============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. HIS 4 0.900 34.587 231.481 181.632 -99.200 -91.000 TYR 5 0.840 32.341 230.669 188.820 -99.200 -91.000 TYR 21 0.840 42.822 221.129 199.011 -99.200 -91.000 TYR 22 0.840 43.373 217.166 196.032 -99.200 -91.000 PHE 33 1.000 27.142 226.199 190.068 -99.200 -91.000 HIS 53 0.900 45.569 196.088 202.374 -99.200 -91.000 PHE 62 1.000 38.656 199.399 192.552 -99.200 -91.000 PHE 63 1.000 46.191 196.115 196.599 -99.200 -91.000 PHE 65 1.000 42.660 206.067 191.683 -99.200 -91.000 HIS 68 0.900 48.413 207.869 194.332 -99.200 -91.000 TYR 73 0.840 42.048 209.833 203.114 -99.200 -91.000 TYR 81 0.840 43.184 221.954 212.685 -99.200 -91.000 HIS 91 0.900 40.819 204.512 215.972 -99.200 -91.000 PHE 96 1.000 42.898 191.942 215.250 -99.200 -91.000 PHE 100 1.000 32.985 185.172 212.903 -99.200 -91.000 TRP 119 1.040 46.600 183.487 210.659 -99.200 -91.000 TRP6 119 1.020 44.322 183.763 210.074 -99.200 -91.000 TYR 120 0.840 47.726 189.787 215.196 -99.200 -91.000 TYR 131 0.840 35.158 192.664 226.566 -99.200 -91.000 PHE 137 1.000 37.241 178.121 212.723 -99.200 -91.000 PHE 141 1.000 47.015 194.653 213.262 -99.200 -91.000 HIS 147 0.900 38.319 204.227 212.252 -99.200 -91.000 TYR 151 0.840 28.986 216.944 207.576 -99.200 -91.000 PHE 152 1.000 32.587 216.340 211.435 -99.200 -91.000 TYR 157 0.840 39.700 216.737 200.193 -99.200 -91.000 PHE 169 1.000 27.868 230.039 193.641 -99.200 -91.000 HIS 171 0.900 20.877 225.267 200.633 -99.200 -91.000 HIS 176 0.900 20.439 220.192 179.145 -99.200 -91.000 PHE 185 1.000 24.307 226.789 177.900 -99.200 -91.000 TRP 194 1.040 28.112 231.469 179.307 -99.200 -91.000 TRP6 194 1.020 27.760 230.383 177.234 -99.200 -91.000 HIS 197 0.900 38.883 222.147 181.283 -99.200 -91.000 TRP 205 1.040 20.413 211.051 193.122 -99.200 -91.000 TRP6 205 1.020 21.654 210.970 195.142 -99.200 -91.000 PHE 209 1.000 24.269 216.556 185.684 -99.200 -91.000 PHE 210 1.000 28.522 209.140 183.047 -99.200 -91.000 PHE 219 1.000 26.808 206.447 187.642 -99.200 -91.000 TRP 230 1.040 26.271 206.928 222.933 -99.200 -91.000 TRP6 230 1.020 27.940 208.560 222.526 -99.200 -91.000 TYR 241 0.840 35.337 193.840 206.069 -99.200 -91.000 HIS 242 0.900 32.628 186.854 208.791 -99.200 -91.000 TYR 246 0.840 30.756 198.797 207.920 -99.200 -91.000 TRP 266 1.040 16.760 204.499 192.791 -99.200 -91.000 TRP6 266 1.020 18.426 206.020 192.047 -99.200 -91.000 PHE 297 1.000 16.712 205.468 213.260 -99.200 -91.000 TRP 298 1.040 24.125 206.316 208.989 -99.200 -91.000 TRP6 298 1.020 24.971 205.876 211.158 -99.200 -91.000 TYR 311 0.840 31.479 204.377 184.404 -99.200 -91.000 HIS 315 0.900 31.407 212.988 176.068 -99.200 -91.000 PHE 323 1.000 30.774 212.403 182.349 -99.200 -91.000 HIS 327 0.900 34.587 207.520 193.213 -99.200 -91.000 PHE 328 1.000 28.968 198.455 195.478 -99.200 -91.000 TRP 355 1.040 46.480 204.163 188.953 -99.200 -91.000 TRP6 355 1.020 47.783 205.695 190.199 -99.200 -91.000 HIS 357 0.900 42.439 200.156 179.991 -99.200 -91.000 PHE 359 1.000 39.852 203.728 188.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3if9A1 MET 1 HA 0.31 -0.11 0.17 -0.75 4.52 4.13 3if9A1 MET 1 HB2 -0.13 -0.05 -0.00 -0.04 2.15 1.92 3if9A1 MET 1 HB3 0.00 0.01 -0.04 -0.04 2.03 1.96 3if9A1 MET 1 HG2 0.08 0.21 -0.17 -0.04 2.63 2.71 3if9A1 MET 1 HG3 -0.48 -0.09 -0.07 -0.04 2.56 1.88 3if9A1 MET 1 HE3 -0.28 -0.03 -0.08 -0.04 2.10 1.66 3if9A1 LYS 2 H 0.29 0.06 0.03 -0.55 8.42 8.24 3if9A1 LYS 2 HA 0.03 0.16 0.77 -0.75 4.32 4.53 3if9A1 LYS 2 HB2 -0.34 0.04 0.07 -0.04 1.87 1.60 3if9A1 LYS 2 HB3 -0.21 -0.10 0.12 -0.04 1.79 1.56 3if9A1 LYS 2 HG2 -0.03 -0.05 0.06 -0.04 1.46 1.39 3if9A1 LYS 2 HG3 0.04 0.07 -0.11 -0.04 1.46 1.42 3if9A1 LYS 2 HD2 0.04 0.02 0.00 -0.04 1.69 1.71 3if9A1 LYS 2 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 3if9A1 LYS 2 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.95 3if9A1 LYS 2 HE3 0.13 0.03 -0.06 -0.04 2.99 3.05 3if9A1 ARG 3 H 0.01 0.08 0.17 -0.55 8.46 8.17 3if9A1 ARG 3 HA 0.15 0.22 0.57 -0.75 4.34 4.52 3if9A1 ARG 3 HB2 0.07 -0.04 0.17 -0.04 1.90 2.06 3if9A1 ARG 3 HB3 0.21 -0.04 0.04 -0.04 1.80 1.97 3if9A1 ARG 3 HG2 0.10 0.10 0.01 -0.04 1.67 1.85 3if9A1 ARG 3 HG3 0.05 -0.00 0.06 -0.04 1.67 1.74 3if9A1 ARG 3 HD2 0.16 -0.02 0.01 -0.04 3.22 3.32 3if9A1 ARG 3 HD3 0.07 0.01 0.01 -0.04 3.22 3.27 3if9A1 HIS 4 H -0.01 0.09 0.02 -0.55 8.41 7.97 3if9A1 HIS 4 HA 0.19 0.38 0.92 -0.75 4.63 5.37 3if9A1 HIS 4 HB2 0.04 -0.07 -0.14 -0.04 3.26 3.05 3if9A1 HIS 4 HB3 -0.03 -0.03 -0.01 -0.04 3.20 3.09 3if9A1 HIS 4 HD2 0.16 -0.06 -0.15 -0.04 6.97 6.87 3if9A1 HIS 4 HE1 0.07 -0.04 -0.17 -0.04 7.75 7.57 3if9A1 TYR 5 H -0.25 0.63 0.33 -0.55 8.29 8.45 3if9A1 TYR 5 HA 0.09 0.11 0.52 -0.75 4.56 4.52 3if9A1 TYR 5 HB2 0.03 -0.03 -0.06 -0.04 3.06 2.96 3if9A1 TYR 5 HB3 0.05 0.16 0.09 -0.04 2.98 3.23 3if9A1 TYR 5 HD2 0.10 -0.00 -0.30 -0.04 7.15 6.91 3if9A1 TYR 5 HE2 0.14 0.06 -0.11 -0.04 6.85 6.90 3if9A1 GLU 6 H 0.20 0.45 0.29 -0.55 8.60 8.99 3if9A1 GLU 6 HA 0.17 -0.00 0.63 -0.75 4.29 4.34 3if9A1 GLU 6 HB2 0.13 0.04 0.11 -0.04 2.09 2.32 3if9A1 GLU 6 HB3 0.15 0.03 0.07 -0.04 1.99 2.20 3if9A1 GLU 6 HG2 0.17 0.01 0.06 -0.04 2.34 2.54 3if9A1 GLU 6 HG3 0.17 -0.02 0.10 -0.04 2.34 2.55 3if9A1 ALA 7 H 0.13 0.46 0.08 -0.55 8.40 8.53 3if9A1 ALA 7 HA 0.11 0.20 0.68 -0.75 4.34 4.58 3if9A1 ALA 7 HB3 0.04 0.01 -0.16 -0.04 1.41 1.26 3if9A1 VAL 8 H 0.04 0.54 0.22 -0.55 8.24 8.48 3if9A1 VAL 8 HA -0.00 0.30 1.01 -0.75 4.13 4.68 3if9A1 VAL 8 HB 0.03 0.03 0.06 -0.04 2.12 2.19 3if9A1 VAL 8 HG13 0.15 -0.03 -0.28 -0.04 0.97 0.78 3if9A1 VAL 8 HG23 0.14 0.00 -0.27 -0.04 0.95 0.79 3if9A1 VAL 9 H -0.02 0.76 0.38 -0.55 8.24 8.81 3if9A1 VAL 9 HA -0.05 0.13 0.97 -0.75 4.13 4.43 3if9A1 VAL 9 HB -0.05 -0.03 0.12 -0.04 2.12 2.12 3if9A1 VAL 9 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.77 3if9A1 VAL 9 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.66 3if9A1 ILE 10 H -0.10 0.89 0.36 -0.55 8.25 8.85 3if9A1 ILE 10 HA 0.02 0.16 0.92 -0.75 4.18 4.53 3if9A1 ILE 10 HB -0.36 -0.06 0.28 -0.04 1.89 1.70 3if9A1 ILE 10 HG12 -0.13 0.03 -0.12 -0.04 1.49 1.23 3if9A1 ILE 10 HG13 -0.16 0.05 -0.22 -0.04 1.21 0.84 3if9A1 ILE 10 HG23 -0.34 -0.02 -0.10 -0.04 0.93 0.43 3if9A1 ILE 10 HD13 -0.49 -0.00 -0.14 -0.04 0.88 0.20 3if9A1 GLY 11 H 0.04 0.77 0.24 -0.55 8.43 8.93 3if9A1 GLY 11 HA2 0.05 -0.15 0.46 -0.51 4.01 3.85 3if9A1 GLY 11 HA3 0.05 0.32 0.78 -0.51 4.01 4.66 3if9A1 GLY 12 H 0.02 0.04 0.09 -0.55 8.43 8.03 3if9A1 GLY 12 HA2 -0.02 0.29 0.74 -0.51 4.01 4.51 3if9A1 GLY 12 HA3 -0.02 0.05 0.25 -0.51 4.01 3.77 3if9A1 GLY 13 H 0.04 0.17 -0.16 -0.55 8.43 7.93 3if9A1 GLY 13 HA2 0.04 0.07 0.73 -0.51 4.01 4.34 3if9A1 GLY 13 HA3 0.06 -0.04 0.36 -0.51 4.01 3.89 3if9A1 ILE 14 H 0.02 0.09 0.10 -0.55 8.25 7.92 3if9A1 ILE 14 HA -0.01 0.18 0.35 -0.75 4.18 3.95 3if9A1 ILE 14 HB 0.02 0.02 0.06 -0.04 1.89 1.95 3if9A1 ILE 14 HG12 0.04 0.01 -0.11 -0.04 1.49 1.39 3if9A1 ILE 14 HG13 0.10 0.04 -0.11 -0.04 1.21 1.19 3if9A1 ILE 14 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 3if9A1 ILE 14 HD13 0.11 0.03 -0.04 -0.04 0.88 0.94 3if9A1 ILE 15 H -0.03 -0.04 -0.17 -0.55 8.25 7.46 3if9A1 ILE 15 HA -0.11 0.13 0.32 -0.75 4.18 3.77 3if9A1 ILE 15 HB 0.02 -0.08 0.09 -0.04 1.89 1.88 3if9A1 ILE 15 HG12 -0.09 -0.16 0.04 -0.04 1.49 1.24 3if9A1 ILE 15 HG13 -0.08 -0.02 -0.00 -0.04 1.21 1.07 3if9A1 ILE 15 HG23 0.06 0.07 -0.12 -0.04 0.93 0.90 3if9A1 ILE 15 HD13 -0.55 0.02 -0.07 -0.04 0.88 0.23 3if9A1 GLY 16 H -0.01 -0.04 -0.19 -0.55 8.43 7.66 3if9A1 GLY 16 HA2 -0.03 0.05 0.32 -0.51 4.01 3.84 3if9A1 GLY 16 HA3 -0.02 0.37 0.26 -0.51 4.01 4.11 3if9A1 SER 17 H -0.07 0.38 -0.32 -0.55 8.46 7.91 3if9A1 SER 17 HA -0.08 0.04 0.33 -0.75 4.49 4.03 3if9A1 SER 17 HB2 -0.09 0.04 0.06 -0.04 3.95 3.92 3if9A1 SER 17 HB3 -0.03 -0.01 -0.05 -0.04 3.93 3.80 3if9A1 ALA 18 H -0.32 0.54 -0.16 -0.55 8.40 7.91 3if9A1 ALA 18 HA -1.34 0.04 0.41 -0.75 4.34 2.70 3if9A1 ALA 18 HB3 -0.39 0.00 0.03 -0.04 1.41 1.02 3if9A1 ILE 19 H -0.08 0.49 -0.14 -0.55 8.25 7.97 3if9A1 ILE 19 HA 0.08 0.05 0.32 -0.75 4.18 3.88 3if9A1 ILE 19 HB -0.03 0.12 0.07 -0.04 1.89 2.02 3if9A1 ILE 19 HG12 0.02 0.00 -0.08 -0.04 1.49 1.39 3if9A1 ILE 19 HG13 -0.01 0.09 -0.01 -0.04 1.21 1.23 3if9A1 ILE 19 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.67 3if9A1 ILE 19 HD13 0.02 -0.04 -0.22 -0.04 0.88 0.60 3if9A1 ALA 20 H -0.06 0.52 -0.25 -0.55 8.40 8.07 3if9A1 ALA 20 HA -0.04 0.00 0.19 -0.75 4.34 3.74 3if9A1 ALA 20 HB3 -0.06 0.01 -0.05 -0.04 1.41 1.27 3if9A1 TYR 21 H 0.00 0.57 -0.18 -0.55 8.29 8.13 3if9A1 TYR 21 HA -0.10 0.03 0.44 -0.75 4.56 4.18 3if9A1 TYR 21 HB2 -0.02 0.08 0.09 -0.04 3.06 3.17 3if9A1 TYR 21 HB3 -0.34 0.09 0.17 -0.04 2.98 2.85 3if9A1 TYR 21 HD2 -0.61 -0.00 -0.13 -0.04 7.15 6.36 3if9A1 TYR 21 HE2 -0.19 0.01 -0.11 -0.04 6.85 6.52 3if9A1 TYR 22 H -0.05 0.65 -0.15 -0.55 8.29 8.18 3if9A1 TYR 22 HA -0.35 0.01 0.27 -0.75 4.56 3.74 3if9A1 TYR 22 HB2 -0.06 0.09 -0.02 -0.04 3.06 3.03 3if9A1 TYR 22 HB3 -0.06 -0.04 -0.06 -0.04 2.98 2.78 3if9A1 TYR 22 HD2 -0.07 0.02 -0.19 -0.04 7.15 6.87 3if9A1 TYR 22 HE2 0.07 -0.06 -0.04 -0.04 6.85 6.78 3if9A1 LEU 23 H -0.01 0.55 -0.24 -0.55 8.37 8.13 3if9A1 LEU 23 HA -0.01 0.06 0.57 -0.75 4.35 4.21 3if9A1 LEU 23 HB2 -0.02 0.07 0.01 -0.04 1.64 1.65 3if9A1 LEU 23 HB3 -0.02 -0.03 -0.13 -0.04 1.64 1.42 3if9A1 LEU 23 HG -0.00 0.02 -0.09 -0.04 1.64 1.53 3if9A1 LEU 23 HD13 -0.02 -0.03 -0.27 -0.04 0.93 0.57 3if9A1 LEU 23 HD23 -0.04 0.00 -0.10 -0.04 0.89 0.71 3if9A1 ALA 24 H -0.08 0.52 -0.13 -0.55 8.40 8.16 3if9A1 ALA 24 HA -0.03 0.14 0.39 -0.75 4.34 4.08 3if9A1 ALA 24 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 3if9A1 LYS 25 H -0.24 0.39 -0.29 -0.55 8.42 7.72 3if9A1 LYS 25 HA -0.14 0.08 0.52 -0.75 4.32 4.03 3if9A1 LYS 25 HB2 -0.56 0.10 0.06 -0.04 1.87 1.43 3if9A1 LYS 25 HB3 -0.15 0.03 -0.03 -0.04 1.79 1.61 3if9A1 LYS 25 HG2 -0.09 -0.02 0.00 -0.04 1.46 1.31 3if9A1 LYS 25 HG3 -0.19 0.02 0.03 -0.04 1.46 1.28 3if9A1 LYS 25 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.53 3if9A1 LYS 25 HD3 -0.60 -0.01 -0.08 -0.04 1.68 0.94 3if9A1 LYS 25 HE2 0.05 0.04 -0.05 -0.04 2.99 2.98 3if9A1 LYS 25 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 3if9A1 GLU 26 H -0.06 0.27 -0.37 -0.55 8.60 7.90 3if9A1 GLU 26 HA -0.02 0.05 0.50 -0.75 4.29 4.07 3if9A1 GLU 26 HB2 -0.01 0.08 0.09 -0.04 2.09 2.20 3if9A1 GLU 26 HB3 -0.01 -0.05 0.14 -0.04 1.99 2.03 3if9A1 GLU 26 HG2 -0.01 0.07 0.06 -0.04 2.34 2.42 3if9A1 GLU 26 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 3if9A1 ASN 27 H -0.03 0.31 -1.04 -0.55 8.53 7.22 3if9A1 ASN 27 HA -0.01 0.19 0.26 -0.75 4.76 4.45 3if9A1 ASN 27 HB2 -0.00 0.01 -0.20 -0.04 2.88 2.64 3if9A1 ASN 27 HB3 0.01 0.02 0.05 -0.04 2.79 2.82 3if9A1 ASN 27 HD21 0.01 -0.06 0.05 -0.04 7.03 6.99 3if9A1 ASN 27 HD22 0.01 -0.03 0.06 -0.04 7.74 7.73 3if9A1 LYS 28 H -0.00 0.33 -0.43 -0.55 8.42 7.77 3if9A1 LYS 28 HA 0.04 0.05 0.70 -0.75 4.32 4.35 3if9A1 LYS 28 HB2 0.00 0.07 -0.09 -0.04 1.87 1.81 3if9A1 LYS 28 HB3 0.04 -0.09 -0.24 -0.04 1.79 1.45 3if9A1 LYS 28 HG2 0.01 0.12 -0.11 -0.04 1.46 1.44 3if9A1 LYS 28 HG3 -0.01 -0.02 -0.09 -0.04 1.46 1.30 3if9A1 LYS 28 HD2 0.05 -0.05 -0.14 -0.04 1.69 1.51 3if9A1 LYS 28 HD3 0.06 -0.03 -0.00 -0.04 1.68 1.66 3if9A1 LYS 28 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 3if9A1 LYS 28 HE3 -0.03 0.03 -0.12 -0.04 2.99 2.83 3if9A1 ASN 29 H 0.08 0.11 0.10 -0.55 8.53 8.27 3if9A1 ASN 29 HA 0.10 0.17 0.49 -0.75 4.76 4.76 3if9A1 ASN 29 HB2 0.09 0.11 0.12 -0.04 2.88 3.16 3if9A1 ASN 29 HB3 0.13 -0.14 0.24 -0.04 2.79 2.99 3if9A1 ASN 29 HD21 0.24 0.01 -0.00 -0.04 7.03 7.24 3if9A1 ASN 29 HD22 0.16 0.11 0.05 -0.04 7.74 8.02 3if9A1 THR 30 H 0.07 0.29 0.23 -0.55 8.28 8.32 3if9A1 THR 30 HA 0.03 0.21 0.78 -0.75 4.39 4.65 3if9A1 THR 30 HB -0.03 -0.01 0.00 -0.04 4.32 4.24 3if9A1 THR 30 HG23 -0.06 -0.03 -0.21 -0.04 1.22 0.88 3if9A1 ALA 31 H -0.19 0.52 0.37 -0.55 8.40 8.56 3if9A1 ALA 31 HA -0.37 0.20 0.84 -0.75 4.34 4.25 3if9A1 ALA 31 HB3 -1.03 0.01 0.02 -0.04 1.41 0.37 3if9A1 LEU 32 H -0.34 0.78 0.35 -0.55 8.37 8.62 3if9A1 LEU 32 HA -0.12 0.24 1.10 -0.75 4.35 4.81 3if9A1 LEU 32 HB2 -0.12 -0.02 -0.14 -0.04 1.64 1.32 3if9A1 LEU 32 HB3 -0.16 -0.04 0.02 -0.04 1.64 1.42 3if9A1 LEU 32 HG -0.05 0.14 -0.15 -0.04 1.64 1.54 3if9A1 LEU 32 HD13 -0.07 -0.02 -0.26 -0.04 0.93 0.54 3if9A1 LEU 32 HD23 -0.06 -0.05 -0.54 -0.04 0.89 0.19 3if9A1 PHE 33 H 0.12 0.58 0.30 -0.55 8.34 8.78 3if9A1 PHE 33 HA 0.08 0.33 1.00 -0.75 4.62 5.27 3if9A1 PHE 33 HB2 -0.03 -0.14 0.08 -0.04 3.15 3.02 3if9A1 PHE 33 HB3 0.00 0.26 -0.02 -0.04 3.06 3.26 3if9A1 PHE 33 HD2 -0.05 0.03 -0.12 -0.04 7.28 7.10 3if9A1 PHE 33 HE2 -0.29 0.03 -0.16 -0.04 7.38 6.91 3if9A1 PHE 33 HZ -0.14 0.07 -0.17 -0.04 7.32 7.04 3if9A1 GLU 34 H 0.10 0.79 0.26 -0.55 8.60 9.20 3if9A1 GLU 34 HA 0.03 -0.08 0.78 -0.75 4.29 4.27 3if9A1 GLU 34 HB2 -0.02 -0.07 -0.21 -0.04 2.09 1.76 3if9A1 GLU 34 HB3 -0.04 0.15 -0.14 -0.04 1.99 1.92 3if9A1 GLU 34 HG2 -0.06 0.01 -0.58 -0.04 2.34 1.67 3if9A1 GLU 34 HG3 -0.09 0.14 -0.72 -0.04 2.34 1.63 3if9A1 SER 35 H -0.02 0.03 0.04 -0.55 8.46 7.96 3if9A1 SER 35 HA 0.01 0.13 0.12 -0.75 4.49 3.99 3if9A1 SER 35 HB2 -0.13 -0.14 0.09 -0.04 3.95 3.73 3if9A1 SER 35 HB3 -0.08 0.10 -0.05 -0.04 3.93 3.86 3if9A1 GLY 36 H -0.08 -0.06 -0.11 -0.55 8.43 7.64 3if9A1 GLY 36 HA2 -0.01 0.27 0.79 -0.51 4.01 4.56 3if9A1 GLY 36 HA3 -0.05 -0.03 0.38 -0.51 4.01 3.80 3if9A1 THR 37 H -0.05 0.13 0.12 -0.55 8.28 7.93 3if9A1 THR 37 HA -0.19 0.24 0.92 -0.75 4.39 4.61 3if9A1 THR 37 HB -0.00 0.07 0.09 -0.04 4.32 4.44 3if9A1 THR 37 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 3if9A1 MET 38 H -0.06 0.20 0.10 -0.55 8.47 8.17 3if9A1 MET 38 HA -0.04 0.07 0.48 -0.75 4.52 4.28 3if9A1 MET 38 HB2 -0.06 0.02 0.06 -0.04 2.15 2.14 3if9A1 MET 38 HB3 -0.08 0.06 -0.02 -0.04 2.03 1.95 3if9A1 MET 38 HG2 -0.08 -0.02 0.05 -0.04 2.63 2.55 3if9A1 MET 38 HG3 -0.08 0.08 -0.02 -0.04 2.56 2.50 3if9A1 MET 38 HE3 -0.06 0.07 -0.02 -0.04 2.10 2.04 3if9A1 GLY 39 H 0.01 0.55 0.32 -0.55 8.43 8.76 3if9A1 GLY 39 HA2 0.05 -0.20 0.33 -0.51 4.01 3.68 3if9A1 GLY 39 HA3 0.08 0.16 0.25 -0.51 4.01 4.00 3if9A1 GLY 40 H 0.04 0.35 -0.36 -0.55 8.43 7.91 3if9A1 GLY 40 HA2 -0.00 0.17 0.19 -0.51 4.01 3.85 3if9A1 GLY 40 HA3 0.01 -0.00 0.24 -0.51 4.01 3.75 3if9A1 ARG 41 H 0.08 -0.12 -0.45 -0.55 8.46 7.42 3if9A1 ARG 41 HA 0.13 0.41 1.03 -0.75 4.34 5.16 3if9A1 ARG 41 HB2 0.24 -0.15 0.17 -0.04 1.90 2.12 3if9A1 ARG 41 HB3 0.45 0.03 0.23 -0.04 1.80 2.46 3if9A1 ARG 41 HG2 -0.01 -0.09 -0.21 -0.04 1.67 1.32 3if9A1 ARG 41 HG3 -0.18 -0.00 -0.00 -0.04 1.67 1.44 3if9A1 ARG 41 HD2 0.19 0.03 0.05 -0.04 3.22 3.45 3if9A1 ARG 41 HD3 0.03 0.19 -0.11 -0.04 3.22 3.29 3if9A1 THR 42 H 0.27 0.12 0.18 -0.55 8.28 8.31 3if9A1 THR 42 HA 0.14 0.13 0.31 -0.75 4.39 4.21 3if9A1 THR 42 HB 0.12 -0.12 0.14 -0.04 4.32 4.41 3if9A1 THR 42 HG23 0.05 0.03 -0.14 -0.04 1.22 1.11 3if9A1 THR 43 H 0.11 -0.06 -0.16 -0.55 8.28 7.62 3if9A1 THR 43 HA 0.06 0.05 0.47 -0.75 4.39 4.21 3if9A1 THR 43 HB 0.07 0.03 0.01 -0.04 4.32 4.39 3if9A1 THR 43 HG23 0.03 0.05 -0.18 -0.04 1.22 1.08 3if9A1 SER 44 H 0.06 0.33 -0.31 -0.55 8.46 8.00 3if9A1 SER 44 HA -0.04 -0.01 0.57 -0.75 4.49 4.26 3if9A1 SER 44 HB2 -0.03 0.12 0.02 -0.04 3.95 4.02 3if9A1 SER 44 HB3 -0.19 -0.00 -0.05 -0.04 3.93 3.65 3if9A1 ALA 45 H 0.09 0.17 -0.21 -0.55 8.40 7.90 3if9A1 ALA 45 HA 0.21 0.11 0.37 -0.75 4.34 4.28 3if9A1 ALA 45 HB3 0.27 0.03 -0.10 -0.04 1.41 1.56 3if9A1 ALA 46 H 0.08 0.14 -0.58 -0.55 8.40 7.50 3if9A1 ALA 46 HA 0.13 0.02 0.12 -0.75 4.34 3.86 3if9A1 ALA 46 HB3 0.04 -0.02 0.03 -0.04 1.41 1.43 3if9A1 ALA 47 H 0.04 0.07 0.13 -0.55 8.40 8.09 3if9A1 ALA 47 HA 0.11 0.19 0.54 -0.75 4.34 4.43 3if9A1 ALA 47 HB3 -0.15 0.00 0.03 -0.04 1.41 1.25 3if9A1 GLY 48 H -0.05 -0.03 -0.03 -0.55 8.43 7.78 3if9A1 GLY 48 HA2 -0.03 -0.11 0.18 -0.51 4.01 3.54 3if9A1 GLY 48 HA3 -0.00 0.48 0.55 -0.51 4.01 4.52 3if9A1 MET 49 H -0.13 -0.01 -0.14 -0.55 8.47 7.64 3if9A1 MET 49 HA -0.02 0.27 0.70 -0.75 4.52 4.73 3if9A1 MET 49 HB2 -0.14 -0.10 0.07 -0.04 2.15 1.93 3if9A1 MET 49 HB3 -0.08 0.04 -0.10 -0.04 2.03 1.85 3if9A1 MET 49 HG2 -0.09 0.14 -0.10 -0.04 2.63 2.53 3if9A1 MET 49 HG3 -0.22 -0.04 -0.12 -0.04 2.56 2.14 3if9A1 MET 49 HE3 -0.84 -0.03 -0.07 -0.04 2.10 1.12 3if9A1 LEU 50 H -0.09 0.85 0.14 -0.55 8.37 8.73 3if9A1 LEU 50 HA -0.12 -0.00 0.69 -0.75 4.35 4.17 3if9A1 LEU 50 HB2 -0.18 0.03 0.15 -0.04 1.64 1.60 3if9A1 LEU 50 HB3 -0.20 -0.01 0.07 -0.04 1.64 1.46 3if9A1 LEU 50 HG -0.27 0.08 -0.19 -0.04 1.64 1.21 3if9A1 LEU 50 HD13 -0.66 0.01 -0.10 -0.04 0.93 0.13 3if9A1 LEU 50 HD23 -0.51 -0.01 -0.31 -0.04 0.89 0.02 3if9A1 SER 51 H -0.07 0.29 -0.32 -0.55 8.46 7.81 3if9A1 SER 51 HA -0.02 0.11 0.53 -0.75 4.49 4.36 3if9A1 SER 51 HB2 -0.08 -0.05 -0.14 -0.04 3.95 3.64 3if9A1 SER 51 HB3 -0.08 0.10 -0.17 -0.04 3.93 3.74 3if9A1 ALA 52 H 0.01 0.28 0.13 -0.55 8.40 8.26 3if9A1 ALA 52 HA -0.16 0.14 0.53 -0.75 4.34 4.10 3if9A1 ALA 52 HB3 -0.39 0.03 -0.05 -0.04 1.41 0.96 3if9A1 HIS 53 H 0.18 0.07 -0.28 -0.55 8.41 7.83 3if9A1 HIS 53 HA 0.25 0.20 0.45 -0.75 4.63 4.78 3if9A1 HIS 53 HB2 0.00 0.01 0.06 -0.04 3.26 3.29 3if9A1 HIS 53 HB3 0.08 0.07 0.12 -0.04 3.20 3.43 3if9A1 HIS 53 HD2 0.16 0.08 -0.06 -0.04 6.97 7.11 3if9A1 HIS 53 HE1 -0.03 0.03 -0.06 -0.04 7.75 7.64 3if9A1 ARG 54 H 0.10 0.51 -0.53 -0.55 8.46 7.99 3if9A1 ARG 54 HA 0.08 0.00 0.85 -0.75 4.34 4.52 3if9A1 ARG 54 HB2 -0.08 0.00 -0.28 -0.04 1.90 1.50 3if9A1 ARG 54 HB3 0.04 0.00 -0.10 -0.04 1.80 1.70 3if9A1 ARG 54 HG2 0.13 0.02 -0.08 -0.04 1.67 1.70 3if9A1 ARG 54 HG3 0.07 -0.02 0.00 -0.04 1.67 1.69 3if9A1 ARG 54 HD2 0.20 0.01 -0.06 -0.04 3.22 3.34 3if9A1 ARG 54 HD3 0.10 0.01 -0.08 -0.04 3.22 3.21 3if9A1 GLU 55 H 0.16 0.21 0.01 -0.55 8.60 8.43 3if9A1 GLU 55 HA 0.12 0.03 0.33 -0.75 4.29 4.02 3if9A1 GLU 55 HB2 0.14 0.02 0.09 -0.04 2.09 2.30 3if9A1 GLU 55 HB3 0.10 0.06 0.17 -0.04 1.99 2.29 3if9A1 GLU 55 HG2 0.11 0.06 -0.02 -0.04 2.34 2.44 3if9A1 GLU 55 HG3 0.16 -0.04 0.01 -0.04 2.34 2.42 3if9A1 CYS 56 H 0.10 0.16 0.05 -0.55 8.50 8.27 3if9A1 CYS 56 HA 0.11 0.05 0.07 -0.75 4.58 4.05 3if9A1 CYS 56 HB2 0.07 0.10 0.16 -0.04 2.97 3.25 3if9A1 CYS 56 HB3 0.10 0.00 0.07 -0.04 2.97 3.10 3if9A1 GLU 57 H 0.12 -0.10 -0.62 -0.55 8.60 7.45 3if9A1 GLU 57 HA 0.06 0.14 -0.01 -0.75 4.29 3.72 3if9A1 GLU 57 HB2 0.19 -0.02 -0.14 -0.04 2.09 2.08 3if9A1 GLU 57 HB3 0.14 0.13 0.05 -0.04 1.99 2.27 3if9A1 GLU 57 HG2 0.07 0.07 0.02 -0.04 2.34 2.47 3if9A1 GLU 57 HG3 0.14 -0.16 0.05 -0.04 2.34 2.32 3if9A1 GLU 58 H 0.04 0.05 0.10 -0.55 8.60 8.24 3if9A1 GLU 58 HA -0.04 0.18 0.65 -0.75 4.29 4.32 3if9A1 GLU 58 HB2 0.02 -0.05 0.08 -0.04 2.09 2.10 3if9A1 GLU 58 HB3 0.00 0.02 -0.03 -0.04 1.99 1.93 3if9A1 GLU 58 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 3if9A1 GLU 58 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 3if9A1 ARG 59 H -0.08 0.20 0.09 -0.55 8.46 8.12 3if9A1 ARG 59 HA -0.23 0.06 0.76 -0.75 4.34 4.19 3if9A1 ARG 59 HB2 -0.13 0.03 0.18 -0.04 1.90 1.94 3if9A1 ARG 59 HB3 -0.10 0.00 0.07 -0.04 1.80 1.73 3if9A1 ARG 59 HG2 -0.39 -0.01 -0.02 -0.04 1.67 1.21 3if9A1 ARG 59 HG3 -1.07 -0.02 -0.06 -0.04 1.67 0.48 3if9A1 ARG 59 HD2 -0.43 0.09 -0.13 -0.04 3.22 2.72 3if9A1 ARG 59 HD3 -0.20 -0.02 0.01 -0.04 3.22 2.97 3if9A1 ASP 60 H 0.16 0.14 0.12 -0.55 8.40 8.27 3if9A1 ASP 60 HA 0.09 0.29 0.76 -0.75 4.63 5.02 3if9A1 ASP 60 HB2 0.10 -0.06 0.15 -0.04 2.71 2.86 3if9A1 ASP 60 HB3 0.07 0.11 -0.19 -0.04 2.70 2.65 3if9A1 ALA 61 H 0.14 0.26 0.13 -0.55 8.40 8.38 3if9A1 ALA 61 HA 0.32 0.08 0.46 -0.75 4.34 4.44 3if9A1 ALA 61 HB3 0.17 0.04 0.01 -0.04 1.41 1.59 3if9A1 PHE 62 H 0.29 0.10 -0.15 -0.55 8.34 8.03 3if9A1 PHE 62 HA 0.24 0.12 0.39 -0.75 4.62 4.62 3if9A1 PHE 62 HB2 0.06 0.06 0.07 -0.04 3.15 3.30 3if9A1 PHE 62 HB3 0.14 -0.02 0.03 -0.04 3.06 3.17 3if9A1 PHE 62 HD2 0.32 0.01 -0.04 -0.04 7.28 7.53 3if9A1 PHE 62 HE2 0.19 0.01 -0.00 -0.04 7.38 7.53 3if9A1 PHE 62 HZ 0.14 -0.08 0.00 -0.04 7.32 7.34 3if9A1 PHE 63 H 0.39 0.05 -0.22 -0.55 8.34 8.00 3if9A1 PHE 63 HA -0.07 0.12 0.52 -0.75 4.62 4.43 3if9A1 PHE 63 HB2 0.07 0.11 0.12 -0.04 3.15 3.41 3if9A1 PHE 63 HB3 0.08 0.03 0.14 -0.04 3.06 3.27 3if9A1 PHE 63 HD2 -0.01 0.05 -0.11 -0.04 7.28 7.17 3if9A1 PHE 63 HE2 -0.19 -0.01 -0.13 -0.04 7.38 7.02 3if9A1 PHE 63 HZ -0.20 -0.02 -0.08 -0.04 7.32 6.99 3if9A1 ASP 64 H 0.33 0.38 -0.15 -0.55 8.40 8.42 3if9A1 ASP 64 HA 0.14 0.05 0.34 -0.75 4.63 4.41 3if9A1 ASP 64 HB2 0.65 0.02 0.08 -0.04 2.71 3.43 3if9A1 ASP 64 HB3 0.49 -0.00 -0.02 -0.04 2.70 3.13 3if9A1 PHE 65 H 0.21 0.50 -0.18 -0.55 8.34 8.31 3if9A1 PHE 65 HA -1.02 0.01 0.40 -0.75 4.62 3.25 3if9A1 PHE 65 HB2 -0.66 0.05 0.09 -0.04 3.15 2.59 3if9A1 PHE 65 HB3 -0.21 0.15 0.06 -0.04 3.06 3.02 3if9A1 PHE 65 HD2 -1.28 -0.01 -0.08 -0.04 7.28 5.87 3if9A1 PHE 65 HE2 -0.31 0.02 -0.12 -0.04 7.38 6.94 3if9A1 PHE 65 HZ -0.18 0.05 -0.45 -0.04 7.32 6.69 3if9A1 ALA 66 H -0.22 0.40 -0.32 -0.55 8.40 7.71 3if9A1 ALA 66 HA -0.38 0.01 0.42 -0.75 4.34 3.63 3if9A1 ALA 66 HB3 -0.40 0.03 0.11 -0.04 1.41 1.11 3if9A1 MET 67 H -0.43 0.70 0.02 -0.55 8.47 8.21 3if9A1 MET 67 HA -0.27 -0.02 0.34 -0.75 4.52 3.81 3if9A1 MET 67 HB2 -0.18 0.11 0.15 -0.04 2.15 2.19 3if9A1 MET 67 HB3 -0.10 -0.02 -0.00 -0.04 2.03 1.86 3if9A1 MET 67 HG2 -1.30 0.10 0.01 -0.04 2.63 1.41 3if9A1 MET 67 HG3 -0.29 -0.01 -0.02 -0.04 2.56 2.19 3if9A1 MET 67 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 3if9A1 HIS 68 H -0.10 0.47 -0.42 -0.55 8.41 7.82 3if9A1 HIS 68 HA -0.05 0.03 0.42 -0.75 4.63 4.28 3if9A1 HIS 68 HB2 0.12 -0.01 0.05 -0.04 3.26 3.38 3if9A1 HIS 68 HB3 -0.45 0.09 0.17 -0.04 3.20 2.97 3if9A1 HIS 68 HD2 -0.76 -0.00 -0.05 -0.04 6.97 6.12 3if9A1 HIS 68 HE1 0.10 0.03 -0.05 -0.04 7.75 7.78 3if9A1 SER 69 H -0.45 0.56 -0.07 -0.55 8.46 7.96 3if9A1 SER 69 HA -0.54 -0.05 0.41 -0.75 4.49 3.56 3if9A1 SER 69 HB2 -0.71 0.09 0.15 -0.04 3.95 3.44 3if9A1 SER 69 HB3 -0.32 0.10 0.02 -0.04 3.93 3.69 3if9A1 GLN 70 H -0.19 0.56 -0.23 -0.55 8.47 8.06 3if9A1 GLN 70 HA 0.06 0.02 0.46 -0.75 4.36 4.15 3if9A1 GLN 70 HB2 -0.12 0.02 0.05 -0.04 2.15 2.05 3if9A1 GLN 70 HB3 -0.09 0.15 0.09 -0.04 2.02 2.12 3if9A1 GLN 70 HG2 -0.04 -0.00 -0.04 -0.04 2.40 2.28 3if9A1 GLN 70 HG3 -0.07 0.02 0.07 -0.04 2.39 2.37 3if9A1 GLN 70 HE21 0.04 -0.12 -0.05 -0.04 6.97 6.80 3if9A1 GLN 70 HE22 -0.03 0.08 -0.05 -0.04 7.69 7.65 3if9A1 ARG 71 H -0.11 0.45 -0.16 -0.55 8.46 8.09 3if9A1 ARG 71 HA -0.02 0.02 0.52 -0.75 4.34 4.10 3if9A1 ARG 71 HB2 -0.04 0.11 0.25 -0.04 1.90 2.19 3if9A1 ARG 71 HB3 -0.03 -0.00 0.00 -0.04 1.80 1.73 3if9A1 ARG 71 HG2 0.01 -0.03 0.06 -0.04 1.67 1.67 3if9A1 ARG 71 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 3if9A1 ARG 71 HD2 0.08 -0.00 0.01 -0.04 3.22 3.27 3if9A1 ARG 71 HD3 0.05 -0.02 0.00 -0.04 3.22 3.21 3if9A1 LEU 72 H -0.25 0.47 -0.17 -0.55 8.37 7.88 3if9A1 LEU 72 HA -0.10 0.02 0.34 -0.75 4.35 3.86 3if9A1 LEU 72 HB2 -0.33 0.13 0.10 -0.04 1.64 1.49 3if9A1 LEU 72 HB3 -0.20 -0.06 0.00 -0.04 1.64 1.35 3if9A1 LEU 72 HG -0.57 0.11 -0.01 -0.04 1.64 1.12 3if9A1 LEU 72 HD13 -0.34 -0.03 -0.19 -0.04 0.93 0.33 3if9A1 LEU 72 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.75 3if9A1 TYR 73 H 0.03 0.40 -0.61 -0.55 8.29 7.56 3if9A1 TYR 73 HA -0.05 -0.01 0.55 -0.75 4.56 4.29 3if9A1 TYR 73 HB2 -0.08 0.30 0.16 -0.04 3.06 3.40 3if9A1 TYR 73 HB3 -0.06 -0.06 0.01 -0.04 2.98 2.82 3if9A1 TYR 73 HD2 -0.09 0.01 0.02 -0.04 7.15 7.06 3if9A1 TYR 73 HE2 -0.06 0.04 -0.01 -0.04 6.85 6.79 3if9A1 LYS 74 H 0.02 0.59 -0.24 -0.55 8.42 8.24 3if9A1 LYS 74 HA 0.02 0.02 0.20 -0.75 4.32 3.81 3if9A1 LYS 74 HB2 0.00 0.13 0.21 -0.04 1.87 2.17 3if9A1 LYS 74 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 3if9A1 LYS 74 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 3if9A1 LYS 74 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.47 3if9A1 LYS 74 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 3if9A1 LYS 74 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 3if9A1 LYS 74 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 3if9A1 LYS 74 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3if9A1 GLY 75 H 0.00 0.21 -0.16 -0.55 8.43 7.93 3if9A1 GLY 75 HA2 -0.01 0.20 0.96 -0.51 4.01 4.65 3if9A1 GLY 75 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 3if9A1 LEU 76 H 0.00 0.54 -0.31 -0.55 8.37 8.05 3if9A1 LEU 76 HA -0.07 0.10 0.29 -0.75 4.35 3.91 3if9A1 LEU 76 HB2 -0.08 0.12 0.22 -0.04 1.64 1.86 3if9A1 LEU 76 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.53 3if9A1 LEU 76 HG -0.18 0.13 -0.01 -0.04 1.64 1.53 3if9A1 LEU 76 HD13 -0.45 -0.02 -0.07 -0.04 0.93 0.35 3if9A1 LEU 76 HD23 -0.21 -0.01 -0.00 -0.04 0.89 0.63 3if9A1 GLY 77 H -0.01 0.25 -0.03 -0.55 8.43 8.10 3if9A1 GLY 77 HA2 -0.06 0.03 0.44 -0.51 4.01 3.91 3if9A1 GLY 77 HA3 -0.03 0.04 0.30 -0.51 4.01 3.80 3if9A1 GLU 78 H -0.03 0.14 -0.27 -0.55 8.60 7.89 3if9A1 GLU 78 HA 0.01 0.05 0.43 -0.75 4.29 4.02 3if9A1 GLU 78 HB2 -0.03 -0.02 0.08 -0.04 2.09 2.08 3if9A1 GLU 78 HB3 -0.01 0.10 0.08 -0.04 1.99 2.12 3if9A1 GLU 78 HG2 0.01 0.05 -0.16 -0.04 2.34 2.20 3if9A1 GLU 78 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 3if9A1 GLU 79 H -0.02 0.54 -0.09 -0.55 8.60 8.48 3if9A1 GLU 79 HA 0.01 0.03 0.43 -0.75 4.29 4.01 3if9A1 GLU 79 HB2 0.01 0.03 0.12 -0.04 2.09 2.20 3if9A1 GLU 79 HB3 -0.05 0.04 0.18 -0.04 1.99 2.12 3if9A1 GLU 79 HG2 0.04 0.01 -0.20 -0.04 2.34 2.15 3if9A1 GLU 79 HG3 0.06 -0.01 0.02 -0.04 2.34 2.37 3if9A1 LEU 80 H -0.12 0.64 -0.09 -0.55 8.37 8.25 3if9A1 LEU 80 HA -0.24 0.09 0.35 -0.75 4.35 3.80 3if9A1 LEU 80 HB2 -0.24 0.02 0.06 -0.04 1.64 1.44 3if9A1 LEU 80 HB3 -0.34 -0.04 -0.07 -0.04 1.64 1.15 3if9A1 LEU 80 HG -0.44 0.10 0.03 -0.04 1.64 1.28 3if9A1 LEU 80 HD13 -0.87 -0.05 -0.11 -0.04 0.93 -0.14 3if9A1 LEU 80 HD23 -1.03 0.01 -0.11 -0.04 0.89 -0.28 3if9A1 TYR 81 H 0.05 0.55 -0.11 -0.55 8.29 8.22 3if9A1 TYR 81 HA -0.09 -0.02 0.47 -0.75 4.56 4.16 3if9A1 TYR 81 HB2 -0.08 0.02 0.09 -0.04 3.06 3.05 3if9A1 TYR 81 HB3 -0.06 0.06 0.11 -0.04 2.98 3.04 3if9A1 TYR 81 HD2 -0.06 0.03 -0.45 -0.04 7.15 6.63 3if9A1 TYR 81 HE2 -0.05 0.03 -0.13 -0.04 6.85 6.67 3if9A1 ALA 82 H 0.05 0.51 -0.17 -0.55 8.40 8.24 3if9A1 ALA 82 HA -0.03 0.01 0.43 -0.75 4.34 3.99 3if9A1 ALA 82 HB3 0.02 0.04 0.09 -0.04 1.41 1.51 3if9A1 LEU 83 H -0.09 0.19 -0.42 -0.55 8.37 7.51 3if9A1 LEU 83 HA -0.06 0.17 0.76 -0.75 4.35 4.47 3if9A1 LEU 83 HB2 -0.07 0.02 0.12 -0.04 1.64 1.67 3if9A1 LEU 83 HB3 -0.03 0.02 0.07 -0.04 1.64 1.66 3if9A1 LEU 83 HG -0.00 -0.05 -0.12 -0.04 1.64 1.42 3if9A1 LEU 83 HD13 0.11 0.02 -0.03 -0.04 0.93 0.99 3if9A1 LEU 83 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 3if9A1 SER 84 H -0.18 0.25 0.04 -0.55 8.46 8.02 3if9A1 SER 84 HA -0.11 0.27 0.80 -0.75 4.49 4.69 3if9A1 SER 84 HB2 -0.11 -0.08 0.11 -0.04 3.95 3.82 3if9A1 SER 84 HB3 -0.14 0.07 0.06 -0.04 3.93 3.88 3if9A1 GLY 85 H -0.40 0.45 0.08 -0.55 8.43 8.01 3if9A1 GLY 85 HA2 -0.76 0.07 0.32 -0.51 4.01 3.13 3if9A1 GLY 85 HA3 -0.26 0.09 0.58 -0.51 4.01 3.91 3if9A1 VAL 86 H -0.17 0.08 -0.35 -0.55 8.24 7.25 3if9A1 VAL 86 HA 0.00 0.15 0.73 -0.75 4.13 4.26 3if9A1 VAL 86 HB -0.05 -0.05 -0.03 -0.04 2.12 1.95 3if9A1 VAL 86 HG13 0.07 -0.03 -0.25 -0.04 0.97 0.71 3if9A1 VAL 86 HG23 -0.03 0.06 -0.22 -0.04 0.95 0.72 3if9A1 ASP 87 H 0.03 0.22 0.13 -0.55 8.40 8.23 3if9A1 ASP 87 HA 0.08 0.09 0.61 -0.75 4.63 4.65 3if9A1 ASP 87 HB2 -0.01 0.11 0.04 -0.04 2.71 2.81 3if9A1 ASP 87 HB3 -0.08 0.04 0.15 -0.04 2.70 2.78 3if9A1 ILE 88 H -0.01 0.18 0.13 -0.55 8.25 8.00 3if9A1 ILE 88 HA 0.08 0.11 0.29 -0.75 4.18 3.90 3if9A1 ILE 88 HB 0.04 -0.02 0.05 -0.04 1.89 1.91 3if9A1 ILE 88 HG12 -0.02 -0.03 0.08 -0.04 1.49 1.48 3if9A1 ILE 88 HG13 -0.01 -0.01 -0.31 -0.04 1.21 0.84 3if9A1 ILE 88 HG23 -0.05 0.05 -0.10 -0.04 0.93 0.79 3if9A1 ILE 88 HD13 0.04 0.02 -0.04 -0.04 0.88 0.85 3if9A1 ARG 89 H -0.05 0.01 -0.39 -0.55 8.46 7.48 3if9A1 ARG 89 HA -0.05 0.06 0.27 -0.75 4.34 3.86 3if9A1 ARG 89 HB2 0.04 0.05 -0.00 -0.04 1.90 1.94 3if9A1 ARG 89 HB3 0.01 -0.01 0.09 -0.04 1.80 1.85 3if9A1 ARG 89 HG2 -0.12 0.02 -0.04 -0.04 1.67 1.49 3if9A1 ARG 89 HG3 -0.18 0.16 -0.22 -0.04 1.67 1.38 3if9A1 ARG 89 HD2 -0.04 -0.05 -0.04 -0.04 3.22 3.05 3if9A1 ARG 89 HD3 -0.06 -0.03 -0.03 -0.04 3.22 3.06 3if9A1 GLN 90 H -0.05 0.01 0.03 -0.55 8.47 7.91 3if9A1 GLN 90 HA -0.07 0.28 0.82 -0.75 4.36 4.64 3if9A1 GLN 90 HB2 -0.05 -0.10 0.04 -0.04 2.15 1.99 3if9A1 GLN 90 HB3 -0.07 -0.03 0.10 -0.04 2.02 1.99 3if9A1 GLN 90 HG2 -0.09 -0.01 -0.26 -0.04 2.40 2.00 3if9A1 GLN 90 HG3 -0.11 0.11 0.01 -0.04 2.39 2.35 3if9A1 GLN 90 HE21 -0.03 0.07 -0.04 -0.04 6.97 6.93 3if9A1 GLN 90 HE22 -0.06 0.00 -0.07 -0.04 7.69 7.51 3if9A1 HIS 91 H -0.17 0.70 0.39 -0.55 8.41 8.78 3if9A1 HIS 91 HA -0.15 0.11 0.89 -0.75 4.63 4.72 3if9A1 HIS 91 HB2 -0.14 -0.01 -0.03 -0.04 3.26 3.04 3if9A1 HIS 91 HB3 -1.07 0.01 0.17 -0.04 3.20 2.27 3if9A1 HIS 91 HD2 0.12 -0.08 -0.10 -0.04 6.97 6.86 3if9A1 HIS 91 HE1 0.01 0.12 0.12 -0.04 7.75 7.96 3if9A1 ASN 92 H -0.11 0.21 0.11 -0.55 8.53 8.19 3if9A1 ASN 92 HA -0.04 0.14 0.88 -0.75 4.76 4.98 3if9A1 ASN 92 HB2 -0.05 0.02 0.12 -0.04 2.88 2.93 3if9A1 ASN 92 HB3 -0.03 0.06 0.21 -0.04 2.79 2.98 3if9A1 ASN 92 HD21 -0.06 -0.00 -0.04 -0.04 7.03 6.89 3if9A1 ASN 92 HD22 -0.05 0.02 0.00 -0.04 7.74 7.67 3if9A1 GLY 93 H 0.58 0.14 -0.23 -0.55 8.43 8.37 3if9A1 GLY 93 HA2 0.12 0.01 0.31 -0.51 4.01 3.94 3if9A1 GLY 93 HA3 0.28 0.26 0.29 -0.51 4.01 4.33 3if9A1 GLY 94 H 0.00 -0.04 -0.23 -0.55 8.43 7.61 3if9A1 GLY 94 HA2 -0.06 0.06 0.12 -0.51 4.01 3.62 3if9A1 GLY 94 HA3 0.06 0.11 0.64 -0.51 4.01 4.31 3if9A1 MET 95 H -0.07 0.43 0.28 -0.55 8.47 8.56 3if9A1 MET 95 HA -0.00 0.25 1.05 -0.75 4.52 5.06 3if9A1 MET 95 HB2 -0.02 0.13 -0.12 -0.04 2.15 2.11 3if9A1 MET 95 HB3 -0.07 -0.13 0.12 -0.04 2.03 1.91 3if9A1 MET 95 HG2 0.03 -0.11 -0.39 -0.04 2.63 2.13 3if9A1 MET 95 HG3 0.11 0.22 -0.21 -0.04 2.56 2.63 3if9A1 MET 95 HE3 -0.01 0.02 -0.14 -0.04 2.10 1.94 3if9A1 PHE 96 H 0.12 0.82 0.30 -0.55 8.34 9.03 3if9A1 PHE 96 HA 0.05 0.28 0.95 -0.75 4.62 5.15 3if9A1 PHE 96 HB2 0.01 0.06 0.16 -0.04 3.15 3.33 3if9A1 PHE 96 HB3 -0.03 -0.07 -0.09 -0.04 3.06 2.83 3if9A1 PHE 96 HD2 -0.13 0.05 -0.13 -0.04 7.28 7.03 3if9A1 PHE 96 HE2 -0.85 0.00 -0.09 -0.04 7.38 6.41 3if9A1 PHE 96 HZ -0.61 0.04 -0.05 -0.04 7.32 6.66 3if9A1 LYS 97 H 0.23 0.85 0.22 -0.55 8.42 9.17 3if9A1 LYS 97 HA 0.34 0.14 0.97 -0.75 4.32 5.01 3if9A1 LYS 97 HB2 0.21 -0.10 0.30 -0.04 1.87 2.23 3if9A1 LYS 97 HB3 0.26 -0.00 0.09 -0.04 1.79 2.10 3if9A1 LYS 97 HG2 0.04 0.01 -0.09 -0.04 1.46 1.38 3if9A1 LYS 97 HG3 0.07 0.04 -0.02 -0.04 1.46 1.51 3if9A1 LYS 97 HD2 0.08 0.02 0.03 -0.04 1.69 1.78 3if9A1 LYS 97 HD3 0.08 -0.05 -0.00 -0.04 1.68 1.67 3if9A1 LYS 97 HE2 -0.35 -0.01 -0.10 -0.04 2.99 2.48 3if9A1 LYS 97 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 3if9A1 LEU 98 H 0.28 0.63 0.30 -0.55 8.37 9.04 3if9A1 LEU 98 HA -0.02 0.09 0.55 -0.75 4.35 4.21 3if9A1 LEU 98 HB2 0.20 0.01 0.08 -0.04 1.64 1.89 3if9A1 LEU 98 HB3 -0.30 -0.00 0.07 -0.04 1.64 1.37 3if9A1 LEU 98 HG 0.16 0.00 0.10 -0.04 1.64 1.87 3if9A1 LEU 98 HD13 0.13 0.01 0.00 -0.04 0.93 1.03 3if9A1 LEU 98 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.67 3if9A1 ALA 99 H -0.08 0.50 0.38 -0.55 8.40 8.65 3if9A1 ALA 99 HA 0.24 0.11 0.88 -0.75 4.34 4.81 3if9A1 ALA 99 HB3 0.27 0.00 -0.07 -0.04 1.41 1.57 3if9A1 PHE 100 H 0.28 0.08 0.18 -0.55 8.34 8.32 3if9A1 PHE 100 HA 0.25 0.33 0.99 -0.75 4.62 5.44 3if9A1 PHE 100 HB2 -0.06 -0.06 0.03 -0.04 3.15 3.02 3if9A1 PHE 100 HB3 0.03 0.06 0.13 -0.04 3.06 3.24 3if9A1 PHE 100 HD2 -0.63 -0.02 -0.16 -0.04 7.28 6.43 3if9A1 PHE 100 HE2 -0.23 0.05 -0.09 -0.04 7.38 7.06 3if9A1 PHE 100 HZ -0.09 0.06 -0.05 -0.04 7.32 7.21 3if9A1 SER 101 H -0.06 0.05 0.16 -0.55 8.46 8.06 3if9A1 SER 101 HA -0.63 0.31 0.70 -0.75 4.49 4.11 3if9A1 SER 101 HB2 -0.12 0.02 0.19 -0.04 3.95 4.00 3if9A1 SER 101 HB3 -0.00 0.19 -0.13 -0.04 3.93 3.95 3if9A1 GLU 102 H -0.37 0.27 0.19 -0.55 8.60 8.14 3if9A1 GLU 102 HA -0.24 0.14 0.57 -0.75 4.29 4.00 3if9A1 GLU 102 HB2 -0.10 0.00 0.14 -0.04 2.09 2.09 3if9A1 GLU 102 HB3 -0.07 0.06 0.07 -0.04 1.99 2.01 3if9A1 GLU 102 HG2 -0.18 -0.01 0.08 -0.04 2.34 2.19 3if9A1 GLU 102 HG3 -0.00 0.07 0.06 -0.04 2.34 2.42 3if9A1 GLU 103 H -0.10 0.09 -0.04 -0.55 8.60 8.00 3if9A1 GLU 103 HA -0.04 0.15 0.50 -0.75 4.29 4.14 3if9A1 GLU 103 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 3if9A1 GLU 103 HB3 -0.01 0.03 -0.05 -0.04 1.99 1.92 3if9A1 GLU 103 HG2 -0.02 0.02 0.05 -0.04 2.34 2.35 3if9A1 GLU 103 HG3 -0.01 0.05 0.02 -0.04 2.34 2.35 3if9A1 ASP 104 H -0.04 -0.02 -0.35 -0.55 8.40 7.44 3if9A1 ASP 104 HA 0.08 0.13 0.52 -0.75 4.63 4.61 3if9A1 ASP 104 HB2 0.06 -0.07 0.24 -0.04 2.71 2.91 3if9A1 ASP 104 HB3 0.20 0.12 0.09 -0.04 2.70 3.06 3if9A1 VAL 105 H -0.03 0.40 -0.09 -0.55 8.24 7.97 3if9A1 VAL 105 HA 0.01 0.04 0.34 -0.75 4.13 3.77 3if9A1 VAL 105 HB -0.09 0.09 0.20 -0.04 2.12 2.28 3if9A1 VAL 105 HG13 -0.46 0.01 -0.12 -0.04 0.97 0.35 3if9A1 VAL 105 HG23 0.21 0.06 0.02 -0.04 0.95 1.20 3if9A1 LEU 106 H -0.09 0.49 -0.12 -0.55 8.37 8.10 3if9A1 LEU 106 HA -0.13 0.02 0.28 -0.75 4.35 3.76 3if9A1 LEU 106 HB2 -0.07 0.20 0.20 -0.04 1.64 1.93 3if9A1 LEU 106 HB3 -0.04 0.08 0.08 -0.04 1.64 1.72 3if9A1 LEU 106 HG -0.06 -0.01 0.03 -0.04 1.64 1.55 3if9A1 LEU 106 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 3if9A1 LEU 106 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.74 3if9A1 GLN 107 H -0.01 0.38 -0.29 -0.55 8.47 8.00 3if9A1 GLN 107 HA -0.01 0.07 0.45 -0.75 4.36 4.12 3if9A1 GLN 107 HB2 0.02 0.09 0.14 -0.04 2.15 2.36 3if9A1 GLN 107 HB3 0.05 0.00 0.04 -0.04 2.02 2.08 3if9A1 GLN 107 HG2 0.03 0.03 0.10 -0.04 2.40 2.51 3if9A1 GLN 107 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 3if9A1 GLN 107 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.92 3if9A1 GLN 107 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 3if9A1 LEU 108 H 0.03 0.52 -0.12 -0.55 8.37 8.24 3if9A1 LEU 108 HA 0.10 0.06 0.51 -0.75 4.35 4.27 3if9A1 LEU 108 HB2 0.19 0.09 0.14 -0.04 1.64 2.01 3if9A1 LEU 108 HB3 0.30 -0.10 0.04 -0.04 1.64 1.84 3if9A1 LEU 108 HG 0.17 0.04 0.05 -0.04 1.64 1.86 3if9A1 LEU 108 HD13 0.33 0.00 -0.18 -0.04 0.93 1.05 3if9A1 LEU 108 HD23 0.20 -0.02 0.01 -0.04 0.89 1.04 3if9A1 ARG 109 H -0.14 0.66 -0.08 -0.55 8.46 8.34 3if9A1 ARG 109 HA -0.08 -0.01 0.44 -0.75 4.34 3.94 3if9A1 ARG 109 HB2 -0.25 0.12 0.01 -0.04 1.90 1.74 3if9A1 ARG 109 HB3 -0.25 -0.05 0.11 -0.04 1.80 1.57 3if9A1 ARG 109 HG2 -0.93 -0.06 -0.05 -0.04 1.67 0.59 3if9A1 ARG 109 HG3 -0.78 0.22 -0.05 -0.04 1.67 1.01 3if9A1 ARG 109 HD2 -1.21 -0.04 -0.07 -0.04 3.22 1.86 3if9A1 ARG 109 HD3 -0.49 0.01 -0.06 -0.04 3.22 2.64 3if9A1 GLN 110 H -0.02 0.32 -0.72 -0.55 8.47 7.50 3if9A1 GLN 110 HA -0.02 0.05 0.60 -0.75 4.36 4.23 3if9A1 GLN 110 HB2 0.00 0.35 0.13 -0.04 2.15 2.59 3if9A1 GLN 110 HB3 -0.01 -0.05 0.17 -0.04 2.02 2.10 3if9A1 GLN 110 HG2 -0.02 -0.07 0.07 -0.04 2.40 2.34 3if9A1 GLN 110 HG3 -0.03 0.06 0.03 -0.04 2.39 2.41 3if9A1 GLN 110 HE21 -0.00 -0.06 0.04 -0.04 6.97 6.90 3if9A1 GLN 110 HE22 -0.00 0.03 0.06 -0.04 7.69 7.74 3if9A1 MET 111 H 0.03 0.13 -0.57 -0.55 8.47 7.52 3if9A1 MET 111 HA 0.03 0.18 0.91 -0.75 4.52 4.88 3if9A1 MET 111 HB2 0.10 0.20 0.06 -0.04 2.15 2.47 3if9A1 MET 111 HB3 0.11 -0.11 0.07 -0.04 2.03 2.06 3if9A1 MET 111 HG2 0.03 0.11 -0.11 -0.04 2.63 2.62 3if9A1 MET 111 HG3 0.06 0.08 -0.16 -0.04 2.56 2.51 3if9A1 MET 111 HE3 0.14 0.04 0.03 -0.04 2.10 2.27 3if9A1 ASP 112 H 0.04 0.22 -0.05 -0.55 8.40 8.07 3if9A1 ASP 112 HA 0.12 0.08 0.18 -0.75 4.63 4.26 3if9A1 ASP 112 HB2 0.03 0.04 0.10 -0.04 2.71 2.84 3if9A1 ASP 112 HB3 0.09 0.01 0.05 -0.04 2.70 2.80 3if9A1 ASP 113 H 0.04 0.02 -0.46 -0.55 8.40 7.45 3if9A1 ASP 113 HA 0.04 0.07 0.34 -0.75 4.63 4.33 3if9A1 ASP 113 HB2 0.02 -0.02 0.03 -0.04 2.71 2.70 3if9A1 ASP 113 HB3 0.02 -0.02 0.02 -0.04 2.70 2.68 3if9A1 LEU 114 H 0.06 0.41 -0.14 -0.55 8.37 8.16 3if9A1 LEU 114 HA 0.08 -0.00 0.65 -0.75 4.35 4.32 3if9A1 LEU 114 HB2 0.13 0.18 0.14 -0.04 1.64 2.05 3if9A1 LEU 114 HB3 0.17 -0.20 0.06 -0.04 1.64 1.63 3if9A1 LEU 114 HG 0.05 0.03 0.05 -0.04 1.64 1.73 3if9A1 LEU 114 HD13 0.17 -0.00 0.01 -0.04 0.93 1.06 3if9A1 LEU 114 HD23 0.11 -0.01 0.02 -0.04 0.89 0.97 3if9A1 ASP 115 H 0.08 0.07 0.20 -0.55 8.40 8.20 3if9A1 ASP 115 HA 0.05 0.24 0.34 -0.75 4.63 4.51 3if9A1 ASP 115 HB2 0.06 -0.08 0.15 -0.04 2.71 2.80 3if9A1 ASP 115 HB3 0.04 0.01 0.04 -0.04 2.70 2.75 3if9A1 SER 116 H 0.08 -0.03 -0.21 -0.55 8.46 7.75 3if9A1 SER 116 HA -0.03 0.13 0.55 -0.75 4.49 4.38 3if9A1 SER 116 HB2 -0.11 -0.13 0.07 -0.04 3.95 3.75 3if9A1 SER 116 HB3 0.03 0.02 0.07 -0.04 3.93 4.01 3if9A1 VAL 117 H 0.03 0.37 -0.41 -0.55 8.24 7.67 3if9A1 VAL 117 HA -0.07 0.29 1.00 -0.75 4.13 4.60 3if9A1 VAL 117 HB 0.07 0.20 -0.01 -0.04 2.12 2.34 3if9A1 VAL 117 HG13 0.12 -0.03 -0.24 -0.04 0.97 0.78 3if9A1 VAL 117 HG23 -0.07 -0.07 -0.15 -0.04 0.95 0.62 3if9A1 SER 118 H 0.12 0.43 0.33 -0.55 8.46 8.79 3if9A1 SER 118 HA 0.21 0.23 0.77 -0.75 4.49 4.94 3if9A1 SER 118 HB2 0.29 -0.01 0.10 -0.04 3.95 4.29 3if9A1 SER 118 HB3 0.18 0.08 0.09 -0.04 3.93 4.24 3if9A1 TRP 119 H 0.39 0.19 0.19 -0.55 7.97 8.20 3if9A1 TRP 119 HA 0.22 0.21 1.02 -0.75 4.62 5.31 3if9A1 TRP 119 HB2 0.10 -0.00 -0.02 -0.04 3.23 3.27 3if9A1 TRP 119 HB3 0.09 -0.01 0.13 -0.04 3.23 3.40 3if9A1 TRP 119 HD1 0.05 -0.03 -0.19 -0.04 7.22 7.01 3if9A1 TRP 119 HE1 0.04 -0.05 -0.12 -0.04 10.20 10.03 3if9A1 TRP 119 HE3 0.10 0.03 -0.24 -0.04 7.59 7.44 3if9A1 TRP 119 HZ2 0.07 0.12 -0.01 -0.04 7.44 7.58 3if9A1 TRP 119 HZ3 0.08 -0.01 -0.21 -0.04 7.13 6.95 3if9A1 TRP 119 HH2 0.06 -0.06 -0.28 -0.04 7.19 6.87 3if9A1 TYR 120 H -0.60 0.68 0.35 -0.55 8.29 8.17 3if9A1 TYR 120 HA -0.30 0.16 0.96 -0.75 4.56 4.62 3if9A1 TYR 120 HB2 -0.47 0.08 0.12 -0.04 3.06 2.75 3if9A1 TYR 120 HB3 -0.42 -0.04 -0.08 -0.04 2.98 2.41 3if9A1 TYR 120 HD2 -0.05 -0.07 -0.59 -0.04 7.15 6.40 3if9A1 TYR 120 HE2 0.13 0.04 -0.10 -0.04 6.85 6.87 3if9A1 SER 121 H -0.25 0.14 0.16 -0.55 8.46 7.97 3if9A1 SER 121 HA -0.17 0.25 0.80 -0.75 4.49 4.62 3if9A1 SER 121 HB2 0.00 0.04 0.16 -0.04 3.95 4.10 3if9A1 SER 121 HB3 0.04 0.11 0.12 -0.04 3.93 4.16 3if9A1 LYS 122 H -0.07 0.32 0.01 -0.55 8.42 8.12 3if9A1 LYS 122 HA -0.20 0.04 0.22 -0.75 4.32 3.64 3if9A1 LYS 122 HB2 -0.12 0.08 -0.04 -0.04 1.87 1.74 3if9A1 LYS 122 HB3 -0.10 -0.08 0.06 -0.04 1.79 1.62 3if9A1 LYS 122 HG2 -0.13 -0.03 -0.15 -0.04 1.46 1.11 3if9A1 LYS 122 HG3 -0.17 -0.01 -0.05 -0.04 1.46 1.19 3if9A1 LYS 122 HD2 -0.25 0.66 0.11 -0.04 1.69 2.17 3if9A1 LYS 122 HD3 -0.19 -0.14 0.03 -0.04 1.68 1.34 3if9A1 LYS 122 HE2 -0.13 -0.13 0.02 -0.04 2.99 2.71 3if9A1 LYS 122 HE3 -0.14 0.15 0.10 -0.04 2.99 3.05 3if9A1 GLU 123 H -0.09 0.05 -0.28 -0.55 8.60 7.73 3if9A1 GLU 123 HA -0.09 0.14 0.29 -0.75 4.29 3.88 3if9A1 GLU 123 HB2 -0.07 -0.06 0.03 -0.04 2.09 1.94 3if9A1 GLU 123 HB3 -0.06 0.07 -0.03 -0.04 1.99 1.92 3if9A1 GLU 123 HG2 -0.05 0.04 0.00 -0.04 2.34 2.29 3if9A1 GLU 123 HG3 -0.06 0.07 -0.01 -0.04 2.34 2.30 3if9A1 GLU 124 H -0.13 0.05 -0.22 -0.55 8.60 7.76 3if9A1 GLU 124 HA -0.09 0.11 0.39 -0.75 4.29 3.95 3if9A1 GLU 124 HB2 -0.20 -0.14 0.20 -0.04 2.09 1.90 3if9A1 GLU 124 HB3 -0.33 0.07 0.01 -0.04 1.99 1.70 3if9A1 GLU 124 HG2 -0.22 0.08 0.04 -0.04 2.34 2.21 3if9A1 GLU 124 HG3 -0.14 -0.04 0.01 -0.04 2.34 2.14 3if9A1 VAL 125 H -0.18 0.53 -0.20 -0.55 8.24 7.83 3if9A1 VAL 125 HA -0.40 0.04 0.47 -0.75 4.13 3.48 3if9A1 VAL 125 HB -0.34 0.16 0.02 -0.04 2.12 1.93 3if9A1 VAL 125 HG13 -0.84 0.01 -0.13 -0.04 0.97 -0.03 3if9A1 VAL 125 HG23 -0.59 0.02 -0.23 -0.04 0.95 0.11 3if9A1 LEU 126 H -0.15 0.46 -0.15 -0.55 8.37 7.99 3if9A1 LEU 126 HA -0.09 0.22 0.02 -0.75 4.35 3.75 3if9A1 LEU 126 HB2 -0.10 -0.00 0.06 -0.04 1.64 1.55 3if9A1 LEU 126 HB3 -0.10 -0.01 -0.00 -0.04 1.64 1.49 3if9A1 LEU 126 HG -0.15 0.00 0.01 -0.04 1.64 1.47 3if9A1 LEU 126 HD13 -0.11 -0.03 -0.05 -0.04 0.93 0.70 3if9A1 LEU 126 HD23 -0.10 0.09 -0.09 -0.04 0.89 0.74 3if9A1 GLU 127 H -0.06 0.30 -0.47 -0.55 8.60 7.82 3if9A1 GLU 127 HA -0.03 0.02 0.45 -0.75 4.29 3.97 3if9A1 GLU 127 HB2 -0.04 0.06 0.10 -0.04 2.09 2.17 3if9A1 GLU 127 HB3 -0.01 0.10 0.03 -0.04 1.99 2.07 3if9A1 GLU 127 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 3if9A1 GLU 127 HG3 -0.03 -0.05 0.03 -0.04 2.34 2.25 3if9A1 LYS 128 H 0.02 0.34 -0.40 -0.55 8.42 7.83 3if9A1 LYS 128 HA 0.04 0.10 0.62 -0.75 4.32 4.33 3if9A1 LYS 128 HB2 0.20 0.08 0.13 -0.04 1.87 2.23 3if9A1 LYS 128 HB3 0.06 -0.08 0.01 -0.04 1.79 1.74 3if9A1 LYS 128 HG2 0.11 0.03 -0.04 -0.04 1.46 1.52 3if9A1 LYS 128 HG3 0.21 -0.06 -0.00 -0.04 1.46 1.57 3if9A1 LYS 128 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 3if9A1 LYS 128 HD3 0.03 0.04 -0.06 -0.04 1.68 1.65 3if9A1 LYS 128 HE2 0.07 -0.01 -0.04 -0.04 2.99 2.97 3if9A1 LYS 128 HE3 0.07 -0.02 -0.03 -0.04 2.99 2.96 3if9A1 GLU 129 H 0.03 0.65 -0.00 -0.55 8.60 8.73 3if9A1 GLU 129 HA 0.10 0.19 0.81 -0.75 4.29 4.64 3if9A1 GLU 129 HB2 0.10 0.01 0.13 -0.04 2.09 2.28 3if9A1 GLU 129 HB3 0.13 -0.08 0.10 -0.04 1.99 2.10 3if9A1 GLU 129 HG2 0.22 -0.01 -0.36 -0.04 2.34 2.16 3if9A1 GLU 129 HG3 0.25 -0.01 -0.05 -0.04 2.34 2.49 3if9A1 PRO 130 HA -0.12 0.11 0.46 -0.51 4.44 4.38 3if9A1 PRO 130 HB2 -0.45 -0.03 -0.02 -0.04 2.28 1.74 3if9A1 PRO 130 HB3 -0.22 -0.01 0.11 -0.04 2.02 1.85 3if9A1 PRO 130 HG2 0.01 -0.02 0.03 -0.04 2.03 2.01 3if9A1 PRO 130 HG3 -0.04 0.16 0.02 -0.04 2.03 2.13 3if9A1 PRO 130 HD2 0.13 0.08 0.10 -0.04 3.68 3.95 3if9A1 PRO 130 HD3 0.04 0.23 -0.47 -0.04 3.65 3.41 3if9A1 TYR 131 H 0.17 0.04 -0.48 -0.55 8.29 7.47 3if9A1 TYR 131 HA 0.01 0.19 0.67 -0.75 4.56 4.67 3if9A1 TYR 131 HB2 0.03 0.06 -0.01 -0.04 3.06 3.10 3if9A1 TYR 131 HB3 0.02 -0.12 0.03 -0.04 2.98 2.87 3if9A1 TYR 131 HD2 0.02 -0.00 -0.01 -0.04 7.15 7.12 3if9A1 TYR 131 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 3if9A1 ALA 132 H 0.06 0.25 -0.17 -0.55 8.40 7.99 3if9A1 ALA 132 HA 0.06 0.08 0.58 -0.75 4.34 4.31 3if9A1 ALA 132 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.37 3if9A1 SER 133 H 0.07 0.57 0.27 -0.55 8.46 8.83 3if9A1 SER 133 HA 0.05 -0.00 0.42 -0.75 4.49 4.20 3if9A1 SER 133 HB2 0.16 0.17 -0.05 -0.04 3.95 4.19 3if9A1 SER 133 HB3 0.19 -0.07 0.20 -0.04 3.93 4.21 3if9A1 GLY 134 H 0.00 0.12 0.20 -0.55 8.43 8.21 3if9A1 GLY 134 HA2 -0.08 0.15 0.48 -0.51 4.01 4.05 3if9A1 GLY 134 HA3 -0.05 0.01 0.37 -0.51 4.01 3.83 3if9A1 ASP 135 H 0.03 0.06 -0.32 -0.55 8.40 7.63 3if9A1 ASP 135 HA -0.05 0.14 0.59 -0.75 4.63 4.56 3if9A1 ASP 135 HB2 0.27 0.04 0.02 -0.04 2.71 3.01 3if9A1 ASP 135 HB3 0.17 -0.01 0.16 -0.04 2.70 2.98 3if9A1 ILE 136 H -0.19 0.26 -0.42 -0.55 8.25 7.36 3if9A1 ILE 136 HA -0.50 0.16 0.61 -0.75 4.18 3.70 3if9A1 ILE 136 HB -0.39 -0.11 0.23 -0.04 1.89 1.59 3if9A1 ILE 136 HG12 -0.21 0.33 0.03 -0.04 1.49 1.60 3if9A1 ILE 136 HG13 -0.23 -0.14 -0.19 -0.04 1.21 0.62 3if9A1 ILE 136 HG23 -0.71 0.02 0.02 -0.04 0.93 0.22 3if9A1 ILE 136 HD13 -0.27 -0.02 -0.07 -0.04 0.88 0.48 3if9A1 PHE 137 H 0.08 0.61 0.37 -0.55 8.34 8.84 3if9A1 PHE 137 HA -0.01 0.19 0.78 -0.75 4.62 4.82 3if9A1 PHE 137 HB2 0.07 -0.05 -0.09 -0.04 3.15 3.03 3if9A1 PHE 137 HB3 0.15 -0.06 0.05 -0.04 3.06 3.15 3if9A1 PHE 137 HD2 0.02 0.02 -0.15 -0.04 7.28 7.13 3if9A1 PHE 137 HE2 0.05 0.10 -0.06 -0.04 7.38 7.43 3if9A1 PHE 137 HZ 0.04 -0.00 -0.02 -0.04 7.32 7.29 3if9A1 GLY 138 H -0.12 0.17 0.04 -0.55 8.43 7.97 3if9A1 GLY 138 HA2 -0.38 -0.01 -0.01 -0.51 4.01 3.11 3if9A1 GLY 138 HA3 -0.41 0.22 0.73 -0.51 4.01 4.04 3if9A1 ALA 139 H -1.25 0.55 0.24 -0.55 8.40 7.40 3if9A1 ALA 139 HA -0.11 0.18 0.66 -0.75 4.34 4.32 3if9A1 ALA 139 HB3 -0.33 0.01 -0.25 -0.04 1.41 0.79 3if9A1 SER 140 H 0.26 0.44 0.25 -0.55 8.46 8.87 3if9A1 SER 140 HA 0.35 0.19 0.88 -0.75 4.49 5.15 3if9A1 SER 140 HB2 0.25 0.01 0.26 -0.04 3.95 4.43 3if9A1 SER 140 HB3 0.17 -0.02 -0.01 -0.04 3.93 4.02 3if9A1 PHE 141 H 0.27 0.61 0.36 -0.55 8.34 9.03 3if9A1 PHE 141 HA -0.05 0.37 1.13 -0.75 4.62 5.32 3if9A1 PHE 141 HB2 -0.36 -0.03 -0.01 -0.04 3.15 2.71 3if9A1 PHE 141 HB3 -0.10 -0.04 0.10 -0.04 3.06 2.98 3if9A1 PHE 141 HD2 -0.25 0.12 -0.05 -0.04 7.28 7.06 3if9A1 PHE 141 HE2 -0.18 0.02 -0.08 -0.04 7.38 7.10 3if9A1 PHE 141 HZ -0.13 0.07 -0.07 -0.04 7.32 7.15 3if9A1 ILE 142 H -0.20 0.69 0.33 -0.55 8.25 8.52 3if9A1 ILE 142 HA -0.43 0.35 1.06 -0.75 4.18 4.41 3if9A1 ILE 142 HB -0.22 0.00 0.16 -0.04 1.89 1.79 3if9A1 ILE 142 HG12 -0.27 0.04 -0.18 -0.04 1.49 1.04 3if9A1 ILE 142 HG13 -0.09 -0.01 -0.52 -0.04 1.21 0.55 3if9A1 ILE 142 HG23 -0.45 -0.10 -0.05 -0.04 0.93 0.28 3if9A1 ILE 142 HD13 -0.09 -0.02 -0.08 -0.04 0.88 0.66 3if9A1 GLN 143 H -0.50 0.42 0.24 -0.55 8.47 8.09 3if9A1 GLN 143 HA -0.53 0.14 0.36 -0.75 4.36 3.57 3if9A1 GLN 143 HB2 -0.37 0.07 0.12 -0.04 2.15 1.93 3if9A1 GLN 143 HB3 -0.20 -0.04 0.12 -0.04 2.02 1.86 3if9A1 GLN 143 HG2 -0.06 -0.00 -0.01 -0.04 2.40 2.28 3if9A1 GLN 143 HG3 -0.09 0.00 -0.09 -0.04 2.39 2.17 3if9A1 GLN 143 HE21 0.15 0.05 -0.02 -0.04 6.97 7.11 3if9A1 GLN 143 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 3if9A1 ASP 144 H -0.21 0.02 -0.06 -0.55 8.40 7.60 3if9A1 ASP 144 HA -0.09 0.25 0.57 -0.75 4.63 4.61 3if9A1 ASP 144 HB2 -0.05 -0.06 0.05 -0.04 2.71 2.61 3if9A1 ASP 144 HB3 -0.04 0.02 0.05 -0.04 2.70 2.69 3if9A1 ASP 145 H -0.16 0.02 -0.28 -0.55 8.40 7.44 3if9A1 ASP 145 HA -0.06 0.24 0.65 -0.75 4.63 4.70 3if9A1 ASP 145 HB2 -0.12 0.04 0.09 -0.04 2.71 2.68 3if9A1 ASP 145 HB3 -0.06 0.02 -0.01 -0.04 2.70 2.61 3if9A1 VAL 146 H -0.09 0.56 0.12 -0.55 8.24 8.28 3if9A1 VAL 146 HA -0.08 0.06 0.55 -0.75 4.13 3.91 3if9A1 VAL 146 HB -0.15 0.28 0.37 -0.04 2.12 2.57 3if9A1 VAL 146 HG13 -0.07 -0.02 -0.02 -0.04 0.97 0.82 3if9A1 VAL 146 HG23 -0.14 0.01 0.02 -0.04 0.95 0.80 3if9A1 HIS 147 H -0.34 0.55 0.39 -0.55 8.41 8.47 3if9A1 HIS 147 HA -0.15 0.08 0.64 -0.75 4.63 4.45 3if9A1 HIS 147 HB2 -0.09 0.09 -0.17 -0.04 3.26 3.05 3if9A1 HIS 147 HB3 -0.11 -0.04 -0.14 -0.04 3.20 2.87 3if9A1 HIS 147 HD2 -0.03 0.04 -0.25 -0.04 6.97 6.69 3if9A1 HIS 147 HE1 -0.79 0.10 0.02 -0.04 7.75 7.04 3if9A1 VAL 148 H 0.04 0.58 0.32 -0.55 8.24 8.62 3if9A1 VAL 148 HA 0.02 0.32 0.78 -0.75 4.13 4.49 3if9A1 VAL 148 HB -0.00 0.07 0.01 -0.04 2.12 2.15 3if9A1 VAL 148 HG13 -0.19 -0.04 -0.27 -0.04 0.97 0.43 3if9A1 VAL 148 HG23 -0.10 -0.01 -0.23 -0.04 0.95 0.57 3if9A1 GLU 149 H 0.09 0.65 0.25 -0.55 8.60 9.04 3if9A1 GLU 149 HA 0.09 0.31 0.98 -0.75 4.29 4.92 3if9A1 GLU 149 HB2 0.32 0.01 0.14 -0.04 2.09 2.53 3if9A1 GLU 149 HB3 0.30 -0.08 0.07 -0.04 1.99 2.24 3if9A1 GLU 149 HG2 0.12 0.12 -0.04 -0.04 2.34 2.50 3if9A1 GLU 149 HG3 0.12 0.09 -0.00 -0.04 2.34 2.51 3if9A1 PRO 150 HA 0.05 -0.00 0.28 -0.51 4.44 4.26 3if9A1 PRO 150 HB2 0.03 0.36 0.10 -0.04 2.28 2.72 3if9A1 PRO 150 HB3 0.03 -0.14 0.04 -0.04 2.02 1.91 3if9A1 PRO 150 HG2 0.03 0.20 -0.23 -0.04 2.03 1.98 3if9A1 PRO 150 HG3 0.02 -0.12 -0.14 -0.04 2.03 1.75 3if9A1 PRO 150 HD2 0.03 0.18 0.13 -0.04 3.68 3.98 3if9A1 PRO 150 HD3 0.04 0.49 0.13 -0.04 3.65 4.27 3if9A1 TYR 151 H 0.02 0.27 -0.11 -0.55 8.29 7.92 3if9A1 TYR 151 HA -0.18 0.01 0.28 -0.75 4.56 3.92 3if9A1 TYR 151 HB2 -0.32 0.10 0.08 -0.04 3.06 2.88 3if9A1 TYR 151 HB3 -0.72 -0.00 0.02 -0.04 2.98 2.23 3if9A1 TYR 151 HD2 -0.90 0.00 -0.08 -0.04 7.15 6.13 3if9A1 TYR 151 HE2 -0.18 0.11 -0.08 -0.04 6.85 6.66 3if9A1 PHE 152 H -0.04 0.19 -0.35 -0.55 8.34 7.58 3if9A1 PHE 152 HA -0.22 0.03 0.42 -0.75 4.62 4.10 3if9A1 PHE 152 HB2 -0.01 0.11 0.06 -0.04 3.15 3.27 3if9A1 PHE 152 HB3 -0.04 0.08 -0.07 -0.04 3.06 2.99 3if9A1 PHE 152 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.20 3if9A1 PHE 152 HE2 0.08 0.02 -0.04 -0.04 7.38 7.41 3if9A1 PHE 152 HZ 0.08 0.03 -0.04 -0.04 7.32 7.35 3if9A1 VAL 153 H 0.08 0.57 -0.02 -0.55 8.24 8.32 3if9A1 VAL 153 HA -0.03 0.02 0.48 -0.75 4.13 3.85 3if9A1 VAL 153 HB 0.09 0.05 0.06 -0.04 2.12 2.28 3if9A1 VAL 153 HG13 0.16 -0.01 -0.13 -0.04 0.97 0.95 3if9A1 VAL 153 HG23 0.10 0.07 -0.06 -0.04 0.95 1.02 3if9A1 CYS 154 H -0.06 0.58 -0.33 -0.55 8.50 8.14 3if9A1 CYS 154 HA 0.06 -0.02 0.30 -0.75 4.58 4.16 3if9A1 CYS 154 HB2 -0.03 -0.13 -0.01 -0.04 2.97 2.75 3if9A1 CYS 154 HB3 -0.21 0.32 0.09 -0.04 2.97 3.13 3if9A1 LYS 155 H -0.29 0.40 -0.10 -0.55 8.42 7.88 3if9A1 LYS 155 HA -0.18 0.01 0.42 -0.75 4.32 3.82 3if9A1 LYS 155 HB2 -0.15 0.02 0.05 -0.04 1.87 1.76 3if9A1 LYS 155 HB3 -0.15 0.01 -0.01 -0.04 1.79 1.60 3if9A1 LYS 155 HG2 -1.13 0.28 -0.01 -0.04 1.46 0.56 3if9A1 LYS 155 HG3 -0.79 -0.02 -0.09 -0.04 1.46 0.53 3if9A1 LYS 155 HD2 -0.32 -0.09 -0.17 -0.04 1.69 1.07 3if9A1 LYS 155 HD3 -0.55 0.06 -0.11 -0.04 1.68 1.04 3if9A1 LYS 155 HE2 -0.12 0.00 -0.02 -0.04 2.99 2.81 3if9A1 LYS 155 HE3 -0.07 -0.04 -0.03 -0.04 2.99 2.80 3if9A1 ALA 156 H -0.07 0.81 -0.10 -0.55 8.40 8.49 3if9A1 ALA 156 HA -0.10 0.01 0.42 -0.75 4.34 3.91 3if9A1 ALA 156 HB3 -0.15 0.01 -0.02 -0.04 1.41 1.21 3if9A1 TYR 157 H -0.06 0.48 -0.30 -0.55 8.29 7.85 3if9A1 TYR 157 HA -0.41 0.04 0.32 -0.75 4.56 3.75 3if9A1 TYR 157 HB2 -0.14 0.14 0.07 -0.04 3.06 3.09 3if9A1 TYR 157 HB3 -0.13 0.00 -0.31 -0.04 2.98 2.51 3if9A1 TYR 157 HD2 -0.34 0.02 -0.09 -0.04 7.15 6.69 3if9A1 TYR 157 HE2 -0.26 -0.01 -0.08 -0.04 6.85 6.45 3if9A1 VAL 158 H -0.01 0.48 -0.12 -0.55 8.24 8.04 3if9A1 VAL 158 HA -0.03 0.03 0.35 -0.75 4.13 3.72 3if9A1 VAL 158 HB -0.06 -0.06 0.06 -0.04 2.12 2.02 3if9A1 VAL 158 HG13 -0.09 0.04 0.05 -0.04 0.97 0.93 3if9A1 VAL 158 HG23 -0.08 -0.01 -0.08 -0.04 0.95 0.73 3if9A1 LYS 159 H -0.07 0.60 -0.16 -0.55 8.42 8.23 3if9A1 LYS 159 HA -0.06 0.01 0.47 -0.75 4.32 3.99 3if9A1 LYS 159 HB2 -0.07 -0.02 0.11 -0.04 1.87 1.86 3if9A1 LYS 159 HB3 -0.09 0.03 0.15 -0.04 1.79 1.84 3if9A1 LYS 159 HG2 -0.08 0.21 0.10 -0.04 1.46 1.65 3if9A1 LYS 159 HG3 -0.07 0.02 -0.00 -0.04 1.46 1.37 3if9A1 LYS 159 HD2 -0.06 -0.06 0.05 -0.04 1.69 1.59 3if9A1 LYS 159 HD3 -0.05 -0.06 0.02 -0.04 1.68 1.55 3if9A1 LYS 159 HE2 -0.05 0.01 0.03 -0.04 2.99 2.93 3if9A1 LYS 159 HE3 -0.04 -0.06 0.01 -0.04 2.99 2.86 3if9A1 ALA 160 H -0.10 0.60 -0.11 -0.55 8.40 8.24 3if9A1 ALA 160 HA -0.05 0.07 0.25 -0.75 4.34 3.86 3if9A1 ALA 160 HB3 -0.20 0.02 0.10 -0.04 1.41 1.28 3if9A1 ALA 161 H 0.03 0.45 -0.34 -0.55 8.40 8.00 3if9A1 ALA 161 HA 0.12 0.05 0.33 -0.75 4.34 4.08 3if9A1 ALA 161 HB3 0.03 0.01 -0.07 -0.04 1.41 1.34 3if9A1 LYS 162 H -0.04 0.52 -0.09 -0.55 8.42 8.25 3if9A1 LYS 162 HA -0.06 0.21 0.42 -0.75 4.32 4.13 3if9A1 LYS 162 HB2 -0.06 0.12 0.24 -0.04 1.87 2.13 3if9A1 LYS 162 HB3 -0.06 -0.01 -0.03 -0.04 1.79 1.65 3if9A1 LYS 162 HG2 -0.11 0.10 0.11 -0.04 1.46 1.51 3if9A1 LYS 162 HG3 -0.10 -0.06 0.04 -0.04 1.46 1.29 3if9A1 LYS 162 HD2 -0.07 0.01 0.04 -0.04 1.69 1.63 3if9A1 LYS 162 HD3 -0.09 -0.00 0.04 -0.04 1.68 1.59 3if9A1 LYS 162 HE2 -0.14 -0.05 0.04 -0.04 2.99 2.79 3if9A1 LYS 162 HE3 -0.10 -0.03 -0.05 -0.04 2.99 2.76 3if9A1 MET 163 H -0.02 0.50 -0.19 -0.55 8.47 8.21 3if9A1 MET 163 HA -0.02 -0.01 0.48 -0.75 4.52 4.21 3if9A1 MET 163 HB2 -0.01 0.12 0.14 -0.04 2.15 2.35 3if9A1 MET 163 HB3 -0.02 -0.08 0.11 -0.04 2.03 2.00 3if9A1 MET 163 HG2 -0.04 0.21 0.12 -0.04 2.63 2.88 3if9A1 MET 163 HG3 -0.05 0.30 0.10 -0.04 2.56 2.87 3if9A1 MET 163 HE3 -0.04 -0.02 -0.07 -0.04 2.10 1.93 3if9A1 LEU 164 H 0.01 0.40 -0.21 -0.55 8.37 8.02 3if9A1 LEU 164 HA -0.00 0.05 0.64 -0.75 4.35 4.28 3if9A1 LEU 164 HB2 0.01 0.00 0.09 -0.04 1.64 1.70 3if9A1 LEU 164 HB3 -0.03 0.07 0.03 -0.04 1.64 1.67 3if9A1 LEU 164 HG 0.07 0.12 -0.00 -0.04 1.64 1.78 3if9A1 LEU 164 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.72 3if9A1 LEU 164 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 3if9A1 GLY 165 H -0.01 0.34 -0.48 -0.55 8.43 7.73 3if9A1 GLY 165 HA2 -0.01 0.01 0.26 -0.51 4.01 3.76 3if9A1 GLY 165 HA3 0.00 0.08 0.71 -0.51 4.01 4.29 3if9A1 ALA 166 H -0.03 0.40 0.01 -0.55 8.40 8.24 3if9A1 ALA 166 HA -0.04 0.12 0.49 -0.75 4.34 4.16 3if9A1 ALA 166 HB3 -0.06 -0.05 -0.22 -0.04 1.41 1.04 3if9A1 GLU 167 H -0.16 0.51 0.32 -0.55 8.60 8.72 3if9A1 GLU 167 HA -0.26 0.18 1.07 -0.75 4.29 4.53 3if9A1 GLU 167 HB2 -0.12 0.00 0.22 -0.04 2.09 2.15 3if9A1 GLU 167 HB3 -0.45 -0.01 0.01 -0.04 1.99 1.50 3if9A1 GLU 167 HG2 -0.08 0.00 -0.00 -0.04 2.34 2.22 3if9A1 GLU 167 HG3 0.00 0.15 -0.24 -0.04 2.34 2.21 3if9A1 ILE 168 H -0.44 0.26 0.17 -0.55 8.25 7.69 3if9A1 ILE 168 HA -0.35 0.16 0.95 -0.75 4.18 4.19 3if9A1 ILE 168 HB -0.22 0.02 0.09 -0.04 1.89 1.75 3if9A1 ILE 168 HG12 -0.19 0.11 -0.23 -0.04 1.49 1.15 3if9A1 ILE 168 HG13 -0.13 0.02 -0.10 -0.04 1.21 0.96 3if9A1 ILE 168 HG23 -0.14 -0.04 -0.14 -0.04 0.93 0.56 3if9A1 ILE 168 HD13 -0.16 0.02 -0.35 -0.04 0.88 0.35 3if9A1 PHE 169 H -0.20 0.61 0.25 -0.55 8.34 8.45 3if9A1 PHE 169 HA -0.06 0.17 0.96 -0.75 4.62 4.93 3if9A1 PHE 169 HB2 -0.29 -0.05 0.21 -0.04 3.15 2.99 3if9A1 PHE 169 HB3 0.03 0.08 0.04 -0.04 3.06 3.17 3if9A1 PHE 169 HD2 -0.47 0.03 -0.08 -0.04 7.28 6.71 3if9A1 PHE 169 HE2 -0.15 0.03 -0.07 -0.04 7.38 7.16 3if9A1 PHE 169 HZ 0.12 -0.01 -0.04 -0.04 7.32 7.34 3if9A1 GLU 170 H -0.01 0.14 0.02 -0.55 8.60 8.21 3if9A1 GLU 170 HA -0.12 -0.00 0.62 -0.75 4.29 4.03 3if9A1 GLU 170 HB2 -0.22 0.04 0.05 -0.04 2.09 1.92 3if9A1 GLU 170 HB3 -0.64 0.15 0.19 -0.04 1.99 1.64 3if9A1 GLU 170 HG2 -0.13 -0.09 -0.03 -0.04 2.34 2.04 3if9A1 GLU 170 HG3 -0.10 0.06 -0.03 -0.04 2.34 2.22 3if9A1 HIS 171 H -0.33 0.42 0.02 -0.55 8.41 7.97 3if9A1 HIS 171 HA 0.02 0.37 0.45 -0.75 4.63 4.71 3if9A1 HIS 171 HB2 0.05 0.09 0.11 -0.04 3.26 3.48 3if9A1 HIS 171 HB3 0.02 -0.05 0.19 -0.04 3.20 3.31 3if9A1 HIS 171 HD2 0.04 0.09 -0.24 -0.04 6.97 6.81 3if9A1 HIS 171 HE1 0.01 -0.06 -0.08 -0.04 7.75 7.57 3if9A1 THR 172 H 0.08 0.57 -0.28 -0.55 8.28 8.11 3if9A1 THR 172 HA 0.09 0.18 0.85 -0.75 4.39 4.75 3if9A1 THR 172 HB 0.32 -0.06 0.04 -0.04 4.32 4.59 3if9A1 THR 172 HG23 0.13 -0.02 -0.10 -0.04 1.22 1.20 3if9A1 PRO 173 HA 0.04 -0.12 0.36 -0.51 4.44 4.21 3if9A1 PRO 173 HB2 0.00 0.04 -0.13 -0.04 2.28 2.16 3if9A1 PRO 173 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.97 3if9A1 PRO 173 HG2 0.00 0.05 0.02 -0.04 2.03 2.07 3if9A1 PRO 173 HG3 -0.00 -0.02 0.02 -0.04 2.03 1.99 3if9A1 PRO 173 HD2 0.03 0.10 0.14 -0.04 3.68 3.90 3if9A1 PRO 173 HD3 0.05 0.27 -0.20 -0.04 3.65 3.73 3if9A1 VAL 174 H 0.09 0.01 0.08 -0.55 8.24 7.88 3if9A1 VAL 174 HA -0.06 0.28 0.87 -0.75 4.13 4.46 3if9A1 VAL 174 HB 0.20 -0.11 0.05 -0.04 2.12 2.23 3if9A1 VAL 174 HG13 0.03 -0.01 -0.20 -0.04 0.97 0.76 3if9A1 VAL 174 HG23 -0.16 0.02 -0.10 -0.04 0.95 0.66 3if9A1 LEU 175 H -0.00 0.83 0.27 -0.55 8.37 8.93 3if9A1 LEU 175 HA 0.00 0.07 0.58 -0.75 4.35 4.25 3if9A1 LEU 175 HB2 0.01 0.00 -0.03 -0.04 1.64 1.59 3if9A1 LEU 175 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.55 3if9A1 LEU 175 HG -0.02 0.12 -0.14 -0.04 1.64 1.57 3if9A1 LEU 175 HD13 -0.02 -0.00 -0.23 -0.04 0.93 0.64 3if9A1 LEU 175 HD23 -0.01 -0.02 -0.21 -0.04 0.89 0.61 3if9A1 HIS 176 H 0.08 0.24 0.13 -0.55 8.41 8.31 3if9A1 HIS 176 HA -0.00 0.13 0.71 -0.75 4.63 4.72 3if9A1 HIS 176 HB2 -0.04 0.02 -0.44 -0.04 3.26 2.76 3if9A1 HIS 176 HB3 -0.08 -0.07 -0.10 -0.04 3.20 2.91 3if9A1 HIS 176 HD2 -0.20 -0.08 -0.32 -0.04 6.97 6.33 3if9A1 HIS 176 HE1 -0.03 0.02 0.06 -0.04 7.75 7.75 3if9A1 VAL 177 H -0.44 0.25 0.14 -0.55 8.24 7.63 3if9A1 VAL 177 HA -0.28 0.27 0.92 -0.75 4.13 4.29 3if9A1 VAL 177 HB -0.11 0.02 0.04 -0.04 2.12 2.02 3if9A1 VAL 177 HG13 -0.20 0.01 -0.19 -0.04 0.97 0.55 3if9A1 VAL 177 HG23 -0.09 -0.02 -0.18 -0.04 0.95 0.62 3if9A1 GLU 178 H -0.61 0.78 0.27 -0.55 8.60 8.50 3if9A1 GLU 178 HA -0.23 0.16 0.75 -0.75 4.29 4.21 3if9A1 GLU 178 HB2 -0.26 0.03 -0.13 -0.04 2.09 1.69 3if9A1 GLU 178 HB3 -1.60 0.02 0.11 -0.04 1.99 0.48 3if9A1 GLU 178 HG2 0.06 0.01 -0.01 -0.04 2.34 2.36 3if9A1 GLU 178 HG3 -0.06 -0.35 0.03 -0.04 2.34 1.92 3if9A1 ARG 179 H -0.06 0.25 -0.03 -0.55 8.46 8.07 3if9A1 ARG 179 HA -0.08 0.10 0.24 -0.75 4.34 3.84 3if9A1 ARG 179 HB2 -0.14 0.15 0.11 -0.04 1.90 1.98 3if9A1 ARG 179 HB3 -0.07 -0.07 0.23 -0.04 1.80 1.85 3if9A1 ARG 179 HG2 -0.02 0.08 0.04 -0.04 1.67 1.74 3if9A1 ARG 179 HG3 -0.02 0.02 -0.17 -0.04 1.67 1.46 3if9A1 ARG 179 HD2 -0.05 -0.04 -0.01 -0.04 3.22 3.08 3if9A1 ARG 179 HD3 -0.00 0.06 0.01 -0.04 3.22 3.25 3if9A1 ASP 180 H 0.04 -0.01 0.01 -0.55 8.40 7.89 3if9A1 ASP 180 HA 0.04 0.22 0.70 -0.75 4.63 4.84 3if9A1 ASP 180 HB2 0.11 -0.07 0.08 -0.04 2.71 2.80 3if9A1 ASP 180 HB3 0.08 0.02 -0.04 -0.04 2.70 2.71 3if9A1 GLY 181 H 0.23 -0.06 -0.02 -0.55 8.43 8.04 3if9A1 GLY 181 HA2 0.17 -0.01 0.30 -0.51 4.01 3.96 3if9A1 GLY 181 HA3 0.36 0.02 0.28 -0.51 4.01 4.17 3if9A1 GLU 182 H 0.11 0.02 0.13 -0.55 8.60 8.32 3if9A1 GLU 182 HA 0.06 0.09 0.48 -0.75 4.29 4.16 3if9A1 GLU 182 HB2 0.01 -0.02 0.15 -0.04 2.09 2.20 3if9A1 GLU 182 HB3 0.00 -0.11 0.16 -0.04 1.99 2.01 3if9A1 GLU 182 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.24 3if9A1 GLU 182 HG3 0.02 0.05 -0.15 -0.04 2.34 2.23 3if9A1 ALA 183 H 0.19 -0.04 -0.05 -0.55 8.40 7.96 3if9A1 ALA 183 HA 0.16 0.21 0.77 -0.75 4.34 4.73 3if9A1 ALA 183 HB3 0.37 0.01 0.02 -0.04 1.41 1.77 3if9A1 LEU 184 H 0.14 0.39 0.22 -0.55 8.37 8.57 3if9A1 LEU 184 HA 0.03 -0.05 0.77 -0.75 4.35 4.35 3if9A1 LEU 184 HB2 0.02 0.17 -0.01 -0.04 1.64 1.78 3if9A1 LEU 184 HB3 -0.07 -0.04 -0.15 -0.04 1.64 1.33 3if9A1 LEU 184 HG -0.01 0.06 -0.08 -0.04 1.64 1.56 3if9A1 LEU 184 HD13 -0.07 -0.02 -0.30 -0.04 0.93 0.50 3if9A1 LEU 184 HD23 -0.09 -0.06 -0.16 -0.04 0.89 0.54 3if9A1 PHE 185 H -0.36 1.02 0.45 -0.55 8.34 8.90 3if9A1 PHE 185 HA -0.31 0.24 0.61 -0.75 4.62 4.41 3if9A1 PHE 185 HB2 -1.10 0.06 -0.00 -0.04 3.15 2.06 3if9A1 PHE 185 HB3 -1.67 -0.01 -0.11 -0.04 3.06 1.22 3if9A1 PHE 185 HD2 -0.46 0.04 -0.25 -0.04 7.28 6.57 3if9A1 PHE 185 HE2 -0.11 -0.06 -0.11 -0.04 7.38 7.06 3if9A1 PHE 185 HZ -0.07 -0.01 -0.07 -0.04 7.32 7.12 3if9A1 ILE 186 H -0.13 0.69 0.33 -0.55 8.25 8.59 3if9A1 ILE 186 HA -0.22 0.27 1.12 -0.75 4.18 4.60 3if9A1 ILE 186 HB -0.21 0.01 0.04 -0.04 1.89 1.69 3if9A1 ILE 186 HG12 -0.19 0.07 -0.04 -0.04 1.49 1.28 3if9A1 ILE 186 HG13 -0.33 -0.03 -0.12 -0.04 1.21 0.69 3if9A1 ILE 186 HG23 -0.17 -0.01 -0.21 -0.04 0.93 0.50 3if9A1 ILE 186 HD13 -0.75 -0.01 -0.18 -0.04 0.88 -0.10 3if9A1 LYS 187 H -0.06 0.44 0.27 -0.55 8.42 8.52 3if9A1 LYS 187 HA -0.04 0.14 0.82 -0.75 4.32 4.48 3if9A1 LYS 187 HB2 0.04 -0.09 0.11 -0.04 1.87 1.88 3if9A1 LYS 187 HB3 0.00 0.07 -0.06 -0.04 1.79 1.77 3if9A1 LYS 187 HG2 0.09 0.02 -0.08 -0.04 1.46 1.45 3if9A1 LYS 187 HG3 0.21 -0.02 -0.26 -0.04 1.46 1.35 3if9A1 LYS 187 HD2 0.20 0.01 -0.12 -0.04 1.69 1.73 3if9A1 LYS 187 HD3 0.02 -0.03 -0.10 -0.04 1.68 1.53 3if9A1 LYS 187 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.84 3if9A1 LYS 187 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.89 3if9A1 THR 188 H -0.10 0.38 -0.01 -0.55 8.28 8.00 3if9A1 THR 188 HA -0.08 0.26 0.90 -0.75 4.39 4.71 3if9A1 THR 188 HB -0.09 0.08 0.08 -0.04 4.32 4.36 3if9A1 THR 188 HG23 -0.45 0.01 -0.22 -0.04 1.22 0.51 3if9A1 PRO 189 HA -0.01 0.08 0.63 -0.51 4.44 4.63 3if9A1 PRO 189 HB2 0.01 0.09 0.03 -0.04 2.28 2.36 3if9A1 PRO 189 HB3 -0.00 0.00 0.14 -0.04 2.02 2.12 3if9A1 PRO 189 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 3if9A1 PRO 189 HG3 -0.01 -0.01 0.05 -0.04 2.03 2.02 3if9A1 PRO 189 HD2 -0.00 0.13 0.21 -0.04 3.68 3.97 3if9A1 PRO 189 HD3 -0.02 0.23 0.16 -0.04 3.65 3.99 3if9A1 SER 190 H -0.03 0.10 -0.39 -0.55 8.46 7.59 3if9A1 SER 190 HA -0.00 0.17 0.78 -0.75 4.49 4.68 3if9A1 SER 190 HB2 -0.02 0.07 0.00 -0.04 3.95 3.95 3if9A1 SER 190 HB3 0.01 0.02 0.13 -0.04 3.93 4.04 3if9A1 GLY 191 H -0.03 0.27 -0.41 -0.55 8.43 7.71 3if9A1 GLY 191 HA2 -0.03 -0.03 0.32 -0.51 4.01 3.76 3if9A1 GLY 191 HA3 -0.02 0.20 0.70 -0.51 4.01 4.37 3if9A1 ASP 192 H -0.05 0.07 0.16 -0.55 8.40 8.03 3if9A1 ASP 192 HA -0.10 0.20 0.64 -0.75 4.63 4.62 3if9A1 ASP 192 HB2 -0.19 -0.02 0.03 -0.04 2.71 2.49 3if9A1 ASP 192 HB3 -0.19 0.03 0.01 -0.04 2.70 2.52 3if9A1 VAL 193 H -0.15 0.43 0.35 -0.55 8.24 8.32 3if9A1 VAL 193 HA 0.07 0.29 0.90 -0.75 4.13 4.63 3if9A1 VAL 193 HB 0.00 -0.16 -0.05 -0.04 2.12 1.87 3if9A1 VAL 193 HG13 0.38 0.09 -0.15 -0.04 0.97 1.24 3if9A1 VAL 193 HG23 -0.03 0.03 -0.26 -0.04 0.95 0.64 3if9A1 TRP 194 H 0.35 0.95 0.44 -0.55 7.97 9.16 3if9A1 TRP 194 HA 0.14 0.22 1.02 -0.75 4.62 5.25 3if9A1 TRP 194 HB2 0.19 -0.04 0.06 -0.04 3.23 3.41 3if9A1 TRP 194 HB3 0.20 -0.01 0.03 -0.04 3.23 3.41 3if9A1 TRP 194 HD1 0.04 0.12 -0.02 -0.04 7.22 7.32 3if9A1 TRP 194 HE1 -0.09 -0.01 -0.08 -0.04 10.20 9.98 3if9A1 TRP 194 HE3 0.16 0.11 -0.22 -0.04 7.59 7.59 3if9A1 TRP 194 HZ2 -0.25 -0.02 -0.06 -0.04 7.44 7.07 3if9A1 TRP 194 HZ3 0.17 0.05 -0.12 -0.04 7.13 7.19 3if9A1 TRP 194 HH2 -0.10 -0.05 -0.05 -0.04 7.19 6.94 3if9A1 ALA 195 H 0.22 0.74 0.26 -0.55 8.40 9.07 3if9A1 ALA 195 HA -0.21 0.37 0.80 -0.75 4.34 4.55 3if9A1 ALA 195 HB3 0.04 -0.01 -0.24 -0.04 1.41 1.16 3if9A1 ASN 196 H -0.01 0.35 0.23 -0.55 8.53 8.55 3if9A1 ASN 196 HA 0.01 0.02 0.78 -0.75 4.76 4.82 3if9A1 ASN 196 HB2 0.16 0.31 0.26 -0.04 2.88 3.57 3if9A1 ASN 196 HB3 -0.06 -0.02 0.15 -0.04 2.79 2.81 3if9A1 ASN 196 HD21 0.24 -0.05 0.02 -0.04 7.03 7.19 3if9A1 ASN 196 HD22 0.19 0.04 0.10 -0.04 7.74 8.03 3if9A1 HIS 197 H 0.09 0.16 0.02 -0.55 8.41 8.13 3if9A1 HIS 197 HA -0.01 0.32 0.82 -0.75 4.63 5.00 3if9A1 HIS 197 HB2 0.01 -0.10 0.11 -0.04 3.26 3.23 3if9A1 HIS 197 HB3 -0.02 -0.01 0.03 -0.04 3.20 3.16 3if9A1 HIS 197 HD2 0.04 0.07 -0.08 -0.04 6.97 6.96 3if9A1 HIS 197 HE1 0.03 -0.01 0.02 -0.04 7.75 7.75 3if9A1 VAL 198 H -0.01 0.70 0.35 -0.55 8.24 8.73 3if9A1 VAL 198 HA -0.05 0.25 1.08 -0.75 4.13 4.66 3if9A1 VAL 198 HB -0.15 -0.03 0.04 -0.04 2.12 1.94 3if9A1 VAL 198 HG13 -0.23 -0.02 -0.26 -0.04 0.97 0.42 3if9A1 VAL 198 HG23 -0.08 -0.00 -0.31 -0.04 0.95 0.51 3if9A1 VAL 199 H -0.09 0.83 0.38 -0.55 8.24 8.81 3if9A1 VAL 199 HA -0.19 0.27 0.99 -0.75 4.13 4.44 3if9A1 VAL 199 HB -0.06 -0.12 0.07 -0.04 2.12 1.96 3if9A1 VAL 199 HG13 -0.03 -0.01 -0.29 -0.04 0.97 0.59 3if9A1 VAL 199 HG23 -0.04 0.03 -0.24 -0.04 0.95 0.67 3if9A1 VAL 200 H -0.37 0.81 0.34 -0.55 8.24 8.46 3if9A1 VAL 200 HA -0.28 0.10 0.94 -0.75 4.13 4.13 3if9A1 VAL 200 HB -0.26 0.04 0.25 -0.04 2.12 2.11 3if9A1 VAL 200 HG13 0.10 -0.04 -0.05 -0.04 0.97 0.94 3if9A1 VAL 200 HG23 -0.52 0.03 -0.08 -0.04 0.95 0.35 3if9A1 ALA 201 H -0.05 0.87 0.23 -0.55 8.40 8.89 3if9A1 ALA 201 HA 0.11 0.23 0.78 -0.75 4.34 4.70 3if9A1 ALA 201 HB3 0.03 -0.02 0.01 -0.04 1.41 1.39 3if9A1 SER 202 H 0.14 0.21 -0.08 -0.55 8.46 8.18 3if9A1 SER 202 HA 0.18 0.12 0.81 -0.75 4.49 4.85 3if9A1 SER 202 HB2 0.30 0.04 -0.10 -0.04 3.95 4.15 3if9A1 SER 202 HB3 0.37 -0.05 0.01 -0.04 3.93 4.22 3if9A1 GLY 203 H 0.14 0.15 -0.22 -0.55 8.43 7.95 3if9A1 GLY 203 HA2 0.08 -0.00 0.36 -0.51 4.01 3.94 3if9A1 GLY 203 HA3 0.15 -0.02 0.39 -0.51 4.01 4.02 3if9A1 VAL 204 H -0.22 0.14 0.22 -0.55 8.24 7.83 3if9A1 VAL 204 HA -0.31 0.09 0.18 -0.75 4.13 3.34 3if9A1 VAL 204 HB -0.42 0.02 -0.02 -0.04 2.12 1.66 3if9A1 VAL 204 HG13 -1.56 0.00 -0.05 -0.04 0.97 -0.68 3if9A1 VAL 204 HG23 -0.52 0.01 -0.11 -0.04 0.95 0.29 3if9A1 TRP 205 H 0.23 0.28 -0.19 -0.55 7.97 7.75 3if9A1 TRP 205 HA 0.23 0.16 0.70 -0.75 4.62 4.96 3if9A1 TRP 205 HB2 0.13 0.09 0.10 -0.04 3.23 3.50 3if9A1 TRP 205 HB3 0.10 0.02 0.17 -0.04 3.23 3.48 3if9A1 TRP 205 HD1 0.07 0.05 0.03 -0.04 7.22 7.33 3if9A1 TRP 205 HE1 0.23 0.06 -0.00 -0.04 10.20 10.45 3if9A1 TRP 205 HE3 0.10 0.25 0.08 -0.04 7.59 7.98 3if9A1 TRP 205 HZ2 0.21 0.10 0.01 -0.04 7.44 7.73 3if9A1 TRP 205 HZ3 0.08 -0.18 0.07 -0.04 7.13 7.06 3if9A1 TRP 205 HH2 0.11 -0.05 0.07 -0.04 7.19 7.28 3if9A1 SER 206 H -0.17 0.44 -0.48 -0.55 8.46 7.70 3if9A1 SER 206 HA 0.40 0.05 0.26 -0.75 4.49 4.45 3if9A1 SER 206 HB2 -0.58 0.11 -0.11 -0.04 3.95 3.33 3if9A1 SER 206 HB3 0.40 0.01 -0.02 -0.04 3.93 4.27 3if9A1 GLY 207 H 0.24 0.17 -0.41 -0.55 8.43 7.89 3if9A1 GLY 207 HA2 0.46 0.20 0.31 -0.51 4.01 4.46 3if9A1 GLY 207 HA3 0.31 0.07 0.28 -0.51 4.01 4.15 3if9A1 MET 208 H 0.14 0.23 -0.22 -0.55 8.47 8.07 3if9A1 MET 208 HA -0.00 0.06 0.37 -0.75 4.52 4.20 3if9A1 MET 208 HB2 -0.06 0.01 0.13 -0.04 2.15 2.18 3if9A1 MET 208 HB3 -0.47 -0.00 0.04 -0.04 2.03 1.55 3if9A1 MET 208 HG2 -0.25 -0.00 -0.03 -0.04 2.63 2.31 3if9A1 MET 208 HG3 -0.13 -0.01 0.05 -0.04 2.56 2.43 3if9A1 MET 208 HE3 -0.24 -0.03 0.02 -0.04 2.10 1.81 3if9A1 PHE 209 H 0.20 0.24 -0.32 -0.55 8.34 7.91 3if9A1 PHE 209 HA 0.03 0.08 0.41 -0.75 4.62 4.39 3if9A1 PHE 209 HB2 0.14 0.06 0.08 -0.04 3.15 3.39 3if9A1 PHE 209 HB3 0.04 0.03 -0.05 -0.04 3.06 3.04 3if9A1 PHE 209 HD2 0.02 -0.02 -0.05 -0.04 7.28 7.19 3if9A1 PHE 209 HE2 -0.00 -0.05 -0.22 -0.04 7.38 7.07 3if9A1 PHE 209 HZ -0.01 0.08 -0.09 -0.04 7.32 7.26 3if9A1 PHE 210 H 0.48 0.34 -0.04 -0.55 8.34 8.57 3if9A1 PHE 210 HA 0.03 0.01 0.42 -0.75 4.62 4.33 3if9A1 PHE 210 HB2 0.08 0.12 0.15 -0.04 3.15 3.46 3if9A1 PHE 210 HB3 -0.10 -0.02 -0.13 -0.04 3.06 2.77 3if9A1 PHE 210 HD2 -0.12 0.05 -0.14 -0.04 7.28 7.02 3if9A1 PHE 210 HE2 -0.26 -0.05 -0.10 -0.04 7.38 6.93 3if9A1 PHE 210 HZ -0.26 0.01 -0.08 -0.04 7.32 6.95 3if9A1 LYS 211 H 0.19 0.58 -0.17 -0.55 8.42 8.47 3if9A1 LYS 211 HA 0.08 0.16 0.44 -0.75 4.32 4.25 3if9A1 LYS 211 HB2 0.08 0.04 0.09 -0.04 1.87 2.04 3if9A1 LYS 211 HB3 0.05 0.02 0.06 -0.04 1.79 1.88 3if9A1 LYS 211 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.39 3if9A1 LYS 211 HG3 0.04 0.01 0.04 -0.04 1.46 1.51 3if9A1 LYS 211 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 3if9A1 LYS 211 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 3if9A1 LYS 211 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 3if9A1 LYS 211 HE3 0.04 0.10 -0.02 -0.04 2.99 3.08 3if9A1 GLN 212 H 0.06 0.50 -0.03 -0.55 8.47 8.45 3if9A1 GLN 212 HA 0.03 -0.01 0.43 -0.75 4.36 4.06 3if9A1 GLN 212 HB2 -0.01 0.04 0.21 -0.04 2.15 2.34 3if9A1 GLN 212 HB3 -0.22 0.01 0.13 -0.04 2.02 1.90 3if9A1 GLN 212 HG2 0.02 -0.04 0.12 -0.04 2.40 2.46 3if9A1 GLN 212 HG3 -0.06 0.18 0.15 -0.04 2.39 2.61 3if9A1 GLN 212 HE21 -0.17 0.22 0.03 -0.04 6.97 7.01 3if9A1 GLN 212 HE22 -0.11 -0.04 0.04 -0.04 7.69 7.54 3if9A1 LEU 213 H 0.11 0.33 -0.73 -0.55 8.37 7.53 3if9A1 LEU 213 HA 0.08 0.12 0.65 -0.75 4.35 4.46 3if9A1 LEU 213 HB2 0.22 0.08 0.11 -0.04 1.64 2.01 3if9A1 LEU 213 HB3 0.33 -0.09 0.15 -0.04 1.64 1.99 3if9A1 LEU 213 HG 0.08 -0.01 -0.12 -0.04 1.64 1.55 3if9A1 LEU 213 HD13 0.14 -0.04 -0.12 -0.04 0.93 0.86 3if9A1 LEU 213 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.73 3if9A1 GLY 214 H 0.08 0.43 -0.28 -0.55 8.43 8.12 3if9A1 GLY 214 HA2 0.06 0.00 0.29 -0.51 4.01 3.85 3if9A1 GLY 214 HA3 0.10 0.02 0.46 -0.51 4.01 4.08 3if9A1 LEU 215 H 0.07 0.51 0.02 -0.55 8.37 8.43 3if9A1 LEU 215 HA -0.02 0.14 0.92 -0.75 4.35 4.63 3if9A1 LEU 215 HB2 0.09 0.08 -0.01 -0.04 1.64 1.76 3if9A1 LEU 215 HB3 -0.00 -0.19 -0.02 -0.04 1.64 1.39 3if9A1 LEU 215 HG -0.12 0.18 -0.54 -0.04 1.64 1.12 3if9A1 LEU 215 HD13 -0.60 -0.02 -0.04 -0.04 0.93 0.23 3if9A1 LEU 215 HD23 -0.16 -0.01 0.00 -0.04 0.89 0.68 3if9A1 ASN 216 H -0.08 0.15 0.07 -0.55 8.53 8.12 3if9A1 ASN 216 HA -0.04 0.25 0.69 -0.75 4.76 4.91 3if9A1 ASN 216 HB2 -0.08 -0.00 0.04 -0.04 2.88 2.80 3if9A1 ASN 216 HB3 -0.06 -0.01 0.11 -0.04 2.79 2.79 3if9A1 ASN 216 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 3if9A1 ASN 216 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.62 3if9A1 ASN 217 H -0.30 0.04 -0.23 -0.55 8.53 7.50 3if9A1 ASN 217 HA -0.47 0.01 0.49 -0.75 4.76 4.03 3if9A1 ASN 217 HB2 -2.05 -0.04 0.03 -0.04 2.88 0.78 3if9A1 ASN 217 HB3 -1.50 0.04 -0.03 -0.04 2.79 1.26 3if9A1 ASN 217 HD21 -0.86 0.34 0.13 -0.04 7.03 6.60 3if9A1 ASN 217 HD22 -2.65 -0.03 0.03 -0.04 7.74 5.05 3if9A1 ALA 218 H -0.34 0.09 0.27 -0.55 8.40 7.87 3if9A1 ALA 218 HA -0.05 0.11 0.78 -0.75 4.34 4.43 3if9A1 ALA 218 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 3if9A1 PHE 219 H 0.24 0.18 0.16 -0.55 8.34 8.37 3if9A1 PHE 219 HA -0.04 0.38 0.90 -0.75 4.62 5.10 3if9A1 PHE 219 HB2 0.04 0.05 0.11 -0.04 3.15 3.31 3if9A1 PHE 219 HB3 -0.06 -0.07 -0.04 -0.04 3.06 2.85 3if9A1 PHE 219 HD2 0.03 -0.01 -0.28 -0.04 7.28 6.98 3if9A1 PHE 219 HE2 0.01 0.00 -0.45 -0.04 7.38 6.90 3if9A1 PHE 219 HZ 0.30 0.02 -0.22 -0.04 7.32 7.38 3if9A1 LEU 220 H -0.02 0.48 0.05 -0.55 8.37 8.33 3if9A1 LEU 220 HA -0.11 0.24 0.93 -0.75 4.35 4.65 3if9A1 LEU 220 HB2 -0.06 0.02 -0.10 -0.04 1.64 1.46 3if9A1 LEU 220 HB3 -0.10 -0.06 -0.00 -0.04 1.64 1.43 3if9A1 LEU 220 HG -0.14 0.12 -0.18 -0.04 1.64 1.40 3if9A1 LEU 220 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 3if9A1 LEU 220 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.65 3if9A1 PRO 221 HA -0.39 0.24 0.60 -0.51 4.44 4.38 3if9A1 PRO 221 HB2 -0.66 0.19 -0.12 -0.04 2.28 1.66 3if9A1 PRO 221 HB3 -1.28 -0.02 0.01 -0.04 2.02 0.69 3if9A1 PRO 221 HG2 -0.83 -0.16 -0.09 -0.04 2.03 0.91 3if9A1 PRO 221 HG3 -3.25 0.06 -0.13 -0.04 2.03 -1.33 3if9A1 PRO 221 HD2 -0.45 0.11 0.25 -0.04 3.68 3.55 3if9A1 PRO 221 HD3 -1.25 0.21 0.07 -0.04 3.65 2.64 3if9A1 VAL 222 H -0.10 0.56 0.27 -0.55 8.24 8.43 3if9A1 VAL 222 HA -0.06 0.15 0.55 -0.75 4.13 4.02 3if9A1 VAL 222 HB 0.16 -0.05 0.15 -0.04 2.12 2.33 3if9A1 VAL 222 HG13 0.08 0.02 -0.14 -0.04 0.97 0.89 3if9A1 VAL 222 HG23 0.19 0.02 -0.12 -0.04 0.95 1.01 3if9A1 LYS 223 H -0.08 0.57 0.16 -0.55 8.42 8.51 3if9A1 LYS 223 HA -0.05 0.21 0.73 -0.75 4.32 4.45 3if9A1 LYS 223 HB2 -0.04 0.25 0.10 -0.04 1.87 2.14 3if9A1 LYS 223 HB3 -0.03 -0.08 0.15 -0.04 1.79 1.78 3if9A1 LYS 223 HG2 -0.01 -0.08 -0.35 -0.04 1.46 0.98 3if9A1 LYS 223 HG3 0.02 0.09 -0.09 -0.04 1.46 1.44 3if9A1 LYS 223 HD2 0.03 -0.04 -0.10 -0.04 1.69 1.54 3if9A1 LYS 223 HD3 0.00 -0.12 -0.13 -0.04 1.68 1.39 3if9A1 LYS 223 HE2 0.03 -0.10 -0.35 -0.04 2.99 2.52 3if9A1 LYS 223 HE3 0.06 0.26 -0.36 -0.04 2.99 2.91 3if9A1 GLY 224 H -0.02 0.58 0.42 -0.55 8.43 8.88 3if9A1 GLY 224 HA2 -0.06 0.31 0.90 -0.51 4.01 4.65 3if9A1 GLY 224 HA3 -0.04 0.03 0.35 -0.51 4.01 3.85 3if9A1 GLU 225 H -0.10 0.06 0.23 -0.55 8.60 8.25 3if9A1 GLU 225 HA -0.15 0.32 1.18 -0.75 4.29 4.88 3if9A1 GLU 225 HB2 -0.10 -0.10 0.12 -0.04 2.09 1.96 3if9A1 GLU 225 HB3 -0.12 0.09 0.01 -0.04 1.99 1.92 3if9A1 GLU 225 HG2 -0.02 0.01 -0.06 -0.04 2.34 2.23 3if9A1 GLU 225 HG3 -0.03 0.00 -0.32 -0.04 2.34 1.95 3if9A1 CYS 226 H -0.57 0.88 0.50 -0.55 8.50 8.75 3if9A1 CYS 226 HA -0.45 0.21 1.15 -0.75 4.58 4.74 3if9A1 CYS 226 HB2 -1.85 -0.03 -0.03 -0.04 2.97 1.02 3if9A1 CYS 226 HB3 -0.79 0.11 0.13 -0.04 2.97 2.37 3if9A1 LEU 227 H -0.50 0.64 0.46 -0.55 8.37 8.43 3if9A1 LEU 227 HA -0.45 0.13 0.84 -0.75 4.35 4.12 3if9A1 LEU 227 HB2 -0.03 0.14 0.26 -0.04 1.64 1.97 3if9A1 LEU 227 HB3 -0.14 -0.08 -0.03 -0.04 1.64 1.35 3if9A1 LEU 227 HG -0.18 -0.01 0.02 -0.04 1.64 1.44 3if9A1 LEU 227 HD13 -0.05 0.01 -0.27 -0.04 0.93 0.58 3if9A1 LEU 227 HD23 -0.10 -0.02 -0.10 -0.04 0.89 0.63 3if9A1 SER 228 H 0.12 0.64 0.45 -0.55 8.46 9.13 3if9A1 SER 228 HA 0.02 0.32 1.11 -0.75 4.49 5.18 3if9A1 SER 228 HB2 -0.09 0.09 0.13 -0.04 3.95 4.04 3if9A1 SER 228 HB3 0.29 -0.00 0.09 -0.04 3.93 4.27 3if9A1 VAL 229 H -0.07 0.40 0.34 -0.55 8.24 8.36 3if9A1 VAL 229 HA -0.04 0.21 0.98 -0.75 4.13 4.52 3if9A1 VAL 229 HB 0.05 0.09 -0.07 -0.04 2.12 2.15 3if9A1 VAL 229 HG13 0.01 0.00 -0.25 -0.04 0.97 0.69 3if9A1 VAL 229 HG23 -0.00 -0.02 -0.15 -0.04 0.95 0.74 3if9A1 TRP 230 H 0.21 0.58 0.20 -0.55 7.97 8.42 3if9A1 TRP 230 HA 0.03 0.18 0.88 -0.75 4.62 4.96 3if9A1 TRP 230 HB2 0.02 -0.04 0.17 -0.04 3.23 3.34 3if9A1 TRP 230 HB3 0.02 0.03 -0.05 -0.04 3.23 3.18 3if9A1 TRP 230 HD1 0.03 0.08 -0.15 -0.04 7.22 7.15 3if9A1 TRP 230 HE1 0.03 0.01 -0.07 -0.04 10.20 10.13 3if9A1 TRP 230 HE3 0.02 0.08 -0.21 -0.04 7.59 7.44 3if9A1 TRP 230 HZ2 0.02 -0.02 -0.05 -0.04 7.44 7.35 3if9A1 TRP 230 HZ3 0.02 0.29 -0.04 -0.04 7.13 7.36 3if9A1 TRP 230 HH2 0.02 -0.02 -0.03 -0.04 7.19 7.11 3if9A1 ASN 231 H 0.18 0.80 0.17 -0.55 8.53 9.13 3if9A1 ASN 231 HA 0.08 0.04 0.82 -0.75 4.76 4.94 3if9A1 ASN 231 HB2 0.04 -0.05 -0.02 -0.04 2.88 2.80 3if9A1 ASN 231 HB3 0.08 0.17 0.15 -0.04 2.79 3.14 3if9A1 ASN 231 HD21 -0.00 0.24 -0.14 -0.04 7.03 7.08 3if9A1 ASN 231 HD22 0.04 -0.00 -0.04 -0.04 7.74 7.70 3if9A1 ASP 232 H 0.09 0.23 -0.05 -0.55 8.40 8.13 3if9A1 ASP 232 HA 0.06 0.23 0.78 -0.75 4.63 4.95 3if9A1 ASP 232 HB2 0.03 0.00 0.03 -0.04 2.71 2.74 3if9A1 ASP 232 HB3 0.00 0.02 0.11 -0.04 2.70 2.79 3if9A1 ASP 233 H -0.00 -0.06 -0.13 -0.55 8.40 7.66 3if9A1 ASP 233 HA -0.02 0.25 0.77 -0.75 4.63 4.88 3if9A1 ASP 233 HB2 -0.05 -0.02 0.01 -0.04 2.71 2.60 3if9A1 ASP 233 HB3 -0.05 0.02 -0.05 -0.04 2.70 2.58 3if9A1 ILE 234 H -0.08 0.01 -0.02 -0.55 8.25 7.61 3if9A1 ILE 234 HA -0.31 0.23 0.69 -0.75 4.18 4.04 3if9A1 ILE 234 HB -0.21 -0.11 -0.02 -0.04 1.89 1.51 3if9A1 ILE 234 HG12 -1.08 -0.02 -0.09 -0.04 1.49 0.26 3if9A1 ILE 234 HG13 -1.24 0.11 -0.11 -0.04 1.21 -0.07 3if9A1 ILE 234 HG23 -0.27 -0.00 -0.27 -0.04 0.93 0.34 3if9A1 ILE 234 HD13 -0.22 -0.04 -0.20 -0.04 0.88 0.38 3if9A1 PRO 235 HA 0.03 0.11 0.75 -0.51 4.44 4.81 3if9A1 PRO 235 HB2 0.08 0.04 0.00 -0.04 2.28 2.35 3if9A1 PRO 235 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 3if9A1 PRO 235 HG2 0.20 0.00 0.13 -0.04 2.03 2.33 3if9A1 PRO 235 HG3 0.12 0.05 0.08 -0.04 2.03 2.24 3if9A1 PRO 235 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 3if9A1 PRO 235 HD3 0.03 0.19 0.12 -0.04 3.65 3.95 3if9A1 LEU 236 H 0.05 0.27 0.01 -0.55 8.37 8.16 3if9A1 LEU 236 HA 0.08 0.03 0.40 -0.75 4.35 4.10 3if9A1 LEU 236 HB2 0.05 0.05 -0.16 -0.04 1.64 1.54 3if9A1 LEU 236 HB3 0.05 -0.00 -0.02 -0.04 1.64 1.63 3if9A1 LEU 236 HG 0.06 0.08 -0.32 -0.04 1.64 1.42 3if9A1 LEU 236 HD13 0.10 -0.02 0.01 -0.04 0.93 0.98 3if9A1 LEU 236 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.76 3if9A1 THR 237 H 0.07 0.07 0.10 -0.55 8.28 7.97 3if9A1 THR 237 HA 0.16 0.19 0.81 -0.75 4.39 4.80 3if9A1 THR 237 HB 0.04 0.04 0.03 -0.04 4.32 4.39 3if9A1 THR 237 HG23 0.10 -0.01 0.01 -0.04 1.22 1.28 3if9A1 LYS 238 H 0.02 -0.06 0.07 -0.55 8.42 7.91 3if9A1 LYS 238 HA -0.03 0.25 0.47 -0.75 4.32 4.26 3if9A1 LYS 238 HB2 -0.11 -0.08 -0.01 -0.04 1.87 1.62 3if9A1 LYS 238 HB3 -0.29 0.00 -0.20 -0.04 1.79 1.26 3if9A1 LYS 238 HG2 -0.40 -0.01 -0.25 -0.04 1.46 0.76 3if9A1 LYS 238 HG3 -0.15 0.11 -0.19 -0.04 1.46 1.19 3if9A1 LYS 238 HD2 -0.22 -0.04 -0.08 -0.04 1.69 1.31 3if9A1 LYS 238 HD3 -1.25 -0.05 -0.12 -0.04 1.68 0.22 3if9A1 LYS 238 HE2 -0.41 -0.03 -0.05 -0.04 2.99 2.46 3if9A1 LYS 238 HE3 -1.29 -0.04 -0.08 -0.04 2.99 1.54 3if9A1 THR 239 H -0.00 0.67 0.32 -0.55 8.28 8.72 3if9A1 THR 239 HA 0.03 0.20 0.83 -0.75 4.39 4.69 3if9A1 THR 239 HB 0.04 -0.03 0.18 -0.04 4.32 4.47 3if9A1 THR 239 HG23 0.09 -0.02 -0.22 -0.04 1.22 1.03 3if9A1 LEU 240 H 0.11 0.47 0.37 -0.55 8.37 8.78 3if9A1 LEU 240 HA 0.22 0.18 1.00 -0.75 4.35 5.00 3if9A1 LEU 240 HB2 0.13 -0.07 0.16 -0.04 1.64 1.82 3if9A1 LEU 240 HB3 0.16 -0.01 0.06 -0.04 1.64 1.81 3if9A1 LEU 240 HG 0.12 0.13 0.01 -0.04 1.64 1.86 3if9A1 LEU 240 HD13 0.11 -0.00 -0.05 -0.04 0.93 0.94 3if9A1 LEU 240 HD23 0.21 -0.01 -0.10 -0.04 0.89 0.95 3if9A1 TYR 241 H 0.31 0.44 0.41 -0.55 8.29 8.89 3if9A1 TYR 241 HA 0.19 0.32 1.10 -0.75 4.56 5.41 3if9A1 TYR 241 HB2 0.13 0.01 -0.25 -0.04 3.06 2.91 3if9A1 TYR 241 HB3 0.16 -0.03 0.11 -0.04 2.98 3.17 3if9A1 TYR 241 HD2 0.14 0.00 -0.21 -0.04 7.15 7.03 3if9A1 TYR 241 HE2 0.09 -0.03 -0.11 -0.04 6.85 6.76 3if9A1 HIS 242 H -0.31 0.79 0.22 -0.55 8.41 8.56 3if9A1 HIS 242 HA 0.17 0.04 0.47 -0.75 4.63 4.56 3if9A1 HIS 242 HB2 0.31 0.08 -0.06 -0.04 3.26 3.55 3if9A1 HIS 242 HB3 0.05 0.03 -0.02 -0.04 3.20 3.21 3if9A1 HIS 242 HD2 0.30 0.33 0.12 -0.04 6.97 7.67 3if9A1 HIS 242 HE1 -0.08 0.00 -0.06 -0.04 7.75 7.57 3if9A1 ASP 243 H -0.15 0.17 0.12 -0.55 8.40 7.98 3if9A1 ASP 243 HA -0.13 0.02 0.36 -0.75 4.63 4.13 3if9A1 ASP 243 HB2 -0.75 -0.03 -0.03 -0.04 2.71 1.86 3if9A1 ASP 243 HB3 -0.35 0.14 -0.11 -0.04 2.70 2.34 3if9A1 ALA 244 H -0.15 0.02 -0.11 -0.55 8.40 7.61 3if9A1 ALA 244 HA 0.08 -0.06 0.27 -0.75 4.34 3.87 3if9A1 ALA 244 HB3 0.03 0.05 0.03 -0.04 1.41 1.49 3if9A1 CYS 245 H -0.33 0.53 -0.50 -0.55 8.50 7.65 3if9A1 CYS 245 HA -0.31 0.15 1.15 -0.75 4.58 4.82 3if9A1 CYS 245 HB2 -0.16 0.09 0.11 -0.04 2.97 2.97 3if9A1 CYS 245 HB3 -0.23 0.02 0.13 -0.04 2.97 2.85 3if9A1 TYR 246 H -0.54 0.80 0.46 -0.55 8.29 8.46 3if9A1 TYR 246 HA -0.03 0.28 1.01 -0.75 4.56 5.07 3if9A1 TYR 246 HB2 0.05 0.03 -0.10 -0.04 3.06 3.00 3if9A1 TYR 246 HB3 0.09 -0.02 -0.27 -0.04 2.98 2.74 3if9A1 TYR 246 HD2 -0.03 0.08 -0.34 -0.04 7.15 6.82 3if9A1 TYR 246 HE2 -0.01 0.05 -0.16 -0.04 6.85 6.69 3if9A1 ILE 247 H 0.15 0.59 0.31 -0.55 8.25 8.76 3if9A1 ILE 247 HA 0.05 0.24 0.89 -0.75 4.18 4.61 3if9A1 ILE 247 HB 0.07 -0.05 0.19 -0.04 1.89 2.06 3if9A1 ILE 247 HG12 -0.01 0.02 -0.01 -0.04 1.49 1.44 3if9A1 ILE 247 HG13 -0.00 -0.08 -0.43 -0.04 1.21 0.66 3if9A1 ILE 247 HG23 0.03 -0.00 -0.15 -0.04 0.93 0.76 3if9A1 ILE 247 HD13 0.03 0.00 -0.05 -0.04 0.88 0.83 3if9A1 VAL 248 H 0.06 0.69 0.25 -0.55 8.24 8.69 3if9A1 VAL 248 HA -0.09 0.20 0.88 -0.75 4.13 4.37 3if9A1 VAL 248 HB -0.05 -0.03 0.15 -0.04 2.12 2.14 3if9A1 VAL 248 HG13 -0.66 0.02 -0.22 -0.04 0.97 0.06 3if9A1 VAL 248 HG23 -0.06 -0.03 -0.20 -0.04 0.95 0.63 3if9A1 PRO 249 HA 0.00 0.11 0.71 -0.51 4.44 4.75 3if9A1 PRO 249 HB2 0.12 0.09 -0.00 -0.04 2.28 2.44 3if9A1 PRO 249 HB3 0.05 0.01 -0.03 -0.04 2.02 2.01 3if9A1 PRO 249 HG2 -0.08 0.08 -0.09 -0.04 2.03 1.91 3if9A1 PRO 249 HG3 0.03 0.04 -0.53 -0.04 2.03 1.52 3if9A1 PRO 249 HD2 -0.14 0.02 0.10 -0.04 3.68 3.62 3if9A1 PRO 249 HD3 -0.02 0.23 0.09 -0.04 3.65 3.90 3if9A1 ARG 250 H 0.02 0.69 0.35 -0.55 8.46 8.97 3if9A1 ARG 250 HA 0.21 0.21 0.82 -0.75 4.34 4.83 3if9A1 ARG 250 HB2 0.00 -0.01 0.12 -0.04 1.90 1.97 3if9A1 ARG 250 HB3 0.06 -0.13 0.13 -0.04 1.80 1.83 3if9A1 ARG 250 HG2 -0.03 0.07 -0.23 -0.04 1.67 1.44 3if9A1 ARG 250 HG3 -0.02 0.00 -0.09 -0.04 1.67 1.53 3if9A1 ARG 250 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 3if9A1 ARG 250 HD3 0.08 -0.02 -0.02 -0.04 3.22 3.23 3if9A1 LYS 251 H 0.14 0.18 0.12 -0.55 8.42 8.31 3if9A1 LYS 251 HA 0.09 0.17 0.39 -0.75 4.32 4.22 3if9A1 LYS 251 HB2 0.04 -0.03 0.02 -0.04 1.87 1.86 3if9A1 LYS 251 HB3 0.01 0.04 0.13 -0.04 1.79 1.92 3if9A1 LYS 251 HG2 -0.03 0.04 -0.01 -0.04 1.46 1.41 3if9A1 LYS 251 HG3 0.14 -0.02 -0.02 -0.04 1.46 1.53 3if9A1 LYS 251 HD2 0.01 0.02 -0.39 -0.04 1.69 1.28 3if9A1 LYS 251 HD3 -0.02 -0.05 -0.07 -0.04 1.68 1.50 3if9A1 LYS 251 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.85 3if9A1 LYS 251 HE3 -0.11 0.06 0.01 -0.04 2.99 2.91 3if9A1 SER 252 H 0.08 -0.04 -0.57 -0.55 8.46 7.38 3if9A1 SER 252 HA 0.12 0.22 0.71 -0.75 4.49 4.79 3if9A1 SER 252 HB2 0.20 0.05 0.07 -0.04 3.95 4.24 3if9A1 SER 252 HB3 0.08 0.02 0.01 -0.04 3.93 3.99 3if9A1 GLY 253 H 0.11 0.42 -0.16 -0.55 8.43 8.25 3if9A1 GLY 253 HA2 0.13 0.11 0.33 -0.51 4.01 4.08 3if9A1 GLY 253 HA3 0.26 0.16 0.69 -0.51 4.01 4.60 3if9A1 ARG 254 H -0.03 -0.09 -0.29 -0.55 8.46 7.50 3if9A1 ARG 254 HA -0.31 0.30 0.91 -0.75 4.34 4.48 3if9A1 ARG 254 HB2 -0.20 -0.15 0.04 -0.04 1.90 1.54 3if9A1 ARG 254 HB3 -0.29 0.07 -0.00 -0.04 1.80 1.53 3if9A1 ARG 254 HG2 -1.65 0.11 -0.02 -0.04 1.67 0.06 3if9A1 ARG 254 HG3 -0.89 -0.02 -0.08 -0.04 1.67 0.63 3if9A1 ARG 254 HD2 -0.28 -0.05 -0.04 -0.04 3.22 2.80 3if9A1 ARG 254 HD3 -0.40 -0.00 -0.04 -0.04 3.22 2.73 3if9A1 LEU 255 H -0.10 0.38 0.24 -0.55 8.37 8.34 3if9A1 LEU 255 HA -0.02 0.29 0.87 -0.75 4.35 4.74 3if9A1 LEU 255 HB2 -0.01 -0.10 0.02 -0.04 1.64 1.51 3if9A1 LEU 255 HB3 0.00 0.02 -0.11 -0.04 1.64 1.51 3if9A1 LEU 255 HG 0.01 -0.04 -0.21 -0.04 1.64 1.36 3if9A1 LEU 255 HD13 0.01 -0.00 -0.13 -0.04 0.93 0.77 3if9A1 LEU 255 HD23 0.02 0.05 -0.17 -0.04 0.89 0.75 3if9A1 VAL 256 H 0.00 0.75 0.29 -0.55 8.24 8.73 3if9A1 VAL 256 HA 0.14 0.16 0.99 -0.75 4.13 4.67 3if9A1 VAL 256 HB 0.07 -0.00 0.18 -0.04 2.12 2.32 3if9A1 VAL 256 HG13 0.35 -0.00 -0.11 -0.04 0.97 1.16 3if9A1 VAL 256 HG23 0.13 0.00 -0.06 -0.04 0.95 0.98 3if9A1 VAL 257 H -0.05 0.70 0.43 -0.55 8.24 8.77 3if9A1 VAL 257 HA -0.09 0.37 1.20 -0.75 4.13 4.86 3if9A1 VAL 257 HB -0.13 -0.00 0.11 -0.04 2.12 2.06 3if9A1 VAL 257 HG13 -0.15 -0.00 -0.08 -0.04 0.97 0.70 3if9A1 VAL 257 HG23 -0.04 -0.01 -0.23 -0.04 0.95 0.63 3if9A1 GLY 258 H -0.66 0.65 0.47 -0.55 8.43 8.34 3if9A1 GLY 258 HA2 -0.40 0.08 0.67 -0.51 4.01 3.85 3if9A1 GLY 258 HA3 -0.62 -0.01 0.44 -0.51 4.01 3.31 3if9A1 ALA 259 H -0.32 0.33 0.29 -0.55 8.40 8.16 3if9A1 ALA 259 HA -0.26 0.18 0.53 -0.75 4.34 4.04 3if9A1 ALA 259 HB3 -0.10 -0.01 0.09 -0.04 1.41 1.35 3if9A1 THR 260 H -0.13 0.15 0.30 -0.55 8.28 8.04 3if9A1 THR 260 HA -0.08 0.15 0.68 -0.75 4.39 4.38 3if9A1 THR 260 HB -0.06 0.05 0.04 -0.04 4.32 4.32 3if9A1 THR 260 HG23 -0.08 -0.00 0.08 -0.04 1.22 1.17 3if9A1 MET 261 H -0.04 0.20 0.17 -0.55 8.47 8.25 3if9A1 MET 261 HA -0.02 0.20 0.77 -0.75 4.52 4.71 3if9A1 MET 261 HB2 0.00 -0.02 0.20 -0.04 2.15 2.29 3if9A1 MET 261 HB3 0.04 -0.02 0.05 -0.04 2.03 2.05 3if9A1 MET 261 HG2 -0.02 0.13 -0.40 -0.04 2.63 2.29 3if9A1 MET 261 HG3 -0.00 0.02 -0.02 -0.04 2.56 2.51 3if9A1 MET 261 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 3if9A1 LYS 262 H -0.02 0.39 0.03 -0.55 8.42 8.26 3if9A1 LYS 262 HA -0.02 0.26 0.98 -0.75 4.32 4.79 3if9A1 LYS 262 HB2 -0.03 -0.00 0.11 -0.04 1.87 1.91 3if9A1 LYS 262 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.78 3if9A1 LYS 262 HG2 -0.02 0.07 -0.01 -0.04 1.46 1.46 3if9A1 LYS 262 HG3 -0.03 -0.04 -0.45 -0.04 1.46 0.91 3if9A1 LYS 262 HD2 -0.03 -0.04 -0.12 -0.04 1.69 1.46 3if9A1 LYS 262 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 3if9A1 LYS 262 HE2 -0.02 0.07 -0.03 -0.04 2.99 2.97 3if9A1 LYS 262 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 3if9A1 PRO 263 HA -0.06 0.19 0.66 -0.51 4.44 4.73 3if9A1 PRO 263 HB2 -0.03 0.06 -0.00 -0.04 2.28 2.26 3if9A1 PRO 263 HB3 -0.02 0.01 0.07 -0.04 2.02 2.05 3if9A1 PRO 263 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 3if9A1 PRO 263 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 3if9A1 PRO 263 HD2 -0.01 0.11 0.21 -0.04 3.68 3.94 3if9A1 PRO 263 HD3 -0.00 0.19 -0.08 -0.04 3.65 3.72 3if9A1 GLY 264 H -0.16 0.75 0.34 -0.55 8.43 8.82 3if9A1 GLY 264 HA2 -0.09 -0.00 0.37 -0.51 4.01 3.78 3if9A1 GLY 264 HA3 -0.01 0.10 0.53 -0.51 4.01 4.13 3if9A1 ASP 265 H -0.10 0.30 -0.33 -0.55 8.40 7.73 3if9A1 ASP 265 HA 0.09 0.10 0.83 -0.75 4.63 4.89 3if9A1 ASP 265 HB2 0.01 0.06 -0.08 -0.04 2.71 2.66 3if9A1 ASP 265 HB3 -0.02 0.04 0.13 -0.04 2.70 2.81 3if9A1 TRP 266 H 0.33 0.20 0.15 -0.55 7.97 8.11 3if9A1 TRP 266 HA 0.01 0.12 0.55 -0.75 4.62 4.55 3if9A1 TRP 266 HB2 0.05 0.02 0.06 -0.04 3.23 3.32 3if9A1 TRP 266 HB3 0.09 -0.02 0.09 -0.04 3.23 3.35 3if9A1 TRP 266 HD1 0.02 0.13 0.02 -0.04 7.22 7.35 3if9A1 TRP 266 HE1 0.01 0.04 0.03 -0.04 10.20 10.23 3if9A1 TRP 266 HE3 -0.01 -0.04 0.01 -0.04 7.59 7.51 3if9A1 TRP 266 HZ2 -0.01 0.08 0.07 -0.04 7.44 7.54 3if9A1 TRP 266 HZ3 -0.88 -0.10 -0.13 -0.04 7.13 5.97 3if9A1 TRP 266 HH2 -0.14 0.10 0.01 -0.04 7.19 7.12 3if9A1 SER 267 H 0.16 0.01 -0.19 -0.55 8.46 7.89 3if9A1 SER 267 HA 0.19 0.10 0.49 -0.75 4.49 4.51 3if9A1 SER 267 HB2 0.11 -0.01 0.05 -0.04 3.95 4.05 3if9A1 SER 267 HB3 0.12 0.02 0.06 -0.04 3.93 4.09 3if9A1 GLU 268 H 0.15 0.12 0.12 -0.55 8.60 8.44 3if9A1 GLU 268 HA 0.14 0.20 0.75 -0.75 4.29 4.62 3if9A1 GLU 268 HB2 0.18 -0.00 0.08 -0.04 2.09 2.31 3if9A1 GLU 268 HB3 0.15 0.06 0.14 -0.04 1.99 2.30 3if9A1 GLU 268 HG2 0.20 0.00 -0.01 -0.04 2.34 2.49 3if9A1 GLU 268 HG3 0.22 0.06 -0.25 -0.04 2.34 2.32 3if9A1 THR 269 H 0.11 0.09 -0.10 -0.55 8.28 7.83 3if9A1 THR 269 HA 0.15 0.21 0.74 -0.75 4.39 4.73 3if9A1 THR 269 HB 0.11 -0.06 -0.00 -0.04 4.32 4.33 3if9A1 THR 269 HG23 0.21 0.06 -0.01 -0.04 1.22 1.44 3if9A1 PRO 270 HA 0.03 -0.02 0.35 -0.51 4.44 4.28 3if9A1 PRO 270 HB2 0.02 0.03 -0.09 -0.04 2.28 2.20 3if9A1 PRO 270 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 3if9A1 PRO 270 HG2 0.46 0.05 -0.11 -0.04 2.03 2.39 3if9A1 PRO 270 HG3 0.08 0.17 -0.21 -0.04 2.03 2.04 3if9A1 PRO 270 HD2 0.35 0.15 0.08 -0.04 3.68 4.22 3if9A1 PRO 270 HD3 0.20 0.10 0.04 -0.04 3.65 3.95 3if9A1 ASP 271 H -0.01 0.05 0.16 -0.55 8.40 8.05 3if9A1 ASP 271 HA -0.02 0.34 0.92 -0.75 4.63 5.12 3if9A1 ASP 271 HB2 -0.01 -0.08 0.20 -0.04 2.71 2.77 3if9A1 ASP 271 HB3 0.01 0.14 0.10 -0.04 2.70 2.90 3if9A1 LEU 272 H -0.04 0.21 0.13 -0.55 8.37 8.12 3if9A1 LEU 272 HA -0.09 0.13 0.28 -0.75 4.35 3.92 3if9A1 LEU 272 HB2 -0.06 0.07 0.12 -0.04 1.64 1.73 3if9A1 LEU 272 HB3 -0.04 -0.03 0.13 -0.04 1.64 1.66 3if9A1 LEU 272 HG -0.07 0.00 0.02 -0.04 1.64 1.55 3if9A1 LEU 272 HD13 -0.05 0.02 0.00 -0.04 0.93 0.87 3if9A1 LEU 272 HD23 -0.04 0.01 -0.15 -0.04 0.89 0.67 3if9A1 GLY 273 H -0.04 0.08 -0.10 -0.55 8.43 7.82 3if9A1 GLY 273 HA2 -0.04 0.12 0.35 -0.51 4.01 3.92 3if9A1 GLY 273 HA3 -0.03 0.08 0.26 -0.51 4.01 3.81 3if9A1 GLY 274 H -0.04 0.03 -0.25 -0.55 8.43 7.61 3if9A1 GLY 274 HA2 -0.06 0.07 0.40 -0.51 4.01 3.91 3if9A1 GLY 274 HA3 -0.06 0.02 0.29 -0.51 4.01 3.75 3if9A1 LEU 275 H -0.08 0.44 -0.09 -0.55 8.37 8.09 3if9A1 LEU 275 HA -0.11 0.03 0.34 -0.75 4.35 3.85 3if9A1 LEU 275 HB2 -0.12 0.09 0.06 -0.04 1.64 1.63 3if9A1 LEU 275 HB3 -0.11 0.02 -0.02 -0.04 1.64 1.49 3if9A1 LEU 275 HG -0.10 -0.01 -0.02 -0.04 1.64 1.48 3if9A1 LEU 275 HD13 -0.27 0.01 -0.09 -0.04 0.93 0.53 3if9A1 LEU 275 HD23 -0.08 -0.00 -0.07 -0.04 0.89 0.69 3if9A1 GLU 276 H -0.07 0.52 -0.20 -0.55 8.60 8.30 3if9A1 GLU 276 HA -0.06 0.03 0.39 -0.75 4.29 3.90 3if9A1 GLU 276 HB2 -0.05 0.07 0.11 -0.04 2.09 2.18 3if9A1 GLU 276 HB3 -0.05 0.09 0.11 -0.04 1.99 2.10 3if9A1 GLU 276 HG2 -0.04 -0.04 0.00 -0.04 2.34 2.21 3if9A1 GLU 276 HG3 -0.04 0.00 0.03 -0.04 2.34 2.29 3if9A1 SER 277 H -0.07 0.51 -0.21 -0.55 8.46 8.14 3if9A1 SER 277 HA -0.06 0.02 0.37 -0.75 4.49 4.07 3if9A1 SER 277 HB2 -0.06 -0.04 0.08 -0.04 3.95 3.89 3if9A1 SER 277 HB3 -0.05 0.02 0.10 -0.04 3.93 3.96 3if9A1 VAL 278 H -0.10 0.44 -0.11 -0.55 8.24 7.92 3if9A1 VAL 278 HA -0.14 0.02 0.42 -0.75 4.13 3.68 3if9A1 VAL 278 HB -0.13 0.10 0.12 -0.04 2.12 2.16 3if9A1 VAL 278 HG13 -0.19 -0.01 -0.19 -0.04 0.97 0.53 3if9A1 VAL 278 HG23 -0.17 0.04 0.01 -0.04 0.95 0.79 3if9A1 MET 279 H -0.08 0.57 -0.17 -0.55 8.47 8.24 3if9A1 MET 279 HA -0.07 0.03 0.40 -0.75 4.52 4.12 3if9A1 MET 279 HB2 -0.05 0.10 0.14 -0.04 2.15 2.29 3if9A1 MET 279 HB3 -0.04 -0.02 -0.02 -0.04 2.03 1.91 3if9A1 MET 279 HG2 -0.05 -0.01 -0.03 -0.04 2.63 2.49 3if9A1 MET 279 HG3 -0.07 0.13 0.02 -0.04 2.56 2.59 3if9A1 MET 279 HE3 -0.06 -0.02 -0.07 -0.04 2.10 1.91 3if9A1 LYS 280 H -0.06 0.53 -0.10 -0.55 8.42 8.23 3if9A1 LYS 280 HA -0.04 0.02 0.42 -0.75 4.32 3.97 3if9A1 LYS 280 HB2 -0.04 0.01 0.11 -0.04 1.87 1.91 3if9A1 LYS 280 HB3 -0.06 0.06 0.18 -0.04 1.79 1.94 3if9A1 LYS 280 HG2 -0.05 0.01 -0.16 -0.04 1.46 1.21 3if9A1 LYS 280 HG3 -0.04 -0.03 -0.02 -0.04 1.46 1.33 3if9A1 LYS 280 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 3if9A1 LYS 280 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.59 3if9A1 LYS 280 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 3if9A1 LYS 280 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 3if9A1 LYS 281 H -0.08 0.55 -0.13 -0.55 8.42 8.21 3if9A1 LYS 281 HA -0.08 -0.01 0.41 -0.75 4.32 3.88 3if9A1 LYS 281 HB2 -0.09 0.01 0.10 -0.04 1.87 1.85 3if9A1 LYS 281 HB3 -0.11 0.10 0.10 -0.04 1.79 1.83 3if9A1 LYS 281 HG2 -0.12 0.01 -0.05 -0.04 1.46 1.26 3if9A1 LYS 281 HG3 -0.09 -0.01 -0.28 -0.04 1.46 1.04 3if9A1 LYS 281 HD2 -0.09 -0.04 0.03 -0.04 1.69 1.54 3if9A1 LYS 281 HD3 -0.08 -0.00 -0.01 -0.04 1.68 1.54 3if9A1 LYS 281 HE2 -0.06 0.13 -0.05 -0.04 2.99 2.98 3if9A1 LYS 281 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.79 3if9A1 ALA 282 H -0.08 0.52 -0.25 -0.55 8.40 8.04 3if9A1 ALA 282 HA -0.05 -0.01 0.32 -0.75 4.34 3.85 3if9A1 ALA 282 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 3if9A1 LYS 283 H -0.03 0.46 -0.28 -0.55 8.42 8.02 3if9A1 LYS 283 HA 0.01 0.08 0.22 -0.75 4.32 3.87 3if9A1 LYS 283 HB2 -0.02 0.15 0.10 -0.04 1.87 2.06 3if9A1 LYS 283 HB3 -0.00 -0.06 -0.01 -0.04 1.79 1.68 3if9A1 LYS 283 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 3if9A1 LYS 283 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.41 3if9A1 LYS 283 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.58 3if9A1 LYS 283 HD3 -0.02 0.07 -0.08 -0.04 1.68 1.60 3if9A1 LYS 283 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 3if9A1 LYS 283 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 3if9A1 THR 284 H -0.04 0.37 -0.24 -0.55 8.28 7.82 3if9A1 THR 284 HA -0.01 0.01 0.44 -0.75 4.39 4.08 3if9A1 THR 284 HB -0.22 -0.08 0.05 -0.04 4.32 4.02 3if9A1 THR 284 HG23 -0.09 0.04 0.03 -0.04 1.22 1.16 3if9A1 MET 285 H 0.01 0.30 -0.54 -0.55 8.47 7.70 3if9A1 MET 285 HA 0.30 0.04 0.66 -0.75 4.52 4.77 3if9A1 MET 285 HB2 0.05 0.15 0.06 -0.04 2.15 2.38 3if9A1 MET 285 HB3 0.13 -0.09 -0.05 -0.04 2.03 1.98 3if9A1 MET 285 HG2 0.18 -0.08 -0.15 -0.04 2.63 2.54 3if9A1 MET 285 HG3 -0.02 0.09 -0.13 -0.04 2.56 2.45 3if9A1 MET 285 HE3 0.12 0.01 -0.34 -0.04 2.10 1.85 3if9A1 LEU 286 H 0.05 0.54 -0.05 -0.55 8.37 8.37 3if9A1 LEU 286 HA 0.09 0.26 0.77 -0.75 4.35 4.71 3if9A1 LEU 286 HB2 0.07 -0.03 -0.21 -0.04 1.64 1.43 3if9A1 LEU 286 HB3 0.05 -0.06 0.13 -0.04 1.64 1.71 3if9A1 LEU 286 HG 0.10 0.05 -0.16 -0.04 1.64 1.59 3if9A1 LEU 286 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 3if9A1 LEU 286 HD23 0.08 -0.00 -0.16 -0.04 0.89 0.77 3if9A1 PRO 287 HA 0.04 0.11 0.43 -0.51 4.44 4.50 3if9A1 PRO 287 HB2 0.07 -0.00 0.09 -0.04 2.28 2.39 3if9A1 PRO 287 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 3if9A1 PRO 287 HG2 0.05 -0.05 0.08 -0.04 2.03 2.07 3if9A1 PRO 287 HG3 0.05 0.12 0.09 -0.04 2.03 2.25 3if9A1 PRO 287 HD2 0.08 0.34 0.07 -0.04 3.68 4.13 3if9A1 PRO 287 HD3 0.08 0.10 -0.18 -0.04 3.65 3.61 3if9A1 ALA 288 H 0.11 0.22 -0.19 -0.55 8.40 7.99 3if9A1 ALA 288 HA 0.05 0.04 0.34 -0.75 4.34 4.02 3if9A1 ALA 288 HB3 0.06 0.02 0.02 -0.04 1.41 1.46 3if9A1 ILE 289 H 0.03 0.65 -0.45 -0.55 8.25 7.93 3if9A1 ILE 289 HA 0.01 0.01 0.32 -0.75 4.18 3.77 3if9A1 ILE 289 HB 0.02 0.04 0.03 -0.04 1.89 1.93 3if9A1 ILE 289 HG12 0.00 -0.00 -0.00 -0.04 1.49 1.45 3if9A1 ILE 289 HG13 0.01 -0.05 -0.02 -0.04 1.21 1.11 3if9A1 ILE 289 HG23 0.00 0.04 -0.26 -0.04 0.93 0.67 3if9A1 ILE 289 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.71 3if9A1 GLN 290 H 0.02 0.48 -0.18 -0.55 8.47 8.24 3if9A1 GLN 290 HA 0.01 0.06 0.47 -0.75 4.36 4.15 3if9A1 GLN 290 HB2 0.01 -0.05 0.09 -0.04 2.15 2.15 3if9A1 GLN 290 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 3if9A1 GLN 290 HG2 0.02 0.20 0.05 -0.04 2.40 2.63 3if9A1 GLN 290 HG3 0.02 0.00 -0.29 -0.04 2.39 2.08 3if9A1 GLN 290 HE21 0.02 -0.05 -0.03 -0.04 6.97 6.86 3if9A1 GLN 290 HE22 0.02 0.00 -0.07 -0.04 7.69 7.61 3if9A1 ASN 291 H 0.02 0.35 -0.30 -0.55 8.53 8.05 3if9A1 ASN 291 HA 0.02 0.13 0.71 -0.75 4.76 4.86 3if9A1 ASN 291 HB2 0.02 0.07 0.02 -0.04 2.88 2.94 3if9A1 ASN 291 HB3 0.02 -0.05 0.13 -0.04 2.79 2.86 3if9A1 ASN 291 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.96 3if9A1 ASN 291 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 3if9A1 MET 292 H 0.03 0.35 -0.40 -0.55 8.47 7.89 3if9A1 MET 292 HA 0.06 0.05 0.73 -0.75 4.52 4.61 3if9A1 MET 292 HB2 0.03 0.14 0.11 -0.04 2.15 2.39 3if9A1 MET 292 HB3 0.07 0.07 0.04 -0.04 2.03 2.17 3if9A1 MET 292 HG2 0.03 -0.06 0.03 -0.04 2.63 2.59 3if9A1 MET 292 HG3 0.01 0.11 0.00 -0.04 2.56 2.64 3if9A1 MET 292 HE3 -0.03 0.00 -0.20 -0.04 2.10 1.83 3if9A1 LYS 293 H 0.13 0.14 0.25 -0.55 8.42 8.38 3if9A1 LYS 293 HA 0.09 0.07 0.53 -0.75 4.32 4.25 3if9A1 LYS 293 HB2 0.18 -0.05 0.22 -0.04 1.87 2.18 3if9A1 LYS 293 HB3 0.20 0.10 0.02 -0.04 1.79 2.07 3if9A1 LYS 293 HG2 0.07 0.00 0.06 -0.04 1.46 1.55 3if9A1 LYS 293 HG3 0.07 0.04 0.01 -0.04 1.46 1.54 3if9A1 LYS 293 HD2 0.06 -0.02 0.09 -0.04 1.69 1.78 3if9A1 LYS 293 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 3if9A1 LYS 293 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 3if9A1 LYS 293 HE3 0.03 0.04 0.00 -0.04 2.99 3.03 3if9A1 VAL 294 H 0.09 0.10 0.21 -0.55 8.24 8.10 3if9A1 VAL 294 HA 0.07 0.11 0.67 -0.75 4.13 4.23 3if9A1 VAL 294 HB 0.10 -0.02 0.05 -0.04 2.12 2.20 3if9A1 VAL 294 HG13 0.10 -0.00 -0.06 -0.04 0.97 0.96 3if9A1 VAL 294 HG23 0.04 0.01 0.06 -0.04 0.95 1.02 3if9A1 ASP 295 H 0.06 0.63 0.36 -0.55 8.40 8.90 3if9A1 ASP 295 HA 0.19 0.16 0.87 -0.75 4.63 5.10 3if9A1 ASP 295 HB2 -0.37 0.01 -0.21 -0.04 2.71 2.10 3if9A1 ASP 295 HB3 -0.17 -0.04 -0.03 -0.04 2.70 2.43 3if9A1 ARG 296 H 0.11 0.12 0.28 -0.55 8.46 8.43 3if9A1 ARG 296 HA 0.07 0.24 0.94 -0.75 4.34 4.84 3if9A1 ARG 296 HB2 0.20 -0.04 0.03 -0.04 1.90 2.04 3if9A1 ARG 296 HB3 0.05 0.06 0.14 -0.04 1.80 2.00 3if9A1 ARG 296 HG2 0.01 0.18 -0.26 -0.04 1.67 1.56 3if9A1 ARG 296 HG3 -0.03 -0.04 -0.14 -0.04 1.67 1.41 3if9A1 ARG 296 HD2 -0.11 0.02 0.03 -0.04 3.22 3.12 3if9A1 ARG 296 HD3 -0.06 -0.00 -0.03 -0.04 3.22 3.08 3if9A1 PHE 297 H -0.36 0.31 0.27 -0.55 8.34 8.01 3if9A1 PHE 297 HA -0.12 0.20 0.95 -0.75 4.62 4.90 3if9A1 PHE 297 HB2 -0.06 0.01 0.15 -0.04 3.15 3.21 3if9A1 PHE 297 HB3 -0.02 0.02 0.04 -0.04 3.06 3.05 3if9A1 PHE 297 HD2 0.05 0.01 -0.13 -0.04 7.28 7.16 3if9A1 PHE 297 HE2 0.05 0.02 0.01 -0.04 7.38 7.41 3if9A1 PHE 297 HZ 0.04 0.00 0.02 -0.04 7.32 7.34 3if9A1 TRP 298 H -0.35 0.86 0.46 -0.55 7.97 8.40 3if9A1 TRP 298 HA 0.03 0.07 0.55 -0.75 4.62 4.51 3if9A1 TRP 298 HB2 -0.03 0.01 0.22 -0.04 3.23 3.39 3if9A1 TRP 298 HB3 -0.11 0.11 -0.06 -0.04 3.23 3.13 3if9A1 TRP 298 HD1 0.00 0.01 -0.20 -0.04 7.22 6.99 3if9A1 TRP 298 HE1 0.01 0.48 -0.02 -0.04 10.20 10.63 3if9A1 TRP 298 HE3 -0.09 -0.09 -0.57 -0.04 7.59 6.80 3if9A1 TRP 298 HZ2 -0.00 0.04 -0.16 -0.04 7.44 7.27 3if9A1 TRP 298 HZ3 -0.07 -0.08 -0.24 -0.04 7.13 6.70 3if9A1 TRP 298 HH2 -0.05 0.00 -0.20 -0.04 7.19 6.90 3if9A1 ALA 299 H 0.29 0.36 0.28 -0.55 8.40 8.78 3if9A1 ALA 299 HA 0.00 0.32 1.00 -0.75 4.34 4.91 3if9A1 ALA 299 HB3 0.06 -0.03 -0.32 -0.04 1.41 1.08 3if9A1 GLY 300 H 0.06 0.45 0.37 -0.55 8.43 8.77 3if9A1 GLY 300 HA2 0.14 0.08 0.56 -0.51 4.01 4.28 3if9A1 GLY 300 HA3 0.13 0.02 0.32 -0.51 4.01 3.97 3if9A1 LEU 301 H 0.07 0.07 0.11 -0.55 8.37 8.07 3if9A1 LEU 301 HA -0.09 0.23 0.82 -0.75 4.35 4.57 3if9A1 LEU 301 HB2 -0.25 -0.15 0.14 -0.04 1.64 1.34 3if9A1 LEU 301 HB3 -0.34 0.05 -0.03 -0.04 1.64 1.28 3if9A1 LEU 301 HG 0.10 -0.09 -0.10 -0.04 1.64 1.51 3if9A1 LEU 301 HD13 -0.03 0.05 -0.02 -0.04 0.93 0.89 3if9A1 LEU 301 HD23 -0.02 0.08 -0.33 -0.04 0.89 0.58 3if9A1 ARG 302 H -0.09 0.70 0.24 -0.55 8.46 8.76 3if9A1 ARG 302 HA -0.05 0.10 0.69 -0.75 4.34 4.33 3if9A1 ARG 302 HB2 -0.11 -0.01 0.21 -0.04 1.90 1.94 3if9A1 ARG 302 HB3 -0.25 0.01 -0.02 -0.04 1.80 1.49 3if9A1 ARG 302 HG2 -0.20 0.04 0.05 -0.04 1.67 1.51 3if9A1 ARG 302 HG3 -0.13 -0.00 0.05 -0.04 1.67 1.55 3if9A1 ARG 302 HD2 -0.39 -0.01 -0.03 -0.04 3.22 2.75 3if9A1 ARG 302 HD3 -0.85 -0.10 -0.15 -0.04 3.22 2.09 3if9A1 PRO 303 HA -0.04 0.14 0.58 -0.51 4.44 4.61 3if9A1 PRO 303 HB2 0.16 -0.06 -0.01 -0.04 2.28 2.34 3if9A1 PRO 303 HB3 -0.05 -0.09 -0.13 -0.04 2.02 1.71 3if9A1 PRO 303 HG2 0.15 -0.09 0.04 -0.04 2.03 2.09 3if9A1 PRO 303 HG3 0.05 -0.12 0.13 -0.04 2.03 2.05 3if9A1 PRO 303 HD2 0.09 0.42 0.18 -0.04 3.68 4.33 3if9A1 PRO 303 HD3 0.02 0.16 0.35 -0.04 3.65 4.13 3if9A1 GLY 304 H 0.05 0.56 0.10 -0.55 8.43 8.59 3if9A1 GLY 304 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 3if9A1 GLY 304 HA3 -0.05 0.14 0.30 -0.51 4.01 3.89 3if9A1 THR 305 H -0.24 0.13 0.19 -0.55 8.28 7.80 3if9A1 THR 305 HA -0.25 0.32 0.95 -0.75 4.39 4.65 3if9A1 THR 305 HB -0.34 -0.05 0.20 -0.04 4.32 4.09 3if9A1 THR 305 HG23 -0.31 0.05 -0.09 -0.04 1.22 0.83 3if9A1 LYS 306 H -0.18 0.24 0.18 -0.55 8.42 8.11 3if9A1 LYS 306 HA -0.14 0.08 0.35 -0.75 4.32 3.85 3if9A1 LYS 306 HB2 -0.11 0.03 0.16 -0.04 1.87 1.91 3if9A1 LYS 306 HB3 -0.10 0.05 0.08 -0.04 1.79 1.77 3if9A1 LYS 306 HG2 -0.11 0.01 0.05 -0.04 1.46 1.37 3if9A1 LYS 306 HG3 -0.15 -0.03 0.14 -0.04 1.46 1.39 3if9A1 LYS 306 HD2 -0.10 0.04 0.07 -0.04 1.69 1.66 3if9A1 LYS 306 HD3 -0.09 0.03 0.04 -0.04 1.68 1.62 3if9A1 LYS 306 HE2 -0.09 -0.01 0.03 -0.04 2.99 2.88 3if9A1 LYS 306 HE3 -0.14 -0.08 0.09 -0.04 2.99 2.82 3if9A1 ASP 307 H -0.20 0.07 -0.11 -0.55 8.40 7.61 3if9A1 ASP 307 HA -0.15 0.27 0.94 -0.75 4.63 4.93 3if9A1 ASP 307 HB2 -0.15 -0.00 0.15 -0.04 2.71 2.66 3if9A1 ASP 307 HB3 -0.13 0.06 0.02 -0.04 2.70 2.61 3if9A1 GLY 308 H -0.26 0.14 -0.30 -0.55 8.43 7.46 3if9A1 GLY 308 HA2 -0.35 -0.07 0.33 -0.51 4.01 3.41 3if9A1 GLY 308 HA3 -0.28 0.13 0.57 -0.51 4.01 3.92 3if9A1 LYS 309 H -0.28 0.05 -0.22 -0.55 8.42 7.41 3if9A1 LYS 309 HA -0.23 0.11 0.91 -0.75 4.32 4.36 3if9A1 LYS 309 HB2 -0.21 0.06 0.03 -0.04 1.87 1.70 3if9A1 LYS 309 HB3 0.05 0.07 0.06 -0.04 1.79 1.93 3if9A1 LYS 309 HG2 -1.00 -0.05 -0.05 -0.04 1.46 0.32 3if9A1 LYS 309 HG3 -0.41 0.02 -0.23 -0.04 1.46 0.80 3if9A1 LYS 309 HD2 -0.23 0.09 -0.00 -0.04 1.69 1.50 3if9A1 LYS 309 HD3 -0.22 0.03 -0.02 -0.04 1.68 1.43 3if9A1 LYS 309 HE2 -0.29 -0.12 -0.00 -0.04 2.99 2.54 3if9A1 LYS 309 HE3 -0.25 0.05 -0.01 -0.04 2.99 2.74 3if9A1 PRO 310 HA -0.23 0.13 0.52 -0.51 4.44 4.35 3if9A1 PRO 310 HB2 -0.46 0.04 -0.35 -0.04 2.28 1.47 3if9A1 PRO 310 HB3 -0.68 -0.19 -0.65 -0.04 2.02 0.46 3if9A1 PRO 310 HG2 -0.53 0.08 -0.16 -0.04 2.03 1.38 3if9A1 PRO 310 HG3 -0.25 -0.06 -0.14 -0.04 2.03 1.54 3if9A1 PRO 310 HD2 0.38 0.08 0.14 -0.04 3.68 4.24 3if9A1 PRO 310 HD3 0.16 0.03 0.09 -0.04 3.65 3.90 3if9A1 TYR 311 H 0.08 0.68 0.24 -0.55 8.29 8.73 3if9A1 TYR 311 HA 0.12 0.36 0.74 -0.75 4.56 5.02 3if9A1 TYR 311 HB2 0.31 -0.13 0.11 -0.04 3.06 3.31 3if9A1 TYR 311 HB3 0.20 0.03 -0.10 -0.04 2.98 3.06 3if9A1 TYR 311 HD2 -0.01 0.08 -0.13 -0.04 7.15 7.05 3if9A1 TYR 311 HE2 -0.46 0.03 0.00 -0.04 6.85 6.39 3if9A1 ILE 312 H 0.24 0.71 0.05 -0.55 8.25 8.69 3if9A1 ILE 312 HA 0.18 0.34 1.12 -0.75 4.18 5.07 3if9A1 ILE 312 HB -0.01 0.02 0.09 -0.04 1.89 1.94 3if9A1 ILE 312 HG12 -0.04 -0.06 -0.34 -0.04 1.49 1.01 3if9A1 ILE 312 HG13 -0.26 0.01 -0.45 -0.04 1.21 0.46 3if9A1 ILE 312 HG23 0.08 -0.02 -0.06 -0.04 0.93 0.89 3if9A1 ILE 312 HD13 -0.41 -0.02 -0.15 -0.04 0.88 0.25 3if9A1 GLY 313 H 0.23 0.56 0.30 -0.55 8.43 8.97 3if9A1 GLY 313 HA2 0.14 0.02 0.34 -0.51 4.01 4.01 3if9A1 GLY 313 HA3 0.17 0.11 0.48 -0.51 4.01 4.26 3if9A1 ARG 314 H 0.14 0.11 0.14 -0.55 8.46 8.29 3if9A1 ARG 314 HA 0.14 0.21 0.55 -0.75 4.34 4.48 3if9A1 ARG 314 HB2 0.13 -0.06 -0.06 -0.04 1.90 1.86 3if9A1 ARG 314 HB3 0.12 0.13 0.04 -0.04 1.80 2.06 3if9A1 ARG 314 HG2 0.09 0.04 -0.02 -0.04 1.67 1.74 3if9A1 ARG 314 HG3 0.10 -0.10 0.08 -0.04 1.67 1.71 3if9A1 ARG 314 HD2 0.09 -0.04 -0.00 -0.04 3.22 3.22 3if9A1 ARG 314 HD3 0.09 0.12 0.07 -0.04 3.22 3.46 3if9A1 HIS 315 H 0.26 0.89 0.40 -0.55 8.41 9.42 3if9A1 HIS 315 HA 0.23 0.04 0.62 -0.75 4.63 4.77 3if9A1 HIS 315 HB2 0.20 0.05 0.18 -0.04 3.26 3.65 3if9A1 HIS 315 HB3 0.09 0.12 0.32 -0.04 3.20 3.69 3if9A1 HIS 315 HD2 0.17 -0.03 0.02 -0.04 6.97 7.09 3if9A1 HIS 315 HE1 0.05 0.03 -0.02 -0.04 7.75 7.77 3if9A1 PRO 316 HA 0.13 0.09 0.28 -0.51 4.44 4.42 3if9A1 PRO 316 HB2 0.09 0.05 0.01 -0.04 2.28 2.39 3if9A1 PRO 316 HB3 0.06 -0.02 0.13 -0.04 2.02 2.15 3if9A1 PRO 316 HG2 0.02 0.08 0.04 -0.04 2.03 2.14 3if9A1 PRO 316 HG3 -0.02 -0.03 0.05 -0.04 2.03 1.99 3if9A1 PRO 316 HD2 -0.29 0.10 0.22 -0.04 3.68 3.67 3if9A1 PRO 316 HD3 0.01 0.13 0.25 -0.04 3.65 4.00 3if9A1 GLU 317 H 0.69 0.04 -0.56 -0.55 8.60 8.23 3if9A1 GLU 317 HA 0.07 0.23 0.96 -0.75 4.29 4.79 3if9A1 GLU 317 HB2 0.16 0.01 0.01 -0.04 2.09 2.22 3if9A1 GLU 317 HB3 -0.01 0.02 0.14 -0.04 1.99 2.11 3if9A1 GLU 317 HG2 0.06 -0.00 0.03 -0.04 2.34 2.38 3if9A1 GLU 317 HG3 0.09 0.07 -0.21 -0.04 2.34 2.25 3if9A1 ASP 318 H 0.09 0.55 -0.16 -0.55 8.40 8.33 3if9A1 ASP 318 HA -0.04 0.08 0.68 -0.75 4.63 4.60 3if9A1 ASP 318 HB2 -0.29 0.14 -0.30 -0.04 2.71 2.22 3if9A1 ASP 318 HB3 -0.26 -0.06 0.13 -0.04 2.70 2.46 3if9A1 SER 319 H 0.02 0.20 0.13 -0.55 8.46 8.27 3if9A1 SER 319 HA 0.08 0.08 0.39 -0.75 4.49 4.29 3if9A1 SER 319 HB2 0.04 -0.02 0.14 -0.04 3.95 4.08 3if9A1 SER 319 HB3 0.08 0.09 0.03 -0.04 3.93 4.09 3if9A1 ARG 320 H -0.01 0.01 -0.40 -0.55 8.46 7.51 3if9A1 ARG 320 HA 0.00 0.20 0.63 -0.75 4.34 4.42 3if9A1 ARG 320 HB2 -0.07 -0.06 0.04 -0.04 1.90 1.76 3if9A1 ARG 320 HB3 -0.14 0.04 0.11 -0.04 1.80 1.77 3if9A1 ARG 320 HG2 -0.29 0.22 0.17 -0.04 1.67 1.72 3if9A1 ARG 320 HG3 -0.08 -0.15 0.03 -0.04 1.67 1.43 3if9A1 ARG 320 HD2 -0.07 0.00 0.09 -0.04 3.22 3.21 3if9A1 ARG 320 HD3 -0.05 -0.01 0.08 -0.04 3.22 3.21 3if9A1 ILE 321 H 0.01 0.40 -0.12 -0.55 8.25 7.99 3if9A1 ILE 321 HA -0.12 0.20 1.03 -0.75 4.18 4.54 3if9A1 ILE 321 HB 0.03 0.01 0.19 -0.04 1.89 2.08 3if9A1 ILE 321 HG12 -0.13 -0.00 -0.09 -0.04 1.49 1.23 3if9A1 ILE 321 HG13 -0.08 -0.09 -0.29 -0.04 1.21 0.71 3if9A1 ILE 321 HG23 -0.33 -0.01 -0.13 -0.04 0.93 0.42 3if9A1 ILE 321 HD13 -0.08 0.00 -0.04 -0.04 0.88 0.72 3if9A1 LEU 322 H -0.24 0.82 0.45 -0.55 8.37 8.85 3if9A1 LEU 322 HA -0.01 0.25 1.03 -0.75 4.35 4.87 3if9A1 LEU 322 HB2 -0.06 -0.06 -0.05 -0.04 1.64 1.44 3if9A1 LEU 322 HB3 0.02 -0.03 -0.06 -0.04 1.64 1.53 3if9A1 LEU 322 HG 0.06 0.05 -0.42 -0.04 1.64 1.28 3if9A1 LEU 322 HD13 0.05 0.02 -0.27 -0.04 0.93 0.68 3if9A1 LEU 322 HD23 0.05 -0.02 -0.19 -0.04 0.89 0.69 3if9A1 PHE 323 H 0.21 0.67 0.34 -0.55 8.34 9.01 3if9A1 PHE 323 HA -0.01 0.10 0.99 -0.75 4.62 4.95 3if9A1 PHE 323 HB2 0.15 0.03 -0.03 -0.04 3.15 3.26 3if9A1 PHE 323 HB3 0.15 -0.07 0.04 -0.04 3.06 3.14 3if9A1 PHE 323 HD2 -0.31 0.03 -0.12 -0.04 7.28 6.85 3if9A1 PHE 323 HE2 -0.38 -0.03 -0.17 -0.04 7.38 6.76 3if9A1 PHE 323 HZ -0.25 0.08 -0.12 -0.04 7.32 6.98 3if9A1 ALA 324 H 0.25 0.49 0.15 -0.55 8.40 8.74 3if9A1 ALA 324 HA 0.22 0.25 0.85 -0.75 4.34 4.90 3if9A1 ALA 324 HB3 0.14 -0.01 -0.04 -0.04 1.41 1.46 3if9A1 ALA 325 H 0.26 0.67 0.21 -0.55 8.40 8.99 3if9A1 ALA 325 HA 0.28 -0.07 0.74 -0.75 4.34 4.53 3if9A1 ALA 325 HB3 0.26 0.04 -0.10 -0.04 1.41 1.57 3if9A1 GLY 326 H 0.23 -0.01 0.12 -0.55 8.43 8.22 3if9A1 GLY 326 HA2 0.32 0.27 0.16 -0.51 4.01 4.25 3if9A1 GLY 326 HA3 0.20 0.22 0.74 -0.51 4.01 4.67 3if9A1 HIS 327 H 0.24 -0.08 -0.00 -0.55 8.41 8.02 3if9A1 HIS 327 HA 0.15 0.18 0.55 -0.75 4.63 4.75 3if9A1 HIS 327 HB2 0.08 -0.08 0.14 -0.04 3.26 3.36 3if9A1 HIS 327 HB3 0.09 -0.03 -0.23 -0.04 3.20 2.99 3if9A1 HIS 327 HD2 0.04 0.05 -0.18 -0.04 6.97 6.83 3if9A1 HIS 327 HE1 0.06 0.07 -0.36 -0.04 7.75 7.48 3if9A1 PHE 328 H 0.30 0.35 -0.02 -0.55 8.34 8.41 3if9A1 PHE 328 HA 0.04 0.08 0.00 -0.75 4.62 3.99 3if9A1 PHE 328 HB2 0.01 0.15 0.03 -0.04 3.15 3.29 3if9A1 PHE 328 HB3 0.06 -0.12 0.18 -0.04 3.06 3.14 3if9A1 PHE 328 HD2 0.01 -0.03 -0.17 -0.04 7.28 7.05 3if9A1 PHE 328 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.29 3if9A1 PHE 328 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 3if9A1 ARG 329 H 0.18 0.18 0.03 -0.55 8.46 8.30 3if9A1 ARG 329 HA -0.21 0.20 0.66 -0.75 4.34 4.24 3if9A1 ARG 329 HB2 0.08 0.01 0.03 -0.04 1.90 1.98 3if9A1 ARG 329 HB3 -0.03 0.03 0.13 -0.04 1.80 1.89 3if9A1 ARG 329 HG2 -0.39 0.07 -0.02 -0.04 1.67 1.30 3if9A1 ARG 329 HG3 -1.16 -0.05 -0.08 -0.04 1.67 0.33 3if9A1 ARG 329 HD2 0.05 0.05 -0.02 -0.04 3.22 3.26 3if9A1 ARG 329 HD3 0.19 -0.02 -0.02 -0.04 3.22 3.34 3if9A1 ASN 330 H 0.13 0.08 -0.57 -0.55 8.53 7.62 3if9A1 ASN 330 HA 0.03 0.22 0.92 -0.75 4.76 5.18 3if9A1 ASN 330 HB2 0.02 -0.01 0.07 -0.04 2.88 2.92 3if9A1 ASN 330 HB3 0.09 0.14 -0.29 -0.04 2.79 2.69 3if9A1 ASN 330 HD21 0.79 0.07 -0.04 -0.04 7.03 7.81 3if9A1 ASN 330 HD22 0.20 0.09 -0.07 -0.04 7.74 7.92 3if9A1 GLY 331 H 0.07 0.31 -0.15 -0.55 8.43 8.11 3if9A1 GLY 331 HA2 -0.08 0.08 0.28 -0.51 4.01 3.78 3if9A1 GLY 331 HA3 -0.01 0.07 0.24 -0.51 4.01 3.80 3if9A1 ILE 332 H 0.00 0.09 -0.36 -0.55 8.25 7.44 3if9A1 ILE 332 HA 0.04 0.10 0.44 -0.75 4.18 4.00 3if9A1 ILE 332 HB -0.01 0.05 -0.05 -0.04 1.89 1.83 3if9A1 ILE 332 HG12 0.01 -0.07 -0.05 -0.04 1.49 1.34 3if9A1 ILE 332 HG13 0.01 0.05 -0.05 -0.04 1.21 1.18 3if9A1 ILE 332 HG23 0.03 0.03 -0.18 -0.04 0.93 0.77 3if9A1 ILE 332 HD13 0.03 0.00 -0.11 -0.04 0.88 0.76 3if9A1 LEU 333 H -0.01 0.09 -0.13 -0.55 8.37 7.76 3if9A1 LEU 333 HA 0.04 0.10 0.40 -0.75 4.35 4.13 3if9A1 LEU 333 HB2 -0.06 -0.02 0.03 -0.04 1.64 1.55 3if9A1 LEU 333 HB3 -0.04 0.10 0.02 -0.04 1.64 1.68 3if9A1 LEU 333 HG -0.15 0.01 -0.35 -0.04 1.64 1.10 3if9A1 LEU 333 HD13 -0.08 0.01 -0.18 -0.04 0.93 0.64 3if9A1 LEU 333 HD23 -0.13 -0.03 -0.36 -0.04 0.89 0.32 3if9A1 LEU 334 H -0.04 0.29 -0.47 -0.55 8.37 7.60 3if9A1 LEU 334 HA -0.24 0.12 0.24 -0.75 4.35 3.72 3if9A1 LEU 334 HB2 0.02 -0.01 -0.08 -0.04 1.64 1.53 3if9A1 LEU 334 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.56 3if9A1 LEU 334 HG -0.05 0.09 -0.08 -0.04 1.64 1.55 3if9A1 LEU 334 HD13 0.15 -0.02 -0.13 -0.04 0.93 0.89 3if9A1 LEU 334 HD23 -0.32 0.01 -0.20 -0.04 0.89 0.33 3if9A1 ALA 335 H -0.03 0.37 -0.59 -0.55 8.40 7.60 3if9A1 ALA 335 HA -0.16 -0.06 0.20 -0.75 4.34 3.56 3if9A1 ALA 335 HB3 -0.00 0.06 0.00 -0.04 1.41 1.43 3if9A1 PRO 336 HA 0.11 0.08 0.42 -0.51 4.44 4.53 3if9A1 PRO 336 HB2 -0.31 0.04 -0.01 -0.04 2.28 1.97 3if9A1 PRO 336 HB3 -0.09 0.07 -0.01 -0.04 2.02 1.96 3if9A1 PRO 336 HG2 -1.11 0.14 -0.03 -0.04 2.03 0.99 3if9A1 PRO 336 HG3 -0.34 0.01 -0.02 -0.04 2.03 1.63 3if9A1 PRO 336 HD2 -0.18 0.26 -0.09 -0.04 3.68 3.63 3if9A1 PRO 336 HD3 -0.07 0.13 0.03 -0.04 3.65 3.71 3if9A1 ALA 337 H -0.33 0.20 -0.23 -0.55 8.40 7.49 3if9A1 ALA 337 HA -0.25 0.06 0.35 -0.75 4.34 3.74 3if9A1 ALA 337 HB3 -0.96 0.01 0.02 -0.04 1.41 0.44 3if9A1 THR 338 H -0.11 0.64 -0.22 -0.55 8.28 8.04 3if9A1 THR 338 HA 0.21 0.03 0.37 -0.75 4.39 4.24 3if9A1 THR 338 HB -0.03 0.06 0.05 -0.04 4.32 4.36 3if9A1 THR 338 HG23 0.16 -0.02 -0.12 -0.04 1.22 1.20 3if9A1 GLY 339 H -0.07 0.62 -0.11 -0.55 8.43 8.33 3if9A1 GLY 339 HA2 0.02 -0.03 0.23 -0.51 4.01 3.71 3if9A1 GLY 339 HA3 0.06 0.06 0.11 -0.51 4.01 3.73 3if9A1 ALA 340 H -0.34 0.59 -0.21 -0.55 8.40 7.89 3if9A1 ALA 340 HA -0.41 0.06 0.37 -0.75 4.34 3.61 3if9A1 ALA 340 HB3 -0.25 0.00 0.03 -0.04 1.41 1.16 3if9A1 LEU 341 H 0.04 0.54 -0.22 -0.55 8.37 8.18 3if9A1 LEU 341 HA 0.13 -0.01 0.32 -0.75 4.35 4.03 3if9A1 LEU 341 HB2 0.28 0.02 0.08 -0.04 1.64 1.98 3if9A1 LEU 341 HB3 0.15 0.07 0.12 -0.04 1.64 1.94 3if9A1 LEU 341 HG 0.14 0.04 -0.26 -0.04 1.64 1.52 3if9A1 LEU 341 HD13 0.23 -0.03 -0.04 -0.04 0.93 1.06 3if9A1 LEU 341 HD23 0.13 -0.02 -0.14 -0.04 0.89 0.82 3if9A1 ILE 342 H 0.05 0.62 -0.11 -0.55 8.25 8.25 3if9A1 ILE 342 HA 0.05 0.01 0.26 -0.75 4.18 3.74 3if9A1 ILE 342 HB 0.02 0.08 0.03 -0.04 1.89 1.99 3if9A1 ILE 342 HG12 0.07 0.11 -0.03 -0.04 1.49 1.59 3if9A1 ILE 342 HG13 0.05 -0.08 -0.16 -0.04 1.21 0.98 3if9A1 ILE 342 HG23 0.00 -0.01 -0.28 -0.04 0.93 0.60 3if9A1 ILE 342 HD13 0.08 0.02 -0.16 -0.04 0.88 0.78 3if9A1 SER 343 H 0.00 0.48 -0.27 -0.55 8.46 8.12 3if9A1 SER 343 HA -0.02 0.01 0.29 -0.75 4.49 4.02 3if9A1 SER 343 HB2 0.04 0.05 -0.02 -0.04 3.95 3.98 3if9A1 SER 343 HB3 -0.01 0.07 0.04 -0.04 3.93 3.98 3if9A1 ASP 344 H 0.01 0.58 -0.19 -0.55 8.40 8.25 3if9A1 ASP 344 HA 0.01 0.02 0.34 -0.75 4.63 4.25 3if9A1 ASP 344 HB2 0.06 0.07 0.04 -0.04 2.71 2.84 3if9A1 ASP 344 HB3 0.04 -0.07 -0.17 -0.04 2.70 2.47 3if9A1 LEU 345 H 0.04 0.61 -0.17 -0.55 8.37 8.29 3if9A1 LEU 345 HA 0.04 0.04 0.42 -0.75 4.35 4.09 3if9A1 LEU 345 HB2 0.04 0.15 0.08 -0.04 1.64 1.87 3if9A1 LEU 345 HB3 0.05 -0.04 -0.03 -0.04 1.64 1.58 3if9A1 LEU 345 HG 0.08 0.14 -0.03 -0.04 1.64 1.79 3if9A1 LEU 345 HD13 0.10 -0.04 -0.08 -0.04 0.93 0.87 3if9A1 LEU 345 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 3if9A1 ILE 346 H -0.04 0.39 -0.32 -0.55 8.25 7.73 3if9A1 ILE 346 HA -0.19 0.09 0.45 -0.75 4.18 3.77 3if9A1 ILE 346 HB -0.12 0.10 0.09 -0.04 1.89 1.91 3if9A1 ILE 346 HG12 -0.29 0.02 -0.06 -0.04 1.49 1.12 3if9A1 ILE 346 HG13 -0.08 0.04 -0.09 -0.04 1.21 1.04 3if9A1 ILE 346 HG23 -0.50 -0.01 -0.17 -0.04 0.93 0.20 3if9A1 ILE 346 HD13 -0.08 -0.04 -0.20 -0.04 0.88 0.51 3if9A1 MET 347 H -0.04 0.39 -0.20 -0.55 8.47 8.07 3if9A1 MET 347 HA -0.02 0.10 0.56 -0.75 4.52 4.40 3if9A1 MET 347 HB2 -0.00 -0.01 0.10 -0.04 2.15 2.19 3if9A1 MET 347 HB3 0.00 -0.05 0.12 -0.04 2.03 2.05 3if9A1 MET 347 HG2 -0.03 0.11 0.01 -0.04 2.63 2.67 3if9A1 MET 347 HG3 -0.01 -0.07 -0.03 -0.04 2.56 2.41 3if9A1 MET 347 HE3 0.01 -0.00 0.03 -0.04 2.10 2.09 3if9A1 ASN 348 H -0.00 0.25 -0.78 -0.55 8.53 7.45 3if9A1 ASN 348 HA 0.03 0.07 0.28 -0.75 4.76 4.39 3if9A1 ASN 348 HB2 0.03 0.10 -0.03 -0.04 2.88 2.94 3if9A1 ASN 348 HB3 0.03 -0.11 0.20 -0.04 2.79 2.87 3if9A1 ASN 348 HD21 0.09 -0.03 -0.04 -0.04 7.03 7.01 3if9A1 ASN 348 HD22 0.05 0.00 -0.15 -0.04 7.74 7.60 3if9A1 LYS 349 H 0.02 0.40 -0.25 -0.55 8.42 8.03 3if9A1 LYS 349 HA 0.02 0.07 0.59 -0.75 4.32 4.25 3if9A1 LYS 349 HB2 0.02 -0.01 -0.01 -0.04 1.87 1.83 3if9A1 LYS 349 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 3if9A1 LYS 349 HG2 0.02 -0.00 0.00 -0.04 1.46 1.43 3if9A1 LYS 349 HG3 0.01 0.08 -0.07 -0.04 1.46 1.44 3if9A1 LYS 349 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.60 3if9A1 LYS 349 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.61 3if9A1 LYS 349 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3if9A1 LYS 349 HE3 0.01 0.07 -0.02 -0.04 2.99 3.01 3if9A1 GLU 350 H 0.02 0.11 0.10 -0.55 8.60 8.28 3if9A1 GLU 350 HA 0.02 0.13 0.64 -0.75 4.29 4.32 3if9A1 GLU 350 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 3if9A1 GLU 350 HB3 -0.00 -0.05 -0.00 -0.04 1.99 1.90 3if9A1 GLU 350 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 3if9A1 GLU 350 HG3 0.00 0.03 -0.00 -0.04 2.34 2.33 3if9A1 VAL 351 H 0.02 0.21 0.10 -0.55 8.24 8.03 3if9A1 VAL 351 HA 0.04 0.19 0.87 -0.75 4.13 4.48 3if9A1 VAL 351 HB 0.15 -0.07 0.01 -0.04 2.12 2.18 3if9A1 VAL 351 HG13 0.08 0.06 -0.31 -0.04 0.97 0.77 3if9A1 VAL 351 HG23 0.08 0.02 -0.15 -0.04 0.95 0.86 3if9A1 ASN 352 H -0.02 0.16 0.09 -0.55 8.53 8.21 3if9A1 ASN 352 HA -0.28 0.05 0.52 -0.75 4.76 4.30 3if9A1 ASN 352 HB2 -0.82 0.12 0.13 -0.04 2.88 2.27 3if9A1 ASN 352 HB3 -0.51 0.01 0.13 -0.04 2.79 2.39 3if9A1 ASN 352 HD21 -1.24 -0.00 -0.01 -0.04 7.03 5.74 3if9A1 ASN 352 HD22 -1.57 0.11 0.01 -0.04 7.74 6.25 3if9A1 GLN 353 H -0.19 0.15 0.23 -0.55 8.47 8.12 3if9A1 GLN 353 HA -0.00 0.18 0.37 -0.75 4.36 4.16 3if9A1 GLN 353 HB2 -0.07 0.07 0.16 -0.04 2.15 2.27 3if9A1 GLN 353 HB3 -0.07 -0.01 0.02 -0.04 2.02 1.92 3if9A1 GLN 353 HG2 -0.02 0.03 0.02 -0.04 2.40 2.39 3if9A1 GLN 353 HG3 0.00 -0.03 0.07 -0.04 2.39 2.39 3if9A1 GLN 353 HE21 0.03 0.06 0.00 -0.04 6.97 7.01 3if9A1 GLN 353 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 3if9A1 ASP 354 H -0.23 0.06 -0.01 -0.55 8.40 7.67 3if9A1 ASP 354 HA -0.01 0.16 0.52 -0.75 4.63 4.54 3if9A1 ASP 354 HB2 -0.26 -0.03 0.05 -0.04 2.71 2.43 3if9A1 ASP 354 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 3if9A1 TRP 355 H -0.10 0.05 -0.35 -0.55 7.97 7.02 3if9A1 TRP 355 HA -0.16 0.05 0.40 -0.75 4.62 4.14 3if9A1 TRP 355 HB2 0.04 0.14 0.01 -0.04 3.23 3.38 3if9A1 TRP 355 HB3 -0.07 0.07 -0.06 -0.04 3.23 3.13 3if9A1 TRP 355 HD1 0.04 -0.03 -0.17 -0.04 7.22 7.03 3if9A1 TRP 355 HE1 0.15 -0.05 -0.06 -0.04 10.20 10.20 3if9A1 TRP 355 HE3 0.16 0.06 0.00 -0.04 7.59 7.76 3if9A1 TRP 355 HZ2 0.02 0.02 -0.19 -0.04 7.44 7.25 3if9A1 TRP 355 HZ3 -0.30 0.06 -0.01 -0.04 7.13 6.83 3if9A1 TRP 355 HH2 -0.70 0.05 -0.04 -0.04 7.19 6.46 3if9A1 LEU 356 H 0.18 0.36 -0.14 -0.55 8.37 8.22 3if9A1 LEU 356 HA 0.16 0.11 0.35 -0.75 4.35 4.22 3if9A1 LEU 356 HB2 0.11 0.07 0.08 -0.04 1.64 1.86 3if9A1 LEU 356 HB3 0.09 0.05 0.08 -0.04 1.64 1.82 3if9A1 LEU 356 HG 0.10 -0.01 -0.07 -0.04 1.64 1.62 3if9A1 LEU 356 HD13 0.12 0.01 0.02 -0.04 0.93 1.04 3if9A1 LEU 356 HD23 0.07 0.00 -0.02 -0.04 0.89 0.90 3if9A1 HIS 357 H 0.14 0.38 -0.34 -0.55 8.41 8.05 3if9A1 HIS 357 HA 0.01 0.06 0.35 -0.75 4.63 4.29 3if9A1 HIS 357 HB2 -0.01 -0.00 0.09 -0.04 3.26 3.30 3if9A1 HIS 357 HB3 -0.03 0.02 0.16 -0.04 3.20 3.31 3if9A1 HIS 357 HD2 -0.00 0.01 0.01 -0.04 6.97 6.94 3if9A1 HIS 357 HE1 -0.04 -0.03 -0.05 -0.04 7.75 7.59 3if9A1 ALA 358 H -0.06 0.46 -0.11 -0.55 8.40 8.14 3if9A1 ALA 358 HA -0.29 -0.00 0.33 -0.75 4.34 3.63 3if9A1 ALA 358 HB3 -0.56 -0.03 0.06 -0.04 1.41 0.83 3if9A1 PHE 359 H -0.13 0.41 -0.42 -0.55 8.34 7.65 3if9A1 PHE 359 HA -0.08 0.29 0.77 -0.75 4.62 4.85 3if9A1 PHE 359 HB2 -0.05 0.19 0.02 -0.04 3.15 3.28 3if9A1 PHE 359 HB3 -0.04 -0.25 0.03 -0.04 3.06 2.76 3if9A1 PHE 359 HD2 -0.21 0.20 -0.12 -0.04 7.28 7.11 3if9A1 PHE 359 HE2 -0.46 -0.07 -0.07 -0.04 7.38 6.74 3if9A1 PHE 359 HZ 0.08 -0.06 -0.06 -0.04 7.32 7.24 3if9A1 ARG 360 H -0.04 0.33 -0.33 -0.55 8.46 7.87 3if9A1 ARG 360 HA 0.13 0.03 0.45 -0.75 4.34 4.20 3if9A1 ARG 360 HB2 0.05 -0.12 0.06 -0.04 1.90 1.85 3if9A1 ARG 360 HB3 -0.00 0.19 0.15 -0.04 1.80 2.09 3if9A1 ARG 360 HG2 -0.09 0.02 -0.19 -0.04 1.67 1.37 3if9A1 ARG 360 HG3 -0.01 -0.14 -0.42 -0.04 1.67 1.06 3if9A1 ARG 360 HD2 -0.00 -0.08 0.00 -0.04 3.22 3.10 3if9A1 ARG 360 HD3 -0.26 0.07 0.11 -0.04 3.22 3.10 3if9A1 ILE 361 H 0.11 0.17 0.07 -0.55 8.25 8.04 3if9A1 ILE 361 HA 0.09 0.08 0.29 -0.75 4.18 3.88 3if9A1 ILE 361 HB 0.04 0.10 0.14 -0.04 1.89 2.12 3if9A1 ILE 361 HG12 -0.03 0.01 -0.13 -0.04 1.49 1.30 3if9A1 ILE 361 HG13 0.04 -0.07 -0.08 -0.04 1.21 1.07 3if9A1 ILE 361 HG23 -0.18 -0.02 -0.11 -0.04 0.93 0.58 3if9A1 ILE 361 HD13 0.27 0.05 -0.27 -0.04 0.88 0.89 3if9A1 ASP 362 H 0.01 0.09 -0.11 -0.55 8.40 7.85 3if9A1 ASP 362 HA -0.05 0.09 0.52 -0.75 4.63 4.43 3if9A1 ASP 362 HB2 -0.00 -0.01 0.09 -0.04 2.71 2.75 3if9A1 ASP 362 HB3 0.01 0.01 0.18 -0.04 2.70 2.86 3if9A1 ARG 363 H -0.02 0.33 0.04 -0.55 8.46 8.26 3if9A1 ARG 363 HA -0.04 0.12 0.89 -0.75 4.34 4.56 3if9A1 ARG 363 HB2 0.01 -0.05 0.15 -0.04 1.90 1.97 3if9A1 ARG 363 HB3 -0.05 -0.01 0.02 -0.04 1.80 1.71 3if9A1 ARG 363 HG2 -0.06 -0.02 -0.34 -0.04 1.67 1.21 3if9A1 ARG 363 HG3 0.09 0.21 -0.22 -0.04 1.67 1.71 3if9A1 ARG 363 HD2 -0.13 -0.11 -0.01 -0.04 3.22 2.92 3if9A1 ARG 363 HD3 -0.12 0.14 -0.08 -0.04 3.22 3.12 3if9A1 LYS 364 H -0.02 0.16 -0.09 -0.55 8.42 7.91 3if9A1 LYS 364 HA -0.03 0.14 0.24 -0.75 4.32 3.92 3if9A1 LYS 364 HB2 -0.01 0.02 0.05 -0.04 1.87 1.88 3if9A1 LYS 364 HB3 -0.02 0.02 0.02 -0.04 1.79 1.78 3if9A1 LYS 364 HG2 -0.02 -0.01 -0.17 -0.04 1.46 1.22 3if9A1 LYS 364 HG3 -0.01 0.07 -0.09 -0.04 1.46 1.39 3if9A1 LYS 364 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 3if9A1 LYS 364 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 3if9A1 LYS 364 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 3if9A1 LYS 364 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94