============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TYR 3 0.840 80.563 87.037 51.673 -99.200 -91.000 TRP 39 1.040 61.738 72.896 41.298 -99.200 -91.000 TRP6 39 1.020 63.646 71.619 41.837 -99.200 -91.000 TYR 46 0.840 50.700 78.447 35.383 -99.200 -91.000 TYR 56 0.840 47.128 69.040 47.743 -99.200 -91.000 PHE 57 1.000 41.986 63.561 43.309 -99.200 -91.000 HIS 60 0.900 47.057 63.723 47.852 -99.200 -91.000 PHE 63 1.000 56.083 61.407 44.384 -99.200 -91.000 PHE 74 1.000 57.525 55.738 41.067 -99.200 -91.000 HIS 84 0.900 65.347 59.816 51.825 -99.200 -91.000 PHE 85 1.000 60.013 61.273 42.807 -99.200 -91.000 TYR 88 0.840 57.696 72.664 45.841 -99.200 -91.000 PHE 96 1.000 55.363 66.161 40.873 -99.200 -91.000 TYR 97 0.840 62.445 67.852 46.084 -99.200 -91.000 PHE 149 1.000 50.897 83.633 55.537 -99.200 -91.000 TYR 151 0.840 39.726 82.240 55.754 -99.200 -91.000 HIS 153 0.900 48.213 84.166 48.821 -99.200 -91.000 PHE 157 1.000 47.306 88.698 44.861 -99.200 -91.000 HIS 175 0.900 30.831 66.136 42.654 -99.200 -91.000 TYR 184 0.840 47.469 70.517 36.755 -99.200 -91.000 HIS 188 0.900 47.754 73.734 33.210 -99.200 -91.000 PHE 189 1.000 52.271 67.961 35.713 -99.200 -91.000 HIS 204 0.900 75.056 71.066 32.037 -99.200 -91.000 HIS 214 0.900 65.846 57.961 30.178 -99.200 -91.000 PHE 215 1.000 62.935 64.664 31.681 -99.200 -91.000 PHE 220 1.000 54.995 66.740 15.002 -99.200 -91.000 TYR 222 0.840 51.792 79.121 16.650 -99.200 -91.000 PHE 235 1.000 46.761 94.129 47.189 -99.200 -91.000 HIS 251 0.900 47.405 82.195 63.963 -99.200 -91.000 TRP 261 1.040 59.027 85.287 41.423 -99.200 -91.000 TRP6 261 1.020 60.322 84.533 43.247 -99.200 -91.000 HIS 270 0.900 63.210 89.136 49.682 -99.200 -91.000 TYR 279 0.840 59.607 87.528 70.337 -99.200 -91.000 PHE 283 1.000 63.154 84.160 67.449 -99.200 -91.000 HIS 288 0.900 69.443 93.035 76.539 -99.200 -91.000 HIS 300 0.900 55.530 97.526 76.028 -99.200 -91.000 HIS 304 0.900 50.989 83.301 72.332 -99.200 -91.000 PHE 306 1.000 57.842 90.505 64.846 -99.200 -91.000 PHE 309 1.000 53.568 88.050 54.446 -99.200 -91.000 TYR 313 0.840 52.337 84.490 44.245 -99.200 -91.000 PHE 319 1.000 57.312 94.389 52.253 -99.200 -91.000 PHE 321 1.000 52.321 93.749 59.903 -99.200 -91.000 HIS 322 0.900 50.912 84.811 60.893 -99.200 -91.000 PHE 323 1.000 49.638 90.883 64.760 -99.200 -91.000 PHE 335 1.000 50.434 102.551 67.920 -99.200 -91.000 TRP 341 1.040 55.211 97.257 56.996 -99.200 -91.000 TRP6 341 1.020 53.083 96.618 56.243 -99.200 -91.000 HIS 359 0.900 68.691 87.960 59.525 -99.200 -91.000 HIS 381 0.900 68.218 81.784 41.410 -99.200 -91.000 TYR 385 0.840 64.504 86.155 40.735 -99.200 -91.000 TRP 394 1.040 70.388 86.167 44.977 -99.200 -91.000 TRP6 394 1.020 68.824 87.624 43.974 -99.200 -91.000 TYR 413 0.840 57.133 98.352 45.512 -99.200 -91.000 TYR 415 0.840 53.311 107.828 53.762 -99.200 -91.000 TYR 433 0.840 41.111 98.387 54.957 -99.200 -91.000 TYR 441 0.840 47.382 108.644 56.755 -99.200 -91.000 TRP 442 1.040 52.407 112.657 60.823 -99.200 -91.000 TRP6 442 1.020 54.433 113.351 59.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1iA1 ALA 2 HA 0.01 -0.05 0.14 -0.75 4.34 3.69 3h1iA1 ALA 2 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 3h1iA1 THR 3 H 0.02 0.09 0.06 -0.55 8.28 7.90 3h1iA1 THR 3 HA 0.06 0.06 0.27 -0.75 4.39 4.02 3h1iA1 THR 3 HB 0.06 -0.03 0.07 -0.04 4.32 4.38 3h1iA1 THR 3 HG23 0.03 0.03 0.08 -0.04 1.22 1.32 3h1iA1 TYR 4 H 0.17 0.13 0.13 -0.55 8.29 8.17 3h1iA1 TYR 4 HA 0.01 0.11 0.36 -0.75 4.56 4.28 3h1iA1 TYR 4 HB2 0.01 0.07 0.14 -0.04 3.06 3.24 3h1iA1 TYR 4 HB3 0.01 -0.09 0.19 -0.04 2.98 3.05 3h1iA1 TYR 4 HD2 0.01 -0.02 -0.01 -0.04 7.15 7.10 3h1iA1 TYR 4 HE2 0.02 0.03 -0.06 -0.04 6.85 6.81 3h1iA1 ALA 5 H -0.02 0.09 -0.05 -0.55 8.40 7.87 3h1iA1 ALA 5 HA -0.52 0.05 0.31 -0.75 4.34 3.42 3h1iA1 ALA 5 HB3 -0.06 -0.00 0.03 -0.04 1.41 1.34 3h1iA1 GLN 6 H -0.06 0.09 -0.21 -0.55 8.47 7.74 3h1iA1 GLN 6 HA -0.06 -0.04 0.38 -0.75 4.36 3.89 3h1iA1 GLN 6 HB2 -0.02 0.21 0.01 -0.04 2.15 2.31 3h1iA1 GLN 6 HB3 -0.02 -0.02 0.00 -0.04 2.02 1.94 3h1iA1 GLN 6 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.35 3h1iA1 GLN 6 HG3 -0.02 -0.11 0.03 -0.04 2.39 2.24 3h1iA1 GLN 6 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 3h1iA1 GLN 6 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.64 3h1iA1 THR 7 H -0.04 0.58 0.01 -0.55 8.28 8.28 3h1iA1 THR 7 HA -0.02 -0.04 0.33 -0.75 4.39 3.91 3h1iA1 THR 7 HB 0.01 -0.07 0.09 -0.04 4.32 4.31 3h1iA1 THR 7 HG23 0.02 0.04 0.02 -0.04 1.22 1.26 3h1iA1 LEU 8 H -0.16 0.63 -0.54 -0.55 8.37 7.77 3h1iA1 LEU 8 HA -0.06 0.02 0.50 -0.75 4.35 4.06 3h1iA1 LEU 8 HB2 -0.21 0.40 0.21 -0.04 1.64 2.00 3h1iA1 LEU 8 HB3 -0.11 -0.19 -0.07 -0.04 1.64 1.23 3h1iA1 LEU 8 HG -0.59 0.02 -0.15 -0.04 1.64 0.88 3h1iA1 LEU 8 HD13 -0.30 -0.02 -0.11 -0.04 0.93 0.46 3h1iA1 LEU 8 HD23 0.00 -0.04 -0.13 -0.04 0.89 0.69 3h1iA1 GLN 9 H -0.08 0.34 0.10 -0.55 8.47 8.28 3h1iA1 GLN 9 HA -0.05 0.04 0.53 -0.75 4.36 4.13 3h1iA1 GLN 9 HB2 -0.04 -0.01 0.07 -0.04 2.15 2.14 3h1iA1 GLN 9 HB3 -0.05 -0.07 0.08 -0.04 2.02 1.94 3h1iA1 GLN 9 HG2 -0.06 0.14 0.23 -0.04 2.40 2.67 3h1iA1 GLN 9 HG3 -0.04 0.03 -0.01 -0.04 2.39 2.33 3h1iA1 GLN 9 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 3h1iA1 GLN 9 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 3h1iA1 ASN 10 H -0.04 0.30 -0.37 -0.55 8.53 7.87 3h1iA1 ASN 10 HA -0.02 0.03 0.45 -0.75 4.76 4.46 3h1iA1 ASN 10 HB2 -0.02 0.11 0.06 -0.04 2.88 2.99 3h1iA1 ASN 10 HB3 -0.02 -0.04 -0.06 -0.04 2.79 2.63 3h1iA1 ASN 10 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 3h1iA1 ASN 10 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 3h1iA1 ILE 11 H -0.03 0.21 -0.29 -0.55 8.25 7.59 3h1iA1 ILE 11 HA -0.02 0.00 0.38 -0.75 4.18 3.78 3h1iA1 ILE 11 HB -0.03 0.08 0.18 -0.04 1.89 2.08 3h1iA1 ILE 11 HG12 -0.01 -0.05 0.12 -0.04 1.49 1.51 3h1iA1 ILE 11 HG13 -0.02 0.29 0.30 -0.04 1.21 1.75 3h1iA1 ILE 11 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.76 3h1iA1 ILE 11 HD13 -0.00 -0.05 0.08 -0.04 0.88 0.87 3h1iA1 PRO 12 HA -0.03 -0.04 0.52 -0.51 4.44 4.38 3h1iA1 PRO 12 HB2 -0.03 -0.01 0.19 -0.04 2.28 2.39 3h1iA1 PRO 12 HB3 -0.02 -0.02 0.23 -0.04 2.02 2.17 3h1iA1 PRO 12 HG2 -0.02 -0.06 0.16 -0.04 2.03 2.07 3h1iA1 PRO 12 HG3 -0.02 0.16 0.23 -0.04 2.03 2.36 3h1iA1 PRO 12 HD2 -0.02 -0.02 0.25 -0.04 3.68 3.85 3h1iA1 PRO 12 HD3 -0.02 0.14 0.25 -0.04 3.65 3.99 3h1iA1 GLU 13 H -0.04 0.07 0.24 -0.55 8.60 8.32 3h1iA1 GLU 13 HA -0.06 0.01 0.39 -0.75 4.29 3.88 3h1iA1 GLU 13 HB2 -0.05 0.04 0.18 -0.04 2.09 2.22 3h1iA1 GLU 13 HB3 -0.05 -0.06 0.07 -0.04 1.99 1.90 3h1iA1 GLU 13 HG2 -0.07 0.09 -0.17 -0.04 2.34 2.15 3h1iA1 GLU 13 HG3 -0.06 -0.02 0.08 -0.04 2.34 2.31 3h1iA1 THR 14 H -0.07 0.09 0.17 -0.55 8.28 7.91 3h1iA1 THR 14 HA -0.08 0.23 1.00 -0.75 4.39 4.79 3h1iA1 THR 14 HB -0.08 -0.07 0.16 -0.04 4.32 4.29 3h1iA1 THR 14 HG23 -0.08 0.04 -0.20 -0.04 1.22 0.94 3h1iA1 ASN 15 H -0.18 0.24 0.29 -0.55 8.53 8.32 3h1iA1 ASN 15 HA -0.18 0.06 0.49 -0.75 4.76 4.38 3h1iA1 ASN 15 HB2 -0.90 -0.05 0.14 -0.04 2.88 2.03 3h1iA1 ASN 15 HB3 -0.73 0.01 0.05 -0.04 2.79 2.08 3h1iA1 ASN 15 HD21 -0.07 0.00 0.07 -0.04 7.03 6.99 3h1iA1 ASN 15 HD22 -0.15 -0.08 0.11 -0.04 7.74 7.57 3h1iA1 VAL 16 H -0.12 0.21 0.27 -0.55 8.24 8.05 3h1iA1 VAL 16 HA 0.03 0.33 0.99 -0.75 4.13 4.73 3h1iA1 VAL 16 HB -0.02 -0.06 0.04 -0.04 2.12 2.04 3h1iA1 VAL 16 HG13 0.02 0.04 -0.03 -0.04 0.97 0.95 3h1iA1 VAL 16 HG23 -0.05 0.02 -0.26 -0.04 0.95 0.62 3h1iA1 THR 17 H 0.10 0.60 0.39 -0.55 8.28 8.82 3h1iA1 THR 17 HA 0.05 0.14 0.74 -0.75 4.39 4.57 3h1iA1 THR 17 HB 0.06 -0.03 0.11 -0.04 4.32 4.42 3h1iA1 THR 17 HG23 0.16 -0.03 -0.19 -0.04 1.22 1.12 3h1iA1 THR 18 H 0.03 0.18 0.18 -0.55 8.28 8.12 3h1iA1 THR 18 HA 0.03 0.19 1.12 -0.75 4.39 4.98 3h1iA1 THR 18 HB 0.02 -0.05 0.03 -0.04 4.32 4.28 3h1iA1 THR 18 HG23 0.01 0.07 0.07 -0.04 1.22 1.33 3h1iA1 LEU 19 H 0.02 0.37 0.11 -0.55 8.37 8.32 3h1iA1 LEU 19 HA 0.02 0.08 0.57 -0.75 4.35 4.27 3h1iA1 LEU 19 HB2 0.02 -0.09 0.02 -0.04 1.64 1.56 3h1iA1 LEU 19 HB3 0.03 -0.03 0.16 -0.04 1.64 1.75 3h1iA1 LEU 19 HG 0.04 0.04 -0.10 -0.04 1.64 1.58 3h1iA1 LEU 19 HD13 0.09 0.01 -0.08 -0.04 0.93 0.91 3h1iA1 LEU 19 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.76 3h1iA1 ASP 20 H 0.01 0.13 0.18 -0.55 8.40 8.16 3h1iA1 ASP 20 HA 0.00 0.17 0.46 -0.75 4.63 4.51 3h1iA1 ASP 20 HB2 -0.01 -0.01 0.11 -0.04 2.71 2.76 3h1iA1 ASP 20 HB3 -0.01 0.05 0.10 -0.04 2.70 2.80 3h1iA1 ASN 21 H 0.01 -0.02 -0.20 -0.55 8.53 7.78 3h1iA1 ASN 21 HA -0.00 0.08 0.44 -0.75 4.76 4.53 3h1iA1 ASN 21 HB2 0.01 -0.07 -0.07 -0.04 2.88 2.71 3h1iA1 ASN 21 HB3 0.01 0.41 0.09 -0.04 2.79 3.26 3h1iA1 ASN 21 HD21 -0.00 0.04 0.01 -0.04 7.03 7.03 3h1iA1 ASN 21 HD22 0.00 -0.01 -0.11 -0.04 7.74 7.58 3h1iA1 GLY 22 H 0.00 0.14 -0.42 -0.55 8.43 7.61 3h1iA1 GLY 22 HA2 0.01 0.08 0.25 -0.51 4.01 3.84 3h1iA1 GLY 22 HA3 -0.00 0.18 0.79 -0.51 4.01 4.47 3h1iA1 LEU 23 H -0.02 -0.08 -0.26 -0.55 8.37 7.45 3h1iA1 LEU 23 HA -0.06 0.63 0.34 -0.75 4.35 4.50 3h1iA1 LEU 23 HB2 -0.11 -0.07 0.07 -0.04 1.64 1.48 3h1iA1 LEU 23 HB3 -0.04 -0.14 -0.03 -0.04 1.64 1.39 3h1iA1 LEU 23 HG -0.10 0.01 -0.14 -0.04 1.64 1.36 3h1iA1 LEU 23 HD13 -0.30 0.08 -0.14 -0.04 0.93 0.53 3h1iA1 LEU 23 HD23 -0.36 -0.02 -0.08 -0.04 0.89 0.38 3h1iA1 ARG 24 H -0.03 0.32 0.27 -0.55 8.46 8.47 3h1iA1 ARG 24 HA 0.02 0.13 1.07 -0.75 4.34 4.81 3h1iA1 ARG 24 HB2 0.01 0.04 0.18 -0.04 1.90 2.09 3h1iA1 ARG 24 HB3 0.02 -0.05 0.05 -0.04 1.80 1.79 3h1iA1 ARG 24 HG2 0.02 -0.07 0.06 -0.04 1.67 1.63 3h1iA1 ARG 24 HG3 0.01 0.29 -0.23 -0.04 1.67 1.69 3h1iA1 ARG 24 HD2 0.01 -0.08 -0.02 -0.04 3.22 3.10 3h1iA1 ARG 24 HD3 0.01 -0.06 0.01 -0.04 3.22 3.14 3h1iA1 VAL 25 H 0.06 0.40 0.27 -0.55 8.24 8.41 3h1iA1 VAL 25 HA 0.08 0.31 1.23 -0.75 4.13 5.01 3h1iA1 VAL 25 HB 0.08 -0.08 0.05 -0.04 2.12 2.13 3h1iA1 VAL 25 HG13 0.11 -0.00 -0.15 -0.04 0.97 0.89 3h1iA1 VAL 25 HG23 0.09 -0.02 -0.18 -0.04 0.95 0.80 3h1iA1 ALA 26 H 0.11 0.81 0.44 -0.55 8.40 9.21 3h1iA1 ALA 26 HA 0.11 0.16 0.73 -0.75 4.34 4.59 3h1iA1 ALA 26 HB3 0.01 -0.00 -0.02 -0.04 1.41 1.36 3h1iA1 SER 27 H -0.03 0.48 0.31 -0.55 8.46 8.67 3h1iA1 SER 27 HA 0.01 0.02 0.63 -0.75 4.49 4.40 3h1iA1 SER 27 HB2 0.06 0.17 0.13 -0.04 3.95 4.28 3h1iA1 SER 27 HB3 0.10 0.06 0.03 -0.04 3.93 4.08 3h1iA1 GLU 28 H -0.00 0.46 0.40 -0.55 8.60 8.92 3h1iA1 GLU 28 HA -0.04 0.20 1.01 -0.75 4.29 4.70 3h1iA1 GLU 28 HB2 -0.05 0.01 -0.01 -0.04 2.09 2.00 3h1iA1 GLU 28 HB3 -0.03 -0.10 0.20 -0.04 1.99 2.02 3h1iA1 GLU 28 HG2 -0.02 -0.07 -0.18 -0.04 2.34 2.02 3h1iA1 GLU 28 HG3 -0.04 0.24 0.06 -0.04 2.34 2.56 3h1iA1 GLU 29 H -0.01 0.20 0.23 -0.55 8.60 8.47 3h1iA1 GLU 29 HA 0.01 0.21 0.92 -0.75 4.29 4.67 3h1iA1 GLU 29 HB2 0.02 -0.07 0.21 -0.04 2.09 2.21 3h1iA1 GLU 29 HB3 0.00 -0.01 0.19 -0.04 1.99 2.13 3h1iA1 GLU 29 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 3h1iA1 GLU 29 HG3 0.02 0.08 0.16 -0.04 2.34 2.56 3h1iA1 SER 30 H 0.00 0.58 0.38 -0.55 8.46 8.87 3h1iA1 SER 30 HA -0.00 0.23 0.81 -0.75 4.49 4.77 3h1iA1 SER 30 HB2 -0.00 -0.07 0.16 -0.04 3.95 4.00 3h1iA1 SER 30 HB3 -0.01 0.13 -0.08 -0.04 3.93 3.93 3h1iA1 SER 31 H -0.00 0.19 0.11 -0.55 8.46 8.21 3h1iA1 SER 31 HA -0.00 0.20 0.69 -0.75 4.49 4.63 3h1iA1 SER 31 HB2 -0.00 0.02 0.19 -0.04 3.95 4.12 3h1iA1 SER 31 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99 3h1iA1 GLN 32 H -0.00 0.00 -0.53 -0.55 8.47 7.40 3h1iA1 GLN 32 HA -0.00 0.17 0.65 -0.75 4.36 4.43 3h1iA1 GLN 32 HB2 -0.00 -0.05 0.09 -0.04 2.15 2.15 3h1iA1 GLN 32 HB3 -0.00 0.09 0.24 -0.04 2.02 2.31 3h1iA1 GLN 32 HG2 -0.00 -0.03 0.00 -0.04 2.40 2.33 3h1iA1 GLN 32 HG3 -0.01 -0.11 0.04 -0.04 2.39 2.27 3h1iA1 GLN 32 HE21 -0.00 0.03 0.02 -0.04 6.97 6.98 3h1iA1 GLN 32 HE22 -0.01 -0.03 0.05 -0.04 7.69 7.66 3h1iA1 PRO 33 HA -0.01 0.08 0.47 -0.51 4.44 4.48 3h1iA1 PRO 33 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.31 3h1iA1 PRO 33 HB3 -0.01 0.06 0.17 -0.04 2.02 2.21 3h1iA1 PRO 33 HG2 -0.01 -0.03 0.11 -0.04 2.03 2.06 3h1iA1 PRO 33 HG3 -0.01 0.07 0.13 -0.04 2.03 2.18 3h1iA1 PRO 33 HD2 -0.01 0.03 0.34 -0.04 3.68 4.00 3h1iA1 PRO 33 HD3 -0.00 0.32 0.35 -0.04 3.65 4.28 3h1iA1 THR 34 H -0.01 0.06 -0.29 -0.55 8.28 7.49 3h1iA1 THR 34 HA -0.02 -0.03 1.02 -0.75 4.39 4.61 3h1iA1 THR 34 HB -0.03 0.01 0.02 -0.04 4.32 4.28 3h1iA1 THR 34 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 3h1iA1 CYS 35 H -0.02 0.49 0.29 -0.55 8.50 8.71 3h1iA1 CYS 35 HA 0.00 0.04 0.72 -0.75 4.58 4.59 3h1iA1 CYS 35 HB2 0.02 0.10 0.16 -0.04 2.97 3.20 3h1iA1 CYS 35 HB3 0.00 -0.03 -0.26 -0.04 2.97 2.64 3h1iA1 THR 36 H 0.03 0.50 0.34 -0.55 8.28 8.61 3h1iA1 THR 36 HA 0.05 0.27 0.90 -0.75 4.39 4.85 3h1iA1 THR 36 HB 0.05 -0.10 -0.11 -0.04 4.32 4.12 3h1iA1 THR 36 HG23 0.12 0.03 -0.23 -0.04 1.22 1.10 3h1iA1 VAL 37 H 0.07 0.70 0.42 -0.55 8.24 8.88 3h1iA1 VAL 37 HA 0.15 0.28 1.06 -0.75 4.13 4.86 3h1iA1 VAL 37 HB 0.08 0.09 0.07 -0.04 2.12 2.32 3h1iA1 VAL 37 HG13 0.04 -0.04 -0.26 -0.04 0.97 0.67 3h1iA1 VAL 37 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 3h1iA1 GLY 38 H 0.22 0.74 0.44 -0.55 8.43 9.28 3h1iA1 GLY 38 HA2 -0.00 0.09 0.80 -0.51 4.01 4.38 3h1iA1 GLY 38 HA3 -0.18 -0.00 0.39 -0.51 4.01 3.71 3h1iA1 VAL 39 H -0.08 0.51 0.38 -0.55 8.24 8.49 3h1iA1 VAL 39 HA 0.04 0.30 0.81 -0.75 4.13 4.52 3h1iA1 VAL 39 HB 0.03 -0.02 0.03 -0.04 2.12 2.13 3h1iA1 VAL 39 HG13 -0.03 0.02 0.12 -0.04 0.97 1.05 3h1iA1 VAL 39 HG23 -0.15 -0.01 -0.12 -0.04 0.95 0.63 3h1iA1 TRP 40 H 0.22 0.59 0.32 -0.55 7.97 8.56 3h1iA1 TRP 40 HA -0.02 0.12 1.07 -0.75 4.62 5.04 3h1iA1 TRP 40 HB2 -0.00 0.05 0.23 -0.04 3.23 3.47 3h1iA1 TRP 40 HB3 -0.00 0.14 0.16 -0.04 3.23 3.49 3h1iA1 TRP 40 HD1 0.04 0.12 -0.13 -0.04 7.22 7.21 3h1iA1 TRP 40 HE1 0.10 -0.06 -0.15 -0.04 10.20 10.04 3h1iA1 TRP 40 HE3 0.02 0.15 -0.07 -0.04 7.59 7.64 3h1iA1 TRP 40 HZ2 -0.16 -0.04 -0.19 -0.04 7.44 7.01 3h1iA1 TRP 40 HZ3 0.01 -0.03 -0.13 -0.04 7.13 6.94 3h1iA1 TRP 40 HH2 -0.20 -0.08 -0.35 -0.04 7.19 6.52 3h1iA1 ILE 41 H -0.07 0.05 -0.11 -0.55 8.25 7.57 3h1iA1 ILE 41 HA -0.02 0.12 0.38 -0.75 4.18 3.91 3h1iA1 ILE 41 HB -0.02 -0.11 -0.04 -0.04 1.89 1.68 3h1iA1 ILE 41 HG12 -0.23 -0.01 -0.07 -0.04 1.49 1.14 3h1iA1 ILE 41 HG13 -0.14 -0.03 -0.07 -0.04 1.21 0.93 3h1iA1 ILE 41 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 3h1iA1 ILE 41 HD13 -0.97 0.01 -0.07 -0.04 0.88 -0.19 3h1iA1 GLY 42 H -0.00 0.32 0.11 -0.55 8.43 8.31 3h1iA1 GLY 42 HA2 0.08 0.14 0.76 -0.51 4.01 4.48 3h1iA1 GLY 42 HA3 0.03 0.12 0.45 -0.51 4.01 4.10 3h1iA1 ALA 43 H 0.03 0.14 -0.56 -0.55 8.40 7.46 3h1iA1 ALA 43 HA -0.76 0.23 0.84 -0.75 4.34 3.89 3h1iA1 ALA 43 HB3 0.03 0.02 -0.12 -0.04 1.41 1.30 3h1iA1 GLY 44 H 0.04 0.23 0.06 -0.55 8.43 8.21 3h1iA1 GLY 44 HA2 0.22 0.18 0.34 -0.51 4.01 4.24 3h1iA1 GLY 44 HA3 0.25 -0.03 -0.02 -0.51 4.01 3.70 3h1iA1 SER 45 H 0.14 0.29 0.27 -0.55 8.46 8.62 3h1iA1 SER 45 HA 0.10 0.05 0.60 -0.75 4.49 4.49 3h1iA1 SER 45 HB2 0.02 0.01 -0.14 -0.04 3.95 3.79 3h1iA1 SER 45 HB3 0.03 0.05 0.03 -0.04 3.93 4.00 3h1iA1 ARG 46 H 0.09 0.77 0.18 -0.55 8.46 8.95 3h1iA1 ARG 46 HA -0.06 0.04 0.13 -0.75 4.34 3.71 3h1iA1 ARG 46 HB2 -0.10 -0.07 -0.07 -0.04 1.90 1.62 3h1iA1 ARG 46 HB3 -0.13 0.00 -0.03 -0.04 1.80 1.61 3h1iA1 ARG 46 HG2 -0.25 0.10 -0.27 -0.04 1.67 1.21 3h1iA1 ARG 46 HG3 -0.19 -0.14 -0.06 -0.04 1.67 1.24 3h1iA1 ARG 46 HD2 -0.24 -0.07 -0.08 -0.04 3.22 2.80 3h1iA1 ARG 46 HD3 -0.29 0.06 -0.10 -0.04 3.22 2.85 3h1iA1 TYR 47 H 0.28 -0.01 -0.50 -0.55 8.29 7.50 3h1iA1 TYR 47 HA -0.00 0.09 0.34 -0.75 4.56 4.23 3h1iA1 TYR 47 HB2 -0.27 -0.03 -0.02 -0.04 3.06 2.70 3h1iA1 TYR 47 HB3 -0.29 0.04 0.06 -0.04 2.98 2.74 3h1iA1 TYR 47 HD2 0.04 -0.08 -0.01 -0.04 7.15 7.05 3h1iA1 TYR 47 HE2 0.07 0.00 -0.09 -0.04 6.85 6.79 3h1iA1 GLU 48 H 0.10 0.56 -0.68 -0.55 8.60 8.04 3h1iA1 GLU 48 HA 0.17 -0.00 0.58 -0.75 4.29 4.28 3h1iA1 GLU 48 HB2 0.07 0.05 -0.01 -0.04 2.09 2.15 3h1iA1 GLU 48 HB3 0.11 0.12 0.00 -0.04 1.99 2.19 3h1iA1 GLU 48 HG2 0.23 -0.07 0.05 -0.04 2.34 2.51 3h1iA1 GLU 48 HG3 0.14 0.03 0.35 -0.04 2.34 2.82 3h1iA1 ASN 49 H 0.10 -0.06 0.00 -0.55 8.53 8.02 3h1iA1 ASN 49 HA 0.04 0.34 0.78 -0.75 4.76 5.17 3h1iA1 ASN 49 HB2 0.04 0.01 0.16 -0.04 2.88 3.05 3h1iA1 ASN 49 HB3 0.06 0.16 -0.01 -0.04 2.79 2.96 3h1iA1 ASN 49 HD21 0.04 -0.02 0.01 -0.04 7.03 7.02 3h1iA1 ASN 49 HD22 0.04 0.14 0.03 -0.04 7.74 7.91 3h1iA1 GLU 50 H 0.03 0.18 0.12 -0.55 8.60 8.39 3h1iA1 GLU 50 HA 0.03 0.17 0.48 -0.75 4.29 4.22 3h1iA1 GLU 50 HB2 0.02 0.10 0.07 -0.04 2.09 2.24 3h1iA1 GLU 50 HB3 0.03 -0.02 0.11 -0.04 1.99 2.06 3h1iA1 GLU 50 HG2 0.03 -0.03 0.07 -0.04 2.34 2.36 3h1iA1 GLU 50 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 3h1iA1 LYS 51 H 0.04 0.06 -0.08 -0.55 8.42 7.89 3h1iA1 LYS 51 HA 0.04 0.19 0.72 -0.75 4.32 4.51 3h1iA1 LYS 51 HB2 0.03 -0.01 0.05 -0.04 1.87 1.90 3h1iA1 LYS 51 HB3 0.03 0.02 0.01 -0.04 1.79 1.81 3h1iA1 LYS 51 HG2 0.02 0.03 0.01 -0.04 1.46 1.48 3h1iA1 LYS 51 HG3 0.02 -0.03 -0.05 -0.04 1.46 1.36 3h1iA1 LYS 51 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 3h1iA1 LYS 51 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 3h1iA1 LYS 51 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 3h1iA1 LYS 51 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 3h1iA1 ASN 52 H 0.06 0.03 -0.35 -0.55 8.53 7.73 3h1iA1 ASN 52 HA 0.06 0.21 0.75 -0.75 4.76 5.03 3h1iA1 ASN 52 HB2 0.11 0.02 0.09 -0.04 2.88 3.05 3h1iA1 ASN 52 HB3 0.08 -0.01 -0.07 -0.04 2.79 2.76 3h1iA1 ASN 52 HD21 0.28 0.17 0.05 -0.04 7.03 7.50 3h1iA1 ASN 52 HD22 0.26 0.03 0.03 -0.04 7.74 8.02 3h1iA1 ASN 53 H 0.05 0.18 -0.41 -0.55 8.53 7.80 3h1iA1 ASN 53 HA 0.04 0.16 0.50 -0.75 4.76 4.71 3h1iA1 ASN 53 HB2 0.03 0.17 0.08 -0.04 2.88 3.12 3h1iA1 ASN 53 HB3 0.03 -0.19 0.14 -0.04 2.79 2.73 3h1iA1 ASN 53 HD21 -0.00 0.11 -0.13 -0.04 7.03 6.97 3h1iA1 ASN 53 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 3h1iA1 GLY 54 H 0.01 0.26 -0.08 -0.55 8.43 8.08 3h1iA1 GLY 54 HA2 0.00 0.20 0.02 -0.51 4.01 3.72 3h1iA1 GLY 54 HA3 0.05 0.17 0.65 -0.51 4.01 4.37 3h1iA1 ALA 55 H 0.03 0.21 -0.27 -0.55 8.40 7.83 3h1iA1 ALA 55 HA -0.05 0.00 0.26 -0.75 4.34 3.79 3h1iA1 ALA 55 HB3 -0.25 0.04 -0.02 -0.04 1.41 1.14 3h1iA1 GLY 56 H -0.63 0.16 -0.13 -0.55 8.43 7.29 3h1iA1 GLY 56 HA2 -0.71 0.03 0.25 -0.51 4.01 3.07 3h1iA1 GLY 56 HA3 -0.16 0.08 0.19 -0.51 4.01 3.61 3h1iA1 TYR 57 H 0.02 0.95 -0.55 -0.55 8.29 8.16 3h1iA1 TYR 57 HA -0.06 0.10 0.66 -0.75 4.56 4.51 3h1iA1 TYR 57 HB2 -0.09 0.26 0.09 -0.04 3.06 3.28 3h1iA1 TYR 57 HB3 -0.15 -0.12 -0.00 -0.04 2.98 2.67 3h1iA1 TYR 57 HD2 -0.17 0.04 -0.06 -0.04 7.15 6.92 3h1iA1 TYR 57 HE2 -0.10 -0.00 -0.06 -0.04 6.85 6.64 3h1iA1 PHE 58 H 0.13 0.10 -0.24 -0.55 8.34 7.78 3h1iA1 PHE 58 HA -0.16 0.05 0.28 -0.75 4.62 4.04 3h1iA1 PHE 58 HB2 -0.06 -0.07 -0.04 -0.04 3.15 2.94 3h1iA1 PHE 58 HB3 -0.07 0.02 -0.13 -0.04 3.06 2.84 3h1iA1 PHE 58 HD2 -0.01 -0.05 0.00 -0.04 7.28 7.18 3h1iA1 PHE 58 HE2 0.01 0.08 -0.05 -0.04 7.38 7.38 3h1iA1 PHE 58 HZ 0.01 0.02 -0.17 -0.04 7.32 7.14 3h1iA1 VAL 59 H 0.01 0.68 -0.72 -0.55 8.24 7.66 3h1iA1 VAL 59 HA 0.04 0.01 0.46 -0.75 4.13 3.89 3h1iA1 VAL 59 HB -0.09 0.10 -0.20 -0.04 2.12 1.89 3h1iA1 VAL 59 HG13 0.22 0.02 -0.28 -0.04 0.97 0.88 3h1iA1 VAL 59 HG23 -0.09 -0.03 -0.18 -0.04 0.95 0.61 3h1iA1 GLU 60 H 0.04 0.27 -0.20 -0.55 8.60 8.17 3h1iA1 GLU 60 HA 0.28 0.03 0.35 -0.75 4.29 4.20 3h1iA1 GLU 60 HB2 0.07 0.21 0.21 -0.04 2.09 2.53 3h1iA1 GLU 60 HB3 -0.14 0.02 0.07 -0.04 1.99 1.89 3h1iA1 GLU 60 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.22 3h1iA1 GLU 60 HG3 -0.14 0.07 -0.16 -0.04 2.34 2.07 3h1iA1 HIS 61 H 0.03 0.36 -0.64 -0.55 8.41 7.62 3h1iA1 HIS 61 HA -0.08 0.09 0.47 -0.75 4.63 4.36 3h1iA1 HIS 61 HB2 -0.06 0.10 0.04 -0.04 3.26 3.29 3h1iA1 HIS 61 HB3 -0.02 -0.06 -0.11 -0.04 3.20 2.97 3h1iA1 HIS 61 HD2 -0.30 0.04 -0.20 -0.04 6.97 6.46 3h1iA1 HIS 61 HE1 -0.16 -0.05 -0.16 -0.04 7.75 7.33 3h1iA1 LEU 62 H 0.11 0.40 -0.07 -0.55 8.37 8.26 3h1iA1 LEU 62 HA 0.04 0.04 0.69 -0.75 4.35 4.37 3h1iA1 LEU 62 HB2 0.04 0.14 0.08 -0.04 1.64 1.86 3h1iA1 LEU 62 HB3 0.00 -0.13 0.13 -0.04 1.64 1.61 3h1iA1 LEU 62 HG 0.19 0.04 -0.09 -0.04 1.64 1.74 3h1iA1 LEU 62 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 3h1iA1 LEU 62 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 3h1iA1 ALA 63 H -0.13 0.31 -0.68 -0.55 8.40 7.35 3h1iA1 ALA 63 HA -0.29 0.13 0.48 -0.75 4.34 3.91 3h1iA1 ALA 63 HB3 -0.59 0.06 -0.00 -0.04 1.41 0.83 3h1iA1 PHE 64 H -0.01 -0.03 -0.63 -0.55 8.34 7.11 3h1iA1 PHE 64 HA 0.25 0.19 0.72 -0.75 4.62 5.03 3h1iA1 PHE 64 HB2 -0.05 0.08 -0.07 -0.04 3.15 3.07 3h1iA1 PHE 64 HB3 -0.04 -0.05 0.08 -0.04 3.06 3.01 3h1iA1 PHE 64 HD2 -0.15 0.01 -0.00 -0.04 7.28 7.09 3h1iA1 PHE 64 HE2 -1.78 -0.05 -0.12 -0.04 7.38 5.39 3h1iA1 PHE 64 HZ -0.45 -0.04 -0.26 -0.04 7.32 6.52 3h1iA1 LYS 65 H 0.07 0.16 -0.14 -0.55 8.42 7.95 3h1iA1 LYS 65 HA 0.13 0.14 0.72 -0.75 4.32 4.56 3h1iA1 LYS 65 HB2 0.04 0.04 0.16 -0.04 1.87 2.07 3h1iA1 LYS 65 HB3 0.04 -0.10 0.25 -0.04 1.79 1.94 3h1iA1 LYS 65 HG2 0.03 -0.01 0.04 -0.04 1.46 1.48 3h1iA1 LYS 65 HG3 0.04 -0.03 0.05 -0.04 1.46 1.48 3h1iA1 LYS 65 HD2 0.10 -0.01 -0.42 -0.04 1.69 1.32 3h1iA1 LYS 65 HD3 0.06 0.19 0.04 -0.04 1.68 1.93 3h1iA1 LYS 65 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 3h1iA1 LYS 65 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.86 3h1iA1 GLY 66 H 0.15 0.11 -0.80 -0.55 8.43 7.35 3h1iA1 GLY 66 HA2 -0.20 0.14 0.20 -0.51 4.01 3.64 3h1iA1 GLY 66 HA3 -0.02 0.02 0.53 -0.51 4.01 4.04 3h1iA1 THR 67 H -0.15 0.42 0.07 -0.55 8.28 8.07 3h1iA1 THR 67 HA -0.13 -0.02 0.92 -0.75 4.39 4.40 3h1iA1 THR 67 HB -0.12 0.31 0.35 -0.04 4.32 4.81 3h1iA1 THR 67 HG23 -0.37 -0.00 -0.21 -0.04 1.22 0.60 3h1iA1 LYS 68 H -0.06 0.40 0.11 -0.55 8.42 8.30 3h1iA1 LYS 68 HA -0.03 0.07 0.46 -0.75 4.32 4.07 3h1iA1 LYS 68 HB2 -0.03 0.01 0.05 -0.04 1.87 1.86 3h1iA1 LYS 68 HB3 -0.02 0.00 0.01 -0.04 1.79 1.74 3h1iA1 LYS 68 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.35 3h1iA1 LYS 68 HG3 -0.04 0.06 -0.17 -0.04 1.46 1.26 3h1iA1 LYS 68 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.59 3h1iA1 LYS 68 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.56 3h1iA1 LYS 68 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.86 3h1iA1 LYS 68 HE3 -0.03 0.13 -0.08 -0.04 2.99 2.97 3h1iA1 LYS 69 H -0.05 0.06 -0.10 -0.55 8.42 7.78 3h1iA1 LYS 69 HA -0.01 0.11 0.49 -0.75 4.32 4.16 3h1iA1 LYS 69 HB2 -0.04 -0.03 0.10 -0.04 1.87 1.86 3h1iA1 LYS 69 HB3 -0.01 0.03 -0.05 -0.04 1.79 1.72 3h1iA1 LYS 69 HG2 -0.01 0.00 -0.00 -0.04 1.46 1.41 3h1iA1 LYS 69 HG3 -0.02 0.02 0.05 -0.04 1.46 1.47 3h1iA1 LYS 69 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 3h1iA1 LYS 69 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 3h1iA1 LYS 69 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 3h1iA1 LYS 69 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 3h1iA1 ARG 70 H -0.05 0.05 -0.19 -0.55 8.46 7.73 3h1iA1 ARG 70 HA 0.02 0.21 0.79 -0.75 4.34 4.60 3h1iA1 ARG 70 HB2 0.08 -0.04 -0.10 -0.04 1.90 1.80 3h1iA1 ARG 70 HB3 0.04 0.05 -0.15 -0.04 1.80 1.70 3h1iA1 ARG 70 HG2 -0.04 -0.10 0.08 -0.04 1.67 1.57 3h1iA1 ARG 70 HG3 0.10 -0.01 0.06 -0.04 1.67 1.78 3h1iA1 ARG 70 HD2 0.21 0.03 -0.05 -0.04 3.22 3.37 3h1iA1 ARG 70 HD3 0.11 0.03 -0.10 -0.04 3.22 3.22 3h1iA1 PRO 71 HA 0.00 0.16 0.42 -0.51 4.44 4.51 3h1iA1 PRO 71 HB2 0.02 -0.12 0.12 -0.04 2.28 2.26 3h1iA1 PRO 71 HB3 0.01 0.11 0.12 -0.04 2.02 2.22 3h1iA1 PRO 71 HG2 0.03 -0.11 -0.05 -0.04 2.03 1.86 3h1iA1 PRO 71 HG3 0.01 0.08 0.03 -0.04 2.03 2.12 3h1iA1 PRO 71 HD2 0.02 0.12 0.15 -0.04 3.68 3.92 3h1iA1 PRO 71 HD3 0.00 0.29 -0.07 -0.04 3.65 3.83 3h1iA1 CYS 72 H 0.04 0.14 0.11 -0.55 8.50 8.24 3h1iA1 CYS 72 HA 0.11 0.11 0.13 -0.75 4.58 4.17 3h1iA1 CYS 72 HB2 0.04 0.06 0.18 -0.04 2.97 3.20 3h1iA1 CYS 72 HB3 0.04 -0.23 0.21 -0.04 2.97 2.95 3h1iA1 ALA 73 H 0.04 0.11 0.03 -0.55 8.40 8.03 3h1iA1 ALA 73 HA 0.03 0.05 0.36 -0.75 4.34 4.02 3h1iA1 ALA 73 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 3h1iA1 ALA 74 H 0.05 0.05 -0.26 -0.55 8.40 7.70 3h1iA1 ALA 74 HA 0.04 -0.02 0.28 -0.75 4.34 3.89 3h1iA1 ALA 74 HB3 0.06 0.03 -0.05 -0.04 1.41 1.40 3h1iA1 PHE 75 H 0.21 0.68 -0.29 -0.55 8.34 8.38 3h1iA1 PHE 75 HA 0.03 -0.03 0.36 -0.75 4.62 4.23 3h1iA1 PHE 75 HB2 0.03 0.19 0.12 -0.04 3.15 3.45 3h1iA1 PHE 75 HB3 0.03 0.04 0.18 -0.04 3.06 3.27 3h1iA1 PHE 75 HD2 0.06 0.02 -0.05 -0.04 7.28 7.27 3h1iA1 PHE 75 HE2 0.20 -0.01 -0.04 -0.04 7.38 7.49 3h1iA1 PHE 75 HZ 0.42 0.03 -0.11 -0.04 7.32 7.61 3h1iA1 GLU 76 H 0.07 0.39 0.08 -0.55 8.60 8.60 3h1iA1 GLU 76 HA -0.33 0.01 0.40 -0.75 4.29 3.62 3h1iA1 GLU 76 HB2 -0.03 -0.01 0.15 -0.04 2.09 2.17 3h1iA1 GLU 76 HB3 -0.09 -0.05 0.06 -0.04 1.99 1.86 3h1iA1 GLU 76 HG2 -0.12 0.03 0.10 -0.04 2.34 2.31 3h1iA1 GLU 76 HG3 0.04 0.09 0.12 -0.04 2.34 2.55 3h1iA1 LYS 77 H -0.01 0.99 -0.03 -0.55 8.42 8.82 3h1iA1 LYS 77 HA -0.03 -0.07 0.36 -0.75 4.32 3.83 3h1iA1 LYS 77 HB2 0.00 -0.07 -0.04 -0.04 1.87 1.72 3h1iA1 LYS 77 HB3 0.01 0.06 0.05 -0.04 1.79 1.87 3h1iA1 LYS 77 HG2 -0.00 0.01 -0.22 -0.04 1.46 1.20 3h1iA1 LYS 77 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 3h1iA1 LYS 77 HD2 0.01 -0.05 -0.07 -0.04 1.69 1.54 3h1iA1 LYS 77 HD3 0.01 0.02 -0.06 -0.04 1.68 1.62 3h1iA1 LYS 77 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 3h1iA1 LYS 77 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.90 3h1iA1 GLU 78 H 0.01 0.77 0.02 -0.55 8.60 8.86 3h1iA1 GLU 78 HA -0.00 -0.07 0.34 -0.75 4.29 3.80 3h1iA1 GLU 78 HB2 0.04 -0.06 0.14 -0.04 2.09 2.18 3h1iA1 GLU 78 HB3 0.06 0.16 0.14 -0.04 1.99 2.32 3h1iA1 GLU 78 HG2 0.02 -0.00 -0.11 -0.04 2.34 2.21 3h1iA1 GLU 78 HG3 0.02 -0.07 0.06 -0.04 2.34 2.31 3h1iA1 VAL 79 H -0.11 0.48 -0.49 -0.55 8.24 7.56 3h1iA1 VAL 79 HA -0.08 -0.00 0.56 -0.75 4.13 3.86 3h1iA1 VAL 79 HB -0.26 0.06 0.25 -0.04 2.12 2.13 3h1iA1 VAL 79 HG13 -0.12 -0.02 -0.10 -0.04 0.97 0.69 3h1iA1 VAL 79 HG23 -0.51 0.08 -0.09 -0.04 0.95 0.40 3h1iA1 GLU 80 H -0.09 0.93 0.30 -0.55 8.60 9.19 3h1iA1 GLU 80 HA -0.04 0.05 0.49 -0.75 4.29 4.04 3h1iA1 GLU 80 HB2 -0.04 0.00 0.19 -0.04 2.09 2.19 3h1iA1 GLU 80 HB3 -0.04 -0.05 0.05 -0.04 1.99 1.91 3h1iA1 GLU 80 HG2 -0.08 -0.02 0.08 -0.04 2.34 2.28 3h1iA1 GLU 80 HG3 -0.10 0.14 0.11 -0.04 2.34 2.44 3h1iA1 SER 81 H -0.03 0.73 0.08 -0.55 8.46 8.69 3h1iA1 SER 81 HA -0.01 -0.02 0.31 -0.75 4.49 4.00 3h1iA1 SER 81 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.87 3h1iA1 SER 81 HB3 -0.01 -0.09 0.08 -0.04 3.93 3.86 3h1iA1 MET 82 H -0.02 0.36 -0.70 -0.55 8.47 7.55 3h1iA1 MET 82 HA -0.01 0.11 0.87 -0.75 4.52 4.74 3h1iA1 MET 82 HB2 -0.02 -0.15 0.16 -0.04 2.15 2.10 3h1iA1 MET 82 HB3 -0.02 -0.01 0.06 -0.04 2.03 2.03 3h1iA1 MET 82 HG2 -0.03 0.31 0.18 -0.04 2.63 3.05 3h1iA1 MET 82 HG3 -0.03 -0.17 -0.02 -0.04 2.56 2.29 3h1iA1 MET 82 HE3 -0.04 -0.05 -0.04 -0.04 2.10 1.93 3h1iA1 GLY 83 H -0.01 0.85 0.06 -0.55 8.43 8.79 3h1iA1 GLY 83 HA2 0.02 0.05 0.40 -0.51 4.01 3.97 3h1iA1 GLY 83 HA3 -0.01 -0.04 0.47 -0.51 4.01 3.92 3h1iA1 ALA 84 H -0.01 0.33 0.02 -0.55 8.40 8.19 3h1iA1 ALA 84 HA -0.04 0.24 0.97 -0.75 4.34 4.75 3h1iA1 ALA 84 HB3 -0.06 -0.03 -0.04 -0.04 1.41 1.24 3h1iA1 HIS 85 H 0.04 0.57 0.38 -0.55 8.41 8.85 3h1iA1 HIS 85 HA -0.04 0.16 0.89 -0.75 4.63 4.88 3h1iA1 HIS 85 HB2 0.02 -0.09 0.29 -0.04 3.26 3.45 3h1iA1 HIS 85 HB3 0.01 0.02 0.01 -0.04 3.20 3.20 3h1iA1 HIS 85 HD2 -0.03 0.06 -0.55 -0.04 6.97 6.40 3h1iA1 HIS 85 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 3h1iA1 PHE 86 H -0.00 0.23 0.16 -0.55 8.34 8.17 3h1iA1 PHE 86 HA -0.14 0.24 1.09 -0.75 4.62 5.05 3h1iA1 PHE 86 HB2 -0.24 -0.03 -0.01 -0.04 3.15 2.84 3h1iA1 PHE 86 HB3 -0.60 -0.01 0.10 -0.04 3.06 2.51 3h1iA1 PHE 86 HD2 -0.07 0.03 0.03 -0.04 7.28 7.23 3h1iA1 PHE 86 HE2 0.33 -0.07 -0.20 -0.04 7.38 7.41 3h1iA1 PHE 86 HZ 0.22 -0.01 -0.13 -0.04 7.32 7.36 3h1iA1 ASN 87 H 0.14 0.72 0.43 -0.55 8.53 9.27 3h1iA1 ASN 87 HA -0.16 0.10 0.68 -0.75 4.76 4.63 3h1iA1 ASN 87 HB2 -0.08 0.06 -0.08 -0.04 2.88 2.74 3h1iA1 ASN 87 HB3 -0.06 -0.04 -0.16 -0.04 2.79 2.49 3h1iA1 ASN 87 HD21 0.09 0.07 0.09 -0.04 7.03 7.24 3h1iA1 ASN 87 HD22 0.01 -0.01 0.20 -0.04 7.74 7.90 3h1iA1 GLY 88 H -0.03 0.28 0.24 -0.55 8.43 8.37 3h1iA1 GLY 88 HA2 -0.45 0.00 0.43 -0.51 4.01 3.48 3h1iA1 GLY 88 HA3 -0.39 0.18 0.67 -0.51 4.01 3.96 3h1iA1 TYR 89 H -0.65 0.63 0.40 -0.55 8.29 8.11 3h1iA1 TYR 89 HA -0.05 0.12 0.56 -0.75 4.56 4.43 3h1iA1 TYR 89 HB2 0.06 -0.19 0.14 -0.04 3.06 3.02 3h1iA1 TYR 89 HB3 0.06 0.14 -0.14 -0.04 2.98 3.00 3h1iA1 TYR 89 HD2 0.14 0.00 -0.31 -0.04 7.15 6.94 3h1iA1 TYR 89 HE2 0.28 0.06 -0.22 -0.04 6.85 6.93 3h1iA1 THR 90 H 0.32 0.14 0.03 -0.55 8.28 8.22 3h1iA1 THR 90 HA 0.23 0.11 0.72 -0.75 4.39 4.70 3h1iA1 THR 90 HB 0.11 0.14 -0.01 -0.04 4.32 4.52 3h1iA1 THR 90 HG23 0.31 -0.04 -0.03 -0.04 1.22 1.42 3h1iA1 SER 91 H 0.29 0.66 0.19 -0.55 8.46 9.05 3h1iA1 SER 91 HA 0.08 0.10 0.63 -0.75 4.49 4.54 3h1iA1 SER 91 HB2 0.08 -0.06 0.15 -0.04 3.95 4.08 3h1iA1 SER 91 HB3 0.03 0.06 0.08 -0.04 3.93 4.06 3h1iA1 ARG 92 H 0.16 0.17 0.11 -0.55 8.46 8.35 3h1iA1 ARG 92 HA 0.09 0.04 0.53 -0.75 4.34 4.25 3h1iA1 ARG 92 HB2 0.30 0.02 0.11 -0.04 1.90 2.29 3h1iA1 ARG 92 HB3 0.03 0.01 -0.01 -0.04 1.80 1.79 3h1iA1 ARG 92 HG2 -0.01 0.00 0.03 -0.04 1.67 1.66 3h1iA1 ARG 92 HG3 0.05 -0.04 0.05 -0.04 1.67 1.69 3h1iA1 ARG 92 HD2 -0.28 -0.06 -0.01 -0.04 3.22 2.83 3h1iA1 ARG 92 HD3 -0.20 0.01 0.06 -0.04 3.22 3.05 3h1iA1 GLU 93 H 0.28 0.16 -0.19 -0.55 8.60 8.31 3h1iA1 GLU 93 HA 0.38 0.07 0.51 -0.75 4.29 4.49 3h1iA1 GLU 93 HB2 0.34 0.15 0.05 -0.04 2.09 2.59 3h1iA1 GLU 93 HB3 0.14 -0.03 -0.14 -0.04 1.99 1.92 3h1iA1 GLU 93 HG2 0.51 -0.09 -0.03 -0.04 2.34 2.69 3h1iA1 GLU 93 HG3 0.37 0.11 0.11 -0.04 2.34 2.89 3h1iA1 GLN 94 H 0.24 0.16 -0.49 -0.55 8.47 7.84 3h1iA1 GLN 94 HA 0.19 0.11 0.31 -0.75 4.36 4.21 3h1iA1 GLN 94 HB2 0.21 0.30 0.39 -0.04 2.15 3.01 3h1iA1 GLN 94 HB3 0.27 -0.27 -0.15 -0.04 2.02 1.83 3h1iA1 GLN 94 HG2 0.47 -0.11 -0.37 -0.04 2.40 2.35 3h1iA1 GLN 94 HG3 0.30 0.31 -0.01 -0.04 2.39 2.95 3h1iA1 GLN 94 HE21 0.18 -0.03 -0.11 -0.04 6.97 6.96 3h1iA1 GLN 94 HE22 0.64 -0.06 -0.18 -0.04 7.69 8.05 3h1iA1 THR 95 H 0.13 0.23 0.23 -0.55 8.28 8.32 3h1iA1 THR 95 HA 0.13 0.01 0.84 -0.75 4.39 4.61 3h1iA1 THR 95 HB 0.12 -0.09 0.04 -0.04 4.32 4.34 3h1iA1 THR 95 HG23 -0.12 -0.02 0.26 -0.04 1.22 1.30 3h1iA1 ALA 96 H -0.69 0.49 0.28 -0.55 8.40 7.93 3h1iA1 ALA 96 HA -0.44 0.04 0.57 -0.75 4.34 3.75 3h1iA1 ALA 96 HB3 -1.14 0.05 -0.01 -0.04 1.41 0.27 3h1iA1 PHE 97 H -0.19 0.51 0.32 -0.55 8.34 8.43 3h1iA1 PHE 97 HA -0.15 0.14 1.00 -0.75 4.62 4.86 3h1iA1 PHE 97 HB2 0.00 -0.05 0.19 -0.04 3.15 3.24 3h1iA1 PHE 97 HB3 0.18 0.05 0.03 -0.04 3.06 3.28 3h1iA1 PHE 97 HD2 -0.46 -0.01 -0.07 -0.04 7.28 6.70 3h1iA1 PHE 97 HE2 -0.35 0.01 -0.06 -0.04 7.38 6.94 3h1iA1 PHE 97 HZ 0.02 -0.00 -0.16 -0.04 7.32 7.14 3h1iA1 TYR 98 H -0.36 0.63 0.39 -0.55 8.29 8.40 3h1iA1 TYR 98 HA -0.12 0.15 1.14 -0.75 4.56 4.98 3h1iA1 TYR 98 HB2 -0.08 -0.02 -0.20 -0.04 3.06 2.72 3h1iA1 TYR 98 HB3 -0.66 -0.02 -0.25 -0.04 2.98 2.01 3h1iA1 TYR 98 HD2 -0.24 -0.02 -0.35 -0.04 7.15 6.51 3h1iA1 TYR 98 HE2 0.10 -0.04 -0.15 -0.04 6.85 6.72 3h1iA1 ILE 99 H 0.01 0.80 0.43 -0.55 8.25 8.94 3h1iA1 ILE 99 HA -0.07 0.42 1.20 -0.75 4.18 4.97 3h1iA1 ILE 99 HB -0.25 -0.05 -0.01 -0.04 1.89 1.54 3h1iA1 ILE 99 HG12 -1.62 0.05 -0.18 -0.04 1.49 -0.30 3h1iA1 ILE 99 HG13 -1.14 -0.04 -0.30 -0.04 1.21 -0.32 3h1iA1 ILE 99 HG23 -0.16 -0.00 -0.40 -0.04 0.93 0.33 3h1iA1 ILE 99 HD13 -0.79 -0.00 -0.15 -0.04 0.88 -0.11 3h1iA1 LYS 100 H 0.05 0.59 0.35 -0.55 8.42 8.86 3h1iA1 LYS 100 HA 0.03 0.19 1.12 -0.75 4.32 4.91 3h1iA1 LYS 100 HB2 0.03 -0.05 0.34 -0.04 1.87 2.14 3h1iA1 LYS 100 HB3 -0.04 0.03 0.17 -0.04 1.79 1.90 3h1iA1 LYS 100 HG2 0.10 -0.04 0.06 -0.04 1.46 1.55 3h1iA1 LYS 100 HG3 0.23 0.05 -0.01 -0.04 1.46 1.69 3h1iA1 LYS 100 HD2 0.14 -0.02 0.01 -0.04 1.69 1.78 3h1iA1 LYS 100 HD3 0.15 0.03 0.05 -0.04 1.68 1.86 3h1iA1 LYS 100 HE2 0.03 0.01 0.03 -0.04 2.99 3.02 3h1iA1 LYS 100 HE3 -0.04 0.04 0.06 -0.04 2.99 3.00 3h1iA1 ALA 101 H -0.02 0.39 0.09 -0.55 8.40 8.31 3h1iA1 ALA 101 HA -0.07 0.20 0.66 -0.75 4.34 4.38 3h1iA1 ALA 101 HB3 -0.05 0.01 -0.16 -0.04 1.41 1.16 3h1iA1 LEU 102 H -0.04 0.24 0.16 -0.55 8.37 8.18 3h1iA1 LEU 102 HA -0.03 0.05 0.62 -0.75 4.35 4.24 3h1iA1 LEU 102 HB2 -0.02 -0.17 0.17 -0.04 1.64 1.58 3h1iA1 LEU 102 HB3 -0.02 0.07 0.18 -0.04 1.64 1.83 3h1iA1 LEU 102 HG -0.04 -0.01 0.20 -0.04 1.64 1.75 3h1iA1 LEU 102 HD13 -0.02 0.03 0.12 -0.04 0.93 1.01 3h1iA1 LEU 102 HD23 -0.03 0.01 0.07 -0.04 0.89 0.90 3h1iA1 SER 103 H -0.01 0.69 0.49 -0.55 8.46 9.08 3h1iA1 SER 103 HA -0.01 -0.01 0.19 -0.75 4.49 3.92 3h1iA1 SER 103 HB2 -0.01 0.02 0.19 -0.04 3.95 4.10 3h1iA1 SER 103 HB3 -0.00 0.16 0.15 -0.04 3.93 4.19 3h1iA1 LYS 104 H -0.01 -0.00 -0.62 -0.55 8.42 7.23 3h1iA1 LYS 104 HA -0.01 0.08 0.44 -0.75 4.32 4.07 3h1iA1 LYS 104 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 3h1iA1 LYS 104 HB3 -0.01 -0.06 0.11 -0.04 1.79 1.79 3h1iA1 LYS 104 HG2 -0.01 -0.01 -0.11 -0.04 1.46 1.29 3h1iA1 LYS 104 HG3 -0.01 -0.00 -0.11 -0.04 1.46 1.29 3h1iA1 LYS 104 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.65 3h1iA1 LYS 104 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 3h1iA1 LYS 104 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 3h1iA1 LYS 104 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.95 3h1iA1 ASP 105 H -0.02 0.16 0.00 -0.55 8.40 8.00 3h1iA1 ASP 105 HA -0.02 0.01 0.30 -0.75 4.63 4.17 3h1iA1 ASP 105 HB2 -0.03 0.07 -0.04 -0.04 2.71 2.67 3h1iA1 ASP 105 HB3 -0.04 -0.07 0.02 -0.04 2.70 2.57 3h1iA1 MET 106 H -0.02 0.24 -1.10 -0.55 8.47 7.04 3h1iA1 MET 106 HA -0.02 -0.07 0.14 -0.75 4.52 3.82 3h1iA1 MET 106 HB2 -0.01 0.29 0.07 -0.04 2.15 2.47 3h1iA1 MET 106 HB3 -0.01 0.06 0.06 -0.04 2.03 2.10 3h1iA1 MET 106 HG2 0.01 -0.07 -0.12 -0.04 2.63 2.41 3h1iA1 MET 106 HG3 0.01 -0.05 -0.06 -0.04 2.56 2.42 3h1iA1 MET 106 HE3 0.00 -0.03 -0.26 -0.04 2.10 1.77 3h1iA1 PRO 107 HA -0.04 0.04 0.51 -0.51 4.44 4.44 3h1iA1 PRO 107 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.23 3h1iA1 PRO 107 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 3h1iA1 PRO 107 HG2 -0.02 -0.19 0.10 -0.04 2.03 1.88 3h1iA1 PRO 107 HG3 -0.01 0.04 0.04 -0.04 2.03 2.06 3h1iA1 PRO 107 HD2 -0.02 0.36 -0.35 -0.04 3.68 3.64 3h1iA1 PRO 107 HD3 -0.01 0.06 0.04 -0.04 3.65 3.70 3h1iA1 LYS 108 H -0.04 0.19 0.04 -0.55 8.42 8.05 3h1iA1 LYS 108 HA -0.08 -0.00 0.35 -0.75 4.32 3.84 3h1iA1 LYS 108 HB2 -0.03 -0.03 0.12 -0.04 1.87 1.89 3h1iA1 LYS 108 HB3 -0.04 0.03 0.12 -0.04 1.79 1.86 3h1iA1 LYS 108 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.40 3h1iA1 LYS 108 HG3 -0.03 0.01 -0.17 -0.04 1.46 1.23 3h1iA1 LYS 108 HD2 -0.04 -0.03 0.07 -0.04 1.69 1.65 3h1iA1 LYS 108 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 3h1iA1 LYS 108 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 3h1iA1 LYS 108 HE3 0.01 0.00 -0.03 -0.04 2.99 2.92 3h1iA1 VAL 109 H -0.06 0.61 -0.44 -0.55 8.24 7.80 3h1iA1 VAL 109 HA -0.09 -0.00 0.22 -0.75 4.13 3.51 3h1iA1 VAL 109 HB -0.06 0.15 -0.04 -0.04 2.12 2.12 3h1iA1 VAL 109 HG13 -0.12 -0.02 -0.20 -0.04 0.97 0.58 3h1iA1 VAL 109 HG23 -0.06 0.03 -0.39 -0.04 0.95 0.49 3h1iA1 VAL 110 H -0.09 0.42 -0.15 -0.55 8.24 7.87 3h1iA1 VAL 110 HA -0.09 -0.08 0.20 -0.75 4.13 3.41 3h1iA1 VAL 110 HB -0.19 0.17 0.07 -0.04 2.12 2.13 3h1iA1 VAL 110 HG13 -0.21 -0.03 -0.26 -0.04 0.97 0.43 3h1iA1 VAL 110 HG23 -0.02 0.10 0.04 -0.04 0.95 1.03 3h1iA1 GLU 111 H -0.35 0.43 -0.37 -0.55 8.60 7.77 3h1iA1 GLU 111 HA -0.83 -0.01 0.35 -0.75 4.29 3.03 3h1iA1 GLU 111 HB2 -0.52 -0.02 0.08 -0.04 2.09 1.59 3h1iA1 GLU 111 HB3 -0.20 0.15 0.16 -0.04 1.99 2.06 3h1iA1 GLU 111 HG2 -0.09 -0.03 -0.19 -0.04 2.34 1.98 3h1iA1 GLU 111 HG3 -0.11 -0.01 -0.01 -0.04 2.34 2.17 3h1iA1 LEU 112 H -0.11 0.48 -0.01 -0.55 8.37 8.19 3h1iA1 LEU 112 HA 0.06 -0.05 0.33 -0.75 4.35 3.93 3h1iA1 LEU 112 HB2 0.02 -0.00 0.12 -0.04 1.64 1.73 3h1iA1 LEU 112 HB3 0.29 -0.06 -0.02 -0.04 1.64 1.81 3h1iA1 LEU 112 HG -0.04 0.29 0.22 -0.04 1.64 2.07 3h1iA1 LEU 112 HD13 -0.03 -0.07 -0.09 -0.04 0.93 0.69 3h1iA1 LEU 112 HD23 0.11 -0.04 -0.04 -0.04 0.89 0.88 3h1iA1 LEU 113 H -0.03 0.39 -0.16 -0.55 8.37 8.03 3h1iA1 LEU 113 HA 0.21 -0.00 0.29 -0.75 4.35 4.09 3h1iA1 LEU 113 HB2 0.10 0.13 0.03 -0.04 1.64 1.86 3h1iA1 LEU 113 HB3 0.17 -0.06 -0.00 -0.04 1.64 1.71 3h1iA1 LEU 113 HG -0.07 0.09 -0.26 -0.04 1.64 1.36 3h1iA1 LEU 113 HD13 0.06 -0.03 -0.19 -0.04 0.93 0.73 3h1iA1 LEU 113 HD23 -0.14 0.02 -0.02 -0.04 0.89 0.71 3h1iA1 ALA 114 H -0.13 0.59 -0.28 -0.55 8.40 8.03 3h1iA1 ALA 114 HA 0.45 -0.07 0.40 -0.75 4.34 4.36 3h1iA1 ALA 114 HB3 -0.55 0.07 0.02 -0.04 1.41 0.91 3h1iA1 ASP 115 H -0.03 0.58 -0.07 -0.55 8.40 8.33 3h1iA1 ASP 115 HA -0.02 -0.03 0.57 -0.75 4.63 4.40 3h1iA1 ASP 115 HB2 -0.04 0.02 0.06 -0.04 2.71 2.71 3h1iA1 ASP 115 HB3 -0.06 0.08 0.07 -0.04 2.70 2.75 3h1iA1 VAL 116 H -0.02 0.44 -0.39 -0.55 8.24 7.73 3h1iA1 VAL 116 HA -0.19 0.14 0.69 -0.75 4.13 4.01 3h1iA1 VAL 116 HB -0.13 0.04 0.04 -0.04 2.12 2.02 3h1iA1 VAL 116 HG13 -0.44 0.01 -0.05 -0.04 0.97 0.46 3h1iA1 VAL 116 HG23 0.03 0.03 -0.18 -0.04 0.95 0.79 3h1iA1 VAL 117 H -0.07 0.39 0.09 -0.55 8.24 8.10 3h1iA1 VAL 117 HA -0.24 0.04 0.40 -0.75 4.13 3.57 3h1iA1 VAL 117 HB -0.22 -0.02 0.00 -0.04 2.12 1.84 3h1iA1 VAL 117 HG13 -0.17 0.05 0.04 -0.04 0.97 0.84 3h1iA1 VAL 117 HG23 0.08 0.02 -0.03 -0.04 0.95 0.98 3h1iA1 GLN 118 H 0.02 0.24 -0.27 -0.55 8.47 7.91 3h1iA1 GLN 118 HA 0.06 0.20 0.69 -0.75 4.36 4.56 3h1iA1 GLN 118 HB2 0.04 0.05 0.19 -0.04 2.15 2.40 3h1iA1 GLN 118 HB3 0.04 -0.05 -0.02 -0.04 2.02 1.96 3h1iA1 GLN 118 HG2 0.08 0.01 -0.05 -0.04 2.40 2.40 3h1iA1 GLN 118 HG3 0.12 -0.05 -0.02 -0.04 2.39 2.39 3h1iA1 GLN 118 HE21 0.22 0.00 -0.01 -0.04 6.97 7.14 3h1iA1 GLN 118 HE22 0.19 -0.06 -0.06 -0.04 7.69 7.72 3h1iA1 ASN 119 H -0.01 0.16 -0.07 -0.55 8.53 8.06 3h1iA1 ASN 119 HA -0.02 0.17 0.63 -0.75 4.76 4.78 3h1iA1 ASN 119 HB2 -0.04 0.07 0.27 -0.04 2.88 3.14 3h1iA1 ASN 119 HB3 -0.03 -0.17 0.17 -0.04 2.79 2.71 3h1iA1 ASN 119 HD21 0.01 0.05 0.01 -0.04 7.03 7.05 3h1iA1 ASN 119 HD22 -0.01 0.01 0.08 -0.04 7.74 7.78 3h1iA1 CYS 120 H -0.03 0.39 -0.30 -0.55 8.50 8.01 3h1iA1 CYS 120 HA -0.12 0.14 0.66 -0.75 4.58 4.50 3h1iA1 CYS 120 HB2 -0.07 0.36 -0.00 -0.04 2.97 3.21 3h1iA1 CYS 120 HB3 -0.05 -0.06 0.01 -0.04 2.97 2.84 3h1iA1 ALA 121 H -0.11 0.51 0.28 -0.55 8.40 8.54 3h1iA1 ALA 121 HA -0.05 -0.00 0.06 -0.75 4.34 3.59 3h1iA1 ALA 121 HB3 -0.05 -0.02 -0.28 -0.04 1.41 1.02 3h1iA1 LEU 122 H -0.05 0.19 -0.18 -0.55 8.37 7.79 3h1iA1 LEU 122 HA -0.04 0.01 0.19 -0.75 4.35 3.75 3h1iA1 LEU 122 HB2 -0.05 0.23 0.04 -0.04 1.64 1.82 3h1iA1 LEU 122 HB3 -0.06 -0.12 0.11 -0.04 1.64 1.53 3h1iA1 LEU 122 HG -0.05 0.36 -0.44 -0.04 1.64 1.47 3h1iA1 LEU 122 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.76 3h1iA1 LEU 122 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.64 3h1iA1 GLU 123 H -0.02 0.09 -0.21 -0.55 8.60 7.91 3h1iA1 GLU 123 HA -0.02 0.14 0.38 -0.75 4.29 4.04 3h1iA1 GLU 123 HB2 -0.01 0.13 0.08 -0.04 2.09 2.24 3h1iA1 GLU 123 HB3 -0.00 -0.07 0.16 -0.04 1.99 2.04 3h1iA1 GLU 123 HG2 -0.00 0.07 0.03 -0.04 2.34 2.40 3h1iA1 GLU 123 HG3 -0.00 -0.38 -0.02 -0.04 2.34 1.89 3h1iA1 GLU 124 H -0.02 0.25 0.26 -0.55 8.60 8.54 3h1iA1 GLU 124 HA -0.03 0.08 0.45 -0.75 4.29 4.03 3h1iA1 GLU 124 HB2 -0.03 0.10 0.20 -0.04 2.09 2.32 3h1iA1 GLU 124 HB3 -0.01 0.02 0.09 -0.04 1.99 2.05 3h1iA1 GLU 124 HG2 -0.01 -0.02 0.19 -0.04 2.34 2.45 3h1iA1 GLU 124 HG3 -0.03 -0.03 0.16 -0.04 2.34 2.40 3h1iA1 SER 125 H -0.00 0.05 -0.53 -0.55 8.46 7.43 3h1iA1 SER 125 HA 0.01 0.17 0.61 -0.75 4.49 4.52 3h1iA1 SER 125 HB2 0.00 -0.00 -0.02 -0.04 3.95 3.89 3h1iA1 SER 125 HB3 0.01 0.06 0.05 -0.04 3.93 4.00 3h1iA1 GLN 126 H 0.01 0.30 -0.17 -0.55 8.47 8.06 3h1iA1 GLN 126 HA 0.03 0.11 0.53 -0.75 4.36 4.27 3h1iA1 GLN 126 HB2 0.01 -0.09 0.13 -0.04 2.15 2.16 3h1iA1 GLN 126 HB3 0.02 0.17 0.07 -0.04 2.02 2.23 3h1iA1 GLN 126 HG2 0.03 0.03 0.06 -0.04 2.40 2.47 3h1iA1 GLN 126 HG3 0.04 -0.03 0.01 -0.04 2.39 2.38 3h1iA1 GLN 126 HE21 0.01 0.02 0.03 -0.04 6.97 6.99 3h1iA1 GLN 126 HE22 0.02 -0.05 0.08 -0.04 7.69 7.70 3h1iA1 ILE 127 H 0.01 0.20 -0.17 -0.55 8.25 7.74 3h1iA1 ILE 127 HA 0.14 0.10 0.43 -0.75 4.18 4.10 3h1iA1 ILE 127 HB -0.03 0.01 0.11 -0.04 1.89 1.93 3h1iA1 ILE 127 HG12 -0.23 0.03 -0.08 -0.04 1.49 1.17 3h1iA1 ILE 127 HG13 -0.06 0.02 -0.14 -0.04 1.21 1.00 3h1iA1 ILE 127 HG23 -0.09 0.01 -0.23 -0.04 0.93 0.58 3h1iA1 ILE 127 HD13 -0.18 0.01 -0.09 -0.04 0.88 0.58 3h1iA1 GLU 128 H 0.04 0.31 -0.14 -0.55 8.60 8.25 3h1iA1 GLU 128 HA 0.09 0.10 0.34 -0.75 4.29 4.06 3h1iA1 GLU 128 HB2 0.03 0.06 0.06 -0.04 2.09 2.20 3h1iA1 GLU 128 HB3 0.03 0.01 0.15 -0.04 1.99 2.14 3h1iA1 GLU 128 HG2 0.02 -0.02 0.08 -0.04 2.34 2.38 3h1iA1 GLU 128 HG3 0.02 0.01 0.07 -0.04 2.34 2.40 3h1iA1 LYS 129 H 0.07 0.10 -1.23 -0.55 8.42 6.81 3h1iA1 LYS 129 HA 0.03 0.14 0.79 -0.75 4.32 4.52 3h1iA1 LYS 129 HB2 0.02 0.05 0.00 -0.04 1.87 1.91 3h1iA1 LYS 129 HB3 0.04 0.17 0.12 -0.04 1.79 2.07 3h1iA1 LYS 129 HG2 0.01 -0.04 -0.15 -0.04 1.46 1.24 3h1iA1 LYS 129 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 3h1iA1 LYS 129 HD2 0.01 -0.00 0.00 -0.04 1.69 1.65 3h1iA1 LYS 129 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 3h1iA1 LYS 129 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 3h1iA1 LYS 129 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 3h1iA1 GLU 130 H 0.11 0.51 0.20 -0.55 8.60 8.87 3h1iA1 GLU 130 HA 0.03 -0.01 0.39 -0.75 4.29 3.95 3h1iA1 GLU 130 HB2 0.40 0.07 0.18 -0.04 2.09 2.70 3h1iA1 GLU 130 HB3 0.23 -0.04 0.08 -0.04 1.99 2.21 3h1iA1 GLU 130 HG2 0.09 0.18 0.09 -0.04 2.34 2.66 3h1iA1 GLU 130 HG3 0.16 -0.03 -0.08 -0.04 2.34 2.34 3h1iA1 ARG 131 H 0.13 0.18 -0.71 -0.55 8.46 7.51 3h1iA1 ARG 131 HA -0.02 0.11 0.43 -0.75 4.34 4.10 3h1iA1 ARG 131 HB2 0.20 0.04 0.00 -0.04 1.90 2.10 3h1iA1 ARG 131 HB3 0.07 -0.04 0.01 -0.04 1.80 1.80 3h1iA1 ARG 131 HG2 0.03 -0.09 -0.15 -0.04 1.67 1.42 3h1iA1 ARG 131 HG3 0.17 0.25 0.05 -0.04 1.67 2.09 3h1iA1 ARG 131 HD2 0.04 -0.07 0.01 -0.04 3.22 3.15 3h1iA1 ARG 131 HD3 0.02 0.14 0.06 -0.04 3.22 3.40 3h1iA1 GLY 132 H 0.03 0.24 -0.11 -0.55 8.43 8.04 3h1iA1 GLY 132 HA2 -0.01 0.03 0.34 -0.51 4.01 3.87 3h1iA1 GLY 132 HA3 0.00 0.07 0.29 -0.51 4.01 3.86 3h1iA1 VAL 133 H -0.00 0.38 -0.47 -0.55 8.24 7.60 3h1iA1 VAL 133 HA -0.01 0.05 0.42 -0.75 4.13 3.84 3h1iA1 VAL 133 HB -0.02 0.03 0.08 -0.04 2.12 2.17 3h1iA1 VAL 133 HG13 -0.07 -0.00 -0.22 -0.04 0.97 0.65 3h1iA1 VAL 133 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 3h1iA1 ILE 134 H -0.04 0.61 -0.07 -0.55 8.25 8.19 3h1iA1 ILE 134 HA 0.11 0.02 0.46 -0.75 4.18 4.02 3h1iA1 ILE 134 HB -0.19 0.07 0.08 -0.04 1.89 1.81 3h1iA1 ILE 134 HG12 -0.31 -0.10 0.03 -0.04 1.49 1.07 3h1iA1 ILE 134 HG13 -0.23 0.70 0.31 -0.04 1.21 1.95 3h1iA1 ILE 134 HG23 -0.04 -0.02 -0.06 -0.04 0.93 0.77 3h1iA1 ILE 134 HD13 -1.14 -0.04 -0.01 -0.04 0.88 -0.34 3h1iA1 LEU 135 H -0.05 0.55 -0.15 -0.55 8.37 8.17 3h1iA1 LEU 135 HA -0.02 -0.00 0.28 -0.75 4.35 3.85 3h1iA1 LEU 135 HB2 -0.02 0.14 0.06 -0.04 1.64 1.79 3h1iA1 LEU 135 HB3 -0.02 -0.06 -0.01 -0.04 1.64 1.51 3h1iA1 LEU 135 HG -0.03 0.24 -0.09 -0.04 1.64 1.71 3h1iA1 LEU 135 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3h1iA1 LEU 135 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.75 3h1iA1 GLN 136 H 0.00 0.26 -0.80 -0.55 8.47 7.39 3h1iA1 GLN 136 HA 0.00 0.03 0.63 -0.75 4.36 4.27 3h1iA1 GLN 136 HB2 -0.00 0.04 0.10 -0.04 2.15 2.24 3h1iA1 GLN 136 HB3 0.00 0.20 0.22 -0.04 2.02 2.40 3h1iA1 GLN 136 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.32 3h1iA1 GLN 136 HG3 0.01 -0.04 -0.28 -0.04 2.39 2.04 3h1iA1 GLN 136 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 3h1iA1 GLN 136 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.66 3h1iA1 GLU 137 H 0.04 0.63 0.13 -0.55 8.60 8.85 3h1iA1 GLU 137 HA 0.03 -0.03 0.36 -0.75 4.29 3.90 3h1iA1 GLU 137 HB2 0.13 0.10 0.11 -0.04 2.09 2.38 3h1iA1 GLU 137 HB3 0.11 -0.08 0.14 -0.04 1.99 2.12 3h1iA1 GLU 137 HG2 0.06 -0.06 0.05 -0.04 2.34 2.35 3h1iA1 GLU 137 HG3 0.07 0.36 0.15 -0.04 2.34 2.88 3h1iA1 LEU 138 H 0.01 0.26 -0.93 -0.55 8.37 7.16 3h1iA1 LEU 138 HA -0.01 0.06 0.70 -0.75 4.35 4.35 3h1iA1 LEU 138 HB2 -0.01 0.14 0.01 -0.04 1.64 1.74 3h1iA1 LEU 138 HB3 -0.02 -0.05 -0.11 -0.04 1.64 1.42 3h1iA1 LEU 138 HG -0.00 0.10 -0.19 -0.04 1.64 1.50 3h1iA1 LEU 138 HD13 -0.04 0.01 -0.15 -0.04 0.93 0.71 3h1iA1 LEU 138 HD23 -0.07 -0.02 -0.11 -0.04 0.89 0.65 3h1iA1 LYS 139 H -0.00 0.39 0.02 -0.55 8.42 8.27 3h1iA1 LYS 139 HA -0.01 -0.00 0.32 -0.75 4.32 3.88 3h1iA1 LYS 139 HB2 -0.00 0.09 0.12 -0.04 1.87 2.03 3h1iA1 LYS 139 HB3 -0.00 -0.05 0.09 -0.04 1.79 1.78 3h1iA1 LYS 139 HG2 -0.00 0.15 0.22 -0.04 1.46 1.79 3h1iA1 LYS 139 HG3 -0.00 -0.03 0.12 -0.04 1.46 1.51 3h1iA1 LYS 139 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.65 3h1iA1 LYS 139 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.65 3h1iA1 LYS 139 HE2 -0.00 0.04 0.02 -0.04 2.99 3.01 3h1iA1 LYS 139 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.93 3h1iA1 GLU 140 H 0.00 0.27 -0.73 -0.55 8.60 7.59 3h1iA1 GLU 140 HA -0.00 0.10 0.56 -0.75 4.29 4.19 3h1iA1 GLU 140 HB2 0.01 0.03 0.07 -0.04 2.09 2.15 3h1iA1 GLU 140 HB3 0.00 -0.03 -0.04 -0.04 1.99 1.88 3h1iA1 GLU 140 HG2 0.00 -0.02 -0.05 -0.04 2.34 2.23 3h1iA1 GLU 140 HG3 0.00 0.08 -0.09 -0.04 2.34 2.29 3h1iA1 MET 141 H -0.00 0.51 -0.00 -0.55 8.47 8.43 3h1iA1 MET 141 HA -0.02 -0.05 0.32 -0.75 4.52 4.01 3h1iA1 MET 141 HB2 -0.03 0.06 0.15 -0.04 2.15 2.30 3h1iA1 MET 141 HB3 -0.04 -0.11 0.09 -0.04 2.03 1.92 3h1iA1 MET 141 HG2 0.01 -0.12 0.13 -0.04 2.63 2.60 3h1iA1 MET 141 HG3 0.02 0.80 0.35 -0.04 2.56 3.69 3h1iA1 MET 141 HE3 -0.00 -0.02 0.01 -0.04 2.10 2.04 3h1iA1 ASP 142 H -0.03 0.48 -0.90 -0.55 8.40 7.40 3h1iA1 ASP 142 HA -0.07 -0.01 0.43 -0.75 4.63 4.22 3h1iA1 ASP 142 HB2 -0.03 0.10 -0.04 -0.04 2.71 2.69 3h1iA1 ASP 142 HB3 -0.02 0.10 -0.07 -0.04 2.70 2.67 3h1iA1 ASN 143 H -0.03 0.81 -0.22 -0.55 8.53 8.55 3h1iA1 ASN 143 HA -0.03 0.16 0.88 -0.75 4.76 5.02 3h1iA1 ASN 143 HB2 -0.01 0.16 0.12 -0.04 2.88 3.10 3h1iA1 ASN 143 HB3 -0.01 -0.09 0.16 -0.04 2.79 2.81 3h1iA1 ASN 143 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.94 3h1iA1 ASN 143 HD22 -0.01 0.09 0.08 -0.04 7.74 7.86 3h1iA1 ASP 144 H -0.05 0.45 -0.34 -0.55 8.40 7.90 3h1iA1 ASP 144 HA -0.04 0.16 0.81 -0.75 4.63 4.80 3h1iA1 ASP 144 HB2 -0.03 0.05 0.03 -0.04 2.71 2.72 3h1iA1 ASP 144 HB3 -0.05 0.12 0.25 -0.04 2.70 2.98 3h1iA1 MET 145 H -0.11 0.35 -0.13 -0.55 8.47 8.03 3h1iA1 MET 145 HA -0.21 0.08 0.17 -0.75 4.52 3.80 3h1iA1 MET 145 HB2 -0.80 -0.09 0.03 -0.04 2.15 1.25 3h1iA1 MET 145 HB3 -1.18 0.04 -0.10 -0.04 2.03 0.74 3h1iA1 MET 145 HG2 -0.10 0.08 0.04 -0.04 2.63 2.61 3h1iA1 MET 145 HG3 -0.04 0.03 -0.01 -0.04 2.56 2.51 3h1iA1 MET 145 HE3 -0.07 -0.01 -0.15 -0.04 2.10 1.84 3h1iA1 THR 146 H -0.11 0.11 -0.21 -0.55 8.28 7.52 3h1iA1 THR 146 HA 0.11 0.05 0.23 -0.75 4.39 4.03 3h1iA1 THR 146 HB -0.04 0.01 -0.04 -0.04 4.32 4.21 3h1iA1 THR 146 HG23 -0.07 0.01 -0.08 -0.04 1.22 1.05 3h1iA1 ASN 147 H -0.06 0.22 -0.25 -0.55 8.53 7.90 3h1iA1 ASN 147 HA -0.03 -0.00 0.41 -0.75 4.76 4.39 3h1iA1 ASN 147 HB2 -0.07 0.21 0.21 -0.04 2.88 3.19 3h1iA1 ASN 147 HB3 -0.06 -0.03 -0.02 -0.04 2.79 2.64 3h1iA1 ASN 147 HD21 -0.05 -0.00 0.01 -0.04 7.03 6.94 3h1iA1 ASN 147 HD22 -0.05 0.07 0.07 -0.04 7.74 7.79 3h1iA1 VAL 148 H -0.11 0.46 -0.02 -0.55 8.24 8.02 3h1iA1 VAL 148 HA -0.27 -0.05 0.27 -0.75 4.13 3.32 3h1iA1 VAL 148 HB -0.16 0.03 -0.05 -0.04 2.12 1.90 3h1iA1 VAL 148 HG13 -0.38 -0.01 -0.18 -0.04 0.97 0.37 3h1iA1 VAL 148 HG23 -0.16 0.06 -0.04 -0.04 0.95 0.76 3h1iA1 THR 149 H -0.04 0.63 -0.75 -0.55 8.28 7.57 3h1iA1 THR 149 HA 0.07 -0.00 0.35 -0.75 4.39 4.05 3h1iA1 THR 149 HB 0.04 0.27 0.07 -0.04 4.32 4.66 3h1iA1 THR 149 HG23 -0.13 -0.03 -0.32 -0.04 1.22 0.71 3h1iA1 PHE 150 H 0.32 0.49 0.16 -0.55 8.34 8.76 3h1iA1 PHE 150 HA -0.06 0.01 0.37 -0.75 4.62 4.19 3h1iA1 PHE 150 HB2 -0.06 0.04 0.14 -0.04 3.15 3.24 3h1iA1 PHE 150 HB3 0.01 -0.04 -0.07 -0.04 3.06 2.92 3h1iA1 PHE 150 HD2 -0.21 0.26 0.05 -0.04 7.28 7.35 3h1iA1 PHE 150 HE2 -0.94 -0.03 -0.09 -0.04 7.38 6.28 3h1iA1 PHE 150 HZ -0.66 0.01 -0.10 -0.04 7.32 6.53 3h1iA1 ASP 151 H 0.11 0.53 -0.21 -0.55 8.40 8.28 3h1iA1 ASP 151 HA 0.26 0.04 0.33 -0.75 4.63 4.51 3h1iA1 ASP 151 HB2 -0.08 0.09 -0.03 -0.04 2.71 2.65 3h1iA1 ASP 151 HB3 0.04 -0.02 -0.11 -0.04 2.70 2.57 3h1iA1 TYR 152 H 0.05 0.47 -0.24 -0.55 8.29 8.02 3h1iA1 TYR 152 HA 0.04 -0.01 0.30 -0.75 4.56 4.14 3h1iA1 TYR 152 HB2 0.00 0.22 0.22 -0.04 3.06 3.46 3h1iA1 TYR 152 HB3 0.00 -0.05 -0.07 -0.04 2.98 2.82 3h1iA1 TYR 152 HD2 0.01 -0.03 -0.06 -0.04 7.15 7.03 3h1iA1 TYR 152 HE2 0.00 -0.05 -0.03 -0.04 6.85 6.74 3h1iA1 LEU 153 H 0.11 0.79 -0.10 -0.55 8.37 8.62 3h1iA1 LEU 153 HA 0.02 0.02 0.21 -0.75 4.35 3.84 3h1iA1 LEU 153 HB2 -0.14 -0.03 -0.05 -0.04 1.64 1.38 3h1iA1 LEU 153 HB3 -0.12 0.07 0.13 -0.04 1.64 1.68 3h1iA1 LEU 153 HG -0.07 0.00 -0.66 -0.04 1.64 0.87 3h1iA1 LEU 153 HD13 -0.01 0.00 -0.24 -0.04 0.93 0.63 3h1iA1 LEU 153 HD23 -0.09 -0.01 -0.21 -0.04 0.89 0.54 3h1iA1 HIS 154 H 0.17 0.81 -0.20 -0.55 8.41 8.64 3h1iA1 HIS 154 HA 0.22 -0.05 0.32 -0.75 4.63 4.36 3h1iA1 HIS 154 HB2 0.18 0.14 0.17 -0.04 3.26 3.72 3h1iA1 HIS 154 HB3 0.22 0.02 -0.17 -0.04 3.20 3.22 3h1iA1 HIS 154 HD2 0.68 -0.04 -0.15 -0.04 6.97 7.41 3h1iA1 HIS 154 HE1 0.35 -0.07 -0.10 -0.04 7.75 7.88 3h1iA1 ALA 155 H 0.25 0.97 -0.08 -0.55 8.40 9.00 3h1iA1 ALA 155 HA 0.15 0.02 0.34 -0.75 4.34 4.09 3h1iA1 ALA 155 HB3 0.17 -0.02 0.08 -0.04 1.41 1.59 3h1iA1 THR 156 H 0.08 0.30 -0.68 -0.55 8.28 7.43 3h1iA1 THR 156 HA -0.01 0.14 1.02 -0.75 4.39 4.79 3h1iA1 THR 156 HB -0.02 -0.01 -0.14 -0.04 4.32 4.11 3h1iA1 THR 156 HG23 -0.04 0.04 -0.23 -0.04 1.22 0.94 3h1iA1 ALA 157 H -0.00 0.70 0.20 -0.55 8.40 8.75 3h1iA1 ALA 157 HA -0.34 0.08 0.40 -0.75 4.34 3.73 3h1iA1 ALA 157 HB3 -0.06 -0.03 0.01 -0.04 1.41 1.29 3h1iA1 PHE 158 H 0.13 0.54 -0.17 -0.55 8.34 8.29 3h1iA1 PHE 158 HA 0.10 0.37 0.88 -0.75 4.62 5.21 3h1iA1 PHE 158 HB2 0.10 0.08 -0.20 -0.04 3.15 3.09 3h1iA1 PHE 158 HB3 0.05 -0.19 -0.08 -0.04 3.06 2.80 3h1iA1 PHE 158 HD2 0.25 0.08 -0.30 -0.04 7.28 7.27 3h1iA1 PHE 158 HE2 0.24 -0.00 -0.16 -0.04 7.38 7.42 3h1iA1 PHE 158 HZ 0.10 -0.01 -0.10 -0.04 7.32 7.27 3h1iA1 GLN 159 H 0.07 0.05 -0.57 -0.55 8.47 7.48 3h1iA1 GLN 159 HA 0.07 0.03 0.27 -0.75 4.36 3.97 3h1iA1 GLN 159 HB2 0.01 -0.10 0.06 -0.04 2.15 2.07 3h1iA1 GLN 159 HB3 -0.00 0.10 0.18 -0.04 2.02 2.25 3h1iA1 GLN 159 HG2 -0.05 0.15 -0.15 -0.04 2.40 2.32 3h1iA1 GLN 159 HG3 -0.01 -0.06 -0.20 -0.04 2.39 2.08 3h1iA1 GLN 159 HE21 -0.05 -0.06 -0.01 -0.04 6.97 6.81 3h1iA1 GLN 159 HE22 -0.02 -0.05 -0.07 -0.04 7.69 7.51 3h1iA1 GLY 160 H 0.04 0.11 0.10 -0.55 8.43 8.13 3h1iA1 GLY 160 HA2 0.02 -0.07 0.42 -0.51 4.01 3.87 3h1iA1 GLY 160 HA3 0.03 0.13 0.60 -0.51 4.01 4.26 3h1iA1 THR 161 H 0.07 0.62 -0.46 -0.55 8.28 7.96 3h1iA1 THR 161 HA 0.01 0.17 0.74 -0.75 4.39 4.56 3h1iA1 THR 161 HB -0.03 -0.15 0.19 -0.04 4.32 4.29 3h1iA1 THR 161 HG23 0.04 -0.01 0.16 -0.04 1.22 1.37 3h1iA1 ALA 162 H -0.05 0.18 0.10 -0.55 8.40 8.08 3h1iA1 ALA 162 HA -0.02 0.12 0.35 -0.75 4.34 4.04 3h1iA1 ALA 162 HB3 -0.06 0.04 0.11 -0.04 1.41 1.47 3h1iA1 LEU 163 H -0.19 0.11 -0.06 -0.55 8.37 7.69 3h1iA1 LEU 163 HA -0.25 -0.01 0.26 -0.75 4.35 3.60 3h1iA1 LEU 163 HB2 -0.54 0.01 -0.01 -0.04 1.64 1.05 3h1iA1 LEU 163 HB3 -0.57 0.06 -0.19 -0.04 1.64 0.90 3h1iA1 LEU 163 HG -0.50 -0.01 -0.01 -0.04 1.64 1.08 3h1iA1 LEU 163 HD13 -1.15 -0.00 -0.07 -0.04 0.93 -0.34 3h1iA1 LEU 163 HD23 -0.92 -0.01 -0.06 -0.04 0.89 -0.14 3h1iA1 ALA 164 H 0.03 0.12 -0.90 -0.55 8.40 7.10 3h1iA1 ALA 164 HA 0.18 0.02 -0.10 -0.75 4.34 3.69 3h1iA1 ALA 164 HB3 0.13 0.03 -0.27 -0.04 1.41 1.27 3h1iA1 ARG 165 H -0.02 0.40 -0.87 -0.55 8.46 7.42 3h1iA1 ARG 165 HA 0.03 0.10 0.86 -0.75 4.34 4.58 3h1iA1 ARG 165 HB2 -0.01 0.08 -0.13 -0.04 1.90 1.80 3h1iA1 ARG 165 HB3 0.00 -0.10 -0.12 -0.04 1.80 1.54 3h1iA1 ARG 165 HG2 0.02 -0.00 -0.28 -0.04 1.67 1.37 3h1iA1 ARG 165 HG3 0.01 0.14 -0.11 -0.04 1.67 1.67 3h1iA1 ARG 165 HD2 0.02 0.06 -0.17 -0.04 3.22 3.09 3h1iA1 ARG 165 HD3 0.02 -0.14 -0.06 -0.04 3.22 3.00 3h1iA1 THR 166 H 0.01 0.10 0.06 -0.55 8.28 7.90 3h1iA1 THR 166 HA -0.02 0.12 0.51 -0.75 4.39 4.25 3h1iA1 THR 166 HB -0.08 -0.10 -0.05 -0.04 4.32 4.04 3h1iA1 THR 166 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.14 3h1iA1 VAL 167 H -0.07 0.19 0.12 -0.55 8.24 7.93 3h1iA1 VAL 167 HA -0.05 0.06 0.23 -0.75 4.13 3.61 3h1iA1 VAL 167 HB -0.16 -0.04 0.02 -0.04 2.12 1.90 3h1iA1 VAL 167 HG13 -0.03 0.16 -0.03 -0.04 0.97 1.03 3h1iA1 VAL 167 HG23 0.00 -0.02 -0.07 -0.04 0.95 0.82 3h1iA1 GLU 168 H -0.23 -0.04 -0.51 -0.55 8.60 7.27 3h1iA1 GLU 168 HA -0.72 0.12 0.54 -0.75 4.29 3.48 3h1iA1 GLU 168 HB2 -0.23 -0.02 -0.09 -0.04 2.09 1.71 3h1iA1 GLU 168 HB3 -0.30 0.04 -0.03 -0.04 1.99 1.66 3h1iA1 GLU 168 HG2 -0.33 0.04 -0.08 -0.04 2.34 1.93 3h1iA1 GLU 168 HG3 -1.45 0.04 -0.11 -0.04 2.34 0.77 3h1iA1 GLY 169 H -0.10 0.26 -0.37 -0.55 8.43 7.68 3h1iA1 GLY 169 HA2 -0.02 -0.01 0.21 -0.51 4.01 3.68 3h1iA1 GLY 169 HA3 -0.02 0.09 -0.05 -0.51 4.01 3.52 3h1iA1 THR 170 H 0.01 0.09 0.08 -0.55 8.28 7.91 3h1iA1 THR 170 HA 0.01 0.09 0.31 -0.75 4.39 4.04 3h1iA1 THR 170 HB 0.04 -0.27 0.05 -0.04 4.32 4.10 3h1iA1 THR 170 HG23 0.03 -0.05 0.16 -0.04 1.22 1.32 3h1iA1 THR 171 H 0.01 0.13 0.18 -0.55 8.28 8.06 3h1iA1 THR 171 HA -0.01 0.23 0.56 -0.75 4.39 4.42 3h1iA1 THR 171 HB 0.01 -0.05 0.15 -0.04 4.32 4.39 3h1iA1 THR 171 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.01 3h1iA1 GLU 172 H 0.04 0.04 0.03 -0.55 8.60 8.16 3h1iA1 GLU 172 HA 0.00 0.17 0.46 -0.75 4.29 4.17 3h1iA1 GLU 172 HB2 0.09 -0.04 0.11 -0.04 2.09 2.21 3h1iA1 GLU 172 HB3 0.22 0.07 -0.02 -0.04 1.99 2.22 3h1iA1 GLU 172 HG2 0.05 -0.07 0.06 -0.04 2.34 2.35 3h1iA1 GLU 172 HG3 0.08 0.06 0.03 -0.04 2.34 2.47 3h1iA1 ASN 173 H 0.06 0.06 -0.17 -0.55 8.53 7.94 3h1iA1 ASN 173 HA 0.12 0.06 0.40 -0.75 4.76 4.59 3h1iA1 ASN 173 HB2 0.05 0.01 0.06 -0.04 2.88 2.97 3h1iA1 ASN 173 HB3 0.08 0.09 -0.01 -0.04 2.79 2.90 3h1iA1 ASN 173 HD21 0.05 0.11 -0.19 -0.04 7.03 6.95 3h1iA1 ASN 173 HD22 0.06 -0.06 -0.23 -0.04 7.74 7.47 3h1iA1 ILE 174 H 0.04 0.30 -0.43 -0.55 8.25 7.61 3h1iA1 ILE 174 HA 0.16 0.01 0.41 -0.75 4.18 4.01 3h1iA1 ILE 174 HB -0.02 0.11 0.07 -0.04 1.89 2.01 3h1iA1 ILE 174 HG12 -0.07 -0.13 0.00 -0.04 1.49 1.24 3h1iA1 ILE 174 HG13 0.01 0.05 -0.02 -0.04 1.21 1.20 3h1iA1 ILE 174 HG23 -0.12 -0.02 -0.11 -0.04 0.93 0.64 3h1iA1 ILE 174 HD13 -0.06 0.04 -0.05 -0.04 0.88 0.76 3h1iA1 LYS 175 H -0.02 0.12 -0.57 -0.55 8.42 7.40 3h1iA1 LYS 175 HA -0.06 0.04 0.48 -0.75 4.32 4.02 3h1iA1 LYS 175 HB2 -0.24 -0.00 0.26 -0.04 1.87 1.85 3h1iA1 LYS 175 HB3 -0.45 -0.07 0.03 -0.04 1.79 1.26 3h1iA1 LYS 175 HG2 -0.08 -0.05 0.01 -0.04 1.46 1.30 3h1iA1 LYS 175 HG3 -0.06 0.28 0.06 -0.04 1.46 1.69 3h1iA1 LYS 175 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.52 3h1iA1 LYS 175 HD3 -0.07 -0.09 -0.09 -0.04 1.68 1.39 3h1iA1 LYS 175 HE2 -0.21 0.02 -0.01 -0.04 2.99 2.75 3h1iA1 LYS 175 HE3 -0.08 -0.00 -0.00 -0.04 2.99 2.87 3h1iA1 HIS 176 H 0.06 0.19 -0.18 -0.55 8.41 7.94 3h1iA1 HIS 176 HA 0.04 0.22 1.04 -0.75 4.63 5.17 3h1iA1 HIS 176 HB2 0.03 -0.03 -0.02 -0.04 3.26 3.20 3h1iA1 HIS 176 HB3 0.02 -0.08 -0.00 -0.04 3.20 3.09 3h1iA1 HIS 176 HD2 0.03 -0.10 -0.10 -0.04 6.97 6.74 3h1iA1 HIS 176 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 3h1iA1 LEU 177 H 0.14 0.90 0.17 -0.55 8.37 9.04 3h1iA1 LEU 177 HA 0.05 -0.11 0.36 -0.75 4.35 3.89 3h1iA1 LEU 177 HB2 0.20 0.14 0.10 -0.04 1.64 2.04 3h1iA1 LEU 177 HB3 -0.09 -0.08 -0.14 -0.04 1.64 1.30 3h1iA1 LEU 177 HG 0.11 0.11 -0.01 -0.04 1.64 1.81 3h1iA1 LEU 177 HD13 0.18 -0.07 -0.14 -0.04 0.93 0.85 3h1iA1 LEU 177 HD23 0.03 -0.03 -0.00 -0.04 0.89 0.84 3h1iA1 THR 178 H -0.02 -0.00 0.18 -0.55 8.28 7.89 3h1iA1 THR 178 HA -0.05 0.32 0.95 -0.75 4.39 4.85 3h1iA1 THR 178 HB -0.02 -0.18 0.14 -0.04 4.32 4.22 3h1iA1 THR 178 HG23 -0.03 -0.08 0.06 -0.04 1.22 1.13 3h1iA1 ARG 179 H -0.07 0.23 0.16 -0.55 8.46 8.22 3h1iA1 ARG 179 HA -0.13 0.09 0.30 -0.75 4.34 3.85 3h1iA1 ARG 179 HB2 -0.06 0.02 0.18 -0.04 1.90 2.00 3h1iA1 ARG 179 HB3 -0.05 -0.06 0.13 -0.04 1.80 1.78 3h1iA1 ARG 179 HG2 -0.06 0.01 -0.13 -0.04 1.67 1.45 3h1iA1 ARG 179 HG3 -0.07 0.09 0.08 -0.04 1.67 1.73 3h1iA1 ARG 179 HD2 -0.04 -0.07 0.08 -0.04 3.22 3.15 3h1iA1 ARG 179 HD3 -0.03 -0.02 0.02 -0.04 3.22 3.14 3h1iA1 ALA 180 H -0.05 0.04 -0.34 -0.55 8.40 7.50 3h1iA1 ALA 180 HA -0.04 0.11 0.39 -0.75 4.34 4.05 3h1iA1 ALA 180 HB3 -0.03 0.00 0.07 -0.04 1.41 1.42 3h1iA1 ASP 181 H -0.03 0.06 -0.01 -0.55 8.40 7.87 3h1iA1 ASP 181 HA -0.00 0.02 0.29 -0.75 4.63 4.19 3h1iA1 ASP 181 HB2 -0.03 0.04 0.09 -0.04 2.71 2.77 3h1iA1 ASP 181 HB3 0.02 0.02 0.05 -0.04 2.70 2.75 3h1iA1 LEU 182 H -0.08 0.39 -0.52 -0.55 8.37 7.62 3h1iA1 LEU 182 HA -0.03 -0.02 0.47 -0.75 4.35 4.01 3h1iA1 LEU 182 HB2 -0.12 0.12 -0.13 -0.04 1.64 1.47 3h1iA1 LEU 182 HB3 -0.13 -0.05 -0.09 -0.04 1.64 1.33 3h1iA1 LEU 182 HG -0.22 0.11 -0.17 -0.04 1.64 1.32 3h1iA1 LEU 182 HD13 -0.53 -0.01 -0.20 -0.04 0.93 0.15 3h1iA1 LEU 182 HD23 -0.21 -0.08 -0.24 -0.04 0.89 0.32 3h1iA1 ALA 183 H -0.06 0.50 0.14 -0.55 8.40 8.43 3h1iA1 ALA 183 HA -0.05 0.04 0.43 -0.75 4.34 4.01 3h1iA1 ALA 183 HB3 -0.04 0.00 0.20 -0.04 1.41 1.53 3h1iA1 SER 184 H -0.03 0.54 -0.17 -0.55 8.46 8.26 3h1iA1 SER 184 HA -0.05 0.01 0.31 -0.75 4.49 4.00 3h1iA1 SER 184 HB2 -0.04 -0.01 -0.03 -0.04 3.95 3.83 3h1iA1 SER 184 HB3 -0.02 -0.06 -0.04 -0.04 3.93 3.77 3h1iA1 TYR 185 H 0.09 0.47 -0.17 -0.55 8.29 8.13 3h1iA1 TYR 185 HA 0.02 -0.02 0.31 -0.75 4.56 4.11 3h1iA1 TYR 185 HB2 -0.00 -0.02 0.14 -0.04 3.06 3.13 3h1iA1 TYR 185 HB3 -0.11 0.13 0.13 -0.04 2.98 3.08 3h1iA1 TYR 185 HD2 -0.20 0.07 -0.20 -0.04 7.15 6.78 3h1iA1 TYR 185 HE2 -0.17 0.11 -0.10 -0.04 6.85 6.65 3h1iA1 ILE 186 H -0.05 0.58 -0.31 -0.55 8.25 7.93 3h1iA1 ILE 186 HA -0.83 -0.08 0.37 -0.75 4.18 2.89 3h1iA1 ILE 186 HB -0.08 0.12 0.20 -0.04 1.89 2.09 3h1iA1 ILE 186 HG12 -0.23 -0.14 -0.02 -0.04 1.49 1.05 3h1iA1 ILE 186 HG13 -0.07 0.47 0.10 -0.04 1.21 1.67 3h1iA1 ILE 186 HG23 0.07 -0.01 0.03 -0.04 0.93 0.99 3h1iA1 ILE 186 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.72 3h1iA1 ASP 187 H -0.10 0.37 0.01 -0.55 8.40 8.14 3h1iA1 ASP 187 HA -0.04 0.08 0.38 -0.75 4.63 4.30 3h1iA1 ASP 187 HB2 -0.08 -0.05 0.17 -0.04 2.71 2.72 3h1iA1 ASP 187 HB3 -0.06 -0.05 -0.05 -0.04 2.70 2.49 3h1iA1 THR 188 H -0.19 0.71 0.04 -0.55 8.28 8.29 3h1iA1 THR 188 HA -0.21 -0.05 0.30 -0.75 4.39 3.68 3h1iA1 THR 188 HB -0.63 0.02 0.00 -0.04 4.32 3.67 3h1iA1 THR 188 HG23 -0.41 -0.02 -0.07 -0.04 1.22 0.68 3h1iA1 HIS 189 H -0.41 0.56 -0.27 -0.55 8.41 7.75 3h1iA1 HIS 189 HA -0.15 0.19 0.93 -0.75 4.63 4.84 3h1iA1 HIS 189 HB2 -0.82 0.10 0.08 -0.04 3.26 2.58 3h1iA1 HIS 189 HB3 -0.34 -0.13 -0.05 -0.04 3.20 2.65 3h1iA1 HIS 189 HD2 -1.11 -0.07 0.03 -0.04 6.97 5.78 3h1iA1 HIS 189 HE1 0.07 0.05 -0.03 -0.04 7.75 7.80 3h1iA1 PHE 190 H -0.06 0.40 0.15 -0.55 8.34 8.27 3h1iA1 PHE 190 HA -0.04 -0.11 0.41 -0.75 4.62 4.13 3h1iA1 PHE 190 HB2 -0.03 0.36 0.33 -0.04 3.15 3.77 3h1iA1 PHE 190 HB3 -0.03 -0.07 0.12 -0.04 3.06 3.05 3h1iA1 PHE 190 HD2 -0.02 0.14 -0.03 -0.04 7.28 7.32 3h1iA1 PHE 190 HE2 0.10 -0.03 -0.09 -0.04 7.38 7.32 3h1iA1 PHE 190 HZ 0.34 -0.02 -0.11 -0.04 7.32 7.48 3h1iA1 LYS 191 H 0.06 0.40 0.31 -0.55 8.42 8.63 3h1iA1 LYS 191 HA 0.02 0.12 0.96 -0.75 4.32 4.67 3h1iA1 LYS 191 HB2 -0.00 0.07 0.01 -0.04 1.87 1.91 3h1iA1 LYS 191 HB3 -0.00 -0.02 -0.02 -0.04 1.79 1.70 3h1iA1 LYS 191 HG2 0.01 -0.05 -0.09 -0.04 1.46 1.28 3h1iA1 LYS 191 HG3 -0.01 0.16 -0.59 -0.04 1.46 0.98 3h1iA1 LYS 191 HD2 -0.04 0.07 -0.05 -0.04 1.69 1.63 3h1iA1 LYS 191 HD3 -0.02 -0.07 -0.02 -0.04 1.68 1.53 3h1iA1 LYS 191 HE2 -0.02 -0.11 -0.04 -0.04 2.99 2.77 3h1iA1 LYS 191 HE3 -0.06 0.36 -0.08 -0.04 2.99 3.16 3h1iA1 ALA 192 H -0.01 0.16 0.09 -0.55 8.40 8.09 3h1iA1 ALA 192 HA -0.10 -0.04 0.30 -0.75 4.34 3.75 3h1iA1 ALA 192 HB3 -0.02 -0.03 0.01 -0.04 1.41 1.32 3h1iA1 PRO 193 HA -0.01 0.18 0.09 -0.51 4.44 4.20 3h1iA1 PRO 193 HB2 0.01 0.05 -0.08 -0.04 2.28 2.21 3h1iA1 PRO 193 HB3 0.00 0.04 0.15 -0.04 2.02 2.17 3h1iA1 PRO 193 HG2 -0.00 0.00 -0.12 -0.04 2.03 1.88 3h1iA1 PRO 193 HG3 -0.00 0.28 -0.03 -0.04 2.03 2.24 3h1iA1 PRO 193 HD2 -0.01 -0.13 -0.50 -0.04 3.68 3.01 3h1iA1 PRO 193 HD3 -0.00 0.25 0.10 -0.04 3.65 3.96 3h1iA1 ARG 194 H -0.01 0.42 -0.26 -0.55 8.46 8.05 3h1iA1 ARG 194 HA 0.01 0.17 0.72 -0.75 4.34 4.49 3h1iA1 ARG 194 HB2 -0.01 0.11 0.14 -0.04 1.90 2.11 3h1iA1 ARG 194 HB3 -0.02 -0.20 0.14 -0.04 1.80 1.69 3h1iA1 ARG 194 HG2 0.03 -0.00 0.04 -0.04 1.67 1.70 3h1iA1 ARG 194 HG3 0.02 -0.02 -0.13 -0.04 1.67 1.49 3h1iA1 ARG 194 HD2 0.04 -0.02 0.05 -0.04 3.22 3.25 3h1iA1 ARG 194 HD3 0.00 0.05 0.06 -0.04 3.22 3.29 3h1iA1 MET 195 H -0.04 0.39 -0.20 -0.55 8.47 8.06 3h1iA1 MET 195 HA -0.02 0.07 0.63 -0.75 4.52 4.44 3h1iA1 MET 195 HB2 -0.17 -0.00 -0.04 -0.04 2.15 1.90 3h1iA1 MET 195 HB3 -0.16 -0.14 -0.07 -0.04 2.03 1.63 3h1iA1 MET 195 HG2 -0.07 -0.04 -0.30 -0.04 2.63 2.18 3h1iA1 MET 195 HG3 -0.07 0.13 -0.82 -0.04 2.56 1.75 3h1iA1 MET 195 HE3 -0.04 -0.01 -0.43 -0.04 2.10 1.57 3h1iA1 VAL 196 H 0.04 -0.03 0.01 -0.55 8.24 7.70 3h1iA1 VAL 196 HA 0.01 0.22 0.91 -0.75 4.13 4.52 3h1iA1 VAL 196 HB 0.17 0.01 0.15 -0.04 2.12 2.41 3h1iA1 VAL 196 HG13 0.08 -0.01 -0.23 -0.04 0.97 0.77 3h1iA1 VAL 196 HG23 0.04 0.02 -0.29 -0.04 0.95 0.68 3h1iA1 LEU 197 H 0.03 0.52 0.29 -0.55 8.37 8.67 3h1iA1 LEU 197 HA 0.15 0.21 0.85 -0.75 4.35 4.81 3h1iA1 LEU 197 HB2 0.05 -0.04 0.04 -0.04 1.64 1.65 3h1iA1 LEU 197 HB3 0.12 -0.06 0.20 -0.04 1.64 1.86 3h1iA1 LEU 197 HG 0.17 0.04 -0.21 -0.04 1.64 1.60 3h1iA1 LEU 197 HD13 0.30 0.01 -0.16 -0.04 0.93 1.04 3h1iA1 LEU 197 HD23 0.31 -0.02 -0.13 -0.04 0.89 1.01 3h1iA1 ALA 198 H 0.36 0.70 0.48 -0.55 8.40 9.39 3h1iA1 ALA 198 HA 0.13 0.53 1.11 -0.75 4.34 5.35 3h1iA1 ALA 198 HB3 0.18 -0.02 0.02 -0.04 1.41 1.55 3h1iA1 ALA 199 H 0.09 0.37 0.45 -0.55 8.40 8.75 3h1iA1 ALA 199 HA 0.12 0.25 0.97 -0.75 4.34 4.92 3h1iA1 ALA 199 HB3 0.08 -0.01 -0.07 -0.04 1.41 1.37 3h1iA1 ALA 200 H 0.05 0.65 0.40 -0.55 8.40 8.96 3h1iA1 ALA 200 HA 0.01 0.28 1.00 -0.75 4.34 4.88 3h1iA1 ALA 200 HB3 -0.00 -0.00 0.05 -0.04 1.41 1.41 3h1iA1 GLY 201 H 0.01 0.55 0.40 -0.55 8.43 8.83 3h1iA1 GLY 201 HA2 0.00 -0.06 0.41 -0.51 4.01 3.85 3h1iA1 GLY 201 HA3 0.01 0.22 1.04 -0.51 4.01 4.77 3h1iA1 GLY 202 H 0.00 0.57 0.19 -0.55 8.43 8.64 3h1iA1 GLY 202 HA2 0.01 0.21 0.67 -0.51 4.01 4.39 3h1iA1 GLY 202 HA3 0.00 0.11 0.34 -0.51 4.01 3.95 3h1iA1 ILE 203 H 0.02 0.36 0.18 -0.55 8.25 8.27 3h1iA1 ILE 203 HA 0.01 0.14 0.65 -0.75 4.18 4.23 3h1iA1 ILE 203 HB 0.03 -0.01 -0.27 -0.04 1.89 1.60 3h1iA1 ILE 203 HG12 0.01 0.15 -0.09 -0.04 1.49 1.53 3h1iA1 ILE 203 HG13 0.01 -0.11 -1.07 -0.04 1.21 -0.00 3h1iA1 ILE 203 HG23 0.03 -0.00 -0.32 -0.04 0.93 0.60 3h1iA1 ILE 203 HD13 0.02 -0.02 -0.27 -0.04 0.88 0.57 3h1iA1 SER 204 H 0.02 0.19 0.05 -0.55 8.46 8.17 3h1iA1 SER 204 HA 0.04 0.12 0.58 -0.75 4.49 4.48 3h1iA1 SER 204 HB2 0.02 0.11 0.07 -0.04 3.95 4.11 3h1iA1 SER 204 HB3 0.01 -0.01 0.15 -0.04 3.93 4.04 3h1iA1 HIS 205 H 0.13 0.23 0.16 -0.55 8.41 8.39 3h1iA1 HIS 205 HA 0.02 0.11 0.20 -0.75 4.63 4.20 3h1iA1 HIS 205 HB2 0.01 0.09 0.11 -0.04 3.26 3.44 3h1iA1 HIS 205 HB3 0.01 -0.09 0.14 -0.04 3.20 3.22 3h1iA1 HIS 205 HD2 0.01 -0.01 -0.11 -0.04 6.97 6.82 3h1iA1 HIS 205 HE1 0.02 0.19 -0.31 -0.04 7.75 7.61 3h1iA1 LYS 206 H 0.03 0.11 -0.13 -0.55 8.42 7.88 3h1iA1 LYS 206 HA -0.23 0.09 0.29 -0.75 4.32 3.71 3h1iA1 LYS 206 HB2 -0.01 0.04 0.05 -0.04 1.87 1.92 3h1iA1 LYS 206 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.72 3h1iA1 LYS 206 HG2 -0.03 0.01 -0.38 -0.04 1.46 1.02 3h1iA1 LYS 206 HG3 -0.04 0.02 -0.05 -0.04 1.46 1.35 3h1iA1 LYS 206 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 3h1iA1 LYS 206 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 3h1iA1 LYS 206 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 3h1iA1 LYS 206 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 3h1iA1 GLU 207 H -0.02 0.03 -0.33 -0.55 8.60 7.74 3h1iA1 GLU 207 HA -0.02 0.03 0.29 -0.75 4.29 3.83 3h1iA1 GLU 207 HB2 -0.00 -0.09 0.10 -0.04 2.09 2.05 3h1iA1 GLU 207 HB3 -0.00 0.07 -0.01 -0.04 1.99 2.00 3h1iA1 GLU 207 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.31 3h1iA1 GLU 207 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 3h1iA1 LEU 208 H -0.03 0.55 -0.27 -0.55 8.37 8.08 3h1iA1 LEU 208 HA 0.00 -0.02 0.26 -0.75 4.35 3.85 3h1iA1 LEU 208 HB2 0.02 -0.05 -0.09 -0.04 1.64 1.48 3h1iA1 LEU 208 HB3 -0.03 0.26 0.10 -0.04 1.64 1.92 3h1iA1 LEU 208 HG 0.05 -0.00 -0.34 -0.04 1.64 1.30 3h1iA1 LEU 208 HD13 0.06 -0.02 -0.16 -0.04 0.93 0.77 3h1iA1 LEU 208 HD23 0.11 0.00 -0.23 -0.04 0.89 0.73 3h1iA1 VAL 209 H -0.17 0.55 -0.04 -0.55 8.24 8.03 3h1iA1 VAL 209 HA -0.01 -0.01 0.24 -0.75 4.13 3.60 3h1iA1 VAL 209 HB -0.32 0.01 -0.01 -0.04 2.12 1.76 3h1iA1 VAL 209 HG13 -0.14 0.03 0.02 -0.04 0.97 0.84 3h1iA1 VAL 209 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 3h1iA1 ASP 210 H -0.04 0.49 -0.63 -0.55 8.40 7.67 3h1iA1 ASP 210 HA -0.01 -0.01 0.40 -0.75 4.63 4.26 3h1iA1 ASP 210 HB2 -0.01 0.32 0.24 -0.04 2.71 3.22 3h1iA1 ASP 210 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.58 3h1iA1 ALA 211 H 0.01 0.49 0.14 -0.55 8.40 8.49 3h1iA1 ALA 211 HA 0.08 -0.02 0.33 -0.75 4.34 3.98 3h1iA1 ALA 211 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 3h1iA1 ALA 212 H 0.05 0.40 -0.93 -0.55 8.40 7.36 3h1iA1 ALA 212 HA 0.11 -0.02 0.36 -0.75 4.34 4.04 3h1iA1 ALA 212 HB3 0.16 0.10 -0.01 -0.04 1.41 1.63 3h1iA1 ARG 213 H 0.05 0.65 0.18 -0.55 8.46 8.79 3h1iA1 ARG 213 HA 0.07 -0.03 0.30 -0.75 4.34 3.92 3h1iA1 ARG 213 HB2 0.00 0.08 0.11 -0.04 1.90 2.06 3h1iA1 ARG 213 HB3 0.01 -0.07 0.03 -0.04 1.80 1.72 3h1iA1 ARG 213 HG2 0.02 -0.09 0.04 -0.04 1.67 1.60 3h1iA1 ARG 213 HG3 0.02 0.32 0.11 -0.04 1.67 2.08 3h1iA1 ARG 213 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3h1iA1 ARG 213 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 3h1iA1 GLN 214 H 0.01 0.42 -0.58 -0.55 8.47 7.78 3h1iA1 GLN 214 HA -0.11 0.04 0.38 -0.75 4.36 3.92 3h1iA1 GLN 214 HB2 -0.07 0.00 -0.04 -0.04 2.15 2.00 3h1iA1 GLN 214 HB3 -0.17 0.08 0.04 -0.04 2.02 1.93 3h1iA1 GLN 214 HG2 -0.52 -0.00 -0.11 -0.04 2.40 1.73 3h1iA1 GLN 214 HG3 -0.18 -0.01 0.01 -0.04 2.39 2.16 3h1iA1 GLN 214 HE21 -0.05 -0.04 -0.05 -0.04 6.97 6.79 3h1iA1 GLN 214 HE22 -0.08 0.01 -0.04 -0.04 7.69 7.54 3h1iA1 HIS 215 H 0.04 0.42 -0.02 -0.55 8.41 8.31 3h1iA1 HIS 215 HA -0.08 0.20 1.03 -0.75 4.63 5.03 3h1iA1 HIS 215 HB2 -0.44 0.05 -0.00 -0.04 3.26 2.82 3h1iA1 HIS 215 HB3 -0.20 -0.03 0.08 -0.04 3.20 3.01 3h1iA1 HIS 215 HD2 -0.08 -0.01 -0.02 -0.04 6.97 6.81 3h1iA1 HIS 215 HE1 -0.07 -0.07 -0.04 -0.04 7.75 7.52 3h1iA1 PHE 216 H 0.05 0.56 0.01 -0.55 8.34 8.41 3h1iA1 PHE 216 HA 0.04 0.10 0.58 -0.75 4.62 4.58 3h1iA1 PHE 216 HB2 0.04 0.24 0.11 -0.04 3.15 3.50 3h1iA1 PHE 216 HB3 0.03 -0.11 0.16 -0.04 3.06 3.10 3h1iA1 PHE 216 HD2 0.03 0.02 -0.02 -0.04 7.28 7.26 3h1iA1 PHE 216 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.25 3h1iA1 PHE 216 HZ -0.01 -0.05 -0.14 -0.04 7.32 7.09 3h1iA1 SER 217 H 0.09 0.34 -0.81 -0.55 8.46 7.54 3h1iA1 SER 217 HA 0.06 0.12 0.45 -0.75 4.49 4.37 3h1iA1 SER 217 HB2 0.01 -0.06 0.05 -0.04 3.95 3.91 3h1iA1 SER 217 HB3 0.00 0.15 -0.05 -0.04 3.93 4.00 3h1iA1 GLY 218 H 0.07 0.38 0.14 -0.55 8.43 8.47 3h1iA1 GLY 218 HA2 0.05 0.11 0.66 -0.51 4.01 4.33 3h1iA1 GLY 218 HA3 0.04 0.00 0.26 -0.51 4.01 3.81 3h1iA1 VAL 219 H 0.06 0.21 0.15 -0.55 8.24 8.11 3h1iA1 VAL 219 HA -0.04 0.16 0.90 -0.75 4.13 4.40 3h1iA1 VAL 219 HB 0.11 -0.03 0.11 -0.04 2.12 2.27 3h1iA1 VAL 219 HG13 -0.33 -0.01 -0.17 -0.04 0.97 0.42 3h1iA1 VAL 219 HG23 0.01 0.03 -0.16 -0.04 0.95 0.79 3h1iA1 SER 220 H -0.07 0.22 0.03 -0.55 8.46 8.09 3h1iA1 SER 220 HA 0.10 0.06 0.85 -0.75 4.49 4.75 3h1iA1 SER 220 HB2 0.03 0.07 -0.11 -0.04 3.95 3.90 3h1iA1 SER 220 HB3 0.02 0.12 -0.07 -0.04 3.93 3.97 3h1iA1 PHE 221 H 0.41 0.09 0.08 -0.55 8.34 8.37 3h1iA1 PHE 221 HA 0.02 0.13 0.57 -0.75 4.62 4.59 3h1iA1 PHE 221 HB2 0.02 -0.13 0.23 -0.04 3.15 3.23 3h1iA1 PHE 221 HB3 0.03 0.00 0.08 -0.04 3.06 3.12 3h1iA1 PHE 221 HD2 0.01 0.03 -0.00 -0.04 7.28 7.28 3h1iA1 PHE 221 HE2 0.01 0.02 -0.03 -0.04 7.38 7.33 3h1iA1 PHE 221 HZ 0.01 0.00 -0.03 -0.04 7.32 7.25 3h1iA1 THR 222 H 0.24 0.00 0.11 -0.55 8.28 8.08 3h1iA1 THR 222 HA 0.19 0.12 0.34 -0.75 4.39 4.29 3h1iA1 THR 222 HB 0.28 -0.26 0.25 -0.04 4.32 4.55 3h1iA1 THR 222 HG23 0.14 0.03 0.09 -0.04 1.22 1.44 3h1iA1 TYR 223 H 0.77 0.00 0.18 -0.55 8.29 8.69 3h1iA1 TYR 223 HA 0.03 0.27 0.61 -0.75 4.56 4.72 3h1iA1 TYR 223 HB2 0.02 0.07 0.05 -0.04 3.06 3.16 3h1iA1 TYR 223 HB3 0.02 0.03 0.08 -0.04 2.98 3.07 3h1iA1 TYR 223 HD2 0.02 0.03 0.09 -0.04 7.15 7.25 3h1iA1 TYR 223 HE2 0.02 0.01 0.02 -0.04 6.85 6.86 3h1iA1 LYS 224 H -0.35 -0.05 0.02 -0.55 8.42 7.48 3h1iA1 LYS 224 HA -0.57 0.11 0.38 -0.75 4.32 3.49 3h1iA1 LYS 224 HB2 -0.14 -0.12 0.11 -0.04 1.87 1.68 3h1iA1 LYS 224 HB3 -0.17 0.13 -0.02 -0.04 1.79 1.69 3h1iA1 LYS 224 HG2 -0.63 -0.09 0.10 -0.04 1.46 0.79 3h1iA1 LYS 224 HG3 -0.11 0.01 0.05 -0.04 1.46 1.37 3h1iA1 LYS 224 HD2 -0.17 0.07 0.02 -0.04 1.69 1.56 3h1iA1 LYS 224 HD3 -0.47 0.02 0.04 -0.04 1.68 1.23 3h1iA1 LYS 224 HE2 -0.05 0.04 0.01 -0.04 2.99 2.94 3h1iA1 LYS 224 HE3 0.02 -0.03 0.02 -0.04 2.99 2.95 3h1iA1 GLU 225 H -0.04 -0.01 -0.24 -0.55 8.60 7.77 3h1iA1 GLU 225 HA -0.03 0.14 0.33 -0.75 4.29 3.97 3h1iA1 GLU 225 HB2 0.04 0.03 -0.12 -0.04 2.09 2.01 3h1iA1 GLU 225 HB3 0.02 0.08 0.09 -0.04 1.99 2.14 3h1iA1 GLU 225 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 3h1iA1 GLU 225 HG3 -0.00 -0.14 0.03 -0.04 2.34 2.19 3h1iA1 ASP 226 H -0.04 0.21 -1.01 -0.55 8.40 7.02 3h1iA1 ASP 226 HA 0.01 0.20 0.83 -0.75 4.63 4.92 3h1iA1 ASP 226 HB2 0.04 0.08 0.07 -0.04 2.71 2.86 3h1iA1 ASP 226 HB3 0.03 -0.06 0.04 -0.04 2.70 2.67 3h1iA1 ALA 227 H -0.06 0.36 0.07 -0.55 8.40 8.22 3h1iA1 ALA 227 HA 0.01 0.06 0.71 -0.75 4.34 4.36 3h1iA1 ALA 227 HB3 -0.05 -0.02 0.03 -0.04 1.41 1.32 3h1iA1 VAL 228 H 0.02 0.13 0.12 -0.55 8.24 7.96 3h1iA1 VAL 228 HA 0.04 0.19 0.61 -0.75 4.13 4.21 3h1iA1 VAL 228 HB 0.04 0.08 0.01 -0.04 2.12 2.21 3h1iA1 VAL 228 HG13 0.04 -0.02 0.13 -0.04 0.97 1.08 3h1iA1 VAL 228 HG23 0.08 0.00 -0.13 -0.04 0.95 0.86 3h1iA1 PRO 229 HA 0.04 -0.09 0.38 -0.51 4.44 4.26 3h1iA1 PRO 229 HB2 0.08 0.03 -0.02 -0.04 2.28 2.33 3h1iA1 PRO 229 HB3 0.04 -0.02 0.09 -0.04 2.02 2.08 3h1iA1 PRO 229 HG2 0.18 -0.00 0.10 -0.04 2.03 2.27 3h1iA1 PRO 229 HG3 0.09 0.05 0.09 -0.04 2.03 2.22 3h1iA1 PRO 229 HD2 0.06 0.08 0.26 -0.04 3.68 4.04 3h1iA1 PRO 229 HD3 0.02 0.28 0.23 -0.04 3.65 4.13 3h1iA1 ILE 230 H 0.04 0.03 0.19 -0.55 8.25 7.96 3h1iA1 ILE 230 HA 0.05 0.11 0.55 -0.75 4.18 4.13 3h1iA1 ILE 230 HB 0.03 -0.07 0.11 -0.04 1.89 1.92 3h1iA1 ILE 230 HG12 0.04 0.05 0.05 -0.04 1.49 1.59 3h1iA1 ILE 230 HG13 0.04 0.08 0.09 -0.04 1.21 1.39 3h1iA1 ILE 230 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 3h1iA1 ILE 230 HD13 0.03 -0.02 0.03 -0.04 0.88 0.88 3h1iA1 LEU 231 H -0.00 0.11 0.14 -0.55 8.37 8.07 3h1iA1 LEU 231 HA -0.05 0.24 0.75 -0.75 4.35 4.54 3h1iA1 LEU 231 HB2 -0.10 -0.04 0.10 -0.04 1.64 1.56 3h1iA1 LEU 231 HB3 -0.14 -0.03 -0.19 -0.04 1.64 1.25 3h1iA1 LEU 231 HG -0.26 0.12 -0.12 -0.04 1.64 1.34 3h1iA1 LEU 231 HD13 -0.80 -0.03 -0.07 -0.04 0.93 -0.01 3h1iA1 LEU 231 HD23 -0.24 0.00 -0.08 -0.04 0.89 0.53 3h1iA1 PRO 232 HA -0.01 -0.00 0.42 -0.51 4.44 4.34 3h1iA1 PRO 232 HB2 -0.01 0.05 0.07 -0.04 2.28 2.34 3h1iA1 PRO 232 HB3 -0.01 0.01 0.11 -0.04 2.02 2.10 3h1iA1 PRO 232 HG2 -0.05 -0.03 0.13 -0.04 2.03 2.03 3h1iA1 PRO 232 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 3h1iA1 PRO 232 HD2 -0.07 0.08 0.17 -0.04 3.68 3.82 3h1iA1 PRO 232 HD3 -0.02 0.20 0.20 -0.04 3.65 3.99 3h1iA1 ARG 233 H -0.01 0.11 0.24 -0.55 8.46 8.25 3h1iA1 ARG 233 HA -0.03 -0.05 0.36 -0.75 4.34 3.87 3h1iA1 ARG 233 HB2 0.01 0.04 0.15 -0.04 1.90 2.06 3h1iA1 ARG 233 HB3 0.01 -0.05 0.12 -0.04 1.80 1.85 3h1iA1 ARG 233 HG2 0.04 0.00 -0.38 -0.04 1.67 1.29 3h1iA1 ARG 233 HG3 0.03 -0.01 -0.02 -0.04 1.67 1.62 3h1iA1 ARG 233 HD2 0.03 -0.05 -0.00 -0.04 3.22 3.16 3h1iA1 ARG 233 HD3 0.05 0.01 -0.04 -0.04 3.22 3.20 3h1iA1 CYS 234 H -0.07 0.05 0.15 -0.55 8.50 8.08 3h1iA1 CYS 234 HA 0.00 0.12 0.79 -0.75 4.58 4.74 3h1iA1 CYS 234 HB2 -0.31 -0.05 0.11 -0.04 2.97 2.68 3h1iA1 CYS 234 HB3 -0.10 0.12 -0.02 -0.04 2.97 2.93 3h1iA1 ARG 235 H 0.10 0.14 0.17 -0.55 8.46 8.31 3h1iA1 ARG 235 HA 0.16 0.05 0.64 -0.75 4.34 4.43 3h1iA1 ARG 235 HB2 0.07 -0.04 0.06 -0.04 1.90 1.95 3h1iA1 ARG 235 HB3 0.08 0.02 0.13 -0.04 1.80 1.99 3h1iA1 ARG 235 HG2 0.08 0.23 -0.60 -0.04 1.67 1.34 3h1iA1 ARG 235 HG3 0.07 -0.06 -0.01 -0.04 1.67 1.63 3h1iA1 ARG 235 HD2 0.02 -0.02 -0.07 -0.04 3.22 3.11 3h1iA1 ARG 235 HD3 0.03 -0.08 -0.03 -0.04 3.22 3.10 3h1iA1 PHE 236 H 0.30 0.08 0.22 -0.55 8.34 8.39 3h1iA1 PHE 236 HA 0.02 0.33 0.72 -0.75 4.62 4.94 3h1iA1 PHE 236 HB2 0.10 -0.03 0.14 -0.04 3.15 3.33 3h1iA1 PHE 236 HB3 0.04 -0.05 0.13 -0.04 3.06 3.14 3h1iA1 PHE 236 HD2 -0.31 0.02 -0.01 -0.04 7.28 6.94 3h1iA1 PHE 236 HE2 -0.19 0.05 0.01 -0.04 7.38 7.21 3h1iA1 PHE 236 HZ -0.06 0.08 -0.08 -0.04 7.32 7.21 3h1iA1 THR 237 H -0.90 0.53 0.14 -0.55 8.28 7.51 3h1iA1 THR 237 HA -0.23 0.07 0.83 -0.75 4.39 4.30 3h1iA1 THR 237 HB -0.20 0.14 0.02 -0.04 4.32 4.23 3h1iA1 THR 237 HG23 -0.15 -0.03 -0.18 -0.04 1.22 0.82 3h1iA1 GLY 238 H -0.29 0.10 0.02 -0.55 8.43 7.71 3h1iA1 GLY 238 HA2 -0.29 0.00 0.10 -0.51 4.01 3.32 3h1iA1 GLY 238 HA3 -0.05 -0.01 0.14 -0.51 4.01 3.57 3h1iA1 SER 239 H -0.08 0.25 0.42 -0.55 8.46 8.51 3h1iA1 SER 239 HA -0.45 -0.04 0.42 -0.75 4.49 3.66 3h1iA1 SER 239 HB2 -0.19 -0.20 0.23 -0.04 3.95 3.75 3h1iA1 SER 239 HB3 -0.21 0.18 -0.17 -0.04 3.93 3.69 3h1iA1 GLU 240 H -0.11 0.17 0.24 -0.55 8.60 8.35 3h1iA1 GLU 240 HA 0.02 0.35 1.12 -0.75 4.29 5.03 3h1iA1 GLU 240 HB2 0.05 -0.04 0.02 -0.04 2.09 2.08 3h1iA1 GLU 240 HB3 0.22 0.02 -0.12 -0.04 1.99 2.07 3h1iA1 GLU 240 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 3h1iA1 GLU 240 HG3 -0.00 0.02 -0.12 -0.04 2.34 2.19 3h1iA1 ILE 241 H -0.02 0.44 0.20 -0.55 8.25 8.32 3h1iA1 ILE 241 HA -0.09 0.06 0.60 -0.75 4.18 4.01 3h1iA1 ILE 241 HB -0.09 0.12 -0.07 -0.04 1.89 1.80 3h1iA1 ILE 241 HG12 -0.31 -0.04 -0.22 -0.04 1.49 0.87 3h1iA1 ILE 241 HG13 -0.19 0.01 0.05 -0.04 1.21 1.04 3h1iA1 ILE 241 HG23 -0.07 0.04 0.05 -0.04 0.93 0.90 3h1iA1 ILE 241 HD13 -0.50 -0.00 -0.06 -0.04 0.88 0.28 3h1iA1 ARG 242 H -0.08 0.20 0.09 -0.55 8.46 8.12 3h1iA1 ARG 242 HA -0.04 0.25 1.10 -0.75 4.34 4.90 3h1iA1 ARG 242 HB2 -0.02 -0.02 0.13 -0.04 1.90 1.95 3h1iA1 ARG 242 HB3 -0.01 0.02 -0.07 -0.04 1.80 1.70 3h1iA1 ARG 242 HG2 -0.00 0.03 -0.32 -0.04 1.67 1.34 3h1iA1 ARG 242 HG3 -0.01 -0.02 -0.11 -0.04 1.67 1.49 3h1iA1 ARG 242 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 3h1iA1 ARG 242 HD3 0.01 0.06 -0.10 -0.04 3.22 3.16 3h1iA1 ALA 243 H -0.03 0.89 0.31 -0.55 8.40 9.03 3h1iA1 ALA 243 HA -0.04 0.09 0.79 -0.75 4.34 4.42 3h1iA1 ALA 243 HB3 0.04 0.00 0.16 -0.04 1.41 1.57 3h1iA1 ARG 244 H 0.00 0.20 0.15 -0.55 8.46 8.27 3h1iA1 ARG 244 HA 0.03 0.34 1.13 -0.75 4.34 5.09 3h1iA1 ARG 244 HB2 0.01 0.01 -0.10 -0.04 1.90 1.79 3h1iA1 ARG 244 HB3 0.01 0.02 0.08 -0.04 1.80 1.86 3h1iA1 ARG 244 HG2 0.02 -0.10 -0.17 -0.04 1.67 1.38 3h1iA1 ARG 244 HG3 0.02 0.01 0.12 -0.04 1.67 1.78 3h1iA1 ARG 244 HD2 0.01 0.02 -0.07 -0.04 3.22 3.14 3h1iA1 ARG 244 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 3h1iA1 ASP 245 H 0.03 0.61 -0.09 -0.55 8.40 8.40 3h1iA1 ASP 245 HA 0.02 0.09 0.49 -0.75 4.63 4.49 3h1iA1 ASP 245 HB2 0.03 0.16 -0.14 -0.04 2.71 2.72 3h1iA1 ASP 245 HB3 0.04 -0.03 0.08 -0.04 2.70 2.75 3h1iA1 ASP 246 H 0.02 0.20 0.06 -0.55 8.40 8.14 3h1iA1 ASP 246 HA 0.03 0.02 0.45 -0.75 4.63 4.38 3h1iA1 ASP 246 HB2 0.02 0.00 0.12 -0.04 2.71 2.81 3h1iA1 ASP 246 HB3 0.02 0.09 0.06 -0.04 2.70 2.83 3h1iA1 ALA 247 H 0.02 -0.02 -0.49 -0.55 8.40 7.36 3h1iA1 ALA 247 HA 0.02 0.15 0.42 -0.75 4.34 4.18 3h1iA1 ALA 247 HB3 0.02 -0.00 0.07 -0.04 1.41 1.45 3h1iA1 LEU 248 H 0.03 0.29 -0.61 -0.55 8.37 7.53 3h1iA1 LEU 248 HA 0.03 0.17 0.89 -0.75 4.35 4.69 3h1iA1 LEU 248 HB2 0.05 -0.00 0.10 -0.04 1.64 1.75 3h1iA1 LEU 248 HB3 0.05 -0.00 0.08 -0.04 1.64 1.73 3h1iA1 LEU 248 HG 0.03 -0.07 -0.09 -0.04 1.64 1.47 3h1iA1 LEU 248 HD13 0.03 -0.03 0.00 -0.04 0.93 0.90 3h1iA1 LEU 248 HD23 0.02 0.04 -0.06 -0.04 0.89 0.85 3h1iA1 PRO 249 HA 0.04 0.05 0.42 -0.51 4.44 4.44 3h1iA1 PRO 249 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 3h1iA1 PRO 249 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 3h1iA1 PRO 249 HG2 0.06 -0.14 0.16 -0.04 2.03 2.07 3h1iA1 PRO 249 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 3h1iA1 PRO 249 HD2 0.04 0.09 0.24 -0.04 3.68 4.02 3h1iA1 PRO 249 HD3 0.03 0.17 0.26 -0.04 3.65 4.07 3h1iA1 VAL 250 H 0.08 0.16 0.01 -0.55 8.24 7.94 3h1iA1 VAL 250 HA 0.09 0.21 0.99 -0.75 4.13 4.66 3h1iA1 VAL 250 HB 0.08 0.14 -0.02 -0.04 2.12 2.27 3h1iA1 VAL 250 HG13 0.08 -0.03 -0.28 -0.04 0.97 0.70 3h1iA1 VAL 250 HG23 0.04 -0.03 -0.16 -0.04 0.95 0.75 3h1iA1 ALA 251 H 0.07 0.47 0.29 -0.55 8.40 8.68 3h1iA1 ALA 251 HA 0.13 0.24 1.02 -0.75 4.34 4.97 3h1iA1 ALA 251 HB3 0.06 -0.01 -0.12 -0.04 1.41 1.30 3h1iA1 HIS 252 H 0.18 0.79 0.43 -0.55 8.41 9.26 3h1iA1 HIS 252 HA -0.14 0.21 1.07 -0.75 4.63 5.01 3h1iA1 HIS 252 HB2 0.05 -0.01 0.06 -0.04 3.26 3.32 3h1iA1 HIS 252 HB3 0.11 0.03 -0.11 -0.04 3.20 3.18 3h1iA1 HIS 252 HD2 0.04 0.13 -0.35 -0.04 6.97 6.74 3h1iA1 HIS 252 HE1 0.13 -0.04 -0.09 -0.04 7.75 7.71 3h1iA1 VAL 253 H -0.57 0.58 0.37 -0.55 8.24 8.08 3h1iA1 VAL 253 HA -0.17 0.43 1.23 -0.75 4.13 4.86 3h1iA1 VAL 253 HB -1.54 -0.06 0.11 -0.04 2.12 0.60 3h1iA1 VAL 253 HG13 -0.12 0.01 -0.12 -0.04 0.97 0.69 3h1iA1 VAL 253 HG23 -0.14 -0.02 -0.25 -0.04 0.95 0.50 3h1iA1 ALA 254 H -0.13 0.61 0.41 -0.55 8.40 8.75 3h1iA1 ALA 254 HA -0.12 0.32 1.21 -0.75 4.34 4.99 3h1iA1 ALA 254 HB3 -0.26 -0.02 -0.04 -0.04 1.41 1.06 3h1iA1 LEU 255 H -0.30 0.65 0.43 -0.55 8.37 8.60 3h1iA1 LEU 255 HA -0.09 0.48 1.16 -0.75 4.35 5.15 3h1iA1 LEU 255 HB2 -0.36 -0.10 -0.08 -0.04 1.64 1.06 3h1iA1 LEU 255 HB3 -1.08 -0.05 0.07 -0.04 1.64 0.53 3h1iA1 LEU 255 HG 0.05 0.04 -0.03 -0.04 1.64 1.66 3h1iA1 LEU 255 HD13 -0.05 0.09 -0.12 -0.04 0.93 0.81 3h1iA1 LEU 255 HD23 -0.10 -0.01 -0.10 -0.04 0.89 0.64 3h1iA1 ALA 256 H 0.10 0.49 0.39 -0.55 8.40 8.83 3h1iA1 ALA 256 HA 0.26 0.17 0.78 -0.75 4.34 4.80 3h1iA1 ALA 256 HB3 0.08 -0.01 -0.32 -0.04 1.41 1.12 3h1iA1 VAL 257 H 0.04 0.85 0.37 -0.55 8.24 8.95 3h1iA1 VAL 257 HA 0.08 0.11 0.88 -0.75 4.13 4.45 3h1iA1 VAL 257 HB -0.12 0.17 0.13 -0.04 2.12 2.26 3h1iA1 VAL 257 HG13 -0.11 -0.01 -0.05 -0.04 0.97 0.76 3h1iA1 VAL 257 HG23 -0.20 -0.02 -0.02 -0.04 0.95 0.67 3h1iA1 GLU 258 H -0.53 0.15 0.16 -0.55 8.60 7.83 3h1iA1 GLU 258 HA -0.81 0.10 0.45 -0.75 4.29 3.28 3h1iA1 GLU 258 HB2 -1.18 -0.04 0.16 -0.04 2.09 1.00 3h1iA1 GLU 258 HB3 -0.26 0.02 0.11 -0.04 1.99 1.82 3h1iA1 GLU 258 HG2 -0.09 0.23 -0.06 -0.04 2.34 2.38 3h1iA1 GLU 258 HG3 -0.20 -0.05 0.14 -0.04 2.34 2.19 3h1iA1 GLY 259 H -0.10 0.52 0.05 -0.55 8.43 8.36 3h1iA1 GLY 259 HA2 -0.17 0.19 0.56 -0.51 4.01 4.08 3h1iA1 GLY 259 HA3 -0.08 -0.18 0.10 -0.51 4.01 3.34 3h1iA1 PRO 260 HA 0.07 0.15 0.46 -0.51 4.44 4.61 3h1iA1 PRO 260 HB2 0.02 0.04 -0.01 -0.04 2.28 2.28 3h1iA1 PRO 260 HB3 0.07 0.02 0.05 -0.04 2.02 2.12 3h1iA1 PRO 260 HG2 -0.15 -0.02 0.02 -0.04 2.03 1.83 3h1iA1 PRO 260 HG3 -0.32 -0.06 -0.03 -0.04 2.03 1.58 3h1iA1 PRO 260 HD2 -0.28 0.02 0.10 -0.04 3.68 3.48 3h1iA1 PRO 260 HD3 -0.67 0.19 0.10 -0.04 3.65 3.24 3h1iA1 GLY 261 H -0.12 -0.07 -0.17 -0.55 8.43 7.52 3h1iA1 GLY 261 HA2 -0.12 0.11 0.41 -0.51 4.01 3.91 3h1iA1 GLY 261 HA3 0.03 0.25 0.64 -0.51 4.01 4.41 3h1iA1 TRP 262 H -0.43 0.26 0.06 -0.55 7.97 7.30 3h1iA1 TRP 262 HA -0.07 -0.07 0.24 -0.75 4.62 3.97 3h1iA1 TRP 262 HB2 -0.20 0.07 0.01 -0.04 3.23 3.06 3h1iA1 TRP 262 HB3 -0.82 0.02 -0.15 -0.04 3.23 2.24 3h1iA1 TRP 262 HD1 -0.04 0.02 -0.73 -0.04 7.22 6.43 3h1iA1 TRP 262 HE1 -0.04 -0.03 -0.24 -0.04 10.20 9.84 3h1iA1 TRP 262 HE3 -0.58 0.03 -0.05 -0.04 7.59 6.95 3h1iA1 TRP 262 HZ2 -0.07 0.02 -0.07 -0.04 7.44 7.28 3h1iA1 TRP 262 HZ3 0.25 -0.01 -0.06 -0.04 7.13 7.27 3h1iA1 TRP 262 HH2 0.05 -0.03 -0.05 -0.04 7.19 7.13 3h1iA1 ALA 263 H 0.21 0.15 -0.19 -0.55 8.40 8.02 3h1iA1 ALA 263 HA 0.22 0.01 0.34 -0.75 4.34 4.15 3h1iA1 ALA 263 HB3 0.12 -0.01 0.09 -0.04 1.41 1.57 3h1iA1 ASP 264 H 0.11 0.21 -0.08 -0.55 8.40 8.10 3h1iA1 ASP 264 HA 0.11 0.03 0.38 -0.75 4.63 4.39 3h1iA1 ASP 264 HB2 0.07 0.21 0.04 -0.04 2.71 2.99 3h1iA1 ASP 264 HB3 0.05 -0.26 0.02 -0.04 2.70 2.47 3h1iA1 PRO 265 HA 0.18 0.14 0.50 -0.51 4.44 4.75 3h1iA1 PRO 265 HB2 0.09 -0.02 -0.00 -0.04 2.28 2.30 3h1iA1 PRO 265 HB3 0.10 0.02 0.15 -0.04 2.02 2.25 3h1iA1 PRO 265 HG2 0.07 0.01 0.07 -0.04 2.03 2.15 3h1iA1 PRO 265 HG3 0.10 0.15 0.09 -0.04 2.03 2.33 3h1iA1 PRO 265 HD2 0.09 0.05 0.18 -0.04 3.68 3.96 3h1iA1 PRO 265 HD3 0.10 0.16 0.19 -0.04 3.65 4.06 3h1iA1 ASP 266 H 0.08 0.08 -0.55 -0.55 8.40 7.47 3h1iA1 ASP 266 HA 0.05 0.06 0.51 -0.75 4.63 4.49 3h1iA1 ASP 266 HB2 0.01 0.04 0.00 -0.04 2.71 2.73 3h1iA1 ASP 266 HB3 -0.02 0.00 -0.06 -0.04 2.70 2.58 3h1iA1 ASN 267 H 0.04 0.41 -0.23 -0.55 8.53 8.20 3h1iA1 ASN 267 HA -0.11 -0.04 0.21 -0.75 4.76 4.07 3h1iA1 ASN 267 HB2 0.18 0.24 0.02 -0.04 2.88 3.29 3h1iA1 ASN 267 HB3 0.15 -0.04 -0.09 -0.04 2.79 2.77 3h1iA1 ASN 267 HD21 -0.05 -0.06 -0.44 -0.04 7.03 6.44 3h1iA1 ASN 267 HD22 0.13 0.60 -0.06 -0.04 7.74 8.36 3h1iA1 VAL 268 H 0.11 0.20 -0.77 -0.55 8.24 7.23 3h1iA1 VAL 268 HA 0.00 0.01 0.26 -0.75 4.13 3.65 3h1iA1 VAL 268 HB 0.07 -0.09 0.17 -0.04 2.12 2.23 3h1iA1 VAL 268 HG13 0.04 0.01 -0.18 -0.04 0.97 0.80 3h1iA1 VAL 268 HG23 0.18 0.01 0.01 -0.04 0.95 1.11 3h1iA1 VAL 269 H 0.04 0.21 0.04 -0.55 8.24 7.98 3h1iA1 VAL 269 HA 0.04 -0.04 0.33 -0.75 4.13 3.70 3h1iA1 VAL 269 HB -0.01 0.05 0.09 -0.04 2.12 2.21 3h1iA1 VAL 269 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 3h1iA1 VAL 269 HG23 0.04 0.01 0.12 -0.04 0.95 1.08 3h1iA1 LEU 270 H -0.06 0.43 -0.31 -0.55 8.37 7.88 3h1iA1 LEU 270 HA -0.04 -0.04 0.31 -0.75 4.35 3.83 3h1iA1 LEU 270 HB2 -0.17 0.18 0.04 -0.04 1.64 1.66 3h1iA1 LEU 270 HB3 0.07 -0.05 -0.04 -0.04 1.64 1.58 3h1iA1 LEU 270 HG -0.28 0.03 -0.27 -0.04 1.64 1.08 3h1iA1 LEU 270 HD13 -0.60 0.00 -0.08 -0.04 0.93 0.21 3h1iA1 LEU 270 HD23 -0.53 -0.00 -0.13 -0.04 0.89 0.19 3h1iA1 HIS 271 H 0.03 0.79 -0.08 -0.55 8.41 8.60 3h1iA1 HIS 271 HA 0.06 -0.08 0.33 -0.75 4.63 4.18 3h1iA1 HIS 271 HB2 -0.07 0.22 0.15 -0.04 3.26 3.52 3h1iA1 HIS 271 HB3 -0.05 -0.09 -0.07 -0.04 3.20 2.95 3h1iA1 HIS 271 HD2 -0.01 -0.05 -0.06 -0.04 6.97 6.81 3h1iA1 HIS 271 HE1 -0.08 -0.00 -0.06 -0.04 7.75 7.57 3h1iA1 VAL 272 H 0.09 0.51 -0.20 -0.55 8.24 8.09 3h1iA1 VAL 272 HA 0.08 -0.02 0.30 -0.75 4.13 3.75 3h1iA1 VAL 272 HB 0.06 0.17 0.17 -0.04 2.12 2.48 3h1iA1 VAL 272 HG13 0.06 -0.04 -0.16 -0.04 0.97 0.79 3h1iA1 VAL 272 HG23 0.04 0.02 -0.08 -0.04 0.95 0.90 3h1iA1 ALA 273 H 0.09 0.68 -0.05 -0.55 8.40 8.57 3h1iA1 ALA 273 HA 0.10 -0.05 0.40 -0.75 4.34 4.03 3h1iA1 ALA 273 HB3 0.15 0.05 0.12 -0.04 1.41 1.69 3h1iA1 ASN 274 H 0.19 0.78 0.03 -0.55 8.53 8.98 3h1iA1 ASN 274 HA 0.16 -0.06 0.28 -0.75 4.76 4.38 3h1iA1 ASN 274 HB2 0.09 0.13 0.06 -0.04 2.88 3.12 3h1iA1 ASN 274 HB3 0.11 -0.04 -0.08 -0.04 2.79 2.74 3h1iA1 ASN 274 HD21 -0.64 0.06 -0.42 -0.04 7.03 5.99 3h1iA1 ASN 274 HD22 -0.17 -0.02 -0.23 -0.04 7.74 7.29 3h1iA1 ALA 275 H 0.14 0.38 -1.14 -0.55 8.40 7.23 3h1iA1 ALA 275 HA 0.18 0.02 0.67 -0.75 4.34 4.46 3h1iA1 ALA 275 HB3 0.18 0.05 0.14 -0.04 1.41 1.74 3h1iA1 ILE 276 H 0.10 0.86 0.24 -0.55 8.25 8.90 3h1iA1 ILE 276 HA 0.04 0.02 0.52 -0.75 4.18 4.00 3h1iA1 ILE 276 HB 0.09 0.08 0.17 -0.04 1.89 2.19 3h1iA1 ILE 276 HG12 0.05 0.00 -0.04 -0.04 1.49 1.46 3h1iA1 ILE 276 HG13 0.08 0.28 0.17 -0.04 1.21 1.70 3h1iA1 ILE 276 HG23 0.04 -0.04 -0.08 -0.04 0.93 0.81 3h1iA1 ILE 276 HD13 0.06 -0.05 -0.07 -0.04 0.88 0.78 3h1iA1 ILE 277 H 0.11 0.31 -0.12 -0.55 8.25 8.00 3h1iA1 ILE 277 HA 0.05 -0.07 0.50 -0.75 4.18 3.90 3h1iA1 ILE 277 HB 0.13 0.09 -0.05 -0.04 1.89 2.02 3h1iA1 ILE 277 HG12 0.00 -0.08 -0.08 -0.04 1.49 1.28 3h1iA1 ILE 277 HG13 0.11 -0.01 -0.11 -0.04 1.21 1.16 3h1iA1 ILE 277 HG23 -0.07 -0.00 -0.12 -0.04 0.93 0.70 3h1iA1 ILE 277 HD13 0.20 0.02 -0.17 -0.04 0.88 0.89 3h1iA1 GLY 278 H 0.10 0.09 -0.62 -0.55 8.43 7.46 3h1iA1 GLY 278 HA2 0.10 0.14 0.33 -0.51 4.01 4.06 3h1iA1 GLY 278 HA3 0.03 -0.05 0.26 -0.51 4.01 3.74 3h1iA1 ARG 279 H -0.04 0.24 0.25 -0.55 8.46 8.36 3h1iA1 ARG 279 HA -0.55 0.14 0.68 -0.75 4.34 3.86 3h1iA1 ARG 279 HB2 -0.11 0.16 0.30 -0.04 1.90 2.20 3h1iA1 ARG 279 HB3 0.05 -0.04 0.04 -0.04 1.80 1.81 3h1iA1 ARG 279 HG2 0.09 -0.08 0.06 -0.04 1.67 1.70 3h1iA1 ARG 279 HG3 0.13 -0.02 -0.07 -0.04 1.67 1.67 3h1iA1 ARG 279 HD2 0.10 0.03 0.01 -0.04 3.22 3.31 3h1iA1 ARG 279 HD3 0.13 0.02 -0.04 -0.04 3.22 3.30 3h1iA1 TYR 280 H -1.21 0.51 0.36 -0.55 8.29 7.40 3h1iA1 TYR 280 HA -1.42 0.15 0.86 -0.75 4.56 3.40 3h1iA1 TYR 280 HB2 -0.60 0.01 -0.09 -0.04 3.06 2.34 3h1iA1 TYR 280 HB3 -0.99 -0.02 -0.07 -0.04 2.98 1.87 3h1iA1 TYR 280 HD2 -0.34 -0.04 -0.18 -0.04 7.15 6.55 3h1iA1 TYR 280 HE2 -0.09 0.11 -0.17 -0.04 6.85 6.66 3h1iA1 ASP 281 H -2.45 0.20 0.09 -0.55 8.40 5.70 3h1iA1 ASP 281 HA -0.59 0.21 0.63 -0.75 4.63 4.12 3h1iA1 ASP 281 HB2 -0.13 0.10 0.25 -0.04 2.71 2.89 3h1iA1 ASP 281 HB3 -0.02 -0.06 -0.35 -0.04 2.70 2.24 3h1iA1 ARG 282 H -0.26 0.54 0.20 -0.55 8.46 8.38 3h1iA1 ARG 282 HA -0.02 0.05 0.39 -0.75 4.34 4.01 3h1iA1 ARG 282 HB2 0.01 -0.07 0.12 -0.04 1.90 1.92 3h1iA1 ARG 282 HB3 0.05 0.02 0.03 -0.04 1.80 1.86 3h1iA1 ARG 282 HG2 0.08 0.23 0.33 -0.04 1.67 2.27 3h1iA1 ARG 282 HG3 0.20 -0.04 0.13 -0.04 1.67 1.92 3h1iA1 ARG 282 HD2 0.09 -0.01 0.13 -0.04 3.22 3.39 3h1iA1 ARG 282 HD3 0.08 0.10 0.11 -0.04 3.22 3.47 3h1iA1 THR 283 H 0.02 0.01 -0.20 -0.55 8.28 7.57 3h1iA1 THR 283 HA 0.04 0.12 0.49 -0.75 4.39 4.29 3h1iA1 THR 283 HB -0.01 -0.01 0.07 -0.04 4.32 4.33 3h1iA1 THR 283 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 3h1iA1 PHE 284 H 0.49 0.54 0.07 -0.55 8.34 8.88 3h1iA1 PHE 284 HA -0.03 -0.03 0.45 -0.75 4.62 4.26 3h1iA1 PHE 284 HB2 0.01 0.03 0.09 -0.04 3.15 3.24 3h1iA1 PHE 284 HB3 0.04 -0.15 0.06 -0.04 3.06 2.97 3h1iA1 PHE 284 HD2 -0.12 0.11 0.17 -0.04 7.28 7.40 3h1iA1 PHE 284 HE2 -0.11 0.03 -0.01 -0.04 7.38 7.25 3h1iA1 PHE 284 HZ -0.10 0.03 -0.13 -0.04 7.32 7.09 3h1iA1 GLY 285 H 0.04 0.07 0.25 -0.55 8.43 8.25 3h1iA1 GLY 285 HA2 0.07 0.22 0.58 -0.51 4.01 4.37 3h1iA1 GLY 285 HA3 0.05 0.01 0.35 -0.51 4.01 3.91 3h1iA1 GLY 286 H 0.15 -0.01 -0.07 -0.55 8.43 7.95 3h1iA1 GLY 286 HA2 0.10 0.07 0.31 -0.51 4.01 3.98 3h1iA1 GLY 286 HA3 0.14 -0.02 0.28 -0.51 4.01 3.89 3h1iA1 GLY 287 H 0.17 0.06 -0.33 -0.55 8.43 7.79 3h1iA1 GLY 287 HA2 0.07 0.10 0.20 -0.51 4.01 3.87 3h1iA1 GLY 287 HA3 0.02 0.13 0.31 -0.51 4.01 3.96 3h1iA1 LYS 288 H -0.12 0.19 0.14 -0.55 8.42 8.08 3h1iA1 LYS 288 HA -0.17 0.03 0.30 -0.75 4.32 3.73 3h1iA1 LYS 288 HB2 -0.24 0.01 0.11 -0.04 1.87 1.72 3h1iA1 LYS 288 HB3 -0.19 0.01 0.12 -0.04 1.79 1.69 3h1iA1 LYS 288 HG2 -0.31 -0.01 0.05 -0.04 1.46 1.15 3h1iA1 LYS 288 HG3 -0.94 0.07 -0.26 -0.04 1.46 0.30 3h1iA1 LYS 288 HD2 -0.29 -0.00 -0.03 -0.04 1.69 1.32 3h1iA1 LYS 288 HD3 -0.19 0.00 0.00 -0.04 1.68 1.46 3h1iA1 LYS 288 HE2 -0.15 0.01 -0.01 -0.04 2.99 2.79 3h1iA1 LYS 288 HE3 -0.55 0.01 -0.05 -0.04 2.99 2.36 3h1iA1 HIS 289 H -0.03 0.18 -1.06 -0.55 8.41 6.95 3h1iA1 HIS 289 HA -0.03 0.19 0.91 -0.75 4.63 4.95 3h1iA1 HIS 289 HB2 0.00 0.18 0.02 -0.04 3.26 3.43 3h1iA1 HIS 289 HB3 -0.00 -0.07 -0.01 -0.04 3.20 3.07 3h1iA1 HIS 289 HD2 -0.00 0.05 -0.01 -0.04 6.97 6.96 3h1iA1 HIS 289 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 3h1iA1 LEU 290 H 0.05 0.52 -0.13 -0.55 8.37 8.27 3h1iA1 LEU 290 HA 0.06 -0.06 0.28 -0.75 4.35 3.88 3h1iA1 LEU 290 HB2 -0.02 0.07 -0.14 -0.04 1.64 1.50 3h1iA1 LEU 290 HB3 0.02 -0.16 0.02 -0.04 1.64 1.47 3h1iA1 LEU 290 HG 0.09 0.03 -0.07 -0.04 1.64 1.64 3h1iA1 LEU 290 HD13 0.08 -0.00 -0.07 -0.04 0.93 0.90 3h1iA1 LEU 290 HD23 0.16 -0.02 0.06 -0.04 0.89 1.05 3h1iA1 SER 291 H 0.02 0.05 0.14 -0.55 8.46 8.13 3h1iA1 SER 291 HA 0.00 0.26 0.68 -0.75 4.49 4.68 3h1iA1 SER 291 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 3h1iA1 SER 291 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 3h1iA1 SER 292 H 0.00 -0.01 -0.16 -0.55 8.46 7.74 3h1iA1 SER 292 HA 0.01 0.30 0.65 -0.75 4.49 4.69 3h1iA1 SER 292 HB2 0.02 0.12 -0.13 -0.04 3.95 3.92 3h1iA1 SER 292 HB3 0.03 -0.09 0.03 -0.04 3.93 3.85 3h1iA1 ARG 293 H -0.02 0.30 0.17 -0.55 8.46 8.36 3h1iA1 ARG 293 HA -0.05 0.10 0.26 -0.75 4.34 3.89 3h1iA1 ARG 293 HB2 -0.07 -0.11 0.13 -0.04 1.90 1.81 3h1iA1 ARG 293 HB3 -0.08 0.03 -0.00 -0.04 1.80 1.71 3h1iA1 ARG 293 HG2 -0.03 0.04 0.07 -0.04 1.67 1.71 3h1iA1 ARG 293 HG3 -0.02 0.05 0.13 -0.04 1.67 1.79 3h1iA1 ARG 293 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 3h1iA1 ARG 293 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.14 3h1iA1 LEU 294 H -0.10 0.15 -0.15 -0.55 8.37 7.72 3h1iA1 LEU 294 HA -0.23 0.02 0.20 -0.75 4.35 3.59 3h1iA1 LEU 294 HB2 -0.38 0.02 0.01 -0.04 1.64 1.25 3h1iA1 LEU 294 HB3 -0.28 0.11 -0.07 -0.04 1.64 1.36 3h1iA1 LEU 294 HG -0.94 -0.04 -0.33 -0.04 1.64 0.29 3h1iA1 LEU 294 HD13 -0.55 0.00 -0.16 -0.04 0.93 0.19 3h1iA1 LEU 294 HD23 -1.69 0.02 -0.15 -0.04 0.89 -0.97 3h1iA1 ALA 295 H 0.07 0.17 -0.54 -0.55 8.40 7.55 3h1iA1 ALA 295 HA 0.08 -0.03 0.25 -0.75 4.34 3.89 3h1iA1 ALA 295 HB3 -0.05 0.03 -0.06 -0.04 1.41 1.29 3h1iA1 ALA 296 H -0.10 0.66 -0.20 -0.55 8.40 8.22 3h1iA1 ALA 296 HA -0.17 0.00 0.20 -0.75 4.34 3.61 3h1iA1 ALA 296 HB3 -0.10 0.06 -0.00 -0.04 1.41 1.32 3h1iA1 LEU 297 H -0.15 0.41 -0.07 -0.55 8.37 8.02 3h1iA1 LEU 297 HA -0.27 -0.00 0.31 -0.75 4.35 3.63 3h1iA1 LEU 297 HB2 -0.13 0.06 -0.06 -0.04 1.64 1.46 3h1iA1 LEU 297 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.57 3h1iA1 LEU 297 HG -0.12 0.15 -0.10 -0.04 1.64 1.53 3h1iA1 LEU 297 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.72 3h1iA1 LEU 297 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.71 3h1iA1 ALA 298 H -0.20 0.62 -0.43 -0.55 8.40 7.84 3h1iA1 ALA 298 HA -0.16 -0.14 0.26 -0.75 4.34 3.56 3h1iA1 ALA 298 HB3 -0.22 0.08 0.04 -0.04 1.41 1.27 3h1iA1 VAL 299 H -0.36 0.59 -0.37 -0.55 8.24 7.54 3h1iA1 VAL 299 HA -0.22 0.02 0.50 -0.75 4.13 3.68 3h1iA1 VAL 299 HB -0.27 0.23 0.13 -0.04 2.12 2.18 3h1iA1 VAL 299 HG13 -0.13 -0.05 -0.18 -0.04 0.97 0.56 3h1iA1 VAL 299 HG23 -0.41 -0.03 -0.13 -0.04 0.95 0.34 3h1iA1 GLU 300 H -0.27 0.66 0.14 -0.55 8.60 8.59 3h1iA1 GLU 300 HA -0.22 -0.02 0.37 -0.75 4.29 3.66 3h1iA1 GLU 300 HB2 -0.31 -0.01 0.05 -0.04 2.09 1.79 3h1iA1 GLU 300 HB3 -0.63 -0.01 0.11 -0.04 1.99 1.42 3h1iA1 GLU 300 HG2 -0.98 0.02 -0.23 -0.04 2.34 1.10 3h1iA1 GLU 300 HG3 -0.26 -0.02 0.02 -0.04 2.34 2.03 3h1iA1 HIS 301 H -0.29 0.57 -0.26 -0.55 8.41 7.88 3h1iA1 HIS 301 HA -0.06 0.19 0.86 -0.75 4.63 4.87 3h1iA1 HIS 301 HB2 -0.09 -0.02 -0.07 -0.04 3.26 3.05 3h1iA1 HIS 301 HB3 -0.07 -0.02 0.09 -0.04 3.20 3.16 3h1iA1 HIS 301 HD2 -0.08 -0.03 -0.08 -0.04 6.97 6.74 3h1iA1 HIS 301 HE1 -0.05 -0.01 -0.07 -0.04 7.75 7.58 3h1iA1 LYS 302 H -0.08 0.59 -0.31 -0.55 8.42 8.07 3h1iA1 LYS 302 HA -0.05 0.06 0.36 -0.75 4.32 3.94 3h1iA1 LYS 302 HB2 -0.02 0.09 -0.18 -0.04 1.87 1.72 3h1iA1 LYS 302 HB3 -0.05 -0.09 0.18 -0.04 1.79 1.79 3h1iA1 LYS 302 HG2 -0.02 -0.07 -0.01 -0.04 1.46 1.31 3h1iA1 LYS 302 HG3 -0.03 -0.02 0.05 -0.04 1.46 1.42 3h1iA1 LYS 302 HD2 -0.05 0.35 0.01 -0.04 1.69 1.96 3h1iA1 LYS 302 HD3 -0.02 -0.05 -0.23 -0.04 1.68 1.34 3h1iA1 LYS 302 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 3h1iA1 LYS 302 HE3 -0.03 0.03 0.00 -0.04 2.99 2.95 3h1iA1 LEU 303 H -0.07 0.50 -0.09 -0.55 8.37 8.16 3h1iA1 LEU 303 HA -0.07 0.06 0.29 -0.75 4.35 3.88 3h1iA1 LEU 303 HB2 -0.11 -0.11 0.14 -0.04 1.64 1.52 3h1iA1 LEU 303 HB3 -0.17 -0.09 -0.10 -0.04 1.64 1.24 3h1iA1 LEU 303 HG -0.06 0.19 -0.27 -0.04 1.64 1.46 3h1iA1 LEU 303 HD13 -0.12 -0.02 -0.24 -0.04 0.93 0.51 3h1iA1 LEU 303 HD23 -0.00 0.02 -0.23 -0.04 0.89 0.64 3h1iA1 CYS 304 H -0.01 0.16 0.02 -0.55 8.50 8.11 3h1iA1 CYS 304 HA -0.02 0.18 1.05 -0.75 4.58 5.03 3h1iA1 CYS 304 HB2 0.15 0.08 0.10 -0.04 2.97 3.27 3h1iA1 CYS 304 HB3 -0.03 -0.02 -0.20 -0.04 2.97 2.68 3h1iA1 HIS 305 H 0.13 0.82 0.53 -0.55 8.41 9.34 3h1iA1 HIS 305 HA 0.04 0.08 0.61 -0.75 4.63 4.60 3h1iA1 HIS 305 HB2 -0.01 0.22 0.18 -0.04 3.26 3.62 3h1iA1 HIS 305 HB3 -0.00 -0.06 0.07 -0.04 3.20 3.16 3h1iA1 HIS 305 HD2 0.01 -0.03 0.08 -0.04 6.97 6.99 3h1iA1 HIS 305 HE1 0.02 0.03 -0.04 -0.04 7.75 7.71 3h1iA1 SER 306 H 0.15 0.24 0.12 -0.55 8.46 8.42 3h1iA1 SER 306 HA -0.10 0.12 0.36 -0.75 4.49 4.11 3h1iA1 SER 306 HB2 -0.02 0.12 0.22 -0.04 3.95 4.23 3h1iA1 SER 306 HB3 -0.02 0.12 0.08 -0.04 3.93 4.08 3h1iA1 PHE 307 H -0.19 0.68 0.42 -0.55 8.34 8.69 3h1iA1 PHE 307 HA 0.11 0.23 0.86 -0.75 4.62 5.06 3h1iA1 PHE 307 HB2 0.05 0.03 0.01 -0.04 3.15 3.19 3h1iA1 PHE 307 HB3 0.02 -0.04 -0.25 -0.04 3.06 2.75 3h1iA1 PHE 307 HD2 -0.02 0.03 -0.39 -0.04 7.28 6.86 3h1iA1 PHE 307 HE2 -0.11 0.20 -0.44 -0.04 7.38 7.00 3h1iA1 PHE 307 HZ -0.10 0.04 -0.28 -0.04 7.32 6.94 3h1iA1 GLN 308 H 0.44 0.46 0.33 -0.55 8.47 9.15 3h1iA1 GLN 308 HA 0.21 0.11 0.88 -0.75 4.36 4.81 3h1iA1 GLN 308 HB2 0.20 0.15 0.04 -0.04 2.15 2.50 3h1iA1 GLN 308 HB3 0.13 0.02 -0.01 -0.04 2.02 2.12 3h1iA1 GLN 308 HG2 0.36 0.03 -0.04 -0.04 2.40 2.72 3h1iA1 GLN 308 HG3 0.33 -0.08 0.08 -0.04 2.39 2.68 3h1iA1 GLN 308 HE21 0.03 -0.03 -0.08 -0.04 6.97 6.84 3h1iA1 GLN 308 HE22 0.31 -0.02 -0.10 -0.04 7.69 7.84 3h1iA1 THR 309 H 0.25 0.26 0.22 -0.55 8.28 8.46 3h1iA1 THR 309 HA 0.32 0.18 0.81 -0.75 4.39 4.94 3h1iA1 THR 309 HB 0.08 -0.06 0.12 -0.04 4.32 4.42 3h1iA1 THR 309 HG23 0.20 0.03 -0.01 -0.04 1.22 1.40 3h1iA1 PHE 310 H -0.11 0.45 0.23 -0.55 8.34 8.36 3h1iA1 PHE 310 HA 0.02 0.05 0.46 -0.75 4.62 4.39 3h1iA1 PHE 310 HB2 0.09 -0.06 0.00 -0.04 3.15 3.14 3h1iA1 PHE 310 HB3 0.14 0.16 -0.31 -0.04 3.06 3.01 3h1iA1 PHE 310 HD2 0.16 -0.03 -0.22 -0.04 7.28 7.15 3h1iA1 PHE 310 HE2 0.06 -0.02 -0.12 -0.04 7.38 7.26 3h1iA1 PHE 310 HZ -0.10 0.04 -0.21 -0.04 7.32 7.00 3h1iA1 ASN 311 H 0.01 0.19 -0.04 -0.55 8.53 8.14 3h1iA1 ASN 311 HA -0.33 0.22 0.77 -0.75 4.76 4.67 3h1iA1 ASN 311 HB2 -0.32 0.03 -0.11 -0.04 2.88 2.43 3h1iA1 ASN 311 HB3 -0.47 0.01 0.06 -0.04 2.79 2.35 3h1iA1 ASN 311 HD21 -0.25 -0.03 -0.05 -0.04 7.03 6.65 3h1iA1 ASN 311 HD22 -0.74 0.05 -0.03 -0.04 7.74 6.97 3h1iA1 THR 312 H 0.10 0.27 -0.16 -0.55 8.28 7.94 3h1iA1 THR 312 HA -0.02 0.03 0.40 -0.75 4.39 4.06 3h1iA1 THR 312 HB 0.27 0.00 0.08 -0.04 4.32 4.64 3h1iA1 THR 312 HG23 -0.02 0.01 -0.17 -0.04 1.22 1.00 3h1iA1 SER 313 H -0.44 0.14 0.22 -0.55 8.46 7.83 3h1iA1 SER 313 HA -0.36 0.12 0.89 -0.75 4.49 4.39 3h1iA1 SER 313 HB2 -1.99 0.01 0.07 -0.04 3.95 2.00 3h1iA1 SER 313 HB3 -1.65 -0.05 0.06 -0.04 3.93 2.25 3h1iA1 TYR 314 H -0.26 0.54 0.23 -0.55 8.29 8.26 3h1iA1 TYR 314 HA 0.36 0.20 0.64 -0.75 4.56 5.01 3h1iA1 TYR 314 HB2 -0.00 -0.05 -0.28 -0.04 3.06 2.69 3h1iA1 TYR 314 HB3 0.06 -0.09 0.05 -0.04 2.98 2.96 3h1iA1 TYR 314 HD2 0.12 -0.02 -0.24 -0.04 7.15 6.96 3h1iA1 TYR 314 HE2 0.25 -0.07 -0.15 -0.04 6.85 6.84 3h1iA1 SER 315 H 0.45 0.17 0.13 -0.55 8.46 8.66 3h1iA1 SER 315 HA 0.39 0.13 0.45 -0.75 4.49 4.70 3h1iA1 SER 315 HB2 0.12 0.09 0.06 -0.04 3.95 4.19 3h1iA1 SER 315 HB3 0.18 0.14 0.18 -0.04 3.93 4.39 3h1iA1 ASP 316 H 0.11 -0.06 -0.03 -0.55 8.40 7.86 3h1iA1 ASP 316 HA 0.08 0.25 0.89 -0.75 4.63 5.10 3h1iA1 ASP 316 HB2 0.03 0.04 0.08 -0.04 2.71 2.83 3h1iA1 ASP 316 HB3 0.04 0.03 0.05 -0.04 2.70 2.78 3h1iA1 THR 317 H 0.09 -0.19 -0.18 -0.55 8.28 7.46 3h1iA1 THR 317 HA 0.08 0.48 0.79 -0.75 4.39 4.98 3h1iA1 THR 317 HB 0.04 0.01 -0.07 -0.04 4.32 4.25 3h1iA1 THR 317 HG23 -0.19 -0.03 -0.13 -0.04 1.22 0.83 3h1iA1 GLY 318 H 0.26 0.30 0.18 -0.55 8.43 8.62 3h1iA1 GLY 318 HA2 0.23 0.10 0.34 -0.51 4.01 4.17 3h1iA1 GLY 318 HA3 0.01 -0.06 0.30 -0.51 4.01 3.75 3h1iA1 LEU 319 H 0.08 0.62 0.04 -0.55 8.37 8.56 3h1iA1 LEU 319 HA -0.02 0.28 0.84 -0.75 4.35 4.70 3h1iA1 LEU 319 HB2 0.33 -0.07 0.04 -0.04 1.64 1.90 3h1iA1 LEU 319 HB3 0.19 -0.01 0.00 -0.04 1.64 1.78 3h1iA1 LEU 319 HG 0.64 -0.07 -0.35 -0.04 1.64 1.83 3h1iA1 LEU 319 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.68 3h1iA1 LEU 319 HD23 -0.16 0.09 -0.02 -0.04 0.89 0.75 3h1iA1 PHE 320 H -0.02 0.41 -0.03 -0.55 8.34 8.15 3h1iA1 PHE 320 HA -0.37 0.11 0.77 -0.75 4.62 4.37 3h1iA1 PHE 320 HB2 -0.28 -0.08 0.02 -0.04 3.15 2.77 3h1iA1 PHE 320 HB3 -0.26 0.09 0.06 -0.04 3.06 2.91 3h1iA1 PHE 320 HD2 -0.29 -0.04 -0.18 -0.04 7.28 6.73 3h1iA1 PHE 320 HE2 -0.13 -0.02 -0.08 -0.04 7.38 7.10 3h1iA1 PHE 320 HZ 0.02 -0.07 -0.03 -0.04 7.32 7.20 3h1iA1 GLY 321 H -1.14 0.56 0.41 -0.55 8.43 7.72 3h1iA1 GLY 321 HA2 0.65 0.02 0.55 -0.51 4.01 4.72 3h1iA1 GLY 321 HA3 -0.12 0.23 0.70 -0.51 4.01 4.31 3h1iA1 PHE 322 H 0.08 0.67 0.44 -0.55 8.34 8.99 3h1iA1 PHE 322 HA 0.54 0.18 0.66 -0.75 4.62 5.25 3h1iA1 PHE 322 HB2 0.07 -0.03 0.04 -0.04 3.15 3.18 3h1iA1 PHE 322 HB3 -0.06 0.12 -0.01 -0.04 3.06 3.06 3h1iA1 PHE 322 HD2 -0.64 0.02 -0.38 -0.04 7.28 6.25 3h1iA1 PHE 322 HE2 -0.85 0.01 -0.15 -0.04 7.38 6.35 3h1iA1 PHE 322 HZ -0.36 0.02 -0.06 -0.04 7.32 6.88 3h1iA1 HIS 323 H 0.49 0.61 0.37 -0.55 8.41 9.34 3h1iA1 HIS 323 HA 0.01 0.39 1.19 -0.75 4.63 5.47 3h1iA1 HIS 323 HB2 -0.35 0.00 -0.03 -0.04 3.26 2.85 3h1iA1 HIS 323 HB3 0.03 -0.01 0.10 -0.04 3.20 3.29 3h1iA1 HIS 323 HD2 -0.14 0.01 -0.25 -0.04 6.97 6.55 3h1iA1 HIS 323 HE1 0.18 -0.06 -0.18 -0.04 7.75 7.65 3h1iA1 PHE 324 H -0.67 0.57 0.41 -0.55 8.34 8.10 3h1iA1 PHE 324 HA -0.11 0.18 1.06 -0.75 4.62 5.00 3h1iA1 PHE 324 HB2 0.00 0.08 0.14 -0.04 3.15 3.33 3h1iA1 PHE 324 HB3 0.00 -0.07 -0.05 -0.04 3.06 2.91 3h1iA1 PHE 324 HD2 -0.03 -0.01 -0.29 -0.04 7.28 6.91 3h1iA1 PHE 324 HE2 0.08 -0.01 -0.08 -0.04 7.38 7.33 3h1iA1 PHE 324 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 3h1iA1 VAL 325 H 0.06 0.61 0.35 -0.55 8.24 8.71 3h1iA1 VAL 325 HA -0.29 0.33 1.21 -0.75 4.13 4.63 3h1iA1 VAL 325 HB -0.08 -0.10 0.14 -0.04 2.12 2.04 3h1iA1 VAL 325 HG13 -0.55 0.01 -0.14 -0.04 0.97 0.25 3h1iA1 VAL 325 HG23 -0.34 -0.00 -0.19 -0.04 0.95 0.38 3h1iA1 ALA 326 H 0.07 0.53 0.31 -0.55 8.40 8.76 3h1iA1 ALA 326 HA 0.13 0.05 0.92 -0.75 4.34 4.68 3h1iA1 ALA 326 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 3h1iA1 ASP 327 H -0.03 0.23 0.21 -0.55 8.40 8.27 3h1iA1 ASP 327 HA 0.09 0.21 0.62 -0.75 4.63 4.80 3h1iA1 ASP 327 HB2 -0.02 0.05 0.16 -0.04 2.71 2.85 3h1iA1 ASP 327 HB3 0.02 -0.03 0.10 -0.04 2.70 2.75 3h1iA1 PRO 328 HA 0.05 0.06 0.44 -0.51 4.44 4.47 3h1iA1 PRO 328 HB2 0.03 -0.03 0.12 -0.04 2.28 2.36 3h1iA1 PRO 328 HB3 0.04 0.11 0.28 -0.04 2.02 2.41 3h1iA1 PRO 328 HG2 0.03 -0.04 0.11 -0.04 2.03 2.08 3h1iA1 PRO 328 HG3 0.03 0.12 0.16 -0.04 2.03 2.30 3h1iA1 PRO 328 HD2 0.05 0.06 0.31 -0.04 3.68 4.06 3h1iA1 PRO 328 HD3 0.06 0.35 0.39 -0.04 3.65 4.42 3h1iA1 LEU 329 H 0.02 0.10 -0.47 -0.55 8.37 7.47 3h1iA1 LEU 329 HA 0.00 0.16 0.80 -0.75 4.35 4.56 3h1iA1 LEU 329 HB2 -0.00 0.03 0.07 -0.04 1.64 1.69 3h1iA1 LEU 329 HB3 -0.01 0.03 0.20 -0.04 1.64 1.83 3h1iA1 LEU 329 HG 0.01 -0.07 -0.11 -0.04 1.64 1.42 3h1iA1 LEU 329 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 3h1iA1 LEU 329 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 3h1iA1 SER 330 H 0.01 0.20 -0.07 -0.55 8.46 8.05 3h1iA1 SER 330 HA -0.04 0.16 0.81 -0.75 4.49 4.67 3h1iA1 SER 330 HB2 -0.05 -0.04 0.10 -0.04 3.95 3.92 3h1iA1 SER 330 HB3 -0.04 0.06 -0.10 -0.04 3.93 3.81 3h1iA1 ILE 331 H 0.03 0.10 -0.01 -0.55 8.25 7.82 3h1iA1 ILE 331 HA 0.14 0.04 0.20 -0.75 4.18 3.82 3h1iA1 ILE 331 HB 0.07 -0.06 -0.04 -0.04 1.89 1.82 3h1iA1 ILE 331 HG12 0.12 0.03 -0.09 -0.04 1.49 1.50 3h1iA1 ILE 331 HG13 0.06 0.10 0.01 -0.04 1.21 1.34 3h1iA1 ILE 331 HG23 0.22 0.01 -0.11 -0.04 0.93 1.01 3h1iA1 ILE 331 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.85 3h1iA1 ASP 332 H 0.01 0.06 -0.53 -0.55 8.40 7.39 3h1iA1 ASP 332 HA 0.03 0.03 0.26 -0.75 4.63 4.20 3h1iA1 ASP 332 HB2 -0.01 0.07 -0.12 -0.04 2.71 2.61 3h1iA1 ASP 332 HB3 -0.04 -0.09 0.04 -0.04 2.70 2.57 3h1iA1 ASP 333 H -0.06 0.10 -0.04 -0.55 8.40 7.86 3h1iA1 ASP 333 HA -0.03 -0.01 0.26 -0.75 4.63 4.10 3h1iA1 ASP 333 HB2 -0.07 0.08 0.07 -0.04 2.71 2.75 3h1iA1 ASP 333 HB3 -0.07 -0.01 -0.02 -0.04 2.70 2.56 3h1iA1 MET 334 H -0.13 0.52 -0.54 -0.55 8.47 7.79 3h1iA1 MET 334 HA -0.28 -0.07 0.23 -0.75 4.52 3.65 3h1iA1 MET 334 HB2 -0.30 0.01 -0.18 -0.04 2.15 1.64 3h1iA1 MET 334 HB3 -0.44 0.17 0.01 -0.04 2.03 1.73 3h1iA1 MET 334 HG2 -1.07 -0.04 -0.22 -0.04 2.63 1.25 3h1iA1 MET 334 HG3 -1.70 0.02 -0.31 -0.04 2.56 0.52 3h1iA1 MET 334 HE3 -0.80 -0.03 -0.18 -0.04 2.10 1.05 3h1iA1 MET 335 H -0.29 0.62 0.13 -0.55 8.47 8.38 3h1iA1 MET 335 HA -0.16 -0.08 0.34 -0.75 4.52 3.87 3h1iA1 MET 335 HB2 0.23 -0.03 0.09 -0.04 2.15 2.40 3h1iA1 MET 335 HB3 0.05 0.09 0.16 -0.04 2.03 2.28 3h1iA1 MET 335 HG2 0.10 -0.03 -0.10 -0.04 2.63 2.57 3h1iA1 MET 335 HG3 0.07 0.03 -0.33 -0.04 2.56 2.29 3h1iA1 MET 335 HE3 0.24 -0.01 -0.10 -0.04 2.10 2.19 3h1iA1 PHE 336 H 0.07 0.52 -0.34 -0.55 8.34 8.04 3h1iA1 PHE 336 HA -0.09 -0.01 0.24 -0.75 4.62 4.01 3h1iA1 PHE 336 HB2 -0.09 -0.09 -0.08 -0.04 3.15 2.86 3h1iA1 PHE 336 HB3 -0.12 0.32 0.09 -0.04 3.06 3.30 3h1iA1 PHE 336 HD2 -0.09 0.02 -0.07 -0.04 7.28 7.10 3h1iA1 PHE 336 HE2 -0.08 0.00 -0.07 -0.04 7.38 7.19 3h1iA1 PHE 336 HZ -0.07 -0.01 -0.07 -0.04 7.32 7.13 3h1iA1 CYS 337 H -0.11 0.64 0.03 -0.55 8.50 8.51 3h1iA1 CYS 337 HA -0.45 -0.02 0.38 -0.75 4.58 3.73 3h1iA1 CYS 337 HB2 -0.28 0.08 0.10 -0.04 2.97 2.83 3h1iA1 CYS 337 HB3 -0.24 -0.13 -0.02 -0.04 2.97 2.54 3h1iA1 ALA 338 H -0.44 0.67 -0.13 -0.55 8.40 7.95 3h1iA1 ALA 338 HA -0.65 -0.10 0.35 -0.75 4.34 3.18 3h1iA1 ALA 338 HB3 -1.03 0.02 0.06 -0.04 1.41 0.42 3h1iA1 GLN 339 H -0.23 0.62 0.06 -0.55 8.47 8.38 3h1iA1 GLN 339 HA 0.01 -0.06 0.28 -0.75 4.36 3.83 3h1iA1 GLN 339 HB2 -0.09 0.06 0.01 -0.04 2.15 2.09 3h1iA1 GLN 339 HB3 0.05 0.27 0.08 -0.04 2.02 2.38 3h1iA1 GLN 339 HG2 0.12 -0.09 -0.00 -0.04 2.40 2.38 3h1iA1 GLN 339 HG3 0.04 0.05 -0.05 -0.04 2.39 2.40 3h1iA1 GLN 339 HE21 0.01 0.35 0.01 -0.04 6.97 7.30 3h1iA1 GLN 339 HE22 0.10 0.16 -0.12 -0.04 7.69 7.79 3h1iA1 GLY 340 H -0.35 0.36 -0.85 -0.55 8.43 7.05 3h1iA1 GLY 340 HA2 -0.19 0.05 0.44 -0.51 4.01 3.80 3h1iA1 GLY 340 HA3 -0.35 0.03 0.30 -0.51 4.01 3.48 3h1iA1 GLU 341 H -0.23 0.65 0.17 -0.55 8.60 8.64 3h1iA1 GLU 341 HA -0.06 -0.10 0.33 -0.75 4.29 3.71 3h1iA1 GLU 341 HB2 -0.23 0.15 0.17 -0.04 2.09 2.14 3h1iA1 GLU 341 HB3 -0.07 -0.12 0.00 -0.04 1.99 1.76 3h1iA1 GLU 341 HG2 -0.28 0.32 0.07 -0.04 2.34 2.41 3h1iA1 GLU 341 HG3 -0.22 -0.23 0.01 -0.04 2.34 1.87 3h1iA1 TRP 342 H 0.09 0.45 -0.27 -0.55 7.97 7.69 3h1iA1 TRP 342 HA 0.07 -0.07 0.28 -0.75 4.62 4.14 3h1iA1 TRP 342 HB2 0.07 0.13 0.06 -0.04 3.23 3.45 3h1iA1 TRP 342 HB3 0.07 0.07 -0.09 -0.04 3.23 3.23 3h1iA1 TRP 342 HD1 0.17 -0.10 -0.09 -0.04 7.22 7.16 3h1iA1 TRP 342 HE1 0.34 -0.01 -0.10 -0.04 10.20 10.39 3h1iA1 TRP 342 HE3 0.11 0.11 -0.04 -0.04 7.59 7.73 3h1iA1 TRP 342 HZ2 0.05 -0.08 -0.09 -0.04 7.44 7.27 3h1iA1 TRP 342 HZ3 -0.04 0.03 -0.11 -0.04 7.13 6.96 3h1iA1 TRP 342 HH2 -0.16 -0.02 -0.21 -0.04 7.19 6.75 3h1iA1 MET 343 H 0.19 0.64 -0.17 -0.55 8.47 8.58 3h1iA1 MET 343 HA 0.15 -0.04 0.27 -0.75 4.52 4.15 3h1iA1 MET 343 HB2 0.01 0.15 0.18 -0.04 2.15 2.45 3h1iA1 MET 343 HB3 0.07 -0.19 -0.11 -0.04 2.03 1.77 3h1iA1 MET 343 HG2 0.06 0.40 0.06 -0.04 2.63 3.11 3h1iA1 MET 343 HG3 -0.00 0.04 -0.22 -0.04 2.56 2.34 3h1iA1 MET 343 HE3 0.11 0.04 -0.13 -0.04 2.10 2.08 3h1iA1 ARG 344 H 0.03 0.85 -0.07 -0.55 8.46 8.72 3h1iA1 ARG 344 HA 0.01 -0.07 0.31 -0.75 4.34 3.83 3h1iA1 ARG 344 HB2 -0.03 0.10 0.00 -0.04 1.90 1.92 3h1iA1 ARG 344 HB3 0.00 -0.01 -0.03 -0.04 1.80 1.73 3h1iA1 ARG 344 HG2 -0.02 -0.08 -0.04 -0.04 1.67 1.49 3h1iA1 ARG 344 HG3 -0.04 -0.00 -0.01 -0.04 1.67 1.58 3h1iA1 ARG 344 HD2 -0.04 -0.04 -0.05 -0.04 3.22 3.05 3h1iA1 ARG 344 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.07 3h1iA1 LEU 345 H 0.11 0.84 -0.27 -0.55 8.37 8.50 3h1iA1 LEU 345 HA 0.07 -0.15 0.37 -0.75 4.35 3.89 3h1iA1 LEU 345 HB2 0.15 0.43 0.24 -0.04 1.64 2.42 3h1iA1 LEU 345 HB3 0.09 -0.10 -0.07 -0.04 1.64 1.52 3h1iA1 LEU 345 HG 0.16 0.11 -0.10 -0.04 1.64 1.76 3h1iA1 LEU 345 HD13 0.33 -0.03 -0.10 -0.04 0.93 1.09 3h1iA1 LEU 345 HD23 0.10 -0.05 -0.02 -0.04 0.89 0.87 3h1iA1 CYS 346 H 0.10 0.58 -0.04 -0.55 8.50 8.59 3h1iA1 CYS 346 HA 0.04 0.05 0.54 -0.75 4.58 4.46 3h1iA1 CYS 346 HB2 0.23 0.07 0.04 -0.04 2.97 3.27 3h1iA1 CYS 346 HB3 0.13 -0.08 0.15 -0.04 2.97 3.13 3h1iA1 THR 347 H 0.07 0.26 -0.68 -0.55 8.28 7.38 3h1iA1 THR 347 HA 0.06 0.20 1.13 -0.75 4.39 5.03 3h1iA1 THR 347 HB 0.06 -0.08 -0.07 -0.04 4.32 4.19 3h1iA1 THR 347 HG23 0.21 -0.04 -0.17 -0.04 1.22 1.18 3h1iA1 SER 348 H 0.03 0.83 0.26 -0.55 8.46 9.03 3h1iA1 SER 348 HA 0.01 0.21 0.87 -0.75 4.49 4.82 3h1iA1 SER 348 HB2 -0.01 -0.06 0.16 -0.04 3.95 4.00 3h1iA1 SER 348 HB3 -0.01 0.01 -0.16 -0.04 3.93 3.72 3h1iA1 THR 349 H 0.03 0.24 0.07 -0.55 8.28 8.07 3h1iA1 THR 349 HA 0.02 -0.01 0.44 -0.75 4.39 4.08 3h1iA1 THR 349 HB 0.03 -0.04 0.08 -0.04 4.32 4.35 3h1iA1 THR 349 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.17 3h1iA1 THR 350 H 0.01 0.05 0.24 -0.55 8.28 8.03 3h1iA1 THR 350 HA 0.01 0.31 0.90 -0.75 4.39 4.85 3h1iA1 THR 350 HB 0.01 -0.13 0.23 -0.04 4.32 4.39 3h1iA1 THR 350 HG23 0.00 0.08 0.05 -0.04 1.22 1.32 3h1iA1 GLU 351 H 0.01 0.24 0.22 -0.55 8.60 8.52 3h1iA1 GLU 351 HA 0.02 0.05 0.50 -0.75 4.29 4.11 3h1iA1 GLU 351 HB2 0.01 0.02 0.18 -0.04 2.09 2.26 3h1iA1 GLU 351 HB3 0.01 0.08 0.10 -0.04 1.99 2.14 3h1iA1 GLU 351 HG2 0.01 0.01 0.15 -0.04 2.34 2.47 3h1iA1 GLU 351 HG3 0.01 0.09 0.10 -0.04 2.34 2.50 3h1iA1 SER 352 H 0.01 0.09 -0.04 -0.55 8.46 7.98 3h1iA1 SER 352 HA 0.01 0.12 0.43 -0.75 4.49 4.30 3h1iA1 SER 352 HB2 0.01 0.01 0.03 -0.04 3.95 3.96 3h1iA1 SER 352 HB3 0.01 0.08 0.05 -0.04 3.93 4.03 3h1iA1 GLU 353 H 0.01 0.01 -0.38 -0.55 8.60 7.70 3h1iA1 GLU 353 HA 0.02 0.12 0.45 -0.75 4.29 4.13 3h1iA1 GLU 353 HB2 0.02 0.04 0.18 -0.04 2.09 2.29 3h1iA1 GLU 353 HB3 0.03 0.07 0.02 -0.04 1.99 2.06 3h1iA1 GLU 353 HG2 0.01 0.09 0.07 -0.04 2.34 2.46 3h1iA1 GLU 353 HG3 0.01 -0.09 0.09 -0.04 2.34 2.31 3h1iA1 VAL 354 H 0.03 0.33 -0.13 -0.55 8.24 7.92 3h1iA1 VAL 354 HA 0.04 0.06 0.33 -0.75 4.13 3.80 3h1iA1 VAL 354 HB 0.04 0.08 -0.13 -0.04 2.12 2.07 3h1iA1 VAL 354 HG13 0.03 0.01 -0.16 -0.04 0.97 0.82 3h1iA1 VAL 354 HG23 0.03 -0.02 0.10 -0.04 0.95 1.01 3h1iA1 LYS 355 H 0.02 0.52 -0.10 -0.55 8.42 8.31 3h1iA1 LYS 355 HA 0.03 0.05 0.32 -0.75 4.32 3.96 3h1iA1 LYS 355 HB2 0.02 0.03 0.14 -0.04 1.87 2.02 3h1iA1 LYS 355 HB3 0.02 0.04 0.14 -0.04 1.79 1.95 3h1iA1 LYS 355 HG2 0.02 -0.00 -0.19 -0.04 1.46 1.24 3h1iA1 LYS 355 HG3 0.02 0.00 0.04 -0.04 1.46 1.49 3h1iA1 LYS 355 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 3h1iA1 LYS 355 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 3h1iA1 LYS 355 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 3h1iA1 LYS 355 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 3h1iA1 ARG 356 H 0.02 0.37 -0.30 -0.55 8.46 8.00 3h1iA1 ARG 356 HA 0.03 -0.01 0.38 -0.75 4.34 3.99 3h1iA1 ARG 356 HB2 0.02 -0.00 0.12 -0.04 1.90 1.99 3h1iA1 ARG 356 HB3 0.02 0.12 0.18 -0.04 1.80 2.08 3h1iA1 ARG 356 HG2 0.03 0.01 -0.33 -0.04 1.67 1.34 3h1iA1 ARG 356 HG3 0.03 -0.05 -0.03 -0.04 1.67 1.58 3h1iA1 ARG 356 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 3h1iA1 ARG 356 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 3h1iA1 ALA 357 H 0.04 0.42 0.02 -0.55 8.40 8.33 3h1iA1 ALA 357 HA 0.11 -0.00 0.30 -0.75 4.34 3.99 3h1iA1 ALA 357 HB3 0.07 0.05 0.11 -0.04 1.41 1.60 3h1iA1 LYS 358 H 0.05 0.67 -0.24 -0.55 8.42 8.35 3h1iA1 LYS 358 HA 0.04 -0.06 0.32 -0.75 4.32 3.87 3h1iA1 LYS 358 HB2 0.03 0.31 0.15 -0.04 1.87 2.33 3h1iA1 LYS 358 HB3 0.03 -0.09 -0.04 -0.04 1.79 1.66 3h1iA1 LYS 358 HG2 0.04 -0.00 -0.03 -0.04 1.46 1.42 3h1iA1 LYS 358 HG3 0.04 -0.02 -0.04 -0.04 1.46 1.40 3h1iA1 LYS 358 HD2 0.04 0.25 -0.06 -0.04 1.69 1.87 3h1iA1 LYS 358 HD3 0.03 -0.13 -0.15 -0.04 1.68 1.39 3h1iA1 LYS 358 HE2 0.04 -0.08 -0.04 -0.04 2.99 2.87 3h1iA1 LYS 358 HE3 0.05 0.06 -0.16 -0.04 2.99 2.90 3h1iA1 ASN 359 H 0.03 0.50 0.03 -0.55 8.53 8.54 3h1iA1 ASN 359 HA -0.02 -0.08 0.37 -0.75 4.76 4.29 3h1iA1 ASN 359 HB2 0.03 0.07 0.13 -0.04 2.88 3.06 3h1iA1 ASN 359 HB3 -0.01 -0.10 0.07 -0.04 2.79 2.71 3h1iA1 ASN 359 HD21 0.01 -0.07 -0.04 -0.04 7.03 6.89 3h1iA1 ASN 359 HD22 0.01 -0.06 -0.00 -0.04 7.74 7.64 3h1iA1 HIS 360 H 0.13 0.63 -0.22 -0.55 8.41 8.41 3h1iA1 HIS 360 HA -0.00 -0.03 0.52 -0.75 4.63 4.36 3h1iA1 HIS 360 HB2 0.02 -0.07 0.02 -0.04 3.26 3.20 3h1iA1 HIS 360 HB3 0.02 0.14 0.20 -0.04 3.20 3.52 3h1iA1 HIS 360 HD2 0.05 0.03 -0.02 -0.04 6.97 6.98 3h1iA1 HIS 360 HE1 0.04 -0.03 0.01 -0.04 7.75 7.72 3h1iA1 LEU 361 H 0.07 0.97 0.13 -0.55 8.37 8.99 3h1iA1 LEU 361 HA -0.13 -0.05 0.31 -0.75 4.35 3.73 3h1iA1 LEU 361 HB2 0.03 0.02 -0.02 -0.04 1.64 1.64 3h1iA1 LEU 361 HB3 -0.01 0.12 0.11 -0.04 1.64 1.82 3h1iA1 LEU 361 HG -0.13 -0.03 -0.25 -0.04 1.64 1.20 3h1iA1 LEU 361 HD13 -0.15 -0.02 -0.06 -0.04 0.93 0.66 3h1iA1 LEU 361 HD23 -0.02 0.01 -0.25 -0.04 0.89 0.58 3h1iA1 ARG 362 H -0.03 0.80 -0.05 -0.55 8.46 8.63 3h1iA1 ARG 362 HA -0.01 -0.03 0.30 -0.75 4.34 3.85 3h1iA1 ARG 362 HB2 -0.06 0.13 0.10 -0.04 1.90 2.02 3h1iA1 ARG 362 HB3 -0.03 -0.08 -0.03 -0.04 1.80 1.62 3h1iA1 ARG 362 HG2 0.06 -0.06 -0.01 -0.04 1.67 1.62 3h1iA1 ARG 362 HG3 0.01 0.21 -0.10 -0.04 1.67 1.75 3h1iA1 ARG 362 HD2 -0.07 -0.01 -0.04 -0.04 3.22 3.07 3h1iA1 ARG 362 HD3 0.14 -0.06 -0.03 -0.04 3.22 3.23 3h1iA1 SER 363 H -0.09 0.45 -0.32 -0.55 8.46 7.95 3h1iA1 SER 363 HA -0.06 -0.04 0.39 -0.75 4.49 4.03 3h1iA1 SER 363 HB2 -0.10 0.26 0.24 -0.04 3.95 4.31 3h1iA1 SER 363 HB3 -0.09 -0.05 -0.02 -0.04 3.93 3.72 3h1iA1 ALA 364 H -0.21 0.49 -0.01 -0.55 8.40 8.12 3h1iA1 ALA 364 HA -0.09 -0.02 0.38 -0.75 4.34 3.86 3h1iA1 ALA 364 HB3 -0.16 0.02 0.03 -0.04 1.41 1.27 3h1iA1 MET 365 H -0.11 0.75 -0.21 -0.55 8.47 8.35 3h1iA1 MET 365 HA -0.09 -0.04 0.28 -0.75 4.52 3.92 3h1iA1 MET 365 HB2 -0.14 -0.04 -0.00 -0.04 2.15 1.93 3h1iA1 MET 365 HB3 -0.03 0.52 0.25 -0.04 2.03 2.74 3h1iA1 MET 365 HG2 0.10 -0.01 -0.26 -0.04 2.63 2.42 3h1iA1 MET 365 HG3 0.03 -0.05 -0.05 -0.04 2.56 2.46 3h1iA1 MET 365 HE3 0.15 0.03 -0.01 -0.04 2.10 2.23 3h1iA1 VAL 366 H -0.01 0.46 -0.22 -0.55 8.24 7.92 3h1iA1 VAL 366 HA 0.04 0.00 0.48 -0.75 4.13 3.90 3h1iA1 VAL 366 HB 0.00 0.13 0.20 -0.04 2.12 2.42 3h1iA1 VAL 366 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 3h1iA1 VAL 366 HG23 0.08 0.03 0.01 -0.04 0.95 1.02 3h1iA1 ALA 367 H -0.02 0.88 0.12 -0.55 8.40 8.84 3h1iA1 ALA 367 HA -0.01 -0.03 0.23 -0.75 4.34 3.78 3h1iA1 ALA 367 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.39 3h1iA1 GLN 368 H -0.01 0.41 -0.82 -0.55 8.47 7.51 3h1iA1 GLN 368 HA 0.00 0.01 0.53 -0.75 4.36 4.14 3h1iA1 GLN 368 HB2 0.01 0.24 0.02 -0.04 2.15 2.38 3h1iA1 GLN 368 HB3 0.02 -0.10 -0.01 -0.04 2.02 1.88 3h1iA1 GLN 368 HG2 -0.02 0.15 -0.13 -0.04 2.40 2.36 3h1iA1 GLN 368 HG3 -0.02 -0.06 -0.13 -0.04 2.39 2.14 3h1iA1 GLN 368 HE21 0.02 -0.06 -0.07 -0.04 6.97 6.82 3h1iA1 GLN 368 HE22 -0.00 0.02 -0.14 -0.04 7.69 7.53 3h1iA1 LEU 369 H 0.01 0.70 -0.19 -0.55 8.37 8.34 3h1iA1 LEU 369 HA -0.02 0.02 0.62 -0.75 4.35 4.21 3h1iA1 LEU 369 HB2 0.01 0.10 0.29 -0.04 1.64 2.00 3h1iA1 LEU 369 HB3 -0.01 -0.10 0.15 -0.04 1.64 1.64 3h1iA1 LEU 369 HG 0.03 0.15 -0.04 -0.04 1.64 1.74 3h1iA1 LEU 369 HD13 0.03 -0.03 0.02 -0.04 0.93 0.91 3h1iA1 LEU 369 HD23 -0.05 0.01 -0.17 -0.04 0.89 0.64 3h1iA1 ASP 370 H -0.00 0.27 -0.48 -0.55 8.40 7.64 3h1iA1 ASP 370 HA 0.00 0.13 0.84 -0.75 4.63 4.84 3h1iA1 ASP 370 HB2 0.00 0.07 -0.12 -0.04 2.71 2.62 3h1iA1 ASP 370 HB3 0.00 0.01 0.15 -0.04 2.70 2.82 3h1iA1 GLY 371 H -0.00 0.24 -0.04 -0.55 8.43 8.08 3h1iA1 GLY 371 HA2 0.00 0.01 0.25 -0.51 4.01 3.77 3h1iA1 GLY 371 HA3 0.00 0.20 0.86 -0.51 4.01 4.56 3h1iA1 THR 372 H 0.00 0.12 0.07 -0.55 8.28 7.93 3h1iA1 THR 372 HA -0.00 0.13 0.52 -0.75 4.39 4.28 3h1iA1 THR 372 HB 0.02 0.09 -0.06 -0.04 4.32 4.33 3h1iA1 THR 372 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 3h1iA1 THR 373 H 0.01 0.10 0.01 -0.55 8.28 7.86 3h1iA1 THR 373 HA -0.03 0.02 0.20 -0.75 4.39 3.83 3h1iA1 THR 373 HB 0.01 0.09 0.03 -0.04 4.32 4.40 3h1iA1 THR 373 HG23 -0.20 0.01 -0.16 -0.04 1.22 0.83 3h1iA1 PRO 374 HA -0.02 0.02 0.29 -0.51 4.44 4.22 3h1iA1 PRO 374 HB2 -0.01 -0.12 -0.18 -0.04 2.28 1.93 3h1iA1 PRO 374 HB3 -0.01 0.40 0.04 -0.04 2.02 2.42 3h1iA1 PRO 374 HG2 0.01 0.33 -0.15 -0.04 2.03 2.18 3h1iA1 PRO 374 HG3 0.01 0.02 -0.03 -0.04 2.03 1.99 3h1iA1 PRO 374 HD2 -0.00 -0.09 -0.77 -0.04 3.68 2.78 3h1iA1 PRO 374 HD3 0.01 0.02 -0.06 -0.04 3.65 3.58 3h1iA1 VAL 375 H -0.04 0.27 -0.31 -0.55 8.24 7.62 3h1iA1 VAL 375 HA -0.09 0.03 0.37 -0.75 4.13 3.68 3h1iA1 VAL 375 HB -0.04 0.04 0.19 -0.04 2.12 2.26 3h1iA1 VAL 375 HG13 -0.08 -0.02 -0.13 -0.04 0.97 0.70 3h1iA1 VAL 375 HG23 -0.03 0.04 0.06 -0.04 0.95 0.97 3h1iA1 CYS 376 H -0.05 0.54 -0.11 -0.55 8.50 8.33 3h1iA1 CYS 376 HA -0.12 -0.05 0.22 -0.75 4.58 3.87 3h1iA1 CYS 376 HB2 0.05 -0.02 -0.09 -0.04 2.97 2.86 3h1iA1 CYS 376 HB3 0.13 0.11 -0.09 -0.04 2.97 3.07 3h1iA1 GLU 377 H -0.17 0.65 -0.32 -0.55 8.60 8.22 3h1iA1 GLU 377 HA -1.07 -0.02 0.31 -0.75 4.29 2.76 3h1iA1 GLU 377 HB2 0.07 -0.08 -0.05 -0.04 2.09 1.99 3h1iA1 GLU 377 HB3 -0.09 0.29 0.14 -0.04 1.99 2.28 3h1iA1 GLU 377 HG2 0.07 -0.03 -0.11 -0.04 2.34 2.23 3h1iA1 GLU 377 HG3 -0.08 0.03 -0.40 -0.04 2.34 1.85 3h1iA1 THR 378 H -0.22 0.66 -0.01 -0.55 8.28 8.16 3h1iA1 THR 378 HA -0.16 -0.02 0.30 -0.75 4.39 3.75 3h1iA1 THR 378 HB -0.24 0.16 0.17 -0.04 4.32 4.37 3h1iA1 THR 378 HG23 -0.50 -0.03 -0.12 -0.04 1.22 0.52 3h1iA1 ILE 379 H -0.35 0.59 -0.24 -0.55 8.25 7.69 3h1iA1 ILE 379 HA -0.25 -0.02 0.44 -0.75 4.18 3.60 3h1iA1 ILE 379 HB -0.23 0.07 0.08 -0.04 1.89 1.77 3h1iA1 ILE 379 HG12 -0.19 -0.05 -0.07 -0.04 1.49 1.14 3h1iA1 ILE 379 HG13 -0.22 0.16 -0.06 -0.04 1.21 1.05 3h1iA1 ILE 379 HG23 -0.09 -0.01 -0.23 -0.04 0.93 0.56 3h1iA1 ILE 379 HD13 -0.09 -0.02 -0.16 -0.04 0.88 0.57 3h1iA1 GLY 380 H -0.81 0.92 0.06 -0.55 8.43 8.05 3h1iA1 GLY 380 HA2 -0.22 -0.02 0.30 -0.51 4.01 3.56 3h1iA1 GLY 380 HA3 -1.79 0.01 0.32 -0.51 4.01 2.04 3h1iA1 SER 381 H -0.58 0.69 -0.34 -0.55 8.46 7.67 3h1iA1 SER 381 HA -0.21 0.10 0.59 -0.75 4.49 4.22 3h1iA1 SER 381 HB2 -0.17 0.07 -0.02 -0.04 3.95 3.78 3h1iA1 SER 381 HB3 -0.24 -0.09 -0.01 -0.04 3.93 3.54 3h1iA1 HIS 382 H -0.07 0.48 -0.03 -0.55 8.41 8.25 3h1iA1 HIS 382 HA 0.03 -0.09 0.53 -0.75 4.63 4.36 3h1iA1 HIS 382 HB2 -0.11 0.02 0.32 -0.04 3.26 3.44 3h1iA1 HIS 382 HB3 -0.08 0.28 0.22 -0.04 3.20 3.58 3h1iA1 HIS 382 HD2 0.07 0.01 -0.02 -0.04 6.97 6.98 3h1iA1 HIS 382 HE1 -0.31 0.40 0.16 -0.04 7.75 7.95 3h1iA1 LEU 383 H -0.01 0.43 -0.06 -0.55 8.37 8.19 3h1iA1 LEU 383 HA -0.00 0.06 -0.05 -0.75 4.35 3.60 3h1iA1 LEU 383 HB2 -0.01 0.06 -0.04 -0.04 1.64 1.62 3h1iA1 LEU 383 HB3 0.00 0.05 -0.09 -0.04 1.64 1.56 3h1iA1 LEU 383 HG -0.02 0.01 -0.08 -0.04 1.64 1.52 3h1iA1 LEU 383 HD13 0.00 -0.02 -0.19 -0.04 0.93 0.69 3h1iA1 LEU 383 HD23 -0.01 -0.02 -0.21 -0.04 0.89 0.61 3h1iA1 LEU 384 H -0.06 0.27 -0.32 -0.55 8.37 7.71 3h1iA1 LEU 384 HA -0.01 0.09 0.37 -0.75 4.35 4.05 3h1iA1 LEU 384 HB2 0.01 0.24 0.19 -0.04 1.64 2.04 3h1iA1 LEU 384 HB3 -0.08 -0.08 0.09 -0.04 1.64 1.53 3h1iA1 LEU 384 HG 0.03 -0.11 -0.01 -0.04 1.64 1.51 3h1iA1 LEU 384 HD13 0.04 -0.02 0.09 -0.04 0.93 1.01 3h1iA1 LEU 384 HD23 0.15 0.03 -0.17 -0.04 0.89 0.85 3h1iA1 ASN 385 H -0.24 0.36 -0.29 -0.55 8.53 7.81 3h1iA1 ASN 385 HA -0.24 0.18 0.98 -0.75 4.76 4.92 3h1iA1 ASN 385 HB2 -1.06 0.16 0.14 -0.04 2.88 2.08 3h1iA1 ASN 385 HB3 -1.46 -0.12 -0.07 -0.04 2.79 1.10 3h1iA1 ASN 385 HD21 -0.31 -0.04 -0.04 -0.04 7.03 6.61 3h1iA1 ASN 385 HD22 -0.80 0.11 0.01 -0.04 7.74 7.02 3h1iA1 TYR 386 H -0.16 0.41 0.21 -0.55 8.29 8.19 3h1iA1 TYR 386 HA -0.01 0.06 0.55 -0.75 4.56 4.40 3h1iA1 TYR 386 HB2 -0.26 0.17 0.11 -0.04 3.06 3.05 3h1iA1 TYR 386 HB3 -0.17 -0.12 0.01 -0.04 2.98 2.66 3h1iA1 TYR 386 HD2 -0.13 0.05 -0.01 -0.04 7.15 7.02 3h1iA1 TYR 386 HE2 0.41 0.14 -0.07 -0.04 6.85 7.29 3h1iA1 GLY 387 H -0.01 0.37 -0.30 -0.55 8.43 7.94 3h1iA1 GLY 387 HA2 0.01 0.10 0.31 -0.51 4.01 3.92 3h1iA1 GLY 387 HA3 0.02 0.07 0.77 -0.51 4.01 4.35 3h1iA1 ARG 388 H -0.02 0.14 -0.43 -0.55 8.46 7.60 3h1iA1 ARG 388 HA -0.01 0.24 0.76 -0.75 4.34 4.57 3h1iA1 ARG 388 HB2 -0.04 -0.13 0.16 -0.04 1.90 1.85 3h1iA1 ARG 388 HB3 -0.03 0.05 -0.06 -0.04 1.80 1.72 3h1iA1 ARG 388 HG2 -0.11 -0.01 -0.33 -0.04 1.67 1.18 3h1iA1 ARG 388 HG3 -0.08 -0.01 -0.04 -0.04 1.67 1.50 3h1iA1 ARG 388 HD2 -0.03 -0.01 -0.06 -0.04 3.22 3.07 3h1iA1 ARG 388 HD3 -0.03 0.06 -0.07 -0.04 3.22 3.14 3h1iA1 ARG 389 H -0.05 0.20 0.08 -0.55 8.46 8.14 3h1iA1 ARG 389 HA 0.16 0.18 0.87 -0.75 4.34 4.80 3h1iA1 ARG 389 HB2 -0.03 0.07 -0.07 -0.04 1.90 1.82 3h1iA1 ARG 389 HB3 -0.05 0.01 0.11 -0.04 1.80 1.83 3h1iA1 ARG 389 HG2 -0.09 -0.02 -0.07 -0.04 1.67 1.45 3h1iA1 ARG 389 HG3 -0.07 -0.09 -0.45 -0.04 1.67 1.03 3h1iA1 ARG 389 HD2 -0.12 0.00 -0.08 -0.04 3.22 2.97 3h1iA1 ARG 389 HD3 -0.16 0.02 -0.05 -0.04 3.22 2.99 3h1iA1 ILE 390 H 0.44 0.25 0.03 -0.55 8.25 8.42 3h1iA1 ILE 390 HA -0.38 0.09 0.78 -0.75 4.18 3.91 3h1iA1 ILE 390 HB -1.06 0.03 0.13 -0.04 1.89 0.95 3h1iA1 ILE 390 HG12 -0.61 0.02 -0.16 -0.04 1.49 0.70 3h1iA1 ILE 390 HG13 -0.68 -0.02 -0.20 -0.04 1.21 0.26 3h1iA1 ILE 390 HG23 -1.73 0.01 -0.08 -0.04 0.93 -0.91 3h1iA1 ILE 390 HD13 -1.41 0.03 -0.05 -0.04 0.88 -0.59 3h1iA1 SER 391 H -0.21 0.17 0.14 -0.55 8.46 8.02 3h1iA1 SER 391 HA -0.09 0.17 0.43 -0.75 4.49 4.24 3h1iA1 SER 391 HB2 -0.07 0.10 0.12 -0.04 3.95 4.06 3h1iA1 SER 391 HB3 -0.10 0.12 0.12 -0.04 3.93 4.04 3h1iA1 LEU 392 H -0.00 0.25 0.16 -0.55 8.37 8.23 3h1iA1 LEU 392 HA 0.23 0.11 0.37 -0.75 4.35 4.30 3h1iA1 LEU 392 HB2 0.04 0.03 0.12 -0.04 1.64 1.79 3h1iA1 LEU 392 HB3 0.11 0.01 0.00 -0.04 1.64 1.72 3h1iA1 LEU 392 HG 0.05 -0.00 0.09 -0.04 1.64 1.74 3h1iA1 LEU 392 HD13 0.07 0.02 0.01 -0.04 0.93 1.00 3h1iA1 LEU 392 HD23 0.23 0.02 -0.08 -0.04 0.89 1.02 3h1iA1 GLU 393 H -0.02 0.16 -0.16 -0.55 8.60 8.03 3h1iA1 GLU 393 HA -0.04 0.06 0.29 -0.75 4.29 3.84 3h1iA1 GLU 393 HB2 -0.06 0.06 -0.14 -0.04 2.09 1.91 3h1iA1 GLU 393 HB3 -0.05 -0.03 -0.01 -0.04 1.99 1.86 3h1iA1 GLU 393 HG2 -0.03 0.01 -0.31 -0.04 2.34 1.96 3h1iA1 GLU 393 HG3 -0.04 -0.02 -0.03 -0.04 2.34 2.20 3h1iA1 GLU 394 H -0.06 0.04 -0.48 -0.55 8.60 7.55 3h1iA1 GLU 394 HA -0.02 0.04 0.37 -0.75 4.29 3.92 3h1iA1 GLU 394 HB2 -0.13 -0.03 0.08 -0.04 2.09 1.97 3h1iA1 GLU 394 HB3 -0.24 0.12 0.12 -0.04 1.99 1.95 3h1iA1 GLU 394 HG2 -0.18 0.04 -0.27 -0.04 2.34 1.89 3h1iA1 GLU 394 HG3 -0.09 -0.02 -0.02 -0.04 2.34 2.16 3h1iA1 TRP 395 H -0.02 0.57 -0.02 -0.55 7.97 7.95 3h1iA1 TRP 395 HA -0.02 -0.00 0.28 -0.75 4.62 4.12 3h1iA1 TRP 395 HB2 0.00 0.03 0.10 -0.04 3.23 3.32 3h1iA1 TRP 395 HB3 0.01 -0.01 -0.08 -0.04 3.23 3.11 3h1iA1 TRP 395 HD1 0.03 -0.01 -0.11 -0.04 7.22 7.09 3h1iA1 TRP 395 HE1 0.14 0.02 -0.04 -0.04 10.20 10.28 3h1iA1 TRP 395 HE3 -0.04 -0.06 0.00 -0.04 7.59 7.45 3h1iA1 TRP 395 HZ2 -0.26 0.02 -0.05 -0.04 7.44 7.12 3h1iA1 TRP 395 HZ3 -0.07 -0.00 -0.04 -0.04 7.13 6.98 3h1iA1 TRP 395 HH2 -0.32 0.08 -0.06 -0.04 7.19 6.85 3h1iA1 ASP 396 H 0.22 0.64 -0.34 -0.55 8.40 8.38 3h1iA1 ASP 396 HA 0.15 -0.06 0.26 -0.75 4.63 4.23 3h1iA1 ASP 396 HB2 0.16 -0.01 0.05 -0.04 2.71 2.87 3h1iA1 ASP 396 HB3 0.07 0.19 0.10 -0.04 2.70 3.02 3h1iA1 SER 397 H 0.08 0.54 -0.02 -0.55 8.46 8.52 3h1iA1 SER 397 HA 0.06 -0.03 0.47 -0.75 4.49 4.24 3h1iA1 SER 397 HB2 0.03 -0.02 0.15 -0.04 3.95 4.07 3h1iA1 SER 397 HB3 0.05 0.08 0.22 -0.04 3.93 4.24 3h1iA1 ARG 398 H 0.12 0.39 -0.03 -0.55 8.46 8.39 3h1iA1 ARG 398 HA 0.09 -0.04 0.34 -0.75 4.34 3.98 3h1iA1 ARG 398 HB2 0.29 0.25 0.11 -0.04 1.90 2.51 3h1iA1 ARG 398 HB3 0.19 -0.06 0.06 -0.04 1.80 1.94 3h1iA1 ARG 398 HG2 0.11 -0.04 0.04 -0.04 1.67 1.75 3h1iA1 ARG 398 HG3 0.12 0.02 0.00 -0.04 1.67 1.77 3h1iA1 ARG 398 HD2 0.29 -0.04 -0.13 -0.04 3.22 3.30 3h1iA1 ARG 398 HD3 0.42 -0.00 -0.01 -0.04 3.22 3.59 3h1iA1 ILE 399 H 0.12 0.37 -0.58 -0.55 8.25 7.61 3h1iA1 ILE 399 HA 0.06 0.01 0.66 -0.75 4.18 4.15 3h1iA1 ILE 399 HB 0.08 0.11 0.10 -0.04 1.89 2.14 3h1iA1 ILE 399 HG12 -0.00 -0.05 -0.09 -0.04 1.49 1.30 3h1iA1 ILE 399 HG13 0.04 0.10 -0.14 -0.04 1.21 1.17 3h1iA1 ILE 399 HG23 0.04 -0.01 -0.18 -0.04 0.93 0.74 3h1iA1 ILE 399 HD13 -0.05 -0.02 -0.16 -0.04 0.88 0.61 3h1iA1 SER 400 H 0.08 0.68 0.21 -0.55 8.46 8.88 3h1iA1 SER 400 HA 0.05 -0.02 0.41 -0.75 4.49 4.18 3h1iA1 SER 400 HB2 0.06 0.09 0.19 -0.04 3.95 4.25 3h1iA1 SER 400 HB3 0.05 -0.07 0.09 -0.04 3.93 3.95 3h1iA1 ALA 401 H 0.06 0.21 -0.81 -0.55 8.40 7.31 3h1iA1 ALA 401 HA 0.04 -0.02 0.39 -0.75 4.34 3.99 3h1iA1 ALA 401 HB3 0.05 0.03 0.02 -0.04 1.41 1.47 3h1iA1 VAL 402 H 0.05 0.25 0.00 -0.55 8.24 7.99 3h1iA1 VAL 402 HA 0.04 -0.13 0.36 -0.75 4.13 3.64 3h1iA1 VAL 402 HB 0.04 0.12 0.11 -0.04 2.12 2.35 3h1iA1 VAL 402 HG13 0.04 -0.04 -0.07 -0.04 0.97 0.86 3h1iA1 VAL 402 HG23 0.05 0.04 0.14 -0.04 0.95 1.14 3h1iA1 ASP 403 H 0.03 0.06 0.22 -0.55 8.40 8.16 3h1iA1 ASP 403 HA 0.03 0.21 0.72 -0.75 4.63 4.84 3h1iA1 ASP 403 HB2 0.02 -0.11 0.17 -0.04 2.71 2.75 3h1iA1 ASP 403 HB3 0.02 0.30 -0.07 -0.04 2.70 2.91 3h1iA1 ALA 404 H 0.02 0.15 0.10 -0.55 8.40 8.12 3h1iA1 ALA 404 HA 0.02 0.09 0.25 -0.75 4.34 3.95 3h1iA1 ALA 404 HB3 0.02 0.02 0.01 -0.04 1.41 1.42 3h1iA1 ARG 405 H 0.01 0.12 0.01 -0.55 8.46 8.05 3h1iA1 ARG 405 HA 0.01 0.08 0.34 -0.75 4.34 4.02 3h1iA1 ARG 405 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 3h1iA1 ARG 405 HB3 0.01 -0.06 0.03 -0.04 1.80 1.74 3h1iA1 ARG 405 HG2 0.01 0.02 -0.02 -0.04 1.67 1.64 3h1iA1 ARG 405 HG3 0.01 0.03 -0.16 -0.04 1.67 1.50 3h1iA1 ARG 405 HD2 0.00 -0.01 0.05 -0.04 3.22 3.22 3h1iA1 ARG 405 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 3h1iA1 MET 406 H 0.02 -0.00 -0.49 -0.55 8.47 7.44 3h1iA1 MET 406 HA 0.01 0.01 0.35 -0.75 4.52 4.14 3h1iA1 MET 406 HB2 0.02 -0.05 0.11 -0.04 2.15 2.18 3h1iA1 MET 406 HB3 0.03 0.09 0.22 -0.04 2.03 2.32 3h1iA1 MET 406 HG2 0.03 -0.01 -0.08 -0.04 2.63 2.53 3h1iA1 MET 406 HG3 0.03 0.00 0.04 -0.04 2.56 2.58 3h1iA1 MET 406 HE3 0.03 0.01 -0.05 -0.04 2.10 2.04 3h1iA1 VAL 407 H 0.02 0.48 0.17 -0.55 8.24 8.37 3h1iA1 VAL 407 HA 0.01 -0.07 0.33 -0.75 4.13 3.65 3h1iA1 VAL 407 HB 0.03 0.01 0.12 -0.04 2.12 2.24 3h1iA1 VAL 407 HG13 0.04 -0.00 -0.09 -0.04 0.97 0.87 3h1iA1 VAL 407 HG23 0.03 0.05 -0.00 -0.04 0.95 0.99 3h1iA1 ARG 408 H 0.02 0.30 -0.28 -0.55 8.46 7.95 3h1iA1 ARG 408 HA 0.02 0.16 0.38 -0.75 4.34 4.14 3h1iA1 ARG 408 HB2 0.01 0.07 0.12 -0.04 1.90 2.05 3h1iA1 ARG 408 HB3 0.01 0.07 -0.04 -0.04 1.80 1.80 3h1iA1 ARG 408 HG2 0.02 0.09 -0.10 -0.04 1.67 1.64 3h1iA1 ARG 408 HG3 0.02 -0.09 -0.14 -0.04 1.67 1.42 3h1iA1 ARG 408 HD2 0.02 0.09 -0.12 -0.04 3.22 3.17 3h1iA1 ARG 408 HD3 0.02 0.01 -0.27 -0.04 3.22 2.93 3h1iA1 ASP 409 H -0.00 0.55 0.10 -0.55 8.40 8.51 3h1iA1 ASP 409 HA -0.03 -0.01 0.39 -0.75 4.63 4.23 3h1iA1 ASP 409 HB2 -0.00 0.07 0.19 -0.04 2.71 2.93 3h1iA1 ASP 409 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.62 3h1iA1 VAL 410 H 0.01 0.80 -0.08 -0.55 8.24 8.41 3h1iA1 VAL 410 HA 0.05 -0.00 0.42 -0.75 4.13 3.84 3h1iA1 VAL 410 HB -0.00 0.05 0.05 -0.04 2.12 2.18 3h1iA1 VAL 410 HG13 0.04 -0.03 -0.12 -0.04 0.97 0.81 3h1iA1 VAL 410 HG23 0.03 0.09 -0.00 -0.04 0.95 1.02 3h1iA1 CYS 411 H -0.03 0.84 0.09 -0.55 8.50 8.86 3h1iA1 CYS 411 HA -0.21 -0.02 0.43 -0.75 4.58 4.03 3h1iA1 CYS 411 HB2 -0.03 0.14 0.01 -0.04 2.97 3.06 3h1iA1 CYS 411 HB3 -0.11 -0.05 -0.06 -0.04 2.97 2.71 3h1iA1 SER 412 H -0.02 0.83 0.01 -0.55 8.46 8.74 3h1iA1 SER 412 HA 0.07 -0.08 0.48 -0.75 4.49 4.20 3h1iA1 SER 412 HB2 -0.05 0.10 0.20 -0.04 3.95 4.17 3h1iA1 SER 412 HB3 -0.07 -0.07 0.08 -0.04 3.93 3.83 3h1iA1 LYS 413 H -0.06 0.82 -0.03 -0.55 8.42 8.60 3h1iA1 LYS 413 HA -0.17 -0.07 0.35 -0.75 4.32 3.68 3h1iA1 LYS 413 HB2 -0.10 0.10 0.20 -0.04 1.87 2.03 3h1iA1 LYS 413 HB3 -0.11 0.27 0.26 -0.04 1.79 2.17 3h1iA1 LYS 413 HG2 -0.79 0.02 -0.10 -0.04 1.46 0.56 3h1iA1 LYS 413 HG3 -0.26 -0.06 0.05 -0.04 1.46 1.16 3h1iA1 LYS 413 HD2 -0.06 -0.05 -0.01 -0.04 1.69 1.52 3h1iA1 LYS 413 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 3h1iA1 LYS 413 HE2 -0.24 0.02 -0.02 -0.04 2.99 2.72 3h1iA1 LYS 413 HE3 -0.14 -0.00 -0.00 -0.04 2.99 2.81 3h1iA1 TYR 414 H -0.01 0.30 -0.30 -0.55 8.29 7.73 3h1iA1 TYR 414 HA -0.15 0.20 0.92 -0.75 4.56 4.77 3h1iA1 TYR 414 HB2 -0.45 -0.04 0.03 -0.04 3.06 2.56 3h1iA1 TYR 414 HB3 -0.33 0.02 0.06 -0.04 2.98 2.69 3h1iA1 TYR 414 HD2 -0.19 0.34 0.04 -0.04 7.15 7.29 3h1iA1 TYR 414 HE2 -0.09 -0.05 -0.05 -0.04 6.85 6.61 3h1iA1 ILE 415 H -0.13 0.78 0.18 -0.55 8.25 8.52 3h1iA1 ILE 415 HA -0.30 0.16 1.05 -0.75 4.18 4.33 3h1iA1 ILE 415 HB -0.23 -0.02 -0.05 -0.04 1.89 1.54 3h1iA1 ILE 415 HG12 -0.78 -0.02 -0.17 -0.04 1.49 0.47 3h1iA1 ILE 415 HG13 -0.41 0.22 0.10 -0.04 1.21 1.07 3h1iA1 ILE 415 HG23 -0.85 -0.03 -0.06 -0.04 0.93 -0.05 3h1iA1 ILE 415 HD13 -0.67 -0.05 -0.06 -0.04 0.88 0.06 3h1iA1 TYR 416 H 0.07 0.30 0.23 -0.55 8.29 8.34 3h1iA1 TYR 416 HA 0.03 0.12 0.53 -0.75 4.56 4.48 3h1iA1 TYR 416 HB2 -0.01 -0.08 0.23 -0.04 3.06 3.15 3h1iA1 TYR 416 HB3 -0.02 0.05 0.10 -0.04 2.98 3.06 3h1iA1 TYR 416 HD2 0.05 0.02 -0.14 -0.04 7.15 7.04 3h1iA1 TYR 416 HE2 0.12 -0.07 -0.00 -0.04 6.85 6.86 3h1iA1 ASP 417 H -0.32 0.53 0.30 -0.55 8.40 8.36 3h1iA1 ASP 417 HA 0.03 0.01 0.26 -0.75 4.63 4.17 3h1iA1 ASP 417 HB2 0.12 -0.09 -0.11 -0.04 2.71 2.58 3h1iA1 ASP 417 HB3 0.12 0.12 0.03 -0.04 2.70 2.93 3h1iA1 LYS 418 H 0.00 0.32 -0.29 -0.55 8.42 7.90 3h1iA1 LYS 418 HA 0.05 0.10 0.79 -0.75 4.32 4.50 3h1iA1 LYS 418 HB2 -0.01 0.05 -0.09 -0.04 1.87 1.78 3h1iA1 LYS 418 HB3 0.06 -0.05 -0.04 -0.04 1.79 1.72 3h1iA1 LYS 418 HG2 -0.01 0.17 -0.52 -0.04 1.46 1.07 3h1iA1 LYS 418 HG3 -0.05 0.19 -0.25 -0.04 1.46 1.31 3h1iA1 LYS 418 HD2 0.01 -0.10 0.02 -0.04 1.69 1.58 3h1iA1 LYS 418 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 3h1iA1 LYS 418 HE2 -0.04 0.10 -0.06 -0.04 2.99 2.95 3h1iA1 LYS 418 HE3 -0.10 0.08 0.04 -0.04 2.99 2.98 3h1iA1 CYS 419 H 0.10 0.10 0.14 -0.55 8.50 8.29 3h1iA1 CYS 419 HA 0.17 0.10 0.58 -0.75 4.58 4.68 3h1iA1 CYS 419 HB2 0.10 -0.07 0.21 -0.04 2.97 3.16 3h1iA1 CYS 419 HB3 0.17 0.04 0.06 -0.04 2.97 3.20 3h1iA1 PRO 420 HA 0.26 0.22 0.92 -0.51 4.44 5.33 3h1iA1 PRO 420 HB2 0.15 -0.04 0.07 -0.04 2.28 2.42 3h1iA1 PRO 420 HB3 0.16 0.07 -0.07 -0.04 2.02 2.14 3h1iA1 PRO 420 HG2 -0.06 -0.08 -0.17 -0.04 2.03 1.68 3h1iA1 PRO 420 HG3 0.03 0.06 -0.08 -0.04 2.03 2.00 3h1iA1 PRO 420 HD2 0.03 -0.06 0.17 -0.04 3.68 3.78 3h1iA1 PRO 420 HD3 0.07 0.48 0.25 -0.04 3.65 4.42 3h1iA1 ALA 421 H 0.20 0.73 0.44 -0.55 8.40 9.23 3h1iA1 ALA 421 HA 0.04 0.27 1.08 -0.75 4.34 4.97 3h1iA1 ALA 421 HB3 0.02 -0.01 0.07 -0.04 1.41 1.46 3h1iA1 LEU 422 H 0.07 0.69 0.52 -0.55 8.37 9.10 3h1iA1 LEU 422 HA -0.02 0.35 1.21 -0.75 4.35 5.14 3h1iA1 LEU 422 HB2 0.03 0.03 -0.13 -0.04 1.64 1.53 3h1iA1 LEU 422 HB3 0.10 -0.13 0.05 -0.04 1.64 1.63 3h1iA1 LEU 422 HG -0.00 -0.02 -0.31 -0.04 1.64 1.26 3h1iA1 LEU 422 HD13 -0.05 0.07 -0.03 -0.04 0.93 0.88 3h1iA1 LEU 422 HD23 0.02 -0.03 -0.19 -0.04 0.89 0.66 3h1iA1 ALA 423 H -0.05 0.64 0.37 -0.55 8.40 8.82 3h1iA1 ALA 423 HA -0.01 0.23 1.03 -0.75 4.34 4.84 3h1iA1 ALA 423 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.36 3h1iA1 ALA 424 H -0.00 0.63 0.38 -0.55 8.40 8.86 3h1iA1 ALA 424 HA -0.00 0.37 1.23 -0.75 4.34 5.18 3h1iA1 ALA 424 HB3 0.00 -0.03 0.02 -0.04 1.41 1.36 3h1iA1 VAL 425 H 0.06 0.57 0.36 -0.55 8.24 8.67 3h1iA1 VAL 425 HA 0.08 0.46 0.97 -0.75 4.13 4.89 3h1iA1 VAL 425 HB 0.07 -0.09 0.04 -0.04 2.12 2.11 3h1iA1 VAL 425 HG13 0.08 -0.00 -0.05 -0.04 0.97 0.96 3h1iA1 VAL 425 HG23 0.18 0.01 -0.35 -0.04 0.95 0.75 3h1iA1 GLY 426 H 0.06 0.36 0.28 -0.55 8.43 8.58 3h1iA1 GLY 426 HA2 0.06 0.10 0.35 -0.51 4.01 4.01 3h1iA1 GLY 426 HA3 0.09 0.27 0.97 -0.51 4.01 4.83 3h1iA1 PRO 427 HA 0.03 -0.06 0.44 -0.51 4.44 4.34 3h1iA1 PRO 427 HB2 0.03 -0.04 0.29 -0.04 2.28 2.53 3h1iA1 PRO 427 HB3 0.04 0.12 0.28 -0.04 2.02 2.41 3h1iA1 PRO 427 HG2 0.05 -0.10 0.05 -0.04 2.03 1.99 3h1iA1 PRO 427 HG3 0.05 0.38 0.01 -0.04 2.03 2.43 3h1iA1 PRO 427 HD2 0.08 0.14 -0.26 -0.04 3.68 3.60 3h1iA1 PRO 427 HD3 0.06 0.20 0.05 -0.04 3.65 3.92 3h1iA1 ILE 428 H 0.03 0.36 -0.26 -0.55 8.25 7.84 3h1iA1 ILE 428 HA 0.04 0.12 0.40 -0.75 4.18 3.99 3h1iA1 ILE 428 HB 0.03 0.05 0.04 -0.04 1.89 1.97 3h1iA1 ILE 428 HG12 0.03 0.00 -0.06 -0.04 1.49 1.42 3h1iA1 ILE 428 HG13 0.02 0.04 -0.25 -0.04 1.21 0.99 3h1iA1 ILE 428 HG23 0.04 -0.02 -0.33 -0.04 0.93 0.57 3h1iA1 ILE 428 HD13 0.02 -0.01 -0.32 -0.04 0.88 0.54 3h1iA1 GLU 429 H 0.02 0.09 -0.42 -0.55 8.60 7.74 3h1iA1 GLU 429 HA 0.02 0.04 0.20 -0.75 4.29 3.79 3h1iA1 GLU 429 HB2 0.01 -0.06 0.06 -0.04 2.09 2.07 3h1iA1 GLU 429 HB3 0.01 0.01 0.05 -0.04 1.99 2.03 3h1iA1 GLU 429 HG2 0.01 0.03 -0.15 -0.04 2.34 2.19 3h1iA1 GLU 429 HG3 0.01 0.01 0.00 -0.04 2.34 2.32 3h1iA1 GLN 430 H 0.02 0.13 -0.20 -0.55 8.47 7.87 3h1iA1 GLN 430 HA 0.01 0.03 0.21 -0.75 4.36 3.84 3h1iA1 GLN 430 HB2 0.01 0.10 0.15 -0.04 2.15 2.37 3h1iA1 GLN 430 HB3 0.02 -0.07 0.05 -0.04 2.02 1.99 3h1iA1 GLN 430 HG2 -0.00 -0.04 -0.12 -0.04 2.40 2.19 3h1iA1 GLN 430 HG3 -0.01 0.03 0.02 -0.04 2.39 2.39 3h1iA1 GLN 430 HE21 -0.02 0.57 -0.15 -0.04 6.97 7.33 3h1iA1 GLN 430 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.63 3h1iA1 LEU 431 H 0.04 0.20 -0.19 -0.55 8.37 7.87 3h1iA1 LEU 431 HA 0.03 0.03 0.57 -0.75 4.35 4.22 3h1iA1 LEU 431 HB2 0.08 -0.05 -0.12 -0.04 1.64 1.52 3h1iA1 LEU 431 HB3 0.06 -0.01 0.04 -0.04 1.64 1.69 3h1iA1 LEU 431 HG 0.04 0.07 -0.69 -0.04 1.64 1.01 3h1iA1 LEU 431 HD13 0.08 -0.00 -0.15 -0.04 0.93 0.82 3h1iA1 LEU 431 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.73 3h1iA1 LEU 432 H 0.02 0.19 0.16 -0.55 8.37 8.19 3h1iA1 LEU 432 HA 0.03 0.13 0.59 -0.75 4.35 4.35 3h1iA1 LEU 432 HB2 0.01 0.15 -0.36 -0.04 1.64 1.40 3h1iA1 LEU 432 HB3 0.01 -0.05 -0.08 -0.04 1.64 1.48 3h1iA1 LEU 432 HG 0.02 0.06 0.12 -0.04 1.64 1.80 3h1iA1 LEU 432 HD13 0.01 0.08 -0.04 -0.04 0.93 0.94 3h1iA1 LEU 432 HD23 0.02 -0.11 0.04 -0.04 0.89 0.81 3h1iA1 ASP 433 H 0.03 0.15 0.07 -0.55 8.40 8.11 3h1iA1 ASP 433 HA 0.06 -0.01 0.43 -0.75 4.63 4.36 3h1iA1 ASP 433 HB2 0.03 0.08 -0.04 -0.04 2.71 2.75 3h1iA1 ASP 433 HB3 0.03 0.16 0.09 -0.04 2.70 2.94 3h1iA1 TYR 434 H 0.17 0.17 0.11 -0.55 8.29 8.19 3h1iA1 TYR 434 HA 0.02 0.14 0.35 -0.75 4.56 4.31 3h1iA1 TYR 434 HB2 -0.00 0.02 0.06 -0.04 3.06 3.10 3h1iA1 TYR 434 HB3 0.00 -0.04 0.08 -0.04 2.98 2.99 3h1iA1 TYR 434 HD2 0.00 -0.06 -0.30 -0.04 7.15 6.76 3h1iA1 TYR 434 HE2 -0.00 0.13 -0.12 -0.04 6.85 6.82 3h1iA1 ASN 435 H 0.18 0.05 -0.11 -0.55 8.53 8.10 3h1iA1 ASN 435 HA 0.18 0.11 0.32 -0.75 4.76 4.62 3h1iA1 ASN 435 HB2 0.07 -0.10 0.04 -0.04 2.88 2.85 3h1iA1 ASN 435 HB3 0.07 0.09 -0.12 -0.04 2.79 2.78 3h1iA1 ASN 435 HD21 0.05 0.05 0.02 -0.04 7.03 7.11 3h1iA1 ASN 435 HD22 0.06 -0.06 0.03 -0.04 7.74 7.73 3h1iA1 ARG 436 H 0.04 0.05 -0.40 -0.55 8.46 7.60 3h1iA1 ARG 436 HA 0.01 0.05 0.44 -0.75 4.34 4.09 3h1iA1 ARG 436 HB2 0.01 0.31 0.22 -0.04 1.90 2.40 3h1iA1 ARG 436 HB3 0.00 0.01 -0.01 -0.04 1.80 1.76 3h1iA1 ARG 436 HG2 0.02 -0.13 -0.02 -0.04 1.67 1.50 3h1iA1 ARG 436 HG3 0.01 0.02 -0.01 -0.04 1.67 1.64 3h1iA1 ARG 436 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 3h1iA1 ARG 436 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 3h1iA1 ILE 437 H -0.06 0.39 -0.10 -0.55 8.25 7.93 3h1iA1 ILE 437 HA -0.04 0.01 0.30 -0.75 4.18 3.69 3h1iA1 ILE 437 HB -0.35 0.03 0.09 -0.04 1.89 1.61 3h1iA1 ILE 437 HG12 -0.02 -0.05 -0.09 -0.04 1.49 1.29 3h1iA1 ILE 437 HG13 -0.04 0.40 -0.04 -0.04 1.21 1.48 3h1iA1 ILE 437 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.63 3h1iA1 ILE 437 HD13 -0.02 -0.05 -0.25 -0.04 0.88 0.53 3h1iA1 ARG 438 H -0.23 0.97 -0.12 -0.55 8.46 8.53 3h1iA1 ARG 438 HA -0.13 0.06 0.31 -0.75 4.34 3.83 3h1iA1 ARG 438 HB2 -0.10 -0.05 -0.00 -0.04 1.90 1.70 3h1iA1 ARG 438 HB3 0.06 0.11 0.15 -0.04 1.80 2.08 3h1iA1 ARG 438 HG2 0.19 -0.08 -0.07 -0.04 1.67 1.68 3h1iA1 ARG 438 HG3 0.15 -0.00 -0.24 -0.04 1.67 1.54 3h1iA1 ARG 438 HD2 0.05 0.09 0.03 -0.04 3.22 3.35 3h1iA1 ARG 438 HD3 0.19 -0.05 0.01 -0.04 3.22 3.33 3h1iA1 SER 439 H 0.01 0.56 -0.09 -0.55 8.46 8.39 3h1iA1 SER 439 HA 0.00 -0.04 0.33 -0.75 4.49 4.03 3h1iA1 SER 439 HB2 -0.03 0.16 0.10 -0.04 3.95 4.14 3h1iA1 SER 439 HB3 -0.08 -0.06 0.08 -0.04 3.93 3.83 3h1iA1 GLY 440 H -0.07 0.39 -0.84 -0.55 8.43 7.37 3h1iA1 GLY 440 HA2 -0.10 0.03 0.47 -0.51 4.01 3.90 3h1iA1 GLY 440 HA3 -0.03 -0.05 0.30 -0.51 4.01 3.72 3h1iA1 MET 441 H -0.14 0.34 -0.60 -0.55 8.47 7.53 3h1iA1 MET 441 HA 0.02 0.14 0.86 -0.75 4.52 4.79 3h1iA1 MET 441 HB2 0.09 0.03 0.11 -0.04 2.15 2.33 3h1iA1 MET 441 HB3 0.00 -0.14 0.27 -0.04 2.03 2.12 3h1iA1 MET 441 HG2 0.02 0.15 0.03 -0.04 2.63 2.79 3h1iA1 MET 441 HG3 0.05 0.05 0.10 -0.04 2.56 2.72 3h1iA1 MET 441 HE3 0.06 0.02 0.02 -0.04 2.10 2.16 3h1iA1 TYR 442 H -0.44 0.44 -0.07 -0.55 8.29 7.68 3h1iA1 TYR 442 HA -0.54 0.04 0.60 -0.75 4.56 3.90 3h1iA1 TYR 442 HB2 -0.07 -0.07 0.05 -0.04 3.06 2.92 3h1iA1 TYR 442 HB3 -0.59 0.04 -0.09 -0.04 2.98 2.31 3h1iA1 TYR 442 HD2 -0.02 -0.02 -0.21 -0.04 7.15 6.86 3h1iA1 TYR 442 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.72 3h1iA1 TRP 443 H 0.58 0.07 0.01 -0.55 7.97 8.09 3h1iA1 TRP 443 HA 0.19 -0.07 0.15 -0.75 4.62 4.13 3h1iA1 TRP 443 HB2 0.19 -0.03 -0.37 -0.04 3.23 2.98 3h1iA1 TRP 443 HB3 0.02 0.12 0.24 -0.04 3.23 3.57 3h1iA1 TRP 443 HD1 0.06 0.01 -0.00 -0.04 7.22 7.25 3h1iA1 TRP 443 HE1 0.05 -0.03 -0.01 -0.04 10.20 10.17 3h1iA1 TRP 443 HE3 0.17 -0.02 0.03 -0.04 7.59 7.72 3h1iA1 TRP 443 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.41 3h1iA1 TRP 443 HZ3 0.06 0.02 -0.00 -0.04 7.13 7.16 3h1iA1 TRP 443 HH2 0.03 -0.01 -0.01 -0.04 7.19 7.16 3h1iA1 ILE 444 H 0.10 -0.00 -0.05 -0.55 8.25 7.75