============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TYR 12 0.840 49.257 40.157 67.960 -99.200 -91.000 TRP 22 1.040 57.939 49.266 56.391 -99.200 -91.000 TRP6 22 1.020 58.317 49.721 54.111 -99.200 -91.000 TYR 33 0.840 46.520 54.202 48.218 -99.200 -91.000 PHE 35 1.000 43.400 51.352 45.088 -99.200 -91.000 PHE 42 1.000 23.253 53.350 35.551 -99.200 -91.000 TYR 57 0.840 48.220 48.264 58.107 -99.200 -91.000 TYR 61 0.840 63.013 54.132 49.945 -99.200 -91.000 PHE 65 1.000 59.804 54.385 44.296 -99.200 -91.000 TYR 88 0.840 43.441 45.356 47.586 -99.200 -91.000 PHE 96 1.000 59.547 44.200 46.950 -99.200 -91.000 TYR 98 0.840 55.424 42.262 52.513 -99.200 -91.000 HIS 103 0.900 49.245 34.271 64.857 -99.200 -91.000 PHE 108 1.000 54.208 36.228 44.353 -99.200 -91.000 TYR 110 0.840 53.731 40.536 42.466 -99.200 -91.000 PHE 121 1.000 54.633 43.352 58.176 -99.200 -91.000 PHE 128 1.000 64.944 52.896 46.488 -99.200 -91.000 TYR 149 0.840 54.687 61.678 41.677 -99.200 -91.000 HIS 150 0.900 54.500 71.774 40.891 -99.200 -91.000 HIS 151 0.900 52.291 65.646 45.256 -99.200 -91.000 TYR 155 0.840 44.829 52.892 40.498 -99.200 -91.000 TYR 156 0.840 44.513 56.645 36.303 -99.200 -91.000 PHE 189 1.000 54.009 69.502 35.855 -99.200 -91.000 TRP 193 1.040 58.743 68.988 39.338 -99.200 -91.000 TRP6 193 1.020 59.077 71.308 39.022 -99.200 -91.000 TRP 196 1.040 64.085 71.299 34.148 -99.200 -91.000 TRP6 196 1.020 63.196 72.861 35.689 -99.200 -91.000 TRP 200 1.040 67.989 61.400 32.790 -99.200 -91.000 TRP6 200 1.020 66.911 62.181 30.834 -99.200 -91.000 TYR 206 0.840 77.253 67.915 38.673 -99.200 -91.000 PHE 213 1.000 52.911 67.755 25.446 -99.200 -91.000 PHE 218 1.000 52.936 70.740 30.392 -99.200 -91.000 PHE 221 1.000 58.794 71.744 33.627 -99.200 -91.000 HIS 226 0.900 60.815 79.339 22.599 -99.200 -91.000 TYR 238 0.840 63.145 74.341 23.439 -99.200 -91.000 PHE 239 1.000 55.284 73.353 26.784 -99.200 -91.000 TYR 242 0.840 52.421 65.895 15.428 -99.200 -91.000 TYR 249 0.840 62.239 68.290 11.821 -99.200 -91.000 PHE 252 1.000 64.979 73.722 17.843 -99.200 -91.000 PHE 256 1.000 68.182 72.295 21.603 -99.200 -91.000 PHE 257 1.000 64.307 69.167 21.368 -99.200 -91.000 HIS 266 0.900 46.722 55.154 14.484 -99.200 -91.000 TRP 267 1.040 55.235 61.770 14.855 -99.200 -91.000 TRP6 267 1.020 54.088 59.719 15.063 -99.200 -91.000 TYR 273 0.840 67.076 66.411 12.756 -99.200 -91.000 PHE 274 1.000 64.919 66.932 17.032 -99.200 -91.000 PHE 278 1.000 67.056 57.667 27.301 -99.200 -91.000 TYR 294 0.840 50.242 49.545 20.699 -99.200 -91.000 TYR 296 0.840 59.635 55.063 16.040 -99.200 -91.000 PHE 297 1.000 56.679 55.866 19.891 -99.200 -91.000 TYR 302 0.840 49.439 51.543 34.150 -99.200 -91.000 TYR 304 0.840 43.136 53.798 34.477 -99.200 -91.000 PHE 314 1.000 39.803 57.684 39.565 -99.200 -91.000 TYR 318 0.840 30.097 52.022 26.993 -99.200 -91.000 HIS 321 0.900 19.780 53.595 24.180 -99.200 -91.000 PHE 333 1.000 33.808 52.970 -2.215 -99.200 -91.000 PHE 346 1.000 19.952 57.605 10.016 -99.200 -91.000 HIS 349 0.900 15.585 56.661 17.179 -99.200 -91.000 PHE 353 1.000 17.619 58.857 23.432 -99.200 -91.000 PHE 359 1.000 17.062 73.188 26.715 -99.200 -91.000 PHE 365 1.000 31.483 62.510 16.653 -99.200 -91.000 HIS 371 0.900 25.034 62.754 7.092 -99.200 -91.000 HIS 389 0.900 17.289 78.425 24.822 -99.200 -91.000 TYR 392 0.840 17.669 72.191 20.913 -99.200 -91.000 HIS 407 0.900 27.418 78.442 16.853 -99.200 -91.000 PHE 411 1.000 28.569 70.333 22.931 -99.200 -91.000 PHE 451 1.000 33.116 52.253 18.302 -99.200 -91.000 TYR 465 0.840 28.345 72.207 36.574 -99.200 -91.000 TRP 469 1.040 23.723 57.568 33.323 -99.200 -91.000 TRP6 469 1.020 22.300 57.244 31.460 -99.200 -91.000 PHE 470 1.000 29.440 57.706 27.088 -99.200 -91.000 TYR 475 0.840 20.076 57.419 14.801 -99.200 -91.000 PHE 483 1.000 35.103 50.047 13.941 -99.200 -91.000 PHE 488 1.000 41.556 50.780 25.928 -99.200 -91.000 TYR 491 0.840 31.323 41.946 27.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1tA1 SER 21 HA 0.01 -0.03 0.02 -0.75 4.49 3.73 3h1tA1 ALA 23 HA 0.03 -0.12 0.29 -0.75 4.34 3.79 3h1tA1 ALA 23 HB3 0.02 -0.00 0.02 -0.04 1.41 1.41 3h1tA1 LEU 24 H 0.06 0.05 0.14 -0.55 8.37 8.07 3h1tA1 LEU 24 HA 0.05 0.19 0.88 -0.75 4.35 4.72 3h1tA1 LEU 24 HB2 0.10 -0.08 0.16 -0.04 1.64 1.78 3h1tA1 LEU 24 HB3 0.10 -0.09 -0.02 -0.04 1.64 1.59 3h1tA1 LEU 24 HG 0.11 0.04 0.00 -0.04 1.64 1.75 3h1tA1 LEU 24 HD13 0.25 0.01 -0.08 -0.04 0.93 1.07 3h1tA1 LEU 24 HD23 0.07 0.03 -0.03 -0.04 0.89 0.92 3h1tA1 ASN 25 H 0.05 0.16 0.20 -0.55 8.53 8.39 3h1tA1 ASN 25 HA 0.03 0.18 0.40 -0.75 4.76 4.62 3h1tA1 ASN 25 HB2 0.04 0.13 0.21 -0.04 2.88 3.23 3h1tA1 ASN 25 HB3 0.04 -0.46 0.06 -0.04 2.79 2.39 3h1tA1 ASN 25 HD21 0.02 0.13 0.07 -0.04 7.03 7.20 3h1tA1 ASN 25 HD22 0.02 -0.11 0.08 -0.04 7.74 7.69 3h1tA1 GLU 26 H 0.03 0.23 0.20 -0.55 8.60 8.52 3h1tA1 GLU 26 HA 0.05 0.12 0.32 -0.75 4.29 4.03 3h1tA1 GLU 26 HB2 0.04 0.08 0.10 -0.04 2.09 2.26 3h1tA1 GLU 26 HB3 0.03 -0.03 0.13 -0.04 1.99 2.08 3h1tA1 GLU 26 HG2 0.04 -0.01 -0.32 -0.04 2.34 2.01 3h1tA1 GLU 26 HG3 0.06 -0.04 -0.26 -0.04 2.34 2.06 3h1tA1 ALA 27 H 0.03 0.08 -0.04 -0.55 8.40 7.93 3h1tA1 ALA 27 HA 0.04 0.14 0.37 -0.75 4.34 4.13 3h1tA1 ALA 27 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 3h1tA1 ASP 28 H 0.05 -0.05 -0.34 -0.55 8.40 7.51 3h1tA1 ASP 28 HA 0.06 0.13 0.41 -0.75 4.63 4.48 3h1tA1 ASP 28 HB2 0.06 -0.13 0.17 -0.04 2.71 2.78 3h1tA1 ASP 28 HB3 0.07 0.09 0.05 -0.04 2.70 2.87 3h1tA1 THR 29 H 0.10 0.59 -0.33 -0.55 8.28 8.10 3h1tA1 THR 29 HA 0.28 0.07 0.45 -0.75 4.39 4.44 3h1tA1 THR 29 HB 0.10 0.00 0.14 -0.04 4.32 4.52 3h1tA1 THR 29 HG23 0.08 -0.02 0.15 -0.04 1.22 1.39 3h1tA1 CYS 30 H 0.12 0.39 -0.37 -0.55 8.50 8.09 3h1tA1 CYS 30 HA 0.20 -0.07 0.56 -0.75 4.58 4.52 3h1tA1 CYS 30 HB2 0.11 0.14 0.11 -0.04 2.97 3.29 3h1tA1 CYS 30 HB3 0.27 -0.02 -0.01 -0.04 2.97 3.17 3h1tA1 ARG 31 H 0.10 0.35 -0.19 -0.55 8.46 8.17 3h1tA1 ARG 31 HA 0.07 0.05 0.44 -0.75 4.34 4.15 3h1tA1 ARG 31 HB2 0.05 -0.00 0.10 -0.04 1.90 2.01 3h1tA1 ARG 31 HB3 0.06 0.05 0.19 -0.04 1.80 2.06 3h1tA1 ARG 31 HG2 0.02 0.03 -0.19 -0.04 1.67 1.49 3h1tA1 ARG 31 HG3 0.03 -0.01 0.02 -0.04 1.67 1.67 3h1tA1 ARG 31 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.17 3h1tA1 ARG 31 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 3h1tA1 VAL 32 H 0.10 0.48 -0.02 -0.55 8.24 8.25 3h1tA1 VAL 32 HA -0.05 0.13 0.53 -0.75 4.13 3.98 3h1tA1 VAL 32 HB 0.10 -0.02 0.12 -0.04 2.12 2.28 3h1tA1 VAL 32 HG13 -0.48 -0.00 -0.09 -0.04 0.97 0.35 3h1tA1 VAL 32 HG23 0.00 -0.01 0.01 -0.04 0.95 0.92 3h1tA1 TYR 33 H 0.28 0.44 -0.08 -0.55 8.29 8.39 3h1tA1 TYR 33 HA 0.06 0.30 1.22 -0.75 4.56 5.38 3h1tA1 TYR 33 HB2 0.08 -0.03 0.23 -0.04 3.06 3.30 3h1tA1 TYR 33 HB3 0.08 0.18 -0.01 -0.04 2.98 3.19 3h1tA1 TYR 33 HD2 0.07 0.04 -0.03 -0.04 7.15 7.20 3h1tA1 TYR 33 HE2 0.05 -0.02 -0.03 -0.04 6.85 6.82 3h1tA1 VAL 34 H 0.23 0.35 0.26 -0.55 8.24 8.52 3h1tA1 VAL 34 HA 0.17 0.05 0.35 -0.75 4.13 3.95 3h1tA1 VAL 34 HB 0.15 -0.02 0.21 -0.04 2.12 2.42 3h1tA1 VAL 34 HG13 -0.24 -0.00 -0.17 -0.04 0.97 0.52 3h1tA1 VAL 34 HG23 0.15 0.02 -0.04 -0.04 0.95 1.05 3h1tA1 THR 35 H 0.11 0.77 0.10 -0.55 8.28 8.71 3h1tA1 THR 35 HA -0.07 -0.03 0.37 -0.75 4.39 3.90 3h1tA1 THR 35 HB 0.08 0.17 0.07 -0.04 4.32 4.59 3h1tA1 THR 35 HG23 0.07 -0.02 -0.09 -0.04 1.22 1.14 3h1tA1 PRO 36 HA 0.03 0.00 0.46 -0.51 4.44 4.42 3h1tA1 PRO 36 HB2 0.03 0.12 0.03 -0.04 2.28 2.42 3h1tA1 PRO 36 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 3h1tA1 PRO 36 HG2 -0.01 0.21 -0.07 -0.04 2.03 2.12 3h1tA1 PRO 36 HG3 0.02 -0.05 -0.01 -0.04 2.03 1.95 3h1tA1 PRO 36 HD2 0.07 -0.03 -0.79 -0.04 3.68 2.89 3h1tA1 PRO 36 HD3 0.06 0.16 -0.08 -0.04 3.65 3.74 3h1tA1 LYS 37 H 0.10 0.66 -0.17 -0.55 8.42 8.45 3h1tA1 LYS 37 HA 0.12 0.00 0.39 -0.75 4.32 4.08 3h1tA1 LYS 37 HB2 0.29 0.12 0.11 -0.04 1.87 2.33 3h1tA1 LYS 37 HB3 0.34 -0.13 -0.00 -0.04 1.79 1.95 3h1tA1 LYS 37 HG2 0.12 -0.06 0.04 -0.04 1.46 1.51 3h1tA1 LYS 37 HG3 0.14 0.12 0.08 -0.04 1.46 1.76 3h1tA1 LYS 37 HD2 0.18 0.03 -0.08 -0.04 1.69 1.78 3h1tA1 LYS 37 HD3 0.06 -0.09 -0.06 -0.04 1.68 1.55 3h1tA1 LYS 37 HE2 0.11 -0.05 0.02 -0.04 2.99 3.03 3h1tA1 LYS 37 HE3 0.24 -0.05 0.02 -0.04 2.99 3.16 3h1tA1 LEU 38 H -0.05 0.50 -0.24 -0.55 8.37 8.03 3h1tA1 LEU 38 HA -0.14 0.05 0.40 -0.75 4.35 3.91 3h1tA1 LEU 38 HB2 -0.22 0.10 0.11 -0.04 1.64 1.59 3h1tA1 LEU 38 HB3 -0.22 -0.05 -0.09 -0.04 1.64 1.24 3h1tA1 LEU 38 HG -0.91 0.09 -0.07 -0.04 1.64 0.71 3h1tA1 LEU 38 HD13 -0.95 -0.03 -0.18 -0.04 0.93 -0.27 3h1tA1 LEU 38 HD23 -1.36 -0.01 -0.12 -0.04 0.89 -0.64 3h1tA1 LYS 39 H 0.03 0.59 -0.12 -0.55 8.42 8.36 3h1tA1 LYS 39 HA 0.07 -0.11 0.41 -0.75 4.32 3.93 3h1tA1 LYS 39 HB2 0.03 0.16 0.18 -0.04 1.87 2.20 3h1tA1 LYS 39 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.71 3h1tA1 LYS 39 HG2 0.04 -0.06 -0.03 -0.04 1.46 1.37 3h1tA1 LYS 39 HG3 0.04 0.02 -0.02 -0.04 1.46 1.46 3h1tA1 LYS 39 HD2 0.03 0.03 -0.09 -0.04 1.69 1.62 3h1tA1 LYS 39 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 3h1tA1 LYS 39 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 3h1tA1 LYS 39 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.92 3h1tA1 GLU 40 H 0.06 0.71 -0.06 -0.55 8.60 8.76 3h1tA1 GLU 40 HA 0.03 -0.01 0.41 -0.75 4.29 3.96 3h1tA1 GLU 40 HB2 0.08 0.10 0.14 -0.04 2.09 2.37 3h1tA1 GLU 40 HB3 0.05 -0.05 0.02 -0.04 1.99 1.97 3h1tA1 GLU 40 HG2 0.03 -0.07 0.03 -0.04 2.34 2.29 3h1tA1 GLU 40 HG3 0.04 0.07 0.04 -0.04 2.34 2.45 3h1tA1 SER 41 H 0.13 0.29 -0.70 -0.55 8.46 7.63 3h1tA1 SER 41 HA 0.04 0.10 0.66 -0.75 4.49 4.54 3h1tA1 SER 41 HB2 0.39 0.04 0.03 -0.04 3.95 4.37 3h1tA1 SER 41 HB3 0.21 0.00 -0.11 -0.04 3.93 3.99 3h1tA1 GLY 42 H -0.00 0.57 -0.41 -0.55 8.43 8.04 3h1tA1 GLY 42 HA2 -0.09 0.01 0.32 -0.51 4.01 3.73 3h1tA1 GLY 42 HA3 -0.21 0.06 0.49 -0.51 4.01 3.84 3h1tA1 TRP 43 H 0.12 0.42 -0.07 -0.55 7.97 7.89 3h1tA1 TRP 43 HA -0.05 0.17 0.41 -0.75 4.62 4.40 3h1tA1 TRP 43 HB2 -0.11 -0.00 -0.15 -0.04 3.23 2.92 3h1tA1 TRP 43 HB3 -0.08 0.02 -0.07 -0.04 3.23 3.06 3h1tA1 TRP 43 HD1 -0.13 0.16 -0.04 -0.04 7.22 7.17 3h1tA1 TRP 43 HE1 -0.07 0.59 -0.01 -0.04 10.20 10.67 3h1tA1 TRP 43 HE3 -0.02 0.14 -0.06 -0.04 7.59 7.61 3h1tA1 TRP 43 HZ2 -0.02 0.01 -0.50 -0.04 7.44 6.88 3h1tA1 TRP 43 HZ3 0.11 0.01 -0.47 -0.04 7.13 6.74 3h1tA1 TRP 43 HH2 0.09 -0.02 -0.19 -0.04 7.19 7.03 3h1tA1 GLU 44 H 0.02 0.03 -0.48 -0.55 8.60 7.62 3h1tA1 GLU 44 HA 0.05 0.23 0.70 -0.75 4.29 4.51 3h1tA1 GLU 44 HB2 0.06 -0.07 -0.13 -0.04 2.09 1.90 3h1tA1 GLU 44 HB3 0.02 0.00 -0.05 -0.04 1.99 1.92 3h1tA1 GLU 44 HG2 0.01 0.04 0.15 -0.04 2.34 2.50 3h1tA1 GLU 44 HG3 0.03 -0.01 0.03 -0.04 2.34 2.36 3h1tA1 ASN 45 H -0.07 0.26 -0.28 -0.55 8.53 7.89 3h1tA1 ASN 45 HA -0.05 0.03 0.69 -0.75 4.76 4.67 3h1tA1 ASN 45 HB2 -0.13 0.14 0.18 -0.04 2.88 3.04 3h1tA1 ASN 45 HB3 -0.09 0.04 0.02 -0.04 2.79 2.72 3h1tA1 ASN 45 HD21 -0.05 -0.00 0.01 -0.04 7.03 6.94 3h1tA1 ASN 45 HD22 -0.09 0.04 0.06 -0.04 7.74 7.71 3h1tA1 ASN 46 H -0.06 0.06 0.12 -0.55 8.53 8.10 3h1tA1 ASN 46 HA -0.09 0.14 0.18 -0.75 4.76 4.24 3h1tA1 ASN 46 HB2 -0.06 -0.06 0.07 -0.04 2.88 2.78 3h1tA1 ASN 46 HB3 -0.07 0.01 0.01 -0.04 2.79 2.70 3h1tA1 ASN 46 HD21 -0.03 -0.01 0.04 -0.04 7.03 6.99 3h1tA1 ASN 46 HD22 -0.04 -0.05 0.04 -0.04 7.74 7.66 3h1tA1 PRO 47 HA -0.11 -0.02 0.31 -0.51 4.44 4.12 3h1tA1 PRO 47 HB2 -0.18 -0.12 0.14 -0.04 2.28 2.08 3h1tA1 PRO 47 HB3 -0.14 -0.01 0.12 -0.04 2.02 1.94 3h1tA1 PRO 47 HG2 -0.47 0.25 0.08 -0.04 2.03 1.85 3h1tA1 PRO 47 HG3 -0.30 -0.00 0.09 -0.04 2.03 1.77 3h1tA1 PRO 47 HD2 -0.28 0.10 0.19 -0.04 3.68 3.66 3h1tA1 PRO 47 HD3 -0.18 0.03 0.37 -0.04 3.65 3.83 3h1tA1 SER 48 H -0.22 0.24 0.04 -0.55 8.46 7.97 3h1tA1 SER 48 HA -0.09 0.16 0.10 -0.75 4.49 3.91 3h1tA1 SER 48 HB2 -0.17 -0.01 -0.03 -0.04 3.95 3.70 3h1tA1 SER 48 HB3 -0.01 0.00 0.13 -0.04 3.93 4.01 3h1tA1 ALA 49 H 0.15 0.49 0.27 -0.55 8.40 8.76 3h1tA1 ALA 49 HA 0.06 0.12 0.66 -0.75 4.34 4.42 3h1tA1 ALA 49 HB3 0.02 -0.00 -0.11 -0.04 1.41 1.28 3h1tA1 ILE 50 H 0.06 0.23 0.18 -0.55 8.25 8.18 3h1tA1 ILE 50 HA 0.03 0.24 0.97 -0.75 4.18 4.67 3h1tA1 ILE 50 HB 0.07 -0.03 0.06 -0.04 1.89 1.96 3h1tA1 ILE 50 HG12 -0.02 -0.08 -0.16 -0.04 1.49 1.19 3h1tA1 ILE 50 HG13 0.08 0.13 -0.18 -0.04 1.21 1.20 3h1tA1 ILE 50 HG23 0.15 -0.04 -0.22 -0.04 0.93 0.78 3h1tA1 ILE 50 HD13 0.14 0.01 -0.49 -0.04 0.88 0.49 3h1tA1 THR 51 H 0.01 0.48 0.20 -0.55 8.28 8.42 3h1tA1 THR 51 HA 0.03 0.17 0.96 -0.75 4.39 4.79 3h1tA1 THR 51 HB 0.03 0.06 0.03 -0.04 4.32 4.40 3h1tA1 THR 51 HG23 -0.07 -0.01 -0.05 -0.04 1.22 1.05 3h1tA1 GLU 52 H -0.01 0.14 0.04 -0.55 8.60 8.23 3h1tA1 GLU 52 HA -0.29 0.20 0.79 -0.75 4.29 4.24 3h1tA1 GLU 52 HB2 -0.09 -0.01 0.08 -0.04 2.09 2.03 3h1tA1 GLU 52 HB3 -0.29 -0.00 0.06 -0.04 1.99 1.71 3h1tA1 GLU 52 HG2 -0.49 -0.01 0.00 -0.04 2.34 1.81 3h1tA1 GLU 52 HG3 0.03 -0.00 -0.02 -0.04 2.34 2.30 3h1tA1 GLN 53 H -0.22 0.65 0.37 -0.55 8.47 8.72 3h1tA1 GLN 53 HA -0.07 0.01 0.27 -0.75 4.36 3.82 3h1tA1 GLN 53 HB2 -0.05 0.15 -0.08 -0.04 2.15 2.13 3h1tA1 GLN 53 HB3 -0.05 -0.02 0.12 -0.04 2.02 2.03 3h1tA1 GLN 53 HG2 -0.13 -0.07 -0.09 -0.04 2.40 2.07 3h1tA1 GLN 53 HG3 -0.06 -0.02 -0.04 -0.04 2.39 2.22 3h1tA1 GLN 53 HE21 -0.07 -0.05 -0.00 -0.04 6.97 6.81 3h1tA1 GLN 53 HE22 -0.15 -0.03 0.03 -0.04 7.69 7.51 3h1tA1 TYR 54 H 0.10 0.43 -0.05 -0.55 8.29 8.22 3h1tA1 TYR 54 HA 0.02 0.12 0.47 -0.75 4.56 4.41 3h1tA1 TYR 54 HB2 -0.01 0.10 -0.01 -0.04 3.06 3.10 3h1tA1 TYR 54 HB3 -0.01 -0.13 0.11 -0.04 2.98 2.90 3h1tA1 TYR 54 HD2 -0.03 -0.04 -0.06 -0.04 7.15 6.99 3h1tA1 TYR 54 HE2 -0.21 0.02 -0.06 -0.04 6.85 6.56 3h1tA1 THR 55 H -0.09 0.26 0.22 -0.55 8.28 8.12 3h1tA1 THR 55 HA -0.23 0.24 0.91 -0.75 4.39 4.55 3h1tA1 THR 55 HB -0.10 -0.02 0.17 -0.04 4.32 4.34 3h1tA1 THR 55 HG23 -0.16 0.01 -0.06 -0.04 1.22 0.98 3h1tA1 PHE 56 H -0.73 0.42 0.24 -0.55 8.34 7.71 3h1tA1 PHE 56 HA -0.19 0.23 0.96 -0.75 4.62 4.87 3h1tA1 PHE 56 HB2 -0.04 -0.10 0.17 -0.04 3.15 3.14 3h1tA1 PHE 56 HB3 -1.08 0.04 -0.18 -0.04 3.06 1.80 3h1tA1 PHE 56 HD2 -0.71 0.02 -0.17 -0.04 7.28 6.39 3h1tA1 PHE 56 HE2 -0.30 -0.03 -0.20 -0.04 7.38 6.81 3h1tA1 PHE 56 HZ 0.12 -0.03 -0.13 -0.04 7.32 7.25 3h1tA1 THR 57 H -0.41 0.21 0.20 -0.55 8.28 7.73 3h1tA1 THR 57 HA -0.10 0.24 0.92 -0.75 4.39 4.69 3h1tA1 THR 57 HB -0.54 -0.17 0.24 -0.04 4.32 3.81 3h1tA1 THR 57 HG23 -0.24 0.12 0.14 -0.04 1.22 1.20 3h1tA1 ASP 58 H -0.58 0.74 0.33 -0.55 8.40 8.34 3h1tA1 ASP 58 HA -0.16 0.18 1.02 -0.75 4.63 4.92 3h1tA1 ASP 58 HB2 -0.52 0.14 0.10 -0.04 2.71 2.39 3h1tA1 ASP 58 HB3 -0.15 0.02 0.16 -0.04 2.70 2.70 3h1tA1 GLY 59 H -0.22 -0.03 -0.08 -0.55 8.43 7.55 3h1tA1 GLY 59 HA2 -0.12 -0.37 0.29 -0.51 4.01 3.30 3h1tA1 GLY 59 HA3 -0.11 0.35 0.61 -0.51 4.01 4.35 3h1tA1 ARG 60 H -0.08 -0.04 0.01 -0.55 8.46 7.80 3h1tA1 ARG 60 HA -0.06 0.18 0.42 -0.75 4.34 4.13 3h1tA1 ARG 60 HB2 -0.05 0.11 0.22 -0.04 1.90 2.14 3h1tA1 ARG 60 HB3 -0.05 -0.17 0.08 -0.04 1.80 1.61 3h1tA1 ARG 60 HG2 -0.02 0.21 -0.07 -0.04 1.67 1.74 3h1tA1 ARG 60 HG3 -0.02 0.09 -0.04 -0.04 1.67 1.66 3h1tA1 ARG 60 HD2 -0.03 -0.13 -0.02 -0.04 3.22 2.99 3h1tA1 ARG 60 HD3 -0.01 0.07 -0.08 -0.04 3.22 3.16 3h1tA1 VAL 61 H -0.03 0.21 0.28 -0.55 8.24 8.16 3h1tA1 VAL 61 HA -0.10 0.05 0.57 -0.75 4.13 3.90 3h1tA1 VAL 61 HB 0.02 -0.00 0.30 -0.04 2.12 2.40 3h1tA1 VAL 61 HG13 -0.15 0.00 -0.14 -0.04 0.97 0.63 3h1tA1 VAL 61 HG23 0.02 0.03 0.10 -0.04 0.95 1.06 3h1tA1 GLN 62 H -0.19 1.19 0.59 -0.55 8.47 9.52 3h1tA1 GLN 62 HA -0.06 0.15 0.93 -0.75 4.36 4.62 3h1tA1 GLN 62 HB2 -0.09 0.05 -0.04 -0.04 2.15 2.02 3h1tA1 GLN 62 HB3 -0.05 -0.02 0.06 -0.04 2.02 1.96 3h1tA1 GLN 62 HG2 -0.02 -0.02 0.03 -0.04 2.40 2.35 3h1tA1 GLN 62 HG3 -0.04 0.04 -0.28 -0.04 2.39 2.07 3h1tA1 GLN 62 HE21 -0.04 -0.13 0.06 -0.04 6.97 6.83 3h1tA1 GLN 62 HE22 -0.04 0.04 0.00 -0.04 7.69 7.66 3h1tA1 PHE 63 H 0.09 0.20 0.20 -0.55 8.34 8.27 3h1tA1 PHE 63 HA -0.09 0.23 0.93 -0.75 4.62 4.94 3h1tA1 PHE 63 HB2 -0.15 -0.06 -0.01 -0.04 3.15 2.89 3h1tA1 PHE 63 HB3 -0.15 0.07 -0.11 -0.04 3.06 2.84 3h1tA1 PHE 63 HD2 -0.22 -0.02 -0.22 -0.04 7.28 6.78 3h1tA1 PHE 63 HE2 -0.65 0.02 -0.15 -0.04 7.38 6.56 3h1tA1 PHE 63 HZ -1.25 0.02 -0.17 -0.04 7.32 5.87 3h1tA1 LYS 64 H 0.06 1.00 0.19 -0.55 8.42 9.11 3h1tA1 LYS 64 HA 0.02 0.06 0.76 -0.75 4.32 4.40 3h1tA1 LYS 64 HB2 -0.00 0.02 0.03 -0.04 1.87 1.87 3h1tA1 LYS 64 HB3 -0.00 -0.06 -0.01 -0.04 1.79 1.67 3h1tA1 LYS 64 HG2 -0.02 -0.03 -0.62 -0.04 1.46 0.75 3h1tA1 LYS 64 HG3 -0.02 -0.02 -0.16 -0.04 1.46 1.22 3h1tA1 LYS 64 HD2 -0.01 -0.07 0.02 -0.04 1.69 1.58 3h1tA1 LYS 64 HD3 -0.00 0.20 0.09 -0.04 1.68 1.92 3h1tA1 LYS 64 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 3h1tA1 LYS 64 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3h1tA1 GLY 65 H 0.00 0.13 0.10 -0.55 8.43 8.12 3h1tA1 GLY 65 HA2 -0.00 0.03 0.35 -0.51 4.01 3.88 3h1tA1 GLY 65 HA3 0.01 0.02 0.56 -0.51 4.01 4.09 3h1tA1 SER 66 H 0.02 0.11 0.21 -0.55 8.46 8.25 3h1tA1 SER 66 HA 0.02 0.17 0.64 -0.75 4.49 4.56 3h1tA1 SER 66 HB2 0.03 0.05 0.15 -0.04 3.95 4.13 3h1tA1 SER 66 HB3 0.01 -0.00 0.08 -0.04 3.93 3.97 3h1tA1 LYS 67 H 0.04 0.48 -0.20 -0.55 8.42 8.19 3h1tA1 LYS 67 HA 0.07 0.20 0.98 -0.75 4.32 4.81 3h1tA1 LYS 67 HB2 0.01 0.04 0.07 -0.04 1.87 1.95 3h1tA1 LYS 67 HB3 0.02 0.04 0.06 -0.04 1.79 1.88 3h1tA1 LYS 67 HG2 0.03 0.07 -0.11 -0.04 1.46 1.41 3h1tA1 LYS 67 HG3 0.03 -0.28 -0.33 -0.04 1.46 0.83 3h1tA1 LYS 67 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 3h1tA1 LYS 67 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 3h1tA1 LYS 67 HE2 0.01 0.17 0.05 -0.04 2.99 3.18 3h1tA1 LYS 67 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3h1tA1 VAL 68 H 0.02 0.14 0.18 -0.55 8.24 8.03 3h1tA1 VAL 68 HA -0.25 0.20 1.11 -0.75 4.13 4.44 3h1tA1 VAL 68 HB -0.64 0.16 0.08 -0.04 2.12 1.68 3h1tA1 VAL 68 HG13 0.16 -0.01 -0.06 -0.04 0.97 1.02 3h1tA1 VAL 68 HG23 -0.00 -0.01 -0.18 -0.04 0.95 0.71 3h1tA1 GLN 69 H -0.28 0.73 0.28 -0.55 8.47 8.65 3h1tA1 GLN 69 HA -0.08 0.07 0.48 -0.75 4.36 4.07 3h1tA1 GLN 69 HB2 -0.06 0.06 0.09 -0.04 2.15 2.20 3h1tA1 GLN 69 HB3 -0.06 0.09 -0.09 -0.04 2.02 1.92 3h1tA1 GLN 69 HG2 -0.08 -0.06 -0.40 -0.04 2.40 1.82 3h1tA1 GLN 69 HG3 -0.08 -0.02 -0.41 -0.04 2.39 1.84 3h1tA1 GLN 69 HE21 -0.03 -0.07 -0.08 -0.04 6.97 6.74 3h1tA1 GLN 69 HE22 -0.05 0.22 -0.13 -0.04 7.69 7.69 3h1tA1 ARG 70 H -0.07 0.15 0.18 -0.55 8.46 8.17 3h1tA1 ARG 70 HA -0.09 0.32 0.74 -0.75 4.34 4.56 3h1tA1 ARG 70 HB2 -0.06 -0.05 0.09 -0.04 1.90 1.84 3h1tA1 ARG 70 HB3 -0.07 0.12 -0.04 -0.04 1.80 1.76 3h1tA1 ARG 70 HG2 -0.06 0.01 -0.09 -0.04 1.67 1.50 3h1tA1 ARG 70 HG3 -0.05 -0.14 0.03 -0.04 1.67 1.47 3h1tA1 ARG 70 HD2 -0.03 -0.13 0.04 -0.04 3.22 3.06 3h1tA1 ARG 70 HD3 -0.06 0.04 0.10 -0.04 3.22 3.27 3h1tA1 GLY 71 H -0.07 0.41 0.02 -0.55 8.43 8.25 3h1tA1 GLY 71 HA2 -0.05 0.19 0.75 -0.51 4.01 4.39 3h1tA1 GLY 71 HA3 -0.05 -0.08 0.38 -0.51 4.01 3.75 3h1tA1 GLU 72 H -0.05 0.08 0.12 -0.55 8.60 8.20 3h1tA1 GLU 72 HA -0.06 0.04 0.32 -0.75 4.29 3.83 3h1tA1 GLU 72 HB2 -0.07 0.04 0.02 -0.04 2.09 2.04 3h1tA1 GLU 72 HB3 -0.10 0.01 0.02 -0.04 1.99 1.89 3h1tA1 GLU 72 HG2 -0.09 0.21 0.19 -0.04 2.34 2.61 3h1tA1 GLU 72 HG3 -0.11 -0.05 0.10 -0.04 2.34 2.24 3h1tA1 GLN 73 H -0.13 -0.07 0.11 -0.55 8.47 7.83 3h1tA1 GLN 73 HA -0.19 -0.01 0.16 -0.75 4.36 3.56 3h1tA1 GLN 73 HB2 -0.09 0.41 0.24 -0.04 2.15 2.66 3h1tA1 GLN 73 HB3 -0.12 -0.06 0.16 -0.04 2.02 1.96 3h1tA1 GLN 73 HG2 -0.11 0.05 -0.35 -0.04 2.40 1.94 3h1tA1 GLN 73 HG3 -0.08 -0.01 -0.11 -0.04 2.39 2.15 3h1tA1 GLN 73 HE21 -0.07 -0.01 0.00 -0.04 6.97 6.85 3h1tA1 GLN 73 HE22 -0.07 -0.04 -0.03 -0.04 7.69 7.51 3h1tA1 LYS 74 H -0.34 -0.00 0.13 -0.55 8.42 7.66 3h1tA1 LYS 74 HA -0.15 0.10 0.47 -0.75 4.32 3.98 3h1tA1 LYS 74 HB2 -1.01 -0.05 0.09 -0.04 1.87 0.86 3h1tA1 LYS 74 HB3 -0.40 0.06 -0.03 -0.04 1.79 1.38 3h1tA1 LYS 74 HG2 -0.05 0.04 -0.01 -0.04 1.46 1.40 3h1tA1 LYS 74 HG3 -0.17 -0.12 0.05 -0.04 1.46 1.19 3h1tA1 LYS 74 HD2 -0.08 0.00 -0.00 -0.04 1.69 1.58 3h1tA1 LYS 74 HD3 0.09 0.04 -0.03 -0.04 1.68 1.73 3h1tA1 LYS 74 HE2 0.07 0.03 -0.03 -0.04 2.99 3.02 3h1tA1 LYS 74 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 3h1tA1 ARG 75 H -0.03 0.21 0.20 -0.55 8.46 8.30 3h1tA1 ARG 75 HA -0.08 0.48 0.92 -0.75 4.34 4.91 3h1tA1 ARG 75 HB2 -0.12 0.09 -0.38 -0.04 1.90 1.46 3h1tA1 ARG 75 HB3 -0.05 -0.07 -0.02 -0.04 1.80 1.61 3h1tA1 ARG 75 HG2 -0.05 -0.06 -0.35 -0.04 1.67 1.17 3h1tA1 ARG 75 HG3 -0.07 0.07 -0.54 -0.04 1.67 1.10 3h1tA1 ARG 75 HD2 -0.05 -0.10 -0.12 -0.04 3.22 2.92 3h1tA1 ARG 75 HD3 -0.05 0.04 -0.11 -0.04 3.22 3.05 3h1tA1 ALA 76 H 0.05 0.59 0.23 -0.55 8.40 8.73 3h1tA1 ALA 76 HA -0.54 0.14 0.96 -0.75 4.34 4.14 3h1tA1 ALA 76 HB3 -0.21 0.02 0.04 -0.04 1.41 1.22 3h1tA1 ASP 77 H -0.06 0.19 0.26 -0.55 8.40 8.24 3h1tA1 ASP 77 HA -0.14 0.00 0.47 -0.75 4.63 4.21 3h1tA1 ASP 77 HB2 0.13 0.32 0.34 -0.04 2.71 3.46 3h1tA1 ASP 77 HB3 -0.03 -0.05 0.08 -0.04 2.70 2.66 3h1tA1 TYR 78 H 0.10 0.34 0.13 -0.55 8.29 8.31 3h1tA1 TYR 78 HA -0.05 0.30 0.87 -0.75 4.56 4.93 3h1tA1 TYR 78 HB2 -0.13 -0.10 -0.04 -0.04 3.06 2.75 3h1tA1 TYR 78 HB3 -0.17 0.06 -0.14 -0.04 2.98 2.69 3h1tA1 TYR 78 HD2 -0.06 -0.01 -0.20 -0.04 7.15 6.84 3h1tA1 TYR 78 HE2 -0.02 -0.02 -0.10 -0.04 6.85 6.67 3h1tA1 LEU 79 H 0.01 0.40 0.21 -0.55 8.37 8.44 3h1tA1 LEU 79 HA -0.12 0.21 0.97 -0.75 4.35 4.66 3h1tA1 LEU 79 HB2 -0.23 -0.02 -0.00 -0.04 1.64 1.35 3h1tA1 LEU 79 HB3 -0.25 -0.03 0.14 -0.04 1.64 1.46 3h1tA1 LEU 79 HG -1.01 -0.01 -0.02 -0.04 1.64 0.56 3h1tA1 LEU 79 HD13 -0.46 0.00 -0.12 -0.04 0.93 0.31 3h1tA1 LEU 79 HD23 -0.21 0.01 0.07 -0.04 0.89 0.71 3h1tA1 LEU 80 H -0.16 0.68 0.23 -0.55 8.37 8.58 3h1tA1 LEU 80 HA -0.16 0.27 0.99 -0.75 4.35 4.70 3h1tA1 LEU 80 HB2 -0.56 -0.14 0.10 -0.04 1.64 1.00 3h1tA1 LEU 80 HB3 -1.59 0.11 -0.04 -0.04 1.64 0.07 3h1tA1 LEU 80 HG -0.44 -0.07 -0.37 -0.04 1.64 0.72 3h1tA1 LEU 80 HD13 -1.36 0.00 -0.20 -0.04 0.93 -0.67 3h1tA1 LEU 80 HD23 -0.65 0.03 -0.23 -0.04 0.89 -0.01 3h1tA1 LYS 81 H 0.13 0.64 0.22 -0.55 8.42 8.86 3h1tA1 LYS 81 HA 0.16 -0.01 0.98 -0.75 4.32 4.70 3h1tA1 LYS 81 HB2 0.07 -0.08 -0.01 -0.04 1.87 1.81 3h1tA1 LYS 81 HB3 0.08 0.48 -0.10 -0.04 1.79 2.21 3h1tA1 LYS 81 HG2 -0.05 -0.10 -0.23 -0.04 1.46 1.03 3h1tA1 LYS 81 HG3 -0.04 -0.05 -0.21 -0.04 1.46 1.12 3h1tA1 LYS 81 HD2 -0.00 0.19 -0.07 -0.04 1.69 1.76 3h1tA1 LYS 81 HD3 -0.09 -0.06 -0.07 -0.04 1.68 1.41 3h1tA1 LYS 81 HE2 -0.01 -0.11 -0.12 -0.04 2.99 2.71 3h1tA1 LYS 81 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 3h1tA1 TYR 82 H 0.44 0.47 0.26 -0.55 8.29 8.91 3h1tA1 TYR 82 HA 0.12 -0.03 0.48 -0.75 4.56 4.38 3h1tA1 TYR 82 HB2 0.28 -0.06 0.07 -0.04 3.06 3.31 3h1tA1 TYR 82 HB3 0.25 0.15 0.10 -0.04 2.98 3.44 3h1tA1 TYR 82 HD2 -0.45 -0.01 -0.08 -0.04 7.15 6.57 3h1tA1 TYR 82 HE2 -0.67 -0.06 -0.20 -0.04 6.85 5.88 3h1tA1 THR 83 H 0.21 0.37 0.00 -0.55 8.28 8.31 3h1tA1 THR 83 HA -0.19 0.22 0.44 -0.75 4.39 4.10 3h1tA1 THR 83 HB 0.03 0.04 -0.09 -0.04 4.32 4.27 3h1tA1 THR 83 HG23 -0.03 -0.05 -0.10 -0.04 1.22 1.00 3h1tA1 ARG 84 H -0.05 0.17 0.08 -0.55 8.46 8.11 3h1tA1 ARG 84 HA -0.00 0.10 0.37 -0.75 4.34 4.05 3h1tA1 ARG 84 HB2 -0.02 0.04 0.12 -0.04 1.90 2.00 3h1tA1 ARG 84 HB3 -0.00 -0.03 0.09 -0.04 1.80 1.82 3h1tA1 ARG 84 HG2 -0.01 0.01 0.00 -0.04 1.67 1.63 3h1tA1 ARG 84 HG3 -0.02 -0.01 0.00 -0.04 1.67 1.60 3h1tA1 ARG 84 HD2 0.04 0.02 -0.15 -0.04 3.22 3.09 3h1tA1 ARG 84 HD3 -0.10 -0.02 -0.08 -0.04 3.22 2.99 3h1tA1 ASP 85 H -0.02 0.10 -0.15 -0.55 8.40 7.78 3h1tA1 ASP 85 HA -0.02 0.18 0.64 -0.75 4.63 4.67 3h1tA1 ASP 85 HB2 -0.22 0.09 0.02 -0.04 2.71 2.56 3h1tA1 ASP 85 HB3 -0.97 0.08 0.16 -0.04 2.70 1.94 3h1tA1 PHE 86 H 0.11 0.28 -0.91 -0.55 8.34 7.26 3h1tA1 PHE 86 HA 0.01 0.30 0.74 -0.75 4.62 4.91 3h1tA1 PHE 86 HB2 -0.02 0.09 -0.33 -0.04 3.15 2.85 3h1tA1 PHE 86 HB3 0.07 -0.25 0.06 -0.04 3.06 2.89 3h1tA1 PHE 86 HD2 0.12 -0.05 -0.05 -0.04 7.28 7.26 3h1tA1 PHE 86 HE2 0.20 -0.02 -0.04 -0.04 7.38 7.48 3h1tA1 PHE 86 HZ 0.19 -0.03 -0.05 -0.04 7.32 7.39 3h1tA1 PRO 87 HA 0.03 -0.03 0.56 -0.51 4.44 4.49 3h1tA1 PRO 87 HB2 -0.12 0.01 -0.04 -0.04 2.28 2.09 3h1tA1 PRO 87 HB3 -0.13 -0.01 0.03 -0.04 2.02 1.86 3h1tA1 PRO 87 HG2 -0.18 0.10 0.01 -0.04 2.03 1.92 3h1tA1 PRO 87 HG3 -0.08 0.04 -0.01 -0.04 2.03 1.94 3h1tA1 PRO 87 HD2 -0.16 0.23 0.01 -0.04 3.68 3.73 3h1tA1 PRO 87 HD3 -0.03 0.13 -0.11 -0.04 3.65 3.60 3h1tA1 ILE 88 H 0.10 0.49 0.48 -0.55 8.25 8.76 3h1tA1 ILE 88 HA 0.12 0.25 0.89 -0.75 4.18 4.69 3h1tA1 ILE 88 HB 0.49 0.08 -0.18 -0.04 1.89 2.24 3h1tA1 ILE 88 HG12 0.56 -0.10 -0.07 -0.04 1.49 1.84 3h1tA1 ILE 88 HG13 0.45 0.04 0.14 -0.04 1.21 1.80 3h1tA1 ILE 88 HG23 0.50 0.00 -0.11 -0.04 0.93 1.28 3h1tA1 ILE 88 HD13 0.48 0.01 -0.16 -0.04 0.88 1.17 3h1tA1 ALA 89 H 0.04 0.34 0.40 -0.55 8.40 8.63 3h1tA1 ALA 89 HA 0.19 0.21 0.80 -0.75 4.34 4.78 3h1tA1 ALA 89 HB3 0.21 -0.01 -0.06 -0.04 1.41 1.50 3h1tA1 VAL 90 H 0.18 0.45 0.32 -0.55 8.24 8.64 3h1tA1 VAL 90 HA 0.00 0.21 0.96 -0.75 4.13 4.55 3h1tA1 VAL 90 HB 0.01 0.05 -0.19 -0.04 2.12 1.95 3h1tA1 VAL 90 HG13 0.14 -0.01 -0.01 -0.04 0.97 1.05 3h1tA1 VAL 90 HG23 0.00 0.02 0.08 -0.04 0.95 1.02 3h1tA1 VAL 91 H 0.08 0.53 0.30 -0.55 8.24 8.60 3h1tA1 VAL 91 HA 0.22 0.29 1.22 -0.75 4.13 5.10 3h1tA1 VAL 91 HB 0.09 -0.08 -0.02 -0.04 2.12 2.06 3h1tA1 VAL 91 HG13 0.12 -0.02 -0.32 -0.04 0.97 0.72 3h1tA1 VAL 91 HG23 -0.19 0.01 -0.31 -0.04 0.95 0.42 3h1tA1 GLU 92 H 0.19 0.79 0.43 -0.55 8.60 9.46 3h1tA1 GLU 92 HA 0.16 0.05 1.02 -0.75 4.29 4.77 3h1tA1 GLU 92 HB2 0.17 0.07 0.27 -0.04 2.09 2.56 3h1tA1 GLU 92 HB3 0.13 -0.05 0.18 -0.04 1.99 2.20 3h1tA1 GLU 92 HG2 0.32 0.00 -0.04 -0.04 2.34 2.58 3h1tA1 GLU 92 HG3 0.18 -0.02 -0.01 -0.04 2.34 2.45 3h1tA1 ALA 93 H 0.14 0.11 0.20 -0.55 8.40 8.31 3h1tA1 ALA 93 HA 0.12 0.28 0.99 -0.75 4.34 4.98 3h1tA1 ALA 93 HB3 0.20 -0.01 0.01 -0.04 1.41 1.57 3h1tA1 LYS 94 H 0.06 0.44 0.39 -0.55 8.42 8.76 3h1tA1 LYS 94 HA 0.05 0.10 0.73 -0.75 4.32 4.44 3h1tA1 LYS 94 HB2 0.02 0.05 -0.03 -0.04 1.87 1.86 3h1tA1 LYS 94 HB3 0.02 0.04 0.07 -0.04 1.79 1.87 3h1tA1 LYS 94 HG2 0.06 0.02 -0.47 -0.04 1.46 1.02 3h1tA1 LYS 94 HG3 0.03 -0.07 -0.09 -0.04 1.46 1.29 3h1tA1 LYS 94 HD2 0.03 -0.03 0.03 -0.04 1.69 1.68 3h1tA1 LYS 94 HD3 0.04 0.00 0.19 -0.04 1.68 1.87 3h1tA1 LYS 94 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 3h1tA1 LYS 94 HE3 0.06 0.06 0.02 -0.04 2.99 3.09 3h1tA1 PRO 95 HA 0.04 0.08 0.46 -0.51 4.44 4.51 3h1tA1 PRO 95 HB2 0.03 0.03 0.03 -0.04 2.28 2.32 3h1tA1 PRO 95 HB3 0.03 -0.08 0.02 -0.04 2.02 1.95 3h1tA1 PRO 95 HG2 0.02 -0.01 0.08 -0.04 2.03 2.08 3h1tA1 PRO 95 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 3h1tA1 PRO 95 HD2 0.03 0.14 0.24 -0.04 3.68 4.05 3h1tA1 PRO 95 HD3 0.03 0.07 0.19 -0.04 3.65 3.90 3h1tA1 GLU 96 H 0.03 0.13 0.22 -0.55 8.60 8.44 3h1tA1 GLU 96 HA -0.03 0.40 0.56 -0.75 4.29 4.47 3h1tA1 GLU 96 HB2 0.04 0.00 0.12 -0.04 2.09 2.22 3h1tA1 GLU 96 HB3 -0.11 0.02 0.27 -0.04 1.99 2.14 3h1tA1 GLU 96 HG2 0.06 -0.02 0.19 -0.04 2.34 2.53 3h1tA1 GLU 96 HG3 0.04 -0.05 0.22 -0.04 2.34 2.50 3h1tA1 ASN 97 H 0.04 0.03 -0.28 -0.55 8.53 7.77 3h1tA1 ASN 97 HA 0.06 0.10 0.47 -0.75 4.76 4.63 3h1tA1 ASN 97 HB2 0.02 0.02 0.01 -0.04 2.88 2.89 3h1tA1 ASN 97 HB3 0.03 0.01 0.09 -0.04 2.79 2.87 3h1tA1 ASN 97 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.93 3h1tA1 ASN 97 HD22 0.02 0.02 -0.09 -0.04 7.74 7.64 3h1tA1 SER 98 H 0.02 0.48 -0.30 -0.55 8.46 8.11 3h1tA1 SER 98 HA 0.02 0.18 0.89 -0.75 4.49 4.82 3h1tA1 SER 98 HB2 0.01 0.03 0.02 -0.04 3.95 3.97 3h1tA1 SER 98 HB3 0.01 -0.07 0.01 -0.04 3.93 3.84 3h1tA1 PRO 99 HA -0.01 0.04 0.41 -0.51 4.44 4.37 3h1tA1 PRO 99 HB2 0.00 -0.07 -0.05 -0.04 2.28 2.12 3h1tA1 PRO 99 HB3 0.01 0.07 0.09 -0.04 2.02 2.14 3h1tA1 PRO 99 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 3h1tA1 PRO 99 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 3h1tA1 PRO 99 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 3h1tA1 PRO 99 HD3 0.01 0.20 0.19 -0.04 3.65 4.01 3h1tA1 VAL 100 H -0.04 0.13 0.10 -0.55 8.24 7.89 3h1tA1 VAL 100 HA -0.03 0.15 0.25 -0.75 4.13 3.75 3h1tA1 VAL 100 HB -0.01 0.06 -0.25 -0.04 2.12 1.88 3h1tA1 VAL 100 HG13 -0.09 -0.02 -0.23 -0.04 0.97 0.59 3h1tA1 VAL 100 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.88 3h1tA1 GLY 101 H -0.00 0.09 -0.12 -0.55 8.43 7.84 3h1tA1 GLY 101 HA2 0.01 0.06 0.20 -0.51 4.01 3.77 3h1tA1 GLY 101 HA3 0.01 0.03 0.21 -0.51 4.01 3.75 3h1tA1 GLN 102 H 0.01 0.18 -1.13 -0.55 8.47 6.98 3h1tA1 GLN 102 HA 0.01 0.04 0.37 -0.75 4.36 4.03 3h1tA1 GLN 102 HB2 0.01 0.01 -0.01 -0.04 2.15 2.12 3h1tA1 GLN 102 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 3h1tA1 GLN 102 HG2 0.01 -0.01 -0.15 -0.04 2.40 2.21 3h1tA1 GLN 102 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.32 3h1tA1 GLN 102 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 3h1tA1 GLN 102 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 3h1tA1 GLY 103 H 0.03 0.26 -0.05 -0.55 8.43 8.12 3h1tA1 GLY 103 HA2 0.04 0.08 0.33 -0.51 4.01 3.96 3h1tA1 GLY 103 HA3 0.06 0.04 0.22 -0.51 4.01 3.82 3h1tA1 GLN 105 HA -0.08 -0.04 0.30 -0.75 4.36 3.78 3h1tA1 GLN 105 HB2 -0.03 0.06 0.08 -0.04 2.15 2.21 3h1tA1 GLN 105 HB3 -0.05 0.00 -0.03 -0.04 2.02 1.90 3h1tA1 GLN 105 HG2 -0.09 -0.01 0.05 -0.04 2.40 2.30 3h1tA1 GLN 105 HG3 -0.07 0.01 0.07 -0.04 2.39 2.36 3h1tA1 GLN 105 HE21 -0.04 -0.00 0.00 -0.04 6.97 6.90 3h1tA1 GLN 105 HE22 -0.06 0.00 0.01 -0.04 7.69 7.60 3h1tA1 GLN 106 H -0.01 0.26 -0.95 -0.55 8.47 7.23 3h1tA1 GLN 106 HA -0.11 0.06 0.43 -0.75 4.36 3.99 3h1tA1 GLN 106 HB2 -0.01 0.02 0.05 -0.04 2.15 2.17 3h1tA1 GLN 106 HB3 0.05 0.08 0.09 -0.04 2.02 2.19 3h1tA1 GLN 106 HG2 0.10 -0.00 0.01 -0.04 2.40 2.47 3h1tA1 GLN 106 HG3 0.15 -0.02 -0.17 -0.04 2.39 2.30 3h1tA1 GLN 106 HE21 -0.74 0.02 0.02 -0.04 6.97 6.22 3h1tA1 GLN 106 HE22 -1.53 -0.05 0.06 -0.04 7.69 6.13 3h1tA1 ALA 107 H 0.07 0.60 0.31 -0.55 8.40 8.83 3h1tA1 ALA 107 HA 0.30 0.04 0.48 -0.75 4.34 4.41 3h1tA1 ALA 107 HB3 0.14 -0.00 -0.01 -0.04 1.41 1.50 3h1tA1 LYS 108 H 0.02 0.17 -0.28 -0.55 8.42 7.77 3h1tA1 LYS 108 HA 0.18 0.06 0.36 -0.75 4.32 4.16 3h1tA1 LYS 108 HB2 -0.09 0.11 0.08 -0.04 1.87 1.93 3h1tA1 LYS 108 HB3 -0.07 0.03 -0.05 -0.04 1.79 1.66 3h1tA1 LYS 108 HG2 -0.32 0.00 -0.06 -0.04 1.46 1.04 3h1tA1 LYS 108 HG3 -0.11 -0.05 -0.10 -0.04 1.46 1.16 3h1tA1 LYS 108 HD2 -0.86 -0.02 -0.08 -0.04 1.69 0.68 3h1tA1 LYS 108 HD3 -0.30 0.05 -0.03 -0.04 1.68 1.35 3h1tA1 LYS 108 HE2 -0.34 0.02 -0.04 -0.04 2.99 2.59 3h1tA1 LYS 108 HE3 -0.77 0.00 -0.06 -0.04 2.99 2.12 3h1tA1 ASP 109 H -0.04 0.45 -0.32 -0.55 8.40 7.94 3h1tA1 ASP 109 HA -0.01 0.04 0.40 -0.75 4.63 4.30 3h1tA1 ASP 109 HB2 -0.11 0.19 0.16 -0.04 2.71 2.91 3h1tA1 ASP 109 HB3 -0.28 0.07 0.05 -0.04 2.70 2.50 3h1tA1 TYR 110 H 0.05 0.34 -0.30 -0.55 8.29 7.82 3h1tA1 TYR 110 HA 0.05 0.06 0.48 -0.75 4.56 4.39 3h1tA1 TYR 110 HB2 0.06 0.10 0.11 -0.04 3.06 3.29 3h1tA1 TYR 110 HB3 0.03 -0.03 -0.04 -0.04 2.98 2.90 3h1tA1 TYR 110 HD2 0.15 -0.02 -0.02 -0.04 7.15 7.21 3h1tA1 TYR 110 HE2 0.12 -0.09 -0.02 -0.04 6.85 6.82 3h1tA1 ALA 111 H 0.13 0.38 -0.25 -0.55 8.40 8.11 3h1tA1 ALA 111 HA 0.00 0.00 0.36 -0.75 4.34 3.95 3h1tA1 ALA 111 HB3 0.03 0.06 -0.02 -0.04 1.41 1.44 3h1tA1 GLU 112 H 0.01 0.55 -0.13 -0.55 8.60 8.49 3h1tA1 GLU 112 HA -0.11 0.08 0.38 -0.75 4.29 3.90 3h1tA1 GLU 112 HB2 0.03 0.05 0.13 -0.04 2.09 2.27 3h1tA1 GLU 112 HB3 0.04 -0.03 -0.00 -0.04 1.99 1.96 3h1tA1 GLU 112 HG2 0.05 -0.01 0.01 -0.04 2.34 2.34 3h1tA1 GLU 112 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 3h1tA1 ILE 113 H 0.07 0.35 -0.30 -0.55 8.25 7.82 3h1tA1 ILE 113 HA 0.19 0.05 0.44 -0.75 4.18 4.12 3h1tA1 ILE 113 HB 0.13 0.03 0.15 -0.04 1.89 2.16 3h1tA1 ILE 113 HG12 0.16 -0.05 0.03 -0.04 1.49 1.59 3h1tA1 ILE 113 HG13 0.09 0.09 0.07 -0.04 1.21 1.42 3h1tA1 ILE 113 HG23 0.19 -0.02 -0.16 -0.04 0.93 0.89 3h1tA1 ILE 113 HD13 0.11 -0.04 -0.04 -0.04 0.88 0.87 3h1tA1 LEU 114 H 0.01 0.53 -0.21 -0.55 8.37 8.15 3h1tA1 LEU 114 HA 0.12 0.06 0.58 -0.75 4.35 4.36 3h1tA1 LEU 114 HB2 -0.07 0.03 0.02 -0.04 1.64 1.58 3h1tA1 LEU 114 HB3 -0.10 -0.04 0.06 -0.04 1.64 1.53 3h1tA1 LEU 114 HG -0.33 0.01 -0.02 -0.04 1.64 1.26 3h1tA1 LEU 114 HD13 -0.20 -0.03 -0.09 -0.04 0.93 0.56 3h1tA1 LEU 114 HD23 -0.91 -0.01 -0.07 -0.04 0.89 -0.14 3h1tA1 GLY 115 H 0.02 0.23 -0.55 -0.55 8.43 7.59 3h1tA1 GLY 115 HA2 -0.05 0.03 0.25 -0.51 4.01 3.74 3h1tA1 GLY 115 HA3 -0.06 0.02 0.37 -0.51 4.01 3.83 3h1tA1 LEU 116 H -0.11 0.55 -0.02 -0.55 8.37 8.25 3h1tA1 LEU 116 HA -0.10 0.25 0.74 -0.75 4.35 4.49 3h1tA1 LEU 116 HB2 -0.05 -0.11 -0.05 -0.04 1.64 1.39 3h1tA1 LEU 116 HB3 0.01 0.02 -0.11 -0.04 1.64 1.52 3h1tA1 LEU 116 HG -0.06 0.01 -0.35 -0.04 1.64 1.20 3h1tA1 LEU 116 HD13 -0.04 -0.06 -0.29 -0.04 0.93 0.51 3h1tA1 LEU 116 HD23 -0.08 0.04 -0.45 -0.04 0.89 0.36 3h1tA1 LYS 117 H -0.16 0.27 0.18 -0.55 8.42 8.16 3h1tA1 LYS 117 HA -0.37 0.18 0.79 -0.75 4.32 4.17 3h1tA1 LYS 117 HB2 -0.37 0.11 0.12 -0.04 1.87 1.68 3h1tA1 LYS 117 HB3 -1.10 -0.12 0.08 -0.04 1.79 0.61 3h1tA1 LYS 117 HG2 -0.17 0.03 -0.03 -0.04 1.46 1.26 3h1tA1 LYS 117 HG3 -0.14 -0.11 -0.02 -0.04 1.46 1.15 3h1tA1 LYS 117 HD2 -0.19 0.05 -0.36 -0.04 1.69 1.15 3h1tA1 LYS 117 HD3 -0.11 0.08 -0.11 -0.04 1.68 1.50 3h1tA1 LYS 117 HE2 -0.03 0.08 -0.08 -0.04 2.99 2.91 3h1tA1 LYS 117 HE3 -0.03 -0.03 -0.09 -0.04 2.99 2.79 3h1tA1 PHE 118 H 0.00 0.23 0.06 -0.55 8.34 8.08 3h1tA1 PHE 118 HA 0.11 0.18 1.08 -0.75 4.62 5.24 3h1tA1 PHE 118 HB2 0.20 0.04 0.17 -0.04 3.15 3.52 3h1tA1 PHE 118 HB3 0.14 -0.02 0.03 -0.04 3.06 3.17 3h1tA1 PHE 118 HD2 0.13 0.12 0.05 -0.04 7.28 7.54 3h1tA1 PHE 118 HE2 0.11 0.00 -0.02 -0.04 7.38 7.43 3h1tA1 PHE 118 HZ 0.08 0.01 -0.12 -0.04 7.32 7.25 3h1tA1 ALA 119 H -0.03 0.56 0.33 -0.55 8.40 8.71 3h1tA1 ALA 119 HA 0.07 0.23 1.10 -0.75 4.34 4.99 3h1tA1 ALA 119 HB3 0.20 -0.01 -0.16 -0.04 1.41 1.39 3h1tA1 TYR 120 H 0.19 0.57 0.40 -0.55 8.29 8.91 3h1tA1 TYR 120 HA 0.13 0.39 1.20 -0.75 4.56 5.53 3h1tA1 TYR 120 HB2 0.18 -0.06 0.06 -0.04 3.06 3.20 3h1tA1 TYR 120 HB3 0.23 -0.01 -0.05 -0.04 2.98 3.10 3h1tA1 TYR 120 HD2 0.08 0.06 -0.20 -0.04 7.15 7.05 3h1tA1 TYR 120 HE2 0.11 -0.00 -0.15 -0.04 6.85 6.77 3h1tA1 SER 121 H 0.17 0.68 0.40 -0.55 8.46 9.15 3h1tA1 SER 121 HA 0.14 0.24 1.06 -0.75 4.49 5.18 3h1tA1 SER 121 HB2 0.08 0.00 -0.06 -0.04 3.95 3.93 3h1tA1 SER 121 HB3 0.06 -0.05 0.05 -0.04 3.93 3.95 3h1tA1 THR 122 H 0.10 0.68 0.40 -0.55 8.28 8.92 3h1tA1 THR 122 HA -0.01 0.17 0.87 -0.75 4.39 4.66 3h1tA1 THR 122 HB 0.09 0.03 -0.10 -0.04 4.32 4.30 3h1tA1 THR 122 HG23 0.19 -0.00 -0.11 -0.04 1.22 1.25 3h1tA1 ASN 123 H -0.14 0.31 0.16 -0.55 8.53 8.32 3h1tA1 ASN 123 HA -0.04 0.29 0.79 -0.75 4.76 5.05 3h1tA1 ASN 123 HB2 -0.13 0.17 0.09 -0.04 2.88 2.97 3h1tA1 ASN 123 HB3 -0.10 0.05 -0.17 -0.04 2.79 2.53 3h1tA1 ASN 123 HD21 -0.42 -0.13 0.00 -0.04 7.03 6.44 3h1tA1 ASN 123 HD22 -0.16 0.59 0.04 -0.04 7.74 8.17 3h1tA1 GLY 124 H -0.04 0.15 -0.12 -0.55 8.43 7.88 3h1tA1 GLY 124 HA2 0.06 -0.02 0.32 -0.51 4.01 3.87 3h1tA1 GLY 124 HA3 -0.27 0.16 0.81 -0.51 4.01 4.20 3h1tA1 HIS 125 H -0.38 0.28 -0.17 -0.55 8.41 7.61 3h1tA1 HIS 125 HA -0.04 0.21 0.67 -0.75 4.63 4.71 3h1tA1 HIS 125 HB2 -0.04 0.01 0.05 -0.04 3.26 3.24 3h1tA1 HIS 125 HB3 -0.16 0.00 0.07 -0.04 3.20 3.07 3h1tA1 HIS 125 HD2 -0.36 -0.03 0.15 -0.04 6.97 6.68 3h1tA1 HIS 125 HE1 -0.04 -0.02 -0.01 -0.04 7.75 7.64 3h1tA1 GLU 126 H -0.44 -0.05 -0.12 -0.55 8.60 7.45 3h1tA1 GLU 126 HA -0.08 0.34 0.97 -0.75 4.29 4.77 3h1tA1 GLU 126 HB2 -0.24 -0.08 0.03 -0.04 2.09 1.76 3h1tA1 GLU 126 HB3 -0.09 0.01 -0.03 -0.04 1.99 1.84 3h1tA1 GLU 126 HG2 -0.01 0.07 -0.02 -0.04 2.34 2.34 3h1tA1 GLU 126 HG3 0.02 -0.00 -0.26 -0.04 2.34 2.05 3h1tA1 ILE 127 H -0.09 0.30 0.17 -0.55 8.25 8.08 3h1tA1 ILE 127 HA -0.10 0.20 0.97 -0.75 4.18 4.50 3h1tA1 ILE 127 HB -0.23 0.05 0.01 -0.04 1.89 1.67 3h1tA1 ILE 127 HG12 -0.55 -0.00 -0.22 -0.04 1.49 0.67 3h1tA1 ILE 127 HG13 -0.25 -0.07 -0.85 -0.04 1.21 0.00 3h1tA1 ILE 127 HG23 -0.36 -0.00 -0.27 -0.04 0.93 0.26 3h1tA1 ILE 127 HD13 -0.77 0.02 -0.31 -0.04 0.88 -0.22 3h1tA1 LEU 128 H 0.04 0.85 0.35 -0.55 8.37 9.07 3h1tA1 LEU 128 HA 0.03 0.19 0.91 -0.75 4.35 4.73 3h1tA1 LEU 128 HB2 0.02 -0.05 -0.07 -0.04 1.64 1.50 3h1tA1 LEU 128 HB3 0.05 -0.02 -0.04 -0.04 1.64 1.59 3h1tA1 LEU 128 HG 0.01 -0.08 -0.17 -0.04 1.64 1.36 3h1tA1 LEU 128 HD13 0.03 -0.00 -0.23 -0.04 0.93 0.69 3h1tA1 LEU 128 HD23 0.03 0.04 -0.30 -0.04 0.89 0.63 3h1tA1 GLU 129 H 0.05 0.77 0.33 -0.55 8.60 9.21 3h1tA1 GLU 129 HA -0.09 0.34 1.22 -0.75 4.29 5.01 3h1tA1 GLU 129 HB2 0.31 -0.04 -0.07 -0.04 2.09 2.26 3h1tA1 GLU 129 HB3 0.08 0.02 0.10 -0.04 1.99 2.16 3h1tA1 GLU 129 HG2 -0.06 -0.03 -0.44 -0.04 2.34 1.77 3h1tA1 GLU 129 HG3 -0.40 0.03 -0.06 -0.04 2.34 1.88 3h1tA1 PHE 130 H -0.07 0.71 0.34 -0.55 8.34 8.76 3h1tA1 PHE 130 HA -0.10 0.26 1.01 -0.75 4.62 5.03 3h1tA1 PHE 130 HB2 -0.11 -0.02 -0.07 -0.04 3.15 2.91 3h1tA1 PHE 130 HB3 -0.15 -0.06 0.08 -0.04 3.06 2.89 3h1tA1 PHE 130 HD2 -0.55 -0.05 -0.24 -0.04 7.28 6.40 3h1tA1 PHE 130 HE2 -0.79 0.04 -0.16 -0.04 7.38 6.43 3h1tA1 PHE 130 HZ -0.25 0.04 -0.08 -0.04 7.32 6.99 3h1tA1 ASP 131 H -0.66 0.57 0.13 -0.55 8.40 7.90 3h1tA1 ASP 131 HA -0.01 0.25 1.05 -0.75 4.63 5.16 3h1tA1 ASP 131 HB2 0.04 0.04 0.01 -0.04 2.71 2.76 3h1tA1 ASP 131 HB3 -0.15 -0.06 0.22 -0.04 2.70 2.67 3h1tA1 TYR 132 H 0.10 0.65 0.25 -0.55 8.29 8.75 3h1tA1 TYR 132 HA -0.02 0.04 0.45 -0.75 4.56 4.27 3h1tA1 TYR 132 HB2 -0.16 0.06 0.19 -0.04 3.06 3.11 3h1tA1 TYR 132 HB3 -0.01 0.05 0.06 -0.04 2.98 3.04 3h1tA1 TYR 132 HD2 0.06 0.07 -0.14 -0.04 7.15 7.10 3h1tA1 TYR 132 HE2 0.07 -0.05 -0.13 -0.04 6.85 6.71 3h1tA1 THR 133 H -0.08 0.08 -0.18 -0.55 8.28 7.55 3h1tA1 THR 133 HA 0.01 0.19 0.44 -0.75 4.39 4.28 3h1tA1 THR 133 HB 0.04 0.06 0.09 -0.04 4.32 4.48 3h1tA1 THR 133 HG23 -0.05 0.03 -0.02 -0.04 1.22 1.13 3h1tA1 THR 134 H -0.10 0.06 -0.26 -0.55 8.28 7.43 3h1tA1 THR 134 HA -0.03 0.31 1.03 -0.75 4.39 4.95 3h1tA1 THR 134 HB -0.04 0.01 0.08 -0.04 4.32 4.32 3h1tA1 THR 134 HG23 0.01 0.00 -0.12 -0.04 1.22 1.07 3h1tA1 GLY 135 H -0.30 0.61 0.19 -0.55 8.43 8.38 3h1tA1 GLY 135 HA2 -0.37 0.01 0.30 -0.51 4.01 3.44 3h1tA1 GLY 135 HA3 -0.09 0.11 0.50 -0.51 4.01 4.01 3h1tA1 GLU 136 H -0.27 -0.01 -0.26 -0.55 8.60 7.51 3h1tA1 GLU 136 HA -0.11 0.15 0.69 -0.75 4.29 4.27 3h1tA1 GLU 136 HB2 -0.11 -0.07 0.03 -0.04 2.09 1.90 3h1tA1 GLU 136 HB3 -0.07 0.01 -0.10 -0.04 1.99 1.80 3h1tA1 GLU 136 HG2 -0.04 0.01 -0.03 -0.04 2.34 2.24 3h1tA1 GLU 136 HG3 -0.07 0.13 -0.17 -0.04 2.34 2.19 3h1tA1 GLU 137 H -0.03 0.21 0.19 -0.55 8.60 8.43 3h1tA1 GLU 137 HA -0.03 0.42 1.15 -0.75 4.29 5.07 3h1tA1 GLU 137 HB2 0.25 0.02 -0.02 -0.04 2.09 2.29 3h1tA1 GLU 137 HB3 0.07 -0.05 0.14 -0.04 1.99 2.12 3h1tA1 GLU 137 HG2 0.07 -0.06 -0.21 -0.04 2.34 2.10 3h1tA1 GLU 137 HG3 0.17 0.05 -0.13 -0.04 2.34 2.39 3h1tA1 GLN 138 H 0.01 0.59 0.33 -0.55 8.47 8.85 3h1tA1 GLN 138 HA 0.01 0.08 0.70 -0.75 4.36 4.39 3h1tA1 GLN 138 HB2 0.01 0.03 0.09 -0.04 2.15 2.23 3h1tA1 GLN 138 HB3 -0.00 0.08 -0.25 -0.04 2.02 1.80 3h1tA1 GLN 138 HG2 -0.01 -0.01 -0.14 -0.04 2.40 2.20 3h1tA1 GLN 138 HG3 0.02 0.05 -0.25 -0.04 2.39 2.16 3h1tA1 GLN 138 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.86 3h1tA1 GLN 138 HE22 0.02 -0.01 -0.10 -0.04 7.69 7.55 3h1tA1 LEU 139 H 0.01 0.12 0.20 -0.55 8.37 8.15 3h1tA1 LEU 139 HA 0.00 0.32 0.92 -0.75 4.35 4.84 3h1tA1 LEU 139 HB2 0.00 -0.03 0.16 -0.04 1.64 1.73 3h1tA1 LEU 139 HB3 -0.01 0.07 0.08 -0.04 1.64 1.74 3h1tA1 LEU 139 HG 0.00 -0.06 0.01 -0.04 1.64 1.55 3h1tA1 LEU 139 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 3h1tA1 LEU 139 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 3h1tA1 LEU 140 H -0.03 0.51 0.36 -0.55 8.37 8.65 3h1tA1 LEU 140 HA -0.00 0.19 0.96 -0.75 4.35 4.74 3h1tA1 LEU 140 HB2 -0.09 -0.01 -0.04 -0.04 1.64 1.46 3h1tA1 LEU 140 HB3 -0.02 0.02 0.13 -0.04 1.64 1.73 3h1tA1 LEU 140 HG 0.06 0.01 -0.17 -0.04 1.64 1.50 3h1tA1 LEU 140 HD13 0.14 -0.00 -0.06 -0.04 0.93 0.97 3h1tA1 LEU 140 HD23 0.04 0.03 -0.18 -0.04 0.89 0.74 3h1tA1 SER 141 H -0.02 0.17 0.15 -0.55 8.46 8.22 3h1tA1 SER 141 HA -0.02 0.13 0.60 -0.75 4.49 4.44 3h1tA1 SER 141 HB2 -0.00 0.02 0.13 -0.04 3.95 4.05 3h1tA1 SER 141 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 3h1tA1 ARG 142 H -0.07 0.13 -0.22 -0.55 8.46 7.75 3h1tA1 ARG 142 HA -0.14 0.08 0.26 -0.75 4.34 3.79 3h1tA1 ARG 142 HB2 0.04 0.05 0.04 -0.04 1.90 2.00 3h1tA1 ARG 142 HB3 0.01 0.21 0.05 -0.04 1.80 2.03 3h1tA1 ARG 142 HG2 0.01 -0.07 -0.37 -0.04 1.67 1.20 3h1tA1 ARG 142 HG3 0.01 -0.06 -0.26 -0.04 1.67 1.32 3h1tA1 ARG 142 HD2 0.04 0.05 -0.10 -0.04 3.22 3.17 3h1tA1 ARG 142 HD3 0.02 -0.06 -0.11 -0.04 3.22 3.03 3h1tA1 PHE 143 H 0.06 0.16 0.02 -0.55 8.34 8.02 3h1tA1 PHE 143 HA -0.12 0.05 0.47 -0.75 4.62 4.26 3h1tA1 PHE 143 HB2 0.03 0.05 0.01 -0.04 3.15 3.20 3h1tA1 PHE 143 HB3 -0.05 0.16 -0.07 -0.04 3.06 3.07 3h1tA1 PHE 143 HD2 -0.42 0.05 -0.19 -0.04 7.28 6.69 3h1tA1 PHE 143 HE2 -0.19 -0.01 -0.14 -0.04 7.38 7.00 3h1tA1 PHE 143 HZ -0.14 -0.08 -0.16 -0.04 7.32 6.91 3h1tA1 PRO 144 HA 0.11 0.03 0.42 -0.51 4.44 4.49 3h1tA1 PRO 144 HB2 0.21 0.03 -0.09 -0.04 2.28 2.39 3h1tA1 PRO 144 HB3 0.09 -0.03 0.03 -0.04 2.02 2.07 3h1tA1 PRO 144 HG2 0.24 0.02 -0.01 -0.04 2.03 2.24 3h1tA1 PRO 144 HG3 0.12 0.05 0.00 -0.04 2.03 2.17 3h1tA1 PRO 144 HD2 -0.07 0.08 0.09 -0.04 3.68 3.74 3h1tA1 PRO 144 HD3 0.02 0.12 0.17 -0.04 3.65 3.91 3h1tA1 THR 145 H 0.05 -0.02 0.17 -0.55 8.28 7.93 3h1tA1 THR 145 HA -0.22 0.49 0.70 -0.75 4.39 4.60 3h1tA1 THR 145 HB -0.23 0.13 0.18 -0.04 4.32 4.35 3h1tA1 THR 145 HG23 -0.03 0.04 0.05 -0.04 1.22 1.23 3h1tA1 PRO 146 HA -0.70 0.05 0.35 -0.51 4.44 3.62 3h1tA1 PRO 146 HB2 -0.35 -0.01 0.09 -0.04 2.28 1.97 3h1tA1 PRO 146 HB3 -0.35 0.10 0.09 -0.04 2.02 1.81 3h1tA1 PRO 146 HG2 -0.84 0.29 -0.01 -0.04 2.03 1.43 3h1tA1 PRO 146 HG3 -2.84 0.01 -0.05 -0.04 2.03 -0.90 3h1tA1 PRO 146 HD2 -0.66 0.10 0.21 -0.04 3.68 3.29 3h1tA1 PRO 146 HD3 -1.69 0.27 0.05 -0.04 3.65 2.24 3h1tA1 ASP 147 H -0.15 0.17 -0.20 -0.55 8.40 7.66 3h1tA1 ASP 147 HA 0.10 0.12 0.39 -0.75 4.63 4.49 3h1tA1 ASP 147 HB2 -0.01 0.08 0.07 -0.04 2.71 2.80 3h1tA1 ASP 147 HB3 -0.03 -0.05 0.03 -0.04 2.70 2.61 3h1tA1 GLU 148 H -0.04 0.08 -0.22 -0.55 8.60 7.87 3h1tA1 GLU 148 HA -0.01 0.07 0.38 -0.75 4.29 3.98 3h1tA1 GLU 148 HB2 0.01 0.04 0.15 -0.04 2.09 2.25 3h1tA1 GLU 148 HB3 0.00 0.03 0.02 -0.04 1.99 1.99 3h1tA1 GLU 148 HG2 -0.00 0.05 0.03 -0.04 2.34 2.37 3h1tA1 GLU 148 HG3 -0.02 -0.03 0.09 -0.04 2.34 2.34 3h1tA1 LEU 149 H 0.02 0.54 -0.17 -0.55 8.37 8.21 3h1tA1 LEU 149 HA -0.32 0.01 0.42 -0.75 4.35 3.71 3h1tA1 LEU 149 HB2 0.19 0.13 0.02 -0.04 1.64 1.95 3h1tA1 LEU 149 HB3 -0.25 0.01 -0.07 -0.04 1.64 1.29 3h1tA1 LEU 149 HG 0.25 0.09 -0.18 -0.04 1.64 1.75 3h1tA1 LEU 149 HD13 0.16 0.00 -0.15 -0.04 0.93 0.90 3h1tA1 LEU 149 HD23 -0.53 -0.03 -0.08 -0.04 0.89 0.21 3h1tA1 PHE 150 H 0.06 0.57 -0.11 -0.55 8.34 8.31 3h1tA1 PHE 150 HA -0.09 0.05 0.44 -0.75 4.62 4.27 3h1tA1 PHE 150 HB2 -0.97 0.07 0.11 -0.04 3.15 2.32 3h1tA1 PHE 150 HB3 -0.46 0.04 0.09 -0.04 3.06 2.68 3h1tA1 PHE 150 HD2 -0.30 -0.01 -0.04 -0.04 7.28 6.88 3h1tA1 PHE 150 HE2 -0.40 0.03 -0.07 -0.04 7.38 6.90 3h1tA1 PHE 150 HZ -0.24 0.07 -0.05 -0.04 7.32 7.05 3h1tA1 LYS 151 H -0.01 0.48 -0.29 -0.55 8.42 8.04 3h1tA1 LYS 151 HA -0.16 0.05 0.48 -0.75 4.32 3.94 3h1tA1 LYS 151 HB2 -0.02 0.12 0.14 -0.04 1.87 2.08 3h1tA1 LYS 151 HB3 -0.03 -0.07 0.02 -0.04 1.79 1.67 3h1tA1 LYS 151 HG2 0.02 0.02 0.04 -0.04 1.46 1.50 3h1tA1 LYS 151 HG3 0.00 -0.07 -0.05 -0.04 1.46 1.30 3h1tA1 LYS 151 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 3h1tA1 LYS 151 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 3h1tA1 LYS 151 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 3h1tA1 LYS 151 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3h1tA1 ARG 152 H -0.01 0.36 -0.24 -0.55 8.46 8.02 3h1tA1 ARG 152 HA 0.05 0.02 0.51 -0.75 4.34 4.17 3h1tA1 ARG 152 HB2 0.09 0.18 0.21 -0.04 1.90 2.34 3h1tA1 ARG 152 HB3 0.29 -0.08 -0.00 -0.04 1.80 1.97 3h1tA1 ARG 152 HG2 0.05 -0.05 0.02 -0.04 1.67 1.65 3h1tA1 ARG 152 HG3 -0.01 0.23 0.04 -0.04 1.67 1.88 3h1tA1 ARG 152 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 3h1tA1 ARG 152 HD3 0.14 -0.05 -0.02 -0.04 3.22 3.25 3h1tA1 LEU 153 H 0.12 0.60 -0.04 -0.55 8.37 8.51 3h1tA1 LEU 153 HA 0.17 0.00 0.43 -0.75 4.35 4.19 3h1tA1 LEU 153 HB2 0.40 0.07 0.13 -0.04 1.64 2.19 3h1tA1 LEU 153 HB3 0.03 0.08 0.15 -0.04 1.64 1.86 3h1tA1 LEU 153 HG 0.37 0.00 0.02 -0.04 1.64 1.99 3h1tA1 LEU 153 HD13 0.23 0.02 -0.14 -0.04 0.93 1.00 3h1tA1 LEU 153 HD23 0.08 -0.02 0.05 -0.04 0.89 0.96 3h1tA1 CYS 154 H -0.27 0.58 -0.12 -0.55 8.50 8.14 3h1tA1 CYS 154 HA -0.14 0.08 0.38 -0.75 4.58 4.15 3h1tA1 CYS 154 HB2 -0.32 0.02 0.11 -0.04 2.97 2.74 3h1tA1 CYS 154 HB3 -0.23 0.05 0.05 -0.04 2.97 2.81 3h1tA1 GLY 155 H -0.06 0.34 -0.38 -0.55 8.43 7.78 3h1tA1 GLY 155 HA2 -0.03 0.00 0.41 -0.51 4.01 3.88 3h1tA1 GLY 155 HA3 -0.01 0.05 0.32 -0.51 4.01 3.86 3h1tA1 ASP 156 H 0.02 0.47 -0.09 -0.55 8.40 8.26 3h1tA1 ASP 156 HA 0.02 0.04 0.51 -0.75 4.63 4.44 3h1tA1 ASP 156 HB2 0.04 -0.05 0.15 -0.04 2.71 2.81 3h1tA1 ASP 156 HB3 0.03 0.07 0.10 -0.04 2.70 2.87 3h1tA1 GLU 157 H 0.00 0.31 -0.27 -0.55 8.60 8.10 3h1tA1 GLU 157 HA 0.02 0.08 0.57 -0.75 4.29 4.21 3h1tA1 GLU 157 HB2 0.01 0.26 0.12 -0.04 2.09 2.44 3h1tA1 GLU 157 HB3 0.01 -0.02 -0.11 -0.04 1.99 1.83 3h1tA1 GLU 157 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.28 3h1tA1 GLU 157 HG3 0.03 0.02 0.01 -0.04 2.34 2.35 3h1tA1 GLY 158 H -0.01 0.19 -0.45 -0.55 8.43 7.62 3h1tA1 GLY 158 HA2 -0.00 -0.05 0.30 -0.51 4.01 3.74 3h1tA1 GLY 158 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 3h1tA1 ILE 159 H -0.04 0.36 0.04 -0.55 8.25 8.06 3h1tA1 ILE 159 HA 0.00 0.21 0.90 -0.75 4.18 4.54 3h1tA1 ILE 159 HB -0.08 -0.09 0.04 -0.04 1.89 1.72 3h1tA1 ILE 159 HG12 0.01 0.07 -0.14 -0.04 1.49 1.39 3h1tA1 ILE 159 HG13 -0.00 0.10 -0.66 -0.04 1.21 0.60 3h1tA1 ILE 159 HG23 -0.02 0.00 -0.22 -0.04 0.93 0.65 3h1tA1 ILE 159 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.73 3h1tA1 LYS 160 H 0.01 0.25 0.09 -0.55 8.42 8.22 3h1tA1 LYS 160 HA -0.00 0.06 0.40 -0.75 4.32 4.03 3h1tA1 LYS 160 HB2 0.02 -0.05 0.06 -0.04 1.87 1.87 3h1tA1 LYS 160 HB3 0.01 -0.08 0.14 -0.04 1.79 1.82 3h1tA1 LYS 160 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 3h1tA1 LYS 160 HG3 0.03 0.14 0.12 -0.04 1.46 1.70 3h1tA1 LYS 160 HD2 0.04 0.03 0.05 -0.04 1.69 1.77 3h1tA1 LYS 160 HD3 0.02 -0.07 0.04 -0.04 1.68 1.63 3h1tA1 LYS 160 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 3h1tA1 LYS 160 HE3 0.05 0.18 0.06 -0.04 2.99 3.23 3h1tA1 ASP 161 H 0.00 0.14 0.18 -0.55 8.40 8.17 3h1tA1 ASP 161 HA 0.01 0.14 0.42 -0.75 4.63 4.44 3h1tA1 ASP 161 HB2 0.01 -0.03 0.13 -0.04 2.71 2.78 3h1tA1 ASP 161 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 3h1tA1 GLU 162 H 0.02 0.06 -0.16 -0.55 8.60 7.97 3h1tA1 GLU 162 HA 0.03 0.08 0.39 -0.75 4.29 4.03 3h1tA1 GLU 162 HB2 0.03 0.02 0.01 -0.04 2.09 2.10 3h1tA1 GLU 162 HB3 0.02 0.11 0.06 -0.04 1.99 2.14 3h1tA1 GLU 162 HG2 0.00 0.08 0.04 -0.04 2.34 2.42 3h1tA1 GLU 162 HG3 0.01 -0.01 0.04 -0.04 2.34 2.35 3h1tA1 ASP 163 H 0.03 0.28 -0.51 -0.55 8.40 7.65 3h1tA1 ASP 163 HA 0.07 0.21 0.76 -0.75 4.63 4.92 3h1tA1 ASP 163 HB2 0.03 0.07 0.02 -0.04 2.71 2.79 3h1tA1 ASP 163 HB3 0.05 0.01 0.14 -0.04 2.70 2.85 3h1tA1 LEU 164 H 0.04 0.42 -0.31 -0.55 8.37 7.97 3h1tA1 LEU 164 HA 0.07 0.08 0.38 -0.75 4.35 4.13 3h1tA1 LEU 164 HB2 0.06 0.09 0.10 -0.04 1.64 1.85 3h1tA1 LEU 164 HB3 0.15 -0.04 -0.02 -0.04 1.64 1.69 3h1tA1 LEU 164 HG 0.02 0.06 0.07 -0.04 1.64 1.75 3h1tA1 LEU 164 HD13 0.08 -0.02 0.01 -0.04 0.93 0.96 3h1tA1 LEU 164 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.75 3h1tA1 ASP 165 H 0.04 0.22 -0.25 -0.55 8.40 7.86 3h1tA1 ASP 165 HA 0.01 0.08 0.40 -0.75 4.63 4.37 3h1tA1 ASP 165 HB2 0.02 0.13 -0.03 -0.04 2.71 2.79 3h1tA1 ASP 165 HB3 0.00 0.02 0.04 -0.04 2.70 2.73 3h1tA1 THR 166 H 0.04 0.17 -0.40 -0.55 8.28 7.55 3h1tA1 THR 166 HA 0.03 0.19 0.61 -0.75 4.39 4.47 3h1tA1 THR 166 HB 0.03 0.06 0.08 -0.04 4.32 4.45 3h1tA1 THR 166 HG23 -0.01 0.01 -0.09 -0.04 1.22 1.10 3h1tA1 LEU 167 H 0.03 0.41 -0.06 -0.55 8.37 8.20 3h1tA1 LEU 167 HA 0.05 0.04 0.24 -0.75 4.35 3.93 3h1tA1 LEU 167 HB2 0.04 0.04 0.07 -0.04 1.64 1.75 3h1tA1 LEU 167 HB3 0.06 0.05 0.05 -0.04 1.64 1.76 3h1tA1 LEU 167 HG 0.17 0.02 -0.07 -0.04 1.64 1.71 3h1tA1 LEU 167 HD13 0.11 0.00 -0.05 -0.04 0.93 0.95 3h1tA1 LEU 167 HD23 0.11 -0.02 -0.08 -0.04 0.89 0.85 3h1tA1 LEU 168 H 0.00 0.22 -0.55 -0.55 8.37 7.50 3h1tA1 LEU 168 HA -0.05 0.16 0.67 -0.75 4.35 4.37 3h1tA1 LEU 168 HB2 -0.06 0.03 -0.05 -0.04 1.64 1.53 3h1tA1 LEU 168 HB3 -0.12 -0.13 0.03 -0.04 1.64 1.39 3h1tA1 LEU 168 HG -0.05 0.15 -0.07 -0.04 1.64 1.63 3h1tA1 LEU 168 HD13 -0.19 -0.04 -0.09 -0.04 0.93 0.57 3h1tA1 LEU 168 HD23 -0.68 -0.00 -0.18 -0.04 0.89 -0.01 3h1tA1 SER 169 H 0.01 0.32 -0.54 -0.55 8.46 7.71 3h1tA1 SER 169 HA -0.00 -0.05 0.40 -0.75 4.49 4.08 3h1tA1 SER 169 HB2 0.00 0.04 0.26 -0.04 3.95 4.21 3h1tA1 SER 169 HB3 0.03 0.00 0.13 -0.04 3.93 4.05 3h1tA1 PRO 170 HA -0.02 -0.06 0.42 -0.51 4.44 4.27 3h1tA1 PRO 170 HB2 0.16 0.04 0.06 -0.04 2.28 2.50 3h1tA1 PRO 170 HB3 0.09 -0.09 0.12 -0.04 2.02 2.09 3h1tA1 PRO 170 HG2 0.04 -0.05 0.09 -0.04 2.03 2.06 3h1tA1 PRO 170 HG3 0.01 0.01 0.12 -0.04 2.03 2.12 3h1tA1 PRO 170 HD2 0.04 0.07 0.17 -0.04 3.68 3.92 3h1tA1 PRO 170 HD3 0.00 0.14 0.23 -0.04 3.65 3.97 3h1tA1 TYR 171 H -0.04 -0.01 0.12 -0.55 8.29 7.81 3h1tA1 TYR 171 HA 0.07 0.15 0.49 -0.75 4.56 4.51 3h1tA1 TYR 171 HB2 -0.53 -0.09 -0.08 -0.04 3.06 2.32 3h1tA1 TYR 171 HB3 -0.36 -0.02 0.02 -0.04 2.98 2.58 3h1tA1 TYR 171 HD2 0.04 0.01 -0.02 -0.04 7.15 7.14 3h1tA1 TYR 171 HE2 0.04 0.02 -0.03 -0.04 6.85 6.84 3h1tA1 HIS 172 H -0.10 0.17 0.08 -0.55 8.41 8.02 3h1tA1 HIS 172 HA -0.25 0.13 0.71 -0.75 4.63 4.47 3h1tA1 HIS 172 HB2 -1.98 0.05 -0.01 -0.04 3.26 1.29 3h1tA1 HIS 172 HB3 -0.41 -0.03 0.12 -0.04 3.20 2.83 3h1tA1 HIS 172 HD2 -1.24 0.04 -0.01 -0.04 6.97 5.72 3h1tA1 HIS 172 HE1 -0.21 -0.04 -0.08 -0.04 7.75 7.38 3h1tA1 HIS 173 H -0.24 0.15 0.04 -0.55 8.41 7.81 3h1tA1 HIS 173 HA -0.06 0.34 1.16 -0.75 4.63 5.32 3h1tA1 HIS 173 HB2 -0.05 0.02 -0.01 -0.04 3.26 3.17 3h1tA1 HIS 173 HB3 -0.04 -0.05 -0.00 -0.04 3.20 3.07 3h1tA1 HIS 173 HD2 0.06 0.02 -0.13 -0.04 6.97 6.87 3h1tA1 HIS 173 HE1 0.17 0.10 -0.00 -0.04 7.75 7.96 3h1tA1 VAL 174 H 0.16 0.15 0.12 -0.55 8.24 8.12 3h1tA1 VAL 174 HA 0.02 0.05 0.22 -0.75 4.13 3.66 3h1tA1 VAL 174 HB -0.03 0.17 -0.02 -0.04 2.12 2.20 3h1tA1 VAL 174 HG13 -0.02 -0.00 0.04 -0.04 0.97 0.95 3h1tA1 VAL 174 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 3h1tA1 PRO 179 HA -0.16 -0.16 0.28 -0.51 4.44 3.88 3h1tA1 PRO 179 HB2 -0.29 -0.01 -0.13 -0.04 2.28 1.81 3h1tA1 PRO 179 HB3 -0.27 -0.03 0.01 -0.04 2.02 1.69 3h1tA1 PRO 179 HG2 -0.13 0.03 0.03 -0.04 2.03 1.91 3h1tA1 PRO 179 HG3 -0.78 0.02 -0.02 -0.04 2.03 1.21 3h1tA1 PRO 179 HD2 0.27 -0.02 0.06 -0.04 3.68 3.95 3h1tA1 PRO 179 HD3 -0.12 0.03 0.02 -0.04 3.65 3.54 3h1tA1 ARG 180 H -0.32 0.07 0.10 -0.55 8.46 7.76 3h1tA1 ARG 180 HA -0.04 0.15 0.43 -0.75 4.34 4.12 3h1tA1 ARG 180 HB2 -1.01 -0.07 0.11 -0.04 1.90 0.89 3h1tA1 ARG 180 HB3 -0.40 -0.01 0.17 -0.04 1.80 1.53 3h1tA1 ARG 180 HG2 -0.24 0.08 0.07 -0.04 1.67 1.53 3h1tA1 ARG 180 HG3 -0.30 -0.05 0.11 -0.04 1.67 1.39 3h1tA1 ARG 180 HD2 -0.59 0.02 0.07 -0.04 3.22 2.68 3h1tA1 ARG 180 HD3 -1.34 0.01 0.06 -0.04 3.22 1.91 3h1tA1 TYR 181 H 0.30 0.22 0.21 -0.55 8.29 8.47 3h1tA1 TYR 181 HA 0.04 0.15 0.40 -0.75 4.56 4.40 3h1tA1 TYR 181 HB2 0.07 0.06 0.09 -0.04 3.06 3.25 3h1tA1 TYR 181 HB3 0.25 0.03 0.19 -0.04 2.98 3.41 3h1tA1 TYR 181 HD2 0.32 0.12 0.00 -0.04 7.15 7.55 3h1tA1 TYR 181 HE2 0.49 0.13 0.02 -0.04 6.85 7.46 3h1tA1 TYR 182 H -0.94 0.08 -0.12 -0.55 8.29 6.77 3h1tA1 TYR 182 HA -0.36 0.19 0.48 -0.75 4.56 4.12 3h1tA1 TYR 182 HB2 -0.21 0.04 0.01 -0.04 3.06 2.85 3h1tA1 TYR 182 HB3 -0.88 0.04 0.06 -0.04 2.98 2.16 3h1tA1 TYR 182 HD2 -0.69 -0.01 -0.12 -0.04 7.15 6.29 3h1tA1 TYR 182 HE2 -0.58 0.09 0.00 -0.04 6.85 6.33 3h1tA1 GLN 183 H -0.97 0.12 -0.33 -0.55 8.47 6.75 3h1tA1 GLN 183 HA -0.22 0.05 0.38 -0.75 4.36 3.82 3h1tA1 GLN 183 HB2 -0.43 0.13 -0.04 -0.04 2.15 1.77 3h1tA1 GLN 183 HB3 -0.29 -0.01 -0.06 -0.04 2.02 1.62 3h1tA1 GLN 183 HG2 -0.33 0.05 0.00 -0.04 2.40 2.08 3h1tA1 GLN 183 HG3 -1.29 -0.06 0.02 -0.04 2.39 1.02 3h1tA1 GLN 183 HE21 -0.21 -0.06 0.08 -0.04 6.97 6.74 3h1tA1 GLN 183 HE22 -0.19 0.37 0.28 -0.04 7.69 8.11 3h1tA1 GLN 184 H -0.23 0.42 -0.35 -0.55 8.47 7.77 3h1tA1 GLN 184 HA -0.04 0.02 0.41 -0.75 4.36 3.99 3h1tA1 GLN 184 HB2 -0.01 0.16 0.10 -0.04 2.15 2.36 3h1tA1 GLN 184 HB3 0.07 0.02 -0.03 -0.04 2.02 2.04 3h1tA1 GLN 184 HG2 0.19 -0.05 -0.02 -0.04 2.40 2.48 3h1tA1 GLN 184 HG3 -0.04 0.13 -0.13 -0.04 2.39 2.30 3h1tA1 GLN 184 HE21 0.18 -0.12 -0.03 -0.04 6.97 6.95 3h1tA1 GLN 184 HE22 0.11 0.60 -0.03 -0.04 7.69 8.33 3h1tA1 ILE 185 H -0.20 0.30 -0.24 -0.55 8.25 7.56 3h1tA1 ILE 185 HA -0.19 0.11 0.37 -0.75 4.18 3.71 3h1tA1 ILE 185 HB -0.98 0.03 0.10 -0.04 1.89 1.00 3h1tA1 ILE 185 HG12 -0.14 0.17 0.14 -0.04 1.49 1.62 3h1tA1 ILE 185 HG13 -0.13 -0.01 -0.10 -0.04 1.21 0.93 3h1tA1 ILE 185 HG23 -0.56 -0.00 -0.10 -0.04 0.93 0.23 3h1tA1 ILE 185 HD13 -0.06 -0.03 -0.14 -0.04 0.88 0.61 3h1tA1 ALA 186 H -0.27 0.48 -0.20 -0.55 8.40 7.86 3h1tA1 ALA 186 HA -0.02 0.01 0.26 -0.75 4.34 3.83 3h1tA1 ALA 186 HB3 0.09 0.01 0.02 -0.04 1.41 1.49 3h1tA1 ILE 187 H -0.07 0.68 -0.13 -0.55 8.25 8.18 3h1tA1 ILE 187 HA 0.00 -0.04 0.32 -0.75 4.18 3.71 3h1tA1 ILE 187 HB 0.01 0.09 0.13 -0.04 1.89 2.08 3h1tA1 ILE 187 HG12 -0.06 -0.02 0.06 -0.04 1.49 1.43 3h1tA1 ILE 187 HG13 -0.08 0.11 0.11 -0.04 1.21 1.31 3h1tA1 ILE 187 HG23 0.10 -0.01 -0.24 -0.04 0.93 0.74 3h1tA1 ILE 187 HD13 -0.30 -0.04 -0.16 -0.04 0.88 0.33 3h1tA1 ASN 188 H 0.01 0.70 -0.11 -0.55 8.53 8.58 3h1tA1 ASN 188 HA 0.08 0.04 0.46 -0.75 4.76 4.59 3h1tA1 ASN 188 HB2 -0.05 0.13 0.16 -0.04 2.88 3.08 3h1tA1 ASN 188 HB3 0.01 -0.06 0.03 -0.04 2.79 2.73 3h1tA1 ASN 188 HD21 -0.17 0.04 0.07 -0.04 7.03 6.93 3h1tA1 ASN 188 HD22 -0.35 -0.02 0.02 -0.04 7.74 7.35 3h1tA1 ARG 189 H -0.03 0.63 -0.12 -0.55 8.46 8.39 3h1tA1 ARG 189 HA 0.02 0.04 0.49 -0.75 4.34 4.14 3h1tA1 ARG 189 HB2 0.01 0.06 0.03 -0.04 1.90 1.96 3h1tA1 ARG 189 HB3 0.04 -0.06 0.05 -0.04 1.80 1.79 3h1tA1 ARG 189 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 3h1tA1 ARG 189 HG3 -0.08 0.26 0.08 -0.04 1.67 1.88 3h1tA1 ARG 189 HD2 0.05 0.02 -0.05 -0.04 3.22 3.19 3h1tA1 ARG 189 HD3 0.05 -0.02 0.06 -0.04 3.22 3.27 3h1tA1 ALA 190 H 0.01 0.46 -0.31 -0.55 8.40 8.01 3h1tA1 ALA 190 HA 0.02 0.02 0.47 -0.75 4.34 4.09 3h1tA1 ALA 190 HB3 0.01 0.04 0.05 -0.04 1.41 1.46 3h1tA1 VAL 191 H -0.02 0.58 0.01 -0.55 8.24 8.26 3h1tA1 VAL 191 HA -0.20 -0.01 0.33 -0.75 4.13 3.49 3h1tA1 VAL 191 HB 0.02 0.11 0.12 -0.04 2.12 2.32 3h1tA1 VAL 191 HG13 -0.08 0.01 -0.19 -0.04 0.97 0.67 3h1tA1 VAL 191 HG23 -0.01 0.07 0.05 -0.04 0.95 1.02 3h1tA1 GLN 192 H 0.00 0.50 -0.33 -0.55 8.47 8.09 3h1tA1 GLN 192 HA 0.00 -0.00 0.39 -0.75 4.36 3.99 3h1tA1 GLN 192 HB2 0.05 0.26 0.16 -0.04 2.15 2.57 3h1tA1 GLN 192 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 3h1tA1 GLN 192 HG2 0.03 0.02 -0.11 -0.04 2.40 2.30 3h1tA1 GLN 192 HG3 0.05 -0.06 -0.02 -0.04 2.39 2.33 3h1tA1 GLN 192 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.89 3h1tA1 GLN 192 HE22 0.10 0.02 -0.06 -0.04 7.69 7.72 3h1tA1 SER 193 H 0.00 0.54 -0.23 -0.55 8.46 8.23 3h1tA1 SER 193 HA 0.05 -0.00 0.40 -0.75 4.49 4.18 3h1tA1 SER 193 HB2 0.03 0.15 0.24 -0.04 3.95 4.33 3h1tA1 SER 193 HB3 0.08 -0.07 0.02 -0.04 3.93 3.92 3h1tA1 VAL 194 H -0.11 0.57 -0.18 -0.55 8.24 7.98 3h1tA1 VAL 194 HA -0.07 0.05 0.39 -0.75 4.13 3.74 3h1tA1 VAL 194 HB -0.53 0.13 0.08 -0.04 2.12 1.76 3h1tA1 VAL 194 HG13 -1.47 -0.02 -0.15 -0.04 0.97 -0.71 3h1tA1 VAL 194 HG23 -0.26 0.04 -0.05 -0.04 0.95 0.64 3h1tA1 LEU 195 H -0.15 0.51 -0.21 -0.55 8.37 7.98 3h1tA1 LEU 195 HA -0.02 -0.02 0.40 -0.75 4.35 3.96 3h1tA1 LEU 195 HB2 -0.02 0.15 0.12 -0.04 1.64 1.86 3h1tA1 LEU 195 HB3 0.01 -0.15 0.11 -0.04 1.64 1.56 3h1tA1 LEU 195 HG -0.16 0.53 0.12 -0.04 1.64 2.09 3h1tA1 LEU 195 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.78 3h1tA1 LEU 195 HD23 -0.13 -0.05 -0.03 -0.04 0.89 0.64 3h1tA1 GLN 196 H 0.04 0.38 -0.45 -0.55 8.47 7.89 3h1tA1 GLN 196 HA 0.06 0.12 0.68 -0.75 4.36 4.46 3h1tA1 GLN 196 HB2 0.07 0.01 0.09 -0.04 2.15 2.28 3h1tA1 GLN 196 HB3 0.06 -0.09 0.17 -0.04 2.02 2.11 3h1tA1 GLN 196 HG2 0.03 0.17 0.04 -0.04 2.40 2.60 3h1tA1 GLN 196 HG3 0.03 0.36 0.05 -0.04 2.39 2.79 3h1tA1 GLN 196 HE21 0.03 -0.16 0.03 -0.04 6.97 6.84 3h1tA1 GLN 196 HE22 0.03 0.66 0.16 -0.04 7.69 8.49 3h1tA1 GLY 197 H 0.21 0.43 -0.35 -0.55 8.43 8.18 3h1tA1 GLY 197 HA2 0.51 0.05 0.27 -0.51 4.01 4.33 3h1tA1 GLY 197 HA3 0.19 0.04 0.57 -0.51 4.01 4.29 3h1tA1 LYS 198 H 0.26 0.54 -0.00 -0.55 8.42 8.66 3h1tA1 LYS 198 HA 0.08 0.05 0.68 -0.75 4.32 4.37 3h1tA1 LYS 198 HB2 0.14 0.13 0.09 -0.04 1.87 2.18 3h1tA1 LYS 198 HB3 0.11 -0.05 -0.04 -0.04 1.79 1.78 3h1tA1 LYS 198 HG2 0.06 -0.02 0.02 -0.04 1.46 1.49 3h1tA1 LYS 198 HG3 0.08 0.04 -0.08 -0.04 1.46 1.45 3h1tA1 LYS 198 HD2 0.08 -0.03 0.06 -0.04 1.69 1.75 3h1tA1 LYS 198 HD3 0.06 -0.03 0.02 -0.04 1.68 1.70 3h1tA1 LYS 198 HE2 0.06 0.07 0.02 -0.04 2.99 3.10 3h1tA1 LYS 198 HE3 0.05 -0.04 0.01 -0.04 2.99 2.98 3h1tA1 LYS 199 H -0.07 0.23 0.12 -0.55 8.42 8.15 3h1tA1 LYS 199 HA -0.31 0.08 0.47 -0.75 4.32 3.80 3h1tA1 LYS 199 HB2 -0.18 -0.03 0.10 -0.04 1.87 1.72 3h1tA1 LYS 199 HB3 -0.23 0.03 0.11 -0.04 1.79 1.66 3h1tA1 LYS 199 HG2 -0.78 0.10 -0.04 -0.04 1.46 0.69 3h1tA1 LYS 199 HG3 -0.76 0.03 -0.12 -0.04 1.46 0.57 3h1tA1 LYS 199 HD2 -0.19 -0.07 0.02 -0.04 1.69 1.42 3h1tA1 LYS 199 HD3 -0.23 -0.01 0.03 -0.04 1.68 1.43 3h1tA1 LYS 199 HE2 -0.11 0.24 0.12 -0.04 2.99 3.19 3h1tA1 LYS 199 HE3 -0.12 -0.05 0.10 -0.04 2.99 2.88 3h1tA1 ARG 200 H 0.08 0.10 -0.69 -0.55 8.46 7.40 3h1tA1 ARG 200 HA 0.20 0.21 0.83 -0.75 4.34 4.82 3h1tA1 ARG 200 HB2 -0.07 -0.10 -0.43 -0.04 1.90 1.26 3h1tA1 ARG 200 HB3 -0.01 0.01 0.10 -0.04 1.80 1.86 3h1tA1 ARG 200 HG2 -0.36 0.23 0.05 -0.04 1.67 1.54 3h1tA1 ARG 200 HG3 0.09 -0.07 -0.03 -0.04 1.67 1.62 3h1tA1 ARG 200 HD2 -0.26 -0.14 -0.07 -0.04 3.22 2.72 3h1tA1 ARG 200 HD3 -0.03 0.21 0.08 -0.04 3.22 3.44 3h1tA1 SER 201 H 0.21 0.59 0.36 -0.55 8.46 9.08 3h1tA1 SER 201 HA 0.13 0.35 1.13 -0.75 4.49 5.34 3h1tA1 SER 201 HB2 0.08 -0.09 0.01 -0.04 3.95 3.92 3h1tA1 SER 201 HB3 0.08 -0.01 0.07 -0.04 3.93 4.03 3h1tA1 LEU 202 H 0.06 0.26 0.11 -0.55 8.37 8.26 3h1tA1 LEU 202 HA -0.15 0.32 1.08 -0.75 4.35 4.85 3h1tA1 LEU 202 HB2 0.00 0.02 -0.28 -0.04 1.64 1.34 3h1tA1 LEU 202 HB3 -0.04 0.01 -0.24 -0.04 1.64 1.33 3h1tA1 LEU 202 HG -0.18 -0.03 -0.30 -0.04 1.64 1.09 3h1tA1 LEU 202 HD13 -0.31 0.07 -0.15 -0.04 0.93 0.50 3h1tA1 LEU 202 HD23 -0.69 -0.02 -0.20 -0.04 0.89 -0.07 3h1tA1 ILE 203 H -0.07 0.67 0.42 -0.55 8.25 8.71 3h1tA1 ILE 203 HA 0.08 0.08 1.00 -0.75 4.18 4.59 3h1tA1 ILE 203 HB 0.04 0.02 0.01 -0.04 1.89 1.93 3h1tA1 ILE 203 HG12 0.09 0.02 -0.14 -0.04 1.49 1.42 3h1tA1 ILE 203 HG13 0.03 -0.05 -0.47 -0.04 1.21 0.68 3h1tA1 ILE 203 HG23 0.16 -0.02 -0.12 -0.04 0.93 0.91 3h1tA1 ILE 203 HD13 0.05 -0.01 -0.16 -0.04 0.88 0.72 3h1tA1 THR 204 H 0.08 0.56 0.25 -0.55 8.28 8.62 3h1tA1 THR 204 HA 0.08 0.57 0.91 -0.75 4.39 5.19 3h1tA1 THR 204 HB 0.13 -0.09 0.09 -0.04 4.32 4.41 3h1tA1 THR 204 HG23 0.14 -0.01 -0.38 -0.04 1.22 0.92 3h1tA1 ALA 206 HA 0.28 -0.01 0.32 -0.75 4.34 4.19 3h1tA1 ALA 206 HB3 0.02 -0.04 -0.09 -0.04 1.41 1.26 3h1tA1 THR 207 H 0.11 0.09 0.14 -0.55 8.28 8.08 3h1tA1 THR 207 HA 0.07 -0.09 0.49 -0.75 4.39 4.10 3h1tA1 THR 207 HB 0.04 -0.07 0.15 -0.04 4.32 4.40 3h1tA1 THR 207 HG23 0.04 0.02 0.13 -0.04 1.22 1.37 3h1tA1 GLY 208 H 0.06 -0.04 0.26 -0.55 8.43 8.16 3h1tA1 GLY 208 HA2 0.04 -0.06 0.36 -0.51 4.01 3.85 3h1tA1 GLY 208 HA3 0.05 0.24 0.63 -0.51 4.01 4.41 3h1tA1 THR 209 H 0.10 0.08 0.08 -0.55 8.28 8.00 3h1tA1 THR 209 HA 0.13 0.32 1.01 -0.75 4.39 5.10 3h1tA1 THR 209 HB 0.17 -0.11 0.06 -0.04 4.32 4.40 3h1tA1 THR 209 HG23 0.19 0.03 -0.24 -0.04 1.22 1.17 3h1tA1 GLY 210 H 0.07 -0.08 0.06 -0.55 8.43 7.93 3h1tA1 GLY 210 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 3h1tA1 GLY 210 HA3 -0.02 0.29 0.88 -0.51 4.01 4.64 3h1tA1 LYS 211 H 0.07 0.07 0.12 -0.55 8.42 8.13 3h1tA1 LYS 211 HA 0.08 0.17 0.32 -0.75 4.32 4.14 3h1tA1 LYS 211 HB2 0.10 -0.07 0.09 -0.04 1.87 1.94 3h1tA1 LYS 211 HB3 0.10 0.15 0.04 -0.04 1.79 2.03 3h1tA1 LYS 211 HG2 0.10 0.13 -0.07 -0.04 1.46 1.58 3h1tA1 LYS 211 HG3 0.09 -0.18 0.07 -0.04 1.46 1.39 3h1tA1 LYS 211 HD2 0.07 -0.02 0.01 -0.04 1.69 1.70 3h1tA1 LYS 211 HD3 0.07 0.21 -0.08 -0.04 1.68 1.84 3h1tA1 LYS 211 HE2 0.08 0.03 -0.17 -0.04 2.99 2.89 3h1tA1 LYS 211 HE3 0.10 0.11 -0.18 -0.04 2.99 2.98 3h1tA1 THR 212 H 0.06 0.03 -0.23 -0.55 8.28 7.60 3h1tA1 THR 212 HA 0.15 0.12 0.42 -0.75 4.39 4.32 3h1tA1 THR 212 HB 0.01 -0.00 0.02 -0.04 4.32 4.30 3h1tA1 THR 212 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 3h1tA1 VAL 213 H -0.03 0.11 -0.25 -0.55 8.24 7.52 3h1tA1 VAL 213 HA -0.09 0.08 0.40 -0.75 4.13 3.76 3h1tA1 VAL 213 HB -0.10 0.16 0.17 -0.04 2.12 2.31 3h1tA1 VAL 213 HG13 -0.15 0.01 -0.07 -0.04 0.97 0.71 3h1tA1 VAL 213 HG23 -0.12 -0.02 0.05 -0.04 0.95 0.83 3h1tA1 VAL 214 H -0.01 0.38 -0.21 -0.55 8.24 7.84 3h1tA1 VAL 214 HA -0.06 0.08 0.40 -0.75 4.13 3.79 3h1tA1 VAL 214 HB 0.04 0.12 0.10 -0.04 2.12 2.34 3h1tA1 VAL 214 HG13 0.03 0.00 -0.25 -0.04 0.97 0.72 3h1tA1 VAL 214 HG23 -0.04 0.05 0.00 -0.04 0.95 0.92 3h1tA1 ALA 215 H 0.10 0.53 -0.07 -0.55 8.40 8.42 3h1tA1 ALA 215 HA 0.15 0.04 0.29 -0.75 4.34 4.07 3h1tA1 ALA 215 HB3 0.30 0.01 0.04 -0.04 1.41 1.72 3h1tA1 PHE 216 H 0.12 0.55 -0.31 -0.55 8.34 8.15 3h1tA1 PHE 216 HA 0.11 -0.01 0.39 -0.75 4.62 4.36 3h1tA1 PHE 216 HB2 -0.85 -0.07 0.01 -0.04 3.15 2.19 3h1tA1 PHE 216 HB3 -0.31 0.12 0.14 -0.04 3.06 2.96 3h1tA1 PHE 216 HD2 -0.21 -0.02 -0.04 -0.04 7.28 6.97 3h1tA1 PHE 216 HE2 -0.41 -0.02 -0.02 -0.04 7.38 6.88 3h1tA1 PHE 216 HZ -1.33 -0.03 -0.04 -0.04 7.32 5.88 3h1tA1 GLN 217 H -0.01 0.55 -0.05 -0.55 8.47 8.42 3h1tA1 GLN 217 HA -0.29 -0.01 0.44 -0.75 4.36 3.75 3h1tA1 GLN 217 HB2 -0.15 0.07 0.11 -0.04 2.15 2.13 3h1tA1 GLN 217 HB3 -0.15 0.01 0.06 -0.04 2.02 1.89 3h1tA1 GLN 217 HG2 -0.01 0.09 0.11 -0.04 2.40 2.54 3h1tA1 GLN 217 HG3 -0.36 -0.03 0.01 -0.04 2.39 1.98 3h1tA1 GLN 217 HE21 -0.13 0.20 0.12 -0.04 6.97 7.13 3h1tA1 GLN 217 HE22 -0.13 -0.00 -0.00 -0.04 7.69 7.52 3h1tA1 ILE 218 H 0.02 0.50 -0.27 -0.55 8.25 7.96 3h1tA1 ILE 218 HA 0.04 0.10 0.43 -0.75 4.18 3.99 3h1tA1 ILE 218 HB 0.06 0.07 0.06 -0.04 1.89 2.03 3h1tA1 ILE 218 HG12 0.01 0.06 0.05 -0.04 1.49 1.57 3h1tA1 ILE 218 HG13 0.02 0.14 0.03 -0.04 1.21 1.35 3h1tA1 ILE 218 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.64 3h1tA1 ILE 218 HD13 0.03 -0.03 -0.16 -0.04 0.88 0.68 3h1tA1 SER 219 H 0.10 0.39 -0.18 -0.55 8.46 8.23 3h1tA1 SER 219 HA 0.16 0.01 0.27 -0.75 4.49 4.17 3h1tA1 SER 219 HB2 0.34 0.10 0.10 -0.04 3.95 4.45 3h1tA1 SER 219 HB3 0.11 -0.07 -0.03 -0.04 3.93 3.90 3h1tA1 TRP 220 H 0.13 0.60 -0.10 -0.55 7.97 8.05 3h1tA1 TRP 220 HA 0.18 -0.05 0.37 -0.75 4.62 4.37 3h1tA1 TRP 220 HB2 -0.88 -0.02 0.06 -0.04 3.23 2.34 3h1tA1 TRP 220 HB3 -0.35 0.04 0.11 -0.04 3.23 2.99 3h1tA1 TRP 220 HD1 0.01 0.22 -0.21 -0.04 7.22 7.20 3h1tA1 TRP 220 HE1 0.09 0.07 -0.23 -0.04 10.20 10.09 3h1tA1 TRP 220 HE3 -1.34 -0.04 -0.09 -0.04 7.59 6.09 3h1tA1 TRP 220 HZ2 0.19 -0.02 -0.02 -0.04 7.44 7.54 3h1tA1 TRP 220 HZ3 -0.37 0.12 -0.22 -0.04 7.13 6.62 3h1tA1 TRP 220 HH2 0.20 0.03 0.01 -0.04 7.19 7.39 3h1tA1 LYS 221 H 0.20 0.57 -0.19 -0.55 8.42 8.45 3h1tA1 LYS 221 HA 0.08 0.07 0.23 -0.75 4.32 3.95 3h1tA1 LYS 221 HB2 0.10 0.05 0.19 -0.04 1.87 2.17 3h1tA1 LYS 221 HB3 0.06 0.02 -0.04 -0.04 1.79 1.78 3h1tA1 LYS 221 HG2 0.17 0.33 -0.14 -0.04 1.46 1.78 3h1tA1 LYS 221 HG3 0.30 -0.09 -0.01 -0.04 1.46 1.62 3h1tA1 LYS 221 HD2 0.37 -0.11 -0.10 -0.04 1.69 1.81 3h1tA1 LYS 221 HD3 0.19 -0.10 -0.10 -0.04 1.68 1.63 3h1tA1 LYS 221 HE2 0.14 -0.11 -0.06 -0.04 2.99 2.91 3h1tA1 LYS 221 HE3 0.08 -0.01 -0.06 -0.04 2.99 2.95 3h1tA1 LEU 222 H 0.07 0.56 -0.12 -0.55 8.37 8.34 3h1tA1 LEU 222 HA 0.09 0.02 0.41 -0.75 4.35 4.12 3h1tA1 LEU 222 HB2 0.10 0.05 0.03 -0.04 1.64 1.78 3h1tA1 LEU 222 HB3 0.30 -0.06 -0.07 -0.04 1.64 1.77 3h1tA1 LEU 222 HG -0.21 0.03 -0.01 -0.04 1.64 1.41 3h1tA1 LEU 222 HD13 -0.48 -0.01 -0.15 -0.04 0.93 0.24 3h1tA1 LEU 222 HD23 -1.10 -0.01 -0.07 -0.04 0.89 -0.34 3h1tA1 TRP 223 H 0.33 0.67 -0.15 -0.55 7.97 8.27 3h1tA1 TRP 223 HA 0.10 0.05 0.49 -0.75 4.62 4.50 3h1tA1 TRP 223 HB2 0.21 0.02 0.09 -0.04 3.23 3.51 3h1tA1 TRP 223 HB3 0.02 -0.03 0.21 -0.04 3.23 3.40 3h1tA1 TRP 223 HD1 0.07 0.12 0.06 -0.04 7.22 7.43 3h1tA1 TRP 223 HE1 0.06 -0.03 -0.00 -0.04 10.20 10.19 3h1tA1 TRP 223 HE3 -0.76 0.02 0.01 -0.04 7.59 6.82 3h1tA1 TRP 223 HZ2 0.11 -0.04 0.01 -0.04 7.44 7.49 3h1tA1 TRP 223 HZ3 -0.38 0.02 0.01 -0.04 7.13 6.73 3h1tA1 TRP 223 HH2 0.11 0.03 0.05 -0.04 7.19 7.34 3h1tA1 SER 224 H -0.18 0.53 0.11 -0.55 8.46 8.38 3h1tA1 SER 224 HA -0.85 -0.04 0.39 -0.75 4.49 3.23 3h1tA1 SER 224 HB2 -0.46 -0.08 0.04 -0.04 3.95 3.41 3h1tA1 SER 224 HB3 -1.08 -0.10 0.11 -0.04 3.93 2.82 3h1tA1 ALA 225 H -0.10 0.27 -0.74 -0.55 8.40 7.28 3h1tA1 ALA 225 HA -0.09 0.02 0.53 -0.75 4.34 4.04 3h1tA1 ALA 225 HB3 0.03 -0.00 0.07 -0.04 1.41 1.46 3h1tA1 ARG 226 H -0.16 0.66 -0.22 -0.55 8.46 8.19 3h1tA1 ARG 226 HA -0.12 0.02 0.33 -0.75 4.34 3.82 3h1tA1 ARG 226 HB2 0.00 0.09 0.17 -0.04 1.90 2.13 3h1tA1 ARG 226 HB3 -0.02 0.16 0.14 -0.04 1.80 2.04 3h1tA1 ARG 226 HG2 -0.14 0.01 -0.37 -0.04 1.67 1.13 3h1tA1 ARG 226 HG3 -0.09 -0.14 -0.04 -0.04 1.67 1.36 3h1tA1 ARG 226 HD2 -0.22 0.04 -0.02 -0.04 3.22 2.98 3h1tA1 ARG 226 HD3 -0.38 0.14 -0.03 -0.04 3.22 2.91 3h1tA1 TRP 227 H 0.21 0.45 -0.01 -0.55 7.97 8.07 3h1tA1 TRP 227 HA -0.03 0.07 0.54 -0.75 4.62 4.45 3h1tA1 TRP 227 HB2 -0.04 -0.04 0.03 -0.04 3.23 3.15 3h1tA1 TRP 227 HB3 -0.02 0.10 0.11 -0.04 3.23 3.37 3h1tA1 TRP 227 HD1 -0.06 -0.01 -0.01 -0.04 7.22 7.10 3h1tA1 TRP 227 HE1 -0.19 0.06 -0.14 -0.04 10.20 9.89 3h1tA1 TRP 227 HE3 0.01 0.04 -0.28 -0.04 7.59 7.31 3h1tA1 TRP 227 HZ2 -0.67 0.06 -0.13 -0.04 7.44 6.67 3h1tA1 TRP 227 HZ3 0.02 -0.07 -0.24 -0.04 7.13 6.80 3h1tA1 TRP 227 HH2 -0.02 0.23 -0.18 -0.04 7.19 7.17 3h1tA1 ASN 228 H -1.34 0.28 0.18 -0.55 8.53 7.10 3h1tA1 ASN 228 HA -2.17 0.05 0.32 -0.75 4.76 2.20 3h1tA1 ASN 228 HB2 -0.47 -0.15 0.12 -0.04 2.88 2.34 3h1tA1 ASN 228 HB3 -0.43 0.43 -0.22 -0.04 2.79 2.52 3h1tA1 ASN 228 HD21 -0.19 -0.28 -0.09 -0.04 7.03 6.43 3h1tA1 ASN 228 HD22 -0.22 0.08 -0.08 -0.04 7.74 7.48 3h1tA1 ARG 229 H -0.54 0.16 0.16 -0.55 8.46 7.69 3h1tA1 ARG 229 HA 0.01 0.14 0.46 -0.75 4.34 4.20 3h1tA1 ARG 229 HB2 -0.07 -0.05 0.14 -0.04 1.90 1.87 3h1tA1 ARG 229 HB3 0.05 0.02 0.02 -0.04 1.80 1.85 3h1tA1 ARG 229 HG2 0.42 0.02 0.17 -0.04 1.67 2.25 3h1tA1 ARG 229 HG3 0.09 -0.06 0.24 -0.04 1.67 1.91 3h1tA1 ARG 229 HD2 0.17 -0.00 0.09 -0.04 3.22 3.43 3h1tA1 ARG 229 HD3 0.21 0.09 0.10 -0.04 3.22 3.58 3h1tA1 THR 230 H -0.19 0.03 -0.12 -0.55 8.28 7.45 3h1tA1 THR 230 HA -0.06 0.18 0.66 -0.75 4.39 4.42 3h1tA1 THR 230 HB -0.08 -0.02 0.01 -0.04 4.32 4.20 3h1tA1 THR 230 HG23 -0.06 0.01 -0.01 -0.04 1.22 1.12 3h1tA1 GLY 231 H -0.23 0.04 -0.21 -0.55 8.43 7.48 3h1tA1 GLY 231 HA2 -0.18 0.13 0.28 -0.51 4.01 3.73 3h1tA1 GLY 231 HA3 -0.11 0.11 0.55 -0.51 4.01 4.04 3h1tA1 ASP 232 H -0.18 -0.05 -0.11 -0.55 8.40 7.51 3h1tA1 ASP 232 HA -0.34 0.18 0.76 -0.75 4.63 4.48 3h1tA1 ASP 232 HB2 -0.13 -0.26 0.21 -0.04 2.71 2.50 3h1tA1 ASP 232 HB3 -0.16 0.03 0.09 -0.04 2.70 2.62 3h1tA1 TYR 233 H -0.13 0.00 0.14 -0.55 8.29 7.75 3h1tA1 TYR 233 HA -0.08 0.38 0.76 -0.75 4.56 4.86 3h1tA1 TYR 233 HB2 -0.05 -0.10 0.09 -0.04 3.06 2.96 3h1tA1 TYR 233 HB3 -0.07 0.03 0.07 -0.04 2.98 2.97 3h1tA1 TYR 233 HD2 -0.05 0.07 0.01 -0.04 7.15 7.14 3h1tA1 TYR 233 HE2 -0.03 -0.01 -0.01 -0.04 6.85 6.75 3h1tA1 ARG 234 H -0.03 -0.14 -0.09 -0.55 8.46 7.65 3h1tA1 ARG 234 HA -0.02 -0.05 0.29 -0.75 4.34 3.81 3h1tA1 ARG 234 HB2 -0.07 -0.12 0.01 -0.04 1.90 1.68 3h1tA1 ARG 234 HB3 -0.06 0.29 -0.03 -0.04 1.80 1.97 3h1tA1 ARG 234 HG2 -0.03 -0.11 0.04 -0.04 1.67 1.54 3h1tA1 ARG 234 HG3 -0.03 0.06 0.03 -0.04 1.67 1.68 3h1tA1 ARG 234 HD2 0.00 -0.03 0.02 -0.04 3.22 3.17 3h1tA1 ARG 234 HD3 -0.00 0.05 0.06 -0.04 3.22 3.29 3h1tA1 LYS 235 H -0.03 -0.04 0.16 -0.55 8.42 7.96 3h1tA1 LYS 235 HA -0.11 0.18 0.54 -0.75 4.32 4.17 3h1tA1 LYS 235 HB2 0.11 -0.09 0.08 -0.04 1.87 1.93 3h1tA1 LYS 235 HB3 0.22 0.10 0.11 -0.04 1.79 2.18 3h1tA1 LYS 235 HG2 -0.15 -0.07 0.09 -0.04 1.46 1.29 3h1tA1 LYS 235 HG3 -0.02 -0.07 0.05 -0.04 1.46 1.37 3h1tA1 LYS 235 HD2 -1.70 -0.03 0.01 -0.04 1.69 -0.08 3h1tA1 LYS 235 HD3 -0.59 0.17 0.09 -0.04 1.68 1.30 3h1tA1 LYS 235 HE2 -0.45 -0.06 0.01 -0.04 2.99 2.45 3h1tA1 LYS 235 HE3 -0.86 -0.08 -0.00 -0.04 2.99 2.01 3h1tA1 PRO 236 HA -0.07 0.03 0.65 -0.51 4.44 4.53 3h1tA1 PRO 236 HB2 0.27 -0.12 -0.05 -0.04 2.28 2.34 3h1tA1 PRO 236 HB3 -0.02 0.48 0.16 -0.04 2.02 2.60 3h1tA1 PRO 236 HG2 0.47 -0.10 -0.04 -0.04 2.03 2.32 3h1tA1 PRO 236 HG3 0.47 0.03 -0.22 -0.04 2.03 2.27 3h1tA1 PRO 236 HD2 0.22 -0.02 0.31 -0.04 3.68 4.15 3h1tA1 PRO 236 HD3 0.08 0.31 0.23 -0.04 3.65 4.23 3h1tA1 ARG 237 H -0.02 0.07 0.25 -0.55 8.46 8.21 3h1tA1 ARG 237 HA 0.06 0.38 0.99 -0.75 4.34 5.01 3h1tA1 ARG 237 HB2 -0.32 0.07 0.08 -0.04 1.90 1.69 3h1tA1 ARG 237 HB3 -0.34 -0.17 0.03 -0.04 1.80 1.28 3h1tA1 ARG 237 HG2 -0.63 -0.11 -0.15 -0.04 1.67 0.74 3h1tA1 ARG 237 HG3 -0.01 0.12 0.09 -0.04 1.67 1.83 3h1tA1 ARG 237 HD2 -1.09 -0.04 -0.12 -0.04 3.22 1.92 3h1tA1 ARG 237 HD3 -0.28 0.06 -0.06 -0.04 3.22 2.90 3h1tA1 ILE 238 H 0.14 0.68 0.34 -0.55 8.25 8.86 3h1tA1 ILE 238 HA 0.17 0.39 1.15 -0.75 4.18 5.13 3h1tA1 ILE 238 HB -0.09 -0.08 0.06 -0.04 1.89 1.74 3h1tA1 ILE 238 HG12 0.13 0.10 -0.36 -0.04 1.49 1.31 3h1tA1 ILE 238 HG13 0.13 0.01 -0.16 -0.04 1.21 1.15 3h1tA1 ILE 238 HG23 0.05 -0.02 -0.23 -0.04 0.93 0.69 3h1tA1 ILE 238 HD13 0.30 0.08 -0.40 -0.04 0.88 0.82 3h1tA1 LEU 239 H -0.11 0.61 0.39 -0.55 8.37 8.72 3h1tA1 LEU 239 HA -0.08 0.20 0.99 -0.75 4.35 4.71 3h1tA1 LEU 239 HB2 -1.47 0.02 -0.06 -0.04 1.64 0.08 3h1tA1 LEU 239 HB3 -0.87 0.02 0.16 -0.04 1.64 0.91 3h1tA1 LEU 239 HG -0.34 -0.06 -0.45 -0.04 1.64 0.74 3h1tA1 LEU 239 HD13 -0.13 0.01 -0.26 -0.04 0.93 0.51 3h1tA1 LEU 239 HD23 -0.77 -0.01 -0.14 -0.04 0.89 -0.07 3h1tA1 PHE 240 H -0.13 0.89 0.38 -0.55 8.34 8.94 3h1tA1 PHE 240 HA -0.12 0.25 0.97 -0.75 4.62 4.96 3h1tA1 PHE 240 HB2 -0.25 0.03 0.01 -0.04 3.15 2.90 3h1tA1 PHE 240 HB3 -0.38 -0.01 0.21 -0.04 3.06 2.84 3h1tA1 PHE 240 HD2 0.06 -0.02 -0.11 -0.04 7.28 7.17 3h1tA1 PHE 240 HE2 0.06 -0.04 -0.13 -0.04 7.38 7.24 3h1tA1 PHE 240 HZ 0.08 -0.06 -0.07 -0.04 7.32 7.22 3h1tA1 LEU 241 H -0.57 0.68 0.38 -0.55 8.37 8.31 3h1tA1 LEU 241 HA -0.35 0.30 1.11 -0.75 4.35 4.65 3h1tA1 LEU 241 HB2 -0.32 -0.08 0.11 -0.04 1.64 1.31 3h1tA1 LEU 241 HB3 -0.53 -0.02 0.03 -0.04 1.64 1.08 3h1tA1 LEU 241 HG -0.19 0.08 -0.25 -0.04 1.64 1.24 3h1tA1 LEU 241 HD13 0.11 -0.01 -0.12 -0.04 0.93 0.87 3h1tA1 LEU 241 HD23 -0.15 -0.00 -0.19 -0.04 0.89 0.51 3h1tA1 ALA 242 H -0.42 0.47 0.31 -0.55 8.40 8.21 3h1tA1 ALA 242 HA -0.35 0.07 0.71 -0.75 4.34 4.02 3h1tA1 ALA 242 HB3 -0.15 0.01 0.02 -0.04 1.41 1.25 3h1tA1 ASP 243 H -0.07 0.16 0.09 -0.55 8.40 8.03 3h1tA1 ASP 243 HA -0.07 0.04 0.42 -0.75 4.63 4.27 3h1tA1 ASP 243 HB2 0.15 0.07 -0.02 -0.04 2.71 2.87 3h1tA1 ASP 243 HB3 0.03 0.07 0.03 -0.04 2.70 2.79 3h1tA1 THR 255 HA -0.40 0.04 0.18 -0.75 4.39 3.45 3h1tA1 THR 255 HB -0.38 -0.05 -0.02 -0.04 4.32 3.83 3h1tA1 THR 255 HG23 -0.87 0.01 -0.13 -0.04 1.22 0.19 3h1tA1 PHE 256 H 0.15 0.18 0.07 -0.55 8.34 8.20 3h1tA1 PHE 256 HA -0.10 0.26 0.76 -0.75 4.62 4.77 3h1tA1 PHE 256 HB2 0.04 -0.03 0.01 -0.04 3.15 3.13 3h1tA1 PHE 256 HB3 0.45 -0.02 0.11 -0.04 3.06 3.56 3h1tA1 PHE 256 HD2 0.12 0.03 -0.02 -0.04 7.28 7.37 3h1tA1 PHE 256 HE2 -0.10 0.02 -0.10 -0.04 7.38 7.15 3h1tA1 PHE 256 HZ -0.46 -0.03 -0.08 -0.04 7.32 6.72 3h1tA1 THR 257 H -0.09 0.19 -0.23 -0.55 8.28 7.60 3h1tA1 THR 257 HA 0.05 -0.06 0.35 -0.75 4.39 3.97 3h1tA1 THR 257 HB -0.09 0.10 -0.03 -0.04 4.32 4.26 3h1tA1 THR 257 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.13 3h1tA1 PRO 258 HA -0.06 0.04 0.34 -0.51 4.44 4.25 3h1tA1 PRO 258 HB2 -0.61 0.04 -0.09 -0.04 2.28 1.59 3h1tA1 PRO 258 HB3 -1.00 0.03 0.03 -0.04 2.02 1.04 3h1tA1 PRO 258 HG2 -0.99 0.11 -0.03 -0.04 2.03 1.08 3h1tA1 PRO 258 HG3 -0.43 0.00 -0.04 -0.04 2.03 1.53 3h1tA1 PRO 258 HD2 -0.38 0.14 -0.35 -0.04 3.68 3.05 3h1tA1 PRO 258 HD3 -0.27 0.00 -0.12 -0.04 3.65 3.22 3h1tA1 PHE 259 H 0.24 0.50 -0.46 -0.55 8.34 8.06 3h1tA1 PHE 259 HA 0.02 0.16 0.65 -0.75 4.62 4.70 3h1tA1 PHE 259 HB2 0.13 0.18 0.13 -0.04 3.15 3.55 3h1tA1 PHE 259 HB3 -0.12 -0.18 -0.10 -0.04 3.06 2.63 3h1tA1 PHE 259 HD2 -0.50 0.00 0.01 -0.04 7.28 6.76 3h1tA1 PHE 259 HE2 -0.38 0.03 -0.07 -0.04 7.38 6.92 3h1tA1 PHE 259 HZ 0.08 -0.02 -0.43 -0.04 7.32 6.91 3h1tA1 GLY 260 H 0.20 0.15 0.01 -0.55 8.43 8.25 3h1tA1 GLY 260 HA2 0.11 -0.14 0.45 -0.51 4.01 3.92 3h1tA1 GLY 260 HA3 0.11 0.13 0.29 -0.51 4.01 4.04 3h1tA1 ASP 261 H 0.09 0.10 0.16 -0.55 8.40 8.20 3h1tA1 ASP 261 HA 0.07 0.04 0.38 -0.75 4.63 4.37 3h1tA1 ASP 261 HB2 0.11 0.42 0.19 -0.04 2.71 3.39 3h1tA1 ASP 261 HB3 0.08 -0.02 0.17 -0.04 2.70 2.89 3h1tA1 ALA 262 H 0.09 0.06 -0.76 -0.55 8.40 7.24 3h1tA1 ALA 262 HA 0.07 0.15 0.70 -0.75 4.34 4.51 3h1tA1 ALA 262 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 3h1tA1 ARG 263 H 0.05 -0.28 -0.11 -0.55 8.46 7.57 3h1tA1 ARG 263 HA -0.04 0.40 0.54 -0.75 4.34 4.50 3h1tA1 ARG 263 HB2 0.10 -0.22 0.08 -0.04 1.90 1.82 3h1tA1 ARG 263 HB3 0.18 0.03 -0.05 -0.04 1.80 1.91 3h1tA1 ARG 263 HG2 0.26 0.12 -0.05 -0.04 1.67 1.97 3h1tA1 ARG 263 HG3 0.19 -0.08 -0.15 -0.04 1.67 1.59 3h1tA1 ARG 263 HD2 0.08 0.00 -0.09 -0.04 3.22 3.17 3h1tA1 ARG 263 HD3 0.28 0.22 -0.15 -0.04 3.22 3.53 3h1tA1 HIS 264 H 0.10 0.46 0.27 -0.55 8.41 8.70 3h1tA1 HIS 264 HA 0.02 0.00 0.55 -0.75 4.63 4.44 3h1tA1 HIS 264 HB2 -0.19 0.09 -0.25 -0.04 3.26 2.87 3h1tA1 HIS 264 HB3 -0.56 0.02 -0.08 -0.04 3.20 2.53 3h1tA1 HIS 264 HD2 0.49 0.02 -0.21 -0.04 6.97 7.23 3h1tA1 HIS 264 HE1 0.08 -0.06 0.02 -0.04 7.75 7.76 3h1tA1 LYS 265 H -0.28 0.13 0.14 -0.55 8.42 7.86 3h1tA1 LYS 265 HA 0.09 0.17 0.92 -0.75 4.32 4.76 3h1tA1 LYS 265 HB2 -0.09 -0.04 0.04 -0.04 1.87 1.74 3h1tA1 LYS 265 HB3 -0.10 -0.02 -0.02 -0.04 1.79 1.60 3h1tA1 LYS 265 HG2 0.03 0.12 -0.04 -0.04 1.46 1.53 3h1tA1 LYS 265 HG3 -0.04 -0.04 -0.07 -0.04 1.46 1.27 3h1tA1 LYS 265 HD2 -0.03 -0.00 -0.18 -0.04 1.69 1.44 3h1tA1 LYS 265 HD3 -0.03 -0.04 -0.09 -0.04 1.68 1.48 3h1tA1 LYS 265 HE2 -0.11 0.00 -0.06 -0.04 2.99 2.79 3h1tA1 LYS 265 HE3 -0.08 -0.00 -0.05 -0.04 2.99 2.81 3h1tA1 ILE 266 H 0.09 0.55 0.32 -0.55 8.25 8.67 3h1tA1 ILE 266 HA 0.13 0.15 0.78 -0.75 4.18 4.49 3h1tA1 ILE 266 HB 0.16 -0.13 0.18 -0.04 1.89 2.06 3h1tA1 ILE 266 HG12 0.49 0.04 -0.09 -0.04 1.49 1.89 3h1tA1 ILE 266 HG13 0.22 0.29 0.19 -0.04 1.21 1.87 3h1tA1 ILE 266 HG23 0.36 0.03 0.02 -0.04 0.93 1.30 3h1tA1 ILE 266 HD13 0.17 -0.02 -0.11 -0.04 0.88 0.88 3h1tA1 GLU 267 H 0.05 0.29 0.17 -0.55 8.60 8.57 3h1tA1 GLU 267 HA 0.04 0.13 0.89 -0.75 4.29 4.60 3h1tA1 GLU 267 HB2 0.01 0.06 -0.03 -0.04 2.09 2.09 3h1tA1 GLU 267 HB3 0.02 -0.08 0.04 -0.04 1.99 1.93 3h1tA1 GLU 267 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 3h1tA1 GLU 267 HG3 -0.02 -0.02 -0.34 -0.04 2.34 1.92 3h1tA1 GLY 268 H 0.03 0.07 0.07 -0.55 8.43 8.05 3h1tA1 GLY 268 HA2 0.02 0.02 0.23 -0.51 4.01 3.77 3h1tA1 GLY 268 HA3 0.03 0.09 0.23 -0.51 4.01 3.85 3h1tA1 VAL 271 HA -0.14 -0.01 0.22 -0.75 4.13 3.45 3h1tA1 VAL 271 HB 0.11 -0.07 -0.06 -0.04 2.12 2.05 3h1tA1 VAL 271 HG13 -0.02 -0.02 -0.01 -0.04 0.97 0.88 3h1tA1 VAL 271 HG23 0.07 0.00 -2.03 -0.04 0.95 -1.05 3h1tA1 VAL 272 H 0.22 0.17 0.06 -0.55 8.24 8.15 3h1tA1 VAL 272 HA -0.04 0.08 0.68 -0.75 4.13 4.10 3h1tA1 VAL 272 HB -0.58 0.04 0.12 -0.04 2.12 1.66 3h1tA1 VAL 272 HG13 -0.14 -0.07 -0.12 -0.04 0.97 0.60 3h1tA1 VAL 272 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.86 3h1tA1 LYS 273 H -0.01 0.16 0.13 -0.55 8.42 8.14 3h1tA1 LYS 273 HA 0.30 0.24 0.78 -0.75 4.32 4.89 3h1tA1 LYS 273 HB2 0.12 0.00 0.22 -0.04 1.87 2.18 3h1tA1 LYS 273 HB3 -0.22 0.06 0.05 -0.04 1.79 1.64 3h1tA1 LYS 273 HG2 -0.23 0.12 -0.01 -0.04 1.46 1.30 3h1tA1 LYS 273 HG3 -0.07 -0.09 0.13 -0.04 1.46 1.39 3h1tA1 LYS 273 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.60 3h1tA1 LYS 273 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 3h1tA1 LYS 273 HE2 0.01 -0.06 0.03 -0.04 2.99 2.92 3h1tA1 LYS 273 HE3 0.06 0.01 0.05 -0.04 2.99 3.08 3h1tA1 SER 274 H 0.13 -0.04 -0.29 -0.55 8.46 7.72 3h1tA1 SER 274 HA 0.14 0.29 1.02 -0.75 4.49 5.19 3h1tA1 SER 274 HB2 0.05 0.02 0.07 -0.04 3.95 4.05 3h1tA1 SER 274 HB3 0.05 -0.06 -0.08 -0.04 3.93 3.80 3h1tA1 ARG 275 H 0.13 -0.07 -0.09 -0.55 8.46 7.87 3h1tA1 ARG 275 HA 0.01 0.16 0.46 -0.75 4.34 4.21 3h1tA1 ARG 275 HB2 -0.49 -0.02 -0.11 -0.04 1.90 1.24 3h1tA1 ARG 275 HB3 -0.33 0.12 -0.10 -0.04 1.80 1.45 3h1tA1 ARG 275 HG2 -0.11 -0.14 -0.12 -0.04 1.67 1.26 3h1tA1 ARG 275 HG3 -0.16 -0.07 -0.14 -0.04 1.67 1.26 3h1tA1 ARG 275 HD2 -0.01 0.15 -0.77 -0.04 3.22 2.54 3h1tA1 ARG 275 HD3 -0.01 0.13 -0.21 -0.04 3.22 3.09 3h1tA1 GLU 276 H -0.12 0.46 0.25 -0.55 8.60 8.65 3h1tA1 GLU 276 HA 0.11 0.22 0.97 -0.75 4.29 4.84 3h1tA1 GLU 276 HB2 0.02 -0.07 0.03 -0.04 2.09 2.04 3h1tA1 GLU 276 HB3 0.23 0.17 0.07 -0.04 1.99 2.42 3h1tA1 GLU 276 HG2 0.13 0.06 -0.40 -0.04 2.34 2.08 3h1tA1 GLU 276 HG3 0.16 -0.07 0.09 -0.04 2.34 2.48 3h1tA1 ILE 277 H -0.26 0.76 0.17 -0.55 8.25 8.37 3h1tA1 ILE 277 HA -0.23 0.27 1.11 -0.75 4.18 4.59 3h1tA1 ILE 277 HB -0.54 -0.14 -0.14 -0.04 1.89 1.03 3h1tA1 ILE 277 HG12 -2.03 -0.04 -0.09 -0.04 1.49 -0.71 3h1tA1 ILE 277 HG13 -0.67 0.07 -0.03 -0.04 1.21 0.54 3h1tA1 ILE 277 HG23 -0.79 -0.03 -0.20 -0.04 0.93 -0.13 3h1tA1 ILE 277 HD13 -0.82 -0.00 -0.33 -0.04 0.88 -0.32 3h1tA1 TYR 278 H 0.11 0.86 0.34 -0.55 8.29 9.04 3h1tA1 TYR 278 HA -0.04 0.28 1.12 -0.75 4.56 5.17 3h1tA1 TYR 278 HB2 0.13 -0.03 0.04 -0.04 3.06 3.16 3h1tA1 TYR 278 HB3 0.10 -0.01 -0.01 -0.04 2.98 3.03 3h1tA1 TYR 278 HD2 0.28 0.05 -0.22 -0.04 7.15 7.21 3h1tA1 TYR 278 HE2 0.23 0.17 -0.24 -0.04 6.85 6.97 3h1tA1 PHE 279 H 0.23 0.53 0.45 -0.55 8.34 8.99 3h1tA1 PHE 279 HA 0.06 0.32 1.03 -0.75 4.62 5.28 3h1tA1 PHE 279 HB2 -0.07 -0.10 0.04 -0.04 3.15 2.98 3h1tA1 PHE 279 HB3 -0.02 -0.04 0.01 -0.04 3.06 2.98 3h1tA1 PHE 279 HD2 -0.24 -0.00 -0.15 -0.04 7.28 6.84 3h1tA1 PHE 279 HE2 -1.22 -0.04 -0.10 -0.04 7.38 5.98 3h1tA1 PHE 279 HZ -0.42 0.01 -0.10 -0.04 7.32 6.77 3h1tA1 ALA 280 H 0.07 0.49 0.33 -0.55 8.40 8.74 3h1tA1 ALA 280 HA 0.05 0.05 0.64 -0.75 4.34 4.33 3h1tA1 ALA 280 HB3 0.02 0.04 -0.09 -0.04 1.41 1.34 3h1tA1 ILE 281 H -0.01 0.22 0.19 -0.55 8.25 8.10 3h1tA1 ILE 281 HA -0.22 0.34 0.84 -0.75 4.18 4.39 3h1tA1 ILE 281 HB -0.01 0.03 0.15 -0.04 1.89 2.01 3h1tA1 ILE 281 HG12 -0.02 0.10 -0.01 -0.04 1.49 1.52 3h1tA1 ILE 281 HG13 -0.07 -0.04 -0.10 -0.04 1.21 0.96 3h1tA1 ILE 281 HG23 0.01 -0.06 -0.02 -0.04 0.93 0.81 3h1tA1 ILE 281 HD13 -0.02 0.01 -0.25 -0.04 0.88 0.58 3h1tA1 TYR 282 H -0.35 0.39 0.26 -0.55 8.29 8.04 3h1tA1 TYR 282 HA 0.03 0.05 0.36 -0.75 4.56 4.24 3h1tA1 TYR 282 HB2 -0.04 -0.05 0.14 -0.04 3.06 3.07 3h1tA1 TYR 282 HB3 0.01 0.05 0.06 -0.04 2.98 3.05 3h1tA1 TYR 282 HD2 -0.05 -0.06 0.04 -0.04 7.15 7.04 3h1tA1 TYR 282 HE2 -0.30 -0.01 -0.12 -0.04 6.85 6.38 3h1tA1 GLN 283 H 0.10 0.07 -0.21 -0.55 8.47 7.89 3h1tA1 GLN 283 HA 0.08 0.08 0.37 -0.75 4.36 4.13 3h1tA1 GLN 283 HB2 0.05 -0.05 0.10 -0.04 2.15 2.22 3h1tA1 GLN 283 HB3 0.04 0.03 -0.03 -0.04 2.02 2.02 3h1tA1 GLN 283 HG2 0.04 0.05 0.09 -0.04 2.40 2.53 3h1tA1 GLN 283 HG3 0.04 -0.02 0.05 -0.04 2.39 2.41 3h1tA1 GLN 283 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 3h1tA1 GLN 283 HE22 0.02 0.01 0.02 -0.04 7.69 7.69 3h1tA1 SER 284 H 0.05 0.40 -0.30 -0.55 8.46 8.07 3h1tA1 SER 284 HA 0.06 0.11 0.72 -0.75 4.49 4.62 3h1tA1 SER 284 HB2 0.06 0.11 0.05 -0.04 3.95 4.13 3h1tA1 SER 284 HB3 0.05 -0.05 0.15 -0.04 3.93 4.04 3h1tA1 ILE 285 H 0.11 0.27 -0.17 -0.55 8.25 7.91 3h1tA1 ILE 285 HA 0.18 0.14 0.72 -0.75 4.18 4.47 3h1tA1 ILE 285 HB 0.14 0.05 -0.18 -0.04 1.89 1.86 3h1tA1 ILE 285 HG12 0.20 0.07 -0.07 -0.04 1.49 1.66 3h1tA1 ILE 285 HG13 0.49 -0.07 0.01 -0.04 1.21 1.60 3h1tA1 ILE 285 HG23 0.10 0.04 -0.15 -0.04 0.93 0.88 3h1tA1 ILE 285 HD13 0.37 0.01 -0.04 -0.04 0.88 1.18 3h1tA1 PRO 292 HA -0.01 -0.08 -0.42 -0.51 4.44 3.43 3h1tA1 PRO 292 HB2 -0.04 0.00 0.11 -0.04 2.28 2.31 3h1tA1 PRO 292 HB3 -0.02 -0.03 -0.02 -0.04 2.02 1.91 3h1tA1 PRO 292 HG2 -0.01 -0.03 0.03 -0.04 2.03 1.98 3h1tA1 PRO 292 HG3 -0.00 -0.02 0.04 -0.04 2.03 2.01 3h1tA1 PRO 292 HD2 -0.03 0.01 0.05 -0.04 3.68 3.68 3h1tA1 PRO 292 HD3 -0.01 -0.01 0.05 -0.04 3.65 3.64 3h1tA1 GLY 293 H -0.03 0.22 1.63 -0.55 8.43 9.70 3h1tA1 GLY 293 HA2 -0.36 0.07 0.41 -0.51 4.01 3.62 3h1tA1 GLY 293 HA3 -0.32 0.11 0.61 -0.51 4.01 3.90 3h1tA1 LEU 294 H -0.06 0.11 -0.87 -0.55 8.37 7.00 3h1tA1 LEU 294 HA -0.07 0.09 0.12 -0.75 4.35 3.73 3h1tA1 LEU 294 HB2 0.05 0.01 -0.11 -0.04 1.64 1.55 3h1tA1 LEU 294 HB3 0.16 -0.02 -0.04 -0.04 1.64 1.69 3h1tA1 LEU 294 HG 0.02 -0.02 -0.16 -0.04 1.64 1.44 3h1tA1 LEU 294 HD13 0.11 0.02 -0.15 -0.04 0.93 0.87 3h1tA1 LEU 294 HD23 0.09 0.00 -0.25 -0.04 0.89 0.69 3h1tA1 TYR 295 H 0.08 0.05 -0.31 -0.55 8.29 7.57 3h1tA1 TYR 295 HA 0.57 0.07 0.23 -0.75 4.56 4.68 3h1tA1 TYR 295 HB2 0.24 0.11 -0.02 -0.04 3.06 3.35 3h1tA1 TYR 295 HB3 0.22 -0.06 0.03 -0.04 2.98 3.12 3h1tA1 TYR 295 HD2 -0.58 0.03 -0.18 -0.04 7.15 6.39 3h1tA1 TYR 295 HE2 -0.33 0.02 -0.05 -0.04 6.85 6.44 3h1tA1 LYS 296 H -0.54 0.42 -0.39 -0.55 8.42 7.35 3h1tA1 LYS 296 HA -0.24 0.14 0.32 -0.75 4.32 3.79 3h1tA1 LYS 296 HB2 -0.21 0.02 0.00 -0.04 1.87 1.64 3h1tA1 LYS 296 HB3 -0.12 -0.05 0.11 -0.04 1.79 1.68 3h1tA1 LYS 296 HG2 -0.84 -0.06 -0.02 -0.04 1.46 0.50 3h1tA1 LYS 296 HG3 -0.75 0.32 0.11 -0.04 1.46 1.10 3h1tA1 LYS 296 HD2 -0.16 -0.02 0.02 -0.04 1.69 1.48 3h1tA1 LYS 296 HD3 -0.14 -0.01 0.01 -0.04 1.68 1.49 3h1tA1 LYS 296 HE2 -0.31 0.05 0.06 -0.04 2.99 2.75 3h1tA1 LYS 296 HE3 -0.11 -0.06 0.00 -0.04 2.99 2.78 3h1tA1 GLU 297 H -0.03 0.50 -0.48 -0.55 8.60 8.05 3h1tA1 GLU 297 HA -0.10 -0.03 0.43 -0.75 4.29 3.85 3h1tA1 GLU 297 HB2 -0.15 -0.09 0.04 -0.04 2.09 1.85 3h1tA1 GLU 297 HB3 -0.29 0.12 0.01 -0.04 1.99 1.79 3h1tA1 GLU 297 HG2 -0.29 -0.01 -0.02 -0.04 2.34 1.97 3h1tA1 GLU 297 HG3 -0.47 0.02 -0.18 -0.04 2.34 1.68 3h1tA1 PHE 298 H 0.30 0.62 -0.17 -0.55 8.34 8.53 3h1tA1 PHE 298 HA -0.26 0.09 0.71 -0.75 4.62 4.41 3h1tA1 PHE 298 HB2 0.38 0.08 0.02 -0.04 3.15 3.59 3h1tA1 PHE 298 HB3 -0.47 -0.02 0.01 -0.04 3.06 2.54 3h1tA1 PHE 298 HD2 -0.83 0.05 -0.01 -0.04 7.28 6.44 3h1tA1 PHE 298 HE2 -0.12 0.03 -0.19 -0.04 7.38 7.07 3h1tA1 PHE 298 HZ 0.10 -0.01 -0.13 -0.04 7.32 7.24 3h1tA1 PRO 299 HA 0.23 0.13 0.49 -0.51 4.44 4.78 3h1tA1 PRO 299 HB2 0.15 -0.08 -0.02 -0.04 2.28 2.29 3h1tA1 PRO 299 HB3 0.12 0.03 0.04 -0.04 2.02 2.17 3h1tA1 PRO 299 HG2 0.34 -0.01 -0.12 -0.04 2.03 2.20 3h1tA1 PRO 299 HG3 0.20 0.04 -0.02 -0.04 2.03 2.22 3h1tA1 PRO 299 HD2 -0.07 0.08 0.18 -0.04 3.68 3.82 3h1tA1 PRO 299 HD3 0.04 0.17 0.10 -0.04 3.65 3.92 3h1tA1 GLN 300 H 0.06 0.07 0.13 -0.55 8.47 8.18 3h1tA1 GLN 300 HA -0.09 0.15 0.36 -0.75 4.36 4.03 3h1tA1 GLN 300 HB2 -0.03 -0.14 0.15 -0.04 2.15 2.09 3h1tA1 GLN 300 HB3 -0.19 0.35 0.18 -0.04 2.02 2.32 3h1tA1 GLN 300 HG2 -0.24 -0.09 0.18 -0.04 2.40 2.20 3h1tA1 GLN 300 HG3 -0.13 -0.09 0.11 -0.04 2.39 2.24 3h1tA1 GLN 300 HE21 -0.31 -0.07 0.14 -0.04 6.97 6.69 3h1tA1 GLN 300 HE22 -0.23 0.05 0.11 -0.04 7.69 7.58 3h1tA1 ASP 301 H 0.12 -0.02 -0.15 -0.55 8.40 7.80 3h1tA1 ASP 301 HA 0.16 0.25 0.39 -0.75 4.63 4.67 3h1tA1 ASP 301 HB2 0.06 0.03 0.11 -0.04 2.71 2.86 3h1tA1 ASP 301 HB3 0.06 -0.00 0.04 -0.04 2.70 2.75 3h1tA1 PHE 302 H 0.42 0.48 -0.83 -0.55 8.34 7.85 3h1tA1 PHE 302 HA -0.04 -0.01 0.37 -0.75 4.62 4.18 3h1tA1 PHE 302 HB2 0.11 0.09 0.02 -0.04 3.15 3.33 3h1tA1 PHE 302 HB3 -0.37 -0.09 0.08 -0.04 3.06 2.64 3h1tA1 PHE 302 HD2 -1.30 -0.04 -0.07 -0.04 7.28 5.84 3h1tA1 PHE 302 HE2 -0.54 -0.00 -0.08 -0.04 7.38 6.72 3h1tA1 PHE 302 HZ 0.09 -0.04 -0.12 -0.04 7.32 7.20 3h1tA1 PHE 303 H 0.13 0.12 -0.04 -0.55 8.34 8.00 3h1tA1 PHE 303 HA -0.21 0.03 0.42 -0.75 4.62 4.11 3h1tA1 PHE 303 HB2 -0.19 0.05 -0.07 -0.04 3.15 2.90 3h1tA1 PHE 303 HB3 -0.11 0.09 0.00 -0.04 3.06 3.01 3h1tA1 PHE 303 HD2 -0.52 0.05 -0.21 -0.04 7.28 6.55 3h1tA1 PHE 303 HE2 -0.70 0.00 -0.16 -0.04 7.38 6.48 3h1tA1 PHE 303 HZ -1.00 -0.04 -0.13 -0.04 7.32 6.11 3h1tA1 ASP 304 H 0.13 0.63 0.47 -0.55 8.40 9.07 3h1tA1 ASP 304 HA 0.12 0.14 0.82 -0.75 4.63 4.96 3h1tA1 ASP 304 HB2 0.09 0.08 0.17 -0.04 2.71 3.01 3h1tA1 ASP 304 HB3 -0.34 -0.10 0.17 -0.04 2.70 2.39 3h1tA1 LEU 305 H 0.25 0.36 0.32 -0.55 8.37 8.75 3h1tA1 LEU 305 HA 0.31 0.39 0.78 -0.75 4.35 5.08 3h1tA1 LEU 305 HB2 0.43 0.06 -0.26 -0.04 1.64 1.82 3h1tA1 LEU 305 HB3 0.28 -0.07 -0.06 -0.04 1.64 1.75 3h1tA1 LEU 305 HG 0.11 -0.06 -0.39 -0.04 1.64 1.26 3h1tA1 LEU 305 HD13 0.13 0.07 -0.16 -0.04 0.93 0.93 3h1tA1 LEU 305 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.64 3h1tA1 ILE 306 H 0.13 0.64 0.26 -0.55 8.25 8.74 3h1tA1 ILE 306 HA -0.11 0.13 1.00 -0.75 4.18 4.45 3h1tA1 ILE 306 HB 0.04 0.07 0.08 -0.04 1.89 2.03 3h1tA1 ILE 306 HG12 -0.26 -0.01 -0.57 -0.04 1.49 0.62 3h1tA1 ILE 306 HG13 -0.11 0.15 -0.18 -0.04 1.21 1.03 3h1tA1 ILE 306 HG23 -0.08 -0.03 -0.20 -0.04 0.93 0.58 3h1tA1 ILE 306 HD13 -0.82 -0.03 -0.07 -0.04 0.88 -0.08 3h1tA1 ILE 307 H -0.03 0.66 0.34 -0.55 8.25 8.67 3h1tA1 ILE 307 HA 0.04 0.33 1.12 -0.75 4.18 4.91 3h1tA1 ILE 307 HB 0.20 -0.07 0.10 -0.04 1.89 2.08 3h1tA1 ILE 307 HG12 0.08 0.06 -0.05 -0.04 1.49 1.54 3h1tA1 ILE 307 HG13 0.08 -0.08 -0.45 -0.04 1.21 0.73 3h1tA1 ILE 307 HG23 0.16 -0.01 -0.16 -0.04 0.93 0.87 3h1tA1 ILE 307 HD13 0.12 -0.01 -0.10 -0.04 0.88 0.86 3h1tA1 ILE 308 H -0.02 0.67 0.31 -0.55 8.25 8.66 3h1tA1 ILE 308 HA -0.24 0.15 1.03 -0.75 4.18 4.37 3h1tA1 ILE 308 HB 0.00 -0.03 0.08 -0.04 1.89 1.90 3h1tA1 ILE 308 HG12 0.17 -0.02 -0.16 -0.04 1.49 1.44 3h1tA1 ILE 308 HG13 0.14 0.05 -0.24 -0.04 1.21 1.12 3h1tA1 ILE 308 HG23 -0.07 -0.06 -0.28 -0.04 0.93 0.48 3h1tA1 ILE 308 HD13 0.71 0.00 -0.14 -0.04 0.88 1.41 3h1tA1 ASP 309 H -0.43 0.79 0.41 -0.55 8.40 8.62 3h1tA1 ASP 309 HA -0.05 0.06 0.37 -0.75 4.63 4.25 3h1tA1 ASP 309 HB2 -0.45 0.12 0.23 -0.04 2.71 2.58 3h1tA1 ASP 309 HB3 -0.18 -0.13 0.24 -0.04 2.70 2.58 3h1tA1 GLU 310 H -0.16 0.17 -0.07 -0.55 8.60 8.01 3h1tA1 GLU 310 HA -0.05 0.21 0.74 -0.75 4.29 4.43 3h1tA1 GLU 310 HB2 -0.03 0.10 -0.03 -0.04 2.09 2.09 3h1tA1 GLU 310 HB3 -0.08 -0.04 0.05 -0.04 1.99 1.87 3h1tA1 GLU 310 HG2 -0.03 0.02 -0.04 -0.04 2.34 2.26 3h1tA1 GLU 310 HG3 -0.08 -0.04 -0.30 -0.04 2.34 1.88 3h1tA1 CYS 311 H -0.04 0.25 0.13 -0.55 8.50 8.29 3h1tA1 CYS 311 HA -0.14 0.14 0.49 -0.75 4.58 4.31 3h1tA1 CYS 311 HB2 0.11 -0.00 0.03 -0.04 2.97 3.06 3h1tA1 CYS 311 HB3 0.57 0.02 0.06 -0.04 2.97 3.58 3h1tA1 HIS 312 H 0.06 -0.02 -0.20 -0.55 8.41 7.70 3h1tA1 HIS 312 HA 0.08 0.30 0.81 -0.75 4.63 5.07 3h1tA1 HIS 312 HB2 0.10 0.04 -0.07 -0.04 3.26 3.29 3h1tA1 HIS 312 HB3 0.02 -0.03 0.04 -0.04 3.20 3.19 3h1tA1 HIS 312 HD2 0.13 0.00 0.02 -0.04 6.97 7.08 3h1tA1 HIS 312 HE1 0.02 -0.07 -0.04 -0.04 7.75 7.62 3h1tA1 TRP 322 HA -0.01 -0.00 0.26 -0.75 4.62 4.11 3h1tA1 TRP 322 HB2 -0.35 0.00 0.08 -0.04 3.23 2.92 3h1tA1 TRP 322 HB3 -0.20 -0.02 0.82 -0.04 3.23 3.79 3h1tA1 TRP 322 HD1 0.16 -0.05 -0.08 -0.04 7.22 7.20 3h1tA1 TRP 322 HE1 0.11 0.06 -0.15 -0.04 10.20 10.18 3h1tA1 TRP 322 HE3 -0.17 -0.08 0.68 -0.04 7.59 7.97 3h1tA1 TRP 322 HZ2 0.22 0.00 -0.05 -0.04 7.44 7.58 3h1tA1 TRP 322 HZ3 -0.08 -0.02 0.13 -0.04 7.13 7.13 3h1tA1 TRP 322 HH2 0.14 0.04 0.16 -0.04 7.19 7.49 3h1tA1 ARG 323 H -0.34 0.23 0.16 -0.55 8.46 7.96 3h1tA1 ARG 323 HA -1.06 0.11 0.41 -0.75 4.34 3.04 3h1tA1 ARG 323 HB2 -0.62 0.02 0.15 -0.04 1.90 1.40 3h1tA1 ARG 323 HB3 -0.31 0.01 0.03 -0.04 1.80 1.48 3h1tA1 ARG 323 HG2 -0.41 -0.01 0.08 -0.04 1.67 1.29 3h1tA1 ARG 323 HG3 -0.94 0.05 0.06 -0.04 1.67 0.80 3h1tA1 ARG 323 HD2 -0.21 -0.03 -0.01 -0.04 3.22 2.92 3h1tA1 ARG 323 HD3 -0.14 0.04 -0.02 -0.04 3.22 3.06 3h1tA1 GLU 324 H -0.13 0.14 -0.53 -0.55 8.60 7.54 3h1tA1 GLU 324 HA -0.06 0.12 0.43 -0.75 4.29 4.02 3h1tA1 GLU 324 HB2 0.09 0.06 -0.11 -0.04 2.09 2.09 3h1tA1 GLU 324 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 3h1tA1 GLU 324 HG2 0.04 0.01 -0.03 -0.04 2.34 2.32 3h1tA1 GLU 324 HG3 0.08 0.02 -0.03 -0.04 2.34 2.37 3h1tA1 ILE 325 H -0.13 0.35 -0.19 -0.55 8.25 7.73 3h1tA1 ILE 325 HA -0.82 0.09 0.41 -0.75 4.18 3.10 3h1tA1 ILE 325 HB 0.04 0.08 0.06 -0.04 1.89 2.04 3h1tA1 ILE 325 HG12 -0.44 -0.01 0.01 -0.04 1.49 1.00 3h1tA1 ILE 325 HG13 -0.00 -0.06 0.09 -0.04 1.21 1.20 3h1tA1 ILE 325 HG23 -0.12 0.00 -0.10 -0.04 0.93 0.68 3h1tA1 ILE 325 HD13 0.30 -0.01 0.01 -0.04 0.88 1.14 3h1tA1 LEU 326 H -0.17 0.31 -0.14 -0.55 8.37 7.82 3h1tA1 LEU 326 HA 0.10 0.14 0.33 -0.75 4.35 4.16 3h1tA1 LEU 326 HB2 -0.44 -0.07 0.11 -0.04 1.64 1.20 3h1tA1 LEU 326 HB3 -0.10 0.08 -0.10 -0.04 1.64 1.48 3h1tA1 LEU 326 HG 0.15 0.10 -0.09 -0.04 1.64 1.76 3h1tA1 LEU 326 HD13 0.22 0.01 -0.14 -0.04 0.93 0.97 3h1tA1 LEU 326 HD23 -0.40 -0.02 -0.10 -0.04 0.89 0.32 3h1tA1 GLU 327 H -0.11 0.76 -0.02 -0.55 8.60 8.68 3h1tA1 GLU 327 HA 0.02 0.10 0.40 -0.75 4.29 4.06 3h1tA1 GLU 327 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.07 3h1tA1 GLU 327 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.97 3h1tA1 GLU 327 HG2 -0.07 0.12 0.31 -0.04 2.34 2.66 3h1tA1 GLU 327 HG3 -0.01 -0.02 -0.09 -0.04 2.34 2.18 3h1tA1 TYR 328 H 0.03 0.11 -0.87 -0.55 8.29 7.01 3h1tA1 TYR 328 HA -0.07 0.00 0.61 -0.75 4.56 4.35 3h1tA1 TYR 328 HB2 -0.07 -0.06 0.11 -0.04 3.06 3.00 3h1tA1 TYR 328 HB3 -0.40 0.05 0.19 -0.04 2.98 2.78 3h1tA1 TYR 328 HD2 -0.89 0.01 -0.18 -0.04 7.15 6.06 3h1tA1 TYR 328 HE2 -0.24 0.05 -0.16 -0.04 6.85 6.45 3h1tA1 PHE 329 H 0.15 0.35 -0.18 -0.55 8.34 8.11 3h1tA1 PHE 329 HA 0.05 0.25 0.82 -0.75 4.62 4.97 3h1tA1 PHE 329 HB2 0.05 0.04 0.13 -0.04 3.15 3.32 3h1tA1 PHE 329 HB3 0.10 -0.06 0.18 -0.04 3.06 3.24 3h1tA1 PHE 329 HD2 0.10 0.17 0.03 -0.04 7.28 7.53 3h1tA1 PHE 329 HE2 0.22 0.06 -0.11 -0.04 7.38 7.51 3h1tA1 PHE 329 HZ 0.35 0.00 -0.07 -0.04 7.32 7.57 3h1tA1 GLU 330 H 0.02 0.16 -0.62 -0.55 8.60 7.61 3h1tA1 GLU 330 HA 0.05 0.15 0.62 -0.75 4.29 4.35 3h1tA1 GLU 330 HB2 -0.00 0.01 0.05 -0.04 2.09 2.10 3h1tA1 GLU 330 HB3 -0.02 0.02 0.00 -0.04 1.99 1.95 3h1tA1 GLU 330 HG2 -0.03 -0.00 -0.16 -0.04 2.34 2.11 3h1tA1 GLU 330 HG3 -0.04 0.02 0.07 -0.04 2.34 2.35 3h1tA1 PRO 331 HA -0.02 0.05 0.28 -0.51 4.44 4.23 3h1tA1 PRO 331 HB2 -0.03 0.04 0.14 -0.04 2.28 2.40 3h1tA1 PRO 331 HB3 -0.05 -0.02 0.08 -0.04 2.02 1.99 3h1tA1 PRO 331 HG2 0.01 -0.01 0.01 -0.04 2.03 2.00 3h1tA1 PRO 331 HG3 -0.01 -0.03 -0.07 -0.04 2.03 1.88 3h1tA1 PRO 331 HD2 0.06 0.10 -0.01 -0.04 3.68 3.79 3h1tA1 PRO 331 HD3 0.02 0.13 0.38 -0.04 3.65 4.15 3h1tA1 ALA 332 H 0.13 0.45 0.02 -0.55 8.40 8.45 3h1tA1 ALA 332 HA 0.19 0.05 0.44 -0.75 4.34 4.27 3h1tA1 ALA 332 HB3 0.17 -0.00 -0.14 -0.04 1.41 1.40 3h1tA1 PHE 333 H 0.53 0.43 0.24 -0.55 8.34 8.98 3h1tA1 PHE 333 HA 0.13 0.05 0.47 -0.75 4.62 4.51 3h1tA1 PHE 333 HB2 0.28 0.11 0.27 -0.04 3.15 3.77 3h1tA1 PHE 333 HB3 0.11 -0.06 -0.04 -0.04 3.06 3.04 3h1tA1 PHE 333 HD2 0.22 0.12 0.06 -0.04 7.28 7.64 3h1tA1 PHE 333 HE2 0.18 -0.08 -0.11 -0.04 7.38 7.33 3h1tA1 PHE 333 HZ 0.18 -0.01 0.01 -0.04 7.32 7.46 3h1tA1 GLN 334 H 0.21 0.35 0.08 -0.55 8.47 8.56 3h1tA1 GLN 334 HA 0.20 0.21 1.08 -0.75 4.36 5.09 3h1tA1 GLN 334 HB2 0.26 0.09 0.20 -0.04 2.15 2.65 3h1tA1 GLN 334 HB3 0.41 -0.14 -0.05 -0.04 2.02 2.20 3h1tA1 GLN 334 HG2 0.17 -0.11 -0.13 -0.04 2.40 2.29 3h1tA1 GLN 334 HG3 0.15 0.40 -0.46 -0.04 2.39 2.44 3h1tA1 GLN 334 HE21 0.11 0.02 -0.16 -0.04 6.97 6.90 3h1tA1 GLN 334 HE22 0.12 0.24 -0.13 -0.04 7.69 7.89 3h1tA1 ILE 335 H 0.13 0.64 0.33 -0.55 8.25 8.80 3h1tA1 ILE 335 HA 0.08 0.24 1.10 -0.75 4.18 4.84 3h1tA1 ILE 335 HB 0.06 -0.05 0.14 -0.04 1.89 2.00 3h1tA1 ILE 335 HG12 0.03 -0.03 -0.10 -0.04 1.49 1.35 3h1tA1 ILE 335 HG13 0.06 0.05 -0.05 -0.04 1.21 1.23 3h1tA1 ILE 335 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.68 3h1tA1 ILE 335 HD13 0.09 -0.03 -0.38 -0.04 0.88 0.52 3h1tA1 GLY 336 H -0.28 0.93 0.31 -0.55 8.43 8.84 3h1tA1 GLY 336 HA2 -0.29 0.12 0.83 -0.51 4.01 4.16 3h1tA1 GLY 336 HA3 -1.16 -0.00 0.24 -0.51 4.01 2.59 3h1tA1 THR 338 HA 0.00 -0.24 0.38 -0.75 4.39 3.78 3h1tA1 THR 338 HB -0.03 -0.06 0.00 -0.04 4.32 4.20 3h1tA1 THR 338 HG23 0.01 0.05 -0.16 -0.04 1.22 1.09 3h1tA1 ALA 339 H 0.02 -0.05 0.18 -0.55 8.40 8.01 3h1tA1 ALA 339 HA 0.09 0.34 0.95 -0.75 4.34 4.96 3h1tA1 ALA 339 HB3 0.05 -0.03 0.09 -0.04 1.41 1.47 3h1tA1 THR 340 H -0.01 0.06 0.01 -0.55 8.28 7.78 3h1tA1 THR 340 HA -0.42 0.25 0.92 -0.75 4.39 4.38 3h1tA1 THR 340 HB -0.21 0.05 0.07 -0.04 4.32 4.19 3h1tA1 THR 340 HG23 -0.08 -0.03 -0.12 -0.04 1.22 0.96 3h1tA1 PRO 341 HA 0.01 0.16 0.46 -0.51 4.44 4.56 3h1tA1 PRO 341 HB2 -0.13 0.06 0.01 -0.04 2.28 2.17 3h1tA1 PRO 341 HB3 -0.16 0.07 0.00 -0.04 2.02 1.89 3h1tA1 PRO 341 HG2 -0.30 0.01 -0.17 -0.04 2.03 1.53 3h1tA1 PRO 341 HG3 -0.47 -0.01 -0.01 -0.04 2.03 1.50 3h1tA1 PRO 341 HD2 -0.64 0.02 0.17 -0.04 3.68 3.19 3h1tA1 PRO 341 HD3 -2.03 0.21 0.12 -0.04 3.65 1.90 3h1tA1 LEU 342 H -0.49 0.17 0.07 -0.55 8.37 7.57 3h1tA1 LEU 342 HA -0.85 -0.04 0.33 -0.75 4.35 3.04 3h1tA1 LEU 342 HB2 -1.03 0.06 0.11 -0.04 1.64 0.73 3h1tA1 LEU 342 HB3 -0.35 0.00 0.11 -0.04 1.64 1.36 3h1tA1 LEU 342 HG -0.59 -0.01 -0.06 -0.04 1.64 0.94 3h1tA1 LEU 342 HD13 -0.10 0.01 -0.06 -0.04 0.93 0.75 3h1tA1 LEU 342 HD23 -0.19 -0.06 -0.16 -0.04 0.89 0.44 3h1tA1 ARG 343 H -0.22 -0.00 0.16 -0.55 8.46 7.84 3h1tA1 ARG 343 HA -0.11 0.24 0.70 -0.75 4.34 4.42 3h1tA1 ARG 343 HB2 -0.11 -0.07 0.07 -0.04 1.90 1.75 3h1tA1 ARG 343 HB3 -0.06 -0.15 0.20 -0.04 1.80 1.75 3h1tA1 ARG 343 HG2 -0.18 0.14 -0.69 -0.04 1.67 0.90 3h1tA1 ARG 343 HG3 -0.11 -0.02 -0.09 -0.04 1.67 1.40 3h1tA1 ARG 343 HD2 -0.06 -0.05 0.03 -0.04 3.22 3.10 3h1tA1 ARG 343 HD3 -0.10 0.24 0.07 -0.04 3.22 3.39 3h1tA1 GLU 344 H -0.04 0.19 0.16 -0.55 8.60 8.37 3h1tA1 GLU 344 HA -0.02 0.20 0.54 -0.75 4.29 4.25 3h1tA1 GLU 344 HB2 0.01 -0.03 0.15 -0.04 2.09 2.18 3h1tA1 GLU 344 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 3h1tA1 GLU 344 HG2 -0.02 0.05 0.01 -0.04 2.34 2.33 3h1tA1 GLU 344 HG3 -0.03 -0.01 0.07 -0.04 2.34 2.34 3h1tA1 ASP 345 H -0.02 0.09 0.04 -0.55 8.40 7.96 3h1tA1 ASP 345 HA 0.05 0.21 0.69 -0.75 4.63 4.82 3h1tA1 ASP 345 HB2 0.10 0.04 0.14 -0.04 2.71 2.96 3h1tA1 ASP 345 HB3 0.05 0.01 0.14 -0.04 2.70 2.86 3h1tA1 ASN 346 H -0.08 0.02 -0.41 -0.55 8.53 7.52 3h1tA1 ASN 346 HA -0.15 0.16 0.55 -0.75 4.76 4.57 3h1tA1 ASN 346 HB2 -0.15 -0.16 0.04 -0.04 2.88 2.56 3h1tA1 ASN 346 HB3 -0.10 0.05 -0.11 -0.04 2.79 2.58 3h1tA1 ASN 346 HD21 -0.02 -0.01 -0.22 -0.04 7.03 6.74 3h1tA1 ASN 346 HD22 -0.11 0.35 -0.43 -0.04 7.74 7.51 3h1tA1 ARG 347 H 0.02 0.26 -0.15 -0.55 8.46 8.03 3h1tA1 ARG 347 HA 0.11 0.03 0.31 -0.75 4.34 4.04 3h1tA1 ARG 347 HB2 0.06 0.00 0.02 -0.04 1.90 1.94 3h1tA1 ARG 347 HB3 0.06 0.04 -0.01 -0.04 1.80 1.85 3h1tA1 ARG 347 HG2 -0.02 0.03 0.08 -0.04 1.67 1.72 3h1tA1 ARG 347 HG3 0.01 0.10 0.06 -0.04 1.67 1.80 3h1tA1 ARG 347 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 3h1tA1 ARG 347 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 3h1tA1 ASP 348 H 0.14 0.16 -0.19 -0.55 8.40 7.96 3h1tA1 ASP 348 HA 0.11 0.09 0.37 -0.75 4.63 4.44 3h1tA1 ASP 348 HB2 0.14 0.01 0.05 -0.04 2.71 2.88 3h1tA1 ASP 348 HB3 0.07 0.05 0.02 -0.04 2.70 2.80 3h1tA1 THR 349 H 0.28 0.35 -0.20 -0.55 8.28 8.16 3h1tA1 THR 349 HA 0.30 0.10 0.48 -0.75 4.39 4.51 3h1tA1 THR 349 HB 0.35 0.15 0.09 -0.04 4.32 4.87 3h1tA1 THR 349 HG23 0.11 0.01 -0.25 -0.04 1.22 1.05 3h1tA1 TYR 350 H 0.48 0.20 -0.16 -0.55 8.29 8.26 3h1tA1 TYR 350 HA 0.17 0.24 0.38 -0.75 4.56 4.61 3h1tA1 TYR 350 HB2 0.07 -0.02 -0.01 -0.04 3.06 3.06 3h1tA1 TYR 350 HB3 0.07 0.02 -0.06 -0.04 2.98 2.97 3h1tA1 TYR 350 HD2 0.07 0.05 -0.07 -0.04 7.15 7.15 3h1tA1 TYR 350 HE2 0.01 0.02 -0.11 -0.04 6.85 6.73 3h1tA1 ARG 351 H 0.20 0.21 -0.53 -0.55 8.46 7.78 3h1tA1 ARG 351 HA 0.09 0.08 0.55 -0.75 4.34 4.31 3h1tA1 ARG 351 HB2 0.10 0.01 0.12 -0.04 1.90 2.09 3h1tA1 ARG 351 HB3 0.05 -0.01 -0.05 -0.04 1.80 1.75 3h1tA1 ARG 351 HG2 0.06 -0.01 -0.04 -0.04 1.67 1.64 3h1tA1 ARG 351 HG3 0.10 0.04 -0.10 -0.04 1.67 1.67 3h1tA1 ARG 351 HD2 0.08 -0.11 -0.35 -0.04 3.22 2.80 3h1tA1 ARG 351 HD3 0.05 0.00 -0.08 -0.04 3.22 3.15 3h1tA1 TYR 352 H 0.16 0.41 -0.05 -0.55 8.29 8.26 3h1tA1 TYR 352 HA -0.15 0.07 0.53 -0.75 4.56 4.25 3h1tA1 TYR 352 HB2 -0.21 -0.06 0.13 -0.04 3.06 2.88 3h1tA1 TYR 352 HB3 -0.34 0.02 0.18 -0.04 2.98 2.80 3h1tA1 TYR 352 HD2 -1.16 -0.01 -0.15 -0.04 7.15 5.78 3h1tA1 TYR 352 HE2 -0.45 0.01 -0.08 -0.04 6.85 6.29 3h1tA1 PHE 353 H 0.23 0.45 -0.02 -0.55 8.34 8.44 3h1tA1 PHE 353 HA 0.01 0.16 0.52 -0.75 4.62 4.55 3h1tA1 PHE 353 HB2 0.00 0.06 -0.07 -0.04 3.15 3.10 3h1tA1 PHE 353 HB3 0.04 -0.02 -0.33 -0.04 3.06 2.71 3h1tA1 PHE 353 HD2 0.14 0.09 -0.06 -0.04 7.28 7.41 3h1tA1 PHE 353 HE2 0.27 -0.01 -0.12 -0.04 7.38 7.48 3h1tA1 PHE 353 HZ 0.28 -0.05 -0.11 -0.04 7.32 7.39 3h1tA1 GLY 354 H 0.12 -0.01 -0.59 -0.55 8.43 7.41 3h1tA1 GLY 354 HA2 0.09 0.04 0.28 -0.51 4.01 3.90 3h1tA1 GLY 354 HA3 0.08 0.16 0.54 -0.51 4.01 4.28 3h1tA1 ASN 355 H 0.10 0.06 0.13 -0.55 8.53 8.27 3h1tA1 ASN 355 HA 0.22 0.01 0.49 -0.75 4.76 4.73 3h1tA1 ASN 355 HB2 0.10 0.01 0.11 -0.04 2.88 3.06 3h1tA1 ASN 355 HB3 0.12 0.07 0.02 -0.04 2.79 2.96 3h1tA1 ASN 355 HD21 0.07 -0.06 0.01 -0.04 7.03 7.01 3h1tA1 ASN 355 HD22 0.07 0.04 0.03 -0.04 7.74 7.84 3h1tA1 PRO 356 HA 0.06 0.22 0.42 -0.51 4.44 4.63 3h1tA1 PRO 356 HB2 0.11 0.05 -0.14 -0.04 2.28 2.26 3h1tA1 PRO 356 HB3 0.09 -0.02 -0.08 -0.04 2.02 1.97 3h1tA1 PRO 356 HG2 0.14 0.04 -0.02 -0.04 2.03 2.14 3h1tA1 PRO 356 HG3 0.24 -0.07 -0.01 -0.04 2.03 2.15 3h1tA1 PRO 356 HD2 0.23 0.02 0.19 -0.04 3.68 4.07 3h1tA1 PRO 356 HD3 0.35 0.10 0.14 -0.04 3.65 4.20 3h1tA1 ILE 357 H 0.09 0.72 0.41 -0.55 8.25 8.92 3h1tA1 ILE 357 HA 0.11 0.11 0.64 -0.75 4.18 4.28 3h1tA1 ILE 357 HB 0.09 -0.01 0.09 -0.04 1.89 2.02 3h1tA1 ILE 357 HG12 0.07 -0.03 -0.09 -0.04 1.49 1.40 3h1tA1 ILE 357 HG13 0.10 0.27 0.19 -0.04 1.21 1.72 3h1tA1 ILE 357 HG23 0.08 -0.00 0.07 -0.04 0.93 1.04 3h1tA1 ILE 357 HD13 0.13 -0.02 -0.26 -0.04 0.88 0.69 3h1tA1 TYR 358 H 0.17 0.16 -0.03 -0.55 8.29 8.04 3h1tA1 TYR 358 HA 0.09 0.09 0.42 -0.75 4.56 4.41 3h1tA1 TYR 358 HB2 0.06 0.20 -0.25 -0.04 3.06 3.03 3h1tA1 TYR 358 HB3 0.07 -0.07 -0.10 -0.04 2.98 2.84 3h1tA1 TYR 358 HD2 0.09 0.01 -0.06 -0.04 7.15 7.16 3h1tA1 TYR 358 HE2 0.14 -0.01 -0.05 -0.04 6.85 6.89 3h1tA1 THR 359 H -0.52 0.27 0.09 -0.55 8.28 7.58 3h1tA1 THR 359 HA -0.07 0.36 0.93 -0.75 4.39 4.85 3h1tA1 THR 359 HB -0.06 -0.01 0.07 -0.04 4.32 4.28 3h1tA1 THR 359 HG23 0.11 -0.03 -0.24 -0.04 1.22 1.02 3h1tA1 TYR 360 H -0.01 0.76 0.22 -0.55 8.29 8.71 3h1tA1 TYR 360 HA -0.27 0.07 0.92 -0.75 4.56 4.53 3h1tA1 TYR 360 HB2 -0.06 -0.02 -0.04 -0.04 3.06 2.90 3h1tA1 TYR 360 HB3 -0.09 0.09 0.18 -0.04 2.98 3.12 3h1tA1 TYR 360 HD2 -0.20 0.07 -0.00 -0.04 7.15 6.98 3h1tA1 TYR 360 HE2 -0.23 0.01 -0.05 -0.04 6.85 6.54 3h1tA1 SER 361 H -0.47 0.08 0.04 -0.55 8.46 7.57 3h1tA1 SER 361 HA -0.99 0.23 0.49 -0.75 4.49 3.46 3h1tA1 SER 361 HB2 -1.25 0.11 0.36 -0.04 3.95 3.13 3h1tA1 SER 361 HB3 -0.48 0.05 0.10 -0.04 3.93 3.56 3h1tA1 LEU 362 H -1.29 0.29 0.28 -0.55 8.37 7.10 3h1tA1 LEU 362 HA -0.18 0.13 0.52 -0.75 4.35 4.07 3h1tA1 LEU 362 HB2 -0.02 -0.02 0.12 -0.04 1.64 1.69 3h1tA1 LEU 362 HB3 -0.17 0.11 0.19 -0.04 1.64 1.73 3h1tA1 LEU 362 HG 0.11 0.10 -0.14 -0.04 1.64 1.66 3h1tA1 LEU 362 HD13 0.12 0.01 0.03 -0.04 0.93 1.04 3h1tA1 LEU 362 HD23 0.17 -0.02 -0.03 -0.04 0.89 0.97 3h1tA1 ARG 363 H -0.40 0.55 0.09 -0.55 8.46 8.14 3h1tA1 ARG 363 HA -0.10 0.16 0.21 -0.75 4.34 3.86 3h1tA1 ARG 363 HB2 -0.16 0.01 -0.46 -0.04 1.90 1.25 3h1tA1 ARG 363 HB3 -0.21 -0.08 -0.01 -0.04 1.80 1.45 3h1tA1 ARG 363 HG2 -0.08 -0.04 -0.20 -0.04 1.67 1.31 3h1tA1 ARG 363 HG3 -0.07 -0.02 -0.10 -0.04 1.67 1.43 3h1tA1 ARG 363 HD2 -0.05 -0.07 0.01 -0.04 3.22 3.06 3h1tA1 ARG 363 HD3 -0.08 0.24 -0.02 -0.04 3.22 3.31 3h1tA1 GLN 364 H -0.38 0.05 -0.29 -0.55 8.47 7.30 3h1tA1 GLN 364 HA -0.11 0.06 0.41 -0.75 4.36 3.96 3h1tA1 GLN 364 HB2 -0.33 -0.06 0.10 -0.04 2.15 1.83 3h1tA1 GLN 364 HB3 -0.96 0.11 0.01 -0.04 2.02 1.13 3h1tA1 GLN 364 HG2 0.18 -0.00 -0.06 -0.04 2.40 2.47 3h1tA1 GLN 364 HG3 0.05 -0.03 0.04 -0.04 2.39 2.41 3h1tA1 GLN 364 HE21 0.45 0.13 0.06 -0.04 6.97 7.56 3h1tA1 GLN 364 HE22 0.65 -0.05 0.01 -0.04 7.69 8.26 3h1tA1 GLY 365 H -0.51 0.50 -0.27 -0.55 8.43 7.60 3h1tA1 GLY 365 HA2 0.18 -0.02 0.35 -0.51 4.01 4.01 3h1tA1 GLY 365 HA3 -0.03 0.18 0.24 -0.51 4.01 3.89 3h1tA1 ILE 366 H -0.04 0.71 -0.17 -0.55 8.25 8.20 3h1tA1 ILE 366 HA 0.06 0.25 0.40 -0.75 4.18 4.14 3h1tA1 ILE 366 HB -0.01 0.04 0.09 -0.04 1.89 1.97 3h1tA1 ILE 366 HG12 0.13 0.08 -0.39 -0.04 1.49 1.27 3h1tA1 ILE 366 HG13 0.06 0.16 -0.01 -0.04 1.21 1.38 3h1tA1 ILE 366 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 3h1tA1 ILE 366 HD13 0.09 -0.03 -0.06 -0.04 0.88 0.85 3h1tA1 ASP 367 H -0.03 0.50 -0.17 -0.55 8.40 8.16 3h1tA1 ASP 367 HA -0.02 0.01 0.45 -0.75 4.63 4.32 3h1tA1 ASP 367 HB2 -0.02 0.10 0.15 -0.04 2.71 2.90 3h1tA1 ASP 367 HB3 0.00 0.06 0.11 -0.04 2.70 2.83 3h1tA1 ASP 368 H 0.05 0.51 -0.32 -0.55 8.40 8.08 3h1tA1 ASP 368 HA -0.06 -0.02 0.70 -0.75 4.63 4.50 3h1tA1 ASP 368 HB2 0.34 0.10 0.12 -0.04 2.71 3.24 3h1tA1 ASP 368 HB3 0.09 -0.10 0.19 -0.04 2.70 2.84 3h1tA1 GLY 369 H -0.05 0.46 -0.39 -0.55 8.43 7.90 3h1tA1 GLY 369 HA2 -0.06 0.09 0.29 -0.51 4.01 3.82 3h1tA1 GLY 369 HA3 -0.20 0.08 0.28 -0.51 4.01 3.65 3h1tA1 PHE 370 H 0.10 0.43 0.03 -0.55 8.34 8.35 3h1tA1 PHE 370 HA 0.10 0.17 0.89 -0.75 4.62 5.03 3h1tA1 PHE 370 HB2 0.18 -0.02 0.07 -0.04 3.15 3.34 3h1tA1 PHE 370 HB3 0.17 0.01 0.09 -0.04 3.06 3.30 3h1tA1 PHE 370 HD2 0.22 0.03 0.02 -0.04 7.28 7.51 3h1tA1 PHE 370 HE2 0.29 0.01 0.04 -0.04 7.38 7.68 3h1tA1 PHE 370 HZ 0.17 0.04 -0.06 -0.04 7.32 7.44 3h1tA1 LEU 371 H 0.16 0.25 -0.06 -0.55 8.37 8.17 3h1tA1 LEU 371 HA 0.15 0.26 0.79 -0.75 4.35 4.80 3h1tA1 LEU 371 HB2 0.11 -0.18 -0.25 -0.04 1.64 1.28 3h1tA1 LEU 371 HB3 0.14 0.08 0.03 -0.04 1.64 1.84 3h1tA1 LEU 371 HG 0.18 -0.14 -0.36 -0.04 1.64 1.28 3h1tA1 LEU 371 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 3h1tA1 LEU 371 HD23 0.11 0.05 -0.08 -0.04 0.89 0.94 3h1tA1 ALA 372 H 0.18 0.84 0.22 -0.55 8.40 9.10 3h1tA1 ALA 372 HA 0.21 0.17 0.75 -0.75 4.34 4.72 3h1tA1 ALA 372 HB3 0.29 -0.01 -0.21 -0.04 1.41 1.44 3h1tA1 PRO 373 HA 0.04 0.07 0.61 -0.51 4.44 4.64 3h1tA1 PRO 373 HB2 0.06 -0.08 0.12 -0.04 2.28 2.34 3h1tA1 PRO 373 HB3 0.05 0.03 0.18 -0.04 2.02 2.24 3h1tA1 PRO 373 HG2 0.40 -0.07 0.11 -0.04 2.03 2.43 3h1tA1 PRO 373 HG3 0.15 0.12 0.13 -0.04 2.03 2.39 3h1tA1 PRO 373 HD2 0.25 0.46 0.46 -0.04 3.68 4.81 3h1tA1 PRO 373 HD3 0.14 0.12 0.33 -0.04 3.65 4.20 3h1tA1 TYR 374 H -0.63 0.11 0.26 -0.55 8.29 7.48 3h1tA1 TYR 374 HA -0.17 0.32 1.03 -0.75 4.56 4.99 3h1tA1 TYR 374 HB2 -0.78 -0.01 -0.04 -0.04 3.06 2.19 3h1tA1 TYR 374 HB3 -1.70 0.13 -0.27 -0.04 2.98 1.11 3h1tA1 TYR 374 HD2 -0.06 0.09 -0.26 -0.04 7.15 6.88 3h1tA1 TYR 374 HE2 0.02 0.01 -0.09 -0.04 6.85 6.75 3h1tA1 ARG 375 H 0.02 0.61 0.45 -0.55 8.46 8.98 3h1tA1 ARG 375 HA -0.15 0.14 1.06 -0.75 4.34 4.64 3h1tA1 ARG 375 HB2 0.07 0.02 0.10 -0.04 1.90 2.06 3h1tA1 ARG 375 HB3 -0.32 -0.00 -0.08 -0.04 1.80 1.36 3h1tA1 ARG 375 HG2 -0.22 0.01 -0.07 -0.04 1.67 1.35 3h1tA1 ARG 375 HG3 -0.31 -0.10 0.02 -0.04 1.67 1.24 3h1tA1 ARG 375 HD2 -0.13 -0.11 -0.37 -0.04 3.22 2.57 3h1tA1 ARG 375 HD3 -0.32 0.07 -0.14 -0.04 3.22 2.78 3h1tA1 VAL 376 H -0.12 0.66 0.37 -0.55 8.24 8.59 3h1tA1 VAL 376 HA -0.13 0.28 1.21 -0.75 4.13 4.73 3h1tA1 VAL 376 HB -0.00 -0.03 0.23 -0.04 2.12 2.27 3h1tA1 VAL 376 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.80 3h1tA1 VAL 376 HG23 0.11 0.02 -0.06 -0.04 0.95 0.97 3h1tA1 HIS 377 H -0.10 0.69 0.28 -0.55 8.41 8.74 3h1tA1 HIS 377 HA -0.00 0.19 0.88 -0.75 4.63 4.94 3h1tA1 HIS 377 HB2 -0.12 -0.08 0.19 -0.04 3.26 3.22 3h1tA1 HIS 377 HB3 -0.00 0.02 -0.01 -0.04 3.20 3.17 3h1tA1 HIS 377 HD2 -0.01 -0.02 -0.16 -0.04 6.97 6.74 3h1tA1 HIS 377 HE1 0.10 0.00 -0.14 -0.04 7.75 7.67 3h1tA1 ARG 378 H 0.02 0.82 0.33 -0.55 8.46 9.08 3h1tA1 ARG 378 HA -0.08 -0.02 0.81 -0.75 4.34 4.29 3h1tA1 ARG 378 HB2 -0.01 0.03 0.06 -0.04 1.90 1.95 3h1tA1 ARG 378 HB3 -0.01 -0.02 0.16 -0.04 1.80 1.90 3h1tA1 ARG 378 HG2 -0.02 0.04 -0.13 -0.04 1.67 1.52 3h1tA1 ARG 378 HG3 -0.03 -0.10 0.05 -0.04 1.67 1.55 3h1tA1 ARG 378 HD2 -0.01 -0.01 -0.16 -0.04 3.22 3.00 3h1tA1 ARG 378 HD3 0.00 -0.13 -0.11 -0.04 3.22 2.94 3h1tA1 VAL 379 H -0.18 0.76 0.39 -0.55 8.24 8.66 3h1tA1 VAL 379 HA -0.09 0.24 1.11 -0.75 4.13 4.63 3h1tA1 VAL 379 HB -0.40 -0.05 0.08 -0.04 2.12 1.71 3h1tA1 VAL 379 HG13 -0.18 -0.00 -0.23 -0.04 0.97 0.52 3h1tA1 VAL 379 HG23 -0.46 0.02 -0.27 -0.04 0.95 0.20 3h1tA1 ILE 380 H -0.01 0.64 0.30 -0.55 8.25 8.63 3h1tA1 ILE 380 HA 0.03 0.19 1.06 -0.75 4.18 4.71 3h1tA1 ILE 380 HB 0.01 -0.09 -0.05 -0.04 1.89 1.72 3h1tA1 ILE 380 HG12 0.02 0.03 0.01 -0.04 1.49 1.51 3h1tA1 ILE 380 HG13 0.04 0.22 -0.01 -0.04 1.21 1.42 3h1tA1 ILE 380 HG23 0.02 0.01 -0.10 -0.04 0.93 0.82 3h1tA1 ILE 380 HD13 0.03 -0.02 0.12 -0.04 0.88 0.97 3h1tA1 SER 381 H 0.09 0.15 0.16 -0.55 8.46 8.31 3h1tA1 SER 381 HA 0.09 0.20 0.65 -0.75 4.49 4.68 3h1tA1 SER 381 HB2 0.09 -0.03 0.11 -0.04 3.95 4.07 3h1tA1 SER 381 HB3 0.08 -0.06 0.03 -0.04 3.93 3.95 3h1tA1 GLU 382 H 0.05 0.79 0.35 -0.55 8.60 9.25 3h1tA1 GLU 382 HA 0.03 0.10 0.21 -0.75 4.29 3.87 3h1tA1 GLU 382 HB2 0.04 0.07 -0.04 -0.04 2.09 2.11 3h1tA1 GLU 382 HB3 0.03 -0.11 0.03 -0.04 1.99 1.91 3h1tA1 GLU 382 HG2 0.02 0.03 -0.19 -0.04 2.34 2.16 3h1tA1 GLU 382 HG3 0.03 0.02 -0.08 -0.04 2.34 2.27 3h1tA1 VAL 383 H 0.03 0.02 -0.26 -0.55 8.24 7.48 3h1tA1 VAL 383 HA 0.02 0.02 0.26 -0.75 4.13 3.68 3h1tA1 VAL 383 HB 0.02 0.01 0.04 -0.04 2.12 2.14 3h1tA1 VAL 383 HG13 0.02 -0.02 0.01 -0.04 0.97 0.94 3h1tA1 VAL 383 HG23 0.03 0.00 -0.18 -0.04 0.95 0.76 3h1tA1 ASP 384 H 0.03 0.47 -0.52 -0.55 8.40 7.84 3h1tA1 ASP 384 HA 0.01 0.12 0.94 -0.75 4.63 4.95 3h1tA1 ASP 384 HB2 0.03 -0.10 0.02 -0.04 2.71 2.62 3h1tA1 ASP 384 HB3 0.02 -0.00 0.11 -0.04 2.70 2.79 3h1tA1 ALA 385 H 0.01 0.31 -0.02 -0.55 8.40 8.15 3h1tA1 ALA 385 HA 0.01 0.14 0.37 -0.75 4.34 4.11 3h1tA1 ALA 385 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 3h1tA1 THR 409 HA -0.02 -0.09 0.24 -0.75 4.39 3.77 3h1tA1 LYS 410 H -0.04 0.21 0.13 -0.55 8.42 8.17 3h1tA1 LYS 410 HA -0.10 0.18 0.50 -0.75 4.32 4.15 3h1tA1 LYS 410 HB2 -0.03 0.19 -0.31 -0.04 1.87 1.68 3h1tA1 LYS 410 HB3 -0.04 -0.24 0.05 -0.04 1.79 1.52 3h1tA1 LYS 410 HG2 -0.03 0.03 0.09 -0.04 1.46 1.50 3h1tA1 LYS 410 HG3 -0.15 -0.37 0.24 -0.04 1.46 1.14 3h1tA1 LYS 410 HD2 -0.12 -0.01 0.18 -0.04 1.69 1.71 3h1tA1 LYS 410 HD3 -0.05 0.36 0.23 -0.04 1.68 2.17 3h1tA1 LYS 410 HE2 -0.03 -0.02 0.06 -0.04 2.99 2.96 3h1tA1 LYS 410 HE3 -0.08 -0.08 0.07 -0.04 2.99 2.86 3h1tA1 ASP 411 H -0.18 -0.11 0.26 -0.55 8.40 7.82 3h1tA1 ASP 411 HA -0.04 0.24 0.88 -0.75 4.63 4.96 3h1tA1 ASP 411 HB2 -0.21 0.11 -0.27 -0.04 2.71 2.30 3h1tA1 ASP 411 HB3 -0.56 -0.01 0.03 -0.04 2.70 2.12 3h1tA1 PHE 412 H -0.22 0.10 0.27 -0.55 8.34 7.94 3h1tA1 PHE 412 HA 0.01 0.20 0.71 -0.75 4.62 4.79 3h1tA1 PHE 412 HB2 0.01 0.03 0.12 -0.04 3.15 3.26 3h1tA1 PHE 412 HB3 0.01 0.07 0.13 -0.04 3.06 3.22 3h1tA1 PHE 412 HD2 0.01 0.02 -0.05 -0.04 7.28 7.22 3h1tA1 PHE 412 HE2 0.01 0.05 -0.00 -0.04 7.38 7.40 3h1tA1 PHE 412 HZ 0.01 0.06 0.01 -0.04 7.32 7.35 3h1tA1 GLU 413 H 0.06 0.01 0.01 -0.55 8.60 8.13 3h1tA1 GLU 413 HA 0.07 0.17 0.57 -0.75 4.29 4.34 3h1tA1 GLU 413 HB2 0.04 0.04 0.07 -0.04 2.09 2.20 3h1tA1 GLU 413 HB3 0.02 0.03 -0.06 -0.04 1.99 1.94 3h1tA1 GLU 413 HG2 0.03 -0.09 0.10 -0.04 2.34 2.34 3h1tA1 GLU 413 HG3 0.03 0.06 0.02 -0.04 2.34 2.41 3h1tA1 ARG 414 H 0.06 -0.03 -0.63 -0.55 8.46 7.31 3h1tA1 ARG 414 HA 0.05 0.15 0.33 -0.75 4.34 4.11 3h1tA1 ARG 414 HB2 0.03 -0.09 -0.02 -0.04 1.90 1.79 3h1tA1 ARG 414 HB3 0.07 0.09 0.02 -0.04 1.80 1.93 3h1tA1 ARG 414 HG2 0.05 0.03 0.01 -0.04 1.67 1.71 3h1tA1 ARG 414 HG3 0.06 -0.01 -0.04 -0.04 1.67 1.65 3h1tA1 ARG 414 HD2 0.04 0.09 -0.00 -0.04 3.22 3.30 3h1tA1 ARG 414 HD3 0.03 -0.13 -0.08 -0.04 3.22 2.99 3h1tA1 VAL 415 H 0.09 0.23 -0.28 -0.55 8.24 7.72 3h1tA1 VAL 415 HA 0.04 0.07 0.41 -0.75 4.13 3.90 3h1tA1 VAL 415 HB 0.02 -0.04 0.10 -0.04 2.12 2.16 3h1tA1 VAL 415 HG13 0.10 0.03 0.11 -0.04 0.97 1.16 3h1tA1 VAL 415 HG23 0.03 0.07 -0.10 -0.04 0.95 0.91 3h1tA1 ILE 416 H 0.05 0.12 -0.46 -0.55 8.25 7.40 3h1tA1 ILE 416 HA -0.01 0.04 0.40 -0.75 4.18 3.86 3h1tA1 ILE 416 HB 0.03 0.08 0.22 -0.04 1.89 2.18 3h1tA1 ILE 416 HG12 0.04 0.16 0.15 -0.04 1.49 1.80 3h1tA1 ILE 416 HG13 0.03 -0.01 0.05 -0.04 1.21 1.24 3h1tA1 ILE 416 HG23 0.00 0.01 -0.16 -0.04 0.93 0.74 3h1tA1 ILE 416 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.86 3h1tA1 ALA 417 H 0.03 0.60 -0.10 -0.55 8.40 8.38 3h1tA1 ALA 417 HA 0.01 0.01 0.36 -0.75 4.34 3.96 3h1tA1 ALA 417 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 3h1tA1 LEU 418 H 0.06 0.35 -0.33 -0.55 8.37 7.91 3h1tA1 LEU 418 HA 0.28 0.08 0.37 -0.75 4.35 4.32 3h1tA1 LEU 418 HB2 0.05 -0.01 0.15 -0.04 1.64 1.79 3h1tA1 LEU 418 HB3 0.15 0.02 -0.06 -0.04 1.64 1.71 3h1tA1 LEU 418 HG 0.15 0.12 -0.03 -0.04 1.64 1.83 3h1tA1 LEU 418 HD13 0.12 -0.03 -0.29 -0.04 0.93 0.69 3h1tA1 LEU 418 HD23 0.29 0.00 -0.18 -0.04 0.89 0.95 3h1tA1 LYS 419 H -0.10 0.58 -0.08 -0.55 8.42 8.27 3h1tA1 LYS 419 HA -0.35 0.05 0.62 -0.75 4.32 3.88 3h1tA1 LYS 419 HB2 -0.12 0.13 0.16 -0.04 1.87 2.00 3h1tA1 LYS 419 HB3 -0.15 -0.05 0.09 -0.04 1.79 1.64 3h1tA1 LYS 419 HG2 -0.66 -0.11 0.09 -0.04 1.46 0.73 3h1tA1 LYS 419 HG3 -0.28 0.14 0.13 -0.04 1.46 1.41 3h1tA1 LYS 419 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.52 3h1tA1 LYS 419 HD3 -0.09 0.06 0.01 -0.04 1.68 1.62 3h1tA1 LYS 419 HE2 -0.07 0.04 0.00 -0.04 2.99 2.92 3h1tA1 LYS 419 HE3 -0.06 -0.18 0.02 -0.04 2.99 2.73 3h1tA1 ALA 420 H -0.07 0.49 -0.17 -0.55 8.40 8.10 3h1tA1 ALA 420 HA -0.06 0.04 0.52 -0.75 4.34 4.09 3h1tA1 ALA 420 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 3h1tA1 ARG 421 H -0.19 0.32 -0.49 -0.55 8.46 7.55 3h1tA1 ARG 421 HA -0.28 0.19 0.96 -0.75 4.34 4.45 3h1tA1 ARG 421 HB2 -0.76 0.13 0.08 -0.04 1.90 1.32 3h1tA1 ARG 421 HB3 -0.84 -0.13 0.16 -0.04 1.80 0.95 3h1tA1 ARG 421 HG2 -0.14 -0.03 -0.06 -0.04 1.67 1.40 3h1tA1 ARG 421 HG3 -0.11 0.12 -0.08 -0.04 1.67 1.56 3h1tA1 ARG 421 HD2 0.13 0.06 -0.07 -0.04 3.22 3.30 3h1tA1 ARG 421 HD3 0.06 -0.05 -0.02 -0.04 3.22 3.17 3h1tA1 THR 422 H -0.16 0.35 -0.31 -0.55 8.28 7.61 3h1tA1 THR 422 HA -0.08 0.06 0.34 -0.75 4.39 3.96 3h1tA1 THR 422 HB -0.01 0.01 0.10 -0.04 4.32 4.38 3h1tA1 THR 422 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.07 3h1tA1 ASP 423 H -0.13 0.16 -0.30 -0.55 8.40 7.58 3h1tA1 ASP 423 HA -0.05 0.09 0.48 -0.75 4.63 4.39 3h1tA1 ASP 423 HB2 -0.07 0.02 0.06 -0.04 2.71 2.67 3h1tA1 ASP 423 HB3 -0.04 0.06 -0.06 -0.04 2.70 2.62 3h1tA1 ALA 424 H -0.25 0.26 -0.23 -0.55 8.40 7.63 3h1tA1 ALA 424 HA -0.01 0.14 0.13 -0.75 4.34 3.85 3h1tA1 ALA 424 HB3 -0.14 0.04 -0.04 -0.04 1.41 1.23 3h1tA1 PHE 425 H -0.42 0.49 -0.11 -0.55 8.34 7.75 3h1tA1 PHE 425 HA -0.52 0.03 0.34 -0.75 4.62 3.72 3h1tA1 PHE 425 HB2 -0.27 0.11 0.04 -0.04 3.15 2.99 3h1tA1 PHE 425 HB3 -0.90 -0.02 -0.05 -0.04 3.06 2.04 3h1tA1 PHE 425 HD2 -0.15 -0.04 -0.11 -0.04 7.28 6.94 3h1tA1 PHE 425 HE2 0.06 -0.03 -0.03 -0.04 7.38 7.34 3h1tA1 PHE 425 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.30 3h1tA1 ALA 426 H -0.01 0.44 -0.24 -0.55 8.40 8.04 3h1tA1 ALA 426 HA 0.02 0.03 0.32 -0.75 4.34 3.96 3h1tA1 ALA 426 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.36 3h1tA1 LYS 427 H 0.04 0.43 -0.35 -0.55 8.42 7.98 3h1tA1 LYS 427 HA 0.05 0.03 0.43 -0.75 4.32 4.07 3h1tA1 LYS 427 HB2 0.03 0.10 0.18 -0.04 1.87 2.14 3h1tA1 LYS 427 HB3 0.08 0.09 0.19 -0.04 1.79 2.10 3h1tA1 LYS 427 HG2 0.04 -0.05 0.06 -0.04 1.46 1.47 3h1tA1 LYS 427 HG3 0.03 -0.06 0.04 -0.04 1.46 1.43 3h1tA1 LYS 427 HD2 0.04 0.25 -0.00 -0.04 1.69 1.94 3h1tA1 LYS 427 HD3 0.07 0.04 -0.20 -0.04 1.68 1.55 3h1tA1 LYS 427 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 3h1tA1 LYS 427 HE3 0.03 -0.09 -0.08 -0.04 2.99 2.81 3h1tA1 HIS 428 H 0.21 0.60 -0.02 -0.55 8.41 8.65 3h1tA1 HIS 428 HA 0.14 0.05 0.44 -0.75 4.63 4.50 3h1tA1 HIS 428 HB2 0.19 0.04 0.12 -0.04 3.26 3.57 3h1tA1 HIS 428 HB3 0.25 0.01 0.11 -0.04 3.20 3.53 3h1tA1 HIS 428 HD2 0.14 -0.02 -0.10 -0.04 6.97 6.95 3h1tA1 HIS 428 HE1 -0.04 -0.01 -0.14 -0.04 7.75 7.51 3h1tA1 LEU 429 H 0.21 0.65 -0.19 -0.55 8.37 8.49 3h1tA1 LEU 429 HA 0.21 -0.02 0.38 -0.75 4.35 4.16 3h1tA1 LEU 429 HB2 0.22 -0.04 0.02 -0.04 1.64 1.80 3h1tA1 LEU 429 HB3 0.11 0.06 0.06 -0.04 1.64 1.83 3h1tA1 LEU 429 HG 0.11 0.07 -0.23 -0.04 1.64 1.56 3h1tA1 LEU 429 HD13 0.10 -0.02 -0.02 -0.04 0.93 0.95 3h1tA1 LEU 429 HD23 0.08 -0.03 -0.13 -0.04 0.89 0.76 3h1tA1 THR 430 H 0.09 0.44 -0.25 -0.55 8.28 8.02 3h1tA1 THR 430 HA 0.10 0.04 0.37 -0.75 4.39 4.14 3h1tA1 THR 430 HB 0.05 0.07 0.18 -0.04 4.32 4.58 3h1tA1 THR 430 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 3h1tA1 ASP 431 H 0.04 0.49 -0.10 -0.55 8.40 8.28 3h1tA1 ASP 431 HA 0.01 0.00 0.41 -0.75 4.63 4.30 3h1tA1 ASP 431 HB2 -0.03 0.08 0.13 -0.04 2.71 2.85 3h1tA1 ASP 431 HB3 -0.01 -0.09 -0.04 -0.04 2.70 2.52 3h1tA1 PHE 432 H 0.07 0.46 -0.29 -0.55 8.34 8.02 3h1tA1 PHE 432 HA -0.09 -0.06 0.19 -0.75 4.62 3.91 3h1tA1 PHE 432 HB2 -0.24 -0.06 0.06 -0.04 3.15 2.87 3h1tA1 PHE 432 HB3 -0.04 0.22 0.16 -0.04 3.06 3.35 3h1tA1 PHE 432 HD2 -0.04 0.06 -0.02 -0.04 7.28 7.24 3h1tA1 PHE 432 HE2 -0.13 -0.00 -0.06 -0.04 7.38 7.15 3h1tA1 PHE 432 HZ 0.18 -0.00 -0.06 -0.04 7.32 7.39 3h1tA1 LYS 434 HA 0.01 -0.16 0.32 -0.75 4.32 3.73 3h1tA1 LYS 434 HB2 0.00 0.10 0.15 -0.04 1.87 2.09 3h1tA1 LYS 434 HB3 -0.00 -0.11 -0.01 -0.04 1.79 1.62 3h1tA1 LYS 434 HG2 0.01 -0.11 0.09 -0.04 1.46 1.40 3h1tA1 LYS 434 HG3 0.02 0.14 0.13 -0.04 1.46 1.71 3h1tA1 LYS 434 HD2 0.01 0.00 -0.09 -0.04 1.69 1.58 3h1tA1 LYS 434 HD3 0.00 -0.07 0.00 -0.04 1.68 1.58 3h1tA1 LYS 434 HE2 -0.01 -0.07 0.03 -0.04 2.99 2.91 3h1tA1 LYS 434 HE3 -0.01 0.03 0.04 -0.04 2.99 3.01 3h1tA1 ARG 435 H -0.10 0.62 -1.00 -0.55 8.46 7.43 3h1tA1 ARG 435 HA -0.05 0.05 0.70 -0.75 4.34 4.28 3h1tA1 ARG 435 HB2 -0.08 -0.13 0.15 -0.04 1.90 1.81 3h1tA1 ARG 435 HB3 -0.07 -0.03 0.04 -0.04 1.80 1.70 3h1tA1 ARG 435 HG2 -0.23 0.29 0.12 -0.04 1.67 1.80 3h1tA1 ARG 435 HG3 -0.27 -0.04 -0.16 -0.04 1.67 1.15 3h1tA1 ARG 435 HD2 -0.13 -0.07 -0.05 -0.04 3.22 2.93 3h1tA1 ARG 435 HD3 -0.08 -0.08 -0.02 -0.04 3.22 3.00 3h1tA1 THR 436 H -0.14 0.17 -0.03 -0.55 8.28 7.72 3h1tA1 THR 436 HA -0.09 0.20 1.12 -0.75 4.39 4.87 3h1tA1 THR 436 HB -0.12 -0.02 -0.06 -0.04 4.32 4.07 3h1tA1 THR 436 HG23 -0.53 -0.01 -0.14 -0.04 1.22 0.51 3h1tA1 ASP 437 H -0.02 0.22 -0.17 -0.55 8.40 7.88 3h1tA1 ASP 437 HA 0.06 0.04 0.43 -0.75 4.63 4.41 3h1tA1 ASP 437 HB2 0.03 0.22 -0.08 -0.04 2.71 2.84 3h1tA1 ASP 437 HB3 0.04 -0.01 0.04 -0.04 2.70 2.74 3h1tA1 ARG 438 H 0.11 0.18 0.07 -0.55 8.46 8.27 3h1tA1 ARG 438 HA 0.07 0.17 0.43 -0.75 4.34 4.25 3h1tA1 ARG 438 HB2 0.19 -0.03 0.05 -0.04 1.90 2.07 3h1tA1 ARG 438 HB3 0.00 0.00 0.14 -0.04 1.80 1.90 3h1tA1 ARG 438 HG2 0.05 0.15 0.09 -0.04 1.67 1.91 3h1tA1 ARG 438 HG3 0.07 -0.01 0.09 -0.04 1.67 1.78 3h1tA1 ARG 438 HD2 0.03 0.03 0.07 -0.04 3.22 3.30 3h1tA1 ARG 438 HD3 0.07 -0.05 0.04 -0.04 3.22 3.23 3h1tA1 PHE 439 H 0.26 -0.01 -0.45 -0.55 8.34 7.58 3h1tA1 PHE 439 HA 0.08 0.27 0.97 -0.75 4.62 5.19 3h1tA1 PHE 439 HB2 0.03 -0.08 0.02 -0.04 3.15 3.07 3h1tA1 PHE 439 HB3 0.00 0.10 0.18 -0.04 3.06 3.30 3h1tA1 PHE 439 HD2 0.01 0.07 -0.06 -0.04 7.28 7.26 3h1tA1 PHE 439 HE2 -0.18 -0.05 -0.08 -0.04 7.38 7.03 3h1tA1 PHE 439 HZ 0.08 -0.05 -0.04 -0.04 7.32 7.27 3h1tA1 ALA 440 H 0.08 0.36 -0.23 -0.55 8.40 8.07 3h1tA1 ALA 440 HA 0.03 0.09 0.57 -0.75 4.34 4.28 3h1tA1 ALA 440 HB3 0.05 -0.02 0.07 -0.04 1.41 1.46 3h1tA1 LYS 441 H -0.03 0.21 0.26 -0.55 8.42 8.32 3h1tA1 LYS 441 HA 0.04 0.23 0.55 -0.75 4.32 4.39 3h1tA1 LYS 441 HB2 -0.17 0.06 0.11 -0.04 1.87 1.83 3h1tA1 LYS 441 HB3 -0.25 -0.06 -0.04 -0.04 1.79 1.40 3h1tA1 LYS 441 HG2 -0.10 0.09 0.11 -0.04 1.46 1.52 3h1tA1 LYS 441 HG3 -0.13 0.01 0.12 -0.04 1.46 1.42 3h1tA1 LYS 441 HD2 -0.57 -0.18 -0.12 -0.04 1.69 0.79 3h1tA1 LYS 441 HD3 -1.15 -0.04 -0.02 -0.04 1.68 0.43 3h1tA1 LYS 441 HE2 -0.19 -0.06 0.03 -0.04 2.99 2.73 3h1tA1 LYS 441 HE3 -0.32 0.17 0.00 -0.04 2.99 2.80 3h1tA1 THR 442 H 0.13 1.00 0.53 -0.55 8.28 9.40 3h1tA1 THR 442 HA 0.09 0.19 1.09 -0.75 4.39 5.01 3h1tA1 THR 442 HB -0.02 -0.06 0.04 -0.04 4.32 4.24 3h1tA1 THR 442 HG23 0.02 -0.05 -0.20 -0.04 1.22 0.95 3h1tA1 ILE 443 H 0.02 0.52 0.34 -0.55 8.25 8.58 3h1tA1 ILE 443 HA -0.27 0.21 1.10 -0.75 4.18 4.46 3h1tA1 ILE 443 HB -0.03 -0.01 0.15 -0.04 1.89 1.95 3h1tA1 ILE 443 HG12 -0.33 -0.00 -0.11 -0.04 1.49 1.00 3h1tA1 ILE 443 HG13 0.17 0.04 -0.33 -0.04 1.21 1.05 3h1tA1 ILE 443 HG23 -0.69 -0.03 -0.20 -0.04 0.93 -0.04 3h1tA1 ILE 443 HD13 0.13 0.00 -0.09 -0.04 0.88 0.88 3h1tA1 VAL 444 H -0.30 0.77 0.38 -0.55 8.24 8.53 3h1tA1 VAL 444 HA -0.06 0.21 1.14 -0.75 4.13 4.66 3h1tA1 VAL 444 HB -0.15 -0.04 0.14 -0.04 2.12 2.04 3h1tA1 VAL 444 HG13 -0.03 -0.03 -0.25 -0.04 0.97 0.62 3h1tA1 VAL 444 HG23 -0.05 0.02 -0.21 -0.04 0.95 0.67 3h1tA1 PHE 445 H 0.16 0.80 0.30 -0.55 8.34 9.05 3h1tA1 PHE 445 HA -0.03 0.07 0.66 -0.75 4.62 4.56 3h1tA1 PHE 445 HB2 -0.01 -0.04 0.24 -0.04 3.15 3.31 3h1tA1 PHE 445 HB3 -0.00 0.03 -0.01 -0.04 3.06 3.03 3h1tA1 PHE 445 HD2 -0.03 0.12 -0.12 -0.04 7.28 7.20 3h1tA1 PHE 445 HE2 -0.05 -0.05 -0.32 -0.04 7.38 6.92 3h1tA1 PHE 445 HZ -0.05 0.22 -0.15 -0.04 7.32 7.29 3h1tA1 CYS 446 H -0.00 0.74 0.39 -0.55 8.50 9.08 3h1tA1 CYS 446 HA 0.12 0.28 0.63 -0.75 4.58 4.85 3h1tA1 CYS 446 HB2 -0.05 -0.03 -0.01 -0.04 2.97 2.84 3h1tA1 CYS 446 HB3 -0.36 -0.18 0.02 -0.04 2.97 2.41 3h1tA1 VAL 447 H 0.90 0.19 0.20 -0.55 8.24 8.98 3h1tA1 VAL 447 HA 0.15 0.07 0.53 -0.75 4.13 4.12 3h1tA1 VAL 447 HB 0.01 -0.08 0.19 -0.04 2.12 2.20 3h1tA1 VAL 447 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 3h1tA1 VAL 447 HG23 0.08 0.04 0.18 -0.04 0.95 1.20 3h1tA1 ASP 448 H 0.19 0.11 0.11 -0.55 8.40 8.26 3h1tA1 ASP 448 HA 0.06 0.23 0.60 -0.75 4.63 4.77 3h1tA1 ASP 448 HB2 0.04 -0.14 0.19 -0.04 2.71 2.75 3h1tA1 ASP 448 HB3 0.04 0.21 0.10 -0.04 2.70 3.01 3h1tA1 GLN 449 H 0.03 0.23 0.16 -0.55 8.47 8.35 3h1tA1 GLN 449 HA 0.01 0.09 0.35 -0.75 4.36 4.05 3h1tA1 GLN 449 HB2 0.01 0.08 0.11 -0.04 2.15 2.30 3h1tA1 GLN 449 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 3h1tA1 GLN 449 HG2 0.01 -0.06 0.12 -0.04 2.40 2.43 3h1tA1 GLN 449 HG3 0.02 0.06 0.17 -0.04 2.39 2.60 3h1tA1 GLN 449 HE21 0.00 0.06 0.10 -0.04 6.97 7.09 3h1tA1 GLN 449 HE22 0.01 0.07 0.11 -0.04 7.69 7.84 3h1tA1 GLU 450 H 0.03 0.07 -0.18 -0.55 8.60 7.98 3h1tA1 GLU 450 HA 0.02 0.13 0.36 -0.75 4.29 4.05 3h1tA1 GLU 450 HB2 0.02 -0.00 0.09 -0.04 2.09 2.15 3h1tA1 GLU 450 HB3 0.04 -0.03 0.03 -0.04 1.99 1.98 3h1tA1 GLU 450 HG2 0.02 0.03 -0.06 -0.04 2.34 2.29 3h1tA1 GLU 450 HG3 0.01 0.03 0.02 -0.04 2.34 2.37 3h1tA1 HIS 451 H 0.14 -0.03 -0.27 -0.55 8.41 7.70 3h1tA1 HIS 451 HA 0.00 0.11 0.43 -0.75 4.63 4.41 3h1tA1 HIS 451 HB2 0.02 -0.07 0.17 -0.04 3.26 3.34 3h1tA1 HIS 451 HB3 0.02 0.04 0.15 -0.04 3.20 3.37 3h1tA1 HIS 451 HD2 0.01 0.01 0.15 -0.04 6.97 7.09 3h1tA1 HIS 451 HE1 0.14 0.28 0.08 -0.04 7.75 8.21 3h1tA1 ALA 452 H 0.03 0.33 -0.20 -0.55 8.40 8.01 3h1tA1 ALA 452 HA -0.15 0.10 0.38 -0.75 4.34 3.92 3h1tA1 ALA 452 HB3 -0.06 0.01 -0.13 -0.04 1.41 1.19 3h1tA1 ASP 453 H -0.01 0.31 -0.27 -0.55 8.40 7.89 3h1tA1 ASP 453 HA -0.04 0.06 0.45 -0.75 4.63 4.35 3h1tA1 ASP 453 HB2 -0.01 -0.08 0.06 -0.04 2.71 2.64 3h1tA1 ASP 453 HB3 0.00 0.09 0.11 -0.04 2.70 2.86 3h1tA1 GLU 454 H 0.01 0.34 -0.18 -0.55 8.60 8.22 3h1tA1 GLU 454 HA -0.00 0.03 0.39 -0.75 4.29 3.95 3h1tA1 GLU 454 HB2 0.08 0.08 0.18 -0.04 2.09 2.39 3h1tA1 GLU 454 HB3 0.02 -0.04 0.12 -0.04 1.99 2.05 3h1tA1 GLU 454 HG2 0.02 -0.07 0.00 -0.04 2.34 2.25 3h1tA1 GLU 454 HG3 0.06 0.36 0.13 -0.04 2.34 2.85 3h1tA1 ARG 456 HA -0.07 -0.05 0.22 -0.75 4.34 3.70 3h1tA1 ARG 456 HB2 -0.09 -0.01 -0.02 -0.04 1.90 1.75 3h1tA1 ARG 456 HB3 -0.05 0.05 0.07 -0.04 1.80 1.82 3h1tA1 ARG 456 HG2 -0.04 0.01 -0.47 -0.04 1.67 1.12 3h1tA1 ARG 456 HG3 -0.09 -0.02 -0.32 -0.04 1.67 1.20 3h1tA1 ARG 456 HD2 -0.08 0.11 -0.09 -0.04 3.22 3.11 3h1tA1 ARG 456 HD3 -0.08 -0.15 -0.07 -0.04 3.22 2.87 3h1tA1 ARG 457 H -0.03 0.55 -0.63 -0.55 8.46 7.80 3h1tA1 ARG 457 HA -0.01 0.02 0.39 -0.75 4.34 3.99 3h1tA1 ARG 457 HB2 -0.01 0.04 0.10 -0.04 1.90 1.98 3h1tA1 ARG 457 HB3 -0.01 0.06 0.14 -0.04 1.80 1.95 3h1tA1 ARG 457 HG2 -0.01 -0.02 -0.21 -0.04 1.67 1.40 3h1tA1 ARG 457 HG3 -0.00 -0.02 0.04 -0.04 1.67 1.64 3h1tA1 ARG 457 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3h1tA1 ARG 457 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 3h1tA1 ALA 458 H -0.02 0.64 0.22 -0.55 8.40 8.70 3h1tA1 ALA 458 HA -0.01 0.02 0.42 -0.75 4.34 4.02 3h1tA1 ALA 458 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.38 3h1tA1 LEU 459 H -0.01 0.17 -0.21 -0.55 8.37 7.78 3h1tA1 LEU 459 HA 0.03 0.06 0.30 -0.75 4.35 3.98 3h1tA1 LEU 459 HB2 -0.02 0.01 0.03 -0.04 1.64 1.63 3h1tA1 LEU 459 HB3 0.02 0.07 -0.11 -0.04 1.64 1.58 3h1tA1 LEU 459 HG 0.03 0.07 -0.06 -0.04 1.64 1.64 3h1tA1 LEU 459 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 3h1tA1 LEU 459 HD23 -0.04 0.00 -0.10 -0.04 0.89 0.71 3h1tA1 ASN 460 H 0.01 0.49 -0.37 -0.55 8.53 8.11 3h1tA1 ASN 460 HA 0.07 0.02 0.35 -0.75 4.76 4.45 3h1tA1 ASN 460 HB2 0.02 0.05 0.08 -0.04 2.88 2.99 3h1tA1 ASN 460 HB3 0.01 0.11 0.20 -0.04 2.79 3.07 3h1tA1 ASN 460 HD21 0.02 0.00 0.01 -0.04 7.03 7.03 3h1tA1 ASN 460 HD22 0.03 0.03 0.05 -0.04 7.74 7.81 3h1tA1 ASN 461 H 0.00 0.58 -0.01 -0.55 8.53 8.56 3h1tA1 ASN 461 HA -0.01 -0.00 0.47 -0.75 4.76 4.47 3h1tA1 ASN 461 HB2 -0.00 0.10 0.14 -0.04 2.88 3.08 3h1tA1 ASN 461 HB3 -0.00 -0.07 0.07 -0.04 2.79 2.74 3h1tA1 ASN 461 HD21 -0.00 -0.06 -0.00 -0.04 7.03 6.92 3h1tA1 ASN 461 HD22 -0.00 -0.04 -0.00 -0.04 7.74 7.65 3h1tA1 LEU 462 H 0.01 0.51 -0.28 -0.55 8.37 8.06 3h1tA1 LEU 462 HA 0.00 0.00 0.49 -0.75 4.35 4.09 3h1tA1 LEU 462 HB2 0.02 0.10 0.09 -0.04 1.64 1.81 3h1tA1 LEU 462 HB3 0.02 0.03 -0.05 -0.04 1.64 1.59 3h1tA1 LEU 462 HG 0.02 0.04 -0.08 -0.04 1.64 1.58 3h1tA1 LEU 462 HD13 0.01 -0.02 0.01 -0.04 0.93 0.88 3h1tA1 LEU 462 HD23 0.01 -0.01 -0.22 -0.04 0.89 0.64 3h1tA1 ASN 463 H -0.01 0.40 -0.47 -0.55 8.53 7.90 3h1tA1 ASN 463 HA -0.08 0.15 0.90 -0.75 4.76 4.97 3h1tA1 ASN 463 HB2 -0.08 0.09 0.15 -0.04 2.88 3.00 3h1tA1 ASN 463 HB3 -0.40 -0.11 0.23 -0.04 2.79 2.47 3h1tA1 ASN 463 HD21 0.09 -0.07 -0.04 -0.04 7.03 6.96 3h1tA1 ASN 463 HD22 0.08 0.80 0.12 -0.04 7.74 8.70 3h1tA1 SER 464 H -0.04 0.38 -0.28 -0.55 8.46 7.98 3h1tA1 SER 464 HA -0.04 0.05 0.42 -0.75 4.49 4.16 3h1tA1 SER 464 HB2 -0.02 -0.06 0.11 -0.04 3.95 3.94 3h1tA1 SER 464 HB3 -0.02 0.09 0.19 -0.04 3.93 4.15 3h1tA1 ASP 465 H -0.06 0.15 -0.45 -0.55 8.40 7.49 3h1tA1 ASP 465 HA -0.03 0.08 0.50 -0.75 4.63 4.43 3h1tA1 ASP 465 HB2 -0.02 0.02 0.04 -0.04 2.71 2.70 3h1tA1 ASP 465 HB3 -0.03 -0.00 0.05 -0.04 2.70 2.68 3h1tA1 LEU 466 H -0.17 0.43 -0.11 -0.55 8.37 7.97 3h1tA1 LEU 466 HA -0.02 0.13 0.71 -0.75 4.35 4.42 3h1tA1 LEU 466 HB2 -0.77 0.16 0.17 -0.04 1.64 1.16 3h1tA1 LEU 466 HB3 -0.43 -0.01 0.05 -0.04 1.64 1.22 3h1tA1 LEU 466 HG -0.22 -0.06 0.01 -0.04 1.64 1.33 3h1tA1 LEU 466 HD13 -0.58 0.02 0.02 -0.04 0.93 0.35 3h1tA1 LEU 466 HD23 0.12 0.00 -0.07 -0.04 0.89 0.91 3h1tA1 SER 467 H -0.13 0.43 0.09 -0.55 8.46 8.31 3h1tA1 SER 467 HA 0.05 0.20 0.38 -0.75 4.49 4.35 3h1tA1 SER 467 HB2 -0.02 -0.02 0.11 -0.04 3.95 3.98 3h1tA1 SER 467 HB3 0.01 -0.03 -0.03 -0.04 3.93 3.85 3h1tA1 ARG 468 H -0.03 0.40 -0.42 -0.55 8.46 7.86 3h1tA1 ARG 468 HA -0.01 0.02 0.35 -0.75 4.34 3.95 3h1tA1 ARG 468 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.88 3h1tA1 ARG 468 HB3 -0.02 0.14 0.04 -0.04 1.80 1.92 3h1tA1 ARG 468 HG2 -0.02 0.03 -0.17 -0.04 1.67 1.47 3h1tA1 ARG 468 HG3 -0.01 -0.06 0.09 -0.04 1.67 1.64 3h1tA1 ARG 468 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 3h1tA1 ARG 468 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.12 3h1tA1 LYS 469 H -0.02 0.28 -0.74 -0.55 8.42 7.39 3h1tA1 LYS 469 HA -0.11 0.11 0.82 -0.75 4.32 4.38 3h1tA1 LYS 469 HB2 -0.05 0.04 0.05 -0.04 1.87 1.87 3h1tA1 LYS 469 HB3 -0.19 0.06 0.03 -0.04 1.79 1.66 3h1tA1 LYS 469 HG2 -0.25 -0.03 0.06 -0.04 1.46 1.21 3h1tA1 LYS 469 HG3 -0.08 -0.04 0.02 -0.04 1.46 1.32 3h1tA1 LYS 469 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.67 3h1tA1 LYS 469 HD3 -0.08 0.02 -0.04 -0.04 1.68 1.54 3h1tA1 LYS 469 HE2 -0.08 -0.02 -0.00 -0.04 2.99 2.85 3h1tA1 LYS 469 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 3h1tA1 HIS 470 H 0.07 0.69 0.06 -0.55 8.41 8.68 3h1tA1 HIS 470 HA 0.08 0.15 0.82 -0.75 4.63 4.93 3h1tA1 HIS 470 HB2 0.18 0.01 0.13 -0.04 3.26 3.55 3h1tA1 HIS 470 HB3 0.17 -0.08 -0.03 -0.04 3.20 3.22 3h1tA1 HIS 470 HD2 0.28 0.01 -0.02 -0.04 6.97 7.20 3h1tA1 HIS 470 HE1 0.07 -0.02 -0.05 -0.04 7.75 7.70 3h1tA1 PRO 471 HA 0.06 0.16 0.47 -0.51 4.44 4.63 3h1tA1 PRO 471 HB2 0.07 -0.03 0.01 -0.04 2.28 2.29 3h1tA1 PRO 471 HB3 0.05 -0.02 0.10 -0.04 2.02 2.09 3h1tA1 PRO 471 HG2 0.04 -0.02 0.02 -0.04 2.03 2.02 3h1tA1 PRO 471 HG3 0.03 0.12 -0.02 -0.04 2.03 2.12 3h1tA1 PRO 471 HD2 0.08 0.04 0.11 -0.04 3.68 3.87 3h1tA1 PRO 471 HD3 0.03 0.29 -0.19 -0.04 3.65 3.75 3h1tA1 ASP 472 H 0.14 0.08 -0.53 -0.55 8.40 7.54 3h1tA1 ASP 472 HA 0.00 0.28 0.91 -0.75 4.63 5.08 3h1tA1 ASP 472 HB2 0.01 0.01 0.06 -0.04 2.71 2.76 3h1tA1 ASP 472 HB3 0.13 -0.05 -0.07 -0.04 2.70 2.66 3h1tA1 TYR 473 H 0.19 0.42 -0.28 -0.55 8.29 8.07 3h1tA1 TYR 473 HA -0.04 0.00 0.43 -0.75 4.56 4.20 3h1tA1 TYR 473 HB2 0.02 0.17 0.05 -0.04 3.06 3.25 3h1tA1 TYR 473 HB3 -0.03 -0.06 0.07 -0.04 2.98 2.91 3h1tA1 TYR 473 HD2 -0.17 -0.02 -0.07 -0.04 7.15 6.86 3h1tA1 TYR 473 HE2 -0.55 0.05 0.01 -0.04 6.85 6.33 3h1tA1 VAL 474 H 0.04 0.17 -0.04 -0.55 8.24 7.86 3h1tA1 VAL 474 HA -0.22 0.28 1.05 -0.75 4.13 4.49 3h1tA1 VAL 474 HB -0.04 -0.03 -0.03 -0.04 2.12 1.99 3h1tA1 VAL 474 HG13 -0.11 -0.02 -0.04 -0.04 0.97 0.76 3h1tA1 VAL 474 HG23 0.08 -0.02 -0.20 -0.04 0.95 0.77 3h1tA1 ALA 475 H -0.21 0.68 0.36 -0.55 8.40 8.68 3h1tA1 ALA 475 HA -0.25 0.06 0.68 -0.75 4.34 4.07 3h1tA1 ALA 475 HB3 -0.52 0.04 -0.08 -0.04 1.41 0.80 3h1tA1 ARG 476 H -0.14 0.16 0.16 -0.55 8.46 8.08 3h1tA1 ARG 476 HA -0.14 0.18 1.02 -0.75 4.34 4.65 3h1tA1 ARG 476 HB2 -0.08 0.14 -0.06 -0.04 1.90 1.86 3h1tA1 ARG 476 HB3 -0.06 -0.02 0.11 -0.04 1.80 1.79 3h1tA1 ARG 476 HG2 -0.04 -0.17 -0.35 -0.04 1.67 1.07 3h1tA1 ARG 476 HG3 -0.07 0.09 -0.20 -0.04 1.67 1.45 3h1tA1 ARG 476 HD2 -0.03 -0.10 -0.14 -0.04 3.22 2.91 3h1tA1 ARG 476 HD3 -0.04 0.12 -0.35 -0.04 3.22 2.91 3h1tA1 VAL 477 H -0.13 0.81 0.28 -0.55 8.24 8.65 3h1tA1 VAL 477 HA -0.03 0.13 0.91 -0.75 4.13 4.39 3h1tA1 VAL 477 HB -0.15 0.02 0.09 -0.04 2.12 2.04 3h1tA1 VAL 477 HG13 -0.05 -0.03 -0.23 -0.04 0.97 0.62 3h1tA1 VAL 477 HG23 -0.08 0.06 -0.18 -0.04 0.95 0.71 3h1tA1 THR 478 H -0.02 0.29 0.08 -0.55 8.28 8.09 3h1tA1 THR 478 HA -0.02 0.10 0.82 -0.75 4.39 4.54 3h1tA1 THR 478 HB -0.03 0.11 -0.08 -0.04 4.32 4.28 3h1tA1 THR 478 HG23 -0.01 -0.03 -0.14 -0.04 1.22 1.00 3h1tA1 SER 479 H -0.00 0.10 0.20 -0.55 8.46 8.20 3h1tA1 SER 479 HA -0.00 0.18 0.44 -0.75 4.49 4.36 3h1tA1 SER 479 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 3h1tA1 SER 479 HB3 0.00 0.12 0.10 -0.04 3.93 4.11 3h1tA1 GLU 480 H -0.00 -0.02 -0.10 -0.55 8.60 7.93 3h1tA1 GLU 480 HA 0.00 0.14 0.43 -0.75 4.29 4.10 3h1tA1 GLU 480 HB2 -0.00 -0.08 0.03 -0.04 2.09 2.00 3h1tA1 GLU 480 HB3 0.00 0.11 -0.03 -0.04 1.99 2.03 3h1tA1 GLU 480 HG2 0.00 0.09 0.04 -0.04 2.34 2.43 3h1tA1 GLU 480 HG3 0.00 -0.10 0.06 -0.04 2.34 2.26 3h1tA1 GLU 481 H -0.00 0.04 -0.41 -0.55 8.60 7.68 3h1tA1 GLU 481 HA 0.01 0.16 0.53 -0.75 4.29 4.23 3h1tA1 GLU 481 HB2 0.01 -0.12 0.12 -0.04 2.09 2.05 3h1tA1 GLU 481 HB3 0.03 -0.00 0.18 -0.04 1.99 2.16 3h1tA1 GLU 481 HG2 -0.00 -0.15 -0.08 -0.04 2.34 2.07 3h1tA1 GLU 481 HG3 0.01 0.20 0.00 -0.04 2.34 2.51 3h1tA1 GLY 482 H -0.00 0.35 -0.55 -0.55 8.43 7.68 3h1tA1 GLY 482 HA2 -0.00 0.11 0.32 -0.51 4.01 3.93 3h1tA1 GLY 482 HA3 -0.00 -0.01 0.37 -0.51 4.01 3.86 3h1tA1 LYS 483 H -0.01 0.17 0.19 -0.55 8.42 8.22 3h1tA1 LYS 483 HA -0.02 0.07 0.49 -0.75 4.32 4.11 3h1tA1 LYS 483 HB2 -0.02 0.01 0.15 -0.04 1.87 1.98 3h1tA1 LYS 483 HB3 -0.02 0.00 0.12 -0.04 1.79 1.86 3h1tA1 LYS 483 HG2 -0.03 0.02 -0.12 -0.04 1.46 1.29 3h1tA1 LYS 483 HG3 -0.02 0.02 0.07 -0.04 1.46 1.48 3h1tA1 LYS 483 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 3h1tA1 LYS 483 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 3h1tA1 LYS 483 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 3h1tA1 LYS 483 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 3h1tA1 ILE 484 H -0.02 0.16 -0.05 -0.55 8.25 7.79 3h1tA1 ILE 484 HA -0.11 0.08 0.52 -0.75 4.18 3.91 3h1tA1 ILE 484 HB -0.00 0.12 0.15 -0.04 1.89 2.12 3h1tA1 ILE 484 HG12 -0.02 -0.10 0.08 -0.04 1.49 1.40 3h1tA1 ILE 484 HG13 -0.01 0.02 0.05 -0.04 1.21 1.23 3h1tA1 ILE 484 HG23 -0.04 0.01 -0.02 -0.04 0.93 0.83 3h1tA1 ILE 484 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 3h1tA1 GLY 485 H -0.01 0.65 -0.18 -0.55 8.43 8.35 3h1tA1 GLY 485 HA2 0.11 0.11 0.45 -0.51 4.01 4.17 3h1tA1 GLY 485 HA3 0.02 -0.03 0.24 -0.51 4.01 3.72 3h1tA1 LYS 486 H -0.02 0.45 -0.12 -0.55 8.42 8.17 3h1tA1 LYS 486 HA -0.01 0.00 0.30 -0.75 4.32 3.86 3h1tA1 LYS 486 HB2 -0.03 0.13 0.08 -0.04 1.87 2.01 3h1tA1 LYS 486 HB3 -0.01 0.00 0.02 -0.04 1.79 1.76 3h1tA1 LYS 486 HG2 -0.01 0.25 0.02 -0.04 1.46 1.68 3h1tA1 LYS 486 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.34 3h1tA1 LYS 486 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 3h1tA1 LYS 486 HD3 -0.01 -0.05 -0.08 -0.04 1.68 1.50 3h1tA1 LYS 486 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 3h1tA1 LYS 486 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 3h1tA1 GLY 487 H -0.09 0.36 -0.41 -0.55 8.43 7.75 3h1tA1 GLY 487 HA2 -0.05 0.01 0.40 -0.51 4.01 3.85 3h1tA1 GLY 487 HA3 -0.15 0.06 0.32 -0.51 4.01 3.74 3h1tA1 HIS 488 H -0.15 0.41 -0.10 -0.55 8.41 8.02 3h1tA1 HIS 488 HA 0.01 0.06 0.41 -0.75 4.63 4.36 3h1tA1 HIS 488 HB2 -0.05 0.10 0.12 -0.04 3.26 3.40 3h1tA1 HIS 488 HB3 -0.05 0.00 -0.08 -0.04 3.20 3.04 3h1tA1 HIS 488 HD2 -0.03 -0.04 -0.04 -0.04 6.97 6.82 3h1tA1 HIS 488 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 3h1tA1 LEU 489 H 0.06 0.46 -0.15 -0.55 8.37 8.19 3h1tA1 LEU 489 HA 0.04 0.05 0.33 -0.75 4.35 4.01 3h1tA1 LEU 489 HB2 -0.01 -0.08 -0.01 -0.04 1.64 1.50 3h1tA1 LEU 489 HB3 0.02 0.08 0.10 -0.04 1.64 1.80 3h1tA1 LEU 489 HG 0.05 0.05 -0.28 -0.04 1.64 1.42 3h1tA1 LEU 489 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 3h1tA1 LEU 489 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.73 3h1tA1 SER 490 H 0.03 0.58 -0.17 -0.55 8.46 8.36 3h1tA1 SER 490 HA 0.03 -0.01 0.36 -0.75 4.49 4.12 3h1tA1 SER 490 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 3h1tA1 SER 490 HB3 0.01 0.15 0.18 -0.04 3.93 4.23 3h1tA1 ARG 491 H 0.06 0.43 -0.13 -0.55 8.46 8.26 3h1tA1 ARG 491 HA 0.02 -0.04 0.48 -0.75 4.34 4.04 3h1tA1 ARG 491 HB2 0.09 0.11 0.15 -0.04 1.90 2.21 3h1tA1 ARG 491 HB3 0.05 0.04 0.09 -0.04 1.80 1.94 3h1tA1 ARG 491 HG2 0.02 -0.10 0.04 -0.04 1.67 1.59 3h1tA1 ARG 491 HG3 0.03 0.24 0.12 -0.04 1.67 2.02 3h1tA1 ARG 491 HD2 0.07 0.09 0.01 -0.04 3.22 3.35 3h1tA1 ARG 491 HD3 0.03 -0.07 0.01 -0.04 3.22 3.15 3h1tA1 PHE 492 H 0.20 0.38 -0.24 -0.55 8.34 8.12 3h1tA1 PHE 492 HA -0.04 0.17 0.23 -0.75 4.62 4.22 3h1tA1 PHE 492 HB2 -0.03 -0.01 -0.00 -0.04 3.15 3.06 3h1tA1 PHE 492 HB3 -0.03 0.04 0.12 -0.04 3.06 3.15 3h1tA1 PHE 492 HD2 -0.07 0.10 -0.26 -0.04 7.28 7.01 3h1tA1 PHE 492 HE2 -0.08 0.04 -0.15 -0.04 7.38 7.15 3h1tA1 PHE 492 HZ -0.08 -0.05 -0.31 -0.04 7.32 6.85 3h1tA1 GLN 493 H 0.11 0.40 -0.27 -0.55 8.47 8.16 3h1tA1 GLN 493 HA -0.17 -0.03 0.37 -0.75 4.36 3.78 3h1tA1 GLN 493 HB2 0.01 0.11 0.10 -0.04 2.15 2.33 3h1tA1 GLN 493 HB3 -0.02 0.02 0.10 -0.04 2.02 2.07 3h1tA1 GLN 493 HG2 0.10 -0.11 -0.26 -0.04 2.40 2.08 3h1tA1 GLN 493 HG3 0.17 0.19 -0.03 -0.04 2.39 2.68 3h1tA1 GLN 493 HE21 0.01 -0.09 -0.01 -0.04 6.97 6.84 3h1tA1 GLN 493 HE22 0.01 0.10 0.01 -0.04 7.69 7.77 3h1tA1 GLU 494 H -0.07 0.28 -0.48 -0.55 8.60 7.79 3h1tA1 GLU 494 HA -0.11 -0.07 0.50 -0.75 4.29 3.85 3h1tA1 GLU 494 HB2 -0.07 0.09 0.12 -0.04 2.09 2.18 3h1tA1 GLU 494 HB3 -0.08 -0.18 0.10 -0.04 1.99 1.79 3h1tA1 GLU 494 HG2 -0.04 -0.03 0.06 -0.04 2.34 2.29 3h1tA1 GLU 494 HG3 -0.02 0.15 0.29 -0.04 2.34 2.72 3h1tA1 LEU 495 H -0.21 0.04 0.23 -0.55 8.37 7.88 3h1tA1 LEU 495 HA -0.36 0.18 0.46 -0.75 4.35 3.88 3h1tA1 LEU 495 HB2 -0.69 -0.07 0.06 -0.04 1.64 0.90 3h1tA1 LEU 495 HB3 -1.23 0.02 0.08 -0.04 1.64 0.48 3h1tA1 LEU 495 HG -0.21 -0.04 0.17 -0.04 1.64 1.52 3h1tA1 LEU 495 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.80 3h1tA1 LEU 495 HD23 -0.18 0.04 0.06 -0.04 0.89 0.76 3h1tA1 GLU 496 H -0.20 -0.03 -0.10 -0.55 8.60 7.72 3h1tA1 GLU 496 HA -0.10 0.22 0.63 -0.75 4.29 4.29 3h1tA1 GLU 496 HB2 -0.07 -0.07 0.06 -0.04 2.09 1.98 3h1tA1 GLU 496 HB3 -0.04 -0.01 -0.02 -0.04 1.99 1.88 3h1tA1 GLU 496 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 3h1tA1 GLU 496 HG3 0.03 0.04 0.14 -0.04 2.34 2.51 3h1tA1 THR 497 H -0.10 0.25 -0.36 -0.55 8.28 7.52 3h1tA1 THR 497 HA -0.01 0.00 0.71 -0.75 4.39 4.34 3h1tA1 THR 497 HB 0.00 -0.01 0.03 -0.04 4.32 4.31 3h1tA1 THR 497 HG23 -0.02 -0.08 -0.00 -0.04 1.22 1.08 3h1tA1 SER 498 H 0.01 0.00 0.15 -0.55 8.46 8.08 3h1tA1 SER 498 HA 0.03 0.30 0.74 -0.75 4.49 4.81 3h1tA1 SER 498 HB2 0.02 -0.00 0.07 -0.04 3.95 4.00 3h1tA1 SER 498 HB3 -0.05 -0.00 0.03 -0.04 3.93 3.87 3h1tA1 THR 499 H 0.04 0.06 -0.04 -0.55 8.28 7.79 3h1tA1 THR 499 HA 0.02 0.29 0.26 -0.75 4.39 4.21 3h1tA1 THR 499 HB 0.05 0.06 -0.14 -0.04 4.32 4.24 3h1tA1 THR 499 HG23 -0.03 -0.02 -0.30 -0.04 1.22 0.83 3h1tA1 PRO 500 HA -0.04 0.17 0.38 -0.51 4.44 4.44 3h1tA1 PRO 500 HB2 0.01 -0.02 -0.22 -0.04 2.28 2.01 3h1tA1 PRO 500 HB3 -0.12 0.04 -0.17 -0.04 2.02 1.72 3h1tA1 PRO 500 HG2 0.03 -0.10 0.00 -0.04 2.03 1.93 3h1tA1 PRO 500 HG3 0.02 0.02 0.02 -0.04 2.03 2.06 3h1tA1 PRO 500 HD2 0.18 0.09 0.07 -0.04 3.68 3.97 3h1tA1 PRO 500 HD3 0.13 0.04 0.41 -0.04 3.65 4.19 3h1tA1 VAL 501 H -0.34 0.53 0.38 -0.55 8.24 8.26 3h1tA1 VAL 501 HA -0.05 0.26 0.83 -0.75 4.13 4.42 3h1tA1 VAL 501 HB -1.08 -0.04 0.21 -0.04 2.12 1.17 3h1tA1 VAL 501 HG13 -0.21 0.05 -0.24 -0.04 0.97 0.53 3h1tA1 VAL 501 HG23 -0.32 0.03 0.10 -0.04 0.95 0.71 3h1tA1 ILE 502 H -0.37 0.44 0.37 -0.55 8.25 8.14 3h1tA1 ILE 502 HA -0.14 0.39 1.13 -0.75 4.18 4.81 3h1tA1 ILE 502 HB -0.21 -0.16 0.11 -0.04 1.89 1.60 3h1tA1 ILE 502 HG12 -0.59 0.04 0.02 -0.04 1.49 0.92 3h1tA1 ILE 502 HG13 -0.17 -0.06 -0.07 -0.04 1.21 0.87 3h1tA1 ILE 502 HG23 -0.12 -0.02 -0.18 -0.04 0.93 0.57 3h1tA1 ILE 502 HD13 -0.12 0.04 -0.21 -0.04 0.88 0.55 3h1tA1 LEU 503 H -0.33 0.66 0.42 -0.55 8.37 8.56 3h1tA1 LEU 503 HA -0.32 0.37 1.09 -0.75 4.35 4.74 3h1tA1 LEU 503 HB2 -0.69 -0.01 0.13 -0.04 1.64 1.02 3h1tA1 LEU 503 HB3 -0.44 -0.11 -0.03 -0.04 1.64 1.02 3h1tA1 LEU 503 HG -1.61 0.14 -0.24 -0.04 1.64 -0.11 3h1tA1 LEU 503 HD13 -0.75 -0.02 -0.13 -0.04 0.93 -0.01 3h1tA1 LEU 503 HD23 -0.29 0.02 -0.24 -0.04 0.89 0.34 3h1tA1 THR 504 H -0.22 0.50 0.47 -0.55 8.28 8.48 3h1tA1 THR 504 HA -0.24 0.24 1.10 -0.75 4.39 4.74 3h1tA1 THR 504 HB -0.16 -0.05 0.19 -0.04 4.32 4.27 3h1tA1 THR 504 HG23 -0.14 0.05 -0.07 -0.04 1.22 1.02 3h1tA1 THR 505 H -0.23 0.67 0.40 -0.55 8.28 8.57 3h1tA1 THR 505 HA -0.10 0.06 0.53 -0.75 4.39 4.12 3h1tA1 THR 505 HB -0.21 0.18 -0.22 -0.04 4.32 4.02 3h1tA1 THR 505 HG23 -0.39 0.05 -0.35 -0.04 1.22 0.49 3h1tA1 SER 506 H 0.00 -0.07 0.09 -0.55 8.46 7.93 3h1tA1 SER 506 HA 0.09 0.42 0.84 -0.75 4.49 5.08 3h1tA1 SER 506 HB2 0.07 0.19 -0.14 -0.04 3.95 4.03 3h1tA1 SER 506 HB3 0.05 -0.01 -0.48 -0.04 3.93 3.45 3h1tA1 GLN 507 H 0.05 -0.11 0.21 -0.55 8.47 8.07 3h1tA1 GLN 507 HA 0.09 0.34 0.97 -0.75 4.36 5.00 3h1tA1 GLN 507 HB2 0.04 0.03 0.01 -0.04 2.15 2.20 3h1tA1 GLN 507 HB3 0.03 -0.07 0.14 -0.04 2.02 2.08 3h1tA1 GLN 507 HG2 0.02 0.03 -0.01 -0.04 2.40 2.40 3h1tA1 GLN 507 HG3 0.02 0.00 -0.09 -0.04 2.39 2.29 3h1tA1 GLN 507 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 3h1tA1 GLN 507 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 3h1tA1 LEU 508 H 0.03 -0.05 0.19 -0.55 8.37 7.99 3h1tA1 LEU 508 HA 0.02 0.11 0.32 -0.75 4.35 4.05 3h1tA1 LEU 508 HB2 0.01 -0.13 0.14 -0.04 1.64 1.61 3h1tA1 LEU 508 HB3 -0.00 0.09 0.04 -0.04 1.64 1.73 3h1tA1 LEU 508 HG 0.01 0.09 -0.22 -0.04 1.64 1.47 3h1tA1 LEU 508 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 3h1tA1 LEU 508 HD23 -0.01 0.01 -0.26 -0.04 0.89 0.59 3h1tA1 LEU 509 H 0.06 0.03 -0.37 -0.55 8.37 7.55 3h1tA1 LEU 509 HA 0.05 0.10 0.79 -0.75 4.35 4.54 3h1tA1 LEU 509 HB2 -0.07 0.02 -0.13 -0.04 1.64 1.42 3h1tA1 LEU 509 HB3 0.01 0.12 0.04 -0.04 1.64 1.77 3h1tA1 LEU 509 HG -0.09 -0.08 -0.11 -0.04 1.64 1.32 3h1tA1 LEU 509 HD13 -0.23 0.04 -0.15 -0.04 0.93 0.54 3h1tA1 LEU 509 HD23 -0.03 0.01 -0.34 -0.04 0.89 0.49 3h1tA1 THR 510 H 0.14 0.59 -0.22 -0.55 8.28 8.24 3h1tA1 THR 510 HA -0.03 0.11 0.33 -0.75 4.39 4.05 3h1tA1 THR 510 HB -0.08 -0.01 -0.02 -0.04 4.32 4.16 3h1tA1 THR 510 HG23 -0.09 -0.02 0.06 -0.04 1.22 1.13 3h1tA1 THR 511 H 0.03 0.08 -0.18 -0.55 8.28 7.66 3h1tA1 THR 511 HA 0.01 0.34 0.79 -0.75 4.39 4.77 3h1tA1 THR 511 HB 0.00 0.02 0.11 -0.04 4.32 4.41 3h1tA1 THR 511 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.00 3h1tA1 GLY 512 H 0.05 -0.12 -0.25 -0.55 8.43 7.56 3h1tA1 GLY 512 HA2 0.02 0.06 0.54 -0.51 4.01 4.13 3h1tA1 GLY 512 HA3 0.02 0.07 0.34 -0.51 4.01 3.93 3h1tA1 VAL 513 H 0.06 0.21 -0.14 -0.55 8.24 7.81 3h1tA1 VAL 513 HA 0.05 0.17 0.79 -0.75 4.13 4.39 3h1tA1 VAL 513 HB 0.10 0.09 -0.15 -0.04 2.12 2.12 3h1tA1 VAL 513 HG13 0.16 -0.00 -0.13 -0.04 0.97 0.96 3h1tA1 VAL 513 HG23 0.05 0.02 0.00 -0.04 0.95 0.99 3h1tA1 ASP 514 H 0.05 0.22 -0.04 -0.55 8.40 8.07 3h1tA1 ASP 514 HA 0.01 0.20 0.74 -0.75 4.63 4.83 3h1tA1 ASP 514 HB2 0.01 -0.01 -0.08 -0.04 2.71 2.59 3h1tA1 ASP 514 HB3 0.01 -0.02 0.17 -0.04 2.70 2.81 3h1tA1 ALA 515 H 0.01 0.30 -0.17 -0.55 8.40 7.99 3h1tA1 ALA 515 HA -0.09 0.30 0.93 -0.75 4.34 4.72 3h1tA1 ALA 515 HB3 -0.11 0.02 -0.07 -0.04 1.41 1.21 3h1tA1 PRO 516 HA -0.06 0.12 0.39 -0.51 4.44 4.38 3h1tA1 PRO 516 HB2 -0.03 0.04 -0.17 -0.04 2.28 2.09 3h1tA1 PRO 516 HB3 -0.02 -0.02 -0.01 -0.04 2.02 1.93 3h1tA1 PRO 516 HG2 -0.11 0.01 0.07 -0.04 2.03 1.97 3h1tA1 PRO 516 HG3 -0.06 -0.02 0.05 -0.04 2.03 1.96 3h1tA1 PRO 516 HD2 -0.09 0.30 0.21 -0.04 3.68 4.06 3h1tA1 PRO 516 HD3 -0.05 0.04 -0.07 -0.04 3.65 3.53 3h1tA1 THR 517 H -0.16 0.13 -0.23 -0.55 8.28 7.47 3h1tA1 THR 517 HA -0.07 0.14 0.52 -0.75 4.39 4.22 3h1tA1 THR 517 HB -0.11 0.00 0.19 -0.04 4.32 4.37 3h1tA1 THR 517 HG23 -0.08 -0.01 0.04 -0.04 1.22 1.13 3h1tA1 CYS 518 H -0.13 0.32 -0.66 -0.55 8.50 7.49 3h1tA1 CYS 518 HA -0.09 0.01 0.45 -0.75 4.58 4.20 3h1tA1 CYS 518 HB2 -0.03 -0.05 0.03 -0.04 2.97 2.88 3h1tA1 CYS 518 HB3 -0.08 0.16 0.11 -0.04 2.97 3.12 3h1tA1 LYS 519 H -0.00 0.57 0.37 -0.55 8.42 8.81 3h1tA1 LYS 519 HA 0.00 0.27 1.00 -0.75 4.32 4.84 3h1tA1 LYS 519 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.85 3h1tA1 LYS 519 HB3 -0.12 -0.12 0.14 -0.04 1.79 1.66 3h1tA1 LYS 519 HG2 -0.13 0.04 -0.04 -0.04 1.46 1.30 3h1tA1 LYS 519 HG3 -0.07 0.35 -0.03 -0.04 1.46 1.67 3h1tA1 LYS 519 HD2 -0.04 -0.09 0.09 -0.04 1.69 1.61 3h1tA1 LYS 519 HD3 -0.13 -0.09 0.05 -0.04 1.68 1.47 3h1tA1 LYS 519 HE2 -0.10 0.02 -0.02 -0.04 2.99 2.85 3h1tA1 LYS 519 HE3 -0.04 0.05 0.02 -0.04 2.99 2.98 3h1tA1 ASN 520 H 0.08 0.42 0.25 -0.55 8.53 8.74 3h1tA1 ASN 520 HA 0.17 0.17 1.05 -0.75 4.76 5.40 3h1tA1 ASN 520 HB2 0.09 -0.01 0.07 -0.04 2.88 2.99 3h1tA1 ASN 520 HB3 0.08 -0.10 -0.07 -0.04 2.79 2.65 3h1tA1 ASN 520 HD21 0.27 0.01 -0.11 -0.04 7.03 7.16 3h1tA1 ASN 520 HD22 0.14 0.06 -0.14 -0.04 7.74 7.75 3h1tA1 VAL 521 H 0.18 0.73 0.33 -0.55 8.24 8.93 3h1tA1 VAL 521 HA 0.14 0.16 0.98 -0.75 4.13 4.65 3h1tA1 VAL 521 HB 0.22 0.03 0.19 -0.04 2.12 2.52 3h1tA1 VAL 521 HG13 0.10 -0.04 -0.20 -0.04 0.97 0.79 3h1tA1 VAL 521 HG23 0.07 0.02 -0.18 -0.04 0.95 0.82 3h1tA1 VAL 522 H 0.12 0.77 0.36 -0.55 8.24 8.94 3h1tA1 VAL 522 HA 0.06 0.27 1.25 -0.75 4.13 4.95 3h1tA1 VAL 522 HB 0.06 -0.05 0.14 -0.04 2.12 2.23 3h1tA1 VAL 522 HG13 0.21 -0.02 -0.17 -0.04 0.97 0.95 3h1tA1 VAL 522 HG23 0.05 0.02 -0.22 -0.04 0.95 0.76 3h1tA1 LEU 523 H 0.05 0.69 0.42 -0.55 8.37 8.99 3h1tA1 LEU 523 HA 0.15 0.18 0.97 -0.75 4.35 4.89 3h1tA1 LEU 523 HB2 0.03 -0.15 0.41 -0.04 1.64 1.89 3h1tA1 LEU 523 HB3 0.08 -0.07 0.14 -0.04 1.64 1.75 3h1tA1 LEU 523 HG 0.01 0.15 -0.09 -0.04 1.64 1.67 3h1tA1 LEU 523 HD13 0.12 -0.03 -0.00 -0.04 0.93 0.97 3h1tA1 LEU 523 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.76 3h1tA1 ALA 524 H 0.16 0.70 0.25 -0.55 8.40 8.96 3h1tA1 ALA 524 HA 0.09 0.09 0.78 -0.75 4.34 4.54 3h1tA1 ALA 524 HB3 0.14 0.02 -0.06 -0.04 1.41 1.47 3h1tA1 ARG 525 H 0.13 0.15 0.00 -0.55 8.46 8.19 3h1tA1 ARG 525 HA 0.16 0.07 0.65 -0.75 4.34 4.47 3h1tA1 ARG 525 HB2 0.13 -0.01 -0.16 -0.04 1.90 1.82 3h1tA1 ARG 525 HB3 0.18 0.07 -0.75 -0.04 1.80 1.26 3h1tA1 ARG 525 HG2 0.13 -0.10 -0.12 -0.04 1.67 1.54 3h1tA1 ARG 525 HG3 0.09 -0.07 -0.67 -0.04 1.67 0.98 3h1tA1 ARG 525 HD2 0.22 -0.01 -0.27 -0.04 3.22 3.12 3h1tA1 ARG 525 HD3 0.04 -0.07 -0.14 -0.04 3.22 3.01 3h1tA1 VAL 526 H 0.11 0.16 0.08 -0.55 8.24 8.04 3h1tA1 VAL 526 HA 0.11 0.08 0.59 -0.75 4.13 4.16 3h1tA1 VAL 526 HB 0.09 -0.01 0.16 -0.04 2.12 2.32 3h1tA1 VAL 526 HG13 0.10 0.01 -0.18 -0.04 0.97 0.86 3h1tA1 VAL 526 HG23 0.09 0.01 -0.04 -0.04 0.95 0.97 3h1tA1 VAL 527 H 0.15 0.17 0.17 -0.55 8.24 8.18 3h1tA1 VAL 527 HA 0.02 0.12 0.68 -0.75 4.13 4.20 3h1tA1 VAL 527 HB 0.20 -0.02 0.18 -0.04 2.12 2.44 3h1tA1 VAL 527 HG13 -0.34 -0.04 -0.05 -0.04 0.97 0.50 3h1tA1 VAL 527 HG23 0.06 0.04 -0.04 -0.04 0.95 0.96 3h1tA1 ASN 528 H 0.03 0.17 0.11 -0.55 8.53 8.30 3h1tA1 ASN 528 HA 0.16 0.27 0.92 -0.75 4.76 5.36 3h1tA1 ASN 528 HB2 0.08 0.02 -0.00 -0.04 2.88 2.93 3h1tA1 ASN 528 HB3 0.06 0.00 0.03 -0.04 2.79 2.84 3h1tA1 ASN 528 HD21 0.08 -0.01 0.01 -0.04 7.03 7.07 3h1tA1 ASN 528 HD22 0.09 -0.02 -0.06 -0.04 7.74 7.71 3h1tA1 SER 529 H -0.09 0.11 -0.15 -0.55 8.46 7.78 3h1tA1 SER 529 HA 0.13 0.25 0.44 -0.75 4.49 4.56 3h1tA1 SER 529 HB2 0.05 0.06 0.12 -0.04 3.95 4.14 3h1tA1 SER 529 HB3 0.05 0.11 -0.32 -0.04 3.93 3.73 3h1tA1 SER 531 HA -0.08 0.06 0.29 -0.75 4.49 4.00 3h1tA1 SER 531 HB2 0.03 -0.06 -0.04 -0.04 3.95 3.84 3h1tA1 SER 531 HB3 0.04 0.04 -0.08 -0.04 3.93 3.88 3h1tA1 GLU 532 H -0.08 0.12 -0.92 -0.55 8.60 7.17 3h1tA1 GLU 532 HA -0.09 0.10 0.40 -0.75 4.29 3.94 3h1tA1 GLU 532 HB2 -0.06 0.01 0.04 -0.04 2.09 2.04 3h1tA1 GLU 532 HB3 -0.13 -0.01 0.11 -0.04 1.99 1.92 3h1tA1 GLU 532 HG2 -0.16 0.01 -0.20 -0.04 2.34 1.96 3h1tA1 GLU 532 HG3 -0.13 0.03 0.05 -0.04 2.34 2.25 3h1tA1 PHE 533 H -0.22 0.50 0.29 -0.55 8.34 8.36 3h1tA1 PHE 533 HA -0.32 0.02 0.42 -0.75 4.62 3.98 3h1tA1 PHE 533 HB2 -1.06 0.00 0.09 -0.04 3.15 2.14 3h1tA1 PHE 533 HB3 -0.46 0.02 0.00 -0.04 3.06 2.58 3h1tA1 PHE 533 HD2 -0.13 -0.03 -0.13 -0.04 7.28 6.95 3h1tA1 PHE 533 HE2 0.00 -0.04 -0.20 -0.04 7.38 7.10 3h1tA1 PHE 533 HZ -0.01 0.01 -0.13 -0.04 7.32 7.15 3h1tA1 LYS 534 H -0.02 0.12 -0.25 -0.55 8.42 7.72 3h1tA1 LYS 534 HA -0.12 0.08 0.38 -0.75 4.32 3.90 3h1tA1 LYS 534 HB2 -0.05 0.05 0.03 -0.04 1.87 1.87 3h1tA1 LYS 534 HB3 0.01 0.08 0.01 -0.04 1.79 1.84 3h1tA1 LYS 534 HG2 0.16 0.02 -0.02 -0.04 1.46 1.59 3h1tA1 LYS 534 HG3 0.06 -0.06 -0.01 -0.04 1.46 1.41 3h1tA1 LYS 534 HD2 -0.19 0.00 0.05 -0.04 1.69 1.51 3h1tA1 LYS 534 HD3 0.07 0.05 0.03 -0.04 1.68 1.79 3h1tA1 LYS 534 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.83 3h1tA1 LYS 534 HE3 -0.34 -0.01 0.02 -0.04 2.99 2.62 3h1tA1 GLN 535 H -0.14 0.27 -0.37 -0.55 8.47 7.68 3h1tA1 GLN 535 HA -0.08 0.07 0.50 -0.75 4.36 4.10 3h1tA1 GLN 535 HB2 -0.13 0.01 0.16 -0.04 2.15 2.14 3h1tA1 GLN 535 HB3 -0.09 0.20 -0.08 -0.04 2.02 2.01 3h1tA1 GLN 535 HG2 -0.03 -0.00 -0.02 -0.04 2.40 2.31 3h1tA1 GLN 535 HG3 -0.05 0.13 0.01 -0.04 2.39 2.45 3h1tA1 GLN 535 HE21 -0.00 -0.06 -0.11 -0.04 6.97 6.75 3h1tA1 GLN 535 HE22 0.00 -0.03 -0.09 -0.04 7.69 7.54 3h1tA1 ILE 536 H -0.33 0.38 -0.10 -0.55 8.25 7.65 3h1tA1 ILE 536 HA -0.52 0.08 0.43 -0.75 4.18 3.42 3h1tA1 ILE 536 HB -0.55 0.10 0.24 -0.04 1.89 1.63 3h1tA1 ILE 536 HG12 -1.44 -0.02 0.00 -0.04 1.49 -0.01 3h1tA1 ILE 536 HG13 -0.50 0.11 0.10 -0.04 1.21 0.87 3h1tA1 ILE 536 HG23 -0.61 -0.02 -0.16 -0.04 0.93 0.09 3h1tA1 ILE 536 HD13 -0.39 -0.05 -0.05 -0.04 0.88 0.35 3h1tA1 VAL 537 H -0.47 0.55 -0.00 -0.55 8.24 7.77 3h1tA1 VAL 537 HA -0.15 0.02 0.31 -0.75 4.13 3.56 3h1tA1 VAL 537 HB -0.29 0.03 0.06 -0.04 2.12 1.88 3h1tA1 VAL 537 HG13 -0.13 0.01 -0.11 -0.04 0.97 0.70 3h1tA1 VAL 537 HG23 -0.80 0.01 -0.02 -0.04 0.95 0.10 3h1tA1 GLY 538 H -0.14 0.31 -0.59 -0.55 8.43 7.46 3h1tA1 GLY 538 HA2 -0.05 0.01 0.43 -0.51 4.01 3.88 3h1tA1 GLY 538 HA3 -0.04 0.02 0.34 -0.51 4.01 3.82 3h1tA1 ARG 539 H -0.11 0.47 -0.57 -0.55 8.46 7.69 3h1tA1 ARG 539 HA -0.03 0.08 0.52 -0.75 4.34 4.15 3h1tA1 ARG 539 HB2 0.04 0.06 0.08 -0.04 1.90 2.03 3h1tA1 ARG 539 HB3 0.07 -0.07 0.00 -0.04 1.80 1.75 3h1tA1 ARG 539 HG2 0.02 0.12 0.19 -0.04 1.67 1.97 3h1tA1 ARG 539 HG3 0.36 -0.18 0.03 -0.04 1.67 1.84 3h1tA1 ARG 539 HD2 0.12 -0.03 0.02 -0.04 3.22 3.29 3h1tA1 ARG 539 HD3 0.05 -0.01 0.04 -0.04 3.22 3.26 3h1tA1 GLY 540 H -0.40 0.27 -0.23 -0.55 8.43 7.53 3h1tA1 GLY 540 HA2 -0.38 0.34 0.86 -0.51 4.01 4.33 3h1tA1 GLY 540 HA3 -1.04 -0.04 0.16 -0.51 4.01 2.57 3h1tA1 THR 541 H -0.33 0.10 -0.19 -0.55 8.28 7.32 3h1tA1 THR 541 HA -0.03 0.19 0.41 -0.75 4.39 4.21 3h1tA1 THR 541 HB 0.12 -0.09 0.14 -0.04 4.32 4.45 3h1tA1 THR 541 HG23 0.19 0.04 -0.02 -0.04 1.22 1.38 3h1tA1 ARG 542 H -0.11 0.11 -0.47 -0.55 8.46 7.43 3h1tA1 ARG 542 HA 0.04 0.06 0.57 -0.75 4.34 4.25 3h1tA1 ARG 542 HB2 -0.03 -0.03 -0.00 -0.04 1.90 1.80 3h1tA1 ARG 542 HB3 -0.04 0.08 -0.01 -0.04 1.80 1.79 3h1tA1 ARG 542 HG2 -0.01 -0.07 -0.04 -0.04 1.67 1.51 3h1tA1 ARG 542 HG3 0.03 0.07 0.07 -0.04 1.67 1.80 3h1tA1 ARG 542 HD2 0.03 0.11 0.11 -0.04 3.22 3.43 3h1tA1 ARG 542 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 3h1tA1 LEU 543 H 0.08 0.13 0.17 -0.55 8.37 8.21 3h1tA1 LEU 543 HA 0.07 0.28 0.73 -0.75 4.35 4.67 3h1tA1 LEU 543 HB2 0.11 0.01 0.04 -0.04 1.64 1.77 3h1tA1 LEU 543 HB3 0.08 -0.14 -0.02 -0.04 1.64 1.52 3h1tA1 LEU 543 HG 0.13 -0.02 -0.50 -0.04 1.64 1.21 3h1tA1 LEU 543 HD13 0.10 -0.03 -0.28 -0.04 0.93 0.69 3h1tA1 LEU 543 HD23 0.11 0.01 -0.05 -0.04 0.89 0.92 3h1tA1 ARG 544 H 0.06 0.73 0.09 -0.55 8.46 8.78 3h1tA1 ARG 544 HA 0.07 0.05 0.60 -0.75 4.34 4.31 3h1tA1 ARG 544 HB2 0.03 0.22 -0.30 -0.04 1.90 1.81 3h1tA1 ARG 544 HB3 0.11 -0.15 0.14 -0.04 1.80 1.86 3h1tA1 ARG 544 HG2 0.04 0.18 -0.04 -0.04 1.67 1.80 3h1tA1 ARG 544 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.58 3h1tA1 ARG 544 HD2 0.29 -0.12 0.04 -0.04 3.22 3.38 3h1tA1 ARG 544 HD3 0.10 -0.02 0.13 -0.04 3.22 3.39 3h1tA1 GLU 545 H 0.05 0.24 0.06 -0.55 8.60 8.41 3h1tA1 GLU 545 HA 0.03 0.08 0.22 -0.75 4.29 3.86 3h1tA1 GLU 545 HB2 0.03 0.11 0.09 -0.04 2.09 2.28 3h1tA1 GLU 545 HB3 0.02 -0.05 0.06 -0.04 1.99 1.98 3h1tA1 GLU 545 HG2 -0.01 -0.02 -0.18 -0.04 2.34 2.09 3h1tA1 GLU 545 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.30 3h1tA1 ASP 546 H 0.03 0.03 -0.44 -0.55 8.40 7.47 3h1tA1 ASP 546 HA -0.10 0.04 0.35 -0.75 4.63 4.16 3h1tA1 ASP 546 HB2 0.03 -0.02 0.06 -0.04 2.71 2.73 3h1tA1 ASP 546 HB3 0.12 0.02 0.01 -0.04 2.70 2.81 3h1tA1 TYR 547 H 0.13 0.31 -0.24 -0.55 8.29 7.93 3h1tA1 TYR 547 HA -0.02 0.15 0.78 -0.75 4.56 4.71 3h1tA1 TYR 547 HB2 -0.03 -0.01 0.12 -0.04 3.06 3.09 3h1tA1 TYR 547 HB3 -0.04 0.10 0.22 -0.04 2.98 3.22 3h1tA1 TYR 547 HD2 -0.02 0.01 -0.02 -0.04 7.15 7.07 3h1tA1 TYR 547 HE2 -0.02 -0.03 -0.07 -0.04 6.85 6.69 3h1tA1 GLY 548 H -0.01 0.44 -0.37 -0.55 8.43 7.94 3h1tA1 GLY 548 HA2 0.01 -0.02 0.28 -0.51 4.01 3.78 3h1tA1 GLY 548 HA3 0.02 0.03 0.39 -0.51 4.01 3.94 3h1tA1 LYS 549 H 0.04 0.51 -0.45 -0.55 8.42 7.97 3h1tA1 LYS 549 HA -0.05 0.19 0.82 -0.75 4.32 4.53 3h1tA1 LYS 549 HB2 -0.01 0.08 -0.07 -0.04 1.87 1.84 3h1tA1 LYS 549 HB3 0.04 -0.18 0.01 -0.04 1.79 1.61 3h1tA1 LYS 549 HG2 -0.02 0.45 -0.04 -0.04 1.46 1.81 3h1tA1 LYS 549 HG3 0.03 -0.25 -0.16 -0.04 1.46 1.04 3h1tA1 LYS 549 HD2 -0.05 -0.18 -0.03 -0.04 1.69 1.38 3h1tA1 LYS 549 HD3 -0.06 0.00 -0.14 -0.04 1.68 1.44 3h1tA1 LYS 549 HE2 0.07 -0.17 -0.24 -0.04 2.99 2.61 3h1tA1 LYS 549 HE3 0.04 -0.04 -0.14 -0.04 2.99 2.82 3h1tA1 LEU 550 H -0.05 0.19 0.14 -0.55 8.37 8.10 3h1tA1 LEU 550 HA 0.11 0.13 0.94 -0.75 4.35 4.78 3h1tA1 LEU 550 HB2 0.28 0.02 -0.02 -0.04 1.64 1.88 3h1tA1 LEU 550 HB3 0.18 -0.01 -0.00 -0.04 1.64 1.76 3h1tA1 LEU 550 HG 0.06 -0.05 -0.50 -0.04 1.64 1.10 3h1tA1 LEU 550 HD13 0.05 -0.00 -0.10 -0.04 0.93 0.84 3h1tA1 LEU 550 HD23 0.05 0.02 -0.01 -0.04 0.89 0.90 3h1tA1 TRP 551 H -0.17 0.18 0.24 -0.55 7.97 7.68 3h1tA1 TRP 551 HA 0.28 0.21 0.55 -0.75 4.62 4.91 3h1tA1 TRP 551 HB2 0.22 0.02 0.01 -0.04 3.23 3.44 3h1tA1 TRP 551 HB3 0.25 0.05 -0.11 -0.04 3.23 3.38 3h1tA1 TRP 551 HD1 0.11 -0.05 -0.21 -0.04 7.22 7.02 3h1tA1 TRP 551 HE1 0.22 -0.01 -0.06 -0.04 10.20 10.32 3h1tA1 TRP 551 HE3 0.08 0.13 -0.21 -0.04 7.59 7.55 3h1tA1 TRP 551 HZ2 0.15 0.00 -0.06 -0.04 7.44 7.49 3h1tA1 TRP 551 HZ3 0.12 -0.07 -0.19 -0.04 7.13 6.94 3h1tA1 TRP 551 HH2 0.12 -0.03 -0.09 -0.04 7.19 7.16 3h1tA1 PHE 552 H 0.46 0.50 0.35 -0.55 8.34 9.09 3h1tA1 PHE 552 HA -0.19 0.19 0.83 -0.75 4.62 4.70 3h1tA1 PHE 552 HB2 0.03 -0.02 0.01 -0.04 3.15 3.14 3h1tA1 PHE 552 HB3 0.02 0.25 -0.13 -0.04 3.06 3.16 3h1tA1 PHE 552 HD2 0.13 0.03 -0.25 -0.04 7.28 7.15 3h1tA1 PHE 552 HE2 0.09 0.05 -0.20 -0.04 7.38 7.28 3h1tA1 PHE 552 HZ -0.05 -0.05 -0.14 -0.04 7.32 7.03 3h1tA1 ASN 553 H 0.25 0.68 0.38 -0.55 8.53 9.30 3h1tA1 ASN 553 HA 0.11 0.11 1.06 -0.75 4.76 5.28 3h1tA1 ASN 553 HB2 0.23 -0.01 0.14 -0.04 2.88 3.20 3h1tA1 ASN 553 HB3 0.28 -0.07 -0.02 -0.04 2.79 2.94 3h1tA1 ASN 553 HD21 0.25 0.01 -0.05 -0.04 7.03 7.20 3h1tA1 ASN 553 HD22 0.24 0.12 0.05 -0.04 7.74 8.11 3h1tA1 ILE 554 H -0.06 0.70 0.34 -0.55 8.25 8.68 3h1tA1 ILE 554 HA 0.06 0.35 1.05 -0.75 4.18 4.88 3h1tA1 ILE 554 HB -0.07 -0.02 0.22 -0.04 1.89 1.97 3h1tA1 ILE 554 HG12 0.11 0.05 -0.03 -0.04 1.49 1.58 3h1tA1 ILE 554 HG13 -0.15 0.05 -0.32 -0.04 1.21 0.75 3h1tA1 ILE 554 HG23 -0.04 -0.04 -0.13 -0.04 0.93 0.69 3h1tA1 ILE 554 HD13 -0.31 -0.01 -0.08 -0.04 0.88 0.43 3h1tA1 ILE 555 H -0.02 0.45 0.15 -0.55 8.25 8.28 3h1tA1 ILE 555 HA -0.12 0.21 0.91 -0.75 4.18 4.43 3h1tA1 ILE 555 HB -0.13 -0.04 0.15 -0.04 1.89 1.82 3h1tA1 ILE 555 HG12 -0.64 0.05 -0.05 -0.04 1.49 0.82 3h1tA1 ILE 555 HG13 -0.25 0.01 -0.05 -0.04 1.21 0.89 3h1tA1 ILE 555 HG23 -0.56 -0.01 -0.13 -0.04 0.93 0.20 3h1tA1 ILE 555 HD13 -0.14 -0.02 -0.20 -0.04 0.88 0.48 3h1tA1 ASP 556 H -0.20 0.79 0.37 -0.55 8.40 8.81 3h1tA1 ASP 556 HA -0.10 0.08 1.07 -0.75 4.63 4.92 3h1tA1 ASP 556 HB2 -0.02 0.15 0.02 -0.04 2.71 2.82 3h1tA1 ASP 556 HB3 -0.07 -0.02 0.30 -0.04 2.70 2.87 3h1tA1 TYR 557 H -0.10 0.57 0.37 -0.55 8.29 8.58 3h1tA1 TYR 557 HA -0.30 0.28 0.82 -0.75 4.56 4.61 3h1tA1 TYR 557 HB2 -0.55 0.25 0.22 -0.04 3.06 2.95 3h1tA1 TYR 557 HB3 -1.61 -0.04 0.12 -0.04 2.98 1.41 3h1tA1 TYR 557 HD2 -0.32 0.03 -0.09 -0.04 7.15 6.74 3h1tA1 TYR 557 HE2 -0.18 0.02 -0.12 -0.04 6.85 6.53 3h1tA1 THR 558 H -0.02 -0.01 0.02 -0.55 8.28 7.72 3h1tA1 THR 558 HA 0.05 0.16 0.47 -0.75 4.39 4.32 3h1tA1 THR 558 HB 0.07 0.06 0.04 -0.04 4.32 4.46 3h1tA1 THR 558 HG23 0.08 0.04 0.03 -0.04 1.22 1.33 3h1tA1 GLY 559 H -0.02 0.04 -0.28 -0.55 8.43 7.62 3h1tA1 GLY 559 HA2 -0.01 0.03 0.17 -0.51 4.01 3.69 3h1tA1 GLY 559 HA3 0.01 0.16 0.41 -0.51 4.01 4.09 3h1tA1 SER 560 H 0.01 -0.15 -0.07 -0.55 8.46 7.71 3h1tA1 SER 560 HA -0.02 0.09 0.29 -0.75 4.49 4.10 3h1tA1 SER 560 HB2 -0.05 -0.02 0.05 -0.04 3.95 3.89 3h1tA1 SER 560 HB3 -0.01 0.47 0.23 -0.04 3.93 4.58 3h1tA1 ALA 561 H 0.06 0.11 0.05 -0.55 8.40 8.08 3h1tA1 ALA 561 HA 0.14 0.13 0.39 -0.75 4.34 4.24 3h1tA1 ALA 561 HB3 0.26 0.02 0.13 -0.04 1.41 1.78 3h1tA1 THR 562 H 0.10 0.00 -0.15 -0.55 8.28 7.69 3h1tA1 THR 562 HA 0.11 0.13 0.28 -0.75 4.39 4.16 3h1tA1 THR 562 HB 0.10 0.12 -0.00 -0.04 4.32 4.50 3h1tA1 THR 562 HG23 0.18 0.01 -0.03 -0.04 1.22 1.34 3h1tA1 GLN 563 H -0.04 0.24 -0.47 -0.55 8.47 7.65 3h1tA1 GLN 563 HA -0.04 0.15 0.66 -0.75 4.36 4.37 3h1tA1 GLN 563 HB2 -0.07 0.05 0.09 -0.04 2.15 2.18 3h1tA1 GLN 563 HB3 -0.05 0.03 0.01 -0.04 2.02 1.97 3h1tA1 GLN 563 HG2 -0.01 0.03 -0.16 -0.04 2.40 2.21 3h1tA1 GLN 563 HG3 -0.02 -0.17 -0.11 -0.04 2.39 2.06 3h1tA1 GLN 563 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 3h1tA1 GLN 563 HE22 -0.01 0.03 -0.06 -0.04 7.69 7.61 3h1tA1 ASN 564 H -0.17 0.69 0.14 -0.55 8.53 8.64 3h1tA1 ASN 564 HA -0.30 0.05 0.41 -0.75 4.76 4.17 3h1tA1 ASN 564 HB2 -0.28 0.02 0.00 -0.04 2.88 2.58 3h1tA1 ASN 564 HB3 -0.90 -0.00 0.03 -0.04 2.79 1.88 3h1tA1 ASN 564 HD21 -0.19 -0.00 -0.00 -0.04 7.03 6.79 3h1tA1 ASN 564 HD22 -0.18 -0.03 -0.02 -0.04 7.74 7.47 3h1tA1 PHE 565 H -0.39 0.56 -0.11 -0.55 8.34 7.85 3h1tA1 PHE 565 HA -0.28 0.17 0.72 -0.75 4.62 4.47 3h1tA1 PHE 565 HB2 -1.89 0.05 -0.00 -0.04 3.15 1.27 3h1tA1 PHE 565 HB3 -0.75 -0.06 0.07 -0.04 3.06 2.28 3h1tA1 PHE 565 HD2 -0.32 0.06 -0.00 -0.04 7.28 6.98 3h1tA1 PHE 565 HE2 -0.05 -0.05 -0.03 -0.04 7.38 7.21 3h1tA1 PHE 565 HZ -0.03 0.08 -0.21 -0.04 7.32 7.12 3h1tA1 ALA 566 H -0.17 0.29 -0.66 -0.55 8.40 7.32 3h1tA1 ALA 566 HA -0.02 0.01 0.36 -0.75 4.34 3.93 3h1tA1 ALA 566 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 3h1tA1 ASP 567 H 0.02 0.18 0.04 -0.55 8.40 8.09 3h1tA1 ASP 567 HA -0.02 0.16 0.75 -0.75 4.63 4.76 3h1tA1 ASP 567 HB2 0.03 0.20 -0.24 -0.04 2.71 2.65 3h1tA1 ASP 567 HB3 0.10 -0.01 0.17 -0.04 2.70 2.92 3h1tA1 PRO 568 HA -0.30 0.30 0.39 -0.51 4.44 4.31 3h1tA1 PRO 568 HB2 -0.28 0.03 -0.02 -0.04 2.28 1.97 3h1tA1 PRO 568 HB3 -1.28 0.05 -0.06 -0.04 2.02 0.70 3h1tA1 PRO 568 HG2 -0.13 0.07 -0.02 -0.04 2.03 1.91 3h1tA1 PRO 568 HG3 -0.34 0.08 -0.06 -0.04 2.03 1.67 3h1tA1 PRO 568 HD2 -0.08 0.09 0.11 -0.04 3.68 3.76 3h1tA1 PRO 568 HD3 -0.07 0.20 -0.21 -0.04 3.65 3.53 3h1tA1 ASP 569 H -0.04 0.13 -0.16 -0.55 8.40 7.77 3h1tA1 ASP 569 HA -0.03 0.12 0.39 -0.75 4.63 4.36 3h1tA1 ASP 569 HB2 0.03 -0.05 0.07 -0.04 2.71 2.71 3h1tA1 ASP 569 HB3 0.03 0.07 -0.02 -0.04 2.70 2.73 3h1tA1 PHE 570 H 0.13 0.07 -0.17 -0.55 8.34 7.82 3h1tA1 PHE 570 HA -0.05 0.15 0.75 -0.75 4.62 4.72 3h1tA1 PHE 570 HB2 -0.03 -0.01 0.05 -0.04 3.15 3.11 3h1tA1 PHE 570 HB3 -0.01 0.06 0.07 -0.04 3.06 3.15 3h1tA1 PHE 570 HD2 -0.01 0.03 -0.06 -0.04 7.28 7.20 3h1tA1 PHE 570 HE2 -0.01 0.07 -0.08 -0.04 7.38 7.31 3h1tA1 PHE 570 HZ -0.00 0.29 -0.11 -0.04 7.32 7.46 3h1tA1 ASP 571 H 0.08 0.52 0.08 -0.55 8.40 8.53 3h1tA1 ASP 571 HA 0.01 0.05 0.90 -0.75 4.63 4.84 3h1tA1 ASP 571 HB2 0.13 0.15 -0.02 -0.04 2.71 2.92 3h1tA1 ASP 571 HB3 0.21 -0.00 0.04 -0.04 2.70 2.90 3h1tA1 GLY 572 H -0.09 0.26 -0.02 -0.55 8.43 8.03 3h1tA1 GLY 572 HA2 -0.16 0.06 0.39 -0.51 4.01 3.80 3h1tA1 GLY 572 HA3 -0.05 0.12 0.56 -0.51 4.01 4.12 3h1tA1 TYR 573 H 0.09 0.10 0.14 -0.55 8.29 8.07 3h1tA1 TYR 573 HA 0.04 0.10 0.70 -0.75 4.56 4.65 3h1tA1 TYR 573 HB2 -0.04 0.00 0.04 -0.04 3.06 3.02 3h1tA1 TYR 573 HB3 -0.03 0.10 0.07 -0.04 2.98 3.08 3h1tA1 TYR 573 HD2 -0.01 0.03 0.01 -0.04 7.15 7.14 3h1tA1 TYR 573 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 3h1tA1 PRO 574 HA -0.56 0.13 0.68 -0.51 4.44 4.19 3h1tA1 PRO 574 HB2 -0.07 0.15 0.09 -0.04 2.28 2.41 3h1tA1 PRO 574 HB3 0.29 -0.01 0.01 -0.04 2.02 2.27 3h1tA1 PRO 574 HG2 0.02 0.01 -0.16 -0.04 2.03 1.86 3h1tA1 PRO 574 HG3 0.12 -0.05 0.00 -0.04 2.03 2.07 3h1tA1 PRO 574 HD2 0.20 0.02 0.16 -0.04 3.68 4.02 3h1tA1 PRO 574 HD3 0.20 0.12 0.09 -0.04 3.65 4.02 3h1tA1 GLU 575 H -0.33 0.30 0.29 -0.55 8.60 8.32 3h1tA1 GLU 575 HA -0.14 0.04 0.43 -0.75 4.29 3.86 3h1tA1 GLU 575 HB2 -0.38 -0.05 0.09 -0.04 2.09 1.71 3h1tA1 GLU 575 HB3 -0.32 -0.03 0.03 -0.04 1.99 1.63 3h1tA1 GLU 575 HG2 -0.23 -0.03 0.21 -0.04 2.34 2.25 3h1tA1 GLU 575 HG3 -0.07 0.03 -0.01 -0.04 2.34 2.26 3h1tA1 ILE 576 H -0.22 0.21 0.13 -0.55 8.25 7.82 3h1tA1 ILE 576 HA -0.12 0.23 0.93 -0.75 4.18 4.47 3h1tA1 ILE 576 HB -0.18 -0.06 0.02 -0.04 1.89 1.63 3h1tA1 ILE 576 HG12 -0.24 0.01 -0.08 -0.04 1.49 1.13 3h1tA1 ILE 576 HG13 -0.22 0.11 -0.18 -0.04 1.21 0.88 3h1tA1 ILE 576 HG23 -0.05 0.00 -0.08 -0.04 0.93 0.76 3h1tA1 ILE 576 HD13 -0.53 -0.07 -0.21 -0.04 0.88 0.03 3h1tA1 GLU 577 H -0.05 0.25 0.08 -0.55 8.60 8.34 3h1tA1 GLU 577 HA -0.05 0.22 0.88 -0.75 4.29 4.59 3h1tA1 GLU 577 HB2 0.01 0.07 -0.12 -0.04 2.09 2.01 3h1tA1 GLU 577 HB3 -0.00 -0.00 0.09 -0.04 1.99 2.03 3h1tA1 GLU 577 HG2 0.01 -0.02 -0.27 -0.04 2.34 2.02 3h1tA1 GLU 577 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 3h1tA1 ASP 578 H 0.03 0.63 0.35 -0.55 8.40 8.86 3h1tA1 ASP 578 HA 0.02 0.18 0.84 -0.75 4.63 4.92 3h1tA1 ASP 578 HB2 0.06 0.02 0.12 -0.04 2.71 2.87 3h1tA1 ASP 578 HB3 0.04 0.05 0.05 -0.04 2.70 2.80 3h1tA1 GLU 579 H 0.03 0.27 0.23 -0.55 8.60 8.59 3h1tA1 GLU 579 HA 0.02 0.38 0.98 -0.75 4.29 4.91 3h1tA1 GLU 579 HB2 0.01 -0.03 -0.11 -0.04 2.09 1.92 3h1tA1 GLU 579 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 3h1tA1 GLU 579 HG2 0.01 0.03 -0.33 -0.04 2.34 2.01 3h1tA1 GLU 579 HG3 -0.00 -0.05 -0.11 -0.04 2.34 2.15 3h1tA1 VAL 580 H 0.00 0.62 0.40 -0.55 8.24 8.71 3h1tA1 VAL 580 HA 0.03 0.16 0.94 -0.75 4.13 4.51 3h1tA1 VAL 580 HB 0.07 0.04 0.05 -0.04 2.12 2.24 3h1tA1 VAL 580 HG13 0.07 -0.00 -0.17 -0.04 0.97 0.83 3h1tA1 VAL 580 HG23 0.04 0.02 -0.06 -0.04 0.95 0.91 3h1tA1 VAL 581 H 0.04 0.21 0.23 -0.55 8.24 8.16 3h1tA1 VAL 581 HA 0.03 0.32 0.90 -0.75 4.13 4.63 3h1tA1 VAL 581 HB 0.03 0.06 0.14 -0.04 2.12 2.31 3h1tA1 VAL 581 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.80 3h1tA1 VAL 581 HG23 0.02 0.00 -0.07 -0.04 0.95 0.87 3h1tA1 ILE 582 H 0.05 0.58 0.38 -0.55 8.25 8.72 3h1tA1 ILE 582 HA 0.08 0.19 0.93 -0.75 4.18 4.63 3h1tA1 ILE 582 HB 0.06 0.05 -0.21 -0.04 1.89 1.75 3h1tA1 ILE 582 HG12 0.11 0.09 -0.38 -0.04 1.49 1.27 3h1tA1 ILE 582 HG13 -0.05 0.01 -0.31 -0.04 1.21 0.82 3h1tA1 ILE 582 HG23 0.14 -0.06 -0.20 -0.04 0.93 0.77 3h1tA1 ILE 582 HD13 0.29 -0.03 -0.65 -0.04 0.88 0.45 3h1tA1 ASP 583 H 0.07 0.71 0.25 -0.55 8.40 8.88 3h1tA1 ASP 583 HA 0.04 0.10 0.73 -0.75 4.63 4.75 3h1tA1 ASP 583 HB2 0.03 -0.07 0.20 -0.04 2.71 2.83 3h1tA1 ASP 583 HB3 0.04 0.12 0.08 -0.04 2.70 2.89 3h1tA1 GLU 584 H 0.02 0.19 0.16 -0.55 8.60 8.42 3h1tA1 GLU 584 HA 0.00 0.13 0.42 -0.75 4.29 4.09 3h1tA1 GLU 584 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 3h1tA1 GLU 584 HB3 -0.01 0.07 0.15 -0.04 1.99 2.15 3h1tA1 GLU 584 HG2 0.01 -0.06 0.09 -0.04 2.34 2.34 3h1tA1 GLU 584 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 3h1tA1 ASP 585 H 0.03 -0.05 -0.50 -0.55 8.40 7.33 3h1tA1 ASP 585 HA 0.00 0.25 0.86 -0.75 4.63 4.98 3h1tA1 ASP 585 HB2 0.03 -0.07 -0.03 -0.04 2.71 2.60 3h1tA1 ASP 585 HB3 0.02 0.09 0.07 -0.04 2.70 2.84 3h1tA1 GLY 586 H 0.06 0.37 -0.15 -0.55 8.43 8.16 3h1tA1 GLY 586 HA2 0.15 0.03 0.21 -0.51 4.01 3.89 3h1tA1 GLY 586 HA3 0.12 0.26 0.62 -0.51 4.01 4.49 3h1tA1 GLU 587 H 0.08 -0.12 -0.10 -0.55 8.60 7.91 3h1tA1 GLU 587 HA 0.10 0.22 0.72 -0.75 4.29 4.57 3h1tA1 GLU 587 HB2 0.05 -0.12 0.01 -0.04 2.09 2.00 3h1tA1 GLU 587 HB3 0.05 0.11 0.04 -0.04 1.99 2.15 3h1tA1 GLU 587 HG2 0.05 -0.06 -0.28 -0.04 2.34 2.01 3h1tA1 GLU 587 HG3 0.04 -0.03 -0.06 -0.04 2.34 2.24 3h1tA1 GLU 588 H 0.12 0.16 0.11 -0.55 8.60 8.45 3h1tA1 GLU 588 HA 0.10 0.17 0.68 -0.75 4.29 4.49 3h1tA1 GLU 588 HB2 0.08 -0.04 0.03 -0.04 2.09 2.12 3h1tA1 GLU 588 HB3 0.09 0.08 0.11 -0.04 1.99 2.22 3h1tA1 GLU 588 HG2 0.22 0.01 -0.08 -0.04 2.34 2.45 3h1tA1 GLU 588 HG3 0.19 -0.00 0.03 -0.04 2.34 2.52 3h1tA1 VAL 589 H 0.05 0.54 0.26 -0.55 8.24 8.55 3h1tA1 VAL 589 HA 0.04 0.16 0.87 -0.75 4.13 4.45 3h1tA1 VAL 589 HB 0.03 0.04 0.01 -0.04 2.12 2.15 3h1tA1 VAL 589 HG13 0.04 0.00 -0.22 -0.04 0.97 0.75 3h1tA1 VAL 589 HG23 0.04 0.00 -0.23 -0.04 0.95 0.71 3h1tA1 VAL 590 H 0.03 0.16 0.04 -0.55 8.24 7.91 3h1tA1 VAL 590 HA 0.02 0.28 0.82 -0.75 4.13 4.50 3h1tA1 VAL 590 HB 0.02 0.02 0.05 -0.04 2.12 2.17 3h1tA1 VAL 590 HG13 0.03 0.03 -0.13 -0.04 0.97 0.85 3h1tA1 VAL 590 HG23 0.02 0.00 -0.06 -0.04 0.95 0.88