============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. HIS 43 0.900 9.583 44.524 33.395 -99.200 -91.000 TRP 47 1.040 8.752 38.378 36.668 -99.200 -91.000 TRP6 47 1.020 7.860 40.365 37.570 -99.200 -91.000 PHE 48 1.000 10.967 40.436 31.028 -99.200 -91.000 PHE 57 1.000 24.820 45.948 33.038 -99.200 -91.000 TRP 64 1.040 21.346 52.134 24.054 -99.200 -91.000 TRP6 64 1.020 19.142 52.003 24.883 -99.200 -91.000 TYR 74 0.840 9.360 43.831 40.418 -99.200 -91.000 TYR 80 0.840 17.031 38.838 48.850 -99.200 -91.000 TYR 91 0.840 26.746 40.321 45.774 -99.200 -91.000 PHE 98 1.000 31.998 48.452 41.461 -99.200 -91.000 HIS 100 0.900 31.668 46.822 30.660 -99.200 -91.000 TYR 103 0.840 28.564 57.930 39.328 -99.200 -91.000 TRP 108 1.040 14.040 46.202 49.785 -99.200 -91.000 TRP6 108 1.020 14.882 44.047 50.178 -99.200 -91.000 HIS 109 0.900 11.094 47.832 41.286 -99.200 -91.000 HIS 111 0.900 5.249 46.830 41.822 -99.200 -91.000 TYR 121 0.840 8.509 44.925 50.352 -99.200 -91.000 TYR 125 0.840 20.183 46.922 59.506 -99.200 -91.000 PHE 127 1.000 19.802 43.626 48.517 -99.200 -91.000 PHE 128 1.000 19.334 48.446 50.400 -99.200 -91.000 HIS 134 0.900 31.563 41.995 47.277 -99.200 -91.000 TYR 135 0.840 30.340 45.275 45.473 -99.200 -91.000 HIS 138 0.900 35.727 47.091 43.759 -99.200 -91.000 HIS 142 0.900 34.506 56.153 43.550 -99.200 -91.000 TYR 143 0.840 32.755 53.472 39.252 -99.200 -91.000 TRP 146 1.040 24.186 52.173 49.453 -99.200 -91.000 TRP6 146 1.020 24.779 49.977 48.872 -99.200 -91.000 TRP 169 1.040 8.235 61.818 54.989 -99.200 -91.000 TRP6 169 1.020 9.874 60.657 53.715 -99.200 -91.000 TYR 175 0.840 12.485 50.363 54.400 -99.200 -91.000 TRP 198 1.040 2.003 53.363 43.032 -99.200 -91.000 TRP6 198 1.020 -0.155 54.231 43.348 -99.200 -91.000 TYR 217 0.840 14.437 62.875 50.915 -99.200 -91.000 HIS 220 0.900 9.802 55.720 41.077 -99.200 -91.000 PHE 221 1.000 9.035 61.786 34.758 -99.200 -91.000 TYR 222 0.840 5.689 54.814 34.542 -99.200 -91.000 HIS 226 0.900 2.035 59.984 37.015 -99.200 -91.000 HIS 230 0.900 2.741 77.756 33.818 -99.200 -91.000 TYR 233 0.840 1.690 71.878 44.732 -99.200 -91.000 TYR 251 0.840 6.307 71.926 49.342 -99.200 -91.000 PHE 260 1.000 19.116 59.538 40.647 -99.200 -91.000 TRP 264 1.040 12.269 58.756 32.746 -99.200 -91.000 TRP6 264 1.020 11.446 59.090 30.565 -99.200 -91.000 TYR 276 0.840 0.411 58.797 26.490 -99.200 -91.000 PHE 277 1.000 8.075 58.572 21.782 -99.200 -91.000 TRP 283 1.040 6.740 64.888 33.035 -99.200 -91.000 TRP6 283 1.020 7.326 65.130 35.311 -99.200 -91.000 PHE 286 1.000 10.622 70.035 36.501 -99.200 -91.000 HIS 290 0.900 14.224 72.824 36.938 -99.200 -91.000 TRP 294 1.040 16.889 61.949 32.751 -99.200 -91.000 TRP6 294 1.020 16.965 60.488 30.894 -99.200 -91.000 TRP 297 1.040 9.420 49.858 34.161 -99.200 -91.000 TRP6 297 1.020 10.442 48.595 35.887 -99.200 -91.000 PHE 309 1.000 16.587 46.428 24.790 -99.200 -91.000 PHE 312 1.000 6.099 35.872 18.693 -99.200 -91.000 TRP 330 1.040 20.237 45.407 22.125 -99.200 -91.000 TRP6 330 1.020 21.025 46.504 24.053 -99.200 -91.000 TYR 341 0.840 11.618 60.505 23.638 -99.200 -91.000 TYR 351 0.840 12.207 60.456 18.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g0cA1 PRO 223 HA 0.01 -0.14 0.13 -0.51 4.44 3.92 1g0cA1 PRO 223 HB2 0.01 0.31 0.05 -0.04 2.28 2.60 1g0cA1 PRO 223 HB3 0.01 -0.20 0.12 -0.04 2.02 1.90 1g0cA1 PRO 223 HG2 0.01 -0.04 -0.23 -0.04 2.03 1.73 1g0cA1 PRO 223 HG3 0.01 -0.14 0.00 -0.04 2.03 1.86 1g0cA1 PRO 223 HD2 0.01 0.40 0.06 -0.04 3.68 4.11 1g0cA1 PRO 223 HD3 0.01 -0.03 0.03 -0.04 3.65 3.62 1g0cA1 ALA 224 H 0.01 0.08 0.12 -0.55 8.40 8.06 1g0cA1 ALA 224 HA 0.00 0.05 0.57 -0.75 4.34 4.21 1g0cA1 ALA 224 HB3 0.00 -0.01 0.10 -0.04 1.41 1.47 1g0cA1 GLY 225 H 0.00 0.07 0.22 -0.55 8.43 8.17 1g0cA1 GLY 225 HA2 -0.00 -0.04 0.34 -0.51 4.01 3.80 1g0cA1 GLY 225 HA3 0.00 0.16 0.45 -0.51 4.01 4.12 1g0cA1 MET 226 H 0.00 0.10 -0.06 -0.55 8.47 7.96 1g0cA1 MET 226 HA -0.00 0.22 0.74 -0.75 4.52 4.73 1g0cA1 MET 226 HB2 0.00 0.10 0.04 -0.04 2.15 2.25 1g0cA1 MET 226 HB3 -0.00 0.05 0.13 -0.04 2.03 2.17 1g0cA1 MET 226 HG2 0.01 -0.04 -0.53 -0.04 2.63 2.03 1g0cA1 MET 226 HG3 0.01 0.21 -0.06 -0.04 2.56 2.68 1g0cA1 MET 226 HE3 -0.00 0.06 -0.07 -0.04 2.10 2.05 1g0cA1 GLN 227 H -0.00 -0.03 -0.12 -0.55 8.47 7.77 1g0cA1 GLN 227 HA -0.00 0.10 0.22 -0.75 4.36 3.92 1g0cA1 GLN 227 HB2 -0.00 -0.05 0.10 -0.04 2.15 2.16 1g0cA1 GLN 227 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.99 1g0cA1 GLN 227 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.37 1g0cA1 GLN 227 HG3 -0.00 -0.05 -0.02 -0.04 2.39 2.28 1g0cA1 GLN 227 HE21 -0.01 0.04 -0.09 -0.04 6.97 6.87 1g0cA1 GLN 227 HE22 -0.01 -0.08 -0.06 -0.04 7.69 7.50 1g0cA1 ALA 228 H -0.01 0.08 -0.36 -0.55 8.40 7.56 1g0cA1 ALA 228 HA -0.01 0.21 0.66 -0.75 4.34 4.45 1g0cA1 ALA 228 HB3 -0.03 -0.02 -0.09 -0.04 1.41 1.24 1g0cA1 VAL 229 H -0.02 0.45 -0.20 -0.55 8.24 7.92 1g0cA1 VAL 229 HA -0.05 0.36 0.68 -0.75 4.13 4.37 1g0cA1 VAL 229 HB -0.03 0.10 0.27 -0.04 2.12 2.42 1g0cA1 VAL 229 HG13 -0.08 0.02 0.08 -0.04 0.97 0.95 1g0cA1 VAL 229 HG23 -0.06 -0.04 -0.03 -0.04 0.95 0.78 1g0cA1 LYS 230 H 0.00 0.41 0.10 -0.55 8.42 8.37 1g0cA1 LYS 230 HA 0.01 0.08 0.53 -0.75 4.32 4.17 1g0cA1 LYS 230 HB2 0.04 -0.03 0.04 -0.04 1.87 1.89 1g0cA1 LYS 230 HB3 0.02 -0.11 0.05 -0.04 1.79 1.71 1g0cA1 LYS 230 HG2 0.00 0.02 -0.08 -0.04 1.46 1.36 1g0cA1 LYS 230 HG3 0.00 0.10 -0.10 -0.04 1.46 1.42 1g0cA1 LYS 230 HD2 0.02 -0.07 -0.05 -0.04 1.69 1.55 1g0cA1 LYS 230 HD3 0.01 -0.08 -0.05 -0.04 1.68 1.52 1g0cA1 LYS 230 HE2 0.00 0.16 0.06 -0.04 2.99 3.17 1g0cA1 LYS 230 HE3 0.01 -0.11 -0.05 -0.04 2.99 2.79 1g0cA1 SER 231 H -0.00 0.05 0.22 -0.55 8.46 8.18 1g0cA1 SER 231 HA -0.05 0.29 0.66 -0.75 4.49 4.64 1g0cA1 SER 231 HB2 -0.04 -0.22 0.14 -0.04 3.95 3.80 1g0cA1 SER 231 HB3 -0.09 0.08 0.17 -0.04 3.93 4.05 1g0cA1 PRO 232 HA -0.37 0.07 0.46 -0.51 4.44 4.09 1g0cA1 PRO 232 HB2 -1.88 0.00 -0.12 -0.04 2.28 0.24 1g0cA1 PRO 232 HB3 -2.33 0.09 0.02 -0.04 2.02 -0.23 1g0cA1 PRO 232 HG2 -0.86 -0.04 -0.20 -0.04 2.03 0.89 1g0cA1 PRO 232 HG3 -1.19 0.03 -0.50 -0.04 2.03 0.33 1g0cA1 PRO 232 HD2 -0.30 0.41 0.22 -0.04 3.68 3.96 1g0cA1 PRO 232 HD3 -0.59 0.24 0.20 -0.04 3.65 3.47 1g0cA1 SER 233 H -0.17 0.17 -0.24 -0.55 8.46 7.67 1g0cA1 SER 233 HA 0.07 0.07 0.32 -0.75 4.49 4.19 1g0cA1 SER 233 HB2 0.03 -0.01 0.01 -0.04 3.95 3.95 1g0cA1 SER 233 HB3 0.05 0.03 0.06 -0.04 3.93 4.03 1g0cA1 GLU 234 H -0.03 0.19 -0.35 -0.55 8.60 7.86 1g0cA1 GLU 234 HA 0.01 0.09 0.61 -0.75 4.29 4.25 1g0cA1 GLU 234 HB2 0.00 -0.06 0.04 -0.04 2.09 2.04 1g0cA1 GLU 234 HB3 0.00 0.06 0.13 -0.04 1.99 2.15 1g0cA1 GLU 234 HG2 0.01 0.04 -0.31 -0.04 2.34 2.04 1g0cA1 GLU 234 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1g0cA1 ALA 235 H 0.02 0.62 0.05 -0.55 8.40 8.54 1g0cA1 ALA 235 HA 0.04 -0.03 0.40 -0.75 4.34 3.99 1g0cA1 ALA 235 HB3 0.14 -0.01 -0.04 -0.04 1.41 1.46 1g0cA1 GLY 236 H 0.07 0.49 -0.13 -0.55 8.43 8.31 1g0cA1 GLY 236 HA2 0.02 0.06 0.24 -0.51 4.01 3.81 1g0cA1 GLY 236 HA3 -0.02 0.01 0.52 -0.51 4.01 4.00 1g0cA1 ALA 237 H -0.12 0.05 0.16 -0.55 8.40 7.94 1g0cA1 ALA 237 HA 0.16 0.07 0.51 -0.75 4.34 4.33 1g0cA1 ALA 237 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1g0cA1 LEU 238 H 0.10 0.09 0.21 -0.55 8.37 8.22 1g0cA1 LEU 238 HA 0.00 0.27 0.58 -0.75 4.35 4.44 1g0cA1 LEU 238 HB2 -0.03 -0.09 0.12 -0.04 1.64 1.60 1g0cA1 LEU 238 HB3 -0.06 -0.01 0.09 -0.04 1.64 1.62 1g0cA1 LEU 238 HG -0.16 0.09 0.05 -0.04 1.64 1.57 1g0cA1 LEU 238 HD13 -0.45 -0.03 -0.05 -0.04 0.93 0.36 1g0cA1 LEU 238 HD23 -0.24 -0.00 -0.13 -0.04 0.89 0.47 1g0cA1 GLN 239 H -0.00 0.58 0.37 -0.55 8.47 8.88 1g0cA1 GLN 239 HA 0.02 0.07 0.52 -0.75 4.36 4.21 1g0cA1 GLN 239 HB2 0.02 -0.08 0.08 -0.04 2.15 2.13 1g0cA1 GLN 239 HB3 0.02 0.10 -0.31 -0.04 2.02 1.79 1g0cA1 GLN 239 HG2 0.01 0.11 -0.32 -0.04 2.40 2.15 1g0cA1 GLN 239 HG3 0.01 -0.04 -0.47 -0.04 2.39 1.85 1g0cA1 GLN 239 HE21 0.01 0.02 -0.11 -0.04 6.97 6.84 1g0cA1 GLN 239 HE22 0.01 0.40 -0.20 -0.04 7.69 7.86 1g0cA1 LEU 240 H 0.02 0.15 0.17 -0.55 8.37 8.17 1g0cA1 LEU 240 HA 0.02 0.36 0.90 -0.75 4.35 4.88 1g0cA1 LEU 240 HB2 0.03 -0.08 0.11 -0.04 1.64 1.66 1g0cA1 LEU 240 HB3 0.03 0.03 -0.07 -0.04 1.64 1.59 1g0cA1 LEU 240 HG 0.03 -0.08 -0.19 -0.04 1.64 1.35 1g0cA1 LEU 240 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.84 1g0cA1 LEU 240 HD23 0.04 0.04 -0.27 -0.04 0.89 0.65 1g0cA1 VAL 241 H 0.01 0.62 0.30 -0.55 8.24 8.62 1g0cA1 VAL 241 HA 0.01 0.11 0.87 -0.75 4.13 4.37 1g0cA1 VAL 241 HB 0.01 0.00 0.06 -0.04 2.12 2.15 1g0cA1 VAL 241 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.73 1g0cA1 VAL 241 HG23 0.00 0.07 -0.16 -0.04 0.95 0.82 1g0cA1 GLU 242 H 0.01 0.10 0.14 -0.55 8.60 8.30 1g0cA1 GLU 242 HA 0.01 0.30 0.74 -0.75 4.29 4.59 1g0cA1 GLU 242 HB2 0.01 -0.05 0.12 -0.04 2.09 2.12 1g0cA1 GLU 242 HB3 0.01 -0.07 -0.07 -0.04 1.99 1.81 1g0cA1 GLU 242 HG2 0.01 0.08 -0.15 -0.04 2.34 2.24 1g0cA1 GLU 242 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.24 1g0cA1 LEU 243 H 0.01 0.93 0.33 -0.55 8.37 9.09 1g0cA1 LEU 243 HA 0.00 0.06 0.75 -0.75 4.35 4.40 1g0cA1 LEU 243 HB2 -0.00 0.06 -0.18 -0.04 1.64 1.48 1g0cA1 LEU 243 HB3 -0.00 0.06 0.06 -0.04 1.64 1.71 1g0cA1 LEU 243 HG -0.01 -0.10 0.07 -0.04 1.64 1.56 1g0cA1 LEU 243 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1g0cA1 LEU 243 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1g0cA1 ASN 244 H -0.00 0.14 0.10 -0.55 8.53 8.23 1g0cA1 ASN 244 HA 0.00 -0.01 0.32 -0.75 4.76 4.32 1g0cA1 ASN 244 HB2 0.01 0.21 -0.14 -0.04 2.88 2.91 1g0cA1 ASN 244 HB3 0.00 -0.01 0.15 -0.04 2.79 2.90 1g0cA1 ASN 244 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.94 1g0cA1 ASN 244 HD22 -0.01 0.08 -0.08 -0.04 7.74 7.69 1g0cA1 GLY 245 H 0.00 -0.01 -0.31 -0.55 8.43 7.57 1g0cA1 GLY 245 HA2 0.00 -0.05 0.21 -0.51 4.01 3.67 1g0cA1 GLY 245 HA3 -0.00 0.05 0.46 -0.51 4.01 4.01 1g0cA1 GLN 246 H 0.01 0.43 -0.16 -0.55 8.47 8.20 1g0cA1 GLN 246 HA 0.01 0.20 0.80 -0.75 4.36 4.61 1g0cA1 GLN 246 HB2 0.02 0.04 -0.01 -0.04 2.15 2.16 1g0cA1 GLN 246 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1g0cA1 GLN 246 HG2 0.00 0.22 -0.10 -0.04 2.40 2.48 1g0cA1 GLN 246 HG3 0.01 0.05 -0.43 -0.04 2.39 1.98 1g0cA1 GLN 246 HE21 0.02 -0.10 -0.07 -0.04 6.97 6.77 1g0cA1 GLN 246 HE22 0.00 0.04 -0.10 -0.04 7.69 7.59 1g0cA1 LEU 247 H 0.03 0.21 0.03 -0.55 8.37 8.09 1g0cA1 LEU 247 HA 0.02 0.19 0.70 -0.75 4.35 4.51 1g0cA1 LEU 247 HB2 0.05 -0.00 -0.20 -0.04 1.64 1.45 1g0cA1 LEU 247 HB3 0.05 -0.04 -0.17 -0.04 1.64 1.43 1g0cA1 LEU 247 HG 0.03 -0.02 -0.17 -0.04 1.64 1.45 1g0cA1 LEU 247 HD13 0.06 0.03 -0.04 -0.04 0.93 0.94 1g0cA1 LEU 247 HD23 0.03 -0.00 -0.32 -0.04 0.89 0.56 1g0cA1 THR 248 H 0.02 0.64 0.38 -0.55 8.28 8.76 1g0cA1 THR 248 HA 0.02 0.11 0.91 -0.75 4.39 4.67 1g0cA1 THR 248 HB 0.01 -0.02 -0.21 -0.04 4.32 4.05 1g0cA1 THR 248 HG23 -0.00 0.03 -0.11 -0.04 1.22 1.09 1g0cA1 LEU 249 H 0.00 0.19 0.25 -0.55 8.37 8.27 1g0cA1 LEU 249 HA 0.01 0.15 0.75 -0.75 4.35 4.51 1g0cA1 LEU 249 HB2 0.00 -0.08 0.19 -0.04 1.64 1.71 1g0cA1 LEU 249 HB3 -0.05 0.20 0.25 -0.04 1.64 2.00 1g0cA1 LEU 249 HG -0.06 0.04 -0.14 -0.04 1.64 1.45 1g0cA1 LEU 249 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1g0cA1 LEU 249 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 1g0cA1 ALA 250 H -0.01 0.58 0.44 -0.55 8.40 8.86 1g0cA1 ALA 250 HA -0.01 0.06 0.79 -0.75 4.34 4.42 1g0cA1 ALA 250 HB3 -0.00 -0.03 -0.34 -0.04 1.41 1.00 1g0cA1 GLY 251 H -0.00 0.48 0.07 -0.55 8.43 8.43 1g0cA1 GLY 251 HA2 0.02 0.20 0.66 -0.51 4.01 4.39 1g0cA1 GLY 251 HA3 0.02 0.02 0.31 -0.51 4.01 3.85 1g0cA1 GLU 252 H 0.02 0.65 0.16 -0.55 8.60 8.88 1g0cA1 GLU 252 HA 0.00 0.11 0.22 -0.75 4.29 3.86 1g0cA1 GLU 252 HB2 0.00 0.33 0.35 -0.04 2.09 2.73 1g0cA1 GLU 252 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.95 1g0cA1 GLU 252 HG2 -0.02 -0.03 0.09 -0.04 2.34 2.34 1g0cA1 GLU 252 HG3 -0.03 0.02 0.18 -0.04 2.34 2.47 1g0cA1 ASP 253 H 0.01 0.11 -0.27 -0.55 8.40 7.70 1g0cA1 ASP 253 HA 0.00 0.14 0.60 -0.75 4.63 4.62 1g0cA1 ASP 253 HB2 0.00 -0.02 0.14 -0.04 2.71 2.79 1g0cA1 ASP 253 HB3 0.00 0.01 0.05 -0.04 2.70 2.73 1g0cA1 GLY 254 H 0.00 0.72 -0.39 -0.55 8.43 8.21 1g0cA1 GLY 254 HA2 0.00 0.04 0.18 -0.51 4.01 3.72 1g0cA1 GLY 254 HA3 0.00 0.05 0.30 -0.51 4.01 3.85 1g0cA1 THR 255 H 0.00 -0.01 -0.37 -0.55 8.28 7.35 1g0cA1 THR 255 HA -0.00 0.15 0.68 -0.75 4.39 4.46 1g0cA1 THR 255 HB -0.00 0.09 0.03 -0.04 4.32 4.40 1g0cA1 THR 255 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.13 1g0cA1 PRO 256 HA -0.02 0.30 0.63 -0.51 4.44 4.84 1g0cA1 PRO 256 HB2 -0.02 -0.08 0.06 -0.04 2.28 2.19 1g0cA1 PRO 256 HB3 -0.02 0.12 0.08 -0.04 2.02 2.15 1g0cA1 PRO 256 HG2 -0.02 -0.03 0.06 -0.04 2.03 2.00 1g0cA1 PRO 256 HG3 -0.01 0.09 0.02 -0.04 2.03 2.09 1g0cA1 PRO 256 HD2 -0.01 0.02 0.20 -0.04 3.68 3.85 1g0cA1 PRO 256 HD3 -0.01 0.19 0.26 -0.04 3.65 4.04 1g0cA1 VAL 257 H -0.03 0.64 0.22 -0.55 8.24 8.51 1g0cA1 VAL 257 HA -0.03 0.30 0.85 -0.75 4.13 4.50 1g0cA1 VAL 257 HB -0.05 -0.07 -0.22 -0.04 2.12 1.74 1g0cA1 VAL 257 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 1g0cA1 VAL 257 HG23 0.00 0.01 -0.12 -0.04 0.95 0.81 1g0cA1 GLN 258 H -0.06 0.63 0.09 -0.55 8.47 8.58 1g0cA1 GLN 258 HA -0.13 0.13 0.79 -0.75 4.36 4.39 1g0cA1 GLN 258 HB2 -0.07 -0.01 -0.21 -0.04 2.15 1.83 1g0cA1 GLN 258 HB3 -0.09 -0.01 -0.16 -0.04 2.02 1.72 1g0cA1 GLN 258 HG2 -0.22 0.02 -0.19 -0.04 2.40 1.97 1g0cA1 GLN 258 HG3 -0.10 -0.04 -0.45 -0.04 2.39 1.76 1g0cA1 GLN 258 HE21 0.34 -0.11 -0.13 -0.04 6.97 7.02 1g0cA1 GLN 258 HE22 0.19 0.47 -0.06 -0.04 7.69 8.25 1g0cA1 LEU 259 H -0.25 0.09 0.08 -0.55 8.37 7.75 1g0cA1 LEU 259 HA -0.12 0.25 0.86 -0.75 4.35 4.59 1g0cA1 LEU 259 HB2 -0.06 -0.11 -0.09 -0.04 1.64 1.35 1g0cA1 LEU 259 HB3 0.01 0.04 -0.13 -0.04 1.64 1.51 1g0cA1 LEU 259 HG -0.13 -0.05 -0.17 -0.04 1.64 1.26 1g0cA1 LEU 259 HD13 -0.05 -0.00 -0.14 -0.04 0.93 0.69 1g0cA1 LEU 259 HD23 -0.13 0.06 -0.27 -0.04 0.89 0.50 1g0cA1 ARG 260 H -0.22 0.29 0.20 -0.55 8.46 8.17 1g0cA1 ARG 260 HA -0.97 0.23 0.90 -0.75 4.34 3.74 1g0cA1 ARG 260 HB2 -0.43 0.10 0.12 -0.04 1.90 1.66 1g0cA1 ARG 260 HB3 -1.26 -0.03 0.06 -0.04 1.80 0.53 1g0cA1 ARG 260 HG2 -1.42 -0.02 -0.12 -0.04 1.67 0.07 1g0cA1 ARG 260 HG3 -0.47 -0.08 -0.40 -0.04 1.67 0.68 1g0cA1 ARG 260 HD2 -0.19 0.23 0.05 -0.04 3.22 3.27 1g0cA1 ARG 260 HD3 -0.22 0.02 0.02 -0.04 3.22 3.00 1g0cA1 GLY 261 H -0.18 0.43 0.29 -0.55 8.43 8.42 1g0cA1 GLY 261 HA2 0.01 0.09 0.45 -0.51 4.01 4.05 1g0cA1 GLY 261 HA3 -0.01 0.29 0.46 -0.51 4.01 4.24 1g0cA1 MET 262 H -0.02 0.30 0.26 -0.55 8.47 8.46 1g0cA1 MET 262 HA 0.07 0.14 1.10 -0.75 4.52 5.08 1g0cA1 MET 262 HB2 -0.16 -0.00 0.06 -0.04 2.15 2.01 1g0cA1 MET 262 HB3 -0.12 0.02 0.02 -0.04 2.03 1.90 1g0cA1 MET 262 HG2 0.08 0.04 -0.15 -0.04 2.63 2.55 1g0cA1 MET 262 HG3 -0.30 -0.01 -0.06 -0.04 2.56 2.15 1g0cA1 MET 262 HE3 -0.15 0.00 -0.18 -0.04 2.10 1.73 1g0cA1 SER 263 H -0.02 0.70 0.34 -0.55 8.46 8.93 1g0cA1 SER 263 HA 0.05 0.14 0.97 -0.75 4.49 4.90 1g0cA1 SER 263 HB2 0.20 0.05 -0.08 -0.04 3.95 4.08 1g0cA1 SER 263 HB3 0.12 -0.09 0.06 -0.04 3.93 3.98 1g0cA1 THR 264 H 0.01 0.51 0.34 -0.55 8.28 8.60 1g0cA1 THR 264 HA -0.08 0.03 0.64 -0.75 4.39 4.22 1g0cA1 THR 264 HB 0.06 -0.01 0.12 -0.04 4.32 4.44 1g0cA1 THR 264 HG23 0.08 0.07 0.08 -0.04 1.22 1.42 1g0cA1 HIS 265 H -0.05 0.18 0.04 -0.55 8.41 8.03 1g0cA1 HIS 265 HA -1.05 0.15 0.60 -0.75 4.63 3.57 1g0cA1 HIS 265 HB2 -0.39 0.01 -0.09 -0.04 3.26 2.75 1g0cA1 HIS 265 HB3 0.18 0.02 0.01 -0.04 3.20 3.38 1g0cA1 HIS 265 HD2 0.87 -0.12 0.08 -0.04 6.97 7.76 1g0cA1 HIS 265 HE1 0.18 0.02 -0.08 -0.04 7.75 7.83 1g0cA1 GLY 266 H 0.71 0.10 0.07 -0.55 8.43 8.77 1g0cA1 GLY 266 HA2 0.25 0.28 0.51 -0.51 4.01 4.54 1g0cA1 GLY 266 HA3 -0.18 -0.00 0.36 -0.51 4.01 3.67 1g0cA1 LEU 267 H 0.02 0.50 0.35 -0.55 8.37 8.70 1g0cA1 LEU 267 HA 0.05 0.04 0.23 -0.75 4.35 3.93 1g0cA1 LEU 267 HB2 -0.02 -0.03 0.13 -0.04 1.64 1.68 1g0cA1 LEU 267 HB3 0.01 0.02 0.12 -0.04 1.64 1.76 1g0cA1 LEU 267 HG 0.05 0.19 -0.10 -0.04 1.64 1.74 1g0cA1 LEU 267 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 1g0cA1 LEU 267 HD23 0.08 0.00 -0.03 -0.04 0.89 0.90 1g0cA1 GLN 268 H -0.33 0.03 -0.40 -0.55 8.47 7.23 1g0cA1 GLN 268 HA -0.15 0.16 0.60 -0.75 4.36 4.22 1g0cA1 GLN 268 HB2 -0.29 0.13 0.13 -0.04 2.15 2.08 1g0cA1 GLN 268 HB3 -0.33 -0.09 0.06 -0.04 2.02 1.62 1g0cA1 GLN 268 HG2 -1.53 -0.00 -0.33 -0.04 2.40 0.50 1g0cA1 GLN 268 HG3 -0.74 0.18 -0.32 -0.04 2.39 1.47 1g0cA1 GLN 268 HE21 -2.28 -0.15 -0.04 -0.04 6.97 4.47 1g0cA1 GLN 268 HE22 -1.82 0.57 0.01 -0.04 7.69 6.41 1g0cA1 TRP 269 H -0.06 0.31 -0.24 -0.55 7.97 7.43 1g0cA1 TRP 269 HA -0.34 0.24 0.90 -0.75 4.62 4.66 1g0cA1 TRP 269 HB2 -0.10 -0.02 0.06 -0.04 3.23 3.13 1g0cA1 TRP 269 HB3 -0.70 -0.01 0.01 -0.04 3.23 2.49 1g0cA1 TRP 269 HD1 -0.18 0.10 -0.07 -0.04 7.22 7.03 1g0cA1 TRP 269 HE1 -0.11 0.02 -0.07 -0.04 10.20 10.01 1g0cA1 TRP 269 HE3 0.26 -0.13 0.05 -0.04 7.59 7.73 1g0cA1 TRP 269 HZ2 -0.12 -0.01 0.00 -0.04 7.44 7.27 1g0cA1 TRP 269 HZ3 -0.39 -0.01 -0.01 -0.04 7.13 6.68 1g0cA1 TRP 269 HH2 -0.27 -0.03 -0.01 -0.04 7.19 6.84 1g0cA1 PHE 270 H 0.14 0.44 0.06 -0.55 8.34 8.42 1g0cA1 PHE 270 HA 0.04 0.17 0.79 -0.75 4.62 4.87 1g0cA1 PHE 270 HB2 0.06 -0.03 0.03 -0.04 3.15 3.17 1g0cA1 PHE 270 HB3 -0.00 0.06 0.25 -0.04 3.06 3.32 1g0cA1 PHE 270 HD2 -0.02 -0.03 0.00 -0.04 7.28 7.19 1g0cA1 PHE 270 HE2 -0.25 0.02 -0.03 -0.04 7.38 7.08 1g0cA1 PHE 270 HZ -0.19 0.01 -0.00 -0.04 7.32 7.09 1g0cA1 GLY 271 H 0.03 0.26 -0.13 -0.55 8.43 8.05 1g0cA1 GLY 271 HA2 0.08 0.04 0.37 -0.51 4.01 3.99 1g0cA1 GLY 271 HA3 0.03 0.21 0.38 -0.51 4.01 4.13 1g0cA1 GLU 272 H 0.07 0.07 -0.41 -0.55 8.60 7.78 1g0cA1 GLU 272 HA 0.03 0.15 0.28 -0.75 4.29 4.00 1g0cA1 GLU 272 HB2 0.04 -0.00 -0.00 -0.04 2.09 2.08 1g0cA1 GLU 272 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 1g0cA1 GLU 272 HG2 0.09 0.05 -0.17 -0.04 2.34 2.27 1g0cA1 GLU 272 HG3 0.06 -0.02 -0.06 -0.04 2.34 2.28 1g0cA1 ILE 273 H 0.11 0.26 -0.44 -0.55 8.25 7.64 1g0cA1 ILE 273 HA 0.13 0.18 0.48 -0.75 4.18 4.21 1g0cA1 ILE 273 HB 0.10 0.03 0.14 -0.04 1.89 2.12 1g0cA1 ILE 273 HG12 0.07 -0.04 0.04 -0.04 1.49 1.52 1g0cA1 ILE 273 HG13 0.20 -0.02 0.03 -0.04 1.21 1.38 1g0cA1 ILE 273 HG23 0.15 -0.01 -0.04 -0.04 0.93 0.99 1g0cA1 ILE 273 HD13 0.12 0.06 0.08 -0.04 0.88 1.09 1g0cA1 VAL 274 H 0.09 0.54 -0.28 -0.55 8.24 8.05 1g0cA1 VAL 274 HA 0.09 0.08 0.55 -0.75 4.13 4.10 1g0cA1 VAL 274 HB -0.01 0.06 0.24 -0.04 2.12 2.36 1g0cA1 VAL 274 HG13 -0.29 -0.00 -0.09 -0.04 0.97 0.55 1g0cA1 VAL 274 HG23 0.13 -0.01 0.03 -0.04 0.95 1.05 1g0cA1 ASN 275 H 0.06 0.51 0.21 -0.55 8.53 8.77 1g0cA1 ASN 275 HA -0.08 0.11 0.42 -0.75 4.76 4.45 1g0cA1 ASN 275 HB2 -0.02 -0.12 0.13 -0.04 2.88 2.83 1g0cA1 ASN 275 HB3 0.00 0.24 -0.17 -0.04 2.79 2.82 1g0cA1 ASN 275 HD21 0.08 0.35 0.12 -0.04 7.03 7.53 1g0cA1 ASN 275 HD22 0.07 0.43 -0.13 -0.04 7.74 8.07 1g0cA1 GLU 276 H -0.04 0.18 0.11 -0.55 8.60 8.30 1g0cA1 GLU 276 HA 0.01 0.15 0.40 -0.75 4.29 4.10 1g0cA1 GLU 276 HB2 -0.00 0.05 0.14 -0.04 2.09 2.23 1g0cA1 GLU 276 HB3 -0.02 -0.09 0.16 -0.04 1.99 1.99 1g0cA1 GLU 276 HG2 0.02 0.00 -0.04 -0.04 2.34 2.28 1g0cA1 GLU 276 HG3 0.02 0.03 -0.15 -0.04 2.34 2.20 1g0cA1 ASN 277 H -0.06 0.05 -0.07 -0.55 8.53 7.91 1g0cA1 ASN 277 HA -0.14 0.16 0.31 -0.75 4.76 4.33 1g0cA1 ASN 277 HB2 -0.15 -0.14 0.03 -0.04 2.88 2.58 1g0cA1 ASN 277 HB3 -0.22 0.17 -0.04 -0.04 2.79 2.66 1g0cA1 ASN 277 HD21 -0.06 0.03 -0.15 -0.04 7.03 6.81 1g0cA1 ASN 277 HD22 -0.09 -0.12 -0.09 -0.04 7.74 7.40 1g0cA1 ALA 278 H -0.05 0.04 -0.19 -0.55 8.40 7.65 1g0cA1 ALA 278 HA -0.43 0.03 0.43 -0.75 4.34 3.62 1g0cA1 ALA 278 HB3 0.25 0.08 0.21 -0.04 1.41 1.91 1g0cA1 PHE 279 H 0.30 0.47 -0.09 -0.55 8.34 8.46 1g0cA1 PHE 279 HA -0.04 0.02 0.33 -0.75 4.62 4.18 1g0cA1 PHE 279 HB2 -0.01 0.05 0.12 -0.04 3.15 3.27 1g0cA1 PHE 279 HB3 0.06 0.08 -0.08 -0.04 3.06 3.08 1g0cA1 PHE 279 HD2 0.04 0.03 -0.10 -0.04 7.28 7.22 1g0cA1 PHE 279 HE2 0.02 0.07 -0.09 -0.04 7.38 7.33 1g0cA1 PHE 279 HZ 0.01 -0.07 -0.08 -0.04 7.32 7.14 1g0cA1 VAL 280 H -0.18 0.45 -0.10 -0.55 8.24 7.87 1g0cA1 VAL 280 HA -0.27 0.09 0.47 -0.75 4.13 3.66 1g0cA1 VAL 280 HB -0.19 0.03 0.19 -0.04 2.12 2.11 1g0cA1 VAL 280 HG13 -0.09 0.00 -0.03 -0.04 0.97 0.81 1g0cA1 VAL 280 HG23 -0.49 0.06 0.04 -0.04 0.95 0.51 1g0cA1 ALA 281 H -0.20 0.56 -0.08 -0.55 8.40 8.14 1g0cA1 ALA 281 HA -0.04 0.09 0.43 -0.75 4.34 4.07 1g0cA1 ALA 281 HB3 -0.36 -0.04 -0.00 -0.04 1.41 0.97 1g0cA1 LEU 282 H -0.12 0.57 -0.14 -0.55 8.37 8.13 1g0cA1 LEU 282 HA -0.31 -0.05 0.32 -0.75 4.35 3.55 1g0cA1 LEU 282 HB2 -0.26 0.10 0.12 -0.04 1.64 1.56 1g0cA1 LEU 282 HB3 -0.27 -0.03 0.04 -0.04 1.64 1.34 1g0cA1 LEU 282 HG -0.07 0.05 0.03 -0.04 1.64 1.61 1g0cA1 LEU 282 HD13 -0.26 -0.03 -0.10 -0.04 0.93 0.50 1g0cA1 LEU 282 HD23 -1.17 -0.03 -0.03 -0.04 0.89 -0.37 1g0cA1 SER 283 H -0.04 0.46 -0.16 -0.55 8.46 8.18 1g0cA1 SER 283 HA 0.02 0.27 0.59 -0.75 4.49 4.62 1g0cA1 SER 283 HB2 0.04 -0.03 0.12 -0.04 3.95 4.04 1g0cA1 SER 283 HB3 0.04 -0.10 0.18 -0.04 3.93 4.01 1g0cA1 ASN 284 H 0.03 0.60 0.09 -0.55 8.53 8.71 1g0cA1 ASN 284 HA 0.06 0.16 0.68 -0.75 4.76 4.90 1g0cA1 ASN 284 HB2 0.03 -0.00 0.21 -0.04 2.88 3.07 1g0cA1 ASN 284 HB3 0.04 -0.06 0.08 -0.04 2.79 2.81 1g0cA1 ASN 284 HD21 0.05 -0.01 -0.01 -0.04 7.03 7.02 1g0cA1 ASN 284 HD22 0.04 -0.01 0.01 -0.04 7.74 7.74 1g0cA1 ASP 285 H 0.12 0.18 0.22 -0.55 8.40 8.37 1g0cA1 ASP 285 HA 0.13 0.01 0.27 -0.75 4.63 4.28 1g0cA1 ASP 285 HB2 0.14 0.01 0.23 -0.04 2.71 3.05 1g0cA1 ASP 285 HB3 0.38 0.08 0.26 -0.04 2.70 3.38 1g0cA1 TRP 286 H 0.48 0.50 -0.05 -0.55 7.97 8.35 1g0cA1 TRP 286 HA 0.07 0.07 0.71 -0.75 4.62 4.71 1g0cA1 TRP 286 HB2 0.08 0.19 0.15 -0.04 3.23 3.62 1g0cA1 TRP 286 HB3 0.06 -0.06 0.11 -0.04 3.23 3.30 1g0cA1 TRP 286 HD1 0.21 0.00 -0.17 -0.04 7.22 7.22 1g0cA1 TRP 286 HE1 0.60 -0.11 -0.08 -0.04 10.20 10.57 1g0cA1 TRP 286 HE3 0.03 0.06 -0.06 -0.04 7.59 7.57 1g0cA1 TRP 286 HZ2 -0.19 -0.04 -0.09 -0.04 7.44 7.08 1g0cA1 TRP 286 HZ3 -0.13 -0.06 -0.07 -0.04 7.13 6.83 1g0cA1 TRP 286 HH2 -0.55 -0.09 -0.02 -0.04 7.19 6.49 1g0cA1 GLY 287 H 0.18 0.15 -0.66 -0.55 8.43 7.55 1g0cA1 GLY 287 HA2 0.08 0.13 0.32 -0.51 4.01 4.02 1g0cA1 GLY 287 HA3 0.08 0.01 0.35 -0.51 4.01 3.94 1g0cA1 SER 288 H 0.13 0.39 -0.05 -0.55 8.46 8.38 1g0cA1 SER 288 HA -0.00 0.10 0.44 -0.75 4.49 4.27 1g0cA1 SER 288 HB2 -0.01 -0.07 -0.02 -0.04 3.95 3.80 1g0cA1 SER 288 HB3 -0.01 0.04 0.33 -0.04 3.93 4.25 1g0cA1 ASN 289 H -0.03 0.24 0.38 -0.55 8.53 8.57 1g0cA1 ASN 289 HA -0.00 0.30 1.02 -0.75 4.76 5.32 1g0cA1 ASN 289 HB2 0.04 -0.05 0.22 -0.04 2.88 3.06 1g0cA1 ASN 289 HB3 0.00 0.12 -0.04 -0.04 2.79 2.83 1g0cA1 ASN 289 HD21 -0.04 0.28 0.30 -0.04 7.03 7.54 1g0cA1 ASN 289 HD22 0.03 0.38 -0.11 -0.04 7.74 8.00 1g0cA1 MET 290 H 0.00 0.29 0.03 -0.55 8.47 8.25 1g0cA1 MET 290 HA 0.10 0.30 0.65 -0.75 4.52 4.81 1g0cA1 MET 290 HB2 0.15 0.09 -0.19 -0.04 2.15 2.16 1g0cA1 MET 290 HB3 0.04 -0.07 -0.29 -0.04 2.03 1.67 1g0cA1 MET 290 HG2 0.13 0.08 -0.22 -0.04 2.63 2.58 1g0cA1 MET 290 HG3 0.21 -0.04 -0.28 -0.04 2.56 2.40 1g0cA1 MET 290 HE3 0.19 -0.02 -0.52 -0.04 2.10 1.71 1g0cA1 ILE 291 H 0.05 0.67 0.29 -0.55 8.25 8.70 1g0cA1 ILE 291 HA -0.03 0.12 0.57 -0.75 4.18 4.09 1g0cA1 ILE 291 HB -0.21 0.09 -0.10 -0.04 1.89 1.63 1g0cA1 ILE 291 HG12 -0.12 -0.08 -0.12 -0.04 1.49 1.14 1g0cA1 ILE 291 HG13 -0.15 0.16 0.19 -0.04 1.21 1.38 1g0cA1 ILE 291 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.78 1g0cA1 ILE 291 HD13 -0.87 -0.02 -0.06 -0.04 0.88 -0.11 1g0cA1 ARG 292 H 0.02 0.64 0.34 -0.55 8.46 8.91 1g0cA1 ARG 292 HA 0.08 0.16 1.03 -0.75 4.34 4.85 1g0cA1 ARG 292 HB2 0.12 0.06 -0.14 -0.04 1.90 1.89 1g0cA1 ARG 292 HB3 0.12 -0.05 0.08 -0.04 1.80 1.91 1g0cA1 ARG 292 HG2 0.17 -0.13 -0.43 -0.04 1.67 1.24 1g0cA1 ARG 292 HG3 0.13 0.01 -0.14 -0.04 1.67 1.63 1g0cA1 ARG 292 HD2 0.17 0.12 -0.08 -0.04 3.22 3.39 1g0cA1 ARG 292 HD3 0.22 -0.09 -0.09 -0.04 3.22 3.22 1g0cA1 LEU 293 H 0.10 0.82 0.28 -0.55 8.37 9.02 1g0cA1 LEU 293 HA 0.10 0.05 0.79 -0.75 4.35 4.54 1g0cA1 LEU 293 HB2 0.09 -0.02 0.26 -0.04 1.64 1.93 1g0cA1 LEU 293 HB3 0.09 -0.05 0.02 -0.04 1.64 1.65 1g0cA1 LEU 293 HG 0.08 0.11 -0.15 -0.04 1.64 1.64 1g0cA1 LEU 293 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1g0cA1 LEU 293 HD23 0.22 0.02 -0.22 -0.04 0.89 0.86 1g0cA1 ALA 294 H 0.09 0.21 0.10 -0.55 8.40 8.25 1g0cA1 ALA 294 HA 0.14 0.17 0.66 -0.75 4.34 4.54 1g0cA1 ALA 294 HB3 0.03 0.06 -0.08 -0.04 1.41 1.37 1g0cA1 MET 295 H 0.04 0.73 0.23 -0.55 8.47 8.93 1g0cA1 MET 295 HA -0.03 -0.02 0.98 -0.75 4.52 4.69 1g0cA1 MET 295 HB2 -0.04 0.01 0.01 -0.04 2.15 2.09 1g0cA1 MET 295 HB3 -0.21 0.06 0.21 -0.04 2.03 2.05 1g0cA1 MET 295 HG2 -0.22 0.12 -0.09 -0.04 2.63 2.40 1g0cA1 MET 295 HG3 -0.08 -0.05 -0.04 -0.04 2.56 2.34 1g0cA1 MET 295 HE3 -1.18 0.00 -0.07 -0.04 2.10 0.81 1g0cA1 TYR 296 H 0.12 0.09 0.09 -0.55 8.29 8.04 1g0cA1 TYR 296 HA -0.11 0.21 0.56 -0.75 4.56 4.46 1g0cA1 TYR 296 HB2 -0.39 -0.09 0.03 -0.04 3.06 2.56 1g0cA1 TYR 296 HB3 -0.23 0.14 -0.16 -0.04 2.98 2.69 1g0cA1 TYR 296 HD2 -0.18 -0.04 -0.04 -0.04 7.15 6.85 1g0cA1 TYR 296 HE2 -0.07 -0.02 -0.08 -0.04 6.85 6.64 1g0cA1 ILE 297 H -0.04 0.11 0.06 -0.55 8.25 7.82 1g0cA1 ILE 297 HA -0.15 -0.02 0.79 -0.75 4.18 4.05 1g0cA1 ILE 297 HB -0.03 -0.02 -0.01 -0.04 1.89 1.78 1g0cA1 ILE 297 HG12 -2.55 0.06 -0.13 -0.04 1.49 -1.17 1g0cA1 ILE 297 HG13 -0.99 0.05 -0.42 -0.04 1.21 -0.19 1g0cA1 ILE 297 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.76 1g0cA1 ILE 297 HD13 -1.15 -0.01 -0.23 -0.04 0.88 -0.55 1g0cA1 GLY 298 H 0.04 0.08 0.06 -0.55 8.43 8.06 1g0cA1 GLY 298 HA2 -0.05 0.14 0.61 -0.51 4.01 4.19 1g0cA1 GLY 298 HA3 -0.01 0.27 0.41 -0.51 4.01 4.16 1g0cA1 GLU 299 H 0.07 0.23 0.12 -0.55 8.60 8.47 1g0cA1 GLU 299 HA 0.13 0.06 0.32 -0.75 4.29 4.05 1g0cA1 GLU 299 HB2 0.12 0.02 -0.30 -0.04 2.09 1.90 1g0cA1 GLU 299 HB3 0.27 0.03 0.15 -0.04 1.99 2.40 1g0cA1 GLU 299 HG2 0.28 0.04 0.04 -0.04 2.34 2.66 1g0cA1 GLU 299 HG3 0.25 0.02 0.02 -0.04 2.34 2.59 1g0cA1 ASN 300 H -0.01 0.03 -0.28 -0.55 8.53 7.72 1g0cA1 ASN 300 HA -0.05 -0.01 0.21 -0.75 4.76 4.16 1g0cA1 ASN 300 HB2 -0.03 0.18 -0.04 -0.04 2.88 2.95 1g0cA1 ASN 300 HB3 -0.04 0.02 0.16 -0.04 2.79 2.89 1g0cA1 ASN 300 HD21 0.04 0.01 -0.03 -0.04 7.03 7.00 1g0cA1 ASN 300 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 1g0cA1 GLY 301 H -0.14 0.43 -0.76 -0.55 8.43 7.42 1g0cA1 GLY 301 HA2 -0.21 0.06 0.58 -0.51 4.01 3.93 1g0cA1 GLY 301 HA3 -0.15 0.05 -0.05 -0.51 4.01 3.35 1g0cA1 TYR 302 H -0.02 0.64 0.34 -0.55 8.29 8.70 1g0cA1 TYR 302 HA -0.07 0.15 -0.05 -0.75 4.56 3.83 1g0cA1 TYR 302 HB2 -0.21 0.00 0.09 -0.04 3.06 2.89 1g0cA1 TYR 302 HB3 -0.31 -0.06 0.07 -0.04 2.98 2.64 1g0cA1 TYR 302 HD2 0.04 -0.04 -0.03 -0.04 7.15 7.08 1g0cA1 TYR 302 HE2 0.27 0.01 0.00 -0.04 6.85 7.09 1g0cA1 ALA 303 H -0.06 0.44 -0.14 -0.55 8.40 8.09 1g0cA1 ALA 303 HA -0.15 0.05 0.38 -0.75 4.34 3.86 1g0cA1 ALA 303 HB3 -0.05 -0.02 0.03 -0.04 1.41 1.33 1g0cA1 THR 304 H -0.08 0.26 -0.16 -0.55 8.28 7.75 1g0cA1 THR 304 HA -0.06 0.16 0.76 -0.75 4.39 4.49 1g0cA1 THR 304 HB -0.04 0.01 0.00 -0.04 4.32 4.25 1g0cA1 THR 304 HG23 -0.03 -0.02 -0.08 -0.04 1.22 1.05 1g0cA1 ASN 305 H -0.07 0.67 -0.10 -0.55 8.53 8.48 1g0cA1 ASN 305 HA -0.04 0.28 1.07 -0.75 4.76 5.32 1g0cA1 ASN 305 HB2 -0.04 0.04 0.03 -0.04 2.88 2.88 1g0cA1 ASN 305 HB3 -0.05 0.06 0.15 -0.04 2.79 2.91 1g0cA1 ASN 305 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.89 1g0cA1 ASN 305 HD22 -0.04 0.09 0.00 -0.04 7.74 7.75 1g0cA1 PRO 306 HA -0.11 0.13 0.38 -0.51 4.44 4.33 1g0cA1 PRO 306 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.21 1g0cA1 PRO 306 HB3 -0.11 0.04 0.08 -0.04 2.02 1.99 1g0cA1 PRO 306 HG2 -0.06 0.02 0.03 -0.04 2.03 1.98 1g0cA1 PRO 306 HG3 -0.17 0.18 -0.03 -0.04 2.03 1.97 1g0cA1 PRO 306 HD2 -0.03 0.00 0.11 -0.04 3.68 3.73 1g0cA1 PRO 306 HD3 -0.07 0.47 -0.16 -0.04 3.65 3.85 1g0cA1 GLU 307 H 0.02 0.15 -0.42 -0.55 8.60 7.82 1g0cA1 GLU 307 HA 0.09 0.06 0.21 -0.75 4.29 3.90 1g0cA1 GLU 307 HB2 0.02 0.03 0.01 -0.04 2.09 2.11 1g0cA1 GLU 307 HB3 0.03 0.01 0.04 -0.04 1.99 2.03 1g0cA1 GLU 307 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1g0cA1 GLU 307 HG3 0.03 0.01 0.01 -0.04 2.34 2.36 1g0cA1 VAL 308 H 0.07 0.46 -0.50 -0.55 8.24 7.72 1g0cA1 VAL 308 HA 0.03 0.05 0.37 -0.75 4.13 3.82 1g0cA1 VAL 308 HB -0.00 0.17 0.05 -0.04 2.12 2.30 1g0cA1 VAL 308 HG13 0.10 0.01 -0.04 -0.04 0.97 0.99 1g0cA1 VAL 308 HG23 -0.05 -0.02 -0.09 -0.04 0.95 0.75 1g0cA1 LYS 309 H 0.23 0.60 -0.17 -0.55 8.42 8.53 1g0cA1 LYS 309 HA 0.11 -0.02 0.33 -0.75 4.32 3.99 1g0cA1 LYS 309 HB2 0.31 0.04 0.15 -0.04 1.87 2.33 1g0cA1 LYS 309 HB3 0.30 0.08 0.07 -0.04 1.79 2.20 1g0cA1 LYS 309 HG2 0.26 -0.02 -0.09 -0.04 1.46 1.57 1g0cA1 LYS 309 HG3 0.23 -0.05 0.08 -0.04 1.46 1.68 1g0cA1 LYS 309 HD2 0.16 0.02 -0.01 -0.04 1.69 1.82 1g0cA1 LYS 309 HD3 0.37 -0.00 0.02 -0.04 1.68 2.02 1g0cA1 LYS 309 HE2 0.34 0.02 -0.04 -0.04 2.99 3.28 1g0cA1 LYS 309 HE3 0.34 0.01 -0.05 -0.04 2.99 3.25 1g0cA1 ASP 310 H 0.14 0.46 -0.35 -0.55 8.40 8.10 1g0cA1 ASP 310 HA 0.23 0.03 0.36 -0.75 4.63 4.49 1g0cA1 ASP 310 HB2 0.06 0.11 0.05 -0.04 2.71 2.89 1g0cA1 ASP 310 HB3 0.06 -0.03 0.04 -0.04 2.70 2.72 1g0cA1 LEU 311 H 0.07 0.49 -0.24 -0.55 8.37 8.15 1g0cA1 LEU 311 HA 0.02 0.07 0.63 -0.75 4.35 4.32 1g0cA1 LEU 311 HB2 0.04 0.16 0.17 -0.04 1.64 1.97 1g0cA1 LEU 311 HB3 0.03 -0.04 0.10 -0.04 1.64 1.69 1g0cA1 LEU 311 HG 0.03 -0.00 0.04 -0.04 1.64 1.67 1g0cA1 LEU 311 HD13 0.01 -0.04 0.09 -0.04 0.93 0.95 1g0cA1 LEU 311 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1g0cA1 VAL 312 H 0.06 0.30 -0.14 -0.55 8.24 7.90 1g0cA1 VAL 312 HA 0.02 0.02 0.41 -0.75 4.13 3.82 1g0cA1 VAL 312 HB -0.04 0.21 0.19 -0.04 2.12 2.43 1g0cA1 VAL 312 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 1g0cA1 VAL 312 HG23 0.09 -0.01 -0.00 -0.04 0.95 1.00 1g0cA1 TYR 313 H 0.08 0.41 -0.11 -0.55 8.29 8.12 1g0cA1 TYR 313 HA -0.02 0.06 0.39 -0.75 4.56 4.23 1g0cA1 TYR 313 HB2 -0.03 0.09 0.15 -0.04 3.06 3.24 1g0cA1 TYR 313 HB3 -0.06 0.00 -0.03 -0.04 2.98 2.85 1g0cA1 TYR 313 HD2 -0.07 0.01 -0.05 -0.04 7.15 7.01 1g0cA1 TYR 313 HE2 -0.28 0.01 -0.04 -0.04 6.85 6.50 1g0cA1 GLU 314 H 0.08 0.48 -0.16 -0.55 8.60 8.45 1g0cA1 GLU 314 HA -0.03 0.01 0.29 -0.75 4.29 3.80 1g0cA1 GLU 314 HB2 -0.03 0.05 0.22 -0.04 2.09 2.29 1g0cA1 GLU 314 HB3 -0.09 -0.03 0.02 -0.04 1.99 1.85 1g0cA1 GLU 314 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.26 1g0cA1 GLU 314 HG3 0.02 0.03 0.10 -0.04 2.34 2.46 1g0cA1 GLY 315 H -0.06 0.60 -0.23 -0.55 8.43 8.21 1g0cA1 GLY 315 HA2 -0.37 -0.04 0.27 -0.51 4.01 3.36 1g0cA1 GLY 315 HA3 -0.01 0.06 0.25 -0.51 4.01 3.81 1g0cA1 ILE 316 H -0.14 0.60 -0.13 -0.55 8.25 8.03 1g0cA1 ILE 316 HA -0.29 0.02 0.40 -0.75 4.18 3.56 1g0cA1 ILE 316 HB -0.39 0.08 0.15 -0.04 1.89 1.69 1g0cA1 ILE 316 HG12 -0.34 -0.02 -0.04 -0.04 1.49 1.05 1g0cA1 ILE 316 HG13 -0.21 0.19 0.04 -0.04 1.21 1.19 1g0cA1 ILE 316 HG23 -1.53 -0.01 -0.13 -0.04 0.93 -0.77 1g0cA1 ILE 316 HD13 -0.37 -0.03 -0.08 -0.04 0.88 0.36 1g0cA1 GLU 317 H -0.19 0.61 -0.11 -0.55 8.60 8.36 1g0cA1 GLU 317 HA -0.25 -0.00 0.32 -0.75 4.29 3.61 1g0cA1 GLU 317 HB2 -0.07 0.16 0.15 -0.04 2.09 2.29 1g0cA1 GLU 317 HB3 -0.02 -0.07 -0.00 -0.04 1.99 1.86 1g0cA1 GLU 317 HG2 0.01 0.25 0.03 -0.04 2.34 2.59 1g0cA1 GLU 317 HG3 0.02 -0.08 -0.04 -0.04 2.34 2.20 1g0cA1 LEU 318 H -0.16 0.53 -0.16 -0.55 8.37 8.03 1g0cA1 LEU 318 HA -0.03 0.01 0.44 -0.75 4.35 4.02 1g0cA1 LEU 318 HB2 -0.53 0.11 0.05 -0.04 1.64 1.22 1g0cA1 LEU 318 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.48 1g0cA1 LEU 318 HG -0.20 0.10 -0.07 -0.04 1.64 1.43 1g0cA1 LEU 318 HD13 -0.54 -0.01 -0.34 -0.04 0.93 -0.01 1g0cA1 LEU 318 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 1g0cA1 ALA 319 H 0.06 0.52 -0.21 -0.55 8.40 8.23 1g0cA1 ALA 319 HA 0.31 0.02 0.27 -0.75 4.34 4.19 1g0cA1 ALA 319 HB3 0.17 0.06 -0.01 -0.04 1.41 1.59 1g0cA1 PHE 320 H 0.12 0.61 -0.07 -0.55 8.34 8.44 1g0cA1 PHE 320 HA -0.13 0.04 0.32 -0.75 4.62 4.10 1g0cA1 PHE 320 HB2 -0.12 0.19 0.16 -0.04 3.15 3.34 1g0cA1 PHE 320 HB3 -0.19 -0.07 -0.06 -0.04 3.06 2.69 1g0cA1 PHE 320 HD2 -0.23 -0.01 -0.04 -0.04 7.28 6.96 1g0cA1 PHE 320 HE2 -0.68 -0.04 -0.08 -0.04 7.38 6.55 1g0cA1 PHE 320 HZ -0.57 -0.01 -0.16 -0.04 7.32 6.55 1g0cA1 GLU 321 H 0.07 0.35 -0.33 -0.55 8.60 8.15 1g0cA1 GLU 321 HA -0.06 -0.01 0.39 -0.75 4.29 3.87 1g0cA1 GLU 321 HB2 -0.10 0.05 0.12 -0.04 2.09 2.13 1g0cA1 GLU 321 HB3 -0.41 0.11 0.13 -0.04 1.99 1.79 1g0cA1 GLU 321 HG2 -0.58 0.03 -0.16 -0.04 2.34 1.58 1g0cA1 GLU 321 HG3 -0.15 -0.05 0.05 -0.04 2.34 2.15 1g0cA1 HIS 322 H 0.06 0.55 -0.17 -0.55 8.41 8.31 1g0cA1 HIS 322 HA 0.08 0.16 0.90 -0.75 4.63 5.00 1g0cA1 HIS 322 HB2 0.15 0.04 -0.01 -0.04 3.26 3.40 1g0cA1 HIS 322 HB3 0.08 -0.02 0.10 -0.04 3.20 3.32 1g0cA1 HIS 322 HD2 0.05 0.05 -0.06 -0.04 6.97 6.96 1g0cA1 HIS 322 HE1 0.02 -0.14 -0.00 -0.04 7.75 7.59 1g0cA1 ASP 323 H 0.18 0.22 -0.55 -0.55 8.40 7.70 1g0cA1 ASP 323 HA 0.15 -0.01 0.27 -0.75 4.63 4.28 1g0cA1 ASP 323 HB2 0.08 0.00 -0.26 -0.04 2.71 2.49 1g0cA1 ASP 323 HB3 0.05 0.20 -0.07 -0.04 2.70 2.84 1g0cA1 MET 324 H 0.13 0.52 0.03 -0.55 8.47 8.60 1g0cA1 MET 324 HA -0.08 0.26 0.74 -0.75 4.52 4.68 1g0cA1 MET 324 HB2 0.09 -0.16 -0.14 -0.04 2.15 1.90 1g0cA1 MET 324 HB3 0.03 -0.06 -0.32 -0.04 2.03 1.64 1g0cA1 MET 324 HG2 0.01 0.27 -0.21 -0.04 2.63 2.66 1g0cA1 MET 324 HG3 0.07 0.06 -0.45 -0.04 2.56 2.20 1g0cA1 MET 324 HE3 -0.08 -0.04 -0.13 -0.04 2.10 1.81 1g0cA1 TYR 325 H 0.01 0.67 0.32 -0.55 8.29 8.74 1g0cA1 TYR 325 HA -0.04 0.15 0.74 -0.75 4.56 4.67 1g0cA1 TYR 325 HB2 -0.01 -0.06 0.16 -0.04 3.06 3.11 1g0cA1 TYR 325 HB3 -0.01 0.00 0.02 -0.04 2.98 2.95 1g0cA1 TYR 325 HD2 -0.06 0.19 0.13 -0.04 7.15 7.38 1g0cA1 TYR 325 HE2 -0.03 0.13 -0.06 -0.04 6.85 6.84 1g0cA1 VAL 326 H 0.12 0.63 0.21 -0.55 8.24 8.66 1g0cA1 VAL 326 HA 0.06 0.26 1.01 -0.75 4.13 4.71 1g0cA1 VAL 326 HB 0.07 0.07 -0.23 -0.04 2.12 1.98 1g0cA1 VAL 326 HG13 -0.09 -0.01 -0.04 -0.04 0.97 0.78 1g0cA1 VAL 326 HG23 -0.01 -0.04 -0.27 -0.04 0.95 0.59 1g0cA1 ILE 327 H 0.04 0.65 0.33 -0.55 8.25 8.72 1g0cA1 ILE 327 HA -0.04 0.29 0.83 -0.75 4.18 4.50 1g0cA1 ILE 327 HB 0.05 -0.14 0.14 -0.04 1.89 1.90 1g0cA1 ILE 327 HG12 -0.12 0.05 -0.20 -0.04 1.49 1.18 1g0cA1 ILE 327 HG13 0.03 0.06 -0.20 -0.04 1.21 1.05 1g0cA1 ILE 327 HG23 0.01 -0.01 -0.33 -0.04 0.93 0.56 1g0cA1 ILE 327 HD13 -0.08 -0.01 -0.26 -0.04 0.88 0.49 1g0cA1 VAL 328 H 0.03 0.77 0.34 -0.55 8.24 8.83 1g0cA1 VAL 328 HA 0.14 0.03 0.76 -0.75 4.13 4.31 1g0cA1 VAL 328 HB 0.43 0.02 0.23 -0.04 2.12 2.76 1g0cA1 VAL 328 HG13 0.37 -0.03 -0.11 -0.04 0.97 1.16 1g0cA1 VAL 328 HG23 -0.07 0.03 -0.05 -0.04 0.95 0.82 1g0cA1 ASP 329 H 0.19 0.54 0.24 -0.55 8.40 8.82 1g0cA1 ASP 329 HA 0.36 0.29 1.03 -0.75 4.63 5.55 1g0cA1 ASP 329 HB2 0.20 0.03 -0.22 -0.04 2.71 2.67 1g0cA1 ASP 329 HB3 0.20 0.19 -0.02 -0.04 2.70 3.02 1g0cA1 TRP 330 H 0.61 0.70 0.20 -0.55 7.97 8.94 1g0cA1 TRP 330 HA -0.15 0.07 0.57 -0.75 4.62 4.36 1g0cA1 TRP 330 HB2 0.21 0.02 0.12 -0.04 3.23 3.53 1g0cA1 TRP 330 HB3 0.33 0.12 0.16 -0.04 3.23 3.79 1g0cA1 TRP 330 HD1 -0.05 0.06 0.12 -0.04 7.22 7.30 1g0cA1 TRP 330 HE1 -0.13 0.03 0.04 -0.04 10.20 10.10 1g0cA1 TRP 330 HE3 -1.37 0.02 -0.04 -0.04 7.59 6.17 1g0cA1 TRP 330 HZ2 0.29 -0.00 0.00 -0.04 7.44 7.69 1g0cA1 TRP 330 HZ3 -0.89 0.01 -0.11 -0.04 7.13 6.10 1g0cA1 TRP 330 HH2 0.25 -0.06 -0.22 -0.04 7.19 7.13 1g0cA1 HIS 331 H -0.16 0.70 0.10 -0.55 8.41 8.51 1g0cA1 HIS 331 HA -0.09 0.05 0.38 -0.75 4.63 4.22 1g0cA1 HIS 331 HB2 -0.14 0.03 -0.31 -0.04 3.26 2.80 1g0cA1 HIS 331 HB3 -0.41 -0.14 -0.26 -0.04 3.20 2.35 1g0cA1 HIS 331 HD2 -1.46 -0.12 -0.14 -0.04 6.97 5.21 1g0cA1 HIS 331 HE1 -0.29 0.06 -0.15 -0.04 7.75 7.33 1g0cA1 VAL 332 H -0.20 0.41 0.01 -0.55 8.24 7.92 1g0cA1 VAL 332 HA -0.41 -0.04 0.27 -0.75 4.13 3.19 1g0cA1 VAL 332 HB -0.21 -0.15 -0.12 -0.04 2.12 1.60 1g0cA1 VAL 332 HG13 -0.28 0.06 -0.40 -0.04 0.97 0.32 1g0cA1 VAL 332 HG23 -0.76 0.03 -0.01 -0.04 0.95 0.17 1g0cA1 HIS 333 H 0.22 0.14 -0.06 -0.55 8.41 8.16 1g0cA1 HIS 333 HA -0.02 0.15 0.48 -0.75 4.63 4.48 1g0cA1 HIS 333 HB2 -0.24 0.19 -0.49 -0.04 3.26 2.69 1g0cA1 HIS 333 HB3 0.06 -0.14 -0.02 -0.04 3.20 3.06 1g0cA1 HIS 333 HD2 -0.10 0.07 -0.09 -0.04 6.97 6.81 1g0cA1 HIS 333 HE1 0.23 -0.03 -0.10 -0.04 7.75 7.82 1g0cA1 ALA 334 H 0.39 0.15 0.03 -0.55 8.40 8.42 1g0cA1 ALA 334 HA 0.12 0.05 0.80 -0.75 4.34 4.56 1g0cA1 ALA 334 HB3 0.27 -0.01 0.09 -0.04 1.41 1.71 1g0cA1 PRO 335 HA 0.07 -0.06 0.06 -0.51 4.44 4.00 1g0cA1 PRO 335 HB2 0.04 0.38 -0.34 -0.04 2.28 2.31 1g0cA1 PRO 335 HB3 0.02 -0.08 -0.63 -0.04 2.02 1.29 1g0cA1 PRO 335 HG2 0.10 0.05 -0.22 -0.04 2.03 1.92 1g0cA1 PRO 335 HG3 -0.04 -0.03 -0.33 -0.04 2.03 1.59 1g0cA1 PRO 335 HD2 -0.29 -0.03 0.22 -0.04 3.68 3.53 1g0cA1 PRO 335 HD3 -0.07 0.13 -0.00 -0.04 3.65 3.66 1g0cA1 GLY 336 H 0.00 0.75 0.17 -0.55 8.43 8.81 1g0cA1 GLY 336 HA2 -0.05 0.21 0.31 -0.51 4.01 3.96 1g0cA1 GLY 336 HA3 -0.13 -0.10 0.35 -0.51 4.01 3.62 1g0cA1 ASP 337 H 0.03 0.53 -0.03 -0.55 8.40 8.38 1g0cA1 ASP 337 HA -0.05 0.14 0.75 -0.75 4.63 4.72 1g0cA1 ASP 337 HB2 -0.01 -0.00 -0.44 -0.04 2.71 2.22 1g0cA1 ASP 337 HB3 0.04 0.03 -0.01 -0.04 2.70 2.71 1g0cA1 PRO 338 HA -0.34 0.06 0.26 -0.51 4.44 3.91 1g0cA1 PRO 338 HB2 -1.58 0.10 -0.01 -0.04 2.28 0.75 1g0cA1 PRO 338 HB3 -0.55 -0.00 0.02 -0.04 2.02 1.44 1g0cA1 PRO 338 HG2 -0.21 0.07 -0.05 -0.04 2.03 1.81 1g0cA1 PRO 338 HG3 -0.20 0.06 -0.00 -0.04 2.03 1.85 1g0cA1 PRO 338 HD2 -0.09 0.04 0.15 -0.04 3.68 3.74 1g0cA1 PRO 338 HD3 -0.14 0.25 0.12 -0.04 3.65 3.83 1g0cA1 ARG 339 H -0.01 0.03 -0.50 -0.55 8.46 7.42 1g0cA1 ARG 339 HA 0.15 0.20 0.61 -0.75 4.34 4.55 1g0cA1 ARG 339 HB2 0.04 -0.06 -0.11 -0.04 1.90 1.74 1g0cA1 ARG 339 HB3 0.07 0.01 0.04 -0.04 1.80 1.89 1g0cA1 ARG 339 HG2 0.14 0.07 -0.04 -0.04 1.67 1.79 1g0cA1 ARG 339 HG3 0.06 -0.05 -0.08 -0.04 1.67 1.56 1g0cA1 ARG 339 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 1g0cA1 ARG 339 HD3 0.02 0.12 0.03 -0.04 3.22 3.35 1g0cA1 ALA 340 H 0.19 0.47 -0.29 -0.55 8.40 8.22 1g0cA1 ALA 340 HA 0.06 0.01 0.41 -0.75 4.34 4.06 1g0cA1 ALA 340 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 1g0cA1 ASP 341 H 0.02 0.12 0.19 -0.55 8.40 8.18 1g0cA1 ASP 341 HA 0.06 0.15 0.29 -0.75 4.63 4.38 1g0cA1 ASP 341 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.79 1g0cA1 ASP 341 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 1g0cA1 VAL 342 H -0.10 0.11 -0.17 -0.55 8.24 7.53 1g0cA1 VAL 342 HA -0.05 0.07 0.33 -0.75 4.13 3.73 1g0cA1 VAL 342 HB -0.15 0.07 0.13 -0.04 2.12 2.13 1g0cA1 VAL 342 HG13 -0.68 0.00 -0.07 -0.04 0.97 0.19 1g0cA1 VAL 342 HG23 -0.14 -0.02 0.00 -0.04 0.95 0.74 1g0cA1 TYR 343 H 0.02 0.49 -0.51 -0.55 8.29 7.74 1g0cA1 TYR 343 HA 0.46 0.02 0.49 -0.75 4.56 4.77 1g0cA1 TYR 343 HB2 0.21 0.31 -0.02 -0.04 3.06 3.52 1g0cA1 TYR 343 HB3 0.61 -0.05 0.17 -0.04 2.98 3.67 1g0cA1 TYR 343 HD2 0.00 0.03 -0.12 -0.04 7.15 7.02 1g0cA1 TYR 343 HE2 -0.10 -0.01 -0.22 -0.04 6.85 6.48 1g0cA1 SER 344 H 0.20 0.53 -0.38 -0.55 8.46 8.26 1g0cA1 SER 344 HA 0.20 0.10 0.29 -0.75 4.49 4.32 1g0cA1 SER 344 HB2 0.10 -0.05 0.12 -0.04 3.95 4.07 1g0cA1 SER 344 HB3 0.11 0.07 0.15 -0.04 3.93 4.22 1g0cA1 GLY 345 H 0.39 0.16 -0.39 -0.55 8.43 8.04 1g0cA1 GLY 345 HA2 0.20 0.09 0.51 -0.51 4.01 4.30 1g0cA1 GLY 345 HA3 0.41 0.05 0.25 -0.51 4.01 4.21 1g0cA1 ALA 346 H 0.05 0.55 -0.32 -0.55 8.40 8.14 1g0cA1 ALA 346 HA -1.84 -0.02 0.25 -0.75 4.34 1.97 1g0cA1 ALA 346 HB3 -0.38 0.04 0.12 -0.04 1.41 1.14 1g0cA1 TYR 347 H 0.09 0.22 -0.09 -0.55 8.29 7.95 1g0cA1 TYR 347 HA -0.08 0.08 0.34 -0.75 4.56 4.14 1g0cA1 TYR 347 HB2 -0.08 0.06 0.10 -0.04 3.06 3.09 1g0cA1 TYR 347 HB3 -0.04 -0.01 0.09 -0.04 2.98 2.98 1g0cA1 TYR 347 HD2 -0.09 -0.01 -0.24 -0.04 7.15 6.77 1g0cA1 TYR 347 HE2 -0.07 0.06 -0.14 -0.04 6.85 6.65 1g0cA1 ASP 348 H 0.17 0.14 -0.17 -0.55 8.40 7.99 1g0cA1 ASP 348 HA 0.12 0.07 0.42 -0.75 4.63 4.49 1g0cA1 ASP 348 HB2 0.16 0.06 0.10 -0.04 2.71 2.99 1g0cA1 ASP 348 HB3 0.13 0.00 0.01 -0.04 2.70 2.80 1g0cA1 PHE 349 H 0.09 0.62 -0.15 -0.55 8.34 8.34 1g0cA1 PHE 349 HA -0.06 -0.02 0.41 -0.75 4.62 4.19 1g0cA1 PHE 349 HB2 -0.06 -0.00 0.06 -0.04 3.15 3.10 1g0cA1 PHE 349 HB3 -0.63 0.18 0.18 -0.04 3.06 2.75 1g0cA1 PHE 349 HD2 -0.93 0.03 -0.03 -0.04 7.28 6.31 1g0cA1 PHE 349 HE2 -0.39 -0.01 -0.08 -0.04 7.38 6.86 1g0cA1 PHE 349 HZ -0.15 -0.02 -0.08 -0.04 7.32 7.02 1g0cA1 PHE 350 H -0.15 0.62 0.00 -0.55 8.34 8.26 1g0cA1 PHE 350 HA -0.58 -0.02 0.35 -0.75 4.62 3.61 1g0cA1 PHE 350 HB2 -0.44 0.11 0.15 -0.04 3.15 2.93 1g0cA1 PHE 350 HB3 -0.68 0.02 0.00 -0.04 3.06 2.36 1g0cA1 PHE 350 HD2 -0.43 0.07 0.00 -0.04 7.28 6.89 1g0cA1 PHE 350 HE2 0.16 0.05 0.03 -0.04 7.38 7.58 1g0cA1 PHE 350 HZ 0.37 0.08 -0.04 -0.04 7.32 7.69 1g0cA1 GLU 351 H -0.22 0.48 -0.27 -0.55 8.60 8.05 1g0cA1 GLU 351 HA -0.25 0.05 0.36 -0.75 4.29 3.69 1g0cA1 GLU 351 HB2 -0.31 0.10 0.10 -0.04 2.09 1.93 1g0cA1 GLU 351 HB3 -0.07 0.06 0.15 -0.04 1.99 2.10 1g0cA1 GLU 351 HG2 -0.05 -0.02 -0.09 -0.04 2.34 2.14 1g0cA1 GLU 351 HG3 -0.12 0.01 0.00 -0.04 2.34 2.19 1g0cA1 GLU 352 H -0.12 0.61 -0.10 -0.55 8.60 8.44 1g0cA1 GLU 352 HA 0.01 -0.00 0.37 -0.75 4.29 3.92 1g0cA1 GLU 352 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 1g0cA1 GLU 352 HB3 -0.13 0.15 0.25 -0.04 1.99 2.22 1g0cA1 GLU 352 HG2 0.12 -0.01 -0.21 -0.04 2.34 2.20 1g0cA1 GLU 352 HG3 0.09 -0.03 0.02 -0.04 2.34 2.37 1g0cA1 ILE 353 H -0.30 0.54 -0.02 -0.55 8.25 7.91 1g0cA1 ILE 353 HA 0.06 -0.02 0.29 -0.75 4.18 3.76 1g0cA1 ILE 353 HB -0.01 0.07 0.09 -0.04 1.89 2.00 1g0cA1 ILE 353 HG12 -1.02 0.32 0.06 -0.04 1.49 0.81 1g0cA1 ILE 353 HG13 -0.81 -0.06 -0.04 -0.04 1.21 0.26 1g0cA1 ILE 353 HG23 0.19 -0.01 -0.07 -0.04 0.93 0.99 1g0cA1 ILE 353 HD13 -0.67 -0.04 -0.03 -0.04 0.88 0.10 1g0cA1 ALA 354 H -0.16 0.62 -0.09 -0.55 8.40 8.22 1g0cA1 ALA 354 HA 0.55 -0.01 0.26 -0.75 4.34 4.39 1g0cA1 ALA 354 HB3 -0.24 0.01 0.08 -0.04 1.41 1.22 1g0cA1 ASP 355 H 0.02 0.59 -0.21 -0.55 8.40 8.25 1g0cA1 ASP 355 HA 0.06 0.02 0.43 -0.75 4.63 4.39 1g0cA1 ASP 355 HB2 0.04 0.13 0.20 -0.04 2.71 3.03 1g0cA1 ASP 355 HB3 0.03 -0.09 -0.06 -0.04 2.70 2.54 1g0cA1 HIS 356 H 0.17 0.55 -0.09 -0.55 8.41 8.49 1g0cA1 HIS 356 HA -0.06 -0.04 0.42 -0.75 4.63 4.20 1g0cA1 HIS 356 HB2 0.03 -0.03 0.13 -0.04 3.26 3.35 1g0cA1 HIS 356 HB3 -0.06 0.15 0.22 -0.04 3.20 3.46 1g0cA1 HIS 356 HD2 -0.18 -0.04 0.01 -0.04 6.97 6.72 1g0cA1 HIS 356 HE1 -0.32 -0.02 -0.07 -0.04 7.75 7.29 1g0cA1 TYR 357 H 0.36 0.50 -0.12 -0.55 8.29 8.48 1g0cA1 TYR 357 HA 0.24 0.08 0.64 -0.75 4.56 4.77 1g0cA1 TYR 357 HB2 0.27 0.10 0.05 -0.04 3.06 3.44 1g0cA1 TYR 357 HB3 0.24 -0.06 0.09 -0.04 2.98 3.22 1g0cA1 TYR 357 HD2 0.21 0.09 -0.02 -0.04 7.15 7.39 1g0cA1 TYR 357 HE2 -0.06 -0.05 -0.05 -0.04 6.85 6.65 1g0cA1 LYS 358 H 0.18 0.40 -0.14 -0.55 8.42 8.31 1g0cA1 LYS 358 HA 0.21 0.00 0.17 -0.75 4.32 3.95 1g0cA1 LYS 358 HB2 0.10 0.05 0.13 -0.04 1.87 2.11 1g0cA1 LYS 358 HB3 0.13 0.07 0.15 -0.04 1.79 2.09 1g0cA1 LYS 358 HG2 0.07 0.23 0.17 -0.04 1.46 1.89 1g0cA1 LYS 358 HG3 0.06 -0.09 -0.00 -0.04 1.46 1.38 1g0cA1 LYS 358 HD2 0.04 -0.01 0.04 -0.04 1.69 1.72 1g0cA1 LYS 358 HD3 0.05 -0.01 0.04 -0.04 1.68 1.72 1g0cA1 LYS 358 HE2 0.03 0.14 0.13 -0.04 2.99 3.25 1g0cA1 LYS 358 HE3 0.02 -0.07 0.04 -0.04 2.99 2.95 1g0cA1 ASP 359 H 0.08 0.13 -0.16 -0.55 8.40 7.90 1g0cA1 ASP 359 HA 0.07 0.24 0.87 -0.75 4.63 5.06 1g0cA1 ASP 359 HB2 0.01 -0.02 0.03 -0.04 2.71 2.69 1g0cA1 ASP 359 HB3 0.02 -0.04 0.17 -0.04 2.70 2.81 1g0cA1 HIS 360 H 0.24 0.51 -0.19 -0.55 8.41 8.43 1g0cA1 HIS 360 HA 0.03 0.05 0.46 -0.75 4.63 4.41 1g0cA1 HIS 360 HB2 0.24 0.05 0.14 -0.04 3.26 3.66 1g0cA1 HIS 360 HB3 0.17 -0.01 0.04 -0.04 3.20 3.35 1g0cA1 HIS 360 HD2 0.28 0.03 -0.01 -0.04 6.97 7.23 1g0cA1 HIS 360 HE1 -0.07 0.03 -0.02 -0.04 7.75 7.64 1g0cA1 PRO 361 HA 0.04 0.12 0.44 -0.51 4.44 4.53 1g0cA1 PRO 361 HB2 -0.03 0.04 0.04 -0.04 2.28 2.28 1g0cA1 PRO 361 HB3 -0.03 0.03 0.14 -0.04 2.02 2.13 1g0cA1 PRO 361 HG2 -0.15 -0.02 0.10 -0.04 2.03 1.93 1g0cA1 PRO 361 HG3 -0.12 0.03 0.10 -0.04 2.03 2.00 1g0cA1 PRO 361 HD2 -0.44 0.04 0.27 -0.04 3.68 3.52 1g0cA1 PRO 361 HD3 -0.11 0.20 0.22 -0.04 3.65 3.92 1g0cA1 LYS 362 H 0.12 0.08 -0.26 -0.55 8.42 7.80 1g0cA1 LYS 362 HA -0.73 0.22 0.78 -0.75 4.32 3.84 1g0cA1 LYS 362 HB2 -1.60 -0.03 0.03 -0.04 1.87 0.23 1g0cA1 LYS 362 HB3 -2.37 0.01 0.14 -0.04 1.79 -0.47 1g0cA1 LYS 362 HG2 -0.82 0.07 -0.07 -0.04 1.46 0.60 1g0cA1 LYS 362 HG3 -0.41 -0.09 -0.13 -0.04 1.46 0.79 1g0cA1 LYS 362 HD2 -0.54 -0.08 -0.04 -0.04 1.69 0.98 1g0cA1 LYS 362 HD3 -1.07 0.09 0.05 -0.04 1.68 0.72 1g0cA1 LYS 362 HE2 -0.15 0.01 -0.02 -0.04 2.99 2.79 1g0cA1 LYS 362 HE3 -0.18 -0.08 -0.05 -0.04 2.99 2.65 1g0cA1 ASN 363 H -0.03 0.58 -0.39 -0.55 8.53 8.14 1g0cA1 ASN 363 HA 0.05 -0.02 0.21 -0.75 4.76 4.25 1g0cA1 ASN 363 HB2 0.19 0.23 0.13 -0.04 2.88 3.39 1g0cA1 ASN 363 HB3 0.14 0.00 0.11 -0.04 2.79 3.00 1g0cA1 ASN 363 HD21 0.23 -0.07 -0.08 -0.04 7.03 7.08 1g0cA1 ASN 363 HD22 0.17 0.04 0.00 -0.04 7.74 7.91 1g0cA1 HIS 364 H 0.10 0.16 -0.25 -0.55 8.41 7.88 1g0cA1 HIS 364 HA 0.09 0.06 0.29 -0.75 4.63 4.31 1g0cA1 HIS 364 HB2 0.13 -0.03 0.06 -0.04 3.26 3.38 1g0cA1 HIS 364 HB3 0.09 -0.01 0.07 -0.04 3.20 3.30 1g0cA1 HIS 364 HD2 0.16 0.13 -0.47 -0.04 6.97 6.74 1g0cA1 HIS 364 HE1 0.04 0.09 0.06 -0.04 7.75 7.90 1g0cA1 TYR 365 H -0.10 0.47 -0.60 -0.55 8.29 7.51 1g0cA1 TYR 365 HA -0.01 0.07 0.63 -0.75 4.56 4.51 1g0cA1 TYR 365 HB2 0.00 0.10 0.06 -0.04 3.06 3.19 1g0cA1 TYR 365 HB3 0.01 -0.04 0.06 -0.04 2.98 2.97 1g0cA1 TYR 365 HD2 -0.41 0.02 -0.20 -0.04 7.15 6.51 1g0cA1 TYR 365 HE2 -0.18 0.05 -0.06 -0.04 6.85 6.62 1g0cA1 ILE 366 H 0.01 0.56 0.01 -0.55 8.25 8.29 1g0cA1 ILE 366 HA -0.17 0.10 0.59 -0.75 4.18 3.95 1g0cA1 ILE 366 HB -0.35 0.15 0.15 -0.04 1.89 1.79 1g0cA1 ILE 366 HG12 -0.40 -0.06 -0.00 -0.04 1.49 0.98 1g0cA1 ILE 366 HG13 0.00 0.00 0.02 -0.04 1.21 1.19 1g0cA1 ILE 366 HG23 -1.37 -0.04 -0.17 -0.04 0.93 -0.69 1g0cA1 ILE 366 HD13 -0.39 -0.02 -0.02 -0.04 0.88 0.42 1g0cA1 ILE 367 H -0.27 0.65 0.42 -0.55 8.25 8.51 1g0cA1 ILE 367 HA -0.26 0.24 0.76 -0.75 4.18 4.17 1g0cA1 ILE 367 HB -0.11 -0.09 -0.07 -0.04 1.89 1.57 1g0cA1 ILE 367 HG12 -0.10 0.01 -0.10 -0.04 1.49 1.27 1g0cA1 ILE 367 HG13 -0.03 0.11 -0.49 -0.04 1.21 0.75 1g0cA1 ILE 367 HG23 -0.18 -0.01 -0.27 -0.04 0.93 0.42 1g0cA1 ILE 367 HD13 -0.08 -0.02 -0.20 -0.04 0.88 0.54 1g0cA1 TRP 368 H -0.06 0.72 0.23 -0.55 7.97 8.31 1g0cA1 TRP 368 HA 0.15 0.09 0.81 -0.75 4.62 4.91 1g0cA1 TRP 368 HB2 -0.13 0.02 0.14 -0.04 3.23 3.22 1g0cA1 TRP 368 HB3 -0.22 -0.07 -0.00 -0.04 3.23 2.90 1g0cA1 TRP 368 HD1 -0.05 0.17 -0.19 -0.04 7.22 7.12 1g0cA1 TRP 368 HE1 0.02 0.03 -0.12 -0.04 10.20 10.09 1g0cA1 TRP 368 HE3 0.40 -0.01 0.01 -0.04 7.59 7.95 1g0cA1 TRP 368 HZ2 0.08 0.06 -0.08 -0.04 7.44 7.46 1g0cA1 TRP 368 HZ3 -0.01 -0.09 -0.06 -0.04 7.13 6.94 1g0cA1 TRP 368 HH2 0.08 -0.03 -0.31 -0.04 7.19 6.88 1g0cA1 GLU 369 H 0.42 0.73 0.29 -0.55 8.60 9.49 1g0cA1 GLU 369 HA 0.10 0.30 0.99 -0.75 4.29 4.92 1g0cA1 GLU 369 HB2 0.06 0.04 -0.17 -0.04 2.09 1.98 1g0cA1 GLU 369 HB3 0.21 -0.04 0.01 -0.04 1.99 2.12 1g0cA1 GLU 369 HG2 0.18 -0.16 -0.32 -0.04 2.34 1.99 1g0cA1 GLU 369 HG3 0.10 0.08 -0.17 -0.04 2.34 2.31 1g0cA1 LEU 370 H 0.07 0.51 0.17 -0.55 8.37 8.57 1g0cA1 LEU 370 HA 0.19 0.06 0.32 -0.75 4.35 4.16 1g0cA1 LEU 370 HB2 0.10 0.00 0.05 -0.04 1.64 1.74 1g0cA1 LEU 370 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.61 1g0cA1 LEU 370 HG -0.13 0.11 -0.06 -0.04 1.64 1.52 1g0cA1 LEU 370 HD13 -0.26 0.00 -0.06 -0.04 0.93 0.56 1g0cA1 LEU 370 HD23 -0.86 -0.01 -0.16 -0.04 0.89 -0.19 1g0cA1 ALA 371 H 0.18 0.14 -0.20 -0.55 8.40 7.97 1g0cA1 ALA 371 HA 0.19 0.11 0.63 -0.75 4.34 4.51 1g0cA1 ALA 371 HB3 0.01 0.02 -0.04 -0.04 1.41 1.35 1g0cA1 ASN 372 H 0.03 0.42 0.13 -0.55 8.53 8.57 1g0cA1 ASN 372 HA 0.06 0.01 0.29 -0.75 4.76 4.38 1g0cA1 ASN 372 HB2 -0.19 -0.05 -0.06 -0.04 2.88 2.53 1g0cA1 ASN 372 HB3 -0.36 0.05 0.01 -0.04 2.79 2.46 1g0cA1 ASN 372 HD21 -0.37 -0.10 -0.17 -0.04 7.03 6.35 1g0cA1 ASN 372 HD22 -0.59 0.41 -0.13 -0.04 7.74 7.39 1g0cA1 GLU 373 H -0.13 0.38 -0.25 -0.55 8.60 8.06 1g0cA1 GLU 373 HA -0.08 0.22 0.80 -0.75 4.29 4.47 1g0cA1 GLU 373 HB2 0.03 0.00 0.04 -0.04 2.09 2.12 1g0cA1 GLU 373 HB3 0.11 -0.11 -0.05 -0.04 1.99 1.89 1g0cA1 GLU 373 HG2 0.11 0.16 -0.28 -0.04 2.34 2.30 1g0cA1 GLU 373 HG3 0.11 -0.08 -0.63 -0.04 2.34 1.70 1g0cA1 PRO 374 HA -0.14 0.43 0.66 -0.51 4.44 4.88 1g0cA1 PRO 374 HB2 -0.04 -0.06 -0.34 -0.04 2.28 1.80 1g0cA1 PRO 374 HB3 -0.06 0.02 -0.01 -0.04 2.02 1.94 1g0cA1 PRO 374 HG2 0.06 0.07 -0.29 -0.04 2.03 1.83 1g0cA1 PRO 374 HG3 -0.06 0.03 -0.07 -0.04 2.03 1.88 1g0cA1 PRO 374 HD2 -0.04 0.03 0.13 -0.04 3.68 3.76 1g0cA1 PRO 374 HD3 -0.04 0.37 -0.31 -0.04 3.65 3.62 1g0cA1 SER 375 H -0.24 0.55 0.33 -0.55 8.46 8.56 1g0cA1 SER 375 HA -0.71 -0.09 0.64 -0.75 4.49 3.58 1g0cA1 SER 375 HB2 -2.30 0.01 0.13 -0.04 3.95 1.75 1g0cA1 SER 375 HB3 -0.88 0.22 -0.48 -0.04 3.93 2.75 1g0cA1 PRO 376 HA -0.15 -0.01 0.69 -0.51 4.44 4.47 1g0cA1 PRO 376 HB2 -0.06 0.00 0.08 -0.04 2.28 2.27 1g0cA1 PRO 376 HB3 -0.13 0.11 0.12 -0.04 2.02 2.08 1g0cA1 PRO 376 HG2 -0.16 0.03 0.02 -0.04 2.03 1.88 1g0cA1 PRO 376 HG3 -0.18 0.06 0.07 -0.04 2.03 1.94 1g0cA1 PRO 376 HD2 -1.63 0.10 0.25 -0.04 3.68 2.36 1g0cA1 PRO 376 HD3 -0.56 0.13 0.14 -0.04 3.65 3.33 1g0cA1 ASN 377 H -0.19 0.08 -0.35 -0.55 8.53 7.53 1g0cA1 ASN 377 HA 0.06 0.02 0.39 -0.75 4.76 4.48 1g0cA1 ASN 377 HB2 0.08 0.05 0.10 -0.04 2.88 3.07 1g0cA1 ASN 377 HB3 -0.02 0.09 0.13 -0.04 2.79 2.95 1g0cA1 ASN 377 HD21 0.09 -0.03 -0.02 -0.04 7.03 7.04 1g0cA1 ASN 377 HD22 0.07 0.05 -0.03 -0.04 7.74 7.80 1g0cA1 ASN 378 H 0.04 0.13 0.19 -0.55 8.53 8.35 1g0cA1 ASN 378 HA 0.01 0.37 0.83 -0.75 4.76 5.21 1g0cA1 ASN 378 HB2 0.01 0.03 0.20 -0.04 2.88 3.08 1g0cA1 ASN 378 HB3 0.01 0.08 0.03 -0.04 2.79 2.87 1g0cA1 ASN 378 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 1g0cA1 ASN 378 HD22 0.01 0.00 0.07 -0.04 7.74 7.78 1g0cA1 ASN 379 H 0.05 0.06 -0.19 -0.55 8.53 7.91 1g0cA1 ASN 379 HA 0.04 0.10 0.56 -0.75 4.76 4.71 1g0cA1 ASN 379 HB2 0.07 0.01 0.08 -0.04 2.88 3.01 1g0cA1 ASN 379 HB3 0.10 -0.05 0.15 -0.04 2.79 2.95 1g0cA1 ASN 379 HD21 0.13 0.01 -0.01 -0.04 7.03 7.11 1g0cA1 ASN 379 HD22 0.15 -0.00 0.01 -0.04 7.74 7.86 1g0cA1 GLY 380 H 0.02 0.27 0.24 -0.55 8.43 8.41 1g0cA1 GLY 380 HA2 0.00 -0.00 0.28 -0.51 4.01 3.78 1g0cA1 GLY 380 HA3 -0.00 0.15 0.55 -0.51 4.01 4.19 1g0cA1 GLY 381 H 0.01 0.37 -0.09 -0.55 8.43 8.17 1g0cA1 GLY 381 HA2 -0.00 0.02 0.30 -0.51 4.01 3.81 1g0cA1 GLY 381 HA3 -0.02 0.10 0.63 -0.51 4.01 4.22 1g0cA1 PRO 382 HA 0.00 0.05 0.46 -0.51 4.44 4.44 1g0cA1 PRO 382 HB2 0.01 0.03 -0.02 -0.04 2.28 2.25 1g0cA1 PRO 382 HB3 -0.00 0.06 0.12 -0.04 2.02 2.16 1g0cA1 PRO 382 HG2 0.01 0.06 0.06 -0.04 2.03 2.12 1g0cA1 PRO 382 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1g0cA1 PRO 382 HD2 0.02 0.08 0.20 -0.04 3.68 3.93 1g0cA1 PRO 382 HD3 0.00 0.08 0.27 -0.04 3.65 3.96 1g0cA1 GLY 383 H -0.01 0.10 0.14 -0.55 8.43 8.11 1g0cA1 GLY 383 HA2 -0.05 0.04 0.76 -0.51 4.01 4.26 1g0cA1 GLY 383 HA3 -0.06 0.08 0.11 -0.51 4.01 3.63 1g0cA1 LEU 384 H -0.13 0.61 0.09 -0.55 8.37 8.39 1g0cA1 LEU 384 HA -0.05 0.19 0.89 -0.75 4.35 4.62 1g0cA1 LEU 384 HB2 -0.12 -0.05 -0.15 -0.04 1.64 1.27 1g0cA1 LEU 384 HB3 -0.06 -0.00 -0.01 -0.04 1.64 1.52 1g0cA1 LEU 384 HG -0.07 -0.02 -0.24 -0.04 1.64 1.27 1g0cA1 LEU 384 HD13 -0.06 0.02 0.01 -0.04 0.93 0.86 1g0cA1 LEU 384 HD23 -0.04 0.03 -0.05 -0.04 0.89 0.79 1g0cA1 THR 385 H -0.04 0.11 0.09 -0.55 8.28 7.88 1g0cA1 THR 385 HA -0.06 0.18 0.51 -0.75 4.39 4.26 1g0cA1 THR 385 HB -0.02 0.02 -0.02 -0.04 4.32 4.26 1g0cA1 THR 385 HG23 -0.02 0.04 -0.05 -0.04 1.22 1.14 1g0cA1 ASN 386 H -0.04 0.21 0.08 -0.55 8.53 8.23 1g0cA1 ASN 386 HA -0.05 0.09 0.67 -0.75 4.76 4.71 1g0cA1 ASN 386 HB2 -0.05 -0.02 0.10 -0.04 2.88 2.87 1g0cA1 ASN 386 HB3 -0.02 0.02 0.22 -0.04 2.79 2.97 1g0cA1 ASN 386 HD21 0.03 0.11 -0.01 -0.04 7.03 7.11 1g0cA1 ASN 386 HD22 0.03 -0.03 0.04 -0.04 7.74 7.73 1g0cA1 ASP 387 H 0.01 0.36 -0.02 -0.55 8.40 8.20 1g0cA1 ASP 387 HA -0.02 0.24 0.57 -0.75 4.63 4.67 1g0cA1 ASP 387 HB2 -0.00 -0.13 0.10 -0.04 2.71 2.63 1g0cA1 ASP 387 HB3 -0.01 0.26 -0.20 -0.04 2.70 2.70 1g0cA1 GLU 388 H 0.02 0.21 0.12 -0.55 8.60 8.40 1g0cA1 GLU 388 HA 0.14 0.14 0.23 -0.75 4.29 4.05 1g0cA1 GLU 388 HB2 0.03 -0.05 0.15 -0.04 2.09 2.17 1g0cA1 GLU 388 HB3 0.06 0.10 -0.02 -0.04 1.99 2.10 1g0cA1 GLU 388 HG2 0.04 0.11 0.03 -0.04 2.34 2.48 1g0cA1 GLU 388 HG3 0.07 0.08 0.04 -0.04 2.34 2.49 1g0cA1 LYS 389 H 0.02 0.08 -0.11 -0.55 8.42 7.86 1g0cA1 LYS 389 HA -0.00 0.14 0.39 -0.75 4.32 4.09 1g0cA1 LYS 389 HB2 0.00 -0.07 0.06 -0.04 1.87 1.82 1g0cA1 LYS 389 HB3 -0.01 0.01 -0.10 -0.04 1.79 1.65 1g0cA1 LYS 389 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 1g0cA1 LYS 389 HG3 -0.01 0.06 0.03 -0.04 1.46 1.49 1g0cA1 LYS 389 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 1g0cA1 LYS 389 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 1g0cA1 LYS 389 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 1g0cA1 LYS 389 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1g0cA1 GLY 390 H 0.02 0.05 -0.33 -0.55 8.43 7.62 1g0cA1 GLY 390 HA2 -0.01 -0.04 0.39 -0.51 4.01 3.84 1g0cA1 GLY 390 HA3 0.02 0.29 0.37 -0.51 4.01 4.18 1g0cA1 TRP 391 H 0.22 0.46 -0.02 -0.55 7.97 8.08 1g0cA1 TRP 391 HA -0.02 0.01 0.41 -0.75 4.62 4.26 1g0cA1 TRP 391 HB2 -0.04 -0.07 0.03 -0.04 3.23 3.11 1g0cA1 TRP 391 HB3 -0.03 0.05 0.09 -0.04 3.23 3.30 1g0cA1 TRP 391 HD1 -0.03 -0.04 -0.12 -0.04 7.22 6.98 1g0cA1 TRP 391 HE1 -0.04 0.58 0.03 -0.04 10.20 10.74 1g0cA1 TRP 391 HE3 0.00 -0.12 0.11 -0.04 7.59 7.54 1g0cA1 TRP 391 HZ2 0.00 0.12 0.02 -0.04 7.44 7.54 1g0cA1 TRP 391 HZ3 0.12 0.34 0.04 -0.04 7.13 7.58 1g0cA1 TRP 391 HH2 0.32 0.02 -0.04 -0.04 7.19 7.45 1g0cA1 GLU 392 H -0.03 0.66 -0.08 -0.55 8.60 8.61 1g0cA1 GLU 392 HA -0.47 0.06 0.38 -0.75 4.29 3.51 1g0cA1 GLU 392 HB2 -0.06 0.04 0.16 -0.04 2.09 2.18 1g0cA1 GLU 392 HB3 -0.11 -0.04 0.05 -0.04 1.99 1.86 1g0cA1 GLU 392 HG2 -0.06 0.03 0.02 -0.04 2.34 2.29 1g0cA1 GLU 392 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 1g0cA1 ALA 393 H -0.10 0.42 -0.30 -0.55 8.40 7.87 1g0cA1 ALA 393 HA -0.07 0.03 0.40 -0.75 4.34 3.94 1g0cA1 ALA 393 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1g0cA1 VAL 394 H -0.15 0.43 -0.05 -0.55 8.24 7.92 1g0cA1 VAL 394 HA 0.01 -0.03 0.42 -0.75 4.13 3.78 1g0cA1 VAL 394 HB -0.24 0.17 0.17 -0.04 2.12 2.18 1g0cA1 VAL 394 HG13 0.17 0.05 -0.12 -0.04 0.97 1.03 1g0cA1 VAL 394 HG23 0.07 0.01 -0.01 -0.04 0.95 0.98 1g0cA1 LYS 395 H -0.81 0.66 -0.04 -0.55 8.42 7.67 1g0cA1 LYS 395 HA -0.43 -0.00 0.36 -0.75 4.32 3.49 1g0cA1 LYS 395 HB2 -1.39 0.11 0.09 -0.04 1.87 0.63 1g0cA1 LYS 395 HB3 -0.48 0.05 0.13 -0.04 1.79 1.45 1g0cA1 LYS 395 HG2 -0.19 -0.08 -0.05 -0.04 1.46 1.11 1g0cA1 LYS 395 HG3 -0.25 -0.03 -0.00 -0.04 1.46 1.14 1g0cA1 LYS 395 HD2 -0.24 0.11 -0.03 -0.04 1.69 1.49 1g0cA1 LYS 395 HD3 -0.18 -0.09 -0.04 -0.04 1.68 1.34 1g0cA1 LYS 395 HE2 0.01 -0.17 -0.11 -0.04 2.99 2.68 1g0cA1 LYS 395 HE3 0.19 0.19 -0.43 -0.04 2.99 2.90 1g0cA1 GLU 396 H -0.22 0.54 -0.27 -0.55 8.60 8.11 1g0cA1 GLU 396 HA -0.10 -0.01 0.28 -0.75 4.29 3.71 1g0cA1 GLU 396 HB2 -0.09 0.06 0.14 -0.04 2.09 2.16 1g0cA1 GLU 396 HB3 -0.05 0.11 0.17 -0.04 1.99 2.17 1g0cA1 GLU 396 HG2 -0.02 0.01 -0.23 -0.04 2.34 2.07 1g0cA1 GLU 396 HG3 -0.05 -0.03 0.04 -0.04 2.34 2.27 1g0cA1 TYR 397 H 0.05 0.43 -0.21 -0.55 8.29 8.00 1g0cA1 TYR 397 HA -0.04 -0.01 0.47 -0.75 4.56 4.23 1g0cA1 TYR 397 HB2 -0.02 -0.11 -0.01 -0.04 3.06 2.87 1g0cA1 TYR 397 HB3 -0.07 0.13 0.20 -0.04 2.98 3.20 1g0cA1 TYR 397 HD2 -0.01 0.02 -0.08 -0.04 7.15 7.04 1g0cA1 TYR 397 HE2 -0.02 -0.05 -0.11 -0.04 6.85 6.64 1g0cA1 ALA 398 H -0.10 0.59 -0.11 -0.55 8.40 8.23 1g0cA1 ALA 398 HA -0.60 0.00 0.35 -0.75 4.34 3.34 1g0cA1 ALA 398 HB3 -0.07 -0.01 0.03 -0.04 1.41 1.32 1g0cA1 GLU 399 H -0.13 0.69 -0.01 -0.55 8.60 8.60 1g0cA1 GLU 399 HA -0.08 -0.03 0.23 -0.75 4.29 3.66 1g0cA1 GLU 399 HB2 -0.08 0.12 0.12 -0.04 2.09 2.21 1g0cA1 GLU 399 HB3 -0.05 -0.05 0.02 -0.04 1.99 1.87 1g0cA1 GLU 399 HG2 -0.03 -0.07 0.04 -0.04 2.34 2.24 1g0cA1 GLU 399 HG3 -0.08 0.11 0.09 -0.04 2.34 2.42 1g0cA1 PRO 400 HA -0.00 0.03 0.45 -0.51 4.44 4.40 1g0cA1 PRO 400 HB2 0.04 0.02 0.04 -0.04 2.28 2.34 1g0cA1 PRO 400 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.03 1g0cA1 PRO 400 HG2 -0.07 0.08 0.08 -0.04 2.03 2.08 1g0cA1 PRO 400 HG3 -0.05 -0.02 0.07 -0.04 2.03 1.98 1g0cA1 PRO 400 HD2 -0.16 0.32 -0.38 -0.04 3.68 3.42 1g0cA1 PRO 400 HD3 -0.09 0.12 0.07 -0.04 3.65 3.71 1g0cA1 ILE 401 H -0.18 0.35 -0.15 -0.55 8.25 7.72 1g0cA1 ILE 401 HA -0.37 -0.01 0.37 -0.75 4.18 3.41 1g0cA1 ILE 401 HB -0.42 0.14 0.15 -0.04 1.89 1.72 1g0cA1 ILE 401 HG12 -0.10 -0.11 0.01 -0.04 1.49 1.24 1g0cA1 ILE 401 HG13 -0.17 0.07 0.08 -0.04 1.21 1.14 1g0cA1 ILE 401 HG23 -0.54 -0.01 -0.05 -0.04 0.93 0.29 1g0cA1 ILE 401 HD13 -0.49 -0.01 -0.06 -0.04 0.88 0.28 1g0cA1 VAL 402 H -0.19 0.66 -0.07 -0.55 8.24 8.09 1g0cA1 VAL 402 HA -0.18 0.01 0.27 -0.75 4.13 3.47 1g0cA1 VAL 402 HB -0.08 0.10 0.07 -0.04 2.12 2.18 1g0cA1 VAL 402 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.69 1g0cA1 VAL 402 HG23 -0.10 0.02 -0.09 -0.04 0.95 0.73 1g0cA1 GLU 403 H -0.08 0.53 -0.14 -0.55 8.60 8.36 1g0cA1 GLU 403 HA -0.04 0.03 0.35 -0.75 4.29 3.87 1g0cA1 GLU 403 HB2 -0.03 0.07 0.13 -0.04 2.09 2.21 1g0cA1 GLU 403 HB3 -0.01 0.08 0.16 -0.04 1.99 2.17 1g0cA1 GLU 403 HG2 -0.01 -0.01 -0.14 -0.04 2.34 2.13 1g0cA1 GLU 403 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.34 1g0cA1 MET 404 H -0.09 0.53 -0.06 -0.55 8.47 8.30 1g0cA1 MET 404 HA -0.06 0.00 0.48 -0.75 4.52 4.19 1g0cA1 MET 404 HB2 -0.03 -0.03 0.12 -0.04 2.15 2.16 1g0cA1 MET 404 HB3 -0.40 0.09 0.18 -0.04 2.03 1.86 1g0cA1 MET 404 HG2 -0.14 -0.02 0.00 -0.04 2.63 2.43 1g0cA1 MET 404 HG3 -0.42 -0.07 -0.01 -0.04 2.56 2.02 1g0cA1 MET 404 HE3 -0.85 -0.00 -0.02 -0.04 2.10 1.19 1g0cA1 LEU 405 H -0.26 0.66 -0.07 -0.55 8.37 8.15 1g0cA1 LEU 405 HA -0.25 -0.04 0.30 -0.75 4.35 3.61 1g0cA1 LEU 405 HB2 -0.27 0.11 0.11 -0.04 1.64 1.56 1g0cA1 LEU 405 HB3 -0.28 -0.00 -0.02 -0.04 1.64 1.29 1g0cA1 LEU 405 HG -0.57 0.03 0.00 -0.04 1.64 1.06 1g0cA1 LEU 405 HD13 -0.80 -0.03 -0.11 -0.04 0.93 -0.05 1g0cA1 LEU 405 HD23 -1.07 -0.03 -0.07 -0.04 0.89 -0.32 1g0cA1 ARG 406 H -0.08 0.57 -0.18 -0.55 8.46 8.22 1g0cA1 ARG 406 HA 0.02 0.33 0.50 -0.75 4.34 4.43 1g0cA1 ARG 406 HB2 -0.02 0.04 0.12 -0.04 1.90 2.00 1g0cA1 ARG 406 HB3 0.01 -0.09 0.08 -0.04 1.80 1.76 1g0cA1 ARG 406 HG2 -0.02 0.08 0.01 -0.04 1.67 1.70 1g0cA1 ARG 406 HG3 -0.01 -0.13 -0.05 -0.04 1.67 1.43 1g0cA1 ARG 406 HD2 0.01 0.07 0.01 -0.04 3.22 3.27 1g0cA1 ARG 406 HD3 0.02 -0.14 0.04 -0.04 3.22 3.10 1g0cA1 GLU 407 H -0.04 0.36 -0.24 -0.55 8.60 8.13 1g0cA1 GLU 407 HA 0.00 -0.01 0.50 -0.75 4.29 4.03 1g0cA1 GLU 407 HB2 -0.03 0.19 0.19 -0.04 2.09 2.40 1g0cA1 GLU 407 HB3 -0.00 -0.11 0.07 -0.04 1.99 1.91 1g0cA1 GLU 407 HG2 -0.00 -0.08 0.05 -0.04 2.34 2.26 1g0cA1 GLU 407 HG3 -0.02 0.30 0.11 -0.04 2.34 2.68 1g0cA1 LYS 408 H -0.02 0.30 -0.36 -0.55 8.42 7.79 1g0cA1 LYS 408 HA 0.03 0.07 0.71 -0.75 4.32 4.38 1g0cA1 LYS 408 HB2 -0.00 0.08 0.08 -0.04 1.87 1.98 1g0cA1 LYS 408 HB3 0.07 -0.05 -0.00 -0.04 1.79 1.76 1g0cA1 LYS 408 HG2 0.00 -0.03 -0.08 -0.04 1.46 1.31 1g0cA1 LYS 408 HG3 -0.04 0.09 -0.08 -0.04 1.46 1.38 1g0cA1 LYS 408 HD2 -0.12 -0.02 -0.08 -0.04 1.69 1.43 1g0cA1 LYS 408 HD3 -0.02 -0.04 -0.15 -0.04 1.68 1.43 1g0cA1 LYS 408 HE2 -0.09 0.04 -0.06 -0.04 2.99 2.84 1g0cA1 LYS 408 HE3 -0.09 -0.07 0.00 -0.04 2.99 2.79 1g0cA1 GLY 409 H 0.06 0.54 0.08 -0.55 8.43 8.56 1g0cA1 GLY 409 HA2 0.09 0.05 0.35 -0.51 4.01 3.99 1g0cA1 GLY 409 HA3 0.15 -0.05 0.42 -0.51 4.01 4.02 1g0cA1 ASP 410 H 0.11 0.11 0.14 -0.55 8.40 8.22 1g0cA1 ASP 410 HA 0.08 0.27 0.84 -0.75 4.63 5.06 1g0cA1 ASP 410 HB2 0.07 -0.02 0.04 -0.04 2.71 2.76 1g0cA1 ASP 410 HB3 0.06 0.01 0.14 -0.04 2.70 2.87 1g0cA1 ASN 411 H 0.18 -0.00 -0.17 -0.55 8.53 8.00 1g0cA1 ASN 411 HA 0.08 0.03 0.30 -0.75 4.76 4.41 1g0cA1 ASN 411 HB2 0.37 -0.06 -0.05 -0.04 2.88 3.11 1g0cA1 ASN 411 HB3 -0.14 0.20 0.02 -0.04 2.79 2.83 1g0cA1 ASN 411 HD21 0.07 0.01 -0.23 -0.04 7.03 6.84 1g0cA1 ASN 411 HD22 -0.09 0.36 0.07 -0.04 7.74 8.03 1g0cA1 MET 412 H 0.01 0.09 0.18 -0.55 8.47 8.20 1g0cA1 MET 412 HA 0.03 0.24 0.51 -0.75 4.52 4.55 1g0cA1 MET 412 HB2 -0.04 -0.09 0.04 -0.04 2.15 2.02 1g0cA1 MET 412 HB3 -0.00 -0.03 -0.09 -0.04 2.03 1.87 1g0cA1 MET 412 HG2 -0.01 0.01 0.06 -0.04 2.63 2.65 1g0cA1 MET 412 HG3 -0.01 -0.03 -0.07 -0.04 2.56 2.41 1g0cA1 MET 412 HE3 0.03 0.01 -0.24 -0.04 2.10 1.85 1g0cA1 ILE 413 H 0.01 0.64 0.37 -0.55 8.25 8.72 1g0cA1 ILE 413 HA 0.10 0.19 0.94 -0.75 4.18 4.65 1g0cA1 ILE 413 HB -0.01 0.07 0.15 -0.04 1.89 2.07 1g0cA1 ILE 413 HG12 0.12 -0.12 -0.06 -0.04 1.49 1.38 1g0cA1 ILE 413 HG13 0.22 0.25 -0.35 -0.04 1.21 1.29 1g0cA1 ILE 413 HG23 -0.06 -0.06 -0.18 -0.04 0.93 0.59 1g0cA1 ILE 413 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.70 1g0cA1 LEU 414 H 0.00 0.73 0.34 -0.55 8.37 8.89 1g0cA1 LEU 414 HA -0.08 0.29 0.89 -0.75 4.35 4.70 1g0cA1 LEU 414 HB2 -0.05 -0.13 0.03 -0.04 1.64 1.45 1g0cA1 LEU 414 HB3 -0.08 -0.01 -0.15 -0.04 1.64 1.36 1g0cA1 LEU 414 HG -0.15 0.11 -0.25 -0.04 1.64 1.30 1g0cA1 LEU 414 HD13 -0.70 -0.02 -0.25 -0.04 0.93 -0.08 1g0cA1 LEU 414 HD23 -0.12 0.02 -0.39 -0.04 0.89 0.36 1g0cA1 VAL 415 H -0.06 0.76 0.37 -0.55 8.24 8.75 1g0cA1 VAL 415 HA 0.12 -0.07 0.91 -0.75 4.13 4.33 1g0cA1 VAL 415 HB 0.18 0.06 0.15 -0.04 2.12 2.46 1g0cA1 VAL 415 HG13 0.37 0.05 -0.05 -0.04 0.97 1.30 1g0cA1 VAL 415 HG23 0.01 0.00 -0.21 -0.04 0.95 0.71 1g0cA1 GLY 416 H 0.14 0.07 0.13 -0.55 8.43 8.23 1g0cA1 GLY 416 HA2 0.07 0.04 0.61 -0.51 4.01 4.22 1g0cA1 GLY 416 HA3 0.06 0.27 0.37 -0.51 4.01 4.20 1g0cA1 ASN 417 H 0.04 0.27 0.25 -0.55 8.53 8.54 1g0cA1 ASN 417 HA 0.36 0.11 0.60 -0.75 4.76 5.08 1g0cA1 ASN 417 HB2 -0.02 0.01 0.00 -0.04 2.88 2.83 1g0cA1 ASN 417 HB3 0.01 0.17 -0.25 -0.04 2.79 2.69 1g0cA1 ASN 417 HD21 0.07 0.57 -0.08 -0.04 7.03 7.55 1g0cA1 ASN 417 HD22 0.08 0.13 -0.23 -0.04 7.74 7.69 1g0cA1 PRO 418 HA -0.08 0.06 0.18 -0.51 4.44 4.09 1g0cA1 PRO 418 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 1g0cA1 PRO 418 HB3 -0.05 0.10 0.10 -0.04 2.02 2.13 1g0cA1 PRO 418 HG2 0.12 0.01 0.03 -0.04 2.03 2.15 1g0cA1 PRO 418 HG3 0.08 0.04 -0.21 -0.04 2.03 1.91 1g0cA1 PRO 418 HD2 0.10 0.15 0.13 -0.04 3.68 4.02 1g0cA1 PRO 418 HD3 0.39 0.18 0.10 -0.04 3.65 4.28 1g0cA1 ASN 419 H -0.27 0.09 0.03 -0.55 8.53 7.83 1g0cA1 ASN 419 HA -0.57 -0.03 0.37 -0.75 4.76 3.78 1g0cA1 ASN 419 HB2 -0.03 -0.08 -0.34 -0.04 2.88 2.39 1g0cA1 ASN 419 HB3 0.10 0.09 0.17 -0.04 2.79 3.11 1g0cA1 ASN 419 HD21 0.09 0.01 0.04 -0.04 7.03 7.13 1g0cA1 ASN 419 HD22 -0.19 -0.07 0.06 -0.04 7.74 7.49 1g0cA1 TRP 420 H -0.46 0.53 0.18 -0.55 7.97 7.67 1g0cA1 TRP 420 HA -0.06 0.03 0.19 -0.75 4.62 4.03 1g0cA1 TRP 420 HB2 -0.00 0.21 0.10 -0.04 3.23 3.49 1g0cA1 TRP 420 HB3 0.01 -0.01 0.12 -0.04 3.23 3.31 1g0cA1 TRP 420 HD1 -0.12 0.07 -0.05 -0.04 7.22 7.08 1g0cA1 TRP 420 HE1 -0.15 -0.02 -0.04 -0.04 10.20 9.95 1g0cA1 TRP 420 HE3 -0.00 0.27 -0.22 -0.04 7.59 7.60 1g0cA1 TRP 420 HZ2 -0.05 -0.04 -0.03 -0.04 7.44 7.28 1g0cA1 TRP 420 HZ3 0.00 0.03 -0.00 -0.04 7.13 7.12 1g0cA1 TRP 420 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 1g0cA1 SER 421 H -0.04 0.37 -0.10 -0.55 8.46 8.15 1g0cA1 SER 421 HA -0.02 -0.05 0.24 -0.75 4.49 3.90 1g0cA1 SER 421 HB2 -0.55 0.14 -0.12 -0.04 3.95 3.37 1g0cA1 SER 421 HB3 -0.25 -0.04 0.05 -0.04 3.93 3.65 1g0cA1 GLN 422 H 0.05 0.44 -0.27 -0.55 8.47 8.15 1g0cA1 GLN 422 HA 0.08 0.14 0.89 -0.75 4.36 4.72 1g0cA1 GLN 422 HB2 0.09 0.05 0.07 -0.04 2.15 2.31 1g0cA1 GLN 422 HB3 0.05 -0.12 0.14 -0.04 2.02 2.05 1g0cA1 GLN 422 HG2 -0.06 -0.00 0.12 -0.04 2.40 2.42 1g0cA1 GLN 422 HG3 0.13 0.15 -0.16 -0.04 2.39 2.47 1g0cA1 GLN 422 HE21 0.15 -0.16 0.03 -0.04 6.97 6.95 1g0cA1 GLN 422 HE22 0.08 0.04 0.04 -0.04 7.69 7.81 1g0cA1 ARG 423 H 0.00 0.09 -0.27 -0.55 8.46 7.73 1g0cA1 ARG 423 HA -0.04 0.23 0.87 -0.75 4.34 4.66 1g0cA1 ARG 423 HB2 -0.04 0.02 0.02 -0.04 1.90 1.86 1g0cA1 ARG 423 HB3 -0.10 -0.16 0.12 -0.04 1.80 1.62 1g0cA1 ARG 423 HG2 -0.00 0.04 -0.41 -0.04 1.67 1.26 1g0cA1 ARG 423 HG3 -0.03 -0.13 -0.21 -0.04 1.67 1.27 1g0cA1 ARG 423 HD2 -0.09 -0.15 -0.03 -0.04 3.22 2.90 1g0cA1 ARG 423 HD3 -0.02 0.19 -0.18 -0.04 3.22 3.18 1g0cA1 PRO 424 HA -0.19 0.05 0.39 -0.51 4.44 4.18 1g0cA1 PRO 424 HB2 0.05 0.04 -0.10 -0.04 2.28 2.23 1g0cA1 PRO 424 HB3 0.09 0.19 -0.15 -0.04 2.02 2.11 1g0cA1 PRO 424 HG2 0.08 0.06 -0.31 -0.04 2.03 1.82 1g0cA1 PRO 424 HG3 0.13 0.04 -0.17 -0.04 2.03 2.00 1g0cA1 PRO 424 HD2 0.05 0.29 -0.54 -0.04 3.68 3.44 1g0cA1 PRO 424 HD3 0.06 0.35 -0.18 -0.04 3.65 3.84 1g0cA1 ASP 425 H -0.08 0.12 -0.43 -0.55 8.40 7.46 1g0cA1 ASP 425 HA 0.09 0.13 0.32 -0.75 4.63 4.42 1g0cA1 ASP 425 HB2 -0.61 0.03 -0.02 -0.04 2.71 2.06 1g0cA1 ASP 425 HB3 -0.03 0.16 0.11 -0.04 2.70 2.90 1g0cA1 LEU 426 H -0.28 0.27 -0.23 -0.55 8.37 7.58 1g0cA1 LEU 426 HA -0.26 0.04 0.45 -0.75 4.35 3.83 1g0cA1 LEU 426 HB2 -0.37 0.17 0.10 -0.04 1.64 1.50 1g0cA1 LEU 426 HB3 -0.26 -0.04 -0.06 -0.04 1.64 1.23 1g0cA1 LEU 426 HG -0.16 0.03 -0.03 -0.04 1.64 1.44 1g0cA1 LEU 426 HD13 -0.00 -0.00 -0.13 -0.04 0.93 0.76 1g0cA1 LEU 426 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.66 1g0cA1 SER 427 H -0.89 0.21 -0.22 -0.55 8.46 7.01 1g0cA1 SER 427 HA -1.96 0.06 0.29 -0.75 4.49 2.12 1g0cA1 SER 427 HB2 -0.94 0.26 0.13 -0.04 3.95 3.36 1g0cA1 SER 427 HB3 -1.99 -0.00 -0.01 -0.04 3.93 1.89 1g0cA1 ALA 428 H -0.34 0.36 -0.24 -0.55 8.40 7.63 1g0cA1 ALA 428 HA -0.18 0.05 0.18 -0.75 4.34 3.63 1g0cA1 ALA 428 HB3 0.01 0.03 0.03 -0.04 1.41 1.45 1g0cA1 ASP 429 H -0.15 0.22 -0.53 -0.55 8.40 7.40 1g0cA1 ASP 429 HA 0.03 0.09 0.50 -0.75 4.63 4.49 1g0cA1 ASP 429 HB2 -0.06 0.09 0.10 -0.04 2.71 2.80 1g0cA1 ASP 429 HB3 0.02 -0.12 0.05 -0.04 2.70 2.62 1g0cA1 ASN 430 H -0.06 0.44 -0.41 -0.55 8.53 7.96 1g0cA1 ASN 430 HA 0.12 0.08 0.54 -0.75 4.76 4.75 1g0cA1 ASN 430 HB2 0.17 0.01 -0.22 -0.04 2.88 2.80 1g0cA1 ASN 430 HB3 0.49 -0.06 0.02 -0.04 2.79 3.20 1g0cA1 ASN 430 HD21 0.05 -0.05 -0.01 -0.04 7.03 6.98 1g0cA1 ASN 430 HD22 0.23 -0.10 -0.02 -0.04 7.74 7.81 1g0cA1 PRO 431 HA 0.29 -0.01 0.52 -0.51 4.44 4.74 1g0cA1 PRO 431 HB2 0.22 0.07 0.03 -0.04 2.28 2.55 1g0cA1 PRO 431 HB3 -0.01 0.06 0.01 -0.04 2.02 2.03 1g0cA1 PRO 431 HG2 0.10 -0.06 -0.07 -0.04 2.03 1.95 1g0cA1 PRO 431 HG3 0.05 0.12 0.00 -0.04 2.03 2.17 1g0cA1 PRO 431 HD2 0.08 0.01 -0.01 -0.04 3.68 3.71 1g0cA1 PRO 431 HD3 0.01 0.31 -0.21 -0.04 3.65 3.73 1g0cA1 ILE 432 H 0.49 0.10 0.13 -0.55 8.25 8.42 1g0cA1 ILE 432 HA 0.14 0.05 0.55 -0.75 4.18 4.17 1g0cA1 ILE 432 HB 0.22 0.02 0.05 -0.04 1.89 2.14 1g0cA1 ILE 432 HG12 0.09 0.01 -0.01 -0.04 1.49 1.55 1g0cA1 ILE 432 HG13 0.43 -0.00 0.02 -0.04 1.21 1.61 1g0cA1 ILE 432 HG23 0.05 -0.01 -0.20 -0.04 0.93 0.73 1g0cA1 ILE 432 HD13 0.09 -0.01 -0.08 -0.04 0.88 0.84 1g0cA1 ASP 433 H 0.07 0.11 0.09 -0.55 8.40 8.12 1g0cA1 ASP 433 HA 0.07 0.18 0.67 -0.75 4.63 4.79 1g0cA1 ASP 433 HB2 0.05 0.05 0.06 -0.04 2.71 2.84 1g0cA1 ASP 433 HB3 0.04 -0.05 0.22 -0.04 2.70 2.86 1g0cA1 ALA 434 H 0.07 0.62 0.12 -0.55 8.40 8.66 1g0cA1 ALA 434 HA 0.03 0.06 0.51 -0.75 4.34 4.18 1g0cA1 ALA 434 HB3 0.02 0.03 -0.17 -0.04 1.41 1.24 1g0cA1 GLU 435 H 0.02 0.14 0.11 -0.55 8.60 8.33 1g0cA1 GLU 435 HA 0.03 0.11 0.71 -0.75 4.29 4.38 1g0cA1 GLU 435 HB2 0.03 0.07 0.01 -0.04 2.09 2.16 1g0cA1 GLU 435 HB3 0.03 0.00 0.06 -0.04 1.99 2.04 1g0cA1 GLU 435 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 1g0cA1 GLU 435 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 1g0cA1 ASN 436 H 0.03 0.10 0.15 -0.55 8.53 8.27 1g0cA1 ASN 436 HA 0.02 -0.01 0.26 -0.75 4.76 4.28 1g0cA1 ASN 436 HB2 0.04 0.20 -0.20 -0.04 2.88 2.87 1g0cA1 ASN 436 HB3 0.03 -0.07 0.11 -0.04 2.79 2.82 1g0cA1 ASN 436 HD21 0.03 -0.04 0.06 -0.04 7.03 7.04 1g0cA1 ASN 436 HD22 0.04 0.47 0.04 -0.04 7.74 8.26 1g0cA1 ILE 437 H -0.00 0.15 -0.10 -0.55 8.25 7.75 1g0cA1 ILE 437 HA -0.09 0.27 0.98 -0.75 4.18 4.59 1g0cA1 ILE 437 HB -0.04 0.01 0.02 -0.04 1.89 1.85 1g0cA1 ILE 437 HG12 0.01 0.03 -0.62 -0.04 1.49 0.86 1g0cA1 ILE 437 HG13 0.03 -0.08 -0.21 -0.04 1.21 0.91 1g0cA1 ILE 437 HG23 -0.33 -0.02 -0.09 -0.04 0.93 0.45 1g0cA1 ILE 437 HD13 -0.02 0.02 -0.20 -0.04 0.88 0.64 1g0cA1 MET 438 H -0.19 0.71 0.38 -0.55 8.47 8.82 1g0cA1 MET 438 HA -0.09 0.23 0.88 -0.75 4.52 4.79 1g0cA1 MET 438 HB2 0.02 -0.07 -0.15 -0.04 2.15 1.91 1g0cA1 MET 438 HB3 0.13 -0.01 -0.28 -0.04 2.03 1.83 1g0cA1 MET 438 HG2 0.06 0.04 -0.27 -0.04 2.63 2.41 1g0cA1 MET 438 HG3 0.02 -0.04 -0.50 -0.04 2.56 1.99 1g0cA1 MET 438 HE3 0.13 -0.01 -0.16 -0.04 2.10 2.03 1g0cA1 TYR 439 H 0.17 0.66 0.34 -0.55 8.29 8.90 1g0cA1 TYR 439 HA 0.09 0.20 1.14 -0.75 4.56 5.24 1g0cA1 TYR 439 HB2 0.01 0.03 0.12 -0.04 3.06 3.19 1g0cA1 TYR 439 HB3 -0.04 -0.01 0.08 -0.04 2.98 2.96 1g0cA1 TYR 439 HD2 0.06 0.13 0.01 -0.04 7.15 7.31 1g0cA1 TYR 439 HE2 0.26 0.01 -0.04 -0.04 6.85 7.05 1g0cA1 SER 440 H 0.17 0.48 0.13 -0.55 8.46 8.70 1g0cA1 SER 440 HA 0.24 0.33 0.69 -0.75 4.49 4.99 1g0cA1 SER 440 HB2 0.02 -0.12 0.10 -0.04 3.95 3.91 1g0cA1 SER 440 HB3 0.04 0.04 0.00 -0.04 3.93 3.97 1g0cA1 VAL 441 H 0.30 0.39 0.31 -0.55 8.24 8.69 1g0cA1 VAL 441 HA 0.16 0.35 0.61 -0.75 4.13 4.49 1g0cA1 VAL 441 HB 0.23 0.01 -0.04 -0.04 2.12 2.29 1g0cA1 VAL 441 HG13 0.36 -0.02 -0.13 -0.04 0.97 1.14 1g0cA1 VAL 441 HG23 0.27 -0.01 -0.04 -0.04 0.95 1.14 1g0cA1 HIS 442 H 0.22 0.56 0.27 -0.55 8.41 8.91 1g0cA1 HIS 442 HA 0.06 0.36 0.97 -0.75 4.63 5.26 1g0cA1 HIS 442 HB2 0.13 0.31 0.17 -0.04 3.26 3.83 1g0cA1 HIS 442 HB3 0.12 -0.13 0.01 -0.04 3.20 3.16 1g0cA1 HIS 442 HD2 0.15 0.24 -0.17 -0.04 6.97 7.14 1g0cA1 HIS 442 HE1 -0.00 -0.10 -0.21 -0.04 7.75 7.40 1g0cA1 PHE 443 H -0.37 0.40 0.36 -0.55 8.34 8.17 1g0cA1 PHE 443 HA 0.12 0.15 0.81 -0.75 4.62 4.94 1g0cA1 PHE 443 HB2 -0.56 -0.05 0.02 -0.04 3.15 2.52 1g0cA1 PHE 443 HB3 -0.49 0.08 -0.19 -0.04 3.06 2.42 1g0cA1 PHE 443 HD2 -0.68 -0.03 -0.30 -0.04 7.28 6.22 1g0cA1 PHE 443 HE2 -0.53 0.03 -0.10 -0.04 7.38 6.73 1g0cA1 PHE 443 HZ -1.09 0.07 -0.14 -0.04 7.32 6.12 1g0cA1 TYR 444 H 0.62 0.28 0.19 -0.55 8.29 8.83 1g0cA1 TYR 444 HA -0.01 0.22 0.93 -0.75 4.56 4.94 1g0cA1 TYR 444 HB2 -0.13 -0.09 0.02 -0.04 3.06 2.81 1g0cA1 TYR 444 HB3 -0.13 0.12 -0.30 -0.04 2.98 2.63 1g0cA1 TYR 444 HD2 -0.02 -0.05 -0.38 -0.04 7.15 6.66 1g0cA1 TYR 444 HE2 -0.11 0.04 -0.15 -0.04 6.85 6.59 1g0cA1 THR 445 H 0.10 0.60 0.27 -0.55 8.28 8.70 1g0cA1 THR 445 HA 0.13 0.14 0.36 -0.75 4.39 4.26 1g0cA1 THR 445 HB 0.22 -0.09 0.00 -0.04 4.32 4.41 1g0cA1 THR 445 HG23 0.22 0.04 -0.01 -0.04 1.22 1.44 1g0cA1 GLY 446 H -0.16 0.65 -0.39 -0.55 8.43 7.98 1g0cA1 GLY 446 HA2 -1.70 0.10 0.57 -0.51 4.01 2.47 1g0cA1 GLY 446 HA3 -1.09 -0.06 -0.14 -0.51 4.01 2.22 1g0cA1 SER 447 H -0.25 0.39 -0.25 -0.55 8.46 7.81 1g0cA1 SER 447 HA -0.24 0.23 1.00 -0.75 4.49 4.73 1g0cA1 SER 447 HB2 -0.81 0.10 0.13 -0.04 3.95 3.32 1g0cA1 SER 447 HB3 -0.49 0.06 0.08 -0.04 3.93 3.53 1g0cA1 HIS 448 H -0.05 0.44 0.20 -0.55 8.41 8.46 1g0cA1 HIS 448 HA 0.13 0.13 0.96 -0.75 4.63 5.08 1g0cA1 HIS 448 HB2 0.20 -0.03 0.20 -0.04 3.26 3.59 1g0cA1 HIS 448 HB3 0.28 -0.01 0.13 -0.04 3.20 3.56 1g0cA1 HIS 448 HD2 0.08 0.09 -0.03 -0.04 6.97 7.07 1g0cA1 HIS 448 HE1 0.04 0.02 0.00 -0.04 7.75 7.77 1g0cA1 GLY 449 H 0.15 0.20 0.15 -0.55 8.43 8.38 1g0cA1 GLY 449 HA2 0.10 0.02 0.39 -0.51 4.01 4.01 1g0cA1 GLY 449 HA3 0.04 0.06 0.28 -0.51 4.01 3.89 1g0cA1 ALA 450 H -0.08 0.08 0.18 -0.55 8.40 8.04 1g0cA1 ALA 450 HA -0.69 0.05 0.43 -0.75 4.34 3.37 1g0cA1 ALA 450 HB3 -0.44 0.02 0.04 -0.04 1.41 0.99 1g0cA1 SER 451 H -0.54 0.28 0.20 -0.55 8.46 7.85 1g0cA1 SER 451 HA -0.16 0.12 0.70 -0.75 4.49 4.39 1g0cA1 SER 451 HB2 -0.26 0.01 0.09 -0.04 3.95 3.74 1g0cA1 SER 451 HB3 -0.20 0.09 -0.16 -0.04 3.93 3.62 1g0cA1 HIS 452 H -0.20 0.07 0.14 -0.55 8.41 7.87 1g0cA1 HIS 452 HA -0.21 0.28 0.87 -0.75 4.63 4.81 1g0cA1 HIS 452 HB2 -0.10 0.06 0.08 -0.04 3.26 3.26 1g0cA1 HIS 452 HB3 -0.13 -0.00 -0.07 -0.04 3.20 2.95 1g0cA1 HIS 452 HD2 -0.10 -0.03 0.01 -0.04 6.97 6.80 1g0cA1 HIS 452 HE1 -0.05 0.01 -0.05 -0.04 7.75 7.61 1g0cA1 ILE 453 H -0.55 -0.05 0.09 -0.55 8.25 7.19 1g0cA1 ILE 453 HA -0.29 0.14 0.74 -0.75 4.18 4.02 1g0cA1 ILE 453 HB -0.30 -0.07 0.12 -0.04 1.89 1.61 1g0cA1 ILE 453 HG12 -0.40 0.07 0.00 -0.04 1.49 1.12 1g0cA1 ILE 453 HG13 -0.89 -0.15 0.05 -0.04 1.21 0.18 1g0cA1 ILE 453 HG23 -0.15 0.08 -0.07 -0.04 0.93 0.75 1g0cA1 ILE 453 HD13 -0.15 0.01 0.01 -0.04 0.88 0.71 1g0cA1 GLY 454 H -0.14 0.16 0.06 -0.55 8.43 7.97 1g0cA1 GLY 454 HA2 -0.28 0.02 0.50 -0.51 4.01 3.74 1g0cA1 GLY 454 HA3 -0.11 0.10 0.20 -0.51 4.01 3.69 1g0cA1 TYR 455 H -0.14 0.10 0.06 -0.55 8.29 7.76 1g0cA1 TYR 455 HA -0.01 0.05 0.33 -0.75 4.56 4.17 1g0cA1 TYR 455 HB2 0.16 0.00 0.03 -0.04 3.06 3.22 1g0cA1 TYR 455 HB3 0.04 0.06 0.00 -0.04 2.98 3.05 1g0cA1 TYR 455 HD2 0.04 0.05 -0.04 -0.04 7.15 7.17 1g0cA1 TYR 455 HE2 -0.05 0.03 -0.19 -0.04 6.85 6.59 1g0cA1 PRO 456 HA 0.04 0.01 0.51 -0.51 4.44 4.49 1g0cA1 PRO 456 HB2 0.05 0.02 -0.08 -0.04 2.28 2.24 1g0cA1 PRO 456 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 1g0cA1 PRO 456 HG2 0.04 -0.00 0.05 -0.04 2.03 2.08 1g0cA1 PRO 456 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1g0cA1 PRO 456 HD2 0.16 0.03 0.17 -0.04 3.68 4.00 1g0cA1 PRO 456 HD3 0.08 0.19 0.18 -0.04 3.65 4.06 1g0cA1 GLU 457 H 0.03 0.08 0.13 -0.55 8.60 8.29 1g0cA1 GLU 457 HA 0.03 0.06 0.39 -0.75 4.29 4.01 1g0cA1 GLU 457 HB2 0.01 0.04 0.14 -0.04 2.09 2.24 1g0cA1 GLU 457 HB3 0.01 -0.04 0.14 -0.04 1.99 2.06 1g0cA1 GLU 457 HG2 0.01 0.03 -0.18 -0.04 2.34 2.16 1g0cA1 GLU 457 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 1g0cA1 GLY 458 H 0.06 0.15 0.16 -0.55 8.43 8.25 1g0cA1 GLY 458 HA2 0.04 0.00 0.25 -0.51 4.01 3.80 1g0cA1 GLY 458 HA3 0.02 0.06 0.32 -0.51 4.01 3.91 1g0cA1 THR 459 H 0.08 0.48 -0.16 -0.55 8.28 8.13 1g0cA1 THR 459 HA -0.01 0.05 0.48 -0.75 4.39 4.15 1g0cA1 THR 459 HB -0.02 -0.04 0.03 -0.04 4.32 4.25 1g0cA1 THR 459 HG23 -0.17 0.01 -0.11 -0.04 1.22 0.90 1g0cA1 PRO 460 HA -0.07 0.13 0.57 -0.51 4.44 4.56 1g0cA1 PRO 460 HB2 -0.06 -0.17 0.04 -0.04 2.28 2.05 1g0cA1 PRO 460 HB3 -0.04 0.11 0.13 -0.04 2.02 2.18 1g0cA1 PRO 460 HG2 -0.07 -0.09 0.07 -0.04 2.03 1.90 1g0cA1 PRO 460 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 1g0cA1 PRO 460 HD2 -0.04 0.06 0.27 -0.04 3.68 3.93 1g0cA1 PRO 460 HD3 -0.02 0.32 0.23 -0.04 3.65 4.14 1g0cA1 SER 461 H -0.11 0.16 0.15 -0.55 8.46 8.12 1g0cA1 SER 461 HA -0.31 0.16 0.19 -0.75 4.49 3.78 1g0cA1 SER 461 HB2 -0.16 0.01 0.04 -0.04 3.95 3.80 1g0cA1 SER 461 HB3 -0.16 0.11 0.09 -0.04 3.93 3.94 1g0cA1 SER 462 H -0.09 0.05 -0.32 -0.55 8.46 7.55 1g0cA1 SER 462 HA -0.07 0.08 0.34 -0.75 4.49 4.08 1g0cA1 SER 462 HB2 -0.04 0.03 0.05 -0.04 3.95 3.94 1g0cA1 SER 462 HB3 -0.05 -0.05 0.07 -0.04 3.93 3.87 1g0cA1 GLU 463 H -0.15 0.42 -0.39 -0.55 8.60 7.93 1g0cA1 GLU 463 HA -0.06 0.18 0.82 -0.75 4.29 4.48 1g0cA1 GLU 463 HB2 -0.15 0.11 -0.04 -0.04 2.09 1.97 1g0cA1 GLU 463 HB3 -0.04 -0.04 0.13 -0.04 1.99 1.99 1g0cA1 GLU 463 HG2 -0.03 -0.00 -0.06 -0.04 2.34 2.21 1g0cA1 GLU 463 HG3 -0.07 -0.11 -0.12 -0.04 2.34 2.00 1g0cA1 ARG 464 H -0.24 0.48 -0.30 -0.55 8.46 7.85 1g0cA1 ARG 464 HA -0.45 0.04 0.60 -0.75 4.34 3.78 1g0cA1 ARG 464 HB2 -0.36 0.10 0.17 -0.04 1.90 1.77 1g0cA1 ARG 464 HB3 -0.40 -0.04 0.02 -0.04 1.80 1.34 1g0cA1 ARG 464 HG2 -1.91 -0.02 -0.16 -0.04 1.67 -0.46 1g0cA1 ARG 464 HG3 -0.65 0.12 -0.20 -0.04 1.67 0.91 1g0cA1 ARG 464 HD2 -0.67 -0.07 -0.07 -0.04 3.22 2.37 1g0cA1 ARG 464 HD3 -0.95 -0.00 -0.09 -0.04 3.22 2.13 1g0cA1 SER 465 H 0.10 0.32 0.12 -0.55 8.46 8.46 1g0cA1 SER 465 HA 0.04 0.21 0.75 -0.75 4.49 4.74 1g0cA1 SER 465 HB2 0.06 -0.04 0.03 -0.04 3.95 3.96 1g0cA1 SER 465 HB3 0.03 0.04 -0.09 -0.04 3.93 3.86 1g0cA1 ASN 466 H 0.22 0.10 0.04 -0.55 8.53 8.34 1g0cA1 ASN 466 HA 0.08 0.13 0.67 -0.75 4.76 4.89 1g0cA1 ASN 466 HB2 0.00 0.07 0.08 -0.04 2.88 2.99 1g0cA1 ASN 466 HB3 -0.06 -0.01 0.14 -0.04 2.79 2.81 1g0cA1 ASN 466 HD21 -0.05 0.53 0.01 -0.04 7.03 7.47 1g0cA1 ASN 466 HD22 0.00 -0.02 0.04 -0.04 7.74 7.72 1g0cA1 VAL 467 H 0.12 0.18 0.21 -0.55 8.24 8.20 1g0cA1 VAL 467 HA 0.11 0.21 0.25 -0.75 4.13 3.95 1g0cA1 VAL 467 HB 0.33 -0.07 0.12 -0.04 2.12 2.46 1g0cA1 VAL 467 HG13 0.18 0.06 0.03 -0.04 0.97 1.20 1g0cA1 VAL 467 HG23 -0.10 0.02 0.16 -0.04 0.95 1.00 1g0cA1 MET 468 H 0.01 0.15 -0.11 -0.55 8.47 7.98 1g0cA1 MET 468 HA -0.20 0.12 0.38 -0.75 4.52 4.07 1g0cA1 MET 468 HB2 -1.05 0.04 0.08 -0.04 2.15 1.17 1g0cA1 MET 468 HB3 -0.55 -0.04 0.11 -0.04 2.03 1.50 1g0cA1 MET 468 HG2 -1.09 0.07 -0.11 -0.04 2.63 1.46 1g0cA1 MET 468 HG3 -1.80 0.04 0.06 -0.04 2.56 0.81 1g0cA1 MET 468 HE3 -2.08 0.02 -0.03 -0.04 2.10 -0.03 1g0cA1 ALA 469 H -0.21 0.08 -0.25 -0.55 8.40 7.48 1g0cA1 ALA 469 HA -0.28 0.07 0.28 -0.75 4.34 3.66 1g0cA1 ALA 469 HB3 -0.66 0.02 0.05 -0.04 1.41 0.78 1g0cA1 ASN 470 H 0.07 0.41 -0.35 -0.55 8.53 8.11 1g0cA1 ASN 470 HA 0.24 -0.02 0.42 -0.75 4.76 4.65 1g0cA1 ASN 470 HB2 0.11 0.23 0.14 -0.04 2.88 3.31 1g0cA1 ASN 470 HB3 0.06 -0.19 0.02 -0.04 2.79 2.64 1g0cA1 ASN 470 HD21 0.04 0.08 -0.28 -0.04 7.03 6.84 1g0cA1 ASN 470 HD22 0.05 0.53 0.02 -0.04 7.74 8.30 1g0cA1 VAL 471 H 0.12 0.44 -0.14 -0.55 8.24 8.10 1g0cA1 VAL 471 HA 0.16 0.03 0.41 -0.75 4.13 3.97 1g0cA1 VAL 471 HB 0.28 0.13 0.16 -0.04 2.12 2.65 1g0cA1 VAL 471 HG13 0.24 0.00 -0.14 -0.04 0.97 1.04 1g0cA1 VAL 471 HG23 0.33 0.05 -0.01 -0.04 0.95 1.28 1g0cA1 ARG 472 H 0.06 0.46 -0.06 -0.55 8.46 8.37 1g0cA1 ARG 472 HA 0.05 0.08 0.32 -0.75 4.34 4.04 1g0cA1 ARG 472 HB2 -0.05 0.03 0.10 -0.04 1.90 1.94 1g0cA1 ARG 472 HB3 -0.02 -0.01 -0.04 -0.04 1.80 1.69 1g0cA1 ARG 472 HG2 0.05 0.04 -0.02 -0.04 1.67 1.70 1g0cA1 ARG 472 HG3 -0.09 0.10 -0.02 -0.04 1.67 1.61 1g0cA1 ARG 472 HD2 -0.18 -0.09 -0.19 -0.04 3.22 2.72 1g0cA1 ARG 472 HD3 -0.08 0.02 -0.11 -0.04 3.22 3.01 1g0cA1 TYR 473 H 0.21 0.47 -0.27 -0.55 8.29 8.15 1g0cA1 TYR 473 HA 0.05 0.03 0.40 -0.75 4.56 4.28 1g0cA1 TYR 473 HB2 0.25 -0.02 0.10 -0.04 3.06 3.35 1g0cA1 TYR 473 HB3 0.09 0.07 0.11 -0.04 2.98 3.21 1g0cA1 TYR 473 HD2 0.06 -0.02 -0.18 -0.04 7.15 6.96 1g0cA1 TYR 473 HE2 -0.05 0.06 -0.06 -0.04 6.85 6.75 1g0cA1 ALA 474 H 0.20 0.45 -0.21 -0.55 8.40 8.29 1g0cA1 ALA 474 HA 0.09 -0.01 0.25 -0.75 4.34 3.91 1g0cA1 ALA 474 HB3 0.07 -0.00 -0.11 -0.04 1.41 1.34 1g0cA1 LEU 475 H 0.05 0.50 -0.11 -0.55 8.37 8.26 1g0cA1 LEU 475 HA 0.03 0.23 0.42 -0.75 4.35 4.28 1g0cA1 LEU 475 HB2 0.01 0.01 0.12 -0.04 1.64 1.73 1g0cA1 LEU 475 HB3 0.01 -0.01 0.05 -0.04 1.64 1.65 1g0cA1 LEU 475 HG 0.05 -0.00 0.05 -0.04 1.64 1.70 1g0cA1 LEU 475 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 1g0cA1 LEU 475 HD23 0.05 0.05 0.13 -0.04 0.89 1.07 1g0cA1 ASP 476 H -0.03 0.59 -0.12 -0.55 8.40 8.29 1g0cA1 ASP 476 HA -0.04 0.05 0.48 -0.75 4.63 4.37 1g0cA1 ASP 476 HB2 -0.13 0.04 0.16 -0.04 2.71 2.74 1g0cA1 ASP 476 HB3 -0.11 -0.11 0.08 -0.04 2.70 2.53 1g0cA1 ASN 477 H -0.14 0.45 -0.43 -0.55 8.53 7.87 1g0cA1 ASN 477 HA -0.13 0.11 0.91 -0.75 4.76 4.89 1g0cA1 ASN 477 HB2 -0.30 0.07 0.06 -0.04 2.88 2.67 1g0cA1 ASN 477 HB3 -0.16 -0.02 0.14 -0.04 2.79 2.70 1g0cA1 ASN 477 HD21 -0.92 -0.13 -0.08 -0.04 7.03 5.86 1g0cA1 ASN 477 HD22 -1.19 0.32 0.01 -0.04 7.74 6.83 1g0cA1 GLY 478 H -0.03 0.40 -0.25 -0.55 8.43 8.00 1g0cA1 GLY 478 HA2 0.00 -0.02 0.32 -0.51 4.01 3.80 1g0cA1 GLY 478 HA3 -0.00 0.01 0.16 -0.51 4.01 3.67 1g0cA1 VAL 479 H 0.03 0.43 0.01 -0.55 8.24 8.16 1g0cA1 VAL 479 HA 0.12 0.20 0.96 -0.75 4.13 4.66 1g0cA1 VAL 479 HB 0.38 -0.02 0.09 -0.04 2.12 2.53 1g0cA1 VAL 479 HG13 -0.00 0.03 -0.14 -0.04 0.97 0.81 1g0cA1 VAL 479 HG23 -0.00 0.00 -0.18 -0.04 0.95 0.73 1g0cA1 ALA 480 H 0.16 0.16 0.18 -0.55 8.40 8.36 1g0cA1 ALA 480 HA 0.09 0.32 0.91 -0.75 4.34 4.90 1g0cA1 ALA 480 HB3 0.08 -0.01 -0.03 -0.04 1.41 1.41 1g0cA1 VAL 481 H 0.11 0.31 0.24 -0.55 8.24 8.35 1g0cA1 VAL 481 HA 0.21 0.27 1.00 -0.75 4.13 4.85 1g0cA1 VAL 481 HB 0.12 0.03 0.04 -0.04 2.12 2.27 1g0cA1 VAL 481 HG13 0.21 -0.01 -0.18 -0.04 0.97 0.95 1g0cA1 VAL 481 HG23 0.14 0.01 -0.26 -0.04 0.95 0.80 1g0cA1 PHE 482 H 0.30 0.58 0.15 -0.55 8.34 8.82 1g0cA1 PHE 482 HA 0.14 0.18 0.75 -0.75 4.62 4.94 1g0cA1 PHE 482 HB2 0.07 0.02 -0.33 -0.04 3.15 2.87 1g0cA1 PHE 482 HB3 0.11 -0.10 -0.14 -0.04 3.06 2.89 1g0cA1 PHE 482 HD2 0.10 -0.02 -0.55 -0.04 7.28 6.78 1g0cA1 PHE 482 HE2 0.04 0.03 -0.35 -0.04 7.38 7.06 1g0cA1 PHE 482 HZ 0.01 0.01 -0.30 -0.04 7.32 7.01 1g0cA1 ALA 483 H 0.23 0.64 0.08 -0.55 8.40 8.81 1g0cA1 ALA 483 HA 0.40 0.27 0.75 -0.75 4.34 5.00 1g0cA1 ALA 483 HB3 0.37 0.01 0.11 -0.04 1.41 1.86 1g0cA1 THR 484 H 0.47 0.35 0.12 -0.55 8.28 8.67 1g0cA1 THR 484 HA 0.47 0.06 0.22 -0.75 4.39 4.38 1g0cA1 THR 484 HB 0.18 -0.06 -0.04 -0.04 4.32 4.35 1g0cA1 THR 484 HG23 -0.07 0.04 -0.19 -0.04 1.22 0.96 1g0cA1 GLU 485 H 0.14 0.26 -0.26 -0.55 8.60 8.19 1g0cA1 GLU 485 HA 0.00 0.27 0.54 -0.75 4.29 4.35 1g0cA1 GLU 485 HB2 -0.34 0.04 -0.27 -0.04 2.09 1.48 1g0cA1 GLU 485 HB3 -1.39 -0.04 -0.01 -0.04 1.99 0.50 1g0cA1 GLU 485 HG2 -0.22 -0.02 -0.19 -0.04 2.34 1.87 1g0cA1 GLU 485 HG3 0.12 0.02 -0.03 -0.04 2.34 2.41 1g0cA1 TRP 486 H -0.32 0.47 0.39 -0.55 7.97 7.96 1g0cA1 TRP 486 HA -0.99 0.22 0.75 -0.75 4.62 3.85 1g0cA1 TRP 486 HB2 -2.20 0.02 0.17 -0.04 3.23 1.18 1g0cA1 TRP 486 HB3 -1.33 0.03 -0.07 -0.04 3.23 1.82 1g0cA1 TRP 486 HD1 -0.06 0.09 -0.24 -0.04 7.22 6.98 1g0cA1 TRP 486 HE1 0.12 0.05 -0.33 -0.04 10.20 10.00 1g0cA1 TRP 486 HE3 -0.45 0.09 -0.20 -0.04 7.59 6.99 1g0cA1 TRP 486 HZ2 -0.51 0.09 -0.11 -0.04 7.44 6.87 1g0cA1 TRP 486 HZ3 -0.01 -0.09 -0.19 -0.04 7.13 6.79 1g0cA1 TRP 486 HH2 0.10 0.00 -0.12 -0.04 7.19 7.13 1g0cA1 GLY 487 H -1.00 0.46 0.49 -0.55 8.43 7.83 1g0cA1 GLY 487 HA2 -0.77 0.26 0.98 -0.51 4.01 3.97 1g0cA1 GLY 487 HA3 -0.56 0.01 0.39 -0.51 4.01 3.34 1g0cA1 THR 488 H -0.18 0.29 0.19 -0.55 8.28 8.03 1g0cA1 THR 488 HA 0.19 0.12 0.67 -0.75 4.39 4.62 1g0cA1 THR 488 HB -0.01 -0.12 0.06 -0.04 4.32 4.21 1g0cA1 THR 488 HG23 0.17 0.05 -0.03 -0.04 1.22 1.37 1g0cA1 SER 489 H 0.14 0.07 -0.22 -0.55 8.46 7.90 1g0cA1 SER 489 HA 0.23 0.25 0.60 -0.75 4.49 4.81 1g0cA1 SER 489 HB2 0.09 -0.03 -0.19 -0.04 3.95 3.77 1g0cA1 SER 489 HB3 0.08 -0.05 -0.13 -0.04 3.93 3.79 1g0cA1 GLN 490 H 0.07 0.64 0.03 -0.55 8.47 8.67 1g0cA1 GLN 490 HA -0.23 -0.01 0.48 -0.75 4.36 3.85 1g0cA1 GLN 490 HB2 -0.08 -0.02 -0.06 -0.04 2.15 1.95 1g0cA1 GLN 490 HB3 -0.17 -0.09 0.02 -0.04 2.02 1.75 1g0cA1 GLN 490 HG2 -0.27 0.15 -0.04 -0.04 2.40 2.20 1g0cA1 GLN 490 HG3 0.08 0.05 0.13 -0.04 2.39 2.61 1g0cA1 GLN 490 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 1g0cA1 GLN 490 HE22 -0.08 0.15 0.03 -0.04 7.69 7.75 1g0cA1 ALA 491 H -0.26 0.19 0.05 -0.55 8.40 7.84 1g0cA1 ALA 491 HA -0.83 0.13 0.28 -0.75 4.34 3.16 1g0cA1 ALA 491 HB3 -0.33 0.03 0.09 -0.04 1.41 1.16 1g0cA1 ASN 492 H -0.21 0.05 -0.19 -0.55 8.53 7.64 1g0cA1 ASN 492 HA -0.19 0.14 0.38 -0.75 4.76 4.34 1g0cA1 ASN 492 HB2 -0.08 0.04 0.14 -0.04 2.88 2.93 1g0cA1 ASN 492 HB3 -0.13 0.02 0.06 -0.04 2.79 2.71 1g0cA1 ASN 492 HD21 -0.03 0.06 -0.21 -0.04 7.03 6.82 1g0cA1 ASN 492 HD22 -0.05 -0.12 -0.45 -0.04 7.74 7.08 1g0cA1 GLY 493 H -0.20 0.37 -1.06 -0.55 8.43 6.99 1g0cA1 GLY 493 HA2 -0.08 0.05 0.19 -0.51 4.01 3.66 1g0cA1 GLY 493 HA3 -0.03 0.08 0.01 -0.51 4.01 3.56 1g0cA1 ASP 494 H -0.03 0.16 -0.35 -0.55 8.40 7.63 1g0cA1 ASP 494 HA 0.03 0.08 0.81 -0.75 4.63 4.80 1g0cA1 ASP 494 HB2 -0.01 0.13 -0.02 -0.04 2.71 2.77 1g0cA1 ASP 494 HB3 0.00 -0.07 0.13 -0.04 2.70 2.72 1g0cA1 GLY 495 H 0.01 0.13 0.08 -0.55 8.43 8.11 1g0cA1 GLY 495 HA2 0.02 0.07 0.39 -0.51 4.01 3.97 1g0cA1 GLY 495 HA3 0.15 0.13 0.72 -0.51 4.01 4.50 1g0cA1 GLY 496 H -0.20 0.12 0.11 -0.55 8.43 7.91 1g0cA1 GLY 496 HA2 -0.68 0.10 0.23 -0.51 4.01 3.15 1g0cA1 GLY 496 HA3 -0.61 -0.02 0.20 -0.51 4.01 3.07 1g0cA1 PRO 497 HA -0.19 0.23 0.33 -0.51 4.44 4.31 1g0cA1 PRO 497 HB2 -1.75 -0.02 -0.08 -0.04 2.28 0.39 1g0cA1 PRO 497 HB3 -0.45 0.01 -0.02 -0.04 2.02 1.52 1g0cA1 PRO 497 HG2 -0.16 -0.03 -0.02 -0.04 2.03 1.78 1g0cA1 PRO 497 HG3 -0.14 0.10 0.00 -0.04 2.03 1.95 1g0cA1 PRO 497 HD2 -0.32 0.05 0.14 -0.04 3.68 3.50 1g0cA1 PRO 497 HD3 -0.16 0.17 0.51 -0.04 3.65 4.13 1g0cA1 TYR 498 H 0.02 0.75 0.19 -0.55 8.29 8.70 1g0cA1 TYR 498 HA -0.17 0.12 0.83 -0.75 4.56 4.59 1g0cA1 TYR 498 HB2 -0.02 -0.00 -0.08 -0.04 3.06 2.91 1g0cA1 TYR 498 HB3 -0.01 -0.02 -0.03 -0.04 2.98 2.88 1g0cA1 TYR 498 HD2 -0.05 0.14 -0.05 -0.04 7.15 7.14 1g0cA1 TYR 498 HE2 -0.04 0.00 -0.28 -0.04 6.85 6.48 1g0cA1 PHE 499 H -0.26 0.29 -0.04 -0.55 8.34 7.79 1g0cA1 PHE 499 HA -0.36 0.12 0.44 -0.75 4.62 4.07 1g0cA1 PHE 499 HB2 -0.13 0.01 0.08 -0.04 3.15 3.07 1g0cA1 PHE 499 HB3 -0.35 0.08 -0.05 -0.04 3.06 2.70 1g0cA1 PHE 499 HD2 -0.53 0.00 -0.08 -0.04 7.28 6.62 1g0cA1 PHE 499 HE2 -0.12 0.02 -0.07 -0.04 7.38 7.17 1g0cA1 PHE 499 HZ -0.04 0.00 -0.44 -0.04 7.32 6.81 1g0cA1 ASP 500 H 0.10 0.14 0.05 -0.55 8.40 8.14 1g0cA1 ASP 500 HA 0.10 0.14 0.48 -0.75 4.63 4.60 1g0cA1 ASP 500 HB2 0.06 0.06 0.07 -0.04 2.71 2.86 1g0cA1 ASP 500 HB3 0.08 0.06 0.12 -0.04 2.70 2.91 1g0cA1 GLU 501 H 0.13 0.06 -0.38 -0.55 8.60 7.87 1g0cA1 GLU 501 HA 0.10 0.09 0.38 -0.75 4.29 4.11 1g0cA1 GLU 501 HB2 0.26 0.04 0.01 -0.04 2.09 2.37 1g0cA1 GLU 501 HB3 0.13 -0.01 0.07 -0.04 1.99 2.13 1g0cA1 GLU 501 HG2 0.22 0.05 -0.02 -0.04 2.34 2.54 1g0cA1 GLU 501 HG3 0.13 0.28 0.05 -0.04 2.34 2.76 1g0cA1 ALA 502 H 0.18 0.34 -0.08 -0.55 8.40 8.29 1g0cA1 ALA 502 HA 0.20 -0.00 0.45 -0.75 4.34 4.23 1g0cA1 ALA 502 HB3 0.25 0.02 0.10 -0.04 1.41 1.74 1g0cA1 ASP 503 H 0.16 0.59 -0.15 -0.55 8.40 8.45 1g0cA1 ASP 503 HA 0.12 0.05 0.48 -0.75 4.63 4.52 1g0cA1 ASP 503 HB2 0.10 0.14 0.20 -0.04 2.71 3.10 1g0cA1 ASP 503 HB3 0.07 -0.01 -0.03 -0.04 2.70 2.69 1g0cA1 VAL 504 H 0.07 0.42 -0.10 -0.55 8.24 8.08 1g0cA1 VAL 504 HA -0.01 0.03 0.37 -0.75 4.13 3.77 1g0cA1 VAL 504 HB -0.05 0.06 0.21 -0.04 2.12 2.30 1g0cA1 VAL 504 HG13 -0.19 -0.02 -0.07 -0.04 0.97 0.66 1g0cA1 VAL 504 HG23 -0.01 0.05 0.06 -0.04 0.95 1.01 1g0cA1 TRP 505 H 0.17 0.67 0.01 -0.55 7.97 8.28 1g0cA1 TRP 505 HA -0.19 -0.02 0.43 -0.75 4.62 4.09 1g0cA1 TRP 505 HB2 -0.18 0.09 0.19 -0.04 3.23 3.28 1g0cA1 TRP 505 HB3 -0.49 0.01 -0.04 -0.04 3.23 2.67 1g0cA1 TRP 505 HD1 -0.08 0.02 -0.05 -0.04 7.22 7.07 1g0cA1 TRP 505 HE1 -0.09 0.53 0.04 -0.04 10.20 10.65 1g0cA1 TRP 505 HE3 -0.68 0.04 -0.03 -0.04 7.59 6.88 1g0cA1 TRP 505 HZ2 -0.13 -0.07 -0.16 -0.04 7.44 7.03 1g0cA1 TRP 505 HZ3 -0.22 0.07 -0.10 -0.04 7.13 6.84 1g0cA1 TRP 505 HH2 -0.19 -0.02 -0.30 -0.04 7.19 6.64 1g0cA1 LEU 506 H -0.03 0.72 -0.06 -0.55 8.37 8.45 1g0cA1 LEU 506 HA -0.28 0.00 0.34 -0.75 4.35 3.67 1g0cA1 LEU 506 HB2 -0.12 0.06 0.11 -0.04 1.64 1.65 1g0cA1 LEU 506 HB3 -0.20 0.04 0.02 -0.04 1.64 1.46 1g0cA1 LEU 506 HG -0.59 0.05 0.02 -0.04 1.64 1.08 1g0cA1 LEU 506 HD13 -0.35 -0.00 -0.09 -0.04 0.93 0.45 1g0cA1 LEU 506 HD23 -1.75 -0.01 -0.09 -0.04 0.89 -1.00 1g0cA1 ASN 507 H 0.01 0.64 -0.09 -0.55 8.53 8.55 1g0cA1 ASN 507 HA 0.02 0.03 0.45 -0.75 4.76 4.50 1g0cA1 ASN 507 HB2 0.02 0.10 0.18 -0.04 2.88 3.14 1g0cA1 ASN 507 HB3 0.02 -0.06 0.04 -0.04 2.79 2.74 1g0cA1 ASN 507 HD21 0.03 -0.09 -0.06 -0.04 7.03 6.86 1g0cA1 ASN 507 HD22 0.02 -0.09 -0.14 -0.04 7.74 7.49 1g0cA1 PHE 508 H 0.12 0.51 -0.19 -0.55 8.34 8.23 1g0cA1 PHE 508 HA 0.05 -0.00 0.39 -0.75 4.62 4.30 1g0cA1 PHE 508 HB2 -0.22 -0.05 0.10 -0.04 3.15 2.94 1g0cA1 PHE 508 HB3 -0.19 0.18 0.22 -0.04 3.06 3.23 1g0cA1 PHE 508 HD2 -0.07 0.01 -0.03 -0.04 7.28 7.15 1g0cA1 PHE 508 HE2 -0.24 -0.02 -0.05 -0.04 7.38 7.03 1g0cA1 PHE 508 HZ -0.24 -0.04 -0.08 -0.04 7.32 6.92 1g0cA1 LEU 509 H 0.08 0.53 -0.01 -0.55 8.37 8.43 1g0cA1 LEU 509 HA -0.16 -0.02 0.41 -0.75 4.35 3.84 1g0cA1 LEU 509 HB2 -0.03 0.03 0.19 -0.04 1.64 1.78 1g0cA1 LEU 509 HB3 0.17 0.16 0.02 -0.04 1.64 1.94 1g0cA1 LEU 509 HG 0.19 0.05 -0.07 -0.04 1.64 1.77 1g0cA1 LEU 509 HD13 0.32 -0.01 -0.06 -0.04 0.93 1.14 1g0cA1 LEU 509 HD23 -0.08 -0.02 -0.12 -0.04 0.89 0.62 1g0cA1 ASN 510 H 0.04 0.69 -0.10 -0.55 8.53 8.61 1g0cA1 ASN 510 HA 0.07 0.02 0.21 -0.75 4.76 4.32 1g0cA1 ASN 510 HB2 0.04 0.01 0.18 -0.04 2.88 3.07 1g0cA1 ASN 510 HB3 0.05 -0.03 0.04 -0.04 2.79 2.81 1g0cA1 ASN 510 HD21 0.27 -0.04 -0.05 -0.04 7.03 7.16 1g0cA1 ASN 510 HD22 0.10 -0.09 -0.11 -0.04 7.74 7.59 1g0cA1 LYS 511 H -0.08 0.59 -0.13 -0.55 8.42 8.25 1g0cA1 LYS 511 HA -0.15 -0.03 0.33 -0.75 4.32 3.71 1g0cA1 LYS 511 HB2 -0.12 0.04 0.13 -0.04 1.87 1.88 1g0cA1 LYS 511 HB3 -0.38 0.09 0.08 -0.04 1.79 1.53 1g0cA1 LYS 511 HG2 -0.42 0.02 -0.02 -0.04 1.46 0.99 1g0cA1 LYS 511 HG3 -0.16 -0.07 0.05 -0.04 1.46 1.24 1g0cA1 LYS 511 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.54 1g0cA1 LYS 511 HD3 -0.26 0.03 -0.06 -0.04 1.68 1.34 1g0cA1 LYS 511 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1g0cA1 LYS 511 HE3 -0.11 0.01 -0.01 -0.04 2.99 2.84 1g0cA1 HIS 512 H -0.21 0.40 -0.40 -0.55 8.41 7.66 1g0cA1 HIS 512 HA -0.11 0.14 0.83 -0.75 4.63 4.74 1g0cA1 HIS 512 HB2 -0.41 0.04 0.04 -0.04 3.26 2.90 1g0cA1 HIS 512 HB3 -0.19 -0.05 0.13 -0.04 3.20 3.05 1g0cA1 HIS 512 HD2 -0.08 0.01 -0.03 -0.04 6.97 6.83 1g0cA1 HIS 512 HE1 0.06 -0.09 -0.02 -0.04 7.75 7.65 1g0cA1 ASN 513 H -0.08 0.37 -0.36 -0.55 8.53 7.92 1g0cA1 ASN 513 HA -0.04 0.03 0.24 -0.75 4.76 4.24 1g0cA1 ASN 513 HB2 -0.04 -0.01 -0.11 -0.04 2.88 2.67 1g0cA1 ASN 513 HB3 -0.03 0.06 -0.08 -0.04 2.79 2.70 1g0cA1 ASN 513 HD21 -0.04 0.20 0.13 -0.04 7.03 7.27 1g0cA1 ASN 513 HD22 -0.03 -0.12 0.14 -0.04 7.74 7.70 1g0cA1 ILE 514 H -0.00 0.51 -0.11 -0.55 8.25 8.10 1g0cA1 ILE 514 HA -0.05 0.17 0.99 -0.75 4.18 4.53 1g0cA1 ILE 514 HB 0.03 -0.09 0.12 -0.04 1.89 1.91 1g0cA1 ILE 514 HG12 0.02 0.05 0.01 -0.04 1.49 1.53 1g0cA1 ILE 514 HG13 -0.02 0.21 -0.33 -0.04 1.21 1.03 1g0cA1 ILE 514 HG23 0.11 0.05 -0.12 -0.04 0.93 0.93 1g0cA1 ILE 514 HD13 -0.08 -0.04 -0.07 -0.04 0.88 0.64 1g0cA1 SER 515 H -0.35 0.17 0.15 -0.55 8.46 7.88 1g0cA1 SER 515 HA -0.29 0.24 0.68 -0.75 4.49 4.36 1g0cA1 SER 515 HB2 -2.00 -0.07 0.04 -0.04 3.95 1.88 1g0cA1 SER 515 HB3 -0.86 0.06 0.01 -0.04 3.93 3.10 1g0cA1 TRP 516 H -0.24 0.71 0.27 -0.55 7.97 8.17 1g0cA1 TRP 516 HA 0.19 0.35 0.79 -0.75 4.62 5.20 1g0cA1 TRP 516 HB2 0.26 -0.07 -0.10 -0.04 3.23 3.28 1g0cA1 TRP 516 HB3 0.06 0.04 -0.27 -0.04 3.23 3.01 1g0cA1 TRP 516 HD1 -0.03 0.24 -0.11 -0.04 7.22 7.27 1g0cA1 TRP 516 HE1 -0.01 0.04 -0.05 -0.04 10.20 10.14 1g0cA1 TRP 516 HE3 0.60 -0.03 -0.40 -0.04 7.59 7.73 1g0cA1 TRP 516 HZ2 0.04 0.17 -0.12 -0.04 7.44 7.49 1g0cA1 TRP 516 HZ3 0.37 -0.04 -0.08 -0.04 7.13 7.34 1g0cA1 TRP 516 HH2 0.15 -0.00 -0.35 -0.04 7.19 6.96 1g0cA1 ALA 517 H 0.59 0.49 0.04 -0.55 8.40 8.97 1g0cA1 ALA 517 HA 0.37 0.29 0.69 -0.75 4.34 4.94 1g0cA1 ALA 517 HB3 0.26 0.05 -0.23 -0.04 1.41 1.45 1g0cA1 ASN 518 H 0.30 0.57 0.31 -0.55 8.53 9.16 1g0cA1 ASN 518 HA -0.92 0.19 0.96 -0.75 4.76 4.24 1g0cA1 ASN 518 HB2 -0.14 0.03 0.04 -0.04 2.88 2.77 1g0cA1 ASN 518 HB3 0.03 -0.00 0.11 -0.04 2.79 2.88 1g0cA1 ASN 518 HD21 -0.96 -0.17 0.06 -0.04 7.03 5.91 1g0cA1 ASN 518 HD22 -2.95 0.01 -0.04 -0.04 7.74 4.71 1g0cA1 TRP 519 H -0.40 0.70 0.41 -0.55 7.97 8.14 1g0cA1 TRP 519 HA -0.12 0.10 0.74 -0.75 4.62 4.59 1g0cA1 TRP 519 HB2 -0.14 0.02 0.00 -0.04 3.23 3.06 1g0cA1 TRP 519 HB3 -0.19 -0.05 0.05 -0.04 3.23 2.99 1g0cA1 TRP 519 HD1 0.07 -0.07 -0.24 -0.04 7.22 6.94 1g0cA1 TRP 519 HE1 -0.00 -0.05 -0.12 -0.04 10.20 9.98 1g0cA1 TRP 519 HE3 0.01 0.05 -0.07 -0.04 7.59 7.54 1g0cA1 TRP 519 HZ2 -0.52 -0.07 -0.05 -0.04 7.44 6.76 1g0cA1 TRP 519 HZ3 -0.08 -0.00 -0.10 -0.04 7.13 6.91 1g0cA1 TRP 519 HH2 -0.08 -0.11 -0.12 -0.04 7.19 6.84 1g0cA1 SER 520 H -0.29 0.35 0.14 -0.55 8.46 8.12 1g0cA1 SER 520 HA -0.39 0.31 0.48 -0.75 4.49 4.13 1g0cA1 SER 520 HB2 -0.97 0.09 -0.36 -0.04 3.95 2.66 1g0cA1 SER 520 HB3 -2.51 -0.02 -0.05 -0.04 3.93 1.32 1g0cA1 LEU 521 H -0.30 0.65 0.22 -0.55 8.37 8.40 1g0cA1 LEU 521 HA -0.18 0.11 0.58 -0.75 4.35 4.09 1g0cA1 LEU 521 HB2 -0.12 0.03 0.26 -0.04 1.64 1.78 1g0cA1 LEU 521 HB3 0.02 -0.04 0.27 -0.04 1.64 1.85 1g0cA1 LEU 521 HG -0.04 0.03 -0.00 -0.04 1.64 1.59 1g0cA1 LEU 521 HD13 -0.34 0.01 -0.07 -0.04 0.93 0.49 1g0cA1 LEU 521 HD23 -0.14 0.03 -0.26 -0.04 0.89 0.49 1g0cA1 THR 522 H -0.22 0.37 0.24 -0.55 8.28 8.12 1g0cA1 THR 522 HA -0.29 0.19 0.84 -0.75 4.39 4.37 1g0cA1 THR 522 HB -0.67 -0.01 -0.18 -0.04 4.32 3.41 1g0cA1 THR 522 HG23 -0.37 0.05 -0.07 -0.04 1.22 0.79 1g0cA1 ASN 523 H -0.26 0.14 0.11 -0.55 8.53 7.97 1g0cA1 ASN 523 HA 0.02 0.35 0.64 -0.75 4.76 5.02 1g0cA1 ASN 523 HB2 0.04 0.06 0.11 -0.04 2.88 3.05 1g0cA1 ASN 523 HB3 0.02 0.07 -0.03 -0.04 2.79 2.81 1g0cA1 ASN 523 HD21 0.08 -0.11 -0.02 -0.04 7.03 6.94 1g0cA1 ASN 523 HD22 0.02 0.62 0.01 -0.04 7.74 8.34 1g0cA1 LYS 524 H -0.50 -0.09 -0.06 -0.55 8.42 7.22 1g0cA1 LYS 524 HA -0.04 0.07 0.54 -0.75 4.32 4.14 1g0cA1 LYS 524 HB2 -0.52 -0.02 0.08 -0.04 1.87 1.37 1g0cA1 LYS 524 HB3 -0.33 -0.03 -0.05 -0.04 1.79 1.34 1g0cA1 LYS 524 HG2 -0.05 0.04 -0.25 -0.04 1.46 1.16 1g0cA1 LYS 524 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1g0cA1 LYS 524 HD2 -0.08 -0.02 -0.04 -0.04 1.69 1.51 1g0cA1 LYS 524 HD3 -0.05 -0.03 -0.12 -0.04 1.68 1.45 1g0cA1 LYS 524 HE2 -0.01 0.04 -0.10 -0.04 2.99 2.88 1g0cA1 LYS 524 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.89 1g0cA1 ASN 525 H -0.00 0.12 0.08 -0.55 8.53 8.18 1g0cA1 ASN 525 HA -0.02 0.21 0.62 -0.75 4.76 4.82 1g0cA1 ASN 525 HB2 0.03 0.06 0.14 -0.04 2.88 3.07 1g0cA1 ASN 525 HB3 0.01 -0.05 0.26 -0.04 2.79 2.97 1g0cA1 ASN 525 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.95 1g0cA1 ASN 525 HD22 0.01 0.01 0.09 -0.04 7.74 7.81 1g0cA1 GLU 526 H -0.04 0.63 0.08 -0.55 8.60 8.72 1g0cA1 GLU 526 HA -0.00 0.12 0.58 -0.75 4.29 4.23 1g0cA1 GLU 526 HB2 0.04 0.06 0.00 -0.04 2.09 2.15 1g0cA1 GLU 526 HB3 0.02 0.07 -0.13 -0.04 1.99 1.91 1g0cA1 GLU 526 HG2 -0.05 0.00 -0.27 -0.04 2.34 1.98 1g0cA1 GLU 526 HG3 0.03 -0.15 -0.20 -0.04 2.34 1.97 1g0cA1 ILE 527 H 0.01 0.15 0.19 -0.55 8.25 8.05 1g0cA1 ILE 527 HA -0.02 0.09 0.09 -0.75 4.18 3.58 1g0cA1 ILE 527 HB 0.02 -0.01 0.23 -0.04 1.89 2.10 1g0cA1 ILE 527 HG12 -0.01 -0.06 0.09 -0.04 1.49 1.47 1g0cA1 ILE 527 HG13 -0.01 -0.12 -0.09 -0.04 1.21 0.94 1g0cA1 ILE 527 HG23 -0.03 0.08 -0.25 -0.04 0.93 0.68 1g0cA1 ILE 527 HD13 -0.05 0.05 -0.14 -0.04 0.88 0.71 1g0cA1 SER 528 H 0.07 0.24 -0.03 -0.55 8.46 8.19 1g0cA1 SER 528 HA 0.01 -0.04 0.40 -0.75 4.49 4.10 1g0cA1 SER 528 HB2 0.20 0.29 0.09 -0.04 3.95 4.50 1g0cA1 SER 528 HB3 0.22 -0.15 0.10 -0.04 3.93 4.05 1g0cA1 GLY 529 H -0.03 0.27 -0.35 -0.55 8.43 7.78 1g0cA1 GLY 529 HA2 -0.18 -0.09 0.54 -0.51 4.01 3.77 1g0cA1 GLY 529 HA3 -0.12 0.11 0.34 -0.51 4.01 3.83 1g0cA1 ALA 530 H -0.29 0.29 0.54 -0.55 8.40 8.39 1g0cA1 ALA 530 HA -0.23 -0.04 0.69 -0.75 4.34 4.00 1g0cA1 ALA 530 HB3 -0.60 -0.01 0.12 -0.04 1.41 0.88 1g0cA1 PHE 531 H -0.16 0.51 0.12 -0.55 8.34 8.26 1g0cA1 PHE 531 HA -0.12 0.20 0.98 -0.75 4.62 4.93 1g0cA1 PHE 531 HB2 -0.18 -0.06 -0.17 -0.04 3.15 2.69 1g0cA1 PHE 531 HB3 -0.16 0.07 0.01 -0.04 3.06 2.94 1g0cA1 PHE 531 HD2 -0.39 0.04 -0.25 -0.04 7.28 6.64 1g0cA1 PHE 531 HE2 -1.21 -0.02 -0.12 -0.04 7.38 5.99 1g0cA1 PHE 531 HZ -1.67 0.04 -0.09 -0.04 7.32 5.56 1g0cA1 THR 532 H 0.12 0.58 0.01 -0.55 8.28 8.44 1g0cA1 THR 532 HA 0.03 0.02 0.39 -0.75 4.39 4.08 1g0cA1 THR 532 HB 0.08 -0.09 0.14 -0.04 4.32 4.41 1g0cA1 THR 532 HG23 0.04 0.02 -0.09 -0.04 1.22 1.15 1g0cA1 PRO 533 HA 0.06 0.17 0.70 -0.51 4.44 4.86 1g0cA1 PRO 533 HB2 0.04 -0.00 -0.04 -0.04 2.28 2.23 1g0cA1 PRO 533 HB3 0.00 0.17 -0.34 -0.04 2.02 1.81 1g0cA1 PRO 533 HG2 -0.01 -0.01 -0.20 -0.04 2.03 1.76 1g0cA1 PRO 533 HG3 -0.01 -0.05 -0.03 -0.04 2.03 1.90 1g0cA1 PRO 533 HD2 0.00 0.04 0.14 -0.04 3.68 3.83 1g0cA1 PRO 533 HD3 0.00 0.23 0.16 -0.04 3.65 4.00 1g0cA1 PHE 534 H 0.20 0.11 0.10 -0.55 8.34 8.20 1g0cA1 PHE 534 HA 0.01 0.26 0.36 -0.75 4.62 4.50 1g0cA1 PHE 534 HB2 0.01 -0.12 0.14 -0.04 3.15 3.14 1g0cA1 PHE 534 HB3 0.01 -0.04 0.15 -0.04 3.06 3.14 1g0cA1 PHE 534 HD2 0.01 -0.03 0.01 -0.04 7.28 7.23 1g0cA1 PHE 534 HE2 0.00 0.01 -0.04 -0.04 7.38 7.32 1g0cA1 PHE 534 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1g0cA1 GLU 535 H -0.57 0.70 0.16 -0.55 8.60 8.34 1g0cA1 GLU 535 HA -0.35 0.08 0.66 -0.75 4.29 3.93 1g0cA1 GLU 535 HB2 -0.14 0.14 -0.23 -0.04 2.09 1.82 1g0cA1 GLU 535 HB3 -0.18 -0.11 0.15 -0.04 1.99 1.80 1g0cA1 GLU 535 HG2 -0.16 -0.06 0.01 -0.04 2.34 2.10 1g0cA1 GLU 535 HG3 -0.09 0.06 0.00 -0.04 2.34 2.27 1g0cA1 LEU 536 H -0.54 0.16 0.07 -0.55 8.37 7.51 1g0cA1 LEU 536 HA -0.53 0.08 0.22 -0.75 4.35 3.37 1g0cA1 LEU 536 HB2 0.01 0.01 0.13 -0.04 1.64 1.74 1g0cA1 LEU 536 HB3 -0.09 -0.07 0.14 -0.04 1.64 1.58 1g0cA1 LEU 536 HG -0.00 0.06 -0.25 -0.04 1.64 1.40 1g0cA1 LEU 536 HD13 0.18 0.01 0.00 -0.04 0.93 1.07 1g0cA1 LEU 536 HD23 0.04 -0.00 -0.00 -0.04 0.89 0.88 1g0cA1 GLY 537 H -0.13 0.01 -0.07 -0.55 8.43 7.69 1g0cA1 GLY 537 HA2 -0.05 0.09 0.46 -0.51 4.01 4.00 1g0cA1 GLY 537 HA3 -0.06 -0.02 0.32 -0.51 4.01 3.74 1g0cA1 ARG 538 H -0.15 0.17 -0.11 -0.55 8.46 7.81 1g0cA1 ARG 538 HA -0.05 0.25 1.00 -0.75 4.34 4.79 1g0cA1 ARG 538 HB2 -0.07 -0.14 0.02 -0.04 1.90 1.67 1g0cA1 ARG 538 HB3 -0.06 0.04 -0.06 -0.04 1.80 1.69 1g0cA1 ARG 538 HG2 -0.03 0.05 -0.03 -0.04 1.67 1.63 1g0cA1 ARG 538 HG3 -0.03 -0.06 -0.04 -0.04 1.67 1.50 1g0cA1 ARG 538 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1g0cA1 ARG 538 HD3 -0.02 0.02 0.00 -0.04 3.22 3.18 1g0cA1 THR 539 H -0.19 0.43 0.26 -0.55 8.28 8.24 1g0cA1 THR 539 HA -0.01 0.17 0.99 -0.75 4.39 4.78 1g0cA1 THR 539 HB 0.01 0.23 -0.06 -0.04 4.32 4.46 1g0cA1 THR 539 HG23 -0.01 -0.02 -0.18 -0.04 1.22 0.98 1g0cA1 ASP 540 H 0.06 0.18 0.12 -0.55 8.40 8.22 1g0cA1 ASP 540 HA 0.34 0.08 0.90 -0.75 4.63 5.19 1g0cA1 ASP 540 HB2 0.10 0.01 0.04 -0.04 2.71 2.81 1g0cA1 ASP 540 HB3 0.13 0.03 0.02 -0.04 2.70 2.84 1g0cA1 ALA 541 H 0.20 0.02 0.01 -0.55 8.40 8.08 1g0cA1 ALA 541 HA 0.10 0.30 0.18 -0.75 4.34 4.16 1g0cA1 ALA 541 HB3 0.11 -0.04 0.07 -0.04 1.41 1.50 1g0cA1 THR 542 H 0.08 0.58 0.20 -0.55 8.28 8.59 1g0cA1 THR 542 HA 0.09 0.00 0.58 -0.75 4.39 4.31 1g0cA1 THR 542 HB 0.03 -0.09 0.07 -0.04 4.32 4.29 1g0cA1 THR 542 HG23 0.03 0.02 -0.16 -0.04 1.22 1.06 1g0cA1 ASP 543 H 0.09 0.13 0.14 -0.55 8.40 8.21 1g0cA1 ASP 543 HA 0.03 0.01 0.55 -0.75 4.63 4.47 1g0cA1 ASP 543 HB2 0.05 0.03 0.12 -0.04 2.71 2.87 1g0cA1 ASP 543 HB3 0.08 0.09 0.11 -0.04 2.70 2.93 1g0cA1 LEU 544 H 0.01 0.12 0.07 -0.55 8.37 8.02 1g0cA1 LEU 544 HA -0.15 0.13 0.17 -0.75 4.35 3.74 1g0cA1 LEU 544 HB2 0.03 -0.03 -0.14 -0.04 1.64 1.46 1g0cA1 LEU 544 HB3 0.02 0.01 -0.07 -0.04 1.64 1.56 1g0cA1 LEU 544 HG -0.01 0.04 -0.01 -0.04 1.64 1.62 1g0cA1 LEU 544 HD13 0.10 -0.04 0.00 -0.04 0.93 0.95 1g0cA1 LEU 544 HD23 -0.35 -0.01 -0.24 -0.04 0.89 0.25 1g0cA1 ASP 545 H 0.06 0.06 -0.51 -0.55 8.40 7.46 1g0cA1 ASP 545 HA -0.02 0.12 0.72 -0.75 4.63 4.70 1g0cA1 ASP 545 HB2 0.00 0.09 -0.00 -0.04 2.71 2.76 1g0cA1 ASP 545 HB3 -0.01 -0.01 0.09 -0.04 2.70 2.74 1g0cA1 PRO 546 HA -0.31 0.14 0.38 -0.51 4.44 4.13 1g0cA1 PRO 546 HB2 -0.69 0.09 -0.25 -0.04 2.28 1.40 1g0cA1 PRO 546 HB3 -2.38 0.03 -0.23 -0.04 2.02 -0.60 1g0cA1 PRO 546 HG2 -0.51 0.06 -0.29 -0.04 2.03 1.26 1g0cA1 PRO 546 HG3 -1.18 0.15 -0.35 -0.04 2.03 0.61 1g0cA1 PRO 546 HD2 -0.32 -0.13 -0.04 -0.04 3.68 3.15 1g0cA1 PRO 546 HD3 -0.68 0.26 -0.12 -0.04 3.65 3.06 1g0cA1 GLY 547 H -0.16 -0.04 -0.51 -0.55 8.43 7.18 1g0cA1 GLY 547 HA2 -0.08 0.02 0.25 -0.51 4.01 3.70 1g0cA1 GLY 547 HA3 -0.08 0.13 0.38 -0.51 4.01 3.94 1g0cA1 ALA 548 H -0.05 0.16 0.15 -0.55 8.40 8.11 1g0cA1 ALA 548 HA -0.06 0.07 0.25 -0.75 4.34 3.85 1g0cA1 ALA 548 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 1g0cA1 ASN 549 H -0.06 0.08 -0.24 -0.55 8.53 7.76 1g0cA1 ASN 549 HA -0.04 0.14 0.55 -0.75 4.76 4.66 1g0cA1 ASN 549 HB2 -0.02 0.04 0.08 -0.04 2.88 2.94 1g0cA1 ASN 549 HB3 -0.02 -0.06 0.07 -0.04 2.79 2.73 1g0cA1 ASN 549 HD21 -0.01 0.03 0.01 -0.04 7.03 7.03 1g0cA1 ASN 549 HD22 -0.00 -0.04 0.00 -0.04 7.74 7.65 1g0cA1 GLN 550 H -0.14 0.44 -0.43 -0.55 8.47 7.80 1g0cA1 GLN 550 HA -0.28 -0.03 0.16 -0.75 4.36 3.45 1g0cA1 GLN 550 HB2 -0.08 0.14 -0.26 -0.04 2.15 1.90 1g0cA1 GLN 550 HB3 -0.13 -0.05 0.12 -0.04 2.02 1.91 1g0cA1 GLN 550 HG2 -0.15 -0.14 0.05 -0.04 2.40 2.12 1g0cA1 GLN 550 HG3 -0.11 0.05 -0.18 -0.04 2.39 2.10 1g0cA1 GLN 550 HE21 -0.04 0.00 -0.05 -0.04 6.97 6.84 1g0cA1 GLN 550 HE22 -0.08 -0.15 -0.08 -0.04 7.69 7.35 1g0cA1 VAL 551 H -0.17 0.22 -0.30 -0.55 8.24 7.44 1g0cA1 VAL 551 HA 0.05 0.14 0.63 -0.75 4.13 4.20 1g0cA1 VAL 551 HB 0.02 -0.09 -0.12 -0.04 2.12 1.89 1g0cA1 VAL 551 HG13 0.14 -0.02 -0.22 -0.04 0.97 0.82 1g0cA1 VAL 551 HG23 0.05 0.05 -0.13 -0.04 0.95 0.88 1g0cA1 TRP 552 H 0.59 0.21 0.03 -0.55 7.97 8.26 1g0cA1 TRP 552 HA 0.11 0.13 0.87 -0.75 4.62 4.98 1g0cA1 TRP 552 HB2 0.42 0.02 0.01 -0.04 3.23 3.64 1g0cA1 TRP 552 HB3 0.25 0.02 -0.08 -0.04 3.23 3.38 1g0cA1 TRP 552 HD1 0.01 -0.04 -0.04 -0.04 7.22 7.10 1g0cA1 TRP 552 HE1 -0.32 0.32 -0.20 -0.04 10.20 9.96 1g0cA1 TRP 552 HE3 0.58 0.02 -0.08 -0.04 7.59 8.06 1g0cA1 TRP 552 HZ2 -0.30 0.14 -0.10 -0.04 7.44 7.14 1g0cA1 TRP 552 HZ3 -0.56 0.05 -0.11 -0.04 7.13 6.47 1g0cA1 TRP 552 HH2 -0.17 0.02 0.01 -0.04 7.19 7.01 1g0cA1 ALA 553 H 0.24 0.10 0.02 -0.55 8.40 8.21 1g0cA1 ALA 553 HA 0.13 0.16 0.39 -0.75 4.34 4.27 1g0cA1 ALA 553 HB3 0.11 -0.00 0.06 -0.04 1.41 1.53 1g0cA1 PRO 554 HA 0.05 0.13 0.28 -0.51 4.44 4.40 1g0cA1 PRO 554 HB2 0.03 -0.02 0.09 -0.04 2.28 2.33 1g0cA1 PRO 554 HB3 0.01 0.05 0.12 -0.04 2.02 2.15 1g0cA1 PRO 554 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 1g0cA1 PRO 554 HG3 0.03 0.13 0.11 -0.04 2.03 2.25 1g0cA1 PRO 554 HD2 0.06 0.05 0.18 -0.04 3.68 3.92 1g0cA1 PRO 554 HD3 0.07 0.16 0.24 -0.04 3.65 4.08 1g0cA1 GLU 555 H 0.07 0.07 -0.23 -0.55 8.60 7.97 1g0cA1 GLU 555 HA 0.05 0.17 0.37 -0.75 4.29 4.12 1g0cA1 GLU 555 HB2 0.04 0.06 0.08 -0.04 2.09 2.23 1g0cA1 GLU 555 HB3 0.04 -0.04 0.03 -0.04 1.99 1.98 1g0cA1 GLU 555 HG2 0.07 0.04 -0.28 -0.04 2.34 2.13 1g0cA1 GLU 555 HG3 0.05 0.03 -0.05 -0.04 2.34 2.32 1g0cA1 GLU 556 H 0.14 0.38 -0.40 -0.55 8.60 8.17 1g0cA1 GLU 556 HA 0.12 0.12 0.72 -0.75 4.29 4.50 1g0cA1 GLU 556 HB2 0.29 0.16 -0.00 -0.04 2.09 2.50 1g0cA1 GLU 556 HB3 0.25 -0.07 0.10 -0.04 1.99 2.23 1g0cA1 GLU 556 HG2 0.14 0.05 -0.01 -0.04 2.34 2.47 1g0cA1 GLU 556 HG3 0.14 -0.09 -0.08 -0.04 2.34 2.28 1g0cA1 LEU 557 H 0.11 0.35 -0.29 -0.55 8.37 7.99 1g0cA1 LEU 557 HA 0.02 0.12 0.87 -0.75 4.35 4.60 1g0cA1 LEU 557 HB2 0.04 0.14 0.12 -0.04 1.64 1.90 1g0cA1 LEU 557 HB3 -0.05 -0.04 -0.01 -0.04 1.64 1.50 1g0cA1 LEU 557 HG -0.10 -0.03 -0.12 -0.04 1.64 1.35 1g0cA1 LEU 557 HD13 0.34 0.01 -0.22 -0.04 0.93 1.02 1g0cA1 LEU 557 HD23 -0.13 0.00 -0.14 -0.04 0.89 0.59 1g0cA1 SER 558 H -0.08 0.48 -0.02 -0.55 8.46 8.30 1g0cA1 SER 558 HA 0.02 0.16 0.50 -0.75 4.49 4.42 1g0cA1 SER 558 HB2 -0.01 -0.09 0.03 -0.04 3.95 3.85 1g0cA1 SER 558 HB3 -0.03 0.16 -0.47 -0.04 3.93 3.55 1g0cA1 LEU 559 H 0.05 0.17 0.10 -0.55 8.37 8.13 1g0cA1 LEU 559 HA 0.16 0.10 0.34 -0.75 4.35 4.19 1g0cA1 LEU 559 HB2 0.08 -0.01 0.18 -0.04 1.64 1.85 1g0cA1 LEU 559 HB3 0.32 -0.01 0.02 -0.04 1.64 1.93 1g0cA1 LEU 559 HG 0.07 0.02 0.08 -0.04 1.64 1.76 1g0cA1 LEU 559 HD13 0.02 0.00 0.04 -0.04 0.93 0.96 1g0cA1 LEU 559 HD23 0.18 0.00 0.02 -0.04 0.89 1.05 1g0cA1 SER 560 H 0.08 0.20 -0.09 -0.55 8.46 8.10 1g0cA1 SER 560 HA 0.33 -0.02 0.36 -0.75 4.49 4.40 1g0cA1 SER 560 HB2 0.02 0.06 0.11 -0.04 3.95 4.09 1g0cA1 SER 560 HB3 -0.02 0.25 0.01 -0.04 3.93 4.13 1g0cA1 GLY 561 H -0.05 0.14 -0.18 -0.55 8.43 7.80 1g0cA1 GLY 561 HA2 -0.07 -0.01 0.32 -0.51 4.01 3.73 1g0cA1 GLY 561 HA3 -0.17 0.32 0.45 -0.51 4.01 4.11 1g0cA1 GLU 562 H -0.03 0.58 -0.24 -0.55 8.60 8.37 1g0cA1 GLU 562 HA -0.20 0.04 0.39 -0.75 4.29 3.77 1g0cA1 GLU 562 HB2 -0.01 0.12 0.03 -0.04 2.09 2.18 1g0cA1 GLU 562 HB3 0.07 0.06 0.09 -0.04 1.99 2.18 1g0cA1 GLU 562 HG2 0.08 -0.03 -0.17 -0.04 2.34 2.18 1g0cA1 GLU 562 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 1g0cA1 TYR 563 H 0.07 0.46 -0.15 -0.55 8.29 8.12 1g0cA1 TYR 563 HA -0.36 0.01 0.40 -0.75 4.56 3.86 1g0cA1 TYR 563 HB2 -1.16 -0.04 0.08 -0.04 3.06 1.89 1g0cA1 TYR 563 HB3 -0.27 0.13 0.17 -0.04 2.98 2.97 1g0cA1 TYR 563 HD2 -1.14 0.02 -0.11 -0.04 7.15 5.88 1g0cA1 TYR 563 HE2 -0.10 -0.00 -0.10 -0.04 6.85 6.61 1g0cA1 VAL 564 H 0.06 0.61 -0.04 -0.55 8.24 8.32 1g0cA1 VAL 564 HA 0.07 -0.00 0.37 -0.75 4.13 3.81 1g0cA1 VAL 564 HB 0.07 0.07 0.08 -0.04 2.12 2.30 1g0cA1 VAL 564 HG13 0.33 -0.00 -0.10 -0.04 0.97 1.15 1g0cA1 VAL 564 HG23 0.14 0.01 -0.02 -0.04 0.95 1.04 1g0cA1 ARG 565 H -0.39 0.65 -0.13 -0.55 8.46 8.04 1g0cA1 ARG 565 HA -0.29 0.03 0.34 -0.75 4.34 3.66 1g0cA1 ARG 565 HB2 -2.23 -0.04 0.10 -0.04 1.90 -0.31 1g0cA1 ARG 565 HB3 -0.70 0.09 0.15 -0.04 1.80 1.30 1g0cA1 ARG 565 HG2 -0.45 0.03 -0.21 -0.04 1.67 1.01 1g0cA1 ARG 565 HG3 -1.08 -0.00 0.07 -0.04 1.67 0.62 1g0cA1 ARG 565 HD2 -1.41 -0.07 -0.06 -0.04 3.22 1.64 1g0cA1 ARG 565 HD3 -0.54 -0.04 -0.03 -0.04 3.22 2.57 1g0cA1 ALA 566 H -0.22 0.36 -0.26 -0.55 8.40 7.73 1g0cA1 ALA 566 HA -0.09 0.02 0.33 -0.75 4.34 3.84 1g0cA1 ALA 566 HB3 -0.09 0.04 -0.02 -0.04 1.41 1.29 1g0cA1 ARG 567 H -0.19 0.38 -0.19 -0.55 8.46 7.91 1g0cA1 ARG 567 HA -0.00 0.05 0.44 -0.75 4.34 4.06 1g0cA1 ARG 567 HB2 0.04 0.04 0.13 -0.04 1.90 2.07 1g0cA1 ARG 567 HB3 0.12 -0.04 0.01 -0.04 1.80 1.84 1g0cA1 ARG 567 HG2 -0.86 0.14 -0.00 -0.04 1.67 0.90 1g0cA1 ARG 567 HG3 -0.81 -0.14 -0.09 -0.04 1.67 0.59 1g0cA1 ARG 567 HD2 -0.11 -0.01 -0.03 -0.04 3.22 3.03 1g0cA1 ARG 567 HD3 -0.16 0.11 -0.09 -0.04 3.22 3.04 1g0cA1 ILE 568 H 0.18 0.51 -0.11 -0.55 8.25 8.28 1g0cA1 ILE 568 HA 0.02 -0.03 0.45 -0.75 4.18 3.87 1g0cA1 ILE 568 HB 0.19 0.14 0.14 -0.04 1.89 2.32 1g0cA1 ILE 568 HG12 0.02 -0.10 -0.10 -0.04 1.49 1.28 1g0cA1 ILE 568 HG13 0.47 0.10 -0.04 -0.04 1.21 1.70 1g0cA1 ILE 568 HG23 0.02 -0.01 -0.31 -0.04 0.93 0.59 1g0cA1 ILE 568 HD13 0.42 -0.05 -0.18 -0.04 0.88 1.03 1g0cA1 LYS 569 H 0.04 0.52 0.04 -0.55 8.42 8.47 1g0cA1 LYS 569 HA 0.04 0.14 0.47 -0.75 4.32 4.21 1g0cA1 LYS 569 HB2 -0.02 -0.03 0.16 -0.04 1.87 1.94 1g0cA1 LYS 569 HB3 0.01 -0.14 -0.08 -0.04 1.79 1.54 1g0cA1 LYS 569 HG2 0.05 0.00 -0.17 -0.04 1.46 1.31 1g0cA1 LYS 569 HG3 0.04 0.21 0.03 -0.04 1.46 1.71 1g0cA1 LYS 569 HD2 -0.01 0.14 0.11 -0.04 1.69 1.89 1g0cA1 LYS 569 HD3 -0.04 -0.16 -0.01 -0.04 1.68 1.42 1g0cA1 LYS 569 HE2 0.01 -0.17 0.01 -0.04 2.99 2.80 1g0cA1 LYS 569 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1g0cA1 GLY 570 H 0.04 0.23 -0.50 -0.55 8.43 7.66 1g0cA1 GLY 570 HA2 0.04 -0.03 0.25 -0.51 4.01 3.76 1g0cA1 GLY 570 HA3 0.03 0.07 0.45 -0.51 4.01 4.05 1g0cA1 ILE 571 H -0.01 0.28 -0.05 -0.55 8.25 7.93 1g0cA1 ILE 571 HA 0.00 0.13 0.80 -0.75 4.18 4.35 1g0cA1 ILE 571 HB -0.01 -0.13 0.13 -0.04 1.89 1.84 1g0cA1 ILE 571 HG12 -0.03 0.07 0.06 -0.04 1.49 1.54 1g0cA1 ILE 571 HG13 -0.02 0.07 -0.20 -0.04 1.21 1.01 1g0cA1 ILE 571 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.82 1g0cA1 ILE 571 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.77 1g0cA1 GLU 572 H 0.00 0.06 0.10 -0.55 8.60 8.21 1g0cA1 GLU 572 HA 0.02 0.07 0.45 -0.75 4.29 4.08 1g0cA1 GLU 572 HB2 0.00 -0.00 0.09 -0.04 2.09 2.14 1g0cA1 GLU 572 HB3 -0.01 -0.02 -0.05 -0.04 1.99 1.87 1g0cA1 GLU 572 HG2 0.02 0.04 -0.05 -0.04 2.34 2.31 1g0cA1 GLU 572 HG3 0.02 -0.00 0.03 -0.04 2.34 2.34 1g0cA1 TYR 573 H 0.12 0.11 0.11 -0.55 8.29 8.07 1g0cA1 TYR 573 HA -0.09 0.13 0.60 -0.75 4.56 4.44 1g0cA1 TYR 573 HB2 -0.11 0.08 0.04 -0.04 3.06 3.04 1g0cA1 TYR 573 HB3 -0.02 -0.05 0.17 -0.04 2.98 3.03 1g0cA1 TYR 573 HD2 -0.06 0.04 -0.04 -0.04 7.15 7.05 1g0cA1 TYR 573 HE2 -0.11 -0.04 -0.11 -0.04 6.85 6.55 1g0cA1 THR 574 H -0.14 0.24 -0.03 -0.55 8.28 7.80 1g0cA1 THR 574 HA -0.26 0.17 0.81 -0.75 4.39 4.36 1g0cA1 THR 574 HB -0.10 -0.02 0.04 -0.04 4.32 4.21 1g0cA1 THR 574 HG23 -0.06 -0.01 -0.33 -0.04 1.22 0.78 1g0cA1 PRO 575 HA -0.16 0.03 0.45 -0.51 4.44 4.25 1g0cA1 PRO 575 HB2 -0.09 0.10 -0.04 -0.04 2.28 2.21 1g0cA1 PRO 575 HB3 -0.26 -0.01 0.02 -0.04 2.02 1.73 1g0cA1 PRO 575 HG2 -0.23 0.02 0.01 -0.04 2.03 1.79 1g0cA1 PRO 575 HG3 -0.45 -0.01 -0.01 -0.04 2.03 1.52 1g0cA1 PRO 575 HD2 -0.46 0.14 0.07 -0.04 3.68 3.38 1g0cA1 PRO 575 HD3 -1.64 0.09 -0.24 -0.04 3.65 1.82 1g0cA1 ILE 576 H -0.05 0.09 0.12 -0.55 8.25 7.87 1g0cA1 ILE 576 HA -0.04 0.09 0.44 -0.75 4.18 3.92 1g0cA1 ILE 576 HB -0.01 0.00 -0.03 -0.04 1.89 1.82 1g0cA1 ILE 576 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 1g0cA1 ILE 576 HG13 0.00 -0.06 -0.38 -0.04 1.21 0.74 1g0cA1 ILE 576 HG23 -0.01 0.01 0.03 -0.04 0.93 0.91 1g0cA1 ILE 576 HD13 0.02 0.01 -0.23 -0.04 0.88 0.64 1g0cA1 ASP 577 H -0.02 0.14 0.13 -0.55 8.40 8.10 1g0cA1 ASP 577 HA -0.01 0.12 0.56 -0.75 4.63 4.54 1g0cA1 ASP 577 HB2 -0.02 0.11 0.12 -0.04 2.71 2.88 1g0cA1 ASP 577 HB3 -0.01 -0.11 0.22 -0.04 2.70 2.77 1g0cA1 ARG 578 H 0.00 0.21 0.11 -0.55 8.46 8.23 1g0cA1 ARG 578 HA 0.01 0.15 0.27 -0.75 4.34 4.01 1g0cA1 ARG 578 HB2 0.01 -0.04 0.01 -0.04 1.90 1.85 1g0cA1 ARG 578 HB3 0.01 0.04 0.09 -0.04 1.80 1.89 1g0cA1 ARG 578 HG2 0.02 0.11 -0.04 -0.04 1.67 1.72 1g0cA1 ARG 578 HG3 0.03 -0.04 -0.00 -0.04 1.67 1.61 1g0cA1 ARG 578 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 1g0cA1 ARG 578 HD3 0.02 -0.01 -0.17 -0.04 3.22 3.01 1g0cA1 THR 579 H -0.00 -0.04 -0.35 -0.55 8.28 7.34 1g0cA1 THR 579 HA -0.00 0.13 0.72 -0.75 4.39 4.49 1g0cA1 THR 579 HB -0.00 0.03 0.03 -0.04 4.32 4.33 1g0cA1 THR 579 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.15 1g0cA1 LYS 580 H -0.00 0.00 -0.13 -0.55 8.42 7.74 1g0cA1 LYS 580 HA 0.00 0.15 0.14 -0.75 4.32 3.85