============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. TYR 4 0.840 11.528 47.561 64.999 -99.200 -91.000 TRP 9 1.040 13.276 53.900 49.464 -99.200 -91.000 TRP6 9 1.020 12.069 51.987 50.146 -99.200 -91.000 TYR 11 0.840 4.347 54.365 48.135 -99.200 -91.000 PHE 13 1.000 10.592 62.333 53.361 -99.200 -91.000 TYR 21 0.840 -3.324 60.343 44.170 -99.200 -91.000 PHE 43 1.000 10.431 27.562 45.435 -99.200 -91.000 TYR 60 0.840 12.040 52.592 44.199 -99.200 -91.000 PHE 62 1.000 7.389 46.009 46.847 -99.200 -91.000 PHE 73 1.000 14.314 29.045 42.808 -99.200 -91.000 PHE 79 1.000 19.821 28.085 39.798 -99.200 -91.000 HIS 88 0.900 10.396 31.729 31.562 -99.200 -91.000 PHE 94 1.000 23.282 32.623 35.138 -99.200 -91.000 HIS 100 0.900 18.003 41.214 43.324 -99.200 -91.000 PHE 102 1.000 20.670 35.282 46.518 -99.200 -91.000 PHE 109 1.000 21.788 29.439 31.571 -99.200 -91.000 PHE 112 1.000 18.367 23.857 30.066 -99.200 -91.000 PHE 119 1.000 22.865 27.055 24.928 -99.200 -91.000 TYR 134 0.840 18.785 39.361 23.707 -99.200 -91.000 PHE 138 1.000 22.675 41.162 26.063 -99.200 -91.000 PHE 153 1.000 19.984 28.004 20.496 -99.200 -91.000 HIS 157 0.900 13.562 31.214 18.075 -99.200 -91.000 HIS 176 0.900 11.456 47.006 25.676 -99.200 -91.000 HIS 183 0.900 23.149 43.692 33.548 -99.200 -91.000 TRP 193 1.040 8.310 48.917 25.606 -99.200 -91.000 TRP6 193 1.020 7.899 46.646 26.087 -99.200 -91.000 TYR 198 0.840 1.576 43.430 34.535 -99.200 -91.000 TYR 216 0.840 7.277 56.434 35.035 -99.200 -91.000 TYR 223 0.840 12.867 61.274 38.135 -99.200 -91.000 TRP 233 1.040 22.796 76.956 39.418 -99.200 -91.000 TRP6 233 1.020 23.684 75.604 37.695 -99.200 -91.000 TRP 234 1.040 21.158 76.276 32.028 -99.200 -91.000 TRP6 234 1.020 23.501 76.207 32.325 -99.200 -91.000 HIS 244 0.900 25.460 86.382 21.943 -99.200 -91.000 PHE 245 1.000 30.668 79.970 22.766 -99.200 -91.000 PHE 254 1.000 16.436 66.452 36.558 -99.200 -91.000 TYR 255 0.840 16.392 60.936 28.673 -99.200 -91.000 TRP 256 1.040 24.151 61.579 31.444 -99.200 -91.000 TRP6 256 1.020 24.818 60.343 29.532 -99.200 -91.000 PHE 262 1.000 15.936 53.671 39.732 -99.200 -91.000 TYR 266 0.840 20.487 57.641 45.414 -99.200 -91.000 PHE 277 1.000 26.543 65.158 29.688 -99.200 -91.000 PHE 279 1.000 28.809 75.585 34.694 -99.200 -91.000 TYR 287 0.840 39.105 73.335 26.388 -99.200 -91.000 TYR 290 0.840 33.376 81.649 20.448 -99.200 -91.000 PHE 299 1.000 37.776 77.420 30.545 -99.200 -91.000 TRP 306 1.040 39.142 76.227 42.035 -99.200 -91.000 TRP6 306 1.020 37.617 75.749 40.293 -99.200 -91.000 TYR 317 0.840 35.449 82.743 24.504 -99.200 -91.000 PHE 322 1.000 38.191 80.162 36.257 -99.200 -91.000 TYR 326 0.840 36.914 80.132 41.540 -99.200 -91.000 TYR 334 0.840 28.779 76.438 52.791 -99.200 -91.000 TYR 347 0.840 40.072 64.285 47.188 -99.200 -91.000 TRP 352 1.040 34.821 70.617 36.718 -99.200 -91.000 TRP6 352 1.020 33.699 70.877 34.662 -99.200 -91.000 PHE 359 1.000 36.174 68.633 26.742 -99.200 -91.000 TRP 365 1.040 46.479 64.123 19.743 -99.200 -91.000 TRP6 365 1.020 45.268 62.723 21.216 -99.200 -91.000 TYR 367 0.840 46.855 74.615 14.476 -99.200 -91.000 PHE 374 1.000 40.959 52.363 19.995 -99.200 -91.000 TYR 377 0.840 40.708 59.719 19.446 -99.200 -91.000 PHE 378 1.000 38.509 53.655 24.503 -99.200 -91.000 TRP 382 1.040 39.342 56.045 29.038 -99.200 -91.000 TRP6 382 1.020 39.538 56.681 31.302 -99.200 -91.000 PHE 393 1.000 31.829 67.667 40.457 -99.200 -91.000 TYR 395 0.840 32.782 58.794 46.778 -99.200 -91.000 PHE 396 1.000 33.438 63.709 46.694 -99.200 -91.000 TYR 413 0.840 40.511 60.053 35.911 -99.200 -91.000 HIS 414 0.900 38.624 50.955 41.366 -99.200 -91.000 HIS 422 0.900 37.624 52.396 29.376 -99.200 -91.000 PHE 424 1.000 29.306 59.689 28.197 -99.200 -91.000 TYR 449 0.840 40.094 48.844 16.876 -99.200 -91.000 TRP 472 1.040 27.694 46.772 28.996 -99.200 -91.000 TRP6 472 1.020 26.257 47.314 30.792 -99.200 -91.000 PHE 485 1.000 35.115 53.157 44.829 -99.200 -91.000 PHE 489 1.000 30.522 55.789 43.046 -99.200 -91.000 HIS 501 0.900 25.079 50.222 25.708 -99.200 -91.000 TYR 504 0.840 25.731 59.500 23.227 -99.200 -91.000 HIS 505 0.900 18.348 57.135 19.892 -99.200 -91.000 PHE 529 1.000 -6.057 50.048 38.187 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n0fB1 SER 57 HA -0.02 -0.11 0.23 -0.75 4.49 3.84 3n0fB1 SER 57 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.92 3n0fB1 SER 57 HB3 -0.03 -0.02 0.03 -0.04 3.93 3.87 3n0fB1 ALA 58 H -0.05 0.05 0.10 -0.55 8.40 7.96 3n0fB1 ALA 58 HA -0.19 0.14 0.63 -0.75 4.34 4.16 3n0fB1 ALA 58 HB3 -0.38 -0.00 0.04 -0.04 1.41 1.03 3n0fB1 ASP 59 H -0.29 0.18 0.11 -0.55 8.40 7.85 3n0fB1 ASP 59 HA -0.15 0.16 0.94 -0.75 4.63 4.83 3n0fB1 ASP 59 HB2 -0.10 0.07 0.04 -0.04 2.71 2.69 3n0fB1 ASP 59 HB3 -0.12 -0.00 0.23 -0.04 2.70 2.76 3n0fB1 TYR 60 H -0.06 0.26 0.02 -0.55 8.29 7.95 3n0fB1 TYR 60 HA -0.04 0.17 0.64 -0.75 4.56 4.57 3n0fB1 TYR 60 HB2 -0.03 0.02 0.04 -0.04 3.06 3.05 3n0fB1 TYR 60 HB3 -0.03 0.01 0.13 -0.04 2.98 3.05 3n0fB1 TYR 60 HD2 -0.02 0.04 -0.04 -0.04 7.15 7.09 3n0fB1 TYR 60 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 3n0fB1 GLU 61 H -0.04 -0.01 -0.34 -0.55 8.60 7.67 3n0fB1 GLU 61 HA -0.03 0.15 0.62 -0.75 4.29 4.27 3n0fB1 GLU 61 HB2 -0.05 -0.09 0.09 -0.04 2.09 2.00 3n0fB1 GLU 61 HB3 -0.09 0.09 -0.04 -0.04 1.99 1.91 3n0fB1 GLU 61 HG2 -0.05 -0.01 0.02 -0.04 2.34 2.25 3n0fB1 GLU 61 HG3 -0.06 0.06 0.04 -0.04 2.34 2.34 3n0fB1 PRO 62 HA -0.19 0.02 0.47 -0.51 4.44 4.23 3n0fB1 PRO 62 HB2 -0.18 0.05 0.01 -0.04 2.28 2.12 3n0fB1 PRO 62 HB3 -0.10 0.01 0.11 -0.04 2.02 2.00 3n0fB1 PRO 62 HG2 -0.16 0.02 0.02 -0.04 2.03 1.87 3n0fB1 PRO 62 HG3 -0.10 0.04 0.06 -0.04 2.03 1.99 3n0fB1 PRO 62 HD2 -0.08 0.04 0.25 -0.04 3.68 3.85 3n0fB1 PRO 62 HD3 -0.05 0.23 0.25 -0.04 3.65 4.03 3n0fB1 ASN 63 H -0.46 0.05 0.22 -0.55 8.53 7.80 3n0fB1 ASN 63 HA -0.46 0.25 0.84 -0.75 4.76 4.64 3n0fB1 ASN 63 HB2 -1.77 -0.10 0.11 -0.04 2.88 1.08 3n0fB1 ASN 63 HB3 -1.65 -0.02 0.14 -0.04 2.79 1.22 3n0fB1 ASN 63 HD21 -0.14 0.04 0.01 -0.04 7.03 6.90 3n0fB1 ASN 63 HD22 -0.26 -0.02 0.05 -0.04 7.74 7.46 3n0fB1 SER 64 H -0.40 0.21 0.16 -0.55 8.46 7.88 3n0fB1 SER 64 HA -0.36 0.14 0.41 -0.75 4.49 3.93 3n0fB1 SER 64 HB2 -0.01 0.06 0.09 -0.04 3.95 4.05 3n0fB1 SER 64 HB3 -0.18 0.06 0.13 -0.04 3.93 3.90 3n0fB1 TRP 65 H -0.93 -0.03 -0.40 -0.55 7.97 6.06 3n0fB1 TRP 65 HA 0.04 0.31 0.91 -0.75 4.62 5.13 3n0fB1 TRP 65 HB2 0.04 0.04 0.09 -0.04 3.23 3.35 3n0fB1 TRP 65 HB3 0.02 -0.01 -0.00 -0.04 3.23 3.19 3n0fB1 TRP 65 HD1 -0.08 -0.03 -0.03 -0.04 7.22 7.04 3n0fB1 TRP 65 HE1 -0.04 0.03 0.03 -0.04 10.20 10.18 3n0fB1 TRP 65 HE3 -0.26 -0.02 -0.29 -0.04 7.59 6.97 3n0fB1 TRP 65 HZ2 -0.07 -0.01 0.05 -0.04 7.44 7.37 3n0fB1 TRP 65 HZ3 -0.31 0.01 0.04 -0.04 7.13 6.82 3n0fB1 TRP 65 HH2 -0.17 0.03 0.07 -0.04 7.19 7.08 3n0fB1 ASP 66 H -0.33 0.36 -0.22 -0.55 8.40 7.67 3n0fB1 ASP 66 HA -0.14 0.07 0.44 -0.75 4.63 4.24 3n0fB1 ASP 66 HB2 -0.10 0.11 0.15 -0.04 2.71 2.83 3n0fB1 ASP 66 HB3 -0.06 -0.09 0.10 -0.04 2.70 2.61 3n0fB1 TYR 67 H -0.05 0.16 0.20 -0.55 8.29 8.04 3n0fB1 TYR 67 HA 0.08 0.11 0.42 -0.75 4.56 4.42 3n0fB1 TYR 67 HB2 0.07 -0.04 0.12 -0.04 3.06 3.16 3n0fB1 TYR 67 HB3 0.06 0.08 0.07 -0.04 2.98 3.15 3n0fB1 TYR 67 HD2 0.07 -0.02 -0.04 -0.04 7.15 7.13 3n0fB1 TYR 67 HE2 0.06 0.03 -0.04 -0.04 6.85 6.86 3n0fB1 ASP 68 H 0.12 -0.01 -0.26 -0.55 8.40 7.71 3n0fB1 ASP 68 HA 0.10 0.12 0.34 -0.75 4.63 4.44 3n0fB1 ASP 68 HB2 0.06 -0.10 0.02 -0.04 2.71 2.66 3n0fB1 ASP 68 HB3 0.07 0.07 -0.09 -0.04 2.70 2.71 3n0fB1 PHE 69 H 0.18 0.08 -0.41 -0.55 8.34 7.62 3n0fB1 PHE 69 HA 0.00 0.11 0.56 -0.75 4.62 4.53 3n0fB1 PHE 69 HB2 -0.05 -0.08 -0.02 -0.04 3.15 2.96 3n0fB1 PHE 69 HB3 -0.06 0.04 0.04 -0.04 3.06 3.04 3n0fB1 PHE 69 HD2 -0.03 0.11 -0.02 -0.04 7.28 7.30 3n0fB1 PHE 69 HE2 -0.01 -0.01 -0.00 -0.04 7.38 7.32 3n0fB1 PHE 69 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.24 3n0fB1 LEU 70 H 0.10 0.56 -0.03 -0.55 8.37 8.46 3n0fB1 LEU 70 HA -0.35 0.05 0.37 -0.75 4.35 3.66 3n0fB1 LEU 70 HB2 0.11 -0.03 -0.03 -0.04 1.64 1.64 3n0fB1 LEU 70 HB3 0.04 -0.01 -0.06 -0.04 1.64 1.57 3n0fB1 LEU 70 HG 0.18 0.02 -0.03 -0.04 1.64 1.78 3n0fB1 LEU 70 HD13 0.13 0.01 -0.00 -0.04 0.93 1.02 3n0fB1 LEU 70 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 3n0fB1 LEU 71 H 0.09 0.40 -0.18 -0.55 8.37 8.14 3n0fB1 LEU 71 HA 0.00 0.15 0.78 -0.75 4.35 4.53 3n0fB1 LEU 71 HB2 0.14 0.11 0.23 -0.04 1.64 2.08 3n0fB1 LEU 71 HB3 0.07 -0.07 0.22 -0.04 1.64 1.81 3n0fB1 LEU 71 HG 0.01 0.02 -0.01 -0.04 1.64 1.63 3n0fB1 LEU 71 HD13 0.14 0.02 -0.18 -0.04 0.93 0.87 3n0fB1 LEU 71 HD23 -0.01 -0.06 -0.21 -0.04 0.89 0.56 3n0fB1 SER 72 H -0.07 0.48 -0.21 -0.55 8.46 8.11 3n0fB1 SER 72 HA 0.01 0.08 0.47 -0.75 4.49 4.29 3n0fB1 SER 72 HB2 -0.00 0.25 -0.30 -0.04 3.95 3.86 3n0fB1 SER 72 HB3 -0.07 0.09 -0.01 -0.04 3.93 3.90 3n0fB1 SER 78 HA 0.02 0.01 0.27 -0.75 4.49 4.05 3n0fB1 SER 78 HB2 0.03 0.05 0.11 -0.04 3.95 4.09 3n0fB1 SER 78 HB3 0.04 -0.07 0.23 -0.04 3.93 4.09 3n0fB1 ILE 79 H 0.07 0.23 0.26 -0.55 8.25 8.26 3n0fB1 ILE 79 HA 0.29 0.04 0.41 -0.75 4.18 4.16 3n0fB1 ILE 79 HB 0.08 0.02 0.12 -0.04 1.89 2.07 3n0fB1 ILE 79 HG12 0.04 -0.03 1.23 -0.04 1.49 2.70 3n0fB1 ILE 79 HG13 0.05 0.01 -1.17 -0.04 1.21 0.06 3n0fB1 ILE 79 HG23 0.08 0.02 0.09 -0.04 0.93 1.07 3n0fB1 ILE 79 HD13 0.00 0.02 0.10 -0.04 0.88 0.97 3n0fB1 GLU 80 H 0.05 0.29 -1.12 -0.55 8.60 7.28 3n0fB1 GLU 80 HA 0.05 0.25 0.67 -0.75 4.29 4.51 3n0fB1 GLU 80 HB2 0.03 0.05 0.00 -0.04 2.09 2.13 3n0fB1 GLU 80 HB3 0.02 0.05 0.01 -0.04 1.99 2.03 3n0fB1 GLU 80 HG2 0.02 -0.05 -0.19 -0.04 2.34 2.07 3n0fB1 GLU 80 HG3 0.03 0.03 0.06 -0.04 2.34 2.42 3n0fB1 VAL 81 H -0.00 0.42 0.09 -0.55 8.24 8.20 3n0fB1 VAL 81 HA -0.03 0.07 0.46 -0.75 4.13 3.88 3n0fB1 VAL 81 HB -0.13 -0.01 0.03 -0.04 2.12 1.98 3n0fB1 VAL 81 HG13 -0.04 0.01 0.07 -0.04 0.97 0.96 3n0fB1 VAL 81 HG23 -0.19 0.10 0.09 -0.04 0.95 0.91 3n0fB1 TYR 82 H 0.08 0.13 -0.47 -0.55 8.29 7.48 3n0fB1 TYR 82 HA -0.03 0.06 0.42 -0.75 4.56 4.26 3n0fB1 TYR 82 HB2 -0.01 0.12 0.00 -0.04 3.06 3.13 3n0fB1 TYR 82 HB3 -0.03 0.06 -0.08 -0.04 2.98 2.89 3n0fB1 TYR 82 HD2 -0.01 -0.04 0.01 -0.04 7.15 7.07 3n0fB1 TYR 82 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 3n0fB1 LYS 83 H 0.11 0.28 -0.26 -0.55 8.42 7.99 3n0fB1 LYS 83 HA 0.02 -0.00 0.36 -0.75 4.32 3.94 3n0fB1 LYS 83 HB2 0.07 0.29 0.23 -0.04 1.87 2.42 3n0fB1 LYS 83 HB3 0.05 0.13 0.20 -0.04 1.79 2.13 3n0fB1 LYS 83 HG2 0.06 -0.13 -0.26 -0.04 1.46 1.09 3n0fB1 LYS 83 HG3 0.11 -0.04 -0.14 -0.04 1.46 1.34 3n0fB1 LYS 83 HD2 0.06 -0.14 0.01 -0.04 1.69 1.58 3n0fB1 LYS 83 HD3 0.06 0.46 0.13 -0.04 1.68 2.29 3n0fB1 LYS 83 HE2 0.04 0.03 0.11 -0.04 2.99 3.13 3n0fB1 LYS 83 HE3 0.04 -0.10 -0.01 -0.04 2.99 2.87 3n0fB1 ASP 84 H 0.02 0.33 -0.46 -0.55 8.40 7.73 3n0fB1 ASP 84 HA 0.02 0.05 0.54 -0.75 4.63 4.49 3n0fB1 ASP 84 HB2 -0.00 0.09 0.12 -0.04 2.71 2.87 3n0fB1 ASP 84 HB3 0.01 -0.05 0.01 -0.04 2.70 2.63 3n0fB1 LYS 85 H -0.02 0.53 -0.03 -0.55 8.42 8.35 3n0fB1 LYS 85 HA -0.01 0.00 0.48 -0.75 4.32 4.04 3n0fB1 LYS 85 HB2 -0.04 0.08 0.16 -0.04 1.87 2.03 3n0fB1 LYS 85 HB3 -0.01 0.09 0.14 -0.04 1.79 1.97 3n0fB1 LYS 85 HG2 -0.00 0.02 -0.00 -0.04 1.46 1.43 3n0fB1 LYS 85 HG3 -0.01 -0.02 -0.09 -0.04 1.46 1.30 3n0fB1 LYS 85 HD2 -0.00 -0.08 0.12 -0.04 1.69 1.69 3n0fB1 LYS 85 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 3n0fB1 LYS 85 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 3n0fB1 LYS 85 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 3n0fB1 ALA 86 H -0.09 0.69 -0.18 -0.55 8.40 8.27 3n0fB1 ALA 86 HA -0.21 0.02 0.41 -0.75 4.34 3.81 3n0fB1 ALA 86 HB3 -0.84 0.03 0.05 -0.04 1.41 0.61 3n0fB1 LYS 87 H -0.05 0.49 -0.16 -0.55 8.42 8.14 3n0fB1 LYS 87 HA 0.20 -0.02 0.44 -0.75 4.32 4.19 3n0fB1 LYS 87 HB2 0.05 0.14 0.18 -0.04 1.87 2.20 3n0fB1 LYS 87 HB3 0.09 -0.05 0.03 -0.04 1.79 1.82 3n0fB1 LYS 87 HG2 0.20 -0.13 0.07 -0.04 1.46 1.55 3n0fB1 LYS 87 HG3 0.18 0.04 0.10 -0.04 1.46 1.74 3n0fB1 LYS 87 HD2 0.12 -0.09 -0.08 -0.04 1.69 1.60 3n0fB1 LYS 87 HD3 0.07 0.16 -0.06 -0.04 1.68 1.81 3n0fB1 LYS 87 HE2 0.07 0.00 -0.00 -0.04 2.99 3.02 3n0fB1 LYS 87 HE3 0.08 -0.07 0.00 -0.04 2.99 2.96 3n0fB1 LYS 88 H 0.02 0.50 -0.24 -0.55 8.42 8.15 3n0fB1 LYS 88 HA 0.04 0.01 0.42 -0.75 4.32 4.04 3n0fB1 LYS 88 HB2 0.02 0.15 0.16 -0.04 1.87 2.15 3n0fB1 LYS 88 HB3 0.01 0.06 0.13 -0.04 1.79 1.95 3n0fB1 LYS 88 HG2 0.02 -0.06 -0.04 -0.04 1.46 1.34 3n0fB1 LYS 88 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 3n0fB1 LYS 88 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 3n0fB1 LYS 88 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 3n0fB1 LYS 88 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 3n0fB1 LYS 88 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 3n0fB1 LEU 89 H 0.01 0.58 -0.11 -0.55 8.37 8.31 3n0fB1 LEU 89 HA 0.02 -0.04 0.39 -0.75 4.35 3.97 3n0fB1 LEU 89 HB2 0.00 0.15 0.17 -0.04 1.64 1.92 3n0fB1 LEU 89 HB3 0.01 -0.04 0.01 -0.04 1.64 1.57 3n0fB1 LEU 89 HG -0.02 0.22 0.13 -0.04 1.64 1.93 3n0fB1 LEU 89 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.69 3n0fB1 LEU 89 HD23 -0.04 -0.02 0.04 -0.04 0.89 0.82 3n0fB1 GLU 90 H 0.12 0.60 -0.18 -0.55 8.60 8.59 3n0fB1 GLU 90 HA 0.35 -0.00 0.38 -0.75 4.29 4.26 3n0fB1 GLU 90 HB2 0.36 0.14 0.13 -0.04 2.09 2.67 3n0fB1 GLU 90 HB3 0.24 0.08 0.13 -0.04 1.99 2.41 3n0fB1 GLU 90 HG2 0.26 -0.05 -0.09 -0.04 2.34 2.42 3n0fB1 GLU 90 HG3 0.17 -0.01 0.02 -0.04 2.34 2.48 3n0fB1 ALA 91 H 0.12 0.59 -0.16 -0.55 8.40 8.40 3n0fB1 ALA 91 HA 0.13 0.01 0.45 -0.75 4.34 4.18 3n0fB1 ALA 91 HB3 0.07 0.04 0.12 -0.04 1.41 1.60 3n0fB1 GLU 92 H 0.06 0.52 -0.15 -0.55 8.60 8.47 3n0fB1 GLU 92 HA 0.02 0.01 0.42 -0.75 4.29 3.99 3n0fB1 GLU 92 HB2 0.02 0.09 0.13 -0.04 2.09 2.29 3n0fB1 GLU 92 HB3 0.01 0.11 0.08 -0.04 1.99 2.15 3n0fB1 GLU 92 HG2 -0.01 -0.05 -0.08 -0.04 2.34 2.17 3n0fB1 GLU 92 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 3n0fB1 VAL 93 H 0.03 0.47 -0.26 -0.55 8.24 7.94 3n0fB1 VAL 93 HA -0.13 0.01 0.48 -0.75 4.13 3.74 3n0fB1 VAL 93 HB -0.17 0.15 0.08 -0.04 2.12 2.13 3n0fB1 VAL 93 HG13 -0.66 -0.02 -0.10 -0.04 0.97 0.15 3n0fB1 VAL 93 HG23 -0.04 0.04 -0.04 -0.04 0.95 0.86 3n0fB1 ARG 94 H 0.07 0.48 -0.19 -0.55 8.46 8.26 3n0fB1 ARG 94 HA -0.02 0.00 0.42 -0.75 4.34 3.98 3n0fB1 ARG 94 HB2 0.29 0.08 0.15 -0.04 1.90 2.38 3n0fB1 ARG 94 HB3 0.11 0.11 0.16 -0.04 1.80 2.14 3n0fB1 ARG 94 HG2 0.11 -0.06 0.04 -0.04 1.67 1.72 3n0fB1 ARG 94 HG3 0.22 -0.02 0.03 -0.04 1.67 1.86 3n0fB1 ARG 94 HD2 0.09 -0.02 -0.03 -0.04 3.22 3.21 3n0fB1 ARG 94 HD3 0.10 0.00 -0.01 -0.04 3.22 3.27 3n0fB1 ARG 95 H 0.02 0.67 -0.06 -0.55 8.46 8.53 3n0fB1 ARG 95 HA 0.01 0.01 0.35 -0.75 4.34 3.96 3n0fB1 ARG 95 HB2 0.02 0.01 0.09 -0.04 1.90 1.98 3n0fB1 ARG 95 HB3 0.00 0.13 0.14 -0.04 1.80 2.03 3n0fB1 ARG 95 HG2 -0.01 -0.02 -0.23 -0.04 1.67 1.37 3n0fB1 ARG 95 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 3n0fB1 ARG 95 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 3n0fB1 ARG 95 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 3n0fB1 GLU 96 H -0.05 0.39 -0.37 -0.55 8.60 8.02 3n0fB1 GLU 96 HA -0.04 0.03 0.46 -0.75 4.29 3.99 3n0fB1 GLU 96 HB2 -0.09 0.08 0.12 -0.04 2.09 2.16 3n0fB1 GLU 96 HB3 -0.06 -0.05 0.02 -0.04 1.99 1.86 3n0fB1 GLU 96 HG2 -0.03 0.28 0.10 -0.04 2.34 2.65 3n0fB1 GLU 96 HG3 -0.03 -0.09 0.01 -0.04 2.34 2.18 3n0fB1 ILE 97 H -0.10 0.44 -0.22 -0.55 8.25 7.83 3n0fB1 ILE 97 HA -0.07 0.05 0.52 -0.75 4.18 3.92 3n0fB1 ILE 97 HB -0.11 0.09 0.12 -0.04 1.89 1.95 3n0fB1 ILE 97 HG12 -0.15 -0.06 -0.05 -0.04 1.49 1.19 3n0fB1 ILE 97 HG13 -0.24 0.10 -0.00 -0.04 1.21 1.03 3n0fB1 ILE 97 HG23 -0.05 -0.02 -0.20 -0.04 0.93 0.62 3n0fB1 ILE 97 HD13 -0.42 -0.03 -0.08 -0.04 0.88 0.31 3n0fB1 ASN 98 H -0.02 0.35 -0.25 -0.55 8.53 8.07 3n0fB1 ASN 98 HA 0.01 0.10 0.57 -0.75 4.76 4.68 3n0fB1 ASN 98 HB2 0.01 0.10 0.08 -0.04 2.88 3.02 3n0fB1 ASN 98 HB3 0.02 -0.09 0.03 -0.04 2.79 2.71 3n0fB1 ASN 98 HD21 0.06 -0.14 -0.01 -0.04 7.03 6.90 3n0fB1 ASN 98 HD22 0.03 0.51 0.00 -0.04 7.74 8.24 3n0fB1 ASN 99 H -0.02 0.20 -0.37 -0.55 8.53 7.79 3n0fB1 ASN 99 HA -0.01 -0.09 0.32 -0.75 4.76 4.22 3n0fB1 ASN 99 HB2 -0.02 0.06 0.08 -0.04 2.88 2.95 3n0fB1 ASN 99 HB3 -0.04 0.17 0.05 -0.04 2.79 2.94 3n0fB1 ASN 99 HD21 -0.04 0.07 -0.26 -0.04 7.03 6.76 3n0fB1 ASN 99 HD22 -0.03 0.01 -0.09 -0.04 7.74 7.59 3n0fB1 GLU 100 H -0.01 0.07 0.24 -0.55 8.60 8.35 3n0fB1 GLU 100 HA -0.02 0.15 0.44 -0.75 4.29 4.11 3n0fB1 GLU 100 HB2 -0.01 -0.10 0.15 -0.04 2.09 2.09 3n0fB1 GLU 100 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.98 3n0fB1 GLU 100 HG2 0.02 -0.04 0.06 -0.04 2.34 2.34 3n0fB1 GLU 100 HG3 0.02 0.11 0.08 -0.04 2.34 2.51 3n0fB1 LYS 101 H -0.04 0.06 -0.08 -0.55 8.42 7.80 3n0fB1 LYS 101 HA -0.09 0.12 0.47 -0.75 4.32 4.07 3n0fB1 LYS 101 HB2 -0.04 -0.01 0.20 -0.04 1.87 1.98 3n0fB1 LYS 101 HB3 -0.04 0.01 0.08 -0.04 1.79 1.80 3n0fB1 LYS 101 HG2 -0.02 -0.05 0.08 -0.04 1.46 1.43 3n0fB1 LYS 101 HG3 -0.03 0.02 0.01 -0.04 1.46 1.41 3n0fB1 LYS 101 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 3n0fB1 LYS 101 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 3n0fB1 LYS 101 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 3n0fB1 LYS 101 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3n0fB1 ALA 102 H -0.17 0.73 -0.38 -0.55 8.40 8.03 3n0fB1 ALA 102 HA -0.09 0.09 0.91 -0.75 4.34 4.51 3n0fB1 ALA 102 HB3 -0.07 0.03 -0.13 -0.04 1.41 1.20 3n0fB1 GLU 103 H -0.07 0.14 0.09 -0.55 8.60 8.21 3n0fB1 GLU 103 HA -0.12 0.06 0.41 -0.75 4.29 3.89 3n0fB1 GLU 103 HB2 -0.01 -0.06 0.16 -0.04 2.09 2.14 3n0fB1 GLU 103 HB3 0.02 -0.07 0.07 -0.04 1.99 1.96 3n0fB1 GLU 103 HG2 -0.03 0.05 0.12 -0.04 2.34 2.44 3n0fB1 GLU 103 HG3 -0.00 0.02 0.06 -0.04 2.34 2.39 3n0fB1 PHE 104 H -0.06 0.18 0.24 -0.55 8.34 8.15 3n0fB1 PHE 104 HA -0.04 0.20 0.37 -0.75 4.62 4.40 3n0fB1 PHE 104 HB2 0.17 -0.07 0.16 -0.04 3.15 3.37 3n0fB1 PHE 104 HB3 0.05 0.02 -0.01 -0.04 3.06 3.07 3n0fB1 PHE 104 HD2 0.12 -0.03 0.06 -0.04 7.28 7.39 3n0fB1 PHE 104 HE2 0.11 0.04 -0.00 -0.04 7.38 7.49 3n0fB1 PHE 104 HZ 0.08 0.06 0.04 -0.04 7.32 7.45 3n0fB1 LEU 105 H 0.16 0.12 -0.09 -0.55 8.37 8.00 3n0fB1 LEU 105 HA -0.00 0.09 0.42 -0.75 4.35 4.10 3n0fB1 LEU 105 HB2 0.08 0.03 0.09 -0.04 1.64 1.80 3n0fB1 LEU 105 HB3 0.07 -0.03 0.07 -0.04 1.64 1.71 3n0fB1 LEU 105 HG 0.07 0.04 -0.34 -0.04 1.64 1.36 3n0fB1 LEU 105 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 3n0fB1 LEU 105 HD23 0.11 0.01 -0.04 -0.04 0.89 0.92 3n0fB1 THR 106 H 0.04 0.05 -0.26 -0.55 8.28 7.55 3n0fB1 THR 106 HA 0.03 0.01 0.32 -0.75 4.39 4.00 3n0fB1 THR 106 HB -0.01 0.22 0.04 -0.04 4.32 4.53 3n0fB1 THR 106 HG23 0.01 0.00 -0.01 -0.04 1.22 1.17 3n0fB1 LEU 107 H -0.00 0.52 -0.31 -0.55 8.37 8.03 3n0fB1 LEU 107 HA -0.03 0.04 0.45 -0.75 4.35 4.05 3n0fB1 LEU 107 HB2 -0.03 0.06 -0.12 -0.04 1.64 1.51 3n0fB1 LEU 107 HB3 0.02 0.05 0.08 -0.04 1.64 1.75 3n0fB1 LEU 107 HG -0.03 -0.01 0.04 -0.04 1.64 1.59 3n0fB1 LEU 107 HD13 0.02 0.04 -0.07 -0.04 0.93 0.87 3n0fB1 LEU 107 HD23 -0.04 -0.03 -0.23 -0.04 0.89 0.55 3n0fB1 LEU 108 H -0.07 0.70 0.01 -0.55 8.37 8.46 3n0fB1 LEU 108 HA -0.12 0.05 0.42 -0.75 4.35 3.94 3n0fB1 LEU 108 HB2 -0.12 0.03 0.14 -0.04 1.64 1.65 3n0fB1 LEU 108 HB3 -0.15 -0.06 -0.03 -0.04 1.64 1.37 3n0fB1 LEU 108 HG -0.37 0.24 0.01 -0.04 1.64 1.47 3n0fB1 LEU 108 HD13 -0.39 -0.05 -0.05 -0.04 0.93 0.40 3n0fB1 LEU 108 HD23 -0.54 -0.00 -0.05 -0.04 0.89 0.26 3n0fB1 GLU 109 H -0.02 0.55 -0.25 -0.55 8.60 8.33 3n0fB1 GLU 109 HA 0.02 0.02 0.42 -0.75 4.29 4.00 3n0fB1 GLU 109 HB2 0.04 0.13 0.08 -0.04 2.09 2.30 3n0fB1 GLU 109 HB3 0.06 -0.04 -0.01 -0.04 1.99 1.97 3n0fB1 GLU 109 HG2 0.12 -0.04 -0.05 -0.04 2.34 2.33 3n0fB1 GLU 109 HG3 0.03 0.14 -0.02 -0.04 2.34 2.45 3n0fB1 LEU 110 H -0.02 0.42 -0.24 -0.55 8.37 7.98 3n0fB1 LEU 110 HA -0.03 -0.02 0.39 -0.75 4.35 3.94 3n0fB1 LEU 110 HB2 -0.03 0.01 0.10 -0.04 1.64 1.68 3n0fB1 LEU 110 HB3 -0.05 0.18 0.21 -0.04 1.64 1.93 3n0fB1 LEU 110 HG -0.10 -0.00 -0.30 -0.04 1.64 1.20 3n0fB1 LEU 110 HD13 -0.07 -0.04 -0.02 -0.04 0.93 0.76 3n0fB1 LEU 110 HD23 -0.07 0.01 -0.16 -0.04 0.89 0.63 3n0fB1 ILE 111 H -0.05 0.63 -0.08 -0.55 8.25 8.20 3n0fB1 ILE 111 HA -0.07 -0.02 0.32 -0.75 4.18 3.66 3n0fB1 ILE 111 HB -0.05 0.09 0.12 -0.04 1.89 2.01 3n0fB1 ILE 111 HG12 -0.07 -0.06 0.04 -0.04 1.49 1.35 3n0fB1 ILE 111 HG13 -0.07 0.21 0.12 -0.04 1.21 1.43 3n0fB1 ILE 111 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 3n0fB1 ILE 111 HD13 -0.09 -0.00 -0.02 -0.04 0.88 0.73 3n0fB1 ASP 112 H -0.02 0.58 -0.28 -0.55 8.40 8.14 3n0fB1 ASP 112 HA 0.02 -0.01 0.33 -0.75 4.63 4.21 3n0fB1 ASP 112 HB2 0.01 0.08 0.11 -0.04 2.71 2.87 3n0fB1 ASP 112 HB3 0.02 0.11 0.16 -0.04 2.70 2.95 3n0fB1 ASN 113 H -0.03 0.64 -0.15 -0.55 8.53 8.45 3n0fB1 ASN 113 HA -0.08 -0.01 0.37 -0.75 4.76 4.29 3n0fB1 ASN 113 HB2 -0.11 0.12 0.16 -0.04 2.88 3.01 3n0fB1 ASN 113 HB3 -0.33 -0.07 -0.05 -0.04 2.79 2.29 3n0fB1 ASN 113 HD21 0.10 -0.08 -0.06 -0.04 7.03 6.95 3n0fB1 ASN 113 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 3n0fB1 VAL 114 H -0.07 0.68 -0.11 -0.55 8.24 8.19 3n0fB1 VAL 114 HA -0.06 -0.01 0.32 -0.75 4.13 3.61 3n0fB1 VAL 114 HB -0.05 0.17 0.10 -0.04 2.12 2.30 3n0fB1 VAL 114 HG13 0.04 -0.05 -0.29 -0.04 0.97 0.62 3n0fB1 VAL 114 HG23 -0.18 0.05 -0.05 -0.04 0.95 0.73 3n0fB1 GLN 115 H 0.01 0.62 -0.21 -0.55 8.47 8.34 3n0fB1 GLN 115 HA 0.06 -0.24 0.45 -0.75 4.36 3.88 3n0fB1 GLN 115 HB2 0.04 0.17 0.13 -0.04 2.15 2.45 3n0fB1 GLN 115 HB3 0.06 0.00 -0.02 -0.04 2.02 2.02 3n0fB1 GLN 115 HG2 0.11 -0.16 -0.02 -0.04 2.40 2.29 3n0fB1 GLN 115 HG3 0.06 0.19 0.00 -0.04 2.39 2.60 3n0fB1 GLN 115 HE21 0.13 0.02 -0.08 -0.04 6.97 6.99 3n0fB1 GLN 115 HE22 0.07 0.03 -0.05 -0.04 7.69 7.71 3n0fB1 ARG 116 H 0.01 0.58 0.01 -0.55 8.46 8.51 3n0fB1 ARG 116 HA 0.03 0.06 0.34 -0.75 4.34 4.01 3n0fB1 ARG 116 HB2 0.01 0.02 0.07 -0.04 1.90 1.95 3n0fB1 ARG 116 HB3 0.08 -0.00 -0.02 -0.04 1.80 1.81 3n0fB1 ARG 116 HG2 0.03 -0.04 0.03 -0.04 1.67 1.65 3n0fB1 ARG 116 HG3 0.04 0.03 -0.03 -0.04 1.67 1.67 3n0fB1 ARG 116 HD2 0.11 0.03 -0.02 -0.04 3.22 3.29 3n0fB1 ARG 116 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 3n0fB1 LEU 117 H -0.04 0.55 -0.31 -0.55 8.37 8.03 3n0fB1 LEU 117 HA -0.01 0.06 0.37 -0.75 4.35 4.02 3n0fB1 LEU 117 HB2 -0.05 0.07 0.04 -0.04 1.64 1.66 3n0fB1 LEU 117 HB3 -0.03 -0.07 0.05 -0.04 1.64 1.55 3n0fB1 LEU 117 HG -0.22 0.08 -0.00 -0.04 1.64 1.46 3n0fB1 LEU 117 HD13 -0.42 -0.04 -0.20 -0.04 0.93 0.22 3n0fB1 LEU 117 HD23 -0.15 -0.01 -0.17 -0.04 0.89 0.52 3n0fB1 GLY 118 H 0.03 0.37 -0.78 -0.55 8.43 7.50 3n0fB1 GLY 118 HA2 0.01 0.04 0.29 -0.51 4.01 3.84 3n0fB1 GLY 118 HA3 0.08 0.12 0.53 -0.51 4.01 4.23 3n0fB1 LEU 119 H 0.07 0.60 0.04 -0.55 8.37 8.53 3n0fB1 LEU 119 HA 0.04 0.19 0.76 -0.75 4.35 4.58 3n0fB1 LEU 119 HB2 0.11 0.14 0.00 -0.04 1.64 1.86 3n0fB1 LEU 119 HB3 0.22 -0.11 0.04 -0.04 1.64 1.74 3n0fB1 LEU 119 HG 0.11 0.13 -0.28 -0.04 1.64 1.57 3n0fB1 LEU 119 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.87 3n0fB1 LEU 119 HD23 0.11 0.00 -0.10 -0.04 0.89 0.86 3n0fB1 GLY 120 H 0.10 0.24 -0.12 -0.55 8.43 8.09 3n0fB1 GLY 120 HA2 0.10 0.04 0.19 -0.51 4.01 3.83 3n0fB1 GLY 120 HA3 0.11 0.12 0.22 -0.51 4.01 3.95 3n0fB1 TYR 121 H 0.29 0.21 -0.26 -0.55 8.29 7.97 3n0fB1 TYR 121 HA -0.11 0.06 0.32 -0.75 4.56 4.08 3n0fB1 TYR 121 HB2 -0.29 -0.01 0.07 -0.04 3.06 2.78 3n0fB1 TYR 121 HB3 0.08 0.03 0.04 -0.04 2.98 3.10 3n0fB1 TYR 121 HD2 -0.51 -0.03 -0.15 -0.04 7.15 6.43 3n0fB1 TYR 121 HE2 -0.29 0.09 0.00 -0.04 6.85 6.62 3n0fB1 ARG 122 H -0.88 0.42 -0.63 -0.55 8.46 6.81 3n0fB1 ARG 122 HA -1.78 0.09 0.67 -0.75 4.34 2.56 3n0fB1 ARG 122 HB2 -1.59 -0.02 0.01 -0.04 1.90 0.26 3n0fB1 ARG 122 HB3 -0.95 0.24 0.08 -0.04 1.80 1.12 3n0fB1 ARG 122 HG2 -1.38 -0.02 -0.09 -0.04 1.67 0.14 3n0fB1 ARG 122 HG3 -0.67 -0.06 0.07 -0.04 1.67 0.97 3n0fB1 ARG 122 HD2 -0.36 0.04 -0.02 -0.04 3.22 2.84 3n0fB1 ARG 122 HD3 -0.27 -0.06 -0.01 -0.04 3.22 2.84 3n0fB1 PHE 123 H -0.18 0.47 -0.12 -0.55 8.34 7.96 3n0fB1 PHE 123 HA -0.04 0.15 0.85 -0.75 4.62 4.82 3n0fB1 PHE 123 HB2 -0.08 0.06 0.02 -0.04 3.15 3.11 3n0fB1 PHE 123 HB3 -0.04 -0.08 0.13 -0.04 3.06 3.03 3n0fB1 PHE 123 HD2 -0.06 0.04 -0.09 -0.04 7.28 7.12 3n0fB1 PHE 123 HE2 -0.01 0.04 -0.05 -0.04 7.38 7.32 3n0fB1 PHE 123 HZ 0.03 -0.03 0.01 -0.04 7.32 7.28 3n0fB1 GLU 124 H -0.08 0.25 -0.31 -0.55 8.60 7.91 3n0fB1 GLU 124 HA 0.06 0.10 0.36 -0.75 4.29 4.05 3n0fB1 GLU 124 HB2 0.00 0.12 0.08 -0.04 2.09 2.26 3n0fB1 GLU 124 HB3 0.07 -0.02 0.02 -0.04 1.99 2.02 3n0fB1 GLU 124 HG2 0.12 0.02 -0.02 -0.04 2.34 2.41 3n0fB1 GLU 124 HG3 0.07 0.01 0.01 -0.04 2.34 2.40 3n0fB1 SER 125 H 0.08 0.15 -0.08 -0.55 8.46 8.06 3n0fB1 SER 125 HA 0.05 0.10 0.42 -0.75 4.49 4.31 3n0fB1 SER 125 HB2 0.05 0.04 0.04 -0.04 3.95 4.04 3n0fB1 SER 125 HB3 0.06 0.03 0.09 -0.04 3.93 4.08 3n0fB1 ASP 126 H 0.10 0.07 -0.35 -0.55 8.40 7.67 3n0fB1 ASP 126 HA 0.05 0.05 0.38 -0.75 4.63 4.36 3n0fB1 ASP 126 HB2 0.15 0.11 0.10 -0.04 2.71 3.03 3n0fB1 ASP 126 HB3 0.05 0.03 -0.03 -0.04 2.70 2.71 3n0fB1 ILE 127 H 0.02 0.61 -0.09 -0.55 8.25 8.25 3n0fB1 ILE 127 HA -0.06 0.00 0.40 -0.75 4.18 3.76 3n0fB1 ILE 127 HB -0.18 0.15 0.15 -0.04 1.89 1.97 3n0fB1 ILE 127 HG12 -0.05 -0.08 0.02 -0.04 1.49 1.34 3n0fB1 ILE 127 HG13 0.02 0.18 0.08 -0.04 1.21 1.45 3n0fB1 ILE 127 HG23 -0.33 -0.01 -0.14 -0.04 0.93 0.41 3n0fB1 ILE 127 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.78 3n0fB1 ARG 128 H -0.05 0.48 -0.08 -0.55 8.46 8.25 3n0fB1 ARG 128 HA 0.14 0.04 0.36 -0.75 4.34 4.13 3n0fB1 ARG 128 HB2 0.06 0.05 0.13 -0.04 1.90 2.09 3n0fB1 ARG 128 HB3 0.13 -0.01 0.04 -0.04 1.80 1.92 3n0fB1 ARG 128 HG2 0.05 0.01 0.08 -0.04 1.67 1.77 3n0fB1 ARG 128 HG3 0.02 0.20 0.08 -0.04 1.67 1.93 3n0fB1 ARG 128 HD2 0.07 -0.03 -0.01 -0.04 3.22 3.21 3n0fB1 ARG 128 HD3 0.03 -0.07 0.01 -0.04 3.22 3.15 3n0fB1 ARG 129 H 0.05 0.47 -0.23 -0.55 8.46 8.19 3n0fB1 ARG 129 HA 0.08 -0.03 0.40 -0.75 4.34 4.04 3n0fB1 ARG 129 HB2 0.04 0.13 0.18 -0.04 1.90 2.21 3n0fB1 ARG 129 HB3 0.04 0.15 0.17 -0.04 1.80 2.11 3n0fB1 ARG 129 HG2 0.04 -0.02 -0.05 -0.04 1.67 1.61 3n0fB1 ARG 129 HG3 0.05 -0.04 0.05 -0.04 1.67 1.68 3n0fB1 ARG 129 HD2 0.04 0.02 0.00 -0.04 3.22 3.24 3n0fB1 ARG 129 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.17 3n0fB1 ALA 130 H 0.01 0.59 -0.02 -0.55 8.40 8.44 3n0fB1 ALA 130 HA 0.06 0.01 0.41 -0.75 4.34 4.06 3n0fB1 ALA 130 HB3 -0.01 0.06 0.11 -0.04 1.41 1.53 3n0fB1 LEU 131 H -0.06 0.71 -0.07 -0.55 8.37 8.40 3n0fB1 LEU 131 HA -0.14 -0.06 0.37 -0.75 4.35 3.76 3n0fB1 LEU 131 HB2 -0.16 0.17 0.11 -0.04 1.64 1.73 3n0fB1 LEU 131 HB3 -0.68 -0.07 -0.02 -0.04 1.64 0.82 3n0fB1 LEU 131 HG -0.14 0.06 0.00 -0.04 1.64 1.52 3n0fB1 LEU 131 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.64 3n0fB1 LEU 131 HD23 -0.22 -0.04 -0.05 -0.04 0.89 0.54 3n0fB1 ASP 132 H 0.02 0.54 -0.38 -0.55 8.40 8.03 3n0fB1 ASP 132 HA -0.04 0.00 0.54 -0.75 4.63 4.38 3n0fB1 ASP 132 HB2 0.24 0.26 0.16 -0.04 2.71 3.33 3n0fB1 ASP 132 HB3 0.10 0.04 0.16 -0.04 2.70 2.96 3n0fB1 ARG 133 H 0.06 0.67 0.08 -0.55 8.46 8.72 3n0fB1 ARG 133 HA 0.05 0.00 0.58 -0.75 4.34 4.21 3n0fB1 ARG 133 HB2 0.10 -0.07 0.16 -0.04 1.90 2.05 3n0fB1 ARG 133 HB3 0.08 0.03 0.13 -0.04 1.80 2.00 3n0fB1 ARG 133 HG2 0.12 0.14 0.14 -0.04 1.67 2.03 3n0fB1 ARG 133 HG3 0.26 -0.01 -0.17 -0.04 1.67 1.70 3n0fB1 ARG 133 HD2 0.14 -0.06 0.02 -0.04 3.22 3.28 3n0fB1 ARG 133 HD3 0.08 -0.05 0.02 -0.04 3.22 3.24 3n0fB1 PHE 134 H 0.08 0.37 -0.59 -0.55 8.34 7.65 3n0fB1 PHE 134 HA -0.46 0.05 0.57 -0.75 4.62 4.03 3n0fB1 PHE 134 HB2 -0.15 0.10 0.05 -0.04 3.15 3.11 3n0fB1 PHE 134 HB3 -0.26 0.22 0.09 -0.04 3.06 3.08 3n0fB1 PHE 134 HD2 -1.11 0.09 -0.04 -0.04 7.28 6.18 3n0fB1 PHE 134 HE2 -0.15 -0.01 -0.09 -0.04 7.38 7.08 3n0fB1 PHE 134 HZ 0.01 0.02 -0.19 -0.04 7.32 7.12 3n0fB1 VAL 135 H -0.11 0.44 -0.27 -0.55 8.24 7.74 3n0fB1 VAL 135 HA -0.30 -0.02 0.72 -0.75 4.13 3.78 3n0fB1 VAL 135 HB -0.10 0.19 0.23 -0.04 2.12 2.41 3n0fB1 VAL 135 HG13 -0.04 -0.02 -0.07 -0.04 0.97 0.80 3n0fB1 VAL 135 HG23 -0.31 0.06 0.04 -0.04 0.95 0.70 3n0fB1 SER 136 H -0.05 0.47 0.09 -0.55 8.46 8.43 3n0fB1 SER 136 HA -0.03 0.08 0.47 -0.75 4.49 4.26 3n0fB1 SER 136 HB2 0.01 -0.01 0.11 -0.04 3.95 4.01 3n0fB1 SER 136 HB3 0.01 0.05 0.14 -0.04 3.93 4.09 3n0fB1 SER 137 H -0.12 0.19 -0.56 -0.55 8.46 7.42 3n0fB1 SER 137 HA -0.01 0.17 0.66 -0.75 4.49 4.56 3n0fB1 SER 137 HB2 0.08 -0.03 0.15 -0.04 3.95 4.11 3n0fB1 SER 137 HB3 0.09 0.12 0.11 -0.04 3.93 4.22 3n0fB1 GLY 138 H -0.17 0.44 -0.56 -0.55 8.43 7.59 3n0fB1 GLY 138 HA2 -0.15 0.05 0.36 -0.51 4.01 3.76 3n0fB1 GLY 138 HA3 -0.11 0.10 0.36 -0.51 4.01 3.85 3n0fB1 GLY 139 H -0.50 0.21 -0.46 -0.55 8.43 7.14 3n0fB1 GLY 139 HA2 -0.23 0.07 0.36 -0.51 4.01 3.69 3n0fB1 GLY 139 HA3 -0.74 0.07 0.29 -0.51 4.01 3.11 3n0fB1 PHE 140 H -0.69 0.23 -0.26 -0.55 8.34 7.06 3n0fB1 PHE 140 HA -0.22 0.06 0.48 -0.75 4.62 4.19 3n0fB1 PHE 140 HB2 -0.54 0.06 -0.02 -0.04 3.15 2.61 3n0fB1 PHE 140 HB3 -0.38 0.01 0.06 -0.04 3.06 2.71 3n0fB1 PHE 140 HD2 0.05 -0.01 -0.06 -0.04 7.28 7.22 3n0fB1 PHE 140 HE2 0.02 0.03 -0.03 -0.04 7.38 7.35 3n0fB1 PHE 140 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.28 3n0fB1 ASP 141 H -0.20 0.17 -0.14 -0.55 8.40 7.69 3n0fB1 ASP 141 HA -0.38 0.06 0.39 -0.75 4.63 3.94 3n0fB1 ASP 141 HB2 -0.10 -0.02 0.13 -0.04 2.71 2.67 3n0fB1 ASP 141 HB3 -0.13 0.14 0.11 -0.04 2.70 2.78 3n0fB1 GLY 142 H -0.17 0.36 -0.25 -0.55 8.43 7.83 3n0fB1 GLY 142 HA2 -0.09 0.10 0.39 -0.51 4.01 3.90 3n0fB1 GLY 142 HA3 -0.07 0.06 0.23 -0.51 4.01 3.72 3n0fB1 VAL 143 H -0.12 0.32 -0.33 -0.55 8.24 7.56 3n0fB1 VAL 143 HA 0.04 -0.01 0.44 -0.75 4.13 3.84 3n0fB1 VAL 143 HB 0.04 0.16 0.19 -0.04 2.12 2.47 3n0fB1 VAL 143 HG13 0.12 -0.02 -0.27 -0.04 0.97 0.76 3n0fB1 VAL 143 HG23 0.20 0.04 0.05 -0.04 0.95 1.20 3n0fB1 THR 144 H -0.26 0.47 -0.27 -0.55 8.28 7.67 3n0fB1 THR 144 HA 0.06 -0.02 0.35 -0.75 4.39 4.03 3n0fB1 THR 144 HB -0.18 0.14 0.26 -0.04 4.32 4.50 3n0fB1 THR 144 HG23 -0.70 0.09 0.10 -0.04 1.22 0.66 3n0fB1 LYS 145 H -0.04 0.21 -1.18 -0.55 8.42 6.86 3n0fB1 LYS 145 HA -0.20 0.17 0.83 -0.75 4.32 4.37 3n0fB1 LYS 145 HB2 -0.07 0.15 0.03 -0.04 1.87 1.94 3n0fB1 LYS 145 HB3 -0.09 -0.06 0.16 -0.04 1.79 1.76 3n0fB1 LYS 145 HG2 -0.16 0.01 -0.12 -0.04 1.46 1.16 3n0fB1 LYS 145 HG3 -0.14 0.02 -0.42 -0.04 1.46 0.88 3n0fB1 LYS 145 HD2 -0.09 -0.00 -0.03 -0.04 1.69 1.53 3n0fB1 LYS 145 HD3 -0.09 -0.05 -0.01 -0.04 1.68 1.49 3n0fB1 LYS 145 HE2 -0.11 -0.04 -0.04 -0.04 2.99 2.77 3n0fB1 LYS 145 HE3 -0.12 0.09 -0.05 -0.04 2.99 2.87 3n0fB1 THR 146 H 0.10 0.26 0.14 -0.55 8.28 8.22 3n0fB1 THR 146 HA 0.06 0.18 0.81 -0.75 4.39 4.70 3n0fB1 THR 146 HB 0.06 -0.08 0.08 -0.04 4.32 4.34 3n0fB1 THR 146 HG23 0.02 0.01 -0.17 -0.04 1.22 1.03 3n0fB1 SER 147 H 0.20 0.40 0.21 -0.55 8.46 8.73 3n0fB1 SER 147 HA 0.15 0.12 0.82 -0.75 4.49 4.82 3n0fB1 SER 147 HB2 0.11 0.20 -0.17 -0.04 3.95 4.05 3n0fB1 SER 147 HB3 0.11 0.04 0.10 -0.04 3.93 4.14 3n0fB1 LEU 148 H 0.04 0.23 0.12 -0.55 8.37 8.22 3n0fB1 LEU 148 HA -0.70 0.19 0.41 -0.75 4.35 3.50 3n0fB1 LEU 148 HB2 -0.28 0.06 0.13 -0.04 1.64 1.51 3n0fB1 LEU 148 HB3 -0.13 -0.07 0.08 -0.04 1.64 1.48 3n0fB1 LEU 148 HG -0.68 0.07 0.01 -0.04 1.64 1.00 3n0fB1 LEU 148 HD13 -0.18 0.02 -0.14 -0.04 0.93 0.59 3n0fB1 LEU 148 HD23 -0.40 0.00 0.00 -0.04 0.89 0.45 3n0fB1 HIS 149 H 0.11 0.09 -0.03 -0.55 8.41 8.03 3n0fB1 HIS 149 HA 0.01 0.11 0.41 -0.75 4.63 4.40 3n0fB1 HIS 149 HB2 0.01 -0.03 0.07 -0.04 3.26 3.26 3n0fB1 HIS 149 HB3 0.03 -0.04 0.08 -0.04 3.20 3.23 3n0fB1 HIS 149 HD2 0.04 0.00 -0.10 -0.04 6.97 6.87 3n0fB1 HIS 149 HE1 0.04 0.07 -0.08 -0.04 7.75 7.74 3n0fB1 ALA 150 H 0.07 0.06 -0.25 -0.55 8.40 7.73 3n0fB1 ALA 150 HA -0.18 0.06 0.36 -0.75 4.34 3.82 3n0fB1 ALA 150 HB3 0.06 0.04 0.05 -0.04 1.41 1.52 3n0fB1 THR 151 H 0.07 0.48 -0.32 -0.55 8.28 7.97 3n0fB1 THR 151 HA 0.16 0.03 0.33 -0.75 4.39 4.15 3n0fB1 THR 151 HB 0.05 0.04 0.16 -0.04 4.32 4.53 3n0fB1 THR 151 HG23 -0.16 0.03 -0.13 -0.04 1.22 0.92 3n0fB1 ALA 152 H 0.13 0.62 -0.10 -0.55 8.40 8.51 3n0fB1 ALA 152 HA 0.48 0.06 0.39 -0.75 4.34 4.52 3n0fB1 ALA 152 HB3 0.12 0.02 -0.16 -0.04 1.41 1.35 3n0fB1 LEU 153 H 0.02 0.60 -0.08 -0.55 8.37 8.36 3n0fB1 LEU 153 HA 0.07 0.06 0.38 -0.75 4.35 4.11 3n0fB1 LEU 153 HB2 -0.12 -0.03 0.06 -0.04 1.64 1.51 3n0fB1 LEU 153 HB3 -0.18 0.02 0.11 -0.04 1.64 1.56 3n0fB1 LEU 153 HG -0.06 0.01 -0.34 -0.04 1.64 1.21 3n0fB1 LEU 153 HD13 0.03 0.01 -0.02 -0.04 0.93 0.90 3n0fB1 LEU 153 HD23 -0.11 -0.01 -0.24 -0.04 0.89 0.49 3n0fB1 SER 154 H 0.07 0.54 -0.13 -0.55 8.46 8.39 3n0fB1 SER 154 HA -0.06 0.02 0.38 -0.75 4.49 4.08 3n0fB1 SER 154 HB2 0.17 -0.05 0.01 -0.04 3.95 4.03 3n0fB1 SER 154 HB3 0.07 -0.01 0.10 -0.04 3.93 4.05 3n0fB1 PHE 155 H 0.34 0.43 -0.38 -0.55 8.34 8.18 3n0fB1 PHE 155 HA -0.03 -0.04 0.30 -0.75 4.62 4.10 3n0fB1 PHE 155 HB2 0.14 0.14 0.11 -0.04 3.15 3.49 3n0fB1 PHE 155 HB3 0.27 0.10 0.14 -0.04 3.06 3.53 3n0fB1 PHE 155 HD2 0.07 0.03 -0.27 -0.04 7.28 7.07 3n0fB1 PHE 155 HE2 0.11 0.06 -0.35 -0.04 7.38 7.16 3n0fB1 PHE 155 HZ 0.14 -0.04 -0.21 -0.04 7.32 7.17 3n0fB1 ARG 156 H 0.32 0.56 -0.15 -0.55 8.46 8.63 3n0fB1 ARG 156 HA 0.21 0.05 0.39 -0.75 4.34 4.23 3n0fB1 ARG 156 HB2 0.18 -0.03 0.07 -0.04 1.90 2.07 3n0fB1 ARG 156 HB3 0.12 0.07 0.11 -0.04 1.80 2.06 3n0fB1 ARG 156 HG2 0.06 0.00 -0.33 -0.04 1.67 1.36 3n0fB1 ARG 156 HG3 0.04 0.01 -0.05 -0.04 1.67 1.63 3n0fB1 ARG 156 HD2 0.04 -0.01 -0.14 -0.04 3.22 3.06 3n0fB1 ARG 156 HD3 0.05 0.01 -0.35 -0.04 3.22 2.88 3n0fB1 LEU 157 H 0.05 0.56 -0.16 -0.55 8.37 8.28 3n0fB1 LEU 157 HA 0.09 0.02 0.37 -0.75 4.35 4.08 3n0fB1 LEU 157 HB2 -0.03 0.02 0.12 -0.04 1.64 1.71 3n0fB1 LEU 157 HB3 0.05 -0.05 -0.03 -0.04 1.64 1.58 3n0fB1 LEU 157 HG 0.03 0.21 0.05 -0.04 1.64 1.88 3n0fB1 LEU 157 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.76 3n0fB1 LEU 157 HD23 0.08 -0.02 -0.07 -0.04 0.89 0.83 3n0fB1 LEU 158 H -0.09 0.71 -0.15 -0.55 8.37 8.29 3n0fB1 LEU 158 HA 0.05 -0.00 0.36 -0.75 4.35 4.00 3n0fB1 LEU 158 HB2 -0.33 0.10 0.08 -0.04 1.64 1.45 3n0fB1 LEU 158 HB3 -0.17 -0.08 -0.16 -0.04 1.64 1.19 3n0fB1 LEU 158 HG -0.27 0.06 0.03 -0.04 1.64 1.42 3n0fB1 LEU 158 HD13 -0.77 -0.04 -0.14 -0.04 0.93 -0.06 3n0fB1 LEU 158 HD23 -0.64 -0.01 -0.04 -0.04 0.89 0.15 3n0fB1 ARG 159 H -0.19 0.56 -0.07 -0.55 8.46 8.21 3n0fB1 ARG 159 HA -0.07 0.22 0.31 -0.75 4.34 4.04 3n0fB1 ARG 159 HB2 -0.36 -0.08 0.07 -0.04 1.90 1.49 3n0fB1 ARG 159 HB3 -0.10 0.03 0.08 -0.04 1.80 1.77 3n0fB1 ARG 159 HG2 -0.04 0.03 -0.21 -0.04 1.67 1.41 3n0fB1 ARG 159 HG3 -0.06 0.00 0.05 -0.04 1.67 1.62 3n0fB1 ARG 159 HD2 0.06 0.02 -0.03 -0.04 3.22 3.23 3n0fB1 ARG 159 HD3 0.02 0.06 -0.00 -0.04 3.22 3.26 3n0fB1 GLN 160 H -0.03 0.58 -0.22 -0.55 8.47 8.25 3n0fB1 GLN 160 HA -0.05 0.02 0.40 -0.75 4.36 3.97 3n0fB1 GLN 160 HB2 -0.05 -0.06 0.07 -0.04 2.15 2.07 3n0fB1 GLN 160 HB3 -0.07 0.17 0.15 -0.04 2.02 2.24 3n0fB1 GLN 160 HG2 -1.03 0.03 -0.34 -0.04 2.40 1.03 3n0fB1 GLN 160 HG3 -0.28 -0.04 -0.07 -0.04 2.39 1.95 3n0fB1 GLN 160 HE21 0.03 -0.06 -0.08 -0.04 6.97 6.82 3n0fB1 GLN 160 HE22 -0.11 -0.02 -0.08 -0.04 7.69 7.43 3n0fB1 HIS 161 H 0.10 0.42 -0.41 -0.55 8.41 7.98 3n0fB1 HIS 161 HA 0.04 0.14 0.81 -0.75 4.63 4.88 3n0fB1 HIS 161 HB2 0.30 0.09 0.14 -0.04 3.26 3.75 3n0fB1 HIS 161 HB3 0.17 -0.11 0.21 -0.04 3.20 3.43 3n0fB1 HIS 161 HD2 0.06 0.21 0.02 -0.04 6.97 7.21 3n0fB1 HIS 161 HE1 0.06 -0.07 -0.08 -0.04 7.75 7.62 3n0fB1 GLY 162 H -0.01 0.53 -0.43 -0.55 8.43 7.97 3n0fB1 GLY 162 HA2 -0.06 0.10 0.39 -0.51 4.01 3.93 3n0fB1 GLY 162 HA3 -0.13 -0.02 0.47 -0.51 4.01 3.82 3n0fB1 PHE 163 H 0.13 0.30 -0.40 -0.55 8.34 7.82 3n0fB1 PHE 163 HA -0.05 0.01 0.43 -0.75 4.62 4.26 3n0fB1 PHE 163 HB2 -0.12 -0.04 -0.16 -0.04 3.15 2.79 3n0fB1 PHE 163 HB3 -0.12 -0.07 -0.07 -0.04 3.06 2.76 3n0fB1 PHE 163 HD2 -0.01 0.05 0.01 -0.04 7.28 7.29 3n0fB1 PHE 163 HE2 -0.00 -0.05 0.02 -0.04 7.38 7.30 3n0fB1 PHE 163 HZ -0.01 0.08 -0.00 -0.04 7.32 7.35 3n0fB1 GLU 164 H 0.08 0.09 0.11 -0.55 8.60 8.33 3n0fB1 GLU 164 HA -0.03 0.20 0.79 -0.75 4.29 4.49 3n0fB1 GLU 164 HB2 -0.01 0.08 0.05 -0.04 2.09 2.18 3n0fB1 GLU 164 HB3 0.01 -0.06 0.16 -0.04 1.99 2.06 3n0fB1 GLU 164 HG2 0.01 -0.06 -0.26 -0.04 2.34 1.98 3n0fB1 GLU 164 HG3 -0.00 0.06 -0.03 -0.04 2.34 2.33 3n0fB1 VAL 165 H -0.12 0.33 0.15 -0.55 8.24 8.06 3n0fB1 VAL 165 HA -0.03 0.13 0.85 -0.75 4.13 4.32 3n0fB1 VAL 165 HB -0.30 -0.02 -0.02 -0.04 2.12 1.73 3n0fB1 VAL 165 HG13 -0.45 0.00 -0.25 -0.04 0.97 0.23 3n0fB1 VAL 165 HG23 -0.78 0.05 -0.06 -0.04 0.95 0.12 3n0fB1 SER 166 H 0.15 0.16 0.13 -0.55 8.46 8.35 3n0fB1 SER 166 HA 0.15 0.27 0.93 -0.75 4.49 5.09 3n0fB1 SER 166 HB2 0.08 0.14 -0.02 -0.04 3.95 4.11 3n0fB1 SER 166 HB3 0.10 0.04 0.07 -0.04 3.93 4.09 3n0fB1 GLN 167 H 0.20 0.25 0.16 -0.55 8.47 8.53 3n0fB1 GLN 167 HA 0.35 0.18 0.38 -0.75 4.36 4.51 3n0fB1 GLN 167 HB2 0.17 -0.05 0.10 -0.04 2.15 2.33 3n0fB1 GLN 167 HB3 0.18 0.10 0.14 -0.04 2.02 2.40 3n0fB1 GLN 167 HG2 0.11 0.02 0.04 -0.04 2.40 2.52 3n0fB1 GLN 167 HG3 0.11 0.02 -0.34 -0.04 2.39 2.13 3n0fB1 GLN 167 HE21 0.04 0.08 0.12 -0.04 6.97 7.17 3n0fB1 GLN 167 HE22 0.05 0.06 0.02 -0.04 7.69 7.78 3n0fB1 GLU 168 H 0.12 0.07 -0.49 -0.55 8.60 7.76 3n0fB1 GLU 168 HA 0.06 0.06 0.40 -0.75 4.29 4.06 3n0fB1 GLU 168 HB2 0.05 -0.04 0.04 -0.04 2.09 2.11 3n0fB1 GLU 168 HB3 0.02 0.09 -0.06 -0.04 1.99 2.00 3n0fB1 GLU 168 HG2 0.01 0.06 0.01 -0.04 2.34 2.38 3n0fB1 GLU 168 HG3 -0.00 0.02 0.07 -0.04 2.34 2.40 3n0fB1 ALA 169 H 0.08 0.41 -0.63 -0.55 8.40 7.71 3n0fB1 ALA 169 HA -0.11 0.12 0.46 -0.75 4.34 4.06 3n0fB1 ALA 169 HB3 -0.09 0.01 0.06 -0.04 1.41 1.34 3n0fB1 PHE 170 H 0.12 0.35 -0.34 -0.55 8.34 7.92 3n0fB1 PHE 170 HA 0.50 0.22 0.78 -0.75 4.62 5.36 3n0fB1 PHE 170 HB2 0.13 0.08 -0.03 -0.04 3.15 3.29 3n0fB1 PHE 170 HB3 0.37 -0.03 0.00 -0.04 3.06 3.36 3n0fB1 PHE 170 HD2 -0.09 -0.00 -0.05 -0.04 7.28 7.10 3n0fB1 PHE 170 HE2 -0.84 -0.01 -0.17 -0.04 7.38 6.32 3n0fB1 PHE 170 HZ -0.40 0.04 -0.10 -0.04 7.32 6.82 3n0fB1 SER 171 H 0.09 0.19 -0.21 -0.55 8.46 7.98 3n0fB1 SER 171 HA -0.03 0.03 0.31 -0.75 4.49 4.04 3n0fB1 SER 171 HB2 -0.04 0.00 0.05 -0.04 3.95 3.92 3n0fB1 SER 171 HB3 0.01 -0.07 0.12 -0.04 3.93 3.94 3n0fB1 GLY 172 H -0.12 0.18 -0.52 -0.55 8.43 7.42 3n0fB1 GLY 172 HA2 -0.21 0.07 0.39 -0.51 4.01 3.75 3n0fB1 GLY 172 HA3 -0.41 0.12 0.28 -0.51 4.01 3.49 3n0fB1 PHE 173 H 0.05 0.42 -0.73 -0.55 8.34 7.52 3n0fB1 PHE 173 HA 0.03 0.18 0.87 -0.75 4.62 4.94 3n0fB1 PHE 173 HB2 0.29 0.13 0.06 -0.04 3.15 3.59 3n0fB1 PHE 173 HB3 0.17 -0.14 0.18 -0.04 3.06 3.23 3n0fB1 PHE 173 HD2 0.16 0.02 -0.01 -0.04 7.28 7.41 3n0fB1 PHE 173 HE2 0.03 0.05 -0.11 -0.04 7.38 7.30 3n0fB1 PHE 173 HZ 0.02 -0.05 -0.33 -0.04 7.32 6.92 3n0fB1 LYS 174 H -0.08 0.38 -0.10 -0.55 8.42 8.07 3n0fB1 LYS 174 HA -0.15 0.21 0.72 -0.75 4.32 4.34 3n0fB1 LYS 174 HB2 -0.17 0.11 -0.04 -0.04 1.87 1.73 3n0fB1 LYS 174 HB3 -0.26 -0.17 -0.25 -0.04 1.79 1.07 3n0fB1 LYS 174 HG2 -0.90 -0.01 -0.47 -0.04 1.46 0.04 3n0fB1 LYS 174 HG3 -0.24 0.04 -0.18 -0.04 1.46 1.03 3n0fB1 LYS 174 HD2 -0.34 -0.06 -0.17 -0.04 1.69 1.07 3n0fB1 LYS 174 HD3 -0.23 0.02 -0.11 -0.04 1.68 1.32 3n0fB1 LYS 174 HE2 -0.41 -0.01 -0.67 -0.04 2.99 1.86 3n0fB1 LYS 174 HE3 -0.99 -0.05 -0.20 -0.04 2.99 1.71 3n0fB1 ASP 175 H -0.08 0.43 0.22 -0.55 8.40 8.43 3n0fB1 ASP 175 HA -0.03 0.22 0.68 -0.75 4.63 4.75 3n0fB1 ASP 175 HB2 -0.01 -0.08 0.19 -0.04 2.71 2.77 3n0fB1 ASP 175 HB3 -0.00 0.05 0.07 -0.04 2.70 2.77 3n0fB1 GLN 176 H -0.02 0.18 0.15 -0.55 8.47 8.23 3n0fB1 GLN 176 HA -0.04 0.15 0.40 -0.75 4.36 4.12 3n0fB1 GLN 176 HB2 -0.02 0.00 0.03 -0.04 2.15 2.13 3n0fB1 GLN 176 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 3n0fB1 GLN 176 HG2 -0.02 0.04 0.05 -0.04 2.40 2.44 3n0fB1 GLN 176 HG3 -0.02 0.04 0.06 -0.04 2.39 2.43 3n0fB1 GLN 176 HE21 -0.01 0.00 0.05 -0.04 6.97 6.97 3n0fB1 GLN 176 HE22 -0.01 0.05 0.03 -0.04 7.69 7.72 3n0fB1 ASN 177 H -0.03 -0.05 -0.56 -0.55 8.53 7.34 3n0fB1 ASN 177 HA -0.02 0.23 0.70 -0.75 4.76 4.92 3n0fB1 ASN 177 HB2 -0.01 -0.03 -0.05 -0.04 2.88 2.75 3n0fB1 ASN 177 HB3 -0.01 0.07 0.09 -0.04 2.79 2.89 3n0fB1 ASN 177 HD21 -0.00 0.00 -0.05 -0.04 7.03 6.94 3n0fB1 ASN 177 HD22 -0.00 0.05 -0.03 -0.04 7.74 7.72 3n0fB1 GLY 178 H -0.06 0.43 -0.38 -0.55 8.43 7.87 3n0fB1 GLY 178 HA2 -0.11 0.07 0.23 -0.51 4.01 3.68 3n0fB1 GLY 178 HA3 -0.08 0.06 0.33 -0.51 4.01 3.81 3n0fB1 ASN 179 H -0.10 -0.03 -0.08 -0.55 8.53 7.77 3n0fB1 ASN 179 HA -0.17 0.21 0.87 -0.75 4.76 4.91 3n0fB1 ASN 179 HB2 -0.01 -0.14 -0.11 -0.04 2.88 2.57 3n0fB1 ASN 179 HB3 0.03 0.11 -0.08 -0.04 2.79 2.81 3n0fB1 ASN 179 HD21 0.02 0.03 -0.07 -0.04 7.03 6.96 3n0fB1 ASN 179 HD22 0.02 -0.07 -0.09 -0.04 7.74 7.56 3n0fB1 PHE 180 H -0.20 0.15 0.08 -0.55 8.34 7.82 3n0fB1 PHE 180 HA -0.21 0.31 0.58 -0.75 4.62 4.54 3n0fB1 PHE 180 HB2 -1.49 -0.03 0.09 -0.04 3.15 1.68 3n0fB1 PHE 180 HB3 -1.28 0.06 0.00 -0.04 3.06 1.80 3n0fB1 PHE 180 HD2 -0.27 0.07 -0.01 -0.04 7.28 7.03 3n0fB1 PHE 180 HE2 -0.08 0.02 -0.12 -0.04 7.38 7.16 3n0fB1 PHE 180 HZ -0.19 -0.01 -0.09 -0.04 7.32 6.99 3n0fB1 LEU 181 H 0.08 0.52 0.28 -0.55 8.37 8.69 3n0fB1 LEU 181 HA 0.07 0.01 0.42 -0.75 4.35 4.10 3n0fB1 LEU 181 HB2 0.12 -0.07 0.06 -0.04 1.64 1.71 3n0fB1 LEU 181 HB3 0.08 -0.09 0.04 -0.04 1.64 1.63 3n0fB1 LEU 181 HG 0.11 0.29 -0.21 -0.04 1.64 1.79 3n0fB1 LEU 181 HD13 0.11 0.02 -0.06 -0.04 0.93 0.95 3n0fB1 LEU 181 HD23 0.02 0.03 -0.24 -0.04 0.89 0.66 3n0fB1 GLU 182 H 0.12 0.16 0.19 -0.55 8.60 8.52 3n0fB1 GLU 182 HA 0.27 0.18 0.44 -0.75 4.29 4.43 3n0fB1 GLU 182 HB2 0.11 0.03 0.14 -0.04 2.09 2.34 3n0fB1 GLU 182 HB3 0.08 -0.00 0.01 -0.04 1.99 2.04 3n0fB1 GLU 182 HG2 0.06 0.02 0.02 -0.04 2.34 2.40 3n0fB1 GLU 182 HG3 0.06 -0.02 0.07 -0.04 2.34 2.40 3n0fB1 ASN 183 H 0.09 0.08 -0.24 -0.55 8.53 7.91 3n0fB1 ASN 183 HA 0.05 0.15 0.47 -0.75 4.76 4.67 3n0fB1 ASN 183 HB2 0.05 0.04 0.02 -0.04 2.88 2.95 3n0fB1 ASN 183 HB3 0.05 0.05 0.06 -0.04 2.79 2.90 3n0fB1 ASN 183 HD21 0.08 0.05 -0.07 -0.04 7.03 7.05 3n0fB1 ASN 183 HD22 0.07 0.02 -0.17 -0.04 7.74 7.62 3n0fB1 LEU 184 H 0.13 0.36 -0.52 -0.55 8.37 7.79 3n0fB1 LEU 184 HA 0.04 0.03 0.39 -0.75 4.35 4.06 3n0fB1 LEU 184 HB2 0.19 0.20 -0.03 -0.04 1.64 1.97 3n0fB1 LEU 184 HB3 0.03 -0.06 0.01 -0.04 1.64 1.57 3n0fB1 LEU 184 HG 0.12 -0.12 -0.01 -0.04 1.64 1.58 3n0fB1 LEU 184 HD13 0.06 0.08 0.07 -0.04 0.93 1.10 3n0fB1 LEU 184 HD23 0.09 -0.01 0.00 -0.04 0.89 0.93 3n0fB1 LYS 185 H 0.01 0.35 -0.51 -0.55 8.42 7.72 3n0fB1 LYS 185 HA -0.59 0.06 0.31 -0.75 4.32 3.35 3n0fB1 LYS 185 HB2 -0.07 0.13 0.04 -0.04 1.87 1.93 3n0fB1 LYS 185 HB3 -0.28 -0.01 0.04 -0.04 1.79 1.50 3n0fB1 LYS 185 HG2 -0.45 -0.03 -0.05 -0.04 1.46 0.88 3n0fB1 LYS 185 HG3 -0.05 0.06 0.05 -0.04 1.46 1.47 3n0fB1 LYS 185 HD2 -0.06 0.00 0.01 -0.04 1.69 1.61 3n0fB1 LYS 185 HD3 0.04 -0.01 0.00 -0.04 1.68 1.67 3n0fB1 LYS 185 HE2 -0.97 0.05 -0.04 -0.04 2.99 1.99 3n0fB1 LYS 185 HE3 -0.45 -0.03 -0.03 -0.04 2.99 2.44 3n0fB1 GLU 186 H -0.02 0.38 -0.52 -0.55 8.60 7.89 3n0fB1 GLU 186 HA 0.02 0.09 0.45 -0.75 4.29 4.10 3n0fB1 GLU 186 HB2 0.01 0.18 0.08 -0.04 2.09 2.32 3n0fB1 GLU 186 HB3 0.02 -0.03 0.11 -0.04 1.99 2.04 3n0fB1 GLU 186 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 3n0fB1 GLU 186 HG3 0.02 -0.04 0.01 -0.04 2.34 2.29 3n0fB1 ASP 187 H -0.05 0.44 -0.66 -0.55 8.40 7.59 3n0fB1 ASP 187 HA -0.01 0.17 0.86 -0.75 4.63 4.90 3n0fB1 ASP 187 HB2 0.00 0.07 0.01 -0.04 2.71 2.76 3n0fB1 ASP 187 HB3 -0.02 0.07 0.25 -0.04 2.70 2.96 3n0fB1 THR 188 H 0.03 0.33 -0.13 -0.55 8.28 7.95 3n0fB1 THR 188 HA 0.09 0.11 0.29 -0.75 4.39 4.13 3n0fB1 THR 188 HB 0.11 0.11 0.07 -0.04 4.32 4.57 3n0fB1 THR 188 HG23 0.01 0.00 -0.06 -0.04 1.22 1.13 3n0fB1 LYS 189 H -0.03 0.10 -0.30 -0.55 8.42 7.63 3n0fB1 LYS 189 HA -0.05 0.13 0.38 -0.75 4.32 4.03 3n0fB1 LYS 189 HB2 -0.10 0.04 0.08 -0.04 1.87 1.85 3n0fB1 LYS 189 HB3 -0.20 -0.06 0.04 -0.04 1.79 1.53 3n0fB1 LYS 189 HG2 -0.45 -0.02 -0.09 -0.04 1.46 0.86 3n0fB1 LYS 189 HG3 -0.13 0.05 0.01 -0.04 1.46 1.34 3n0fB1 LYS 189 HD2 -0.15 0.03 -0.01 -0.04 1.69 1.52 3n0fB1 LYS 189 HD3 -0.50 -0.06 -0.05 -0.04 1.68 1.03 3n0fB1 LYS 189 HE2 -0.06 0.00 -0.05 -0.04 2.99 2.85 3n0fB1 LYS 189 HE3 -0.20 -0.00 -0.06 -0.04 2.99 2.69 3n0fB1 ALA 190 H -0.06 0.23 -0.11 -0.55 8.40 7.91 3n0fB1 ALA 190 HA 0.08 0.00 0.46 -0.75 4.34 4.13 3n0fB1 ALA 190 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 3n0fB1 ILE 191 H -0.03 0.44 -0.21 -0.55 8.25 7.90 3n0fB1 ILE 191 HA -0.04 0.03 0.40 -0.75 4.18 3.81 3n0fB1 ILE 191 HB 0.02 0.10 0.04 -0.04 1.89 2.00 3n0fB1 ILE 191 HG12 -0.12 0.14 -0.09 -0.04 1.49 1.38 3n0fB1 ILE 191 HG13 -0.47 0.00 -0.13 -0.04 1.21 0.58 3n0fB1 ILE 191 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.85 3n0fB1 ILE 191 HD13 0.02 -0.03 -0.23 -0.04 0.88 0.59 3n0fB1 LEU 192 H 0.02 0.35 -0.41 -0.55 8.37 7.79 3n0fB1 LEU 192 HA 0.05 0.08 0.43 -0.75 4.35 4.16 3n0fB1 LEU 192 HB2 0.02 0.14 0.19 -0.04 1.64 1.95 3n0fB1 LEU 192 HB3 0.06 -0.02 -0.08 -0.04 1.64 1.56 3n0fB1 LEU 192 HG -0.01 0.01 -0.02 -0.04 1.64 1.58 3n0fB1 LEU 192 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 3n0fB1 LEU 192 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 3n0fB1 SER 193 H 0.08 0.29 -0.15 -0.55 8.46 8.14 3n0fB1 SER 193 HA 0.11 0.06 0.37 -0.75 4.49 4.27 3n0fB1 SER 193 HB2 0.15 0.04 0.15 -0.04 3.95 4.25 3n0fB1 SER 193 HB3 0.14 -0.05 -0.04 -0.04 3.93 3.94 3n0fB1 LEU 194 H -0.01 0.59 -0.15 -0.55 8.37 8.25 3n0fB1 LEU 194 HA -0.22 -0.02 0.31 -0.75 4.35 3.66 3n0fB1 LEU 194 HB2 -0.15 0.12 0.12 -0.04 1.64 1.69 3n0fB1 LEU 194 HB3 -0.15 0.11 0.00 -0.04 1.64 1.56 3n0fB1 LEU 194 HG -0.46 -0.05 -0.02 -0.04 1.64 1.08 3n0fB1 LEU 194 HD13 -0.65 0.02 -0.05 -0.04 0.93 0.21 3n0fB1 LEU 194 HD23 -0.82 -0.01 -0.03 -0.04 0.89 -0.01 3n0fB1 TYR 195 H 0.10 0.45 -0.39 -0.55 8.29 7.91 3n0fB1 TYR 195 HA -0.06 -0.02 0.30 -0.75 4.56 4.03 3n0fB1 TYR 195 HB2 -0.01 0.00 0.09 -0.04 3.06 3.10 3n0fB1 TYR 195 HB3 0.01 0.18 0.18 -0.04 2.98 3.31 3n0fB1 TYR 195 HD2 0.01 -0.04 -0.03 -0.04 7.15 7.05 3n0fB1 TYR 195 HE2 -0.01 0.10 -0.09 -0.04 6.85 6.81 3n0fB1 GLU 196 H 0.15 0.59 -0.03 -0.55 8.60 8.77 3n0fB1 GLU 196 HA -0.06 -0.04 0.41 -0.75 4.29 3.85 3n0fB1 GLU 196 HB2 0.06 0.07 0.13 -0.04 2.09 2.31 3n0fB1 GLU 196 HB3 0.02 -0.06 0.02 -0.04 1.99 1.93 3n0fB1 GLU 196 HG2 0.14 0.27 0.08 -0.04 2.34 2.79 3n0fB1 GLU 196 HG3 0.07 -0.05 -0.01 -0.04 2.34 2.32 3n0fB1 ALA 197 H 0.00 0.69 -0.19 -0.55 8.40 8.36 3n0fB1 ALA 197 HA 0.07 0.00 0.38 -0.75 4.34 4.03 3n0fB1 ALA 197 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 3n0fB1 SER 198 H -0.20 0.56 -0.21 -0.55 8.46 8.07 3n0fB1 SER 198 HA -0.27 -0.10 0.35 -0.75 4.49 3.71 3n0fB1 SER 198 HB2 -0.37 0.02 0.08 -0.04 3.95 3.64 3n0fB1 SER 198 HB3 -0.32 0.00 0.07 -0.04 3.93 3.64 3n0fB1 PHE 199 H -0.06 0.39 -0.35 -0.55 8.34 7.77 3n0fB1 PHE 199 HA -0.19 0.05 0.46 -0.75 4.62 4.19 3n0fB1 PHE 199 HB2 -0.26 0.16 0.10 -0.04 3.15 3.11 3n0fB1 PHE 199 HB3 -0.27 -0.02 0.04 -0.04 3.06 2.77 3n0fB1 PHE 199 HD2 -0.50 0.13 0.07 -0.04 7.28 6.94 3n0fB1 PHE 199 HE2 -1.15 -0.02 -0.04 -0.04 7.38 6.13 3n0fB1 PHE 199 HZ -0.24 0.01 -0.03 -0.04 7.32 7.02 3n0fB1 LEU 200 H -0.06 0.46 -0.42 -0.55 8.37 7.81 3n0fB1 LEU 200 HA -0.27 0.17 0.66 -0.75 4.35 4.15 3n0fB1 LEU 200 HB2 0.06 0.12 0.08 -0.04 1.64 1.86 3n0fB1 LEU 200 HB3 -0.00 -0.05 0.11 -0.04 1.64 1.66 3n0fB1 LEU 200 HG -0.80 0.05 -0.03 -0.04 1.64 0.82 3n0fB1 LEU 200 HD13 -0.18 -0.06 -0.11 -0.04 0.93 0.53 3n0fB1 LEU 200 HD23 -0.06 -0.03 -0.00 -0.04 0.89 0.76 3n0fB1 ALA 201 H -0.04 0.29 -0.52 -0.55 8.40 7.58 3n0fB1 ALA 201 HA 0.10 -0.05 0.43 -0.75 4.34 4.06 3n0fB1 ALA 201 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 3n0fB1 LEU 202 H 0.08 0.00 0.18 -0.55 8.37 8.09 3n0fB1 LEU 202 HA 0.07 0.31 0.81 -0.75 4.35 4.78 3n0fB1 LEU 202 HB2 0.07 -0.10 0.05 -0.04 1.64 1.62 3n0fB1 LEU 202 HB3 0.05 -0.00 0.14 -0.04 1.64 1.79 3n0fB1 LEU 202 HG 0.08 0.05 -0.03 -0.04 1.64 1.70 3n0fB1 LEU 202 HD13 0.05 -0.01 0.02 -0.04 0.93 0.94 3n0fB1 LEU 202 HD23 0.06 0.05 -0.10 -0.04 0.89 0.85 3n0fB1 GLU 203 H 0.05 0.21 0.10 -0.55 8.60 8.41 3n0fB1 GLU 203 HA 0.04 0.03 0.41 -0.75 4.29 4.01 3n0fB1 GLU 203 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 3n0fB1 GLU 203 HB3 0.03 -0.00 -0.01 -0.04 1.99 1.97 3n0fB1 GLU 203 HG2 0.04 -0.00 0.04 -0.04 2.34 2.38 3n0fB1 GLU 203 HG3 0.04 0.03 -0.03 -0.04 2.34 2.35 3n0fB1 GLY 204 H 0.03 0.13 0.13 -0.55 8.43 8.18 3n0fB1 GLY 204 HA2 0.02 0.00 0.36 -0.51 4.01 3.89 3n0fB1 GLY 204 HA3 0.03 0.21 0.64 -0.51 4.01 4.38 3n0fB1 GLU 205 H 0.04 0.57 -0.26 -0.55 8.60 8.40 3n0fB1 GLU 205 HA 0.05 0.09 0.64 -0.75 4.29 4.32 3n0fB1 GLU 205 HB2 0.05 0.11 0.24 -0.04 2.09 2.44 3n0fB1 GLU 205 HB3 0.08 -0.14 0.18 -0.04 1.99 2.07 3n0fB1 GLU 205 HG2 0.09 -0.02 -0.03 -0.04 2.34 2.33 3n0fB1 GLU 205 HG3 0.07 0.23 -0.09 -0.04 2.34 2.50 3n0fB1 ASN 206 H 0.02 0.59 -0.03 -0.55 8.53 8.56 3n0fB1 ASN 206 HA 0.00 0.06 0.28 -0.75 4.76 4.35 3n0fB1 ASN 206 HB2 0.00 0.03 0.05 -0.04 2.88 2.93 3n0fB1 ASN 206 HB3 0.01 0.07 0.10 -0.04 2.79 2.93 3n0fB1 ASN 206 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.95 3n0fB1 ASN 206 HD22 -0.01 0.02 -0.10 -0.04 7.74 7.62 3n0fB1 ILE 207 H 0.03 0.09 -0.31 -0.55 8.25 7.51 3n0fB1 ILE 207 HA 0.02 0.10 0.35 -0.75 4.18 3.90 3n0fB1 ILE 207 HB 0.10 -0.04 0.02 -0.04 1.89 1.93 3n0fB1 ILE 207 HG12 -0.02 0.06 -0.04 -0.04 1.49 1.45 3n0fB1 ILE 207 HG13 0.02 -0.07 0.00 -0.04 1.21 1.13 3n0fB1 ILE 207 HG23 0.13 0.02 -0.15 -0.04 0.93 0.88 3n0fB1 ILE 207 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 3n0fB1 LEU 208 H -0.00 0.29 -0.11 -0.55 8.37 8.00 3n0fB1 LEU 208 HA -0.22 0.06 0.51 -0.75 4.35 3.95 3n0fB1 LEU 208 HB2 -0.07 0.11 0.12 -0.04 1.64 1.76 3n0fB1 LEU 208 HB3 -0.18 0.11 0.11 -0.04 1.64 1.64 3n0fB1 LEU 208 HG 0.01 -0.14 0.06 -0.04 1.64 1.53 3n0fB1 LEU 208 HD13 0.03 0.03 -0.06 -0.04 0.93 0.89 3n0fB1 LEU 208 HD23 -0.37 -0.01 -0.12 -0.04 0.89 0.35 3n0fB1 ASP 209 H -0.03 0.29 -0.24 -0.55 8.40 7.87 3n0fB1 ASP 209 HA -0.10 0.09 0.40 -0.75 4.63 4.27 3n0fB1 ASP 209 HB2 -0.01 -0.00 0.19 -0.04 2.71 2.84 3n0fB1 ASP 209 HB3 -0.02 -0.00 -0.04 -0.04 2.70 2.60 3n0fB1 GLU 210 H 0.02 0.66 -0.02 -0.55 8.60 8.72 3n0fB1 GLU 210 HA 0.06 0.03 0.44 -0.75 4.29 4.06 3n0fB1 GLU 210 HB2 0.16 0.07 0.05 -0.04 2.09 2.32 3n0fB1 GLU 210 HB3 0.11 -0.04 0.07 -0.04 1.99 2.09 3n0fB1 GLU 210 HG2 0.03 -0.03 0.02 -0.04 2.34 2.31 3n0fB1 GLU 210 HG3 0.02 0.35 0.12 -0.04 2.34 2.78 3n0fB1 ALA 211 H 0.03 0.39 -0.37 -0.55 8.40 7.91 3n0fB1 ALA 211 HA -0.37 -0.03 0.42 -0.75 4.34 3.60 3n0fB1 ALA 211 HB3 -0.37 0.04 0.10 -0.04 1.41 1.14 3n0fB1 ARG 212 H -0.14 0.61 -0.20 -0.55 8.46 8.17 3n0fB1 ARG 212 HA -0.09 0.00 0.37 -0.75 4.34 3.87 3n0fB1 ARG 212 HB2 -0.36 0.07 0.11 -0.04 1.90 1.68 3n0fB1 ARG 212 HB3 -0.17 0.12 0.11 -0.04 1.80 1.81 3n0fB1 ARG 212 HG2 -0.07 -0.06 -0.15 -0.04 1.67 1.35 3n0fB1 ARG 212 HG3 -0.44 0.01 0.03 -0.04 1.67 1.23 3n0fB1 ARG 212 HD2 -0.26 -0.02 -0.05 -0.04 3.22 2.85 3n0fB1 ARG 212 HD3 -0.46 0.02 -0.05 -0.04 3.22 2.69 3n0fB1 VAL 213 H -0.00 0.35 -0.24 -0.55 8.24 7.79 3n0fB1 VAL 213 HA 0.02 0.04 0.41 -0.75 4.13 3.85 3n0fB1 VAL 213 HB 0.08 0.06 0.12 -0.04 2.12 2.34 3n0fB1 VAL 213 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.90 3n0fB1 VAL 213 HG23 0.01 0.08 0.06 -0.04 0.95 1.06 3n0fB1 PHE 214 H 0.18 0.63 -0.11 -0.55 8.34 8.48 3n0fB1 PHE 214 HA 0.01 -0.00 0.37 -0.75 4.62 4.24 3n0fB1 PHE 214 HB2 0.09 -0.01 0.12 -0.04 3.15 3.30 3n0fB1 PHE 214 HB3 -0.20 0.10 0.17 -0.04 3.06 3.10 3n0fB1 PHE 214 HD2 -0.09 0.02 -0.14 -0.04 7.28 7.03 3n0fB1 PHE 214 HE2 -0.05 -0.02 -0.17 -0.04 7.38 7.10 3n0fB1 PHE 214 HZ -0.01 0.06 -0.14 -0.04 7.32 7.19 3n0fB1 ALA 215 H 0.08 0.68 -0.20 -0.55 8.40 8.41 3n0fB1 ALA 215 HA -0.03 -0.04 0.39 -0.75 4.34 3.90 3n0fB1 ALA 215 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 3n0fB1 ILE 216 H 0.06 0.64 0.00 -0.55 8.25 8.41 3n0fB1 ILE 216 HA -0.13 -0.03 0.34 -0.75 4.18 3.61 3n0fB1 ILE 216 HB 0.03 0.06 0.13 -0.04 1.89 2.07 3n0fB1 ILE 216 HG12 0.07 -0.03 0.01 -0.04 1.49 1.51 3n0fB1 ILE 216 HG13 0.26 0.12 0.14 -0.04 1.21 1.69 3n0fB1 ILE 216 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.74 3n0fB1 ILE 216 HD13 0.22 -0.01 -0.04 -0.04 0.88 1.01 3n0fB1 SER 217 H -0.05 0.60 -0.23 -0.55 8.46 8.23 3n0fB1 SER 217 HA -0.06 -0.02 0.30 -0.75 4.49 3.96 3n0fB1 SER 217 HB2 -0.06 -0.09 0.07 -0.04 3.95 3.83 3n0fB1 SER 217 HB3 -0.07 0.25 0.13 -0.04 3.93 4.19 3n0fB1 HIS 218 H -0.09 0.44 -0.52 -0.55 8.41 7.69 3n0fB1 HIS 218 HA -0.16 0.06 0.70 -0.75 4.63 4.48 3n0fB1 HIS 218 HB2 -0.33 -0.02 0.07 -0.04 3.26 2.94 3n0fB1 HIS 218 HB3 -0.22 0.19 0.20 -0.04 3.20 3.33 3n0fB1 HIS 218 HD2 -0.10 -0.00 -0.12 -0.04 6.97 6.70 3n0fB1 HIS 218 HE1 -0.05 0.03 0.01 -0.04 7.75 7.69 3n0fB1 LEU 219 H -0.08 0.60 0.15 -0.55 8.37 8.50 3n0fB1 LEU 219 HA -0.23 -0.08 0.35 -0.75 4.35 3.64 3n0fB1 LEU 219 HB2 -0.21 0.08 0.04 -0.04 1.64 1.51 3n0fB1 LEU 219 HB3 -0.21 -0.03 -0.01 -0.04 1.64 1.35 3n0fB1 LEU 219 HG -0.08 0.23 -0.05 -0.04 1.64 1.70 3n0fB1 LEU 219 HD13 -0.45 0.00 -0.15 -0.04 0.93 0.29 3n0fB1 LEU 219 HD23 -0.03 -0.05 -0.10 -0.04 0.89 0.67 3n0fB1 LYS 220 H -0.14 0.52 -0.37 -0.55 8.42 7.89 3n0fB1 LYS 220 HA -0.10 0.06 0.43 -0.75 4.32 3.96 3n0fB1 LYS 220 HB2 -0.08 0.10 -0.03 -0.04 1.87 1.82 3n0fB1 LYS 220 HB3 -0.07 -0.04 -0.03 -0.04 1.79 1.61 3n0fB1 LYS 220 HG2 -0.07 -0.01 -0.03 -0.04 1.46 1.32 3n0fB1 LYS 220 HG3 -0.08 0.01 -0.05 -0.04 1.46 1.29 3n0fB1 LYS 220 HD2 -0.04 -0.00 -0.12 -0.04 1.69 1.49 3n0fB1 LYS 220 HD3 -0.04 -0.03 -0.05 -0.04 1.68 1.52 3n0fB1 LYS 220 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 3n0fB1 LYS 220 HE3 -0.03 0.01 -0.06 -0.04 2.99 2.87 3n0fB1 GLU 221 H -0.19 0.38 -0.29 -0.55 8.60 7.95 3n0fB1 GLU 221 HA -0.09 0.04 0.54 -0.75 4.29 4.02 3n0fB1 GLU 221 HB2 -0.25 0.08 0.18 -0.04 2.09 2.05 3n0fB1 GLU 221 HB3 -0.11 -0.12 0.03 -0.04 1.99 1.76 3n0fB1 GLU 221 HG2 -0.07 -0.09 0.06 -0.04 2.34 2.19 3n0fB1 GLU 221 HG3 -0.11 0.18 0.16 -0.04 2.34 2.52 3n0fB1 LEU 222 H -0.29 0.26 -0.07 -0.55 8.37 7.73 3n0fB1 LEU 222 HA -0.14 -0.08 0.32 -0.75 4.35 3.70 3n0fB1 LEU 222 HB2 -0.17 0.28 0.03 -0.04 1.64 1.74 3n0fB1 LEU 222 HB3 -0.10 -0.14 -0.07 -0.04 1.64 1.29 3n0fB1 LEU 222 HG -0.12 -0.11 0.03 -0.04 1.64 1.40 3n0fB1 LEU 222 HD13 -0.70 0.08 -0.01 -0.04 0.93 0.26 3n0fB1 LEU 222 HD23 -0.09 -0.01 -0.03 -0.04 0.89 0.71 3n0fB1 SER 223 H -0.06 0.05 0.23 -0.55 8.46 8.14 3n0fB1 SER 223 HA -0.04 0.27 0.77 -0.75 4.49 4.74 3n0fB1 SER 223 HB2 -0.04 0.30 -0.02 -0.04 3.95 4.15 3n0fB1 SER 223 HB3 -0.03 -0.10 0.12 -0.04 3.93 3.88 3n0fB1 GLU 224 H -0.02 0.32 0.10 -0.55 8.60 8.45 3n0fB1 GLU 224 HA -0.01 0.05 0.20 -0.75 4.29 3.78 3n0fB1 GLU 224 HB2 -0.00 0.08 0.08 -0.04 2.09 2.21 3n0fB1 GLU 224 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 3n0fB1 GLU 224 HG2 -0.00 -0.00 -0.17 -0.04 2.34 2.12 3n0fB1 GLU 224 HG3 0.00 -0.08 -0.05 -0.04 2.34 2.18 3n0fB1 GLU 225 H -0.01 0.00 -0.68 -0.55 8.60 7.36 3n0fB1 GLU 225 HA -0.01 0.11 0.48 -0.75 4.29 4.12 3n0fB1 GLU 225 HB2 -0.01 -0.01 0.01 -0.04 2.09 2.04 3n0fB1 GLU 225 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 3n0fB1 GLU 225 HG2 -0.01 0.04 -0.09 -0.04 2.34 2.24 3n0fB1 GLU 225 HG3 -0.01 0.00 0.03 -0.04 2.34 2.33 3n0fB1 LYS 226 H -0.02 0.32 -0.03 -0.55 8.42 8.14 3n0fB1 LYS 226 HA -0.01 0.15 0.60 -0.75 4.32 4.31 3n0fB1 LYS 226 HB2 -0.03 -0.18 0.27 -0.04 1.87 1.90 3n0fB1 LYS 226 HB3 -0.01 0.04 0.05 -0.04 1.79 1.83 3n0fB1 LYS 226 HG2 -0.01 0.03 -0.03 -0.04 1.46 1.41 3n0fB1 LYS 226 HG3 -0.02 -0.07 0.09 -0.04 1.46 1.41 3n0fB1 LYS 226 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.64 3n0fB1 LYS 226 HD3 -0.02 0.04 -0.02 -0.04 1.68 1.64 3n0fB1 LYS 226 HE2 -0.06 -0.18 0.08 -0.04 2.99 2.79 3n0fB1 LYS 226 HE3 -0.06 0.06 -0.11 -0.04 2.99 2.84 3n0fB1 ILE 227 H -0.02 0.17 0.09 -0.55 8.25 7.94 3n0fB1 ILE 227 HA 0.00 0.11 0.47 -0.75 4.18 4.01 3n0fB1 ILE 227 HB 0.00 -0.06 -0.03 -0.04 1.89 1.76 3n0fB1 ILE 227 HG12 -0.02 0.04 -0.05 -0.04 1.49 1.42 3n0fB1 ILE 227 HG13 -0.01 0.16 -0.12 -0.04 1.21 1.20 3n0fB1 ILE 227 HG23 -0.01 -0.00 0.01 -0.04 0.93 0.89 3n0fB1 ILE 227 HD13 -0.02 -0.02 -0.31 -0.04 0.88 0.49 3n0fB1 GLY 228 H -0.01 0.13 -0.30 -0.55 8.43 7.71 3n0fB1 GLY 228 HA2 -0.00 0.16 0.30 -0.51 4.01 3.96 3n0fB1 GLY 228 HA3 0.00 0.15 0.87 -0.51 4.01 4.53 3n0fB1 LYS 229 H -0.00 0.23 0.17 -0.55 8.42 8.26 3n0fB1 LYS 229 HA 0.01 0.04 0.42 -0.75 4.32 4.03 3n0fB1 LYS 229 HB2 -0.00 0.05 0.15 -0.04 1.87 2.03 3n0fB1 LYS 229 HB3 -0.01 -0.00 0.12 -0.04 1.79 1.85 3n0fB1 LYS 229 HG2 -0.00 0.03 -0.13 -0.04 1.46 1.32 3n0fB1 LYS 229 HG3 0.00 -0.01 0.07 -0.04 1.46 1.48 3n0fB1 LYS 229 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 3n0fB1 LYS 229 HD3 -0.01 0.01 0.00 -0.04 1.68 1.63 3n0fB1 LYS 229 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.93 3n0fB1 LYS 229 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 3n0fB1 GLU 230 H 0.00 0.07 -0.24 -0.55 8.60 7.88 3n0fB1 GLU 230 HA 0.01 0.16 0.42 -0.75 4.29 4.14 3n0fB1 GLU 230 HB2 -0.01 0.04 0.06 -0.04 2.09 2.15 3n0fB1 GLU 230 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 3n0fB1 GLU 230 HG2 0.04 -0.02 -0.26 -0.04 2.34 2.06 3n0fB1 GLU 230 HG3 0.01 0.08 -0.03 -0.04 2.34 2.35 3n0fB1 LEU 231 H 0.02 0.14 -0.18 -0.55 8.37 7.80 3n0fB1 LEU 231 HA 0.05 0.06 0.32 -0.75 4.35 4.03 3n0fB1 LEU 231 HB2 0.01 0.10 -0.12 -0.04 1.64 1.59 3n0fB1 LEU 231 HB3 0.01 -0.00 -0.19 -0.04 1.64 1.41 3n0fB1 LEU 231 HG 0.01 -0.00 -0.04 -0.04 1.64 1.56 3n0fB1 LEU 231 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.83 3n0fB1 LEU 231 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 3n0fB1 ALA 232 H 0.02 0.53 -0.40 -0.55 8.40 8.01 3n0fB1 ALA 232 HA 0.00 0.01 0.30 -0.75 4.34 3.91 3n0fB1 ALA 232 HB3 0.01 0.02 -0.00 -0.04 1.41 1.40 3n0fB1 GLU 233 H 0.07 0.47 -0.14 -0.55 8.60 8.46 3n0fB1 GLU 233 HA 0.16 0.02 0.36 -0.75 4.29 4.08 3n0fB1 GLU 233 HB2 0.14 0.13 0.15 -0.04 2.09 2.47 3n0fB1 GLU 233 HB3 0.30 -0.00 0.02 -0.04 1.99 2.27 3n0fB1 GLU 233 HG2 0.09 -0.04 0.04 -0.04 2.34 2.39 3n0fB1 GLU 233 HG3 0.05 0.20 0.16 -0.04 2.34 2.71 3n0fB1 GLN 234 H 0.15 0.33 -0.42 -0.55 8.47 7.98 3n0fB1 GLN 234 HA 0.25 0.04 0.33 -0.75 4.36 4.23 3n0fB1 GLN 234 HB2 0.15 0.04 0.06 -0.04 2.15 2.36 3n0fB1 GLN 234 HB3 0.08 0.09 0.11 -0.04 2.02 2.26 3n0fB1 GLN 234 HG2 0.10 -0.08 -0.06 -0.04 2.40 2.32 3n0fB1 GLN 234 HG3 0.09 -0.01 -0.09 -0.04 2.39 2.34 3n0fB1 GLN 234 HE21 0.43 0.02 -0.10 -0.04 6.97 7.28 3n0fB1 GLN 234 HE22 0.30 0.05 -0.07 -0.04 7.69 7.92 3n0fB1 VAL 235 H 0.03 0.71 0.02 -0.55 8.24 8.44 3n0fB1 VAL 235 HA -0.07 -0.02 0.40 -0.75 4.13 3.68 3n0fB1 VAL 235 HB -0.04 0.04 0.13 -0.04 2.12 2.21 3n0fB1 VAL 235 HG13 -0.13 0.02 -0.13 -0.04 0.97 0.69 3n0fB1 VAL 235 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.87 3n0fB1 ASN 236 H -0.00 0.75 0.00 -0.55 8.53 8.73 3n0fB1 ASN 236 HA -0.06 0.01 0.32 -0.75 4.76 4.27 3n0fB1 ASN 236 HB2 0.05 0.07 0.05 -0.04 2.88 3.01 3n0fB1 ASN 236 HB3 0.00 -0.01 -0.01 -0.04 2.79 2.73 3n0fB1 ASN 236 HD21 0.01 -0.15 -0.13 -0.04 7.03 6.72 3n0fB1 ASN 236 HD22 0.05 -0.02 -0.18 -0.04 7.74 7.55 3n0fB1 HIS 237 H 0.02 0.48 -0.41 -0.55 8.41 7.95 3n0fB1 HIS 237 HA -0.35 0.01 0.36 -0.75 4.63 3.90 3n0fB1 HIS 237 HB2 -0.67 0.09 0.11 -0.04 3.26 2.75 3n0fB1 HIS 237 HB3 -0.55 0.11 0.13 -0.04 3.20 2.85 3n0fB1 HIS 237 HD2 -0.71 -0.06 -0.10 -0.04 6.97 6.05 3n0fB1 HIS 237 HE1 -0.66 0.02 -0.05 -0.04 7.75 7.02 3n0fB1 ALA 238 H -0.13 0.45 -0.13 -0.55 8.40 8.04 3n0fB1 ALA 238 HA -0.21 0.08 0.36 -0.75 4.34 3.82 3n0fB1 ALA 238 HB3 -0.05 -0.02 0.07 -0.04 1.41 1.37 3n0fB1 LEU 239 H -0.18 0.59 -0.19 -0.55 8.37 8.04 3n0fB1 LEU 239 HA -0.14 -0.01 0.38 -0.75 4.35 3.83 3n0fB1 LEU 239 HB2 -0.12 0.10 0.02 -0.04 1.64 1.60 3n0fB1 LEU 239 HB3 -0.11 -0.06 -0.02 -0.04 1.64 1.41 3n0fB1 LEU 239 HG -0.27 0.11 -0.07 -0.04 1.64 1.36 3n0fB1 LEU 239 HD13 -0.14 -0.03 -0.26 -0.04 0.93 0.46 3n0fB1 LEU 239 HD23 -0.34 -0.03 -0.10 -0.04 0.89 0.38 3n0fB1 GLU 240 H -0.18 0.34 -0.45 -0.55 8.60 7.76 3n0fB1 GLU 240 HA -0.09 -0.03 0.42 -0.75 4.29 3.84 3n0fB1 GLU 240 HB2 -0.12 -0.02 0.08 -0.04 2.09 1.99 3n0fB1 GLU 240 HB3 -0.28 0.21 0.13 -0.04 1.99 2.01 3n0fB1 GLU 240 HG2 -0.12 0.03 -0.17 -0.04 2.34 2.04 3n0fB1 GLU 240 HG3 -0.08 -0.06 0.01 -0.04 2.34 2.17 3n0fB1 LEU 241 H -0.28 0.34 -0.33 -0.55 8.37 7.56 3n0fB1 LEU 241 HA -0.27 0.05 0.36 -0.75 4.35 3.74 3n0fB1 LEU 241 HB2 -0.21 -0.03 -0.50 -0.04 1.64 0.85 3n0fB1 LEU 241 HB3 -0.30 -0.06 -0.18 -0.04 1.64 1.06 3n0fB1 LEU 241 HG -0.10 0.11 -0.01 -0.04 1.64 1.60 3n0fB1 LEU 241 HD13 -0.11 -0.03 -0.31 -0.04 0.93 0.45 3n0fB1 LEU 241 HD23 -0.40 -0.02 -0.03 -0.04 0.89 0.40 3n0fB1 PRO 242 HA -0.32 0.08 0.54 -0.51 4.44 4.23 3n0fB1 PRO 242 HB2 -0.99 -0.11 0.08 -0.04 2.28 1.22 3n0fB1 PRO 242 HB3 -1.50 0.09 0.09 -0.04 2.02 0.66 3n0fB1 PRO 242 HG2 -1.05 -0.11 0.02 -0.04 2.03 0.86 3n0fB1 PRO 242 HG3 -2.82 0.06 0.04 -0.04 2.03 -0.73 3n0fB1 PRO 242 HD2 -0.60 0.12 0.13 -0.04 3.68 3.29 3n0fB1 PRO 242 HD3 -0.63 0.19 0.08 -0.04 3.65 3.24 3n0fB1 LEU 243 H -0.21 0.11 0.17 -0.55 8.37 7.89 3n0fB1 LEU 243 HA -0.17 0.13 0.36 -0.75 4.35 3.92 3n0fB1 LEU 243 HB2 -0.07 -0.07 0.17 -0.04 1.64 1.63 3n0fB1 LEU 243 HB3 -0.04 0.05 -0.08 -0.04 1.64 1.53 3n0fB1 LEU 243 HG -0.01 0.02 -0.01 -0.04 1.64 1.60 3n0fB1 LEU 243 HD13 -0.04 0.02 -0.00 -0.04 0.93 0.86 3n0fB1 LEU 243 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 3n0fB1 HIS 244 H -0.16 0.04 -0.23 -0.55 8.41 7.51 3n0fB1 HIS 244 HA -0.13 0.08 0.28 -0.75 4.63 4.11 3n0fB1 HIS 244 HB2 -0.11 -0.03 -0.01 -0.04 3.26 3.07 3n0fB1 HIS 244 HB3 -0.31 -0.00 -0.08 -0.04 3.20 2.77 3n0fB1 HIS 244 HD2 -0.22 0.08 -0.12 -0.04 6.97 6.66 3n0fB1 HIS 244 HE1 0.09 -0.00 -0.02 -0.04 7.75 7.77 3n0fB1 ARG 245 H -0.47 0.27 -0.49 -0.55 8.46 7.22 3n0fB1 ARG 245 HA -0.51 0.15 0.73 -0.75 4.34 3.96 3n0fB1 ARG 245 HB2 -0.64 0.08 -0.02 -0.04 1.90 1.28 3n0fB1 ARG 245 HB3 -0.61 -0.01 0.06 -0.04 1.80 1.19 3n0fB1 ARG 245 HG2 -2.16 0.02 -0.12 -0.04 1.67 -0.63 3n0fB1 ARG 245 HG3 -1.00 -0.10 -0.15 -0.04 1.67 0.38 3n0fB1 ARG 245 HD2 -0.78 0.02 -0.01 -0.04 3.22 2.40 3n0fB1 ARG 245 HD3 -1.12 0.01 -0.03 -0.04 3.22 2.03 3n0fB1 ARG 246 H -0.24 0.30 -0.26 -0.55 8.46 7.71 3n0fB1 ARG 246 HA -0.11 0.11 0.66 -0.75 4.34 4.25 3n0fB1 ARG 246 HB2 -0.23 0.11 -0.16 -0.04 1.90 1.58 3n0fB1 ARG 246 HB3 -0.15 -0.01 -0.05 -0.04 1.80 1.55 3n0fB1 ARG 246 HG2 -0.07 -0.00 -0.14 -0.04 1.67 1.42 3n0fB1 ARG 246 HG3 -0.11 0.01 -0.07 -0.04 1.67 1.45 3n0fB1 ARG 246 HD2 -0.06 -0.06 -0.20 -0.04 3.22 2.87 3n0fB1 ARG 246 HD3 -0.03 -0.03 -0.28 -0.04 3.22 2.84 3n0fB1 THR 247 H -0.08 0.11 0.06 -0.55 8.28 7.82 3n0fB1 THR 247 HA -0.11 0.15 0.40 -0.75 4.39 4.08 3n0fB1 THR 247 HB -0.15 -0.06 0.08 -0.04 4.32 4.15 3n0fB1 THR 247 HG23 -0.19 0.07 -0.07 -0.04 1.22 0.99 3n0fB1 GLN 248 H -0.19 0.20 0.17 -0.55 8.47 8.10 3n0fB1 GLN 248 HA -0.17 0.15 0.35 -0.75 4.36 3.94 3n0fB1 GLN 248 HB2 -0.39 0.03 0.10 -0.04 2.15 1.85 3n0fB1 GLN 248 HB3 -0.57 0.03 0.18 -0.04 2.02 1.61 3n0fB1 GLN 248 HG2 -3.82 -0.04 -0.01 -0.04 2.40 -1.51 3n0fB1 GLN 248 HG3 -0.89 0.05 -0.28 -0.04 2.39 1.23 3n0fB1 GLN 248 HE21 -0.02 -0.10 -0.06 -0.04 6.97 6.74 3n0fB1 GLN 248 HE22 -0.31 -0.03 -0.01 -0.04 7.69 7.29 3n0fB1 ARG 249 H -0.20 0.10 -0.17 -0.55 8.46 7.64 3n0fB1 ARG 249 HA 0.05 0.11 0.38 -0.75 4.34 4.13 3n0fB1 ARG 249 HB2 -0.05 -0.02 0.03 -0.04 1.90 1.81 3n0fB1 ARG 249 HB3 0.06 0.05 -0.10 -0.04 1.80 1.77 3n0fB1 ARG 249 HG2 0.15 0.04 -0.03 -0.04 1.67 1.79 3n0fB1 ARG 249 HG3 0.17 0.08 0.02 -0.04 1.67 1.90 3n0fB1 ARG 249 HD2 -0.03 -0.11 -0.01 -0.04 3.22 3.03 3n0fB1 ARG 249 HD3 0.27 0.08 0.01 -0.04 3.22 3.54 3n0fB1 LEU 250 H -0.01 0.09 -0.22 -0.55 8.37 7.68 3n0fB1 LEU 250 HA 0.13 0.06 0.35 -0.75 4.35 4.13 3n0fB1 LEU 250 HB2 0.00 0.01 0.02 -0.04 1.64 1.63 3n0fB1 LEU 250 HB3 0.06 0.04 -0.07 -0.04 1.64 1.64 3n0fB1 LEU 250 HG 0.09 -0.05 -0.05 -0.04 1.64 1.59 3n0fB1 LEU 250 HD13 0.08 0.01 -0.04 -0.04 0.93 0.94 3n0fB1 LEU 250 HD23 0.16 0.00 -0.02 -0.04 0.89 1.00 3n0fB1 GLU 251 H 0.01 0.32 -0.55 -0.55 8.60 7.84 3n0fB1 GLU 251 HA 0.15 0.02 0.48 -0.75 4.29 4.18 3n0fB1 GLU 251 HB2 -0.02 0.13 0.06 -0.04 2.09 2.21 3n0fB1 GLU 251 HB3 0.03 0.13 0.01 -0.04 1.99 2.12 3n0fB1 GLU 251 HG2 -0.02 0.03 -0.07 -0.04 2.34 2.24 3n0fB1 GLU 251 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.24 3n0fB1 ALA 252 H 0.06 0.50 -0.03 -0.55 8.40 8.39 3n0fB1 ALA 252 HA 0.05 0.13 0.36 -0.75 4.34 4.12 3n0fB1 ALA 252 HB3 0.17 0.02 0.05 -0.04 1.41 1.60 3n0fB1 VAL 253 H 0.05 0.50 -0.10 -0.55 8.24 8.15 3n0fB1 VAL 253 HA -0.36 0.01 0.32 -0.75 4.13 3.35 3n0fB1 VAL 253 HB 0.00 -0.05 -0.08 -0.04 2.12 1.95 3n0fB1 VAL 253 HG13 -0.10 -0.00 -0.02 -0.04 0.97 0.81 3n0fB1 VAL 253 HG23 0.14 0.09 0.06 -0.04 0.95 1.20 3n0fB1 TRP 254 H 0.23 0.40 -0.25 -0.55 7.97 7.80 3n0fB1 TRP 254 HA -0.08 -0.02 0.35 -0.75 4.62 4.11 3n0fB1 TRP 254 HB2 -0.01 0.08 0.12 -0.04 3.23 3.37 3n0fB1 TRP 254 HB3 -0.12 0.09 0.14 -0.04 3.23 3.31 3n0fB1 TRP 254 HD1 -0.04 0.01 -0.02 -0.04 7.22 7.13 3n0fB1 TRP 254 HE1 -0.07 -0.02 -0.04 -0.04 10.20 10.03 3n0fB1 TRP 254 HE3 -0.31 0.10 -0.32 -0.04 7.59 7.02 3n0fB1 TRP 254 HZ2 -0.11 0.01 -0.15 -0.04 7.44 7.14 3n0fB1 TRP 254 HZ3 -0.15 -0.05 -0.11 -0.04 7.13 6.78 3n0fB1 TRP 254 HH2 -0.10 -0.09 -0.22 -0.04 7.19 6.74 3n0fB1 SER 255 H 0.27 0.92 -0.01 -0.55 8.46 9.10 3n0fB1 SER 255 HA 0.08 -0.07 0.33 -0.75 4.49 4.07 3n0fB1 SER 255 HB2 0.11 0.34 -0.09 -0.04 3.95 4.28 3n0fB1 SER 255 HB3 0.06 -0.15 -0.17 -0.04 3.93 3.63 3n0fB1 ILE 256 H -0.05 0.81 -0.22 -0.55 8.25 8.24 3n0fB1 ILE 256 HA 0.01 -0.06 0.51 -0.75 4.18 3.89 3n0fB1 ILE 256 HB -0.14 0.18 0.12 -0.04 1.89 2.01 3n0fB1 ILE 256 HG12 -0.01 -0.16 0.01 -0.04 1.49 1.28 3n0fB1 ILE 256 HG13 -0.04 0.18 0.10 -0.04 1.21 1.40 3n0fB1 ILE 256 HG23 -0.04 -0.03 -0.12 -0.04 0.93 0.70 3n0fB1 ILE 256 HD13 -0.07 0.01 -0.14 -0.04 0.88 0.64 3n0fB1 GLU 257 H -0.20 0.61 -0.06 -0.55 8.60 8.40 3n0fB1 GLU 257 HA -0.13 0.02 0.42 -0.75 4.29 3.85 3n0fB1 GLU 257 HB2 -0.25 0.24 0.18 -0.04 2.09 2.21 3n0fB1 GLU 257 HB3 -0.37 -0.03 -0.04 -0.04 1.99 1.51 3n0fB1 GLU 257 HG2 -0.12 -0.01 0.04 -0.04 2.34 2.22 3n0fB1 GLU 257 HG3 -0.14 -0.01 0.01 -0.04 2.34 2.15 3n0fB1 ALA 258 H -0.41 0.40 -0.32 -0.55 8.40 7.53 3n0fB1 ALA 258 HA -0.32 0.09 0.60 -0.75 4.34 3.96 3n0fB1 ALA 258 HB3 -0.72 0.01 0.01 -0.04 1.41 0.66 3n0fB1 TYR 259 H 0.00 0.53 -0.12 -0.55 8.29 8.15 3n0fB1 TYR 259 HA -0.06 -0.00 0.56 -0.75 4.56 4.31 3n0fB1 TYR 259 HB2 -0.04 0.15 0.13 -0.04 3.06 3.26 3n0fB1 TYR 259 HB3 -0.05 0.09 0.12 -0.04 2.98 3.10 3n0fB1 TYR 259 HD2 -0.01 0.05 -0.07 -0.04 7.15 7.08 3n0fB1 TYR 259 HE2 -0.01 -0.00 -0.04 -0.04 6.85 6.76 3n0fB1 ARG 260 H -0.01 0.50 -0.18 -0.55 8.46 8.22 3n0fB1 ARG 260 HA -0.05 0.02 0.40 -0.75 4.34 3.96 3n0fB1 ARG 260 HB2 0.03 -0.05 0.09 -0.04 1.90 1.93 3n0fB1 ARG 260 HB3 0.04 0.07 0.10 -0.04 1.80 1.97 3n0fB1 ARG 260 HG2 -0.07 0.15 -0.03 -0.04 1.67 1.68 3n0fB1 ARG 260 HG3 -0.05 -0.05 -0.26 -0.04 1.67 1.27 3n0fB1 ARG 260 HD2 -0.03 0.06 -0.06 -0.04 3.22 3.15 3n0fB1 ARG 260 HD3 -0.05 -0.04 0.00 -0.04 3.22 3.09 3n0fB1 LYS 261 H -0.10 0.15 -0.79 -0.55 8.42 7.12 3n0fB1 LYS 261 HA -0.08 0.12 0.60 -0.75 4.32 4.21 3n0fB1 LYS 261 HB2 -0.11 0.15 0.03 -0.04 1.87 1.89 3n0fB1 LYS 261 HB3 -0.08 -0.12 0.05 -0.04 1.79 1.60 3n0fB1 LYS 261 HG2 -0.08 -0.04 -0.06 -0.04 1.46 1.24 3n0fB1 LYS 261 HG3 -0.12 0.31 0.02 -0.04 1.46 1.63 3n0fB1 LYS 261 HD2 -0.09 -0.10 0.00 -0.04 1.69 1.46 3n0fB1 LYS 261 HD3 -0.11 -0.01 0.00 -0.04 1.68 1.52 3n0fB1 LYS 261 HE2 -0.21 0.18 0.08 -0.04 2.99 2.99 3n0fB1 LYS 261 HE3 -0.14 -0.08 0.02 -0.04 2.99 2.74 3n0fB1 LYS 262 H -0.17 0.31 -0.35 -0.55 8.42 7.67 3n0fB1 LYS 262 HA -0.09 -0.01 0.58 -0.75 4.32 4.04 3n0fB1 LYS 262 HB2 -0.34 0.23 0.15 -0.04 1.87 1.86 3n0fB1 LYS 262 HB3 -0.15 -0.18 -0.04 -0.04 1.79 1.38 3n0fB1 LYS 262 HG2 -0.05 -0.08 0.00 -0.04 1.46 1.29 3n0fB1 LYS 262 HG3 -0.09 0.26 0.09 -0.04 1.46 1.69 3n0fB1 LYS 262 HD2 0.06 0.03 0.02 -0.04 1.69 1.77 3n0fB1 LYS 262 HD3 -0.02 -0.08 -0.04 -0.04 1.68 1.49 3n0fB1 LYS 262 HE2 0.11 -0.02 -0.06 -0.04 2.99 2.98 3n0fB1 LYS 262 HE3 0.03 -0.08 -0.05 -0.04 2.99 2.86 3n0fB1 GLU 263 H -0.07 0.10 0.18 -0.55 8.60 8.27 3n0fB1 GLU 263 HA -0.06 0.20 0.47 -0.75 4.29 4.14 3n0fB1 GLU 263 HB2 -0.04 0.04 0.16 -0.04 2.09 2.20 3n0fB1 GLU 263 HB3 -0.04 -0.06 0.08 -0.04 1.99 1.93 3n0fB1 GLU 263 HG2 -0.03 0.00 0.02 -0.04 2.34 2.29 3n0fB1 GLU 263 HG3 -0.04 0.05 0.06 -0.04 2.34 2.37 3n0fB1 ASP 264 H -0.06 0.03 -0.07 -0.55 8.40 7.75 3n0fB1 ASP 264 HA -0.04 0.17 0.55 -0.75 4.63 4.56 3n0fB1 ASP 264 HB2 -0.01 0.00 0.14 -0.04 2.71 2.80 3n0fB1 ASP 264 HB3 -0.02 -0.01 0.06 -0.04 2.70 2.69 3n0fB1 ALA 265 H -0.17 0.29 -0.95 -0.55 8.40 7.03 3n0fB1 ALA 265 HA -0.32 -0.03 0.36 -0.75 4.34 3.59 3n0fB1 ALA 265 HB3 -0.64 0.03 -0.02 -0.04 1.41 0.74 3n0fB1 ASN 266 H 0.18 0.13 0.10 -0.55 8.53 8.40 3n0fB1 ASN 266 HA 0.04 0.12 0.55 -0.75 4.76 4.71 3n0fB1 ASN 266 HB2 0.10 0.12 0.13 -0.04 2.88 3.18 3n0fB1 ASN 266 HB3 0.17 -0.02 0.20 -0.04 2.79 3.11 3n0fB1 ASN 266 HD21 -0.00 0.03 -0.01 -0.04 7.03 7.02 3n0fB1 ASN 266 HD22 0.02 0.09 0.02 -0.04 7.74 7.83 3n0fB1 GLN 267 H 0.03 0.30 0.20 -0.55 8.47 8.45 3n0fB1 GLN 267 HA 0.04 0.12 0.28 -0.75 4.36 4.05 3n0fB1 GLN 267 HB2 0.07 -0.05 0.08 -0.04 2.15 2.21 3n0fB1 GLN 267 HB3 0.23 0.01 0.00 -0.04 2.02 2.22 3n0fB1 GLN 267 HG2 0.06 0.10 0.13 -0.04 2.40 2.65 3n0fB1 GLN 267 HG3 0.12 -0.02 0.05 -0.04 2.39 2.50 3n0fB1 GLN 267 HE21 0.02 0.08 -0.08 -0.04 6.97 6.94 3n0fB1 GLN 267 HE22 0.00 0.37 -0.06 -0.04 7.69 7.95 3n0fB1 VAL 268 H -0.01 0.08 -0.22 -0.55 8.24 7.54 3n0fB1 VAL 268 HA -0.11 0.12 0.45 -0.75 4.13 3.84 3n0fB1 VAL 268 HB -0.01 -0.05 0.06 -0.04 2.12 2.07 3n0fB1 VAL 268 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.78 3n0fB1 VAL 268 HG23 -0.01 0.01 0.00 -0.04 0.95 0.92 3n0fB1 LEU 269 H 0.00 0.07 -0.15 -0.55 8.37 7.74 3n0fB1 LEU 269 HA -0.01 0.06 0.35 -0.75 4.35 3.99 3n0fB1 LEU 269 HB2 -0.02 -0.03 0.07 -0.04 1.64 1.62 3n0fB1 LEU 269 HB3 0.08 0.08 0.11 -0.04 1.64 1.86 3n0fB1 LEU 269 HG -0.11 0.06 -0.24 -0.04 1.64 1.30 3n0fB1 LEU 269 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 3n0fB1 LEU 269 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 3n0fB1 LEU 270 H 0.07 0.60 -0.19 -0.55 8.37 8.31 3n0fB1 LEU 270 HA 0.10 0.05 0.33 -0.75 4.35 4.09 3n0fB1 LEU 270 HB2 0.25 -0.00 -0.08 -0.04 1.64 1.77 3n0fB1 LEU 270 HB3 -0.01 0.03 -0.00 -0.04 1.64 1.62 3n0fB1 LEU 270 HG 0.11 0.05 -0.13 -0.04 1.64 1.63 3n0fB1 LEU 270 HD13 0.19 0.00 -0.26 -0.04 0.93 0.83 3n0fB1 LEU 270 HD23 0.19 -0.01 0.00 -0.04 0.89 1.03 3n0fB1 GLU 271 H -0.35 0.51 -0.23 -0.55 8.60 7.98 3n0fB1 GLU 271 HA -0.34 0.05 0.45 -0.75 4.29 3.69 3n0fB1 GLU 271 HB2 -1.66 0.04 0.10 -0.04 2.09 0.53 3n0fB1 GLU 271 HB3 -0.43 0.07 0.13 -0.04 1.99 1.72 3n0fB1 GLU 271 HG2 -0.14 -0.02 -0.15 -0.04 2.34 1.99 3n0fB1 GLU 271 HG3 -0.21 -0.04 0.05 -0.04 2.34 2.10 3n0fB1 LEU 272 H -0.09 0.50 -0.19 -0.55 8.37 8.04 3n0fB1 LEU 272 HA -0.00 -0.00 0.43 -0.75 4.35 4.02 3n0fB1 LEU 272 HB2 0.01 0.14 0.10 -0.04 1.64 1.85 3n0fB1 LEU 272 HB3 0.07 0.09 0.05 -0.04 1.64 1.80 3n0fB1 LEU 272 HG 0.10 -0.07 -0.11 -0.04 1.64 1.52 3n0fB1 LEU 272 HD13 0.26 -0.01 -0.11 -0.04 0.93 1.04 3n0fB1 LEU 272 HD23 0.17 -0.01 -0.01 -0.04 0.89 1.00 3n0fB1 ALA 273 H 0.01 0.61 -0.13 -0.55 8.40 8.35 3n0fB1 ALA 273 HA 0.09 -0.00 0.29 -0.75 4.34 3.97 3n0fB1 ALA 273 HB3 0.02 0.06 0.08 -0.04 1.41 1.54 3n0fB1 ILE 274 H 0.03 0.43 -0.21 -0.55 8.25 7.95 3n0fB1 ILE 274 HA 0.08 0.06 0.44 -0.75 4.18 4.01 3n0fB1 ILE 274 HB 0.07 0.01 0.10 -0.04 1.89 2.02 3n0fB1 ILE 274 HG12 0.04 -0.02 -0.03 -0.04 1.49 1.43 3n0fB1 ILE 274 HG13 0.05 0.13 0.07 -0.04 1.21 1.42 3n0fB1 ILE 274 HG23 0.09 -0.01 -0.23 -0.04 0.93 0.74 3n0fB1 ILE 274 HD13 0.14 0.03 -0.11 -0.04 0.88 0.89 3n0fB1 LEU 275 H 0.05 0.53 -0.15 -0.55 8.37 8.26 3n0fB1 LEU 275 HA 0.05 -0.00 0.40 -0.75 4.35 4.04 3n0fB1 LEU 275 HB2 0.04 0.12 0.17 -0.04 1.64 1.92 3n0fB1 LEU 275 HB3 0.01 0.07 0.21 -0.04 1.64 1.89 3n0fB1 LEU 275 HG 0.06 -0.04 0.03 -0.04 1.64 1.65 3n0fB1 LEU 275 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 3n0fB1 LEU 275 HD23 -0.10 -0.02 -0.20 -0.04 0.89 0.53 3n0fB1 ASP 276 H 0.11 0.80 -0.04 -0.55 8.40 8.73 3n0fB1 ASP 276 HA 0.19 -0.03 0.41 -0.75 4.63 4.45 3n0fB1 ASP 276 HB2 0.24 -0.02 0.06 -0.04 2.71 2.95 3n0fB1 ASP 276 HB3 0.18 0.13 0.03 -0.04 2.70 3.00 3n0fB1 TYR 277 H 0.21 0.52 -0.22 -0.55 8.29 8.26 3n0fB1 TYR 277 HA 0.04 0.02 0.44 -0.75 4.56 4.31 3n0fB1 TYR 277 HB2 0.04 0.17 0.17 -0.04 3.06 3.40 3n0fB1 TYR 277 HB3 0.03 0.01 0.21 -0.04 2.98 3.19 3n0fB1 TYR 277 HD2 0.04 -0.03 -0.08 -0.04 7.15 7.03 3n0fB1 TYR 277 HE2 0.06 0.10 0.03 -0.04 6.85 6.99 3n0fB1 ASN 278 H 0.17 0.62 0.01 -0.55 8.53 8.79 3n0fB1 ASN 278 HA 0.05 0.05 0.47 -0.75 4.76 4.57 3n0fB1 ASN 278 HB2 0.03 0.09 0.12 -0.04 2.88 3.09 3n0fB1 ASN 278 HB3 0.01 -0.05 0.08 -0.04 2.79 2.79 3n0fB1 ASN 278 HD21 0.09 0.29 0.02 -0.04 7.03 7.39 3n0fB1 ASN 278 HD22 0.07 -0.08 -0.03 -0.04 7.74 7.65 3n0fB1 MET 279 H 0.00 0.40 -0.36 -0.55 8.47 7.97 3n0fB1 MET 279 HA -0.07 0.02 0.47 -0.75 4.52 4.18 3n0fB1 MET 279 HB2 -0.00 -0.01 0.08 -0.04 2.15 2.17 3n0fB1 MET 279 HB3 0.07 0.08 0.17 -0.04 2.03 2.31 3n0fB1 MET 279 HG2 0.00 0.00 -0.32 -0.04 2.63 2.27 3n0fB1 MET 279 HG3 0.02 -0.02 -0.03 -0.04 2.56 2.49 3n0fB1 MET 279 HE3 0.13 0.02 -0.02 -0.04 2.10 2.19 3n0fB1 ILE 280 H -0.12 0.56 -0.09 -0.55 8.25 8.06 3n0fB1 ILE 280 HA -0.22 -0.01 0.60 -0.75 4.18 3.81 3n0fB1 ILE 280 HB -0.32 0.19 0.25 -0.04 1.89 1.97 3n0fB1 ILE 280 HG12 -0.11 -0.11 0.12 -0.04 1.49 1.35 3n0fB1 ILE 280 HG13 -0.01 0.09 0.13 -0.04 1.21 1.37 3n0fB1 ILE 280 HG23 -0.59 -0.02 -0.01 -0.04 0.93 0.26 3n0fB1 ILE 280 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.82 3n0fB1 GLN 281 H -0.33 0.55 -0.03 -0.55 8.47 8.12 3n0fB1 GLN 281 HA -0.41 0.04 0.47 -0.75 4.36 3.71 3n0fB1 GLN 281 HB2 -0.26 0.07 0.10 -0.04 2.15 2.02 3n0fB1 GLN 281 HB3 -0.07 0.01 0.09 -0.04 2.02 2.01 3n0fB1 GLN 281 HG2 0.05 -0.05 -0.12 -0.04 2.40 2.25 3n0fB1 GLN 281 HG3 0.11 0.16 0.04 -0.04 2.39 2.66 3n0fB1 GLN 281 HE21 0.20 0.58 -0.74 -0.04 6.97 6.97 3n0fB1 GLN 281 HE22 0.20 -0.05 -1.13 -0.04 7.69 6.68 3n0fB1 SER 282 H -0.12 0.43 -0.34 -0.55 8.46 7.88 3n0fB1 SER 282 HA -0.02 0.03 0.43 -0.75 4.49 4.17 3n0fB1 SER 282 HB2 -0.04 -0.10 0.11 -0.04 3.95 3.88 3n0fB1 SER 282 HB3 -0.06 0.13 0.17 -0.04 3.93 4.13 3n0fB1 VAL 283 H -0.15 0.35 -0.40 -0.55 8.24 7.49 3n0fB1 VAL 283 HA 0.00 0.02 0.53 -0.75 4.13 3.93 3n0fB1 VAL 283 HB -0.14 0.22 0.27 -0.04 2.12 2.44 3n0fB1 VAL 283 HG13 0.09 -0.02 0.00 -0.04 0.97 1.00 3n0fB1 VAL 283 HG23 -0.05 0.04 0.14 -0.04 0.95 1.05 3n0fB1 TYR 284 H -0.13 0.54 0.03 -0.55 8.29 8.18 3n0fB1 TYR 284 HA 0.28 -0.05 0.37 -0.75 4.56 4.41 3n0fB1 TYR 284 HB2 0.13 0.24 0.19 -0.04 3.06 3.59 3n0fB1 TYR 284 HB3 0.46 -0.11 0.02 -0.04 2.98 3.31 3n0fB1 TYR 284 HD2 0.10 0.04 0.02 -0.04 7.15 7.27 3n0fB1 TYR 284 HE2 -0.03 0.03 -0.02 -0.04 6.85 6.79 3n0fB1 GLN 285 H 0.11 0.68 -0.19 -0.55 8.47 8.53 3n0fB1 GLN 285 HA 0.01 -0.05 0.38 -0.75 4.36 3.95 3n0fB1 GLN 285 HB2 0.03 0.13 0.15 -0.04 2.15 2.41 3n0fB1 GLN 285 HB3 0.02 -0.11 0.04 -0.04 2.02 1.93 3n0fB1 GLN 285 HG2 0.06 -0.11 0.03 -0.04 2.40 2.34 3n0fB1 GLN 285 HG3 0.09 0.20 0.13 -0.04 2.39 2.77 3n0fB1 GLN 285 HE21 0.05 -0.07 0.04 -0.04 6.97 6.95 3n0fB1 GLN 285 HE22 0.07 0.54 0.29 -0.04 7.69 8.56 3n0fB1 ARG 286 H 0.04 0.48 -0.31 -0.55 8.46 8.12 3n0fB1 ARG 286 HA 0.01 -0.00 0.53 -0.75 4.34 4.13 3n0fB1 ARG 286 HB2 0.02 0.07 0.19 -0.04 1.90 2.14 3n0fB1 ARG 286 HB3 0.04 0.18 0.25 -0.04 1.80 2.23 3n0fB1 ARG 286 HG2 0.04 -0.06 -0.10 -0.04 1.67 1.51 3n0fB1 ARG 286 HG3 0.02 -0.07 0.09 -0.04 1.67 1.67 3n0fB1 ARG 286 HD2 0.02 0.02 0.05 -0.04 3.22 3.26 3n0fB1 ARG 286 HD3 0.02 -0.05 0.03 -0.04 3.22 3.17 3n0fB1 ASP 287 H 0.08 0.62 -0.01 -0.55 8.40 8.55 3n0fB1 ASP 287 HA 0.06 -0.01 0.46 -0.75 4.63 4.38 3n0fB1 ASP 287 HB2 0.29 0.13 0.18 -0.04 2.71 3.27 3n0fB1 ASP 287 HB3 0.30 -0.08 0.00 -0.04 2.70 2.89 3n0fB1 LEU 288 H -0.38 0.89 0.03 -0.55 8.37 8.36 3n0fB1 LEU 288 HA -0.62 -0.05 0.37 -0.75 4.35 3.30 3n0fB1 LEU 288 HB2 -1.10 0.05 0.06 -0.04 1.64 0.60 3n0fB1 LEU 288 HB3 -0.28 0.15 0.05 -0.04 1.64 1.52 3n0fB1 LEU 288 HG -0.14 -0.02 -0.15 -0.04 1.64 1.29 3n0fB1 LEU 288 HD13 -0.26 -0.05 -0.01 -0.04 0.93 0.58 3n0fB1 LEU 288 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.72 3n0fB1 ARG 289 H -0.08 0.37 -0.58 -0.55 8.46 7.61 3n0fB1 ARG 289 HA -0.01 -0.01 0.48 -0.75 4.34 4.05 3n0fB1 ARG 289 HB2 -0.01 0.35 0.22 -0.04 1.90 2.42 3n0fB1 ARG 289 HB3 0.01 0.11 0.19 -0.04 1.80 2.06 3n0fB1 ARG 289 HG2 0.02 -0.07 -0.04 -0.04 1.67 1.54 3n0fB1 ARG 289 HG3 0.01 -0.05 0.05 -0.04 1.67 1.64 3n0fB1 ARG 289 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 3n0fB1 ARG 289 HD3 0.02 -0.06 0.00 -0.04 3.22 3.14 3n0fB1 GLU 290 H 0.01 0.58 0.02 -0.55 8.60 8.66 3n0fB1 GLU 290 HA 0.07 0.01 0.42 -0.75 4.29 4.04 3n0fB1 GLU 290 HB2 0.05 0.09 0.20 -0.04 2.09 2.39 3n0fB1 GLU 290 HB3 0.07 -0.07 0.05 -0.04 1.99 1.99 3n0fB1 GLU 290 HG2 0.05 -0.07 0.07 -0.04 2.34 2.35 3n0fB1 GLU 290 HG3 0.04 0.35 0.19 -0.04 2.34 2.87 3n0fB1 THR 291 H 0.02 0.77 -0.05 -0.55 8.28 8.47 3n0fB1 THR 291 HA 0.18 0.01 0.40 -0.75 4.39 4.23 3n0fB1 THR 291 HB 0.00 0.06 0.06 -0.04 4.32 4.40 3n0fB1 THR 291 HG23 0.15 -0.03 -0.07 -0.04 1.22 1.23 3n0fB1 SER 292 H 0.08 0.53 -0.38 -0.55 8.46 8.14 3n0fB1 SER 292 HA 0.25 -0.08 0.48 -0.75 4.49 4.38 3n0fB1 SER 292 HB2 0.07 0.19 0.21 -0.04 3.95 4.38 3n0fB1 SER 292 HB3 0.10 -0.10 0.02 -0.04 3.93 3.91 3n0fB1 ARG 293 H 0.14 0.57 -0.11 -0.55 8.46 8.50 3n0fB1 ARG 293 HA 0.09 -0.01 0.40 -0.75 4.34 4.06 3n0fB1 ARG 293 HB2 0.13 0.22 0.19 -0.04 1.90 2.40 3n0fB1 ARG 293 HB3 0.11 -0.05 0.01 -0.04 1.80 1.83 3n0fB1 ARG 293 HG2 0.06 -0.05 0.05 -0.04 1.67 1.68 3n0fB1 ARG 293 HG3 0.07 0.04 0.07 -0.04 1.67 1.80 3n0fB1 ARG 293 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.18 3n0fB1 ARG 293 HD3 0.06 0.04 -0.05 -0.04 3.22 3.24 3n0fB1 TRP 294 H 0.38 0.34 -0.45 -0.55 7.97 7.69 3n0fB1 TRP 294 HA 0.10 0.04 0.44 -0.75 4.62 4.45 3n0fB1 TRP 294 HB2 0.11 0.01 0.09 -0.04 3.23 3.40 3n0fB1 TRP 294 HB3 0.14 0.23 0.23 -0.04 3.23 3.79 3n0fB1 TRP 294 HD1 0.11 0.00 -0.00 -0.04 7.22 7.29 3n0fB1 TRP 294 HE1 0.17 -0.00 -0.03 -0.04 10.20 10.30 3n0fB1 TRP 294 HE3 0.20 0.15 0.05 -0.04 7.59 7.95 3n0fB1 TRP 294 HZ2 0.49 0.00 -0.02 -0.04 7.44 7.87 3n0fB1 TRP 294 HZ3 -0.16 -0.02 0.01 -0.04 7.13 6.92 3n0fB1 TRP 294 HH2 0.38 0.04 -0.00 -0.04 7.19 7.57 3n0fB1 TRP 295 H 0.56 0.64 0.08 -0.55 7.97 8.71 3n0fB1 TRP 295 HA -0.78 -0.01 0.41 -0.75 4.62 3.48 3n0fB1 TRP 295 HB2 0.17 0.12 0.16 -0.04 3.23 3.63 3n0fB1 TRP 295 HB3 -0.01 0.07 0.16 -0.04 3.23 3.41 3n0fB1 TRP 295 HD1 -0.04 0.04 -0.03 -0.04 7.22 7.15 3n0fB1 TRP 295 HE1 -0.08 -0.09 0.01 -0.04 10.20 10.00 3n0fB1 TRP 295 HE3 -1.13 0.06 0.03 -0.04 7.59 6.51 3n0fB1 TRP 295 HZ2 -0.17 0.03 0.00 -0.04 7.44 7.26 3n0fB1 TRP 295 HZ3 -1.00 0.05 -0.04 -0.04 7.13 6.10 3n0fB1 TRP 295 HH2 -0.53 0.08 -0.12 -0.04 7.19 6.58 3n0fB1 ARG 296 H 0.09 0.76 -0.07 -0.55 8.46 8.68 3n0fB1 ARG 296 HA -0.25 -0.06 0.47 -0.75 4.34 3.74 3n0fB1 ARG 296 HB2 -0.00 0.13 0.08 -0.04 1.90 2.06 3n0fB1 ARG 296 HB3 -0.06 -0.02 0.04 -0.04 1.80 1.71 3n0fB1 ARG 296 HG2 -0.02 -0.10 0.02 -0.04 1.67 1.54 3n0fB1 ARG 296 HG3 0.09 0.15 0.07 -0.04 1.67 1.94 3n0fB1 ARG 296 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 3n0fB1 ARG 296 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 3n0fB1 ARG 297 H -0.10 0.36 -0.43 -0.55 8.46 7.74 3n0fB1 ARG 297 HA -0.09 -0.00 0.37 -0.75 4.34 3.86 3n0fB1 ARG 297 HB2 -0.01 0.36 0.28 -0.04 1.90 2.50 3n0fB1 ARG 297 HB3 -0.12 0.04 0.08 -0.04 1.80 1.76 3n0fB1 ARG 297 HG2 0.03 -0.05 0.01 -0.04 1.67 1.62 3n0fB1 ARG 297 HG3 -0.03 -0.04 0.06 -0.04 1.67 1.62 3n0fB1 ARG 297 HD2 0.01 -0.06 0.02 -0.04 3.22 3.14 3n0fB1 ARG 297 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 3n0fB1 VAL 298 H -0.45 0.34 -0.25 -0.55 8.24 7.33 3n0fB1 VAL 298 HA -0.26 0.09 0.55 -0.75 4.13 3.76 3n0fB1 VAL 298 HB -0.82 0.04 0.16 -0.04 2.12 1.47 3n0fB1 VAL 298 HG13 -0.30 -0.05 -0.01 -0.04 0.97 0.57 3n0fB1 VAL 298 HG23 -0.76 0.08 0.02 -0.04 0.95 0.25 3n0fB1 GLY 299 H -0.52 0.40 -0.12 -0.55 8.43 7.65 3n0fB1 GLY 299 HA2 -0.43 -0.04 0.33 -0.51 4.01 3.35 3n0fB1 GLY 299 HA3 -0.28 0.14 0.26 -0.51 4.01 3.62 3n0fB1 LEU 300 H -0.71 0.12 -0.51 -0.55 8.37 6.72 3n0fB1 LEU 300 HA -0.28 0.12 0.34 -0.75 4.35 3.78 3n0fB1 LEU 300 HB2 -0.39 0.08 0.01 -0.04 1.64 1.30 3n0fB1 LEU 300 HB3 -0.69 -0.03 -0.00 -0.04 1.64 0.88 3n0fB1 LEU 300 HG -0.15 -0.03 -0.08 -0.04 1.64 1.33 3n0fB1 LEU 300 HD13 -0.06 0.00 -0.06 -0.04 0.93 0.77 3n0fB1 LEU 300 HD23 0.09 0.00 0.01 -0.04 0.89 0.94 3n0fB1 ALA 301 H -0.76 0.08 -0.26 -0.55 8.40 6.91 3n0fB1 ALA 301 HA -0.28 0.13 0.41 -0.75 4.34 3.85 3n0fB1 ALA 301 HB3 -0.24 0.01 -0.06 -0.04 1.41 1.08 3n0fB1 THR 302 H -0.31 0.10 -0.28 -0.55 8.28 7.24 3n0fB1 THR 302 HA -0.10 0.15 0.47 -0.75 4.39 4.15 3n0fB1 THR 302 HB -0.09 0.00 0.09 -0.04 4.32 4.29 3n0fB1 THR 302 HG23 -0.16 -0.03 -0.01 -0.04 1.22 0.98 3n0fB1 LYS 303 H -0.22 0.17 -0.57 -0.55 8.42 7.25 3n0fB1 LYS 303 HA -0.09 0.14 0.74 -0.75 4.32 4.36 3n0fB1 LYS 303 HB2 -0.18 0.17 0.09 -0.04 1.87 1.91 3n0fB1 LYS 303 HB3 -0.15 -0.08 -0.06 -0.04 1.79 1.46 3n0fB1 LYS 303 HG2 -0.09 -0.02 -0.02 -0.04 1.46 1.28 3n0fB1 LYS 303 HG3 -0.08 -0.06 0.05 -0.04 1.46 1.33 3n0fB1 LYS 303 HD2 -0.08 0.01 -0.28 -0.04 1.69 1.29 3n0fB1 LYS 303 HD3 -0.13 0.11 -0.07 -0.04 1.68 1.56 3n0fB1 LYS 303 HE2 -0.07 -0.00 -0.03 -0.04 2.99 2.85 3n0fB1 LYS 303 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.85 3n0fB1 LEU 304 H -0.29 0.32 -0.17 -0.55 8.37 7.69 3n0fB1 LEU 304 HA -0.43 0.08 0.84 -0.75 4.35 4.08 3n0fB1 LEU 304 HB2 -0.62 0.06 0.28 -0.04 1.64 1.32 3n0fB1 LEU 304 HB3 -1.37 -0.13 0.14 -0.04 1.64 0.24 3n0fB1 LEU 304 HG -0.23 0.23 0.08 -0.04 1.64 1.68 3n0fB1 LEU 304 HD13 -0.08 -0.03 0.02 -0.04 0.93 0.79 3n0fB1 LEU 304 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.81 3n0fB1 HIS 305 H -0.71 0.24 -0.03 -0.55 8.41 7.36 3n0fB1 HIS 305 HA -0.13 0.16 0.25 -0.75 4.63 4.15 3n0fB1 HIS 305 HB2 0.01 -0.04 0.00 -0.04 3.26 3.19 3n0fB1 HIS 305 HB3 -0.03 0.02 0.08 -0.04 3.20 3.23 3n0fB1 HIS 305 HD2 0.01 -0.04 0.03 -0.04 6.97 6.92 3n0fB1 HIS 305 HE1 -0.05 0.06 0.03 -0.04 7.75 7.75 3n0fB1 PHE 306 H -0.41 -0.10 -0.55 -0.55 8.34 6.72 3n0fB1 PHE 306 HA -0.03 0.17 0.66 -0.75 4.62 4.67 3n0fB1 PHE 306 HB2 -0.06 0.02 -0.00 -0.04 3.15 3.07 3n0fB1 PHE 306 HB3 -0.16 -0.03 -0.01 -0.04 3.06 2.83 3n0fB1 PHE 306 HD2 -0.52 -0.00 -0.18 -0.04 7.28 6.53 3n0fB1 PHE 306 HE2 -0.44 0.02 -0.03 -0.04 7.38 6.89 3n0fB1 PHE 306 HZ -0.17 -0.01 -0.04 -0.04 7.32 7.06 3n0fB1 ALA 307 H -1.19 0.11 -0.06 -0.55 8.40 6.71 3n0fB1 ALA 307 HA -0.21 -0.02 0.42 -0.75 4.34 3.78 3n0fB1 ALA 307 HB3 -0.50 0.02 0.10 -0.04 1.41 0.99 3n0fB1 ARG 308 H -0.02 0.10 0.16 -0.55 8.46 8.15 3n0fB1 ARG 308 HA -0.01 0.20 0.84 -0.75 4.34 4.61 3n0fB1 ARG 308 HB2 0.01 0.01 -0.03 -0.04 1.90 1.85 3n0fB1 ARG 308 HB3 0.02 0.09 0.02 -0.04 1.80 1.89 3n0fB1 ARG 308 HG2 0.03 -0.06 0.13 -0.04 1.67 1.73 3n0fB1 ARG 308 HG3 0.02 -0.05 -0.08 -0.04 1.67 1.52 3n0fB1 ARG 308 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.17 3n0fB1 ARG 308 HD3 0.04 0.05 0.00 -0.04 3.22 3.28 3n0fB1 ASP 309 H 0.03 0.21 0.12 -0.55 8.40 8.21 3n0fB1 ASP 309 HA 0.22 0.08 0.68 -0.75 4.63 4.85 3n0fB1 ASP 309 HB2 0.09 0.08 0.04 -0.04 2.71 2.88 3n0fB1 ASP 309 HB3 0.09 0.04 0.16 -0.04 2.70 2.94 3n0fB1 ARG 310 H 0.05 0.23 0.14 -0.55 8.46 8.33 3n0fB1 ARG 310 HA -0.02 0.18 0.86 -0.75 4.34 4.61 3n0fB1 ARG 310 HB2 -0.11 0.08 0.06 -0.04 1.90 1.89 3n0fB1 ARG 310 HB3 -0.15 -0.04 0.14 -0.04 1.80 1.71 3n0fB1 ARG 310 HG2 -0.01 -0.04 -0.77 -0.04 1.67 0.81 3n0fB1 ARG 310 HG3 -0.05 0.06 -0.14 -0.04 1.67 1.50 3n0fB1 ARG 310 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.06 3n0fB1 ARG 310 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 3n0fB1 LEU 311 H -0.04 0.15 -0.04 -0.55 8.37 7.89 3n0fB1 LEU 311 HA -0.30 0.17 0.45 -0.75 4.35 3.92 3n0fB1 LEU 311 HB2 -0.84 -0.00 0.10 -0.04 1.64 0.86 3n0fB1 LEU 311 HB3 -0.07 -0.02 0.09 -0.04 1.64 1.60 3n0fB1 LEU 311 HG -0.22 0.02 -0.04 -0.04 1.64 1.36 3n0fB1 LEU 311 HD13 0.00 0.01 -0.29 -0.04 0.93 0.62 3n0fB1 LEU 311 HD23 -0.32 0.01 -0.06 -0.04 0.89 0.48 3n0fB1 ILE 312 H 0.01 0.13 -0.06 -0.55 8.25 7.77 3n0fB1 ILE 312 HA 0.08 0.13 0.35 -0.75 4.18 3.99 3n0fB1 ILE 312 HB 0.03 -0.02 0.02 -0.04 1.89 1.88 3n0fB1 ILE 312 HG12 0.04 -0.11 0.05 -0.04 1.49 1.43 3n0fB1 ILE 312 HG13 0.04 0.07 -0.00 -0.04 1.21 1.28 3n0fB1 ILE 312 HG23 0.06 0.03 -0.10 -0.04 0.93 0.88 3n0fB1 ILE 312 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 3n0fB1 GLU 313 H 0.00 0.07 -0.27 -0.55 8.60 7.86 3n0fB1 GLU 313 HA 0.08 0.09 0.39 -0.75 4.29 4.10 3n0fB1 GLU 313 HB2 -0.08 0.05 0.03 -0.04 2.09 2.05 3n0fB1 GLU 313 HB3 -0.04 0.07 -0.01 -0.04 1.99 1.97 3n0fB1 GLU 313 HG2 -0.04 0.07 -0.00 -0.04 2.34 2.33 3n0fB1 GLU 313 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.26 3n0fB1 SER 314 H -0.03 0.30 -0.42 -0.55 8.46 7.76 3n0fB1 SER 314 HA -0.05 0.05 0.42 -0.75 4.49 4.16 3n0fB1 SER 314 HB2 -0.07 0.05 0.24 -0.04 3.95 4.12 3n0fB1 SER 314 HB3 0.05 -0.00 0.10 -0.04 3.93 4.03 3n0fB1 PHE 315 H 0.22 0.41 -0.19 -0.55 8.34 8.23 3n0fB1 PHE 315 HA 0.06 0.07 0.54 -0.75 4.62 4.53 3n0fB1 PHE 315 HB2 0.02 0.02 0.09 -0.04 3.15 3.24 3n0fB1 PHE 315 HB3 0.05 0.08 0.08 -0.04 3.06 3.23 3n0fB1 PHE 315 HD2 0.01 0.01 -0.14 -0.04 7.28 7.13 3n0fB1 PHE 315 HE2 -0.01 -0.00 -0.14 -0.04 7.38 7.19 3n0fB1 PHE 315 HZ 0.05 -0.00 0.00 -0.04 7.32 7.33 3n0fB1 TYR 316 H 0.32 0.47 -0.15 -0.55 8.29 8.38 3n0fB1 TYR 316 HA 0.02 0.04 0.35 -0.75 4.56 4.21 3n0fB1 TYR 316 HB2 0.10 -0.02 0.09 -0.04 3.06 3.19 3n0fB1 TYR 316 HB3 0.10 0.12 0.16 -0.04 2.98 3.32 3n0fB1 TYR 316 HD2 0.10 0.03 -0.08 -0.04 7.15 7.16 3n0fB1 TYR 316 HE2 0.07 0.05 -0.19 -0.04 6.85 6.73 3n0fB1 TRP 317 H 0.35 0.39 -0.37 -0.55 7.97 7.79 3n0fB1 TRP 317 HA -0.17 0.03 0.36 -0.75 4.62 4.09 3n0fB1 TRP 317 HB2 0.08 0.05 0.08 -0.04 3.23 3.41 3n0fB1 TRP 317 HB3 0.10 0.16 0.15 -0.04 3.23 3.60 3n0fB1 TRP 317 HD1 0.05 0.01 -0.25 -0.04 7.22 6.99 3n0fB1 TRP 317 HE1 -0.23 -0.03 -0.09 -0.04 10.20 9.80 3n0fB1 TRP 317 HE3 0.04 0.01 -0.06 -0.04 7.59 7.54 3n0fB1 TRP 317 HZ2 -1.11 -0.03 -0.04 -0.04 7.44 6.23 3n0fB1 TRP 317 HZ3 -0.06 0.03 -0.12 -0.04 7.13 6.94 3n0fB1 TRP 317 HH2 -0.85 -0.00 -0.03 -0.04 7.19 6.27 3n0fB1 ALA 318 H 0.13 0.51 -0.13 -0.55 8.40 8.36 3n0fB1 ALA 318 HA -0.04 -0.04 0.27 -0.75 4.34 3.78 3n0fB1 ALA 318 HB3 -0.23 -0.00 0.14 -0.04 1.41 1.28 3n0fB1 VAL 319 H -0.45 0.54 -0.38 -0.55 8.24 7.41 3n0fB1 VAL 319 HA -0.46 0.08 0.21 -0.75 4.13 3.21 3n0fB1 VAL 319 HB -0.42 0.20 0.08 -0.04 2.12 1.94 3n0fB1 VAL 319 HG13 -0.31 -0.02 -0.17 -0.04 0.97 0.43 3n0fB1 VAL 319 HG23 -0.97 0.03 -0.02 -0.04 0.95 -0.06 3n0fB1 GLY 320 H -0.40 0.49 -0.28 -0.55 8.43 7.69 3n0fB1 GLY 320 HA2 -0.22 -0.12 0.41 -0.51 4.01 3.57 3n0fB1 GLY 320 HA3 -0.40 0.04 0.30 -0.51 4.01 3.44 3n0fB1 VAL 321 H -0.32 0.36 -0.36 -0.55 8.24 7.37 3n0fB1 VAL 321 HA -0.24 0.07 0.49 -0.75 4.13 3.70 3n0fB1 VAL 321 HB -0.18 0.10 0.02 -0.04 2.12 2.02 3n0fB1 VAL 321 HG13 -0.17 -0.01 -0.10 -0.04 0.97 0.65 3n0fB1 VAL 321 HG23 -0.39 0.01 -0.14 -0.04 0.95 0.40 3n0fB1 ALA 322 H -0.16 0.48 -0.27 -0.55 8.40 7.91 3n0fB1 ALA 322 HA -0.12 0.01 0.61 -0.75 4.34 4.09 3n0fB1 ALA 322 HB3 -0.13 -0.01 -0.04 -0.04 1.41 1.20 3n0fB1 PHE 323 H 0.01 0.10 0.01 -0.55 8.34 7.91 3n0fB1 PHE 323 HA -0.01 0.16 0.61 -0.75 4.62 4.63 3n0fB1 PHE 323 HB2 0.05 -0.01 0.07 -0.04 3.15 3.22 3n0fB1 PHE 323 HB3 -0.07 0.14 0.12 -0.04 3.06 3.20 3n0fB1 PHE 323 HD2 -0.15 0.08 -0.11 -0.04 7.28 7.06 3n0fB1 PHE 323 HE2 -0.21 0.02 -0.02 -0.04 7.38 7.13 3n0fB1 PHE 323 HZ -0.01 -0.06 -0.02 -0.04 7.32 7.19 3n0fB1 GLU 324 H -0.82 0.02 -0.10 -0.55 8.60 7.16 3n0fB1 GLU 324 HA -0.70 0.11 0.37 -0.75 4.29 3.32 3n0fB1 GLU 324 HB2 -0.45 0.01 0.06 -0.04 2.09 1.67 3n0fB1 GLU 324 HB3 -0.56 -0.12 -0.04 -0.04 1.99 1.22 3n0fB1 GLU 324 HG2 -0.40 0.00 0.02 -0.04 2.34 1.93 3n0fB1 GLU 324 HG3 -0.85 0.03 0.04 -0.04 2.34 1.51 3n0fB1 PRO 325 HA 0.02 0.14 0.40 -0.51 4.44 4.48 3n0fB1 PRO 325 HB2 0.02 0.05 0.04 -0.04 2.28 2.35 3n0fB1 PRO 325 HB3 -0.07 0.08 0.19 -0.04 2.02 2.18 3n0fB1 PRO 325 HG2 0.05 -0.07 0.03 -0.04 2.03 2.00 3n0fB1 PRO 325 HG3 0.03 0.08 0.09 -0.04 2.03 2.18 3n0fB1 PRO 325 HD2 -0.53 -0.02 0.21 -0.04 3.68 3.30 3n0fB1 PRO 325 HD3 -0.31 0.23 0.23 -0.04 3.65 3.76 3n0fB1 GLN 326 H -0.19 0.03 -0.47 -0.55 8.47 7.29 3n0fB1 GLN 326 HA 0.01 0.16 0.52 -0.75 4.36 4.29 3n0fB1 GLN 326 HB2 -0.11 0.02 0.13 -0.04 2.15 2.15 3n0fB1 GLN 326 HB3 -0.00 -0.05 -0.03 -0.04 2.02 1.90 3n0fB1 GLN 326 HG2 -1.05 0.09 -0.22 -0.04 2.40 1.17 3n0fB1 GLN 326 HG3 -0.36 0.00 -0.04 -0.04 2.39 1.95 3n0fB1 GLN 326 HE21 0.11 0.02 -0.01 -0.04 6.97 7.04 3n0fB1 GLN 326 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.65 3n0fB1 TYR 327 H -0.07 0.71 -0.39 -0.55 8.29 7.99 3n0fB1 TYR 327 HA 0.00 0.23 0.99 -0.75 4.56 5.03 3n0fB1 TYR 327 HB2 -0.09 0.24 0.01 -0.04 3.06 3.19 3n0fB1 TYR 327 HB3 -0.05 -0.12 0.17 -0.04 2.98 2.94 3n0fB1 TYR 327 HD2 -0.13 0.02 -0.04 -0.04 7.15 6.97 3n0fB1 TYR 327 HE2 -0.11 0.04 0.01 -0.04 6.85 6.75 3n0fB1 SER 328 H 0.11 0.30 -0.34 -0.55 8.46 7.98 3n0fB1 SER 328 HA 0.15 0.09 0.31 -0.75 4.49 4.28 3n0fB1 SER 328 HB2 0.10 0.00 0.06 -0.04 3.95 4.08 3n0fB1 SER 328 HB3 0.13 -0.03 0.01 -0.04 3.93 4.00 3n0fB1 ASP 329 H 0.11 0.19 -0.21 -0.55 8.40 7.94 3n0fB1 ASP 329 HA 0.07 0.04 0.41 -0.75 4.63 4.40 3n0fB1 ASP 329 HB2 0.08 0.11 0.13 -0.04 2.71 3.00 3n0fB1 ASP 329 HB3 0.07 0.02 0.00 -0.04 2.70 2.75 3n0fB1 CYS 330 H 0.08 0.20 -0.15 -0.55 8.50 8.09 3n0fB1 CYS 330 HA 0.04 0.02 0.38 -0.75 4.58 4.27 3n0fB1 CYS 330 HB2 -0.07 0.06 -0.05 -0.04 2.97 2.87 3n0fB1 CYS 330 HB3 -0.03 0.15 0.10 -0.04 2.97 3.14 3n0fB1 ARG 331 H 0.04 0.66 -0.18 -0.55 8.46 8.43 3n0fB1 ARG 331 HA -0.13 -0.00 0.30 -0.75 4.34 3.75 3n0fB1 ARG 331 HB2 -0.00 0.21 0.02 -0.04 1.90 2.09 3n0fB1 ARG 331 HB3 0.06 0.00 0.03 -0.04 1.80 1.85 3n0fB1 ARG 331 HG2 -0.96 -0.07 -0.10 -0.04 1.67 0.50 3n0fB1 ARG 331 HG3 -0.47 -0.07 -0.26 -0.04 1.67 0.83 3n0fB1 ARG 331 HD2 -0.58 -0.07 -0.07 -0.04 3.22 2.46 3n0fB1 ARG 331 HD3 -0.16 0.45 -0.04 -0.04 3.22 3.43 3n0fB1 ASN 332 H 0.09 0.73 -0.07 -0.55 8.53 8.73 3n0fB1 ASN 332 HA 0.18 -0.00 0.48 -0.75 4.76 4.66 3n0fB1 ASN 332 HB2 0.04 0.06 0.15 -0.04 2.88 3.09 3n0fB1 ASN 332 HB3 -0.01 -0.08 0.04 -0.04 2.79 2.69 3n0fB1 ASN 332 HD21 0.12 -0.08 -0.01 -0.04 7.03 7.02 3n0fB1 ASN 332 HD22 0.08 -0.05 -0.12 -0.04 7.74 7.61 3n0fB1 SER 333 H 0.04 0.84 -0.04 -0.55 8.46 8.76 3n0fB1 SER 333 HA -0.02 -0.04 0.37 -0.75 4.49 4.04 3n0fB1 SER 333 HB2 0.08 0.20 0.12 -0.04 3.95 4.30 3n0fB1 SER 333 HB3 0.11 0.04 0.04 -0.04 3.93 4.08 3n0fB1 VAL 334 H 0.05 0.80 -0.08 -0.55 8.24 8.46 3n0fB1 VAL 334 HA 0.08 -0.01 0.43 -0.75 4.13 3.87 3n0fB1 VAL 334 HB 0.05 0.12 0.10 -0.04 2.12 2.36 3n0fB1 VAL 334 HG13 0.23 -0.02 -0.13 -0.04 0.97 1.01 3n0fB1 VAL 334 HG23 0.07 0.03 -0.02 -0.04 0.95 0.99 3n0fB1 ALA 335 H 0.06 0.51 -0.24 -0.55 8.40 8.19 3n0fB1 ALA 335 HA 0.14 0.04 0.31 -0.75 4.34 4.09 3n0fB1 ALA 335 HB3 0.17 0.02 0.05 -0.04 1.41 1.61 3n0fB1 LYS 336 H -0.00 0.84 -0.05 -0.55 8.42 8.65 3n0fB1 LYS 336 HA 0.07 -0.04 0.41 -0.75 4.32 4.01 3n0fB1 LYS 336 HB2 -0.12 0.11 0.11 -0.04 1.87 1.94 3n0fB1 LYS 336 HB3 -0.12 -0.08 0.01 -0.04 1.79 1.56 3n0fB1 LYS 336 HG2 -0.73 -0.09 0.03 -0.04 1.46 0.63 3n0fB1 LYS 336 HG3 -0.30 0.32 0.05 -0.04 1.46 1.50 3n0fB1 LYS 336 HD2 -0.54 0.01 -0.05 -0.04 1.69 1.06 3n0fB1 LYS 336 HD3 -1.86 -0.04 -0.02 -0.04 1.68 -0.28 3n0fB1 LYS 336 HE2 -1.12 -0.03 -0.00 -0.04 2.99 1.80 3n0fB1 LYS 336 HE3 -0.47 -0.00 -0.07 -0.04 2.99 2.41 3n0fB1 MET 337 H 0.07 0.59 -0.21 -0.55 8.47 8.37 3n0fB1 MET 337 HA 0.39 -0.01 0.45 -0.75 4.52 4.59 3n0fB1 MET 337 HB2 -0.04 0.27 0.21 -0.04 2.15 2.56 3n0fB1 MET 337 HB3 0.03 -0.00 0.01 -0.04 2.03 2.02 3n0fB1 MET 337 HG2 -0.58 0.01 -0.04 -0.04 2.63 1.98 3n0fB1 MET 337 HG3 0.15 -0.07 0.00 -0.04 2.56 2.60 3n0fB1 MET 337 HE3 0.26 -0.02 -0.05 -0.04 2.10 2.25 3n0fB1 PHE 338 H 0.23 0.81 -0.01 -0.55 8.34 8.82 3n0fB1 PHE 338 HA 0.04 0.01 0.39 -0.75 4.62 4.31 3n0fB1 PHE 338 HB2 -0.07 0.19 0.16 -0.04 3.15 3.39 3n0fB1 PHE 338 HB3 -0.09 -0.00 0.03 -0.04 3.06 2.96 3n0fB1 PHE 338 HD2 -0.45 -0.05 0.08 -0.04 7.28 6.83 3n0fB1 PHE 338 HE2 -1.52 0.02 -0.03 -0.04 7.38 5.80 3n0fB1 PHE 338 HZ -0.31 0.03 -0.03 -0.04 7.32 6.97 3n0fB1 SER 339 H 0.10 0.48 -0.45 -0.55 8.46 8.04 3n0fB1 SER 339 HA -0.14 -0.01 0.45 -0.75 4.49 4.04 3n0fB1 SER 339 HB2 -0.41 0.22 0.15 -0.04 3.95 3.87 3n0fB1 SER 339 HB3 -1.32 -0.13 0.01 -0.04 3.93 2.45 3n0fB1 PHE 340 H 0.40 0.47 -0.18 -0.55 8.34 8.47 3n0fB1 PHE 340 HA 0.33 0.01 0.59 -0.75 4.62 4.80 3n0fB1 PHE 340 HB2 0.36 0.19 0.23 -0.04 3.15 3.89 3n0fB1 PHE 340 HB3 0.26 -0.05 -0.01 -0.04 3.06 3.22 3n0fB1 PHE 340 HD2 0.27 0.07 0.02 -0.04 7.28 7.61 3n0fB1 PHE 340 HE2 0.46 0.01 -0.04 -0.04 7.38 7.77 3n0fB1 PHE 340 HZ 0.19 0.03 -0.25 -0.04 7.32 7.25 3n0fB1 VAL 341 H 0.56 0.67 0.03 -0.55 8.24 8.95 3n0fB1 VAL 341 HA 0.61 -0.02 0.34 -0.75 4.13 4.31 3n0fB1 VAL 341 HB 0.50 0.12 0.11 -0.04 2.12 2.82 3n0fB1 VAL 341 HG13 0.32 0.00 -0.08 -0.04 0.97 1.17 3n0fB1 VAL 341 HG23 0.16 0.11 0.01 -0.04 0.95 1.19 3n0fB1 THR 342 H 0.27 0.37 -0.51 -0.55 8.28 7.87 3n0fB1 THR 342 HA 0.15 0.06 0.38 -0.75 4.39 4.22 3n0fB1 THR 342 HB 0.08 0.11 0.16 -0.04 4.32 4.62 3n0fB1 THR 342 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.09 3n0fB1 ILE 343 H 0.20 0.36 -0.08 -0.55 8.25 8.19 3n0fB1 ILE 343 HA 0.10 -0.00 0.47 -0.75 4.18 3.99 3n0fB1 ILE 343 HB 0.23 0.09 0.17 -0.04 1.89 2.34 3n0fB1 ILE 343 HG12 0.05 -0.02 0.03 -0.04 1.49 1.51 3n0fB1 ILE 343 HG13 0.19 0.23 0.19 -0.04 1.21 1.78 3n0fB1 ILE 343 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.82 3n0fB1 ILE 343 HD13 0.10 -0.02 -0.07 -0.04 0.88 0.84 3n0fB1 ILE 344 H 0.32 0.65 -0.07 -0.55 8.25 8.59 3n0fB1 ILE 344 HA 0.15 -0.04 0.44 -0.75 4.18 3.98 3n0fB1 ILE 344 HB 0.51 0.12 0.06 -0.04 1.89 2.54 3n0fB1 ILE 344 HG12 0.27 -0.06 -0.01 -0.04 1.49 1.64 3n0fB1 ILE 344 HG13 0.38 -0.01 0.04 -0.04 1.21 1.58 3n0fB1 ILE 344 HG23 0.50 -0.01 -0.09 -0.04 0.93 1.29 3n0fB1 ILE 344 HD13 0.49 -0.00 -0.09 -0.04 0.88 1.24 3n0fB1 ASP 345 H 0.14 0.58 -0.29 -0.55 8.40 8.27 3n0fB1 ASP 345 HA -0.80 -0.01 0.43 -0.75 4.63 3.50 3n0fB1 ASP 345 HB2 0.08 0.18 0.17 -0.04 2.71 3.09 3n0fB1 ASP 345 HB3 0.04 0.11 0.21 -0.04 2.70 3.02 3n0fB1 ASP 346 H 0.08 0.51 -0.15 -0.55 8.40 8.29 3n0fB1 ASP 346 HA 0.06 0.03 0.39 -0.75 4.63 4.35 3n0fB1 ASP 346 HB2 0.24 0.19 0.17 -0.04 2.71 3.28 3n0fB1 ASP 346 HB3 0.26 -0.07 -0.04 -0.04 2.70 2.81 3n0fB1 ILE 347 H 0.12 0.42 -0.23 -0.55 8.25 8.01 3n0fB1 ILE 347 HA -0.10 -0.10 0.47 -0.75 4.18 3.70 3n0fB1 ILE 347 HB -0.05 0.19 0.16 -0.04 1.89 2.15 3n0fB1 ILE 347 HG12 0.14 -0.09 -0.00 -0.04 1.49 1.50 3n0fB1 ILE 347 HG13 0.31 0.28 0.07 -0.04 1.21 1.83 3n0fB1 ILE 347 HG23 -0.15 -0.03 -0.11 -0.04 0.93 0.60 3n0fB1 ILE 347 HD13 0.09 -0.03 -0.07 -0.04 0.88 0.83 3n0fB1 TYR 348 H 0.07 0.55 -0.10 -0.55 8.29 8.26 3n0fB1 TYR 348 HA -0.05 0.01 0.52 -0.75 4.56 4.28 3n0fB1 TYR 348 HB2 -0.41 0.10 0.14 -0.04 3.06 2.84 3n0fB1 TYR 348 HB3 -0.08 0.04 -0.06 -0.04 2.98 2.83 3n0fB1 TYR 348 HD2 -0.01 0.19 -0.11 -0.04 7.15 7.18 3n0fB1 TYR 348 HE2 0.17 -0.03 -0.04 -0.04 6.85 6.91 3n0fB1 ASP 349 H -0.03 0.59 -0.02 -0.55 8.40 8.40 3n0fB1 ASP 349 HA 0.04 0.07 0.52 -0.75 4.63 4.50 3n0fB1 ASP 349 HB2 -0.03 -0.00 0.10 -0.04 2.71 2.73 3n0fB1 ASP 349 HB3 0.00 -0.02 0.10 -0.04 2.70 2.75 3n0fB1 VAL 350 H 0.00 0.46 0.03 -0.55 8.24 8.18 3n0fB1 VAL 350 HA -0.01 0.27 1.04 -0.75 4.13 4.68 3n0fB1 VAL 350 HB 0.01 -0.04 0.02 -0.04 2.12 2.07 3n0fB1 VAL 350 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 3n0fB1 VAL 350 HG23 0.06 -0.01 0.02 -0.04 0.95 0.98 3n0fB1 TYR 351 H -0.03 0.31 0.20 -0.55 8.29 8.22 3n0fB1 TYR 351 HA -0.28 0.15 0.69 -0.75 4.56 4.37 3n0fB1 TYR 351 HB2 -0.68 0.01 -0.00 -0.04 3.06 2.34 3n0fB1 TYR 351 HB3 -0.71 -0.06 0.12 -0.04 2.98 2.28 3n0fB1 TYR 351 HD2 -0.77 0.02 -0.11 -0.04 7.15 6.25 3n0fB1 TYR 351 HE2 -1.03 -0.04 -0.03 -0.04 6.85 5.71 3n0fB1 GLY 352 H -0.09 0.62 0.24 -0.55 8.43 8.66 3n0fB1 GLY 352 HA2 -0.08 -0.07 0.50 -0.51 4.01 3.85 3n0fB1 GLY 352 HA3 -0.08 -0.01 0.31 -0.51 4.01 3.72 3n0fB1 THR 353 H -0.09 0.01 0.23 -0.55 8.28 7.88 3n0fB1 THR 353 HA -0.13 0.30 0.72 -0.75 4.39 4.51 3n0fB1 THR 353 HB -0.13 0.01 0.13 -0.04 4.32 4.30 3n0fB1 THR 353 HG23 -0.13 0.05 0.06 -0.04 1.22 1.16 3n0fB1 LEU 354 H -0.18 0.27 0.15 -0.55 8.37 8.06 3n0fB1 LEU 354 HA -0.08 0.11 0.31 -0.75 4.35 3.94 3n0fB1 LEU 354 HB2 -0.21 -0.03 0.14 -0.04 1.64 1.50 3n0fB1 LEU 354 HB3 -0.09 0.03 -0.00 -0.04 1.64 1.53 3n0fB1 LEU 354 HG -0.22 0.05 0.09 -0.04 1.64 1.52 3n0fB1 LEU 354 HD13 -0.31 0.02 0.03 -0.04 0.93 0.63 3n0fB1 LEU 354 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 3n0fB1 ASP 355 H -0.10 0.12 -0.18 -0.55 8.40 7.69 3n0fB1 ASP 355 HA -0.04 0.09 0.39 -0.75 4.63 4.31 3n0fB1 ASP 355 HB2 -0.06 -0.03 0.05 -0.04 2.71 2.63 3n0fB1 ASP 355 HB3 -0.04 0.05 0.01 -0.04 2.70 2.68 3n0fB1 GLU 356 H -0.06 0.25 -0.26 -0.55 8.60 7.98 3n0fB1 GLU 356 HA -0.04 0.08 0.56 -0.75 4.29 4.14 3n0fB1 GLU 356 HB2 -0.05 0.09 0.21 -0.04 2.09 2.30 3n0fB1 GLU 356 HB3 -0.03 -0.03 0.07 -0.04 1.99 1.96 3n0fB1 GLU 356 HG2 -0.01 0.04 0.06 -0.04 2.34 2.38 3n0fB1 GLU 356 HG3 -0.04 -0.05 0.10 -0.04 2.34 2.31 3n0fB1 LEU 357 H -0.10 0.57 -0.05 -0.55 8.37 8.25 3n0fB1 LEU 357 HA -0.26 -0.01 0.35 -0.75 4.35 3.67 3n0fB1 LEU 357 HB2 -0.05 0.08 0.08 -0.04 1.64 1.71 3n0fB1 LEU 357 HB3 -0.08 -0.01 -0.01 -0.04 1.64 1.49 3n0fB1 LEU 357 HG -0.17 0.03 -0.38 -0.04 1.64 1.08 3n0fB1 LEU 357 HD13 -0.01 0.05 -0.06 -0.04 0.93 0.88 3n0fB1 LEU 357 HD23 -0.86 0.03 -0.15 -0.04 0.89 -0.14 3n0fB1 GLU 358 H -0.01 0.64 -0.24 -0.55 8.60 8.45 3n0fB1 GLU 358 HA 0.07 0.02 0.34 -0.75 4.29 3.96 3n0fB1 GLU 358 HB2 -0.00 0.13 0.11 -0.04 2.09 2.30 3n0fB1 GLU 358 HB3 0.00 0.06 0.03 -0.04 1.99 2.04 3n0fB1 GLU 358 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 3n0fB1 GLU 358 HG3 0.02 -0.03 0.00 -0.04 2.34 2.29 3n0fB1 LEU 359 H 0.00 0.38 -0.20 -0.55 8.37 8.00 3n0fB1 LEU 359 HA -0.03 0.02 0.39 -0.75 4.35 3.98 3n0fB1 LEU 359 HB2 -0.02 0.10 0.20 -0.04 1.64 1.87 3n0fB1 LEU 359 HB3 -0.06 -0.05 -0.03 -0.04 1.64 1.46 3n0fB1 LEU 359 HG -0.03 0.16 0.15 -0.04 1.64 1.88 3n0fB1 LEU 359 HD13 -0.05 0.00 0.05 -0.04 0.93 0.90 3n0fB1 LEU 359 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.77 3n0fB1 PHE 360 H 0.14 0.53 -0.13 -0.55 8.34 8.32 3n0fB1 PHE 360 HA -0.06 0.01 0.47 -0.75 4.62 4.29 3n0fB1 PHE 360 HB2 -0.08 -0.01 0.09 -0.04 3.15 3.11 3n0fB1 PHE 360 HB3 -0.01 0.11 0.12 -0.04 3.06 3.24 3n0fB1 PHE 360 HD2 0.23 0.01 -0.10 -0.04 7.28 7.37 3n0fB1 PHE 360 HE2 0.33 0.01 -0.04 -0.04 7.38 7.63 3n0fB1 PHE 360 HZ 0.25 0.01 -0.08 -0.04 7.32 7.46 3n0fB1 THR 361 H 0.27 0.80 -0.03 -0.55 8.28 8.77 3n0fB1 THR 361 HA 0.32 -0.01 0.38 -0.75 4.39 4.32 3n0fB1 THR 361 HB 0.16 0.09 0.09 -0.04 4.32 4.62 3n0fB1 THR 361 HG23 0.13 -0.02 -0.11 -0.04 1.22 1.17 3n0fB1 ASP 362 H 0.04 0.51 -0.31 -0.55 8.40 8.10 3n0fB1 ASP 362 HA 0.03 0.05 0.53 -0.75 4.63 4.49 3n0fB1 ASP 362 HB2 0.01 0.01 0.07 -0.04 2.71 2.75 3n0fB1 ASP 362 HB3 -0.03 0.11 0.12 -0.04 2.70 2.86 3n0fB1 ALA 363 H -0.13 0.48 -0.15 -0.55 8.40 8.06 3n0fB1 ALA 363 HA -0.26 0.01 0.44 -0.75 4.34 3.78 3n0fB1 ALA 363 HB3 -0.80 0.03 0.14 -0.04 1.41 0.73 3n0fB1 VAL 364 H -0.04 0.55 -0.18 -0.55 8.24 8.02 3n0fB1 VAL 364 HA 0.57 -0.00 0.40 -0.75 4.13 4.34 3n0fB1 VAL 364 HB 0.21 0.12 0.06 -0.04 2.12 2.47 3n0fB1 VAL 364 HG13 0.41 -0.00 -0.23 -0.04 0.97 1.10 3n0fB1 VAL 364 HG23 0.04 0.03 -0.00 -0.04 0.95 0.98 3n0fB1 GLU 365 H 0.12 0.35 -0.25 -0.55 8.60 8.28 3n0fB1 GLU 365 HA 0.14 0.04 0.40 -0.75 4.29 4.11 3n0fB1 GLU 365 HB2 0.07 0.05 0.13 -0.04 2.09 2.29 3n0fB1 GLU 365 HB3 0.07 -0.06 0.02 -0.04 1.99 1.98 3n0fB1 GLU 365 HG2 0.08 -0.07 0.03 -0.04 2.34 2.34 3n0fB1 GLU 365 HG3 0.10 0.25 0.15 -0.04 2.34 2.80 3n0fB1 ARG 366 H 0.11 0.46 -0.22 -0.55 8.46 8.25 3n0fB1 ARG 366 HA 0.11 0.08 0.59 -0.75 4.34 4.36 3n0fB1 ARG 366 HB2 0.01 0.06 0.11 -0.04 1.90 2.04 3n0fB1 ARG 366 HB3 0.04 -0.09 -0.00 -0.04 1.80 1.70 3n0fB1 ARG 366 HG2 0.03 -0.04 -0.01 -0.04 1.67 1.60 3n0fB1 ARG 366 HG3 0.02 0.08 0.00 -0.04 1.67 1.74 3n0fB1 ARG 366 HD2 -0.05 0.04 -0.05 -0.04 3.22 3.11 3n0fB1 ARG 366 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.07 3n0fB1 TRP 367 H 0.34 0.41 -0.23 -0.55 7.97 7.94 3n0fB1 TRP 367 HA 0.33 0.01 0.25 -0.75 4.62 4.46 3n0fB1 TRP 367 HB2 0.12 0.16 -0.19 -0.04 3.23 3.29 3n0fB1 TRP 367 HB3 0.11 0.07 0.03 -0.04 3.23 3.40 3n0fB1 TRP 367 HD1 0.07 -0.02 0.06 -0.04 7.22 7.29 3n0fB1 TRP 367 HE1 -0.32 -0.05 -0.02 -0.04 10.20 9.78 3n0fB1 TRP 367 HE3 0.16 0.22 0.09 -0.04 7.59 8.02 3n0fB1 TRP 367 HZ2 -0.42 0.02 0.03 -0.04 7.44 7.04 3n0fB1 TRP 367 HZ3 -0.16 -0.02 -0.05 -0.04 7.13 6.85 3n0fB1 TRP 367 HH2 -0.36 0.02 -0.13 -0.04 7.19 6.67 3n0fB1 ASP 368 H 0.01 0.21 -0.22 -0.55 8.40 7.86 3n0fB1 ASP 368 HA 0.00 0.15 0.88 -0.75 4.63 4.91 3n0fB1 ASP 368 HB2 0.03 0.17 -0.16 -0.04 2.71 2.70 3n0fB1 ASP 368 HB3 -0.06 0.02 0.00 -0.04 2.70 2.62 3n0fB1 VAL 369 H -0.19 0.23 0.07 -0.55 8.24 7.80 3n0fB1 VAL 369 HA -0.45 0.12 0.36 -0.75 4.13 3.41 3n0fB1 VAL 369 HB -0.65 0.06 0.06 -0.04 2.12 1.54 3n0fB1 VAL 369 HG13 -0.04 0.02 0.01 -0.04 0.97 0.92 3n0fB1 VAL 369 HG23 -0.21 0.01 -0.06 -0.04 0.95 0.65 3n0fB1 ASN 370 H -0.09 0.11 -0.12 -0.55 8.53 7.89 3n0fB1 ASN 370 HA -0.08 0.06 0.29 -0.75 4.76 4.29 3n0fB1 ASN 370 HB2 -0.04 0.02 -0.03 -0.04 2.88 2.79 3n0fB1 ASN 370 HB3 -0.04 0.03 0.11 -0.04 2.79 2.85 3n0fB1 ASN 370 HD21 -0.00 0.03 0.02 -0.04 7.03 7.03 3n0fB1 ASN 370 HD22 -0.01 0.03 0.01 -0.04 7.74 7.72 3n0fB1 ALA 371 H -0.16 0.30 -1.21 -0.55 8.40 6.78 3n0fB1 ALA 371 HA -0.11 0.12 0.82 -0.75 4.34 4.42 3n0fB1 ALA 371 HB3 -0.11 0.02 -0.00 -0.04 1.41 1.28 3n0fB1 ILE 372 H -0.15 0.24 0.02 -0.55 8.25 7.81 3n0fB1 ILE 372 HA -0.34 0.21 0.91 -0.75 4.18 4.21 3n0fB1 ILE 372 HB -0.14 -0.04 0.15 -0.04 1.89 1.82 3n0fB1 ILE 372 HG12 -0.11 0.07 0.09 -0.04 1.49 1.49 3n0fB1 ILE 372 HG13 -0.09 -0.01 -0.30 -0.04 1.21 0.77 3n0fB1 ILE 372 HG23 -0.23 0.10 0.05 -0.04 0.93 0.80 3n0fB1 ILE 372 HD13 -0.06 -0.00 -0.01 -0.04 0.88 0.76 3n0fB1 ASN 373 H -0.11 0.10 -0.01 -0.55 8.53 7.96 3n0fB1 ASN 373 HA -0.07 0.15 0.45 -0.75 4.76 4.53 3n0fB1 ASN 373 HB2 -0.07 0.02 0.03 -0.04 2.88 2.83 3n0fB1 ASN 373 HB3 -0.05 0.03 0.15 -0.04 2.79 2.88 3n0fB1 ASN 373 HD21 -0.05 0.02 0.00 -0.04 7.03 6.96 3n0fB1 ASN 373 HD22 -0.06 0.06 0.02 -0.04 7.74 7.73 3n0fB1 ASP 374 H -0.13 0.04 -0.95 -0.55 8.40 6.81 3n0fB1 ASP 374 HA -0.07 0.17 0.71 -0.75 4.63 4.69 3n0fB1 ASP 374 HB2 -0.12 0.06 -0.11 -0.04 2.71 2.50 3n0fB1 ASP 374 HB3 -0.08 -0.01 0.02 -0.04 2.70 2.59 3n0fB1 LEU 375 H -0.13 0.28 -0.13 -0.55 8.37 7.84 3n0fB1 LEU 375 HA -0.10 0.11 0.57 -0.75 4.35 4.18 3n0fB1 LEU 375 HB2 -0.13 0.08 0.05 -0.04 1.64 1.60 3n0fB1 LEU 375 HB3 -0.11 -0.08 -0.06 -0.04 1.64 1.36 3n0fB1 LEU 375 HG -0.26 -0.05 0.02 -0.04 1.64 1.31 3n0fB1 LEU 375 HD13 -0.42 0.00 -0.03 -0.04 0.93 0.44 3n0fB1 LEU 375 HD23 -0.14 0.02 -0.19 -0.04 0.89 0.54 3n0fB1 PRO 376 HA -0.04 0.14 0.44 -0.51 4.44 4.48 3n0fB1 PRO 376 HB2 0.03 -0.07 0.08 -0.04 2.28 2.28 3n0fB1 PRO 376 HB3 -0.01 0.11 0.14 -0.04 2.02 2.23 3n0fB1 PRO 376 HG2 -0.49 -0.16 0.07 -0.04 2.03 1.41 3n0fB1 PRO 376 HG3 -0.12 0.07 0.10 -0.04 2.03 2.04 3n0fB1 PRO 376 HD2 -0.13 0.08 0.22 -0.04 3.68 3.81 3n0fB1 PRO 376 HD3 -0.08 0.22 0.21 -0.04 3.65 3.96 3n0fB1 ASP 377 H 0.02 0.18 0.17 -0.55 8.40 8.22 3n0fB1 ASP 377 HA -0.01 0.13 0.37 -0.75 4.63 4.36 3n0fB1 ASP 377 HB2 0.07 -0.03 0.14 -0.04 2.71 2.85 3n0fB1 ASP 377 HB3 0.03 0.06 0.03 -0.04 2.70 2.78 3n0fB1 TYR 378 H 0.23 0.10 -0.14 -0.55 8.29 7.94 3n0fB1 TYR 378 HA 0.01 0.13 0.44 -0.75 4.56 4.39 3n0fB1 TYR 378 HB2 0.08 0.05 0.09 -0.04 3.06 3.23 3n0fB1 TYR 378 HB3 0.07 0.02 0.10 -0.04 2.98 3.14 3n0fB1 TYR 378 HD2 0.11 -0.02 -0.10 -0.04 7.15 7.10 3n0fB1 TYR 378 HE2 -0.03 0.01 -0.04 -0.04 6.85 6.74 3n0fB1 MET 379 H -0.53 0.22 -0.32 -0.55 8.47 7.29 3n0fB1 MET 379 HA -0.10 0.09 0.58 -0.75 4.52 4.33 3n0fB1 MET 379 HB2 -0.27 0.11 0.04 -0.04 2.15 1.98 3n0fB1 MET 379 HB3 0.12 -0.00 -0.01 -0.04 2.03 2.09 3n0fB1 MET 379 HG2 -0.45 0.02 -0.03 -0.04 2.63 2.13 3n0fB1 MET 379 HG3 -1.61 -0.07 -0.04 -0.04 2.56 0.79 3n0fB1 MET 379 HE3 -0.21 -0.02 -0.16 -0.04 2.10 1.67 3n0fB1 LYS 380 H -0.07 0.51 -0.18 -0.55 8.42 8.13 3n0fB1 LYS 380 HA 0.01 0.03 0.45 -0.75 4.32 4.05 3n0fB1 LYS 380 HB2 -0.05 0.18 -0.03 -0.04 1.87 1.93 3n0fB1 LYS 380 HB3 -0.02 0.05 0.05 -0.04 1.79 1.83 3n0fB1 LYS 380 HG2 -0.02 -0.06 -0.10 -0.04 1.46 1.24 3n0fB1 LYS 380 HG3 -0.06 0.03 -0.01 -0.04 1.46 1.38 3n0fB1 LYS 380 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 3n0fB1 LYS 380 HD3 -0.04 -0.07 -0.12 -0.04 1.68 1.41 3n0fB1 LYS 380 HE2 -0.07 0.17 -0.05 -0.04 2.99 3.00 3n0fB1 LYS 380 HE3 -0.05 0.07 -0.08 -0.04 2.99 2.89 3n0fB1 LEU 381 H 0.03 0.41 -0.22 -0.55 8.37 8.04 3n0fB1 LEU 381 HA 0.02 0.05 0.38 -0.75 4.35 4.04 3n0fB1 LEU 381 HB2 0.02 0.13 0.15 -0.04 1.64 1.90 3n0fB1 LEU 381 HB3 0.02 0.04 0.04 -0.04 1.64 1.70 3n0fB1 LEU 381 HG -0.02 -0.01 0.01 -0.04 1.64 1.58 3n0fB1 LEU 381 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.79 3n0fB1 LEU 381 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 3n0fB1 CYS 382 H 0.11 0.40 -0.13 -0.55 8.50 8.33 3n0fB1 CYS 382 HA 0.17 0.01 0.37 -0.75 4.58 4.37 3n0fB1 CYS 382 HB2 0.17 0.11 0.16 -0.04 2.97 3.37 3n0fB1 CYS 382 HB3 0.26 0.03 0.14 -0.04 2.97 3.36 3n0fB1 PHE 383 H 0.33 0.79 -0.16 -0.55 8.34 8.76 3n0fB1 PHE 383 HA 0.08 -0.00 0.43 -0.75 4.62 4.36 3n0fB1 PHE 383 HB2 -0.01 0.01 0.11 -0.04 3.15 3.23 3n0fB1 PHE 383 HB3 -0.08 0.08 0.18 -0.04 3.06 3.20 3n0fB1 PHE 383 HD2 -0.43 0.01 -0.10 -0.04 7.28 6.72 3n0fB1 PHE 383 HE2 -0.53 -0.01 -0.31 -0.04 7.38 6.50 3n0fB1 PHE 383 HZ -0.56 -0.03 -0.21 -0.04 7.32 6.48 3n0fB1 LEU 384 H 0.12 0.65 -0.04 -0.55 8.37 8.55 3n0fB1 LEU 384 HA -0.20 -0.04 0.37 -0.75 4.35 3.73 3n0fB1 LEU 384 HB2 0.02 0.26 0.20 -0.04 1.64 2.09 3n0fB1 LEU 384 HB3 -0.00 0.04 0.00 -0.04 1.64 1.64 3n0fB1 LEU 384 HG -0.05 -0.02 0.05 -0.04 1.64 1.57 3n0fB1 LEU 384 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.86 3n0fB1 LEU 384 HD23 -0.02 -0.02 0.05 -0.04 0.89 0.85 3n0fB1 ALA 385 H 0.04 0.51 -0.30 -0.55 8.40 8.10 3n0fB1 ALA 385 HA 0.08 0.02 0.43 -0.75 4.34 4.12 3n0fB1 ALA 385 HB3 0.21 0.03 0.09 -0.04 1.41 1.70 3n0fB1 LEU 386 H -0.09 0.53 -0.05 -0.55 8.37 8.22 3n0fB1 LEU 386 HA -1.22 -0.00 0.45 -0.75 4.35 2.82 3n0fB1 LEU 386 HB2 -0.28 0.13 0.18 -0.04 1.64 1.63 3n0fB1 LEU 386 HB3 -0.43 0.07 0.12 -0.04 1.64 1.36 3n0fB1 LEU 386 HG -0.86 -0.02 0.02 -0.04 1.64 0.73 3n0fB1 LEU 386 HD13 -0.49 -0.00 -0.05 -0.04 0.93 0.34 3n0fB1 LEU 386 HD23 -1.50 -0.02 0.01 -0.04 0.89 -0.66 3n0fB1 TYR 387 H -0.43 0.87 -0.07 -0.55 8.29 8.11 3n0fB1 TYR 387 HA -0.67 -0.02 0.32 -0.75 4.56 3.43 3n0fB1 TYR 387 HB2 -1.46 0.10 0.02 -0.04 3.06 1.67 3n0fB1 TYR 387 HB3 -0.54 0.13 0.18 -0.04 2.98 2.71 3n0fB1 TYR 387 HD2 -1.53 0.04 -0.10 -0.04 7.15 5.52 3n0fB1 TYR 387 HE2 -1.02 0.06 -0.14 -0.04 6.85 5.71 3n0fB1 ASN 388 H -0.02 0.73 -0.04 -0.55 8.53 8.66 3n0fB1 ASN 388 HA -0.06 -0.02 0.41 -0.75 4.76 4.34 3n0fB1 ASN 388 HB2 0.09 0.11 0.12 -0.04 2.88 3.15 3n0fB1 ASN 388 HB3 0.08 -0.05 0.02 -0.04 2.79 2.79 3n0fB1 ASN 388 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.94 3n0fB1 ASN 388 HD22 0.05 0.01 -0.02 -0.04 7.74 7.74 3n0fB1 THR 389 H 0.04 0.50 -0.26 -0.55 8.28 8.02 3n0fB1 THR 389 HA 0.21 0.01 0.44 -0.75 4.39 4.30 3n0fB1 THR 389 HB -0.05 0.11 0.19 -0.04 4.32 4.53 3n0fB1 THR 389 HG23 0.21 -0.03 -0.08 -0.04 1.22 1.28 3n0fB1 ILE 390 H -0.01 0.70 -0.01 -0.55 8.25 8.37 3n0fB1 ILE 390 HA 0.15 0.00 0.42 -0.75 4.18 4.00 3n0fB1 ILE 390 HB 0.33 0.10 0.08 -0.04 1.89 2.37 3n0fB1 ILE 390 HG12 -0.20 0.36 0.08 -0.04 1.49 1.68 3n0fB1 ILE 390 HG13 -0.32 -0.03 -0.03 -0.04 1.21 0.78 3n0fB1 ILE 390 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.76 3n0fB1 ILE 390 HD13 0.04 -0.04 -0.05 -0.04 0.88 0.79 3n0fB1 ASN 391 H 0.05 0.62 -0.12 -0.55 8.53 8.53 3n0fB1 ASN 391 HA 0.06 -0.04 0.46 -0.75 4.76 4.49 3n0fB1 ASN 391 HB2 -0.09 0.10 0.13 -0.04 2.88 2.98 3n0fB1 ASN 391 HB3 -0.01 -0.06 0.04 -0.04 2.79 2.71 3n0fB1 ASN 391 HD21 -1.39 -0.03 -0.04 -0.04 7.03 5.52 3n0fB1 ASN 391 HD22 -0.46 -0.03 -0.06 -0.04 7.74 7.16 3n0fB1 GLU 392 H 0.07 0.59 -0.27 -0.55 8.60 8.44 3n0fB1 GLU 392 HA 0.10 -0.01 0.46 -0.75 4.29 4.08 3n0fB1 GLU 392 HB2 0.10 0.22 0.30 -0.04 2.09 2.68 3n0fB1 GLU 392 HB3 0.08 -0.04 0.02 -0.04 1.99 2.01 3n0fB1 GLU 392 HG2 0.09 -0.04 0.02 -0.04 2.34 2.37 3n0fB1 GLU 392 HG3 0.05 -0.06 0.07 -0.04 2.34 2.35 3n0fB1 ILE 393 H 0.10 0.61 0.01 -0.55 8.25 8.42 3n0fB1 ILE 393 HA 0.08 -0.00 0.39 -0.75 4.18 3.89 3n0fB1 ILE 393 HB 0.21 0.11 0.17 -0.04 1.89 2.33 3n0fB1 ILE 393 HG12 0.09 -0.04 0.04 -0.04 1.49 1.54 3n0fB1 ILE 393 HG13 0.08 0.14 0.11 -0.04 1.21 1.50 3n0fB1 ILE 393 HG23 0.21 -0.02 -0.10 -0.04 0.93 0.98 3n0fB1 ILE 393 HD13 0.14 -0.01 -0.03 -0.04 0.88 0.94 3n0fB1 ALA 394 H 0.06 0.53 -0.28 -0.55 8.40 8.17 3n0fB1 ALA 394 HA -0.08 -0.08 0.40 -0.75 4.34 3.83 3n0fB1 ALA 394 HB3 -0.01 0.02 0.14 -0.04 1.41 1.53 3n0fB1 TYR 395 H 0.16 0.57 -0.12 -0.55 8.29 8.35 3n0fB1 TYR 395 HA -0.00 -0.04 0.44 -0.75 4.56 4.21 3n0fB1 TYR 395 HB2 0.01 0.01 0.18 -0.04 3.06 3.22 3n0fB1 TYR 395 HB3 0.02 0.19 0.26 -0.04 2.98 3.40 3n0fB1 TYR 395 HD2 0.01 0.00 -0.02 -0.04 7.15 7.11 3n0fB1 TYR 395 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 3n0fB1 ASP 396 H 0.11 0.54 -0.01 -0.55 8.40 8.50 3n0fB1 ASP 396 HA -0.11 -0.01 0.42 -0.75 4.63 4.18 3n0fB1 ASP 396 HB2 0.03 0.17 0.20 -0.04 2.71 3.07 3n0fB1 ASP 396 HB3 0.01 -0.03 0.04 -0.04 2.70 2.69 3n0fB1 ASN 397 H -0.06 0.51 -0.10 -0.55 8.53 8.33 3n0fB1 ASN 397 HA -0.05 0.02 0.55 -0.75 4.76 4.52 3n0fB1 ASN 397 HB2 -0.13 0.08 0.19 -0.04 2.88 2.97 3n0fB1 ASN 397 HB3 -0.11 -0.07 0.04 -0.04 2.79 2.61 3n0fB1 ASN 397 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 3n0fB1 ASN 397 HD22 -0.09 0.23 -0.02 -0.04 7.74 7.82 3n0fB1 LEU 398 H -0.13 0.58 -0.03 -0.55 8.37 8.25 3n0fB1 LEU 398 HA -0.08 0.10 0.53 -0.75 4.35 4.15 3n0fB1 LEU 398 HB2 -0.07 0.00 0.20 -0.04 1.64 1.73 3n0fB1 LEU 398 HB3 -0.18 0.10 0.19 -0.04 1.64 1.71 3n0fB1 LEU 398 HG -0.02 -0.10 -0.05 -0.04 1.64 1.43 3n0fB1 LEU 398 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 3n0fB1 LEU 398 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.59 3n0fB1 LYS 399 H -0.31 0.54 -0.15 -0.55 8.42 7.94 3n0fB1 LYS 399 HA -0.19 0.05 0.53 -0.75 4.32 3.96 3n0fB1 LYS 399 HB2 -0.70 -0.04 0.08 -0.04 1.87 1.17 3n0fB1 LYS 399 HB3 -0.30 0.10 0.19 -0.04 1.79 1.74 3n0fB1 LYS 399 HG2 -0.09 0.03 -0.21 -0.04 1.46 1.15 3n0fB1 LYS 399 HG3 -0.11 -0.05 0.05 -0.04 1.46 1.31 3n0fB1 LYS 399 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 3n0fB1 LYS 399 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 3n0fB1 LYS 399 HE2 -0.10 0.01 0.04 -0.04 2.99 2.90 3n0fB1 LYS 399 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.91 3n0fB1 ASP 400 H -0.11 0.56 0.12 -0.55 8.40 8.43 3n0fB1 ASP 400 HA -0.05 0.11 0.76 -0.75 4.63 4.70 3n0fB1 ASP 400 HB2 -0.03 0.00 0.18 -0.04 2.71 2.82 3n0fB1 ASP 400 HB3 -0.02 -0.03 0.07 -0.04 2.70 2.68 3n0fB1 LYS 401 H -0.05 0.52 0.21 -0.55 8.42 8.54 3n0fB1 LYS 401 HA -0.02 0.19 0.86 -0.75 4.32 4.59 3n0fB1 LYS 401 HB2 -0.01 0.04 0.15 -0.04 1.87 2.01 3n0fB1 LYS 401 HB3 0.00 -0.10 0.18 -0.04 1.79 1.83 3n0fB1 LYS 401 HG2 -0.01 0.14 0.06 -0.04 1.46 1.62 3n0fB1 LYS 401 HG3 -0.01 -0.06 0.08 -0.04 1.46 1.43 3n0fB1 LYS 401 HD2 0.08 -0.09 0.06 -0.04 1.69 1.70 3n0fB1 LYS 401 HD3 0.05 -0.16 0.04 -0.04 1.68 1.56 3n0fB1 LYS 401 HE2 0.05 -0.08 0.04 -0.04 2.99 2.96 3n0fB1 LYS 401 HE3 -0.02 0.15 0.08 -0.04 2.99 3.16 3n0fB1 GLY 402 H -0.06 0.19 -0.45 -0.55 8.43 7.57 3n0fB1 GLY 402 HA2 -0.04 0.25 0.37 -0.51 4.01 4.08 3n0fB1 GLY 402 HA3 -0.03 -0.03 0.36 -0.51 4.01 3.80 3n0fB1 GLU 403 H -0.04 0.26 -0.23 -0.55 8.60 8.05 3n0fB1 GLU 403 HA -0.01 0.18 0.88 -0.75 4.29 4.59 3n0fB1 GLU 403 HB2 0.01 0.14 -0.20 -0.04 2.09 2.00 3n0fB1 GLU 403 HB3 0.01 -0.10 -0.23 -0.04 1.99 1.62 3n0fB1 GLU 403 HG2 0.05 -0.08 -0.08 -0.04 2.34 2.19 3n0fB1 GLU 403 HG3 0.04 -0.08 0.03 -0.04 2.34 2.29 3n0fB1 ASN 404 H -0.00 0.21 0.09 -0.55 8.53 8.29 3n0fB1 ASN 404 HA -0.05 0.17 0.87 -0.75 4.76 5.00 3n0fB1 ASN 404 HB2 -0.02 0.08 0.05 -0.04 2.88 2.94 3n0fB1 ASN 404 HB3 -0.03 0.01 0.20 -0.04 2.79 2.93 3n0fB1 ASN 404 HD21 -0.02 0.00 -0.00 -0.04 7.03 6.97 3n0fB1 ASN 404 HD22 -0.02 0.04 0.01 -0.04 7.74 7.74 3n0fB1 ILE 405 H -0.11 0.25 0.10 -0.55 8.25 7.94 3n0fB1 ILE 405 HA 0.10 0.22 0.86 -0.75 4.18 4.61 3n0fB1 ILE 405 HB -0.43 -0.05 0.09 -0.04 1.89 1.47 3n0fB1 ILE 405 HG12 -0.27 0.07 0.03 -0.04 1.49 1.28 3n0fB1 ILE 405 HG13 -0.35 -0.03 -0.22 -0.04 1.21 0.57 3n0fB1 ILE 405 HG23 -0.14 0.02 -0.23 -0.04 0.93 0.54 3n0fB1 ILE 405 HD13 -1.02 0.03 -0.05 -0.04 0.88 -0.21 3n0fB1 LEU 406 H -0.11 0.10 -0.03 -0.55 8.37 7.78 3n0fB1 LEU 406 HA -0.18 0.05 0.35 -0.75 4.35 3.81 3n0fB1 LEU 406 HB2 -0.07 -0.00 0.13 -0.04 1.64 1.66 3n0fB1 LEU 406 HB3 -0.11 0.08 0.05 -0.04 1.64 1.62 3n0fB1 LEU 406 HG -0.28 0.02 -0.13 -0.04 1.64 1.21 3n0fB1 LEU 406 HD13 -0.12 -0.01 -0.01 -0.04 0.93 0.75 3n0fB1 LEU 406 HD23 0.11 0.02 0.00 -0.04 0.89 0.98 3n0fB1 PRO 407 HA -0.24 0.09 0.36 -0.51 4.44 4.14 3n0fB1 PRO 407 HB2 -0.59 0.02 -0.03 -0.04 2.28 1.64 3n0fB1 PRO 407 HB3 -0.27 0.07 0.03 -0.04 2.02 1.82 3n0fB1 PRO 407 HG2 -0.22 0.09 -0.00 -0.04 2.03 1.85 3n0fB1 PRO 407 HG3 -0.16 0.07 0.01 -0.04 2.03 1.91 3n0fB1 PRO 407 HD2 -0.24 0.11 -0.34 -0.04 3.68 3.17 3n0fB1 PRO 407 HD3 -0.15 0.04 -0.05 -0.04 3.65 3.45 3n0fB1 TYR 408 H -0.32 0.29 -0.27 -0.55 8.29 7.45 3n0fB1 TYR 408 HA -0.10 0.05 0.44 -0.75 4.56 4.20 3n0fB1 TYR 408 HB2 -0.16 0.16 0.15 -0.04 3.06 3.16 3n0fB1 TYR 408 HB3 -0.01 -0.02 0.02 -0.04 2.98 2.92 3n0fB1 TYR 408 HD2 -0.08 -0.00 0.05 -0.04 7.15 7.07 3n0fB1 TYR 408 HE2 -0.04 0.03 -0.04 -0.04 6.85 6.76 3n0fB1 LEU 409 H -0.15 0.40 -0.08 -0.55 8.37 7.99 3n0fB1 LEU 409 HA -0.20 0.04 0.43 -0.75 4.35 3.86 3n0fB1 LEU 409 HB2 -0.17 0.08 0.10 -0.04 1.64 1.61 3n0fB1 LEU 409 HB3 0.11 -0.02 0.02 -0.04 1.64 1.71 3n0fB1 LEU 409 HG -0.33 0.06 -0.10 -0.04 1.64 1.23 3n0fB1 LEU 409 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 3n0fB1 LEU 409 HD23 -0.97 -0.01 -0.11 -0.04 0.89 -0.24 3n0fB1 THR 410 H -0.31 0.68 -0.02 -0.55 8.28 8.08 3n0fB1 THR 410 HA -0.38 0.01 0.43 -0.75 4.39 3.69 3n0fB1 THR 410 HB -0.49 0.10 0.01 -0.04 4.32 3.89 3n0fB1 THR 410 HG23 -1.96 0.01 -0.01 -0.04 1.22 -0.78 3n0fB1 LYS 411 H -0.12 0.53 -0.22 -0.55 8.42 8.06 3n0fB1 LYS 411 HA -0.02 0.03 0.37 -0.75 4.32 3.95 3n0fB1 LYS 411 HB2 -0.08 0.32 0.24 -0.04 1.87 2.31 3n0fB1 LYS 411 HB3 -0.03 0.02 0.06 -0.04 1.79 1.80 3n0fB1 LYS 411 HG2 -0.04 -0.01 0.04 -0.04 1.46 1.41 3n0fB1 LYS 411 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 3n0fB1 LYS 411 HD2 -0.01 0.03 -0.08 -0.04 1.69 1.60 3n0fB1 LYS 411 HD3 0.01 -0.08 0.08 -0.04 1.68 1.65 3n0fB1 LYS 411 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 3n0fB1 LYS 411 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3n0fB1 ALA 412 H -0.02 0.46 -0.21 -0.55 8.40 8.08 3n0fB1 ALA 412 HA 0.00 0.01 0.38 -0.75 4.34 3.97 3n0fB1 ALA 412 HB3 -0.04 0.05 0.13 -0.04 1.41 1.50 3n0fB1 TRP 413 H 0.20 0.46 -0.16 -0.55 7.97 7.93 3n0fB1 TRP 413 HA 0.08 -0.04 0.43 -0.75 4.62 4.34 3n0fB1 TRP 413 HB2 -0.02 0.13 0.15 -0.04 3.23 3.45 3n0fB1 TRP 413 HB3 0.15 -0.05 -0.00 -0.04 3.23 3.28 3n0fB1 TRP 413 HD1 0.13 0.21 0.00 -0.04 7.22 7.52 3n0fB1 TRP 413 HE1 -0.09 -0.01 -0.02 -0.04 10.20 10.04 3n0fB1 TRP 413 HE3 0.23 -0.04 0.02 -0.04 7.59 7.76 3n0fB1 TRP 413 HZ2 -0.04 -0.00 0.02 -0.04 7.44 7.37 3n0fB1 TRP 413 HZ3 0.30 -0.01 -0.08 -0.04 7.13 7.30 3n0fB1 TRP 413 HH2 0.25 -0.02 -0.06 -0.04 7.19 7.32 3n0fB1 ALA 414 H 0.15 0.73 -0.16 -0.55 8.40 8.57 3n0fB1 ALA 414 HA 0.18 -0.04 0.33 -0.75 4.34 4.05 3n0fB1 ALA 414 HB3 0.08 0.04 0.06 -0.04 1.41 1.56 3n0fB1 ASP 415 H 0.03 0.68 -0.11 -0.55 8.40 8.45 3n0fB1 ASP 415 HA -0.05 -0.00 0.40 -0.75 4.63 4.22 3n0fB1 ASP 415 HB2 0.03 0.12 0.15 -0.04 2.71 2.96 3n0fB1 ASP 415 HB3 -0.07 -0.07 -0.00 -0.04 2.70 2.52 3n0fB1 LEU 416 H -0.12 0.57 -0.07 -0.55 8.37 8.21 3n0fB1 LEU 416 HA -0.44 0.03 0.39 -0.75 4.35 3.58 3n0fB1 LEU 416 HB2 -0.39 0.01 0.12 -0.04 1.64 1.34 3n0fB1 LEU 416 HB3 -0.18 0.06 0.19 -0.04 1.64 1.67 3n0fB1 LEU 416 HG -0.55 -0.03 -0.21 -0.04 1.64 0.81 3n0fB1 LEU 416 HD13 -0.67 0.01 0.02 -0.04 0.93 0.25 3n0fB1 LEU 416 HD23 -0.38 -0.01 -0.01 -0.04 0.89 0.45 3n0fB1 CYS 417 H 0.09 0.69 0.01 -0.55 8.50 8.75 3n0fB1 CYS 417 HA -0.07 -0.02 0.41 -0.75 4.58 4.14 3n0fB1 CYS 417 HB2 0.24 0.19 0.15 -0.04 2.97 3.51 3n0fB1 CYS 417 HB3 0.35 -0.08 0.00 -0.04 2.97 3.20 3n0fB1 ASN 418 H -0.04 0.58 -0.31 -0.55 8.53 8.21 3n0fB1 ASN 418 HA -0.02 -0.03 0.48 -0.75 4.76 4.43 3n0fB1 ASN 418 HB2 -0.07 0.15 0.16 -0.04 2.88 3.09 3n0fB1 ASN 418 HB3 -0.10 -0.07 -0.01 -0.04 2.79 2.58 3n0fB1 ASN 418 HD21 0.03 -0.06 -0.03 -0.04 7.03 6.93 3n0fB1 ASN 418 HD22 0.01 0.08 -0.12 -0.04 7.74 7.67 3n0fB1 ALA 419 H -0.29 0.59 -0.16 -0.55 8.40 7.99 3n0fB1 ALA 419 HA -0.33 -0.01 0.55 -0.75 4.34 3.80 3n0fB1 ALA 419 HB3 -0.49 0.05 0.13 -0.04 1.41 1.07 3n0fB1 PHE 420 H -0.36 0.61 -0.05 -0.55 8.34 7.98 3n0fB1 PHE 420 HA -0.18 0.02 0.43 -0.75 4.62 4.14 3n0fB1 PHE 420 HB2 -0.88 0.14 0.21 -0.04 3.15 2.59 3n0fB1 PHE 420 HB3 -0.71 -0.07 -0.03 -0.04 3.06 2.21 3n0fB1 PHE 420 HD2 -0.24 -0.06 -0.05 -0.04 7.28 6.89 3n0fB1 PHE 420 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.32 3n0fB1 PHE 420 HZ 0.02 0.04 -0.01 -0.04 7.32 7.33 3n0fB1 LEU 421 H -0.08 0.65 -0.09 -0.55 8.37 8.30 3n0fB1 LEU 421 HA 0.28 -0.00 0.40 -0.75 4.35 4.27 3n0fB1 LEU 421 HB2 0.25 0.05 0.07 -0.04 1.64 1.97 3n0fB1 LEU 421 HB3 0.01 0.11 0.14 -0.04 1.64 1.86 3n0fB1 LEU 421 HG 0.01 -0.02 -0.20 -0.04 1.64 1.39 3n0fB1 LEU 421 HD13 0.15 -0.02 -0.07 -0.04 0.93 0.95 3n0fB1 LEU 421 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.85 3n0fB1 GLN 422 H -0.20 0.51 -0.33 -0.55 8.47 7.90 3n0fB1 GLN 422 HA -0.42 -0.02 0.41 -0.75 4.36 3.58 3n0fB1 GLN 422 HB2 -0.41 0.07 0.16 -0.04 2.15 1.92 3n0fB1 GLN 422 HB3 -0.53 0.20 0.20 -0.04 2.02 1.84 3n0fB1 GLN 422 HG2 -0.90 -0.00 0.00 -0.04 2.40 1.45 3n0fB1 GLN 422 HG3 -2.44 -0.03 -0.20 -0.04 2.39 -0.33 3n0fB1 GLN 422 HE21 -0.18 -0.03 -0.01 -0.04 6.97 6.71 3n0fB1 GLN 422 HE22 -0.27 0.04 0.00 -0.04 7.69 7.41 3n0fB1 GLU 423 H -0.21 0.53 -0.13 -0.55 8.60 8.25 3n0fB1 GLU 423 HA 0.09 -0.03 0.41 -0.75 4.29 4.00 3n0fB1 GLU 423 HB2 0.08 0.14 0.15 -0.04 2.09 2.42 3n0fB1 GLU 423 HB3 0.16 -0.03 -0.01 -0.04 1.99 2.07 3n0fB1 GLU 423 HG2 0.16 -0.08 -0.01 -0.04 2.34 2.36 3n0fB1 GLU 423 HG3 -0.12 0.13 0.04 -0.04 2.34 2.34 3n0fB1 ALA 424 H 0.06 0.58 -0.18 -0.55 8.40 8.31 3n0fB1 ALA 424 HA 0.11 0.06 0.40 -0.75 4.34 4.16 3n0fB1 ALA 424 HB3 0.11 0.03 0.10 -0.04 1.41 1.61 3n0fB1 LYS 425 H -0.04 0.49 -0.27 -0.55 8.42 8.05 3n0fB1 LYS 425 HA 0.13 -0.01 0.53 -0.75 4.32 4.21 3n0fB1 LYS 425 HB2 -0.18 0.16 0.19 -0.04 1.87 2.00 3n0fB1 LYS 425 HB3 0.02 -0.08 -0.01 -0.04 1.79 1.68 3n0fB1 LYS 425 HG2 0.03 -0.09 0.02 -0.04 1.46 1.38 3n0fB1 LYS 425 HG3 -0.01 0.20 0.07 -0.04 1.46 1.68 3n0fB1 LYS 425 HD2 -0.10 0.02 -0.04 -0.04 1.69 1.53 3n0fB1 LYS 425 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 3n0fB1 LYS 425 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.87 3n0fB1 LYS 425 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 3n0fB1 TRP 426 H -0.01 0.64 0.01 -0.55 7.97 8.07 3n0fB1 TRP 426 HA 0.06 -0.07 0.33 -0.75 4.62 4.19 3n0fB1 TRP 426 HB2 0.11 0.11 0.14 -0.04 3.23 3.55 3n0fB1 TRP 426 HB3 0.09 0.02 -0.05 -0.04 3.23 3.25 3n0fB1 TRP 426 HD1 0.05 -0.04 -0.04 -0.04 7.22 7.14 3n0fB1 TRP 426 HE1 0.04 -0.04 -0.05 -0.04 10.20 10.10 3n0fB1 TRP 426 HE3 0.20 0.03 -0.06 -0.04 7.59 7.71 3n0fB1 TRP 426 HZ2 0.00 -0.04 -0.09 -0.04 7.44 7.27 3n0fB1 TRP 426 HZ3 -0.21 0.02 -0.01 -0.04 7.13 6.89 3n0fB1 TRP 426 HH2 -0.09 0.18 -0.11 -0.04 7.19 7.14 3n0fB1 LEU 427 H 0.26 0.55 -0.31 -0.55 8.37 8.32 3n0fB1 LEU 427 HA 0.16 0.01 0.40 -0.75 4.35 4.16 3n0fB1 LEU 427 HB2 0.18 0.05 0.12 -0.04 1.64 1.95 3n0fB1 LEU 427 HB3 0.16 0.13 0.17 -0.04 1.64 2.06 3n0fB1 LEU 427 HG 0.11 -0.00 -0.09 -0.04 1.64 1.62 3n0fB1 LEU 427 HD13 0.10 -0.03 0.05 -0.04 0.93 1.01 3n0fB1 LEU 427 HD23 0.10 0.00 0.04 -0.04 0.89 0.99 3n0fB1 TYR 428 H 0.25 0.50 0.01 -0.55 8.29 8.50 3n0fB1 TYR 428 HA 0.04 0.03 0.47 -0.75 4.56 4.35 3n0fB1 TYR 428 HB2 0.04 0.02 0.19 -0.04 3.06 3.27 3n0fB1 TYR 428 HB3 0.05 0.05 0.20 -0.04 2.98 3.24 3n0fB1 TYR 428 HD2 0.02 0.03 0.02 -0.04 7.15 7.18 3n0fB1 TYR 428 HE2 0.01 -0.02 0.02 -0.04 6.85 6.81 3n0fB1 ASN 429 H 0.14 0.52 -0.25 -0.55 8.53 8.39 3n0fB1 ASN 429 HA -0.17 0.14 0.79 -0.75 4.76 4.76 3n0fB1 ASN 429 HB2 0.14 0.02 0.04 -0.04 2.88 3.04 3n0fB1 ASN 429 HB3 0.05 -0.06 0.13 -0.04 2.79 2.86 3n0fB1 ASN 429 HD21 0.17 -0.08 -0.03 -0.04 7.03 7.05 3n0fB1 ASN 429 HD22 0.16 -0.00 -0.08 -0.04 7.74 7.78 3n0fB1 LYS 430 H 0.05 0.38 -0.37 -0.55 8.42 7.92 3n0fB1 LYS 430 HA 0.03 0.04 0.36 -0.75 4.32 4.01 3n0fB1 LYS 430 HB2 -0.02 0.06 -0.11 -0.04 1.87 1.75 3n0fB1 LYS 430 HB3 -0.01 -0.07 0.18 -0.04 1.79 1.85 3n0fB1 LYS 430 HG2 -0.00 0.05 0.05 -0.04 1.46 1.52 3n0fB1 LYS 430 HG3 -0.05 0.05 -0.21 -0.04 1.46 1.21 3n0fB1 LYS 430 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.54 3n0fB1 LYS 430 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.60 3n0fB1 LYS 430 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 3n0fB1 LYS 430 HE3 -0.05 0.04 -0.00 -0.04 2.99 2.93 3n0fB1 SER 431 H 0.12 0.22 -0.31 -0.55 8.46 7.94 3n0fB1 SER 431 HA 0.01 0.05 0.35 -0.75 4.49 4.14 3n0fB1 SER 431 HB2 0.13 -0.06 0.01 -0.04 3.95 3.99 3n0fB1 SER 431 HB3 0.04 -0.10 0.02 -0.04 3.93 3.85 3n0fB1 THR 432 H -0.10 0.08 0.01 -0.55 8.28 7.72 3n0fB1 THR 432 HA -0.21 0.20 0.81 -0.75 4.39 4.44 3n0fB1 THR 432 HB -0.10 -0.01 0.12 -0.04 4.32 4.29 3n0fB1 THR 432 HG23 -0.07 0.05 -0.13 -0.04 1.22 1.03 3n0fB1 PRO 433 HA -0.17 0.09 0.54 -0.51 4.44 4.38 3n0fB1 PRO 433 HB2 -0.39 -0.06 0.02 -0.04 2.28 1.81 3n0fB1 PRO 433 HB3 -0.50 0.04 0.03 -0.04 2.02 1.54 3n0fB1 PRO 433 HG2 -0.71 -0.01 -0.13 -0.04 2.03 1.14 3n0fB1 PRO 433 HG3 -2.48 0.06 -0.09 -0.04 2.03 -0.52 3n0fB1 PRO 433 HD2 -0.55 0.22 -0.05 -0.04 3.68 3.25 3n0fB1 PRO 433 HD3 -0.86 0.07 -0.22 -0.04 3.65 2.60 3n0fB1 THR 434 H -0.08 0.07 0.15 -0.55 8.28 7.88 3n0fB1 THR 434 HA -0.03 0.25 0.55 -0.75 4.39 4.41 3n0fB1 THR 434 HB 0.04 -0.04 0.10 -0.04 4.32 4.37 3n0fB1 THR 434 HG23 -0.01 0.05 0.06 -0.04 1.22 1.29 3n0fB1 PHE 435 H 0.14 0.26 0.14 -0.55 8.34 8.33 3n0fB1 PHE 435 HA 0.08 0.09 0.27 -0.75 4.62 4.31 3n0fB1 PHE 435 HB2 -0.06 0.11 0.10 -0.04 3.15 3.26 3n0fB1 PHE 435 HB3 0.01 -0.03 0.09 -0.04 3.06 3.09 3n0fB1 PHE 435 HD2 0.10 0.00 -0.16 -0.04 7.28 7.19 3n0fB1 PHE 435 HE2 -0.13 0.14 0.01 -0.04 7.38 7.35 3n0fB1 PHE 435 HZ -0.34 0.01 -0.05 -0.04 7.32 6.91 3n0fB1 ASP 436 H 0.18 0.12 -0.19 -0.55 8.40 7.97 3n0fB1 ASP 436 HA 0.15 0.07 0.33 -0.75 4.63 4.43 3n0fB1 ASP 436 HB2 0.10 -0.03 0.03 -0.04 2.71 2.76 3n0fB1 ASP 436 HB3 0.12 0.07 -0.04 -0.04 2.70 2.81 3n0fB1 ASP 437 H 0.04 0.11 -0.33 -0.55 8.40 7.68 3n0fB1 ASP 437 HA 0.08 0.09 0.48 -0.75 4.63 4.53 3n0fB1 ASP 437 HB2 -0.01 -0.04 0.15 -0.04 2.71 2.77 3n0fB1 ASP 437 HB3 0.08 0.05 -0.06 -0.04 2.70 2.73 3n0fB1 TYR 438 H -0.01 0.61 -0.11 -0.55 8.29 8.22 3n0fB1 TYR 438 HA -0.11 0.08 0.40 -0.75 4.56 4.17 3n0fB1 TYR 438 HB2 -0.40 0.06 -0.09 -0.04 3.06 2.60 3n0fB1 TYR 438 HB3 -0.23 -0.02 0.06 -0.04 2.98 2.75 3n0fB1 TYR 438 HD2 -0.24 -0.00 -0.14 -0.04 7.15 6.72 3n0fB1 TYR 438 HE2 0.15 -0.04 -0.22 -0.04 6.85 6.70 3n0fB1 PHE 439 H -0.12 0.82 0.08 -0.55 8.34 8.56 3n0fB1 PHE 439 HA -0.30 -0.03 0.37 -0.75 4.62 3.91 3n0fB1 PHE 439 HB2 -1.24 -0.02 0.07 -0.04 3.15 1.92 3n0fB1 PHE 439 HB3 -0.41 0.06 0.01 -0.04 3.06 2.68 3n0fB1 PHE 439 HD2 -0.06 -0.01 -0.10 -0.04 7.28 7.08 3n0fB1 PHE 439 HE2 -0.39 0.01 -0.04 -0.04 7.38 6.92 3n0fB1 PHE 439 HZ -0.10 0.04 0.01 -0.04 7.32 7.23 3n0fB1 GLY 440 H -0.01 0.44 -0.42 -0.55 8.43 7.89 3n0fB1 GLY 440 HA2 -0.02 -0.00 0.39 -0.51 4.01 3.87 3n0fB1 GLY 440 HA3 -0.07 0.12 0.30 -0.51 4.01 3.86 3n0fB1 ASN 441 H -0.22 0.40 -0.34 -0.55 8.53 7.83 3n0fB1 ASN 441 HA -0.51 0.06 0.56 -0.75 4.76 4.11 3n0fB1 ASN 441 HB2 -0.05 0.04 0.13 -0.04 2.88 2.96 3n0fB1 ASN 441 HB3 -0.03 0.13 0.16 -0.04 2.79 3.00 3n0fB1 ASN 441 HD21 -0.34 0.37 0.14 -0.04 7.03 7.15 3n0fB1 ASN 441 HD22 -0.19 -0.01 -0.09 -0.04 7.74 7.41 3n0fB1 ALA 442 H -0.51 0.45 -0.08 -0.55 8.40 7.71 3n0fB1 ALA 442 HA -0.39 0.05 0.38 -0.75 4.34 3.62 3n0fB1 ALA 442 HB3 -0.49 0.00 0.02 -0.04 1.41 0.90 3n0fB1 TRP 443 H -0.70 0.60 -0.05 -0.55 7.97 7.28 3n0fB1 TRP 443 HA -0.37 0.07 0.49 -0.75 4.62 4.06 3n0fB1 TRP 443 HB2 -0.14 -0.02 -0.19 -0.04 3.23 2.83 3n0fB1 TRP 443 HB3 -0.71 -0.03 0.05 -0.04 3.23 2.49 3n0fB1 TRP 443 HD1 -1.25 0.03 -0.07 -0.04 7.22 5.89 3n0fB1 TRP 443 HE1 -0.12 -0.08 0.00 -0.04 10.20 9.96 3n0fB1 TRP 443 HE3 -0.17 -0.07 -0.35 -0.04 7.59 6.96 3n0fB1 TRP 443 HZ2 -0.02 -0.02 0.00 -0.04 7.44 7.37 3n0fB1 TRP 443 HZ3 -0.32 -0.06 -0.07 -0.04 7.13 6.65 3n0fB1 TRP 443 HH2 -0.15 0.05 -0.01 -0.04 7.19 7.05 3n0fB1 LYS 444 H -1.00 0.25 -0.56 -0.55 8.42 6.57 3n0fB1 LYS 444 HA -0.50 0.04 0.57 -0.75 4.32 3.68 3n0fB1 LYS 444 HB2 -0.80 0.17 0.17 -0.04 1.87 1.37 3n0fB1 LYS 444 HB3 -0.69 -0.05 -0.01 -0.04 1.79 1.00 3n0fB1 LYS 444 HG2 -1.76 -0.08 -0.00 -0.04 1.46 -0.42 3n0fB1 LYS 444 HG3 -2.25 0.23 0.09 -0.04 1.46 -0.51 3n0fB1 LYS 444 HD2 -0.72 0.02 0.02 -0.04 1.69 0.96 3n0fB1 LYS 444 HD3 -0.77 -0.05 -0.02 -0.04 1.68 0.80 3n0fB1 LYS 444 HE2 -1.07 -0.03 -0.03 -0.04 2.99 1.83 3n0fB1 LYS 444 HE3 -0.84 0.04 -0.00 -0.04 2.99 2.15 3n0fB1 SER 445 H -0.49 0.59 0.02 -0.55 8.46 8.03 3n0fB1 SER 445 HA -0.67 0.03 0.41 -0.75 4.49 3.50 3n0fB1 SER 445 HB2 -0.38 -0.05 0.03 -0.04 3.95 3.51 3n0fB1 SER 445 HB3 -0.40 0.03 0.02 -0.04 3.93 3.54 3n0fB1 SER 446 H -0.30 0.18 -0.86 -0.55 8.46 6.93 3n0fB1 SER 446 HA -0.33 0.08 0.42 -0.75 4.49 3.90 3n0fB1 SER 446 HB2 -1.07 -0.02 0.06 -0.04 3.95 2.88 3n0fB1 SER 446 HB3 -0.34 0.10 0.16 -0.04 3.93 3.82 3n0fB1 SER 447 H -0.24 0.47 -0.30 -0.55 8.46 7.84 3n0fB1 SER 447 HA -0.25 0.02 0.28 -0.75 4.49 3.79 3n0fB1 SER 447 HB2 -0.23 -0.13 0.11 -0.04 3.95 3.67 3n0fB1 SER 447 HB3 -0.12 0.09 -0.21 -0.04 3.93 3.65 3n0fB1 GLY 448 H 0.05 0.11 -0.37 -0.55 8.43 7.68 3n0fB1 GLY 448 HA2 0.23 0.07 0.31 -0.51 4.01 4.11 3n0fB1 GLY 448 HA3 0.36 0.09 0.27 -0.51 4.01 4.23 3n0fB1 PRO 449 HA 0.12 0.06 0.47 -0.51 4.44 4.58 3n0fB1 PRO 449 HB2 0.45 0.04 -0.06 -0.04 2.28 2.68 3n0fB1 PRO 449 HB3 0.35 0.05 -0.04 -0.04 2.02 2.34 3n0fB1 PRO 449 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.05 3n0fB1 PRO 449 HG3 0.11 0.08 0.05 -0.04 2.03 2.22 3n0fB1 PRO 449 HD2 0.05 0.01 0.17 -0.04 3.68 3.88 3n0fB1 PRO 449 HD3 0.25 0.18 0.13 -0.04 3.65 4.17 3n0fB1 LEU 450 H -0.02 0.16 -0.28 -0.55 8.37 7.68 3n0fB1 LEU 450 HA 0.02 0.01 0.33 -0.75 4.35 3.95 3n0fB1 LEU 450 HB2 -0.26 0.03 0.06 -0.04 1.64 1.43 3n0fB1 LEU 450 HB3 -0.26 0.14 0.09 -0.04 1.64 1.57 3n0fB1 LEU 450 HG -0.18 -0.06 -0.03 -0.04 1.64 1.33 3n0fB1 LEU 450 HD13 -1.56 0.03 -0.18 -0.04 0.93 -0.82 3n0fB1 LEU 450 HD23 -0.32 0.01 -0.31 -0.04 0.89 0.22 3n0fB1 GLN 451 H -0.02 0.70 -0.18 -0.55 8.47 8.42 3n0fB1 GLN 451 HA 0.09 -0.02 0.37 -0.75 4.36 4.04 3n0fB1 GLN 451 HB2 0.02 0.19 0.16 -0.04 2.15 2.48 3n0fB1 GLN 451 HB3 0.06 -0.05 -0.03 -0.04 2.02 1.95 3n0fB1 GLN 451 HG2 -0.11 -0.08 0.02 -0.04 2.40 2.19 3n0fB1 GLN 451 HG3 -0.20 0.15 0.02 -0.04 2.39 2.31 3n0fB1 GLN 451 HE21 -1.91 0.00 -0.08 -0.04 6.97 4.95 3n0fB1 GLN 451 HE22 -0.79 0.03 -0.14 -0.04 7.69 6.75 3n0fB1 LEU 452 H 0.07 0.55 -0.11 -0.55 8.37 8.33 3n0fB1 LEU 452 HA 0.07 0.01 0.43 -0.75 4.35 4.12 3n0fB1 LEU 452 HB2 0.04 0.10 0.16 -0.04 1.64 1.90 3n0fB1 LEU 452 HB3 0.05 -0.09 0.02 -0.04 1.64 1.57 3n0fB1 LEU 452 HG -0.01 0.12 0.07 -0.04 1.64 1.77 3n0fB1 LEU 452 HD13 -0.12 0.01 0.04 -0.04 0.93 0.82 3n0fB1 LEU 452 HD23 -0.19 -0.01 -0.03 -0.04 0.89 0.63 3n0fB1 ILE 453 H 0.10 0.63 -0.20 -0.55 8.25 8.23 3n0fB1 ILE 453 HA -0.07 -0.05 0.43 -0.75 4.18 3.74 3n0fB1 ILE 453 HB 0.02 0.20 0.16 -0.04 1.89 2.22 3n0fB1 ILE 453 HG12 -0.13 -0.12 -0.03 -0.04 1.49 1.16 3n0fB1 ILE 453 HG13 -0.00 0.13 -0.00 -0.04 1.21 1.29 3n0fB1 ILE 453 HG23 -0.09 -0.02 -0.18 -0.04 0.93 0.61 3n0fB1 ILE 453 HD13 -0.08 0.01 -0.13 -0.04 0.88 0.65 3n0fB1 PHE 454 H 0.32 0.50 -0.18 -0.55 8.34 8.43 3n0fB1 PHE 454 HA 0.28 -0.01 0.39 -0.75 4.62 4.53 3n0fB1 PHE 454 HB2 0.10 0.18 0.13 -0.04 3.15 3.51 3n0fB1 PHE 454 HB3 0.12 -0.04 -0.10 -0.04 3.06 3.00 3n0fB1 PHE 454 HD2 0.08 0.16 -0.00 -0.04 7.28 7.48 3n0fB1 PHE 454 HE2 0.08 -0.01 -0.00 -0.04 7.38 7.40 3n0fB1 PHE 454 HZ 0.34 -0.02 -0.01 -0.04 7.32 7.59 3n0fB1 ALA 455 H 0.21 0.46 -0.20 -0.55 8.40 8.32 3n0fB1 ALA 455 HA 0.10 0.01 0.39 -0.75 4.34 4.09 3n0fB1 ALA 455 HB3 0.07 0.03 0.06 -0.04 1.41 1.53 3n0fB1 TYR 456 H 0.20 0.73 -0.16 -0.55 8.29 8.51 3n0fB1 TYR 456 HA -0.33 -0.05 0.36 -0.75 4.56 3.78 3n0fB1 TYR 456 HB2 -0.65 0.02 0.13 -0.04 3.06 2.52 3n0fB1 TYR 456 HB3 -0.63 0.31 0.21 -0.04 2.98 2.83 3n0fB1 TYR 456 HD2 -2.11 0.05 -0.08 -0.04 7.15 4.97 3n0fB1 TYR 456 HE2 -0.48 -0.03 -0.05 -0.04 6.85 6.25 3n0fB1 PHE 457 H -0.03 0.40 -0.21 -0.55 8.34 7.95 3n0fB1 PHE 457 HA -0.22 0.03 0.42 -0.75 4.62 4.09 3n0fB1 PHE 457 HB2 -0.01 0.12 0.05 -0.04 3.15 3.27 3n0fB1 PHE 457 HB3 -0.03 -0.03 0.10 -0.04 3.06 3.07 3n0fB1 PHE 457 HD2 -0.09 0.09 -0.00 -0.04 7.28 7.24 3n0fB1 PHE 457 HE2 -0.10 -0.04 -0.07 -0.04 7.38 7.12 3n0fB1 PHE 457 HZ -0.34 -0.06 -0.02 -0.04 7.32 6.86 3n0fB1 ALA 458 H 0.01 0.49 -0.62 -0.55 8.40 7.74 3n0fB1 ALA 458 HA 0.05 0.17 0.87 -0.75 4.34 4.67 3n0fB1 ALA 458 HB3 0.07 -0.05 -0.05 -0.04 1.41 1.34 3n0fB1 VAL 459 H -0.15 0.34 0.02 -0.55 8.24 7.91 3n0fB1 VAL 459 HA -0.11 0.15 0.93 -0.75 4.13 4.35 3n0fB1 VAL 459 HB -0.08 0.01 0.05 -0.04 2.12 2.06 3n0fB1 VAL 459 HG13 -0.28 -0.03 -0.10 -0.04 0.97 0.52 3n0fB1 VAL 459 HG23 -0.35 0.03 -0.10 -0.04 0.95 0.49 3n0fB1 VAL 460 H -0.36 0.51 0.16 -0.55 8.24 8.00 3n0fB1 VAL 460 HA -0.15 0.08 0.78 -0.75 4.13 4.09 3n0fB1 VAL 460 HB -0.33 -0.03 -0.11 -0.04 2.12 1.61 3n0fB1 VAL 460 HG13 -0.48 -0.02 -0.01 -0.04 0.97 0.43 3n0fB1 VAL 460 HG23 -1.04 0.13 -0.10 -0.04 0.95 -0.10 3n0fB1 GLN 461 H -0.08 0.06 0.12 -0.55 8.47 8.02 3n0fB1 GLN 461 HA -0.05 0.21 0.59 -0.75 4.36 4.36 3n0fB1 GLN 461 HB2 -0.03 0.02 0.07 -0.04 2.15 2.18 3n0fB1 GLN 461 HB3 -0.04 -0.07 0.11 -0.04 2.02 1.99 3n0fB1 GLN 461 HG2 -0.03 0.02 -0.08 -0.04 2.40 2.26 3n0fB1 GLN 461 HG3 -0.02 0.04 0.03 -0.04 2.39 2.40 3n0fB1 GLN 461 HE21 -0.04 -0.02 0.00 -0.04 6.97 6.88 3n0fB1 GLN 461 HE22 -0.02 0.03 -0.00 -0.04 7.69 7.65 3n0fB1 ASN 462 H -0.07 0.03 0.04 -0.55 8.53 7.98 3n0fB1 ASN 462 HA -0.04 0.24 0.89 -0.75 4.76 5.10 3n0fB1 ASN 462 HB2 -0.04 -0.07 0.18 -0.04 2.88 2.90 3n0fB1 ASN 462 HB3 -0.04 0.06 0.03 -0.04 2.79 2.80 3n0fB1 ASN 462 HD21 -0.03 0.04 -0.01 -0.04 7.03 6.99 3n0fB1 ASN 462 HD22 -0.03 -0.04 0.04 -0.04 7.74 7.66 3n0fB1 ILE 463 H -0.02 0.26 0.02 -0.55 8.25 7.96 3n0fB1 ILE 463 HA -0.04 0.04 0.47 -0.75 4.18 3.90 3n0fB1 ILE 463 HB 0.19 -0.08 -0.02 -0.04 1.89 1.94 3n0fB1 ILE 463 HG12 0.05 0.08 0.06 -0.04 1.49 1.64 3n0fB1 ILE 463 HG13 0.06 -0.07 -0.25 -0.04 1.21 0.91 3n0fB1 ILE 463 HG23 -0.01 0.04 -0.12 -0.04 0.93 0.81 3n0fB1 ILE 463 HD13 0.21 0.01 -0.09 -0.04 0.88 0.96 3n0fB1 LYS 464 H 0.05 0.13 0.17 -0.55 8.42 8.22 3n0fB1 LYS 464 HA -0.04 0.26 0.95 -0.75 4.32 4.73 3n0fB1 LYS 464 HB2 -0.12 -0.13 0.14 -0.04 1.87 1.72 3n0fB1 LYS 464 HB3 -0.09 -0.03 0.09 -0.04 1.79 1.72 3n0fB1 LYS 464 HG2 -0.05 0.13 -0.18 -0.04 1.46 1.32 3n0fB1 LYS 464 HG3 -0.05 0.09 -0.21 -0.04 1.46 1.25 3n0fB1 LYS 464 HD2 -0.11 -0.03 0.04 -0.04 1.69 1.55 3n0fB1 LYS 464 HD3 -0.08 -0.01 0.02 -0.04 1.68 1.56 3n0fB1 LYS 464 HE2 -0.05 0.03 -0.02 -0.04 2.99 2.91 3n0fB1 LYS 464 HE3 -0.06 0.04 0.03 -0.04 2.99 2.96 3n0fB1 LYS 465 H -0.04 0.28 0.15 -0.55 8.42 8.24 3n0fB1 LYS 465 HA -0.08 0.08 0.35 -0.75 4.32 3.91 3n0fB1 LYS 465 HB2 -0.01 0.08 0.14 -0.04 1.87 2.04 3n0fB1 LYS 465 HB3 -0.03 0.00 0.09 -0.04 1.79 1.81 3n0fB1 LYS 465 HG2 -0.01 -0.00 -0.11 -0.04 1.46 1.30 3n0fB1 LYS 465 HG3 0.03 -0.00 0.06 -0.04 1.46 1.51 3n0fB1 LYS 465 HD2 0.02 0.03 0.02 -0.04 1.69 1.73 3n0fB1 LYS 465 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 3n0fB1 LYS 465 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 3n0fB1 LYS 465 HE3 0.08 0.00 0.00 -0.04 2.99 3.03 3n0fB1 GLU 466 H -0.10 0.11 -0.16 -0.55 8.60 7.91 3n0fB1 GLU 466 HA -0.09 0.11 0.39 -0.75 4.29 3.95 3n0fB1 GLU 466 HB2 -0.09 0.02 0.09 -0.04 2.09 2.07 3n0fB1 GLU 466 HB3 -0.16 0.00 0.03 -0.04 1.99 1.82 3n0fB1 GLU 466 HG2 -0.13 -0.02 -0.10 -0.04 2.34 2.05 3n0fB1 GLU 466 HG3 -0.07 0.02 0.02 -0.04 2.34 2.27 3n0fB1 GLU 467 H -0.23 0.08 -0.24 -0.55 8.60 7.66 3n0fB1 GLU 467 HA -0.63 0.05 0.38 -0.75 4.29 3.34 3n0fB1 GLU 467 HB2 -0.21 0.04 0.21 -0.04 2.09 2.10 3n0fB1 GLU 467 HB3 -0.26 0.01 0.00 -0.04 1.99 1.69 3n0fB1 GLU 467 HG2 -1.01 0.03 -0.05 -0.04 2.34 1.27 3n0fB1 GLU 467 HG3 -0.34 -0.04 0.05 -0.04 2.34 1.97 3n0fB1 ILE 468 H -0.32 0.54 -0.02 -0.55 8.25 7.90 3n0fB1 ILE 468 HA -0.61 0.03 0.41 -0.75 4.18 3.25 3n0fB1 ILE 468 HB -0.89 -0.00 0.01 -0.04 1.89 0.97 3n0fB1 ILE 468 HG12 -0.25 0.09 0.18 -0.04 1.49 1.47 3n0fB1 ILE 468 HG13 -0.35 0.08 0.01 -0.04 1.21 0.92 3n0fB1 ILE 468 HG23 -0.46 0.01 -0.01 -0.04 0.93 0.43 3n0fB1 ILE 468 HD13 -0.29 -0.02 -0.09 -0.04 0.88 0.43 3n0fB1 GLU 469 H -0.18 0.61 -0.20 -0.55 8.60 8.29 3n0fB1 GLU 469 HA -0.03 0.02 0.41 -0.75 4.29 3.93 3n0fB1 GLU 469 HB2 -0.06 0.27 0.19 -0.04 2.09 2.45 3n0fB1 GLU 469 HB3 -0.04 0.01 -0.01 -0.04 1.99 1.90 3n0fB1 GLU 469 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 3n0fB1 GLU 469 HG3 0.05 -0.02 0.07 -0.04 2.34 2.39 3n0fB1 ASN 470 H -0.09 0.41 -0.38 -0.55 8.53 7.92 3n0fB1 ASN 470 HA 0.04 0.10 0.54 -0.75 4.76 4.69 3n0fB1 ASN 470 HB2 0.03 0.20 0.19 -0.04 2.88 3.27 3n0fB1 ASN 470 HB3 0.33 -0.15 -0.01 -0.04 2.79 2.92 3n0fB1 ASN 470 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.89 3n0fB1 ASN 470 HD22 -0.10 0.44 0.03 -0.04 7.74 8.07 3n0fB1 LEU 471 H -0.12 0.41 -0.06 -0.55 8.37 8.05 3n0fB1 LEU 471 HA -0.07 -0.05 0.52 -0.75 4.35 4.00 3n0fB1 LEU 471 HB2 -0.31 0.13 0.19 -0.04 1.64 1.60 3n0fB1 LEU 471 HB3 -0.22 0.00 0.03 -0.04 1.64 1.40 3n0fB1 LEU 471 HG -0.26 0.19 0.02 -0.04 1.64 1.55 3n0fB1 LEU 471 HD13 -0.97 -0.01 -0.02 -0.04 0.93 -0.11 3n0fB1 LEU 471 HD23 -0.31 -0.02 -0.06 -0.04 0.89 0.46 3n0fB1 GLN 472 H -0.16 0.54 -0.11 -0.55 8.47 8.19 3n0fB1 GLN 472 HA -0.30 0.03 0.34 -0.75 4.36 3.68 3n0fB1 GLN 472 HB2 0.02 -0.02 0.11 -0.04 2.15 2.21 3n0fB1 GLN 472 HB3 -0.04 0.14 0.09 -0.04 2.02 2.17 3n0fB1 GLN 472 HG2 -0.04 0.02 -0.13 -0.04 2.40 2.20 3n0fB1 GLN 472 HG3 -0.08 -0.02 0.06 -0.04 2.39 2.31 3n0fB1 GLN 472 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.86 3n0fB1 GLN 472 HE22 0.01 0.02 -0.04 -0.04 7.69 7.65 3n0fB1 LYS 473 H -0.10 0.15 -0.66 -0.55 8.42 7.26 3n0fB1 LYS 473 HA -0.04 0.11 0.57 -0.75 4.32 4.22 3n0fB1 LYS 473 HB2 0.01 0.01 0.06 -0.04 1.87 1.92 3n0fB1 LYS 473 HB3 0.03 -0.05 0.12 -0.04 1.79 1.85 3n0fB1 LYS 473 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.39 3n0fB1 LYS 473 HG3 -0.02 0.17 0.03 -0.04 1.46 1.60 3n0fB1 LYS 473 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.59 3n0fB1 LYS 473 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 3n0fB1 LYS 473 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3n0fB1 LYS 473 HE3 0.00 0.04 -0.02 -0.04 2.99 2.96 3n0fB1 TYR 474 H -0.35 0.54 -0.59 -0.55 8.29 7.33 3n0fB1 TYR 474 HA 0.09 0.04 0.35 -0.75 4.56 4.28 3n0fB1 TYR 474 HB2 0.25 0.14 -0.08 -0.04 3.06 3.33 3n0fB1 TYR 474 HB3 0.38 -0.10 0.13 -0.04 2.98 3.34 3n0fB1 TYR 474 HD2 0.13 -0.03 -0.11 -0.04 7.15 7.10 3n0fB1 TYR 474 HE2 -0.02 -0.07 -0.06 -0.04 6.85 6.66 3n0fB1 HIS 475 H 0.14 0.39 0.10 -0.55 8.41 8.49 3n0fB1 HIS 475 HA 0.03 0.08 0.34 -0.75 4.63 4.34 3n0fB1 HIS 475 HB2 0.08 0.20 -0.05 -0.04 3.26 3.46 3n0fB1 HIS 475 HB3 0.01 -0.12 -0.03 -0.04 3.20 3.02 3n0fB1 HIS 475 HD2 0.11 0.05 0.02 -0.04 6.97 7.11 3n0fB1 HIS 475 HE1 0.07 0.11 0.04 -0.04 7.75 7.93 3n0fB1 ASP 476 H -0.28 0.19 0.19 -0.55 8.40 7.95 3n0fB1 ASP 476 HA -0.16 0.07 0.41 -0.75 4.63 4.20 3n0fB1 ASP 476 HB2 -0.04 0.00 0.12 -0.04 2.71 2.76 3n0fB1 ASP 476 HB3 -0.08 0.04 0.05 -0.04 2.70 2.67 3n0fB1 ILE 477 H 0.49 0.01 -0.50 -0.55 8.25 7.70 3n0fB1 ILE 477 HA -0.11 0.13 0.34 -0.75 4.18 3.78 3n0fB1 ILE 477 HB -0.24 -0.05 0.03 -0.04 1.89 1.59 3n0fB1 ILE 477 HG12 -0.39 0.05 -0.07 -0.04 1.49 1.04 3n0fB1 ILE 477 HG13 -0.21 0.07 0.05 -0.04 1.21 1.07 3n0fB1 ILE 477 HG23 -0.58 -0.01 -0.17 -0.04 0.93 0.13 3n0fB1 ILE 477 HD13 -0.39 -0.02 -0.14 -0.04 0.88 0.29 3n0fB1 ILE 478 H -0.07 0.39 -0.22 -0.55 8.25 7.81 3n0fB1 ILE 478 HA -0.17 0.26 0.97 -0.75 4.18 4.49 3n0fB1 ILE 478 HB 0.01 -0.01 0.04 -0.04 1.89 1.88 3n0fB1 ILE 478 HG12 0.02 -0.01 0.01 -0.04 1.49 1.46 3n0fB1 ILE 478 HG13 0.11 0.09 -0.23 -0.04 1.21 1.14 3n0fB1 ILE 478 HG23 -0.09 -0.02 -0.16 -0.04 0.93 0.63 3n0fB1 ILE 478 HD13 0.09 0.00 0.02 -0.04 0.88 0.95 3n0fB1 SER 479 H -0.17 0.37 -0.06 -0.55 8.46 8.05 3n0fB1 SER 479 HA -0.47 0.08 0.47 -0.75 4.49 3.82 3n0fB1 SER 479 HB2 -1.51 -0.03 0.00 -0.04 3.95 2.37 3n0fB1 SER 479 HB3 -0.36 0.17 0.00 -0.04 3.93 3.71 3n0fB1 ARG 480 H -0.43 0.42 -0.03 -0.55 8.46 7.87 3n0fB1 ARG 480 HA -0.78 -0.01 0.35 -0.75 4.34 3.14 3n0fB1 ARG 480 HB2 -0.28 0.32 0.16 -0.04 1.90 2.05 3n0fB1 ARG 480 HB3 -0.30 0.02 -0.04 -0.04 1.80 1.43 3n0fB1 ARG 480 HG2 -0.17 0.00 0.00 -0.04 1.67 1.46 3n0fB1 ARG 480 HG3 -0.22 -0.05 0.08 -0.04 1.67 1.44 3n0fB1 ARG 480 HD2 -0.43 -0.07 0.05 -0.04 3.22 2.73 3n0fB1 ARG 480 HD3 -0.23 0.08 0.16 -0.04 3.22 3.18 3n0fB1 PRO 481 HA -0.27 0.03 0.43 -0.51 4.44 4.11 3n0fB1 PRO 481 HB2 -0.17 0.02 -0.05 -0.04 2.28 2.03 3n0fB1 PRO 481 HB3 -0.29 0.05 0.00 -0.04 2.02 1.73 3n0fB1 PRO 481 HG2 -0.16 0.15 -0.08 -0.04 2.03 1.90 3n0fB1 PRO 481 HG3 -0.24 0.11 0.01 -0.04 2.03 1.88 3n0fB1 PRO 481 HD2 -0.27 -0.10 -0.62 -0.04 3.68 2.66 3n0fB1 PRO 481 HD3 -0.28 0.14 -0.03 -0.04 3.65 3.45 3n0fB1 SER 482 H -0.16 0.36 -0.63 -0.55 8.46 7.49 3n0fB1 SER 482 HA 0.26 -0.01 0.49 -0.75 4.49 4.48 3n0fB1 SER 482 HB2 0.05 0.13 0.15 -0.04 3.95 4.25 3n0fB1 SER 482 HB3 0.27 0.04 0.18 -0.04 3.93 4.37 3n0fB1 HIS 483 H -0.13 0.55 -0.12 -0.55 8.41 8.16 3n0fB1 HIS 483 HA -0.03 -0.03 0.48 -0.75 4.63 4.29 3n0fB1 HIS 483 HB2 -0.08 0.22 0.22 -0.04 3.26 3.58 3n0fB1 HIS 483 HB3 0.23 -0.08 -0.02 -0.04 3.20 3.28 3n0fB1 HIS 483 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.89 3n0fB1 HIS 483 HE1 -1.80 0.01 -0.08 -0.04 7.75 5.84 3n0fB1 ILE 484 H 0.04 0.44 -0.09 -0.55 8.25 8.10 3n0fB1 ILE 484 HA 0.14 -0.01 0.44 -0.75 4.18 3.99 3n0fB1 ILE 484 HB -0.09 0.12 0.16 -0.04 1.89 2.04 3n0fB1 ILE 484 HG12 0.05 -0.04 0.04 -0.04 1.49 1.50 3n0fB1 ILE 484 HG13 -0.10 0.05 0.04 -0.04 1.21 1.16 3n0fB1 ILE 484 HG23 0.05 0.01 -0.07 -0.04 0.93 0.88 3n0fB1 ILE 484 HD13 -0.67 -0.01 -0.08 -0.04 0.88 0.09 3n0fB1 PHE 485 H 0.23 0.52 -0.20 -0.55 8.34 8.33 3n0fB1 PHE 485 HA 0.16 0.04 0.41 -0.75 4.62 4.48 3n0fB1 PHE 485 HB2 0.13 0.11 0.10 -0.04 3.15 3.45 3n0fB1 PHE 485 HB3 0.10 0.05 0.25 -0.04 3.06 3.42 3n0fB1 PHE 485 HD2 0.24 -0.08 0.04 -0.04 7.28 7.44 3n0fB1 PHE 485 HE2 0.20 -0.01 -0.11 -0.04 7.38 7.42 3n0fB1 PHE 485 HZ -0.19 0.01 -0.03 -0.04 7.32 7.07 3n0fB1 ARG 486 H 0.08 0.62 -0.05 -0.55 8.46 8.57 3n0fB1 ARG 486 HA -0.24 0.02 0.40 -0.75 4.34 3.77 3n0fB1 ARG 486 HB2 -0.18 0.06 0.04 -0.04 1.90 1.78 3n0fB1 ARG 486 HB3 -0.02 0.11 0.14 -0.04 1.80 1.99 3n0fB1 ARG 486 HG2 -0.19 -0.09 -0.27 -0.04 1.67 1.07 3n0fB1 ARG 486 HG3 0.11 -0.05 -0.31 -0.04 1.67 1.37 3n0fB1 ARG 486 HD2 0.01 -0.12 -0.07 -0.04 3.22 3.00 3n0fB1 ARG 486 HD3 -0.07 -0.07 0.08 -0.04 3.22 3.12 3n0fB1 LEU 487 H 0.19 0.65 -0.15 -0.55 8.37 8.51 3n0fB1 LEU 487 HA 0.17 -0.13 0.39 -0.75 4.35 4.03 3n0fB1 LEU 487 HB2 0.18 0.13 0.11 -0.04 1.64 2.02 3n0fB1 LEU 487 HB3 0.14 -0.07 -0.04 -0.04 1.64 1.63 3n0fB1 LEU 487 HG 0.54 0.11 0.07 -0.04 1.64 2.31 3n0fB1 LEU 487 HD13 0.12 -0.00 -0.14 -0.04 0.93 0.87 3n0fB1 LEU 487 HD23 0.18 -0.05 -0.04 -0.04 0.89 0.94 3n0fB1 CYS 488 H 0.10 0.77 -0.12 -0.55 8.50 8.71 3n0fB1 CYS 488 HA 0.09 -0.01 0.43 -0.75 4.58 4.34 3n0fB1 CYS 488 HB2 0.17 0.10 0.13 -0.04 2.97 3.33 3n0fB1 CYS 488 HB3 0.21 0.08 -0.04 -0.04 2.97 3.17 3n0fB1 ASN 489 H -0.16 0.50 -0.15 -0.55 8.53 8.18 3n0fB1 ASN 489 HA -0.89 0.05 0.42 -0.75 4.76 3.58 3n0fB1 ASN 489 HB2 -0.80 0.08 0.13 -0.04 2.88 2.24 3n0fB1 ASN 489 HB3 -0.29 0.08 0.19 -0.04 2.79 2.73 3n0fB1 ASN 489 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 3n0fB1 ASN 489 HD22 -0.18 0.03 -0.01 -0.04 7.74 7.54 3n0fB1 ASP 490 H -0.04 0.66 0.00 -0.55 8.40 8.48 3n0fB1 ASP 490 HA 0.02 0.05 0.36 -0.75 4.63 4.30 3n0fB1 ASP 490 HB2 0.10 0.17 0.13 -0.04 2.71 3.07 3n0fB1 ASP 490 HB3 0.11 -0.29 0.10 -0.04 2.70 2.57 3n0fB1 LEU 491 H 0.03 0.51 -0.52 -0.55 8.37 7.85 3n0fB1 LEU 491 HA 0.06 -0.09 0.55 -0.75 4.35 4.12 3n0fB1 LEU 491 HB2 0.08 0.27 0.18 -0.04 1.64 2.13 3n0fB1 LEU 491 HB3 0.08 -0.03 -0.01 -0.04 1.64 1.64 3n0fB1 LEU 491 HG 0.07 0.03 0.02 -0.04 1.64 1.71 3n0fB1 LEU 491 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.89 3n0fB1 LEU 491 HD23 0.04 -0.04 0.03 -0.04 0.89 0.88 3n0fB1 ALA 492 H 0.05 0.56 -0.07 -0.55 8.40 8.40 3n0fB1 ALA 492 HA 0.09 0.03 0.37 -0.75 4.34 4.07 3n0fB1 ALA 492 HB3 0.14 0.06 0.09 -0.04 1.41 1.65 3n0fB1 SER 493 H 0.05 0.18 -0.63 -0.55 8.46 7.51 3n0fB1 SER 493 HA 0.06 0.18 0.92 -0.75 4.49 4.89 3n0fB1 SER 493 HB2 0.05 -0.08 0.08 -0.04 3.95 3.96 3n0fB1 SER 493 HB3 0.06 0.07 -0.13 -0.04 3.93 3.89 3n0fB1 ALA 494 H 0.05 0.31 -0.11 -0.55 8.40 8.10 3n0fB1 ALA 494 HA 0.05 -0.02 0.36 -0.75 4.34 3.98 3n0fB1 ALA 494 HB3 0.05 0.04 0.15 -0.04 1.41 1.61 3n0fB1 SER 495 H 0.04 0.22 -0.08 -0.55 8.46 8.10 3n0fB1 SER 495 HA 0.03 0.00 0.32 -0.75 4.49 4.09 3n0fB1 SER 495 HB2 0.04 0.03 0.07 -0.04 3.95 4.05 3n0fB1 SER 495 HB3 0.03 0.04 -0.04 -0.04 3.93 3.93 3n0fB1 ALA 496 H 0.04 0.13 -0.21 -0.55 8.40 7.81 3n0fB1 ALA 496 HA 0.03 0.03 0.32 -0.75 4.34 3.96 3n0fB1 ALA 496 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 3n0fB1 GLU 497 H 0.04 0.51 -0.11 -0.55 8.60 8.50 3n0fB1 GLU 497 HA 0.03 0.01 0.35 -0.75 4.29 3.93 3n0fB1 GLU 497 HB2 0.04 0.10 0.05 -0.04 2.09 2.25 3n0fB1 GLU 497 HB3 0.04 -0.07 -0.14 -0.04 1.99 1.78 3n0fB1 GLU 497 HG2 0.04 -0.03 -0.00 -0.04 2.34 2.31 3n0fB1 GLU 497 HG3 0.05 0.06 0.04 -0.04 2.34 2.45 3n0fB1 ILE 498 H 0.03 0.61 -0.16 -0.55 8.25 8.18 3n0fB1 ILE 498 HA 0.02 0.20 0.42 -0.75 4.18 4.06 3n0fB1 ILE 498 HB 0.02 0.11 0.15 -0.04 1.89 2.14 3n0fB1 ILE 498 HG12 0.02 -0.03 0.01 -0.04 1.49 1.46 3n0fB1 ILE 498 HG13 0.03 0.24 0.06 -0.04 1.21 1.50 3n0fB1 ILE 498 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.74 3n0fB1 ILE 498 HD13 0.03 -0.07 -0.15 -0.04 0.88 0.64 3n0fB1 ALA 499 H 0.02 0.60 -0.02 -0.55 8.40 8.46 3n0fB1 ALA 499 HA 0.01 0.01 0.48 -0.75 4.34 4.09 3n0fB1 ALA 499 HB3 0.02 -0.01 0.13 -0.04 1.41 1.51 3n0fB1 ARG 500 H 0.02 0.28 -1.16 -0.55 8.46 7.05 3n0fB1 ARG 500 HA 0.02 0.13 0.85 -0.75 4.34 4.58 3n0fB1 ARG 500 HB2 0.02 0.16 -0.04 -0.04 1.90 2.01 3n0fB1 ARG 500 HB3 0.03 0.03 0.12 -0.04 1.80 1.93 3n0fB1 ARG 500 HG2 0.02 -0.06 0.14 -0.04 1.67 1.73 3n0fB1 ARG 500 HG3 0.02 -0.00 0.14 -0.04 1.67 1.79 3n0fB1 ARG 500 HD2 0.02 -0.04 0.01 -0.04 3.22 3.18 3n0fB1 ARG 500 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 3n0fB1 GLY 501 H 0.01 0.44 -0.09 -0.55 8.43 8.24 3n0fB1 GLY 501 HA2 0.01 -0.01 0.39 -0.51 4.01 3.88 3n0fB1 GLY 501 HA3 0.01 0.06 0.55 -0.51 4.01 4.11 3n0fB1 GLU 502 H 0.02 0.21 -0.63 -0.55 8.60 7.66 3n0fB1 GLU 502 HA 0.02 -0.03 0.36 -0.75 4.29 3.89 3n0fB1 GLU 502 HB2 0.03 0.05 0.02 -0.04 2.09 2.15 3n0fB1 GLU 502 HB3 0.04 -0.13 -0.00 -0.04 1.99 1.86 3n0fB1 GLU 502 HG2 0.04 -0.00 0.06 -0.04 2.34 2.39 3n0fB1 GLU 502 HG3 0.03 0.17 0.05 -0.04 2.34 2.55 3n0fB1 THR 503 H 0.01 0.12 0.14 -0.55 8.28 8.00 3n0fB1 THR 503 HA -0.02 0.17 0.89 -0.75 4.39 4.67 3n0fB1 THR 503 HB -0.07 -0.08 0.15 -0.04 4.32 4.27 3n0fB1 THR 503 HG23 -0.02 0.10 -0.11 -0.04 1.22 1.15 3n0fB1 ALA 504 H 0.03 0.15 -0.11 -0.55 8.40 7.93 3n0fB1 ALA 504 HA -0.03 0.17 0.65 -0.75 4.34 4.37 3n0fB1 ALA 504 HB3 0.17 0.03 0.11 -0.04 1.41 1.67 3n0fB1 ASN 505 H -0.10 0.43 -0.43 -0.55 8.53 7.89 3n0fB1 ASN 505 HA 0.17 0.20 0.68 -0.75 4.76 5.06 3n0fB1 ASN 505 HB2 0.07 0.17 -0.32 -0.04 2.88 2.75 3n0fB1 ASN 505 HB3 0.04 -0.08 -0.08 -0.04 2.79 2.63 3n0fB1 ASN 505 HD21 0.06 0.51 0.12 -0.04 7.03 7.68 3n0fB1 ASN 505 HD22 0.07 0.09 -0.11 -0.04 7.74 7.74 3n0fB1 SER 506 H 0.24 0.26 0.08 -0.55 8.46 8.50 3n0fB1 SER 506 HA 0.41 0.08 0.34 -0.75 4.49 4.56 3n0fB1 SER 506 HB2 0.26 0.03 0.05 -0.04 3.95 4.25 3n0fB1 SER 506 HB3 0.45 0.03 -0.03 -0.04 3.93 4.34 3n0fB1 VAL 507 H 0.14 0.12 -0.24 -0.55 8.24 7.71 3n0fB1 VAL 507 HA 0.09 0.12 0.38 -0.75 4.13 3.96 3n0fB1 VAL 507 HB 0.07 -0.00 -0.01 -0.04 2.12 2.13 3n0fB1 VAL 507 HG13 0.04 0.00 -0.20 -0.04 0.97 0.77 3n0fB1 VAL 507 HG23 0.05 0.02 -0.08 -0.04 0.95 0.90 3n0fB1 SER 508 H 0.07 0.06 -0.27 -0.55 8.46 7.78 3n0fB1 SER 508 HA 0.03 0.07 0.42 -0.75 4.49 4.26 3n0fB1 SER 508 HB2 0.02 -0.01 0.04 -0.04 3.95 3.96 3n0fB1 SER 508 HB3 -0.01 0.00 0.05 -0.04 3.93 3.93 3n0fB1 CYS 509 H -0.00 0.69 -0.02 -0.55 8.50 8.62 3n0fB1 CYS 509 HA -0.09 0.11 0.39 -0.75 4.58 4.24 3n0fB1 CYS 509 HB2 -0.49 0.10 0.07 -0.04 2.97 2.61 3n0fB1 CYS 509 HB3 -0.02 0.01 0.08 -0.04 2.97 2.99 3n0fB1 TYR 510 H 0.29 0.42 -0.39 -0.55 8.29 8.06 3n0fB1 TYR 510 HA -0.12 -0.06 0.39 -0.75 4.56 4.02 3n0fB1 TYR 510 HB2 -0.12 0.25 0.20 -0.04 3.06 3.35 3n0fB1 TYR 510 HB3 -0.11 0.11 0.09 -0.04 2.98 3.03 3n0fB1 TYR 510 HD2 -1.42 -0.01 -0.06 -0.04 7.15 5.62 3n0fB1 TYR 510 HE2 -0.46 -0.00 -0.04 -0.04 6.85 6.30 3n0fB1 MET 511 H 0.08 0.40 -0.31 -0.55 8.47 8.09 3n0fB1 MET 511 HA -0.00 -0.05 0.41 -0.75 4.52 4.13 3n0fB1 MET 511 HB2 0.01 0.23 0.21 -0.04 2.15 2.56 3n0fB1 MET 511 HB3 0.00 0.04 0.01 -0.04 2.03 2.04 3n0fB1 MET 511 HG2 0.04 0.07 -0.16 -0.04 2.63 2.54 3n0fB1 MET 511 HG3 0.06 0.30 0.13 -0.04 2.56 3.01 3n0fB1 MET 511 HE3 0.01 -0.00 -0.10 -0.04 2.10 1.97 3n0fB1 ARG 512 H -0.03 0.45 -0.10 -0.55 8.46 8.23 3n0fB1 ARG 512 HA -0.05 0.02 0.44 -0.75 4.34 4.01 3n0fB1 ARG 512 HB2 -0.05 0.00 0.12 -0.04 1.90 1.93 3n0fB1 ARG 512 HB3 -0.06 0.12 0.14 -0.04 1.80 1.95 3n0fB1 ARG 512 HG2 -0.06 -0.01 -0.09 -0.04 1.67 1.46 3n0fB1 ARG 512 HG3 -0.05 -0.04 0.09 -0.04 1.67 1.63 3n0fB1 ARG 512 HD2 -0.07 -0.01 0.02 -0.04 3.22 3.11 3n0fB1 ARG 512 HD3 -0.08 0.01 0.02 -0.04 3.22 3.14 3n0fB1 THR 513 H -0.11 0.34 -0.34 -0.55 8.28 7.62 3n0fB1 THR 513 HA -0.09 0.12 0.67 -0.75 4.39 4.33 3n0fB1 THR 513 HB -0.30 0.07 0.13 -0.04 4.32 4.17 3n0fB1 THR 513 HG23 -0.06 -0.06 0.11 -0.04 1.22 1.17 3n0fB1 LYS 514 H -0.23 0.44 -0.03 -0.55 8.42 8.05 3n0fB1 LYS 514 HA -0.16 0.18 0.91 -0.75 4.32 4.50 3n0fB1 LYS 514 HB2 -0.29 0.07 0.08 -0.04 1.87 1.69 3n0fB1 LYS 514 HB3 -0.15 -0.05 0.12 -0.04 1.79 1.67 3n0fB1 LYS 514 HG2 -0.69 -0.05 -0.14 -0.04 1.46 0.54 3n0fB1 LYS 514 HG3 -0.66 -0.05 -0.02 -0.04 1.46 0.69 3n0fB1 LYS 514 HD2 -0.14 -0.02 0.02 -0.04 1.69 1.51 3n0fB1 LYS 514 HD3 -0.18 0.12 0.01 -0.04 1.68 1.59 3n0fB1 LYS 514 HE2 -0.25 -0.04 -0.04 -0.04 2.99 2.62 3n0fB1 LYS 514 HE3 -0.19 -0.03 -0.02 -0.04 2.99 2.71 3n0fB1 GLY 515 H -0.09 0.26 -0.20 -0.55 8.43 7.87 3n0fB1 GLY 515 HA2 -0.04 0.05 0.33 -0.51 4.01 3.84 3n0fB1 GLY 515 HA3 -0.04 -0.03 0.34 -0.51 4.01 3.76 3n0fB1 ILE 516 H -0.04 0.14 -0.23 -0.55 8.25 7.56 3n0fB1 ILE 516 HA -0.01 0.19 0.97 -0.75 4.18 4.58 3n0fB1 ILE 516 HB 0.01 -0.19 0.08 -0.04 1.89 1.75 3n0fB1 ILE 516 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.33 3n0fB1 ILE 516 HG13 0.04 0.08 -0.23 -0.04 1.21 1.06 3n0fB1 ILE 516 HG23 -0.02 0.13 -0.11 -0.04 0.93 0.89 3n0fB1 ILE 516 HD13 0.12 -0.05 -0.24 -0.04 0.88 0.68 3n0fB1 SER 517 H 0.01 0.07 0.13 -0.55 8.46 8.12 3n0fB1 SER 517 HA 0.01 0.22 0.42 -0.75 4.49 4.39 3n0fB1 SER 517 HB2 0.01 -0.09 0.21 -0.04 3.95 4.04 3n0fB1 SER 517 HB3 0.01 0.15 0.14 -0.04 3.93 4.18 3n0fB1 GLU 518 H 0.01 0.19 0.17 -0.55 8.60 8.43 3n0fB1 GLU 518 HA 0.03 0.18 0.47 -0.75 4.29 4.21 3n0fB1 GLU 518 HB2 0.02 0.10 0.11 -0.04 2.09 2.27 3n0fB1 GLU 518 HB3 0.02 -0.02 0.11 -0.04 1.99 2.05 3n0fB1 GLU 518 HG2 0.02 -0.04 -0.15 -0.04 2.34 2.14 3n0fB1 GLU 518 HG3 0.03 0.03 -0.05 -0.04 2.34 2.31 3n0fB1 GLU 519 H 0.01 0.11 0.01 -0.55 8.60 8.19 3n0fB1 GLU 519 HA 0.01 0.12 0.36 -0.75 4.29 4.04 3n0fB1 GLU 519 HB2 0.01 -0.05 0.05 -0.04 2.09 2.07 3n0fB1 GLU 519 HB3 0.01 0.08 0.01 -0.04 1.99 2.05 3n0fB1 GLU 519 HG2 0.01 0.08 0.03 -0.04 2.34 2.42 3n0fB1 GLU 519 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 3n0fB1 LEU 520 H 0.02 0.00 -0.40 -0.55 8.37 7.44 3n0fB1 LEU 520 HA 0.01 0.09 0.36 -0.75 4.35 4.06 3n0fB1 LEU 520 HB2 0.02 -0.11 0.04 -0.04 1.64 1.54 3n0fB1 LEU 520 HB3 0.03 0.10 -0.12 -0.04 1.64 1.62 3n0fB1 LEU 520 HG 0.01 0.01 0.04 -0.04 1.64 1.66 3n0fB1 LEU 520 HD13 0.01 0.02 -0.00 -0.04 0.93 0.92 3n0fB1 LEU 520 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 3n0fB1 ALA 521 H 0.04 0.46 -0.28 -0.55 8.40 8.07 3n0fB1 ALA 521 HA 0.07 0.02 0.38 -0.75 4.34 4.05 3n0fB1 ALA 521 HB3 0.09 0.03 0.07 -0.04 1.41 1.56 3n0fB1 THR 522 H 0.00 0.69 -0.14 -0.55 8.28 8.28 3n0fB1 THR 522 HA -0.02 -0.01 0.40 -0.75 4.39 4.00 3n0fB1 THR 522 HB 0.01 0.10 0.13 -0.04 4.32 4.52 3n0fB1 THR 522 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.14 3n0fB1 GLU 523 H -0.01 0.47 -0.20 -0.55 8.60 8.31 3n0fB1 GLU 523 HA -0.01 0.04 0.40 -0.75 4.29 3.97 3n0fB1 GLU 523 HB2 -0.01 0.14 0.13 -0.04 2.09 2.31 3n0fB1 GLU 523 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 3n0fB1 GLU 523 HG2 0.01 -0.01 0.02 -0.04 2.34 2.31 3n0fB1 GLU 523 HG3 0.01 0.07 0.06 -0.04 2.34 2.43 3n0fB1 SER 524 H -0.09 0.40 -0.29 -0.55 8.46 7.94 3n0fB1 SER 524 HA -0.11 0.00 0.41 -0.75 4.49 4.04 3n0fB1 SER 524 HB2 -0.45 0.18 0.22 -0.04 3.95 3.85 3n0fB1 SER 524 HB3 -0.65 -0.06 -0.01 -0.04 3.93 3.16 3n0fB1 VAL 525 H -0.26 0.63 -0.04 -0.55 8.24 8.02 3n0fB1 VAL 525 HA -0.22 -0.03 0.33 -0.75 4.13 3.46 3n0fB1 VAL 525 HB -0.05 0.17 0.14 -0.04 2.12 2.33 3n0fB1 VAL 525 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 3n0fB1 VAL 525 HG23 -0.16 0.02 -0.03 -0.04 0.95 0.74 3n0fB1 MET 526 H -0.03 0.53 -0.24 -0.55 8.47 8.18 3n0fB1 MET 526 HA 0.07 0.03 0.40 -0.75 4.52 4.26 3n0fB1 MET 526 HB2 0.01 0.14 0.15 -0.04 2.15 2.41 3n0fB1 MET 526 HB3 0.05 -0.04 0.02 -0.04 2.03 2.03 3n0fB1 MET 526 HG2 0.02 0.41 0.10 -0.04 2.63 3.12 3n0fB1 MET 526 HG3 0.03 -0.06 -0.03 -0.04 2.56 2.46 3n0fB1 MET 526 HE3 0.08 0.01 -0.01 -0.04 2.10 2.14 3n0fB1 ASN 527 H -0.03 0.62 -0.12 -0.55 8.53 8.45 3n0fB1 ASN 527 HA 0.03 0.01 0.49 -0.75 4.76 4.52 3n0fB1 ASN 527 HB2 -0.03 0.12 0.15 -0.04 2.88 3.08 3n0fB1 ASN 527 HB3 -0.00 -0.09 0.04 -0.04 2.79 2.69 3n0fB1 ASN 527 HD21 -0.01 -0.08 -0.09 -0.04 7.03 6.81 3n0fB1 ASN 527 HD22 -0.02 -0.05 -0.05 -0.04 7.74 7.57 3n0fB1 LEU 528 H -0.05 0.59 -0.16 -0.55 8.37 8.20 3n0fB1 LEU 528 HA 0.00 -0.02 0.42 -0.75 4.35 4.00 3n0fB1 LEU 528 HB2 -0.13 -0.02 0.05 -0.04 1.64 1.50 3n0fB1 LEU 528 HB3 -0.08 0.19 0.14 -0.04 1.64 1.85 3n0fB1 LEU 528 HG -0.01 0.01 -0.18 -0.04 1.64 1.42 3n0fB1 LEU 528 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 3n0fB1 LEU 528 HD23 -0.30 -0.02 -0.05 -0.04 0.89 0.48 3n0fB1 ILE 529 H 0.08 0.51 -0.24 -0.55 8.25 8.04 3n0fB1 ILE 529 HA 0.18 0.00 0.49 -0.75 4.18 4.10 3n0fB1 ILE 529 HB 0.20 0.16 0.20 -0.04 1.89 2.41 3n0fB1 ILE 529 HG12 0.18 -0.07 -0.01 -0.04 1.49 1.55 3n0fB1 ILE 529 HG13 0.12 0.21 0.00 -0.04 1.21 1.50 3n0fB1 ILE 529 HG23 0.51 -0.01 -0.13 -0.04 0.93 1.26 3n0fB1 ILE 529 HD13 0.19 -0.01 -0.11 -0.04 0.88 0.91 3n0fB1 ASP 530 H 0.15 0.60 0.01 -0.55 8.40 8.61 3n0fB1 ASP 530 HA 0.27 0.05 0.38 -0.75 4.63 4.58 3n0fB1 ASP 530 HB2 0.07 0.07 0.13 -0.04 2.71 2.93 3n0fB1 ASP 530 HB3 0.05 -0.05 0.02 -0.04 2.70 2.68 3n0fB1 GLU 531 H 0.10 0.45 -0.45 -0.55 8.60 8.15 3n0fB1 GLU 531 HA 0.08 0.01 0.48 -0.75 4.29 4.10 3n0fB1 GLU 531 HB2 0.05 0.12 0.13 -0.04 2.09 2.36 3n0fB1 GLU 531 HB3 0.05 -0.09 -0.00 -0.04 1.99 1.91 3n0fB1 GLU 531 HG2 0.04 0.25 0.03 -0.04 2.34 2.61 3n0fB1 GLU 531 HG3 0.03 -0.06 -0.02 -0.04 2.34 2.25 3n0fB1 THR 532 H 0.11 0.50 -0.15 -0.55 8.28 8.19 3n0fB1 THR 532 HA 0.01 -0.02 0.50 -0.75 4.39 4.12 3n0fB1 THR 532 HB 0.00 0.15 0.16 -0.04 4.32 4.59 3n0fB1 THR 532 HG23 -0.17 -0.00 -0.03 -0.04 1.22 0.97 3n0fB1 TRP 533 H 0.31 0.53 -0.19 -0.55 7.97 8.07 3n0fB1 TRP 533 HA 0.06 -0.00 0.42 -0.75 4.62 4.35 3n0fB1 TRP 533 HB2 0.09 0.08 0.13 -0.04 3.23 3.49 3n0fB1 TRP 533 HB3 0.12 0.09 -0.01 -0.04 3.23 3.38 3n0fB1 TRP 533 HD1 0.16 0.06 -0.14 -0.04 7.22 7.27 3n0fB1 TRP 533 HE1 0.68 0.01 -0.06 -0.04 10.20 10.79 3n0fB1 TRP 533 HE3 0.14 -0.01 0.02 -0.04 7.59 7.69 3n0fB1 TRP 533 HZ2 0.17 0.05 -0.17 -0.04 7.44 7.45 3n0fB1 TRP 533 HZ3 -0.29 0.02 -0.03 -0.04 7.13 6.79 3n0fB1 TRP 533 HH2 -0.17 0.06 -0.02 -0.04 7.19 7.03 3n0fB1 LYS 534 H 0.19 0.30 -0.42 -0.55 8.42 7.94 3n0fB1 LYS 534 HA 0.15 0.36 0.50 -0.75 4.32 4.58 3n0fB1 LYS 534 HB2 0.08 0.13 0.11 -0.04 1.87 2.15 3n0fB1 LYS 534 HB3 0.07 -0.29 -0.09 -0.04 1.79 1.44 3n0fB1 LYS 534 HG2 0.06 0.09 -0.36 -0.04 1.46 1.21 3n0fB1 LYS 534 HG3 0.11 0.19 -0.02 -0.04 1.46 1.70 3n0fB1 LYS 534 HD2 0.06 0.02 -0.07 -0.04 1.69 1.65 3n0fB1 LYS 534 HD3 0.04 -0.20 -0.22 -0.04 1.68 1.26 3n0fB1 LYS 534 HE2 0.00 -0.01 -0.20 -0.04 2.99 2.74 3n0fB1 LYS 534 HE3 0.01 0.08 -0.14 -0.04 2.99 2.90 3n0fB1 LYS 535 H 0.05 0.38 -0.17 -0.55 8.42 8.13 3n0fB1 LYS 535 HA 0.03 0.00 0.58 -0.75 4.32 4.17 3n0fB1 LYS 535 HB2 -0.03 0.11 0.20 -0.04 1.87 2.11 3n0fB1 LYS 535 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.72 3n0fB1 LYS 535 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 3n0fB1 LYS 535 HG3 0.03 0.12 0.09 -0.04 1.46 1.65 3n0fB1 LYS 535 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 3n0fB1 LYS 535 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 3n0fB1 LYS 535 HE2 0.03 0.04 -0.07 -0.04 2.99 2.95 3n0fB1 LYS 535 HE3 0.04 -0.02 -0.06 -0.04 2.99 2.90 3n0fB1 MET 536 H -0.04 0.67 -0.01 -0.55 8.47 8.54 3n0fB1 MET 536 HA -0.07 -0.04 0.38 -0.75 4.52 4.03 3n0fB1 MET 536 HB2 -0.13 0.14 0.13 -0.04 2.15 2.25 3n0fB1 MET 536 HB3 -0.17 -0.02 0.02 -0.04 2.03 1.81 3n0fB1 MET 536 HG2 -0.23 -0.08 0.01 -0.04 2.63 2.29 3n0fB1 MET 536 HG3 -0.27 0.25 0.03 -0.04 2.56 2.53 3n0fB1 MET 536 HE3 -1.50 0.01 -0.08 -0.04 2.10 0.49 3n0fB1 ASN 537 H 0.14 0.59 -0.25 -0.55 8.53 8.46 3n0fB1 ASN 537 HA 0.15 0.01 0.33 -0.75 4.76 4.49 3n0fB1 ASN 537 HB2 0.12 0.10 0.07 -0.04 2.88 3.14 3n0fB1 ASN 537 HB3 0.10 -0.02 -0.07 -0.04 2.79 2.75 3n0fB1 ASN 537 HD21 0.25 0.12 -0.01 -0.04 7.03 7.35 3n0fB1 ASN 537 HD22 0.14 0.37 -0.21 -0.04 7.74 8.00 3n0fB1 LYS 538 H 0.05 0.37 -0.28 -0.55 8.42 8.01 3n0fB1 LYS 538 HA 0.04 0.01 0.49 -0.75 4.32 4.09 3n0fB1 LYS 538 HB2 0.04 -0.04 0.20 -0.04 1.87 2.02 3n0fB1 LYS 538 HB3 0.03 0.13 0.19 -0.04 1.79 2.10 3n0fB1 LYS 538 HG2 0.02 0.07 -0.09 -0.04 1.46 1.42 3n0fB1 LYS 538 HG3 0.03 -0.04 0.09 -0.04 1.46 1.50 3n0fB1 LYS 538 HD2 0.03 -0.05 0.06 -0.04 1.69 1.68 3n0fB1 LYS 538 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 3n0fB1 LYS 538 HE2 0.02 0.03 0.00 -0.04 2.99 3.01 3n0fB1 LYS 538 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 3n0fB1 GLU 539 H 0.02 0.43 -0.17 -0.55 8.60 8.33 3n0fB1 GLU 539 HA 0.03 0.07 0.40 -0.75 4.29 4.03 3n0fB1 GLU 539 HB2 0.01 -0.05 0.08 -0.04 2.09 2.08 3n0fB1 GLU 539 HB3 -0.02 0.20 0.13 -0.04 1.99 2.25 3n0fB1 GLU 539 HG2 -0.02 -0.07 -0.04 -0.04 2.34 2.16 3n0fB1 GLU 539 HG3 0.01 0.01 -0.13 -0.04 2.34 2.19 3n0fB1 LYS 540 H 0.02 0.40 -0.31 -0.55 8.42 7.99 3n0fB1 LYS 540 HA 0.01 -0.03 0.50 -0.75 4.32 4.04 3n0fB1 LYS 540 HB2 0.02 -0.06 0.00 -0.04 1.87 1.79 3n0fB1 LYS 540 HB3 0.05 0.17 0.10 -0.04 1.79 2.07 3n0fB1 LYS 540 HG2 0.05 0.00 -0.02 -0.04 1.46 1.44 3n0fB1 LYS 540 HG3 0.02 0.07 -0.12 -0.04 1.46 1.38 3n0fB1 LYS 540 HD2 -0.00 -0.04 0.07 -0.04 1.69 1.67 3n0fB1 LYS 540 HD3 -0.01 -0.06 -0.09 -0.04 1.68 1.48 3n0fB1 LYS 540 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 3n0fB1 LYS 540 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.86 3n0fB1 LEU 541 H 0.02 0.37 -0.07 -0.55 8.37 8.15 3n0fB1 LEU 541 HA -0.00 0.06 0.46 -0.75 4.35 4.11 3n0fB1 LEU 541 HB2 0.02 0.07 0.22 -0.04 1.64 1.90 3n0fB1 LEU 541 HB3 0.00 -0.08 -0.02 -0.04 1.64 1.50 3n0fB1 LEU 541 HG -0.00 0.06 0.05 -0.04 1.64 1.71 3n0fB1 LEU 541 HD13 0.00 -0.04 -0.00 -0.04 0.93 0.85 3n0fB1 LEU 541 HD23 -0.03 -0.00 0.02 -0.04 0.89 0.85 3n0fB1 GLY 542 H 0.01 0.57 -0.03 -0.55 8.43 8.44 3n0fB1 GLY 542 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 3n0fB1 GLY 542 HA3 -0.00 -0.00 0.38 -0.51 4.01 3.88 3n0fB1 GLY 543 H 0.00 0.10 0.15 -0.55 8.43 8.13 3n0fB1 GLY 543 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 3n0fB1 GLY 543 HA3 0.02 0.07 0.47 -0.51 4.01 4.05 3n0fB1 SER 544 H 0.02 0.12 0.03 -0.55 8.46 8.08 3n0fB1 SER 544 HA 0.08 0.18 1.06 -0.75 4.49 5.05 3n0fB1 SER 544 HB2 0.06 0.35 -0.09 -0.04 3.95 4.23 3n0fB1 SER 544 HB3 0.06 0.10 -0.00 -0.04 3.93 4.04 3n0fB1 LEU 545 H 0.07 0.11 0.16 -0.55 8.37 8.16 3n0fB1 LEU 545 HA -0.10 0.13 0.53 -0.75 4.35 4.16 3n0fB1 LEU 545 HB2 -0.07 0.04 0.07 -0.04 1.64 1.63 3n0fB1 LEU 545 HB3 -0.17 -0.04 0.12 -0.04 1.64 1.51 3n0fB1 LEU 545 HG -0.94 -0.03 -0.30 -0.04 1.64 0.33 3n0fB1 LEU 545 HD13 -0.23 -0.01 0.01 -0.04 0.93 0.66 3n0fB1 LEU 545 HD23 -0.30 0.00 -0.11 -0.04 0.89 0.44 3n0fB1 PHE 546 H 0.19 0.01 -0.07 -0.55 8.34 7.92 3n0fB1 PHE 546 HA -0.03 0.12 0.70 -0.75 4.62 4.65 3n0fB1 PHE 546 HB2 0.02 0.04 -0.05 -0.04 3.15 3.12 3n0fB1 PHE 546 HB3 0.13 0.01 -0.00 -0.04 3.06 3.17 3n0fB1 PHE 546 HD2 -0.20 -0.02 0.00 -0.04 7.28 7.02 3n0fB1 PHE 546 HE2 -0.71 -0.02 -0.06 -0.04 7.38 6.55 3n0fB1 PHE 546 HZ -0.30 0.11 0.01 -0.04 7.32 7.10 3n0fB1 ALA 547 H 0.16 0.07 0.13 -0.55 8.40 8.21 3n0fB1 ALA 547 HA 0.05 0.17 0.54 -0.75 4.34 4.35 3n0fB1 ALA 547 HB3 0.05 0.01 0.12 -0.04 1.41 1.54 3n0fB1 LYS 548 H 0.04 0.19 0.17 -0.55 8.42 8.26 3n0fB1 LYS 548 HA 0.03 0.12 0.32 -0.75 4.32 4.03 3n0fB1 LYS 548 HB2 0.02 -0.06 0.17 -0.04 1.87 1.97 3n0fB1 LYS 548 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 3n0fB1 LYS 548 HG2 0.00 0.05 0.07 -0.04 1.46 1.54 3n0fB1 LYS 548 HG3 0.01 0.15 0.12 -0.04 1.46 1.69 3n0fB1 LYS 548 HD2 0.02 -0.10 0.08 -0.04 1.69 1.66 3n0fB1 LYS 548 HD3 0.01 -0.09 0.10 -0.04 1.68 1.66 3n0fB1 LYS 548 HE2 0.00 0.31 -0.13 -0.04 2.99 3.13 3n0fB1 LYS 548 HE3 -0.00 -0.18 -0.03 -0.04 2.99 2.74 3n0fB1 PRO 549 HA 0.02 0.09 0.41 -0.51 4.44 4.45 3n0fB1 PRO 549 HB2 0.06 -0.02 0.03 -0.04 2.28 2.31 3n0fB1 PRO 549 HB3 0.07 0.07 0.05 -0.04 2.02 2.16 3n0fB1 PRO 549 HG2 0.05 0.05 0.04 -0.04 2.03 2.12 3n0fB1 PRO 549 HG3 0.05 0.08 0.05 -0.04 2.03 2.17 3n0fB1 PRO 549 HD2 0.05 -0.05 -0.31 -0.04 3.68 3.33 3n0fB1 PRO 549 HD3 0.04 0.12 0.07 -0.04 3.65 3.83 3n0fB1 PHE 550 H 0.15 0.28 -0.11 -0.55 8.34 8.11 3n0fB1 PHE 550 HA -0.13 0.10 0.51 -0.75 4.62 4.34 3n0fB1 PHE 550 HB2 -0.07 -0.01 0.06 -0.04 3.15 3.09 3n0fB1 PHE 550 HB3 0.00 0.02 0.05 -0.04 3.06 3.09 3n0fB1 PHE 550 HD2 -0.30 0.01 -0.10 -0.04 7.28 6.85 3n0fB1 PHE 550 HE2 -0.40 -0.00 -0.09 -0.04 7.38 6.85 3n0fB1 PHE 550 HZ -0.18 0.05 -0.08 -0.04 7.32 7.06 3n0fB1 VAL 551 H -0.00 0.40 -0.29 -0.55 8.24 7.79 3n0fB1 VAL 551 HA -0.28 -0.01 0.40 -0.75 4.13 3.48 3n0fB1 VAL 551 HB -0.03 0.19 0.09 -0.04 2.12 2.33 3n0fB1 VAL 551 HG13 -0.07 0.01 -0.24 -0.04 0.97 0.62 3n0fB1 VAL 551 HG23 0.03 0.01 -0.19 -0.04 0.95 0.76 3n0fB1 GLU 552 H -0.09 0.64 -0.04 -0.55 8.60 8.56 3n0fB1 GLU 552 HA -0.09 0.04 0.38 -0.75 4.29 3.88 3n0fB1 GLU 552 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 3n0fB1 GLU 552 HB3 -0.05 0.11 0.14 -0.04 1.99 2.15 3n0fB1 GLU 552 HG2 0.02 -0.06 -0.02 -0.04 2.34 2.24 3n0fB1 GLU 552 HG3 -0.03 0.00 -0.13 -0.04 2.34 2.14 3n0fB1 THR 553 H -0.25 0.31 -0.30 -0.55 8.28 7.49 3n0fB1 THR 553 HA -0.22 0.14 0.44 -0.75 4.39 3.99 3n0fB1 THR 553 HB -0.61 0.08 0.20 -0.04 4.32 3.95 3n0fB1 THR 553 HG23 -0.25 0.02 -0.10 -0.04 1.22 0.85 3n0fB1 ALA 554 H -0.63 0.53 -0.07 -0.55 8.40 7.69 3n0fB1 ALA 554 HA -0.35 -0.05 0.41 -0.75 4.34 3.60 3n0fB1 ALA 554 HB3 -0.48 0.02 0.16 -0.04 1.41 1.08 3n0fB1 ILE 555 H -0.26 0.62 -0.11 -0.55 8.25 7.96 3n0fB1 ILE 555 HA -0.31 -0.06 0.40 -0.75 4.18 3.44 3n0fB1 ILE 555 HB -0.12 0.13 0.14 -0.04 1.89 2.00 3n0fB1 ILE 555 HG12 -0.24 -0.10 0.02 -0.04 1.49 1.13 3n0fB1 ILE 555 HG13 -0.18 0.12 0.06 -0.04 1.21 1.17 3n0fB1 ILE 555 HG23 -0.09 -0.01 -0.09 -0.04 0.93 0.69 3n0fB1 ILE 555 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.73 3n0fB1 ASN 556 H -0.18 0.58 -0.29 -0.55 8.53 8.09 3n0fB1 ASN 556 HA -0.10 -0.03 0.42 -0.75 4.76 4.30 3n0fB1 ASN 556 HB2 -0.18 0.27 0.29 -0.04 2.88 3.22 3n0fB1 ASN 556 HB3 -0.17 0.15 0.19 -0.04 2.79 2.92 3n0fB1 ASN 556 HD21 0.00 -0.20 -0.06 -0.04 7.03 6.73 3n0fB1 ASN 556 HD22 -0.11 0.23 0.11 -0.04 7.74 7.92 3n0fB1 LEU 557 H -0.24 0.55 -0.23 -0.55 8.37 7.90 3n0fB1 LEU 557 HA -0.47 -0.00 0.40 -0.75 4.35 3.53 3n0fB1 LEU 557 HB2 -0.19 -0.02 0.09 -0.04 1.64 1.49 3n0fB1 LEU 557 HB3 -0.18 0.16 0.11 -0.04 1.64 1.69 3n0fB1 LEU 557 HG -0.23 -0.05 0.04 -0.04 1.64 1.36 3n0fB1 LEU 557 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.95 3n0fB1 LEU 557 HD23 0.01 -0.01 -0.25 -0.04 0.89 0.60 3n0fB1 ALA 558 H -0.22 0.41 -0.22 -0.55 8.40 7.82 3n0fB1 ALA 558 HA -0.09 0.00 0.47 -0.75 4.34 3.96 3n0fB1 ALA 558 HB3 -0.37 0.02 0.14 -0.04 1.41 1.16 3n0fB1 ARG 559 H -0.02 0.39 -0.08 -0.55 8.46 8.20 3n0fB1 ARG 559 HA 0.29 0.16 0.44 -0.75 4.34 4.47 3n0fB1 ARG 559 HB2 -0.06 0.07 0.13 -0.04 1.90 2.00 3n0fB1 ARG 559 HB3 -0.05 -0.15 -0.23 -0.04 1.80 1.33 3n0fB1 ARG 559 HG2 -0.00 -0.00 -0.63 -0.04 1.67 1.00 3n0fB1 ARG 559 HG3 0.39 -0.06 -0.03 -0.04 1.67 1.93 3n0fB1 ARG 559 HD2 0.01 -0.05 -0.14 -0.04 3.22 2.99 3n0fB1 ARG 559 HD3 -0.04 -0.08 -0.18 -0.04 3.22 2.88 3n0fB1 GLN 560 H -0.34 0.65 -0.15 -0.55 8.47 8.08 3n0fB1 GLN 560 HA -0.32 -0.04 0.38 -0.75 4.36 3.62 3n0fB1 GLN 560 HB2 -0.80 0.05 0.05 -0.04 2.15 1.40 3n0fB1 GLN 560 HB3 -1.52 0.08 0.06 -0.04 2.02 0.60 3n0fB1 GLN 560 HG2 -1.55 -0.01 0.04 -0.04 2.40 0.83 3n0fB1 GLN 560 HG3 -0.84 -0.05 -0.09 -0.04 2.39 1.37 3n0fB1 GLN 560 HE21 -0.57 -0.03 0.04 -0.04 6.97 6.37 3n0fB1 GLN 560 HE22 -0.58 0.06 0.17 -0.04 7.69 7.29 3n0fB1 SER 561 H -0.28 0.46 -0.32 -0.55 8.46 7.77 3n0fB1 SER 561 HA 0.36 -0.06 0.39 -0.75 4.49 4.42 3n0fB1 SER 561 HB2 0.02 0.24 0.15 -0.04 3.95 4.32 3n0fB1 SER 561 HB3 0.33 -0.05 0.04 -0.04 3.93 4.21 3n0fB1 HIS 562 H 0.12 0.47 -0.15 -0.55 8.41 8.31 3n0fB1 HIS 562 HA 0.20 0.01 0.42 -0.75 4.63 4.50 3n0fB1 HIS 562 HB2 0.08 0.24 0.18 -0.04 3.26 3.72 3n0fB1 HIS 562 HB3 0.04 -0.03 -0.01 -0.04 3.20 3.17 3n0fB1 HIS 562 HD2 0.55 0.06 -0.12 -0.04 6.97 7.42 3n0fB1 HIS 562 HE1 0.25 -0.08 -0.02 -0.04 7.75 7.85 3n0fB1 CYS 563 H 0.09 0.35 -0.25 -0.55 8.50 8.15 3n0fB1 CYS 563 HA 0.13 0.12 0.63 -0.75 4.58 4.70 3n0fB1 CYS 563 HB2 -0.01 0.02 0.12 -0.04 2.97 3.06 3n0fB1 CYS 563 HB3 0.08 -0.09 -0.00 -0.04 2.97 2.92 3n0fB1 THR 564 H 0.09 0.78 0.07 -0.55 8.28 8.67 3n0fB1 THR 564 HA 0.20 0.02 0.55 -0.75 4.39 4.41 3n0fB1 THR 564 HB 0.01 -0.11 0.02 -0.04 4.32 4.19 3n0fB1 THR 564 HG23 0.37 0.01 -0.01 -0.04 1.22 1.55 3n0fB1 TYR 565 H 0.19 0.59 -0.10 -0.55 8.29 8.42 3n0fB1 TYR 565 HA -0.01 0.03 0.85 -0.75 4.56 4.68 3n0fB1 TYR 565 HB2 0.17 0.17 0.10 -0.04 3.06 3.46 3n0fB1 TYR 565 HB3 0.12 0.00 -0.08 -0.04 2.98 2.98 3n0fB1 TYR 565 HD2 0.22 0.07 0.05 -0.04 7.15 7.45 3n0fB1 TYR 565 HE2 0.50 -0.03 -0.02 -0.04 6.85 7.26 3n0fB1 HIS 566 H -0.28 0.21 0.19 -0.55 8.41 7.99 3n0fB1 HIS 566 HA 0.14 0.17 0.60 -0.75 4.63 4.79 3n0fB1 HIS 566 HB2 0.08 -0.20 0.14 -0.04 3.26 3.24 3n0fB1 HIS 566 HB3 0.10 0.29 -0.14 -0.04 3.20 3.41 3n0fB1 HIS 566 HD2 0.09 0.35 -0.42 -0.04 6.97 6.94 3n0fB1 HIS 566 HE1 0.04 0.02 0.06 -0.04 7.75 7.83 3n0fB1 ASN 567 H 0.23 0.22 0.06 -0.55 8.53 8.49 3n0fB1 ASN 567 HA 0.13 0.18 0.84 -0.75 4.76 5.15 3n0fB1 ASN 567 HB2 0.10 0.01 0.10 -0.04 2.88 3.05 3n0fB1 ASN 567 HB3 0.09 -0.03 0.25 -0.04 2.79 3.05 3n0fB1 ASN 567 HD21 0.09 0.04 -0.07 -0.04 7.03 7.04 3n0fB1 ASN 567 HD22 0.09 -0.01 -0.08 -0.04 7.74 7.70 3n0fB1 GLY 568 H 0.44 0.17 -0.11 -0.55 8.43 8.38 3n0fB1 GLY 568 HA2 0.10 0.02 0.01 -0.51 4.01 3.62 3n0fB1 GLY 568 HA3 0.09 0.18 0.43 -0.51 4.01 4.20 3n0fB1 THR 572 HA 0.02 -0.11 0.20 -0.75 4.39 3.75 3n0fB1 THR 572 HB 0.01 0.07 -0.44 -0.04 4.32 3.92 3n0fB1 THR 572 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 3n0fB1 SER 573 H 0.03 0.04 0.04 -0.55 8.46 8.02 3n0fB1 SER 573 HA 0.05 0.24 0.59 -0.75 4.49 4.60 3n0fB1 SER 573 HB2 0.03 0.09 0.09 -0.04 3.95 4.12 3n0fB1 SER 573 HB3 0.04 -0.06 0.09 -0.04 3.93 3.96 3n0fB1 PRO 574 HA 0.22 0.09 0.37 -0.51 4.44 4.61 3n0fB1 PRO 574 HB2 0.08 -0.04 0.11 -0.04 2.28 2.40 3n0fB1 PRO 574 HB3 0.14 0.11 0.00 -0.04 2.02 2.23 3n0fB1 PRO 574 HG2 0.08 0.09 -0.00 -0.04 2.03 2.16 3n0fB1 PRO 574 HG3 0.12 0.10 -0.42 -0.04 2.03 1.78 3n0fB1 PRO 574 HD2 0.06 0.05 0.20 -0.04 3.68 3.94 3n0fB1 PRO 574 HD3 0.06 0.26 0.25 -0.04 3.65 4.17 3n0fB1 ASP 575 H 0.07 0.17 -0.04 -0.55 8.40 8.05 3n0fB1 ASP 575 HA 0.06 0.11 0.37 -0.75 4.63 4.41 3n0fB1 ASP 575 HB2 0.04 -0.02 -0.01 -0.04 2.71 2.68 3n0fB1 ASP 575 HB3 0.03 0.04 0.04 -0.04 2.70 2.77 3n0fB1 GLU 576 H 0.05 0.02 -0.58 -0.55 8.60 7.54 3n0fB1 GLU 576 HA 0.03 0.04 0.45 -0.75 4.29 4.05 3n0fB1 GLU 576 HB2 0.04 -0.05 0.07 -0.04 2.09 2.11 3n0fB1 GLU 576 HB3 0.03 0.06 -0.08 -0.04 1.99 1.95 3n0fB1 GLU 576 HG2 0.03 -0.04 -0.02 -0.04 2.34 2.27 3n0fB1 GLU 576 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 3n0fB1 LEU 577 H 0.07 0.53 -0.15 -0.55 8.37 8.27 3n0fB1 LEU 577 HA 0.01 0.01 0.37 -0.75 4.35 3.99 3n0fB1 LEU 577 HB2 -0.02 0.08 -0.02 -0.04 1.64 1.64 3n0fB1 LEU 577 HB3 0.06 0.05 0.11 -0.04 1.64 1.81 3n0fB1 LEU 577 HG -0.24 0.00 -0.11 -0.04 1.64 1.25 3n0fB1 LEU 577 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.81 3n0fB1 LEU 577 HD23 -0.66 0.04 -0.04 -0.04 0.89 0.19 3n0fB1 THR 578 H 0.15 0.39 -0.09 -0.55 8.28 8.19 3n0fB1 THR 578 HA 0.06 0.11 0.36 -0.75 4.39 4.16 3n0fB1 THR 578 HB 0.02 0.01 0.10 -0.04 4.32 4.41 3n0fB1 THR 578 HG23 -0.09 -0.01 -0.07 -0.04 1.22 1.01 3n0fB1 ARG 579 H 0.01 0.38 -0.17 -0.55 8.46 8.13 3n0fB1 ARG 579 HA -0.04 -0.02 0.38 -0.75 4.34 3.91 3n0fB1 ARG 579 HB2 0.01 0.09 0.17 -0.04 1.90 2.13 3n0fB1 ARG 579 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.71 3n0fB1 ARG 579 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.60 3n0fB1 ARG 579 HG3 0.00 0.11 0.09 -0.04 1.67 1.83 3n0fB1 ARG 579 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.15 3n0fB1 ARG 579 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3n0fB1 LYS 580 H 0.01 0.61 -0.10 -0.55 8.42 8.39 3n0fB1 LYS 580 HA 0.03 -0.04 0.36 -0.75 4.32 3.91 3n0fB1 LYS 580 HB2 0.03 0.16 0.15 -0.04 1.87 2.16 3n0fB1 LYS 580 HB3 0.04 -0.03 -0.01 -0.04 1.79 1.74 3n0fB1 LYS 580 HG2 0.02 -0.08 0.04 -0.04 1.46 1.40 3n0fB1 LYS 580 HG3 0.02 0.13 0.11 -0.04 1.46 1.68 3n0fB1 LYS 580 HD2 0.03 0.03 -0.08 -0.04 1.69 1.63 3n0fB1 LYS 580 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 3n0fB1 LYS 580 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 3n0fB1 LYS 580 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 3n0fB1 ARG 581 H 0.01 0.58 -0.22 -0.55 8.46 8.27 3n0fB1 ARG 581 HA 0.10 0.01 0.37 -0.75 4.34 4.07 3n0fB1 ARG 581 HB2 -0.02 0.11 0.15 -0.04 1.90 2.10 3n0fB1 ARG 581 HB3 0.22 -0.07 -0.03 -0.04 1.80 1.88 3n0fB1 ARG 581 HG2 0.10 -0.08 0.01 -0.04 1.67 1.65 3n0fB1 ARG 581 HG3 0.04 0.30 0.08 -0.04 1.67 2.05 3n0fB1 ARG 581 HD2 0.13 0.03 -0.09 -0.04 3.22 3.25 3n0fB1 ARG 581 HD3 0.17 -0.07 -0.05 -0.04 3.22 3.23 3n0fB1 VAL 582 H -0.17 0.62 -0.06 -0.55 8.24 8.08 3n0fB1 VAL 582 HA -0.01 -0.00 0.38 -0.75 4.13 3.75 3n0fB1 VAL 582 HB -0.09 0.12 0.14 -0.04 2.12 2.25 3n0fB1 VAL 582 HG13 0.03 -0.05 -0.08 -0.04 0.97 0.83 3n0fB1 VAL 582 HG23 -0.63 0.09 0.03 -0.04 0.95 0.40 3n0fB1 LEU 583 H 0.02 0.57 -0.21 -0.55 8.37 8.20 3n0fB1 LEU 583 HA 0.07 -0.13 0.48 -0.75 4.35 4.01 3n0fB1 LEU 583 HB2 0.05 0.24 0.19 -0.04 1.64 2.08 3n0fB1 LEU 583 HB3 0.05 -0.06 0.02 -0.04 1.64 1.62 3n0fB1 LEU 583 HG 0.02 0.08 0.02 -0.04 1.64 1.73 3n0fB1 LEU 583 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 3n0fB1 LEU 583 HD23 0.04 -0.03 0.02 -0.04 0.89 0.87 3n0fB1 SER 584 H 0.10 0.51 -0.11 -0.55 8.46 8.42 3n0fB1 SER 584 HA 0.12 0.14 0.40 -0.75 4.49 4.40 3n0fB1 SER 584 HB2 0.09 -0.06 0.05 -0.04 3.95 3.99 3n0fB1 SER 584 HB3 0.09 -0.02 0.07 -0.04 3.93 4.02 3n0fB1 VAL 585 H 0.21 0.22 -0.45 -0.55 8.24 7.67 3n0fB1 VAL 585 HA 0.34 0.13 0.71 -0.75 4.13 4.56 3n0fB1 VAL 585 HB 0.37 0.00 0.09 -0.04 2.12 2.54 3n0fB1 VAL 585 HG13 0.16 -0.03 -0.14 -0.04 0.97 0.92 3n0fB1 VAL 585 HG23 0.30 0.03 -0.13 -0.04 0.95 1.11 3n0fB1 ILE 586 H 0.21 0.47 0.07 -0.55 8.25 8.44 3n0fB1 ILE 586 HA 0.27 0.24 1.04 -0.75 4.18 4.98 3n0fB1 ILE 586 HB 0.17 -0.02 0.09 -0.04 1.89 2.09 3n0fB1 ILE 586 HG12 0.33 0.02 -0.16 -0.04 1.49 1.63 3n0fB1 ILE 586 HG13 0.29 -0.05 -0.24 -0.04 1.21 1.17 3n0fB1 ILE 586 HG23 0.15 -0.03 -0.22 -0.04 0.93 0.79 3n0fB1 ILE 586 HD13 0.32 -0.03 -0.08 -0.04 0.88 1.04 3n0fB1 THR 587 H 0.12 0.11 0.17 -0.55 8.28 8.13 3n0fB1 THR 587 HA 0.08 0.09 0.57 -0.75 4.39 4.38 3n0fB1 THR 587 HB 0.07 -0.06 0.21 -0.04 4.32 4.49 3n0fB1 THR 587 HG23 0.05 -0.02 -0.05 -0.04 1.22 1.16 3n0fB1 GLU 588 H 0.09 0.26 0.18 -0.55 8.60 8.58 3n0fB1 GLU 588 HA 0.06 0.04 0.50 -0.75 4.29 4.15 3n0fB1 GLU 588 HB2 0.08 0.02 -0.06 -0.04 2.09 2.08 3n0fB1 GLU 588 HB3 0.06 0.08 -0.04 -0.04 1.99 2.04 3n0fB1 GLU 588 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 3n0fB1 GLU 588 HG3 0.05 -0.10 0.04 -0.04 2.34 2.29 3n0fB1 PRO 589 HA 0.15 0.10 0.42 -0.51 4.44 4.61 3n0fB1 PRO 589 HB2 0.06 0.01 -0.08 -0.04 2.28 2.23 3n0fB1 PRO 589 HB3 0.07 -0.02 0.10 -0.04 2.02 2.12 3n0fB1 PRO 589 HG2 0.04 -0.06 0.05 -0.04 2.03 2.03 3n0fB1 PRO 589 HG3 0.06 0.14 0.03 -0.04 2.03 2.21 3n0fB1 PRO 589 HD2 0.05 -0.01 0.16 -0.04 3.68 3.84 3n0fB1 PRO 589 HD3 0.06 0.31 0.36 -0.04 3.65 4.33 3n0fB1 ILE 590 H 0.15 0.08 0.11 -0.55 8.25 8.03 3n0fB1 ILE 590 HA 0.01 0.10 0.61 -0.75 4.18 4.16 3n0fB1 ILE 590 HB 0.05 -0.05 0.09 -0.04 1.89 1.94 3n0fB1 ILE 590 HG12 -0.15 0.03 -0.02 -0.04 1.49 1.31 3n0fB1 ILE 590 HG13 -0.09 0.03 -0.02 -0.04 1.21 1.09 3n0fB1 ILE 590 HG23 -0.03 0.05 -0.09 -0.04 0.93 0.82 3n0fB1 ILE 590 HD13 -0.56 -0.01 -0.02 -0.04 0.88 0.24 3n0fB1 LEU 591 H 0.01 0.08 0.10 -0.55 8.37 8.02 3n0fB1 LEU 591 HA 0.03 0.04 0.38 -0.75 4.35 4.05 3n0fB1 LEU 591 HB2 0.01 -0.01 0.09 -0.04 1.64 1.69 3n0fB1 LEU 591 HB3 0.01 0.03 0.02 -0.04 1.64 1.65 3n0fB1 LEU 591 HG 0.00 -0.00 0.09 -0.04 1.64 1.69 3n0fB1 LEU 591 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 3n0fB1 LEU 591 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 3n0fB1 PRO 592 HA 0.11 0.02 0.32 -0.51 4.44 4.39 3n0fB1 PRO 592 HB2 0.05 0.02 -0.06 -0.04 2.28 2.25 3n0fB1 PRO 592 HB3 0.10 -0.03 0.11 -0.04 2.02 2.16 3n0fB1 PRO 592 HG2 0.05 -0.00 0.05 -0.04 2.03 2.09 3n0fB1 PRO 592 HG3 0.08 0.07 0.08 -0.04 2.03 2.21 3n0fB1 PRO 592 HD2 0.03 0.05 0.13 -0.04 3.68 3.86 3n0fB1 PRO 592 HD3 0.05 0.17 0.19 -0.04 3.65 4.02 3n0fB1 PHE 593 H 0.23 0.05 0.13 -0.55 8.34 8.20 3n0fB1 PHE 593 HA 0.01 0.16 0.57 -0.75 4.62 4.61 3n0fB1 PHE 593 HB2 0.04 0.03 0.09 -0.04 3.15 3.26 3n0fB1 PHE 593 HB3 0.03 -0.05 0.11 -0.04 3.06 3.11 3n0fB1 PHE 593 HD2 0.01 0.02 -0.07 -0.04 7.28 7.21 3n0fB1 PHE 593 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 3n0fB1 PHE 593 HZ 0.00 -0.08 -0.08 -0.04 7.32 7.12 3n0fB1 GLU 594 H -0.45 0.26 0.12 -0.55 8.60 7.98 3n0fB1 GLU 594 HA -0.35 0.12 0.88 -0.75 4.29 4.20 3n0fB1 GLU 594 HB2 -0.15 0.05 -0.00 -0.04 2.09 1.94 3n0fB1 GLU 594 HB3 -0.19 0.01 -0.03 -0.04 1.99 1.73 3n0fB1 GLU 594 HG2 -0.13 -0.01 0.02 -0.04 2.34 2.18 3n0fB1 GLU 594 HG3 -0.09 0.03 -0.16 -0.04 2.34 2.08 3n0fB1 ARG 595 H -0.37 0.14 -0.01 -0.55 8.46 7.67 3n0fB1 ARG 595 HA -0.28 0.30 0.77 -0.75 4.34 4.37 3n0fB1 ARG 595 HB2 -0.47 0.01 -0.18 -0.04 1.90 1.22 3n0fB1 ARG 595 HB3 -0.13 0.00 0.02 -0.04 1.80 1.66 3n0fB1 ARG 595 HG2 -0.01 -0.00 0.03 -0.04 1.67 1.64 3n0fB1 ARG 595 HG3 0.02 0.06 0.04 -0.04 1.67 1.74 3n0fB1 ARG 595 HD2 0.37 -0.01 -0.06 -0.04 3.22 3.49 3n0fB1 ARG 595 HD3 0.13 -0.00 -0.03 -0.04 3.22 3.28