============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 82 rings ring int. center anis. iso. TYR 1 0.840 82.845 101.892 21.581 -99.200 -91.000 PHE 5 1.000 78.968 96.859 29.122 -99.200 -91.000 PHE 33 1.000 93.335 102.879 40.776 -99.200 -91.000 TRP 39 1.040 85.716 95.699 31.921 -99.200 -91.000 TRP6 39 1.020 87.296 95.911 30.168 -99.200 -91.000 PHE 40 1.000 77.357 100.994 32.916 -99.200 -91.000 TYR 49 0.840 85.535 115.585 54.643 -99.200 -91.000 PHE 59 1.000 77.125 104.202 67.079 -99.200 -91.000 TRP 64 1.040 67.474 101.273 60.286 -99.200 -91.000 TRP6 64 1.020 68.288 100.825 58.120 -99.200 -91.000 PHE 65 1.000 71.528 94.833 58.117 -99.200 -91.000 PHE 66 1.000 73.324 95.465 67.862 -99.200 -91.000 TRP 71 1.040 62.067 91.525 65.848 -99.200 -91.000 TRP6 71 1.020 61.463 90.725 67.981 -99.200 -91.000 PHE 72 1.000 64.663 90.984 59.964 -99.200 -91.000 TRP 73 1.040 71.113 86.672 63.342 -99.200 -91.000 TRP6 73 1.020 71.599 84.421 62.861 -99.200 -91.000 TYR 74 0.840 63.329 86.789 70.675 -99.200 -91.000 TRP 78 1.040 69.048 83.696 69.603 -99.200 -91.000 TRP6 78 1.020 69.764 85.892 69.076 -99.200 -91.000 PHE 83 1.000 69.435 86.026 59.450 -99.200 -91.000 PHE 88 1.000 64.125 88.296 50.467 -99.200 -91.000 PHE 89 1.000 58.678 83.892 53.827 -99.200 -91.000 PHE 90 1.000 63.666 85.809 60.123 -99.200 -91.000 TYR 99 0.840 51.871 99.437 73.885 -99.200 -91.000 PHE 103 1.000 59.263 108.300 72.384 -99.200 -91.000 TRP 113 1.040 58.939 100.094 63.804 -99.200 -91.000 TRP6 113 1.020 58.151 102.280 64.082 -99.200 -91.000 PHE 118 1.000 67.812 108.395 68.675 -99.200 -91.000 PHE 119 1.000 70.370 103.561 67.456 -99.200 -91.000 PHE 121 1.000 64.614 112.430 62.779 -99.200 -91.000 TRP 125 1.040 66.176 113.870 59.372 -99.200 -91.000 TRP6 125 1.020 65.676 115.644 57.922 -99.200 -91.000 TRP 127 1.040 74.453 110.189 53.030 -99.200 -91.000 TRP6 127 1.020 76.323 108.835 53.531 -99.200 -91.000 TRP 128 1.040 69.333 117.226 53.592 -99.200 -91.000 TRP6 128 1.020 69.593 119.180 54.867 -99.200 -91.000 TYR 132 0.840 74.014 123.408 52.873 -99.200 -91.000 HIS 143 0.900 71.895 123.087 42.046 -99.200 -91.000 TRP 146 1.040 68.218 123.328 47.938 -99.200 -91.000 TRP6 146 1.020 68.237 123.537 50.307 -99.200 -91.000 PHE 148 1.000 69.413 112.175 51.441 -99.200 -91.000 TRP 153 1.040 57.203 115.378 51.118 -99.200 -91.000 TRP6 153 1.020 56.217 116.169 53.098 -99.200 -91.000 TRP 155 1.040 62.983 107.801 56.116 -99.200 -91.000 TRP6 155 1.020 63.928 109.505 57.418 -99.200 -91.000 PHE 160 1.000 60.775 109.073 61.538 -99.200 -91.000 TRP 169 1.040 55.354 105.910 68.020 -99.200 -91.000 TRP6 169 1.020 56.181 107.536 66.512 -99.200 -91.000 TYR 175 0.840 62.387 99.718 60.673 -99.200 -91.000 PHE 178 1.000 58.837 88.011 50.687 -99.200 -91.000 HIS 180 0.900 59.274 97.120 51.866 -99.200 -91.000 TRP 183 1.040 52.516 99.890 56.343 -99.200 -91.000 TRP6 183 1.020 52.726 101.767 54.923 -99.200 -91.000 PHE 187 1.000 48.808 104.428 53.174 -99.200 -91.000 HIS 191 0.900 44.645 104.845 53.896 -99.200 -91.000 PHE 195 1.000 46.321 101.467 40.409 -99.200 -91.000 TYR 196 0.840 39.276 104.629 42.079 -99.200 -91.000 PHE 199 1.000 48.693 115.901 45.368 -99.200 -91.000 HIS 200 0.900 49.924 105.317 43.889 -99.200 -91.000 PHE 206 1.000 55.631 114.746 38.108 -99.200 -91.000 TYR 208 0.840 54.564 104.330 34.825 -99.200 -91.000 PHE 214 1.000 69.795 109.272 34.012 -99.200 -91.000 HIS 217 0.900 70.969 114.119 29.742 -99.200 -91.000 PHE 227 1.000 79.069 114.529 16.848 -99.200 -91.000 PHE 249 1.000 66.784 112.181 18.100 -99.200 -91.000 TRP 250 1.040 65.917 114.568 22.263 -99.200 -91.000 TRP6 250 1.020 64.178 112.973 22.153 -99.200 -91.000 TRP 252 1.040 65.654 119.138 12.912 -99.200 -91.000 TRP6 252 1.020 67.457 118.254 11.704 -99.200 -91.000 PHE 256 1.000 59.388 119.635 24.034 -99.200 -91.000 HIS 264 0.900 72.549 118.026 32.682 -99.200 -91.000 TRP 266 1.040 63.283 120.248 30.503 -99.200 -91.000 TRP6 266 1.020 60.982 120.413 30.835 -99.200 -91.000 TRP 269 1.040 62.668 121.588 39.081 -99.200 -91.000 TRP6 269 1.020 61.559 121.753 41.140 -99.200 -91.000 TRP 292 1.040 43.296 108.609 48.592 -99.200 -91.000 TRP6 292 1.020 43.444 110.926 48.324 -99.200 -91.000 TYR 293 0.840 34.277 104.632 44.287 -99.200 -91.000 TRP 295 1.040 39.136 113.860 47.736 -99.200 -91.000 TRP6 295 1.020 40.142 114.142 45.618 -99.200 -91.000 HIS 299 0.900 38.550 116.717 42.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aigM1 TYR 3 HA 0.00 -0.08 0.21 -0.75 4.56 3.95 1aigM1 TYR 3 HB2 0.00 0.02 0.07 -0.04 3.06 3.11 1aigM1 TYR 3 HB3 -0.01 0.03 0.00 -0.04 2.98 2.96 1aigM1 TYR 3 HD2 0.01 0.05 0.03 -0.04 7.15 7.20 1aigM1 TYR 3 HE2 0.04 0.15 0.05 -0.04 6.85 7.05 1aigM1 GLN 4 H -0.37 -0.07 0.16 -0.55 8.47 7.65 1aigM1 GLN 4 HA -0.21 0.28 0.87 -0.75 4.36 4.54 1aigM1 GLN 4 HB2 -0.12 -0.10 0.08 -0.04 2.15 1.97 1aigM1 GLN 4 HB3 -0.14 0.03 0.03 -0.04 2.02 1.90 1aigM1 GLN 4 HG2 -0.04 0.03 -0.35 -0.04 2.40 2.00 1aigM1 GLN 4 HG3 -0.03 -0.03 -0.05 -0.04 2.39 2.24 1aigM1 GLN 4 HE21 -0.05 -0.04 0.03 -0.04 6.97 6.86 1aigM1 GLN 4 HE22 -0.06 0.26 0.03 -0.04 7.69 7.88 1aigM1 ASN 5 H -1.45 -0.03 0.15 -0.55 8.53 6.64 1aigM1 ASN 5 HA -0.64 0.06 0.25 -0.75 4.76 3.67 1aigM1 ASN 5 HB2 -0.41 -0.02 -0.33 -0.04 2.88 2.07 1aigM1 ASN 5 HB3 -0.26 0.14 0.31 -0.04 2.79 2.94 1aigM1 ASN 5 HD21 -0.05 -0.05 -0.00 -0.04 7.03 6.89 1aigM1 ASN 5 HD22 -0.12 0.01 0.04 -0.04 7.74 7.63 1aigM1 ILE 6 H -0.21 -0.07 -0.05 -0.55 8.25 7.38 1aigM1 ILE 6 HA -0.24 0.15 0.64 -0.75 4.18 3.98 1aigM1 ILE 6 HB -0.10 -0.07 0.09 -0.04 1.89 1.76 1aigM1 ILE 6 HG12 -0.13 -0.11 -0.12 -0.04 1.49 1.09 1aigM1 ILE 6 HG13 -0.07 -0.00 -0.02 -0.04 1.21 1.08 1aigM1 ILE 6 HG23 -0.42 0.01 -0.05 -0.04 0.93 0.42 1aigM1 ILE 6 HD13 -0.13 0.03 -0.09 -0.04 0.88 0.65 1aigM1 PHE 7 H 0.16 -0.02 0.10 -0.55 8.34 8.03 1aigM1 PHE 7 HA 0.23 0.40 0.95 -0.75 4.62 5.45 1aigM1 PHE 7 HB2 0.14 -0.13 0.06 -0.04 3.15 3.18 1aigM1 PHE 7 HB3 0.22 0.12 0.06 -0.04 3.06 3.42 1aigM1 PHE 7 HD2 0.22 0.05 -0.14 -0.04 7.28 7.37 1aigM1 PHE 7 HE2 0.05 -0.03 -0.07 -0.04 7.38 7.29 1aigM1 PHE 7 HZ -0.03 -0.03 -0.05 -0.04 7.32 7.17 1aigM1 SER 8 H 0.43 0.60 0.18 -0.55 8.46 9.12 1aigM1 SER 8 HA 0.33 -0.03 0.50 -0.75 4.49 4.53 1aigM1 SER 8 HB2 0.26 0.10 0.05 -0.04 3.95 4.32 1aigM1 SER 8 HB3 0.16 -0.07 -0.10 -0.04 3.93 3.88 1aigM1 GLN 9 H 0.14 0.06 0.17 -0.55 8.47 8.29 1aigM1 GLN 9 HA 0.12 0.17 0.70 -0.75 4.36 4.61 1aigM1 GLN 9 HB2 -0.17 -0.05 0.17 -0.04 2.15 2.05 1aigM1 GLN 9 HB3 -0.10 0.01 -0.04 -0.04 2.02 1.85 1aigM1 GLN 9 HG2 -0.16 0.04 0.04 -0.04 2.40 2.29 1aigM1 GLN 9 HG3 -0.80 -0.01 0.06 -0.04 2.39 1.59 1aigM1 GLN 9 HE21 -0.18 0.01 0.02 -0.04 6.97 6.78 1aigM1 GLN 9 HE22 -0.14 0.01 0.03 -0.04 7.69 7.54 1aigM1 VAL 10 H 0.06 0.10 0.05 -0.55 8.24 7.90 1aigM1 VAL 10 HA 0.12 0.13 0.77 -0.75 4.13 4.40 1aigM1 VAL 10 HB 0.02 0.03 -0.06 -0.04 2.12 2.07 1aigM1 VAL 10 HG13 -0.00 -0.02 0.02 -0.04 0.97 0.93 1aigM1 VAL 10 HG23 0.01 0.01 -0.14 -0.04 0.95 0.78 1aigM1 GLN 11 H -0.03 0.16 0.05 -0.55 8.47 8.10 1aigM1 GLN 11 HA -0.11 0.15 0.81 -0.75 4.36 4.46 1aigM1 GLN 11 HB2 -0.46 0.00 0.04 -0.04 2.15 1.69 1aigM1 GLN 11 HB3 -0.26 -0.04 -0.08 -0.04 2.02 1.61 1aigM1 GLN 11 HG2 -0.22 -0.02 0.03 -0.04 2.40 2.15 1aigM1 GLN 11 HG3 -0.37 0.15 -0.10 -0.04 2.39 2.03 1aigM1 GLN 11 HE21 -0.29 -0.11 -0.07 -0.04 6.97 6.46 1aigM1 GLN 11 HE22 -0.22 0.01 -0.11 -0.04 7.69 7.34 1aigM1 VAL 12 H -0.08 0.27 0.17 -0.55 8.24 8.05 1aigM1 VAL 12 HA -0.06 0.10 0.75 -0.75 4.13 4.16 1aigM1 VAL 12 HB -0.03 0.03 0.04 -0.04 2.12 2.12 1aigM1 VAL 12 HG13 -0.03 -0.00 -0.12 -0.04 0.97 0.77 1aigM1 VAL 12 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.75 1aigM1 ARG 13 H -0.09 0.21 0.13 -0.55 8.46 8.16 1aigM1 ARG 13 HA -0.09 0.18 0.93 -0.75 4.34 4.61 1aigM1 ARG 13 HB2 -0.20 -0.04 -0.09 -0.04 1.90 1.53 1aigM1 ARG 13 HB3 -0.21 0.00 -0.00 -0.04 1.80 1.54 1aigM1 ARG 13 HG2 -0.37 0.32 0.02 -0.04 1.67 1.59 1aigM1 ARG 13 HG3 -0.30 -0.07 0.09 -0.04 1.67 1.34 1aigM1 ARG 13 HD2 -0.64 -0.01 -0.07 -0.04 3.22 2.47 1aigM1 ARG 13 HD3 -2.15 0.01 -0.05 -0.04 3.22 0.99 1aigM1 GLY 14 H -0.07 0.14 0.08 -0.55 8.43 8.04 1aigM1 GLY 14 HA2 -0.06 0.17 0.70 -0.51 4.01 4.31 1aigM1 GLY 14 HA3 -0.03 0.04 0.34 -0.51 4.01 3.86 1aigM1 PRO 15 HA 0.02 0.01 0.53 -0.51 4.44 4.50 1aigM1 PRO 15 HB2 0.02 0.02 -0.02 -0.04 2.28 2.25 1aigM1 PRO 15 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 1aigM1 PRO 15 HG2 -0.00 0.04 0.07 -0.04 2.03 2.09 1aigM1 PRO 15 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1aigM1 PRO 15 HD2 -0.01 0.10 0.19 -0.04 3.68 3.92 1aigM1 PRO 15 HD3 -0.03 0.14 0.15 -0.04 3.65 3.87 1aigM1 ALA 16 H 0.13 0.09 0.14 -0.55 8.40 8.22 1aigM1 ALA 16 HA 0.24 0.03 0.46 -0.75 4.34 4.32 1aigM1 ALA 16 HB3 0.12 0.02 0.08 -0.04 1.41 1.60 1aigM1 ASP 17 H 0.06 0.16 0.15 -0.55 8.40 8.23 1aigM1 ASP 17 HA 0.02 0.03 0.67 -0.75 4.63 4.60 1aigM1 ASP 17 HB2 0.04 0.09 0.10 -0.04 2.71 2.89 1aigM1 ASP 17 HB3 0.02 0.02 0.22 -0.04 2.70 2.92 1aigM1 LEU 18 H 0.01 0.24 0.14 -0.55 8.37 8.20 1aigM1 LEU 18 HA -0.01 0.11 0.35 -0.75 4.35 4.05 1aigM1 LEU 18 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.67 1aigM1 LEU 18 HB3 -0.00 0.04 0.03 -0.04 1.64 1.66 1aigM1 LEU 18 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 1aigM1 LEU 18 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1aigM1 LEU 18 HD23 -0.01 0.00 -0.03 -0.04 0.89 0.82 1aigM1 GLY 19 H -0.00 -0.05 -0.25 -0.55 8.43 7.58 1aigM1 GLY 19 HA2 -0.01 -0.04 0.17 -0.51 4.01 3.62 1aigM1 GLY 19 HA3 -0.02 0.27 0.69 -0.51 4.01 4.44 1aigM1 MET 20 H -0.03 0.11 0.12 -0.55 8.47 8.13 1aigM1 MET 20 HA -0.02 0.04 0.58 -0.75 4.52 4.37 1aigM1 MET 20 HB2 -0.04 0.03 0.08 -0.04 2.15 2.18 1aigM1 MET 20 HB3 -0.03 -0.00 -0.01 -0.04 2.03 1.94 1aigM1 MET 20 HG2 -0.03 -0.03 0.03 -0.04 2.63 2.56 1aigM1 MET 20 HG3 -0.03 0.03 0.03 -0.04 2.56 2.54 1aigM1 MET 20 HE3 -0.02 -0.01 0.04 -0.04 2.10 2.07 1aigM1 THR 21 H -0.02 0.04 0.14 -0.55 8.28 7.89 1aigM1 THR 21 HA -0.01 0.23 0.83 -0.75 4.39 4.69 1aigM1 THR 21 HB -0.01 -0.09 0.20 -0.04 4.32 4.37 1aigM1 THR 21 HG23 -0.01 0.06 -0.05 -0.04 1.22 1.18 1aigM1 GLU 22 H -0.02 -0.01 0.13 -0.55 8.60 8.15 1aigM1 GLU 22 HA -0.03 0.01 0.35 -0.75 4.29 3.86 1aigM1 GLU 22 HB2 -0.05 -0.07 -0.37 -0.04 2.09 1.56 1aigM1 GLU 22 HB3 -0.05 0.12 0.37 -0.04 1.99 2.39 1aigM1 GLU 22 HG2 -0.05 0.18 0.01 -0.04 2.34 2.44 1aigM1 GLU 22 HG3 -0.04 0.01 0.01 -0.04 2.34 2.29 1aigM1 ASP 23 H -0.05 0.54 0.31 -0.55 8.40 8.65 1aigM1 ASP 23 HA -0.02 0.15 0.78 -0.75 4.63 4.79 1aigM1 ASP 23 HB2 -0.05 0.05 0.18 -0.04 2.71 2.85 1aigM1 ASP 23 HB3 -0.03 -0.08 0.18 -0.04 2.70 2.74 1aigM1 VAL 24 H -0.03 0.52 -0.15 -0.55 8.24 8.03 1aigM1 VAL 24 HA -0.05 -0.07 0.46 -0.75 4.13 3.72 1aigM1 VAL 24 HB -0.00 0.17 0.10 -0.04 2.12 2.34 1aigM1 VAL 24 HG13 0.07 -0.04 -0.26 -0.04 0.97 0.70 1aigM1 VAL 24 HG23 -0.12 0.00 -0.09 -0.04 0.95 0.71 1aigM1 ASN 25 H 0.17 0.09 0.16 -0.55 8.53 8.41 1aigM1 ASN 25 HA 0.05 0.11 0.59 -0.75 4.76 4.76 1aigM1 ASN 25 HB2 0.08 0.09 0.16 -0.04 2.88 3.17 1aigM1 ASN 25 HB3 0.19 -0.05 0.23 -0.04 2.79 3.11 1aigM1 ASN 25 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 1aigM1 ASN 25 HD22 0.03 0.02 0.05 -0.04 7.74 7.80 1aigM1 LEU 26 H 0.03 0.30 0.22 -0.55 8.37 8.37 1aigM1 LEU 26 HA 0.03 0.08 0.21 -0.75 4.35 3.91 1aigM1 LEU 26 HB2 0.00 -0.01 0.16 -0.04 1.64 1.75 1aigM1 LEU 26 HB3 -0.01 0.03 0.01 -0.04 1.64 1.63 1aigM1 LEU 26 HG 0.01 0.03 -0.00 -0.04 1.64 1.63 1aigM1 LEU 26 HD13 0.03 0.07 -0.07 -0.04 0.93 0.92 1aigM1 LEU 26 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1aigM1 ALA 27 H -0.03 0.02 -0.32 -0.55 8.40 7.52 1aigM1 ALA 27 HA -0.05 0.13 0.42 -0.75 4.34 4.08 1aigM1 ALA 27 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.34 1aigM1 ASN 28 H -0.17 0.26 -0.18 -0.55 8.53 7.89 1aigM1 ASN 28 HA -0.27 0.14 0.48 -0.75 4.76 4.37 1aigM1 ASN 28 HB2 -1.03 0.16 0.04 -0.04 2.88 2.01 1aigM1 ASN 28 HB3 -1.07 -0.14 -0.13 -0.04 2.79 1.41 1aigM1 ASN 28 HD21 -0.05 -0.03 0.05 -0.04 7.03 6.96 1aigM1 ASN 28 HD22 -0.07 -0.04 0.04 -0.04 7.74 7.64 1aigM1 ARG 29 H -0.14 0.22 -0.47 -0.55 8.46 7.52 1aigM1 ARG 29 HA -0.08 0.00 0.64 -0.75 4.34 4.15 1aigM1 ARG 29 HB2 0.05 -0.12 -0.03 -0.04 1.90 1.77 1aigM1 ARG 29 HB3 -0.02 0.12 0.05 -0.04 1.80 1.91 1aigM1 ARG 29 HG2 0.01 0.07 -0.06 -0.04 1.67 1.65 1aigM1 ARG 29 HG3 0.01 -0.05 -0.10 -0.04 1.67 1.49 1aigM1 ARG 29 HD2 0.05 -0.02 -0.19 -0.04 3.22 3.02 1aigM1 ARG 29 HD3 0.16 -0.13 -0.14 -0.04 3.22 3.07 1aigM1 SER 30 H -0.04 0.45 0.27 -0.55 8.46 8.60 1aigM1 SER 30 HA -0.05 0.15 0.68 -0.75 4.49 4.52 1aigM1 SER 30 HB2 -0.03 -0.10 0.20 -0.04 3.95 3.98 1aigM1 SER 30 HB3 -0.04 0.02 0.14 -0.04 3.93 4.01 1aigM1 GLY 31 H -0.03 0.07 0.13 -0.55 8.43 8.05 1aigM1 GLY 31 HA2 -0.02 0.16 0.66 -0.51 4.01 4.30 1aigM1 GLY 31 HA3 -0.02 0.02 0.31 -0.51 4.01 3.81 1aigM1 VAL 32 H -0.02 0.08 0.11 -0.55 8.24 7.86 1aigM1 VAL 32 HA -0.07 0.04 0.24 -0.75 4.13 3.59 1aigM1 VAL 32 HB -0.02 -0.03 0.07 -0.04 2.12 2.09 1aigM1 VAL 32 HG13 -0.18 0.11 -0.08 -0.04 0.97 0.78 1aigM1 VAL 32 HG23 -0.00 -0.02 0.02 -0.04 0.95 0.91 1aigM1 GLY 33 H -0.13 0.29 0.26 -0.55 8.43 8.30 1aigM1 GLY 33 HA2 -0.06 0.03 0.56 -0.51 4.01 4.02 1aigM1 GLY 33 HA3 -0.10 -0.03 0.35 -0.51 4.01 3.72 1aigM1 PRO 34 HA 0.03 0.08 0.56 -0.51 4.44 4.60 1aigM1 PRO 34 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 1aigM1 PRO 34 HB3 0.02 0.03 0.12 -0.04 2.02 2.16 1aigM1 PRO 34 HG2 -0.03 -0.00 -0.00 -0.04 2.03 1.95 1aigM1 PRO 34 HG3 -0.01 0.03 0.04 -0.04 2.03 2.06 1aigM1 PRO 34 HD2 -0.05 0.06 0.23 -0.04 3.68 3.89 1aigM1 PRO 34 HD3 -0.02 0.14 0.15 -0.04 3.65 3.87 1aigM1 PHE 35 H 0.22 0.19 0.13 -0.55 8.34 8.33 1aigM1 PHE 35 HA -0.02 0.27 0.81 -0.75 4.62 4.92 1aigM1 PHE 35 HB2 -0.03 -0.04 0.08 -0.04 3.15 3.12 1aigM1 PHE 35 HB3 -0.04 -0.02 -0.17 -0.04 3.06 2.78 1aigM1 PHE 35 HD2 -0.03 -0.08 -0.11 -0.04 7.28 7.02 1aigM1 PHE 35 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 1aigM1 PHE 35 HZ -0.02 -0.07 -0.05 -0.04 7.32 7.14 1aigM1 SER 36 H 0.05 0.69 0.18 -0.55 8.46 8.83 1aigM1 SER 36 HA 0.05 0.19 1.07 -0.75 4.49 5.05 1aigM1 SER 36 HB2 0.03 0.10 0.03 -0.04 3.95 4.08 1aigM1 SER 36 HB3 0.03 0.06 0.19 -0.04 3.93 4.18 1aigM1 THR 37 H 0.02 0.27 0.15 -0.55 8.28 8.17 1aigM1 THR 37 HA -0.25 0.11 0.43 -0.75 4.39 3.93 1aigM1 THR 37 HB 0.03 -0.00 0.14 -0.04 4.32 4.44 1aigM1 THR 37 HG23 0.15 0.02 -0.10 -0.04 1.22 1.24 1aigM1 LEU 38 H 0.07 0.04 -0.19 -0.55 8.37 7.74 1aigM1 LEU 38 HA 0.44 0.14 0.37 -0.75 4.35 4.54 1aigM1 LEU 38 HB2 0.13 -0.01 0.09 -0.04 1.64 1.81 1aigM1 LEU 38 HB3 0.10 -0.03 0.06 -0.04 1.64 1.72 1aigM1 LEU 38 HG 0.13 0.03 -0.11 -0.04 1.64 1.66 1aigM1 LEU 38 HD13 0.17 0.01 0.01 -0.04 0.93 1.08 1aigM1 LEU 38 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 1aigM1 LEU 39 H 0.06 0.05 -0.16 -0.55 8.37 7.78 1aigM1 LEU 39 HA 0.15 0.05 0.46 -0.75 4.35 4.25 1aigM1 LEU 39 HB2 0.04 0.12 0.12 -0.04 1.64 1.88 1aigM1 LEU 39 HB3 0.07 0.10 0.03 -0.04 1.64 1.81 1aigM1 LEU 39 HG 0.05 -0.13 0.04 -0.04 1.64 1.57 1aigM1 LEU 39 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 1aigM1 LEU 39 HD23 0.08 0.00 -0.02 -0.04 0.89 0.90 1aigM1 GLY 40 H -0.09 0.20 -0.56 -0.55 8.43 7.43 1aigM1 GLY 40 HA2 -0.05 0.26 0.13 -0.51 4.01 3.84 1aigM1 GLY 40 HA3 -0.25 -0.06 0.20 -0.51 4.01 3.39 1aigM1 TRP 41 H 0.06 0.31 -0.43 -0.55 7.97 7.37 1aigM1 TRP 41 HA 0.15 0.09 0.63 -0.75 4.62 4.74 1aigM1 TRP 41 HB2 0.14 0.08 0.08 -0.04 3.23 3.48 1aigM1 TRP 41 HB3 0.15 -0.05 0.08 -0.04 3.23 3.37 1aigM1 TRP 41 HD1 0.02 0.03 0.14 -0.04 7.22 7.37 1aigM1 TRP 41 HE1 0.00 -0.15 -0.18 -0.04 10.20 9.83 1aigM1 TRP 41 HE3 0.08 0.14 -0.02 -0.04 7.59 7.76 1aigM1 TRP 41 HZ2 -0.00 -0.06 -0.04 -0.04 7.44 7.29 1aigM1 TRP 41 HZ3 0.02 0.11 -0.15 -0.04 7.13 7.07 1aigM1 TRP 41 HH2 -0.00 -0.03 -0.01 -0.04 7.19 7.10 1aigM1 PHE 42 H 0.42 0.22 -0.15 -0.55 8.34 8.28 1aigM1 PHE 42 HA 0.20 0.23 1.01 -0.75 4.62 5.31 1aigM1 PHE 42 HB2 0.39 -0.05 -0.03 -0.04 3.15 3.42 1aigM1 PHE 42 HB3 0.17 0.01 0.10 -0.04 3.06 3.29 1aigM1 PHE 42 HD2 -0.17 0.04 -0.01 -0.04 7.28 7.09 1aigM1 PHE 42 HE2 -0.17 -0.04 0.01 -0.04 7.38 7.14 1aigM1 PHE 42 HZ -0.11 -0.04 0.01 -0.04 7.32 7.14 1aigM1 GLY 43 H 0.19 0.56 0.16 -0.55 8.43 8.79 1aigM1 GLY 43 HA2 -0.05 0.11 0.61 -0.51 4.01 4.17 1aigM1 GLY 43 HA3 0.04 -0.05 0.33 -0.51 4.01 3.82 1aigM1 ASN 44 H 0.01 0.07 0.10 -0.55 8.53 8.16 1aigM1 ASN 44 HA 0.01 0.06 0.49 -0.75 4.76 4.56 1aigM1 ASN 44 HB2 0.01 0.03 0.07 -0.04 2.88 2.95 1aigM1 ASN 44 HB3 0.01 -0.07 0.00 -0.04 2.79 2.70 1aigM1 ASN 44 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 1aigM1 ASN 44 HD22 -0.00 0.03 0.03 -0.04 7.74 7.75 1aigM1 ALA 45 H 0.04 0.09 0.17 -0.55 8.40 8.15 1aigM1 ALA 45 HA 0.02 0.20 0.56 -0.75 4.34 4.36 1aigM1 ALA 45 HB3 0.10 -0.02 -0.02 -0.04 1.41 1.44 1aigM1 GLN 46 H 0.06 -0.01 0.00 -0.55 8.47 7.98 1aigM1 GLN 46 HA -0.48 0.08 0.48 -0.75 4.36 3.68 1aigM1 GLN 46 HB2 0.05 -0.09 0.10 -0.04 2.15 2.17 1aigM1 GLN 46 HB3 -0.06 -0.02 0.09 -0.04 2.02 1.99 1aigM1 GLN 46 HG2 -0.24 0.29 -0.33 -0.04 2.40 2.08 1aigM1 GLN 46 HG3 -0.75 0.02 -0.05 -0.04 2.39 1.57 1aigM1 GLN 46 HE21 -0.02 -0.00 0.08 -0.04 6.97 6.98 1aigM1 GLN 46 HE22 -0.09 0.55 0.08 -0.04 7.69 8.20 1aigM1 LEU 47 H -0.34 0.60 0.29 -0.55 8.37 8.37 1aigM1 LEU 47 HA -0.08 0.07 0.85 -0.75 4.35 4.44 1aigM1 LEU 47 HB2 -0.13 0.35 0.18 -0.04 1.64 2.00 1aigM1 LEU 47 HB3 -0.08 -0.08 0.06 -0.04 1.64 1.49 1aigM1 LEU 47 HG -0.03 -0.02 0.02 -0.04 1.64 1.57 1aigM1 LEU 47 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 1aigM1 LEU 47 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 1aigM1 GLY 48 H -0.06 0.11 0.03 -0.55 8.43 7.97 1aigM1 GLY 48 HA2 -0.04 0.01 0.13 -0.51 4.01 3.60 1aigM1 GLY 48 HA3 -0.07 0.03 0.37 -0.51 4.01 3.83 1aigM1 PRO 49 HA -0.03 0.02 0.31 -0.51 4.44 4.23 1aigM1 PRO 49 HB2 -0.01 0.02 -0.11 -0.04 2.28 2.14 1aigM1 PRO 49 HB3 -0.03 0.07 -0.33 -0.04 2.02 1.69 1aigM1 PRO 49 HG2 -0.01 0.03 0.02 -0.04 2.03 2.02 1aigM1 PRO 49 HG3 -0.02 0.04 0.03 -0.04 2.03 2.03 1aigM1 PRO 49 HD2 -0.04 0.20 0.39 -0.04 3.68 4.20 1aigM1 PRO 49 HD3 -0.05 -0.01 -0.12 -0.04 3.65 3.43 1aigM1 ILE 50 H -0.01 0.17 0.14 -0.55 8.25 7.99 1aigM1 ILE 50 HA 0.02 0.19 0.87 -0.75 4.18 4.50 1aigM1 ILE 50 HB 0.02 -0.01 0.00 -0.04 1.89 1.86 1aigM1 ILE 50 HG12 0.03 0.13 -0.06 -0.04 1.49 1.54 1aigM1 ILE 50 HG13 0.02 -0.01 0.12 -0.04 1.21 1.30 1aigM1 ILE 50 HG23 0.01 0.00 -0.08 -0.04 0.93 0.82 1aigM1 ILE 50 HD13 0.09 -0.00 -0.02 -0.04 0.88 0.90 1aigM1 TYR 51 H 0.09 0.16 0.14 -0.55 8.29 8.13 1aigM1 TYR 51 HA -0.05 0.27 0.81 -0.75 4.56 4.84 1aigM1 TYR 51 HB2 -0.08 0.07 -0.00 -0.04 3.06 3.01 1aigM1 TYR 51 HB3 -0.12 -0.06 0.13 -0.04 2.98 2.90 1aigM1 TYR 51 HD2 -0.08 -0.06 -0.24 -0.04 7.15 6.73 1aigM1 TYR 51 HE2 -0.06 -0.07 -0.06 -0.04 6.85 6.61 1aigM1 LEU 52 H -0.28 0.76 0.15 -0.55 8.37 8.45 1aigM1 LEU 52 HA 0.00 0.10 1.07 -0.75 4.35 4.77 1aigM1 LEU 52 HB2 -0.09 0.11 0.17 -0.04 1.64 1.80 1aigM1 LEU 52 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.64 1aigM1 LEU 52 HG -0.01 -0.00 -0.18 -0.04 1.64 1.40 1aigM1 LEU 52 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.86 1aigM1 LEU 52 HD23 0.05 0.02 -0.09 -0.04 0.89 0.83 1aigM1 GLY 53 H 0.12 0.10 -0.07 -0.55 8.43 8.04 1aigM1 GLY 53 HA2 -0.10 0.27 0.74 -0.51 4.01 4.41 1aigM1 GLY 53 HA3 0.13 -0.02 0.37 -0.51 4.01 3.98 1aigM1 SER 54 H 0.02 0.19 0.17 -0.55 8.46 8.30 1aigM1 SER 54 HA 0.01 0.17 0.44 -0.75 4.49 4.35 1aigM1 SER 54 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 1aigM1 SER 54 HB3 0.02 0.08 0.07 -0.04 3.93 4.06 1aigM1 LEU 55 H 0.03 0.11 0.00 -0.55 8.37 7.96 1aigM1 LEU 55 HA 0.06 0.13 0.46 -0.75 4.35 4.25 1aigM1 LEU 55 HB2 -0.01 -0.07 0.05 -0.04 1.64 1.57 1aigM1 LEU 55 HB3 0.01 0.13 -0.04 -0.04 1.64 1.70 1aigM1 LEU 55 HG 0.02 -0.04 0.05 -0.04 1.64 1.63 1aigM1 LEU 55 HD13 0.00 0.06 -0.02 -0.04 0.93 0.92 1aigM1 LEU 55 HD23 0.07 0.01 0.05 -0.04 0.89 0.99 1aigM1 GLY 56 H 0.02 -0.04 -0.48 -0.55 8.43 7.38 1aigM1 GLY 56 HA2 -0.04 0.09 0.34 -0.51 4.01 3.89 1aigM1 GLY 56 HA3 0.00 0.05 0.28 -0.51 4.01 3.84 1aigM1 VAL 57 H 0.04 0.47 -0.21 -0.55 8.24 7.99 1aigM1 VAL 57 HA 0.09 0.07 0.40 -0.75 4.13 3.93 1aigM1 VAL 57 HB 0.02 0.06 0.12 -0.04 2.12 2.28 1aigM1 VAL 57 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 1aigM1 VAL 57 HG23 0.01 0.06 -0.03 -0.04 0.95 0.94 1aigM1 LEU 58 H 0.08 0.61 -0.05 -0.55 8.37 8.46 1aigM1 LEU 58 HA 0.16 0.03 0.43 -0.75 4.35 4.21 1aigM1 LEU 58 HB2 0.09 0.00 0.11 -0.04 1.64 1.81 1aigM1 LEU 58 HB3 0.10 0.02 0.19 -0.04 1.64 1.90 1aigM1 LEU 58 HG 0.14 0.03 -0.27 -0.04 1.64 1.49 1aigM1 LEU 58 HD13 0.17 -0.02 0.03 -0.04 0.93 1.08 1aigM1 LEU 58 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.93 1aigM1 SER 59 H 0.15 0.53 -0.35 -0.55 8.46 8.25 1aigM1 SER 59 HA 0.16 0.02 0.37 -0.75 4.49 4.29 1aigM1 SER 59 HB2 0.25 0.05 0.04 -0.04 3.95 4.25 1aigM1 SER 59 HB3 0.41 0.09 0.12 -0.04 3.93 4.51 1aigM1 LEU 60 H 0.19 0.42 -0.11 -0.55 8.37 8.32 1aigM1 LEU 60 HA 0.12 0.02 0.37 -0.75 4.35 4.11 1aigM1 LEU 60 HB2 0.15 0.14 0.25 -0.04 1.64 2.15 1aigM1 LEU 60 HB3 0.13 -0.02 0.03 -0.04 1.64 1.74 1aigM1 LEU 60 HG 0.29 -0.04 0.01 -0.04 1.64 1.86 1aigM1 LEU 60 HD13 0.18 0.02 -0.02 -0.04 0.93 1.08 1aigM1 LEU 60 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 1aigM1 PHE 61 H 0.25 0.56 -0.19 -0.55 8.34 8.40 1aigM1 PHE 61 HA -0.01 0.04 0.40 -0.75 4.62 4.29 1aigM1 PHE 61 HB2 0.00 0.02 0.09 -0.04 3.15 3.23 1aigM1 PHE 61 HB3 0.02 0.07 0.17 -0.04 3.06 3.28 1aigM1 PHE 61 HD2 -0.01 0.01 -0.01 -0.04 7.28 7.22 1aigM1 PHE 61 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.28 1aigM1 PHE 61 HZ -0.08 0.01 -0.03 -0.04 7.32 7.18 1aigM1 SER 62 H 0.11 0.57 -0.01 -0.55 8.46 8.59 1aigM1 SER 62 HA -0.41 0.00 0.41 -0.75 4.49 3.74 1aigM1 SER 62 HB2 0.05 0.01 0.13 -0.04 3.95 4.11 1aigM1 SER 62 HB3 0.12 0.12 0.17 -0.04 3.93 4.30 1aigM1 GLY 63 H 0.01 0.61 -0.13 -0.55 8.43 8.38 1aigM1 GLY 63 HA2 0.06 0.02 0.43 -0.51 4.01 4.00 1aigM1 GLY 63 HA3 0.02 0.11 0.30 -0.51 4.01 3.94 1aigM1 LEU 64 H -0.02 0.54 -0.19 -0.55 8.37 8.15 1aigM1 LEU 64 HA 0.12 0.01 0.55 -0.75 4.35 4.27 1aigM1 LEU 64 HB2 -0.07 0.20 0.23 -0.04 1.64 1.96 1aigM1 LEU 64 HB3 -0.03 -0.08 0.00 -0.04 1.64 1.50 1aigM1 LEU 64 HG 0.06 0.11 0.09 -0.04 1.64 1.86 1aigM1 LEU 64 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 1aigM1 LEU 64 HD23 0.10 -0.02 0.02 -0.04 0.89 0.94 1aigM1 MET 65 H -0.42 0.46 -0.14 -0.55 8.47 7.82 1aigM1 MET 65 HA -0.35 0.01 0.43 -0.75 4.52 3.85 1aigM1 MET 65 HB2 -1.33 0.07 0.21 -0.04 2.15 1.07 1aigM1 MET 65 HB3 -1.87 -0.04 0.07 -0.04 2.03 0.14 1aigM1 MET 65 HG2 -1.69 0.18 0.03 -0.04 2.63 1.11 1aigM1 MET 65 HG3 -1.52 -0.04 -0.01 -0.04 2.56 0.95 1aigM1 MET 65 HE3 -0.32 -0.01 0.01 -0.04 2.10 1.74 1aigM1 TRP 66 H 0.14 0.50 -0.28 -0.55 7.97 7.78 1aigM1 TRP 66 HA 0.04 0.03 0.56 -0.75 4.62 4.50 1aigM1 TRP 66 HB2 0.06 -0.06 -0.01 -0.04 3.23 3.18 1aigM1 TRP 66 HB3 -0.03 0.20 0.18 -0.04 3.23 3.54 1aigM1 TRP 66 HD1 -0.24 0.27 0.13 -0.04 7.22 7.33 1aigM1 TRP 66 HE1 -0.47 0.02 -0.07 -0.04 10.20 9.64 1aigM1 TRP 66 HE3 -0.03 0.29 0.12 -0.04 7.59 7.93 1aigM1 TRP 66 HZ2 0.06 0.02 -0.05 -0.04 7.44 7.43 1aigM1 TRP 66 HZ3 -0.13 -0.02 -0.01 -0.04 7.13 6.93 1aigM1 TRP 66 HH2 -0.07 -0.01 -0.03 -0.04 7.19 7.04 1aigM1 PHE 67 H 0.21 0.50 -0.00 -0.55 8.34 8.50 1aigM1 PHE 67 HA -0.79 0.02 0.55 -0.75 4.62 3.64 1aigM1 PHE 67 HB2 -0.28 0.05 0.13 -0.04 3.15 3.00 1aigM1 PHE 67 HB3 -0.10 0.08 0.11 -0.04 3.06 3.11 1aigM1 PHE 67 HD2 -0.34 0.02 0.00 -0.04 7.28 6.92 1aigM1 PHE 67 HE2 -0.10 0.01 -0.02 -0.04 7.38 7.22 1aigM1 PHE 67 HZ 0.01 0.00 -0.02 -0.04 7.32 7.28 1aigM1 PHE 68 H 0.05 0.45 -0.40 -0.55 8.34 7.88 1aigM1 PHE 68 HA -0.22 0.01 0.50 -0.75 4.62 4.15 1aigM1 PHE 68 HB2 -0.11 0.02 0.08 -0.04 3.15 3.09 1aigM1 PHE 68 HB3 -0.16 0.13 0.17 -0.04 3.06 3.16 1aigM1 PHE 68 HD2 -0.04 0.05 -0.07 -0.04 7.28 7.17 1aigM1 PHE 68 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.32 1aigM1 PHE 68 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.28 1aigM1 THR 69 H -0.01 0.46 -0.14 -0.55 8.28 8.05 1aigM1 THR 69 HA -0.10 -0.00 0.40 -0.75 4.39 3.94 1aigM1 THR 69 HB -0.06 0.08 0.15 -0.04 4.32 4.45 1aigM1 THR 69 HG23 0.03 -0.03 0.04 -0.04 1.22 1.21 1aigM1 ILE 70 H -0.44 0.48 -0.10 -0.55 8.25 7.63 1aigM1 ILE 70 HA -0.23 0.04 0.48 -0.75 4.18 3.71 1aigM1 ILE 70 HB -0.70 0.03 0.14 -0.04 1.89 1.32 1aigM1 ILE 70 HG12 -0.55 -0.03 0.03 -0.04 1.49 0.91 1aigM1 ILE 70 HG13 -0.72 0.04 0.08 -0.04 1.21 0.57 1aigM1 ILE 70 HG23 -0.78 -0.01 -0.11 -0.04 0.93 -0.01 1aigM1 ILE 70 HD13 -1.35 -0.01 -0.09 -0.04 0.88 -0.62 1aigM1 GLY 71 H -0.63 0.57 -0.19 -0.55 8.43 7.63 1aigM1 GLY 71 HA2 -0.43 -0.01 0.31 -0.51 4.01 3.36 1aigM1 GLY 71 HA3 -0.47 0.12 0.32 -0.51 4.01 3.47 1aigM1 ILE 72 H -0.32 0.63 -0.06 -0.55 8.25 7.96 1aigM1 ILE 72 HA 0.11 0.01 0.42 -0.75 4.18 3.97 1aigM1 ILE 72 HB 0.11 -0.05 -0.01 -0.04 1.89 1.90 1aigM1 ILE 72 HG12 -0.54 0.38 0.17 -0.04 1.49 1.46 1aigM1 ILE 72 HG13 -0.05 -0.00 0.08 -0.04 1.21 1.20 1aigM1 ILE 72 HG23 -0.40 0.01 0.04 -0.04 0.93 0.55 1aigM1 ILE 72 HD13 -0.10 -0.03 -0.01 -0.04 0.88 0.69 1aigM1 TRP 73 H 0.14 0.45 -0.21 -0.55 7.97 7.80 1aigM1 TRP 73 HA -0.02 -0.01 0.41 -0.75 4.62 4.24 1aigM1 TRP 73 HB2 -0.01 0.03 0.16 -0.04 3.23 3.37 1aigM1 TRP 73 HB3 0.07 0.16 0.15 -0.04 3.23 3.58 1aigM1 TRP 73 HD1 0.29 -0.01 -0.25 -0.04 7.22 7.20 1aigM1 TRP 73 HE1 0.10 0.33 0.14 -0.04 10.20 10.73 1aigM1 TRP 73 HE3 -0.18 -0.02 0.06 -0.04 7.59 7.41 1aigM1 TRP 73 HZ2 0.03 0.06 0.12 -0.04 7.44 7.61 1aigM1 TRP 73 HZ3 -0.67 -0.06 0.04 -0.04 7.13 6.39 1aigM1 TRP 73 HH2 -0.12 0.00 0.11 -0.04 7.19 7.14 1aigM1 PHE 74 H 0.15 0.50 -0.27 -0.55 8.34 8.17 1aigM1 PHE 74 HA -0.77 0.00 0.28 -0.75 4.62 3.38 1aigM1 PHE 74 HB2 -0.09 0.19 0.16 -0.04 3.15 3.38 1aigM1 PHE 74 HB3 -0.34 -0.06 -0.02 -0.04 3.06 2.60 1aigM1 PHE 74 HD2 0.10 -0.08 -0.05 -0.04 7.28 7.20 1aigM1 PHE 74 HE2 0.19 -0.02 -0.04 -0.04 7.38 7.47 1aigM1 PHE 74 HZ 0.15 -0.02 -0.11 -0.04 7.32 7.30 1aigM1 TRP 75 H -0.07 0.46 -0.17 -0.55 7.97 7.65 1aigM1 TRP 75 HA -0.35 -0.00 0.35 -0.75 4.62 3.87 1aigM1 TRP 75 HB2 -0.34 0.11 0.18 -0.04 3.23 3.14 1aigM1 TRP 75 HB3 -0.78 -0.05 -0.01 -0.04 3.23 2.35 1aigM1 TRP 75 HD1 -0.26 0.11 -0.14 -0.04 7.22 6.89 1aigM1 TRP 75 HE1 -0.62 -0.01 -0.05 -0.04 10.20 9.47 1aigM1 TRP 75 HE3 -0.08 -0.16 -0.11 -0.04 7.59 7.20 1aigM1 TRP 75 HZ2 -0.55 0.00 -0.03 -0.04 7.44 6.81 1aigM1 TRP 75 HZ3 0.02 0.00 -0.61 -0.04 7.13 6.50 1aigM1 TRP 75 HH2 -0.10 -0.05 -0.02 -0.04 7.19 6.98 1aigM1 TYR 76 H -0.51 0.59 -0.19 -0.55 8.29 7.63 1aigM1 TYR 76 HA -1.33 -0.01 0.45 -0.75 4.56 2.92 1aigM1 TYR 76 HB2 -0.22 -0.02 0.10 -0.04 3.06 2.87 1aigM1 TYR 76 HB3 -0.63 0.19 0.24 -0.04 2.98 2.74 1aigM1 TYR 76 HD2 -0.32 0.04 -0.11 -0.04 7.15 6.72 1aigM1 TYR 76 HE2 0.03 -0.00 -0.01 -0.04 6.85 6.82 1aigM1 GLN 77 H -0.79 0.54 -0.11 -0.55 8.47 7.57 1aigM1 GLN 77 HA -0.48 0.02 0.34 -0.75 4.36 3.50 1aigM1 GLN 77 HB2 -1.11 0.11 0.16 -0.04 2.15 1.26 1aigM1 GLN 77 HB3 -0.42 -0.04 0.07 -0.04 2.02 1.59 1aigM1 GLN 77 HG2 -0.65 -0.04 0.07 -0.04 2.40 1.74 1aigM1 GLN 77 HG3 -1.52 0.16 0.05 -0.04 2.39 1.03 1aigM1 GLN 77 HE21 0.30 0.08 0.18 -0.04 6.97 7.49 1aigM1 GLN 77 HE22 0.31 -0.02 0.10 -0.04 7.69 8.04 1aigM1 ALA 78 H -0.73 0.31 -0.38 -0.55 8.40 7.06 1aigM1 ALA 78 HA -0.13 0.10 0.42 -0.75 4.34 3.98 1aigM1 ALA 78 HB3 -0.27 -0.01 -0.03 -0.04 1.41 1.05 1aigM1 GLY 79 H -0.58 0.42 -0.52 -0.55 8.43 7.20 1aigM1 GLY 79 HA2 -0.39 0.10 0.34 -0.51 4.01 3.55 1aigM1 GLY 79 HA3 -0.14 0.05 0.53 -0.51 4.01 3.93 1aigM1 TRP 80 H -0.43 0.58 -0.04 -0.55 7.97 7.53 1aigM1 TRP 80 HA 0.54 -0.01 0.21 -0.75 4.62 4.60 1aigM1 TRP 80 HB2 0.02 0.20 0.07 -0.04 3.23 3.47 1aigM1 TRP 80 HB3 -0.02 -0.06 0.15 -0.04 3.23 3.25 1aigM1 TRP 80 HD1 -0.07 0.09 -0.24 -0.04 7.22 6.96 1aigM1 TRP 80 HE1 -0.08 -0.01 -0.04 -0.04 10.20 10.03 1aigM1 TRP 80 HE3 -0.18 -0.01 -0.02 -0.04 7.59 7.34 1aigM1 TRP 80 HZ2 0.19 -0.01 -0.04 -0.04 7.44 7.54 1aigM1 TRP 80 HZ3 -0.12 -0.02 -0.02 -0.04 7.13 6.93 1aigM1 TRP 80 HH2 0.05 -0.02 -0.02 -0.04 7.19 7.16 1aigM1 ASN 81 H 0.16 0.25 -0.87 -0.55 8.53 7.53 1aigM1 ASN 81 HA 0.22 0.14 0.54 -0.75 4.76 4.90 1aigM1 ASN 81 HB2 0.09 0.14 0.02 -0.04 2.88 3.09 1aigM1 ASN 81 HB3 0.07 0.21 0.17 -0.04 2.79 3.19 1aigM1 ASN 81 HD21 0.04 -0.03 0.00 -0.04 7.03 7.00 1aigM1 ASN 81 HD22 0.04 0.09 0.03 -0.04 7.74 7.86 1aigM1 PRO 82 HA 0.40 0.04 0.25 -0.51 4.44 4.63 1aigM1 PRO 82 HB2 0.20 0.01 0.11 -0.04 2.28 2.55 1aigM1 PRO 82 HB3 0.35 0.04 0.10 -0.04 2.02 2.46 1aigM1 PRO 82 HG2 0.16 0.05 0.11 -0.04 2.03 2.31 1aigM1 PRO 82 HG3 0.34 0.09 0.09 -0.04 2.03 2.51 1aigM1 PRO 82 HD2 0.17 0.05 0.22 -0.04 3.68 4.08 1aigM1 PRO 82 HD3 0.26 0.40 0.43 -0.04 3.65 4.69 1aigM1 ALA 83 H 0.12 0.16 -0.15 -0.55 8.40 7.98 1aigM1 ALA 83 HA 0.06 0.07 0.39 -0.75 4.34 4.10 1aigM1 ALA 83 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 1aigM1 VAL 84 H 0.06 0.30 -0.19 -0.55 8.24 7.86 1aigM1 VAL 84 HA -0.04 0.07 0.62 -0.75 4.13 4.03 1aigM1 VAL 84 HB 0.02 0.24 0.17 -0.04 2.12 2.51 1aigM1 VAL 84 HG13 -0.01 -0.00 0.04 -0.04 0.97 0.95 1aigM1 VAL 84 HG23 -0.00 -0.03 0.03 -0.04 0.95 0.91 1aigM1 PHE 85 H 0.06 0.35 -0.18 -0.55 8.34 8.02 1aigM1 PHE 85 HA 0.03 0.09 0.42 -0.75 4.62 4.41 1aigM1 PHE 85 HB2 -1.07 -0.00 -0.05 -0.04 3.15 1.98 1aigM1 PHE 85 HB3 -0.48 0.15 0.18 -0.04 3.06 2.87 1aigM1 PHE 85 HD2 -0.66 0.02 -0.16 -0.04 7.28 6.45 1aigM1 PHE 85 HE2 -0.20 -0.00 -0.09 -0.04 7.38 7.04 1aigM1 PHE 85 HZ -0.03 -0.00 -0.04 -0.04 7.32 7.21 1aigM1 LEU 86 H 0.11 0.56 0.07 -0.55 8.37 8.56 1aigM1 LEU 86 HA -0.18 -0.00 0.37 -0.75 4.35 3.78 1aigM1 LEU 86 HB2 0.03 0.06 0.10 -0.04 1.64 1.79 1aigM1 LEU 86 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.63 1aigM1 LEU 86 HG 0.30 0.02 0.08 -0.04 1.64 2.00 1aigM1 LEU 86 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.98 1aigM1 LEU 86 HD23 0.13 -0.01 0.02 -0.04 0.89 0.99 1aigM1 ARG 87 H -0.11 0.27 -0.56 -0.55 8.46 7.51 1aigM1 ARG 87 HA -0.15 0.11 0.73 -0.75 4.34 4.29 1aigM1 ARG 87 HB2 -0.13 -0.06 0.13 -0.04 1.90 1.80 1aigM1 ARG 87 HB3 -0.09 0.05 0.12 -0.04 1.80 1.84 1aigM1 ARG 87 HG2 -0.09 0.04 0.15 -0.04 1.67 1.72 1aigM1 ARG 87 HG3 -0.19 0.10 -0.08 -0.04 1.67 1.46 1aigM1 ARG 87 HD2 -0.20 -0.02 -0.06 -0.04 3.22 2.89 1aigM1 ARG 87 HD3 -0.11 -0.04 0.01 -0.04 3.22 3.04 1aigM1 ASP 88 H -0.39 0.50 -0.20 -0.55 8.40 7.76 1aigM1 ASP 88 HA -0.25 0.20 1.09 -0.75 4.63 4.92 1aigM1 ASP 88 HB2 -0.92 0.17 0.07 -0.04 2.71 1.99 1aigM1 ASP 88 HB3 -0.81 -0.14 0.17 -0.04 2.70 1.88 1aigM1 LEU 89 H -0.50 0.32 -0.11 -0.55 8.37 7.53 1aigM1 LEU 89 HA -0.45 0.04 0.40 -0.75 4.35 3.58 1aigM1 LEU 89 HB2 -0.39 0.13 0.13 -0.04 1.64 1.47 1aigM1 LEU 89 HB3 -0.14 -0.06 0.07 -0.04 1.64 1.47 1aigM1 LEU 89 HG -0.45 -0.00 -0.03 -0.04 1.64 1.12 1aigM1 LEU 89 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.91 1aigM1 LEU 89 HD23 0.23 -0.01 -0.02 -0.04 0.89 1.05 1aigM1 PHE 90 H -0.10 0.15 -0.24 -0.55 8.34 7.59 1aigM1 PHE 90 HA -0.44 -0.01 0.40 -0.75 4.62 3.82 1aigM1 PHE 90 HB2 -0.46 0.07 0.05 -0.04 3.15 2.76 1aigM1 PHE 90 HB3 -1.68 0.01 -0.01 -0.04 3.06 1.34 1aigM1 PHE 90 HD2 -0.42 -0.03 -0.10 -0.04 7.28 6.70 1aigM1 PHE 90 HE2 -0.06 0.01 -0.02 -0.04 7.38 7.27 1aigM1 PHE 90 HZ -0.05 0.01 -0.01 -0.04 7.32 7.23 1aigM1 PHE 91 H -0.11 0.29 -0.28 -0.55 8.34 7.68 1aigM1 PHE 91 HA -0.03 0.02 0.69 -0.75 4.62 4.54 1aigM1 PHE 91 HB2 -0.39 0.11 0.10 -0.04 3.15 2.93 1aigM1 PHE 91 HB3 -0.10 -0.01 0.12 -0.04 3.06 3.02 1aigM1 PHE 91 HD2 -0.10 -0.04 0.04 -0.04 7.28 7.15 1aigM1 PHE 91 HE2 0.05 0.02 0.02 -0.04 7.38 7.43 1aigM1 PHE 91 HZ 0.14 -0.01 0.01 -0.04 7.32 7.42 1aigM1 PHE 92 H -0.60 0.37 -0.09 -0.55 8.34 7.47 1aigM1 PHE 92 HA -0.29 0.07 0.50 -0.75 4.62 4.16 1aigM1 PHE 92 HB2 -1.99 0.05 0.10 -0.04 3.15 1.28 1aigM1 PHE 92 HB3 -1.38 -0.08 0.05 -0.04 3.06 1.61 1aigM1 PHE 92 HD2 -0.49 -0.03 -0.00 -0.04 7.28 6.71 1aigM1 PHE 92 HE2 -0.61 -0.01 -0.14 -0.04 7.38 6.57 1aigM1 PHE 92 HZ -0.33 0.03 -0.17 -0.04 7.32 6.81 1aigM1 SER 93 H 0.08 0.19 0.14 -0.55 8.46 8.33 1aigM1 SER 93 HA 0.36 0.36 0.74 -0.75 4.49 5.20 1aigM1 SER 93 HB2 0.16 0.05 -0.42 -0.04 3.95 3.69 1aigM1 SER 93 HB3 0.20 -0.01 -0.05 -0.04 3.93 4.04 1aigM1 LEU 94 H 0.58 0.57 0.18 -0.55 8.37 9.15 1aigM1 LEU 94 HA 0.20 0.13 0.86 -0.75 4.35 4.78 1aigM1 LEU 94 HB2 0.46 0.04 0.18 -0.04 1.64 2.27 1aigM1 LEU 94 HB3 0.57 -0.04 0.18 -0.04 1.64 2.32 1aigM1 LEU 94 HG -0.35 0.00 0.01 -0.04 1.64 1.26 1aigM1 LEU 94 HD13 0.03 -0.02 -0.28 -0.04 0.93 0.62 1aigM1 LEU 94 HD23 -0.34 -0.01 -0.09 -0.04 0.89 0.41 1aigM1 GLU 95 H 0.13 0.20 0.01 -0.55 8.60 8.40 1aigM1 GLU 95 HA -0.04 0.10 0.48 -0.75 4.29 4.08 1aigM1 GLU 95 HB2 0.03 -0.04 0.06 -0.04 2.09 2.09 1aigM1 GLU 95 HB3 -0.03 0.16 -0.01 -0.04 1.99 2.07 1aigM1 GLU 95 HG2 0.18 -0.06 -0.19 -0.04 2.34 2.23 1aigM1 GLU 95 HG3 0.12 0.00 -0.02 -0.04 2.34 2.40 1aigM1 PRO 96 HA -1.18 -0.02 0.37 -0.51 4.44 3.10 1aigM1 PRO 96 HB2 -0.53 0.05 -0.17 -0.04 2.28 1.59 1aigM1 PRO 96 HB3 -1.81 0.08 -0.01 -0.04 2.02 0.24 1aigM1 PRO 96 HG2 -0.45 0.33 -0.11 -0.04 2.03 1.76 1aigM1 PRO 96 HG3 -1.20 0.02 -0.28 -0.04 2.03 0.53 1aigM1 PRO 96 HD2 -0.25 0.10 0.05 -0.04 3.68 3.54 1aigM1 PRO 96 HD3 -0.31 -0.01 0.12 -0.04 3.65 3.40 1aigM1 PRO 97 HA -0.08 0.16 0.58 -0.51 4.44 4.59 1aigM1 PRO 97 HB2 0.19 -0.01 0.00 -0.04 2.28 2.43 1aigM1 PRO 97 HB3 -0.11 -0.04 0.12 -0.04 2.02 1.95 1aigM1 PRO 97 HG2 0.18 0.09 0.06 -0.04 2.03 2.32 1aigM1 PRO 97 HG3 -0.04 0.00 0.07 -0.04 2.03 2.03 1aigM1 PRO 97 HD2 -0.09 0.10 0.07 -0.04 3.68 3.72 1aigM1 PRO 97 HD3 -0.01 0.09 0.18 -0.04 3.65 3.87 1aigM1 ALA 98 H 0.18 0.10 0.15 -0.55 8.40 8.29 1aigM1 ALA 98 HA 0.07 0.20 0.52 -0.75 4.34 4.37 1aigM1 ALA 98 HB3 0.17 -0.00 0.12 -0.04 1.41 1.66 1aigM1 PRO 99 HA 0.03 0.03 0.37 -0.51 4.44 4.37 1aigM1 PRO 99 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.29 1aigM1 PRO 99 HB3 -0.00 0.09 0.08 -0.04 2.02 2.14 1aigM1 PRO 99 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 1aigM1 PRO 99 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 1aigM1 PRO 99 HD2 0.03 0.05 0.19 -0.04 3.68 3.90 1aigM1 PRO 99 HD3 0.04 0.19 0.24 -0.04 3.65 4.07 1aigM1 GLU 100 H -0.03 0.08 -0.22 -0.55 8.60 7.89 1aigM1 GLU 100 HA -0.09 0.05 0.28 -0.75 4.29 3.77 1aigM1 GLU 100 HB2 -0.57 0.01 -0.11 -0.04 2.09 1.39 1aigM1 GLU 100 HB3 -0.30 0.01 0.02 -0.04 1.99 1.69 1aigM1 GLU 100 HG2 -0.11 0.02 0.03 -0.04 2.34 2.24 1aigM1 GLU 100 HG3 -0.08 -0.06 0.05 -0.04 2.34 2.21 1aigM1 TYR 101 H 0.18 0.45 -0.36 -0.55 8.29 8.01 1aigM1 TYR 101 HA 0.04 0.11 0.72 -0.75 4.56 4.67 1aigM1 TYR 101 HB2 0.11 0.15 0.00 -0.04 3.06 3.27 1aigM1 TYR 101 HB3 0.12 -0.08 0.03 -0.04 2.98 3.01 1aigM1 TYR 101 HD2 0.05 0.09 -0.05 -0.04 7.15 7.19 1aigM1 TYR 101 HE2 0.03 0.00 -0.03 -0.04 6.85 6.81 1aigM1 GLY 102 H 0.07 0.46 0.01 -0.55 8.43 8.43 1aigM1 GLY 102 HA2 -0.05 0.14 0.44 -0.51 4.01 4.02 1aigM1 GLY 102 HA3 -0.03 -0.03 0.42 -0.51 4.01 3.86 1aigM1 LEU 103 H -0.14 0.13 0.24 -0.55 8.37 8.05 1aigM1 LEU 103 HA -0.85 0.17 0.83 -0.75 4.35 3.74 1aigM1 LEU 103 HB2 -0.23 -0.04 0.14 -0.04 1.64 1.46 1aigM1 LEU 103 HB3 -0.39 -0.05 0.15 -0.04 1.64 1.31 1aigM1 LEU 103 HG -0.39 0.40 -0.38 -0.04 1.64 1.23 1aigM1 LEU 103 HD13 -0.26 0.02 0.04 -0.04 0.93 0.69 1aigM1 LEU 103 HD23 -1.27 0.06 -0.44 -0.04 0.89 -0.80 1aigM1 SER 104 H 0.12 0.50 -0.18 -0.55 8.46 8.35 1aigM1 SER 104 HA -0.05 0.08 0.68 -0.75 4.49 4.45 1aigM1 SER 104 HB2 0.07 -0.11 0.16 -0.04 3.95 4.03 1aigM1 SER 104 HB3 0.08 0.10 0.16 -0.04 3.93 4.23 1aigM1 PHE 105 H 0.10 0.13 0.18 -0.55 8.34 8.19 1aigM1 PHE 105 HA 0.11 0.23 0.74 -0.75 4.62 4.94 1aigM1 PHE 105 HB2 0.04 -0.02 0.09 -0.04 3.15 3.22 1aigM1 PHE 105 HB3 0.00 0.00 0.15 -0.04 3.06 3.17 1aigM1 PHE 105 HD2 0.15 0.05 -0.23 -0.04 7.28 7.22 1aigM1 PHE 105 HE2 0.26 0.01 -0.04 -0.04 7.38 7.58 1aigM1 PHE 105 HZ 0.13 -0.01 -0.01 -0.04 7.32 7.38 1aigM1 ALA 106 H 0.19 0.07 -0.20 -0.55 8.40 7.90 1aigM1 ALA 106 HA 0.09 0.09 0.12 -0.75 4.34 3.89 1aigM1 ALA 106 HB3 0.15 0.00 0.06 -0.04 1.41 1.58 1aigM1 ALA 107 H -0.06 0.09 -0.65 -0.55 8.40 7.24 1aigM1 ALA 107 HA -0.63 0.04 0.35 -0.75 4.34 3.34 1aigM1 ALA 107 HB3 -0.41 0.04 -0.08 -0.04 1.41 0.92 1aigM1 PRO 108 HA -0.03 0.13 0.60 -0.51 4.44 4.64 1aigM1 PRO 108 HB2 -0.02 -0.12 0.01 -0.04 2.28 2.11 1aigM1 PRO 108 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 1aigM1 PRO 108 HG2 0.08 0.04 0.08 -0.04 2.03 2.19 1aigM1 PRO 108 HG3 0.05 0.11 0.09 -0.04 2.03 2.24 1aigM1 PRO 108 HD2 -0.16 0.11 0.20 -0.04 3.68 3.79 1aigM1 PRO 108 HD3 -0.06 0.21 0.20 -0.04 3.65 3.96 1aigM1 LEU 109 H -0.03 0.20 0.15 -0.55 8.37 8.14 1aigM1 LEU 109 HA -0.11 0.01 0.33 -0.75 4.35 3.83 1aigM1 LEU 109 HB2 -0.03 0.00 0.16 -0.04 1.64 1.73 1aigM1 LEU 109 HB3 -0.06 0.03 0.01 -0.04 1.64 1.59 1aigM1 LEU 109 HG -0.02 0.03 0.09 -0.04 1.64 1.70 1aigM1 LEU 109 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 1aigM1 LEU 109 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 1aigM1 LYS 110 H -0.08 0.12 -0.08 -0.55 8.42 7.84 1aigM1 LYS 110 HA -0.64 0.16 0.63 -0.75 4.32 3.71 1aigM1 LYS 110 HB2 0.04 0.03 0.03 -0.04 1.87 1.93 1aigM1 LYS 110 HB3 0.21 0.08 0.13 -0.04 1.79 2.18 1aigM1 LYS 110 HG2 -0.02 0.02 -0.06 -0.04 1.46 1.36 1aigM1 LYS 110 HG3 -0.00 -0.09 0.05 -0.04 1.46 1.38 1aigM1 LYS 110 HD2 -0.21 0.05 0.02 -0.04 1.69 1.51 1aigM1 LYS 110 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1aigM1 LYS 110 HE2 0.10 -0.02 0.02 -0.04 2.99 3.05 1aigM1 LYS 110 HE3 0.12 0.01 0.01 -0.04 2.99 3.09 1aigM1 GLU 111 H -0.13 0.16 -0.54 -0.55 8.60 7.55 1aigM1 GLU 111 HA -0.08 0.28 0.90 -0.75 4.29 4.63 1aigM1 GLU 111 HB2 -0.04 -0.04 0.09 -0.04 2.09 2.06 1aigM1 GLU 111 HB3 0.01 0.01 0.23 -0.04 1.99 2.19 1aigM1 GLU 111 HG2 0.06 0.08 -0.02 -0.04 2.34 2.42 1aigM1 GLU 111 HG3 0.03 -0.10 -0.42 -0.04 2.34 1.81 1aigM1 GLY 112 H -0.25 0.10 -0.30 -0.55 8.43 7.43 1aigM1 GLY 112 HA2 -0.06 0.24 0.12 -0.51 4.01 3.80 1aigM1 GLY 112 HA3 -0.11 0.20 0.64 -0.51 4.01 4.23 1aigM1 GLY 113 H -0.16 0.30 -0.01 -0.55 8.43 8.01 1aigM1 GLY 113 HA2 -0.08 0.17 0.47 -0.51 4.01 4.05 1aigM1 GLY 113 HA3 -0.10 0.05 0.11 -0.51 4.01 3.57 1aigM1 LEU 114 H -0.20 0.44 0.16 -0.55 8.37 8.23 1aigM1 LEU 114 HA -0.08 0.04 0.55 -0.75 4.35 4.12 1aigM1 LEU 114 HB2 -0.38 0.24 0.24 -0.04 1.64 1.70 1aigM1 LEU 114 HB3 -0.26 0.05 0.01 -0.04 1.64 1.39 1aigM1 LEU 114 HG -0.01 0.05 0.07 -0.04 1.64 1.71 1aigM1 LEU 114 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.87 1aigM1 LEU 114 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.77 1aigM1 TRP 115 H 0.03 0.08 -0.46 -0.55 7.97 7.06 1aigM1 TRP 115 HA 0.06 0.04 0.26 -0.75 4.62 4.23 1aigM1 TRP 115 HB2 -0.09 0.19 -0.23 -0.04 3.23 3.06 1aigM1 TRP 115 HB3 -0.12 0.13 -0.01 -0.04 3.23 3.19 1aigM1 TRP 115 HD1 0.11 0.20 -0.14 -0.04 7.22 7.35 1aigM1 TRP 115 HE1 -0.58 0.23 0.01 -0.04 10.20 9.82 1aigM1 TRP 115 HE3 -0.28 0.01 -0.15 -0.04 7.59 7.13 1aigM1 TRP 115 HZ2 -0.30 0.04 -0.03 -0.04 7.44 7.11 1aigM1 TRP 115 HZ3 -0.78 -0.01 0.02 -0.04 7.13 6.31 1aigM1 TRP 115 HH2 -0.18 0.14 0.09 -0.04 7.19 7.20 1aigM1 LEU 116 H 0.09 0.43 -0.20 -0.55 8.37 8.14 1aigM1 LEU 116 HA -0.48 0.07 0.47 -0.75 4.35 3.66 1aigM1 LEU 116 HB2 -0.17 0.11 0.19 -0.04 1.64 1.73 1aigM1 LEU 116 HB3 -0.41 -0.06 0.03 -0.04 1.64 1.16 1aigM1 LEU 116 HG 0.09 0.07 0.10 -0.04 1.64 1.86 1aigM1 LEU 116 HD13 -0.03 0.01 0.05 -0.04 0.93 0.93 1aigM1 LEU 116 HD23 -0.95 -0.00 0.02 -0.04 0.89 -0.08 1aigM1 ILE 117 H -0.15 0.47 -0.21 -0.55 8.25 7.81 1aigM1 ILE 117 HA -0.29 0.01 0.39 -0.75 4.18 3.55 1aigM1 ILE 117 HB -0.04 0.08 0.18 -0.04 1.89 2.07 1aigM1 ILE 117 HG12 -0.19 -0.05 0.03 -0.04 1.49 1.24 1aigM1 ILE 117 HG13 -0.14 0.24 0.08 -0.04 1.21 1.34 1aigM1 ILE 117 HG23 -0.02 -0.02 -0.03 -0.04 0.93 0.81 1aigM1 ILE 117 HD13 -0.01 -0.03 -0.03 -0.04 0.88 0.77 1aigM1 ALA 118 H -0.13 0.54 -0.22 -0.55 8.40 8.03 1aigM1 ALA 118 HA 0.18 -0.03 0.40 -0.75 4.34 4.13 1aigM1 ALA 118 HB3 -0.33 0.06 0.12 -0.04 1.41 1.22 1aigM1 SER 119 H -0.39 0.54 -0.16 -0.55 8.46 7.90 1aigM1 SER 119 HA 0.01 -0.00 0.44 -0.75 4.49 4.19 1aigM1 SER 119 HB2 -0.68 0.09 0.14 -0.04 3.95 3.47 1aigM1 SER 119 HB3 -0.40 -0.03 0.06 -0.04 3.93 3.52 1aigM1 PHE 120 H -0.08 0.52 -0.18 -0.55 8.34 8.04 1aigM1 PHE 120 HA -0.07 0.02 0.47 -0.75 4.62 4.30 1aigM1 PHE 120 HB2 -0.34 0.05 0.11 -0.04 3.15 2.93 1aigM1 PHE 120 HB3 -0.52 0.13 0.18 -0.04 3.06 2.82 1aigM1 PHE 120 HD2 -0.63 0.04 -0.03 -0.04 7.28 6.61 1aigM1 PHE 120 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.28 1aigM1 PHE 120 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 1aigM1 PHE 121 H 0.02 0.57 -0.10 -0.55 8.34 8.27 1aigM1 PHE 121 HA -0.11 -0.05 0.44 -0.75 4.62 4.15 1aigM1 PHE 121 HB2 0.16 0.14 0.17 -0.04 3.15 3.58 1aigM1 PHE 121 HB3 0.12 0.10 0.06 -0.04 3.06 3.30 1aigM1 PHE 121 HD2 0.04 -0.02 -0.08 -0.04 7.28 7.18 1aigM1 PHE 121 HE2 0.17 -0.03 -0.03 -0.04 7.38 7.46 1aigM1 PHE 121 HZ 0.12 -0.02 -0.01 -0.04 7.32 7.37 1aigM1 MET 122 H 0.12 0.58 -0.12 -0.55 8.47 8.50 1aigM1 MET 122 HA -0.47 -0.03 0.35 -0.75 4.52 3.62 1aigM1 MET 122 HB2 -0.84 0.06 0.12 -0.04 2.15 1.45 1aigM1 MET 122 HB3 0.11 0.12 0.14 -0.04 2.03 2.36 1aigM1 MET 122 HG2 0.06 -0.01 -0.15 -0.04 2.63 2.48 1aigM1 MET 122 HG3 -0.97 -0.09 0.05 -0.04 2.56 1.51 1aigM1 MET 122 HE3 0.59 0.02 -0.03 -0.04 2.10 2.63 1aigM1 PHE 123 H 0.33 0.63 -0.20 -0.55 8.34 8.56 1aigM1 PHE 123 HA 0.71 -0.01 0.26 -0.75 4.62 4.82 1aigM1 PHE 123 HB2 0.04 0.14 0.16 -0.04 3.15 3.44 1aigM1 PHE 123 HB3 -0.05 0.10 0.22 -0.04 3.06 3.28 1aigM1 PHE 123 HD2 -0.79 0.03 -0.12 -0.04 7.28 6.36 1aigM1 PHE 123 HE2 -0.31 -0.02 -0.04 -0.04 7.38 6.97 1aigM1 PHE 123 HZ -0.53 -0.01 -0.03 -0.04 7.32 6.71 1aigM1 VAL 124 H 0.07 0.56 -0.13 -0.55 8.24 8.19 1aigM1 VAL 124 HA 0.18 -0.02 0.30 -0.75 4.13 3.84 1aigM1 VAL 124 HB -0.04 0.10 0.15 -0.04 2.12 2.29 1aigM1 VAL 124 HG13 0.08 -0.03 -0.07 -0.04 0.97 0.91 1aigM1 VAL 124 HG23 -0.44 0.06 0.06 -0.04 0.95 0.59 1aigM1 ALA 125 H 0.00 0.62 -0.10 -0.55 8.40 8.38 1aigM1 ALA 125 HA 0.06 -0.05 0.47 -0.75 4.34 4.07 1aigM1 ALA 125 HB3 -0.13 0.02 0.06 -0.04 1.41 1.33 1aigM1 VAL 126 H -0.26 0.69 -0.12 -0.55 8.24 8.01 1aigM1 VAL 126 HA -0.28 -0.01 0.38 -0.75 4.13 3.47 1aigM1 VAL 126 HB -1.10 0.17 0.10 -0.04 2.12 1.25 1aigM1 VAL 126 HG13 -1.34 -0.03 -0.06 -0.04 0.97 -0.50 1aigM1 VAL 126 HG23 -0.99 0.02 0.02 -0.04 0.95 -0.04 1aigM1 TRP 127 H -0.01 0.58 -0.06 -0.55 7.97 7.93 1aigM1 TRP 127 HA -0.09 0.05 0.56 -0.75 4.62 4.40 1aigM1 TRP 127 HB2 -0.25 0.15 0.16 -0.04 3.23 3.25 1aigM1 TRP 127 HB3 -0.09 -0.08 0.03 -0.04 3.23 3.06 1aigM1 TRP 127 HD1 -1.70 0.19 0.03 -0.04 7.22 5.70 1aigM1 TRP 127 HE1 -0.85 0.01 -0.02 -0.04 10.20 9.30 1aigM1 TRP 127 HE3 -0.20 -0.08 0.06 -0.04 7.59 7.33 1aigM1 TRP 127 HZ2 -0.08 0.02 -0.04 -0.04 7.44 7.30 1aigM1 TRP 127 HZ3 -1.08 -0.02 -0.02 -0.04 7.13 5.97 1aigM1 TRP 127 HH2 -0.30 0.00 -0.03 -0.04 7.19 6.82 1aigM1 SER 128 H 0.19 0.76 -0.03 -0.55 8.46 8.83 1aigM1 SER 128 HA 0.21 0.00 0.53 -0.75 4.49 4.48 1aigM1 SER 128 HB2 0.14 -0.08 0.08 -0.04 3.95 4.04 1aigM1 SER 128 HB3 0.15 -0.01 0.08 -0.04 3.93 4.11 1aigM1 TRP 129 H 0.32 0.51 -0.21 -0.55 7.97 8.05 1aigM1 TRP 129 HA 0.05 -0.03 0.34 -0.75 4.62 4.22 1aigM1 TRP 129 HB2 0.01 0.18 0.16 -0.04 3.23 3.54 1aigM1 TRP 129 HB3 0.20 0.10 0.07 -0.04 3.23 3.56 1aigM1 TRP 129 HD1 -0.03 0.01 -0.15 -0.04 7.22 7.01 1aigM1 TRP 129 HE1 -0.21 -0.00 -0.03 -0.04 10.20 9.91 1aigM1 TRP 129 HE3 -0.00 0.01 -0.01 -0.04 7.59 7.54 1aigM1 TRP 129 HZ2 -0.08 0.00 -0.01 -0.04 7.44 7.31 1aigM1 TRP 129 HZ3 -0.01 0.02 -0.01 -0.04 7.13 7.09 1aigM1 TRP 129 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.12 1aigM1 TRP 130 H 0.37 0.50 -0.24 -0.55 7.97 8.05 1aigM1 TRP 130 HA 0.32 0.00 0.50 -0.75 4.62 4.69 1aigM1 TRP 130 HB2 -0.61 0.07 0.12 -0.04 3.23 2.77 1aigM1 TRP 130 HB3 0.04 0.18 0.17 -0.04 3.23 3.57 1aigM1 TRP 130 HD1 -0.25 -0.04 -0.04 -0.04 7.22 6.85 1aigM1 TRP 130 HE1 0.17 0.46 0.07 -0.04 10.20 10.86 1aigM1 TRP 130 HE3 0.23 0.10 -0.14 -0.04 7.59 7.75 1aigM1 TRP 130 HZ2 0.35 -0.02 -0.09 -0.04 7.44 7.63 1aigM1 TRP 130 HZ3 0.03 -0.00 -0.04 -0.04 7.13 7.07 1aigM1 TRP 130 HH2 0.07 -0.00 -0.04 -0.04 7.19 7.18 1aigM1 GLY 131 H 0.32 0.50 -0.15 -0.55 8.43 8.56 1aigM1 GLY 131 HA2 -0.19 0.01 0.43 -0.51 4.01 3.74 1aigM1 GLY 131 HA3 0.06 0.05 0.38 -0.51 4.01 4.00 1aigM1 ARG 132 H -0.11 0.60 -0.22 -0.55 8.46 8.18 1aigM1 ARG 132 HA -0.23 -0.11 0.34 -0.75 4.34 3.59 1aigM1 ARG 132 HB2 -0.24 -0.06 0.01 -0.04 1.90 1.57 1aigM1 ARG 132 HB3 -0.47 0.25 0.18 -0.04 1.80 1.72 1aigM1 ARG 132 HG2 -0.69 0.05 -0.14 -0.04 1.67 0.85 1aigM1 ARG 132 HG3 -0.37 -0.12 0.02 -0.04 1.67 1.16 1aigM1 ARG 132 HD2 -0.42 -0.14 -0.08 -0.04 3.22 2.54 1aigM1 ARG 132 HD3 -1.30 0.07 -0.02 -0.04 3.22 1.92 1aigM1 THR 133 H -0.29 0.51 -0.22 -0.55 8.28 7.74 1aigM1 THR 133 HA -0.30 -0.00 0.49 -0.75 4.39 3.83 1aigM1 THR 133 HB -0.17 0.20 0.23 -0.04 4.32 4.53 1aigM1 THR 133 HG23 -0.09 -0.04 -0.22 -0.04 1.22 0.83 1aigM1 TYR 134 H -0.44 0.48 -0.21 -0.55 8.29 7.57 1aigM1 TYR 134 HA -0.51 0.01 0.62 -0.75 4.56 3.92 1aigM1 TYR 134 HB2 -1.04 0.04 0.14 -0.04 3.06 2.16 1aigM1 TYR 134 HB3 -0.53 0.16 0.23 -0.04 2.98 2.80 1aigM1 TYR 134 HD2 -0.51 -0.01 -0.10 -0.04 7.15 6.49 1aigM1 TYR 134 HE2 -0.28 -0.00 -0.02 -0.04 6.85 6.50 1aigM1 LEU 135 H -0.16 0.58 0.09 -0.55 8.37 8.33 1aigM1 LEU 135 HA -0.09 0.02 0.33 -0.75 4.35 3.86 1aigM1 LEU 135 HB2 -0.15 0.00 0.12 -0.04 1.64 1.56 1aigM1 LEU 135 HB3 -0.11 -0.04 0.06 -0.04 1.64 1.51 1aigM1 LEU 135 HG -0.05 0.21 0.14 -0.04 1.64 1.90 1aigM1 LEU 135 HD13 -0.04 -0.03 -0.03 -0.04 0.93 0.78 1aigM1 LEU 135 HD23 0.05 -0.00 0.00 -0.04 0.89 0.90 1aigM1 ARG 136 H -0.29 0.63 -0.10 -0.55 8.46 8.15 1aigM1 ARG 136 HA -0.35 0.01 0.43 -0.75 4.34 3.68 1aigM1 ARG 136 HB2 -0.30 0.11 0.10 -0.04 1.90 1.77 1aigM1 ARG 136 HB3 -0.29 -0.01 0.08 -0.04 1.80 1.53 1aigM1 ARG 136 HG2 -0.35 -0.04 0.13 -0.04 1.67 1.37 1aigM1 ARG 136 HG3 -0.36 0.02 0.05 -0.04 1.67 1.34 1aigM1 ARG 136 HD2 -0.50 -0.07 0.00 -0.04 3.22 2.61 1aigM1 ARG 136 HD3 -0.45 0.03 0.03 -0.04 3.22 2.79 1aigM1 ALA 137 H -0.31 0.33 -0.47 -0.55 8.40 7.40 1aigM1 ALA 137 HA -0.22 0.05 0.58 -0.75 4.34 4.00 1aigM1 ALA 137 HB3 -0.34 0.08 0.04 -0.04 1.41 1.15 1aigM1 GLN 138 H -0.31 0.33 -0.08 -0.55 8.47 7.86 1aigM1 GLN 138 HA -0.21 0.11 0.46 -0.75 4.36 3.97 1aigM1 GLN 138 HB2 -0.29 0.02 0.08 -0.04 2.15 1.91 1aigM1 GLN 138 HB3 -0.15 0.09 0.19 -0.04 2.02 2.10 1aigM1 GLN 138 HG2 -0.07 0.01 -0.18 -0.04 2.40 2.12 1aigM1 GLN 138 HG3 -0.08 -0.00 0.03 -0.04 2.39 2.29 1aigM1 GLN 138 HE21 0.17 -0.02 -0.02 -0.04 6.97 7.07 1aigM1 GLN 138 HE22 0.02 0.01 -0.01 -0.04 7.69 7.68 1aigM1 ALA 139 H -0.19 0.55 -0.06 -0.55 8.40 8.16 1aigM1 ALA 139 HA -0.10 0.07 0.32 -0.75 4.34 3.88 1aigM1 ALA 139 HB3 -0.18 0.01 -0.03 -0.04 1.41 1.17 1aigM1 LEU 140 H -0.16 0.22 -0.56 -0.55 8.37 7.32 1aigM1 LEU 140 HA -0.09 0.10 0.84 -0.75 4.35 4.45 1aigM1 LEU 140 HB2 -0.14 0.05 0.14 -0.04 1.64 1.66 1aigM1 LEU 140 HB3 -0.10 -0.06 0.12 -0.04 1.64 1.56 1aigM1 LEU 140 HG -0.14 -0.04 -0.18 -0.04 1.64 1.23 1aigM1 LEU 140 HD13 -0.13 0.03 0.02 -0.04 0.93 0.81 1aigM1 LEU 140 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.70 1aigM1 GLY 141 H -0.12 0.27 -0.38 -0.55 8.43 7.65 1aigM1 GLY 141 HA2 -0.09 0.05 0.34 -0.51 4.01 3.80 1aigM1 GLY 141 HA3 -0.07 -0.01 0.41 -0.51 4.01 3.84 1aigM1 MET 142 H -0.13 0.24 -0.23 -0.55 8.47 7.80 1aigM1 MET 142 HA -0.08 0.03 0.52 -0.75 4.52 4.24 1aigM1 MET 142 HB2 -0.15 0.01 0.14 -0.04 2.15 2.11 1aigM1 MET 142 HB3 -0.11 -0.08 0.14 -0.04 2.03 1.94 1aigM1 MET 142 HG2 -0.09 -0.03 0.01 -0.04 2.63 2.48 1aigM1 MET 142 HG3 -0.10 0.10 -0.17 -0.04 2.56 2.35 1aigM1 MET 142 HE3 -0.09 -0.02 0.03 -0.04 2.10 1.98 1aigM1 GLY 143 H -0.03 0.05 0.17 -0.55 8.43 8.07 1aigM1 GLY 143 HA2 -0.06 0.15 0.51 -0.51 4.01 4.10 1aigM1 GLY 143 HA3 0.16 -0.02 0.37 -0.51 4.01 4.00 1aigM1 LYS 144 H -0.25 0.18 0.13 -0.55 8.42 7.92 1aigM1 LYS 144 HA -0.46 0.27 0.61 -0.75 4.32 3.98 1aigM1 LYS 144 HB2 -0.64 0.02 0.12 -0.04 1.87 1.32 1aigM1 LYS 144 HB3 -0.99 -0.04 0.20 -0.04 1.79 0.92 1aigM1 LYS 144 HG2 -0.36 0.01 0.02 -0.04 1.46 1.09 1aigM1 LYS 144 HG3 -0.55 0.02 0.02 -0.04 1.46 0.91 1aigM1 LYS 144 HD2 -1.64 -0.02 0.03 -0.04 1.69 0.01 1aigM1 LYS 144 HD3 -0.63 0.08 -0.29 -0.04 1.68 0.80 1aigM1 LYS 144 HE2 -0.78 -0.04 -0.04 -0.04 2.99 2.09 1aigM1 LYS 144 HE3 -0.62 -0.04 -0.10 -0.04 2.99 2.19 1aigM1 HIS 145 H 0.04 0.19 -0.54 -0.55 8.41 7.55 1aigM1 HIS 145 HA -0.02 0.06 0.18 -0.75 4.63 4.09 1aigM1 HIS 145 HB2 -0.10 0.03 0.05 -0.04 3.26 3.20 1aigM1 HIS 145 HB3 -0.06 0.05 -0.02 -0.04 3.20 3.13 1aigM1 HIS 145 HD2 -0.01 0.03 -0.00 -0.04 6.97 6.94 1aigM1 HIS 145 HE1 -0.02 0.04 0.04 -0.04 7.75 7.77 1aigM1 THR 146 H -0.07 0.19 -0.09 -0.55 8.28 7.77 1aigM1 THR 146 HA -0.01 0.06 0.49 -0.75 4.39 4.18 1aigM1 THR 146 HB -0.14 0.08 0.08 -0.04 4.32 4.31 1aigM1 THR 146 HG23 -0.09 0.02 -0.04 -0.04 1.22 1.07 1aigM1 ALA 147 H -0.30 0.24 -0.30 -0.55 8.40 7.50 1aigM1 ALA 147 HA -0.04 0.04 0.37 -0.75 4.34 3.95 1aigM1 ALA 147 HB3 -0.57 0.05 0.01 -0.04 1.41 0.86 1aigM1 TRP 148 H -0.11 0.39 -0.08 -0.55 7.97 7.62 1aigM1 TRP 148 HA 0.22 0.07 0.44 -0.75 4.62 4.60 1aigM1 TRP 148 HB2 -0.04 0.06 0.11 -0.04 3.23 3.32 1aigM1 TRP 148 HB3 -0.03 -0.01 0.02 -0.04 3.23 3.17 1aigM1 TRP 148 HD1 -0.14 -0.04 -0.08 -0.04 7.22 6.92 1aigM1 TRP 148 HE1 -0.04 -0.02 -0.04 -0.04 10.20 10.06 1aigM1 TRP 148 HE3 0.36 0.03 -0.15 -0.04 7.59 7.78 1aigM1 TRP 148 HZ2 0.13 0.00 -0.01 -0.04 7.44 7.52 1aigM1 TRP 148 HZ3 0.48 0.02 -0.06 -0.04 7.13 7.53 1aigM1 TRP 148 HH2 0.20 0.02 -0.02 -0.04 7.19 7.35 1aigM1 ALA 149 H 0.18 0.59 -0.06 -0.55 8.40 8.57 1aigM1 ALA 149 HA 0.06 0.02 0.42 -0.75 4.34 4.08 1aigM1 ALA 149 HB3 0.04 0.02 0.12 -0.04 1.41 1.56 1aigM1 PHE 150 H 0.34 0.53 -0.15 -0.55 8.34 8.51 1aigM1 PHE 150 HA 0.09 -0.01 0.40 -0.75 4.62 4.34 1aigM1 PHE 150 HB2 0.13 0.09 0.15 -0.04 3.15 3.48 1aigM1 PHE 150 HB3 0.41 0.13 0.09 -0.04 3.06 3.66 1aigM1 PHE 150 HD2 0.10 -0.04 0.07 -0.04 7.28 7.37 1aigM1 PHE 150 HE2 0.08 -0.03 -0.18 -0.04 7.38 7.21 1aigM1 PHE 150 HZ -0.21 0.01 -0.01 -0.04 7.32 7.07 1aigM1 LEU 151 H 0.39 0.37 -0.47 -0.55 8.37 8.11 1aigM1 LEU 151 HA -0.13 -0.00 0.43 -0.75 4.35 3.89 1aigM1 LEU 151 HB2 0.27 0.29 0.22 -0.04 1.64 2.38 1aigM1 LEU 151 HB3 0.05 -0.05 0.01 -0.04 1.64 1.60 1aigM1 LEU 151 HG 0.35 0.13 0.06 -0.04 1.64 2.13 1aigM1 LEU 151 HD13 0.30 -0.02 0.00 -0.04 0.93 1.18 1aigM1 LEU 151 HD23 -0.45 -0.02 0.01 -0.04 0.89 0.39 1aigM1 SER 152 H 0.14 0.41 -0.16 -0.55 8.46 8.32 1aigM1 SER 152 HA 0.17 0.02 0.35 -0.75 4.49 4.27 1aigM1 SER 152 HB2 0.11 0.11 0.22 -0.04 3.95 4.35 1aigM1 SER 152 HB3 0.14 -0.02 0.16 -0.04 3.93 4.16 1aigM1 ALA 153 H 0.19 0.31 -0.16 -0.55 8.40 8.20 1aigM1 ALA 153 HA 0.15 -0.00 0.38 -0.75 4.34 4.12 1aigM1 ALA 153 HB3 0.22 0.04 0.11 -0.04 1.41 1.74 1aigM1 ILE 154 H -0.00 0.62 -0.05 -0.55 8.25 8.27 1aigM1 ILE 154 HA 0.02 -0.01 0.39 -0.75 4.18 3.83 1aigM1 ILE 154 HB -0.33 0.10 0.17 -0.04 1.89 1.78 1aigM1 ILE 154 HG12 -1.01 -0.05 0.00 -0.04 1.49 0.40 1aigM1 ILE 154 HG13 -0.84 0.06 0.06 -0.04 1.21 0.45 1aigM1 ILE 154 HG23 -0.65 -0.02 -0.12 -0.04 0.93 0.10 1aigM1 ILE 154 HD13 -1.50 -0.02 -0.09 -0.04 0.88 -0.77 1aigM1 TRP 155 H 0.28 0.63 -0.22 -0.55 7.97 8.12 1aigM1 TRP 155 HA 0.07 -0.03 0.42 -0.75 4.62 4.32 1aigM1 TRP 155 HB2 0.03 0.02 0.12 -0.04 3.23 3.36 1aigM1 TRP 155 HB3 0.05 0.26 0.21 -0.04 3.23 3.71 1aigM1 TRP 155 HD1 0.04 0.08 0.13 -0.04 7.22 7.43 1aigM1 TRP 155 HE1 0.01 0.08 0.04 -0.04 10.20 10.28 1aigM1 TRP 155 HE3 0.06 -0.02 0.04 -0.04 7.59 7.63 1aigM1 TRP 155 HZ2 -0.02 -0.01 -0.13 -0.04 7.44 7.24 1aigM1 TRP 155 HZ3 0.04 0.00 -0.03 -0.04 7.13 7.10 1aigM1 TRP 155 HH2 0.01 0.03 -0.04 -0.04 7.19 7.14 1aigM1 LEU 156 H 0.16 0.42 -0.00 -0.55 8.37 8.41 1aigM1 LEU 156 HA -0.30 -0.01 0.40 -0.75 4.35 3.68 1aigM1 LEU 156 HB2 0.07 0.04 0.22 -0.04 1.64 1.94 1aigM1 LEU 156 HB3 0.07 0.05 0.03 -0.04 1.64 1.74 1aigM1 LEU 156 HG 0.00 -0.04 0.02 -0.04 1.64 1.59 1aigM1 LEU 156 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.89 1aigM1 LEU 156 HD23 -0.12 -0.01 0.02 -0.04 0.89 0.74 1aigM1 TRP 157 H 0.26 0.40 -0.24 -0.55 7.97 7.85 1aigM1 TRP 157 HA -0.05 0.01 0.46 -0.75 4.62 4.29 1aigM1 TRP 157 HB2 -0.05 -0.03 0.08 -0.04 3.23 3.19 1aigM1 TRP 157 HB3 -0.08 0.14 0.20 -0.04 3.23 3.44 1aigM1 TRP 157 HD1 -0.04 -0.00 0.01 -0.04 7.22 7.15 1aigM1 TRP 157 HE1 -0.01 -0.00 -0.06 -0.04 10.20 10.09 1aigM1 TRP 157 HE3 -0.32 0.15 0.06 -0.04 7.59 7.44 1aigM1 TRP 157 HZ2 0.11 -0.04 -0.27 -0.04 7.44 7.20 1aigM1 TRP 157 HZ3 -1.02 -0.03 -0.04 -0.04 7.13 6.00 1aigM1 TRP 157 HH2 -0.45 0.00 0.03 -0.04 7.19 6.74 1aigM1 MET 158 H 0.09 0.62 -0.05 -0.55 8.47 8.58 1aigM1 MET 158 HA -0.30 0.01 0.30 -0.75 4.52 3.77 1aigM1 MET 158 HB2 0.17 0.13 0.24 -0.04 2.15 2.65 1aigM1 MET 158 HB3 0.15 -0.10 0.04 -0.04 2.03 2.07 1aigM1 MET 158 HG2 0.22 0.09 0.02 -0.04 2.63 2.91 1aigM1 MET 158 HG3 0.41 -0.05 -0.05 -0.04 2.56 2.83 1aigM1 MET 158 HE3 0.31 -0.01 -0.02 -0.04 2.10 2.35 1aigM1 VAL 159 H -0.29 0.63 -0.02 -0.55 8.24 8.01 1aigM1 VAL 159 HA -0.20 -0.11 0.45 -0.75 4.13 3.52 1aigM1 VAL 159 HB -0.53 0.08 0.21 -0.04 2.12 1.84 1aigM1 VAL 159 HG13 -0.31 0.08 -0.07 -0.04 0.97 0.62 1aigM1 VAL 159 HG23 -1.35 -0.01 0.02 -0.04 0.95 -0.43 1aigM1 LEU 160 H -0.18 0.55 -0.00 -0.55 8.37 8.19 1aigM1 LEU 160 HA -0.06 0.06 0.31 -0.75 4.35 3.90 1aigM1 LEU 160 HB2 -0.16 0.06 0.18 -0.04 1.64 1.67 1aigM1 LEU 160 HB3 -0.28 -0.04 0.02 -0.04 1.64 1.30 1aigM1 LEU 160 HG -0.12 0.00 0.10 -0.04 1.64 1.59 1aigM1 LEU 160 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1aigM1 LEU 160 HD23 -0.06 -0.00 0.01 -0.04 0.89 0.80 1aigM1 GLY 161 H -0.32 0.50 -0.11 -0.55 8.43 7.95 1aigM1 GLY 161 HA2 -0.18 0.10 0.80 -0.51 4.01 4.22 1aigM1 GLY 161 HA3 -0.53 -0.03 0.32 -0.51 4.01 3.26 1aigM1 PHE 162 H -0.05 0.41 -0.00 -0.55 8.34 8.14 1aigM1 PHE 162 HA 0.38 0.21 1.03 -0.75 4.62 5.48 1aigM1 PHE 162 HB2 0.00 -0.01 0.20 -0.04 3.15 3.30 1aigM1 PHE 162 HB3 0.16 -0.05 -0.02 -0.04 3.06 3.11 1aigM1 PHE 162 HD2 -0.25 0.00 0.00 -0.04 7.28 6.99 1aigM1 PHE 162 HE2 -0.74 -0.03 -0.09 -0.04 7.38 6.48 1aigM1 PHE 162 HZ 0.12 0.05 0.02 -0.04 7.32 7.47 1aigM1 ILE 163 H 0.16 0.63 0.25 -0.55 8.25 8.74 1aigM1 ILE 163 HA 0.13 0.01 0.37 -0.75 4.18 3.94 1aigM1 ILE 163 HB -0.02 -0.01 0.01 -0.04 1.89 1.83 1aigM1 ILE 163 HG12 0.18 -0.02 -0.01 -0.04 1.49 1.60 1aigM1 ILE 163 HG13 0.15 0.05 -0.11 -0.04 1.21 1.26 1aigM1 ILE 163 HG23 0.11 -0.00 -0.08 -0.04 0.93 0.92 1aigM1 ILE 163 HD13 0.30 -0.01 -0.05 -0.04 0.88 1.08 1aigM1 ARG 164 H 0.02 0.52 0.07 -0.55 8.46 8.51 1aigM1 ARG 164 HA 0.03 0.05 0.60 -0.75 4.34 4.27 1aigM1 ARG 164 HB2 0.01 -0.11 0.01 -0.04 1.90 1.76 1aigM1 ARG 164 HB3 0.08 0.16 0.03 -0.04 1.80 2.02 1aigM1 ARG 164 HG2 0.11 -0.08 -0.14 -0.04 1.67 1.52 1aigM1 ARG 164 HG3 0.07 0.04 0.08 -0.04 1.67 1.83 1aigM1 ARG 164 HD2 0.17 0.11 -0.04 -0.04 3.22 3.42 1aigM1 ARG 164 HD3 0.26 -0.02 -0.08 -0.04 3.22 3.34 1aigM1 PRO 165 HA 0.02 0.04 0.43 -0.51 4.44 4.42 1aigM1 PRO 165 HB2 0.22 0.05 -0.09 -0.04 2.28 2.43 1aigM1 PRO 165 HB3 0.16 0.10 0.10 -0.04 2.02 2.34 1aigM1 PRO 165 HG2 0.18 0.06 -0.17 -0.04 2.03 2.06 1aigM1 PRO 165 HG3 0.16 0.03 -0.22 -0.04 2.03 1.95 1aigM1 PRO 165 HD2 0.10 -0.10 -0.49 -0.04 3.68 3.15 1aigM1 PRO 165 HD3 0.08 0.25 -0.08 -0.04 3.65 3.85 1aigM1 ILE 166 H -0.00 0.44 -0.38 -0.55 8.25 7.76 1aigM1 ILE 166 HA -0.30 0.02 0.35 -0.75 4.18 3.50 1aigM1 ILE 166 HB 0.03 0.09 0.12 -0.04 1.89 2.09 1aigM1 ILE 166 HG12 -0.18 -0.06 -0.02 -0.04 1.49 1.20 1aigM1 ILE 166 HG13 -0.23 0.04 -0.08 -0.04 1.21 0.90 1aigM1 ILE 166 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.74 1aigM1 ILE 166 HD13 0.30 -0.03 -0.08 -0.04 0.88 1.03 1aigM1 LEU 167 H -0.01 0.43 -0.09 -0.55 8.37 8.15 1aigM1 LEU 167 HA -0.02 -0.01 0.34 -0.75 4.35 3.90 1aigM1 LEU 167 HB2 0.01 0.15 0.14 -0.04 1.64 1.90 1aigM1 LEU 167 HB3 0.01 -0.06 0.09 -0.04 1.64 1.64 1aigM1 LEU 167 HG 0.03 0.26 0.18 -0.04 1.64 2.07 1aigM1 LEU 167 HD13 0.04 -0.03 0.01 -0.04 0.93 0.91 1aigM1 LEU 167 HD23 0.02 -0.04 0.00 -0.04 0.89 0.83 1aigM1 MET 168 H -0.04 0.31 -0.58 -0.55 8.47 7.62 1aigM1 MET 168 HA -0.02 0.09 0.47 -0.75 4.52 4.31 1aigM1 MET 168 HB2 0.02 0.30 0.05 -0.04 2.15 2.48 1aigM1 MET 168 HB3 -0.02 -0.07 -0.02 -0.04 2.03 1.88 1aigM1 MET 168 HG2 0.04 -0.05 -0.01 -0.04 2.63 2.57 1aigM1 MET 168 HG3 -0.00 -0.05 0.11 -0.04 2.56 2.58 1aigM1 MET 168 HE3 0.04 0.02 -0.02 -0.04 2.10 2.10 1aigM1 GLY 169 H -0.10 0.43 -0.53 -0.55 8.43 7.67 1aigM1 GLY 169 HA2 -0.13 0.00 0.31 -0.51 4.01 3.68 1aigM1 GLY 169 HA3 -0.09 0.00 0.34 -0.51 4.01 3.76 1aigM1 SER 170 H -0.11 0.24 -0.56 -0.55 8.46 7.48 1aigM1 SER 170 HA -0.17 0.10 0.84 -0.75 4.49 4.51 1aigM1 SER 170 HB2 -0.04 0.06 -0.05 -0.04 3.95 3.88 1aigM1 SER 170 HB3 -0.03 0.03 0.00 -0.04 3.93 3.90 1aigM1 TRP 171 H -0.00 0.47 0.15 -0.55 7.97 8.05 1aigM1 TRP 171 HA 0.01 0.15 0.69 -0.75 4.62 4.71 1aigM1 TRP 171 HB2 0.00 0.03 0.11 -0.04 3.23 3.34 1aigM1 TRP 171 HB3 -0.16 -0.05 0.08 -0.04 3.23 3.06 1aigM1 TRP 171 HD1 0.18 0.10 0.00 -0.04 7.22 7.46 1aigM1 TRP 171 HE1 0.40 0.05 -0.29 -0.04 10.20 10.32 1aigM1 TRP 171 HE3 0.21 0.01 0.05 -0.04 7.59 7.82 1aigM1 TRP 171 HZ2 0.41 -0.02 -0.03 -0.04 7.44 7.76 1aigM1 TRP 171 HZ3 0.16 0.06 0.09 -0.04 7.13 7.40 1aigM1 TRP 171 HH2 0.26 -0.06 -0.01 -0.04 7.19 7.34 1aigM1 SER 172 H 0.06 0.04 -0.17 -0.55 8.46 7.84 1aigM1 SER 172 HA -0.14 0.12 0.35 -0.75 4.49 4.06 1aigM1 SER 172 HB2 0.01 -0.04 0.02 -0.04 3.95 3.89 1aigM1 SER 172 HB3 0.03 0.10 -0.11 -0.04 3.93 3.91 1aigM1 GLU 173 H 0.05 0.09 -0.69 -0.55 8.60 7.51 1aigM1 GLU 173 HA 0.18 0.03 0.42 -0.75 4.29 4.17 1aigM1 GLU 173 HB2 0.10 0.12 -0.00 -0.04 2.09 2.26 1aigM1 GLU 173 HB3 0.19 0.00 -0.08 -0.04 1.99 2.06 1aigM1 GLU 173 HG2 0.04 -0.15 -0.08 -0.04 2.34 2.10 1aigM1 GLU 173 HG3 0.04 0.04 -0.02 -0.04 2.34 2.35 1aigM1 ALA 174 H 0.05 0.23 -0.21 -0.55 8.40 7.92 1aigM1 ALA 174 HA 0.04 0.18 0.55 -0.75 4.34 4.36 1aigM1 ALA 174 HB3 0.09 -0.01 0.14 -0.04 1.41 1.58 1aigM1 VAL 175 H -0.39 0.06 0.10 -0.55 8.24 7.47 1aigM1 VAL 175 HA -1.44 0.09 0.40 -0.75 4.13 2.43 1aigM1 VAL 175 HB -0.44 -0.06 0.07 -0.04 2.12 1.64 1aigM1 VAL 175 HG13 -0.44 0.03 0.03 -0.04 0.97 0.56 1aigM1 VAL 175 HG23 -1.48 0.01 0.00 -0.04 0.95 -0.56 1aigM1 PRO 176 HA -0.01 0.19 0.55 -0.51 4.44 4.66 1aigM1 PRO 176 HB2 0.13 -0.09 -0.28 -0.04 2.28 1.99 1aigM1 PRO 176 HB3 0.02 0.05 -0.01 -0.04 2.02 2.04 1aigM1 PRO 176 HG2 0.12 -0.14 -0.32 -0.04 2.03 1.64 1aigM1 PRO 176 HG3 0.15 0.05 -0.10 -0.04 2.03 2.09 1aigM1 PRO 176 HD2 -0.23 0.01 0.19 -0.04 3.68 3.60 1aigM1 PRO 176 HD3 0.00 0.30 0.16 -0.04 3.65 4.08 1aigM1 TYR 177 H 0.32 0.67 0.16 -0.55 8.29 8.89 1aigM1 TYR 177 HA 0.17 0.15 0.77 -0.75 4.56 4.90 1aigM1 TYR 177 HB2 0.24 -0.08 0.30 -0.04 3.06 3.47 1aigM1 TYR 177 HB3 0.09 -0.04 0.09 -0.04 2.98 3.07 1aigM1 TYR 177 HD2 0.19 -0.01 0.02 -0.04 7.15 7.30 1aigM1 TYR 177 HE2 -0.37 0.04 -0.03 -0.04 6.85 6.44 1aigM1 GLY 178 H 0.19 0.47 0.03 -0.55 8.43 8.57 1aigM1 GLY 178 HA2 0.39 0.13 0.41 -0.51 4.01 4.43 1aigM1 GLY 178 HA3 0.22 0.12 0.39 -0.51 4.01 4.23 1aigM1 ILE 179 H 0.01 0.30 0.15 -0.55 8.25 8.16 1aigM1 ILE 179 HA -0.02 0.09 0.48 -0.75 4.18 3.97 1aigM1 ILE 179 HB -0.65 0.08 0.29 -0.04 1.89 1.57 1aigM1 ILE 179 HG12 -0.03 0.01 0.04 -0.04 1.49 1.47 1aigM1 ILE 179 HG13 -0.37 -0.01 -0.01 -0.04 1.21 0.79 1aigM1 ILE 179 HG23 -0.86 0.00 -0.06 -0.04 0.93 -0.03 1aigM1 ILE 179 HD13 -0.11 0.00 -0.03 -0.04 0.88 0.70 1aigM1 PHE 180 H -0.14 0.57 0.20 -0.55 8.34 8.42 1aigM1 PHE 180 HA -0.11 0.05 0.53 -0.75 4.62 4.34 1aigM1 PHE 180 HB2 -0.24 0.23 0.22 -0.04 3.15 3.32 1aigM1 PHE 180 HB3 -0.19 -0.02 0.03 -0.04 3.06 2.85 1aigM1 PHE 180 HD2 -0.70 -0.00 -0.14 -0.04 7.28 6.40 1aigM1 PHE 180 HE2 -0.45 0.01 -0.04 -0.04 7.38 6.87 1aigM1 PHE 180 HZ 0.04 0.01 -0.02 -0.04 7.32 7.31 1aigM1 SER 181 H 0.15 0.19 -0.22 -0.55 8.46 8.04 1aigM1 SER 181 HA 0.14 0.03 0.22 -0.75 4.49 4.12 1aigM1 SER 181 HB2 0.16 0.04 -0.07 -0.04 3.95 4.04 1aigM1 SER 181 HB3 0.15 0.09 -0.06 -0.04 3.93 4.07 1aigM1 HIS 182 H 0.30 0.38 -0.49 -0.55 8.41 8.06 1aigM1 HIS 182 HA 0.14 0.07 0.52 -0.75 4.63 4.61 1aigM1 HIS 182 HB2 -0.02 0.00 0.12 -0.04 3.26 3.32 1aigM1 HIS 182 HB3 0.06 0.23 0.19 -0.04 3.20 3.64 1aigM1 HIS 182 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.91 1aigM1 HIS 182 HE1 0.03 -0.07 0.02 -0.04 7.75 7.69 1aigM1 LEU 183 H 0.05 0.37 -0.15 -0.55 8.37 8.08 1aigM1 LEU 183 HA -0.19 0.03 0.61 -0.75 4.35 4.05 1aigM1 LEU 183 HB2 -0.04 0.14 0.23 -0.04 1.64 1.93 1aigM1 LEU 183 HB3 -0.08 -0.07 0.10 -0.04 1.64 1.54 1aigM1 LEU 183 HG 0.03 0.31 0.18 -0.04 1.64 2.12 1aigM1 LEU 183 HD13 0.01 -0.03 0.02 -0.04 0.93 0.88 1aigM1 LEU 183 HD23 -0.15 -0.02 0.03 -0.04 0.89 0.70 1aigM1 ASP 184 H 0.06 0.55 -0.08 -0.55 8.40 8.38 1aigM1 ASP 184 HA 0.01 -0.03 0.34 -0.75 4.63 4.19 1aigM1 ASP 184 HB2 0.10 0.16 0.06 -0.04 2.71 2.99 1aigM1 ASP 184 HB3 0.04 -0.04 0.03 -0.04 2.70 2.70 1aigM1 TRP 185 H 0.28 0.42 -0.24 -0.55 7.97 7.89 1aigM1 TRP 185 HA 0.04 0.06 0.49 -0.75 4.62 4.46 1aigM1 TRP 185 HB2 0.05 0.07 0.15 -0.04 3.23 3.46 1aigM1 TRP 185 HB3 0.03 0.08 0.20 -0.04 3.23 3.49 1aigM1 TRP 185 HD1 0.03 -0.02 0.02 -0.04 7.22 7.21 1aigM1 TRP 185 HE1 0.06 0.37 -0.16 -0.04 10.20 10.42 1aigM1 TRP 185 HE3 -0.05 -0.00 -0.17 -0.04 7.59 7.33 1aigM1 TRP 185 HZ2 0.09 0.25 0.02 -0.04 7.44 7.76 1aigM1 TRP 185 HZ3 -0.34 -0.08 -0.02 -0.04 7.13 6.65 1aigM1 TRP 185 HH2 -0.50 -0.02 -0.01 -0.04 7.19 6.63 1aigM1 THR 186 H 0.30 0.50 -0.14 -0.55 8.28 8.39 1aigM1 THR 186 HA 0.06 0.03 0.40 -0.75 4.39 4.12 1aigM1 THR 186 HB 0.03 0.12 0.22 -0.04 4.32 4.66 1aigM1 THR 186 HG23 0.04 -0.04 -0.00 -0.04 1.22 1.18 1aigM1 ASN 187 H 0.01 0.55 -0.13 -0.55 8.53 8.41 1aigM1 ASN 187 HA -0.05 -0.03 0.36 -0.75 4.76 4.28 1aigM1 ASN 187 HB2 -0.04 -0.01 0.09 -0.04 2.88 2.89 1aigM1 ASN 187 HB3 -0.02 0.09 0.19 -0.04 2.79 3.01 1aigM1 ASN 187 HD21 -0.03 -0.04 -0.05 -0.04 7.03 6.86 1aigM1 ASN 187 HD22 -0.03 0.09 0.03 -0.04 7.74 7.79 1aigM1 ASN 188 H -0.06 0.66 -0.09 -0.55 8.53 8.50 1aigM1 ASN 188 HA -0.08 -0.08 0.34 -0.75 4.76 4.18 1aigM1 ASN 188 HB2 -0.06 0.00 0.18 -0.04 2.88 2.97 1aigM1 ASN 188 HB3 -0.15 0.19 0.24 -0.04 2.79 3.02 1aigM1 ASN 188 HD21 -0.15 -0.03 -0.07 -0.04 7.03 6.73 1aigM1 ASN 188 HD22 -0.27 0.15 -0.16 -0.04 7.74 7.42 1aigM1 PHE 189 H -0.22 0.54 -0.35 -0.55 8.34 7.75 1aigM1 PHE 189 HA -0.29 0.03 0.27 -0.75 4.62 3.88 1aigM1 PHE 189 HB2 -1.32 0.14 0.10 -0.04 3.15 2.03 1aigM1 PHE 189 HB3 -0.46 0.05 0.18 -0.04 3.06 2.79 1aigM1 PHE 189 HD2 -0.50 0.00 -0.12 -0.04 7.28 6.62 1aigM1 PHE 189 HE2 -0.11 0.01 -0.04 -0.04 7.38 7.20 1aigM1 PHE 189 HZ -0.20 0.16 0.04 -0.04 7.32 7.27 1aigM1 SER 190 H -0.00 0.49 -0.06 -0.55 8.46 8.34 1aigM1 SER 190 HA 0.05 0.02 0.34 -0.75 4.49 4.14 1aigM1 SER 190 HB2 -0.10 0.05 0.15 -0.04 3.95 4.00 1aigM1 SER 190 HB3 -0.08 0.23 0.22 -0.04 3.93 4.25 1aigM1 LEU 191 H -0.06 0.54 -0.14 -0.55 8.37 8.16 1aigM1 LEU 191 HA -0.04 -0.09 0.43 -0.75 4.35 3.91 1aigM1 LEU 191 HB2 -0.07 0.18 0.16 -0.04 1.64 1.88 1aigM1 LEU 191 HB3 -0.08 0.08 0.17 -0.04 1.64 1.77 1aigM1 LEU 191 HG -0.04 -0.01 0.03 -0.04 1.64 1.58 1aigM1 LEU 191 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.86 1aigM1 LEU 191 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 1aigM1 VAL 192 H -0.16 0.71 0.06 -0.55 8.24 8.30 1aigM1 VAL 192 HA -0.18 0.00 0.40 -0.75 4.13 3.60 1aigM1 VAL 192 HB -0.28 -0.04 0.16 -0.04 2.12 1.92 1aigM1 VAL 192 HG13 -0.16 0.05 0.07 -0.04 0.97 0.89 1aigM1 VAL 192 HG23 -0.51 0.04 -0.05 -0.04 0.95 0.38 1aigM1 HIS 193 H -0.09 0.27 -0.52 -0.55 8.41 7.52 1aigM1 HIS 193 HA -0.14 0.39 1.04 -0.75 4.63 5.16 1aigM1 HIS 193 HB2 -0.15 0.05 0.04 -0.04 3.26 3.17 1aigM1 HIS 193 HB3 0.11 -0.18 0.06 -0.04 3.20 3.15 1aigM1 HIS 193 HD2 -0.23 -0.05 0.06 -0.04 6.97 6.71 1aigM1 HIS 193 HE1 -0.77 0.01 -0.07 -0.04 7.75 6.86 1aigM1 GLY 194 H -0.01 0.43 -0.10 -0.55 8.43 8.20 1aigM1 GLY 194 HA2 0.06 0.07 0.38 -0.51 4.01 4.01 1aigM1 GLY 194 HA3 0.10 -0.10 0.39 -0.51 4.01 3.89 1aigM1 ASN 195 H 0.09 0.46 0.12 -0.55 8.53 8.65 1aigM1 ASN 195 HA 0.04 -0.03 0.36 -0.75 4.76 4.37 1aigM1 ASN 195 HB2 0.20 0.05 -0.09 -0.04 2.88 2.99 1aigM1 ASN 195 HB3 0.55 0.10 0.17 -0.04 2.79 3.56 1aigM1 ASN 195 HD21 0.21 0.03 -0.03 -0.04 7.03 7.20 1aigM1 ASN 195 HD22 0.29 0.05 -0.03 -0.04 7.74 8.01 1aigM1 LEU 196 H -0.13 0.15 0.12 -0.55 8.37 7.96 1aigM1 LEU 196 HA -0.13 0.15 0.38 -0.75 4.35 4.00 1aigM1 LEU 196 HB2 -0.18 -0.00 0.13 -0.04 1.64 1.55 1aigM1 LEU 196 HB3 -0.68 0.02 0.02 -0.04 1.64 0.97 1aigM1 LEU 196 HG -0.54 -0.07 0.09 -0.04 1.64 1.08 1aigM1 LEU 196 HD13 -0.04 0.04 -0.05 -0.04 0.93 0.84 1aigM1 LEU 196 HD23 -0.17 0.02 -0.03 -0.04 0.89 0.67 1aigM1 PHE 197 H -0.12 0.06 -0.29 -0.55 8.34 7.43 1aigM1 PHE 197 HA -0.01 0.10 0.54 -0.75 4.62 4.50 1aigM1 PHE 197 HB2 -0.29 -0.02 -0.00 -0.04 3.15 2.80 1aigM1 PHE 197 HB3 -0.25 0.06 -0.03 -0.04 3.06 2.79 1aigM1 PHE 197 HD2 0.00 0.02 -0.02 -0.04 7.28 7.24 1aigM1 PHE 197 HE2 0.03 0.01 -0.03 -0.04 7.38 7.35 1aigM1 PHE 197 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 1aigM1 TYR 198 H 0.18 0.31 -0.26 -0.55 8.29 7.97 1aigM1 TYR 198 HA 0.20 0.14 0.58 -0.75 4.56 4.73 1aigM1 TYR 198 HB2 0.38 0.10 -0.15 -0.04 3.06 3.34 1aigM1 TYR 198 HB3 0.39 0.09 -0.08 -0.04 2.98 3.34 1aigM1 TYR 198 HD2 0.25 0.15 0.06 -0.04 7.15 7.57 1aigM1 TYR 198 HE2 0.14 -0.01 -0.03 -0.04 6.85 6.90 1aigM1 ASN 199 H -0.13 0.22 -0.51 -0.55 8.53 7.56 1aigM1 ASN 199 HA -1.13 0.17 0.63 -0.75 4.76 3.67 1aigM1 ASN 199 HB2 -1.49 0.05 0.12 -0.04 2.88 1.52 1aigM1 ASN 199 HB3 -0.52 0.05 0.25 -0.04 2.79 2.52 1aigM1 ASN 199 HD21 -0.38 0.22 0.10 -0.04 7.03 6.93 1aigM1 ASN 199 HD22 -0.62 0.03 -0.00 -0.04 7.74 7.11 1aigM1 PRO 200 HA -0.08 0.08 0.30 -0.51 4.44 4.23 1aigM1 PRO 200 HB2 -0.23 0.01 0.03 -0.04 2.28 2.05 1aigM1 PRO 200 HB3 0.06 0.11 0.11 -0.04 2.02 2.27 1aigM1 PRO 200 HG2 -0.21 -0.08 0.08 -0.04 2.03 1.79 1aigM1 PRO 200 HG3 -0.29 0.11 0.08 -0.04 2.03 1.89 1aigM1 PRO 200 HD2 -1.04 0.05 0.29 -0.04 3.68 2.93 1aigM1 PRO 200 HD3 0.00 0.38 0.28 -0.04 3.65 4.27 1aigM1 PHE 201 H -0.18 0.15 -0.29 -0.55 8.34 7.47 1aigM1 PHE 201 HA -0.02 0.09 0.52 -0.75 4.62 4.45 1aigM1 PHE 201 HB2 -0.21 -0.01 0.06 -0.04 3.15 2.95 1aigM1 PHE 201 HB3 -0.02 0.21 0.11 -0.04 3.06 3.31 1aigM1 PHE 201 HD2 -0.03 0.02 0.05 -0.04 7.28 7.28 1aigM1 PHE 201 HE2 0.08 0.01 -0.01 -0.04 7.38 7.42 1aigM1 PHE 201 HZ 0.09 0.01 -0.02 -0.04 7.32 7.36 1aigM1 HIS 202 H -0.08 0.41 -0.14 -0.55 8.41 8.06 1aigM1 HIS 202 HA -0.04 0.06 0.67 -0.75 4.63 4.57 1aigM1 HIS 202 HB2 -0.19 -0.04 0.15 -0.04 3.26 3.15 1aigM1 HIS 202 HB3 -0.13 0.27 0.20 -0.04 3.20 3.50 1aigM1 HIS 202 HD2 0.08 0.02 -0.18 -0.04 6.97 6.85 1aigM1 HIS 202 HE1 -0.07 0.01 -0.02 -0.04 7.75 7.62 1aigM1 GLY 203 H -0.02 0.43 -0.10 -0.55 8.43 8.19 1aigM1 GLY 203 HA2 -0.08 0.04 0.43 -0.51 4.01 3.88 1aigM1 GLY 203 HA3 -0.05 0.13 0.27 -0.51 4.01 3.85 1aigM1 LEU 204 H -0.08 0.24 -0.36 -0.55 8.37 7.62 1aigM1 LEU 204 HA -0.23 0.06 0.52 -0.75 4.35 3.94 1aigM1 LEU 204 HB2 -0.15 0.31 0.23 -0.04 1.64 1.99 1aigM1 LEU 204 HB3 0.05 0.09 0.11 -0.04 1.64 1.85 1aigM1 LEU 204 HG 0.26 -0.02 0.01 -0.04 1.64 1.85 1aigM1 LEU 204 HD13 -0.13 -0.01 0.03 -0.04 0.93 0.78 1aigM1 LEU 204 HD23 -0.26 0.01 -0.01 -0.04 0.89 0.58 1aigM1 SER 205 H -0.00 0.32 -0.35 -0.55 8.46 7.88 1aigM1 SER 205 HA 0.21 0.09 0.46 -0.75 4.49 4.50 1aigM1 SER 205 HB2 0.08 0.16 0.21 -0.04 3.95 4.36 1aigM1 SER 205 HB3 -0.11 0.05 0.19 -0.04 3.93 4.02 1aigM1 ILE 206 H -0.23 0.64 -0.12 -0.55 8.25 7.99 1aigM1 ILE 206 HA -0.36 -0.03 0.47 -0.75 4.18 3.51 1aigM1 ILE 206 HB -0.28 0.13 0.12 -0.04 1.89 1.82 1aigM1 ILE 206 HG12 -0.36 -0.06 0.04 -0.04 1.49 1.06 1aigM1 ILE 206 HG13 -0.49 0.10 0.09 -0.04 1.21 0.87 1aigM1 ILE 206 HG23 -0.72 -0.02 -0.04 -0.04 0.93 0.11 1aigM1 ILE 206 HD13 -0.18 -0.01 -0.05 -0.04 0.88 0.59 1aigM1 ALA 207 H -0.24 0.37 -0.55 -0.55 8.40 7.44 1aigM1 ALA 207 HA -0.12 -0.00 0.45 -0.75 4.34 3.91 1aigM1 ALA 207 HB3 -0.41 0.10 0.18 -0.04 1.41 1.23 1aigM1 PHE 208 H -0.13 0.43 -0.19 -0.55 8.34 7.89 1aigM1 PHE 208 HA 0.08 0.03 0.42 -0.75 4.62 4.39 1aigM1 PHE 208 HB2 0.06 0.08 0.04 -0.04 3.15 3.29 1aigM1 PHE 208 HB3 0.09 0.17 0.01 -0.04 3.06 3.29 1aigM1 PHE 208 HD2 0.10 0.03 -0.08 -0.04 7.28 7.29 1aigM1 PHE 208 HE2 0.10 -0.04 -0.04 -0.04 7.38 7.35 1aigM1 PHE 208 HZ 0.07 -0.03 -0.03 -0.04 7.32 7.29 1aigM1 LEU 209 H 0.01 0.46 -0.05 -0.55 8.37 8.24 1aigM1 LEU 209 HA 0.12 0.03 0.43 -0.75 4.35 4.17 1aigM1 LEU 209 HB2 -0.01 0.08 0.14 -0.04 1.64 1.81 1aigM1 LEU 209 HB3 -0.15 0.01 0.20 -0.04 1.64 1.67 1aigM1 LEU 209 HG 0.10 -0.02 -0.12 -0.04 1.64 1.55 1aigM1 LEU 209 HD13 0.07 -0.01 0.04 -0.04 0.93 0.99 1aigM1 LEU 209 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1aigM1 TYR 210 H -0.01 0.55 -0.07 -0.55 8.29 8.21 1aigM1 TYR 210 HA 0.04 0.00 0.39 -0.75 4.56 4.24 1aigM1 TYR 210 HB2 -0.01 0.19 0.19 -0.04 3.06 3.40 1aigM1 TYR 210 HB3 0.01 -0.05 -0.01 -0.04 2.98 2.88 1aigM1 TYR 210 HD2 0.00 -0.04 -0.00 -0.04 7.15 7.07 1aigM1 TYR 210 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.78 1aigM1 GLY 211 H 0.17 0.49 -0.26 -0.55 8.43 8.28 1aigM1 GLY 211 HA2 0.10 -0.04 0.34 -0.51 4.01 3.91 1aigM1 GLY 211 HA3 0.14 0.18 0.30 -0.51 4.01 4.11 1aigM1 SER 212 H 0.17 0.45 -0.49 -0.55 8.46 8.04 1aigM1 SER 212 HA 0.13 -0.00 0.66 -0.75 4.49 4.52 1aigM1 SER 212 HB2 0.15 0.26 0.25 -0.04 3.95 4.57 1aigM1 SER 212 HB3 0.15 -0.11 0.04 -0.04 3.93 3.96 1aigM1 ALA 213 H 0.15 0.50 0.01 -0.55 8.40 8.52 1aigM1 ALA 213 HA 0.16 -0.01 0.37 -0.75 4.34 4.10 1aigM1 ALA 213 HB3 0.10 0.04 0.12 -0.04 1.41 1.63 1aigM1 LEU 214 H 0.10 0.41 -0.15 -0.55 8.37 8.19 1aigM1 LEU 214 HA 0.06 0.06 0.55 -0.75 4.35 4.26 1aigM1 LEU 214 HB2 0.04 0.02 0.04 -0.04 1.64 1.70 1aigM1 LEU 214 HB3 0.06 -0.01 0.14 -0.04 1.64 1.79 1aigM1 LEU 214 HG -0.03 0.02 -0.25 -0.04 1.64 1.34 1aigM1 LEU 214 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 1aigM1 LEU 214 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1aigM1 LEU 215 H 0.07 0.63 -0.11 -0.55 8.37 8.42 1aigM1 LEU 215 HA -0.06 0.02 0.45 -0.75 4.35 4.00 1aigM1 LEU 215 HB2 -0.02 0.09 0.15 -0.04 1.64 1.83 1aigM1 LEU 215 HB3 0.03 0.10 0.17 -0.04 1.64 1.90 1aigM1 LEU 215 HG -0.08 -0.07 -0.05 -0.04 1.64 1.39 1aigM1 LEU 215 HD13 -0.26 -0.02 0.02 -0.04 0.93 0.63 1aigM1 LEU 215 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.73 1aigM1 PHE 216 H 0.23 0.61 -0.13 -0.55 8.34 8.49 1aigM1 PHE 216 HA 0.09 -0.03 0.51 -0.75 4.62 4.44 1aigM1 PHE 216 HB2 0.07 0.15 0.11 -0.04 3.15 3.44 1aigM1 PHE 216 HB3 0.06 0.05 0.01 -0.04 3.06 3.14 1aigM1 PHE 216 HD2 0.09 -0.08 0.09 -0.04 7.28 7.34 1aigM1 PHE 216 HE2 0.10 -0.01 -0.01 -0.04 7.38 7.43 1aigM1 PHE 216 HZ 0.08 0.00 -0.01 -0.04 7.32 7.35 1aigM1 ALA 217 H 0.15 0.49 -0.16 -0.55 8.40 8.34 1aigM1 ALA 217 HA 0.04 0.02 0.55 -0.75 4.34 4.20 1aigM1 ALA 217 HB3 0.06 0.03 0.12 -0.04 1.41 1.59 1aigM1 MET 218 H 0.10 0.45 -0.35 -0.55 8.47 8.13 1aigM1 MET 218 HA 0.24 0.04 0.37 -0.75 4.52 4.41 1aigM1 MET 218 HB2 -0.06 0.09 0.25 -0.04 2.15 2.39 1aigM1 MET 218 HB3 -0.21 -0.09 0.03 -0.04 2.03 1.73 1aigM1 MET 218 HG2 0.13 -0.05 0.01 -0.04 2.63 2.67 1aigM1 MET 218 HG3 0.06 0.09 0.03 -0.04 2.56 2.70 1aigM1 MET 218 HE3 -1.26 -0.02 -0.03 -0.04 2.10 0.75 1aigM1 HIS 219 H 0.21 0.76 0.09 -0.55 8.41 8.92 1aigM1 HIS 219 HA 0.05 -0.03 0.22 -0.75 4.63 4.12 1aigM1 HIS 219 HB2 -0.05 0.03 0.11 -0.04 3.26 3.31 1aigM1 HIS 219 HB3 0.14 0.03 0.16 -0.04 3.20 3.48 1aigM1 HIS 219 HD2 0.08 0.03 -0.08 -0.04 6.97 6.95 1aigM1 HIS 219 HE1 -0.07 -0.02 -0.04 -0.04 7.75 7.58 1aigM1 GLY 220 H 0.29 0.62 -0.02 -0.55 8.43 8.77 1aigM1 GLY 220 HA2 -0.02 -0.04 0.40 -0.51 4.01 3.84 1aigM1 GLY 220 HA3 -0.02 0.15 0.36 -0.51 4.01 3.99 1aigM1 ALA 221 H 0.04 0.57 -0.32 -0.55 8.40 8.14 1aigM1 ALA 221 HA -0.06 0.01 0.30 -0.75 4.34 3.83 1aigM1 ALA 221 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1aigM1 THR 222 H 0.02 0.46 -0.21 -0.55 8.28 8.01 1aigM1 THR 222 HA -0.12 0.06 0.40 -0.75 4.39 3.97 1aigM1 THR 222 HB 0.06 0.02 0.09 -0.04 4.32 4.45 1aigM1 THR 222 HG23 0.10 -0.03 -0.06 -0.04 1.22 1.19 1aigM1 ILE 223 H -0.14 0.65 -0.04 -0.55 8.25 8.17 1aigM1 ILE 223 HA -0.04 -0.03 0.24 -0.75 4.18 3.59 1aigM1 ILE 223 HB -0.17 0.18 0.13 -0.04 1.89 1.99 1aigM1 ILE 223 HG12 -0.46 0.18 0.06 -0.04 1.49 1.22 1aigM1 ILE 223 HG13 -0.31 -0.03 -0.04 -0.04 1.21 0.78 1aigM1 ILE 223 HG23 -0.05 -0.03 -0.25 -0.04 0.93 0.57 1aigM1 ILE 223 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.74 1aigM1 LEU 224 H -0.10 0.57 -0.11 -0.55 8.37 8.18 1aigM1 LEU 224 HA -0.12 -0.04 0.34 -0.75 4.35 3.78 1aigM1 LEU 224 HB2 -0.12 0.06 0.09 -0.04 1.64 1.64 1aigM1 LEU 224 HB3 -0.15 0.10 0.08 -0.04 1.64 1.63 1aigM1 LEU 224 HG -0.12 0.33 0.11 -0.04 1.64 1.92 1aigM1 LEU 224 HD13 -0.15 0.01 -0.03 -0.04 0.93 0.71 1aigM1 LEU 224 HD23 -0.15 -0.03 0.04 -0.04 0.89 0.71 1aigM1 ALA 225 H -0.11 0.35 -0.50 -0.55 8.40 7.60 1aigM1 ALA 225 HA -0.12 0.08 0.55 -0.75 4.34 4.10 1aigM1 ALA 225 HB3 -0.15 0.02 0.13 -0.04 1.41 1.36 1aigM1 VAL 226 H -0.04 0.46 -0.17 -0.55 8.24 7.94 1aigM1 VAL 226 HA 0.08 0.22 0.87 -0.75 4.13 4.55 1aigM1 VAL 226 HB 0.39 -0.17 0.21 -0.04 2.12 2.50 1aigM1 VAL 226 HG13 0.09 0.05 -0.13 -0.04 0.97 0.94 1aigM1 VAL 226 HG23 0.06 0.03 -0.07 -0.04 0.95 0.92 1aigM1 SER 227 H -0.10 0.48 -0.28 -0.55 8.46 8.01 1aigM1 SER 227 HA -0.04 -0.31 0.67 -0.75 4.49 4.06 1aigM1 SER 227 HB2 -0.07 -0.11 0.15 -0.04 3.95 3.88 1aigM1 SER 227 HB3 -0.09 0.12 0.13 -0.04 3.93 4.05 1aigM1 ARG 228 H -0.29 0.24 -0.37 -0.55 8.46 7.49 1aigM1 ARG 228 HA -0.20 0.10 0.40 -0.75 4.34 3.89 1aigM1 ARG 228 HB2 -0.42 0.01 0.08 -0.04 1.90 1.53 1aigM1 ARG 228 HB3 -0.30 0.07 0.04 -0.04 1.80 1.57 1aigM1 ARG 228 HG2 -0.76 0.00 -0.09 -0.04 1.67 0.78 1aigM1 ARG 228 HG3 -2.43 -0.03 -0.26 -0.04 1.67 -1.08 1aigM1 ARG 228 HD2 -0.39 0.01 -0.00 -0.04 3.22 2.80 1aigM1 ARG 228 HD3 -0.38 -0.03 -0.02 -0.04 3.22 2.75 1aigM1 PHE 229 H -0.18 0.29 -0.68 -0.55 8.34 7.22 1aigM1 PHE 229 HA -0.00 0.21 0.72 -0.75 4.62 4.79 1aigM1 PHE 229 HB2 -0.01 -0.01 0.02 -0.04 3.15 3.11 1aigM1 PHE 229 HB3 -0.01 -0.12 0.10 -0.04 3.06 3.00 1aigM1 PHE 229 HD2 -0.02 0.03 -0.01 -0.04 7.28 7.24 1aigM1 PHE 229 HE2 -0.02 0.07 -0.01 -0.04 7.38 7.38 1aigM1 PHE 229 HZ -0.01 0.04 -0.02 -0.04 7.32 7.28 1aigM1 GLY 230 H -0.01 0.49 -0.24 -0.55 8.43 8.13 1aigM1 GLY 230 HA2 0.01 0.07 0.35 -0.51 4.01 3.93 1aigM1 GLY 230 HA3 0.04 0.06 0.37 -0.51 4.01 3.96 1aigM1 GLY 231 H 0.02 0.15 0.12 -0.55 8.43 8.18 1aigM1 GLY 231 HA2 0.07 -0.00 0.23 -0.51 4.01 3.80 1aigM1 GLY 231 HA3 0.04 0.17 0.05 -0.51 4.01 3.76 1aigM1 GLU 232 H -0.01 0.13 -0.07 -0.55 8.60 8.11 1aigM1 GLU 232 HA 0.01 0.08 0.30 -0.75 4.29 3.93 1aigM1 GLU 232 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 1aigM1 GLU 232 HB3 -0.03 0.06 0.07 -0.04 1.99 2.05 1aigM1 GLU 232 HG2 -0.01 -0.01 -0.21 -0.04 2.34 2.07 1aigM1 GLU 232 HG3 -0.02 0.05 -0.06 -0.04 2.34 2.27 1aigM1 ARG 233 H 0.02 0.27 -0.69 -0.55 8.46 7.51 1aigM1 ARG 233 HA 0.01 0.06 0.60 -0.75 4.34 4.25 1aigM1 ARG 233 HB2 0.02 0.26 0.15 -0.04 1.90 2.29 1aigM1 ARG 233 HB3 0.01 -0.12 0.17 -0.04 1.80 1.81 1aigM1 ARG 233 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 1aigM1 ARG 233 HG3 0.00 -0.02 -0.10 -0.04 1.67 1.51 1aigM1 ARG 233 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1aigM1 ARG 233 HD3 0.01 0.03 0.02 -0.04 3.22 3.24 1aigM1 GLU 234 H 0.03 0.51 -0.14 -0.55 8.60 8.45 1aigM1 GLU 234 HA 0.07 0.09 0.23 -0.75 4.29 3.92 1aigM1 GLU 234 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 1aigM1 GLU 234 HB3 0.16 0.00 0.05 -0.04 1.99 2.16 1aigM1 GLU 234 HG2 0.14 0.09 -0.01 -0.04 2.34 2.52 1aigM1 GLU 234 HG3 0.08 0.20 -0.03 -0.04 2.34 2.56 1aigM1 LEU 235 H -0.01 0.13 -0.09 -0.55 8.37 7.85 1aigM1 LEU 235 HA -0.02 0.06 0.43 -0.75 4.35 4.07 1aigM1 LEU 235 HB2 -0.02 -0.00 0.12 -0.04 1.64 1.69 1aigM1 LEU 235 HB3 -0.03 0.06 0.03 -0.04 1.64 1.66 1aigM1 LEU 235 HG -0.07 -0.03 0.05 -0.04 1.64 1.55 1aigM1 LEU 235 HD13 -0.05 0.02 0.03 -0.04 0.93 0.88 1aigM1 LEU 235 HD23 -0.07 0.01 0.03 -0.04 0.89 0.82 1aigM1 GLU 236 H 0.00 0.15 -0.16 -0.55 8.60 8.05 1aigM1 GLU 236 HA 0.00 0.04 0.37 -0.75 4.29 3.96 1aigM1 GLU 236 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 1aigM1 GLU 236 HB3 0.01 0.09 -0.06 -0.04 1.99 1.99 1aigM1 GLU 236 HG2 -0.00 -0.09 -0.00 -0.04 2.34 2.21 1aigM1 GLU 236 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 1aigM1 GLN 237 H 0.02 0.32 -0.27 -0.55 8.47 8.00 1aigM1 GLN 237 HA 0.02 0.23 0.46 -0.75 4.36 4.32 1aigM1 GLN 237 HB2 0.05 0.14 0.14 -0.04 2.15 2.44 1aigM1 GLN 237 HB3 0.05 -0.18 0.06 -0.04 2.02 1.90 1aigM1 GLN 237 HG2 0.04 0.21 0.05 -0.04 2.40 2.65 1aigM1 GLN 237 HG3 0.05 0.05 -0.05 -0.04 2.39 2.40 1aigM1 GLN 237 HE21 0.05 -0.16 0.05 -0.04 6.97 6.87 1aigM1 GLN 237 HE22 0.05 0.36 0.01 -0.04 7.69 8.07 1aigM1 ILE 238 H 0.03 0.48 -0.19 -0.55 8.25 8.01 1aigM1 ILE 238 HA 0.04 -0.13 0.43 -0.75 4.18 3.76 1aigM1 ILE 238 HB 0.01 0.19 0.21 -0.04 1.89 2.25 1aigM1 ILE 238 HG12 0.06 -0.25 -0.24 -0.04 1.49 1.02 1aigM1 ILE 238 HG13 0.04 0.36 -0.00 -0.04 1.21 1.56 1aigM1 ILE 238 HG23 0.02 -0.04 -0.03 -0.04 0.93 0.84 1aigM1 ILE 238 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 1aigM1 ALA 239 H 0.01 0.37 -0.10 -0.55 8.40 8.13 1aigM1 ALA 239 HA 0.01 0.02 0.32 -0.75 4.34 3.93 1aigM1 ALA 239 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1aigM1 ASP 240 H 0.01 0.31 -0.65 -0.55 8.40 7.53 1aigM1 ASP 240 HA 0.01 -0.01 0.60 -0.75 4.63 4.47 1aigM1 ASP 240 HB2 0.01 0.07 -0.24 -0.04 2.71 2.51 1aigM1 ASP 240 HB3 0.01 0.04 0.06 -0.04 2.70 2.76 1aigM1 ARG 241 H 0.01 0.08 0.08 -0.55 8.46 8.08 1aigM1 ARG 241 HA 0.02 0.06 0.62 -0.75 4.34 4.28 1aigM1 ARG 241 HB2 0.02 0.06 0.17 -0.04 1.90 2.11 1aigM1 ARG 241 HB3 0.01 -0.02 0.15 -0.04 1.80 1.90 1aigM1 ARG 241 HG2 -0.00 0.02 -0.15 -0.04 1.67 1.50 1aigM1 ARG 241 HG3 0.01 -0.10 0.10 -0.04 1.67 1.64 1aigM1 ARG 241 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.10 1aigM1 ARG 241 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1aigM1 GLY 242 H 0.01 0.03 0.30 -0.55 8.43 8.22 1aigM1 GLY 242 HA2 -0.01 0.26 0.84 -0.51 4.01 4.59 1aigM1 GLY 242 HA3 0.01 0.09 0.41 -0.51 4.01 4.00 1aigM1 THR 243 H -0.05 0.27 0.18 -0.55 8.28 8.13 1aigM1 THR 243 HA -0.14 0.07 0.41 -0.75 4.39 3.97 1aigM1 THR 243 HB -0.13 0.05 0.15 -0.04 4.32 4.35 1aigM1 THR 243 HG23 -0.38 0.03 -0.00 -0.04 1.22 0.82 1aigM1 ALA 244 H -0.01 0.16 -0.27 -0.55 8.40 7.73 1aigM1 ALA 244 HA 0.04 0.12 0.52 -0.75 4.34 4.26 1aigM1 ALA 244 HB3 0.14 0.04 -0.04 -0.04 1.41 1.50 1aigM1 ALA 245 H 0.01 0.14 -0.06 -0.55 8.40 7.95 1aigM1 ALA 245 HA 0.04 0.05 0.43 -0.75 4.34 4.10 1aigM1 ALA 245 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 1aigM1 GLU 246 H -0.06 0.34 -0.30 -0.55 8.60 8.04 1aigM1 GLU 246 HA -0.05 0.08 0.53 -0.75 4.29 4.10 1aigM1 GLU 246 HB2 -0.12 0.02 0.16 -0.04 2.09 2.11 1aigM1 GLU 246 HB3 -0.09 0.02 -0.01 -0.04 1.99 1.86 1aigM1 GLU 246 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.21 1aigM1 GLU 246 HG3 -0.04 0.15 -0.08 -0.04 2.34 2.33 1aigM1 ARG 247 H -0.16 0.71 0.05 -0.55 8.46 8.50 1aigM1 ARG 247 HA -0.22 0.02 0.30 -0.75 4.34 3.69 1aigM1 ARG 247 HB2 -0.17 0.07 0.15 -0.04 1.90 1.91 1aigM1 ARG 247 HB3 -0.12 -0.01 0.06 -0.04 1.80 1.69 1aigM1 ARG 247 HG2 -0.23 -0.05 0.05 -0.04 1.67 1.39 1aigM1 ARG 247 HG3 -0.35 0.18 0.19 -0.04 1.67 1.66 1aigM1 ARG 247 HD2 -0.78 0.01 0.00 -0.04 3.22 2.41 1aigM1 ARG 247 HD3 -0.20 0.00 0.02 -0.04 3.22 3.00 1aigM1 ALA 248 H -0.03 0.42 -0.39 -0.55 8.40 7.85 1aigM1 ALA 248 HA 0.00 0.08 0.43 -0.75 4.34 4.10 1aigM1 ALA 248 HB3 0.07 0.00 0.03 -0.04 1.41 1.48 1aigM1 ALA 249 H 0.02 0.54 -0.06 -0.55 8.40 8.36 1aigM1 ALA 249 HA 0.13 -0.12 0.39 -0.75 4.34 3.98 1aigM1 ALA 249 HB3 0.02 0.04 0.19 -0.04 1.41 1.62 1aigM1 LEU 250 H -0.15 0.55 -0.33 -0.55 8.37 7.88 1aigM1 LEU 250 HA -0.33 -0.00 0.32 -0.75 4.35 3.59 1aigM1 LEU 250 HB2 -0.46 0.08 0.06 -0.04 1.64 1.28 1aigM1 LEU 250 HB3 -1.26 -0.01 -0.07 -0.04 1.64 0.26 1aigM1 LEU 250 HG -0.21 0.08 -0.01 -0.04 1.64 1.45 1aigM1 LEU 250 HD13 -0.31 -0.01 -0.06 -0.04 0.93 0.51 1aigM1 LEU 250 HD23 -0.21 -0.01 -0.04 -0.04 0.89 0.58 1aigM1 PHE 251 H -0.12 0.50 -0.20 -0.55 8.34 7.97 1aigM1 PHE 251 HA -0.33 0.06 0.48 -0.75 4.62 4.08 1aigM1 PHE 251 HB2 -0.31 0.10 0.19 -0.04 3.15 3.09 1aigM1 PHE 251 HB3 -0.42 0.11 0.26 -0.04 3.06 2.96 1aigM1 PHE 251 HD2 -1.29 -0.02 -0.04 -0.04 7.28 5.89 1aigM1 PHE 251 HE2 -1.27 -0.01 -0.04 -0.04 7.38 6.03 1aigM1 PHE 251 HZ -0.42 0.01 -0.04 -0.04 7.32 6.83 1aigM1 TRP 252 H 0.14 0.41 -0.08 -0.55 7.97 7.90 1aigM1 TRP 252 HA -0.12 0.01 0.33 -0.75 4.62 4.09 1aigM1 TRP 252 HB2 -0.05 0.12 0.17 -0.04 3.23 3.42 1aigM1 TRP 252 HB3 -0.21 -0.11 0.09 -0.04 3.23 2.96 1aigM1 TRP 252 HD1 0.03 0.07 -0.04 -0.04 7.22 7.24 1aigM1 TRP 252 HE1 -0.03 0.04 -0.04 -0.04 10.20 10.12 1aigM1 TRP 252 HE3 -0.10 -0.12 0.04 -0.04 7.59 7.37 1aigM1 TRP 252 HZ2 0.03 0.05 -0.01 -0.04 7.44 7.47 1aigM1 TRP 252 HZ3 0.03 0.03 -0.04 -0.04 7.13 7.10 1aigM1 TRP 252 HH2 0.11 0.03 -0.03 -0.04 7.19 7.25 1aigM1 ARG 253 H -0.02 0.52 -0.13 -0.55 8.46 8.28 1aigM1 ARG 253 HA 0.09 -0.12 0.39 -0.75 4.34 3.96 1aigM1 ARG 253 HB2 0.03 0.01 -0.03 -0.04 1.90 1.87 1aigM1 ARG 253 HB3 -0.09 0.07 0.10 -0.04 1.80 1.84 1aigM1 ARG 253 HG2 0.25 0.04 -0.21 -0.04 1.67 1.71 1aigM1 ARG 253 HG3 0.15 0.01 -0.13 -0.04 1.67 1.66 1aigM1 ARG 253 HD2 0.07 -0.03 -0.09 -0.04 3.22 3.14 1aigM1 ARG 253 HD3 0.16 -0.00 -0.08 -0.04 3.22 3.25 1aigM1 TRP 254 H -0.06 0.63 -0.18 -0.55 7.97 7.81 1aigM1 TRP 254 HA -0.06 0.05 0.30 -0.75 4.62 4.16 1aigM1 TRP 254 HB2 -0.21 0.13 0.16 -0.04 3.23 3.26 1aigM1 TRP 254 HB3 -0.14 -0.06 0.09 -0.04 3.23 3.08 1aigM1 TRP 254 HD1 -0.02 -0.04 -0.21 -0.04 7.22 6.90 1aigM1 TRP 254 HE1 -0.01 -0.05 -0.03 -0.04 10.20 10.07 1aigM1 TRP 254 HE3 -0.10 0.01 -0.01 -0.04 7.59 7.45 1aigM1 TRP 254 HZ2 -0.01 -0.03 -0.03 -0.04 7.44 7.33 1aigM1 TRP 254 HZ3 -0.03 -0.02 -0.02 -0.04 7.13 7.02 1aigM1 TRP 254 HH2 -0.02 -0.03 -0.02 -0.04 7.19 7.08 1aigM1 THR 255 H -0.09 0.16 -0.25 -0.55 8.28 7.55 1aigM1 THR 255 HA -0.13 0.14 0.78 -0.75 4.39 4.42 1aigM1 THR 255 HB -0.18 -0.13 0.12 -0.04 4.32 4.08 1aigM1 THR 255 HG23 -0.25 -0.01 -0.06 -0.04 1.22 0.86 1aigM1 MET 256 H 0.12 0.31 0.16 -0.55 8.47 8.51 1aigM1 MET 256 HA 0.12 0.25 0.90 -0.75 4.52 5.04 1aigM1 MET 256 HB2 0.21 0.01 0.15 -0.04 2.15 2.48 1aigM1 MET 256 HB3 0.20 -0.00 -0.03 -0.04 2.03 2.15 1aigM1 MET 256 HG2 0.21 0.01 0.14 -0.04 2.63 2.95 1aigM1 MET 256 HG3 -0.29 -0.11 -0.09 -0.04 2.56 2.03 1aigM1 MET 256 HE3 -1.08 -0.03 -0.06 -0.04 2.10 0.89 1aigM1 GLY 257 H 0.12 0.25 -0.06 -0.55 8.43 8.19 1aigM1 GLY 257 HA2 0.16 0.17 0.38 -0.51 4.01 4.20 1aigM1 GLY 257 HA3 0.18 0.07 0.47 -0.51 4.01 4.23 1aigM1 PHE 258 H 0.04 0.02 -0.11 -0.55 8.34 7.73 1aigM1 PHE 258 HA 0.08 0.16 0.46 -0.75 4.62 4.57 1aigM1 PHE 258 HB2 0.07 -0.01 0.17 -0.04 3.15 3.34 1aigM1 PHE 258 HB3 0.05 0.13 -0.26 -0.04 3.06 2.94 1aigM1 PHE 258 HD2 0.04 0.15 -0.20 -0.04 7.28 7.22 1aigM1 PHE 258 HE2 -0.20 -0.01 -0.07 -0.04 7.38 7.05 1aigM1 PHE 258 HZ -0.26 -0.03 -0.06 -0.04 7.32 6.93 1aigM1 ASN 259 H -0.11 0.02 -0.31 -0.55 8.53 7.58 1aigM1 ASN 259 HA -0.06 -0.08 0.34 -0.75 4.76 4.21 1aigM1 ASN 259 HB2 0.07 -0.11 0.20 -0.04 2.88 3.00 1aigM1 ASN 259 HB3 0.06 -0.01 -0.03 -0.04 2.79 2.77 1aigM1 ASN 259 HD21 0.08 -0.06 -0.17 -0.04 7.03 6.84 1aigM1 ASN 259 HD22 0.08 0.22 -0.11 -0.04 7.74 7.89 1aigM1 ALA 260 H 0.06 0.11 0.15 -0.55 8.40 8.18 1aigM1 ALA 260 HA 0.18 0.23 0.81 -0.75 4.34 4.80 1aigM1 ALA 260 HB3 0.11 -0.02 -0.07 -0.04 1.41 1.39 1aigM1 THR 261 H 0.13 0.09 0.18 -0.55 8.28 8.13 1aigM1 THR 261 HA 0.07 0.23 0.75 -0.75 4.39 4.69 1aigM1 THR 261 HB 0.09 -0.01 0.15 -0.04 4.32 4.50 1aigM1 THR 261 HG23 0.06 -0.14 0.11 -0.04 1.22 1.21 1aigM1 MET 262 H 0.07 0.27 0.16 -0.55 8.47 8.43 1aigM1 MET 262 HA 0.12 0.13 0.58 -0.75 4.52 4.60 1aigM1 MET 262 HB2 0.08 0.01 0.11 -0.04 2.15 2.31 1aigM1 MET 262 HB3 0.08 0.06 -0.03 -0.04 2.03 2.10 1aigM1 MET 262 HG2 0.09 0.02 0.01 -0.04 2.63 2.71 1aigM1 MET 262 HG3 0.16 0.00 0.05 -0.04 2.56 2.74 1aigM1 MET 262 HE3 0.07 0.03 -0.07 -0.04 2.10 2.09 1aigM1 GLU 263 H 0.08 0.06 -0.07 -0.55 8.60 8.13 1aigM1 GLU 263 HA 0.12 0.20 0.69 -0.75 4.29 4.55 1aigM1 GLU 263 HB2 0.05 0.07 0.11 -0.04 2.09 2.27 1aigM1 GLU 263 HB3 0.05 -0.04 0.10 -0.04 1.99 2.07 1aigM1 GLU 263 HG2 0.05 -0.05 -0.25 -0.04 2.34 2.05 1aigM1 GLU 263 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1aigM1 GLY 264 H 0.08 -0.00 -0.11 -0.55 8.43 7.85 1aigM1 GLY 264 HA2 0.04 0.10 0.29 -0.51 4.01 3.93 1aigM1 GLY 264 HA3 0.07 0.09 0.32 -0.51 4.01 3.98 1aigM1 ILE 265 H 0.03 0.47 -0.25 -0.55 8.25 7.95 1aigM1 ILE 265 HA 0.22 0.07 0.47 -0.75 4.18 4.18 1aigM1 ILE 265 HB -0.03 0.07 0.10 -0.04 1.89 1.99 1aigM1 ILE 265 HG12 -0.10 0.03 -0.02 -0.04 1.49 1.37 1aigM1 ILE 265 HG13 -0.50 -0.02 -0.01 -0.04 1.21 0.63 1aigM1 ILE 265 HG23 -0.53 0.02 -0.07 -0.04 0.93 0.31 1aigM1 ILE 265 HD13 -0.14 -0.01 0.03 -0.04 0.88 0.73 1aigM1 HIS 266 H -0.03 0.34 -0.38 -0.55 8.41 7.80 1aigM1 HIS 266 HA -0.14 0.08 0.50 -0.75 4.63 4.32 1aigM1 HIS 266 HB2 -0.06 0.16 0.08 -0.04 3.26 3.40 1aigM1 HIS 266 HB3 -0.10 -0.03 0.08 -0.04 3.20 3.11 1aigM1 HIS 266 HD2 -0.12 -0.01 -0.02 -0.04 6.97 6.78 1aigM1 HIS 266 HE1 0.09 0.01 0.07 -0.04 7.75 7.88 1aigM1 ARG 267 H 0.06 0.24 -0.24 -0.55 8.46 7.96 1aigM1 ARG 267 HA 0.07 0.05 0.59 -0.75 4.34 4.29 1aigM1 ARG 267 HB2 -0.08 0.10 0.09 -0.04 1.90 1.98 1aigM1 ARG 267 HB3 0.11 -0.00 0.08 -0.04 1.80 1.94 1aigM1 ARG 267 HG2 0.05 -0.01 -0.02 -0.04 1.67 1.65 1aigM1 ARG 267 HG3 0.03 -0.03 0.06 -0.04 1.67 1.69 1aigM1 ARG 267 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.12 1aigM1 ARG 267 HD3 0.01 0.03 0.00 -0.04 3.22 3.22 1aigM1 TRP 268 H 0.13 0.43 -0.07 -0.55 7.97 7.92 1aigM1 TRP 268 HA 0.11 0.05 0.47 -0.75 4.62 4.50 1aigM1 TRP 268 HB2 -0.08 0.11 0.21 -0.04 3.23 3.43 1aigM1 TRP 268 HB3 -0.02 0.01 -0.03 -0.04 3.23 3.15 1aigM1 TRP 268 HD1 -0.03 -0.07 -0.08 -0.04 7.22 7.00 1aigM1 TRP 268 HE1 0.07 0.04 -0.04 -0.04 10.20 10.23 1aigM1 TRP 268 HE3 0.07 -0.05 0.05 -0.04 7.59 7.62 1aigM1 TRP 268 HZ2 0.10 0.05 -0.02 -0.04 7.44 7.53 1aigM1 TRP 268 HZ3 0.05 0.01 -0.01 -0.04 7.13 7.13 1aigM1 TRP 268 HH2 0.01 0.03 -0.02 -0.04 7.19 7.16 1aigM1 ALA 269 H 0.08 0.48 -0.16 -0.55 8.40 8.25 1aigM1 ALA 269 HA 0.02 0.05 0.35 -0.75 4.34 4.00 1aigM1 ALA 269 HB3 -0.18 0.03 0.07 -0.04 1.41 1.29 1aigM1 ILE 270 H 0.01 0.41 -0.21 -0.55 8.25 7.91 1aigM1 ILE 270 HA -0.08 0.06 0.45 -0.75 4.18 3.86 1aigM1 ILE 270 HB -0.08 0.09 0.15 -0.04 1.89 2.00 1aigM1 ILE 270 HG12 -0.28 -0.04 0.01 -0.04 1.49 1.14 1aigM1 ILE 270 HG13 -0.10 -0.00 0.07 -0.04 1.21 1.14 1aigM1 ILE 270 HG23 -0.34 0.01 0.07 -0.04 0.93 0.63 1aigM1 ILE 270 HD13 -0.07 -0.01 -0.01 -0.04 0.88 0.75 1aigM1 TRP 271 H 0.15 0.52 -0.15 -0.55 7.97 7.94 1aigM1 TRP 271 HA -0.03 -0.03 0.36 -0.75 4.62 4.17 1aigM1 TRP 271 HB2 -0.03 0.19 0.19 -0.04 3.23 3.54 1aigM1 TRP 271 HB3 -0.06 -0.00 -0.01 -0.04 3.23 3.12 1aigM1 TRP 271 HD1 -0.11 0.15 0.05 -0.04 7.22 7.27 1aigM1 TRP 271 HE1 -0.05 -0.03 -0.00 -0.04 10.20 10.08 1aigM1 TRP 271 HE3 -0.10 -0.05 0.02 -0.04 7.59 7.43 1aigM1 TRP 271 HZ2 -0.05 -0.00 -0.02 -0.04 7.44 7.33 1aigM1 TRP 271 HZ3 -0.07 0.00 -0.05 -0.04 7.13 6.98 1aigM1 TRP 271 HH2 -0.07 0.01 -0.03 -0.04 7.19 7.06 1aigM1 MET 272 H 0.27 0.68 0.01 -0.55 8.47 8.88 1aigM1 MET 272 HA 0.20 0.00 0.36 -0.75 4.52 4.33 1aigM1 MET 272 HB2 0.27 0.02 0.10 -0.04 2.15 2.50 1aigM1 MET 272 HB3 0.15 0.04 0.12 -0.04 2.03 2.29 1aigM1 MET 272 HG2 0.13 0.03 -0.07 -0.04 2.63 2.68 1aigM1 MET 272 HG3 0.17 -0.00 -0.30 -0.04 2.56 2.38 1aigM1 MET 272 HE3 0.14 -0.01 0.01 -0.04 2.10 2.19 1aigM1 ALA 273 H 0.05 0.35 -0.46 -0.55 8.40 7.80 1aigM1 ALA 273 HA 0.09 0.12 0.61 -0.75 4.34 4.40 1aigM1 ALA 273 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 1aigM1 VAL 274 H -0.03 0.61 0.12 -0.55 8.24 8.38 1aigM1 VAL 274 HA 0.00 -0.02 0.45 -0.75 4.13 3.81 1aigM1 VAL 274 HB -0.22 0.08 0.23 -0.04 2.12 2.17 1aigM1 VAL 274 HG13 -0.22 -0.02 -0.09 -0.04 0.97 0.60 1aigM1 VAL 274 HG23 -0.20 0.00 0.09 -0.04 0.95 0.80 1aigM1 LEU 275 H -0.02 0.71 -0.08 -0.55 8.37 8.44 1aigM1 LEU 275 HA -0.00 -0.07 0.38 -0.75 4.35 3.91 1aigM1 LEU 275 HB2 -0.88 0.19 0.00 -0.04 1.64 0.91 1aigM1 LEU 275 HB3 -1.16 -0.05 0.07 -0.04 1.64 0.46 1aigM1 LEU 275 HG 0.22 0.09 0.07 -0.04 1.64 1.98 1aigM1 LEU 275 HD13 -0.34 -0.01 -0.09 -0.04 0.93 0.44 1aigM1 LEU 275 HD23 0.07 -0.03 -0.03 -0.04 0.89 0.86 1aigM1 VAL 276 H 0.06 0.51 -0.54 -0.55 8.24 7.73 1aigM1 VAL 276 HA 0.26 0.09 0.49 -0.75 4.13 4.21 1aigM1 VAL 276 HB 0.11 0.02 0.20 -0.04 2.12 2.41 1aigM1 VAL 276 HG13 0.10 -0.00 -0.09 -0.04 0.97 0.94 1aigM1 VAL 276 HG23 0.16 0.01 -0.08 -0.04 0.95 1.00 1aigM1 THR 277 H 0.13 0.28 0.05 -0.55 8.28 8.18 1aigM1 THR 277 HA 0.13 0.06 0.49 -0.75 4.39 4.32 1aigM1 THR 277 HB 0.17 0.05 0.06 -0.04 4.32 4.55 1aigM1 THR 277 HG23 0.10 0.00 0.02 -0.04 1.22 1.30 1aigM1 LEU 278 H 0.17 0.46 -0.01 -0.55 8.37 8.45 1aigM1 LEU 278 HA 0.48 0.09 0.62 -0.75 4.35 4.78 1aigM1 LEU 278 HB2 0.12 0.09 0.10 -0.04 1.64 1.91 1aigM1 LEU 278 HB3 0.13 -0.04 0.06 -0.04 1.64 1.75 1aigM1 LEU 278 HG 0.10 0.01 -0.16 -0.04 1.64 1.55 1aigM1 LEU 278 HD13 -0.18 -0.01 0.04 -0.04 0.93 0.74 1aigM1 LEU 278 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 1aigM1 THR 279 H 0.21 0.38 -0.21 -0.55 8.28 8.11 1aigM1 THR 279 HA 0.37 0.01 0.54 -0.75 4.39 4.56 1aigM1 THR 279 HB 0.29 0.69 0.25 -0.04 4.32 5.51 1aigM1 THR 279 HG23 0.35 0.02 -0.18 -0.04 1.22 1.36 1aigM1 GLY 280 H 0.20 0.38 -0.14 -0.55 8.43 8.32 1aigM1 GLY 280 HA2 0.12 0.07 0.43 -0.51 4.01 4.12 1aigM1 GLY 280 HA3 0.09 0.08 0.35 -0.51 4.01 4.03 1aigM1 GLY 281 H 0.15 0.50 -0.27 -0.55 8.43 8.26 1aigM1 GLY 281 HA2 -0.32 0.01 0.32 -0.51 4.01 3.52 1aigM1 GLY 281 HA3 -0.57 0.10 0.27 -0.51 4.01 3.30 1aigM1 ILE 282 H 0.18 0.31 -0.39 -0.55 8.25 7.80 1aigM1 ILE 282 HA 0.08 0.04 0.42 -0.75 4.18 3.95 1aigM1 ILE 282 HB -0.42 0.17 0.13 -0.04 1.89 1.74 1aigM1 ILE 282 HG12 0.16 -0.04 0.04 -0.04 1.49 1.61 1aigM1 ILE 282 HG13 0.36 0.16 0.11 -0.04 1.21 1.79 1aigM1 ILE 282 HG23 -0.87 -0.02 -0.09 -0.04 0.93 -0.09 1aigM1 ILE 282 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 1aigM1 GLY 283 H -0.05 0.40 -0.20 -0.55 8.43 8.03 1aigM1 GLY 283 HA2 -0.08 -0.03 0.32 -0.51 4.01 3.71 1aigM1 GLY 283 HA3 -0.02 0.00 0.23 -0.51 4.01 3.71 1aigM1 ILE 284 H -0.06 0.36 -0.30 -0.55 8.25 7.70 1aigM1 ILE 284 HA 0.12 0.08 0.61 -0.75 4.18 4.24 1aigM1 ILE 284 HB -0.14 0.06 0.06 -0.04 1.89 1.83 1aigM1 ILE 284 HG12 -0.06 0.08 -0.01 -0.04 1.49 1.46 1aigM1 ILE 284 HG13 -0.13 -0.04 -0.02 -0.04 1.21 0.99 1aigM1 ILE 284 HG23 -0.13 0.01 -0.09 -0.04 0.93 0.68 1aigM1 ILE 284 HD13 -0.25 -0.00 -0.06 -0.04 0.88 0.53 1aigM1 LEU 285 H -0.07 0.28 -0.17 -0.55 8.37 7.87 1aigM1 LEU 285 HA -0.01 0.09 0.40 -0.75 4.35 4.08 1aigM1 LEU 285 HB2 -0.17 0.07 0.13 -0.04 1.64 1.63 1aigM1 LEU 285 HB3 0.01 0.01 0.18 -0.04 1.64 1.80 1aigM1 LEU 285 HG 0.06 -0.01 -0.09 -0.04 1.64 1.56 1aigM1 LEU 285 HD13 -0.02 0.01 -0.04 -0.04 0.93 0.84 1aigM1 LEU 285 HD23 0.20 -0.02 -0.03 -0.04 0.89 0.99 1aigM1 LEU 286 H 0.05 0.52 -0.02 -0.55 8.37 8.37 1aigM1 LEU 286 HA 0.05 -0.05 0.45 -0.75 4.35 4.04 1aigM1 LEU 286 HB2 0.14 0.18 0.13 -0.04 1.64 2.05 1aigM1 LEU 286 HB3 0.31 -0.05 -0.03 -0.04 1.64 1.83 1aigM1 LEU 286 HG 0.08 -0.05 0.04 -0.04 1.64 1.68 1aigM1 LEU 286 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 1aigM1 LEU 286 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1aigM1 SER 287 H 0.19 0.20 -0.63 -0.55 8.46 7.67 1aigM1 SER 287 HA 0.05 0.07 0.62 -0.75 4.49 4.48 1aigM1 SER 287 HB2 0.17 0.14 0.14 -0.04 3.95 4.37 1aigM1 SER 287 HB3 -0.50 -0.01 0.00 -0.04 3.93 3.38 1aigM1 GLY 288 H -0.00 0.61 0.24 -0.55 8.43 8.73 1aigM1 GLY 288 HA2 0.08 -0.01 0.36 -0.51 4.01 3.93 1aigM1 GLY 288 HA3 0.13 0.12 0.56 -0.51 4.01 4.31 1aigM1 THR 289 H 0.01 0.20 -0.91 -0.55 8.28 7.03 1aigM1 THR 289 HA -0.01 0.16 0.66 -0.75 4.39 4.45 1aigM1 THR 289 HB 0.01 -0.06 -0.05 -0.04 4.32 4.17 1aigM1 THR 289 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 1aigM1 VAL 290 H -0.02 0.21 0.08 -0.55 8.24 7.96 1aigM1 VAL 290 HA -0.02 0.14 0.82 -0.75 4.13 4.31 1aigM1 VAL 290 HB -0.03 -0.02 0.24 -0.04 2.12 2.27 1aigM1 VAL 290 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 1aigM1 VAL 290 HG23 0.02 -0.00 -0.02 -0.04 0.95 0.91 1aigM1 VAL 291 H -0.21 0.54 0.19 -0.55 8.24 8.21 1aigM1 VAL 291 HA -0.26 0.08 0.56 -0.75 4.13 3.76 1aigM1 VAL 291 HB -1.16 0.06 0.01 -0.04 2.12 0.99 1aigM1 VAL 291 HG13 -1.47 -0.02 -0.30 -0.04 0.97 -0.86 1aigM1 VAL 291 HG23 -0.76 -0.01 -0.05 -0.04 0.95 0.09 1aigM1 ASP 292 H -0.18 0.13 0.15 -0.55 8.40 7.95 1aigM1 ASP 292 HA -0.13 0.18 0.86 -0.75 4.63 4.79 1aigM1 ASP 292 HB2 -0.10 -0.06 0.13 -0.04 2.71 2.64 1aigM1 ASP 292 HB3 -0.11 0.00 0.03 -0.04 2.70 2.57 1aigM1 ASN 293 H -0.22 0.07 -0.02 -0.55 8.53 7.82 1aigM1 ASN 293 HA -0.07 0.43 0.65 -0.75 4.76 5.02 1aigM1 ASN 293 HB2 -0.05 0.16 -0.20 -0.04 2.88 2.75 1aigM1 ASN 293 HB3 -0.04 -0.09 0.10 -0.04 2.79 2.72 1aigM1 ASN 293 HD21 0.11 -0.01 0.01 -0.04 7.03 7.10 1aigM1 ASN 293 HD22 0.02 0.07 -0.02 -0.04 7.74 7.77 1aigM1 TRP 294 H 0.17 0.73 0.17 -0.55 7.97 8.49 1aigM1 TRP 294 HA 0.17 -0.02 0.27 -0.75 4.62 4.30 1aigM1 TRP 294 HB2 0.17 0.29 -0.01 -0.04 3.23 3.64 1aigM1 TRP 294 HB3 0.23 -0.06 -0.36 -0.04 3.23 3.00 1aigM1 TRP 294 HD1 0.03 0.11 -0.13 -0.04 7.22 7.19 1aigM1 TRP 294 HE1 -0.09 0.06 -0.03 -0.04 10.20 10.10 1aigM1 TRP 294 HE3 -0.35 0.10 0.03 -0.04 7.59 7.33 1aigM1 TRP 294 HZ2 -0.14 0.09 -0.17 -0.04 7.44 7.17 1aigM1 TRP 294 HZ3 -1.71 0.02 0.01 -0.04 7.13 5.41 1aigM1 TRP 294 HH2 -0.35 -0.02 -0.03 -0.04 7.19 6.75 1aigM1 TYR 295 H 0.32 0.38 0.03 -0.55 8.29 8.47 1aigM1 TYR 295 HA -0.33 0.07 0.49 -0.75 4.56 4.04 1aigM1 TYR 295 HB2 -0.32 0.09 0.14 -0.04 3.06 2.93 1aigM1 TYR 295 HB3 -0.08 -0.07 0.11 -0.04 2.98 2.91 1aigM1 TYR 295 HD2 -0.51 -0.00 -0.02 -0.04 7.15 6.58 1aigM1 TYR 295 HE2 -0.09 0.00 -0.04 -0.04 6.85 6.68 1aigM1 VAL 296 H 0.05 0.13 -0.17 -0.55 8.24 7.70 1aigM1 VAL 296 HA -0.29 0.04 0.41 -0.75 4.13 3.53 1aigM1 VAL 296 HB -0.01 0.13 0.19 -0.04 2.12 2.38 1aigM1 VAL 296 HG13 -0.05 0.01 -0.06 -0.04 0.97 0.82 1aigM1 VAL 296 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.93 1aigM1 TRP 297 H 0.17 0.49 -0.11 -0.55 7.97 7.97 1aigM1 TRP 297 HA -0.07 0.02 0.35 -0.75 4.62 4.16 1aigM1 TRP 297 HB2 -0.26 -0.08 0.04 -0.04 3.23 2.89 1aigM1 TRP 297 HB3 -0.00 0.14 0.08 -0.04 3.23 3.41 1aigM1 TRP 297 HD1 -0.13 -0.03 -0.00 -0.04 7.22 7.01 1aigM1 TRP 297 HE1 0.05 -0.02 -0.01 -0.04 10.20 10.17 1aigM1 TRP 297 HE3 0.29 0.17 -0.16 -0.04 7.59 7.85 1aigM1 TRP 297 HZ2 0.08 -0.03 -0.00 -0.04 7.44 7.44 1aigM1 TRP 297 HZ3 -0.06 0.02 0.03 -0.04 7.13 7.07 1aigM1 TRP 297 HH2 -0.41 -0.05 0.01 -0.04 7.19 6.70 1aigM1 GLY 298 H 0.30 0.44 -0.32 -0.55 8.43 8.30 1aigM1 GLY 298 HA2 0.10 0.01 0.38 -0.51 4.01 3.98 1aigM1 GLY 298 HA3 0.23 0.05 0.33 -0.51 4.01 4.11 1aigM1 GLN 299 H -0.23 0.39 -0.30 -0.55 8.47 7.79 1aigM1 GLN 299 HA -0.13 0.03 0.62 -0.75 4.36 4.12 1aigM1 GLN 299 HB2 -0.29 0.21 0.15 -0.04 2.15 2.19 1aigM1 GLN 299 HB3 -0.19 -0.09 0.08 -0.04 2.02 1.79 1aigM1 GLN 299 HG2 -0.71 0.13 0.01 -0.04 2.40 1.79 1aigM1 GLN 299 HG3 -0.61 -0.08 0.00 -0.04 2.39 1.66 1aigM1 GLN 299 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.91 1aigM1 GLN 299 HE22 -0.07 0.02 -0.07 -0.04 7.69 7.53 1aigM1 ASN 300 H -0.26 0.41 -0.45 -0.55 8.53 7.69 1aigM1 ASN 300 HA -0.15 0.09 0.83 -0.75 4.76 4.78 1aigM1 ASN 300 HB2 -0.29 0.02 0.28 -0.04 2.88 2.86 1aigM1 ASN 300 HB3 -0.15 -0.07 0.13 -0.04 2.79 2.66 1aigM1 ASN 300 HD21 -0.12 -0.04 -0.07 -0.04 7.03 6.77 1aigM1 ASN 300 HD22 -0.12 0.02 -0.23 -0.04 7.74 7.37 1aigM1 HIS 301 H -0.12 0.22 -0.51 -0.55 8.41 7.46 1aigM1 HIS 301 HA -0.25 0.07 0.27 -0.75 4.63 3.96 1aigM1 HIS 301 HB2 -0.75 0.20 -0.32 -0.04 3.26 2.36 1aigM1 HIS 301 HB3 -0.23 0.07 0.05 -0.04 3.20 3.05 1aigM1 HIS 301 HD2 0.02 -0.01 0.04 -0.04 6.97 6.97 1aigM1 HIS 301 HE1 0.14 -0.05 0.02 -0.04 7.75 7.82