============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. PHE 14 1.000 31.543 12.642 12.445 -99.200 -91.000 PHE 23 1.000 17.124 15.053 20.185 -99.200 -91.000 HIS 36 0.900 26.900 3.309 22.585 -99.200 -91.000 PHE 38 1.000 29.114 10.612 16.726 -99.200 -91.000 TYR 58 0.840 20.898 11.362 18.704 -99.200 -91.000 PHE 62 1.000 22.866 -4.131 20.089 -99.200 -91.000 PHE 66 1.000 15.878 9.372 18.937 -99.200 -91.000 TYR 73 0.840 29.599 23.183 7.831 -99.200 -91.000 TRP 81 1.040 36.604 18.849 11.240 -99.200 -91.000 TRP6 81 1.020 36.058 17.758 9.215 -99.200 -91.000 TYR 111 0.840 21.085 16.166 -5.579 -99.200 -91.000 PHE 117 1.000 14.199 1.131 8.213 -99.200 -91.000 TRP 124 1.040 17.373 -4.316 5.237 -99.200 -91.000 TRP6 124 1.020 17.216 -3.761 2.951 -99.200 -91.000 HIS 127 0.900 11.371 -4.160 8.900 -99.200 -91.000 TRP 133 1.040 12.033 1.543 3.441 -99.200 -91.000 TRP6 133 1.020 10.778 1.405 1.448 -99.200 -91.000 TRP 157 1.040 22.105 19.804 6.036 -99.200 -91.000 TRP6 157 1.020 22.925 18.251 4.455 -99.200 -91.000 PHE 167 1.000 10.912 -0.496 -3.861 -99.200 -91.000 PHE 171 1.000 12.336 -3.332 -9.156 -99.200 -91.000 PHE 179 1.000 14.459 2.666 -2.785 -99.200 -91.000 TYR 196 0.840 21.319 8.431 -4.358 -99.200 -91.000 PHE 208 1.000 16.334 -7.541 -6.130 -99.200 -91.000 TYR 213 0.840 18.459 5.869 -15.014 -99.200 -91.000 TRP 221 1.040 15.081 10.248 -7.747 -99.200 -91.000 TRP6 221 1.020 17.440 10.220 -7.748 -99.200 -91.000 PHE 223 1.000 13.817 2.062 -8.002 -99.200 -91.000 PHE 230 1.000 16.849 -13.116 -6.005 -99.200 -91.000 TRP 240 1.040 37.761 1.635 -15.904 -99.200 -91.000 TRP6 240 1.020 39.494 2.750 -14.762 -99.200 -91.000 TYR 258 0.840 26.729 -8.622 -10.931 -99.200 -91.000 TRP 267 1.040 23.119 -4.349 -13.605 -99.200 -91.000 TRP6 267 1.020 23.494 -4.396 -11.271 -99.200 -91.000 HIS 276 0.900 33.287 -15.061 -6.707 -99.200 -91.000 TRP 278 1.040 39.553 -6.504 -3.321 -99.200 -91.000 TRP6 278 1.020 39.047 -5.320 -5.306 -99.200 -91.000 PHE 293 1.000 34.788 -0.120 -7.218 -99.200 -91.000 PHE 306 1.000 37.106 -3.140 -2.478 -99.200 -91.000 HIS 308 0.900 36.025 -6.118 2.704 -99.200 -91.000 TRP 316 1.040 30.685 -7.520 15.783 -99.200 -91.000 TRP6 316 1.020 30.150 -9.567 16.835 -99.200 -91.000 HIS 322 0.900 45.566 -4.523 3.924 -99.200 -91.000 TRP 324 1.040 43.683 -4.586 -2.106 -99.200 -91.000 TRP6 324 1.020 42.347 -4.939 -0.203 -99.200 -91.000 PHE 332 1.000 50.948 -1.131 -4.639 -99.200 -91.000 TYR 346 0.840 29.101 -0.401 7.121 -99.200 -91.000 TYR 351 0.840 44.123 12.705 -5.187 -99.200 -91.000 TYR 357 0.840 42.336 14.952 3.294 -99.200 -91.000 HIS 360 0.900 39.397 3.811 9.653 -99.200 -91.000 TYR 368 0.840 30.675 -0.057 15.933 -99.200 -91.000 PHE 372 1.000 39.999 14.483 8.205 -99.200 -91.000 TRP 389 1.040 50.765 0.139 -12.142 -99.200 -91.000 TRP6 389 1.020 48.644 0.359 -11.106 -99.200 -91.000 HIS 395 0.900 60.547 0.882 -22.839 -99.200 -91.000 PHE 420 1.000 57.621 -7.389 -19.094 -99.200 -91.000 HIS 423 0.900 68.295 -7.701 -15.752 -99.200 -91.000 TRP 430 1.040 61.361 -13.121 -12.827 -99.200 -91.000 TRP6 430 1.020 61.066 -15.015 -14.208 -99.200 -91.000 TYR 434 0.840 52.996 -3.183 -15.989 -99.200 -91.000 PHE 453 1.000 63.590 -21.014 -13.663 -99.200 -91.000 TRP 462 1.040 53.216 -13.971 -11.599 -99.200 -91.000 TRP6 462 1.020 53.172 -13.294 -13.860 -99.200 -91.000 TYR 473 0.840 48.223 -12.121 -11.285 -99.200 -91.000 PHE 475 1.000 43.742 -11.973 -14.928 -99.200 -91.000 TYR 478 0.840 35.123 -14.725 -18.770 -99.200 -91.000 PHE 480 1.000 45.652 -18.622 -18.847 -99.200 -91.000 TYR 516 0.840 61.645 -29.394 -21.457 -99.200 -91.000 TRP 522 1.040 57.608 -27.496 -29.267 -99.200 -91.000 TRP6 522 1.020 58.765 -26.446 -27.495 -99.200 -91.000 TYR 526 0.840 46.356 -28.537 -26.386 -99.200 -91.000 TRP 537 1.040 61.673 -29.280 -28.145 -99.200 -91.000 TRP6 537 1.020 63.648 -29.694 -26.920 -99.200 -91.000 HIS 540 0.900 72.324 -25.821 -26.091 -99.200 -91.000 TYR 543 0.840 62.371 -23.319 -30.142 -99.200 -91.000 HIS 544 0.900 56.644 -14.812 -28.237 -99.200 -91.000 TYR 557 0.840 48.492 -19.160 -30.762 -99.200 -91.000 HIS 581 0.900 51.132 -23.497 -9.398 -99.200 -91.000 PHE 582 1.000 48.773 -17.830 -14.800 -99.200 -91.000 TYR 583 0.840 53.203 -25.445 -15.036 -99.200 -91.000 TYR 606 0.840 49.268 -9.117 -22.756 -99.200 -91.000 PHE 619 1.000 58.050 -15.210 -33.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n1sA1 ALA 1 HA -0.03 -0.07 0.26 -0.75 4.34 3.74 1n1sA1 ALA 1 HB3 -0.04 -0.01 0.08 -0.04 1.41 1.40 1n1sA1 ALA 2 H -0.03 0.10 0.11 -0.55 8.40 8.03 1n1sA1 ALA 2 HA -0.06 0.11 0.56 -0.75 4.34 4.20 1n1sA1 ALA 2 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.48 1n1sA1 SER 3 H -0.07 0.31 -0.35 -0.55 8.46 7.81 1n1sA1 SER 3 HA -0.08 0.12 0.41 -0.75 4.49 4.18 1n1sA1 SER 3 HB2 -0.03 0.05 -0.11 -0.04 3.95 3.82 1n1sA1 SER 3 HB3 -0.03 0.03 -0.10 -0.04 3.93 3.78 1n1sA1 LEU 4 H -0.05 0.22 -0.08 -0.55 8.37 7.92 1n1sA1 LEU 4 HA -0.06 -0.00 0.39 -0.75 4.35 3.92 1n1sA1 LEU 4 HB2 -0.01 0.12 -0.14 -0.04 1.64 1.56 1n1sA1 LEU 4 HB3 -0.02 -0.08 -0.05 -0.04 1.64 1.45 1n1sA1 LEU 4 HG -0.02 0.08 -0.27 -0.04 1.64 1.39 1n1sA1 LEU 4 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 1n1sA1 LEU 4 HD23 0.00 -0.02 -0.22 -0.04 0.89 0.62 1n1sA1 ALA 5 H -0.05 -0.03 0.16 -0.55 8.40 7.93 1n1sA1 ALA 5 HA -0.03 0.19 0.32 -0.75 4.34 4.06 1n1sA1 ALA 5 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.40 1n1sA1 PRO 6 HA -0.01 0.07 0.59 -0.51 4.44 4.57 1n1sA1 PRO 6 HB2 -0.01 0.01 0.11 -0.04 2.28 2.34 1n1sA1 PRO 6 HB3 -0.01 0.03 0.14 -0.04 2.02 2.13 1n1sA1 PRO 6 HG2 -0.01 0.05 0.12 -0.04 2.03 2.15 1n1sA1 PRO 6 HG3 -0.01 0.06 0.12 -0.04 2.03 2.15 1n1sA1 PRO 6 HD2 -0.02 0.09 0.25 -0.04 3.68 3.96 1n1sA1 PRO 6 HD3 -0.02 0.20 0.21 -0.04 3.65 3.99 1n1sA1 GLY 7 H -0.01 0.19 0.20 -0.55 8.43 8.27 1n1sA1 GLY 7 HA2 -0.01 0.01 0.38 -0.51 4.01 3.89 1n1sA1 GLY 7 HA3 -0.01 0.10 0.64 -0.51 4.01 4.23 1n1sA1 SER 8 H -0.02 0.48 -0.43 -0.55 8.46 7.95 1n1sA1 SER 8 HA -0.03 0.09 0.81 -0.75 4.49 4.60 1n1sA1 SER 8 HB2 -0.03 0.23 0.03 -0.04 3.95 4.14 1n1sA1 SER 8 HB3 -0.03 0.11 0.20 -0.04 3.93 4.16 1n1sA1 SER 9 H -0.03 0.39 0.41 -0.55 8.46 8.68 1n1sA1 SER 9 HA -0.01 0.13 0.64 -0.75 4.49 4.49 1n1sA1 SER 9 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 1n1sA1 SER 9 HB3 0.00 0.12 -0.22 -0.04 3.93 3.79 1n1sA1 ARG 10 H 0.01 0.30 0.23 -0.55 8.46 8.44 1n1sA1 ARG 10 HA -0.02 0.24 0.88 -0.75 4.34 4.69 1n1sA1 ARG 10 HB2 -0.02 0.04 -0.13 -0.04 1.90 1.75 1n1sA1 ARG 10 HB3 -0.01 -0.02 -0.34 -0.04 1.80 1.39 1n1sA1 ARG 10 HG2 0.00 -0.04 -0.09 -0.04 1.67 1.50 1n1sA1 ARG 10 HG3 -0.01 -0.01 -0.42 -0.04 1.67 1.20 1n1sA1 ARG 10 HD2 -0.03 0.01 -0.16 -0.04 3.22 3.00 1n1sA1 ARG 10 HD3 0.02 0.01 -0.14 -0.04 3.22 3.07 1n1sA1 VAL 11 H 0.07 0.54 0.36 -0.55 8.24 8.67 1n1sA1 VAL 11 HA 0.03 0.19 0.81 -0.75 4.13 4.40 1n1sA1 VAL 11 HB 0.04 0.03 -0.00 -0.04 2.12 2.15 1n1sA1 VAL 11 HG13 0.10 0.02 -0.12 -0.04 0.97 0.93 1n1sA1 VAL 11 HG23 0.21 0.01 -0.04 -0.04 0.95 1.10 1n1sA1 GLU 12 H -0.01 0.21 0.04 -0.55 8.60 8.31 1n1sA1 GLU 12 HA -0.03 0.10 0.61 -0.75 4.29 4.22 1n1sA1 GLU 12 HB2 -0.02 -0.00 0.05 -0.04 2.09 2.08 1n1sA1 GLU 12 HB3 -0.03 0.03 0.16 -0.04 1.99 2.10 1n1sA1 GLU 12 HG2 -0.02 -0.03 -0.22 -0.04 2.34 2.03 1n1sA1 GLU 12 HG3 -0.01 0.00 -0.12 -0.04 2.34 2.17 1n1sA1 LEU 13 H -0.05 0.25 0.19 -0.55 8.37 8.21 1n1sA1 LEU 13 HA -0.33 0.06 0.26 -0.75 4.35 3.59 1n1sA1 LEU 13 HB2 -0.25 -0.04 0.01 -0.04 1.64 1.33 1n1sA1 LEU 13 HB3 -0.15 0.02 -0.02 -0.04 1.64 1.44 1n1sA1 LEU 13 HG -1.27 0.01 -0.31 -0.04 1.64 0.03 1n1sA1 LEU 13 HD13 -1.41 0.01 -0.08 -0.04 0.93 -0.59 1n1sA1 LEU 13 HD23 -1.39 -0.01 -0.16 -0.04 0.89 -0.72 1n1sA1 PHE 14 H 0.02 0.42 0.02 -0.55 8.34 8.25 1n1sA1 PHE 14 HA -0.65 0.19 0.79 -0.75 4.62 4.20 1n1sA1 PHE 14 HB2 -0.37 -0.13 0.15 -0.04 3.15 2.76 1n1sA1 PHE 14 HB3 -1.57 0.05 -0.07 -0.04 3.06 1.42 1n1sA1 PHE 14 HD2 -0.76 -0.00 -0.19 -0.04 7.28 6.29 1n1sA1 PHE 14 HE2 -0.28 -0.02 -0.29 -0.04 7.38 6.75 1n1sA1 PHE 14 HZ -0.19 0.03 -0.27 -0.04 7.32 6.85 1n1sA1 LYS 15 H -0.18 0.21 -0.03 -0.55 8.42 7.87 1n1sA1 LYS 15 HA 0.03 0.04 0.60 -0.75 4.32 4.24 1n1sA1 LYS 15 HB2 -0.01 -0.14 0.10 -0.04 1.87 1.78 1n1sA1 LYS 15 HB3 0.00 0.08 -0.04 -0.04 1.79 1.80 1n1sA1 LYS 15 HG2 -0.05 -0.04 -0.11 -0.04 1.46 1.22 1n1sA1 LYS 15 HG3 -0.12 0.07 -0.11 -0.04 1.46 1.27 1n1sA1 LYS 15 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.55 1n1sA1 LYS 15 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.57 1n1sA1 LYS 15 HE2 -0.03 -0.14 0.04 -0.04 2.99 2.82 1n1sA1 LYS 15 HE3 -0.07 0.33 0.07 -0.04 2.99 3.28 1n1sA1 ARG 16 H 0.11 0.06 0.14 -0.55 8.46 8.22 1n1sA1 ARG 16 HA 0.15 0.11 0.31 -0.75 4.34 4.15 1n1sA1 ARG 16 HB2 -0.08 0.22 0.08 -0.04 1.90 2.08 1n1sA1 ARG 16 HB3 0.07 0.11 -0.15 -0.04 1.80 1.79 1n1sA1 ARG 16 HG2 0.02 -0.14 0.02 -0.04 1.67 1.52 1n1sA1 ARG 16 HG3 -0.04 0.04 -0.16 -0.04 1.67 1.47 1n1sA1 ARG 16 HD2 -0.06 0.02 -0.20 -0.04 3.22 2.94 1n1sA1 ARG 16 HD3 0.00 -0.06 -0.39 -0.04 3.22 2.73 1n1sA1 LYS 17 H -0.03 0.58 0.35 -0.55 8.42 8.76 1n1sA1 LYS 17 HA -0.02 0.00 0.20 -0.75 4.32 3.75 1n1sA1 LYS 17 HB2 -0.06 0.07 -0.10 -0.04 1.87 1.74 1n1sA1 LYS 17 HB3 -0.04 -0.05 0.18 -0.04 1.79 1.84 1n1sA1 LYS 17 HG2 -0.14 -0.01 0.03 -0.04 1.46 1.30 1n1sA1 LYS 17 HG3 -0.27 0.10 0.03 -0.04 1.46 1.27 1n1sA1 LYS 17 HD2 -0.14 -0.01 -0.04 -0.04 1.69 1.45 1n1sA1 LYS 17 HD3 -0.08 -0.02 0.00 -0.04 1.68 1.54 1n1sA1 LYS 17 HE2 -0.07 0.00 0.01 -0.04 2.99 2.89 1n1sA1 LYS 17 HE3 -0.60 0.01 0.01 -0.04 2.99 2.36 1n1sA1 ASN 18 H 0.09 0.20 -0.21 -0.55 8.53 8.07 1n1sA1 ASN 18 HA 0.03 0.05 0.64 -0.75 4.76 4.72 1n1sA1 ASN 18 HB2 0.01 0.14 -0.35 -0.04 2.88 2.65 1n1sA1 ASN 18 HB3 0.03 -0.05 -0.12 -0.04 2.79 2.61 1n1sA1 ASN 18 HD21 -0.00 -0.06 -0.02 -0.04 7.03 6.91 1n1sA1 ASN 18 HD22 0.00 0.07 0.00 -0.04 7.74 7.77 1n1sA1 SER 19 H 0.10 0.57 0.19 -0.55 8.46 8.77 1n1sA1 SER 19 HA 0.00 0.02 0.49 -0.75 4.49 4.25 1n1sA1 SER 19 HB2 0.09 0.02 0.07 -0.04 3.95 4.09 1n1sA1 SER 19 HB3 -0.13 0.10 0.03 -0.04 3.93 3.88 1n1sA1 THR 20 H 0.03 0.09 0.18 -0.55 8.28 8.04 1n1sA1 THR 20 HA 0.13 0.35 0.85 -0.75 4.39 4.97 1n1sA1 THR 20 HB 0.09 -0.09 -0.22 -0.04 4.32 4.06 1n1sA1 THR 20 HG23 0.05 0.02 -0.26 -0.04 1.22 0.99 1n1sA1 VAL 21 H 0.17 0.53 0.28 -0.55 8.24 8.67 1n1sA1 VAL 21 HA 0.11 0.20 0.68 -0.75 4.13 4.37 1n1sA1 VAL 21 HB 0.17 0.03 -0.12 -0.04 2.12 2.17 1n1sA1 VAL 21 HG13 0.22 0.00 -0.24 -0.04 0.97 0.91 1n1sA1 VAL 21 HG23 0.27 0.01 -0.13 -0.04 0.95 1.07 1n1sA1 PRO 22 HA 0.13 0.13 0.45 -0.51 4.44 4.63 1n1sA1 PRO 22 HB2 0.08 0.03 0.09 -0.04 2.28 2.43 1n1sA1 PRO 22 HB3 0.08 0.03 0.02 -0.04 2.02 2.10 1n1sA1 PRO 22 HG2 0.09 -0.12 0.07 -0.04 2.03 2.04 1n1sA1 PRO 22 HG3 0.08 0.22 0.05 -0.04 2.03 2.34 1n1sA1 PRO 22 HD2 0.11 0.08 -0.12 -0.04 3.68 3.71 1n1sA1 PRO 22 HD3 0.08 0.17 -0.04 -0.04 3.65 3.82 1n1sA1 PHE 23 H 0.29 0.58 0.37 -0.55 8.34 9.02 1n1sA1 PHE 23 HA 0.10 0.02 0.50 -0.75 4.62 4.49 1n1sA1 PHE 23 HB2 0.12 0.00 0.07 -0.04 3.15 3.30 1n1sA1 PHE 23 HB3 0.04 0.05 0.16 -0.04 3.06 3.26 1n1sA1 PHE 23 HD2 -0.01 -0.04 -0.12 -0.04 7.28 7.07 1n1sA1 PHE 23 HE2 0.04 -0.06 -0.09 -0.04 7.38 7.23 1n1sA1 PHE 23 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.22 1n1sA1 GLU 24 H -0.46 0.14 0.16 -0.55 8.60 7.89 1n1sA1 GLU 24 HA -0.18 0.24 0.87 -0.75 4.29 4.47 1n1sA1 GLU 24 HB2 -0.11 0.01 0.01 -0.04 2.09 1.96 1n1sA1 GLU 24 HB3 -0.22 -0.06 0.13 -0.04 1.99 1.80 1n1sA1 GLU 24 HG2 -0.14 0.16 -0.23 -0.04 2.34 2.09 1n1sA1 GLU 24 HG3 -0.09 0.08 -0.20 -0.04 2.34 2.10 1n1sA1 GLU 25 H -0.14 0.79 0.21 -0.55 8.60 8.91 1n1sA1 GLU 25 HA -0.18 0.09 0.47 -0.75 4.29 3.92 1n1sA1 GLU 25 HB2 -0.03 -0.08 0.02 -0.04 2.09 1.96 1n1sA1 GLU 25 HB3 0.00 -0.11 0.11 -0.04 1.99 1.95 1n1sA1 GLU 25 HG2 0.06 0.12 -0.06 -0.04 2.34 2.41 1n1sA1 GLU 25 HG3 0.05 -0.02 -0.06 -0.04 2.34 2.26 1n1sA1 SER 26 H -0.02 0.14 0.15 -0.55 8.46 8.19 1n1sA1 SER 26 HA -0.04 0.15 0.39 -0.75 4.49 4.23 1n1sA1 ASN 27 H -0.02 -0.00 -0.35 -0.55 8.53 7.61 1n1sA1 ASN 27 HA -0.01 0.22 0.61 -0.75 4.76 4.82 1n1sA1 ASN 27 HB2 -0.01 0.05 0.16 -0.04 2.88 3.04 1n1sA1 ASN 27 HB3 -0.01 -0.00 0.04 -0.04 2.79 2.78 1n1sA1 ASN 27 HD21 0.00 0.00 -0.02 -0.04 7.03 6.97 1n1sA1 ASN 27 HD22 -0.00 0.04 0.02 -0.04 7.74 7.76 1n1sA1 GLY 28 H -0.04 0.53 -0.62 -0.55 8.43 7.74 1n1sA1 GLY 28 HA2 -0.04 0.07 0.25 -0.51 4.01 3.78 1n1sA1 GLY 28 HA3 -0.02 0.07 0.32 -0.51 4.01 3.86 1n1sA1 THR 29 H -0.02 -0.03 -0.61 -0.55 8.28 7.08 1n1sA1 THR 29 HA -0.00 0.11 0.52 -0.75 4.39 4.27 1n1sA1 THR 29 HB 0.00 0.05 0.03 -0.04 4.32 4.36 1n1sA1 THR 29 HG23 0.01 -0.04 -0.10 -0.04 1.22 1.05 1n1sA1 ILE 30 H 0.01 0.16 0.18 -0.55 8.25 8.05 1n1sA1 ILE 30 HA 0.00 0.36 1.02 -0.75 4.18 4.82 1n1sA1 ILE 30 HB 0.02 -0.06 0.10 -0.04 1.89 1.92 1n1sA1 ILE 30 HG12 -0.01 0.04 -0.20 -0.04 1.49 1.28 1n1sA1 ILE 30 HG13 -0.01 0.06 -0.38 -0.04 1.21 0.83 1n1sA1 ILE 30 HG23 0.05 -0.01 -0.30 -0.04 0.93 0.63 1n1sA1 ILE 30 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 1n1sA1 ARG 31 H 0.11 0.73 0.27 -0.55 8.46 9.02 1n1sA1 ARG 31 HA 0.07 0.13 0.87 -0.75 4.34 4.66 1n1sA1 ARG 31 HB2 0.07 0.01 0.04 -0.04 1.90 1.98 1n1sA1 ARG 31 HB3 0.10 -0.05 -0.15 -0.04 1.80 1.66 1n1sA1 ARG 31 HG2 0.17 -0.06 -0.28 -0.04 1.67 1.47 1n1sA1 ARG 31 HG3 0.08 0.10 -0.29 -0.04 1.67 1.52 1n1sA1 ARG 31 HD2 0.09 -0.02 -0.08 -0.04 3.22 3.17 1n1sA1 ARG 31 HD3 0.26 -0.02 -0.09 -0.04 3.22 3.33 1n1sA1 GLU 32 H 0.07 0.15 0.10 -0.55 8.60 8.37 1n1sA1 GLU 32 HA 0.11 0.16 0.57 -0.75 4.29 4.38 1n1sA1 GLU 32 HB2 0.05 -0.02 0.15 -0.04 2.09 2.24 1n1sA1 GLU 32 HB3 0.06 0.02 -0.06 -0.04 1.99 1.97 1n1sA1 GLU 32 HG2 0.05 -0.03 -0.05 -0.04 2.34 2.27 1n1sA1 GLU 32 HG3 0.04 0.01 -0.03 -0.04 2.34 2.32 1n1sA1 ARG 33 H 0.16 0.60 0.39 -0.55 8.46 9.06 1n1sA1 ARG 33 HA 0.06 0.11 0.85 -0.75 4.34 4.60 1n1sA1 ARG 33 HB2 0.06 -0.01 -0.05 -0.04 1.90 1.86 1n1sA1 ARG 33 HB3 0.21 -0.02 0.16 -0.04 1.80 2.11 1n1sA1 ARG 33 HG2 0.13 0.22 -0.19 -0.04 1.67 1.79 1n1sA1 ARG 33 HG3 -0.06 -0.03 0.03 -0.04 1.67 1.58 1n1sA1 ARG 33 HD2 -0.67 -0.04 -0.04 -0.04 3.22 2.43 1n1sA1 ARG 33 HD3 -0.80 -0.05 -0.04 -0.04 3.22 2.29 1n1sA1 VAL 34 H 0.05 0.11 0.13 -0.55 8.24 7.98 1n1sA1 VAL 34 HA 0.09 0.20 0.38 -0.75 4.13 4.04 1n1sA1 VAL 34 HB 0.03 -0.04 0.02 -0.04 2.12 2.09 1n1sA1 VAL 34 HG13 0.03 0.02 -0.33 -0.04 0.97 0.66 1n1sA1 VAL 34 HG23 0.04 0.03 -0.08 -0.04 0.95 0.89 1n1sA1 VAL 35 H 0.07 0.36 0.12 -0.55 8.24 8.24 1n1sA1 VAL 35 HA -0.04 0.21 0.92 -0.75 4.13 4.46 1n1sA1 VAL 35 HB -0.42 0.04 -0.07 -0.04 2.12 1.63 1n1sA1 VAL 35 HG13 -0.93 -0.06 -0.48 -0.04 0.97 -0.54 1n1sA1 VAL 35 HG23 -0.18 0.02 -0.21 -0.04 0.95 0.53 1n1sA1 HIS 36 H 0.01 0.50 0.14 -0.55 8.41 8.52 1n1sA1 HIS 36 HA -0.05 -0.03 0.40 -0.75 4.63 4.20 1n1sA1 HIS 36 HB2 -0.04 0.13 -0.09 -0.04 3.26 3.22 1n1sA1 HIS 36 HB3 -0.09 0.12 -0.20 -0.04 3.20 2.99 1n1sA1 HIS 36 HD2 -0.03 0.06 -0.01 -0.04 6.97 6.95 1n1sA1 HIS 36 HE1 -0.05 0.18 0.10 -0.04 7.75 7.93 1n1sA1 SER 37 H -0.11 0.59 0.04 -0.55 8.46 8.43 1n1sA1 SER 37 HA 0.00 0.30 1.01 -0.75 4.49 5.04 1n1sA1 SER 37 HB2 0.04 0.05 -0.09 -0.04 3.95 3.91 1n1sA1 SER 37 HB3 0.07 0.04 -0.08 -0.04 3.93 3.92 1n1sA1 PHE 38 H 0.17 0.68 0.18 -0.55 8.34 8.81 1n1sA1 PHE 38 HA -0.14 0.34 0.97 -0.75 4.62 5.04 1n1sA1 PHE 38 HB2 -0.03 -0.03 0.01 -0.04 3.15 3.06 1n1sA1 PHE 38 HB3 -0.26 -0.01 -0.12 -0.04 3.06 2.63 1n1sA1 PHE 38 HD2 -0.02 0.05 -0.31 -0.04 7.28 6.96 1n1sA1 PHE 38 HE2 0.04 0.07 -0.25 -0.04 7.38 7.20 1n1sA1 PHE 38 HZ 0.02 0.10 -0.28 -0.04 7.32 7.12 1n1sA1 ARG 39 H -0.13 0.47 0.20 -0.55 8.46 8.44 1n1sA1 ARG 39 HA -0.14 0.20 0.79 -0.75 4.34 4.43 1n1sA1 ARG 39 HB2 -0.29 0.01 -0.04 -0.04 1.90 1.54 1n1sA1 ARG 39 HB3 -0.41 -0.07 0.08 -0.04 1.80 1.36 1n1sA1 ARG 39 HG2 -0.46 0.12 -0.19 -0.04 1.67 1.11 1n1sA1 ARG 39 HG3 -0.38 -0.02 -0.35 -0.04 1.67 0.89 1n1sA1 ARG 39 HD2 -1.78 -0.01 -0.07 -0.04 3.22 1.32 1n1sA1 ARG 39 HD3 -0.60 0.09 -0.05 -0.04 3.22 2.62 1n1sA1 ILE 40 H -0.26 0.12 0.12 -0.55 8.25 7.68 1n1sA1 ILE 40 HA -0.04 0.06 0.34 -0.75 4.18 3.78 1n1sA1 ILE 40 HB -0.11 -0.03 0.18 -0.04 1.89 1.89 1n1sA1 ILE 40 HG12 -0.26 -0.08 -0.47 -0.04 1.49 0.64 1n1sA1 ILE 40 HG13 -0.20 -0.06 -0.03 -0.04 1.21 0.88 1n1sA1 ILE 40 HG23 0.06 0.01 0.02 -0.04 0.93 0.97 1n1sA1 ILE 40 HD13 -0.67 0.03 0.04 -0.04 0.88 0.24 1n1sA1 PRO 41 HA -0.11 0.34 0.46 -0.51 4.44 4.63 1n1sA1 PRO 41 HB2 0.00 0.01 -0.29 -0.04 2.28 1.96 1n1sA1 PRO 41 HB3 -0.10 -0.03 -0.25 -0.04 2.02 1.60 1n1sA1 PRO 41 HG2 0.09 0.04 -0.20 -0.04 2.03 1.91 1n1sA1 PRO 41 HG3 0.08 0.01 -0.22 -0.04 2.03 1.86 1n1sA1 PRO 41 HD2 0.13 -0.00 0.01 -0.04 3.68 3.78 1n1sA1 PRO 41 HD3 -0.01 0.03 -0.09 -0.04 3.65 3.54 1n1sA1 THR 42 H -0.01 0.61 0.31 -0.55 8.28 8.65 1n1sA1 THR 42 HA 0.08 0.11 0.52 -0.75 4.39 4.34 1n1sA1 THR 42 HB 0.07 -0.04 0.04 -0.04 4.32 4.35 1n1sA1 THR 42 HG23 0.11 -0.01 -0.17 -0.04 1.22 1.11 1n1sA1 ILE 43 H 0.13 0.20 0.06 -0.55 8.25 8.08 1n1sA1 ILE 43 HA 0.15 0.36 1.08 -0.75 4.18 5.02 1n1sA1 ILE 43 HB 0.18 -0.02 -0.16 -0.04 1.89 1.85 1n1sA1 ILE 43 HG12 0.19 -0.01 -0.32 -0.04 1.49 1.32 1n1sA1 ILE 43 HG13 0.22 0.07 -0.22 -0.04 1.21 1.24 1n1sA1 ILE 43 HG23 0.22 -0.02 -0.22 -0.04 0.93 0.86 1n1sA1 ILE 43 HD13 0.32 -0.02 -0.22 -0.04 0.88 0.92 1n1sA1 VAL 44 H 0.15 0.67 0.26 -0.55 8.24 8.77 1n1sA1 VAL 44 HA 0.13 0.21 0.90 -0.75 4.13 4.61 1n1sA1 VAL 44 HB 0.11 -0.02 0.04 -0.04 2.12 2.21 1n1sA1 VAL 44 HG13 0.13 0.00 -0.23 -0.04 0.97 0.82 1n1sA1 VAL 44 HG23 0.13 0.02 -0.20 -0.04 0.95 0.87 1n1sA1 ASN 45 H 0.09 0.24 0.13 -0.55 8.53 8.44 1n1sA1 ASN 45 HA 0.05 0.25 0.76 -0.75 4.76 5.06 1n1sA1 ASN 45 HB2 0.06 0.02 -0.13 -0.04 2.88 2.79 1n1sA1 ASN 45 HB3 0.06 0.03 0.14 -0.04 2.79 2.99 1n1sA1 ASN 45 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 1n1sA1 ASN 45 HD22 0.03 0.07 0.02 -0.04 7.74 7.81 1n1sA1 VAL 46 H 0.02 0.85 0.12 -0.55 8.24 8.68 1n1sA1 VAL 46 HA 0.02 0.22 0.96 -0.75 4.13 4.57 1n1sA1 VAL 46 HB -0.03 -0.00 0.07 -0.04 2.12 2.12 1n1sA1 VAL 46 HG13 -0.05 0.05 -0.17 -0.04 0.97 0.76 1n1sA1 VAL 46 HG23 0.03 0.00 -0.28 -0.04 0.95 0.66 1n1sA1 ASP 47 H 0.00 0.23 0.02 -0.55 8.40 8.11 1n1sA1 ASP 47 HA -0.01 0.03 0.29 -0.75 4.63 4.19 1n1sA1 ASP 47 HB2 -0.04 0.10 -0.49 -0.04 2.71 2.24 1n1sA1 ASP 47 HB3 -0.03 0.02 0.20 -0.04 2.70 2.85 1n1sA1 GLY 48 H -0.01 0.02 -0.39 -0.55 8.43 7.51 1n1sA1 GLY 48 HA2 -0.02 -0.04 0.21 -0.51 4.01 3.65 1n1sA1 GLY 48 HA3 -0.02 0.19 0.60 -0.51 4.01 4.26 1n1sA1 VAL 49 H -0.02 0.55 -0.42 -0.55 8.24 7.80 1n1sA1 VAL 49 HA -0.05 0.23 0.92 -0.75 4.13 4.48 1n1sA1 VAL 49 HB -0.03 0.05 0.03 -0.04 2.12 2.12 1n1sA1 VAL 49 HG13 0.03 -0.00 -0.33 -0.04 0.97 0.63 1n1sA1 VAL 49 HG23 -0.05 0.01 -0.19 -0.04 0.95 0.68 1n1sA1 MET 50 H -0.11 0.44 0.26 -0.55 8.47 8.51 1n1sA1 MET 50 HA 0.04 0.22 0.69 -0.75 4.52 4.72 1n1sA1 MET 50 HB2 -0.32 -0.11 0.13 -0.04 2.15 1.81 1n1sA1 MET 50 HB3 0.07 0.04 -0.11 -0.04 2.03 1.99 1n1sA1 MET 50 HG2 -0.07 0.04 -0.14 -0.04 2.63 2.43 1n1sA1 MET 50 HG3 -0.16 -0.01 -0.06 -0.04 2.56 2.29 1n1sA1 MET 50 HE3 -0.64 0.04 -0.16 -0.04 2.10 1.30 1n1sA1 VAL 51 H 0.15 0.70 0.28 -0.55 8.24 8.82 1n1sA1 VAL 51 HA 0.31 0.20 1.00 -0.75 4.13 4.88 1n1sA1 VAL 51 HB 0.17 -0.07 -0.02 -0.04 2.12 2.15 1n1sA1 VAL 51 HG13 0.30 -0.00 -0.27 -0.04 0.97 0.96 1n1sA1 VAL 51 HG23 0.09 0.03 -0.34 -0.04 0.95 0.69 1n1sA1 ALA 52 H 0.34 0.85 0.31 -0.55 8.40 9.35 1n1sA1 ALA 52 HA 0.16 0.26 1.07 -0.75 4.34 5.08 1n1sA1 ALA 52 HB3 0.16 -0.02 -0.01 -0.04 1.41 1.49 1n1sA1 ILE 53 H 0.07 0.77 0.37 -0.55 8.25 8.90 1n1sA1 ILE 53 HA 0.04 0.30 0.95 -0.75 4.18 4.71 1n1sA1 ILE 53 HB 0.05 -0.03 0.06 -0.04 1.89 1.92 1n1sA1 ILE 53 HG12 0.12 -0.02 -0.21 -0.04 1.49 1.35 1n1sA1 ILE 53 HG13 0.16 0.00 -0.47 -0.04 1.21 0.86 1n1sA1 ILE 53 HG23 -0.03 0.00 -0.16 -0.04 0.93 0.70 1n1sA1 ILE 53 HD13 0.16 0.03 -0.22 -0.04 0.88 0.80 1n1sA1 ALA 54 H -0.09 0.60 0.29 -0.55 8.40 8.66 1n1sA1 ALA 54 HA -0.15 0.30 0.54 -0.75 4.34 4.27 1n1sA1 ALA 54 HB3 -0.47 0.01 -0.26 -0.04 1.41 0.65 1n1sA1 ASP 55 H -0.14 0.74 0.29 -0.55 8.40 8.74 1n1sA1 ASP 55 HA -0.13 0.13 0.72 -0.75 4.63 4.60 1n1sA1 ASP 55 HB2 -0.17 -0.03 0.15 -0.04 2.71 2.62 1n1sA1 ASP 55 HB3 -0.18 0.05 -0.14 -0.04 2.70 2.39 1n1sA1 ALA 56 H -0.17 0.81 0.42 -0.55 8.40 8.91 1n1sA1 ALA 56 HA -0.47 0.16 0.81 -0.75 4.34 4.08 1n1sA1 ALA 56 HB3 -0.37 -0.02 0.08 -0.04 1.41 1.06 1n1sA1 ARG 57 H -0.41 0.73 0.13 -0.55 8.46 8.36 1n1sA1 ARG 57 HA -0.16 0.15 0.78 -0.75 4.34 4.36 1n1sA1 ARG 57 HB2 -0.18 -0.07 0.16 -0.04 1.90 1.78 1n1sA1 ARG 57 HB3 -0.14 0.25 0.11 -0.04 1.80 1.98 1n1sA1 ARG 57 HG2 -0.18 -0.03 -0.21 -0.04 1.67 1.21 1n1sA1 ARG 57 HG3 -0.22 -0.02 -0.17 -0.04 1.67 1.22 1n1sA1 ARG 57 HD2 -0.24 -0.06 -0.09 -0.04 3.22 2.78 1n1sA1 ARG 57 HD3 -0.16 0.19 -0.20 -0.04 3.22 3.01 1n1sA1 TYR 58 H 0.03 0.50 0.25 -0.55 8.29 8.53 1n1sA1 TYR 58 HA -0.09 -0.05 0.25 -0.75 4.56 3.92 1n1sA1 TYR 58 HB2 0.15 0.07 0.20 -0.04 3.06 3.44 1n1sA1 TYR 58 HB3 -0.02 0.02 0.03 -0.04 2.98 2.96 1n1sA1 TYR 58 HD2 -0.02 0.15 -0.07 -0.04 7.15 7.17 1n1sA1 TYR 58 HE2 -0.00 -0.03 -0.08 -0.04 6.85 6.70 1n1sA1 GLU 59 H 0.08 0.11 -0.02 -0.55 8.60 8.22 1n1sA1 GLU 59 HA 0.03 0.22 0.89 -0.75 4.29 4.68 1n1sA1 GLU 59 HB2 0.02 -0.02 0.09 -0.04 2.09 2.14 1n1sA1 GLU 59 HB3 -0.02 0.01 0.08 -0.04 1.99 2.01 1n1sA1 GLU 59 HG2 0.07 -0.07 -0.05 -0.04 2.34 2.25 1n1sA1 GLU 59 HG3 -0.04 0.02 0.04 -0.04 2.34 2.31 1n1sA1 THR 60 H -0.15 0.26 0.06 -0.55 8.28 7.90 1n1sA1 THR 60 HA -1.29 0.15 0.52 -0.75 4.39 3.01 1n1sA1 THR 60 HB -0.20 0.19 -0.07 -0.04 4.32 4.20 1n1sA1 THR 60 HG23 0.01 -0.00 -0.20 -0.04 1.22 0.98 1n1sA1 SER 61 H -0.47 0.21 0.15 -0.55 8.46 7.80 1n1sA1 SER 61 HA -0.16 0.15 0.57 -0.75 4.49 4.29 1n1sA1 SER 61 HB2 -0.13 -0.06 0.03 -0.04 3.95 3.75 1n1sA1 SER 61 HB3 0.18 0.00 0.06 -0.04 3.93 4.13 1n1sA1 PHE 62 H -0.33 -0.02 -0.24 -0.55 8.34 7.20 1n1sA1 PHE 62 HA -0.13 0.03 0.32 -0.75 4.62 4.09 1n1sA1 PHE 62 HB2 -0.10 0.05 -0.13 -0.04 3.15 2.92 1n1sA1 PHE 62 HB3 -0.10 -0.06 -0.08 -0.04 3.06 2.78 1n1sA1 PHE 62 HD2 -0.12 0.00 -0.02 -0.04 7.28 7.11 1n1sA1 PHE 62 HE2 -0.13 0.02 -0.01 -0.04 7.38 7.22 1n1sA1 PHE 62 HZ -0.08 0.02 -0.01 -0.04 7.32 7.21 1n1sA1 ASP 63 H 0.06 0.07 0.08 -0.55 8.40 8.07 1n1sA1 ASP 63 HA -0.08 0.11 0.33 -0.75 4.63 4.24 1n1sA1 ASP 63 HB2 -0.05 -0.06 0.04 -0.04 2.71 2.60 1n1sA1 ASP 63 HB3 -0.11 0.02 -0.09 -0.04 2.70 2.48 1n1sA1 ASN 64 H -0.01 0.00 -0.27 -0.55 8.53 7.70 1n1sA1 ASN 64 HA -0.04 0.21 0.53 -0.75 4.76 4.70 1n1sA1 ASN 64 HB2 -0.06 -0.07 0.10 -0.04 2.88 2.81 1n1sA1 ASN 64 HB3 -0.03 0.04 0.11 -0.04 2.79 2.88 1n1sA1 ASN 64 HD21 -0.02 0.32 -0.60 -0.04 7.03 6.69 1n1sA1 ASN 64 HD22 -0.03 0.40 -0.26 -0.04 7.74 7.81 1n1sA1 SER 65 H 0.01 0.59 -0.07 -0.55 8.46 8.44 1n1sA1 SER 65 HA 0.06 0.10 0.61 -0.75 4.49 4.51 1n1sA1 SER 65 HB2 0.06 -0.16 0.06 -0.04 3.95 3.86 1n1sA1 SER 65 HB3 0.06 -0.04 -0.40 -0.04 3.93 3.51 1n1sA1 PHE 66 H 0.21 0.07 0.17 -0.55 8.34 8.24 1n1sA1 PHE 66 HA 0.05 0.36 0.42 -0.75 4.62 4.69 1n1sA1 PHE 66 HB2 -0.01 0.22 0.21 -0.04 3.15 3.53 1n1sA1 PHE 66 HB3 0.03 -0.17 0.25 -0.04 3.06 3.13 1n1sA1 PHE 66 HD2 -0.10 -0.04 -0.03 -0.04 7.28 7.07 1n1sA1 PHE 66 HE2 -0.31 -0.05 -0.02 -0.04 7.38 6.96 1n1sA1 PHE 66 HZ 0.20 -0.00 -0.03 -0.04 7.32 7.45 1n1sA1 ILE 67 H -0.23 0.47 0.48 -0.55 8.25 8.42 1n1sA1 ILE 67 HA -0.07 0.24 1.18 -0.75 4.18 4.78 1n1sA1 ILE 67 HB -0.08 -0.08 0.08 -0.04 1.89 1.76 1n1sA1 ILE 67 HG12 -0.09 -0.06 -0.20 -0.04 1.49 1.10 1n1sA1 ILE 67 HG13 -0.03 0.05 -0.77 -0.04 1.21 0.42 1n1sA1 ILE 67 HG23 -0.14 0.01 -0.14 -0.04 0.93 0.62 1n1sA1 ILE 67 HD13 -0.08 0.02 -0.10 -0.04 0.88 0.67 1n1sA1 GLU 68 H -0.15 0.48 0.42 -0.55 8.60 8.81 1n1sA1 GLU 68 HA -0.09 0.12 0.85 -0.75 4.29 4.42 1n1sA1 GLU 68 HB2 0.21 -0.03 0.08 -0.04 2.09 2.32 1n1sA1 GLU 68 HB3 0.03 0.17 0.19 -0.04 1.99 2.33 1n1sA1 GLU 68 HG2 -0.08 -0.09 0.20 -0.04 2.34 2.33 1n1sA1 GLU 68 HG3 -0.09 -0.01 -0.32 -0.04 2.34 1.88 1n1sA1 THR 69 H -0.10 0.53 0.27 -0.55 8.28 8.43 1n1sA1 THR 69 HA -0.11 0.20 0.92 -0.75 4.39 4.64 1n1sA1 THR 69 HB -0.21 -0.17 0.18 -0.04 4.32 4.07 1n1sA1 THR 69 HG23 -0.16 0.02 -0.16 -0.04 1.22 0.88 1n1sA1 ALA 70 H -0.05 0.60 0.41 -0.55 8.40 8.82 1n1sA1 ALA 70 HA 0.00 0.16 0.94 -0.75 4.34 4.69 1n1sA1 ALA 70 HB3 0.16 0.00 0.00 -0.04 1.41 1.54 1n1sA1 VAL 71 H 0.09 0.64 0.34 -0.55 8.24 8.76 1n1sA1 VAL 71 HA 0.18 0.39 0.96 -0.75 4.13 4.91 1n1sA1 VAL 71 HB 0.16 -0.09 -0.07 -0.04 2.12 2.08 1n1sA1 VAL 71 HG13 0.46 -0.01 -0.30 -0.04 0.97 1.08 1n1sA1 VAL 71 HG23 -0.06 -0.01 -0.29 -0.04 0.95 0.54 1n1sA1 LYS 72 H 0.28 0.62 0.30 -0.55 8.42 9.07 1n1sA1 LYS 72 HA 0.07 0.43 0.91 -0.75 4.32 4.98 1n1sA1 LYS 72 HB2 -0.35 -0.07 0.04 -0.04 1.87 1.44 1n1sA1 LYS 72 HB3 -0.21 -0.02 -0.05 -0.04 1.79 1.48 1n1sA1 LYS 72 HG2 -0.30 0.05 -0.03 -0.04 1.46 1.13 1n1sA1 LYS 72 HG3 -0.47 -0.05 -0.27 -0.04 1.46 0.62 1n1sA1 LYS 72 HD2 -2.09 -0.08 -0.21 -0.04 1.69 -0.73 1n1sA1 LYS 72 HD3 -0.92 -0.00 -0.13 -0.04 1.68 0.59 1n1sA1 LYS 72 HE2 -0.95 -0.05 -0.11 -0.04 2.99 1.85 1n1sA1 LYS 72 HE3 -1.04 0.21 -0.01 -0.04 2.99 2.12 1n1sA1 TYR 73 H -0.03 0.52 0.30 -0.55 8.29 8.53 1n1sA1 TYR 73 HA 0.29 0.30 1.05 -0.75 4.56 5.45 1n1sA1 TYR 73 HB2 0.06 0.09 0.01 -0.04 3.06 3.18 1n1sA1 TYR 73 HB3 0.18 -0.04 -0.16 -0.04 2.98 2.92 1n1sA1 TYR 73 HD2 0.08 -0.01 -0.32 -0.04 7.15 6.86 1n1sA1 TYR 73 HE2 0.06 0.07 -0.17 -0.04 6.85 6.76 1n1sA1 SER 74 H -0.07 0.64 0.29 -0.55 8.46 8.77 1n1sA1 SER 74 HA -0.38 0.17 0.96 -0.75 4.49 4.49 1n1sA1 SER 74 HB2 -2.08 0.21 -0.09 -0.04 3.95 1.94 1n1sA1 SER 74 HB3 -1.40 -0.02 0.04 -0.04 3.93 2.51 1n1sA1 VAL 75 H -0.18 0.22 0.15 -0.55 8.24 7.88 1n1sA1 VAL 75 HA -0.08 0.23 0.82 -0.75 4.13 4.34 1n1sA1 VAL 75 HB -0.05 0.06 0.02 -0.04 2.12 2.12 1n1sA1 VAL 75 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.69 1n1sA1 VAL 75 HG23 -0.07 0.06 -0.09 -0.04 0.95 0.81 1n1sA1 ASP 76 H -0.28 -0.01 -0.12 -0.55 8.40 7.43 1n1sA1 ASP 76 HA -0.10 0.34 0.92 -0.75 4.63 5.03 1n1sA1 ASP 76 HB2 -0.09 0.07 0.20 -0.04 2.71 2.85 1n1sA1 ASP 76 HB3 -0.09 0.12 -0.03 -0.04 2.70 2.65 1n1sA1 ASP 77 H -0.20 0.23 -0.22 -0.55 8.40 7.67 1n1sA1 ASP 77 HA -0.20 0.03 0.22 -0.75 4.63 3.93 1n1sA1 ASP 77 HB2 0.01 0.11 -0.22 -0.04 2.71 2.58 1n1sA1 ASP 77 HB3 0.10 0.03 0.12 -0.04 2.70 2.91 1n1sA1 GLY 78 H -0.63 -0.07 -0.35 -0.55 8.43 6.82 1n1sA1 GLY 78 HA2 -0.98 0.00 0.09 -0.51 4.01 2.61 1n1sA1 GLY 78 HA3 0.11 0.21 0.56 -0.51 4.01 4.38 1n1sA1 ALA 79 H -0.20 0.29 -0.23 -0.55 8.40 7.71 1n1sA1 ALA 79 HA 0.01 0.10 0.48 -0.75 4.34 4.18 1n1sA1 ALA 79 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.38 1n1sA1 THR 80 H -0.32 -0.00 -0.02 -0.55 8.28 7.39 1n1sA1 THR 80 HA -0.03 0.26 0.81 -0.75 4.39 4.68 1n1sA1 THR 80 HB -0.08 0.07 0.02 -0.04 4.32 4.28 1n1sA1 THR 80 HG23 -0.06 0.01 -0.19 -0.04 1.22 0.94 1n1sA1 TRP 81 H 0.08 0.29 0.14 -0.55 7.97 7.94 1n1sA1 TRP 81 HA -0.24 0.29 0.94 -0.75 4.62 4.86 1n1sA1 TRP 81 HB2 -0.24 0.01 -0.04 -0.04 3.23 2.92 1n1sA1 TRP 81 HB3 -0.27 0.03 -0.09 -0.04 3.23 2.86 1n1sA1 TRP 81 HD1 -0.17 0.04 -0.33 -0.04 7.22 6.73 1n1sA1 TRP 81 HE1 -0.24 0.21 -0.15 -0.04 10.20 9.97 1n1sA1 TRP 81 HE3 -0.19 -0.02 -0.64 -0.04 7.59 6.70 1n1sA1 TRP 81 HZ2 -1.60 0.04 -0.17 -0.04 7.44 5.68 1n1sA1 TRP 81 HZ3 -0.13 0.05 -0.31 -0.04 7.13 6.70 1n1sA1 TRP 81 HH2 -0.61 -0.01 -0.22 -0.04 7.19 6.31 1n1sA1 ASN 82 H -0.40 0.55 0.36 -0.55 8.53 8.50 1n1sA1 ASN 82 HA -0.14 0.16 0.92 -0.75 4.76 4.95 1n1sA1 ASN 82 HB2 -1.40 -0.02 0.11 -0.04 2.88 1.53 1n1sA1 ASN 82 HB3 -0.28 0.06 0.02 -0.04 2.79 2.54 1n1sA1 ASN 82 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 1n1sA1 ASN 82 HD22 0.06 0.05 0.03 -0.04 7.74 7.83 1n1sA1 THR 83 H -0.04 0.19 0.21 -0.55 8.28 8.09 1n1sA1 THR 83 HA 0.01 0.34 1.15 -0.75 4.39 5.13 1n1sA1 THR 83 HB -0.00 -0.05 0.13 -0.04 4.32 4.36 1n1sA1 THR 83 HG23 -0.00 0.05 0.03 -0.04 1.22 1.26 1n1sA1 GLN 84 H 0.12 0.70 0.44 -0.55 8.47 9.18 1n1sA1 GLN 84 HA 0.12 0.18 0.87 -0.75 4.36 4.77 1n1sA1 GLN 84 HB2 0.21 -0.08 -0.13 -0.04 2.15 2.12 1n1sA1 GLN 84 HB3 0.19 0.07 -0.04 -0.04 2.02 2.20 1n1sA1 GLN 84 HG2 0.28 0.09 -0.18 -0.04 2.40 2.55 1n1sA1 GLN 84 HG3 0.37 -0.08 -0.51 -0.04 2.39 2.13 1n1sA1 GLN 84 HE21 0.24 0.27 0.09 -0.04 6.97 7.53 1n1sA1 GLN 84 HE22 0.29 -0.00 0.00 -0.04 7.69 7.94 1n1sA1 ILE 85 H 0.06 0.28 0.12 -0.55 8.25 8.16 1n1sA1 ILE 85 HA -0.02 0.15 0.84 -0.75 4.18 4.41 1n1sA1 ILE 85 HB 0.04 0.07 0.15 -0.04 1.89 2.11 1n1sA1 ILE 85 HG12 0.14 -0.05 -0.28 -0.04 1.49 1.26 1n1sA1 ILE 85 HG13 0.23 -0.02 -0.20 -0.04 1.21 1.18 1n1sA1 ILE 85 HG23 0.01 -0.02 -0.25 -0.04 0.93 0.62 1n1sA1 ILE 85 HD13 0.11 0.00 -0.12 -0.04 0.88 0.83 1n1sA1 ALA 86 H -0.30 0.43 0.09 -0.55 8.40 8.07 1n1sA1 ALA 86 HA -0.87 0.09 0.51 -0.75 4.34 3.32 1n1sA1 ALA 86 HB3 -1.59 -0.01 -0.12 -0.04 1.41 -0.35 1n1sA1 ILE 87 H -0.24 0.33 0.03 -0.55 8.25 7.82 1n1sA1 ILE 87 HA -0.13 0.23 0.86 -0.75 4.18 4.38 1n1sA1 ILE 87 HB -0.15 -0.15 0.05 -0.04 1.89 1.60 1n1sA1 ILE 87 HG12 -0.18 0.19 -0.31 -0.04 1.49 1.16 1n1sA1 ILE 87 HG13 -0.36 -0.15 -0.46 -0.04 1.21 0.20 1n1sA1 ILE 87 HG23 -0.10 0.07 -0.08 -0.04 0.93 0.77 1n1sA1 ILE 87 HD13 -0.13 -0.01 -0.20 -0.04 0.88 0.50 1n1sA1 LYS 88 H -0.07 0.20 0.09 -0.55 8.42 8.09 1n1sA1 LYS 88 HA -0.03 0.05 0.75 -0.75 4.32 4.33 1n1sA1 LYS 88 HB2 -0.05 0.02 0.08 -0.04 1.87 1.88 1n1sA1 LYS 88 HB3 -0.04 0.10 0.09 -0.04 1.79 1.90 1n1sA1 LYS 88 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.36 1n1sA1 LYS 88 HG3 -0.04 -0.01 -0.09 -0.04 1.46 1.27 1n1sA1 LYS 88 HD2 -0.05 0.01 0.00 -0.04 1.69 1.61 1n1sA1 LYS 88 HD3 -0.10 0.05 0.02 -0.04 1.68 1.61 1n1sA1 LYS 88 HE2 -0.06 0.02 0.00 -0.04 2.99 2.90 1n1sA1 LYS 88 HE3 -0.10 -0.08 0.05 -0.04 2.99 2.82 1n1sA1 ASN 89 H -0.08 0.09 0.15 -0.55 8.53 8.15 1n1sA1 ASN 89 HA -0.08 0.20 0.75 -0.75 4.76 4.88 1n1sA1 ASN 89 HB2 -0.08 -0.15 -0.03 -0.04 2.88 2.58 1n1sA1 ASN 89 HB3 -0.15 0.15 0.10 -0.04 2.79 2.86 1n1sA1 ASN 89 HD21 -1.77 -0.06 -0.06 -0.04 7.03 5.10 1n1sA1 ASN 89 HD22 -0.54 0.40 0.04 -0.04 7.74 7.60 1n1sA1 SER 90 H -0.03 0.15 0.10 -0.55 8.46 8.13 1n1sA1 SER 90 HA -0.02 0.19 0.29 -0.75 4.49 4.19 1n1sA1 SER 90 HB2 -0.01 0.06 0.07 -0.04 3.95 4.03 1n1sA1 SER 90 HB3 -0.03 0.05 0.06 -0.04 3.93 3.97 1n1sA1 ARG 91 H 0.07 0.03 -0.24 -0.55 8.46 7.77 1n1sA1 ARG 91 HA 0.24 0.03 0.28 -0.75 4.34 4.14 1n1sA1 ARG 91 HB2 0.05 0.26 0.07 -0.04 1.90 2.24 1n1sA1 ARG 91 HB3 0.10 -0.05 0.17 -0.04 1.80 1.98 1n1sA1 ARG 91 HG2 0.06 0.17 -0.35 -0.04 1.67 1.51 1n1sA1 ARG 91 HG3 0.05 0.01 -0.08 -0.04 1.67 1.61 1n1sA1 ARG 91 HD2 0.32 -0.03 -0.01 -0.04 3.22 3.46 1n1sA1 ARG 91 HD3 0.41 -0.05 -0.03 -0.04 3.22 3.50 1n1sA1 ALA 92 H 0.07 -0.04 -0.24 -0.55 8.40 7.65 1n1sA1 ALA 92 HA 0.04 0.17 0.49 -0.75 4.34 4.28 1n1sA1 ALA 92 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1n1sA1 SER 93 H 0.11 0.11 -0.01 -0.55 8.46 8.12 1n1sA1 SER 93 HA 0.04 0.18 0.48 -0.75 4.49 4.43 1n1sA1 SER 93 HB2 0.03 -0.03 0.17 -0.04 3.95 4.08 1n1sA1 SER 93 HB3 0.04 0.11 -0.30 -0.04 3.93 3.74 1n1sA1 SER 94 H 0.02 0.21 0.12 -0.55 8.46 8.27 1n1sA1 SER 94 HA -0.02 0.12 0.44 -0.75 4.49 4.27 1n1sA1 SER 94 HB2 -0.04 0.02 0.14 -0.04 3.95 4.03 1n1sA1 SER 94 HB3 -0.04 0.01 0.12 -0.04 3.93 3.98 1n1sA1 VAL 95 H 0.09 0.00 -0.54 -0.55 8.24 7.25 1n1sA1 VAL 95 HA 0.13 0.13 0.58 -0.75 4.13 4.23 1n1sA1 VAL 95 HB 0.04 0.03 -0.27 -0.04 2.12 1.88 1n1sA1 VAL 95 HG13 0.03 -0.02 -0.26 -0.04 0.97 0.68 1n1sA1 VAL 95 HG23 0.04 -0.02 -0.42 -0.04 0.95 0.51 1n1sA1 SER 96 H 0.20 0.21 -0.21 -0.55 8.46 8.12 1n1sA1 SER 96 HA 0.09 0.21 0.54 -0.75 4.49 4.58 1n1sA1 SER 96 HB2 0.17 0.05 0.19 -0.04 3.95 4.32 1n1sA1 SER 96 HB3 0.04 -0.17 0.20 -0.04 3.93 3.96 1n1sA1 ARG 97 H 0.06 0.52 0.46 -0.55 8.46 8.94 1n1sA1 ARG 97 HA -0.11 0.25 1.04 -0.75 4.34 4.75 1n1sA1 ARG 97 HB2 -0.00 -0.05 -0.02 -0.04 1.90 1.78 1n1sA1 ARG 97 HB3 -0.01 0.39 -0.07 -0.04 1.80 2.07 1n1sA1 ARG 97 HG2 0.15 -0.05 0.10 -0.04 1.67 1.84 1n1sA1 ARG 97 HG3 0.25 -0.14 -0.04 -0.04 1.67 1.70 1n1sA1 ARG 97 HD2 -0.03 0.18 0.10 -0.04 3.22 3.43 1n1sA1 ARG 97 HD3 0.02 0.17 0.05 -0.04 3.22 3.41 1n1sA1 VAL 98 H -0.09 0.56 0.22 -0.55 8.24 8.39 1n1sA1 VAL 98 HA -0.06 0.32 0.93 -0.75 4.13 4.56 1n1sA1 VAL 98 HB -0.11 -0.02 -0.06 -0.04 2.12 1.89 1n1sA1 VAL 98 HG13 -0.11 -0.01 -0.05 -0.04 0.97 0.76 1n1sA1 VAL 98 HG23 -0.10 -0.00 -0.11 -0.04 0.95 0.69 1n1sA1 MET 99 H -0.05 0.55 0.25 -0.55 8.47 8.68 1n1sA1 MET 99 HA -0.08 0.10 0.73 -0.75 4.52 4.51 1n1sA1 MET 99 HB2 -0.08 -0.09 0.03 -0.04 2.15 1.97 1n1sA1 MET 99 HB3 -0.05 0.10 -0.43 -0.04 2.03 1.61 1n1sA1 MET 99 HG2 0.12 0.13 -0.08 -0.04 2.63 2.76 1n1sA1 MET 99 HG3 -0.01 -0.04 -0.26 -0.04 2.56 2.21 1n1sA1 MET 99 HE3 -0.11 -0.03 -0.04 -0.04 2.10 1.88 1n1sA1 ASP 100 H -0.09 0.14 0.12 -0.55 8.40 8.02 1n1sA1 ASP 100 HA -0.05 0.04 0.35 -0.75 4.63 4.22 1n1sA1 ASP 100 HB2 -0.10 0.08 0.04 -0.04 2.71 2.69 1n1sA1 ASP 100 HB3 -0.07 0.07 0.15 -0.04 2.70 2.81 1n1sA1 ALA 101 H -0.05 0.03 -0.05 -0.55 8.40 7.77 1n1sA1 ALA 101 HA -0.05 0.29 0.42 -0.75 4.34 4.25 1n1sA1 ALA 101 HB3 -0.03 0.00 -0.10 -0.04 1.41 1.24 1n1sA1 THR 102 H -0.01 0.53 0.43 -0.55 8.28 8.68 1n1sA1 THR 102 HA 0.11 0.24 0.94 -0.75 4.39 4.93 1n1sA1 THR 102 HB -0.05 -0.05 0.22 -0.04 4.32 4.40 1n1sA1 THR 102 HG23 0.25 0.03 -0.05 -0.04 1.22 1.41 1n1sA1 VAL 103 H 0.19 0.72 0.33 -0.55 8.24 8.93 1n1sA1 VAL 103 HA 0.28 0.39 1.08 -0.75 4.13 5.13 1n1sA1 VAL 103 HB 0.15 -0.04 -0.05 -0.04 2.12 2.14 1n1sA1 VAL 103 HG13 0.19 -0.01 -0.29 -0.04 0.97 0.82 1n1sA1 VAL 103 HG23 0.13 -0.00 -0.32 -0.04 0.95 0.71 1n1sA1 ILE 104 H 0.27 0.64 0.37 -0.55 8.25 8.98 1n1sA1 ILE 104 HA 0.09 0.22 0.84 -0.75 4.18 4.57 1n1sA1 ILE 104 HB 0.06 -0.04 0.05 -0.04 1.89 1.92 1n1sA1 ILE 104 HG12 -0.13 -0.00 -0.20 -0.04 1.49 1.12 1n1sA1 ILE 104 HG13 -0.25 -0.04 -0.41 -0.04 1.21 0.46 1n1sA1 ILE 104 HG23 -0.01 -0.02 -0.34 -0.04 0.93 0.52 1n1sA1 ILE 104 HD13 -0.76 -0.00 -0.22 -0.04 0.88 -0.14 1n1sA1 VAL 105 H 0.10 0.22 0.13 -0.55 8.24 8.15 1n1sA1 VAL 105 HA 0.15 0.32 1.10 -0.75 4.13 4.94 1n1sA1 VAL 105 HB 0.08 -0.03 0.18 -0.04 2.12 2.30 1n1sA1 VAL 105 HG13 0.05 0.03 -0.09 -0.04 0.97 0.92 1n1sA1 VAL 105 HG23 0.10 -0.02 -0.17 -0.04 0.95 0.82 1n1sA1 LYS 106 H 0.16 0.68 0.15 -0.55 8.42 8.87 1n1sA1 LYS 106 HA 0.07 0.09 0.67 -0.75 4.32 4.40 1n1sA1 LYS 106 HB2 0.09 0.02 -0.12 -0.04 1.87 1.82 1n1sA1 LYS 106 HB3 0.23 -0.02 0.08 -0.04 1.79 2.04 1n1sA1 LYS 106 HG2 0.05 -0.04 -0.11 -0.04 1.46 1.33 1n1sA1 LYS 106 HG3 0.03 0.01 0.10 -0.04 1.46 1.56 1n1sA1 LYS 106 HD2 -0.03 0.04 -0.02 -0.04 1.69 1.64 1n1sA1 LYS 106 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.58 1n1sA1 LYS 106 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1n1sA1 LYS 106 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1n1sA1 GLY 107 H 0.04 0.15 0.12 -0.55 8.43 8.19 1n1sA1 GLY 107 HA2 0.01 0.04 0.38 -0.51 4.01 3.94 1n1sA1 GLY 107 HA3 0.02 0.05 0.55 -0.51 4.01 4.12 1n1sA1 ASN 108 H -0.02 0.16 0.23 -0.55 8.53 8.36 1n1sA1 ASN 108 HA -0.04 0.14 0.80 -0.75 4.76 4.90 1n1sA1 ASN 108 HB2 -0.08 0.18 0.28 -0.04 2.88 3.22 1n1sA1 ASN 108 HB3 -0.05 -0.05 0.11 -0.04 2.79 2.76 1n1sA1 ASN 108 HD21 -0.08 -0.06 -0.00 -0.04 7.03 6.85 1n1sA1 ASN 108 HD22 -0.09 0.45 0.15 -0.04 7.74 8.21 1n1sA1 LYS 109 H -0.01 0.45 -0.25 -0.55 8.42 8.05 1n1sA1 LYS 109 HA -0.19 0.35 1.25 -0.75 4.32 4.98 1n1sA1 LYS 109 HB2 -0.02 0.08 0.14 -0.04 1.87 2.03 1n1sA1 LYS 109 HB3 -0.42 0.02 0.00 -0.04 1.79 1.35 1n1sA1 LYS 109 HG2 -0.17 0.09 -0.01 -0.04 1.46 1.32 1n1sA1 LYS 109 HG3 -0.08 -0.15 -0.15 -0.04 1.46 1.03 1n1sA1 LYS 109 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1n1sA1 LYS 109 HD3 -0.13 0.03 -0.04 -0.04 1.68 1.50 1n1sA1 LYS 109 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1n1sA1 LYS 109 HE3 -0.07 0.01 -0.06 -0.04 2.99 2.83 1n1sA1 LEU 110 H -0.24 0.65 0.35 -0.55 8.37 8.59 1n1sA1 LEU 110 HA 0.08 0.25 0.96 -0.75 4.35 4.89 1n1sA1 LEU 110 HB2 -0.04 -0.10 0.09 -0.04 1.64 1.55 1n1sA1 LEU 110 HB3 0.23 0.02 -0.15 -0.04 1.64 1.69 1n1sA1 LEU 110 HG -0.00 0.01 -0.35 -0.04 1.64 1.26 1n1sA1 LEU 110 HD13 -0.13 -0.00 -0.24 -0.04 0.93 0.52 1n1sA1 LEU 110 HD23 0.18 -0.00 -0.22 -0.04 0.89 0.81 1n1sA1 TYR 111 H 0.34 0.75 0.33 -0.55 8.29 9.16 1n1sA1 TYR 111 HA 0.21 0.27 1.03 -0.75 4.56 5.32 1n1sA1 TYR 111 HB2 0.18 -0.08 0.17 -0.04 3.06 3.29 1n1sA1 TYR 111 HB3 0.34 0.02 -0.02 -0.04 2.98 3.27 1n1sA1 TYR 111 HD2 0.19 0.08 -0.14 -0.04 7.15 7.23 1n1sA1 TYR 111 HE2 0.08 0.07 -0.10 -0.04 6.85 6.86 1n1sA1 ILE 112 H 0.25 0.80 0.34 -0.55 8.25 9.09 1n1sA1 ILE 112 HA 0.22 0.32 1.12 -0.75 4.18 5.09 1n1sA1 ILE 112 HB 0.11 -0.00 0.04 -0.04 1.89 1.99 1n1sA1 ILE 112 HG12 0.20 0.02 -0.28 -0.04 1.49 1.39 1n1sA1 ILE 112 HG13 0.35 -0.02 -0.40 -0.04 1.21 1.10 1n1sA1 ILE 112 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.59 1n1sA1 ILE 112 HD13 -0.00 -0.01 -0.22 -0.04 0.88 0.61 1n1sA1 LEU 113 H 0.01 0.61 0.37 -0.55 8.37 8.82 1n1sA1 LEU 113 HA -0.16 0.44 1.09 -0.75 4.35 4.96 1n1sA1 LEU 113 HB2 -0.68 -0.01 -0.03 -0.04 1.64 0.87 1n1sA1 LEU 113 HB3 -0.58 -0.03 0.22 -0.04 1.64 1.21 1n1sA1 LEU 113 HG -0.30 -0.08 -0.20 -0.04 1.64 1.02 1n1sA1 LEU 113 HD13 -0.32 0.06 -0.15 -0.04 0.93 0.47 1n1sA1 LEU 113 HD23 -0.54 -0.02 -0.10 -0.04 0.89 0.19 1n1sA1 VAL 114 H -0.18 0.62 0.36 -0.55 8.24 8.49 1n1sA1 VAL 114 HA -0.13 0.29 0.88 -0.75 4.13 4.41 1n1sA1 VAL 114 HB -0.12 0.01 0.02 -0.04 2.12 1.99 1n1sA1 VAL 114 HG13 -0.09 -0.03 -0.39 -0.04 0.97 0.41 1n1sA1 VAL 114 HG23 -0.14 0.01 -0.14 -0.04 0.95 0.63 1n1sA1 GLY 115 H -0.11 0.59 0.33 -0.55 8.43 8.70 1n1sA1 GLY 115 HA2 -0.27 0.18 1.04 -0.51 4.01 4.45 1n1sA1 GLY 115 HA3 -0.07 -0.00 0.40 -0.51 4.01 3.83 1n1sA1 SER 116 H -0.62 0.64 0.45 -0.55 8.46 8.40 1n1sA1 SER 116 HA -0.18 0.33 1.23 -0.75 4.49 5.13 1n1sA1 SER 116 HB2 -0.25 -0.04 0.01 -0.04 3.95 3.63 1n1sA1 SER 116 HB3 -0.38 -0.01 0.20 -0.04 3.93 3.69 1n1sA1 PHE 117 H 0.07 0.69 0.47 -0.55 8.34 9.02 1n1sA1 PHE 117 HA 0.07 0.43 1.07 -0.75 4.62 5.44 1n1sA1 PHE 117 HB2 0.04 0.09 0.06 -0.04 3.15 3.30 1n1sA1 PHE 117 HB3 0.10 -0.13 0.02 -0.04 3.06 3.01 1n1sA1 PHE 117 HD2 0.16 0.03 -0.19 -0.04 7.28 7.24 1n1sA1 PHE 117 HE2 0.14 -0.00 -0.14 -0.04 7.38 7.33 1n1sA1 PHE 117 HZ -0.01 -0.01 -0.11 -0.04 7.32 7.15 1n1sA1 ASN 118 H 0.15 0.27 0.29 -0.55 8.53 8.70 1n1sA1 ASN 118 HA 0.06 0.06 0.94 -0.75 4.76 5.07 1n1sA1 ASN 118 HB2 0.05 -0.02 0.19 -0.04 2.88 3.06 1n1sA1 ASN 118 HB3 0.04 -0.00 -0.03 -0.04 2.79 2.76 1n1sA1 ASN 118 HD21 -0.02 0.04 -0.06 -0.04 7.03 6.94 1n1sA1 ASN 118 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1n1sA1 LYS 119 H 0.08 -0.03 0.16 -0.55 8.42 8.08 1n1sA1 LYS 119 HA 0.05 0.19 0.84 -0.75 4.32 4.65 1n1sA1 LYS 119 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.79 1n1sA1 LYS 119 HB3 0.02 0.02 0.01 -0.04 1.79 1.79 1n1sA1 LYS 119 HG2 0.03 0.07 -0.28 -0.04 1.46 1.24 1n1sA1 LYS 119 HG3 0.03 -0.11 -0.42 -0.04 1.46 0.92 1n1sA1 LYS 119 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 1n1sA1 LYS 119 HD3 0.01 0.00 -0.06 -0.04 1.68 1.60 1n1sA1 LYS 119 HE2 0.02 0.13 -0.05 -0.04 2.99 3.05 1n1sA1 LYS 119 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 1n1sA1 THR 120 H 0.06 -0.04 0.05 -0.55 8.28 7.81 1n1sA1 THR 120 HA -0.03 0.05 0.38 -0.75 4.39 4.03 1n1sA1 THR 120 HB -0.06 -0.04 -0.00 -0.04 4.32 4.17 1n1sA1 THR 120 HG23 -0.40 -0.01 0.02 -0.04 1.22 0.79 1n1sA1 ARG 121 H -0.01 0.07 0.18 -0.55 8.46 8.15 1n1sA1 ARG 121 HA -0.02 0.24 0.77 -0.75 4.34 4.58 1n1sA1 ARG 121 HB2 -0.02 -0.04 0.06 -0.04 1.90 1.86 1n1sA1 ARG 121 HB3 -0.04 0.00 0.11 -0.04 1.80 1.83 1n1sA1 ARG 121 HG2 -0.01 0.08 -0.10 -0.04 1.67 1.60 1n1sA1 ARG 121 HG3 -0.01 0.05 -0.05 -0.04 1.67 1.62 1n1sA1 ARG 121 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.13 1n1sA1 ARG 121 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.15 1n1sA1 ASN 122 H 0.04 -0.05 -0.04 -0.55 8.53 7.93 1n1sA1 ASN 122 HA -0.00 0.22 0.86 -0.75 4.76 5.08 1n1sA1 ASN 122 HB2 0.05 -0.01 0.05 -0.04 2.88 2.93 1n1sA1 ASN 122 HB3 0.02 0.03 -0.01 -0.04 2.79 2.78 1n1sA1 ASN 122 HD21 0.11 -0.06 -0.17 -0.04 7.03 6.88 1n1sA1 ASN 122 HD22 0.08 0.09 -0.17 -0.04 7.74 7.70 1n1sA1 SER 123 H -0.00 0.12 0.07 -0.55 8.46 8.10 1n1sA1 SER 123 HA -0.05 0.17 0.43 -0.75 4.49 4.29 1n1sA1 SER 123 HB2 0.09 -0.02 0.05 -0.04 3.95 4.03 1n1sA1 SER 123 HB3 -0.00 0.06 0.04 -0.04 3.93 3.99 1n1sA1 TRP 124 H 0.19 0.16 0.07 -0.55 7.97 7.84 1n1sA1 TRP 124 HA -1.35 0.09 0.16 -0.75 4.62 2.76 1n1sA1 TRP 124 HB2 -0.21 0.05 -0.03 -0.04 3.23 3.01 1n1sA1 TRP 124 HB3 -0.31 0.02 0.04 -0.04 3.23 2.94 1n1sA1 TRP 124 HD1 -0.16 -0.12 0.02 -0.04 7.22 6.92 1n1sA1 TRP 124 HE1 -0.04 0.01 -0.08 -0.04 10.20 10.05 1n1sA1 TRP 124 HE3 -0.26 -0.02 -0.22 -0.04 7.59 7.05 1n1sA1 TRP 124 HZ2 -0.01 -0.02 -0.14 -0.04 7.44 7.23 1n1sA1 TRP 124 HZ3 -0.18 0.05 -0.36 -0.04 7.13 6.60 1n1sA1 TRP 124 HH2 -0.05 0.02 -0.49 -0.04 7.19 6.63 1n1sA1 THR 125 H -0.54 0.03 -0.23 -0.55 8.28 6.99 1n1sA1 THR 125 HA -0.62 0.17 0.44 -0.75 4.39 3.63 1n1sA1 THR 125 HB -0.38 0.22 0.06 -0.04 4.32 4.18 1n1sA1 THR 125 HG23 -0.96 -0.03 -0.08 -0.04 1.22 0.11 1n1sA1 GLN 126 H -0.20 0.20 -0.37 -0.55 8.47 7.56 1n1sA1 GLN 126 HA -0.07 0.19 0.61 -0.75 4.36 4.33 1n1sA1 HIS 127 H -0.11 0.25 -0.45 -0.55 8.41 7.55 1n1sA1 HIS 127 HA 0.01 -0.11 0.31 -0.75 4.63 4.08 1n1sA1 HIS 127 HB2 0.02 0.17 0.01 -0.04 3.26 3.42 1n1sA1 HIS 127 HB3 0.06 0.05 0.04 -0.04 3.20 3.30 1n1sA1 HIS 127 HD2 0.01 -0.07 -0.33 -0.04 6.97 6.54 1n1sA1 HIS 127 HE1 0.05 -0.02 -0.14 -0.04 7.75 7.60 1n1sA1 ARG 128 H 0.06 -0.00 0.18 -0.55 8.46 8.14 1n1sA1 ARG 128 HA 0.02 0.14 0.44 -0.75 4.34 4.19 1n1sA1 ASP 129 H 0.07 0.03 -0.04 -0.55 8.40 7.91 1n1sA1 ASP 129 HA 0.05 0.28 0.47 -0.75 4.63 4.68 1n1sA1 ASP 129 HB2 0.07 -0.02 0.21 -0.04 2.71 2.93 1n1sA1 ASP 129 HB3 0.04 0.14 -0.04 -0.04 2.70 2.80 1n1sA1 GLY 130 H 0.13 0.23 0.14 -0.55 8.43 8.38 1n1sA1 GLY 130 HA2 0.23 0.13 0.63 -0.51 4.01 4.48 1n1sA1 GLY 130 HA3 0.25 0.32 0.40 -0.51 4.01 4.46 1n1sA1 SER 131 H 0.13 0.06 -0.32 -0.55 8.46 7.79 1n1sA1 SER 131 HA 0.14 0.18 0.29 -0.75 4.49 4.35 1n1sA1 SER 131 HB2 0.06 0.05 0.08 -0.04 3.95 4.10 1n1sA1 SER 131 HB3 0.08 0.01 0.07 -0.04 3.93 4.04 1n1sA1 ASP 132 H 0.17 0.10 -0.29 -0.55 8.40 7.83 1n1sA1 ASP 132 HA 0.08 0.16 0.72 -0.75 4.63 4.84 1n1sA1 ASP 132 HB2 0.01 0.01 0.06 -0.04 2.71 2.74 1n1sA1 ASP 132 HB3 0.14 0.10 0.04 -0.04 2.70 2.94 1n1sA1 TRP 133 H 0.35 0.45 -0.24 -0.55 7.97 7.98 1n1sA1 TRP 133 HA -0.34 0.39 1.05 -0.75 4.62 4.97 1n1sA1 TRP 133 HB2 0.07 -0.08 -0.04 -0.04 3.23 3.14 1n1sA1 TRP 133 HB3 0.11 0.04 0.11 -0.04 3.23 3.44 1n1sA1 TRP 133 HD1 -0.78 -0.05 -0.02 -0.04 7.22 6.32 1n1sA1 TRP 133 HE1 -0.49 0.27 0.04 -0.04 10.20 9.98 1n1sA1 TRP 133 HE3 0.03 0.19 0.14 -0.04 7.59 7.91 1n1sA1 TRP 133 HZ2 -1.11 0.14 0.09 -0.04 7.44 6.53 1n1sA1 TRP 133 HZ3 0.15 0.06 0.05 -0.04 7.13 7.34 1n1sA1 TRP 133 HH2 -0.31 0.06 -0.02 -0.04 7.19 6.88 1n1sA1 GLU 134 H -0.91 0.54 0.44 -0.55 8.60 8.12 1n1sA1 GLU 134 HA -1.47 0.18 0.68 -0.75 4.29 2.92 1n1sA1 GLU 134 HB2 -0.47 -0.05 0.05 -0.04 2.09 1.58 1n1sA1 GLU 134 HB3 -0.51 -0.02 -0.05 -0.04 1.99 1.36 1n1sA1 GLU 134 HG2 -0.39 0.07 0.12 -0.04 2.34 2.10 1n1sA1 GLU 134 HG3 -0.29 0.02 -0.30 -0.04 2.34 1.73 1n1sA1 PRO 135 HA -0.56 0.26 0.97 -0.51 4.44 4.60 1n1sA1 PRO 135 HB2 -0.53 0.01 0.01 -0.04 2.28 1.72 1n1sA1 PRO 135 HB3 -1.03 0.18 0.09 -0.04 2.02 1.22 1n1sA1 PRO 135 HG2 -0.32 -0.10 -0.11 -0.04 2.03 1.47 1n1sA1 PRO 135 HG3 -0.72 0.12 0.01 -0.04 2.03 1.40 1n1sA1 PRO 135 HD2 -0.69 -0.13 0.29 -0.04 3.68 3.11 1n1sA1 PRO 135 HD3 -1.93 0.23 0.21 -0.04 3.65 2.12 1n1sA1 LEU 136 H -0.32 0.61 0.34 -0.55 8.37 8.45 1n1sA1 LEU 136 HA -0.20 0.26 0.93 -0.75 4.35 4.59 1n1sA1 LEU 136 HB2 -0.18 -0.04 0.04 -0.04 1.64 1.41 1n1sA1 LEU 136 HB3 -0.13 0.02 -0.11 -0.04 1.64 1.38 1n1sA1 LEU 136 HG -0.30 0.02 -0.22 -0.04 1.64 1.10 1n1sA1 LEU 136 HD13 -0.15 -0.00 -0.09 -0.04 0.93 0.64 1n1sA1 LEU 136 HD23 -0.19 0.01 -0.32 -0.04 0.89 0.35 1n1sA1 LEU 137 H -0.07 0.69 0.38 -0.55 8.37 8.82 1n1sA1 LEU 137 HA -0.02 0.31 1.05 -0.75 4.35 4.94 1n1sA1 LEU 137 HB2 -0.09 -0.04 -0.03 -0.04 1.64 1.44 1n1sA1 LEU 137 HB3 0.06 0.04 0.15 -0.04 1.64 1.85 1n1sA1 LEU 137 HG 0.25 -0.01 -0.31 -0.04 1.64 1.53 1n1sA1 LEU 137 HD13 0.28 0.02 -0.14 -0.04 0.93 1.04 1n1sA1 LEU 137 HD23 0.44 -0.01 -0.10 -0.04 0.89 1.19 1n1sA1 VAL 138 H 0.10 0.67 0.34 -0.55 8.24 8.80 1n1sA1 VAL 138 HA 0.11 0.20 0.78 -0.75 4.13 4.46 1n1sA1 VAL 138 HB 0.08 -0.05 0.02 -0.04 2.12 2.12 1n1sA1 VAL 138 HG13 0.27 0.05 -0.22 -0.04 0.97 1.02 1n1sA1 VAL 138 HG23 -0.00 -0.01 -0.26 -0.04 0.95 0.64 1n1sA1 VAL 139 H 0.12 0.22 0.13 -0.55 8.24 8.15 1n1sA1 VAL 139 HA -0.04 0.40 1.26 -0.75 4.13 4.99 1n1sA1 VAL 139 HB -0.02 -0.05 0.12 -0.04 2.12 2.14 1n1sA1 VAL 139 HG13 -0.36 0.00 -0.13 -0.04 0.97 0.45 1n1sA1 VAL 139 HG23 0.07 0.00 -0.12 -0.04 0.95 0.87 1n1sA1 GLY 140 H -0.15 0.64 0.39 -0.55 8.43 8.76 1n1sA1 GLY 140 HA2 -0.53 0.37 1.11 -0.51 4.01 4.45 1n1sA1 GLY 140 HA3 -1.33 -0.05 0.28 -0.51 4.01 2.41 1n1sA1 GLU 141 H -0.52 0.52 0.29 -0.55 8.60 8.34 1n1sA1 GLU 141 HA -0.26 0.30 1.13 -0.75 4.29 4.71 1n1sA1 GLU 141 HB2 -0.18 0.00 -0.07 -0.04 2.09 1.80 1n1sA1 GLU 141 HB3 -0.20 -0.07 0.14 -0.04 1.99 1.82 1n1sA1 GLU 141 HG2 -0.14 0.03 -0.25 -0.04 2.34 1.94 1n1sA1 GLU 141 HG3 -0.13 0.04 -0.01 -0.04 2.34 2.20 1n1sA1 VAL 142 H -0.21 0.77 0.31 -0.55 8.24 8.56 1n1sA1 VAL 142 HA -0.28 0.19 0.91 -0.75 4.13 4.19 1n1sA1 VAL 142 HB -0.14 -0.00 0.11 -0.04 2.12 2.05 1n1sA1 VAL 142 HG13 -0.15 0.00 -0.21 -0.04 0.97 0.58 1n1sA1 VAL 142 HG23 -0.22 -0.01 -0.16 -0.04 0.95 0.52 1n1sA1 THR 143 H -0.17 0.63 0.36 -0.55 8.28 8.55 1n1sA1 THR 143 HA -0.09 0.15 0.97 -0.75 4.39 4.67 1n1sA1 THR 143 HB -0.10 -0.05 0.10 -0.04 4.32 4.23 1n1sA1 THR 143 HG23 -0.05 0.00 -0.13 -0.04 1.22 1.00 1n1sA1 LYS 144 H -0.06 0.18 0.18 -0.55 8.42 8.17 1n1sA1 LYS 144 HA -0.04 0.23 1.11 -0.75 4.32 4.86 1n1sA1 LYS 144 HB2 -0.04 -0.05 0.15 -0.04 1.87 1.89 1n1sA1 LYS 144 HB3 -0.03 0.10 0.08 -0.04 1.79 1.90 1n1sA1 LYS 144 HG2 -0.04 0.00 -0.03 -0.04 1.46 1.35 1n1sA1 LYS 144 HG3 -0.05 -0.04 -0.11 -0.04 1.46 1.22 1n1sA1 LYS 144 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 1n1sA1 LYS 144 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.57 1n1sA1 LYS 144 HE2 -0.03 -0.03 0.07 -0.04 2.99 2.96 1n1sA1 LYS 144 HE3 -0.03 -0.07 0.04 -0.04 2.99 2.89 1n1sA1 SER 145 H -0.02 0.60 0.30 -0.55 8.46 8.79 1n1sA1 SER 145 HA -0.02 0.18 0.70 -0.75 4.49 4.60 1n1sA1 SER 145 HB2 -0.01 -0.03 0.13 -0.04 3.95 4.00 1n1sA1 SER 145 HB3 -0.02 0.04 -0.15 -0.04 3.93 3.76 1n1sA1 ALA 146 H -0.01 0.17 0.06 -0.55 8.40 8.07 1n1sA1 ALA 146 HA -0.01 -0.03 0.61 -0.75 4.34 4.16 1n1sA1 ALA 146 HB3 -0.01 0.07 -0.02 -0.04 1.41 1.40 1n1sA1 ALA 147 H -0.01 0.33 0.16 -0.55 8.40 8.34 1n1sA1 ALA 147 HA -0.01 0.08 0.49 -0.75 4.34 4.15 1n1sA1 ALA 147 HB3 -0.01 -0.02 0.14 -0.04 1.41 1.48 1n1sA1 ASN 148 H -0.01 0.14 0.11 -0.55 8.53 8.22 1n1sA1 ASN 148 HA -0.01 0.17 0.75 -0.75 4.76 4.93 1n1sA1 ASN 148 HB2 -0.01 0.04 0.08 -0.04 2.88 2.95 1n1sA1 ASN 148 HB3 -0.01 0.04 0.09 -0.04 2.79 2.87 1n1sA1 ASN 148 HD21 -0.00 0.01 0.06 -0.04 7.03 7.05 1n1sA1 ASN 148 HD22 -0.00 0.03 0.05 -0.04 7.74 7.77 1n1sA1 GLY 149 H -0.01 0.33 -0.00 -0.55 8.43 8.20 1n1sA1 GLY 149 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 1n1sA1 GLY 149 HA3 -0.01 0.15 0.56 -0.51 4.01 4.20 1n1sA1 LYS 150 H -0.01 0.07 -0.73 -0.55 8.42 7.19 1n1sA1 LYS 150 HA -0.02 0.22 0.97 -0.75 4.32 4.74 1n1sA1 LYS 150 HB2 -0.01 -0.06 -0.04 -0.04 1.87 1.71 1n1sA1 LYS 150 HB3 -0.02 0.07 -0.13 -0.04 1.79 1.67 1n1sA1 LYS 150 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.33 1n1sA1 LYS 150 HG3 -0.02 0.05 -0.03 -0.04 1.46 1.42 1n1sA1 LYS 150 HD2 -0.01 0.04 -0.15 -0.04 1.69 1.53 1n1sA1 LYS 150 HD3 -0.01 -0.13 -0.45 -0.04 1.68 1.05 1n1sA1 LYS 150 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1n1sA1 LYS 150 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1n1sA1 THR 151 H -0.02 0.18 0.12 -0.55 8.28 8.01 1n1sA1 THR 151 HA -0.02 0.10 0.77 -0.75 4.39 4.49 1n1sA1 THR 151 HB -0.03 -0.03 0.12 -0.04 4.32 4.34 1n1sA1 THR 151 HG23 -0.02 0.11 0.06 -0.04 1.22 1.33 1n1sA1 THR 152 H -0.01 0.25 -0.06 -0.55 8.28 7.90 1n1sA1 THR 152 HA 0.00 0.17 0.77 -0.75 4.39 4.59 1n1sA1 THR 152 HB 0.02 0.05 0.06 -0.04 4.32 4.40 1n1sA1 THR 152 HG23 -0.00 0.01 -0.21 -0.04 1.22 0.98 1n1sA1 ALA 153 H 0.08 0.25 0.16 -0.55 8.40 8.34 1n1sA1 ALA 153 HA -0.02 0.33 0.84 -0.75 4.34 4.73 1n1sA1 ALA 153 HB3 -0.01 0.00 -0.12 -0.04 1.41 1.24 1n1sA1 THR 154 H -0.11 0.59 0.34 -0.55 8.28 8.55 1n1sA1 THR 154 HA -0.04 0.15 0.70 -0.75 4.39 4.44 1n1sA1 THR 154 HB -0.02 0.03 0.05 -0.04 4.32 4.34 1n1sA1 THR 154 HG23 0.01 0.01 -0.21 -0.04 1.22 1.00 1n1sA1 ILE 155 H -0.20 0.25 0.09 -0.55 8.25 7.83 1n1sA1 ILE 155 HA -0.41 0.35 0.96 -0.75 4.18 4.33 1n1sA1 ILE 155 HB -0.24 -0.02 -0.04 -0.04 1.89 1.56 1n1sA1 ILE 155 HG12 -0.50 0.08 -0.29 -0.04 1.49 0.74 1n1sA1 ILE 155 HG13 -1.12 -0.09 -0.41 -0.04 1.21 -0.45 1n1sA1 ILE 155 HG23 -1.08 0.00 -0.32 -0.04 0.93 -0.51 1n1sA1 ILE 155 HD13 -0.16 0.00 -0.23 -0.04 0.88 0.45 1n1sA1 SER 156 H -0.38 0.55 0.24 -0.55 8.46 8.31 1n1sA1 SER 156 HA -0.12 0.15 0.92 -0.75 4.49 4.69 1n1sA1 SER 156 HB2 -0.17 -0.02 0.15 -0.04 3.95 3.86 1n1sA1 SER 156 HB3 -0.08 0.06 0.01 -0.04 3.93 3.87 1n1sA1 TRP 157 H 0.14 0.20 0.15 -0.55 7.97 7.91 1n1sA1 TRP 157 HA -0.03 0.12 0.94 -0.75 4.62 4.90 1n1sA1 TRP 157 HB2 -0.00 0.00 0.17 -0.04 3.23 3.36 1n1sA1 TRP 157 HB3 -0.01 0.20 0.05 -0.04 3.23 3.44 1n1sA1 TRP 157 HD1 0.02 0.06 -0.07 -0.04 7.22 7.19 1n1sA1 TRP 157 HE1 0.04 -0.03 -0.20 -0.04 10.20 9.97 1n1sA1 TRP 157 HE3 -0.01 0.09 -0.29 -0.04 7.59 7.34 1n1sA1 TRP 157 HZ2 0.03 -0.02 -0.22 -0.04 7.44 7.19 1n1sA1 TRP 157 HZ3 -0.00 0.03 -0.23 -0.04 7.13 6.89 1n1sA1 TRP 157 HH2 0.02 -0.02 -0.21 -0.04 7.19 6.94 1n1sA1 GLY 158 H 0.15 0.55 0.30 -0.55 8.43 8.88 1n1sA1 GLY 158 HA2 0.06 0.03 0.58 -0.51 4.01 4.17 1n1sA1 GLY 158 HA3 0.07 0.02 0.42 -0.51 4.01 4.01 1n1sA1 LYS 159 H 0.05 0.05 0.19 -0.55 8.42 8.15 1n1sA1 LYS 159 HA 0.04 0.13 0.63 -0.75 4.32 4.36 1n1sA1 PRO 160 HA 0.01 0.23 0.48 -0.51 4.44 4.65 1n1sA1 PRO 160 HB2 -0.06 -0.03 -0.07 -0.04 2.28 2.07 1n1sA1 PRO 160 HB3 -0.06 -0.03 -0.04 -0.04 2.02 1.85 1n1sA1 PRO 160 HG2 -0.05 0.03 0.06 -0.04 2.03 2.03 1n1sA1 PRO 160 HG3 -0.03 0.05 0.07 -0.04 2.03 2.07 1n1sA1 PRO 160 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 1n1sA1 PRO 160 HD3 0.01 0.19 0.29 -0.04 3.65 4.10 1n1sA1 VAL 161 H -0.00 0.54 0.37 -0.55 8.24 8.60 1n1sA1 VAL 161 HA -0.01 0.14 0.94 -0.75 4.13 4.44 1n1sA1 VAL 161 HB 0.07 -0.01 0.15 -0.04 2.12 2.29 1n1sA1 VAL 161 HG13 0.05 0.02 -0.07 -0.04 0.97 0.93 1n1sA1 VAL 161 HG23 0.05 0.04 -0.08 -0.04 0.95 0.92 1n1sA1 SER 162 H -0.05 0.15 0.15 -0.55 8.46 8.16 1n1sA1 SER 162 HA -0.18 0.28 0.74 -0.75 4.49 4.57 1n1sA1 SER 162 HB2 -0.18 0.03 0.07 -0.04 3.95 3.83 1n1sA1 SER 162 HB3 -0.09 0.02 0.18 -0.04 3.93 3.99 1n1sA1 LEU 163 H -0.18 0.70 0.37 -0.55 8.37 8.72 1n1sA1 LEU 163 HA 0.07 0.18 0.77 -0.75 4.35 4.62 1n1sA1 LEU 163 HB2 0.06 0.02 0.02 -0.04 1.64 1.70 1n1sA1 LEU 163 HB3 0.12 -0.04 0.08 -0.04 1.64 1.75 1n1sA1 LEU 163 HG -0.14 0.08 -0.09 -0.04 1.64 1.45 1n1sA1 LEU 163 HD13 -0.55 -0.02 -0.15 -0.04 0.93 0.17 1n1sA1 LEU 163 HD23 0.07 0.02 -0.21 -0.04 0.89 0.72 1n1sA1 LYS 164 H -0.14 0.05 -0.16 -0.55 8.42 7.62 1n1sA1 LYS 164 HA 0.11 0.07 0.43 -0.75 4.32 4.18 1n1sA1 LYS 164 HB2 -0.39 -0.05 0.20 -0.04 1.87 1.59 1n1sA1 LYS 164 HB3 -0.08 0.03 0.08 -0.04 1.79 1.78 1n1sA1 LYS 164 HG2 0.10 -0.00 -0.07 -0.04 1.46 1.44 1n1sA1 LYS 164 HG3 0.17 0.00 0.09 -0.04 1.46 1.69 1n1sA1 LYS 164 HD2 -0.63 0.06 0.17 -0.04 1.69 1.25 1n1sA1 LYS 164 HD3 -0.16 -0.05 0.09 -0.04 1.68 1.52 1n1sA1 LYS 164 HE2 0.16 -0.08 -0.00 -0.04 2.99 3.03 1n1sA1 LYS 164 HE3 0.51 -0.01 0.04 -0.04 2.99 3.49 1n1sA1 PRO 165 HA 0.11 0.09 0.40 -0.51 4.44 4.53 1n1sA1 PRO 165 HB2 0.09 0.05 -0.07 -0.04 2.28 2.31 1n1sA1 PRO 165 HB3 0.07 0.01 0.08 -0.04 2.02 2.13 1n1sA1 PRO 165 HG2 0.04 0.07 0.02 -0.04 2.03 2.12 1n1sA1 PRO 165 HG3 0.03 0.01 0.03 -0.04 2.03 2.06 1n1sA1 PRO 165 HD2 0.05 0.20 -0.25 -0.04 3.68 3.64 1n1sA1 PRO 165 HD3 -0.01 -0.01 0.02 -0.04 3.65 3.60 1n1sA1 LEU 166 H 0.23 0.37 -0.68 -0.55 8.37 7.75 1n1sA1 LEU 166 HA 0.20 0.12 0.68 -0.75 4.35 4.59 1n1sA1 LEU 166 HB2 0.36 0.09 -0.03 -0.04 1.64 2.02 1n1sA1 LEU 166 HB3 0.31 -0.02 0.12 -0.04 1.64 2.01 1n1sA1 LEU 166 HG 0.20 -0.02 -0.05 -0.04 1.64 1.72 1n1sA1 LEU 166 HD13 0.33 -0.02 -0.01 -0.04 0.93 1.18 1n1sA1 LEU 166 HD23 0.16 -0.00 -0.14 -0.04 0.89 0.87 1n1sA1 PHE 167 H 0.39 0.46 -0.23 -0.55 8.34 8.41 1n1sA1 PHE 167 HA -0.07 0.07 0.54 -0.75 4.62 4.40 1n1sA1 PHE 167 HB2 0.53 -0.05 0.05 -0.04 3.15 3.63 1n1sA1 PHE 167 HB3 0.28 0.09 0.15 -0.04 3.06 3.54 1n1sA1 PHE 167 HD2 -0.12 0.00 -0.11 -0.04 7.28 7.01 1n1sA1 PHE 167 HE2 -0.03 -0.05 -0.38 -0.04 7.38 6.88 1n1sA1 PHE 167 HZ 0.11 -0.03 -0.26 -0.04 7.32 7.10 1n1sA1 PRO 168 HA -0.26 0.01 0.41 -0.51 4.44 4.08 1n1sA1 PRO 168 HB2 -1.25 0.03 -0.05 -0.04 2.28 0.98 1n1sA1 PRO 168 HB3 -0.41 0.00 0.14 -0.04 2.02 1.71 1n1sA1 PRO 168 HG2 -0.17 0.02 0.08 -0.04 2.03 1.92 1n1sA1 PRO 168 HG3 -0.08 0.05 0.10 -0.04 2.03 2.06 1n1sA1 PRO 168 HD2 -0.81 0.03 0.14 -0.04 3.68 3.00 1n1sA1 PRO 168 HD3 -0.13 0.42 0.38 -0.04 3.65 4.27 1n1sA1 ALA 169 H -0.26 0.10 0.18 -0.55 8.40 7.87 1n1sA1 ALA 169 HA -0.31 0.19 0.57 -0.75 4.34 4.04 1n1sA1 ALA 169 HB3 -0.11 -0.00 0.11 -0.04 1.41 1.36 1n1sA1 GLU 170 H -0.44 0.14 -0.13 -0.55 8.60 7.62 1n1sA1 GLU 170 HA -0.25 0.30 0.66 -0.75 4.29 4.26 1n1sA1 GLU 170 HB2 -0.10 0.07 -0.29 -0.04 2.09 1.73 1n1sA1 GLU 170 HB3 -0.14 -0.04 -0.37 -0.04 1.99 1.41 1n1sA1 GLU 170 HG2 -0.09 -0.12 -0.58 -0.04 2.34 1.51 1n1sA1 GLU 170 HG3 -0.07 -0.01 -0.19 -0.04 2.34 2.04 1n1sA1 PHE 171 H -0.01 0.80 0.09 -0.55 8.34 8.66 1n1sA1 PHE 171 HA -0.06 0.15 0.83 -0.75 4.62 4.78 1n1sA1 PHE 171 HB2 0.01 -0.02 0.04 -0.04 3.15 3.15 1n1sA1 PHE 171 HB3 -0.05 0.07 -0.05 -0.04 3.06 3.00 1n1sA1 PHE 171 HD2 0.07 -0.03 -0.09 -0.04 7.28 7.19 1n1sA1 PHE 171 HE2 -0.09 -0.01 -0.10 -0.04 7.38 7.14 1n1sA1 PHE 171 HZ -0.91 -0.02 -0.07 -0.04 7.32 6.28 1n1sA1 ASP 172 H 0.07 0.20 0.02 -0.55 8.40 8.14 1n1sA1 ASP 172 HA 0.01 0.02 0.31 -0.75 4.63 4.22 1n1sA1 ASP 172 HB2 -0.00 0.04 -0.09 -0.04 2.71 2.62 1n1sA1 ASP 172 HB3 -0.04 0.09 0.07 -0.04 2.70 2.79 1n1sA1 GLY 173 H -0.01 0.04 -0.39 -0.55 8.43 7.52 1n1sA1 GLY 173 HA2 -0.02 -0.02 0.24 -0.51 4.01 3.70 1n1sA1 GLY 173 HA3 -0.01 0.17 0.59 -0.51 4.01 4.25 1n1sA1 ILE 174 H 0.02 0.75 -0.46 -0.55 8.25 8.00 1n1sA1 ILE 174 HA 0.02 0.02 0.49 -0.75 4.18 3.96 1n1sA1 ILE 174 HB 0.12 -0.04 0.10 -0.04 1.89 2.03 1n1sA1 ILE 174 HG12 0.07 -0.06 -0.01 -0.04 1.49 1.45 1n1sA1 ILE 174 HG13 -0.02 0.18 0.03 -0.04 1.21 1.36 1n1sA1 ILE 174 HG23 0.16 -0.00 -0.18 -0.04 0.93 0.87 1n1sA1 ILE 174 HD13 -0.36 -0.01 -0.06 -0.04 0.88 0.40 1n1sA1 LEU 175 H 0.00 0.12 0.25 -0.55 8.37 8.19 1n1sA1 LEU 175 HA -0.07 0.22 0.79 -0.75 4.35 4.53 1n1sA1 LEU 175 HB2 -0.02 -0.15 0.24 -0.04 1.64 1.67 1n1sA1 LEU 175 HB3 -0.03 0.13 0.12 -0.04 1.64 1.81 1n1sA1 LEU 175 HG -0.03 0.09 0.11 -0.04 1.64 1.77 1n1sA1 LEU 175 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.91 1n1sA1 LEU 175 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.78 1n1sA1 THR 176 H -0.16 0.54 0.12 -0.55 8.28 8.24 1n1sA1 THR 176 HA 0.08 0.03 0.45 -0.75 4.39 4.19 1n1sA1 THR 176 HB -0.02 -0.05 -0.11 -0.04 4.32 4.09 1n1sA1 THR 176 HG23 -0.35 -0.01 -0.30 -0.04 1.22 0.52 1n1sA1 LYS 177 H 0.11 0.40 0.23 -0.55 8.42 8.61 1n1sA1 LYS 177 HA 0.05 0.10 0.85 -0.75 4.32 4.57 1n1sA1 LYS 177 HB2 -0.03 -0.03 -0.51 -0.04 1.87 1.26 1n1sA1 LYS 177 HB3 -0.10 0.06 -0.13 -0.04 1.79 1.57 1n1sA1 LYS 177 HG2 -0.04 -0.04 -0.43 -0.04 1.46 0.91 1n1sA1 LYS 177 HG3 0.03 -0.22 -0.21 -0.04 1.46 1.02 1n1sA1 LYS 177 HD2 0.03 -0.03 -0.46 -0.04 1.69 1.19 1n1sA1 LYS 177 HD3 -0.02 0.02 -0.17 -0.04 1.68 1.47 1n1sA1 LYS 177 HE2 -0.17 -0.05 -0.20 -0.04 2.99 2.53 1n1sA1 LYS 177 HE3 -0.11 -0.01 -0.10 -0.04 2.99 2.73 1n1sA1 GLU 178 H -0.11 0.44 0.30 -0.55 8.60 8.68 1n1sA1 GLU 178 HA -1.81 0.18 0.72 -0.75 4.29 2.62 1n1sA1 GLU 178 HB2 -0.21 -0.04 -0.08 -0.04 2.09 1.73 1n1sA1 GLU 178 HB3 -1.67 -0.00 0.02 -0.04 1.99 0.30 1n1sA1 GLU 178 HG2 -0.87 0.09 -0.00 -0.04 2.34 1.52 1n1sA1 GLU 178 HG3 -0.28 -0.05 -0.69 -0.04 2.34 1.27 1n1sA1 PHE 179 H -0.94 0.26 0.17 -0.55 8.34 7.28 1n1sA1 PHE 179 HA 0.14 0.24 0.68 -0.75 4.62 4.92 1n1sA1 PHE 179 HB2 0.05 0.10 0.02 -0.04 3.15 3.27 1n1sA1 PHE 179 HB3 -0.34 -0.01 -0.15 -0.04 3.06 2.53 1n1sA1 PHE 179 HD2 -0.79 0.05 -0.28 -0.04 7.28 6.21 1n1sA1 PHE 179 HE2 -0.02 0.02 -0.21 -0.04 7.38 7.13 1n1sA1 PHE 179 HZ -0.02 -0.01 -0.17 -0.04 7.32 7.08 1n1sA1 VAL 180 H 0.14 0.63 0.34 -0.55 8.24 8.80 1n1sA1 VAL 180 HA -0.19 0.10 0.72 -0.75 4.13 4.01 1n1sA1 VAL 180 HB -0.49 -0.00 0.04 -0.04 2.12 1.63 1n1sA1 VAL 180 HG13 -0.22 0.07 0.08 -0.04 0.97 0.86 1n1sA1 VAL 180 HG23 -0.53 -0.03 -0.21 -0.04 0.95 0.13 1n1sA1 GLY 181 H -0.12 0.13 0.07 -0.55 8.43 7.96 1n1sA1 GLY 181 HA2 0.03 0.15 0.67 -0.51 4.01 4.35 1n1sA1 GLY 181 HA3 -0.10 0.03 0.38 -0.51 4.01 3.81 1n1sA1 GLY 182 H 0.10 0.51 0.24 -0.55 8.43 8.73 1n1sA1 GLY 182 HA2 0.08 -0.12 0.29 -0.51 4.01 3.75 1n1sA1 GLY 182 HA3 0.11 0.33 0.28 -0.51 4.01 4.23 1n1sA1 VAL 183 H 0.05 -0.08 -0.56 -0.55 8.24 7.10 1n1sA1 VAL 183 HA 0.05 0.10 0.12 -0.75 4.13 3.64 1n1sA1 VAL 183 HB 0.05 0.21 0.30 -0.04 2.12 2.64 1n1sA1 VAL 183 HG13 0.17 -0.03 -0.12 -0.04 0.97 0.95 1n1sA1 VAL 183 HG23 0.05 -0.02 -0.23 -0.04 0.95 0.71 1n1sA1 GLY 184 H 0.08 0.54 0.34 -0.55 8.43 8.84 1n1sA1 GLY 184 HA2 0.09 0.03 0.36 -0.51 4.01 3.99 1n1sA1 GLY 184 HA3 0.09 0.22 0.77 -0.51 4.01 4.58 1n1sA1 ALA 185 H 0.11 0.12 0.31 -0.55 8.40 8.39 1n1sA1 ALA 185 HA 0.13 0.09 0.80 -0.75 4.34 4.61 1n1sA1 ALA 185 HB3 0.11 -0.01 0.24 -0.04 1.41 1.71 1n1sA1 ALA 186 H 0.14 0.66 0.46 -0.55 8.40 9.11 1n1sA1 ALA 186 HA 0.11 0.17 0.92 -0.75 4.34 4.79 1n1sA1 ALA 186 HB3 0.12 0.04 0.20 -0.04 1.41 1.73 1n1sA1 ILE 187 H 0.01 0.43 0.33 -0.55 8.25 8.47 1n1sA1 ILE 187 HA 0.03 0.23 1.25 -0.75 4.18 4.94 1n1sA1 ILE 187 HB 0.03 0.05 0.02 -0.04 1.89 1.94 1n1sA1 ILE 187 HG12 0.03 0.08 -0.02 -0.04 1.49 1.55 1n1sA1 ILE 187 HG13 0.01 -0.09 -0.46 -0.04 1.21 0.63 1n1sA1 ILE 187 HG23 0.05 0.00 -0.10 -0.04 0.93 0.83 1n1sA1 ILE 187 HD13 0.02 -0.03 -0.26 -0.04 0.88 0.57 1n1sA1 VAL 188 H 0.02 0.24 0.26 -0.55 8.24 8.20 1n1sA1 VAL 188 HA -0.03 0.28 0.89 -0.75 4.13 4.52 1n1sA1 VAL 188 HB 0.01 -0.04 0.22 -0.04 2.12 2.27 1n1sA1 VAL 188 HG13 -0.02 0.07 -0.13 -0.04 0.97 0.85 1n1sA1 VAL 188 HG23 0.00 -0.02 0.04 -0.04 0.95 0.93 1n1sA1 ALA 189 H -0.02 0.57 0.06 -0.55 8.40 8.47 1n1sA1 ALA 189 HA -0.01 0.10 0.48 -0.75 4.34 4.16 1n1sA1 ALA 189 HB3 -0.03 -0.03 0.03 -0.04 1.41 1.34 1n1sA1 SER 190 H -0.02 0.14 0.13 -0.55 8.46 8.17 1n1sA1 SER 190 HA -0.01 0.16 0.38 -0.75 4.49 4.27 1n1sA1 SER 190 HB2 -0.02 0.07 0.10 -0.04 3.95 4.05 1n1sA1 SER 190 HB3 -0.03 0.02 0.13 -0.04 3.93 4.01 1n1sA1 ASN 191 H -0.03 -0.03 -0.39 -0.55 8.53 7.53 1n1sA1 ASN 191 HA -0.02 0.22 0.62 -0.75 4.76 4.83 1n1sA1 ASN 191 HB2 -0.02 0.07 0.13 -0.04 2.88 3.02 1n1sA1 ASN 191 HB3 -0.03 0.01 0.03 -0.04 2.79 2.76 1n1sA1 ASN 191 HD21 -0.07 -0.01 -0.06 -0.04 7.03 6.85 1n1sA1 ASN 191 HD22 -0.04 0.06 -0.02 -0.04 7.74 7.70 1n1sA1 GLY 192 H -0.02 0.56 -0.51 -0.55 8.43 7.91 1n1sA1 GLY 192 HA2 -0.02 0.06 0.25 -0.51 4.01 3.78 1n1sA1 GLY 192 HA3 -0.03 0.13 0.50 -0.51 4.01 4.10 1n1sA1 ASN 193 H -0.03 -0.08 -0.40 -0.55 8.53 7.48 1n1sA1 ASN 193 HA -0.06 0.20 0.57 -0.75 4.76 4.72 1n1sA1 ASN 193 HB2 -0.03 -0.18 -0.04 -0.04 2.88 2.59 1n1sA1 ASN 193 HB3 0.04 0.10 -0.16 -0.04 2.79 2.74 1n1sA1 ASN 193 HD21 -0.04 0.03 -0.10 -0.04 7.03 6.88 1n1sA1 ASN 193 HD22 -0.16 -0.02 -0.12 -0.04 7.74 7.40 1n1sA1 LEU 194 H -0.15 0.37 0.38 -0.55 8.37 8.42 1n1sA1 LEU 194 HA -0.10 0.19 0.82 -0.75 4.35 4.51 1n1sA1 LEU 194 HB2 -0.26 -0.13 0.19 -0.04 1.64 1.40 1n1sA1 LEU 194 HB3 -0.12 0.07 0.01 -0.04 1.64 1.56 1n1sA1 LEU 194 HG -0.33 -0.08 0.09 -0.04 1.64 1.29 1n1sA1 LEU 194 HD13 -0.75 0.01 -0.18 -0.04 0.93 -0.03 1n1sA1 LEU 194 HD23 -0.24 0.03 -0.09 -0.04 0.89 0.55 1n1sA1 VAL 195 H -0.05 0.77 0.28 -0.55 8.24 8.69 1n1sA1 VAL 195 HA 0.19 0.19 1.04 -0.75 4.13 4.79 1n1sA1 VAL 195 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 1n1sA1 VAL 195 HG13 0.08 -0.01 -0.29 -0.04 0.97 0.72 1n1sA1 VAL 195 HG23 0.01 0.00 -0.33 -0.04 0.95 0.60 1n1sA1 TYR 196 H 0.30 0.74 0.26 -0.55 8.29 9.04 1n1sA1 TYR 196 HA 0.11 0.17 0.97 -0.75 4.56 5.05 1n1sA1 TYR 196 HB2 0.01 0.09 0.12 -0.04 3.06 3.24 1n1sA1 TYR 196 HB3 0.04 0.06 -0.13 -0.04 2.98 2.91 1n1sA1 TYR 196 HD2 -0.22 0.04 -0.07 -0.04 7.15 6.85 1n1sA1 TYR 196 HE2 -0.09 0.02 -0.29 -0.04 6.85 6.44 1n1sA1 PRO 197 HA 0.21 0.18 0.78 -0.51 4.44 5.10 1n1sA1 PRO 197 HB2 0.18 0.09 -0.13 -0.04 2.28 2.38 1n1sA1 PRO 197 HB3 0.15 -0.05 -0.11 -0.04 2.02 1.97 1n1sA1 PRO 197 HG2 0.17 0.11 0.12 -0.04 2.03 2.39 1n1sA1 PRO 197 HG3 0.16 -0.05 0.02 -0.04 2.03 2.13 1n1sA1 PRO 197 HD2 0.30 0.03 0.29 -0.04 3.68 4.26 1n1sA1 PRO 197 HD3 0.18 0.16 0.19 -0.04 3.65 4.15 1n1sA1 VAL 198 H 0.20 0.68 0.31 -0.55 8.24 8.88 1n1sA1 VAL 198 HA 0.15 0.14 0.95 -0.75 4.13 4.61 1n1sA1 VAL 198 HB 0.29 0.10 -0.06 -0.04 2.12 2.40 1n1sA1 VAL 198 HG13 0.07 -0.02 -0.34 -0.04 0.97 0.64 1n1sA1 VAL 198 HG23 0.16 -0.01 -0.27 -0.04 0.95 0.79 1n1sA1 GLN 199 H 0.17 0.68 0.21 -0.55 8.47 8.99 1n1sA1 GLN 199 HA 0.11 0.25 0.94 -0.75 4.36 4.91 1n1sA1 GLN 199 HB2 0.37 0.01 -0.00 -0.04 2.15 2.48 1n1sA1 GLN 199 HB3 0.18 -0.06 -0.03 -0.04 2.02 2.07 1n1sA1 GLN 199 HG2 0.08 0.15 -0.19 -0.04 2.40 2.39 1n1sA1 GLN 199 HG3 0.03 -0.12 0.05 -0.04 2.39 2.31 1n1sA1 GLN 199 HE21 -0.04 -0.07 -0.03 -0.04 6.97 6.80 1n1sA1 GLN 199 HE22 -0.09 0.43 -0.03 -0.04 7.69 7.96 1n1sA1 ILE 200 H -0.19 0.79 0.37 -0.55 8.25 8.68 1n1sA1 ILE 200 HA 0.19 0.21 1.13 -0.75 4.18 4.96 1n1sA1 ILE 200 HB -1.19 -0.00 -0.00 -0.04 1.89 0.66 1n1sA1 ILE 200 HG12 0.27 0.03 -0.18 -0.04 1.49 1.57 1n1sA1 ILE 200 HG13 0.05 -0.12 -0.57 -0.04 1.21 0.52 1n1sA1 ILE 200 HG23 0.15 0.01 -0.30 -0.04 0.93 0.75 1n1sA1 ILE 200 HD13 -0.08 0.00 -0.24 -0.04 0.88 0.52 1n1sA1 ALA 201 H -0.03 0.63 0.30 -0.55 8.40 8.75 1n1sA1 ALA 201 HA -0.33 0.36 0.96 -0.75 4.34 4.57 1n1sA1 ALA 201 HB3 -0.98 -0.03 -0.03 -0.04 1.41 0.33 1n1sA1 ASP 202 H -0.00 0.57 0.13 -0.55 8.40 8.55 1n1sA1 ASP 202 HA 0.09 0.10 0.77 -0.75 4.63 4.83 1n1sA1 ASP 202 HB2 0.11 0.15 0.08 -0.04 2.71 3.01 1n1sA1 ASP 202 HB3 0.37 0.01 -0.11 -0.04 2.70 2.94 1n1sA1 MET 203 H 0.01 0.67 0.18 -0.55 8.47 8.78 1n1sA1 MET 203 HA -0.03 0.11 0.31 -0.75 4.52 4.16 1n1sA1 MET 203 HB2 -0.02 -0.09 0.17 -0.04 2.15 2.17 1n1sA1 MET 203 HB3 -0.02 0.01 0.05 -0.04 2.03 2.02 1n1sA1 MET 203 HG2 -0.01 0.13 -0.23 -0.04 2.63 2.48 1n1sA1 MET 203 HG3 -0.01 -0.07 0.02 -0.04 2.56 2.46 1n1sA1 MET 203 HE3 0.01 -0.02 0.09 -0.04 2.10 2.13 1n1sA1 GLY 204 H -0.05 0.03 -0.18 -0.55 8.43 7.69 1n1sA1 GLY 204 HA2 -0.06 0.17 0.39 -0.51 4.01 3.99 1n1sA1 GLY 204 HA3 -0.08 -0.04 0.34 -0.51 4.01 3.73 1n1sA1 GLY 205 H -0.10 0.56 -0.51 -0.55 8.43 7.83 1n1sA1 GLY 205 HA2 -0.17 0.22 0.34 -0.51 4.01 3.89 1n1sA1 GLY 205 HA3 -0.12 -0.00 0.22 -0.51 4.01 3.60 1n1sA1 ARG 206 H -0.11 0.04 -0.49 -0.55 8.46 7.34 1n1sA1 ARG 206 HA -0.06 0.10 0.55 -0.75 4.34 4.18 1n1sA1 ARG 206 HB2 -0.14 -0.07 -0.02 -0.04 1.90 1.63 1n1sA1 ARG 206 HB3 -0.07 -0.00 0.05 -0.04 1.80 1.74 1n1sA1 ARG 206 HG2 -0.24 0.01 0.00 -0.04 1.67 1.40 1n1sA1 ARG 206 HG3 -0.23 0.21 0.00 -0.04 1.67 1.61 1n1sA1 ARG 206 HD2 -1.38 -0.02 -0.00 -0.04 3.22 1.77 1n1sA1 ARG 206 HD3 -0.47 0.02 0.01 -0.04 3.22 2.73 1n1sA1 VAL 207 H 0.12 0.11 0.26 -0.55 8.24 8.18 1n1sA1 VAL 207 HA -0.03 0.48 1.09 -0.75 4.13 4.92 1n1sA1 VAL 207 HB 0.09 -0.07 -0.02 -0.04 2.12 2.08 1n1sA1 VAL 207 HG13 0.15 0.05 -0.07 -0.04 0.97 1.05 1n1sA1 VAL 207 HG23 -0.24 -0.00 -0.18 -0.04 0.95 0.49 1n1sA1 PHE 208 H -0.26 0.53 0.39 -0.55 8.34 8.45 1n1sA1 PHE 208 HA 0.05 0.13 0.57 -0.75 4.62 4.60 1n1sA1 PHE 208 HB2 -0.24 0.06 0.01 -0.04 3.15 2.94 1n1sA1 PHE 208 HB3 -0.13 -0.03 -0.13 -0.04 3.06 2.73 1n1sA1 PHE 208 HD2 0.02 0.00 -0.33 -0.04 7.28 6.93 1n1sA1 PHE 208 HE2 -0.05 -0.01 -0.24 -0.04 7.38 7.04 1n1sA1 PHE 208 HZ 0.22 -0.01 -0.22 -0.04 7.32 7.26 1n1sA1 THR 209 H 0.10 0.08 0.18 -0.55 8.28 8.10 1n1sA1 THR 209 HA 0.04 0.33 1.24 -0.75 4.39 5.24 1n1sA1 THR 209 HB 0.28 0.11 0.06 -0.04 4.32 4.72 1n1sA1 THR 209 HG23 0.18 0.01 -0.39 -0.04 1.22 0.98 1n1sA1 LYS 210 H 0.18 0.55 0.32 -0.55 8.42 8.92 1n1sA1 LYS 210 HA 0.09 0.16 0.60 -0.75 4.32 4.41 1n1sA1 LYS 210 HB2 0.06 -0.08 -0.14 -0.04 1.87 1.67 1n1sA1 LYS 210 HB3 0.11 0.06 0.03 -0.04 1.79 1.95 1n1sA1 LYS 210 HG2 -0.28 0.42 0.20 -0.04 1.46 1.76 1n1sA1 LYS 210 HG3 -0.05 -0.12 -0.38 -0.04 1.46 0.87 1n1sA1 LYS 210 HD2 -0.72 -0.12 -0.16 -0.04 1.69 0.65 1n1sA1 LYS 210 HD3 -0.34 0.05 -0.07 -0.04 1.68 1.27 1n1sA1 LYS 210 HE2 -0.35 -0.09 -0.14 -0.04 2.99 2.36 1n1sA1 LYS 210 HE3 -1.42 -0.13 -0.11 -0.04 2.99 1.29 1n1sA1 ILE 211 H 0.38 0.30 0.13 -0.55 8.25 8.51 1n1sA1 ILE 211 HA 0.26 0.21 0.96 -0.75 4.18 4.85 1n1sA1 ILE 211 HB 0.34 -0.01 0.07 -0.04 1.89 2.24 1n1sA1 ILE 211 HG12 0.43 -0.01 -0.27 -0.04 1.49 1.60 1n1sA1 ILE 211 HG13 0.08 -0.11 -0.22 -0.04 1.21 0.92 1n1sA1 ILE 211 HG23 0.22 -0.01 -0.33 -0.04 0.93 0.76 1n1sA1 ILE 211 HD13 0.09 0.02 -0.21 -0.04 0.88 0.75 1n1sA1 MET 212 H 0.18 0.87 0.29 -0.55 8.47 9.26 1n1sA1 MET 212 HA -0.11 0.30 1.04 -0.75 4.52 4.99 1n1sA1 MET 212 HB2 -0.49 -0.01 -0.14 -0.04 2.15 1.47 1n1sA1 MET 212 HB3 -0.09 -0.03 0.04 -0.04 2.03 1.91 1n1sA1 MET 212 HG2 -0.05 -0.04 -0.29 -0.04 2.63 2.22 1n1sA1 MET 212 HG3 -1.21 0.04 -0.25 -0.04 2.56 1.10 1n1sA1 MET 212 HE3 -0.56 -0.02 -0.18 -0.04 2.10 1.30 1n1sA1 TYR 213 H -0.04 0.66 0.35 -0.55 8.29 8.71 1n1sA1 TYR 213 HA 0.32 0.29 1.22 -0.75 4.56 5.63 1n1sA1 TYR 213 HB2 0.03 0.02 0.06 -0.04 3.06 3.13 1n1sA1 TYR 213 HB3 0.09 -0.06 -0.19 -0.04 2.98 2.78 1n1sA1 TYR 213 HD2 0.03 -0.03 -0.22 -0.04 7.15 6.88 1n1sA1 TYR 213 HE2 0.05 -0.02 -0.13 -0.04 6.85 6.71 1n1sA1 SER 214 H -0.04 0.60 0.37 -0.55 8.46 8.85 1n1sA1 SER 214 HA -0.45 0.21 0.97 -0.75 4.49 4.48 1n1sA1 SER 214 HB2 -2.30 0.22 0.01 -0.04 3.95 1.84 1n1sA1 SER 214 HB3 -1.19 -0.03 0.17 -0.04 3.93 2.84 1n1sA1 GLU 215 H -0.19 0.25 0.14 -0.55 8.60 8.26 1n1sA1 GLU 215 HA -0.05 0.17 0.75 -0.75 4.29 4.40 1n1sA1 GLU 215 HB2 -0.04 0.03 0.02 -0.04 2.09 2.06 1n1sA1 GLU 215 HB3 -0.01 0.06 0.12 -0.04 1.99 2.13 1n1sA1 GLU 215 HG2 0.12 0.01 -0.08 -0.04 2.34 2.36 1n1sA1 GLU 215 HG3 0.14 -0.07 -0.12 -0.04 2.34 2.24 1n1sA1 ASP 216 H -0.27 -0.00 -0.11 -0.55 8.40 7.47 1n1sA1 ASP 216 HA -0.09 0.34 0.93 -0.75 4.63 5.05 1n1sA1 ASP 216 HB2 -0.08 0.08 0.16 -0.04 2.71 2.84 1n1sA1 ASP 216 HB3 -0.08 0.09 -0.09 -0.04 2.70 2.57 1n1sA1 ASP 217 H -0.20 0.21 -0.19 -0.55 8.40 7.67 1n1sA1 ASP 217 HA -0.22 0.07 0.28 -0.75 4.63 4.00 1n1sA1 ASP 217 HB2 -0.03 0.14 -0.26 -0.04 2.71 2.52 1n1sA1 ASP 217 HB3 0.05 0.03 0.18 -0.04 2.70 2.92 1n1sA1 GLY 218 H -0.53 -0.09 -0.25 -0.55 8.43 7.01 1n1sA1 GLY 218 HA2 -0.80 0.01 0.16 -0.51 4.01 2.87 1n1sA1 GLY 218 HA3 0.07 0.20 0.41 -0.51 4.01 4.17 1n1sA1 ASN 219 H -0.19 0.19 -0.34 -0.55 8.53 7.65 1n1sA1 ASN 219 HA 0.04 0.16 0.56 -0.75 4.76 4.76 1n1sA1 ASN 219 HB2 -0.07 0.12 0.10 -0.04 2.88 2.98 1n1sA1 ASN 219 HB3 -0.04 -0.03 -0.08 -0.04 2.79 2.60 1n1sA1 ASN 219 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.97 1n1sA1 ASN 219 HD22 0.03 0.04 -0.13 -0.04 7.74 7.64 1n1sA1 THR 220 H -0.33 -0.02 -0.02 -0.55 8.28 7.36 1n1sA1 THR 220 HA 0.01 0.28 0.73 -0.75 4.39 4.66 1n1sA1 THR 220 HB -0.03 0.08 0.05 -0.04 4.32 4.38 1n1sA1 THR 220 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.99 1n1sA1 TRP 221 H 0.18 0.30 0.13 -0.55 7.97 8.03 1n1sA1 TRP 221 HA -0.14 0.25 0.92 -0.75 4.62 4.90 1n1sA1 TRP 221 HB2 -0.01 0.03 -0.06 -0.04 3.23 3.15 1n1sA1 TRP 221 HB3 -0.17 0.03 -0.16 -0.04 3.23 2.89 1n1sA1 TRP 221 HD1 0.05 0.04 -0.30 -0.04 7.22 6.97 1n1sA1 TRP 221 HE1 0.09 0.23 -0.17 -0.04 10.20 10.31 1n1sA1 TRP 221 HE3 -0.04 0.03 -0.48 -0.04 7.59 7.06 1n1sA1 TRP 221 HZ2 0.10 0.04 -0.12 -0.04 7.44 7.43 1n1sA1 TRP 221 HZ3 0.03 0.05 -0.19 -0.04 7.13 6.98 1n1sA1 TRP 221 HH2 -0.12 -0.02 -0.15 -0.04 7.19 6.86 1n1sA1 LYS 222 H -0.22 0.65 0.36 -0.55 8.42 8.66 1n1sA1 LYS 222 HA 0.04 0.20 0.94 -0.75 4.32 4.75 1n1sA1 LYS 222 HB2 -1.08 -0.06 0.04 -0.04 1.87 0.73 1n1sA1 LYS 222 HB3 -0.15 0.07 -0.04 -0.04 1.79 1.62 1n1sA1 LYS 222 HG2 -0.08 0.09 -0.16 -0.04 1.46 1.27 1n1sA1 LYS 222 HG3 -0.29 -0.08 -0.24 -0.04 1.46 0.81 1n1sA1 LYS 222 HD2 -0.22 -0.03 -0.08 -0.04 1.69 1.32 1n1sA1 LYS 222 HD3 -0.01 0.04 -0.06 -0.04 1.68 1.61 1n1sA1 LYS 222 HE2 -0.04 0.03 -0.09 -0.04 2.99 2.85 1n1sA1 LYS 222 HE3 -0.08 -0.11 -0.08 -0.04 2.99 2.68 1n1sA1 PHE 223 H 0.37 0.22 0.16 -0.55 8.34 8.53 1n1sA1 PHE 223 HA 0.14 0.18 1.00 -0.75 4.62 5.19 1n1sA1 PHE 223 HB2 0.29 -0.03 0.17 -0.04 3.15 3.54 1n1sA1 PHE 223 HB3 0.08 0.12 0.01 -0.04 3.06 3.23 1n1sA1 PHE 223 HD2 0.10 0.02 -0.07 -0.04 7.28 7.29 1n1sA1 PHE 223 HE2 -0.20 0.06 -0.22 -0.04 7.38 6.97 1n1sA1 PHE 223 HZ -0.88 -0.02 -0.19 -0.04 7.32 6.19 1n1sA1 ALA 224 H 0.30 0.57 0.28 -0.55 8.40 9.00 1n1sA1 ALA 224 HA 0.30 0.01 0.45 -0.75 4.34 4.34 1n1sA1 ALA 224 HB3 0.32 -0.05 -0.03 -0.04 1.41 1.61 1n1sA1 GLU 225 H 0.14 -0.01 0.14 -0.55 8.60 8.33 1n1sA1 GLU 225 HA 0.04 0.08 0.32 -0.75 4.29 3.98 1n1sA1 GLU 225 HB2 0.06 0.09 0.24 -0.04 2.09 2.44 1n1sA1 GLU 225 HB3 0.02 -0.02 0.11 -0.04 1.99 2.06 1n1sA1 GLU 225 HG2 0.09 0.04 0.07 -0.04 2.34 2.50 1n1sA1 GLU 225 HG3 0.11 -0.07 0.15 -0.04 2.34 2.49 1n1sA1 GLY 226 H 0.07 0.26 0.04 -0.55 8.43 8.25 1n1sA1 GLY 226 HA2 -0.33 0.01 0.40 -0.51 4.01 3.57 1n1sA1 GLY 226 HA3 -0.43 -0.10 0.12 -0.51 4.01 3.09 1n1sA1 ARG 227 H -0.96 0.18 0.21 -0.55 8.46 7.34 1n1sA1 ARG 227 HA -1.52 0.20 0.57 -0.75 4.34 2.84 1n1sA1 ARG 227 HB2 -0.32 -0.00 0.14 -0.04 1.90 1.67 1n1sA1 ARG 227 HB3 -0.47 0.11 -0.14 -0.04 1.80 1.26 1n1sA1 ARG 227 HG2 -0.47 -0.06 -0.06 -0.04 1.67 1.03 1n1sA1 ARG 227 HG3 -0.55 0.06 -0.25 -0.04 1.67 0.89 1n1sA1 ARG 227 HD2 -0.98 0.04 -0.08 -0.04 3.22 2.17 1n1sA1 ARG 227 HD3 -0.75 -0.02 -0.10 -0.04 3.22 2.31 1n1sA1 SER 228 H -0.62 0.37 0.24 -0.55 8.46 7.90 1n1sA1 SER 228 HA -0.69 0.05 0.66 -0.75 4.49 3.75 1n1sA1 SER 228 HB2 0.16 -0.02 0.13 -0.04 3.95 4.17 1n1sA1 SER 228 HB3 0.12 -0.02 0.07 -0.04 3.93 4.06 1n1sA1 LYS 229 H 0.15 0.05 0.11 -0.55 8.42 8.18 1n1sA1 LYS 229 HA -0.18 0.07 0.57 -0.75 4.32 4.03 1n1sA1 LYS 229 HB2 0.17 -0.05 0.08 -0.04 1.87 2.02 1n1sA1 LYS 229 HB3 0.09 0.18 0.05 -0.04 1.79 2.07 1n1sA1 LYS 229 HG2 0.02 0.01 0.08 -0.04 1.46 1.53 1n1sA1 LYS 229 HG3 0.14 -0.06 0.06 -0.04 1.46 1.56 1n1sA1 LYS 229 HD2 0.08 -0.03 0.02 -0.04 1.69 1.72 1n1sA1 LYS 229 HD3 0.09 0.08 0.02 -0.04 1.68 1.83 1n1sA1 LYS 229 HE2 0.04 -0.01 0.03 -0.04 2.99 3.02 1n1sA1 LYS 229 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 1n1sA1 PHE 230 H -0.06 0.07 0.16 -0.55 8.34 7.95 1n1sA1 PHE 230 HA 0.12 0.21 0.64 -0.75 4.62 4.83 1n1sA1 PHE 230 HB2 0.01 -0.02 0.12 -0.04 3.15 3.22 1n1sA1 PHE 230 HB3 0.04 -0.02 0.09 -0.04 3.06 3.13 1n1sA1 PHE 230 HD2 0.06 0.02 -0.06 -0.04 7.28 7.26 1n1sA1 PHE 230 HE2 -0.17 -0.00 -0.08 -0.04 7.38 7.09 1n1sA1 PHE 230 HZ -0.24 0.00 -0.04 -0.04 7.32 7.00 1n1sA1 GLY 231 H 0.27 0.59 0.37 -0.55 8.43 9.11 1n1sA1 GLY 231 HA2 0.13 -0.06 0.35 -0.51 4.01 3.92 1n1sA1 GLY 231 HA3 0.14 0.17 0.72 -0.51 4.01 4.53 1n1sA1 CYS 232 H 0.18 0.24 -0.09 -0.55 8.50 8.28 1n1sA1 CYS 232 HA 0.16 0.33 0.86 -0.75 4.58 5.18 1n1sA1 CYS 232 HB2 0.19 -0.07 0.06 -0.04 2.97 3.11 1n1sA1 CYS 232 HB3 0.21 0.01 -0.08 -0.04 2.97 3.07 1n1sA1 SER 233 H 0.15 0.72 0.21 -0.55 8.46 8.99 1n1sA1 SER 233 HA 0.18 0.12 0.58 -0.75 4.49 4.62 1n1sA1 SER 233 HB2 0.22 -0.10 0.04 -0.04 3.95 4.07 1n1sA1 SER 233 HB3 0.19 0.03 -0.29 -0.04 3.93 3.81 1n1sA1 GLU 234 H 0.14 0.07 0.05 -0.55 8.60 8.32 1n1sA1 GLU 234 HA 0.08 0.09 0.39 -0.75 4.29 4.11 1n1sA1 GLU 234 HB2 0.03 -0.11 -0.05 -0.04 2.09 1.92 1n1sA1 GLU 234 HB3 -0.01 0.18 0.24 -0.04 1.99 2.36 1n1sA1 GLU 234 HG2 0.05 0.12 0.01 -0.04 2.34 2.48 1n1sA1 GLU 234 HG3 0.10 -0.12 0.01 -0.04 2.34 2.28 1n1sA1 PRO 235 HA 0.13 0.20 0.57 -0.51 4.44 4.83 1n1sA1 PRO 235 HB2 0.18 -0.03 -0.19 -0.04 2.28 2.19 1n1sA1 PRO 235 HB3 0.21 -0.03 -0.14 -0.04 2.02 2.02 1n1sA1 PRO 235 HG2 0.16 -0.04 -0.21 -0.04 2.03 1.90 1n1sA1 PRO 235 HG3 0.19 0.15 -0.26 -0.04 2.03 2.07 1n1sA1 PRO 235 HD2 0.13 0.01 -0.09 -0.04 3.68 3.69 1n1sA1 PRO 235 HD3 0.16 0.02 -0.51 -0.04 3.65 3.28 1n1sA1 ALA 236 H 0.11 0.59 0.40 -0.55 8.40 8.96 1n1sA1 ALA 236 HA 0.16 0.17 0.93 -0.75 4.34 4.84 1n1sA1 ALA 236 HB3 0.19 0.04 0.19 -0.04 1.41 1.78 1n1sA1 VAL 237 H 0.17 0.29 0.28 -0.55 8.24 8.43 1n1sA1 VAL 237 HA 0.21 0.39 1.24 -0.75 4.13 5.23 1n1sA1 VAL 237 HB 0.10 -0.04 -0.19 -0.04 2.12 1.94 1n1sA1 VAL 237 HG13 0.10 -0.01 -0.05 -0.04 0.97 0.97 1n1sA1 VAL 237 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.76 1n1sA1 LEU 238 H 0.10 0.47 0.38 -0.55 8.37 8.77 1n1sA1 LEU 238 HA 0.02 0.14 0.56 -0.75 4.35 4.31 1n1sA1 LEU 238 HB2 -0.05 -0.07 0.18 -0.04 1.64 1.65 1n1sA1 LEU 238 HB3 -0.16 0.23 0.04 -0.04 1.64 1.71 1n1sA1 LEU 238 HG -0.46 0.05 -0.08 -0.04 1.64 1.10 1n1sA1 LEU 238 HD13 -0.01 -0.01 -0.41 -0.04 0.93 0.45 1n1sA1 LEU 238 HD23 -1.00 0.00 -0.36 -0.04 0.89 -0.51 1n1sA1 GLU 239 H 0.04 0.19 0.20 -0.55 8.60 8.49 1n1sA1 GLU 239 HA 0.07 0.36 1.08 -0.75 4.29 5.05 1n1sA1 GLU 239 HB2 0.02 -0.03 -0.01 -0.04 2.09 2.03 1n1sA1 GLU 239 HB3 0.03 0.02 0.15 -0.04 1.99 2.14 1n1sA1 GLU 239 HG2 0.00 -0.07 -0.28 -0.04 2.34 1.95 1n1sA1 GLU 239 HG3 0.01 0.10 -0.14 -0.04 2.34 2.27 1n1sA1 TRP 240 H 0.18 0.80 0.23 -0.55 7.97 8.63 1n1sA1 TRP 240 HA -0.01 0.12 0.82 -0.75 4.62 4.80 1n1sA1 TRP 240 HB2 -0.03 0.03 -0.26 -0.04 3.23 2.93 1n1sA1 TRP 240 HB3 -0.00 0.00 -0.03 -0.04 3.23 3.16 1n1sA1 TRP 240 HD1 -0.00 -0.01 -0.23 -0.04 7.22 6.93 1n1sA1 TRP 240 HE1 -0.01 0.05 -0.10 -0.04 10.20 10.10 1n1sA1 TRP 240 HE3 -0.01 0.03 -0.08 -0.04 7.59 7.48 1n1sA1 TRP 240 HZ2 0.01 0.19 -0.05 -0.04 7.44 7.55 1n1sA1 TRP 240 HZ3 0.04 -0.04 -0.38 -0.04 7.13 6.72 1n1sA1 TRP 240 HH2 0.07 0.29 -0.01 -0.04 7.19 7.50 1n1sA1 GLU 241 H -0.52 0.19 0.10 -0.55 8.60 7.82 1n1sA1 GLU 241 HA -0.26 0.04 0.35 -0.75 4.29 3.67 1n1sA1 GLU 241 HB2 -0.08 0.09 -0.15 -0.04 2.09 1.91 1n1sA1 GLU 241 HB3 -0.13 0.04 0.16 -0.04 1.99 2.02 1n1sA1 GLU 241 HG2 -0.49 0.02 0.07 -0.04 2.34 1.89 1n1sA1 GLU 241 HG3 -1.47 -0.06 -0.05 -0.04 2.34 0.71 1n1sA1 GLY 242 H -0.08 0.02 -0.21 -0.55 8.43 7.61 1n1sA1 GLY 242 HA2 -0.03 -0.06 0.26 -0.51 4.01 3.67 1n1sA1 GLY 242 HA3 -0.03 0.13 0.40 -0.51 4.01 4.00 1n1sA1 LYS 243 H 0.05 0.38 -0.37 -0.55 8.42 7.91 1n1sA1 LYS 243 HA 0.00 0.22 1.11 -0.75 4.32 4.90 1n1sA1 LYS 243 HB2 0.11 0.05 -0.08 -0.04 1.87 1.91 1n1sA1 LYS 243 HB3 0.03 -0.08 -0.06 -0.04 1.79 1.64 1n1sA1 LYS 243 HG2 0.03 -0.02 -0.18 -0.04 1.46 1.25 1n1sA1 LYS 243 HG3 0.05 0.21 -0.20 -0.04 1.46 1.49 1n1sA1 LYS 243 HD2 0.06 -0.05 -0.12 -0.04 1.69 1.54 1n1sA1 LYS 243 HD3 0.04 -0.07 -0.12 -0.04 1.68 1.49 1n1sA1 LYS 243 HE2 0.07 -0.04 -0.06 -0.04 2.99 2.92 1n1sA1 LYS 243 HE3 0.06 0.04 -0.04 -0.04 2.99 3.01 1n1sA1 LEU 244 H -0.04 0.58 0.36 -0.55 8.37 8.73 1n1sA1 LEU 244 HA 0.01 0.27 0.94 -0.75 4.35 4.82 1n1sA1 LEU 244 HB2 -0.15 -0.10 0.11 -0.04 1.64 1.46 1n1sA1 LEU 244 HB3 -0.08 0.09 -0.07 -0.04 1.64 1.53 1n1sA1 LEU 244 HG -0.05 -0.05 -0.03 -0.04 1.64 1.46 1n1sA1 LEU 244 HD13 -0.06 -0.02 -0.17 -0.04 0.93 0.64 1n1sA1 LEU 244 HD23 -0.01 0.02 -0.17 -0.04 0.89 0.68 1n1sA1 ILE 245 H 0.06 0.69 0.33 -0.55 8.25 8.78 1n1sA1 ILE 245 HA 0.02 0.29 1.05 -0.75 4.18 4.79 1n1sA1 ILE 245 HB 0.21 -0.04 0.07 -0.04 1.89 2.09 1n1sA1 ILE 245 HG12 0.08 0.03 -0.26 -0.04 1.49 1.30 1n1sA1 ILE 245 HG13 0.15 -0.02 -0.21 -0.04 1.21 1.09 1n1sA1 ILE 245 HG23 0.18 0.00 -0.14 -0.04 0.93 0.93 1n1sA1 ILE 245 HD13 -0.04 0.00 -0.14 -0.04 0.88 0.67 1n1sA1 ILE 246 H -0.05 0.65 0.23 -0.55 8.25 8.53 1n1sA1 ILE 246 HA 0.08 0.33 0.95 -0.75 4.18 4.78 1n1sA1 ILE 246 HB -0.29 -0.10 0.03 -0.04 1.89 1.50 1n1sA1 ILE 246 HG12 -0.26 0.03 -0.25 -0.04 1.49 0.97 1n1sA1 ILE 246 HG13 -0.21 -0.08 -0.56 -0.04 1.21 0.33 1n1sA1 ILE 246 HG23 0.07 0.01 -0.27 -0.04 0.93 0.71 1n1sA1 ILE 246 HD13 -1.39 -0.01 -0.30 -0.04 0.88 -0.86 1n1sA1 ASN 247 H 0.08 0.82 0.34 -0.55 8.53 9.23 1n1sA1 ASN 247 HA -0.08 0.08 0.82 -0.75 4.76 4.82 1n1sA1 ASN 247 HB2 -0.93 -0.06 -0.06 -0.04 2.88 1.78 1n1sA1 ASN 247 HB3 -0.35 0.04 0.17 -0.04 2.79 2.61 1n1sA1 ASN 247 HD21 -1.26 0.00 -0.13 -0.04 7.03 5.60 1n1sA1 ASN 247 HD22 -1.84 -0.05 -0.12 -0.04 7.74 5.69 1n1sA1 ASN 248 H 0.07 0.53 0.25 -0.55 8.53 8.83 1n1sA1 ASN 248 HA 0.12 0.17 0.70 -0.75 4.76 5.00 1n1sA1 ASN 248 HB2 0.19 0.01 0.11 -0.04 2.88 3.14 1n1sA1 ASN 248 HB3 0.18 0.09 -0.05 -0.04 2.79 2.98 1n1sA1 ASN 248 HD21 0.52 -0.11 -0.20 -0.04 7.03 7.20 1n1sA1 ASN 248 HD22 0.35 0.35 -0.04 -0.04 7.74 8.36 1n1sA1 ARG 249 H 0.10 0.52 0.13 -0.55 8.46 8.66 1n1sA1 ARG 249 HA 0.11 0.08 0.56 -0.75 4.34 4.34 1n1sA1 ARG 249 HB2 0.04 0.14 -0.06 -0.04 1.90 1.98 1n1sA1 ARG 249 HB3 0.09 -0.08 -0.25 -0.04 1.80 1.52 1n1sA1 ARG 249 HG2 0.10 -0.08 -0.36 -0.04 1.67 1.29 1n1sA1 ARG 249 HG3 0.08 0.01 -0.22 -0.04 1.67 1.50 1n1sA1 ARG 249 HD2 -0.01 -0.04 -0.45 -0.04 3.22 2.68 1n1sA1 ARG 249 HD3 0.08 -0.04 -0.27 -0.04 3.22 2.94 1n1sA1 VAL 250 H 0.10 0.20 -0.01 -0.55 8.24 7.99 1n1sA1 VAL 250 HA 0.11 0.27 0.75 -0.75 4.13 4.50 1n1sA1 VAL 250 HB 0.06 0.09 -0.15 -0.04 2.12 2.07 1n1sA1 VAL 250 HG13 0.08 0.02 -0.22 -0.04 0.97 0.81 1n1sA1 VAL 250 HG23 0.12 0.02 -0.24 -0.04 0.95 0.80 1n1sA1 ASP 251 H 0.09 0.18 0.02 -0.55 8.40 8.15 1n1sA1 ASP 251 HA 0.09 -0.06 0.57 -0.75 4.63 4.47 1n1sA1 ASP 251 HB2 0.08 0.06 0.10 -0.04 2.71 2.91 1n1sA1 ASP 251 HB3 0.08 0.02 -0.01 -0.04 2.70 2.75 1n1sA1 GLY 252 H 0.06 0.55 0.15 -0.55 8.43 8.64 1n1sA1 GLY 252 HA2 0.04 -0.13 0.08 -0.51 4.01 3.49 1n1sA1 GLY 252 HA3 0.04 0.01 0.23 -0.51 4.01 3.79 1n1sA1 ASN 253 H 0.03 0.38 -0.27 -0.55 8.53 8.11 1n1sA1 ASN 253 HA -0.03 0.15 0.52 -0.75 4.76 4.65 1n1sA1 ASN 253 HB2 0.03 0.02 -0.25 -0.04 2.88 2.64 1n1sA1 ASN 253 HB3 0.02 0.05 -0.08 -0.04 2.79 2.74 1n1sA1 ASN 253 HD21 0.06 -0.05 0.04 -0.04 7.03 7.04 1n1sA1 ASN 253 HD22 0.05 -0.01 0.00 -0.04 7.74 7.74 1n1sA1 ARG 254 H -0.24 0.08 0.14 -0.55 8.46 7.90 1n1sA1 ARG 254 HA -0.17 -0.00 0.56 -0.75 4.34 3.97 1n1sA1 ARG 254 HB2 -1.52 -0.07 0.05 -0.04 1.90 0.32 1n1sA1 ARG 254 HB3 -0.48 0.15 0.08 -0.04 1.80 1.50 1n1sA1 ARG 254 HG2 -0.21 -0.03 0.01 -0.04 1.67 1.40 1n1sA1 ARG 254 HG3 -0.28 -0.08 0.09 -0.04 1.67 1.36 1n1sA1 ARG 254 HD2 -0.14 -0.02 -0.00 -0.04 3.22 3.02 1n1sA1 ARG 254 HD3 -0.24 -0.06 0.03 -0.04 3.22 2.91 1n1sA1 ARG 255 H -0.10 0.67 0.32 -0.55 8.46 8.80 1n1sA1 ARG 255 HA 0.04 0.08 0.42 -0.75 4.34 4.12 1n1sA1 ARG 255 HB2 0.03 -0.07 0.09 -0.04 1.90 1.91 1n1sA1 ARG 255 HB3 0.04 0.07 -0.06 -0.04 1.80 1.81 1n1sA1 ARG 255 HG2 0.09 0.00 0.05 -0.04 1.67 1.77 1n1sA1 ARG 255 HG3 0.02 -0.05 -0.11 -0.04 1.67 1.48 1n1sA1 ARG 255 HD2 0.15 0.02 -0.17 -0.04 3.22 3.17 1n1sA1 ARG 255 HD3 0.12 -0.11 -0.22 -0.04 3.22 2.97 1n1sA1 LEU 256 H 0.10 0.22 0.17 -0.55 8.37 8.31 1n1sA1 LEU 256 HA 0.02 -0.00 0.70 -0.75 4.35 4.31 1n1sA1 LEU 256 HB2 0.18 0.01 0.10 -0.04 1.64 1.88 1n1sA1 LEU 256 HB3 -0.15 -0.05 -0.03 -0.04 1.64 1.36 1n1sA1 LEU 256 HG 0.17 0.18 -0.03 -0.04 1.64 1.91 1n1sA1 LEU 256 HD13 0.18 -0.01 -0.04 -0.04 0.93 1.02 1n1sA1 LEU 256 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 1n1sA1 VAL 257 H -0.20 0.11 0.27 -0.55 8.24 7.87 1n1sA1 VAL 257 HA -0.02 0.44 1.10 -0.75 4.13 4.90 1n1sA1 VAL 257 HB -0.12 -0.16 -0.05 -0.04 2.12 1.76 1n1sA1 VAL 257 HG13 -0.04 0.02 -0.19 -0.04 0.97 0.71 1n1sA1 VAL 257 HG23 -0.09 0.03 -0.26 -0.04 0.95 0.59 1n1sA1 TYR 258 H 0.11 0.66 0.35 -0.55 8.29 8.86 1n1sA1 TYR 258 HA -0.01 0.13 1.13 -0.75 4.56 5.06 1n1sA1 TYR 258 HB2 -0.23 -0.02 -0.04 -0.04 3.06 2.73 1n1sA1 TYR 258 HB3 0.01 0.02 -0.06 -0.04 2.98 2.90 1n1sA1 TYR 258 HD2 0.21 0.03 -0.36 -0.04 7.15 6.99 1n1sA1 TYR 258 HE2 0.16 0.04 -0.09 -0.04 6.85 6.92 1n1sA1 GLU 259 H 0.08 0.69 0.37 -0.55 8.60 9.20 1n1sA1 GLU 259 HA -0.05 0.40 1.07 -0.75 4.29 4.96 1n1sA1 GLU 259 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 1n1sA1 GLU 259 HB3 0.02 0.00 -0.00 -0.04 1.99 1.97 1n1sA1 GLU 259 HG2 0.02 0.07 -0.07 -0.04 2.34 2.32 1n1sA1 GLU 259 HG3 -0.01 -0.10 -0.23 -0.04 2.34 1.96 1n1sA1 SER 260 H -0.10 0.57 0.31 -0.55 8.46 8.70 1n1sA1 SER 260 HA -0.02 0.25 0.82 -0.75 4.49 4.79 1n1sA1 SER 260 HB2 -0.39 0.17 -0.03 -0.04 3.95 3.66 1n1sA1 SER 260 HB3 -0.27 -0.03 0.09 -0.04 3.93 3.68 1n1sA1 SER 261 H 0.02 0.25 0.14 -0.55 8.46 8.32 1n1sA1 SER 261 HA -0.00 0.24 0.87 -0.75 4.49 4.85 1n1sA1 SER 261 HB2 0.02 -0.00 0.06 -0.04 3.95 3.98 1n1sA1 SER 261 HB3 0.01 0.08 0.17 -0.04 3.93 4.15 1n1sA1 ASP 262 H 0.01 -0.01 -0.18 -0.55 8.40 7.67 1n1sA1 ASP 262 HA -0.01 0.34 0.94 -0.75 4.63 5.14 1n1sA1 ASP 262 HB2 0.02 0.07 0.18 -0.04 2.71 2.94 1n1sA1 ASP 262 HB3 0.02 0.13 -0.06 -0.04 2.70 2.75 1n1sA1 MET 263 H -0.06 0.25 -0.20 -0.55 8.47 7.92 1n1sA1 MET 263 HA -0.13 0.05 0.22 -0.75 4.52 3.91 1n1sA1 MET 263 HB2 -0.19 0.01 -0.14 -0.04 2.15 1.79 1n1sA1 MET 263 HB3 -0.24 0.15 -0.16 -0.04 2.03 1.75 1n1sA1 MET 263 HG2 -0.78 0.01 -0.05 -0.04 2.63 1.77 1n1sA1 MET 263 HG3 -1.14 0.02 0.07 -0.04 2.56 1.47 1n1sA1 MET 263 HE3 -0.13 -0.01 -0.07 -0.04 2.10 1.85 1n1sA1 GLY 264 H -0.00 -0.04 -0.33 -0.55 8.43 7.52 1n1sA1 GLY 264 HA2 0.19 0.04 0.12 -0.51 4.01 3.85 1n1sA1 GLY 264 HA3 0.26 0.16 0.39 -0.51 4.01 4.31 1n1sA1 LYS 265 H 0.10 0.42 -0.34 -0.55 8.42 8.05 1n1sA1 LYS 265 HA 0.14 -0.13 0.50 -0.75 4.32 4.08 1n1sA1 LYS 265 HB2 0.09 0.11 0.13 -0.04 1.87 2.16 1n1sA1 LYS 265 HB3 0.08 -0.07 0.12 -0.04 1.79 1.88 1n1sA1 LYS 265 HG2 0.07 0.02 -0.16 -0.04 1.46 1.35 1n1sA1 LYS 265 HG3 0.08 -0.03 0.09 -0.04 1.46 1.56 1n1sA1 LYS 265 HD2 0.06 0.02 0.02 -0.04 1.69 1.75 1n1sA1 LYS 265 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.67 1n1sA1 LYS 265 HE2 0.05 0.00 -0.02 -0.04 2.99 2.97 1n1sA1 LYS 265 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1n1sA1 THR 266 H 0.17 0.00 -0.06 -0.55 8.28 7.84 1n1sA1 THR 266 HA 0.16 0.26 0.89 -0.75 4.39 4.94 1n1sA1 THR 266 HB 0.11 0.11 0.02 -0.04 4.32 4.51 1n1sA1 THR 266 HG23 0.07 0.01 -0.14 -0.04 1.22 1.11 1n1sA1 TRP 267 H 0.28 0.27 0.15 -0.55 7.97 8.12 1n1sA1 TRP 267 HA 0.04 0.27 0.97 -0.75 4.62 5.14 1n1sA1 TRP 267 HB2 -0.10 0.06 0.04 -0.04 3.23 3.18 1n1sA1 TRP 267 HB3 -0.05 -0.01 -0.13 -0.04 3.23 3.00 1n1sA1 TRP 267 HD1 -0.02 -0.20 -0.99 -0.04 7.22 5.98 1n1sA1 TRP 267 HE1 -0.00 0.08 -0.16 -0.04 10.20 10.08 1n1sA1 TRP 267 HE3 -1.11 -0.00 -0.31 -0.04 7.59 6.13 1n1sA1 TRP 267 HZ2 0.01 -0.12 -0.34 -0.04 7.44 6.95 1n1sA1 TRP 267 HZ3 -0.27 -0.02 -0.22 -0.04 7.13 6.58 1n1sA1 TRP 267 HH2 -0.01 -0.01 -0.47 -0.04 7.19 6.66 1n1sA1 VAL 268 H 0.21 0.60 0.35 -0.55 8.24 8.84 1n1sA1 VAL 268 HA 0.19 0.18 0.88 -0.75 4.13 4.63 1n1sA1 VAL 268 HB 0.06 0.06 0.11 -0.04 2.12 2.31 1n1sA1 VAL 268 HG13 0.09 -0.00 -0.14 -0.04 0.97 0.88 1n1sA1 VAL 268 HG23 0.06 0.01 -0.01 -0.04 0.95 0.97 1n1sA1 GLU 269 H 0.09 0.16 0.17 -0.55 8.60 8.48 1n1sA1 GLU 269 HA -0.35 0.14 0.71 -0.75 4.29 4.04 1n1sA1 GLU 269 HB2 -0.16 0.02 0.14 -0.04 2.09 2.05 1n1sA1 GLU 269 HB3 -0.17 -0.01 0.15 -0.04 1.99 1.92 1n1sA1 GLU 269 HG2 -0.30 -0.06 -0.15 -0.04 2.34 1.79 1n1sA1 GLU 269 HG3 -0.56 0.07 0.13 -0.04 2.34 1.94 1n1sA1 ALA 270 H -0.23 0.85 0.38 -0.55 8.40 8.85 1n1sA1 ALA 270 HA -0.09 0.13 0.52 -0.75 4.34 4.14 1n1sA1 ALA 270 HB3 -0.09 -0.02 0.05 -0.04 1.41 1.31 1n1sA1 LEU 271 H -0.27 0.57 -0.08 -0.55 8.37 8.04 1n1sA1 LEU 271 HA -0.23 0.11 0.25 -0.75 4.35 3.72 1n1sA1 LEU 271 HB2 -1.11 -0.00 0.08 -0.04 1.64 0.57 1n1sA1 LEU 271 HB3 -0.70 0.08 0.01 -0.04 1.64 0.99 1n1sA1 LEU 271 HG -0.35 -0.04 -0.04 -0.04 1.64 1.16 1n1sA1 LEU 271 HD13 -0.46 0.01 0.02 -0.04 0.93 0.47 1n1sA1 LEU 271 HD23 -0.28 0.01 -0.06 -0.04 0.89 0.52 1n1sA1 GLY 272 H -0.08 0.01 -0.22 -0.55 8.43 7.60 1n1sA1 GLY 272 HA2 0.26 0.24 0.61 -0.51 4.01 4.60 1n1sA1 GLY 272 HA3 0.16 0.01 0.32 -0.51 4.01 3.99 1n1sA1 THR 273 H -0.05 0.19 -0.44 -0.55 8.28 7.43 1n1sA1 THR 273 HA -0.09 0.30 0.92 -0.75 4.39 4.76 1n1sA1 THR 273 HB -0.12 0.00 -0.08 -0.04 4.32 4.08 1n1sA1 THR 273 HG23 -0.09 0.01 -0.17 -0.04 1.22 0.93 1n1sA1 LEU 274 H -0.11 0.04 0.17 -0.55 8.37 7.92 1n1sA1 LEU 274 HA -0.28 0.32 0.94 -0.75 4.35 4.58 1n1sA1 LEU 274 HB2 -0.07 -0.05 -0.03 -0.04 1.64 1.45 1n1sA1 LEU 274 HB3 -0.05 -0.01 -0.02 -0.04 1.64 1.52 1n1sA1 LEU 274 HG -0.10 -0.04 -0.22 -0.04 1.64 1.23 1n1sA1 LEU 274 HD13 0.11 -0.01 -0.14 -0.04 0.93 0.85 1n1sA1 LEU 274 HD23 -0.14 0.05 -0.23 -0.04 0.89 0.53 1n1sA1 SER 275 H -0.14 0.42 0.15 -0.55 8.46 8.35 1n1sA1 SER 275 HA -0.11 0.04 0.57 -0.75 4.49 4.24 1n1sA1 SER 275 HB2 -0.21 -0.06 0.13 -0.04 3.95 3.77 1n1sA1 SER 275 HB3 -0.20 0.07 -0.17 -0.04 3.93 3.59 1n1sA1 HIS 276 H 0.06 0.59 0.32 -0.55 8.41 8.83 1n1sA1 HIS 276 HA -0.12 0.06 0.25 -0.75 4.63 4.07 1n1sA1 HIS 276 HB2 -0.13 0.10 -0.25 -0.04 3.26 2.94 1n1sA1 HIS 276 HB3 -0.13 0.02 0.13 -0.04 3.20 3.19 1n1sA1 HIS 276 HD2 -0.09 0.03 -0.34 -0.04 6.97 6.53 1n1sA1 HIS 276 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.65 1n1sA1 VAL 277 H -0.28 0.31 -0.51 -0.55 8.24 7.22 1n1sA1 VAL 277 HA -0.41 0.20 0.44 -0.75 4.13 3.60 1n1sA1 VAL 277 HB -1.16 0.02 0.07 -0.04 2.12 1.01 1n1sA1 VAL 277 HG13 -1.63 -0.05 -0.40 -0.04 0.97 -1.15 1n1sA1 VAL 277 HG23 -0.46 0.03 -0.09 -0.04 0.95 0.39 1n1sA1 TRP 278 H -0.23 0.09 -0.03 -0.55 7.97 7.25 1n1sA1 TRP 278 HA -0.38 0.19 0.75 -0.75 4.62 4.43 1n1sA1 TRP 278 HB2 -0.45 -0.03 -0.02 -0.04 3.23 2.68 1n1sA1 TRP 278 HB3 -0.38 0.08 -0.03 -0.04 3.23 2.86 1n1sA1 TRP 278 HD1 -1.20 0.04 -0.13 -0.04 7.22 5.89 1n1sA1 TRP 278 HE1 -2.77 -0.01 -0.19 -0.04 10.20 7.19 1n1sA1 TRP 278 HE3 -0.80 0.01 -0.06 -0.04 7.59 6.69 1n1sA1 TRP 278 HZ2 -0.26 -0.03 -0.19 -0.04 7.44 6.92 1n1sA1 TRP 278 HZ3 -0.61 -0.04 -0.11 -0.04 7.13 6.33 1n1sA1 TRP 278 HH2 -0.23 -0.05 -0.16 -0.04 7.19 6.70 1n1sA1 THR 279 H -0.09 0.24 0.13 -0.55 8.28 8.01 1n1sA1 THR 279 HA -0.08 0.08 0.75 -0.75 4.39 4.38 1n1sA1 THR 279 HB -0.13 0.14 -0.34 -0.04 4.32 3.95 1n1sA1 THR 279 HG23 -0.06 -0.00 -0.10 -0.04 1.22 1.02 1n1sA1 ASN 280 H -0.01 0.17 0.10 -0.55 8.53 8.25 1n1sA1 ASN 280 HA 0.18 0.19 0.69 -0.75 4.76 5.07 1n1sA1 ASN 280 HB2 0.11 0.17 -0.24 -0.04 2.88 2.88 1n1sA1 ASN 280 HB3 0.11 -0.03 0.01 -0.04 2.79 2.83 1n1sA1 ASN 280 HD21 0.01 0.31 -0.17 -0.04 7.03 7.14 1n1sA1 ASN 280 HD22 0.03 0.33 0.12 -0.04 7.74 8.18 1n1sA1 SER 281 H 0.01 0.24 -0.05 -0.55 8.46 8.11 1n1sA1 SER 281 HA 0.05 0.50 0.44 -0.75 4.49 4.73 1n1sA1 SER 281 HB2 0.02 0.09 0.13 -0.04 3.95 4.15 1n1sA1 SER 281 HB3 0.05 0.20 -0.13 -0.04 3.93 4.00 1n1sA1 PRO 282 HA -0.00 0.09 0.43 -0.51 4.44 4.45 1n1sA1 PRO 282 HB2 -0.00 0.01 0.03 -0.04 2.28 2.27 1n1sA1 PRO 282 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1n1sA1 PRO 282 HG2 0.01 0.05 0.08 -0.04 2.03 2.13 1n1sA1 PRO 282 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 1n1sA1 PRO 282 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 1n1sA1 PRO 282 HD3 0.03 0.34 0.04 -0.04 3.65 4.02 1n1sA1 THR 283 H 0.00 0.04 -0.27 -0.55 8.28 7.51 1n1sA1 THR 283 HA -0.01 0.29 0.71 -0.75 4.39 4.62 1n1sA1 THR 283 HB -0.00 0.05 0.08 -0.04 4.32 4.41 1n1sA1 THR 283 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 1n1sA1 SER 284 H -0.01 0.21 -0.39 -0.55 8.46 7.73 1n1sA1 SER 284 HA -0.01 -0.11 0.22 -0.75 4.49 3.83 1n1sA1 SER 284 HB2 -0.04 0.22 -0.17 -0.04 3.95 3.92 1n1sA1 SER 284 HB3 -0.06 -0.09 0.03 -0.04 3.93 3.77 1n1sA1 ASN 285 H 0.01 -0.02 -0.62 -0.55 8.53 7.35 1n1sA1 ASN 285 HA 0.02 0.40 0.83 -0.75 4.76 5.25 1n1sA1 ASN 285 HB2 0.02 0.00 0.15 -0.04 2.88 3.01 1n1sA1 ASN 285 HB3 0.01 0.12 -0.06 -0.04 2.79 2.82 1n1sA1 ASN 285 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 1n1sA1 ASN 285 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1n1sA1 GLN 286 H 0.03 0.07 -0.36 -0.55 8.47 7.67 1n1sA1 GLN 286 HA 0.06 0.19 0.89 -0.75 4.36 4.75 1n1sA1 GLN 286 HB2 0.05 0.16 -0.14 -0.04 2.15 2.18 1n1sA1 GLN 286 HB3 0.06 -0.11 0.17 -0.04 2.02 2.10 1n1sA1 GLN 286 HG2 0.03 -0.16 -0.25 -0.04 2.40 1.97 1n1sA1 GLN 286 HG3 0.02 0.08 -0.03 -0.04 2.39 2.43 1n1sA1 GLN 286 HE21 0.02 0.03 -0.04 -0.04 6.97 6.94 1n1sA1 GLN 286 HE22 0.02 -0.04 -0.20 -0.04 7.69 7.43 1n1sA1 GLN 287 H 0.10 0.02 0.16 -0.55 8.47 8.20 1n1sA1 GLN 287 HA 0.10 -0.05 0.50 -0.75 4.36 4.16 1n1sA1 GLN 287 HB2 0.15 -0.06 0.10 -0.04 2.15 2.31 1n1sA1 GLN 287 HB3 0.16 0.04 0.01 -0.04 2.02 2.19 1n1sA1 GLN 287 HG2 0.16 0.38 -0.16 -0.04 2.40 2.74 1n1sA1 GLN 287 HG3 0.14 -0.07 0.02 -0.04 2.39 2.44 1n1sA1 GLN 287 HE21 0.20 -0.06 -0.03 -0.04 6.97 7.04 1n1sA1 GLN 287 HE22 0.19 0.07 -0.03 -0.04 7.69 7.87 1n1sA1 ASP 288 H 0.11 -0.04 0.14 -0.55 8.40 8.06 1n1sA1 ASP 288 HA 0.15 0.23 0.67 -0.75 4.63 4.93 1n1sA1 ASP 288 HB2 0.11 0.20 -0.17 -0.04 2.71 2.80 1n1sA1 ASP 288 HB3 0.11 -0.10 -0.18 -0.04 2.70 2.49 1n1sA1 CYS 289 H 0.09 0.31 0.14 -0.55 8.50 8.49 1n1sA1 CYS 289 HA -0.04 0.05 0.76 -0.75 4.58 4.60 1n1sA1 CYS 289 HB2 -0.07 0.02 -0.25 -0.04 2.97 2.63 1n1sA1 CYS 289 HB3 -0.53 0.08 -0.02 -0.04 2.97 2.46 1n1sA1 GLN 290 H -0.67 0.01 0.12 -0.55 8.47 7.40 1n1sA1 GLN 290 HA -0.25 0.16 0.59 -0.75 4.36 4.10 1n1sA1 GLN 290 HB2 -0.95 -0.03 0.15 -0.04 2.15 1.29 1n1sA1 GLN 290 HB3 -1.62 -0.16 0.14 -0.04 2.02 0.34 1n1sA1 GLN 290 HG2 -0.19 0.19 0.12 -0.04 2.40 2.48 1n1sA1 GLN 290 HG3 -0.20 -0.03 0.01 -0.04 2.39 2.12 1n1sA1 GLN 290 HE21 -0.01 0.28 -0.02 -0.04 6.97 7.19 1n1sA1 GLN 290 HE22 -0.01 0.17 -0.10 -0.04 7.69 7.70 1n1sA1 SER 291 H -0.14 0.34 0.27 -0.55 8.46 8.39 1n1sA1 SER 291 HA -0.30 0.17 0.92 -0.75 4.49 4.52 1n1sA1 SER 291 HB2 -0.06 -0.05 0.05 -0.04 3.95 3.84 1n1sA1 SER 291 HB3 -0.74 0.03 0.07 -0.04 3.93 3.25 1n1sA1 SER 292 H -0.17 0.08 0.24 -0.55 8.46 8.05 1n1sA1 SER 292 HA 0.06 0.23 1.00 -0.75 4.49 5.02 1n1sA1 SER 292 HB2 0.08 -0.03 0.22 -0.04 3.95 4.18 1n1sA1 SER 292 HB3 0.03 0.25 0.15 -0.04 3.93 4.32 1n1sA1 PHE 293 H 0.20 0.27 0.13 -0.55 8.34 8.39 1n1sA1 PHE 293 HA 0.13 0.33 0.89 -0.75 4.62 5.21 1n1sA1 PHE 293 HB2 0.16 0.06 -0.28 -0.04 3.15 3.05 1n1sA1 PHE 293 HB3 0.10 -0.01 0.06 -0.04 3.06 3.16 1n1sA1 PHE 293 HD2 0.13 0.10 -0.12 -0.04 7.28 7.34 1n1sA1 PHE 293 HE2 -0.00 -0.02 -0.20 -0.04 7.38 7.12 1n1sA1 PHE 293 HZ -0.04 -0.06 -0.17 -0.04 7.32 7.02 1n1sA1 VAL 294 H 0.05 0.56 0.33 -0.55 8.24 8.63 1n1sA1 VAL 294 HA -0.02 0.22 1.10 -0.75 4.13 4.67 1n1sA1 VAL 294 HB 0.08 0.07 0.10 -0.04 2.12 2.32 1n1sA1 VAL 294 HG13 0.10 0.02 -0.04 -0.04 0.97 1.01 1n1sA1 VAL 294 HG23 0.10 -0.00 -0.04 -0.04 0.95 0.96 1n1sA1 ALA 295 H 0.01 0.16 0.29 -0.55 8.40 8.32 1n1sA1 ALA 295 HA 0.09 0.25 1.03 -0.75 4.34 4.96 1n1sA1 ALA 295 HB3 0.12 -0.01 0.18 -0.04 1.41 1.66 1n1sA1 VAL 296 H 0.14 0.71 0.47 -0.55 8.24 9.01 1n1sA1 VAL 296 HA 0.14 0.15 0.76 -0.75 4.13 4.43 1n1sA1 VAL 296 HB 0.17 -0.04 0.06 -0.04 2.12 2.27 1n1sA1 VAL 296 HG13 0.14 0.00 -0.23 -0.04 0.97 0.84 1n1sA1 VAL 296 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.68 1n1sA1 THR 297 H 0.20 0.20 0.13 -0.55 8.28 8.26 1n1sA1 THR 297 HA 0.10 0.33 0.91 -0.75 4.39 4.98 1n1sA1 THR 297 HB 0.12 -0.04 0.10 -0.04 4.32 4.46 1n1sA1 THR 297 HG23 0.07 -0.03 -0.40 -0.04 1.22 0.82 1n1sA1 ILE 298 H 0.07 0.81 0.18 -0.55 8.25 8.76 1n1sA1 ILE 298 HA 0.07 0.11 0.89 -0.75 4.18 4.49 1n1sA1 ILE 298 HB -0.04 0.08 0.02 -0.04 1.89 1.91 1n1sA1 ILE 298 HG12 -0.57 0.01 -0.17 -0.04 1.49 0.73 1n1sA1 ILE 298 HG13 -0.19 -0.10 -0.49 -0.04 1.21 0.39 1n1sA1 ILE 298 HG23 -0.09 0.01 -0.17 -0.04 0.93 0.64 1n1sA1 ILE 298 HD13 -0.21 0.01 -0.16 -0.04 0.88 0.47 1n1sA1 GLU 299 H 0.07 0.17 0.11 -0.55 8.60 8.40 1n1sA1 GLU 299 HA 0.04 0.04 0.32 -0.75 4.29 3.93 1n1sA1 GLU 299 HB2 0.00 0.15 -0.25 -0.04 2.09 1.95 1n1sA1 GLU 299 HB3 0.02 0.05 0.19 -0.04 1.99 2.20 1n1sA1 GLU 299 HG2 -0.01 -0.09 -0.03 -0.04 2.34 2.17 1n1sA1 GLU 299 HG3 -0.04 0.13 0.01 -0.04 2.34 2.40 1n1sA1 GLY 300 H 0.06 0.01 -0.47 -0.55 8.43 7.49 1n1sA1 GLY 300 HA2 0.05 -0.04 0.17 -0.51 4.01 3.68 1n1sA1 GLY 300 HA3 0.04 0.12 0.37 -0.51 4.01 4.04 1n1sA1 LYS 301 H 0.07 0.58 -0.45 -0.55 8.42 8.07 1n1sA1 LYS 301 HA 0.08 0.16 0.98 -0.75 4.32 4.78 1n1sA1 LYS 301 HB2 0.12 0.04 -0.06 -0.04 1.87 1.94 1n1sA1 LYS 301 HB3 0.13 0.04 0.05 -0.04 1.79 1.98 1n1sA1 LYS 301 HG2 0.26 0.13 -0.24 -0.04 1.46 1.57 1n1sA1 LYS 301 HG3 0.17 -0.05 0.07 -0.04 1.46 1.61 1n1sA1 LYS 301 HD2 0.24 0.00 -0.02 -0.04 1.69 1.87 1n1sA1 LYS 301 HD3 0.34 -0.02 -0.02 -0.04 1.68 1.94 1n1sA1 LYS 301 HE2 0.53 -0.04 -0.02 -0.04 2.99 3.42 1n1sA1 LYS 301 HE3 0.45 0.02 0.01 -0.04 2.99 3.42 1n1sA1 ARG 302 H 0.06 0.14 0.18 -0.55 8.46 8.29 1n1sA1 ARG 302 HA 0.13 0.18 0.79 -0.75 4.34 4.68 1n1sA1 ARG 302 HB2 -0.08 -0.03 0.15 -0.04 1.90 1.89 1n1sA1 ARG 302 HB3 -0.20 -0.01 0.14 -0.04 1.80 1.68 1n1sA1 ARG 302 HG2 -0.25 -0.09 0.03 -0.04 1.67 1.31 1n1sA1 ARG 302 HG3 0.23 0.12 0.05 -0.04 1.67 2.02 1n1sA1 ARG 302 HD2 0.07 0.09 -0.19 -0.04 3.22 3.15 1n1sA1 ARG 302 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.07 1n1sA1 VAL 303 H 0.25 0.67 0.51 -0.55 8.24 9.12 1n1sA1 VAL 303 HA 0.47 0.17 0.82 -0.75 4.13 4.83 1n1sA1 VAL 303 HB 0.29 0.02 0.04 -0.04 2.12 2.42 1n1sA1 VAL 303 HG13 0.35 -0.00 -0.32 -0.04 0.97 0.96 1n1sA1 VAL 303 HG23 0.11 -0.02 -0.18 -0.04 0.95 0.82 1n1sA1 MET 304 H 0.11 0.75 0.43 -0.55 8.47 9.21 1n1sA1 MET 304 HA 0.04 0.20 1.01 -0.75 4.52 5.02 1n1sA1 MET 304 HB2 -0.02 -0.05 0.09 -0.04 2.15 2.12 1n1sA1 MET 304 HB3 -0.20 0.05 -0.08 -0.04 2.03 1.75 1n1sA1 MET 304 HG2 -0.13 0.01 -0.16 -0.04 2.63 2.30 1n1sA1 MET 304 HG3 -0.49 -0.03 -0.18 -0.04 2.56 1.83 1n1sA1 MET 304 HE3 -1.31 0.00 -0.20 -0.04 2.10 0.56 1n1sA1 LEU 305 H 0.07 0.76 0.41 -0.55 8.37 9.07 1n1sA1 LEU 305 HA 0.23 0.34 1.09 -0.75 4.35 5.26 1n1sA1 LEU 305 HB2 0.11 -0.06 0.09 -0.04 1.64 1.74 1n1sA1 LEU 305 HB3 0.13 -0.00 0.01 -0.04 1.64 1.73 1n1sA1 LEU 305 HG 0.08 0.01 -0.14 -0.04 1.64 1.55 1n1sA1 LEU 305 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.76 1n1sA1 LEU 305 HD23 0.10 0.03 -0.16 -0.04 0.89 0.82 1n1sA1 PHE 306 H 0.34 0.59 0.35 -0.55 8.34 9.06 1n1sA1 PHE 306 HA 0.10 0.40 1.02 -0.75 4.62 5.40 1n1sA1 PHE 306 HB2 -0.05 -0.03 -0.20 -0.04 3.15 2.83 1n1sA1 PHE 306 HB3 -0.19 -0.07 0.02 -0.04 3.06 2.78 1n1sA1 PHE 306 HD2 -0.78 -0.04 -0.13 -0.04 7.28 6.28 1n1sA1 PHE 306 HE2 -0.99 -0.00 -0.18 -0.04 7.38 6.17 1n1sA1 PHE 306 HZ -0.35 0.01 -0.16 -0.04 7.32 6.78 1n1sA1 THR 307 H -0.46 0.47 0.32 -0.55 8.28 8.06 1n1sA1 THR 307 HA -0.01 0.40 1.26 -0.75 4.39 5.28 1n1sA1 THR 307 HB -0.10 0.03 -0.02 -0.04 4.32 4.19 1n1sA1 THR 307 HG23 -0.00 -0.02 -0.18 -0.04 1.22 0.97 1n1sA1 HIS 308 H 0.17 0.50 0.30 -0.55 8.41 8.83 1n1sA1 HIS 308 HA -0.15 0.18 0.59 -0.75 4.63 4.50 1n1sA1 HIS 308 HB2 -0.60 0.04 -0.30 -0.04 3.26 2.36 1n1sA1 HIS 308 HB3 0.15 -0.08 -0.11 -0.04 3.20 3.12 1n1sA1 HIS 308 HD2 -0.02 -0.04 -0.09 -0.04 6.97 6.78 1n1sA1 HIS 308 HE1 0.06 -0.05 0.05 -0.04 7.75 7.76 1n1sA1 PRO 309 HA 0.14 0.08 0.46 -0.51 4.44 4.61 1n1sA1 PRO 309 HB2 0.09 -0.04 -0.17 -0.04 2.28 2.12 1n1sA1 PRO 309 HB3 0.05 0.11 -0.29 -0.04 2.02 1.85 1n1sA1 PRO 309 HG2 -0.07 0.00 0.02 -0.04 2.03 1.94 1n1sA1 PRO 309 HG3 -0.04 0.02 0.08 -0.04 2.03 2.04 1n1sA1 PRO 309 HD2 -0.81 0.14 0.15 -0.04 3.68 3.12 1n1sA1 PRO 309 HD3 -0.32 0.21 0.17 -0.04 3.65 3.67 1n1sA1 LEU 310 H 0.17 0.55 0.30 -0.55 8.37 8.84 1n1sA1 LEU 310 HA 0.19 0.15 0.50 -0.75 4.35 4.44 1n1sA1 LEU 310 HB2 0.09 -0.09 0.07 -0.04 1.64 1.67 1n1sA1 LEU 310 HB3 0.07 -0.06 -0.01 -0.04 1.64 1.59 1n1sA1 LEU 310 HG 0.08 0.18 0.09 -0.04 1.64 1.94 1n1sA1 LEU 310 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 1n1sA1 LEU 310 HD23 0.08 0.01 -0.08 -0.04 0.89 0.85 1n1sA1 ASN 311 H 0.09 0.48 -0.08 -0.55 8.53 8.48 1n1sA1 ASN 311 HA 0.03 -0.28 0.34 -0.75 4.76 4.10 1n1sA1 ASN 311 HB2 0.11 0.08 -0.25 -0.04 2.88 2.78 1n1sA1 ASN 311 HB3 0.09 0.39 0.10 -0.04 2.79 3.33 1n1sA1 ASN 311 HD21 0.05 0.05 -0.06 -0.04 7.03 7.03 1n1sA1 ASN 311 HD22 0.09 0.45 0.10 -0.04 7.74 8.34 1n1sA1 LEU 312 H 0.03 0.11 -0.14 -0.55 8.37 7.83 1n1sA1 LEU 312 HA 0.01 0.15 0.45 -0.75 4.35 4.21 1n1sA1 LEU 312 HB2 0.00 -0.03 -0.02 -0.04 1.64 1.55 1n1sA1 LEU 312 HB3 0.00 0.04 0.06 -0.04 1.64 1.70 1n1sA1 LEU 312 HG 0.03 -0.06 -0.06 -0.04 1.64 1.51 1n1sA1 LEU 312 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1n1sA1 LEU 312 HD23 0.02 0.04 -0.09 -0.04 0.89 0.82 1n1sA1 LYS 313 H -0.03 -0.09 -0.26 -0.55 8.42 7.49 1n1sA1 LYS 313 HA -0.05 0.16 0.57 -0.75 4.32 4.24 1n1sA1 LYS 313 HB2 -0.11 -0.11 -0.00 -0.04 1.87 1.61 1n1sA1 LYS 313 HB3 -0.13 0.04 0.04 -0.04 1.79 1.70 1n1sA1 LYS 313 HG2 -0.05 0.06 -0.01 -0.04 1.46 1.42 1n1sA1 LYS 313 HG3 -0.04 -0.10 -0.01 -0.04 1.46 1.27 1n1sA1 LYS 313 HD2 -0.09 -0.06 -0.03 -0.04 1.69 1.46 1n1sA1 LYS 313 HD3 -0.09 0.01 0.01 -0.04 1.68 1.57 1n1sA1 LYS 313 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.91 1n1sA1 LYS 313 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 1n1sA1 GLY 314 H -0.04 0.05 -0.32 -0.55 8.43 7.58 1n1sA1 GLY 314 HA2 -0.01 0.16 0.32 -0.51 4.01 3.96 1n1sA1 GLY 314 HA3 -0.04 0.13 0.45 -0.51 4.01 4.05 1n1sA1 ARG 315 H 0.02 0.09 0.17 -0.55 8.46 8.19 1n1sA1 ARG 315 HA 0.13 -0.03 0.41 -0.75 4.34 4.10 1n1sA1 ARG 315 HB2 -0.31 0.14 -0.07 -0.04 1.90 1.62 1n1sA1 ARG 315 HB3 0.35 -0.07 0.24 -0.04 1.80 2.27 1n1sA1 ARG 315 HG2 0.14 0.01 0.10 -0.04 1.67 1.88 1n1sA1 ARG 315 HG3 0.01 0.00 -0.02 -0.04 1.67 1.63 1n1sA1 ARG 315 HD2 0.35 -0.01 0.02 -0.04 3.22 3.54 1n1sA1 ARG 315 HD3 0.11 0.03 0.01 -0.04 3.22 3.33 1n1sA1 TRP 316 H 0.14 0.11 0.18 -0.55 7.97 7.86 1n1sA1 TRP 316 HA 0.09 0.23 0.50 -0.75 4.62 4.69 1n1sA1 TRP 316 HB2 0.11 0.03 0.10 -0.04 3.23 3.44 1n1sA1 TRP 316 HB3 0.09 -0.04 0.06 -0.04 3.23 3.29 1n1sA1 TRP 316 HD1 0.13 0.03 -0.14 -0.04 7.22 7.20 1n1sA1 TRP 316 HE1 0.04 -0.05 -0.10 -0.04 10.20 10.05 1n1sA1 TRP 316 HE3 0.06 -0.07 0.09 -0.04 7.59 7.64 1n1sA1 TRP 316 HZ2 0.04 -0.01 -0.04 -0.04 7.44 7.39 1n1sA1 TRP 316 HZ3 0.05 0.01 0.01 -0.04 7.13 7.16 1n1sA1 TRP 316 HH2 0.05 0.02 -0.01 -0.04 7.19 7.20 1n1sA1 MET 317 H -0.41 0.44 -0.27 -0.55 8.47 7.70 1n1sA1 MET 317 HA -0.31 0.04 0.28 -0.75 4.52 3.78 1n1sA1 MET 317 HB2 -0.18 -0.15 -0.01 -0.04 2.15 1.77 1n1sA1 MET 317 HB3 -0.20 -0.03 -0.00 -0.04 2.03 1.75 1n1sA1 MET 317 HG2 -0.62 0.25 0.02 -0.04 2.63 2.24 1n1sA1 MET 317 HG3 -0.34 0.01 -0.08 -0.04 2.56 2.11 1n1sA1 MET 317 HE3 -0.19 -0.01 0.00 -0.04 2.10 1.86 1n1sA1 ARG 318 H -0.03 0.15 -0.18 -0.55 8.46 7.85 1n1sA1 ARG 318 HA 0.04 0.05 0.24 -0.75 4.34 3.91 1n1sA1 ARG 318 HB2 0.11 0.24 -0.51 -0.04 1.90 1.70 1n1sA1 ARG 318 HB3 0.06 -0.06 0.02 -0.04 1.80 1.78 1n1sA1 ARG 318 HG2 0.06 0.07 -0.14 -0.04 1.67 1.62 1n1sA1 ARG 318 HG3 0.10 -0.02 -0.34 -0.04 1.67 1.36 1n1sA1 ARG 318 HD2 0.25 0.24 -0.14 -0.04 3.22 3.53 1n1sA1 ARG 318 HD3 0.19 -0.15 -0.07 -0.04 3.22 3.14 1n1sA1 ASP 319 H -0.01 -0.08 -0.11 -0.55 8.40 7.66 1n1sA1 ASP 319 HA 0.01 0.27 0.67 -0.75 4.63 4.83 1n1sA1 ASP 319 HB2 0.00 0.11 -0.02 -0.04 2.71 2.76 1n1sA1 ASP 319 HB3 -0.02 0.11 -0.07 -0.04 2.70 2.68 1n1sA1 ARG 320 H 0.01 0.36 0.13 -0.55 8.46 8.41 1n1sA1 ARG 320 HA 0.01 0.10 0.34 -0.75 4.34 4.04 1n1sA1 ARG 320 HB2 0.09 -0.08 -0.18 -0.04 1.90 1.69 1n1sA1 ARG 320 HB3 0.15 0.09 0.07 -0.04 1.80 2.07 1n1sA1 ARG 320 HG2 0.03 0.22 0.02 -0.04 1.67 1.89 1n1sA1 ARG 320 HG3 0.02 -0.10 -0.10 -0.04 1.67 1.45 1n1sA1 ARG 320 HD2 0.04 -0.14 -0.08 -0.04 3.22 2.99 1n1sA1 ARG 320 HD3 0.06 0.06 -0.03 -0.04 3.22 3.27 1n1sA1 LEU 321 H -0.05 0.05 0.08 -0.55 8.37 7.90 1n1sA1 LEU 321 HA 0.02 0.14 0.40 -0.75 4.35 4.15 1n1sA1 LEU 321 HB2 -0.17 0.04 0.08 -0.04 1.64 1.55 1n1sA1 LEU 321 HB3 -0.26 -0.19 0.11 -0.04 1.64 1.27 1n1sA1 LEU 321 HG -0.16 0.03 -0.30 -0.04 1.64 1.17 1n1sA1 LEU 321 HD13 -0.09 0.02 -0.20 -0.04 0.93 0.62 1n1sA1 LEU 321 HD23 -0.51 -0.01 -0.14 -0.04 0.89 0.20 1n1sA1 HIS 322 H 0.13 0.69 0.31 -0.55 8.41 8.99 1n1sA1 HIS 322 HA -0.28 0.21 1.12 -0.75 4.63 4.92 1n1sA1 HIS 322 HB2 -0.51 0.12 0.10 -0.04 3.26 2.93 1n1sA1 HIS 322 HB3 -1.54 -0.00 -0.08 -0.04 3.20 1.53 1n1sA1 HIS 322 HD2 -0.08 0.13 -0.28 -0.04 6.97 6.69 1n1sA1 HIS 322 HE1 -0.17 0.04 -0.11 -0.04 7.75 7.46 1n1sA1 LEU 323 H -0.36 0.59 0.30 -0.55 8.37 8.35 1n1sA1 LEU 323 HA 0.04 0.25 1.01 -0.75 4.35 4.90 1n1sA1 LEU 323 HB2 -0.05 -0.04 -0.07 -0.04 1.64 1.43 1n1sA1 LEU 323 HB3 -0.11 0.02 0.08 -0.04 1.64 1.59 1n1sA1 LEU 323 HG 0.07 -0.00 -0.33 -0.04 1.64 1.34 1n1sA1 LEU 323 HD13 0.09 0.01 -0.06 -0.04 0.93 0.93 1n1sA1 LEU 323 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.69 1n1sA1 TRP 324 H 0.48 0.76 0.41 -0.55 7.97 9.08 1n1sA1 TRP 324 HA 0.23 0.16 1.20 -0.75 4.62 5.46 1n1sA1 TRP 324 HB2 0.38 0.00 0.05 -0.04 3.23 3.62 1n1sA1 TRP 324 HB3 0.50 0.01 -0.06 -0.04 3.23 3.63 1n1sA1 TRP 324 HD1 0.28 0.02 -0.45 -0.04 7.22 7.03 1n1sA1 TRP 324 HE1 0.15 0.03 -0.12 -0.04 10.20 10.22 1n1sA1 TRP 324 HE3 0.13 0.15 -0.21 -0.04 7.59 7.62 1n1sA1 TRP 324 HZ2 0.05 -0.00 -0.10 -0.04 7.44 7.34 1n1sA1 TRP 324 HZ3 0.07 0.05 -0.05 -0.04 7.13 7.16 1n1sA1 TRP 324 HH2 0.09 0.06 -0.15 -0.04 7.19 7.15 1n1sA1 MET 325 H 0.55 0.70 0.37 -0.55 8.47 9.54 1n1sA1 MET 325 HA 0.33 0.33 1.11 -0.75 4.52 5.55 1n1sA1 MET 325 HB2 0.21 -0.04 -0.09 -0.04 2.15 2.20 1n1sA1 MET 325 HB3 0.34 -0.01 0.11 -0.04 2.03 2.43 1n1sA1 MET 325 HG2 0.33 -0.02 -0.29 -0.04 2.63 2.61 1n1sA1 MET 325 HG3 0.19 0.02 -0.06 -0.04 2.56 2.68 1n1sA1 MET 325 HE3 -0.51 0.03 -0.05 -0.04 2.10 1.53 1n1sA1 THR 326 H 0.30 0.64 0.39 -0.55 8.28 9.06 1n1sA1 THR 326 HA 0.39 0.30 1.05 -0.75 4.39 5.37 1n1sA1 THR 326 HB 0.31 0.02 -0.08 -0.04 4.32 4.53 1n1sA1 THR 326 HG23 0.17 0.01 -0.07 -0.04 1.22 1.29 1n1sA1 ASP 327 H -0.09 0.34 0.24 -0.55 8.40 8.34 1n1sA1 ASP 327 HA 0.10 0.21 0.97 -0.75 4.63 5.15 1n1sA1 ASP 327 HB2 0.30 0.08 0.26 -0.04 2.71 3.30 1n1sA1 ASP 327 HB3 0.36 0.05 0.09 -0.04 2.70 3.16 1n1sA1 ASN 328 H -0.24 0.11 -0.25 -0.55 8.53 7.60 1n1sA1 ASN 328 HA -0.29 0.03 0.17 -0.75 4.76 3.91 1n1sA1 ASN 328 HB2 -1.05 -0.06 -0.39 -0.04 2.88 1.34 1n1sA1 ASN 328 HB3 -0.04 0.14 0.17 -0.04 2.79 3.02 1n1sA1 ASN 328 HD21 -0.04 -0.05 -0.05 -0.04 7.03 6.85 1n1sA1 ASN 328 HD22 0.13 0.03 -0.03 -0.04 7.74 7.83 1n1sA1 GLN 329 H -0.21 -0.12 -0.39 -0.55 8.47 7.20 1n1sA1 GLN 329 HA -0.26 0.20 0.74 -0.75 4.36 4.29 1n1sA1 GLN 329 HB2 -0.33 -0.11 0.08 -0.04 2.15 1.75 1n1sA1 GLN 329 HB3 -0.32 0.09 -0.17 -0.04 2.02 1.59 1n1sA1 GLN 329 HG2 -0.15 0.00 -0.07 -0.04 2.40 2.14 1n1sA1 GLN 329 HG3 -0.09 0.05 -0.51 -0.04 2.39 1.80 1n1sA1 GLN 329 HE21 -0.11 0.02 0.05 -0.04 6.97 6.89 1n1sA1 GLN 329 HE22 -0.25 -0.03 0.03 -0.04 7.69 7.40 1n1sA1 ARG 330 H -0.48 0.02 0.15 -0.55 8.46 7.60 1n1sA1 ARG 330 HA -0.12 0.24 0.74 -0.75 4.34 4.45 1n1sA1 ARG 330 HB2 -1.30 -0.11 0.09 -0.04 1.90 0.54 1n1sA1 ARG 330 HB3 -0.14 0.05 0.05 -0.04 1.80 1.72 1n1sA1 ARG 330 HG2 -0.53 0.01 0.08 -0.04 1.67 1.19 1n1sA1 ARG 330 HG3 -0.49 0.14 0.09 -0.04 1.67 1.37 1n1sA1 ARG 330 HD2 -0.83 -0.22 0.13 -0.04 3.22 2.25 1n1sA1 ARG 330 HD3 -1.61 -0.01 0.06 -0.04 3.22 1.62 1n1sA1 ILE 331 H 0.15 0.26 0.13 -0.55 8.25 8.24 1n1sA1 ILE 331 HA 0.32 0.14 0.93 -0.75 4.18 4.82 1n1sA1 ILE 331 HB 0.04 0.00 0.10 -0.04 1.89 1.99 1n1sA1 ILE 331 HG12 0.00 -0.08 -0.22 -0.04 1.49 1.15 1n1sA1 ILE 331 HG13 -0.03 0.02 -0.55 -0.04 1.21 0.60 1n1sA1 ILE 331 HG23 0.17 -0.01 -0.23 -0.04 0.93 0.82 1n1sA1 ILE 331 HD13 -0.36 0.04 -0.06 -0.04 0.88 0.45 1n1sA1 PHE 332 H 0.68 0.74 0.29 -0.55 8.34 9.49 1n1sA1 PHE 332 HA 0.34 0.19 0.89 -0.75 4.62 5.28 1n1sA1 PHE 332 HB2 0.55 0.01 -0.03 -0.04 3.15 3.64 1n1sA1 PHE 332 HB3 0.30 -0.06 0.14 -0.04 3.06 3.40 1n1sA1 PHE 332 HD2 0.15 -0.05 -0.17 -0.04 7.28 7.18 1n1sA1 PHE 332 HE2 0.04 0.04 -0.01 -0.04 7.38 7.40 1n1sA1 PHE 332 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.26 1n1sA1 ASP 333 H -0.33 0.27 0.18 -0.55 8.40 7.97 1n1sA1 ASP 333 HA -0.46 0.07 0.80 -0.75 4.63 4.28 1n1sA1 ASP 333 HB2 0.06 0.02 0.09 -0.04 2.71 2.83 1n1sA1 ASP 333 HB3 -0.25 0.05 0.22 -0.04 2.70 2.68 1n1sA1 VAL 334 H -0.13 0.41 0.36 -0.55 8.24 8.32 1n1sA1 VAL 334 HA 0.15 0.03 0.40 -0.75 4.13 3.95 1n1sA1 VAL 334 HB -0.03 0.05 0.05 -0.04 2.12 2.14 1n1sA1 VAL 334 HG13 0.05 -0.03 -0.05 -0.04 0.97 0.90 1n1sA1 VAL 334 HG23 0.24 -0.02 -0.11 -0.04 0.95 1.02 1n1sA1 GLY 335 H -0.32 0.13 -0.00 -0.55 8.43 7.69 1n1sA1 GLY 335 HA2 -0.24 0.01 0.20 -0.51 4.01 3.48 1n1sA1 GLY 335 HA3 -0.20 0.39 0.89 -0.51 4.01 4.58 1n1sA1 GLN 336 H -0.41 0.65 0.21 -0.55 8.47 8.37 1n1sA1 GLN 336 HA -0.86 0.14 0.75 -0.75 4.36 3.64 1n1sA1 GLN 336 HB2 -0.48 -0.02 -0.05 -0.04 2.15 1.55 1n1sA1 GLN 336 HB3 -0.24 -0.04 -0.44 -0.04 2.02 1.26 1n1sA1 GLN 336 HG2 -0.16 0.03 -0.25 -0.04 2.40 1.97 1n1sA1 GLN 336 HG3 -0.18 -0.07 -0.18 -0.04 2.39 1.92 1n1sA1 GLN 336 HE21 -0.02 0.21 0.01 -0.04 6.97 7.12 1n1sA1 GLN 336 HE22 -0.05 0.17 -0.38 -0.04 7.69 7.38 1n1sA1 ILE 337 H -0.26 0.62 0.26 -0.55 8.25 8.32 1n1sA1 ILE 337 HA -0.11 0.16 0.84 -0.75 4.18 4.31 1n1sA1 ILE 337 HB -0.05 -0.08 -0.03 -0.04 1.89 1.69 1n1sA1 ILE 337 HG12 -0.18 0.09 -0.26 -0.04 1.49 1.11 1n1sA1 ILE 337 HG13 -0.22 -0.02 -0.30 -0.04 1.21 0.63 1n1sA1 ILE 337 HG23 -0.11 0.02 -0.26 -0.04 0.93 0.53 1n1sA1 ILE 337 HD13 -0.05 -0.02 -0.20 -0.04 0.88 0.57 1n1sA1 SER 338 H -0.16 0.15 0.10 -0.55 8.46 8.01 1n1sA1 SER 338 HA 0.06 0.15 0.67 -0.75 4.49 4.62 1n1sA1 SER 338 HB2 0.02 0.03 0.08 -0.04 3.95 4.05 1n1sA1 SER 338 HB3 -0.16 0.04 0.11 -0.04 3.93 3.88 1n1sA1 ILE 339 H 0.04 0.16 0.08 -0.55 8.25 7.97 1n1sA1 ILE 339 HA -0.01 0.11 0.89 -0.75 4.18 4.42 1n1sA1 ILE 339 HB 0.02 -0.02 0.10 -0.04 1.89 1.95 1n1sA1 ILE 339 HG12 0.00 0.07 -0.13 -0.04 1.49 1.39 1n1sA1 ILE 339 HG13 0.03 -0.04 -0.20 -0.04 1.21 0.96 1n1sA1 ILE 339 HG23 -0.00 0.00 -0.13 -0.04 0.93 0.76 1n1sA1 ILE 339 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 1n1sA1 GLY 340 H -0.02 0.18 0.18 -0.55 8.43 8.22 1n1sA1 GLY 340 HA2 -0.01 0.11 0.36 -0.51 4.01 3.96 1n1sA1 GLY 340 HA3 -0.01 -0.02 0.39 -0.51 4.01 3.87 1n1sA1 ASP 341 H -0.01 0.12 0.18 -0.55 8.40 8.15 1n1sA1 ASP 341 HA -0.00 0.18 0.76 -0.75 4.63 4.82 1n1sA1 ASP 341 HB2 -0.01 -0.01 0.16 -0.04 2.71 2.80 1n1sA1 ASP 341 HB3 -0.01 0.00 0.05 -0.04 2.70 2.71 1n1sA1 GLU 342 H 0.00 0.40 -0.21 -0.55 8.60 8.25 1n1sA1 GLU 342 HA -0.01 0.02 0.44 -0.75 4.29 3.99 1n1sA1 GLU 342 HB2 0.01 0.03 0.13 -0.04 2.09 2.21 1n1sA1 GLU 342 HB3 0.01 0.02 0.15 -0.04 1.99 2.12 1n1sA1 GLU 342 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 1n1sA1 GLU 342 HG3 0.04 0.07 -0.39 -0.04 2.34 2.03 1n1sA1 ASN 343 H -0.02 0.15 0.27 -0.55 8.53 8.38 1n1sA1 ASN 343 HA -0.01 -0.03 0.50 -0.75 4.76 4.47 1n1sA1 ASN 343 HB2 -0.04 0.16 0.34 -0.04 2.88 3.30 1n1sA1 ASN 343 HB3 -0.01 0.30 0.12 -0.04 2.79 3.16 1n1sA1 ASN 343 HD21 -0.10 -0.06 0.05 -0.04 7.03 6.87 1n1sA1 ASN 343 HD22 -0.06 -0.01 0.06 -0.04 7.74 7.69 1n1sA1 SER 344 H 0.04 0.49 -0.02 -0.55 8.46 8.42 1n1sA1 SER 344 HA 0.13 0.22 0.91 -0.75 4.49 5.00 1n1sA1 SER 344 HB2 0.05 0.11 0.18 -0.04 3.95 4.24 1n1sA1 SER 344 HB3 0.02 -0.17 0.04 -0.04 3.93 3.78 1n1sA1 GLY 345 H 0.07 0.18 0.17 -0.55 8.43 8.31 1n1sA1 GLY 345 HA2 0.16 0.05 0.29 -0.51 4.01 4.00 1n1sA1 GLY 345 HA3 0.24 0.07 0.80 -0.51 4.01 4.61 1n1sA1 TYR 346 H 0.40 0.06 0.18 -0.55 8.29 8.38 1n1sA1 TYR 346 HA -0.03 0.20 0.46 -0.75 4.56 4.44 1n1sA1 TYR 346 HB2 -0.00 -0.14 0.18 -0.04 3.06 3.05 1n1sA1 TYR 346 HB3 -0.01 0.13 0.07 -0.04 2.98 3.13 1n1sA1 TYR 346 HD2 -0.01 -0.01 0.07 -0.04 7.15 7.16 1n1sA1 TYR 346 HE2 -0.01 0.06 0.04 -0.04 6.85 6.90 1n1sA1 SER 347 H 0.03 0.27 0.19 -0.55 8.46 8.41 1n1sA1 SER 347 HA 0.14 0.20 1.05 -0.75 4.49 5.13 1n1sA1 SER 347 HB2 0.04 -0.05 -0.01 -0.04 3.95 3.89 1n1sA1 SER 347 HB3 0.01 0.07 -0.25 -0.04 3.93 3.72 1n1sA1 SER 348 H 0.12 0.36 0.29 -0.55 8.46 8.68 1n1sA1 SER 348 HA 0.08 0.10 0.84 -0.75 4.49 4.75 1n1sA1 SER 348 HB2 0.09 0.32 -0.17 -0.04 3.95 4.15 1n1sA1 SER 348 HB3 0.12 -0.04 0.03 -0.04 3.93 4.01 1n1sA1 VAL 349 H 0.11 0.25 0.24 -0.55 8.24 8.29 1n1sA1 VAL 349 HA 0.15 0.29 1.13 -0.75 4.13 4.95 1n1sA1 VAL 349 HB 0.08 -0.02 -0.07 -0.04 2.12 2.08 1n1sA1 VAL 349 HG13 0.10 -0.02 -0.07 -0.04 0.97 0.94 1n1sA1 VAL 349 HG23 0.11 0.02 -0.11 -0.04 0.95 0.93 1n1sA1 LEU 350 H 0.23 0.67 0.31 -0.55 8.37 9.03 1n1sA1 LEU 350 HA 0.20 0.16 0.91 -0.75 4.35 4.87 1n1sA1 LEU 350 HB2 0.20 0.23 -0.18 -0.04 1.64 1.84 1n1sA1 LEU 350 HB3 0.29 -0.06 -0.10 -0.04 1.64 1.73 1n1sA1 LEU 350 HG 0.29 -0.03 -0.54 -0.04 1.64 1.31 1n1sA1 LEU 350 HD13 0.15 -0.02 -0.07 -0.04 0.93 0.94 1n1sA1 LEU 350 HD23 0.12 -0.02 -0.37 -0.04 0.89 0.58 1n1sA1 TYR 351 H 0.27 0.25 0.14 -0.55 8.29 8.39 1n1sA1 TYR 351 HA 0.12 0.29 0.97 -0.75 4.56 5.19 1n1sA1 TYR 351 HB2 0.08 0.01 -0.04 -0.04 3.06 3.07 1n1sA1 TYR 351 HB3 0.08 -0.01 0.17 -0.04 2.98 3.19 1n1sA1 TYR 351 HD2 0.04 0.02 -0.17 -0.04 7.15 7.00 1n1sA1 TYR 351 HE2 0.02 0.18 -0.14 -0.04 6.85 6.87 1n1sA1 LYS 352 H 0.08 0.82 0.19 -0.55 8.42 8.95 1n1sA1 LYS 352 HA -0.06 0.10 0.89 -0.75 4.32 4.51 1n1sA1 LYS 352 HB2 0.10 0.00 -0.24 -0.04 1.87 1.70 1n1sA1 LYS 352 HB3 0.23 0.05 -0.07 -0.04 1.79 1.97 1n1sA1 LYS 352 HG2 0.04 0.06 -0.37 -0.04 1.46 1.15 1n1sA1 LYS 352 HG3 0.02 -0.04 -0.07 -0.04 1.46 1.32 1n1sA1 LYS 352 HD2 0.02 -0.03 -0.22 -0.04 1.69 1.41 1n1sA1 LYS 352 HD3 0.01 0.01 -0.17 -0.04 1.68 1.49 1n1sA1 LYS 352 HE2 -0.01 -0.14 -0.19 -0.04 2.99 2.61 1n1sA1 LYS 352 HE3 -0.04 0.05 -0.29 -0.04 2.99 2.67 1n1sA1 ASP 353 H -0.12 0.17 0.12 -0.55 8.40 8.02 1n1sA1 ASP 353 HA -0.09 0.04 0.33 -0.75 4.63 4.16 1n1sA1 ASP 353 HB2 0.01 0.13 -0.10 -0.04 2.71 2.71 1n1sA1 ASP 353 HB3 -0.02 0.04 0.15 -0.04 2.70 2.83 1n1sA1 ASP 354 H -0.47 0.03 -0.20 -0.55 8.40 7.22 1n1sA1 ASP 354 HA -0.33 -0.02 0.20 -0.75 4.63 3.72 1n1sA1 ASP 354 HB2 -0.04 -0.07 -0.12 -0.04 2.71 2.44 1n1sA1 ASP 354 HB3 -0.02 0.19 0.03 -0.04 2.70 2.86 1n1sA1 LYS 355 H -0.16 0.27 -0.46 -0.55 8.42 7.51 1n1sA1 LYS 355 HA -0.04 0.13 0.78 -0.75 4.32 4.44 1n1sA1 LYS 355 HB2 0.08 0.15 0.02 -0.04 1.87 2.09 1n1sA1 LYS 355 HB3 -0.36 -0.04 -0.04 -0.04 1.79 1.31 1n1sA1 LYS 355 HG2 -0.05 -0.03 0.05 -0.04 1.46 1.39 1n1sA1 LYS 355 HG3 -0.00 0.13 -0.31 -0.04 1.46 1.23 1n1sA1 LYS 355 HD2 0.11 0.00 -0.04 -0.04 1.69 1.72 1n1sA1 LYS 355 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 1n1sA1 LYS 355 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 1n1sA1 LYS 355 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 1n1sA1 LEU 356 H -0.17 0.20 0.11 -0.55 8.37 7.96 1n1sA1 LEU 356 HA 0.14 0.27 1.07 -0.75 4.35 5.07 1n1sA1 LEU 356 HB2 0.06 -0.03 -0.01 -0.04 1.64 1.62 1n1sA1 LEU 356 HB3 -0.05 0.08 0.14 -0.04 1.64 1.77 1n1sA1 LEU 356 HG 0.03 0.02 -0.15 -0.04 1.64 1.50 1n1sA1 LEU 356 HD13 0.07 0.04 -0.11 -0.04 0.93 0.89 1n1sA1 LEU 356 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1n1sA1 TYR 357 H 0.22 0.67 0.43 -0.55 8.29 9.05 1n1sA1 TYR 357 HA -0.04 0.24 1.17 -0.75 4.56 5.17 1n1sA1 TYR 357 HB2 0.18 -0.08 -0.05 -0.04 3.06 3.07 1n1sA1 TYR 357 HB3 0.00 0.05 0.05 -0.04 2.98 3.05 1n1sA1 TYR 357 HD2 -0.11 0.07 -0.15 -0.04 7.15 6.92 1n1sA1 TYR 357 HE2 0.09 0.06 -0.11 -0.04 6.85 6.85 1n1sA1 SER 358 H 0.08 0.47 0.40 -0.55 8.46 8.86 1n1sA1 SER 358 HA 0.18 0.28 0.95 -0.75 4.49 5.15 1n1sA1 SER 358 HB2 0.10 -0.02 -0.06 -0.04 3.95 3.94 1n1sA1 SER 358 HB3 0.15 -0.07 0.02 -0.04 3.93 3.99 1n1sA1 LEU 359 H 0.17 0.56 0.24 -0.55 8.37 8.79 1n1sA1 LEU 359 HA 0.14 0.36 0.88 -0.75 4.35 4.98 1n1sA1 LEU 359 HB2 0.20 -0.07 -0.11 -0.04 1.64 1.63 1n1sA1 LEU 359 HB3 0.11 -0.04 -0.05 -0.04 1.64 1.62 1n1sA1 LEU 359 HG 0.16 -0.03 -0.16 -0.04 1.64 1.56 1n1sA1 LEU 359 HD13 -0.04 -0.00 -0.27 -0.04 0.93 0.58 1n1sA1 LEU 359 HD23 0.13 -0.00 -0.25 -0.04 0.89 0.73 1n1sA1 HIS 360 H -0.11 0.51 0.24 -0.55 8.41 8.51 1n1sA1 HIS 360 HA 0.05 0.20 0.87 -0.75 4.63 5.01 1n1sA1 HIS 360 HB2 0.05 0.17 0.11 -0.04 3.26 3.55 1n1sA1 HIS 360 HB3 0.04 -0.11 -0.19 -0.04 3.20 2.90 1n1sA1 HIS 360 HD2 0.02 -0.05 -0.21 -0.04 6.97 6.68 1n1sA1 HIS 360 HE1 0.01 -0.06 -0.07 -0.04 7.75 7.59 1n1sA1 GLU 361 H 0.22 0.56 0.16 -0.55 8.60 9.00 1n1sA1 GLU 361 HA 0.10 0.27 0.66 -0.75 4.29 4.56 1n1sA1 GLU 361 HB2 0.22 -0.09 -0.14 -0.04 2.09 2.04 1n1sA1 GLU 361 HB3 0.31 0.10 -0.04 -0.04 1.99 2.32 1n1sA1 GLU 361 HG2 0.06 0.11 0.04 -0.04 2.34 2.51 1n1sA1 GLU 361 HG3 0.10 0.06 0.07 -0.04 2.34 2.53 1n1sA1 ILE 362 H 0.09 0.59 0.44 -0.55 8.25 8.82 1n1sA1 ILE 362 HA 0.10 0.33 0.70 -0.75 4.18 4.55 1n1sA1 ILE 362 HB 0.02 -0.01 0.10 -0.04 1.89 1.96 1n1sA1 ILE 362 HG12 0.00 0.01 -0.05 -0.04 1.49 1.41 1n1sA1 ILE 362 HG13 0.01 -0.08 0.01 -0.04 1.21 1.11 1n1sA1 ILE 362 HG23 0.06 -0.01 -0.06 -0.04 0.93 0.88 1n1sA1 ILE 362 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 1n1sA1 ASN 363 H -0.03 0.53 0.21 -0.55 8.53 8.69 1n1sA1 ASN 363 HA -0.34 0.28 0.99 -0.75 4.76 4.93 1n1sA1 ASN 363 HB2 -0.46 0.07 -0.23 -0.04 2.88 2.21 1n1sA1 ASN 363 HB3 -0.10 0.08 0.02 -0.04 2.79 2.75 1n1sA1 ASN 363 HD21 0.16 -0.10 -0.09 -0.04 7.03 6.95 1n1sA1 ASN 363 HD22 0.11 0.21 -0.06 -0.04 7.74 7.95 1n1sA1 THR 364 H -0.15 0.58 0.27 -0.55 8.28 8.43 1n1sA1 THR 364 HA -0.06 0.12 0.82 -0.75 4.39 4.52 1n1sA1 THR 364 HB -0.05 0.05 0.16 -0.04 4.32 4.44 1n1sA1 THR 364 HG23 -0.03 0.00 -0.02 -0.04 1.22 1.13 1n1sA1 ASN 365 H -0.02 0.18 0.09 -0.55 8.53 8.24 1n1sA1 ASN 365 HA 0.04 0.03 0.30 -0.75 4.76 4.38 1n1sA1 ASN 365 HB2 -0.02 0.17 -0.17 -0.04 2.88 2.82 1n1sA1 ASN 365 HB3 0.01 0.03 0.19 -0.04 2.79 2.98 1n1sA1 ASN 365 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 1n1sA1 ASN 365 HD22 -0.01 0.05 -0.08 -0.04 7.74 7.66 1n1sA1 ASP 366 H -0.06 0.03 -0.41 -0.55 8.40 7.41 1n1sA1 ASP 366 HA -0.26 0.02 0.14 -0.75 4.63 3.78 1n1sA1 ASP 366 HB2 -0.01 0.17 -0.04 -0.04 2.71 2.80 1n1sA1 ASP 366 HB3 0.02 -0.04 0.13 -0.04 2.70 2.77 1n1sA1 VAL 367 H -0.15 0.39 -0.29 -0.55 8.24 7.63 1n1sA1 VAL 367 HA 0.11 0.09 0.72 -0.75 4.13 4.30 1n1sA1 VAL 367 HB -0.10 -0.01 0.13 -0.04 2.12 2.09 1n1sA1 VAL 367 HG13 -0.36 -0.01 -0.02 -0.04 0.97 0.55 1n1sA1 VAL 367 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.77 1n1sA1 TYR 368 H 0.26 0.15 0.12 -0.55 8.29 8.27 1n1sA1 TYR 368 HA 0.02 0.36 1.21 -0.75 4.56 5.40 1n1sA1 TYR 368 HB2 -0.01 -0.12 0.01 -0.04 3.06 2.91 1n1sA1 TYR 368 HB3 0.01 0.16 0.03 -0.04 2.98 3.14 1n1sA1 TYR 368 HD2 0.00 0.02 -0.18 -0.04 7.15 6.95 1n1sA1 TYR 368 HE2 0.01 0.07 -0.09 -0.04 6.85 6.81 1n1sA1 SER 369 H 0.09 0.48 0.44 -0.55 8.46 8.93 1n1sA1 SER 369 HA 0.19 0.19 1.05 -0.75 4.49 5.17 1n1sA1 SER 369 HB2 0.03 -0.03 0.08 -0.04 3.95 4.00 1n1sA1 SER 369 HB3 0.04 0.06 0.06 -0.04 3.93 4.05 1n1sA1 LEU 370 H 0.07 0.55 0.26 -0.55 8.37 8.70 1n1sA1 LEU 370 HA -0.01 0.35 0.95 -0.75 4.35 4.88 1n1sA1 LEU 370 HB2 0.01 -0.14 0.04 -0.04 1.64 1.51 1n1sA1 LEU 370 HB3 -0.06 0.01 -0.16 -0.04 1.64 1.38 1n1sA1 LEU 370 HG -0.05 0.03 -0.39 -0.04 1.64 1.19 1n1sA1 LEU 370 HD13 -0.70 -0.01 -0.33 -0.04 0.93 -0.15 1n1sA1 LEU 370 HD23 -0.03 0.01 -0.37 -0.04 0.89 0.46 1n1sA1 VAL 371 H -0.18 0.66 0.24 -0.55 8.24 8.42 1n1sA1 VAL 371 HA -0.03 0.12 1.13 -0.75 4.13 4.60 1n1sA1 VAL 371 HB -0.09 0.02 -0.07 -0.04 2.12 1.94 1n1sA1 VAL 371 HG13 -0.06 -0.02 -0.18 -0.04 0.97 0.66 1n1sA1 VAL 371 HG23 -0.55 0.04 -0.07 -0.04 0.95 0.33 1n1sA1 PHE 372 H 0.12 0.59 0.38 -0.55 8.34 8.87 1n1sA1 PHE 372 HA 0.03 0.26 0.94 -0.75 4.62 5.10 1n1sA1 PHE 372 HB2 -0.10 -0.03 0.00 -0.04 3.15 2.98 1n1sA1 PHE 372 HB3 -0.03 -0.04 0.20 -0.04 3.06 3.15 1n1sA1 PHE 372 HD2 0.16 -0.00 -0.07 -0.04 7.28 7.33 1n1sA1 PHE 372 HE2 0.13 0.02 -0.14 -0.04 7.38 7.35 1n1sA1 PHE 372 HZ -0.15 0.04 -0.23 -0.04 7.32 6.93 1n1sA1 VAL 373 H -0.10 0.77 0.39 -0.55 8.24 8.74 1n1sA1 VAL 373 HA -0.12 0.21 1.00 -0.75 4.13 4.46 1n1sA1 VAL 373 HB 0.03 -0.14 0.11 -0.04 2.12 2.08 1n1sA1 VAL 373 HG13 -0.00 0.01 -0.23 -0.04 0.97 0.71 1n1sA1 VAL 373 HG23 0.04 0.04 -0.24 -0.04 0.95 0.74 1n1sA1 ARG 374 H -0.11 0.76 0.41 -0.55 8.46 8.97 1n1sA1 ARG 374 HA -0.19 0.20 0.95 -0.75 4.34 4.54 1n1sA1 ARG 374 HB2 -0.05 -0.06 0.31 -0.04 1.90 2.05 1n1sA1 ARG 374 HB3 -0.09 0.01 0.11 -0.04 1.80 1.80 1n1sA1 ARG 374 HG2 0.06 0.05 -0.05 -0.04 1.67 1.69 1n1sA1 ARG 374 HG3 -0.11 -0.01 -0.07 -0.04 1.67 1.44 1n1sA1 ARG 374 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.17 1n1sA1 ARG 374 HD3 0.07 0.00 -0.01 -0.04 3.22 3.25 1n1sA1 LEU 375 H -0.16 0.65 0.19 -0.55 8.37 8.50 1n1sA1 LEU 375 HA -0.06 0.05 0.61 -0.75 4.35 4.20 1n1sA1 LEU 375 HB2 -0.06 0.04 -0.03 -0.04 1.64 1.55 1n1sA1 LEU 375 HB3 -0.04 -0.09 0.02 -0.04 1.64 1.49 1n1sA1 LEU 375 HG -0.02 0.02 -0.25 -0.04 1.64 1.35 1n1sA1 LEU 375 HD13 0.02 0.01 -0.25 -0.04 0.93 0.66 1n1sA1 LEU 375 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.71 1n1sA1 ILE 376 H -0.06 0.43 0.03 -0.55 8.25 8.10 1n1sA1 ILE 376 HA -0.06 0.09 0.44 -0.75 4.18 3.90 1n1sA1 ILE 376 HB -0.03 -0.00 -0.18 -0.04 1.89 1.64 1n1sA1 ILE 376 HG12 -0.06 0.04 -0.02 -0.04 1.49 1.41 1n1sA1 ILE 376 HG13 -0.03 0.13 0.04 -0.04 1.21 1.30 1n1sA1 ILE 376 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.76 1n1sA1 ILE 376 HD13 -0.07 -0.01 -0.08 -0.04 0.88 0.68 1n1sA1 GLY 377 H -0.03 0.14 -0.03 -0.55 8.43 7.96 1n1sA1 GLY 377 HA2 -0.02 0.10 0.41 -0.51 4.01 3.99 1n1sA1 GLY 377 HA3 -0.02 0.19 0.29 -0.51 4.01 3.96 1n1sA1 GLU 378 H -0.04 -0.01 -0.37 -0.55 8.60 7.64 1n1sA1 GLU 378 HA -0.01 0.19 0.39 -0.75 4.29 4.10 1n1sA1 GLU 378 HB2 -0.04 -0.03 -0.05 -0.04 2.09 1.93 1n1sA1 GLU 378 HB3 -0.02 0.03 -0.12 -0.04 1.99 1.83 1n1sA1 GLU 378 HG2 -0.06 0.03 -0.15 -0.04 2.34 2.12 1n1sA1 GLU 378 HG3 -0.05 0.18 -0.11 -0.04 2.34 2.32 1n1sA1 LEU 379 H -0.04 0.43 -0.22 -0.55 8.37 7.99 1n1sA1 LEU 379 HA -0.06 -0.01 0.38 -0.75 4.35 3.91 1n1sA1 LEU 379 HB2 -0.03 0.01 0.15 -0.04 1.64 1.73 1n1sA1 LEU 379 HB3 -0.02 0.13 0.16 -0.04 1.64 1.87 1n1sA1 LEU 379 HG 0.00 0.00 -0.17 -0.04 1.64 1.44 1n1sA1 LEU 379 HD13 -0.11 -0.03 -0.03 -0.04 0.93 0.72 1n1sA1 LEU 379 HD23 0.13 -0.02 -0.09 -0.04 0.89 0.86 1n1sA1 GLN 380 H -0.03 0.44 -0.27 -0.55 8.47 8.07 1n1sA1 GLN 380 HA -0.03 -0.00 0.41 -0.75 4.36 3.98 1n1sA1 GLN 380 HB2 -0.02 0.04 0.13 -0.04 2.15 2.26 1n1sA1 GLN 380 HB3 -0.02 0.17 0.17 -0.04 2.02 2.29 1n1sA1 GLN 380 HG2 -0.03 0.00 -0.13 -0.04 2.40 2.21 1n1sA1 GLN 380 HG3 -0.02 -0.05 0.05 -0.04 2.39 2.34 1n1sA1 GLN 380 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.90 1n1sA1 GLN 380 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1n1sA1 LEU 381 H -0.03 0.46 -0.14 -0.55 8.37 8.12 1n1sA1 LEU 381 HA -0.05 0.02 0.45 -0.75 4.35 4.01 1n1sA1 LEU 381 HB2 0.02 0.02 0.15 -0.04 1.64 1.79 1n1sA1 LEU 381 HB3 0.03 0.11 0.20 -0.04 1.64 1.93 1n1sA1 LEU 381 HG 0.11 -0.05 -0.17 -0.04 1.64 1.48 1n1sA1 LEU 381 HD13 0.05 -0.03 0.06 -0.04 0.93 0.98 1n1sA1 LEU 381 HD23 0.20 0.03 0.08 -0.04 0.89 1.16 1n1sA1 MET 382 H -0.06 0.61 -0.11 -0.55 8.47 8.37 1n1sA1 MET 382 HA -0.22 0.02 0.38 -0.75 4.52 3.95 1n1sA1 MET 382 HB2 -0.10 0.07 0.13 -0.04 2.15 2.22 1n1sA1 MET 382 HB3 -0.13 -0.08 -0.05 -0.04 2.03 1.73 1n1sA1 MET 382 HG2 0.01 -0.04 -0.05 -0.04 2.63 2.50 1n1sA1 MET 382 HG3 0.01 0.13 0.02 -0.04 2.56 2.67 1n1sA1 MET 382 HE3 -0.07 -0.01 -0.13 -0.04 2.10 1.85 1n1sA1 LYS 383 H -0.10 0.67 -0.15 -0.55 8.42 8.28 1n1sA1 LYS 383 HA -0.12 -0.04 0.39 -0.75 4.32 3.80 1n1sA1 LYS 383 HB2 -0.06 0.16 0.15 -0.04 1.87 2.08 1n1sA1 LYS 383 HB3 -0.05 -0.05 0.01 -0.04 1.79 1.66 1n1sA1 LYS 383 HG2 -0.04 -0.14 0.01 -0.04 1.46 1.25 1n1sA1 LYS 383 HG3 -0.05 0.15 0.04 -0.04 1.46 1.56 1n1sA1 LYS 383 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.66 1n1sA1 LYS 383 HD3 0.00 -0.02 0.01 -0.04 1.68 1.62 1n1sA1 LYS 383 HE2 0.07 -0.13 0.01 -0.04 2.99 2.91 1n1sA1 LYS 383 HE3 0.07 0.02 -0.03 -0.04 2.99 3.00 1n1sA1 SER 384 H -0.13 0.47 -0.22 -0.55 8.46 8.04 1n1sA1 SER 384 HA -0.10 -0.02 0.39 -0.75 4.49 4.00 1n1sA1 SER 384 HB2 -0.08 0.02 0.15 -0.04 3.95 4.00 1n1sA1 SER 384 HB3 -0.14 0.18 0.20 -0.04 3.93 4.14 1n1sA1 VAL 385 H -0.36 0.57 -0.14 -0.55 8.24 7.76 1n1sA1 VAL 385 HA -0.48 0.04 0.42 -0.75 4.13 3.36 1n1sA1 VAL 385 HB -0.83 0.05 0.13 -0.04 2.12 1.42 1n1sA1 VAL 385 HG13 -1.44 -0.01 -0.12 -0.04 0.97 -0.64 1n1sA1 VAL 385 HG23 -1.07 0.04 0.01 -0.04 0.95 -0.11 1n1sA1 VAL 386 H -0.43 0.61 -0.10 -0.55 8.24 7.78 1n1sA1 VAL 386 HA -0.42 -0.01 0.38 -0.75 4.13 3.33 1n1sA1 VAL 386 HB -0.15 0.06 0.10 -0.04 2.12 2.09 1n1sA1 VAL 386 HG13 0.03 0.04 -0.13 -0.04 0.97 0.87 1n1sA1 VAL 386 HG23 -0.19 0.01 -0.04 -0.04 0.95 0.69 1n1sA1 ARG 387 H -0.15 0.60 -0.20 -0.55 8.46 8.15 1n1sA1 ARG 387 HA -0.00 -0.01 0.48 -0.75 4.34 4.06 1n1sA1 ARG 387 HB2 -0.07 0.18 0.18 -0.04 1.90 2.14 1n1sA1 ARG 387 HB3 -0.03 -0.06 0.03 -0.04 1.80 1.70 1n1sA1 ARG 387 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.62 1n1sA1 ARG 387 HG3 -0.05 0.19 0.07 -0.04 1.67 1.84 1n1sA1 ARG 387 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.15 1n1sA1 ARG 387 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.09 1n1sA1 THR 388 H -0.14 0.51 -0.13 -0.55 8.28 7.97 1n1sA1 THR 388 HA -0.00 -0.02 0.50 -0.75 4.39 4.11 1n1sA1 THR 388 HB -0.14 0.18 0.20 -0.04 4.32 4.52 1n1sA1 THR 388 HG23 0.03 -0.03 -0.05 -0.04 1.22 1.13 1n1sA1 TRP 389 H 0.03 0.60 -0.07 -0.55 7.97 7.98 1n1sA1 TRP 389 HA 0.20 -0.00 0.40 -0.75 4.62 4.46 1n1sA1 TRP 389 HB2 0.10 0.10 0.18 -0.04 3.23 3.57 1n1sA1 TRP 389 HB3 0.18 -0.07 0.03 -0.04 3.23 3.33 1n1sA1 TRP 389 HD1 0.24 -0.08 -0.03 -0.04 7.22 7.30 1n1sA1 TRP 389 HE1 0.20 0.51 0.10 -0.04 10.20 10.97 1n1sA1 TRP 389 HE3 0.11 0.03 -0.04 -0.04 7.59 7.65 1n1sA1 TRP 389 HZ2 0.21 0.01 -0.14 -0.04 7.44 7.48 1n1sA1 TRP 389 HZ3 0.12 -0.05 -0.21 -0.04 7.13 6.95 1n1sA1 TRP 389 HH2 0.19 0.13 -0.17 -0.04 7.19 7.29 1n1sA1 LYS 390 H 0.22 0.69 -0.05 -0.55 8.42 8.73 1n1sA1 LYS 390 HA 0.18 -0.02 0.42 -0.75 4.32 4.15 1n1sA1 LYS 390 HB2 0.09 0.09 0.19 -0.04 1.87 2.20 1n1sA1 LYS 390 HB3 0.09 -0.06 -0.01 -0.04 1.79 1.77 1n1sA1 LYS 390 HG2 0.14 -0.09 0.03 -0.04 1.46 1.51 1n1sA1 LYS 390 HG3 0.13 0.15 0.04 -0.04 1.46 1.73 1n1sA1 LYS 390 HD2 0.07 -0.07 -0.01 -0.04 1.69 1.64 1n1sA1 LYS 390 HD3 0.07 0.04 -0.05 -0.04 1.68 1.71 1n1sA1 LYS 390 HE2 0.04 -0.05 -0.03 -0.04 2.99 2.91 1n1sA1 LYS 390 HE3 0.05 -0.03 0.02 -0.04 2.99 2.98 1n1sA1 GLU 391 H 0.09 0.67 -0.11 -0.55 8.60 8.71 1n1sA1 GLU 391 HA 0.08 -0.01 0.39 -0.75 4.29 3.99 1n1sA1 GLU 391 HB2 0.03 0.11 0.19 -0.04 2.09 2.38 1n1sA1 GLU 391 HB3 0.03 -0.06 0.03 -0.04 1.99 1.95 1n1sA1 GLU 391 HG2 0.03 -0.07 0.03 -0.04 2.34 2.29 1n1sA1 GLU 391 HG3 0.04 0.09 0.12 -0.04 2.34 2.55 1n1sA1 GLU 392 H 0.08 0.68 -0.04 -0.55 8.60 8.77 1n1sA1 GLU 392 HA 0.11 0.04 0.52 -0.75 4.29 4.21 1n1sA1 GLU 392 HB2 -0.11 0.03 0.09 -0.04 2.09 2.06 1n1sA1 GLU 392 HB3 -0.18 0.07 0.08 -0.04 1.99 1.91 1n1sA1 GLU 392 HG2 -0.27 -0.07 -0.09 -0.04 2.34 1.87 1n1sA1 GLU 392 HG3 0.16 0.00 -0.17 -0.04 2.34 2.28 1n1sA1 ASP 393 H 0.22 0.61 -0.08 -0.55 8.40 8.61 1n1sA1 ASP 393 HA 0.17 0.01 0.41 -0.75 4.63 4.46 1n1sA1 ASP 393 HB2 0.17 0.13 0.19 -0.04 2.71 3.15 1n1sA1 ASP 393 HB3 0.10 -0.08 -0.03 -0.04 2.70 2.65 1n1sA1 ASN 394 H 0.12 0.66 -0.13 -0.55 8.53 8.64 1n1sA1 ASN 394 HA 0.06 -0.01 0.40 -0.75 4.76 4.46 1n1sA1 ASN 394 HB2 0.09 0.12 0.15 -0.04 2.88 3.20 1n1sA1 ASN 394 HB3 0.07 -0.06 -0.01 -0.04 2.79 2.74 1n1sA1 ASN 394 HD21 0.06 -0.08 -0.01 -0.04 7.03 6.96 1n1sA1 ASN 394 HD22 0.06 -0.02 -0.07 -0.04 7.74 7.67 1n1sA1 HIS 395 H 0.18 0.53 -0.20 -0.55 8.41 8.38 1n1sA1 HIS 395 HA 0.03 -0.01 0.43 -0.75 4.63 4.33 1n1sA1 HIS 395 HB2 0.04 -0.02 0.13 -0.04 3.26 3.37 1n1sA1 HIS 395 HB3 0.06 0.09 0.23 -0.04 3.20 3.53 1n1sA1 HIS 395 HD2 0.09 0.01 -0.09 -0.04 6.97 6.93 1n1sA1 HIS 395 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.67 1n1sA1 LEU 396 H 0.10 0.62 -0.05 -0.55 8.37 8.49 1n1sA1 LEU 396 HA -0.16 0.04 0.42 -0.75 4.35 3.89 1n1sA1 LEU 396 HB2 0.05 0.06 0.10 -0.04 1.64 1.81 1n1sA1 LEU 396 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.49 1n1sA1 LEU 396 HG 0.17 0.11 0.07 -0.04 1.64 1.95 1n1sA1 LEU 396 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.78 1n1sA1 LEU 396 HD23 0.05 0.00 0.00 -0.04 0.89 0.90 1n1sA1 ALA 397 H 0.01 0.53 -0.23 -0.55 8.40 8.17 1n1sA1 ALA 397 HA -0.02 0.04 0.44 -0.75 4.34 4.05 1n1sA1 ALA 397 HB3 0.01 -0.03 0.09 -0.04 1.41 1.45 1n1sA1 SER 398 H -0.07 0.35 -0.59 -0.55 8.46 7.60 1n1sA1 SER 398 HA -0.02 0.07 0.65 -0.75 4.49 4.43 1n1sA1 SER 398 HB2 -0.04 0.10 0.09 -0.04 3.95 4.06 1n1sA1 SER 398 HB3 -0.01 -0.13 0.10 -0.04 3.93 3.84 1n1sA1 ILE 399 H -0.11 0.29 -0.25 -0.55 8.25 7.63 1n1sA1 ILE 399 HA -0.08 -0.02 0.48 -0.75 4.18 3.81 1n1sA1 ILE 399 HB -0.09 0.08 0.12 -0.04 1.89 1.96 1n1sA1 ILE 399 HG12 -0.19 -0.04 0.01 -0.04 1.49 1.22 1n1sA1 ILE 399 HG13 -0.33 0.24 0.12 -0.04 1.21 1.19 1n1sA1 ILE 399 HG23 -0.05 -0.04 -0.27 -0.04 0.93 0.53 1n1sA1 ILE 399 HD13 -0.12 -0.02 -0.09 -0.04 0.88 0.61 1n1sA1 CYS 400 H -0.03 0.10 0.13 -0.55 8.50 8.15 1n1sA1 CYS 400 HA -0.03 0.12 0.66 -0.75 4.58 4.57 1n1sA1 CYS 400 HB2 -0.02 0.01 0.09 -0.04 2.97 3.01 1n1sA1 CYS 400 HB3 -0.02 -0.06 0.19 -0.04 2.97 3.04 1n1sA1 THR 401 H -0.03 0.26 0.01 -0.55 8.28 7.97 1n1sA1 THR 401 HA -0.05 0.12 0.46 -0.75 4.39 4.17 1n1sA1 THR 401 HB -0.05 0.01 0.01 -0.04 4.32 4.25 1n1sA1 THR 401 HG23 -0.04 0.02 -0.11 -0.04 1.22 1.05 1n1sA1 PRO 402 HA -0.03 0.05 0.44 -0.51 4.44 4.39 1n1sA1 PRO 402 HB2 -0.06 -0.02 -0.05 -0.04 2.28 2.11 1n1sA1 PRO 402 HB3 -0.05 0.02 0.06 -0.04 2.02 2.01 1n1sA1 PRO 402 HG2 -0.10 0.14 0.08 -0.04 2.03 2.11 1n1sA1 PRO 402 HG3 -0.06 0.03 0.08 -0.04 2.03 2.03 1n1sA1 PRO 402 HD2 -0.07 0.06 0.02 -0.04 3.68 3.64 1n1sA1 PRO 402 HD3 -0.06 0.14 0.13 -0.04 3.65 3.81 1n1sA1 VAL 403 H -0.02 0.14 0.11 -0.55 8.24 7.92 1n1sA1 VAL 403 HA -0.02 0.03 0.50 -0.75 4.13 3.88 1n1sA1 VAL 403 HB -0.01 -0.05 -0.04 -0.04 2.12 1.97 1n1sA1 VAL 403 HG13 -0.01 0.01 -0.50 -0.04 0.97 0.43 1n1sA1 VAL 403 HG23 -0.01 0.04 -0.34 -0.04 0.95 0.60 1n1sA1 VAL 404 H -0.01 0.09 0.09 -0.55 8.24 7.86 1n1sA1 VAL 404 HA -0.00 0.17 0.64 -0.75 4.13 4.18 1n1sA1 VAL 404 HB -0.00 -0.07 0.04 -0.04 2.12 2.04 1n1sA1 VAL 404 HG13 0.01 0.04 -0.06 -0.04 0.97 0.93 1n1sA1 VAL 404 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.85 1n1sA1 PRO 405 HA 0.00 -0.00 0.39 -0.51 4.44 4.32 1n1sA1 PRO 405 HB2 0.01 -0.00 0.06 -0.04 2.28 2.30 1n1sA1 PRO 405 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1n1sA1 PRO 405 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1n1sA1 PRO 405 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1n1sA1 PRO 405 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 1n1sA1 PRO 405 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 1n1sA1 ALA 406 H -0.00 0.10 0.11 -0.55 8.40 8.06 1n1sA1 ALA 406 HA 0.00 0.21 0.66 -0.75 4.34 4.46 1n1sA1 ALA 406 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.38 1n1sA1 GLY 413 HA2 -0.01 -0.07 0.21 -0.51 4.01 3.63 1n1sA1 GLY 413 HA3 -0.01 -0.05 0.15 -0.51 4.01 3.59 1n1sA1 CYS 414 H -0.01 0.16 0.12 -0.55 8.50 8.22 1n1sA1 CYS 414 HA -0.02 0.24 0.92 -0.75 4.58 4.96 1n1sA1 CYS 414 HB2 -0.02 0.02 -0.01 -0.04 2.97 2.92 1n1sA1 CYS 414 HB3 -0.02 -0.03 0.09 -0.04 2.97 2.97 1n1sA1 GLY 415 H -0.03 0.63 -0.08 -0.55 8.43 8.41 1n1sA1 GLY 415 HA2 -0.02 0.01 0.55 -0.51 4.01 4.04 1n1sA1 GLY 415 HA3 -0.03 0.20 0.10 -0.51 4.01 3.77 1n1sA1 ALA 416 H -0.03 0.03 0.07 -0.55 8.40 7.93 1n1sA1 ALA 416 HA -0.02 0.02 0.38 -0.75 4.34 3.96 1n1sA1 ALA 416 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 1n1sA1 ALA 417 H -0.02 -0.01 0.11 -0.55 8.40 7.93 1n1sA1 ALA 417 HA -0.03 0.20 0.43 -0.75 4.34 4.19 1n1sA1 ALA 417 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.43 1n1sA1 VAL 418 H -0.03 0.26 0.11 -0.55 8.24 8.02 1n1sA1 VAL 418 HA -0.03 0.03 0.38 -0.75 4.13 3.76 1n1sA1 VAL 418 HB -0.03 0.09 -0.02 -0.04 2.12 2.13 1n1sA1 VAL 418 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.75 1n1sA1 VAL 418 HG23 -0.04 0.00 0.01 -0.04 0.95 0.88 1n1sA1 PRO 419 HA -0.01 -0.06 0.38 -0.51 4.44 4.23 1n1sA1 PRO 419 HB2 -0.10 0.03 -0.01 -0.04 2.28 2.15 1n1sA1 PRO 419 HB3 -0.14 -0.05 0.02 -0.04 2.02 1.81 1n1sA1 PRO 419 HG2 -0.17 0.02 0.03 -0.04 2.03 1.87 1n1sA1 PRO 419 HG3 -0.11 -0.03 0.08 -0.04 2.03 1.93 1n1sA1 PRO 419 HD2 -0.02 0.08 0.12 -0.04 3.68 3.82 1n1sA1 PRO 419 HD3 -0.04 0.25 0.22 -0.04 3.65 4.03 1n1sA1 THR 420 H 0.03 -0.03 0.20 -0.55 8.28 7.93 1n1sA1 THR 420 HA 0.04 0.23 0.83 -0.75 4.39 4.74 1n1sA1 THR 420 HB 0.02 -0.05 0.09 -0.04 4.32 4.34 1n1sA1 THR 420 HG23 0.03 0.12 -0.17 -0.04 1.22 1.15 1n1sA1 ALA 421 H 0.02 -0.03 0.12 -0.55 8.40 7.97 1n1sA1 ALA 421 HA -0.01 0.08 0.54 -0.75 4.34 4.20 1n1sA1 ALA 421 HB3 -0.01 0.01 0.08 -0.04 1.41 1.46 1n1sA1 GLY 422 H -0.06 0.19 0.17 -0.55 8.43 8.17 1n1sA1 GLY 422 HA2 -0.14 0.08 0.29 -0.51 4.01 3.73 1n1sA1 GLY 422 HA3 -0.03 0.06 0.47 -0.51 4.01 4.01 1n1sA1 LEU 423 H -0.15 0.45 -0.43 -0.55 8.37 7.70 1n1sA1 LEU 423 HA -0.87 0.08 0.58 -0.75 4.35 3.39 1n1sA1 LEU 423 HB2 -0.23 -0.01 -0.06 -0.04 1.64 1.29 1n1sA1 LEU 423 HB3 -0.39 -0.01 0.12 -0.04 1.64 1.33 1n1sA1 LEU 423 HG -0.97 -0.01 -0.06 -0.04 1.64 0.56 1n1sA1 LEU 423 HD13 -0.17 0.05 -0.02 -0.04 0.93 0.74 1n1sA1 LEU 423 HD23 -0.43 -0.01 -0.26 -0.04 0.89 0.14 1n1sA1 VAL 424 H -0.48 0.67 0.50 -0.55 8.24 8.38 1n1sA1 VAL 424 HA -0.39 0.04 0.47 -0.75 4.13 3.50 1n1sA1 VAL 424 HB -0.36 0.03 0.01 -0.04 2.12 1.75 1n1sA1 VAL 424 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 1n1sA1 VAL 424 HG23 -0.62 0.04 -0.06 -0.04 0.95 0.28 1n1sA1 GLY 425 H -0.22 0.41 0.33 -0.55 8.43 8.40 1n1sA1 GLY 425 HA2 0.29 0.05 0.82 -0.51 4.01 4.66 1n1sA1 GLY 425 HA3 0.34 0.05 0.29 -0.51 4.01 4.18 1n1sA1 PHE 426 H 0.50 0.08 0.20 -0.55 8.34 8.57 1n1sA1 PHE 426 HA 0.07 0.41 0.95 -0.75 4.62 5.31 1n1sA1 PHE 426 HB2 0.25 0.09 -0.32 -0.04 3.15 3.12 1n1sA1 PHE 426 HB3 0.25 -0.18 0.08 -0.04 3.06 3.16 1n1sA1 PHE 426 HD2 0.05 0.12 -0.08 -0.04 7.28 7.34 1n1sA1 PHE 426 HE2 0.07 0.05 -0.12 -0.04 7.38 7.35 1n1sA1 PHE 426 HZ 0.09 0.07 -0.20 -0.04 7.32 7.23 1n1sA1 LEU 427 H -0.19 0.79 0.32 -0.55 8.37 8.75 1n1sA1 LEU 427 HA -0.60 0.25 0.89 -0.75 4.35 4.14 1n1sA1 LEU 427 HB2 -1.45 -0.07 0.18 -0.04 1.64 0.25 1n1sA1 LEU 427 HB3 -2.77 0.05 -0.04 -0.04 1.64 -1.16 1n1sA1 LEU 427 HG -1.69 -0.04 -0.16 -0.04 1.64 -0.29 1n1sA1 LEU 427 HD13 -1.84 0.00 -0.12 -0.04 0.93 -1.06 1n1sA1 LEU 427 HD23 -0.81 0.04 -0.27 -0.04 0.89 -0.19 1n1sA1 SER 428 H -0.17 0.24 0.02 -0.55 8.46 8.00 1n1sA1 SER 428 HA 0.01 0.27 0.97 -0.75 4.49 4.98 1n1sA1 SER 428 HB2 -1.22 0.12 -0.22 -0.04 3.95 2.59 1n1sA1 SER 428 HB3 -0.38 -0.01 0.14 -0.04 3.93 3.65 1n1sA1 HIS 429 H 0.06 0.01 0.17 -0.55 8.41 8.11 1n1sA1 HIS 429 HA 0.02 0.06 0.25 -0.75 4.63 4.21 1n1sA1 HIS 429 HB2 -0.01 -0.25 0.12 -0.04 3.26 3.09 1n1sA1 HIS 429 HB3 -0.02 0.13 -0.01 -0.04 3.20 3.25 1n1sA1 HIS 429 HD2 -0.02 0.06 -0.11 -0.04 6.97 6.86 1n1sA1 HIS 429 HE1 -0.04 0.05 -0.08 -0.04 7.75 7.64 1n1sA1 SER 430 H 0.05 0.00 -0.09 -0.55 8.46 7.87 1n1sA1 SER 430 HA -0.09 0.09 0.46 -0.75 4.49 4.19 1n1sA1 SER 430 HB2 0.03 0.01 0.06 -0.04 3.95 4.01 1n1sA1 SER 430 HB3 0.03 -0.01 0.09 -0.04 3.93 4.01 1n1sA1 ALA 431 H -0.13 0.34 0.33 -0.55 8.40 8.40 1n1sA1 ALA 431 HA 0.03 0.05 0.76 -0.75 4.34 4.43 1n1sA1 ALA 431 HB3 -0.29 0.03 -0.03 -0.04 1.41 1.08 1n1sA1 ASN 432 H -0.00 0.61 0.20 -0.55 8.53 8.79 1n1sA1 ASN 432 HA -0.05 0.09 0.72 -0.75 4.76 4.76 1n1sA1 ASN 432 HB2 -0.01 0.02 -0.23 -0.04 2.88 2.62 1n1sA1 ASN 432 HB3 0.00 -0.03 0.02 -0.04 2.79 2.75 1n1sA1 ASN 432 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 1n1sA1 ASN 432 HD22 0.00 -0.00 -0.03 -0.04 7.74 7.66 1n1sA1 GLY 433 H -0.03 0.15 0.13 -0.55 8.43 8.13 1n1sA1 GLY 433 HA2 -0.01 0.05 0.37 -0.51 4.01 3.90 1n1sA1 GLY 433 HA3 -0.00 0.01 0.50 -0.51 4.01 4.02 1n1sA1 SER 434 H 0.01 0.13 0.21 -0.55 8.46 8.27 1n1sA1 SER 434 HA 0.02 0.19 0.61 -0.75 4.49 4.56 1n1sA1 SER 434 HB2 0.03 0.09 0.33 -0.04 3.95 4.36 1n1sA1 SER 434 HB3 0.02 -0.03 0.14 -0.04 3.93 4.01 1n1sA1 VAL 435 H 0.03 0.39 -0.56 -0.55 8.24 7.55 1n1sA1 VAL 435 HA 0.10 0.34 1.10 -0.75 4.13 4.92 1n1sA1 VAL 435 HB 0.05 0.04 0.09 -0.04 2.12 2.26 1n1sA1 VAL 435 HG13 0.10 -0.01 -0.22 -0.04 0.97 0.79 1n1sA1 VAL 435 HG23 0.05 -0.03 -0.15 -0.04 0.95 0.78 1n1sA1 TRP 436 H 0.23 0.78 0.24 -0.55 7.97 8.67 1n1sA1 TRP 436 HA -0.07 0.13 0.86 -0.75 4.62 4.79 1n1sA1 TRP 436 HB2 -0.04 0.01 -0.11 -0.04 3.23 3.04 1n1sA1 TRP 436 HB3 -0.15 -0.10 0.10 -0.04 3.23 3.04 1n1sA1 TRP 436 HD1 -0.12 0.18 0.01 -0.04 7.22 7.24 1n1sA1 TRP 436 HE1 -0.14 0.45 -0.16 -0.04 10.20 10.31 1n1sA1 TRP 436 HE3 -0.01 -0.02 -0.17 -0.04 7.59 7.34 1n1sA1 TRP 436 HZ2 -0.07 0.05 0.02 -0.04 7.44 7.40 1n1sA1 TRP 436 HZ3 0.18 -0.01 -0.12 -0.04 7.13 7.14 1n1sA1 TRP 436 HH2 0.03 0.03 -0.16 -0.04 7.19 7.05 1n1sA1 GLU 437 H 0.26 0.53 0.17 -0.55 8.60 9.02 1n1sA1 GLU 437 HA 0.10 -0.01 0.41 -0.75 4.29 4.04 1n1sA1 GLU 437 HB2 0.08 0.05 0.00 -0.04 2.09 2.18 1n1sA1 GLU 437 HB3 0.08 0.07 -0.11 -0.04 1.99 2.00 1n1sA1 GLU 437 HG2 0.09 -0.04 -0.22 -0.04 2.34 2.13 1n1sA1 GLU 437 HG3 0.06 -0.02 -0.17 -0.04 2.34 2.17 1n1sA1 ASP 438 H 0.13 0.09 0.10 -0.55 8.40 8.17 1n1sA1 ASP 438 HA 0.10 0.22 0.66 -0.75 4.63 4.85 1n1sA1 ASP 438 HB2 0.35 0.50 -0.08 -0.04 2.71 3.45 1n1sA1 ASP 438 HB3 0.27 -0.10 0.00 -0.04 2.70 2.84 1n1sA1 VAL 439 H 0.09 0.79 0.44 -0.55 8.24 9.01 1n1sA1 VAL 439 HA 0.00 0.06 0.41 -0.75 4.13 3.85 1n1sA1 VAL 439 HB 0.15 -0.02 0.13 -0.04 2.12 2.33 1n1sA1 VAL 439 HG13 -0.11 0.02 -0.04 -0.04 0.97 0.79 1n1sA1 VAL 439 HG23 -0.33 0.03 0.03 -0.04 0.95 0.64 1n1sA1 TYR 440 H 0.41 -0.03 -0.19 -0.55 8.29 7.93 1n1sA1 TYR 440 HA 0.37 0.23 0.57 -0.75 4.56 4.98 1n1sA1 TYR 440 HB2 0.18 -0.04 0.08 -0.04 3.06 3.24 1n1sA1 TYR 440 HB3 0.13 0.02 0.12 -0.04 2.98 3.20 1n1sA1 TYR 440 HD2 0.06 -0.10 -0.05 -0.04 7.15 7.02 1n1sA1 TYR 440 HE2 0.09 0.04 -0.07 -0.04 6.85 6.86 1n1sA1 ARG 441 H 0.29 0.35 -0.57 -0.55 8.46 7.97 1n1sA1 ARG 441 HA 0.26 0.05 0.20 -0.75 4.34 4.09 1n1sA1 ARG 441 HB2 0.20 0.14 -0.19 -0.04 1.90 2.01 1n1sA1 ARG 441 HB3 0.23 -0.03 0.12 -0.04 1.80 2.08 1n1sA1 ARG 441 HG2 0.11 -0.01 -0.05 -0.04 1.67 1.67 1n1sA1 ARG 441 HG3 0.13 0.13 -0.29 -0.04 1.67 1.60 1n1sA1 ARG 441 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.14 1n1sA1 ARG 441 HD3 -0.08 -0.00 -0.07 -0.04 3.22 3.03 1n1sA1 CYS 442 H 0.40 -0.10 -0.26 -0.55 8.50 7.99 1n1sA1 CYS 442 HA 0.42 0.24 1.02 -0.75 4.58 5.50 1n1sA1 CYS 442 HB2 0.33 -0.07 0.07 -0.04 2.97 3.26 1n1sA1 CYS 442 HB3 0.27 0.16 0.03 -0.04 2.97 3.39 1n1sA1 VAL 443 H 0.32 0.03 0.06 -0.55 8.24 8.10 1n1sA1 VAL 443 HA 0.11 0.23 1.01 -0.75 4.13 4.73 1n1sA1 VAL 443 HB 0.08 -0.08 0.13 -0.04 2.12 2.21 1n1sA1 VAL 443 HG13 -0.09 0.06 -0.06 -0.04 0.97 0.84 1n1sA1 VAL 443 HG23 -0.43 -0.00 -0.15 -0.04 0.95 0.33 1n1sA1 ASP 444 H 0.17 0.17 0.08 -0.55 8.40 8.27 1n1sA1 ASP 444 HA 0.17 0.02 0.77 -0.75 4.63 4.83 1n1sA1 ASP 444 HB2 0.12 0.01 -0.01 -0.04 2.71 2.79 1n1sA1 ASP 444 HB3 0.12 0.14 0.05 -0.04 2.70 2.97 1n1sA1 ALA 445 H -0.00 0.54 0.32 -0.55 8.40 8.72 1n1sA1 ALA 445 HA 0.19 0.30 1.03 -0.75 4.34 5.11 1n1sA1 ALA 445 HB3 -0.21 -0.03 -0.10 -0.04 1.41 1.03 1n1sA1 ASN 446 H 0.14 0.57 0.36 -0.55 8.53 9.05 1n1sA1 ASN 446 HA 0.10 0.27 0.98 -0.75 4.76 5.36 1n1sA1 ASN 446 HB2 0.07 -0.06 0.17 -0.04 2.88 3.01 1n1sA1 ASN 446 HB3 0.05 0.04 0.09 -0.04 2.79 2.93 1n1sA1 ASN 446 HD21 0.06 0.01 -0.00 -0.04 7.03 7.07 1n1sA1 ASN 446 HD22 0.07 -0.01 0.07 -0.04 7.74 7.83 1n1sA1 VAL 447 H 0.07 0.64 0.29 -0.55 8.24 8.69 1n1sA1 VAL 447 HA 0.10 0.32 1.03 -0.75 4.13 4.82 1n1sA1 VAL 447 HB 0.06 -0.07 -0.28 -0.04 2.12 1.79 1n1sA1 VAL 447 HG13 0.08 -0.01 -0.28 -0.04 0.97 0.72 1n1sA1 VAL 447 HG23 0.19 -0.01 -0.43 -0.04 0.95 0.66 1n1sA1 ALA 448 H 0.05 0.62 0.32 -0.55 8.40 8.84 1n1sA1 ALA 448 HA 0.03 0.03 0.62 -0.75 4.34 4.27 1n1sA1 ALA 448 HB3 0.01 0.07 -0.01 -0.04 1.41 1.44 1n1sA1 ASN 449 H 0.03 0.11 0.09 -0.55 8.53 8.22 1n1sA1 ASN 449 HA 0.04 0.02 0.34 -0.75 4.76 4.41 1n1sA1 ASN 449 HB2 0.05 0.07 -0.54 -0.04 2.88 2.42 1n1sA1 ASN 449 HB3 0.07 0.11 -0.09 -0.04 2.79 2.83 1n1sA1 ASN 449 HD21 0.02 -0.08 -0.01 -0.04 7.03 6.92 1n1sA1 ASN 449 HD22 0.02 0.43 -0.33 -0.04 7.74 7.82 1n1sA1 ALA 450 H 0.03 0.09 -0.08 -0.55 8.40 7.89 1n1sA1 ALA 450 HA -0.00 0.36 1.04 -0.75 4.34 4.99 1n1sA1 ALA 450 HB3 0.00 0.00 -0.21 -0.04 1.41 1.17 1n1sA1 GLU 451 H -0.24 0.55 0.33 -0.55 8.60 8.70 1n1sA1 GLU 451 HA -0.11 0.08 0.84 -0.75 4.29 4.34 1n1sA1 GLU 451 HB2 -0.07 0.01 -0.08 -0.04 2.09 1.90 1n1sA1 GLU 451 HB3 -0.12 0.03 0.09 -0.04 1.99 1.94 1n1sA1 GLU 451 HG2 -0.10 0.13 -0.24 -0.04 2.34 2.09 1n1sA1 GLU 451 HG3 -0.08 -0.05 0.05 -0.04 2.34 2.22 1n1sA1 ARG 452 H -0.14 0.09 0.15 -0.55 8.46 8.01 1n1sA1 ARG 452 HA -0.28 0.21 0.67 -0.75 4.34 4.19 1n1sA1 ARG 452 HB2 -0.13 -0.08 0.14 -0.04 1.90 1.79 1n1sA1 ARG 452 HB3 -0.21 0.10 0.08 -0.04 1.80 1.73 1n1sA1 ARG 452 HG2 -0.27 0.07 0.01 -0.04 1.67 1.44 1n1sA1 ARG 452 HG3 -0.17 -0.09 0.05 -0.04 1.67 1.42 1n1sA1 ARG 452 HD2 -0.15 0.05 0.05 -0.04 3.22 3.13 1n1sA1 ARG 452 HD3 -0.13 -0.08 0.07 -0.04 3.22 3.04 1n1sA1 VAL 453 H -0.19 0.65 0.26 -0.55 8.24 8.41 1n1sA1 VAL 453 HA -0.05 0.14 0.60 -0.75 4.13 4.07 1n1sA1 VAL 453 HB -0.04 0.03 0.01 -0.04 2.12 2.08 1n1sA1 VAL 453 HG13 -0.11 0.01 -0.24 -0.04 0.97 0.58 1n1sA1 VAL 453 HG23 -0.10 0.03 -0.54 -0.04 0.95 0.30 1n1sA1 PRO 454 HA 0.24 -0.01 0.52 -0.51 4.44 4.69 1n1sA1 PRO 454 HB2 0.03 0.03 0.07 -0.04 2.28 2.37 1n1sA1 PRO 454 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 1n1sA1 PRO 454 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 1n1sA1 PRO 454 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 1n1sA1 PRO 454 HD2 0.00 0.11 0.13 -0.04 3.68 3.89 1n1sA1 PRO 454 HD3 0.01 0.15 0.14 -0.04 3.65 3.90 1n1sA1 ASN 455 H 0.66 0.08 0.24 -0.55 8.53 8.96 1n1sA1 ASN 455 HA 0.21 -0.19 0.18 -0.75 4.76 4.20 1n1sA1 ASN 455 HB2 0.10 0.32 -0.13 -0.04 2.88 3.13 1n1sA1 ASN 455 HB3 0.13 -0.06 0.23 -0.04 2.79 3.05 1n1sA1 ASN 455 HD21 0.03 0.06 -0.08 -0.04 7.03 7.00 1n1sA1 ASN 455 HD22 0.06 0.19 -0.13 -0.04 7.74 7.81 1n1sA1 GLY 456 H 0.00 0.53 -0.33 -0.55 8.43 8.08 1n1sA1 GLY 456 HA2 0.09 0.09 0.36 -0.51 4.01 4.03 1n1sA1 GLY 456 HA3 0.08 0.18 0.57 -0.51 4.01 4.33 1n1sA1 LEU 457 H -0.40 0.64 0.30 -0.55 8.37 8.37 1n1sA1 LEU 457 HA -0.51 0.23 1.03 -0.75 4.35 4.35 1n1sA1 LEU 457 HB2 -1.11 -0.02 -0.05 -0.04 1.64 0.41 1n1sA1 LEU 457 HB3 -0.88 0.01 -0.14 -0.04 1.64 0.58 1n1sA1 LEU 457 HG -1.71 -0.05 -0.48 -0.04 1.64 -0.64 1n1sA1 LEU 457 HD13 -0.76 -0.01 -0.24 -0.04 0.93 -0.12 1n1sA1 LEU 457 HD23 -0.52 0.03 -0.22 -0.04 0.89 0.14 1n1sA1 LYS 458 H -0.42 0.70 0.34 -0.55 8.42 8.49 1n1sA1 LYS 458 HA -0.38 0.15 1.06 -0.75 4.32 4.40 1n1sA1 LYS 458 HB2 -0.16 -0.03 -0.03 -0.04 1.87 1.61 1n1sA1 LYS 458 HB3 -0.18 -0.00 0.09 -0.04 1.79 1.66 1n1sA1 LYS 458 HG2 -0.08 0.02 -0.35 -0.04 1.46 1.01 1n1sA1 LYS 458 HG3 -0.07 0.03 -0.11 -0.04 1.46 1.27 1n1sA1 LYS 458 HD2 -0.05 -0.02 -0.10 -0.04 1.69 1.48 1n1sA1 LYS 458 HD3 -0.06 -0.02 -0.11 -0.04 1.68 1.45 1n1sA1 LYS 458 HE2 -0.00 0.01 -0.14 -0.04 2.99 2.82 1n1sA1 LYS 458 HE3 0.01 -0.01 -0.13 -0.04 2.99 2.82 1n1sA1 PHE 459 H -0.14 0.68 0.38 -0.55 8.34 8.71 1n1sA1 PHE 459 HA -0.03 0.26 1.02 -0.75 4.62 5.12 1n1sA1 PHE 459 HB2 0.03 0.07 0.20 -0.04 3.15 3.41 1n1sA1 PHE 459 HB3 0.02 -0.04 -0.09 -0.04 3.06 2.91 1n1sA1 PHE 459 HD2 0.01 0.10 -0.13 -0.04 7.28 7.22 1n1sA1 PHE 459 HE2 0.00 -0.02 -0.22 -0.04 7.38 7.10 1n1sA1 PHE 459 HZ 0.02 -0.03 -0.21 -0.04 7.32 7.07 1n1sA1 ASN 460 H 0.13 0.74 0.22 -0.55 8.53 9.08 1n1sA1 ASN 460 HA 0.09 0.03 0.59 -0.75 4.76 4.71 1n1sA1 ASN 460 HB2 0.04 0.06 -0.27 -0.04 2.88 2.67 1n1sA1 ASN 460 HB3 0.03 -0.02 0.00 -0.04 2.79 2.76 1n1sA1 ASN 460 HD21 0.03 -0.04 -0.05 -0.04 7.03 6.93 1n1sA1 ASN 460 HD22 0.03 0.02 -0.06 -0.04 7.74 7.69 1n1sA1 GLY 461 H 0.06 0.15 0.05 -0.55 8.43 8.14 1n1sA1 GLY 461 HA2 0.03 -0.03 0.31 -0.51 4.01 3.82 1n1sA1 GLY 461 HA3 0.04 0.21 0.83 -0.51 4.01 4.58 1n1sA1 VAL 462 H 0.02 0.08 0.11 -0.55 8.24 7.90 1n1sA1 VAL 462 HA 0.01 0.24 0.43 -0.75 4.13 4.06 1n1sA1 VAL 462 HB 0.01 -0.05 0.12 -0.04 2.12 2.15 1n1sA1 VAL 462 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 1n1sA1 VAL 462 HG23 0.01 0.01 0.04 -0.04 0.95 0.96 1n1sA1 GLY 463 H 0.00 0.76 0.31 -0.55 8.43 8.96 1n1sA1 GLY 463 HA2 -0.02 0.15 0.35 -0.51 4.01 3.98 1n1sA1 GLY 463 HA3 -0.01 0.08 0.47 -0.51 4.01 4.04 1n1sA1 GLY 464 H 0.02 0.41 -0.26 -0.55 8.43 8.05 1n1sA1 GLY 464 HA2 0.05 0.21 0.25 -0.51 4.01 4.01 1n1sA1 GLY 464 HA3 0.09 -0.06 0.18 -0.51 4.01 3.72 1n1sA1 GLY 465 H -0.20 0.50 0.31 -0.55 8.43 8.50 1n1sA1 GLY 465 HA2 -2.18 -0.01 0.32 -0.51 4.01 1.63 1n1sA1 GLY 465 HA3 -0.48 0.05 0.52 -0.51 4.01 3.58 1n1sA1 ALA 466 H -0.12 0.65 0.32 -0.55 8.40 8.70 1n1sA1 ALA 466 HA 0.10 0.36 1.03 -0.75 4.34 5.08 1n1sA1 ALA 466 HB3 0.38 -0.03 -0.15 -0.04 1.41 1.57 1n1sA1 VAL 467 H 0.13 0.69 0.29 -0.55 8.24 8.80 1n1sA1 VAL 467 HA 0.29 0.25 0.95 -0.75 4.13 4.86 1n1sA1 VAL 467 HB 0.06 -0.03 0.15 -0.04 2.12 2.27 1n1sA1 VAL 467 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.66 1n1sA1 VAL 467 HG23 -0.01 0.01 -0.22 -0.04 0.95 0.69 1n1sA1 TRP 468 H 0.46 0.78 0.21 -0.55 7.97 8.87 1n1sA1 TRP 468 HA 0.13 0.20 0.78 -0.75 4.62 4.97 1n1sA1 TRP 468 HB2 0.15 -0.00 -0.03 -0.04 3.23 3.31 1n1sA1 TRP 468 HB3 0.34 -0.13 0.15 -0.04 3.23 3.55 1n1sA1 TRP 468 HD1 0.12 0.20 -0.21 -0.04 7.22 7.29 1n1sA1 TRP 468 HE1 0.17 0.47 -0.01 -0.04 10.20 10.79 1n1sA1 TRP 468 HE3 -0.11 -0.01 -0.12 -0.04 7.59 7.31 1n1sA1 TRP 468 HZ2 0.10 -0.16 -0.09 -0.04 7.44 7.24 1n1sA1 TRP 468 HZ3 -0.24 0.02 -0.30 -0.04 7.13 6.56 1n1sA1 TRP 468 HH2 -0.08 0.03 -0.45 -0.04 7.19 6.65 1n1sA1 PRO 469 HA 0.08 -0.01 0.31 -0.51 4.44 4.31 1n1sA1 PRO 469 HB2 -0.03 0.01 -0.32 -0.04 2.28 1.90 1n1sA1 PRO 469 HB3 0.03 0.03 -0.11 -0.04 2.02 1.93 1n1sA1 PRO 469 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 1n1sA1 PRO 469 HG3 0.07 0.06 0.02 -0.04 2.03 2.14 1n1sA1 PRO 469 HD2 0.44 0.20 0.21 -0.04 3.68 4.49 1n1sA1 PRO 469 HD3 0.23 0.22 0.18 -0.04 3.65 4.24 1n1sA1 VAL 470 H -0.06 0.45 0.18 -0.55 8.24 8.27 1n1sA1 VAL 470 HA -0.17 0.12 0.67 -0.75 4.13 4.00 1n1sA1 VAL 470 HB -0.29 -0.05 -0.46 -0.04 2.12 1.29 1n1sA1 VAL 470 HG13 -0.30 0.01 -0.18 -0.04 0.97 0.46 1n1sA1 VAL 470 HG23 -0.65 0.01 -0.24 -0.04 0.95 0.02 1n1sA1 ALA 471 H -0.13 0.54 0.20 -0.55 8.40 8.46 1n1sA1 ALA 471 HA -0.10 0.10 0.41 -0.75 4.34 4.00 1n1sA1 ALA 471 HB3 -0.07 -0.01 0.04 -0.04 1.41 1.33 1n1sA1 ARG 472 H -0.05 0.35 -0.12 -0.55 8.46 8.08 1n1sA1 ARG 472 HA -0.04 0.07 0.35 -0.75 4.34 3.97 1n1sA1 ARG 472 HB2 -0.01 -0.07 0.05 -0.04 1.90 1.83 1n1sA1 ARG 472 HB3 -0.03 0.02 0.04 -0.04 1.80 1.79 1n1sA1 ARG 472 HG2 -0.04 -0.00 -0.02 -0.04 1.67 1.57 1n1sA1 ARG 472 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.62 1n1sA1 ARG 472 HD2 -0.13 -0.01 -0.15 -0.04 3.22 2.89 1n1sA1 ARG 472 HD3 -0.09 0.00 -0.08 -0.04 3.22 3.02 1n1sA1 GLN 473 H -0.09 0.49 -0.77 -0.55 8.47 7.56 1n1sA1 GLN 473 HA -0.05 0.01 0.47 -0.75 4.36 4.03 1n1sA1 GLN 473 HB2 -0.14 0.09 -0.01 -0.04 2.15 2.05 1n1sA1 GLN 473 HB3 -0.11 0.03 0.08 -0.04 2.02 1.98 1n1sA1 GLN 473 HG2 -0.14 -0.04 -0.02 -0.04 2.40 2.15 1n1sA1 GLN 473 HG3 -0.17 0.04 -0.32 -0.04 2.39 1.89 1n1sA1 GLN 473 HE21 -1.11 -0.15 -0.03 -0.04 6.97 5.64 1n1sA1 GLN 473 HE22 -0.59 0.59 0.10 -0.04 7.69 7.75 1n1sA1 GLY 474 H -0.06 0.53 -0.32 -0.55 8.43 8.04 1n1sA1 GLY 474 HA2 -0.04 0.01 0.20 -0.51 4.01 3.67 1n1sA1 GLY 474 HA3 -0.03 0.01 0.56 -0.51 4.01 4.04 1n1sA1 GLN 475 H -0.02 0.09 0.14 -0.55 8.47 8.13 1n1sA1 GLN 475 HA -0.04 0.14 0.38 -0.75 4.36 4.08 1n1sA1 GLN 475 HB2 -0.00 -0.06 0.09 -0.04 2.15 2.14 1n1sA1 GLN 475 HB3 0.02 -0.05 0.10 -0.04 2.02 2.04 1n1sA1 GLN 475 HG2 0.01 -0.00 -0.34 -0.04 2.40 2.02 1n1sA1 GLN 475 HG3 -0.01 0.12 -0.24 -0.04 2.39 2.21 1n1sA1 GLN 475 HE21 0.08 0.43 -0.04 -0.04 6.97 7.39 1n1sA1 GLN 475 HE22 0.04 0.00 -0.31 -0.04 7.69 7.37 1n1sA1 THR 476 H -0.02 0.09 -0.11 -0.55 8.28 7.69 1n1sA1 THR 476 HA -0.21 0.31 0.75 -0.75 4.39 4.48 1n1sA1 THR 476 HB 0.05 -0.02 0.07 -0.04 4.32 4.38 1n1sA1 THR 476 HG23 -0.48 -0.02 -0.23 -0.04 1.22 0.45 1n1sA1 ARG 477 H -0.32 0.73 0.19 -0.55 8.46 8.50 1n1sA1 ARG 477 HA -0.20 0.11 0.67 -0.75 4.34 4.16 1n1sA1 ARG 477 HB2 -0.20 0.17 0.17 -0.04 1.90 2.00 1n1sA1 ARG 477 HB3 -0.18 -0.14 -0.05 -0.04 1.80 1.39 1n1sA1 ARG 477 HG2 -0.13 -0.01 -0.22 -0.04 1.67 1.27 1n1sA1 ARG 477 HG3 -0.14 0.14 -0.44 -0.04 1.67 1.19 1n1sA1 ARG 477 HD2 -0.11 0.02 -0.01 -0.04 3.22 3.08 1n1sA1 ARG 477 HD3 -0.11 -0.14 -0.04 -0.04 3.22 2.89 1n1sA1 ARG 478 H -0.26 0.30 0.02 -0.55 8.46 7.97 1n1sA1 ARG 478 HA -0.32 0.10 0.27 -0.75 4.34 3.64 1n1sA1 ARG 478 HB2 -0.27 0.04 0.04 -0.04 1.90 1.67 1n1sA1 ARG 478 HB3 -0.09 -0.01 0.08 -0.04 1.80 1.74 1n1sA1 ARG 478 HG2 -0.31 -0.05 -0.14 -0.04 1.67 1.13 1n1sA1 ARG 478 HG3 -0.21 0.03 -0.17 -0.04 1.67 1.28 1n1sA1 ARG 478 HD2 0.08 0.22 0.04 -0.04 3.22 3.52 1n1sA1 ARG 478 HD3 0.20 -0.10 -0.15 -0.04 3.22 3.13 1n1sA1 TYR 479 H -0.18 0.13 -0.32 -0.55 8.29 7.37 1n1sA1 TYR 479 HA -0.45 0.23 0.78 -0.75 4.56 4.36 1n1sA1 TYR 479 HB2 -0.35 0.05 0.06 -0.04 3.06 2.78 1n1sA1 TYR 479 HB3 -0.58 -0.06 0.12 -0.04 2.98 2.42 1n1sA1 TYR 479 HD2 -0.22 0.14 -0.30 -0.04 7.15 6.73 1n1sA1 TYR 479 HE2 -0.87 0.00 -0.11 -0.04 6.85 5.83 1n1sA1 GLN 480 H -0.18 0.45 -0.45 -0.55 8.47 7.75 1n1sA1 GLN 480 HA -0.19 -0.01 0.30 -0.75 4.36 3.70 1n1sA1 GLN 480 HB2 -0.17 0.09 0.00 -0.04 2.15 2.03 1n1sA1 GLN 480 HB3 -0.16 0.06 -0.10 -0.04 2.02 1.78 1n1sA1 GLN 480 HG2 -0.07 0.09 -0.14 -0.04 2.40 2.25 1n1sA1 GLN 480 HG3 -0.08 -0.03 -0.25 -0.04 2.39 1.99 1n1sA1 GLN 480 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.89 1n1sA1 GLN 480 HE22 -0.06 -0.02 -0.06 -0.04 7.69 7.51 1n1sA1 PHE 481 H -0.06 0.17 -0.44 -0.55 8.34 7.45 1n1sA1 PHE 481 HA -0.01 0.29 0.40 -0.75 4.62 4.55 1n1sA1 PHE 481 HB2 0.01 0.02 0.07 -0.04 3.15 3.21 1n1sA1 PHE 481 HB3 -0.06 0.03 -0.22 -0.04 3.06 2.77 1n1sA1 PHE 481 HD2 -0.03 0.21 -0.12 -0.04 7.28 7.30 1n1sA1 PHE 481 HE2 -0.13 0.05 0.01 -0.04 7.38 7.26 1n1sA1 PHE 481 HZ -0.58 -0.09 -0.13 -0.04 7.32 6.48 1n1sA1 ALA 482 H -0.84 0.48 -0.47 -0.55 8.40 7.02 1n1sA1 ALA 482 HA 0.19 0.25 0.17 -0.75 4.34 4.20 1n1sA1 ALA 482 HB3 -0.40 -0.02 -0.02 -0.04 1.41 0.93 1n1sA1 ASN 483 H -0.07 0.43 -0.35 -0.55 8.53 7.99 1n1sA1 ASN 483 HA 0.04 -0.02 0.38 -0.75 4.76 4.41 1n1sA1 ASN 483 HB2 -0.01 0.13 0.03 -0.04 2.88 2.99 1n1sA1 ASN 483 HB3 0.01 0.04 0.02 -0.04 2.79 2.82 1n1sA1 ASN 483 HD21 -0.12 -0.11 0.00 -0.04 7.03 6.77 1n1sA1 ASN 483 HD22 -0.09 0.17 0.07 -0.04 7.74 7.86 1n1sA1 TYR 484 H 0.20 0.47 -0.33 -0.55 8.29 8.07 1n1sA1 TYR 484 HA 0.01 0.05 0.73 -0.75 4.56 4.60 1n1sA1 TYR 484 HB2 -0.00 -0.04 -0.01 -0.04 3.06 2.96 1n1sA1 TYR 484 HB3 0.05 0.27 0.08 -0.04 2.98 3.34 1n1sA1 TYR 484 HD2 0.01 0.08 -0.07 -0.04 7.15 7.12 1n1sA1 TYR 484 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.79 1n1sA1 ARG 485 H 0.22 0.63 0.14 -0.55 8.46 8.90 1n1sA1 ARG 485 HA -0.11 0.17 0.40 -0.75 4.34 4.04 1n1sA1 ARG 485 HB2 -0.15 -0.03 0.09 -0.04 1.90 1.77 1n1sA1 ARG 485 HB3 -0.39 -0.02 -0.06 -0.04 1.80 1.28 1n1sA1 ARG 485 HG2 0.12 -0.01 -0.09 -0.04 1.67 1.64 1n1sA1 ARG 485 HG3 0.04 0.06 -0.48 -0.04 1.67 1.25 1n1sA1 ARG 485 HD2 -0.11 -0.17 0.01 -0.04 3.22 2.91 1n1sA1 ARG 485 HD3 -0.28 -0.06 -0.05 -0.04 3.22 2.78 1n1sA1 PHE 486 H -0.27 0.50 0.30 -0.55 8.34 8.32 1n1sA1 PHE 486 HA 0.10 0.18 0.45 -0.75 4.62 4.60 1n1sA1 PHE 486 HB2 0.10 0.02 0.15 -0.04 3.15 3.38 1n1sA1 PHE 486 HB3 0.19 0.09 -0.09 -0.04 3.06 3.21 1n1sA1 PHE 486 HD2 -0.00 0.15 -0.32 -0.04 7.28 7.07 1n1sA1 PHE 486 HE2 0.02 -0.01 -0.16 -0.04 7.38 7.18 1n1sA1 PHE 486 HZ 0.08 -0.03 -0.14 -0.04 7.32 7.19 1n1sA1 THR 487 H 0.22 0.47 0.39 -0.55 8.28 8.82 1n1sA1 THR 487 HA 0.01 0.33 0.96 -0.75 4.39 4.93 1n1sA1 THR 487 HB 0.06 -0.07 0.22 -0.04 4.32 4.49 1n1sA1 THR 487 HG23 -0.08 0.00 -0.08 -0.04 1.22 1.02 1n1sA1 LEU 488 H 0.14 0.64 0.35 -0.55 8.37 8.95 1n1sA1 LEU 488 HA -0.03 0.31 1.15 -0.75 4.35 5.02 1n1sA1 LEU 488 HB2 -0.33 -0.02 -0.02 -0.04 1.64 1.22 1n1sA1 LEU 488 HB3 0.01 -0.07 0.13 -0.04 1.64 1.67 1n1sA1 LEU 488 HG -0.09 0.05 -0.18 -0.04 1.64 1.38 1n1sA1 LEU 488 HD13 -0.29 0.04 -0.04 -0.04 0.93 0.60 1n1sA1 LEU 488 HD23 -0.31 -0.02 -0.07 -0.04 0.89 0.45 1n1sA1 VAL 489 H 0.03 0.65 0.44 -0.55 8.24 8.82 1n1sA1 VAL 489 HA -0.08 0.30 1.13 -0.75 4.13 4.73 1n1sA1 VAL 489 HB 0.08 -0.07 0.19 -0.04 2.12 2.29 1n1sA1 VAL 489 HG13 -0.04 0.02 -0.03 -0.04 0.97 0.88 1n1sA1 VAL 489 HG23 0.08 -0.01 -0.18 -0.04 0.95 0.80 1n1sA1 ALA 490 H -0.17 0.60 0.46 -0.55 8.40 8.74 1n1sA1 ALA 490 HA 0.04 0.35 0.58 -0.75 4.34 4.56 1n1sA1 ALA 490 HB3 0.03 -0.00 -0.03 -0.04 1.41 1.36 1n1sA1 THR 491 H 0.11 0.70 0.35 -0.55 8.28 8.89 1n1sA1 THR 491 HA 0.12 0.19 1.10 -0.75 4.39 5.05 1n1sA1 THR 491 HB 0.14 -0.00 0.17 -0.04 4.32 4.58 1n1sA1 THR 491 HG23 0.13 -0.01 -0.10 -0.04 1.22 1.20 1n1sA1 VAL 492 H 0.14 0.65 0.41 -0.55 8.24 8.90 1n1sA1 VAL 492 HA 0.10 0.38 1.26 -0.75 4.13 5.12 1n1sA1 VAL 492 HB 0.07 0.01 0.01 -0.04 2.12 2.17 1n1sA1 VAL 492 HG13 0.07 -0.00 -0.31 -0.04 0.97 0.69 1n1sA1 VAL 492 HG23 0.16 0.01 -0.15 -0.04 0.95 0.93 1n1sA1 THR 493 H 0.05 0.55 0.38 -0.55 8.28 8.71 1n1sA1 THR 493 HA 0.10 0.33 0.54 -0.75 4.39 4.61 1n1sA1 THR 493 HB 0.08 -0.02 -0.16 -0.04 4.32 4.18 1n1sA1 THR 493 HG23 0.05 0.02 -0.33 -0.04 1.22 0.92 1n1sA1 ILE 494 H -0.06 0.26 0.11 -0.55 8.25 8.00 1n1sA1 ILE 494 HA -0.28 0.16 0.93 -0.75 4.18 4.24 1n1sA1 ILE 494 HB -0.59 -0.03 0.07 -0.04 1.89 1.29 1n1sA1 ILE 494 HG12 -1.09 0.05 -0.11 -0.04 1.49 0.29 1n1sA1 ILE 494 HG13 -0.53 -0.06 -0.20 -0.04 1.21 0.38 1n1sA1 ILE 494 HG23 -0.58 0.00 -0.14 -0.04 0.93 0.17 1n1sA1 ILE 494 HD13 -2.16 0.01 -0.14 -0.04 0.88 -1.46 1n1sA1 ASP 495 H -0.04 0.72 0.38 -0.55 8.40 8.92 1n1sA1 ASP 495 HA 0.11 0.06 0.66 -0.75 4.63 4.71 1n1sA1 ASP 495 HB2 0.06 0.06 -0.11 -0.04 2.71 2.68 1n1sA1 ASP 495 HB3 0.11 -0.03 -0.03 -0.04 2.70 2.72 1n1sA1 GLU 496 H 0.05 0.39 0.20 -0.55 8.60 8.69 1n1sA1 GLU 496 HA 0.08 0.11 0.71 -0.75 4.29 4.43 1n1sA1 GLU 496 HB2 0.10 -0.02 0.03 -0.04 2.09 2.15 1n1sA1 GLU 496 HB3 0.09 0.03 0.08 -0.04 1.99 2.14 1n1sA1 GLU 496 HG2 0.10 0.13 -0.10 -0.04 2.34 2.44 1n1sA1 GLU 496 HG3 0.09 -0.12 -0.47 -0.04 2.34 1.80 1n1sA1 LEU 497 H 0.10 0.09 0.10 -0.55 8.37 8.11 1n1sA1 LEU 497 HA 0.30 0.08 0.43 -0.75 4.35 4.41 1n1sA1 LEU 497 HB2 0.08 -0.06 0.09 -0.04 1.64 1.70 1n1sA1 LEU 497 HB3 0.10 0.17 0.02 -0.04 1.64 1.89 1n1sA1 LEU 497 HG 0.06 -0.08 0.05 -0.04 1.64 1.63 1n1sA1 LEU 497 HD13 -0.01 0.02 0.05 -0.04 0.93 0.94 1n1sA1 LEU 497 HD23 0.05 0.01 -0.01 -0.04 0.89 0.91 1n1sA1 PRO 498 HA 0.09 0.12 0.50 -0.51 4.44 4.64 1n1sA1 PRO 498 HB2 -0.04 -0.12 -0.34 -0.04 2.28 1.73 1n1sA1 PRO 498 HB3 -0.01 0.04 -0.10 -0.04 2.02 1.91 1n1sA1 PRO 498 HG2 0.08 0.04 -0.39 -0.04 2.03 1.73 1n1sA1 PRO 498 HG3 -0.01 0.08 -0.30 -0.04 2.03 1.76 1n1sA1 PRO 498 HD2 0.28 0.10 -0.06 -0.04 3.68 3.96 1n1sA1 PRO 498 HD3 0.56 0.16 0.06 -0.04 3.65 4.40 1n1sA1 LYS 499 H 0.02 0.11 0.07 -0.55 8.42 8.07 1n1sA1 LYS 499 HA 0.02 0.13 0.49 -0.75 4.32 4.21 1n1sA1 LYS 499 HB2 0.02 0.03 0.11 -0.04 1.87 1.98 1n1sA1 LYS 499 HB3 0.00 -0.06 0.11 -0.04 1.79 1.80 1n1sA1 LYS 499 HG2 0.00 0.00 -0.16 -0.04 1.46 1.26 1n1sA1 LYS 499 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 1n1sA1 LYS 499 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1n1sA1 LYS 499 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 1n1sA1 LYS 499 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1n1sA1 LYS 499 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1n1sA1 GLY 500 H -0.01 0.04 -0.17 -0.55 8.43 7.74 1n1sA1 GLY 500 HA2 -0.00 0.18 0.80 -0.51 4.01 4.48 1n1sA1 GLY 500 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.82 1n1sA1 THR 501 H -0.04 0.19 0.19 -0.55 8.28 8.07 1n1sA1 THR 501 HA -0.10 0.35 1.01 -0.75 4.39 4.89 1n1sA1 THR 501 HB -0.04 -0.04 0.03 -0.04 4.32 4.23 1n1sA1 THR 501 HG23 -0.04 0.03 -0.12 -0.04 1.22 1.05 1n1sA1 SER 502 H -0.43 0.58 0.34 -0.55 8.46 8.40 1n1sA1 SER 502 HA -0.14 0.14 0.66 -0.75 4.49 4.39 1n1sA1 SER 502 HB2 -0.24 -0.09 -0.28 -0.04 3.95 3.30 1n1sA1 SER 502 HB3 -0.68 0.02 -0.04 -0.04 3.93 3.18 1n1sA1 PRO 503 HA 0.12 0.05 0.59 -0.51 4.44 4.69 1n1sA1 PRO 503 HB2 0.13 0.30 -0.17 -0.04 2.28 2.50 1n1sA1 PRO 503 HB3 -0.01 -0.00 -0.02 -0.04 2.02 1.94 1n1sA1 PRO 503 HG2 -0.03 0.05 -0.00 -0.04 2.03 2.00 1n1sA1 PRO 503 HG3 -0.10 0.04 -0.01 -0.04 2.03 1.92 1n1sA1 PRO 503 HD2 -0.02 0.03 0.14 -0.04 3.68 3.79 1n1sA1 PRO 503 HD3 -0.06 0.12 0.13 -0.04 3.65 3.80 1n1sA1 LEU 504 H 0.28 0.30 0.33 -0.55 8.37 8.73 1n1sA1 LEU 504 HA 0.25 0.09 0.91 -0.75 4.35 4.85 1n1sA1 LEU 504 HB2 0.38 -0.03 -0.20 -0.04 1.64 1.75 1n1sA1 LEU 504 HB3 0.22 0.19 0.03 -0.04 1.64 2.04 1n1sA1 LEU 504 HG 0.09 0.01 -0.29 -0.04 1.64 1.41 1n1sA1 LEU 504 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.89 1n1sA1 LEU 504 HD23 0.09 -0.01 -0.19 -0.04 0.89 0.74 1n1sA1 LEU 505 H 0.13 0.37 0.34 -0.55 8.37 8.67 1n1sA1 LEU 505 HA -0.13 0.36 0.83 -0.75 4.35 4.65 1n1sA1 LEU 505 HB2 0.01 0.04 -0.30 -0.04 1.64 1.35 1n1sA1 LEU 505 HB3 -0.05 -0.08 -0.02 -0.04 1.64 1.45 1n1sA1 LEU 505 HG -0.11 -0.01 -0.08 -0.04 1.64 1.41 1n1sA1 LEU 505 HD13 -0.01 0.05 0.06 -0.04 0.93 0.99 1n1sA1 LEU 505 HD23 -0.05 -0.02 -0.22 -0.04 0.89 0.56 1n1sA1 GLY 506 H -0.67 0.54 0.37 -0.55 8.43 8.13 1n1sA1 GLY 506 HA2 -0.18 0.09 0.48 -0.51 4.01 3.88 1n1sA1 GLY 506 HA3 -0.53 0.03 0.65 -0.51 4.01 3.65 1n1sA1 ALA 507 H 0.02 0.66 0.39 -0.55 8.40 8.92 1n1sA1 ALA 507 HA -0.16 0.22 1.11 -0.75 4.34 4.76 1n1sA1 ALA 507 HB3 -0.03 -0.02 0.08 -0.04 1.41 1.40 1n1sA1 GLY 508 H -0.32 0.64 0.31 -0.55 8.43 8.51 1n1sA1 GLY 508 HA2 0.01 0.17 0.78 -0.51 4.01 4.46 1n1sA1 GLY 508 HA3 -0.19 0.05 0.29 -0.51 4.01 3.65 1n1sA1 LEU 509 H -0.00 0.74 0.24 -0.55 8.37 8.80 1n1sA1 LEU 509 HA -0.04 0.02 1.07 -0.75 4.35 4.64 1n1sA1 LEU 509 HB2 0.00 0.02 -0.13 -0.04 1.64 1.49 1n1sA1 LEU 509 HB3 -0.01 0.13 -0.03 -0.04 1.64 1.70 1n1sA1 LEU 509 HG -0.00 -0.13 -0.41 -0.04 1.64 1.07 1n1sA1 LEU 509 HD13 0.01 0.01 -0.28 -0.04 0.93 0.63 1n1sA1 LEU 509 HD23 -0.01 -0.02 -0.22 -0.04 0.89 0.59 1n1sA1 GLU 510 H -0.02 0.59 0.28 -0.55 8.60 8.90 1n1sA1 GLU 510 HA 0.01 0.03 0.50 -0.75 4.29 4.07 1n1sA1 GLU 510 HB2 -0.02 0.04 0.08 -0.04 2.09 2.15 1n1sA1 GLU 510 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 1n1sA1 GLU 510 HG2 -0.02 -0.06 -0.16 -0.04 2.34 2.06 1n1sA1 GLU 510 HG3 -0.03 0.02 -0.10 -0.04 2.34 2.19 1n1sA1 GLY 511 H -0.00 0.05 0.10 -0.55 8.43 8.03 1n1sA1 GLY 511 HA2 -0.00 -0.04 0.30 -0.51 4.01 3.76 1n1sA1 GLY 511 HA3 -0.00 0.22 0.79 -0.51 4.01 4.51 1n1sA1 PRO 512 HA -0.00 0.02 0.39 -0.51 4.44 4.34 1n1sA1 PRO 512 HB2 -0.00 0.02 -0.05 -0.04 2.28 2.21 1n1sA1 PRO 512 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 1n1sA1 PRO 512 HG2 0.00 0.05 0.06 -0.04 2.03 2.09 1n1sA1 PRO 512 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 1n1sA1 PRO 512 HD2 -0.00 0.15 0.21 -0.04 3.68 3.99 1n1sA1 PRO 512 HD3 -0.00 0.09 0.16 -0.04 3.65 3.86 1n1sA1 GLY 513 H -0.00 0.07 0.18 -0.55 8.43 8.12 1n1sA1 GLY 513 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.79 1n1sA1 GLY 513 HA3 -0.00 0.09 0.62 -0.51 4.01 4.21 1n1sA1 ASP 514 H -0.01 0.15 -0.06 -0.55 8.40 7.93 1n1sA1 ASP 514 HA -0.01 0.19 0.60 -0.75 4.63 4.67 1n1sA1 ASP 514 HB2 -0.02 -0.00 -0.20 -0.04 2.71 2.44 1n1sA1 ASP 514 HB3 -0.02 -0.04 0.06 -0.04 2.70 2.66 1n1sA1 ALA 515 H 0.00 0.28 -0.11 -0.55 8.40 8.03 1n1sA1 ALA 515 HA 0.01 0.08 0.51 -0.75 4.34 4.18 1n1sA1 ALA 515 HB3 0.01 0.04 -0.02 -0.04 1.41 1.39 1n1sA1 LYS 516 H 0.02 0.27 0.14 -0.55 8.42 8.30 1n1sA1 LYS 516 HA 0.05 0.11 0.97 -0.75 4.32 4.70 1n1sA1 LYS 516 HB2 0.06 0.02 -0.05 -0.04 1.87 1.86 1n1sA1 LYS 516 HB3 0.12 -0.03 -0.14 -0.04 1.79 1.69 1n1sA1 LYS 516 HG2 0.22 -0.03 -0.22 -0.04 1.46 1.39 1n1sA1 LYS 516 HG3 0.01 0.07 -0.48 -0.04 1.46 1.01 1n1sA1 LYS 516 HD2 0.07 -0.02 -0.16 -0.04 1.69 1.54 1n1sA1 LYS 516 HD3 -0.06 -0.03 -0.18 -0.04 1.68 1.36 1n1sA1 LYS 516 HE2 -0.02 0.11 -0.09 -0.04 2.99 2.95 1n1sA1 LYS 516 HE3 -0.03 -0.05 -0.10 -0.04 2.99 2.77 1n1sA1 LEU 517 H 0.05 0.59 0.21 -0.55 8.37 8.68 1n1sA1 LEU 517 HA 0.05 0.14 0.69 -0.75 4.35 4.48 1n1sA1 LEU 517 HB2 0.04 -0.05 -0.07 -0.04 1.64 1.53 1n1sA1 LEU 517 HB3 0.10 -0.00 0.08 -0.04 1.64 1.77 1n1sA1 LEU 517 HG 0.12 0.00 -0.28 -0.04 1.64 1.44 1n1sA1 LEU 517 HD13 0.05 0.00 -0.09 -0.04 0.93 0.85 1n1sA1 LEU 517 HD23 0.15 -0.01 -0.14 -0.04 0.89 0.85 1n1sA1 LEU 518 H 0.10 0.23 0.18 -0.55 8.37 8.34 1n1sA1 LEU 518 HA 0.03 0.35 0.74 -0.75 4.35 4.71 1n1sA1 LEU 518 HB2 0.09 0.11 -0.23 -0.04 1.64 1.57 1n1sA1 LEU 518 HB3 0.24 -0.10 -0.04 -0.04 1.64 1.69 1n1sA1 LEU 518 HG 0.05 -0.04 -0.19 -0.04 1.64 1.42 1n1sA1 LEU 518 HD13 0.02 0.06 0.02 -0.04 0.93 0.99 1n1sA1 LEU 518 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.73 1n1sA1 GLY 519 H -0.08 0.59 0.38 -0.55 8.43 8.76 1n1sA1 GLY 519 HA2 -0.03 0.11 0.72 -0.51 4.01 4.31 1n1sA1 GLY 519 HA3 0.07 -0.00 0.42 -0.51 4.01 4.00 1n1sA1 LEU 520 H 0.03 0.73 0.41 -0.55 8.37 9.01 1n1sA1 LEU 520 HA -0.01 0.14 0.87 -0.75 4.35 4.61 1n1sA1 LEU 520 HB2 -0.11 0.00 -0.10 -0.04 1.64 1.40 1n1sA1 LEU 520 HB3 -0.03 -0.05 0.11 -0.04 1.64 1.63 1n1sA1 LEU 520 HG 0.13 0.04 -0.28 -0.04 1.64 1.50 1n1sA1 LEU 520 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1n1sA1 LEU 520 HD23 -0.63 -0.01 -0.11 -0.04 0.89 0.09 1n1sA1 SER 521 H 0.13 0.68 0.16 -0.55 8.46 8.89 1n1sA1 SER 521 HA 0.20 0.09 0.91 -0.75 4.49 4.94 1n1sA1 SER 521 HB2 0.07 0.11 0.01 -0.04 3.95 4.10 1n1sA1 SER 521 HB3 -0.01 0.01 0.03 -0.04 3.93 3.91 1n1sA1 TYR 522 H -0.22 0.54 0.34 -0.55 8.29 8.40 1n1sA1 TYR 522 HA 0.23 0.21 0.82 -0.75 4.56 5.07 1n1sA1 TYR 522 HB2 -0.17 0.03 0.03 -0.04 3.06 2.91 1n1sA1 TYR 522 HB3 -0.20 0.00 -0.16 -0.04 2.98 2.58 1n1sA1 TYR 522 HD2 0.11 -0.00 -0.24 -0.04 7.15 6.97 1n1sA1 TYR 522 HE2 0.04 0.14 -0.23 -0.04 6.85 6.76 1n1sA1 ASP 523 H 0.44 0.39 0.24 -0.55 8.40 8.93 1n1sA1 ASP 523 HA 0.04 0.32 1.17 -0.75 4.63 5.40 1n1sA1 ASP 523 HB2 0.03 0.05 0.14 -0.04 2.71 2.89 1n1sA1 ASP 523 HB3 0.05 0.02 -0.19 -0.04 2.70 2.54 1n1sA1 LYS 524 H 0.03 0.43 0.20 -0.55 8.42 8.52 1n1sA1 LYS 524 HA 0.06 0.10 0.38 -0.75 4.32 4.11 1n1sA1 LYS 524 HB2 0.00 -0.02 0.11 -0.04 1.87 1.93 1n1sA1 LYS 524 HB3 0.02 0.15 -0.16 -0.04 1.79 1.76 1n1sA1 LYS 524 HG2 -0.00 -0.05 0.09 -0.04 1.46 1.46 1n1sA1 LYS 524 HG3 -0.02 -0.05 -0.18 -0.04 1.46 1.17 1n1sA1 LYS 524 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 1n1sA1 LYS 524 HD3 -0.00 0.25 0.17 -0.04 1.68 2.06 1n1sA1 LYS 524 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.94 1n1sA1 LYS 524 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 1n1sA1 ASN 525 H -0.05 0.02 -0.38 -0.55 8.53 7.58 1n1sA1 ASN 525 HA -0.13 0.19 0.70 -0.75 4.76 4.76 1n1sA1 ASN 525 HB2 -0.08 -0.04 -0.03 -0.04 2.88 2.69 1n1sA1 ASN 525 HB3 -0.11 0.04 0.11 -0.04 2.79 2.80 1n1sA1 ASN 525 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 1n1sA1 ASN 525 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.66 1n1sA1 ARG 526 H -0.30 0.39 -0.36 -0.55 8.46 7.64 1n1sA1 ARG 526 HA -1.89 0.06 0.29 -0.75 4.34 2.05 1n1sA1 ARG 526 HB2 -0.65 0.14 -0.02 -0.04 1.90 1.33 1n1sA1 ARG 526 HB3 -1.38 0.15 0.33 -0.04 1.80 0.85 1n1sA1 ARG 526 HG2 -1.44 -0.02 -0.01 -0.04 1.67 0.16 1n1sA1 ARG 526 HG3 -0.53 0.03 -0.15 -0.04 1.67 0.99 1n1sA1 ARG 526 HD2 -0.54 0.11 0.15 -0.04 3.22 2.89 1n1sA1 ARG 526 HD3 -0.31 -0.09 0.03 -0.04 3.22 2.81 1n1sA1 GLN 527 H -0.18 -0.05 -0.17 -0.55 8.47 7.52 1n1sA1 GLN 527 HA -0.28 0.27 0.77 -0.75 4.36 4.37 1n1sA1 GLN 527 HB2 -0.00 -0.15 -0.10 -0.04 2.15 1.86 1n1sA1 GLN 527 HB3 0.04 0.06 -0.05 -0.04 2.02 2.02 1n1sA1 GLN 527 HG2 -0.15 0.29 -0.13 -0.04 2.40 2.36 1n1sA1 GLN 527 HG3 -0.13 -0.08 -0.27 -0.04 2.39 1.87 1n1sA1 GLN 527 HE21 0.01 -0.07 -0.14 -0.04 6.97 6.73 1n1sA1 GLN 527 HE22 -0.01 0.41 -0.12 -0.04 7.69 7.94 1n1sA1 TRP 528 H 0.21 0.62 0.19 -0.55 7.97 8.44 1n1sA1 TRP 528 HA 0.25 0.13 0.79 -0.75 4.62 5.03 1n1sA1 TRP 528 HB2 0.09 0.07 0.11 -0.04 3.23 3.47 1n1sA1 TRP 528 HB3 0.06 -0.01 0.01 -0.04 3.23 3.25 1n1sA1 TRP 528 HD1 0.08 -0.03 -0.02 -0.04 7.22 7.21 1n1sA1 TRP 528 HE1 -0.07 0.05 -0.08 -0.04 10.20 10.06 1n1sA1 TRP 528 HE3 -0.04 0.18 -0.02 -0.04 7.59 7.68 1n1sA1 TRP 528 HZ2 -1.16 -0.00 -0.07 -0.04 7.44 6.16 1n1sA1 TRP 528 HZ3 -0.39 -0.01 -0.20 -0.04 7.13 6.50 1n1sA1 TRP 528 HH2 -0.55 -0.00 -0.14 -0.04 7.19 6.46 1n1sA1 ARG 529 H 0.39 0.64 0.08 -0.55 8.46 9.02 1n1sA1 ARG 529 HA 0.14 0.29 0.62 -0.75 4.34 4.65 1n1sA1 ARG 529 HB2 0.13 -0.18 -0.17 -0.04 1.90 1.64 1n1sA1 ARG 529 HB3 0.08 0.08 -0.12 -0.04 1.80 1.79 1n1sA1 ARG 529 HG2 0.15 0.00 -0.76 -0.04 1.67 1.02 1n1sA1 ARG 529 HG3 0.09 -0.10 -0.38 -0.04 1.67 1.24 1n1sA1 ARG 529 HD2 0.05 0.07 -0.09 -0.04 3.22 3.20 1n1sA1 ARG 529 HD3 0.07 0.09 -0.21 -0.04 3.22 3.14 1n1sA1 PRO 530 HA -0.14 0.11 0.68 -0.51 4.44 4.58 1n1sA1 PRO 530 HB2 -0.79 0.04 -0.09 -0.04 2.28 1.41 1n1sA1 PRO 530 HB3 -0.17 -0.06 0.07 -0.04 2.02 1.82 1n1sA1 PRO 530 HG2 0.14 0.09 0.00 -0.04 2.03 2.22 1n1sA1 PRO 530 HG3 0.11 0.02 -0.01 -0.04 2.03 2.11 1n1sA1 PRO 530 HD2 0.12 0.35 0.03 -0.04 3.68 4.14 1n1sA1 PRO 530 HD3 0.17 0.00 -0.26 -0.04 3.65 3.52 1n1sA1 LEU 531 H -0.27 0.70 0.27 -0.55 8.37 8.52 1n1sA1 LEU 531 HA -0.10 0.20 0.74 -0.75 4.35 4.44 1n1sA1 LEU 531 HB2 -0.03 -0.19 0.01 -0.04 1.64 1.39 1n1sA1 LEU 531 HB3 -0.00 0.11 -0.12 -0.04 1.64 1.58 1n1sA1 LEU 531 HG -0.00 0.02 -0.35 -0.04 1.64 1.27 1n1sA1 LEU 531 HD13 0.08 -0.03 -0.20 -0.04 0.93 0.74 1n1sA1 LEU 531 HD23 0.01 0.05 -0.20 -0.04 0.89 0.70 1n1sA1 TYR 532 H 0.05 0.28 -0.14 -0.55 8.29 7.94 1n1sA1 TYR 532 HA 0.01 0.16 0.94 -0.75 4.56 4.92 1n1sA1 TYR 532 HB2 0.00 -0.02 0.10 -0.04 3.06 3.11 1n1sA1 TYR 532 HB3 -0.01 0.04 0.04 -0.04 2.98 3.01 1n1sA1 TYR 532 HD2 -0.01 0.02 -0.14 -0.04 7.15 6.98 1n1sA1 TYR 532 HE2 -0.04 -0.03 -0.14 -0.04 6.85 6.60 1n1sA1 GLY 533 H 0.06 0.17 -0.26 -0.55 8.43 7.86 1n1sA1 GLY 533 HA2 0.05 0.16 0.49 -0.51 4.01 4.20 1n1sA1 GLY 533 HA3 0.06 0.09 0.76 -0.51 4.01 4.41 1n1sA1 ALA 534 H 0.04 0.15 0.21 -0.55 8.40 8.25 1n1sA1 ALA 534 HA 0.03 0.08 0.37 -0.75 4.34 4.06 1n1sA1 ALA 534 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 1n1sA1 ALA 535 H 0.06 0.18 -0.37 -0.55 8.40 7.72 1n1sA1 ALA 535 HA 0.04 0.00 0.33 -0.75 4.34 3.95 1n1sA1 ALA 535 HB3 0.08 0.01 0.02 -0.04 1.41 1.48 1n1sA1 PRO 536 HA 0.03 0.02 0.45 -0.51 4.44 4.43 1n1sA1 PRO 536 HB2 0.03 0.01 -0.08 -0.04 2.28 2.20 1n1sA1 PRO 536 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1n1sA1 PRO 536 HG2 0.04 0.02 0.12 -0.04 2.03 2.16 1n1sA1 PRO 536 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 1n1sA1 PRO 536 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 1n1sA1 PRO 536 HD3 0.03 0.13 0.16 -0.04 3.65 3.93 1n1sA1 ALA 537 H 0.03 0.08 0.09 -0.55 8.40 8.05 1n1sA1 ALA 537 HA 0.05 0.23 0.42 -0.75 4.34 4.29 1n1sA1 ALA 537 HB3 0.03 -0.02 0.01 -0.04 1.41 1.38 1n1sA1 SER 538 H 0.08 0.38 0.21 -0.55 8.46 8.58 1n1sA1 SER 538 HA 0.05 0.02 0.40 -0.75 4.49 4.21 1n1sA1 SER 538 HB2 0.05 0.03 -0.03 -0.04 3.95 3.96 1n1sA1 SER 538 HB3 0.05 -0.05 0.03 -0.04 3.93 3.91 1n1sA1 PRO 539 HA 0.11 0.34 0.47 -0.51 4.44 4.85 1n1sA1 PRO 539 HB2 0.04 -0.02 -0.09 -0.04 2.28 2.17 1n1sA1 PRO 539 HB3 0.06 -0.03 -0.02 -0.04 2.02 1.98 1n1sA1 PRO 539 HG2 0.02 -0.02 0.05 -0.04 2.03 2.04 1n1sA1 PRO 539 HG3 0.03 0.02 0.05 -0.04 2.03 2.09 1n1sA1 PRO 539 HD2 0.04 0.04 0.16 -0.04 3.68 3.88 1n1sA1 PRO 539 HD3 0.04 0.15 0.24 -0.04 3.65 4.04 1n1sA1 THR 540 H 0.17 0.62 0.35 -0.55 8.28 8.87 1n1sA1 THR 540 HA 0.08 0.07 0.80 -0.75 4.39 4.59 1n1sA1 THR 540 HB 0.11 0.16 -0.23 -0.04 4.32 4.32 1n1sA1 THR 540 HG23 0.20 0.02 -0.04 -0.04 1.22 1.36 1n1sA1 GLY 541 H 0.09 0.10 0.20 -0.55 8.43 8.26 1n1sA1 GLY 541 HA2 0.10 0.03 0.40 -0.51 4.01 4.03 1n1sA1 GLY 541 HA3 0.25 0.03 0.39 -0.51 4.01 4.18 1n1sA1 SER 542 H 0.15 0.22 0.25 -0.55 8.46 8.54 1n1sA1 SER 542 HA -0.31 0.43 0.98 -0.75 4.49 4.83 1n1sA1 SER 542 HB2 -0.06 -0.01 -0.28 -0.04 3.95 3.56 1n1sA1 SER 542 HB3 -0.01 -0.08 0.03 -0.04 3.93 3.82 1n1sA1 TRP 543 H -0.88 0.66 0.32 -0.55 7.97 7.51 1n1sA1 TRP 543 HA -0.04 0.15 0.81 -0.75 4.62 4.79 1n1sA1 TRP 543 HB2 -0.53 0.01 0.04 -0.04 3.23 2.71 1n1sA1 TRP 543 HB3 -0.92 0.01 -0.09 -0.04 3.23 2.19 1n1sA1 TRP 543 HD1 -2.41 -0.05 -0.46 -0.04 7.22 4.26 1n1sA1 TRP 543 HE1 -0.54 0.28 -0.38 -0.04 10.20 9.52 1n1sA1 TRP 543 HE3 -0.16 0.08 -0.73 -0.04 7.59 6.74 1n1sA1 TRP 543 HZ2 0.04 0.09 0.00 -0.04 7.44 7.53 1n1sA1 TRP 543 HZ3 -0.15 -0.05 -0.26 -0.04 7.13 6.63 1n1sA1 TRP 543 HH2 -0.04 0.01 -0.12 -0.04 7.19 7.01 1n1sA1 GLU 544 H 0.65 0.20 0.15 -0.55 8.60 9.04 1n1sA1 GLU 544 HA 0.05 0.18 0.99 -0.75 4.29 4.75 1n1sA1 GLU 544 HB2 0.23 -0.03 0.08 -0.04 2.09 2.33 1n1sA1 GLU 544 HB3 0.13 0.10 0.04 -0.04 1.99 2.21 1n1sA1 GLU 544 HG2 0.03 0.04 -0.04 -0.04 2.34 2.33 1n1sA1 GLU 544 HG3 0.11 -0.06 -0.33 -0.04 2.34 2.03 1n1sA1 LEU 545 H 0.09 0.12 0.14 -0.55 8.37 8.17 1n1sA1 LEU 545 HA 0.15 0.10 0.50 -0.75 4.35 4.35 1n1sA1 LEU 545 HB2 -0.10 -0.05 0.13 -0.04 1.64 1.58 1n1sA1 LEU 545 HB3 -0.80 0.10 -0.04 -0.04 1.64 0.85 1n1sA1 LEU 545 HG 0.09 -0.02 -0.02 -0.04 1.64 1.66 1n1sA1 LEU 545 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 1n1sA1 LEU 545 HD23 0.08 0.02 -0.40 -0.04 0.89 0.55 1n1sA1 HIS 546 H -0.08 0.68 0.32 -0.55 8.41 8.78 1n1sA1 HIS 546 HA 0.05 0.00 0.30 -0.75 4.63 4.23 1n1sA1 HIS 546 HB2 0.06 0.16 0.06 -0.04 3.26 3.49 1n1sA1 HIS 546 HB3 0.04 -0.05 0.12 -0.04 3.20 3.26 1n1sA1 HIS 546 HD2 0.04 -0.03 0.06 -0.04 6.97 7.00 1n1sA1 HIS 546 HE1 0.05 -0.04 -0.02 -0.04 7.75 7.68 1n1sA1 LYS 547 H 0.16 0.31 -0.53 -0.55 8.42 7.81 1n1sA1 LYS 547 HA 0.01 0.07 0.68 -0.75 4.32 4.32 1n1sA1 LYS 547 HB2 0.07 -0.00 -0.01 -0.04 1.87 1.88 1n1sA1 LYS 547 HB3 0.04 0.02 0.07 -0.04 1.79 1.89 1n1sA1 LYS 547 HG2 -0.59 0.16 -0.16 -0.04 1.46 0.83 1n1sA1 LYS 547 HG3 -0.11 -0.04 0.08 -0.04 1.46 1.35 1n1sA1 LYS 547 HD2 0.06 -0.02 0.01 -0.04 1.69 1.69 1n1sA1 LYS 547 HD3 0.12 -0.08 0.01 -0.04 1.68 1.69 1n1sA1 LYS 547 HE2 0.10 -0.03 0.01 -0.04 2.99 3.03 1n1sA1 LYS 547 HE3 -0.05 0.04 0.02 -0.04 2.99 2.95 1n1sA1 LYS 548 H -0.08 0.09 0.18 -0.55 8.42 8.06 1n1sA1 LYS 548 HA 0.01 0.29 0.71 -0.75 4.32 4.59 1n1sA1 TYR 549 H 0.18 0.74 0.45 -0.55 8.29 9.10 1n1sA1 TYR 549 HA 0.20 0.14 0.94 -0.75 4.56 5.08 1n1sA1 TYR 549 HB2 0.17 -0.00 0.05 -0.04 3.06 3.23 1n1sA1 TYR 549 HB3 0.11 -0.02 -0.02 -0.04 2.98 3.01 1n1sA1 TYR 549 HD2 0.21 -0.00 -0.00 -0.04 7.15 7.32 1n1sA1 TYR 549 HE2 0.26 0.08 0.05 -0.04 6.85 7.19 1n1sA1 HIS 550 H 0.35 0.10 0.24 -0.55 8.41 8.56 1n1sA1 HIS 550 HA 0.13 0.27 1.00 -0.75 4.63 5.28 1n1sA1 HIS 550 HB2 0.36 0.09 0.13 -0.04 3.26 3.79 1n1sA1 HIS 550 HB3 0.23 -0.21 0.24 -0.04 3.20 3.42 1n1sA1 HIS 550 HD2 0.06 -0.18 -0.18 -0.04 6.97 6.63 1n1sA1 HIS 550 HE1 0.08 0.04 -0.19 -0.04 7.75 7.62 1n1sA1 VAL 551 H -0.24 0.85 0.44 -0.55 8.24 8.75 1n1sA1 VAL 551 HA -0.16 0.35 1.21 -0.75 4.13 4.77 1n1sA1 VAL 551 HB -0.11 0.00 0.09 -0.04 2.12 2.06 1n1sA1 VAL 551 HG13 -0.16 -0.00 -0.15 -0.04 0.97 0.61 1n1sA1 VAL 551 HG23 -0.20 -0.00 -0.21 -0.04 0.95 0.50 1n1sA1 VAL 552 H -0.05 0.53 0.32 -0.55 8.24 8.49 1n1sA1 VAL 552 HA -0.08 0.35 1.11 -0.75 4.13 4.76 1n1sA1 VAL 552 HB -0.02 -0.12 0.04 -0.04 2.12 1.99 1n1sA1 VAL 552 HG13 -0.10 -0.01 -0.25 -0.04 0.97 0.57 1n1sA1 VAL 552 HG23 -0.09 -0.01 -0.21 -0.04 0.95 0.60 1n1sA1 LEU 553 H 0.01 0.82 0.37 -0.55 8.37 9.03 1n1sA1 LEU 553 HA 0.04 0.28 1.09 -0.75 4.35 5.01 1n1sA1 LEU 553 HB2 0.19 -0.09 0.15 -0.04 1.64 1.85 1n1sA1 LEU 553 HB3 0.11 0.04 -0.01 -0.04 1.64 1.74 1n1sA1 LEU 553 HG -0.01 0.03 -0.14 -0.04 1.64 1.48 1n1sA1 LEU 553 HD13 0.02 0.01 -0.25 -0.04 0.93 0.66 1n1sA1 LEU 553 HD23 -0.04 0.02 -0.19 -0.04 0.89 0.63 1n1sA1 THR 554 H 0.01 0.54 0.32 -0.55 8.28 8.60 1n1sA1 THR 554 HA -0.22 0.33 1.17 -0.75 4.39 4.92 1n1sA1 THR 554 HB -0.10 0.02 0.01 -0.04 4.32 4.21 1n1sA1 THR 554 HG23 -0.06 -0.00 -0.15 -0.04 1.22 0.96 1n1sA1 MET 555 H -0.54 0.66 0.31 -0.55 8.47 8.34 1n1sA1 MET 555 HA -0.23 0.40 1.06 -0.75 4.52 4.99 1n1sA1 MET 555 HB2 -0.83 -0.07 -0.17 -0.04 2.15 1.04 1n1sA1 MET 555 HB3 -0.81 -0.05 0.05 -0.04 2.03 1.18 1n1sA1 MET 555 HG2 -0.11 0.14 -0.07 -0.04 2.63 2.54 1n1sA1 MET 555 HG3 -0.03 -0.05 -0.16 -0.04 2.56 2.28 1n1sA1 MET 555 HE3 0.05 -0.01 -0.46 -0.04 2.10 1.64 1n1sA1 ALA 556 H -0.15 0.59 0.25 -0.55 8.40 8.55 1n1sA1 ALA 556 HA -0.23 0.27 0.48 -0.75 4.34 4.10 1n1sA1 ALA 556 HB3 -0.17 0.01 0.07 -0.04 1.41 1.27 1n1sA1 ASP 557 H -0.23 0.24 0.20 -0.55 8.40 8.06 1n1sA1 ASP 557 HA -0.08 0.05 0.38 -0.75 4.63 4.23 1n1sA1 ASP 557 HB2 -0.07 0.15 -0.01 -0.04 2.71 2.74 1n1sA1 ASP 557 HB3 -0.05 0.01 0.23 -0.04 2.70 2.86 1n1sA1 ARG 558 H -0.08 0.14 -0.23 -0.55 8.46 7.74 1n1sA1 ARG 558 HA -0.02 0.05 0.26 -0.75 4.34 3.88 1n1sA1 ARG 558 HB2 -0.02 0.17 0.01 -0.04 1.90 2.02 1n1sA1 ARG 558 HB3 -0.01 0.06 0.30 -0.04 1.80 2.11 1n1sA1 ARG 558 HG2 0.01 0.06 -0.00 -0.04 1.67 1.69 1n1sA1 ARG 558 HG3 -0.00 -0.15 -0.20 -0.04 1.67 1.27 1n1sA1 ARG 558 HD2 0.01 -0.10 -0.05 -0.04 3.22 3.04 1n1sA1 ARG 558 HD3 0.01 0.09 0.02 -0.04 3.22 3.30 1n1sA1 GLN 559 H -0.07 0.48 -0.47 -0.55 8.47 7.86 1n1sA1 GLN 559 HA -0.03 0.18 0.93 -0.75 4.36 4.68 1n1sA1 GLN 559 HB2 -0.06 0.05 0.04 -0.04 2.15 2.14 1n1sA1 GLN 559 HB3 -0.06 -0.04 -0.07 -0.04 2.02 1.81 1n1sA1 GLN 559 HG2 -0.04 -0.01 -0.18 -0.04 2.40 2.13 1n1sA1 GLN 559 HG3 -0.04 0.21 -0.14 -0.04 2.39 2.37 1n1sA1 GLN 559 HE21 -0.04 -0.09 0.03 -0.04 6.97 6.83 1n1sA1 GLN 559 HE22 -0.04 -0.03 0.02 -0.04 7.69 7.61 1n1sA1 GLY 560 H -0.02 0.56 0.21 -0.55 8.43 8.63 1n1sA1 GLY 560 HA2 -0.05 0.36 1.10 -0.51 4.01 4.91 1n1sA1 GLY 560 HA3 0.06 0.02 0.35 -0.51 4.01 3.93 1n1sA1 SER 561 H 0.00 0.64 0.42 -0.55 8.46 8.98 1n1sA1 SER 561 HA 0.07 0.09 0.93 -0.75 4.49 4.83 1n1sA1 SER 561 HB2 0.08 -0.01 0.02 -0.04 3.95 3.99 1n1sA1 SER 561 HB3 -0.30 0.02 0.04 -0.04 3.93 3.65 1n1sA1 VAL 562 H -0.04 0.22 0.20 -0.55 8.24 8.07 1n1sA1 VAL 562 HA -0.01 0.33 1.06 -0.75 4.13 4.76 1n1sA1 VAL 562 HB -0.08 -0.04 0.13 -0.04 2.12 2.09 1n1sA1 VAL 562 HG13 -0.19 0.00 -0.14 -0.04 0.97 0.60 1n1sA1 VAL 562 HG23 -0.14 0.01 -0.13 -0.04 0.95 0.65 1n1sA1 TYR 563 H 0.15 0.75 0.31 -0.55 8.29 8.95 1n1sA1 TYR 563 HA -0.10 0.27 0.83 -0.75 4.56 4.80 1n1sA1 TYR 563 HB2 -0.07 -0.05 0.03 -0.04 3.06 2.92 1n1sA1 TYR 563 HB3 -0.08 -0.08 -0.33 -0.04 2.98 2.46 1n1sA1 TYR 563 HD2 -0.06 0.11 -0.43 -0.04 7.15 6.73 1n1sA1 TYR 563 HE2 -0.05 0.01 -0.14 -0.04 6.85 6.63 1n1sA1 VAL 564 H -0.10 0.74 0.25 -0.55 8.24 8.57 1n1sA1 VAL 564 HA -0.17 0.38 1.06 -0.75 4.13 4.64 1n1sA1 VAL 564 HB -0.25 0.01 0.13 -0.04 2.12 1.97 1n1sA1 VAL 564 HG13 -0.06 -0.00 -0.05 -0.04 0.97 0.81 1n1sA1 VAL 564 HG23 -1.07 -0.01 -0.13 -0.04 0.95 -0.31 1n1sA1 ASP 565 H 0.04 0.64 0.32 -0.55 8.40 8.84 1n1sA1 ASP 565 HA -0.44 0.00 0.42 -0.75 4.63 3.86 1n1sA1 ASP 565 HB2 -0.05 0.12 -0.07 -0.04 2.71 2.67 1n1sA1 ASP 565 HB3 -0.41 0.03 0.27 -0.04 2.70 2.54 1n1sA1 GLY 566 H -0.08 0.08 -0.36 -0.55 8.43 7.52 1n1sA1 GLY 566 HA2 -0.06 -0.03 0.11 -0.51 4.01 3.51 1n1sA1 GLY 566 HA3 -0.27 0.10 0.25 -0.51 4.01 3.59 1n1sA1 GLN 567 H -0.04 0.44 -0.49 -0.55 8.47 7.83 1n1sA1 GLN 567 HA 0.09 0.19 0.95 -0.75 4.36 4.84 1n1sA1 GLN 567 HB2 -0.02 0.06 0.07 -0.04 2.15 2.21 1n1sA1 GLN 567 HB3 -0.01 0.02 0.03 -0.04 2.02 2.01 1n1sA1 GLN 567 HG2 -0.07 0.12 -0.22 -0.04 2.40 2.19 1n1sA1 GLN 567 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.28 1n1sA1 GLN 567 HE21 0.02 -0.07 -0.01 -0.04 6.97 6.87 1n1sA1 GLN 567 HE22 -0.02 0.02 -0.09 -0.04 7.69 7.56 1n1sA1 PRO 568 HA -0.58 0.15 0.54 -0.51 4.44 4.03 1n1sA1 PRO 568 HB2 -0.26 0.08 -0.01 -0.04 2.28 2.04 1n1sA1 PRO 568 HB3 -0.70 -0.04 0.05 -0.04 2.02 1.28 1n1sA1 PRO 568 HG2 -0.10 0.02 0.09 -0.04 2.03 2.01 1n1sA1 PRO 568 HG3 -0.09 0.01 0.06 -0.04 2.03 1.97 1n1sA1 PRO 568 HD2 -0.01 0.10 0.23 -0.04 3.68 3.96 1n1sA1 PRO 568 HD3 0.11 0.16 0.17 -0.04 3.65 4.05 1n1sA1 LEU 569 H -0.20 0.75 0.47 -0.55 8.37 8.84 1n1sA1 LEU 569 HA -0.03 0.06 0.72 -0.75 4.35 4.35 1n1sA1 LEU 569 HB2 -0.00 -0.01 0.11 -0.04 1.64 1.70 1n1sA1 LEU 569 HB3 0.04 0.02 0.09 -0.04 1.64 1.75 1n1sA1 LEU 569 HG -0.21 0.03 -0.06 -0.04 1.64 1.37 1n1sA1 LEU 569 HD13 -0.24 -0.01 -0.06 -0.04 0.93 0.58 1n1sA1 LEU 569 HD23 -0.12 0.00 -0.03 -0.04 0.89 0.70 1n1sA1 ALA 570 H 0.03 0.08 0.16 -0.55 8.40 8.13 1n1sA1 ALA 570 HA -0.02 0.01 0.46 -0.75 4.34 4.03 1n1sA1 ALA 570 HB3 0.04 0.02 0.12 -0.04 1.41 1.54 1n1sA1 GLY 571 H -0.09 0.12 0.19 -0.55 8.43 8.10 1n1sA1 GLY 571 HA2 -0.23 -0.02 0.34 -0.51 4.01 3.60 1n1sA1 GLY 571 HA3 -0.23 0.20 0.68 -0.51 4.01 4.14 1n1sA1 SER 572 H -0.15 0.36 -0.08 -0.55 8.46 8.04 1n1sA1 SER 572 HA -0.26 0.13 0.61 -0.75 4.49 4.22 1n1sA1 SER 572 HB2 -0.18 0.04 0.13 -0.04 3.95 3.90 1n1sA1 SER 572 HB3 -0.19 -0.06 0.13 -0.04 3.93 3.77 1n1sA1 GLY 573 H -0.14 0.67 0.34 -0.55 8.43 8.76 1n1sA1 GLY 573 HA2 -0.09 -0.05 0.29 -0.51 4.01 3.65 1n1sA1 GLY 573 HA3 -0.11 0.10 0.73 -0.51 4.01 4.22 1n1sA1 ASN 574 H -0.32 0.31 0.01 -0.55 8.53 7.99 1n1sA1 ASN 574 HA -0.12 -0.00 0.51 -0.75 4.76 4.39 1n1sA1 ASN 574 HB2 -0.41 0.06 0.16 -0.04 2.88 2.65 1n1sA1 ASN 574 HB3 -0.12 0.06 0.06 -0.04 2.79 2.75 1n1sA1 ASN 574 HD21 -0.18 -0.12 0.06 -0.04 7.03 6.76 1n1sA1 ASN 574 HD22 -0.26 0.01 0.08 -0.04 7.74 7.54 1n1sA1 THR 575 H -0.05 0.05 0.22 -0.55 8.28 7.95 1n1sA1 THR 575 HA -0.02 0.19 0.67 -0.75 4.39 4.47 1n1sA1 THR 575 HB -0.02 -0.08 0.18 -0.04 4.32 4.37 1n1sA1 THR 575 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1n1sA1 VAL 576 H 0.00 0.64 0.41 -0.55 8.24 8.75 1n1sA1 VAL 576 HA 0.05 0.23 0.86 -0.75 4.13 4.52 1n1sA1 VAL 576 HB 0.07 0.15 0.04 -0.04 2.12 2.33 1n1sA1 VAL 576 HG13 0.11 0.01 -0.18 -0.04 0.97 0.87 1n1sA1 VAL 576 HG23 0.02 -0.00 -0.32 -0.04 0.95 0.60 1n1sA1 VAL 577 H 0.01 0.33 0.18 -0.55 8.24 8.21 1n1sA1 VAL 577 HA 0.02 0.12 0.86 -0.75 4.13 4.37 1n1sA1 VAL 577 HB 0.02 0.01 -0.03 -0.04 2.12 2.08 1n1sA1 VAL 577 HG13 0.01 0.00 0.04 -0.04 0.97 0.98 1n1sA1 VAL 577 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 1n1sA1 ARG 578 H 0.01 0.14 0.12 -0.55 8.46 8.18 1n1sA1 ARG 578 HA 0.01 0.17 0.94 -0.75 4.34 4.69 1n1sA1 ARG 578 HB2 0.01 -0.01 0.09 -0.04 1.90 1.95 1n1sA1 ARG 578 HB3 0.01 -0.02 -0.05 -0.04 1.80 1.70 1n1sA1 ARG 578 HG2 0.00 -0.02 0.00 -0.04 1.67 1.61 1n1sA1 ARG 578 HG3 0.00 -0.03 0.07 -0.04 1.67 1.68 1n1sA1 ARG 578 HD2 0.00 0.09 -0.20 -0.04 3.22 3.08 1n1sA1 ARG 578 HD3 0.01 0.00 -0.13 -0.04 3.22 3.06 1n1sA1 GLY 579 H 0.01 0.10 0.15 -0.55 8.43 8.14 1n1sA1 GLY 579 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1n1sA1 GLY 579 HA3 0.01 0.15 0.75 -0.51 4.01 4.41 1n1sA1 ALA 580 H 0.01 0.09 0.14 -0.55 8.40 8.10 1n1sA1 ALA 580 HA 0.01 0.21 0.67 -0.75 4.34 4.48 1n1sA1 ALA 580 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1n1sA1 THR 581 H 0.01 0.01 -0.15 -0.55 8.28 7.60 1n1sA1 THR 581 HA -0.00 0.05 0.62 -0.75 4.39 4.31 1n1sA1 THR 581 HB 0.01 0.04 0.01 -0.04 4.32 4.33 1n1sA1 THR 581 HG23 0.00 0.06 -0.04 -0.04 1.22 1.20 1n1sA1 LEU 582 H -0.01 0.04 0.12 -0.55 8.37 7.98 1n1sA1 LEU 582 HA 0.02 0.11 0.37 -0.75 4.35 4.10 1n1sA1 LEU 582 HB2 -0.02 -0.11 0.11 -0.04 1.64 1.58 1n1sA1 LEU 582 HB3 -0.01 0.20 -0.03 -0.04 1.64 1.77 1n1sA1 LEU 582 HG -0.04 -0.07 0.03 -0.04 1.64 1.52 1n1sA1 LEU 582 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.73 1n1sA1 LEU 582 HD23 0.07 0.01 -0.14 -0.04 0.89 0.79 1n1sA1 PRO 583 HA 0.00 0.07 0.44 -0.51 4.44 4.44 1n1sA1 PRO 583 HB2 0.00 -0.09 -0.08 -0.04 2.28 2.08 1n1sA1 PRO 583 HB3 0.02 0.04 0.06 -0.04 2.02 2.09 1n1sA1 PRO 583 HG2 0.03 -0.04 0.04 -0.04 2.03 2.02 1n1sA1 PRO 583 HG3 0.04 0.03 0.03 -0.04 2.03 2.09 1n1sA1 PRO 583 HD2 0.04 0.22 0.25 -0.04 3.68 4.14 1n1sA1 PRO 583 HD3 0.03 0.15 0.16 -0.04 3.65 3.95 1n1sA1 ASP 584 H -0.02 0.16 -0.03 -0.55 8.40 7.96 1n1sA1 ASP 584 HA -0.05 0.21 0.76 -0.75 4.63 4.80 1n1sA1 ASP 584 HB2 -0.02 0.09 -0.12 -0.04 2.71 2.62 1n1sA1 ASP 584 HB3 -0.02 -0.06 0.16 -0.04 2.70 2.73 1n1sA1 ILE 585 H -0.10 0.22 -0.11 -0.55 8.25 7.71 1n1sA1 ILE 585 HA -0.11 0.16 0.61 -0.75 4.18 4.08 1n1sA1 ILE 585 HB -0.27 -0.02 -0.02 -0.04 1.89 1.54 1n1sA1 ILE 585 HG12 -0.10 0.01 -0.15 -0.04 1.49 1.21 1n1sA1 ILE 585 HG13 -0.07 -0.06 -0.17 -0.04 1.21 0.87 1n1sA1 ILE 585 HG23 -0.54 0.01 -0.22 -0.04 0.93 0.14 1n1sA1 ILE 585 HD13 -0.12 0.00 -0.32 -0.04 0.88 0.40 1n1sA1 SER 586 H -0.08 0.54 0.21 -0.55 8.46 8.58 1n1sA1 SER 586 HA -0.03 0.02 0.56 -0.75 4.49 4.29 1n1sA1 SER 586 HB2 0.16 -0.02 -0.14 -0.04 3.95 3.90 1n1sA1 SER 586 HB3 0.05 0.03 -0.21 -0.04 3.93 3.75 1n1sA1 HIS 587 H -0.22 0.40 0.13 -0.55 8.41 8.17 1n1sA1 HIS 587 HA -0.22 0.07 0.49 -0.75 4.63 4.21 1n1sA1 HIS 587 HB2 0.07 0.14 -0.17 -0.04 3.26 3.26 1n1sA1 HIS 587 HB3 -0.01 0.02 -0.30 -0.04 3.20 2.86 1n1sA1 HIS 587 HD2 0.18 0.18 -0.42 -0.04 6.97 6.87 1n1sA1 HIS 587 HE1 0.00 0.06 -0.15 -0.04 7.75 7.61 1n1sA1 PHE 588 H 0.07 0.65 0.26 -0.55 8.34 8.77 1n1sA1 PHE 588 HA -0.20 0.25 1.13 -0.75 4.62 5.05 1n1sA1 PHE 588 HB2 0.23 -0.06 0.13 -0.04 3.15 3.41 1n1sA1 PHE 588 HB3 -0.01 0.07 0.07 -0.04 3.06 3.15 1n1sA1 PHE 588 HD2 -0.32 0.06 -0.06 -0.04 7.28 6.92 1n1sA1 PHE 588 HE2 -1.19 0.01 -0.10 -0.04 7.38 6.06 1n1sA1 PHE 588 HZ -0.88 0.03 -0.08 -0.04 7.32 6.35 1n1sA1 TYR 589 H -0.25 0.52 0.25 -0.55 8.29 8.27 1n1sA1 TYR 589 HA 0.24 0.31 1.02 -0.75 4.56 5.37 1n1sA1 TYR 589 HB2 0.12 0.12 -0.13 -0.04 3.06 3.12 1n1sA1 TYR 589 HB3 0.23 -0.04 -0.13 -0.04 2.98 2.99 1n1sA1 TYR 589 HD2 -0.09 0.13 -0.36 -0.04 7.15 6.79 1n1sA1 TYR 589 HE2 -0.00 -0.06 -0.36 -0.04 6.85 6.38 1n1sA1 ILE 590 H 0.20 0.58 0.21 -0.55 8.25 8.70 1n1sA1 ILE 590 HA 0.12 0.20 0.88 -0.75 4.18 4.63 1n1sA1 ILE 590 HB 0.26 -0.08 0.10 -0.04 1.89 2.13 1n1sA1 ILE 590 HG12 0.05 0.03 -0.11 -0.04 1.49 1.43 1n1sA1 ILE 590 HG13 0.13 -0.07 -0.64 -0.04 1.21 0.59 1n1sA1 ILE 590 HG23 0.40 0.01 -0.09 -0.04 0.93 1.21 1n1sA1 ILE 590 HD13 -0.16 -0.01 -0.18 -0.04 0.88 0.48 1n1sA1 GLY 591 H 0.17 0.72 0.20 -0.55 8.43 8.97 1n1sA1 GLY 591 HA2 0.15 0.03 0.34 -0.51 4.01 4.02 1n1sA1 GLY 591 HA3 -0.24 0.07 0.73 -0.51 4.01 4.07 1n1sA1 GLY 592 H -0.11 0.54 0.17 -0.55 8.43 8.48 1n1sA1 GLY 592 HA2 0.01 0.17 0.75 -0.51 4.01 4.43 1n1sA1 GLY 592 HA3 0.00 -0.18 0.25 -0.51 4.01 3.56 1n1sA1 PRO 593 HA -0.05 0.28 0.15 -0.51 4.44 4.31 1n1sA1 PRO 593 HB2 -0.00 -0.03 -0.29 -0.04 2.28 1.92 1n1sA1 PRO 593 HB3 -0.03 0.03 -0.40 -0.04 2.02 1.58 1n1sA1 PRO 593 HG2 0.13 -0.03 -0.16 -0.04 2.03 1.93 1n1sA1 PRO 593 HG3 0.15 0.19 -0.22 -0.04 2.03 2.11 1n1sA1 PRO 593 HD2 0.10 0.16 -0.38 -0.04 3.68 3.52 1n1sA1 PRO 593 HD3 -0.03 0.19 -0.39 -0.04 3.65 3.38 1n1sA1 ARG 594 H -0.03 0.37 0.17 -0.55 8.46 8.43 1n1sA1 ARG 594 HA -0.04 -0.01 0.27 -0.75 4.34 3.81 1n1sA1 ARG 594 HB2 -0.03 0.08 0.11 -0.04 1.90 2.02 1n1sA1 ARG 594 HB3 -0.04 0.10 0.19 -0.04 1.80 2.01 1n1sA1 ARG 594 HG2 -0.03 -0.02 -0.04 -0.04 1.67 1.54 1n1sA1 ARG 594 HG3 -0.03 0.11 -0.43 -0.04 1.67 1.28 1n1sA1 ARG 594 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1n1sA1 ARG 594 HD3 -0.02 -0.04 -0.11 -0.04 3.22 3.02 1n1sA1 SER 595 H -0.03 0.12 0.12 -0.55 8.46 8.12 1n1sA1 SER 595 HA -0.02 0.24 0.87 -0.75 4.49 4.83 1n1sA1 SER 595 HB2 -0.02 -0.00 0.12 -0.04 3.95 4.01 1n1sA1 SER 595 HB3 -0.03 0.02 -0.06 -0.04 3.93 3.83 1n1sA1 LYS 596 H -0.02 0.20 0.10 -0.55 8.42 8.14 1n1sA1 LYS 596 HA -0.01 0.14 0.48 -0.75 4.32 4.17 1n1sA1 LYS 596 HB2 -0.01 -0.08 0.11 -0.04 1.87 1.84 1n1sA1 LYS 596 HB3 -0.02 0.13 -0.14 -0.04 1.79 1.73 1n1sA1 LYS 596 HG2 -0.02 -0.16 -0.14 -0.04 1.46 1.10 1n1sA1 LYS 596 HG3 -0.02 0.04 -0.25 -0.04 1.46 1.19 1n1sA1 LYS 596 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 1n1sA1 LYS 596 HD3 -0.02 0.02 -0.09 -0.04 1.68 1.55 1n1sA1 LYS 596 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.82 1n1sA1 LYS 596 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.91 1n1sA1 GLY 597 H -0.01 0.08 0.10 -0.55 8.43 8.05 1n1sA1 GLY 597 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 1n1sA1 GLY 597 HA3 -0.02 0.10 0.54 -0.51 4.01 4.12 1n1sA1 ALA 598 H -0.02 0.07 0.14 -0.55 8.40 8.04 1n1sA1 ALA 598 HA -0.01 0.07 0.35 -0.75 4.34 3.99 1n1sA1 ALA 598 HB3 -0.02 0.01 0.06 -0.04 1.41 1.41 1n1sA1 PRO 599 HA -0.01 0.18 0.45 -0.51 4.44 4.55 1n1sA1 PRO 599 HB2 0.00 -0.01 0.17 -0.04 2.28 2.41 1n1sA1 PRO 599 HB3 -0.00 0.04 0.07 -0.04 2.02 2.09 1n1sA1 PRO 599 HG2 -0.00 0.00 0.05 -0.04 2.03 2.04 1n1sA1 PRO 599 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1n1sA1 PRO 599 HD2 -0.01 0.05 0.09 -0.04 3.68 3.77 1n1sA1 PRO 599 HD3 -0.01 0.13 0.15 -0.04 3.65 3.89 1n1sA1 THR 600 H -0.02 0.53 -0.27 -0.55 8.28 7.98 1n1sA1 THR 600 HA -0.01 -0.04 0.32 -0.75 4.39 3.90 1n1sA1 THR 600 HB -0.02 0.15 0.05 -0.04 4.32 4.45 1n1sA1 THR 600 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.11 1n1sA1 ASP 601 H 0.02 0.12 0.01 -0.55 8.40 8.00 1n1sA1 ASP 601 HA 0.04 0.22 0.65 -0.75 4.63 4.78 1n1sA1 ASP 601 HB2 0.03 0.10 -0.24 -0.04 2.71 2.55 1n1sA1 ASP 601 HB3 0.04 -0.04 0.13 -0.04 2.70 2.79 1n1sA1 SER 602 H 0.07 0.24 0.02 -0.55 8.46 8.24 1n1sA1 SER 602 HA 0.19 0.03 0.59 -0.75 4.49 4.55 1n1sA1 SER 602 HB2 0.13 -0.05 0.14 -0.04 3.95 4.12 1n1sA1 SER 602 HB3 0.28 0.05 -0.06 -0.04 3.93 4.16 1n1sA1 ARG 603 H 0.20 0.20 0.12 -0.55 8.46 8.42 1n1sA1 ARG 603 HA 0.13 0.37 0.67 -0.75 4.34 4.75 1n1sA1 ARG 603 HB2 0.11 0.01 0.25 -0.04 1.90 2.23 1n1sA1 ARG 603 HB3 0.08 -0.03 0.10 -0.04 1.80 1.91 1n1sA1 ARG 603 HG2 0.10 0.10 -0.09 -0.04 1.67 1.74 1n1sA1 ARG 603 HG3 0.08 -0.02 -0.00 -0.04 1.67 1.69 1n1sA1 ARG 603 HD2 0.07 -0.03 0.00 -0.04 3.22 3.22 1n1sA1 ARG 603 HD3 0.09 0.29 0.08 -0.04 3.22 3.64 1n1sA1 VAL 604 H 0.18 0.51 0.30 -0.55 8.24 8.68 1n1sA1 VAL 604 HA -0.00 0.08 1.01 -0.75 4.13 4.47 1n1sA1 VAL 604 HB 0.03 0.08 0.09 -0.04 2.12 2.28 1n1sA1 VAL 604 HG13 -0.11 -0.05 -0.28 -0.04 0.97 0.49 1n1sA1 VAL 604 HG23 0.30 0.03 -0.13 -0.04 0.95 1.10 1n1sA1 THR 605 H 0.02 0.56 0.37 -0.55 8.28 8.68 1n1sA1 THR 605 HA -0.16 0.24 1.10 -0.75 4.39 4.82 1n1sA1 THR 605 HB 0.00 -0.07 0.11 -0.04 4.32 4.32 1n1sA1 THR 605 HG23 -0.07 0.01 -0.30 -0.04 1.22 0.81 1n1sA1 VAL 606 H -0.09 0.64 0.32 -0.55 8.24 8.56 1n1sA1 VAL 606 HA 0.14 0.35 1.19 -0.75 4.13 5.06 1n1sA1 VAL 606 HB 0.47 -0.05 0.07 -0.04 2.12 2.58 1n1sA1 VAL 606 HG13 0.24 0.00 -0.08 -0.04 0.97 1.10 1n1sA1 VAL 606 HG23 0.28 -0.01 -0.21 -0.04 0.95 0.97 1n1sA1 THR 607 H 0.16 0.73 0.38 -0.55 8.28 9.00 1n1sA1 THR 607 HA 0.32 0.18 0.95 -0.75 4.39 5.08 1n1sA1 THR 607 HB 0.15 -0.00 -0.03 -0.04 4.32 4.40 1n1sA1 THR 607 HG23 0.06 -0.02 -0.46 -0.04 1.22 0.76 1n1sA1 ASN 608 H 0.22 0.47 0.39 -0.55 8.53 9.07 1n1sA1 ASN 608 HA 0.21 0.10 0.51 -0.75 4.76 4.83 1n1sA1 ASN 608 HB2 0.21 0.06 -0.09 -0.04 2.88 3.02 1n1sA1 ASN 608 HB3 0.37 0.00 0.10 -0.04 2.79 3.22 1n1sA1 ASN 608 HD21 0.15 -0.12 0.01 -0.04 7.03 7.03 1n1sA1 ASN 608 HD22 0.16 0.13 -0.02 -0.04 7.74 7.97 1n1sA1 VAL 609 H -0.12 0.38 0.22 -0.55 8.24 8.18 1n1sA1 VAL 609 HA 0.02 0.44 0.97 -0.75 4.13 4.81 1n1sA1 VAL 609 HB -0.64 -0.15 0.17 -0.04 2.12 1.46 1n1sA1 VAL 609 HG13 -0.06 0.01 -0.10 -0.04 0.97 0.78 1n1sA1 VAL 609 HG23 -0.21 -0.00 -0.09 -0.04 0.95 0.60 1n1sA1 VAL 610 H 0.08 0.58 0.44 -0.55 8.24 8.79 1n1sA1 VAL 610 HA 0.17 0.22 1.15 -0.75 4.13 4.92 1n1sA1 VAL 610 HB 0.10 -0.07 0.05 -0.04 2.12 2.15 1n1sA1 VAL 610 HG13 -0.40 0.01 -0.03 -0.04 0.97 0.51 1n1sA1 VAL 610 HG23 -0.05 0.05 -0.18 -0.04 0.95 0.73 1n1sA1 LEU 611 H -0.06 0.59 0.39 -0.55 8.37 8.74 1n1sA1 LEU 611 HA -0.11 0.34 1.19 -0.75 4.35 5.01 1n1sA1 LEU 611 HB2 -0.46 0.00 -0.06 -0.04 1.64 1.08 1n1sA1 LEU 611 HB3 -0.40 -0.13 0.18 -0.04 1.64 1.24 1n1sA1 LEU 611 HG -0.29 -0.00 -0.24 -0.04 1.64 1.07 1n1sA1 LEU 611 HD13 -0.55 0.04 0.04 -0.04 0.93 0.41 1n1sA1 LEU 611 HD23 -1.38 -0.01 -0.08 -0.04 0.89 -0.62 1n1sA1 TYR 612 H 0.09 0.67 0.48 -0.55 8.29 8.99 1n1sA1 TYR 612 HA -0.22 0.29 1.13 -0.75 4.56 5.00 1n1sA1 TYR 612 HB2 -0.08 -0.01 0.19 -0.04 3.06 3.11 1n1sA1 TYR 612 HB3 -0.13 -0.04 -0.00 -0.04 2.98 2.76 1n1sA1 TYR 612 HD2 -0.11 0.07 -0.35 -0.04 7.15 6.73 1n1sA1 TYR 612 HE2 -0.09 -0.00 -0.34 -0.04 6.85 6.37 1n1sA1 ASN 613 H -0.28 0.52 0.28 -0.55 8.53 8.50 1n1sA1 ASN 613 HA -0.40 0.21 0.79 -0.75 4.76 4.61 1n1sA1 ASN 613 HB2 -0.90 0.18 0.30 -0.04 2.88 2.42 1n1sA1 ASN 613 HB3 -1.78 -0.03 0.13 -0.04 2.79 1.07 1n1sA1 ASN 613 HD21 -0.26 -0.04 0.16 -0.04 7.03 6.85 1n1sA1 ASN 613 HD22 -0.48 0.08 0.20 -0.04 7.74 7.50 1n1sA1 ARG 614 H -0.00 0.18 -0.50 -0.55 8.46 7.59 1n1sA1 ARG 614 HA -0.04 0.15 0.38 -0.75 4.34 4.07 1n1sA1 ARG 614 HB2 -0.06 -0.06 0.01 -0.04 1.90 1.75 1n1sA1 ARG 614 HB3 -0.05 0.12 -0.17 -0.04 1.80 1.66 1n1sA1 ARG 614 HG2 -0.03 -0.06 -0.20 -0.04 1.67 1.34 1n1sA1 ARG 614 HG3 -0.09 -0.03 -0.49 -0.04 1.67 1.02 1n1sA1 ARG 614 HD2 -0.06 -0.02 -0.16 -0.04 3.22 2.94 1n1sA1 ARG 614 HD3 -0.04 -0.01 -0.19 -0.04 3.22 2.94 1n1sA1 ARG 615 H -0.09 0.15 0.00 -0.55 8.46 7.97 1n1sA1 ARG 615 HA -0.12 0.16 0.55 -0.75 4.34 4.17 1n1sA1 ARG 615 HB2 -0.13 0.02 0.01 -0.04 1.90 1.76 1n1sA1 ARG 615 HB3 -0.10 -0.05 0.08 -0.04 1.80 1.69 1n1sA1 ARG 615 HG2 -0.13 0.01 -0.13 -0.04 1.67 1.39 1n1sA1 ARG 615 HG3 -0.10 -0.02 -0.17 -0.04 1.67 1.33 1n1sA1 ARG 615 HD2 -0.07 -0.10 -0.25 -0.04 3.22 2.76 1n1sA1 ARG 615 HD3 -0.10 0.25 -0.32 -0.04 3.22 3.01 1n1sA1 LEU 616 H -0.17 0.19 0.06 -0.55 8.37 7.89 1n1sA1 LEU 616 HA -0.20 0.01 0.31 -0.75 4.35 3.73 1n1sA1 LEU 616 HB2 -0.26 -0.00 0.01 -0.04 1.64 1.35 1n1sA1 LEU 616 HB3 -0.27 -0.03 -0.09 -0.04 1.64 1.21 1n1sA1 LEU 616 HG -0.48 0.05 -0.03 -0.04 1.64 1.13 1n1sA1 LEU 616 HD13 -0.77 0.01 -0.14 -0.04 0.93 -0.02 1n1sA1 LEU 616 HD23 -0.59 -0.00 -0.14 -0.04 0.89 0.11 1n1sA1 ASN 617 H -0.13 0.06 0.15 -0.55 8.53 8.06 1n1sA1 ASN 617 HA -0.09 0.23 0.56 -0.75 4.76 4.71 1n1sA1 ASN 617 HB2 -0.06 -0.04 0.17 -0.04 2.88 2.91 1n1sA1 ASN 617 HB3 -0.07 0.13 0.11 -0.04 2.79 2.93 1n1sA1 ASN 617 HD21 -0.06 0.05 0.02 -0.04 7.03 7.00 1n1sA1 ASN 617 HD22 -0.06 0.09 0.05 -0.04 7.74 7.77 1n1sA1 SER 618 H -0.06 0.20 0.14 -0.55 8.46 8.20 1n1sA1 SER 618 HA -0.16 0.13 0.32 -0.75 4.49 4.02 1n1sA1 SER 618 HB2 -0.01 0.09 0.05 -0.04 3.95 4.04 1n1sA1 SER 618 HB3 0.00 0.07 0.10 -0.04 3.93 4.06 1n1sA1 SER 619 H -0.06 0.05 -0.19 -0.55 8.46 7.72 1n1sA1 SER 619 HA -0.04 0.15 0.49 -0.75 4.49 4.35 1n1sA1 SER 619 HB2 -0.03 0.05 0.07 -0.04 3.95 4.00 1n1sA1 SER 619 HB3 -0.05 -0.07 0.06 -0.04 3.93 3.83 1n1sA1 GLU 620 H -0.10 0.04 -0.27 -0.55 8.60 7.73 1n1sA1 GLU 620 HA -0.09 0.14 0.45 -0.75 4.29 4.04 1n1sA1 GLU 620 HB2 -0.17 0.03 0.06 -0.04 2.09 1.97 1n1sA1 GLU 620 HB3 -0.20 0.07 -0.02 -0.04 1.99 1.79 1n1sA1 GLU 620 HG2 -0.10 0.11 0.01 -0.04 2.34 2.33 1n1sA1 GLU 620 HG3 -0.09 -0.10 0.02 -0.04 2.34 2.12 1n1sA1 ILE 621 H -0.16 0.49 -0.24 -0.55 8.25 7.79 1n1sA1 ILE 621 HA -0.11 0.04 0.38 -0.75 4.18 3.74 1n1sA1 ILE 621 HB -0.27 0.11 0.05 -0.04 1.89 1.74 1n1sA1 ILE 621 HG12 -0.31 -0.04 -0.13 -0.04 1.49 0.97 1n1sA1 ILE 621 HG13 -0.27 0.13 -0.23 -0.04 1.21 0.80 1n1sA1 ILE 621 HG23 -0.35 -0.01 -0.19 -0.04 0.93 0.34 1n1sA1 ILE 621 HD13 -0.82 -0.01 -0.22 -0.04 0.88 -0.21 1n1sA1 ARG 622 H -0.06 0.48 -0.23 -0.55 8.46 8.10 1n1sA1 ARG 622 HA 0.09 0.01 0.40 -0.75 4.34 4.08 1n1sA1 ARG 622 HB2 0.01 0.06 0.15 -0.04 1.90 2.08 1n1sA1 ARG 622 HB3 -0.01 0.08 0.17 -0.04 1.80 2.01 1n1sA1 ARG 622 HG2 0.04 0.02 -0.18 -0.04 1.67 1.51 1n1sA1 ARG 622 HG3 0.13 -0.02 0.04 -0.04 1.67 1.77 1n1sA1 ARG 622 HD2 0.04 0.00 -0.02 -0.04 3.22 3.20 1n1sA1 ARG 622 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 1n1sA1 THR 623 H -0.04 0.46 -0.23 -0.55 8.28 7.93 1n1sA1 THR 623 HA -0.04 0.03 0.33 -0.75 4.39 3.96 1n1sA1 THR 623 HB -0.05 0.09 0.11 -0.04 4.32 4.43 1n1sA1 THR 623 HG23 -0.04 0.04 -0.33 -0.04 1.22 0.85 1n1sA1 LEU 624 H -0.04 0.50 -0.20 -0.55 8.37 8.09 1n1sA1 LEU 624 HA -0.02 0.04 0.39 -0.75 4.35 4.00 1n1sA1 LEU 624 HB2 0.08 0.06 0.11 -0.04 1.64 1.85 1n1sA1 LEU 624 HB3 0.21 -0.04 -0.06 -0.04 1.64 1.70 1n1sA1 LEU 624 HG -0.03 0.08 0.03 -0.04 1.64 1.67 1n1sA1 LEU 624 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1n1sA1 LEU 624 HD23 0.06 0.01 -0.04 -0.04 0.89 0.88 1n1sA1 PHE 625 H -0.05 0.60 -0.18 -0.55 8.34 8.15 1n1sA1 PHE 625 HA -1.28 -0.05 0.39 -0.75 4.62 2.93 1n1sA1 PHE 625 HB2 -0.24 -0.13 0.01 -0.04 3.15 2.74 1n1sA1 PHE 625 HB3 -0.17 0.16 0.14 -0.04 3.06 3.15 1n1sA1 PHE 625 HD2 -0.09 -0.02 -0.00 -0.04 7.28 7.13 1n1sA1 PHE 625 HE2 0.02 -0.02 0.00 -0.04 7.38 7.35 1n1sA1 PHE 625 HZ 0.03 -0.01 0.01 -0.04 7.32 7.31 1n1sA1 LEU 626 H -0.15 0.66 -0.13 -0.55 8.37 8.20 1n1sA1 LEU 626 HA -0.58 0.01 0.39 -0.75 4.35 3.41 1n1sA1 LEU 626 HB2 -0.12 0.11 0.09 -0.04 1.64 1.68 1n1sA1 LEU 626 HB3 -0.15 -0.06 0.08 -0.04 1.64 1.47 1n1sA1 LEU 626 HG -0.02 0.11 0.05 -0.04 1.64 1.73 1n1sA1 LEU 626 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1n1sA1 LEU 626 HD23 -0.20 -0.02 -0.02 -0.04 0.89 0.60 1n1sA1 SER 627 H -0.16 0.39 -0.43 -0.55 8.46 7.72 1n1sA1 SER 627 HA -0.09 0.16 0.87 -0.75 4.49 4.67 1n1sA1 SER 627 HB2 -0.04 -0.09 0.10 -0.04 3.95 3.88 1n1sA1 SER 627 HB3 -0.07 0.01 -0.02 -0.04 3.93 3.82 1n1sA1 GLN 628 H -0.16 0.41 -0.23 -0.55 8.47 7.94 1n1sA1 GLN 628 HA 0.05 0.04 0.27 -0.75 4.36 3.97 1n1sA1 GLN 628 HB2 0.17 -0.07 0.09 -0.04 2.15 2.30 1n1sA1 GLN 628 HB3 -0.00 0.17 0.15 -0.04 2.02 2.30 1n1sA1 GLN 628 HG2 -0.10 0.09 0.05 -0.04 2.40 2.40 1n1sA1 GLN 628 HG3 0.03 -0.05 -0.21 -0.04 2.39 2.12 1n1sA1 GLN 628 HE21 0.23 -0.11 -0.09 -0.04 6.97 6.96 1n1sA1 GLN 628 HE22 -0.04 0.06 -0.00 -0.04 7.69 7.66 1n1sA1 ASP 629 H -0.04 0.18 -0.37 -0.55 8.40 7.62 1n1sA1 ASP 629 HA 0.04 0.13 0.64 -0.75 4.63 4.67 1n1sA1 ASP 629 HB2 -0.02 0.05 0.01 -0.04 2.71 2.71 1n1sA1 ASP 629 HB3 0.00 -0.01 0.13 -0.04 2.70 2.77 1n1sA1 MET 630 H 0.01 0.58 -0.31 -0.55 8.47 8.20 1n1sA1 MET 630 HA 0.03 0.17 0.87 -0.75 4.52 4.84 1n1sA1 MET 630 HB2 -0.01 0.13 0.03 -0.04 2.15 2.26 1n1sA1 MET 630 HB3 -0.01 -0.03 0.07 -0.04 2.03 2.02 1n1sA1 MET 630 HG2 -0.01 -0.01 -0.10 -0.04 2.63 2.46 1n1sA1 MET 630 HG3 -0.03 -0.13 -0.13 -0.04 2.56 2.23 1n1sA1 MET 630 HE3 -0.04 -0.00 0.03 -0.04 2.10 2.04 1n1sA1 ILE 631 H 0.09 0.18 -0.07 -0.55 8.25 7.89 1n1sA1 ILE 631 HA 0.13 0.23 0.49 -0.75 4.18 4.27 1n1sA1 ILE 631 HB 0.09 -0.04 0.05 -0.04 1.89 1.94 1n1sA1 ILE 631 HG12 0.11 0.09 0.06 -0.04 1.49 1.71 1n1sA1 ILE 631 HG13 0.25 -0.06 -0.16 -0.04 1.21 1.20 1n1sA1 ILE 631 HG23 0.01 0.05 -0.06 -0.04 0.93 0.89 1n1sA1 ILE 631 HD13 0.08 -0.00 -0.06 -0.04 0.88 0.85 1n1sA1 GLY 632 H 0.15 0.10 -0.22 -0.55 8.43 7.91 1n1sA1 GLY 632 HA2 0.22 -0.01 0.36 -0.51 4.01 4.07 1n1sA1 GLY 632 HA3 0.12 -0.03 0.28 -0.51 4.01 3.87 1n1sA1 THR 633 H 0.02 -0.07 0.23 -0.55 8.28 7.91 1n1sA1 THR 633 HA 0.02 0.35 0.77 -0.75 4.39 4.77 1n1sA1 THR 633 HB -0.01 0.08 0.19 -0.04 4.32 4.53 1n1sA1 THR 633 HG23 -0.05 0.04 0.04 -0.04 1.22 1.21 1n1sA1 ASP 634 H -0.02 -0.07 -0.21 -0.55 8.40 7.55 1n1sA1 ASP 634 HA -0.13 0.13 -0.01 -0.75 4.63 3.87