============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 1 0.840 28.082 50.919 9.993 -99.200 -91.000 PHE 15 1.000 19.588 46.763 20.031 -99.200 -91.000 TRP 22 1.040 18.463 41.825 12.091 -99.200 -91.000 TRP6 22 1.020 18.470 43.122 10.093 -99.200 -91.000 TYR 23 0.840 17.498 38.341 17.349 -99.200 -91.000 HIS 30 0.900 28.721 43.020 13.119 -99.200 -91.000 TYR 35 0.840 32.733 41.558 23.399 -99.200 -91.000 HIS 69 0.900 13.841 24.513 27.726 -99.200 -91.000 PHE 72 1.000 12.283 36.205 18.589 -99.200 -91.000 TYR 73 0.840 9.657 33.187 14.967 -99.200 -91.000 PHE 79 1.000 8.230 39.990 25.542 -99.200 -91.000 TYR 91 0.840 6.512 40.421 30.557 -99.200 -91.000 PHE 93 1.000 10.209 36.296 30.044 -99.200 -91.000 PHE 97 1.000 16.289 32.788 30.956 -99.200 -91.000 PHE 103 1.000 13.122 29.551 15.507 -99.200 -91.000 PHE 112 1.000 21.681 37.257 28.638 -99.200 -91.000 PHE 114 1.000 12.243 43.842 25.614 -99.200 -91.000 TYR 118 0.840 11.929 48.708 29.664 -99.200 -91.000 HIS 121 0.900 10.797 48.776 36.855 -99.200 -91.000 PHE 122 1.000 12.704 41.200 30.546 -99.200 -91.000 HIS 123 0.900 12.800 41.775 38.260 -99.200 -91.000 HIS 129 0.900 18.002 22.241 29.486 -99.200 -91.000 TYR 138 0.840 19.636 17.470 26.651 -99.200 -91.000 PHE 140 1.000 22.752 29.405 24.086 -99.200 -91.000 TYR 148 0.840 26.294 35.627 17.176 -99.200 -91.000 TYR 153 0.840 28.586 27.231 25.091 -99.200 -91.000 PHE 156 1.000 25.068 33.917 24.145 -99.200 -91.000 PHE 160 1.000 23.323 31.262 29.383 -99.200 -91.000 TRP 162 1.040 29.037 36.717 37.112 -99.200 -91.000 TRP6 162 1.020 29.434 36.816 39.461 -99.200 -91.000 HIS 177 0.900 13.976 26.099 35.508 -99.200 -91.000 PHE 181 1.000 16.744 25.094 48.924 -99.200 -91.000 TRP 211 1.040 19.770 20.236 37.693 -99.200 -91.000 TRP6 211 1.020 19.198 18.921 35.817 -99.200 -91.000 PHE 231 1.000 10.014 20.413 46.079 -99.200 -91.000 PHE 239 1.000 12.265 27.343 51.612 -99.200 -91.000 TYR 247 0.840 2.113 31.652 45.849 -99.200 -91.000 HIS 252 0.900 13.735 21.308 36.381 -99.200 -91.000 TYR 259 0.840 -2.771 26.147 35.599 -99.200 -91.000 HIS 263 0.900 4.362 19.789 47.111 -99.200 -91.000 PHE 271 1.000 7.411 23.942 30.005 -99.200 -91.000 TYR 276 0.840 9.568 21.329 26.105 -99.200 -91.000 TYR 286 0.840 0.398 35.657 30.204 -99.200 -91.000 HIS 288 0.900 -1.359 39.321 34.367 -99.200 -91.000 PHE 298 1.000 -2.105 29.420 37.892 -99.200 -91.000 HIS 299 0.900 -3.469 35.852 32.834 -99.200 -91.000 PHE 301 1.000 1.787 31.472 26.244 -99.200 -91.000 HIS 306 0.900 8.390 26.778 14.669 -99.200 -91.000 TYR 314 0.840 20.930 25.691 14.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s95A1 TYR 176 HA -0.14 -0.02 0.13 -0.75 4.56 3.78 1s95A1 TYR 176 HB2 -0.17 -0.04 0.03 -0.04 3.06 2.85 1s95A1 TYR 176 HB3 -0.21 -0.04 -0.02 -0.04 2.98 2.67 1s95A1 TYR 176 HD2 -0.07 -0.01 -0.13 -0.04 7.15 6.90 1s95A1 TYR 176 HE2 -0.04 0.00 -0.01 -0.04 6.85 6.76 1s95A1 SER 177 H -0.09 0.12 0.10 -0.55 8.46 8.04 1s95A1 SER 177 HA 0.01 0.13 0.89 -0.75 4.49 4.76 1s95A1 SER 177 HB2 0.23 -0.05 0.17 -0.04 3.95 4.26 1s95A1 SER 177 HB3 0.20 0.01 0.02 -0.04 3.93 4.12 1s95A1 GLY 178 H -0.19 0.10 0.08 -0.55 8.43 7.88 1s95A1 GLY 178 HA2 -1.75 -0.00 0.28 -0.51 4.01 2.03 1s95A1 GLY 178 HA3 -0.83 0.16 0.74 -0.51 4.01 3.57 1s95A1 PRO 179 HA -0.36 0.02 0.39 -0.51 4.44 3.98 1s95A1 PRO 179 HB2 -0.39 -0.04 -0.07 -0.04 2.28 1.74 1s95A1 PRO 179 HB3 -0.62 0.05 -0.05 -0.04 2.02 1.36 1s95A1 PRO 179 HG2 -0.69 0.03 -0.09 -0.04 2.03 1.23 1s95A1 PRO 179 HG3 -0.66 0.07 -0.14 -0.04 2.03 1.27 1s95A1 PRO 179 HD2 -1.26 0.09 0.11 -0.04 3.68 2.57 1s95A1 PRO 179 HD3 -2.90 0.12 0.10 -0.04 3.65 0.93 1s95A1 LYS 180 H -0.03 0.17 0.12 -0.55 8.42 8.12 1s95A1 LYS 180 HA -0.03 0.12 0.78 -0.75 4.32 4.44 1s95A1 LYS 180 HB2 -0.14 -0.05 0.05 -0.04 1.87 1.70 1s95A1 LYS 180 HB3 -0.12 0.06 -0.03 -0.04 1.79 1.65 1s95A1 LYS 180 HG2 -0.14 0.00 -0.09 -0.04 1.46 1.19 1s95A1 LYS 180 HG3 -0.22 0.25 -0.41 -0.04 1.46 1.04 1s95A1 LYS 180 HD2 -0.29 -0.08 -0.01 -0.04 1.69 1.28 1s95A1 LYS 180 HD3 -0.54 0.01 0.04 -0.04 1.68 1.14 1s95A1 LYS 180 HE2 -0.29 -0.11 -0.01 -0.04 2.99 2.55 1s95A1 LYS 180 HE3 -0.60 -0.01 0.03 -0.04 2.99 2.37 1s95A1 LEU 181 H -0.15 0.11 0.04 -0.55 8.37 7.83 1s95A1 LEU 181 HA -0.52 0.07 0.40 -0.75 4.35 3.54 1s95A1 LEU 181 HB2 -0.18 -0.07 -0.08 -0.04 1.64 1.28 1s95A1 LEU 181 HB3 -0.28 0.03 -0.33 -0.04 1.64 1.01 1s95A1 LEU 181 HG -0.26 -0.03 -0.05 -0.04 1.64 1.25 1s95A1 LEU 181 HD13 -0.18 0.04 -0.22 -0.04 0.93 0.52 1s95A1 LEU 181 HD23 -0.94 -0.00 -0.28 -0.04 0.89 -0.37 1s95A1 GLU 182 H -0.19 0.58 0.21 -0.55 8.60 8.65 1s95A1 GLU 182 HA -0.09 0.14 0.82 -0.75 4.29 4.41 1s95A1 GLU 182 HB2 -0.08 0.04 0.14 -0.04 2.09 2.15 1s95A1 GLU 182 HB3 -0.06 0.02 0.05 -0.04 1.99 1.96 1s95A1 GLU 182 HG2 -0.05 0.09 -0.07 -0.04 2.34 2.27 1s95A1 GLU 182 HG3 -0.07 -0.03 0.09 -0.04 2.34 2.29 1s95A1 ASP 183 H -0.07 0.22 0.12 -0.55 8.40 8.13 1s95A1 ASP 183 HA -0.05 0.04 0.30 -0.75 4.63 4.16 1s95A1 ASP 183 HB2 -0.06 0.19 0.10 -0.04 2.71 2.90 1s95A1 ASP 183 HB3 -0.05 0.02 0.17 -0.04 2.70 2.80 1s95A1 GLY 184 H -0.10 0.08 -0.46 -0.55 8.43 7.41 1s95A1 GLY 184 HA2 -0.10 -0.04 0.14 -0.51 4.01 3.50 1s95A1 GLY 184 HA3 -0.08 0.12 0.32 -0.51 4.01 3.86 1s95A1 LYS 185 H -0.15 0.21 -0.60 -0.55 8.42 7.33 1s95A1 LYS 185 HA -0.17 0.17 0.90 -0.75 4.32 4.47 1s95A1 LYS 185 HB2 -0.11 0.11 -0.02 -0.04 1.87 1.81 1s95A1 LYS 185 HB3 -0.13 0.11 -0.01 -0.04 1.79 1.72 1s95A1 LYS 185 HG2 -0.10 0.02 -0.06 -0.04 1.46 1.28 1s95A1 LYS 185 HG3 -0.09 0.03 -0.50 -0.04 1.46 0.86 1s95A1 LYS 185 HD2 -0.07 -0.01 -0.03 -0.04 1.69 1.54 1s95A1 LYS 185 HD3 -0.07 -0.00 -0.01 -0.04 1.68 1.55 1s95A1 LYS 185 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1s95A1 LYS 185 HE3 -0.06 0.04 -0.03 -0.04 2.99 2.90 1s95A1 VAL 186 H -0.22 0.22 0.09 -0.55 8.24 7.77 1s95A1 VAL 186 HA -0.49 -0.04 0.66 -0.75 4.13 3.51 1s95A1 VAL 186 HB -0.18 0.10 -0.00 -0.04 2.12 2.00 1s95A1 VAL 186 HG13 -0.09 0.04 -0.09 -0.04 0.97 0.79 1s95A1 VAL 186 HG23 -0.28 0.01 0.02 -0.04 0.95 0.65 1s95A1 THR 187 H -0.05 0.11 0.26 -0.55 8.28 8.06 1s95A1 THR 187 HA -0.11 0.28 0.70 -0.75 4.39 4.51 1s95A1 THR 187 HB -0.05 -0.04 0.17 -0.04 4.32 4.37 1s95A1 THR 187 HG23 -0.09 0.08 -0.18 -0.04 1.22 0.99 1s95A1 ILE 188 H -0.05 0.25 0.16 -0.55 8.25 8.06 1s95A1 ILE 188 HA -0.05 0.16 0.46 -0.75 4.18 3.99 1s95A1 ILE 188 HB 0.04 0.11 0.10 -0.04 1.89 2.10 1s95A1 ILE 188 HG12 0.02 -0.04 -0.25 -0.04 1.49 1.18 1s95A1 ILE 188 HG13 0.08 0.04 0.04 -0.04 1.21 1.33 1s95A1 ILE 188 HG23 0.00 0.00 0.09 -0.04 0.93 0.99 1s95A1 ILE 188 HD13 0.07 0.03 -0.01 -0.04 0.88 0.92 1s95A1 SER 189 H -0.02 0.11 -0.06 -0.55 8.46 7.95 1s95A1 SER 189 HA -0.03 0.12 0.45 -0.75 4.49 4.27 1s95A1 SER 189 HB2 -0.02 0.06 0.10 -0.04 3.95 4.05 1s95A1 SER 189 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.92 1s95A1 PHE 190 H 0.08 0.04 -0.36 -0.55 8.34 7.54 1s95A1 PHE 190 HA -0.15 0.06 0.29 -0.75 4.62 4.07 1s95A1 PHE 190 HB2 -0.14 0.09 0.10 -0.04 3.15 3.16 1s95A1 PHE 190 HB3 -0.16 -0.09 0.23 -0.04 3.06 3.01 1s95A1 PHE 190 HD2 -0.19 0.10 -0.24 -0.04 7.28 6.91 1s95A1 PHE 190 HE2 -0.16 0.05 -0.33 -0.04 7.38 6.90 1s95A1 PHE 190 HZ -0.11 0.01 -0.20 -0.04 7.32 6.98 1s95A1 MET 191 H -0.04 0.49 -0.10 -0.55 8.47 8.27 1s95A1 MET 191 HA -0.44 0.01 0.33 -0.75 4.52 3.66 1s95A1 MET 191 HB2 -0.21 0.09 0.18 -0.04 2.15 2.16 1s95A1 MET 191 HB3 -0.61 0.02 -0.03 -0.04 2.03 1.37 1s95A1 MET 191 HG2 -0.20 0.07 -0.05 -0.04 2.63 2.42 1s95A1 MET 191 HG3 -0.84 0.05 -0.12 -0.04 2.56 1.61 1s95A1 MET 191 HE3 -0.99 0.02 0.01 -0.04 2.10 1.11 1s95A1 LYS 192 H -0.10 0.66 -0.06 -0.55 8.42 8.37 1s95A1 LYS 192 HA -0.03 0.05 0.55 -0.75 4.32 4.14 1s95A1 LYS 192 HB2 -0.04 0.05 0.15 -0.04 1.87 1.98 1s95A1 LYS 192 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.72 1s95A1 LYS 192 HG2 0.02 -0.00 0.04 -0.04 1.46 1.48 1s95A1 LYS 192 HG3 0.01 0.09 0.05 -0.04 1.46 1.56 1s95A1 LYS 192 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 1s95A1 LYS 192 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1s95A1 LYS 192 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 1s95A1 LYS 192 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1s95A1 GLU 193 H -0.18 0.55 -0.18 -0.55 8.60 8.25 1s95A1 GLU 193 HA -0.07 0.02 0.45 -0.75 4.29 3.94 1s95A1 GLU 193 HB2 -0.32 0.14 0.17 -0.04 2.09 2.03 1s95A1 GLU 193 HB3 -0.27 -0.08 -0.03 -0.04 1.99 1.57 1s95A1 GLU 193 HG2 -0.08 -0.03 0.02 -0.04 2.34 2.21 1s95A1 GLU 193 HG3 -0.10 0.19 0.05 -0.04 2.34 2.44 1s95A1 LEU 194 H -0.45 0.53 -0.20 -0.55 8.37 7.70 1s95A1 LEU 194 HA -0.46 -0.00 0.43 -0.75 4.35 3.57 1s95A1 LEU 194 HB2 -1.11 -0.01 0.01 -0.04 1.64 0.49 1s95A1 LEU 194 HB3 -0.55 0.12 0.15 -0.04 1.64 1.31 1s95A1 LEU 194 HG -0.60 -0.00 -0.26 -0.04 1.64 0.74 1s95A1 LEU 194 HD13 -0.74 -0.02 -0.05 -0.04 0.93 0.08 1s95A1 LEU 194 HD23 -0.15 -0.01 -0.16 -0.04 0.89 0.53 1s95A1 MET 195 H -0.12 0.63 -0.05 -0.55 8.47 8.38 1s95A1 MET 195 HA 0.32 -0.01 0.41 -0.75 4.52 4.49 1s95A1 MET 195 HB2 0.06 0.11 0.17 -0.04 2.15 2.45 1s95A1 MET 195 HB3 0.16 -0.03 0.01 -0.04 2.03 2.13 1s95A1 MET 195 HG2 0.29 -0.07 0.02 -0.04 2.63 2.82 1s95A1 MET 195 HG3 0.02 0.15 0.07 -0.04 2.56 2.77 1s95A1 MET 195 HE3 0.11 0.02 -0.13 -0.04 2.10 2.06 1s95A1 GLN 196 H 0.04 0.46 -0.26 -0.55 8.47 8.17 1s95A1 GLN 196 HA 0.13 0.04 0.47 -0.75 4.36 4.25 1s95A1 GLN 196 HB2 0.07 0.05 0.10 -0.04 2.15 2.33 1s95A1 GLN 196 HB3 0.09 0.06 0.12 -0.04 2.02 2.26 1s95A1 GLN 196 HG2 0.08 -0.01 -0.03 -0.04 2.40 2.40 1s95A1 GLN 196 HG3 0.11 -0.01 -0.18 -0.04 2.39 2.27 1s95A1 GLN 196 HE21 0.07 0.02 -0.02 -0.04 6.97 7.00 1s95A1 GLN 196 HE22 0.07 -0.02 -0.02 -0.04 7.69 7.68 1s95A1 TRP 197 H 0.22 0.57 -0.11 -0.55 7.97 8.10 1s95A1 TRP 197 HA -0.01 0.00 0.43 -0.75 4.62 4.30 1s95A1 TRP 197 HB2 -0.17 0.23 0.18 -0.04 3.23 3.44 1s95A1 TRP 197 HB3 -0.31 0.07 0.07 -0.04 3.23 3.03 1s95A1 TRP 197 HD1 -0.08 0.02 -0.47 -0.04 7.22 6.65 1s95A1 TRP 197 HE1 0.05 0.35 -0.32 -0.04 10.20 10.25 1s95A1 TRP 197 HE3 -0.04 0.03 -0.01 -0.04 7.59 7.54 1s95A1 TRP 197 HZ2 0.04 0.05 -0.05 -0.04 7.44 7.43 1s95A1 TRP 197 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.07 1s95A1 TRP 197 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.15 1s95A1 TYR 198 H 0.14 0.65 -0.17 -0.55 8.29 8.36 1s95A1 TYR 198 HA -0.12 0.10 0.53 -0.75 4.56 4.31 1s95A1 TYR 198 HB2 -0.14 0.15 0.14 -0.04 3.06 3.17 1s95A1 TYR 198 HB3 -1.14 -0.10 -0.04 -0.04 2.98 1.66 1s95A1 TYR 198 HD2 -0.13 0.14 -0.04 -0.04 7.15 7.08 1s95A1 TYR 198 HE2 0.09 -0.10 -0.02 -0.04 6.85 6.78 1s95A1 LYS 199 H 0.25 0.56 -0.14 -0.55 8.42 8.53 1s95A1 LYS 199 HA 0.25 -0.04 0.43 -0.75 4.32 4.20 1s95A1 LYS 199 HB2 0.21 0.10 0.17 -0.04 1.87 2.30 1s95A1 LYS 199 HB3 0.16 0.09 0.17 -0.04 1.79 2.16 1s95A1 LYS 199 HG2 0.25 -0.00 -0.06 -0.04 1.46 1.60 1s95A1 LYS 199 HG3 0.29 -0.05 0.07 -0.04 1.46 1.73 1s95A1 LYS 199 HD2 0.10 -0.01 -0.02 -0.04 1.69 1.73 1s95A1 LYS 199 HD3 0.11 -0.01 -0.02 -0.04 1.68 1.71 1s95A1 LYS 199 HE2 0.12 -0.01 -0.03 -0.04 2.99 3.03 1s95A1 LYS 199 HE3 0.17 -0.00 -0.01 -0.04 2.99 3.12 1s95A1 ASP 200 H 0.07 0.49 -0.35 -0.55 8.40 8.07 1s95A1 ASP 200 HA 0.04 0.07 0.55 -0.75 4.63 4.54 1s95A1 ASP 200 HB2 -0.14 0.08 0.11 -0.04 2.71 2.71 1s95A1 ASP 200 HB3 -0.12 -0.07 0.15 -0.04 2.70 2.62 1s95A1 GLN 201 H 0.07 0.54 -0.57 -0.55 8.47 7.95 1s95A1 GLN 201 HA 0.06 0.02 0.30 -0.75 4.36 3.99 1s95A1 GLN 201 HB2 0.00 0.14 0.01 -0.04 2.15 2.26 1s95A1 GLN 201 HB3 0.06 -0.09 0.19 -0.04 2.02 2.14 1s95A1 GLN 201 HG2 0.19 0.04 0.00 -0.04 2.40 2.59 1s95A1 GLN 201 HG3 0.09 0.04 -0.26 -0.04 2.39 2.22 1s95A1 GLN 201 HE21 0.06 -0.07 -0.01 -0.04 6.97 6.91 1s95A1 GLN 201 HE22 0.04 0.05 -0.05 -0.04 7.69 7.70 1s95A1 LYS 202 H -0.23 0.56 -0.07 -0.55 8.42 8.13 1s95A1 LYS 202 HA -0.22 0.13 0.75 -0.75 4.32 4.22 1s95A1 LYS 202 HB2 -1.81 0.05 -0.02 -0.04 1.87 0.05 1s95A1 LYS 202 HB3 -1.35 -0.07 0.02 -0.04 1.79 0.35 1s95A1 LYS 202 HG2 -0.51 -0.00 -0.08 -0.04 1.46 0.83 1s95A1 LYS 202 HG3 -0.55 0.18 -0.23 -0.04 1.46 0.81 1s95A1 LYS 202 HD2 -2.46 -0.05 -0.01 -0.04 1.69 -0.87 1s95A1 LYS 202 HD3 -1.35 -0.05 -0.01 -0.04 1.68 0.23 1s95A1 LYS 202 HE2 -0.36 -0.01 -0.01 -0.04 2.99 2.57 1s95A1 LYS 202 HE3 -0.40 0.08 -0.00 -0.04 2.99 2.62 1s95A1 LYS 203 H 0.12 0.16 0.13 -0.55 8.42 8.27 1s95A1 LYS 203 HA 0.28 0.10 0.68 -0.75 4.32 4.63 1s95A1 LYS 203 HB2 0.03 0.04 0.01 -0.04 1.87 1.90 1s95A1 LYS 203 HB3 0.13 -0.03 0.07 -0.04 1.79 1.93 1s95A1 LYS 203 HG2 0.10 0.15 -0.32 -0.04 1.46 1.36 1s95A1 LYS 203 HG3 -0.13 -0.08 -0.01 -0.04 1.46 1.20 1s95A1 LYS 203 HD2 -0.05 -0.09 -0.00 -0.04 1.69 1.51 1s95A1 LYS 203 HD3 -0.39 0.10 0.06 -0.04 1.68 1.41 1s95A1 LYS 203 HE2 -0.26 -0.10 0.09 -0.04 2.99 2.68 1s95A1 LYS 203 HE3 -0.08 -0.05 0.03 -0.04 2.99 2.85 1s95A1 LEU 204 H 0.51 0.10 0.10 -0.55 8.37 8.54 1s95A1 LEU 204 HA 0.20 0.09 0.47 -0.75 4.35 4.36 1s95A1 LEU 204 HB2 0.23 0.03 0.03 -0.04 1.64 1.90 1s95A1 LEU 204 HB3 0.44 -0.05 0.04 -0.04 1.64 2.02 1s95A1 LEU 204 HG 0.22 -0.03 -0.20 -0.04 1.64 1.58 1s95A1 LEU 204 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 1s95A1 LEU 204 HD23 0.22 -0.01 -0.18 -0.04 0.89 0.88 1s95A1 HIS 205 H 0.23 0.26 0.20 -0.55 8.41 8.56 1s95A1 HIS 205 HA 0.20 0.11 0.35 -0.75 4.63 4.54 1s95A1 HIS 205 HB2 0.09 0.40 0.25 -0.04 3.26 3.96 1s95A1 HIS 205 HB3 0.08 -0.09 0.14 -0.04 3.20 3.29 1s95A1 HIS 205 HD2 0.12 0.11 0.12 -0.04 6.97 7.28 1s95A1 HIS 205 HE1 0.05 0.03 0.04 -0.04 7.75 7.82 1s95A1 ARG 206 H -0.32 0.22 0.22 -0.55 8.46 8.03 1s95A1 ARG 206 HA 0.05 0.07 0.34 -0.75 4.34 4.05 1s95A1 ARG 206 HB2 0.01 -0.03 0.06 -0.04 1.90 1.90 1s95A1 ARG 206 HB3 0.14 0.11 0.16 -0.04 1.80 2.18 1s95A1 ARG 206 HG2 -0.45 -0.02 0.14 -0.04 1.67 1.29 1s95A1 ARG 206 HG3 -0.04 0.00 -0.06 -0.04 1.67 1.53 1s95A1 ARG 206 HD2 -0.02 0.02 0.01 -0.04 3.22 3.19 1s95A1 ARG 206 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1s95A1 LYS 207 H 0.41 0.13 -0.24 -0.55 8.42 8.16 1s95A1 LYS 207 HA 0.10 0.08 0.45 -0.75 4.32 4.20 1s95A1 LYS 207 HB2 0.28 0.07 0.02 -0.04 1.87 2.20 1s95A1 LYS 207 HB3 0.11 0.04 0.02 -0.04 1.79 1.91 1s95A1 LYS 207 HG2 0.07 0.01 0.01 -0.04 1.46 1.50 1s95A1 LYS 207 HG3 0.33 -0.06 0.04 -0.04 1.46 1.72 1s95A1 LYS 207 HD2 0.07 0.06 0.01 -0.04 1.69 1.78 1s95A1 LYS 207 HD3 0.05 0.01 0.00 -0.04 1.68 1.70 1s95A1 LYS 207 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.97 1s95A1 LYS 207 HE3 0.15 -0.00 0.01 -0.04 2.99 3.10 1s95A1 CYS 208 H 0.22 0.33 -0.28 -0.55 8.50 8.22 1s95A1 CYS 208 HA 0.04 0.08 0.55 -0.75 4.58 4.50 1s95A1 CYS 208 HB2 0.09 0.00 0.05 -0.04 2.97 3.07 1s95A1 CYS 208 HB3 0.16 0.00 0.06 -0.04 2.97 3.14 1s95A1 ALA 209 H 0.12 0.59 -0.08 -0.55 8.40 8.49 1s95A1 ALA 209 HA 0.07 0.02 0.42 -0.75 4.34 4.09 1s95A1 ALA 209 HB3 -0.12 0.02 -0.02 -0.04 1.41 1.25 1s95A1 TYR 210 H 0.08 0.62 -0.28 -0.55 8.29 8.16 1s95A1 TYR 210 HA -0.16 -0.03 0.39 -0.75 4.56 4.01 1s95A1 TYR 210 HB2 -0.10 0.00 0.11 -0.04 3.06 3.04 1s95A1 TYR 210 HB3 -0.05 0.12 0.15 -0.04 2.98 3.16 1s95A1 TYR 210 HD2 -0.08 0.02 -0.07 -0.04 7.15 6.99 1s95A1 TYR 210 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.72 1s95A1 GLN 211 H 0.06 0.42 -0.26 -0.55 8.47 8.15 1s95A1 GLN 211 HA -0.17 0.00 0.36 -0.75 4.36 3.81 1s95A1 GLN 211 HB2 -0.04 0.06 0.20 -0.04 2.15 2.33 1s95A1 GLN 211 HB3 -0.09 0.00 -0.07 -0.04 2.02 1.82 1s95A1 GLN 211 HG2 0.10 0.16 0.11 -0.04 2.40 2.73 1s95A1 GLN 211 HG3 -0.01 -0.06 0.02 -0.04 2.39 2.29 1s95A1 GLN 211 HE21 0.09 -0.00 -0.02 -0.04 6.97 7.00 1s95A1 GLN 211 HE22 0.22 -0.00 -0.02 -0.04 7.69 7.85 1s95A1 ILE 212 H -0.07 0.60 -0.11 -0.55 8.25 8.12 1s95A1 ILE 212 HA -0.11 0.02 0.44 -0.75 4.18 3.78 1s95A1 ILE 212 HB 0.02 0.12 0.11 -0.04 1.89 2.09 1s95A1 ILE 212 HG12 -0.06 -0.03 -0.04 -0.04 1.49 1.32 1s95A1 ILE 212 HG13 -0.05 0.09 -0.01 -0.04 1.21 1.20 1s95A1 ILE 212 HG23 0.12 -0.00 -0.22 -0.04 0.93 0.79 1s95A1 ILE 212 HD13 0.18 -0.02 -0.11 -0.04 0.88 0.89 1s95A1 LEU 213 H -0.20 0.52 -0.27 -0.55 8.37 7.88 1s95A1 LEU 213 HA -0.28 0.01 0.39 -0.75 4.35 3.72 1s95A1 LEU 213 HB2 -0.36 0.12 0.16 -0.04 1.64 1.51 1s95A1 LEU 213 HB3 -0.34 -0.04 -0.06 -0.04 1.64 1.15 1s95A1 LEU 213 HG -0.26 0.17 0.00 -0.04 1.64 1.51 1s95A1 LEU 213 HD13 -0.83 -0.04 -0.12 -0.04 0.93 -0.11 1s95A1 LEU 213 HD23 -0.26 -0.02 -0.09 -0.04 0.89 0.48 1s95A1 VAL 214 H -0.45 0.63 0.01 -0.55 8.24 7.88 1s95A1 VAL 214 HA -0.26 0.03 0.40 -0.75 4.13 3.54 1s95A1 VAL 214 HB -0.24 -0.02 0.06 -0.04 2.12 1.87 1s95A1 VAL 214 HG13 -0.80 0.03 0.03 -0.04 0.97 0.20 1s95A1 VAL 214 HG23 -0.26 0.03 0.04 -0.04 0.95 0.71 1s95A1 GLN 215 H -0.21 0.60 -0.15 -0.55 8.47 8.16 1s95A1 GLN 215 HA -0.14 0.01 0.34 -0.75 4.36 3.81 1s95A1 GLN 215 HB2 -0.14 0.06 0.15 -0.04 2.15 2.18 1s95A1 GLN 215 HB3 -0.12 -0.02 0.05 -0.04 2.02 1.89 1s95A1 GLN 215 HG2 -0.11 -0.05 0.05 -0.04 2.40 2.23 1s95A1 GLN 215 HG3 -0.14 0.12 0.12 -0.04 2.39 2.44 1s95A1 GLN 215 HE21 -0.13 0.46 0.11 -0.04 6.97 7.37 1s95A1 GLN 215 HE22 -0.11 -0.13 0.01 -0.04 7.69 7.43 1s95A1 VAL 216 H -0.21 0.56 -0.17 -0.55 8.24 7.87 1s95A1 VAL 216 HA -0.14 0.07 0.46 -0.75 4.13 3.77 1s95A1 VAL 216 HB -0.23 0.09 0.11 -0.04 2.12 2.05 1s95A1 VAL 216 HG13 -0.80 0.01 -0.06 -0.04 0.97 0.07 1s95A1 VAL 216 HG23 -0.16 -0.02 0.03 -0.04 0.95 0.76 1s95A1 LYS 217 H -0.22 0.55 -0.19 -0.55 8.42 8.01 1s95A1 LYS 217 HA -0.09 0.03 0.39 -0.75 4.32 3.90 1s95A1 LYS 217 HB2 -0.14 0.10 0.14 -0.04 1.87 1.93 1s95A1 LYS 217 HB3 -0.14 0.06 0.12 -0.04 1.79 1.78 1s95A1 LYS 217 HG2 -0.10 -0.01 -0.10 -0.04 1.46 1.20 1s95A1 LYS 217 HG3 0.16 0.03 0.04 -0.04 1.46 1.65 1s95A1 LYS 217 HD2 0.18 0.02 -0.11 -0.04 1.69 1.73 1s95A1 LYS 217 HD3 0.02 -0.05 -0.16 -0.04 1.68 1.45 1s95A1 LYS 217 HE2 -0.10 0.06 -0.01 -0.04 2.99 2.91 1s95A1 LYS 217 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.87 1s95A1 GLU 218 H -0.17 0.44 -0.16 -0.55 8.60 8.16 1s95A1 GLU 218 HA -0.24 -0.00 0.37 -0.75 4.29 3.67 1s95A1 GLU 218 HB2 -0.14 0.00 0.12 -0.04 2.09 2.02 1s95A1 GLU 218 HB3 -0.13 0.18 0.14 -0.04 1.99 2.14 1s95A1 GLU 218 HG2 -0.10 -0.04 -0.01 -0.04 2.34 2.14 1s95A1 GLU 218 HG3 -0.12 0.03 -0.16 -0.04 2.34 2.04 1s95A1 VAL 219 H -0.13 0.32 -0.32 -0.55 8.24 7.56 1s95A1 VAL 219 HA -0.08 -0.01 0.40 -0.75 4.13 3.69 1s95A1 VAL 219 HB -0.07 0.05 0.21 -0.04 2.12 2.27 1s95A1 VAL 219 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 1s95A1 VAL 219 HG23 -0.06 0.02 0.05 -0.04 0.95 0.92 1s95A1 LEU 220 H -0.08 0.74 0.05 -0.55 8.37 8.54 1s95A1 LEU 220 HA 0.05 -0.00 0.37 -0.75 4.35 4.01 1s95A1 LEU 220 HB2 0.08 0.00 0.08 -0.04 1.64 1.76 1s95A1 LEU 220 HB3 0.20 0.21 -0.15 -0.04 1.64 1.86 1s95A1 LEU 220 HG -0.02 0.08 0.08 -0.04 1.64 1.74 1s95A1 LEU 220 HD13 0.05 -0.05 -0.16 -0.04 0.93 0.74 1s95A1 LEU 220 HD23 0.14 -0.02 0.03 -0.04 0.89 1.00 1s95A1 SER 221 H -0.32 0.54 -0.19 -0.55 8.46 7.94 1s95A1 SER 221 HA -0.81 0.04 0.31 -0.75 4.49 3.28 1s95A1 SER 221 HB2 -1.87 -0.12 0.11 -0.04 3.95 2.03 1s95A1 SER 221 HB3 -1.50 0.00 0.11 -0.04 3.93 2.50 1s95A1 LYS 222 H -0.19 0.35 -0.53 -0.55 8.42 7.50 1s95A1 LYS 222 HA -0.15 0.05 0.76 -0.75 4.32 4.23 1s95A1 LYS 222 HB2 -0.08 0.14 0.11 -0.04 1.87 2.00 1s95A1 LYS 222 HB3 -0.06 -0.14 0.16 -0.04 1.79 1.71 1s95A1 LYS 222 HG2 -0.17 0.29 0.08 -0.04 1.46 1.61 1s95A1 LYS 222 HG3 -0.10 -0.11 0.05 -0.04 1.46 1.26 1s95A1 LYS 222 HD2 -0.09 -0.09 0.04 -0.04 1.69 1.51 1s95A1 LYS 222 HD3 -0.16 0.08 -0.02 -0.04 1.68 1.54 1s95A1 LYS 222 HE2 -0.11 -0.06 -0.00 -0.04 2.99 2.77 1s95A1 LYS 222 HE3 -0.13 -0.07 -0.02 -0.04 2.99 2.74 1s95A1 LEU 223 H -0.00 0.62 -0.10 -0.55 8.37 8.34 1s95A1 LEU 223 HA 0.03 -0.02 0.66 -0.75 4.35 4.27 1s95A1 LEU 223 HB2 0.10 0.17 0.11 -0.04 1.64 1.98 1s95A1 LEU 223 HB3 0.08 -0.11 0.13 -0.04 1.64 1.70 1s95A1 LEU 223 HG 0.03 0.21 0.14 -0.04 1.64 1.99 1s95A1 LEU 223 HD13 0.11 -0.02 0.07 -0.04 0.93 1.05 1s95A1 LEU 223 HD23 0.05 -0.04 -0.02 -0.04 0.89 0.84 1s95A1 SER 224 H 0.05 0.02 0.19 -0.55 8.46 8.18 1s95A1 SER 224 HA 0.08 0.12 0.59 -0.75 4.49 4.53 1s95A1 SER 224 HB2 0.04 -0.01 0.18 -0.04 3.95 4.12 1s95A1 SER 224 HB3 0.05 0.10 0.10 -0.04 3.93 4.14 1s95A1 THR 225 H 0.09 0.29 0.27 -0.55 8.28 8.38 1s95A1 THR 225 HA 0.11 0.09 0.59 -0.75 4.39 4.42 1s95A1 THR 225 HB 0.07 0.12 0.22 -0.04 4.32 4.69 1s95A1 THR 225 HG23 0.07 -0.06 0.05 -0.04 1.22 1.24 1s95A1 LEU 226 H 0.06 0.08 -0.21 -0.55 8.37 7.76 1s95A1 LEU 226 HA 0.06 0.23 0.84 -0.75 4.35 4.71 1s95A1 LEU 226 HB2 0.06 -0.05 -0.19 -0.04 1.64 1.42 1s95A1 LEU 226 HB3 0.04 -0.05 0.07 -0.04 1.64 1.66 1s95A1 LEU 226 HG 0.02 0.03 -0.46 -0.04 1.64 1.20 1s95A1 LEU 226 HD13 0.05 0.01 -0.27 -0.04 0.93 0.69 1s95A1 LEU 226 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 1s95A1 VAL 227 H 0.04 0.70 0.32 -0.55 8.24 8.75 1s95A1 VAL 227 HA 0.03 0.08 0.66 -0.75 4.13 4.15 1s95A1 VAL 227 HB -0.01 -0.05 0.16 -0.04 2.12 2.18 1s95A1 VAL 227 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 1s95A1 VAL 227 HG23 0.09 0.03 0.03 -0.04 0.95 1.05 1s95A1 GLU 228 H -0.00 0.24 0.23 -0.55 8.60 8.51 1s95A1 GLU 228 HA -0.03 0.17 1.13 -0.75 4.29 4.80 1s95A1 GLU 228 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.15 1s95A1 GLU 228 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.92 1s95A1 GLU 228 HG2 0.00 -0.01 -0.24 -0.04 2.34 2.05 1s95A1 GLU 228 HG3 0.01 0.12 -0.25 -0.04 2.34 2.17 1s95A1 THR 229 H -0.05 0.78 0.42 -0.55 8.28 8.87 1s95A1 THR 229 HA -0.05 0.17 0.90 -0.75 4.39 4.65 1s95A1 THR 229 HB -0.11 -0.02 -0.03 -0.04 4.32 4.12 1s95A1 THR 229 HG23 -0.07 -0.00 -0.26 -0.04 1.22 0.85 1s95A1 THR 230 H -0.02 0.27 0.19 -0.55 8.28 8.16 1s95A1 THR 230 HA -0.02 0.06 1.03 -0.75 4.39 4.70 1s95A1 THR 230 HB -0.01 0.02 0.15 -0.04 4.32 4.44 1s95A1 THR 230 HG23 -0.01 -0.00 -0.17 -0.04 1.22 1.01 1s95A1 LEU 231 H -0.01 0.20 0.10 -0.55 8.37 8.11 1s95A1 LEU 231 HA -0.00 0.12 0.74 -0.75 4.35 4.45 1s95A1 LEU 231 HB2 -0.02 0.00 -0.16 -0.04 1.64 1.42 1s95A1 LEU 231 HB3 -0.01 0.00 -0.01 -0.04 1.64 1.58 1s95A1 LEU 231 HG -0.01 0.07 -0.28 -0.04 1.64 1.38 1s95A1 LEU 231 HD13 -0.01 0.02 -0.26 -0.04 0.93 0.64 1s95A1 LEU 231 HD23 -0.02 0.03 -0.41 -0.04 0.89 0.44 1s95A1 LYS 232 H 0.00 0.15 0.12 -0.55 8.42 8.14 1s95A1 LYS 232 HA -0.00 0.15 0.53 -0.75 4.32 4.24 1s95A1 LYS 232 HB2 0.00 -0.02 0.09 -0.04 1.87 1.90 1s95A1 LYS 232 HB3 0.00 -0.05 0.16 -0.04 1.79 1.86 1s95A1 LYS 232 HG2 0.00 0.03 -0.03 -0.04 1.46 1.43 1s95A1 LYS 232 HG3 0.01 0.06 0.06 -0.04 1.46 1.55 1s95A1 LYS 232 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1s95A1 LYS 232 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1s95A1 LYS 232 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 1s95A1 LYS 232 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1s95A1 GLU 233 H -0.00 0.15 0.14 -0.55 8.60 8.34 1s95A1 GLU 233 HA -0.00 0.09 0.07 -0.75 4.29 3.69 1s95A1 GLU 233 HB2 -0.00 0.00 0.09 -0.04 2.09 2.14 1s95A1 GLU 233 HB3 -0.00 0.00 0.05 -0.04 1.99 2.00 1s95A1 GLU 233 HG2 -0.00 0.00 0.08 -0.04 2.34 2.38 1s95A1 GLU 233 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 1s95A1 THR 234 H -0.01 -0.00 -0.33 -0.55 8.28 7.40 1s95A1 THR 234 HA -0.01 0.20 0.61 -0.75 4.39 4.43 1s95A1 THR 234 HB -0.01 0.05 0.12 -0.04 4.32 4.44 1s95A1 THR 234 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1s95A1 GLU 235 H -0.01 0.37 -0.32 -0.55 8.60 8.09 1s95A1 GLU 235 HA -0.03 0.19 0.77 -0.75 4.29 4.47 1s95A1 GLU 235 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 1s95A1 GLU 235 HB3 -0.00 0.17 0.09 -0.04 1.99 2.21 1s95A1 GLU 235 HG2 0.00 0.12 -0.01 -0.04 2.34 2.41 1s95A1 GLU 235 HG3 -0.00 -0.20 -0.10 -0.04 2.34 2.00 1s95A1 LYS 236 H -0.06 0.28 0.25 -0.55 8.42 8.34 1s95A1 LYS 236 HA -0.06 0.24 1.05 -0.75 4.32 4.79 1s95A1 LYS 236 HB2 -0.21 0.06 0.08 -0.04 1.87 1.76 1s95A1 LYS 236 HB3 -0.13 -0.07 -0.07 -0.04 1.79 1.48 1s95A1 LYS 236 HG2 -0.13 -0.05 0.05 -0.04 1.46 1.29 1s95A1 LYS 236 HG3 -0.18 0.05 -0.27 -0.04 1.46 1.01 1s95A1 LYS 236 HD2 -0.27 -0.06 -0.05 -0.04 1.69 1.27 1s95A1 LYS 236 HD3 -0.25 0.04 -0.02 -0.04 1.68 1.41 1s95A1 LYS 236 HE2 -0.52 0.03 -0.22 -0.04 2.99 2.23 1s95A1 LYS 236 HE3 -0.88 -0.04 -0.09 -0.04 2.99 1.94 1s95A1 ILE 237 H -0.09 0.63 0.39 -0.55 8.25 8.64 1s95A1 ILE 237 HA -0.11 0.27 0.61 -0.75 4.18 4.19 1s95A1 ILE 237 HB -0.02 0.01 -0.27 -0.04 1.89 1.56 1s95A1 ILE 237 HG12 -0.03 0.01 -0.31 -0.04 1.49 1.12 1s95A1 ILE 237 HG13 -0.02 0.11 -0.30 -0.04 1.21 0.96 1s95A1 ILE 237 HG23 -0.04 -0.02 -0.22 -0.04 0.93 0.61 1s95A1 ILE 237 HD13 0.06 -0.01 -0.24 -0.04 0.88 0.65 1s95A1 THR 238 H -0.24 0.65 0.28 -0.55 8.28 8.42 1s95A1 THR 238 HA 0.02 0.35 0.99 -0.75 4.39 5.00 1s95A1 THR 238 HB -0.91 0.03 0.17 -0.04 4.32 3.57 1s95A1 THR 238 HG23 -0.32 -0.01 -0.16 -0.04 1.22 0.69 1s95A1 VAL 239 H 0.01 0.61 0.27 -0.55 8.24 8.59 1s95A1 VAL 239 HA -0.09 0.22 1.10 -0.75 4.13 4.61 1s95A1 VAL 239 HB 0.02 -0.07 0.05 -0.04 2.12 2.08 1s95A1 VAL 239 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.73 1s95A1 VAL 239 HG23 -0.02 0.01 -0.27 -0.04 0.95 0.64 1s95A1 CYS 240 H -0.22 0.81 0.39 -0.55 8.50 8.92 1s95A1 CYS 240 HA 0.05 0.15 0.98 -0.75 4.58 4.99 1s95A1 CYS 240 HB2 -0.77 -0.04 0.15 -0.04 2.97 2.28 1s95A1 CYS 240 HB3 -0.01 0.04 0.04 -0.04 2.97 3.00 1s95A1 GLY 241 H 0.07 0.16 -0.02 -0.55 8.43 8.09 1s95A1 GLY 241 HA2 0.04 0.16 0.62 -0.51 4.01 4.33 1s95A1 GLY 241 HA3 0.02 0.22 0.36 -0.51 4.01 4.10 1s95A1 ASP 242 H -0.19 0.08 0.25 -0.55 8.40 7.99 1s95A1 ASP 242 HA -0.20 0.34 0.28 -0.75 4.63 4.30 1s95A1 ASP 242 HB2 -1.03 -0.10 0.02 -0.04 2.71 1.56 1s95A1 ASP 242 HB3 -0.40 0.04 0.05 -0.04 2.70 2.35 1s95A1 THR 243 H -0.20 0.36 0.32 -0.55 8.28 8.22 1s95A1 THR 243 HA -0.02 0.27 0.76 -0.75 4.39 4.64 1s95A1 THR 243 HB 0.06 -0.17 -0.02 -0.04 4.32 4.16 1s95A1 THR 243 HG23 0.17 0.09 -0.13 -0.04 1.22 1.31 1s95A1 HIS 244 H -0.24 0.54 0.25 -0.55 8.41 8.41 1s95A1 HIS 244 HA -0.03 0.04 -0.14 -0.75 4.63 3.75 1s95A1 HIS 244 HB2 0.13 -0.01 -0.28 -0.04 3.26 3.06 1s95A1 HIS 244 HB3 0.11 -0.03 0.18 -0.04 3.20 3.42 1s95A1 HIS 244 HD2 -0.13 -0.03 -0.10 -0.04 6.97 6.67 1s95A1 HIS 244 HE1 -0.90 -0.08 0.04 -0.04 7.75 6.77 1s95A1 GLY 245 H 0.08 0.45 -0.22 -0.55 8.43 8.19 1s95A1 GLY 245 HA2 0.13 0.04 0.12 -0.51 4.01 3.80 1s95A1 GLY 245 HA3 0.14 -0.04 0.10 -0.51 4.01 3.69 1s95A1 GLN 246 H 0.16 0.62 -0.39 -0.55 8.47 8.32 1s95A1 GLN 246 HA 0.31 0.08 0.82 -0.75 4.36 4.82 1s95A1 GLN 246 HB2 0.15 0.15 0.22 -0.04 2.15 2.63 1s95A1 GLN 246 HB3 0.20 -0.06 0.17 -0.04 2.02 2.29 1s95A1 GLN 246 HG2 0.20 -0.09 -0.00 -0.04 2.40 2.47 1s95A1 GLN 246 HG3 0.21 0.20 -0.09 -0.04 2.39 2.67 1s95A1 GLN 246 HE21 0.19 0.36 -0.22 -0.04 6.97 7.25 1s95A1 GLN 246 HE22 0.18 -0.10 0.04 -0.04 7.69 7.77 1s95A1 PHE 247 H 0.37 0.33 -0.14 -0.55 8.34 8.36 1s95A1 PHE 247 HA -0.06 0.03 0.10 -0.75 4.62 3.94 1s95A1 PHE 247 HB2 -0.04 0.03 0.03 -0.04 3.15 3.12 1s95A1 PHE 247 HB3 -0.36 0.04 0.06 -0.04 3.06 2.76 1s95A1 PHE 247 HD2 -0.69 0.00 -0.26 -0.04 7.28 6.29 1s95A1 PHE 247 HE2 -0.09 0.06 -0.15 -0.04 7.38 7.16 1s95A1 PHE 247 HZ 0.09 0.06 0.05 -0.04 7.32 7.48 1s95A1 TYR 248 H 0.14 0.08 -0.24 -0.55 8.29 7.71 1s95A1 TYR 248 HA -0.23 0.09 0.45 -0.75 4.56 4.13 1s95A1 TYR 248 HB2 0.02 -0.04 0.03 -0.04 3.06 3.04 1s95A1 TYR 248 HB3 -0.01 0.20 0.04 -0.04 2.98 3.17 1s95A1 TYR 248 HD2 -0.28 -0.04 0.07 -0.04 7.15 6.86 1s95A1 TYR 248 HE2 -0.72 0.04 0.10 -0.04 6.85 6.23 1s95A1 ASP 249 H 0.12 0.11 -0.22 -0.55 8.40 7.86 1s95A1 ASP 249 HA 0.13 0.09 0.59 -0.75 4.63 4.67 1s95A1 ASP 249 HB2 0.16 0.11 0.15 -0.04 2.71 3.09 1s95A1 ASP 249 HB3 0.29 0.08 0.04 -0.04 2.70 3.08 1s95A1 LEU 250 H -0.09 0.38 -0.11 -0.55 8.37 8.00 1s95A1 LEU 250 HA -0.22 0.09 0.50 -0.75 4.35 3.96 1s95A1 LEU 250 HB2 -0.13 -0.05 0.03 -0.04 1.64 1.44 1s95A1 LEU 250 HB3 -0.37 0.11 0.12 -0.04 1.64 1.47 1s95A1 LEU 250 HG -0.64 0.03 -0.28 -0.04 1.64 0.70 1s95A1 LEU 250 HD13 -0.43 0.00 -0.03 -0.04 0.93 0.43 1s95A1 LEU 250 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.74 1s95A1 LEU 251 H -0.54 0.56 -0.06 -0.55 8.37 7.78 1s95A1 LEU 251 HA -0.16 0.02 0.40 -0.75 4.35 3.85 1s95A1 LEU 251 HB2 -0.28 0.13 0.08 -0.04 1.64 1.53 1s95A1 LEU 251 HB3 -0.12 -0.02 -0.03 -0.04 1.64 1.42 1s95A1 LEU 251 HG -1.31 0.12 0.05 -0.04 1.64 0.46 1s95A1 LEU 251 HD13 -0.13 0.01 -0.01 -0.04 0.93 0.75 1s95A1 LEU 251 HD23 -0.12 -0.03 -0.03 -0.04 0.89 0.67 1s95A1 ASN 252 H -0.12 0.35 -0.44 -0.55 8.53 7.77 1s95A1 ASN 252 HA -0.04 -0.00 0.46 -0.75 4.76 4.43 1s95A1 ASN 252 HB2 0.04 0.06 0.15 -0.04 2.88 3.09 1s95A1 ASN 252 HB3 0.01 0.15 0.12 -0.04 2.79 3.03 1s95A1 ASN 252 HD21 0.14 -0.04 -0.04 -0.04 7.03 7.06 1s95A1 ASN 252 HD22 0.25 0.04 -0.06 -0.04 7.74 7.93 1s95A1 ILE 253 H -0.25 0.49 -0.18 -0.55 8.25 7.76 1s95A1 ILE 253 HA -0.46 0.01 0.31 -0.75 4.18 3.29 1s95A1 ILE 253 HB -0.43 0.16 0.14 -0.04 1.89 1.71 1s95A1 ILE 253 HG12 -0.57 -0.04 -0.03 -0.04 1.49 0.81 1s95A1 ILE 253 HG13 -0.24 0.17 0.07 -0.04 1.21 1.16 1s95A1 ILE 253 HG23 -0.20 -0.01 -0.15 -0.04 0.93 0.54 1s95A1 ILE 253 HD13 0.15 -0.01 -0.01 -0.04 0.88 0.97 1s95A1 PHE 254 H -0.29 0.39 -0.29 -0.55 8.34 7.60 1s95A1 PHE 254 HA -0.05 0.23 0.05 -0.75 4.62 4.10 1s95A1 PHE 254 HB2 -0.09 0.08 0.05 -0.04 3.15 3.15 1s95A1 PHE 254 HB3 -0.09 -0.10 -0.11 -0.04 3.06 2.72 1s95A1 PHE 254 HD2 -0.16 0.05 -0.13 -0.04 7.28 7.00 1s95A1 PHE 254 HE2 -0.38 -0.03 -0.11 -0.04 7.38 6.82 1s95A1 PHE 254 HZ -0.20 -0.05 -0.09 -0.04 7.32 6.94 1s95A1 GLU 255 H 0.01 0.32 -0.41 -0.55 8.60 7.97 1s95A1 GLU 255 HA 0.04 0.01 0.52 -0.75 4.29 4.10 1s95A1 GLU 255 HB2 0.00 0.07 0.15 -0.04 2.09 2.27 1s95A1 GLU 255 HB3 0.02 -0.07 0.01 -0.04 1.99 1.92 1s95A1 GLU 255 HG2 0.04 -0.07 -0.04 -0.04 2.34 2.23 1s95A1 GLU 255 HG3 0.03 0.34 0.02 -0.04 2.34 2.69 1s95A1 LEU 256 H -0.04 0.73 -0.01 -0.55 8.37 8.51 1s95A1 LEU 256 HA 0.02 0.00 0.50 -0.75 4.35 4.12 1s95A1 LEU 256 HB2 -0.07 0.08 0.08 -0.04 1.64 1.69 1s95A1 LEU 256 HB3 0.08 -0.05 -0.04 -0.04 1.64 1.59 1s95A1 LEU 256 HG -0.02 0.09 0.03 -0.04 1.64 1.70 1s95A1 LEU 256 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.74 1s95A1 LEU 256 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 1s95A1 ASN 257 H -0.04 0.43 -0.24 -0.55 8.53 8.14 1s95A1 ASN 257 HA -0.03 0.10 0.73 -0.75 4.76 4.81 1s95A1 ASN 257 HB2 -0.65 -0.10 -0.10 -0.04 2.88 1.99 1s95A1 ASN 257 HB3 -0.19 0.13 -0.08 -0.04 2.79 2.61 1s95A1 ASN 257 HD21 -0.42 -0.05 -0.07 -0.04 7.03 6.45 1s95A1 ASN 257 HD22 -0.39 0.04 -0.14 -0.04 7.74 7.21 1s95A1 GLY 258 H 0.04 0.18 -0.31 -0.55 8.43 7.79 1s95A1 GLY 258 HA2 0.02 -0.09 0.35 -0.51 4.01 3.77 1s95A1 GLY 258 HA3 0.01 0.07 0.48 -0.51 4.01 4.06 1s95A1 LEU 259 H -0.05 -0.03 0.12 -0.55 8.37 7.86 1s95A1 LEU 259 HA -0.50 0.02 0.50 -0.75 4.35 3.62 1s95A1 LEU 259 HB2 -0.12 -0.07 0.05 -0.04 1.64 1.46 1s95A1 LEU 259 HB3 -0.29 0.10 0.05 -0.04 1.64 1.46 1s95A1 LEU 259 HG -0.05 0.00 0.04 -0.04 1.64 1.59 1s95A1 LEU 259 HD13 0.01 -0.03 -0.00 -0.04 0.93 0.87 1s95A1 LEU 259 HD23 -0.18 -0.01 -0.00 -0.04 0.89 0.66 1s95A1 PRO 260 HA 0.05 0.42 0.63 -0.51 4.44 5.04 1s95A1 PRO 260 HB2 -0.19 -0.01 -0.02 -0.04 2.28 2.01 1s95A1 PRO 260 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1s95A1 PRO 260 HG2 -1.80 -0.06 0.04 -0.04 2.03 0.17 1s95A1 PRO 260 HG3 -1.59 0.00 0.03 -0.04 2.03 0.43 1s95A1 PRO 260 HD2 -1.46 -0.02 0.21 -0.04 3.68 2.36 1s95A1 PRO 260 HD3 -1.85 0.17 0.13 -0.04 3.65 2.06 1s95A1 SER 261 H -0.22 0.53 0.12 -0.55 8.46 8.35 1s95A1 SER 261 HA -1.88 0.07 0.21 -0.75 4.49 2.13 1s95A1 SER 261 HB2 -0.39 -0.10 0.16 -0.04 3.95 3.58 1s95A1 SER 261 HB3 -0.32 0.27 -0.14 -0.04 3.93 3.71 1s95A1 GLU 262 H -0.49 0.15 0.10 -0.55 8.60 7.81 1s95A1 GLU 262 HA -1.01 0.13 0.51 -0.75 4.29 3.17 1s95A1 GLU 262 HB2 -0.24 -0.01 0.06 -0.04 2.09 1.86 1s95A1 GLU 262 HB3 -0.49 0.04 0.10 -0.04 1.99 1.60 1s95A1 GLU 262 HG2 -0.12 0.03 0.05 -0.04 2.34 2.25 1s95A1 GLU 262 HG3 -0.27 0.00 0.04 -0.04 2.34 2.07 1s95A1 THR 263 H -0.21 0.02 -0.32 -0.55 8.28 7.23 1s95A1 THR 263 HA -0.09 0.21 0.84 -0.75 4.39 4.60 1s95A1 THR 263 HB -0.07 0.04 0.16 -0.04 4.32 4.40 1s95A1 THR 263 HG23 -0.08 -0.02 -0.08 -0.04 1.22 0.99 1s95A1 ASN 264 H -0.14 0.22 -0.40 -0.55 8.53 7.67 1s95A1 ASN 264 HA -0.12 0.18 0.69 -0.75 4.76 4.76 1s95A1 ASN 264 HB2 -0.09 -0.07 -0.29 -0.04 2.88 2.38 1s95A1 ASN 264 HB3 -0.07 -0.03 0.08 -0.04 2.79 2.72 1s95A1 ASN 264 HD21 0.01 0.40 0.01 -0.04 7.03 7.40 1s95A1 ASN 264 HD22 0.03 0.32 -0.24 -0.04 7.74 7.82 1s95A1 PRO 265 HA 0.16 0.20 0.58 -0.51 4.44 4.87 1s95A1 PRO 265 HB2 0.14 -0.03 0.03 -0.04 2.28 2.37 1s95A1 PRO 265 HB3 0.22 -0.01 0.21 -0.04 2.02 2.40 1s95A1 PRO 265 HG2 0.01 0.05 0.26 -0.04 2.03 2.31 1s95A1 PRO 265 HG3 0.10 -0.02 0.11 -0.04 2.03 2.18 1s95A1 PRO 265 HD2 -0.08 0.14 0.06 -0.04 3.68 3.76 1s95A1 PRO 265 HD3 -0.02 0.01 -0.25 -0.04 3.65 3.35 1s95A1 TYR 266 H 0.23 0.49 0.45 -0.55 8.29 8.91 1s95A1 TYR 266 HA -0.07 0.25 1.03 -0.75 4.56 5.03 1s95A1 TYR 266 HB2 0.07 -0.05 0.12 -0.04 3.06 3.15 1s95A1 TYR 266 HB3 -0.17 -0.05 -0.16 -0.04 2.98 2.56 1s95A1 TYR 266 HD2 -0.16 0.00 -0.09 -0.04 7.15 6.87 1s95A1 TYR 266 HE2 -0.08 0.05 -0.27 -0.04 6.85 6.51 1s95A1 ILE 267 H -0.09 0.68 0.38 -0.55 8.25 8.66 1s95A1 ILE 267 HA 0.05 0.24 0.88 -0.75 4.18 4.60 1s95A1 ILE 267 HB -0.03 -0.05 0.12 -0.04 1.89 1.89 1s95A1 ILE 267 HG12 -0.00 0.03 -0.28 -0.04 1.49 1.20 1s95A1 ILE 267 HG13 -0.04 -0.03 -0.20 -0.04 1.21 0.89 1s95A1 ILE 267 HG23 0.04 -0.02 -0.29 -0.04 0.93 0.63 1s95A1 ILE 267 HD13 0.10 0.05 -0.33 -0.04 0.88 0.66 1s95A1 PHE 268 H 0.16 0.67 0.27 -0.55 8.34 8.89 1s95A1 PHE 268 HA 0.11 0.23 0.94 -0.75 4.62 5.16 1s95A1 PHE 268 HB2 0.01 -0.01 0.14 -0.04 3.15 3.25 1s95A1 PHE 268 HB3 0.36 -0.05 -0.06 -0.04 3.06 3.26 1s95A1 PHE 268 HD2 -0.15 0.05 -0.14 -0.04 7.28 7.00 1s95A1 PHE 268 HE2 -0.02 0.02 -0.10 -0.04 7.38 7.24 1s95A1 PHE 268 HZ -0.18 0.04 -0.10 -0.04 7.32 7.04 1s95A1 ASN 269 H 0.12 0.87 0.16 -0.55 8.53 9.13 1s95A1 ASN 269 HA 0.12 0.05 0.32 -0.75 4.76 4.50 1s95A1 ASN 269 HB2 0.05 0.04 -0.10 -0.04 2.88 2.84 1s95A1 ASN 269 HB3 0.07 -0.06 0.13 -0.04 2.79 2.89 1s95A1 ASN 269 HD21 -0.01 0.42 -0.19 -0.04 7.03 7.20 1s95A1 ASN 269 HD22 0.02 -0.02 -0.29 -0.04 7.74 7.42 1s95A1 GLY 270 H 0.06 0.32 -0.08 -0.55 8.43 8.18 1s95A1 GLY 270 HA2 -1.05 0.07 0.35 -0.51 4.01 2.87 1s95A1 GLY 270 HA3 -0.51 0.09 0.31 -0.51 4.01 3.39 1s95A1 ASP 271 H -0.92 -0.00 0.19 -0.55 8.40 7.12 1s95A1 ASP 271 HA -0.59 -0.03 0.40 -0.75 4.63 3.65 1s95A1 ASP 271 HB2 -0.36 0.20 -0.34 -0.04 2.71 2.17 1s95A1 ASP 271 HB3 -0.98 -0.01 0.25 -0.04 2.70 1.92 1s95A1 PHE 272 H -1.08 0.11 -0.11 -0.55 8.34 6.71 1s95A1 PHE 272 HA -0.19 0.10 0.69 -0.75 4.62 4.47 1s95A1 PHE 272 HB2 -0.30 0.00 -0.12 -0.04 3.15 2.70 1s95A1 PHE 272 HB3 -0.19 0.03 -0.05 -0.04 3.06 2.80 1s95A1 PHE 272 HD2 -0.20 0.01 -0.12 -0.04 7.28 6.92 1s95A1 PHE 272 HE2 0.03 0.08 -0.17 -0.04 7.38 7.28 1s95A1 PHE 272 HZ 0.05 0.13 0.02 -0.04 7.32 7.48 1s95A1 VAL 273 H -0.28 0.07 -0.08 -0.55 8.24 7.40 1s95A1 VAL 273 HA -0.05 0.14 0.82 -0.75 4.13 4.28 1s95A1 VAL 273 HB -0.45 -0.13 0.08 -0.04 2.12 1.57 1s95A1 VAL 273 HG13 -0.62 0.02 -0.17 -0.04 0.97 0.17 1s95A1 VAL 273 HG23 -0.35 -0.00 -0.10 -0.04 0.95 0.46 1s95A1 ASP 274 H 0.12 0.04 0.02 -0.55 8.40 8.04 1s95A1 ASP 274 HA 0.21 -0.06 0.28 -0.75 4.63 4.30 1s95A1 ASP 274 HB2 0.11 0.34 0.33 -0.04 2.71 3.45 1s95A1 ASP 274 HB3 0.14 0.10 0.08 -0.04 2.70 2.98 1s95A1 ARG 275 H 0.12 0.69 0.29 -0.55 8.46 9.01 1s95A1 ARG 275 HA 0.01 0.04 0.47 -0.75 4.34 4.10 1s95A1 ARG 275 HB2 -0.15 0.20 0.17 -0.04 1.90 2.08 1s95A1 ARG 275 HB3 -0.20 -0.02 0.05 -0.04 1.80 1.59 1s95A1 ARG 275 HG2 -0.08 0.02 0.07 -0.04 1.67 1.65 1s95A1 ARG 275 HG3 -0.31 -0.03 -0.18 -0.04 1.67 1.10 1s95A1 ARG 275 HD2 -0.36 0.00 -0.04 -0.04 3.22 2.78 1s95A1 ARG 275 HD3 -0.33 0.01 -0.01 -0.04 3.22 2.85 1s95A1 GLY 276 H 0.10 0.67 0.07 -0.55 8.43 8.72 1s95A1 GLY 276 HA2 0.02 0.01 0.62 -0.51 4.01 4.15 1s95A1 GLY 276 HA3 0.12 0.35 0.32 -0.51 4.01 4.29 1s95A1 SER 277 H -0.19 0.26 0.14 -0.55 8.46 8.13 1s95A1 SER 277 HA 0.00 0.04 0.49 -0.75 4.49 4.27 1s95A1 SER 277 HB2 -0.56 0.13 -0.01 -0.04 3.95 3.47 1s95A1 SER 277 HB3 -0.27 0.03 0.13 -0.04 3.93 3.78 1s95A1 PHE 278 H 0.04 0.37 -0.29 -0.55 8.34 7.91 1s95A1 PHE 278 HA 0.00 0.23 0.81 -0.75 4.62 4.92 1s95A1 PHE 278 HB2 0.14 -0.10 0.19 -0.04 3.15 3.34 1s95A1 PHE 278 HB3 -0.02 -0.00 0.21 -0.04 3.06 3.21 1s95A1 PHE 278 HD2 0.09 0.04 0.10 -0.04 7.28 7.48 1s95A1 PHE 278 HE2 -0.16 0.06 0.01 -0.04 7.38 7.26 1s95A1 PHE 278 HZ -0.00 0.15 -0.01 -0.04 7.32 7.41 1s95A1 SER 279 H 0.07 0.29 -0.14 -0.55 8.46 8.14 1s95A1 SER 279 HA 0.09 0.07 0.46 -0.75 4.49 4.35 1s95A1 SER 279 HB2 0.29 0.05 0.04 -0.04 3.95 4.29 1s95A1 SER 279 HB3 0.03 -0.02 0.04 -0.04 3.93 3.94 1s95A1 VAL 280 H 0.04 0.17 -0.21 -0.55 8.24 7.69 1s95A1 VAL 280 HA 0.17 0.07 0.34 -0.75 4.13 3.95 1s95A1 VAL 280 HB -0.05 0.04 -0.00 -0.04 2.12 2.06 1s95A1 VAL 280 HG13 0.21 0.03 -0.15 -0.04 0.97 1.02 1s95A1 VAL 280 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.80 1s95A1 GLU 281 H -0.17 0.09 -0.42 -0.55 8.60 7.55 1s95A1 GLU 281 HA -1.06 0.09 0.36 -0.75 4.29 2.92 1s95A1 GLU 281 HB2 -0.45 0.08 0.10 -0.04 2.09 1.78 1s95A1 GLU 281 HB3 -1.63 0.04 -0.02 -0.04 1.99 0.33 1s95A1 GLU 281 HG2 -0.80 0.13 0.03 -0.04 2.34 1.67 1s95A1 GLU 281 HG3 -1.83 0.02 -0.01 -0.04 2.34 0.48 1s95A1 VAL 282 H 0.03 0.37 -0.15 -0.55 8.24 7.93 1s95A1 VAL 282 HA 0.23 0.08 0.32 -0.75 4.13 4.01 1s95A1 VAL 282 HB 0.06 0.04 0.18 -0.04 2.12 2.36 1s95A1 VAL 282 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 1s95A1 VAL 282 HG23 0.18 0.01 -0.15 -0.04 0.95 0.95 1s95A1 ILE 283 H -0.01 0.54 -0.16 -0.55 8.25 8.07 1s95A1 ILE 283 HA -0.31 0.02 0.12 -0.75 4.18 3.25 1s95A1 ILE 283 HB -0.15 -0.04 0.00 -0.04 1.89 1.66 1s95A1 ILE 283 HG12 0.13 -0.01 -0.07 -0.04 1.49 1.51 1s95A1 ILE 283 HG13 -0.97 0.02 -0.11 -0.04 1.21 0.11 1s95A1 ILE 283 HG23 0.11 0.03 0.01 -0.04 0.93 1.04 1s95A1 ILE 283 HD13 -0.50 -0.01 -0.05 -0.04 0.88 0.28 1s95A1 LEU 284 H 0.13 0.56 -0.14 -0.55 8.37 8.38 1s95A1 LEU 284 HA 0.24 0.03 0.46 -0.75 4.35 4.32 1s95A1 LEU 284 HB2 0.38 0.13 0.07 -0.04 1.64 2.18 1s95A1 LEU 284 HB3 0.32 -0.04 -0.01 -0.04 1.64 1.87 1s95A1 LEU 284 HG 0.47 -0.01 0.01 -0.04 1.64 2.07 1s95A1 LEU 284 HD13 0.40 -0.01 -0.05 -0.04 0.93 1.23 1s95A1 LEU 284 HD23 0.30 -0.00 -0.05 -0.04 0.89 1.09 1s95A1 THR 285 H 0.20 0.50 -0.26 -0.55 8.28 8.17 1s95A1 THR 285 HA 0.07 -0.01 0.54 -0.75 4.39 4.24 1s95A1 THR 285 HB 0.26 0.12 0.13 -0.04 4.32 4.79 1s95A1 THR 285 HG23 0.34 -0.02 -0.12 -0.04 1.22 1.37 1s95A1 LEU 286 H 0.00 0.66 -0.08 -0.55 8.37 8.41 1s95A1 LEU 286 HA 0.20 0.05 0.47 -0.75 4.35 4.32 1s95A1 LEU 286 HB2 -0.36 0.02 0.07 -0.04 1.64 1.34 1s95A1 LEU 286 HB3 -0.21 0.00 -0.07 -0.04 1.64 1.31 1s95A1 LEU 286 HG -0.21 0.12 -0.04 -0.04 1.64 1.47 1s95A1 LEU 286 HD13 -0.67 -0.03 -0.11 -0.04 0.93 0.08 1s95A1 LEU 286 HD23 -0.45 0.01 -0.08 -0.04 0.89 0.33 1s95A1 PHE 287 H -0.02 0.74 -0.01 -0.55 8.34 8.49 1s95A1 PHE 287 HA 0.09 0.06 0.34 -0.75 4.62 4.35 1s95A1 PHE 287 HB2 0.10 0.01 0.05 -0.04 3.15 3.26 1s95A1 PHE 287 HB3 0.04 0.01 -0.08 -0.04 3.06 2.99 1s95A1 PHE 287 HD2 0.11 -0.02 -0.13 -0.04 7.28 7.20 1s95A1 PHE 287 HE2 0.28 -0.01 -0.09 -0.04 7.38 7.51 1s95A1 PHE 287 HZ 0.62 -0.01 -0.11 -0.04 7.32 7.78 1s95A1 GLY 288 H 0.14 0.54 -0.31 -0.55 8.43 8.26 1s95A1 GLY 288 HA2 0.01 -0.04 0.46 -0.51 4.01 3.93 1s95A1 GLY 288 HA3 -0.04 0.04 0.27 -0.51 4.01 3.78 1s95A1 PHE 289 H -0.07 0.57 -0.23 -0.55 8.34 8.06 1s95A1 PHE 289 HA -0.29 -0.03 0.40 -0.75 4.62 3.96 1s95A1 PHE 289 HB2 -1.09 0.12 0.10 -0.04 3.15 2.23 1s95A1 PHE 289 HB3 -1.46 -0.02 -0.04 -0.04 3.06 1.50 1s95A1 PHE 289 HD2 -0.20 0.01 -0.05 -0.04 7.28 6.99 1s95A1 PHE 289 HE2 -0.12 -0.03 -0.05 -0.04 7.38 7.15 1s95A1 PHE 289 HZ -0.25 -0.03 -0.05 -0.04 7.32 6.95 1s95A1 LYS 290 H 0.17 0.49 -0.25 -0.55 8.42 8.28 1s95A1 LYS 290 HA 0.33 0.14 0.42 -0.75 4.32 4.45 1s95A1 LYS 290 HB2 0.37 0.04 0.06 -0.04 1.87 2.29 1s95A1 LYS 290 HB3 0.17 0.01 0.02 -0.04 1.79 1.95 1s95A1 LYS 290 HG2 0.31 0.07 -0.01 -0.04 1.46 1.78 1s95A1 LYS 290 HG3 0.22 -0.07 -0.00 -0.04 1.46 1.56 1s95A1 LYS 290 HD2 0.09 -0.06 -0.06 -0.04 1.69 1.62 1s95A1 LYS 290 HD3 0.15 0.00 0.16 -0.04 1.68 1.95 1s95A1 LYS 290 HE2 0.15 -0.11 0.10 -0.04 2.99 3.10 1s95A1 LYS 290 HE3 0.09 -0.02 0.04 -0.04 2.99 3.06 1s95A1 LEU 291 H 0.03 0.45 -0.22 -0.55 8.37 8.08 1s95A1 LEU 291 HA -0.03 0.07 0.42 -0.75 4.35 4.06 1s95A1 LEU 291 HB2 -0.08 0.05 0.12 -0.04 1.64 1.69 1s95A1 LEU 291 HB3 -0.10 -0.09 0.02 -0.04 1.64 1.44 1s95A1 LEU 291 HG -0.03 0.14 0.03 -0.04 1.64 1.74 1s95A1 LEU 291 HD13 -0.09 -0.01 0.01 -0.04 0.93 0.80 1s95A1 LEU 291 HD23 -0.08 -0.01 -0.18 -0.04 0.89 0.58 1s95A1 LEU 292 H -0.11 0.28 -0.37 -0.55 8.37 7.62 1s95A1 LEU 292 HA -0.24 0.05 0.43 -0.75 4.35 3.83 1s95A1 LEU 292 HB2 -0.31 -0.01 -0.03 -0.04 1.64 1.25 1s95A1 LEU 292 HB3 -0.45 0.08 0.06 -0.04 1.64 1.29 1s95A1 LEU 292 HG -1.57 0.01 -0.23 -0.04 1.64 -0.19 1s95A1 LEU 292 HD13 -0.28 -0.04 -0.14 -0.04 0.93 0.43 1s95A1 LEU 292 HD23 -0.26 -0.02 -0.18 -0.04 0.89 0.39 1s95A1 TYR 293 H 0.02 0.64 -0.20 -0.55 8.29 8.20 1s95A1 TYR 293 HA 0.09 0.11 0.74 -0.75 4.56 4.74 1s95A1 TYR 293 HB2 0.14 0.12 0.02 -0.04 3.06 3.30 1s95A1 TYR 293 HB3 0.16 -0.10 -0.05 -0.04 2.98 2.94 1s95A1 TYR 293 HD2 0.01 0.06 -0.11 -0.04 7.15 7.06 1s95A1 TYR 293 HE2 0.05 0.02 -0.07 -0.04 6.85 6.80 1s95A1 PRO 294 HA 0.11 0.23 0.42 -0.51 4.44 4.69 1s95A1 PRO 294 HB2 0.04 -0.03 0.04 -0.04 2.28 2.29 1s95A1 PRO 294 HB3 0.04 0.12 0.14 -0.04 2.02 2.28 1s95A1 PRO 294 HG2 0.06 -0.08 0.04 -0.04 2.03 2.01 1s95A1 PRO 294 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 1s95A1 PRO 294 HD2 0.09 0.06 -0.04 -0.04 3.68 3.75 1s95A1 PRO 294 HD3 0.02 0.28 -0.62 -0.04 3.65 3.28 1s95A1 ASP 295 H 0.17 0.03 -0.40 -0.55 8.40 7.66 1s95A1 ASP 295 HA 0.00 0.23 0.70 -0.75 4.63 4.82 1s95A1 ASP 295 HB2 0.01 -0.03 -0.01 -0.04 2.71 2.63 1s95A1 ASP 295 HB3 -0.14 -0.00 0.13 -0.04 2.70 2.64 1s95A1 HIS 296 H 0.16 0.41 -0.26 -0.55 8.41 8.18 1s95A1 HIS 296 HA 0.05 0.19 0.77 -0.75 4.63 4.88 1s95A1 HIS 296 HB2 0.06 -0.07 -0.14 -0.04 3.26 3.08 1s95A1 HIS 296 HB3 0.02 0.06 0.13 -0.04 3.20 3.36 1s95A1 HIS 296 HD2 0.03 0.06 0.10 -0.04 6.97 7.11 1s95A1 HIS 296 HE1 0.05 -0.04 -0.04 -0.04 7.75 7.68 1s95A1 PHE 297 H -0.10 0.34 -0.08 -0.55 8.34 7.95 1s95A1 PHE 297 HA 0.07 0.12 0.95 -0.75 4.62 5.01 1s95A1 PHE 297 HB2 0.19 -0.07 -0.17 -0.04 3.15 3.06 1s95A1 PHE 297 HB3 0.12 0.05 -0.06 -0.04 3.06 3.13 1s95A1 PHE 297 HD2 0.11 0.01 -0.17 -0.04 7.28 7.18 1s95A1 PHE 297 HE2 -0.06 -0.01 -0.06 -0.04 7.38 7.21 1s95A1 PHE 297 HZ -0.11 -0.06 -0.09 -0.04 7.32 7.02 1s95A1 HIS 298 H -0.21 0.63 0.27 -0.55 8.41 8.56 1s95A1 HIS 298 HA 0.08 0.20 0.89 -0.75 4.63 5.04 1s95A1 HIS 298 HB2 -0.01 -0.04 0.13 -0.04 3.26 3.31 1s95A1 HIS 298 HB3 0.04 0.00 -0.13 -0.04 3.20 3.07 1s95A1 HIS 298 HD2 0.05 0.05 -0.11 -0.04 6.97 6.91 1s95A1 HIS 298 HE1 -0.02 0.04 -0.20 -0.04 7.75 7.52 1s95A1 LEU 299 H 0.19 0.31 0.18 -0.55 8.37 8.51 1s95A1 LEU 299 HA 0.23 0.17 0.99 -0.75 4.35 4.98 1s95A1 LEU 299 HB2 0.23 0.05 0.07 -0.04 1.64 1.95 1s95A1 LEU 299 HB3 0.18 -0.05 -0.06 -0.04 1.64 1.67 1s95A1 LEU 299 HG 0.17 0.04 -0.32 -0.04 1.64 1.49 1s95A1 LEU 299 HD13 0.24 -0.00 -0.22 -0.04 0.93 0.90 1s95A1 LEU 299 HD23 -0.20 0.01 -0.12 -0.04 0.89 0.54 1s95A1 LEU 300 H 0.33 0.49 0.27 -0.55 8.37 8.91 1s95A1 LEU 300 HA 0.16 0.33 0.78 -0.75 4.35 4.87 1s95A1 LEU 300 HB2 0.10 -0.13 -0.13 -0.04 1.64 1.43 1s95A1 LEU 300 HB3 0.08 0.10 -0.22 -0.04 1.64 1.56 1s95A1 LEU 300 HG 0.13 -0.07 -0.36 -0.04 1.64 1.30 1s95A1 LEU 300 HD13 0.04 0.01 -0.31 -0.04 0.93 0.63 1s95A1 LEU 300 HD23 0.10 0.04 -0.42 -0.04 0.89 0.57 1s95A1 ARG 301 H 0.08 0.88 0.21 -0.55 8.46 9.09 1s95A1 ARG 301 HA -0.06 -0.14 0.51 -0.75 4.34 3.88 1s95A1 ARG 301 HB2 0.07 0.22 0.08 -0.04 1.90 2.23 1s95A1 ARG 301 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.81 1s95A1 ARG 301 HG2 -0.11 0.01 -0.03 -0.04 1.67 1.50 1s95A1 ARG 301 HG3 -0.04 -0.14 0.15 -0.04 1.67 1.60 1s95A1 ARG 301 HD2 0.06 0.25 0.06 -0.04 3.22 3.54 1s95A1 ARG 301 HD3 0.02 -0.08 -0.01 -0.04 3.22 3.10 1s95A1 GLY 302 H -0.46 -0.05 0.33 -0.55 8.43 7.69 1s95A1 GLY 302 HA2 -0.59 0.38 0.99 -0.51 4.01 4.28 1s95A1 GLY 302 HA3 -0.92 -0.26 0.51 -0.51 4.01 2.83 1s95A1 ASN 303 H -0.62 0.32 0.23 -0.55 8.53 7.91 1s95A1 ASN 303 HA -0.31 0.19 0.33 -0.75 4.76 4.22 1s95A1 ASN 303 HB2 -1.18 -0.06 0.09 -0.04 2.88 1.69 1s95A1 ASN 303 HB3 -1.36 0.26 0.07 -0.04 2.79 1.72 1s95A1 ASN 303 HD21 -0.42 0.02 0.01 -0.04 7.03 6.60 1s95A1 ASN 303 HD22 -2.20 -0.03 -0.03 -0.04 7.74 5.44 1s95A1 HIS 304 H -0.28 -0.02 -0.29 -0.55 8.41 7.28 1s95A1 HIS 304 HA -0.00 0.16 0.78 -0.75 4.63 4.82 1s95A1 HIS 304 HB2 -0.20 -0.09 0.12 -0.04 3.26 3.06 1s95A1 HIS 304 HB3 -0.04 0.01 0.08 -0.04 3.20 3.21 1s95A1 HIS 304 HD2 -0.02 0.01 -0.02 -0.04 6.97 6.89 1s95A1 HIS 304 HE1 -0.28 0.00 0.01 -0.04 7.75 7.45 1s95A1 GLU 305 H -0.28 0.40 -0.31 -0.55 8.60 7.86 1s95A1 GLU 305 HA -0.41 0.10 0.90 -0.75 4.29 4.12 1s95A1 GLU 305 HB2 -0.33 0.09 0.28 -0.04 2.09 2.08 1s95A1 GLU 305 HB3 -0.53 0.12 0.24 -0.04 1.99 1.79 1s95A1 GLU 305 HG2 -0.52 0.14 0.08 -0.04 2.34 2.00 1s95A1 GLU 305 HG3 -1.31 0.02 0.06 -0.04 2.34 1.07 1s95A1 THR 306 H 0.11 0.20 -0.65 -0.55 8.28 7.40 1s95A1 THR 306 HA 0.20 0.29 0.71 -0.75 4.39 4.84 1s95A1 THR 306 HB 0.15 -0.12 0.13 -0.04 4.32 4.44 1s95A1 THR 306 HG23 0.08 0.05 -0.21 -0.04 1.22 1.09 1s95A1 ASP 307 H 0.18 0.27 0.15 -0.55 8.40 8.45 1s95A1 ASP 307 HA 0.34 0.05 0.23 -0.75 4.63 4.50 1s95A1 ASP 307 HB2 0.14 0.02 0.15 -0.04 2.71 2.98 1s95A1 ASP 307 HB3 0.18 0.03 -0.03 -0.04 2.70 2.84 1s95A1 ASN 308 H 0.15 0.18 0.00 -0.55 8.53 8.32 1s95A1 ASN 308 HA 0.11 0.08 0.30 -0.75 4.76 4.50 1s95A1 ASN 308 HB2 0.15 0.03 0.08 -0.04 2.88 3.09 1s95A1 ASN 308 HB3 0.11 0.07 0.01 -0.04 2.79 2.94 1s95A1 ASN 308 HD21 0.04 0.03 0.00 -0.04 7.03 7.05 1s95A1 ASN 308 HD22 0.05 0.06 -0.00 -0.04 7.74 7.80 1s95A1 MET 309 H 0.18 0.12 -0.39 -0.55 8.47 7.83 1s95A1 MET 309 HA 0.34 0.15 0.63 -0.75 4.52 4.89 1s95A1 MET 309 HB2 0.04 0.06 0.14 -0.04 2.15 2.36 1s95A1 MET 309 HB3 -0.11 -0.05 0.06 -0.04 2.03 1.89 1s95A1 MET 309 HG2 0.23 -0.11 -0.04 -0.04 2.63 2.67 1s95A1 MET 309 HG3 -0.14 0.34 0.01 -0.04 2.56 2.73 1s95A1 MET 309 HE3 0.40 0.01 -0.11 -0.04 2.10 2.36 1s95A1 ASN 310 H 0.27 0.54 0.03 -0.55 8.53 8.82 1s95A1 ASN 310 HA 0.34 -0.10 0.39 -0.75 4.76 4.64 1s95A1 ASN 310 HB2 0.44 0.14 0.10 -0.04 2.88 3.52 1s95A1 ASN 310 HB3 0.42 -0.21 0.01 -0.04 2.79 2.98 1s95A1 ASN 310 HD21 0.24 0.41 0.16 -0.04 7.03 7.80 1s95A1 ASN 310 HD22 0.36 -0.21 -0.03 -0.04 7.74 7.82 1s95A1 GLN 311 H 0.13 0.56 -0.33 -0.55 8.47 8.29 1s95A1 GLN 311 HA -0.06 -0.03 0.37 -0.75 4.36 3.89 1s95A1 GLN 311 HB2 0.06 0.02 0.06 -0.04 2.15 2.24 1s95A1 GLN 311 HB3 0.04 0.12 0.03 -0.04 2.02 2.16 1s95A1 GLN 311 HG2 -0.02 0.00 -0.12 -0.04 2.40 2.22 1s95A1 GLN 311 HG3 -0.02 -0.04 0.04 -0.04 2.39 2.33 1s95A1 GLN 311 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1s95A1 GLN 311 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1s95A1 ILE 312 H 0.00 0.26 -0.30 -0.55 8.25 7.67 1s95A1 ILE 312 HA -0.11 0.30 1.32 -0.75 4.18 4.94 1s95A1 ILE 312 HB -0.35 -0.06 0.15 -0.04 1.89 1.58 1s95A1 ILE 312 HG12 -0.27 0.12 0.19 -0.04 1.49 1.49 1s95A1 ILE 312 HG13 -1.74 -0.02 -0.11 -0.04 1.21 -0.70 1s95A1 ILE 312 HG23 -0.10 0.02 -0.07 -0.04 0.93 0.74 1s95A1 ILE 312 HD13 -0.22 0.00 0.02 -0.04 0.88 0.64 1s95A1 TYR 313 H 0.13 0.56 0.16 -0.55 8.29 8.60 1s95A1 TYR 313 HA 0.08 0.22 0.77 -0.75 4.56 4.88 1s95A1 TYR 313 HB2 0.28 0.09 0.15 -0.04 3.06 3.54 1s95A1 TYR 313 HB3 0.13 -0.08 0.22 -0.04 2.98 3.22 1s95A1 TYR 313 HD2 0.14 0.00 0.10 -0.04 7.15 7.35 1s95A1 TYR 313 HE2 0.11 0.04 -0.01 -0.04 6.85 6.95 1s95A1 GLY 314 H 0.12 0.24 -0.32 -0.55 8.43 7.92 1s95A1 GLY 314 HA2 0.11 0.21 -0.20 -0.51 4.01 3.63 1s95A1 GLY 314 HA3 0.15 0.14 0.54 -0.51 4.01 4.34 1s95A1 PHE 315 H 0.30 0.16 -0.03 -0.55 8.34 8.22 1s95A1 PHE 315 HA 0.00 0.03 0.22 -0.75 4.62 4.12 1s95A1 PHE 315 HB2 0.13 -0.07 0.07 -0.04 3.15 3.25 1s95A1 PHE 315 HB3 0.17 0.05 0.11 -0.04 3.06 3.35 1s95A1 PHE 315 HD2 0.19 -0.03 -0.08 -0.04 7.28 7.32 1s95A1 PHE 315 HE2 -0.21 0.02 -0.19 -0.04 7.38 6.96 1s95A1 PHE 315 HZ -1.55 0.06 -0.09 -0.04 7.32 5.70 1s95A1 GLU 316 H -0.00 0.45 -0.00 -0.55 8.60 8.50 1s95A1 GLU 316 HA -0.79 0.02 0.36 -0.75 4.29 3.12 1s95A1 GLU 316 HB2 -0.55 -0.04 -0.16 -0.04 2.09 1.30 1s95A1 GLU 316 HB3 -0.26 0.10 0.04 -0.04 1.99 1.83 1s95A1 GLU 316 HG2 -0.43 0.00 -0.17 -0.04 2.34 1.70 1s95A1 GLU 316 HG3 -1.61 -0.05 -0.02 -0.04 2.34 0.63 1s95A1 GLY 317 H -0.09 0.12 -0.28 -0.55 8.43 7.63 1s95A1 GLY 317 HA2 -0.08 0.02 0.32 -0.51 4.01 3.76 1s95A1 GLY 317 HA3 0.00 0.38 0.33 -0.51 4.01 4.21 1s95A1 GLU 318 H -0.16 0.41 -0.27 -0.55 8.60 8.03 1s95A1 GLU 318 HA -1.09 0.10 0.36 -0.75 4.29 2.91 1s95A1 GLU 318 HB2 -0.27 0.03 0.04 -0.04 2.09 1.85 1s95A1 GLU 318 HB3 -0.25 0.02 0.09 -0.04 1.99 1.80 1s95A1 GLU 318 HG2 -0.40 -0.01 -0.16 -0.04 2.34 1.73 1s95A1 GLU 318 HG3 -1.15 0.12 0.03 -0.04 2.34 1.30 1s95A1 VAL 319 H -0.40 0.60 -0.08 -0.55 8.24 7.81 1s95A1 VAL 319 HA -0.10 0.02 0.39 -0.75 4.13 3.67 1s95A1 VAL 319 HB -0.26 0.11 0.11 -0.04 2.12 2.05 1s95A1 VAL 319 HG13 0.22 0.00 -0.18 -0.04 0.97 0.98 1s95A1 VAL 319 HG23 -1.04 0.05 -0.02 -0.04 0.95 -0.10 1s95A1 LYS 320 H -0.16 0.62 -0.17 -0.55 8.42 8.15 1s95A1 LYS 320 HA 0.01 -0.12 0.12 -0.75 4.32 3.57 1s95A1 LYS 320 HB2 -0.08 0.13 0.04 -0.04 1.87 1.93 1s95A1 LYS 320 HB3 -0.03 -0.00 -0.07 -0.04 1.79 1.65 1s95A1 LYS 320 HG2 -0.01 -0.17 -0.11 -0.04 1.46 1.13 1s95A1 LYS 320 HG3 -0.09 0.02 -0.07 -0.04 1.46 1.28 1s95A1 LYS 320 HD2 -0.13 0.01 -0.17 -0.04 1.69 1.36 1s95A1 LYS 320 HD3 -0.04 0.03 -0.05 -0.04 1.68 1.57 1s95A1 LYS 320 HE2 -0.00 -0.10 0.01 -0.04 2.99 2.86 1s95A1 LYS 320 HE3 -0.11 -0.02 -0.03 -0.04 2.99 2.78 1s95A1 ALA 321 H -0.14 0.27 -0.45 -0.55 8.40 7.53 1s95A1 ALA 321 HA -0.02 0.06 0.49 -0.75 4.34 4.12 1s95A1 ALA 321 HB3 -0.04 0.00 0.10 -0.04 1.41 1.43 1s95A1 LYS 322 H -0.18 0.31 -0.12 -0.55 8.42 7.88 1s95A1 LYS 322 HA -0.21 0.11 0.45 -0.75 4.32 3.92 1s95A1 LYS 322 HB2 -0.26 -0.03 0.11 -0.04 1.87 1.65 1s95A1 LYS 322 HB3 -0.48 -0.07 0.03 -0.04 1.79 1.23 1s95A1 LYS 322 HG2 -0.17 0.04 -0.03 -0.04 1.46 1.25 1s95A1 LYS 322 HG3 -0.30 0.06 0.02 -0.04 1.46 1.20 1s95A1 LYS 322 HD2 -0.20 -0.14 -0.05 -0.04 1.69 1.26 1s95A1 LYS 322 HD3 -0.15 -0.02 -0.04 -0.04 1.68 1.44 1s95A1 LYS 322 HE2 -0.06 0.09 -0.02 -0.04 2.99 2.96 1s95A1 LYS 322 HE3 -0.32 0.01 0.01 -0.04 2.99 2.65 1s95A1 TYR 323 H -0.01 0.50 -0.18 -0.55 8.29 8.05 1s95A1 TYR 323 HA 0.01 0.11 0.75 -0.75 4.56 4.68 1s95A1 TYR 323 HB2 0.06 0.09 0.16 -0.04 3.06 3.33 1s95A1 TYR 323 HB3 0.06 -0.18 0.19 -0.04 2.98 3.00 1s95A1 TYR 323 HD2 0.07 -0.04 0.01 -0.04 7.15 7.15 1s95A1 TYR 323 HE2 0.12 -0.03 -0.06 -0.04 6.85 6.83 1s95A1 THR 324 H 0.21 0.07 0.19 -0.55 8.28 8.20 1s95A1 THR 324 HA 0.06 0.38 0.83 -0.75 4.39 4.90 1s95A1 THR 324 HB 0.05 -0.06 0.15 -0.04 4.32 4.42 1s95A1 THR 324 HG23 0.07 0.05 -0.20 -0.04 1.22 1.10 1s95A1 ALA 325 H 0.05 0.26 0.18 -0.55 8.40 8.34 1s95A1 ALA 325 HA 0.09 0.10 0.32 -0.75 4.34 4.09 1s95A1 ALA 325 HB3 0.06 0.04 0.10 -0.04 1.41 1.57 1s95A1 GLN 326 H 0.06 0.10 -0.21 -0.55 8.47 7.87 1s95A1 GLN 326 HA 0.06 0.12 0.28 -0.75 4.36 4.07 1s95A1 GLN 326 HB2 0.04 0.03 0.06 -0.04 2.15 2.24 1s95A1 GLN 326 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 1s95A1 GLN 326 HG2 0.02 0.05 -0.03 -0.04 2.40 2.40 1s95A1 GLN 326 HG3 0.03 -0.01 -0.10 -0.04 2.39 2.27 1s95A1 GLN 326 HE21 0.03 0.05 -0.02 -0.04 6.97 6.99 1s95A1 GLN 326 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 1s95A1 MET 327 H 0.09 0.11 -0.25 -0.55 8.47 7.86 1s95A1 MET 327 HA 0.01 0.08 0.41 -0.75 4.52 4.27 1s95A1 MET 327 HB2 0.04 -0.04 0.11 -0.04 2.15 2.22 1s95A1 MET 327 HB3 0.17 0.10 0.06 -0.04 2.03 2.32 1s95A1 MET 327 HG2 -0.21 0.04 -0.05 -0.04 2.63 2.37 1s95A1 MET 327 HG3 -0.01 -0.03 -0.10 -0.04 2.56 2.37 1s95A1 MET 327 HE3 -0.44 0.03 0.02 -0.04 2.10 1.67 1s95A1 TYR 328 H 0.23 0.36 -0.28 -0.55 8.29 8.04 1s95A1 TYR 328 HA 0.18 -0.01 0.44 -0.75 4.56 4.41 1s95A1 TYR 328 HB2 -0.04 -0.01 0.05 -0.04 3.06 3.02 1s95A1 TYR 328 HB3 0.02 0.23 0.13 -0.04 2.98 3.32 1s95A1 TYR 328 HD2 -0.10 0.03 -0.09 -0.04 7.15 6.96 1s95A1 TYR 328 HE2 0.18 -0.01 -0.12 -0.04 6.85 6.86 1s95A1 GLU 329 H 0.08 0.39 -0.21 -0.55 8.60 8.30 1s95A1 GLU 329 HA -0.18 -0.01 0.32 -0.75 4.29 3.66 1s95A1 GLU 329 HB2 0.01 0.12 0.14 -0.04 2.09 2.33 1s95A1 GLU 329 HB3 -0.01 -0.00 0.03 -0.04 1.99 1.97 1s95A1 GLU 329 HG2 0.11 0.16 0.05 -0.04 2.34 2.61 1s95A1 GLU 329 HG3 0.06 -0.02 -0.01 -0.04 2.34 2.33 1s95A1 LEU 330 H -0.03 0.42 -0.19 -0.55 8.37 8.01 1s95A1 LEU 330 HA -0.07 0.05 0.44 -0.75 4.35 4.01 1s95A1 LEU 330 HB2 -0.03 -0.02 0.08 -0.04 1.64 1.63 1s95A1 LEU 330 HB3 -0.14 0.09 0.15 -0.04 1.64 1.70 1s95A1 LEU 330 HG -0.27 -0.00 -0.20 -0.04 1.64 1.13 1s95A1 LEU 330 HD13 -0.13 0.00 -0.07 -0.04 0.93 0.69 1s95A1 LEU 330 HD23 -0.17 -0.01 -0.02 -0.04 0.89 0.66 1s95A1 PHE 331 H -0.02 0.56 -0.06 -0.55 8.34 8.26 1s95A1 PHE 331 HA -0.17 0.02 0.30 -0.75 4.62 4.01 1s95A1 PHE 331 HB2 -0.16 0.08 0.17 -0.04 3.15 3.20 1s95A1 PHE 331 HB3 -0.36 -0.07 -0.05 -0.04 3.06 2.53 1s95A1 PHE 331 HD2 0.10 0.02 -0.12 -0.04 7.28 7.24 1s95A1 PHE 331 HE2 0.17 -0.01 -0.11 -0.04 7.38 7.38 1s95A1 PHE 331 HZ 0.21 -0.00 -0.06 -0.04 7.32 7.43 1s95A1 SER 332 H -0.30 0.57 -0.30 -0.55 8.46 7.88 1s95A1 SER 332 HA -0.14 -0.04 0.20 -0.75 4.49 3.74 1s95A1 SER 332 HB2 -0.43 -0.08 0.01 -0.04 3.95 3.40 1s95A1 SER 332 HB3 -0.23 0.17 0.12 -0.04 3.93 3.95 1s95A1 GLU 333 H -0.09 0.49 -0.11 -0.55 8.60 8.34 1s95A1 GLU 333 HA -0.01 0.03 0.50 -0.75 4.29 4.06 1s95A1 GLU 333 HB2 -0.02 0.06 0.11 -0.04 2.09 2.21 1s95A1 GLU 333 HB3 0.05 -0.01 0.03 -0.04 1.99 2.03 1s95A1 GLU 333 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.28 1s95A1 GLU 333 HG3 -0.04 -0.04 0.04 -0.04 2.34 2.26 1s95A1 VAL 334 H -0.05 0.40 -0.35 -0.55 8.24 7.69 1s95A1 VAL 334 HA 0.15 0.10 0.55 -0.75 4.13 4.17 1s95A1 VAL 334 HB -0.01 0.05 0.15 -0.04 2.12 2.26 1s95A1 VAL 334 HG13 -0.23 -0.02 -0.17 -0.04 0.97 0.51 1s95A1 VAL 334 HG23 -0.16 0.03 -0.03 -0.04 0.95 0.75 1s95A1 PHE 335 H 0.10 0.56 0.02 -0.55 8.34 8.47 1s95A1 PHE 335 HA 0.26 -0.04 0.36 -0.75 4.62 4.44 1s95A1 PHE 335 HB2 0.13 0.16 0.14 -0.04 3.15 3.54 1s95A1 PHE 335 HB3 0.13 0.13 0.08 -0.04 3.06 3.36 1s95A1 PHE 335 HD2 0.33 0.01 -0.14 -0.04 7.28 7.43 1s95A1 PHE 335 HE2 0.24 -0.05 -0.07 -0.04 7.38 7.45 1s95A1 PHE 335 HZ -0.38 -0.10 -0.07 -0.04 7.32 6.73 1s95A1 GLU 336 H 0.12 0.28 -0.39 -0.55 8.60 8.06 1s95A1 GLU 336 HA -0.03 0.10 0.43 -0.75 4.29 4.04 1s95A1 GLU 336 HB2 -0.23 0.18 0.01 -0.04 2.09 2.02 1s95A1 GLU 336 HB3 -0.40 -0.16 -0.04 -0.04 1.99 1.35 1s95A1 GLU 336 HG2 -0.04 0.08 -0.09 -0.04 2.34 2.25 1s95A1 GLU 336 HG3 0.02 0.25 0.03 -0.04 2.34 2.59 1s95A1 TRP 337 H 0.20 0.33 -0.47 -0.55 7.97 7.48 1s95A1 TRP 337 HA 0.06 0.14 0.74 -0.75 4.62 4.80 1s95A1 TRP 337 HB2 0.03 0.08 0.08 -0.04 3.23 3.38 1s95A1 TRP 337 HB3 0.03 -0.04 -0.14 -0.04 3.23 3.03 1s95A1 TRP 337 HD1 -0.01 0.08 0.06 -0.04 7.22 7.31 1s95A1 TRP 337 HE1 -0.00 -0.09 -0.02 -0.04 10.20 10.05 1s95A1 TRP 337 HE3 0.03 0.13 0.02 -0.04 7.59 7.73 1s95A1 TRP 337 HZ2 0.01 -0.07 0.01 -0.04 7.44 7.34 1s95A1 TRP 337 HZ3 0.02 0.01 0.06 -0.04 7.13 7.19 1s95A1 TRP 337 HH2 0.01 -0.07 0.04 -0.04 7.19 7.14 1s95A1 LEU 338 H 0.25 0.38 -0.21 -0.55 8.37 8.24 1s95A1 LEU 338 HA 0.24 0.02 0.46 -0.75 4.35 4.32 1s95A1 LEU 338 HB2 0.18 0.12 0.20 -0.04 1.64 2.10 1s95A1 LEU 338 HB3 0.20 -0.03 -0.00 -0.04 1.64 1.77 1s95A1 LEU 338 HG 0.38 0.05 0.03 -0.04 1.64 2.05 1s95A1 LEU 338 HD13 0.32 -0.06 0.01 -0.04 0.93 1.16 1s95A1 LEU 338 HD23 0.38 -0.01 -0.12 -0.04 0.89 1.09 1s95A1 PRO 339 HA 0.13 0.09 0.64 -0.51 4.44 4.79 1s95A1 PRO 339 HB2 0.11 -0.11 0.10 -0.04 2.28 2.33 1s95A1 PRO 339 HB3 0.11 0.21 0.16 -0.04 2.02 2.46 1s95A1 PRO 339 HG2 0.14 -0.07 0.14 -0.04 2.03 2.21 1s95A1 PRO 339 HG3 0.14 0.16 0.12 -0.04 2.03 2.41 1s95A1 PRO 339 HD2 0.18 0.24 0.38 -0.04 3.68 4.44 1s95A1 PRO 339 HD3 0.19 0.19 0.33 -0.04 3.65 4.31 1s95A1 LEU 340 H 0.08 0.51 0.41 -0.55 8.37 8.84 1s95A1 LEU 340 HA 0.05 0.11 0.90 -0.75 4.35 4.66 1s95A1 LEU 340 HB2 0.07 0.05 0.09 -0.04 1.64 1.82 1s95A1 LEU 340 HB3 0.06 -0.10 0.11 -0.04 1.64 1.66 1s95A1 LEU 340 HG 0.07 0.09 0.05 -0.04 1.64 1.81 1s95A1 LEU 340 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 1s95A1 LEU 340 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 1s95A1 ALA 341 H 0.07 0.42 0.33 -0.55 8.40 8.67 1s95A1 ALA 341 HA 0.04 0.22 0.62 -0.75 4.34 4.47 1s95A1 ALA 341 HB3 0.06 -0.02 0.01 -0.04 1.41 1.42 1s95A1 GLN 342 H 0.01 0.60 0.38 -0.55 8.47 8.91 1s95A1 GLN 342 HA -0.01 0.30 1.07 -0.75 4.36 4.96 1s95A1 GLN 342 HB2 -0.02 0.00 -0.23 -0.04 2.15 1.86 1s95A1 GLN 342 HB3 -0.04 -0.05 -0.01 -0.04 2.02 1.88 1s95A1 GLN 342 HG2 -0.12 -0.05 -0.33 -0.04 2.40 1.86 1s95A1 GLN 342 HG3 -0.12 0.10 -0.11 -0.04 2.39 2.23 1s95A1 GLN 342 HE21 -1.38 0.04 -0.20 -0.04 6.97 5.38 1s95A1 GLN 342 HE22 -0.45 -0.04 -0.23 -0.04 7.69 6.93 1s95A1 CYS 343 H -0.03 0.71 0.39 -0.55 8.50 9.02 1s95A1 CYS 343 HA -0.03 0.38 1.18 -0.75 4.58 5.35 1s95A1 CYS 343 HB2 0.01 -0.02 -0.10 -0.04 2.97 2.82 1s95A1 CYS 343 HB3 -0.01 -0.04 0.09 -0.04 2.97 2.97 1s95A1 ILE 344 H -0.06 0.82 0.35 -0.55 8.25 8.81 1s95A1 ILE 344 HA -0.06 0.24 0.85 -0.75 4.18 4.46 1s95A1 ILE 344 HB -0.07 -0.04 0.17 -0.04 1.89 1.91 1s95A1 ILE 344 HG12 -0.08 0.07 -0.11 -0.04 1.49 1.34 1s95A1 ILE 344 HG13 -0.06 0.03 -0.15 -0.04 1.21 0.99 1s95A1 ILE 344 HG23 -0.04 0.00 -0.19 -0.04 0.93 0.66 1s95A1 ILE 344 HD13 -0.09 -0.01 -0.35 -0.04 0.88 0.39 1s95A1 ASN 345 H -0.03 0.80 0.41 -0.55 8.53 9.16 1s95A1 ASN 345 HA -0.02 0.02 0.38 -0.75 4.76 4.39 1s95A1 ASN 345 HB2 -0.02 0.10 -0.20 -0.04 2.88 2.72 1s95A1 ASN 345 HB3 -0.01 0.04 0.22 -0.04 2.79 3.01 1s95A1 ASN 345 HD21 -0.01 0.37 0.14 -0.04 7.03 7.49 1s95A1 ASN 345 HD22 -0.00 0.06 0.04 -0.04 7.74 7.79 1s95A1 GLY 346 H -0.02 0.07 -0.42 -0.55 8.43 7.51 1s95A1 GLY 346 HA2 -0.02 -0.04 0.19 -0.51 4.01 3.63 1s95A1 GLY 346 HA3 -0.01 0.06 0.37 -0.51 4.01 3.92 1s95A1 LYS 347 H -0.03 0.35 -0.36 -0.55 8.42 7.82 1s95A1 LYS 347 HA -0.02 0.28 1.15 -0.75 4.32 4.98 1s95A1 LYS 347 HB2 -0.01 0.04 0.02 -0.04 1.87 1.88 1s95A1 LYS 347 HB3 0.01 -0.12 0.05 -0.04 1.79 1.69 1s95A1 LYS 347 HG2 -0.00 0.21 -0.29 -0.04 1.46 1.33 1s95A1 LYS 347 HG3 0.01 -0.08 -0.02 -0.04 1.46 1.33 1s95A1 LYS 347 HD2 0.02 -0.14 -0.01 -0.04 1.69 1.52 1s95A1 LYS 347 HD3 0.00 0.26 0.23 -0.04 1.68 2.13 1s95A1 LYS 347 HE2 0.00 -0.10 0.00 -0.04 2.99 2.86 1s95A1 LYS 347 HE3 0.01 -0.10 0.00 -0.04 2.99 2.86 1s95A1 VAL 348 H -0.09 0.36 0.24 -0.55 8.24 8.20 1s95A1 VAL 348 HA -0.34 0.36 1.09 -0.75 4.13 4.49 1s95A1 VAL 348 HB -0.18 -0.09 0.13 -0.04 2.12 1.94 1s95A1 VAL 348 HG13 -0.52 0.02 -0.21 -0.04 0.97 0.22 1s95A1 VAL 348 HG23 -0.33 0.02 -0.10 -0.04 0.95 0.49 1s95A1 LEU 349 H -0.12 0.51 0.33 -0.55 8.37 8.55 1s95A1 LEU 349 HA -0.02 0.20 0.98 -0.75 4.35 4.75 1s95A1 LEU 349 HB2 0.08 -0.02 -0.09 -0.04 1.64 1.57 1s95A1 LEU 349 HB3 0.08 -0.01 0.07 -0.04 1.64 1.74 1s95A1 LEU 349 HG 0.05 0.06 -0.28 -0.04 1.64 1.42 1s95A1 LEU 349 HD13 0.07 0.03 -0.16 -0.04 0.93 0.82 1s95A1 LEU 349 HD23 0.27 -0.02 -0.17 -0.04 0.89 0.94 1s95A1 ILE 350 H -0.01 0.63 0.39 -0.55 8.25 8.71 1s95A1 ILE 350 HA -0.02 0.42 1.07 -0.75 4.18 4.91 1s95A1 ILE 350 HB -0.02 -0.06 0.15 -0.04 1.89 1.93 1s95A1 ILE 350 HG12 -0.03 0.01 -0.16 -0.04 1.49 1.27 1s95A1 ILE 350 HG13 -0.07 -0.10 -0.52 -0.04 1.21 0.49 1s95A1 ILE 350 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.70 1s95A1 ILE 350 HD13 -0.04 -0.01 -0.19 -0.04 0.88 0.59 1s95A1 MET 351 H -0.02 0.65 0.37 -0.55 8.47 8.93 1s95A1 MET 351 HA 0.01 0.14 0.57 -0.75 4.52 4.48 1s95A1 MET 351 HB2 -0.03 0.15 0.26 -0.04 2.15 2.49 1s95A1 MET 351 HB3 -0.03 -0.07 -0.14 -0.04 2.03 1.74 1s95A1 MET 351 HG2 -0.11 -0.04 -0.59 -0.04 2.63 1.84 1s95A1 MET 351 HG3 -0.18 0.12 -0.02 -0.04 2.56 2.43 1s95A1 MET 351 HE3 -0.15 -0.01 -0.30 -0.04 2.10 1.60 1s95A1 HIS 352 H 0.03 0.28 0.18 -0.55 8.41 8.36 1s95A1 HIS 352 HA -0.07 0.06 0.25 -0.75 4.63 4.12 1s95A1 HIS 352 HB2 -0.15 0.09 -0.01 -0.04 3.26 3.16 1s95A1 HIS 352 HB3 -0.20 0.06 0.31 -0.04 3.20 3.33 1s95A1 HIS 352 HD2 -0.53 0.36 0.08 -0.04 6.97 6.84 1s95A1 HIS 352 HE1 -0.07 -0.10 0.04 -0.04 7.75 7.58 1s95A1 GLY 353 H -0.14 0.71 0.24 -0.55 8.43 8.69 1s95A1 GLY 353 HA2 -0.46 0.08 0.47 -0.51 4.01 3.59 1s95A1 GLY 353 HA3 -0.32 -0.13 -0.15 -0.51 4.01 2.89 1s95A1 GLY 354 H -0.20 0.30 0.09 -0.55 8.43 8.08 1s95A1 GLY 354 HA2 -0.15 0.05 0.02 -0.51 4.01 3.41 1s95A1 GLY 354 HA3 0.00 0.01 0.43 -0.51 4.01 3.94 1s95A1 LEU 355 H -1.28 0.09 -0.07 -0.55 8.37 6.56 1s95A1 LEU 355 HA -1.36 0.17 0.43 -0.75 4.35 2.83 1s95A1 LEU 355 HB2 -1.51 0.00 -0.07 -0.04 1.64 0.02 1s95A1 LEU 355 HB3 -0.69 -0.11 0.06 -0.04 1.64 0.86 1s95A1 LEU 355 HG -0.60 0.00 -0.15 -0.04 1.64 0.85 1s95A1 LEU 355 HD13 -0.19 0.01 -0.10 -0.04 0.93 0.61 1s95A1 LEU 355 HD23 -1.08 0.03 -0.20 -0.04 0.89 -0.40 1s95A1 PHE 356 H -0.30 0.16 0.04 -0.55 8.34 7.69 1s95A1 PHE 356 HA -0.10 0.11 0.30 -0.75 4.62 4.18 1s95A1 PHE 356 HB2 -0.07 0.15 0.05 -0.04 3.15 3.24 1s95A1 PHE 356 HB3 -0.04 -0.11 -0.00 -0.04 3.06 2.88 1s95A1 PHE 356 HD2 -0.18 -0.06 -0.04 -0.04 7.28 6.96 1s95A1 PHE 356 HE2 -0.22 0.07 -0.08 -0.04 7.38 7.11 1s95A1 PHE 356 HZ -0.06 0.07 -0.11 -0.04 7.32 7.17 1s95A1 SER 357 H 0.13 0.10 0.07 -0.55 8.46 8.22 1s95A1 SER 357 HA 0.08 0.13 0.36 -0.75 4.49 4.30 1s95A1 SER 357 HB2 0.06 0.00 0.02 -0.04 3.95 3.99 1s95A1 SER 357 HB3 0.07 0.00 0.02 -0.04 3.93 3.98 1s95A1 GLU 358 H 0.13 0.06 -0.34 -0.55 8.60 7.90 1s95A1 GLU 358 HA 0.06 0.17 0.75 -0.75 4.29 4.52 1s95A1 GLU 358 HB2 0.04 -0.04 -0.11 -0.04 2.09 1.94 1s95A1 GLU 358 HB3 0.03 0.10 0.00 -0.04 1.99 2.08 1s95A1 GLU 358 HG2 0.05 0.15 -0.49 -0.04 2.34 2.00 1s95A1 GLU 358 HG3 0.04 -0.09 -0.19 -0.04 2.34 2.06 1s95A1 ASP 359 H 0.05 0.12 0.08 -0.55 8.40 8.10 1s95A1 ASP 359 HA 0.09 0.08 0.49 -0.75 4.63 4.54 1s95A1 ASP 359 HB2 0.04 0.02 0.02 -0.04 2.71 2.75 1s95A1 ASP 359 HB3 0.05 0.03 0.06 -0.04 2.70 2.80 1s95A1 GLY 360 H 0.07 0.15 0.13 -0.55 8.43 8.24 1s95A1 GLY 360 HA2 0.00 0.05 0.21 -0.51 4.01 3.77 1s95A1 GLY 360 HA3 -0.00 0.12 0.32 -0.51 4.01 3.94 1s95A1 VAL 361 H 0.04 0.07 -0.05 -0.55 8.24 7.74 1s95A1 VAL 361 HA -0.14 0.11 0.64 -0.75 4.13 3.98 1s95A1 VAL 361 HB -0.40 -0.02 0.03 -0.04 2.12 1.70 1s95A1 VAL 361 HG13 -0.87 0.00 -0.17 -0.04 0.97 -0.11 1s95A1 VAL 361 HG23 -0.37 0.01 -0.14 -0.04 0.95 0.41 1s95A1 THR 362 H -0.08 0.09 0.17 -0.55 8.28 7.91 1s95A1 THR 362 HA -0.11 0.35 0.93 -0.75 4.39 4.81 1s95A1 THR 362 HB -0.08 0.00 0.15 -0.04 4.32 4.36 1s95A1 THR 362 HG23 -0.07 0.08 -0.19 -0.04 1.22 1.00 1s95A1 LEU 363 H -0.07 0.29 0.12 -0.55 8.37 8.17 1s95A1 LEU 363 HA 0.07 0.10 0.46 -0.75 4.35 4.23 1s95A1 LEU 363 HB2 -0.02 -0.01 0.11 -0.04 1.64 1.68 1s95A1 LEU 363 HB3 0.01 0.05 -0.02 -0.04 1.64 1.63 1s95A1 LEU 363 HG -0.06 0.00 0.06 -0.04 1.64 1.60 1s95A1 LEU 363 HD13 -0.02 0.04 -0.02 -0.04 0.93 0.89 1s95A1 LEU 363 HD23 0.10 0.00 -0.08 -0.04 0.89 0.87 1s95A1 ASP 364 H -0.02 0.13 -0.13 -0.55 8.40 7.83 1s95A1 ASP 364 HA -0.00 0.11 0.39 -0.75 4.63 4.38 1s95A1 ASP 364 HB2 -0.02 0.05 0.08 -0.04 2.71 2.77 1s95A1 ASP 364 HB3 -0.02 -0.05 0.01 -0.04 2.70 2.60 1s95A1 ASP 365 H -0.03 0.02 -0.31 -0.55 8.40 7.54 1s95A1 ASP 365 HA -0.02 0.08 0.42 -0.75 4.63 4.35 1s95A1 ASP 365 HB2 -0.10 0.15 0.11 -0.04 2.71 2.84 1s95A1 ASP 365 HB3 -0.08 0.00 -0.05 -0.04 2.70 2.53 1s95A1 ILE 366 H 0.00 0.41 -0.17 -0.55 8.25 7.95 1s95A1 ILE 366 HA 0.04 -0.01 0.34 -0.75 4.18 3.79 1s95A1 ILE 366 HB 0.07 0.10 0.12 -0.04 1.89 2.14 1s95A1 ILE 366 HG12 0.14 -0.03 -0.09 -0.04 1.49 1.46 1s95A1 ILE 366 HG13 0.02 0.07 -0.07 -0.04 1.21 1.19 1s95A1 ILE 366 HG23 0.10 -0.00 -0.24 -0.04 0.93 0.74 1s95A1 ILE 366 HD13 0.30 -0.01 -0.17 -0.04 0.88 0.96 1s95A1 ARG 367 H 0.03 0.52 -0.12 -0.55 8.46 8.34 1s95A1 ARG 367 HA 0.05 -0.12 0.37 -0.75 4.34 3.89 1s95A1 ARG 367 HB2 0.02 0.12 0.12 -0.04 1.90 2.12 1s95A1 ARG 367 HB3 0.03 -0.01 0.04 -0.04 1.80 1.81 1s95A1 ARG 367 HG2 0.03 -0.01 0.07 -0.04 1.67 1.73 1s95A1 ARG 367 HG3 0.02 0.10 -0.00 -0.04 1.67 1.75 1s95A1 ARG 367 HD2 0.02 0.01 0.02 -0.04 3.22 3.22 1s95A1 ARG 367 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1s95A1 LYS 368 H 0.02 0.26 -0.49 -0.55 8.42 7.65 1s95A1 LYS 368 HA 0.03 0.11 0.56 -0.75 4.32 4.27 1s95A1 LYS 368 HB2 0.01 0.05 0.12 -0.04 1.87 2.01 1s95A1 LYS 368 HB3 0.01 -0.09 0.11 -0.04 1.79 1.79 1s95A1 LYS 368 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1s95A1 LYS 368 HG3 0.02 0.00 -0.03 -0.04 1.46 1.41 1s95A1 LYS 368 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 1s95A1 LYS 368 HD3 0.00 -0.05 -0.01 -0.04 1.68 1.58 1s95A1 LYS 368 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1s95A1 LYS 368 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1s95A1 ILE 369 H 0.04 0.42 -0.33 -0.55 8.25 7.83 1s95A1 ILE 369 HA 0.02 -0.08 0.47 -0.75 4.18 3.83 1s95A1 ILE 369 HB 0.05 0.12 0.10 -0.04 1.89 2.12 1s95A1 ILE 369 HG12 0.03 0.21 0.16 -0.04 1.49 1.84 1s95A1 ILE 369 HG13 0.06 -0.09 -0.04 -0.04 1.21 1.10 1s95A1 ILE 369 HG23 0.04 -0.04 -0.31 -0.04 0.93 0.58 1s95A1 ILE 369 HD13 0.01 -0.06 -0.07 -0.04 0.88 0.73 1s95A1 GLU 370 H 0.02 0.06 0.16 -0.55 8.60 8.30 1s95A1 GLU 370 HA 0.03 0.12 0.63 -0.75 4.29 4.32 1s95A1 GLU 370 HB2 0.00 -0.06 0.22 -0.04 2.09 2.21 1s95A1 GLU 370 HB3 -0.01 -0.00 0.09 -0.04 1.99 2.03 1s95A1 GLU 370 HG2 0.04 0.03 0.05 -0.04 2.34 2.42 1s95A1 GLU 370 HG3 0.03 0.13 0.08 -0.04 2.34 2.53 1s95A1 ARG 371 H -0.01 0.28 0.16 -0.55 8.46 8.34 1s95A1 ARG 371 HA -0.03 0.03 0.29 -0.75 4.34 3.87 1s95A1 ARG 371 HB2 -0.00 0.02 0.10 -0.04 1.90 1.98 1s95A1 ARG 371 HB3 0.03 -0.05 -0.00 -0.04 1.80 1.74 1s95A1 ARG 371 HG2 0.05 -0.09 0.06 -0.04 1.67 1.66 1s95A1 ARG 371 HG3 -0.08 0.25 -0.21 -0.04 1.67 1.59 1s95A1 ARG 371 HD2 0.09 0.14 -0.05 -0.04 3.22 3.37 1s95A1 ARG 371 HD3 0.12 -0.17 0.04 -0.04 3.22 3.16 1s95A1 ASN 372 H -0.33 -0.02 -0.18 -0.55 8.53 7.46 1s95A1 ASN 372 HA -0.66 0.34 0.43 -0.75 4.76 4.11 1s95A1 ASN 372 HB2 -1.36 -0.05 0.03 -0.04 2.88 1.46 1s95A1 ASN 372 HB3 -2.61 0.10 0.01 -0.04 2.79 0.25 1s95A1 ASN 372 HD21 -0.02 -0.05 0.04 -0.04 7.03 6.96 1s95A1 ASN 372 HD22 -0.21 -0.01 0.05 -0.04 7.74 7.53 1s95A1 ARG 373 H -0.18 0.69 0.39 -0.55 8.46 8.81 1s95A1 ARG 373 HA -0.09 -0.02 0.61 -0.75 4.34 4.08 1s95A1 ARG 373 HB2 -0.03 -0.06 0.02 -0.04 1.90 1.78 1s95A1 ARG 373 HB3 -0.08 0.07 -0.33 -0.04 1.80 1.42 1s95A1 ARG 373 HG2 -0.08 -0.01 -0.55 -0.04 1.67 0.99 1s95A1 ARG 373 HG3 -0.03 0.01 -0.61 -0.04 1.67 1.00 1s95A1 ARG 373 HD2 -0.03 -0.05 -0.12 -0.04 3.22 2.98 1s95A1 ARG 373 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 1s95A1 GLN 374 H -0.00 0.05 0.12 -0.55 8.47 8.10 1s95A1 GLN 374 HA 0.05 0.15 0.82 -0.75 4.36 4.64 1s95A1 GLN 374 HB2 0.04 0.01 0.10 -0.04 2.15 2.26 1s95A1 GLN 374 HB3 0.07 -0.03 0.11 -0.04 2.02 2.13 1s95A1 GLN 374 HG2 0.03 0.01 0.05 -0.04 2.40 2.45 1s95A1 GLN 374 HG3 0.06 -0.05 0.06 -0.04 2.39 2.41 1s95A1 GLN 374 HE21 0.10 0.08 -0.03 -0.04 6.97 7.08 1s95A1 GLN 374 HE22 0.03 0.02 -0.19 -0.04 7.69 7.52 1s95A1 PRO 375 HA 0.05 0.10 0.22 -0.51 4.44 4.30 1s95A1 PRO 375 HB2 0.15 0.07 -0.10 -0.04 2.28 2.37 1s95A1 PRO 375 HB3 0.14 0.05 -0.10 -0.04 2.02 2.07 1s95A1 PRO 375 HG2 0.25 -0.06 0.03 -0.04 2.03 2.21 1s95A1 PRO 375 HG3 0.15 0.11 0.02 -0.04 2.03 2.26 1s95A1 PRO 375 HD2 0.11 -0.11 0.22 -0.04 3.68 3.85 1s95A1 PRO 375 HD3 0.08 0.29 0.24 -0.04 3.65 4.22 1s95A1 PRO 376 HA 0.01 0.10 0.54 -0.51 4.44 4.58 1s95A1 PRO 376 HB2 0.01 -0.02 0.13 -0.04 2.28 2.36 1s95A1 PRO 376 HB3 0.02 0.07 0.14 -0.04 2.02 2.20 1s95A1 PRO 376 HG2 0.04 -0.09 -0.16 -0.04 2.03 1.77 1s95A1 PRO 376 HG3 0.03 0.01 0.03 -0.04 2.03 2.07 1s95A1 PRO 376 HD2 0.06 -0.01 0.05 -0.04 3.68 3.74 1s95A1 PRO 376 HD3 0.03 0.25 0.10 -0.04 3.65 3.99 1s95A1 ASP 377 H -0.01 0.12 0.16 -0.55 8.40 8.13 1s95A1 ASP 377 HA -0.07 0.12 0.42 -0.75 4.63 4.34 1s95A1 ASP 377 HB2 -0.02 -0.03 0.09 -0.04 2.71 2.70 1s95A1 ASP 377 HB3 -0.05 0.02 0.05 -0.04 2.70 2.68 1s95A1 SER 378 H -0.00 0.19 -0.14 -0.55 8.46 7.96 1s95A1 SER 378 HA 0.01 0.09 0.39 -0.75 4.49 4.22 1s95A1 SER 378 HB2 0.01 -0.07 0.10 -0.04 3.95 3.96 1s95A1 SER 378 HB3 -0.01 0.12 -0.14 -0.04 3.93 3.86 1s95A1 GLY 379 H 0.05 0.10 0.10 -0.55 8.43 8.13 1s95A1 GLY 379 HA2 0.06 0.07 0.31 -0.51 4.01 3.93 1s95A1 GLY 379 HA3 0.04 0.28 0.90 -0.51 4.01 4.72 1s95A1 PRO 380 HA 0.42 0.00 0.31 -0.51 4.44 4.66 1s95A1 PRO 380 HB2 0.06 0.09 0.01 -0.04 2.28 2.40 1s95A1 PRO 380 HB3 -0.03 0.08 -0.02 -0.04 2.02 2.01 1s95A1 PRO 380 HG2 -0.06 0.12 0.03 -0.04 2.03 2.08 1s95A1 PRO 380 HG3 -0.10 0.01 0.03 -0.04 2.03 1.93 1s95A1 PRO 380 HD2 0.03 0.19 0.17 -0.04 3.68 4.03 1s95A1 PRO 380 HD3 0.03 0.10 0.18 -0.04 3.65 3.92 1s95A1 MET 381 H 0.09 0.14 -0.22 -0.55 8.47 7.93 1s95A1 MET 381 HA 0.11 0.14 0.35 -0.75 4.52 4.36 1s95A1 MET 381 HB2 0.06 0.04 0.01 -0.04 2.15 2.21 1s95A1 MET 381 HB3 0.06 -0.05 0.01 -0.04 2.03 2.01 1s95A1 MET 381 HG2 0.08 -0.04 -0.27 -0.04 2.63 2.35 1s95A1 MET 381 HG3 0.06 0.04 -0.01 -0.04 2.56 2.61 1s95A1 MET 381 HE3 0.01 0.05 -0.04 -0.04 2.10 2.08 1s95A1 CYS 382 H 0.10 0.07 -0.34 -0.55 8.50 7.77 1s95A1 CYS 382 HA 0.23 0.10 0.44 -0.75 4.58 4.59 1s95A1 CYS 382 HB2 0.06 0.35 -0.16 -0.04 2.97 3.18 1s95A1 CYS 382 HB3 0.07 -0.06 -0.15 -0.04 2.97 2.80 1s95A1 ASP 383 H 0.12 0.43 -0.18 -0.55 8.40 8.22 1s95A1 ASP 383 HA 0.07 -0.08 0.34 -0.75 4.63 4.21 1s95A1 ASP 383 HB2 0.03 0.09 0.00 -0.04 2.71 2.79 1s95A1 ASP 383 HB3 -0.25 0.44 -0.08 -0.04 2.70 2.78 1s95A1 LEU 384 H 0.03 0.60 -0.08 -0.55 8.37 8.38 1s95A1 LEU 384 HA -0.24 0.26 0.47 -0.75 4.35 4.08 1s95A1 LEU 384 HB2 0.05 0.10 0.14 -0.04 1.64 1.89 1s95A1 LEU 384 HB3 -0.00 0.04 0.06 -0.04 1.64 1.69 1s95A1 LEU 384 HG 0.11 -0.04 0.04 -0.04 1.64 1.71 1s95A1 LEU 384 HD13 0.17 -0.02 -0.09 -0.04 0.93 0.95 1s95A1 LEU 384 HD23 -0.01 0.05 -0.00 -0.04 0.89 0.88 1s95A1 LEU 385 H 0.04 0.37 -0.53 -0.55 8.37 7.71 1s95A1 LEU 385 HA -0.13 0.04 0.80 -0.75 4.35 4.31 1s95A1 LEU 385 HB2 0.11 0.13 0.05 -0.04 1.64 1.88 1s95A1 LEU 385 HB3 -0.29 -0.21 -0.03 -0.04 1.64 1.08 1s95A1 LEU 385 HG 0.03 0.15 -0.03 -0.04 1.64 1.75 1s95A1 LEU 385 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 1s95A1 LEU 385 HD23 -0.08 -0.06 -0.23 -0.04 0.89 0.48 1s95A1 TRP 386 H 0.06 0.23 -0.02 -0.55 7.97 7.69 1s95A1 TRP 386 HA -0.20 0.15 0.86 -0.75 4.62 4.67 1s95A1 TRP 386 HB2 0.00 0.10 -0.11 -0.04 3.23 3.18 1s95A1 TRP 386 HB3 0.06 -0.01 -0.21 -0.04 3.23 3.03 1s95A1 TRP 386 HD1 -0.01 0.10 -0.06 -0.04 7.22 7.21 1s95A1 TRP 386 HE1 0.00 -0.02 -0.05 -0.04 10.20 10.10 1s95A1 TRP 386 HE3 0.18 0.02 -0.01 -0.04 7.59 7.74 1s95A1 TRP 386 HZ2 -0.01 -0.05 -0.04 -0.04 7.44 7.30 1s95A1 TRP 386 HZ3 0.09 -0.01 -0.01 -0.04 7.13 7.17 1s95A1 TRP 386 HH2 0.03 -0.04 -0.04 -0.04 7.19 7.10 1s95A1 SER 387 H 0.06 0.33 0.14 -0.55 8.46 8.44 1s95A1 SER 387 HA 0.23 0.05 0.39 -0.75 4.49 4.40 1s95A1 SER 387 HB2 0.31 0.06 0.02 -0.04 3.95 4.30 1s95A1 SER 387 HB3 0.07 -0.20 0.11 -0.04 3.93 3.87 1s95A1 ASP 388 H 0.19 0.36 0.35 -0.55 8.40 8.75 1s95A1 ASP 388 HA 0.09 0.34 0.80 -0.75 4.63 5.10 1s95A1 ASP 388 HB2 0.00 -0.16 -0.00 -0.04 2.71 2.51 1s95A1 ASP 388 HB3 -0.06 0.13 -0.02 -0.04 2.70 2.70 1s95A1 PRO 389 HA -1.25 0.25 0.70 -0.51 4.44 3.62 1s95A1 PRO 389 HB2 -0.62 -0.02 -0.12 -0.04 2.28 1.47 1s95A1 PRO 389 HB3 -0.84 -0.01 0.02 -0.04 2.02 1.15 1s95A1 PRO 389 HG2 -0.26 -0.01 0.02 -0.04 2.03 1.74 1s95A1 PRO 389 HG3 -0.26 0.07 -0.04 -0.04 2.03 1.75 1s95A1 PRO 389 HD2 -0.13 0.13 0.20 -0.04 3.68 3.84 1s95A1 PRO 389 HD3 -0.11 0.23 0.09 -0.04 3.65 3.82 1s95A1 GLN 390 H -0.16 0.58 0.15 -0.55 8.47 8.50 1s95A1 GLN 390 HA -0.07 0.17 0.68 -0.75 4.36 4.39 1s95A1 GLN 390 HB2 -0.02 -0.05 0.01 -0.04 2.15 2.04 1s95A1 GLN 390 HB3 -0.05 0.00 -0.10 -0.04 2.02 1.83 1s95A1 GLN 390 HG2 -0.04 -0.09 -0.56 -0.04 2.40 1.67 1s95A1 GLN 390 HG3 -0.01 0.15 -0.39 -0.04 2.39 2.11 1s95A1 GLN 390 HE21 0.01 -0.02 -0.60 -0.04 6.97 6.32 1s95A1 GLN 390 HE22 0.01 0.41 -0.50 -0.04 7.69 7.57 1s95A1 PRO 391 HA 0.08 0.04 0.50 -0.51 4.44 4.55 1s95A1 PRO 391 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.24 1s95A1 PRO 391 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 1s95A1 PRO 391 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 1s95A1 PRO 391 HG3 -0.03 0.07 0.07 -0.04 2.03 2.11 1s95A1 PRO 391 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 1s95A1 PRO 391 HD3 -0.04 0.19 0.16 -0.04 3.65 3.92 1s95A1 GLN 392 H -0.01 0.10 -0.13 -0.55 8.47 7.88 1s95A1 GLN 392 HA -0.01 0.10 0.64 -0.75 4.36 4.33 1s95A1 GLN 392 HB2 -0.01 -0.01 0.09 -0.04 2.15 2.17 1s95A1 GLN 392 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.99 1s95A1 GLN 392 HG2 -0.00 0.15 -0.33 -0.04 2.40 2.17 1s95A1 GLN 392 HG3 -0.00 0.01 -0.07 -0.04 2.39 2.29 1s95A1 GLN 392 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 1s95A1 GLN 392 HE22 -0.00 0.03 -0.07 -0.04 7.69 7.61 1s95A1 ASN 393 H -0.01 0.09 0.17 -0.55 8.53 8.23 1s95A1 ASN 393 HA -0.04 -0.12 0.35 -0.75 4.76 4.20 1s95A1 ASN 393 HB2 -0.01 0.05 0.13 -0.04 2.88 3.01 1s95A1 ASN 393 HB3 -0.00 -0.00 0.08 -0.04 2.79 2.82 1s95A1 ASN 393 HD21 -0.01 0.05 0.04 -0.04 7.03 7.07 1s95A1 ASN 393 HD22 -0.01 0.03 0.06 -0.04 7.74 7.78 1s95A1 GLY 394 H 0.01 -0.09 0.18 -0.55 8.43 7.99 1s95A1 GLY 394 HA2 0.04 -0.01 0.31 -0.51 4.01 3.84 1s95A1 GLY 394 HA3 0.02 0.20 0.59 -0.51 4.01 4.31 1s95A1 ARG 395 H 0.04 0.17 0.21 -0.55 8.46 8.33 1s95A1 ARG 395 HA 0.08 0.34 1.00 -0.75 4.34 5.00 1s95A1 ARG 395 HB2 0.06 -0.06 0.04 -0.04 1.90 1.90 1s95A1 ARG 395 HB3 0.08 0.09 0.13 -0.04 1.80 2.06 1s95A1 ARG 395 HG2 0.14 0.04 -0.01 -0.04 1.67 1.80 1s95A1 ARG 395 HG3 0.08 -0.19 -0.24 -0.04 1.67 1.28 1s95A1 ARG 395 HD2 0.07 0.01 -0.04 -0.04 3.22 3.22 1s95A1 ARG 395 HD3 0.09 -0.02 -0.03 -0.04 3.22 3.21 1s95A1 SER 396 H 0.06 0.55 0.28 -0.55 8.46 8.80 1s95A1 SER 396 HA 0.03 0.11 0.72 -0.75 4.49 4.59 1s95A1 SER 396 HB2 0.02 -0.03 -0.03 -0.04 3.95 3.86 1s95A1 SER 396 HB3 0.02 0.04 0.07 -0.04 3.93 4.01 1s95A1 ILE 397 H 0.02 0.11 0.10 -0.55 8.25 7.94 1s95A1 ILE 397 HA 0.02 0.06 0.55 -0.75 4.18 4.06 1s95A1 ILE 397 HB 0.01 -0.02 0.13 -0.04 1.89 1.97 1s95A1 ILE 397 HG12 0.01 0.09 -0.01 -0.04 1.49 1.53 1s95A1 ILE 397 HG13 0.01 -0.01 0.06 -0.04 1.21 1.23 1s95A1 ILE 397 HG23 0.01 0.02 -0.16 -0.04 0.93 0.76 1s95A1 ILE 397 HD13 0.00 0.00 -0.01 -0.04 0.88 0.83 1s95A1 SER 398 H 0.03 0.23 0.09 -0.55 8.46 8.26 1s95A1 SER 398 HA 0.05 0.09 0.42 -0.75 4.49 4.30 1s95A1 SER 398 HB2 0.08 0.07 -0.61 -0.04 3.95 3.45 1s95A1 SER 398 HB3 0.03 -0.14 -0.17 -0.04 3.93 3.61 1s95A1 LYS 399 H 0.04 0.21 0.10 -0.55 8.42 8.22 1s95A1 LYS 399 HA 0.02 0.12 0.48 -0.75 4.32 4.18 1s95A1 LYS 399 HB2 0.03 0.01 0.05 -0.04 1.87 1.92 1s95A1 LYS 399 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 1s95A1 LYS 399 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1s95A1 LYS 399 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1s95A1 LYS 399 HD2 -0.01 0.02 0.00 -0.04 1.69 1.67 1s95A1 LYS 399 HD3 -0.01 0.00 0.01 -0.04 1.68 1.63 1s95A1 LYS 399 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.92 1s95A1 LYS 399 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1s95A1 ARG 400 H 0.08 0.00 -0.40 -0.55 8.46 7.59 1s95A1 ARG 400 HA 0.09 0.18 0.59 -0.75 4.34 4.44 1s95A1 ARG 400 HB2 0.20 0.05 -0.04 -0.04 1.90 2.07 1s95A1 ARG 400 HB3 0.28 0.01 0.06 -0.04 1.80 2.11 1s95A1 ARG 400 HG2 0.17 0.01 -0.08 -0.04 1.67 1.73 1s95A1 ARG 400 HG3 0.16 -0.11 -0.04 -0.04 1.67 1.64 1s95A1 ARG 400 HD2 0.69 0.15 0.01 -0.04 3.22 4.03 1s95A1 ARG 400 HD3 0.52 -0.06 0.01 -0.04 3.22 3.64 1s95A1 GLY 401 H 0.01 0.26 -0.41 -0.55 8.43 7.74 1s95A1 GLY 401 HA2 -0.03 0.02 0.22 -0.51 4.01 3.72 1s95A1 GLY 401 HA3 -0.05 0.12 0.41 -0.51 4.01 3.97 1s95A1 VAL 402 H -0.07 0.11 -0.34 -0.55 8.24 7.39 1s95A1 VAL 402 HA -0.14 0.12 0.57 -0.75 4.13 3.93 1s95A1 VAL 402 HB -0.41 0.12 -0.11 -0.04 2.12 1.67 1s95A1 VAL 402 HG13 -1.04 0.02 -0.22 -0.04 0.97 -0.31 1s95A1 VAL 402 HG23 -0.42 0.03 -0.05 -0.04 0.95 0.47 1s95A1 SER 403 H -0.05 0.18 0.11 -0.55 8.46 8.15 1s95A1 SER 403 HA 0.04 -0.05 0.26 -0.75 4.49 4.00 1s95A1 SER 403 HB2 0.14 0.01 -0.26 -0.04 3.95 3.79 1s95A1 SER 403 HB3 0.20 0.30 -0.24 -0.04 3.93 4.15 1s95A1 CYS 404 H 0.13 0.27 0.18 -0.55 8.50 8.52 1s95A1 CYS 404 HA 0.08 0.14 0.85 -0.75 4.58 4.89 1s95A1 CYS 404 HB2 0.09 0.15 0.05 -0.04 2.97 3.22 1s95A1 CYS 404 HB3 0.08 -0.07 -0.28 -0.04 2.97 2.66 1s95A1 GLN 405 H 0.08 0.50 0.12 -0.55 8.47 8.62 1s95A1 GLN 405 HA 0.07 0.55 0.91 -0.75 4.36 5.13 1s95A1 GLN 405 HB2 0.02 -0.11 0.01 -0.04 2.15 2.03 1s95A1 GLN 405 HB3 -0.04 0.05 -0.11 -0.04 2.02 1.88 1s95A1 GLN 405 HG2 0.01 0.06 -0.05 -0.04 2.40 2.37 1s95A1 GLN 405 HG3 0.04 -0.09 -0.12 -0.04 2.39 2.17 1s95A1 GLN 405 HE21 0.00 -0.05 -0.05 -0.04 6.97 6.84 1s95A1 GLN 405 HE22 0.02 0.51 -0.04 -0.04 7.69 8.14 1s95A1 PHE 406 H -0.24 0.54 0.22 -0.55 8.34 8.30 1s95A1 PHE 406 HA 0.04 0.19 0.95 -0.75 4.62 5.05 1s95A1 PHE 406 HB2 0.04 -0.04 -0.07 -0.04 3.15 3.04 1s95A1 PHE 406 HB3 0.02 0.04 -0.26 -0.04 3.06 2.82 1s95A1 PHE 406 HD2 0.07 0.05 -0.28 -0.04 7.28 7.08 1s95A1 PHE 406 HE2 0.01 0.10 -0.30 -0.04 7.38 7.14 1s95A1 PHE 406 HZ -0.08 0.17 -0.11 -0.04 7.32 7.27 1s95A1 GLY 407 H 0.11 0.47 0.25 -0.55 8.43 8.72 1s95A1 GLY 407 HA2 -0.06 0.44 0.58 -0.51 4.01 4.46 1s95A1 GLY 407 HA3 -0.05 0.09 0.32 -0.51 4.01 3.86 1s95A1 PRO 408 HA -0.78 0.11 0.34 -0.51 4.44 3.60 1s95A1 PRO 408 HB2 -0.13 0.03 -0.03 -0.04 2.28 2.12 1s95A1 PRO 408 HB3 -0.19 0.00 0.10 -0.04 2.02 1.89 1s95A1 PRO 408 HG2 -0.11 0.07 0.10 -0.04 2.03 2.05 1s95A1 PRO 408 HG3 -0.19 0.02 0.16 -0.04 2.03 1.97 1s95A1 PRO 408 HD2 -0.13 -0.05 -0.18 -0.04 3.68 3.28 1s95A1 PRO 408 HD3 -0.21 0.40 -0.05 -0.04 3.65 3.76 1s95A1 ASP 409 H -0.07 0.08 -0.17 -0.55 8.40 7.69 1s95A1 ASP 409 HA 0.01 0.15 0.48 -0.75 4.63 4.52 1s95A1 ASP 409 HB2 0.01 0.08 0.07 -0.04 2.71 2.83 1s95A1 ASP 409 HB3 -0.01 0.06 0.09 -0.04 2.70 2.80 1s95A1 VAL 410 H 0.05 0.08 -0.20 -0.55 8.24 7.62 1s95A1 VAL 410 HA 0.10 0.04 0.44 -0.75 4.13 3.95 1s95A1 VAL 410 HB 0.23 0.22 0.04 -0.04 2.12 2.58 1s95A1 VAL 410 HG13 0.08 0.02 -0.20 -0.04 0.97 0.82 1s95A1 VAL 410 HG23 0.11 -0.03 -0.03 -0.04 0.95 0.97 1s95A1 THR 411 H 0.15 0.38 -0.21 -0.55 8.28 8.04 1s95A1 THR 411 HA 0.19 0.02 0.36 -0.75 4.39 4.20 1s95A1 THR 411 HB 0.20 0.06 0.09 -0.04 4.32 4.63 1s95A1 THR 411 HG23 0.27 0.01 -0.17 -0.04 1.22 1.28 1s95A1 LYS 412 H 0.08 0.62 -0.11 -0.55 8.42 8.46 1s95A1 LYS 412 HA 0.10 0.07 0.33 -0.75 4.32 4.07 1s95A1 LYS 412 HB2 0.04 0.08 0.15 -0.04 1.87 2.11 1s95A1 LYS 412 HB3 0.05 0.03 0.21 -0.04 1.79 2.04 1s95A1 LYS 412 HG2 0.04 -0.02 -0.17 -0.04 1.46 1.27 1s95A1 LYS 412 HG3 0.05 0.03 0.03 -0.04 1.46 1.53 1s95A1 LYS 412 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 1s95A1 LYS 412 HD3 0.02 -0.07 0.00 -0.04 1.68 1.59 1s95A1 LYS 412 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1s95A1 LYS 412 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1s95A1 ALA 413 H 0.09 0.62 -0.10 -0.55 8.40 8.46 1s95A1 ALA 413 HA 0.05 0.01 0.40 -0.75 4.34 4.05 1s95A1 ALA 413 HB3 0.08 -0.00 0.11 -0.04 1.41 1.55 1s95A1 PHE 414 H 0.24 0.49 -0.27 -0.55 8.34 8.25 1s95A1 PHE 414 HA 0.04 -0.03 0.35 -0.75 4.62 4.22 1s95A1 PHE 414 HB2 0.07 -0.07 0.09 -0.04 3.15 3.20 1s95A1 PHE 414 HB3 0.06 0.15 0.13 -0.04 3.06 3.35 1s95A1 PHE 414 HD2 0.09 0.00 -0.15 -0.04 7.28 7.18 1s95A1 PHE 414 HE2 0.08 -0.00 -0.21 -0.04 7.38 7.21 1s95A1 PHE 414 HZ 0.14 -0.03 -0.19 -0.04 7.32 7.19 1s95A1 LEU 415 H 0.21 0.60 -0.07 -0.55 8.37 8.57 1s95A1 LEU 415 HA 0.01 -0.02 0.36 -0.75 4.35 3.94 1s95A1 LEU 415 HB2 0.10 0.04 0.03 -0.04 1.64 1.77 1s95A1 LEU 415 HB3 0.09 0.23 -0.17 -0.04 1.64 1.75 1s95A1 LEU 415 HG 0.25 0.10 -0.04 -0.04 1.64 1.92 1s95A1 LEU 415 HD13 0.17 0.05 -0.18 -0.04 0.93 0.93 1s95A1 LEU 415 HD23 0.21 -0.04 -0.34 -0.04 0.89 0.68 1s95A1 GLU 416 H 0.03 0.63 -0.08 -0.55 8.60 8.63 1s95A1 GLU 416 HA -0.01 0.05 0.51 -0.75 4.29 4.09 1s95A1 GLU 416 HB2 0.01 0.00 0.18 -0.04 2.09 2.24 1s95A1 GLU 416 HB3 -0.00 0.00 0.04 -0.04 1.99 1.98 1s95A1 GLU 416 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 1s95A1 GLU 416 HG3 0.03 0.11 0.09 -0.04 2.34 2.53 1s95A1 GLU 417 H -0.08 0.47 -0.20 -0.55 8.60 8.24 1s95A1 GLU 417 HA -0.06 0.03 0.23 -0.75 4.29 3.73 1s95A1 GLU 417 HB2 -0.16 0.09 0.09 -0.04 2.09 2.07 1s95A1 GLU 417 HB3 -0.09 -0.09 0.06 -0.04 1.99 1.83 1s95A1 GLU 417 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.23 1s95A1 GLU 417 HG3 -0.02 0.36 0.13 -0.04 2.34 2.76 1s95A1 ASN 418 H -0.21 0.34 -0.43 -0.55 8.53 7.68 1s95A1 ASN 418 HA -0.15 0.08 0.84 -0.75 4.76 4.78 1s95A1 ASN 418 HB2 -0.48 0.18 0.07 -0.04 2.88 2.61 1s95A1 ASN 418 HB3 -0.23 -0.07 0.10 -0.04 2.79 2.55 1s95A1 ASN 418 HD21 -0.66 0.14 0.08 -0.04 7.03 6.55 1s95A1 ASN 418 HD22 -1.20 0.56 0.11 -0.04 7.74 7.17 1s95A1 ASN 419 H -0.07 0.31 -0.20 -0.55 8.53 8.02 1s95A1 ASN 419 HA -0.02 0.02 0.36 -0.75 4.76 4.36 1s95A1 ASN 419 HB2 -0.03 0.00 -0.09 -0.04 2.88 2.72 1s95A1 ASN 419 HB3 -0.03 0.00 0.13 -0.04 2.79 2.85 1s95A1 ASN 419 HD21 -0.00 -0.07 0.03 -0.04 7.03 6.94 1s95A1 ASN 419 HD22 -0.01 0.05 0.07 -0.04 7.74 7.81 1s95A1 LEU 420 H -0.03 0.41 -0.01 -0.55 8.37 8.19 1s95A1 LEU 420 HA -0.00 0.29 0.95 -0.75 4.35 4.83 1s95A1 LEU 420 HB2 0.04 -0.11 -0.10 -0.04 1.64 1.44 1s95A1 LEU 420 HB3 0.03 0.04 -0.03 -0.04 1.64 1.64 1s95A1 LEU 420 HG -0.05 0.16 -0.36 -0.04 1.64 1.35 1s95A1 LEU 420 HD13 0.08 -0.04 -0.17 -0.04 0.93 0.76 1s95A1 LEU 420 HD23 -0.01 0.04 -0.44 -0.04 0.89 0.44 1s95A1 ASP 421 H 0.02 0.76 0.40 -0.55 8.40 9.03 1s95A1 ASP 421 HA 0.10 0.10 0.80 -0.75 4.63 4.87 1s95A1 ASP 421 HB2 0.14 0.10 0.14 -0.04 2.71 3.05 1s95A1 ASP 421 HB3 0.25 -0.04 -0.05 -0.04 2.70 2.82 1s95A1 TYR 422 H -0.01 0.38 0.36 -0.55 8.29 8.46 1s95A1 TYR 422 HA 0.10 0.08 0.31 -0.75 4.56 4.30 1s95A1 TYR 422 HB2 0.08 0.03 0.24 -0.04 3.06 3.37 1s95A1 TYR 422 HB3 0.07 0.15 0.05 -0.04 2.98 3.21 1s95A1 TYR 422 HD2 0.05 0.05 -0.21 -0.04 7.15 7.00 1s95A1 TYR 422 HE2 0.02 -0.02 -0.15 -0.04 6.85 6.66 1s95A1 ILE 423 H 0.25 0.63 0.32 -0.55 8.25 8.91 1s95A1 ILE 423 HA -0.05 0.24 1.12 -0.75 4.18 4.73 1s95A1 ILE 423 HB 0.01 0.10 0.02 -0.04 1.89 1.98 1s95A1 ILE 423 HG12 0.16 0.16 0.25 -0.04 1.49 2.02 1s95A1 ILE 423 HG13 0.10 0.01 -0.25 -0.04 1.21 1.02 1s95A1 ILE 423 HG23 0.08 -0.03 -0.13 -0.04 0.93 0.81 1s95A1 ILE 423 HD13 0.08 -0.03 -0.11 -0.04 0.88 0.77 1s95A1 ILE 424 H -0.01 0.60 0.36 -0.55 8.25 8.65 1s95A1 ILE 424 HA 0.14 0.21 0.93 -0.75 4.18 4.70 1s95A1 ILE 424 HB 0.02 -0.06 0.06 -0.04 1.89 1.87 1s95A1 ILE 424 HG12 0.28 0.02 -0.07 -0.04 1.49 1.68 1s95A1 ILE 424 HG13 0.09 -0.05 -0.35 -0.04 1.21 0.85 1s95A1 ILE 424 HG23 0.09 -0.00 -0.18 -0.04 0.93 0.79 1s95A1 ILE 424 HD13 0.08 -0.00 -0.15 -0.04 0.88 0.77 1s95A1 ARG 425 H 0.07 0.73 0.41 -0.55 8.46 9.11 1s95A1 ARG 425 HA -0.02 0.38 0.83 -0.75 4.34 4.77 1s95A1 ARG 425 HB2 -0.07 0.22 -0.02 -0.04 1.90 1.99 1s95A1 ARG 425 HB3 -0.03 -0.12 -0.22 -0.04 1.80 1.39 1s95A1 ARG 425 HG2 0.07 -0.12 -0.12 -0.04 1.67 1.45 1s95A1 ARG 425 HG3 0.05 0.01 -0.09 -0.04 1.67 1.60 1s95A1 ARG 425 HD2 -0.01 -0.19 -0.17 -0.04 3.22 2.81 1s95A1 ARG 425 HD3 0.00 -0.03 -0.23 -0.04 3.22 2.91 1s95A1 SER 426 H -0.19 0.71 0.33 -0.55 8.46 8.77 1s95A1 SER 426 HA 0.05 0.09 0.94 -0.75 4.49 4.82 1s95A1 SER 426 HB2 -0.11 0.14 0.33 -0.04 3.95 4.26 1s95A1 SER 426 HB3 0.06 -0.32 0.41 -0.04 3.93 4.03 1s95A1 HIS 427 H 0.07 0.01 0.20 -0.55 8.41 8.14 1s95A1 HIS 427 HA 0.03 -0.13 0.39 -0.75 4.63 4.16 1s95A1 HIS 427 HB2 -1.00 0.06 -0.20 -0.04 3.26 2.09 1s95A1 HIS 427 HB3 -0.26 0.33 -0.27 -0.04 3.20 2.96 1s95A1 HIS 427 HD2 -0.03 0.23 -0.19 -0.04 6.97 6.94 1s95A1 HIS 427 HE1 -0.60 -0.12 0.09 -0.04 7.75 7.07 1s95A1 GLU 428 H -0.01 0.40 -0.39 -0.55 8.60 8.06 1s95A1 GLU 428 HA -0.24 0.13 1.02 -0.75 4.29 4.45 1s95A1 GLU 428 HB2 -0.11 0.07 0.07 -0.04 2.09 2.07 1s95A1 GLU 428 HB3 -0.18 0.05 -0.10 -0.04 1.99 1.72 1s95A1 GLU 428 HG2 -0.17 -0.03 0.04 -0.04 2.34 2.14 1s95A1 GLU 428 HG3 -0.13 0.07 -0.16 -0.04 2.34 2.08 1s95A1 VAL 429 H -0.46 0.14 0.05 -0.55 8.24 7.42 1s95A1 VAL 429 HA -1.89 0.02 0.46 -0.75 4.13 1.98 1s95A1 VAL 429 HB -0.80 -0.01 0.06 -0.04 2.12 1.32 1s95A1 VAL 429 HG13 -0.19 0.00 -0.00 -0.04 0.97 0.74 1s95A1 VAL 429 HG23 -0.36 -0.01 -0.15 -0.04 0.95 0.38 1s95A1 LYS 430 H -0.51 0.25 0.16 -0.55 8.42 7.77 1s95A1 LYS 430 HA -0.21 0.15 0.66 -0.75 4.32 4.17 1s95A1 LYS 430 HB2 -0.13 -0.07 -0.06 -0.04 1.87 1.57 1s95A1 LYS 430 HB3 -0.19 -0.01 -0.01 -0.04 1.79 1.53 1s95A1 LYS 430 HG2 -0.19 0.23 -0.53 -0.04 1.46 0.92 1s95A1 LYS 430 HG3 -0.14 -0.04 -0.40 -0.04 1.46 0.84 1s95A1 LYS 430 HD2 -0.18 -0.05 -0.06 -0.04 1.69 1.36 1s95A1 LYS 430 HD3 -0.18 0.13 0.07 -0.04 1.68 1.65 1s95A1 LYS 430 HE2 -0.15 0.06 -0.20 -0.04 2.99 2.66 1s95A1 LYS 430 HE3 -0.14 -0.05 -0.14 -0.04 2.99 2.62 1s95A1 ALA 431 H -0.14 0.21 0.10 -0.55 8.40 8.02 1s95A1 ALA 431 HA -0.08 0.07 0.50 -0.75 4.34 4.07 1s95A1 ALA 431 HB3 -0.08 0.03 0.11 -0.04 1.41 1.42 1s95A1 GLU 432 H -0.15 0.06 -0.22 -0.55 8.60 7.74 1s95A1 GLU 432 HA -0.06 0.15 0.64 -0.75 4.29 4.26 1s95A1 GLU 432 HB2 -0.34 0.10 0.07 -0.04 2.09 1.88 1s95A1 GLU 432 HB3 -0.19 0.03 0.09 -0.04 1.99 1.89 1s95A1 GLU 432 HG2 -0.17 -0.08 -0.01 -0.04 2.34 2.04 1s95A1 GLU 432 HG3 -0.24 0.03 0.02 -0.04 2.34 2.11 1s95A1 GLY 433 H -0.06 0.38 -0.45 -0.55 8.43 7.75 1s95A1 GLY 433 HA2 0.10 0.05 0.35 -0.51 4.01 4.00 1s95A1 GLY 433 HA3 0.06 0.02 0.15 -0.51 4.01 3.72 1s95A1 TYR 434 H -0.10 0.11 -0.44 -0.55 8.29 7.31 1s95A1 TYR 434 HA -0.03 0.20 0.39 -0.75 4.56 4.37 1s95A1 TYR 434 HB2 -0.15 0.16 0.17 -0.04 3.06 3.20 1s95A1 TYR 434 HB3 -0.04 0.04 -0.23 -0.04 2.98 2.71 1s95A1 TYR 434 HD2 -0.57 0.09 -0.28 -0.04 7.15 6.35 1s95A1 TYR 434 HE2 -0.48 0.00 -0.10 -0.04 6.85 6.23 1s95A1 GLU 435 H 0.03 0.62 0.31 -0.55 8.60 9.02 1s95A1 GLU 435 HA -0.43 0.07 0.64 -0.75 4.29 3.81 1s95A1 GLU 435 HB2 -0.20 0.02 -0.22 -0.04 2.09 1.65 1s95A1 GLU 435 HB3 -0.12 -0.01 -0.03 -0.04 1.99 1.78 1s95A1 GLU 435 HG2 -0.13 -0.01 -0.30 -0.04 2.34 1.86 1s95A1 GLU 435 HG3 -0.20 -0.01 0.08 -0.04 2.34 2.16 1s95A1 VAL 436 H -0.16 0.19 0.16 -0.55 8.24 7.88 1s95A1 VAL 436 HA 0.03 0.26 1.05 -0.75 4.13 4.71 1s95A1 VAL 436 HB -0.01 -0.04 0.13 -0.04 2.12 2.16 1s95A1 VAL 436 HG13 0.03 0.00 -0.13 -0.04 0.97 0.83 1s95A1 VAL 436 HG23 0.13 0.02 -0.09 -0.04 0.95 0.96 1s95A1 ALA 437 H -0.02 0.69 0.23 -0.55 8.40 8.76 1s95A1 ALA 437 HA -0.03 0.10 0.75 -0.75 4.34 4.42 1s95A1 ALA 437 HB3 -0.20 0.04 -0.08 -0.04 1.41 1.14 1s95A1 HIS 438 H 0.19 0.19 0.15 -0.55 8.41 8.40 1s95A1 HIS 438 HA 0.01 0.06 0.40 -0.75 4.63 4.34 1s95A1 HIS 438 HB2 0.06 0.08 -0.28 -0.04 3.26 3.09 1s95A1 HIS 438 HB3 0.07 0.04 0.16 -0.04 3.20 3.43 1s95A1 HIS 438 HD2 -0.04 -0.05 0.07 -0.04 6.97 6.91 1s95A1 HIS 438 HE1 -0.31 0.18 -0.15 -0.04 7.75 7.42 1s95A1 GLY 439 H 0.07 0.08 -0.03 -0.55 8.43 8.00 1s95A1 GLY 439 HA2 0.03 0.03 0.27 -0.51 4.01 3.83 1s95A1 GLY 439 HA3 0.05 0.07 0.35 -0.51 4.01 3.96 1s95A1 GLY 440 H 0.05 0.05 -0.55 -0.55 8.43 7.43 1s95A1 GLY 440 HA2 0.01 -0.05 0.20 -0.51 4.01 3.66 1s95A1 GLY 440 HA3 0.00 0.15 0.64 -0.51 4.01 4.30 1s95A1 ARG 441 H 0.12 0.40 -0.11 -0.55 8.46 8.32 1s95A1 ARG 441 HA 0.17 0.21 0.57 -0.75 4.34 4.54 1s95A1 ARG 441 HB2 0.20 -0.02 0.11 -0.04 1.90 2.15 1s95A1 ARG 441 HB3 0.19 -0.08 0.07 -0.04 1.80 1.94 1s95A1 ARG 441 HG2 0.10 0.13 -0.03 -0.04 1.67 1.82 1s95A1 ARG 441 HG3 0.11 -0.14 0.01 -0.04 1.67 1.61 1s95A1 ARG 441 HD2 0.13 0.07 0.05 -0.04 3.22 3.43 1s95A1 ARG 441 HD3 0.12 0.06 -0.10 -0.04 3.22 3.25 1s95A1 CYS 442 H 0.10 0.38 -0.12 -0.55 8.50 8.32 1s95A1 CYS 442 HA 0.15 0.23 0.93 -0.75 4.58 5.14 1s95A1 CYS 442 HB2 0.11 -0.04 -0.19 -0.04 2.97 2.81 1s95A1 CYS 442 HB3 -0.27 -0.15 -0.06 -0.04 2.97 2.45 1s95A1 VAL 443 H 0.18 0.68 0.23 -0.55 8.24 8.78 1s95A1 VAL 443 HA 0.11 0.19 1.04 -0.75 4.13 4.72 1s95A1 VAL 443 HB 0.26 0.05 0.24 -0.04 2.12 2.64 1s95A1 VAL 443 HG13 0.35 -0.01 -0.17 -0.04 0.97 1.09 1s95A1 VAL 443 HG23 0.14 -0.01 -0.07 -0.04 0.95 0.96 1s95A1 THR 444 H 0.06 0.62 0.36 -0.55 8.28 8.78 1s95A1 THR 444 HA 0.06 0.38 0.96 -0.75 4.39 5.04 1s95A1 THR 444 HB -0.02 -0.17 0.12 -0.04 4.32 4.21 1s95A1 THR 444 HG23 0.01 0.03 -0.20 -0.04 1.22 1.02 1s95A1 VAL 445 H 0.11 0.75 0.42 -0.55 8.24 8.97 1s95A1 VAL 445 HA 0.22 0.23 0.97 -0.75 4.13 4.80 1s95A1 VAL 445 HB 0.20 -0.01 -0.15 -0.04 2.12 2.12 1s95A1 VAL 445 HG13 0.09 0.00 -0.20 -0.04 0.97 0.82 1s95A1 VAL 445 HG23 0.16 -0.01 -0.18 -0.04 0.95 0.88 1s95A1 PHE 446 H 0.22 0.75 0.28 -0.55 8.34 9.04 1s95A1 PHE 446 HA 0.01 -0.12 0.96 -0.75 4.62 4.71 1s95A1 PHE 446 HB2 -0.05 0.13 -0.26 -0.04 3.15 2.93 1s95A1 PHE 446 HB3 -0.05 0.01 0.13 -0.04 3.06 3.10 1s95A1 PHE 446 HD2 -0.11 0.05 -0.16 -0.04 7.28 7.02 1s95A1 PHE 446 HE2 -0.29 0.10 -0.09 -0.04 7.38 7.06 1s95A1 PHE 446 HZ -1.31 -0.02 -0.08 -0.04 7.32 5.87 1s95A1 SER 447 H -0.42 0.24 0.05 -0.55 8.46 7.78 1s95A1 SER 447 HA 0.01 0.15 0.94 -0.75 4.49 4.84 1s95A1 SER 447 HB2 0.09 0.18 -0.11 -0.04 3.95 4.07 1s95A1 SER 447 HB3 0.34 -0.01 0.12 -0.04 3.93 4.34 1s95A1 ALA 448 H -0.44 0.07 -0.31 -0.55 8.40 7.17 1s95A1 ALA 448 HA 0.03 0.21 0.77 -0.75 4.34 4.59 1s95A1 ALA 448 HB3 -0.10 -0.04 -0.13 -0.04 1.41 1.10 1s95A1 PRO 449 HA 0.01 0.20 0.18 -0.51 4.44 4.32 1s95A1 PRO 449 HB2 -0.00 -0.11 -0.12 -0.04 2.28 2.01 1s95A1 PRO 449 HB3 -0.28 0.15 -0.09 -0.04 2.02 1.76 1s95A1 PRO 449 HG2 0.12 -0.07 -0.09 -0.04 2.03 1.95 1s95A1 PRO 449 HG3 0.11 0.13 -0.27 -0.04 2.03 1.96 1s95A1 PRO 449 HD2 0.12 0.06 0.19 -0.04 3.68 4.00 1s95A1 PRO 449 HD3 -0.12 0.27 -0.18 -0.04 3.65 3.58 1s95A1 ASN 450 H 0.05 0.86 0.16 -0.55 8.53 9.06 1s95A1 ASN 450 HA 0.08 -0.17 0.31 -0.75 4.76 4.22 1s95A1 ASN 450 HB2 0.06 0.06 0.02 -0.04 2.88 2.98 1s95A1 ASN 450 HB3 0.10 0.08 0.04 -0.04 2.79 2.96 1s95A1 ASN 450 HD21 0.05 0.21 -0.18 -0.04 7.03 7.06 1s95A1 ASN 450 HD22 0.07 0.04 -0.04 -0.04 7.74 7.77 1s95A1 TYR 451 H 0.25 0.09 -0.18 -0.55 8.29 7.90 1s95A1 TYR 451 HA 0.11 0.11 0.18 -0.75 4.56 4.21 1s95A1 TYR 451 HB2 0.26 0.33 0.04 -0.04 3.06 3.65 1s95A1 TYR 451 HB3 0.06 -0.11 0.09 -0.04 2.98 2.97 1s95A1 TYR 451 HD2 0.05 -0.00 -0.03 -0.04 7.15 7.12 1s95A1 TYR 451 HE2 -0.15 0.01 -0.05 -0.04 6.85 6.63 1s95A1 CYS 452 H -0.01 0.19 0.16 -0.55 8.50 8.28 1s95A1 CYS 452 HA -0.11 0.03 0.33 -0.75 4.58 4.07 1s95A1 CYS 452 HB2 -0.31 0.12 -0.05 -0.04 2.97 2.68 1s95A1 CYS 452 HB3 -0.19 0.04 0.20 -0.04 2.97 2.98 1s95A1 ASP 453 H 0.08 0.33 -0.11 -0.55 8.40 8.16 1s95A1 ASP 453 HA 0.11 0.10 0.28 -0.75 4.63 4.36 1s95A1 ASP 453 HB2 0.06 0.12 0.03 -0.04 2.71 2.88 1s95A1 ASP 453 HB3 0.08 0.00 0.25 -0.04 2.70 2.98 1s95A1 GLN 454 H 0.01 0.24 -0.53 -0.55 8.47 7.64 1s95A1 GLN 454 HA 0.01 0.18 0.89 -0.75 4.36 4.68 1s95A1 GLN 454 HB2 -0.02 0.06 -0.29 -0.04 2.15 1.86 1s95A1 GLN 454 HB3 -0.04 0.01 -0.05 -0.04 2.02 1.90 1s95A1 GLN 454 HG2 -0.02 -0.03 -0.03 -0.04 2.40 2.27 1s95A1 GLN 454 HG3 -0.01 -0.00 -0.08 -0.04 2.39 2.25 1s95A1 GLN 454 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.94 1s95A1 GLN 454 HE22 -0.01 -0.07 -0.04 -0.04 7.69 7.53 1s95A1 MET 455 H 0.03 0.53 0.06 -0.55 8.47 8.54 1s95A1 MET 455 HA 0.01 0.12 0.30 -0.75 4.52 4.20 1s95A1 MET 455 HB2 0.11 0.16 0.13 -0.04 2.15 2.51 1s95A1 MET 455 HB3 0.12 -0.30 0.09 -0.04 2.03 1.90 1s95A1 MET 455 HG2 0.08 -0.01 -0.02 -0.04 2.63 2.64 1s95A1 MET 455 HG3 0.01 0.01 -0.00 -0.04 2.56 2.54 1s95A1 MET 455 HE3 0.11 0.00 -0.04 -0.04 2.10 2.13 1s95A1 GLY 456 H 0.04 0.02 -0.43 -0.55 8.43 7.51 1s95A1 GLY 456 HA2 0.02 0.00 0.26 -0.51 4.01 3.78 1s95A1 GLY 456 HA3 0.01 0.13 0.40 -0.51 4.01 4.04 1s95A1 ASN 457 H 0.04 -0.18 -0.46 -0.55 8.53 7.38 1s95A1 ASN 457 HA -0.02 0.18 0.73 -0.75 4.76 4.91 1s95A1 ASN 457 HB2 -0.03 0.36 0.15 -0.04 2.88 3.32 1s95A1 ASN 457 HB3 -0.03 -0.08 0.00 -0.04 2.79 2.64 1s95A1 ASN 457 HD21 0.25 0.37 -0.01 -0.04 7.03 7.60 1s95A1 ASN 457 HD22 0.09 0.42 -0.09 -0.04 7.74 8.12 1s95A1 LYS 458 H -0.03 0.50 0.33 -0.55 8.42 8.67 1s95A1 LYS 458 HA -0.06 0.06 0.88 -0.75 4.32 4.44 1s95A1 LYS 458 HB2 -0.03 -0.02 -0.03 -0.04 1.87 1.76 1s95A1 LYS 458 HB3 -0.06 0.09 0.11 -0.04 1.79 1.90 1s95A1 LYS 458 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1s95A1 LYS 458 HG3 -0.02 0.00 0.10 -0.04 1.46 1.51 1s95A1 LYS 458 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 1s95A1 LYS 458 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1s95A1 LYS 458 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1s95A1 LYS 458 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1s95A1 ALA 459 H -0.36 0.71 0.35 -0.55 8.40 8.55 1s95A1 ALA 459 HA -0.07 0.19 0.82 -0.75 4.34 4.53 1s95A1 ALA 459 HB3 -0.90 -0.04 -0.15 -0.04 1.41 0.28 1s95A1 SER 460 H 0.04 0.61 0.39 -0.55 8.46 8.96 1s95A1 SER 460 HA 0.18 0.24 0.64 -0.75 4.49 4.80 1s95A1 SER 460 HB2 0.03 -0.04 -0.01 -0.04 3.95 3.89 1s95A1 SER 460 HB3 0.09 0.01 -0.17 -0.04 3.93 3.82 1s95A1 TYR 461 H -0.16 0.55 0.34 -0.55 8.29 8.47 1s95A1 TYR 461 HA 0.11 0.16 0.49 -0.75 4.56 4.57 1s95A1 TYR 461 HB2 -0.01 0.07 0.09 -0.04 3.06 3.16 1s95A1 TYR 461 HB3 0.10 -0.03 0.10 -0.04 2.98 3.11 1s95A1 TYR 461 HD2 -0.20 0.00 -0.25 -0.04 7.15 6.67 1s95A1 TYR 461 HE2 -0.65 -0.01 -0.14 -0.04 6.85 6.01 1s95A1 ILE 462 H 0.16 0.63 0.32 -0.55 8.25 8.81 1s95A1 ILE 462 HA -0.08 0.34 0.97 -0.75 4.18 4.65 1s95A1 ILE 462 HB 0.02 -0.03 0.09 -0.04 1.89 1.93 1s95A1 ILE 462 HG12 -0.52 -0.01 -0.21 -0.04 1.49 0.71 1s95A1 ILE 462 HG13 0.07 -0.07 -0.34 -0.04 1.21 0.84 1s95A1 ILE 462 HG23 -0.10 -0.04 -0.29 -0.04 0.93 0.46 1s95A1 ILE 462 HD13 0.13 0.00 -0.17 -0.04 0.88 0.80 1s95A1 HIS 463 H 0.06 0.56 0.37 -0.55 8.41 8.85 1s95A1 HIS 463 HA -0.02 0.30 1.04 -0.75 4.63 5.20 1s95A1 HIS 463 HB2 0.13 -0.04 0.17 -0.04 3.26 3.48 1s95A1 HIS 463 HB3 0.01 0.00 -0.06 -0.04 3.20 3.11 1s95A1 HIS 463 HD2 -0.06 0.07 -0.06 -0.04 6.97 6.88 1s95A1 HIS 463 HE1 -0.15 -0.00 -0.05 -0.04 7.75 7.50 1s95A1 LEU 464 H 0.02 0.64 0.32 -0.55 8.37 8.80 1s95A1 LEU 464 HA 0.02 0.31 0.79 -0.75 4.35 4.71 1s95A1 LEU 464 HB2 -0.01 -0.08 -0.04 -0.04 1.64 1.47 1s95A1 LEU 464 HB3 0.02 0.05 -0.06 -0.04 1.64 1.60 1s95A1 LEU 464 HG 0.01 -0.06 -0.27 -0.04 1.64 1.28 1s95A1 LEU 464 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1s95A1 LEU 464 HD23 0.09 0.08 -0.22 -0.04 0.89 0.80 1s95A1 GLN 465 H 0.01 0.58 0.21 -0.55 8.47 8.72 1s95A1 GLN 465 HA -0.03 0.27 1.03 -0.75 4.36 4.87 1s95A1 GLN 465 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.17 1s95A1 GLN 465 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.98 1s95A1 GLN 465 HG2 -0.04 0.04 -0.19 -0.04 2.40 2.17 1s95A1 GLN 465 HG3 0.00 0.04 -0.12 -0.04 2.39 2.27 1s95A1 GLN 465 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.82 1s95A1 GLN 465 HE22 -0.04 0.02 -0.10 -0.04 7.69 7.53 1s95A1 GLY 466 H -0.02 0.74 0.18 -0.55 8.43 8.79 1s95A1 GLY 466 HA2 -0.00 -0.00 0.14 -0.51 4.01 3.63 1s95A1 GLY 466 HA3 -0.01 0.30 0.02 -0.51 4.01 3.81 1s95A1 SER 467 H -0.00 0.24 -0.12 -0.55 8.46 8.03 1s95A1 SER 467 HA 0.00 0.06 0.57 -0.75 4.49 4.37 1s95A1 SER 467 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 1s95A1 SER 467 HB3 -0.00 -0.03 0.14 -0.04 3.93 4.00 1s95A1 ASP 468 H 0.00 0.24 -0.50 -0.55 8.40 7.60 1s95A1 ASP 468 HA 0.02 0.05 0.59 -0.75 4.63 4.54 1s95A1 ASP 468 HB2 0.01 0.06 -0.12 -0.04 2.71 2.62 1s95A1 ASP 468 HB3 0.00 -0.01 0.08 -0.04 2.70 2.73 1s95A1 LEU 469 H 0.04 0.13 0.03 -0.55 8.37 8.03 1s95A1 LEU 469 HA 0.05 0.12 0.48 -0.75 4.35 4.25 1s95A1 LEU 469 HB2 0.09 -0.02 0.01 -0.04 1.64 1.68 1s95A1 LEU 469 HB3 0.09 -0.03 0.06 -0.04 1.64 1.72 1s95A1 LEU 469 HG 0.02 0.09 -0.13 -0.04 1.64 1.58 1s95A1 LEU 469 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1s95A1 LEU 469 HD23 0.00 -0.01 -0.19 -0.04 0.89 0.65 1s95A1 ARG 470 H 0.03 -0.06 -0.42 -0.55 8.46 7.46 1s95A1 ARG 470 HA -0.05 0.09 0.51 -0.75 4.34 4.13 1s95A1 ARG 470 HB2 -0.03 -0.03 -0.02 -0.04 1.90 1.77 1s95A1 ARG 470 HB3 -0.07 0.09 0.01 -0.04 1.80 1.79 1s95A1 ARG 470 HG2 -0.05 0.04 0.01 -0.04 1.67 1.63 1s95A1 ARG 470 HG3 0.00 -0.09 -0.01 -0.04 1.67 1.53 1s95A1 ARG 470 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 1s95A1 ARG 470 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.14 1s95A1 PRO 471 HA -0.15 0.24 0.54 -0.51 4.44 4.57 1s95A1 PRO 471 HB2 -0.87 -0.03 -0.13 -0.04 2.28 1.21 1s95A1 PRO 471 HB3 -0.12 0.03 -0.00 -0.04 2.02 1.89 1s95A1 PRO 471 HG2 -0.26 -0.03 0.07 -0.04 2.03 1.77 1s95A1 PRO 471 HG3 -0.15 0.03 0.03 -0.04 2.03 1.89 1s95A1 PRO 471 HD2 -0.21 0.02 0.20 -0.04 3.68 3.65 1s95A1 PRO 471 HD3 -0.35 0.18 0.19 -0.04 3.65 3.63 1s95A1 GLN 472 H -0.20 0.55 0.33 -0.55 8.47 8.60 1s95A1 GLN 472 HA -0.29 0.09 0.86 -0.75 4.36 4.26 1s95A1 GLN 472 HB2 0.03 -0.02 0.24 -0.04 2.15 2.36 1s95A1 GLN 472 HB3 -0.14 0.01 0.03 -0.04 2.02 1.89 1s95A1 GLN 472 HG2 -0.07 -0.01 -0.06 -0.04 2.40 2.21 1s95A1 GLN 472 HG3 -0.05 0.15 -0.19 -0.04 2.39 2.25 1s95A1 GLN 472 HE21 0.03 -0.06 -0.05 -0.04 6.97 6.85 1s95A1 GLN 472 HE22 0.00 0.09 -0.07 -0.04 7.69 7.67 1s95A1 PHE 473 H -0.27 0.13 0.11 -0.55 8.34 7.75 1s95A1 PHE 473 HA -0.31 0.23 0.63 -0.75 4.62 4.42 1s95A1 PHE 473 HB2 -0.58 -0.04 0.03 -0.04 3.15 2.52 1s95A1 PHE 473 HB3 -0.72 0.03 -0.08 -0.04 3.06 2.24 1s95A1 PHE 473 HD2 -0.35 0.02 -0.10 -0.04 7.28 6.82 1s95A1 PHE 473 HE2 -0.04 0.03 -0.11 -0.04 7.38 7.21 1s95A1 PHE 473 HZ 0.01 -0.00 -0.11 -0.04 7.32 7.18 1s95A1 HIS 474 H -0.21 0.55 0.29 -0.55 8.41 8.49 1s95A1 HIS 474 HA -0.22 0.09 0.86 -0.75 4.63 4.60 1s95A1 HIS 474 HB2 -1.67 -0.03 0.18 -0.04 3.26 1.70 1s95A1 HIS 474 HB3 -0.69 0.03 0.02 -0.04 3.20 2.51 1s95A1 HIS 474 HD2 -0.13 -0.02 -0.02 -0.04 6.97 6.75 1s95A1 HIS 474 HE1 -0.40 -0.04 -0.11 -0.04 7.75 7.15 1s95A1 GLN 475 H -0.05 0.11 0.12 -0.55 8.47 8.10 1s95A1 GLN 475 HA 0.05 0.34 1.03 -0.75 4.36 5.03 1s95A1 GLN 475 HB2 0.02 -0.08 0.09 -0.04 2.15 2.15 1s95A1 GLN 475 HB3 0.03 0.01 0.03 -0.04 2.02 2.04 1s95A1 GLN 475 HG2 0.08 0.20 -0.01 -0.04 2.40 2.63 1s95A1 GLN 475 HG3 -0.00 -0.11 -0.07 -0.04 2.39 2.17 1s95A1 GLN 475 HE21 0.04 -0.15 0.06 -0.04 6.97 6.88 1s95A1 GLN 475 HE22 0.10 0.75 0.17 -0.04 7.69 8.67 1s95A1 PHE 476 H -0.10 0.71 0.36 -0.55 8.34 8.76 1s95A1 PHE 476 HA 0.04 0.09 0.70 -0.75 4.62 4.70 1s95A1 PHE 476 HB2 0.08 0.02 0.07 -0.04 3.15 3.28 1s95A1 PHE 476 HB3 0.09 0.10 -0.28 -0.04 3.06 2.93 1s95A1 PHE 476 HD2 0.07 0.11 -0.25 -0.04 7.28 7.17 1s95A1 PHE 476 HE2 0.15 -0.00 -0.29 -0.04 7.38 7.20 1s95A1 PHE 476 HZ 0.11 0.11 -0.08 -0.04 7.32 7.42 1s95A1 THR 477 H 0.19 0.18 0.15 -0.55 8.28 8.26 1s95A1 THR 477 HA -0.00 0.10 0.87 -0.75 4.39 4.60 1s95A1 THR 477 HB 0.05 0.02 0.09 -0.04 4.32 4.44 1s95A1 THR 477 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.16 1s95A1 ALA 478 H 0.06 0.07 0.06 -0.55 8.40 8.04 1s95A1 ALA 478 HA 0.15 0.04 0.34 -0.75 4.34 4.12 1s95A1 ALA 478 HB3 0.10 0.01 -0.14 -0.04 1.41 1.34 1s95A1 VAL 479 H 0.14 0.09 0.11 -0.55 8.24 8.04 1s95A1 VAL 479 HA 0.06 0.21 0.85 -0.75 4.13 4.50 1s95A1 VAL 479 HB 0.07 0.05 0.09 -0.04 2.12 2.28 1s95A1 VAL 479 HG13 0.10 0.01 -0.11 -0.04 0.97 0.94 1s95A1 VAL 479 HG23 0.14 0.03 -0.23 -0.04 0.95 0.84 1s95A1 PRO 480 HA -0.14 0.03 0.49 -0.51 4.44 4.31 1s95A1 PRO 480 HB2 -0.05 0.01 0.03 -0.04 2.28 2.23 1s95A1 PRO 480 HB3 -0.08 0.05 0.07 -0.04 2.02 2.02 1s95A1 PRO 480 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 1s95A1 PRO 480 HG3 -0.03 0.04 0.05 -0.04 2.03 2.06 1s95A1 PRO 480 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 1s95A1 PRO 480 HD3 0.02 0.17 0.17 -0.04 3.65 3.96 1s95A1 HIS 481 H -0.43 0.21 0.23 -0.55 8.41 7.88 1s95A1 HIS 481 HA -0.77 0.15 0.48 -0.75 4.63 3.74 1s95A1 HIS 481 HB2 -0.51 -0.01 0.19 -0.04 3.26 2.88 1s95A1 HIS 481 HB3 -0.15 -0.04 0.03 -0.04 3.20 3.00 1s95A1 HIS 481 HD2 0.14 -0.00 0.01 -0.04 6.97 7.07 1s95A1 HIS 481 HE1 0.09 0.04 0.06 -0.04 7.75 7.89 1s95A1 PRO 482 HA -0.01 0.04 0.46 -0.51 4.44 4.42 1s95A1 PRO 482 HB2 0.28 -0.02 -0.02 -0.04 2.28 2.48 1s95A1 PRO 482 HB3 0.08 0.05 0.06 -0.04 2.02 2.17 1s95A1 PRO 482 HG2 -0.02 0.09 0.08 -0.04 2.03 2.14 1s95A1 PRO 482 HG3 -0.14 0.09 0.08 -0.04 2.03 2.02 1s95A1 PRO 482 HD2 -0.89 0.03 0.21 -0.04 3.68 2.98 1s95A1 PRO 482 HD3 -1.42 0.17 0.19 -0.04 3.65 2.55 1s95A1 ASN 483 H 0.05 0.12 0.12 -0.55 8.53 8.27 1s95A1 ASN 483 HA 0.09 0.13 0.47 -0.75 4.76 4.70 1s95A1 ASN 483 HB2 0.02 -0.01 0.17 -0.04 2.88 3.02 1s95A1 ASN 483 HB3 0.03 -0.01 0.26 -0.04 2.79 3.02 1s95A1 ASN 483 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 1s95A1 ASN 483 HD22 0.00 -0.01 0.05 -0.04 7.74 7.74 1s95A1 VAL 484 H 0.23 0.67 0.22 -0.55 8.24 8.81 1s95A1 VAL 484 HA -0.02 0.11 0.80 -0.75 4.13 4.27 1s95A1 VAL 484 HB -0.04 -0.03 0.02 -0.04 2.12 2.02 1s95A1 VAL 484 HG13 -0.22 0.03 -0.04 -0.04 0.97 0.70 1s95A1 VAL 484 HG23 0.10 -0.01 -0.28 -0.04 0.95 0.72 1s95A1 LYS 485 H -0.06 0.13 0.10 -0.55 8.42 8.04 1s95A1 LYS 485 HA 0.02 0.13 0.57 -0.75 4.32 4.29 1s95A1 LYS 485 HB2 -0.03 0.09 0.11 -0.04 1.87 1.99 1s95A1 LYS 485 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.80 1s95A1 LYS 485 HG2 -0.10 -0.11 0.09 -0.04 1.46 1.31 1s95A1 LYS 485 HG3 -0.09 0.07 -0.22 -0.04 1.46 1.18 1s95A1 LYS 485 HD2 -0.05 0.10 -0.01 -0.04 1.69 1.69 1s95A1 LYS 485 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 1s95A1 LYS 485 HE2 -0.08 0.04 -0.10 -0.04 2.99 2.80 1s95A1 LYS 485 HE3 -0.06 -0.00 -0.07 -0.04 2.99 2.82 1s95A1 PRO 486 HA -0.08 -0.06 0.55 -0.51 4.44 4.34 1s95A1 PRO 486 HB2 -0.05 0.07 0.02 -0.04 2.28 2.28 1s95A1 PRO 486 HB3 -0.05 -0.04 0.09 -0.04 2.02 1.98 1s95A1 PRO 486 HG2 0.00 0.26 -0.31 -0.04 2.03 1.95 1s95A1 PRO 486 HG3 0.01 -0.02 -0.01 -0.04 2.03 1.98 1s95A1 PRO 486 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 1s95A1 PRO 486 HD3 0.04 0.16 0.25 -0.04 3.65 4.06 1s95A1 MET 487 H -0.03 0.65 0.27 -0.55 8.47 8.81 1s95A1 MET 487 HA 0.02 -0.09 0.30 -0.75 4.52 3.99 1s95A1 MET 487 HB2 -0.03 0.35 -0.10 -0.04 2.15 2.34 1s95A1 MET 487 HB3 0.01 -0.13 -0.04 -0.04 2.03 1.83 1s95A1 MET 487 HG2 -0.04 -0.06 -0.22 -0.04 2.63 2.28 1s95A1 MET 487 HG3 -0.02 0.14 -0.19 -0.04 2.56 2.45 1s95A1 MET 487 HE3 0.09 0.03 -0.02 -0.04 2.10 2.16 1s95A1 ALA 488 H -0.12 0.20 -0.53 -0.55 8.40 7.40 1s95A1 ALA 488 HA -0.19 0.12 0.27 -0.75 4.34 3.79 1s95A1 ALA 488 HB3 -0.42 0.06 0.06 -0.04 1.41 1.06 1s95A1 TYR 489 H 0.01 -0.04 -0.39 -0.55 8.29 7.31 1s95A1 TYR 489 HA -0.04 0.25 0.69 -0.75 4.56 4.70 1s95A1 TYR 489 HB2 -0.03 -0.05 -0.05 -0.04 3.06 2.89 1s95A1 TYR 489 HB3 -0.05 -0.12 -0.17 -0.04 2.98 2.59 1s95A1 TYR 489 HD2 -0.07 -0.01 -0.08 -0.04 7.15 6.94 1s95A1 TYR 489 HE2 -0.12 0.12 0.02 -0.04 6.85 6.82 1s95A1 ALA 490 H 0.01 0.52 -0.47 -0.55 8.40 7.91 1s95A1 ALA 490 HA 0.04 -0.01 0.55 -0.75 4.34 4.16 1s95A1 ALA 490 HB3 0.04 0.05 -0.02 -0.04 1.41 1.44 1s95A1 ASN 491 H -0.04 0.46 0.23 -0.55 8.53 8.64 1s95A1 ASN 491 HA -0.04 0.04 0.54 -0.75 4.76 4.55 1s95A1 ASN 491 HB2 -0.12 0.28 0.35 -0.04 2.88 3.35 1s95A1 ASN 491 HB3 -0.06 -0.14 0.18 -0.04 2.79 2.73 1s95A1 ASN 491 HD21 -0.05 0.02 0.07 -0.04 7.03 7.03 1s95A1 ASN 491 HD22 -0.07 0.07 0.16 -0.04 7.74 7.86 1s95A1 THR 492 H -0.02 0.18 0.23 -0.55 8.28 8.12 1s95A1 THR 492 HA -0.02 0.13 0.41 -0.75 4.39 4.15 1s95A1 THR 492 HB -0.02 0.05 0.07 -0.04 4.32 4.38 1s95A1 THR 492 HG23 -0.02 0.02 0.11 -0.04 1.22 1.29 1s95A1 LEU 493 H -0.02 0.00 -0.45 -0.55 8.37 7.36 1s95A1 LEU 493 HA -0.01 0.12 0.34 -0.75 4.35 4.04 1s95A1 LEU 493 HB2 -0.02 -0.07 0.04 -0.04 1.64 1.56 1s95A1 LEU 493 HB3 -0.01 0.01 -0.08 -0.04 1.64 1.52 1s95A1 LEU 493 HG 0.00 0.06 0.00 -0.04 1.64 1.66 1s95A1 LEU 493 HD13 -0.00 0.01 0.00 -0.04 0.93 0.89 1s95A1 LEU 493 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1s95A1 LEU 494 H -0.01 0.58 -0.13 -0.55 8.37 8.26 1s95A1 LEU 494 HA 0.02 0.16 0.69 -0.75 4.35 4.47 1s95A1 LEU 494 HB2 0.03 0.04 0.05 -0.04 1.64 1.72 1s95A1 LEU 494 HB3 0.07 -0.03 0.00 -0.04 1.64 1.64 1s95A1 LEU 494 HG 0.02 -0.10 -0.13 -0.04 1.64 1.39 1s95A1 LEU 494 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1s95A1 LEU 494 HD23 0.17 0.02 -0.04 -0.04 0.89 0.99 1s95A1 GLN 495 H -0.01 0.36 -0.17 -0.55 8.47 8.11 1s95A1 GLN 495 HA -0.03 0.06 0.21 -0.75 4.36 3.85 1s95A1 GLN 495 HB2 -0.03 0.07 -0.17 -0.04 2.15 1.97 1s95A1 GLN 495 HB3 -0.03 -0.06 0.03 -0.04 2.02 1.92 1s95A1 GLN 495 HG2 -0.05 -0.05 -0.28 -0.04 2.40 1.98 1s95A1 GLN 495 HG3 -0.07 0.05 -0.11 -0.04 2.39 2.21 1s95A1 GLN 495 HE21 -0.05 -0.10 -0.03 -0.04 6.97 6.75 1s95A1 GLN 495 HE22 -0.04 0.21 -0.15 -0.04 7.69 7.67 1s95A1 LEU 496 H -0.02 0.47 -0.19 -0.55 8.37 8.09 1s95A1 LEU 496 HA -0.02 0.14 0.63 -0.75 4.35 4.33 1s95A1 LEU 496 HB2 -0.02 0.05 0.16 -0.04 1.64 1.79 1s95A1 LEU 496 HB3 -0.02 -0.02 0.14 -0.04 1.64 1.70 1s95A1 LEU 496 HG -0.03 0.01 0.04 -0.04 1.64 1.62 1s95A1 LEU 496 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 1s95A1 LEU 496 HD23 -0.04 0.01 -0.25 -0.04 0.89 0.58 1s95A1 GLY 497 H -0.02 0.16 -0.51 -0.55 8.43 7.53 1s95A1 GLY 497 HA2 -0.01 0.14 0.79 -0.51 4.01 4.42 1s95A1 GLY 497 HA3 -0.01 0.08 0.11 -0.51 4.01 3.69 1s95A1 MET 498 H -0.02 0.06 -0.06 -0.55 8.47 7.90 1s95A1 MET 498 HA -0.01 0.16 0.44 -0.75 4.52 4.36 1s95A1 MET 498 HB2 -0.03 0.05 0.10 -0.04 2.15 2.23 1s95A1 MET 498 HB3 -0.03 -0.08 0.19 -0.04 2.03 2.08 1s95A1 MET 498 HG2 -0.02 0.02 -0.48 -0.04 2.63 2.11 1s95A1 MET 498 HG3 -0.03 -0.06 -0.03 -0.04 2.56 2.40 1s95A1 MET 498 HE3 -0.01 -0.01 0.03 -0.04 2.10 2.07 1s95A1 MET 499 H -0.02 0.17 0.05 -0.55 8.47 8.12 1s95A1 MET 499 HA -0.01 0.09 0.20 -0.75 4.52 4.05 1s95A1 MET 499 HB2 -0.01 0.17 0.05 -0.04 2.15 2.31 1s95A1 MET 499 HB3 -0.01 -0.01 0.12 -0.04 2.03 2.09 1s95A1 MET 499 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.59 1s95A1 MET 499 HG3 -0.00 0.01 0.07 -0.04 2.56 2.60 1s95A1 MET 499 HE3 -0.02 0.04 -0.17 -0.04 2.10 1.91