============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 1 0.900 107.325 8.100 41.812 -99.200 -91.000 HIS 10 0.900 122.574 -1.879 36.242 -99.200 -91.000 PHE 12 1.000 118.079 6.100 33.536 -99.200 -91.000 PHE 13 1.000 113.314 5.622 40.199 -99.200 -91.000 TYR 22 0.840 115.694 19.666 30.866 -99.200 -91.000 TYR 27 0.840 122.399 16.644 29.524 -99.200 -91.000 TYR 31 0.840 116.506 3.594 22.180 -99.200 -91.000 TYR 42 0.840 130.970 3.952 26.898 -99.200 -91.000 TYR 46 0.840 127.778 13.411 29.696 -99.200 -91.000 TYR 48 0.840 125.910 8.572 39.858 -99.200 -91.000 PHE 49 1.000 130.558 9.918 37.195 -99.200 -91.000 PHE 55 1.000 122.649 4.562 38.477 -99.200 -91.000 PHE 61 1.000 129.171 5.544 40.215 -99.200 -91.000 PHE 65 1.000 133.731 4.551 37.222 -99.200 -91.000 PHE 70 1.000 139.414 6.908 35.435 -99.200 -91.000 TYR 73 0.840 132.454 8.388 32.370 -99.200 -91.000 TYR 76 0.840 129.923 9.040 26.334 -99.200 -91.000 TYR 84 0.840 134.775 16.874 19.432 -99.200 -91.000 TYR 94 0.840 133.903 4.643 15.146 -99.200 -91.000 PHE 95 1.000 136.661 12.253 17.955 -99.200 -91.000 TYR 111 0.840 153.235 -2.725 31.476 -99.200 -91.000 PHE 116 1.000 156.518 1.561 10.618 -99.200 -91.000 TYR 126 0.840 142.830 12.883 16.364 -99.200 -91.000 TYR 127 0.840 147.212 5.113 17.805 -99.200 -91.000 PHE 128 1.000 141.711 9.595 26.303 -99.200 -91.000 TYR 139 0.840 150.140 10.024 22.975 -99.200 -91.000 PHE 145 1.000 156.201 9.998 2.517 -99.200 -91.000 PHE 167 1.000 189.283 5.390 16.901 -99.200 -91.000 TRP 174 1.040 180.304 19.223 7.452 -99.200 -91.000 TRP6 174 1.020 179.005 19.647 9.374 -99.200 -91.000 TRP 175 1.040 177.552 15.277 7.474 -99.200 -91.000 TRP6 175 1.020 176.668 13.120 7.848 -99.200 -91.000 PHE 180 1.000 190.888 10.268 20.267 -99.200 -91.000 HIS 181 0.900 194.005 13.034 20.532 -99.200 -91.000 PHE 183 1.000 194.026 8.205 14.278 -99.200 -91.000 TYR 193 0.840 176.102 6.109 4.599 -99.200 -91.000 HIS 198 0.900 175.122 1.986 2.585 -99.200 -91.000 TYR 207 0.840 174.009 6.289 9.712 -99.200 -91.000 PHE 221 1.000 172.812 5.382 24.709 -99.200 -91.000 TYR 223 0.840 168.009 14.247 22.913 -99.200 -91.000 PHE 227 1.000 169.221 6.256 13.367 -99.200 -91.000 TYR 230 0.840 171.715 18.405 14.143 -99.200 -91.000 HIS 237 0.900 169.215 23.717 19.690 -99.200 -91.000 TYR 240 0.840 161.586 15.131 11.291 -99.200 -91.000 TRP 251 1.040 150.758 4.040 23.829 -99.200 -91.000 TRP6 251 1.020 150.374 4.342 21.514 -99.200 -91.000 TYR 252 0.840 156.634 0.279 28.550 -99.200 -91.000 TYR 270 0.840 158.220 5.683 17.749 -99.200 -91.000 TYR 274 0.840 153.587 -1.554 6.056 -99.200 -91.000 TYR 280 0.840 162.052 7.214 7.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oheA1 HIS 0 HA -0.06 -0.05 0.14 -0.75 4.63 3.90 2oheA1 HIS 0 HB2 -0.04 -0.01 0.02 -0.04 3.26 3.19 2oheA1 HIS 0 HB3 -0.03 0.02 -0.13 -0.04 3.20 3.02 2oheA1 HIS 0 HD2 -0.04 -0.00 -0.00 -0.04 6.97 6.88 2oheA1 HIS 0 HE1 -0.24 0.01 0.01 -0.04 7.75 7.48 2oheA1 MET 1 H -0.28 0.08 0.06 -0.55 8.47 7.78 2oheA1 MET 1 HA -0.01 0.13 0.81 -0.75 4.52 4.69 2oheA1 MET 1 HB2 -0.34 -0.08 0.11 -0.04 2.15 1.80 2oheA1 MET 1 HB3 0.02 0.06 -0.03 -0.04 2.03 2.04 2oheA1 MET 1 HG2 0.00 0.07 0.03 -0.04 2.63 2.68 2oheA1 MET 1 HG3 -0.03 -0.05 -0.07 -0.04 2.56 2.37 2oheA1 MET 1 HE3 -0.06 -0.00 -0.04 -0.04 2.10 1.96 2oheA1 GLU 2 H 0.02 0.17 0.19 -0.55 8.60 8.44 2oheA1 GLU 2 HA 0.01 0.06 0.53 -0.75 4.29 4.14 2oheA1 GLU 2 HB2 0.04 0.11 0.16 -0.04 2.09 2.36 2oheA1 GLU 2 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 2oheA1 GLU 2 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 2oheA1 GLU 2 HG3 0.02 0.08 0.01 -0.04 2.34 2.41 2oheA1 GLN 3 H -0.01 0.21 0.31 -0.55 8.47 8.44 2oheA1 GLN 3 HA -0.09 0.10 1.15 -0.75 4.36 4.77 2oheA1 GLN 3 HB2 -0.46 0.53 0.35 -0.04 2.15 2.52 2oheA1 GLN 3 HB3 0.26 0.00 -0.04 -0.04 2.02 2.21 2oheA1 GLN 3 HG2 -0.25 0.01 -0.23 -0.04 2.40 1.89 2oheA1 GLN 3 HG3 -0.18 -0.07 -0.00 -0.04 2.39 2.10 2oheA1 GLN 3 HE21 -0.02 0.01 0.08 -0.04 6.97 7.00 2oheA1 GLN 3 HE22 -0.09 -0.06 -0.01 -0.04 7.69 7.49 2oheA1 GLY 4 H -1.11 0.36 0.28 -0.55 8.43 7.42 2oheA1 GLY 4 HA2 -0.31 -0.24 1.11 -0.51 4.01 4.06 2oheA1 GLY 4 HA3 -0.51 0.10 0.51 -0.51 4.01 3.60 2oheA1 ILE 5 H -0.17 1.04 0.47 -0.55 8.25 9.03 2oheA1 ILE 5 HA -0.19 0.27 0.92 -0.75 4.18 4.43 2oheA1 ILE 5 HB -0.08 -0.02 -0.04 -0.04 1.89 1.71 2oheA1 ILE 5 HG12 -0.19 0.02 -0.10 -0.04 1.49 1.17 2oheA1 ILE 5 HG13 -0.25 -0.11 -1.00 -0.04 1.21 -0.19 2oheA1 ILE 5 HG23 -0.02 -0.04 -0.36 -0.04 0.93 0.47 2oheA1 ILE 5 HD13 -0.09 -0.00 -0.13 -0.04 0.88 0.62 2oheA1 CYS 6 H 0.25 0.84 0.18 -0.55 8.50 9.21 2oheA1 CYS 6 HA 0.14 0.36 1.02 -0.75 4.58 5.34 2oheA1 CYS 6 HB2 0.22 -0.06 -0.08 -0.04 2.97 3.01 2oheA1 CYS 6 HB3 0.27 -0.02 0.14 -0.04 2.97 3.32 2oheA1 GLY 7 H 0.06 0.20 -0.06 -0.55 8.43 8.09 2oheA1 GLY 7 HA2 0.03 -0.00 0.35 -0.51 4.01 3.88 2oheA1 GLY 7 HA3 0.06 0.08 0.32 -0.51 4.01 3.96 2oheA1 SER 8 H -0.03 0.10 -0.03 -0.55 8.46 7.96 2oheA1 SER 8 HA -0.10 -0.01 0.28 -0.75 4.49 3.91 2oheA1 SER 8 HB2 -0.10 -0.05 -0.09 -0.04 3.95 3.67 2oheA1 SER 8 HB3 -0.22 0.27 -0.06 -0.04 3.93 3.88 2oheA1 HIS 9 H 0.07 0.13 -1.05 -0.55 8.41 7.02 2oheA1 HIS 9 HA 0.02 0.12 1.03 -0.75 4.63 5.04 2oheA1 HIS 9 HB2 0.11 0.25 0.16 -0.04 3.26 3.73 2oheA1 HIS 9 HB3 0.15 -0.07 -0.03 -0.04 3.20 3.21 2oheA1 HIS 9 HD2 -0.01 0.25 0.07 -0.04 6.97 7.24 2oheA1 HIS 9 HE1 -0.10 -0.10 -0.04 -0.04 7.75 7.47 2oheA1 VAL 10 H 0.03 0.15 0.12 -0.55 8.24 7.99 2oheA1 VAL 10 HA -0.21 0.27 0.94 -0.75 4.13 4.37 2oheA1 VAL 10 HB -0.23 0.10 0.09 -0.04 2.12 2.04 2oheA1 VAL 10 HG13 -0.07 -0.02 0.02 -0.04 0.97 0.87 2oheA1 VAL 10 HG23 -0.42 -0.01 -0.14 -0.04 0.95 0.34 2oheA1 PHE 11 H -0.78 0.47 0.29 -0.55 8.34 7.78 2oheA1 PHE 11 HA -0.31 0.10 0.98 -0.75 4.62 4.63 2oheA1 PHE 11 HB2 -0.40 0.19 0.00 -0.04 3.15 2.89 2oheA1 PHE 11 HB3 -0.28 -0.06 -0.19 -0.04 3.06 2.49 2oheA1 PHE 11 HD2 -0.05 0.07 -0.37 -0.04 7.28 6.89 2oheA1 PHE 11 HE2 -0.03 0.00 -0.27 -0.04 7.38 7.05 2oheA1 PHE 11 HZ -0.04 0.01 -0.16 -0.04 7.32 7.10 2oheA1 PHE 12 H 0.03 0.71 0.27 -0.55 8.34 8.79 2oheA1 PHE 12 HA -0.04 0.20 1.01 -0.75 4.62 5.04 2oheA1 PHE 12 HB2 0.00 -0.08 -0.01 -0.04 3.15 3.01 2oheA1 PHE 12 HB3 -0.03 0.09 -0.08 -0.04 3.06 3.00 2oheA1 PHE 12 HD2 -0.06 0.07 -0.21 -0.04 7.28 7.04 2oheA1 PHE 12 HE2 -0.06 0.01 -0.09 -0.04 7.38 7.20 2oheA1 PHE 12 HZ -0.03 -0.02 -0.07 -0.04 7.32 7.16 2oheA1 ILE 13 H 0.17 0.74 0.31 -0.55 8.25 8.92 2oheA1 ILE 13 HA 0.13 0.11 0.75 -0.75 4.18 4.41 2oheA1 ILE 13 HB 0.09 -0.01 0.24 -0.04 1.89 2.17 2oheA1 ILE 13 HG12 0.22 -0.02 -0.05 -0.04 1.49 1.60 2oheA1 ILE 13 HG13 0.21 -0.10 -0.01 -0.04 1.21 1.27 2oheA1 ILE 13 HG23 0.10 0.08 -0.01 -0.04 0.93 1.06 2oheA1 ILE 13 HD13 0.12 -0.03 -0.19 -0.04 0.88 0.74 2oheA1 GLU 14 H 0.04 0.75 0.29 -0.55 8.60 9.13 2oheA1 GLU 14 HA 0.03 -0.00 0.40 -0.75 4.29 3.96 2oheA1 GLU 14 HB2 -0.01 0.02 -0.29 -0.04 2.09 1.77 2oheA1 GLU 14 HB3 -0.00 0.07 -0.04 -0.04 1.99 1.97 2oheA1 GLU 14 HG2 -0.03 0.18 0.00 -0.04 2.34 2.46 2oheA1 GLU 14 HG3 -0.01 -0.23 0.10 -0.04 2.34 2.16 2oheA1 ASP 15 H -0.00 0.11 0.11 -0.55 8.40 8.07 2oheA1 ASP 15 HA -0.02 -0.00 0.30 -0.75 4.63 4.16 2oheA1 ASP 15 HB2 -0.04 0.09 -0.09 -0.04 2.71 2.63 2oheA1 ASP 15 HB3 -0.03 0.00 0.12 -0.04 2.70 2.75 2oheA1 GLY 16 H -0.01 0.05 -0.43 -0.55 8.43 7.50 2oheA1 GLY 16 HA2 -0.01 0.00 0.29 -0.51 4.01 3.79 2oheA1 GLY 16 HA3 -0.02 0.01 0.34 -0.51 4.01 3.82 2oheA1 LYS 17 H -0.01 0.24 -0.04 -0.55 8.42 8.05 2oheA1 LYS 17 HA -0.18 0.14 0.95 -0.75 4.32 4.48 2oheA1 LYS 17 HB2 0.02 -0.03 0.03 -0.04 1.87 1.86 2oheA1 LYS 17 HB3 -0.25 -0.09 0.02 -0.04 1.79 1.43 2oheA1 LYS 17 HG2 -0.12 0.12 -0.40 -0.04 1.46 1.02 2oheA1 LYS 17 HG3 -0.07 -0.02 -0.10 -0.04 1.46 1.23 2oheA1 LYS 17 HD2 -1.45 -0.09 -0.04 -0.04 1.69 0.08 2oheA1 LYS 17 HD3 -0.50 0.06 -0.07 -0.04 1.68 1.13 2oheA1 LYS 17 HE2 -0.25 -0.05 -0.04 -0.04 2.99 2.61 2oheA1 LYS 17 HE3 -0.14 0.12 -0.08 -0.04 2.99 2.85 2oheA1 SER 18 H -0.02 0.15 0.15 -0.55 8.46 8.20 2oheA1 SER 18 HA 0.05 0.12 0.41 -0.75 4.49 4.32 2oheA1 SER 18 HB2 0.05 0.15 0.14 -0.04 3.95 4.25 2oheA1 SER 18 HB3 0.12 -0.04 0.09 -0.04 3.93 4.06 2oheA1 LYS 19 H 0.07 0.19 0.17 -0.55 8.42 8.30 2oheA1 LYS 19 HA 0.13 0.17 0.45 -0.75 4.32 4.31 2oheA1 LYS 19 HB2 0.07 -0.01 0.04 -0.04 1.87 1.93 2oheA1 LYS 19 HB3 0.08 0.01 -0.08 -0.04 1.79 1.76 2oheA1 LYS 19 HG2 0.07 0.00 -0.11 -0.04 1.46 1.38 2oheA1 LYS 19 HG3 0.05 0.01 -0.02 -0.04 1.46 1.46 2oheA1 LYS 19 HD2 0.03 -0.03 -0.35 -0.04 1.69 1.30 2oheA1 LYS 19 HD3 -0.00 0.17 -0.21 -0.04 1.68 1.60 2oheA1 LYS 19 HE2 0.04 -0.06 -0.08 -0.04 2.99 2.85 2oheA1 LYS 19 HE3 0.02 0.02 -0.26 -0.04 2.99 2.73 2oheA1 ASN 20 H 0.10 0.07 -0.16 -0.55 8.53 8.00 2oheA1 ASN 20 HA 0.09 0.13 0.43 -0.75 4.76 4.65 2oheA1 ASN 20 HB2 0.08 0.01 -0.02 -0.04 2.88 2.91 2oheA1 ASN 20 HB3 0.06 0.09 0.03 -0.04 2.79 2.93 2oheA1 ASN 20 HD21 0.05 0.02 -0.02 -0.04 7.03 7.04 2oheA1 ASN 20 HD22 0.05 0.05 -0.01 -0.04 7.74 7.80 2oheA1 TYR 21 H 0.22 0.13 -0.66 -0.55 8.29 7.43 2oheA1 TYR 21 HA 0.03 0.09 0.38 -0.75 4.56 4.31 2oheA1 TYR 21 HB2 0.05 -0.15 0.09 -0.04 3.06 3.00 2oheA1 TYR 21 HB3 0.07 0.18 0.03 -0.04 2.98 3.22 2oheA1 TYR 21 HD2 0.07 -0.02 -0.08 -0.04 7.15 7.08 2oheA1 TYR 21 HE2 0.04 0.02 -0.04 -0.04 6.85 6.83 2oheA1 ILE 22 H 0.27 0.26 -0.23 -0.55 8.25 8.00 2oheA1 ILE 22 HA 0.33 0.07 0.30 -0.75 4.18 4.12 2oheA1 ILE 22 HB 0.19 0.09 0.11 -0.04 1.89 2.23 2oheA1 ILE 22 HG12 0.16 -0.03 -0.06 -0.04 1.49 1.52 2oheA1 ILE 22 HG13 0.27 0.02 -0.04 -0.04 1.21 1.42 2oheA1 ILE 22 HG23 0.17 0.02 -0.27 -0.04 0.93 0.81 2oheA1 ILE 22 HD13 0.31 0.01 -0.04 -0.04 0.88 1.11 2oheA1 ILE 23 H 0.13 0.45 -0.09 -0.55 8.25 8.19 2oheA1 ILE 23 HA 0.11 0.18 0.36 -0.75 4.18 4.08 2oheA1 ILE 23 HB 0.08 -0.10 0.08 -0.04 1.89 1.91 2oheA1 ILE 23 HG12 0.10 0.17 -0.13 -0.04 1.49 1.59 2oheA1 ILE 23 HG13 0.11 0.13 0.04 -0.04 1.21 1.45 2oheA1 ILE 23 HG23 0.07 0.02 -0.16 -0.04 0.93 0.82 2oheA1 ILE 23 HD13 0.09 -0.06 -0.22 -0.04 0.88 0.65 2oheA1 GLY 24 H 0.03 0.58 -0.40 -0.55 8.43 8.09 2oheA1 GLY 24 HA2 -0.02 -0.03 0.37 -0.51 4.01 3.82 2oheA1 GLY 24 HA3 -0.05 0.02 0.32 -0.51 4.01 3.79 2oheA1 LYS 25 H -0.20 0.83 0.04 -0.55 8.42 8.53 2oheA1 LYS 25 HA -0.29 0.07 0.59 -0.75 4.32 3.94 2oheA1 LYS 25 HB2 -0.67 -0.08 0.08 -0.04 1.87 1.16 2oheA1 LYS 25 HB3 -0.57 -0.00 0.10 -0.04 1.79 1.28 2oheA1 LYS 25 HG2 -1.48 0.02 -0.28 -0.04 1.46 -0.32 2oheA1 LYS 25 HG3 -0.52 -0.01 0.04 -0.04 1.46 0.93 2oheA1 LYS 25 HD2 -0.47 -0.04 -0.03 -0.04 1.69 1.12 2oheA1 LYS 25 HD3 -0.43 -0.04 -0.07 -0.04 1.68 1.10 2oheA1 LYS 25 HE2 -0.38 0.01 -0.06 -0.04 2.99 2.52 2oheA1 LYS 25 HE3 -0.23 0.00 -0.02 -0.04 2.99 2.70 2oheA1 TYR 26 H 0.05 0.73 0.06 -0.55 8.29 8.58 2oheA1 TYR 26 HA 0.01 0.27 0.96 -0.75 4.56 5.05 2oheA1 TYR 26 HB2 0.07 -0.05 -0.03 -0.04 3.06 3.01 2oheA1 TYR 26 HB3 0.09 -0.03 0.09 -0.04 2.98 3.08 2oheA1 TYR 26 HD2 0.14 0.04 -0.01 -0.04 7.15 7.29 2oheA1 TYR 26 HE2 0.09 -0.01 -0.07 -0.04 6.85 6.82 2oheA1 LYS 27 H 0.03 0.34 -0.25 -0.55 8.42 7.98 2oheA1 LYS 27 HA 0.04 0.14 0.37 -0.75 4.32 4.12 2oheA1 LYS 27 HB2 0.02 0.13 -0.15 -0.04 1.87 1.83 2oheA1 LYS 27 HB3 0.02 -0.10 0.21 -0.04 1.79 1.89 2oheA1 LYS 27 HG2 -0.02 0.09 -0.16 -0.04 1.46 1.33 2oheA1 LYS 27 HG3 -0.01 -0.03 -0.03 -0.04 1.46 1.36 2oheA1 LYS 27 HD2 0.01 0.08 0.09 -0.04 1.69 1.83 2oheA1 LYS 27 HD3 -0.01 0.02 0.05 -0.04 1.68 1.69 2oheA1 LYS 27 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 2oheA1 LYS 27 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 2oheA1 ILE 28 H 0.12 0.17 -0.16 -0.55 8.25 7.84 2oheA1 ILE 28 HA 0.09 0.17 0.88 -0.75 4.18 4.57 2oheA1 ILE 28 HB 0.09 -0.21 0.05 -0.04 1.89 1.78 2oheA1 ILE 28 HG12 0.18 0.04 -0.24 -0.04 1.49 1.43 2oheA1 ILE 28 HG13 0.11 -0.09 -0.31 -0.04 1.21 0.88 2oheA1 ILE 28 HG23 0.06 0.15 -0.15 -0.04 0.93 0.95 2oheA1 ILE 28 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.79 2oheA1 GLY 29 H 0.11 0.06 0.14 -0.55 8.43 8.19 2oheA1 GLY 29 HA2 0.06 0.09 0.44 -0.51 4.01 4.09 2oheA1 GLY 29 HA3 0.05 0.01 0.33 -0.51 4.01 3.90 2oheA1 TYR 30 H -0.20 0.30 0.29 -0.55 8.29 8.12 2oheA1 TYR 30 HA 0.05 0.15 0.51 -0.75 4.56 4.52 2oheA1 TYR 30 HB2 0.03 -0.03 0.17 -0.04 3.06 3.20 2oheA1 TYR 30 HB3 0.04 0.14 -0.07 -0.04 2.98 3.04 2oheA1 TYR 30 HD2 0.03 0.13 -0.26 -0.04 7.15 7.02 2oheA1 TYR 30 HE2 0.03 -0.02 -0.09 -0.04 6.85 6.73 2oheA1 LEU 31 H 0.25 0.19 0.19 -0.55 8.37 8.45 2oheA1 LEU 31 HA 0.04 0.29 1.06 -0.75 4.35 4.99 2oheA1 LEU 31 HB2 0.10 -0.02 0.11 -0.04 1.64 1.79 2oheA1 LEU 31 HB3 0.06 0.14 0.05 -0.04 1.64 1.85 2oheA1 LEU 31 HG 0.09 -0.05 -0.08 -0.04 1.64 1.57 2oheA1 LEU 31 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.91 2oheA1 LEU 31 HD23 0.05 -0.00 -0.22 -0.04 0.89 0.68 2oheA1 SER 32 H 0.04 0.63 0.10 -0.55 8.46 8.68 2oheA1 SER 32 HA 0.12 0.12 0.74 -0.75 4.49 4.72 2oheA1 SER 32 HB2 0.25 0.05 -0.10 -0.04 3.95 4.10 2oheA1 SER 32 HB3 0.04 -0.03 0.08 -0.04 3.93 3.98 2oheA1 GLY 33 H 0.05 0.18 0.07 -0.55 8.43 8.19 2oheA1 GLY 33 HA2 0.02 0.07 0.35 -0.51 4.01 3.94 2oheA1 GLY 33 HA3 0.02 0.09 0.66 -0.51 4.01 4.27 2oheA1 ASP 34 H 0.00 0.17 0.14 -0.55 8.40 8.17 2oheA1 ASP 34 HA 0.01 0.16 0.70 -0.75 4.63 4.75 2oheA1 ASP 34 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 2oheA1 ASP 34 HB3 0.00 0.02 0.15 -0.04 2.70 2.82 2oheA1 ASN 35 H -0.01 0.21 -0.69 -0.55 8.53 7.50 2oheA1 ASN 35 HA -0.07 0.46 1.09 -0.75 4.76 5.49 2oheA1 ASN 35 HB2 -0.04 0.13 0.04 -0.04 2.88 2.97 2oheA1 ASN 35 HB3 -0.10 -0.04 -0.09 -0.04 2.79 2.51 2oheA1 ASN 35 HD21 -0.06 0.00 -0.10 -0.04 7.03 6.84 2oheA1 ASN 35 HD22 -0.04 -0.02 -0.07 -0.04 7.74 7.57 2oheA1 LEU 36 H -0.13 0.19 0.41 -0.55 8.37 8.30 2oheA1 LEU 36 HA -0.02 0.24 0.86 -0.75 4.35 4.68 2oheA1 LEU 36 HB2 0.06 0.01 -0.04 -0.04 1.64 1.63 2oheA1 LEU 36 HB3 0.08 -0.10 0.09 -0.04 1.64 1.67 2oheA1 LEU 36 HG 0.19 -0.08 -0.36 -0.04 1.64 1.35 2oheA1 LEU 36 HD13 0.05 0.09 -0.07 -0.04 0.93 0.96 2oheA1 LEU 36 HD23 0.20 0.01 -0.10 -0.04 0.89 0.95 2oheA1 ILE 37 H -0.24 1.01 0.38 -0.55 8.25 8.86 2oheA1 ILE 37 HA -0.10 0.33 1.06 -0.75 4.18 4.72 2oheA1 ILE 37 HB -1.46 -0.05 0.15 -0.04 1.89 0.50 2oheA1 ILE 37 HG12 -0.27 0.04 -0.15 -0.04 1.49 1.06 2oheA1 ILE 37 HG13 -0.16 -0.01 -0.09 -0.04 1.21 0.91 2oheA1 ILE 37 HG23 -0.19 -0.01 -0.11 -0.04 0.93 0.58 2oheA1 ILE 37 HD13 -0.08 -0.01 -0.32 -0.04 0.88 0.42 2oheA1 LEU 38 H 0.14 0.40 0.15 -0.55 8.37 8.51 2oheA1 LEU 38 HA 0.02 0.09 0.85 -0.75 4.35 4.56 2oheA1 LEU 38 HB2 0.16 0.01 -0.09 -0.04 1.64 1.68 2oheA1 LEU 38 HB3 -0.01 0.03 -0.18 -0.04 1.64 1.45 2oheA1 LEU 38 HG -0.02 -0.05 -0.30 -0.04 1.64 1.23 2oheA1 LEU 38 HD13 0.06 0.00 -0.29 -0.04 0.93 0.66 2oheA1 LEU 38 HD23 -0.22 0.01 -0.23 -0.04 0.89 0.41 2oheA1 ASP 39 H 0.05 0.09 0.17 -0.55 8.40 8.16 2oheA1 ASP 39 HA 0.07 0.20 0.63 -0.75 4.63 4.77 2oheA1 ASP 39 HB2 0.08 0.09 0.16 -0.04 2.71 3.00 2oheA1 ASP 39 HB3 0.07 0.07 0.15 -0.04 2.70 2.94 2oheA1 PRO 40 HA -0.02 0.10 0.37 -0.51 4.44 4.38 2oheA1 PRO 40 HB2 -0.08 -0.03 0.05 -0.04 2.28 2.19 2oheA1 PRO 40 HB3 -0.12 0.11 0.06 -0.04 2.02 2.04 2oheA1 PRO 40 HG2 0.04 0.08 0.06 -0.04 2.03 2.17 2oheA1 PRO 40 HG3 0.03 0.10 0.06 -0.04 2.03 2.18 2oheA1 PRO 40 HD2 0.12 0.09 0.19 -0.04 3.68 4.05 2oheA1 PRO 40 HD3 0.07 0.15 0.22 -0.04 3.65 4.05 2oheA1 TYR 41 H 0.25 0.09 -0.20 -0.55 8.29 7.89 2oheA1 TYR 41 HA -0.06 0.12 0.39 -0.75 4.56 4.26 2oheA1 TYR 41 HB2 -0.71 -0.07 0.08 -0.04 3.06 2.32 2oheA1 TYR 41 HB3 -1.77 0.10 -0.05 -0.04 2.98 1.21 2oheA1 TYR 41 HD2 -0.30 -0.01 -0.00 -0.04 7.15 6.80 2oheA1 TYR 41 HE2 -0.08 0.03 -0.12 -0.04 6.85 6.65 2oheA1 GLU 42 H 0.00 0.05 -0.10 -0.55 8.60 8.00 2oheA1 GLU 42 HA 0.23 0.12 0.30 -0.75 4.29 4.19 2oheA1 GLU 42 HB2 0.05 -0.04 0.04 -0.04 2.09 2.09 2oheA1 GLU 42 HB3 0.09 0.10 -0.00 -0.04 1.99 2.14 2oheA1 GLU 42 HG2 0.14 0.15 0.07 -0.04 2.34 2.65 2oheA1 GLU 42 HG3 0.03 -0.15 0.11 -0.04 2.34 2.29 2oheA1 CYS 43 H 0.02 0.59 -0.37 -0.55 8.50 8.19 2oheA1 CYS 43 HA -0.24 -0.00 0.21 -0.75 4.58 3.80 2oheA1 CYS 43 HB2 -0.02 0.04 -0.17 -0.04 2.97 2.78 2oheA1 CYS 43 HB3 0.01 0.10 -0.03 -0.04 2.97 3.01 2oheA1 LEU 44 H 0.05 0.49 -0.16 -0.55 8.37 8.19 2oheA1 LEU 44 HA 0.03 -0.03 0.31 -0.75 4.35 3.90 2oheA1 LEU 44 HB2 0.01 0.23 0.21 -0.04 1.64 2.04 2oheA1 LEU 44 HB3 0.07 -0.00 -0.05 -0.04 1.64 1.62 2oheA1 LEU 44 HG -0.18 -0.02 -0.08 -0.04 1.64 1.31 2oheA1 LEU 44 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 2oheA1 LEU 44 HD23 -0.23 -0.01 -0.27 -0.04 0.89 0.34 2oheA1 TYR 45 H 0.43 0.89 -0.12 -0.55 8.29 8.94 2oheA1 TYR 45 HA 0.54 -0.02 0.31 -0.75 4.56 4.64 2oheA1 TYR 45 HB2 0.51 -0.03 -0.05 -0.04 3.06 3.44 2oheA1 TYR 45 HB3 0.19 0.11 0.17 -0.04 2.98 3.41 2oheA1 TYR 45 HD2 0.07 -0.05 -0.09 -0.04 7.15 7.04 2oheA1 TYR 45 HE2 -0.02 0.03 -0.04 -0.04 6.85 6.79 2oheA1 LEU 46 H 0.15 0.73 -0.03 -0.55 8.37 8.67 2oheA1 LEU 46 HA -0.24 0.01 0.32 -0.75 4.35 3.69 2oheA1 LEU 46 HB2 -0.19 0.11 0.00 -0.04 1.64 1.52 2oheA1 LEU 46 HB3 -0.19 -0.10 -0.09 -0.04 1.64 1.21 2oheA1 LEU 46 HG 0.00 0.13 -0.02 -0.04 1.64 1.72 2oheA1 LEU 46 HD13 -0.09 -0.02 -0.15 -0.04 0.93 0.62 2oheA1 LEU 46 HD23 -0.48 -0.00 -0.07 -0.04 0.89 0.31 2oheA1 TYR 47 H -0.03 0.53 -0.43 -0.55 8.29 7.81 2oheA1 TYR 47 HA -0.30 0.00 0.39 -0.75 4.56 3.90 2oheA1 TYR 47 HB2 -0.27 -0.07 -0.01 -0.04 3.06 2.67 2oheA1 TYR 47 HB3 -0.37 0.18 0.17 -0.04 2.98 2.91 2oheA1 TYR 47 HD2 -0.91 0.05 -0.10 -0.04 7.15 6.15 2oheA1 TYR 47 HE2 -0.60 -0.04 -0.01 -0.04 6.85 6.16 2oheA1 PHE 48 H -0.07 0.64 -0.04 -0.55 8.34 8.32 2oheA1 PHE 48 HA -0.28 0.03 0.54 -0.75 4.62 4.15 2oheA1 PHE 48 HB2 -0.00 0.17 0.13 -0.04 3.15 3.40 2oheA1 PHE 48 HB3 -0.01 -0.04 0.05 -0.04 3.06 3.01 2oheA1 PHE 48 HD2 0.14 0.02 -0.04 -0.04 7.28 7.35 2oheA1 PHE 48 HE2 -0.10 -0.05 -0.07 -0.04 7.38 7.12 2oheA1 PHE 48 HZ 0.62 -0.04 -0.05 -0.04 7.32 7.80 2oheA1 LYS 49 H -0.15 0.31 -0.32 -0.55 8.42 7.71 2oheA1 LYS 49 HA -0.09 0.08 0.48 -0.75 4.32 4.04 2oheA1 LYS 49 HB2 -0.23 0.05 0.15 -0.04 1.87 1.81 2oheA1 LYS 49 HB3 -0.11 -0.03 0.10 -0.04 1.79 1.71 2oheA1 LYS 49 HG2 -0.46 0.07 -0.08 -0.04 1.46 0.95 2oheA1 LYS 49 HG3 -0.53 -0.06 -0.11 -0.04 1.46 0.72 2oheA1 LYS 49 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2oheA1 LYS 49 HD3 -0.10 0.01 -0.02 -0.04 1.68 1.53 2oheA1 LYS 49 HE2 -0.08 -0.00 -0.07 -0.04 2.99 2.80 2oheA1 LYS 49 HE3 0.10 0.02 -0.03 -0.04 2.99 3.04 2oheA1 GLY 50 H -0.26 0.33 -0.74 -0.55 8.43 7.22 2oheA1 GLY 50 HA2 -0.26 0.06 0.30 -0.51 4.01 3.60 2oheA1 GLY 50 HA3 -0.12 0.04 0.41 -0.51 4.01 3.83 2oheA1 ARG 51 H -0.15 0.30 -0.39 -0.55 8.46 7.67 2oheA1 ARG 51 HA -0.02 0.11 0.49 -0.75 4.34 4.17 2oheA1 ARG 51 HB2 -0.14 0.05 0.02 -0.04 1.90 1.80 2oheA1 ARG 51 HB3 0.01 -0.09 0.01 -0.04 1.80 1.68 2oheA1 ARG 51 HG2 -0.04 0.14 -0.16 -0.04 1.67 1.57 2oheA1 ARG 51 HG3 -0.06 -0.04 -0.04 -0.04 1.67 1.50 2oheA1 ARG 51 HD2 0.20 -0.08 -0.04 -0.04 3.22 3.27 2oheA1 ARG 51 HD3 0.08 0.05 -0.14 -0.04 3.22 3.17 2oheA1 ILE 52 H -0.18 0.28 -0.14 -0.55 8.25 7.67 2oheA1 ILE 52 HA -0.01 0.13 0.90 -0.75 4.18 4.44 2oheA1 ILE 52 HB -0.07 0.01 -0.10 -0.04 1.89 1.69 2oheA1 ILE 52 HG12 -0.26 -0.03 -0.41 -0.04 1.49 0.74 2oheA1 ILE 52 HG13 -0.38 -0.00 -0.31 -0.04 1.21 0.48 2oheA1 ILE 52 HG23 -0.07 -0.05 -0.33 -0.04 0.93 0.44 2oheA1 ILE 52 HD13 -0.77 0.03 -0.19 -0.04 0.88 -0.10 2oheA1 SER 53 H 0.04 0.68 0.34 -0.55 8.46 8.99 2oheA1 SER 53 HA -0.03 0.22 0.90 -0.75 4.49 4.83 2oheA1 SER 53 HB2 0.11 0.00 0.12 -0.04 3.95 4.14 2oheA1 SER 53 HB3 0.06 0.03 -0.06 -0.04 3.93 3.92 2oheA1 PHE 54 H 0.21 0.20 0.14 -0.55 8.34 8.35 2oheA1 PHE 54 HA 0.05 0.19 1.12 -0.75 4.62 5.24 2oheA1 PHE 54 HB2 0.04 0.01 0.04 -0.04 3.15 3.20 2oheA1 PHE 54 HB3 0.04 0.07 0.01 -0.04 3.06 3.14 2oheA1 PHE 54 HD2 -0.05 0.06 -0.05 -0.04 7.28 7.20 2oheA1 PHE 54 HE2 -0.44 0.03 -0.16 -0.04 7.38 6.77 2oheA1 PHE 54 HZ -0.17 0.02 -0.24 -0.04 7.32 6.90 2oheA1 GLN 55 H 0.16 0.51 0.29 -0.55 8.47 8.87 2oheA1 GLN 55 HA 0.24 0.09 0.46 -0.75 4.36 4.40 2oheA1 GLN 55 HB2 -0.14 0.05 0.06 -0.04 2.15 2.08 2oheA1 GLN 55 HB3 0.05 -0.11 0.21 -0.04 2.02 2.13 2oheA1 GLN 55 HG2 0.11 -0.01 -0.07 -0.04 2.40 2.38 2oheA1 GLN 55 HG3 0.21 0.03 0.02 -0.04 2.39 2.60 2oheA1 GLN 55 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 2oheA1 GLN 55 HE22 0.15 0.03 -0.02 -0.04 7.69 7.80 2oheA1 ASN 56 H 0.13 0.07 0.12 -0.55 8.53 8.30 2oheA1 ASN 56 HA 0.07 0.24 0.85 -0.75 4.76 5.16 2oheA1 ASN 56 HB2 0.04 -0.14 0.06 -0.04 2.88 2.80 2oheA1 ASN 56 HB3 0.03 -0.02 0.12 -0.04 2.79 2.87 2oheA1 ASN 56 HD21 -0.00 0.07 0.09 -0.04 7.03 7.15 2oheA1 ASN 56 HD22 0.06 -0.03 0.12 -0.04 7.74 7.85 2oheA1 SER 57 H 0.03 0.19 0.16 -0.55 8.46 8.29 2oheA1 SER 57 HA 0.04 0.15 0.41 -0.75 4.49 4.33 2oheA1 SER 57 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 2oheA1 SER 57 HB3 0.02 0.06 0.07 -0.04 3.93 4.04 2oheA1 ASP 58 H -0.02 0.08 -0.05 -0.55 8.40 7.86 2oheA1 ASP 58 HA -0.08 0.09 0.35 -0.75 4.63 4.24 2oheA1 ASP 58 HB2 -0.01 0.02 -0.00 -0.04 2.71 2.67 2oheA1 ASP 58 HB3 -0.04 0.05 0.03 -0.04 2.70 2.69 2oheA1 SER 59 H -0.11 0.08 -0.37 -0.55 8.46 7.51 2oheA1 SER 59 HA -0.42 0.03 0.28 -0.75 4.49 3.62 2oheA1 SER 59 HB2 -0.77 0.14 0.05 -0.04 3.95 3.33 2oheA1 SER 59 HB3 -0.92 0.04 -0.05 -0.04 3.93 2.96 2oheA1 PHE 60 H -0.70 0.24 -0.19 -0.55 8.34 7.13 2oheA1 PHE 60 HA -0.76 0.03 0.31 -0.75 4.62 3.45 2oheA1 PHE 60 HB2 -0.72 0.02 0.08 -0.04 3.15 2.50 2oheA1 PHE 60 HB3 -0.41 0.03 0.13 -0.04 3.06 2.76 2oheA1 PHE 60 HD2 -0.43 -0.02 -0.01 -0.04 7.28 6.78 2oheA1 PHE 60 HE2 -0.26 0.01 -0.05 -0.04 7.38 7.03 2oheA1 PHE 60 HZ 0.05 0.02 -0.05 -0.04 7.32 7.29 2oheA1 ARG 61 H -0.29 0.19 -0.04 -0.55 8.46 7.77 2oheA1 ARG 61 HA -0.58 0.02 0.39 -0.75 4.34 3.41 2oheA1 ARG 61 HB2 -0.22 -0.01 0.11 -0.04 1.90 1.74 2oheA1 ARG 61 HB3 -0.18 0.09 0.18 -0.04 1.80 1.85 2oheA1 ARG 61 HG2 -0.14 0.01 -0.43 -0.04 1.67 1.06 2oheA1 ARG 61 HG3 -0.16 -0.01 -0.02 -0.04 1.67 1.45 2oheA1 ARG 61 HD2 -0.09 -0.03 -0.01 -0.04 3.22 3.05 2oheA1 ARG 61 HD3 -0.08 -0.01 -0.06 -0.04 3.22 3.03 2oheA1 ASP 62 H -0.24 0.63 -0.14 -0.55 8.40 8.10 2oheA1 ASP 62 HA -0.11 -0.02 0.35 -0.75 4.63 4.09 2oheA1 ASP 62 HB2 -0.30 0.11 0.08 -0.04 2.71 2.56 2oheA1 ASP 62 HB3 -0.05 -0.02 -0.03 -0.04 2.70 2.57 2oheA1 LEU 63 H -0.40 0.84 0.03 -0.55 8.37 8.29 2oheA1 LEU 63 HA -0.19 -0.05 0.46 -0.75 4.35 3.82 2oheA1 LEU 63 HB2 -0.33 0.15 0.11 -0.04 1.64 1.53 2oheA1 LEU 63 HB3 -0.19 -0.02 -0.02 -0.04 1.64 1.37 2oheA1 LEU 63 HG -0.12 -0.07 0.03 -0.04 1.64 1.44 2oheA1 LEU 63 HD13 -0.30 0.01 -0.01 -0.04 0.93 0.60 2oheA1 LEU 63 HD23 -0.31 0.00 -0.11 -0.04 0.89 0.44 2oheA1 PHE 64 H -0.24 0.64 -0.17 -0.55 8.34 8.02 2oheA1 PHE 64 HA -0.27 -0.04 0.39 -0.75 4.62 3.94 2oheA1 PHE 64 HB2 -0.82 0.08 0.07 -0.04 3.15 2.44 2oheA1 PHE 64 HB3 -0.41 0.05 0.07 -0.04 3.06 2.73 2oheA1 PHE 64 HD2 -0.15 0.01 -0.09 -0.04 7.28 7.01 2oheA1 PHE 64 HE2 0.26 -0.03 -0.03 -0.04 7.38 7.54 2oheA1 PHE 64 HZ 0.41 -0.01 -0.02 -0.04 7.32 7.66 2oheA1 ASP 65 H -0.09 0.48 -0.19 -0.55 8.40 8.06 2oheA1 ASP 65 HA -0.02 -0.03 0.55 -0.75 4.63 4.38 2oheA1 ASP 65 HB2 -0.07 0.14 0.19 -0.04 2.71 2.93 2oheA1 ASP 65 HB3 -0.04 -0.09 -0.04 -0.04 2.70 2.50 2oheA1 THR 66 H -0.11 0.53 0.05 -0.55 8.28 8.20 2oheA1 THR 66 HA -0.06 -0.06 0.36 -0.75 4.39 3.87 2oheA1 THR 66 HB -0.14 0.12 0.21 -0.04 4.32 4.46 2oheA1 THR 66 HG23 -0.05 -0.04 -0.10 -0.04 1.22 0.99 2oheA1 VAL 67 H -0.23 0.53 -0.12 -0.55 8.24 7.86 2oheA1 VAL 67 HA -0.19 -0.00 0.62 -0.75 4.13 3.81 2oheA1 VAL 67 HB -0.45 0.14 -0.04 -0.04 2.12 1.72 2oheA1 VAL 67 HG13 -0.61 0.01 -0.09 -0.04 0.97 0.24 2oheA1 VAL 67 HG23 -0.72 -0.03 -0.11 -0.04 0.95 0.04 2oheA1 THR 68 H -0.08 -0.03 0.10 -0.55 8.28 7.72 2oheA1 THR 68 HA -0.09 0.48 0.89 -0.75 4.39 4.91 2oheA1 THR 68 HB 0.05 -0.11 0.14 -0.04 4.32 4.36 2oheA1 THR 68 HG23 -0.00 0.07 -0.03 -0.04 1.22 1.21 2oheA1 PHE 69 H 0.13 0.23 0.18 -0.55 8.34 8.32 2oheA1 PHE 69 HA -0.16 0.14 0.39 -0.75 4.62 4.24 2oheA1 PHE 69 HB2 0.10 0.10 0.14 -0.04 3.15 3.45 2oheA1 PHE 69 HB3 0.06 -0.08 0.14 -0.04 3.06 3.13 2oheA1 PHE 69 HD2 0.25 -0.00 -0.08 -0.04 7.28 7.40 2oheA1 PHE 69 HE2 0.16 0.03 -0.05 -0.04 7.38 7.48 2oheA1 PHE 69 HZ 0.11 0.05 -0.03 -0.04 7.32 7.41 2oheA1 ASP 70 H 0.19 0.09 -0.11 -0.55 8.40 8.03 2oheA1 ASP 70 HA 0.12 0.11 0.37 -0.75 4.63 4.48 2oheA1 ASP 70 HB2 0.11 -0.07 0.07 -0.04 2.71 2.78 2oheA1 ASP 70 HB3 0.15 0.05 -0.06 -0.04 2.70 2.79 2oheA1 ARG 71 H 0.04 0.05 -0.20 -0.55 8.46 7.79 2oheA1 ARG 71 HA 0.01 0.04 0.37 -0.75 4.34 4.01 2oheA1 ARG 71 HB2 0.05 -0.05 0.11 -0.04 1.90 1.97 2oheA1 ARG 71 HB3 0.20 0.02 -0.00 -0.04 1.80 1.98 2oheA1 ARG 71 HG2 0.05 0.04 -0.00 -0.04 1.67 1.71 2oheA1 ARG 71 HG3 0.05 -0.06 0.01 -0.04 1.67 1.63 2oheA1 ARG 71 HD2 0.04 0.07 0.01 -0.04 3.22 3.30 2oheA1 ARG 71 HD3 0.04 -0.10 0.07 -0.04 3.22 3.19 2oheA1 TYR 72 H -0.02 0.78 -0.24 -0.55 8.29 8.26 2oheA1 TYR 72 HA 0.03 -0.04 0.33 -0.75 4.56 4.11 2oheA1 TYR 72 HB2 -0.34 0.04 -0.06 -0.04 3.06 2.66 2oheA1 TYR 72 HB3 -0.34 0.06 0.10 -0.04 2.98 2.76 2oheA1 TYR 72 HD2 -0.13 -0.02 -0.12 -0.04 7.15 6.85 2oheA1 TYR 72 HE2 0.17 0.03 -0.10 -0.04 6.85 6.91 2oheA1 VAL 73 H -0.25 0.72 0.00 -0.55 8.24 8.17 2oheA1 VAL 73 HA -0.25 0.02 0.36 -0.75 4.13 3.51 2oheA1 VAL 73 HB -0.15 0.06 0.10 -0.04 2.12 2.09 2oheA1 VAL 73 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.82 2oheA1 VAL 73 HG23 -0.76 0.04 0.05 -0.04 0.95 0.22 2oheA1 ALA 74 H -0.27 0.39 -0.40 -0.55 8.40 7.58 2oheA1 ALA 74 HA -0.81 0.01 0.32 -0.75 4.34 3.11 2oheA1 ALA 74 HB3 -0.76 0.03 0.03 -0.04 1.41 0.67 2oheA1 TYR 75 H -0.12 0.49 -0.09 -0.55 8.29 8.02 2oheA1 TYR 75 HA -0.23 -0.04 0.26 -0.75 4.56 3.79 2oheA1 TYR 75 HB2 0.04 -0.04 0.09 -0.04 3.06 3.11 2oheA1 TYR 75 HB3 -0.24 0.17 0.17 -0.04 2.98 3.04 2oheA1 TYR 75 HD2 -0.12 0.01 -0.14 -0.04 7.15 6.86 2oheA1 TYR 75 HE2 -0.13 0.04 -0.21 -0.04 6.85 6.50 2oheA1 GLU 76 H -0.38 0.65 -0.14 -0.55 8.60 8.19 2oheA1 GLU 76 HA 0.01 0.00 0.37 -0.75 4.29 3.93 2oheA1 GLU 76 HB2 -0.47 -0.03 0.03 -0.04 2.09 1.59 2oheA1 GLU 76 HB3 -0.21 0.08 0.13 -0.04 1.99 1.94 2oheA1 GLU 76 HG2 0.02 0.02 -0.20 -0.04 2.34 2.15 2oheA1 GLU 76 HG3 0.19 -0.02 -0.01 -0.04 2.34 2.46 2oheA1 ILE 77 H -0.19 0.64 -0.02 -0.55 8.25 8.14 2oheA1 ILE 77 HA -0.05 0.01 0.39 -0.75 4.18 3.77 2oheA1 ILE 77 HB -0.20 0.05 0.19 -0.04 1.89 1.90 2oheA1 ILE 77 HG12 -0.02 -0.02 0.05 -0.04 1.49 1.46 2oheA1 ILE 77 HG13 -0.08 0.08 0.14 -0.04 1.21 1.31 2oheA1 ILE 77 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.71 2oheA1 ILE 77 HD13 0.05 -0.02 -0.03 -0.04 0.88 0.84 2oheA1 LEU 78 H -0.29 0.57 -0.05 -0.55 8.37 8.05 2oheA1 LEU 78 HA -0.16 -0.04 0.27 -0.75 4.35 3.67 2oheA1 LEU 78 HB2 -0.36 0.12 -0.02 -0.04 1.64 1.33 2oheA1 LEU 78 HB3 -0.37 -0.05 -0.11 -0.04 1.64 1.07 2oheA1 LEU 78 HG -0.53 0.05 -0.03 -0.04 1.64 1.08 2oheA1 LEU 78 HD13 -0.58 -0.03 -0.21 -0.04 0.93 0.07 2oheA1 LEU 78 HD23 -1.07 -0.02 -0.11 -0.04 0.89 -0.35 2oheA1 LYS 79 H -0.27 0.39 -0.55 -0.55 8.42 7.43 2oheA1 LYS 79 HA -0.17 0.15 0.45 -0.75 4.32 3.99 2oheA1 LYS 79 HB2 -0.75 0.12 0.12 -0.04 1.87 1.32 2oheA1 LYS 79 HB3 -0.15 0.02 0.19 -0.04 1.79 1.81 2oheA1 LYS 79 HG2 -1.50 -0.13 -0.04 -0.04 1.46 -0.25 2oheA1 LYS 79 HG3 -0.30 0.05 -0.07 -0.04 1.46 1.09 2oheA1 LYS 79 HD2 -0.29 0.21 0.08 -0.04 1.69 1.65 2oheA1 LYS 79 HD3 -0.74 -0.16 0.00 -0.04 1.68 0.75 2oheA1 LYS 79 HE2 -0.36 -0.16 -0.00 -0.04 2.99 2.43 2oheA1 LYS 79 HE3 -0.15 0.11 0.04 -0.04 2.99 2.95 2oheA1 ASN 80 H 0.02 0.83 0.20 -0.55 8.53 9.04 2oheA1 ASN 80 HA 0.11 0.01 0.40 -0.75 4.76 4.53 2oheA1 ASN 80 HB2 0.03 0.05 0.13 -0.04 2.88 3.05 2oheA1 ASN 80 HB3 0.04 -0.05 0.01 -0.04 2.79 2.75 2oheA1 ASN 80 HD21 0.04 -0.07 -0.06 -0.04 7.03 6.91 2oheA1 ASN 80 HD22 0.03 -0.03 -0.10 -0.04 7.74 7.60 2oheA1 LYS 81 H 0.02 0.56 -0.32 -0.55 8.42 8.12 2oheA1 LYS 81 HA 0.01 0.00 0.49 -0.75 4.32 4.06 2oheA1 LYS 81 HB2 0.17 0.07 0.07 -0.04 1.87 2.14 2oheA1 LYS 81 HB3 0.11 -0.07 0.03 -0.04 1.79 1.81 2oheA1 LYS 81 HG2 0.01 0.05 -0.03 -0.04 1.46 1.46 2oheA1 LYS 81 HG3 0.05 -0.15 -0.03 -0.04 1.46 1.29 2oheA1 LYS 81 HD2 0.03 -0.01 0.07 -0.04 1.69 1.73 2oheA1 LYS 81 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2oheA1 LYS 81 HE2 0.02 0.12 0.05 -0.04 2.99 3.14 2oheA1 LYS 81 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 2oheA1 GLY 82 H 0.02 0.42 -0.35 -0.55 8.43 7.97 2oheA1 GLY 82 HA2 -0.04 0.03 0.31 -0.51 4.01 3.80 2oheA1 GLY 82 HA3 -0.13 0.09 0.93 -0.51 4.01 4.39 2oheA1 TYR 83 H 0.13 0.18 0.07 -0.55 8.29 8.13 2oheA1 TYR 83 HA 0.02 0.11 0.40 -0.75 4.56 4.34 2oheA1 TYR 83 HB2 -0.02 -0.01 -0.14 -0.04 3.06 2.84 2oheA1 TYR 83 HB3 0.13 -0.08 -0.00 -0.04 2.98 2.98 2oheA1 TYR 83 HD2 0.08 0.15 -0.19 -0.04 7.15 7.14 2oheA1 TYR 83 HE2 0.08 -0.04 -0.11 -0.04 6.85 6.74 2oheA1 ARG 84 H 0.17 0.39 0.25 -0.55 8.46 8.72 2oheA1 ARG 84 HA 0.02 0.19 0.76 -0.75 4.34 4.56 2oheA1 ARG 84 HB2 0.06 -0.05 0.14 -0.04 1.90 2.00 2oheA1 ARG 84 HB3 0.04 -0.04 0.05 -0.04 1.80 1.81 2oheA1 ARG 84 HG2 0.02 -0.03 0.04 -0.04 1.67 1.66 2oheA1 ARG 84 HG3 0.02 0.07 0.09 -0.04 1.67 1.82 2oheA1 ARG 84 HD2 0.01 0.16 -0.15 -0.04 3.22 3.19 2oheA1 ARG 84 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 2oheA1 VAL 85 H -0.04 0.21 0.11 -0.55 8.24 7.96 2oheA1 VAL 85 HA 0.09 0.35 1.10 -0.75 4.13 4.91 2oheA1 VAL 85 HB -0.21 -0.05 -0.02 -0.04 2.12 1.80 2oheA1 VAL 85 HG13 0.02 -0.03 -0.06 -0.04 0.97 0.86 2oheA1 VAL 85 HG23 -0.22 0.06 -0.27 -0.04 0.95 0.48 2oheA1 LYS 86 H 0.09 0.44 0.24 -0.55 8.42 8.63 2oheA1 LYS 86 HA 0.02 -0.05 0.56 -0.75 4.32 4.10 2oheA1 LYS 86 HB2 0.04 0.21 -0.16 -0.04 1.87 1.92 2oheA1 LYS 86 HB3 0.07 -0.02 -0.01 -0.04 1.79 1.78 2oheA1 LYS 86 HG2 0.02 -0.02 -0.21 -0.04 1.46 1.21 2oheA1 LYS 86 HG3 0.01 -0.05 0.09 -0.04 1.46 1.47 2oheA1 LYS 86 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.56 2oheA1 LYS 86 HD3 0.01 0.05 -0.02 -0.04 1.68 1.67 2oheA1 LYS 86 HE2 -0.03 0.03 -0.10 -0.04 2.99 2.86 2oheA1 LYS 86 HE3 -0.09 -0.05 -0.09 -0.04 2.99 2.72 2oheA1 GLU 87 H -0.18 0.11 0.22 -0.55 8.60 8.21 2oheA1 GLU 87 HA -0.02 0.33 1.21 -0.75 4.29 5.05 2oheA1 GLU 87 HB2 -0.31 -0.04 0.00 -0.04 2.09 1.70 2oheA1 GLU 87 HB3 -0.21 0.04 0.08 -0.04 1.99 1.87 2oheA1 GLU 87 HG2 -1.46 0.00 -0.00 -0.04 2.34 0.84 2oheA1 GLU 87 HG3 -0.38 0.01 -0.05 -0.04 2.34 1.88 2oheA1 ASP 88 H 0.05 0.66 0.43 -0.55 8.40 9.00 2oheA1 ASP 88 HA 0.03 -0.01 0.45 -0.75 4.63 4.34 2oheA1 ASP 88 HB2 0.03 0.30 0.04 -0.04 2.71 3.04 2oheA1 ASP 88 HB3 0.07 0.04 -0.14 -0.04 2.70 2.63 2oheA1 SER 89 H 0.04 0.18 0.18 -0.55 8.46 8.32 2oheA1 SER 89 HA 0.04 0.04 0.36 -0.75 4.49 4.17 2oheA1 SER 89 HB2 0.07 -0.02 -0.05 -0.04 3.95 3.91 2oheA1 SER 89 HB3 0.16 0.29 -0.05 -0.04 3.93 4.29 2oheA1 GLY 90 H 0.03 -0.09 -0.50 -0.55 8.43 7.32 2oheA1 GLY 90 HA2 0.01 -0.04 0.25 -0.51 4.01 3.71 2oheA1 GLY 90 HA3 0.00 0.13 0.55 -0.51 4.01 4.18 2oheA1 LEU 91 H -0.02 0.28 -0.02 -0.55 8.37 8.07 2oheA1 LEU 91 HA -0.15 0.18 0.87 -0.75 4.35 4.50 2oheA1 LEU 91 HB2 -0.21 0.08 -0.02 -0.04 1.64 1.45 2oheA1 LEU 91 HB3 -0.62 -0.03 -0.01 -0.04 1.64 0.94 2oheA1 LEU 91 HG -0.09 0.09 -0.37 -0.04 1.64 1.23 2oheA1 LEU 91 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.70 2oheA1 LEU 91 HD23 -0.19 -0.02 -0.01 -0.04 0.89 0.63 2oheA1 ILE 92 H -0.22 0.57 0.33 -0.55 8.25 8.39 2oheA1 ILE 92 HA -0.10 0.13 1.08 -0.75 4.18 4.54 2oheA1 ILE 92 HB -0.13 -0.04 0.16 -0.04 1.89 1.84 2oheA1 ILE 92 HG12 -0.12 -0.01 -0.08 -0.04 1.49 1.25 2oheA1 ILE 92 HG13 -0.10 -0.06 -0.17 -0.04 1.21 0.84 2oheA1 ILE 92 HG23 -0.07 0.01 -0.21 -0.04 0.93 0.61 2oheA1 ILE 92 HD13 -0.11 -0.02 -0.03 -0.04 0.88 0.68 2oheA1 TYR 93 H 0.14 0.80 0.38 -0.55 8.29 9.06 2oheA1 TYR 93 HA 0.00 0.39 1.01 -0.75 4.56 5.20 2oheA1 TYR 93 HB2 -0.03 0.09 0.16 -0.04 3.06 3.24 2oheA1 TYR 93 HB3 -0.07 -0.04 -0.00 -0.04 2.98 2.83 2oheA1 TYR 93 HD2 -0.07 0.05 -0.12 -0.04 7.15 6.97 2oheA1 TYR 93 HE2 -0.05 0.08 -0.08 -0.04 6.85 6.75 2oheA1 PHE 94 H -0.31 0.28 0.40 -0.55 8.34 8.16 2oheA1 PHE 94 HA 0.02 0.47 0.86 -0.75 4.62 5.21 2oheA1 PHE 94 HB2 -0.17 0.04 -0.09 -0.04 3.15 2.89 2oheA1 PHE 94 HB3 -0.16 -0.02 -0.26 -0.04 3.06 2.58 2oheA1 PHE 94 HD2 -0.48 0.03 -0.21 -0.04 7.28 6.57 2oheA1 PHE 94 HE2 -0.12 -0.04 -0.27 -0.04 7.38 6.92 2oheA1 PHE 94 HZ 0.23 -0.01 -0.17 -0.04 7.32 7.34 2oheA1 ARG 95 H 0.18 0.47 0.28 -0.55 8.46 8.84 2oheA1 ARG 95 HA 0.02 0.19 0.75 -0.75 4.34 4.55 2oheA1 ARG 95 HB2 0.01 -0.17 -0.12 -0.04 1.90 1.58 2oheA1 ARG 95 HB3 -0.02 0.05 -0.26 -0.04 1.80 1.53 2oheA1 ARG 95 HG2 0.05 0.11 0.03 -0.04 1.67 1.82 2oheA1 ARG 95 HG3 0.05 -0.05 -0.33 -0.04 1.67 1.30 2oheA1 ARG 95 HD2 0.00 -0.05 -0.47 -0.04 3.22 2.66 2oheA1 ARG 95 HD3 -0.01 0.00 -0.17 -0.04 3.22 3.00 2oheA1 LYS 96 H 0.08 0.13 0.10 -0.55 8.42 8.18 2oheA1 LYS 96 HA -0.04 0.18 0.49 -0.75 4.32 4.19 2oheA1 LYS 96 HB2 0.05 0.02 0.08 -0.04 1.87 1.97 2oheA1 LYS 96 HB3 0.01 -0.11 0.08 -0.04 1.79 1.73 2oheA1 LYS 96 HG2 -0.06 0.06 0.01 -0.04 1.46 1.43 2oheA1 LYS 96 HG3 -0.11 0.05 0.03 -0.04 1.46 1.40 2oheA1 LYS 96 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 2oheA1 LYS 96 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 2oheA1 LYS 96 HE2 -0.00 -0.09 -0.03 -0.04 2.99 2.82 2oheA1 LYS 96 HE3 -0.02 0.03 -0.09 -0.04 2.99 2.87 2oheA1 GLY 97 H 0.02 -0.10 -0.18 -0.55 8.43 7.63 2oheA1 GLY 97 HA2 0.00 0.20 0.40 -0.51 4.01 4.09 2oheA1 GLY 97 HA3 -0.01 0.06 0.35 -0.51 4.01 3.90 2oheA1 THR 98 H -0.00 -0.03 0.15 -0.55 8.28 7.85 2oheA1 THR 98 HA -0.01 0.27 0.85 -0.75 4.39 4.75 2oheA1 THR 98 HB -0.01 0.00 0.12 -0.04 4.32 4.39 2oheA1 THR 98 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 2oheA1 GLU 99 H -0.00 -0.21 0.12 -0.55 8.60 7.96 2oheA1 GLU 99 HA -0.01 0.13 0.52 -0.75 4.29 4.17 2oheA1 GLU 99 HB2 -0.01 0.19 0.04 -0.04 2.09 2.27 2oheA1 GLU 99 HB3 -0.01 0.02 0.17 -0.04 1.99 2.13 2oheA1 GLU 99 HG2 0.01 0.09 0.06 -0.04 2.34 2.46 2oheA1 GLU 99 HG3 -0.00 0.01 0.06 -0.04 2.34 2.36 2oheA1 LYS 100 H -0.03 0.05 0.16 -0.55 8.42 8.05 2oheA1 LYS 100 HA -0.04 0.08 0.43 -0.75 4.32 4.03 2oheA1 LYS 100 HB2 -0.04 -0.01 0.14 -0.04 1.87 1.92 2oheA1 LYS 100 HB3 -0.05 0.07 0.09 -0.04 1.79 1.87 2oheA1 LYS 100 HG2 -0.03 0.02 0.07 -0.04 1.46 1.48 2oheA1 LYS 100 HG3 -0.03 -0.09 0.14 -0.04 1.46 1.44 2oheA1 LYS 100 HD2 -0.03 -0.00 0.06 -0.04 1.69 1.68 2oheA1 LYS 100 HD3 -0.03 0.03 0.04 -0.04 1.68 1.68 2oheA1 LYS 100 HE2 -0.02 0.00 0.03 -0.04 2.99 2.96 2oheA1 LYS 100 HE3 -0.02 -0.03 0.04 -0.04 2.99 2.94 2oheA1 PRO 101 HA -0.13 0.13 0.29 -0.51 4.44 4.22 2oheA1 PRO 101 HB2 0.03 -0.02 -0.08 -0.04 2.28 2.18 2oheA1 PRO 101 HB3 -0.01 -0.03 -0.05 -0.04 2.02 1.89 2oheA1 PRO 101 HG2 -0.12 0.01 -0.01 -0.04 2.03 1.86 2oheA1 PRO 101 HG3 -0.06 0.10 -0.03 -0.04 2.03 1.99 2oheA1 PRO 101 HD2 -0.07 0.06 0.12 -0.04 3.68 3.75 2oheA1 PRO 101 HD3 -0.06 0.13 0.20 -0.04 3.65 3.87 2oheA1 LEU 102 H -0.47 0.16 0.34 -0.55 8.37 7.85 2oheA1 LEU 102 HA -0.24 0.12 0.80 -0.75 4.35 4.29 2oheA1 LEU 102 HB2 -1.91 0.05 0.13 -0.04 1.64 -0.13 2oheA1 LEU 102 HB3 -0.39 -0.03 -0.00 -0.04 1.64 1.18 2oheA1 LEU 102 HG -0.26 0.13 -0.38 -0.04 1.64 1.08 2oheA1 LEU 102 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 2oheA1 LEU 102 HD23 -0.14 0.00 0.07 -0.04 0.89 0.78 2oheA1 SER 103 H -0.14 0.14 0.20 -0.55 8.46 8.11 2oheA1 SER 103 HA -0.33 0.25 0.89 -0.75 4.49 4.54 2oheA1 SER 103 HB2 -0.26 0.02 -0.03 -0.04 3.95 3.64 2oheA1 SER 103 HB3 -0.33 0.05 0.02 -0.04 3.93 3.63 2oheA1 LEU 104 H -0.10 0.62 0.41 -0.55 8.37 8.75 2oheA1 LEU 104 HA 0.10 0.13 0.74 -0.75 4.35 4.57 2oheA1 LEU 104 HB2 0.12 0.10 -0.02 -0.04 1.64 1.79 2oheA1 LEU 104 HB3 -0.08 -0.07 0.19 -0.04 1.64 1.64 2oheA1 LEU 104 HG -0.38 0.04 -0.12 -0.04 1.64 1.15 2oheA1 LEU 104 HD13 -0.19 -0.04 -0.23 -0.04 0.93 0.43 2oheA1 LEU 104 HD23 0.06 -0.01 -0.20 -0.04 0.89 0.71 2oheA1 ARG 105 H -0.03 0.36 0.13 -0.55 8.46 8.37 2oheA1 ARG 105 HA -0.09 0.18 1.06 -0.75 4.34 4.74 2oheA1 ARG 105 HB2 -0.31 0.13 0.07 -0.04 1.90 1.75 2oheA1 ARG 105 HB3 -0.15 -0.09 0.21 -0.04 1.80 1.72 2oheA1 ARG 105 HG2 -0.13 0.06 0.05 -0.04 1.67 1.61 2oheA1 ARG 105 HG3 -0.14 -0.02 -0.01 -0.04 1.67 1.45 2oheA1 ARG 105 HD2 -0.07 0.06 -0.29 -0.04 3.22 2.88 2oheA1 ARG 105 HD3 -0.06 0.10 0.06 -0.04 3.22 3.27 2oheA1 VAL 106 H -0.01 0.17 0.04 -0.55 8.24 7.88 2oheA1 VAL 106 HA 0.18 0.05 0.44 -0.75 4.13 4.05 2oheA1 VAL 106 HB 0.03 0.00 0.08 -0.04 2.12 2.20 2oheA1 VAL 106 HG13 0.10 -0.03 -0.24 -0.04 0.97 0.76 2oheA1 VAL 106 HG23 0.11 -0.01 -0.12 -0.04 0.95 0.88 2oheA1 MET 107 H -0.08 0.65 0.41 -0.55 8.47 8.90 2oheA1 MET 107 HA -0.21 0.16 0.87 -0.75 4.52 4.60 2oheA1 MET 107 HB2 -0.67 0.16 0.07 -0.04 2.15 1.66 2oheA1 MET 107 HB3 -0.91 -0.08 -0.08 -0.04 2.03 0.92 2oheA1 MET 107 HG2 -2.19 -0.04 -0.08 -0.04 2.63 0.29 2oheA1 MET 107 HG3 -0.55 -0.16 0.06 -0.04 2.56 1.86 2oheA1 MET 107 HE3 -0.13 0.01 0.01 -0.04 2.10 1.95 2oheA1 ARG 108 H -0.16 0.24 0.13 -0.55 8.46 8.12 2oheA1 ARG 108 HA 0.04 0.15 0.78 -0.75 4.34 4.55 2oheA1 ARG 108 HB2 0.04 0.02 0.07 -0.04 1.90 1.98 2oheA1 ARG 108 HB3 0.09 -0.04 0.04 -0.04 1.80 1.84 2oheA1 ARG 108 HG2 0.06 0.01 0.05 -0.04 1.67 1.75 2oheA1 ARG 108 HG3 0.02 0.23 -0.53 -0.04 1.67 1.35 2oheA1 ARG 108 HD2 0.03 0.03 -0.11 -0.04 3.22 3.12 2oheA1 ARG 108 HD3 0.04 0.01 -0.03 -0.04 3.22 3.19 2oheA1 GLU 109 H 0.18 0.26 0.10 -0.55 8.60 8.59 2oheA1 GLU 109 HA 0.38 -0.03 0.33 -0.75 4.29 4.22 2oheA1 GLU 109 HB2 0.39 0.04 0.06 -0.04 2.09 2.54 2oheA1 GLU 109 HB3 0.34 0.00 0.05 -0.04 1.99 2.34 2oheA1 GLU 109 HG2 0.19 0.02 0.10 -0.04 2.34 2.61 2oheA1 GLU 109 HG3 0.19 0.07 0.04 -0.04 2.34 2.60 2oheA1 TYR 110 H 0.38 0.06 -0.44 -0.55 8.29 7.74 2oheA1 TYR 110 HA 0.23 0.15 0.90 -0.75 4.56 5.09 2oheA1 TYR 110 HB2 0.07 -0.01 0.05 -0.04 3.06 3.12 2oheA1 TYR 110 HB3 0.08 0.04 0.15 -0.04 2.98 3.21 2oheA1 TYR 110 HD2 0.08 -0.08 -0.08 -0.04 7.15 7.03 2oheA1 TYR 110 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.72 2oheA1 ASP 111 H 0.15 0.79 0.09 -0.55 8.40 8.88 2oheA1 ASP 111 HA 0.08 0.07 0.57 -0.75 4.63 4.60 2oheA1 ASP 111 HB2 0.01 -0.08 0.11 -0.04 2.71 2.70 2oheA1 ASP 111 HB3 0.01 0.09 0.05 -0.04 2.70 2.81 2oheA1 ARG 112 H 0.04 0.12 0.21 -0.55 8.46 8.28 2oheA1 ARG 112 HA 0.00 0.22 0.70 -0.75 4.34 4.50 2oheA1 ARG 112 HB2 0.02 -0.04 0.21 -0.04 1.90 2.05 2oheA1 ARG 112 HB3 0.01 0.02 0.05 -0.04 1.80 1.84 2oheA1 ARG 112 HG2 0.03 0.04 0.06 -0.04 1.67 1.75 2oheA1 ARG 112 HG3 0.03 -0.01 0.10 -0.04 1.67 1.74 2oheA1 ARG 112 HD2 0.01 -0.01 0.03 -0.04 3.22 3.20 2oheA1 ARG 112 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 2oheA1 ILE 113 H -0.02 0.61 0.26 -0.55 8.25 8.55 2oheA1 ILE 113 HA 0.06 0.17 0.85 -0.75 4.18 4.50 2oheA1 ILE 113 HB 0.28 -0.02 -0.14 -0.04 1.89 1.97 2oheA1 ILE 113 HG12 -0.08 -0.01 -0.17 -0.04 1.49 1.18 2oheA1 ILE 113 HG13 -0.09 -0.01 -0.40 -0.04 1.21 0.67 2oheA1 ILE 113 HG23 -0.18 -0.01 -0.44 -0.04 0.93 0.26 2oheA1 ILE 113 HD13 0.11 -0.04 -0.00 -0.04 0.88 0.91 2oheA1 GLN 114 H 0.02 0.23 0.13 -0.55 8.47 8.30 2oheA1 GLN 114 HA 0.00 0.26 0.89 -0.75 4.36 4.76 2oheA1 GLN 114 HB2 0.02 0.12 -0.18 -0.04 2.15 2.07 2oheA1 GLN 114 HB3 0.03 -0.07 0.03 -0.04 2.02 1.97 2oheA1 GLN 114 HG2 0.08 -0.35 -0.04 -0.04 2.40 2.04 2oheA1 GLN 114 HG3 0.05 0.18 0.10 -0.04 2.39 2.68 2oheA1 GLN 114 HE21 0.06 0.05 0.00 -0.04 6.97 7.04 2oheA1 GLN 114 HE22 0.08 -0.01 0.03 -0.04 7.69 7.75 2oheA1 PHE 115 H 0.13 0.29 0.09 -0.55 8.34 8.30 2oheA1 PHE 115 HA -0.10 0.10 0.29 -0.75 4.62 4.16 2oheA1 PHE 115 HB2 -0.06 0.09 0.05 -0.04 3.15 3.18 2oheA1 PHE 115 HB3 -0.03 -0.05 0.04 -0.04 3.06 2.98 2oheA1 PHE 115 HD2 -0.07 -0.04 -0.23 -0.04 7.28 6.90 2oheA1 PHE 115 HE2 -0.09 0.19 -0.11 -0.04 7.38 7.32 2oheA1 PHE 115 HZ -0.14 0.02 -0.36 -0.04 7.32 6.79 2oheA1 SER 116 H 0.16 0.11 -0.15 -0.55 8.46 8.03 2oheA1 SER 116 HA -0.10 0.07 0.26 -0.75 4.49 3.97 2oheA1 SER 116 HB2 0.22 0.06 0.03 -0.04 3.95 4.22 2oheA1 SER 116 HB3 0.17 -0.01 0.07 -0.04 3.93 4.12 2oheA1 ASP 117 H -0.01 0.08 -0.46 -0.55 8.40 7.47 2oheA1 ASP 117 HA -0.01 0.07 0.30 -0.75 4.63 4.23 2oheA1 ASP 117 HB2 0.03 0.09 0.08 -0.04 2.71 2.87 2oheA1 ASP 117 HB3 0.06 0.03 0.01 -0.04 2.70 2.76 2oheA1 LEU 118 H -0.16 0.33 -0.17 -0.55 8.37 7.82 2oheA1 LEU 118 HA 0.01 0.06 0.36 -0.75 4.35 4.02 2oheA1 LEU 118 HB2 -0.47 0.08 0.02 -0.04 1.64 1.23 2oheA1 LEU 118 HB3 -0.18 -0.02 -0.00 -0.04 1.64 1.40 2oheA1 LEU 118 HG -0.12 0.14 -0.05 -0.04 1.64 1.56 2oheA1 LEU 118 HD13 -0.21 -0.02 -0.14 -0.04 0.93 0.51 2oheA1 LEU 118 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.68 2oheA1 VAL 119 H -0.36 0.31 -0.49 -0.55 8.24 7.15 2oheA1 VAL 119 HA -0.28 0.18 0.88 -0.75 4.13 4.15 2oheA1 VAL 119 HB -0.82 0.01 0.02 -0.04 2.12 1.30 2oheA1 VAL 119 HG13 -0.40 -0.01 -0.11 -0.04 0.97 0.42 2oheA1 VAL 119 HG23 -0.88 -0.01 -0.20 -0.04 0.95 -0.17 2oheA1 GLU 120 H -0.15 0.49 0.07 -0.55 8.60 8.46 2oheA1 GLU 120 HA -0.02 0.12 0.64 -0.75 4.29 4.28 2oheA1 GLU 120 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 2oheA1 GLU 120 HB3 0.03 -0.03 0.14 -0.04 1.99 2.08 2oheA1 GLU 120 HG2 0.13 -0.02 -0.05 -0.04 2.34 2.36 2oheA1 GLU 120 HG3 -0.06 0.22 0.11 -0.04 2.34 2.57 2oheA1 ASN 121 H -0.07 0.04 -1.01 -0.55 8.53 6.94 2oheA1 ASN 121 HA -0.03 0.06 0.35 -0.75 4.76 4.39 2oheA1 ASN 121 HB2 -0.05 0.03 -0.02 -0.04 2.88 2.81 2oheA1 ASN 121 HB3 -0.05 0.06 0.03 -0.04 2.79 2.78 2oheA1 ASN 121 HD21 0.19 -0.24 0.07 -0.04 7.03 7.00 2oheA1 ASN 121 HD22 -0.01 0.31 0.09 -0.04 7.74 8.10 2oheA1 PRO 122 HA -0.03 0.11 0.59 -0.51 4.44 4.60 2oheA1 PRO 122 HB2 -0.02 -0.04 0.05 -0.04 2.28 2.23 2oheA1 PRO 122 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2oheA1 PRO 122 HG2 -0.07 -0.03 0.05 -0.04 2.03 1.94 2oheA1 PRO 122 HG3 -0.02 -0.01 0.07 -0.04 2.03 2.02 2oheA1 PRO 122 HD2 -0.03 0.03 0.20 -0.04 3.68 3.84 2oheA1 PRO 122 HD3 -0.02 0.35 0.19 -0.04 3.65 4.13 2oheA1 VAL 123 H -0.13 0.11 -0.09 -0.55 8.24 7.57 2oheA1 VAL 123 HA -0.15 0.11 0.86 -0.75 4.13 4.20 2oheA1 VAL 123 HB -0.25 0.07 -0.10 -0.04 2.12 1.80 2oheA1 VAL 123 HG13 -0.17 -0.01 -0.14 -0.04 0.97 0.61 2oheA1 VAL 123 HG23 -0.57 -0.02 -0.19 -0.04 0.95 0.13 2oheA1 ASP 124 H -0.19 0.17 0.30 -0.55 8.40 8.13 2oheA1 ASP 124 HA -0.26 0.18 0.65 -0.75 4.63 4.46 2oheA1 ASP 124 HB2 -0.51 0.01 0.08 -0.04 2.71 2.25 2oheA1 ASP 124 HB3 -0.54 0.00 0.12 -0.04 2.70 2.23 2oheA1 TYR 125 H -0.12 0.38 0.21 -0.55 8.29 8.21 2oheA1 TYR 125 HA 0.07 0.32 0.96 -0.75 4.56 5.15 2oheA1 TYR 125 HB2 0.07 -0.08 0.01 -0.04 3.06 3.02 2oheA1 TYR 125 HB3 0.10 -0.01 0.07 -0.04 2.98 3.11 2oheA1 TYR 125 HD2 0.22 0.11 -0.02 -0.04 7.15 7.42 2oheA1 TYR 125 HE2 0.15 -0.03 -0.08 -0.04 6.85 6.85 2oheA1 TYR 126 H 0.47 0.48 0.27 -0.55 8.29 8.97 2oheA1 TYR 126 HA 0.03 0.16 0.95 -0.75 4.56 4.94 2oheA1 TYR 126 HB2 0.34 -0.07 0.06 -0.04 3.06 3.36 2oheA1 TYR 126 HB3 -0.21 0.03 -0.03 -0.04 2.98 2.73 2oheA1 TYR 126 HD2 -0.07 0.02 -0.15 -0.04 7.15 6.91 2oheA1 TYR 126 HE2 0.01 0.02 -0.11 -0.04 6.85 6.74 2oheA1 PHE 127 H 0.18 0.50 0.03 -0.55 8.34 8.50 2oheA1 PHE 127 HA 0.10 0.34 1.02 -0.75 4.62 5.33 2oheA1 PHE 127 HB2 -0.05 0.00 -0.14 -0.04 3.15 2.93 2oheA1 PHE 127 HB3 -0.04 -0.11 -0.16 -0.04 3.06 2.71 2oheA1 PHE 127 HD2 -0.06 -0.01 -0.19 -0.04 7.28 6.98 2oheA1 PHE 127 HE2 -0.07 0.05 -0.12 -0.04 7.38 7.20 2oheA1 PHE 127 HZ -0.06 0.05 -0.18 -0.04 7.32 7.09 2oheA1 THR 128 H -1.32 0.30 0.25 -0.55 8.28 6.95 2oheA1 THR 128 HA -0.24 0.05 0.67 -0.75 4.39 4.12 2oheA1 THR 128 HB 0.19 0.14 -0.11 -0.04 4.32 4.50 2oheA1 THR 128 HG23 0.08 -0.02 -0.27 -0.04 1.22 0.96 2oheA1 VAL 129 H -0.08 0.20 0.16 -0.55 8.24 7.98 2oheA1 VAL 129 HA -0.09 0.37 0.88 -0.75 4.13 4.54 2oheA1 VAL 129 HB 0.17 0.04 -0.12 -0.04 2.12 2.17 2oheA1 VAL 129 HG13 0.20 -0.03 0.07 -0.04 0.97 1.16 2oheA1 VAL 129 HG23 0.31 0.01 -0.29 -0.04 0.95 0.94 2oheA1 ASP 130 H 0.04 0.72 0.16 -0.55 8.40 8.78 2oheA1 ASP 130 HA 0.07 0.14 0.62 -0.75 4.63 4.71 2oheA1 ASP 130 HB2 0.05 -0.10 0.19 -0.04 2.71 2.81 2oheA1 ASP 130 HB3 0.05 0.12 0.05 -0.04 2.70 2.88 2oheA1 GLU 131 H 0.05 0.17 0.16 -0.55 8.60 8.43 2oheA1 GLU 131 HA 0.02 0.12 0.41 -0.75 4.29 4.09 2oheA1 GLU 131 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 2oheA1 GLU 131 HB3 0.00 0.06 0.12 -0.04 1.99 2.13 2oheA1 GLU 131 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 2oheA1 GLU 131 HG3 0.03 -0.08 0.12 -0.04 2.34 2.38 2oheA1 GLU 132 H 0.05 -0.01 -0.44 -0.55 8.60 7.66 2oheA1 GLU 132 HA 0.03 0.27 0.86 -0.75 4.29 4.71 2oheA1 GLU 132 HB2 0.04 -0.05 0.04 -0.04 2.09 2.08 2oheA1 GLU 132 HB3 0.04 0.08 0.16 -0.04 1.99 2.22 2oheA1 GLU 132 HG2 0.02 0.09 -0.08 -0.04 2.34 2.33 2oheA1 GLU 132 HG3 0.02 -0.13 -0.19 -0.04 2.34 2.00 2oheA1 GLY 133 H 0.13 0.39 -0.36 -0.55 8.43 8.05 2oheA1 GLY 133 HA2 0.35 0.03 0.21 -0.51 4.01 4.08 2oheA1 GLY 133 HA3 0.23 0.09 0.33 -0.51 4.01 4.16 2oheA1 ASP 134 H 0.08 -0.17 -0.51 -0.55 8.40 7.25 2oheA1 ASP 134 HA 0.05 0.25 0.65 -0.75 4.63 4.82 2oheA1 ASP 134 HB2 0.04 0.03 -0.02 -0.04 2.71 2.72 2oheA1 ASP 134 HB3 0.03 -0.18 0.04 -0.04 2.70 2.55 2oheA1 PRO 135 HA -0.22 0.28 0.89 -0.51 4.44 4.88 2oheA1 PRO 135 HB2 0.26 -0.00 -0.02 -0.04 2.28 2.47 2oheA1 PRO 135 HB3 0.30 -0.01 0.01 -0.04 2.02 2.28 2oheA1 PRO 135 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 2oheA1 PRO 135 HG3 0.08 0.05 0.07 -0.04 2.03 2.20 2oheA1 PRO 135 HD2 0.03 0.07 0.27 -0.04 3.68 4.00 2oheA1 PRO 135 HD3 0.07 0.32 0.32 -0.04 3.65 4.32 2oheA1 THR 136 H -0.55 0.45 0.37 -0.55 8.28 8.00 2oheA1 THR 136 HA -0.17 0.17 0.83 -0.75 4.39 4.46 2oheA1 THR 136 HB -0.01 -0.11 0.05 -0.04 4.32 4.21 2oheA1 THR 136 HG23 -0.52 0.01 -0.12 -0.04 1.22 0.55 2oheA1 VAL 137 H -0.19 0.27 0.25 -0.55 8.24 8.02 2oheA1 VAL 137 HA 0.09 0.25 1.08 -0.75 4.13 4.80 2oheA1 VAL 137 HB -0.14 0.21 0.21 -0.04 2.12 2.36 2oheA1 VAL 137 HG13 -0.15 -0.00 -0.02 -0.04 0.97 0.76 2oheA1 VAL 137 HG23 0.04 0.00 -0.05 -0.04 0.95 0.91 2oheA1 TYR 138 H 0.41 0.43 0.43 -0.55 8.29 9.01 2oheA1 TYR 138 HA 0.17 0.37 1.03 -0.75 4.56 5.37 2oheA1 TYR 138 HB2 0.44 -0.08 -0.02 -0.04 3.06 3.36 2oheA1 TYR 138 HB3 0.25 -0.04 0.01 -0.04 2.98 3.16 2oheA1 TYR 138 HD2 0.18 0.11 -0.24 -0.04 7.15 7.15 2oheA1 TYR 138 HE2 0.10 0.01 -0.19 -0.04 6.85 6.72 2oheA1 SER 139 H 0.35 0.30 0.31 -0.55 8.46 8.88 2oheA1 SER 139 HA 0.36 0.18 0.84 -0.75 4.49 5.11 2oheA1 SER 139 HB2 0.19 0.06 0.03 -0.04 3.95 4.20 2oheA1 SER 139 HB3 0.40 0.02 -0.13 -0.04 3.93 4.19 2oheA1 SER 140 H 0.22 0.29 0.14 -0.55 8.46 8.56 2oheA1 SER 140 HA 0.11 0.55 1.22 -0.75 4.49 5.61 2oheA1 SER 140 HB2 0.05 -0.00 -0.07 -0.04 3.95 3.88 2oheA1 SER 140 HB3 0.16 -0.13 -0.14 -0.04 3.93 3.78 2oheA1 GLN 141 H 0.03 0.49 0.28 -0.55 8.47 8.73 2oheA1 GLN 141 HA -0.01 0.20 0.96 -0.75 4.36 4.76 2oheA1 GLN 141 HB2 0.03 0.04 0.08 -0.04 2.15 2.26 2oheA1 GLN 141 HB3 0.03 0.00 -0.15 -0.04 2.02 1.87 2oheA1 GLN 141 HG2 0.04 -0.02 0.02 -0.04 2.40 2.40 2oheA1 GLN 141 HG3 0.03 0.03 -0.26 -0.04 2.39 2.15 2oheA1 GLN 141 HE21 0.06 -0.01 -0.05 -0.04 6.97 6.93 2oheA1 GLN 141 HE22 0.06 -0.02 -0.07 -0.04 7.69 7.63 2oheA1 GLU 142 H -0.04 0.17 0.22 -0.55 8.60 8.39 2oheA1 GLU 142 HA -0.12 0.22 0.73 -0.75 4.29 4.36 2oheA1 GLU 142 HB2 -0.10 -0.01 0.20 -0.04 2.09 2.14 2oheA1 GLU 142 HB3 -0.02 -0.04 0.19 -0.04 1.99 2.09 2oheA1 GLU 142 HG2 -0.63 0.03 -0.12 -0.04 2.34 1.58 2oheA1 GLU 142 HG3 -0.24 0.06 0.16 -0.04 2.34 2.27 2oheA1 ILE 143 H -0.16 0.54 0.28 -0.55 8.25 8.36 2oheA1 ILE 143 HA -0.01 0.18 0.83 -0.75 4.18 4.43 2oheA1 ILE 143 HB -0.06 0.05 -0.03 -0.04 1.89 1.80 2oheA1 ILE 143 HG12 -0.01 -0.04 -0.16 -0.04 1.49 1.24 2oheA1 ILE 143 HG13 0.06 0.04 0.00 -0.04 1.21 1.27 2oheA1 ILE 143 HG23 -0.11 -0.02 -0.33 -0.04 0.93 0.42 2oheA1 ILE 143 HD13 -0.19 -0.00 -0.12 -0.04 0.88 0.53 2oheA1 PHE 144 H 0.21 0.16 -0.02 -0.55 8.34 8.13 2oheA1 PHE 144 HA 0.18 0.18 0.78 -0.75 4.62 5.01 2oheA1 PHE 144 HB2 0.06 -0.03 0.14 -0.04 3.15 3.28 2oheA1 PHE 144 HB3 0.08 0.06 0.05 -0.04 3.06 3.21 2oheA1 PHE 144 HD2 0.07 -0.01 -0.07 -0.04 7.28 7.23 2oheA1 PHE 144 HE2 0.05 0.02 -0.08 -0.04 7.38 7.32 2oheA1 PHE 144 HZ 0.04 -0.02 -0.07 -0.04 7.32 7.23 2oheA1 PRO 145 HA 0.17 -0.06 0.32 -0.51 4.44 4.36 2oheA1 PRO 145 HB2 -0.09 0.05 -0.12 -0.04 2.28 2.08 2oheA1 PRO 145 HB3 -0.14 -0.03 -0.04 -0.04 2.02 1.76 2oheA1 PRO 145 HG2 -0.13 0.10 0.00 -0.04 2.03 1.96 2oheA1 PRO 145 HG3 -0.93 -0.00 -0.08 -0.04 2.03 0.98 2oheA1 PRO 145 HD2 0.16 0.19 0.04 -0.04 3.68 4.03 2oheA1 PRO 145 HD3 -0.24 0.04 -0.15 -0.04 3.65 3.26 2oheA1 GLY 146 H 0.10 0.06 0.10 -0.55 8.43 8.14 2oheA1 GLY 146 HA2 0.04 0.26 0.96 -0.51 4.01 4.76 2oheA1 GLY 146 HA3 0.05 -0.02 0.37 -0.51 4.01 3.89 2oheA1 GLY 147 H -0.01 0.45 0.02 -0.55 8.43 8.34 2oheA1 GLY 147 HA2 -0.05 0.04 0.57 -0.51 4.01 4.07 2oheA1 GLY 147 HA3 -0.06 -0.15 -0.50 -0.51 4.01 2.78 2oheA1 ARG 148 H -0.04 0.71 0.35 -0.55 8.46 8.92 2oheA1 ARG 148 HA -0.01 0.16 0.78 -0.75 4.34 4.52 2oheA1 ARG 148 HB2 -0.01 -0.17 0.26 -0.04 1.90 1.94 2oheA1 ARG 148 HB3 -0.00 -0.07 0.21 -0.04 1.80 1.89 2oheA1 ARG 148 HG2 -0.01 0.03 -0.09 -0.04 1.67 1.56 2oheA1 ARG 148 HG3 -0.02 0.24 0.10 -0.04 1.67 1.94 2oheA1 ARG 148 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.16 2oheA1 ARG 148 HD3 -0.02 0.00 -0.01 -0.04 3.22 3.15 2oheA1 ASN 149 H -0.03 0.33 -0.24 -0.55 8.53 8.04 2oheA1 ASN 149 HA 0.02 0.07 0.95 -0.75 4.76 5.04 2oheA1 ASN 149 HB2 -0.11 0.30 -0.13 -0.04 2.88 2.90 2oheA1 ASN 149 HB3 -0.04 -0.01 -0.23 -0.04 2.79 2.46 2oheA1 ASN 149 HD21 -0.07 0.02 -0.58 -0.04 7.03 6.35 2oheA1 ASN 149 HD22 -0.11 0.37 -0.11 -0.04 7.74 7.85 2oheA1 LEU 150 H 0.07 0.09 0.11 -0.55 8.37 8.09 2oheA1 LEU 150 HA 0.06 0.06 0.44 -0.75 4.35 4.15 2oheA1 LEU 150 HB2 0.11 -0.05 0.14 -0.04 1.64 1.80 2oheA1 LEU 150 HB3 0.08 0.05 0.01 -0.04 1.64 1.74 2oheA1 LEU 150 HG 0.05 0.04 0.02 -0.04 1.64 1.70 2oheA1 LEU 150 HD13 0.07 -0.02 0.09 -0.04 0.93 1.04 2oheA1 LEU 150 HD23 0.05 0.00 0.01 -0.04 0.89 0.91 2oheA1 VAL 151 H 0.06 0.16 0.24 -0.55 8.24 8.15 2oheA1 VAL 151 HA 0.14 0.10 0.72 -0.75 4.13 4.35 2oheA1 VAL 151 HB 0.07 -0.03 0.05 -0.04 2.12 2.18 2oheA1 VAL 151 HG13 0.13 -0.01 -0.09 -0.04 0.97 0.96 2oheA1 VAL 151 HG23 0.04 0.07 -0.00 -0.04 0.95 1.01 2oheA1 SER 152 H 0.16 0.23 0.16 -0.55 8.46 8.46 2oheA1 SER 152 HA 0.07 0.19 0.73 -0.75 4.49 4.72 2oheA1 SER 152 HB2 0.09 -0.07 -0.05 -0.04 3.95 3.88 2oheA1 SER 152 HB3 0.06 0.06 -0.01 -0.04 3.93 4.00 2oheA1 PRO 153 HA 0.04 0.03 0.50 -0.51 4.44 4.51 2oheA1 PRO 153 HB2 -0.00 0.02 0.00 -0.04 2.28 2.26 2oheA1 PRO 153 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 2oheA1 PRO 153 HG2 0.02 0.02 0.15 -0.04 2.03 2.18 2oheA1 PRO 153 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 2oheA1 PRO 153 HD2 0.04 0.10 0.21 -0.04 3.68 3.99 2oheA1 PRO 153 HD3 0.04 0.15 0.15 -0.04 3.65 3.96 2oheA1 VAL 154 H -0.01 0.19 0.16 -0.55 8.24 8.03 2oheA1 VAL 154 HA -0.01 0.19 1.01 -0.75 4.13 4.57 2oheA1 VAL 154 HB -0.02 -0.05 0.05 -0.04 2.12 2.06 2oheA1 VAL 154 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 2oheA1 VAL 154 HG23 0.10 0.02 0.15 -0.04 0.95 1.17 2oheA1 SER 155 H -0.02 0.23 -0.01 -0.55 8.46 8.12 2oheA1 SER 155 HA -0.04 0.37 1.02 -0.75 4.49 5.08 2oheA1 SER 155 HB2 -0.05 -0.04 -0.04 -0.04 3.95 3.78 2oheA1 SER 155 HB3 -0.03 -0.04 0.17 -0.04 3.93 3.99 2oheA1 ALA 156 H -0.02 0.31 0.09 -0.55 8.40 8.24 2oheA1 ALA 156 HA -0.01 0.21 0.98 -0.75 4.34 4.77 2oheA1 ALA 156 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.34 2oheA1 PRO 157 HA 0.01 0.11 0.63 -0.51 4.44 4.69 2oheA1 PRO 157 HB2 0.02 -0.01 0.01 -0.04 2.28 2.25 2oheA1 PRO 157 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 2oheA1 PRO 157 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 2oheA1 PRO 157 HG3 -0.00 0.09 0.07 -0.04 2.03 2.15 2oheA1 PRO 157 HD2 0.00 -0.02 0.27 -0.04 3.68 3.89 2oheA1 PRO 157 HD3 -0.00 0.14 0.28 -0.04 3.65 4.02 2oheA1 VAL 158 H 0.03 0.19 0.22 -0.55 8.24 8.13 2oheA1 VAL 158 HA 0.06 0.34 1.16 -0.75 4.13 4.95 2oheA1 VAL 158 HB 0.03 -0.03 0.05 -0.04 2.12 2.13 2oheA1 VAL 158 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.84 2oheA1 VAL 158 HG23 0.02 0.05 -0.21 -0.04 0.95 0.76 2oheA1 VAL 159 H 0.13 0.66 0.33 -0.55 8.24 8.81 2oheA1 VAL 159 HA 0.07 0.16 0.95 -0.75 4.13 4.56 2oheA1 VAL 159 HB 0.16 0.00 0.03 -0.04 2.12 2.27 2oheA1 VAL 159 HG13 0.08 -0.02 -0.27 -0.04 0.97 0.73 2oheA1 VAL 159 HG23 0.06 0.00 -0.19 -0.04 0.95 0.79 2oheA1 ARG 160 H 0.07 0.20 0.13 -0.55 8.46 8.31 2oheA1 ARG 160 HA 0.12 0.21 0.91 -0.75 4.34 4.82 2oheA1 ARG 160 HB2 0.04 -0.01 0.07 -0.04 1.90 1.96 2oheA1 ARG 160 HB3 0.04 -0.01 0.08 -0.04 1.80 1.87 2oheA1 ARG 160 HG2 0.00 -0.05 -0.18 -0.04 1.67 1.41 2oheA1 ARG 160 HG3 0.01 -0.00 -0.11 -0.04 1.67 1.53 2oheA1 ARG 160 HD2 0.02 -0.10 -0.25 -0.04 3.22 2.85 2oheA1 ARG 160 HD3 0.03 0.45 -0.22 -0.04 3.22 3.44 2oheA1 MET 161 H 0.28 0.69 0.36 -0.55 8.47 9.25 2oheA1 MET 161 HA 0.04 0.10 0.75 -0.75 4.52 4.66 2oheA1 MET 161 HB2 -0.04 -0.02 0.06 -0.04 2.15 2.11 2oheA1 MET 161 HB3 0.01 0.06 -0.24 -0.04 2.03 1.83 2oheA1 MET 161 HG2 -0.14 0.03 -0.11 -0.04 2.63 2.37 2oheA1 MET 161 HG3 -0.26 0.00 -0.13 -0.04 2.56 2.13 2oheA1 MET 161 HE3 -0.05 0.00 -0.09 -0.04 2.10 1.92 2oheA1 GLY 162 H 0.01 0.19 0.14 -0.55 8.43 8.23 2oheA1 GLY 162 HA2 0.00 0.05 0.35 -0.51 4.01 3.90 2oheA1 GLY 162 HA3 0.02 0.12 0.40 -0.51 4.01 4.04 2oheA1 GLY 163 H 0.03 0.02 -0.53 -0.55 8.43 7.40 2oheA1 GLY 163 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.68 2oheA1 GLY 163 HA3 -0.02 0.17 0.63 -0.51 4.01 4.28 2oheA1 ARG 164 H 0.04 0.43 -0.13 -0.55 8.46 8.26 2oheA1 ARG 164 HA -0.16 0.13 0.79 -0.75 4.34 4.34 2oheA1 ARG 164 HB2 -0.38 0.06 -0.05 -0.04 1.90 1.49 2oheA1 ARG 164 HB3 -0.57 0.03 0.09 -0.04 1.80 1.31 2oheA1 ARG 164 HG2 -0.11 0.02 -0.41 -0.04 1.67 1.12 2oheA1 ARG 164 HG3 -0.21 -0.01 -0.07 -0.04 1.67 1.33 2oheA1 ARG 164 HD2 -0.21 -0.00 0.07 -0.04 3.22 3.04 2oheA1 ARG 164 HD3 -0.13 0.12 0.09 -0.04 3.22 3.26 2oheA1 SER 165 H -0.31 0.19 0.14 -0.55 8.46 7.93 2oheA1 SER 165 HA -0.01 0.20 0.92 -0.75 4.49 4.84 2oheA1 SER 165 HB2 -0.13 -0.05 -0.06 -0.04 3.95 3.67 2oheA1 SER 165 HB3 -0.04 0.06 -0.06 -0.04 3.93 3.84 2oheA1 PHE 166 H 0.23 0.62 0.40 -0.55 8.34 9.04 2oheA1 PHE 166 HA 0.03 0.27 1.13 -0.75 4.62 5.30 2oheA1 PHE 166 HB2 0.15 -0.02 0.06 -0.04 3.15 3.30 2oheA1 PHE 166 HB3 0.22 -0.00 0.15 -0.04 3.06 3.39 2oheA1 PHE 166 HD2 -0.01 0.05 -0.11 -0.04 7.28 7.17 2oheA1 PHE 166 HE2 -0.39 0.22 -0.02 -0.04 7.38 7.15 2oheA1 PHE 166 HZ -0.35 -0.00 -0.08 -0.04 7.32 6.84 2oheA1 GLY 167 H 0.24 0.53 0.39 -0.55 8.43 9.04 2oheA1 GLY 167 HA2 0.10 0.25 0.88 -0.51 4.01 4.73 2oheA1 GLY 167 HA3 0.06 0.02 0.33 -0.51 4.01 3.91 2oheA1 ALA 168 H 0.02 0.15 0.18 -0.55 8.40 8.21 2oheA1 ALA 168 HA -0.06 0.09 0.45 -0.75 4.34 4.07 2oheA1 ALA 168 HB3 -0.03 0.00 0.11 -0.04 1.41 1.45 2oheA1 GLY 169 H -0.06 0.18 0.15 -0.55 8.43 8.16 2oheA1 GLY 169 HA2 0.04 0.17 0.35 -0.51 4.01 4.05 2oheA1 GLY 169 HA3 0.01 0.19 0.34 -0.51 4.01 4.04 2oheA1 ASP 170 H -0.01 0.07 -0.31 -0.55 8.40 7.60 2oheA1 ASP 170 HA 0.02 0.17 0.66 -0.75 4.63 4.73 2oheA1 ASP 170 HB2 0.00 -0.01 -0.06 -0.04 2.71 2.60 2oheA1 ASP 170 HB3 -0.00 0.06 -0.15 -0.04 2.70 2.57 2oheA1 LEU 171 H -0.04 -0.03 0.00 -0.55 8.37 7.76 2oheA1 LEU 171 HA -0.07 -0.02 0.27 -0.75 4.35 3.77 2oheA1 LEU 171 HB2 -0.16 0.20 -0.10 -0.04 1.64 1.55 2oheA1 LEU 171 HB3 -0.16 -0.07 0.06 -0.04 1.64 1.43 2oheA1 LEU 171 HG -0.04 -0.07 0.08 -0.04 1.64 1.57 2oheA1 LEU 171 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.80 2oheA1 LEU 171 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 2oheA1 GLU 172 H -0.21 0.04 0.10 -0.55 8.60 7.99 2oheA1 GLU 172 HA -0.12 0.01 0.39 -0.75 4.29 3.82 2oheA1 GLU 172 HB2 -0.98 -0.04 0.13 -0.04 2.09 1.15 2oheA1 GLU 172 HB3 -1.45 -0.08 0.02 -0.04 1.99 0.45 2oheA1 GLU 172 HG2 -0.10 -0.00 0.09 -0.04 2.34 2.29 2oheA1 GLU 172 HG3 -0.03 0.03 0.06 -0.04 2.34 2.36 2oheA1 TRP 173 H 0.22 0.07 0.14 -0.55 7.97 7.85 2oheA1 TRP 173 HA -0.04 0.14 0.27 -0.75 4.62 4.24 2oheA1 TRP 173 HB2 0.03 0.00 0.02 -0.04 3.23 3.25 2oheA1 TRP 173 HB3 0.02 0.01 0.12 -0.04 3.23 3.34 2oheA1 TRP 173 HD1 0.11 0.02 0.07 -0.04 7.22 7.37 2oheA1 TRP 173 HE1 0.26 0.03 -0.01 -0.04 10.20 10.44 2oheA1 TRP 173 HE3 0.07 0.02 -0.29 -0.04 7.59 7.36 2oheA1 TRP 173 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.42 2oheA1 TRP 173 HZ3 0.03 0.01 -0.07 -0.04 7.13 7.05 2oheA1 TRP 173 HH2 -0.08 0.06 -0.02 -0.04 7.19 7.11 2oheA1 TRP 174 H -1.93 -0.07 -0.47 -0.55 7.97 4.95 2oheA1 TRP 174 HA -0.80 0.13 0.38 -0.75 4.62 3.57 2oheA1 TRP 174 HB2 -0.87 -0.01 -0.02 -0.04 3.23 2.29 2oheA1 TRP 174 HB3 -3.04 -0.01 -0.00 -0.04 3.23 0.13 2oheA1 TRP 174 HD1 -1.08 -0.02 -0.04 -0.04 7.22 6.03 2oheA1 TRP 174 HE1 -0.17 0.06 -0.02 -0.04 10.20 10.02 2oheA1 TRP 174 HE3 -0.28 0.04 -0.40 -0.04 7.59 6.91 2oheA1 TRP 174 HZ2 -0.13 0.05 0.01 -0.04 7.44 7.33 2oheA1 TRP 174 HZ3 -0.17 0.10 0.06 -0.04 7.13 7.08 2oheA1 TRP 174 HH2 -0.30 -0.01 0.05 -0.04 7.19 6.88 2oheA1 ILE 175 H -1.44 0.31 -0.19 -0.55 8.25 6.38 2oheA1 ILE 175 HA -0.43 -0.00 0.60 -0.75 4.18 3.59 2oheA1 ILE 175 HB -1.44 -0.05 0.07 -0.04 1.89 0.43 2oheA1 ILE 175 HG12 -0.24 0.05 -0.47 -0.04 1.49 0.79 2oheA1 ILE 175 HG13 -0.20 -0.10 -0.04 -0.04 1.21 0.82 2oheA1 ILE 175 HG23 -0.79 -0.02 -0.03 -0.04 0.93 0.05 2oheA1 ILE 175 HD13 -0.13 -0.02 -0.03 -0.04 0.88 0.66 2oheA1 GLY 176 H -0.05 0.05 0.25 -0.55 8.43 8.13 2oheA1 GLY 176 HA2 -0.03 -0.07 0.38 -0.51 4.01 3.77 2oheA1 GLY 176 HA3 -0.05 0.11 0.62 -0.51 4.01 4.18 2oheA1 THR 177 H 0.03 0.20 0.23 -0.55 8.28 8.19 2oheA1 THR 177 HA 0.06 0.20 0.75 -0.75 4.39 4.64 2oheA1 THR 177 HB 0.06 -0.12 -0.00 -0.04 4.32 4.22 2oheA1 THR 177 HG23 0.08 0.03 0.02 -0.04 1.22 1.31 2oheA1 ALA 178 H 0.10 0.16 0.12 -0.55 8.40 8.24 2oheA1 ALA 178 HA 0.14 0.24 0.60 -0.75 4.34 4.57 2oheA1 ALA 178 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 2oheA1 PHE 179 H 0.29 0.50 -0.06 -0.55 8.34 8.51 2oheA1 PHE 179 HA 0.03 0.10 0.72 -0.75 4.62 4.72 2oheA1 PHE 179 HB2 0.15 0.06 -0.29 -0.04 3.15 3.02 2oheA1 PHE 179 HB3 0.26 -0.04 -0.08 -0.04 3.06 3.16 2oheA1 PHE 179 HD2 0.08 0.01 -0.08 -0.04 7.28 7.25 2oheA1 PHE 179 HE2 -0.06 0.00 -0.06 -0.04 7.38 7.22 2oheA1 PHE 179 HZ -0.03 -0.00 -0.05 -0.04 7.32 7.20 2oheA1 HIS 180 H -0.52 0.18 0.04 -0.55 8.41 7.57 2oheA1 HIS 180 HA -0.07 0.04 0.36 -0.75 4.63 4.21 2oheA1 HIS 180 HB2 -0.15 0.08 -0.01 -0.04 3.26 3.14 2oheA1 HIS 180 HB3 -0.06 0.03 0.14 -0.04 3.20 3.26 2oheA1 HIS 180 HD2 -0.15 0.02 0.03 -0.04 6.97 6.82 2oheA1 HIS 180 HE1 -0.47 0.02 -0.01 -0.04 7.75 7.26 2oheA1 GLY 181 H 0.06 0.08 -0.07 -0.55 8.43 7.96 2oheA1 GLY 181 HA2 0.04 0.01 0.38 -0.51 4.01 3.93 2oheA1 GLY 181 HA3 0.04 0.06 0.42 -0.51 4.01 4.02 2oheA1 PHE 182 H 0.52 0.53 -0.80 -0.55 8.34 8.03 2oheA1 PHE 182 HA 0.10 0.08 0.70 -0.75 4.62 4.74 2oheA1 PHE 182 HB2 0.34 0.21 0.07 -0.04 3.15 3.73 2oheA1 PHE 182 HB3 0.24 -0.19 0.14 -0.04 3.06 3.21 2oheA1 PHE 182 HD2 0.04 0.25 0.06 -0.04 7.28 7.59 2oheA1 PHE 182 HE2 -0.06 -0.03 -0.02 -0.04 7.38 7.23 2oheA1 PHE 182 HZ -0.06 -0.04 -0.03 -0.04 7.32 7.14 2oheA1 ARG 183 H 0.45 0.23 0.16 -0.55 8.46 8.75 2oheA1 ARG 183 HA 0.19 0.37 0.84 -0.75 4.34 4.99 2oheA1 ARG 183 HB2 0.09 0.10 -0.40 -0.04 1.90 1.65 2oheA1 ARG 183 HB3 0.10 -0.21 0.03 -0.04 1.80 1.67 2oheA1 ARG 183 HG2 -0.02 0.06 -0.08 -0.04 1.67 1.58 2oheA1 ARG 183 HG3 0.02 -0.18 -0.03 -0.04 1.67 1.44 2oheA1 ARG 183 HD2 0.03 0.00 -0.33 -0.04 3.22 2.88 2oheA1 ARG 183 HD3 0.10 0.08 -0.09 -0.04 3.22 3.27 2oheA1 LEU 184 H 0.16 0.59 0.21 -0.55 8.37 8.79 2oheA1 LEU 184 HA -0.28 0.12 0.73 -0.75 4.35 4.16 2oheA1 LEU 184 HB2 -0.04 -0.01 0.02 -0.04 1.64 1.57 2oheA1 LEU 184 HB3 -0.02 -0.06 0.08 -0.04 1.64 1.60 2oheA1 LEU 184 HG -0.23 0.09 -0.19 -0.04 1.64 1.27 2oheA1 LEU 184 HD13 -0.69 0.01 0.02 -0.04 0.93 0.23 2oheA1 LEU 184 HD23 -0.13 -0.02 -0.05 -0.04 0.89 0.65 2oheA1 LEU 185 H -0.34 0.74 0.43 -0.55 8.37 8.65 2oheA1 LEU 185 HA -0.08 0.12 0.85 -0.75 4.35 4.49 2oheA1 LEU 185 HB2 -0.13 -0.01 -0.15 -0.04 1.64 1.30 2oheA1 LEU 185 HB3 -0.07 -0.12 -0.04 -0.04 1.64 1.37 2oheA1 LEU 185 HG -0.03 0.13 -0.14 -0.04 1.64 1.56 2oheA1 LEU 185 HD13 -0.00 -0.01 -0.38 -0.04 0.93 0.50 2oheA1 LEU 185 HD23 -0.03 0.00 -0.33 -0.04 0.89 0.49 2oheA1 THR 186 H -0.07 0.06 0.22 -0.55 8.28 7.94 2oheA1 THR 186 HA -0.08 0.27 0.80 -0.75 4.39 4.63 2oheA1 THR 186 HB -0.02 -0.01 0.20 -0.04 4.32 4.45 2oheA1 THR 186 HG23 0.01 0.05 0.06 -0.04 1.22 1.31 2oheA1 GLU 187 H -0.06 0.24 0.17 -0.55 8.60 8.40 2oheA1 GLU 187 HA -0.06 0.13 0.38 -0.75 4.29 3.97 2oheA1 GLU 187 HB2 -0.04 0.08 0.13 -0.04 2.09 2.22 2oheA1 GLU 187 HB3 -0.04 -0.02 0.10 -0.04 1.99 1.99 2oheA1 GLU 187 HG2 -0.04 -0.03 -0.13 -0.04 2.34 2.10 2oheA1 GLU 187 HG3 -0.03 0.04 0.05 -0.04 2.34 2.35 2oheA1 ASN 188 H -0.11 0.05 -0.25 -0.55 8.53 7.67 2oheA1 ASN 188 HA -0.19 0.13 0.50 -0.75 4.76 4.44 2oheA1 ASN 188 HB2 -0.36 -0.03 0.04 -0.04 2.88 2.49 2oheA1 ASN 188 HB3 -0.95 0.09 -0.09 -0.04 2.79 1.80 2oheA1 ASN 188 HD21 0.09 0.02 -0.04 -0.04 7.03 7.07 2oheA1 ASN 188 HD22 0.17 0.05 -0.03 -0.04 7.74 7.89 2oheA1 GLU 189 H -0.20 0.01 -0.10 -0.55 8.60 7.76 2oheA1 GLU 189 HA -0.05 0.11 0.37 -0.75 4.29 3.96 2oheA1 GLU 189 HB2 -0.06 -0.19 0.17 -0.04 2.09 1.97 2oheA1 GLU 189 HB3 -0.02 0.11 0.01 -0.04 1.99 2.05 2oheA1 GLU 189 HG2 0.17 0.13 0.09 -0.04 2.34 2.69 2oheA1 GLU 189 HG3 -0.01 -0.11 0.11 -0.04 2.34 2.28 2oheA1 ALA 190 H -0.08 0.37 -0.46 -0.55 8.40 7.69 2oheA1 ALA 190 HA -0.01 0.09 0.33 -0.75 4.34 3.99 2oheA1 ALA 190 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.34 2oheA1 ASN 191 H -0.04 0.35 -0.16 -0.55 8.53 8.12 2oheA1 ASN 191 HA 0.02 0.06 0.30 -0.75 4.76 4.39 2oheA1 ASN 191 HB2 -0.04 0.08 0.14 -0.04 2.88 3.03 2oheA1 ASN 191 HB3 0.02 -0.02 -0.04 -0.04 2.79 2.72 2oheA1 ASN 191 HD21 -0.02 -0.05 0.00 -0.04 7.03 6.92 2oheA1 ASN 191 HD22 -0.04 -0.06 0.02 -0.04 7.74 7.62 2oheA1 TYR 192 H 0.08 0.35 -0.49 -0.55 8.29 7.68 2oheA1 TYR 192 HA -0.16 -0.01 0.41 -0.75 4.56 4.06 2oheA1 TYR 192 HB2 0.13 -0.01 0.02 -0.04 3.06 3.16 2oheA1 TYR 192 HB3 0.10 0.08 0.14 -0.04 2.98 3.25 2oheA1 TYR 192 HD2 -0.17 -0.02 -0.04 -0.04 7.15 6.88 2oheA1 TYR 192 HE2 0.04 -0.01 0.02 -0.04 6.85 6.86 2oheA1 ILE 193 H 0.12 0.46 0.07 -0.55 8.25 8.35 2oheA1 ILE 193 HA -0.09 0.44 0.75 -0.75 4.18 4.52 2oheA1 ILE 193 HB -0.01 -0.25 0.06 -0.04 1.89 1.66 2oheA1 ILE 193 HG12 0.04 0.25 0.13 -0.04 1.49 1.87 2oheA1 ILE 193 HG13 0.02 0.11 -0.19 -0.04 1.21 1.11 2oheA1 ILE 193 HG23 0.06 0.00 0.04 -0.04 0.93 0.99 2oheA1 ILE 193 HD13 -0.01 -0.04 -0.13 -0.04 0.88 0.67 2oheA1 SER 194 H 0.03 0.21 -0.51 -0.55 8.46 7.64 2oheA1 SER 194 HA 0.01 0.17 0.55 -0.75 4.49 4.47 2oheA1 SER 194 HB2 0.02 -0.01 0.02 -0.04 3.95 3.94 2oheA1 SER 194 HB3 0.03 -0.08 0.03 -0.04 3.93 3.86 2oheA1 GLY 195 H 0.06 0.28 -0.48 -0.55 8.43 7.73 2oheA1 GLY 195 HA2 0.02 0.02 0.31 -0.51 4.01 3.86 2oheA1 GLY 195 HA3 -0.01 0.09 0.46 -0.51 4.01 4.04 2oheA1 ASN 196 H 0.16 0.77 0.07 -0.55 8.53 8.98 2oheA1 ASN 196 HA 0.08 0.21 0.88 -0.75 4.76 5.18 2oheA1 ASN 196 HB2 0.06 0.02 0.12 -0.04 2.88 3.03 2oheA1 ASN 196 HB3 0.05 -0.13 0.20 -0.04 2.79 2.87 2oheA1 ASN 196 HD21 0.02 0.04 -0.05 -0.04 7.03 6.99 2oheA1 ASN 196 HD22 0.03 -0.07 0.02 -0.04 7.74 7.68 2oheA1 HIS 197 H 0.44 0.25 -0.22 -0.55 8.41 8.33 2oheA1 HIS 197 HA 0.13 0.04 0.21 -0.75 4.63 4.26 2oheA1 HIS 197 HB2 0.05 0.03 -0.01 -0.04 3.26 3.30 2oheA1 HIS 197 HB3 0.10 0.01 -0.01 -0.04 3.20 3.26 2oheA1 HIS 197 HD2 -0.01 -0.19 0.04 -0.04 6.97 6.76 2oheA1 HIS 197 HE1 -0.35 0.01 0.02 -0.04 7.75 7.40 2oheA1 SER 198 H 0.12 0.10 -0.56 -0.55 8.46 7.58 2oheA1 SER 198 HA 0.08 0.15 0.64 -0.75 4.49 4.61 2oheA1 SER 198 HB2 0.04 0.01 0.05 -0.04 3.95 4.02 2oheA1 SER 198 HB3 0.06 0.01 -0.05 -0.04 3.93 3.91 2oheA1 ALA 199 H 0.07 0.71 -0.18 -0.55 8.40 8.46 2oheA1 ALA 199 HA 0.03 0.03 0.36 -0.75 4.34 4.00 2oheA1 ALA 199 HB3 0.03 -0.03 0.11 -0.04 1.41 1.48 2oheA1 SER 200 H 0.04 0.13 -0.09 -0.55 8.46 8.00 2oheA1 SER 200 HA 0.02 0.30 0.65 -0.75 4.49 4.71 2oheA1 SER 200 HB2 0.01 0.20 -0.10 -0.04 3.95 4.01 2oheA1 SER 200 HB3 0.02 -0.09 -0.04 -0.04 3.93 3.79 2oheA1 GLN 201 H 0.01 0.24 0.14 -0.55 8.47 8.32 2oheA1 GLN 201 HA 0.03 0.15 0.40 -0.75 4.36 4.18 2oheA1 GLN 201 HB2 -0.00 0.09 0.12 -0.04 2.15 2.32 2oheA1 GLN 201 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 2oheA1 GLN 201 HG2 -0.02 0.00 -0.20 -0.04 2.40 2.14 2oheA1 GLN 201 HG3 -0.01 0.01 0.02 -0.04 2.39 2.36 2oheA1 GLN 201 HE21 -0.09 0.10 0.05 -0.04 6.97 6.98 2oheA1 GLN 201 HE22 -0.10 0.04 -0.02 -0.04 7.69 7.57 2oheA1 VAL 202 H 0.03 0.12 -0.15 -0.55 8.24 7.69 2oheA1 VAL 202 HA 0.13 0.11 0.36 -0.75 4.13 3.98 2oheA1 VAL 202 HB 0.06 0.04 0.02 -0.04 2.12 2.20 2oheA1 VAL 202 HG13 -0.03 0.01 0.01 -0.04 0.97 0.92 2oheA1 VAL 202 HG23 0.04 0.00 -0.17 -0.04 0.95 0.78 2oheA1 ASP 203 H 0.07 0.09 -0.59 -0.55 8.40 7.42 2oheA1 ASP 203 HA 0.11 0.04 0.45 -0.75 4.63 4.47 2oheA1 ASP 203 HB2 0.07 0.25 0.08 -0.04 2.71 3.07 2oheA1 ASP 203 HB3 0.06 0.06 -0.02 -0.04 2.70 2.76 2oheA1 MET 204 H 0.09 0.42 0.01 -0.55 8.47 8.44 2oheA1 MET 204 HA 0.12 0.12 0.42 -0.75 4.52 4.43 2oheA1 MET 204 HB2 0.06 -0.00 0.14 -0.04 2.15 2.31 2oheA1 MET 204 HB3 0.06 -0.03 -0.06 -0.04 2.03 1.97 2oheA1 MET 204 HG2 0.07 0.07 0.03 -0.04 2.63 2.76 2oheA1 MET 204 HG3 0.05 -0.04 -0.05 -0.04 2.56 2.48 2oheA1 MET 204 HE3 0.07 -0.00 -0.05 -0.04 2.10 2.07 2oheA1 VAL 205 H 0.13 0.40 -0.35 -0.55 8.24 7.87 2oheA1 VAL 205 HA 0.13 0.08 0.36 -0.75 4.13 3.94 2oheA1 VAL 205 HB 0.13 -0.01 -0.06 -0.04 2.12 2.15 2oheA1 VAL 205 HG13 0.36 -0.02 -0.03 -0.04 0.97 1.24 2oheA1 VAL 205 HG23 0.32 -0.00 -0.23 -0.04 0.95 1.00 2oheA1 TYR 206 H 0.23 0.38 -0.32 -0.55 8.29 8.02 2oheA1 TYR 206 HA -0.43 -0.01 0.28 -0.75 4.56 3.65 2oheA1 TYR 206 HB2 0.03 0.09 0.12 -0.04 3.06 3.25 2oheA1 TYR 206 HB3 -0.05 0.17 0.16 -0.04 2.98 3.21 2oheA1 TYR 206 HD2 -0.36 0.03 -0.16 -0.04 7.15 6.62 2oheA1 TYR 206 HE2 -0.24 0.02 -0.13 -0.04 6.85 6.47 2oheA1 SER 207 H 0.11 0.54 -0.20 -0.55 8.46 8.36 2oheA1 SER 207 HA -0.11 0.02 0.45 -0.75 4.49 4.09 2oheA1 SER 207 HB2 0.08 -0.04 0.09 -0.04 3.95 4.03 2oheA1 SER 207 HB3 0.18 0.12 0.15 -0.04 3.93 4.34 2oheA1 ASP 208 H 0.08 0.56 -0.05 -0.55 8.40 8.45 2oheA1 ASP 208 HA 0.09 0.00 0.31 -0.75 4.63 4.27 2oheA1 ASP 208 HB2 0.10 0.01 0.13 -0.04 2.71 2.91 2oheA1 ASP 208 HB3 0.14 0.03 0.12 -0.04 2.70 2.95 2oheA1 LEU 209 H -0.07 0.64 -0.49 -0.55 8.37 7.90 2oheA1 LEU 209 HA -0.12 0.02 0.28 -0.75 4.35 3.77 2oheA1 LEU 209 HB2 -0.27 0.28 0.06 -0.04 1.64 1.66 2oheA1 LEU 209 HB3 -0.44 -0.02 -0.08 -0.04 1.64 1.05 2oheA1 LEU 209 HG -0.29 -0.05 -0.21 -0.04 1.64 1.06 2oheA1 LEU 209 HD13 -0.36 0.00 -0.14 -0.04 0.93 0.39 2oheA1 LEU 209 HD23 -0.34 -0.03 -0.24 -0.04 0.89 0.24 2oheA1 VAL 210 H -0.41 0.60 0.05 -0.55 8.24 7.92 2oheA1 VAL 210 HA -0.31 0.20 0.41 -0.75 4.13 3.67 2oheA1 VAL 210 HB -0.29 0.02 0.14 -0.04 2.12 1.94 2oheA1 VAL 210 HG13 0.02 -0.01 0.01 -0.04 0.97 0.95 2oheA1 VAL 210 HG23 -0.92 0.12 0.10 -0.04 0.95 0.21 2oheA1 GLY 211 H -0.02 0.75 -0.17 -0.55 8.43 8.44 2oheA1 GLY 211 HA2 0.08 -0.05 0.33 -0.51 4.01 3.85 2oheA1 GLY 211 HA3 0.07 0.01 0.26 -0.51 4.01 3.85 2oheA1 ARG 212 H -0.04 0.44 -0.57 -0.55 8.46 7.74 2oheA1 ARG 212 HA 0.03 0.09 0.65 -0.75 4.34 4.35 2oheA1 ARG 212 HB2 -0.05 0.11 0.13 -0.04 1.90 2.06 2oheA1 ARG 212 HB3 0.01 -0.02 0.18 -0.04 1.80 1.93 2oheA1 ARG 212 HG2 0.08 -0.05 0.05 -0.04 1.67 1.71 2oheA1 ARG 212 HG3 0.06 0.14 0.02 -0.04 1.67 1.85 2oheA1 ARG 212 HD2 0.00 -0.08 -0.10 -0.04 3.22 3.01 2oheA1 ARG 212 HD3 0.04 0.13 0.01 -0.04 3.22 3.36 2oheA1 GLY 213 H -0.05 0.58 -0.19 -0.55 8.43 8.23 2oheA1 GLY 213 HA2 -0.04 0.14 0.27 -0.51 4.01 3.87 2oheA1 GLY 213 HA3 -0.03 0.24 0.66 -0.51 4.01 4.37 2oheA1 CYS 214 H -0.15 0.26 -0.01 -0.55 8.50 8.06 2oheA1 CYS 214 HA -0.18 0.23 0.79 -0.75 4.58 4.67 2oheA1 CYS 214 HB2 -0.23 0.06 -0.26 -0.04 2.97 2.50 2oheA1 CYS 214 HB3 -0.18 -0.08 -0.18 -0.04 2.97 2.49 2oheA1 ILE 215 H -0.29 0.45 0.21 -0.55 8.25 8.08 2oheA1 ILE 215 HA -1.35 0.14 0.86 -0.75 4.18 3.07 2oheA1 ILE 215 HB -1.37 0.04 -0.04 -0.04 1.89 0.48 2oheA1 ILE 215 HG12 -0.37 -0.07 -0.41 -0.04 1.49 0.61 2oheA1 ILE 215 HG13 -1.22 0.00 -0.14 -0.04 1.21 -0.19 2oheA1 ILE 215 HG23 -0.25 -0.02 0.13 -0.04 0.93 0.75 2oheA1 ILE 215 HD13 -0.51 0.01 -0.05 -0.04 0.88 0.29 2oheA1 VAL 216 H -0.59 0.18 0.06 -0.55 8.24 7.35 2oheA1 VAL 216 HA -0.13 0.30 1.06 -0.75 4.13 4.62 2oheA1 VAL 216 HB -0.47 -0.06 0.07 -0.04 2.12 1.62 2oheA1 VAL 216 HG13 -0.35 -0.01 -0.21 -0.04 0.97 0.35 2oheA1 VAL 216 HG23 -0.60 0.04 -0.23 -0.04 0.95 0.12 2oheA1 LYS 217 H 0.13 0.68 0.34 -0.55 8.42 9.01 2oheA1 LYS 217 HA 0.20 0.09 0.88 -0.75 4.32 4.74 2oheA1 LYS 217 HB2 0.26 0.02 0.05 -0.04 1.87 2.15 2oheA1 LYS 217 HB3 0.18 0.01 0.10 -0.04 1.79 2.04 2oheA1 LYS 217 HG2 0.13 -0.08 -0.53 -0.04 1.46 0.93 2oheA1 LYS 217 HG3 0.16 0.01 -0.10 -0.04 1.46 1.48 2oheA1 LYS 217 HD2 0.07 0.07 0.00 -0.04 1.69 1.79 2oheA1 LYS 217 HD3 0.12 -0.03 0.04 -0.04 1.68 1.77 2oheA1 LYS 217 HE2 0.16 -0.18 0.20 -0.04 2.99 3.12 2oheA1 LYS 217 HE3 0.24 0.04 0.09 -0.04 2.99 3.32 2oheA1 THR 218 H 0.17 0.10 0.20 -0.55 8.28 8.20 2oheA1 THR 218 HA 0.26 0.16 0.56 -0.75 4.39 4.62 2oheA1 THR 218 HB 0.13 -0.04 0.22 -0.04 4.32 4.58 2oheA1 THR 218 HG23 0.10 0.01 0.09 -0.04 1.22 1.37 2oheA1 GLY 219 H 0.16 0.49 -0.06 -0.55 8.43 8.48 2oheA1 GLY 219 HA2 0.23 0.23 0.78 -0.51 4.01 4.75 2oheA1 GLY 219 HA3 0.18 0.00 0.06 -0.51 4.01 3.74 2oheA1 PHE 220 H 0.22 0.13 -0.28 -0.55 8.34 7.86 2oheA1 PHE 220 HA -0.01 0.13 0.49 -0.75 4.62 4.47 2oheA1 PHE 220 HB2 -0.01 -0.02 0.10 -0.04 3.15 3.18 2oheA1 PHE 220 HB3 -0.03 0.04 0.02 -0.04 3.06 3.05 2oheA1 PHE 220 HD2 -0.04 -0.01 -0.13 -0.04 7.28 7.07 2oheA1 PHE 220 HE2 -0.03 0.01 -0.01 -0.04 7.38 7.31 2oheA1 PHE 220 HZ -0.02 0.01 -0.00 -0.04 7.32 7.27 2oheA1 LYS 221 H 0.03 0.14 -0.15 -0.55 8.42 7.89 2oheA1 LYS 221 HA -0.02 0.08 0.36 -0.75 4.32 3.99 2oheA1 LYS 221 HB2 -0.36 -0.00 0.03 -0.04 1.87 1.49 2oheA1 LYS 221 HB3 -0.57 0.08 0.14 -0.04 1.79 1.39 2oheA1 LYS 221 HG2 -0.10 0.03 0.05 -0.04 1.46 1.40 2oheA1 LYS 221 HG3 -0.06 -0.07 0.02 -0.04 1.46 1.31 2oheA1 LYS 221 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.60 2oheA1 LYS 221 HD3 -0.08 0.01 0.02 -0.04 1.68 1.59 2oheA1 LYS 221 HE2 -0.06 0.02 0.02 -0.04 2.99 2.93 2oheA1 LYS 221 HE3 -0.28 0.03 0.03 -0.04 2.99 2.73 2oheA1 TYR 222 H 0.02 -0.10 -1.38 -0.55 8.29 6.28 2oheA1 TYR 222 HA -0.00 0.19 0.67 -0.75 4.56 4.66 2oheA1 TYR 222 HB2 -0.02 0.04 -0.13 -0.04 3.06 2.91 2oheA1 TYR 222 HB3 -0.03 0.02 -0.01 -0.04 2.98 2.92 2oheA1 TYR 222 HD2 0.01 -0.04 -0.04 -0.04 7.15 7.04 2oheA1 TYR 222 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 2oheA1 GLY 223 H -0.07 0.27 0.16 -0.55 8.43 8.24 2oheA1 GLY 223 HA2 -0.26 -0.02 0.35 -0.51 4.01 3.58 2oheA1 GLY 223 HA3 -0.08 0.11 0.58 -0.51 4.01 4.11 2oheA1 ALA 224 H -0.04 0.39 -0.06 -0.55 8.40 8.15 2oheA1 ALA 224 HA -0.14 0.13 0.82 -0.75 4.34 4.40 2oheA1 ALA 224 HB3 -0.06 0.06 -0.19 -0.04 1.41 1.18 2oheA1 ASN 225 H -0.28 0.12 0.27 -0.55 8.53 8.09 2oheA1 ASN 225 HA -0.31 0.02 0.40 -0.75 4.76 4.12 2oheA1 ASN 225 HB2 -1.09 0.12 0.18 -0.04 2.88 2.06 2oheA1 ASN 225 HB3 -1.29 -0.03 0.03 -0.04 2.79 1.45 2oheA1 ASN 225 HD21 -0.18 0.05 0.06 -0.04 7.03 6.92 2oheA1 ASN 225 HD22 -0.29 -0.02 0.04 -0.04 7.74 7.43 2oheA1 PHE 226 H -0.20 0.65 0.08 -0.55 8.34 8.32 2oheA1 PHE 226 HA 0.08 -0.25 0.56 -0.75 4.62 4.26 2oheA1 PHE 226 HB2 0.07 0.17 -0.12 -0.04 3.15 3.22 2oheA1 PHE 226 HB3 0.12 -0.04 -0.03 -0.04 3.06 3.06 2oheA1 PHE 226 HD2 0.07 0.01 -0.18 -0.04 7.28 7.14 2oheA1 PHE 226 HE2 0.08 -0.01 -0.19 -0.04 7.38 7.21 2oheA1 PHE 226 HZ 0.09 -0.00 -0.13 -0.04 7.32 7.24 2oheA1 ARG 227 H 0.24 0.70 0.17 -0.55 8.46 9.01 2oheA1 ARG 227 HA 0.06 0.22 0.92 -0.75 4.34 4.78 2oheA1 ARG 227 HB2 -0.02 0.03 0.04 -0.04 1.90 1.91 2oheA1 ARG 227 HB3 0.16 -0.04 0.02 -0.04 1.80 1.90 2oheA1 ARG 227 HG2 0.21 0.14 -0.25 -0.04 1.67 1.73 2oheA1 ARG 227 HG3 0.19 -0.11 -0.03 -0.04 1.67 1.68 2oheA1 ARG 227 HD2 0.27 -0.02 -0.06 -0.04 3.22 3.36 2oheA1 ARG 227 HD3 0.24 -0.00 -0.02 -0.04 3.22 3.40 2oheA1 VAL 228 H -0.05 0.65 0.25 -0.55 8.24 8.55 2oheA1 VAL 228 HA -0.00 0.39 1.09 -0.75 4.13 4.86 2oheA1 VAL 228 HB -0.12 0.04 -0.16 -0.04 2.12 1.85 2oheA1 VAL 228 HG13 -0.07 0.01 -0.46 -0.04 0.97 0.42 2oheA1 VAL 228 HG23 0.05 -0.03 -0.20 -0.04 0.95 0.72 2oheA1 TYR 229 H 0.13 0.54 0.29 -0.55 8.29 8.70 2oheA1 TYR 229 HA -0.10 -0.03 0.91 -0.75 4.56 4.59 2oheA1 TYR 229 HB2 -0.15 0.01 0.20 -0.04 3.06 3.07 2oheA1 TYR 229 HB3 -0.08 0.09 0.07 -0.04 2.98 3.03 2oheA1 TYR 229 HD2 -0.05 0.04 -0.12 -0.04 7.15 6.99 2oheA1 TYR 229 HE2 0.04 0.09 -0.26 -0.04 6.85 6.68 2oheA1 LEU 230 H -0.10 0.09 0.21 -0.55 8.37 8.03 2oheA1 LEU 230 HA -0.08 0.14 0.62 -0.75 4.35 4.27 2oheA1 LEU 230 HB2 -0.16 -0.04 0.12 -0.04 1.64 1.52 2oheA1 LEU 230 HB3 -0.09 0.16 0.04 -0.04 1.64 1.72 2oheA1 LEU 230 HG -0.30 -0.07 -0.10 -0.04 1.64 1.14 2oheA1 LEU 230 HD13 -0.34 0.02 -0.03 -0.04 0.93 0.54 2oheA1 LEU 230 HD23 -0.01 0.05 -0.34 -0.04 0.89 0.55 2oheA1 GLY 231 H -0.00 0.02 -0.03 -0.55 8.43 7.88 2oheA1 GLY 231 HA2 -0.02 0.24 0.93 -0.51 4.01 4.64 2oheA1 GLY 231 HA3 -0.01 0.01 0.18 -0.51 4.01 3.68 2oheA1 ARG 232 H -0.00 0.16 0.05 -0.55 8.46 8.12 2oheA1 ARG 232 HA 0.04 0.10 0.37 -0.75 4.34 4.10 2oheA1 ARG 232 HB2 -0.01 -0.22 0.22 -0.04 1.90 1.85 2oheA1 ARG 232 HB3 -0.00 0.03 0.08 -0.04 1.80 1.87 2oheA1 ARG 232 HG2 0.00 0.01 0.15 -0.04 1.67 1.79 2oheA1 ARG 232 HG3 0.00 0.01 0.10 -0.04 1.67 1.74 2oheA1 ARG 232 HD2 0.05 -0.04 0.06 -0.04 3.22 3.25 2oheA1 ARG 232 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 2oheA1 ASP 233 H -0.01 0.10 -0.01 -0.55 8.40 7.93 2oheA1 ASP 233 HA -0.03 0.16 0.45 -0.75 4.63 4.45 2oheA1 ASP 233 HB2 -0.03 -0.02 0.11 -0.04 2.71 2.73 2oheA1 ASP 233 HB3 -0.02 -0.01 0.21 -0.04 2.70 2.84 2oheA1 SER 234 H 0.04 0.64 -0.07 -0.55 8.46 8.52 2oheA1 SER 234 HA 0.03 0.09 0.83 -0.75 4.49 4.69 2oheA1 SER 234 HB2 0.26 0.16 0.05 -0.04 3.95 4.38 2oheA1 SER 234 HB3 0.20 0.08 -0.05 -0.04 3.93 4.12 2oheA1 GLN 235 H -0.03 0.16 0.09 -0.55 8.47 8.14 2oheA1 GLN 235 HA -0.09 0.07 0.41 -0.75 4.36 4.00 2oheA1 GLN 235 HB2 -0.14 -0.00 0.09 -0.04 2.15 2.06 2oheA1 GLN 235 HB3 -0.31 0.00 0.09 -0.04 2.02 1.76 2oheA1 GLN 235 HG2 -0.33 0.00 -0.02 -0.04 2.40 2.01 2oheA1 GLN 235 HG3 -0.83 0.03 -0.07 -0.04 2.39 1.47 2oheA1 GLN 235 HE21 -0.03 -0.02 -0.00 -0.04 6.97 6.88 2oheA1 GLN 235 HE22 -0.03 0.01 -0.00 -0.04 7.69 7.62 2oheA1 HIS 236 H -0.02 0.12 -0.04 -0.55 8.41 7.92 2oheA1 HIS 236 HA 0.05 0.16 0.79 -0.75 4.63 4.88 2oheA1 HIS 236 HB2 -0.04 0.01 -0.04 -0.04 3.26 3.15 2oheA1 HIS 236 HB3 -0.05 0.11 0.01 -0.04 3.20 3.23 2oheA1 HIS 236 HD2 0.01 -0.00 -0.06 -0.04 6.97 6.86 2oheA1 HIS 236 HE1 0.05 -0.03 -0.04 -0.04 7.75 7.69 2oheA1 ALA 237 H -0.34 0.14 0.05 -0.55 8.40 7.70 2oheA1 ALA 237 HA -0.80 -0.06 0.43 -0.75 4.34 3.15 2oheA1 ALA 237 HB3 -0.62 0.02 -0.03 -0.04 1.41 0.73 2oheA1 GLU 238 H -0.28 0.01 0.39 -0.55 8.60 8.17 2oheA1 GLU 238 HA -0.18 0.21 0.53 -0.75 4.29 4.09 2oheA1 GLU 238 HB2 -0.53 -0.07 0.19 -0.04 2.09 1.63 2oheA1 GLU 238 HB3 -0.46 0.01 0.08 -0.04 1.99 1.59 2oheA1 GLU 238 HG2 -0.21 0.01 0.08 -0.04 2.34 2.19 2oheA1 GLU 238 HG3 -0.16 0.12 0.11 -0.04 2.34 2.38 2oheA1 TYR 239 H -0.16 0.33 0.12 -0.55 8.29 8.03 2oheA1 TYR 239 HA -0.13 0.21 1.17 -0.75 4.56 5.06 2oheA1 TYR 239 HB2 -0.13 -0.04 0.02 -0.04 3.06 2.86 2oheA1 TYR 239 HB3 -0.12 0.01 -0.14 -0.04 2.98 2.69 2oheA1 TYR 239 HD2 -0.12 0.06 -0.08 -0.04 7.15 6.97 2oheA1 TYR 239 HE2 -0.07 -0.02 -0.09 -0.04 6.85 6.63 2oheA1 LEU 240 H -0.01 0.75 0.22 -0.55 8.37 8.78 2oheA1 LEU 240 HA -0.03 0.13 0.88 -0.75 4.35 4.58 2oheA1 LEU 240 HB2 -0.16 0.02 -0.20 -0.04 1.64 1.26 2oheA1 LEU 240 HB3 -0.15 -0.06 -0.02 -0.04 1.64 1.37 2oheA1 LEU 240 HG -0.09 -0.06 -0.17 -0.04 1.64 1.28 2oheA1 LEU 240 HD13 -0.03 0.03 -0.06 -0.04 0.93 0.83 2oheA1 LEU 240 HD23 -0.31 0.02 -0.17 -0.04 0.89 0.38 2oheA1 VAL 241 H 0.07 0.70 0.25 -0.55 8.24 8.71 2oheA1 VAL 241 HA -0.14 0.36 1.20 -0.75 4.13 4.80 2oheA1 VAL 241 HB 0.36 -0.04 -0.07 -0.04 2.12 2.32 2oheA1 VAL 241 HG13 0.10 -0.02 -0.23 -0.04 0.97 0.78 2oheA1 VAL 241 HG23 -0.09 0.01 -0.28 -0.04 0.95 0.54 2oheA1 SER 242 H -0.14 0.69 0.40 -0.55 8.46 8.86 2oheA1 SER 242 HA -0.23 -0.09 0.93 -0.75 4.49 4.35 2oheA1 SER 242 HB2 -0.15 0.05 -0.16 -0.04 3.95 3.64 2oheA1 SER 242 HB3 -0.03 0.05 0.02 -0.04 3.93 3.93 2oheA1 VAL 243 H -0.15 0.10 0.15 -0.55 8.24 7.79 2oheA1 VAL 243 HA -0.02 0.23 0.76 -0.75 4.13 4.35 2oheA1 VAL 243 HB -0.08 -0.05 0.10 -0.04 2.12 2.06 2oheA1 VAL 243 HG13 -0.05 0.01 -0.27 -0.04 0.97 0.62 2oheA1 VAL 243 HG23 -0.00 -0.03 -0.09 -0.04 0.95 0.78 2oheA1 MET 244 H -0.03 0.46 0.26 -0.55 8.47 8.62 2oheA1 MET 244 HA -0.05 0.07 0.45 -0.75 4.52 4.23 2oheA1 MET 244 HB2 0.02 0.01 0.08 -0.04 2.15 2.22 2oheA1 MET 244 HB3 -0.04 -0.05 0.13 -0.04 2.03 2.03 2oheA1 MET 244 HG2 -0.09 0.15 -0.16 -0.04 2.63 2.50 2oheA1 MET 244 HG3 -0.20 -0.01 -0.07 -0.04 2.56 2.23 2oheA1 MET 244 HE3 -0.44 0.02 -0.12 -0.04 2.10 1.52 2oheA1 PRO 245 HA -0.05 0.01 0.36 -0.51 4.44 4.25 2oheA1 PRO 245 HB2 -0.05 -0.06 0.11 -0.04 2.28 2.24 2oheA1 PRO 245 HB3 -0.06 0.01 0.14 -0.04 2.02 2.08 2oheA1 PRO 245 HG2 -0.08 0.15 -0.09 -0.04 2.03 1.96 2oheA1 PRO 245 HG3 -0.08 0.02 0.08 -0.04 2.03 2.01 2oheA1 PRO 245 HD2 -0.10 0.01 0.19 -0.04 3.68 3.74 2oheA1 PRO 245 HD3 -0.07 0.32 0.32 -0.04 3.65 4.17 2oheA1 GLU 246 H -0.03 0.06 0.13 -0.55 8.60 8.22 2oheA1 GLU 246 HA -0.02 0.04 0.38 -0.75 4.29 3.94 2oheA1 GLU 246 HB2 -0.02 -0.09 0.20 -0.04 2.09 2.14 2oheA1 GLU 246 HB3 -0.01 0.03 0.08 -0.04 1.99 2.05 2oheA1 GLU 246 HG2 -0.02 -0.07 0.18 -0.04 2.34 2.39 2oheA1 GLU 246 HG3 -0.01 0.03 0.10 -0.04 2.34 2.41 2oheA1 GLU 247 H -0.03 0.07 0.03 -0.55 8.60 8.12 2oheA1 GLU 247 HA -0.02 0.18 0.86 -0.75 4.29 4.55 2oheA1 GLU 247 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 2oheA1 GLU 247 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 2oheA1 GLU 247 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.26 2oheA1 GLU 247 HG3 -0.04 -0.05 -0.03 -0.04 2.34 2.19 2oheA1 GLU 248 H -0.06 0.28 0.21 -0.55 8.60 8.49 2oheA1 GLU 248 HA -0.15 0.14 0.96 -0.75 4.29 4.48 2oheA1 GLU 248 HB2 -0.12 0.07 -0.25 -0.04 2.09 1.74 2oheA1 GLU 248 HB3 -0.13 0.30 0.02 -0.04 1.99 2.14 2oheA1 GLU 248 HG2 -0.31 -0.03 -0.14 -0.04 2.34 1.81 2oheA1 GLU 248 HG3 -0.30 0.02 -0.10 -0.04 2.34 1.92 2oheA1 ARG 249 H -0.32 0.19 0.19 -0.55 8.46 7.96 2oheA1 ARG 249 HA -0.13 0.32 0.91 -0.75 4.34 4.68 2oheA1 ARG 249 HB2 -0.89 -0.07 0.12 -0.04 1.90 1.02 2oheA1 ARG 249 HB3 -0.45 0.11 0.11 -0.04 1.80 1.53 2oheA1 ARG 249 HG2 -0.15 -0.06 -0.20 -0.04 1.67 1.23 2oheA1 ARG 249 HG3 -0.08 0.02 -0.03 -0.04 1.67 1.54 2oheA1 ARG 249 HD2 -0.04 0.03 -0.06 -0.04 3.22 3.10 2oheA1 ARG 249 HD3 -0.05 0.08 -0.20 -0.04 3.22 3.01 2oheA1 TRP 250 H 0.08 0.57 0.18 -0.55 7.97 8.26 2oheA1 TRP 250 HA -0.28 0.02 0.31 -0.75 4.62 3.91 2oheA1 TRP 250 HB2 -0.14 0.12 0.03 -0.04 3.23 3.20 2oheA1 TRP 250 HB3 -0.08 -0.03 -0.03 -0.04 3.23 3.05 2oheA1 TRP 250 HD1 -0.09 -0.05 -0.31 -0.04 7.22 6.73 2oheA1 TRP 250 HE1 -0.40 0.08 -0.19 -0.04 10.20 9.64 2oheA1 TRP 250 HE3 -0.28 -0.00 -0.10 -0.04 7.59 7.16 2oheA1 TRP 250 HZ2 -0.82 0.06 -0.18 -0.04 7.44 6.46 2oheA1 TRP 250 HZ3 -0.72 0.03 -0.12 -0.04 7.13 6.28 2oheA1 TRP 250 HH2 -1.15 0.05 -0.15 -0.04 7.19 5.91 2oheA1 TYR 251 H 0.02 0.51 0.03 -0.55 8.29 8.30 2oheA1 TYR 251 HA -0.04 0.01 0.31 -0.75 4.56 4.08 2oheA1 TYR 251 HB2 -0.03 0.04 0.06 -0.04 3.06 3.08 2oheA1 TYR 251 HB3 0.01 -0.06 0.13 -0.04 2.98 3.02 2oheA1 TYR 251 HD2 -0.21 0.15 -0.15 -0.04 7.15 6.90 2oheA1 TYR 251 HE2 -0.40 0.03 -0.03 -0.04 6.85 6.41 2oheA1 SER 252 H -0.80 0.34 -0.52 -0.55 8.46 6.93 2oheA1 SER 252 HA -0.19 0.07 0.44 -0.75 4.49 4.05 2oheA1 SER 252 HB2 -0.45 0.09 0.15 -0.04 3.95 3.70 2oheA1 SER 252 HB3 -0.27 0.02 0.04 -0.04 3.93 3.68 2oheA1 ILE 253 H -0.63 0.24 -0.02 -0.55 8.25 7.29 2oheA1 ILE 253 HA -0.40 0.03 0.33 -0.75 4.18 3.39 2oheA1 ILE 253 HB -1.63 0.09 0.17 -0.04 1.89 0.48 2oheA1 ILE 253 HG12 -0.99 -0.00 -0.10 -0.04 1.49 0.35 2oheA1 ILE 253 HG13 -1.15 0.02 -0.06 -0.04 1.21 -0.02 2oheA1 ILE 253 HG23 -1.37 0.01 -0.27 -0.04 0.93 -0.74 2oheA1 ILE 253 HD13 -0.60 -0.03 -0.13 -0.04 0.88 0.08 2oheA1 SER 254 H -0.88 0.69 -0.07 -0.55 8.46 7.65 2oheA1 SER 254 HA -0.32 0.02 0.23 -0.75 4.49 3.66 2oheA1 SER 254 HB2 -0.28 -0.04 -0.10 -0.04 3.95 3.50 2oheA1 SER 254 HB3 -0.03 0.05 0.02 -0.04 3.93 3.94 2oheA1 ARG 255 H -0.12 0.80 -0.27 -0.55 8.46 8.31 2oheA1 ARG 255 HA 0.01 -0.06 0.38 -0.75 4.34 3.92 2oheA1 ARG 255 HB2 0.05 0.02 0.17 -0.04 1.90 2.10 2oheA1 ARG 255 HB3 -0.04 0.09 0.28 -0.04 1.80 2.09 2oheA1 ARG 255 HG2 0.00 0.03 -0.19 -0.04 1.67 1.47 2oheA1 ARG 255 HG3 0.03 -0.07 0.03 -0.04 1.67 1.62 2oheA1 ARG 255 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 2oheA1 ARG 255 HD3 0.07 -0.05 -0.01 -0.04 3.22 3.18 2oheA1 GLY 256 H -0.07 0.76 0.00 -0.55 8.43 8.58 2oheA1 GLY 256 HA2 -0.03 0.03 0.33 -0.51 4.01 3.82 2oheA1 GLY 256 HA3 -0.02 0.03 0.29 -0.51 4.01 3.80 2oheA1 VAL 257 H -0.04 0.57 -0.15 -0.55 8.24 8.07 2oheA1 VAL 257 HA -0.01 -0.01 0.38 -0.75 4.13 3.73 2oheA1 VAL 257 HB 0.15 0.13 0.03 -0.04 2.12 2.39 2oheA1 VAL 257 HG13 0.15 -0.01 -0.01 -0.04 0.97 1.07 2oheA1 VAL 257 HG23 0.02 0.10 -0.07 -0.04 0.95 0.96 2oheA1 ARG 258 H 0.02 0.47 -0.44 -0.55 8.46 7.95 2oheA1 ARG 258 HA 0.02 0.02 0.57 -0.75 4.34 4.20 2oheA1 ARG 258 HB2 0.05 0.05 0.14 -0.04 1.90 2.09 2oheA1 ARG 258 HB3 0.02 0.08 0.26 -0.04 1.80 2.11 2oheA1 ARG 258 HG2 0.02 -0.03 -0.13 -0.04 1.67 1.50 2oheA1 ARG 258 HG3 0.03 -0.02 0.02 -0.04 1.67 1.65 2oheA1 ARG 258 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.19 2oheA1 ARG 258 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.15 2oheA1 VAL 259 H 0.01 0.47 0.16 -0.55 8.24 8.32 2oheA1 VAL 259 HA 0.02 -0.02 0.36 -0.75 4.13 3.74 2oheA1 VAL 259 HB 0.08 -0.01 0.14 -0.04 2.12 2.30 2oheA1 VAL 259 HG13 0.03 0.00 0.06 -0.04 0.97 1.02 2oheA1 VAL 259 HG23 -0.00 0.07 -0.05 -0.04 0.95 0.93 2oheA1 ALA 260 H -0.04 0.13 -1.22 -0.55 8.40 6.72 2oheA1 ALA 260 HA -0.17 0.09 0.62 -0.75 4.34 4.13 2oheA1 ALA 260 HB3 -0.09 0.02 -0.11 -0.04 1.41 1.18 2oheA1 SER 261 H -0.03 0.56 0.24 -0.55 8.46 8.69 2oheA1 SER 261 HA -0.03 0.07 0.52 -0.75 4.49 4.29 2oheA1 SER 261 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.93 2oheA1 SER 261 HB3 -0.01 -0.05 0.25 -0.04 3.93 4.08 2oheA1 SER 262 H -0.02 0.62 -0.19 -0.55 8.46 8.31 2oheA1 SER 262 HA -0.01 -0.01 0.36 -0.75 4.49 4.07 2oheA1 SER 262 HB2 0.01 -0.05 -0.02 -0.04 3.95 3.85 2oheA1 SER 262 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 2oheA1 VAL 263 H -0.07 0.26 -0.36 -0.55 8.24 7.52 2oheA1 VAL 263 HA -0.05 0.05 0.51 -0.75 4.13 3.89 2oheA1 VAL 263 HB -0.28 0.06 0.06 -0.04 2.12 1.92 2oheA1 VAL 263 HG13 -0.07 -0.02 0.08 -0.04 0.97 0.91 2oheA1 VAL 263 HG23 0.11 0.00 0.03 -0.04 0.95 1.05 2oheA1 ARG 264 H -0.06 0.42 -1.00 -0.55 8.46 7.27 2oheA1 ARG 264 HA -0.05 0.03 0.36 -0.75 4.34 3.92 2oheA1 ARG 264 HB2 -0.07 -0.04 -0.27 -0.04 1.90 1.49 2oheA1 ARG 264 HB3 -0.06 -0.05 0.24 -0.04 1.80 1.90 2oheA1 ARG 264 HG2 -0.03 -0.03 0.07 -0.04 1.67 1.64 2oheA1 ARG 264 HG3 -0.03 0.05 0.06 -0.04 1.67 1.72 2oheA1 ARG 264 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 2oheA1 ARG 264 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.16 2oheA1 LYS 265 H -0.10 0.53 -0.13 -0.55 8.42 8.17 2oheA1 LYS 265 HA -0.09 0.24 0.81 -0.75 4.32 4.53 2oheA1 LYS 265 HB2 -0.21 -0.11 -0.17 -0.04 1.87 1.34 2oheA1 LYS 265 HB3 -0.14 -0.13 -0.19 -0.04 1.79 1.29 2oheA1 LYS 265 HG2 -0.17 0.26 -0.11 -0.04 1.46 1.40 2oheA1 LYS 265 HG3 -0.22 0.20 -0.42 -0.04 1.46 0.98 2oheA1 LYS 265 HD2 -0.53 -0.11 -0.15 -0.04 1.69 0.86 2oheA1 LYS 265 HD3 -0.25 -0.03 -0.19 -0.04 1.68 1.17 2oheA1 LYS 265 HE2 -0.36 0.03 -0.03 -0.04 2.99 2.59 2oheA1 LYS 265 HE3 -0.26 -0.15 -0.04 -0.04 2.99 2.50 2oheA1 THR 266 H 0.04 0.48 0.32 -0.55 8.28 8.58 2oheA1 THR 266 HA -0.01 0.20 1.10 -0.75 4.39 4.93 2oheA1 THR 266 HB 0.33 -0.08 0.07 -0.04 4.32 4.60 2oheA1 THR 266 HG23 0.02 0.02 -0.11 -0.04 1.22 1.12 2oheA1 MET 267 H -0.07 0.22 0.21 -0.55 8.47 8.28 2oheA1 MET 267 HA -0.24 0.17 0.56 -0.75 4.52 4.26 2oheA1 MET 267 HB2 -0.10 0.09 0.21 -0.04 2.15 2.30 2oheA1 MET 267 HB3 -0.31 -0.07 -0.01 -0.04 2.03 1.60 2oheA1 MET 267 HG2 -0.15 0.11 -0.30 -0.04 2.63 2.26 2oheA1 MET 267 HG3 -0.13 -0.12 -0.35 -0.04 2.56 1.92 2oheA1 MET 267 HE3 -0.16 0.00 -0.20 -0.04 2.10 1.70 2oheA1 ILE 268 H -0.34 0.68 0.50 -0.55 8.25 8.53 2oheA1 ILE 268 HA -0.21 0.25 0.94 -0.75 4.18 4.41 2oheA1 ILE 268 HB -0.24 -0.11 0.01 -0.04 1.89 1.51 2oheA1 ILE 268 HG12 -0.31 0.27 -0.15 -0.04 1.49 1.26 2oheA1 ILE 268 HG13 -0.83 -0.08 -0.17 -0.04 1.21 0.09 2oheA1 ILE 268 HG23 -0.19 -0.02 -0.23 -0.04 0.93 0.45 2oheA1 ILE 268 HD13 -0.44 0.06 -0.35 -0.04 0.88 0.11 2oheA1 TYR 269 H 0.06 0.66 0.30 -0.55 8.29 8.76 2oheA1 TYR 269 HA 0.00 0.27 1.15 -0.75 4.56 5.23 2oheA1 TYR 269 HB2 0.08 0.04 0.16 -0.04 3.06 3.30 2oheA1 TYR 269 HB3 0.10 -0.03 0.03 -0.04 2.98 3.04 2oheA1 TYR 269 HD2 -0.09 0.07 -0.07 -0.04 7.15 7.02 2oheA1 TYR 269 HE2 -0.19 0.01 -0.11 -0.04 6.85 6.52 2oheA1 ALA 270 H 0.10 0.46 0.27 -0.55 8.40 8.68 2oheA1 ALA 270 HA -0.01 0.38 1.02 -0.75 4.34 4.98 2oheA1 ALA 270 HB3 0.20 -0.03 -0.09 -0.04 1.41 1.45 2oheA1 SER 271 H -0.47 0.60 0.30 -0.55 8.46 8.34 2oheA1 SER 271 HA -0.30 0.00 0.41 -0.75 4.49 3.85 2oheA1 SER 271 HB2 -0.87 0.15 -0.15 -0.04 3.95 3.03 2oheA1 SER 271 HB3 -2.24 -0.01 -0.17 -0.04 3.93 1.47 2oheA1 ILE 272 H -0.15 0.14 0.06 -0.55 8.25 7.75 2oheA1 ILE 272 HA -0.08 0.42 0.80 -0.75 4.18 4.57 2oheA1 ILE 272 HB -0.03 -0.05 0.17 -0.04 1.89 1.93 2oheA1 ILE 272 HG12 -0.04 0.07 -0.21 -0.04 1.49 1.27 2oheA1 ILE 272 HG13 -0.05 -0.10 -0.04 -0.04 1.21 0.97 2oheA1 ILE 272 HG23 -0.01 -0.02 -0.32 -0.04 0.93 0.53 2oheA1 ILE 272 HD13 0.00 0.00 -0.06 -0.04 0.88 0.79 2oheA1 TYR 273 H 0.09 0.45 0.17 -0.55 8.29 8.44 2oheA1 TYR 273 HA 0.04 0.03 0.72 -0.75 4.56 4.60 2oheA1 TYR 273 HB2 0.34 -0.04 -0.09 -0.04 3.06 3.23 2oheA1 TYR 273 HB3 0.16 0.06 0.09 -0.04 2.98 3.25 2oheA1 TYR 273 HD2 0.13 -0.02 -0.09 -0.04 7.15 7.13 2oheA1 TYR 273 HE2 0.04 0.00 -0.05 -0.04 6.85 6.80 2oheA1 LYS 274 H -0.24 0.15 0.14 -0.55 8.42 7.91 2oheA1 LYS 274 HA -0.18 0.02 0.35 -0.75 4.32 3.76 2oheA1 LYS 274 HB2 -0.20 0.18 -0.16 -0.04 1.87 1.64 2oheA1 LYS 274 HB3 -0.14 0.03 0.18 -0.04 1.79 1.83 2oheA1 LYS 274 HG2 -0.35 -0.00 0.04 -0.04 1.46 1.10 2oheA1 LYS 274 HG3 -1.20 -0.06 -0.10 -0.04 1.46 0.05 2oheA1 LYS 274 HD2 -0.15 0.04 -0.05 -0.04 1.69 1.49 2oheA1 LYS 274 HD3 -0.12 0.02 -0.00 -0.04 1.68 1.54 2oheA1 LYS 274 HE2 -0.14 -0.02 -0.01 -0.04 2.99 2.78 2oheA1 LYS 274 HE3 -0.18 -0.01 -0.03 -0.04 2.99 2.74 2oheA1 ASN 275 H -0.05 0.09 -0.16 -0.55 8.53 7.87 2oheA1 ASN 275 HA -0.01 -0.02 0.21 -0.75 4.76 4.18 2oheA1 ASN 275 HB2 -0.03 -0.09 -0.30 -0.04 2.88 2.43 2oheA1 ASN 275 HB3 -0.01 0.21 0.03 -0.04 2.79 2.98 2oheA1 ASN 275 HD21 0.00 -0.02 0.01 -0.04 7.03 6.98 2oheA1 ASN 275 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.70 2oheA1 GLU 276 H 0.01 0.30 -0.92 -0.55 8.60 7.44 2oheA1 GLU 276 HA 0.01 0.20 0.94 -0.75 4.29 4.69 2oheA1 GLU 276 HB2 0.05 0.10 -0.05 -0.04 2.09 2.15 2oheA1 GLU 276 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.90 2oheA1 GLU 276 HG2 0.03 0.04 -0.16 -0.04 2.34 2.21 2oheA1 GLU 276 HG3 0.02 0.16 -0.16 -0.04 2.34 2.33 2oheA1 VAL 277 H -0.03 0.21 0.05 -0.55 8.24 7.93 2oheA1 VAL 277 HA -0.16 0.15 0.73 -0.75 4.13 4.10 2oheA1 VAL 277 HB -0.04 0.04 0.16 -0.04 2.12 2.24 2oheA1 VAL 277 HG13 -0.19 -0.01 -0.13 -0.04 0.97 0.60 2oheA1 VAL 277 HG23 -0.00 -0.00 -0.20 -0.04 0.95 0.71 2oheA1 ARG 278 H -0.19 0.32 0.24 -0.55 8.46 8.28 2oheA1 ARG 278 HA -0.46 0.22 0.89 -0.75 4.34 4.23 2oheA1 ARG 278 HB2 0.11 -0.05 0.05 -0.04 1.90 1.96 2oheA1 ARG 278 HB3 -0.09 0.06 0.10 -0.04 1.80 1.84 2oheA1 ARG 278 HG2 0.04 0.05 -0.04 -0.04 1.67 1.67 2oheA1 ARG 278 HG3 -0.03 -0.07 -0.36 -0.04 1.67 1.17 2oheA1 ARG 278 HD2 0.15 0.06 -0.06 -0.04 3.22 3.32 2oheA1 ARG 278 HD3 0.20 -0.05 0.01 -0.04 3.22 3.33 2oheA1 TYR 279 H -0.24 0.35 0.28 -0.55 8.29 8.13 2oheA1 TYR 279 HA 0.08 0.26 0.95 -0.75 4.56 5.10 2oheA1 TYR 279 HB2 -0.17 0.06 -0.06 -0.04 3.06 2.84 2oheA1 TYR 279 HB3 -0.11 -0.07 -0.11 -0.04 2.98 2.65 2oheA1 TYR 279 HD2 -0.09 0.05 -0.12 -0.04 7.15 6.95 2oheA1 TYR 279 HE2 -0.01 -0.02 -0.12 -0.04 6.85 6.67 2oheA1 VAL 280 H 0.20 0.36 0.22 -0.55 8.24 8.47 2oheA1 VAL 280 HA -0.03 0.22 0.87 -0.75 4.13 4.43 2oheA1 VAL 280 HB 0.07 -0.04 0.06 -0.04 2.12 2.18 2oheA1 VAL 280 HG13 -0.05 -0.01 -0.38 -0.04 0.97 0.50 2oheA1 VAL 280 HG23 -0.32 -0.01 -0.36 -0.04 0.95 0.21 2oheA1 ALA 281 H -0.02 0.66 0.26 -0.55 8.40 8.76 2oheA1 ALA 281 HA -0.07 0.26 0.93 -0.75 4.34 4.70 2oheA1 ALA 281 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.38 2oheA1 LEU 282 H -0.01 0.56 0.35 -0.55 8.37 8.72 2oheA1 LEU 282 HA 0.12 0.45 1.10 -0.75 4.35 5.26 2oheA1 LEU 282 HB2 0.12 -0.02 0.08 -0.04 1.64 1.78 2oheA1 LEU 282 HB3 0.08 -0.04 -0.08 -0.04 1.64 1.56 2oheA1 LEU 282 HG 0.06 0.05 -0.13 -0.04 1.64 1.58 2oheA1 LEU 282 HD13 0.19 -0.04 -0.45 -0.04 0.93 0.60 2oheA1 LEU 282 HD23 -0.25 -0.03 -0.13 -0.04 0.89 0.43 2oheA1 LYS 283 H 0.19 0.39 0.35 -0.55 8.42 8.79 2oheA1 LYS 283 HA 0.11 0.09 0.77 -0.75 4.32 4.54 2oheA1 LYS 283 HB2 0.05 0.08 0.12 -0.04 1.87 2.08 2oheA1 LYS 283 HB3 0.05 0.04 -0.02 -0.04 1.79 1.82 2oheA1 LYS 283 HG2 0.12 0.01 0.02 -0.04 1.46 1.57 2oheA1 LYS 283 HG3 0.08 0.06 -0.10 -0.04 1.46 1.46 2oheA1 LYS 283 HD2 0.06 0.00 -0.10 -0.04 1.69 1.61 2oheA1 LYS 283 HD3 0.05 -0.03 -0.32 -0.04 1.68 1.34 2oheA1 LYS 283 HE2 0.08 -0.01 -0.10 -0.04 2.99 2.92 2oheA1 LYS 283 HE3 0.06 -0.03 -0.11 -0.04 2.99 2.87 2oheA1 ARG 284 H 0.02 0.12 0.21 -0.55 8.46 8.26 2oheA1 ARG 284 HA -0.26 0.23 0.64 -0.75 4.34 4.19 2oheA1 ARG 284 HB2 -0.05 -0.03 0.08 -0.04 1.90 1.86 2oheA1 ARG 284 HB3 -0.14 0.05 0.06 -0.04 1.80 1.73 2oheA1 ARG 284 HG2 -0.19 0.01 0.02 -0.04 1.67 1.47 2oheA1 ARG 284 HG3 -0.02 -0.04 0.10 -0.04 1.67 1.67 2oheA1 ARG 284 HD2 -0.03 0.01 0.04 -0.04 3.22 3.19 2oheA1 ARG 284 HD3 -0.06 0.02 0.01 -0.04 3.22 3.14 2oheA1 VAL 285 H -0.14 0.60 0.27 -0.55 8.24 8.43 2oheA1 VAL 285 HA 0.00 0.10 0.87 -0.75 4.13 4.35 2oheA1 VAL 285 HB -0.14 -0.01 -0.08 -0.04 2.12 1.85 2oheA1 VAL 285 HG13 -0.10 -0.01 -0.21 -0.04 0.97 0.61 2oheA1 VAL 285 HG23 0.18 0.04 -0.37 -0.04 0.95 0.76 2oheA1 LYS 286 H -0.02 0.09 0.02 -0.55 8.42 7.96 2oheA1 LYS 286 HA -0.05 0.17 0.56 -0.75 4.32 4.25 2oheA1 LYS 286 HB2 -0.02 0.03 0.03 -0.04 1.87 1.87 2oheA1 LYS 286 HB3 -0.01 -0.07 0.17 -0.04 1.79 1.84 2oheA1 LYS 286 HG2 -0.00 -0.00 -0.00 -0.04 1.46 1.41 2oheA1 LYS 286 HG3 -0.00 -0.04 -0.03 -0.04 1.46 1.34 2oheA1 LYS 286 HD2 -0.02 0.06 -0.25 -0.04 1.69 1.44 2oheA1 LYS 286 HD3 -0.02 -0.04 -0.06 -0.04 1.68 1.52 2oheA1 LYS 286 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.86 2oheA1 LYS 286 HE3 -0.00 -0.06 -0.06 -0.04 2.99 2.83 2oheA1 ASP 287 H -0.00 0.05 0.03 -0.55 8.40 7.94 2oheA1 ASP 287 HA 0.01 0.07 0.27 -0.75 4.63 4.23 2oheA1 ASP 287 HB2 0.06 0.05 -0.04 -0.04 2.71 2.73 2oheA1 ASP 287 HB3 0.03 0.01 0.09 -0.04 2.70 2.78 2oheA1 ILE 288 H -0.06 -0.02 -0.27 -0.55 8.25 7.36 2oheA1 ILE 288 HA -0.01 -0.01 0.36 -0.75 4.18 3.77 2oheA1 ILE 288 HB -0.46 0.01 0.04 -0.04 1.89 1.44 2oheA1 ILE 288 HG12 -0.11 -0.07 -0.05 -0.04 1.49 1.23 2oheA1 ILE 288 HG13 -0.38 0.01 -0.07 -0.04 1.21 0.74 2oheA1 ILE 288 HG23 -0.49 -0.01 -0.15 -0.04 0.93 0.24 2oheA1 ILE 288 HD13 0.25 0.00 -0.09 -0.04 0.88 1.00 2oheA1 ILE 289 H -0.01 0.16 0.23 -0.55 8.25 8.08 2oheA1 ILE 289 HA -0.04 -0.02 0.14 -0.75 4.18 3.50 2oheA1 ILE 289 HB -0.08 0.45 0.30 -0.04 1.89 2.52 2oheA1 ILE 289 HG12 -0.16 -0.03 -0.12 -0.04 1.49 1.13 2oheA1 ILE 289 HG13 -0.29 -0.08 -0.42 -0.04 1.21 0.37 2oheA1 ILE 289 HG23 0.04 -0.03 -0.01 -0.04 0.93 0.89 2oheA1 ILE 289 HD13 -0.10 -0.02 -0.11 -0.04 0.88 0.61