============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. PHE 3 1.000 -5.273 59.347 21.252 -99.200 -91.000 PHE 5 1.000 -2.481 59.273 13.091 -99.200 -91.000 TYR 6 0.840 0.093 66.458 15.155 -99.200 -91.000 TYR 17 0.840 -12.238 68.623 4.326 -99.200 -91.000 HIS 23 0.900 5.306 70.704 3.232 -99.200 -91.000 PHE 32 1.000 6.713 71.432 15.263 -99.200 -91.000 PHE 41 1.000 17.262 56.288 11.473 -99.200 -91.000 TYR 43 0.840 12.376 51.943 -0.657 -99.200 -91.000 PHE 45 1.000 16.913 59.209 2.371 -99.200 -91.000 TRP 49 1.040 10.970 68.261 -1.697 -99.200 -91.000 TRP6 49 1.020 10.591 66.916 0.199 -99.200 -91.000 TYR 54 0.840 16.531 69.716 7.537 -99.200 -91.000 PHE 58 1.000 16.875 75.836 12.647 -99.200 -91.000 HIS 67 0.900 22.006 54.932 1.924 -99.200 -91.000 HIS 76 0.900 20.588 59.278 -8.471 -99.200 -91.000 HIS 78 0.900 27.632 57.562 -0.721 -99.200 -91.000 TYR 84 0.840 22.739 69.976 -0.974 -99.200 -91.000 PHE 98 1.000 13.564 39.838 -4.433 -99.200 -91.000 HIS 101 0.900 16.567 52.511 6.575 -99.200 -91.000 HIS 102 0.900 8.567 50.917 3.522 -99.200 -91.000 TYR 110 0.840 14.273 70.277 18.028 -99.200 -91.000 HIS 119 0.900 8.255 60.589 8.271 -99.200 -91.000 HIS 125 0.900 6.180 68.255 -4.825 -99.200 -91.000 TRP 128 1.040 6.879 64.603 2.643 -99.200 -91.000 TRP6 128 1.020 6.609 64.849 4.984 -99.200 -91.000 HIS 129 0.900 1.385 68.423 -4.888 -99.200 -91.000 TRP 136 1.040 3.827 59.613 18.300 -99.200 -91.000 TRP6 136 1.020 6.023 59.349 19.154 -99.200 -91.000 TYR 141 0.840 11.096 62.207 23.811 -99.200 -91.000 HIS 149 0.900 23.150 59.937 40.749 -99.200 -91.000 HIS 157 0.900 9.392 48.745 29.726 -99.200 -91.000 PHE 158 1.000 9.584 55.927 21.500 -99.200 -91.000 TYR 165 0.840 14.673 50.586 14.089 -99.200 -91.000 TYR 169 0.840 19.247 50.908 11.475 -99.200 -91.000 TRP 177 1.040 22.113 60.718 15.259 -99.200 -91.000 TRP6 177 1.020 20.895 62.607 15.975 -99.200 -91.000 HIS 182 0.900 22.308 55.045 26.122 -99.200 -91.000 HIS 184 0.900 18.623 64.663 24.758 -99.200 -91.000 TYR 192 0.840 3.442 49.819 25.257 -99.200 -91.000 PHE 201 1.000 15.448 38.880 14.197 -99.200 -91.000 TRP 209 1.040 13.965 42.234 16.207 -99.200 -91.000 TRP6 209 1.020 14.461 44.491 16.672 -99.200 -91.000 HIS 211 0.900 3.737 37.648 12.845 -99.200 -91.000 PHE 212 1.000 5.899 34.932 16.557 -99.200 -91.000 HIS 221 0.900 2.415 46.241 28.278 -99.200 -91.000 TRP 227 1.040 -14.566 43.781 20.241 -99.200 -91.000 TRP6 227 1.020 -13.886 45.893 21.059 -99.200 -91.000 PHE 233 1.000 -2.834 46.325 2.613 -99.200 -91.000 TRP 246 1.040 2.804 35.556 6.925 -99.200 -91.000 TRP6 246 1.020 1.939 37.727 6.546 -99.200 -91.000 PHE 251 1.000 -0.727 40.685 9.294 -99.200 -91.000 TYR 263 0.840 -14.430 44.848 7.820 -99.200 -91.000 TYR 266 0.840 -3.707 47.972 -3.034 -99.200 -91.000 TYR 279 0.840 -5.434 55.798 -14.927 -99.200 -91.000 TYR 287 0.840 -1.322 43.223 -5.358 -99.200 -91.000 TRP 297 1.040 -5.084 33.629 -1.726 -99.200 -91.000 TRP6 297 1.020 -4.751 34.719 0.348 -99.200 -91.000 HIS 299 0.900 -6.334 40.429 -5.528 -99.200 -91.000 TYR 301 0.840 -9.669 37.600 3.365 -99.200 -91.000 PHE 302 1.000 -6.645 43.709 -1.371 -99.200 -91.000 HIS 303 0.900 -13.377 45.446 3.101 -99.200 -91.000 TRP 305 1.040 -8.163 56.578 0.578 -99.200 -91.000 TRP6 305 1.020 -7.204 56.154 2.700 -99.200 -91.000 HIS 318 0.900 4.087 56.027 1.085 -99.200 -91.000 TYR 322 0.840 -1.037 47.009 9.422 -99.200 -91.000 PHE 329 1.000 -16.208 48.357 11.640 -99.200 -91.000 TRP 334 1.040 -4.944 46.414 19.015 -99.200 -91.000 TRP6 334 1.020 -3.979 46.251 16.856 -99.200 -91.000 PHE 335 1.000 -4.771 54.173 13.997 -99.200 -91.000 TRP 347 1.040 3.202 43.523 9.073 -99.200 -91.000 TRP6 347 1.020 3.198 44.451 11.245 -99.200 -91.000 TYR 362 0.840 17.503 47.781 8.723 -99.200 -91.000 PHE 368 1.000 -0.883 56.417 18.460 -99.200 -91.000 PHE 378 1.000 -6.729 54.736 22.684 -99.200 -91.000 PHE 384 1.000 -7.646 63.139 11.289 -99.200 -91.000 PHE 387 1.000 -5.678 57.024 17.112 -99.200 -91.000 TYR 391 0.840 -8.414 53.998 7.767 -99.200 -91.000 TYR 398 0.840 -11.132 46.324 -4.026 -99.200 -91.000 TRP 405 1.040 -2.191 51.041 -8.756 -99.200 -91.000 TRP6 405 1.020 -2.798 52.061 -10.796 -99.200 -91.000 TRP 407 1.040 4.014 48.425 -9.772 -99.200 -91.000 TRP6 407 1.020 5.848 49.832 -9.277 -99.200 -91.000 TYR 411 0.840 -4.778 49.921 -14.499 -99.200 -91.000 HIS 418 0.900 -4.347 65.786 -13.002 -99.200 -91.000 TRP 422 1.040 -0.223 53.144 -14.953 -99.200 -91.000 TRP6 422 1.020 1.207 54.713 -13.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rfiA1 ASN 162 HA -0.12 0.01 0.28 -0.75 4.76 4.18 1rfiA1 ASN 162 HB2 -0.07 0.02 0.10 -0.04 2.88 2.89 1rfiA1 ASN 162 HB3 -0.04 0.01 0.13 -0.04 2.79 2.85 1rfiA1 ASN 162 HD21 -0.30 0.03 0.04 -0.04 7.03 6.76 1rfiA1 ASN 162 HD22 -0.12 0.06 0.04 -0.04 7.74 7.68 1rfiA1 PRO 163 HA -0.10 0.13 0.43 -0.51 4.44 4.39 1rfiA1 PRO 163 HB2 -0.37 0.03 0.01 -0.04 2.28 1.90 1rfiA1 PRO 163 HB3 -0.21 0.02 0.10 -0.04 2.02 1.89 1rfiA1 PRO 163 HG2 -1.75 -0.00 -0.01 -0.04 2.03 0.23 1rfiA1 PRO 163 HG3 -0.51 0.09 0.06 -0.04 2.03 1.63 1rfiA1 PRO 163 HD2 -0.35 0.04 0.20 -0.04 3.68 3.54 1rfiA1 PRO 163 HD3 -0.22 0.17 0.19 -0.04 3.65 3.75 1rfiA1 PHE 164 H -0.22 0.05 -0.24 -0.55 8.34 7.38 1rfiA1 PHE 164 HA 0.26 0.15 0.36 -0.75 4.62 4.64 1rfiA1 PHE 164 HB2 -0.31 -0.01 0.07 -0.04 3.15 2.86 1rfiA1 PHE 164 HB3 -0.39 -0.01 -0.04 -0.04 3.06 2.58 1rfiA1 PHE 164 HD2 -0.19 0.03 -0.09 -0.04 7.28 6.99 1rfiA1 PHE 164 HE2 -0.50 0.04 -0.28 -0.04 7.38 6.59 1rfiA1 PHE 164 HZ -0.62 0.02 -0.26 -0.04 7.32 6.41 1rfiA1 GLN 165 H 0.03 0.08 -0.11 -0.55 8.47 7.93 1rfiA1 GLN 165 HA -0.11 0.03 0.25 -0.75 4.36 3.78 1rfiA1 GLN 165 HB2 0.17 0.15 -0.03 -0.04 2.15 2.39 1rfiA1 GLN 165 HB3 0.08 -0.03 0.26 -0.04 2.02 2.29 1rfiA1 GLN 165 HG2 0.08 0.05 -0.30 -0.04 2.40 2.18 1rfiA1 GLN 165 HG3 0.01 0.02 -0.08 -0.04 2.39 2.30 1rfiA1 GLN 165 HE21 0.05 -0.10 0.03 -0.04 6.97 6.91 1rfiA1 GLN 165 HE22 0.01 0.47 0.08 -0.04 7.69 8.21 1rfiA1 PHE 166 H 0.02 0.01 -0.27 -0.55 8.34 7.55 1rfiA1 PHE 166 HA 0.32 0.30 0.97 -0.75 4.62 5.46 1rfiA1 PHE 166 HB2 0.07 0.03 -0.06 -0.04 3.15 3.14 1rfiA1 PHE 166 HB3 -0.41 -0.06 0.06 -0.04 3.06 2.60 1rfiA1 PHE 166 HD2 0.03 0.03 -0.07 -0.04 7.28 7.23 1rfiA1 PHE 166 HE2 0.28 0.00 -0.06 -0.04 7.38 7.56 1rfiA1 PHE 166 HZ 0.34 -0.07 -0.09 -0.04 7.32 7.46 1rfiA1 TYR 167 H -0.01 0.80 0.39 -0.55 8.29 8.92 1rfiA1 TYR 167 HA -0.11 0.20 0.95 -0.75 4.56 4.85 1rfiA1 TYR 167 HB2 -0.01 -0.10 -0.04 -0.04 3.06 2.86 1rfiA1 TYR 167 HB3 -0.00 0.10 0.07 -0.04 2.98 3.10 1rfiA1 TYR 167 HD2 0.04 0.19 -0.14 -0.04 7.15 7.19 1rfiA1 TYR 167 HE2 0.01 0.02 -0.07 -0.04 6.85 6.78 1rfiA1 LEU 168 H 0.07 0.22 0.18 -0.55 8.37 8.29 1rfiA1 LEU 168 HA -0.09 0.28 1.05 -0.75 4.35 4.82 1rfiA1 LEU 168 HB2 -0.06 0.00 0.07 -0.04 1.64 1.60 1rfiA1 LEU 168 HB3 -0.09 0.06 0.16 -0.04 1.64 1.73 1rfiA1 LEU 168 HG -0.30 -0.02 -0.04 -0.04 1.64 1.25 1rfiA1 LEU 168 HD13 -0.64 -0.00 0.01 -0.04 0.93 0.26 1rfiA1 LEU 168 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 1rfiA1 THR 169 H -0.05 0.22 0.18 -0.55 8.28 8.09 1rfiA1 THR 169 HA 0.09 0.33 0.79 -0.75 4.39 4.85 1rfiA1 THR 169 HB 0.10 0.05 0.14 -0.04 4.32 4.57 1rfiA1 THR 169 HG23 -0.37 -0.02 -0.08 -0.04 1.22 0.71 1rfiA1 ARG 170 H 0.19 0.23 -0.14 -0.55 8.46 8.19 1rfiA1 ARG 170 HA 0.09 0.05 0.42 -0.75 4.34 4.15 1rfiA1 ARG 170 HB2 0.15 -0.01 -0.18 -0.04 1.90 1.82 1rfiA1 ARG 170 HB3 0.27 -0.05 -0.02 -0.04 1.80 1.96 1rfiA1 ARG 170 HG2 0.09 0.02 -0.37 -0.04 1.67 1.38 1rfiA1 ARG 170 HG3 0.07 0.03 -0.07 -0.04 1.67 1.67 1rfiA1 ARG 170 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.13 1rfiA1 ARG 170 HD3 0.05 -0.04 -0.06 -0.04 3.22 3.13 1rfiA1 VAL 171 H 0.05 0.14 0.06 -0.55 8.24 7.95 1rfiA1 VAL 171 HA -0.00 0.40 0.94 -0.75 4.13 4.71 1rfiA1 VAL 171 HB 0.00 -0.07 -0.00 -0.04 2.12 2.01 1rfiA1 VAL 171 HG13 -0.06 -0.04 -0.23 -0.04 0.97 0.60 1rfiA1 VAL 171 HG23 -0.02 0.05 -0.26 -0.04 0.95 0.68 1rfiA1 SER 172 H -0.11 0.67 0.20 -0.55 8.46 8.67 1rfiA1 SER 172 HA 0.01 0.02 0.60 -0.75 4.49 4.36 1rfiA1 SER 172 HB2 -0.47 -0.01 0.03 -0.04 3.95 3.46 1rfiA1 SER 172 HB3 0.03 -0.04 -0.01 -0.04 3.93 3.86 1rfiA1 GLY 173 H 0.01 0.15 0.19 -0.55 8.43 8.24 1rfiA1 GLY 173 HA2 0.01 -0.04 0.29 -0.51 4.01 3.76 1rfiA1 GLY 173 HA3 -0.02 0.15 0.54 -0.51 4.01 4.17 1rfiA1 VAL 174 H 0.02 0.25 -0.09 -0.55 8.24 7.88 1rfiA1 VAL 174 HA 0.05 0.16 0.76 -0.75 4.13 4.34 1rfiA1 VAL 174 HB 0.11 -0.07 0.16 -0.04 2.12 2.28 1rfiA1 VAL 174 HG13 -0.03 0.04 -0.14 -0.04 0.97 0.79 1rfiA1 VAL 174 HG23 0.09 0.09 -0.16 -0.04 0.95 0.92 1rfiA1 LYS 175 H 0.20 0.12 0.12 -0.55 8.42 8.32 1rfiA1 LYS 175 HA 0.04 0.14 0.48 -0.75 4.32 4.22 1rfiA1 LYS 175 HB2 0.04 -0.01 0.14 -0.04 1.87 2.00 1rfiA1 LYS 175 HB3 -0.04 -0.03 0.08 -0.04 1.79 1.76 1rfiA1 LYS 175 HG2 0.05 0.04 0.04 -0.04 1.46 1.55 1rfiA1 LYS 175 HG3 0.12 0.02 0.09 -0.04 1.46 1.66 1rfiA1 LYS 175 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 1rfiA1 LYS 175 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 1rfiA1 LYS 175 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1rfiA1 LYS 175 HE3 0.05 0.02 0.02 -0.04 2.99 3.03 1rfiA1 PRO 176 HA 0.03 0.13 0.32 -0.51 4.44 4.40 1rfiA1 PRO 176 HB2 -0.01 0.05 -0.02 -0.04 2.28 2.26 1rfiA1 PRO 176 HB3 0.01 0.07 0.12 -0.04 2.02 2.17 1rfiA1 PRO 176 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1rfiA1 PRO 176 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 1rfiA1 PRO 176 HD2 -0.00 0.05 0.25 -0.04 3.68 3.94 1rfiA1 PRO 176 HD3 0.02 0.21 0.23 -0.04 3.65 4.06 1rfiA1 LYS 177 H -0.10 0.06 -0.36 -0.55 8.42 7.46 1rfiA1 LYS 177 HA -0.07 0.10 0.52 -0.75 4.32 4.11 1rfiA1 LYS 177 HB2 -0.20 0.05 0.06 -0.04 1.87 1.74 1rfiA1 LYS 177 HB3 -0.15 -0.02 0.07 -0.04 1.79 1.65 1rfiA1 LYS 177 HG2 -0.34 -0.10 -0.03 -0.04 1.46 0.95 1rfiA1 LYS 177 HG3 -0.94 0.10 -0.18 -0.04 1.46 0.41 1rfiA1 LYS 177 HD2 -0.37 0.05 -0.07 -0.04 1.69 1.26 1rfiA1 LYS 177 HD3 -0.21 -0.02 -0.02 -0.04 1.68 1.40 1rfiA1 LYS 177 HE2 -0.52 -0.03 -0.02 -0.04 2.99 2.38 1rfiA1 LYS 177 HE3 -0.33 0.04 -0.04 -0.04 2.99 2.62 1rfiA1 TYR 178 H -0.05 0.56 -0.16 -0.55 8.29 8.09 1rfiA1 TYR 178 HA 0.03 0.12 0.57 -0.75 4.56 4.52 1rfiA1 TYR 178 HB2 0.00 0.05 0.04 -0.04 3.06 3.11 1rfiA1 TYR 178 HB3 -0.01 0.18 0.10 -0.04 2.98 3.21 1rfiA1 TYR 178 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.08 1rfiA1 TYR 178 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.76 1rfiA1 ASN 179 H 0.07 0.26 -0.44 -0.55 8.53 7.87 1rfiA1 ASN 179 HA 0.09 0.21 0.82 -0.75 4.76 5.13 1rfiA1 ASN 179 HB2 0.06 0.01 0.05 -0.04 2.88 2.96 1rfiA1 ASN 179 HB3 0.06 -0.02 0.07 -0.04 2.79 2.86 1rfiA1 ASN 179 HD21 0.05 0.59 0.06 -0.04 7.03 7.69 1rfiA1 ASN 179 HD22 0.05 -0.07 -0.05 -0.04 7.74 7.63 1rfiA1 SER 180 H 0.05 0.23 -0.28 -0.55 8.46 7.92 1rfiA1 SER 180 HA 0.04 0.02 0.30 -0.75 4.49 4.09 1rfiA1 SER 180 HB2 0.02 -0.03 0.03 -0.04 3.95 3.94 1rfiA1 SER 180 HB3 0.00 -0.06 0.15 -0.04 3.93 3.99 1rfiA1 GLY 181 H 0.10 0.12 -0.16 -0.55 8.43 7.95 1rfiA1 GLY 181 HA2 0.12 0.15 0.72 -0.51 4.01 4.50 1rfiA1 GLY 181 HA3 0.13 0.00 0.33 -0.51 4.01 3.96 1rfiA1 ALA 182 H 0.11 0.49 -0.63 -0.55 8.40 7.83 1rfiA1 ALA 182 HA 0.16 0.21 0.79 -0.75 4.34 4.74 1rfiA1 ALA 182 HB3 0.09 0.00 -0.25 -0.04 1.41 1.21 1rfiA1 LEU 183 H 0.10 0.69 0.28 -0.55 8.37 8.90 1rfiA1 LEU 183 HA 0.06 0.18 1.01 -0.75 4.35 4.84 1rfiA1 LEU 183 HB2 0.02 -0.02 -0.06 -0.04 1.64 1.53 1rfiA1 LEU 183 HB3 -0.06 -0.01 -0.11 -0.04 1.64 1.42 1rfiA1 LEU 183 HG -0.13 0.06 -0.31 -0.04 1.64 1.23 1rfiA1 LEU 183 HD13 -0.57 -0.00 -0.16 -0.04 0.93 0.15 1rfiA1 LEU 183 HD23 -0.08 0.03 -0.15 -0.04 0.89 0.64 1rfiA1 HIS 184 H 0.14 0.17 0.19 -0.55 8.41 8.37 1rfiA1 HIS 184 HA 0.27 0.23 0.92 -0.75 4.63 5.29 1rfiA1 HIS 184 HB2 0.08 0.10 0.09 -0.04 3.26 3.49 1rfiA1 HIS 184 HB3 -0.01 -0.09 0.11 -0.04 3.20 3.17 1rfiA1 HIS 184 HD2 0.22 0.21 0.13 -0.04 6.97 7.49 1rfiA1 HIS 184 HE1 -0.04 0.05 -0.01 -0.04 7.75 7.70 1rfiA1 ILE 185 H -0.92 0.22 0.11 -0.55 8.25 7.12 1rfiA1 ILE 185 HA -0.49 0.09 0.36 -0.75 4.18 3.39 1rfiA1 ILE 185 HB -2.62 0.04 0.04 -0.04 1.89 -0.69 1rfiA1 ILE 185 HG12 -0.71 0.08 -0.30 -0.04 1.49 0.52 1rfiA1 ILE 185 HG13 -0.65 0.01 -0.05 -0.04 1.21 0.47 1rfiA1 ILE 185 HG23 -1.19 0.01 -0.02 -0.04 0.93 -0.30 1rfiA1 ILE 185 HD13 -0.70 0.01 -0.12 -0.04 0.88 0.02 1rfiA1 LYS 186 H -0.06 0.04 -0.19 -0.55 8.42 7.66 1rfiA1 LYS 186 HA -0.23 0.36 0.47 -0.75 4.32 4.17 1rfiA1 LYS 186 HB2 0.16 -0.12 0.03 -0.04 1.87 1.91 1rfiA1 LYS 186 HB3 -0.05 0.01 -0.08 -0.04 1.79 1.63 1rfiA1 LYS 186 HG2 -0.13 0.22 0.03 -0.04 1.46 1.54 1rfiA1 LYS 186 HG3 -0.14 -0.08 0.05 -0.04 1.46 1.25 1rfiA1 LYS 186 HD2 -0.05 -0.08 -0.01 -0.04 1.69 1.51 1rfiA1 LYS 186 HD3 -0.07 -0.03 -0.02 -0.04 1.68 1.52 1rfiA1 LYS 186 HE2 -0.08 0.02 -0.01 -0.04 2.99 2.87 1rfiA1 LYS 186 HE3 -0.15 0.13 -0.03 -0.04 2.99 2.91 1rfiA1 ASP 187 H -0.04 0.11 -0.32 -0.55 8.40 7.60 1rfiA1 ASP 187 HA -0.06 0.03 0.52 -0.75 4.63 4.36 1rfiA1 ASP 187 HB2 -0.08 0.14 0.19 -0.04 2.71 2.92 1rfiA1 ASP 187 HB3 -0.03 0.05 0.02 -0.04 2.70 2.70 1rfiA1 ILE 188 H -0.32 0.30 -0.10 -0.55 8.25 7.57 1rfiA1 ILE 188 HA -1.24 0.06 0.31 -0.75 4.18 2.55 1rfiA1 ILE 188 HB -0.35 0.06 0.03 -0.04 1.89 1.59 1rfiA1 ILE 188 HG12 -0.31 0.03 -0.11 -0.04 1.49 1.07 1rfiA1 ILE 188 HG13 -0.25 -0.00 -0.12 -0.04 1.21 0.80 1rfiA1 ILE 188 HG23 -0.28 -0.00 -0.17 -0.04 0.93 0.43 1rfiA1 ILE 188 HD13 -0.02 -0.03 -0.19 -0.04 0.88 0.60 1rfiA1 LEU 189 H -0.33 0.34 -0.42 -0.55 8.37 7.41 1rfiA1 LEU 189 HA -0.16 0.10 0.52 -0.75 4.35 4.06 1rfiA1 LEU 189 HB2 -0.35 0.15 0.01 -0.04 1.64 1.41 1rfiA1 LEU 189 HB3 -0.32 -0.08 0.06 -0.04 1.64 1.26 1rfiA1 LEU 189 HG -0.48 0.02 -0.15 -0.04 1.64 0.99 1rfiA1 LEU 189 HD13 -1.28 -0.02 -0.29 -0.04 0.93 -0.70 1rfiA1 LEU 189 HD23 -0.37 -0.00 -0.17 -0.04 0.89 0.31 1rfiA1 SER 190 H -0.17 0.27 -0.44 -0.55 8.46 7.57 1rfiA1 SER 190 HA 0.02 0.04 0.36 -0.75 4.49 4.15 1rfiA1 SER 190 HB2 -0.00 -0.04 0.16 -0.04 3.95 4.03 1rfiA1 SER 190 HB3 -0.01 0.28 0.26 -0.04 3.93 4.42 1rfiA1 PRO 191 HA 0.36 0.34 0.51 -0.51 4.44 5.14 1rfiA1 PRO 191 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 1rfiA1 PRO 191 HB3 0.08 0.01 0.11 -0.04 2.02 2.19 1rfiA1 PRO 191 HG2 -0.12 -0.01 0.09 -0.04 2.03 1.95 1rfiA1 PRO 191 HG3 -0.34 0.04 0.12 -0.04 2.03 1.81 1rfiA1 PRO 191 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1rfiA1 PRO 191 HD3 -0.04 0.17 0.26 -0.04 3.65 4.00 1rfiA1 LEU 192 H 0.09 0.08 -0.34 -0.55 8.37 7.66 1rfiA1 LEU 192 HA -0.01 0.05 0.43 -0.75 4.35 4.06 1rfiA1 LEU 192 HB2 0.11 0.04 -0.00 -0.04 1.64 1.75 1rfiA1 LEU 192 HB3 -0.05 0.04 0.00 -0.04 1.64 1.59 1rfiA1 LEU 192 HG 0.02 -0.05 0.01 -0.04 1.64 1.57 1rfiA1 LEU 192 HD13 0.00 0.00 -0.00 -0.04 0.93 0.89 1rfiA1 LEU 192 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1rfiA1 PHE 193 H 0.24 0.48 -0.41 -0.55 8.34 8.10 1rfiA1 PHE 193 HA -0.15 0.07 0.54 -0.75 4.62 4.33 1rfiA1 PHE 193 HB2 -0.06 0.26 -0.04 -0.04 3.15 3.26 1rfiA1 PHE 193 HB3 -0.09 -0.06 -0.02 -0.04 3.06 2.86 1rfiA1 PHE 193 HD2 -0.07 -0.09 -0.07 -0.04 7.28 7.01 1rfiA1 PHE 193 HE2 -0.13 -0.05 -0.09 -0.04 7.38 7.06 1rfiA1 PHE 193 HZ -0.19 -0.04 -0.13 -0.04 7.32 6.92 1rfiA1 GLY 194 H -0.09 0.30 -0.38 -0.55 8.43 7.72 1rfiA1 GLY 194 HA2 -0.33 -0.04 0.20 -0.51 4.01 3.33 1rfiA1 GLY 194 HA3 -1.36 0.11 0.53 -0.51 4.01 2.79 1rfiA1 THR 195 H -0.09 0.03 0.12 -0.55 8.28 7.79 1rfiA1 THR 195 HA 0.11 0.17 0.82 -0.75 4.39 4.74 1rfiA1 THR 195 HB 0.06 -0.20 0.28 -0.04 4.32 4.41 1rfiA1 THR 195 HG23 0.13 0.04 -0.04 -0.04 1.22 1.30 1rfiA1 LEU 196 H -1.13 0.20 0.12 -0.55 8.37 7.01 1rfiA1 LEU 196 HA 0.02 0.07 0.17 -0.75 4.35 3.85 1rfiA1 LEU 196 HB2 -0.48 0.09 -0.01 -0.04 1.64 1.20 1rfiA1 LEU 196 HB3 -1.25 -0.02 0.07 -0.04 1.64 0.39 1rfiA1 LEU 196 HG -0.09 -0.03 -0.30 -0.04 1.64 1.18 1rfiA1 LEU 196 HD13 -0.03 0.05 -0.09 -0.04 0.93 0.82 1rfiA1 LEU 196 HD23 0.19 0.02 -0.13 -0.04 0.89 0.93 1rfiA1 VAL 197 H -0.04 0.66 0.48 -0.55 8.24 8.79 1rfiA1 VAL 197 HA -0.02 0.13 0.94 -0.75 4.13 4.42 1rfiA1 VAL 197 HB 0.01 0.13 -0.02 -0.04 2.12 2.20 1rfiA1 VAL 197 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.77 1rfiA1 VAL 197 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.80 1rfiA1 SER 198 H 0.02 0.32 0.36 -0.55 8.46 8.62 1rfiA1 SER 198 HA 0.08 0.32 0.64 -0.75 4.49 4.78 1rfiA1 SER 198 HB2 0.00 0.05 -0.39 -0.04 3.95 3.57 1rfiA1 SER 198 HB3 0.11 -0.10 -0.10 -0.04 3.93 3.80 1rfiA1 SER 199 H 0.23 0.52 0.28 -0.55 8.46 8.94 1rfiA1 SER 199 HA 0.12 0.20 0.78 -0.75 4.49 4.83 1rfiA1 SER 199 HB2 0.05 0.05 0.15 -0.04 3.95 4.16 1rfiA1 SER 199 HB3 0.12 0.02 -0.17 -0.04 3.93 3.86 1rfiA1 ALA 200 H -0.41 0.59 0.41 -0.55 8.40 8.44 1rfiA1 ALA 200 HA -0.17 0.13 1.04 -0.75 4.34 4.58 1rfiA1 ALA 200 HB3 -0.90 -0.02 0.05 -0.04 1.41 0.49 1rfiA1 GLN 201 H -0.06 0.90 0.35 -0.55 8.47 9.12 1rfiA1 GLN 201 HA 0.20 0.27 1.17 -0.75 4.36 5.24 1rfiA1 GLN 201 HB2 0.23 -0.04 0.13 -0.04 2.15 2.42 1rfiA1 GLN 201 HB3 0.32 -0.00 -0.04 -0.04 2.02 2.26 1rfiA1 GLN 201 HG2 0.14 -0.05 -0.39 -0.04 2.40 2.06 1rfiA1 GLN 201 HG3 0.22 -0.02 -0.14 -0.04 2.39 2.41 1rfiA1 GLN 201 HE21 -0.05 -0.00 -0.12 -0.04 6.97 6.76 1rfiA1 GLN 201 HE22 0.13 0.02 -0.15 -0.04 7.69 7.65 1rfiA1 PHE 202 H 0.50 0.74 0.33 -0.55 8.34 9.37 1rfiA1 PHE 202 HA 0.29 0.12 0.85 -0.75 4.62 5.13 1rfiA1 PHE 202 HB2 0.16 -0.11 0.14 -0.04 3.15 3.30 1rfiA1 PHE 202 HB3 0.33 0.08 -0.09 -0.04 3.06 3.34 1rfiA1 PHE 202 HD2 0.21 0.08 -0.13 -0.04 7.28 7.39 1rfiA1 PHE 202 HE2 -0.46 -0.01 -0.12 -0.04 7.38 6.76 1rfiA1 PHE 202 HZ -0.24 -0.02 -0.09 -0.04 7.32 6.93 1rfiA1 ASN 203 H 0.57 0.64 0.40 -0.55 8.53 9.60 1rfiA1 ASN 203 HA 0.12 0.34 0.43 -0.75 4.76 4.89 1rfiA1 ASN 203 HB2 -0.19 0.01 -0.47 -0.04 2.88 2.19 1rfiA1 ASN 203 HB3 -0.92 -0.08 -0.12 -0.04 2.79 1.63 1rfiA1 ASN 203 HD21 0.13 0.56 0.17 -0.04 7.03 7.85 1rfiA1 ASN 203 HD22 0.15 -0.00 0.01 -0.04 7.74 7.85 1rfiA1 TYR 204 H 0.08 0.03 0.16 -0.55 8.29 8.00 1rfiA1 TYR 204 HA 0.27 0.19 0.91 -0.75 4.56 5.17 1rfiA1 TYR 204 HB2 0.15 0.14 0.07 -0.04 3.06 3.38 1rfiA1 TYR 204 HB3 0.08 -0.09 0.19 -0.04 2.98 3.12 1rfiA1 TYR 204 HD2 0.22 0.03 0.03 -0.04 7.15 7.38 1rfiA1 TYR 204 HE2 0.13 -0.01 -0.03 -0.04 6.85 6.91 1rfiA1 CYS 205 H -0.03 0.09 0.20 -0.55 8.50 8.21 1rfiA1 CYS 205 HA -0.04 0.19 0.95 -0.75 4.58 4.93 1rfiA1 CYS 205 HB2 -0.06 -0.06 0.05 -0.04 2.97 2.86 1rfiA1 CYS 205 HB3 -0.05 0.02 -0.06 -0.04 2.97 2.84 1rfiA1 PHE 206 H 0.22 0.24 0.14 -0.55 8.34 8.38 1rfiA1 PHE 206 HA 0.11 0.25 0.88 -0.75 4.62 5.11 1rfiA1 PHE 206 HB2 0.01 -0.04 0.01 -0.04 3.15 3.08 1rfiA1 PHE 206 HB3 0.06 0.01 -0.13 -0.04 3.06 2.96 1rfiA1 PHE 206 HD2 0.07 -0.02 -0.21 -0.04 7.28 7.08 1rfiA1 PHE 206 HE2 0.13 0.10 -0.25 -0.04 7.38 7.33 1rfiA1 PHE 206 HZ 0.12 0.22 -0.11 -0.04 7.32 7.49 1rfiA1 ASP 207 H 0.23 0.86 0.22 -0.55 8.40 9.17 1rfiA1 ASP 207 HA 0.14 0.15 0.78 -0.75 4.63 4.95 1rfiA1 ASP 207 HB2 0.05 0.01 0.14 -0.04 2.71 2.87 1rfiA1 ASP 207 HB3 0.19 0.04 0.30 -0.04 2.70 3.18 1rfiA1 VAL 208 H 0.10 0.24 -0.06 -0.55 8.24 7.98 1rfiA1 VAL 208 HA 0.08 0.08 0.18 -0.75 4.13 3.72 1rfiA1 VAL 208 HB 0.04 0.03 -0.03 -0.04 2.12 2.12 1rfiA1 VAL 208 HG13 -0.16 0.04 -0.14 -0.04 0.97 0.66 1rfiA1 VAL 208 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.81 1rfiA1 ASP 209 H 0.12 0.04 -0.17 -0.55 8.40 7.85 1rfiA1 ASP 209 HA 0.09 0.16 0.34 -0.75 4.63 4.47 1rfiA1 ASP 209 HB2 0.15 -0.11 0.05 -0.04 2.71 2.76 1rfiA1 ASP 209 HB3 0.14 0.05 -0.04 -0.04 2.70 2.81 1rfiA1 TRP 210 H 0.31 0.00 -0.20 -0.55 7.97 7.53 1rfiA1 TRP 210 HA 0.02 0.09 0.46 -0.75 4.62 4.43 1rfiA1 TRP 210 HB2 0.05 -0.07 0.07 -0.04 3.23 3.24 1rfiA1 TRP 210 HB3 0.04 0.10 0.10 -0.04 3.23 3.44 1rfiA1 TRP 210 HD1 0.08 0.02 -0.03 -0.04 7.22 7.24 1rfiA1 TRP 210 HE1 0.19 0.05 -0.08 -0.04 10.20 10.31 1rfiA1 TRP 210 HE3 -0.00 0.12 -0.33 -0.04 7.59 7.34 1rfiA1 TRP 210 HZ2 -0.30 0.03 -0.13 -0.04 7.44 7.01 1rfiA1 TRP 210 HZ3 -0.15 -0.00 -0.22 -0.04 7.13 6.72 1rfiA1 TRP 210 HH2 -1.40 0.05 -0.14 -0.04 7.19 5.66 1rfiA1 LEU 211 H 0.31 0.61 -0.12 -0.55 8.37 8.63 1rfiA1 LEU 211 HA -0.37 -0.01 0.23 -0.75 4.35 3.44 1rfiA1 LEU 211 HB2 0.33 -0.06 -0.01 -0.04 1.64 1.86 1rfiA1 LEU 211 HB3 0.11 0.06 0.05 -0.04 1.64 1.83 1rfiA1 LEU 211 HG 0.12 0.08 -0.34 -0.04 1.64 1.47 1rfiA1 LEU 211 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.86 1rfiA1 LEU 211 HD23 0.25 -0.01 -0.12 -0.04 0.89 0.97 1rfiA1 VAL 212 H -0.14 0.52 -0.17 -0.55 8.24 7.90 1rfiA1 VAL 212 HA -0.13 0.05 0.26 -0.75 4.13 3.56 1rfiA1 VAL 212 HB -0.34 0.05 0.12 -0.04 2.12 1.91 1rfiA1 VAL 212 HG13 -0.11 0.00 -0.13 -0.04 0.97 0.69 1rfiA1 VAL 212 HG23 -0.75 0.01 0.02 -0.04 0.95 0.18 1rfiA1 LYS 213 H -0.16 0.28 -0.40 -0.55 8.42 7.58 1rfiA1 LYS 213 HA -0.08 0.06 0.39 -0.75 4.32 3.93 1rfiA1 LYS 213 HB2 -0.20 0.12 0.11 -0.04 1.87 1.86 1rfiA1 LYS 213 HB3 -0.13 -0.08 0.03 -0.04 1.79 1.57 1rfiA1 LYS 213 HG2 -0.00 -0.07 0.01 -0.04 1.46 1.35 1rfiA1 LYS 213 HG3 -0.02 -0.07 0.02 -0.04 1.46 1.35 1rfiA1 LYS 213 HD2 0.01 -0.00 -0.10 -0.04 1.69 1.56 1rfiA1 LYS 213 HD3 -0.04 -0.07 -0.06 -0.04 1.68 1.47 1rfiA1 LYS 213 HE2 0.07 -0.08 -0.02 -0.04 2.99 2.92 1rfiA1 LYS 213 HE3 0.09 -0.05 -0.02 -0.04 2.99 2.96 1rfiA1 GLN 214 H -0.39 0.42 -0.41 -0.55 8.47 7.55 1rfiA1 GLN 214 HA -0.37 -0.01 0.51 -0.75 4.36 3.74 1rfiA1 GLN 214 HB2 -0.64 0.14 -0.07 -0.04 2.15 1.55 1rfiA1 GLN 214 HB3 -0.67 -0.17 -0.12 -0.04 2.02 1.02 1rfiA1 GLN 214 HG2 -1.64 0.21 -0.09 -0.04 2.40 0.84 1rfiA1 GLN 214 HG3 -1.95 -0.14 -0.13 -0.04 2.39 0.13 1rfiA1 GLN 214 HE21 -0.59 -0.08 -0.14 -0.04 6.97 6.13 1rfiA1 GLN 214 HE22 -1.67 0.36 -0.09 -0.04 7.69 6.25 1rfiA1 TYR 215 H 0.09 0.27 -0.29 -0.55 8.29 7.82 1rfiA1 TYR 215 HA -0.07 0.07 0.51 -0.75 4.56 4.32 1rfiA1 TYR 215 HB2 -0.07 0.17 -0.00 -0.04 3.06 3.13 1rfiA1 TYR 215 HB3 0.05 -0.01 -0.17 -0.04 2.98 2.81 1rfiA1 TYR 215 HD2 -0.03 0.08 -0.07 -0.04 7.15 7.09 1rfiA1 TYR 215 HE2 -0.05 -0.06 -0.16 -0.04 6.85 6.53 1rfiA1 PRO 216 HA -0.08 0.14 0.55 -0.51 4.44 4.54 1rfiA1 PRO 216 HB2 -0.45 -0.14 0.01 -0.04 2.28 1.65 1rfiA1 PRO 216 HB3 -0.19 -0.01 0.12 -0.04 2.02 1.90 1rfiA1 PRO 216 HG2 -0.01 0.10 0.06 -0.04 2.03 2.14 1rfiA1 PRO 216 HG3 -0.06 0.05 -0.03 -0.04 2.03 1.95 1rfiA1 PRO 216 HD2 0.35 0.04 0.13 -0.04 3.68 4.16 1rfiA1 PRO 216 HD3 0.00 0.19 0.09 -0.04 3.65 3.90 1rfiA1 PRO 217 HA -0.03 0.12 0.31 -0.51 4.44 4.33 1rfiA1 PRO 217 HB2 -0.07 -0.02 0.04 -0.04 2.28 2.20 1rfiA1 PRO 217 HB3 -0.04 0.03 0.08 -0.04 2.02 2.05 1rfiA1 PRO 217 HG2 -0.06 0.00 0.10 -0.04 2.03 2.03 1rfiA1 PRO 217 HG3 -0.05 0.08 0.11 -0.04 2.03 2.13 1rfiA1 PRO 217 HD2 -0.11 0.05 0.21 -0.04 3.68 3.79 1rfiA1 PRO 217 HD3 -0.07 0.26 0.24 -0.04 3.65 4.04 1rfiA1 GLU 218 H -0.20 0.10 -0.23 -0.55 8.60 7.71 1rfiA1 GLU 218 HA -0.04 0.07 0.41 -0.75 4.29 3.97 1rfiA1 GLU 218 HB2 -0.10 0.03 0.10 -0.04 2.09 2.08 1rfiA1 GLU 218 HB3 -0.13 -0.04 0.08 -0.04 1.99 1.86 1rfiA1 GLU 218 HG2 -1.11 0.09 -0.11 -0.04 2.34 1.16 1rfiA1 GLU 218 HG3 -0.45 0.01 -0.01 -0.04 2.34 1.85 1rfiA1 PHE 219 H -0.05 0.64 -0.42 -0.55 8.34 7.95 1rfiA1 PHE 219 HA 0.04 0.20 0.98 -0.75 4.62 5.09 1rfiA1 PHE 219 HB2 0.16 0.11 -0.00 -0.04 3.15 3.37 1rfiA1 PHE 219 HB3 0.14 -0.01 0.07 -0.04 3.06 3.22 1rfiA1 PHE 219 HD2 0.08 0.19 -0.11 -0.04 7.28 7.40 1rfiA1 PHE 219 HE2 0.05 0.09 -0.03 -0.04 7.38 7.45 1rfiA1 PHE 219 HZ 0.04 0.02 0.14 -0.04 7.32 7.48 1rfiA1 ARG 220 H 0.07 0.37 -0.12 -0.55 8.46 8.22 1rfiA1 ARG 220 HA -0.08 0.11 0.19 -0.75 4.34 3.80 1rfiA1 ARG 220 HB2 0.02 -0.03 0.00 -0.04 1.90 1.84 1rfiA1 ARG 220 HB3 -0.02 -0.04 0.05 -0.04 1.80 1.75 1rfiA1 ARG 220 HG2 0.05 0.08 -0.25 -0.04 1.67 1.51 1rfiA1 ARG 220 HG3 0.01 -0.04 -0.03 -0.04 1.67 1.56 1rfiA1 ARG 220 HD2 0.01 -0.13 -0.06 -0.04 3.22 3.00 1rfiA1 ARG 220 HD3 -0.01 0.03 -0.14 -0.04 3.22 3.06 1rfiA1 LYS 221 H 0.05 0.06 -0.54 -0.55 8.42 7.43 1rfiA1 LYS 221 HA 0.01 0.13 0.75 -0.75 4.32 4.45 1rfiA1 LYS 221 HB2 0.04 0.03 -0.06 -0.04 1.87 1.83 1rfiA1 LYS 221 HB3 0.02 -0.05 0.08 -0.04 1.79 1.79 1rfiA1 LYS 221 HG2 0.03 -0.06 -0.25 -0.04 1.46 1.14 1rfiA1 LYS 221 HG3 0.03 0.02 -0.06 -0.04 1.46 1.41 1rfiA1 LYS 221 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1rfiA1 LYS 221 HD3 0.03 0.01 -0.04 -0.04 1.68 1.63 1rfiA1 LYS 221 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.91 1rfiA1 LYS 221 HE3 0.02 0.02 -0.06 -0.04 2.99 2.94 1rfiA1 LYS 222 H 0.03 0.27 -0.23 -0.55 8.42 7.94 1rfiA1 LYS 222 HA 0.01 0.03 0.54 -0.75 4.32 4.15 1rfiA1 LYS 222 HB2 -0.01 0.04 -0.09 -0.04 1.87 1.77 1rfiA1 LYS 222 HB3 -0.00 0.13 -0.22 -0.04 1.79 1.66 1rfiA1 LYS 222 HG2 0.12 -0.13 0.07 -0.04 1.46 1.48 1rfiA1 LYS 222 HG3 -0.00 0.03 -0.07 -0.04 1.46 1.38 1rfiA1 LYS 222 HD2 0.02 0.09 0.11 -0.04 1.69 1.86 1rfiA1 LYS 222 HD3 0.04 -0.08 -0.02 -0.04 1.68 1.59 1rfiA1 LYS 222 HE2 0.14 -0.03 0.06 -0.04 2.99 3.12 1rfiA1 LYS 222 HE3 0.12 0.14 0.11 -0.04 2.99 3.31 1rfiA1 PRO 223 HA -0.00 0.30 0.54 -0.51 4.44 4.76 1rfiA1 PRO 223 HB2 0.06 -0.10 0.13 -0.04 2.28 2.32 1rfiA1 PRO 223 HB3 0.02 -0.00 0.13 -0.04 2.02 2.13 1rfiA1 PRO 223 HG2 0.00 -0.01 0.16 -0.04 2.03 2.14 1rfiA1 PRO 223 HG3 0.00 0.00 0.15 -0.04 2.03 2.15 1rfiA1 PRO 223 HD2 0.01 0.43 0.39 -0.04 3.68 4.47 1rfiA1 PRO 223 HD3 0.01 0.08 0.32 -0.04 3.65 4.01 1rfiA1 ILE 224 H -0.02 0.68 0.42 -0.55 8.25 8.77 1rfiA1 ILE 224 HA 0.03 0.22 0.87 -0.75 4.18 4.54 1rfiA1 ILE 224 HB -0.11 -0.05 0.06 -0.04 1.89 1.74 1rfiA1 ILE 224 HG12 -0.28 -0.03 -0.12 -0.04 1.49 1.01 1rfiA1 ILE 224 HG13 -0.22 0.30 -0.44 -0.04 1.21 0.81 1rfiA1 ILE 224 HG23 -0.02 -0.04 -0.22 -0.04 0.93 0.60 1rfiA1 ILE 224 HD13 -0.54 -0.03 -0.13 -0.04 0.88 0.14 1rfiA1 LEU 225 H 0.04 0.56 0.36 -0.55 8.37 8.79 1rfiA1 LEU 225 HA -0.02 0.29 1.05 -0.75 4.35 4.92 1rfiA1 LEU 225 HB2 0.13 0.02 -0.03 -0.04 1.64 1.72 1rfiA1 LEU 225 HB3 0.03 -0.01 0.18 -0.04 1.64 1.80 1rfiA1 LEU 225 HG -0.18 -0.04 -0.50 -0.04 1.64 0.88 1rfiA1 LEU 225 HD13 -0.04 0.02 -0.37 -0.04 0.93 0.49 1rfiA1 LEU 225 HD23 0.02 -0.02 -0.20 -0.04 0.89 0.65 1rfiA1 LEU 226 H -0.12 0.72 0.36 -0.55 8.37 8.79 1rfiA1 LEU 226 HA -0.09 0.29 0.99 -0.75 4.35 4.77 1rfiA1 LEU 226 HB2 -0.31 -0.09 0.16 -0.04 1.64 1.36 1rfiA1 LEU 226 HB3 -0.79 -0.02 -0.05 -0.04 1.64 0.74 1rfiA1 LEU 226 HG -0.17 0.12 -0.08 -0.04 1.64 1.46 1rfiA1 LEU 226 HD13 -0.38 -0.02 -0.10 -0.04 0.93 0.39 1rfiA1 LEU 226 HD23 0.01 0.01 -0.18 -0.04 0.89 0.69 1rfiA1 VAL 227 H -0.11 0.78 0.31 -0.55 8.24 8.68 1rfiA1 VAL 227 HA -0.35 0.22 1.02 -0.75 4.13 4.26 1rfiA1 VAL 227 HB -0.81 -0.04 0.16 -0.04 2.12 1.40 1rfiA1 VAL 227 HG13 -0.62 0.00 -0.05 -0.04 0.97 0.25 1rfiA1 VAL 227 HG23 -0.94 0.00 -0.23 -0.04 0.95 -0.26 1rfiA1 HIS 228 H -0.54 0.51 0.42 -0.55 8.41 8.25 1rfiA1 HIS 228 HA 0.19 0.46 0.95 -0.75 4.63 5.47 1rfiA1 HIS 228 HB2 0.14 -0.08 0.13 -0.04 3.26 3.42 1rfiA1 HIS 228 HB3 -0.17 0.04 -0.22 -0.04 3.20 2.81 1rfiA1 HIS 228 HD2 -0.29 0.14 -0.09 -0.04 6.97 6.68 1rfiA1 HIS 228 HE1 0.01 0.10 -0.07 -0.04 7.75 7.75 1rfiA1 GLY 229 H 0.35 0.21 0.27 -0.55 8.43 8.71 1rfiA1 GLY 229 HA2 0.00 0.28 0.99 -0.51 4.01 4.78 1rfiA1 GLY 229 HA3 0.23 -0.08 0.43 -0.51 4.01 4.08 1rfiA1 ASP 230 H 0.69 0.06 0.01 -0.55 8.40 8.61 1rfiA1 ASP 230 HA 0.17 0.06 0.41 -0.75 4.63 4.52 1rfiA1 ASP 230 HB2 0.05 0.02 -0.03 -0.04 2.71 2.72 1rfiA1 ASP 230 HB3 0.09 -0.12 -0.27 -0.04 2.70 2.35 1rfiA1 LYS 231 H 0.10 0.14 0.23 -0.55 8.42 8.34 1rfiA1 LYS 231 HA 0.10 0.25 0.88 -0.75 4.32 4.79 1rfiA1 LYS 231 HB2 0.06 -0.04 0.05 -0.04 1.87 1.90 1rfiA1 LYS 231 HB3 0.05 -0.03 0.14 -0.04 1.79 1.91 1rfiA1 LYS 231 HG2 0.09 0.17 -0.40 -0.04 1.46 1.27 1rfiA1 LYS 231 HG3 0.08 0.07 -0.01 -0.04 1.46 1.55 1rfiA1 LYS 231 HD2 0.04 -0.08 0.03 -0.04 1.69 1.64 1rfiA1 LYS 231 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 1rfiA1 LYS 231 HE2 0.06 0.07 0.05 -0.04 2.99 3.12 1rfiA1 LYS 231 HE3 0.04 -0.07 0.03 -0.04 2.99 2.94 1rfiA1 ARG 232 H 0.05 0.23 0.15 -0.55 8.46 8.34 1rfiA1 ARG 232 HA 0.03 0.12 0.38 -0.75 4.34 4.12 1rfiA1 ARG 232 HB2 0.03 0.05 -0.01 -0.04 1.90 1.93 1rfiA1 ARG 232 HB3 0.02 0.02 0.22 -0.04 1.80 2.02 1rfiA1 ARG 232 HG2 0.02 0.06 0.08 -0.04 1.67 1.79 1rfiA1 ARG 232 HG3 0.03 -0.04 -0.01 -0.04 1.67 1.60 1rfiA1 ARG 232 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 1rfiA1 ARG 232 HD3 0.02 0.05 0.02 -0.04 3.22 3.27 1rfiA1 GLU 233 H 0.03 0.17 0.26 -0.55 8.60 8.51 1rfiA1 GLU 233 HA 0.04 0.10 0.42 -0.75 4.29 4.09 1rfiA1 GLU 233 HB2 0.02 0.05 0.04 -0.04 2.09 2.16 1rfiA1 GLU 233 HB3 0.02 0.05 0.12 -0.04 1.99 2.14 1rfiA1 GLU 233 HG2 0.02 -0.10 0.23 -0.04 2.34 2.45 1rfiA1 GLU 233 HG3 0.00 0.07 0.07 -0.04 2.34 2.44 1rfiA1 ALA 234 H 0.04 0.21 0.06 -0.55 8.40 8.17 1rfiA1 ALA 234 HA 0.08 0.07 0.46 -0.75 4.34 4.20 1rfiA1 ALA 234 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 1rfiA1 LYS 235 H 0.08 0.31 -0.60 -0.55 8.42 7.66 1rfiA1 LYS 235 HA 0.02 0.04 0.37 -0.75 4.32 4.00 1rfiA1 LYS 235 HB2 0.13 0.02 -0.54 -0.04 1.87 1.45 1rfiA1 LYS 235 HB3 0.10 0.13 -0.19 -0.04 1.79 1.79 1rfiA1 LYS 235 HG2 0.31 -0.02 -0.24 -0.04 1.46 1.47 1rfiA1 LYS 235 HG3 0.28 0.03 -0.07 -0.04 1.46 1.66 1rfiA1 LYS 235 HD2 0.13 0.06 0.03 -0.04 1.69 1.87 1rfiA1 LYS 235 HD3 0.08 -0.04 -0.04 -0.04 1.68 1.64 1rfiA1 LYS 235 HE2 0.27 0.00 -0.04 -0.04 2.99 3.18 1rfiA1 LYS 235 HE3 0.10 0.01 -0.00 -0.04 2.99 3.06 1rfiA1 ALA 236 H 0.08 0.46 -0.18 -0.55 8.40 8.21 1rfiA1 ALA 236 HA 0.08 0.02 0.35 -0.75 4.34 4.04 1rfiA1 ALA 236 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 1rfiA1 HIS 237 H 0.15 0.59 -0.20 -0.55 8.41 8.41 1rfiA1 HIS 237 HA 0.02 0.01 0.38 -0.75 4.63 4.29 1rfiA1 HIS 237 HB2 0.02 0.01 0.12 -0.04 3.26 3.37 1rfiA1 HIS 237 HB3 0.01 0.10 0.20 -0.04 3.20 3.46 1rfiA1 HIS 237 HD2 0.02 0.00 0.03 -0.04 6.97 6.98 1rfiA1 HIS 237 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 1rfiA1 LEU 238 H 0.01 0.55 -0.08 -0.55 8.37 8.31 1rfiA1 LEU 238 HA -0.19 -0.02 0.45 -0.75 4.35 3.84 1rfiA1 LEU 238 HB2 -0.15 0.02 0.14 -0.04 1.64 1.61 1rfiA1 LEU 238 HB3 -0.31 0.10 0.13 -0.04 1.64 1.52 1rfiA1 LEU 238 HG -0.42 0.02 -0.12 -0.04 1.64 1.08 1rfiA1 LEU 238 HD13 -0.19 -0.02 0.01 -0.04 0.93 0.69 1rfiA1 LEU 238 HD23 -0.86 -0.00 -0.06 -0.04 0.89 -0.08 1rfiA1 HIS 239 H 0.03 0.58 -0.16 -0.55 8.41 8.31 1rfiA1 HIS 239 HA -0.07 0.03 0.41 -0.75 4.63 4.25 1rfiA1 HIS 239 HB2 -0.03 0.09 0.15 -0.04 3.26 3.44 1rfiA1 HIS 239 HB3 -0.03 -0.02 -0.01 -0.04 3.20 3.10 1rfiA1 HIS 239 HD2 -0.02 0.04 0.02 -0.04 6.97 6.96 1rfiA1 HIS 239 HE1 0.06 -0.03 -0.06 -0.04 7.75 7.67 1rfiA1 ALA 240 H 0.03 0.56 -0.18 -0.55 8.40 8.26 1rfiA1 ALA 240 HA 0.01 0.01 0.47 -0.75 4.34 4.08 1rfiA1 ALA 240 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 1rfiA1 GLN 241 H -0.16 0.54 -0.03 -0.55 8.47 8.27 1rfiA1 GLN 241 HA -0.04 -0.02 0.51 -0.75 4.36 4.05 1rfiA1 GLN 241 HB2 -0.13 0.23 0.22 -0.04 2.15 2.42 1rfiA1 GLN 241 HB3 -0.03 -0.18 0.00 -0.04 2.02 1.77 1rfiA1 GLN 241 HG2 -0.19 -0.04 0.08 -0.04 2.40 2.21 1rfiA1 GLN 241 HG3 -0.51 0.15 0.02 -0.04 2.39 2.02 1rfiA1 GLN 241 HE21 0.06 0.28 0.13 -0.04 6.97 7.39 1rfiA1 GLN 241 HE22 -0.13 0.01 -0.02 -0.04 7.69 7.51 1rfiA1 ALA 242 H -0.04 0.36 -0.35 -0.55 8.40 7.82 1rfiA1 ALA 242 HA 0.13 0.01 0.43 -0.75 4.34 4.15 1rfiA1 ALA 242 HB3 -0.08 -0.00 0.03 -0.04 1.41 1.31 1rfiA1 LYS 243 H 0.02 0.46 -0.01 -0.55 8.42 8.34 1rfiA1 LYS 243 HA 0.03 0.04 0.26 -0.75 4.32 3.89 1rfiA1 LYS 243 HB2 0.02 0.09 0.14 -0.04 1.87 2.09 1rfiA1 LYS 243 HB3 -0.01 0.02 0.03 -0.04 1.79 1.79 1rfiA1 LYS 243 HG2 -0.01 -0.02 -0.09 -0.04 1.46 1.30 1rfiA1 LYS 243 HG3 0.02 -0.00 0.04 -0.04 1.46 1.47 1rfiA1 LYS 243 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 1rfiA1 LYS 243 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1rfiA1 LYS 243 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.94 1rfiA1 LYS 243 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1rfiA1 PRO 244 HA -0.15 -0.01 0.43 -0.51 4.44 4.20 1rfiA1 PRO 244 HB2 -0.82 0.04 -0.08 -0.04 2.28 1.38 1rfiA1 PRO 244 HB3 -0.31 -0.07 0.07 -0.04 2.02 1.68 1rfiA1 PRO 244 HG2 -0.11 0.05 0.01 -0.04 2.03 1.94 1rfiA1 PRO 244 HG3 -0.10 -0.06 0.03 -0.04 2.03 1.86 1rfiA1 PRO 244 HD2 0.03 0.23 -0.72 -0.04 3.68 3.17 1rfiA1 PRO 244 HD3 -0.03 0.14 -0.07 -0.04 3.65 3.66 1rfiA1 TYR 245 H 0.05 0.74 -0.35 -0.55 8.29 8.19 1rfiA1 TYR 245 HA -0.02 0.04 0.80 -0.75 4.56 4.62 1rfiA1 TYR 245 HB2 -0.04 0.12 0.20 -0.04 3.06 3.30 1rfiA1 TYR 245 HB3 -0.04 -0.02 0.04 -0.04 2.98 2.91 1rfiA1 TYR 245 HD2 -0.03 0.10 0.02 -0.04 7.15 7.20 1rfiA1 TYR 245 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.73 1rfiA1 GLU 246 H 0.03 0.17 0.15 -0.55 8.60 8.39 1rfiA1 GLU 246 HA 0.02 0.12 0.37 -0.75 4.29 4.05 1rfiA1 ASN 247 H 0.05 0.05 -0.20 -0.55 8.53 7.89 1rfiA1 ASN 247 HA 0.01 0.06 0.38 -0.75 4.76 4.46 1rfiA1 ASN 247 HB2 -0.02 0.04 -0.25 -0.04 2.88 2.62 1rfiA1 ASN 247 HB3 0.01 0.04 0.01 -0.04 2.79 2.81 1rfiA1 ASN 247 HD21 -0.09 0.11 0.02 -0.04 7.03 7.02 1rfiA1 ASN 247 HD22 -0.09 0.41 -0.31 -0.04 7.74 7.72 1rfiA1 ILE 248 H 0.03 0.42 -0.54 -0.55 8.25 7.61 1rfiA1 ILE 248 HA -0.03 0.29 1.08 -0.75 4.18 4.77 1rfiA1 ILE 248 HB 0.02 0.18 0.12 -0.04 1.89 2.17 1rfiA1 ILE 248 HG12 -0.11 0.04 -0.09 -0.04 1.49 1.29 1rfiA1 ILE 248 HG13 -0.04 -0.07 -0.17 -0.04 1.21 0.89 1rfiA1 ILE 248 HG23 -0.09 -0.05 -0.19 -0.04 0.93 0.56 1rfiA1 ILE 248 HD13 -0.20 -0.02 -0.03 -0.04 0.88 0.59 1rfiA1 SER 249 H -0.02 0.59 0.43 -0.55 8.46 8.92 1rfiA1 SER 249 HA -0.01 0.19 0.90 -0.75 4.49 4.82 1rfiA1 SER 249 HB2 0.01 -0.07 -0.01 -0.04 3.95 3.85 1rfiA1 SER 249 HB3 0.01 -0.05 0.16 -0.04 3.93 4.02 1rfiA1 LEU 250 H -0.01 0.20 0.21 -0.55 8.37 8.22 1rfiA1 LEU 250 HA -0.10 0.23 1.04 -0.75 4.35 4.76 1rfiA1 LEU 250 HB2 -0.13 -0.03 0.05 -0.04 1.64 1.49 1rfiA1 LEU 250 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.55 1rfiA1 LEU 250 HG -0.26 0.07 -0.13 -0.04 1.64 1.28 1rfiA1 LEU 250 HD13 -0.23 -0.02 -0.24 -0.04 0.93 0.40 1rfiA1 LEU 250 HD23 -0.72 -0.01 -0.16 -0.04 0.89 -0.04 1rfiA1 CYS 251 H -0.12 0.81 0.33 -0.55 8.50 8.97 1rfiA1 CYS 251 HA -0.08 0.10 0.81 -0.75 4.58 4.66 1rfiA1 CYS 251 HB2 -0.10 -0.02 -0.09 -0.04 2.97 2.71 1rfiA1 CYS 251 HB3 -0.23 0.04 0.01 -0.04 2.97 2.74 1rfiA1 GLN 252 H -0.10 0.15 0.08 -0.55 8.47 8.05 1rfiA1 GLN 252 HA -0.78 0.18 0.74 -0.75 4.36 3.75 1rfiA1 GLN 252 HB2 -0.01 -0.05 0.03 -0.04 2.15 2.08 1rfiA1 GLN 252 HB3 -0.03 -0.04 0.14 -0.04 2.02 2.04 1rfiA1 GLN 252 HG2 -0.08 0.16 -0.24 -0.04 2.40 2.19 1rfiA1 GLN 252 HG3 0.07 0.11 -0.06 -0.04 2.39 2.46 1rfiA1 GLN 252 HE21 0.05 -0.11 -0.04 -0.04 6.97 6.83 1rfiA1 GLN 252 HE22 0.05 0.11 -0.15 -0.04 7.69 7.66 1rfiA1 ALA 253 H -0.36 0.68 0.40 -0.55 8.40 8.58 1rfiA1 ALA 253 HA -0.01 0.03 0.52 -0.75 4.34 4.12 1rfiA1 ALA 253 HB3 -0.38 -0.00 0.04 -0.04 1.41 1.03 1rfiA1 LYS 254 H 0.06 0.20 0.21 -0.55 8.42 8.34 1rfiA1 LYS 254 HA 0.05 -0.01 0.33 -0.75 4.32 3.93 1rfiA1 LYS 254 HB2 0.03 -0.07 -0.00 -0.04 1.87 1.79 1rfiA1 LYS 254 HB3 0.04 0.03 0.13 -0.04 1.79 1.95 1rfiA1 LYS 254 HG2 0.09 0.00 0.23 -0.04 1.46 1.74 1rfiA1 LYS 254 HG3 0.05 -0.05 0.07 -0.04 1.46 1.49 1rfiA1 LYS 254 HD2 0.03 -0.07 0.07 -0.04 1.69 1.68 1rfiA1 LYS 254 HD3 0.06 0.31 0.07 -0.04 1.68 2.08 1rfiA1 LYS 254 HE2 0.00 -0.11 0.00 -0.04 2.99 2.84 1rfiA1 LYS 254 HE3 0.02 -0.04 0.01 -0.04 2.99 2.93 1rfiA1 LEU 255 H 0.06 0.16 0.10 -0.55 8.37 8.14 1rfiA1 LEU 255 HA 0.07 0.17 0.82 -0.75 4.35 4.65 1rfiA1 LEU 255 HB2 0.09 -0.02 0.17 -0.04 1.64 1.84 1rfiA1 LEU 255 HB3 0.07 0.03 0.07 -0.04 1.64 1.76 1rfiA1 LEU 255 HG 0.22 0.17 -0.32 -0.04 1.64 1.67 1rfiA1 LEU 255 HD13 0.18 0.03 -0.05 -0.04 0.93 1.05 1rfiA1 LEU 255 HD23 0.21 -0.01 -0.22 -0.04 0.89 0.83 1rfiA1 ASP 256 H -0.02 0.25 -0.10 -0.55 8.40 7.98 1rfiA1 ASP 256 HA 0.00 0.09 0.43 -0.75 4.63 4.40 1rfiA1 ASP 256 HB2 -0.05 0.05 0.01 -0.04 2.71 2.68 1rfiA1 ASP 256 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.65 1rfiA1 ILE 257 H -0.03 0.12 -0.15 -0.55 8.25 7.63 1rfiA1 ILE 257 HA -0.01 0.11 0.82 -0.75 4.18 4.36 1rfiA1 ILE 257 HB -0.05 0.07 0.10 -0.04 1.89 1.97 1rfiA1 ILE 257 HG12 -0.06 0.01 -0.15 -0.04 1.49 1.25 1rfiA1 ILE 257 HG13 -0.09 -0.05 -0.11 -0.04 1.21 0.91 1rfiA1 ILE 257 HG23 -0.02 0.04 -0.11 -0.04 0.93 0.81 1rfiA1 ILE 257 HD13 -0.11 0.03 -0.05 -0.04 0.88 0.70 1rfiA1 ALA 258 H 0.05 0.09 0.13 -0.55 8.40 8.12 1rfiA1 ALA 258 HA 0.08 0.07 0.33 -0.75 4.34 4.07 1rfiA1 ALA 258 HB3 0.21 0.00 0.09 -0.04 1.41 1.67 1rfiA1 PHE 259 H 0.01 0.13 0.19 -0.55 8.34 8.11 1rfiA1 PHE 259 HA 0.02 0.02 0.32 -0.75 4.62 4.22 1rfiA1 PHE 259 HB2 -0.02 0.19 -0.26 -0.04 3.15 3.02 1rfiA1 PHE 259 HB3 -0.02 -0.05 0.18 -0.04 3.06 3.12 1rfiA1 PHE 259 HD2 0.00 -0.05 -0.09 -0.04 7.28 7.10 1rfiA1 PHE 259 HE2 0.02 -0.00 -0.00 -0.04 7.38 7.36 1rfiA1 PHE 259 HZ 0.03 -0.00 -0.00 -0.04 7.32 7.30 1rfiA1 GLY 260 H 0.06 0.22 -0.29 -0.55 8.43 7.88 1rfiA1 GLY 260 HA2 0.01 -0.03 0.59 -0.51 4.01 4.08 1rfiA1 GLY 260 HA3 0.02 0.36 0.29 -0.51 4.01 4.16 1rfiA1 THR 261 H 0.00 0.17 0.11 -0.55 8.28 8.01 1rfiA1 THR 261 HA 0.15 0.19 0.75 -0.75 4.39 4.72 1rfiA1 THR 261 HB -0.14 0.03 -0.04 -0.04 4.32 4.13 1rfiA1 THR 261 HG23 -0.06 0.01 -0.28 -0.04 1.22 0.86 1rfiA1 HIS 262 H 0.36 0.15 0.10 -0.55 8.41 8.48 1rfiA1 HIS 262 HA 0.31 0.06 0.92 -0.75 4.63 5.17 1rfiA1 HIS 262 HB2 0.08 0.05 0.02 -0.04 3.26 3.37 1rfiA1 HIS 262 HB3 0.23 -0.09 0.21 -0.04 3.20 3.50 1rfiA1 HIS 262 HD2 -0.94 0.00 -0.03 -0.04 6.97 5.96 1rfiA1 HIS 262 HE1 0.37 -0.07 0.01 -0.04 7.75 8.02 1rfiA1 HIS 263 H 0.06 0.47 0.07 -0.55 8.41 8.46 1rfiA1 HIS 263 HA -0.07 0.08 0.38 -0.75 4.63 4.27 1rfiA1 HIS 263 HB2 -0.20 -0.13 -0.09 -0.04 3.26 2.80 1rfiA1 HIS 263 HB3 -0.13 0.13 0.03 -0.04 3.20 3.18 1rfiA1 HIS 263 HD2 -0.54 -0.08 -0.03 -0.04 6.97 6.28 1rfiA1 HIS 263 HE1 -0.11 0.15 0.11 -0.04 7.75 7.86 1rfiA1 THR 264 H -0.17 0.03 -0.24 -0.55 8.28 7.35 1rfiA1 THR 264 HA -0.11 -0.06 0.34 -0.75 4.39 3.81 1rfiA1 THR 264 HB -0.13 -0.01 -0.14 -0.04 4.32 4.00 1rfiA1 THR 264 HG23 0.01 0.01 -0.33 -0.04 1.22 0.86 1rfiA1 LYS 265 H -0.13 0.18 0.18 -0.55 8.42 8.10 1rfiA1 LYS 265 HA -0.02 0.41 0.93 -0.75 4.32 4.88 1rfiA1 LYS 265 HB2 -0.46 0.32 0.05 -0.04 1.87 1.73 1rfiA1 LYS 265 HB3 -0.93 -0.02 -0.09 -0.04 1.79 0.71 1rfiA1 LYS 265 HG2 -0.18 0.09 -0.40 -0.04 1.46 0.93 1rfiA1 LYS 265 HG3 -0.15 -0.01 -0.25 -0.04 1.46 1.01 1rfiA1 LYS 265 HD2 -0.29 -0.04 0.08 -0.04 1.69 1.39 1rfiA1 LYS 265 HD3 -0.21 -0.02 0.06 -0.04 1.68 1.47 1rfiA1 LYS 265 HE2 -0.65 -0.01 0.08 -0.04 2.99 2.36 1rfiA1 LYS 265 HE3 -0.03 0.17 -0.11 -0.04 2.99 2.98 1rfiA1 MET 266 H 0.22 0.54 0.23 -0.55 8.47 8.91 1rfiA1 MET 266 HA 0.23 0.33 1.03 -0.75 4.52 5.36 1rfiA1 MET 266 HB2 -0.05 0.00 -0.19 -0.04 2.15 1.87 1rfiA1 MET 266 HB3 -0.20 -0.10 -0.09 -0.04 2.03 1.60 1rfiA1 MET 266 HG2 -0.10 -0.08 -0.37 -0.04 2.63 2.04 1rfiA1 MET 266 HG3 0.08 0.19 0.01 -0.04 2.56 2.80 1rfiA1 MET 266 HE3 -0.73 -0.02 -0.14 -0.04 2.10 1.17 1rfiA1 MET 267 H 0.21 0.70 0.41 -0.55 8.47 9.24 1rfiA1 MET 267 HA 0.13 0.32 1.08 -0.75 4.52 5.30 1rfiA1 MET 267 HB2 0.04 -0.05 0.08 -0.04 2.15 2.17 1rfiA1 MET 267 HB3 0.02 0.06 0.00 -0.04 2.03 2.07 1rfiA1 MET 267 HG2 0.16 0.03 -0.11 -0.04 2.63 2.68 1rfiA1 MET 267 HG3 0.15 -0.04 -0.15 -0.04 2.56 2.48 1rfiA1 MET 267 HE3 -0.20 -0.02 -0.14 -0.04 2.10 1.70 1rfiA1 LEU 268 H -0.12 0.55 0.31 -0.55 8.37 8.57 1rfiA1 LEU 268 HA -0.06 0.26 0.95 -0.75 4.35 4.75 1rfiA1 LEU 268 HB2 -1.03 -0.13 0.21 -0.04 1.64 0.65 1rfiA1 LEU 268 HB3 -0.39 0.05 0.03 -0.04 1.64 1.28 1rfiA1 LEU 268 HG -0.10 -0.02 -0.13 -0.04 1.64 1.34 1rfiA1 LEU 268 HD13 -0.20 -0.00 -0.07 -0.04 0.93 0.61 1rfiA1 LEU 268 HD23 0.01 0.04 -0.06 -0.04 0.89 0.84 1rfiA1 LEU 269 H -0.08 0.78 0.24 -0.55 8.37 8.76 1rfiA1 LEU 269 HA -0.11 0.20 1.03 -0.75 4.35 4.71 1rfiA1 LEU 269 HB2 -0.32 -0.05 0.13 -0.04 1.64 1.35 1rfiA1 LEU 269 HB3 -0.36 0.05 -0.05 -0.04 1.64 1.25 1rfiA1 LEU 269 HG -0.06 -0.07 -0.36 -0.04 1.64 1.12 1rfiA1 LEU 269 HD13 0.01 0.02 -0.16 -0.04 0.93 0.76 1rfiA1 LEU 269 HD23 -0.04 0.03 -0.19 -0.04 0.89 0.65 1rfiA1 LEU 270 H 0.10 0.61 0.27 -0.55 8.37 8.80 1rfiA1 LEU 270 HA -0.12 0.15 1.01 -0.75 4.35 4.64 1rfiA1 LEU 270 HB2 0.22 -0.05 -0.01 -0.04 1.64 1.76 1rfiA1 LEU 270 HB3 0.12 -0.03 0.15 -0.04 1.64 1.84 1rfiA1 LEU 270 HG 0.02 0.05 -0.25 -0.04 1.64 1.42 1rfiA1 LEU 270 HD13 0.04 0.03 -0.02 -0.04 0.93 0.93 1rfiA1 LEU 270 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.62 1rfiA1 TYR 271 H -0.02 0.83 0.40 -0.55 8.29 8.95 1rfiA1 TYR 271 HA -0.02 0.21 0.95 -0.75 4.56 4.94 1rfiA1 TYR 271 HB2 0.04 -0.16 -0.03 -0.04 3.06 2.87 1rfiA1 TYR 271 HB3 0.00 -0.18 0.08 -0.04 2.98 2.84 1rfiA1 TYR 271 HD2 -0.03 -0.06 -0.55 -0.04 7.15 6.46 1rfiA1 TYR 271 HE2 0.00 0.04 -0.27 -0.04 6.85 6.58 1rfiA1 GLU 272 H 0.14 0.56 0.31 -0.55 8.60 9.05 1rfiA1 GLU 272 HA 0.08 0.09 0.55 -0.75 4.29 4.26 1rfiA1 GLU 272 HB2 0.07 -0.05 0.20 -0.04 2.09 2.27 1rfiA1 GLU 272 HB3 0.06 -0.02 0.06 -0.04 1.99 2.05 1rfiA1 GLU 272 HG2 0.04 -0.01 0.06 -0.04 2.34 2.40 1rfiA1 GLU 272 HG3 0.05 0.09 0.02 -0.04 2.34 2.46 1rfiA1 GLU 273 H 0.16 -0.02 -0.19 -0.55 8.60 8.00 1rfiA1 GLU 273 HA 0.08 0.15 0.50 -0.75 4.29 4.27 1rfiA1 GLU 273 HB2 0.03 0.01 0.00 -0.04 2.09 2.09 1rfiA1 GLU 273 HB3 0.04 0.04 0.06 -0.04 1.99 2.08 1rfiA1 GLU 273 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 1rfiA1 GLU 273 HG3 0.03 0.02 -0.13 -0.04 2.34 2.22 1rfiA1 GLY 274 H 0.25 0.22 -0.25 -0.55 8.43 8.10 1rfiA1 GLY 274 HA2 0.35 -0.01 0.27 -0.51 4.01 4.10 1rfiA1 GLY 274 HA3 0.25 0.21 0.59 -0.51 4.01 4.55 1rfiA1 LEU 275 H 0.23 0.58 0.30 -0.55 8.37 8.93 1rfiA1 LEU 275 HA -0.09 0.22 1.07 -0.75 4.35 4.80 1rfiA1 LEU 275 HB2 -0.52 -0.00 -0.13 -0.04 1.64 0.95 1rfiA1 LEU 275 HB3 -0.23 0.02 0.01 -0.04 1.64 1.40 1rfiA1 LEU 275 HG 0.16 0.01 -0.37 -0.04 1.64 1.40 1rfiA1 LEU 275 HD13 0.11 0.02 -0.18 -0.04 0.93 0.84 1rfiA1 LEU 275 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.66 1rfiA1 ARG 276 H -0.11 0.62 0.35 -0.55 8.46 8.76 1rfiA1 ARG 276 HA -0.06 0.25 0.94 -0.75 4.34 4.72 1rfiA1 ARG 276 HB2 0.33 0.01 -0.14 -0.04 1.90 2.06 1rfiA1 ARG 276 HB3 0.05 -0.07 0.02 -0.04 1.80 1.76 1rfiA1 ARG 276 HG2 -0.03 -0.04 -0.18 -0.04 1.67 1.38 1rfiA1 ARG 276 HG3 -0.07 0.16 -0.11 -0.04 1.67 1.61 1rfiA1 ARG 276 HD2 0.18 -0.04 -0.11 -0.04 3.22 3.21 1rfiA1 ARG 276 HD3 0.11 0.02 -0.08 -0.04 3.22 3.22 1rfiA1 VAL 277 H -0.02 0.26 0.19 -0.55 8.24 8.12 1rfiA1 VAL 277 HA 0.12 0.29 1.12 -0.75 4.13 4.91 1rfiA1 VAL 277 HB 0.46 -0.03 0.13 -0.04 2.12 2.64 1rfiA1 VAL 277 HG13 0.41 -0.00 -0.14 -0.04 0.97 1.19 1rfiA1 VAL 277 HG23 0.40 -0.01 -0.12 -0.04 0.95 1.18 1rfiA1 VAL 278 H 0.13 0.73 0.37 -0.55 8.24 8.92 1rfiA1 VAL 278 HA 0.09 0.34 1.18 -0.75 4.13 5.00 1rfiA1 VAL 278 HB 0.08 -0.14 0.17 -0.04 2.12 2.19 1rfiA1 VAL 278 HG13 0.07 0.01 -0.18 -0.04 0.97 0.83 1rfiA1 VAL 278 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.70 1rfiA1 ILE 279 H 0.52 0.58 0.30 -0.55 8.25 9.10 1rfiA1 ILE 279 HA 0.30 0.23 1.16 -0.75 4.18 5.12 1rfiA1 ILE 279 HB 0.51 -0.01 0.09 -0.04 1.89 2.45 1rfiA1 ILE 279 HG12 0.17 0.02 -0.08 -0.04 1.49 1.56 1rfiA1 ILE 279 HG13 0.46 -0.09 -0.43 -0.04 1.21 1.11 1rfiA1 ILE 279 HG23 0.13 0.00 -0.14 -0.04 0.93 0.87 1rfiA1 ILE 279 HD13 0.24 -0.01 -0.15 -0.04 0.88 0.93 1rfiA1 HIS 280 H 0.08 0.68 0.30 -0.55 8.41 8.92 1rfiA1 HIS 280 HA 0.21 0.18 0.89 -0.75 4.63 5.15 1rfiA1 HIS 280 HB2 0.05 -0.01 0.27 -0.04 3.26 3.53 1rfiA1 HIS 280 HB3 0.17 -0.01 -0.20 -0.04 3.20 3.11 1rfiA1 HIS 280 HD2 0.17 0.03 -0.36 -0.04 6.97 6.76 1rfiA1 HIS 280 HE1 0.37 0.12 -0.10 -0.04 7.75 8.10 1rfiA1 THR 281 H 0.12 0.22 0.28 -0.55 8.28 8.35 1rfiA1 THR 281 HA -0.07 0.24 1.00 -0.75 4.39 4.81 1rfiA1 THR 281 HB 0.02 0.20 0.24 -0.04 4.32 4.74 1rfiA1 THR 281 HG23 0.15 0.04 -0.03 -0.04 1.22 1.33 1rfiA1 SER 282 H 0.10 0.06 0.05 -0.55 8.46 8.12 1rfiA1 SER 282 HA -0.18 0.15 0.62 -0.75 4.49 4.33 1rfiA1 SER 282 HB2 -0.57 -0.04 0.01 -0.04 3.95 3.32 1rfiA1 SER 282 HB3 -0.97 0.08 -0.06 -0.04 3.93 2.95 1rfiA1 ASN 283 H -0.20 0.11 0.20 -0.55 8.53 8.09 1rfiA1 ASN 283 HA 0.01 0.10 0.71 -0.75 4.76 4.82 1rfiA1 ASN 283 HB2 -0.10 -0.05 0.07 -0.04 2.88 2.75 1rfiA1 ASN 283 HB3 -0.05 -0.00 0.03 -0.04 2.79 2.73 1rfiA1 ASN 283 HD21 0.22 0.08 0.06 -0.04 7.03 7.35 1rfiA1 ASN 283 HD22 -0.26 -0.00 0.10 -0.04 7.74 7.53 1rfiA1 LEU 284 H -0.08 0.50 0.18 -0.55 8.37 8.42 1rfiA1 LEU 284 HA 0.51 0.22 0.71 -0.75 4.35 5.03 1rfiA1 LEU 284 HB2 0.04 -0.05 0.24 -0.04 1.64 1.83 1rfiA1 LEU 284 HB3 0.42 -0.02 0.08 -0.04 1.64 2.07 1rfiA1 LEU 284 HG 0.05 0.02 -0.04 -0.04 1.64 1.62 1rfiA1 LEU 284 HD13 0.20 0.01 -0.12 -0.04 0.93 0.98 1rfiA1 LEU 284 HD23 0.43 0.04 -0.20 -0.04 0.89 1.11 1rfiA1 ILE 285 H -0.14 0.60 -0.26 -0.55 8.25 7.90 1rfiA1 ILE 285 HA -0.57 0.09 0.58 -0.75 4.18 3.52 1rfiA1 ILE 285 HB -0.20 -0.04 -0.00 -0.04 1.89 1.61 1rfiA1 ILE 285 HG12 -0.12 0.04 -0.23 -0.04 1.49 1.13 1rfiA1 ILE 285 HG13 -0.19 -0.25 -0.31 -0.04 1.21 0.42 1rfiA1 ILE 285 HG23 -0.04 0.02 -0.53 -0.04 0.93 0.33 1rfiA1 ILE 285 HD13 -0.06 0.04 -0.13 -0.04 0.88 0.69 1rfiA1 HIS 286 H -0.73 0.16 0.09 -0.55 8.41 7.39 1rfiA1 HIS 286 HA -1.04 0.15 0.14 -0.75 4.63 3.12 1rfiA1 HIS 286 HB2 -0.59 0.04 0.06 -0.04 3.26 2.73 1rfiA1 HIS 286 HB3 -0.34 -0.04 0.11 -0.04 3.20 2.88 1rfiA1 HIS 286 HD2 0.31 0.04 -0.04 -0.04 6.97 7.23 1rfiA1 HIS 286 HE1 -0.78 0.03 -0.09 -0.04 7.75 6.86 1rfiA1 ALA 287 H -0.13 0.05 -0.18 -0.55 8.40 7.59 1rfiA1 ALA 287 HA -0.01 0.09 0.29 -0.75 4.34 3.94 1rfiA1 ALA 287 HB3 0.01 0.03 0.00 -0.04 1.41 1.40 1rfiA1 ASP 288 H -0.14 0.23 -0.45 -0.55 8.40 7.50 1rfiA1 ASP 288 HA -0.23 0.12 0.40 -0.75 4.63 4.16 1rfiA1 ASP 288 HB2 -0.13 0.05 0.07 -0.04 2.71 2.67 1rfiA1 ASP 288 HB3 -0.45 0.04 0.07 -0.04 2.70 2.33 1rfiA1 TRP 289 H 0.11 0.35 -0.38 -0.55 7.97 7.51 1rfiA1 TRP 289 HA -0.02 0.22 0.79 -0.75 4.62 4.85 1rfiA1 TRP 289 HB2 0.09 0.04 0.04 -0.04 3.23 3.35 1rfiA1 TRP 289 HB3 -0.00 -0.07 0.19 -0.04 3.23 3.31 1rfiA1 TRP 289 HD1 -0.25 0.17 -0.02 -0.04 7.22 7.09 1rfiA1 TRP 289 HE1 0.11 0.34 -0.04 -0.04 10.20 10.57 1rfiA1 TRP 289 HE3 -0.16 -0.00 0.11 -0.04 7.59 7.49 1rfiA1 TRP 289 HZ2 0.04 0.07 -0.15 -0.04 7.44 7.37 1rfiA1 TRP 289 HZ3 -0.16 0.07 -0.19 -0.04 7.13 6.81 1rfiA1 TRP 289 HH2 -0.33 0.05 -0.13 -0.04 7.19 6.74 1rfiA1 HIS 290 H 0.05 0.19 -0.29 -0.55 8.41 7.82 1rfiA1 HIS 290 HA 0.03 0.14 0.76 -0.75 4.63 4.81 1rfiA1 HIS 290 HB2 -0.45 0.07 -0.02 -0.04 3.26 2.82 1rfiA1 HIS 290 HB3 -0.08 -0.05 0.18 -0.04 3.20 3.21 1rfiA1 HIS 290 HD2 0.07 0.03 0.03 -0.04 6.97 7.06 1rfiA1 HIS 290 HE1 0.10 0.01 -0.07 -0.04 7.75 7.75 1rfiA1 GLN 291 H -0.02 0.15 0.07 -0.55 8.47 8.12 1rfiA1 GLN 291 HA -0.13 0.24 0.92 -0.75 4.36 4.63 1rfiA1 GLN 291 HB2 -0.10 -0.07 0.05 -0.04 2.15 2.00 1rfiA1 GLN 291 HB3 -0.12 -0.03 0.18 -0.04 2.02 2.02 1rfiA1 GLN 291 HG2 -0.30 0.38 -0.01 -0.04 2.40 2.44 1rfiA1 GLN 291 HG3 -0.92 -0.18 -0.41 -0.04 2.39 0.83 1rfiA1 GLN 291 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 1rfiA1 GLN 291 HE22 -0.12 0.51 -0.01 -0.04 7.69 8.03 1rfiA1 LYS 292 H -0.08 0.17 -0.20 -0.55 8.42 7.76 1rfiA1 LYS 292 HA -0.15 0.17 0.76 -0.75 4.32 4.35 1rfiA1 LYS 292 HB2 -0.16 0.09 -0.09 -0.04 1.87 1.66 1rfiA1 LYS 292 HB3 -0.15 0.11 -0.04 -0.04 1.79 1.67 1rfiA1 LYS 292 HG2 -0.12 -0.08 -0.23 -0.04 1.46 0.99 1rfiA1 LYS 292 HG3 -0.13 0.06 -0.00 -0.04 1.46 1.35 1rfiA1 LYS 292 HD2 -0.24 -0.03 -0.02 -0.04 1.69 1.36 1rfiA1 LYS 292 HD3 -0.14 0.11 -0.11 -0.04 1.68 1.50 1rfiA1 LYS 292 HE2 -0.11 0.04 -0.21 -0.04 2.99 2.66 1rfiA1 LYS 292 HE3 -0.15 -0.05 -0.10 -0.04 2.99 2.65 1rfiA1 THR 293 H -0.19 0.59 -0.17 -0.55 8.28 7.96 1rfiA1 THR 293 HA -0.03 0.15 0.79 -0.75 4.39 4.54 1rfiA1 THR 293 HB -0.23 -0.12 0.06 -0.04 4.32 3.99 1rfiA1 THR 293 HG23 0.26 -0.01 -0.11 -0.04 1.22 1.32 1rfiA1 GLN 294 H -0.07 0.30 0.18 -0.55 8.47 8.34 1rfiA1 GLN 294 HA -0.03 0.07 0.84 -0.75 4.36 4.49 1rfiA1 GLN 294 HB2 -0.26 -0.02 -0.02 -0.04 2.15 1.81 1rfiA1 GLN 294 HB3 -0.20 -0.07 -0.00 -0.04 2.02 1.71 1rfiA1 GLN 294 HG2 -0.18 -0.11 -0.64 -0.04 2.40 1.43 1rfiA1 GLN 294 HG3 -0.41 0.22 -0.03 -0.04 2.39 2.13 1rfiA1 GLN 294 HE21 -0.56 -0.10 0.07 -0.04 6.97 6.33 1rfiA1 GLN 294 HE22 -0.40 0.43 0.17 -0.04 7.69 7.85 1rfiA1 GLY 295 H 0.08 0.11 0.19 -0.55 8.43 8.27 1rfiA1 GLY 295 HA2 0.00 0.37 1.09 -0.51 4.01 4.96 1rfiA1 GLY 295 HA3 0.31 0.02 0.32 -0.51 4.01 4.15 1rfiA1 ILE 296 H 0.01 0.70 0.37 -0.55 8.25 8.78 1rfiA1 ILE 296 HA 0.32 0.12 0.96 -0.75 4.18 4.82 1rfiA1 ILE 296 HB 0.17 0.01 -0.01 -0.04 1.89 2.02 1rfiA1 ILE 296 HG12 0.07 -0.04 -0.20 -0.04 1.49 1.29 1rfiA1 ILE 296 HG13 0.03 -0.12 -0.73 -0.04 1.21 0.36 1rfiA1 ILE 296 HG23 0.13 -0.01 -0.30 -0.04 0.93 0.71 1rfiA1 ILE 296 HD13 0.09 0.00 -0.30 -0.04 0.88 0.63 1rfiA1 TRP 297 H 0.54 0.71 0.36 -0.55 7.97 9.04 1rfiA1 TRP 297 HA 0.43 0.42 1.10 -0.75 4.62 5.82 1rfiA1 TRP 297 HB2 0.47 -0.04 0.10 -0.04 3.23 3.72 1rfiA1 TRP 297 HB3 0.28 -0.07 0.23 -0.04 3.23 3.63 1rfiA1 TRP 297 HD1 0.56 0.14 -0.06 -0.04 7.22 7.83 1rfiA1 TRP 297 HE1 0.21 0.07 -0.06 -0.04 10.20 10.38 1rfiA1 TRP 297 HE3 0.19 -0.14 -0.08 -0.04 7.59 7.51 1rfiA1 TRP 297 HZ2 -0.11 -0.05 -0.00 -0.04 7.44 7.24 1rfiA1 TRP 297 HZ3 0.19 -0.07 -0.10 -0.04 7.13 7.11 1rfiA1 TRP 297 HH2 -0.44 -0.06 0.01 -0.04 7.19 6.66 1rfiA1 LEU 298 H -0.18 0.62 0.24 -0.55 8.37 8.51 1rfiA1 LEU 298 HA -0.33 0.09 1.06 -0.75 4.35 4.41 1rfiA1 LEU 298 HB2 -0.06 0.00 0.16 -0.04 1.64 1.70 1rfiA1 LEU 298 HB3 -0.14 0.13 0.00 -0.04 1.64 1.58 1rfiA1 LEU 298 HG -0.04 -0.03 -0.15 -0.04 1.64 1.38 1rfiA1 LEU 298 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.78 1rfiA1 LEU 298 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.64 1rfiA1 SER 299 H -0.85 0.55 0.33 -0.55 8.46 7.95 1rfiA1 SER 299 HA -1.07 0.05 0.58 -0.75 4.49 3.29 1rfiA1 SER 299 HB2 -0.27 -0.03 0.20 -0.04 3.95 3.81 1rfiA1 SER 299 HB3 -0.39 -0.01 0.25 -0.04 3.93 3.74 1rfiA1 PRO 300 HA -0.20 0.11 0.60 -0.51 4.44 4.44 1rfiA1 PRO 300 HB2 -0.14 0.09 -0.13 -0.04 2.28 2.06 1rfiA1 PRO 300 HB3 -0.09 0.04 0.09 -0.04 2.02 2.03 1rfiA1 PRO 300 HG2 0.03 -0.07 -0.08 -0.04 2.03 1.86 1rfiA1 PRO 300 HG3 0.01 0.13 -0.02 -0.04 2.03 2.11 1rfiA1 PRO 300 HD2 -0.29 -0.01 0.19 -0.04 3.68 3.53 1rfiA1 PRO 300 HD3 -0.07 0.18 0.18 -0.04 3.65 3.89 1rfiA1 LEU 301 H -0.13 0.10 0.10 -0.55 8.37 7.89 1rfiA1 LEU 301 HA -0.05 0.15 0.59 -0.75 4.35 4.28 1rfiA1 LEU 301 HB2 -0.05 0.06 0.07 -0.04 1.64 1.68 1rfiA1 LEU 301 HB3 -0.03 -0.06 0.14 -0.04 1.64 1.65 1rfiA1 LEU 301 HG 0.08 0.00 -0.39 -0.04 1.64 1.29 1rfiA1 LEU 301 HD13 0.19 0.02 -0.25 -0.04 0.93 0.84 1rfiA1 LEU 301 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.71 1rfiA1 TYR 302 H -0.00 0.70 0.35 -0.55 8.29 8.78 1rfiA1 TYR 302 HA 0.09 0.14 0.71 -0.75 4.56 4.75 1rfiA1 TYR 302 HB2 0.11 -0.08 0.19 -0.04 3.06 3.23 1rfiA1 TYR 302 HB3 0.16 0.00 -0.10 -0.04 2.98 3.00 1rfiA1 TYR 302 HD2 0.08 0.01 -0.06 -0.04 7.15 7.14 1rfiA1 TYR 302 HE2 0.10 -0.09 -0.02 -0.04 6.85 6.80 1rfiA1 PRO 303 HA 0.17 0.17 0.65 -0.51 4.44 4.92 1rfiA1 PRO 303 HB2 0.07 0.09 0.06 -0.04 2.28 2.46 1rfiA1 PRO 303 HB3 0.08 0.03 0.16 -0.04 2.02 2.25 1rfiA1 PRO 303 HG2 0.10 -0.07 0.11 -0.04 2.03 2.13 1rfiA1 PRO 303 HG3 0.08 0.01 0.12 -0.04 2.03 2.20 1rfiA1 PRO 303 HD2 0.23 0.19 0.38 -0.04 3.68 4.44 1rfiA1 PRO 303 HD3 0.14 0.32 0.32 -0.04 3.65 4.38 1rfiA1 ARG 304 H 0.06 0.14 0.17 -0.55 8.46 8.27 1rfiA1 ARG 304 HA -0.46 0.18 0.70 -0.75 4.34 4.01 1rfiA1 ARG 304 HB2 -0.08 0.00 0.09 -0.04 1.90 1.87 1rfiA1 ARG 304 HB3 -0.08 -0.08 -0.01 -0.04 1.80 1.59 1rfiA1 ARG 304 HG2 -0.24 0.13 0.09 -0.04 1.67 1.61 1rfiA1 ARG 304 HG3 -0.69 0.02 0.00 -0.04 1.67 0.97 1rfiA1 ARG 304 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1rfiA1 ARG 304 HD3 -0.07 -0.05 -0.02 -0.04 3.22 3.04 1rfiA1 ILE 305 H -0.14 0.83 0.32 -0.55 8.25 8.70 1rfiA1 ILE 305 HA -0.01 -0.03 0.58 -0.75 4.18 3.97 1rfiA1 ILE 305 HB -0.03 0.13 0.06 -0.04 1.89 2.01 1rfiA1 ILE 305 HG12 0.02 -0.15 -0.16 -0.04 1.49 1.16 1rfiA1 ILE 305 HG13 0.01 -0.03 -0.37 -0.04 1.21 0.78 1rfiA1 ILE 305 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.70 1rfiA1 ILE 305 HD13 0.04 0.05 -0.31 -0.04 0.88 0.63 1rfiA1 ALA 306 H -0.02 0.10 0.15 -0.55 8.40 8.09 1rfiA1 ALA 306 HA -0.02 0.03 0.37 -0.75 4.34 3.95 1rfiA1 ALA 306 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 1rfiA1 ASP 307 H -0.03 0.12 0.19 -0.55 8.40 8.13 1rfiA1 ASP 307 HA -0.04 0.19 0.37 -0.75 4.63 4.40 1rfiA1 GLY 308 H -0.05 -0.07 -0.80 -0.55 8.43 6.97 1rfiA1 GLY 308 HA2 -0.08 0.19 0.82 -0.51 4.01 4.43 1rfiA1 GLY 308 HA3 -0.06 -0.06 0.25 -0.51 4.01 3.62 1rfiA1 THR 309 H -0.11 0.73 -0.01 -0.55 8.28 8.34 1rfiA1 THR 309 HA -0.29 0.17 0.94 -0.75 4.39 4.46 1rfiA1 THR 309 HB -0.06 -0.10 -0.11 -0.04 4.32 4.00 1rfiA1 THR 309 HG23 -0.03 0.06 -0.14 -0.04 1.22 1.06 1rfiA1 HIS 310 H -0.14 0.15 0.10 -0.55 8.41 7.97 1rfiA1 HIS 310 HA 0.01 0.24 0.89 -0.75 4.63 5.01 1rfiA1 HIS 310 HB2 0.01 -0.04 0.21 -0.04 3.26 3.41 1rfiA1 HIS 310 HB3 0.01 0.02 0.04 -0.04 3.20 3.22 1rfiA1 HIS 310 HD2 0.00 0.04 -0.10 -0.04 6.97 6.87 1rfiA1 HIS 310 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1rfiA1 LYS 311 H 0.06 0.44 0.08 -0.55 8.42 8.44 1rfiA1 LYS 311 HA 0.06 0.11 0.57 -0.75 4.32 4.31 1rfiA1 LYS 311 HB2 0.04 -0.14 0.12 -0.04 1.87 1.85 1rfiA1 LYS 311 HB3 0.04 0.12 -0.08 -0.04 1.79 1.83 1rfiA1 LYS 311 HG2 0.02 -0.02 -0.26 -0.04 1.46 1.16 1rfiA1 LYS 311 HG3 0.03 0.09 -0.16 -0.04 1.46 1.38 1rfiA1 LYS 311 HD2 0.03 0.04 -0.07 -0.04 1.69 1.65 1rfiA1 LYS 311 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.58 1rfiA1 LYS 311 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 1rfiA1 LYS 311 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1rfiA1 SER 312 H 0.05 0.12 0.17 -0.55 8.46 8.25 1rfiA1 SER 312 HA 0.07 0.20 0.48 -0.75 4.49 4.49 1rfiA1 SER 312 HB2 0.07 0.04 0.08 -0.04 3.95 4.10 1rfiA1 SER 312 HB3 0.06 0.03 0.09 -0.04 3.93 4.07 1rfiA1 GLY 313 H 0.05 -0.01 -0.07 -0.55 8.43 7.85 1rfiA1 GLY 313 HA2 0.04 -0.03 0.31 -0.51 4.01 3.83 1rfiA1 GLY 313 HA3 0.05 0.32 0.58 -0.51 4.01 4.45 1rfiA1 GLU 314 H 0.05 -0.02 -0.19 -0.55 8.60 7.89 1rfiA1 GLU 314 HA 0.05 0.08 0.55 -0.75 4.29 4.22 1rfiA1 GLU 314 HB2 0.08 0.07 -0.05 -0.04 2.09 2.15 1rfiA1 GLU 314 HB3 0.07 -0.02 0.00 -0.04 1.99 2.01 1rfiA1 GLU 314 HG2 0.18 0.03 -0.01 -0.04 2.34 2.51 1rfiA1 GLU 314 HG3 0.10 0.29 -0.08 -0.04 2.34 2.60 1rfiA1 SER 315 H 0.04 -0.10 0.16 -0.55 8.46 8.02 1rfiA1 SER 315 HA -0.01 0.37 1.00 -0.75 4.49 5.10 1rfiA1 SER 315 HB2 -0.04 0.46 0.24 -0.04 3.95 4.57 1rfiA1 SER 315 HB3 0.01 0.15 0.15 -0.04 3.93 4.20 1rfiA1 PRO 316 HA -0.19 0.04 0.50 -0.51 4.44 4.28 1rfiA1 PRO 316 HB2 -0.12 0.08 -0.01 -0.04 2.28 2.19 1rfiA1 PRO 316 HB3 -0.07 0.00 0.15 -0.04 2.02 2.06 1rfiA1 PRO 316 HG2 -0.09 0.14 0.16 -0.04 2.03 2.20 1rfiA1 PRO 316 HG3 -0.04 0.06 0.14 -0.04 2.03 2.15 1rfiA1 PRO 316 HD2 -0.04 0.33 0.37 -0.04 3.68 4.30 1rfiA1 PRO 316 HD3 -0.03 0.10 0.24 -0.04 3.65 3.93 1rfiA1 THR 317 H -0.26 0.15 -0.32 -0.55 8.28 7.30 1rfiA1 THR 317 HA -0.64 0.22 0.62 -0.75 4.39 3.83 1rfiA1 THR 317 HB -1.49 -0.03 -0.06 -0.04 4.32 2.70 1rfiA1 THR 317 HG23 -0.53 0.02 -0.23 -0.04 1.22 0.44 1rfiA1 HIS 318 H -0.24 0.54 -0.31 -0.55 8.41 7.85 1rfiA1 HIS 318 HA 0.01 -0.02 0.33 -0.75 4.63 4.20 1rfiA1 HIS 318 HB2 0.03 0.28 -0.09 -0.04 3.26 3.45 1rfiA1 HIS 318 HB3 0.01 -0.14 0.18 -0.04 3.20 3.21 1rfiA1 HIS 318 HD2 0.02 -0.09 0.01 -0.04 6.97 6.87 1rfiA1 HIS 318 HE1 0.09 0.00 -0.02 -0.04 7.75 7.77 1rfiA1 PHE 319 H 0.11 0.12 -0.24 -0.55 8.34 7.78 1rfiA1 PHE 319 HA -0.03 0.08 0.31 -0.75 4.62 4.23 1rfiA1 PHE 319 HB2 -0.10 0.19 0.08 -0.04 3.15 3.28 1rfiA1 PHE 319 HB3 -0.02 -0.02 0.12 -0.04 3.06 3.09 1rfiA1 PHE 319 HD2 -0.07 0.05 -0.15 -0.04 7.28 7.06 1rfiA1 PHE 319 HE2 -0.04 0.02 -0.11 -0.04 7.38 7.21 1rfiA1 PHE 319 HZ 0.27 0.01 -0.09 -0.04 7.32 7.48 1rfiA1 LYS 320 H 0.15 0.01 -0.13 -0.55 8.42 7.91 1rfiA1 LYS 320 HA 0.07 0.10 0.30 -0.75 4.32 4.04 1rfiA1 LYS 320 HB2 0.05 0.09 0.10 -0.04 1.87 2.07 1rfiA1 LYS 320 HB3 0.07 -0.16 0.12 -0.04 1.79 1.78 1rfiA1 LYS 320 HG2 0.05 -0.06 -0.17 -0.04 1.46 1.24 1rfiA1 LYS 320 HG3 0.01 -0.05 -0.16 -0.04 1.46 1.21 1rfiA1 LYS 320 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 1rfiA1 LYS 320 HD3 0.05 0.03 -0.11 -0.04 1.68 1.60 1rfiA1 LYS 320 HE2 0.12 -0.11 0.03 -0.04 2.99 2.98 1rfiA1 LYS 320 HE3 0.05 -0.13 -0.13 -0.04 2.99 2.74 1rfiA1 ALA 321 H 0.06 0.05 -0.09 -0.55 8.40 7.88 1rfiA1 ALA 321 HA 0.02 0.05 0.49 -0.75 4.34 4.15 1rfiA1 ALA 321 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 1rfiA1 ASN 322 H -0.01 0.63 -0.15 -0.55 8.53 8.45 1rfiA1 ASN 322 HA -0.05 0.01 0.46 -0.75 4.76 4.42 1rfiA1 ASN 322 HB2 -0.14 0.03 0.16 -0.04 2.88 2.89 1rfiA1 ASN 322 HB3 -0.12 -0.03 0.03 -0.04 2.79 2.63 1rfiA1 ASN 322 HD21 -0.04 -0.00 -0.01 -0.04 7.03 6.94 1rfiA1 ASN 322 HD22 -0.06 -0.13 -0.10 -0.04 7.74 7.41 1rfiA1 LEU 323 H -0.21 0.78 -0.02 -0.55 8.37 8.37 1rfiA1 LEU 323 HA -0.10 -0.01 0.44 -0.75 4.35 3.93 1rfiA1 LEU 323 HB2 -0.55 0.02 0.09 -0.04 1.64 1.15 1rfiA1 LEU 323 HB3 -0.12 0.11 0.16 -0.04 1.64 1.75 1rfiA1 LEU 323 HG 0.02 -0.02 -0.23 -0.04 1.64 1.37 1rfiA1 LEU 323 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 1rfiA1 LEU 323 HD23 0.15 0.00 -0.07 -0.04 0.89 0.93 1rfiA1 ILE 324 H -0.02 0.60 -0.07 -0.55 8.25 8.20 1rfiA1 ILE 324 HA 0.04 -0.02 0.46 -0.75 4.18 3.90 1rfiA1 ILE 324 HB -0.01 0.12 0.20 -0.04 1.89 2.15 1rfiA1 ILE 324 HG12 -0.19 -0.05 0.06 -0.04 1.49 1.26 1rfiA1 ILE 324 HG13 -0.08 -0.01 0.04 -0.04 1.21 1.12 1rfiA1 ILE 324 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.78 1rfiA1 ILE 324 HD13 -0.38 -0.00 -0.10 -0.04 0.88 0.35 1rfiA1 SER 325 H 0.06 0.64 -0.12 -0.55 8.46 8.50 1rfiA1 SER 325 HA 0.14 -0.03 0.38 -0.75 4.49 4.23 1rfiA1 SER 325 HB2 0.04 0.17 0.14 -0.04 3.95 4.26 1rfiA1 SER 325 HB3 0.11 -0.04 -0.04 -0.04 3.93 3.92 1rfiA1 TYR 326 H 0.27 0.49 -0.28 -0.55 8.29 8.22 1rfiA1 TYR 326 HA 0.49 0.01 0.40 -0.75 4.56 4.71 1rfiA1 TYR 326 HB2 0.21 0.03 0.10 -0.04 3.06 3.36 1rfiA1 TYR 326 HB3 0.09 0.14 0.20 -0.04 2.98 3.36 1rfiA1 TYR 326 HD2 0.17 0.01 -0.06 -0.04 7.15 7.22 1rfiA1 TYR 326 HE2 0.03 0.09 0.01 -0.04 6.85 6.94 1rfiA1 LEU 327 H 0.20 0.62 -0.05 -0.55 8.37 8.59 1rfiA1 LEU 327 HA 0.01 -0.01 0.33 -0.75 4.35 3.92 1rfiA1 LEU 327 HB2 0.11 0.11 0.09 -0.04 1.64 1.91 1rfiA1 LEU 327 HB3 0.08 -0.11 -0.02 -0.04 1.64 1.55 1rfiA1 LEU 327 HG 0.14 0.25 0.02 -0.04 1.64 2.01 1rfiA1 LEU 327 HD13 0.14 -0.02 -0.13 -0.04 0.93 0.88 1rfiA1 LEU 327 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.75 1rfiA1 THR 328 H 0.16 0.57 -0.32 -0.55 8.28 8.13 1rfiA1 THR 328 HA 0.13 -0.07 0.37 -0.75 4.39 4.07 1rfiA1 THR 328 HB 0.16 0.15 0.14 -0.04 4.32 4.73 1rfiA1 THR 328 HG23 0.11 -0.04 -0.05 -0.04 1.22 1.21 1rfiA1 ALA 329 H 0.17 0.52 -0.22 -0.55 8.40 8.33 1rfiA1 ALA 329 HA 0.10 -0.01 0.34 -0.75 4.34 4.02 1rfiA1 ALA 329 HB3 -0.07 0.04 0.08 -0.04 1.41 1.42 1rfiA1 TYR 330 H 0.33 0.35 -0.53 -0.55 8.29 7.90 1rfiA1 TYR 330 HA 0.11 0.07 0.46 -0.75 4.56 4.43 1rfiA1 TYR 330 HB2 0.02 0.16 0.07 -0.04 3.06 3.26 1rfiA1 TYR 330 HB3 -0.01 -0.12 -0.03 -0.04 2.98 2.77 1rfiA1 TYR 330 HD2 -0.18 0.07 0.03 -0.04 7.15 7.03 1rfiA1 TYR 330 HE2 -0.65 -0.00 -0.09 -0.04 6.85 6.06 1rfiA1 ASN 331 H 0.15 0.50 -0.27 -0.55 8.53 8.36 1rfiA1 ASN 331 HA 0.09 0.02 0.30 -0.75 4.76 4.42 1rfiA1 ASN 331 HB2 0.07 0.08 -0.35 -0.04 2.88 2.64 1rfiA1 ASN 331 HB3 0.06 -0.02 0.26 -0.04 2.79 3.05 1rfiA1 ASN 331 HD21 0.04 -0.05 0.02 -0.04 7.03 7.01 1rfiA1 ASN 331 HD22 0.04 -0.02 0.06 -0.04 7.74 7.77 1rfiA1 ALA 332 H 0.10 0.15 -0.13 -0.55 8.40 7.97 1rfiA1 ALA 332 HA 0.05 0.30 0.97 -0.75 4.34 4.90 1rfiA1 ALA 332 HB3 0.03 0.01 -0.07 -0.04 1.41 1.34 1rfiA1 PRO 333 HA 0.04 0.08 0.37 -0.51 4.44 4.42 1rfiA1 PRO 333 HB2 0.02 0.04 0.04 -0.04 2.28 2.34 1rfiA1 PRO 333 HB3 0.02 0.06 0.10 -0.04 2.02 2.15 1rfiA1 PRO 333 HG2 0.02 0.05 0.13 -0.04 2.03 2.19 1rfiA1 PRO 333 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 1rfiA1 PRO 333 HD2 0.02 0.11 0.27 -0.04 3.68 4.05 1rfiA1 PRO 333 HD3 0.03 0.30 0.24 -0.04 3.65 4.19 1rfiA1 SER 334 H 0.02 0.16 -0.14 -0.55 8.46 7.96 1rfiA1 SER 334 HA 0.05 0.11 0.36 -0.75 4.49 4.26 1rfiA1 SER 334 HB2 0.09 0.05 -0.03 -0.04 3.95 4.01 1rfiA1 SER 334 HB3 0.03 0.04 0.03 -0.04 3.93 4.00 1rfiA1 LEU 335 H 0.04 0.25 -0.40 -0.55 8.37 7.72 1rfiA1 LEU 335 HA 0.25 0.10 0.55 -0.75 4.35 4.50 1rfiA1 LEU 335 HB2 0.02 0.11 0.06 -0.04 1.64 1.80 1rfiA1 LEU 335 HB3 0.04 0.01 0.02 -0.04 1.64 1.68 1rfiA1 LEU 335 HG -0.12 -0.10 -0.10 -0.04 1.64 1.28 1rfiA1 LEU 335 HD13 -0.57 0.01 -0.02 -0.04 0.93 0.31 1rfiA1 LEU 335 HD23 -0.11 0.01 -0.12 -0.04 0.89 0.63 1rfiA1 LYS 336 H 0.08 0.40 -0.19 -0.55 8.42 8.14 1rfiA1 LYS 336 HA 0.10 0.04 0.31 -0.75 4.32 4.01 1rfiA1 LYS 336 HB2 0.06 0.01 0.06 -0.04 1.87 1.96 1rfiA1 LYS 336 HB3 0.05 0.17 0.14 -0.04 1.79 2.10 1rfiA1 LYS 336 HG2 0.05 0.00 -0.04 -0.04 1.46 1.43 1rfiA1 LYS 336 HG3 0.05 -0.02 -0.21 -0.04 1.46 1.24 1rfiA1 LYS 336 HD2 0.10 -0.06 0.05 -0.04 1.69 1.74 1rfiA1 LYS 336 HD3 0.08 0.02 -0.00 -0.04 1.68 1.74 1rfiA1 LYS 336 HE2 0.09 0.01 -0.03 -0.04 2.99 3.02 1rfiA1 LYS 336 HE3 0.06 0.00 -0.03 -0.04 2.99 2.98 1rfiA1 GLU 337 H 0.04 0.28 -0.31 -0.55 8.60 8.06 1rfiA1 GLU 337 HA -0.04 0.04 0.41 -0.75 4.29 3.95 1rfiA1 GLU 337 HB2 -0.23 0.11 -0.07 -0.04 2.09 1.86 1rfiA1 GLU 337 HB3 -0.18 0.00 0.02 -0.04 1.99 1.79 1rfiA1 GLU 337 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 1rfiA1 GLU 337 HG3 -0.04 0.01 0.01 -0.04 2.34 2.28 1rfiA1 TRP 338 H 0.21 0.25 -0.40 -0.55 7.97 7.49 1rfiA1 TRP 338 HA 0.04 0.08 0.62 -0.75 4.62 4.60 1rfiA1 TRP 338 HB2 0.05 0.07 0.14 -0.04 3.23 3.45 1rfiA1 TRP 338 HB3 0.08 -0.02 -0.03 -0.04 3.23 3.22 1rfiA1 TRP 338 HD1 -0.01 0.15 -0.02 -0.04 7.22 7.31 1rfiA1 TRP 338 HE1 -0.01 0.01 -0.13 -0.04 10.20 10.03 1rfiA1 TRP 338 HE3 0.03 -0.02 -0.04 -0.04 7.59 7.52 1rfiA1 TRP 338 HZ2 -0.00 0.05 -0.34 -0.04 7.44 7.10 1rfiA1 TRP 338 HZ3 -0.04 0.01 -0.22 -0.04 7.13 6.83 1rfiA1 TRP 338 HH2 -0.04 0.05 -0.36 -0.04 7.19 6.80 1rfiA1 ILE 339 H 0.19 0.59 -0.08 -0.55 8.25 8.40 1rfiA1 ILE 339 HA 0.08 0.01 0.43 -0.75 4.18 3.95 1rfiA1 ILE 339 HB 0.12 0.14 0.20 -0.04 1.89 2.30 1rfiA1 ILE 339 HG12 0.07 -0.01 0.03 -0.04 1.49 1.54 1rfiA1 ILE 339 HG13 0.13 0.00 -0.04 -0.04 1.21 1.26 1rfiA1 ILE 339 HG23 0.09 -0.02 -0.12 -0.04 0.93 0.85 1rfiA1 ILE 339 HD13 0.11 -0.04 -0.26 -0.04 0.88 0.65 1rfiA1 ASP 340 H 0.09 0.45 -0.24 -0.55 8.40 8.15 1rfiA1 ASP 340 HA 0.26 0.02 0.36 -0.75 4.63 4.53 1rfiA1 ASP 340 HB2 0.02 0.08 0.12 -0.04 2.71 2.88 1rfiA1 ASP 340 HB3 0.05 -0.01 -0.04 -0.04 2.70 2.65 1rfiA1 VAL 341 H 0.01 0.40 -0.26 -0.55 8.24 7.85 1rfiA1 VAL 341 HA 0.08 0.03 0.44 -0.75 4.13 3.92 1rfiA1 VAL 341 HB 0.07 0.14 0.13 -0.04 2.12 2.42 1rfiA1 VAL 341 HG13 0.05 -0.02 -0.19 -0.04 0.97 0.77 1rfiA1 VAL 341 HG23 -0.45 0.08 0.04 -0.04 0.95 0.58 1rfiA1 ILE 342 H 0.13 0.43 -0.33 -0.55 8.25 7.93 1rfiA1 ILE 342 HA 0.14 0.03 0.32 -0.75 4.18 3.92 1rfiA1 ILE 342 HB 0.02 0.10 0.14 -0.04 1.89 2.11 1rfiA1 ILE 342 HG12 0.14 -0.04 -0.06 -0.04 1.49 1.48 1rfiA1 ILE 342 HG13 0.23 0.05 -0.04 -0.04 1.21 1.40 1rfiA1 ILE 342 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 1rfiA1 ILE 342 HD13 0.14 -0.03 -0.14 -0.04 0.88 0.81 1rfiA1 HIS 343 H 0.06 0.47 -0.12 -0.55 8.41 8.28 1rfiA1 HIS 343 HA 0.07 -0.01 0.38 -0.75 4.63 4.32 1rfiA1 HIS 343 HB2 0.06 0.14 0.14 -0.04 3.26 3.56 1rfiA1 HIS 343 HB3 0.05 -0.04 -0.02 -0.04 3.20 3.14 1rfiA1 HIS 343 HD2 0.05 0.03 0.05 -0.04 6.97 7.05 1rfiA1 HIS 343 HE1 0.06 -0.06 -0.06 -0.04 7.75 7.64 1rfiA1 LYS 344 H 0.20 0.29 -0.65 -0.55 8.42 7.71 1rfiA1 LYS 344 HA 0.05 0.06 0.42 -0.75 4.32 4.10 1rfiA1 LYS 344 HB2 0.09 0.15 0.10 -0.04 1.87 2.17 1rfiA1 LYS 344 HB3 -0.08 -0.11 0.15 -0.04 1.79 1.71 1rfiA1 LYS 344 HG2 0.03 -0.04 -0.03 -0.04 1.46 1.38 1rfiA1 LYS 344 HG3 0.09 0.19 0.02 -0.04 1.46 1.72 1rfiA1 LYS 344 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.65 1rfiA1 LYS 344 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1rfiA1 LYS 344 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 1rfiA1 LYS 344 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.87 1rfiA1 HIS 345 H 0.21 0.55 -0.39 -0.55 8.41 8.23 1rfiA1 HIS 345 HA 0.07 0.09 1.08 -0.75 4.63 5.12 1rfiA1 HIS 345 HB2 0.08 0.02 0.01 -0.04 3.26 3.33 1rfiA1 HIS 345 HB3 0.11 -0.01 -0.11 -0.04 3.20 3.15 1rfiA1 HIS 345 HD2 0.14 0.15 -0.35 -0.04 6.97 6.86 1rfiA1 HIS 345 HE1 0.05 -0.06 -0.09 -0.04 7.75 7.61 1rfiA1 ASP 346 H 0.16 0.72 0.16 -0.55 8.40 8.89 1rfiA1 ASP 346 HA 0.05 0.07 0.84 -0.75 4.63 4.83 1rfiA1 ASP 346 HB2 0.06 0.00 -0.01 -0.04 2.71 2.72 1rfiA1 ASP 346 HB3 0.11 0.10 0.22 -0.04 2.70 3.09 1rfiA1 LEU 347 H -0.04 0.63 0.29 -0.55 8.37 8.70 1rfiA1 LEU 347 HA -0.47 0.20 0.76 -0.75 4.35 4.09 1rfiA1 LEU 347 HB2 -0.11 0.09 0.17 -0.04 1.64 1.74 1rfiA1 LEU 347 HB3 -0.25 -0.14 0.22 -0.04 1.64 1.43 1rfiA1 LEU 347 HG -1.89 0.04 -0.05 -0.04 1.64 -0.31 1rfiA1 LEU 347 HD13 -0.14 0.01 -0.28 -0.04 0.93 0.48 1rfiA1 LEU 347 HD23 0.09 -0.03 -0.04 -0.04 0.89 0.87 1rfiA1 SER 348 H 0.05 0.10 -0.48 -0.55 8.46 7.58 1rfiA1 SER 348 HA 0.03 -0.00 -0.27 -0.75 4.49 3.49 1rfiA1 SER 348 HB2 0.03 0.05 0.04 -0.04 3.95 4.03 1rfiA1 SER 348 HB3 0.04 -0.10 -0.17 -0.04 3.93 3.66 1rfiA1 GLU 349 H 0.14 0.11 -0.31 -0.55 8.60 8.00 1rfiA1 GLU 349 HA 0.06 0.15 0.56 -0.75 4.29 4.30 1rfiA1 GLU 349 HB2 0.14 0.03 0.01 -0.04 2.09 2.22 1rfiA1 GLU 349 HB3 0.07 0.04 0.13 -0.04 1.99 2.19 1rfiA1 GLU 349 HG2 0.10 -0.09 -0.01 -0.04 2.34 2.30 1rfiA1 GLU 349 HG3 0.07 0.04 0.03 -0.04 2.34 2.44 1rfiA1 THR 350 H 0.11 0.29 -0.34 -0.55 8.28 7.79 1rfiA1 THR 350 HA 0.15 0.05 0.47 -0.75 4.39 4.31 1rfiA1 THR 350 HB -0.04 -0.13 0.16 -0.04 4.32 4.27 1rfiA1 THR 350 HG23 -0.56 -0.04 0.03 -0.04 1.22 0.61 1rfiA1 ASN 351 H 0.11 0.15 0.23 -0.55 8.53 8.47 1rfiA1 ASN 351 HA -0.05 0.17 0.98 -0.75 4.76 5.11 1rfiA1 ASN 351 HB2 0.08 0.01 0.15 -0.04 2.88 3.08 1rfiA1 ASN 351 HB3 0.05 0.07 0.02 -0.04 2.79 2.89 1rfiA1 ASN 351 HD21 0.11 0.43 0.14 -0.04 7.03 7.67 1rfiA1 ASN 351 HD22 0.05 -0.06 0.06 -0.04 7.74 7.75 1rfiA1 VAL 352 H -0.17 0.01 0.02 -0.55 8.24 7.55 1rfiA1 VAL 352 HA -0.12 0.30 1.08 -0.75 4.13 4.63 1rfiA1 VAL 352 HB -0.62 0.03 0.01 -0.04 2.12 1.50 1rfiA1 VAL 352 HG13 -0.46 0.01 -0.13 -0.04 0.97 0.35 1rfiA1 VAL 352 HG23 -1.08 -0.04 -0.09 -0.04 0.95 -0.30 1rfiA1 TYR 353 H 0.06 0.53 0.31 -0.55 8.29 8.65 1rfiA1 TYR 353 HA 0.01 0.14 0.92 -0.75 4.56 4.87 1rfiA1 TYR 353 HB2 -0.08 -0.03 0.12 -0.04 3.06 3.03 1rfiA1 TYR 353 HB3 -0.06 0.08 -0.05 -0.04 2.98 2.90 1rfiA1 TYR 353 HD2 -0.06 0.03 0.03 -0.04 7.15 7.12 1rfiA1 TYR 353 HE2 -0.23 -0.00 -0.01 -0.04 6.85 6.56 1rfiA1 LEU 354 H 0.06 0.16 0.12 -0.55 8.37 8.16 1rfiA1 LEU 354 HA -0.06 0.24 0.81 -0.75 4.35 4.58 1rfiA1 LEU 354 HB2 -0.44 -0.03 0.06 -0.04 1.64 1.18 1rfiA1 LEU 354 HB3 -0.20 -0.02 0.09 -0.04 1.64 1.48 1rfiA1 LEU 354 HG -0.19 -0.02 -0.19 -0.04 1.64 1.19 1rfiA1 LEU 354 HD13 -0.21 0.04 -0.04 -0.04 0.93 0.68 1rfiA1 LEU 354 HD23 -0.38 -0.00 -0.20 -0.04 0.89 0.27 1rfiA1 ILE 355 H -0.06 0.66 0.26 -0.55 8.25 8.57 1rfiA1 ILE 355 HA -0.01 0.21 0.88 -0.75 4.18 4.51 1rfiA1 ILE 355 HB 0.02 -0.07 0.00 -0.04 1.89 1.80 1rfiA1 ILE 355 HG12 -0.02 0.13 -0.30 -0.04 1.49 1.26 1rfiA1 ILE 355 HG13 -0.01 0.01 -0.39 -0.04 1.21 0.78 1rfiA1 ILE 355 HG23 0.11 -0.01 -0.23 -0.04 0.93 0.75 1rfiA1 ILE 355 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 1rfiA1 GLY 356 H 0.08 0.28 0.12 -0.55 8.43 8.36 1rfiA1 GLY 356 HA2 -0.06 0.20 0.95 -0.51 4.01 4.60 1rfiA1 GLY 356 HA3 0.20 0.05 0.34 -0.51 4.01 4.09 1rfiA1 SER 357 H 0.06 0.64 0.44 -0.55 8.46 9.05 1rfiA1 SER 357 HA 0.12 0.04 0.79 -0.75 4.49 4.68 1rfiA1 SER 357 HB2 -0.10 -0.22 0.08 -0.04 3.95 3.67 1rfiA1 SER 357 HB3 -0.09 0.15 0.03 -0.04 3.93 3.98 1rfiA1 THR 358 H -0.36 0.26 0.13 -0.55 8.28 7.77 1rfiA1 THR 358 HA -0.69 0.08 0.64 -0.75 4.39 3.67 1rfiA1 THR 358 HB -1.45 -0.07 -0.36 -0.04 4.32 2.41 1rfiA1 THR 358 HG23 -1.15 0.03 -0.23 -0.04 1.22 -0.17 1rfiA1 PRO 359 HA -0.21 0.18 0.17 -0.51 4.44 4.07 1rfiA1 PRO 359 HB2 -0.26 -0.06 0.00 -0.04 2.28 1.92 1rfiA1 PRO 359 HB3 -0.21 0.05 -0.03 -0.04 2.02 1.78 1rfiA1 PRO 359 HG2 -0.66 0.14 0.04 -0.04 2.03 1.51 1rfiA1 PRO 359 HG3 -0.62 -0.02 -0.25 -0.04 2.03 1.10 1rfiA1 PRO 359 HD2 -0.92 0.15 0.09 -0.04 3.68 2.96 1rfiA1 PRO 359 HD3 -1.73 0.08 -0.00 -0.04 3.65 1.96 1rfiA1 GLY 360 H -0.16 0.65 0.44 -0.55 8.43 8.82 1rfiA1 GLY 360 HA2 -0.33 -0.05 0.23 -0.51 4.01 3.36 1rfiA1 GLY 360 HA3 -0.74 0.16 0.65 -0.51 4.01 3.57 1rfiA1 ARG 361 H -0.59 0.24 0.13 -0.55 8.46 7.68 1rfiA1 ARG 361 HA -0.23 0.29 0.86 -0.75 4.34 4.50 1rfiA1 ARG 361 HB2 -0.19 -0.01 0.12 -0.04 1.90 1.77 1rfiA1 ARG 361 HB3 -0.13 -0.03 -0.06 -0.04 1.80 1.54 1rfiA1 ARG 361 HG2 -0.09 -0.01 -0.07 -0.04 1.67 1.46 1rfiA1 ARG 361 HG3 -0.15 0.00 -0.32 -0.04 1.67 1.16 1rfiA1 ARG 361 HD2 -0.08 -0.00 -0.05 -0.04 3.22 3.05 1rfiA1 ARG 361 HD3 -0.06 -0.03 -0.07 -0.04 3.22 3.02 1rfiA1 PHE 362 H 0.03 0.59 0.23 -0.55 8.34 8.63 1rfiA1 PHE 362 HA 0.03 0.14 0.80 -0.75 4.62 4.83 1rfiA1 PHE 362 HB2 0.03 -0.01 0.02 -0.04 3.15 3.15 1rfiA1 PHE 362 HB3 0.09 0.02 -0.35 -0.04 3.06 2.78 1rfiA1 PHE 362 HD2 0.12 0.03 -0.10 -0.04 7.28 7.28 1rfiA1 PHE 362 HE2 -0.05 0.08 -0.13 -0.04 7.38 7.24 1rfiA1 PHE 362 HZ -0.51 0.13 -0.41 -0.04 7.32 6.49 1rfiA1 GLN 363 H 0.11 0.18 0.18 -0.55 8.47 8.39 1rfiA1 GLN 363 HA 0.02 0.40 1.04 -0.75 4.36 5.07 1rfiA1 GLN 363 HB2 0.03 -0.04 0.02 -0.04 2.15 2.12 1rfiA1 GLN 363 HB3 0.01 0.02 0.14 -0.04 2.02 2.16 1rfiA1 GLN 363 HG2 -0.01 0.06 -0.17 -0.04 2.40 2.24 1rfiA1 GLN 363 HG3 -0.01 -0.00 -0.15 -0.04 2.39 2.19 1rfiA1 GLN 363 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 1rfiA1 GLN 363 HE22 -0.02 -0.03 -0.10 -0.04 7.69 7.49 1rfiA1 GLY 364 H 0.02 0.27 0.20 -0.55 8.43 8.37 1rfiA1 GLY 364 HA2 0.02 0.10 0.37 -0.51 4.01 3.99 1rfiA1 GLY 364 HA3 0.02 -0.00 0.39 -0.51 4.01 3.92 1rfiA1 SER 365 H 0.02 0.16 0.22 -0.55 8.46 8.31 1rfiA1 SER 365 HA 0.01 0.12 0.36 -0.75 4.49 4.22 1rfiA1 SER 365 HB2 -0.02 0.06 0.09 -0.04 3.95 4.04 1rfiA1 SER 365 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 1rfiA1 GLN 366 H 0.04 0.37 -0.32 -0.55 8.47 8.01 1rfiA1 GLN 366 HA -0.05 0.12 0.34 -0.75 4.36 4.02 1rfiA1 GLN 366 HB2 0.15 0.20 0.10 -0.04 2.15 2.55 1rfiA1 GLN 366 HB3 0.27 -0.01 0.02 -0.04 2.02 2.26 1rfiA1 GLN 366 HG2 0.08 0.04 -0.01 -0.04 2.40 2.48 1rfiA1 GLN 366 HG3 0.06 -0.07 -0.03 -0.04 2.39 2.31 1rfiA1 GLN 366 HE21 0.10 -0.00 0.01 -0.04 6.97 7.03 1rfiA1 GLN 366 HE22 0.07 -0.02 -0.00 -0.04 7.69 7.70 1rfiA1 LYS 367 H 0.01 0.34 -0.61 -0.55 8.42 7.61 1rfiA1 LYS 367 HA -0.05 0.03 0.38 -0.75 4.32 3.93 1rfiA1 LYS 367 HB2 0.01 0.13 -0.04 -0.04 1.87 1.93 1rfiA1 LYS 367 HB3 -0.15 -0.00 -0.17 -0.04 1.79 1.43 1rfiA1 LYS 367 HG2 -0.35 -0.07 -0.08 -0.04 1.46 0.92 1rfiA1 LYS 367 HG3 -0.07 -0.01 -0.18 -0.04 1.46 1.16 1rfiA1 LYS 367 HD2 0.01 0.04 -0.07 -0.04 1.69 1.63 1rfiA1 LYS 367 HD3 -0.57 -0.03 -0.13 -0.04 1.68 0.91 1rfiA1 LYS 367 HE2 -0.11 -0.03 -0.35 -0.04 2.99 2.46 1rfiA1 LYS 367 HE3 -0.06 0.08 -0.17 -0.04 2.99 2.80 1rfiA1 ASP 368 H -0.02 0.29 -0.30 -0.55 8.40 7.83 1rfiA1 ASP 368 HA 0.05 0.06 -0.02 -0.75 4.63 3.97 1rfiA1 ASP 368 HB2 -0.08 0.10 -0.03 -0.04 2.71 2.65 1rfiA1 ASP 368 HB3 -0.07 0.03 0.02 -0.04 2.70 2.64 1rfiA1 ASN 369 H -0.29 0.24 -0.89 -0.55 8.53 7.05 1rfiA1 ASN 369 HA -0.56 0.08 0.37 -0.75 4.76 3.89 1rfiA1 ASN 369 HB2 -0.94 0.22 0.05 -0.04 2.88 2.17 1rfiA1 ASN 369 HB3 -2.05 -0.04 -0.05 -0.04 2.79 0.61 1rfiA1 ASN 369 HD21 -0.13 -0.06 -0.05 -0.04 7.03 6.75 1rfiA1 ASN 369 HD22 -0.15 0.01 -0.01 -0.04 7.74 7.55 1rfiA1 TRP 370 H -0.21 0.34 -0.16 -0.55 7.97 7.40 1rfiA1 TRP 370 HA -0.09 0.31 0.95 -0.75 4.62 5.03 1rfiA1 TRP 370 HB2 -0.40 -0.03 -0.06 -0.04 3.23 2.70 1rfiA1 TRP 370 HB3 -0.18 -0.09 0.06 -0.04 3.23 2.98 1rfiA1 TRP 370 HD1 -1.95 0.02 -0.10 -0.04 7.22 5.16 1rfiA1 TRP 370 HE1 -0.37 -0.04 -0.10 -0.04 10.20 9.65 1rfiA1 TRP 370 HE3 -0.03 0.05 -0.32 -0.04 7.59 7.25 1rfiA1 TRP 370 HZ2 -0.01 -0.03 -0.10 -0.04 7.44 7.27 1rfiA1 TRP 370 HZ3 0.23 -0.05 -0.10 -0.04 7.13 7.17 1rfiA1 TRP 370 HH2 0.08 0.05 -0.28 -0.04 7.19 6.99 1rfiA1 GLY 371 H 0.23 0.61 0.31 -0.55 8.43 9.03 1rfiA1 GLY 371 HA2 0.24 0.07 0.32 -0.51 4.01 4.14 1rfiA1 GLY 371 HA3 0.28 0.13 0.28 -0.51 4.01 4.19 1rfiA1 HIS 372 H 0.60 0.60 0.31 -0.55 8.41 9.38 1rfiA1 HIS 372 HA 0.24 0.07 0.46 -0.75 4.63 4.65 1rfiA1 HIS 372 HB2 -0.21 0.04 0.08 -0.04 3.26 3.13 1rfiA1 HIS 372 HB3 0.19 -0.01 0.09 -0.04 3.20 3.43 1rfiA1 HIS 372 HD2 0.57 0.15 -0.18 -0.04 6.97 7.47 1rfiA1 HIS 372 HE1 0.34 -0.03 -0.13 -0.04 7.75 7.88 1rfiA1 PHE 373 H 0.05 0.22 -0.14 -0.55 8.34 7.92 1rfiA1 PHE 373 HA -0.11 0.04 0.46 -0.75 4.62 4.26 1rfiA1 PHE 373 HB2 -0.14 0.17 0.06 -0.04 3.15 3.19 1rfiA1 PHE 373 HB3 -0.10 -0.02 -0.35 -0.04 3.06 2.54 1rfiA1 PHE 373 HD2 -0.43 -0.05 -0.16 -0.04 7.28 6.61 1rfiA1 PHE 373 HE2 0.08 -0.02 -0.09 -0.04 7.38 7.31 1rfiA1 PHE 373 HZ 0.04 0.00 -0.07 -0.04 7.32 7.24 1rfiA1 ARG 374 H 0.10 0.34 -0.61 -0.55 8.46 7.73 1rfiA1 ARG 374 HA -0.07 0.29 0.39 -0.75 4.34 4.20 1rfiA1 ARG 374 HB2 -0.10 0.02 -0.65 -0.04 1.90 1.12 1rfiA1 ARG 374 HB3 0.06 0.12 -0.24 -0.04 1.80 1.69 1rfiA1 ARG 374 HG2 -0.02 -0.14 -0.03 -0.04 1.67 1.43 1rfiA1 ARG 374 HG3 -0.05 -0.06 -0.42 -0.04 1.67 1.10 1rfiA1 ARG 374 HD2 -0.12 -0.03 0.04 -0.04 3.22 3.07 1rfiA1 ARG 374 HD3 -0.22 0.16 0.01 -0.04 3.22 3.13 1rfiA1 LEU 375 H 0.05 0.29 -0.36 -0.55 8.37 7.80 1rfiA1 LEU 375 HA -0.16 0.01 0.21 -0.75 4.35 3.66 1rfiA1 LEU 375 HB2 0.04 -0.04 -0.03 -0.04 1.64 1.57 1rfiA1 LEU 375 HB3 -0.11 0.12 0.06 -0.04 1.64 1.66 1rfiA1 LEU 375 HG -0.47 0.12 -0.36 -0.04 1.64 0.89 1rfiA1 LEU 375 HD13 -0.58 -0.02 -0.11 -0.04 0.93 0.18 1rfiA1 LEU 375 HD23 -0.41 -0.01 -0.16 -0.04 0.89 0.27 1rfiA1 LYS 376 H -0.15 0.47 -0.22 -0.55 8.42 7.97 1rfiA1 LYS 376 HA -0.26 0.19 0.35 -0.75 4.32 3.86 1rfiA1 LYS 376 HB2 -0.27 -0.03 0.14 -0.04 1.87 1.66 1rfiA1 LYS 376 HB3 -0.30 0.03 0.16 -0.04 1.79 1.65 1rfiA1 LYS 376 HG2 -0.24 -0.02 -0.31 -0.04 1.46 0.85 1rfiA1 LYS 376 HG3 -0.25 0.06 -0.01 -0.04 1.46 1.22 1rfiA1 LYS 376 HD2 -0.74 -0.05 -0.05 -0.04 1.69 0.81 1rfiA1 LYS 376 HD3 -0.36 -0.05 -0.09 -0.04 1.68 1.15 1rfiA1 LYS 376 HE2 -0.28 0.12 -0.15 -0.04 2.99 2.64 1rfiA1 LYS 376 HE3 -0.43 -0.07 -0.12 -0.04 2.99 2.33 1rfiA1 LYS 377 H -0.15 0.56 -0.25 -0.55 8.42 8.03 1rfiA1 LYS 377 HA -0.15 -0.04 0.40 -0.75 4.32 3.78 1rfiA1 LYS 377 HB2 -0.09 -0.06 0.11 -0.04 1.87 1.80 1rfiA1 LYS 377 HB3 -0.11 0.25 0.18 -0.04 1.79 2.08 1rfiA1 LYS 377 HG2 -0.09 -0.01 -0.02 -0.04 1.46 1.31 1rfiA1 LYS 377 HG3 -0.10 0.01 -0.23 -0.04 1.46 1.10 1rfiA1 LYS 377 HD2 -0.12 -0.03 0.05 -0.04 1.69 1.55 1rfiA1 LYS 377 HD3 -0.09 -0.03 0.02 -0.04 1.68 1.55 1rfiA1 LYS 377 HE2 -0.06 -0.06 -0.01 -0.04 2.99 2.82 1rfiA1 LYS 377 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.86 1rfiA1 LEU 378 H -0.18 0.55 -0.19 -0.55 8.37 8.00 1rfiA1 LEU 378 HA -0.14 -0.01 0.43 -0.75 4.35 3.88 1rfiA1 LEU 378 HB2 -0.28 0.11 0.05 -0.04 1.64 1.48 1rfiA1 LEU 378 HB3 -0.40 -0.07 -0.05 -0.04 1.64 1.09 1rfiA1 LEU 378 HG -0.12 0.16 0.01 -0.04 1.64 1.65 1rfiA1 LEU 378 HD13 -0.10 -0.01 -0.16 -0.04 0.93 0.61 1rfiA1 LEU 378 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.64 1rfiA1 LEU 379 H -0.30 0.68 -0.14 -0.55 8.37 8.06 1rfiA1 LEU 379 HA -0.30 -0.02 0.40 -0.75 4.35 3.67 1rfiA1 LEU 379 HB2 -0.31 0.07 0.02 -0.04 1.64 1.38 1rfiA1 LEU 379 HB3 -0.27 0.21 -0.17 -0.04 1.64 1.36 1rfiA1 LEU 379 HG -0.64 0.07 -0.05 -0.04 1.64 0.98 1rfiA1 LEU 379 HD13 -0.66 0.06 -0.11 -0.04 0.93 0.18 1rfiA1 LEU 379 HD23 -1.17 -0.04 -0.10 -0.04 0.89 -0.46 1rfiA1 LYS 380 H -0.21 0.59 -0.23 -0.55 8.42 8.02 1rfiA1 LYS 380 HA -0.15 0.13 0.38 -0.75 4.32 3.93 1rfiA1 LYS 380 HB2 -0.16 0.08 0.04 -0.04 1.87 1.79 1rfiA1 LYS 380 HB3 -0.16 0.04 0.11 -0.04 1.79 1.73 1rfiA1 LYS 380 HG2 -0.13 -0.08 -0.13 -0.04 1.46 1.08 1rfiA1 LYS 380 HG3 -0.12 0.21 -0.02 -0.04 1.46 1.49 1rfiA1 LYS 380 HD2 -0.10 -0.09 -0.04 -0.04 1.69 1.42 1rfiA1 LYS 380 HD3 -0.12 0.00 -0.06 -0.04 1.68 1.45 1rfiA1 LYS 380 HE2 -0.10 -0.09 -0.05 -0.04 2.99 2.71 1rfiA1 LYS 380 HE3 -0.13 0.06 -0.05 -0.04 2.99 2.82 1rfiA1 ASP 381 H -0.25 0.46 -0.13 -0.55 8.40 7.93 1rfiA1 ASP 381 HA -0.26 0.04 0.48 -0.75 4.63 4.14 1rfiA1 ASP 381 HB2 -0.52 0.10 0.13 -0.04 2.71 2.38 1rfiA1 ASP 381 HB3 -0.70 -0.07 0.03 -0.04 2.70 1.91 1rfiA1 HIS 382 H -0.22 0.48 -0.08 -0.55 8.41 8.05 1rfiA1 HIS 382 HA -0.07 0.18 0.98 -0.75 4.63 4.97 1rfiA1 HIS 382 HB2 -0.32 0.08 0.03 -0.04 3.26 3.01 1rfiA1 HIS 382 HB3 -0.07 -0.11 0.13 -0.04 3.20 3.11 1rfiA1 HIS 382 HD2 -0.44 0.01 0.02 -0.04 6.97 6.52 1rfiA1 HIS 382 HE1 0.09 -0.04 -0.04 -0.04 7.75 7.72 1rfiA1 ALA 383 H -0.12 0.27 -0.05 -0.55 8.40 7.95 1rfiA1 ALA 383 HA -0.04 0.13 0.83 -0.75 4.34 4.51 1rfiA1 ALA 383 HB3 -0.08 0.06 0.16 -0.04 1.41 1.51 1rfiA1 SER 384 H -0.08 0.25 0.20 -0.55 8.46 8.28 1rfiA1 SER 384 HA -0.09 0.13 0.78 -0.75 4.49 4.55 1rfiA1 SER 384 HB2 -0.08 0.01 0.10 -0.04 3.95 3.94 1rfiA1 SER 384 HB3 -0.06 0.01 0.01 -0.04 3.93 3.85 1rfiA1 SER 385 H -0.11 0.03 0.05 -0.55 8.46 7.89 1rfiA1 SER 385 HA -0.21 0.20 0.56 -0.75 4.49 4.29 1rfiA1 SER 385 HB2 -0.11 0.05 0.09 -0.04 3.95 3.94 1rfiA1 SER 385 HB3 -0.11 -0.06 0.02 -0.04 3.93 3.74 1rfiA1 MET 386 H -0.23 0.29 0.08 -0.55 8.47 8.06 1rfiA1 MET 386 HA -0.13 0.16 0.51 -0.75 4.52 4.31 1rfiA1 MET 386 HB2 -0.14 -0.04 0.06 -0.04 2.15 1.99 1rfiA1 MET 386 HB3 -0.36 0.15 -0.22 -0.04 2.03 1.55 1rfiA1 MET 386 HG2 -0.40 -0.02 0.12 -0.04 2.63 2.29 1rfiA1 MET 386 HG3 -0.61 -0.02 0.03 -0.04 2.56 1.91 1rfiA1 MET 386 HE3 -0.89 0.03 -0.07 -0.04 2.10 1.13 1rfiA1 SER 391 HA 0.07 -0.02 0.17 -0.75 4.49 3.96 1rfiA1 SER 391 HB2 0.06 -0.04 0.07 -0.04 3.95 4.00 1rfiA1 SER 391 HB3 0.13 -0.03 0.03 -0.04 3.93 4.01 1rfiA1 TRP 392 H 0.38 0.19 0.14 -0.55 7.97 8.12 1rfiA1 TRP 392 HA -0.14 0.04 0.87 -0.75 4.62 4.64 1rfiA1 TRP 392 HB2 -0.07 -0.03 0.13 -0.04 3.23 3.22 1rfiA1 TRP 392 HB3 -0.13 0.23 -0.02 -0.04 3.23 3.27 1rfiA1 TRP 392 HD1 -0.06 -0.03 0.01 -0.04 7.22 7.10 1rfiA1 TRP 392 HE1 -0.05 -0.08 0.05 -0.04 10.20 10.08 1rfiA1 TRP 392 HE3 -0.15 0.26 -0.28 -0.04 7.59 7.38 1rfiA1 TRP 392 HZ2 -0.05 -0.06 -0.00 -0.04 7.44 7.29 1rfiA1 TRP 392 HZ3 -0.10 -0.08 -0.20 -0.04 7.13 6.71 1rfiA1 TRP 392 HH2 -0.06 -0.04 -0.09 -0.04 7.19 6.96 1rfiA1 PRO 393 HA 0.09 0.13 0.38 -0.51 4.44 4.53 1rfiA1 PRO 393 HB2 -0.02 -0.05 -0.12 -0.04 2.28 2.05 1rfiA1 PRO 393 HB3 0.32 -0.02 0.04 -0.04 2.02 2.32 1rfiA1 PRO 393 HG2 -0.55 -0.02 -0.02 -0.04 2.03 1.40 1rfiA1 PRO 393 HG3 -0.04 0.01 0.03 -0.04 2.03 1.98 1rfiA1 PRO 393 HD2 -0.41 0.35 -0.03 -0.04 3.68 3.55 1rfiA1 PRO 393 HD3 -0.31 0.12 0.17 -0.04 3.65 3.59 1rfiA1 VAL 394 H 0.12 0.54 0.33 -0.55 8.24 8.68 1rfiA1 VAL 394 HA -0.06 0.28 0.95 -0.75 4.13 4.55 1rfiA1 VAL 394 HB 0.06 -0.06 0.11 -0.04 2.12 2.18 1rfiA1 VAL 394 HG13 0.02 -0.04 -0.16 -0.04 0.97 0.75 1rfiA1 VAL 394 HG23 0.02 0.04 -0.20 -0.04 0.95 0.76 1rfiA1 VAL 395 H -0.06 0.68 0.34 -0.55 8.24 8.66 1rfiA1 VAL 395 HA 0.14 0.27 1.13 -0.75 4.13 4.92 1rfiA1 VAL 395 HB 0.02 -0.08 0.05 -0.04 2.12 2.07 1rfiA1 VAL 395 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.80 1rfiA1 VAL 395 HG23 0.03 0.01 -0.16 -0.04 0.95 0.78 1rfiA1 GLY 396 H 0.14 0.79 0.40 -0.55 8.43 9.21 1rfiA1 GLY 396 HA2 -0.09 0.22 1.03 -0.51 4.01 4.66 1rfiA1 GLY 396 HA3 0.30 -0.07 0.33 -0.51 4.01 4.06 1rfiA1 GLN 397 H -0.45 0.58 0.31 -0.55 8.47 8.36 1rfiA1 GLN 397 HA -0.46 0.21 1.01 -0.75 4.36 4.38 1rfiA1 GLN 397 HB2 -0.25 -0.01 -0.24 -0.04 2.15 1.61 1rfiA1 GLN 397 HB3 -0.13 -0.02 0.09 -0.04 2.02 1.93 1rfiA1 GLN 397 HG2 -0.25 0.09 0.01 -0.04 2.40 2.21 1rfiA1 GLN 397 HG3 -0.54 -0.05 -0.10 -0.04 2.39 1.65 1rfiA1 GLN 397 HE21 -0.18 0.32 -0.26 -0.04 6.97 6.81 1rfiA1 GLN 397 HE22 -0.30 0.03 -0.14 -0.04 7.69 7.24 1rfiA1 PHE 398 H -0.88 0.58 0.37 -0.55 8.34 7.85 1rfiA1 PHE 398 HA -0.05 0.21 0.87 -0.75 4.62 4.89 1rfiA1 PHE 398 HB2 0.03 -0.25 0.20 -0.04 3.15 3.08 1rfiA1 PHE 398 HB3 0.08 0.13 -0.14 -0.04 3.06 3.09 1rfiA1 PHE 398 HD2 -0.03 -0.03 -0.40 -0.04 7.28 6.78 1rfiA1 PHE 398 HE2 -0.21 0.00 -0.21 -0.04 7.38 6.92 1rfiA1 PHE 398 HZ -0.35 -0.01 -0.20 -0.04 7.32 6.72 1rfiA1 SER 399 H 0.14 0.00 0.21 -0.55 8.46 8.27 1rfiA1 SER 399 HA 0.03 0.22 1.02 -0.75 4.49 5.01 1rfiA1 SER 399 HB2 -0.08 0.12 0.28 -0.04 3.95 4.23 1rfiA1 SER 399 HB3 -0.18 0.12 -0.14 -0.04 3.93 3.69 1rfiA1 SER 400 H 0.20 0.02 0.19 -0.55 8.46 8.31 1rfiA1 SER 400 HA 0.04 0.16 0.52 -0.75 4.49 4.45 1rfiA1 SER 400 HB2 -0.07 0.18 -0.07 -0.04 3.95 3.95 1rfiA1 SER 400 HB3 -0.08 -0.06 -0.03 -0.04 3.93 3.72 1rfiA1 VAL 401 H -0.16 0.23 -0.03 -0.55 8.24 7.74 1rfiA1 VAL 401 HA -0.34 0.28 0.94 -0.75 4.13 4.25 1rfiA1 VAL 401 HB -1.14 -0.09 0.06 -0.04 2.12 0.91 1rfiA1 VAL 401 HG13 -0.45 0.05 -0.09 -0.04 0.97 0.44 1rfiA1 VAL 401 HG23 -0.55 0.01 -0.33 -0.04 0.95 0.04 1rfiA1 GLY 402 H -0.23 0.68 0.28 -0.55 8.43 8.61 1rfiA1 GLY 402 HA2 -0.10 0.11 0.55 -0.51 4.01 4.06 1rfiA1 GLY 402 HA3 -0.19 -0.14 0.37 -0.51 4.01 3.55 1rfiA1 SER 403 H -0.11 0.10 0.14 -0.55 8.46 8.05 1rfiA1 SER 403 HA -0.03 0.15 0.67 -0.75 4.49 4.52 1rfiA1 SER 403 HB2 -0.04 0.03 0.13 -0.04 3.95 4.03 1rfiA1 SER 403 HB3 -0.10 -0.02 0.19 -0.04 3.93 3.97 1rfiA1 LEU 404 H -0.02 0.26 0.11 -0.55 8.37 8.17 1rfiA1 LEU 404 HA -0.13 0.12 0.55 -0.75 4.35 4.14 1rfiA1 LEU 404 HB2 0.18 0.07 0.00 -0.04 1.64 1.86 1rfiA1 LEU 404 HB3 0.37 -0.10 0.06 -0.04 1.64 1.93 1rfiA1 LEU 404 HG -0.12 0.21 -0.09 -0.04 1.64 1.60 1rfiA1 LEU 404 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 1rfiA1 LEU 404 HD23 -0.28 -0.01 -0.36 -0.04 0.89 0.20 1rfiA1 GLY 405 H 0.12 0.03 -0.20 -0.55 8.43 7.84 1rfiA1 GLY 405 HA2 0.10 0.03 0.30 -0.51 4.01 3.93 1rfiA1 GLY 405 HA3 0.15 0.17 0.84 -0.51 4.01 4.66 1rfiA1 ALA 406 H 0.07 0.13 0.17 -0.55 8.40 8.22 1rfiA1 ALA 406 HA 0.19 0.22 0.34 -0.75 4.34 4.34 1rfiA1 ALA 406 HB3 0.02 0.00 0.14 -0.04 1.41 1.53 1rfiA1 ASP 407 H -0.15 0.09 -0.24 -0.55 8.40 7.54 1rfiA1 ASP 407 HA -1.97 0.18 0.38 -0.75 4.63 2.47 1rfiA1 ASP 407 HB2 -0.57 -0.05 0.18 -0.04 2.71 2.24 1rfiA1 ASP 407 HB3 -0.34 0.22 -0.02 -0.04 2.70 2.52 1rfiA1 GLU 408 H -1.20 0.26 0.12 -0.55 8.60 7.23 1rfiA1 GLU 408 HA -0.98 0.07 0.27 -0.75 4.29 2.90 1rfiA1 GLU 408 HB2 -0.12 0.06 0.10 -0.04 2.09 2.08 1rfiA1 GLU 408 HB3 -0.41 0.06 0.10 -0.04 1.99 1.70 1rfiA1 GLU 408 HG2 -0.23 -0.09 -0.00 -0.04 2.34 1.97 1rfiA1 GLU 408 HG3 -0.12 0.00 -0.29 -0.04 2.34 1.88 1rfiA1 SER 409 H -0.32 0.08 -0.41 -0.55 8.46 7.26 1rfiA1 SER 409 HA -0.10 0.13 0.46 -0.75 4.49 4.23 1rfiA1 SER 409 HB2 -0.07 0.09 0.03 -0.04 3.95 3.96 1rfiA1 SER 409 HB3 -0.12 0.01 0.00 -0.04 3.93 3.77 1rfiA1 LYS 410 H -0.12 0.33 -0.17 -0.55 8.42 7.90 1rfiA1 LYS 410 HA 0.03 0.10 0.42 -0.75 4.32 4.12 1rfiA1 LYS 410 HB2 0.08 0.18 0.20 -0.04 1.87 2.29 1rfiA1 LYS 410 HB3 0.09 0.02 0.11 -0.04 1.79 1.97 1rfiA1 LYS 410 HG2 -0.07 -0.06 0.03 -0.04 1.46 1.33 1rfiA1 LYS 410 HG3 0.00 -0.25 0.11 -0.04 1.46 1.28 1rfiA1 LYS 410 HD2 0.02 0.01 0.07 -0.04 1.69 1.75 1rfiA1 LYS 410 HD3 0.01 0.07 0.03 -0.04 1.68 1.75 1rfiA1 LYS 410 HE2 -0.01 -0.05 0.04 -0.04 2.99 2.94 1rfiA1 LYS 410 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 1rfiA1 TRP 411 H 0.14 0.02 -0.28 -0.55 7.97 7.30 1rfiA1 TRP 411 HA 0.02 0.04 0.70 -0.75 4.62 4.63 1rfiA1 TRP 411 HB2 0.03 0.12 -0.24 -0.04 3.23 3.10 1rfiA1 TRP 411 HB3 0.04 0.11 0.01 -0.04 3.23 3.35 1rfiA1 TRP 411 HD1 0.08 -0.03 0.15 -0.04 7.22 7.37 1rfiA1 TRP 411 HE1 0.17 0.45 0.20 -0.04 10.20 10.98 1rfiA1 TRP 411 HE3 -0.04 -0.00 -0.18 -0.04 7.59 7.32 1rfiA1 TRP 411 HZ2 0.09 0.10 -0.13 -0.04 7.44 7.45 1rfiA1 TRP 411 HZ3 -0.50 0.04 -0.19 -0.04 7.13 6.43 1rfiA1 TRP 411 HH2 -0.80 0.05 -0.22 -0.04 7.19 6.18 1rfiA1 LEU 412 H 0.34 0.15 0.11 -0.55 8.37 8.43 1rfiA1 LEU 412 HA -0.13 0.06 0.28 -0.75 4.35 3.81 1rfiA1 LEU 412 HB2 0.47 -0.02 0.11 -0.04 1.64 2.16 1rfiA1 LEU 412 HB3 0.17 -0.01 0.19 -0.04 1.64 1.95 1rfiA1 LEU 412 HG 0.03 0.07 -0.22 -0.04 1.64 1.49 1rfiA1 LEU 412 HD13 0.13 0.00 -0.06 -0.04 0.93 0.97 1rfiA1 LEU 412 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.78 1rfiA1 CYS 413 H -0.05 0.56 0.13 -0.55 8.50 8.58 1rfiA1 CYS 413 HA -0.09 0.16 0.63 -0.75 4.58 4.53 1rfiA1 CYS 413 HB2 -0.07 -0.04 -0.06 -0.04 2.97 2.77 1rfiA1 CYS 413 HB3 -0.04 0.09 0.00 -0.04 2.97 2.97 1rfiA1 SER 414 H -0.10 -0.06 -0.37 -0.55 8.46 7.39 1rfiA1 SER 414 HA -0.09 0.14 0.43 -0.75 4.49 4.23 1rfiA1 SER 414 HB2 -0.04 -0.01 0.05 -0.04 3.95 3.91 1rfiA1 SER 414 HB3 -0.04 0.04 0.05 -0.04 3.93 3.94 1rfiA1 GLU 415 H -0.19 0.09 0.06 -0.55 8.60 8.01 1rfiA1 GLU 415 HA -0.14 0.15 0.40 -0.75 4.29 3.94 1rfiA1 GLU 415 HB2 0.16 0.02 0.00 -0.04 2.09 2.24 1rfiA1 GLU 415 HB3 0.09 -0.01 0.07 -0.04 1.99 2.10 1rfiA1 GLU 415 HG2 -0.15 -0.02 0.21 -0.04 2.34 2.34 1rfiA1 GLU 415 HG3 -0.72 0.07 0.05 -0.04 2.34 1.69 1rfiA1 PHE 416 H -0.82 0.52 -0.06 -0.55 8.34 7.44 1rfiA1 PHE 416 HA -1.13 0.02 0.27 -0.75 4.62 3.03 1rfiA1 PHE 416 HB2 -2.65 -0.11 -0.01 -0.04 3.15 0.34 1rfiA1 PHE 416 HB3 -1.04 0.22 0.19 -0.04 3.06 2.39 1rfiA1 PHE 416 HD2 -0.62 0.01 -0.08 -0.04 7.28 6.54 1rfiA1 PHE 416 HE2 -1.17 0.01 -0.12 -0.04 7.38 6.06 1rfiA1 PHE 416 HZ -0.52 0.04 -0.13 -0.04 7.32 6.67 1rfiA1 LYS 417 H -0.33 0.59 0.01 -0.55 8.42 8.15 1rfiA1 LYS 417 HA -0.46 0.03 0.45 -0.75 4.32 3.58 1rfiA1 LYS 417 HB2 -0.13 -0.03 0.10 -0.04 1.87 1.77 1rfiA1 LYS 417 HB3 -0.15 0.17 0.09 -0.04 1.79 1.86 1rfiA1 LYS 417 HG2 -0.10 0.04 -0.13 -0.04 1.46 1.24 1rfiA1 LYS 417 HG3 -0.11 -0.02 -0.01 -0.04 1.46 1.29 1rfiA1 LYS 417 HD2 0.01 0.06 -0.10 -0.04 1.69 1.63 1rfiA1 LYS 417 HD3 -0.02 -0.14 -0.03 -0.04 1.68 1.45 1rfiA1 LYS 417 HE2 -0.03 -0.08 -0.00 -0.04 2.99 2.85 1rfiA1 LYS 417 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.93 1rfiA1 GLU 418 H -0.29 0.22 -0.58 -0.55 8.60 7.40 1rfiA1 GLU 418 HA -0.16 0.06 0.30 -0.75 4.29 3.74 1rfiA1 GLU 418 HB2 -0.20 0.04 0.12 -0.04 2.09 2.01 1rfiA1 GLU 418 HB3 -0.16 -0.08 -0.06 -0.04 1.99 1.65 1rfiA1 GLU 418 HG2 -0.14 0.34 0.17 -0.04 2.34 2.68 1rfiA1 GLU 418 HG3 -0.11 -0.18 0.01 -0.04 2.34 2.03 1rfiA1 SER 419 H -0.34 0.44 -0.15 -0.55 8.46 7.86 1rfiA1 SER 419 HA -0.25 -0.01 0.46 -0.75 4.49 3.93 1rfiA1 SER 419 HB2 -0.38 0.10 0.11 -0.04 3.95 3.73 1rfiA1 SER 419 HB3 -0.19 0.03 0.02 -0.04 3.93 3.75 1rfiA1 MET 420 H -0.46 0.29 -0.35 -0.55 8.47 7.41 1rfiA1 MET 420 HA -0.18 0.01 0.18 -0.75 4.52 3.78 1rfiA1 MET 420 HB2 -0.35 0.05 0.05 -0.04 2.15 1.86 1rfiA1 MET 420 HB3 -0.02 -0.01 -0.06 -0.04 2.03 1.90 1rfiA1 MET 420 HG2 -0.77 -0.07 -0.07 -0.04 2.63 1.67 1rfiA1 MET 420 HG3 -1.35 -0.02 -0.10 -0.04 2.56 1.06 1rfiA1 MET 420 HE3 -0.86 -0.02 -0.11 -0.04 2.10 1.06 1rfiA1 LEU 421 H -0.14 0.46 -0.24 -0.55 8.37 7.90 1rfiA1 LEU 421 HA 0.05 0.17 0.61 -0.75 4.35 4.43 1rfiA1 LEU 421 HB2 -0.02 -0.04 -0.42 -0.04 1.64 1.12 1rfiA1 LEU 421 HB3 -0.03 -0.03 -0.07 -0.04 1.64 1.46 1rfiA1 LEU 421 HG -0.11 0.14 0.06 -0.04 1.64 1.68 1rfiA1 LEU 421 HD13 -0.07 -0.03 0.35 -0.04 0.93 1.14 1rfiA1 LEU 421 HD23 -0.06 -0.04 -0.08 -0.04 0.89 0.66 1rfiA1 THR 422 H -0.12 0.27 -0.49 -0.55 8.28 7.40 1rfiA1 THR 422 HA -0.11 -0.05 0.43 -0.75 4.39 3.91 1rfiA1 THR 422 HB -0.19 0.06 0.05 -0.04 4.32 4.19 1rfiA1 THR 422 HG23 -0.16 -0.02 -0.20 -0.04 1.22 0.79 1rfiA1 LEU 423 H -0.10 0.20 0.09 -0.55 8.37 8.01 1rfiA1 LEU 423 HA -0.10 0.14 0.30 -0.75 4.35 3.94 1rfiA1 LEU 423 HB2 -0.12 -0.07 -0.01 -0.04 1.64 1.40 1rfiA1 LEU 423 HB3 -0.13 -0.02 -0.43 -0.04 1.64 1.02 1rfiA1 LEU 423 HG 0.01 0.18 -0.39 -0.04 1.64 1.40 1rfiA1 LEU 423 HD13 -0.27 -0.01 -0.02 -0.04 0.93 0.59 1rfiA1 LEU 423 HD23 0.05 0.01 0.04 -0.04 0.89 0.94 1rfiA1 GLY 424 H -0.12 0.49 -0.07 -0.55 8.43 8.18 1rfiA1 GLY 424 HA2 -0.11 0.43 0.35 -0.51 4.01 4.17 1rfiA1 GLY 424 HA3 -0.10 -0.18 0.18 -0.51 4.01 3.40 1rfiA1 VAL 435 HA 0.05 0.05 0.13 -0.75 4.13 3.60 1rfiA1 VAL 435 HB 0.02 -0.13 0.04 -0.04 2.12 2.01 1rfiA1 VAL 435 HG13 0.04 0.04 -0.25 -0.04 0.97 0.76 1rfiA1 VAL 435 HG23 0.02 0.01 0.06 -0.04 0.95 1.01 1rfiA1 PRO 436 HA 0.05 -0.02 0.48 -0.51 4.44 4.43 1rfiA1 PRO 436 HB2 0.20 0.00 0.00 -0.04 2.28 2.44 1rfiA1 PRO 436 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.01 1rfiA1 PRO 436 HG2 0.10 0.07 0.03 -0.04 2.03 2.19 1rfiA1 PRO 436 HG3 0.06 -0.01 0.04 -0.04 2.03 2.07 1rfiA1 PRO 436 HD2 0.08 0.13 -0.10 -0.04 3.68 3.75 1rfiA1 PRO 436 HD3 0.06 0.16 0.07 -0.04 3.65 3.89 1rfiA1 LEU 437 H 0.13 0.12 0.21 -0.55 8.37 8.29 1rfiA1 LEU 437 HA 0.17 0.26 0.96 -0.75 4.35 4.98 1rfiA1 LEU 437 HB2 0.12 0.07 0.02 -0.04 1.64 1.81 1rfiA1 LEU 437 HB3 0.32 -0.09 0.16 -0.04 1.64 1.99 1rfiA1 LEU 437 HG 0.21 -0.02 -0.30 -0.04 1.64 1.49 1rfiA1 LEU 437 HD13 0.14 0.04 -0.10 -0.04 0.93 0.97 1rfiA1 LEU 437 HD23 -0.06 -0.04 -0.10 -0.04 0.89 0.65 1rfiA1 TYR 438 H 0.33 0.74 0.31 -0.55 8.29 9.13 1rfiA1 TYR 438 HA 0.11 0.22 0.98 -0.75 4.56 5.11 1rfiA1 TYR 438 HB2 -0.03 0.00 0.21 -0.04 3.06 3.20 1rfiA1 TYR 438 HB3 -0.36 -0.02 -0.06 -0.04 2.98 2.50 1rfiA1 TYR 438 HD2 -0.54 0.06 -0.13 -0.04 7.15 6.50 1rfiA1 TYR 438 HE2 0.08 0.03 -0.06 -0.04 6.85 6.87 1rfiA1 LEU 439 H 0.39 0.61 0.20 -0.55 8.37 9.03 1rfiA1 LEU 439 HA 0.20 0.32 1.12 -0.75 4.35 5.23 1rfiA1 LEU 439 HB2 0.33 -0.01 -0.07 -0.04 1.64 1.85 1rfiA1 LEU 439 HB3 0.37 -0.03 -0.07 -0.04 1.64 1.87 1rfiA1 LEU 439 HG 0.34 0.03 -0.21 -0.04 1.64 1.77 1rfiA1 LEU 439 HD13 0.35 -0.03 -0.10 -0.04 0.93 1.12 1rfiA1 LEU 439 HD23 0.32 0.02 -0.18 -0.04 0.89 1.01 1rfiA1 ILE 440 H -0.18 0.82 0.44 -0.55 8.25 8.77 1rfiA1 ILE 440 HA -0.08 0.22 1.01 -0.75 4.18 4.58 1rfiA1 ILE 440 HB -0.28 -0.05 0.15 -0.04 1.89 1.66 1rfiA1 ILE 440 HG12 -0.06 0.03 -0.18 -0.04 1.49 1.24 1rfiA1 ILE 440 HG13 -0.08 -0.03 -0.34 -0.04 1.21 0.71 1rfiA1 ILE 440 HG23 -0.05 0.01 -0.28 -0.04 0.93 0.58 1rfiA1 ILE 440 HD13 -0.31 -0.01 -0.12 -0.04 0.88 0.40 1rfiA1 TYR 441 H -0.13 0.68 0.24 -0.55 8.29 8.53 1rfiA1 TYR 441 HA -0.45 0.26 0.82 -0.75 4.56 4.43 1rfiA1 TYR 441 HB2 -0.98 -0.00 -0.26 -0.04 3.06 1.77 1rfiA1 TYR 441 HB3 -0.93 -0.07 -0.04 -0.04 2.98 1.91 1rfiA1 TYR 441 HD2 0.08 0.02 -0.11 -0.04 7.15 7.10 1rfiA1 TYR 441 HE2 0.27 -0.01 -0.10 -0.04 6.85 6.96 1rfiA1 PRO 442 HA -0.05 -0.16 0.52 -0.51 4.44 4.24 1rfiA1 PRO 442 HB2 -0.43 -0.01 0.09 -0.04 2.28 1.90 1rfiA1 PRO 442 HB3 -0.29 -0.01 0.11 -0.04 2.02 1.78 1rfiA1 PRO 442 HG2 -0.56 0.13 0.14 -0.04 2.03 1.70 1rfiA1 PRO 442 HG3 -0.50 0.03 0.14 -0.04 2.03 1.67 1rfiA1 PRO 442 HD2 -1.26 0.13 0.27 -0.04 3.68 2.78 1rfiA1 PRO 442 HD3 -0.51 0.25 0.25 -0.04 3.65 3.59 1rfiA1 SER 443 H -0.01 0.00 0.28 -0.55 8.46 8.18 1rfiA1 SER 443 HA 0.05 0.27 0.85 -0.75 4.49 4.90 1rfiA1 SER 443 HB2 -0.34 -0.00 0.22 -0.04 3.95 3.79 1rfiA1 SER 443 HB3 -0.51 0.13 0.11 -0.04 3.93 3.61 1rfiA1 VAL 444 H 0.02 0.55 0.21 -0.55 8.24 8.48 1rfiA1 VAL 444 HA 0.26 0.10 0.48 -0.75 4.13 4.21 1rfiA1 VAL 444 HB 0.04 -0.06 0.16 -0.04 2.12 2.21 1rfiA1 VAL 444 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.81 1rfiA1 VAL 444 HG23 0.06 0.05 -0.08 -0.04 0.95 0.94 1rfiA1 GLU 445 H -0.03 0.10 -0.02 -0.55 8.60 8.10 1rfiA1 GLU 445 HA -0.04 0.10 0.44 -0.75 4.29 4.04 1rfiA1 GLU 445 HB2 -0.06 -0.07 0.08 -0.04 2.09 2.00 1rfiA1 GLU 445 HB3 -0.05 0.09 -0.09 -0.04 1.99 1.90 1rfiA1 GLU 445 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.31 1rfiA1 GLU 445 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.30 1rfiA1 ASN 446 H -0.07 -0.02 -0.33 -0.55 8.53 7.57 1rfiA1 ASN 446 HA -0.05 0.11 0.38 -0.75 4.76 4.45 1rfiA1 ASN 446 HB2 -0.08 0.11 0.21 -0.04 2.88 3.08 1rfiA1 ASN 446 HB3 -0.04 0.11 0.05 -0.04 2.79 2.87 1rfiA1 ASN 446 HD21 0.01 0.04 0.06 -0.04 7.03 7.10 1rfiA1 ASN 446 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 1rfiA1 VAL 447 H -0.16 0.40 -0.21 -0.55 8.24 7.71 1rfiA1 VAL 447 HA -0.36 0.05 0.36 -0.75 4.13 3.43 1rfiA1 VAL 447 HB -0.40 0.05 0.16 -0.04 2.12 1.88 1rfiA1 VAL 447 HG13 -1.11 -0.03 -0.20 -0.04 0.97 -0.41 1rfiA1 VAL 447 HG23 -0.71 0.03 -0.04 -0.04 0.95 0.19 1rfiA1 ARG 448 H -0.18 0.76 0.03 -0.55 8.46 8.51 1rfiA1 ARG 448 HA -0.75 -0.11 0.32 -0.75 4.34 3.05 1rfiA1 ARG 448 HB2 -0.07 0.01 0.05 -0.04 1.90 1.84 1rfiA1 ARG 448 HB3 -0.13 0.06 0.10 -0.04 1.80 1.78 1rfiA1 ARG 448 HG2 -0.24 0.02 -0.13 -0.04 1.67 1.28 1rfiA1 ARG 448 HG3 -0.54 -0.06 -0.10 -0.04 1.67 0.92 1rfiA1 ARG 448 HD2 0.06 0.11 -0.24 -0.04 3.22 3.12 1rfiA1 ARG 448 HD3 0.10 -0.10 -0.10 -0.04 3.22 3.08 1rfiA1 THR 449 H -0.17 0.46 -0.37 -0.55 8.28 7.65 1rfiA1 THR 449 HA -0.17 0.08 0.69 -0.75 4.39 4.23 1rfiA1 THR 449 HB -0.09 -0.04 0.15 -0.04 4.32 4.30 1rfiA1 THR 449 HG23 -0.09 -0.01 -0.06 -0.04 1.22 1.02 1rfiA1 SER 450 H -0.20 0.34 -0.34 -0.55 8.46 7.71 1rfiA1 SER 450 HA -0.10 0.08 0.61 -0.75 4.49 4.32 1rfiA1 SER 450 HB2 -0.15 0.06 0.30 -0.04 3.95 4.12 1rfiA1 SER 450 HB3 -0.19 0.17 0.22 -0.04 3.93 4.09 1rfiA1 LEU 451 H -0.08 0.72 0.36 -0.55 8.37 8.82 1rfiA1 LEU 451 HA -0.06 0.09 0.59 -0.75 4.35 4.22 1rfiA1 LEU 451 HB2 -0.06 0.04 0.18 -0.04 1.64 1.75 1rfiA1 LEU 451 HB3 -0.03 -0.01 0.05 -0.04 1.64 1.61 1rfiA1 LEU 451 HG -0.06 -0.06 -0.01 -0.04 1.64 1.47 1rfiA1 LEU 451 HD13 -0.06 0.04 -0.13 -0.04 0.93 0.73 1rfiA1 LEU 451 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 1rfiA1 GLU 452 H -0.06 0.10 -0.05 -0.55 8.60 8.04 1rfiA1 GLU 452 HA 0.14 0.16 0.68 -0.75 4.29 4.52 1rfiA1 GLU 452 HB2 -0.09 0.03 0.02 -0.04 2.09 2.01 1rfiA1 GLU 452 HB3 -0.00 -0.07 -0.07 -0.04 1.99 1.81 1rfiA1 GLU 452 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.27 1rfiA1 GLU 452 HG3 -0.05 0.05 0.03 -0.04 2.34 2.33 1rfiA1 GLY 453 H -0.11 0.10 -0.28 -0.55 8.43 7.60 1rfiA1 GLY 453 HA2 -0.24 0.25 0.36 -0.51 4.01 3.87 1rfiA1 GLY 453 HA3 -0.02 -0.04 0.69 -0.51 4.01 4.12 1rfiA1 TYR 454 H -0.11 0.09 0.14 -0.55 8.29 7.86 1rfiA1 TYR 454 HA -0.54 0.04 0.18 -0.75 4.56 3.48 1rfiA1 TYR 454 HB2 0.25 0.06 0.02 -0.04 3.06 3.35 1rfiA1 TYR 454 HB3 -0.05 -0.00 -0.06 -0.04 2.98 2.83 1rfiA1 TYR 454 HD2 0.04 0.01 -0.14 -0.04 7.15 7.01 1rfiA1 TYR 454 HE2 0.07 0.08 0.09 -0.04 6.85 7.05 1rfiA1 PRO 455 HA 0.18 0.04 0.38 -0.51 4.44 4.52 1rfiA1 PRO 455 HB2 0.09 0.08 -0.10 -0.04 2.28 2.30 1rfiA1 PRO 455 HB3 0.24 -0.01 0.05 -0.04 2.02 2.26 1rfiA1 PRO 455 HG2 0.17 0.11 0.02 -0.04 2.03 2.28 1rfiA1 PRO 455 HG3 0.40 0.01 0.01 -0.04 2.03 2.42 1rfiA1 PRO 455 HD2 0.10 0.35 -0.34 -0.04 3.68 3.74 1rfiA1 PRO 455 HD3 0.31 -0.01 0.06 -0.04 3.65 3.97 1rfiA1 ALA 456 H -0.22 0.55 -0.52 -0.55 8.40 7.67 1rfiA1 ALA 456 HA -0.16 0.04 0.49 -0.75 4.34 3.95 1rfiA1 ALA 456 HB3 -0.34 0.00 0.05 -0.04 1.41 1.09 1rfiA1 GLY 457 H -0.79 0.70 -0.17 -0.55 8.43 7.62 1rfiA1 GLY 457 HA2 -1.02 0.05 0.37 -0.51 4.01 2.90 1rfiA1 GLY 457 HA3 -1.30 0.06 0.29 -0.51 4.01 2.56 1rfiA1 GLY 458 H -0.00 0.38 -0.59 -0.55 8.43 7.68 1rfiA1 GLY 458 HA2 0.79 0.03 0.44 -0.51 4.01 4.76 1rfiA1 GLY 458 HA3 0.41 0.02 0.25 -0.51 4.01 4.18 1rfiA1 SER 459 H 0.04 0.54 -0.37 -0.55 8.46 8.11 1rfiA1 SER 459 HA 0.11 0.10 0.80 -0.75 4.49 4.75 1rfiA1 SER 459 HB2 -0.03 0.14 0.06 -0.04 3.95 4.08 1rfiA1 SER 459 HB3 0.10 -0.00 0.17 -0.04 3.93 4.16 1rfiA1 LEU 460 H 0.14 0.32 -0.46 -0.55 8.37 7.82 1rfiA1 LEU 460 HA 0.07 0.48 0.93 -0.75 4.35 5.07 1rfiA1 LEU 460 HB2 -0.02 -0.07 0.21 -0.04 1.64 1.71 1rfiA1 LEU 460 HB3 0.31 -0.05 0.19 -0.04 1.64 2.05 1rfiA1 LEU 460 HG -0.20 0.04 -0.30 -0.04 1.64 1.14 1rfiA1 LEU 460 HD13 -0.58 -0.05 -0.09 -0.04 0.93 0.17 1rfiA1 LEU 460 HD23 -0.25 0.06 0.18 -0.04 0.89 0.83 1rfiA1 PRO 461 HA -1.73 0.12 0.22 -0.51 4.44 2.54 1rfiA1 PRO 461 HB2 -0.86 -0.09 0.19 -0.04 2.28 1.48 1rfiA1 PRO 461 HB3 -1.64 0.07 0.02 -0.04 2.02 0.43 1rfiA1 PRO 461 HG2 -0.24 -0.09 0.01 -0.04 2.03 1.66 1rfiA1 PRO 461 HG3 -0.24 0.05 -0.03 -0.04 2.03 1.77 1rfiA1 PRO 461 HD2 -0.06 0.26 0.13 -0.04 3.68 3.97 1rfiA1 PRO 461 HD3 -0.08 0.25 -0.47 -0.04 3.65 3.31 1rfiA1 TYR 462 H 0.21 0.55 -0.16 -0.55 8.29 8.34 1rfiA1 TYR 462 HA -0.05 0.04 0.68 -0.75 4.56 4.47 1rfiA1 TYR 462 HB2 0.11 0.05 0.05 -0.04 3.06 3.23 1rfiA1 TYR 462 HB3 0.15 0.17 0.26 -0.04 2.98 3.51 1rfiA1 TYR 462 HD2 -0.02 0.05 0.02 -0.04 7.15 7.15 1rfiA1 TYR 462 HE2 -0.11 -0.02 -0.15 -0.04 6.85 6.53 1rfiA1 SER 463 H 0.26 0.18 0.24 -0.55 8.46 8.59 1rfiA1 SER 463 HA 0.40 0.11 0.71 -0.75 4.49 4.96 1rfiA1 SER 463 HB2 0.35 0.04 0.08 -0.04 3.95 4.38 1rfiA1 SER 463 HB3 0.39 0.20 0.08 -0.04 3.93 4.56 1rfiA1 ILE 464 H 0.05 0.20 0.11 -0.55 8.25 8.06 1rfiA1 ILE 464 HA -0.13 0.11 0.35 -0.75 4.18 3.75 1rfiA1 ILE 464 HB -0.06 0.05 0.05 -0.04 1.89 1.88 1rfiA1 ILE 464 HG12 -0.06 0.06 -0.03 -0.04 1.49 1.42 1rfiA1 ILE 464 HG13 -0.05 -0.03 -0.10 -0.04 1.21 0.99 1rfiA1 ILE 464 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.85 1rfiA1 ILE 464 HD13 -0.08 0.01 -0.00 -0.04 0.88 0.77 1rfiA1 GLN 465 H 0.03 0.08 -0.20 -0.55 8.47 7.84 1rfiA1 GLN 465 HA 0.00 0.10 0.37 -0.75 4.36 4.08 1rfiA1 GLN 465 HB2 0.07 -0.04 0.01 -0.04 2.15 2.15 1rfiA1 GLN 465 HB3 0.03 0.05 -0.01 -0.04 2.02 2.05 1rfiA1 GLN 465 HG2 0.04 0.05 0.01 -0.04 2.40 2.46 1rfiA1 GLN 465 HG3 0.02 0.03 0.02 -0.04 2.39 2.42 1rfiA1 GLN 465 HE21 0.02 0.04 0.01 -0.04 6.97 7.01 1rfiA1 GLN 465 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 1rfiA1 THR 466 H 0.04 0.15 -0.29 -0.55 8.28 7.63 1rfiA1 THR 466 HA 0.04 0.05 0.52 -0.75 4.39 4.24 1rfiA1 THR 466 HB 0.20 0.10 0.11 -0.04 4.32 4.69 1rfiA1 THR 466 HG23 0.11 0.01 -0.22 -0.04 1.22 1.08 1rfiA1 ALA 467 H -0.17 0.54 0.00 -0.55 8.40 8.22 1rfiA1 ALA 467 HA 0.01 0.04 0.24 -0.75 4.34 3.88 1rfiA1 ALA 467 HB3 -0.50 0.01 -0.04 -0.04 1.41 0.84 1rfiA1 GLU 468 H -0.05 0.59 -0.29 -0.55 8.60 8.30 1rfiA1 GLU 468 HA -0.02 0.05 0.34 -0.75 4.29 3.90 1rfiA1 GLU 468 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 1rfiA1 GLU 468 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.98 1rfiA1 GLU 468 HG2 -0.01 0.17 0.06 -0.04 2.34 2.52 1rfiA1 GLU 468 HG3 -0.00 -0.03 -0.13 -0.04 2.34 2.14 1rfiA1 LYS 469 H -0.01 0.38 -0.45 -0.55 8.42 7.79 1rfiA1 LYS 469 HA 0.03 0.06 0.43 -0.75 4.32 4.07 1rfiA1 LYS 469 HB2 0.02 0.19 0.11 -0.04 1.87 2.15 1rfiA1 LYS 469 HB3 0.05 -0.12 0.05 -0.04 1.79 1.73 1rfiA1 LYS 469 HG2 0.02 -0.04 0.03 -0.04 1.46 1.42 1rfiA1 LYS 469 HG3 0.01 0.34 0.15 -0.04 1.46 1.92 1rfiA1 LYS 469 HD2 0.02 -0.08 0.02 -0.04 1.69 1.60 1rfiA1 LYS 469 HD3 0.01 -0.04 0.02 -0.04 1.68 1.64 1rfiA1 LYS 469 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.90 1rfiA1 LYS 469 HE3 0.01 0.15 0.01 -0.04 2.99 3.12 1rfiA1 GLN 470 H -0.10 0.42 -0.46 -0.55 8.47 7.79 1rfiA1 GLN 470 HA -0.01 0.19 0.84 -0.75 4.36 4.62 1rfiA1 GLN 470 HB2 -0.94 -0.12 0.15 -0.04 2.15 1.20 1rfiA1 GLN 470 HB3 -0.03 0.06 -0.15 -0.04 2.02 1.85 1rfiA1 GLN 470 HG2 -0.06 0.25 -0.02 -0.04 2.40 2.53 1rfiA1 GLN 470 HG3 -0.21 0.04 -0.04 -0.04 2.39 2.14 1rfiA1 GLN 470 HE21 -0.08 0.29 -0.03 -0.04 6.97 7.10 1rfiA1 GLN 470 HE22 0.14 -0.00 -0.12 -0.04 7.69 7.67 1rfiA1 ASN 471 H -0.11 0.28 -0.06 -0.55 8.53 8.09 1rfiA1 ASN 471 HA -0.56 0.11 0.39 -0.75 4.76 3.95 1rfiA1 ASN 471 HB2 -0.04 0.06 0.13 -0.04 2.88 2.99 1rfiA1 ASN 471 HB3 -0.03 0.01 -0.04 -0.04 2.79 2.68 1rfiA1 ASN 471 HD21 0.08 0.02 0.03 -0.04 7.03 7.12 1rfiA1 ASN 471 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 1rfiA1 TRP 472 H 0.00 0.08 -0.44 -0.55 7.97 7.06 1rfiA1 TRP 472 HA -0.04 0.09 0.43 -0.75 4.62 4.35 1rfiA1 TRP 472 HB2 0.04 -0.01 0.04 -0.04 3.23 3.26 1rfiA1 TRP 472 HB3 -0.01 0.04 0.10 -0.04 3.23 3.32 1rfiA1 TRP 472 HD1 -0.03 0.09 0.03 -0.04 7.22 7.27 1rfiA1 TRP 472 HE1 -0.01 0.41 -0.11 -0.04 10.20 10.45 1rfiA1 TRP 472 HE3 0.18 0.06 -0.36 -0.04 7.59 7.44 1rfiA1 TRP 472 HZ2 0.02 0.08 -0.34 -0.04 7.44 7.17 1rfiA1 TRP 472 HZ3 -0.14 0.08 -0.05 -0.04 7.13 6.97 1rfiA1 TRP 472 HH2 0.02 -0.04 -0.09 -0.04 7.19 7.04 1rfiA1 LEU 473 H -1.55 0.45 -0.15 -0.55 8.37 6.56 1rfiA1 LEU 473 HA -0.28 -0.01 0.27 -0.75 4.35 3.58 1rfiA1 LEU 473 HB2 -1.75 -0.09 0.08 -0.04 1.64 -0.16 1rfiA1 LEU 473 HB3 -0.99 0.18 0.09 -0.04 1.64 0.88 1rfiA1 LEU 473 HG -0.37 0.03 -0.24 -0.04 1.64 1.02 1rfiA1 LEU 473 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.82 1rfiA1 LEU 473 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.56 1rfiA1 HIS 474 H -0.60 0.35 -0.48 -0.55 8.41 7.14 1rfiA1 HIS 474 HA -1.01 0.06 0.23 -0.75 4.63 3.15 1rfiA1 HIS 474 HB2 -0.15 0.12 0.07 -0.04 3.26 3.26 1rfiA1 HIS 474 HB3 -0.20 -0.01 0.12 -0.04 3.20 3.07 1rfiA1 HIS 474 HD2 -1.09 -0.02 -0.22 -0.04 6.97 5.59 1rfiA1 HIS 474 HE1 -0.14 -0.02 -0.07 -0.04 7.75 7.48 1rfiA1 SER 475 H 0.01 0.41 -0.20 -0.55 8.46 8.13 1rfiA1 SER 475 HA -0.03 0.14 0.76 -0.75 4.49 4.61 1rfiA1 SER 475 HB2 -0.16 0.00 0.06 -0.04 3.95 3.81 1rfiA1 SER 475 HB3 -0.03 -0.03 0.15 -0.04 3.93 3.97 1rfiA1 TYR 476 H 0.25 0.41 -0.15 -0.55 8.29 8.25 1rfiA1 TYR 476 HA 0.14 0.17 0.77 -0.75 4.56 4.88 1rfiA1 TYR 476 HB2 0.28 0.18 0.14 -0.04 3.06 3.63 1rfiA1 TYR 476 HB3 0.28 -0.07 0.10 -0.04 2.98 3.25 1rfiA1 TYR 476 HD2 0.16 0.17 0.07 -0.04 7.15 7.52 1rfiA1 TYR 476 HE2 0.25 -0.04 -0.02 -0.04 6.85 7.00 1rfiA1 PHE 477 H 0.11 0.25 -0.44 -0.55 8.34 7.70 1rfiA1 PHE 477 HA 0.03 0.21 0.38 -0.75 4.62 4.48 1rfiA1 PHE 477 HB2 -0.60 0.20 0.16 -0.04 3.15 2.86 1rfiA1 PHE 477 HB3 -1.24 -0.01 -0.05 -0.04 3.06 1.72 1rfiA1 PHE 477 HD2 0.17 -0.05 -0.22 -0.04 7.28 7.14 1rfiA1 PHE 477 HE2 -0.06 -0.03 -0.13 -0.04 7.38 7.11 1rfiA1 PHE 477 HZ -0.15 -0.06 -0.15 -0.04 7.32 6.93 1rfiA1 HIS 478 H 0.03 0.53 0.48 -0.55 8.41 8.91 1rfiA1 HIS 478 HA 0.13 0.02 0.91 -0.75 4.63 4.94 1rfiA1 HIS 478 HB2 0.05 0.02 -0.10 -0.04 3.26 3.20 1rfiA1 HIS 478 HB3 0.08 -0.03 -0.19 -0.04 3.20 3.02 1rfiA1 HIS 478 HD2 0.17 -0.06 -0.79 -0.04 6.97 6.25 1rfiA1 HIS 478 HE1 -0.07 0.06 -0.00 -0.04 7.75 7.69 1rfiA1 LYS 479 H 0.25 0.66 0.19 -0.55 8.42 8.97 1rfiA1 LYS 479 HA 0.29 0.02 0.40 -0.75 4.32 4.28 1rfiA1 LYS 479 HB2 0.07 0.00 -0.10 -0.04 1.87 1.81 1rfiA1 LYS 479 HB3 0.08 -0.05 0.05 -0.04 1.79 1.83 1rfiA1 LYS 479 HG2 0.07 -0.13 -0.00 -0.04 1.46 1.35 1rfiA1 LYS 479 HG3 0.22 0.21 -0.15 -0.04 1.46 1.70 1rfiA1 LYS 479 HD2 0.03 0.02 -0.07 -0.04 1.69 1.64 1rfiA1 LYS 479 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.55 1rfiA1 LYS 479 HE2 0.02 -0.24 0.06 -0.04 2.99 2.79 1rfiA1 LYS 479 HE3 0.07 0.35 -0.08 -0.04 2.99 3.28 1rfiA1 TRP 480 H 0.21 -0.00 0.13 -0.55 7.97 7.76 1rfiA1 TRP 480 HA -0.15 0.15 0.65 -0.75 4.62 4.52 1rfiA1 TRP 480 HB2 -0.19 0.03 0.06 -0.04 3.23 3.09 1rfiA1 TRP 480 HB3 -0.14 -0.07 0.17 -0.04 3.23 3.14 1rfiA1 TRP 480 HD1 -0.13 0.13 -0.13 -0.04 7.22 7.05 1rfiA1 TRP 480 HE1 -0.11 0.51 -0.07 -0.04 10.20 10.49 1rfiA1 TRP 480 HE3 -0.30 0.00 -0.07 -0.04 7.59 7.18 1rfiA1 TRP 480 HZ2 -0.05 0.04 -0.11 -0.04 7.44 7.28 1rfiA1 TRP 480 HZ3 -0.42 0.02 -0.12 -0.04 7.13 6.57 1rfiA1 TRP 480 HH2 0.11 -0.00 -0.17 -0.04 7.19 7.09 1rfiA1 SER 481 H -0.71 0.37 0.15 -0.55 8.46 7.73 1rfiA1 SER 481 HA -0.38 0.07 0.64 -0.75 4.49 4.07 1rfiA1 SER 481 HB2 -0.15 0.08 -0.17 -0.04 3.95 3.67 1rfiA1 SER 481 HB3 -0.22 0.09 0.04 -0.04 3.93 3.79 1rfiA1 ALA 482 H -0.39 0.11 0.02 -0.55 8.40 7.58 1rfiA1 ALA 482 HA -0.36 0.11 0.84 -0.75 4.34 4.18 1rfiA1 ALA 482 HB3 -0.50 0.10 -0.13 -0.04 1.41 0.84 1rfiA1 GLU 483 H -0.19 0.22 0.03 -0.55 8.60 8.11 1rfiA1 GLU 483 HA -0.16 0.01 0.54 -0.75 4.29 3.92 1rfiA1 GLU 483 HB2 -0.09 0.07 0.08 -0.04 2.09 2.10 1rfiA1 GLU 483 HB3 -0.07 0.08 0.04 -0.04 1.99 2.00 1rfiA1 GLU 483 HG2 -0.13 -0.11 0.09 -0.04 2.34 2.15 1rfiA1 GLU 483 HG3 -0.08 0.10 0.03 -0.04 2.34 2.35 1rfiA1 THR 484 H -0.11 0.09 -0.21 -0.55 8.28 7.51 1rfiA1 THR 484 HA 0.00 0.07 0.39 -0.75 4.39 4.10 1rfiA1 THR 484 HB -0.04 0.06 0.04 -0.04 4.32 4.34 1rfiA1 THR 484 HG23 -0.08 0.03 -0.39 -0.04 1.22 0.75 1rfiA1 SER 485 H -0.14 0.19 -0.46 -0.55 8.46 7.51 1rfiA1 SER 485 HA 0.02 0.19 0.97 -0.75 4.49 4.92 1rfiA1 SER 485 HB2 -0.38 0.02 0.15 -0.04 3.95 3.70 1rfiA1 SER 485 HB3 -0.48 0.01 -0.03 -0.04 3.93 3.38 1rfiA1 GLY 486 H -0.27 0.32 -0.12 -0.55 8.43 7.81 1rfiA1 GLY 486 HA2 -0.56 -0.07 0.37 -0.51 4.01 3.23 1rfiA1 GLY 486 HA3 -1.50 0.04 0.47 -0.51 4.01 2.52 1rfiA1 ARG 487 H -0.19 0.45 -0.07 -0.55 8.46 8.10 1rfiA1 ARG 487 HA -0.06 0.19 0.81 -0.75 4.34 4.53 1rfiA1 ARG 487 HB2 0.00 0.05 -0.06 -0.04 1.90 1.84 1rfiA1 ARG 487 HB3 0.17 0.04 0.10 -0.04 1.80 2.08 1rfiA1 ARG 487 HG2 -0.03 -0.03 -0.13 -0.04 1.67 1.44 1rfiA1 ARG 487 HG3 -0.11 0.19 -0.44 -0.04 1.67 1.27 1rfiA1 ARG 487 HD2 -0.15 0.03 -0.04 -0.04 3.22 3.02 1rfiA1 ARG 487 HD3 0.00 -0.09 -0.03 -0.04 3.22 3.06 1rfiA1 SER 488 H -0.12 0.12 -0.19 -0.55 8.46 7.72 1rfiA1 SER 488 HA -0.14 0.07 0.35 -0.75 4.49 4.00 1rfiA1 SER 488 HB2 -0.09 0.08 -0.05 -0.04 3.95 3.85 1rfiA1 SER 488 HB3 -0.08 0.15 0.02 -0.04 3.93 3.98 1rfiA1 ASN 489 H -0.01 0.06 -0.44 -0.55 8.53 7.59 1rfiA1 ASN 489 HA -0.00 0.25 0.80 -0.75 4.76 5.05 1rfiA1 ASN 489 HB2 -0.05 0.04 -0.02 -0.04 2.88 2.82 1rfiA1 ASN 489 HB3 -0.06 -0.06 0.15 -0.04 2.79 2.78 1rfiA1 ASN 489 HD21 -0.05 -0.02 -0.05 -0.04 7.03 6.86 1rfiA1 ASN 489 HD22 -0.05 0.03 -0.03 -0.04 7.74 7.64 1rfiA1 ALA 490 H 0.09 0.24 -0.40 -0.55 8.40 7.78 1rfiA1 ALA 490 HA -0.08 0.20 0.93 -0.75 4.34 4.63 1rfiA1 ALA 490 HB3 -0.02 -0.01 -0.16 -0.04 1.41 1.19 1rfiA1 MET 491 H -0.20 0.12 0.11 -0.55 8.47 7.95 1rfiA1 MET 491 HA -0.62 0.09 0.21 -0.75 4.52 3.44 1rfiA1 MET 491 HB2 -0.30 -0.06 0.10 -0.04 2.15 1.85 1rfiA1 MET 491 HB3 -0.43 0.13 -0.02 -0.04 2.03 1.68 1rfiA1 MET 491 HG2 -0.26 -0.03 0.04 -0.04 2.63 2.34 1rfiA1 MET 491 HG3 -0.39 -0.06 -0.03 -0.04 2.56 2.05 1rfiA1 MET 491 HE3 -0.06 0.01 -0.24 -0.04 2.10 1.77 1rfiA1 PRO 492 HA -0.59 0.09 0.67 -0.51 4.44 4.10 1rfiA1 PRO 492 HB2 -0.70 0.16 -0.04 -0.04 2.28 1.66 1rfiA1 PRO 492 HB3 -2.09 -0.01 0.07 -0.04 2.02 -0.06 1rfiA1 PRO 492 HG2 -0.73 0.08 0.15 -0.04 2.03 1.49 1rfiA1 PRO 492 HG3 -1.30 -0.03 0.06 -0.04 2.03 0.73 1rfiA1 PRO 492 HD2 -0.82 0.02 0.20 -0.04 3.68 3.04 1rfiA1 PRO 492 HD3 -2.18 0.13 0.16 -0.04 3.65 1.72 1rfiA1 HIS 493 H -0.16 0.58 0.42 -0.55 8.41 8.71 1rfiA1 HIS 493 HA -0.15 0.16 0.65 -0.75 4.63 4.54 1rfiA1 HIS 493 HB2 -0.17 -0.01 0.03 -0.04 3.26 3.07 1rfiA1 HIS 493 HB3 -0.17 -0.02 0.04 -0.04 3.20 3.01 1rfiA1 HIS 493 HD2 -0.05 0.17 0.16 -0.04 6.97 7.20 1rfiA1 HIS 493 HE1 -0.05 0.01 0.17 -0.04 7.75 7.84 1rfiA1 ILE 494 H -0.09 0.26 0.30 -0.55 8.25 8.18 1rfiA1 ILE 494 HA 0.05 -0.00 0.66 -0.75 4.18 4.13 1rfiA1 ILE 494 HB 0.09 -0.11 -0.09 -0.04 1.89 1.75 1rfiA1 ILE 494 HG12 0.29 0.09 -0.23 -0.04 1.49 1.61 1rfiA1 ILE 494 HG13 0.26 -0.07 0.08 -0.04 1.21 1.44 1rfiA1 ILE 494 HG23 0.11 0.00 -0.19 -0.04 0.93 0.81 1rfiA1 ILE 494 HD13 0.49 0.01 -0.21 -0.04 0.88 1.14 1rfiA1 LYS 495 H 0.12 0.25 0.24 -0.55 8.42 8.47 1rfiA1 LYS 495 HA 0.03 0.26 0.65 -0.75 4.32 4.51 1rfiA1 LYS 495 HB2 0.22 0.01 -0.06 -0.04 1.87 2.01 1rfiA1 LYS 495 HB3 0.24 0.09 0.10 -0.04 1.79 2.18 1rfiA1 LYS 495 HG2 0.13 -0.13 -0.37 -0.04 1.46 1.05 1rfiA1 LYS 495 HG3 0.02 -0.04 -0.15 -0.04 1.46 1.25 1rfiA1 LYS 495 HD2 -0.05 -0.08 -0.17 -0.04 1.69 1.34 1rfiA1 LYS 495 HD3 0.05 0.14 0.10 -0.04 1.68 1.93 1rfiA1 LYS 495 HE2 -0.17 0.02 0.16 -0.04 2.99 2.96 1rfiA1 LYS 495 HE3 0.10 0.05 0.02 -0.04 2.99 3.11 1rfiA1 THR 496 H -0.11 0.55 0.30 -0.55 8.28 8.48 1rfiA1 THR 496 HA 0.11 0.32 0.99 -0.75 4.39 5.05 1rfiA1 THR 496 HB -0.39 0.06 0.09 -0.04 4.32 4.05 1rfiA1 THR 496 HG23 0.40 -0.04 -0.26 -0.04 1.22 1.28 1rfiA1 TYR 497 H 0.02 0.54 0.40 -0.55 8.29 8.69 1rfiA1 TYR 497 HA 0.06 0.33 0.85 -0.75 4.56 5.05 1rfiA1 TYR 497 HB2 0.36 -0.07 0.02 -0.04 3.06 3.33 1rfiA1 TYR 497 HB3 0.21 0.08 0.12 -0.04 2.98 3.35 1rfiA1 TYR 497 HD2 0.29 0.01 -0.17 -0.04 7.15 7.24 1rfiA1 TYR 497 HE2 0.43 -0.01 -0.17 -0.04 6.85 7.06 1rfiA1 MET 498 H -0.15 0.58 0.39 -0.55 8.47 8.74 1rfiA1 MET 498 HA -1.03 0.12 0.56 -0.75 4.52 3.42 1rfiA1 MET 498 HB2 -0.20 0.08 0.24 -0.04 2.15 2.23 1rfiA1 MET 498 HB3 -0.33 -0.01 -0.16 -0.04 2.03 1.49 1rfiA1 MET 498 HG2 -0.04 -0.05 -0.16 -0.04 2.63 2.34 1rfiA1 MET 498 HG3 -0.12 0.04 -0.27 -0.04 2.56 2.16 1rfiA1 MET 498 HE3 0.11 -0.00 -0.15 -0.04 2.10 2.01 1rfiA1 ARG 499 H -0.70 0.23 0.17 -0.55 8.46 7.61 1rfiA1 ARG 499 HA -0.32 0.42 1.07 -0.75 4.34 4.75 1rfiA1 ARG 499 HB2 -1.25 0.04 -0.09 -0.04 1.90 0.55 1rfiA1 ARG 499 HB3 -0.72 -0.28 0.27 -0.04 1.80 1.03 1rfiA1 ARG 499 HG2 0.01 -0.09 0.00 -0.04 1.67 1.55 1rfiA1 ARG 499 HG3 0.11 0.14 -0.09 -0.04 1.67 1.79 1rfiA1 ARG 499 HD2 -0.07 -0.02 0.00 -0.04 3.22 3.08 1rfiA1 ARG 499 HD3 0.17 0.08 -0.04 -0.04 3.22 3.39 1rfiA1 PRO 500 HA -0.15 0.11 0.74 -0.51 4.44 4.62 1rfiA1 PRO 500 HB2 -0.62 0.13 0.03 -0.04 2.28 1.78 1rfiA1 PRO 500 HB3 -0.09 -0.00 0.09 -0.04 2.02 1.97 1rfiA1 PRO 500 HG2 -0.04 0.03 -0.07 -0.04 2.03 1.91 1rfiA1 PRO 500 HG3 -0.02 -0.04 -0.07 -0.04 2.03 1.86 1rfiA1 PRO 500 HD2 -0.16 0.33 -0.04 -0.04 3.68 3.77 1rfiA1 PRO 500 HD3 -0.17 0.11 -0.25 -0.04 3.65 3.30 1rfiA1 SER 501 H -0.60 0.47 0.32 -0.55 8.46 8.11 1rfiA1 SER 501 HA -2.58 0.21 0.66 -0.75 4.49 2.02 1rfiA1 SER 501 HB2 -1.04 0.01 0.16 -0.04 3.95 3.04 1rfiA1 SER 501 HB3 -1.51 0.07 0.10 -0.04 3.93 2.55 1rfiA1 PRO 502 HA -0.48 0.22 0.45 -0.51 4.44 4.11 1rfiA1 PRO 502 HB2 -0.22 -0.09 0.06 -0.04 2.28 1.99 1rfiA1 PRO 502 HB3 -0.18 0.10 0.17 -0.04 2.02 2.07 1rfiA1 PRO 502 HG2 -0.21 -0.04 0.06 -0.04 2.03 1.80 1rfiA1 PRO 502 HG3 -0.31 0.38 -0.02 -0.04 2.03 2.03 1rfiA1 PRO 502 HD2 -0.66 -0.02 0.20 -0.04 3.68 3.16 1rfiA1 PRO 502 HD3 -1.81 0.15 0.25 -0.04 3.65 2.20 1rfiA1 ASP 503 H -0.37 0.00 -0.25 -0.55 8.40 7.23 1rfiA1 ASP 503 HA -0.01 0.30 0.97 -0.75 4.63 5.13 1rfiA1 ASP 503 HB2 -0.03 0.03 0.15 -0.04 2.71 2.82 1rfiA1 ASP 503 HB3 -0.08 0.01 0.03 -0.04 2.70 2.62 1rfiA1 PHE 504 H -0.56 0.57 -0.31 -0.55 8.34 7.48 1rfiA1 PHE 504 HA -0.21 0.09 0.33 -0.75 4.62 4.07 1rfiA1 PHE 504 HB2 -0.14 0.17 -0.26 -0.04 3.15 2.88 1rfiA1 PHE 504 HB3 -0.15 -0.05 0.11 -0.04 3.06 2.93 1rfiA1 PHE 504 HD2 -0.17 -0.03 -0.17 -0.04 7.28 6.87 1rfiA1 PHE 504 HE2 -0.30 0.00 -0.03 -0.04 7.38 7.02 1rfiA1 PHE 504 HZ -0.74 -0.00 -0.03 -0.04 7.32 6.51 1rfiA1 SER 505 H -0.13 -0.07 -0.46 -0.55 8.46 7.25 1rfiA1 SER 505 HA -0.02 0.21 0.69 -0.75 4.49 4.61 1rfiA1 SER 505 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 1rfiA1 SER 505 HB3 -0.04 0.06 0.03 -0.04 3.93 3.94 1rfiA1 LYS 506 H -0.19 -0.00 0.04 -0.55 8.42 7.71 1rfiA1 LYS 506 HA 0.01 0.17 0.78 -0.75 4.32 4.53 1rfiA1 LYS 506 HB2 0.09 0.15 0.13 -0.04 1.87 2.19 1rfiA1 LYS 506 HB3 0.03 -0.00 0.01 -0.04 1.79 1.79 1rfiA1 LYS 506 HG2 -0.17 -0.21 -0.02 -0.04 1.46 1.03 1rfiA1 LYS 506 HG3 -0.02 0.05 -0.10 -0.04 1.46 1.35 1rfiA1 LYS 506 HD2 0.11 0.05 -0.10 -0.04 1.69 1.70 1rfiA1 LYS 506 HD3 0.02 0.00 -0.11 -0.04 1.68 1.55 1rfiA1 LYS 506 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1rfiA1 LYS 506 HE3 -0.09 -0.06 -0.03 -0.04 2.99 2.77 1rfiA1 ILE 507 H 0.11 0.67 0.31 -0.55 8.25 8.79 1rfiA1 ILE 507 HA 0.06 0.22 0.84 -0.75 4.18 4.54 1rfiA1 ILE 507 HB -0.05 0.01 -0.04 -0.04 1.89 1.77 1rfiA1 ILE 507 HG12 0.09 0.00 -0.16 -0.04 1.49 1.39 1rfiA1 ILE 507 HG13 0.22 -0.06 -0.08 -0.04 1.21 1.24 1rfiA1 ILE 507 HG23 -0.03 -0.01 -0.30 -0.04 0.93 0.55 1rfiA1 ILE 507 HD13 -0.14 0.02 -0.26 -0.04 0.88 0.46 1rfiA1 ALA 508 H 0.10 0.79 0.34 -0.55 8.40 9.09 1rfiA1 ALA 508 HA 0.03 0.08 0.73 -0.75 4.34 4.42 1rfiA1 ALA 508 HB3 -0.05 0.02 0.15 -0.04 1.41 1.49 1rfiA1 TRP 509 H -0.19 0.11 0.07 -0.55 7.97 7.41 1rfiA1 TRP 509 HA 0.13 0.18 0.39 -0.75 4.62 4.57 1rfiA1 TRP 509 HB2 0.08 -0.03 0.07 -0.04 3.23 3.31 1rfiA1 TRP 509 HB3 0.01 0.16 0.23 -0.04 3.23 3.59 1rfiA1 TRP 509 HD1 -0.06 0.05 -0.27 -0.04 7.22 6.90 1rfiA1 TRP 509 HE1 -0.07 0.20 -0.08 -0.04 10.20 10.21 1rfiA1 TRP 509 HE3 0.03 -0.03 -0.44 -0.04 7.59 7.11 1rfiA1 TRP 509 HZ2 -0.10 0.44 -0.01 -0.04 7.44 7.73 1rfiA1 TRP 509 HZ3 0.04 -0.05 -0.34 -0.04 7.13 6.73 1rfiA1 TRP 509 HH2 -0.09 -0.06 -0.15 -0.04 7.19 6.85 1rfiA1 PHE 510 H 0.56 0.53 0.30 -0.55 8.34 9.17 1rfiA1 PHE 510 HA 0.04 0.21 0.90 -0.75 4.62 5.01 1rfiA1 PHE 510 HB2 -0.68 -0.01 -0.20 -0.04 3.15 2.22 1rfiA1 PHE 510 HB3 -0.65 -0.04 0.03 -0.04 3.06 2.36 1rfiA1 PHE 510 HD2 -0.15 -0.03 -0.21 -0.04 7.28 6.84 1rfiA1 PHE 510 HE2 -0.16 -0.04 -0.15 -0.04 7.38 6.99 1rfiA1 PHE 510 HZ 0.09 -0.04 -0.09 -0.04 7.32 7.24 1rfiA1 LEU 511 H -0.25 0.70 0.38 -0.55 8.37 8.65 1rfiA1 LEU 511 HA 0.26 0.30 1.09 -0.75 4.35 5.25 1rfiA1 LEU 511 HB2 0.33 -0.00 -0.09 -0.04 1.64 1.83 1rfiA1 LEU 511 HB3 0.44 -0.01 0.14 -0.04 1.64 2.17 1rfiA1 LEU 511 HG 0.36 -0.05 -0.44 -0.04 1.64 1.47 1rfiA1 LEU 511 HD13 0.13 0.06 -0.26 -0.04 0.93 0.82 1rfiA1 LEU 511 HD23 0.37 -0.02 -0.18 -0.04 0.89 1.02 1rfiA1 VAL 512 H 0.30 0.49 0.31 -0.55 8.24 8.79 1rfiA1 VAL 512 HA 0.27 0.31 1.09 -0.75 4.13 5.05 1rfiA1 VAL 512 HB 0.57 0.01 0.02 -0.04 2.12 2.68 1rfiA1 VAL 512 HG13 0.58 0.00 0.04 -0.04 0.97 1.55 1rfiA1 VAL 512 HG23 0.53 0.00 -0.04 -0.04 0.95 1.40 1rfiA1 THR 513 H 0.25 0.63 0.32 -0.55 8.28 8.93 1rfiA1 THR 513 HA 0.11 0.20 0.96 -0.75 4.39 4.91 1rfiA1 THR 513 HB 0.14 0.07 -0.39 -0.04 4.32 4.10 1rfiA1 THR 513 HG23 0.37 0.04 -0.29 -0.04 1.22 1.29 1rfiA1 SER 514 H -0.02 0.31 0.24 -0.55 8.46 8.45 1rfiA1 SER 514 HA -0.02 0.24 0.89 -0.75 4.49 4.85 1rfiA1 SER 514 HB2 -0.27 0.09 0.09 -0.04 3.95 3.82 1rfiA1 SER 514 HB3 -0.15 0.11 0.24 -0.04 3.93 4.09 1rfiA1 ALA 515 H -0.04 0.04 -0.22 -0.55 8.40 7.63 1rfiA1 ALA 515 HA -0.13 -0.04 0.31 -0.75 4.34 3.73 1rfiA1 ALA 515 HB3 -0.83 0.01 -0.10 -0.04 1.41 0.45 1rfiA1 ASN 516 H -0.05 0.04 0.14 -0.55 8.53 8.11 1rfiA1 ASN 516 HA 0.25 0.19 0.61 -0.75 4.76 5.05 1rfiA1 ASN 516 HB2 -0.10 -0.09 -0.04 -0.04 2.88 2.61 1rfiA1 ASN 516 HB3 -0.00 0.16 0.15 -0.04 2.79 3.05 1rfiA1 ASN 516 HD21 -0.01 0.13 0.01 -0.04 7.03 7.12 1rfiA1 ASN 516 HD22 -0.27 -0.09 0.01 -0.04 7.74 7.34 1rfiA1 LEU 517 H -0.19 0.39 0.14 -0.55 8.37 8.17 1rfiA1 LEU 517 HA 0.08 0.18 0.53 -0.75 4.35 4.39 1rfiA1 LEU 517 HB2 -1.14 0.08 0.00 -0.04 1.64 0.54 1rfiA1 LEU 517 HB3 -1.03 0.02 0.23 -0.04 1.64 0.82 1rfiA1 LEU 517 HG -0.24 -0.11 -0.17 -0.04 1.64 1.08 1rfiA1 LEU 517 HD13 -0.24 0.02 -0.11 -0.04 0.93 0.56 1rfiA1 LEU 517 HD23 -0.37 0.00 -0.06 -0.04 0.89 0.42 1rfiA1 SER 518 H 0.14 0.57 0.08 -0.55 8.46 8.70 1rfiA1 SER 518 HA -0.34 0.10 0.46 -0.75 4.49 3.97 1rfiA1 SER 518 HB2 -0.20 -0.09 0.06 -0.04 3.95 3.68 1rfiA1 SER 518 HB3 -0.17 0.12 -0.31 -0.04 3.93 3.53 1rfiA1 LYS 519 H -0.59 0.21 0.05 -0.55 8.42 7.54 1rfiA1 LYS 519 HA -0.35 0.22 0.42 -0.75 4.32 3.86 1rfiA1 LYS 519 HB2 -0.44 -0.03 0.05 -0.04 1.87 1.41 1rfiA1 LYS 519 HB3 -0.32 0.05 -0.14 -0.04 1.79 1.34 1rfiA1 LYS 519 HG2 -1.40 0.07 -0.03 -0.04 1.46 0.06 1rfiA1 LYS 519 HG3 -2.52 -0.04 -0.06 -0.04 1.46 -1.20 1rfiA1 LYS 519 HD2 -0.70 0.09 0.02 -0.04 1.69 1.05 1rfiA1 LYS 519 HD3 -0.44 -0.02 -0.00 -0.04 1.68 1.18 1rfiA1 LYS 519 HE2 -0.38 -0.01 -0.01 -0.04 2.99 2.54 1rfiA1 LYS 519 HE3 -0.33 0.02 -0.07 -0.04 2.99 2.56 1rfiA1 ALA 520 H -0.19 0.05 -0.13 -0.55 8.40 7.58 1rfiA1 ALA 520 HA -0.07 0.05 0.37 -0.75 4.34 3.94 1rfiA1 ALA 520 HB3 -0.08 0.03 0.01 -0.04 1.41 1.32 1rfiA1 ALA 521 H -0.10 0.02 -0.49 -0.55 8.40 7.28 1rfiA1 ALA 521 HA -0.15 0.10 0.43 -0.75 4.34 3.97 1rfiA1 ALA 521 HB3 -0.26 0.03 -0.06 -0.04 1.41 1.07 1rfiA1 TRP 522 H 0.21 0.36 0.01 -0.55 7.97 7.99 1rfiA1 TRP 522 HA 0.19 0.14 0.72 -0.75 4.62 4.91 1rfiA1 TRP 522 HB2 0.38 0.07 0.07 -0.04 3.23 3.71 1rfiA1 TRP 522 HB3 0.58 -0.03 0.02 -0.04 3.23 3.75 1rfiA1 TRP 522 HD1 -0.02 -0.16 0.05 -0.04 7.22 7.05 1rfiA1 TRP 522 HE1 0.02 0.11 -0.26 -0.04 10.20 10.03 1rfiA1 TRP 522 HE3 0.24 -0.20 -0.13 -0.04 7.59 7.47 1rfiA1 TRP 522 HZ2 -0.83 0.07 -0.18 -0.04 7.44 6.46 1rfiA1 TRP 522 HZ3 0.02 0.06 -0.33 -0.04 7.13 6.84 1rfiA1 TRP 522 HH2 -0.13 0.03 -0.19 -0.04 7.19 6.86 1rfiA1 GLY 523 H 0.26 0.49 0.02 -0.55 8.43 8.66 1rfiA1 GLY 523 HA2 0.19 0.26 0.36 -0.51 4.01 4.31 1rfiA1 GLY 523 HA3 0.31 0.09 0.69 -0.51 4.01 4.60 1rfiA1 ALA 524 H 0.16 0.54 0.31 -0.55 8.40 8.86 1rfiA1 ALA 524 HA 0.57 0.15 0.80 -0.75 4.34 5.11 1rfiA1 ALA 524 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 1rfiA1 LEU 525 H 0.31 0.14 0.17 -0.55 8.37 8.45 1rfiA1 LEU 525 HA 0.06 0.30 0.76 -0.75 4.35 4.72 1rfiA1 LEU 525 HB2 0.17 -0.04 0.20 -0.04 1.64 1.94 1rfiA1 LEU 525 HB3 0.09 -0.05 0.06 -0.04 1.64 1.71 1rfiA1 LEU 525 HG 0.25 -0.06 -0.02 -0.04 1.64 1.77 1rfiA1 LEU 525 HD13 0.27 0.01 0.01 -0.04 0.93 1.17 1rfiA1 LEU 525 HD23 -0.08 0.04 -0.15 -0.04 0.89 0.65 1rfiA1 GLU 526 H 0.02 0.92 0.40 -0.55 8.60 9.40 1rfiA1 GLU 526 HA 0.03 0.19 0.90 -0.75 4.29 4.65 1rfiA1 GLU 526 HB2 -0.00 0.02 -0.02 -0.04 2.09 2.04 1rfiA1 GLU 526 HB3 -0.00 -0.10 0.12 -0.04 1.99 1.96 1rfiA1 GLU 526 HG2 0.01 0.02 -0.04 -0.04 2.34 2.28 1rfiA1 GLU 526 HG3 0.01 0.08 -0.20 -0.04 2.34 2.19 1rfiA1 LYS 527 H 0.01 0.17 0.13 -0.55 8.42 8.17 1rfiA1 LYS 527 HA 0.00 0.05 0.37 -0.75 4.32 3.99 1rfiA1 LYS 527 HB2 -0.00 -0.01 -0.15 -0.04 1.87 1.66 1rfiA1 LYS 527 HB3 -0.00 0.07 0.12 -0.04 1.79 1.94 1rfiA1 LYS 527 HG2 -0.00 0.04 0.05 -0.04 1.46 1.50 1rfiA1 LYS 527 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.39 1rfiA1 LYS 527 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 1rfiA1 LYS 527 HD3 -0.01 0.02 -0.06 -0.04 1.68 1.59 1rfiA1 LYS 527 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1rfiA1 LYS 527 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 1rfiA1 ASN 528 H 0.02 0.08 -0.08 -0.55 8.53 8.00 1rfiA1 ASN 528 HA 0.02 0.03 0.26 -0.75 4.76 4.32 1rfiA1 ASN 528 HB2 0.01 -0.07 -0.36 -0.04 2.88 2.42 1rfiA1 ASN 528 HB3 0.01 0.08 0.19 -0.04 2.79 3.03 1rfiA1 ASN 528 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 1rfiA1 ASN 528 HD22 0.01 0.04 0.05 -0.04 7.74 7.79 1rfiA1 GLY 529 H 0.03 0.16 -0.43 -0.55 8.43 7.65 1rfiA1 GLY 529 HA2 0.05 -0.04 0.24 -0.51 4.01 3.76 1rfiA1 GLY 529 HA3 0.05 0.09 0.39 -0.51 4.01 4.03 1rfiA1 THR 530 H 0.01 0.39 -0.14 -0.55 8.28 8.00 1rfiA1 THR 530 HA 0.01 0.20 0.92 -0.75 4.39 4.77 1rfiA1 THR 530 HB 0.01 -0.11 0.15 -0.04 4.32 4.33 1rfiA1 THR 530 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 1rfiA1 GLN 531 H -0.01 0.28 0.03 -0.55 8.47 8.23 1rfiA1 GLN 531 HA -0.02 0.34 0.86 -0.75 4.36 4.79 1rfiA1 GLN 531 HB2 -0.01 0.01 -0.24 -0.04 2.15 1.86 1rfiA1 GLN 531 HB3 -0.01 -0.18 -0.12 -0.04 2.02 1.66 1rfiA1 GLN 531 HG2 -0.04 -0.02 -0.27 -0.04 2.40 2.02 1rfiA1 GLN 531 HG3 -0.03 0.08 -0.28 -0.04 2.39 2.11 1rfiA1 GLN 531 HE21 -0.04 0.01 -0.08 -0.04 6.97 6.82 1rfiA1 GLN 531 HE22 -0.04 -0.04 -0.12 -0.04 7.69 7.45 1rfiA1 LEU 532 H -0.00 0.61 0.23 -0.55 8.37 8.66 1rfiA1 LEU 532 HA -0.02 0.20 0.95 -0.75 4.35 4.73 1rfiA1 LEU 532 HB2 -0.36 0.02 -0.03 -0.04 1.64 1.23 1rfiA1 LEU 532 HB3 0.03 0.00 0.16 -0.04 1.64 1.79 1rfiA1 LEU 532 HG 0.09 -0.02 -0.33 -0.04 1.64 1.35 1rfiA1 LEU 532 HD13 -0.07 0.01 -0.26 -0.04 0.93 0.57 1rfiA1 LEU 532 HD23 -0.10 0.01 -0.03 -0.04 0.89 0.74 1rfiA1 MET 533 H 0.06 0.82 0.31 -0.55 8.47 9.11 1rfiA1 MET 533 HA -0.02 0.34 1.15 -0.75 4.52 5.25 1rfiA1 MET 533 HB2 -0.01 -0.09 -0.00 -0.04 2.15 2.01 1rfiA1 MET 533 HB3 0.00 -0.05 0.12 -0.04 2.03 2.06 1rfiA1 MET 533 HG2 -0.07 0.17 -0.02 -0.04 2.63 2.67 1rfiA1 MET 533 HG3 -0.04 -0.08 -0.07 -0.04 2.56 2.33 1rfiA1 MET 533 HE3 -0.04 -0.02 -0.11 -0.04 2.10 1.88 1rfiA1 ILE 534 H 0.03 0.72 0.38 -0.55 8.25 8.83 1rfiA1 ILE 534 HA 0.04 0.13 0.89 -0.75 4.18 4.49 1rfiA1 ILE 534 HB 0.15 0.18 0.13 -0.04 1.89 2.31 1rfiA1 ILE 534 HG12 0.15 0.02 -0.37 -0.04 1.49 1.25 1rfiA1 ILE 534 HG13 0.18 -0.16 -0.54 -0.04 1.21 0.65 1rfiA1 ILE 534 HG23 -0.05 -0.05 -0.18 -0.04 0.93 0.60 1rfiA1 ILE 534 HD13 0.16 0.01 -0.19 -0.04 0.88 0.82 1rfiA1 ARG 535 H -0.04 0.37 0.24 -0.55 8.46 8.48 1rfiA1 ARG 535 HA -0.07 0.09 0.80 -0.75 4.34 4.41 1rfiA1 ARG 535 HB2 -0.04 -0.02 0.00 -0.04 1.90 1.80 1rfiA1 ARG 535 HB3 -0.00 0.05 -0.14 -0.04 1.80 1.66 1rfiA1 ARG 535 HG2 -0.03 -0.01 -0.17 -0.04 1.67 1.42 1rfiA1 ARG 535 HG3 -0.04 -0.04 -0.06 -0.04 1.67 1.48 1rfiA1 ARG 535 HD2 -0.01 -0.07 -0.07 -0.04 3.22 3.04 1rfiA1 ARG 535 HD3 0.05 0.36 -0.08 -0.04 3.22 3.50 1rfiA1 SER 536 H -0.11 0.27 -0.05 -0.55 8.46 8.02 1rfiA1 SER 536 HA -0.09 0.23 1.00 -0.75 4.49 4.87 1rfiA1 SER 536 HB2 -0.10 0.01 -0.19 -0.04 3.95 3.63 1rfiA1 SER 536 HB3 -0.04 0.18 0.02 -0.04 3.93 4.05 1rfiA1 TYR 537 H 0.15 0.40 0.33 -0.55 8.29 8.61 1rfiA1 TYR 537 HA -0.06 0.41 0.80 -0.75 4.56 4.95 1rfiA1 TYR 537 HB2 -0.15 -0.25 0.25 -0.04 3.06 2.87 1rfiA1 TYR 537 HB3 0.03 0.07 0.07 -0.04 2.98 3.11 1rfiA1 TYR 537 HD2 -0.23 0.03 0.06 -0.04 7.15 6.97 1rfiA1 TYR 537 HE2 -0.58 0.07 -0.12 -0.04 6.85 6.18 1rfiA1 GLU 538 H 0.05 0.55 0.31 -0.55 8.60 8.97 1rfiA1 GLU 538 HA -0.04 0.08 0.51 -0.75 4.29 4.09 1rfiA1 GLU 538 HB2 -0.20 0.06 -0.08 -0.04 2.09 1.83 1rfiA1 GLU 538 HB3 -0.18 -0.08 -0.04 -0.04 1.99 1.65 1rfiA1 GLU 538 HG2 -0.09 -0.10 -0.95 -0.04 2.34 1.17 1rfiA1 GLU 538 HG3 -0.24 0.07 -0.15 -0.04 2.34 1.99 1rfiA1 LEU 539 H -0.11 0.13 0.19 -0.55 8.37 8.03 1rfiA1 LEU 539 HA -0.19 0.28 0.91 -0.75 4.35 4.60 1rfiA1 LEU 539 HB2 -0.34 -0.04 -0.36 -0.04 1.64 0.87 1rfiA1 LEU 539 HB3 -0.16 -0.01 -0.01 -0.04 1.64 1.42 1rfiA1 LEU 539 HG -0.20 0.08 -0.10 -0.04 1.64 1.37 1rfiA1 LEU 539 HD13 -0.68 0.02 -0.04 -0.04 0.93 0.19 1rfiA1 LEU 539 HD23 -0.36 -0.00 -0.12 -0.04 0.89 0.37 1rfiA1 GLY 540 H -0.09 0.48 0.34 -0.55 8.43 8.62 1rfiA1 GLY 540 HA2 0.04 0.18 0.98 -0.51 4.01 4.70 1rfiA1 GLY 540 HA3 0.03 0.01 0.38 -0.51 4.01 3.92 1rfiA1 VAL 541 H 0.03 0.56 0.37 -0.55 8.24 8.65 1rfiA1 VAL 541 HA -0.17 0.30 1.08 -0.75 4.13 4.58 1rfiA1 VAL 541 HB -0.82 0.02 -0.01 -0.04 2.12 1.27 1rfiA1 VAL 541 HG13 -0.50 -0.02 -0.16 -0.04 0.97 0.26 1rfiA1 VAL 541 HG23 -0.36 0.00 0.05 -0.04 0.95 0.61 1rfiA1 LEU 542 H -0.12 0.69 0.32 -0.55 8.37 8.71 1rfiA1 LEU 542 HA 0.08 0.22 1.05 -0.75 4.35 4.94 1rfiA1 LEU 542 HB2 -0.02 -0.03 -0.08 -0.04 1.64 1.47 1rfiA1 LEU 542 HB3 0.03 -0.07 0.11 -0.04 1.64 1.67 1rfiA1 LEU 542 HG 0.08 -0.00 -0.40 -0.04 1.64 1.27 1rfiA1 LEU 542 HD13 -0.00 0.04 -0.19 -0.04 0.93 0.73 1rfiA1 LEU 542 HD23 -0.29 -0.00 -0.16 -0.04 0.89 0.40 1rfiA1 PHE 543 H 0.44 0.96 0.40 -0.55 8.34 9.58 1rfiA1 PHE 543 HA 0.28 0.16 1.00 -0.75 4.62 5.30 1rfiA1 PHE 543 HB2 0.14 -0.08 0.16 -0.04 3.15 3.33 1rfiA1 PHE 543 HB3 0.37 0.03 -0.04 -0.04 3.06 3.38 1rfiA1 PHE 543 HD2 0.36 0.10 -0.07 -0.04 7.28 7.63 1rfiA1 PHE 543 HE2 0.40 0.13 -0.04 -0.04 7.38 7.83 1rfiA1 PHE 543 HZ 0.51 0.02 -0.09 -0.04 7.32 7.72 1rfiA1 LEU 544 H 0.41 0.27 0.15 -0.55 8.37 8.65 1rfiA1 LEU 544 HA 0.25 0.30 0.93 -0.75 4.35 5.07 1rfiA1 LEU 544 HB2 0.28 -0.03 0.13 -0.04 1.64 1.97 1rfiA1 LEU 544 HB3 0.11 0.01 0.03 -0.04 1.64 1.75 1rfiA1 LEU 544 HG 0.03 -0.09 -0.26 -0.04 1.64 1.28 1rfiA1 LEU 544 HD13 -0.34 0.03 -0.15 -0.04 0.93 0.42 1rfiA1 LEU 544 HD23 0.02 0.05 0.00 -0.04 0.89 0.92 1rfiA1 PRO 545 HA -0.16 0.04 0.29 -0.51 4.44 4.10 1rfiA1 PRO 545 HB2 -0.19 0.17 -0.40 -0.04 2.28 1.81 1rfiA1 PRO 545 HB3 -0.44 -0.09 -0.40 -0.04 2.02 1.05 1rfiA1 PRO 545 HG2 -0.34 0.20 -0.10 -0.04 2.03 1.74 1rfiA1 PRO 545 HG3 -1.59 -0.05 -0.22 -0.04 2.03 0.13 1rfiA1 PRO 545 HD2 -0.05 0.22 0.28 -0.04 3.68 4.08 1rfiA1 PRO 545 HD3 -0.07 0.17 0.18 -0.04 3.65 3.89 1rfiA1 SER 546 H 0.03 0.22 -0.19 -0.55 8.46 7.97 1rfiA1 SER 546 HA 0.04 0.13 0.49 -0.75 4.49 4.40 1rfiA1 SER 546 HB2 0.07 -0.06 0.07 -0.04 3.95 4.00 1rfiA1 SER 546 HB3 0.04 0.05 0.13 -0.04 3.93 4.11 1rfiA1 ALA 547 H 0.17 0.35 -0.25 -0.55 8.40 8.13 1rfiA1 ALA 547 HA 0.07 0.04 0.52 -0.75 4.34 4.21 1rfiA1 ALA 547 HB3 0.14 0.01 0.15 -0.04 1.41 1.67 1rfiA1 LEU 548 H 0.18 0.31 -0.31 -0.55 8.37 8.00 1rfiA1 LEU 548 HA 0.09 0.18 0.90 -0.75 4.35 4.77 1rfiA1 LEU 548 HB2 0.26 0.01 0.05 -0.04 1.64 1.91 1rfiA1 LEU 548 HB3 0.12 -0.04 0.16 -0.04 1.64 1.84 1rfiA1 LEU 548 HG 0.54 -0.01 -0.08 -0.04 1.64 2.05 1rfiA1 LEU 548 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.74 1rfiA1 LEU 548 HD23 0.17 -0.03 -0.27 -0.04 0.89 0.72 1rfiA1 GLY 549 H 0.08 0.31 -0.29 -0.55 8.43 7.98 1rfiA1 GLY 549 HA2 0.04 0.03 0.36 -0.51 4.01 3.93 1rfiA1 GLY 549 HA3 0.04 0.02 0.57 -0.51 4.01 4.13 1rfiA1 LEU 550 H 0.07 0.64 -0.02 -0.55 8.37 8.51 1rfiA1 LEU 550 HA 0.04 0.13 0.80 -0.75 4.35 4.56 1rfiA1 LEU 550 HB2 0.04 -0.00 -0.00 -0.04 1.64 1.63 1rfiA1 LEU 550 HB3 0.05 -0.08 0.19 -0.04 1.64 1.75 1rfiA1 LEU 550 HG 0.12 0.08 -0.31 -0.04 1.64 1.49 1rfiA1 LEU 550 HD13 0.32 0.02 0.03 -0.04 0.93 1.26 1rfiA1 LEU 550 HD23 0.08 0.00 0.01 -0.04 0.89 0.95 1rfiA1 ASP 551 H 0.00 0.10 0.17 -0.55 8.40 8.12 1rfiA1 ASP 551 HA -0.05 0.22 0.91 -0.75 4.63 4.96 1rfiA1 ASP 551 HB2 -0.00 -0.03 0.05 -0.04 2.71 2.68 1rfiA1 ASP 551 HB3 -0.04 0.03 0.10 -0.04 2.70 2.75 1rfiA1 SER 552 H -0.05 0.18 0.18 -0.55 8.46 8.22 1rfiA1 SER 552 HA -0.14 0.26 0.67 -0.75 4.49 4.53 1rfiA1 SER 552 HB2 0.14 0.03 0.01 -0.04 3.95 4.09 1rfiA1 SER 552 HB3 0.08 0.06 -0.30 -0.04 3.93 3.72 1rfiA1 PHE 553 H 0.03 0.64 0.31 -0.55 8.34 8.76 1rfiA1 PHE 553 HA 0.13 0.28 1.02 -0.75 4.62 5.30 1rfiA1 PHE 553 HB2 0.02 -0.07 0.04 -0.04 3.15 3.10 1rfiA1 PHE 553 HB3 0.10 0.02 0.03 -0.04 3.06 3.16 1rfiA1 PHE 553 HD2 0.10 0.05 -0.12 -0.04 7.28 7.27 1rfiA1 PHE 553 HE2 0.26 0.08 -0.27 -0.04 7.38 7.40 1rfiA1 PHE 553 HZ 0.39 0.03 -0.61 -0.04 7.32 7.09 1rfiA1 LYS 554 H 0.21 0.42 0.26 -0.55 8.42 8.76 1rfiA1 LYS 554 HA 0.07 0.12 0.89 -0.75 4.32 4.64 1rfiA1 LYS 554 HB2 0.07 -0.04 0.10 -0.04 1.87 1.95 1rfiA1 LYS 554 HB3 0.08 0.02 0.08 -0.04 1.79 1.93 1rfiA1 LYS 554 HG2 0.02 0.09 -0.22 -0.04 1.46 1.31 1rfiA1 LYS 554 HG3 0.02 0.07 0.13 -0.04 1.46 1.64 1rfiA1 LYS 554 HD2 0.02 -0.05 0.00 -0.04 1.69 1.63 1rfiA1 LYS 554 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 1rfiA1 LYS 554 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1rfiA1 LYS 554 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1rfiA1 VAL 555 H 0.02 0.72 0.29 -0.55 8.24 8.72 1rfiA1 VAL 555 HA -0.00 0.11 0.63 -0.75 4.13 4.12 1rfiA1 VAL 555 HB -0.01 0.02 0.05 -0.04 2.12 2.14 1rfiA1 VAL 555 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.70 1rfiA1 VAL 555 HG23 -0.00 0.01 -0.39 -0.04 0.95 0.52 1rfiA1 LYS 556 H -0.09 0.60 0.09 -0.55 8.42 8.47 1rfiA1 LYS 556 HA -0.06 -0.01 0.53 -0.75 4.32 4.03 1rfiA1 LYS 556 HB2 -0.17 0.07 -0.31 -0.04 1.87 1.42 1rfiA1 LYS 556 HB3 -0.19 -0.03 -0.07 -0.04 1.79 1.46 1rfiA1 LYS 556 HG2 -0.11 -0.06 -0.19 -0.04 1.46 1.06 1rfiA1 LYS 556 HG3 -0.11 -0.05 -0.02 -0.04 1.46 1.25 1rfiA1 LYS 556 HD2 -0.30 0.04 0.05 -0.04 1.69 1.44 1rfiA1 LYS 556 HD3 -0.34 0.01 -0.09 -0.04 1.68 1.22 1rfiA1 LYS 556 HE2 -0.12 -0.03 0.03 -0.04 2.99 2.83 1rfiA1 LYS 556 HE3 -0.15 -0.05 -0.00 -0.04 2.99 2.75 1rfiA1 GLN 557 H -0.04 0.13 0.14 -0.55 8.47 8.16 1rfiA1 GLN 557 HA -0.03 0.12 0.22 -0.75 4.36 3.91 1rfiA1 LYS 558 H -0.03 0.10 -0.25 -0.55 8.42 7.68 1rfiA1 LYS 558 HA 0.03 0.13 0.86 -0.75 4.32 4.58 1rfiA1 PHE 559 H 0.17 0.23 -0.09 -0.55 8.34 8.10 1rfiA1 PHE 559 HA -0.07 0.07 -0.06 -0.75 4.62 3.81 1rfiA1 PHE 559 HB2 -0.05 -0.00 -0.25 -0.04 3.15 2.81 1rfiA1 PHE 559 HB3 0.00 0.07 -0.03 -0.04 3.06 3.07 1rfiA1 PHE 559 HD2 -0.04 0.07 -0.30 -0.04 7.28 6.96 1rfiA1 PHE 559 HE2 -0.01 0.14 -0.11 -0.04 7.38 7.35 1rfiA1 PHE 559 HZ -0.20 -0.01 -0.10 -0.04 7.32 6.97 1rfiA1 ALA 568 HA 0.17 -0.01 0.23 -0.75 4.34 3.98 1rfiA1 ALA 568 HB3 0.07 -0.02 0.04 -0.04 1.41 1.45 1rfiA1 THR 569 H 0.12 0.26 0.18 -0.55 8.28 8.29 1rfiA1 THR 569 HA 0.11 0.26 1.07 -0.75 4.39 5.07 1rfiA1 THR 569 HB -0.01 0.03 -0.27 -0.04 4.32 4.03 1rfiA1 THR 569 HG23 0.04 -0.02 -0.16 -0.04 1.22 1.03 1rfiA1 PHE 570 H 0.01 0.50 0.21 -0.55 8.34 8.50 1rfiA1 PHE 570 HA -0.95 0.17 0.41 -0.75 4.62 3.50 1rfiA1 PHE 570 HB2 -0.94 0.00 -0.06 -0.04 3.15 2.12 1rfiA1 PHE 570 HB3 -0.46 -0.06 -0.04 -0.04 3.06 2.46 1rfiA1 PHE 570 HD2 -1.83 -0.06 -0.39 -0.04 7.28 4.95 1rfiA1 PHE 570 HE2 -2.37 0.01 -0.20 -0.04 7.38 4.78 1rfiA1 PHE 570 HZ -1.77 -0.01 -0.15 -0.04 7.32 5.35 1rfiA1 PRO 571 HA -0.39 0.11 0.44 -0.51 4.44 4.09 1rfiA1 PRO 571 HB2 -0.90 0.01 0.06 -0.04 2.28 1.41 1rfiA1 PRO 571 HB3 -0.86 0.07 0.06 -0.04 2.02 1.25 1rfiA1 PRO 571 HG2 -0.81 -0.01 0.04 -0.04 2.03 1.21 1rfiA1 PRO 571 HG3 -0.62 0.07 0.07 -0.04 2.03 1.51 1rfiA1 PRO 571 HD2 -2.58 0.03 0.08 -0.04 3.68 1.17 1rfiA1 PRO 571 HD3 -0.78 0.26 0.06 -0.04 3.65 3.15 1rfiA1 VAL 572 H -0.11 0.33 0.09 -0.55 8.24 8.00 1rfiA1 VAL 572 HA -0.12 0.07 0.49 -0.75 4.13 3.81 1rfiA1 VAL 572 HB -0.10 0.05 0.07 -0.04 2.12 2.10 1rfiA1 VAL 572 HG13 -0.41 -0.02 -0.17 -0.04 0.97 0.33 1rfiA1 VAL 572 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.81 1rfiA1 PRO 573 HA -0.05 0.09 0.15 -0.51 4.44 4.12 1rfiA1 PRO 573 HB2 0.07 -0.04 -0.05 -0.04 2.28 2.22 1rfiA1 PRO 573 HB3 0.02 0.08 -0.02 -0.04 2.02 2.06 1rfiA1 PRO 573 HG2 0.41 -0.02 -0.10 -0.04 2.03 2.28 1rfiA1 PRO 573 HG3 0.56 0.03 -0.05 -0.04 2.03 2.53 1rfiA1 PRO 573 HD2 -0.19 0.05 0.08 -0.04 3.68 3.58 1rfiA1 PRO 573 HD3 0.21 0.26 0.22 -0.04 3.65 4.29 1rfiA1 TYR 574 H -0.62 0.20 -0.32 -0.55 8.29 7.01 1rfiA1 TYR 574 HA -0.37 -0.01 0.94 -0.75 4.56 4.36 1rfiA1 TYR 574 HB2 -0.67 0.13 0.11 -0.04 3.06 2.58 1rfiA1 TYR 574 HB3 -0.91 -0.03 -0.12 -0.04 2.98 1.88 1rfiA1 TYR 574 HD2 0.05 0.10 -0.29 -0.04 7.15 6.97 1rfiA1 TYR 574 HE2 0.11 0.01 -0.17 -0.04 6.85 6.77 1rfiA1 ASP 575 H -0.23 0.53 0.27 -0.55 8.40 8.43 1rfiA1 ASP 575 HA -0.12 0.07 0.17 -0.75 4.63 4.01 1rfiA1 ASP 575 HB2 -0.18 0.02 -0.03 -0.04 2.71 2.48 1rfiA1 ASP 575 HB3 -0.13 0.14 -0.05 -0.04 2.70 2.62 1rfiA1 LEU 576 H -0.13 0.18 0.15 -0.55 8.37 8.02 1rfiA1 LEU 576 HA -0.32 0.05 0.59 -0.75 4.35 3.91 1rfiA1 LEU 576 HB2 -0.12 0.01 0.05 -0.04 1.64 1.53 1rfiA1 LEU 576 HB3 -0.32 0.02 0.04 -0.04 1.64 1.34 1rfiA1 LEU 576 HG -0.11 0.06 -0.36 -0.04 1.64 1.19 1rfiA1 LEU 576 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.85 1rfiA1 LEU 576 HD23 -0.07 0.02 -0.07 -0.04 0.89 0.73 1rfiA1 PRO 577 HA -1.18 0.10 0.33 -0.51 4.44 3.18 1rfiA1 PRO 577 HB2 -0.72 0.13 -0.01 -0.04 2.28 1.63 1rfiA1 PRO 577 HB3 -1.92 0.04 0.05 -0.04 2.02 0.15 1rfiA1 PRO 577 HG2 -0.21 0.00 -0.05 -0.04 2.03 1.73 1rfiA1 PRO 577 HG3 -0.20 0.01 0.03 -0.04 2.03 1.84 1rfiA1 PRO 577 HD2 -0.18 0.04 0.37 -0.04 3.68 3.87 1rfiA1 PRO 577 HD3 -0.23 0.10 0.08 -0.04 3.65 3.56 1rfiA1 PRO 578 HA -0.12 0.08 0.40 -0.51 4.44 4.29 1rfiA1 PRO 578 HB2 -0.20 0.00 -0.15 -0.04 2.28 1.89 1rfiA1 PRO 578 HB3 -0.10 0.05 -0.03 -0.04 2.02 1.91 1rfiA1 PRO 578 HG2 -0.44 0.04 -0.02 -0.04 2.03 1.57 1rfiA1 PRO 578 HG3 -0.22 0.08 -0.00 -0.04 2.03 1.85 1rfiA1 PRO 578 HD2 -1.07 0.11 0.12 -0.04 3.68 2.80 1rfiA1 PRO 578 HD3 -0.88 0.10 0.17 -0.04 3.65 3.00 1rfiA1 GLU 579 H 0.04 0.14 0.10 -0.55 8.60 8.34 1rfiA1 GLU 579 HA 0.13 0.15 0.78 -0.75 4.29 4.60 1rfiA1 GLU 579 HB2 0.01 0.04 0.01 -0.04 2.09 2.11 1rfiA1 GLU 579 HB3 0.05 -0.09 0.08 -0.04 1.99 1.98 1rfiA1 GLU 579 HG2 0.07 0.24 -0.22 -0.04 2.34 2.39 1rfiA1 GLU 579 HG3 0.04 -0.00 0.02 -0.04 2.34 2.36 1rfiA1 LEU 580 H 0.16 0.14 0.13 -0.55 8.37 8.25 1rfiA1 LEU 580 HA -0.40 0.19 0.54 -0.75 4.35 3.92 1rfiA1 LEU 580 HB2 -0.01 0.01 0.12 -0.04 1.64 1.73 1rfiA1 LEU 580 HB3 0.02 -0.10 0.05 -0.04 1.64 1.57 1rfiA1 LEU 580 HG -0.04 0.18 0.03 -0.04 1.64 1.77 1rfiA1 LEU 580 HD13 -0.34 0.07 0.05 -0.04 0.93 0.66 1rfiA1 LEU 580 HD23 -0.01 -0.04 0.01 -0.04 0.89 0.81 1rfiA1 TYR 581 H 0.08 0.50 0.26 -0.55 8.29 8.59 1rfiA1 TYR 581 HA 0.03 -0.15 0.54 -0.75 4.56 4.23 1rfiA1 TYR 581 HB2 0.03 0.11 0.16 -0.04 3.06 3.33 1rfiA1 TYR 581 HB3 0.05 0.12 -0.03 -0.04 2.98 3.07 1rfiA1 TYR 581 HD2 0.10 0.02 -0.15 -0.04 7.15 7.08 1rfiA1 TYR 581 HE2 0.19 0.03 -0.32 -0.04 6.85 6.71 1rfiA1 GLY 582 H 0.05 -0.01 0.16 -0.55 8.43 8.08 1rfiA1 GLY 582 HA2 0.05 0.15 0.55 -0.51 4.01 4.25 1rfiA1 GLY 582 HA3 0.03 -0.08 0.36 -0.51 4.01 3.81 1rfiA1 SER 583 H 0.03 0.10 0.15 -0.55 8.46 8.19 1rfiA1 SER 583 HA 0.05 0.23 0.49 -0.75 4.49 4.50 1rfiA1 SER 583 HB2 0.03 0.03 0.09 -0.04 3.95 4.07 1rfiA1 SER 583 HB3 0.03 0.02 0.12 -0.04 3.93 4.06 1rfiA1 LYS 584 H 0.02 -0.01 -0.11 -0.55 8.42 7.76 1rfiA1 LYS 584 HA 0.03 0.26 0.78 -0.75 4.32 4.63 1rfiA1 LYS 584 HB2 0.01 -0.01 0.08 -0.04 1.87 1.92 1rfiA1 LYS 584 HB3 0.02 0.03 0.08 -0.04 1.79 1.88 1rfiA1 LYS 584 HG2 0.02 -0.09 0.04 -0.04 1.46 1.39 1rfiA1 LYS 584 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1rfiA1 LYS 584 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1rfiA1 LYS 584 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1rfiA1 LYS 584 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.93 1rfiA1 LYS 584 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1rfiA1 ASP 585 H 0.01 0.29 -0.56 -0.55 8.40 7.58 1rfiA1 ASP 585 HA -0.08 0.02 0.67 -0.75 4.63 4.49 1rfiA1 ASP 585 HB2 -0.13 0.20 0.01 -0.04 2.71 2.75 1rfiA1 ASP 585 HB3 -0.61 0.02 -0.03 -0.04 2.70 2.05 1rfiA1 ARG 586 H -0.08 0.02 0.25 -0.55 8.46 8.10 1rfiA1 ARG 586 HA 0.10 0.29 0.77 -0.75 4.34 4.74 1rfiA1 ARG 586 HB2 0.08 -0.09 -0.03 -0.04 1.90 1.82 1rfiA1 ARG 586 HB3 0.07 0.08 0.08 -0.04 1.80 1.99 1rfiA1 ARG 586 HG2 0.06 0.08 -0.12 -0.04 1.67 1.65 1rfiA1 ARG 586 HG3 0.04 -0.05 -0.44 -0.04 1.67 1.18 1rfiA1 ARG 586 HD2 0.10 0.02 -0.02 -0.04 3.22 3.28 1rfiA1 ARG 586 HD3 0.07 0.01 -0.04 -0.04 3.22 3.21 1rfiA1 PRO 587 HA 0.60 0.15 0.54 -0.51 4.44 5.22 1rfiA1 PRO 587 HB2 0.53 0.12 -0.10 -0.04 2.28 2.78 1rfiA1 PRO 587 HB3 0.64 0.06 0.02 -0.04 2.02 2.71 1rfiA1 PRO 587 HG2 -0.16 -0.02 -0.01 -0.04 2.03 1.80 1rfiA1 PRO 587 HG3 -0.92 0.04 0.02 -0.04 2.03 1.12 1rfiA1 PRO 587 HD2 0.04 0.07 0.20 -0.04 3.68 3.96 1rfiA1 PRO 587 HD3 0.21 0.21 0.12 -0.04 3.65 4.15 1rfiA1 TRP 588 H 0.50 0.63 0.22 -0.55 7.97 8.78 1rfiA1 TRP 588 HA 0.05 -0.06 0.45 -0.75 4.62 4.30 1rfiA1 TRP 588 HB2 -0.10 -0.01 -0.12 -0.04 3.23 2.95 1rfiA1 TRP 588 HB3 0.01 0.07 0.11 -0.04 3.23 3.38 1rfiA1 TRP 588 HD1 0.18 0.07 0.02 -0.04 7.22 7.45 1rfiA1 TRP 588 HE1 0.23 0.31 0.09 -0.04 10.20 10.79 1rfiA1 TRP 588 HE3 -0.34 -0.09 0.03 -0.04 7.59 7.14 1rfiA1 TRP 588 HZ2 -0.74 0.02 -0.07 -0.04 7.44 6.61 1rfiA1 TRP 588 HZ3 -0.71 -0.05 0.01 -0.04 7.13 6.33 1rfiA1 TRP 588 HH2 -1.39 -0.06 -0.00 -0.04 7.19 5.70 1rfiA1 ILE 589 H -0.49 0.17 0.17 -0.55 8.25 7.55 1rfiA1 ILE 589 HA -0.08 0.28 0.86 -0.75 4.18 4.49 1rfiA1 ILE 589 HB -0.12 -0.00 0.11 -0.04 1.89 1.84 1rfiA1 ILE 589 HG12 -0.48 -0.05 -0.24 -0.04 1.49 0.68 1rfiA1 ILE 589 HG13 -0.09 0.16 -0.56 -0.04 1.21 0.68 1rfiA1 ILE 589 HG23 -0.09 -0.06 -0.16 -0.04 0.93 0.58 1rfiA1 ILE 589 HD13 -0.17 -0.03 -0.09 -0.04 0.88 0.56 1rfiA1 TRP 590 H 0.37 0.56 0.22 -0.55 7.97 8.57 1rfiA1 TRP 590 HA -0.30 0.10 0.15 -0.75 4.62 3.82 1rfiA1 TRP 590 HB2 0.60 0.03 0.01 -0.04 3.23 3.83 1rfiA1 TRP 590 HB3 0.52 0.31 0.13 -0.04 3.23 4.15 1rfiA1 TRP 590 HD1 0.10 -0.04 -0.22 -0.04 7.22 7.01 1rfiA1 TRP 590 HE1 0.13 -0.11 -0.16 -0.04 10.20 10.02 1rfiA1 TRP 590 HE3 0.39 0.09 -0.03 -0.04 7.59 8.00 1rfiA1 TRP 590 HZ2 0.14 -0.06 -0.03 -0.04 7.44 7.45 1rfiA1 TRP 590 HZ3 0.22 0.09 0.03 -0.04 7.13 7.43 1rfiA1 TRP 590 HH2 0.15 -0.04 -0.01 -0.04 7.19 7.25 1rfiA1 ASN 591 H 0.15 -0.01 -0.18 -0.55 8.53 7.94 1rfiA1 ASN 591 HA -0.15 0.32 1.02 -0.75 4.76 5.19 1rfiA1 ASN 591 HB2 -0.18 0.03 0.17 -0.04 2.88 2.85 1rfiA1 ASN 591 HB3 -0.51 0.04 -0.05 -0.04 2.79 2.23 1rfiA1 ASN 591 HD21 0.11 -0.23 0.06 -0.04 7.03 6.93 1rfiA1 ASN 591 HD22 0.00 0.11 0.02 -0.04 7.74 7.83 1rfiA1 ILE 592 H -0.09 0.30 -0.10 -0.55 8.25 7.82 1rfiA1 ILE 592 HA -0.17 0.18 0.78 -0.75 4.18 4.21 1rfiA1 ILE 592 HB -0.25 0.07 0.14 -0.04 1.89 1.81 1rfiA1 ILE 592 HG12 -0.25 0.00 0.05 -0.04 1.49 1.24 1rfiA1 ILE 592 HG13 -0.78 0.10 -0.18 -0.04 1.21 0.31 1rfiA1 ILE 592 HG23 -0.12 -0.05 -0.08 -0.04 0.93 0.64 1rfiA1 ILE 592 HD13 -0.17 -0.02 0.00 -0.04 0.88 0.66 1rfiA1 PRO 593 HA -0.07 0.25 0.70 -0.51 4.44 4.80 1rfiA1 PRO 593 HB2 -0.11 -0.04 -0.03 -0.04 2.28 2.06 1rfiA1 PRO 593 HB3 -0.14 0.00 0.18 -0.04 2.02 2.02 1rfiA1 PRO 593 HG2 -0.14 -0.02 0.09 -0.04 2.03 1.92 1rfiA1 PRO 593 HG3 -0.13 0.05 0.08 -0.04 2.03 1.99 1rfiA1 PRO 593 HD2 -0.21 0.05 0.23 -0.04 3.68 3.71 1rfiA1 PRO 593 HD3 -0.17 0.16 0.21 -0.04 3.65 3.81 1rfiA1 TYR 594 H 0.11 0.66 0.35 -0.55 8.29 8.86 1rfiA1 TYR 594 HA 0.00 0.07 0.89 -0.75 4.56 4.77 1rfiA1 TYR 594 HB2 -0.50 -0.03 0.24 -0.04 3.06 2.73 1rfiA1 TYR 594 HB3 0.00 -0.02 0.12 -0.04 2.98 3.04 1rfiA1 TYR 594 HD2 0.05 -0.04 0.03 -0.04 7.15 7.15 1rfiA1 TYR 594 HE2 -0.54 0.07 0.02 -0.04 6.85 6.35 1rfiA1 VAL 595 H 0.08 0.08 0.15 -0.55 8.24 8.00 1rfiA1 VAL 595 HA 0.10 0.20 0.89 -0.75 4.13 4.57 1rfiA1 VAL 595 HB 0.04 0.03 0.07 -0.04 2.12 2.21 1rfiA1 VAL 595 HG13 0.00 -0.01 -0.25 -0.04 0.97 0.68 1rfiA1 VAL 595 HG23 0.00 0.01 -0.12 -0.04 0.95 0.81 1rfiA1 LYS 596 H 0.12 -0.02 0.14 -0.55 8.42 8.10 1rfiA1 LYS 596 HA 0.07 0.15 0.57 -0.75 4.32 4.36 1rfiA1 ALA 597 H 0.19 0.07 -0.11 -0.55 8.40 8.01 1rfiA1 ALA 597 HA 0.10 0.23 0.80 -0.75 4.34 4.72 1rfiA1 ALA 597 HB3 0.10 0.01 -0.06 -0.04 1.41 1.42 1rfiA1 PRO 598 HA 0.23 0.22 0.39 -0.51 4.44 4.77 1rfiA1 PRO 598 HB2 0.06 0.01 -0.06 -0.04 2.28 2.25 1rfiA1 PRO 598 HB3 0.10 0.05 -0.11 -0.04 2.02 2.02 1rfiA1 PRO 598 HG2 0.03 0.05 0.00 -0.04 2.03 2.08 1rfiA1 PRO 598 HG3 0.05 0.03 0.02 -0.04 2.03 2.09 1rfiA1 PRO 598 HD2 0.06 0.07 0.19 -0.04 3.68 3.97 1rfiA1 PRO 598 HD3 0.08 0.16 0.08 -0.04 3.65 3.93 1rfiA1 ASP 599 H 0.08 0.29 0.27 -0.55 8.40 8.49 1rfiA1 ASP 599 HA -0.29 0.27 0.73 -0.75 4.63 4.58 1rfiA1 ASP 599 HB2 -0.50 0.20 0.43 -0.04 2.71 2.80 1rfiA1 ASP 599 HB3 -1.15 0.04 0.20 -0.04 2.70 1.74 1rfiA1 THR 600 H -0.24 0.40 0.32 -0.55 8.28 8.21 1rfiA1 THR 600 HA -0.18 0.07 0.40 -0.75 4.39 3.92 1rfiA1 THR 600 HB -0.42 -0.09 -0.00 -0.04 4.32 3.77 1rfiA1 THR 600 HG23 -0.40 -0.00 -0.02 -0.04 1.22 0.75 1rfiA1 HIS 601 H -0.02 -0.06 -0.34 -0.55 8.41 7.45 1rfiA1 HIS 601 HA 0.01 0.27 0.83 -0.75 4.63 4.98 1rfiA1 HIS 601 HB2 0.04 -0.08 0.03 -0.04 3.26 3.21 1rfiA1 HIS 601 HB3 0.03 0.01 0.14 -0.04 3.20 3.33 1rfiA1 HIS 601 HD2 -0.01 0.04 -0.20 -0.04 6.97 6.76 1rfiA1 HIS 601 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.70 1rfiA1 GLY 602 H 0.02 0.56 -0.30 -0.55 8.43 8.16 1rfiA1 GLY 602 HA2 0.05 0.07 0.25 -0.51 4.01 3.88 1rfiA1 GLY 602 HA3 0.07 0.09 0.45 -0.51 4.01 4.10 1rfiA1 ASN 603 H 0.14 -0.08 -0.11 -0.55 8.53 7.94 1rfiA1 ASN 603 HA 0.15 0.20 0.80 -0.75 4.76 5.16 1rfiA1 ASN 603 HB2 0.24 -0.13 0.04 -0.04 2.88 2.99 1rfiA1 ASN 603 HB3 0.24 0.16 0.10 -0.04 2.79 3.25 1rfiA1 ASN 603 HD21 0.09 0.03 -0.03 -0.04 7.03 7.09 1rfiA1 ASN 603 HD22 0.16 -0.04 -0.02 -0.04 7.74 7.79 1rfiA1 MET 604 H 0.19 0.12 0.17 -0.55 8.47 8.40 1rfiA1 MET 604 HA 0.38 0.25 0.91 -0.75 4.52 5.31 1rfiA1 MET 604 HB2 0.11 -0.05 0.01 -0.04 2.15 2.17 1rfiA1 MET 604 HB3 0.12 0.11 0.22 -0.04 2.03 2.43 1rfiA1 MET 604 HG2 0.12 -0.02 -0.08 -0.04 2.63 2.60 1rfiA1 MET 604 HG3 0.09 0.03 -0.00 -0.04 2.56 2.64 1rfiA1 MET 604 HE3 0.10 0.03 -0.31 -0.04 2.10 1.87 1rfiA1 TRP 605 H 0.11 0.66 0.28 -0.55 7.97 8.47 1rfiA1 TRP 605 HA 0.05 0.13 0.87 -0.75 4.62 4.92 1rfiA1 TRP 605 HB2 -0.25 -0.03 -0.08 -0.04 3.23 2.83 1rfiA1 TRP 605 HB3 -0.21 -0.06 0.25 -0.04 3.23 3.17 1rfiA1 TRP 605 HD1 0.17 0.08 0.03 -0.04 7.22 7.46 1rfiA1 TRP 605 HE1 0.16 0.36 0.00 -0.04 10.20 10.68 1rfiA1 TRP 605 HE3 0.24 -0.00 -0.13 -0.04 7.59 7.66 1rfiA1 TRP 605 HZ2 0.33 0.10 -0.08 -0.04 7.44 7.74 1rfiA1 TRP 605 HZ3 0.16 -0.04 -0.12 -0.04 7.13 7.09 1rfiA1 TRP 605 HH2 0.23 -0.02 -0.07 -0.04 7.19 7.28 1rfiA1 VAL 606 H -0.37 0.21 -0.06 -0.55 8.24 7.47 1rfiA1 VAL 606 HA -0.23 0.16 0.81 -0.75 4.13 4.12 1rfiA1 VAL 606 HB -0.15 -0.02 0.10 -0.04 2.12 2.01 1rfiA1 VAL 606 HG13 -0.13 0.01 -0.09 -0.04 0.97 0.72 1rfiA1 VAL 606 HG23 -0.05 -0.01 -0.28 -0.04 0.95 0.57 1rfiA1 PRO 607 HA -0.55 0.04 0.40 -0.51 4.44 3.82 1rfiA1 PRO 607 HB2 -0.31 -0.01 -0.07 -0.04 2.28 1.84 1rfiA1 PRO 607 HB3 -0.44 0.12 0.07 -0.04 2.02 1.73 1rfiA1 PRO 607 HG2 -0.21 0.06 -0.33 -0.04 2.03 1.51 1rfiA1 PRO 607 HG3 -0.06 0.18 -0.29 -0.04 2.03 1.81 1rfiA1 PRO 607 HD2 -0.26 0.04 -0.15 -0.04 3.68 3.27 1rfiA1 PRO 607 HD3 -0.65 0.15 -0.32 -0.04 3.65 2.79 1rfiA1 SER 608 H -0.26 0.23 0.07 -0.55 8.46 7.95 1rfiA1 SER 608 HA -0.16 0.02 0.15 -0.75 4.49 3.75 1rfiA1 SER 608 HB2 -0.17 0.36 -0.03 -0.04 3.95 4.07 1rfiA1 SER 608 HB3 -0.12 -0.07 0.06 -0.04 3.93 3.76