============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. TRP 9 1.040 30.281 -0.278 78.060 -99.200 -91.000 TRP6 9 1.020 30.213 1.703 76.824 -99.200 -91.000 HIS 26 0.900 43.262 1.392 85.149 -99.200 -91.000 TYR 42 0.840 22.640 -8.262 69.071 -99.200 -91.000 PHE 65 1.000 18.022 -2.386 60.147 -99.200 -91.000 TYR 72 0.840 13.925 -2.534 71.252 -99.200 -91.000 TYR 82 0.840 37.531 0.863 63.097 -99.200 -91.000 TYR 92 0.840 34.221 -1.575 58.473 -99.200 -91.000 TYR 93 0.840 33.951 2.800 50.896 -99.200 -91.000 PHE 104 1.000 29.301 -10.105 34.401 -99.200 -91.000 HIS 116 0.900 26.913 -14.624 46.887 -99.200 -91.000 TRP 125 1.040 22.590 -13.612 52.079 -99.200 -91.000 TRP6 125 1.020 22.433 -14.916 50.146 -99.200 -91.000 HIS 134 0.900 14.880 -3.157 49.102 -99.200 -91.000 TRP 140 1.040 12.729 -13.279 49.095 -99.200 -91.000 TRP6 140 1.020 13.178 -11.927 50.988 -99.200 -91.000 PHE 155 1.000 19.745 -12.243 39.628 -99.200 -91.000 PHE 156 1.000 23.535 -13.916 41.267 -99.200 -91.000 TYR 188 0.840 36.197 -21.808 45.374 -99.200 -91.000 TYR 191 0.840 35.521 -10.082 53.736 -99.200 -91.000 PHE 195 1.000 40.762 -12.306 43.463 -99.200 -91.000 PHE 207 1.000 27.640 -9.836 44.394 -99.200 -91.000 HIS 210 0.900 38.533 -1.250 50.972 -99.200 -91.000 TYR 224 0.840 41.303 -10.326 39.019 -99.200 -91.000 TYR 239 0.840 38.390 2.401 48.124 -99.200 -91.000 TRP 244 1.040 27.680 -4.038 44.276 -99.200 -91.000 TRP6 244 1.020 25.798 -5.180 43.495 -99.200 -91.000 HIS 250 0.900 32.018 -2.906 65.487 -99.200 -91.000 TRP 264 1.040 31.633 13.139 73.693 -99.200 -91.000 TRP6 264 1.020 32.969 11.747 72.357 -99.200 -91.000 PHE 266 1.000 34.215 5.998 81.551 -99.200 -91.000 TYR 272 0.840 42.222 12.321 76.974 -99.200 -91.000 PHE 282 1.000 41.302 -0.364 81.158 -99.200 -91.000 HIS 283 0.900 47.596 -0.832 76.671 -99.200 -91.000 PHE 285 1.000 40.026 2.640 71.776 -99.200 -91.000 PHE 300 1.000 34.577 1.209 74.149 -99.200 -91.000 TYR 319 0.840 27.252 5.392 62.374 -99.200 -91.000 PHE 322 1.000 19.023 4.445 49.517 -99.200 -91.000 TYR 324 0.840 25.008 -2.552 56.779 -99.200 -91.000 TYR 325 0.840 17.243 2.085 57.386 -99.200 -91.000 TRP 347 1.040 8.827 19.419 44.825 -99.200 -91.000 TRP6 347 1.020 10.269 19.222 43.004 -99.200 -91.000 TRP 361 1.040 3.305 19.582 39.859 -99.200 -91.000 TRP6 361 1.020 5.511 20.067 40.494 -99.200 -91.000 PHE 398 1.000 18.621 25.671 52.784 -99.200 -91.000 TYR 400 0.840 29.116 24.063 51.297 -99.200 -91.000 TYR 415 0.840 15.408 32.569 38.787 -99.200 -91.000 TYR 430 0.840 26.506 32.393 36.920 -99.200 -91.000 TYR 431 0.840 21.058 37.446 42.550 -99.200 -91.000 PHE 432 1.000 28.300 39.147 37.643 -99.200 -91.000 TRP 445 1.040 38.843 41.848 48.659 -99.200 -91.000 TRP6 445 1.020 36.643 41.822 49.488 -99.200 -91.000 HIS 455 0.900 28.057 44.154 55.658 -99.200 -91.000 TRP 464 1.040 26.243 38.202 56.906 -99.200 -91.000 TRP6 464 1.020 27.164 39.924 58.147 -99.200 -91.000 HIS 472 0.900 36.038 32.455 58.710 -99.200 -91.000 PHE 480 1.000 31.607 36.631 60.435 -99.200 -91.000 TYR 483 0.840 37.709 42.602 57.674 -99.200 -91.000 PHE 484 1.000 33.855 45.878 56.598 -99.200 -91.000 HIS 518 0.900 8.060 49.518 59.858 -99.200 -91.000 TYR 521 0.840 21.823 54.297 56.254 -99.200 -91.000 TYR 522 0.840 15.728 45.217 54.697 -99.200 -91.000 TYR 524 0.840 19.861 43.496 46.617 -99.200 -91.000 PHE 539 1.000 30.991 44.534 51.666 -99.200 -91.000 HIS 542 0.900 24.475 42.768 37.485 -99.200 -91.000 TRP 557 1.040 18.603 58.215 48.690 -99.200 -91.000 TRP6 557 1.020 20.055 56.872 47.428 -99.200 -91.000 PHE 566 1.000 27.734 55.773 43.894 -99.200 -91.000 TYR 581 0.840 28.340 45.219 37.729 -99.200 -91.000 HIS 585 0.900 32.652 38.379 39.049 -99.200 -91.000 HIS 592 0.900 15.644 29.862 44.459 -99.200 -91.000 PHE 615 1.000 -0.071 20.944 34.474 -99.200 -91.000 HIS 618 0.900 5.020 31.066 26.612 -99.200 -91.000 PHE 625 1.000 -0.130 23.652 39.541 -99.200 -91.000 PHE 628 1.000 7.997 26.973 36.138 -99.200 -91.000 PHE 637 1.000 9.507 24.187 40.526 -99.200 -91.000 TYR 653 0.840 28.995 20.297 46.765 -99.200 -91.000 PHE 656 1.000 23.723 25.303 40.340 -99.200 -91.000 TYR 661 0.840 26.937 31.066 46.581 -99.200 -91.000 TYR 662 0.840 33.151 24.050 47.198 -99.200 -91.000 PHE 682 1.000 30.475 10.852 61.958 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aovA1 ALA 1 HA 0.04 -0.03 0.17 -0.75 4.34 3.76 1aovA1 ALA 1 HB3 0.05 -0.04 -0.01 -0.04 1.41 1.37 1aovA1 PRO 2 HA 0.03 0.22 0.37 -0.51 4.44 4.55 1aovA1 PRO 2 HB2 0.02 0.02 0.04 -0.04 2.28 2.32 1aovA1 PRO 2 HB3 0.02 0.02 0.04 -0.04 2.02 2.06 1aovA1 PRO 2 HG2 0.02 -0.00 0.15 -0.04 2.03 2.15 1aovA1 PRO 2 HG3 0.02 0.01 0.09 -0.04 2.03 2.10 1aovA1 PRO 2 HD2 0.03 0.05 0.09 -0.04 3.68 3.81 1aovA1 PRO 2 HD3 0.03 0.09 0.18 -0.04 3.65 3.90 1aovA1 PRO 3 HA 0.02 0.09 0.16 -0.51 4.44 4.20 1aovA1 PRO 3 HB2 0.03 -0.23 0.21 -0.04 2.28 2.26 1aovA1 PRO 3 HB3 0.03 0.16 0.06 -0.04 2.02 2.23 1aovA1 PRO 3 HG2 0.04 -0.03 -0.20 -0.04 2.03 1.81 1aovA1 PRO 3 HG3 0.05 0.03 -0.09 -0.04 2.03 1.97 1aovA1 PRO 3 HD2 0.04 0.06 0.09 -0.04 3.68 3.82 1aovA1 PRO 3 HD3 0.04 0.52 0.14 -0.04 3.65 4.31 1aovA1 LYS 4 H 0.02 0.05 0.10 -0.55 8.42 8.04 1aovA1 LYS 4 HA 0.02 0.35 0.65 -0.75 4.32 4.58 1aovA1 LYS 4 HB2 0.02 -0.05 -0.35 -0.04 1.87 1.45 1aovA1 LYS 4 HB3 0.01 -0.06 0.09 -0.04 1.79 1.79 1aovA1 LYS 4 HG2 0.02 0.09 0.19 -0.04 1.46 1.71 1aovA1 LYS 4 HG3 0.01 -0.08 0.04 -0.04 1.46 1.39 1aovA1 LYS 4 HD2 0.01 0.12 0.18 -0.04 1.69 1.96 1aovA1 LYS 4 HD3 0.01 0.02 0.07 -0.04 1.68 1.73 1aovA1 LYS 4 HE2 0.01 -0.02 0.04 -0.04 2.99 2.97 1aovA1 LYS 4 HE3 0.01 -0.05 0.05 -0.04 2.99 2.96 1aovA1 THR 5 H 0.03 0.03 0.09 -0.55 8.28 7.88 1aovA1 THR 5 HA 0.01 0.13 0.86 -0.75 4.39 4.65 1aovA1 THR 5 HB 0.02 0.25 -0.01 -0.04 4.32 4.54 1aovA1 THR 5 HG23 0.02 -0.03 0.05 -0.04 1.22 1.22 1aovA1 THR 6 H 0.00 0.08 0.19 -0.55 8.28 8.00 1aovA1 THR 6 HA -0.03 0.23 0.68 -0.75 4.39 4.52 1aovA1 THR 6 HB -0.01 -0.06 -0.19 -0.04 4.32 4.02 1aovA1 THR 6 HG23 -0.03 -0.01 -0.34 -0.04 1.22 0.79 1aovA1 VAL 7 H -0.06 0.58 0.35 -0.55 8.24 8.56 1aovA1 VAL 7 HA 0.03 0.08 0.71 -0.75 4.13 4.19 1aovA1 VAL 7 HB -0.09 0.07 -0.01 -0.04 2.12 2.06 1aovA1 VAL 7 HG13 0.18 -0.02 -0.23 -0.04 0.97 0.86 1aovA1 VAL 7 HG23 0.08 0.01 -0.34 -0.04 0.95 0.66 1aovA1 ARG 8 H 0.02 0.18 0.02 -0.55 8.46 8.14 1aovA1 ARG 8 HA 0.04 0.10 0.57 -0.75 4.34 4.29 1aovA1 ARG 8 HB2 -0.02 -0.22 0.26 -0.04 1.90 1.88 1aovA1 ARG 8 HB3 0.00 0.13 0.05 -0.04 1.80 1.94 1aovA1 ARG 8 HG2 0.00 0.01 -0.16 -0.04 1.67 1.49 1aovA1 ARG 8 HG3 0.00 -0.09 -0.19 -0.04 1.67 1.35 1aovA1 ARG 8 HD2 -0.00 0.38 -0.07 -0.04 3.22 3.48 1aovA1 ARG 8 HD3 0.00 -0.03 -0.15 -0.04 3.22 3.00 1aovA1 TRP 9 H 0.22 0.65 0.32 -0.55 7.97 8.61 1aovA1 TRP 9 HA 0.05 0.10 0.71 -0.75 4.62 4.73 1aovA1 TRP 9 HB2 0.00 0.00 0.11 -0.04 3.23 3.31 1aovA1 TRP 9 HB3 0.01 -0.04 0.07 -0.04 3.23 3.22 1aovA1 TRP 9 HD1 0.00 -0.07 -0.22 -0.04 7.22 6.89 1aovA1 TRP 9 HE1 -0.04 -0.06 0.11 -0.04 10.20 10.16 1aovA1 TRP 9 HE3 0.16 -0.02 -0.11 -0.04 7.59 7.58 1aovA1 TRP 9 HZ2 0.35 -0.03 -0.09 -0.04 7.44 7.63 1aovA1 TRP 9 HZ3 0.31 0.00 -0.14 -0.04 7.13 7.26 1aovA1 TRP 9 HH2 0.47 -0.01 -0.16 -0.04 7.19 7.45 1aovA1 CYS 10 H -0.89 0.54 0.37 -0.55 8.50 7.97 1aovA1 CYS 10 HA -0.02 0.24 1.00 -0.75 4.58 5.04 1aovA1 CYS 10 HB2 -0.16 0.02 -0.06 -0.04 2.97 2.73 1aovA1 CYS 10 HB3 -0.25 0.00 0.10 -0.04 2.97 2.78 1aovA1 THR 11 H 0.07 0.76 0.39 -0.55 8.28 8.95 1aovA1 THR 11 HA 0.14 0.16 0.86 -0.75 4.39 4.80 1aovA1 THR 11 HB 0.09 -0.11 0.07 -0.04 4.32 4.33 1aovA1 THR 11 HG23 0.19 0.03 -0.35 -0.04 1.22 1.05 1aovA1 ILE 12 H 0.09 0.13 0.13 -0.55 8.25 8.06 1aovA1 ILE 12 HA 0.04 0.25 1.02 -0.75 4.18 4.74 1aovA1 ILE 12 HB 0.05 0.09 -0.29 -0.04 1.89 1.70 1aovA1 ILE 12 HG12 0.07 0.06 -0.19 -0.04 1.49 1.40 1aovA1 ILE 12 HG13 0.11 -0.06 -0.04 -0.04 1.21 1.19 1aovA1 ILE 12 HG23 0.08 -0.03 -0.39 -0.04 0.93 0.55 1aovA1 ILE 12 HD13 0.09 -0.02 0.05 -0.04 0.88 0.96 1aovA1 SER 13 H 0.06 0.04 0.13 -0.55 8.46 8.14 1aovA1 SER 13 HA 0.04 0.33 1.01 -0.75 4.49 5.11 1aovA1 SER 13 HB2 0.04 0.12 0.15 -0.04 3.95 4.22 1aovA1 SER 13 HB3 0.05 0.06 0.02 -0.04 3.93 4.03 1aovA1 SER 14 H 0.03 0.27 0.17 -0.55 8.46 8.38 1aovA1 SER 14 HA 0.03 0.13 0.49 -0.75 4.49 4.39 1aovA1 SER 14 HB2 0.02 0.08 -0.03 -0.04 3.95 3.98 1aovA1 SER 14 HB3 0.02 0.09 0.09 -0.04 3.93 4.09 1aovA1 ALA 15 H 0.03 0.12 -0.05 -0.55 8.40 7.96 1aovA1 ALA 15 HA 0.03 0.12 0.47 -0.75 4.34 4.21 1aovA1 ALA 15 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 1aovA1 GLU 16 H 0.04 -0.02 -0.33 -0.55 8.60 7.74 1aovA1 GLU 16 HA 0.03 0.13 0.46 -0.75 4.29 4.16 1aovA1 GLU 16 HB2 0.06 -0.09 0.15 -0.04 2.09 2.17 1aovA1 GLU 16 HB3 0.07 0.01 0.14 -0.04 1.99 2.18 1aovA1 GLU 16 HG2 0.06 0.09 0.06 -0.04 2.34 2.51 1aovA1 GLU 16 HG3 0.03 0.05 0.11 -0.04 2.34 2.48 1aovA1 GLU 17 H 0.05 0.61 -0.06 -0.55 8.60 8.66 1aovA1 GLU 17 HA 0.07 -0.00 0.32 -0.75 4.29 3.93 1aovA1 GLU 17 HB2 0.05 -0.01 0.05 -0.04 2.09 2.14 1aovA1 GLU 17 HB3 0.04 0.13 0.21 -0.04 1.99 2.32 1aovA1 GLU 17 HG2 0.03 0.00 -0.07 -0.04 2.34 2.26 1aovA1 GLU 17 HG3 0.04 -0.00 -0.19 -0.04 2.34 2.15 1aovA1 LYS 18 H 0.04 0.39 -0.51 -0.55 8.42 7.79 1aovA1 LYS 18 HA 0.04 -0.02 0.28 -0.75 4.32 3.87 1aovA1 LYS 18 HB2 0.04 -0.02 0.15 -0.04 1.87 1.99 1aovA1 LYS 18 HB3 0.04 0.39 0.30 -0.04 1.79 2.48 1aovA1 LYS 18 HG2 0.04 -0.04 0.02 -0.04 1.46 1.43 1aovA1 LYS 18 HG3 0.05 0.03 -0.14 -0.04 1.46 1.36 1aovA1 LYS 18 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 1aovA1 LYS 18 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.64 1aovA1 LYS 18 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 1aovA1 LYS 18 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.96 1aovA1 LYS 19 H 0.05 0.47 0.04 -0.55 8.42 8.43 1aovA1 LYS 19 HA 0.19 0.01 0.48 -0.75 4.32 4.25 1aovA1 LYS 19 HB2 0.04 -0.02 0.12 -0.04 1.87 1.98 1aovA1 LYS 19 HB3 0.03 0.05 0.14 -0.04 1.79 1.96 1aovA1 LYS 19 HG2 0.14 -0.01 -0.14 -0.04 1.46 1.41 1aovA1 LYS 19 HG3 0.12 -0.02 0.06 -0.04 1.46 1.57 1aovA1 LYS 19 HD2 -0.13 -0.03 0.01 -0.04 1.69 1.50 1aovA1 LYS 19 HD3 -0.05 -0.04 0.00 -0.04 1.68 1.56 1aovA1 LYS 19 HE2 -0.10 -0.07 -0.03 -0.04 2.99 2.75 1aovA1 LYS 19 HE3 -0.34 0.19 -0.03 -0.04 2.99 2.78 1aovA1 CYS 20 H 0.06 0.52 -0.30 -0.55 8.50 8.23 1aovA1 CYS 20 HA 0.01 0.01 0.25 -0.75 4.58 4.10 1aovA1 CYS 20 HB2 0.08 0.00 -0.02 -0.04 2.97 2.99 1aovA1 CYS 20 HB3 0.07 0.10 0.12 -0.04 2.97 3.22 1aovA1 ASN 21 H 0.04 0.65 -0.01 -0.55 8.53 8.67 1aovA1 ASN 21 HA 0.00 0.00 0.48 -0.75 4.76 4.49 1aovA1 ASN 21 HB2 0.03 0.10 0.09 -0.04 2.88 3.05 1aovA1 ASN 21 HB3 0.01 -0.04 0.03 -0.04 2.79 2.75 1aovA1 ASN 21 HD21 0.03 -0.06 -0.04 -0.04 7.03 6.92 1aovA1 ASN 21 HD22 0.03 0.04 -0.07 -0.04 7.74 7.71 1aovA1 SER 22 H 0.07 0.47 -0.24 -0.55 8.46 8.21 1aovA1 SER 22 HA 0.02 -0.05 0.34 -0.75 4.49 4.04 1aovA1 SER 22 HB2 0.16 0.04 0.11 -0.04 3.95 4.22 1aovA1 SER 22 HB3 0.44 0.12 0.17 -0.04 3.93 4.62 1aovA1 LEU 23 H -0.06 0.65 -0.24 -0.55 8.37 8.17 1aovA1 LEU 23 HA -1.26 0.00 0.34 -0.75 4.35 2.68 1aovA1 LEU 23 HB2 0.13 0.02 0.06 -0.04 1.64 1.80 1aovA1 LEU 23 HB3 -0.02 0.24 0.22 -0.04 1.64 2.04 1aovA1 LEU 23 HG 0.22 -0.02 -0.15 -0.04 1.64 1.64 1aovA1 LEU 23 HD13 0.05 -0.00 -0.08 -0.04 0.93 0.86 1aovA1 LEU 23 HD23 0.12 -0.02 -0.06 -0.04 0.89 0.89 1aovA1 LYS 24 H -0.05 0.49 -0.02 -0.55 8.42 8.29 1aovA1 LYS 24 HA -0.01 -0.03 0.07 -0.75 4.32 3.60 1aovA1 LYS 24 HB2 -0.04 0.01 0.06 -0.04 1.87 1.86 1aovA1 LYS 24 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.72 1aovA1 LYS 24 HG2 -0.01 -0.13 0.10 -0.04 1.46 1.38 1aovA1 LYS 24 HG3 -0.04 0.27 0.19 -0.04 1.46 1.85 1aovA1 LYS 24 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.58 1aovA1 LYS 24 HD3 -0.03 0.00 -0.06 -0.04 1.68 1.55 1aovA1 LYS 24 HE2 -0.01 0.05 0.03 -0.04 2.99 3.01 1aovA1 LYS 24 HE3 -0.00 -0.07 0.02 -0.04 2.99 2.90 1aovA1 ASP 25 H -0.07 0.51 -0.33 -0.55 8.40 7.96 1aovA1 ASP 25 HA -0.07 -0.07 0.25 -0.75 4.63 3.99 1aovA1 ASP 25 HB2 -0.12 0.20 0.15 -0.04 2.71 2.91 1aovA1 ASP 25 HB3 -0.13 -0.09 0.06 -0.04 2.70 2.50 1aovA1 HIS 26 H -0.08 0.55 -0.04 -0.55 8.41 8.30 1aovA1 HIS 26 HA -0.11 -0.08 0.32 -0.75 4.63 4.01 1aovA1 HIS 26 HB2 -0.33 0.25 0.12 -0.04 3.26 3.27 1aovA1 HIS 26 HB3 -0.16 -0.08 -0.03 -0.04 3.20 2.88 1aovA1 HIS 26 HD2 -0.07 -0.02 0.05 -0.04 6.97 6.88 1aovA1 HIS 26 HE1 0.05 -0.06 0.01 -0.04 7.75 7.70 1aovA1 MET 27 H 0.00 0.51 -0.38 -0.55 8.47 8.05 1aovA1 MET 27 HA -0.00 0.07 0.50 -0.75 4.52 4.33 1aovA1 MET 27 HB2 0.03 -0.06 0.04 -0.04 2.15 2.12 1aovA1 MET 27 HB3 0.02 0.04 -0.19 -0.04 2.03 1.86 1aovA1 MET 27 HG2 0.17 -0.01 0.08 -0.04 2.63 2.83 1aovA1 MET 27 HG3 0.14 -0.03 -0.04 -0.04 2.56 2.59 1aovA1 MET 27 HE3 -0.00 0.00 -0.14 -0.04 2.10 1.91 1aovA1 GLN 28 H -0.03 0.38 0.05 -0.55 8.47 8.33 1aovA1 GLN 28 HA -0.01 0.07 0.64 -0.75 4.36 4.31 1aovA1 GLN 28 HB2 -0.03 0.08 0.18 -0.04 2.15 2.33 1aovA1 GLN 28 HB3 -0.02 -0.03 -0.00 -0.04 2.02 1.93 1aovA1 GLN 28 HG2 -0.02 0.05 0.02 -0.04 2.40 2.40 1aovA1 GLN 28 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.31 1aovA1 GLN 28 HE21 -0.01 -0.02 0.02 -0.04 6.97 6.92 1aovA1 GLN 28 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.62 1aovA1 GLN 29 H -0.01 0.06 -0.31 -0.55 8.47 7.66 1aovA1 GLN 29 HA -0.00 0.07 0.33 -0.75 4.36 4.00 1aovA1 GLN 29 HB2 -0.01 -0.02 0.14 -0.04 2.15 2.22 1aovA1 GLN 29 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.00 1aovA1 GLN 29 HG2 0.00 0.03 -0.18 -0.04 2.40 2.22 1aovA1 GLN 29 HG3 -0.01 -0.03 -0.00 -0.04 2.39 2.31 1aovA1 GLN 29 HE21 -0.02 0.08 0.14 -0.04 6.97 7.13 1aovA1 GLN 29 HE22 -0.01 -0.09 0.05 -0.04 7.69 7.60 1aovA1 GLU 30 H 0.02 0.39 -0.42 -0.55 8.60 8.06 1aovA1 GLU 30 HA 0.02 0.17 0.95 -0.75 4.29 4.67 1aovA1 GLU 30 HB2 0.06 0.06 -0.17 -0.04 2.09 1.99 1aovA1 GLU 30 HB3 0.08 -0.01 -0.07 -0.04 1.99 1.95 1aovA1 GLU 30 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.31 1aovA1 GLU 30 HG3 0.03 -0.08 0.08 -0.04 2.34 2.33 1aovA1 ARG 31 H 0.04 0.09 0.10 -0.55 8.46 8.14 1aovA1 ARG 31 HA 0.03 0.07 0.45 -0.75 4.34 4.13 1aovA1 ARG 31 HB2 0.04 -0.07 0.14 -0.04 1.90 1.97 1aovA1 ARG 31 HB3 0.03 0.14 0.01 -0.04 1.80 1.94 1aovA1 ARG 31 HG2 0.02 -0.07 0.11 -0.04 1.67 1.69 1aovA1 ARG 31 HG3 0.03 -0.00 0.08 -0.04 1.67 1.73 1aovA1 ARG 31 HD2 0.02 0.10 0.12 -0.04 3.22 3.42 1aovA1 ARG 31 HD3 0.02 -0.01 0.12 -0.04 3.22 3.31 1aovA1 VAL 32 H 0.08 0.09 -0.08 -0.55 8.24 7.78 1aovA1 VAL 32 HA 0.04 0.39 0.68 -0.75 4.13 4.49 1aovA1 VAL 32 HB 0.16 -0.05 0.08 -0.04 2.12 2.27 1aovA1 VAL 32 HG13 0.07 0.04 -0.21 -0.04 0.97 0.84 1aovA1 VAL 32 HG23 0.07 -0.04 -0.10 -0.04 0.95 0.84 1aovA1 THR 33 H -0.01 0.45 0.14 -0.55 8.28 8.32 1aovA1 THR 33 HA -0.04 0.18 0.72 -0.75 4.39 4.50 1aovA1 THR 33 HB -0.04 -0.02 0.06 -0.04 4.32 4.28 1aovA1 THR 33 HG23 0.01 0.05 -0.14 -0.04 1.22 1.10 1aovA1 LEU 34 H -0.15 0.20 0.19 -0.55 8.37 8.06 1aovA1 LEU 34 HA -0.22 0.29 1.05 -0.75 4.35 4.71 1aovA1 LEU 34 HB2 -0.96 0.03 -0.09 -0.04 1.64 0.58 1aovA1 LEU 34 HB3 -0.22 -0.03 0.06 -0.04 1.64 1.40 1aovA1 LEU 34 HG -0.04 0.06 -0.04 -0.04 1.64 1.58 1aovA1 LEU 34 HD13 -0.16 0.00 -0.03 -0.04 0.93 0.71 1aovA1 LEU 34 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.73 1aovA1 SER 35 H -0.01 0.48 0.57 -0.55 8.46 8.96 1aovA1 SER 35 HA -0.00 0.13 0.82 -0.75 4.49 4.68 1aovA1 SER 35 HB2 -0.01 0.02 -0.18 -0.04 3.95 3.73 1aovA1 SER 35 HB3 0.01 -0.10 -0.03 -0.04 3.93 3.77 1aovA1 CYS 36 H 0.03 0.28 0.21 -0.55 8.50 8.47 1aovA1 CYS 36 HA 0.13 0.27 0.89 -0.75 4.58 5.12 1aovA1 CYS 36 HB2 0.05 -0.02 0.03 -0.04 2.97 2.99 1aovA1 CYS 36 HB3 0.08 -0.03 -0.05 -0.04 2.97 2.93 1aovA1 VAL 37 H 0.06 0.52 0.31 -0.55 8.24 8.59 1aovA1 VAL 37 HA 0.02 0.14 0.73 -0.75 4.13 4.26 1aovA1 VAL 37 HB 0.00 -0.04 0.06 -0.04 2.12 2.10 1aovA1 VAL 37 HG13 0.00 0.02 -0.07 -0.04 0.97 0.89 1aovA1 VAL 37 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 1aovA1 GLN 38 H 0.02 0.19 0.13 -0.55 8.47 8.27 1aovA1 GLN 38 HA 0.04 0.23 1.03 -0.75 4.36 4.91 1aovA1 GLN 38 HB2 0.04 -0.05 -0.06 -0.04 2.15 2.04 1aovA1 GLN 38 HB3 0.02 0.00 -0.08 -0.04 2.02 1.92 1aovA1 GLN 38 HG2 0.03 0.20 -0.16 -0.04 2.40 2.43 1aovA1 GLN 38 HG3 0.05 -0.08 -0.32 -0.04 2.39 1.99 1aovA1 GLN 38 HE21 0.03 -0.14 -0.12 -0.04 6.97 6.69 1aovA1 GLN 38 HE22 0.03 0.58 -0.36 -0.04 7.69 7.89 1aovA1 LYS 39 H 0.02 0.62 0.35 -0.55 8.42 8.85 1aovA1 LYS 39 HA 0.00 0.14 0.50 -0.75 4.32 4.20 1aovA1 LYS 39 HB2 -0.01 0.05 -0.10 -0.04 1.87 1.77 1aovA1 LYS 39 HB3 -0.02 -0.27 0.13 -0.04 1.79 1.59 1aovA1 LYS 39 HG2 -0.01 0.11 -0.35 -0.04 1.46 1.18 1aovA1 LYS 39 HG3 -0.02 -0.02 -0.18 -0.04 1.46 1.20 1aovA1 LYS 39 HD2 -0.02 -0.12 0.04 -0.04 1.69 1.55 1aovA1 LYS 39 HD3 -0.01 0.08 0.13 -0.04 1.68 1.85 1aovA1 LYS 39 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1aovA1 LYS 39 HE3 -0.01 0.06 -0.04 -0.04 2.99 2.97 1aovA1 ALA 40 H -0.01 0.07 0.17 -0.55 8.40 8.08 1aovA1 ALA 40 HA 0.01 0.33 0.95 -0.75 4.34 4.88 1aovA1 ALA 40 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 1aovA1 THR 41 H -0.05 0.08 0.13 -0.55 8.28 7.90 1aovA1 THR 41 HA -0.04 0.34 1.08 -0.75 4.39 5.01 1aovA1 THR 41 HB -0.20 -0.37 0.11 -0.04 4.32 3.83 1aovA1 THR 41 HG23 -0.30 0.00 0.04 -0.04 1.22 0.92 1aovA1 TYR 42 H 0.10 0.27 0.10 -0.55 8.29 8.21 1aovA1 TYR 42 HA 0.00 0.09 0.30 -0.75 4.56 4.19 1aovA1 TYR 42 HB2 0.03 0.08 0.01 -0.04 3.06 3.13 1aovA1 TYR 42 HB3 0.04 0.05 0.11 -0.04 2.98 3.14 1aovA1 TYR 42 HD2 0.02 0.04 -0.12 -0.04 7.15 7.05 1aovA1 TYR 42 HE2 0.02 0.09 -0.01 -0.04 6.85 6.90 1aovA1 LEU 43 H -1.10 0.04 -0.41 -0.55 8.37 6.35 1aovA1 LEU 43 HA -0.34 0.14 0.25 -0.75 4.35 3.64 1aovA1 LEU 43 HB2 -1.01 0.00 0.06 -0.04 1.64 0.64 1aovA1 LEU 43 HB3 -0.42 -0.07 0.06 -0.04 1.64 1.18 1aovA1 LEU 43 HG -0.19 0.02 -0.10 -0.04 1.64 1.33 1aovA1 LEU 43 HD13 -0.08 0.02 -0.01 -0.04 0.93 0.82 1aovA1 LEU 43 HD23 -0.11 0.01 -0.01 -0.04 0.89 0.74 1aovA1 ASP 44 H -0.21 0.06 -0.11 -0.55 8.40 7.60 1aovA1 ASP 44 HA -0.11 0.06 0.23 -0.75 4.63 4.06 1aovA1 ASP 44 HB2 -0.07 0.00 0.13 -0.04 2.71 2.73 1aovA1 ASP 44 HB3 -0.06 0.07 -0.00 -0.04 2.70 2.67 1aovA1 CYS 45 H -0.08 0.36 -0.33 -0.55 8.50 7.90 1aovA1 CYS 45 HA -0.05 0.01 0.18 -0.75 4.58 3.96 1aovA1 CYS 45 HB2 -0.01 0.22 -0.01 -0.04 2.97 3.12 1aovA1 CYS 45 HB3 -0.05 -0.02 -0.12 -0.04 2.97 2.74 1aovA1 ILE 46 H -0.10 0.54 -0.23 -0.55 8.25 7.91 1aovA1 ILE 46 HA -0.08 0.00 0.26 -0.75 4.18 3.61 1aovA1 ILE 46 HB -0.27 0.25 0.24 -0.04 1.89 2.07 1aovA1 ILE 46 HG12 0.01 -0.04 -0.07 -0.04 1.49 1.35 1aovA1 ILE 46 HG13 0.04 0.23 -0.10 -0.04 1.21 1.34 1aovA1 ILE 46 HG23 -0.54 0.01 -0.11 -0.04 0.93 0.25 1aovA1 ILE 46 HD13 0.12 -0.03 -0.14 -0.04 0.88 0.78 1aovA1 LYS 47 H -0.21 0.44 -0.01 -0.55 8.42 8.08 1aovA1 LYS 47 HA -0.03 0.03 0.39 -0.75 4.32 3.95 1aovA1 LYS 47 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 1aovA1 LYS 47 HB3 0.04 -0.00 0.09 -0.04 1.79 1.88 1aovA1 LYS 47 HG2 -0.19 0.23 0.10 -0.04 1.46 1.56 1aovA1 LYS 47 HG3 -0.07 -0.03 0.10 -0.04 1.46 1.42 1aovA1 LYS 47 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1aovA1 LYS 47 HD3 -0.08 0.03 -0.03 -0.04 1.68 1.55 1aovA1 LYS 47 HE2 -0.10 -0.10 -0.18 -0.04 2.99 2.57 1aovA1 LYS 47 HE3 -0.05 -0.04 -0.05 -0.04 2.99 2.81 1aovA1 ALA 48 H -0.06 0.48 -0.33 -0.55 8.40 7.95 1aovA1 ALA 48 HA -0.01 0.01 0.37 -0.75 4.34 3.95 1aovA1 ALA 48 HB3 -0.04 -0.03 -0.02 -0.04 1.41 1.28 1aovA1 ILE 49 H -0.04 0.37 -0.45 -0.55 8.25 7.59 1aovA1 ILE 49 HA -0.02 0.17 0.84 -0.75 4.18 4.40 1aovA1 ILE 49 HB -0.04 0.09 -0.00 -0.04 1.89 1.90 1aovA1 ILE 49 HG12 -0.08 -0.06 -0.64 -0.04 1.49 0.67 1aovA1 ILE 49 HG13 -0.08 0.15 -0.31 -0.04 1.21 0.93 1aovA1 ILE 49 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.71 1aovA1 ILE 49 HD13 -0.15 -0.02 -0.43 -0.04 0.88 0.24 1aovA1 SER 50 H 0.03 0.33 0.07 -0.55 8.46 8.34 1aovA1 SER 50 HA 0.07 0.01 0.56 -0.75 4.49 4.37 1aovA1 SER 50 HB2 0.16 -0.02 0.01 -0.04 3.95 4.06 1aovA1 SER 50 HB3 0.27 -0.06 0.05 -0.04 3.93 4.16 1aovA1 ASN 51 H 0.04 0.62 -0.01 -0.55 8.53 8.63 1aovA1 ASN 51 HA 0.02 0.05 0.67 -0.75 4.76 4.74 1aovA1 ASN 51 HB2 0.02 0.00 0.06 -0.04 2.88 2.91 1aovA1 ASN 51 HB3 0.01 -0.05 -0.01 -0.04 2.79 2.71 1aovA1 ASN 51 HD21 0.06 -0.07 -0.02 -0.04 7.03 6.96 1aovA1 ASN 51 HD22 0.04 0.12 -0.01 -0.04 7.74 7.84 1aovA1 ASN 52 H 0.01 0.09 -0.02 -0.55 8.53 8.06 1aovA1 ASN 52 HA -0.00 0.17 0.38 -0.75 4.76 4.55 1aovA1 ASN 52 HB2 0.01 0.10 0.03 -0.04 2.88 2.98 1aovA1 ASN 52 HB3 0.01 -0.06 0.17 -0.04 2.79 2.86 1aovA1 ASN 52 HD21 0.01 -0.03 0.05 -0.04 7.03 7.01 1aovA1 ASN 52 HD22 0.00 -0.03 0.09 -0.04 7.74 7.76 1aovA1 GLU 53 H -0.01 0.83 0.54 -0.55 8.60 9.42 1aovA1 GLU 53 HA -0.00 0.11 0.97 -0.75 4.29 4.61 1aovA1 GLU 53 HB2 -0.01 0.20 0.09 -0.04 2.09 2.32 1aovA1 GLU 53 HB3 -0.01 -0.11 0.03 -0.04 1.99 1.86 1aovA1 GLU 53 HG2 -0.01 -0.09 -0.01 -0.04 2.34 2.20 1aovA1 GLU 53 HG3 -0.00 -0.04 0.00 -0.04 2.34 2.26 1aovA1 ALA 54 H -0.02 0.36 0.42 -0.55 8.40 8.60 1aovA1 ALA 54 HA -0.03 0.05 0.68 -0.75 4.34 4.29 1aovA1 ALA 54 HB3 -0.06 0.01 -0.19 -0.04 1.41 1.12 1aovA1 ASP 55 H -0.10 0.57 0.30 -0.55 8.40 8.62 1aovA1 ASP 55 HA -0.04 0.23 1.06 -0.75 4.63 5.12 1aovA1 ASP 55 HB2 -0.01 0.05 0.08 -0.04 2.71 2.78 1aovA1 ASP 55 HB3 0.01 -0.02 0.00 -0.04 2.70 2.66 1aovA1 ALA 56 H -0.37 0.27 0.28 -0.55 8.40 8.04 1aovA1 ALA 56 HA -0.26 0.37 0.81 -0.75 4.34 4.50 1aovA1 ALA 56 HB3 -0.41 0.01 -0.12 -0.04 1.41 0.85 1aovA1 ILE 57 H -0.26 0.49 0.34 -0.55 8.25 8.26 1aovA1 ILE 57 HA -0.58 0.16 0.67 -0.75 4.18 3.67 1aovA1 ILE 57 HB 0.04 0.00 -0.27 -0.04 1.89 1.62 1aovA1 ILE 57 HG12 -0.15 0.03 -0.34 -0.04 1.49 0.99 1aovA1 ILE 57 HG13 -0.08 0.02 -0.02 -0.04 1.21 1.10 1aovA1 ILE 57 HG23 -0.08 -0.01 0.07 -0.04 0.93 0.86 1aovA1 ILE 57 HD13 0.03 -0.01 -0.24 -0.04 0.88 0.62 1aovA1 SER 58 H 0.35 0.19 0.16 -0.55 8.46 8.61 1aovA1 SER 58 HA 0.38 0.23 0.62 -0.75 4.49 4.97 1aovA1 SER 58 HB2 0.73 0.01 0.15 -0.04 3.95 4.81 1aovA1 SER 58 HB3 0.41 -0.03 0.23 -0.04 3.93 4.50 1aovA1 LEU 59 H 0.19 0.78 0.32 -0.55 8.37 9.11 1aovA1 LEU 59 HA 0.09 0.10 0.91 -0.75 4.35 4.70 1aovA1 LEU 59 HB2 0.11 0.18 0.09 -0.04 1.64 1.97 1aovA1 LEU 59 HB3 0.06 -0.06 0.04 -0.04 1.64 1.64 1aovA1 LEU 59 HG -0.01 -0.18 -0.12 -0.04 1.64 1.29 1aovA1 LEU 59 HD13 0.12 0.01 -0.25 -0.04 0.93 0.77 1aovA1 LEU 59 HD23 0.09 0.03 -0.26 -0.04 0.89 0.71 1aovA1 ASP 60 H -0.07 0.06 0.20 -0.55 8.40 8.04 1aovA1 ASP 60 HA -0.70 0.21 0.76 -0.75 4.63 4.15 1aovA1 ASP 60 HB2 0.02 0.14 0.08 -0.04 2.71 2.91 1aovA1 ASP 60 HB3 -0.10 -0.08 0.18 -0.04 2.70 2.66 1aovA1 GLY 61 H -0.09 0.26 0.06 -0.55 8.43 8.11 1aovA1 GLY 61 HA2 0.09 0.22 0.30 -0.51 4.01 4.10 1aovA1 GLY 61 HA3 0.20 0.06 0.32 -0.51 4.01 4.08 1aovA1 GLY 62 H 0.11 0.04 -0.12 -0.55 8.43 7.91 1aovA1 GLY 62 HA2 -0.13 0.15 0.55 -0.51 4.01 4.08 1aovA1 GLY 62 HA3 -0.03 0.02 0.26 -0.51 4.01 3.75 1aovA1 GLN 63 H -0.07 0.12 -0.12 -0.55 8.47 7.86 1aovA1 GLN 63 HA -0.09 0.09 0.58 -0.75 4.36 4.19 1aovA1 GLN 63 HB2 -0.14 -0.10 0.27 -0.04 2.15 2.13 1aovA1 GLN 63 HB3 -0.25 0.03 -0.01 -0.04 2.02 1.75 1aovA1 GLN 63 HG2 -1.19 0.04 0.03 -0.04 2.40 1.23 1aovA1 GLN 63 HG3 -0.34 -0.04 0.06 -0.04 2.39 2.02 1aovA1 GLN 63 HE21 -0.17 0.04 0.04 -0.04 6.97 6.84 1aovA1 GLN 63 HE22 -0.51 0.03 0.03 -0.04 7.69 7.20 1aovA1 VAL 64 H 0.04 0.59 -0.08 -0.55 8.24 8.24 1aovA1 VAL 64 HA 0.10 0.02 0.30 -0.75 4.13 3.80 1aovA1 VAL 64 HB 0.11 -0.09 -0.05 -0.04 2.12 2.05 1aovA1 VAL 64 HG13 0.12 0.10 -0.16 -0.04 0.97 1.00 1aovA1 VAL 64 HG23 0.19 0.02 -0.17 -0.04 0.95 0.95 1aovA1 PHE 65 H 0.20 0.30 -0.42 -0.55 8.34 7.87 1aovA1 PHE 65 HA 0.08 -0.02 0.33 -0.75 4.62 4.24 1aovA1 PHE 65 HB2 -0.11 0.04 0.15 -0.04 3.15 3.18 1aovA1 PHE 65 HB3 -0.06 0.24 0.20 -0.04 3.06 3.40 1aovA1 PHE 65 HD2 -0.07 -0.01 -0.07 -0.04 7.28 7.09 1aovA1 PHE 65 HE2 -0.48 0.07 -0.05 -0.04 7.38 6.88 1aovA1 PHE 65 HZ -0.26 0.04 -0.15 -0.04 7.32 6.92 1aovA1 GLU 66 H 0.32 0.32 -0.06 -0.55 8.60 8.64 1aovA1 GLU 66 HA 0.12 0.04 0.20 -0.75 4.29 3.90 1aovA1 GLU 66 HB2 0.21 0.00 0.12 -0.04 2.09 2.38 1aovA1 GLU 66 HB3 0.31 -0.01 0.13 -0.04 1.99 2.39 1aovA1 GLU 66 HG2 0.23 0.18 0.12 -0.04 2.34 2.83 1aovA1 GLU 66 HG3 0.18 -0.03 -0.16 -0.04 2.34 2.28 1aovA1 ALA 67 H 0.13 0.48 -0.31 -0.55 8.40 8.14 1aovA1 ALA 67 HA 0.03 -0.01 0.50 -0.75 4.34 4.11 1aovA1 ALA 67 HB3 0.07 -0.00 -0.02 -0.04 1.41 1.42 1aovA1 GLY 68 H 0.05 0.59 -0.16 -0.55 8.43 8.36 1aovA1 GLY 68 HA2 0.05 -0.00 0.80 -0.51 4.01 4.35 1aovA1 GLY 68 HA3 -0.00 -0.11 0.42 -0.51 4.01 3.81 1aovA1 LEU 69 H 0.08 0.34 -0.25 -0.55 8.37 8.00 1aovA1 LEU 69 HA -0.03 -0.02 0.48 -0.75 4.35 4.03 1aovA1 LEU 69 HB2 0.02 -0.00 0.17 -0.04 1.64 1.78 1aovA1 LEU 69 HB3 0.05 0.07 -0.00 -0.04 1.64 1.72 1aovA1 LEU 69 HG -0.04 -0.02 0.04 -0.04 1.64 1.58 1aovA1 LEU 69 HD13 -0.30 0.00 -0.12 -0.04 0.93 0.47 1aovA1 LEU 69 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.84 1aovA1 ALA 70 H -0.04 0.02 0.16 -0.55 8.40 7.99 1aovA1 ALA 70 HA -0.15 0.02 0.04 -0.75 4.34 3.50 1aovA1 ALA 70 HB3 -0.08 -0.01 0.05 -0.04 1.41 1.33 1aovA1 PRO 71 HA -0.22 -0.00 0.23 -0.51 4.44 3.94 1aovA1 PRO 71 HB2 -0.22 0.01 0.10 -0.04 2.28 2.13 1aovA1 PRO 71 HB3 -0.21 0.00 0.03 -0.04 2.02 1.81 1aovA1 PRO 71 HG2 -0.88 0.03 -0.03 -0.04 2.03 1.11 1aovA1 PRO 71 HG3 -0.30 -0.02 0.06 -0.04 2.03 1.74 1aovA1 PRO 71 HD2 -1.49 0.11 0.07 -0.04 3.68 2.32 1aovA1 PRO 71 HD3 -0.35 0.10 0.51 -0.04 3.65 3.87 1aovA1 TYR 72 H -0.74 0.61 0.08 -0.55 8.29 7.69 1aovA1 TYR 72 HA -0.00 0.09 0.66 -0.75 4.56 4.56 1aovA1 TYR 72 HB2 0.01 0.21 -0.00 -0.04 3.06 3.24 1aovA1 TYR 72 HB3 0.00 -0.05 -0.03 -0.04 2.98 2.87 1aovA1 TYR 72 HD2 0.01 0.13 -0.02 -0.04 7.15 7.23 1aovA1 TYR 72 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1aovA1 LYS 73 H 0.04 0.20 -0.12 -0.55 8.42 7.99 1aovA1 LYS 73 HA 0.04 0.35 0.73 -0.75 4.32 4.68 1aovA1 LYS 73 HB2 -0.00 0.04 0.14 -0.04 1.87 2.00 1aovA1 LYS 73 HB3 -0.01 -0.03 -0.10 -0.04 1.79 1.60 1aovA1 LYS 73 HG2 -0.00 -0.05 0.10 -0.04 1.46 1.47 1aovA1 LYS 73 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.42 1aovA1 LYS 73 HD2 -0.02 0.04 0.00 -0.04 1.69 1.68 1aovA1 LYS 73 HD3 0.00 -0.02 0.16 -0.04 1.68 1.78 1aovA1 LYS 73 HE2 -0.01 0.00 0.04 -0.04 2.99 2.98 1aovA1 LYS 73 HE3 -0.01 0.02 0.07 -0.04 2.99 3.03 1aovA1 LEU 74 H 0.08 0.67 -0.09 -0.55 8.37 8.49 1aovA1 LEU 74 HA 0.03 0.16 0.77 -0.75 4.35 4.56 1aovA1 LEU 74 HB2 0.05 -0.05 -0.16 -0.04 1.64 1.44 1aovA1 LEU 74 HB3 0.03 -0.03 -0.09 -0.04 1.64 1.52 1aovA1 LEU 74 HG 0.11 0.24 -0.10 -0.04 1.64 1.85 1aovA1 LEU 74 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.74 1aovA1 LEU 74 HD23 0.07 -0.02 -0.32 -0.04 0.89 0.58 1aovA1 LYS 75 H 0.01 0.55 0.17 -0.55 8.42 8.60 1aovA1 LYS 75 HA 0.02 0.16 0.94 -0.75 4.32 4.69 1aovA1 LYS 75 HB2 -0.02 0.14 0.01 -0.04 1.87 1.96 1aovA1 LYS 75 HB3 -0.00 -0.05 -0.24 -0.04 1.79 1.45 1aovA1 LYS 75 HG2 -0.01 -0.08 -0.11 -0.04 1.46 1.21 1aovA1 LYS 75 HG3 -0.02 -0.05 -0.20 -0.04 1.46 1.16 1aovA1 LYS 75 HD2 -0.04 0.05 -0.06 -0.04 1.69 1.59 1aovA1 LYS 75 HD3 -0.04 -0.05 -0.08 -0.04 1.68 1.46 1aovA1 LYS 75 HE2 -0.06 -0.02 -0.50 -0.04 2.99 2.36 1aovA1 LYS 75 HE3 -0.07 0.41 -0.12 -0.04 2.99 3.17 1aovA1 PRO 76 HA -0.00 0.17 0.54 -0.51 4.44 4.64 1aovA1 PRO 76 HB2 -0.38 0.03 -0.06 -0.04 2.28 1.82 1aovA1 PRO 76 HB3 -0.04 0.03 -0.06 -0.04 2.02 1.91 1aovA1 PRO 76 HG2 0.08 0.03 -0.16 -0.04 2.03 1.95 1aovA1 PRO 76 HG3 0.15 0.03 -0.08 -0.04 2.03 2.09 1aovA1 PRO 76 HD2 -0.05 0.17 -0.13 -0.04 3.68 3.63 1aovA1 PRO 76 HD3 0.03 -0.01 0.09 -0.04 3.65 3.72 1aovA1 ILE 77 H -0.01 0.36 0.33 -0.55 8.25 8.38 1aovA1 ILE 77 HA -0.15 0.24 0.95 -0.75 4.18 4.46 1aovA1 ILE 77 HB -0.05 -0.05 0.03 -0.04 1.89 1.78 1aovA1 ILE 77 HG12 0.05 -0.02 -0.13 -0.04 1.49 1.34 1aovA1 ILE 77 HG13 0.09 0.06 -0.19 -0.04 1.21 1.13 1aovA1 ILE 77 HG23 -0.03 0.02 -0.14 -0.04 0.93 0.73 1aovA1 ILE 77 HD13 0.14 -0.02 -0.14 -0.04 0.88 0.83 1aovA1 ALA 78 H -0.03 0.39 0.11 -0.55 8.40 8.33 1aovA1 ALA 78 HA -0.19 0.18 0.74 -0.75 4.34 4.31 1aovA1 ALA 78 HB3 0.19 0.00 -0.14 -0.04 1.41 1.42 1aovA1 ALA 79 H -0.00 0.59 0.24 -0.55 8.40 8.68 1aovA1 ALA 79 HA 0.16 0.25 1.04 -0.75 4.34 5.03 1aovA1 ALA 79 HB3 0.22 -0.01 -0.09 -0.04 1.41 1.49 1aovA1 GLU 80 H 0.11 0.24 0.19 -0.55 8.60 8.59 1aovA1 GLU 80 HA -0.16 0.28 0.99 -0.75 4.29 4.64 1aovA1 GLU 80 HB2 -0.31 -0.14 0.07 -0.04 2.09 1.67 1aovA1 GLU 80 HB3 -0.56 0.00 0.20 -0.04 1.99 1.59 1aovA1 GLU 80 HG2 -0.08 0.06 0.02 -0.04 2.34 2.30 1aovA1 GLU 80 HG3 0.13 0.31 0.13 -0.04 2.34 2.87 1aovA1 VAL 81 H -0.43 0.40 0.45 -0.55 8.24 8.10 1aovA1 VAL 81 HA -0.18 0.51 1.02 -0.75 4.13 4.72 1aovA1 VAL 81 HB -0.12 -0.01 0.08 -0.04 2.12 2.03 1aovA1 VAL 81 HG13 -0.01 -0.00 0.03 -0.04 0.97 0.94 1aovA1 VAL 81 HG23 0.01 0.02 -0.34 -0.04 0.95 0.60 1aovA1 TYR 82 H 0.04 0.12 0.28 -0.55 8.29 8.18 1aovA1 TYR 82 HA -0.01 0.25 1.11 -0.75 4.56 5.16 1aovA1 TYR 82 HB2 0.06 0.01 -0.07 -0.04 3.06 3.02 1aovA1 TYR 82 HB3 0.00 0.04 0.01 -0.04 2.98 2.99 1aovA1 TYR 82 HD2 0.05 0.08 -0.35 -0.04 7.15 6.89 1aovA1 TYR 82 HE2 0.14 -0.05 -0.13 -0.04 6.85 6.76 1aovA1 GLU 83 H 0.10 -0.13 0.15 -0.55 8.60 8.18 1aovA1 GLU 83 HA 0.09 0.21 0.66 -0.75 4.29 4.50 1aovA1 GLU 83 HB2 0.08 -0.15 -0.15 -0.04 2.09 1.83 1aovA1 GLU 83 HB3 0.06 0.01 -0.41 -0.04 1.99 1.61 1aovA1 GLU 83 HG2 0.08 -0.05 0.03 -0.04 2.34 2.36 1aovA1 GLU 83 HG3 0.11 -0.03 -0.08 -0.04 2.34 2.30 1aovA1 ARG 84 H 0.05 0.02 0.05 -0.55 8.46 8.03 1aovA1 ARG 84 HA 0.04 0.28 0.90 -0.75 4.34 4.80 1aovA1 ARG 84 HB2 0.02 0.02 0.08 -0.04 1.90 1.98 1aovA1 ARG 84 HB3 0.03 0.07 0.05 -0.04 1.80 1.91 1aovA1 ARG 84 HG2 0.02 -0.12 0.16 -0.04 1.67 1.69 1aovA1 ARG 84 HG3 0.01 0.03 0.06 -0.04 1.67 1.73 1aovA1 ARG 84 HD2 0.01 0.06 0.05 -0.04 3.22 3.30 1aovA1 ARG 84 HD3 0.03 -0.01 0.14 -0.04 3.22 3.34 1aovA1 SER 85 H 0.03 0.10 0.15 -0.55 8.46 8.19 1aovA1 SER 85 HA 0.03 0.13 0.54 -0.75 4.49 4.43 1aovA1 SER 85 HB2 0.02 -0.03 0.16 -0.04 3.95 4.06 1aovA1 SER 85 HB3 0.02 0.04 0.07 -0.04 3.93 4.02 1aovA1 GLY 86 H 0.03 0.25 -0.04 -0.55 8.43 8.12 1aovA1 GLY 86 HA2 0.04 0.01 0.30 -0.51 4.01 3.85 1aovA1 GLY 86 HA3 0.05 0.12 0.74 -0.51 4.01 4.40 1aovA1 GLY 87 H 0.05 0.17 -0.54 -0.55 8.43 7.56 1aovA1 GLY 87 HA2 0.04 0.08 0.33 -0.51 4.01 3.94 1aovA1 GLY 87 HA3 0.04 0.07 0.51 -0.51 4.01 4.12 1aovA1 SER 88 H 0.05 0.37 0.13 -0.55 8.46 8.46 1aovA1 SER 88 HA 0.05 0.05 0.81 -0.75 4.49 4.64 1aovA1 SER 88 HB2 0.03 -0.02 -0.03 -0.04 3.95 3.89 1aovA1 SER 88 HB3 0.04 0.13 -0.28 -0.04 3.93 3.78 1aovA1 THR 89 H 0.05 0.17 0.31 -0.55 8.28 8.26 1aovA1 THR 89 HA 0.05 0.28 0.92 -0.75 4.39 4.88 1aovA1 THR 89 HB 0.18 -0.03 -0.01 -0.04 4.32 4.41 1aovA1 THR 89 HG23 0.10 0.05 0.05 -0.04 1.22 1.38 1aovA1 THR 90 H -0.01 0.22 0.17 -0.55 8.28 8.12 1aovA1 THR 90 HA 0.07 0.28 0.76 -0.75 4.39 4.74 1aovA1 THR 90 HB -0.10 -0.01 0.02 -0.04 4.32 4.19 1aovA1 THR 90 HG23 -0.33 -0.00 0.06 -0.04 1.22 0.91 1aovA1 SER 91 H 0.14 0.11 -0.00 -0.55 8.46 8.16 1aovA1 SER 91 HA -0.13 0.08 0.51 -0.75 4.49 4.20 1aovA1 SER 91 HB2 -0.32 0.00 0.09 -0.04 3.95 3.68 1aovA1 SER 91 HB3 -0.24 0.26 -0.06 -0.04 3.93 3.86 1aovA1 TYR 92 H -0.53 0.72 0.14 -0.55 8.29 8.07 1aovA1 TYR 92 HA 0.10 0.06 0.06 -0.75 4.56 4.03 1aovA1 TYR 92 HB2 0.05 0.07 -0.56 -0.04 3.06 2.58 1aovA1 TYR 92 HB3 0.08 -0.02 -0.00 -0.04 2.98 2.99 1aovA1 TYR 92 HD2 -0.02 0.02 -0.33 -0.04 7.15 6.78 1aovA1 TYR 92 HE2 0.04 -0.13 -0.05 -0.04 6.85 6.67 1aovA1 TYR 93 HA 0.00 0.05 2.26 -0.75 4.56 6.12 1aovA1 TYR 93 HB2 0.11 -0.20 0.09 -0.04 3.06 3.02 1aovA1 TYR 93 HB3 0.10 0.18 0.10 -0.04 2.98 3.32 1aovA1 TYR 93 HD2 -0.06 -0.03 0.04 -0.04 7.15 7.06 1aovA1 TYR 93 HE2 -0.12 0.05 -0.05 -0.04 6.85 6.70 1aovA1 ALA 94 H 0.17 0.54 0.16 -0.55 8.40 8.71 1aovA1 ALA 94 HA 0.16 0.21 0.99 -0.75 4.34 4.94 1aovA1 ALA 94 HB3 0.09 -0.02 0.03 -0.04 1.41 1.47 1aovA1 VAL 95 H 0.12 0.65 0.21 -0.55 8.24 8.67 1aovA1 VAL 95 HA 0.34 0.09 0.87 -0.75 4.13 4.67 1aovA1 VAL 95 HB 0.12 0.04 -0.10 -0.04 2.12 2.14 1aovA1 VAL 95 HG13 0.19 0.05 -0.13 -0.04 0.97 1.05 1aovA1 VAL 95 HG23 0.07 -0.06 -0.47 -0.04 0.95 0.45 1aovA1 ALA 96 H 0.30 0.24 0.13 -0.55 8.40 8.52 1aovA1 ALA 96 HA -0.33 0.21 1.00 -0.75 4.34 4.46 1aovA1 ALA 96 HB3 -0.19 0.01 0.12 -0.04 1.41 1.31 1aovA1 VAL 97 H -0.14 0.51 0.19 -0.55 8.24 8.26 1aovA1 VAL 97 HA 0.01 0.28 1.05 -0.75 4.13 4.72 1aovA1 VAL 97 HB -0.02 -0.05 0.17 -0.04 2.12 2.17 1aovA1 VAL 97 HG13 0.03 0.03 -0.00 -0.04 0.97 0.99 1aovA1 VAL 97 HG23 -0.07 -0.03 -0.04 -0.04 0.95 0.76 1aovA1 VAL 98 H 0.03 0.65 0.28 -0.55 8.24 8.65 1aovA1 VAL 98 HA 0.01 0.32 0.88 -0.75 4.13 4.59 1aovA1 VAL 98 HB -0.28 0.04 0.09 -0.04 2.12 1.93 1aovA1 VAL 98 HG13 -0.10 0.01 -0.27 -0.04 0.97 0.58 1aovA1 VAL 98 HG23 -0.10 -0.00 -0.39 -0.04 0.95 0.41 1aovA1 LYS 99 H -0.00 0.23 0.15 -0.55 8.42 8.24 1aovA1 LYS 99 HA 0.07 0.13 0.97 -0.75 4.32 4.74 1aovA1 LYS 99 HB2 0.03 -0.04 0.11 -0.04 1.87 1.93 1aovA1 LYS 99 HB3 -0.04 0.12 0.02 -0.04 1.79 1.85 1aovA1 LYS 99 HG2 0.28 -0.01 -0.16 -0.04 1.46 1.53 1aovA1 LYS 99 HG3 0.12 0.01 -0.12 -0.04 1.46 1.43 1aovA1 LYS 99 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 1aovA1 LYS 99 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 1aovA1 LYS 99 HE2 0.19 -0.09 -0.24 -0.04 2.99 2.80 1aovA1 LYS 99 HE3 0.05 0.06 -0.05 -0.04 2.99 3.01 1aovA1 LYS 100 H -0.12 0.77 0.35 -0.55 8.42 8.87 1aovA1 LYS 100 HA -0.05 -0.03 0.27 -0.75 4.32 3.75 1aovA1 LYS 100 HB2 -0.06 -0.01 -0.35 -0.04 1.87 1.42 1aovA1 LYS 100 HB3 -0.09 0.07 0.06 -0.04 1.79 1.79 1aovA1 LYS 100 HG2 -0.04 -0.02 -0.13 -0.04 1.46 1.24 1aovA1 LYS 100 HG3 -0.03 -0.07 -0.05 -0.04 1.46 1.26 1aovA1 LYS 100 HD2 -0.05 0.16 0.00 -0.04 1.69 1.76 1aovA1 LYS 100 HD3 -0.03 -0.07 -0.03 -0.04 1.68 1.52 1aovA1 LYS 100 HE2 -0.02 0.08 -0.13 -0.04 2.99 2.88 1aovA1 LYS 100 HE3 -0.02 0.03 0.00 -0.04 2.99 2.96 1aovA1 GLY 101 H -0.05 0.18 0.13 -0.55 8.43 8.14 1aovA1 GLY 101 HA2 -0.02 -0.06 0.30 -0.51 4.01 3.73 1aovA1 GLY 101 HA3 -0.03 0.18 0.75 -0.51 4.01 4.41 1aovA1 THR 102 H -0.03 0.34 -0.25 -0.55 8.28 7.79 1aovA1 THR 102 HA 0.06 0.06 0.54 -0.75 4.39 4.29 1aovA1 THR 102 HB 0.24 -0.03 -0.00 -0.04 4.32 4.49 1aovA1 THR 102 HG23 0.11 0.01 0.04 -0.04 1.22 1.34 1aovA1 ASP 103 H 0.13 0.14 0.04 -0.55 8.40 8.16 1aovA1 ASP 103 HA -0.02 0.22 0.82 -0.75 4.63 4.90 1aovA1 ASP 103 HB2 0.06 -0.02 0.18 -0.04 2.71 2.89 1aovA1 ASP 103 HB3 0.03 -0.03 0.07 -0.04 2.70 2.73 1aovA1 PHE 104 H -0.26 0.34 -0.05 -0.55 8.34 7.81 1aovA1 PHE 104 HA 0.04 0.18 0.89 -0.75 4.62 4.97 1aovA1 PHE 104 HB2 0.07 0.06 -0.04 -0.04 3.15 3.19 1aovA1 PHE 104 HB3 0.04 0.04 -0.07 -0.04 3.06 3.03 1aovA1 PHE 104 HD2 0.08 -0.04 -0.33 -0.04 7.28 6.94 1aovA1 PHE 104 HE2 0.06 -0.03 -0.11 -0.04 7.38 7.26 1aovA1 PHE 104 HZ 0.03 0.17 -0.06 -0.04 7.32 7.41 1aovA1 MET 105 H 0.19 0.13 0.08 -0.55 8.47 8.33 1aovA1 MET 105 HA 0.06 0.22 0.68 -0.75 4.52 4.72 1aovA1 MET 105 HB2 0.07 -0.05 -0.05 -0.04 2.15 2.09 1aovA1 MET 105 HB3 0.05 -0.06 -0.18 -0.04 2.03 1.80 1aovA1 MET 105 HG2 0.03 -0.11 -0.49 -0.04 2.63 2.02 1aovA1 MET 105 HG3 0.03 0.11 -0.09 -0.04 2.56 2.57 1aovA1 MET 105 HE3 0.00 0.01 0.08 -0.04 2.10 2.16 1aovA1 ILE 106 H 0.10 0.20 -0.05 -0.55 8.25 7.95 1aovA1 ILE 106 HA 0.29 0.08 0.09 -0.75 4.18 3.88 1aovA1 ILE 106 HB 0.01 0.04 -0.15 -0.04 1.89 1.76 1aovA1 ILE 106 HG12 -0.01 0.05 -0.20 -0.04 1.49 1.28 1aovA1 ILE 106 HG13 0.16 -0.01 -0.00 -0.04 1.21 1.31 1aovA1 ILE 106 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1aovA1 ILE 106 HD13 -0.54 0.00 -0.06 -0.04 0.88 0.23 1aovA1 LYS 107 H 0.09 0.10 -0.19 -0.55 8.42 7.87 1aovA1 LYS 107 HA 0.10 0.10 0.53 -0.75 4.32 4.30 1aovA1 LYS 107 HB2 0.06 0.04 0.08 -0.04 1.87 2.01 1aovA1 LYS 107 HB3 0.06 0.00 0.08 -0.04 1.79 1.89 1aovA1 LYS 107 HG2 0.08 -0.09 0.00 -0.04 1.46 1.40 1aovA1 LYS 107 HG3 0.07 0.06 -0.13 -0.04 1.46 1.42 1aovA1 LYS 107 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 1aovA1 LYS 107 HD3 0.04 0.00 -0.00 -0.04 1.68 1.68 1aovA1 LYS 107 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 1aovA1 LYS 107 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 1aovA1 ASP 108 H 0.17 0.40 -0.22 -0.55 8.40 8.20 1aovA1 ASP 108 HA 0.06 0.14 0.40 -0.75 4.63 4.48 1aovA1 ASP 108 HB2 0.25 0.09 0.10 -0.04 2.71 3.11 1aovA1 ASP 108 HB3 0.09 0.04 0.16 -0.04 2.70 2.95 1aovA1 LEU 109 H 0.24 0.31 -0.45 -0.55 8.37 7.93 1aovA1 LEU 109 HA 0.06 0.14 0.61 -0.75 4.35 4.41 1aovA1 LEU 109 HB2 0.46 0.07 -0.02 -0.04 1.64 2.11 1aovA1 LEU 109 HB3 0.50 -0.07 0.03 -0.04 1.64 2.06 1aovA1 LEU 109 HG 0.45 -0.01 -0.23 -0.04 1.64 1.81 1aovA1 LEU 109 HD13 0.68 -0.01 -0.09 -0.04 0.93 1.48 1aovA1 LEU 109 HD23 0.44 0.01 -0.11 -0.04 0.89 1.18 1aovA1 ARG 110 H -0.06 0.13 -0.41 -0.55 8.46 7.57 1aovA1 ARG 110 HA -1.30 0.03 0.49 -0.75 4.34 2.80 1aovA1 ARG 110 HB2 -0.11 0.02 0.13 -0.04 1.90 1.90 1aovA1 ARG 110 HB3 -0.20 -0.02 0.04 -0.04 1.80 1.59 1aovA1 ARG 110 HG2 -1.04 -0.01 0.07 -0.04 1.67 0.65 1aovA1 ARG 110 HG3 -0.12 -0.02 0.05 -0.04 1.67 1.55 1aovA1 ARG 110 HD2 -0.18 -0.09 -0.03 -0.04 3.22 2.88 1aovA1 ARG 110 HD3 -0.41 0.09 -0.13 -0.04 3.22 2.74 1aovA1 GLY 111 H -0.88 0.49 0.47 -0.55 8.43 7.96 1aovA1 GLY 111 HA2 -0.21 -0.01 0.45 -0.51 4.01 3.73 1aovA1 GLY 111 HA3 -0.18 0.04 0.68 -0.51 4.01 4.03 1aovA1 LYS 112 H 0.02 0.29 0.20 -0.55 8.42 8.38 1aovA1 LYS 112 HA -0.06 0.20 0.85 -0.75 4.32 4.55 1aovA1 LYS 112 HB2 0.33 0.12 0.08 -0.04 1.87 2.36 1aovA1 LYS 112 HB3 0.18 0.06 -0.06 -0.04 1.79 1.92 1aovA1 LYS 112 HG2 -0.44 -0.07 -0.07 -0.04 1.46 0.83 1aovA1 LYS 112 HG3 -0.47 -0.05 0.03 -0.04 1.46 0.93 1aovA1 LYS 112 HD2 -0.18 -0.08 -0.54 -0.04 1.69 0.85 1aovA1 LYS 112 HD3 -0.52 0.17 -0.04 -0.04 1.68 1.25 1aovA1 LYS 112 HE2 -0.24 -0.02 -0.07 -0.04 2.99 2.62 1aovA1 LYS 112 HE3 -0.19 0.13 -0.50 -0.04 2.99 2.40 1aovA1 THR 113 H 0.00 0.17 0.08 -0.55 8.28 7.98 1aovA1 THR 113 HA 0.06 0.40 0.83 -0.75 4.39 4.93 1aovA1 THR 113 HB 0.02 0.02 -0.11 -0.04 4.32 4.21 1aovA1 THR 113 HG23 -0.00 0.02 -0.26 -0.04 1.22 0.93 1aovA1 SER 114 H -0.06 0.46 0.27 -0.55 8.46 8.58 1aovA1 SER 114 HA -0.14 0.01 0.86 -0.75 4.49 4.46 1aovA1 SER 114 HB2 -0.24 0.06 0.06 -0.04 3.95 3.78 1aovA1 SER 114 HB3 -0.60 0.02 -0.07 -0.04 3.93 3.24 1aovA1 CYS 115 H -0.15 0.74 0.45 -0.55 8.50 8.99 1aovA1 CYS 115 HA -0.00 0.13 0.84 -0.75 4.58 4.80 1aovA1 CYS 115 HB2 -0.14 -0.08 0.18 -0.04 2.97 2.89 1aovA1 CYS 115 HB3 -0.19 0.09 0.15 -0.04 2.97 2.98 1aovA1 HIS 116 H 0.13 0.33 0.28 -0.55 8.41 8.61 1aovA1 HIS 116 HA 0.05 0.13 1.09 -0.75 4.63 5.15 1aovA1 HIS 116 HB2 0.06 0.03 0.15 -0.04 3.26 3.46 1aovA1 HIS 116 HB3 0.10 -0.07 0.29 -0.04 3.20 3.48 1aovA1 HIS 116 HD2 -0.02 -0.04 -0.58 -0.04 6.97 6.29 1aovA1 HIS 116 HE1 -0.27 -0.06 -0.02 -0.04 7.75 7.37 1aovA1 THR 117 H 0.08 0.05 0.25 -0.55 8.28 8.11 1aovA1 THR 117 HA -0.07 0.40 0.78 -0.75 4.39 4.74 1aovA1 THR 117 HB -0.33 -0.13 -0.06 -0.04 4.32 3.77 1aovA1 THR 117 HG23 -0.33 0.09 -0.20 -0.04 1.22 0.74 1aovA1 GLY 118 H 0.03 0.22 0.12 -0.55 8.43 8.25 1aovA1 GLY 118 HA2 -0.07 0.15 0.26 -0.51 4.01 3.84 1aovA1 GLY 118 HA3 -0.07 0.08 0.42 -0.51 4.01 3.93 1aovA1 LEU 119 H -0.19 0.58 0.11 -0.55 8.37 8.33 1aovA1 LEU 119 HA -0.57 0.04 0.67 -0.75 4.35 3.74 1aovA1 LEU 119 HB2 -0.51 -0.00 -0.08 -0.04 1.64 1.01 1aovA1 LEU 119 HB3 -0.29 0.10 -0.00 -0.04 1.64 1.41 1aovA1 LEU 119 HG -0.45 0.03 -0.32 -0.04 1.64 0.86 1aovA1 LEU 119 HD13 -1.30 -0.03 -0.00 -0.04 0.93 -0.44 1aovA1 LEU 119 HD23 -0.28 -0.00 -0.06 -0.04 0.89 0.50 1aovA1 GLY 120 H -0.48 0.14 0.14 -0.55 8.43 7.68 1aovA1 GLY 120 HA2 0.05 0.03 0.25 -0.51 4.01 3.83 1aovA1 GLY 120 HA3 -0.08 0.11 0.34 -0.51 4.01 3.87 1aovA1 ARG 121 H 0.10 0.21 -0.24 -0.55 8.46 7.98 1aovA1 ARG 121 HA 0.04 0.19 0.69 -0.75 4.34 4.50 1aovA1 ARG 121 HB2 0.03 0.06 -0.06 -0.04 1.90 1.88 1aovA1 ARG 121 HB3 -0.02 -0.11 -0.05 -0.04 1.80 1.57 1aovA1 ARG 121 HG2 -0.02 0.05 -0.13 -0.04 1.67 1.52 1aovA1 ARG 121 HG3 -0.04 0.15 -0.49 -0.04 1.67 1.25 1aovA1 ARG 121 HD2 -0.08 0.11 -0.14 -0.04 3.22 3.08 1aovA1 ARG 121 HD3 -0.08 -0.01 -0.48 -0.04 3.22 2.60 1aovA1 SER 122 H 0.07 0.22 0.10 -0.55 8.46 8.31 1aovA1 SER 122 HA 0.09 0.05 0.43 -0.75 4.49 4.31 1aovA1 SER 122 HB2 0.05 -0.01 0.16 -0.04 3.95 4.11 1aovA1 SER 122 HB3 0.05 0.10 0.07 -0.04 3.93 4.11 1aovA1 ALA 123 H 0.09 0.09 -0.05 -0.55 8.40 7.99 1aovA1 ALA 123 HA 0.05 0.10 0.16 -0.75 4.34 3.90 1aovA1 ALA 123 HB3 0.24 0.01 -0.06 -0.04 1.41 1.56 1aovA1 GLY 124 H 0.03 -0.07 -0.37 -0.55 8.43 7.48 1aovA1 GLY 124 HA2 0.01 0.32 0.66 -0.51 4.01 4.48 1aovA1 GLY 124 HA3 0.06 -0.27 0.38 -0.51 4.01 3.66 1aovA1 TRP 125 H 0.10 0.31 -0.19 -0.55 7.97 7.65 1aovA1 TRP 125 HA -0.05 0.20 0.80 -0.75 4.62 4.82 1aovA1 TRP 125 HB2 -0.06 0.12 0.08 -0.04 3.23 3.33 1aovA1 TRP 125 HB3 -0.08 -0.00 0.24 -0.04 3.23 3.35 1aovA1 TRP 125 HD1 -0.12 0.01 -0.04 -0.04 7.22 7.03 1aovA1 TRP 125 HE1 -0.20 0.06 -0.05 -0.04 10.20 9.97 1aovA1 TRP 125 HE3 -0.15 0.18 0.16 -0.04 7.59 7.75 1aovA1 TRP 125 HZ2 -0.24 0.05 -0.06 -0.04 7.44 7.15 1aovA1 TRP 125 HZ3 -0.41 0.04 -0.02 -0.04 7.13 6.69 1aovA1 TRP 125 HH2 -0.15 -0.06 -0.03 -0.04 7.19 6.90 1aovA1 ASN 126 H 0.09 0.36 0.21 -0.55 8.53 8.65 1aovA1 ASN 126 HA -0.23 0.03 0.03 -0.75 4.76 3.84 1aovA1 ASN 126 HB2 0.06 -0.06 0.15 -0.04 2.88 2.99 1aovA1 ASN 126 HB3 -0.03 0.08 -0.08 -0.04 2.79 2.72 1aovA1 ASN 126 HD21 0.07 0.05 -0.21 -0.04 7.03 6.90 1aovA1 ASN 126 HD22 0.09 -0.02 -0.08 -0.04 7.74 7.69 1aovA1 ILE 127 H -0.07 0.45 -0.01 -0.55 8.25 8.07 1aovA1 ILE 127 HA -0.01 0.05 0.31 -0.75 4.18 3.78 1aovA1 ILE 127 HB -0.07 0.16 0.04 -0.04 1.89 1.97 1aovA1 ILE 127 HG12 0.00 -0.09 -0.11 -0.04 1.49 1.25 1aovA1 ILE 127 HG13 -0.05 -0.07 -0.18 -0.04 1.21 0.87 1aovA1 ILE 127 HG23 0.09 0.02 -0.21 -0.04 0.93 0.78 1aovA1 ILE 127 HD13 0.03 0.02 -0.12 -0.04 0.88 0.76 1aovA1 PRO 128 HA -0.24 0.03 0.09 -0.51 4.44 3.80 1aovA1 PRO 128 HB2 -2.00 0.05 -0.02 -0.04 2.28 0.26 1aovA1 PRO 128 HB3 -1.77 0.02 0.05 -0.04 2.02 0.28 1aovA1 PRO 128 HG2 -0.79 0.05 -0.06 -0.04 2.03 1.19 1aovA1 PRO 128 HG3 -0.90 0.07 -0.05 -0.04 2.03 1.10 1aovA1 PRO 128 HD2 -0.32 -0.05 -0.68 -0.04 3.68 2.60 1aovA1 PRO 128 HD3 -0.32 0.23 -0.01 -0.04 3.65 3.51 1aovA1 ILE 129 H -0.69 0.52 -0.10 -0.55 8.25 7.44 1aovA1 ILE 129 HA -0.49 -0.00 0.35 -0.75 4.18 3.28 1aovA1 ILE 129 HB -1.27 0.26 0.06 -0.04 1.89 0.89 1aovA1 ILE 129 HG12 -0.92 0.01 0.06 -0.04 1.49 0.60 1aovA1 ILE 129 HG13 -2.97 -0.09 0.05 -0.04 1.21 -1.83 1aovA1 ILE 129 HG23 -0.89 -0.02 -0.09 -0.04 0.93 -0.10 1aovA1 ILE 129 HD13 -0.36 -0.01 -0.03 -0.04 0.88 0.45 1aovA1 GLY 130 H -0.38 0.52 -0.13 -0.55 8.43 7.89 1aovA1 GLY 130 HA2 -0.30 -0.03 0.32 -0.51 4.01 3.49 1aovA1 GLY 130 HA3 -0.28 0.19 0.46 -0.51 4.01 3.86 1aovA1 THR 131 H -0.12 0.56 -0.11 -0.55 8.28 8.05 1aovA1 THR 131 HA -0.06 0.04 0.53 -0.75 4.39 4.15 1aovA1 THR 131 HB 0.31 0.11 0.21 -0.04 4.32 4.91 1aovA1 THR 131 HG23 -0.07 -0.03 -0.04 -0.04 1.22 1.04 1aovA1 LEU 132 H 0.00 0.70 0.06 -0.55 8.37 8.58 1aovA1 LEU 132 HA -0.03 -0.08 0.20 -0.75 4.35 3.69 1aovA1 LEU 132 HB2 -0.22 0.15 0.15 -0.04 1.64 1.67 1aovA1 LEU 132 HB3 -0.36 -0.10 0.03 -0.04 1.64 1.17 1aovA1 LEU 132 HG 0.38 0.16 0.11 -0.04 1.64 2.25 1aovA1 LEU 132 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.76 1aovA1 LEU 132 HD23 0.28 -0.03 -0.03 -0.04 0.89 1.07 1aovA1 ILE 133 H -0.16 0.33 -0.52 -0.55 8.25 7.34 1aovA1 ILE 133 HA -0.00 0.25 0.59 -0.75 4.18 4.26 1aovA1 ILE 133 HB -0.18 0.04 0.22 -0.04 1.89 1.93 1aovA1 ILE 133 HG12 0.14 -0.02 0.02 -0.04 1.49 1.59 1aovA1 ILE 133 HG13 -0.17 -0.04 -0.02 -0.04 1.21 0.94 1aovA1 ILE 133 HG23 0.21 0.01 -0.05 -0.04 0.93 1.07 1aovA1 ILE 133 HD13 -0.40 -0.04 -0.20 -0.04 0.88 0.20 1aovA1 HIS 134 H -0.12 0.60 0.16 -0.55 8.41 8.50 1aovA1 HIS 134 HA 0.03 0.20 0.21 -0.75 4.63 4.32 1aovA1 HIS 134 HB2 -0.03 0.03 0.24 -0.04 3.26 3.47 1aovA1 HIS 134 HB3 0.01 -0.08 0.01 -0.04 3.20 3.09 1aovA1 HIS 134 HD2 -0.06 -0.13 -0.03 -0.04 6.97 6.70 1aovA1 HIS 134 HE1 0.04 0.01 -0.03 -0.04 7.75 7.72 1aovA1 ARG 135 H 0.05 0.46 -0.32 -0.55 8.46 8.10 1aovA1 ARG 135 HA 0.04 -0.04 0.39 -0.75 4.34 3.98 1aovA1 ARG 135 HB2 0.01 0.01 0.01 -0.04 1.90 1.89 1aovA1 ARG 135 HB3 0.02 -0.06 -0.01 -0.04 1.80 1.70 1aovA1 ARG 135 HG2 -0.01 -0.03 -0.02 -0.04 1.67 1.56 1aovA1 ARG 135 HG3 0.00 0.17 -0.11 -0.04 1.67 1.69 1aovA1 ARG 135 HD2 -0.07 -0.06 -0.20 -0.04 3.22 2.85 1aovA1 ARG 135 HD3 -0.01 -0.00 -0.10 -0.04 3.22 3.07 1aovA1 GLU 136 H 0.03 0.39 -0.25 -0.55 8.60 8.23 1aovA1 GLU 136 HA 0.05 0.22 0.14 -0.75 4.29 3.95 1aovA1 GLU 136 HB2 0.04 -0.01 0.20 -0.04 2.09 2.27 1aovA1 GLU 136 HB3 0.04 0.02 -0.21 -0.04 1.99 1.81 1aovA1 GLU 136 HG2 0.04 -0.05 -0.04 -0.04 2.34 2.25 1aovA1 GLU 136 HG3 0.06 -0.05 -0.16 -0.04 2.34 2.15 1aovA1 ASP 137 H 0.03 0.07 -0.03 -0.55 8.40 7.93 1aovA1 ASP 137 HA 0.14 0.00 0.29 -0.75 4.63 4.31 1aovA1 ASP 137 HB2 -0.14 0.06 0.13 -0.04 2.71 2.72 1aovA1 ASP 137 HB3 0.14 -0.01 0.04 -0.04 2.70 2.83 1aovA1 ILE 138 H -0.16 0.60 -0.14 -0.55 8.25 8.00 1aovA1 ILE 138 HA 0.00 0.04 0.80 -0.75 4.18 4.27 1aovA1 ILE 138 HB -0.23 0.05 -0.18 -0.04 1.89 1.49 1aovA1 ILE 138 HG12 -1.24 0.04 -0.12 -0.04 1.49 0.13 1aovA1 ILE 138 HG13 -0.94 -0.01 -0.17 -0.04 1.21 0.04 1aovA1 ILE 138 HG23 -0.08 -0.04 -0.22 -0.04 0.93 0.56 1aovA1 ILE 138 HD13 -0.40 -0.02 -0.05 -0.04 0.88 0.37 1aovA1 GLU 139 H 0.12 0.12 0.02 -0.55 8.60 8.31 1aovA1 GLU 139 HA 0.12 0.20 0.40 -0.75 4.29 4.26 1aovA1 GLU 139 HB2 0.11 -0.04 0.14 -0.04 2.09 2.25 1aovA1 GLU 139 HB3 0.09 -0.10 0.15 -0.04 1.99 2.08 1aovA1 GLU 139 HG2 0.06 -0.02 -0.03 -0.04 2.34 2.32 1aovA1 GLU 139 HG3 0.08 0.47 -0.12 -0.04 2.34 2.72 1aovA1 TRP 140 H 0.30 0.47 0.16 -0.55 7.97 8.35 1aovA1 TRP 140 HA 0.02 0.07 0.55 -0.75 4.62 4.50 1aovA1 TRP 140 HB2 0.00 -0.02 -0.25 -0.04 3.23 2.92 1aovA1 TRP 140 HB3 -0.01 0.11 0.12 -0.04 3.23 3.41 1aovA1 TRP 140 HD1 0.03 0.08 -0.18 -0.04 7.22 7.11 1aovA1 TRP 140 HE1 0.04 -0.28 -0.23 -0.04 10.20 9.70 1aovA1 TRP 140 HE3 -0.03 0.02 0.02 -0.04 7.59 7.56 1aovA1 TRP 140 HZ2 0.03 -0.13 0.03 -0.04 7.44 7.34 1aovA1 TRP 140 HZ3 -0.02 0.91 -0.01 -0.04 7.13 7.97 1aovA1 TRP 140 HH2 0.02 0.27 0.10 -0.04 7.19 7.54 1aovA1 GLU 141 H -0.13 0.22 0.01 -0.55 8.60 8.15 1aovA1 GLU 141 HA -0.29 0.16 0.64 -0.75 4.29 4.04 1aovA1 GLU 141 HB2 -0.04 -0.01 -0.27 -0.04 2.09 1.73 1aovA1 GLU 141 HB3 -0.07 0.01 0.07 -0.04 1.99 1.95 1aovA1 GLU 141 HG2 -0.06 0.03 -0.12 -0.04 2.34 2.15 1aovA1 GLU 141 HG3 -0.07 0.16 -0.05 -0.04 2.34 2.34 1aovA1 GLY 142 H -0.33 0.27 0.20 -0.55 8.43 8.02 1aovA1 GLY 142 HA2 -0.16 0.04 0.31 -0.51 4.01 3.69 1aovA1 GLY 142 HA3 -0.13 0.15 0.77 -0.51 4.01 4.29 1aovA1 ILE 143 H -0.32 0.05 0.10 -0.55 8.25 7.52 1aovA1 ILE 143 HA -0.12 0.05 0.69 -0.75 4.18 4.04 1aovA1 ILE 143 HB -0.13 -0.01 0.05 -0.04 1.89 1.76 1aovA1 ILE 143 HG12 -0.00 0.02 -0.33 -0.04 1.49 1.14 1aovA1 ILE 143 HG13 0.02 0.17 0.08 -0.04 1.21 1.44 1aovA1 ILE 143 HG23 -0.04 -0.00 0.09 -0.04 0.93 0.94 1aovA1 ILE 143 HD13 0.09 -0.02 -0.06 -0.04 0.88 0.85 1aovA1 GLU 144 H -0.05 0.06 0.26 -0.55 8.60 8.33 1aovA1 GLU 144 HA -0.02 0.17 0.67 -0.75 4.29 4.36 1aovA1 GLU 144 HB2 -0.03 -0.06 0.06 -0.04 2.09 2.02 1aovA1 GLU 144 HB3 -0.02 0.01 0.03 -0.04 1.99 1.97 1aovA1 GLU 144 HG2 -0.06 0.21 -0.24 -0.04 2.34 2.21 1aovA1 GLU 144 HG3 -0.04 0.01 -0.04 -0.04 2.34 2.23 1aovA1 SER 145 H -0.02 0.08 0.04 -0.55 8.46 8.01 1aovA1 SER 145 HA 0.01 0.09 0.28 -0.75 4.49 4.12 1aovA1 SER 145 HB2 0.00 0.09 -0.20 -0.04 3.95 3.80 1aovA1 SER 145 HB3 0.00 -0.01 0.13 -0.04 3.93 4.01 1aovA1 GLY 146 H -0.00 0.11 0.16 -0.55 8.43 8.15 1aovA1 GLY 146 HA2 0.01 0.21 0.95 -0.51 4.01 4.67 1aovA1 GLY 146 HA3 -0.02 0.11 0.31 -0.51 4.01 3.91 1aovA1 ILE 147 H 0.04 0.14 0.11 -0.55 8.25 7.99 1aovA1 ILE 147 HA 0.08 0.00 0.38 -0.75 4.18 3.88 1aovA1 ILE 147 HB 0.06 0.03 0.10 -0.04 1.89 2.04 1aovA1 ILE 147 HG12 0.04 0.00 -0.03 -0.04 1.49 1.47 1aovA1 ILE 147 HG13 0.04 -0.01 0.02 -0.04 1.21 1.22 1aovA1 ILE 147 HG23 0.06 0.01 -0.05 -0.04 0.93 0.91 1aovA1 ILE 147 HD13 0.03 0.01 0.01 -0.04 0.88 0.89 1aovA1 SER 148 H 0.14 0.02 0.01 -0.55 8.46 8.08 1aovA1 SER 148 HA 0.44 0.28 0.96 -0.75 4.49 5.42 1aovA1 SER 148 HB2 0.63 0.04 0.07 -0.04 3.95 4.65 1aovA1 SER 148 HB3 0.21 0.32 -0.31 -0.04 3.93 4.10 1aovA1 GLU 149 H 0.32 0.19 0.10 -0.55 8.60 8.67 1aovA1 GLU 149 HA -0.62 0.13 0.17 -0.75 4.29 3.21 1aovA1 GLU 149 HB2 0.09 0.00 0.18 -0.04 2.09 2.32 1aovA1 GLU 149 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.97 1aovA1 GLU 149 HG2 -0.29 0.10 0.10 -0.04 2.34 2.20 1aovA1 GLU 149 HG3 -0.01 0.05 0.05 -0.04 2.34 2.40 1aovA1 GLN 150 H 0.04 0.09 -0.15 -0.55 8.47 7.91 1aovA1 GLN 150 HA 0.08 0.06 0.45 -0.75 4.36 4.20 1aovA1 GLN 150 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 1aovA1 GLN 150 HB3 0.01 -0.03 0.14 -0.04 2.02 2.10 1aovA1 GLN 150 HG2 -0.11 -0.07 -0.04 -0.04 2.40 2.15 1aovA1 GLN 150 HG3 -0.10 0.02 -0.04 -0.04 2.39 2.23 1aovA1 GLN 150 HE21 -0.05 0.06 -0.13 -0.04 6.97 6.80 1aovA1 GLN 150 HE22 0.07 0.11 -0.35 -0.04 7.69 7.48 1aovA1 ALA 151 H -0.00 0.48 -0.68 -0.55 8.40 7.65 1aovA1 ALA 151 HA 0.11 0.07 0.44 -0.75 4.34 4.20 1aovA1 ALA 151 HB3 0.18 0.06 -0.06 -0.04 1.41 1.55 1aovA1 VAL 152 H 0.09 0.15 -0.18 -0.55 8.24 7.75 1aovA1 VAL 152 HA 0.14 0.09 0.22 -0.75 4.13 3.83 1aovA1 VAL 152 HB 0.30 0.04 0.04 -0.04 2.12 2.46 1aovA1 VAL 152 HG13 -0.06 0.04 0.05 -0.04 0.97 0.96 1aovA1 VAL 152 HG23 0.33 -0.01 -0.17 -0.04 0.95 1.06 1aovA1 ALA 153 H 0.13 0.12 -0.55 -0.55 8.40 7.55 1aovA1 ALA 153 HA 0.14 0.13 0.41 -0.75 4.34 4.26 1aovA1 ALA 153 HB3 0.08 -0.02 0.01 -0.04 1.41 1.43 1aovA1 LYS 154 H 0.11 0.49 -0.16 -0.55 8.42 8.31 1aovA1 LYS 154 HA 0.05 0.05 0.53 -0.75 4.32 4.20 1aovA1 LYS 154 HB2 0.11 0.12 0.07 -0.04 1.87 2.13 1aovA1 LYS 154 HB3 0.07 0.01 -0.12 -0.04 1.79 1.72 1aovA1 LYS 154 HG2 0.07 -0.00 0.01 -0.04 1.46 1.50 1aovA1 LYS 154 HG3 0.05 -0.01 0.04 -0.04 1.46 1.50 1aovA1 LYS 154 HD2 0.06 -0.05 -0.06 -0.04 1.69 1.60 1aovA1 LYS 154 HD3 0.09 0.07 0.08 -0.04 1.68 1.88 1aovA1 LYS 154 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 1aovA1 LYS 154 HE3 0.07 -0.05 -0.02 -0.04 2.99 2.94 1aovA1 PHE 155 H 0.21 0.12 -0.29 -0.55 8.34 7.82 1aovA1 PHE 155 HA -0.10 0.14 0.84 -0.75 4.62 4.75 1aovA1 PHE 155 HB2 -0.09 -0.07 0.07 -0.04 3.15 3.02 1aovA1 PHE 155 HB3 -0.12 0.05 0.16 -0.04 3.06 3.11 1aovA1 PHE 155 HD2 -1.11 0.12 -0.12 -0.04 7.28 6.13 1aovA1 PHE 155 HE2 -0.77 0.02 -0.13 -0.04 7.38 6.45 1aovA1 PHE 155 HZ -0.17 -0.10 -0.34 -0.04 7.32 6.67 1aovA1 PHE 156 H 0.31 0.64 0.15 -0.55 8.34 8.88 1aovA1 PHE 156 HA -0.09 0.01 1.00 -0.75 4.62 4.78 1aovA1 PHE 156 HB2 0.16 -0.11 -0.06 -0.04 3.15 3.10 1aovA1 PHE 156 HB3 0.10 0.27 -0.00 -0.04 3.06 3.39 1aovA1 PHE 156 HD2 0.20 -0.01 -0.07 -0.04 7.28 7.37 1aovA1 PHE 156 HE2 0.17 -0.03 -0.08 -0.04 7.38 7.40 1aovA1 PHE 156 HZ 0.34 -0.03 -0.09 -0.04 7.32 7.49 1aovA1 SER 157 H 0.09 0.26 0.06 -0.55 8.46 8.33 1aovA1 SER 157 HA 0.03 0.07 0.20 -0.75 4.49 4.04 1aovA1 SER 157 HB2 0.01 -0.06 0.01 -0.04 3.95 3.87 1aovA1 SER 157 HB3 -0.01 0.03 0.03 -0.04 3.93 3.93 1aovA1 ALA 158 H 0.14 0.42 -0.19 -0.55 8.40 8.23 1aovA1 ALA 158 HA 0.06 0.01 0.56 -0.75 4.34 4.21 1aovA1 ALA 158 HB3 0.04 0.02 -0.09 -0.04 1.41 1.34 1aovA1 SER 159 H 0.04 0.70 0.34 -0.55 8.46 8.99 1aovA1 SER 159 HA 0.01 0.27 0.77 -0.75 4.49 4.78 1aovA1 SER 159 HB2 0.01 -0.15 -0.16 -0.04 3.95 3.60 1aovA1 SER 159 HB3 -0.04 0.04 -0.06 -0.04 3.93 3.83 1aovA1 CYS 160 H 0.04 0.47 0.17 -0.55 8.50 8.63 1aovA1 CYS 160 HA 0.03 0.12 0.39 -0.75 4.58 4.36 1aovA1 CYS 160 HB2 0.08 0.09 -0.16 -0.04 2.97 2.95 1aovA1 CYS 160 HB3 0.04 -0.09 0.25 -0.04 2.97 3.13 1aovA1 VAL 161 H -0.06 0.57 -0.07 -0.55 8.24 8.14 1aovA1 VAL 161 HA -0.11 0.12 0.60 -0.75 4.13 3.99 1aovA1 VAL 161 HB -0.20 -0.11 0.03 -0.04 2.12 1.80 1aovA1 VAL 161 HG13 -0.48 -0.00 -0.14 -0.04 0.97 0.30 1aovA1 VAL 161 HG23 -0.26 0.01 -0.20 -0.04 0.95 0.45 1aovA1 PRO 162 HA -0.06 0.10 0.53 -0.51 4.44 4.50 1aovA1 PRO 162 HB2 -0.05 -0.09 -0.03 -0.04 2.28 2.07 1aovA1 PRO 162 HB3 -0.03 0.21 -0.07 -0.04 2.02 2.09 1aovA1 PRO 162 HG2 0.01 0.21 -0.28 -0.04 2.03 1.92 1aovA1 PRO 162 HG3 0.03 0.08 -0.23 -0.04 2.03 1.87 1aovA1 PRO 162 HD2 -0.01 -0.07 -0.37 -0.04 3.68 3.20 1aovA1 PRO 162 HD3 0.02 0.22 -0.55 -0.04 3.65 3.30 1aovA1 GLY 163 H -0.07 0.46 -0.15 -0.55 8.43 8.13 1aovA1 GLY 163 HA2 -0.07 0.07 0.34 -0.51 4.01 3.83 1aovA1 GLY 163 HA3 -0.09 -0.02 0.46 -0.51 4.01 3.85 1aovA1 ALA 164 H -0.12 0.24 -0.25 -0.55 8.40 7.72 1aovA1 ALA 164 HA -0.17 0.06 0.77 -0.75 4.34 4.24 1aovA1 ALA 164 HB3 -0.20 -0.00 -0.03 -0.04 1.41 1.14 1aovA1 THR 165 H -0.10 0.14 0.10 -0.55 8.28 7.87 1aovA1 THR 165 HA -0.05 0.24 0.74 -0.75 4.39 4.56 1aovA1 THR 165 HB -0.04 0.01 0.17 -0.04 4.32 4.42 1aovA1 THR 165 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.05 1aovA1 ILE 166 H -0.07 -0.03 0.04 -0.55 8.25 7.64 1aovA1 ILE 166 HA -0.03 0.37 1.19 -0.75 4.18 4.95 1aovA1 ILE 166 HB -0.03 -0.01 -0.00 -0.04 1.89 1.81 1aovA1 ILE 166 HG12 -0.10 -0.04 0.04 -0.04 1.49 1.34 1aovA1 ILE 166 HG13 -0.09 0.00 -0.02 -0.04 1.21 1.07 1aovA1 ILE 166 HG23 -0.03 0.02 -0.02 -0.04 0.93 0.87 1aovA1 ILE 166 HD13 -0.12 -0.08 -0.02 -0.04 0.88 0.63 1aovA1 GLU 167 H -0.04 -0.00 0.04 -0.55 8.60 8.05 1aovA1 GLU 167 HA -0.00 0.26 0.67 -0.75 4.29 4.46 1aovA1 GLU 167 HB2 -0.02 -0.05 -0.01 -0.04 2.09 1.96 1aovA1 GLU 167 HB3 0.00 -0.26 0.19 -0.04 1.99 1.88 1aovA1 GLU 167 HG2 0.00 -0.02 -0.19 -0.04 2.34 2.10 1aovA1 GLU 167 HG3 0.03 0.07 0.06 -0.04 2.34 2.46 1aovA1 GLN 168 H 0.00 0.09 0.17 -0.55 8.47 8.19 1aovA1 GLN 168 HA -0.01 0.22 0.57 -0.75 4.36 4.38 1aovA1 GLN 168 HB2 -0.00 -0.01 -0.07 -0.04 2.15 2.04 1aovA1 GLN 168 HB3 0.00 0.07 0.04 -0.04 2.02 2.09 1aovA1 GLN 168 HG2 -0.01 0.16 0.01 -0.04 2.40 2.52 1aovA1 GLN 168 HG3 -0.01 0.02 -0.03 -0.04 2.39 2.33 1aovA1 GLN 168 HE21 -0.02 0.04 -0.03 -0.04 6.97 6.92 1aovA1 GLN 168 HE22 -0.02 0.05 0.04 -0.04 7.69 7.72 1aovA1 LYS 169 H 0.02 0.15 0.18 -0.55 8.42 8.21 1aovA1 LYS 169 HA 0.02 0.14 0.42 -0.75 4.32 4.14 1aovA1 LYS 169 HB2 0.05 -0.04 0.05 -0.04 1.87 1.89 1aovA1 LYS 169 HB3 0.04 0.18 0.18 -0.04 1.79 2.16 1aovA1 LYS 169 HG2 0.02 0.04 0.12 -0.04 1.46 1.61 1aovA1 LYS 169 HG3 0.03 -0.16 0.14 -0.04 1.46 1.42 1aovA1 LYS 169 HD2 0.06 -0.08 0.03 -0.04 1.69 1.66 1aovA1 LYS 169 HD3 0.05 0.46 0.03 -0.04 1.68 2.18 1aovA1 LYS 169 HE2 0.02 -0.02 0.07 -0.04 2.99 3.02 1aovA1 LYS 169 HE3 0.03 -0.14 0.02 -0.04 2.99 2.86 1aovA1 LEU 170 H 0.01 -0.02 -0.33 -0.55 8.37 7.48 1aovA1 LEU 170 HA 0.01 0.08 0.30 -0.75 4.35 3.99 1aovA1 LEU 170 HB2 -0.05 -0.04 -0.17 -0.04 1.64 1.34 1aovA1 LEU 170 HB3 -0.07 0.03 -0.09 -0.04 1.64 1.46 1aovA1 LEU 170 HG 0.03 -0.08 -0.06 -0.04 1.64 1.49 1aovA1 LEU 170 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 1aovA1 LEU 170 HD23 0.09 0.02 -0.29 -0.04 0.89 0.67 1aovA1 CYS 171 H -0.01 0.34 -0.49 -0.55 8.50 7.80 1aovA1 CYS 171 HA -0.02 0.06 0.54 -0.75 4.58 4.40 1aovA1 CYS 171 HB2 -0.02 0.11 -0.03 -0.04 2.97 2.99 1aovA1 CYS 171 HB3 -0.03 -0.03 0.07 -0.04 2.97 2.94 1aovA1 ARG 172 H 0.01 0.13 -0.22 -0.55 8.46 7.83 1aovA1 ARG 172 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 1aovA1 ARG 172 HB2 0.02 -0.14 0.29 -0.04 1.90 2.03 1aovA1 ARG 172 HB3 0.02 0.09 0.26 -0.04 1.80 2.13 1aovA1 ARG 172 HG2 0.02 0.04 -0.01 -0.04 1.67 1.68 1aovA1 ARG 172 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 1aovA1 ARG 172 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1aovA1 ARG 172 HD3 0.02 -0.12 0.07 -0.04 3.22 3.14 1aovA1 GLN 173 H 0.04 0.60 -0.03 -0.55 8.47 8.53 1aovA1 GLN 173 HA 0.06 0.08 0.30 -0.75 4.36 4.05 1aovA1 GLN 173 HB2 0.07 -0.09 -0.22 -0.04 2.15 1.87 1aovA1 GLN 173 HB3 0.07 0.05 0.10 -0.04 2.02 2.21 1aovA1 GLN 173 HG2 0.03 0.04 -0.11 -0.04 2.40 2.32 1aovA1 GLN 173 HG3 0.02 0.04 -0.19 -0.04 2.39 2.22 1aovA1 GLN 173 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.83 1aovA1 GLN 173 HE22 0.02 0.32 0.08 -0.04 7.69 8.07 1aovA1 CYS 174 H 0.04 0.43 -0.56 -0.55 8.50 7.85 1aovA1 CYS 174 HA 0.21 -0.00 0.50 -0.75 4.58 4.54 1aovA1 CYS 174 HB2 -0.02 -0.12 -0.09 -0.04 2.97 2.70 1aovA1 CYS 174 HB3 -0.01 0.21 0.03 -0.04 2.97 3.17 1aovA1 LYS 175 H -0.88 0.07 0.17 -0.55 8.42 7.23 1aovA1 LYS 175 HA -0.22 0.14 0.55 -0.75 4.32 4.04 1aovA1 LYS 175 HB2 -0.84 0.09 0.08 -0.04 1.87 1.16 1aovA1 LYS 175 HB3 -1.00 -0.08 0.03 -0.04 1.79 0.71 1aovA1 LYS 175 HG2 -0.21 -0.04 -0.09 -0.04 1.46 1.09 1aovA1 LYS 175 HG3 -0.17 0.04 0.02 -0.04 1.46 1.31 1aovA1 LYS 175 HD2 -0.33 0.03 -0.07 -0.04 1.69 1.28 1aovA1 LYS 175 HD3 -0.22 -0.06 -0.11 -0.04 1.68 1.26 1aovA1 LYS 175 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1aovA1 LYS 175 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.83 1aovA1 GLY 176 H -0.13 0.27 0.13 -0.55 8.43 8.14 1aovA1 GLY 176 HA2 -0.10 0.03 0.19 -0.51 4.01 3.62 1aovA1 GLY 176 HA3 -0.11 0.00 0.70 -0.51 4.01 4.10 1aovA1 ASP 177 H -0.06 -0.06 -0.01 -0.55 8.40 7.72 1aovA1 ASP 177 HA -0.04 0.30 0.89 -0.75 4.63 5.03 1aovA1 ASP 177 HB2 -0.04 -0.29 0.22 -0.04 2.71 2.56 1aovA1 ASP 177 HB3 -0.03 0.00 0.16 -0.04 2.70 2.79 1aovA1 ALA 178 H -0.03 -0.17 -0.04 -0.55 8.40 7.61 1aovA1 ALA 178 HA -0.03 0.26 0.49 -0.75 4.34 4.31 1aovA1 ALA 178 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 1aovA1 LYS 179 H -0.02 0.18 0.16 -0.55 8.42 8.18 1aovA1 LYS 179 HA -0.03 0.18 0.35 -0.75 4.32 4.07 1aovA1 LYS 179 HB2 -0.02 0.05 0.15 -0.04 1.87 2.01 1aovA1 LYS 179 HB3 -0.02 -0.05 0.16 -0.04 1.79 1.83 1aovA1 LYS 179 HG2 -0.02 -0.00 -0.11 -0.04 1.46 1.29 1aovA1 LYS 179 HG3 -0.02 0.04 0.09 -0.04 1.46 1.52 1aovA1 LYS 179 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 1aovA1 LYS 179 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 1aovA1 LYS 179 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1aovA1 LYS 179 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 1aovA1 THR 180 H -0.03 -0.03 0.02 -0.55 8.28 7.69 1aovA1 THR 180 HA -0.04 0.20 0.44 -0.75 4.39 4.24 1aovA1 THR 180 HB -0.04 0.08 0.05 -0.04 4.32 4.37 1aovA1 THR 180 HG23 -0.03 0.01 0.01 -0.04 1.22 1.17 1aovA1 LYS 181 H -0.05 0.02 -0.45 -0.55 8.42 7.39 1aovA1 LYS 181 HA -0.08 0.16 0.08 -0.75 4.32 3.72 1aovA1 LYS 181 HB2 -0.07 0.09 -0.40 -0.04 1.87 1.44 1aovA1 LYS 181 HB3 -0.07 -0.20 -0.46 -0.04 1.79 1.01 1aovA1 LYS 181 HG2 -0.04 -0.18 -0.22 -0.04 1.46 0.99 1aovA1 LYS 181 HG3 -0.04 -0.01 -0.08 -0.04 1.46 1.29 1aovA1 LYS 181 HD2 -0.02 0.07 -0.01 -0.04 1.69 1.68 1aovA1 LYS 181 HD3 -0.04 0.26 -0.09 -0.04 1.68 1.77 1aovA1 LYS 181 HE2 -0.01 0.11 0.00 -0.04 2.99 3.04 1aovA1 LYS 181 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.88 1aovA1 CYS 182 H -0.04 0.25 -0.29 -0.55 8.50 7.87 1aovA1 CYS 182 HA -0.04 0.23 0.85 -0.75 4.58 4.87 1aovA1 CYS 182 HB2 -0.04 0.05 0.10 -0.04 2.97 3.04 1aovA1 CYS 182 HB3 -0.05 0.03 0.24 -0.04 2.97 3.16 1aovA1 LEU 183 H -0.04 0.55 -0.35 -0.55 8.37 7.98 1aovA1 LEU 183 HA -0.04 0.20 0.87 -0.75 4.35 4.62 1aovA1 LEU 183 HB2 -0.04 0.14 0.18 -0.04 1.64 1.89 1aovA1 LEU 183 HB3 -0.03 -0.12 0.12 -0.04 1.64 1.56 1aovA1 LEU 183 HG -0.04 0.07 0.13 -0.04 1.64 1.76 1aovA1 LEU 183 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 1aovA1 LEU 183 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.76 1aovA1 ARG 184 H -0.04 0.20 0.19 -0.55 8.46 8.25 1aovA1 ARG 184 HA -0.05 0.09 0.27 -0.75 4.34 3.90 1aovA1 ARG 184 HB2 -0.04 -0.02 0.12 -0.04 1.90 1.93 1aovA1 ARG 184 HB3 -0.04 0.04 0.10 -0.04 1.80 1.86 1aovA1 ARG 184 HG2 -0.07 -0.03 0.09 -0.04 1.67 1.62 1aovA1 ARG 184 HG3 -0.05 0.00 0.15 -0.04 1.67 1.73 1aovA1 ARG 184 HD2 -0.04 -0.01 0.05 -0.04 3.22 3.18 1aovA1 ARG 184 HD3 -0.05 -0.00 0.05 -0.04 3.22 3.18 1aovA1 ASN 185 H -0.03 -0.07 -0.64 -0.55 8.53 7.25 1aovA1 ASN 185 HA -0.02 0.18 0.69 -0.75 4.76 4.86 1aovA1 ASN 185 HB2 -0.02 0.03 0.04 -0.04 2.88 2.89 1aovA1 ASN 185 HB3 -0.02 0.00 -0.09 -0.04 2.79 2.64 1aovA1 ASN 185 HD21 -0.02 -0.01 -0.04 -0.04 7.03 6.92 1aovA1 ASN 185 HD22 -0.02 0.03 -0.05 -0.04 7.74 7.67 1aovA1 GLY 186 H -0.03 0.35 -0.27 -0.55 8.43 7.93 1aovA1 GLY 186 HA2 -0.05 0.02 0.48 -0.51 4.01 3.95 1aovA1 GLY 186 HA3 -0.04 0.15 0.37 -0.51 4.01 3.97 1aovA1 PRO 187 HA -0.01 0.11 0.03 -0.51 4.44 4.05 1aovA1 PRO 187 HB2 -0.06 0.02 0.04 -0.04 2.28 2.24 1aovA1 PRO 187 HB3 -0.05 -0.00 0.12 -0.04 2.02 2.05 1aovA1 PRO 187 HG2 -0.23 0.08 -0.06 -0.04 2.03 1.77 1aovA1 PRO 187 HG3 -0.12 -0.04 -0.01 -0.04 2.03 1.82 1aovA1 PRO 187 HD2 -0.11 0.24 0.13 -0.04 3.68 3.90 1aovA1 PRO 187 HD3 -0.07 0.04 0.23 -0.04 3.65 3.81 1aovA1 TYR 188 H 0.02 0.20 -0.23 -0.55 8.29 7.73 1aovA1 TYR 188 HA -0.03 0.10 0.72 -0.75 4.56 4.60 1aovA1 TYR 188 HB2 -0.03 0.00 0.06 -0.04 3.06 3.06 1aovA1 TYR 188 HB3 -0.02 0.01 0.08 -0.04 2.98 3.00 1aovA1 TYR 188 HD2 -0.03 0.05 0.04 -0.04 7.15 7.17 1aovA1 TYR 188 HE2 -0.04 0.22 -0.01 -0.04 6.85 6.98 1aovA1 SER 189 H 0.05 0.21 -0.31 -0.55 8.46 7.86 1aovA1 SER 189 HA 0.00 0.17 0.52 -0.75 4.49 4.43 1aovA1 SER 189 HB2 -0.03 0.01 0.12 -0.04 3.95 4.01 1aovA1 SER 189 HB3 -0.01 0.03 -0.07 -0.04 3.93 3.84 1aovA1 GLY 190 H -0.07 0.68 0.37 -0.55 8.43 8.86 1aovA1 GLY 190 HA2 -0.23 -0.03 0.37 -0.51 4.01 3.61 1aovA1 GLY 190 HA3 -0.07 0.04 0.53 -0.51 4.01 4.00 1aovA1 TYR 191 H -0.07 0.11 0.13 -0.55 8.29 7.92 1aovA1 TYR 191 HA 0.00 0.10 0.34 -0.75 4.56 4.24 1aovA1 TYR 191 HB2 -0.02 0.01 0.22 -0.04 3.06 3.22 1aovA1 TYR 191 HB3 -0.04 0.02 0.08 -0.04 2.98 3.01 1aovA1 TYR 191 HD2 -0.02 0.01 0.08 -0.04 7.15 7.17 1aovA1 TYR 191 HE2 -0.00 0.03 -0.04 -0.04 6.85 6.80 1aovA1 SER 192 H 0.14 0.12 0.06 -0.55 8.46 8.23 1aovA1 SER 192 HA 0.12 0.01 0.27 -0.75 4.49 4.13 1aovA1 SER 192 HB2 0.06 0.10 0.04 -0.04 3.95 4.11 1aovA1 SER 192 HB3 0.07 0.07 0.07 -0.04 3.93 4.10 1aovA1 GLY 193 H 0.06 0.12 -0.81 -0.55 8.43 7.24 1aovA1 GLY 193 HA2 0.10 0.02 0.22 -0.51 4.01 3.84 1aovA1 GLY 193 HA3 0.08 0.25 -0.16 -0.51 4.01 3.67 1aovA1 ALA 194 H 0.01 0.50 -0.10 -0.55 8.40 8.26 1aovA1 ALA 194 HA -0.11 0.06 0.49 -0.75 4.34 4.03 1aovA1 ALA 194 HB3 -0.02 0.01 -0.14 -0.04 1.41 1.23 1aovA1 PHE 195 H 0.11 0.40 -0.39 -0.55 8.34 7.91 1aovA1 PHE 195 HA -0.15 -0.01 0.28 -0.75 4.62 3.99 1aovA1 PHE 195 HB2 -0.10 -0.12 -0.05 -0.04 3.15 2.84 1aovA1 PHE 195 HB3 -0.09 0.23 0.09 -0.04 3.06 3.24 1aovA1 PHE 195 HD2 -0.19 0.01 -0.06 -0.04 7.28 7.00 1aovA1 PHE 195 HE2 -0.58 0.03 -0.11 -0.04 7.38 6.68 1aovA1 PHE 195 HZ -1.12 0.04 -0.08 -0.04 7.32 6.12 1aovA1 GLN 196 H -0.06 0.60 0.02 -0.55 8.47 8.49 1aovA1 GLN 196 HA -0.44 -0.03 0.24 -0.75 4.36 3.38 1aovA1 GLN 196 HB2 -0.01 -0.00 0.09 -0.04 2.15 2.18 1aovA1 GLN 196 HB3 0.03 0.14 0.14 -0.04 2.02 2.28 1aovA1 GLN 196 HG2 0.07 -0.01 -0.04 -0.04 2.40 2.38 1aovA1 GLN 196 HG3 0.10 0.01 -0.21 -0.04 2.39 2.25 1aovA1 GLN 196 HE21 -0.02 0.01 -0.07 -0.04 6.97 6.85 1aovA1 GLN 196 HE22 0.03 0.01 -0.08 -0.04 7.69 7.60 1aovA1 CYS 197 H -0.45 0.64 -0.27 -0.55 8.50 7.87 1aovA1 CYS 197 HA -0.91 0.01 0.32 -0.75 4.58 3.25 1aovA1 CYS 197 HB2 -1.49 0.05 0.14 -0.04 2.97 1.64 1aovA1 CYS 197 HB3 -0.48 0.28 0.16 -0.04 2.97 2.89 1aovA1 LEU 198 H -0.34 0.48 -0.25 -0.55 8.37 7.71 1aovA1 LEU 198 HA -0.14 -0.10 0.18 -0.75 4.35 3.54 1aovA1 LEU 198 HB2 -0.15 -0.01 -0.02 -0.04 1.64 1.41 1aovA1 LEU 198 HB3 -0.32 0.28 0.12 -0.04 1.64 1.68 1aovA1 LEU 198 HG 0.02 0.01 -0.30 -0.04 1.64 1.33 1aovA1 LEU 198 HD13 -0.02 -0.02 -0.41 -0.04 0.93 0.44 1aovA1 LEU 198 HD23 0.09 -0.02 -0.17 -0.04 0.89 0.74 1aovA1 LYS 199 H -0.55 0.46 -0.20 -0.55 8.42 7.58 1aovA1 LYS 199 HA -0.10 0.00 0.37 -0.75 4.32 3.84 1aovA1 LYS 199 HB2 -0.91 -0.04 0.02 -0.04 1.87 0.90 1aovA1 LYS 199 HB3 -0.36 0.13 0.12 -0.04 1.79 1.63 1aovA1 LYS 199 HG2 -0.06 0.00 0.01 -0.04 1.46 1.37 1aovA1 LYS 199 HG3 0.03 -0.03 0.04 -0.04 1.46 1.45 1aovA1 LYS 199 HD2 0.06 -0.04 -0.05 -0.04 1.69 1.62 1aovA1 LYS 199 HD3 -0.20 -0.00 -0.05 -0.04 1.68 1.39 1aovA1 LYS 199 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1aovA1 LYS 199 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1aovA1 ASP 200 H -0.19 0.33 -0.50 -0.55 8.40 7.49 1aovA1 ASP 200 HA -0.02 0.06 0.51 -0.75 4.63 4.42 1aovA1 ASP 200 HB2 -0.03 0.06 0.10 -0.04 2.71 2.79 1aovA1 ASP 200 HB3 0.07 -0.06 0.14 -0.04 2.70 2.81 1aovA1 GLY 201 H -0.06 0.46 -0.61 -0.55 8.43 7.67 1aovA1 GLY 201 HA2 -0.01 0.04 0.31 -0.51 4.01 3.83 1aovA1 GLY 201 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.78 1aovA1 LYS 202 H -0.07 0.46 -0.49 -0.55 8.42 7.76 1aovA1 LYS 202 HA 0.00 0.13 0.61 -0.75 4.32 4.31 1aovA1 LYS 202 HB2 -0.14 0.00 -0.01 -0.04 1.87 1.68 1aovA1 LYS 202 HB3 0.04 -0.01 0.09 -0.04 1.79 1.88 1aovA1 LYS 202 HG2 0.04 0.16 -0.22 -0.04 1.46 1.40 1aovA1 LYS 202 HG3 0.13 -0.07 -0.03 -0.04 1.46 1.44 1aovA1 LYS 202 HD2 0.13 -0.08 -0.04 -0.04 1.69 1.66 1aovA1 LYS 202 HD3 0.23 0.11 -0.02 -0.04 1.68 1.96 1aovA1 LYS 202 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 1aovA1 LYS 202 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.94 1aovA1 GLY 203 H -0.05 0.15 -0.38 -0.55 8.43 7.60 1aovA1 GLY 203 HA2 -0.04 0.10 0.28 -0.51 4.01 3.85 1aovA1 GLY 203 HA3 -0.08 -0.07 -0.05 -0.51 4.01 3.30 1aovA1 ASP 204 H -0.02 0.23 0.10 -0.55 8.40 8.16 1aovA1 ASP 204 HA 0.11 0.15 0.23 -0.75 4.63 4.37 1aovA1 ASP 204 HB2 0.01 0.16 0.21 -0.04 2.71 3.06 1aovA1 ASP 204 HB3 0.29 -0.05 0.11 -0.04 2.70 3.01 1aovA1 VAL 205 H -0.07 0.04 0.28 -0.55 8.24 7.93 1aovA1 VAL 205 HA -0.09 0.42 0.97 -0.75 4.13 4.67 1aovA1 VAL 205 HB -0.90 -0.04 -0.17 -0.04 2.12 0.97 1aovA1 VAL 205 HG13 0.09 0.03 -0.24 -0.04 0.97 0.81 1aovA1 VAL 205 HG23 -0.11 -0.02 0.02 -0.04 0.95 0.80 1aovA1 ALA 206 H -0.19 0.50 0.23 -0.55 8.40 8.39 1aovA1 ALA 206 HA -0.21 0.33 0.99 -0.75 4.34 4.69 1aovA1 ALA 206 HB3 -0.06 -0.02 -0.08 -0.04 1.41 1.21 1aovA1 PHE 207 H -0.19 0.50 0.23 -0.55 8.34 8.32 1aovA1 PHE 207 HA -0.30 0.14 0.98 -0.75 4.62 4.69 1aovA1 PHE 207 HB2 -0.47 -0.02 0.36 -0.04 3.15 2.98 1aovA1 PHE 207 HB3 -0.35 0.13 0.23 -0.04 3.06 3.02 1aovA1 PHE 207 HD2 -0.96 0.09 0.07 -0.04 7.28 6.44 1aovA1 PHE 207 HE2 -1.27 0.00 -0.04 -0.04 7.38 6.03 1aovA1 PHE 207 HZ -0.16 0.03 -0.07 -0.04 7.32 7.08 1aovA1 VAL 208 H 0.00 0.38 0.19 -0.55 8.24 8.26 1aovA1 VAL 208 HA 0.17 0.10 0.75 -0.75 4.13 4.40 1aovA1 VAL 208 HB 0.14 -0.26 0.17 -0.04 2.12 2.13 1aovA1 VAL 208 HG13 0.06 -0.01 -0.41 -0.04 0.97 0.57 1aovA1 VAL 208 HG23 -0.02 0.05 -0.12 -0.04 0.95 0.82 1aovA1 LYS 209 H 0.14 0.05 0.16 -0.55 8.42 8.21 1aovA1 LYS 209 HA 0.13 0.34 1.06 -0.75 4.32 5.09 1aovA1 LYS 209 HB2 -0.05 0.19 0.20 -0.04 1.87 2.18 1aovA1 LYS 209 HB3 -0.23 -0.06 0.09 -0.04 1.79 1.56 1aovA1 LYS 209 HG2 -0.62 -0.06 0.07 -0.04 1.46 0.81 1aovA1 LYS 209 HG3 -0.34 -0.21 -0.11 -0.04 1.46 0.77 1aovA1 LYS 209 HD2 -1.08 0.00 0.03 -0.04 1.69 0.60 1aovA1 LYS 209 HD3 -0.58 -0.01 -0.00 -0.04 1.68 1.04 1aovA1 LYS 209 HE2 -0.35 -0.12 0.02 -0.04 2.99 2.50 1aovA1 LYS 209 HE3 -0.19 0.13 0.04 -0.04 2.99 2.94 1aovA1 HIS 210 H 0.36 0.64 0.18 -0.55 8.41 9.05 1aovA1 HIS 210 HA -0.10 0.08 0.60 -0.75 4.63 4.46 1aovA1 HIS 210 HB2 -0.51 0.01 0.05 -0.04 3.26 2.78 1aovA1 HIS 210 HB3 -0.00 0.09 0.09 -0.04 3.20 3.34 1aovA1 HIS 210 HD2 -0.86 0.00 -0.06 -0.04 6.97 6.00 1aovA1 HIS 210 HE1 0.09 0.04 0.05 -0.04 7.75 7.88 1aovA1 THR 211 H -0.97 0.18 -0.06 -0.55 8.28 6.88 1aovA1 THR 211 HA -0.51 0.08 0.05 -0.75 4.39 3.25 1aovA1 THR 211 HB -0.32 0.02 0.01 -0.04 4.32 3.98 1aovA1 THR 211 HG23 -0.51 0.03 0.03 -0.04 1.22 0.74 1aovA1 THR 212 H -0.29 0.17 -0.68 -0.55 8.28 6.94 1aovA1 THR 212 HA -0.21 -0.01 0.22 -0.75 4.39 3.64 1aovA1 THR 212 HB -0.21 0.15 0.03 -0.04 4.32 4.25 1aovA1 THR 212 HG23 -0.12 -0.00 -0.13 -0.04 1.22 0.93 1aovA1 VAL 213 H -0.30 0.42 -0.11 -0.55 8.24 7.71 1aovA1 VAL 213 HA -0.68 0.06 0.26 -0.75 4.13 3.01 1aovA1 VAL 213 HB -0.21 0.02 0.05 -0.04 2.12 1.94 1aovA1 VAL 213 HG13 -0.19 0.01 -0.02 -0.04 0.97 0.72 1aovA1 VAL 213 HG23 -0.32 0.03 0.03 -0.04 0.95 0.64 1aovA1 GLN 214 H -0.23 0.22 -0.16 -0.55 8.47 7.76 1aovA1 GLN 214 HA -0.12 0.03 0.55 -0.75 4.36 4.07 1aovA1 GLN 214 HB2 -0.16 -0.05 0.10 -0.04 2.15 1.99 1aovA1 GLN 214 HB3 -0.15 0.07 0.02 -0.04 2.02 1.91 1aovA1 GLN 214 HG2 -0.09 -0.00 -0.00 -0.04 2.40 2.27 1aovA1 GLN 214 HG3 -0.08 0.01 0.06 -0.04 2.39 2.35 1aovA1 GLN 214 HE21 -0.04 -0.00 0.01 -0.04 6.97 6.89 1aovA1 GLN 214 HE22 -0.04 0.02 0.02 -0.04 7.69 7.64 1aovA1 GLU 215 H -0.20 0.40 -0.17 -0.55 8.60 8.08 1aovA1 GLU 215 HA -0.10 0.05 0.26 -0.75 4.29 3.75 1aovA1 GLU 215 HB2 -0.15 -0.03 0.04 -0.04 2.09 1.91 1aovA1 GLU 215 HB3 -0.09 -0.03 -0.06 -0.04 1.99 1.77 1aovA1 GLU 215 HG2 -0.13 0.02 -0.05 -0.04 2.34 2.14 1aovA1 GLU 215 HG3 -0.19 0.18 -0.18 -0.04 2.34 2.10 1aovA1 ASN 216 H -0.21 0.58 -0.03 -0.55 8.53 8.33 1aovA1 ASN 216 HA 0.00 0.16 0.90 -0.75 4.76 5.07 1aovA1 ASN 216 HB2 -0.30 0.08 0.13 -0.04 2.88 2.75 1aovA1 ASN 216 HB3 0.24 0.00 0.05 -0.04 2.79 3.04 1aovA1 ASN 216 HD21 0.03 -0.17 -0.01 -0.04 7.03 6.84 1aovA1 ASN 216 HD22 -0.10 0.07 0.01 -0.04 7.74 7.68 1aovA1 ALA 217 H -0.17 0.38 -0.13 -0.55 8.40 7.94 1aovA1 ALA 217 HA 0.04 0.27 0.69 -0.75 4.34 4.59 1aovA1 ALA 217 HB3 0.05 -0.01 -0.00 -0.04 1.41 1.41 1aovA1 PRO 218 HA -0.04 -0.02 0.01 -0.51 4.44 3.88 1aovA1 PRO 218 HB2 -0.03 -0.03 0.09 -0.04 2.28 2.28 1aovA1 PRO 218 HB3 -0.05 0.20 0.22 -0.04 2.02 2.34 1aovA1 PRO 218 HG2 -0.01 -0.03 -0.04 -0.04 2.03 1.91 1aovA1 PRO 218 HG3 -0.02 0.05 0.02 -0.04 2.03 2.04 1aovA1 PRO 218 HD2 -0.00 0.14 -0.05 -0.04 3.68 3.73 1aovA1 PRO 218 HD3 -0.04 0.35 -0.22 -0.04 3.65 3.69 1aovA1 GLU 219 H 0.02 0.15 -0.40 -0.55 8.60 7.82 1aovA1 GLU 219 HA 0.01 0.08 0.65 -0.75 4.29 4.28 1aovA1 GLU 219 HB2 0.04 0.00 0.10 -0.04 2.09 2.19 1aovA1 GLU 219 HB3 0.02 0.00 0.06 -0.04 1.99 2.03 1aovA1 GLU 219 HG2 0.01 0.00 0.00 -0.04 2.34 2.32 1aovA1 GLU 219 HG3 0.01 -0.06 -0.05 -0.04 2.34 2.19 1aovA1 GLU 220 H 0.07 0.52 0.21 -0.55 8.60 8.86 1aovA1 GLU 220 HA 0.03 0.14 0.60 -0.75 4.29 4.31 1aovA1 GLU 220 HB2 0.06 -0.00 0.15 -0.04 2.09 2.26 1aovA1 GLU 220 HB3 0.06 0.00 0.01 -0.04 1.99 2.03 1aovA1 GLU 220 HG2 0.14 0.06 0.12 -0.04 2.34 2.62 1aovA1 GLU 220 HG3 0.35 -0.01 -0.06 -0.04 2.34 2.58 1aovA1 LYS 221 H 0.05 0.26 -0.36 -0.55 8.42 7.81 1aovA1 LYS 221 HA 0.17 0.07 0.33 -0.75 4.32 4.13 1aovA1 LYS 221 HB2 0.00 -0.07 -0.04 -0.04 1.87 1.72 1aovA1 LYS 221 HB3 -0.01 0.07 -0.12 -0.04 1.79 1.68 1aovA1 LYS 221 HG2 0.01 0.04 -0.08 -0.04 1.46 1.38 1aovA1 LYS 221 HG3 0.00 -0.02 -0.11 -0.04 1.46 1.29 1aovA1 LYS 221 HD2 -0.02 0.06 -0.04 -0.04 1.69 1.65 1aovA1 LYS 221 HD3 -0.01 0.06 -0.01 -0.04 1.68 1.68 1aovA1 LYS 221 HE2 -0.02 -0.05 -0.06 -0.04 2.99 2.82 1aovA1 LYS 221 HE3 -0.04 -0.07 -0.09 -0.04 2.99 2.75 1aovA1 ASP 222 H 0.02 0.13 -0.28 -0.55 8.40 7.73 1aovA1 ASP 222 HA 0.00 0.05 0.36 -0.75 4.63 4.28 1aovA1 ASP 222 HB2 -0.01 0.02 0.12 -0.04 2.71 2.79 1aovA1 ASP 222 HB3 -0.00 -0.02 0.08 -0.04 2.70 2.71 1aovA1 GLU 223 H -0.06 0.52 -0.54 -0.55 8.60 7.97 1aovA1 GLU 223 HA -0.16 0.12 0.81 -0.75 4.29 4.31 1aovA1 GLU 223 HB2 -0.37 0.19 0.15 -0.04 2.09 2.03 1aovA1 GLU 223 HB3 -0.37 -0.03 0.14 -0.04 1.99 1.69 1aovA1 GLU 223 HG2 -0.10 0.01 -0.00 -0.04 2.34 2.21 1aovA1 GLU 223 HG3 -0.08 -0.11 -0.28 -0.04 2.34 1.83 1aovA1 TYR 224 H -0.02 0.47 0.08 -0.55 8.29 8.27 1aovA1 TYR 224 HA 0.02 0.11 0.82 -0.75 4.56 4.75 1aovA1 TYR 224 HB2 -0.02 0.07 0.20 -0.04 3.06 3.27 1aovA1 TYR 224 HB3 0.01 0.01 0.14 -0.04 2.98 3.09 1aovA1 TYR 224 HD2 0.07 0.10 0.00 -0.04 7.15 7.29 1aovA1 TYR 224 HE2 0.14 0.00 -0.11 -0.04 6.85 6.84 1aovA1 GLU 225 H 0.14 0.67 0.26 -0.55 8.60 9.12 1aovA1 GLU 225 HA 0.04 0.04 0.76 -0.75 4.29 4.38 1aovA1 GLU 225 HB2 -0.02 -0.00 -0.28 -0.04 2.09 1.74 1aovA1 GLU 225 HB3 -0.01 0.14 -0.02 -0.04 1.99 2.06 1aovA1 GLU 225 HG2 0.00 -0.06 -0.06 -0.04 2.34 2.18 1aovA1 GLU 225 HG3 -0.01 0.06 -0.38 -0.04 2.34 1.97 1aovA1 LEU 226 H 0.03 0.58 0.31 -0.55 8.37 8.74 1aovA1 LEU 226 HA 0.07 0.24 0.92 -0.75 4.35 4.83 1aovA1 LEU 226 HB2 0.06 -0.03 0.07 -0.04 1.64 1.70 1aovA1 LEU 226 HB3 0.11 -0.00 0.02 -0.04 1.64 1.73 1aovA1 LEU 226 HG 0.04 -0.07 -0.57 -0.04 1.64 1.00 1aovA1 LEU 226 HD13 0.09 0.05 -0.17 -0.04 0.93 0.86 1aovA1 LEU 226 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.71 1aovA1 LEU 227 H 0.16 0.48 0.22 -0.55 8.37 8.68 1aovA1 LEU 227 HA 0.06 0.19 0.87 -0.75 4.35 4.71 1aovA1 LEU 227 HB2 0.05 0.03 -0.07 -0.04 1.64 1.62 1aovA1 LEU 227 HB3 0.31 -0.03 0.19 -0.04 1.64 2.06 1aovA1 LEU 227 HG 0.20 -0.10 -0.12 -0.04 1.64 1.58 1aovA1 LEU 227 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.70 1aovA1 LEU 227 HD23 0.41 -0.00 -0.20 -0.04 0.89 1.06 1aovA1 CYS 228 H 0.03 0.48 0.11 -0.55 8.50 8.58 1aovA1 CYS 228 HA -0.08 0.15 0.89 -0.75 4.58 4.78 1aovA1 CYS 228 HB2 -0.05 -0.18 -0.15 -0.04 2.97 2.55 1aovA1 CYS 228 HB3 -0.02 0.03 0.05 -0.04 2.97 2.99 1aovA1 LEU 229 H -0.30 0.22 0.12 -0.55 8.37 7.87 1aovA1 LEU 229 HA -0.32 0.06 0.17 -0.75 4.35 3.51 1aovA1 LEU 229 HB2 -0.19 0.05 -0.02 -0.04 1.64 1.44 1aovA1 LEU 229 HB3 -0.34 0.05 0.13 -0.04 1.64 1.44 1aovA1 LEU 229 HG -0.59 -0.11 0.10 -0.04 1.64 1.00 1aovA1 LEU 229 HD13 -0.15 0.05 0.05 -0.04 0.93 0.84 1aovA1 LEU 229 HD23 -1.00 -0.00 0.05 -0.04 0.89 -0.10 1aovA1 ASP 230 H -0.08 0.08 -0.40 -0.55 8.40 7.45 1aovA1 ASP 230 HA -0.04 0.20 0.77 -0.75 4.63 4.81 1aovA1 ASP 230 HB2 -0.02 0.03 0.15 -0.04 2.71 2.83 1aovA1 ASP 230 HB3 -0.03 0.00 0.04 -0.04 2.70 2.67 1aovA1 GLY 231 H -0.05 0.24 -0.25 -0.55 8.43 7.82 1aovA1 GLY 231 HA2 0.01 -0.15 0.25 -0.51 4.01 3.60 1aovA1 GLY 231 HA3 0.00 0.09 0.44 -0.51 4.01 4.03 1aovA1 SER 232 H -0.01 0.25 0.07 -0.55 8.46 8.21 1aovA1 SER 232 HA 0.00 0.23 0.89 -0.75 4.49 4.86 1aovA1 SER 232 HB2 -0.00 -0.01 -0.13 -0.04 3.95 3.77 1aovA1 SER 232 HB3 -0.00 0.06 0.06 -0.04 3.93 4.01 1aovA1 ARG 233 H -0.00 0.26 0.23 -0.55 8.46 8.39 1aovA1 ARG 233 HA 0.01 0.22 0.88 -0.75 4.34 4.70 1aovA1 ARG 233 HB2 -0.02 -0.05 0.10 -0.04 1.90 1.89 1aovA1 ARG 233 HB3 -0.02 -0.01 0.07 -0.04 1.80 1.81 1aovA1 ARG 233 HG2 -0.04 0.16 0.16 -0.04 1.67 1.91 1aovA1 ARG 233 HG3 -0.03 -0.11 -0.18 -0.04 1.67 1.31 1aovA1 ARG 233 HD2 -0.05 -0.06 -0.05 -0.04 3.22 3.01 1aovA1 ARG 233 HD3 -0.08 -0.03 -0.05 -0.04 3.22 3.02 1aovA1 GLN 234 H 0.02 0.47 0.26 -0.55 8.47 8.67 1aovA1 GLN 234 HA 0.01 0.16 0.65 -0.75 4.36 4.43 1aovA1 GLN 234 HB2 0.02 -0.08 -0.18 -0.04 2.15 1.87 1aovA1 GLN 234 HB3 0.02 0.06 -0.06 -0.04 2.02 2.00 1aovA1 GLN 234 HG2 0.01 -0.01 0.05 -0.04 2.40 2.41 1aovA1 GLN 234 HG3 0.01 0.20 -0.07 -0.04 2.39 2.48 1aovA1 GLN 234 HE21 -0.00 0.05 -0.07 -0.04 6.97 6.91 1aovA1 GLN 234 HE22 -0.00 -0.01 -0.15 -0.04 7.69 7.49 1aovA1 PRO 235 HA 0.02 0.12 0.69 -0.51 4.44 4.76 1aovA1 PRO 235 HB2 0.02 -0.08 0.00 -0.04 2.28 2.17 1aovA1 PRO 235 HB3 0.01 0.08 0.13 -0.04 2.02 2.20 1aovA1 PRO 235 HG2 0.01 0.07 0.07 -0.04 2.03 2.13 1aovA1 PRO 235 HG3 0.00 0.12 0.05 -0.04 2.03 2.16 1aovA1 PRO 235 HD2 0.01 0.11 0.19 -0.04 3.68 3.95 1aovA1 PRO 235 HD3 0.01 0.19 0.13 -0.04 3.65 3.94 1aovA1 VAL 236 H 0.02 0.30 0.13 -0.55 8.24 8.13 1aovA1 VAL 236 HA -0.00 0.08 0.37 -0.75 4.13 3.83 1aovA1 VAL 236 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 1aovA1 VAL 236 HG13 -0.07 -0.00 -0.12 -0.04 0.97 0.74 1aovA1 VAL 236 HG23 0.03 0.07 -0.04 -0.04 0.95 0.97 1aovA1 ASP 237 H 0.01 0.11 -0.22 -0.55 8.40 7.75 1aovA1 ASP 237 HA -0.00 0.11 0.35 -0.75 4.63 4.33 1aovA1 ASP 237 HB2 0.02 0.01 0.02 -0.04 2.71 2.72 1aovA1 ASP 237 HB3 0.06 0.04 0.11 -0.04 2.70 2.86 1aovA1 SER 238 H 0.07 0.63 -0.50 -0.55 8.46 8.11 1aovA1 SER 238 HA 0.04 0.10 0.53 -0.75 4.49 4.41 1aovA1 SER 238 HB2 0.03 0.09 -0.02 -0.04 3.95 4.02 1aovA1 SER 238 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 1aovA1 TYR 239 H 0.41 0.23 -0.66 -0.55 8.29 7.72 1aovA1 TYR 239 HA -0.05 0.17 0.12 -0.75 4.56 4.05 1aovA1 TYR 239 HB2 -0.19 -0.01 0.01 -0.04 3.06 2.84 1aovA1 TYR 239 HB3 -0.06 0.11 0.10 -0.04 2.98 3.08 1aovA1 TYR 239 HD2 -0.46 0.06 -0.08 -0.04 7.15 6.62 1aovA1 TYR 239 HE2 -0.45 0.03 0.01 -0.04 6.85 6.39 1aovA1 LYS 240 H -0.59 0.14 -0.30 -0.55 8.42 7.12 1aovA1 LYS 240 HA -0.61 0.07 0.21 -0.75 4.32 3.23 1aovA1 LYS 240 HB2 -0.38 0.00 0.02 -0.04 1.87 1.47 1aovA1 LYS 240 HB3 -0.29 0.06 0.08 -0.04 1.79 1.60 1aovA1 LYS 240 HG2 -0.97 0.04 0.01 -0.04 1.46 0.50 1aovA1 LYS 240 HG3 -2.17 -0.11 0.00 -0.04 1.46 -0.86 1aovA1 LYS 240 HD2 -0.45 0.00 0.01 -0.04 1.69 1.21 1aovA1 LYS 240 HD3 -0.29 0.04 0.01 -0.04 1.68 1.40 1aovA1 LYS 240 HE2 -0.22 0.04 -0.00 -0.04 2.99 2.77 1aovA1 LYS 240 HE3 -0.71 -0.04 -0.01 -0.04 2.99 2.19 1aovA1 THR 241 H -0.10 0.48 -0.51 -0.55 8.28 7.60 1aovA1 THR 241 HA -0.03 0.20 0.93 -0.75 4.39 4.74 1aovA1 THR 241 HB -0.02 -0.04 0.11 -0.04 4.32 4.32 1aovA1 THR 241 HG23 -0.03 -0.00 -0.05 -0.04 1.22 1.10 1aovA1 CYS 242 H -0.01 0.59 -0.33 -0.55 8.50 8.20 1aovA1 CYS 242 HA 0.02 -0.00 0.59 -0.75 4.58 4.43 1aovA1 CYS 242 HB2 0.02 0.06 -0.47 -0.04 2.97 2.55 1aovA1 CYS 242 HB3 0.06 0.01 -0.09 -0.04 2.97 2.91 1aovA1 ASN 243 H 0.08 0.30 0.09 -0.55 8.53 8.45 1aovA1 ASN 243 HA 0.27 0.12 0.79 -0.75 4.76 5.19 1aovA1 ASN 243 HB2 0.33 0.25 0.21 -0.04 2.88 3.62 1aovA1 ASN 243 HB3 0.32 0.08 0.04 -0.04 2.79 3.19 1aovA1 ASN 243 HD21 0.23 0.09 -0.07 -0.04 7.03 7.23 1aovA1 ASN 243 HD22 0.13 0.29 -0.13 -0.04 7.74 7.99 1aovA1 TRP 244 H 0.53 0.39 0.19 -0.55 7.97 8.53 1aovA1 TRP 244 HA 0.05 0.06 0.52 -0.75 4.62 4.49 1aovA1 TRP 244 HB2 0.07 0.04 -0.08 -0.04 3.23 3.22 1aovA1 TRP 244 HB3 0.01 -0.01 -0.03 -0.04 3.23 3.16 1aovA1 TRP 244 HD1 0.11 -0.08 -0.04 -0.04 7.22 7.17 1aovA1 TRP 244 HE1 0.13 0.23 0.12 -0.04 10.20 10.63 1aovA1 TRP 244 HE3 -0.06 -0.00 -0.05 -0.04 7.59 7.44 1aovA1 TRP 244 HZ2 0.24 0.03 -0.04 -0.04 7.44 7.63 1aovA1 TRP 244 HZ3 -0.05 0.06 0.03 -0.04 7.13 7.13 1aovA1 TRP 244 HH2 0.23 0.04 -0.05 -0.04 7.19 7.37 1aovA1 ALA 245 H 0.21 0.33 -0.41 -0.55 8.40 7.98 1aovA1 ALA 245 HA 0.03 0.13 0.11 -0.75 4.34 3.85 1aovA1 ALA 245 HB3 0.01 0.06 0.08 -0.04 1.41 1.52 1aovA1 ARG 246 HA -0.55 0.14 0.06 -0.75 4.34 3.23 1aovA1 ARG 246 HB2 -0.52 0.05 -9.18 -0.04 1.90 -7.79 1aovA1 ARG 246 HB3 -0.30 -0.24 0.28 -0.04 1.80 1.50 1aovA1 ARG 246 HG2 -0.74 0.04 -0.14 -0.04 1.67 0.78 1aovA1 ARG 246 HG3 -0.31 0.02 -0.15 -0.04 1.67 1.19 1aovA1 ARG 246 HD2 -0.15 -0.16 0.09 -0.04 3.22 2.97 1aovA1 ARG 246 HD3 -0.27 0.16 0.11 -0.04 3.22 3.18 1aovA1 VAL 247 H -0.58 0.36 0.08 -0.55 8.24 7.55 1aovA1 VAL 247 HA -0.67 0.00 0.66 -0.75 4.13 3.37 1aovA1 VAL 247 HB -0.20 0.02 0.20 -0.04 2.12 2.10 1aovA1 VAL 247 HG13 -0.40 -0.05 0.07 -0.04 0.97 0.56 1aovA1 VAL 247 HG23 -0.08 -0.01 0.03 -0.04 0.95 0.85 1aovA1 ALA 248 H -0.36 0.28 -0.28 -0.55 8.40 7.49 1aovA1 ALA 248 HA -0.37 0.04 0.64 -0.75 4.34 3.89 1aovA1 ALA 248 HB3 -0.54 0.02 0.06 -0.04 1.41 0.91 1aovA1 ALA 249 H -0.02 0.41 0.16 -0.55 8.40 8.40 1aovA1 ALA 249 HA 0.45 -0.03 0.26 -0.75 4.34 4.27 1aovA1 ALA 249 HB3 0.34 -0.04 -0.00 -0.04 1.41 1.67 1aovA1 HIS 250 H 0.68 0.04 0.14 -0.55 8.41 8.72 1aovA1 HIS 250 HA 0.25 0.14 0.63 -0.75 4.63 4.89 1aovA1 HIS 250 HB2 0.32 -0.11 0.20 -0.04 3.26 3.63 1aovA1 HIS 250 HB3 0.27 0.05 -0.04 -0.04 3.20 3.44 1aovA1 HIS 250 HD2 0.34 -0.01 0.03 -0.04 6.97 7.28 1aovA1 HIS 250 HE1 0.12 -0.04 -0.04 -0.04 7.75 7.74 1aovA1 ALA 251 H 0.21 0.18 0.21 -0.55 8.40 8.45 1aovA1 ALA 251 HA 0.23 0.31 1.04 -0.75 4.34 5.17 1aovA1 ALA 251 HB3 0.32 -0.01 -0.03 -0.04 1.41 1.65 1aovA1 VAL 252 H 0.22 0.59 0.30 -0.55 8.24 8.80 1aovA1 VAL 252 HA 0.30 0.23 0.85 -0.75 4.13 4.75 1aovA1 VAL 252 HB 0.27 -0.05 0.12 -0.04 2.12 2.43 1aovA1 VAL 252 HG13 0.39 -0.02 -0.17 -0.04 0.97 1.13 1aovA1 VAL 252 HG23 0.58 -0.00 -0.11 -0.04 0.95 1.38 1aovA1 VAL 253 H 0.08 0.55 0.35 -0.55 8.24 8.67 1aovA1 VAL 253 HA 0.04 0.15 1.04 -0.75 4.13 4.61 1aovA1 VAL 253 HB 0.04 0.04 -0.19 -0.04 2.12 1.97 1aovA1 VAL 253 HG13 0.08 -0.01 -0.53 -0.04 0.97 0.47 1aovA1 VAL 253 HG23 0.05 -0.01 -0.07 -0.04 0.95 0.89 1aovA1 ALA 254 H 0.02 0.52 0.25 -0.55 8.40 8.64 1aovA1 ALA 254 HA -0.02 0.12 0.41 -0.75 4.34 4.10 1aovA1 ALA 254 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 1aovA1 ARG 255 H 0.01 0.19 0.13 -0.55 8.46 8.24 1aovA1 ARG 255 HA 0.02 0.14 0.58 -0.75 4.34 4.32 1aovA1 ARG 255 HB2 0.01 -0.06 -0.08 -0.04 1.90 1.73 1aovA1 ARG 255 HB3 0.01 -0.06 -0.12 -0.04 1.80 1.59 1aovA1 ARG 255 HG2 0.02 0.02 -0.02 -0.04 1.67 1.65 1aovA1 ARG 255 HG3 0.01 0.00 0.04 -0.04 1.67 1.68 1aovA1 ARG 255 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 1aovA1 ARG 255 HD3 0.01 0.24 0.04 -0.04 3.22 3.47 1aovA1 ASP 256 H 0.01 0.26 0.22 -0.55 8.40 8.34 1aovA1 ASP 256 HA -0.00 0.11 0.45 -0.75 4.63 4.44 1aovA1 ASP 256 HB2 -0.01 0.06 0.11 -0.04 2.71 2.84 1aovA1 ASP 256 HB3 -0.00 -0.04 0.20 -0.04 2.70 2.81 1aovA1 ASP 257 H 0.00 0.12 -0.03 -0.55 8.40 7.94 1aovA1 ASP 257 HA 0.00 0.11 0.53 -0.75 4.63 4.52 1aovA1 ASP 257 HB2 0.00 0.03 0.26 -0.04 2.71 2.97 1aovA1 ASP 257 HB3 0.00 0.01 0.14 -0.04 2.70 2.81 1aovA1 SER 258 H 0.01 0.61 0.06 -0.55 8.46 8.60 1aovA1 SER 258 HA 0.01 0.04 0.07 -0.75 4.49 3.86 1aovA1 SER 258 HB2 0.01 0.05 -0.34 -0.04 3.95 3.64 1aovA1 SER 258 HB3 0.02 -0.04 -0.06 -0.04 3.93 3.81 1aovA1 LYS 259 H 0.03 0.21 0.11 -0.55 8.42 8.21 1aovA1 LYS 259 HA 0.04 0.09 0.48 -0.75 4.32 4.18 1aovA1 LYS 259 HB2 0.05 -0.02 0.19 -0.04 1.87 2.05 1aovA1 LYS 259 HB3 0.03 0.05 0.13 -0.04 1.79 1.96 1aovA1 LYS 259 HG2 0.03 0.00 0.12 -0.04 1.46 1.56 1aovA1 LYS 259 HG3 0.04 0.02 -0.02 -0.04 1.46 1.45 1aovA1 LYS 259 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 1aovA1 LYS 259 HD3 0.03 -0.01 0.04 -0.04 1.68 1.70 1aovA1 LYS 259 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 1aovA1 LYS 259 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 1aovA1 ILE 260 H 0.04 0.55 -0.50 -0.55 8.25 7.79 1aovA1 ILE 260 HA 0.09 0.02 0.31 -0.75 4.18 3.85 1aovA1 ILE 260 HB 0.06 -0.02 -0.02 -0.04 1.89 1.87 1aovA1 ILE 260 HG12 0.03 0.15 0.21 -0.04 1.49 1.84 1aovA1 ILE 260 HG13 0.04 -0.06 0.01 -0.04 1.21 1.16 1aovA1 ILE 260 HG23 0.03 0.00 -0.01 -0.04 0.93 0.90 1aovA1 ILE 260 HD13 -0.01 0.02 0.06 -0.04 0.88 0.91 1aovA1 ASP 261 H 0.08 0.16 -0.16 -0.55 8.40 7.93 1aovA1 ASP 261 HA 0.19 0.04 0.27 -0.75 4.63 4.38 1aovA1 ASP 261 HB2 0.08 -0.05 0.06 -0.04 2.71 2.75 1aovA1 ASP 261 HB3 0.11 0.16 0.00 -0.04 2.70 2.93 1aovA1 ASP 262 H 0.10 0.27 -0.38 -0.55 8.40 7.85 1aovA1 ASP 262 HA 0.11 0.09 0.09 -0.75 4.63 4.17 1aovA1 ASP 262 HB2 0.09 0.19 0.12 -0.04 2.71 3.06 1aovA1 ASP 262 HB3 0.09 -0.00 -0.07 -0.04 2.70 2.67 1aovA1 ILE 263 H 0.17 0.34 -0.12 -0.55 8.25 8.09 1aovA1 ILE 263 HA 0.27 0.03 0.27 -0.75 4.18 3.99 1aovA1 ILE 263 HB 0.26 0.06 0.07 -0.04 1.89 2.24 1aovA1 ILE 263 HG12 0.13 -0.06 -0.07 -0.04 1.49 1.45 1aovA1 ILE 263 HG13 0.13 0.13 0.04 -0.04 1.21 1.47 1aovA1 ILE 263 HG23 0.39 -0.02 -0.10 -0.04 0.93 1.15 1aovA1 ILE 263 HD13 0.09 -0.01 -0.07 -0.04 0.88 0.85 1aovA1 TRP 264 H 0.36 0.59 -0.05 -0.55 7.97 8.32 1aovA1 TRP 264 HA 0.11 -0.04 0.21 -0.75 4.62 4.14 1aovA1 TRP 264 HB2 0.05 -0.02 0.01 -0.04 3.23 3.22 1aovA1 TRP 264 HB3 0.04 0.11 0.05 -0.04 3.23 3.39 1aovA1 TRP 264 HD1 0.01 0.03 -0.10 -0.04 7.22 7.12 1aovA1 TRP 264 HE1 -0.02 0.01 -0.05 -0.04 10.20 10.10 1aovA1 TRP 264 HE3 0.04 -0.03 -0.10 -0.04 7.59 7.45 1aovA1 TRP 264 HZ2 -0.03 0.01 0.00 -0.04 7.44 7.38 1aovA1 TRP 264 HZ3 -0.01 -0.01 -0.44 -0.04 7.13 6.62 1aovA1 TRP 264 HH2 -0.02 0.22 -0.04 -0.04 7.19 7.31 1aovA1 SER 265 H 0.16 0.57 -0.36 -0.55 8.46 8.28 1aovA1 SER 265 HA -0.21 -0.01 0.46 -0.75 4.49 3.97 1aovA1 SER 265 HB2 0.09 0.15 0.13 -0.04 3.95 4.28 1aovA1 SER 265 HB3 0.02 -0.08 0.03 -0.04 3.93 3.86 1aovA1 PHE 266 H 0.21 0.54 -0.06 -0.55 8.34 8.48 1aovA1 PHE 266 HA -0.03 0.04 0.53 -0.75 4.62 4.41 1aovA1 PHE 266 HB2 0.05 0.05 0.00 -0.04 3.15 3.21 1aovA1 PHE 266 HB3 0.09 0.04 0.14 -0.04 3.06 3.29 1aovA1 PHE 266 HD2 0.04 0.08 -0.09 -0.04 7.28 7.27 1aovA1 PHE 266 HE2 -0.06 0.00 -0.11 -0.04 7.38 7.17 1aovA1 PHE 266 HZ -0.07 -0.02 -0.15 -0.04 7.32 7.05 1aovA1 LEU 267 H 0.15 0.67 -0.01 -0.55 8.37 8.63 1aovA1 LEU 267 HA -0.26 -0.02 0.29 -0.75 4.35 3.60 1aovA1 LEU 267 HB2 0.15 0.12 0.02 -0.04 1.64 1.89 1aovA1 LEU 267 HB3 -0.08 0.03 -0.08 -0.04 1.64 1.47 1aovA1 LEU 267 HG -0.07 -0.01 -0.08 -0.04 1.64 1.44 1aovA1 LEU 267 HD13 0.22 -0.00 -0.09 -0.04 0.93 1.01 1aovA1 LEU 267 HD23 0.51 -0.01 -0.17 -0.04 0.89 1.17 1aovA1 GLY 268 H -0.60 0.72 -0.28 -0.55 8.43 7.73 1aovA1 GLY 268 HA2 -0.63 -0.03 0.26 -0.51 4.01 3.10 1aovA1 GLY 268 HA3 -0.60 0.10 0.27 -0.51 4.01 3.27 1aovA1 MET 269 H -0.21 0.50 -0.10 -0.55 8.47 8.11 1aovA1 MET 269 HA 0.24 -0.03 0.03 -0.75 4.52 4.01 1aovA1 MET 269 HB2 -0.11 0.13 0.24 -0.04 2.15 2.37 1aovA1 MET 269 HB3 -0.13 -0.02 0.05 -0.04 2.03 1.89 1aovA1 MET 269 HG2 0.02 -0.01 0.04 -0.04 2.63 2.64 1aovA1 MET 269 HG3 -0.00 -0.03 0.06 -0.04 2.56 2.54 1aovA1 MET 269 HE3 0.01 -0.00 0.02 -0.04 2.10 2.08 1aovA1 GLN 270 H -0.51 0.83 -0.16 -0.55 8.47 8.09 1aovA1 GLN 270 HA -0.35 -0.05 0.03 -0.75 4.36 3.23 1aovA1 GLN 270 HB2 -0.42 -0.08 0.03 -0.04 2.15 1.64 1aovA1 GLN 270 HB3 -1.26 0.02 0.02 -0.04 2.02 0.76 1aovA1 GLN 270 HG2 -0.70 -0.13 -0.12 -0.04 2.40 1.40 1aovA1 GLN 270 HG3 -0.55 0.23 0.21 -0.04 2.39 2.24 1aovA1 GLN 270 HE21 -0.24 -0.02 -0.11 -0.04 6.97 6.56 1aovA1 GLN 270 HE22 -0.22 -0.10 -0.05 -0.04 7.69 7.28 1aovA1 ALA 271 H -0.23 0.68 -0.31 -0.55 8.40 7.99 1aovA1 ALA 271 HA -0.18 -0.09 -0.12 -0.75 4.34 3.20 1aovA1 ALA 271 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 1aovA1 TYR 272 H -0.50 0.43 -0.10 -0.55 8.29 7.57 1aovA1 TYR 272 HA -0.07 0.03 1.03 -0.75 4.56 4.80 1aovA1 TYR 272 HB2 -0.03 -0.05 0.07 -0.04 3.06 3.00 1aovA1 TYR 272 HB3 -0.06 -0.02 -0.40 -0.04 2.98 2.47 1aovA1 TYR 272 HD2 -0.10 0.16 0.02 -0.04 7.15 7.19 1aovA1 TYR 272 HE2 -0.09 -0.09 -0.07 -0.04 6.85 6.55 1aovA1 SER 273 H -0.76 0.55 0.25 -0.55 8.46 7.96 1aovA1 SER 273 HA -0.49 0.08 0.89 -0.75 4.49 4.22 1aovA1 SER 273 HB2 -0.26 0.01 0.04 -0.04 3.95 3.70 1aovA1 SER 273 HB3 -0.22 -0.08 0.13 -0.04 3.93 3.71 1aovA1 LEU 274 H -0.33 0.56 0.07 -0.55 8.37 8.12 1aovA1 LEU 274 HA -0.20 0.07 0.53 -0.75 4.35 3.99 1aovA1 LEU 274 HB2 -0.15 0.06 0.01 -0.04 1.64 1.53 1aovA1 LEU 274 HB3 -0.05 0.08 -0.06 -0.04 1.64 1.56 1aovA1 LEU 274 HG -0.17 -0.12 -0.23 -0.04 1.64 1.08 1aovA1 LEU 274 HD13 -0.15 0.00 -0.07 -0.04 0.93 0.67 1aovA1 LEU 274 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.62 1aovA1 GLY 275 H -0.18 0.25 -0.57 -0.55 8.43 7.38 1aovA1 GLY 275 HA2 -0.17 0.19 0.10 -0.51 4.01 3.62 1aovA1 GLY 275 HA3 -0.04 -0.03 0.45 -0.51 4.01 3.88 1aovA1 VAL 276 H 0.10 0.21 0.16 -0.55 8.24 8.16 1aovA1 VAL 276 HA 0.16 0.16 0.63 -0.75 4.13 4.32 1aovA1 VAL 276 HB 0.08 -0.03 -0.12 -0.04 2.12 2.01 1aovA1 VAL 276 HG13 0.18 0.00 0.18 -0.04 0.97 1.30 1aovA1 VAL 276 HG23 0.10 0.01 0.12 -0.04 0.95 1.14 1aovA1 ASP 277 H 0.02 0.14 -0.24 -0.55 8.40 7.77 1aovA1 ASP 277 HA 0.04 0.21 0.45 -0.75 4.63 4.57 1aovA1 ASP 277 HB2 0.03 0.03 0.06 -0.04 2.71 2.78 1aovA1 ASP 277 HB3 0.02 -0.05 0.09 -0.04 2.70 2.72 1aovA1 THR 278 H -0.03 0.30 -0.14 -0.55 8.28 7.86 1aovA1 THR 278 HA -0.14 0.25 0.78 -0.75 4.39 4.53 1aovA1 THR 278 HB -0.48 0.17 -0.17 -0.04 4.32 3.80 1aovA1 THR 278 HG23 -0.24 -0.06 -0.16 -0.04 1.22 0.73 1aovA1 THR 279 H -0.07 0.25 0.07 -0.55 8.28 7.97 1aovA1 THR 279 HA -0.02 0.06 0.30 -0.75 4.39 3.97 1aovA1 THR 279 HB -0.04 0.03 0.14 -0.04 4.32 4.42 1aovA1 THR 279 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 1aovA1 SER 280 H -0.09 -0.03 -0.72 -0.55 8.46 7.06 1aovA1 SER 280 HA -0.01 0.19 0.66 -0.75 4.49 4.57 1aovA1 SER 280 HB2 -0.02 -0.06 -0.10 -0.04 3.95 3.73 1aovA1 SER 280 HB3 -0.00 -0.07 0.16 -0.04 3.93 3.97 1aovA1 ASP 281 H -0.04 0.03 0.06 -0.55 8.40 7.89 1aovA1 ASP 281 HA -0.13 0.43 0.70 -0.75 4.63 4.89 1aovA1 ASP 281 HB2 0.04 -0.05 0.05 -0.04 2.71 2.71 1aovA1 ASP 281 HB3 0.08 0.02 -0.10 -0.04 2.70 2.66 1aovA1 PHE 282 H -0.01 0.03 0.10 -0.55 8.34 7.91 1aovA1 PHE 282 HA -0.10 0.02 0.50 -0.75 4.62 4.28 1aovA1 PHE 282 HB2 -0.70 -0.05 0.09 -0.04 3.15 2.45 1aovA1 PHE 282 HB3 -0.77 -0.03 0.09 -0.04 3.06 2.31 1aovA1 PHE 282 HD2 -0.21 -0.07 -0.18 -0.04 7.28 6.78 1aovA1 PHE 282 HE2 -0.10 -0.07 -0.08 -0.04 7.38 7.09 1aovA1 PHE 282 HZ -0.08 -0.05 -0.05 -0.04 7.32 7.10 1aovA1 HIS 283 H -0.53 0.07 0.17 -0.55 8.41 7.58 1aovA1 HIS 283 HA -0.29 0.28 0.78 -0.75 4.63 4.65 1aovA1 HIS 283 HB2 -0.28 -0.12 -0.02 -0.04 3.26 2.80 1aovA1 HIS 283 HB3 -0.21 0.11 -0.15 -0.04 3.20 2.90 1aovA1 HIS 283 HD2 -0.08 0.14 0.01 -0.04 6.97 7.00 1aovA1 HIS 283 HE1 -0.04 -0.07 0.02 -0.04 7.75 7.62 1aovA1 LEU 284 H -0.39 0.70 0.18 -0.55 8.37 8.31 1aovA1 LEU 284 HA -0.41 0.22 1.03 -0.75 4.35 4.44 1aovA1 LEU 284 HB2 -0.45 0.15 -0.04 -0.04 1.64 1.26 1aovA1 LEU 284 HB3 -1.34 -0.03 -0.18 -0.04 1.64 0.04 1aovA1 LEU 284 HG -0.03 -0.06 -0.08 -0.04 1.64 1.43 1aovA1 LEU 284 HD13 0.10 -0.01 0.04 -0.04 0.93 1.02 1aovA1 LEU 284 HD23 0.13 0.02 -0.07 -0.04 0.89 0.93 1aovA1 PHE 285 H -0.23 0.37 -0.04 -0.55 8.34 7.88 1aovA1 PHE 285 HA 0.03 0.05 0.51 -0.75 4.62 4.45 1aovA1 PHE 285 HB2 0.03 0.10 0.06 -0.04 3.15 3.29 1aovA1 PHE 285 HB3 0.05 0.01 0.06 -0.04 3.06 3.14 1aovA1 PHE 285 HD2 0.08 0.06 -0.22 -0.04 7.28 7.16 1aovA1 PHE 285 HE2 -0.06 -0.01 -0.26 -0.04 7.38 7.01 1aovA1 PHE 285 HZ -0.18 -0.04 -0.23 -0.04 7.32 6.82 1aovA1 GLY 286 H 0.04 0.02 -0.03 -0.55 8.43 7.91 1aovA1 GLY 286 HA2 -0.09 0.27 0.83 -0.51 4.01 4.51 1aovA1 GLY 286 HA3 -0.19 -0.03 0.31 -0.51 4.01 3.59 1aovA1 PRO 287 HA -0.02 0.04 0.11 -0.51 4.44 4.07 1aovA1 PRO 287 HB2 0.00 -0.08 0.04 -0.04 2.28 2.21 1aovA1 PRO 287 HB3 0.03 0.01 -0.24 -0.04 2.02 1.77 1aovA1 PRO 287 HG2 -0.00 -0.06 -0.07 -0.04 2.03 1.86 1aovA1 PRO 287 HG3 0.03 0.19 0.01 -0.04 2.03 2.22 1aovA1 PRO 287 HD2 -0.03 0.11 0.08 -0.04 3.68 3.79 1aovA1 PRO 287 HD3 0.03 0.30 0.00 -0.04 3.65 3.94 1aovA1 PRO 288 HA -0.02 0.12 0.29 -0.51 4.44 4.31 1aovA1 PRO 288 HB2 -0.03 -0.06 0.12 -0.04 2.28 2.26 1aovA1 PRO 288 HB3 -0.03 0.08 0.01 -0.04 2.02 2.03 1aovA1 PRO 288 HG2 -0.05 0.02 -0.10 -0.04 2.03 1.86 1aovA1 PRO 288 HG3 -0.07 0.08 -0.03 -0.04 2.03 1.97 1aovA1 PRO 288 HD2 -0.06 0.09 0.09 -0.04 3.68 3.76 1aovA1 PRO 288 HD3 -0.08 0.16 -0.33 -0.04 3.65 3.36 1aovA1 GLY 289 H -0.02 0.14 0.12 -0.55 8.43 8.13 1aovA1 GLY 289 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 1aovA1 GLY 289 HA3 -0.02 0.04 0.31 -0.51 4.01 3.84 1aovA1 LYS 290 H -0.01 0.03 -0.14 -0.55 8.42 7.74 1aovA1 LYS 290 HA -0.01 -0.03 0.38 -0.75 4.32 3.91 1aovA1 LYS 290 HB2 -0.01 -0.06 0.08 -0.04 1.87 1.84 1aovA1 LYS 290 HB3 -0.01 0.02 0.22 -0.04 1.79 1.99 1aovA1 LYS 290 HG2 -0.01 0.36 -0.35 -0.04 1.46 1.42 1aovA1 LYS 290 HG3 -0.01 -0.07 0.01 -0.04 1.46 1.35 1aovA1 LYS 290 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 1aovA1 LYS 290 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 1aovA1 LYS 290 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 1aovA1 LYS 290 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1aovA1 LYS 291 H -0.01 0.15 0.03 -0.55 8.42 8.04 1aovA1 LYS 291 HA -0.01 0.12 0.42 -0.75 4.32 4.09 1aovA1 LYS 291 HB2 -0.01 -0.01 -0.10 -0.04 1.87 1.71 1aovA1 LYS 291 HB3 -0.01 -0.10 0.09 -0.04 1.79 1.73 1aovA1 LYS 291 HG2 -0.03 -0.01 -0.10 -0.04 1.46 1.28 1aovA1 LYS 291 HG3 -0.02 0.32 -0.04 -0.04 1.46 1.68 1aovA1 LYS 291 HD2 -0.04 0.14 0.04 -0.04 1.69 1.79 1aovA1 LYS 291 HD3 -0.02 -0.10 -0.08 -0.04 1.68 1.44 1aovA1 LYS 291 HE2 -0.01 -0.10 -0.08 -0.04 2.99 2.75 1aovA1 LYS 291 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1aovA1 ASP 292 H -0.00 0.09 0.14 -0.55 8.40 8.08 1aovA1 ASP 292 HA -0.00 0.18 0.35 -0.75 4.63 4.40 1aovA1 ASP 292 HB2 0.00 0.08 0.15 -0.04 2.71 2.91 1aovA1 ASP 292 HB3 0.00 -0.07 0.15 -0.04 2.70 2.74 1aovA1 PRO 293 HA 0.01 0.11 0.43 -0.51 4.44 4.48 1aovA1 PRO 293 HB2 0.01 -0.04 0.09 -0.04 2.28 2.30 1aovA1 PRO 293 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1aovA1 PRO 293 HG2 0.00 0.03 0.09 -0.04 2.03 2.12 1aovA1 PRO 293 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 1aovA1 PRO 293 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 1aovA1 PRO 293 HD3 0.00 0.34 0.21 -0.04 3.65 4.16 1aovA1 VAL 294 H 0.01 0.09 -0.22 -0.55 8.24 7.57 1aovA1 VAL 294 HA 0.02 0.19 0.56 -0.75 4.13 4.15 1aovA1 VAL 294 HB 0.02 -0.04 0.08 -0.04 2.12 2.14 1aovA1 VAL 294 HG13 0.01 0.00 -0.02 -0.04 0.97 0.92 1aovA1 VAL 294 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 1aovA1 LEU 295 H 0.01 0.34 -0.40 -0.55 8.37 7.77 1aovA1 LEU 295 HA 0.01 0.01 0.43 -0.75 4.35 4.04 1aovA1 LEU 295 HB2 0.00 0.39 0.14 -0.04 1.64 2.13 1aovA1 LEU 295 HB3 -0.00 0.01 -0.01 -0.04 1.64 1.60 1aovA1 LEU 295 HG 0.00 -0.10 0.02 -0.04 1.64 1.53 1aovA1 LEU 295 HD13 -0.00 -0.10 0.08 -0.04 0.93 0.86 1aovA1 LEU 295 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1aovA1 LYS 296 H 0.01 0.24 -0.28 -0.55 8.42 7.83 1aovA1 LYS 296 HA 0.01 0.03 0.01 -0.75 4.32 3.62 1aovA1 LYS 296 HB2 0.01 0.06 0.04 -0.04 1.87 1.93 1aovA1 LYS 296 HB3 0.00 -0.05 0.01 -0.04 1.79 1.71 1aovA1 LYS 296 HG2 -0.01 0.01 -0.17 -0.04 1.46 1.26 1aovA1 LYS 296 HG3 0.00 0.22 -0.16 -0.04 1.46 1.48 1aovA1 LYS 296 HD2 -0.01 0.21 -0.30 -0.04 1.69 1.56 1aovA1 LYS 296 HD3 -0.00 -0.03 -0.10 -0.04 1.68 1.51 1aovA1 LYS 296 HE2 -0.01 -0.00 -0.08 -0.04 2.99 2.86 1aovA1 LYS 296 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1aovA1 ASP 297 H 0.03 0.13 0.17 -0.55 8.40 8.18 1aovA1 ASP 297 HA 0.06 0.08 0.37 -0.75 4.63 4.39 1aovA1 ASP 297 HB2 0.04 0.14 0.07 -0.04 2.71 2.92 1aovA1 ASP 297 HB3 0.04 -0.05 0.05 -0.04 2.70 2.70 1aovA1 LEU 298 H 0.03 0.16 -0.10 -0.55 8.37 7.90 1aovA1 LEU 298 HA 0.04 -0.03 0.49 -0.75 4.35 4.09 1aovA1 LEU 298 HB2 0.00 0.09 0.13 -0.04 1.64 1.82 1aovA1 LEU 298 HB3 -0.00 -0.03 0.00 -0.04 1.64 1.57 1aovA1 LEU 298 HG 0.03 -0.28 -0.20 -0.04 1.64 1.16 1aovA1 LEU 298 HD13 0.03 0.07 -0.33 -0.04 0.93 0.66 1aovA1 LEU 298 HD23 0.01 0.09 -0.06 -0.04 0.89 0.90 1aovA1 LEU 299 H 0.03 0.09 0.17 -0.55 8.37 8.11 1aovA1 LEU 299 HA -0.06 -0.06 0.41 -0.75 4.35 3.89 1aovA1 LEU 299 HB2 -0.46 0.30 0.29 -0.04 1.64 1.73 1aovA1 LEU 299 HB3 -1.34 -0.01 -0.02 -0.04 1.64 0.23 1aovA1 LEU 299 HG -0.12 -0.10 -0.29 -0.04 1.64 1.09 1aovA1 LEU 299 HD13 -0.23 0.02 -0.16 -0.04 0.93 0.51 1aovA1 LEU 299 HD23 -0.14 -0.03 -0.03 -0.04 0.89 0.65 1aovA1 PHE 300 H 0.02 0.60 -0.19 -0.55 8.34 8.22 1aovA1 PHE 300 HA 0.21 0.08 0.69 -0.75 4.62 4.85 1aovA1 PHE 300 HB2 0.40 0.19 -0.04 -0.04 3.15 3.66 1aovA1 PHE 300 HB3 0.27 -0.05 0.02 -0.04 3.06 3.27 1aovA1 PHE 300 HD2 0.19 0.11 -0.07 -0.04 7.28 7.46 1aovA1 PHE 300 HE2 0.12 -0.02 -0.12 -0.04 7.38 7.32 1aovA1 PHE 300 HZ -0.97 -0.03 -0.12 -0.04 7.32 6.17 1aovA1 LYS 301 H 0.22 0.10 0.09 -0.55 8.42 8.27 1aovA1 LYS 301 HA 0.07 0.04 0.53 -0.75 4.32 4.21 1aovA1 LYS 301 HB2 0.21 0.03 0.13 -0.04 1.87 2.19 1aovA1 LYS 301 HB3 0.07 -0.11 0.01 -0.04 1.79 1.73 1aovA1 LYS 301 HG2 -0.16 0.02 0.04 -0.04 1.46 1.32 1aovA1 LYS 301 HG3 -0.27 0.03 0.02 -0.04 1.46 1.21 1aovA1 LYS 301 HD2 -0.90 -0.00 0.01 -0.04 1.69 0.76 1aovA1 LYS 301 HD3 0.02 -0.02 0.02 -0.04 1.68 1.67 1aovA1 LYS 301 HE2 -0.32 -0.00 -0.03 -0.04 2.99 2.60 1aovA1 LYS 301 HE3 -0.23 -0.00 -0.00 -0.04 2.99 2.71 1aovA1 ASP 302 H 0.06 0.08 0.20 -0.55 8.40 8.20 1aovA1 ASP 302 HA 0.17 0.15 0.37 -0.75 4.63 4.57 1aovA1 ASP 302 HB2 0.03 0.02 -0.03 -0.04 2.71 2.69 1aovA1 ASP 302 HB3 0.04 0.02 -0.12 -0.04 2.70 2.61 1aovA1 SER 303 H 0.05 -0.08 -0.17 -0.55 8.46 7.71 1aovA1 SER 303 HA 0.05 0.12 0.51 -0.75 4.49 4.41 1aovA1 SER 303 HB2 0.10 0.06 -0.12 -0.04 3.95 3.94 1aovA1 SER 303 HB3 -0.05 0.01 0.07 -0.04 3.93 3.91 1aovA1 ALA 304 H 0.06 0.16 -0.54 -0.55 8.40 7.54 1aovA1 ALA 304 HA -0.15 0.09 0.44 -0.75 4.34 3.96 1aovA1 ALA 304 HB3 -0.66 -0.02 0.10 -0.04 1.41 0.78 1aovA1 ILE 305 H -0.29 0.37 0.40 -0.55 8.25 8.18 1aovA1 ILE 305 HA 0.03 0.23 0.81 -0.75 4.18 4.50 1aovA1 ILE 305 HB 0.02 -0.06 0.06 -0.04 1.89 1.87 1aovA1 ILE 305 HG12 -0.03 0.08 0.11 -0.04 1.49 1.61 1aovA1 ILE 305 HG13 -0.08 -0.06 -0.13 -0.04 1.21 0.90 1aovA1 ILE 305 HG23 0.04 0.06 0.00 -0.04 0.93 0.99 1aovA1 ILE 305 HD13 0.03 -0.06 -0.11 -0.04 0.88 0.70 1aovA1 MET 306 H -0.41 0.15 0.23 -0.55 8.47 7.89 1aovA1 MET 306 HA 0.05 0.15 0.82 -0.75 4.52 4.78 1aovA1 MET 306 HB2 -0.01 0.12 -0.72 -0.04 2.15 1.50 1aovA1 MET 306 HB3 -0.07 -0.13 -0.05 -0.04 2.03 1.73 1aovA1 MET 306 HG2 0.03 -0.03 -0.15 -0.04 2.63 2.44 1aovA1 MET 306 HG3 0.04 -0.03 -0.28 -0.04 2.56 2.25 1aovA1 MET 306 HE3 0.07 0.04 0.01 -0.04 2.10 2.18 1aovA1 LEU 307 H 0.09 0.27 0.09 -0.55 8.37 8.29 1aovA1 LEU 307 HA 0.01 0.26 0.92 -0.75 4.35 4.79 1aovA1 LEU 307 HB2 0.09 0.02 0.08 -0.04 1.64 1.79 1aovA1 LEU 307 HB3 0.24 0.01 -0.10 -0.04 1.64 1.75 1aovA1 LEU 307 HG 0.08 -0.01 -0.16 -0.04 1.64 1.51 1aovA1 LEU 307 HD13 -0.44 -0.00 -0.12 -0.04 0.93 0.32 1aovA1 LEU 307 HD23 -0.11 0.01 -0.10 -0.04 0.89 0.65 1aovA1 LYS 308 H 0.09 0.57 0.13 -0.55 8.42 8.66 1aovA1 LYS 308 HA 0.23 0.12 0.69 -0.75 4.32 4.60 1aovA1 LYS 308 HB2 0.10 -0.05 -0.14 -0.04 1.87 1.74 1aovA1 LYS 308 HB3 0.10 -0.00 -0.10 -0.04 1.79 1.75 1aovA1 LYS 308 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 1aovA1 LYS 308 HG3 0.09 -0.03 -0.05 -0.04 1.46 1.43 1aovA1 LYS 308 HD2 0.40 -0.00 -0.11 -0.04 1.69 1.93 1aovA1 LYS 308 HD3 0.11 0.03 -0.06 -0.04 1.68 1.71 1aovA1 LYS 308 HE2 0.11 -0.01 -0.08 -0.04 2.99 2.97 1aovA1 LYS 308 HE3 0.14 -0.06 -0.13 -0.04 2.99 2.90 1aovA1 ARG 309 H -0.38 0.11 0.11 -0.55 8.46 7.75 1aovA1 ARG 309 HA -1.00 0.14 0.68 -0.75 4.34 3.40 1aovA1 ARG 309 HB2 -2.42 -0.02 0.07 -0.04 1.90 -0.51 1aovA1 ARG 309 HB3 -0.79 -0.04 -0.07 -0.04 1.80 0.86 1aovA1 ARG 309 HG2 -0.78 0.15 0.11 -0.04 1.67 1.11 1aovA1 ARG 309 HG3 -1.73 -0.02 0.08 -0.04 1.67 -0.04 1aovA1 ARG 309 HD2 -1.08 -0.02 -0.03 -0.04 3.22 2.05 1aovA1 ARG 309 HD3 -0.53 -0.04 -0.11 -0.04 3.22 2.50 1aovA1 VAL 310 H -0.54 0.67 0.13 -0.55 8.24 7.96 1aovA1 VAL 310 HA -0.82 0.15 0.61 -0.75 4.13 3.31 1aovA1 VAL 310 HB -0.33 0.00 -0.13 -0.04 2.12 1.63 1aovA1 VAL 310 HG13 -0.32 0.03 -0.23 -0.04 0.97 0.42 1aovA1 VAL 310 HG23 -0.40 -0.03 -0.44 -0.04 0.95 0.03 1aovA1 PRO 311 HA -0.21 0.02 0.57 -0.51 4.44 4.31 1aovA1 PRO 311 HB2 -0.17 -0.04 0.10 -0.04 2.28 2.13 1aovA1 PRO 311 HB3 -0.13 -0.02 -0.00 -0.04 2.02 1.83 1aovA1 PRO 311 HG2 -0.24 0.07 -0.06 -0.04 2.03 1.76 1aovA1 PRO 311 HG3 -0.24 0.07 -0.03 -0.04 2.03 1.78 1aovA1 PRO 311 HD2 -0.98 0.08 0.18 -0.04 3.68 2.91 1aovA1 PRO 311 HD3 -0.72 0.46 0.09 -0.04 3.65 3.44 1aovA1 GLU 312 H -0.16 0.19 0.18 -0.55 8.60 8.26 1aovA1 GLU 312 HA -0.12 0.14 0.23 -0.75 4.29 3.79 1aovA1 GLU 312 HB2 -0.09 -0.02 0.13 -0.04 2.09 2.07 1aovA1 GLU 312 HB3 -0.06 -0.03 -0.13 -0.04 1.99 1.73 1aovA1 GLU 312 HG2 -0.06 0.04 0.13 -0.04 2.34 2.41 1aovA1 GLU 312 HG3 -0.08 0.03 0.09 -0.04 2.34 2.35 1aovA1 LEU 313 H -0.08 0.14 -0.31 -0.55 8.37 7.57 1aovA1 LEU 313 HA -0.05 0.15 0.75 -0.75 4.35 4.45 1aovA1 LEU 313 HB2 -0.04 -0.09 -0.02 -0.04 1.64 1.45 1aovA1 LEU 313 HB3 -0.04 0.04 -0.10 -0.04 1.64 1.49 1aovA1 LEU 313 HG -0.04 0.03 0.03 -0.04 1.64 1.62 1aovA1 LEU 313 HD13 -0.03 0.01 0.02 -0.04 0.93 0.88 1aovA1 LEU 313 HD23 -0.03 -0.04 -0.13 -0.04 0.89 0.65 1aovA1 MET 314 H -0.08 0.48 -0.03 -0.55 8.47 8.29 1aovA1 MET 314 HA -0.02 -0.04 0.48 -0.75 4.52 4.18 1aovA1 MET 314 HB2 -0.07 -0.00 0.06 -0.04 2.15 2.10 1aovA1 MET 314 HB3 -0.12 0.09 -0.05 -0.04 2.03 1.90 1aovA1 MET 314 HG2 -0.10 0.02 -0.12 -0.04 2.63 2.39 1aovA1 MET 314 HG3 -0.03 -0.03 -0.33 -0.04 2.56 2.13 1aovA1 MET 314 HE3 0.26 0.03 -0.12 -0.04 2.10 2.23 1aovA1 ASP 315 H -0.00 0.10 0.20 -0.55 8.40 8.15 1aovA1 ASP 315 HA -0.01 0.26 0.67 -0.75 4.63 4.79 1aovA1 ASP 315 HB2 -0.03 0.02 0.11 -0.04 2.71 2.77 1aovA1 ASP 315 HB3 -0.03 0.15 -0.16 -0.04 2.70 2.61 1aovA1 SER 316 H 0.02 0.29 0.11 -0.55 8.46 8.33 1aovA1 SER 316 HA 0.16 0.05 0.34 -0.75 4.49 4.28 1aovA1 SER 316 HB2 0.06 0.06 0.11 -0.04 3.95 4.13 1aovA1 SER 316 HB3 0.05 0.18 0.18 -0.04 3.93 4.30 1aovA1 GLN 317 H -0.09 0.10 -0.18 -0.55 8.47 7.76 1aovA1 GLN 317 HA -0.51 0.08 0.15 -0.75 4.36 3.33 1aovA1 GLN 317 HB2 -0.47 0.03 0.05 -0.04 2.15 1.72 1aovA1 GLN 317 HB3 -0.21 -0.07 -0.01 -0.04 2.02 1.68 1aovA1 GLN 317 HG2 -0.27 -0.00 -0.27 -0.04 2.40 1.82 1aovA1 GLN 317 HG3 -0.80 0.05 -0.03 -0.04 2.39 1.57 1aovA1 GLN 317 HE21 -0.10 0.02 -0.04 -0.04 6.97 6.81 1aovA1 GLN 317 HE22 -0.16 -0.07 -0.04 -0.04 7.69 7.38 1aovA1 LEU 318 H -0.03 0.29 -0.12 -0.55 8.37 7.96 1aovA1 LEU 318 HA -0.02 0.12 0.55 -0.75 4.35 4.25 1aovA1 LEU 318 HB2 0.02 -0.14 0.23 -0.04 1.64 1.72 1aovA1 LEU 318 HB3 0.04 0.03 0.02 -0.04 1.64 1.69 1aovA1 LEU 318 HG -0.06 -0.02 -0.03 -0.04 1.64 1.48 1aovA1 LEU 318 HD13 -0.03 -0.04 0.03 -0.04 0.93 0.85 1aovA1 LEU 318 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.79 1aovA1 TYR 319 H 0.19 0.47 0.02 -0.55 8.29 8.41 1aovA1 TYR 319 HA 0.07 0.03 0.26 -0.75 4.56 4.17 1aovA1 TYR 319 HB2 0.07 -0.05 -0.04 -0.04 3.06 2.99 1aovA1 TYR 319 HB3 0.06 0.09 0.12 -0.04 2.98 3.21 1aovA1 TYR 319 HD2 0.11 -0.03 -0.05 -0.04 7.15 7.13 1aovA1 TYR 319 HE2 0.09 -0.01 -0.11 -0.04 6.85 6.77 1aovA1 LEU 320 H 0.11 0.59 0.03 -0.55 8.37 8.56 1aovA1 LEU 320 HA -0.14 0.00 0.53 -0.75 4.35 3.98 1aovA1 LEU 320 HB2 0.18 0.12 -0.05 -0.04 1.64 1.85 1aovA1 LEU 320 HB3 0.20 -0.13 0.03 -0.04 1.64 1.70 1aovA1 LEU 320 HG 0.12 0.05 0.03 -0.04 1.64 1.80 1aovA1 LEU 320 HD13 0.22 -0.03 -0.05 -0.04 0.93 1.02 1aovA1 LEU 320 HD23 0.08 -0.01 0.04 -0.04 0.89 0.97 1aovA1 GLY 321 H 0.05 0.14 -0.82 -0.55 8.43 7.26 1aovA1 GLY 321 HA2 0.06 0.15 0.34 -0.51 4.01 4.04 1aovA1 GLY 321 HA3 0.05 0.00 0.39 -0.51 4.01 3.94 1aovA1 PHE 322 H 0.22 0.12 0.20 -0.55 8.34 8.33 1aovA1 PHE 322 HA 0.08 0.15 0.33 -0.75 4.62 4.42 1aovA1 PHE 322 HB2 0.00 0.19 0.19 -0.04 3.15 3.50 1aovA1 PHE 322 HB3 0.02 -0.19 0.28 -0.04 3.06 3.12 1aovA1 PHE 322 HD2 0.05 -0.02 0.02 -0.04 7.28 7.28 1aovA1 PHE 322 HE2 0.04 0.01 -0.02 -0.04 7.38 7.37 1aovA1 PHE 322 HZ 0.02 0.07 -0.00 -0.04 7.32 7.37 1aovA1 GLU 323 H 0.14 0.12 0.13 -0.55 8.60 8.44 1aovA1 GLU 323 HA -0.21 0.10 0.48 -0.75 4.29 3.90 1aovA1 GLU 323 HB2 0.05 -0.03 0.13 -0.04 2.09 2.20 1aovA1 GLU 323 HB3 0.02 0.06 0.20 -0.04 1.99 2.23 1aovA1 GLU 323 HG2 0.12 -0.03 0.16 -0.04 2.34 2.55 1aovA1 GLU 323 HG3 0.07 0.03 0.09 -0.04 2.34 2.50 1aovA1 TYR 324 H 0.14 0.23 -0.18 -0.55 8.29 7.93 1aovA1 TYR 324 HA -0.06 -0.05 0.17 -0.75 4.56 3.88 1aovA1 TYR 324 HB2 -0.06 0.03 0.15 -0.04 3.06 3.14 1aovA1 TYR 324 HB3 0.00 0.22 0.10 -0.04 2.98 3.27 1aovA1 TYR 324 HD2 -0.07 0.07 0.04 -0.04 7.15 7.15 1aovA1 TYR 324 HE2 -0.07 -0.10 -0.06 -0.04 6.85 6.58 1aovA1 TYR 325 H 0.22 0.40 -0.23 -0.55 8.29 8.13 1aovA1 TYR 325 HA 0.04 -0.09 0.24 -0.75 4.56 3.99 1aovA1 TYR 325 HB2 0.11 0.25 0.14 -0.04 3.06 3.51 1aovA1 TYR 325 HB3 0.11 0.09 0.21 -0.04 2.98 3.35 1aovA1 TYR 325 HD2 0.15 0.01 -0.09 -0.04 7.15 7.19 1aovA1 TYR 325 HE2 -0.12 -0.01 -0.05 -0.04 6.85 6.64 1aovA1 SER 326 H 0.02 0.67 -0.03 -0.55 8.46 8.57 1aovA1 SER 326 HA 0.08 0.00 0.53 -0.75 4.49 4.34 1aovA1 SER 326 HB2 0.11 0.01 -0.02 -0.04 3.95 4.01 1aovA1 SER 326 HB3 0.06 0.01 0.07 -0.04 3.93 4.02 1aovA1 ALA 327 H -0.08 0.52 -0.12 -0.55 8.40 8.17 1aovA1 ALA 327 HA -0.21 -0.00 0.33 -0.75 4.34 3.70 1aovA1 ALA 327 HB3 -0.04 0.07 0.07 -0.04 1.41 1.47 1aovA1 ILE 328 H -0.25 0.66 -0.14 -0.55 8.25 7.97 1aovA1 ILE 328 HA -0.32 -0.10 0.27 -0.75 4.18 3.28 1aovA1 ILE 328 HB -0.76 0.21 0.13 -0.04 1.89 1.43 1aovA1 ILE 328 HG12 -0.50 -0.15 -0.05 -0.04 1.49 0.75 1aovA1 ILE 328 HG13 -0.64 0.35 0.01 -0.04 1.21 0.89 1aovA1 ILE 328 HG23 -1.17 -0.03 -0.03 -0.04 0.93 -0.35 1aovA1 ILE 328 HD13 -1.33 -0.04 -0.08 -0.04 0.88 -0.60 1aovA1 GLN 329 H -0.16 0.51 -0.02 -0.55 8.47 8.25 1aovA1 GLN 329 HA 0.02 -0.07 0.37 -0.75 4.36 3.93 1aovA1 GLN 329 HB2 0.26 0.22 0.25 -0.04 2.15 2.84 1aovA1 GLN 329 HB3 0.17 -0.02 -0.01 -0.04 2.02 2.12 1aovA1 GLN 329 HG2 -0.18 0.10 0.03 -0.04 2.40 2.31 1aovA1 GLN 329 HG3 0.09 -0.00 0.03 -0.04 2.39 2.46 1aovA1 GLN 329 HE21 0.06 -0.05 -0.01 -0.04 6.97 6.93 1aovA1 GLN 329 HE22 0.10 0.04 -0.01 -0.04 7.69 7.77 1aovA1 SER 330 H -0.14 0.54 -0.20 -0.55 8.46 8.11 1aovA1 SER 330 HA 0.17 0.12 0.23 -0.75 4.49 4.25 1aovA1 SER 330 HB2 -0.24 -0.10 0.26 -0.04 3.95 3.83 1aovA1 SER 330 HB3 -0.20 -0.09 0.15 -0.04 3.93 3.75 1aovA1 LEU 331 H -0.09 0.26 0.05 -0.55 8.37 8.05 1aovA1 LEU 331 HA 0.18 0.15 0.65 -0.75 4.35 4.57 1aovA1 LEU 331 HB2 -0.08 -0.10 0.01 -0.04 1.64 1.43 1aovA1 LEU 331 HB3 -0.25 -0.04 0.02 -0.04 1.64 1.32 1aovA1 LEU 331 HG -0.12 0.16 0.07 -0.04 1.64 1.70 1aovA1 LEU 331 HD13 -0.00 -0.01 -0.19 -0.04 0.93 0.69 1aovA1 LEU 331 HD23 -0.05 -0.05 -0.07 -0.04 0.89 0.67 1aovA1 ARG 332 H -0.03 0.36 -0.03 -0.55 8.46 8.21 1aovA1 ARG 332 HA 0.03 -0.05 0.59 -0.75 4.34 4.16 1aovA1 ARG 332 HB2 -0.18 -0.17 0.12 -0.04 1.90 1.64 1aovA1 ARG 332 HB3 -0.18 0.36 0.05 -0.04 1.80 1.99 1aovA1 ARG 332 HG2 -0.02 -0.07 0.09 -0.04 1.67 1.63 1aovA1 ARG 332 HG3 -0.25 -0.10 0.01 -0.04 1.67 1.28 1aovA1 ARG 332 HD2 0.17 -0.02 -0.12 -0.04 3.22 3.21 1aovA1 ARG 332 HD3 0.08 0.12 -0.37 -0.04 3.22 3.01 1aovA1 LYS 333 H 0.09 0.50 -0.20 -0.55 8.42 8.26 1aovA1 LYS 333 HA 0.08 0.08 0.69 -0.75 4.32 4.42 1aovA1 LYS 333 HB2 0.08 0.26 0.23 -0.04 1.87 2.40 1aovA1 LYS 333 HB3 0.06 -0.24 0.24 -0.04 1.79 1.81 1aovA1 LYS 333 HG2 0.08 -0.01 0.12 -0.04 1.46 1.60 1aovA1 LYS 333 HG3 0.12 -0.03 -0.18 -0.04 1.46 1.32 1aovA1 LYS 333 HD2 0.08 0.02 0.02 -0.04 1.69 1.77 1aovA1 LYS 333 HD3 0.05 -0.05 0.04 -0.04 1.68 1.69 1aovA1 LYS 333 HE2 0.06 -0.02 0.00 -0.04 2.99 2.99 1aovA1 LYS 333 HE3 0.13 0.00 -0.04 -0.04 2.99 3.05 1aovA1 ASP 334 H 0.03 0.03 0.10 -0.55 8.40 8.01 1aovA1 ASP 334 HA -0.15 -0.13 0.60 -0.75 4.63 4.19 1aovA1 ASP 334 HB2 -0.04 -0.01 0.13 -0.04 2.71 2.75 1aovA1 ASP 334 HB3 -0.04 0.06 -0.08 -0.04 2.70 2.60 1aovA1 GLN 335 H -0.57 -0.13 0.21 -0.55 8.47 7.43 1aovA1 GLN 335 HA -1.42 0.16 0.38 -0.75 4.36 2.72 1aovA1 GLN 335 HB2 -0.66 -0.35 0.29 -0.04 2.15 1.39 1aovA1 GLN 335 HB3 -0.73 0.01 -0.33 -0.04 2.02 0.93 1aovA1 GLN 335 HG2 -3.39 0.10 -0.09 -0.04 2.40 -1.02 1aovA1 GLN 335 HG3 -0.88 -0.10 -0.05 -0.04 2.39 1.32 1aovA1 GLN 335 HE21 -0.26 0.09 -0.04 -0.04 6.97 6.72 1aovA1 GLN 335 HE22 -1.87 0.04 -0.14 -0.04 7.69 5.68 1aovA1 LEU 336 H 0.16 0.22 0.19 -0.55 8.37 8.39 1aovA1 LEU 336 HA -0.01 0.03 0.90 -0.75 4.35 4.51 1aovA1 LEU 336 HB2 0.23 0.03 0.16 -0.04 1.64 2.03 1aovA1 LEU 336 HB3 0.02 -0.05 0.00 -0.04 1.64 1.57 1aovA1 LEU 336 HG 0.03 0.15 -0.56 -0.04 1.64 1.22 1aovA1 LEU 336 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.91 1aovA1 LEU 336 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 1aovA1 THR 337 H 0.03 0.06 -0.13 -0.55 8.28 7.69 1aovA1 THR 337 HA 0.10 0.31 0.77 -0.75 4.39 4.81 1aovA1 THR 337 HB 0.09 0.12 0.11 -0.04 4.32 4.60 1aovA1 THR 337 HG23 0.19 -0.09 -0.09 -0.04 1.22 1.19 1aovA1 VAL 338 H 0.02 0.10 -0.13 -0.55 8.24 7.69 1aovA1 VAL 338 HA 0.03 0.19 0.28 -0.75 4.13 3.87 1aovA1 VAL 338 HB 0.01 -0.04 0.19 -0.04 2.12 2.24 1aovA1 VAL 338 HG13 0.02 0.01 0.11 -0.04 0.97 1.07 1aovA1 VAL 338 HG23 0.02 0.01 -0.18 -0.04 0.95 0.76 1aovA1 GLY 339 H 0.03 0.38 -0.10 -0.55 8.43 8.20 1aovA1 GLY 339 HA2 0.01 0.05 0.65 -0.51 4.01 4.22 1aovA1 GLY 339 HA3 -0.00 -0.00 0.31 -0.51 4.01 3.81 1aovA1 PRO 340 HA 0.04 0.13 0.48 -0.51 4.44 4.58 1aovA1 PRO 340 HB2 0.03 -0.04 0.06 -0.04 2.28 2.28 1aovA1 PRO 340 HB3 0.04 0.03 0.17 -0.04 2.02 2.22 1aovA1 PRO 340 HG2 0.02 -0.09 0.11 -0.04 2.03 2.02 1aovA1 PRO 340 HG3 0.02 0.08 0.14 -0.04 2.03 2.23 1aovA1 PRO 340 HD2 0.02 -0.02 0.09 -0.04 3.68 3.73 1aovA1 PRO 340 HD3 0.03 0.50 0.22 -0.04 3.65 4.35 1aovA1 ARG 341 H 0.01 0.10 -0.09 -0.55 8.46 7.93 1aovA1 ARG 341 HA 0.01 0.25 0.76 -0.75 4.34 4.60 1aovA1 ARG 341 HB2 0.01 -0.00 0.15 -0.04 1.90 2.01 1aovA1 ARG 341 HB3 0.01 0.04 -0.13 -0.04 1.80 1.68 1aovA1 ARG 341 HG2 0.01 0.02 -0.03 -0.04 1.67 1.64 1aovA1 ARG 341 HG3 0.01 -0.02 -0.08 -0.04 1.67 1.54 1aovA1 ARG 341 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 1aovA1 ARG 341 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1aovA1 GLU 342 H 0.00 0.23 -0.31 -0.55 8.60 7.97 1aovA1 GLU 342 HA 0.00 -0.06 0.10 -0.75 4.29 3.58 1aovA1 GLU 342 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 1aovA1 GLU 342 HB3 -0.01 0.02 0.09 -0.04 1.99 2.06 1aovA1 GLU 342 HG2 -0.01 0.00 -0.14 -0.04 2.34 2.16 1aovA1 GLU 342 HG3 -0.01 0.02 -0.05 -0.04 2.34 2.26 1aovA1 ASN 343 H 0.00 -0.04 -0.23 -0.55 8.53 7.72 1aovA1 ASN 343 HA 0.00 0.06 0.27 -0.75 4.76 4.34 1aovA1 ASN 343 HB2 0.01 0.01 0.21 -0.04 2.88 3.07 1aovA1 ASN 343 HB3 0.01 -0.02 0.10 -0.04 2.79 2.84 1aovA1 ASN 343 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1aovA1 ASN 343 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 1aovA1 LYS 344 H -0.01 0.27 -0.33 -0.55 8.42 7.81 1aovA1 LYS 344 HA -0.02 0.11 0.16 -0.75 4.32 3.82 1aovA1 LYS 344 HB2 -0.01 0.03 -0.03 -0.04 1.87 1.82 1aovA1 LYS 344 HB3 -0.02 0.01 0.16 -0.04 1.79 1.89 1aovA1 LYS 344 HG2 -0.02 0.07 0.29 -0.04 1.46 1.76 1aovA1 LYS 344 HG3 -0.01 0.12 0.33 -0.04 1.46 1.86 1aovA1 LYS 344 HD2 -0.01 -0.12 0.02 -0.04 1.69 1.54 1aovA1 LYS 344 HD3 -0.03 0.20 0.07 -0.04 1.68 1.88 1aovA1 LYS 344 HE2 -0.01 -0.05 -0.13 -0.04 2.99 2.76 1aovA1 LYS 344 HE3 -0.01 -0.11 -0.00 -0.04 2.99 2.83 1aovA1 ILE 345 HA -0.02 -0.08 0.57 -0.75 4.18 3.89 1aovA1 ILE 345 HB -0.01 -0.01 0.10 -0.04 1.89 1.94 1aovA1 ILE 345 HG12 0.01 0.08 -0.29 -0.04 1.49 1.24 1aovA1 ILE 345 HG13 0.05 -0.09 -0.09 -0.04 1.21 1.04 1aovA1 ILE 345 HG23 0.12 -0.05 -0.18 -0.04 0.93 0.77 1aovA1 ILE 345 HD13 -0.00 0.01 0.01 -0.04 0.88 0.85 1aovA1 GLN 346 H -0.04 0.13 0.01 -0.55 8.47 8.02 1aovA1 GLN 346 HA -0.01 0.16 0.50 -0.75 4.36 4.25 1aovA1 GLN 346 HB2 -0.06 -0.18 0.08 -0.04 2.15 1.94 1aovA1 GLN 346 HB3 -0.04 0.01 -0.04 -0.04 2.02 1.91 1aovA1 GLN 346 HG2 -0.04 0.05 -0.20 -0.04 2.40 2.16 1aovA1 GLN 346 HG3 -0.04 0.10 -0.11 -0.04 2.39 2.30 1aovA1 GLN 346 HE21 -0.03 -0.01 -0.18 -0.04 6.97 6.71 1aovA1 GLN 346 HE22 -0.03 0.06 -0.31 -0.04 7.69 7.37 1aovA1 TRP 347 H 0.12 0.81 0.34 -0.55 7.97 8.69 1aovA1 TRP 347 HA -0.07 0.08 0.64 -0.75 4.62 4.52 1aovA1 TRP 347 HB2 -0.24 0.08 0.03 -0.04 3.23 3.06 1aovA1 TRP 347 HB3 -0.07 -0.06 0.05 -0.04 3.23 3.12 1aovA1 TRP 347 HD1 0.05 -0.07 -0.30 -0.04 7.22 6.86 1aovA1 TRP 347 HE1 -0.06 -0.11 -0.05 -0.04 10.20 9.94 1aovA1 TRP 347 HE3 -0.11 0.08 -0.12 -0.04 7.59 7.40 1aovA1 TRP 347 HZ2 -0.12 -0.13 -0.13 -0.04 7.44 7.02 1aovA1 TRP 347 HZ3 0.15 0.04 -0.15 -0.04 7.13 7.13 1aovA1 TRP 347 HH2 0.30 -0.02 -0.21 -0.04 7.19 7.22 1aovA1 CYS 348 H -0.68 0.62 0.30 -0.55 8.50 8.19 1aovA1 CYS 348 HA -0.05 0.19 1.16 -0.75 4.58 5.12 1aovA1 CYS 348 HB2 -0.19 0.02 -0.17 -0.04 2.97 2.59 1aovA1 CYS 348 HB3 -0.24 -0.04 -0.02 -0.04 2.97 2.63 1aovA1 ALA 349 H 0.03 0.80 0.23 -0.55 8.40 8.91 1aovA1 ALA 349 HA 0.10 0.11 0.50 -0.75 4.34 4.29 1aovA1 ALA 349 HB3 0.13 0.02 -0.13 -0.04 1.41 1.38 1aovA1 VAL 350 H 0.04 0.21 0.11 -0.55 8.24 8.06 1aovA1 VAL 350 HA -0.01 0.05 0.52 -0.75 4.13 3.92 1aovA1 VAL 350 HB 0.01 0.02 0.09 -0.04 2.12 2.20 1aovA1 VAL 350 HG13 -0.02 -0.03 -0.33 -0.04 0.97 0.55 1aovA1 VAL 350 HG23 -0.07 0.06 -0.29 -0.04 0.95 0.61 1aovA1 GLY 351 H 0.00 0.63 0.20 -0.55 8.43 8.72 1aovA1 GLY 351 HA2 0.01 0.05 0.46 -0.51 4.01 4.02 1aovA1 GLY 351 HA3 0.02 0.09 0.35 -0.51 4.01 3.96 1aovA1 LYS 352 H 0.01 0.21 0.15 -0.55 8.42 8.24 1aovA1 LYS 352 HA 0.01 0.07 0.20 -0.75 4.32 3.86 1aovA1 LYS 352 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 1aovA1 LYS 352 HB3 0.01 0.06 -0.04 -0.04 1.79 1.78 1aovA1 LYS 352 HG2 0.00 0.00 0.07 -0.04 1.46 1.50 1aovA1 LYS 352 HG3 0.00 0.07 0.03 -0.04 1.46 1.52 1aovA1 LYS 352 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 1aovA1 LYS 352 HD3 0.00 0.06 0.01 -0.04 1.68 1.71 1aovA1 LYS 352 HE2 0.01 -0.09 0.02 -0.04 2.99 2.88 1aovA1 LYS 352 HE3 0.00 0.06 -0.03 -0.04 2.99 2.98 1aovA1 ASP 353 H 0.02 0.06 -0.31 -0.55 8.40 7.62 1aovA1 ASP 353 HA 0.02 0.09 0.40 -0.75 4.63 4.39 1aovA1 ASP 353 HB2 0.03 -0.03 0.09 -0.04 2.71 2.75 1aovA1 ASP 353 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 1aovA1 GLU 354 H 0.04 0.35 0.01 -0.55 8.60 8.45 1aovA1 GLU 354 HA 0.07 -0.02 0.36 -0.75 4.29 3.94 1aovA1 GLU 354 HB2 0.05 0.37 0.02 -0.04 2.09 2.49 1aovA1 GLU 354 HB3 0.10 -0.08 -0.12 -0.04 1.99 1.85 1aovA1 GLU 354 HG2 0.07 -0.13 0.12 -0.04 2.34 2.35 1aovA1 GLU 354 HG3 0.05 0.16 0.20 -0.04 2.34 2.71 1aovA1 LYS 355 H 0.04 0.30 -0.50 -0.55 8.42 7.72 1aovA1 LYS 355 HA 0.07 0.06 0.25 -0.75 4.32 3.94 1aovA1 LYS 355 HB2 0.03 -0.10 -0.14 -0.04 1.87 1.62 1aovA1 LYS 355 HB3 0.02 0.22 0.12 -0.04 1.79 2.11 1aovA1 LYS 355 HG2 0.01 -0.02 -0.10 -0.04 1.46 1.31 1aovA1 LYS 355 HG3 0.02 0.03 -0.15 -0.04 1.46 1.32 1aovA1 LYS 355 HD2 0.04 -0.04 -0.12 -0.04 1.69 1.53 1aovA1 LYS 355 HD3 0.04 -0.03 -0.27 -0.04 1.68 1.38 1aovA1 LYS 355 HE2 0.02 0.14 -0.37 -0.04 2.99 2.74 1aovA1 LYS 355 HE3 0.01 -0.05 -0.17 -0.04 2.99 2.73 1aovA1 SER 356 H 0.03 0.58 -0.02 -0.55 8.46 8.50 1aovA1 SER 356 HA 0.01 -0.00 0.24 -0.75 4.49 3.98 1aovA1 SER 356 HB2 0.03 0.12 0.19 -0.04 3.95 4.25 1aovA1 SER 356 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 1aovA1 LYS 357 H 0.05 0.39 -0.28 -0.55 8.42 8.03 1aovA1 LYS 357 HA 0.06 0.05 0.32 -0.75 4.32 3.99 1aovA1 LYS 357 HB2 0.08 -0.09 0.05 -0.04 1.87 1.87 1aovA1 LYS 357 HB3 0.10 0.06 0.04 -0.04 1.79 1.95 1aovA1 LYS 357 HG2 0.21 -0.00 -0.18 -0.04 1.46 1.45 1aovA1 LYS 357 HG3 0.24 0.02 0.02 -0.04 1.46 1.70 1aovA1 LYS 357 HD2 0.08 -0.09 -0.04 -0.04 1.69 1.59 1aovA1 LYS 357 HD3 0.07 -0.15 -0.19 -0.04 1.68 1.37 1aovA1 LYS 357 HE2 0.00 -0.08 -0.11 -0.04 2.99 2.76 1aovA1 LYS 357 HE3 -0.05 0.16 -0.12 -0.04 2.99 2.94 1aovA1 CYS 358 H 0.10 0.62 -0.03 -0.55 8.50 8.64 1aovA1 CYS 358 HA 0.30 -0.01 0.32 -0.75 4.58 4.44 1aovA1 CYS 358 HB2 0.20 -0.03 0.06 -0.04 2.97 3.15 1aovA1 CYS 358 HB3 0.11 0.05 0.11 -0.04 2.97 3.20 1aovA1 ASP 359 H 0.02 0.67 -0.23 -0.55 8.40 8.31 1aovA1 ASP 359 HA -0.02 -0.04 0.23 -0.75 4.63 4.05 1aovA1 ASP 359 HB2 -0.03 0.24 0.08 -0.04 2.71 2.97 1aovA1 ASP 359 HB3 -0.03 -0.05 -0.01 -0.04 2.70 2.57 1aovA1 ARG 360 H -0.12 0.46 -0.16 -0.55 8.46 8.10 1aovA1 ARG 360 HA -0.26 -0.02 0.51 -0.75 4.34 3.81 1aovA1 ARG 360 HB2 -0.22 0.03 0.18 -0.04 1.90 1.84 1aovA1 ARG 360 HB3 -1.17 0.04 -0.02 -0.04 1.80 0.62 1aovA1 ARG 360 HG2 -0.16 -0.05 0.04 -0.04 1.67 1.46 1aovA1 ARG 360 HG3 -0.09 -0.01 0.00 -0.04 1.67 1.53 1aovA1 ARG 360 HD2 -0.10 0.10 -0.07 -0.04 3.22 3.11 1aovA1 ARG 360 HD3 -0.69 -0.04 -0.11 -0.04 3.22 2.34 1aovA1 TRP 361 H -0.23 0.51 -0.15 -0.55 7.97 7.55 1aovA1 TRP 361 HA -0.78 -0.04 0.20 -0.75 4.62 3.24 1aovA1 TRP 361 HB2 -0.12 0.02 0.11 -0.04 3.23 3.20 1aovA1 TRP 361 HB3 -0.14 0.10 0.14 -0.04 3.23 3.28 1aovA1 TRP 361 HD1 -0.13 -0.01 0.01 -0.04 7.22 7.05 1aovA1 TRP 361 HE1 0.11 -0.02 -0.07 -0.04 10.20 10.19 1aovA1 TRP 361 HE3 -0.26 -0.02 -0.08 -0.04 7.59 7.19 1aovA1 TRP 361 HZ2 -0.02 -0.02 -0.11 -0.04 7.44 7.24 1aovA1 TRP 361 HZ3 -1.47 -0.09 -0.09 -0.04 7.13 5.43 1aovA1 TRP 361 HH2 -0.34 -0.06 -0.12 -0.04 7.19 6.63 1aovA1 SER 362 H -0.01 0.67 -0.16 -0.55 8.46 8.41 1aovA1 SER 362 HA -0.11 0.24 0.29 -0.75 4.49 4.16 1aovA1 SER 362 HB2 -0.04 0.10 0.11 -0.04 3.95 4.07 1aovA1 SER 362 HB3 -0.06 -0.02 0.18 -0.04 3.93 3.98 1aovA1 VAL 363 H -0.10 0.47 -0.06 -0.55 8.24 8.00 1aovA1 VAL 363 HA -0.05 -0.04 0.33 -0.75 4.13 3.61 1aovA1 VAL 363 HB -0.15 0.23 0.27 -0.04 2.12 2.43 1aovA1 VAL 363 HG13 -0.06 -0.02 -0.01 -0.04 0.97 0.83 1aovA1 VAL 363 HG23 -0.06 -0.01 0.10 -0.04 0.95 0.94 1aovA1 VAL 364 H -0.20 0.55 0.03 -0.55 8.24 8.07 1aovA1 VAL 364 HA 0.01 -0.02 0.31 -0.75 4.13 3.68 1aovA1 VAL 364 HB -0.27 0.02 0.08 -0.04 2.12 1.91 1aovA1 VAL 364 HG13 -0.63 0.06 -0.10 -0.04 0.97 0.27 1aovA1 VAL 364 HG23 0.08 -0.03 0.04 -0.04 0.95 0.99 1aovA1 SER 365 H 0.01 0.60 -0.24 -0.55 8.46 8.29 1aovA1 SER 365 HA 0.29 0.07 0.67 -0.75 4.49 4.77 1aovA1 SER 365 HB2 0.13 -0.08 0.12 -0.04 3.95 4.09 1aovA1 SER 365 HB3 0.22 0.03 0.05 -0.04 3.93 4.18 1aovA1 ASN 366 H 0.03 0.58 -0.23 -0.55 8.53 8.36 1aovA1 ASN 366 HA 0.01 0.07 0.39 -0.75 4.76 4.48 1aovA1 ASN 366 HB2 0.04 0.14 0.20 -0.04 2.88 3.22 1aovA1 ASN 366 HB3 0.02 -0.07 0.21 -0.04 2.79 2.91 1aovA1 ASN 366 HD21 0.03 -0.06 0.01 -0.04 7.03 6.97 1aovA1 ASN 366 HD22 0.02 -0.02 0.05 -0.04 7.74 7.74 1aovA1 GLY 367 H -0.02 0.66 0.03 -0.55 8.43 8.55 1aovA1 GLY 367 HA2 -0.05 0.02 0.24 -0.51 4.01 3.71 1aovA1 GLY 367 HA3 -0.03 -0.01 0.21 -0.51 4.01 3.67 1aovA1 GLU 368 H -0.01 0.23 -0.52 -0.55 8.60 7.76 1aovA1 GLU 368 HA -0.02 0.09 0.48 -0.75 4.29 4.08 1aovA1 GLU 368 HB2 -0.00 -0.09 0.09 -0.04 2.09 2.05 1aovA1 GLU 368 HB3 -0.01 -0.07 0.02 -0.04 1.99 1.89 1aovA1 GLU 368 HG2 0.03 0.39 0.10 -0.04 2.34 2.82 1aovA1 GLU 368 HG3 0.04 -0.12 0.05 -0.04 2.34 2.27 1aovA1 VAL 369 H -0.20 0.07 -0.18 -0.55 8.24 7.38 1aovA1 VAL 369 HA -0.15 0.42 0.86 -0.75 4.13 4.51 1aovA1 VAL 369 HB -0.42 -0.05 -0.15 -0.04 2.12 1.46 1aovA1 VAL 369 HG13 -1.23 -0.04 -0.13 -0.04 0.97 -0.47 1aovA1 VAL 369 HG23 -0.44 -0.00 -0.04 -0.04 0.95 0.42 1aovA1 GLU 370 H -0.09 0.91 0.41 -0.55 8.60 9.29 1aovA1 GLU 370 HA -0.07 0.06 0.74 -0.75 4.29 4.27 1aovA1 GLU 370 HB2 -0.04 0.03 -0.03 -0.04 2.09 2.01 1aovA1 GLU 370 HB3 -0.03 -0.11 0.09 -0.04 1.99 1.90 1aovA1 GLU 370 HG2 -0.04 -0.04 -0.10 -0.04 2.34 2.12 1aovA1 GLU 370 HG3 -0.06 0.14 -0.42 -0.04 2.34 1.96 1aovA1 CYS 371 H -0.01 0.21 0.17 -0.55 8.50 8.32 1aovA1 CYS 371 HA 0.07 0.25 1.19 -0.75 4.58 5.33 1aovA1 CYS 371 HB2 0.06 -0.03 -0.14 -0.04 2.97 2.82 1aovA1 CYS 371 HB3 0.09 0.01 -0.16 -0.04 2.97 2.87 1aovA1 THR 372 H 0.04 0.73 0.44 -0.55 8.28 8.95 1aovA1 THR 372 HA -0.00 0.20 0.95 -0.75 4.39 4.78 1aovA1 THR 372 HB -0.04 -0.01 -0.04 -0.04 4.32 4.18 1aovA1 THR 372 HG23 -0.04 -0.00 -0.11 -0.04 1.22 1.03 1aovA1 ILE 373 H -0.01 0.38 0.23 -0.55 8.25 8.29 1aovA1 ILE 373 HA 0.01 0.16 0.81 -0.75 4.18 4.41 1aovA1 ILE 373 HB 0.02 0.03 -0.36 -0.04 1.89 1.54 1aovA1 ILE 373 HG12 0.00 -0.00 -0.15 -0.04 1.49 1.29 1aovA1 ILE 373 HG13 -0.00 0.03 -0.32 -0.04 1.21 0.88 1aovA1 ILE 373 HG23 -0.00 0.02 -0.03 -0.04 0.93 0.88 1aovA1 ILE 373 HD13 0.01 -0.07 -0.26 -0.04 0.88 0.52 1aovA1 LEU 374 H -0.01 0.34 0.29 -0.55 8.37 8.43 1aovA1 LEU 374 HA -0.03 0.21 0.68 -0.75 4.35 4.46 1aovA1 LEU 374 HB2 -0.05 0.24 0.00 -0.04 1.64 1.79 1aovA1 LEU 374 HB3 -0.05 -0.38 0.22 -0.04 1.64 1.39 1aovA1 LEU 374 HG -0.04 0.33 -0.29 -0.04 1.64 1.59 1aovA1 LEU 374 HD13 -0.08 -0.02 -0.28 -0.04 0.93 0.51 1aovA1 LEU 374 HD23 -0.04 -0.00 0.09 -0.04 0.89 0.89 1aovA1 ASP 375 H -0.03 0.19 0.20 -0.55 8.40 8.21 1aovA1 ASP 375 HA -0.01 0.14 1.02 -0.75 4.63 5.02 1aovA1 ASP 375 HB2 -0.02 0.02 0.06 -0.04 2.71 2.73 1aovA1 ASP 375 HB3 -0.01 0.04 0.20 -0.04 2.70 2.88 1aovA1 ASP 376 H -0.05 0.19 0.05 -0.55 8.40 8.05 1aovA1 ASP 376 HA -0.03 0.28 0.93 -0.75 4.63 5.05 1aovA1 ASP 376 HB2 -0.06 -0.27 -0.08 -0.04 2.71 2.26 1aovA1 ASP 376 HB3 -0.05 -0.14 0.07 -0.04 2.70 2.53 1aovA1 ASN 377 H -0.11 0.20 0.14 -0.55 8.53 8.22 1aovA1 ASN 377 HA -0.27 0.20 0.54 -0.75 4.76 4.46 1aovA1 ASN 377 HB2 -0.77 -0.05 0.15 -0.04 2.88 2.17 1aovA1 ASN 377 HB3 -1.06 0.08 0.07 -0.04 2.79 1.84 1aovA1 ASN 377 HD21 0.12 0.08 0.05 -0.04 7.03 7.25 1aovA1 ASN 377 HD22 0.06 -0.07 0.14 -0.04 7.74 7.83 1aovA1 LYS 378 H -0.16 0.06 0.01 -0.55 8.42 7.78 1aovA1 LYS 378 HA -0.11 0.08 0.25 -0.75 4.32 3.78 1aovA1 LYS 378 HB2 -0.01 -0.00 0.13 -0.04 1.87 1.94 1aovA1 LYS 378 HB3 -0.05 -0.08 0.06 -0.04 1.79 1.69 1aovA1 LYS 378 HG2 -0.01 0.07 -0.03 -0.04 1.46 1.45 1aovA1 LYS 378 HG3 -0.03 0.06 -0.06 -0.04 1.46 1.39 1aovA1 LYS 378 HD2 0.05 0.06 0.04 -0.04 1.69 1.79 1aovA1 LYS 378 HD3 0.02 -0.14 0.03 -0.04 1.68 1.55 1aovA1 LYS 378 HE2 0.05 0.04 0.01 -0.04 2.99 3.05 1aovA1 LYS 378 HE3 0.14 -0.03 0.03 -0.04 2.99 3.09 1aovA1 ASP 379 H -0.08 -0.04 -0.31 -0.55 8.40 7.42 1aovA1 ASP 379 HA -0.08 0.13 0.40 -0.75 4.63 4.33 1aovA1 ASP 379 HB2 -0.07 -0.14 0.07 -0.04 2.71 2.53 1aovA1 ASP 379 HB3 -0.07 0.10 -0.03 -0.04 2.70 2.67 1aovA1 CYS 380 H -0.13 0.37 -0.20 -0.55 8.50 7.99 1aovA1 CYS 380 HA -0.12 -0.02 0.04 -0.75 4.58 3.72 1aovA1 CYS 380 HB2 -0.19 0.04 0.06 -0.04 2.97 2.85 1aovA1 CYS 380 HB3 -0.19 0.04 -0.19 -0.04 2.97 2.58 1aovA1 ILE 381 H -0.18 0.41 -0.43 -0.55 8.25 7.50 1aovA1 ILE 381 HA -0.17 0.06 0.34 -0.75 4.18 3.65 1aovA1 ILE 381 HB -0.14 0.15 0.07 -0.04 1.89 1.93 1aovA1 ILE 381 HG12 -0.17 0.02 -0.08 -0.04 1.49 1.22 1aovA1 ILE 381 HG13 -0.25 0.03 -0.10 -0.04 1.21 0.85 1aovA1 ILE 381 HG23 -0.11 0.00 -0.19 -0.04 0.93 0.58 1aovA1 ILE 381 HD13 -0.16 -0.04 -0.11 -0.04 0.88 0.53 1aovA1 VAL 382 H -0.11 0.43 0.02 -0.55 8.24 8.03 1aovA1 VAL 382 HA -0.09 0.02 0.32 -0.75 4.13 3.63 1aovA1 VAL 382 HB -0.08 0.02 0.11 -0.04 2.12 2.13 1aovA1 VAL 382 HG13 -0.07 0.00 -0.04 -0.04 0.97 0.83 1aovA1 VAL 382 HG23 -0.07 0.07 0.08 -0.04 0.95 0.99 1aovA1 LYS 383 H -0.11 0.30 -0.33 -0.55 8.42 7.74 1aovA1 LYS 383 HA -0.09 0.03 0.23 -0.75 4.32 3.73 1aovA1 LYS 383 HB2 -0.11 0.10 -0.10 -0.04 1.87 1.71 1aovA1 LYS 383 HB3 -0.10 -0.02 -0.23 -0.04 1.79 1.41 1aovA1 LYS 383 HG2 -0.07 -0.01 -0.12 -0.04 1.46 1.23 1aovA1 LYS 383 HG3 -0.08 -0.08 -0.19 -0.04 1.46 1.07 1aovA1 LYS 383 HD2 -0.07 0.02 -0.21 -0.04 1.69 1.39 1aovA1 LYS 383 HD3 -0.06 0.04 -0.12 -0.04 1.68 1.50 1aovA1 LYS 383 HE2 -0.05 -0.01 -0.07 -0.04 2.99 2.82 1aovA1 LYS 383 HE3 -0.04 0.05 -0.04 -0.04 2.99 2.92 1aovA1 ILE 384 H -0.14 0.42 -0.51 -0.55 8.25 7.47 1aovA1 ILE 384 HA -0.17 0.29 0.55 -0.75 4.18 4.09 1aovA1 ILE 384 HB -0.16 0.11 0.18 -0.04 1.89 1.98 1aovA1 ILE 384 HG12 -0.21 -0.07 -0.54 -0.04 1.49 0.63 1aovA1 ILE 384 HG13 -0.20 0.30 -0.17 -0.04 1.21 1.11 1aovA1 ILE 384 HG23 -0.17 0.02 -0.15 -0.04 0.93 0.59 1aovA1 ILE 384 HD13 -0.26 -0.02 -0.29 -0.04 0.88 0.27 1aovA1 THR 385 H -0.13 0.58 0.14 -0.55 8.28 8.31 1aovA1 THR 385 HA -0.16 0.05 0.39 -0.75 4.39 3.91 1aovA1 THR 385 HB -0.08 -0.02 0.03 -0.04 4.32 4.21 1aovA1 THR 385 HG23 -0.09 -0.00 0.03 -0.04 1.22 1.12 1aovA1 LYS 386 H -0.13 0.42 -0.47 -0.55 8.42 7.68 1aovA1 LYS 386 HA -0.10 0.12 0.56 -0.75 4.32 4.15 1aovA1 LYS 386 HB2 -0.10 -0.04 -0.05 -0.04 1.87 1.64 1aovA1 LYS 386 HB3 -0.09 -0.04 0.04 -0.04 1.79 1.66 1aovA1 LYS 386 HG2 -0.12 -0.01 -0.15 -0.04 1.46 1.14 1aovA1 LYS 386 HG3 -0.10 0.11 -0.08 -0.04 1.46 1.36 1aovA1 LYS 386 HD2 -0.08 -0.06 -0.20 -0.04 1.69 1.31 1aovA1 LYS 386 HD3 -0.10 0.01 -0.09 -0.04 1.68 1.46 1aovA1 LYS 386 HE2 -0.12 -0.05 -0.12 -0.04 2.99 2.66 1aovA1 LYS 386 HE3 -0.08 -0.02 -0.08 -0.04 2.99 2.77 1aovA1 GLY 387 H -0.21 0.47 -0.35 -0.55 8.43 7.79 1aovA1 GLY 387 HA2 -0.21 0.09 0.38 -0.51 4.01 3.76 1aovA1 GLY 387 HA3 -0.18 0.01 0.29 -0.51 4.01 3.62 1aovA1 GLU 388 H -0.10 0.32 -0.13 -0.55 8.60 8.14 1aovA1 GLU 388 HA -0.04 0.14 0.74 -0.75 4.29 4.38 1aovA1 GLU 388 HB2 -0.07 -0.07 0.03 -0.04 2.09 1.94 1aovA1 GLU 388 HB3 -0.05 -0.08 0.04 -0.04 1.99 1.85 1aovA1 GLU 388 HG2 -0.02 0.02 -0.04 -0.04 2.34 2.27 1aovA1 GLU 388 HG3 -0.04 0.14 -0.16 -0.04 2.34 2.23 1aovA1 ALA 389 H -0.12 0.62 0.07 -0.55 8.40 8.43 1aovA1 ALA 389 HA -0.10 0.14 0.64 -0.75 4.34 4.27 1aovA1 ALA 389 HB3 -0.15 -0.04 -0.35 -0.04 1.41 0.83 1aovA1 ASP 390 H -0.16 0.59 0.21 -0.55 8.40 8.49 1aovA1 ASP 390 HA -0.15 0.22 1.11 -0.75 4.63 5.05 1aovA1 ASP 390 HB2 -0.10 0.14 0.24 -0.04 2.71 2.95 1aovA1 ASP 390 HB3 -0.09 -0.05 0.05 -0.04 2.70 2.56 1aovA1 ALA 391 H -0.39 0.32 0.32 -0.55 8.40 8.11 1aovA1 ALA 391 HA -0.35 0.41 1.02 -0.75 4.34 4.67 1aovA1 ALA 391 HB3 -0.43 -0.02 -0.12 -0.04 1.41 0.80 1aovA1 ILE 392 H -0.45 0.52 0.28 -0.55 8.25 8.05 1aovA1 ILE 392 HA -1.06 0.07 0.48 -0.75 4.18 2.92 1aovA1 ILE 392 HB -0.39 0.07 -0.08 -0.04 1.89 1.45 1aovA1 ILE 392 HG12 -0.11 0.15 -0.12 -0.04 1.49 1.37 1aovA1 ILE 392 HG13 -0.20 0.12 0.16 -0.04 1.21 1.26 1aovA1 ILE 392 HG23 -0.22 -0.01 -0.23 -0.04 0.93 0.42 1aovA1 ILE 392 HD13 -0.17 -0.06 -0.05 -0.04 0.88 0.56 1aovA1 SER 393 H 0.17 0.15 0.05 -0.55 8.46 8.28 1aovA1 SER 393 HA 0.18 0.14 0.59 -0.75 4.49 4.65 1aovA1 SER 393 HB2 0.23 -0.02 -0.03 -0.04 3.95 4.09 1aovA1 SER 393 HB3 0.13 0.05 0.02 -0.04 3.93 4.09 1aovA1 LEU 394 H 0.08 0.84 0.44 -0.55 8.37 9.18 1aovA1 LEU 394 HA 0.05 0.15 0.95 -0.75 4.35 4.75 1aovA1 LEU 394 HB2 0.04 0.11 -0.00 -0.04 1.64 1.75 1aovA1 LEU 394 HB3 0.16 -0.06 -0.12 -0.04 1.64 1.57 1aovA1 LEU 394 HG -0.09 0.10 -0.27 -0.04 1.64 1.33 1aovA1 LEU 394 HD13 -0.00 -0.04 -0.30 -0.04 0.93 0.55 1aovA1 LEU 394 HD23 -0.20 0.02 -0.04 -0.04 0.89 0.63 1aovA1 ASP 395 H 0.20 0.08 0.14 -0.55 8.40 8.28 1aovA1 ASP 395 HA 0.09 0.16 0.69 -0.75 4.63 4.82 1aovA1 ASP 395 HB2 -0.15 0.10 0.11 -0.04 2.71 2.73 1aovA1 ASP 395 HB3 0.13 -0.01 0.19 -0.04 2.70 2.97 1aovA1 GLY 396 H 0.28 0.27 0.13 -0.55 8.43 8.56 1aovA1 GLY 396 HA2 0.29 0.18 0.32 -0.51 4.01 4.28 1aovA1 GLY 396 HA3 0.32 0.12 0.30 -0.51 4.01 4.24 1aovA1 GLY 397 H 0.07 0.02 -0.26 -0.55 8.43 7.71 1aovA1 GLY 397 HA2 -0.10 0.14 0.47 -0.51 4.01 4.01 1aovA1 GLY 397 HA3 -0.16 -0.00 0.25 -0.51 4.01 3.59 1aovA1 PHE 398 H -0.17 -0.01 -0.09 -0.55 8.34 7.52 1aovA1 PHE 398 HA 0.02 -0.03 0.30 -0.75 4.62 4.15 1aovA1 PHE 398 HB2 0.01 -0.01 0.19 -0.04 3.15 3.30 1aovA1 PHE 398 HB3 -0.02 0.06 -0.02 -0.04 3.06 3.04 1aovA1 PHE 398 HD2 -0.01 -0.03 0.07 -0.04 7.28 7.27 1aovA1 PHE 398 HE2 -0.01 0.02 0.01 -0.04 7.38 7.37 1aovA1 PHE 398 HZ -0.01 -0.01 0.04 -0.04 7.32 7.30 1aovA1 VAL 399 H 0.20 0.64 -0.49 -0.55 8.24 8.04 1aovA1 VAL 399 HA 0.07 -0.00 0.20 -0.75 4.13 3.64 1aovA1 VAL 399 HB 0.21 0.25 -0.08 -0.04 2.12 2.46 1aovA1 VAL 399 HG13 0.29 0.00 -0.30 -0.04 0.97 0.92 1aovA1 VAL 399 HG23 0.19 0.03 -0.37 -0.04 0.95 0.75 1aovA1 TYR 400 H 0.20 0.54 -0.12 -0.55 8.29 8.36 1aovA1 TYR 400 HA 0.24 0.01 0.37 -0.75 4.56 4.42 1aovA1 TYR 400 HB2 -0.02 0.01 0.09 -0.04 3.06 3.10 1aovA1 TYR 400 HB3 -0.04 0.12 0.18 -0.04 2.98 3.20 1aovA1 TYR 400 HD2 0.07 -0.06 -0.09 -0.04 7.15 7.04 1aovA1 TYR 400 HE2 -0.16 0.02 -0.10 -0.04 6.85 6.56 1aovA1 THR 401 H 0.16 0.25 -0.21 -0.55 8.28 7.93 1aovA1 THR 401 HA -0.21 0.06 0.21 -0.75 4.39 3.70 1aovA1 THR 401 HB 0.15 0.10 0.13 -0.04 4.32 4.65 1aovA1 THR 401 HG23 0.03 -0.02 -0.19 -0.04 1.22 0.99 1aovA1 ALA 402 H -0.02 0.64 0.01 -0.55 8.40 8.48 1aovA1 ALA 402 HA -0.13 -0.02 0.23 -0.75 4.34 3.66 1aovA1 ALA 402 HB3 -0.09 -0.01 -0.05 -0.04 1.41 1.23 1aovA1 GLY 403 H -0.32 0.65 -0.37 -0.55 8.43 7.84 1aovA1 GLY 403 HA2 -0.33 0.42 0.44 -0.51 4.01 4.04 1aovA1 GLY 403 HA3 -1.06 -0.08 0.35 -0.51 4.01 2.71 1aovA1 VAL 404 H -0.70 0.62 -0.03 -0.55 8.24 7.57 1aovA1 VAL 404 HA -0.25 0.01 0.57 -0.75 4.13 3.71 1aovA1 VAL 404 HB -0.29 0.06 0.18 -0.04 2.12 2.02 1aovA1 VAL 404 HG13 -0.10 -0.00 -0.16 -0.04 0.97 0.67 1aovA1 VAL 404 HG23 -0.61 0.08 -0.03 -0.04 0.95 0.34 1aovA1 CYS 405 H -0.21 0.46 -0.03 -0.55 8.50 8.17 1aovA1 CYS 405 HA -0.09 0.08 0.38 -0.75 4.58 4.19 1aovA1 CYS 405 HB2 -0.12 -0.03 0.05 -0.04 2.97 2.84 1aovA1 CYS 405 HB3 -0.08 -0.04 0.11 -0.04 2.97 2.91 1aovA1 GLY 406 H -0.18 0.28 -1.11 -0.55 8.43 6.87 1aovA1 GLY 406 HA2 -0.06 0.02 0.22 -0.51 4.01 3.68 1aovA1 GLY 406 HA3 -0.07 -0.03 -0.02 -0.51 4.01 3.39 1aovA1 LEU 407 H -0.14 0.67 -0.34 -0.55 8.37 8.01 1aovA1 LEU 407 HA -0.09 0.26 0.59 -0.75 4.35 4.35 1aovA1 LEU 407 HB2 -0.12 -0.19 -0.27 -0.04 1.64 1.01 1aovA1 LEU 407 HB3 -0.12 -0.08 -0.20 -0.04 1.64 1.20 1aovA1 LEU 407 HG -0.13 0.17 -0.24 -0.04 1.64 1.41 1aovA1 LEU 407 HD13 -0.14 -0.06 -0.15 -0.04 0.93 0.55 1aovA1 LEU 407 HD23 -0.13 -0.01 -0.33 -0.04 0.89 0.38 1aovA1 VAL 408 H -0.06 0.60 0.33 -0.55 8.24 8.55 1aovA1 VAL 408 HA -0.01 0.11 0.77 -0.75 4.13 4.25 1aovA1 VAL 408 HB -0.01 0.05 0.00 -0.04 2.12 2.12 1aovA1 VAL 408 HG13 -0.03 0.00 -0.06 -0.04 0.97 0.84 1aovA1 VAL 408 HG23 0.00 0.07 0.03 -0.04 0.95 1.01 1aovA1 PRO 409 HA -0.12 0.21 0.64 -0.51 4.44 4.66 1aovA1 PRO 409 HB2 -0.33 0.02 -0.23 -0.04 2.28 1.70 1aovA1 PRO 409 HB3 -0.43 -0.03 -0.07 -0.04 2.02 1.45 1aovA1 PRO 409 HG2 -0.03 0.08 -0.09 -0.04 2.03 1.95 1aovA1 PRO 409 HG3 -0.02 -0.02 -0.16 -0.04 2.03 1.78 1aovA1 PRO 409 HD2 0.04 0.14 0.20 -0.04 3.68 4.02 1aovA1 PRO 409 HD3 -0.01 0.11 -0.04 -0.04 3.65 3.67 1aovA1 VAL 410 H -0.07 0.36 0.18 -0.55 8.24 8.15 1aovA1 VAL 410 HA -0.01 0.21 0.86 -0.75 4.13 4.43 1aovA1 VAL 410 HB 0.05 -0.16 0.05 -0.04 2.12 2.02 1aovA1 VAL 410 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 1aovA1 VAL 410 HG23 -0.02 0.07 -0.25 -0.04 0.95 0.71 1aovA1 VAL 411 H 0.06 0.12 0.18 -0.55 8.24 8.05 1aovA1 VAL 411 HA 0.02 0.39 0.93 -0.75 4.13 4.72 1aovA1 VAL 411 HB 0.09 -0.02 -0.27 -0.04 2.12 1.88 1aovA1 VAL 411 HG13 0.06 0.02 -0.33 -0.04 0.97 0.68 1aovA1 VAL 411 HG23 0.20 -0.04 -0.09 -0.04 0.95 0.98 1aovA1 GLY 412 H 0.00 0.75 0.18 -0.55 8.43 8.81 1aovA1 GLY 412 HA2 0.01 0.10 0.90 -0.51 4.01 4.51 1aovA1 GLY 412 HA3 0.03 0.06 0.27 -0.51 4.01 3.86 1aovA1 GLU 413 H 0.03 0.76 0.28 -0.55 8.60 9.13 1aovA1 GLU 413 HA -0.13 0.11 0.60 -0.75 4.29 4.11 1aovA1 GLU 413 HB2 -0.03 -0.07 0.26 -0.04 2.09 2.22 1aovA1 GLU 413 HB3 -0.11 -0.01 0.02 -0.04 1.99 1.85 1aovA1 GLU 413 HG2 0.18 0.05 -0.11 -0.04 2.34 2.42 1aovA1 GLU 413 HG3 0.26 0.06 -0.20 -0.04 2.34 2.42 1aovA1 SER 414 H -0.27 0.59 0.43 -0.55 8.46 8.67 1aovA1 SER 414 HA -0.56 0.19 1.08 -0.75 4.49 4.45 1aovA1 SER 414 HB2 -0.16 0.00 0.07 -0.04 3.95 3.83 1aovA1 SER 414 HB3 -0.13 0.08 0.15 -0.04 3.93 3.99 1aovA1 TYR 415 H -0.26 0.23 0.21 -0.55 8.29 7.92 1aovA1 TYR 415 HA -0.07 0.12 0.78 -0.75 4.56 4.63 1aovA1 TYR 415 HB2 -0.00 0.04 0.12 -0.04 3.06 3.18 1aovA1 TYR 415 HB3 -0.03 0.17 0.22 -0.04 2.98 3.30 1aovA1 TYR 415 HD2 -0.04 0.09 -0.12 -0.04 7.15 7.04 1aovA1 TYR 415 HE2 -0.07 -0.04 -0.05 -0.04 6.85 6.65 1aovA1 GLU 416 H 0.00 0.12 -0.02 -0.55 8.60 8.16 1aovA1 GLU 416 HA 0.05 0.33 1.12 -0.75 4.29 5.04 1aovA1 GLU 416 HB2 0.03 -0.07 0.24 -0.04 2.09 2.25 1aovA1 GLU 416 HB3 0.03 -0.12 0.06 -0.04 1.99 1.92 1aovA1 GLU 416 HG2 0.05 0.03 0.03 -0.04 2.34 2.41 1aovA1 GLU 416 HG3 0.05 0.12 0.06 -0.04 2.34 2.53 1aovA1 ASP 417 H 0.03 0.31 0.02 -0.55 8.40 8.22 1aovA1 ASP 417 HA 0.03 0.08 0.29 -0.75 4.63 4.27 1aovA1 ASP 417 HB2 0.07 0.07 0.14 -0.04 2.71 2.94 1aovA1 ASP 417 HB3 0.02 0.04 0.08 -0.04 2.70 2.80 1aovA1 GLU 418 H 0.03 -0.07 -1.00 -0.55 8.60 7.01 1aovA1 GLU 418 HA 0.03 0.23 0.64 -0.75 4.29 4.43 1aovA1 GLU 418 HB2 0.03 -0.04 -0.09 -0.04 2.09 1.96 1aovA1 GLU 418 HB3 0.03 0.05 -0.04 -0.04 1.99 1.99 1aovA1 GLU 418 HG2 0.03 0.07 -0.13 -0.04 2.34 2.27 1aovA1 GLU 418 HG3 0.04 -0.03 -0.57 -0.04 2.34 1.74 1aovA1 THR 419 H 0.02 0.06 -0.05 -0.55 8.28 7.76 1aovA1 THR 419 HA 0.02 0.28 0.85 -0.75 4.39 4.78 1aovA1 THR 419 HB 0.02 0.07 0.05 -0.04 4.32 4.42 1aovA1 THR 419 HG23 0.03 0.00 -0.07 -0.04 1.22 1.15 1aovA1 GLN 420 H -0.00 0.12 0.09 -0.55 8.47 8.13 1aovA1 GLN 420 HA -0.00 0.65 0.25 -0.75 4.36 4.50 1aovA1 GLN 420 HB2 -0.04 -0.11 0.20 -0.04 2.15 2.16 1aovA1 GLN 420 HB3 -0.03 -0.12 -0.02 -0.04 2.02 1.82 1aovA1 GLN 420 HG2 -0.04 0.38 0.16 -0.04 2.40 2.86 1aovA1 GLN 420 HG3 -0.01 0.17 0.05 -0.04 2.39 2.55 1aovA1 GLN 420 HE21 0.02 -0.00 0.03 -0.04 6.97 6.97 1aovA1 GLN 420 HE22 0.01 0.10 -0.01 -0.04 7.69 7.75 1aovA1 CYS 421 H 0.00 -0.10 -0.36 -0.55 8.50 7.49 1aovA1 CYS 421 HA -0.00 0.17 0.69 -0.75 4.58 4.69 1aovA1 CYS 421 HB2 0.02 0.01 -0.26 -0.04 2.97 2.70 1aovA1 CYS 421 HB3 0.02 0.04 -0.12 -0.04 2.97 2.88 1aovA1 SER 422 H 0.00 -0.23 -0.11 -0.55 8.46 7.58 1aovA1 SER 422 HA 0.01 0.18 0.48 -0.75 4.49 4.40 1aovA1 SER 422 HB2 0.01 0.09 0.04 -0.04 3.95 4.04 1aovA1 SER 422 HB3 0.01 0.24 -0.07 -0.04 3.93 4.07 1aovA1 LYS 423 H 0.00 0.08 0.17 -0.55 8.42 8.12 1aovA1 LYS 423 HA 0.00 0.21 0.66 -0.75 4.32 4.44 1aovA1 LYS 423 HB2 0.00 -0.03 0.14 -0.04 1.87 1.94 1aovA1 LYS 423 HB3 0.00 0.08 0.11 -0.04 1.79 1.94 1aovA1 LYS 423 HG2 0.00 0.08 0.03 -0.04 1.46 1.53 1aovA1 LYS 423 HG3 0.00 -0.11 0.07 -0.04 1.46 1.37 1aovA1 LYS 423 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 1aovA1 LYS 423 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 1aovA1 LYS 423 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 1aovA1 LYS 423 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1aovA1 ASP 424 H 0.00 -0.03 0.15 -0.55 8.40 7.98 1aovA1 ASP 424 HA 0.01 0.17 0.37 -0.75 4.63 4.42 1aovA1 ASP 424 HB2 0.01 -0.07 0.14 -0.04 2.71 2.75 1aovA1 ASP 424 HB3 0.01 -0.54 -0.00 -0.04 2.70 2.12 1aovA1 GLU 425 H 0.00 -0.04 -0.92 -0.55 8.60 7.09 1aovA1 GLU 425 HA -0.01 -0.04 0.49 -0.75 4.29 3.97 1aovA1 GLU 425 HB2 -0.01 0.04 -0.30 -0.04 2.09 1.77 1aovA1 GLU 425 HB3 -0.01 -0.21 -0.50 -0.04 1.99 1.23 1aovA1 GLU 425 HG2 0.00 0.28 -0.18 -0.04 2.34 2.40 1aovA1 GLU 425 HG3 -0.00 0.13 -0.24 -0.04 2.34 2.19 1aovA1 GLU 426 H -0.02 0.01 0.12 -0.55 8.60 8.17 1aovA1 GLU 426 HA -0.01 0.19 0.70 -0.75 4.29 4.42 1aovA1 GLU 426 HB2 -0.00 0.00 0.06 -0.04 2.09 2.11 1aovA1 GLU 426 HB3 -0.00 0.08 -0.09 -0.04 1.99 1.93 1aovA1 GLU 426 HG2 0.00 0.00 0.01 -0.04 2.34 2.31 1aovA1 GLU 426 HG3 -0.02 -0.05 0.15 -0.04 2.34 2.38 1aovA1 GLN 427 H -0.04 0.33 0.20 -0.55 8.47 8.42 1aovA1 GLN 427 HA -0.04 0.16 0.26 -0.75 4.36 3.98 1aovA1 GLN 427 HB2 -0.14 -0.06 -0.01 -0.04 2.15 1.90 1aovA1 GLN 427 HB3 -0.18 0.08 0.05 -0.04 2.02 1.92 1aovA1 GLN 427 HG2 -0.06 -0.00 0.04 -0.04 2.40 2.33 1aovA1 GLN 427 HG3 -0.03 0.27 0.13 -0.04 2.39 2.72 1aovA1 GLN 427 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.85 1aovA1 GLN 427 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.65 1aovA1 PRO 428 HA -0.10 -0.04 0.68 -0.51 4.44 4.47 1aovA1 PRO 428 HB2 -0.16 0.13 -0.10 -0.04 2.28 2.11 1aovA1 PRO 428 HB3 -0.12 -0.02 -0.10 -0.04 2.02 1.74 1aovA1 PRO 428 HG2 0.02 0.03 -0.00 -0.04 2.03 2.03 1aovA1 PRO 428 HG3 -0.01 0.01 -0.12 -0.04 2.03 1.88 1aovA1 PRO 428 HD2 -0.02 0.15 0.12 -0.04 3.68 3.89 1aovA1 PRO 428 HD3 -0.02 0.15 -0.06 -0.04 3.65 3.67 1aovA1 ALA 429 H -0.08 0.02 0.24 -0.55 8.40 8.03 1aovA1 ALA 429 HA -0.04 0.07 0.65 -0.75 4.34 4.27 1aovA1 ALA 429 HB3 0.04 -0.01 0.20 -0.04 1.41 1.60 1aovA1 TYR 430 H -0.02 0.21 0.25 -0.55 8.29 8.18 1aovA1 TYR 430 HA -0.06 -0.04 0.41 -0.75 4.56 4.12 1aovA1 TYR 430 HB2 -0.34 0.04 -0.20 -0.04 3.06 2.52 1aovA1 TYR 430 HB3 -0.22 -0.18 0.01 -0.04 2.98 2.55 1aovA1 TYR 430 HD2 -0.24 -0.03 -0.09 -0.04 7.15 6.74 1aovA1 TYR 430 HE2 -0.17 -0.00 -0.02 -0.04 6.85 6.61 1aovA1 TYR 431 H -0.25 0.28 0.09 -0.55 8.29 7.86 1aovA1 TYR 431 HA -0.07 0.32 0.92 -0.75 4.56 4.97 1aovA1 TYR 431 HB2 -0.01 -0.16 0.18 -0.04 3.06 3.02 1aovA1 TYR 431 HB3 0.03 0.03 0.13 -0.04 2.98 3.13 1aovA1 TYR 431 HD2 -0.00 -0.01 -0.01 -0.04 7.15 7.08 1aovA1 TYR 431 HE2 0.03 -0.08 0.01 -0.04 6.85 6.78 1aovA1 PHE 432 H 0.25 -0.03 -0.11 -0.55 8.34 7.90 1aovA1 PHE 432 HA -0.40 0.29 1.27 -0.75 4.62 5.02 1aovA1 PHE 432 HB2 -0.29 -0.44 0.08 -0.04 3.15 2.45 1aovA1 PHE 432 HB3 -0.19 0.44 0.46 -0.04 3.06 3.72 1aovA1 PHE 432 HD2 -0.76 0.04 0.05 -0.04 7.28 6.57 1aovA1 PHE 432 HE2 -0.56 -0.05 -0.11 -0.04 7.38 6.63 1aovA1 PHE 432 HZ -0.14 -0.11 -0.05 -0.04 7.32 6.98 1aovA1 ALA 433 HA 0.06 -0.06 0.39 -0.75 4.34 3.99 1aovA1 ALA 433 HB3 -0.03 -0.06 0.02 -0.04 1.41 1.29 1aovA1 VAL 434 H 0.09 0.51 0.41 -0.55 8.24 8.69 1aovA1 VAL 434 HA 0.06 -0.07 0.61 -0.75 4.13 3.98 1aovA1 VAL 434 HB 0.09 0.19 -0.08 -0.04 2.12 2.28 1aovA1 VAL 434 HG13 0.05 -0.03 -0.27 -0.04 0.97 0.68 1aovA1 VAL 434 HG23 0.14 0.03 -0.07 -0.04 0.95 1.02 1aovA1 ALA 435 H 0.07 0.28 0.18 -0.55 8.40 8.38 1aovA1 ALA 435 HA 0.05 0.28 1.05 -0.75 4.34 4.98 1aovA1 ALA 435 HB3 0.26 -0.01 0.13 -0.04 1.41 1.74 1aovA1 VAL 436 H -0.10 0.53 0.30 -0.55 8.24 8.42 1aovA1 VAL 436 HA 0.01 0.33 0.85 -0.75 4.13 4.57 1aovA1 VAL 436 HB -0.13 -0.06 0.00 -0.04 2.12 1.88 1aovA1 VAL 436 HG13 -0.09 0.04 -0.04 -0.04 0.97 0.84 1aovA1 VAL 436 HG23 0.02 -0.02 -0.24 -0.04 0.95 0.67 1aovA1 VAL 437 H 0.04 0.42 0.31 -0.55 8.24 8.46 1aovA1 VAL 437 HA -0.05 0.19 0.73 -0.75 4.13 4.25 1aovA1 VAL 437 HB 0.03 -0.17 0.20 -0.04 2.12 2.14 1aovA1 VAL 437 HG13 -0.01 0.12 -0.03 -0.04 0.97 1.01 1aovA1 VAL 437 HG23 0.05 0.02 -0.19 -0.04 0.95 0.79 1aovA1 LYS 438 H 0.08 0.15 0.10 -0.55 8.42 8.19 1aovA1 LYS 438 HA 0.30 0.45 0.97 -0.75 4.32 5.28 1aovA1 LYS 438 HB2 0.09 -0.00 0.14 -0.04 1.87 2.06 1aovA1 LYS 438 HB3 0.12 -0.06 0.23 -0.04 1.79 2.04 1aovA1 LYS 438 HG2 0.59 -0.00 -0.15 -0.04 1.46 1.86 1aovA1 LYS 438 HG3 0.18 -0.14 -0.34 -0.04 1.46 1.11 1aovA1 LYS 438 HD2 0.13 -0.05 -0.06 -0.04 1.69 1.67 1aovA1 LYS 438 HD3 0.12 0.04 -0.45 -0.04 1.68 1.35 1aovA1 LYS 438 HE2 0.01 0.05 0.06 -0.04 2.99 3.07 1aovA1 LYS 438 HE3 0.05 -0.19 0.05 -0.04 2.99 2.86 1aovA1 LYS 439 H 0.03 0.10 0.18 -0.55 8.42 8.17 1aovA1 LYS 439 HA 0.00 0.12 0.23 -0.75 4.32 3.92 1aovA1 LYS 439 HB2 0.01 -0.13 0.20 -0.04 1.87 1.90 1aovA1 LYS 439 HB3 -0.01 -0.00 -0.01 -0.04 1.79 1.73 1aovA1 LYS 439 HG2 -0.01 0.01 0.17 -0.04 1.46 1.59 1aovA1 LYS 439 HG3 -0.02 -0.00 0.07 -0.04 1.46 1.46 1aovA1 LYS 439 HD2 -0.04 0.00 0.03 -0.04 1.69 1.64 1aovA1 LYS 439 HD3 -0.07 0.12 0.10 -0.04 1.68 1.79 1aovA1 LYS 439 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.88 1aovA1 LYS 439 HE3 -0.10 -0.01 -0.04 -0.04 2.99 2.80 1aovA1 SER 440 H 0.02 0.08 0.06 -0.55 8.46 8.07 1aovA1 SER 440 HA 0.01 0.02 0.37 -0.75 4.49 4.13 1aovA1 SER 440 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1aovA1 SER 440 HB3 0.01 0.05 0.14 -0.04 3.93 4.08 1aovA1 SER 441 H 0.01 0.13 0.24 -0.55 8.46 8.29 1aovA1 SER 441 HA 0.02 0.14 0.52 -0.75 4.49 4.42 1aovA1 SER 441 HB2 0.01 0.05 0.23 -0.04 3.95 4.19 1aovA1 SER 441 HB3 0.01 -0.04 0.23 -0.04 3.93 4.08 1aovA1 ALA 442 H 0.02 0.59 -0.32 -0.55 8.40 8.14 1aovA1 ALA 442 HA 0.01 0.13 0.72 -0.75 4.34 4.45 1aovA1 ALA 442 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.34 1aovA1 ILE 443 H 0.03 0.17 0.21 -0.55 8.25 8.11 1aovA1 ILE 443 HA 0.03 0.08 0.34 -0.75 4.18 3.88 1aovA1 ILE 443 HB 0.04 0.04 0.11 -0.04 1.89 2.04 1aovA1 ILE 443 HG12 0.02 0.04 -0.04 -0.04 1.49 1.47 1aovA1 ILE 443 HG13 0.02 -0.11 -0.13 -0.04 1.21 0.95 1aovA1 ILE 443 HG23 0.06 0.01 -0.15 -0.04 0.93 0.80 1aovA1 ILE 443 HD13 0.02 0.06 0.07 -0.04 0.88 0.99 1aovA1 THR 444 H 0.06 0.29 0.18 -0.55 8.28 8.25 1aovA1 THR 444 HA 0.12 0.17 0.54 -0.75 4.39 4.47 1aovA1 THR 444 HB 0.10 0.21 0.14 -0.04 4.32 4.73 1aovA1 THR 444 HG23 0.05 0.06 -0.30 -0.04 1.22 0.98 1aovA1 TRP 445 H 0.31 0.29 0.10 -0.55 7.97 8.13 1aovA1 TRP 445 HA 0.10 0.05 0.30 -0.75 4.62 4.31 1aovA1 TRP 445 HB2 0.06 0.04 0.00 -0.04 3.23 3.28 1aovA1 TRP 445 HB3 0.04 0.03 0.19 -0.04 3.23 3.45 1aovA1 TRP 445 HD1 0.03 0.14 0.03 -0.04 7.22 7.37 1aovA1 TRP 445 HE1 0.02 0.04 -0.06 -0.04 10.20 10.16 1aovA1 TRP 445 HE3 0.18 -0.01 -0.06 -0.04 7.59 7.66 1aovA1 TRP 445 HZ2 -0.01 0.02 -0.13 -0.04 7.44 7.28 1aovA1 TRP 445 HZ3 0.42 -0.04 -0.06 -0.04 7.13 7.42 1aovA1 TRP 445 HH2 -0.03 0.00 -0.02 -0.04 7.19 7.10 1aovA1 ASN 446 H 0.16 0.16 -0.01 -0.55 8.53 8.29 1aovA1 ASN 446 HA -0.21 0.09 0.22 -0.75 4.76 4.12 1aovA1 ASN 446 HB2 0.02 0.03 -0.04 -0.04 2.88 2.85 1aovA1 ASN 446 HB3 -0.00 0.03 0.15 -0.04 2.79 2.93 1aovA1 ASN 446 HD21 0.12 0.05 0.02 -0.04 7.03 7.18 1aovA1 ASN 446 HD22 0.09 -0.01 0.01 -0.04 7.74 7.79 1aovA1 ASN 447 H -0.02 0.31 -0.79 -0.55 8.53 7.48 1aovA1 ASN 447 HA -0.06 0.22 0.93 -0.75 4.76 5.10 1aovA1 ASN 447 HB2 -0.02 0.02 0.11 -0.04 2.88 2.95 1aovA1 ASN 447 HB3 0.00 -0.07 -0.10 -0.04 2.79 2.58 1aovA1 ASN 447 HD21 0.01 0.09 -0.03 -0.04 7.03 7.06 1aovA1 ASN 447 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 1aovA1 LEU 448 H -0.14 0.51 0.05 -0.55 8.37 8.24 1aovA1 LEU 448 HA -0.01 -0.01 0.20 -0.75 4.35 3.77 1aovA1 LEU 448 HB2 -0.24 0.39 0.25 -0.04 1.64 2.00 1aovA1 LEU 448 HB3 -0.19 -0.06 -0.10 -0.04 1.64 1.24 1aovA1 LEU 448 HG 0.31 -0.08 -0.02 -0.04 1.64 1.81 1aovA1 LEU 448 HD13 0.15 -0.02 -0.14 -0.04 0.93 0.88 1aovA1 LEU 448 HD23 0.32 -0.02 -0.06 -0.04 0.89 1.08 1aovA1 GLN 449 H -0.28 0.09 -0.42 -0.55 8.47 7.30 1aovA1 GLN 449 HA -1.33 -0.02 0.36 -0.75 4.36 2.61 1aovA1 GLN 449 HB2 -0.34 -0.05 0.04 -0.04 2.15 1.76 1aovA1 GLN 449 HB3 -0.24 0.01 0.03 -0.04 2.02 1.79 1aovA1 GLN 449 HG2 -0.30 0.04 -0.11 -0.04 2.40 1.99 1aovA1 GLN 449 HG3 -0.71 0.03 0.09 -0.04 2.39 1.77 1aovA1 GLN 449 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1aovA1 GLN 449 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.67 1aovA1 GLY 450 H -0.46 0.37 0.45 -0.55 8.43 8.25 1aovA1 GLY 450 HA2 -0.06 -0.05 0.31 -0.51 4.01 3.70 1aovA1 GLY 450 HA3 -0.09 0.10 0.46 -0.51 4.01 3.97 1aovA1 LYS 451 H 0.09 0.48 -0.15 -0.55 8.42 8.29 1aovA1 LYS 451 HA 0.04 0.16 0.76 -0.75 4.32 4.53 1aovA1 LYS 451 HB2 0.23 0.02 0.01 -0.04 1.87 2.09 1aovA1 LYS 451 HB3 0.05 -0.12 0.13 -0.04 1.79 1.81 1aovA1 LYS 451 HG2 0.02 0.23 -0.17 -0.04 1.46 1.49 1aovA1 LYS 451 HG3 0.05 -0.09 -0.06 -0.04 1.46 1.32 1aovA1 LYS 451 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 1aovA1 LYS 451 HD3 -0.01 0.11 -0.21 -0.04 1.68 1.53 1aovA1 LYS 451 HE2 0.01 -0.08 -0.06 -0.04 2.99 2.83 1aovA1 LYS 451 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1aovA1 LYS 452 H -0.01 0.15 0.21 -0.55 8.42 8.21 1aovA1 LYS 452 HA -0.03 0.62 1.10 -0.75 4.32 5.26 1aovA1 LYS 452 HB2 -0.05 -0.07 0.29 -0.04 1.87 2.00 1aovA1 LYS 452 HB3 -0.05 -0.01 0.07 -0.04 1.79 1.77 1aovA1 LYS 452 HG2 0.01 0.04 -0.07 -0.04 1.46 1.40 1aovA1 LYS 452 HG3 0.01 -0.07 -0.23 -0.04 1.46 1.13 1aovA1 LYS 452 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.61 1aovA1 LYS 452 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1aovA1 LYS 452 HE2 -0.02 0.16 0.03 -0.04 2.99 3.12 1aovA1 LYS 452 HE3 -0.01 -0.06 -0.10 -0.04 2.99 2.78 1aovA1 SER 453 H -0.44 0.21 0.14 -0.55 8.46 7.82 1aovA1 SER 453 HA -0.36 0.17 1.34 -0.75 4.49 4.88 1aovA1 SER 453 HB2 -0.54 0.12 -0.04 -0.04 3.95 3.45 1aovA1 SER 453 HB3 -1.01 -0.02 0.03 -0.04 3.93 2.90 1aovA1 CYS 454 H -0.34 0.82 0.42 -0.55 8.50 8.85 1aovA1 CYS 454 HA -0.01 0.04 0.79 -0.75 4.58 4.65 1aovA1 CYS 454 HB2 -0.22 -0.02 0.10 -0.04 2.97 2.79 1aovA1 CYS 454 HB3 -0.20 -0.01 0.03 -0.04 2.97 2.75 1aovA1 HIS 455 H 0.25 0.51 0.33 -0.55 8.41 8.96 1aovA1 HIS 455 HA 0.24 0.18 1.23 -0.75 4.63 5.53 1aovA1 HIS 455 HB2 0.32 -0.12 0.05 -0.04 3.26 3.47 1aovA1 HIS 455 HB3 0.38 -0.03 -0.05 -0.04 3.20 3.45 1aovA1 HIS 455 HD2 0.17 0.30 -0.20 -0.04 6.97 7.20 1aovA1 HIS 455 HE1 0.05 -0.03 -0.07 -0.04 7.75 7.66 1aovA1 THR 456 H 0.24 0.11 0.21 -0.55 8.28 8.28 1aovA1 THR 456 HA -0.03 0.22 0.25 -0.75 4.39 4.08 1aovA1 THR 456 HB -0.26 -0.10 -0.05 -0.04 4.32 3.87 1aovA1 THR 456 HG23 0.22 0.05 0.07 -0.04 1.22 1.52 1aovA1 ALA 457 H 0.18 0.21 -0.12 -0.55 8.40 8.12 1aovA1 ALA 457 HA 0.12 0.10 0.31 -0.75 4.34 4.12 1aovA1 ALA 457 HB3 0.19 0.02 0.11 -0.04 1.41 1.69 1aovA1 VAL 458 H -0.17 0.50 0.07 -0.55 8.24 8.09 1aovA1 VAL 458 HA -0.49 0.03 0.47 -0.75 4.13 3.38 1aovA1 VAL 458 HB -0.49 0.07 0.00 -0.04 2.12 1.66 1aovA1 VAL 458 HG13 -1.67 0.01 0.01 -0.04 0.97 -0.73 1aovA1 VAL 458 HG23 -0.84 0.06 -0.14 -0.04 0.95 -0.00 1aovA1 GLY 459 H -0.48 0.17 0.11 -0.55 8.43 7.68 1aovA1 GLY 459 HA2 0.02 0.04 0.27 -0.51 4.01 3.82 1aovA1 GLY 459 HA3 -0.08 0.10 0.23 -0.51 4.01 3.75 1aovA1 ARG 460 H 0.19 0.15 -0.36 -0.55 8.46 7.89 1aovA1 ARG 460 HA 0.09 0.17 0.84 -0.75 4.34 4.69 1aovA1 ARG 460 HB2 0.13 0.19 -0.05 -0.04 1.90 2.13 1aovA1 ARG 460 HB3 0.10 -0.14 -0.02 -0.04 1.80 1.70 1aovA1 ARG 460 HG2 0.05 0.03 -0.14 -0.04 1.67 1.57 1aovA1 ARG 460 HG3 0.04 0.31 -0.39 -0.04 1.67 1.59 1aovA1 ARG 460 HD2 0.03 0.04 -0.10 -0.04 3.22 3.16 1aovA1 ARG 460 HD3 0.01 0.01 -0.23 -0.04 3.22 2.96 1aovA1 THR 461 H 0.13 0.20 0.11 -0.55 8.28 8.17 1aovA1 THR 461 HA 0.06 0.08 0.46 -0.75 4.39 4.24 1aovA1 THR 461 HB 0.13 -0.20 0.23 -0.04 4.32 4.44 1aovA1 THR 461 HG23 -0.15 0.05 0.01 -0.04 1.22 1.10 1aovA1 ALA 462 H 0.20 0.09 0.02 -0.55 8.40 8.17 1aovA1 ALA 462 HA 0.10 0.16 0.29 -0.75 4.34 4.15 1aovA1 ALA 462 HB3 0.33 -0.02 -0.01 -0.04 1.41 1.67 1aovA1 GLY 463 H 0.23 -0.02 -0.19 -0.55 8.43 7.90 1aovA1 GLY 463 HA2 0.29 0.28 0.51 -0.51 4.01 4.58 1aovA1 GLY 463 HA3 0.28 -0.33 0.38 -0.51 4.01 3.83 1aovA1 TRP 464 H 0.26 0.15 -0.24 -0.55 7.97 7.59 1aovA1 TRP 464 HA 0.11 0.35 1.27 -0.75 4.62 5.60 1aovA1 TRP 464 HB2 0.01 0.16 0.02 -0.04 3.23 3.38 1aovA1 TRP 464 HB3 -0.02 -0.05 0.21 -0.04 3.23 3.33 1aovA1 TRP 464 HD1 -0.12 0.00 -0.13 -0.04 7.22 6.93 1aovA1 TRP 464 HE1 -0.39 0.09 -0.07 -0.04 10.20 9.78 1aovA1 TRP 464 HE3 -0.24 0.02 -0.10 -0.04 7.59 7.23 1aovA1 TRP 464 HZ2 -0.57 0.04 -0.06 -0.04 7.44 6.82 1aovA1 TRP 464 HZ3 -0.57 0.05 -0.09 -0.04 7.13 6.48 1aovA1 TRP 464 HH2 -0.03 0.00 -0.12 -0.04 7.19 7.00 1aovA1 ASN 465 H 0.16 0.64 0.25 -0.55 8.53 9.04 1aovA1 ASN 465 HA -0.12 0.05 0.26 -0.75 4.76 4.19 1aovA1 ASN 465 HB2 0.05 -0.04 0.15 -0.04 2.88 3.00 1aovA1 ASN 465 HB3 0.05 0.02 -0.08 -0.04 2.79 2.74 1aovA1 ASN 465 HD21 0.06 0.05 -0.25 -0.04 7.03 6.85 1aovA1 ASN 465 HD22 0.08 -0.05 -0.16 -0.04 7.74 7.57 1aovA1 ILE 466 H -0.05 0.51 -0.02 -0.55 8.25 8.13 1aovA1 ILE 466 HA -0.05 0.01 0.20 -0.75 4.18 3.59 1aovA1 ILE 466 HB -0.06 0.11 -0.01 -0.04 1.89 1.89 1aovA1 ILE 466 HG12 -0.11 0.08 -0.17 -0.04 1.49 1.26 1aovA1 ILE 466 HG13 -0.18 0.02 -0.13 -0.04 1.21 0.88 1aovA1 ILE 466 HG23 -0.08 -0.00 -0.26 -0.04 0.93 0.55 1aovA1 ILE 466 HD13 -0.42 -0.02 -0.09 -0.04 0.88 0.31 1aovA1 PRO 467 HA 0.06 0.04 0.28 -0.51 4.44 4.30 1aovA1 PRO 467 HB2 -0.93 0.05 -0.03 -0.04 2.28 1.34 1aovA1 PRO 467 HB3 -0.86 0.00 0.02 -0.04 2.02 1.15 1aovA1 PRO 467 HG2 -0.45 0.09 -0.07 -0.04 2.03 1.55 1aovA1 PRO 467 HG3 -0.43 0.15 -0.12 -0.04 2.03 1.59 1aovA1 PRO 467 HD2 -0.13 -0.06 -0.64 -0.04 3.68 2.80 1aovA1 PRO 467 HD3 -0.08 0.21 -0.04 -0.04 3.65 3.69 1aovA1 MET 468 H -0.46 0.44 -0.22 -0.55 8.47 7.69 1aovA1 MET 468 HA -0.20 -0.01 0.13 -0.75 4.52 3.69 1aovA1 MET 468 HB2 -0.87 0.13 0.07 -0.04 2.15 1.44 1aovA1 MET 468 HB3 -0.54 -0.07 0.02 -0.04 2.03 1.40 1aovA1 MET 468 HG2 -1.49 0.23 0.13 -0.04 2.63 1.45 1aovA1 MET 468 HG3 -2.91 -0.11 -0.01 -0.04 2.56 -0.50 1aovA1 MET 468 HE3 0.21 -0.00 -0.08 -0.04 2.10 2.19 1aovA1 GLY 469 H -0.15 0.57 -0.27 -0.55 8.43 8.03 1aovA1 GLY 469 HA2 0.02 -0.03 0.42 -0.51 4.01 3.91 1aovA1 GLY 469 HA3 -0.03 0.04 0.37 -0.51 4.01 3.89 1aovA1 LEU 470 H 0.02 0.58 0.08 -0.55 8.37 8.50 1aovA1 LEU 470 HA 0.07 0.00 0.33 -0.75 4.35 4.00 1aovA1 LEU 470 HB2 0.22 0.22 0.20 -0.04 1.64 2.24 1aovA1 LEU 470 HB3 0.38 -0.04 -0.04 -0.04 1.64 1.90 1aovA1 LEU 470 HG 0.03 -0.01 0.03 -0.04 1.64 1.65 1aovA1 LEU 470 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1aovA1 LEU 470 HD23 -0.04 0.05 -0.20 -0.04 0.89 0.66 1aovA1 ILE 471 H 0.03 0.66 -0.14 -0.55 8.25 8.25 1aovA1 ILE 471 HA -0.22 0.01 0.45 -0.75 4.18 3.67 1aovA1 ILE 471 HB -0.20 0.06 0.04 -0.04 1.89 1.74 1aovA1 ILE 471 HG12 -0.49 -0.03 -0.05 -0.04 1.49 0.88 1aovA1 ILE 471 HG13 0.01 0.15 -0.02 -0.04 1.21 1.31 1aovA1 ILE 471 HG23 -1.00 -0.01 -0.12 -0.04 0.93 -0.25 1aovA1 ILE 471 HD13 -0.13 -0.04 -0.23 -0.04 0.88 0.44 1aovA1 HIS 472 H 0.05 0.67 -0.13 -0.55 8.41 8.45 1aovA1 HIS 472 HA -0.17 -0.08 0.31 -0.75 4.63 3.94 1aovA1 HIS 472 HB2 0.09 -0.04 0.12 -0.04 3.26 3.40 1aovA1 HIS 472 HB3 0.02 0.17 0.08 -0.04 3.20 3.43 1aovA1 HIS 472 HD2 0.02 -0.02 -0.52 -0.04 6.97 6.40 1aovA1 HIS 472 HE1 -0.03 0.05 -0.65 -0.04 7.75 7.07 1aovA1 ASN 473 H -0.02 0.32 -0.49 -0.55 8.53 7.80 1aovA1 ASN 473 HA -0.13 -0.01 0.35 -0.75 4.76 4.22 1aovA1 ASN 473 HB2 0.01 -0.01 0.13 -0.04 2.88 2.98 1aovA1 ASN 473 HB3 0.00 0.01 -0.05 -0.04 2.79 2.71 1aovA1 ASN 473 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.93 1aovA1 ASN 473 HD22 0.01 0.02 -0.09 -0.04 7.74 7.64 1aovA1 LYS 474 H -0.07 0.35 -0.11 -0.55 8.42 8.03 1aovA1 LYS 474 HA -0.06 0.04 0.55 -0.75 4.32 4.09 1aovA1 LYS 474 HB2 -0.15 0.16 0.26 -0.04 1.87 2.10 1aovA1 LYS 474 HB3 -0.09 -0.05 0.05 -0.04 1.79 1.66 1aovA1 LYS 474 HG2 0.01 -0.04 0.03 -0.04 1.46 1.43 1aovA1 LYS 474 HG3 0.05 0.06 0.05 -0.04 1.46 1.57 1aovA1 LYS 474 HD2 -0.15 -0.03 0.00 -0.04 1.69 1.47 1aovA1 LYS 474 HD3 -0.11 0.01 0.02 -0.04 1.68 1.56 1aovA1 LYS 474 HE2 0.06 0.00 -0.01 -0.04 2.99 3.00 1aovA1 LYS 474 HE3 0.08 -0.04 -0.06 -0.04 2.99 2.94 1aovA1 THR 475 H -0.20 0.45 0.03 -0.55 8.28 8.01 1aovA1 THR 475 HA -0.11 0.16 0.34 -0.75 4.39 4.03 1aovA1 THR 475 HB -0.12 -0.09 -0.02 -0.04 4.32 4.05 1aovA1 THR 475 HG23 -0.18 -0.00 -0.02 -0.04 1.22 0.98 1aovA1 GLY 476 H -0.34 0.64 -0.05 -0.55 8.43 8.13 1aovA1 GLY 476 HA2 -0.32 0.04 0.29 -0.51 4.01 3.52 1aovA1 GLY 476 HA3 -0.11 0.05 0.42 -0.51 4.01 3.86 1aovA1 SER 477 H 0.01 0.11 -0.24 -0.55 8.46 7.80 1aovA1 SER 477 HA 0.03 0.22 0.91 -0.75 4.49 4.89 1aovA1 SER 477 HB2 -0.07 -0.06 -0.00 -0.04 3.95 3.77 1aovA1 SER 477 HB3 -0.04 0.14 -0.14 -0.04 3.93 3.85 1aovA1 CYS 478 H -0.08 0.24 0.07 -0.55 8.50 8.18 1aovA1 CYS 478 HA -0.56 0.12 0.56 -0.75 4.58 3.94 1aovA1 CYS 478 HB2 -0.02 0.02 0.13 -0.04 2.97 3.05 1aovA1 CYS 478 HB3 0.09 -0.02 0.12 -0.04 2.97 3.12 1aovA1 ASP 479 H -0.43 0.29 -0.78 -0.55 8.40 6.92 1aovA1 ASP 479 HA -0.15 0.10 0.21 -0.75 4.63 4.04 1aovA1 ASP 479 HB2 -0.17 -0.02 -0.04 -0.04 2.71 2.44 1aovA1 ASP 479 HB3 -0.13 0.17 -0.18 -0.04 2.70 2.53 1aovA1 PHE 480 H -1.74 0.15 -0.44 -0.55 8.34 5.75 1aovA1 PHE 480 HA 0.05 0.04 0.14 -0.75 4.62 4.10 1aovA1 PHE 480 HB2 0.22 -0.04 -0.00 -0.04 3.15 3.29 1aovA1 PHE 480 HB3 0.39 -0.02 -0.12 -0.04 3.06 3.27 1aovA1 PHE 480 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.18 1aovA1 PHE 480 HE2 -0.09 0.10 -0.01 -0.04 7.38 7.34 1aovA1 PHE 480 HZ -0.24 0.09 -0.00 -0.04 7.32 7.12 1aovA1 ASP 481 H 0.27 0.21 0.34 -0.55 8.40 8.68 1aovA1 ASP 481 HA 0.25 -0.06 0.47 -0.75 4.63 4.54 1aovA1 ASP 481 HB2 0.17 -0.04 0.18 -0.04 2.71 2.98 1aovA1 ASP 481 HB3 0.12 0.12 0.28 -0.04 2.70 3.18 1aovA1 ASP 482 H 0.08 0.45 0.03 -0.55 8.40 8.41 1aovA1 ASP 482 HA 0.07 0.20 0.48 -0.75 4.63 4.63 1aovA1 ASP 482 HB2 0.05 -0.06 0.10 -0.04 2.71 2.75 1aovA1 ASP 482 HB3 0.02 0.01 0.18 -0.04 2.70 2.87 1aovA1 TYR 483 H 0.15 0.48 0.03 -0.55 8.29 8.39 1aovA1 TYR 483 HA -0.13 0.11 0.45 -0.75 4.56 4.24 1aovA1 TYR 483 HB2 -0.15 -0.04 -0.26 -0.04 3.06 2.56 1aovA1 TYR 483 HB3 -0.13 0.09 -0.07 -0.04 2.98 2.82 1aovA1 TYR 483 HD2 -0.56 0.04 -0.06 -0.04 7.15 6.52 1aovA1 TYR 483 HE2 -0.50 0.02 -0.10 -0.04 6.85 6.22 1aovA1 PHE 484 H 0.25 0.30 0.17 -0.55 8.34 8.51 1aovA1 PHE 484 HA -0.17 -0.07 0.83 -0.75 4.62 4.46 1aovA1 PHE 484 HB2 0.14 0.02 0.09 -0.04 3.15 3.36 1aovA1 PHE 484 HB3 0.06 0.13 0.13 -0.04 3.06 3.34 1aovA1 PHE 484 HD2 0.13 0.06 -0.05 -0.04 7.28 7.39 1aovA1 PHE 484 HE2 0.21 0.01 -0.11 -0.04 7.38 7.45 1aovA1 PHE 484 HZ 0.61 -0.02 -0.12 -0.04 7.32 7.74 1aovA1 SER 485 H 0.14 0.46 0.06 -0.55 8.46 8.57 1aovA1 SER 485 HA 0.05 0.04 0.60 -0.75 4.49 4.43 1aovA1 SER 485 HB2 0.03 0.07 0.16 -0.04 3.95 4.17 1aovA1 SER 485 HB3 0.06 0.12 -0.01 -0.04 3.93 4.06 1aovA1 GLU 486 H 0.10 0.38 0.12 -0.55 8.60 8.66 1aovA1 GLU 486 HA 0.10 -0.07 0.00 -0.75 4.29 3.56 1aovA1 GLU 486 HB2 0.05 0.14 0.34 -0.04 2.09 2.58 1aovA1 GLU 486 HB3 0.05 0.23 0.45 -0.04 1.99 2.69 1aovA1 GLU 486 HG2 0.03 -0.05 -0.22 -0.04 2.34 2.06 1aovA1 GLU 486 HG3 0.03 -0.04 -0.18 -0.04 2.34 2.10 1aovA1 GLY 487 H 0.07 0.47 0.19 -0.55 8.43 8.62 1aovA1 GLY 487 HA2 -0.01 0.02 0.31 -0.51 4.01 3.81 1aovA1 GLY 487 HA3 0.00 0.22 0.56 -0.51 4.01 4.27 1aovA1 CYS 488 H 0.09 0.70 0.39 -0.55 8.50 9.14 1aovA1 CYS 488 HA 0.10 0.28 0.73 -0.75 4.58 4.95 1aovA1 CYS 488 HB2 0.15 0.00 -0.14 -0.04 2.97 2.94 1aovA1 CYS 488 HB3 0.05 -0.07 0.10 -0.04 2.97 3.02 1aovA1 ALA 489 H 0.08 0.57 0.05 -0.55 8.40 8.55 1aovA1 ALA 489 HA 0.19 0.12 0.52 -0.75 4.34 4.41 1aovA1 ALA 489 HB3 -0.05 -0.00 -0.03 -0.04 1.41 1.28 1aovA1 PRO 490 HA 0.02 0.07 0.26 -0.51 4.44 4.28 1aovA1 PRO 490 HB2 0.14 -0.11 0.14 -0.04 2.28 2.40 1aovA1 PRO 490 HB3 0.04 0.16 -0.02 -0.04 2.02 2.16 1aovA1 PRO 490 HG2 0.34 0.11 -0.05 -0.04 2.03 2.39 1aovA1 PRO 490 HG3 0.18 0.02 -0.09 -0.04 2.03 2.10 1aovA1 PRO 490 HD2 0.15 -0.01 -0.08 -0.04 3.68 3.69 1aovA1 PRO 490 HD3 0.16 0.23 -0.12 -0.04 3.65 3.87 1aovA1 GLY 491 H -0.05 0.62 0.21 -0.55 8.43 8.66 1aovA1 GLY 491 HA2 -0.09 0.05 0.45 -0.51 4.01 3.91 1aovA1 GLY 491 HA3 -0.11 -0.04 0.39 -0.51 4.01 3.74 1aovA1 SER 492 H -0.08 0.32 -0.21 -0.55 8.46 7.94 1aovA1 SER 492 HA -0.14 0.05 0.57 -0.75 4.49 4.21 1aovA1 SER 492 HB2 -0.03 0.07 -0.04 -0.04 3.95 3.90 1aovA1 SER 492 HB3 -0.03 -0.07 -0.15 -0.04 3.93 3.64 1aovA1 PRO 493 HA -0.03 0.16 0.45 -0.51 4.44 4.50 1aovA1 PRO 493 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.27 1aovA1 PRO 493 HB3 -0.03 0.08 0.11 -0.04 2.02 2.14 1aovA1 PRO 493 HG2 0.01 -0.09 0.17 -0.04 2.03 2.07 1aovA1 PRO 493 HG3 -0.00 0.08 0.10 -0.04 2.03 2.17 1aovA1 PRO 493 HD2 -0.04 0.03 0.17 -0.04 3.68 3.80 1aovA1 PRO 493 HD3 -0.07 0.18 0.21 -0.04 3.65 3.92 1aovA1 PRO 494 HA -0.00 0.08 -0.07 -0.51 4.44 3.94 1aovA1 PRO 494 HB2 -0.01 -0.00 0.05 -0.04 2.28 2.28 1aovA1 PRO 494 HB3 -0.00 0.05 0.06 -0.04 2.02 2.09 1aovA1 PRO 494 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 1aovA1 PRO 494 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 1aovA1 PRO 494 HD2 -0.02 0.06 0.17 -0.04 3.68 3.86 1aovA1 PRO 494 HD3 -0.03 0.26 0.31 -0.04 3.65 4.15 1aovA1 ASN 495 H 0.00 0.06 -0.30 -0.55 8.53 7.75 1aovA1 ASN 495 HA 0.01 0.16 0.63 -0.75 4.76 4.81 1aovA1 ASN 495 HB2 0.01 0.01 0.10 -0.04 2.88 2.96 1aovA1 ASN 495 HB3 0.01 -0.03 0.04 -0.04 2.79 2.77 1aovA1 ASN 495 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.96 1aovA1 ASN 495 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.65 1aovA1 SER 496 H 0.02 0.79 0.00 -0.55 8.46 8.72 1aovA1 SER 496 HA 0.05 0.01 0.44 -0.75 4.49 4.24 1aovA1 SER 496 HB2 0.03 0.04 0.12 -0.04 3.95 4.10 1aovA1 SER 496 HB3 0.02 0.07 -0.08 -0.04 3.93 3.89 1aovA1 ARG 497 H 0.07 0.19 0.20 -0.55 8.46 8.36 1aovA1 ARG 497 HA 0.05 0.15 0.45 -0.75 4.34 4.24 1aovA1 ARG 497 HB2 0.11 -0.01 -0.00 -0.04 1.90 1.95 1aovA1 ARG 497 HB3 0.08 0.18 0.12 -0.04 1.80 2.13 1aovA1 ARG 497 HG2 0.05 0.03 0.14 -0.04 1.67 1.85 1aovA1 ARG 497 HG3 0.07 -0.07 0.06 -0.04 1.67 1.69 1aovA1 ARG 497 HD2 0.05 0.06 0.15 -0.04 3.22 3.44 1aovA1 ARG 497 HD3 0.04 -0.06 0.07 -0.04 3.22 3.22 1aovA1 LEU 498 H 0.10 0.07 -0.49 -0.55 8.37 7.50 1aovA1 LEU 498 HA 0.11 -0.03 0.31 -0.75 4.35 3.98 1aovA1 LEU 498 HB2 0.11 0.00 -0.09 -0.04 1.64 1.63 1aovA1 LEU 498 HB3 0.15 0.00 -0.13 -0.04 1.64 1.62 1aovA1 LEU 498 HG 0.20 -0.06 -0.07 -0.04 1.64 1.66 1aovA1 LEU 498 HD13 0.35 0.05 -0.17 -0.04 0.93 1.12 1aovA1 LEU 498 HD23 0.30 0.02 -0.19 -0.04 0.89 0.98 1aovA1 CYS 499 H 0.05 0.49 -0.61 -0.55 8.50 7.89 1aovA1 CYS 499 HA 0.04 0.00 0.69 -0.75 4.58 4.56 1aovA1 CYS 499 HB2 0.02 0.37 -0.12 -0.04 2.97 3.20 1aovA1 CYS 499 HB3 0.02 -0.04 -0.03 -0.04 2.97 2.88 1aovA1 LYS 500 H 0.05 0.30 -0.01 -0.55 8.42 8.21 1aovA1 LYS 500 HA 0.03 0.05 0.25 -0.75 4.32 3.90 1aovA1 LYS 500 HB2 0.05 0.19 0.37 -0.04 1.87 2.43 1aovA1 LYS 500 HB3 0.04 -0.04 0.08 -0.04 1.79 1.83 1aovA1 LYS 500 HG2 0.03 -0.01 0.05 -0.04 1.46 1.50 1aovA1 LYS 500 HG3 0.03 -0.00 0.07 -0.04 1.46 1.51 1aovA1 LYS 500 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 1aovA1 LYS 500 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1aovA1 LYS 500 HE2 0.04 0.02 0.11 -0.04 2.99 3.13 1aovA1 LYS 500 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 1aovA1 LEU 501 H 0.06 0.30 -0.19 -0.55 8.37 7.99 1aovA1 LEU 501 HA 0.07 0.18 0.35 -0.75 4.35 4.19 1aovA1 LEU 501 HB2 0.05 -0.07 -0.29 -0.04 1.64 1.29 1aovA1 LEU 501 HB3 0.06 -0.02 -0.07 -0.04 1.64 1.56 1aovA1 LEU 501 HG 0.03 -0.02 -0.14 -0.04 1.64 1.47 1aovA1 LEU 501 HD13 -0.03 -0.01 -0.22 -0.04 0.93 0.62 1aovA1 LEU 501 HD23 0.03 0.02 -0.23 -0.04 0.89 0.67 1aovA1 CYS 502 H 0.09 0.26 -0.40 -0.55 8.50 7.90 1aovA1 CYS 502 HA 0.26 -0.15 0.25 -0.75 4.58 4.19 1aovA1 CYS 502 HB2 0.04 0.23 0.11 -0.04 2.97 3.31 1aovA1 CYS 502 HB3 0.04 -0.09 0.17 -0.04 2.97 3.05 1aovA1 GLN 503 H -0.31 -0.12 0.24 -0.55 8.47 7.73 1aovA1 GLN 503 HA -0.07 0.28 0.97 -0.75 4.36 4.79 1aovA1 GLN 503 HB2 -0.52 -0.18 0.17 -0.04 2.15 1.58 1aovA1 GLN 503 HB3 -0.17 0.21 0.20 -0.04 2.02 2.22 1aovA1 GLN 503 HG2 0.02 0.15 -0.10 -0.04 2.40 2.43 1aovA1 GLN 503 HG3 -0.11 -0.10 -0.00 -0.04 2.39 2.14 1aovA1 GLN 503 HE21 0.04 -0.10 -0.04 -0.04 6.97 6.82 1aovA1 GLN 503 HE22 0.06 0.29 -0.22 -0.04 7.69 7.79 1aovA1 GLY 504 H -0.12 -0.07 0.12 -0.55 8.43 7.81 1aovA1 GLY 504 HA2 -0.06 0.14 0.33 -0.51 4.01 3.92 1aovA1 GLY 504 HA3 -0.05 0.06 0.16 -0.51 4.01 3.67 1aovA1 SER 505 H -0.04 0.01 -0.06 -0.55 8.46 7.82 1aovA1 SER 505 HA -0.07 0.01 0.13 -0.75 4.49 3.80 1aovA1 SER 505 HB2 -0.05 0.02 0.16 -0.04 3.95 4.04 1aovA1 SER 505 HB3 -0.08 -0.00 0.04 -0.04 3.93 3.85 1aovA1 GLY 506 H -0.10 0.21 0.12 -0.55 8.43 8.11 1aovA1 GLY 506 HA2 -0.08 0.01 0.31 -0.51 4.01 3.74 1aovA1 GLY 506 HA3 -0.05 -0.01 0.63 -0.51 4.01 4.07 1aovA1 GLU 507 H -0.04 0.03 0.12 -0.55 8.60 8.17 1aovA1 GLU 507 HA -0.05 0.35 0.19 -0.75 4.29 4.02 1aovA1 GLU 507 HB2 -0.03 0.08 -0.05 -0.04 2.09 2.05 1aovA1 GLU 507 HB3 -0.02 -0.07 0.00 -0.04 1.99 1.86 1aovA1 GLU 507 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.32 1aovA1 GLU 507 HG3 -0.01 -0.08 0.11 -0.04 2.34 2.32 1aovA1 ASN 508 H -0.03 0.46 0.08 -0.55 8.53 8.49 1aovA1 ASN 508 HA -0.02 0.18 0.76 -0.75 4.76 4.93 1aovA1 ASN 508 HB2 -0.02 -0.05 0.26 -0.04 2.88 3.02 1aovA1 ASN 508 HB3 -0.02 0.01 0.12 -0.04 2.79 2.87 1aovA1 ASN 508 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 1aovA1 ASN 508 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 1aovA1 LEU 509 H -0.02 0.41 0.00 -0.55 8.37 8.22 1aovA1 LEU 509 HA -0.01 0.07 0.35 -0.75 4.35 4.00 1aovA1 LEU 509 HB2 -0.01 0.02 0.01 -0.04 1.64 1.63 1aovA1 LEU 509 HB3 -0.01 -0.03 -0.36 -0.04 1.64 1.20 1aovA1 LEU 509 HG -0.01 -0.01 0.03 -0.04 1.64 1.62 1aovA1 LEU 509 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 1aovA1 LEU 509 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.84 1aovA1 LEU 510 H -0.01 0.29 0.35 -0.55 8.37 8.45 1aovA1 LEU 510 HA -0.00 -0.01 0.32 -0.75 4.35 3.90 1aovA1 LEU 510 HB2 -0.02 0.10 0.23 -0.04 1.64 1.91 1aovA1 LEU 510 HB3 0.01 -0.02 0.21 -0.04 1.64 1.80 1aovA1 LEU 510 HG 0.01 -0.04 0.09 -0.04 1.64 1.66 1aovA1 LEU 510 HD13 -0.00 -0.01 0.11 -0.04 0.93 0.98 1aovA1 LEU 510 HD23 -0.03 0.05 0.12 -0.04 0.89 0.99 1aovA1 GLU 511 H -0.01 0.05 0.14 -0.55 8.60 8.23 1aovA1 GLU 511 HA -0.02 0.19 0.71 -0.75 4.29 4.42 1aovA1 GLU 511 HB2 0.03 0.14 0.20 -0.04 2.09 2.42 1aovA1 GLU 511 HB3 -0.02 -0.12 0.11 -0.04 1.99 1.92 1aovA1 GLU 511 HG2 -0.02 -0.01 -0.07 -0.04 2.34 2.20 1aovA1 GLU 511 HG3 0.01 0.08 -0.45 -0.04 2.34 1.93 1aovA1 LYS 512 H -0.02 0.30 0.07 -0.55 8.42 8.21 1aovA1 LYS 512 HA -0.03 0.05 -0.06 -0.75 4.32 3.52 1aovA1 LYS 512 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 1aovA1 LYS 512 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.77 1aovA1 LYS 512 HG2 -0.00 -0.01 -0.13 -0.04 1.46 1.27 1aovA1 LYS 512 HG3 -0.01 0.06 -0.09 -0.04 1.46 1.37 1aovA1 LYS 512 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 1aovA1 LYS 512 HD3 0.00 -0.07 -0.04 -0.04 1.68 1.53 1aovA1 LYS 512 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 1aovA1 LYS 512 HE3 0.02 0.10 -0.04 -0.04 2.99 3.02 1aovA1 CYS 513 H -0.03 0.04 -0.24 -0.55 8.50 7.73 1aovA1 CYS 513 HA -0.01 0.17 0.96 -0.75 4.58 4.94 1aovA1 CYS 513 HB2 -0.01 0.07 -0.25 -0.04 2.97 2.74 1aovA1 CYS 513 HB3 -0.02 0.04 0.08 -0.04 2.97 3.03 1aovA1 VAL 514 H -0.06 0.36 0.02 -0.55 8.24 8.02 1aovA1 VAL 514 HA -0.10 0.13 0.58 -0.75 4.13 3.99 1aovA1 VAL 514 HB -0.08 0.09 0.03 -0.04 2.12 2.11 1aovA1 VAL 514 HG13 -0.16 -0.02 -0.26 -0.04 0.97 0.50 1aovA1 VAL 514 HG23 -0.07 -0.01 -0.11 -0.04 0.95 0.72 1aovA1 ALA 515 H -0.16 0.23 0.07 -0.55 8.40 8.00 1aovA1 ALA 515 HA -0.39 0.10 0.80 -0.75 4.34 4.10 1aovA1 ALA 515 HB3 -0.11 0.02 0.03 -0.04 1.41 1.31 1aovA1 SER 516 H -0.66 0.60 -0.10 -0.55 8.46 7.76 1aovA1 SER 516 HA -0.61 0.10 0.13 -0.75 4.49 3.36 1aovA1 SER 516 HB2 -0.20 -0.00 0.06 -0.04 3.95 3.76 1aovA1 SER 516 HB3 -0.26 0.24 0.14 -0.04 3.93 4.01 1aovA1 SER 517 H -0.01 0.20 0.06 -0.55 8.46 8.16 1aovA1 SER 517 HA 0.16 0.15 0.48 -0.75 4.49 4.53 1aovA1 SER 517 HB2 0.12 0.04 0.09 -0.04 3.95 4.16 1aovA1 SER 517 HB3 0.12 0.07 0.17 -0.04 3.93 4.25 1aovA1 HIS 518 H 0.03 0.19 -0.95 -0.55 8.41 7.14 1aovA1 HIS 518 HA -0.04 0.18 0.71 -0.75 4.63 4.72 1aovA1 HIS 518 HB2 -0.08 -0.03 -0.05 -0.04 3.26 3.06 1aovA1 HIS 518 HB3 -0.06 -0.03 0.16 -0.04 3.20 3.23 1aovA1 HIS 518 HD2 -0.04 -0.09 -0.37 -0.04 6.97 6.44 1aovA1 HIS 518 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.69 1aovA1 GLU 519 H 0.01 0.23 -0.06 -0.55 8.60 8.23 1aovA1 GLU 519 HA -0.05 0.07 0.65 -0.75 4.29 4.20 1aovA1 GLU 519 HB2 -0.05 0.03 0.09 -0.04 2.09 2.12 1aovA1 GLU 519 HB3 -0.04 0.15 0.22 -0.04 1.99 2.27 1aovA1 GLU 519 HG2 0.04 0.10 -0.00 -0.04 2.34 2.44 1aovA1 GLU 519 HG3 0.06 -0.26 -0.24 -0.04 2.34 1.86 1aovA1 LYS 520 H -0.18 0.27 0.19 -0.55 8.42 8.15 1aovA1 LYS 520 HA -0.14 0.04 0.33 -0.75 4.32 3.79 1aovA1 LYS 520 HB2 -0.32 0.40 0.16 -0.04 1.87 2.07 1aovA1 LYS 520 HB3 -0.92 -0.06 0.08 -0.04 1.79 0.84 1aovA1 LYS 520 HG2 -0.26 -0.04 0.09 -0.04 1.46 1.20 1aovA1 LYS 520 HG3 -0.17 -0.15 0.14 -0.04 1.46 1.23 1aovA1 LYS 520 HD2 -0.26 0.36 0.06 -0.04 1.69 1.81 1aovA1 LYS 520 HD3 -0.40 -0.01 -0.02 -0.04 1.68 1.21 1aovA1 LYS 520 HE2 -0.07 -0.07 0.01 -0.04 2.99 2.82 1aovA1 LYS 520 HE3 -0.08 -0.12 0.03 -0.04 2.99 2.78 1aovA1 TYR 521 H -0.11 0.02 -0.15 -0.55 8.29 7.50 1aovA1 TYR 521 HA -0.11 0.27 0.76 -0.75 4.56 4.73 1aovA1 TYR 521 HB2 -0.01 -0.03 -0.01 -0.04 3.06 2.97 1aovA1 TYR 521 HB3 -0.06 0.01 -0.09 -0.04 2.98 2.80 1aovA1 TYR 521 HD2 -0.11 0.05 -0.16 -0.04 7.15 6.89 1aovA1 TYR 521 HE2 -0.09 0.22 -0.17 -0.04 6.85 6.77 1aovA1 TYR 522 H 0.15 0.34 -0.32 -0.55 8.29 7.91 1aovA1 TYR 522 HA 0.01 0.20 0.49 -0.75 4.56 4.50 1aovA1 TYR 522 HB2 -0.01 0.03 0.04 -0.04 3.06 3.08 1aovA1 TYR 522 HB3 -0.02 0.05 0.00 -0.04 2.98 2.98 1aovA1 TYR 522 HD2 -0.02 0.04 -0.09 -0.04 7.15 7.04 1aovA1 TYR 522 HE2 -0.04 -0.00 0.01 -0.04 6.85 6.77 1aovA1 GLY 523 H -0.73 0.55 0.33 -0.55 8.43 8.03 1aovA1 GLY 523 HA2 -0.80 0.06 0.37 -0.51 4.01 3.14 1aovA1 GLY 523 HA3 -0.52 0.06 0.63 -0.51 4.01 3.67 1aovA1 TYR 524 H -0.43 0.15 0.17 -0.55 8.29 7.63 1aovA1 TYR 524 HA -0.06 0.13 0.47 -0.75 4.56 4.34 1aovA1 TYR 524 HB2 -0.06 0.02 0.14 -0.04 3.06 3.12 1aovA1 TYR 524 HB3 -0.05 0.02 0.05 -0.04 2.98 2.96 1aovA1 TYR 524 HD2 -0.05 0.08 0.08 -0.04 7.15 7.22 1aovA1 TYR 524 HE2 -0.04 -0.00 0.02 -0.04 6.85 6.79 1aovA1 THR 525 H 0.05 0.07 -0.01 -0.55 8.28 7.84 1aovA1 THR 525 HA 0.09 0.08 0.28 -0.75 4.39 4.08 1aovA1 THR 525 HB 0.04 0.04 0.06 -0.04 4.32 4.42 1aovA1 THR 525 HG23 0.22 0.03 -0.13 -0.04 1.22 1.29 1aovA1 GLY 526 H -0.06 0.21 -0.50 -0.55 8.43 7.53 1aovA1 GLY 526 HA2 -0.12 0.09 0.18 -0.51 4.01 3.65 1aovA1 GLY 526 HA3 -0.01 0.04 -0.34 -0.51 4.01 3.19 1aovA1 ALA 527 H -0.06 0.38 -0.51 -0.55 8.40 7.66 1aovA1 ALA 527 HA -0.14 -0.01 0.37 -0.75 4.34 3.80 1aovA1 ALA 527 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.34 1aovA1 LEU 528 H -0.09 0.57 -0.16 -0.55 8.37 8.14 1aovA1 LEU 528 HA -0.20 -0.02 0.28 -0.75 4.35 3.66 1aovA1 LEU 528 HB2 -0.02 -0.07 -0.03 -0.04 1.64 1.48 1aovA1 LEU 528 HB3 0.04 0.12 0.06 -0.04 1.64 1.82 1aovA1 LEU 528 HG 0.22 0.03 -0.21 -0.04 1.64 1.63 1aovA1 LEU 528 HD13 -0.40 -0.02 -0.09 -0.04 0.93 0.37 1aovA1 LEU 528 HD23 0.19 -0.02 -0.13 -0.04 0.89 0.89 1aovA1 ARG 529 H -0.52 0.54 -0.26 -0.55 8.46 7.67 1aovA1 ARG 529 HA -0.84 0.02 0.42 -0.75 4.34 3.19 1aovA1 ARG 529 HB2 -2.49 -0.08 0.02 -0.04 1.90 -0.69 1aovA1 ARG 529 HB3 -0.65 0.25 0.12 -0.04 1.80 1.48 1aovA1 ARG 529 HG2 -0.30 -0.00 -0.20 -0.04 1.67 1.12 1aovA1 ARG 529 HG3 -1.07 -0.07 -0.01 -0.04 1.67 0.48 1aovA1 ARG 529 HD2 -1.33 -0.09 -0.03 -0.04 3.22 1.74 1aovA1 ARG 529 HD3 -0.40 0.16 -0.01 -0.04 3.22 2.93 1aovA1 CYS 530 H -0.36 0.48 -0.18 -0.55 8.50 7.89 1aovA1 CYS 530 HA -0.91 -0.03 0.54 -0.75 4.58 3.42 1aovA1 CYS 530 HB2 -0.75 0.01 0.04 -0.04 2.97 2.23 1aovA1 CYS 530 HB3 -0.38 0.16 0.16 -0.04 2.97 2.86 1aovA1 LEU 531 H -0.26 0.43 -0.24 -0.55 8.37 7.75 1aovA1 LEU 531 HA -0.18 -0.00 0.19 -0.75 4.35 3.61 1aovA1 LEU 531 HB2 -0.25 0.03 0.03 -0.04 1.64 1.42 1aovA1 LEU 531 HB3 -0.13 0.04 -0.22 -0.04 1.64 1.29 1aovA1 LEU 531 HG -0.22 -0.10 -0.24 -0.04 1.64 1.04 1aovA1 LEU 531 HD13 -0.35 -0.03 -0.31 -0.04 0.93 0.20 1aovA1 LEU 531 HD23 -0.08 0.01 -0.22 -0.04 0.89 0.56 1aovA1 VAL 532 H -0.09 0.20 -0.35 -0.55 8.24 7.45 1aovA1 VAL 532 HA 0.12 0.02 0.31 -0.75 4.13 3.83 1aovA1 VAL 532 HB 0.06 0.09 0.19 -0.04 2.12 2.42 1aovA1 VAL 532 HG13 0.39 -0.02 -0.12 -0.04 0.97 1.18 1aovA1 VAL 532 HG23 0.39 -0.01 -0.03 -0.04 0.95 1.26 1aovA1 GLU 533 H -0.08 0.44 0.05 -0.55 8.60 8.46 1aovA1 GLU 533 HA 0.06 0.06 0.67 -0.75 4.29 4.33 1aovA1 GLU 533 HB2 0.07 -0.03 0.12 -0.04 2.09 2.21 1aovA1 GLU 533 HB3 0.11 -0.02 0.04 -0.04 1.99 2.08 1aovA1 GLU 533 HG2 0.11 -0.00 -0.01 -0.04 2.34 2.40 1aovA1 GLU 533 HG3 0.08 0.05 -0.01 -0.04 2.34 2.41 1aovA1 GLN 534 H -0.14 0.22 -0.11 -0.55 8.47 7.88 1aovA1 GLN 534 HA -0.02 0.26 1.14 -0.75 4.36 4.99 1aovA1 GLN 534 HB2 -0.09 -0.08 -0.04 -0.04 2.15 1.90 1aovA1 GLN 534 HB3 -0.04 -0.05 -0.21 -0.04 2.02 1.68 1aovA1 GLN 534 HG2 0.03 -0.02 -0.11 -0.04 2.40 2.26 1aovA1 GLN 534 HG3 0.02 0.14 -0.18 -0.04 2.39 2.33 1aovA1 GLN 534 HE21 0.13 -0.05 -0.08 -0.04 6.97 6.93 1aovA1 GLN 534 HE22 0.06 0.24 -0.25 -0.04 7.69 7.70 1aovA1 GLY 535 H -0.21 0.39 0.18 -0.55 8.43 8.24 1aovA1 GLY 535 HA2 -0.12 -0.06 0.42 -0.51 4.01 3.75 1aovA1 GLY 535 HA3 -0.19 -0.10 0.18 -0.51 4.01 3.40 1aovA1 ASP 536 H -0.12 0.50 0.43 -0.55 8.40 8.67 1aovA1 ASP 536 HA -0.05 0.14 0.76 -0.75 4.63 4.73 1aovA1 ASP 536 HB2 -0.05 0.02 0.23 -0.04 2.71 2.87 1aovA1 ASP 536 HB3 -0.02 -0.03 0.12 -0.04 2.70 2.73 1aovA1 VAL 537 H -0.24 0.32 0.38 -0.55 8.24 8.15 1aovA1 VAL 537 HA -0.21 0.34 1.14 -0.75 4.13 4.65 1aovA1 VAL 537 HB -0.53 -0.09 -0.01 -0.04 2.12 1.45 1aovA1 VAL 537 HG13 -0.22 0.03 -0.04 -0.04 0.97 0.69 1aovA1 VAL 537 HG23 0.05 0.02 -0.17 -0.04 0.95 0.81 1aovA1 ALA 538 H -0.35 0.80 0.35 -0.55 8.40 8.65 1aovA1 ALA 538 HA -0.37 0.22 0.95 -0.75 4.34 4.37 1aovA1 ALA 538 HB3 -0.21 -0.03 -0.07 -0.04 1.41 1.06 1aovA1 PHE 539 H -0.14 0.39 0.31 -0.55 8.34 8.35 1aovA1 PHE 539 HA 0.02 0.25 1.03 -0.75 4.62 5.17 1aovA1 PHE 539 HB2 -0.03 -0.06 0.38 -0.04 3.15 3.39 1aovA1 PHE 539 HB3 0.05 0.13 0.19 -0.04 3.06 3.39 1aovA1 PHE 539 HD2 -0.35 0.04 -0.00 -0.04 7.28 6.92 1aovA1 PHE 539 HE2 0.10 -0.01 -0.10 -0.04 7.38 7.34 1aovA1 PHE 539 HZ 0.54 0.03 -0.11 -0.04 7.32 7.73 1aovA1 ILE 540 H 0.12 0.73 0.36 -0.55 8.25 8.92 1aovA1 ILE 540 HA 0.19 -0.07 0.61 -0.75 4.18 4.15 1aovA1 ILE 540 HB 0.03 0.02 -0.70 -0.04 1.89 1.20 1aovA1 ILE 540 HG12 0.02 -0.10 0.09 -0.04 1.49 1.47 1aovA1 ILE 540 HG13 0.39 -0.08 0.22 -0.04 1.21 1.70 1aovA1 ILE 540 HG23 -0.05 0.09 -0.19 -0.04 0.93 0.74 1aovA1 ILE 540 HD13 0.08 0.03 -0.01 -0.04 0.88 0.94 1aovA1 LYS 541 H -0.35 0.06 0.17 -0.55 8.42 7.75 1aovA1 LYS 541 HA -0.02 0.34 0.85 -0.75 4.32 4.74 1aovA1 LYS 541 HB2 -0.15 0.03 0.08 -0.04 1.87 1.79 1aovA1 LYS 541 HB3 -0.26 0.01 0.07 -0.04 1.79 1.57 1aovA1 LYS 541 HG2 -1.91 -0.03 0.08 -0.04 1.46 -0.44 1aovA1 LYS 541 HG3 -0.64 -0.14 -0.03 -0.04 1.46 0.61 1aovA1 LYS 541 HD2 -0.49 0.05 -0.01 -0.04 1.69 1.19 1aovA1 LYS 541 HD3 -0.81 0.01 0.02 -0.04 1.68 0.86 1aovA1 LYS 541 HE2 -0.40 -0.02 -0.00 -0.04 2.99 2.54 1aovA1 LYS 541 HE3 -0.43 -0.03 -0.05 -0.04 2.99 2.44 1aovA1 HIS 542 H 0.09 0.24 0.05 -0.55 8.41 8.25 1aovA1 HIS 542 HA -0.52 0.10 0.20 -0.75 4.63 3.66 1aovA1 HIS 542 HB2 -2.78 0.09 0.07 -0.04 3.26 0.60 1aovA1 HIS 542 HB3 -0.57 0.11 0.09 -0.04 3.20 2.78 1aovA1 HIS 542 HD2 -0.07 -0.19 -0.10 -0.04 6.97 6.57 1aovA1 HIS 542 HE1 0.09 0.03 -0.10 -0.04 7.75 7.72 1aovA1 SER 543 H -0.40 0.00 -0.50 -0.55 8.46 7.02 1aovA1 SER 543 HA -0.34 0.26 0.88 -0.75 4.49 4.54 1aovA1 SER 543 HB2 -0.20 0.05 -0.05 -0.04 3.95 3.71 1aovA1 SER 543 HB3 -0.38 0.09 -0.02 -0.04 3.93 3.58 1aovA1 THR 544 H -0.21 0.40 -0.14 -0.55 8.28 7.79 1aovA1 THR 544 HA -0.05 0.03 0.03 -0.75 4.39 3.64 1aovA1 THR 544 HB -0.06 0.07 -0.06 -0.04 4.32 4.23 1aovA1 THR 544 HG23 0.03 0.00 -0.24 -0.04 1.22 0.98 1aovA1 VAL 545 H 0.00 0.17 -0.31 -0.55 8.24 7.55 1aovA1 VAL 545 HA 0.06 0.08 0.34 -0.75 4.13 3.86 1aovA1 VAL 545 HB 0.12 -0.01 0.05 -0.04 2.12 2.25 1aovA1 VAL 545 HG13 0.30 0.01 -0.02 -0.04 0.97 1.21 1aovA1 VAL 545 HG23 0.06 0.02 -0.05 -0.04 0.95 0.94 1aovA1 GLY 546 H 0.03 0.17 -0.34 -0.55 8.43 7.74 1aovA1 GLY 546 HA2 0.04 -0.05 0.12 -0.51 4.01 3.62 1aovA1 GLY 546 HA3 0.03 0.05 0.29 -0.51 4.01 3.87 1aovA1 GLU 547 H 0.03 0.25 -0.22 -0.55 8.60 8.11 1aovA1 GLU 547 HA 0.00 0.16 0.56 -0.75 4.29 4.26 1aovA1 GLU 547 HB2 -0.02 0.21 -0.20 -0.04 2.09 2.05 1aovA1 GLU 547 HB3 0.02 -0.08 -0.11 -0.04 1.99 1.78 1aovA1 GLU 547 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.37 1aovA1 GLU 547 HG3 -0.03 0.14 0.05 -0.04 2.34 2.46 1aovA1 ASN 548 H 0.05 0.20 0.29 -0.55 8.53 8.53 1aovA1 ASN 548 HA 0.01 0.23 0.96 -0.75 4.76 5.21 1aovA1 ASN 548 HB2 0.16 0.09 0.08 -0.04 2.88 3.18 1aovA1 ASN 548 HB3 0.04 -0.04 0.07 -0.04 2.79 2.82 1aovA1 ASN 548 HD21 0.15 -0.15 -0.11 -0.04 7.03 6.88 1aovA1 ASN 548 HD22 0.18 0.14 -0.04 -0.04 7.74 7.98 1aovA1 VAL 549 H 0.05 0.16 0.17 -0.55 8.24 8.07 1aovA1 VAL 549 HA -0.02 0.19 0.25 -0.75 4.13 3.79 1aovA1 VAL 549 HB 0.13 0.21 0.13 -0.04 2.12 2.56 1aovA1 VAL 549 HG13 0.04 -0.03 0.03 -0.04 0.97 0.97 1aovA1 VAL 549 HG23 0.18 0.01 -0.37 -0.04 0.95 0.73 1aovA1 SER 550 H -0.00 0.04 0.00 -0.55 8.46 7.95 1aovA1 SER 550 HA -0.04 0.25 0.27 -0.75 4.49 4.21 1aovA1 SER 550 HB2 -0.01 -0.01 0.20 -0.04 3.95 4.08 1aovA1 SER 550 HB3 -0.02 0.07 0.10 -0.04 3.93 4.04 1aovA1 GLY 551 H -0.06 0.52 0.48 -0.55 8.43 8.84 1aovA1 GLY 551 HA2 -0.05 0.08 0.28 -0.51 4.01 3.80 1aovA1 GLY 551 HA3 -0.03 -0.02 0.23 -0.51 4.01 3.68 1aovA1 SER 552 H -0.05 0.22 -0.68 -0.55 8.46 7.40 1aovA1 SER 552 HA -0.02 0.17 0.75 -0.75 4.49 4.64 1aovA1 SER 552 HB2 -0.01 -0.10 -0.88 -0.04 3.95 2.91 1aovA1 SER 552 HB3 -0.01 0.04 -0.28 -0.04 3.93 3.64 1aovA1 ASN 553 H -0.09 0.63 0.11 -0.55 8.53 8.63 1aovA1 ASN 553 HA -0.03 0.12 0.82 -0.75 4.76 4.92 1aovA1 ASN 553 HB2 -0.00 -0.02 0.15 -0.04 2.88 2.97 1aovA1 ASN 553 HB3 -0.26 0.15 0.24 -0.04 2.79 2.88 1aovA1 ASN 553 HD21 0.45 -0.03 -0.03 -0.04 7.03 7.37 1aovA1 ASN 553 HD22 0.19 0.04 -0.02 -0.04 7.74 7.91 1aovA1 LYS 554 H -0.05 0.18 -0.01 -0.55 8.42 7.99 1aovA1 LYS 554 HA -0.12 0.26 0.80 -0.75 4.32 4.51 1aovA1 LYS 554 HB2 -0.03 -0.03 0.14 -0.04 1.87 1.90 1aovA1 LYS 554 HB3 -0.05 0.00 0.12 -0.04 1.79 1.82 1aovA1 LYS 554 HG2 -0.05 0.06 -0.25 -0.04 1.46 1.17 1aovA1 LYS 554 HG3 -0.04 0.04 -0.34 -0.04 1.46 1.08 1aovA1 LYS 554 HD2 -0.02 0.07 -0.08 -0.04 1.69 1.61 1aovA1 LYS 554 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 1aovA1 LYS 554 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.91 1aovA1 LYS 554 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1aovA1 ASP 555 H -0.31 0.16 -0.27 -0.55 8.40 7.44 1aovA1 ASP 555 HA -0.03 0.30 1.10 -0.75 4.63 5.24 1aovA1 ASP 555 HB2 0.01 0.00 0.04 -0.04 2.71 2.72 1aovA1 ASP 555 HB3 0.15 -0.11 -0.01 -0.04 2.70 2.70 1aovA1 ASP 556 H 0.03 0.18 0.12 -0.55 8.40 8.18 1aovA1 ASP 556 HA -0.06 0.09 0.24 -0.75 4.63 4.15 1aovA1 ASP 556 HB2 0.08 -0.01 0.15 -0.04 2.71 2.88 1aovA1 ASP 556 HB3 0.04 0.07 0.06 -0.04 2.70 2.82 1aovA1 TRP 557 H 0.31 0.05 -0.14 -0.55 7.97 7.65 1aovA1 TRP 557 HA 0.04 0.10 0.28 -0.75 4.62 4.29 1aovA1 TRP 557 HB2 0.06 0.09 0.01 -0.04 3.23 3.35 1aovA1 TRP 557 HB3 0.05 -0.01 0.06 -0.04 3.23 3.29 1aovA1 TRP 557 HD1 0.04 -0.05 -0.03 -0.04 7.22 7.14 1aovA1 TRP 557 HE1 0.04 -0.01 -0.05 -0.04 10.20 10.13 1aovA1 TRP 557 HE3 0.07 0.06 -0.26 -0.04 7.59 7.42 1aovA1 TRP 557 HZ2 0.03 -0.04 -0.07 -0.04 7.44 7.32 1aovA1 TRP 557 HZ3 0.06 0.05 -0.26 -0.04 7.13 6.93 1aovA1 TRP 557 HH2 0.02 -0.03 -0.13 -0.04 7.19 7.01 1aovA1 ALA 558 H -1.09 0.10 -0.45 -0.55 8.40 6.41 1aovA1 ALA 558 HA -0.56 0.12 0.56 -0.75 4.34 3.70 1aovA1 ALA 558 HB3 -1.39 -0.01 0.05 -0.04 1.41 0.02 1aovA1 LYS 559 H -0.22 0.31 -0.13 -0.55 8.42 7.83 1aovA1 LYS 559 HA -0.14 0.02 0.22 -0.75 4.32 3.67 1aovA1 LYS 559 HB2 -0.08 0.14 0.12 -0.04 1.87 2.01 1aovA1 LYS 559 HB3 -0.06 -0.01 0.00 -0.04 1.79 1.68 1aovA1 LYS 559 HG2 -0.06 -0.01 0.01 -0.04 1.46 1.37 1aovA1 LYS 559 HG3 -0.09 -0.02 -0.06 -0.04 1.46 1.26 1aovA1 LYS 559 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.52 1aovA1 LYS 559 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 1aovA1 LYS 559 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 1aovA1 LYS 559 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.84 1aovA1 GLY 560 H -0.06 0.14 -0.18 -0.55 8.43 7.79 1aovA1 GLY 560 HA2 -0.05 0.14 0.76 -0.51 4.01 4.35 1aovA1 GLY 560 HA3 -0.04 -0.06 0.34 -0.51 4.01 3.74 1aovA1 LEU 561 H -0.10 0.67 -0.11 -0.55 8.37 8.28 1aovA1 LEU 561 HA -0.07 0.09 0.73 -0.75 4.35 4.34 1aovA1 LEU 561 HB2 -0.09 0.15 0.18 -0.04 1.64 1.84 1aovA1 LEU 561 HB3 0.06 -0.13 -0.02 -0.04 1.64 1.51 1aovA1 LEU 561 HG -0.04 0.06 0.02 -0.04 1.64 1.64 1aovA1 LEU 561 HD13 0.15 -0.02 -0.06 -0.04 0.93 0.95 1aovA1 LEU 561 HD23 0.14 0.00 -0.05 -0.04 0.89 0.94 1aovA1 THR 562 H -0.15 0.27 0.24 -0.55 8.28 8.09 1aovA1 THR 562 HA -0.04 0.05 0.66 -0.75 4.39 4.30 1aovA1 THR 562 HB -0.07 0.12 -0.14 -0.04 4.32 4.19 1aovA1 THR 562 HG23 -0.07 -0.03 -0.09 -0.04 1.22 0.99 1aovA1 ARG 563 H -0.02 0.17 0.15 -0.55 8.46 8.19 1aovA1 ARG 563 HA 0.00 0.09 0.14 -0.75 4.34 3.81 1aovA1 ARG 563 HB2 0.01 0.03 0.08 -0.04 1.90 1.98 1aovA1 ARG 563 HB3 0.05 -0.01 0.12 -0.04 1.80 1.91 1aovA1 ARG 563 HG2 -0.00 -0.03 0.16 -0.04 1.67 1.75 1aovA1 ARG 563 HG3 -0.02 0.04 0.09 -0.04 1.67 1.74 1aovA1 ARG 563 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 1aovA1 ARG 563 HD3 0.01 0.03 0.04 -0.04 3.22 3.26 1aovA1 ASP 564 H -0.08 0.12 -0.14 -0.55 8.40 7.75 1aovA1 ASP 564 HA -0.06 0.09 0.40 -0.75 4.63 4.31 1aovA1 ASP 564 HB2 -0.05 0.03 0.11 -0.04 2.71 2.76 1aovA1 ASP 564 HB3 -0.05 -0.06 0.09 -0.04 2.70 2.63 1aovA1 ASP 565 H -0.29 0.40 -0.33 -0.55 8.40 7.64 1aovA1 ASP 565 HA -0.26 0.04 0.52 -0.75 4.63 4.18 1aovA1 ASP 565 HB2 -1.23 0.02 0.05 -0.04 2.71 1.52 1aovA1 ASP 565 HB3 -0.76 -0.02 0.11 -0.04 2.70 1.99 1aovA1 PHE 566 H -0.12 0.44 -0.17 -0.55 8.34 7.94 1aovA1 PHE 566 HA 0.00 0.33 1.21 -0.75 4.62 5.41 1aovA1 PHE 566 HB2 0.02 -0.14 0.11 -0.04 3.15 3.09 1aovA1 PHE 566 HB3 0.02 0.04 0.07 -0.04 3.06 3.14 1aovA1 PHE 566 HD2 0.02 0.09 -0.06 -0.04 7.28 7.30 1aovA1 PHE 566 HE2 0.06 -0.01 -0.13 -0.04 7.38 7.25 1aovA1 PHE 566 HZ 0.12 0.03 -0.10 -0.04 7.32 7.33 1aovA1 GLU 567 H 0.15 0.33 0.12 -0.55 8.60 8.65 1aovA1 GLU 567 HA 0.04 0.15 1.23 -0.75 4.29 4.95 1aovA1 GLU 567 HB2 0.05 0.08 -0.02 -0.04 2.09 2.16 1aovA1 GLU 567 HB3 0.02 -0.02 0.02 -0.04 1.99 1.96 1aovA1 GLU 567 HG2 -0.00 0.06 -0.06 -0.04 2.34 2.30 1aovA1 GLU 567 HG3 0.01 -0.00 -0.24 -0.04 2.34 2.07 1aovA1 LEU 568 H -0.01 0.56 0.24 -0.55 8.37 8.61 1aovA1 LEU 568 HA 0.04 0.25 0.88 -0.75 4.35 4.77 1aovA1 LEU 568 HB2 -0.06 -0.09 -0.10 -0.04 1.64 1.35 1aovA1 LEU 568 HB3 -0.02 0.06 -0.21 -0.04 1.64 1.42 1aovA1 LEU 568 HG 0.13 -0.00 -0.12 -0.04 1.64 1.61 1aovA1 LEU 568 HD13 0.07 -0.01 -0.30 -0.04 0.93 0.65 1aovA1 LEU 568 HD23 -0.33 0.07 -0.20 -0.04 0.89 0.39 1aovA1 LEU 569 H 0.04 0.58 0.28 -0.55 8.37 8.73 1aovA1 LEU 569 HA 0.06 0.16 0.77 -0.75 4.35 4.59 1aovA1 LEU 569 HB2 0.15 0.03 0.21 -0.04 1.64 1.98 1aovA1 LEU 569 HB3 0.24 -0.03 -0.04 -0.04 1.64 1.77 1aovA1 LEU 569 HG 0.10 0.04 -0.20 -0.04 1.64 1.55 1aovA1 LEU 569 HD13 0.29 -0.02 -0.22 -0.04 0.93 0.94 1aovA1 LEU 569 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.86 1aovA1 CYS 570 H -0.00 0.74 0.28 -0.55 8.50 8.97 1aovA1 CYS 570 HA -0.14 0.10 0.71 -0.75 4.58 4.49 1aovA1 CYS 570 HB2 -0.04 -0.13 -0.13 -0.04 2.97 2.63 1aovA1 CYS 570 HB3 -0.11 -0.04 0.02 -0.04 2.97 2.80 1aovA1 THR 571 H -0.25 0.23 0.12 -0.55 8.28 7.83 1aovA1 THR 571 HA -0.67 0.07 0.33 -0.75 4.39 3.37 1aovA1 THR 571 HB -0.16 0.04 0.01 -0.04 4.32 4.17 1aovA1 THR 571 HG23 -0.58 0.02 0.04 -0.04 1.22 0.66 1aovA1 ASN 572 H -0.08 0.07 -0.09 -0.55 8.53 7.87 1aovA1 ASN 572 HA 0.02 0.12 0.38 -0.75 4.76 4.52 1aovA1 ASN 572 HB2 -0.01 0.05 0.12 -0.04 2.88 3.00 1aovA1 ASN 572 HB3 -0.04 0.03 0.10 -0.04 2.79 2.84 1aovA1 ASN 572 HD21 -0.03 0.00 -0.05 -0.04 7.03 6.91 1aovA1 ASN 572 HD22 -0.03 0.05 -0.01 -0.04 7.74 7.71 1aovA1 GLY 573 H 0.06 0.40 -0.72 -0.55 8.43 7.62 1aovA1 GLY 573 HA2 0.15 -0.12 0.35 -0.51 4.01 3.88 1aovA1 GLY 573 HA3 0.07 0.20 0.83 -0.51 4.01 4.60 1aovA1 LYS 574 H 0.02 -0.00 -0.32 -0.55 8.42 7.56 1aovA1 LYS 574 HA 0.02 0.16 0.54 -0.75 4.32 4.29 1aovA1 LYS 574 HB2 -0.01 -0.06 -0.02 -0.04 1.87 1.74 1aovA1 LYS 574 HB3 -0.01 0.03 0.15 -0.04 1.79 1.92 1aovA1 LYS 574 HG2 0.00 0.04 -0.00 -0.04 1.46 1.46 1aovA1 LYS 574 HG3 0.01 0.01 -0.11 -0.04 1.46 1.33 1aovA1 LYS 574 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 1aovA1 LYS 574 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1aovA1 LYS 574 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1aovA1 LYS 574 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1aovA1 ARG 575 H -0.00 0.19 0.21 -0.55 8.46 8.31 1aovA1 ARG 575 HA 0.00 0.20 1.08 -0.75 4.34 4.87 1aovA1 ARG 575 HB2 0.01 -0.06 0.04 -0.04 1.90 1.84 1aovA1 ARG 575 HB3 0.01 0.00 0.12 -0.04 1.80 1.89 1aovA1 ARG 575 HG2 0.05 -0.01 -0.06 -0.04 1.67 1.61 1aovA1 ARG 575 HG3 0.04 -0.01 -0.14 -0.04 1.67 1.52 1aovA1 ARG 575 HD2 0.02 -0.06 -0.03 -0.04 3.22 3.11 1aovA1 ARG 575 HD3 0.03 -0.03 -0.07 -0.04 3.22 3.10 1aovA1 ALA 576 H -0.02 0.40 0.33 -0.55 8.40 8.56 1aovA1 ALA 576 HA -0.04 0.11 0.58 -0.75 4.34 4.24 1aovA1 ALA 576 HB3 -0.08 0.02 -0.07 -0.04 1.41 1.23 1aovA1 LYS 577 H -0.09 0.15 0.15 -0.55 8.42 8.08 1aovA1 LYS 577 HA -0.05 0.17 0.54 -0.75 4.32 4.22 1aovA1 LYS 577 HB2 -0.06 0.05 0.10 -0.04 1.87 1.92 1aovA1 LYS 577 HB3 -0.11 -0.02 0.02 -0.04 1.79 1.64 1aovA1 LYS 577 HG2 -0.06 0.03 -0.03 -0.04 1.46 1.36 1aovA1 LYS 577 HG3 -0.06 -0.19 -0.06 -0.04 1.46 1.11 1aovA1 LYS 577 HD2 -0.04 0.06 0.03 -0.04 1.69 1.70 1aovA1 LYS 577 HD3 -0.04 0.02 0.00 -0.04 1.68 1.62 1aovA1 LYS 577 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.88 1aovA1 LYS 577 HE3 -0.03 -0.07 -0.06 -0.04 2.99 2.79 1aovA1 THR 578 H -0.02 0.44 0.28 -0.55 8.28 8.42 1aovA1 THR 578 HA -0.13 0.08 0.32 -0.75 4.39 3.91 1aovA1 THR 578 HB 0.10 -0.07 0.05 -0.04 4.32 4.36 1aovA1 THR 578 HG23 0.14 0.13 -0.01 -0.04 1.22 1.43 1aovA1 MET 579 H -0.10 0.06 -0.26 -0.55 8.47 7.62 1aovA1 MET 579 HA -0.11 0.04 0.18 -0.75 4.52 3.89 1aovA1 MET 579 HB2 -0.05 -0.07 0.09 -0.04 2.15 2.08 1aovA1 MET 579 HB3 -0.08 0.03 0.00 -0.04 2.03 1.95 1aovA1 MET 579 HG2 -0.02 0.03 0.17 -0.04 2.63 2.76 1aovA1 MET 579 HG3 -0.00 -0.02 0.06 -0.04 2.56 2.56 1aovA1 MET 579 HE3 -0.01 0.01 0.04 -0.04 2.10 2.09 1aovA1 ASP 580 H -0.56 0.64 -0.66 -0.55 8.40 7.27 1aovA1 ASP 580 HA -0.21 0.01 0.74 -0.75 4.63 4.42 1aovA1 ASP 580 HB2 -0.17 -0.11 -0.12 -0.04 2.71 2.27 1aovA1 ASP 580 HB3 -0.23 0.08 0.20 -0.04 2.70 2.72 1aovA1 TYR 581 H -0.24 0.12 0.07 -0.55 8.29 7.69 1aovA1 TYR 581 HA -0.28 0.45 0.88 -0.75 4.56 4.85 1aovA1 TYR 581 HB2 -0.32 -0.06 0.09 -0.04 3.06 2.72 1aovA1 TYR 581 HB3 -1.43 0.05 -0.14 -0.04 2.98 1.42 1aovA1 TYR 581 HD2 -0.07 0.09 0.03 -0.04 7.15 7.17 1aovA1 TYR 581 HE2 -0.01 -0.07 -0.05 -0.04 6.85 6.68 1aovA1 LYS 582 H -0.05 0.07 0.10 -0.55 8.42 7.98 1aovA1 LYS 582 HA 0.29 0.14 0.38 -0.75 4.32 4.38 1aovA1 LYS 582 HB2 0.08 -0.04 0.07 -0.04 1.87 1.94 1aovA1 LYS 582 HB3 0.19 0.04 0.07 -0.04 1.79 2.06 1aovA1 LYS 582 HG2 0.42 0.07 0.03 -0.04 1.46 1.94 1aovA1 LYS 582 HG3 0.15 -0.10 0.09 -0.04 1.46 1.56 1aovA1 LYS 582 HD2 0.10 -0.01 0.02 -0.04 1.69 1.76 1aovA1 LYS 582 HD3 0.14 0.03 0.01 -0.04 1.68 1.82 1aovA1 LYS 582 HE2 0.17 0.03 -0.00 -0.04 2.99 3.15 1aovA1 LYS 582 HE3 0.14 -0.03 0.02 -0.04 2.99 3.08 1aovA1 THR 583 H -0.07 -0.07 -0.55 -0.55 8.28 7.05 1aovA1 THR 583 HA -0.07 0.16 0.64 -0.75 4.39 4.37 1aovA1 THR 583 HB -0.09 -0.02 -0.05 -0.04 4.32 4.12 1aovA1 THR 583 HG23 -0.08 -0.00 -0.15 -0.04 1.22 0.95 1aovA1 CYS 584 H -0.18 0.24 -0.07 -0.55 8.50 7.94 1aovA1 CYS 584 HA -0.25 0.05 0.88 -0.75 4.58 4.51 1aovA1 CYS 584 HB2 -0.13 -0.07 -0.10 -0.04 2.97 2.63 1aovA1 CYS 584 HB3 -0.15 0.17 0.14 -0.04 2.97 3.09 1aovA1 HIS 585 H -0.44 0.24 0.15 -0.55 8.41 7.81 1aovA1 HIS 585 HA -0.04 -0.02 0.47 -0.75 4.63 4.29 1aovA1 HIS 585 HB2 0.11 0.20 0.18 -0.04 3.26 3.72 1aovA1 HIS 585 HB3 -0.13 0.10 0.19 -0.04 3.20 3.32 1aovA1 HIS 585 HD2 -0.01 -0.07 -0.56 -0.04 6.97 6.29 1aovA1 HIS 585 HE1 0.13 0.29 0.02 -0.04 7.75 8.14 1aovA1 LEU 586 H 0.04 0.37 0.22 -0.55 8.37 8.45 1aovA1 LEU 586 HA -0.25 0.04 0.51 -0.75 4.35 3.90 1aovA1 LEU 586 HB2 -0.03 0.03 -0.19 -0.04 1.64 1.41 1aovA1 LEU 586 HB3 -0.12 -0.03 -0.18 -0.04 1.64 1.27 1aovA1 LEU 586 HG -0.16 -0.06 -0.02 -0.04 1.64 1.36 1aovA1 LEU 586 HD13 0.15 -0.01 -0.18 -0.04 0.93 0.85 1aovA1 LEU 586 HD23 -1.04 0.01 -0.06 -0.04 0.89 -0.24 1aovA1 ALA 587 H 0.05 0.54 -0.06 -0.55 8.40 8.39 1aovA1 ALA 587 HA -0.02 0.10 0.00 -0.75 4.34 3.67 1aovA1 ALA 587 HB3 -0.14 0.03 -0.10 -0.04 1.41 1.17 1aovA1 LYS 588 HA -1.28 0.08 -0.02 -0.75 4.32 2.35 1aovA1 LYS 588 HB2 -0.82 0.14 -0.59 -0.04 1.87 0.56 1aovA1 LYS 588 HB3 -0.52 -0.06 0.09 -0.04 1.79 1.25 1aovA1 LYS 588 HG2 -2.03 0.01 0.00 -0.04 1.46 -0.60 1aovA1 LYS 588 HG3 -1.68 0.04 -0.05 -0.04 1.46 -0.26 1aovA1 LYS 588 HD2 -0.36 -0.04 -0.03 -0.04 1.69 1.22 1aovA1 LYS 588 HD3 -0.38 0.01 -0.02 -0.04 1.68 1.26 1aovA1 LYS 588 HE2 -0.51 0.02 -0.08 -0.04 2.99 2.39 1aovA1 LYS 588 HE3 -0.08 0.05 -0.02 -0.04 2.99 2.90 1aovA1 VAL 589 H -0.54 0.36 0.07 -0.55 8.24 7.57 1aovA1 VAL 589 HA -0.37 0.12 0.63 -0.75 4.13 3.76 1aovA1 VAL 589 HB -0.53 0.25 0.22 -0.04 2.12 2.02 1aovA1 VAL 589 HG13 -0.76 -0.06 0.07 -0.04 0.97 0.19 1aovA1 VAL 589 HG23 -0.92 -0.03 0.03 -0.04 0.95 -0.02 1aovA1 PRO 590 HA 0.03 -0.01 0.58 -0.51 4.44 4.53 1aovA1 PRO 590 HB2 -0.60 -0.01 0.04 -0.04 2.28 1.67 1aovA1 PRO 590 HB3 -0.34 0.16 0.18 -0.04 2.02 1.98 1aovA1 PRO 590 HG2 0.06 -0.07 0.04 -0.04 2.03 2.02 1aovA1 PRO 590 HG3 -0.29 0.10 0.15 -0.04 2.03 1.95 1aovA1 PRO 590 HD2 0.36 -0.09 0.35 -0.04 3.68 4.26 1aovA1 PRO 590 HD3 0.11 0.42 0.40 -0.04 3.65 4.54 1aovA1 THR 591 H 0.04 0.13 0.07 -0.55 8.28 7.97 1aovA1 THR 591 HA 0.23 -0.00 0.33 -0.75 4.39 4.19 1aovA1 THR 591 HB -0.13 -0.06 0.28 -0.04 4.32 4.37 1aovA1 THR 591 HG23 -0.06 -0.01 -0.06 -0.04 1.22 1.04 1aovA1 HIS 592 H 0.18 0.06 0.19 -0.55 8.41 8.29 1aovA1 HIS 592 HA 0.23 0.15 0.89 -0.75 4.63 5.15 1aovA1 HIS 592 HB2 0.25 -0.08 -0.02 -0.04 3.26 3.36 1aovA1 HIS 592 HB3 0.20 0.09 -0.17 -0.04 3.20 3.28 1aovA1 HIS 592 HD2 0.23 0.00 -0.16 -0.04 6.97 6.99 1aovA1 HIS 592 HE1 0.11 -0.00 -0.05 -0.04 7.75 7.76 1aovA1 ALA 593 H 0.19 0.54 0.27 -0.55 8.40 8.85 1aovA1 ALA 593 HA 0.05 0.14 0.88 -0.75 4.34 4.67 1aovA1 ALA 593 HB3 -0.37 0.00 -0.13 -0.04 1.41 0.87 1aovA1 VAL 594 H 0.09 0.50 0.30 -0.55 8.24 8.58 1aovA1 VAL 594 HA 0.06 0.20 1.31 -0.75 4.13 4.94 1aovA1 VAL 594 HB 0.02 0.01 -0.22 -0.04 2.12 1.90 1aovA1 VAL 594 HG13 0.57 -0.00 -0.16 -0.04 0.97 1.34 1aovA1 VAL 594 HG23 0.18 -0.04 -0.16 -0.04 0.95 0.89 1aovA1 VAL 595 H -0.11 0.48 0.30 -0.55 8.24 8.37 1aovA1 VAL 595 HA -0.08 0.41 1.03 -0.75 4.13 4.74 1aovA1 VAL 595 HB -0.10 0.07 -0.27 -0.04 2.12 1.78 1aovA1 VAL 595 HG13 -0.07 -0.02 -0.51 -0.04 0.97 0.34 1aovA1 VAL 595 HG23 -0.11 -0.02 -0.13 -0.04 0.95 0.64 1aovA1 ALA 596 H -0.09 0.59 0.24 -0.55 8.40 8.60 1aovA1 ALA 596 HA -0.15 0.21 0.60 -0.75 4.34 4.24 1aovA1 ALA 596 HB3 -0.10 -0.04 0.04 -0.04 1.41 1.26 1aovA1 ARG 597 H -0.12 0.22 0.23 -0.55 8.46 8.23 1aovA1 ARG 597 HA -0.09 0.33 0.66 -0.75 4.34 4.48 1aovA1 ARG 597 HB2 -0.13 -0.17 0.14 -0.04 1.90 1.71 1aovA1 ARG 597 HB3 -0.12 0.04 0.16 -0.04 1.80 1.84 1aovA1 ARG 597 HG2 -0.19 0.06 -0.02 -0.04 1.67 1.48 1aovA1 ARG 597 HG3 -0.19 0.04 0.14 -0.04 1.67 1.61 1aovA1 ARG 597 HD2 -0.46 0.18 0.08 -0.04 3.22 2.98 1aovA1 ARG 597 HD3 -0.35 -0.06 0.09 -0.04 3.22 2.86 1aovA1 PRO 598 HA -0.02 0.04 0.28 -0.51 4.44 4.22 1aovA1 PRO 598 HB2 -0.01 0.02 0.05 -0.04 2.28 2.30 1aovA1 PRO 598 HB3 -0.01 0.07 0.17 -0.04 2.02 2.20 1aovA1 PRO 598 HG2 -0.01 -0.07 0.16 -0.04 2.03 2.08 1aovA1 PRO 598 HG3 -0.01 0.11 0.15 -0.04 2.03 2.24 1aovA1 PRO 598 HD2 -0.05 0.11 0.32 -0.04 3.68 4.02 1aovA1 PRO 598 HD3 -0.04 0.38 0.35 -0.04 3.65 4.30 1aovA1 GLU 599 H -0.02 0.13 -0.24 -0.55 8.60 7.92 1aovA1 GLU 599 HA -0.00 0.06 0.14 -0.75 4.29 3.73 1aovA1 GLU 599 HB2 0.00 0.06 -0.06 -0.04 2.09 2.05 1aovA1 GLU 599 HB3 0.02 0.04 0.03 -0.04 1.99 2.03 1aovA1 GLU 599 HG2 0.09 0.07 0.02 -0.04 2.34 2.48 1aovA1 GLU 599 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 1aovA1 LYS 600 H -0.04 0.21 -0.16 -0.55 8.42 7.88 1aovA1 LYS 600 HA -0.01 0.12 0.52 -0.75 4.32 4.20 1aovA1 LYS 600 HB2 -0.07 0.05 0.16 -0.04 1.87 1.97 1aovA1 LYS 600 HB3 -0.04 -0.06 0.04 -0.04 1.79 1.70 1aovA1 LYS 600 HG2 -0.05 -0.04 -0.01 -0.04 1.46 1.32 1aovA1 LYS 600 HG3 -0.08 0.06 0.08 -0.04 1.46 1.48 1aovA1 LYS 600 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 1aovA1 LYS 600 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 1aovA1 LYS 600 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.94 1aovA1 LYS 600 HE3 -0.02 0.08 -0.02 -0.04 2.99 2.99 1aovA1 ALA 601 H -0.02 0.33 -0.46 -0.55 8.40 7.70 1aovA1 ALA 601 HA -0.01 -0.04 0.12 -0.75 4.34 3.67 1aovA1 ALA 601 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1aovA1 ASN 602 H 0.01 0.26 -0.03 -0.55 8.53 8.23 1aovA1 ASN 602 HA 0.02 0.02 -0.24 -0.75 4.76 3.80 1aovA1 ASN 602 HB2 0.01 0.05 0.14 -0.04 2.88 3.04 1aovA1 ASN 602 HB3 0.01 0.04 0.05 -0.04 2.79 2.85 1aovA1 ASN 602 HD21 0.02 0.00 0.02 -0.04 7.03 7.02 1aovA1 ASN 602 HD22 0.02 -0.03 0.08 -0.04 7.74 7.77 1aovA1 LYS 603 H 0.02 0.47 -0.23 -0.55 8.42 8.12 1aovA1 LYS 603 HA 0.03 0.08 0.57 -0.75 4.32 4.24 1aovA1 LYS 603 HB2 0.02 -0.01 0.06 -0.04 1.87 1.90 1aovA1 LYS 603 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 1aovA1 LYS 603 HG2 0.01 0.08 0.01 -0.04 1.46 1.52 1aovA1 LYS 603 HG3 0.02 -0.03 -0.30 -0.04 1.46 1.11 1aovA1 LYS 603 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.59 1aovA1 LYS 603 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1aovA1 LYS 603 HE2 0.00 0.25 0.12 -0.04 2.99 3.32 1aovA1 LYS 603 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1aovA1 ILE 604 H 0.03 0.53 0.07 -0.55 8.25 8.34 1aovA1 ILE 604 HA 0.09 0.06 0.40 -0.75 4.18 3.98 1aovA1 ILE 604 HB 0.06 0.13 0.03 -0.04 1.89 2.06 1aovA1 ILE 604 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.39 1aovA1 ILE 604 HG13 0.01 0.43 -0.08 -0.04 1.21 1.54 1aovA1 ILE 604 HG23 0.18 -0.04 -0.24 -0.04 0.93 0.79 1aovA1 ILE 604 HD13 -0.03 -0.03 -0.27 -0.04 0.88 0.51 1aovA1 ARG 605 H 0.06 0.51 -0.22 -0.55 8.46 8.25 1aovA1 ARG 605 HA 0.09 -0.05 0.21 -0.75 4.34 3.84 1aovA1 ARG 605 HB2 0.04 0.05 -0.06 -0.04 1.90 1.89 1aovA1 ARG 605 HB3 0.04 0.25 -0.01 -0.04 1.80 2.04 1aovA1 ARG 605 HG2 0.03 0.01 -0.10 -0.04 1.67 1.57 1aovA1 ARG 605 HG3 0.05 -0.07 -0.04 -0.04 1.67 1.56 1aovA1 ARG 605 HD2 0.03 0.03 -0.02 -0.04 3.22 3.21 1aovA1 ARG 605 HD3 0.04 -0.05 -0.10 -0.04 3.22 3.06 1aovA1 GLU 606 H 0.05 0.28 -0.34 -0.55 8.60 8.05 1aovA1 GLU 606 HA 0.04 -0.01 0.51 -0.75 4.29 4.08 1aovA1 GLU 606 HB2 0.04 0.13 0.22 -0.04 2.09 2.44 1aovA1 GLU 606 HB3 0.03 -0.02 0.06 -0.04 1.99 2.02 1aovA1 GLU 606 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 1aovA1 GLU 606 HG3 0.03 -0.05 0.02 -0.04 2.34 2.30 1aovA1 LEU 607 H 0.07 0.69 -0.06 -0.55 8.37 8.52 1aovA1 LEU 607 HA 0.06 0.01 0.21 -0.75 4.35 3.88 1aovA1 LEU 607 HB2 0.05 0.08 0.09 -0.04 1.64 1.82 1aovA1 LEU 607 HB3 0.11 0.18 0.24 -0.04 1.64 2.13 1aovA1 LEU 607 HG 0.10 -0.09 -0.36 -0.04 1.64 1.25 1aovA1 LEU 607 HD13 -0.04 0.01 -0.12 -0.04 0.93 0.74 1aovA1 LEU 607 HD23 0.03 0.00 -0.07 -0.04 0.89 0.80 1aovA1 LEU 608 H 0.14 0.55 -0.20 -0.55 8.37 8.31 1aovA1 LEU 608 HA 0.23 -0.02 0.23 -0.75 4.35 4.04 1aovA1 LEU 608 HB2 0.17 0.13 0.03 -0.04 1.64 1.93 1aovA1 LEU 608 HB3 0.17 -0.07 -0.06 -0.04 1.64 1.63 1aovA1 LEU 608 HG 0.29 0.06 -0.05 -0.04 1.64 1.91 1aovA1 LEU 608 HD13 0.44 -0.02 -0.17 -0.04 0.93 1.14 1aovA1 LEU 608 HD23 0.42 -0.02 -0.11 -0.04 0.89 1.14 1aovA1 GLU 609 H 0.08 0.55 -0.10 -0.55 8.60 8.58 1aovA1 GLU 609 HA 0.04 -0.07 0.29 -0.75 4.29 3.80 1aovA1 GLU 609 HB2 0.04 0.09 0.17 -0.04 2.09 2.35 1aovA1 GLU 609 HB3 0.04 0.12 0.17 -0.04 1.99 2.27 1aovA1 GLU 609 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 1aovA1 GLU 609 HG3 0.02 -0.05 0.09 -0.04 2.34 2.36 1aovA1 GLY 610 H 0.06 0.58 -0.30 -0.55 8.43 8.22 1aovA1 GLY 610 HA2 0.01 -0.01 0.46 -0.51 4.01 3.96 1aovA1 GLY 610 HA3 0.04 0.09 0.29 -0.51 4.01 3.93 1aovA1 GLN 611 H 0.13 0.79 0.14 -0.55 8.47 8.98 1aovA1 GLN 611 HA 0.23 0.03 0.35 -0.75 4.36 4.21 1aovA1 GLN 611 HB2 0.31 0.05 0.10 -0.04 2.15 2.57 1aovA1 GLN 611 HB3 0.57 -0.08 -0.03 -0.04 2.02 2.44 1aovA1 GLN 611 HG2 0.21 0.37 -0.02 -0.04 2.40 2.92 1aovA1 GLN 611 HG3 0.43 -0.08 -0.11 -0.04 2.39 2.59 1aovA1 GLN 611 HE21 0.18 0.06 0.02 -0.04 6.97 7.18 1aovA1 GLN 611 HE22 0.12 0.05 0.01 -0.04 7.69 7.83 1aovA1 GLU 612 H 0.02 0.76 -0.25 -0.55 8.60 8.58 1aovA1 GLU 612 HA -0.26 -0.09 0.40 -0.75 4.29 3.59 1aovA1 GLU 612 HB2 -0.02 0.24 0.10 -0.04 2.09 2.37 1aovA1 GLU 612 HB3 -0.05 0.02 0.03 -0.04 1.99 1.94 1aovA1 GLU 612 HG2 -0.32 -0.11 0.04 -0.04 2.34 1.90 1aovA1 GLU 612 HG3 -0.05 0.03 -0.05 -0.04 2.34 2.22 1aovA1 LYS 613 H -0.06 0.51 -0.01 -0.55 8.42 8.31 1aovA1 LYS 613 HA -0.08 -0.04 0.23 -0.75 4.32 3.68 1aovA1 LYS 613 HB2 -0.07 0.23 0.22 -0.04 1.87 2.21 1aovA1 LYS 613 HB3 -0.08 -0.08 0.08 -0.04 1.79 1.67 1aovA1 LYS 613 HG2 -0.03 -0.07 0.10 -0.04 1.46 1.42 1aovA1 LYS 613 HG3 -0.02 0.20 0.17 -0.04 1.46 1.76 1aovA1 LYS 613 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.63 1aovA1 LYS 613 HD3 -0.02 0.02 0.05 -0.04 1.68 1.68 1aovA1 LYS 613 HE2 -0.04 0.01 0.03 -0.04 2.99 2.94 1aovA1 LYS 613 HE3 -0.03 -0.02 0.04 -0.04 2.99 2.94 1aovA1 LEU 614 H -0.26 0.35 -0.60 -0.55 8.37 7.32 1aovA1 LEU 614 HA -0.41 -0.11 0.93 -0.75 4.35 4.01 1aovA1 LEU 614 HB2 -0.66 0.17 0.14 -0.04 1.64 1.25 1aovA1 LEU 614 HB3 -1.92 -0.02 0.03 -0.04 1.64 -0.31 1aovA1 LEU 614 HG -0.30 -0.06 0.03 -0.04 1.64 1.27 1aovA1 LEU 614 HD13 -0.13 0.03 -0.10 -0.04 0.93 0.70 1aovA1 LEU 614 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.81 1aovA1 PHE 615 H -0.32 0.55 0.31 -0.55 8.34 8.32 1aovA1 PHE 615 HA -0.19 0.18 0.97 -0.75 4.62 4.82 1aovA1 PHE 615 HB2 -0.34 0.00 0.04 -0.04 3.15 2.80 1aovA1 PHE 615 HB3 -0.48 -0.09 0.18 -0.04 3.06 2.62 1aovA1 PHE 615 HD2 0.06 0.12 -0.03 -0.04 7.28 7.39 1aovA1 PHE 615 HE2 0.13 -0.00 -0.04 -0.04 7.38 7.43 1aovA1 PHE 615 HZ 0.10 0.19 -0.08 -0.04 7.32 7.48 1aovA1 GLY 616 H -0.28 0.67 0.25 -0.55 8.43 8.52 1aovA1 GLY 616 HA2 -0.90 0.05 0.65 -0.51 4.01 3.30 1aovA1 GLY 616 HA3 -0.42 -0.00 0.37 -0.51 4.01 3.45 1aovA1 LEU 617 H -0.07 0.25 0.15 -0.55 8.37 8.15 1aovA1 LEU 617 HA -0.18 0.07 0.20 -0.75 4.35 3.68 1aovA1 LEU 617 HB2 -0.01 0.25 0.26 -0.04 1.64 2.10 1aovA1 LEU 617 HB3 -0.35 -0.01 -0.01 -0.04 1.64 1.23 1aovA1 LEU 617 HG -0.23 -0.00 0.18 -0.04 1.64 1.55 1aovA1 LEU 617 HD13 0.04 0.00 0.13 -0.04 0.93 1.06 1aovA1 LEU 617 HD23 -0.10 -0.03 0.07 -0.04 0.89 0.79 1aovA1 HIS 618 H -0.10 0.07 -0.55 -0.55 8.41 7.29 1aovA1 HIS 618 HA -0.04 0.10 0.38 -0.75 4.63 4.32 1aovA1 HIS 618 HB2 -0.03 -0.06 0.02 -0.04 3.26 3.16 1aovA1 HIS 618 HB3 -0.03 -0.01 0.18 -0.04 3.20 3.29 1aovA1 HIS 618 HD2 -0.01 -0.06 -0.14 -0.04 6.97 6.72 1aovA1 HIS 618 HE1 -0.00 -0.07 0.03 -0.04 7.75 7.67 1aovA1 GLY 619 H -0.09 0.47 0.03 -0.55 8.43 8.29 1aovA1 GLY 619 HA2 -0.12 0.21 0.22 -0.51 4.01 3.80 1aovA1 GLY 619 HA3 -0.17 0.05 -0.09 -0.51 4.01 3.30 1aovA1 THR 620 H -0.17 0.67 0.58 -0.55 8.28 8.81 1aovA1 THR 620 HA -0.06 0.01 0.49 -0.75 4.39 4.07 1aovA1 THR 620 HB -0.18 0.01 0.26 -0.04 4.32 4.37 1aovA1 THR 620 HG23 -0.09 -0.02 -0.04 -0.04 1.22 1.03 1aovA1 GLU 621 H -0.28 0.58 0.17 -0.55 8.60 8.52 1aovA1 GLU 621 HA 0.02 0.15 0.85 -0.75 4.29 4.55 1aovA1 GLU 621 HB2 -0.03 0.09 0.14 -0.04 2.09 2.24 1aovA1 GLU 621 HB3 0.22 -0.09 0.24 -0.04 1.99 2.32 1aovA1 GLU 621 HG2 -0.12 -0.05 -0.05 -0.04 2.34 2.09 1aovA1 GLU 621 HG3 0.08 0.06 0.04 -0.04 2.34 2.48 1aovA1 LYS 622 H -0.02 0.52 -0.23 -0.55 8.42 8.14 1aovA1 LYS 622 HA 0.13 0.19 -0.15 -0.75 4.32 3.74 1aovA1 LYS 622 HB2 -0.06 -0.05 0.04 -0.04 1.87 1.76 1aovA1 LYS 622 HB3 -0.08 -0.02 0.08 -0.04 1.79 1.73 1aovA1 LYS 622 HG2 -0.03 0.37 0.02 -0.04 1.46 1.78 1aovA1 LYS 622 HG3 -0.02 -0.06 -0.14 -0.04 1.46 1.20 1aovA1 LYS 622 HD2 -0.07 -0.03 -0.13 -0.04 1.69 1.41 1aovA1 LYS 622 HD3 -0.08 -0.26 -0.09 -0.04 1.68 1.20 1aovA1 LYS 622 HE2 0.02 0.06 -0.13 -0.04 2.99 2.91 1aovA1 LYS 622 HE3 0.00 -0.04 -0.09 -0.04 2.99 2.82 1aovA1 GLU 623 H 0.05 0.10 -0.59 -0.55 8.60 7.61 1aovA1 GLU 623 HA 0.03 0.08 0.44 -0.75 4.29 4.08 1aovA1 GLU 623 HB2 0.03 -0.01 -0.02 -0.04 2.09 2.06 1aovA1 GLU 623 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.95 1aovA1 GLU 623 HG2 0.06 0.03 -0.17 -0.04 2.34 2.23 1aovA1 GLU 623 HG3 0.03 -0.02 -0.08 -0.04 2.34 2.23 1aovA1 ARG 624 H 0.14 0.59 0.04 -0.55 8.46 8.68 1aovA1 ARG 624 HA 0.08 0.07 0.76 -0.75 4.34 4.50 1aovA1 ARG 624 HB2 0.25 0.05 0.17 -0.04 1.90 2.32 1aovA1 ARG 624 HB3 0.10 -0.05 0.08 -0.04 1.80 1.89 1aovA1 ARG 624 HG2 0.09 -0.05 0.02 -0.04 1.67 1.69 1aovA1 ARG 624 HG3 0.16 0.08 0.16 -0.04 1.67 2.03 1aovA1 ARG 624 HD2 0.12 -0.03 0.06 -0.04 3.22 3.33 1aovA1 ARG 624 HD3 0.23 0.05 0.08 -0.04 3.22 3.54 1aovA1 PHE 625 H 0.27 0.30 -0.05 -0.55 8.34 8.31 1aovA1 PHE 625 HA -0.08 0.13 0.80 -0.75 4.62 4.71 1aovA1 PHE 625 HB2 -0.22 0.05 -0.44 -0.04 3.15 2.50 1aovA1 PHE 625 HB3 -0.57 -0.02 -0.07 -0.04 3.06 2.35 1aovA1 PHE 625 HD2 -0.66 0.02 -0.11 -0.04 7.28 6.49 1aovA1 PHE 625 HE2 -0.65 -0.03 -0.10 -0.04 7.38 6.56 1aovA1 PHE 625 HZ -0.38 -0.02 -0.12 -0.04 7.32 6.75 1aovA1 MET 626 H -0.34 0.19 0.08 -0.55 8.47 7.86 1aovA1 MET 626 HA -0.35 0.36 1.05 -0.75 4.52 4.83 1aovA1 MET 626 HB2 -0.15 0.15 0.10 -0.04 2.15 2.21 1aovA1 MET 626 HB3 -0.21 -0.14 0.23 -0.04 2.03 1.86 1aovA1 MET 626 HG2 -0.18 0.15 0.01 -0.04 2.63 2.56 1aovA1 MET 626 HG3 -0.12 -0.01 -0.02 -0.04 2.56 2.37 1aovA1 MET 626 HE3 -0.01 0.04 -0.08 -0.04 2.10 2.01 1aovA1 MET 627 H -0.70 0.59 0.21 -0.55 8.47 8.02 1aovA1 MET 627 HA -1.22 0.02 0.28 -0.75 4.52 2.85 1aovA1 MET 627 HB2 -0.79 0.13 -0.28 -0.04 2.15 1.18 1aovA1 MET 627 HB3 -1.34 -0.06 -0.34 -0.04 2.03 0.25 1aovA1 MET 627 HG2 -1.16 -0.05 -0.09 -0.04 2.63 1.29 1aovA1 MET 627 HG3 -0.65 0.06 -0.10 -0.04 2.56 1.83 1aovA1 MET 627 HE3 -0.34 -0.02 -0.15 -0.04 2.10 1.55 1aovA1 PHE 628 H -0.38 0.09 -0.46 -0.55 8.34 7.03 1aovA1 PHE 628 HA -0.10 0.09 0.76 -0.75 4.62 4.62 1aovA1 PHE 628 HB2 -0.17 0.01 0.01 -0.04 3.15 2.96 1aovA1 PHE 628 HB3 -0.10 0.12 0.07 -0.04 3.06 3.11 1aovA1 PHE 628 HD2 -0.26 0.17 -0.25 -0.04 7.28 6.91 1aovA1 PHE 628 HE2 -0.77 0.05 -0.23 -0.04 7.38 6.39 1aovA1 PHE 628 HZ -0.34 -0.05 -0.23 -0.04 7.32 6.66 1aovA1 GLN 629 H -0.19 0.46 -0.08 -0.55 8.47 8.12 1aovA1 GLN 629 HA -0.00 0.13 0.69 -0.75 4.36 4.43 1aovA1 GLN 629 HB2 -0.07 -0.06 0.06 -0.04 2.15 2.04 1aovA1 GLN 629 HB3 -0.09 0.00 0.08 -0.04 2.02 1.97 1aovA1 GLN 629 HG2 -0.01 0.05 0.10 -0.04 2.40 2.50 1aovA1 GLN 629 HG3 -0.02 -0.04 0.03 -0.04 2.39 2.33 1aovA1 GLN 629 HE21 0.00 -0.06 -0.05 -0.04 6.97 6.82 1aovA1 GLN 629 HE22 0.00 0.25 -0.09 -0.04 7.69 7.81 1aovA1 SER 630 H 0.01 0.18 0.26 -0.55 8.46 8.37 1aovA1 SER 630 HA 0.03 0.11 0.82 -0.75 4.49 4.70 1aovA1 SER 630 HB2 0.03 0.20 -0.25 -0.04 3.95 3.90 1aovA1 SER 630 HB3 0.04 -0.23 -0.18 -0.04 3.93 3.53 1aovA1 GLN 631 H 0.04 0.05 0.07 -0.55 8.47 8.09 1aovA1 GLN 631 HA 0.02 0.15 0.66 -0.75 4.36 4.44 1aovA1 GLN 631 HB2 0.03 -0.11 -0.05 -0.04 2.15 1.98 1aovA1 GLN 631 HB3 0.02 0.00 0.01 -0.04 2.02 2.01 1aovA1 GLN 631 HG2 0.04 0.03 -0.01 -0.04 2.40 2.42 1aovA1 GLN 631 HG3 0.03 -0.03 -0.02 -0.04 2.39 2.34 1aovA1 GLN 631 HE21 0.02 0.00 -0.01 -0.04 6.97 6.95 1aovA1 GLN 631 HE22 0.03 0.05 -0.06 -0.04 7.69 7.67 1aovA1 THR 632 H 0.03 -0.04 -0.18 -0.55 8.28 7.54 1aovA1 THR 632 HA 0.02 0.25 0.07 -0.75 4.39 3.98 1aovA1 THR 632 HB 0.02 0.01 0.15 -0.04 4.32 4.46 1aovA1 THR 632 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 1aovA1 LYS 633 H 0.03 0.05 -0.03 -0.55 8.42 7.92 1aovA1 LYS 633 HA 0.03 0.30 0.65 -0.75 4.32 4.54 1aovA1 LYS 633 HB2 0.03 -0.07 0.12 -0.04 1.87 1.91 1aovA1 LYS 633 HB3 0.03 -0.00 -0.09 -0.04 1.79 1.69 1aovA1 LYS 633 HG2 0.02 0.01 -0.11 -0.04 1.46 1.35 1aovA1 LYS 633 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.38 1aovA1 LYS 633 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 1aovA1 LYS 633 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 1aovA1 LYS 633 HE2 0.02 -0.01 -0.25 -0.04 2.99 2.71 1aovA1 LYS 633 HE3 0.01 0.02 -0.08 -0.04 2.99 2.90 1aovA1 ASP 634 H 0.05 0.16 0.03 -0.55 8.40 8.09 1aovA1 ASP 634 HA 0.08 0.30 0.88 -0.75 4.63 5.14 1aovA1 ASP 634 HB2 0.08 -0.05 0.20 -0.04 2.71 2.90 1aovA1 ASP 634 HB3 0.12 0.09 0.04 -0.04 2.70 2.90 1aovA1 LEU 635 H 0.08 0.68 -0.16 -0.55 8.37 8.42 1aovA1 LEU 635 HA 0.06 0.01 0.44 -0.75 4.35 4.10 1aovA1 LEU 635 HB2 0.06 0.14 -0.07 -0.04 1.64 1.73 1aovA1 LEU 635 HB3 0.06 0.05 -0.09 -0.04 1.64 1.62 1aovA1 LEU 635 HG 0.04 -0.14 -0.41 -0.04 1.64 1.09 1aovA1 LEU 635 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 1aovA1 LEU 635 HD23 0.05 0.04 -0.10 -0.04 0.89 0.84 1aovA1 LEU 636 H 0.06 0.07 -0.04 -0.55 8.37 7.91 1aovA1 LEU 636 HA 0.03 -0.03 0.32 -0.75 4.35 3.91 1aovA1 LEU 636 HB2 -0.10 0.19 0.18 -0.04 1.64 1.87 1aovA1 LEU 636 HB3 -0.26 -0.01 0.05 -0.04 1.64 1.38 1aovA1 LEU 636 HG 0.06 -0.12 -0.46 -0.04 1.64 1.09 1aovA1 LEU 636 HD13 0.12 0.04 -0.17 -0.04 0.93 0.87 1aovA1 LEU 636 HD23 0.17 0.04 -0.02 -0.04 0.89 1.03 1aovA1 PHE 637 H 0.13 0.36 0.21 -0.55 8.34 8.49 1aovA1 PHE 637 HA 0.17 0.02 0.19 -0.75 4.62 4.25 1aovA1 PHE 637 HB2 0.05 0.19 -0.00 -0.04 3.15 3.35 1aovA1 PHE 637 HB3 -0.10 -0.10 -0.01 -0.04 3.06 2.81 1aovA1 PHE 637 HD2 0.04 0.13 -0.05 -0.04 7.28 7.37 1aovA1 PHE 637 HE2 -0.23 0.02 -0.13 -0.04 7.38 7.00 1aovA1 PHE 637 HZ -0.07 0.01 -0.14 -0.04 7.32 7.08 1aovA1 LYS 638 H 0.24 0.11 0.02 -0.55 8.42 8.24 1aovA1 LYS 638 HA 0.13 0.04 0.41 -0.75 4.32 4.15 1aovA1 LYS 638 HB2 -0.02 -0.02 0.03 -0.04 1.87 1.83 1aovA1 LYS 638 HB3 0.04 -0.00 0.11 -0.04 1.79 1.90 1aovA1 LYS 638 HG2 -0.58 0.02 -0.07 -0.04 1.46 0.79 1aovA1 LYS 638 HG3 -0.21 -0.11 -0.26 -0.04 1.46 0.84 1aovA1 LYS 638 HD2 0.08 0.02 -0.01 -0.04 1.69 1.74 1aovA1 LYS 638 HD3 0.05 -0.03 -0.03 -0.04 1.68 1.63 1aovA1 LYS 638 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1aovA1 LYS 638 HE3 -0.11 0.02 -0.05 -0.04 2.99 2.81 1aovA1 ALA 639 H 0.06 0.22 0.15 -0.55 8.40 8.29 1aovA1 ALA 639 HA 0.04 0.33 0.37 -0.75 4.34 4.33 1aovA1 ALA 639 HB3 0.01 0.06 0.09 -0.04 1.41 1.53 1aovA1 LEU 640 H -0.08 -0.03 -0.28 -0.55 8.37 7.42 1aovA1 LEU 640 HA -0.02 0.30 0.88 -0.75 4.35 4.75 1aovA1 LEU 640 HB2 -0.10 -0.09 0.12 -0.04 1.64 1.53 1aovA1 LEU 640 HB3 -0.04 0.03 0.18 -0.04 1.64 1.77 1aovA1 LEU 640 HG -0.03 -0.09 -0.08 -0.04 1.64 1.39 1aovA1 LEU 640 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 1aovA1 LEU 640 HD23 -0.01 0.05 -0.15 -0.04 0.89 0.74 1aovA1 THR 641 H -0.07 0.41 -0.60 -0.55 8.28 7.48 1aovA1 THR 641 HA 0.25 -0.05 0.46 -0.75 4.39 4.29 1aovA1 THR 641 HB -0.68 0.06 -0.08 -0.04 4.32 3.57 1aovA1 THR 641 HG23 -0.67 -0.04 -0.16 -0.04 1.22 0.31 1aovA1 LYS 642 H -0.09 0.54 0.37 -0.55 8.42 8.69 1aovA1 LYS 642 HA 0.01 0.19 0.92 -0.75 4.32 4.67 1aovA1 LYS 642 HB2 -0.02 0.02 -0.19 -0.04 1.87 1.63 1aovA1 LYS 642 HB3 0.01 -0.06 -0.10 -0.04 1.79 1.60 1aovA1 LYS 642 HG2 0.04 0.13 -0.30 -0.04 1.46 1.29 1aovA1 LYS 642 HG3 0.04 -0.21 -0.43 -0.04 1.46 0.82 1aovA1 LYS 642 HD2 0.01 -0.08 -0.03 -0.04 1.69 1.55 1aovA1 LYS 642 HD3 0.00 0.20 -0.25 -0.04 1.68 1.59 1aovA1 LYS 642 HE2 0.01 0.07 -0.21 -0.04 2.99 2.83 1aovA1 LYS 642 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 1aovA1 CYS 643 H -0.13 0.45 0.31 -0.55 8.50 8.58 1aovA1 CYS 643 HA 0.16 0.16 0.77 -0.75 4.58 4.91 1aovA1 CYS 643 HB2 0.04 0.06 0.07 -0.04 2.97 3.10 1aovA1 CYS 643 HB3 0.03 0.02 -0.30 -0.04 2.97 2.68 1aovA1 LEU 644 H 0.04 0.23 0.05 -0.55 8.37 8.14 1aovA1 LEU 644 HA -0.05 0.17 0.91 -0.75 4.35 4.63 1aovA1 LEU 644 HB2 0.06 0.03 0.10 -0.04 1.64 1.78 1aovA1 LEU 644 HB3 0.06 0.01 -0.11 -0.04 1.64 1.55 1aovA1 LEU 644 HG 0.24 -0.05 -0.19 -0.04 1.64 1.60 1aovA1 LEU 644 HD13 0.04 0.02 -0.15 -0.04 0.93 0.79 1aovA1 LEU 644 HD23 -0.25 0.01 -0.25 -0.04 0.89 0.36 1aovA1 VAL 645 H -0.04 0.36 0.16 -0.55 8.24 8.16 1aovA1 VAL 645 HA -0.00 0.01 0.21 -0.75 4.13 3.59 1aovA1 VAL 645 HB -0.03 -0.02 -0.01 -0.04 2.12 2.01 1aovA1 VAL 645 HG13 -0.01 -0.00 -0.44 -0.04 0.97 0.47 1aovA1 VAL 645 HG23 -0.05 -0.04 -0.19 -0.04 0.95 0.63 1aovA1 LYS 646 H 0.01 0.12 0.11 -0.55 8.42 8.11 1aovA1 LYS 646 HA 0.02 0.08 0.45 -0.75 4.32 4.12 1aovA1 LYS 646 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 1aovA1 LYS 646 HB3 0.02 0.09 -0.07 -0.04 1.79 1.79 1aovA1 LYS 646 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 1aovA1 LYS 646 HG3 0.03 0.04 0.08 -0.04 1.46 1.56 1aovA1 LYS 646 HD2 0.02 -0.02 0.03 -0.04 1.69 1.67 1aovA1 LYS 646 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 1aovA1 LYS 646 HE2 0.03 0.02 0.03 -0.04 2.99 3.02 1aovA1 LYS 646 HE3 0.02 -0.03 0.01 -0.04 2.99 2.96 1aovA1 LEU 647 H 0.01 0.49 0.36 -0.55 8.37 8.68 1aovA1 LEU 647 HA 0.02 0.04 0.69 -0.75 4.35 4.34 1aovA1 LEU 647 HB2 -0.02 0.19 0.04 -0.04 1.64 1.81 1aovA1 LEU 647 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 1aovA1 LEU 647 HG -0.01 0.12 -0.07 -0.04 1.64 1.64 1aovA1 LEU 647 HD13 -0.12 -0.05 -0.28 -0.04 0.93 0.44 1aovA1 LEU 647 HD23 0.07 0.01 -0.14 -0.04 0.89 0.79 1aovA1 ARG 648 H 0.02 0.09 0.07 -0.55 8.46 8.09 1aovA1 ARG 648 HA 0.01 0.08 0.50 -0.75 4.34 4.18 1aovA1 ARG 648 HB2 0.01 -0.01 0.09 -0.04 1.90 1.95 1aovA1 ARG 648 HB3 0.01 0.08 -0.06 -0.04 1.80 1.79 1aovA1 ARG 648 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 1aovA1 ARG 648 HG3 0.01 0.04 0.01 -0.04 1.67 1.69 1aovA1 ARG 648 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1aovA1 ARG 648 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 1aovA1 GLN 649 H 0.01 0.08 0.11 -0.55 8.47 8.12 1aovA1 GLN 649 HA 0.01 0.01 0.26 -0.75 4.36 3.88 1aovA1 GLN 649 HB2 0.01 -0.02 0.14 -0.04 2.15 2.24 1aovA1 GLN 649 HB3 0.00 0.05 -0.03 -0.04 2.02 2.00 1aovA1 GLN 649 HG2 0.01 -0.00 0.06 -0.04 2.40 2.43 1aovA1 GLN 649 HG3 0.01 -0.00 0.08 -0.04 2.39 2.43 1aovA1 GLN 649 HE21 0.01 0.03 0.02 -0.04 6.97 6.98 1aovA1 GLN 649 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 1aovA1 GLY 650 H 0.00 0.09 0.15 -0.55 8.43 8.13 1aovA1 GLY 650 HA2 0.00 0.02 0.32 -0.51 4.01 3.85 1aovA1 GLY 650 HA3 0.00 0.02 0.35 -0.51 4.01 3.87 1aovA1 ILE 651 H 0.01 0.14 -0.01 -0.55 8.25 7.85 1aovA1 ILE 651 HA 0.02 0.03 0.42 -0.75 4.18 3.91 1aovA1 ILE 651 HB 0.03 0.13 0.00 -0.04 1.89 2.01 1aovA1 ILE 651 HG12 0.10 -0.06 -0.14 -0.04 1.49 1.34 1aovA1 ILE 651 HG13 0.09 0.11 -0.27 -0.04 1.21 1.10 1aovA1 ILE 651 HG23 -0.00 -0.05 -0.01 -0.04 0.93 0.82 1aovA1 ILE 651 HD13 0.08 -0.02 -0.03 -0.04 0.88 0.87 1aovA1 THR 652 H 0.02 0.08 0.19 -0.55 8.28 8.03 1aovA1 THR 652 HA 0.07 0.27 0.69 -0.75 4.39 4.66 1aovA1 THR 652 HB -0.05 0.05 0.11 -0.04 4.32 4.39 1aovA1 THR 652 HG23 -0.03 0.05 0.07 -0.04 1.22 1.27 1aovA1 TYR 653 H 0.34 0.32 0.15 -0.55 8.29 8.55 1aovA1 TYR 653 HA 0.15 0.05 0.34 -0.75 4.56 4.35 1aovA1 TYR 653 HB2 0.15 -0.02 -0.05 -0.04 3.06 3.10 1aovA1 TYR 653 HB3 0.05 0.16 0.15 -0.04 2.98 3.30 1aovA1 TYR 653 HD2 0.12 -0.04 -0.01 -0.04 7.15 7.18 1aovA1 TYR 653 HE2 0.07 0.03 -0.07 -0.04 6.85 6.84 1aovA1 LYS 654 H -0.57 0.15 -0.25 -0.55 8.42 7.19 1aovA1 LYS 654 HA -0.27 0.05 0.09 -0.75 4.32 3.44 1aovA1 LYS 654 HB2 -0.35 -0.02 -0.05 -0.04 1.87 1.41 1aovA1 LYS 654 HB3 -0.54 0.01 -0.09 -0.04 1.79 1.13 1aovA1 LYS 654 HG2 -1.44 0.02 -0.04 -0.04 1.46 -0.04 1aovA1 LYS 654 HG3 -0.89 -0.00 0.00 -0.04 1.46 0.52 1aovA1 LYS 654 HD2 -0.38 -0.00 -0.04 -0.04 1.69 1.23 1aovA1 LYS 654 HD3 -0.76 0.00 -0.05 -0.04 1.68 0.83 1aovA1 LYS 654 HE2 -0.24 0.03 -0.03 -0.04 2.99 2.71 1aovA1 LYS 654 HE3 -0.42 0.02 -0.04 -0.04 2.99 2.51 1aovA1 GLU 655 H -0.04 0.25 -0.37 -0.55 8.60 7.89 1aovA1 GLU 655 HA -0.03 0.01 0.40 -0.75 4.29 3.92 1aovA1 GLU 655 HB2 0.05 0.14 0.22 -0.04 2.09 2.46 1aovA1 GLU 655 HB3 0.03 0.02 0.07 -0.04 1.99 2.06 1aovA1 GLU 655 HG2 -0.03 0.02 0.05 -0.04 2.34 2.35 1aovA1 GLU 655 HG3 -0.04 -0.07 0.08 -0.04 2.34 2.27 1aovA1 PHE 656 H 0.21 0.47 -0.06 -0.55 8.34 8.41 1aovA1 PHE 656 HA -0.00 -0.01 0.20 -0.75 4.62 4.06 1aovA1 PHE 656 HB2 0.04 -0.02 -0.01 -0.04 3.15 3.11 1aovA1 PHE 656 HB3 0.08 0.12 0.11 -0.04 3.06 3.33 1aovA1 PHE 656 HD2 0.05 0.01 -0.12 -0.04 7.28 7.17 1aovA1 PHE 656 HE2 0.03 -0.03 -0.14 -0.04 7.38 7.20 1aovA1 PHE 656 HZ 0.05 0.00 -0.32 -0.04 7.32 7.01 1aovA1 LEU 657 H 0.13 0.63 -0.21 -0.55 8.37 8.36 1aovA1 LEU 657 HA -0.21 0.08 0.81 -0.75 4.35 4.27 1aovA1 LEU 657 HB2 0.14 0.04 -0.11 -0.04 1.64 1.67 1aovA1 LEU 657 HB3 0.02 -0.13 0.03 -0.04 1.64 1.52 1aovA1 LEU 657 HG 0.36 0.12 -0.13 -0.04 1.64 1.94 1aovA1 LEU 657 HD13 0.16 -0.04 -0.13 -0.04 0.93 0.88 1aovA1 LEU 657 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.85 1aovA1 GLY 658 H -0.00 0.48 -0.20 -0.55 8.43 8.16 1aovA1 GLY 658 HA2 0.02 0.01 0.46 -0.51 4.01 3.99 1aovA1 GLY 658 HA3 0.04 0.04 0.33 -0.51 4.01 3.91 1aovA1 ASP 659 H 0.03 0.17 0.15 -0.55 8.40 8.20 1aovA1 ASP 659 HA 0.10 0.05 0.19 -0.75 4.63 4.21 1aovA1 ASP 659 HB2 0.04 -0.00 0.12 -0.04 2.71 2.82 1aovA1 ASP 659 HB3 0.05 0.05 0.01 -0.04 2.70 2.77 1aovA1 GLU 660 H 0.06 0.10 -0.15 -0.55 8.60 8.06 1aovA1 GLU 660 HA 0.05 0.10 0.47 -0.75 4.29 4.16 1aovA1 GLU 660 HB2 0.02 -0.02 0.14 -0.04 2.09 2.18 1aovA1 GLU 660 HB3 0.01 0.01 0.04 -0.04 1.99 2.00 1aovA1 GLU 660 HG2 0.06 0.21 0.00 -0.04 2.34 2.57 1aovA1 GLU 660 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 1aovA1 TYR 661 H 0.14 0.30 0.02 -0.55 8.29 8.20 1aovA1 TYR 661 HA -0.05 -0.05 0.20 -0.75 4.56 3.91 1aovA1 TYR 661 HB2 -0.07 0.06 0.17 -0.04 3.06 3.18 1aovA1 TYR 661 HB3 -0.01 0.27 0.19 -0.04 2.98 3.39 1aovA1 TYR 661 HD2 -0.07 0.06 0.12 -0.04 7.15 7.23 1aovA1 TYR 661 HE2 -0.04 -0.04 -0.04 -0.04 6.85 6.69 1aovA1 TYR 662 H 0.19 0.82 -0.18 -0.55 8.29 8.57 1aovA1 TYR 662 HA -0.06 -0.06 0.21 -0.75 4.56 3.89 1aovA1 TYR 662 HB2 -0.02 0.05 -0.18 -0.04 3.06 2.87 1aovA1 TYR 662 HB3 -0.00 0.07 -0.13 -0.04 2.98 2.87 1aovA1 TYR 662 HD2 0.00 0.02 -0.18 -0.04 7.15 6.95 1aovA1 TYR 662 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 1aovA1 ALA 663 H 0.11 0.53 -0.37 -0.55 8.40 8.12 1aovA1 ALA 663 HA -0.02 -0.01 0.27 -0.75 4.34 3.84 1aovA1 ALA 663 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 1aovA1 SER 664 H 0.04 0.57 -0.10 -0.55 8.46 8.43 1aovA1 SER 664 HA 0.01 -0.00 0.10 -0.75 4.49 3.84 1aovA1 SER 664 HB2 0.12 -0.07 0.04 -0.04 3.95 4.00 1aovA1 SER 664 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 1aovA1 VAL 665 H -0.11 0.59 -0.10 -0.55 8.24 8.08 1aovA1 VAL 665 HA -0.18 -0.05 0.24 -0.75 4.13 3.38 1aovA1 VAL 665 HB -0.35 -0.02 0.03 -0.04 2.12 1.75 1aovA1 VAL 665 HG13 -0.79 0.08 0.02 -0.04 0.97 0.24 1aovA1 VAL 665 HG23 -0.59 -0.03 -0.08 -0.04 0.95 0.21 1aovA1 ALA 666 H -0.50 0.57 -0.12 -0.55 8.40 7.80 1aovA1 ALA 666 HA -0.29 -0.07 0.14 -0.75 4.34 3.37 1aovA1 ALA 666 HB3 -0.26 0.03 0.08 -0.04 1.41 1.22 1aovA1 SER 667 H -0.08 0.52 -0.31 -0.55 8.46 8.04 1aovA1 SER 667 HA 0.07 0.04 0.33 -0.75 4.49 4.18 1aovA1 SER 667 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 1aovA1 SER 667 HB3 0.02 0.14 0.08 -0.04 3.93 4.13 1aovA1 LEU 668 H -0.01 0.64 0.09 -0.55 8.37 8.54 1aovA1 LEU 668 HA 0.03 0.00 0.29 -0.75 4.35 3.92 1aovA1 LEU 668 HB2 -0.04 0.02 0.12 -0.04 1.64 1.71 1aovA1 LEU 668 HB3 -0.07 0.09 0.14 -0.04 1.64 1.76 1aovA1 LEU 668 HG -0.05 -0.11 -0.06 -0.04 1.64 1.38 1aovA1 LEU 668 HD13 -0.03 -0.03 -0.26 -0.04 0.93 0.57 1aovA1 LEU 668 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.67 1aovA1 ASN 669 H -0.06 0.67 -0.36 -0.55 8.53 8.23 1aovA1 ASN 669 HA 0.01 -0.01 0.53 -0.75 4.76 4.53 1aovA1 ASN 669 HB2 -0.06 0.18 -0.08 -0.04 2.88 2.88 1aovA1 ASN 669 HB3 0.08 -0.04 -0.05 -0.04 2.79 2.73 1aovA1 ASN 669 HD21 0.02 -0.11 -0.05 -0.04 7.03 6.84 1aovA1 ASN 669 HD22 0.04 -0.00 -0.02 -0.04 7.74 7.72 1aovA1 THR 670 H 0.09 0.57 -0.16 -0.55 8.28 8.22 1aovA1 THR 670 HA 0.07 0.01 0.44 -0.75 4.39 4.16 1aovA1 THR 670 HB 0.10 -0.05 0.07 -0.04 4.32 4.40 1aovA1 THR 670 HG23 0.08 0.03 0.03 -0.04 1.22 1.31 1aovA1 CYS 671 H 0.01 0.28 -0.65 -0.55 8.50 7.59 1aovA1 CYS 671 HA 0.00 0.05 0.50 -0.75 4.58 4.37 1aovA1 CYS 671 HB2 -0.03 0.37 0.21 -0.04 2.97 3.48 1aovA1 CYS 671 HB3 0.05 -0.11 0.06 -0.04 2.97 2.93 1aovA1 ASN 672 H 0.02 0.17 -0.17 -0.55 8.53 8.01 1aovA1 ASN 672 HA 0.03 0.22 0.84 -0.75 4.76 5.09 1aovA1 ASN 672 HB2 0.04 0.06 -0.25 -0.04 2.88 2.69 1aovA1 ASN 672 HB3 0.04 -0.08 0.03 -0.04 2.79 2.74 1aovA1 ASN 672 HD21 0.01 -0.08 -0.02 -0.04 7.03 6.90 1aovA1 ASN 672 HD22 0.01 -0.03 0.08 -0.04 7.74 7.76 1aovA1 PRO 673 HA 0.04 -0.00 0.37 -0.51 4.44 4.34 1aovA1 PRO 673 HB2 0.03 -0.06 -0.03 -0.04 2.28 2.18 1aovA1 PRO 673 HB3 0.05 0.05 0.02 -0.04 2.02 2.11 1aovA1 PRO 673 HG2 0.03 0.00 -0.02 -0.04 2.03 2.00 1aovA1 PRO 673 HG3 0.04 0.27 -0.12 -0.04 2.03 2.18 1aovA1 PRO 673 HD2 0.02 0.00 0.11 -0.04 3.68 3.77 1aovA1 PRO 673 HD3 0.03 0.41 0.06 -0.04 3.65 4.10 1aovA1 SER 674 H 0.04 0.02 0.15 -0.55 8.46 8.12 1aovA1 SER 674 HA 0.02 0.33 1.00 -0.75 4.49 5.08 1aovA1 SER 674 HB2 0.03 -0.06 0.12 -0.04 3.95 4.00 1aovA1 SER 674 HB3 0.03 0.13 0.08 -0.04 3.93 4.14 1aovA1 ASP 675 H 0.00 0.19 0.10 -0.55 8.40 8.15 1aovA1 ASP 675 HA -0.02 0.14 0.26 -0.75 4.63 4.26 1aovA1 ASP 675 HB2 -0.02 0.04 0.00 -0.04 2.71 2.69 1aovA1 ASP 675 HB3 -0.02 0.09 0.10 -0.04 2.70 2.83 1aovA1 LEU 676 H 0.01 0.03 -0.20 -0.55 8.37 7.67 1aovA1 LEU 676 HA -0.01 0.13 0.13 -0.75 4.35 3.84 1aovA1 LEU 676 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 1aovA1 LEU 676 HB3 0.03 -0.07 0.05 -0.04 1.64 1.60 1aovA1 LEU 676 HG -0.01 0.03 -0.29 -0.04 1.64 1.33 1aovA1 LEU 676 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.85 1aovA1 LEU 676 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.80 1aovA1 LEU 677 H 0.03 0.06 -0.20 -0.55 8.37 7.73 1aovA1 LEU 677 HA 0.01 0.06 0.12 -0.75 4.35 3.78 1aovA1 LEU 677 HB2 0.07 -0.13 0.09 -0.04 1.64 1.63 1aovA1 LEU 677 HB3 0.06 0.07 0.07 -0.04 1.64 1.79 1aovA1 LEU 677 HG 0.05 0.09 -0.08 -0.04 1.64 1.65 1aovA1 LEU 677 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.79 1aovA1 LEU 677 HD23 0.26 0.02 -0.07 -0.04 0.89 1.06 1aovA1 GLN 678 H 0.02 0.49 -0.32 -0.55 8.47 8.11 1aovA1 GLN 678 HA 0.03 0.07 0.26 -0.75 4.36 3.96 1aovA1 GLN 678 HB2 -0.01 0.17 0.08 -0.04 2.15 2.35 1aovA1 GLN 678 HB3 -0.03 -0.03 -0.04 -0.04 2.02 1.87 1aovA1 GLN 678 HG2 -0.01 0.03 -0.05 -0.04 2.40 2.33 1aovA1 GLN 678 HG3 0.01 -0.03 -0.12 -0.04 2.39 2.20 1aovA1 GLN 678 HE21 -0.04 -0.03 -0.09 -0.04 6.97 6.77 1aovA1 GLN 678 HE22 -0.06 -0.02 -0.06 -0.04 7.69 7.50 1aovA1 VAL 679 H 0.00 0.38 -0.09 -0.55 8.24 7.98 1aovA1 VAL 679 HA 0.08 0.05 0.29 -0.75 4.13 3.79 1aovA1 VAL 679 HB 0.06 0.00 0.01 -0.04 2.12 2.15 1aovA1 VAL 679 HG13 -0.03 0.05 -0.03 -0.04 0.97 0.93 1aovA1 VAL 679 HG23 0.00 0.05 -0.08 -0.04 0.95 0.88 1aovA1 CYS 680 H 0.01 0.47 -0.20 -0.55 8.50 8.22 1aovA1 CYS 680 HA -0.00 0.03 0.17 -0.75 4.58 4.03 1aovA1 CYS 680 HB2 -0.04 0.02 0.06 -0.04 2.97 2.97 1aovA1 CYS 680 HB3 -0.07 0.02 -0.16 -0.04 2.97 2.71 1aovA1 THR 681 H 0.04 0.46 -0.39 -0.55 8.28 7.84 1aovA1 THR 681 HA 0.03 0.01 0.32 -0.75 4.39 3.99 1aovA1 THR 681 HB 0.07 0.13 0.15 -0.04 4.32 4.63 1aovA1 THR 681 HG23 0.07 -0.02 -0.05 -0.04 1.22 1.18 1aovA1 PHE 682 H 0.19 0.46 -0.02 -0.55 8.34 8.42 1aovA1 PHE 682 HA 0.00 0.03 0.36 -0.75 4.62 4.27 1aovA1 PHE 682 HB2 -0.03 -0.01 0.09 -0.04 3.15 3.16 1aovA1 PHE 682 HB3 -0.02 0.04 0.17 -0.04 3.06 3.22 1aovA1 PHE 682 HD2 -0.01 -0.00 -0.05 -0.04 7.28 7.18 1aovA1 PHE 682 HE2 -0.06 -0.03 -0.11 -0.04 7.38 7.13 1aovA1 PHE 682 HZ -0.03 -0.04 -0.14 -0.04 7.32 7.07 1aovA1 LEU 683 H 0.07 0.59 -0.20 -0.55 8.37 8.29 1aovA1 LEU 683 HA -0.18 -0.12 0.56 -0.75 4.35 3.86 1aovA1 LEU 683 HB2 0.01 0.09 0.01 -0.04 1.64 1.70 1aovA1 LEU 683 HB3 -0.02 -0.05 0.12 -0.04 1.64 1.64 1aovA1 LEU 683 HG 0.17 -0.04 -0.08 -0.04 1.64 1.65 1aovA1 LEU 683 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 1aovA1 LEU 683 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 1aovA1 GLU 684 H -0.02 0.43 -0.55 -0.55 8.60 7.92 1aovA1 GLU 684 HA -0.03 0.05 0.75 -0.75 4.29 4.31 1aovA1 GLU 684 HB2 0.01 0.17 0.27 -0.04 2.09 2.50 1aovA1 GLU 684 HB3 0.01 -0.11 0.14 -0.04 1.99 1.99 1aovA1 GLU 684 HG2 -0.01 -0.00 0.09 -0.04 2.34 2.39 1aovA1 GLU 684 HG3 -0.02 0.14 0.02 -0.04 2.34 2.44 1aovA1 ASP 685 H -0.06 0.53 -0.97 -0.55 8.40 7.35 1aovA1 ASP 685 HA -0.04 -0.03 0.43 -0.75 4.63 4.24 1aovA1 ASP 685 HB2 -0.15 0.33 -0.39 -0.04 2.71 2.47 1aovA1 ASP 685 HB3 -0.24 -0.10 0.09 -0.04 2.70 2.41 1aovA1 LYS 686 H -0.18 0.21 0.01 -0.55 8.42 7.91 1aovA1 LYS 686 HA -0.15 0.08 0.23 -0.75 4.32 3.72 1aovA1 LYS 686 HB2 -0.08 -0.09 0.16 -0.04 1.87 1.83 1aovA1 LYS 686 HB3 -0.07 0.20 0.22 -0.04 1.79 2.09 1aovA1 LYS 686 HG2 -0.03 -0.04 0.10 -0.04 1.46 1.44 1aovA1 LYS 686 HG3 -0.04 0.04 -0.05 -0.04 1.46 1.37 1aovA1 LYS 686 HD2 -0.11 -0.07 0.17 -0.04 1.69 1.64 1aovA1 LYS 686 HD3 -0.02 -0.10 0.10 -0.04 1.68 1.61 1aovA1 LYS 686 HE2 0.02 -0.02 0.09 -0.04 2.99 3.04 1aovA1 LYS 686 HE3 0.04 0.18 0.15 -0.04 2.99 3.32