 0.39 -0.75 4.13 3.76 1aivA1 VAL 545 HB -0.05 -0.03 0.08 -0.04 2.12 2.08 1aivA1 VAL 545 HG13 0.15 0.01 -0.07 -0.04 0.97 1.02 1aivA1 VAL 545 HG23 -0.17 0.04 -0.01 -0.04 0.95 0.78 1aivA1 GLU 546 H -0.12 0.08 -0.14 -0.55 8.60 7.88 1aivA1 GLU 546 HA -0.04 0.05 0.27 -0.75 4.29 3.81 1aivA1 GLU 546 HB2 -0.12 -0.09 0.07 -0.04 2.09 1.91 1aivA1 GLU 546 HB3 -0.11 0.09 -0.05 -0.04 1.99 1.87 1aivA1 GLU 546 HG2 -0.04 -0.03 0.00 -0.04 2.34 2.23 1aivA1 GLU 546 HG3 -0.06 -0.02 -0.02 -0.04 2.34 2.20 1aivA1 GLU 547 H -0.12 0.20 -0.50 -0.55 8.60 7.63 1aivA1 GLU 547 HA -0.08 0.05 0.29 -0.75 4.29 3.79 1aivA1 GLU 547 HB2 -0.09 0.15 -0.01 -0.04 2.09 2.10 1aivA1 GLU 547 HB3 -0.07 -0.04 -0.00 -0.04 1.99 1.83 1aivA1 GLU 547 HG2 -0.11 -0.02 0.03 -0.04 2.34 2.19 1aivA1 GLU 547 HG3 -0.16 0.55 0.16 -0.04 2.34 2.84 1aivA1 ASN 548 H -0.07 0.34 -0.34 -0.55 8.53 7.91 1aivA1 ASN 548 HA -0.12 0.05 0.93 -0.75 4.76 4.86 1aivA1 ASN 548 HB2 -0.09 0.06 0.07 -0.04 2.88 2.87 1aivA1 ASN 548 HB3 -0.24 -0.05 0.03 -0.04 2.79 2.48 1aivA1 ASN 548 HD21 -0.04 -0.12 -0.05 -0.04 7.03 6.77 1aivA1 ASN 548 HD22 -0.08 0.16 0.01 -0.04 7.74 7.79 1aivA1 THR 549 H -0.03 0.55 0.16 -0.55 8.28 8.41 1aivA1 THR 549 HA -0.02 0.23 0.45 -0.75 4.39 4.29 1aivA1 THR 549 HB 0.03 -0.18 0.06 -0.04 4.32 4.19 1aivA1 THR 549 HG23 0.17 0.01 -0.20 -0.04 1.22 1.17 1aivA1 GLY 550 H -0.02 0.35 0.30 -0.55 8.43 8.52 1aivA1 GLY 550 HA2 -0.02 -0.03 0.37 -0.51 4.01 3.83 1aivA1 GLY 550 HA3 -0.03 0.15 0.74 -0.51 4.01 4.36 1aivA1 GLY 551 H -0.05 0.16 -0.00 -0.55 8.43 7.99 1aivA1 GLY 551 HA2 -0.06 0.28 0.28 -0.51 4.01 4.01 1aivA1 GLY 551 HA3 -0.04 0.08 0.73 -0.51 4.01 4.26 1aivA1 LYS 552 H -0.06 0.12 -0.48 -0.55 8.42 7.45 1aivA1 LYS 552 HA -0.06 0.01 0.31 -0.75 4.32 3.83 1aivA1 LYS 552 HB2 -0.06 0.18 -0.22 -0.04 1.87 1.73 1aivA1 LYS 552 HB3 -0.08 0.01 -0.09 -0.04 1.79 1.60 1aivA1 LYS 552 HG2 -0.05 -0.05 -0.05 -0.04 1.46 1.26 1aivA1 LYS 552 HG3 -0.05 -0.08 -0.05 -0.04 1.46 1.25 1aivA1 LYS 552 HD2 -0.06 0.12 -0.07 -0.04 1.69 1.64 1aivA1 LYS 552 HD3 -0.05 -0.15 -0.04 -0.04 1.68 1.40 1aivA1 LYS 552 HE2 -0.04 -0.11 -0.07 -0.04 2.99 2.72 1aivA1 LYS 552 HE3 -0.04 -0.09 -0.06 -0.04 2.99 2.77 1aivA1 ASN 553 H -0.13 0.41 0.21 -0.55 8.53 8.47 1aivA1 ASN 553 HA -0.13 0.05 0.56 -0.75 4.76 4.49 1aivA1 ASN 553 HB2 -0.20 0.02 0.16 -0.04 2.88 2.82 1aivA1 ASN 553 HB3 -0.36 -0.05 0.14 -0.04 2.79 2.48 1aivA1 ASN 553 HD21 -0.15 -0.01 -0.04 -0.04 7.03 6.79 1aivA1 ASN 553 HD22 -0.30 -0.01 -0.02 -0.04 7.74 7.37 1aivA1 LYS 554 H -0.10 0.24 0.13 -0.55 8.42 8.14 1aivA1 LYS 554 HA -0.11 0.17 0.69 -0.75 4.32 4.31 1aivA1 LYS 554 HB2 -0.05 -0.06 0.23 -0.04 1.87 1.95 1aivA1 LYS 554 HB3 -0.05 -0.04 0.13 -0.04 1.79 1.79 1aivA1 LYS 554 HG2 -0.06 0.13 -0.06 -0.04 1.46 1.43 1aivA1 LYS 554 HG3 -0.06 0.20 0.05 -0.04 1.46 1.62 1aivA1 LYS 554 HD2 -0.03 0.03 0.05 -0.04 1.69 1.69 1aivA1 LYS 554 HD3 -0.03 -0.08 0.06 -0.04 1.68 1.58 1aivA1 LYS 554 HE2 -0.03 -0.05 0.02 -0.04 2.99 2.89 1aivA1 LYS 554 HE3 -0.03 0.06 0.02 -0.04 2.99 2.99 1aivA1 ALA 555 H -0.28 0.18 -0.27 -0.55 8.40 7.49 1aivA1 ALA 555 HA -0.04 0.31 0.84 -0.75 4.34 4.70 1aivA1 ALA 555 HB3 -0.35 -0.05 0.06 -0.04 1.41 1.03 1aivA1 ASP 556 H 0.21 0.18 0.13 -0.55 8.40 8.38 1aivA1 ASP 556 HA 0.08 0.17 0.50 -0.75 4.63 4.63 1aivA1 ASP 556 HB2 0.16 0.07 0.08 -0.04 2.71 2.98 1aivA1 ASP 556 HB3 0.14 0.04 0.11 -0.04 2.70 2.94 1aivA1 TRP 557 H -0.00 -0.16 -0.30 -0.55 7.97 6.96 1aivA1 TRP 557 HA 0.02 0.30 0.90 -0.75 4.62 5.08 1aivA1 TRP 557 HB2 0.04 0.06 -0.04 -0.04 3.23 3.25 1aivA1 TRP 557 HB3 0.04 0.09 -0.04 -0.04 3.23 3.28 1aivA1 TRP 557 HD1 0.03 -0.10 0.03 -0.04 7.22 7.15 1aivA1 TRP 557 HE1 0.03 0.04 0.03 -0.04 10.20 10.27 1aivA1 TRP 557 HE3 0.04 0.07 -0.10 -0.04 7.59 7.56 1aivA1 TRP 557 HZ2 0.01 0.01 -0.05 -0.04 7.44 7.37 1aivA1 TRP 557 HZ3 -0.02 0.01 -0.15 -0.04 7.13 6.93 1aivA1 TRP 557 HH2 -0.03 0.05 -0.03 -0.04 7.19 7.14 1aivA1 ALA 558 H -1.26 -0.04 -0.01 -0.55 8.40 6.55 1aivA1 ALA 558 HA -0.21 0.05 0.22 -0.75 4.34 3.65 1aivA1 ALA 558 HB3 -0.78 -0.01 -0.00 -0.04 1.41 0.57 1aivA1 LYS 559 H -0.21 0.03 -0.31 -0.55 8.42 7.37 1aivA1 LYS 559 HA -0.10 0.06 0.34 -0.75 4.32 3.87 1aivA1 LYS 559 HB2 -0.06 0.26 0.05 -0.04 1.87 2.08 1aivA1 LYS 559 HB3 -0.03 -0.10 -0.05 -0.04 1.79 1.57 1aivA1 LYS 559 HG2 -0.03 0.02 -0.22 -0.04 1.46 1.19 1aivA1 LYS 559 HG3 -0.04 -0.01 -0.02 -0.04 1.46 1.36 1aivA1 LYS 559 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 1aivA1 LYS 559 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.57 1aivA1 LYS 559 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.87 1aivA1 LYS 559 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1aivA1 ASN 560 H -0.03 0.08 -0.24 -0.55 8.53 7.79 1aivA1 ASN 560 HA -0.03 0.05 0.39 -0.75 4.76 4.42 1aivA1 ASN 560 HB2 -0.01 -0.08 0.11 -0.04 2.88 2.86 1aivA1 ASN 560 HB3 -0.02 -0.03 -0.02 -0.04 2.79 2.69 1aivA1 ASN 560 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.95 1aivA1 ASN 560 HD22 -0.02 0.04 -0.11 -0.04 7.74 7.61 1aivA1 LEU 561 H -0.02 0.06 0.02 -0.55 8.37 7.88 1aivA1 LEU 561 HA -0.05 -0.08 0.38 -0.75 4.35 3.84 1aivA1 LEU 561 HB2 -0.02 0.20 -0.00 -0.04 1.64 1.77 1aivA1 LEU 561 HB3 0.05 -0.10 -0.18 -0.04 1.64 1.37 1aivA1 LEU 561 HG 0.04 0.00 -0.02 -0.04 1.64 1.62 1aivA1 LEU 561 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 1aivA1 LEU 561 HD23 0.18 -0.05 -0.14 -0.04 0.89 0.85 1aivA1 GLN 562 H -0.10 0.21 0.15 -0.55 8.47 8.18 1aivA1 GLN 562 HA -0.02 0.12 0.95 -0.75 4.36 4.65 1aivA1 GLN 562 HB2 -0.03 -0.07 0.10 -0.04 2.15 2.10 1aivA1 GLN 562 HB3 -0.04 0.18 0.03 -0.04 2.02 2.16 1aivA1 GLN 562 HG2 -0.07 0.04 0.01 -0.04 2.40 2.34 1aivA1 GLN 562 HG3 -0.09 -0.08 -0.10 -0.04 2.39 2.08 1aivA1 GLN 562 HE21 -0.03 0.02 0.00 -0.04 6.97 6.92 1aivA1 GLN 562 HE22 -0.05 0.05 -0.03 -0.04 7.69 7.62 1aivA1 MET 563 H 0.02 0.23 0.12 -0.55 8.47 8.30 1aivA1 MET 563 HA 0.23 0.10 0.43 -0.75 4.52 4.52 1aivA1 MET 563 HB2 0.12 0.02 0.15 -0.04 2.15 2.39 1aivA1 MET 563 HB3 0.11 -0.00 0.04 -0.04 2.03 2.13 1aivA1 MET 563 HG2 0.02 0.01 0.04 -0.04 2.63 2.67 1aivA1 MET 563 HG3 0.03 0.06 -0.19 -0.04 2.56 2.42 1aivA1 MET 563 HE3 -0.01 -0.00 -0.07 -0.04 2.10 1.97 1aivA1 ASP 564 H -0.05 -0.07 -1.13 -0.55 8.40 6.61 1aivA1 ASP 564 HA -0.02 0.12 0.47 -0.75 4.63 4.44 1aivA1 ASP 564 HB2 -0.05 0.05 0.03 -0.04 2.71 2.69 1aivA1 ASP 564 HB3 -0.03 0.05 0.14 -0.04 2.70 2.83 1aivA1 ASP 565 H -0.20 -0.13 -1.07 -0.55 8.40 6.45 1aivA1 ASP 565 HA -0.17 0.14 0.74 -0.75 4.63 4.58 1aivA1 ASP 565 HB2 -0.87 0.01 -0.02 -0.04 2.71 1.79 1aivA1 ASP 565 HB3 -0.37 -0.04 0.15 -0.04 2.70 2.40 1aivA1 PHE 566 H -0.06 0.24 0.07 -0.55 8.34 8.03 1aivA1 PHE 566 HA 0.01 0.25 1.03 -0.75 4.62 5.15 1aivA1 PHE 566 HB2 -0.00 -0.09 0.13 -0.04 3.15 3.15 1aivA1 PHE 566 HB3 0.01 0.06 0.04 -0.04 3.06 3.13 1aivA1 PHE 566 HD2 0.00 0.01 -0.06 -0.04 7.28 7.19 1aivA1 PHE 566 HE2 0.02 0.03 -0.18 -0.04 7.38 7.21 1aivA1 PHE 566 HZ 0.07 0.02 -0.14 -0.04 7.32 7.23 1aivA1 GLU 567 H 0.19 1.08 0.28 -0.55 8.60 9.61 1aivA1 GLU 567 HA 0.09 -0.07 0.85 -0.75 4.29 4.40 1aivA1 GLU 567 HB2 0.07 0.10 -0.24 -0.04 2.09 1.99 1aivA1 GLU 567 HB3 0.06 0.16 -0.07 -0.04 1.99 2.09 1aivA1 GLU 567 HG2 0.05 -0.01 -0.09 -0.04 2.34 2.25 1aivA1 GLU 567 HG3 0.05 -0.07 -0.53 -0.04 2.34 1.75 1aivA1 LEU 568 H 0.05 0.51 0.18 -0.55 8.37 8.57 1aivA1 LEU 568 HA 0.06 0.05 0.65 -0.75 4.35 4.35 1aivA1 LEU 568 HB2 0.03 -0.02 -0.20 -0.04 1.64 1.41 1aivA1 LEU 568 HB3 0.02 0.10 -0.08 -0.04 1.64 1.63 1aivA1 LEU 568 HG 0.05 -0.13 -0.34 -0.04 1.64 1.18 1aivA1 LEU 568 HD13 0.03 0.09 -0.32 -0.04 0.93 0.69 1aivA1 LEU 568 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.76 1aivA1 LEU 569 H 0.08 0.27 0.23 -0.55 8.37 8.40 1aivA1 LEU 569 HA 0.09 0.24 1.01 -0.75 4.35 4.93 1aivA1 LEU 569 HB2 0.14 0.07 -0.06 -0.04 1.64 1.75 1aivA1 LEU 569 HB3 0.22 -0.06 0.20 -0.04 1.64 1.95 1aivA1 LEU 569 HG 0.39 -0.08 -0.27 -0.04 1.64 1.63 1aivA1 LEU 569 HD13 0.15 -0.02 0.03 -0.04 0.93 1.05 1aivA1 LEU 569 HD23 0.25 -0.05 -0.25 -0.04 0.89 0.80 1aivA1 CYS 570 H 0.02 0.70 0.16 -0.55 8.50 8.84 1aivA1 CYS 570 HA -0.17 0.12 0.68 -0.75 4.58 4.46 1aivA1 CYS 570 HB2 -0.05 -0.17 0.02 -0.04 2.97 2.72 1aivA1 CYS 570 HB3 -0.11 0.01 0.07 -0.04 2.97 2.91 1aivA1 THR 571 H -0.47 0.24 0.11 -0.55 8.28 7.61 1aivA1 THR 571 HA -1.50 0.06 0.28 -0.75 4.39 2.47 1aivA1 THR 571 HB -0.75 0.07 0.13 -0.04 4.32 3.74 1aivA1 THR 571 HG23 -1.03 0.02 0.09 -0.04 1.22 0.25 1aivA1 ASP 572 H -0.11 -0.02 -0.94 -0.55 8.40 6.78 1aivA1 ASP 572 HA 0.03 0.30 0.92 -0.75 4.63 5.12 1aivA1 ASP 572 HB2 -0.03 -0.06 -0.00 -0.04 2.71 2.58 1aivA1 ASP 572 HB3 -0.00 0.02 0.17 -0.04 2.70 2.84 1aivA1 GLY 573 H 0.08 0.74 0.01 -0.55 8.43 8.71 1aivA1 GLY 573 HA2 0.13 -0.13 0.36 -0.51 4.01 3.86 1aivA1 GLY 573 HA3 0.07 0.21 0.78 -0.51 4.01 4.56 1aivA1 ARG 574 H 0.02 0.13 -0.47 -0.55 8.46 7.59 1aivA1 ARG 574 HA 0.02 0.03 0.27 -0.75 4.34 3.91 1aivA1 ARG 574 HB2 -0.02 -0.11 0.08 -0.04 1.90 1.81 1aivA1 ARG 574 HB3 -0.00 0.05 -0.04 -0.04 1.80 1.76 1aivA1 ARG 574 HG2 0.00 0.05 0.01 -0.04 1.67 1.69 1aivA1 ARG 574 HG3 -0.00 0.01 -0.04 -0.04 1.67 1.59 1aivA1 ARG 574 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 1aivA1 ARG 574 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 1aivA1 ARG 575 H 0.03 0.12 0.11 -0.55 8.46 8.17 1aivA1 ARG 575 HA 0.05 0.23 0.91 -0.75 4.34 4.77 1aivA1 ARG 575 HB2 0.04 0.03 0.17 -0.04 1.90 2.10 1aivA1 ARG 575 HB3 0.03 -0.08 0.24 -0.04 1.80 1.95 1aivA1 ARG 575 HG2 0.05 -0.03 -0.06 -0.04 1.67 1.58 1aivA1 ARG 575 HG3 0.06 0.01 0.01 -0.04 1.67 1.71 1aivA1 ARG 575 HD2 0.04 0.01 -0.00 -0.04 3.22 3.23 1aivA1 ARG 575 HD3 0.03 -0.06 0.00 -0.04 3.22 3.16 1aivA1 ALA 576 H 0.02 0.27 -0.07 -0.55 8.40 8.06 1aivA1 ALA 576 HA 0.01 0.02 0.45 -0.75 4.34 4.06 1aivA1 ALA 576 HB3 -0.01 -0.00 -0.08 -0.04 1.41 1.28 1aivA1 ASN 577 H 0.01 0.12 0.12 -0.55 8.53 8.24 1aivA1 ASN 577 HA 0.03 0.15 0.54 -0.75 4.76 4.73 1aivA1 ASN 577 HB2 0.02 0.08 0.13 -0.04 2.88 3.07 1aivA1 ASN 577 HB3 0.02 -0.07 0.05 -0.04 2.79 2.75 1aivA1 ASN 577 HD21 0.02 0.02 0.01 -0.04 7.03 7.03 1aivA1 ASN 577 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1aivA1 VAL 578 H 0.06 0.32 0.22 -0.55 8.24 8.29 1aivA1 VAL 578 HA 0.06 0.06 0.25 -0.75 4.13 3.74 1aivA1 VAL 578 HB 0.05 -0.05 0.01 -0.04 2.12 2.09 1aivA1 VAL 578 HG13 0.06 -0.01 -0.04 -0.04 0.97 0.93 1aivA1 VAL 578 HG23 0.08 0.08 0.17 -0.04 0.95 1.23 1aivA1 MET 579 H 0.07 0.10 -0.29 -0.55 8.47 7.80 1aivA1 MET 579 HA 0.20 0.02 0.29 -0.75 4.52 4.28 1aivA1 MET 579 HB2 0.07 0.03 -0.00 -0.04 2.15 2.20 1aivA1 MET 579 HB3 0.12 0.02 0.13 -0.04 2.03 2.25 1aivA1 MET 579 HG2 0.06 -0.07 -0.01 -0.04 2.63 2.57 1aivA1 MET 579 HG3 0.05 0.04 0.00 -0.04 2.56 2.61 1aivA1 MET 579 HE3 0.10 -0.01 -0.03 -0.04 2.10 2.12 1aivA1 ASP 580 H 0.11 0.60 -0.69 -0.55 8.40 7.88 1aivA1 ASP 580 HA -0.08 0.15 0.87 -0.75 4.63 4.82 1aivA1 ASP 580 HB2 -0.02 0.06 -0.03 -0.04 2.71 2.69 1aivA1 ASP 580 HB3 -0.06 -0.09 0.07 -0.04 2.70 2.58 1aivA1 TYR 581 H 0.82 0.00 -0.27 -0.55 8.29 8.28 1aivA1 TYR 581 HA -0.14 0.12 0.15 -0.75 4.56 3.93 1aivA1 TYR 581 HB2 -0.33 -0.02 -0.03 -0.04 3.06 2.65 1aivA1 TYR 581 HB3 0.03 -0.01 0.07 -0.04 2.98 3.04 1aivA1 TYR 581 HD2 -0.09 -0.01 -0.13 -0.04 7.15 6.88 1aivA1 TYR 581 HE2 0.04 0.06 -0.00 -0.04 6.85 6.91 1aivA1 ARG 582 H -0.51 0.04 -0.54 -0.55 8.46 6.89 1aivA1 ARG 582 HA -0.92 0.06 0.29 -0.75 4.34 3.01 1aivA1 ARG 582 HB2 -0.28 0.00 0.00 -0.04 1.90 1.59 1aivA1 ARG 582 HB3 -0.24 0.04 -0.02 -0.04 1.80 1.54 1aivA1 ARG 582 HG2 -0.73 -0.08 -0.01 -0.04 1.67 0.81 1aivA1 ARG 582 HG3 -0.33 0.05 -0.01 -0.04 1.67 1.34 1aivA1 ARG 582 HD2 -0.46 -0.04 -0.09 -0.04 3.22 2.59 1aivA1 ARG 582 HD3 -0.18 0.01 -0.03 -0.04 3.22 2.98 1aivA1 GLU 583 H -0.19 0.16 -0.13 -0.55 8.60 7.89 1aivA1 GLU 583 HA -0.11 0.16 0.71 -0.75 4.29 4.30 1aivA1 GLU 583 HB2 -0.09 -0.02 0.11 -0.04 2.09 2.04 1aivA1 GLU 583 HB3 -0.07 -0.00 0.22 -0.04 1.99 2.10 1aivA1 GLU 583 HG2 -0.07 0.03 0.02 -0.04 2.34 2.29 1aivA1 GLU 583 HG3 -0.10 -0.05 -0.09 -0.04 2.34 2.07 1aivA1 CYS 584 H -0.16 0.25 -0.70 -0.55 8.50 7.35 1aivA1 CYS 584 HA -0.09 -0.00 0.28 -0.75 4.58 4.01 1aivA1 CYS 584 HB2 -0.05 0.25 -0.01 -0.04 2.97 3.12 1aivA1 CYS 584 HB3 -0.04 -0.01 -0.24 -0.04 2.97 2.64 1aivA1 ASN 585 H -0.10 0.20 0.11 -0.55 8.53 8.19 1aivA1 ASN 585 HA -0.00 0.12 0.93 -0.75 4.76 5.06 1aivA1 ASN 585 HB2 0.20 -0.16 0.11 -0.04 2.88 2.98 1aivA1 ASN 585 HB3 -0.26 0.49 0.12 -0.04 2.79 3.10 1aivA1 ASN 585 HD21 0.07 -0.02 -0.01 -0.04 7.03 7.02 1aivA1 ASN 585 HD22 -0.11 -0.08 0.14 -0.04 7.74 7.65 1aivA1 LEU 586 H 0.04 1.42 0.54 -0.55 8.37 9.81 1aivA1 LEU 586 HA -0.18 0.09 0.61 -0.75 4.35 4.12 1aivA1 LEU 586 HB2 0.01 -0.10 -0.02 -0.04 1.64 1.49 1aivA1 LEU 586 HB3 -0.08 0.00 -0.04 -0.04 1.64 1.48 1aivA1 LEU 586 HG 0.03 -0.07 -0.11 -0.04 1.64 1.45 1aivA1 LEU 586 HD13 0.15 -0.01 -0.32 -0.04 0.93 0.70 1aivA1 LEU 586 HD23 -0.21 0.02 -0.05 -0.04 0.89 0.60 1aivA1 ALA 587 H 0.09 0.12 0.21 -0.55 8.40 8.28 1aivA1 ALA 587 HA 0.06 0.17 0.50 -0.75 4.34 4.31 1aivA1 ALA 587 HB3 0.02 0.04 -0.14 -0.04 1.41 1.29 1aivA1 GLU 588 H 0.09 0.24 0.01 -0.55 8.60 8.40 1aivA1 GLU 588 HA -0.41 0.08 0.64 -0.75 4.29 3.84 1aivA1 GLU 588 HB2 -0.20 0.00 0.01 -0.04 2.09 1.86 1aivA1 GLU 588 HB3 -0.04 -0.02 0.14 -0.04 1.99 2.02 1aivA1 GLU 588 HG2 -0.20 -0.02 -0.07 -0.04 2.34 2.01 1aivA1 GLU 588 HG3 -0.27 0.04 -0.11 -0.04 2.34 1.96 1aivA1 VAL 589 H -0.33 0.34 0.23 -0.55 8.24 7.92 1aivA1 VAL 589 HA -0.23 0.14 0.75 -0.75 4.13 4.04 1aivA1 VAL 589 HB -1.19 0.03 0.09 -0.04 2.12 1.01 1aivA1 VAL 589 HG13 -0.13 0.02 -0.06 -0.04 0.97 0.76 1aivA1 VAL 589 HG23 0.08 -0.03 -0.15 -0.04 0.95 0.82 1aivA1 PRO 590 HA -0.37 0.05 0.40 -0.51 4.44 4.02 1aivA1 PRO 590 HB2 -0.26 0.03 0.02 -0.04 2.28 2.02 1aivA1 PRO 590 HB3 -0.59 0.09 0.19 -0.04 2.02 1.67 1aivA1 PRO 590 HG2 -0.83 -0.03 0.12 -0.04 2.03 1.24 1aivA1 PRO 590 HG3 -0.67 0.21 0.18 -0.04 2.03 1.70 1aivA1 PRO 590 HD2 -0.50 -0.09 0.18 -0.04 3.68 3.22 1aivA1 PRO 590 HD3 -0.86 0.23 0.39 -0.04 3.65 3.37 1aivA1 THR 591 H -0.19 0.13 0.21 -0.55 8.28 7.89 1aivA1 THR 591 HA -0.06 0.06 0.73 -0.75 4.39 4.36 1aivA1 THR 591 HB -0.39 -0.16 0.04 -0.04 4.32 3.78 1aivA1 THR 591 HG23 -0.73 -0.01 -0.00 -0.04 1.22 0.43 1aivA1 HIS 592 H 0.36 0.00 0.09 -0.55 8.41 8.32 1aivA1 HIS 592 HA 0.19 0.14 0.37 -0.75 4.63 4.58 1aivA1 HIS 592 HB2 0.28 -0.07 0.07 -0.04 3.26 3.50 1aivA1 HIS 592 HB3 0.19 -0.02 0.11 -0.04 3.20 3.44 1aivA1 HIS 592 HD2 0.11 0.17 -0.11 -0.04 6.97 7.10 1aivA1 HIS 592 HE1 0.21 -0.07 0.00 -0.04 7.75 7.85 1aivA1 ALA 593 H 0.24 0.27 0.22 -0.55 8.40 8.58 1aivA1 ALA 593 HA 0.24 0.03 0.38 -0.75 4.34 4.24 1aivA1 ALA 593 HB3 0.05 0.06 -0.11 -0.04 1.41 1.37 1aivA1 VAL 594 H 0.16 0.20 -0.02 -0.55 8.24 8.03 1aivA1 VAL 594 HA 0.16 0.64 1.02 -0.75 4.13 5.20 1aivA1 VAL 594 HB 0.17 -0.17 0.26 -0.04 2.12 2.34 1aivA1 VAL 594 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.77 1aivA1 VAL 594 HG23 0.55 0.03 -0.04 -0.04 0.95 1.45 1aivA1 VAL 595 H -0.01 0.34 0.10 -0.55 8.24 8.12 1aivA1 VAL 595 HA -0.11 0.24 0.43 -0.75 4.13 3.94 1aivA1 VAL 595 HB -0.07 -0.04 -0.07 -0.04 2.12 1.89 1aivA1 VAL 595 HG13 -0.12 -0.02 -0.46 -0.04 0.97 0.33 1aivA1 VAL 595 HG23 -0.13 -0.02 -0.31 -0.04 0.95 0.45 1aivA1 VAL 596 H -0.10 0.92 0.31 -0.55 8.24 8.81 1aivA1 VAL 596 HA -0.13 0.18 0.71 -0.75 4.13 4.13 1aivA1 VAL 596 HB -0.12 -0.10 0.17 -0.04 2.12 2.03 1aivA1 VAL 596 HG13 -0.19 0.02 -0.26 -0.04 0.97 0.50 1aivA1 VAL 596 HG23 -0.07 0.01 -0.15 -0.04 0.95 0.70 1aivA1 ARG 597 H -0.10 0.21 0.14 -0.55 8.46 8.16 1aivA1 ARG 597 HA -0.07 0.32 0.95 -0.75 4.34 4.77 1aivA1 ARG 597 HB2 -0.07 0.03 0.12 -0.04 1.90 1.94 1aivA1 ARG 597 HB3 -0.02 -0.09 0.01 -0.04 1.80 1.66 1aivA1 ARG 597 HG2 -0.10 0.08 -0.06 -0.04 1.67 1.55 1aivA1 ARG 597 HG3 -0.14 -0.06 -0.23 -0.04 1.67 1.20 1aivA1 ARG 597 HD2 -0.25 0.23 -0.06 -0.04 3.22 3.10 1aivA1 ARG 597 HD3 -0.08 -0.07 -0.01 -0.04 3.22 3.01 1aivA1 PRO 598 HA -0.03 0.01 0.36 -0.51 4.44 4.27 1aivA1 PRO 598 HB2 -0.03 0.03 0.08 -0.04 2.28 2.31 1aivA1 PRO 598 HB3 -0.03 0.04 0.17 -0.04 2.02 2.16 1aivA1 PRO 598 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.05 1aivA1 PRO 598 HG3 -0.02 0.12 0.13 -0.04 2.03 2.22 1aivA1 PRO 598 HD2 -0.04 0.09 0.28 -0.04 3.68 3.97 1aivA1 PRO 598 HD3 -0.05 0.33 0.32 -0.04 3.65 4.21 1aivA1 GLU 599 H -0.01 0.05 -0.52 -0.55 8.60 7.57 1aivA1 GLU 599 HA -0.04 0.26 1.16 -0.75 4.29 4.92 1aivA1 GLU 599 HB2 -0.03 0.07 0.04 -0.04 2.09 2.13 1aivA1 GLU 599 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.89 1aivA1 GLU 599 HG2 0.06 -0.04 -0.03 -0.04 2.34 2.29 1aivA1 GLU 599 HG3 0.08 0.09 -0.06 -0.04 2.34 2.41 1aivA1 LYS 600 H -0.03 0.25 0.06 -0.55 8.42 8.15 1aivA1 LYS 600 HA -0.02 0.26 0.87 -0.75 4.32 4.67 1aivA1 LYS 600 HB2 -0.04 -0.03 0.11 -0.04 1.87 1.87 1aivA1 LYS 600 HB3 -0.05 -0.04 0.13 -0.04 1.79 1.79 1aivA1 LYS 600 HG2 -0.03 0.03 0.03 -0.04 1.46 1.45 1aivA1 LYS 600 HG3 -0.01 0.03 -0.11 -0.04 1.46 1.33 1aivA1 LYS 600 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.61 1aivA1 LYS 600 HD3 -0.06 -0.06 0.02 -0.04 1.68 1.53 1aivA1 LYS 600 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.91 1aivA1 LYS 600 HE3 -0.04 0.07 -0.04 -0.04 2.99 2.94 1aivA1 ALA 601 H -0.03 0.19 -0.23 -0.55 8.40 7.78 1aivA1 ALA 601 HA -0.03 0.07 0.30 -0.75 4.34 3.92 1aivA1 ALA 601 HB3 -0.02 0.05 0.08 -0.04 1.41 1.47 1aivA1 ASN 602 H -0.01 0.21 0.06 -0.55 8.53 8.23 1aivA1 ASN 602 HA 0.00 0.04 0.34 -0.75 4.76 4.39 1aivA1 ASN 602 HB2 -0.01 0.05 0.02 -0.04 2.88 2.90 1aivA1 ASN 602 HB3 -0.00 0.04 0.05 -0.04 2.79 2.84 1aivA1 ASN 602 HD21 -0.01 0.01 0.05 -0.04 7.03 7.04 1aivA1 ASN 602 HD22 -0.01 -0.02 0.09 -0.04 7.74 7.75 1aivA1 LYS 603 H -0.01 0.13 -0.77 -0.55 8.42 7.21 1aivA1 LYS 603 HA 0.01 0.07 0.72 -0.75 4.32 4.37 1aivA1 LYS 603 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1aivA1 LYS 603 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.71 1aivA1 LYS 603 HG2 -0.01 -0.14 -0.22 -0.04 1.46 1.04 1aivA1 LYS 603 HG3 -0.02 0.20 -0.13 -0.04 1.46 1.47 1aivA1 LYS 603 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1aivA1 LYS 603 HD3 -0.02 0.05 0.02 -0.04 1.68 1.69 1aivA1 LYS 603 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.87 1aivA1 LYS 603 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.99 1aivA1 ILE 604 H -0.01 1.02 0.36 -0.55 8.25 9.07 1aivA1 ILE 604 HA -0.01 0.08 0.66 -0.75 4.18 4.15 1aivA1 ILE 604 HB -0.04 0.39 0.20 -0.04 1.89 2.39 1aivA1 ILE 604 HG12 -0.13 -0.03 -0.06 -0.04 1.49 1.22 1aivA1 ILE 604 HG13 -0.06 -0.09 -0.00 -0.04 1.21 1.01 1aivA1 ILE 604 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.78 1aivA1 ILE 604 HD13 -0.08 0.00 0.05 -0.04 0.88 0.82 1aivA1 ARG 605 H 0.02 0.37 -0.09 -0.55 8.46 8.22 1aivA1 ARG 605 HA 0.09 0.05 0.25 -0.75 4.34 3.98 1aivA1 ARG 605 HB2 0.04 0.15 0.00 -0.04 1.90 2.05 1aivA1 ARG 605 HB3 0.07 -0.02 -0.01 -0.04 1.80 1.80 1aivA1 ARG 605 HG2 0.05 -0.01 -0.12 -0.04 1.67 1.55 1aivA1 ARG 605 HG3 0.02 0.00 -0.23 -0.04 1.67 1.43 1aivA1 ARG 605 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1aivA1 ARG 605 HD3 0.05 -0.03 0.10 -0.04 3.22 3.30 1aivA1 ASP 606 H 0.03 0.18 -0.50 -0.55 8.40 7.56 1aivA1 ASP 606 HA 0.05 0.01 0.32 -0.75 4.63 4.25 1aivA1 ASP 606 HB2 0.02 0.27 0.18 -0.04 2.71 3.14 1aivA1 ASP 606 HB3 0.02 -0.00 0.01 -0.04 2.70 2.69 1aivA1 LEU 607 H 0.04 0.46 -0.19 -0.55 8.37 8.13 1aivA1 LEU 607 HA 0.04 -0.01 0.35 -0.75 4.35 3.97 1aivA1 LEU 607 HB2 0.04 0.16 0.23 -0.04 1.64 2.03 1aivA1 LEU 607 HB3 0.06 -0.00 0.07 -0.04 1.64 1.72 1aivA1 LEU 607 HG 0.01 -0.06 0.14 -0.04 1.64 1.69 1aivA1 LEU 607 HD13 -0.01 0.09 0.14 -0.04 0.93 1.12 1aivA1 LEU 607 HD23 -0.01 -0.01 0.17 -0.04 0.89 1.00 1aivA1 LEU 608 H 0.12 0.47 -0.42 -0.55 8.37 7.99 1aivA1 LEU 608 HA 0.24 0.04 0.42 -0.75 4.35 4.30 1aivA1 LEU 608 HB2 0.18 0.13 0.05 -0.04 1.64 1.96 1aivA1 LEU 608 HB3 0.23 -0.06 -0.06 -0.04 1.64 1.71 1aivA1 LEU 608 HG 0.47 -0.05 -0.07 -0.04 1.64 1.95 1aivA1 LEU 608 HD13 0.45 -0.02 -0.16 -0.04 0.93 1.16 1aivA1 LEU 608 HD23 0.15 0.10 -0.12 -0.04 0.89 0.97 1aivA1 GLU 609 H 0.10 0.55 -0.18 -0.55 8.60 8.52 1aivA1 GLU 609 HA 0.10 -0.06 0.50 -0.75 4.29 4.07 1aivA1 GLU 609 HB2 0.08 0.03 0.03 -0.04 2.09 2.20 1aivA1 GLU 609 HB3 0.06 0.13 0.20 -0.04 1.99 2.35 1aivA1 GLU 609 HG2 0.06 -0.02 -0.07 -0.04 2.34 2.27 1aivA1 GLU 609 HG3 0.07 -0.09 0.02 -0.04 2.34 2.30 1aivA1 ARG 610 H 0.07 0.65 -0.05 -0.55 8.46 8.58 1aivA1 ARG 610 HA 0.05 0.01 0.40 -0.75 4.34 4.03 1aivA1 ARG 610 HB2 0.03 0.10 0.15 -0.04 1.90 2.14 1aivA1 ARG 610 HB3 0.02 0.02 0.02 -0.04 1.80 1.82 1aivA1 ARG 610 HG2 0.02 -0.03 0.02 -0.04 1.67 1.64 1aivA1 ARG 610 HG3 0.03 -0.03 -0.02 -0.04 1.67 1.60 1aivA1 ARG 610 HD2 0.01 0.02 -0.02 -0.04 3.22 3.18 1aivA1 ARG 610 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1aivA1 GLN 611 H 0.08 0.59 -0.02 -0.55 8.47 8.57 1aivA1 GLN 611 HA 0.13 0.02 0.27 -0.75 4.36 4.03 1aivA1 GLN 611 HB2 0.10 0.18 0.09 -0.04 2.15 2.48 1aivA1 GLN 611 HB3 0.35 -0.00 -0.09 -0.04 2.02 2.24 1aivA1 GLN 611 HG2 -0.15 -0.03 -0.04 -0.04 2.40 2.13 1aivA1 GLN 611 HG3 -0.65 0.02 -0.07 -0.04 2.39 1.65 1aivA1 GLN 611 HE21 -0.30 0.13 -0.00 -0.04 6.97 6.76 1aivA1 GLN 611 HE22 -0.48 -0.04 0.02 -0.04 7.69 7.15 1aivA1 GLU 612 H 0.13 0.21 -0.87 -0.55 8.60 7.53 1aivA1 GLU 612 HA 0.11 -0.01 0.20 -0.75 4.29 3.83 1aivA1 GLU 612 HB2 0.11 0.21 0.37 -0.04 2.09 2.74 1aivA1 GLU 612 HB3 0.09 -0.11 0.18 -0.04 1.99 2.11 1aivA1 GLU 612 HG2 0.09 -0.07 -0.08 -0.04 2.34 2.24 1aivA1 GLU 612 HG3 0.12 0.02 -0.11 -0.04 2.34 2.33 1aivA1 LYS 613 H 0.07 0.35 -0.04 -0.55 8.42 8.25 1aivA1 LYS 613 HA 0.05 -0.05 0.35 -0.75 4.32 3.91 1aivA1 LYS 613 HB2 0.04 -0.02 0.06 -0.04 1.87 1.92 1aivA1 LYS 613 HB3 0.03 0.11 0.00 -0.04 1.79 1.89 1aivA1 LYS 613 HG2 0.00 -0.14 0.09 -0.04 1.46 1.37 1aivA1 LYS 613 HG3 0.02 -0.03 -0.09 -0.04 1.46 1.33 1aivA1 LYS 613 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1aivA1 LYS 613 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 1aivA1 LYS 613 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.89 1aivA1 LYS 613 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 1aivA1 ARG 614 H 0.09 0.28 -0.51 -0.55 8.46 7.77 1aivA1 ARG 614 HA -0.04 -0.07 0.50 -0.75 4.34 3.97 1aivA1 ARG 614 HB2 0.18 0.02 0.11 -0.04 1.90 2.17 1aivA1 ARG 614 HB3 0.22 0.01 0.01 -0.04 1.80 2.00 1aivA1 ARG 614 HG2 0.03 -0.10 0.03 -0.04 1.67 1.58 1aivA1 ARG 614 HG3 0.05 0.27 0.02 -0.04 1.67 1.98 1aivA1 ARG 614 HD2 0.03 -0.05 -0.04 -0.04 3.22 3.12 1aivA1 ARG 614 HD3 0.05 -0.01 -0.15 -0.04 3.22 3.07 1aivA1 PHE 615 H 0.26 0.84 -0.17 -0.55 8.34 8.72 1aivA1 PHE 615 HA 0.13 0.14 0.64 -0.75 4.62 4.77 1aivA1 PHE 615 HB2 0.48 -0.01 -0.03 -0.04 3.15 3.55 1aivA1 PHE 615 HB3 0.36 0.22 0.08 -0.04 3.06 3.67 1aivA1 PHE 615 HD2 0.23 -0.12 -0.36 -0.04 7.28 6.99 1aivA1 PHE 615 HE2 0.13 -0.06 -0.06 -0.04 7.38 7.36 1aivA1 PHE 615 HZ 0.07 -0.08 0.04 -0.04 7.32 7.32 1aivA1 GLY 616 H 0.05 0.04 -0.20 -0.55 8.43 7.77 1aivA1 GLY 616 HA2 0.00 0.06 0.63 -0.51 4.01 4.19 1aivA1 GLY 616 HA3 0.06 0.01 0.30 -0.51 4.01 3.87 1aivA1 VAL 617 H 0.13 0.17 0.16 -0.55 8.24 8.15 1aivA1 VAL 617 HA 0.05 0.11 0.43 -0.75 4.13 3.96 1aivA1 VAL 617 HB 0.05 -0.13 0.25 -0.04 2.12 2.25 1aivA1 VAL 617 HG13 0.00 -0.00 -0.04 -0.04 0.97 0.89 1aivA1 VAL 617 HG23 0.16 -0.02 0.26 -0.04 0.95 1.31 1aivA1 ASN 618 H 0.03 0.06 0.03 -0.55 8.53 8.10 1aivA1 ASN 618 HA 0.00 0.17 0.58 -0.75 4.76 4.76 1aivA1 ASN 618 HB2 0.02 -0.13 0.11 -0.04 2.88 2.83 1aivA1 ASN 618 HB3 0.01 0.02 0.06 -0.04 2.79 2.84 1aivA1 ASN 618 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 1aivA1 ASN 618 HD22 0.00 -0.00 -0.04 -0.04 7.74 7.66 1aivA1 GLY 619 H 0.01 0.05 -1.36 -0.55 8.43 6.59 1aivA1 GLY 619 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 1aivA1 GLY 619 HA3 -0.03 0.11 0.12 -0.51 4.01 3.70 1aivA1 SER 620 H -0.07 0.30 0.20 -0.55 8.46 8.35 1aivA1 SER 620 HA -0.05 0.12 0.52 -0.75 4.49 4.33 1aivA1 SER 620 HB2 -0.08 -0.02 0.20 -0.04 3.95 4.01 1aivA1 SER 620 HB3 -0.04 -0.02 0.10 -0.04 3.93 3.93 1aivA1 GLU 621 H -0.22 0.28 0.15 -0.55 8.60 8.26 1aivA1 GLU 621 HA -0.11 0.04 0.44 -0.75 4.29 3.90 1aivA1 GLU 621 HB2 -0.82 0.23 0.25 -0.04 2.09 1.71 1aivA1 GLU 621 HB3 -0.21 -0.07 0.25 -0.04 1.99 1.91 1aivA1 GLU 621 HG2 -0.11 -0.04 0.08 -0.04 2.34 2.23 1aivA1 GLU 621 HG3 -0.20 -0.05 0.20 -0.04 2.34 2.25 1aivA1 LYS 622 H -0.09 0.61 -0.56 -0.55 8.42 7.83 1aivA1 LYS 622 HA -0.04 0.29 0.37 -0.75 4.32 4.18 1aivA1 LYS 622 HB2 -0.03 -0.08 0.09 -0.04 1.87 1.81 1aivA1 LYS 622 HB3 -0.04 0.19 0.02 -0.04 1.79 1.92 1aivA1 LYS 622 HG2 -0.03 0.19 0.08 -0.04 1.46 1.66 1aivA1 LYS 622 HG3 -0.03 -0.08 -0.19 -0.04 1.46 1.12 1aivA1 LYS 622 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1aivA1 LYS 622 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1aivA1 LYS 622 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.87 1aivA1 LYS 622 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.84 1aivA1 SER 623 H -0.03 0.06 -0.54 -0.55 8.46 7.39 1aivA1 SER 623 HA 0.01 0.13 0.68 -0.75 4.49 4.55 1aivA1 SER 623 HB2 0.01 -0.01 0.11 -0.04 3.95 4.01 1aivA1 SER 623 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.92 1aivA1 LYS 624 H 0.04 0.63 -0.09 -0.55 8.42 8.45 1aivA1 LYS 624 HA 0.16 0.12 0.92 -0.75 4.32 4.76 1aivA1 LYS 624 HB2 0.11 0.11 0.23 -0.04 1.87 2.28 1aivA1 LYS 624 HB3 0.45 0.01 0.02 -0.04 1.79 2.23 1aivA1 LYS 624 HG2 0.15 -0.01 0.08 -0.04 1.46 1.63 1aivA1 LYS 624 HG3 0.09 -0.06 -0.04 -0.04 1.46 1.42 1aivA1 LYS 624 HD2 0.16 0.00 0.05 -0.04 1.69 1.86 1aivA1 LYS 624 HD3 0.26 0.01 0.04 -0.04 1.68 1.95 1aivA1 LYS 624 HE2 0.09 -0.01 0.02 -0.04 2.99 3.04 1aivA1 LYS 624 HE3 0.07 -0.03 0.01 -0.04 2.99 2.99 1aivA1 PHE 625 H 0.27 0.46 0.22 -0.55 8.34 8.73 1aivA1 PHE 625 HA 0.14 0.02 0.36 -0.75 4.62 4.39 1aivA1 PHE 625 HB2 0.31 0.08 -0.44 -0.04 3.15 3.06 1aivA1 PHE 625 HB3 0.50 0.11 -0.03 -0.04 3.06 3.59 1aivA1 PHE 625 HD2 0.03 0.20 0.05 -0.04 7.28 7.52 1aivA1 PHE 625 HE2 -0.10 0.01 -0.04 -0.04 7.38 7.21 1aivA1 PHE 625 HZ -0.05 -0.08 -0.01 -0.04 7.32 7.13 1aivA1 MET 626 H 0.40 0.13 0.02 -0.55 8.47 8.47 1aivA1 MET 626 HA 0.27 0.24 0.54 -0.75 4.52 4.81 1aivA1 MET 626 HB2 -0.07 0.08 -0.26 -0.04 2.15 1.85 1aivA1 MET 626 HB3 -0.12 -0.21 0.14 -0.04 2.03 1.80 1aivA1 MET 626 HG2 0.03 0.28 -0.16 -0.04 2.63 2.73 1aivA1 MET 626 HG3 -0.00 0.00 -0.02 -0.04 2.56 2.49 1aivA1 MET 626 HE3 0.21 0.04 0.10 -0.04 2.10 2.42 1aivA1 MET 627 H -0.15 -0.21 0.20 -0.55 8.47 7.76 1aivA1 MET 627 HA -0.55 0.16 0.64 -0.75 4.52 4.01 1aivA1 MET 627 HB2 -0.56 0.00 -0.02 -0.04 2.15 1.53 1aivA1 MET 627 HB3 -1.15 -0.08 -0.12 -0.04 2.03 0.64 1aivA1 MET 627 HG2 -0.59 -0.12 -0.07 -0.04 2.63 1.81 1aivA1 MET 627 HG3 -0.47 0.25 0.18 -0.04 2.56 2.48 1aivA1 MET 627 HE3 0.19 -0.08 -0.49 -0.04 2.10 1.69 1aivA1 PHE 628 H -0.31 0.04 0.20 -0.55 8.34 7.72 1aivA1 PHE 628 HA -0.09 0.18 0.62 -0.75 4.62 4.58 1aivA1 PHE 628 HB2 -0.12 -0.03 0.14 -0.04 3.15 3.10 1aivA1 PHE 628 HB3 -0.10 0.07 0.12 -0.04 3.06 3.11 1aivA1 PHE 628 HD2 -0.08 0.03 -0.01 -0.04 7.28 7.17 1aivA1 PHE 628 HE2 -0.19 -0.05 -0.16 -0.04 7.38 6.95 1aivA1 PHE 628 HZ -0.19 0.01 -0.30 -0.04 7.32 6.80 1aivA1 GLU 629 H -0.05 -0.10 0.02 -0.55 8.60 7.93 1aivA1 GLU 629 HA -0.04 0.01 0.50 -0.75 4.29 4.02 1aivA1 GLU 629 HB2 -0.08 0.03 0.10 -0.04 2.09 2.09 1aivA1 GLU 629 HB3 -0.21 0.04 -0.02 -0.04 1.99 1.76 1aivA1 GLU 629 HG2 -0.13 0.09 -0.03 -0.04 2.34 2.23 1aivA1 GLU 629 HG3 -0.10 -0.21 0.00 -0.04 2.34 1.98 1aivA1 SER 630 H -0.06 -0.13 0.00 -0.55 8.46 7.73 1aivA1 SER 630 HA -0.03 0.09 0.41 -0.75 4.49 4.21 1aivA1 SER 630 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.98 1aivA1 SER 630 HB3 -0.02 0.23 0.14 -0.04 3.93 4.24 1aivA1 GLN 631 H -0.05 0.24 0.08 -0.55 8.47 8.19 1aivA1 GLN 631 HA -0.03 0.07 0.30 -0.75 4.36 3.96 1aivA1 GLN 631 HB2 -0.01 0.15 -0.19 -0.04 2.15 2.06 1aivA1 GLN 631 HB3 -0.01 0.01 0.13 -0.04 2.02 2.10 1aivA1 GLN 631 HG2 0.01 -0.03 -0.05 -0.04 2.40 2.29 1aivA1 GLN 631 HG3 0.00 0.01 -0.10 -0.04 2.39 2.26 1aivA1 GLN 631 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 1aivA1 GLN 631 HE22 0.01 0.00 0.02 -0.04 7.69 7.68 1aivA1 ASN 632 H -0.04 -0.26 -0.88 -0.55 8.53 6.80 1aivA1 ASN 632 HA -0.04 -0.05 0.23 -0.75 4.76 4.15 1aivA1 ASN 632 HB2 -0.03 -0.04 -0.10 -0.04 2.88 2.66 1aivA1 ASN 632 HB3 -0.02 0.31 0.41 -0.04 2.79 3.44 1aivA1 ASN 632 HD21 -0.02 -0.02 0.04 -0.04 7.03 6.99 1aivA1 ASN 632 HD22 -0.02 0.04 0.05 -0.04 7.74 7.77 1aivA1 LYS 633 H -0.02 0.47 0.09 -0.55 8.42 8.40 1aivA1 LYS 633 HA -0.01 0.01 0.58 -0.75 4.32 4.15 1aivA1 LYS 633 HB2 -0.01 0.10 -0.19 -0.04 1.87 1.73 1aivA1 LYS 633 HB3 -0.01 0.06 -0.10 -0.04 1.79 1.70 1aivA1 LYS 633 HG2 -0.01 -0.03 -0.06 -0.04 1.46 1.32 1aivA1 LYS 633 HG3 -0.00 0.09 -0.26 -0.04 1.46 1.24 1aivA1 LYS 633 HD2 0.01 -0.34 0.14 -0.04 1.69 1.46 1aivA1 LYS 633 HD3 0.01 0.11 0.12 -0.04 1.68 1.88 1aivA1 LYS 633 HE2 0.03 0.01 0.01 -0.04 2.99 3.01 1aivA1 LYS 633 HE3 0.07 -0.06 0.03 -0.04 2.99 3.00 1aivA1 ASP 634 H 0.00 0.07 0.08 -0.55 8.40 8.01 1aivA1 ASP 634 HA 0.01 0.20 0.33 -0.75 4.63 4.41 1aivA1 ASP 634 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 1aivA1 ASP 634 HB3 0.04 -0.00 -0.08 -0.04 2.70 2.61 1aivA1 LEU 635 H 0.01 0.50 0.17 -0.55 8.37 8.50 1aivA1 LEU 635 HA -0.03 0.07 0.88 -0.75 4.35 4.51 1aivA1 LEU 635 HB2 -0.04 0.15 0.16 -0.04 1.64 1.87 1aivA1 LEU 635 HB3 -0.07 -0.07 0.02 -0.04 1.64 1.48 1aivA1 LEU 635 HG -0.02 0.06 -0.33 -0.04 1.64 1.31 1aivA1 LEU 635 HD13 -0.02 0.04 -0.10 -0.04 0.93 0.82 1aivA1 LEU 635 HD23 -0.03 -0.06 -0.17 -0.04 0.89 0.58 1aivA1 LEU 636 H -0.06 0.17 -0.08 -0.55 8.37 7.85 1aivA1 LEU 636 HA -0.15 0.01 0.40 -0.75 4.35 3.85 1aivA1 LEU 636 HB2 -0.30 -0.12 -0.11 -0.04 1.64 1.06 1aivA1 LEU 636 HB3 -0.45 0.31 0.29 -0.04 1.64 1.75 1aivA1 LEU 636 HG -1.15 0.01 -0.14 -0.04 1.64 0.31 1aivA1 LEU 636 HD13 -0.05 -0.02 0.14 -0.04 0.93 0.96 1aivA1 LEU 636 HD23 -1.59 0.01 -0.12 -0.04 0.89 -0.85 1aivA1 PHE 637 H -0.07 1.07 -0.10 -0.55 8.34 8.69 1aivA1 PHE 637 HA 0.10 -0.00 0.76 -0.75 4.62 4.72 1aivA1 PHE 637 HB2 -0.17 0.25 0.17 -0.04 3.15 3.36 1aivA1 PHE 637 HB3 0.35 0.04 -0.05 -0.04 3.06 3.36 1aivA1 PHE 637 HD2 -0.16 0.04 -0.03 -0.04 7.28 7.09 1aivA1 PHE 637 HE2 -0.39 0.01 -0.11 -0.04 7.38 6.85 1aivA1 PHE 637 HZ 0.23 0.01 -0.12 -0.04 7.32 7.39 1aivA1 LYS 638 H 0.16 0.07 -0.00 -0.55 8.42 8.10 1aivA1 LYS 638 HA -0.01 -0.05 0.34 -0.75 4.32 3.85 1aivA1 LYS 638 HB2 -0.25 0.02 0.05 -0.04 1.87 1.64 1aivA1 LYS 638 HB3 -0.28 0.04 -0.04 -0.04 1.79 1.46 1aivA1 LYS 638 HG2 -0.36 -0.34 -0.08 -0.04 1.46 0.63 1aivA1 LYS 638 HG3 -0.17 -0.01 0.08 -0.04 1.46 1.32 1aivA1 LYS 638 HD2 -0.84 0.05 -0.03 -0.04 1.69 0.83 1aivA1 LYS 638 HD3 -0.44 0.03 0.01 -0.04 1.68 1.25 1aivA1 LYS 638 HE2 -0.07 -0.01 0.02 -0.04 2.99 2.90 1aivA1 LYS 638 HE3 -0.39 0.01 0.00 -0.04 2.99 2.58 1aivA1 ASP 639 H -0.08 0.02 0.09 -0.55 8.40 7.88 1aivA1 ASP 639 HA 0.01 0.32 0.54 -0.75 4.63 4.75 1aivA1 ASP 639 HB2 -0.07 -0.06 -0.02 -0.04 2.71 2.51 1aivA1 ASP 639 HB3 -0.05 0.02 -0.04 -0.04 2.70 2.59 1aivA1 LEU 640 H -0.30 -0.02 -0.23 -0.55 8.37 7.27 1aivA1 LEU 640 HA -0.25 0.21 0.56 -0.75 4.35 4.12 1aivA1 LEU 640 HB2 -0.28 -0.07 0.06 -0.04 1.64 1.32 1aivA1 LEU 640 HB3 -0.62 -0.06 0.16 -0.04 1.64 1.09 1aivA1 LEU 640 HG -0.19 -0.04 0.04 -0.04 1.64 1.41 1aivA1 LEU 640 HD13 -0.21 -0.01 0.08 -0.04 0.93 0.75 1aivA1 LEU 640 HD23 -0.14 0.03 -0.04 -0.04 0.89 0.70 1aivA1 THR 641 H -0.47 0.51 -0.59 -0.55 8.28 7.18 1aivA1 THR 641 HA -0.42 0.27 0.81 -0.75 4.39 4.30 1aivA1 THR 641 HB -2.84 0.08 -0.07 -0.04 4.32 1.44 1aivA1 THR 641 HG23 -0.34 -0.02 0.02 -0.04 1.22 0.84 1aivA1 LYS 642 H -0.27 0.39 0.26 -0.55 8.42 8.25 1aivA1 LYS 642 HA -0.11 0.18 0.90 -0.75 4.32 4.54 1aivA1 LYS 642 HB2 -0.09 -0.13 0.01 -0.04 1.87 1.62 1aivA1 LYS 642 HB3 -0.05 -0.16 0.02 -0.04 1.79 1.56 1aivA1 LYS 642 HG2 -0.07 0.02 -0.13 -0.04 1.46 1.24 1aivA1 LYS 642 HG3 -0.12 0.15 -0.28 -0.04 1.46 1.16 1aivA1 LYS 642 HD2 -0.16 0.07 -0.28 -0.04 1.69 1.28 1aivA1 LYS 642 HD3 -0.07 -0.14 -0.61 -0.04 1.68 0.81 1aivA1 LYS 642 HE2 -0.11 0.10 -0.37 -0.04 2.99 2.57 1aivA1 LYS 642 HE3 -0.08 0.07 -0.26 -0.04 2.99 2.68 1aivA1 CYS 643 H -0.12 0.06 0.15 -0.55 8.50 8.04 1aivA1 CYS 643 HA 0.01 0.20 0.83 -0.75 4.58 4.87 1aivA1 CYS 643 HB2 -0.07 -0.03 0.01 -0.04 2.97 2.84 1aivA1 CYS 643 HB3 -0.20 -0.00 0.01 -0.04 2.97 2.73 1aivA1 LEU 644 H 0.05 0.06 0.09 -0.55 8.37 8.02 1aivA1 LEU 644 HA 0.07 0.24 0.34 -0.75 4.35 4.24 1aivA1 LEU 644 HB2 0.31 0.01 -0.36 -0.04 1.64 1.56 1aivA1 LEU 644 HB3 0.18 0.01 -0.16 -0.04 1.64 1.63 1aivA1 LEU 644 HG 0.27 0.05 -0.06 -0.04 1.64 1.86 1aivA1 LEU 644 HD13 0.37 0.02 -0.41 -0.04 0.93 0.88 1aivA1 LEU 644 HD23 0.12 -0.00 -0.13 -0.04 0.89 0.84 1aivA1 PHE 645 H 0.00 -0.10 0.04 -0.55 8.34 7.73 1aivA1 PHE 645 HA 0.08 0.00 0.22 -0.75 4.62 4.16 1aivA1 PHE 645 HB2 0.06 0.09 0.04 -0.04 3.15 3.30 1aivA1 PHE 645 HB3 0.06 -0.15 0.02 -0.04 3.06 2.95 1aivA1 PHE 645 HD2 0.06 0.14 -0.17 -0.04 7.28 7.27 1aivA1 PHE 645 HE2 0.05 -0.02 -0.09 -0.04 7.38 7.28 1aivA1 PHE 645 HZ 0.02 -0.01 -0.12 -0.04 7.32 7.17 1aivA1 LYS 646 H 0.16 0.06 0.13 -0.55 8.42 8.22 1aivA1 LYS 646 HA 0.11 0.10 0.64 -0.75 4.32 4.42 1aivA1 LYS 646 HB2 0.00 -0.03 0.18 -0.04 1.87 1.98 1aivA1 LYS 646 HB3 0.02 0.06 0.08 -0.04 1.79 1.91 1aivA1 LYS 646 HG2 0.08 0.00 -0.01 -0.04 1.46 1.49 1aivA1 LYS 646 HG3 0.10 -0.08 0.04 -0.04 1.46 1.48 1aivA1 LYS 646 HD2 0.05 0.00 -0.06 -0.04 1.69 1.64 1aivA1 LYS 646 HD3 0.03 -0.01 0.02 -0.04 1.68 1.67 1aivA1 LYS 646 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1aivA1 LYS 646 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 1aivA1 VAL 647 H 0.07 0.24 0.16 -0.55 8.24 8.16 1aivA1 VAL 647 HA -0.35 0.11 0.42 -0.75 4.13 3.56 1aivA1 VAL 647 HB 0.06 -0.15 0.11 -0.04 2.12 2.10 1aivA1 VAL 647 HG13 0.28 0.03 -0.06 -0.04 0.97 1.18 1aivA1 VAL 647 HG23 0.05 0.13 -0.26 -0.04 0.95 0.83 1aivA1 ARG 648 H -0.03 0.06 0.06 -0.55 8.46 7.99 1aivA1 ARG 648 HA -0.06 0.08 0.47 -0.75 4.34 4.07 1aivA1 ARG 648 HB2 -0.02 -0.06 0.10 -0.04 1.90 1.87 1aivA1 ARG 648 HB3 -0.01 0.02 -0.14 -0.04 1.80 1.63 1aivA1 ARG 648 HG2 -0.05 -0.00 0.01 -0.04 1.67 1.59 1aivA1 ARG 648 HG3 -0.03 -0.02 -0.02 -0.04 1.67 1.57 1aivA1 ARG 648 HD2 -0.02 0.17 -0.16 -0.04 3.22 3.18 1aivA1 ARG 648 HD3 -0.03 -0.08 0.06 -0.04 3.22 3.13 1aivA1 GLU 649 H -0.03 0.12 0.14 -0.55 8.60 8.29 1aivA1 GLU 649 HA -0.01 0.04 0.48 -0.75 4.29 4.05 1aivA1 GLU 649 HB2 -0.02 0.02 0.13 -0.04 2.09 2.18 1aivA1 GLU 649 HB3 -0.02 0.03 0.01 -0.04 1.99 1.97 1aivA1 GLU 649 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.31 1aivA1 GLU 649 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1aivA1 GLY 650 H -0.01 0.08 0.16 -0.55 8.43 8.12 1aivA1 GLY 650 HA2 -0.01 0.03 0.40 -0.51 4.01 3.92 1aivA1 GLY 650 HA3 -0.01 0.07 0.51 -0.51 4.01 4.08 1aivA1 THR 651 H 0.00 0.09 0.09 -0.55 8.28 7.92 1aivA1 THR 651 HA 0.00 0.18 0.67 -0.75 4.39 4.49 1aivA1 THR 651 HB 0.05 0.03 -0.04 -0.04 4.32 4.31 1aivA1 THR 651 HG23 0.07 -0.09 0.06 -0.04 1.22 1.22 1aivA1 THR 652 H 0.03 0.19 0.19 -0.55 8.28 8.15 1aivA1 THR 652 HA 0.06 0.27 0.55 -0.75 4.39 4.52 1aivA1 THR 652 HB -0.03 0.19 -0.14 -0.04 4.32 4.30 1aivA1 THR 652 HG23 -0.16 -0.07 -0.04 -0.04 1.22 0.91 1aivA1 TYR 653 H 0.39 0.34 0.18 -0.55 8.29 8.65 1aivA1 TYR 653 HA 0.08 0.10 0.50 -0.75 4.56 4.48 1aivA1 TYR 653 HB2 0.04 0.04 0.03 -0.04 3.06 3.12 1aivA1 TYR 653 HB3 -0.06 0.09 0.19 -0.04 2.98 3.16 1aivA1 TYR 653 HD2 -0.03 -0.06 0.05 -0.04 7.15 7.06 1aivA1 TYR 653 HE2 -0.22 0.06 -0.04 -0.04 6.85 6.60 1aivA1 LYS 654 H -0.64 0.14 -0.18 -0.55 8.42 7.19 1aivA1 LYS 654 HA -0.33 0.08 0.32 -0.75 4.32 3.64 1aivA1 LYS 654 HB2 -0.89 0.08 0.06 -0.04 1.87 1.08 1aivA1 LYS 654 HB3 -0.40 -0.00 -0.00 -0.04 1.79 1.35 1aivA1 LYS 654 HG2 -0.34 -0.02 -0.13 -0.04 1.46 0.94 1aivA1 LYS 654 HG3 -0.94 -0.03 0.01 -0.04 1.46 0.46 1aivA1 LYS 654 HD2 -0.77 0.05 -0.02 -0.04 1.69 0.90 1aivA1 LYS 654 HD3 -0.37 0.03 -0.03 -0.04 1.68 1.27 1aivA1 LYS 654 HE2 -0.41 -0.03 -0.03 -0.04 2.99 2.48 1aivA1 LYS 654 HE3 -0.22 0.07 -0.03 -0.04 2.99 2.77 1aivA1 GLU 655 H -0.09 0.03 -0.42 -0.55 8.60 7.57 1aivA1 GLU 655 HA -0.04 0.06 0.48 -0.75 4.29 4.04 1aivA1 GLU 655 HB2 0.01 -0.12 0.24 -0.04 2.09 2.17 1aivA1 GLU 655 HB3 0.00 0.07 0.03 -0.04 1.99 2.05 1aivA1 GLU 655 HG2 -0.04 0.06 0.01 -0.04 2.34 2.33 1aivA1 GLU 655 HG3 -0.08 -0.08 -0.05 -0.04 2.34 2.09 1aivA1 PHE 656 H 0.18 0.73 0.08 -0.55 8.34 8.78 1aivA1 PHE 656 HA -0.02 0.02 0.34 -0.75 4.62 4.20 1aivA1 PHE 656 HB2 0.02 -0.02 0.04 -0.04 3.15 3.15 1aivA1 PHE 656 HB3 0.05 0.00 0.19 -0.04 3.06 3.26 1aivA1 PHE 656 HD2 0.02 0.01 -0.11 -0.04 7.28 7.17 1aivA1 PHE 656 HE2 0.03 -0.03 -0.07 -0.04 7.38 7.27 1aivA1 PHE 656 HZ 0.04 0.25 -0.04 -0.04 7.32 7.53 1aivA1 LEU 657 H 0.10 0.22 -0.54 -0.55 8.37 7.61 1aivA1 LEU 657 HA -0.28 0.12 0.70 -0.75 4.35 4.13 1aivA1 LEU 657 HB2 0.22 -0.01 0.07 -0.04 1.64 1.89 1aivA1 LEU 657 HB3 0.27 -0.09 -0.08 -0.04 1.64 1.70 1aivA1 LEU 657 HG 0.37 0.12 -0.05 -0.04 1.64 2.05 1aivA1 LEU 657 HD13 0.49 -0.04 -0.18 -0.04 0.93 1.17 1aivA1 LEU 657 HD23 0.12 -0.00 -0.10 -0.04 0.89 0.86 1aivA1 GLY 658 H 0.03 0.41 -0.04 -0.55 8.43 8.29 1aivA1 GLY 658 HA2 0.01 0.04 0.41 -0.51 4.01 3.96 1aivA1 GLY 658 HA3 0.03 0.22 0.78 -0.51 4.01 4.52 1aivA1 ASP 659 H 0.05 0.22 0.17 -0.55 8.40 8.29 1aivA1 ASP 659 HA 0.17 0.04 0.43 -0.75 4.63 4.52 1aivA1 ASP 659 HB2 0.04 0.02 0.22 -0.04 2.71 2.95 1aivA1 ASP 659 HB3 0.07 0.08 0.07 -0.04 2.70 2.88 1aivA1 LYS 660 H 0.07 0.14 -0.06 -0.55 8.42 8.01 1aivA1 LYS 660 HA 0.04 0.07 0.20 -0.75 4.32 3.87 1aivA1 LYS 660 HB2 0.04 0.05 0.04 -0.04 1.87 1.96 1aivA1 LYS 660 HB3 0.02 0.05 0.10 -0.04 1.79 1.93 1aivA1 LYS 660 HG2 0.04 0.06 0.02 -0.04 1.46 1.53 1aivA1 LYS 660 HG3 0.04 -0.09 0.08 -0.04 1.46 1.45 1aivA1 LYS 660 HD2 0.11 -0.09 -0.23 -0.04 1.69 1.44 1aivA1 LYS 660 HD3 0.08 0.02 -0.08 -0.04 1.68 1.67 1aivA1 LYS 660 HE2 0.00 0.12 0.02 -0.04 2.99 3.09 1aivA1 LYS 660 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 1aivA1 PHE 661 H 0.22 0.30 -1.31 -0.55 8.34 6.99 1aivA1 PHE 661 HA 0.01 0.14 0.92 -0.75 4.62 4.93 1aivA1 PHE 661 HB2 -0.01 0.02 -0.06 -0.04 3.15 3.05 1aivA1 PHE 661 HB3 0.06 -0.00 -0.17 -0.04 3.06 2.90 1aivA1 PHE 661 HD2 0.02 -0.00 -0.21 -0.04 7.28 7.06 1aivA1 PHE 661 HE2 -0.00 -0.10 -0.17 -0.04 7.38 7.07 1aivA1 PHE 661 HZ 0.01 -0.18 -0.05 -0.04 7.32 7.05 1aivA1 TYR 662 H 0.38 0.85 0.15 -0.55 8.29 9.12 1aivA1 TYR 662 HA 0.28 -0.02 0.39 -0.75 4.56 4.46 1aivA1 TYR 662 HB2 0.13 -0.00 0.08 -0.04 3.06 3.22 1aivA1 TYR 662 HB3 0.09 -0.02 0.13 -0.04 2.98 3.13 1aivA1 TYR 662 HD2 0.16 -0.02 -0.07 -0.04 7.15 7.17 1aivA1 TYR 662 HE2 0.07 0.04 -0.07 -0.04 6.85 6.84 1aivA1 THR 663 H 0.21 0.60 0.09 -0.55 8.28 8.62 1aivA1 THR 663 HA -0.02 -0.02 0.29 -0.75 4.39 3.89 1aivA1 THR 663 HB 0.02 -0.03 -0.09 -0.04 4.32 4.17 1aivA1 THR 663 HG23 0.02 0.02 -0.23 -0.04 1.22 0.98 1aivA1 VAL 664 H -0.08 0.17 -0.44 -0.55 8.24 7.33 1aivA1 VAL 664 HA -0.07 0.21 0.57 -0.75 4.13 4.09 1aivA1 VAL 664 HB -0.14 -0.03 -0.12 -0.04 2.12 1.79 1aivA1 VAL 664 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.82 1aivA1 VAL 664 HG23 -0.24 -0.01 -0.05 -0.04 0.95 0.61 1aivA1 ILE 665 H -0.21 0.54 -0.13 -0.55 8.25 7.90 1aivA1 ILE 665 HA -0.23 0.02 0.37 -0.75 4.18 3.58 1aivA1 ILE 665 HB -0.04 0.07 0.08 -0.04 1.89 1.96 1aivA1 ILE 665 HG12 -0.53 0.26 -0.01 -0.04 1.49 1.16 1aivA1 ILE 665 HG13 0.16 -0.11 -0.13 -0.04 1.21 1.09 1aivA1 ILE 665 HG23 -0.22 -0.04 -0.17 -0.04 0.93 0.45 1aivA1 ILE 665 HD13 -0.21 -0.03 -0.11 -0.04 0.88 0.48 1aivA1 SER 666 H -0.40 0.95 -0.09 -0.55 8.46 8.38 1aivA1 SER 666 HA -0.82 -0.03 0.37 -0.75 4.49 3.24 1aivA1 SER 666 HB2 -0.15 -0.05 0.00 -0.04 3.95 3.71 1aivA1 SER 666 HB3 -0.90 0.02 0.00 -0.04 3.93 3.01 1aivA1 SER 667 H -0.19 0.56 -0.16 -0.55 8.46 8.12 1aivA1 SER 667 HA -0.13 -0.09 0.49 -0.75 4.49 4.02 1aivA1 SER 667 HB2 0.01 0.15 0.24 -0.04 3.95 4.30 1aivA1 SER 667 HB3 0.13 -0.02 0.08 -0.04 3.93 4.08 1aivA1 LEU 668 H -0.28 0.01 0.08 -0.55 8.37 7.63 1aivA1 LEU 668 HA -0.58 0.10 0.39 -0.75 4.35 3.50 1aivA1 LEU 668 HB2 -0.14 0.32 0.19 -0.04 1.64 1.96 1aivA1 LEU 668 HB3 -0.20 0.04 0.01 -0.04 1.64 1.45 1aivA1 LEU 668 HG -0.04 -0.06 -0.33 -0.04 1.64 1.17 1aivA1 LEU 668 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.75 1aivA1 LEU 668 HD23 -0.08 -0.03 -0.05 -0.04 0.89 0.69 1aivA1 LYS 669 H -0.23 0.60 0.11 -0.55 8.42 8.34 1aivA1 LYS 669 HA -0.06 0.11 0.38 -0.75 4.32 4.00 1aivA1 LYS 669 HB2 -0.21 0.13 0.10 -0.04 1.87 1.85 1aivA1 LYS 669 HB3 -0.06 -0.05 0.07 -0.04 1.79 1.71 1aivA1 LYS 669 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.34 1aivA1 LYS 669 HG3 -0.16 0.08 0.08 -0.04 1.46 1.43 1aivA1 LYS 669 HD2 -0.41 0.09 -0.00 -0.04 1.69 1.32 1aivA1 LYS 669 HD3 -0.05 -0.11 -0.02 -0.04 1.68 1.46 1aivA1 LYS 669 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.86 1aivA1 LYS 669 HE3 -0.15 0.11 0.01 -0.04 2.99 2.93 1aivA1 THR 670 H -0.20 -0.17 -0.34 -0.55 8.28 7.03 1aivA1 THR 670 HA -0.03 0.08 0.41 -0.75 4.39 4.10 1aivA1 THR 670 HB -0.00 0.05 -0.09 -0.04 4.32 4.24 1aivA1 THR 670 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.12 1aivA1 CYS 671 H -0.25 0.13 -0.26 -0.55 8.50 7.58 1aivA1 CYS 671 HA 0.02 0.03 0.27 -0.75 4.58 4.14 1aivA1 CYS 671 HB2 -0.24 -0.03 0.05 -0.04 2.97 2.70 1aivA1 CYS 671 HB3 -0.10 0.29 0.11 -0.04 2.97 3.23 1aivA1 ASN 672 H -0.04 0.14 -1.04 -0.55 8.53 7.05 1aivA1 ASN 672 HA -0.01 0.09 0.56 -0.75 4.76 4.64 1aivA1 ASN 672 HB2 -0.02 0.03 -0.21 -0.04 2.88 2.64 1aivA1 ASN 672 HB3 0.01 -0.09 0.07 -0.04 2.79 2.74 1aivA1 ASN 672 HD21 0.02 -0.09 0.00 -0.04 7.03 6.91 1aivA1 ASN 672 HD22 0.02 -0.07 0.04 -0.04 7.74 7.69 1aivA1 PRO 673 HA 0.01 0.09 0.40 -0.51 4.44 4.43 1aivA1 PRO 673 HB2 0.02 -0.09 0.05 -0.04 2.28 2.21 1aivA1 PRO 673 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 1aivA1 PRO 673 HG2 0.00 -0.06 -0.09 -0.04 2.03 1.84 1aivA1 PRO 673 HG3 0.00 0.04 0.02 -0.04 2.03 2.06 1aivA1 PRO 673 HD2 -0.00 0.06 0.11 -0.04 3.68 3.82 1aivA1 PRO 673 HD3 -0.00 0.38 0.10 -0.04 3.65 4.09 1aivA1 SER 674 H 0.03 0.24 0.13 -0.55 8.46 8.31 1aivA1 SER 674 HA 0.01 0.16 0.48 -0.75 4.49 4.39 1aivA1 SER 674 HB2 0.02 0.31 -0.12 -0.04 3.95 4.13 1aivA1 SER 674 HB3 0.03 -0.12 -0.06 -0.04 3.93 3.74 1aivA1 ASP 675 H 0.01 0.23 0.13 -0.55 8.40 8.21 1aivA1 ASP 675 HA 0.00 0.10 0.37 -0.75 4.63 4.34 1aivA1 ASP 675 HB2 0.01 0.05 0.08 -0.04 2.71 2.81 1aivA1 ASP 675 HB3 -0.00 0.10 0.16 -0.04 2.70 2.92 1aivA1 ILE 676 H 0.02 0.15 0.04 -0.55 8.25 7.91 1aivA1 ILE 676 HA 0.03 0.08 0.39 -0.75 4.18 3.93 1aivA1 ILE 676 HB 0.01 0.04 0.08 -0.04 1.89 1.98 1aivA1 ILE 676 HG12 0.01 -0.02 -0.11 -0.04 1.49 1.32 1aivA1 ILE 676 HG13 0.02 0.07 -0.46 -0.04 1.21 0.80 1aivA1 ILE 676 HG23 0.02 -0.04 -0.00 -0.04 0.93 0.88 1aivA1 ILE 676 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.77 1aivA1 LEU 677 H 0.04 0.02 -0.34 -0.55 8.37 7.54 1aivA1 LEU 677 HA 0.07 0.08 0.36 -0.75 4.35 4.10 1aivA1 LEU 677 HB2 0.08 -0.09 0.04 -0.04 1.64 1.63 1aivA1 LEU 677 HB3 0.06 0.02 0.06 -0.04 1.64 1.74 1aivA1 LEU 677 HG 0.10 0.06 -0.07 -0.04 1.64 1.69 1aivA1 LEU 677 HD13 0.24 -0.01 0.05 -0.04 0.93 1.17 1aivA1 LEU 677 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 1aivA1 GLN 678 H 0.05 0.48 -0.22 -0.55 8.47 8.23 1aivA1 GLN 678 HA 0.08 0.10 0.64 -0.75 4.36 4.42 1aivA1 GLN 678 HB2 0.02 0.01 0.09 -0.04 2.15 2.22 1aivA1 GLN 678 HB3 0.00 -0.03 -0.06 -0.04 2.02 1.89 1aivA1 GLN 678 HG2 0.02 0.05 -0.03 -0.04 2.40 2.40 1aivA1 GLN 678 HG3 0.02 -0.06 -0.08 -0.04 2.39 2.23 1aivA1 GLN 678 HE21 -0.01 0.05 -0.18 -0.04 6.97 6.78 1aivA1 GLN 678 HE22 0.00 -0.08 -0.44 -0.04 7.69 7.13 1aivA1 MET 679 H 0.08 0.56 0.13 -0.55 8.47 8.70 1aivA1 MET 679 HA 0.40 0.08 0.51 -0.75 4.52 4.76 1aivA1 MET 679 HB2 0.11 -0.11 0.05 -0.04 2.15 2.16 1aivA1 MET 679 HB3 0.09 -0.00 0.15 -0.04 2.03 2.23 1aivA1 MET 679 HG2 0.26 0.07 -0.20 -0.04 2.63 2.73 1aivA1 MET 679 HG3 0.15 -0.07 -0.07 -0.04 2.56 2.53 1aivA1 MET 679 HE3 0.03 -0.04 -0.04 -0.04 2.10 2.01 1aivA1 CYS 680 H 0.08 0.47 0.05 -0.55 8.50 8.56 1aivA1 CYS 680 HA -0.00 0.06 0.24 -0.75 4.58 4.12 1aivA1 CYS 680 HB2 0.02 -0.00 -0.07 -0.04 2.97 2.87 1aivA1 CYS 680 HB3 -0.02 0.12 -0.22 -0.04 2.97 2.79 1aivA1 SER 681 H 0.10 0.14 -0.72 -0.55 8.46 7.43 1aivA1 SER 681 HA 0.05 0.04 0.30 -0.75 4.49 4.13 1aivA1 SER 681 HB2 0.11 0.09 0.16 -0.04 3.95 4.28 1aivA1 SER 681 HB3 0.10 -0.07 0.01 -0.04 3.93 3.93 1aivA1 PHE 682 H 0.33 0.53 -0.01 -0.55 8.34 8.63 1aivA1 PHE 682 HA 0.02 0.05 0.66 -0.75 4.62 4.59 1aivA1 PHE 682 HB2 0.01 -0.03 0.14 -0.04 3.15 3.23 1aivA1 PHE 682 HB3 0.01 0.08 0.19 -0.04 3.06 3.30 1aivA1 PHE 682 HD2 0.03 0.08 0.15 -0.04 7.28 7.50 1aivA1 PHE 682 HE2 0.11 -0.08 -0.04 -0.04 7.38 7.33 1aivA1 PHE 682 HZ 0.25 -0.04 -0.05 -0.04 7.32 7.44 1aivA1 LEU 683 H -0.26 0.42 -0.34 -0.55 8.37 7.64 1aivA1 LEU 683 HA -0.60 0.05 0.40 -0.75 4.35 3.44 1aivA1 LEU 683 HB2 -0.19 0.26 0.07 -0.04 1.64 1.74 1aivA1 LEU 683 HB3 -0.23 -0.06 0.02 -0.04 1.64 1.33 1aivA1 LEU 683 HG -0.83 0.06 -0.09 -0.04 1.64 0.75 1aivA1 LEU 683 HD13 -0.03 -0.05 -0.18 -0.04 0.93 0.63 1aivA1 LEU 683 HD23 -0.49 -0.01 -0.06 -0.04 0.89 0.30 1aivA1 GLU 684 H -0.08 0.20 -0.38 -0.55 8.60 7.80 1aivA1 GLU 684 HA -0.02 0.04 0.50 -0.75 4.29 4.05 1aivA1 GLU 684 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 1aivA1 GLU 684 HB3 0.01 0.18 0.22 -0.04 1.99 2.37 1aivA1 GLU 684 HG2 0.05 -0.02 0.02 -0.04 2.34 2.35 1aivA1 GLU 684 HG3 0.02 -0.00 -0.37 -0.04 2.34 1.95 1aivA1 GLY 685 H -0.02 0.28 -0.33 -0.55 8.43 7.82 1aivA1 GLY 685 HA2 0.00 0.06 0.58 -0.51 4.01 4.14 1aivA1 GLY 685 HA3 0.02 -0.01 0.33 -0.51 4.01 3.84 1aivA1 LYS 686 H -0.03 0.38 -0.48 -0.55 8.42 7.73 1aivA1 LYS 686 HA -0.05 0.21 0.21 -0.75 4.32 3.93 1aivA1 LYS 686 HB2 -0.07 0.32 -0.04 -0.04 1.87 2.03 1aivA1 LYS 686 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.67 1aivA1 LYS 686 HG2 0.03 -0.01 -0.09 -0.04 1.46 1.35 1aivA1 LYS 686 HG3 -0.01 -0.23 -0.14 -0.04 1.46 1.04 1aivA1 LYS 686 HD2 -0.05 0.05 -0.29 -0.04 1.69 1.36 1aivA1 LYS 686 HD3 -0.04 0.04 -0.06 -0.04 1.68 1.58 1aivA1 LYS 686 HE2 -0.24 0.07 -0.02 -0.04 2.99 2.76 1aivA1 LYS 686 HE3 -0.18 -0.02 -0.03 -0.04 2.99 2.72