============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 17 1.000 4.816 12.009 15.628 -99.200 -91.000 TRP 21 1.040 -2.030 17.366 3.139 -99.200 -91.000 TRP6 21 1.020 -4.209 17.903 2.398 -99.200 -91.000 TRP 25 1.040 8.670 17.165 -8.471 -99.200 -91.000 TRP6 25 1.020 10.598 15.787 -8.355 -99.200 -91.000 PHE 35 1.000 7.518 17.756 10.154 -99.200 -91.000 TRP 43 1.040 11.030 20.383 7.775 -99.200 -91.000 TRP6 43 1.020 12.774 21.921 7.329 -99.200 -91.000 PHE 44 1.000 18.457 20.681 10.937 -99.200 -91.000 TYR 50 0.840 13.133 9.775 6.089 -99.200 -91.000 HIS 57 0.900 17.479 -2.073 2.810 -99.200 -91.000 PHE 63 1.000 14.886 13.489 2.178 -99.200 -91.000 TRP 74 1.040 0.687 28.965 6.548 -99.200 -91.000 TRP6 74 1.020 -1.575 29.247 5.931 -99.200 -91.000 TRP 78 1.040 5.522 21.588 1.912 -99.200 -91.000 TRP6 78 1.020 4.651 20.977 -0.199 -99.200 -91.000 TYR 83 0.840 0.462 7.631 -2.657 -99.200 -91.000 HIS 84 0.900 6.129 3.427 -0.515 -99.200 -91.000 HIS 86 0.900 -1.405 -1.982 -1.013 -99.200 -91.000 PHE 90 1.000 -3.645 0.494 13.116 -99.200 -91.000 TYR 92 0.840 -1.220 -5.088 3.125 -99.200 -91.000 TYR 96 0.840 -6.042 -5.024 1.858 -99.200 -91.000 HIS 116 0.900 20.673 0.246 4.772 -99.200 -91.000 HIS 118 0.900 18.620 -1.912 14.632 -99.200 -91.000 HIS 132 0.900 11.485 3.965 13.846 -99.200 -91.000 HIS 159 0.900 27.601 3.966 18.456 -99.200 -91.000 HIS 172 0.900 8.659 18.215 26.361 -99.200 -91.000 TYR 179 0.840 3.761 -1.119 18.778 -99.200 -91.000 HIS 193 0.900 27.340 1.210 27.231 -99.200 -91.000 PHE 194 1.000 23.009 3.102 17.991 -99.200 -91.000 PHE 197 1.000 19.376 4.546 22.784 -99.200 -91.000 TYR 203 0.840 8.985 -5.432 23.878 -99.200 -91.000 PHE 209 1.000 9.071 -9.880 12.497 -99.200 -91.000 TRP 210 1.040 0.836 -11.490 18.824 -99.200 -91.000 TRP6 210 1.020 -0.968 -9.977 19.017 -99.200 -91.000 HIS 222 0.900 -8.796 -14.706 9.013 -99.200 -91.000 TYR 225 0.840 -4.384 -4.557 13.814 -99.200 -91.000 TYR 229 0.840 2.072 -6.074 25.506 -99.200 -91.000 TYR 230 0.840 -6.321 -8.430 21.780 -99.200 -91.000 TRP 259 1.040 -0.298 -18.178 15.161 -99.200 -91.000 TRP6 259 1.020 0.543 -16.124 15.989 -99.200 -91.000 TRP 276 1.040 7.774 -10.108 21.968 -99.200 -91.000 TRP6 276 1.020 5.914 -11.505 21.537 -99.200 -91.000 TYR 277 0.840 14.775 -14.649 24.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1py5A1 THR 200 HA -0.00 0.02 0.14 -0.75 4.39 3.79 1py5A1 THR 200 HB 0.04 -0.00 -0.06 -0.04 4.32 4.25 1py5A1 THR 200 HG23 0.06 0.01 -0.01 -0.04 1.22 1.24 1py5A1 ILE 201 H -0.06 0.18 0.05 -0.55 8.25 7.87 1py5A1 ILE 201 HA -0.07 0.21 0.57 -0.75 4.18 4.13 1py5A1 ILE 201 HB -0.15 -0.06 0.08 -0.04 1.89 1.73 1py5A1 ILE 201 HG12 -0.15 0.05 -0.10 -0.04 1.49 1.24 1py5A1 ILE 201 HG13 -0.06 0.01 -0.04 -0.04 1.21 1.09 1py5A1 ILE 201 HG23 -0.46 0.01 -0.31 -0.04 0.93 0.13 1py5A1 ILE 201 HD13 -0.25 0.01 -0.09 -0.04 0.88 0.50 1py5A1 ALA 202 H -0.19 0.13 0.02 -0.55 8.40 7.82 1py5A1 ALA 202 HA -0.25 0.07 0.31 -0.75 4.34 3.72 1py5A1 ALA 202 HB3 -0.80 0.00 0.02 -0.04 1.41 0.59 1py5A1 ARG 203 H -0.21 0.02 -0.53 -0.55 8.46 7.18 1py5A1 ARG 203 HA -0.22 0.06 0.32 -0.75 4.34 3.74 1py5A1 ARG 203 HB2 -0.06 0.11 -0.19 -0.04 1.90 1.72 1py5A1 ARG 203 HB3 -0.12 -0.01 -0.00 -0.04 1.80 1.63 1py5A1 ARG 203 HG2 -0.10 -0.14 -0.43 -0.04 1.67 0.96 1py5A1 ARG 203 HG3 -0.08 0.11 -0.07 -0.04 1.67 1.59 1py5A1 ARG 203 HD2 -0.21 0.04 -0.07 -0.04 3.22 2.94 1py5A1 ARG 203 HD3 -0.26 -0.27 -0.07 -0.04 3.22 2.57 1py5A1 THR 204 H -0.01 0.34 -0.42 -0.55 8.28 7.65 1py5A1 THR 204 HA 0.06 0.14 0.74 -0.75 4.39 4.57 1py5A1 THR 204 HB 0.41 0.03 0.12 -0.04 4.32 4.83 1py5A1 THR 204 HG23 0.15 -0.04 0.16 -0.04 1.22 1.44 1py5A1 ILE 205 H 0.01 0.37 -0.49 -0.55 8.25 7.60 1py5A1 ILE 205 HA 0.24 0.28 0.97 -0.75 4.18 4.92 1py5A1 ILE 205 HB 0.42 0.05 0.03 -0.04 1.89 2.35 1py5A1 ILE 205 HG12 -0.00 0.00 -0.24 -0.04 1.49 1.22 1py5A1 ILE 205 HG13 -0.09 0.37 -0.16 -0.04 1.21 1.29 1py5A1 ILE 205 HG23 0.24 -0.03 -0.33 -0.04 0.93 0.76 1py5A1 ILE 205 HD13 0.01 -0.05 -0.23 -0.04 0.88 0.57 1py5A1 VAL 206 H 0.15 0.42 0.25 -0.55 8.24 8.51 1py5A1 VAL 206 HA 0.09 0.18 0.99 -0.75 4.13 4.64 1py5A1 VAL 206 HB 0.07 -0.04 0.17 -0.04 2.12 2.27 1py5A1 VAL 206 HG13 0.03 0.03 -0.10 -0.04 0.97 0.89 1py5A1 VAL 206 HG23 0.05 0.03 -0.14 -0.04 0.95 0.84 1py5A1 LEU 207 H 0.06 0.17 0.10 -0.55 8.37 8.15 1py5A1 LEU 207 HA 0.05 0.02 0.50 -0.75 4.35 4.16 1py5A1 LEU 207 HB2 -0.20 0.03 0.04 -0.04 1.64 1.47 1py5A1 LEU 207 HB3 -0.19 -0.04 -0.07 -0.04 1.64 1.30 1py5A1 LEU 207 HG 0.04 0.06 -0.04 -0.04 1.64 1.66 1py5A1 LEU 207 HD13 -0.76 -0.00 -0.08 -0.04 0.93 0.04 1py5A1 LEU 207 HD23 -0.26 -0.02 -0.20 -0.04 0.89 0.37 1py5A1 GLN 208 H 0.16 0.34 0.36 -0.55 8.47 8.78 1py5A1 GLN 208 HA 0.10 0.20 1.02 -0.75 4.36 4.92 1py5A1 GLN 208 HB2 0.03 0.10 0.08 -0.04 2.15 2.32 1py5A1 GLN 208 HB3 0.04 -0.05 0.03 -0.04 2.02 2.00 1py5A1 GLN 208 HG2 0.04 0.02 -0.22 -0.04 2.40 2.20 1py5A1 GLN 208 HG3 0.04 0.08 -0.26 -0.04 2.39 2.22 1py5A1 GLN 208 HE21 -0.04 -0.03 -0.28 -0.04 6.97 6.59 1py5A1 GLN 208 HE22 -0.03 0.01 -0.48 -0.04 7.69 7.15 1py5A1 GLU 209 H 0.27 0.19 0.33 -0.55 8.60 8.85 1py5A1 GLU 209 HA 0.19 0.09 0.50 -0.75 4.29 4.32 1py5A1 GLU 209 HB2 0.01 0.04 0.15 -0.04 2.09 2.26 1py5A1 GLU 209 HB3 0.05 0.06 -0.39 -0.04 1.99 1.67 1py5A1 GLU 209 HG2 -0.02 -0.12 -0.08 -0.04 2.34 2.08 1py5A1 GLU 209 HG3 -0.06 0.08 -0.54 -0.04 2.34 1.77 1py5A1 SER 210 H -0.39 0.19 0.16 -0.55 8.46 7.88 1py5A1 SER 210 HA -1.25 0.15 0.78 -0.75 4.49 3.42 1py5A1 SER 210 HB2 -0.69 0.00 0.07 -0.04 3.95 3.29 1py5A1 SER 210 HB3 -1.41 0.00 0.12 -0.04 3.93 2.60 1py5A1 ILE 211 H -0.32 0.42 0.29 -0.55 8.25 8.10 1py5A1 ILE 211 HA -0.08 0.20 0.70 -0.75 4.18 4.25 1py5A1 ILE 211 HB -0.00 -0.03 -0.15 -0.04 1.89 1.67 1py5A1 ILE 211 HG12 0.02 0.03 -0.11 -0.04 1.49 1.38 1py5A1 ILE 211 HG13 -0.06 -0.02 -0.22 -0.04 1.21 0.87 1py5A1 ILE 211 HG23 0.12 0.00 0.02 -0.04 0.93 1.04 1py5A1 ILE 211 HD13 0.23 0.00 -0.25 -0.04 0.88 0.82 1py5A1 GLY 212 H -0.23 0.21 0.11 -0.55 8.43 7.97 1py5A1 GLY 212 HA2 -0.10 0.07 0.30 -0.51 4.01 3.77 1py5A1 GLY 212 HA3 -0.07 0.13 0.54 -0.51 4.01 4.10 1py5A1 LYS 213 H -0.09 0.20 0.14 -0.55 8.42 8.11 1py5A1 LYS 213 HA -0.11 0.10 1.00 -0.75 4.32 4.55 1py5A1 LYS 213 HB2 -0.08 -0.03 0.13 -0.04 1.87 1.85 1py5A1 LYS 213 HB3 -0.09 0.05 -0.16 -0.04 1.79 1.56 1py5A1 LYS 213 HG2 -0.07 0.12 0.02 -0.04 1.46 1.49 1py5A1 LYS 213 HG3 -0.10 -0.06 -0.06 -0.04 1.46 1.20 1py5A1 LYS 213 HD2 -0.04 0.03 -0.04 -0.04 1.69 1.59 1py5A1 LYS 213 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 1py5A1 LYS 213 HE2 -0.06 -0.02 0.00 -0.04 2.99 2.88 1py5A1 LYS 213 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 1py5A1 GLY 214 H -0.12 0.28 -0.01 -0.55 8.43 8.03 1py5A1 GLY 214 HA2 -0.27 0.10 0.77 -0.51 4.01 4.10 1py5A1 GLY 214 HA3 -0.23 0.12 0.21 -0.51 4.01 3.60 1py5A1 ARG 215 H -0.46 0.16 0.09 -0.55 8.46 7.70 1py5A1 ARG 215 HA -0.13 0.05 0.27 -0.75 4.34 3.77 1py5A1 ARG 215 HB2 -0.58 -0.00 -0.02 -0.04 1.90 1.25 1py5A1 ARG 215 HB3 -0.03 0.03 0.07 -0.04 1.80 1.83 1py5A1 ARG 215 HG2 -0.17 0.03 0.07 -0.04 1.67 1.56 1py5A1 ARG 215 HG3 -0.39 -0.04 0.09 -0.04 1.67 1.29 1py5A1 ARG 215 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1py5A1 ARG 215 HD3 -0.07 -0.02 0.01 -0.04 3.22 3.10 1py5A1 PHE 216 H -0.70 -0.14 -1.23 -0.55 8.34 5.72 1py5A1 PHE 216 HA -0.00 0.10 0.82 -0.75 4.62 4.78 1py5A1 PHE 216 HB2 -0.03 -0.03 -0.12 -0.04 3.15 2.93 1py5A1 PHE 216 HB3 0.05 0.02 -0.04 -0.04 3.06 3.05 1py5A1 PHE 216 HD2 0.04 0.05 -0.27 -0.04 7.28 7.05 1py5A1 PHE 216 HE2 0.04 0.02 -0.09 -0.04 7.38 7.32 1py5A1 PHE 216 HZ 0.04 0.04 -0.07 -0.04 7.32 7.28 1py5A1 GLY 217 H 0.04 0.03 0.17 -0.55 8.43 8.13 1py5A1 GLY 217 HA2 -0.05 -0.07 0.46 -0.51 4.01 3.85 1py5A1 GLY 217 HA3 -0.24 0.04 0.53 -0.51 4.01 3.83 1py5A1 GLU 218 H -0.10 0.34 0.43 -0.55 8.60 8.72 1py5A1 GLU 218 HA -0.09 -0.20 0.59 -0.75 4.29 3.83 1py5A1 GLU 218 HB2 -0.05 0.24 0.22 -0.04 2.09 2.46 1py5A1 GLU 218 HB3 0.03 -0.07 -0.12 -0.04 1.99 1.79 1py5A1 GLU 218 HG2 -0.23 -0.40 0.41 -0.04 2.34 2.08 1py5A1 GLU 218 HG3 -0.16 -0.04 0.06 -0.04 2.34 2.16 1py5A1 VAL 219 H -0.17 0.58 0.43 -0.55 8.24 8.53 1py5A1 VAL 219 HA 0.02 0.33 1.37 -0.75 4.13 5.10 1py5A1 VAL 219 HB -0.06 -0.05 0.04 -0.04 2.12 2.01 1py5A1 VAL 219 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 1py5A1 VAL 219 HG23 -0.01 -0.01 -0.24 -0.04 0.95 0.65 1py5A1 TRP 220 H 0.13 0.73 0.49 -0.55 7.97 8.77 1py5A1 TRP 220 HA -0.06 0.18 1.19 -0.75 4.62 5.18 1py5A1 TRP 220 HB2 -0.21 0.00 0.06 -0.04 3.23 3.04 1py5A1 TRP 220 HB3 -0.10 -0.03 -0.02 -0.04 3.23 3.03 1py5A1 TRP 220 HD1 -0.15 -0.00 -0.23 -0.04 7.22 6.80 1py5A1 TRP 220 HE1 -0.04 0.00 -0.14 -0.04 10.20 9.99 1py5A1 TRP 220 HE3 -0.03 -0.08 -0.27 -0.04 7.59 7.17 1py5A1 TRP 220 HZ2 0.01 0.02 -0.07 -0.04 7.44 7.36 1py5A1 TRP 220 HZ3 0.00 0.07 -0.19 -0.04 7.13 6.98 1py5A1 TRP 220 HH2 0.02 0.04 -0.06 -0.04 7.19 7.14 1py5A1 ARG 221 H 0.09 0.83 0.44 -0.55 8.46 9.26 1py5A1 ARG 221 HA -0.13 0.17 0.88 -0.75 4.34 4.50 1py5A1 ARG 221 HB2 -0.09 0.01 0.10 -0.04 1.90 1.88 1py5A1 ARG 221 HB3 -0.10 -0.08 0.22 -0.04 1.80 1.80 1py5A1 ARG 221 HG2 -1.00 0.04 0.05 -0.04 1.67 0.72 1py5A1 ARG 221 HG3 -1.13 -0.02 -0.03 -0.04 1.67 0.45 1py5A1 ARG 221 HD2 -0.27 0.07 -0.15 -0.04 3.22 2.83 1py5A1 ARG 221 HD3 -0.50 -0.02 -0.05 -0.04 3.22 2.61 1py5A1 GLY 222 H -0.06 0.93 0.39 -0.55 8.43 9.15 1py5A1 GLY 222 HA2 0.04 0.19 1.02 -0.51 4.01 4.75 1py5A1 GLY 222 HA3 0.04 -0.04 0.16 -0.51 4.01 3.67 1py5A1 LYS 223 H 0.09 0.39 0.22 -0.55 8.42 8.56 1py5A1 LYS 223 HA 0.07 0.40 0.98 -0.75 4.32 5.01 1py5A1 LYS 223 HB2 0.03 0.01 -0.11 -0.04 1.87 1.76 1py5A1 LYS 223 HB3 0.06 -0.02 0.17 -0.04 1.79 1.96 1py5A1 LYS 223 HG2 0.03 -0.02 -0.10 -0.04 1.46 1.33 1py5A1 LYS 223 HG3 0.05 -0.11 -0.31 -0.04 1.46 1.05 1py5A1 LYS 223 HD2 0.01 -0.05 -0.30 -0.04 1.69 1.31 1py5A1 LYS 223 HD3 0.02 0.10 -0.38 -0.04 1.68 1.38 1py5A1 LYS 223 HE2 0.01 0.01 -0.14 -0.04 2.99 2.82 1py5A1 LYS 223 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.84 1py5A1 TRP 224 H 0.22 0.77 0.16 -0.55 7.97 8.57 1py5A1 TRP 224 HA 0.02 0.28 0.96 -0.75 4.62 5.12 1py5A1 TRP 224 HB2 0.04 -0.04 -0.19 -0.04 3.23 2.99 1py5A1 TRP 224 HB3 0.01 0.02 -0.01 -0.04 3.23 3.20 1py5A1 TRP 224 HD1 0.01 0.20 -0.10 -0.04 7.22 7.30 1py5A1 TRP 224 HE1 -0.00 0.04 -0.04 -0.04 10.20 10.15 1py5A1 TRP 224 HE3 -0.00 0.00 -0.12 -0.04 7.59 7.42 1py5A1 TRP 224 HZ2 -0.01 -0.00 -0.09 -0.04 7.44 7.30 1py5A1 TRP 224 HZ3 -0.02 0.01 -0.08 -0.04 7.13 7.00 1py5A1 TRP 224 HH2 -0.01 0.01 -0.07 -0.04 7.19 7.08 1py5A1 ARG 225 H -0.11 0.28 0.12 -0.55 8.46 8.20 1py5A1 ARG 225 HA -0.21 0.04 0.34 -0.75 4.34 3.76 1py5A1 ARG 225 HB2 -0.88 0.08 -0.12 -0.04 1.90 0.94 1py5A1 ARG 225 HB3 -0.42 0.01 0.19 -0.04 1.80 1.54 1py5A1 ARG 225 HG2 -0.37 0.02 0.07 -0.04 1.67 1.35 1py5A1 ARG 225 HG3 -1.20 -0.02 -0.05 -0.04 1.67 0.37 1py5A1 ARG 225 HD2 -1.06 0.01 -0.04 -0.04 3.22 2.08 1py5A1 ARG 225 HD3 -0.41 -0.00 0.01 -0.04 3.22 2.78 1py5A1 GLY 226 H -0.04 0.06 -0.29 -0.55 8.43 7.61 1py5A1 GLY 226 HA2 -0.03 -0.02 0.24 -0.51 4.01 3.69 1py5A1 GLY 226 HA3 -0.06 0.11 0.45 -0.51 4.01 4.00 1py5A1 GLU 227 H -0.00 0.53 -0.38 -0.55 8.60 8.19 1py5A1 GLU 227 HA 0.02 0.16 1.02 -0.75 4.29 4.74 1py5A1 GLU 227 HB2 0.08 0.08 0.04 -0.04 2.09 2.25 1py5A1 GLU 227 HB3 0.06 0.01 0.09 -0.04 1.99 2.12 1py5A1 GLU 227 HG2 -0.01 -0.02 -0.08 -0.04 2.34 2.19 1py5A1 GLU 227 HG3 -0.07 0.14 -0.15 -0.04 2.34 2.23 1py5A1 GLU 228 H 0.04 0.09 0.20 -0.55 8.60 8.38 1py5A1 GLU 228 HA -0.05 0.31 0.73 -0.75 4.29 4.53 1py5A1 GLU 228 HB2 0.09 -0.05 0.11 -0.04 2.09 2.20 1py5A1 GLU 228 HB3 -0.38 -0.02 0.06 -0.04 1.99 1.62 1py5A1 GLU 228 HG2 0.02 -0.01 0.07 -0.04 2.34 2.38 1py5A1 GLU 228 HG3 -0.04 -0.02 0.01 -0.04 2.34 2.25 1py5A1 VAL 229 H -0.09 0.55 0.34 -0.55 8.24 8.48 1py5A1 VAL 229 HA 0.07 0.05 0.59 -0.75 4.13 4.09 1py5A1 VAL 229 HB 0.14 0.07 -0.22 -0.04 2.12 2.07 1py5A1 VAL 229 HG13 0.08 -0.01 -0.37 -0.04 0.97 0.63 1py5A1 VAL 229 HG23 -0.01 0.14 -0.01 -0.04 0.95 1.02 1py5A1 ALA 230 H 0.05 0.53 -0.05 -0.55 8.40 8.38 1py5A1 ALA 230 HA 0.06 0.23 0.98 -0.75 4.34 4.85 1py5A1 ALA 230 HB3 0.12 -0.02 0.04 -0.04 1.41 1.51 1py5A1 VAL 231 H 0.00 0.56 0.41 -0.55 8.24 8.66 1py5A1 VAL 231 HA -0.08 0.35 1.08 -0.75 4.13 4.73 1py5A1 VAL 231 HB -0.33 -0.07 0.05 -0.04 2.12 1.73 1py5A1 VAL 231 HG13 -1.14 -0.01 -0.21 -0.04 0.97 -0.43 1py5A1 VAL 231 HG23 -0.13 0.01 -0.31 -0.04 0.95 0.47 1py5A1 LYS 232 H 0.01 0.72 0.38 -0.55 8.42 8.98 1py5A1 LYS 232 HA -0.00 0.32 1.07 -0.75 4.32 4.96 1py5A1 LYS 232 HB2 0.09 -0.03 0.04 -0.04 1.87 1.93 1py5A1 LYS 232 HB3 0.25 -0.04 0.22 -0.04 1.79 2.18 1py5A1 LYS 232 HG2 -0.28 -0.05 -0.14 -0.04 1.46 0.95 1py5A1 LYS 232 HG3 -0.08 0.13 0.08 -0.04 1.46 1.55 1py5A1 LYS 232 HD2 0.12 -0.02 -0.05 -0.04 1.69 1.70 1py5A1 LYS 232 HD3 0.28 -0.02 -0.04 -0.04 1.68 1.85 1py5A1 LYS 232 HE2 -0.03 -0.01 -0.11 -0.04 2.99 2.80 1py5A1 LYS 232 HE3 0.05 0.07 -0.04 -0.04 2.99 3.03 1py5A1 ILE 233 H -0.02 0.31 0.23 -0.55 8.25 8.22 1py5A1 ILE 233 HA 0.12 0.25 0.85 -0.75 4.18 4.64 1py5A1 ILE 233 HB 0.03 -0.00 0.05 -0.04 1.89 1.93 1py5A1 ILE 233 HG12 -1.05 0.01 -0.19 -0.04 1.49 0.22 1py5A1 ILE 233 HG13 -0.47 -0.06 -0.27 -0.04 1.21 0.38 1py5A1 ILE 233 HG23 0.18 -0.01 -0.17 -0.04 0.93 0.89 1py5A1 ILE 233 HD13 -0.43 0.01 -0.11 -0.04 0.88 0.32 1py5A1 PHE 234 H 0.44 0.46 0.28 -0.55 8.34 8.96 1py5A1 PHE 234 HA 0.13 0.15 0.97 -0.75 4.62 5.12 1py5A1 PHE 234 HB2 0.06 0.03 0.16 -0.04 3.15 3.36 1py5A1 PHE 234 HB3 0.14 -0.11 -0.25 -0.04 3.06 2.80 1py5A1 PHE 234 HD2 0.27 0.17 -0.14 -0.04 7.28 7.54 1py5A1 PHE 234 HE2 0.25 0.05 -0.18 -0.04 7.38 7.46 1py5A1 PHE 234 HZ 0.21 0.01 -0.15 -0.04 7.32 7.36 1py5A1 SER 235 H 0.08 0.19 0.19 -0.55 8.46 8.38 1py5A1 SER 235 HA 0.07 0.19 0.29 -0.75 4.49 4.28 1py5A1 SER 235 HB2 0.04 0.10 0.20 -0.04 3.95 4.26 1py5A1 SER 235 HB3 0.08 -0.06 0.20 -0.04 3.93 4.10 1py5A1 SER 236 H 0.15 0.80 -0.39 -0.55 8.46 8.47 1py5A1 SER 236 HA 0.07 0.05 0.40 -0.75 4.49 4.25 1py5A1 SER 236 HB2 0.02 0.01 0.38 -0.04 3.95 4.33 1py5A1 SER 236 HB3 0.02 0.02 0.09 -0.04 3.93 4.02 1py5A1 ARG 237 H 0.05 0.63 0.42 -0.55 8.46 9.00 1py5A1 ARG 237 HA 0.06 0.08 0.43 -0.75 4.34 4.16 1py5A1 ARG 237 HB2 0.04 0.05 0.20 -0.04 1.90 2.15 1py5A1 ARG 237 HB3 0.06 0.02 0.05 -0.04 1.80 1.90 1py5A1 ARG 237 HG2 0.04 0.00 0.12 -0.04 1.67 1.79 1py5A1 ARG 237 HG3 0.04 0.04 0.06 -0.04 1.67 1.77 1py5A1 ARG 237 HD2 0.08 0.02 -0.10 -0.04 3.22 3.17 1py5A1 ARG 237 HD3 0.07 -0.08 0.14 -0.04 3.22 3.31 1py5A1 GLU 238 H 0.14 0.03 -1.03 -0.55 8.60 7.21 1py5A1 GLU 238 HA 0.18 0.22 0.38 -0.75 4.29 4.31 1py5A1 GLU 238 HB2 0.16 0.07 0.00 -0.04 2.09 2.29 1py5A1 GLU 238 HB3 0.30 -0.18 -0.13 -0.04 1.99 1.94 1py5A1 GLU 238 HG2 0.50 -0.02 0.05 -0.04 2.34 2.83 1py5A1 GLU 238 HG3 0.21 0.11 -0.00 -0.04 2.34 2.62 1py5A1 GLU 239 H 0.16 0.96 -0.55 -0.55 8.60 8.62 1py5A1 GLU 239 HA 0.20 -0.08 0.45 -0.75 4.29 4.10 1py5A1 GLU 239 HB2 0.09 0.06 0.16 -0.04 2.09 2.36 1py5A1 GLU 239 HB3 0.10 0.10 0.08 -0.04 1.99 2.23 1py5A1 GLU 239 HG2 0.16 -0.05 0.09 -0.04 2.34 2.49 1py5A1 GLU 239 HG3 0.11 0.08 -0.00 -0.04 2.34 2.49 1py5A1 ARG 240 H 0.12 0.31 -0.32 -0.55 8.46 8.02 1py5A1 ARG 240 HA 0.08 0.05 0.30 -0.75 4.34 4.02 1py5A1 ARG 240 HB2 0.09 -0.01 0.00 -0.04 1.90 1.94 1py5A1 ARG 240 HB3 0.07 0.05 0.21 -0.04 1.80 2.08 1py5A1 ARG 240 HG2 0.07 0.03 0.09 -0.04 1.67 1.82 1py5A1 ARG 240 HG3 0.06 -0.02 0.05 -0.04 1.67 1.72 1py5A1 ARG 240 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 1py5A1 ARG 240 HD3 0.04 0.07 -0.01 -0.04 3.22 3.28 1py5A1 SER 241 H 0.16 -0.09 -1.53 -0.55 8.46 6.45 1py5A1 SER 241 HA 0.05 0.23 0.81 -0.75 4.49 4.82 1py5A1 SER 241 HB2 0.05 0.06 -0.19 -0.04 3.95 3.83 1py5A1 SER 241 HB3 0.36 0.04 -0.08 -0.04 3.93 4.21 1py5A1 TRP 242 H 0.02 0.24 0.30 -0.55 7.97 7.98 1py5A1 TRP 242 HA -1.22 0.07 0.40 -0.75 4.62 3.11 1py5A1 TRP 242 HB2 -0.87 -0.04 0.12 -0.04 3.23 2.40 1py5A1 TRP 242 HB3 -0.22 -0.02 0.23 -0.04 3.23 3.18 1py5A1 TRP 242 HD1 -0.43 0.04 -0.18 -0.04 7.22 6.61 1py5A1 TRP 242 HE1 0.13 0.52 -0.21 -0.04 10.20 10.60 1py5A1 TRP 242 HE3 0.07 -0.02 -0.02 -0.04 7.59 7.57 1py5A1 TRP 242 HZ2 0.08 -0.08 -0.28 -0.04 7.44 7.12 1py5A1 TRP 242 HZ3 0.16 0.04 -0.03 -0.04 7.13 7.26 1py5A1 TRP 242 HH2 0.08 0.01 -0.09 -0.04 7.19 7.16 1py5A1 PHE 243 H 0.29 0.23 0.02 -0.55 8.34 8.33 1py5A1 PHE 243 HA -0.71 0.05 0.35 -0.75 4.62 3.56 1py5A1 PHE 243 HB2 0.11 -0.02 0.09 -0.04 3.15 3.29 1py5A1 PHE 243 HB3 -0.02 0.05 0.03 -0.04 3.06 3.08 1py5A1 PHE 243 HD2 -0.07 0.00 -0.11 -0.04 7.28 7.06 1py5A1 PHE 243 HE2 -0.05 0.03 -0.03 -0.04 7.38 7.28 1py5A1 PHE 243 HZ -0.05 0.03 -0.02 -0.04 7.32 7.24 1py5A1 ARG 244 H 0.04 0.11 -0.38 -0.55 8.46 7.67 1py5A1 ARG 244 HA -0.11 0.05 0.37 -0.75 4.34 3.89 1py5A1 ARG 244 HB2 0.04 0.03 0.08 -0.04 1.90 2.01 1py5A1 ARG 244 HB3 -0.02 0.03 0.12 -0.04 1.80 1.89 1py5A1 ARG 244 HG2 -0.03 0.02 0.04 -0.04 1.67 1.67 1py5A1 ARG 244 HG3 -0.07 0.15 -0.11 -0.04 1.67 1.60 1py5A1 ARG 244 HD2 -0.10 -0.15 0.08 -0.04 3.22 3.00 1py5A1 ARG 244 HD3 -0.01 -0.04 0.06 -0.04 3.22 3.19 1py5A1 GLU 245 H -0.13 0.74 -0.06 -0.55 8.60 8.61 1py5A1 GLU 245 HA -0.08 0.04 0.30 -0.75 4.29 3.79 1py5A1 GLU 245 HB2 0.08 0.09 0.12 -0.04 2.09 2.35 1py5A1 GLU 245 HB3 -0.01 0.05 0.07 -0.04 1.99 2.06 1py5A1 GLU 245 HG2 0.37 0.03 -0.12 -0.04 2.34 2.57 1py5A1 GLU 245 HG3 0.15 -0.11 -0.12 -0.04 2.34 2.21 1py5A1 ALA 246 H -0.49 0.59 -0.23 -0.55 8.40 7.72 1py5A1 ALA 246 HA -0.38 -0.01 0.34 -0.75 4.34 3.53 1py5A1 ALA 246 HB3 -0.80 0.01 0.08 -0.04 1.41 0.65 1py5A1 GLU 247 H -0.60 0.74 -0.07 -0.55 8.60 8.12 1py5A1 GLU 247 HA -0.42 -0.08 0.40 -0.75 4.29 3.44 1py5A1 GLU 247 HB2 -0.76 0.00 0.11 -0.04 2.09 1.41 1py5A1 GLU 247 HB3 -0.32 0.20 0.21 -0.04 1.99 2.04 1py5A1 GLU 247 HG2 -0.17 0.03 -0.21 -0.04 2.34 1.94 1py5A1 GLU 247 HG3 -0.22 -0.08 0.02 -0.04 2.34 2.02 1py5A1 ILE 248 H -0.24 0.63 -0.08 -0.55 8.25 8.01 1py5A1 ILE 248 HA -0.18 0.00 0.30 -0.75 4.18 3.55 1py5A1 ILE 248 HB -0.27 -0.01 0.03 -0.04 1.89 1.60 1py5A1 ILE 248 HG12 -0.17 0.19 0.02 -0.04 1.49 1.49 1py5A1 ILE 248 HG13 -0.16 0.13 -0.07 -0.04 1.21 1.06 1py5A1 ILE 248 HG23 -0.24 -0.01 -0.18 -0.04 0.93 0.45 1py5A1 ILE 248 HD13 -0.12 -0.01 -0.17 -0.04 0.88 0.53 1py5A1 TYR 249 H -0.20 0.50 -0.19 -0.55 8.29 7.84 1py5A1 TYR 249 HA -0.20 0.02 0.38 -0.75 4.56 4.00 1py5A1 TYR 249 HB2 -0.68 0.15 0.12 -0.04 3.06 2.61 1py5A1 TYR 249 HB3 -1.12 -0.05 0.01 -0.04 2.98 1.77 1py5A1 TYR 249 HD2 -0.05 0.15 -0.01 -0.04 7.15 7.20 1py5A1 TYR 249 HE2 0.10 0.03 -0.04 -0.04 6.85 6.89 1py5A1 GLN 250 H -0.30 0.25 -0.59 -0.55 8.47 7.29 1py5A1 GLN 250 HA -0.16 0.22 1.04 -0.75 4.36 4.71 1py5A1 GLN 250 HB2 -0.27 -0.01 0.14 -0.04 2.15 1.97 1py5A1 GLN 250 HB3 -0.13 -0.07 -0.09 -0.04 2.02 1.69 1py5A1 GLN 250 HG2 -0.08 0.00 -0.08 -0.04 2.40 2.20 1py5A1 GLN 250 HG3 -0.68 0.06 -0.15 -0.04 2.39 1.57 1py5A1 GLN 250 HE21 -0.11 -0.08 -0.05 -0.04 6.97 6.68 1py5A1 GLN 250 HE22 -0.24 0.02 -0.09 -0.04 7.69 7.33 1py5A1 THR 251 H -0.18 0.46 0.25 -0.55 8.28 8.26 1py5A1 THR 251 HA -0.07 -0.04 0.32 -0.75 4.39 3.83 1py5A1 THR 251 HB -0.08 -0.09 0.13 -0.04 4.32 4.25 1py5A1 THR 251 HG23 -0.16 0.12 0.15 -0.04 1.22 1.29 1py5A1 VAL 252 H -0.08 0.14 -1.12 -0.55 8.24 6.62 1py5A1 VAL 252 HA -0.04 0.12 0.90 -0.75 4.13 4.36 1py5A1 VAL 252 HB -0.05 0.01 -0.13 -0.04 2.12 1.92 1py5A1 VAL 252 HG13 -0.05 -0.02 -0.02 -0.04 0.97 0.84 1py5A1 VAL 252 HG23 -0.09 0.01 -0.16 -0.04 0.95 0.67 1py5A1 MET 253 H -0.00 0.18 0.12 -0.55 8.47 8.22 1py5A1 MET 253 HA 0.05 0.14 0.64 -0.75 4.52 4.59 1py5A1 MET 253 HB2 0.02 0.13 0.17 -0.04 2.15 2.43 1py5A1 MET 253 HB3 0.05 -0.01 0.25 -0.04 2.03 2.28 1py5A1 MET 253 HG2 0.05 0.01 0.05 -0.04 2.63 2.69 1py5A1 MET 253 HG3 0.07 -0.07 0.07 -0.04 2.56 2.59 1py5A1 MET 253 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 1py5A1 LEU 254 H 0.06 0.54 -0.48 -0.55 8.37 7.94 1py5A1 LEU 254 HA 0.26 0.15 0.51 -0.75 4.35 4.52 1py5A1 LEU 254 HB2 0.04 0.18 0.01 -0.04 1.64 1.83 1py5A1 LEU 254 HB3 0.11 -0.07 0.17 -0.04 1.64 1.81 1py5A1 LEU 254 HG -0.01 -0.01 -0.17 -0.04 1.64 1.41 1py5A1 LEU 254 HD13 -0.09 0.03 -0.11 -0.04 0.93 0.73 1py5A1 LEU 254 HD23 0.08 0.00 -0.13 -0.04 0.89 0.81 1py5A1 ARG 255 H 0.17 0.34 -0.29 -0.55 8.46 8.13 1py5A1 ARG 255 HA 0.12 0.17 0.87 -0.75 4.34 4.75 1py5A1 ARG 255 HB2 0.07 -0.00 0.12 -0.04 1.90 2.04 1py5A1 ARG 255 HB3 0.06 -0.04 -0.00 -0.04 1.80 1.78 1py5A1 ARG 255 HG2 0.08 -0.02 -0.02 -0.04 1.67 1.67 1py5A1 ARG 255 HG3 0.11 0.08 -0.14 -0.04 1.67 1.69 1py5A1 ARG 255 HD2 0.10 -0.08 -0.26 -0.04 3.22 2.94 1py5A1 ARG 255 HD3 0.07 -0.01 -0.02 -0.04 3.22 3.22 1py5A1 HIS 256 H 0.10 0.43 0.10 -0.55 8.41 8.50 1py5A1 HIS 256 HA -0.18 0.11 0.67 -0.75 4.63 4.47 1py5A1 HIS 256 HB2 -0.75 0.16 -0.34 -0.04 3.26 2.29 1py5A1 HIS 256 HB3 -0.09 -0.01 -0.12 -0.04 3.20 2.94 1py5A1 HIS 256 HD2 -0.66 0.11 0.03 -0.04 6.97 6.41 1py5A1 HIS 256 HE1 -0.01 -0.02 -0.21 -0.04 7.75 7.47 1py5A1 GLU 257 H -0.49 0.19 0.10 -0.55 8.60 7.86 1py5A1 GLU 257 HA -0.05 0.08 0.38 -0.75 4.29 3.95 1py5A1 GLU 257 HB2 -0.09 0.01 0.05 -0.04 2.09 2.02 1py5A1 GLU 257 HB3 -0.14 0.02 0.11 -0.04 1.99 1.94 1py5A1 GLU 257 HG2 -0.34 -0.03 -0.05 -0.04 2.34 1.88 1py5A1 GLU 257 HG3 -0.16 0.02 -0.04 -0.04 2.34 2.12 1py5A1 ASN 258 H 0.28 0.01 -0.53 -0.55 8.53 7.74 1py5A1 ASN 258 HA 0.07 0.41 1.01 -0.75 4.76 5.50 1py5A1 ASN 258 HB2 0.35 -0.04 -0.01 -0.04 2.88 3.13 1py5A1 ASN 258 HB3 0.11 0.01 0.12 -0.04 2.79 2.98 1py5A1 ASN 258 HD21 0.00 -0.09 -0.09 -0.04 7.03 6.81 1py5A1 ASN 258 HD22 0.01 0.49 -0.03 -0.04 7.74 8.18 1py5A1 ILE 259 H 0.14 0.66 -0.30 -0.55 8.25 8.20 1py5A1 ILE 259 HA 0.13 -0.01 0.80 -0.75 4.18 4.34 1py5A1 ILE 259 HB 0.18 0.02 0.03 -0.04 1.89 2.08 1py5A1 ILE 259 HG12 0.09 -0.03 -0.02 -0.04 1.49 1.49 1py5A1 ILE 259 HG13 0.11 -0.17 -0.56 -0.04 1.21 0.54 1py5A1 ILE 259 HG23 0.16 0.06 -0.12 -0.04 0.93 0.98 1py5A1 ILE 259 HD13 0.19 0.03 -0.15 -0.04 0.88 0.90 1py5A1 LEU 260 H 0.19 0.69 0.05 -0.55 8.37 8.75 1py5A1 LEU 260 HA 0.23 -0.08 0.30 -0.75 4.35 4.04 1py5A1 LEU 260 HB2 0.23 0.00 -0.00 -0.04 1.64 1.83 1py5A1 LEU 260 HB3 0.38 -0.01 0.12 -0.04 1.64 2.10 1py5A1 LEU 260 HG 0.13 0.09 -0.41 -0.04 1.64 1.41 1py5A1 LEU 260 HD13 0.21 -0.01 -0.04 -0.04 0.93 1.04 1py5A1 LEU 260 HD23 0.16 -0.03 -0.07 -0.04 0.89 0.90 1py5A1 GLY 261 H 0.20 0.00 0.18 -0.55 8.43 8.27 1py5A1 GLY 261 HA2 0.17 0.15 0.53 -0.51 4.01 4.34 1py5A1 GLY 261 HA3 0.12 -0.04 0.37 -0.51 4.01 3.94 1py5A1 PHE 262 H 0.26 0.24 0.24 -0.55 8.34 8.52 1py5A1 PHE 262 HA -0.18 -0.01 0.76 -0.75 4.62 4.44 1py5A1 PHE 262 HB2 -0.14 0.01 0.07 -0.04 3.15 3.04 1py5A1 PHE 262 HB3 0.05 0.10 0.17 -0.04 3.06 3.34 1py5A1 PHE 262 HD2 -0.26 -0.01 -0.12 -0.04 7.28 6.85 1py5A1 PHE 262 HE2 -0.09 -0.03 -0.16 -0.04 7.38 7.06 1py5A1 PHE 262 HZ -0.09 -0.14 -0.31 -0.04 7.32 6.74 1py5A1 ILE 263 H -0.56 0.47 0.46 -0.55 8.25 8.07 1py5A1 ILE 263 HA -0.30 0.16 0.80 -0.75 4.18 4.09 1py5A1 ILE 263 HB -0.35 0.04 -0.16 -0.04 1.89 1.37 1py5A1 ILE 263 HG12 -0.06 0.03 -0.17 -0.04 1.49 1.25 1py5A1 ILE 263 HG13 -0.12 -0.06 -0.27 -0.04 1.21 0.72 1py5A1 ILE 263 HG23 -0.41 -0.02 -0.20 -0.04 0.93 0.26 1py5A1 ILE 263 HD13 -0.03 0.02 -0.24 -0.04 0.88 0.59 1py5A1 ALA 264 H -0.77 0.44 0.34 -0.55 8.40 7.86 1py5A1 ALA 264 HA -0.61 0.20 0.53 -0.75 4.34 3.70 1py5A1 ALA 264 HB3 -0.23 0.02 -0.13 -0.04 1.41 1.03 1py5A1 ALA 265 H 0.10 0.32 0.16 -0.55 8.40 8.43 1py5A1 ALA 265 HA 0.32 0.29 0.88 -0.75 4.34 5.08 1py5A1 ALA 265 HB3 0.05 0.02 0.05 -0.04 1.41 1.48 1py5A1 ASP 266 H 0.47 0.34 0.14 -0.55 8.40 8.79 1py5A1 ASP 266 HA 0.18 0.23 1.01 -0.75 4.63 5.29 1py5A1 ASP 266 HB2 0.04 -0.04 -0.14 -0.04 2.71 2.54 1py5A1 ASP 266 HB3 -0.08 -0.03 0.07 -0.04 2.70 2.63 1py5A1 ASN 267 H 0.18 0.24 0.11 -0.55 8.53 8.51 1py5A1 ASN 267 HA -0.28 0.01 0.60 -0.75 4.76 4.33 1py5A1 ASN 267 HB2 0.10 0.05 0.24 -0.04 2.88 3.22 1py5A1 ASN 267 HB3 -0.04 -0.00 0.14 -0.04 2.79 2.85 1py5A1 ASN 267 HD21 0.67 0.02 0.00 -0.04 7.03 7.69 1py5A1 ASN 267 HD22 0.39 0.04 0.04 -0.04 7.74 8.17 1py5A1 LYS 268 H -0.19 0.43 0.44 -0.55 8.42 8.55 1py5A1 LYS 268 HA -0.18 0.16 0.78 -0.75 4.32 4.33 1py5A1 LYS 268 HB2 -0.45 -0.07 0.00 -0.04 1.87 1.31 1py5A1 LYS 268 HB3 -0.39 0.21 0.29 -0.04 1.79 1.85 1py5A1 LYS 268 HG2 -0.30 -0.11 0.21 -0.04 1.46 1.23 1py5A1 LYS 268 HG3 -0.30 0.02 0.06 -0.04 1.46 1.20 1py5A1 LYS 268 HD2 -0.83 -0.07 -0.09 -0.04 1.69 0.66 1py5A1 LYS 268 HD3 -0.91 -0.01 -0.01 -0.04 1.68 0.71 1py5A1 LYS 268 HE2 -0.33 -0.05 -0.00 -0.04 2.99 2.57 1py5A1 LYS 268 HE3 -0.36 0.00 -0.06 -0.04 2.99 2.53 1py5A1 ASP 269 H -0.12 0.16 -0.38 -0.55 8.40 7.52 1py5A1 ASP 269 HA -0.03 -0.42 0.48 -0.75 4.63 3.91 1py5A1 ASP 269 HB2 -0.09 -0.08 0.06 -0.04 2.71 2.56 1py5A1 ASP 269 HB3 -0.05 0.04 0.09 -0.04 2.70 2.74 1py5A1 ASN 270 H -0.11 0.88 0.57 -0.55 8.53 9.33 1py5A1 ASN 270 HA -0.15 -0.06 0.36 -0.75 4.76 4.16 1py5A1 ASN 270 HB2 -0.21 0.16 0.04 -0.04 2.88 2.82 1py5A1 ASN 270 HB3 -0.26 -0.47 0.15 -0.04 2.79 2.17 1py5A1 ASN 270 HD21 -0.32 0.06 0.04 -0.04 7.03 6.77 1py5A1 ASN 270 HD22 -0.25 -0.08 0.09 -0.04 7.74 7.45 1py5A1 GLY 271 H -0.10 0.13 0.10 -0.55 8.43 8.02 1py5A1 GLY 271 HA2 -0.03 0.12 0.37 -0.51 4.01 3.96 1py5A1 GLY 271 HA3 -0.05 -0.00 0.35 -0.51 4.01 3.79 1py5A1 THR 272 H -0.08 -0.36 -1.20 -0.55 8.28 6.09 1py5A1 THR 272 HA 0.03 0.14 0.68 -0.75 4.39 4.49 1py5A1 THR 272 HB -0.21 -0.07 -0.01 -0.04 4.32 3.98 1py5A1 THR 272 HG23 0.05 0.00 -0.06 -0.04 1.22 1.17 1py5A1 TRP 273 H -0.05 -0.18 0.05 -0.55 7.97 7.24 1py5A1 TRP 273 HA -0.02 0.18 0.18 -0.75 4.62 4.21 1py5A1 TRP 273 HB2 -0.00 -0.07 0.21 -0.04 3.23 3.33 1py5A1 TRP 273 HB3 -0.01 0.16 -0.27 -0.04 3.23 3.08 1py5A1 TRP 273 HD1 0.00 -0.02 -0.45 -0.04 7.22 6.72 1py5A1 TRP 273 HE1 0.03 0.02 -0.14 -0.04 10.20 10.08 1py5A1 TRP 273 HE3 -0.00 0.06 -0.12 -0.04 7.59 7.48 1py5A1 TRP 273 HZ2 0.00 -0.01 -0.06 -0.04 7.44 7.33 1py5A1 TRP 273 HZ3 0.00 0.01 -0.05 -0.04 7.13 7.06 1py5A1 TRP 273 HH2 -0.00 0.01 -0.04 -0.04 7.19 7.11 1py5A1 THR 274 H 0.40 0.15 0.08 -0.55 8.28 8.37 1py5A1 THR 274 HA 0.14 0.09 0.64 -0.75 4.39 4.51 1py5A1 THR 274 HB 0.08 0.00 0.21 -0.04 4.32 4.58 1py5A1 THR 274 HG23 0.04 -0.03 -0.02 -0.04 1.22 1.18 1py5A1 GLN 275 H 0.06 0.18 0.03 -0.55 8.47 8.18 1py5A1 GLN 275 HA 0.26 0.20 0.97 -0.75 4.36 5.03 1py5A1 GLN 275 HB2 0.05 -0.03 -0.11 -0.04 2.15 2.02 1py5A1 GLN 275 HB3 -0.04 0.10 0.24 -0.04 2.02 2.28 1py5A1 GLN 275 HG2 0.47 0.00 -0.04 -0.04 2.40 2.79 1py5A1 GLN 275 HG3 0.60 -0.04 -0.06 -0.04 2.39 2.84 1py5A1 GLN 275 HE21 0.01 0.01 -0.09 -0.04 6.97 6.86 1py5A1 GLN 275 HE22 -0.17 -0.01 -0.06 -0.04 7.69 7.41 1py5A1 LEU 276 H 0.07 0.24 0.08 -0.55 8.37 8.21 1py5A1 LEU 276 HA -0.40 0.10 0.95 -0.75 4.35 4.25 1py5A1 LEU 276 HB2 -0.50 -0.07 0.22 -0.04 1.64 1.25 1py5A1 LEU 276 HB3 -2.56 0.07 0.04 -0.04 1.64 -0.85 1py5A1 LEU 276 HG -0.29 -0.04 -0.10 -0.04 1.64 1.18 1py5A1 LEU 276 HD13 -0.44 0.01 0.03 -0.04 0.93 0.49 1py5A1 LEU 276 HD23 -0.73 0.02 -0.06 -0.04 0.89 0.08 1py5A1 TRP 277 H 0.33 0.44 0.29 -0.55 7.97 8.48 1py5A1 TRP 277 HA 0.27 0.28 0.97 -0.75 4.62 5.38 1py5A1 TRP 277 HB2 0.09 -0.01 0.16 -0.04 3.23 3.44 1py5A1 TRP 277 HB3 0.10 0.03 -0.11 -0.04 3.23 3.20 1py5A1 TRP 277 HD1 0.02 -0.21 -0.67 -0.04 7.22 6.32 1py5A1 TRP 277 HE1 -0.03 0.00 -0.12 -0.04 10.20 10.00 1py5A1 TRP 277 HE3 -0.04 -0.04 -0.12 -0.04 7.59 7.34 1py5A1 TRP 277 HZ2 -0.12 -0.00 -0.07 -0.04 7.44 7.20 1py5A1 TRP 277 HZ3 -0.06 0.01 -0.11 -0.04 7.13 6.93 1py5A1 TRP 277 HH2 -0.08 0.07 -0.12 -0.04 7.19 7.02 1py5A1 LEU 278 H 0.29 0.37 0.27 -0.55 8.37 8.76 1py5A1 LEU 278 HA 0.32 0.23 0.96 -0.75 4.35 5.11 1py5A1 LEU 278 HB2 0.60 0.06 0.07 -0.04 1.64 2.33 1py5A1 LEU 278 HB3 0.27 -0.10 0.15 -0.04 1.64 1.92 1py5A1 LEU 278 HG 0.18 0.08 0.08 -0.04 1.64 1.94 1py5A1 LEU 278 HD13 0.24 -0.03 -0.08 -0.04 0.93 1.03 1py5A1 LEU 278 HD23 0.11 0.01 -0.12 -0.04 0.89 0.85 1py5A1 VAL 279 H 0.01 0.84 0.34 -0.55 8.24 8.88 1py5A1 VAL 279 HA -0.03 0.30 1.19 -0.75 4.13 4.84 1py5A1 VAL 279 HB -0.24 -0.16 0.12 -0.04 2.12 1.80 1py5A1 VAL 279 HG13 -0.16 0.04 -0.12 -0.04 0.97 0.69 1py5A1 VAL 279 HG23 0.13 -0.01 -0.24 -0.04 0.95 0.79 1py5A1 SER 280 H -0.05 0.72 0.35 -0.55 8.46 8.93 1py5A1 SER 280 HA -0.15 0.03 1.03 -0.75 4.49 4.65 1py5A1 SER 280 HB2 -0.03 0.14 0.12 -0.04 3.95 4.14 1py5A1 SER 280 HB3 -0.06 -0.10 -0.16 -0.04 3.93 3.56 1py5A1 ASP 281 H -0.01 0.42 0.24 -0.55 8.40 8.51 1py5A1 ASP 281 HA -0.01 0.12 0.51 -0.75 4.63 4.50 1py5A1 ASP 281 HB2 -0.04 -0.07 0.08 -0.04 2.71 2.64 1py5A1 ASP 281 HB3 -0.19 0.00 0.07 -0.04 2.70 2.54 1py5A1 TYR 282 H -0.06 0.26 0.14 -0.55 8.29 8.09 1py5A1 TYR 282 HA -0.16 0.15 0.84 -0.75 4.56 4.64 1py5A1 TYR 282 HB2 -0.05 -0.08 -0.38 -0.04 3.06 2.52 1py5A1 TYR 282 HB3 -0.07 0.08 -0.13 -0.04 2.98 2.82 1py5A1 TYR 282 HD2 -0.03 0.00 -0.13 -0.04 7.15 6.95 1py5A1 TYR 282 HE2 -0.01 0.02 -0.09 -0.04 6.85 6.73 1py5A1 HIS 283 H -0.39 0.23 -0.03 -0.55 8.41 7.68 1py5A1 HIS 283 HA -0.30 0.11 0.90 -0.75 4.63 4.59 1py5A1 HIS 283 HB2 -0.12 -0.00 0.02 -0.04 3.26 3.12 1py5A1 HIS 283 HB3 -0.12 0.18 -0.09 -0.04 3.20 3.13 1py5A1 HIS 283 HD2 -0.07 -0.06 -0.02 -0.04 6.97 6.78 1py5A1 HIS 283 HE1 0.04 -0.04 -0.13 -0.04 7.75 7.58 1py5A1 GLU 284 H -0.47 0.18 0.02 -0.55 8.60 7.78 1py5A1 GLU 284 HA -0.48 0.05 0.27 -0.75 4.29 3.38 1py5A1 GLU 284 HB2 -0.10 0.00 0.10 -0.04 2.09 2.06 1py5A1 GLU 284 HB3 -0.26 -0.03 0.09 -0.04 1.99 1.74 1py5A1 GLU 284 HG2 -0.03 0.06 -0.24 -0.04 2.34 2.09 1py5A1 GLU 284 HG3 0.07 0.00 -0.00 -0.04 2.34 2.36 1py5A1 HIS 285 H -0.26 0.05 -0.17 -0.55 8.41 7.48 1py5A1 HIS 285 HA 0.10 0.02 0.28 -0.75 4.63 4.27 1py5A1 HIS 285 HB2 -0.06 0.31 -0.00 -0.04 3.26 3.47 1py5A1 HIS 285 HB3 0.13 -0.03 -0.03 -0.04 3.20 3.22 1py5A1 HIS 285 HD2 -0.12 0.25 -0.33 -0.04 6.97 6.72 1py5A1 HIS 285 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.75 1py5A1 GLY 286 H 0.00 0.40 -0.41 -0.55 8.43 7.87 1py5A1 GLY 286 HA2 0.02 -0.02 0.30 -0.51 4.01 3.81 1py5A1 GLY 286 HA3 0.06 0.09 0.64 -0.51 4.01 4.28 1py5A1 SER 287 H 0.07 0.09 0.21 -0.55 8.46 8.27 1py5A1 SER 287 HA 0.06 0.22 0.55 -0.75 4.49 4.57 1py5A1 SER 287 HB2 0.09 0.09 0.29 -0.04 3.95 4.38 1py5A1 SER 287 HB3 0.07 0.07 0.20 -0.04 3.93 4.23 1py5A1 LEU 288 H 0.08 0.83 0.40 -0.55 8.37 9.13 1py5A1 LEU 288 HA 0.08 0.07 0.39 -0.75 4.35 4.14 1py5A1 LEU 288 HB2 0.05 -0.01 -0.07 -0.04 1.64 1.57 1py5A1 LEU 288 HB3 0.12 0.11 0.19 -0.04 1.64 2.02 1py5A1 LEU 288 HG 0.16 -0.02 -0.20 -0.04 1.64 1.55 1py5A1 LEU 288 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.95 1py5A1 LEU 288 HD23 0.11 -0.01 -0.10 -0.04 0.89 0.86 1py5A1 PHE 289 H 0.23 0.26 -0.20 -0.55 8.34 8.08 1py5A1 PHE 289 HA -0.04 0.08 0.29 -0.75 4.62 4.20 1py5A1 PHE 289 HB2 0.04 -0.16 -0.26 -0.04 3.15 2.73 1py5A1 PHE 289 HB3 -0.02 -0.04 -0.03 -0.04 3.06 2.92 1py5A1 PHE 289 HD2 0.03 -0.03 -0.10 -0.04 7.28 7.14 1py5A1 PHE 289 HE2 0.08 0.02 -0.08 -0.04 7.38 7.36 1py5A1 PHE 289 HZ 0.00 0.03 -0.06 -0.04 7.32 7.25 1py5A1 ASP 290 H 0.14 0.02 -0.26 -0.55 8.40 7.76 1py5A1 ASP 290 HA -0.22 0.03 0.35 -0.75 4.63 4.03 1py5A1 ASP 290 HB2 0.06 0.15 0.15 -0.04 2.71 3.03 1py5A1 ASP 290 HB3 -0.02 0.10 0.02 -0.04 2.70 2.75 1py5A1 TYR 291 H 0.12 0.47 -0.27 -0.55 8.29 8.06 1py5A1 TYR 291 HA -0.09 0.01 0.32 -0.75 4.56 4.04 1py5A1 TYR 291 HB2 -0.00 0.13 0.04 -0.04 3.06 3.18 1py5A1 TYR 291 HB3 -0.02 0.04 0.16 -0.04 2.98 3.11 1py5A1 TYR 291 HD2 -0.00 0.02 -0.09 -0.04 7.15 7.04 1py5A1 TYR 291 HE2 -0.46 -0.03 -0.10 -0.04 6.85 6.22 1py5A1 LEU 292 H 0.06 0.67 0.01 -0.55 8.37 8.57 1py5A1 LEU 292 HA -0.09 0.12 0.37 -0.75 4.35 3.98 1py5A1 LEU 292 HB2 0.04 0.05 0.09 -0.04 1.64 1.78 1py5A1 LEU 292 HB3 0.23 -0.01 -0.06 -0.04 1.64 1.76 1py5A1 LEU 292 HG 0.08 0.11 -0.01 -0.04 1.64 1.77 1py5A1 LEU 292 HD13 0.12 -0.01 -0.07 -0.04 0.93 0.93 1py5A1 LEU 292 HD23 0.20 -0.05 -0.20 -0.04 0.89 0.80 1py5A1 ASN 293 H -0.49 0.42 -0.40 -0.55 8.53 7.51 1py5A1 ASN 293 HA -0.34 -0.03 0.47 -0.75 4.76 4.11 1py5A1 ASN 293 HB2 -0.66 0.12 0.16 -0.04 2.88 2.46 1py5A1 ASN 293 HB3 -0.41 -0.06 -0.02 -0.04 2.79 2.27 1py5A1 ASN 293 HD21 -2.19 -0.13 -0.10 -0.04 7.03 4.57 1py5A1 ASN 293 HD22 -2.15 0.22 -0.13 -0.04 7.74 5.63 1py5A1 ARG 294 H -0.43 0.47 -0.06 -0.55 8.46 7.89 1py5A1 ARG 294 HA -0.32 0.07 0.70 -0.75 4.34 4.03 1py5A1 ARG 294 HB2 -0.51 0.05 0.11 -0.04 1.90 1.51 1py5A1 ARG 294 HB3 -1.39 -0.00 0.02 -0.04 1.80 0.39 1py5A1 ARG 294 HG2 -0.29 -0.04 0.04 -0.04 1.67 1.35 1py5A1 ARG 294 HG3 -0.41 -0.06 0.00 -0.04 1.67 1.16 1py5A1 ARG 294 HD2 -0.52 -0.03 -0.07 -0.04 3.22 2.56 1py5A1 ARG 294 HD3 -0.30 0.07 0.22 -0.04 3.22 3.17 1py5A1 TYR 295 H -0.41 0.61 0.10 -0.55 8.29 8.05 1py5A1 TYR 295 HA -0.22 0.14 1.01 -0.75 4.56 4.74 1py5A1 TYR 295 HB2 -0.62 -0.02 -0.12 -0.04 3.06 2.25 1py5A1 TYR 295 HB3 -0.32 -0.01 0.12 -0.04 2.98 2.73 1py5A1 TYR 295 HD2 -0.84 0.02 -0.06 -0.04 7.15 6.23 1py5A1 TYR 295 HE2 -0.09 -0.03 -0.04 -0.04 6.85 6.66 1py5A1 THR 296 H -0.10 0.08 0.20 -0.55 8.28 7.91 1py5A1 THR 296 HA -0.20 0.24 0.82 -0.75 4.39 4.50 1py5A1 THR 296 HB -0.40 0.18 0.13 -0.04 4.32 4.18 1py5A1 THR 296 HG23 -0.51 0.01 -0.09 -0.04 1.22 0.59 1py5A1 VAL 297 H -0.13 0.84 0.25 -0.55 8.24 8.64 1py5A1 VAL 297 HA -0.10 0.20 1.09 -0.75 4.13 4.56 1py5A1 VAL 297 HB -0.05 0.08 -0.27 -0.04 2.12 1.84 1py5A1 VAL 297 HG13 -0.09 0.02 -0.28 -0.04 0.97 0.58 1py5A1 VAL 297 HG23 -0.04 0.03 -0.04 -0.04 0.95 0.86 1py5A1 THR 298 H -0.07 0.08 0.19 -0.55 8.28 7.94 1py5A1 THR 298 HA -0.06 0.29 0.62 -0.75 4.39 4.49 1py5A1 THR 298 HB -0.06 -0.23 0.15 -0.04 4.32 4.15 1py5A1 THR 298 HG23 -0.05 -0.02 0.19 -0.04 1.22 1.30 1py5A1 VAL 299 H -0.06 0.23 0.18 -0.55 8.24 8.04 1py5A1 VAL 299 HA -0.11 0.15 0.41 -0.75 4.13 3.82 1py5A1 VAL 299 HB -0.06 0.00 0.14 -0.04 2.12 2.16 1py5A1 VAL 299 HG13 -0.08 0.01 -0.08 -0.04 0.97 0.77 1py5A1 VAL 299 HG23 -0.07 0.03 0.03 -0.04 0.95 0.91 1py5A1 GLU 300 H -0.06 0.07 -0.09 -0.55 8.60 7.98 1py5A1 GLU 300 HA -0.06 0.13 0.39 -0.75 4.29 3.99 1py5A1 GLU 300 HB2 -0.04 0.07 0.09 -0.04 2.09 2.17 1py5A1 GLU 300 HB3 -0.05 -0.07 0.08 -0.04 1.99 1.92 1py5A1 GLU 300 HG2 -0.05 0.01 -0.28 -0.04 2.34 1.98 1py5A1 GLU 300 HG3 -0.04 0.03 -0.01 -0.04 2.34 2.28 1py5A1 GLY 301 H -0.06 -0.02 -0.25 -0.55 8.43 7.55 1py5A1 GLY 301 HA2 -0.05 0.13 0.38 -0.51 4.01 3.96 1py5A1 GLY 301 HA3 -0.04 0.03 0.28 -0.51 4.01 3.77 1py5A1 MET 302 H -0.09 0.48 -0.35 -0.55 8.47 7.97 1py5A1 MET 302 HA -0.12 0.03 0.28 -0.75 4.52 3.97 1py5A1 MET 302 HB2 -0.16 0.07 -0.02 -0.04 2.15 2.00 1py5A1 MET 302 HB3 -0.15 0.12 0.09 -0.04 2.03 2.04 1py5A1 MET 302 HG2 -0.24 -0.03 -0.34 -0.04 2.63 1.98 1py5A1 MET 302 HG3 -0.24 -0.03 -0.13 -0.04 2.56 2.12 1py5A1 MET 302 HE3 -0.21 -0.01 -0.20 -0.04 2.10 1.63 1py5A1 ILE 303 H -0.12 0.44 -0.21 -0.55 8.25 7.81 1py5A1 ILE 303 HA -0.17 0.01 0.42 -0.75 4.18 3.68 1py5A1 ILE 303 HB -0.08 0.11 0.15 -0.04 1.89 2.03 1py5A1 ILE 303 HG12 -0.12 -0.05 0.00 -0.04 1.49 1.29 1py5A1 ILE 303 HG13 -0.12 0.13 0.08 -0.04 1.21 1.26 1py5A1 ILE 303 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.67 1py5A1 ILE 303 HD13 -0.07 -0.02 -0.07 -0.04 0.88 0.68 1py5A1 LYS 304 H -0.08 0.59 -0.08 -0.55 8.42 8.29 1py5A1 LYS 304 HA -0.06 -0.04 0.35 -0.75 4.32 3.82 1py5A1 LYS 304 HB2 -0.06 0.15 0.24 -0.04 1.87 2.15 1py5A1 LYS 304 HB3 -0.05 0.05 0.03 -0.04 1.79 1.78 1py5A1 LYS 304 HG2 -0.05 0.13 0.10 -0.04 1.46 1.59 1py5A1 LYS 304 HG3 -0.05 -0.09 -0.08 -0.04 1.46 1.21 1py5A1 LYS 304 HD2 -0.04 -0.06 0.01 -0.04 1.69 1.55 1py5A1 LYS 304 HD3 -0.04 -0.04 -0.03 -0.04 1.68 1.54 1py5A1 LYS 304 HE2 -0.04 0.01 -0.09 -0.04 2.99 2.83 1py5A1 LYS 304 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.84 1py5A1 LEU 305 H -0.09 0.67 -0.16 -0.55 8.37 8.25 1py5A1 LEU 305 HA -0.07 -0.05 0.39 -0.75 4.35 3.87 1py5A1 LEU 305 HB2 -0.09 0.08 0.10 -0.04 1.64 1.69 1py5A1 LEU 305 HB3 -0.04 -0.09 -0.07 -0.04 1.64 1.40 1py5A1 LEU 305 HG -0.04 0.36 0.07 -0.04 1.64 1.98 1py5A1 LEU 305 HD13 0.07 -0.04 -0.18 -0.04 0.93 0.74 1py5A1 LEU 305 HD23 -0.11 -0.03 -0.16 -0.04 0.89 0.54 1py5A1 ALA 306 H -0.21 0.66 -0.04 -0.55 8.40 8.26 1py5A1 ALA 306 HA -0.29 -0.01 0.43 -0.75 4.34 3.71 1py5A1 ALA 306 HB3 -0.86 0.01 0.09 -0.04 1.41 0.61 1py5A1 LEU 307 H -0.12 0.89 -0.11 -0.55 8.37 8.49 1py5A1 LEU 307 HA -0.01 -0.00 0.43 -0.75 4.35 4.01 1py5A1 LEU 307 HB2 -0.06 0.04 0.01 -0.04 1.64 1.60 1py5A1 LEU 307 HB3 -0.04 0.08 0.11 -0.04 1.64 1.75 1py5A1 LEU 307 HG 0.01 -0.05 -0.25 -0.04 1.64 1.30 1py5A1 LEU 307 HD13 0.01 -0.05 -0.08 -0.04 0.93 0.77 1py5A1 LEU 307 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1py5A1 SER 308 H -0.03 0.67 -0.00 -0.55 8.46 8.56 1py5A1 SER 308 HA 0.03 -0.00 0.37 -0.75 4.49 4.13 1py5A1 SER 308 HB2 -0.00 0.11 0.10 -0.04 3.95 4.11 1py5A1 SER 308 HB3 -0.02 0.06 0.20 -0.04 3.93 4.13 1py5A1 THR 309 H 0.03 0.55 -0.24 -0.55 8.28 8.08 1py5A1 THR 309 HA 0.05 -0.02 0.30 -0.75 4.39 3.97 1py5A1 THR 309 HB 0.24 0.15 0.07 -0.04 4.32 4.74 1py5A1 THR 309 HG23 0.12 -0.03 -0.13 -0.04 1.22 1.13 1py5A1 ALA 310 H 0.13 0.52 -0.24 -0.55 8.40 8.27 1py5A1 ALA 310 HA 0.06 -0.04 0.45 -0.75 4.34 4.06 1py5A1 ALA 310 HB3 0.16 0.04 0.06 -0.04 1.41 1.63 1py5A1 SER 311 H 0.06 0.83 0.03 -0.55 8.46 8.83 1py5A1 SER 311 HA 0.04 -0.02 0.39 -0.75 4.49 4.15 1py5A1 SER 311 HB2 0.16 0.06 0.02 -0.04 3.95 4.15 1py5A1 SER 311 HB3 0.15 -0.05 0.05 -0.04 3.93 4.04 1py5A1 GLY 312 H 0.04 0.54 -0.37 -0.55 8.43 8.09 1py5A1 GLY 312 HA2 -0.13 -0.05 0.35 -0.51 4.01 3.68 1py5A1 GLY 312 HA3 0.02 0.16 0.33 -0.51 4.01 4.01 1py5A1 LEU 313 H -0.05 0.62 0.05 -0.55 8.37 8.45 1py5A1 LEU 313 HA -0.16 0.03 0.48 -0.75 4.35 3.95 1py5A1 LEU 313 HB2 -0.11 0.04 0.13 -0.04 1.64 1.66 1py5A1 LEU 313 HB3 -0.16 0.05 0.09 -0.04 1.64 1.58 1py5A1 LEU 313 HG -1.21 -0.04 0.02 -0.04 1.64 0.37 1py5A1 LEU 313 HD13 -0.06 -0.02 0.06 -0.04 0.93 0.86 1py5A1 LEU 313 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 1py5A1 ALA 314 H -0.08 0.67 -0.31 -0.55 8.40 8.14 1py5A1 ALA 314 HA -0.04 -0.13 0.41 -0.75 4.34 3.82 1py5A1 ALA 314 HB3 0.01 0.04 -0.03 -0.04 1.41 1.38 1py5A1 HIS 315 H -0.09 0.50 -0.25 -0.55 8.41 8.02 1py5A1 HIS 315 HA -0.07 0.02 0.44 -0.75 4.63 4.26 1py5A1 HIS 315 HB2 -0.64 -0.01 0.10 -0.04 3.26 2.66 1py5A1 HIS 315 HB3 -0.49 0.11 0.09 -0.04 3.20 2.87 1py5A1 HIS 315 HD2 0.06 -0.07 0.00 -0.04 6.97 6.92 1py5A1 HIS 315 HE1 0.07 -0.02 -0.09 -0.04 7.75 7.66 1py5A1 LEU 316 H -0.07 0.35 -0.16 -0.55 8.37 7.95 1py5A1 LEU 316 HA -0.04 0.06 0.36 -0.75 4.35 3.98 1py5A1 LEU 316 HB2 -0.08 -0.03 0.21 -0.04 1.64 1.70 1py5A1 LEU 316 HB3 0.10 0.05 -0.08 -0.04 1.64 1.67 1py5A1 LEU 316 HG 0.03 0.08 -0.03 -0.04 1.64 1.68 1py5A1 LEU 316 HD13 0.10 -0.05 -0.09 -0.04 0.93 0.84 1py5A1 LEU 316 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 1py5A1 HIS 317 H 0.01 0.46 -0.22 -0.55 8.41 8.12 1py5A1 HIS 317 HA 0.12 0.02 0.63 -0.75 4.63 4.65 1py5A1 HIS 317 HB2 0.04 0.05 0.17 -0.04 3.26 3.48 1py5A1 HIS 317 HB3 0.08 -0.15 0.06 -0.04 3.20 3.16 1py5A1 HIS 317 HD2 0.08 0.58 0.09 -0.04 6.97 7.68 1py5A1 HIS 317 HE1 0.02 0.04 0.09 -0.04 7.75 7.85 1py5A1 MET 318 H 0.01 0.39 -0.21 -0.55 8.47 8.12 1py5A1 MET 318 HA 0.05 -0.13 0.49 -0.75 4.52 4.18 1py5A1 MET 318 HB2 0.02 -0.05 0.11 -0.04 2.15 2.19 1py5A1 MET 318 HB3 -0.10 0.16 0.15 -0.04 2.03 2.19 1py5A1 MET 318 HG2 -0.02 0.07 -0.50 -0.04 2.63 2.13 1py5A1 MET 318 HG3 0.02 -0.08 -0.00 -0.04 2.56 2.45 1py5A1 MET 318 HE3 0.06 -0.03 -0.03 -0.04 2.10 2.06 1py5A1 GLU 319 H 0.02 0.04 0.24 -0.55 8.60 8.36 1py5A1 GLU 319 HA -0.04 0.32 0.60 -0.75 4.29 4.42 1py5A1 GLU 319 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.13 1py5A1 GLU 319 HB3 0.01 -0.06 0.17 -0.04 1.99 2.07 1py5A1 GLU 319 HG2 -0.03 -0.08 0.01 -0.04 2.34 2.21 1py5A1 GLU 319 HG3 -0.04 -0.02 -0.21 -0.04 2.34 2.04 1py5A1 ILE 320 H -0.04 0.83 0.21 -0.55 8.25 8.70 1py5A1 ILE 320 HA -0.00 0.12 0.84 -0.75 4.18 4.38 1py5A1 ILE 320 HB -0.01 -0.08 0.18 -0.04 1.89 1.94 1py5A1 ILE 320 HG12 0.01 0.01 -0.11 -0.04 1.49 1.36 1py5A1 ILE 320 HG13 -0.02 0.06 -0.36 -0.04 1.21 0.84 1py5A1 ILE 320 HG23 0.01 0.03 -0.07 -0.04 0.93 0.85 1py5A1 ILE 320 HD13 0.04 0.01 -0.06 -0.04 0.88 0.82 1py5A1 VAL 321 H -0.01 0.12 0.02 -0.55 8.24 7.82 1py5A1 VAL 321 HA -0.04 0.06 0.51 -0.75 4.13 3.91 1py5A1 VAL 321 HB -0.03 -0.03 0.10 -0.04 2.12 2.12 1py5A1 VAL 321 HG13 -0.02 0.00 0.01 -0.04 0.97 0.92 1py5A1 VAL 321 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.78 1py5A1 GLY 322 H -0.03 0.11 0.17 -0.55 8.43 8.14 1py5A1 GLY 322 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.72 1py5A1 GLY 322 HA3 -0.01 0.22 0.88 -0.51 4.01 4.59 1py5A1 THR 323 H -0.01 0.11 0.06 -0.55 8.28 7.89 1py5A1 THR 323 HA -0.01 0.05 0.38 -0.75 4.39 4.05 1py5A1 THR 323 HB -0.00 -0.06 0.19 -0.04 4.32 4.42 1py5A1 THR 323 HG23 -0.00 0.04 0.02 -0.04 1.22 1.23 1py5A1 GLN 324 H 0.00 0.08 0.01 -0.55 8.47 8.02 1py5A1 GLN 324 HA -0.00 0.13 0.58 -0.75 4.36 4.32 1py5A1 GLN 324 HB2 0.01 -0.03 0.12 -0.04 2.15 2.20 1py5A1 GLN 324 HB3 0.01 -0.07 0.20 -0.04 2.02 2.12 1py5A1 GLN 324 HG2 0.02 0.05 0.10 -0.04 2.40 2.53 1py5A1 GLN 324 HG3 0.01 0.07 0.05 -0.04 2.39 2.48 1py5A1 GLN 324 HE21 0.02 -0.02 0.03 -0.04 6.97 6.96 1py5A1 GLN 324 HE22 0.02 -0.03 0.07 -0.04 7.69 7.70 1py5A1 GLY 325 H -0.01 0.50 -0.16 -0.55 8.43 8.20 1py5A1 GLY 325 HA2 -0.01 0.08 0.48 -0.51 4.01 4.05 1py5A1 GLY 325 HA3 -0.02 0.03 0.18 -0.51 4.01 3.69 1py5A1 LYS 326 H -0.03 0.60 0.27 -0.55 8.42 8.70 1py5A1 LYS 326 HA -0.04 0.08 0.68 -0.75 4.32 4.28 1py5A1 LYS 326 HB2 -0.01 0.08 -0.07 -0.04 1.87 1.83 1py5A1 LYS 326 HB3 -0.04 -0.13 0.03 -0.04 1.79 1.61 1py5A1 LYS 326 HG2 -0.08 0.30 -0.27 -0.04 1.46 1.37 1py5A1 LYS 326 HG3 -0.06 -0.15 -0.03 -0.04 1.46 1.18 1py5A1 LYS 326 HD2 -0.14 0.00 -0.06 -0.04 1.69 1.45 1py5A1 LYS 326 HD3 -0.18 -0.05 -0.11 -0.04 1.68 1.30 1py5A1 LYS 326 HE2 -0.18 -0.16 -0.14 -0.04 2.99 2.47 1py5A1 LYS 326 HE3 -0.76 0.01 -0.06 -0.04 2.99 2.15 1py5A1 PRO 327 HA -0.12 -0.07 0.70 -0.51 4.44 4.44 1py5A1 PRO 327 HB2 -0.15 0.07 0.06 -0.04 2.28 2.22 1py5A1 PRO 327 HB3 -0.12 -0.08 0.11 -0.04 2.02 1.89 1py5A1 PRO 327 HG2 -0.08 0.10 -0.03 -0.04 2.03 1.97 1py5A1 PRO 327 HG3 -0.08 0.03 -0.01 -0.04 2.03 1.93 1py5A1 PRO 327 HD2 -0.06 0.06 0.25 -0.04 3.68 3.89 1py5A1 PRO 327 HD3 -0.07 0.12 0.13 -0.04 3.65 3.79 1py5A1 ALA 328 H -0.17 -0.01 0.26 -0.55 8.40 7.93 1py5A1 ALA 328 HA -0.00 0.38 0.23 -0.75 4.34 4.19 1py5A1 ALA 328 HB3 -0.10 -0.06 0.08 -0.04 1.41 1.29 1py5A1 ILE 329 H 0.20 0.50 0.33 -0.55 8.25 8.72 1py5A1 ILE 329 HA 0.24 0.23 0.97 -0.75 4.18 4.86 1py5A1 ILE 329 HB 0.07 0.15 0.07 -0.04 1.89 2.14 1py5A1 ILE 329 HG12 -0.02 -0.07 -0.22 -0.04 1.49 1.14 1py5A1 ILE 329 HG13 -0.02 0.09 -0.83 -0.04 1.21 0.41 1py5A1 ILE 329 HG23 0.01 -0.05 -0.28 -0.04 0.93 0.56 1py5A1 ILE 329 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.65 1py5A1 ALA 330 H 0.23 0.64 0.27 -0.55 8.40 8.99 1py5A1 ALA 330 HA 0.14 0.10 0.79 -0.75 4.34 4.63 1py5A1 ALA 330 HB3 -0.28 0.00 -0.07 -0.04 1.41 1.02 1py5A1 HIS 331 H 0.27 0.11 0.08 -0.55 8.41 8.33 1py5A1 HIS 331 HA 0.02 0.17 0.44 -0.75 4.63 4.51 1py5A1 HIS 331 HB2 0.05 0.10 0.05 -0.04 3.26 3.41 1py5A1 HIS 331 HB3 0.07 -0.12 0.10 -0.04 3.20 3.20 1py5A1 HIS 331 HD2 0.01 0.01 -0.09 -0.04 6.97 6.85 1py5A1 HIS 331 HE1 0.04 0.11 -0.05 -0.04 7.75 7.81 1py5A1 ARG 332 H 0.20 0.05 -0.02 -0.55 8.46 8.14 1py5A1 ARG 332 HA 0.15 -0.01 0.26 -0.75 4.34 3.98 1py5A1 ARG 332 HB2 0.04 0.47 -0.11 -0.04 1.90 2.27 1py5A1 ARG 332 HB3 0.09 -0.08 0.06 -0.04 1.80 1.83 1py5A1 ARG 332 HG2 0.18 -0.12 -0.10 -0.04 1.67 1.58 1py5A1 ARG 332 HG3 -0.03 0.05 -0.41 -0.04 1.67 1.25 1py5A1 ARG 332 HD2 0.11 -0.10 -0.03 -0.04 3.22 3.16 1py5A1 ARG 332 HD3 -0.07 -0.06 -0.08 -0.04 3.22 2.96 1py5A1 ASP 333 H 0.62 0.06 -0.68 -0.55 8.40 7.86 1py5A1 ASP 333 HA 0.12 0.11 0.55 -0.75 4.63 4.66 1py5A1 ASP 333 HB2 0.16 0.10 -0.24 -0.04 2.71 2.69 1py5A1 ASP 333 HB3 0.29 0.08 0.02 -0.04 2.70 3.05 1py5A1 LEU 334 H -0.02 0.06 -0.05 -0.55 8.37 7.82 1py5A1 LEU 334 HA -0.51 0.11 0.50 -0.75 4.35 3.69 1py5A1 LEU 334 HB2 -0.24 -0.09 0.09 -0.04 1.64 1.36 1py5A1 LEU 334 HB3 -0.06 0.05 0.07 -0.04 1.64 1.65 1py5A1 LEU 334 HG -0.09 0.03 -0.05 -0.04 1.64 1.48 1py5A1 LEU 334 HD13 -0.04 0.02 -0.48 -0.04 0.93 0.38 1py5A1 LEU 334 HD23 -0.24 -0.02 0.00 -0.04 0.89 0.60 1py5A1 LYS 335 H -0.21 0.32 0.20 -0.55 8.42 8.18 1py5A1 LYS 335 HA -0.56 0.16 0.42 -0.75 4.32 3.59 1py5A1 LYS 335 HB2 -0.81 -0.10 0.08 -0.04 1.87 0.99 1py5A1 LYS 335 HB3 -1.14 0.23 -0.12 -0.04 1.79 0.72 1py5A1 LYS 335 HG2 -0.19 0.28 -0.29 -0.04 1.46 1.22 1py5A1 LYS 335 HG3 -0.16 -0.23 -0.08 -0.04 1.46 0.95 1py5A1 LYS 335 HD2 -0.09 0.04 -0.10 -0.04 1.69 1.50 1py5A1 LYS 335 HD3 -0.16 -0.18 -0.06 -0.04 1.68 1.24 1py5A1 LYS 335 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.88 1py5A1 LYS 335 HE3 -0.11 0.04 -0.08 -0.04 2.99 2.80 1py5A1 SER 336 H 0.06 0.24 0.12 -0.55 8.46 8.34 1py5A1 SER 336 HA 0.15 0.12 0.37 -0.75 4.49 4.37 1py5A1 SER 336 HB2 0.39 -0.00 0.13 -0.04 3.95 4.43 1py5A1 SER 336 HB3 0.42 -0.04 -0.06 -0.04 3.93 4.20 1py5A1 LYS 337 H -0.04 0.11 -0.19 -0.55 8.42 7.75 1py5A1 LYS 337 HA 0.05 0.00 0.56 -0.75 4.32 4.18 1py5A1 LYS 337 HB2 -0.13 0.02 0.02 -0.04 1.87 1.74 1py5A1 LYS 337 HB3 -0.12 0.06 0.07 -0.04 1.79 1.75 1py5A1 LYS 337 HG2 -0.43 -0.01 0.02 -0.04 1.46 0.99 1py5A1 LYS 337 HG3 -0.41 -0.05 0.02 -0.04 1.46 0.98 1py5A1 LYS 337 HD2 -0.28 -0.00 0.01 -0.04 1.69 1.38 1py5A1 LYS 337 HD3 -0.29 0.04 0.02 -0.04 1.68 1.41 1py5A1 LYS 337 HE2 -0.45 0.03 0.00 -0.04 2.99 2.53 1py5A1 LYS 337 HE3 -1.25 0.02 -0.01 -0.04 2.99 1.71 1py5A1 ASN 338 H -0.03 0.31 -0.33 -0.55 8.53 7.94 1py5A1 ASN 338 HA 0.06 0.17 0.78 -0.75 4.76 5.01 1py5A1 ASN 338 HB2 -0.02 -0.01 0.15 -0.04 2.88 2.95 1py5A1 ASN 338 HB3 0.16 0.14 0.13 -0.04 2.79 3.18 1py5A1 ASN 338 HD21 0.15 -0.11 0.00 -0.04 7.03 7.04 1py5A1 ASN 338 HD22 0.17 0.52 0.14 -0.04 7.74 8.52 1py5A1 ILE 339 H 0.04 0.29 -0.30 -0.55 8.25 7.73 1py5A1 ILE 339 HA 0.05 0.18 0.94 -0.75 4.18 4.59 1py5A1 ILE 339 HB 0.05 -0.04 0.07 -0.04 1.89 1.94 1py5A1 ILE 339 HG12 -0.01 0.04 -0.14 -0.04 1.49 1.34 1py5A1 ILE 339 HG13 -0.01 0.17 -0.19 -0.04 1.21 1.15 1py5A1 ILE 339 HG23 0.03 0.02 -0.15 -0.04 0.93 0.79 1py5A1 ILE 339 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.72 1py5A1 LEU 340 H 0.02 0.56 0.19 -0.55 8.37 8.59 1py5A1 LEU 340 HA 0.01 0.19 0.89 -0.75 4.35 4.69 1py5A1 LEU 340 HB2 -0.01 0.01 -0.06 -0.04 1.64 1.53 1py5A1 LEU 340 HB3 0.02 0.07 -0.16 -0.04 1.64 1.52 1py5A1 LEU 340 HG 0.08 -0.09 -0.39 -0.04 1.64 1.21 1py5A1 LEU 340 HD13 0.20 -0.01 -0.15 -0.04 0.93 0.92 1py5A1 LEU 340 HD23 0.07 0.00 -0.30 -0.04 0.89 0.62 1py5A1 VAL 341 H -0.06 0.64 0.08 -0.55 8.24 8.35 1py5A1 VAL 341 HA -0.18 0.20 0.85 -0.75 4.13 4.25 1py5A1 VAL 341 HB -0.52 0.04 -0.13 -0.04 2.12 1.47 1py5A1 VAL 341 HG13 -0.27 -0.01 -0.25 -0.04 0.97 0.39 1py5A1 VAL 341 HG23 -0.48 0.04 -0.14 -0.04 0.95 0.33 1py5A1 LYS 342 H -0.18 0.74 0.21 -0.55 8.42 8.64 1py5A1 LYS 342 HA -0.13 0.06 0.51 -0.75 4.32 4.01 1py5A1 LYS 342 HB2 -0.10 -0.11 -0.04 -0.04 1.87 1.58 1py5A1 LYS 342 HB3 -0.06 -0.11 0.12 -0.04 1.79 1.69 1py5A1 LYS 342 HG2 -0.71 -0.04 -0.19 -0.04 1.46 0.48 1py5A1 LYS 342 HG3 -0.22 0.19 -0.20 -0.04 1.46 1.19 1py5A1 LYS 342 HD2 -0.05 -0.09 -0.03 -0.04 1.69 1.47 1py5A1 LYS 342 HD3 -0.12 -0.04 -0.07 -0.04 1.68 1.41 1py5A1 LYS 342 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 1py5A1 LYS 342 HE3 -0.10 0.03 -0.13 -0.04 2.99 2.74 1py5A1 LYS 343 H 0.01 0.15 0.15 -0.55 8.42 8.18 1py5A1 LYS 343 HA -0.03 0.10 0.40 -0.75 4.32 4.04 1py5A1 LYS 343 HB2 -0.02 -0.01 0.19 -0.04 1.87 1.99 1py5A1 LYS 343 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 1py5A1 LYS 343 HG2 -0.00 0.04 -0.08 -0.04 1.46 1.38 1py5A1 LYS 343 HG3 -0.05 0.00 0.07 -0.04 1.46 1.44 1py5A1 LYS 343 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1py5A1 LYS 343 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1py5A1 LYS 343 HE2 -0.03 -0.03 0.06 -0.04 2.99 2.96 1py5A1 LYS 343 HE3 0.00 -0.03 0.08 -0.04 2.99 3.00 1py5A1 ASN 344 H -0.01 0.05 -0.11 -0.55 8.53 7.91 1py5A1 ASN 344 HA -0.00 0.16 0.37 -0.75 4.76 4.54 1py5A1 ASN 344 HB2 -0.02 0.05 0.13 -0.04 2.88 3.01 1py5A1 ASN 344 HB3 -0.01 0.02 0.07 -0.04 2.79 2.83 1py5A1 ASN 344 HD21 -0.02 0.07 -0.02 -0.04 7.03 7.02 1py5A1 ASN 344 HD22 -0.00 -0.08 0.07 -0.04 7.74 7.68 1py5A1 GLY 345 H -0.02 0.40 -0.83 -0.55 8.43 7.44 1py5A1 GLY 345 HA2 -0.12 0.06 0.21 -0.51 4.01 3.64 1py5A1 GLY 345 HA3 -0.05 0.05 0.40 -0.51 4.01 3.90 1py5A1 THR 346 H -0.08 -0.01 -0.29 -0.55 8.28 7.36 1py5A1 THR 346 HA -0.07 0.24 0.75 -0.75 4.39 4.56 1py5A1 THR 346 HB -0.04 0.02 0.08 -0.04 4.32 4.33 1py5A1 THR 346 HG23 -0.04 0.04 -0.18 -0.04 1.22 0.99 1py5A1 CYS 347 H -0.05 0.10 0.11 -0.55 8.50 8.12 1py5A1 CYS 347 HA -0.11 0.32 0.98 -0.75 4.58 5.02 1py5A1 CYS 347 HB2 -0.01 -0.06 -0.08 -0.04 2.97 2.78 1py5A1 CYS 347 HB3 -0.01 -0.05 -0.00 -0.04 2.97 2.86 1py5A1 CYS 348 H -0.04 0.40 0.17 -0.55 8.50 8.48 1py5A1 CYS 348 HA 0.05 0.22 0.16 -0.75 4.58 4.25 1py5A1 CYS 348 HB2 0.07 -0.09 -0.63 -0.04 2.97 2.29 1py5A1 CYS 348 HB3 -0.02 0.27 -0.15 -0.04 2.97 3.02 1py5A1 ILE 349 H 0.08 0.65 0.25 -0.55 8.25 8.67 1py5A1 ILE 349 HA 0.07 0.04 0.62 -0.75 4.18 4.15 1py5A1 ILE 349 HB 0.10 0.01 0.10 -0.04 1.89 2.06 1py5A1 ILE 349 HG12 0.04 0.15 0.13 -0.04 1.49 1.78 1py5A1 ILE 349 HG13 0.02 -0.02 -0.06 -0.04 1.21 1.11 1py5A1 ILE 349 HG23 0.16 0.02 0.01 -0.04 0.93 1.08 1py5A1 ILE 349 HD13 0.00 -0.01 0.00 -0.04 0.88 0.84 1py5A1 ALA 350 H 0.16 0.61 0.38 -0.55 8.40 9.00 1py5A1 ALA 350 HA 0.25 0.12 0.67 -0.75 4.34 4.63 1py5A1 ALA 350 HB3 0.17 -0.02 -0.08 -0.04 1.41 1.45 1py5A1 ASP 351 H 0.26 0.12 0.09 -0.55 8.40 8.33 1py5A1 ASP 351 HA 0.22 -0.02 0.36 -0.75 4.63 4.43 1py5A1 ASP 351 HB2 0.22 0.19 -0.22 -0.04 2.71 2.85 1py5A1 ASP 351 HB3 0.25 -0.02 0.15 -0.04 2.70 3.04 1py5A1 LEU 352 H 0.02 0.13 -0.09 -0.55 8.37 7.88 1py5A1 LEU 352 HA -0.46 0.20 0.55 -0.75 4.35 3.88 1py5A1 LEU 352 HB2 -0.59 0.04 -0.04 -0.04 1.64 1.01 1py5A1 LEU 352 HB3 -0.35 0.04 0.05 -0.04 1.64 1.34 1py5A1 LEU 352 HG -0.22 -0.15 -0.33 -0.04 1.64 0.90 1py5A1 LEU 352 HD13 -0.72 0.04 -0.14 -0.04 0.93 0.07 1py5A1 LEU 352 HD23 -0.10 0.02 -0.23 -0.04 0.89 0.54 1py5A1 GLY 353 H 0.02 0.02 -0.59 -0.55 8.43 7.34 1py5A1 GLY 353 HA2 -0.03 0.05 0.24 -0.51 4.01 3.76 1py5A1 GLY 353 HA3 0.02 -0.00 0.21 -0.51 4.01 3.73 1py5A1 LEU 354 H -0.11 0.09 -0.31 -0.55 8.37 7.50 1py5A1 LEU 354 HA -0.07 0.18 0.71 -0.75 4.35 4.42 1py5A1 LEU 354 HB2 -0.02 0.00 -0.08 -0.04 1.64 1.51 1py5A1 LEU 354 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 1py5A1 LEU 354 HG -0.09 -0.15 -0.17 -0.04 1.64 1.19 1py5A1 LEU 354 HD13 0.03 -0.03 -0.20 -0.04 0.93 0.69 1py5A1 LEU 354 HD23 -0.09 0.03 -0.08 -0.04 0.89 0.71 1py5A1 ALA 355 H -0.17 0.24 -0.36 -0.55 8.40 7.56 1py5A1 ALA 355 HA -0.10 0.15 0.45 -0.75 4.34 4.08 1py5A1 ALA 355 HB3 -0.16 -0.03 0.01 -0.04 1.41 1.19 1py5A1 VAL 356 H -0.05 0.52 0.27 -0.55 8.24 8.44 1py5A1 VAL 356 HA -0.08 0.25 0.77 -0.75 4.13 4.32 1py5A1 VAL 356 HB -0.21 -0.01 -0.12 -0.04 2.12 1.74 1py5A1 VAL 356 HG13 -0.24 0.03 -0.19 -0.04 0.97 0.53 1py5A1 VAL 356 HG23 -0.51 -0.03 -0.03 -0.04 0.95 0.34 1py5A1 ARG 357 H -0.03 0.39 0.14 -0.55 8.46 8.41 1py5A1 ARG 357 HA -0.03 0.37 0.94 -0.75 4.34 4.87 1py5A1 ARG 357 HB2 -0.06 0.03 -0.05 -0.04 1.90 1.77 1py5A1 ARG 357 HB3 -0.07 -0.06 0.11 -0.04 1.80 1.75 1py5A1 ARG 357 HG2 -0.11 0.15 -0.05 -0.04 1.67 1.61 1py5A1 ARG 357 HG3 -0.09 0.04 -0.09 -0.04 1.67 1.49 1py5A1 ARG 357 HD2 -0.13 -0.13 -0.49 -0.04 3.22 2.43 1py5A1 ARG 357 HD3 -0.11 0.00 -0.13 -0.04 3.22 2.95 1py5A1 HIS 358 H -0.41 0.63 0.21 -0.55 8.41 8.29 1py5A1 HIS 358 HA -0.33 0.17 0.86 -0.75 4.63 4.58 1py5A1 HIS 358 HB2 -2.86 -0.01 -0.04 -0.04 3.26 0.32 1py5A1 HIS 358 HB3 -1.05 -0.06 0.16 -0.04 3.20 2.21 1py5A1 HIS 358 HD2 -0.10 0.20 -0.23 -0.04 6.97 6.80 1py5A1 HIS 358 HE1 -0.07 0.02 -0.04 -0.04 7.75 7.61 1py5A1 ASP 359 H -0.27 0.83 0.24 -0.55 8.40 8.65 1py5A1 ASP 359 HA -0.27 0.14 0.75 -0.75 4.63 4.50 1py5A1 ASP 359 HB2 -0.14 0.10 -0.00 -0.04 2.71 2.62 1py5A1 ASP 359 HB3 -0.16 -0.22 0.15 -0.04 2.70 2.43 1py5A1 SER 360 H -0.40 0.35 0.13 -0.55 8.46 7.99 1py5A1 SER 360 HA -0.42 0.07 0.36 -0.75 4.49 3.74 1py5A1 SER 360 HB2 -0.10 0.04 0.06 -0.04 3.95 3.91 1py5A1 SER 360 HB3 -0.20 0.05 0.14 -0.04 3.93 3.87 1py5A1 ALA 361 H -0.15 0.09 -0.13 -0.55 8.40 7.67 1py5A1 ALA 361 HA -0.07 0.06 0.37 -0.75 4.34 3.95 1py5A1 ALA 361 HB3 -0.07 0.00 0.07 -0.04 1.41 1.37 1py5A1 THR 362 H -0.12 0.07 -0.28 -0.55 8.28 7.41 1py5A1 THR 362 HA -0.04 0.26 0.95 -0.75 4.39 4.80 1py5A1 THR 362 HB -0.03 0.02 0.15 -0.04 4.32 4.42 1py5A1 THR 362 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.05 1py5A1 ASP 363 H -0.15 0.23 -0.14 -0.55 8.40 7.79 1py5A1 ASP 363 HA -0.07 -0.09 0.25 -0.75 4.63 3.96 1py5A1 ASP 363 HB2 0.00 0.03 -0.01 -0.04 2.71 2.69 1py5A1 ASP 363 HB3 0.01 0.12 0.03 -0.04 2.70 2.82 1py5A1 THR 364 H -0.10 0.10 -0.34 -0.55 8.28 7.39 1py5A1 THR 364 HA 0.05 0.26 0.90 -0.75 4.39 4.85 1py5A1 THR 364 HB 0.01 -0.04 0.10 -0.04 4.32 4.35 1py5A1 THR 364 HG23 -0.00 0.08 -0.05 -0.04 1.22 1.21 1py5A1 ILE 365 H 0.05 0.24 0.13 -0.55 8.25 8.13 1py5A1 ILE 365 HA 0.05 0.19 1.06 -0.75 4.18 4.73 1py5A1 ILE 365 HB 0.09 0.00 0.06 -0.04 1.89 2.00 1py5A1 ILE 365 HG12 0.32 -0.01 -0.24 -0.04 1.49 1.52 1py5A1 ILE 365 HG13 0.22 -0.01 -0.46 -0.04 1.21 0.92 1py5A1 ILE 365 HG23 -0.02 0.01 -0.36 -0.04 0.93 0.51 1py5A1 ILE 365 HD13 0.31 -0.01 -0.30 -0.04 0.88 0.84 1py5A1 ASP 366 H -0.03 0.61 0.21 -0.55 8.40 8.64 1py5A1 ASP 366 HA -0.02 0.02 0.60 -0.75 4.63 4.48 1py5A1 ASP 366 HB2 -0.04 -0.04 0.09 -0.04 2.71 2.68 1py5A1 ASP 366 HB3 -0.06 0.07 0.21 -0.04 2.70 2.89 1py5A1 ILE 367 H -0.01 0.20 0.21 -0.55 8.25 8.09 1py5A1 ILE 367 HA -0.04 0.01 0.33 -0.75 4.18 3.72 1py5A1 ILE 367 HB 0.00 -0.03 -0.05 -0.04 1.89 1.77 1py5A1 ILE 367 HG12 0.02 -0.01 0.05 -0.04 1.49 1.51 1py5A1 ILE 367 HG13 0.01 0.13 0.21 -0.04 1.21 1.52 1py5A1 ILE 367 HG23 0.01 0.04 0.05 -0.04 0.93 0.99 1py5A1 ILE 367 HD13 0.02 -0.02 0.04 -0.04 0.88 0.88 1py5A1 ALA 368 H -0.03 0.10 0.16 -0.55 8.40 8.08 1py5A1 ALA 368 HA -0.02 0.17 0.71 -0.75 4.34 4.45 1py5A1 ALA 368 HB3 -0.04 0.07 0.04 -0.04 1.41 1.44 1py5A1 PRO 369 HA 0.02 0.08 0.63 -0.51 4.44 4.67 1py5A1 PRO 369 HB2 0.03 -0.03 0.12 -0.04 2.28 2.37 1py5A1 PRO 369 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 1py5A1 PRO 369 HG2 0.06 0.03 0.19 -0.04 2.03 2.27 1py5A1 PRO 369 HG3 0.08 -0.02 0.08 -0.04 2.03 2.13 1py5A1 PRO 369 HD2 0.01 0.11 0.19 -0.04 3.68 3.96 1py5A1 PRO 369 HD3 0.02 0.23 0.20 -0.04 3.65 4.06 1py5A1 ASN 370 H 0.03 0.37 0.21 -0.55 8.53 8.59 1py5A1 ASN 370 HA 0.05 0.08 0.61 -0.75 4.76 4.75 1py5A1 ASN 370 HB2 0.01 0.26 0.01 -0.04 2.88 3.11 1py5A1 ASN 370 HB3 -0.00 0.01 -0.26 -0.04 2.79 2.50 1py5A1 ASN 370 HD21 -0.06 0.02 -0.11 -0.04 7.03 6.85 1py5A1 ASN 370 HD22 -0.02 0.04 -0.06 -0.04 7.74 7.66 1py5A1 HIS 371 H 0.10 0.16 0.04 -0.55 8.41 8.17 1py5A1 HIS 371 HA 0.01 0.20 0.83 -0.75 4.63 4.91 1py5A1 HIS 371 HB2 0.01 0.02 -0.05 -0.04 3.26 3.21 1py5A1 HIS 371 HB3 0.02 -0.01 0.14 -0.04 3.20 3.30 1py5A1 HIS 371 HD2 0.02 -0.01 0.08 -0.04 6.97 7.01 1py5A1 HIS 371 HE1 0.01 -0.00 0.01 -0.04 7.75 7.73 1py5A1 ARG 372 H -0.02 0.27 -0.19 -0.55 8.46 7.96 1py5A1 ARG 372 HA -0.13 -0.00 0.48 -0.75 4.34 3.94 1py5A1 ARG 372 HB2 -0.03 0.01 0.04 -0.04 1.90 1.88 1py5A1 ARG 372 HB3 -0.05 0.13 -0.23 -0.04 1.80 1.60 1py5A1 ARG 372 HG2 -0.08 -0.14 -0.11 -0.04 1.67 1.30 1py5A1 ARG 372 HG3 -0.08 0.17 -0.08 -0.04 1.67 1.63 1py5A1 ARG 372 HD2 0.02 0.02 -0.10 -0.04 3.22 3.11 1py5A1 ARG 372 HD3 -0.08 -0.05 -0.12 -0.04 3.22 2.93 1py5A1 VAL 373 H -0.03 0.07 0.05 -0.55 8.24 7.78 1py5A1 VAL 373 HA 0.01 0.16 0.53 -0.75 4.13 4.08 1py5A1 VAL 373 HB 0.01 0.01 0.08 -0.04 2.12 2.18 1py5A1 VAL 373 HG13 0.01 0.04 0.02 -0.04 0.97 1.00 1py5A1 VAL 373 HG23 0.04 -0.16 0.11 -0.04 0.95 0.90 1py5A1 GLY 374 H 0.05 0.06 0.06 -0.55 8.43 8.06 1py5A1 GLY 374 HA2 0.09 0.20 0.64 -0.51 4.01 4.43 1py5A1 GLY 374 HA3 0.09 0.15 0.36 -0.51 4.01 4.10 1py5A1 THR 375 H 0.11 0.16 0.11 -0.55 8.28 8.11 1py5A1 THR 375 HA 0.10 0.10 0.55 -0.75 4.39 4.38 1py5A1 THR 375 HB 0.16 -0.00 0.10 -0.04 4.32 4.53 1py5A1 THR 375 HG23 0.17 -0.04 -0.00 -0.04 1.22 1.31 1py5A1 LYS 376 H 0.07 0.23 0.15 -0.55 8.42 8.32 1py5A1 LYS 376 HA 0.05 0.07 0.32 -0.75 4.32 4.01 1py5A1 LYS 376 HB2 0.02 0.14 -0.04 -0.04 1.87 1.96 1py5A1 LYS 376 HB3 -0.00 -0.01 -0.19 -0.04 1.79 1.54 1py5A1 LYS 376 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.37 1py5A1 LYS 376 HG3 0.03 0.06 0.06 -0.04 1.46 1.57 1py5A1 LYS 376 HD2 0.02 0.23 0.07 -0.04 1.69 1.97 1py5A1 LYS 376 HD3 0.00 -0.26 0.06 -0.04 1.68 1.44 1py5A1 LYS 376 HE2 0.00 -0.05 0.04 -0.04 2.99 2.94 1py5A1 LYS 376 HE3 0.02 0.05 0.04 -0.04 2.99 3.06 1py5A1 ARG 377 H 0.12 0.02 -0.22 -0.55 8.46 7.83 1py5A1 ARG 377 HA -0.03 0.14 0.36 -0.75 4.34 4.06 1py5A1 ARG 377 HB2 0.07 -0.02 0.06 -0.04 1.90 1.96 1py5A1 ARG 377 HB3 0.16 -0.08 -0.02 -0.04 1.80 1.81 1py5A1 ARG 377 HG2 -0.21 -0.02 -0.10 -0.04 1.67 1.30 1py5A1 ARG 377 HG3 0.02 0.07 0.01 -0.04 1.67 1.73 1py5A1 ARG 377 HD2 0.08 -0.11 -0.00 -0.04 3.22 3.15 1py5A1 ARG 377 HD3 0.06 -0.10 -0.02 -0.04 3.22 3.11 1py5A1 TYR 378 H 0.33 0.16 -0.41 -0.55 8.29 7.81 1py5A1 TYR 378 HA 0.22 0.27 0.86 -0.75 4.56 5.15 1py5A1 TYR 378 HB2 0.11 -0.01 -0.00 -0.04 3.06 3.11 1py5A1 TYR 378 HB3 0.15 0.01 0.13 -0.04 2.98 3.23 1py5A1 TYR 378 HD2 0.10 0.00 -0.00 -0.04 7.15 7.21 1py5A1 TYR 378 HE2 0.12 -0.02 -0.01 -0.04 6.85 6.89 1py5A1 MET 379 H 0.13 0.18 -0.33 -0.55 8.47 7.91 1py5A1 MET 379 HA 0.09 -0.06 0.39 -0.75 4.52 4.18 1py5A1 MET 379 HB2 -0.02 0.13 0.06 -0.04 2.15 2.28 1py5A1 MET 379 HB3 -0.03 -0.05 -0.09 -0.04 2.03 1.82 1py5A1 MET 379 HG2 0.05 -0.06 -0.09 -0.04 2.63 2.49 1py5A1 MET 379 HG3 0.07 0.16 -0.10 -0.04 2.56 2.66 1py5A1 MET 379 HE3 0.03 -0.00 -0.18 -0.04 2.10 1.90 1py5A1 ALA 380 H -0.06 0.02 0.19 -0.55 8.40 8.00 1py5A1 ALA 380 HA -1.48 0.24 0.41 -0.75 4.34 2.76 1py5A1 ALA 380 HB3 -0.19 0.01 0.15 -0.04 1.41 1.34 1py5A1 PRO 381 HA -0.19 0.09 0.36 -0.51 4.44 4.19 1py5A1 PRO 381 HB2 -0.11 0.02 0.15 -0.04 2.28 2.31 1py5A1 PRO 381 HB3 -0.10 0.10 0.05 -0.04 2.02 2.03 1py5A1 PRO 381 HG2 -0.08 0.13 0.03 -0.04 2.03 2.08 1py5A1 PRO 381 HG3 -0.21 0.13 0.04 -0.04 2.03 1.95 1py5A1 PRO 381 HD2 -0.28 0.07 0.18 -0.04 3.68 3.60 1py5A1 PRO 381 HD3 -1.11 0.20 0.21 -0.04 3.65 2.91 1py5A1 GLU 382 H -0.13 0.24 -0.06 -0.55 8.60 8.11 1py5A1 GLU 382 HA -0.08 0.10 0.31 -0.75 4.29 3.86 1py5A1 GLU 382 HB2 -0.11 -0.01 -0.10 -0.04 2.09 1.82 1py5A1 GLU 382 HB3 -0.09 0.02 -0.02 -0.04 1.99 1.86 1py5A1 GLU 382 HG2 -0.07 -0.05 0.05 -0.04 2.34 2.22 1py5A1 GLU 382 HG3 -0.07 0.17 0.11 -0.04 2.34 2.52 1py5A1 VAL 383 H -0.13 0.29 -0.68 -0.55 8.24 7.18 1py5A1 VAL 383 HA -0.07 0.06 0.66 -0.75 4.13 4.03 1py5A1 VAL 383 HB -0.08 0.19 0.03 -0.04 2.12 2.22 1py5A1 VAL 383 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.85 1py5A1 VAL 383 HG23 -0.07 -0.03 -0.06 -0.04 0.95 0.76 1py5A1 LEU 384 H -0.11 0.46 -0.01 -0.55 8.37 8.16 1py5A1 LEU 384 HA -0.06 0.02 0.45 -0.75 4.35 4.01 1py5A1 LEU 384 HB2 -0.12 0.07 0.10 -0.04 1.64 1.65 1py5A1 LEU 384 HB3 -0.10 -0.07 -0.01 -0.04 1.64 1.42 1py5A1 LEU 384 HG -0.13 0.16 -0.20 -0.04 1.64 1.44 1py5A1 LEU 384 HD13 -0.17 -0.02 -0.27 -0.04 0.93 0.44 1py5A1 LEU 384 HD23 -0.07 0.01 0.01 -0.04 0.89 0.80 1py5A1 ASP 385 H -0.08 0.49 -0.10 -0.55 8.40 8.16 1py5A1 ASP 385 HA -0.05 0.18 0.74 -0.75 4.63 4.75 1py5A1 ASP 385 HB2 -0.05 0.01 0.09 -0.04 2.71 2.72 1py5A1 ASP 385 HB3 -0.06 0.00 0.01 -0.04 2.70 2.62 1py5A1 ASP 386 H -0.05 0.18 -0.76 -0.55 8.40 7.22 1py5A1 ASP 386 HA -0.04 0.02 0.33 -0.75 4.63 4.18 1py5A1 ASP 386 HB2 -0.03 0.00 -0.20 -0.04 2.71 2.45 1py5A1 ASP 386 HB3 -0.03 0.14 0.02 -0.04 2.70 2.79 1py5A1 SER 387 H -0.06 0.23 -0.08 -0.55 8.46 7.99 1py5A1 SER 387 HA -0.05 0.21 0.79 -0.75 4.49 4.69 1py5A1 SER 387 HB2 -0.05 -0.02 0.07 -0.04 3.95 3.90 1py5A1 SER 387 HB3 -0.05 0.08 -0.08 -0.04 3.93 3.84 1py5A1 ILE 388 H -0.08 0.39 0.08 -0.55 8.25 8.09 1py5A1 ILE 388 HA -0.12 -0.02 0.34 -0.75 4.18 3.62 1py5A1 ILE 388 HB -0.13 -0.07 -0.23 -0.04 1.89 1.41 1py5A1 ILE 388 HG12 -0.28 -0.03 -0.59 -0.04 1.49 0.55 1py5A1 ILE 388 HG13 -0.25 -0.05 -0.11 -0.04 1.21 0.77 1py5A1 ILE 388 HG23 -0.10 0.00 -0.07 -0.04 0.93 0.72 1py5A1 ILE 388 HD13 -0.45 -0.00 -0.23 -0.04 0.88 0.16 1py5A1 ASN 389 H -0.14 0.11 0.10 -0.55 8.53 8.05 1py5A1 ASN 389 HA -0.06 0.24 0.73 -0.75 4.76 4.91 1py5A1 ASN 389 HB2 -0.12 0.14 0.13 -0.04 2.88 2.98 1py5A1 ASN 389 HB3 -0.14 -0.06 0.28 -0.04 2.79 2.82 1py5A1 ASN 389 HD21 -0.11 0.05 -0.01 -0.04 7.03 6.92 1py5A1 ASN 389 HD22 -0.38 0.03 0.04 -0.04 7.74 7.39 1py5A1 MET 390 H -0.05 0.42 -0.14 -0.55 8.47 8.15 1py5A1 MET 390 HA -0.36 0.04 0.22 -0.75 4.52 3.66 1py5A1 MET 390 HB2 0.07 0.05 0.02 -0.04 2.15 2.24 1py5A1 MET 390 HB3 0.28 0.03 0.08 -0.04 2.03 2.38 1py5A1 MET 390 HG2 0.09 -0.02 -0.04 -0.04 2.63 2.62 1py5A1 MET 390 HG3 -0.08 -0.02 -0.12 -0.04 2.56 2.29 1py5A1 MET 390 HE3 0.17 0.00 -0.01 -0.04 2.10 2.22 1py5A1 LYS 391 H 0.07 0.00 -1.03 -0.55 8.42 6.91 1py5A1 LYS 391 HA 0.18 0.19 0.69 -0.75 4.32 4.63 1py5A1 LYS 391 HB2 0.10 -0.01 -0.05 -0.04 1.87 1.87 1py5A1 LYS 391 HB3 0.17 -0.01 -0.04 -0.04 1.79 1.87 1py5A1 LYS 391 HG2 0.13 0.02 0.05 -0.04 1.46 1.62 1py5A1 LYS 391 HG3 0.10 0.02 0.09 -0.04 1.46 1.63 1py5A1 LYS 391 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.71 1py5A1 LYS 391 HD3 0.10 -0.01 -0.01 -0.04 1.68 1.72 1py5A1 LYS 391 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 1py5A1 LYS 391 HE3 0.06 0.03 0.03 -0.04 2.99 3.07 1py5A1 HIS 392 H 0.16 0.55 0.05 -0.55 8.41 8.62 1py5A1 HIS 392 HA 0.06 0.20 0.85 -0.75 4.63 4.99 1py5A1 HIS 392 HB2 -0.05 0.08 0.22 -0.04 3.26 3.47 1py5A1 HIS 392 HB3 -0.03 -0.16 0.03 -0.04 3.20 3.00 1py5A1 HIS 392 HD2 -0.00 -0.04 0.02 -0.04 6.97 6.90 1py5A1 HIS 392 HE1 0.02 0.04 -0.03 -0.04 7.75 7.73 1py5A1 PHE 393 H 0.04 0.28 0.04 -0.55 8.34 8.15 1py5A1 PHE 393 HA 0.35 0.11 0.20 -0.75 4.62 4.53 1py5A1 PHE 393 HB2 -0.58 0.11 -0.02 -0.04 3.15 2.62 1py5A1 PHE 393 HB3 -0.57 -0.00 -0.01 -0.04 3.06 2.44 1py5A1 PHE 393 HD2 -0.10 0.02 -0.21 -0.04 7.28 6.95 1py5A1 PHE 393 HE2 -0.09 0.14 -0.26 -0.04 7.38 7.13 1py5A1 PHE 393 HZ -0.02 -0.02 -0.41 -0.04 7.32 6.83 1py5A1 GLU 394 H 0.03 0.14 -0.19 -0.55 8.60 8.03 1py5A1 GLU 394 HA -0.06 0.08 0.34 -0.75 4.29 3.89 1py5A1 GLU 394 HB2 0.03 -0.01 0.02 -0.04 2.09 2.10 1py5A1 GLU 394 HB3 -0.01 0.05 -0.07 -0.04 1.99 1.92 1py5A1 GLU 394 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 1py5A1 GLU 394 HG3 0.03 0.06 0.01 -0.04 2.34 2.41 1py5A1 SER 395 H -0.11 0.36 -0.38 -0.55 8.46 7.78 1py5A1 SER 395 HA -0.15 0.02 0.34 -0.75 4.49 3.95 1py5A1 SER 395 HB2 -0.46 0.28 0.02 -0.04 3.95 3.76 1py5A1 SER 395 HB3 -0.33 -0.09 -0.05 -0.04 3.93 3.43 1py5A1 PHE 396 H -0.34 0.43 -0.25 -0.55 8.34 7.63 1py5A1 PHE 396 HA -0.15 0.03 0.44 -0.75 4.62 4.19 1py5A1 PHE 396 HB2 -0.79 0.21 0.11 -0.04 3.15 2.64 1py5A1 PHE 396 HB3 -0.33 -0.07 -0.03 -0.04 3.06 2.58 1py5A1 PHE 396 HD2 -0.20 -0.04 -0.04 -0.04 7.28 6.96 1py5A1 PHE 396 HE2 -0.00 0.05 -0.22 -0.04 7.38 7.17 1py5A1 PHE 396 HZ 0.01 0.12 0.02 -0.04 7.32 7.43 1py5A1 LYS 397 H -0.34 0.38 -0.09 -0.55 8.42 7.81 1py5A1 LYS 397 HA -0.41 0.01 0.50 -0.75 4.32 3.66 1py5A1 LYS 397 HB2 -0.21 0.12 0.10 -0.04 1.87 1.85 1py5A1 LYS 397 HB3 -0.54 -0.04 0.09 -0.04 1.79 1.26 1py5A1 LYS 397 HG2 -0.67 0.00 -0.03 -0.04 1.46 0.72 1py5A1 LYS 397 HG3 -0.46 0.07 -0.01 -0.04 1.46 1.02 1py5A1 LYS 397 HD2 -0.23 0.02 0.04 -0.04 1.69 1.48 1py5A1 LYS 397 HD3 0.19 0.04 -0.02 -0.04 1.68 1.84 1py5A1 LYS 397 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.90 1py5A1 LYS 397 HE3 -0.06 -0.04 0.01 -0.04 2.99 2.87 1py5A1 ARG 398 H -0.11 0.51 -0.19 -0.55 8.46 8.12 1py5A1 ARG 398 HA 0.03 0.12 0.44 -0.75 4.34 4.17 1py5A1 ARG 398 HB2 -0.06 0.03 0.12 -0.04 1.90 1.95 1py5A1 ARG 398 HB3 0.01 -0.04 0.06 -0.04 1.80 1.79 1py5A1 ARG 398 HG2 0.01 0.20 -0.06 -0.04 1.67 1.78 1py5A1 ARG 398 HG3 -0.04 0.09 -0.02 -0.04 1.67 1.66 1py5A1 ARG 398 HD2 -0.05 -0.09 -0.25 -0.04 3.22 2.78 1py5A1 ARG 398 HD3 -0.02 -0.22 -0.40 -0.04 3.22 2.54 1py5A1 ALA 399 H -0.04 0.39 -0.28 -0.55 8.40 7.92 1py5A1 ALA 399 HA 0.06 0.04 0.52 -0.75 4.34 4.20 1py5A1 ALA 399 HB3 -0.00 0.01 0.13 -0.04 1.41 1.50 1py5A1 ASP 400 H 0.07 0.48 -0.15 -0.55 8.40 8.25 1py5A1 ASP 400 HA 0.13 -0.07 0.44 -0.75 4.63 4.37 1py5A1 ASP 400 HB2 0.21 0.24 0.30 -0.04 2.71 3.42 1py5A1 ASP 400 HB3 0.24 -0.01 0.04 -0.04 2.70 2.92 1py5A1 ILE 401 H 0.12 0.45 -0.27 -0.55 8.25 8.00 1py5A1 ILE 401 HA 0.03 -0.06 0.39 -0.75 4.18 3.79 1py5A1 ILE 401 HB 0.10 0.23 0.21 -0.04 1.89 2.39 1py5A1 ILE 401 HG12 0.14 0.41 0.17 -0.04 1.49 2.17 1py5A1 ILE 401 HG13 0.09 0.10 0.06 -0.04 1.21 1.42 1py5A1 ILE 401 HG23 0.02 0.05 -0.07 -0.04 0.93 0.90 1py5A1 ILE 401 HD13 0.09 -0.08 -0.06 -0.04 0.88 0.79 1py5A1 TYR 402 H 0.24 0.36 -0.04 -0.55 8.29 8.30 1py5A1 TYR 402 HA 0.21 0.32 0.48 -0.75 4.56 4.83 1py5A1 TYR 402 HB2 0.14 0.12 0.21 -0.04 3.06 3.48 1py5A1 TYR 402 HB3 0.10 -0.02 0.25 -0.04 2.98 3.26 1py5A1 TYR 402 HD2 0.17 0.08 -0.08 -0.04 7.15 7.28 1py5A1 TYR 402 HE2 -0.02 0.07 -0.22 -0.04 6.85 6.64 1py5A1 ALA 403 H 0.28 0.37 -0.29 -0.55 8.40 8.22 1py5A1 ALA 403 HA 0.21 0.07 0.44 -0.75 4.34 4.32 1py5A1 ALA 403 HB3 0.21 0.08 0.11 -0.04 1.41 1.77 1py5A1 MET 404 H 0.01 0.43 -0.18 -0.55 8.47 8.19 1py5A1 MET 404 HA -0.04 -0.05 0.41 -0.75 4.52 4.09 1py5A1 MET 404 HB2 -0.11 0.01 0.06 -0.04 2.15 2.07 1py5A1 MET 404 HB3 -0.26 0.16 0.07 -0.04 2.03 1.96 1py5A1 MET 404 HG2 -1.11 -0.01 -0.17 -0.04 2.63 1.31 1py5A1 MET 404 HG3 -0.14 -0.07 -0.03 -0.04 2.56 2.27 1py5A1 MET 404 HE3 -0.06 0.02 -0.09 -0.04 2.10 1.94 1py5A1 GLY 405 H -0.11 0.56 -0.26 -0.55 8.43 8.08 1py5A1 GLY 405 HA2 -0.40 -0.01 0.39 -0.51 4.01 3.47 1py5A1 GLY 405 HA3 -0.29 0.18 0.28 -0.51 4.01 3.67 1py5A1 LEU 406 H 0.23 0.41 -0.28 -0.55 8.37 8.18 1py5A1 LEU 406 HA 0.45 0.05 0.42 -0.75 4.35 4.52 1py5A1 LEU 406 HB2 0.24 0.14 0.15 -0.04 1.64 2.13 1py5A1 LEU 406 HB3 -0.06 -0.09 0.07 -0.04 1.64 1.51 1py5A1 LEU 406 HG -0.26 0.27 0.12 -0.04 1.64 1.73 1py5A1 LEU 406 HD13 -0.06 0.00 0.03 -0.04 0.93 0.87 1py5A1 LEU 406 HD23 -0.78 -0.02 0.01 -0.04 0.89 0.06 1py5A1 VAL 407 H 0.26 0.41 -0.22 -0.55 8.24 8.13 1py5A1 VAL 407 HA 0.38 -0.04 0.40 -0.75 4.13 4.12 1py5A1 VAL 407 HB 0.19 0.23 0.08 -0.04 2.12 2.57 1py5A1 VAL 407 HG13 0.25 -0.02 -0.16 -0.04 0.97 0.99 1py5A1 VAL 407 HG23 0.22 0.02 -0.07 -0.04 0.95 1.07 1py5A1 PHE 408 H 0.34 0.46 -0.37 -0.55 8.34 8.21 1py5A1 PHE 408 HA 0.04 -0.01 0.47 -0.75 4.62 4.36 1py5A1 PHE 408 HB2 0.03 0.22 0.17 -0.04 3.15 3.53 1py5A1 PHE 408 HB3 -0.03 -0.04 -0.01 -0.04 3.06 2.94 1py5A1 PHE 408 HD2 -0.02 -0.05 -0.13 -0.04 7.28 7.04 1py5A1 PHE 408 HE2 -0.02 -0.05 -0.06 -0.04 7.38 7.21 1py5A1 PHE 408 HZ -0.02 0.02 -0.03 -0.04 7.32 7.25 1py5A1 TRP 409 H 0.58 0.47 -0.21 -0.55 7.97 8.26 1py5A1 TRP 409 HA 0.33 0.00 0.36 -0.75 4.62 4.56 1py5A1 TRP 409 HB2 0.60 0.04 0.12 -0.04 3.23 3.94 1py5A1 TRP 409 HB3 0.30 0.27 0.23 -0.04 3.23 3.99 1py5A1 TRP 409 HD1 0.59 -0.02 -0.09 -0.04 7.22 7.66 1py5A1 TRP 409 HE1 0.00 0.73 0.04 -0.04 10.20 10.93 1py5A1 TRP 409 HE3 0.05 0.06 -0.16 -0.04 7.59 7.50 1py5A1 TRP 409 HZ2 0.08 -0.02 0.01 -0.04 7.44 7.47 1py5A1 TRP 409 HZ3 -0.10 0.14 -0.55 -0.04 7.13 6.58 1py5A1 TRP 409 HH2 0.06 -0.04 -0.11 -0.04 7.19 7.07 1py5A1 GLU 410 H 0.46 0.37 -0.20 -0.55 8.60 8.69 1py5A1 GLU 410 HA -0.20 0.09 0.37 -0.75 4.29 3.80 1py5A1 GLU 410 HB2 0.29 0.06 0.11 -0.04 2.09 2.52 1py5A1 GLU 410 HB3 0.25 -0.03 0.02 -0.04 1.99 2.18 1py5A1 GLU 410 HG2 0.38 0.16 0.08 -0.04 2.34 2.92 1py5A1 GLU 410 HG3 0.52 0.22 0.06 -0.04 2.34 3.10 1py5A1 ILE 411 H 0.11 0.37 -0.30 -0.55 8.25 7.89 1py5A1 ILE 411 HA 0.00 0.05 0.38 -0.75 4.18 3.86 1py5A1 ILE 411 HB -0.07 0.08 0.18 -0.04 1.89 2.04 1py5A1 ILE 411 HG12 0.06 -0.06 -0.04 -0.04 1.49 1.42 1py5A1 ILE 411 HG13 0.13 0.23 0.08 -0.04 1.21 1.61 1py5A1 ILE 411 HG23 -0.10 -0.02 -0.13 -0.04 0.93 0.63 1py5A1 ILE 411 HD13 0.02 -0.04 -0.14 -0.04 0.88 0.67 1py5A1 ALA 412 H -0.20 0.77 0.02 -0.55 8.40 8.44 1py5A1 ALA 412 HA -0.43 -0.06 0.39 -0.75 4.34 3.48 1py5A1 ALA 412 HB3 -1.00 0.00 0.07 -0.04 1.41 0.45 1py5A1 ARG 413 H -0.28 0.46 -0.37 -0.55 8.46 7.71 1py5A1 ARG 413 HA 0.33 -0.04 0.42 -0.75 4.34 4.29 1py5A1 ARG 413 HB2 -0.59 0.20 0.14 -0.04 1.90 1.61 1py5A1 ARG 413 HB3 -0.30 0.11 -0.05 -0.04 1.80 1.51 1py5A1 ARG 413 HG2 -0.13 -0.11 0.08 -0.04 1.67 1.47 1py5A1 ARG 413 HG3 -0.27 -0.04 0.05 -0.04 1.67 1.37 1py5A1 ARG 413 HD2 -1.87 -0.01 -0.04 -0.04 3.22 1.26 1py5A1 ARG 413 HD3 -0.59 0.12 -0.01 -0.04 3.22 2.70 1py5A1 ARG 414 H -0.14 0.37 -0.42 -0.55 8.46 7.72 1py5A1 ARG 414 HA -0.07 0.20 0.69 -0.75 4.34 4.40 1py5A1 ARG 414 HB2 -0.07 0.07 0.14 -0.04 1.90 2.00 1py5A1 ARG 414 HB3 -0.11 -0.09 0.24 -0.04 1.80 1.80 1py5A1 ARG 414 HG2 -0.08 -0.05 -0.19 -0.04 1.67 1.31 1py5A1 ARG 414 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 1py5A1 ARG 414 HD2 0.09 -0.07 0.00 -0.04 3.22 3.20 1py5A1 ARG 414 HD3 -0.07 0.29 0.21 -0.04 3.22 3.61 1py5A1 CYS 415 H -0.16 0.35 -0.26 -0.55 8.50 7.88 1py5A1 CYS 415 HA -0.11 0.09 0.46 -0.75 4.58 4.26 1py5A1 CYS 415 HB2 -0.22 -0.07 0.06 -0.04 2.97 2.69 1py5A1 CYS 415 HB3 -0.25 0.20 0.20 -0.04 2.97 3.07 1py5A1 SER 416 H -0.07 0.67 0.34 -0.55 8.46 8.86 1py5A1 SER 416 HA 0.11 0.36 0.76 -0.75 4.49 4.97 1py5A1 SER 416 HB2 -0.12 0.11 -0.12 -0.04 3.95 3.78 1py5A1 SER 416 HB3 -0.04 -0.07 0.03 -0.04 3.93 3.82 1py5A1 ILE 417 H 0.05 0.67 0.22 -0.55 8.25 8.64 1py5A1 ILE 417 HA 0.00 0.12 0.98 -0.75 4.18 4.53 1py5A1 ILE 417 HB 0.01 0.09 0.07 -0.04 1.89 2.02 1py5A1 ILE 417 HG12 -0.03 -0.05 -0.16 -0.04 1.49 1.21 1py5A1 ILE 417 HG13 -0.03 0.08 -0.50 -0.04 1.21 0.72 1py5A1 ILE 417 HG23 -0.00 -0.00 -0.01 -0.04 0.93 0.87 1py5A1 ILE 417 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.72 1py5A1 GLY 418 H 0.00 0.18 0.15 -0.55 8.43 8.22 1py5A1 GLY 418 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 1py5A1 GLY 418 HA3 0.01 0.09 0.39 -0.51 4.01 3.98 1py5A1 GLY 419 H 0.03 -0.02 -0.79 -0.55 8.43 7.10 1py5A1 GLY 419 HA2 0.06 -0.01 0.13 -0.51 4.01 3.69 1py5A1 GLY 419 HA3 0.01 0.11 0.46 -0.51 4.01 4.08 1py5A1 ILE 420 H 0.02 0.81 -0.25 -0.55 8.25 8.28 1py5A1 ILE 420 HA -0.17 0.19 1.07 -0.75 4.18 4.52 1py5A1 ILE 420 HB -0.03 -0.00 -0.03 -0.04 1.89 1.78 1py5A1 ILE 420 HG12 0.02 0.00 -0.36 -0.04 1.49 1.12 1py5A1 ILE 420 HG13 -0.06 0.04 -0.01 -0.04 1.21 1.14 1py5A1 ILE 420 HG23 0.02 0.01 0.10 -0.04 0.93 1.02 1py5A1 ILE 420 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 1py5A1 HIS 421 H -0.43 0.36 0.25 -0.55 8.41 8.04 1py5A1 HIS 421 HA 0.05 0.14 0.57 -0.75 4.63 4.64 1py5A1 HIS 421 HB2 -0.02 0.21 0.01 -0.04 3.26 3.42 1py5A1 HIS 421 HB3 -0.02 -0.02 -0.38 -0.04 3.20 2.74 1py5A1 HIS 421 HD2 -0.03 0.20 -0.49 -0.04 6.97 6.61 1py5A1 HIS 421 HE1 -0.02 -0.04 -0.10 -0.04 7.75 7.55 1py5A1 GLU 422 H 0.13 0.75 0.32 -0.55 8.60 9.25 1py5A1 GLU 422 HA -0.00 0.06 0.87 -0.75 4.29 4.46 1py5A1 GLU 422 HB2 -0.02 0.08 0.16 -0.04 2.09 2.27 1py5A1 GLU 422 HB3 -0.06 0.02 0.10 -0.04 1.99 2.00 1py5A1 GLU 422 HG2 -0.04 -0.03 0.02 -0.04 2.34 2.25 1py5A1 GLU 422 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.27 1py5A1 ASP 423 H -0.02 0.01 0.11 -0.55 8.40 7.96 1py5A1 ASP 423 HA 0.04 0.12 0.44 -0.75 4.63 4.48 1py5A1 ASP 423 HB2 -0.06 0.06 -0.05 -0.04 2.71 2.62 1py5A1 ASP 423 HB3 0.00 0.01 0.13 -0.04 2.70 2.80 1py5A1 TYR 424 H 0.05 0.12 0.14 -0.55 8.29 8.04 1py5A1 TYR 424 HA -0.13 0.13 0.48 -0.75 4.56 4.28 1py5A1 TYR 424 HB2 -0.15 0.27 -0.02 -0.04 3.06 3.12 1py5A1 TYR 424 HB3 -0.14 -0.05 0.09 -0.04 2.98 2.84 1py5A1 TYR 424 HD2 -0.10 0.04 -0.28 -0.04 7.15 6.76 1py5A1 TYR 424 HE2 0.15 -0.09 -0.16 -0.04 6.85 6.71 1py5A1 GLN 425 H -1.09 0.32 0.18 -0.55 8.47 7.34 1py5A1 GLN 425 HA -0.29 0.06 0.61 -0.75 4.36 3.98 1py5A1 GLN 425 HB2 -0.46 0.01 -0.06 -0.04 2.15 1.60 1py5A1 GLN 425 HB3 -0.95 -0.04 0.01 -0.04 2.02 1.00 1py5A1 GLN 425 HG2 -0.43 0.11 -0.68 -0.04 2.40 1.35 1py5A1 GLN 425 HG3 -1.18 -0.07 -0.13 -0.04 2.39 0.97 1py5A1 GLN 425 HE21 -0.05 -0.06 -0.01 -0.04 6.97 6.81 1py5A1 GLN 425 HE22 -0.15 -0.06 -0.12 -0.04 7.69 7.31 1py5A1 LEU 426 H 0.10 0.10 0.10 -0.55 8.37 8.12 1py5A1 LEU 426 HA 0.25 0.10 0.57 -0.75 4.35 4.51 1py5A1 LEU 426 HB2 0.23 -0.01 0.05 -0.04 1.64 1.87 1py5A1 LEU 426 HB3 0.18 0.12 0.05 -0.04 1.64 1.94 1py5A1 LEU 426 HG 0.67 -0.01 -0.05 -0.04 1.64 2.21 1py5A1 LEU 426 HD13 0.26 -0.00 -0.00 -0.04 0.93 1.15 1py5A1 LEU 426 HD23 0.42 -0.01 0.02 -0.04 0.89 1.28 1py5A1 PRO 427 HA -0.73 0.03 0.48 -0.51 4.44 3.71 1py5A1 PRO 427 HB2 -0.40 0.09 0.05 -0.04 2.28 1.99 1py5A1 PRO 427 HB3 -0.75 0.06 0.11 -0.04 2.02 1.41 1py5A1 PRO 427 HG2 -0.27 -0.01 0.01 -0.04 2.03 1.71 1py5A1 PRO 427 HG3 0.13 0.15 0.03 -0.04 2.03 2.30 1py5A1 PRO 427 HD2 -0.18 0.05 0.15 -0.04 3.68 3.66 1py5A1 PRO 427 HD3 0.24 0.08 0.20 -0.04 3.65 4.12 1py5A1 TYR 428 H -0.76 0.11 0.17 -0.55 8.29 7.26 1py5A1 TYR 428 HA -0.29 -0.00 0.29 -0.75 4.56 3.80 1py5A1 TYR 428 HB2 -0.17 0.29 -0.05 -0.04 3.06 3.09 1py5A1 TYR 428 HB3 -0.17 -0.06 0.10 -0.04 2.98 2.81 1py5A1 TYR 428 HD2 -0.28 0.03 -0.18 -0.04 7.15 6.68 1py5A1 TYR 428 HE2 -0.28 0.18 -0.10 -0.04 6.85 6.60 1py5A1 TYR 429 H 0.30 0.37 -0.24 -0.55 8.29 8.17 1py5A1 TYR 429 HA 0.04 0.14 0.31 -0.75 4.56 4.30 1py5A1 TYR 429 HB2 0.07 -0.00 0.08 -0.04 3.06 3.16 1py5A1 TYR 429 HB3 0.08 0.02 0.08 -0.04 2.98 3.12 1py5A1 TYR 429 HD2 0.07 0.08 -0.06 -0.04 7.15 7.20 1py5A1 TYR 429 HE2 0.20 0.00 -0.05 -0.04 6.85 6.97 1py5A1 ASP 430 H -0.69 -0.03 -0.47 -0.55 8.40 6.66 1py5A1 ASP 430 HA -0.35 0.17 0.57 -0.75 4.63 4.27 1py5A1 ASP 430 HB2 -0.33 0.04 0.09 -0.04 2.71 2.47 1py5A1 ASP 430 HB3 -1.01 -0.01 0.00 -0.04 2.70 1.65 1py5A1 LEU 431 H -0.12 0.45 -0.29 -0.55 8.37 7.87 1py5A1 LEU 431 HA -0.09 0.18 0.88 -0.75 4.35 4.58 1py5A1 LEU 431 HB2 -0.02 -0.01 -0.02 -0.04 1.64 1.55 1py5A1 LEU 431 HB3 -0.08 -0.01 0.04 -0.04 1.64 1.55 1py5A1 LEU 431 HG -0.13 -0.10 -0.58 -0.04 1.64 0.79 1py5A1 LEU 431 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.70 1py5A1 LEU 431 HD23 -0.08 0.02 0.00 -0.04 0.89 0.80 1py5A1 VAL 432 H -0.03 0.35 0.12 -0.55 8.24 8.13 1py5A1 VAL 432 HA -0.04 0.15 0.82 -0.75 4.13 4.31 1py5A1 VAL 432 HB -0.05 -0.06 0.02 -0.04 2.12 1.99 1py5A1 VAL 432 HG13 -0.13 -0.03 -0.30 -0.04 0.97 0.48 1py5A1 VAL 432 HG23 -0.01 0.06 -0.08 -0.04 0.95 0.88 1py5A1 PRO 433 HA 0.02 0.08 0.44 -0.51 4.44 4.48 1py5A1 PRO 433 HB2 0.01 0.15 -0.07 -0.04 2.28 2.33 1py5A1 PRO 433 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 1py5A1 PRO 433 HG2 -0.01 0.00 0.04 -0.04 2.03 2.02 1py5A1 PRO 433 HG3 -0.01 0.06 0.02 -0.04 2.03 2.06 1py5A1 PRO 433 HD2 -0.02 0.00 0.13 -0.04 3.68 3.75 1py5A1 PRO 433 HD3 -0.03 0.18 0.20 -0.04 3.65 3.96 1py5A1 SER 434 H 0.03 0.07 0.12 -0.55 8.46 8.14 1py5A1 SER 434 HA 0.06 0.07 0.48 -0.75 4.49 4.35 1py5A1 SER 434 HB2 0.04 0.02 -0.07 -0.04 3.95 3.89 1py5A1 SER 434 HB3 0.06 -0.02 0.10 -0.04 3.93 4.03 1py5A1 ASP 435 H 0.04 0.06 0.13 -0.55 8.40 8.08 1py5A1 ASP 435 HA 0.03 -0.04 0.33 -0.75 4.63 4.20 1py5A1 ASP 435 HB2 0.02 -0.06 -0.07 -0.04 2.71 2.56 1py5A1 ASP 435 HB3 0.02 0.17 -0.07 -0.04 2.70 2.78 1py5A1 PRO 436 HA -0.01 0.04 0.26 -0.51 4.44 4.22 1py5A1 PRO 436 HB2 -0.03 -0.07 -0.18 -0.04 2.28 1.96 1py5A1 PRO 436 HB3 -0.04 0.03 -0.04 -0.04 2.02 1.92 1py5A1 PRO 436 HG2 0.01 -0.01 -0.04 -0.04 2.03 1.94 1py5A1 PRO 436 HG3 0.01 0.63 -0.07 -0.04 2.03 2.55 1py5A1 PRO 436 HD2 0.03 -0.08 0.07 -0.04 3.68 3.67 1py5A1 PRO 436 HD3 0.04 -0.09 0.09 -0.04 3.65 3.65 1py5A1 SER 437 H -0.02 0.08 0.17 -0.55 8.46 8.14 1py5A1 SER 437 HA -0.01 0.22 0.75 -0.75 4.49 4.71 1py5A1 SER 437 HB2 -0.02 -0.06 0.17 -0.04 3.95 4.00 1py5A1 SER 437 HB3 -0.01 0.16 0.12 -0.04 3.93 4.16 1py5A1 VAL 438 H -0.02 0.21 0.17 -0.55 8.24 8.05 1py5A1 VAL 438 HA -0.04 0.13 0.40 -0.75 4.13 3.87 1py5A1 VAL 438 HB -0.03 -0.04 0.15 -0.04 2.12 2.16 1py5A1 VAL 438 HG13 -0.04 0.02 0.01 -0.04 0.97 0.93 1py5A1 VAL 438 HG23 -0.01 0.01 0.10 -0.04 0.95 1.00 1py5A1 GLU 439 H -0.03 0.07 -0.11 -0.55 8.60 7.98 1py5A1 GLU 439 HA -0.04 0.13 0.39 -0.75 4.29 4.01 1py5A1 GLU 439 HB2 -0.03 -0.05 0.12 -0.04 2.09 2.09 1py5A1 GLU 439 HB3 -0.03 0.06 -0.05 -0.04 1.99 1.93 1py5A1 GLU 439 HG2 -0.03 0.02 0.04 -0.04 2.34 2.33 1py5A1 GLU 439 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 1py5A1 GLU 440 H -0.04 0.02 -0.24 -0.55 8.60 7.79 1py5A1 GLU 440 HA -0.06 0.09 0.42 -0.75 4.29 3.99 1py5A1 GLU 440 HB2 -0.05 -0.02 0.13 -0.04 2.09 2.11 1py5A1 GLU 440 HB3 -0.06 0.11 0.09 -0.04 1.99 2.09 1py5A1 GLU 440 HG2 -0.04 0.07 0.04 -0.04 2.34 2.38 1py5A1 GLU 440 HG3 -0.03 -0.13 0.08 -0.04 2.34 2.21 1py5A1 MET 441 H -0.09 0.40 -0.26 -0.55 8.47 7.97 1py5A1 MET 441 HA -0.23 0.10 0.52 -0.75 4.52 4.16 1py5A1 MET 441 HB2 -0.11 0.04 0.10 -0.04 2.15 2.14 1py5A1 MET 441 HB3 -0.20 0.05 -0.02 -0.04 2.03 1.82 1py5A1 MET 441 HG2 -0.08 0.05 -0.19 -0.04 2.63 2.36 1py5A1 MET 441 HG3 -0.08 0.09 -0.37 -0.04 2.56 2.16 1py5A1 MET 441 HE3 -0.45 0.05 0.01 -0.04 2.10 1.67 1py5A1 ARG 442 H -0.10 0.69 0.02 -0.55 8.46 8.52 1py5A1 ARG 442 HA -0.12 -0.01 0.35 -0.75 4.34 3.81 1py5A1 ARG 442 HB2 -0.07 0.10 0.07 -0.04 1.90 1.95 1py5A1 ARG 442 HB3 -0.07 0.05 0.13 -0.04 1.80 1.87 1py5A1 ARG 442 HG2 -0.06 -0.02 -0.23 -0.04 1.67 1.31 1py5A1 ARG 442 HG3 -0.07 -0.09 -0.06 -0.04 1.67 1.40 1py5A1 ARG 442 HD2 -0.06 0.32 -0.17 -0.04 3.22 3.27 1py5A1 ARG 442 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 1py5A1 LYS 443 H -0.09 0.47 -0.24 -0.55 8.42 8.01 1py5A1 LYS 443 HA -0.06 0.00 0.47 -0.75 4.32 3.98 1py5A1 LYS 443 HB2 -0.07 0.12 0.09 -0.04 1.87 1.97 1py5A1 LYS 443 HB3 -0.06 -0.02 0.04 -0.04 1.79 1.72 1py5A1 LYS 443 HG2 -0.05 -0.05 0.03 -0.04 1.46 1.36 1py5A1 LYS 443 HG3 -0.06 0.18 0.11 -0.04 1.46 1.66 1py5A1 LYS 443 HD2 -0.04 -0.08 -0.06 -0.04 1.69 1.47 1py5A1 LYS 443 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.60 1py5A1 LYS 443 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1py5A1 LYS 443 HE3 -0.04 0.01 0.00 -0.04 2.99 2.92 1py5A1 VAL 444 H -0.14 0.30 -0.28 -0.55 8.24 7.57 1py5A1 VAL 444 HA -0.10 0.05 0.52 -0.75 4.13 3.84 1py5A1 VAL 444 HB -0.27 0.07 0.20 -0.04 2.12 2.08 1py5A1 VAL 444 HG13 -0.19 -0.00 -0.17 -0.04 0.97 0.57 1py5A1 VAL 444 HG23 -0.12 0.02 0.04 -0.04 0.95 0.86 1py5A1 VAL 445 H -0.22 0.83 0.13 -0.55 8.24 8.43 1py5A1 VAL 445 HA -0.13 0.24 0.62 -0.75 4.13 4.11 1py5A1 VAL 445 HB -0.21 -0.01 0.03 -0.04 2.12 1.88 1py5A1 VAL 445 HG13 -0.12 -0.00 -0.10 -0.04 0.97 0.71 1py5A1 VAL 445 HG23 -0.48 0.04 0.00 -0.04 0.95 0.47 1py5A1 CYS 446 H -0.11 0.44 -0.01 -0.55 8.50 8.27 1py5A1 CYS 446 HA -0.06 0.17 0.86 -0.75 4.58 4.80 1py5A1 CYS 446 HB2 -0.07 0.24 0.16 -0.04 2.97 3.26 1py5A1 CYS 446 HB3 -0.06 -0.04 -0.02 -0.04 2.97 2.81 1py5A1 GLU 447 H -0.07 0.30 0.07 -0.55 8.60 8.36 1py5A1 GLU 447 HA -0.04 0.11 0.72 -0.75 4.29 4.34 1py5A1 GLU 447 HB2 -0.05 0.19 0.30 -0.04 2.09 2.49 1py5A1 GLU 447 HB3 -0.04 -0.03 0.03 -0.04 1.99 1.92 1py5A1 GLU 447 HG2 -0.04 0.00 -0.02 -0.04 2.34 2.24 1py5A1 GLU 447 HG3 -0.05 0.01 -0.05 -0.04 2.34 2.22 1py5A1 GLN 448 H -0.06 0.58 0.14 -0.55 8.47 8.58 1py5A1 GLN 448 HA -0.03 0.07 0.57 -0.75 4.36 4.21 1py5A1 GLN 448 HB2 -0.06 0.14 0.19 -0.04 2.15 2.38 1py5A1 GLN 448 HB3 -0.04 -0.05 0.10 -0.04 2.02 1.99 1py5A1 GLN 448 HG2 -0.04 -0.05 0.01 -0.04 2.40 2.28 1py5A1 GLN 448 HG3 -0.05 0.03 0.07 -0.04 2.39 2.41 1py5A1 GLN 448 HE21 -0.06 -0.03 -0.15 -0.04 6.97 6.70 1py5A1 GLN 448 HE22 -0.06 0.00 -0.24 -0.04 7.69 7.35 1py5A1 LYS 449 H -0.04 -0.03 -0.78 -0.55 8.42 7.02 1py5A1 LYS 449 HA -0.02 0.22 0.17 -0.75 4.32 3.93 1py5A1 LYS 449 HB2 -0.00 0.12 0.03 -0.04 1.87 1.98 1py5A1 LYS 449 HB3 0.01 -0.10 0.13 -0.04 1.79 1.80 1py5A1 LYS 449 HG2 -0.02 0.10 -0.52 -0.04 1.46 0.99 1py5A1 LYS 449 HG3 -0.00 -0.06 -0.15 -0.04 1.46 1.20 1py5A1 LYS 449 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.62 1py5A1 LYS 449 HD3 0.01 -0.12 0.01 -0.04 1.68 1.54 1py5A1 LYS 449 HE2 -0.01 0.11 0.06 -0.04 2.99 3.11 1py5A1 LYS 449 HE3 -0.02 0.39 0.07 -0.04 2.99 3.39 1py5A1 LEU 450 H -0.05 0.49 -0.02 -0.55 8.37 8.24 1py5A1 LEU 450 HA -0.03 0.14 0.90 -0.75 4.35 4.60 1py5A1 LEU 450 HB2 -0.04 0.00 -0.00 -0.04 1.64 1.55 1py5A1 LEU 450 HB3 -0.05 -0.03 -0.07 -0.04 1.64 1.45 1py5A1 LEU 450 HG -0.04 0.01 -0.26 -0.04 1.64 1.30 1py5A1 LEU 450 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.78 1py5A1 LEU 450 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 1py5A1 ARG 451 H -0.09 0.17 0.15 -0.55 8.46 8.14 1py5A1 ARG 451 HA -0.32 0.17 0.81 -0.75 4.34 4.25 1py5A1 ARG 451 HB2 -0.06 -0.02 0.01 -0.04 1.90 1.79 1py5A1 ARG 451 HB3 -0.40 0.09 -0.01 -0.04 1.80 1.44 1py5A1 ARG 451 HG2 0.07 -0.01 -0.01 -0.04 1.67 1.67 1py5A1 ARG 451 HG3 -1.38 -0.04 0.06 -0.04 1.67 0.27 1py5A1 ARG 451 HD2 -0.10 -0.02 0.01 -0.04 3.22 3.07 1py5A1 ARG 451 HD3 -0.07 -0.04 -0.71 -0.04 3.22 2.36 1py5A1 PRO 452 HA -0.80 -0.07 0.45 -0.51 4.44 3.51 1py5A1 PRO 452 HB2 -1.38 0.06 -0.01 -0.04 2.28 0.91 1py5A1 PRO 452 HB3 -2.47 0.00 0.09 -0.04 2.02 -0.40 1py5A1 PRO 452 HG2 -1.49 0.05 0.08 -0.04 2.03 0.63 1py5A1 PRO 452 HG3 -1.82 -0.11 0.10 -0.04 2.03 0.16 1py5A1 PRO 452 HD2 -2.39 0.13 0.16 -0.04 3.68 1.54 1py5A1 PRO 452 HD3 -1.41 0.19 0.15 -0.04 3.65 2.54 1py5A1 ASN 453 H -0.19 0.02 0.15 -0.55 8.53 7.96 1py5A1 ASN 453 HA -0.02 0.13 0.51 -0.75 4.76 4.63 1py5A1 ASN 453 HB2 -0.04 0.04 0.07 -0.04 2.88 2.91 1py5A1 ASN 453 HB3 0.08 -0.04 0.08 -0.04 2.79 2.88 1py5A1 ASN 453 HD21 -0.08 -0.06 -0.20 -0.04 7.03 6.65 1py5A1 ASN 453 HD22 0.00 -0.00 -0.15 -0.04 7.74 7.55 1py5A1 ILE 454 H 0.02 0.17 0.09 -0.55 8.25 7.98 1py5A1 ILE 454 HA -0.33 0.21 0.79 -0.75 4.18 4.09 1py5A1 ILE 454 HB 0.08 -0.03 0.12 -0.04 1.89 2.02 1py5A1 ILE 454 HG12 0.47 0.01 -0.08 -0.04 1.49 1.85 1py5A1 ILE 454 HG13 0.38 0.09 -0.27 -0.04 1.21 1.37 1py5A1 ILE 454 HG23 0.15 -0.00 -0.16 -0.04 0.93 0.88 1py5A1 ILE 454 HD13 0.19 -0.01 -0.02 -0.04 0.88 1.00 1py5A1 PRO 455 HA -0.26 0.02 0.47 -0.51 4.44 4.15 1py5A1 PRO 455 HB2 -1.00 -0.04 0.10 -0.04 2.28 1.29 1py5A1 PRO 455 HB3 -0.33 0.03 0.07 -0.04 2.02 1.75 1py5A1 PRO 455 HG2 -0.68 0.10 0.04 -0.04 2.03 1.45 1py5A1 PRO 455 HG3 -0.35 0.04 -0.01 -0.04 2.03 1.67 1py5A1 PRO 455 HD2 -2.58 0.11 0.19 -0.04 3.68 1.35 1py5A1 PRO 455 HD3 -0.56 0.42 -0.05 -0.04 3.65 3.42 1py5A1 ASN 456 H -0.11 0.18 0.20 -0.55 8.53 8.25 1py5A1 ASN 456 HA -0.01 0.14 0.33 -0.75 4.76 4.46 1py5A1 ASN 456 HB2 -0.03 -0.03 0.12 -0.04 2.88 2.90 1py5A1 ASN 456 HB3 -0.00 0.02 0.03 -0.04 2.79 2.79 1py5A1 ASN 456 HD21 -0.01 0.03 0.03 -0.04 7.03 7.03 1py5A1 ASN 456 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.70 1py5A1 ARG 457 H -0.07 0.03 -0.61 -0.55 8.46 7.26 1py5A1 ARG 457 HA 0.05 0.11 0.43 -0.75 4.34 4.18 1py5A1 ARG 457 HB2 0.08 0.03 0.03 -0.04 1.90 2.00 1py5A1 ARG 457 HB3 0.02 -0.00 0.01 -0.04 1.80 1.79 1py5A1 ARG 457 HG2 -0.09 -0.11 -0.08 -0.04 1.67 1.35 1py5A1 ARG 457 HG3 0.31 0.07 -0.24 -0.04 1.67 1.76 1py5A1 ARG 457 HD2 0.07 0.01 -0.07 -0.04 3.22 3.18 1py5A1 ARG 457 HD3 -0.00 -0.02 -0.06 -0.04 3.22 3.10 1py5A1 TRP 458 H 0.13 0.63 -0.23 -0.55 7.97 7.96 1py5A1 TRP 458 HA -0.01 0.01 0.28 -0.75 4.62 4.14 1py5A1 TRP 458 HB2 0.02 0.19 -0.02 -0.04 3.23 3.38 1py5A1 TRP 458 HB3 0.00 0.04 0.05 -0.04 3.23 3.28 1py5A1 TRP 458 HD1 -0.02 -0.10 -0.15 -0.04 7.22 6.91 1py5A1 TRP 458 HE1 -0.07 0.07 -0.02 -0.04 10.20 10.14 1py5A1 TRP 458 HE3 0.05 -0.01 -0.01 -0.04 7.59 7.58 1py5A1 TRP 458 HZ2 -0.29 0.00 -0.14 -0.04 7.44 6.97 1py5A1 TRP 458 HZ3 0.21 -0.02 -0.03 -0.04 7.13 7.26 1py5A1 TRP 458 HH2 -0.67 0.10 0.03 -0.04 7.19 6.61 1py5A1 GLN 459 H 0.14 0.18 -1.20 -0.55 8.47 7.05 1py5A1 GLN 459 HA 0.09 0.17 0.84 -0.75 4.36 4.71 1py5A1 GLN 459 HB2 0.07 0.22 0.01 -0.04 2.15 2.40 1py5A1 GLN 459 HB3 0.05 -0.05 0.08 -0.04 2.02 2.07 1py5A1 GLN 459 HG2 0.10 0.04 -0.14 -0.04 2.40 2.35 1py5A1 GLN 459 HG3 0.09 0.02 -0.15 -0.04 2.39 2.30 1py5A1 GLN 459 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.92 1py5A1 GLN 459 HE22 0.05 0.01 -0.03 -0.04 7.69 7.67 1py5A1 SER 460 H 0.09 0.76 0.05 -0.55 8.46 8.81 1py5A1 SER 460 HA 0.03 0.12 0.64 -0.75 4.49 4.53 1py5A1 SER 460 HB2 0.06 0.10 0.13 -0.04 3.95 4.20 1py5A1 SER 460 HB3 0.03 -0.05 0.19 -0.04 3.93 4.06 1py5A1 CYS 461 H 0.04 0.22 -0.67 -0.55 8.50 7.54 1py5A1 CYS 461 HA -0.00 0.12 0.66 -0.75 4.58 4.60 1py5A1 CYS 461 HB2 -0.00 0.16 -0.14 -0.04 2.97 2.94 1py5A1 CYS 461 HB3 -0.00 0.04 -0.06 -0.04 2.97 2.90 1py5A1 GLU 462 H -0.01 0.22 0.08 -0.55 8.60 8.35 1py5A1 GLU 462 HA -0.01 0.13 0.37 -0.75 4.29 4.03 1py5A1 GLU 462 HB2 -0.01 0.07 0.13 -0.04 2.09 2.25 1py5A1 GLU 462 HB3 -0.02 -0.05 0.15 -0.04 1.99 2.03 1py5A1 GLU 462 HG2 -0.01 0.06 -0.00 -0.04 2.34 2.34 1py5A1 GLU 462 HG3 -0.02 -0.01 -0.17 -0.04 2.34 2.10 1py5A1 ALA 463 H -0.05 0.12 -0.08 -0.55 8.40 7.84 1py5A1 ALA 463 HA -0.07 0.09 0.36 -0.75 4.34 3.97 1py5A1 ALA 463 HB3 -0.09 0.03 0.05 -0.04 1.41 1.35 1py5A1 LEU 464 H -0.09 0.12 -0.32 -0.55 8.37 7.53 1py5A1 LEU 464 HA -0.27 0.04 0.59 -0.75 4.35 3.95 1py5A1 LEU 464 HB2 -0.09 -0.01 0.07 -0.04 1.64 1.57 1py5A1 LEU 464 HB3 -0.15 0.07 0.09 -0.04 1.64 1.61 1py5A1 LEU 464 HG -0.74 0.03 0.05 -0.04 1.64 0.94 1py5A1 LEU 464 HD13 -0.22 -0.04 -0.10 -0.04 0.93 0.54 1py5A1 LEU 464 HD23 -0.27 0.02 -0.03 -0.04 0.89 0.57 1py5A1 ARG 465 H -0.02 0.33 -0.19 -0.55 8.46 8.03 1py5A1 ARG 465 HA 0.07 0.13 0.53 -0.75 4.34 4.32 1py5A1 ARG 465 HB2 0.03 0.05 0.08 -0.04 1.90 2.01 1py5A1 ARG 465 HB3 0.01 0.06 0.17 -0.04 1.80 1.99 1py5A1 ARG 465 HG2 0.04 -0.05 0.01 -0.04 1.67 1.63 1py5A1 ARG 465 HG3 0.04 0.01 0.05 -0.04 1.67 1.74 1py5A1 ARG 465 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.16 1py5A1 ARG 465 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 1py5A1 VAL 466 H -0.03 0.46 -0.09 -0.55 8.24 8.03 1py5A1 VAL 466 HA -0.01 0.06 0.47 -0.75 4.13 3.89 1py5A1 VAL 466 HB -0.05 0.08 0.16 -0.04 2.12 2.27 1py5A1 VAL 466 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.74 1py5A1 VAL 466 HG23 -0.02 0.07 0.00 -0.04 0.95 0.96 1py5A1 MET 467 H -0.09 0.58 0.02 -0.55 8.47 8.43 1py5A1 MET 467 HA -0.05 -0.02 0.34 -0.75 4.52 4.03 1py5A1 MET 467 HB2 -0.22 0.07 0.15 -0.04 2.15 2.10 1py5A1 MET 467 HB3 -0.19 -0.01 -0.04 -0.04 2.03 1.75 1py5A1 MET 467 HG2 -0.18 0.11 0.12 -0.04 2.63 2.64 1py5A1 MET 467 HG3 -0.28 -0.03 -0.02 -0.04 2.56 2.19 1py5A1 MET 467 HE3 -0.46 -0.01 0.00 -0.04 2.10 1.59 1py5A1 ALA 468 H 0.00 0.45 -0.54 -0.55 8.40 7.77 1py5A1 ALA 468 HA 0.15 -0.01 0.38 -0.75 4.34 4.11 1py5A1 ALA 468 HB3 0.22 0.05 0.05 -0.04 1.41 1.70 1py5A1 LYS 469 H 0.01 0.39 -0.31 -0.55 8.42 7.95 1py5A1 LYS 469 HA -0.02 0.01 0.47 -0.75 4.32 4.03 1py5A1 LYS 469 HB2 0.01 0.16 0.19 -0.04 1.87 2.19 1py5A1 LYS 469 HB3 -0.00 0.04 0.16 -0.04 1.79 1.95 1py5A1 LYS 469 HG2 0.00 -0.04 -0.09 -0.04 1.46 1.29 1py5A1 LYS 469 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 1py5A1 LYS 469 HD2 0.02 0.03 -0.00 -0.04 1.69 1.70 1py5A1 LYS 469 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1py5A1 LYS 469 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 1py5A1 LYS 469 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1py5A1 ILE 470 H -0.03 0.58 -0.09 -0.55 8.25 8.17 1py5A1 ILE 470 HA -0.06 -0.01 0.33 -0.75 4.18 3.69 1py5A1 ILE 470 HB 0.08 0.13 0.09 -0.04 1.89 2.15 1py5A1 ILE 470 HG12 0.03 -0.06 -0.03 -0.04 1.49 1.39 1py5A1 ILE 470 HG13 0.01 0.06 -0.04 -0.04 1.21 1.20 1py5A1 ILE 470 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.74 1py5A1 ILE 470 HD13 0.07 -0.02 -0.10 -0.04 0.88 0.78 1py5A1 MET 471 H -0.16 0.55 -0.25 -0.55 8.47 8.06 1py5A1 MET 471 HA -0.73 -0.04 0.37 -0.75 4.52 3.36 1py5A1 MET 471 HB2 -0.42 0.13 0.13 -0.04 2.15 1.94 1py5A1 MET 471 HB3 -1.49 -0.03 -0.03 -0.04 2.03 0.44 1py5A1 MET 471 HG2 -0.05 -0.08 0.02 -0.04 2.63 2.48 1py5A1 MET 471 HG3 -0.03 0.60 0.10 -0.04 2.56 3.18 1py5A1 MET 471 HE3 0.50 0.02 -0.02 -0.04 2.10 2.56 1py5A1 ARG 472 H -0.34 0.50 -0.10 -0.55 8.46 7.96 1py5A1 ARG 472 HA -0.22 0.02 0.36 -0.75 4.34 3.75 1py5A1 ARG 472 HB2 -0.14 0.12 0.14 -0.04 1.90 1.98 1py5A1 ARG 472 HB3 -0.13 -0.05 -0.01 -0.04 1.80 1.57 1py5A1 ARG 472 HG2 0.03 -0.04 0.04 -0.04 1.67 1.66 1py5A1 ARG 472 HG3 -0.06 0.21 0.12 -0.04 1.67 1.89 1py5A1 ARG 472 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1py5A1 ARG 472 HD3 0.02 -0.05 -0.00 -0.04 3.22 3.15 1py5A1 GLU 473 H -0.27 0.53 -0.27 -0.55 8.60 8.05 1py5A1 GLU 473 HA -0.70 0.04 0.47 -0.75 4.29 3.35 1py5A1 GLU 473 HB2 -0.08 0.08 0.09 -0.04 2.09 2.14 1py5A1 GLU 473 HB3 0.06 -0.09 0.17 -0.04 1.99 2.09 1py5A1 GLU 473 HG2 0.09 -0.04 0.01 -0.04 2.34 2.36 1py5A1 GLU 473 HG3 -0.06 0.26 0.08 -0.04 2.34 2.59 1py5A1 CYS 474 H -0.46 0.51 -0.59 -0.55 8.50 7.41 1py5A1 CYS 474 HA -0.04 0.04 0.90 -0.75 4.58 4.73 1py5A1 CYS 474 HB2 -0.56 0.14 0.13 -0.04 2.97 2.63 1py5A1 CYS 474 HB3 -0.13 -0.00 0.00 -0.04 2.97 2.80 1py5A1 TRP 475 H -0.22 0.31 -0.02 -0.55 7.97 7.50 1py5A1 TRP 475 HA 0.17 0.15 0.80 -0.75 4.62 4.99 1py5A1 TRP 475 HB2 -0.11 0.05 0.09 -0.04 3.23 3.23 1py5A1 TRP 475 HB3 0.03 -0.03 0.13 -0.04 3.23 3.31 1py5A1 TRP 475 HD1 -0.42 0.09 -0.19 -0.04 7.22 6.66 1py5A1 TRP 475 HE1 -0.34 -0.14 -0.18 -0.04 10.20 9.49 1py5A1 TRP 475 HE3 -0.08 0.00 -0.09 -0.04 7.59 7.38 1py5A1 TRP 475 HZ2 -0.05 -0.01 -0.23 -0.04 7.44 7.11 1py5A1 TRP 475 HZ3 -0.05 0.10 -0.12 -0.04 7.13 7.02 1py5A1 TRP 475 HH2 -0.01 -0.01 -0.12 -0.04 7.19 7.01 1py5A1 TYR 476 H 0.02 0.10 -0.34 -0.55 8.29 7.52 1py5A1 TYR 476 HA 0.13 0.04 0.37 -0.75 4.56 4.34 1py5A1 TYR 476 HB2 0.08 0.05 -0.18 -0.04 3.06 2.97 1py5A1 TYR 476 HB3 0.06 -0.16 -0.06 -0.04 2.98 2.78 1py5A1 TYR 476 HD2 0.06 -0.00 -0.22 -0.04 7.15 6.94 1py5A1 TYR 476 HE2 0.03 0.02 0.00 -0.04 6.85 6.86 1py5A1 ALA 477 H 0.19 0.16 0.17 -0.55 8.40 8.37 1py5A1 ALA 477 HA 0.06 0.10 0.37 -0.75 4.34 4.11 1py5A1 ALA 477 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 1py5A1 ASN 478 H 0.11 0.07 -0.34 -0.55 8.53 7.82 1py5A1 ASN 478 HA 0.01 0.10 0.69 -0.75 4.76 4.80 1py5A1 ASN 478 HB2 -0.00 0.06 0.03 -0.04 2.88 2.93 1py5A1 ASN 478 HB3 -0.02 0.01 0.12 -0.04 2.79 2.85 1py5A1 ASN 478 HD21 -0.03 0.02 -0.03 -0.04 7.03 6.95 1py5A1 ASN 478 HD22 -0.03 0.05 -0.02 -0.04 7.74 7.70 1py5A1 GLY 479 H 0.01 0.22 0.12 -0.55 8.43 8.23 1py5A1 GLY 479 HA2 0.08 0.20 0.26 -0.51 4.01 4.04 1py5A1 GLY 479 HA3 0.01 -0.01 0.29 -0.51 4.01 3.79 1py5A1 ALA 480 H -0.00 0.03 -0.34 -0.55 8.40 7.53 1py5A1 ALA 480 HA 0.00 0.07 0.37 -0.75 4.34 4.03 1py5A1 ALA 480 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.36 1py5A1 ALA 481 H 0.00 0.46 -0.34 -0.55 8.40 7.97 1py5A1 ALA 481 HA -0.06 0.12 0.72 -0.75 4.34 4.37 1py5A1 ALA 481 HB3 -0.30 -0.01 0.05 -0.04 1.41 1.11 1py5A1 ARG 482 H 0.11 0.24 -0.27 -0.55 8.46 7.99 1py5A1 ARG 482 HA 0.33 0.23 0.57 -0.75 4.34 4.71 1py5A1 ARG 482 HB2 0.11 0.03 0.13 -0.04 1.90 2.13 1py5A1 ARG 482 HB3 0.11 0.01 0.18 -0.04 1.80 2.06 1py5A1 ARG 482 HG2 0.23 -0.10 -0.23 -0.04 1.67 1.52 1py5A1 ARG 482 HG3 0.23 -0.07 -0.11 -0.04 1.67 1.67 1py5A1 ARG 482 HD2 0.12 -0.10 0.10 -0.04 3.22 3.31 1py5A1 ARG 482 HD3 0.20 0.12 0.08 -0.04 3.22 3.58 1py5A1 LEU 483 H 0.08 0.44 0.27 -0.55 8.37 8.61 1py5A1 LEU 483 HA 0.06 0.04 0.51 -0.75 4.35 4.21 1py5A1 LEU 483 HB2 0.01 0.01 -0.00 -0.04 1.64 1.61 1py5A1 LEU 483 HB3 0.03 -0.11 0.06 -0.04 1.64 1.58 1py5A1 LEU 483 HG 0.05 0.17 0.09 -0.04 1.64 1.91 1py5A1 LEU 483 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.84 1py5A1 LEU 483 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.90 1py5A1 THR 484 H 0.05 0.04 0.18 -0.55 8.28 8.00 1py5A1 THR 484 HA 0.07 0.24 0.66 -0.75 4.39 4.61 1py5A1 THR 484 HB 0.05 0.17 0.10 -0.04 4.32 4.60 1py5A1 THR 484 HG23 0.05 -0.06 -0.01 -0.04 1.22 1.15 1py5A1 ALA 485 H 0.12 0.22 0.13 -0.55 8.40 8.33 1py5A1 ALA 485 HA 0.03 0.12 0.41 -0.75 4.34 4.15 1py5A1 ALA 485 HB3 0.00 0.06 0.02 -0.04 1.41 1.44 1py5A1 LEU 486 H 0.07 0.11 -0.09 -0.55 8.37 7.91 1py5A1 LEU 486 HA 0.04 0.12 0.36 -0.75 4.35 4.12 1py5A1 LEU 486 HB2 0.06 0.01 0.11 -0.04 1.64 1.78 1py5A1 LEU 486 HB3 0.05 0.01 -0.02 -0.04 1.64 1.64 1py5A1 LEU 486 HG 0.05 0.06 0.01 -0.04 1.64 1.73 1py5A1 LEU 486 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 1py5A1 LEU 486 HD23 0.04 -0.00 0.00 -0.04 0.89 0.89 1py5A1 ARG 487 H 0.05 0.03 -0.30 -0.55 8.46 7.69 1py5A1 ARG 487 HA 0.03 0.06 0.38 -0.75 4.34 4.06 1py5A1 ARG 487 HB2 0.04 0.01 0.11 -0.04 1.90 2.02 1py5A1 ARG 487 HB3 0.04 0.10 0.16 -0.04 1.80 2.06 1py5A1 ARG 487 HG2 0.04 0.04 -0.03 -0.04 1.67 1.67 1py5A1 ARG 487 HG3 0.03 -0.04 -0.29 -0.04 1.67 1.33 1py5A1 ARG 487 HD2 0.03 0.01 0.03 -0.04 3.22 3.26 1py5A1 ARG 487 HD3 0.03 0.05 -0.01 -0.04 3.22 3.26 1py5A1 ILE 488 H 0.04 0.51 -0.20 -0.55 8.25 8.05 1py5A1 ILE 488 HA 0.05 0.01 0.36 -0.75 4.18 3.85 1py5A1 ILE 488 HB 0.07 0.07 0.07 -0.04 1.89 2.07 1py5A1 ILE 488 HG12 0.03 -0.04 -0.05 -0.04 1.49 1.39 1py5A1 ILE 488 HG13 0.03 0.33 -0.01 -0.04 1.21 1.52 1py5A1 ILE 488 HG23 0.22 -0.01 -0.10 -0.04 0.93 1.00 1py5A1 ILE 488 HD13 -0.06 -0.00 -0.14 -0.04 0.88 0.63 1py5A1 LYS 489 H 0.05 0.53 -0.28 -0.55 8.42 8.17 1py5A1 LYS 489 HA 0.05 0.00 0.36 -0.75 4.32 3.98 1py5A1 LYS 489 HB2 0.05 0.05 -0.03 -0.04 1.87 1.90 1py5A1 LYS 489 HB3 0.04 0.15 0.10 -0.04 1.79 2.04 1py5A1 LYS 489 HG2 0.05 -0.02 0.01 -0.04 1.46 1.45 1py5A1 LYS 489 HG3 0.05 -0.00 -0.03 -0.04 1.46 1.44 1py5A1 LYS 489 HD2 0.03 -0.08 -0.18 -0.04 1.69 1.41 1py5A1 LYS 489 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 1py5A1 LYS 489 HE2 0.05 0.00 -0.08 -0.04 2.99 2.92 1py5A1 LYS 489 HE3 0.04 0.10 -0.27 -0.04 2.99 2.82 1py5A1 LYS 490 H 0.03 0.47 -0.22 -0.55 8.42 8.15 1py5A1 LYS 490 HA 0.02 0.03 0.44 -0.75 4.32 4.06 1py5A1 LYS 490 HB2 0.03 0.12 0.21 -0.04 1.87 2.18 1py5A1 LYS 490 HB3 0.02 -0.04 0.02 -0.04 1.79 1.76 1py5A1 LYS 490 HG2 0.03 -0.03 0.01 -0.04 1.46 1.42 1py5A1 LYS 490 HG3 0.03 0.23 0.05 -0.04 1.46 1.72 1py5A1 LYS 490 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.61 1py5A1 LYS 490 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.64 1py5A1 LYS 490 HE2 0.03 0.01 -0.05 -0.04 2.99 2.95 1py5A1 LYS 490 HE3 0.03 -0.07 -0.16 -0.04 2.99 2.76 1py5A1 THR 491 H 0.02 0.55 0.02 -0.55 8.28 8.32 1py5A1 THR 491 HA 0.01 0.03 0.39 -0.75 4.39 4.06 1py5A1 THR 491 HB 0.01 -0.03 0.04 -0.04 4.32 4.30 1py5A1 THR 491 HG23 0.02 0.10 0.05 -0.04 1.22 1.35 1py5A1 LEU 492 H 0.02 0.65 -0.20 -0.55 8.37 8.29 1py5A1 LEU 492 HA -0.03 -0.00 0.41 -0.75 4.35 3.97 1py5A1 LEU 492 HB2 0.01 0.38 0.13 -0.04 1.64 2.11 1py5A1 LEU 492 HB3 -0.02 -0.01 -0.07 -0.04 1.64 1.50 1py5A1 LEU 492 HG -0.12 -0.02 -0.03 -0.04 1.64 1.43 1py5A1 LEU 492 HD13 -0.10 -0.01 -0.05 -0.04 0.93 0.73 1py5A1 LEU 492 HD23 -0.10 0.00 -0.24 -0.04 0.89 0.51 1py5A1 SER 493 H 0.01 0.46 -0.33 -0.55 8.46 8.05 1py5A1 SER 493 HA -0.01 0.00 0.50 -0.75 4.49 4.23 1py5A1 SER 493 HB2 0.01 0.17 0.17 -0.04 3.95 4.26 1py5A1 SER 493 HB3 0.01 0.10 0.26 -0.04 3.93 4.26 1py5A1 GLN 494 H 0.00 0.73 0.03 -0.55 8.47 8.69 1py5A1 GLN 494 HA -0.00 -0.00 0.38 -0.75 4.36 3.98 1py5A1 GLN 494 HB2 0.00 0.05 0.13 -0.04 2.15 2.30 1py5A1 GLN 494 HB3 -0.00 0.11 0.12 -0.04 2.02 2.21 1py5A1 GLN 494 HG2 -0.00 -0.02 -0.09 -0.04 2.40 2.24 1py5A1 GLN 494 HG3 -0.00 -0.03 0.06 -0.04 2.39 2.38 1py5A1 GLN 494 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 1py5A1 GLN 494 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1py5A1 LEU 495 H -0.02 0.47 -0.33 -0.55 8.37 7.95 1py5A1 LEU 495 HA -0.02 0.02 0.50 -0.75 4.35 4.10 1py5A1 LEU 495 HB2 -0.03 -0.00 0.07 -0.04 1.64 1.64 1py5A1 LEU 495 HB3 -0.04 0.10 0.11 -0.04 1.64 1.78 1py5A1 LEU 495 HG -0.05 0.01 -0.18 -0.04 1.64 1.37 1py5A1 LEU 495 HD13 -0.04 -0.03 0.01 -0.04 0.93 0.83 1py5A1 LEU 495 HD23 -0.07 -0.02 0.02 -0.04 0.89 0.77 1py5A1 SER 496 H -0.02 0.36 -0.48 -0.55 8.46 7.77 1py5A1 SER 496 HA -0.04 -0.02 0.50 -0.75 4.49 4.18 1py5A1 SER 496 HB2 -0.03 0.01 0.12 -0.04 3.95 4.01 1py5A1 SER 496 HB3 -0.02 0.23 0.32 -0.04 3.93 4.43 1py5A1 GLN 497 H -0.01 0.51 0.04 -0.55 8.47 8.45 1py5A1 GLN 497 HA -0.01 0.12 0.39 -0.75 4.36 4.09 1py5A1 GLN 497 HB2 -0.01 0.03 -0.01 -0.04 2.15 2.12 1py5A1 GLN 497 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 1py5A1 GLN 497 HG2 -0.01 -0.02 0.06 -0.04 2.40 2.39 1py5A1 GLN 497 HG3 -0.01 0.12 0.12 -0.04 2.39 2.58 1py5A1 GLN 497 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.88 1py5A1 GLN 497 HE22 -0.00 0.02 0.03 -0.04 7.69 7.70 1py5A1 GLN 498 H -0.02 0.33 -0.31 -0.55 8.47 7.93 1py5A1 GLN 498 HA -0.01 0.02 0.34 -0.75 4.36 3.96 1py5A1 GLN 498 HB2 -0.02 0.09 0.05 -0.04 2.15 2.24 1py5A1 GLN 498 HB3 -0.02 -0.06 -0.03 -0.04 2.02 1.87 1py5A1 GLN 498 HG2 -0.01 -0.06 0.04 -0.04 2.40 2.34 1py5A1 GLN 498 HG3 -0.01 0.33 0.14 -0.04 2.39 2.81 1py5A1 GLN 498 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.87 1py5A1 GLN 498 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 1py5A1 GLU 499 H -0.02 0.31 -0.42 -0.55 8.60 7.92 1py5A1 GLU 499 HA -0.02 0.06 0.69 -0.75 4.29 4.26 1py5A1 GLU 499 HB2 -0.04 0.15 0.14 -0.04 2.09 2.31 1py5A1 GLU 499 HB3 -0.04 -0.14 0.03 -0.04 1.99 1.81 1py5A1 GLU 499 HG2 -0.04 0.13 0.03 -0.04 2.34 2.42 1py5A1 GLU 499 HG3 -0.05 -0.09 0.00 -0.04 2.34 2.16 1py5A1 GLY 500 H -0.02 0.44 -0.23 -0.55 8.43 8.07 1py5A1 GLY 500 HA2 -0.02 0.06 0.13 -0.51 4.01 3.68 1py5A1 GLY 500 HA3 -0.02 0.15 0.72 -0.51 4.01 4.34