============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 8 1.040 -41.003 38.004 -15.772 -99.200 -91.000 TRP6 8 1.020 -41.939 40.147 -15.425 -99.200 -91.000 TRP 20 1.040 -45.794 43.575 -15.053 -99.200 -91.000 TRP6 20 1.020 -47.572 42.019 -15.108 -99.200 -91.000 TYR 28 0.840 -50.149 45.666 -17.321 -99.200 -91.000 PHE 31 1.000 -45.467 37.937 -18.562 -99.200 -91.000 TYR 61 0.840 -36.144 39.517 -4.688 -99.200 -91.000 TYR 77 0.840 -15.352 52.316 -5.711 -99.200 -91.000 TYR 85 0.840 -15.477 53.998 6.742 -99.200 -91.000 TYR 89 0.840 -12.618 45.828 6.016 -99.200 -91.000 PHE 94 1.000 -22.959 48.798 3.436 -99.200 -91.000 TRP 97 1.040 -26.751 44.473 7.347 -99.200 -91.000 TRP6 97 1.020 -27.910 45.352 5.476 -99.200 -91.000 PHE 102 1.000 -19.828 39.753 8.472 -99.200 -91.000 TRP 109 1.040 -25.261 54.243 13.822 -99.200 -91.000 TRP6 109 1.020 -24.476 54.425 16.046 -99.200 -91.000 PHE 111 1.000 -22.395 59.563 14.778 -99.200 -91.000 HIS 127 0.900 -37.752 53.141 -0.674 -99.200 -91.000 PHE 131 1.000 -43.264 41.719 0.239 -99.200 -91.000 TYR 132 0.840 -39.113 49.933 3.087 -99.200 -91.000 TRP 137 1.040 -39.095 54.117 19.603 -99.200 -91.000 TRP6 137 1.020 -37.491 52.426 19.203 -99.200 -91.000 PHE 142 1.000 -49.116 48.022 20.175 -99.200 -91.000 PHE 144 1.000 -38.675 47.114 17.530 -99.200 -91.000 TRP 154 1.040 -33.807 53.501 7.097 -99.200 -91.000 TRP6 154 1.020 -34.747 54.900 5.436 -99.200 -91.000 TRP 155 1.040 -33.976 51.605 15.081 -99.200 -91.000 TRP6 155 1.020 -33.787 53.782 15.978 -99.200 -91.000 PHE 213 1.000 -24.671 57.154 27.377 -99.200 -91.000 HIS 215 0.900 -29.998 48.230 28.434 -99.200 -91.000 PHE 224 1.000 -20.091 44.162 10.696 -99.200 -91.000 PHE 226 1.000 -19.546 50.931 7.137 -99.200 -91.000 HIS 234 0.900 -29.025 70.423 -2.674 -99.200 -91.000 PHE 236 1.000 -22.445 61.555 -4.362 -99.200 -91.000 PHE 247 1.000 -21.316 48.761 -2.049 -99.200 -91.000 PHE 248 1.000 -25.728 44.987 -0.896 -99.200 -91.000 TRP 250 1.040 -16.678 46.049 -7.412 -99.200 -91.000 TRP6 250 1.020 -15.836 46.917 -5.376 -99.200 -91.000 HIS 254 0.900 -14.384 42.685 -7.757 -99.200 -91.000 HIS 260 0.900 -18.229 39.458 14.612 -99.200 -91.000 PHE 262 1.000 -19.662 50.378 17.763 -99.200 -91.000 TYR 263 0.840 -15.572 52.735 17.293 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s9hA1 ALA 223 HA 0.02 0.00 0.20 -0.75 4.34 3.80 1s9hA1 ALA 223 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 1s9hA1 GLY 224 H 0.04 0.20 0.08 -0.55 8.43 8.21 1s9hA1 GLY 224 HA2 0.04 0.04 0.39 -0.51 4.01 3.97 1s9hA1 GLY 224 HA3 0.04 0.03 0.44 -0.51 4.01 4.02 1s9hA1 MET 225 H 0.05 0.28 0.28 -0.55 8.47 8.54 1s9hA1 MET 225 HA 0.06 0.16 0.84 -0.75 4.52 4.83 1s9hA1 MET 225 HB2 0.04 0.02 -0.03 -0.04 2.15 2.13 1s9hA1 MET 225 HB3 0.04 0.06 0.13 -0.04 2.03 2.21 1s9hA1 MET 225 HG2 0.03 0.03 0.14 -0.04 2.63 2.78 1s9hA1 MET 225 HG3 0.04 -0.12 0.18 -0.04 2.56 2.61 1s9hA1 MET 225 HE3 0.04 0.03 0.02 -0.04 2.10 2.15 1s9hA1 GLU 226 H 0.08 0.54 -0.21 -0.55 8.60 8.47 1s9hA1 GLU 226 HA 0.08 0.07 0.51 -0.75 4.29 4.18 1s9hA1 GLU 226 HB2 0.06 0.03 0.18 -0.04 2.09 2.32 1s9hA1 GLU 226 HB3 0.10 0.13 0.08 -0.04 1.99 2.26 1s9hA1 GLU 226 HG2 0.07 0.04 0.02 -0.04 2.34 2.43 1s9hA1 GLU 226 HG3 0.16 -0.04 -0.14 -0.04 2.34 2.28 1s9hA1 LEU 227 H 0.09 0.04 -0.62 -0.55 8.37 7.34 1s9hA1 LEU 227 HA 0.03 0.11 0.41 -0.75 4.35 4.15 1s9hA1 LEU 227 HB2 0.03 0.09 -0.03 -0.04 1.64 1.69 1s9hA1 LEU 227 HB3 -0.00 0.00 -0.03 -0.04 1.64 1.57 1s9hA1 LEU 227 HG -0.33 -0.03 -0.18 -0.04 1.64 1.07 1s9hA1 LEU 227 HD13 -1.29 0.01 -0.03 -0.04 0.93 -0.42 1s9hA1 LEU 227 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 1s9hA1 VAL 228 H 0.04 0.36 -0.27 -0.55 8.24 7.82 1s9hA1 VAL 228 HA -0.01 0.06 0.31 -0.75 4.13 3.74 1s9hA1 VAL 228 HB 0.03 0.13 0.09 -0.04 2.12 2.33 1s9hA1 VAL 228 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 1s9hA1 VAL 228 HG23 0.02 0.01 0.13 -0.04 0.95 1.07 1s9hA1 GLY 229 H 0.08 0.21 -0.44 -0.55 8.43 7.73 1s9hA1 GLY 229 HA2 0.04 0.11 0.51 -0.51 4.01 4.16 1s9hA1 GLY 229 HA3 0.08 0.08 0.26 -0.51 4.01 3.92 1s9hA1 TRP 230 H 0.24 0.19 -0.19 -0.55 7.97 7.67 1s9hA1 TRP 230 HA -0.01 0.09 0.45 -0.75 4.62 4.39 1s9hA1 TRP 230 HB2 0.07 0.04 0.12 -0.04 3.23 3.42 1s9hA1 TRP 230 HB3 -0.22 0.07 0.18 -0.04 3.23 3.21 1s9hA1 TRP 230 HD1 0.11 0.02 0.00 -0.04 7.22 7.31 1s9hA1 TRP 230 HE1 0.13 0.01 -0.02 -0.04 10.20 10.27 1s9hA1 TRP 230 HE3 -0.75 0.02 -0.15 -0.04 7.59 6.67 1s9hA1 TRP 230 HZ2 0.14 0.00 -0.03 -0.04 7.44 7.52 1s9hA1 TRP 230 HZ3 -1.38 -0.04 -0.09 -0.04 7.13 5.58 1s9hA1 TRP 230 HH2 0.12 0.02 -0.05 -0.04 7.19 7.23 1s9hA1 LEU 231 H 0.05 0.70 0.04 -0.55 8.37 8.61 1s9hA1 LEU 231 HA -0.42 -0.02 0.39 -0.75 4.35 3.53 1s9hA1 LEU 231 HB2 -0.10 0.03 0.04 -0.04 1.64 1.57 1s9hA1 LEU 231 HB3 -0.17 0.18 0.00 -0.04 1.64 1.61 1s9hA1 LEU 231 HG -0.19 0.16 -0.06 -0.04 1.64 1.50 1s9hA1 LEU 231 HD13 -0.17 -0.00 -0.26 -0.04 0.93 0.45 1s9hA1 LEU 231 HD23 -0.66 -0.02 -0.08 -0.04 0.89 0.09 1s9hA1 VAL 232 H -0.06 0.32 -0.36 -0.55 8.24 7.60 1s9hA1 VAL 232 HA 0.00 -0.01 0.41 -0.75 4.13 3.78 1s9hA1 VAL 232 HB -0.00 0.13 0.12 -0.04 2.12 2.32 1s9hA1 VAL 232 HG13 0.06 0.00 -0.16 -0.04 0.97 0.83 1s9hA1 VAL 232 HG23 0.01 -0.02 0.08 -0.04 0.95 0.98 1s9hA1 ASP 233 H -0.12 0.33 -0.22 -0.55 8.40 7.84 1s9hA1 ASP 233 HA -0.08 0.07 0.47 -0.75 4.63 4.34 1s9hA1 ASP 233 HB2 -0.07 -0.01 0.15 -0.04 2.71 2.73 1s9hA1 ASP 233 HB3 -0.24 0.04 0.25 -0.04 2.70 2.71 1s9hA1 LYS 234 H -0.49 0.50 -0.09 -0.55 8.42 7.78 1s9hA1 LYS 234 HA -0.24 0.10 0.51 -0.75 4.32 3.94 1s9hA1 LYS 234 HB2 -0.86 -0.06 0.03 -0.04 1.87 0.94 1s9hA1 LYS 234 HB3 -0.50 -0.05 0.02 -0.04 1.79 1.22 1s9hA1 LYS 234 HG2 -1.45 0.10 0.01 -0.04 1.46 0.08 1s9hA1 LYS 234 HG3 -2.28 -0.11 -0.05 -0.04 1.46 -1.02 1s9hA1 LYS 234 HD2 -0.28 -0.03 -0.01 -0.04 1.69 1.33 1s9hA1 LYS 234 HD3 -0.32 0.10 -0.07 -0.04 1.68 1.35 1s9hA1 LYS 234 HE2 -0.25 0.01 -0.04 -0.04 2.99 2.67 1s9hA1 LYS 234 HE3 0.08 -0.07 -0.03 -0.04 2.99 2.93 1s9hA1 GLY 235 H -0.10 0.29 -0.35 -0.55 8.43 7.72 1s9hA1 GLY 235 HA2 -0.26 -0.02 0.26 -0.51 4.01 3.47 1s9hA1 GLY 235 HA3 -0.26 0.12 0.45 -0.51 4.01 3.82 1s9hA1 ILE 236 H -0.25 0.40 0.01 -0.55 8.25 7.86 1s9hA1 ILE 236 HA -0.14 0.13 0.69 -0.75 4.18 4.10 1s9hA1 ILE 236 HB -0.32 -0.04 0.07 -0.04 1.89 1.56 1s9hA1 ILE 236 HG12 -0.07 -0.00 -0.19 -0.04 1.49 1.18 1s9hA1 ILE 236 HG13 -0.26 0.15 -0.36 -0.04 1.21 0.70 1s9hA1 ILE 236 HG23 -0.04 -0.06 -0.18 -0.04 0.93 0.61 1s9hA1 ILE 236 HD13 -0.31 -0.02 -0.09 -0.04 0.88 0.42 1s9hA1 THR 237 H -0.12 0.15 0.14 -0.55 8.28 7.90 1s9hA1 THR 237 HA -0.07 0.31 1.00 -0.75 4.39 4.88 1s9hA1 THR 237 HB -0.16 0.01 0.13 -0.04 4.32 4.25 1s9hA1 THR 237 HG23 -0.43 0.07 -0.20 -0.04 1.22 0.63 1s9hA1 SER 238 H 0.00 0.18 0.04 -0.55 8.46 8.14 1s9hA1 SER 238 HA 0.04 0.23 0.58 -0.75 4.49 4.58 1s9hA1 SER 238 HB2 0.01 -0.03 0.14 -0.04 3.95 4.03 1s9hA1 SER 238 HB3 -0.02 0.25 -0.16 -0.04 3.93 3.95 1s9hA1 GLU 239 H 0.09 0.25 0.11 -0.55 8.60 8.50 1s9hA1 GLU 239 HA 0.35 0.12 0.40 -0.75 4.29 4.40 1s9hA1 GLU 239 HB2 0.14 0.07 0.10 -0.04 2.09 2.36 1s9hA1 GLU 239 HB3 0.03 -0.01 0.10 -0.04 1.99 2.07 1s9hA1 GLU 239 HG2 -0.22 -0.01 -0.11 -0.04 2.34 1.96 1s9hA1 GLU 239 HG3 0.16 0.03 0.01 -0.04 2.34 2.50 1s9hA1 LYS 240 H 0.01 0.12 -0.10 -0.55 8.42 7.90 1s9hA1 LYS 240 HA -0.08 0.08 0.36 -0.75 4.32 3.93 1s9hA1 LYS 240 HB2 -0.03 0.02 0.08 -0.04 1.87 1.91 1s9hA1 LYS 240 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 1s9hA1 LYS 240 HG2 -0.02 0.03 -0.24 -0.04 1.46 1.18 1s9hA1 LYS 240 HG3 -0.04 0.00 0.01 -0.04 1.46 1.39 1s9hA1 LYS 240 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 1s9hA1 LYS 240 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.61 1s9hA1 LYS 240 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.91 1s9hA1 LYS 240 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1s9hA1 GLN 241 H 0.03 0.05 -0.32 -0.55 8.47 7.69 1s9hA1 GLN 241 HA 0.02 0.07 0.36 -0.75 4.36 4.06 1s9hA1 GLN 241 HB2 -0.01 0.03 0.07 -0.04 2.15 2.19 1s9hA1 GLN 241 HB3 0.03 -0.04 0.11 -0.04 2.02 2.08 1s9hA1 GLN 241 HG2 0.03 -0.00 -0.25 -0.04 2.40 2.13 1s9hA1 GLN 241 HG3 -0.01 0.03 0.02 -0.04 2.39 2.39 1s9hA1 GLN 241 HE21 -0.11 0.35 0.05 -0.04 6.97 7.22 1s9hA1 GLN 241 HE22 -0.05 -0.03 -0.04 -0.04 7.69 7.53 1s9hA1 TRP 242 H 0.24 0.42 -0.29 -0.55 7.97 7.79 1s9hA1 TRP 242 HA 0.08 0.05 0.30 -0.75 4.62 4.29 1s9hA1 TRP 242 HB2 0.07 0.03 0.05 -0.04 3.23 3.33 1s9hA1 TRP 242 HB3 -0.03 0.16 0.20 -0.04 3.23 3.51 1s9hA1 TRP 242 HD1 0.29 -0.03 -0.06 -0.04 7.22 7.38 1s9hA1 TRP 242 HE1 0.04 -0.05 -0.20 -0.04 10.20 9.95 1s9hA1 TRP 242 HE3 0.15 -0.04 -0.06 -0.04 7.59 7.59 1s9hA1 TRP 242 HZ2 -0.60 0.04 -0.13 -0.04 7.44 6.71 1s9hA1 TRP 242 HZ3 0.08 -0.03 -0.04 -0.04 7.13 7.09 1s9hA1 TRP 242 HH2 -0.21 0.00 -0.05 -0.04 7.19 6.90 1s9hA1 ILE 243 H -0.08 0.58 -0.09 -0.55 8.25 8.11 1s9hA1 ILE 243 HA -0.23 -0.04 0.28 -0.75 4.18 3.43 1s9hA1 ILE 243 HB -0.19 0.10 0.16 -0.04 1.89 1.93 1s9hA1 ILE 243 HG12 -1.13 -0.04 0.00 -0.04 1.49 0.28 1s9hA1 ILE 243 HG13 -0.88 0.13 0.04 -0.04 1.21 0.46 1s9hA1 ILE 243 HG23 -0.15 -0.01 -0.11 -0.04 0.93 0.62 1s9hA1 ILE 243 HD13 -0.47 -0.02 -0.06 -0.04 0.88 0.29 1s9hA1 GLN 244 H 0.00 0.57 -0.09 -0.55 8.47 8.41 1s9hA1 GLN 244 HA 0.01 -0.02 0.37 -0.75 4.36 3.97 1s9hA1 GLN 244 HB2 0.02 0.08 0.10 -0.04 2.15 2.31 1s9hA1 GLN 244 HB3 0.01 -0.04 0.04 -0.04 2.02 1.99 1s9hA1 GLN 244 HG2 -0.01 -0.07 0.03 -0.04 2.40 2.30 1s9hA1 GLN 244 HG3 -0.02 0.27 0.10 -0.04 2.39 2.70 1s9hA1 GLN 244 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1s9hA1 GLN 244 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 1s9hA1 GLU 245 H 0.12 0.56 -0.18 -0.55 8.60 8.55 1s9hA1 GLU 245 HA 0.08 0.12 0.82 -0.75 4.29 4.55 1s9hA1 GLU 245 HB2 0.13 0.04 0.03 -0.04 2.09 2.25 1s9hA1 GLU 245 HB3 0.08 -0.03 0.07 -0.04 1.99 2.06 1s9hA1 GLU 245 HG2 0.04 -0.06 -0.03 -0.04 2.34 2.25 1s9hA1 GLU 245 HG3 0.05 0.04 0.02 -0.04 2.34 2.41 1s9hA1 ASP 246 H 0.24 0.55 -0.16 -0.55 8.40 8.48 1s9hA1 ASP 246 HA 0.20 0.06 0.56 -0.75 4.63 4.69 1s9hA1 ASP 246 HB2 0.33 0.17 -0.28 -0.04 2.71 2.88 1s9hA1 ASP 246 HB3 0.64 0.00 0.10 -0.04 2.70 3.40 1s9hA1 GLN 247 H 0.10 0.34 0.08 -0.55 8.47 8.45 1s9hA1 GLN 247 HA 0.01 -0.01 0.45 -0.75 4.36 4.06 1s9hA1 GLN 247 HB2 0.01 0.24 0.17 -0.04 2.15 2.53 1s9hA1 GLN 247 HB3 0.05 -0.07 0.13 -0.04 2.02 2.10 1s9hA1 GLN 247 HG2 0.03 -0.02 -0.21 -0.04 2.40 2.16 1s9hA1 GLN 247 HG3 0.01 -0.05 0.02 -0.04 2.39 2.33 1s9hA1 GLN 247 HE21 0.01 0.01 -0.02 -0.04 6.97 6.92 1s9hA1 GLN 247 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.59 1s9hA1 ALA 248 H 0.10 0.15 -0.16 -0.55 8.40 7.94 1s9hA1 ALA 248 HA 0.05 0.05 0.33 -0.75 4.34 4.02 1s9hA1 ALA 248 HB3 0.08 0.02 0.04 -0.04 1.41 1.52 1s9hA1 SER 249 H 0.23 0.26 -0.28 -0.55 8.46 8.13 1s9hA1 SER 249 HA 0.13 0.04 0.45 -0.75 4.49 4.36 1s9hA1 SER 249 HB2 0.16 -0.02 0.03 -0.04 3.95 4.08 1s9hA1 SER 249 HB3 0.27 -0.01 0.07 -0.04 3.93 4.22 1s9hA1 TYR 250 H 0.20 0.46 -0.09 -0.55 8.29 8.31 1s9hA1 TYR 250 HA -0.88 -0.02 0.34 -0.75 4.56 3.24 1s9hA1 TYR 250 HB2 -1.07 0.01 -0.05 -0.04 3.06 1.91 1s9hA1 TYR 250 HB3 -0.37 0.14 0.15 -0.04 2.98 2.87 1s9hA1 TYR 250 HD2 -1.64 0.02 -0.08 -0.04 7.15 5.40 1s9hA1 TYR 250 HE2 -0.33 -0.02 -0.06 -0.04 6.85 6.41 1s9hA1 ILE 251 H 0.02 0.65 -0.16 -0.55 8.25 8.21 1s9hA1 ILE 251 HA -0.22 0.01 0.33 -0.75 4.18 3.55 1s9hA1 ILE 251 HB -0.00 0.11 0.08 -0.04 1.89 2.04 1s9hA1 ILE 251 HG12 -0.01 -0.02 -0.03 -0.04 1.49 1.39 1s9hA1 ILE 251 HG13 0.07 -0.04 -0.04 -0.04 1.21 1.15 1s9hA1 ILE 251 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.67 1s9hA1 ILE 251 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 1s9hA1 SER 252 H 0.01 0.40 -0.20 -0.55 8.46 8.12 1s9hA1 SER 252 HA -0.08 0.01 0.42 -0.75 4.49 4.08 1s9hA1 SER 252 HB2 -0.05 0.02 0.11 -0.04 3.95 4.00 1s9hA1 SER 252 HB3 -0.06 0.02 0.23 -0.04 3.93 4.08 1s9hA1 PHE 253 H 0.26 0.81 0.05 -0.55 8.34 8.90 1s9hA1 PHE 253 HA -0.06 0.03 0.40 -0.75 4.62 4.23 1s9hA1 PHE 253 HB2 0.15 0.07 0.11 -0.04 3.15 3.44 1s9hA1 PHE 253 HB3 0.11 -0.07 -0.01 -0.04 3.06 3.05 1s9hA1 PHE 253 HD2 -0.02 0.21 -0.01 -0.04 7.28 7.41 1s9hA1 PHE 253 HE2 -0.64 -0.03 -0.08 -0.04 7.38 6.59 1s9hA1 PHE 253 HZ -1.02 0.00 -0.03 -0.04 7.32 6.22 1s9hA1 ASN 254 H -0.16 0.48 -0.29 -0.55 8.53 8.01 1s9hA1 ASN 254 HA -0.07 0.18 0.77 -0.75 4.76 4.88 1s9hA1 ASN 254 HB2 -0.48 0.09 0.05 -0.04 2.88 2.51 1s9hA1 ASN 254 HB3 -0.23 -0.11 0.13 -0.04 2.79 2.53 1s9hA1 ASN 254 HD21 -0.68 -0.12 -0.01 -0.04 7.03 6.18 1s9hA1 ASN 254 HD22 -1.16 0.49 0.10 -0.04 7.74 7.13 1s9hA1 ALA 255 H -0.08 0.42 -0.54 -0.55 8.40 7.66 1s9hA1 ALA 255 HA -0.08 0.01 0.39 -0.75 4.34 3.90 1s9hA1 ALA 255 HB3 -0.07 -0.01 0.12 -0.04 1.41 1.42 1s9hA1 ALA 256 H -0.05 0.20 -0.33 -0.55 8.40 7.67 1s9hA1 ALA 256 HA -0.03 0.20 1.00 -0.75 4.34 4.75 1s9hA1 ALA 256 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 1s9hA1 SER 257 H -0.05 0.30 -0.30 -0.55 8.46 7.87 1s9hA1 SER 257 HA -0.03 -0.04 0.31 -0.75 4.49 3.98 1s9hA1 SER 257 HB2 -0.01 -0.11 0.07 -0.04 3.95 3.86 1s9hA1 SER 257 HB3 -0.01 0.12 0.23 -0.04 3.93 4.22 1s9hA1 ASN 258 H -0.03 0.17 0.06 -0.55 8.53 8.18 1s9hA1 ASN 258 HA -0.08 0.21 0.85 -0.75 4.76 4.99 1s9hA1 ASN 258 HB2 -0.09 0.11 0.04 -0.04 2.88 2.90 1s9hA1 ASN 258 HB3 -0.03 -0.04 0.21 -0.04 2.79 2.89 1s9hA1 ASN 258 HD21 0.03 -0.03 -0.05 -0.04 7.03 6.94 1s9hA1 ASN 258 HD22 -0.16 0.07 -0.02 -0.04 7.74 7.59 1s9hA1 SER 259 H -0.00 0.30 -0.06 -0.55 8.46 8.15 1s9hA1 SER 259 HA 0.01 0.11 0.67 -0.75 4.49 4.53 1s9hA1 SER 259 HB2 0.02 0.14 0.04 -0.04 3.95 4.11 1s9hA1 SER 259 HB3 0.03 0.05 0.17 -0.04 3.93 4.14 1s9hA1 ARG 260 H 0.02 0.29 0.23 -0.55 8.46 8.45 1s9hA1 ARG 260 HA 0.04 0.08 0.35 -0.75 4.34 4.07 1s9hA1 ARG 260 HB2 0.02 -0.00 0.23 -0.04 1.90 2.10 1s9hA1 ARG 260 HB3 0.03 0.04 0.02 -0.04 1.80 1.85 1s9hA1 ARG 260 HG2 0.02 0.04 0.07 -0.04 1.67 1.76 1s9hA1 ARG 260 HG3 0.03 0.02 0.04 -0.04 1.67 1.71 1s9hA1 ARG 260 HD2 0.03 -0.03 0.00 -0.04 3.22 3.18 1s9hA1 ARG 260 HD3 0.02 0.05 0.03 -0.04 3.22 3.28 1s9hA1 SER 261 H 0.03 0.11 -0.06 -0.55 8.46 7.99 1s9hA1 SER 261 HA 0.03 0.09 0.36 -0.75 4.49 4.23 1s9hA1 SER 261 HB2 0.02 0.07 0.04 -0.04 3.95 4.04 1s9hA1 SER 261 HB3 0.02 0.01 0.10 -0.04 3.93 4.02 1s9hA1 GLN 262 H 0.04 0.04 -0.28 -0.55 8.47 7.73 1s9hA1 GLN 262 HA 0.05 0.08 0.44 -0.75 4.36 4.18 1s9hA1 GLN 262 HB2 0.04 -0.02 0.08 -0.04 2.15 2.21 1s9hA1 GLN 262 HB3 0.05 0.01 0.13 -0.04 2.02 2.18 1s9hA1 GLN 262 HG2 0.08 -0.02 -0.26 -0.04 2.40 2.15 1s9hA1 GLN 262 HG3 0.05 -0.03 0.01 -0.04 2.39 2.38 1s9hA1 GLN 262 HE21 0.09 0.04 0.03 -0.04 6.97 7.09 1s9hA1 GLN 262 HE22 0.11 -0.09 -0.04 -0.04 7.69 7.63 1s9hA1 ILE 263 H 0.08 0.60 -0.03 -0.55 8.25 8.35 1s9hA1 ILE 263 HA 0.18 0.01 0.37 -0.75 4.18 3.99 1s9hA1 ILE 263 HB 0.12 0.12 0.14 -0.04 1.89 2.23 1s9hA1 ILE 263 HG12 0.27 -0.01 0.01 -0.04 1.49 1.73 1s9hA1 ILE 263 HG13 0.10 0.03 0.05 -0.04 1.21 1.35 1s9hA1 ILE 263 HG23 0.29 -0.02 -0.13 -0.04 0.93 1.03 1s9hA1 ILE 263 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.81 1s9hA1 LYS 264 H 0.08 0.54 -0.14 -0.55 8.42 8.34 1s9hA1 LYS 264 HA 0.08 -0.01 0.34 -0.75 4.32 3.97 1s9hA1 LYS 264 HB2 0.05 0.01 0.10 -0.04 1.87 1.99 1s9hA1 LYS 264 HB3 0.04 0.07 0.12 -0.04 1.79 1.98 1s9hA1 LYS 264 HG2 0.04 0.02 -0.17 -0.04 1.46 1.31 1s9hA1 LYS 264 HG3 0.04 -0.03 0.06 -0.04 1.46 1.49 1s9hA1 LYS 264 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 1s9hA1 LYS 264 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.63 1s9hA1 LYS 264 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1s9hA1 LYS 264 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 1s9hA1 ALA 265 H 0.05 0.48 -0.12 -0.55 8.40 8.27 1s9hA1 ALA 265 HA 0.03 0.05 0.50 -0.75 4.34 4.17 1s9hA1 ALA 265 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1s9hA1 ALA 266 H 0.06 0.50 -0.21 -0.55 8.40 8.20 1s9hA1 ALA 266 HA 0.02 0.02 0.56 -0.75 4.34 4.19 1s9hA1 ALA 266 HB3 0.03 -0.00 0.07 -0.04 1.41 1.47 1s9hA1 LEU 267 H 0.06 0.52 0.00 -0.55 8.37 8.41 1s9hA1 LEU 267 HA 0.00 0.01 0.26 -0.75 4.35 3.87 1s9hA1 LEU 267 HB2 0.07 0.09 0.11 -0.04 1.64 1.86 1s9hA1 LEU 267 HB3 0.05 0.05 -0.13 -0.04 1.64 1.57 1s9hA1 LEU 267 HG 0.15 0.08 -0.01 -0.04 1.64 1.82 1s9hA1 LEU 267 HD13 0.18 -0.05 -0.12 -0.04 0.93 0.89 1s9hA1 LEU 267 HD23 0.06 -0.01 -0.31 -0.04 0.89 0.59 1s9hA1 ASP 268 H 0.04 0.39 -0.22 -0.55 8.40 8.06 1s9hA1 ASP 268 HA 0.04 0.06 0.47 -0.75 4.63 4.44 1s9hA1 ASP 268 HB2 0.03 0.00 0.18 -0.04 2.71 2.88 1s9hA1 ASP 268 HB3 0.02 -0.04 -0.02 -0.04 2.70 2.62 1s9hA1 ASN 269 H 0.02 0.50 -0.07 -0.55 8.53 8.43 1s9hA1 ASN 269 HA 0.01 -0.06 0.45 -0.75 4.76 4.41 1s9hA1 ASN 269 HB2 0.02 0.09 0.31 -0.04 2.88 3.25 1s9hA1 ASN 269 HB3 0.01 -0.10 0.04 -0.04 2.79 2.70 1s9hA1 ASN 269 HD21 0.02 -0.08 0.03 -0.04 7.03 6.96 1s9hA1 ASN 269 HD22 0.02 -0.07 0.04 -0.04 7.74 7.70 1s9hA1 ALA 270 H 0.01 0.70 -0.05 -0.55 8.40 8.51 1s9hA1 ALA 270 HA 0.01 -0.05 0.52 -0.75 4.34 4.07 1s9hA1 ALA 270 HB3 -0.02 0.00 0.05 -0.04 1.41 1.41 1s9hA1 GLY 271 H 0.07 -0.01 0.08 -0.55 8.43 8.02 1s9hA1 GLY 271 HA2 0.39 -0.01 0.38 -0.51 4.01 4.27 1s9hA1 GLY 271 HA3 0.20 0.37 0.72 -0.51 4.01 4.78 1s9hA1 LYS 272 H 0.02 0.74 -0.72 -0.55 8.42 7.91 1s9hA1 LYS 272 HA -0.09 0.06 0.57 -0.75 4.32 4.10 1s9hA1 LYS 272 HB2 -0.01 0.25 0.24 -0.04 1.87 2.30 1s9hA1 LYS 272 HB3 -0.03 -0.09 -0.01 -0.04 1.79 1.63 1s9hA1 LYS 272 HG2 -0.01 0.08 0.04 -0.04 1.46 1.52 1s9hA1 LYS 272 HG3 -0.01 -0.09 0.00 -0.04 1.46 1.32 1s9hA1 LYS 272 HD2 -0.04 -0.04 0.01 -0.04 1.69 1.58 1s9hA1 LYS 272 HD3 -0.07 0.02 0.08 -0.04 1.68 1.66 1s9hA1 LYS 272 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 1s9hA1 LYS 272 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.93 1s9hA1 ILE 273 H -0.00 0.59 0.07 -0.55 8.25 8.36 1s9hA1 ILE 273 HA -0.02 0.08 0.37 -0.75 4.18 3.86 1s9hA1 ILE 273 HB 0.02 -0.11 0.14 -0.04 1.89 1.90 1s9hA1 ILE 273 HG12 -0.00 -0.03 0.01 -0.04 1.49 1.43 1s9hA1 ILE 273 HG13 0.00 0.30 0.11 -0.04 1.21 1.58 1s9hA1 ILE 273 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 1s9hA1 ILE 273 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 1s9hA1 MET 274 H 0.03 -0.15 -0.30 -0.55 8.47 7.51 1s9hA1 MET 274 HA 0.08 0.11 0.45 -0.75 4.52 4.41 1s9hA1 MET 274 HB2 0.23 -0.10 0.13 -0.04 2.15 2.37 1s9hA1 MET 274 HB3 0.18 0.11 -0.07 -0.04 2.03 2.21 1s9hA1 MET 274 HG2 0.19 0.12 0.03 -0.04 2.63 2.93 1s9hA1 MET 274 HG3 0.08 -0.17 0.04 -0.04 2.56 2.46 1s9hA1 MET 274 HE3 0.00 -0.01 -0.20 -0.04 2.10 1.85 1s9hA1 SER 275 H -0.27 0.53 -0.07 -0.55 8.46 8.10 1s9hA1 SER 275 HA -0.33 0.07 0.35 -0.75 4.49 3.83 1s9hA1 SER 275 HB2 -0.67 0.11 0.13 -0.04 3.95 3.48 1s9hA1 SER 275 HB3 -2.01 -0.07 0.15 -0.04 3.93 1.97 1s9hA1 LEU 276 H -0.12 0.34 -0.39 -0.55 8.37 7.65 1s9hA1 LEU 276 HA -0.09 0.16 0.84 -0.75 4.35 4.50 1s9hA1 LEU 276 HB2 -0.06 0.10 0.05 -0.04 1.64 1.69 1s9hA1 LEU 276 HB3 -0.05 -0.09 0.06 -0.04 1.64 1.51 1s9hA1 LEU 276 HG -0.12 0.05 0.04 -0.04 1.64 1.58 1s9hA1 LEU 276 HD13 -0.05 -0.04 -0.02 -0.04 0.93 0.78 1s9hA1 LEU 276 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 1s9hA1 THR 277 H -0.03 0.28 -0.11 -0.55 8.28 7.87 1s9hA1 THR 277 HA -0.02 0.21 0.89 -0.75 4.39 4.71 1s9hA1 THR 277 HB -0.01 -0.07 0.18 -0.04 4.32 4.37 1s9hA1 THR 277 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.91 1s9hA1 LYS 278 H 0.01 0.45 0.13 -0.55 8.42 8.46 1s9hA1 LYS 278 HA 0.02 0.13 0.98 -0.75 4.32 4.70 1s9hA1 LYS 278 HB2 0.15 0.14 0.18 -0.04 1.87 2.30 1s9hA1 LYS 278 HB3 0.23 -0.03 0.12 -0.04 1.79 2.07 1s9hA1 LYS 278 HG2 0.06 0.06 -0.14 -0.04 1.46 1.40 1s9hA1 LYS 278 HG3 0.16 -0.05 -0.03 -0.04 1.46 1.50 1s9hA1 LYS 278 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 1s9hA1 LYS 278 HD3 0.01 0.20 -0.01 -0.04 1.68 1.84 1s9hA1 LYS 278 HE2 0.02 -0.03 -0.11 -0.04 2.99 2.82 1s9hA1 LYS 278 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 1s9hA1 THR 279 H 0.03 0.09 0.19 -0.55 8.28 8.05 1s9hA1 THR 279 HA 0.03 0.33 1.02 -0.75 4.39 5.02 1s9hA1 THR 279 HB -0.04 -0.10 0.04 -0.04 4.32 4.19 1s9hA1 THR 279 HG23 -0.06 0.05 0.17 -0.04 1.22 1.33 1s9hA1 ALA 280 H -0.04 0.30 0.24 -0.55 8.40 8.36 1s9hA1 ALA 280 HA 0.04 -0.00 0.40 -0.75 4.34 4.03 1s9hA1 ALA 280 HB3 -0.16 0.13 0.20 -0.04 1.41 1.54 1s9hA1 PRO 281 HA -0.13 -0.03 0.43 -0.51 4.44 4.20 1s9hA1 PRO 281 HB2 -0.08 0.02 -0.03 -0.04 2.28 2.15 1s9hA1 PRO 281 HB3 -0.06 0.02 0.02 -0.04 2.02 1.96 1s9hA1 PRO 281 HG2 -0.08 0.07 0.01 -0.04 2.03 1.99 1s9hA1 PRO 281 HG3 -0.10 0.05 -0.16 -0.04 2.03 1.79 1s9hA1 PRO 281 HD2 -0.07 -0.00 -0.06 -0.04 3.68 3.50 1s9hA1 PRO 281 HD3 -0.12 0.30 0.22 -0.04 3.65 4.01 1s9hA1 ASP 282 H -0.12 0.27 -0.27 -0.55 8.40 7.74 1s9hA1 ASP 282 HA -0.26 0.02 0.37 -0.75 4.63 4.00 1s9hA1 ASP 282 HB2 -0.62 0.11 0.05 -0.04 2.71 2.21 1s9hA1 ASP 282 HB3 -0.55 -0.00 0.13 -0.04 2.70 2.23 1s9hA1 TYR 283 H -0.06 0.33 -0.41 -0.55 8.29 7.59 1s9hA1 TYR 283 HA -0.04 0.25 0.97 -0.75 4.56 4.98 1s9hA1 TYR 283 HB2 -0.03 -0.03 0.01 -0.04 3.06 2.97 1s9hA1 TYR 283 HB3 -0.03 0.09 0.04 -0.04 2.98 3.04 1s9hA1 TYR 283 HD2 -0.04 0.06 -0.09 -0.04 7.15 7.05 1s9hA1 TYR 283 HE2 -0.05 0.02 -0.11 -0.04 6.85 6.67 1s9hA1 LEU 284 H -0.06 0.52 0.17 -0.55 8.37 8.46 1s9hA1 LEU 284 HA -0.04 0.05 0.44 -0.75 4.35 4.05 1s9hA1 LEU 284 HB2 -0.44 0.01 -0.03 -0.04 1.64 1.13 1s9hA1 LEU 284 HB3 -0.98 -0.09 -0.04 -0.04 1.64 0.48 1s9hA1 LEU 284 HG -0.11 0.11 -0.02 -0.04 1.64 1.59 1s9hA1 LEU 284 HD13 -0.32 -0.02 -0.08 -0.04 0.93 0.47 1s9hA1 LEU 284 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 1s9hA1 VAL 285 H -0.07 0.37 -0.14 -0.55 8.24 7.85 1s9hA1 VAL 285 HA 0.14 -0.03 0.46 -0.75 4.13 3.94 1s9hA1 VAL 285 HB -0.03 0.19 0.12 -0.04 2.12 2.36 1s9hA1 VAL 285 HG13 0.03 -0.00 -0.20 -0.04 0.97 0.76 1s9hA1 VAL 285 HG23 0.03 -0.04 -0.04 -0.04 0.95 0.86 1s9hA1 GLY 286 H 0.13 0.41 0.29 -0.55 8.43 8.71 1s9hA1 GLY 286 HA2 0.04 0.03 0.30 -0.51 4.01 3.88 1s9hA1 GLY 286 HA3 0.07 -0.06 0.25 -0.51 4.01 3.76 1s9hA1 GLN 287 H 0.01 0.11 0.15 -0.55 8.47 8.19 1s9hA1 GLN 287 HA 0.00 0.20 0.59 -0.75 4.36 4.40 1s9hA1 GLN 287 HB2 -0.00 -0.05 0.10 -0.04 2.15 2.16 1s9hA1 GLN 287 HB3 -0.00 -0.06 0.15 -0.04 2.02 2.07 1s9hA1 GLN 287 HG2 -0.03 -0.03 0.04 -0.04 2.40 2.33 1s9hA1 GLN 287 HG3 -0.04 0.18 -0.01 -0.04 2.39 2.48 1s9hA1 GLN 287 HE21 -0.09 0.00 0.05 -0.04 6.97 6.90 1s9hA1 GLN 287 HE22 -0.09 0.04 0.04 -0.04 7.69 7.64 1s9hA1 GLN 288 H 0.04 0.04 -0.36 -0.55 8.47 7.64 1s9hA1 GLN 288 HA 0.03 0.23 0.91 -0.75 4.36 4.77 1s9hA1 GLN 288 HB2 0.04 -0.06 -0.01 -0.04 2.15 2.07 1s9hA1 GLN 288 HB3 0.03 0.06 0.01 -0.04 2.02 2.08 1s9hA1 GLN 288 HG2 0.03 0.06 -0.09 -0.04 2.40 2.36 1s9hA1 GLN 288 HG3 0.03 -0.08 -0.14 -0.04 2.39 2.16 1s9hA1 GLN 288 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.92 1s9hA1 GLN 288 HE22 0.04 0.03 -0.02 -0.04 7.69 7.68 1s9hA1 PRO 289 HA 0.05 0.08 0.37 -0.51 4.44 4.44 1s9hA1 PRO 289 HB2 0.04 -0.05 -0.04 -0.04 2.28 2.19 1s9hA1 PRO 289 HB3 0.04 0.05 0.02 -0.04 2.02 2.08 1s9hA1 PRO 289 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 1s9hA1 PRO 289 HG3 0.02 0.10 0.03 -0.04 2.03 2.14 1s9hA1 PRO 289 HD2 0.03 0.04 0.18 -0.04 3.68 3.89 1s9hA1 PRO 289 HD3 0.02 0.25 0.24 -0.04 3.65 4.12 1s9hA1 VAL 290 H 0.11 0.20 0.08 -0.55 8.24 8.08 1s9hA1 VAL 290 HA 0.06 0.10 0.77 -0.75 4.13 4.32 1s9hA1 VAL 290 HB 0.27 0.02 0.09 -0.04 2.12 2.46 1s9hA1 VAL 290 HG13 0.03 -0.04 -0.25 -0.04 0.97 0.66 1s9hA1 VAL 290 HG23 0.15 0.07 -0.02 -0.04 0.95 1.11 1s9hA1 GLU 291 H 0.03 0.17 0.04 -0.55 8.60 8.28 1s9hA1 GLU 291 HA 0.04 0.12 0.40 -0.75 4.29 4.10 1s9hA1 GLU 291 HB2 0.01 0.06 0.09 -0.04 2.09 2.21 1s9hA1 GLU 291 HB3 -0.01 -0.14 0.18 -0.04 1.99 1.98 1s9hA1 GLU 291 HG2 -0.00 -0.03 -0.09 -0.04 2.34 2.18 1s9hA1 GLU 291 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 1s9hA1 ASP 292 H -0.04 0.14 0.03 -0.55 8.40 7.98 1s9hA1 ASP 292 HA -0.10 0.24 0.99 -0.75 4.63 5.02 1s9hA1 ASP 292 HB2 -0.06 0.07 -0.02 -0.04 2.71 2.67 1s9hA1 ASP 292 HB3 -0.08 0.00 0.16 -0.04 2.70 2.73 1s9hA1 ILE 293 H -0.32 0.31 0.05 -0.55 8.25 7.74 1s9hA1 ILE 293 HA -0.37 0.11 0.50 -0.75 4.18 3.67 1s9hA1 ILE 293 HB -0.85 0.10 -0.01 -0.04 1.89 1.09 1s9hA1 ILE 293 HG12 -1.75 0.09 -0.04 -0.04 1.49 -0.25 1s9hA1 ILE 293 HG13 -0.94 -0.07 0.02 -0.04 1.21 0.18 1s9hA1 ILE 293 HG23 -1.36 0.03 -0.08 -0.04 0.93 -0.53 1s9hA1 ILE 293 HD13 -0.18 0.00 -0.02 -0.04 0.88 0.64 1s9hA1 SER 294 H -0.46 0.09 -0.16 -0.55 8.46 7.39 1s9hA1 SER 294 HA -0.96 0.10 0.27 -0.75 4.49 3.14 1s9hA1 SER 294 HB2 -0.14 0.06 0.05 -0.04 3.95 3.89 1s9hA1 SER 294 HB3 -0.27 0.00 0.08 -0.04 3.93 3.70 1s9hA1 SER 295 H -0.24 0.13 -0.54 -0.55 8.46 7.27 1s9hA1 SER 295 HA -0.10 0.23 0.77 -0.75 4.49 4.63 1s9hA1 SER 295 HB2 -0.10 0.01 0.10 -0.04 3.95 3.92 1s9hA1 SER 295 HB3 -0.10 -0.01 -0.03 -0.04 3.93 3.75 1s9hA1 ASN 296 H -0.24 0.55 -0.16 -0.55 8.53 8.14 1s9hA1 ASN 296 HA -0.11 0.02 0.53 -0.75 4.76 4.45 1s9hA1 ASN 296 HB2 -0.15 0.04 0.19 -0.04 2.88 2.92 1s9hA1 ASN 296 HB3 -0.12 0.09 0.26 -0.04 2.79 2.98 1s9hA1 ASN 296 HD21 0.03 0.49 0.22 -0.04 7.03 7.74 1s9hA1 ASN 296 HD22 -0.02 0.01 0.09 -0.04 7.74 7.78 1s9hA1 ARG 297 H -0.12 0.18 0.23 -0.55 8.46 8.20 1s9hA1 ARG 297 HA -0.04 0.12 0.30 -0.75 4.34 3.97 1s9hA1 ARG 297 HB2 -0.07 -0.10 0.03 -0.04 1.90 1.71 1s9hA1 ARG 297 HB3 0.06 0.05 0.00 -0.04 1.80 1.88 1s9hA1 ARG 297 HG2 -0.34 0.11 0.10 -0.04 1.67 1.50 1s9hA1 ARG 297 HG3 -0.17 -0.09 0.06 -0.04 1.67 1.43 1s9hA1 ARG 297 HD2 -0.15 -0.08 -0.35 -0.04 3.22 2.59 1s9hA1 ARG 297 HD3 -0.99 0.16 -0.07 -0.04 3.22 2.28 1s9hA1 ILE 298 H -0.16 0.05 -0.35 -0.55 8.25 7.23 1s9hA1 ILE 298 HA -0.29 0.14 0.56 -0.75 4.18 3.84 1s9hA1 ILE 298 HB -0.78 0.00 -0.01 -0.04 1.89 1.07 1s9hA1 ILE 298 HG12 -0.36 0.03 -0.08 -0.04 1.49 1.04 1s9hA1 ILE 298 HG13 -0.24 -0.16 -0.10 -0.04 1.21 0.66 1s9hA1 ILE 298 HG23 -1.34 0.02 -0.11 -0.04 0.93 -0.53 1s9hA1 ILE 298 HD13 -0.33 0.05 -0.11 -0.04 0.88 0.45 1s9hA1 TYR 299 H -0.05 0.10 -0.12 -0.55 8.29 7.66 1s9hA1 TYR 299 HA -0.08 0.04 0.40 -0.75 4.56 4.17 1s9hA1 TYR 299 HB2 -0.21 -0.08 0.11 -0.04 3.06 2.84 1s9hA1 TYR 299 HB3 -0.18 0.25 0.17 -0.04 2.98 3.18 1s9hA1 TYR 299 HD2 -0.47 0.06 -0.18 -0.04 7.15 6.53 1s9hA1 TYR 299 HE2 -0.34 0.02 -0.05 -0.04 6.85 6.44 1s9hA1 LYS 300 H 0.10 0.49 -0.18 -0.55 8.42 8.27 1s9hA1 LYS 300 HA 0.10 0.05 0.32 -0.75 4.32 4.03 1s9hA1 LYS 300 HB2 0.28 -0.01 0.08 -0.04 1.87 2.18 1s9hA1 LYS 300 HB3 0.22 0.00 -0.06 -0.04 1.79 1.91 1s9hA1 LYS 300 HG2 0.10 0.05 -0.03 -0.04 1.46 1.54 1s9hA1 LYS 300 HG3 0.05 0.08 -0.35 -0.04 1.46 1.21 1s9hA1 LYS 300 HD2 -0.06 -0.02 -0.06 -0.04 1.69 1.50 1s9hA1 LYS 300 HD3 0.13 -0.02 -0.03 -0.04 1.68 1.72 1s9hA1 LYS 300 HE2 -0.14 0.20 -0.11 -0.04 2.99 2.90 1s9hA1 LYS 300 HE3 -0.13 -0.02 -0.00 -0.04 2.99 2.80 1s9hA1 ILE 301 H 0.08 0.41 -0.09 -0.55 8.25 8.10 1s9hA1 ILE 301 HA -0.10 0.00 0.32 -0.75 4.18 3.64 1s9hA1 ILE 301 HB -0.16 -0.00 0.12 -0.04 1.89 1.81 1s9hA1 ILE 301 HG12 -0.13 -0.00 -0.25 -0.04 1.49 1.07 1s9hA1 ILE 301 HG13 -0.16 -0.02 0.08 -0.04 1.21 1.07 1s9hA1 ILE 301 HG23 -0.15 0.05 0.07 -0.04 0.93 0.86 1s9hA1 ILE 301 HD13 -0.17 -0.00 -0.01 -0.04 0.88 0.66 1s9hA1 LEU 302 H -0.13 0.34 -0.60 -0.55 8.37 7.44 1s9hA1 LEU 302 HA 0.01 0.04 0.50 -0.75 4.35 4.15 1s9hA1 LEU 302 HB2 -0.14 0.13 0.15 -0.04 1.64 1.73 1s9hA1 LEU 302 HB3 0.02 -0.05 -0.10 -0.04 1.64 1.47 1s9hA1 LEU 302 HG -0.32 0.03 -0.03 -0.04 1.64 1.28 1s9hA1 LEU 302 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.60 1s9hA1 LEU 302 HD23 -0.29 -0.01 -0.06 -0.04 0.89 0.49 1s9hA1 GLU 303 H -0.14 0.48 0.10 -0.55 8.60 8.50 1s9hA1 GLU 303 HA -0.04 0.23 0.52 -0.75 4.29 4.25 1s9hA1 GLU 303 HB2 -0.25 -0.05 0.21 -0.04 2.09 1.96 1s9hA1 GLU 303 HB3 -0.10 0.13 0.29 -0.04 1.99 2.26 1s9hA1 GLU 303 HG2 -0.03 0.01 -0.34 -0.04 2.34 1.94 1s9hA1 GLU 303 HG3 -0.04 -0.02 0.04 -0.04 2.34 2.28 1s9hA1 LEU 304 H -0.03 0.75 -0.02 -0.55 8.37 8.52 1s9hA1 LEU 304 HA -0.03 -0.02 0.36 -0.75 4.35 3.92 1s9hA1 LEU 304 HB2 -0.05 0.06 0.03 -0.04 1.64 1.64 1s9hA1 LEU 304 HB3 -0.06 -0.02 -0.08 -0.04 1.64 1.44 1s9hA1 LEU 304 HG -0.03 -0.03 0.01 -0.04 1.64 1.55 1s9hA1 LEU 304 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.80 1s9hA1 LEU 304 HD23 -0.11 -0.01 -0.09 -0.04 0.89 0.64 1s9hA1 ASN 305 H 0.01 0.41 -0.34 -0.55 8.53 8.06 1s9hA1 ASN 305 HA -0.03 -0.00 0.72 -0.75 4.76 4.69 1s9hA1 ASN 305 HB2 0.18 0.16 0.23 -0.04 2.88 3.40 1s9hA1 ASN 305 HB3 0.09 0.06 0.37 -0.04 2.79 3.27 1s9hA1 ASN 305 HD21 -0.08 -0.05 0.10 -0.04 7.03 6.96 1s9hA1 ASN 305 HD22 -0.02 0.90 0.28 -0.04 7.74 8.86 1s9hA1 GLY 306 H -0.04 0.64 -0.43 -0.55 8.43 8.06 1s9hA1 GLY 306 HA2 -0.10 0.00 0.33 -0.51 4.01 3.74 1s9hA1 GLY 306 HA3 -0.20 0.01 0.60 -0.51 4.01 3.91 1s9hA1 TYR 307 H 0.10 0.51 0.05 -0.55 8.29 8.40 1s9hA1 TYR 307 HA 0.05 0.23 0.99 -0.75 4.56 5.07 1s9hA1 TYR 307 HB2 0.09 -0.03 -0.06 -0.04 3.06 3.02 1s9hA1 TYR 307 HB3 0.20 -0.07 -0.08 -0.04 2.98 3.00 1s9hA1 TYR 307 HD2 0.12 0.13 0.01 -0.04 7.15 7.36 1s9hA1 TYR 307 HE2 0.03 0.19 0.01 -0.04 6.85 7.05 1s9hA1 ASP 308 H 0.19 0.24 0.12 -0.55 8.40 8.40 1s9hA1 ASP 308 HA 0.07 0.15 0.63 -0.75 4.63 4.74 1s9hA1 ASP 308 HB2 0.05 0.35 0.24 -0.04 2.71 3.30 1s9hA1 ASP 308 HB3 0.16 -0.06 0.20 -0.04 2.70 2.95 1s9hA1 PRO 309 HA 0.08 0.06 0.34 -0.51 4.44 4.41 1s9hA1 PRO 309 HB2 -0.03 -0.05 0.11 -0.04 2.28 2.27 1s9hA1 PRO 309 HB3 -0.72 0.02 0.09 -0.04 2.02 1.37 1s9hA1 PRO 309 HG2 -0.60 0.02 0.13 -0.04 2.03 1.53 1s9hA1 PRO 309 HG3 -0.39 0.10 0.16 -0.04 2.03 1.85 1s9hA1 PRO 309 HD2 0.01 0.00 0.26 -0.04 3.68 3.91 1s9hA1 PRO 309 HD3 -0.02 0.64 0.50 -0.04 3.65 4.72 1s9hA1 GLN 310 H 0.33 0.14 -0.12 -0.55 8.47 8.27 1s9hA1 GLN 310 HA 0.20 0.10 0.40 -0.75 4.36 4.31 1s9hA1 GLN 310 HB2 0.27 -0.04 0.08 -0.04 2.15 2.42 1s9hA1 GLN 310 HB3 0.14 -0.03 -0.01 -0.04 2.02 2.08 1s9hA1 GLN 310 HG2 -0.09 0.03 0.02 -0.04 2.40 2.31 1s9hA1 GLN 310 HG3 -0.51 0.05 0.11 -0.04 2.39 2.00 1s9hA1 GLN 310 HE21 -0.02 -0.08 -0.04 -0.04 6.97 6.79 1s9hA1 GLN 310 HE22 -0.09 0.31 -0.03 -0.04 7.69 7.85 1s9hA1 TYR 311 H 0.29 0.21 -0.38 -0.55 8.29 7.86 1s9hA1 TYR 311 HA 0.06 0.12 0.54 -0.75 4.56 4.53 1s9hA1 TYR 311 HB2 0.08 -0.06 0.05 -0.04 3.06 3.08 1s9hA1 TYR 311 HB3 0.12 0.14 0.16 -0.04 2.98 3.36 1s9hA1 TYR 311 HD2 0.09 0.04 -0.08 -0.04 7.15 7.17 1s9hA1 TYR 311 HE2 0.03 0.05 0.09 -0.04 6.85 6.98 1s9hA1 ALA 312 H 0.32 0.66 0.04 -0.55 8.40 8.88 1s9hA1 ALA 312 HA 0.29 0.04 0.40 -0.75 4.34 4.31 1s9hA1 ALA 312 HB3 0.27 0.02 -0.01 -0.04 1.41 1.64 1s9hA1 ALA 313 H 0.21 0.66 -0.18 -0.55 8.40 8.53 1s9hA1 ALA 313 HA -0.08 -0.04 0.29 -0.75 4.34 3.77 1s9hA1 ALA 313 HB3 -0.13 0.03 0.04 -0.04 1.41 1.31 1s9hA1 SER 314 H -0.04 0.34 -0.39 -0.55 8.46 7.83 1s9hA1 SER 314 HA -0.02 0.03 0.40 -0.75 4.49 4.15 1s9hA1 SER 314 HB2 -0.16 0.14 0.16 -0.04 3.95 4.05 1s9hA1 SER 314 HB3 -0.02 0.02 0.03 -0.04 3.93 3.92 1s9hA1 VAL 315 H -0.12 0.41 -0.16 -0.55 8.24 7.82 1s9hA1 VAL 315 HA -0.12 0.03 0.45 -0.75 4.13 3.73 1s9hA1 VAL 315 HB -0.88 -0.01 0.07 -0.04 2.12 1.26 1s9hA1 VAL 315 HG13 -0.15 0.15 0.17 -0.04 0.97 1.10 1s9hA1 VAL 315 HG23 -0.81 -0.00 -0.16 -0.04 0.95 -0.07 1s9hA1 PHE 316 H 0.29 0.49 -0.17 -0.55 8.34 8.40 1s9hA1 PHE 316 HA 0.23 0.01 0.34 -0.75 4.62 4.45 1s9hA1 PHE 316 HB2 -0.01 0.13 0.12 -0.04 3.15 3.35 1s9hA1 PHE 316 HB3 0.00 -0.03 -0.09 -0.04 3.06 2.89 1s9hA1 PHE 316 HD2 0.05 0.15 -0.08 -0.04 7.28 7.36 1s9hA1 PHE 316 HE2 -0.68 -0.02 -0.10 -0.04 7.38 6.53 1s9hA1 PHE 316 HZ -0.59 -0.04 -0.10 -0.04 7.32 6.54 1s9hA1 LEU 317 H 0.21 0.64 -0.11 -0.55 8.37 8.56 1s9hA1 LEU 317 HA 0.55 -0.00 0.36 -0.75 4.35 4.50 1s9hA1 LEU 317 HB2 0.11 -0.03 -0.00 -0.04 1.64 1.68 1s9hA1 LEU 317 HB3 0.09 0.09 0.07 -0.04 1.64 1.84 1s9hA1 LEU 317 HG 0.08 -0.02 -0.29 -0.04 1.64 1.37 1s9hA1 LEU 317 HD13 0.20 0.01 -0.02 -0.04 0.93 1.08 1s9hA1 LEU 317 HD23 0.00 -0.01 -0.19 -0.04 0.89 0.65 1s9hA1 GLY 318 H 0.21 0.66 -0.13 -0.55 8.43 8.63 1s9hA1 GLY 318 HA2 -0.16 0.01 0.43 -0.51 4.01 3.79 1s9hA1 GLY 318 HA3 -0.23 0.06 0.28 -0.51 4.01 3.61 1s9hA1 TRP 319 H 0.49 0.66 -0.23 -0.55 7.97 8.34 1s9hA1 TRP 319 HA 0.25 0.02 0.43 -0.75 4.62 4.57 1s9hA1 TRP 319 HB2 0.08 -0.01 -0.01 -0.04 3.23 3.25 1s9hA1 TRP 319 HB3 0.09 0.10 0.20 -0.04 3.23 3.58 1s9hA1 TRP 319 HD1 0.20 0.00 -0.42 -0.04 7.22 6.96 1s9hA1 TRP 319 HE1 0.14 0.21 0.02 -0.04 10.20 10.53 1s9hA1 TRP 319 HE3 0.36 0.19 0.04 -0.04 7.59 8.14 1s9hA1 TRP 319 HZ2 0.14 -0.04 -0.50 -0.04 7.44 6.99 1s9hA1 TRP 319 HZ3 0.35 -0.05 -0.08 -0.04 7.13 7.31 1s9hA1 TRP 319 HH2 0.13 -0.05 -0.13 -0.04 7.19 7.09 1s9hA1 ALA 320 H 0.47 0.66 -0.04 -0.55 8.40 8.94 1s9hA1 ALA 320 HA -0.81 0.03 0.38 -0.75 4.34 3.18 1s9hA1 ALA 320 HB3 0.07 -0.01 0.06 -0.04 1.41 1.49 1s9hA1 THR 321 H -0.03 0.18 -0.76 -0.55 8.28 7.13 1s9hA1 THR 321 HA -0.10 0.11 0.73 -0.75 4.39 4.37 1s9hA1 THR 321 HB -0.05 0.19 0.16 -0.04 4.32 4.57 1s9hA1 THR 321 HG23 -0.11 -0.04 -0.08 -0.04 1.22 0.95 1s9hA1 LYS 322 H -0.13 0.46 -0.13 -0.55 8.42 8.07 1s9hA1 LYS 322 HA -0.04 0.02 0.31 -0.75 4.32 3.86 1s9hA1 LYS 322 HB2 -0.07 0.21 0.17 -0.04 1.87 2.14 1s9hA1 LYS 322 HB3 -0.04 -0.09 0.21 -0.04 1.79 1.83 1s9hA1 LYS 322 HG2 -0.12 0.05 -0.05 -0.04 1.46 1.30 1s9hA1 LYS 322 HG3 -0.12 0.03 -0.28 -0.04 1.46 1.05 1s9hA1 LYS 322 HD2 -0.04 -0.07 -0.05 -0.04 1.69 1.50 1s9hA1 LYS 322 HD3 -0.06 0.10 -0.18 -0.04 1.68 1.50 1s9hA1 LYS 322 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1s9hA1 LYS 322 HE3 -0.03 -0.05 0.00 -0.04 2.99 2.87 1s9hA1 LYS 323 H -0.19 0.57 -0.01 -0.55 8.42 8.23 1s9hA1 LYS 323 HA -0.16 0.13 0.53 -0.75 4.32 4.07 1s9hA1 LYS 323 HB2 -0.30 0.02 0.03 -0.04 1.87 1.58 1s9hA1 LYS 323 HB3 -0.91 -0.02 0.10 -0.04 1.79 0.91 1s9hA1 LYS 323 HG2 -0.50 -0.01 -0.12 -0.04 1.46 0.79 1s9hA1 LYS 323 HG3 -0.22 -0.01 0.04 -0.04 1.46 1.23 1s9hA1 LYS 323 HD2 -0.23 0.02 -0.02 -0.04 1.69 1.42 1s9hA1 LYS 323 HD3 -0.67 -0.02 -0.01 -0.04 1.68 0.94 1s9hA1 LYS 323 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.87 1s9hA1 LYS 323 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.83 1s9hA1 PHE 324 H -0.01 0.17 -0.17 -0.55 8.34 7.78 1s9hA1 PHE 324 HA 0.14 0.18 0.77 -0.75 4.62 4.96 1s9hA1 PHE 324 HB2 0.18 0.30 0.04 -0.04 3.15 3.63 1s9hA1 PHE 324 HB3 -0.17 -0.03 0.11 -0.04 3.06 2.93 1s9hA1 PHE 324 HD2 0.22 0.09 -0.14 -0.04 7.28 7.41 1s9hA1 PHE 324 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.35 1s9hA1 PHE 324 HZ -0.06 0.02 -0.08 -0.04 7.32 7.17 1s9hA1 GLY 325 H 0.10 0.20 -0.59 -0.55 8.43 7.59 1s9hA1 GLY 325 HA2 0.09 0.03 0.24 -0.51 4.01 3.86 1s9hA1 GLY 325 HA3 0.10 -0.00 0.23 -0.51 4.01 3.83 1s9hA1 LYS 326 H 0.10 0.25 -0.05 -0.55 8.42 8.16 1s9hA1 LYS 326 HA 0.07 0.16 0.49 -0.75 4.32 4.28 1s9hA1 LYS 326 HB2 0.10 0.17 0.24 -0.04 1.87 2.34 1s9hA1 LYS 326 HB3 0.12 0.06 0.29 -0.04 1.79 2.22 1s9hA1 LYS 326 HG2 0.04 -0.03 -0.01 -0.04 1.46 1.42 1s9hA1 LYS 326 HG3 0.04 -0.06 0.04 -0.04 1.46 1.44 1s9hA1 LYS 326 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 1s9hA1 LYS 326 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1s9hA1 LYS 326 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1s9hA1 LYS 326 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1s9hA1 ARG 327 H 0.16 0.62 -0.53 -0.55 8.46 8.16 1s9hA1 ARG 327 HA -0.01 0.01 0.34 -0.75 4.34 3.93 1s9hA1 ARG 327 HB2 -0.12 0.06 0.03 -0.04 1.90 1.84 1s9hA1 ARG 327 HB3 -0.15 -0.05 0.10 -0.04 1.80 1.66 1s9hA1 ARG 327 HG2 -2.06 -0.10 -0.16 -0.04 1.67 -0.70 1s9hA1 ARG 327 HG3 -0.72 -0.03 -0.38 -0.04 1.67 0.51 1s9hA1 ARG 327 HD2 -0.63 0.45 -0.32 -0.04 3.22 2.68 1s9hA1 ARG 327 HD3 -0.22 -0.05 -0.42 -0.04 3.22 2.50 1s9hA1 ASN 328 H 0.15 0.69 -0.02 -0.55 8.53 8.79 1s9hA1 ASN 328 HA 0.31 0.03 0.60 -0.75 4.76 4.94 1s9hA1 ASN 328 HB2 0.12 -0.16 -0.31 -0.04 2.88 2.49 1s9hA1 ASN 328 HB3 0.12 0.25 -0.29 -0.04 2.79 2.83 1s9hA1 ASN 328 HD21 0.08 0.20 -0.21 -0.04 7.03 7.05 1s9hA1 ASN 328 HD22 0.11 0.20 -0.12 -0.04 7.74 7.89 1s9hA1 THR 329 H 0.26 0.32 0.03 -0.55 8.28 8.34 1s9hA1 THR 329 HA 0.49 0.35 1.25 -0.75 4.39 5.74 1s9hA1 THR 329 HB 0.13 0.13 0.13 -0.04 4.32 4.67 1s9hA1 THR 329 HG23 0.11 -0.06 -0.26 -0.04 1.22 0.96 1s9hA1 ILE 330 H 0.02 0.58 0.43 -0.55 8.25 8.74 1s9hA1 ILE 330 HA 0.04 0.20 1.07 -0.75 4.18 4.74 1s9hA1 ILE 330 HB -1.03 -0.02 0.16 -0.04 1.89 0.97 1s9hA1 ILE 330 HG12 -0.33 0.05 -0.04 -0.04 1.49 1.13 1s9hA1 ILE 330 HG13 -0.86 0.04 -0.23 -0.04 1.21 0.12 1s9hA1 ILE 330 HG23 -0.43 -0.02 -0.19 -0.04 0.93 0.24 1s9hA1 ILE 330 HD13 -1.46 -0.00 -0.12 -0.04 0.88 -0.75 1s9hA1 TRP 331 H 0.24 0.75 0.35 -0.55 7.97 8.77 1s9hA1 TRP 331 HA 0.02 0.19 1.07 -0.75 4.62 5.15 1s9hA1 TRP 331 HB2 0.00 0.01 -0.10 -0.04 3.23 3.10 1s9hA1 TRP 331 HB3 -0.02 0.02 0.12 -0.04 3.23 3.31 1s9hA1 TRP 331 HD1 0.10 0.14 -0.33 -0.04 7.22 7.09 1s9hA1 TRP 331 HE1 0.23 -0.01 -0.18 -0.04 10.20 10.20 1s9hA1 TRP 331 HE3 0.07 0.09 -0.13 -0.04 7.59 7.59 1s9hA1 TRP 331 HZ2 -0.01 0.37 0.09 -0.04 7.44 7.85 1s9hA1 TRP 331 HZ3 0.10 0.02 -0.09 -0.04 7.13 7.12 1s9hA1 TRP 331 HH2 -0.15 -0.15 0.06 -0.04 7.19 6.90 1s9hA1 LEU 332 H 0.46 0.77 0.31 -0.55 8.37 9.36 1s9hA1 LEU 332 HA 0.09 0.14 0.93 -0.75 4.35 4.76 1s9hA1 LEU 332 HB2 0.13 -0.03 0.27 -0.04 1.64 1.97 1s9hA1 LEU 332 HB3 0.03 -0.06 0.05 -0.04 1.64 1.62 1s9hA1 LEU 332 HG 0.00 0.06 -0.11 -0.04 1.64 1.56 1s9hA1 LEU 332 HD13 -0.07 -0.00 0.01 -0.04 0.93 0.82 1s9hA1 LEU 332 HD23 -0.13 0.03 -0.14 -0.04 0.89 0.62 1s9hA1 PHE 333 H -0.10 0.65 0.29 -0.55 8.34 8.62 1s9hA1 PHE 333 HA 0.05 0.33 0.95 -0.75 4.62 5.20 1s9hA1 PHE 333 HB2 -1.48 -0.07 0.00 -0.04 3.15 1.56 1s9hA1 PHE 333 HB3 -0.60 0.13 0.21 -0.04 3.06 2.76 1s9hA1 PHE 333 HD2 0.01 0.02 -0.14 -0.04 7.28 7.13 1s9hA1 PHE 333 HE2 0.05 -0.03 -0.43 -0.04 7.38 6.93 1s9hA1 PHE 333 HZ 0.03 -0.03 -0.11 -0.04 7.32 7.18 1s9hA1 GLY 334 H -0.53 0.45 0.48 -0.55 8.43 8.29 1s9hA1 GLY 334 HA2 -0.64 -0.01 0.43 -0.51 4.01 3.28 1s9hA1 GLY 334 HA3 -0.26 0.27 0.82 -0.51 4.01 4.33 1s9hA1 PRO 335 HA -0.09 0.09 0.53 -0.51 4.44 4.46 1s9hA1 PRO 335 HB2 -0.08 -0.06 0.03 -0.04 2.28 2.13 1s9hA1 PRO 335 HB3 -0.06 -0.02 0.18 -0.04 2.02 2.07 1s9hA1 PRO 335 HG2 -0.09 0.11 0.14 -0.04 2.03 2.15 1s9hA1 PRO 335 HG3 -0.11 0.04 0.12 -0.04 2.03 2.03 1s9hA1 PRO 335 HD2 -0.14 0.29 0.35 -0.04 3.68 4.15 1s9hA1 PRO 335 HD3 -0.24 0.12 0.30 -0.04 3.65 3.80 1s9hA1 ALA 336 H -0.03 0.16 0.18 -0.55 8.40 8.17 1s9hA1 ALA 336 HA 0.01 0.14 0.43 -0.75 4.34 4.16 1s9hA1 ALA 336 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 1s9hA1 THR 337 H -0.05 0.13 -0.26 -0.55 8.28 7.55 1s9hA1 THR 337 HA -0.05 0.22 0.93 -0.75 4.39 4.73 1s9hA1 THR 337 HB -0.08 0.04 0.07 -0.04 4.32 4.31 1s9hA1 THR 337 HG23 -0.13 -0.01 0.19 -0.04 1.22 1.23 1s9hA1 THR 338 H -0.07 0.38 -0.33 -0.55 8.28 7.71 1s9hA1 THR 338 HA -0.13 0.29 0.64 -0.75 4.39 4.44 1s9hA1 THR 338 HB -0.09 -0.04 -0.21 -0.04 4.32 3.94 1s9hA1 THR 338 HG23 -0.08 0.13 -0.18 -0.04 1.22 1.05 1s9hA1 GLY 339 H -0.07 0.03 -0.38 -0.55 8.43 7.47 1s9hA1 GLY 339 HA2 -0.07 -0.04 0.22 -0.51 4.01 3.61 1s9hA1 GLY 339 HA3 -0.13 0.26 0.42 -0.51 4.01 4.05 1s9hA1 LYS 340 H -0.04 0.14 -0.29 -0.55 8.42 7.68 1s9hA1 LYS 340 HA -0.06 0.16 0.37 -0.75 4.32 4.04 1s9hA1 LYS 340 HB2 0.06 0.11 0.03 -0.04 1.87 2.03 1s9hA1 LYS 340 HB3 -0.00 0.08 -0.12 -0.04 1.79 1.70 1s9hA1 LYS 340 HG2 0.03 -0.27 0.02 -0.04 1.46 1.20 1s9hA1 LYS 340 HG3 0.12 0.01 -0.09 -0.04 1.46 1.46 1s9hA1 LYS 340 HD2 0.10 0.24 -0.02 -0.04 1.69 1.96 1s9hA1 LYS 340 HD3 -0.02 -0.03 -0.26 -0.04 1.68 1.34 1s9hA1 LYS 340 HE2 -0.00 0.59 -0.15 -0.04 2.99 3.38 1s9hA1 LYS 340 HE3 0.03 -0.09 -0.20 -0.04 2.99 2.68 1s9hA1 THR 341 H 0.04 0.10 -0.09 -0.55 8.28 7.78 1s9hA1 THR 341 HA 0.09 0.14 0.37 -0.75 4.39 4.23 1s9hA1 THR 341 HB 0.09 -0.03 0.01 -0.04 4.32 4.35 1s9hA1 THR 341 HG23 0.32 0.02 -0.08 -0.04 1.22 1.43 1s9hA1 ASN 342 H -0.03 -0.04 -0.59 -0.55 8.53 7.33 1s9hA1 ASN 342 HA -0.04 0.07 0.36 -0.75 4.76 4.40 1s9hA1 ASN 342 HB2 -0.01 -0.09 0.03 -0.04 2.88 2.77 1s9hA1 ASN 342 HB3 -0.04 0.21 0.06 -0.04 2.79 2.98 1s9hA1 ASN 342 HD21 0.10 0.08 0.21 -0.04 7.03 7.38 1s9hA1 ASN 342 HD22 0.09 0.02 -0.00 -0.04 7.74 7.80 1s9hA1 ILE 343 H -0.13 0.48 -0.19 -0.55 8.25 7.87 1s9hA1 ILE 343 HA -0.17 0.01 0.44 -0.75 4.18 3.72 1s9hA1 ILE 343 HB -0.17 0.11 0.15 -0.04 1.89 1.95 1s9hA1 ILE 343 HG12 -0.26 -0.09 -0.03 -0.04 1.49 1.06 1s9hA1 ILE 343 HG13 -0.17 0.04 0.01 -0.04 1.21 1.05 1s9hA1 ILE 343 HG23 -0.21 0.00 -0.24 -0.04 0.93 0.45 1s9hA1 ILE 343 HD13 -0.33 0.01 -0.04 -0.04 0.88 0.48 1s9hA1 ALA 344 H -0.26 0.54 -0.04 -0.55 8.40 8.09 1s9hA1 ALA 344 HA -0.37 0.05 0.28 -0.75 4.34 3.54 1s9hA1 ALA 344 HB3 -0.80 0.01 -0.01 -0.04 1.41 0.57 1s9hA1 GLU 345 H -0.65 0.50 -0.29 -0.55 8.60 7.61 1s9hA1 GLU 345 HA -1.10 0.03 0.37 -0.75 4.29 2.83 1s9hA1 GLU 345 HB2 -0.36 0.01 0.08 -0.04 2.09 1.78 1s9hA1 GLU 345 HB3 -0.23 0.05 0.05 -0.04 1.99 1.82 1s9hA1 GLU 345 HG2 -0.39 0.01 -0.18 -0.04 2.34 1.73 1s9hA1 GLU 345 HG3 -0.33 -0.01 0.01 -0.04 2.34 1.97 1s9hA1 ALA 346 H -0.24 0.38 -0.28 -0.55 8.40 7.71 1s9hA1 ALA 346 HA -0.06 -0.01 0.32 -0.75 4.34 3.84 1s9hA1 ALA 346 HB3 -0.06 0.03 -0.06 -0.04 1.41 1.27 1s9hA1 ILE 347 H -0.16 0.48 -0.25 -0.55 8.25 7.77 1s9hA1 ILE 347 HA 0.07 0.03 0.39 -0.75 4.18 3.91 1s9hA1 ILE 347 HB -0.01 0.10 0.07 -0.04 1.89 2.01 1s9hA1 ILE 347 HG12 0.26 -0.05 -0.04 -0.04 1.49 1.62 1s9hA1 ILE 347 HG13 -0.02 0.18 -0.01 -0.04 1.21 1.33 1s9hA1 ILE 347 HG23 0.33 0.00 -0.18 -0.04 0.93 1.04 1s9hA1 ILE 347 HD13 0.20 -0.02 -0.12 -0.04 0.88 0.90 1s9hA1 ALA 348 H -0.29 0.51 -0.09 -0.55 8.40 7.98 1s9hA1 ALA 348 HA -0.02 0.03 0.30 -0.75 4.34 3.90 1s9hA1 ALA 348 HB3 -0.59 -0.01 0.01 -0.04 1.41 0.78 1s9hA1 HIS 349 H -0.16 0.42 -0.32 -0.55 8.41 7.80 1s9hA1 HIS 349 HA 0.04 0.13 0.48 -0.75 4.63 4.53 1s9hA1 HIS 349 HB2 -0.03 0.07 0.06 -0.04 3.26 3.33 1s9hA1 HIS 349 HB3 0.02 -0.08 0.04 -0.04 3.20 3.13 1s9hA1 HIS 349 HD2 0.03 -0.07 -0.07 -0.04 6.97 6.82 1s9hA1 HIS 349 HE1 0.29 -0.04 -0.06 -0.04 7.75 7.89 1s9hA1 THR 350 H 0.06 0.27 -0.41 -0.55 8.28 7.65 1s9hA1 THR 350 HA 0.06 -0.06 0.46 -0.75 4.39 4.09 1s9hA1 THR 350 HB 0.06 0.13 0.08 -0.04 4.32 4.54 1s9hA1 THR 350 HG23 0.07 -0.03 -0.04 -0.04 1.22 1.18 1s9hA1 VAL 351 H 0.08 0.21 -0.38 -0.55 8.24 7.59 1s9hA1 VAL 351 HA 0.01 0.14 0.56 -0.75 4.13 4.08 1s9hA1 VAL 351 HB 0.08 0.05 -0.00 -0.04 2.12 2.21 1s9hA1 VAL 351 HG13 0.17 -0.03 -0.24 -0.04 0.97 0.82 1s9hA1 VAL 351 HG23 0.09 -0.01 -0.01 -0.04 0.95 0.97 1s9hA1 PRO 352 HA -0.33 0.10 0.46 -0.51 4.44 4.16 1s9hA1 PRO 352 HB2 -0.06 -0.03 -0.03 -0.04 2.28 2.12 1s9hA1 PRO 352 HB3 -0.40 -0.03 -0.00 -0.04 2.02 1.55 1s9hA1 PRO 352 HG2 -1.36 0.01 0.01 -0.04 2.03 0.66 1s9hA1 PRO 352 HG3 -0.91 0.13 0.08 -0.04 2.03 1.29 1s9hA1 PRO 352 HD2 -0.18 0.05 0.11 -0.04 3.68 3.62 1s9hA1 PRO 352 HD3 -0.37 0.19 0.19 -0.04 3.65 3.61 1s9hA1 PHE 353 H 0.13 0.15 -0.12 -0.55 8.34 7.96 1s9hA1 PHE 353 HA -0.01 0.17 0.88 -0.75 4.62 4.90 1s9hA1 PHE 353 HB2 -0.01 -0.04 0.12 -0.04 3.15 3.18 1s9hA1 PHE 353 HB3 -0.02 0.09 0.06 -0.04 3.06 3.14 1s9hA1 PHE 353 HD2 -0.07 -0.02 -0.09 -0.04 7.28 7.06 1s9hA1 PHE 353 HE2 -0.07 -0.12 -0.01 -0.04 7.38 7.15 1s9hA1 PHE 353 HZ -0.05 -0.08 0.06 -0.04 7.32 7.20 1s9hA1 TYR 354 H -0.04 0.26 0.17 -0.55 8.29 8.13 1s9hA1 TYR 354 HA 0.16 0.10 1.02 -0.75 4.56 5.07 1s9hA1 TYR 354 HB2 0.21 -0.02 0.07 -0.04 3.06 3.28 1s9hA1 TYR 354 HB3 0.15 0.19 -0.14 -0.04 2.98 3.14 1s9hA1 TYR 354 HD2 0.21 0.18 -0.30 -0.04 7.15 7.20 1s9hA1 TYR 354 HE2 0.27 -0.05 -0.16 -0.04 6.85 6.86 1s9hA1 GLY 355 H 0.34 0.63 0.42 -0.55 8.43 9.28 1s9hA1 GLY 355 HA2 0.02 0.21 1.05 -0.51 4.01 4.78 1s9hA1 GLY 355 HA3 0.14 0.10 0.33 -0.51 4.01 4.08 1s9hA1 CYS 356 H 0.05 0.22 0.15 -0.55 8.50 8.36 1s9hA1 CYS 356 HA 0.14 0.33 1.02 -0.75 4.58 5.31 1s9hA1 CYS 356 HB2 0.06 -0.01 0.10 -0.04 2.97 3.08 1s9hA1 CYS 356 HB3 -0.08 -0.06 -0.05 -0.04 2.97 2.75 1s9hA1 VAL 357 H -0.04 0.46 0.12 -0.55 8.24 8.24 1s9hA1 VAL 357 HA -0.17 0.11 0.60 -0.75 4.13 3.91 1s9hA1 VAL 357 HB 0.05 0.03 -0.05 -0.04 2.12 2.11 1s9hA1 VAL 357 HG13 -0.78 0.07 0.18 -0.04 0.97 0.39 1s9hA1 VAL 357 HG23 -0.49 0.00 -0.24 -0.04 0.95 0.18 1s9hA1 ASN 358 H -0.23 0.25 0.26 -0.55 8.53 8.26 1s9hA1 ASN 358 HA -0.17 0.11 0.38 -0.75 4.76 4.33 1s9hA1 TRP 359 H -0.29 0.06 0.08 -0.55 7.97 7.27 1s9hA1 TRP 359 HA -0.24 0.01 0.12 -0.75 4.62 3.76 1s9hA1 TRP 359 HB2 -0.45 0.36 -0.15 -0.04 3.23 2.95 1s9hA1 TRP 359 HB3 -0.23 -0.01 0.15 -0.04 3.23 3.10 1s9hA1 TRP 359 HD1 -0.11 -0.06 0.10 -0.04 7.22 7.11 1s9hA1 TRP 359 HE1 -0.05 -0.06 0.04 -0.04 10.20 10.09 1s9hA1 TRP 359 HE3 -0.89 0.16 -0.26 -0.04 7.59 6.55 1s9hA1 TRP 359 HZ2 0.08 -0.28 0.09 -0.04 7.44 7.28 1s9hA1 TRP 359 HZ3 0.49 0.06 -0.17 -0.04 7.13 7.47 1s9hA1 TRP 359 HH2 0.39 -0.01 -0.10 -0.04 7.19 7.43 1s9hA1 THR 360 H -0.05 0.08 -0.25 -0.55 8.28 7.51 1s9hA1 THR 360 HA 0.02 0.15 0.47 -0.75 4.39 4.28 1s9hA1 THR 360 HB -0.02 0.07 0.03 -0.04 4.32 4.37 1s9hA1 THR 360 HG23 -0.06 -0.00 -0.01 -0.04 1.22 1.11 1s9hA1 ASN 361 H -0.10 -0.07 -0.22 -0.55 8.53 7.58 1s9hA1 ASN 361 HA -0.02 0.23 0.65 -0.75 4.76 4.86 1s9hA1 ASN 361 HB2 -0.02 0.09 0.01 -0.04 2.88 2.91 1s9hA1 ASN 361 HB3 -0.08 -0.00 0.01 -0.04 2.79 2.67 1s9hA1 ASN 361 HD21 0.62 0.05 0.08 -0.04 7.03 7.74 1s9hA1 ASN 361 HD22 0.06 0.11 0.07 -0.04 7.74 7.94 1s9hA1 GLU 362 H -0.04 0.41 -0.55 -0.55 8.60 7.88 1s9hA1 GLU 362 HA -0.26 0.02 0.20 -0.75 4.29 3.50 1s9hA1 GLU 362 HB2 -0.00 0.01 0.02 -0.04 2.09 2.07 1s9hA1 GLU 362 HB3 -0.01 -0.01 -0.05 -0.04 1.99 1.88 1s9hA1 GLU 362 HG2 0.24 0.25 0.07 -0.04 2.34 2.86 1s9hA1 GLU 362 HG3 0.12 -0.02 0.04 -0.04 2.34 2.44 1s9hA1 ASN 363 H -0.16 -0.11 -0.99 -0.55 8.53 6.73 1s9hA1 ASN 363 HA -0.35 0.07 0.50 -0.75 4.76 4.23 1s9hA1 PHE 364 H -0.02 0.07 0.00 -0.55 8.34 7.84 1s9hA1 PHE 364 HA -0.14 0.27 0.91 -0.75 4.62 4.91 1s9hA1 PHE 364 HB2 -0.11 -0.08 0.26 -0.04 3.15 3.19 1s9hA1 PHE 364 HB3 -0.07 0.07 0.09 -0.04 3.06 3.10 1s9hA1 PHE 364 HD2 -0.06 0.05 0.02 -0.04 7.28 7.24 1s9hA1 PHE 364 HE2 -0.04 -0.03 -0.01 -0.04 7.38 7.27 1s9hA1 PHE 364 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.20 1s9hA1 PRO 365 HA -0.54 -0.19 0.40 -0.51 4.44 3.60 1s9hA1 PRO 365 HB2 -2.01 0.08 -0.12 -0.04 2.28 0.19 1s9hA1 PRO 365 HB3 -1.81 -0.03 -0.06 -0.04 2.02 0.08 1s9hA1 PRO 365 HG2 -1.27 0.06 -0.07 -0.04 2.03 0.71 1s9hA1 PRO 365 HG3 -0.89 -0.08 -0.29 -0.04 2.03 0.72 1s9hA1 PRO 365 HD2 -0.46 0.11 -0.04 -0.04 3.68 3.24 1s9hA1 PRO 365 HD3 -0.38 0.24 -1.11 -0.04 3.65 2.36 1s9hA1 PHE 366 H -0.20 0.16 -0.49 -0.55 8.34 7.25 1s9hA1 PHE 366 HA -0.11 0.21 0.82 -0.75 4.62 4.79 1s9hA1 PHE 366 HB2 -0.06 0.04 -0.04 -0.04 3.15 3.05 1s9hA1 PHE 366 HB3 -0.03 0.07 0.06 -0.04 3.06 3.11 1s9hA1 PHE 366 HD2 -0.07 0.04 -0.11 -0.04 7.28 7.10 1s9hA1 PHE 366 HE2 0.06 0.02 -0.11 -0.04 7.38 7.31 1s9hA1 PHE 366 HZ 0.21 -0.03 -0.12 -0.04 7.32 7.33 1s9hA1 ASN 367 H -0.06 0.36 -0.26 -0.55 8.53 8.03 1s9hA1 ASN 367 HA -0.00 0.09 0.36 -0.75 4.76 4.45 1s9hA1 ASN 367 HB2 -0.11 0.01 0.11 -0.04 2.88 2.86 1s9hA1 ASN 367 HB3 -0.05 0.09 0.19 -0.04 2.79 2.97 1s9hA1 ASN 367 HD21 -0.07 -0.02 -0.06 -0.04 7.03 6.84 1s9hA1 ASN 367 HD22 -0.08 0.03 -0.14 -0.04 7.74 7.51 1s9hA1 ASP 368 H -0.03 0.07 -0.33 -0.55 8.40 7.56 1s9hA1 ASP 368 HA -0.02 0.24 0.80 -0.75 4.63 4.90 1s9hA1 ASP 368 HB2 -0.05 -0.08 0.08 -0.04 2.71 2.62 1s9hA1 ASP 368 HB3 -0.02 0.11 0.14 -0.04 2.70 2.89 1s9hA1 CYS 369 H 0.06 0.41 -0.48 -0.55 8.50 7.94 1s9hA1 CYS 369 HA 0.09 0.24 0.84 -0.75 4.58 4.99 1s9hA1 CYS 369 HB2 0.16 0.10 -0.00 -0.04 2.97 3.19 1s9hA1 CYS 369 HB3 0.12 0.06 0.05 -0.04 2.97 3.16 1s9hA1 VAL 370 H 0.02 0.11 -0.23 -0.55 8.24 7.59 1s9hA1 VAL 370 HA 0.00 0.12 0.70 -0.75 4.13 4.21 1s9hA1 VAL 370 HB -0.02 0.00 0.02 -0.04 2.12 2.08 1s9hA1 VAL 370 HG13 -0.03 0.07 -0.04 -0.04 0.97 0.93 1s9hA1 VAL 370 HG23 -0.00 -0.02 -0.14 -0.04 0.95 0.75 1s9hA1 ASP 371 H -0.02 0.11 0.21 -0.55 8.40 8.14 1s9hA1 ASP 371 HA -0.05 0.10 0.38 -0.75 4.63 4.30 1s9hA1 ASP 371 HB2 -0.11 0.05 -0.05 -0.04 2.71 2.56 1s9hA1 ASP 371 HB3 -0.16 0.14 0.15 -0.04 2.70 2.79 1s9hA1 LYS 372 H 0.02 0.13 -0.17 -0.55 8.42 7.85 1s9hA1 LYS 372 HA 0.09 0.18 0.75 -0.75 4.32 4.59 1s9hA1 LYS 372 HB2 0.11 0.01 -0.20 -0.04 1.87 1.75 1s9hA1 LYS 372 HB3 0.16 -0.09 -0.11 -0.04 1.79 1.72 1s9hA1 LYS 372 HG2 0.05 -0.05 -0.80 -0.04 1.46 0.62 1s9hA1 LYS 372 HG3 0.09 -0.04 -0.27 -0.04 1.46 1.21 1s9hA1 LYS 372 HD2 0.10 -0.09 -0.42 -0.04 1.69 1.24 1s9hA1 LYS 372 HD3 0.06 0.24 -0.47 -0.04 1.68 1.47 1s9hA1 LYS 372 HE2 0.02 0.07 -0.27 -0.04 2.99 2.77 1s9hA1 LYS 372 HE3 0.01 0.12 -0.08 -0.04 2.99 3.00 1s9hA1 MET 373 H 0.16 0.67 0.28 -0.55 8.47 9.03 1s9hA1 MET 373 HA 0.03 0.19 0.81 -0.75 4.52 4.80 1s9hA1 MET 373 HB2 0.12 0.06 0.12 -0.04 2.15 2.41 1s9hA1 MET 373 HB3 0.06 -0.14 0.09 -0.04 2.03 2.00 1s9hA1 MET 373 HG2 0.08 0.14 -0.14 -0.04 2.63 2.67 1s9hA1 MET 373 HG3 0.13 0.00 -0.08 -0.04 2.56 2.57 1s9hA1 MET 373 HE3 0.18 0.02 -0.29 -0.04 2.10 1.98 1s9hA1 VAL 374 H 0.18 0.17 0.19 -0.55 8.24 8.24 1s9hA1 VAL 374 HA 0.10 0.39 0.75 -0.75 4.13 4.61 1s9hA1 VAL 374 HB 0.23 -0.07 -0.00 -0.04 2.12 2.24 1s9hA1 VAL 374 HG13 0.37 -0.02 -0.19 -0.04 0.97 1.09 1s9hA1 VAL 374 HG23 0.04 -0.00 -0.23 -0.04 0.95 0.71 1s9hA1 ILE 375 H 0.31 0.65 0.27 -0.55 8.25 8.94 1s9hA1 ILE 375 HA 0.34 0.14 1.05 -0.75 4.18 4.96 1s9hA1 ILE 375 HB 0.29 0.11 0.03 -0.04 1.89 2.27 1s9hA1 ILE 375 HG12 0.21 -0.06 -0.08 -0.04 1.49 1.51 1s9hA1 ILE 375 HG13 0.18 0.04 -0.43 -0.04 1.21 0.95 1s9hA1 ILE 375 HG23 0.35 -0.05 -0.29 -0.04 0.93 0.90 1s9hA1 ILE 375 HD13 0.16 0.03 -0.11 -0.04 0.88 0.92 1s9hA1 TRP 376 H 0.50 0.78 0.31 -0.55 7.97 9.01 1s9hA1 TRP 376 HA 0.26 0.31 1.10 -0.75 4.62 5.54 1s9hA1 TRP 376 HB2 0.10 0.03 -0.02 -0.04 3.23 3.29 1s9hA1 TRP 376 HB3 0.15 0.01 0.16 -0.04 3.23 3.50 1s9hA1 TRP 376 HD1 0.21 0.25 -0.16 -0.04 7.22 7.48 1s9hA1 TRP 376 HE1 0.13 0.02 -0.17 -0.04 10.20 10.14 1s9hA1 TRP 376 HE3 -0.19 0.06 -0.09 -0.04 7.59 7.33 1s9hA1 TRP 376 HZ2 0.04 -0.04 -0.02 -0.04 7.44 7.38 1s9hA1 TRP 376 HZ3 -0.16 0.02 -0.05 -0.04 7.13 6.90 1s9hA1 TRP 376 HH2 -0.02 -0.02 -0.03 -0.04 7.19 7.08 1s9hA1 TRP 377 H 0.75 0.79 0.27 -0.55 7.97 9.23 1s9hA1 TRP 377 HA 0.11 0.04 0.70 -0.75 4.62 4.72 1s9hA1 TRP 377 HB2 0.23 0.08 -0.01 -0.04 3.23 3.49 1s9hA1 TRP 377 HB3 0.16 -0.10 0.24 -0.04 3.23 3.50 1s9hA1 TRP 377 HD1 0.32 0.04 -0.12 -0.04 7.22 7.43 1s9hA1 TRP 377 HE1 0.67 -0.06 -0.13 -0.04 10.20 10.63 1s9hA1 TRP 377 HE3 0.01 -0.02 -0.46 -0.04 7.59 7.08 1s9hA1 TRP 377 HZ2 -0.88 -0.14 -0.28 -0.04 7.44 6.10 1s9hA1 TRP 377 HZ3 -0.13 -0.07 -0.44 -0.04 7.13 6.45 1s9hA1 TRP 377 HH2 -0.52 -0.00 -1.18 -0.04 7.19 5.45 1s9hA1 GLU 378 H -0.37 0.24 0.11 -0.55 8.60 8.03 1s9hA1 GLU 378 HA 0.25 0.11 0.68 -0.75 4.29 4.57 1s9hA1 GLU 378 HB2 -1.84 0.00 0.00 -0.04 2.09 0.21 1s9hA1 GLU 378 HB3 -0.59 0.04 0.09 -0.04 1.99 1.49 1s9hA1 GLU 378 HG2 -0.12 -0.01 -0.14 -0.04 2.34 2.03 1s9hA1 GLU 378 HG3 0.07 -0.04 0.05 -0.04 2.34 2.38 1s9hA1 GLU 379 H -0.26 0.27 0.11 -0.55 8.60 8.17 1s9hA1 GLU 379 HA 0.28 0.15 0.50 -0.75 4.29 4.46 1s9hA1 GLU 379 HB2 0.04 -0.14 0.17 -0.04 2.09 2.12 1s9hA1 GLU 379 HB3 0.03 0.17 -0.18 -0.04 1.99 1.96 1s9hA1 GLU 379 HG2 -0.14 -0.04 -0.13 -0.04 2.34 2.00 1s9hA1 GLU 379 HG3 -0.11 0.04 -0.34 -0.04 2.34 1.89 1s9hA1 GLY 380 H 0.09 0.07 0.16 -0.55 8.43 8.20 1s9hA1 GLY 380 HA2 -0.10 -0.02 0.33 -0.51 4.01 3.71 1s9hA1 GLY 380 HA3 -0.32 0.23 0.81 -0.51 4.01 4.22 1s9hA1 LYS 381 H -0.52 0.24 0.17 -0.55 8.42 7.75 1s9hA1 LYS 381 HA -0.11 0.17 0.81 -0.75 4.32 4.44 1s9hA1 MET 382 H -0.28 0.21 0.08 -0.55 8.47 7.93 1s9hA1 MET 382 HA -0.32 0.04 0.40 -0.75 4.52 3.89 1s9hA1 MET 382 HB2 -0.04 0.02 -0.04 -0.04 2.15 2.05 1s9hA1 MET 382 HB3 0.24 -0.06 0.02 -0.04 2.03 2.19 1s9hA1 MET 382 HG2 0.64 -0.01 -0.06 -0.04 2.63 3.16 1s9hA1 MET 382 HG3 -0.06 0.01 -0.01 -0.04 2.56 2.46 1s9hA1 MET 382 HE3 0.07 -0.02 -0.09 -0.04 2.10 2.02 1s9hA1 THR 383 H 0.47 0.11 0.24 -0.55 8.28 8.55 1s9hA1 THR 383 HA 0.07 0.40 1.05 -0.75 4.39 5.16 1s9hA1 THR 383 HB 0.17 0.13 0.08 -0.04 4.32 4.65 1s9hA1 THR 383 HG23 0.42 -0.04 0.09 -0.04 1.22 1.66 1s9hA1 ALA 384 H 0.06 0.57 0.33 -0.55 8.40 8.81 1s9hA1 ALA 384 HA 0.06 0.05 0.36 -0.75 4.34 4.06 1s9hA1 ALA 384 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1s9hA1 LYS 385 H 0.07 0.08 -0.18 -0.55 8.42 7.83 1s9hA1 LYS 385 HA 0.03 0.15 0.53 -0.75 4.32 4.27 1s9hA1 VAL 386 H 0.13 0.20 -0.24 -0.55 8.24 7.79 1s9hA1 VAL 386 HA 0.09 0.24 0.90 -0.75 4.13 4.60 1s9hA1 VAL 386 HB 0.37 -0.12 0.15 -0.04 2.12 2.47 1s9hA1 VAL 386 HG13 0.18 -0.00 -0.08 -0.04 0.97 1.03 1s9hA1 VAL 386 HG23 -0.10 0.02 -0.04 -0.04 0.95 0.79 1s9hA1 VAL 387 H 0.09 0.46 0.05 -0.55 8.24 8.28 1s9hA1 VAL 387 HA 0.12 0.01 0.27 -0.75 4.13 3.77 1s9hA1 VAL 387 HB -0.06 0.03 -0.03 -0.04 2.12 2.02 1s9hA1 VAL 387 HG13 -0.25 0.06 -0.01 -0.04 0.97 0.73 1s9hA1 VAL 387 HG23 -0.36 0.01 -0.12 -0.04 0.95 0.43 1s9hA1 GLU 388 H -0.02 0.19 -0.27 -0.55 8.60 7.95 1s9hA1 GLU 388 HA -0.04 0.08 0.37 -0.75 4.29 3.94 1s9hA1 GLU 388 HB2 -0.02 0.00 0.06 -0.04 2.09 2.10 1s9hA1 GLU 388 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 1s9hA1 GLU 388 HG2 -0.01 0.04 -0.17 -0.04 2.34 2.15 1s9hA1 GLU 388 HG3 -0.01 0.01 0.03 -0.04 2.34 2.32 1s9hA1 SER 389 H 0.02 0.18 -0.18 -0.55 8.46 7.94 1s9hA1 SER 389 HA -0.07 0.10 0.48 -0.75 4.49 4.24 1s9hA1 SER 389 HB2 0.05 0.11 0.16 -0.04 3.95 4.22 1s9hA1 SER 389 HB3 -0.19 -0.01 -0.02 -0.04 3.93 3.67 1s9hA1 ALA 390 H 0.08 0.49 -0.10 -0.55 8.40 8.33 1s9hA1 ALA 390 HA -0.04 0.01 0.31 -0.75 4.34 3.86 1s9hA1 ALA 390 HB3 0.36 -0.00 -0.02 -0.04 1.41 1.70 1s9hA1 LYS 391 H -0.01 0.64 -0.20 -0.55 8.42 8.30 1s9hA1 LYS 391 HA -0.01 0.04 0.38 -0.75 4.32 3.98 1s9hA1 LYS 391 HB2 -0.03 0.10 0.07 -0.04 1.87 1.98 1s9hA1 LYS 391 HB3 -0.01 0.01 -0.04 -0.04 1.79 1.71 1s9hA1 LYS 391 HG2 -0.04 -0.04 -0.07 -0.04 1.46 1.27 1s9hA1 LYS 391 HG3 -0.07 0.20 -0.01 -0.04 1.46 1.54 1s9hA1 LYS 391 HD2 -0.01 0.04 -0.12 -0.04 1.69 1.57 1s9hA1 LYS 391 HD3 -0.04 -0.08 -0.09 -0.04 1.68 1.43 1s9hA1 LYS 391 HE2 -0.09 -0.06 -0.16 -0.04 2.99 2.64 1s9hA1 LYS 391 HE3 -0.01 0.06 -0.05 -0.04 2.99 2.94 1s9hA1 ALA 392 H -0.05 0.29 -0.38 -0.55 8.40 7.72 1s9hA1 ALA 392 HA -0.02 0.04 0.39 -0.75 4.34 4.00 1s9hA1 ALA 392 HB3 -0.05 0.06 0.05 -0.04 1.41 1.43 1s9hA1 ILE 393 H -0.11 0.41 -0.05 -0.55 8.25 7.95 1s9hA1 ILE 393 HA -0.03 0.10 0.40 -0.75 4.18 3.90 1s9hA1 ILE 393 HB -0.10 -0.03 0.09 -0.04 1.89 1.80 1s9hA1 ILE 393 HG12 -0.20 0.04 -0.04 -0.04 1.49 1.25 1s9hA1 ILE 393 HG13 -0.29 0.19 0.06 -0.04 1.21 1.13 1s9hA1 ILE 393 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 1s9hA1 ILE 393 HD13 -1.03 -0.05 -0.13 -0.04 0.88 -0.38 1s9hA1 LEU 394 H 0.03 0.57 -0.05 -0.55 8.37 8.37 1s9hA1 LEU 394 HA 0.12 0.01 0.31 -0.75 4.35 4.04 1s9hA1 LEU 394 HB2 0.02 0.06 0.10 -0.04 1.64 1.78 1s9hA1 LEU 394 HB3 0.03 0.02 -0.04 -0.04 1.64 1.61 1s9hA1 LEU 394 HG 0.12 -0.03 0.01 -0.04 1.64 1.70 1s9hA1 LEU 394 HD13 -0.08 -0.04 -0.17 -0.04 0.93 0.60 1s9hA1 LEU 394 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 1s9hA1 GLY 395 H 0.02 0.32 -0.50 -0.55 8.43 7.72 1s9hA1 GLY 395 HA2 0.06 0.38 0.73 -0.51 4.01 4.66 1s9hA1 GLY 395 HA3 0.03 -0.06 0.35 -0.51 4.01 3.82 1s9hA1 GLY 396 H 0.04 0.44 -0.34 -0.55 8.43 8.02 1s9hA1 GLY 396 HA2 0.03 -0.03 0.32 -0.51 4.01 3.82 1s9hA1 GLY 396 HA3 0.04 -0.02 0.52 -0.51 4.01 4.05 1s9hA1 SER 397 H 0.00 0.81 0.12 -0.55 8.46 8.84 1s9hA1 SER 397 HA 0.00 0.11 0.88 -0.75 4.49 4.73 1s9hA1 SER 397 HB2 -0.01 -0.06 0.05 -0.04 3.95 3.88 1s9hA1 SER 397 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.83 1s9hA1 LYS 398 H -0.01 0.08 0.12 -0.55 8.42 8.06 1s9hA1 LYS 398 HA -0.02 0.25 0.43 -0.75 4.32 4.23 1s9hA1 LYS 398 HB2 -0.01 -0.07 0.05 -0.04 1.87 1.79 1s9hA1 LYS 398 HB3 -0.02 0.00 -0.02 -0.04 1.79 1.72 1s9hA1 LYS 398 HG2 -0.01 0.05 0.08 -0.04 1.46 1.54 1s9hA1 LYS 398 HG3 -0.01 -0.02 0.15 -0.04 1.46 1.55 1s9hA1 LYS 398 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.61 1s9hA1 LYS 398 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1s9hA1 LYS 398 HE2 -0.01 -0.01 0.05 -0.04 2.99 2.99 1s9hA1 LYS 398 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1s9hA1 VAL 399 H -0.03 0.48 0.30 -0.55 8.24 8.43 1s9hA1 VAL 399 HA -0.03 0.14 0.87 -0.75 4.13 4.36 1s9hA1 VAL 399 HB -0.08 -0.06 -0.09 -0.04 2.12 1.86 1s9hA1 VAL 399 HG13 -0.04 0.01 0.01 -0.04 0.97 0.91 1s9hA1 VAL 399 HG23 -0.06 0.10 -0.24 -0.04 0.95 0.71 1s9hA1 ARG 400 H -0.02 0.18 0.16 -0.55 8.46 8.23 1s9hA1 ARG 400 HA -0.01 0.33 0.91 -0.75 4.34 4.81 1s9hA1 VAL 401 H 0.01 0.83 0.17 -0.55 8.24 8.69 1s9hA1 VAL 401 HA 0.02 0.13 0.94 -0.75 4.13 4.47 1s9hA1 VAL 401 HB 0.05 0.00 0.12 -0.04 2.12 2.26 1s9hA1 VAL 401 HG13 0.12 -0.02 -0.11 -0.04 0.97 0.93 1s9hA1 VAL 401 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.72 1s9hA1 ASP 402 H 0.02 0.19 0.02 -0.55 8.40 8.09 1s9hA1 ASP 402 HA 0.04 -0.03 0.32 -0.75 4.63 4.20 1s9hA1 GLN 403 H 0.06 0.20 -0.08 -0.55 8.47 8.10 1s9hA1 GLN 403 HA 0.35 0.13 0.77 -0.75 4.36 4.85 1s9hA1 LYS 404 H 0.08 0.13 -0.32 -0.55 8.42 7.75 1s9hA1 LYS 404 HA 0.04 0.04 0.20 -0.75 4.32 3.84 1s9hA1 LYS 404 HB2 0.10 0.04 -0.26 -0.04 1.87 1.70 1s9hA1 LYS 404 HB3 0.04 -0.35 0.21 -0.04 1.79 1.66 1s9hA1 LYS 404 HG2 0.04 0.03 -0.02 -0.04 1.46 1.47 1s9hA1 LYS 404 HG3 0.04 0.01 -0.00 -0.04 1.46 1.47 1s9hA1 LYS 404 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1s9hA1 LYS 404 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 1s9hA1 LYS 404 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1s9hA1 LYS 404 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1s9hA1 CYS 405 H 0.03 0.05 0.11 -0.55 8.50 8.14 1s9hA1 CYS 405 HA 0.01 0.04 0.31 -0.75 4.58 4.18 1s9hA1 CYS 405 HB2 0.01 -0.03 0.15 -0.04 2.97 3.06 1s9hA1 CYS 405 HB3 0.01 -0.10 0.18 -0.04 2.97 3.01 1s9hA1 LYS 406 H 0.00 -0.03 -0.03 -0.55 8.42 7.81 1s9hA1 LYS 406 HA -0.02 -0.05 0.33 -0.75 4.32 3.84 1s9hA1 SER 407 H -0.01 0.24 0.02 -0.55 8.46 8.16 1s9hA1 SER 407 HA -0.01 0.12 0.49 -0.75 4.49 4.34 1s9hA1 SER 407 HB2 -0.03 -0.08 -0.11 -0.04 3.95 3.68 1s9hA1 SER 407 HB3 -0.02 0.00 -0.08 -0.04 3.93 3.80 1s9hA1 SER 408 H -0.00 0.20 0.06 -0.55 8.46 8.18 1s9hA1 SER 408 HA 0.02 0.02 0.57 -0.75 4.49 4.35 1s9hA1 SER 408 HB2 0.01 -0.02 0.01 -0.04 3.95 3.90 1s9hA1 SER 408 HB3 0.00 0.03 0.12 -0.04 3.93 4.04 1s9hA1 ALA 409 H 0.01 0.32 0.17 -0.55 8.40 8.35 1s9hA1 ALA 409 HA -0.01 0.10 0.50 -0.75 4.34 4.17 1s9hA1 ALA 409 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43 1s9hA1 GLN 410 H -0.01 0.18 0.17 -0.55 8.47 8.26 1s9hA1 GLN 410 HA -0.01 0.28 1.16 -0.75 4.36 5.03 1s9hA1 GLN 410 HB2 -0.01 -0.01 -0.03 -0.04 2.15 2.05 1s9hA1 GLN 410 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.06 1s9hA1 GLN 410 HG2 -0.02 0.03 -0.36 -0.04 2.40 2.02 1s9hA1 GLN 410 HG3 -0.02 0.02 -0.18 -0.04 2.39 2.17 1s9hA1 GLN 410 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.83 1s9hA1 GLN 410 HE22 -0.01 0.01 -0.13 -0.04 7.69 7.51 1s9hA1 ILE 411 H -0.03 0.59 0.25 -0.55 8.25 8.52 1s9hA1 ILE 411 HA -0.01 0.08 0.86 -0.75 4.18 4.35 1s9hA1 ILE 411 HB -0.06 -0.05 0.12 -0.04 1.89 1.86 1s9hA1 ILE 411 HG12 0.01 0.04 -0.34 -0.04 1.49 1.15 1s9hA1 ILE 411 HG13 -0.01 -0.09 -0.25 -0.04 1.21 0.82 1s9hA1 ILE 411 HG23 -0.01 0.10 -0.12 -0.04 0.93 0.86 1s9hA1 ILE 411 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 1s9hA1 ASP 412 H -0.01 0.10 0.15 -0.55 8.40 8.09 1s9hA1 ASP 412 HA -0.02 0.03 0.56 -0.75 4.63 4.45 1s9hA1 ASP 412 HB2 -0.02 0.01 0.09 -0.04 2.71 2.75 1s9hA1 ASP 412 HB3 -0.02 0.13 0.06 -0.04 2.70 2.83 1s9hA1 PRO 413 HA 0.00 -0.03 0.25 -0.51 4.44 4.16 1s9hA1 PRO 413 HB2 -0.02 0.00 0.10 -0.04 2.28 2.32 1s9hA1 PRO 413 HB3 -0.00 0.13 0.05 -0.04 2.02 2.15 1s9hA1 PRO 413 HG2 -0.01 0.00 0.07 -0.04 2.03 2.05 1s9hA1 PRO 413 HG3 -0.00 0.04 -0.18 -0.04 2.03 1.85 1s9hA1 PRO 413 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 1s9hA1 PRO 413 HD3 -0.01 0.00 0.14 -0.04 3.65 3.74 1s9hA1 THR 414 H 0.02 0.18 0.14 -0.55 8.28 8.07 1s9hA1 THR 414 HA -0.03 0.22 0.80 -0.75 4.39 4.63 1s9hA1 THR 414 HB 0.07 -0.14 -0.04 -0.04 4.32 4.17 1s9hA1 THR 414 HG23 0.07 0.02 -0.43 -0.04 1.22 0.84 1s9hA1 PRO 415 HA -0.10 0.23 0.54 -0.51 4.44 4.59 1s9hA1 PRO 415 HB2 -0.85 -0.11 0.14 -0.04 2.28 1.42 1s9hA1 PRO 415 HB3 -1.79 0.06 -0.01 -0.04 2.02 0.23 1s9hA1 PRO 415 HG2 -0.48 0.06 0.19 -0.04 2.03 1.76 1s9hA1 PRO 415 HG3 -0.38 0.06 0.10 -0.04 2.03 1.76 1s9hA1 PRO 415 HD2 -0.15 0.30 0.26 -0.04 3.68 4.04 1s9hA1 PRO 415 HD3 -0.13 0.15 0.19 -0.04 3.65 3.81 1s9hA1 VAL 416 H 0.48 0.64 0.48 -0.55 8.24 9.30 1s9hA1 VAL 416 HA 0.43 0.12 1.10 -0.75 4.13 5.04 1s9hA1 VAL 416 HB 0.30 0.07 0.14 -0.04 2.12 2.59 1s9hA1 VAL 416 HG13 0.36 -0.06 -0.22 -0.04 0.97 1.02 1s9hA1 VAL 416 HG23 0.24 0.06 -0.14 -0.04 0.95 1.08 1s9hA1 ILE 417 H 0.48 0.72 0.43 -0.55 8.25 9.33 1s9hA1 ILE 417 HA 0.09 0.24 1.22 -0.75 4.18 4.98 1s9hA1 ILE 417 HB -0.06 0.03 -0.02 -0.04 1.89 1.80 1s9hA1 ILE 417 HG12 0.00 -0.04 -0.22 -0.04 1.49 1.19 1s9hA1 ILE 417 HG13 -0.18 0.16 0.11 -0.04 1.21 1.25 1s9hA1 ILE 417 HG23 0.15 -0.01 0.03 -0.04 0.93 1.06 1s9hA1 ILE 417 HD13 -0.21 -0.03 -0.07 -0.04 0.88 0.52 1s9hA1 VAL 418 H 0.15 0.80 0.42 -0.55 8.24 9.06 1s9hA1 VAL 418 HA 0.41 0.21 1.03 -0.75 4.13 5.03 1s9hA1 VAL 418 HB -0.14 -0.05 0.06 -0.04 2.12 1.95 1s9hA1 VAL 418 HG13 -0.49 -0.01 -0.19 -0.04 0.97 0.24 1s9hA1 VAL 418 HG23 -0.20 0.01 -0.16 -0.04 0.95 0.56 1s9hA1 THR 419 H 0.45 0.68 0.28 -0.55 8.28 9.14 1s9hA1 THR 419 HA 0.39 0.22 0.97 -0.75 4.39 5.21 1s9hA1 THR 419 HB 0.79 0.02 0.05 -0.04 4.32 5.14 1s9hA1 THR 419 HG23 0.36 0.00 -0.08 -0.04 1.22 1.45 1s9hA1 SER 420 H 0.47 0.55 0.30 -0.55 8.46 9.24 1s9hA1 SER 420 HA 0.27 0.11 0.60 -0.75 4.49 4.71 1s9hA1 SER 420 HB2 0.27 -0.19 0.15 -0.04 3.95 4.14 1s9hA1 SER 420 HB3 0.21 0.12 -0.30 -0.04 3.93 3.92 1s9hA1 ASN 421 H 0.22 0.07 0.25 -0.55 8.53 8.52 1s9hA1 ASN 421 HA -0.16 0.14 0.89 -0.75 4.76 4.87 1s9hA1 THR 422 H 0.34 -0.03 0.10 -0.55 8.28 8.14 1s9hA1 THR 422 HA 0.32 0.23 0.84 -0.75 4.39 5.03 1s9hA1 THR 422 HB 0.15 -0.02 0.00 -0.04 4.32 4.42 1s9hA1 THR 422 HG23 0.13 -0.00 -0.24 -0.04 1.22 1.07 1s9hA1 ASN 423 H 0.20 0.16 0.09 -0.55 8.53 8.43 1s9hA1 ASN 423 HA 0.38 0.15 0.64 -0.75 4.76 5.18 1s9hA1 ASN 423 HB2 0.17 0.07 0.06 -0.04 2.88 3.13 1s9hA1 ASN 423 HB3 0.18 -0.00 0.15 -0.04 2.79 3.08 1s9hA1 ASN 423 HD21 0.27 0.04 -0.08 -0.04 7.03 7.21 1s9hA1 ASN 423 HD22 0.32 0.03 -0.05 -0.04 7.74 8.01 1s9hA1 MET 424 H -0.04 0.27 0.12 -0.55 8.47 8.27 1s9hA1 MET 424 HA -0.39 0.13 0.35 -0.75 4.52 3.85 1s9hA1 MET 424 HB2 -1.21 0.04 -0.02 -0.04 2.15 0.92 1s9hA1 MET 424 HB3 -1.95 0.02 -0.04 -0.04 2.03 0.02 1s9hA1 MET 424 HG2 -1.24 0.05 -0.11 -0.04 2.63 1.28 1s9hA1 MET 424 HG3 -0.81 0.01 -0.13 -0.04 2.56 1.58 1s9hA1 MET 424 HE3 -1.31 -0.01 -0.10 -0.04 2.10 0.65 1s9hA1 CYS 425 H -0.03 0.01 -0.39 -0.55 8.50 7.54 1s9hA1 CYS 425 HA -0.16 0.21 0.48 -0.75 4.58 4.35 1s9hA1 CYS 425 HB2 0.10 -0.03 -0.06 -0.04 2.97 2.93 1s9hA1 CYS 425 HB3 0.00 -0.06 0.06 -0.04 2.97 2.94 1s9hA1 ALA 426 H -0.12 0.28 -0.42 -0.55 8.40 7.59 1s9hA1 ALA 426 HA -0.60 0.10 0.54 -0.75 4.34 3.62 1s9hA1 ALA 426 HB3 -0.26 0.01 -0.00 -0.04 1.41 1.12 1s9hA1 VAL 427 H -0.24 0.51 0.28 -0.55 8.24 8.23 1s9hA1 VAL 427 HA -0.10 0.25 0.70 -0.75 4.13 4.23 1s9hA1 VAL 427 HB 0.06 -0.06 0.07 -0.04 2.12 2.15 1s9hA1 VAL 427 HG13 0.04 -0.01 -0.52 -0.04 0.97 0.44 1s9hA1 VAL 427 HG23 -0.01 0.05 -0.19 -0.04 0.95 0.76 1s9hA1 ILE 428 H -0.06 0.68 0.28 -0.55 8.25 8.60 1s9hA1 ILE 428 HA -0.05 0.11 0.70 -0.75 4.18 4.19 1s9hA1 ILE 428 HB -0.02 0.03 0.20 -0.04 1.89 2.05 1s9hA1 ILE 428 HG12 -0.09 0.10 0.02 -0.04 1.49 1.48 1s9hA1 ILE 428 HG13 -0.06 -0.00 0.00 -0.04 1.21 1.11 1s9hA1 ILE 428 HG23 -0.01 -0.04 -0.06 -0.04 0.93 0.78 1s9hA1 ILE 428 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.61 1s9hA1 ASP 429 H -0.01 0.71 0.22 -0.55 8.40 8.77 1s9hA1 ASP 429 HA 0.03 -0.01 0.86 -0.75 4.63 4.75 1s9hA1 ASP 429 HB2 0.03 -0.02 -0.09 -0.04 2.71 2.59 1s9hA1 ASP 429 HB3 0.01 0.07 0.13 -0.04 2.70 2.86 1s9hA1 GLY 430 H 0.02 0.15 -0.01 -0.55 8.43 8.05 1s9hA1 GLY 430 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 1s9hA1 GLY 430 HA3 0.01 0.09 0.65 -0.51 4.01 4.26 1s9hA1 ASN 431 H 0.01 0.19 0.18 -0.55 8.53 8.37 1s9hA1 ASN 431 HA 0.01 0.19 0.80 -0.75 4.76 5.01 1s9hA1 ASN 431 HB2 0.01 0.00 0.13 -0.04 2.88 2.98 1s9hA1 ASN 431 HB3 0.01 0.02 0.23 -0.04 2.79 3.00 1s9hA1 ASN 431 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 1s9hA1 ASN 431 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1s9hA1 SER 432 H 0.00 0.24 -0.49 -0.55 8.46 7.67 1s9hA1 SER 432 HA 0.01 0.15 0.68 -0.75 4.49 4.57 1s9hA1 SER 432 HB2 0.01 0.04 0.05 -0.04 3.95 4.02 1s9hA1 SER 432 HB3 0.01 0.04 -0.13 -0.04 3.93 3.81 1s9hA1 THR 433 H 0.01 0.22 0.15 -0.55 8.28 8.11 1s9hA1 THR 433 HA -0.07 0.24 0.94 -0.75 4.39 4.75 1s9hA1 THR 433 HB -0.14 0.05 -0.15 -0.04 4.32 4.04 1s9hA1 THR 433 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.03 1s9hA1 THR 434 H -0.18 0.62 0.27 -0.55 8.28 8.44 1s9hA1 THR 434 HA -0.03 0.22 1.03 -0.75 4.39 4.86 1s9hA1 THR 434 HB -0.06 0.04 0.05 -0.04 4.32 4.31 1s9hA1 THR 434 HG23 -0.06 -0.32 0.03 -0.04 1.22 0.83 1s9hA1 PHE 435 H 0.20 0.24 0.16 -0.55 8.34 8.39 1s9hA1 PHE 435 HA -0.02 0.29 0.80 -0.75 4.62 4.94 1s9hA1 PHE 435 HB2 -0.02 0.05 0.07 -0.04 3.15 3.20 1s9hA1 PHE 435 HB3 -0.02 0.02 0.14 -0.04 3.06 3.16 1s9hA1 PHE 435 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 1s9hA1 PHE 435 HE2 0.01 0.02 -0.11 -0.04 7.38 7.26 1s9hA1 PHE 435 HZ 0.01 0.02 -0.09 -0.04 7.32 7.23 1s9hA1 GLU 436 H -0.06 0.07 -0.15 -0.55 8.60 7.90 1s9hA1 GLU 436 HA -0.07 0.11 0.40 -0.75 4.29 3.97 1s9hA1 GLU 436 HB2 -0.13 0.01 0.10 -0.04 2.09 2.03 1s9hA1 GLU 436 HB3 -0.35 -0.03 0.02 -0.04 1.99 1.59 1s9hA1 GLU 436 HG2 -0.47 0.04 -0.22 -0.04 2.34 1.65 1s9hA1 GLU 436 HG3 -0.16 0.03 0.04 -0.04 2.34 2.21 1s9hA1 HIS 437 H -0.09 0.09 -0.43 -0.55 8.41 7.44 1s9hA1 HIS 437 HA -0.02 0.22 0.76 -0.75 4.63 4.85 1s9hA1 HIS 437 HB2 -0.05 0.08 -0.06 -0.04 3.26 3.20 1s9hA1 HIS 437 HB3 -0.03 0.03 0.06 -0.04 3.20 3.22 1s9hA1 HIS 437 HD2 -0.03 0.01 -0.09 -0.04 6.97 6.81 1s9hA1 HIS 437 HE1 0.00 0.04 -0.08 -0.04 7.75 7.67 1s9hA1 GLN 438 H 0.04 0.50 -0.31 -0.55 8.47 8.15 1s9hA1 GLN 438 HA -0.00 0.05 0.33 -0.75 4.36 3.98 1s9hA1 GLN 438 HB2 0.16 -0.06 0.15 -0.04 2.15 2.37 1s9hA1 GLN 438 HB3 0.05 0.06 0.14 -0.04 2.02 2.23 1s9hA1 GLN 438 HG2 -0.07 0.03 -0.34 -0.04 2.40 1.98 1s9hA1 GLN 438 HG3 0.02 -0.06 -0.00 -0.04 2.39 2.30 1s9hA1 GLN 438 HE21 0.06 0.01 -0.05 -0.04 6.97 6.95 1s9hA1 GLN 438 HE22 0.15 -0.06 -0.06 -0.04 7.69 7.67 1s9hA1 GLN 439 H -0.02 0.16 -0.14 -0.55 8.47 7.92 1s9hA1 GLN 439 HA -0.12 0.06 0.44 -0.75 4.36 3.99 1s9hA1 GLN 439 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.12 1s9hA1 GLN 439 HB3 -0.03 0.07 0.03 -0.04 2.02 2.05 1s9hA1 GLN 439 HG2 -0.03 0.00 -0.01 -0.04 2.40 2.32 1s9hA1 GLN 439 HG3 -0.05 0.04 -0.10 -0.04 2.39 2.24 1s9hA1 GLN 439 HE21 -0.06 -0.00 -0.02 -0.04 6.97 6.85 1s9hA1 GLN 439 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.58 1s9hA1 PRO 440 HA -0.02 0.10 0.42 -0.51 4.44 4.43 1s9hA1 PRO 440 HB2 0.03 0.06 0.02 -0.04 2.28 2.35 1s9hA1 PRO 440 HB3 0.02 0.04 0.04 -0.04 2.02 2.08 1s9hA1 PRO 440 HG2 0.06 0.03 0.06 -0.04 2.03 2.14 1s9hA1 PRO 440 HG3 0.01 0.03 0.01 -0.04 2.03 2.05 1s9hA1 PRO 440 HD2 0.02 0.13 -0.44 -0.04 3.68 3.35 1s9hA1 PRO 440 HD3 -0.01 -0.00 0.01 -0.04 3.65 3.61 1s9hA1 LEU 441 H -0.03 0.51 -0.24 -0.55 8.37 8.07 1s9hA1 LEU 441 HA -0.06 0.08 0.36 -0.75 4.35 3.98 1s9hA1 LEU 441 HB2 -0.08 0.05 0.07 -0.04 1.64 1.64 1s9hA1 LEU 441 HB3 -0.12 -0.05 -0.13 -0.04 1.64 1.30 1s9hA1 LEU 441 HG -0.02 0.06 -0.04 -0.04 1.64 1.61 1s9hA1 LEU 441 HD13 -0.09 -0.01 -0.12 -0.04 0.93 0.67 1s9hA1 LEU 441 HD23 -0.07 -0.00 -0.11 -0.04 0.89 0.67 1s9hA1 GLN 442 H -0.18 0.47 -0.16 -0.55 8.47 8.06 1s9hA1 GLN 442 HA -0.39 0.01 0.41 -0.75 4.36 3.63 1s9hA1 GLN 442 HB2 -0.37 0.09 0.20 -0.04 2.15 2.03 1s9hA1 GLN 442 HB3 -0.79 -0.05 0.01 -0.04 2.02 1.15 1s9hA1 GLN 442 HG2 -2.38 -0.03 0.00 -0.04 2.40 -0.05 1s9hA1 GLN 442 HG3 -0.48 -0.01 -0.00 -0.04 2.39 1.85 1s9hA1 GLN 442 HE21 -0.08 -0.04 -0.07 -0.04 6.97 6.74 1s9hA1 GLN 442 HE22 -0.13 -0.06 -0.06 -0.04 7.69 7.41 1s9hA1 ASP 443 H -0.10 0.35 -0.36 -0.55 8.40 7.74 1s9hA1 ASP 443 HA -0.05 0.00 0.41 -0.75 4.63 4.24 1s9hA1 ASP 443 HB2 -0.03 0.15 0.05 -0.04 2.71 2.84 1s9hA1 ASP 443 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.71 1s9hA1 ARG 444 H -0.03 0.27 -0.60 -0.55 8.46 7.54 1s9hA1 ARG 444 HA 0.02 0.23 0.75 -0.75 4.34 4.59 1s9hA1 ARG 444 HB2 0.01 -0.05 -0.01 -0.04 1.90 1.80 1s9hA1 ARG 444 HB3 0.04 0.16 0.07 -0.04 1.80 2.04 1s9hA1 ARG 444 HG2 0.03 0.08 -0.00 -0.04 1.67 1.74 1s9hA1 ARG 444 HG3 0.00 -0.06 -0.19 -0.04 1.67 1.39 1s9hA1 ARG 444 HD2 0.00 -0.11 -0.07 -0.04 3.22 3.00 1s9hA1 ARG 444 HD3 0.02 0.04 0.06 -0.04 3.22 3.29 1s9hA1 MET 445 H 0.02 0.34 -0.24 -0.55 8.47 8.04 1s9hA1 MET 445 HA 0.08 0.39 1.09 -0.75 4.52 5.32 1s9hA1 MET 445 HB2 0.40 -0.07 -0.10 -0.04 2.15 2.34 1s9hA1 MET 445 HB3 0.25 -0.08 -0.12 -0.04 2.03 2.04 1s9hA1 MET 445 HG2 0.06 0.11 -0.34 -0.04 2.63 2.41 1s9hA1 MET 445 HG3 0.04 0.26 -0.23 -0.04 2.56 2.60 1s9hA1 MET 445 HE3 0.17 -0.01 -0.28 -0.04 2.10 1.95 1s9hA1 PHE 446 H 0.18 0.45 0.33 -0.55 8.34 8.75 1s9hA1 PHE 446 HA -0.18 0.33 0.91 -0.75 4.62 4.92 1s9hA1 PHE 446 HB2 -0.13 -0.05 0.26 -0.04 3.15 3.18 1s9hA1 PHE 446 HB3 -0.32 -0.06 0.04 -0.04 3.06 2.68 1s9hA1 PHE 446 HD2 -0.14 0.06 -0.04 -0.04 7.28 7.12 1s9hA1 PHE 446 HE2 -0.24 0.08 -0.04 -0.04 7.38 7.14 1s9hA1 PHE 446 HZ -1.70 -0.05 -0.08 -0.04 7.32 5.45 1s9hA1 LYS 447 H -0.48 0.93 0.36 -0.55 8.42 8.68 1s9hA1 LYS 447 HA -0.15 0.20 1.22 -0.75 4.32 4.84 1s9hA1 LYS 447 HB2 -0.82 -0.04 -0.05 -0.04 1.87 0.93 1s9hA1 LYS 447 HB3 -1.17 -0.04 0.05 -0.04 1.79 0.58 1s9hA1 LYS 447 HG2 -0.53 0.01 -0.30 -0.04 1.46 0.60 1s9hA1 LYS 447 HG3 -0.89 0.03 0.06 -0.04 1.46 0.62 1s9hA1 LYS 447 HD2 -0.93 -0.04 -0.08 -0.04 1.69 0.59 1s9hA1 LYS 447 HD3 -0.83 -0.04 -0.10 -0.04 1.68 0.67 1s9hA1 LYS 447 HE2 -0.63 0.05 -0.11 -0.04 2.99 2.26 1s9hA1 LYS 447 HE3 -2.01 -0.02 -0.06 -0.04 2.99 0.87 1s9hA1 PHE 448 H -0.06 0.66 0.48 -0.55 8.34 8.86 1s9hA1 PHE 448 HA -0.14 0.16 0.94 -0.75 4.62 4.84 1s9hA1 PHE 448 HB2 -0.16 0.01 0.17 -0.04 3.15 3.13 1s9hA1 PHE 448 HB3 -0.25 0.01 -0.01 -0.04 3.06 2.76 1s9hA1 PHE 448 HD2 -0.83 0.05 -0.05 -0.04 7.28 6.40 1s9hA1 PHE 448 HE2 -0.43 -0.01 -0.06 -0.04 7.38 6.83 1s9hA1 PHE 448 HZ -0.16 0.01 -0.00 -0.04 7.32 7.13 1s9hA1 GLU 449 H 0.41 0.28 0.18 -0.55 8.60 8.92 1s9hA1 GLU 449 HA 0.10 0.24 0.99 -0.75 4.29 4.86 1s9hA1 GLU 449 HB2 0.10 -0.03 -0.05 -0.04 2.09 2.07 1s9hA1 GLU 449 HB3 0.13 0.04 0.15 -0.04 1.99 2.28 1s9hA1 GLU 449 HG2 0.05 0.02 -0.19 -0.04 2.34 2.18 1s9hA1 GLU 449 HG3 0.22 -0.03 -0.04 -0.04 2.34 2.45 1s9hA1 LEU 450 H -0.03 0.77 0.35 -0.55 8.37 8.92 1s9hA1 LEU 450 HA 0.04 0.16 1.03 -0.75 4.35 4.84 1s9hA1 LEU 450 HB2 -0.06 -0.09 0.04 -0.04 1.64 1.49 1s9hA1 LEU 450 HB3 -0.05 0.09 0.03 -0.04 1.64 1.66 1s9hA1 LEU 450 HG 0.00 0.02 -0.23 -0.04 1.64 1.39 1s9hA1 LEU 450 HD13 -0.09 -0.02 -0.19 -0.04 0.93 0.60 1s9hA1 LEU 450 HD23 0.05 0.07 -0.34 -0.04 0.89 0.63 1s9hA1 THR 451 H -0.03 0.13 0.19 -0.55 8.28 8.02 1s9hA1 THR 451 HA -0.08 0.18 1.08 -0.75 4.39 4.82 1s9hA1 THR 451 HB -0.05 -0.04 0.05 -0.04 4.32 4.24 1s9hA1 THR 451 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.98 1s9hA1 ARG 452 H -0.06 0.07 0.12 -0.55 8.46 8.04 1s9hA1 ARG 452 HA -0.07 0.02 0.48 -0.75 4.34 4.02 1s9hA1 ARG 452 HB2 -0.09 -0.01 0.06 -0.04 1.90 1.83 1s9hA1 ARG 452 HB3 -0.08 0.08 -0.03 -0.04 1.80 1.73 1s9hA1 ARG 452 HG2 -0.05 -0.06 0.02 -0.04 1.67 1.54 1s9hA1 ARG 452 HG3 -0.05 -0.02 0.00 -0.04 1.67 1.56 1s9hA1 ARG 452 HD2 -0.04 0.18 0.08 -0.04 3.22 3.40 1s9hA1 ARG 452 HD3 -0.05 -0.06 -0.05 -0.04 3.22 3.02 1s9hA1 ARG 453 H -0.07 0.00 0.23 -0.55 8.46 8.06 1s9hA1 ARG 453 HA -0.11 -0.01 0.32 -0.75 4.34 3.79 1s9hA1 ARG 453 HB2 -0.07 0.03 0.11 -0.04 1.90 1.92 1s9hA1 ARG 453 HB3 -0.08 -0.08 -0.00 -0.04 1.80 1.60 1s9hA1 ARG 453 HG2 -0.06 -0.07 0.03 -0.04 1.67 1.54 1s9hA1 ARG 453 HG3 -0.07 0.06 0.04 -0.04 1.67 1.66 1s9hA1 ARG 453 HD2 -0.05 -0.01 0.07 -0.04 3.22 3.19 1s9hA1 ARG 453 HD3 -0.04 -0.01 0.07 -0.04 3.22 3.19 1s9hA1 LEU 454 H -0.17 0.36 0.29 -0.55 8.37 8.31 1s9hA1 LEU 454 HA -0.20 0.15 0.61 -0.75 4.35 4.15 1s9hA1 LEU 454 HB2 -0.27 -0.10 0.12 -0.04 1.64 1.35 1s9hA1 LEU 454 HB3 -0.59 0.00 0.02 -0.04 1.64 1.04 1s9hA1 LEU 454 HG -0.28 0.10 0.08 -0.04 1.64 1.50 1s9hA1 LEU 454 HD13 -0.65 -0.02 -0.15 -0.04 0.93 0.07 1s9hA1 LEU 454 HD23 -0.48 -0.00 -0.11 -0.04 0.89 0.26 1s9hA1 ASP 455 H -0.15 -0.00 0.09 -0.55 8.40 7.79 1s9hA1 ASP 455 HA -0.24 -0.08 0.36 -0.75 4.63 3.92 1s9hA1 ASP 455 HB2 -0.04 0.41 0.03 -0.04 2.71 3.06 1s9hA1 ASP 455 HB3 -0.06 -0.03 0.12 -0.04 2.70 2.69 1s9hA1 HIS 456 H -0.37 0.07 0.14 -0.55 8.41 7.71 1s9hA1 HIS 456 HA 0.05 -0.05 0.39 -0.75 4.63 4.27 1s9hA1 HIS 456 HB2 0.02 0.06 0.07 -0.04 3.26 3.37 1s9hA1 HIS 456 HB3 0.02 0.00 0.09 -0.04 3.20 3.27 1s9hA1 HIS 456 HD2 0.01 0.04 0.05 -0.04 6.97 7.03 1s9hA1 HIS 456 HE1 0.02 0.02 0.00 -0.04 7.75 7.75 1s9hA1 ASP 457 H 0.15 0.06 0.15 -0.55 8.40 8.21 1s9hA1 ASP 457 HA 0.06 -0.01 0.32 -0.75 4.63 4.25 1s9hA1 ASP 457 HB2 0.04 -0.04 0.12 -0.04 2.71 2.79 1s9hA1 ASP 457 HB3 0.07 -0.04 -0.18 -0.04 2.70 2.51 1s9hA1 PHE 458 H 0.20 0.30 -0.30 -0.55 8.34 7.98 1s9hA1 PHE 458 HA -0.01 0.08 0.42 -0.75 4.62 4.36 1s9hA1 PHE 458 HB2 -0.02 0.20 0.00 -0.04 3.15 3.29 1s9hA1 PHE 458 HB3 -0.02 -0.08 0.00 -0.04 3.06 2.92 1s9hA1 PHE 458 HD2 -0.03 0.10 -0.07 -0.04 7.28 7.24 1s9hA1 PHE 458 HE2 -0.06 -0.03 -0.02 -0.04 7.38 7.23 1s9hA1 PHE 458 HZ -0.06 -0.06 0.07 -0.04 7.32 7.22 1s9hA1 GLY 459 H 0.15 -0.13 -0.15 -0.55 8.43 7.75 1s9hA1 GLY 459 HA2 0.04 -0.07 0.24 -0.51 4.01 3.72 1s9hA1 GLY 459 HA3 -0.05 0.22 0.46 -0.51 4.01 4.13 1s9hA1 LYS 460 H 0.01 0.12 0.10 -0.55 8.42 8.10 1s9hA1 LYS 460 HA 0.06 0.09 0.71 -0.75 4.32 4.41 1s9hA1 LYS 460 HB2 0.02 -0.03 0.07 -0.04 1.87 1.90 1s9hA1 LYS 460 HB3 0.02 0.16 0.00 -0.04 1.79 1.93 1s9hA1 LYS 460 HG2 0.05 0.02 -0.04 -0.04 1.46 1.44 1s9hA1 LYS 460 HG3 0.06 -0.13 -0.10 -0.04 1.46 1.24 1s9hA1 LYS 460 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.68 1s9hA1 LYS 460 HD3 0.05 0.06 -0.02 -0.04 1.68 1.73 1s9hA1 LYS 460 HE2 0.07 -0.01 -0.05 -0.04 2.99 2.96 1s9hA1 LYS 460 HE3 0.06 -0.05 -0.04 -0.04 2.99 2.92 1s9hA1 VAL 461 H 0.01 0.12 0.08 -0.55 8.24 7.90 1s9hA1 VAL 461 HA -0.05 0.00 0.47 -0.75 4.13 3.79 1s9hA1 VAL 461 HB -0.07 -0.12 -0.02 -0.04 2.12 1.88 1s9hA1 VAL 461 HG13 -0.03 0.04 -0.11 -0.04 0.97 0.83 1s9hA1 VAL 461 HG23 -0.07 0.03 -0.21 -0.04 0.95 0.65 1s9hA1 THR 462 H -0.03 0.01 0.20 -0.55 8.28 7.91 1s9hA1 THR 462 HA 0.01 0.31 0.82 -0.75 4.39 4.77 1s9hA1 THR 462 HB 0.01 0.02 0.19 -0.04 4.32 4.49 1s9hA1 THR 462 HG23 -0.02 0.05 0.04 -0.04 1.22 1.25 1s9hA1 LYS 463 H 0.03 0.23 0.17 -0.55 8.42 8.30 1s9hA1 LYS 463 HA 0.05 0.21 0.44 -0.75 4.32 4.26 1s9hA1 LYS 463 HB2 0.04 -0.03 0.10 -0.04 1.87 1.93 1s9hA1 LYS 463 HB3 0.05 0.19 0.09 -0.04 1.79 2.07 1s9hA1 LYS 463 HG2 0.04 -0.14 0.11 -0.04 1.46 1.43 1s9hA1 LYS 463 HG3 0.05 0.14 -0.02 -0.04 1.46 1.58 1s9hA1 LYS 463 HD2 0.08 0.14 -0.26 -0.04 1.69 1.61 1s9hA1 LYS 463 HD3 0.05 -0.06 -0.03 -0.04 1.68 1.59 1s9hA1 LYS 463 HE2 0.14 0.02 -0.05 -0.04 2.99 3.06 1s9hA1 LYS 463 HE3 0.13 0.07 -0.00 -0.04 2.99 3.14 1s9hA1 GLN 464 H 0.03 0.06 -0.10 -0.55 8.47 7.92 1s9hA1 GLN 464 HA 0.05 0.20 0.44 -0.75 4.36 4.30 1s9hA1 GLN 464 HB2 0.03 0.07 0.11 -0.04 2.15 2.31 1s9hA1 GLN 464 HB3 0.02 -0.07 0.05 -0.04 2.02 1.97 1s9hA1 GLN 464 HG2 0.02 0.02 -0.01 -0.04 2.40 2.39 1s9hA1 GLN 464 HG3 0.03 -0.04 -0.15 -0.04 2.39 2.19 1s9hA1 GLN 464 HE21 0.04 0.07 0.02 -0.04 6.97 7.06 1s9hA1 GLN 464 HE22 0.03 -0.02 0.03 -0.04 7.69 7.69 1s9hA1 GLU 465 H 0.02 0.02 -0.35 -0.55 8.60 7.73 1s9hA1 GLU 465 HA 0.02 0.05 0.47 -0.75 4.29 4.07 1s9hA1 GLU 465 HB2 -0.02 0.15 0.17 -0.04 2.09 2.34 1s9hA1 GLU 465 HB3 -0.04 -0.09 0.06 -0.04 1.99 1.88 1s9hA1 GLU 465 HG2 -0.04 0.06 0.08 -0.04 2.34 2.40 1s9hA1 GLU 465 HG3 -0.03 -0.01 0.10 -0.04 2.34 2.36 1s9hA1 VAL 466 H 0.06 0.36 -0.33 -0.55 8.24 7.79 1s9hA1 VAL 466 HA 0.15 -0.03 0.44 -0.75 4.13 3.93 1s9hA1 VAL 466 HB 0.11 0.23 0.21 -0.04 2.12 2.63 1s9hA1 VAL 466 HG13 0.28 0.03 -0.11 -0.04 0.97 1.13 1s9hA1 VAL 466 HG23 0.04 0.07 -0.27 -0.04 0.95 0.75 1s9hA1 LYS 467 H 0.12 0.51 -0.03 -0.55 8.42 8.47 1s9hA1 LYS 467 HA 0.19 0.48 0.49 -0.75 4.32 4.72 1s9hA1 LYS 467 HB2 0.09 -0.00 0.26 -0.04 1.87 2.17 1s9hA1 LYS 467 HB3 0.09 -0.15 0.04 -0.04 1.79 1.73 1s9hA1 LYS 467 HG2 0.07 0.10 -0.07 -0.04 1.46 1.52 1s9hA1 LYS 467 HG3 0.09 0.07 0.08 -0.04 1.46 1.66 1s9hA1 LYS 467 HD2 0.06 -0.07 -0.09 -0.04 1.69 1.55 1s9hA1 LYS 467 HD3 0.05 -0.14 0.03 -0.04 1.68 1.58 1s9hA1 LYS 467 HE2 0.03 -0.08 0.00 -0.04 2.99 2.91 1s9hA1 LYS 467 HE3 0.04 -0.06 0.00 -0.04 2.99 2.92 1s9hA1 ASP 468 H 0.12 0.42 -0.16 -0.55 8.40 8.23 1s9hA1 ASP 468 HA 0.13 0.12 0.51 -0.75 4.63 4.64 1s9hA1 ASP 468 HB2 0.07 -0.02 0.12 -0.04 2.71 2.84 1s9hA1 ASP 468 HB3 0.07 -0.08 -0.01 -0.04 2.70 2.64 1s9hA1 PHE 469 H 0.25 0.50 -0.13 -0.55 8.34 8.41 1s9hA1 PHE 469 HA 0.08 -0.06 0.38 -0.75 4.62 4.26 1s9hA1 PHE 469 HB2 -0.09 -0.05 0.16 -0.04 3.15 3.14 1s9hA1 PHE 469 HB3 -0.10 0.21 0.18 -0.04 3.06 3.31 1s9hA1 PHE 469 HD2 -0.48 0.01 -0.08 -0.04 7.28 6.69 1s9hA1 PHE 469 HE2 -0.57 0.02 -0.11 -0.04 7.38 6.67 1s9hA1 PHE 469 HZ -0.34 0.01 -0.18 -0.04 7.32 6.77 1s9hA1 PHE 470 H 0.39 0.57 -0.13 -0.55 8.34 8.61 1s9hA1 PHE 470 HA -0.03 0.01 0.40 -0.75 4.62 4.25 1s9hA1 PHE 470 HB2 0.12 0.35 0.00 -0.04 3.15 3.58 1s9hA1 PHE 470 HB3 0.08 -0.03 -0.17 -0.04 3.06 2.90 1s9hA1 PHE 470 HD2 0.19 0.16 -0.04 -0.04 7.28 7.54 1s9hA1 PHE 470 HE2 0.37 0.06 -0.22 -0.04 7.38 7.55 1s9hA1 PHE 470 HZ 0.71 -0.01 -0.10 -0.04 7.32 7.88 1s9hA1 ARG 471 H 0.21 0.32 -0.29 -0.55 8.46 8.14 1s9hA1 ARG 471 HA 0.09 0.11 0.49 -0.75 4.34 4.27 1s9hA1 ARG 471 HB2 0.10 0.14 0.15 -0.04 1.90 2.25 1s9hA1 ARG 471 HB3 0.14 -0.02 0.22 -0.04 1.80 2.11 1s9hA1 ARG 471 HG2 0.07 0.24 -0.12 -0.04 1.67 1.83 1s9hA1 ARG 471 HG3 0.09 -0.17 -0.22 -0.04 1.67 1.33 1s9hA1 ARG 471 HD2 0.02 -0.12 0.09 -0.04 3.22 3.17 1s9hA1 ARG 471 HD3 0.03 0.28 -0.03 -0.04 3.22 3.46 1s9hA1 TRP 472 H 0.28 0.71 -0.02 -0.55 7.97 8.39 1s9hA1 TRP 472 HA 0.10 0.00 0.40 -0.75 4.62 4.37 1s9hA1 TRP 472 HB2 0.03 -0.02 0.08 -0.04 3.23 3.29 1s9hA1 TRP 472 HB3 -0.08 0.13 0.14 -0.04 3.23 3.38 1s9hA1 TRP 472 HD1 0.13 0.05 0.01 -0.04 7.22 7.37 1s9hA1 TRP 472 HE1 -0.32 -0.00 -0.01 -0.04 10.20 9.82 1s9hA1 TRP 472 HE3 -0.25 0.13 -0.15 -0.04 7.59 7.28 1s9hA1 TRP 472 HZ2 -0.06 -0.01 -0.03 -0.04 7.44 7.29 1s9hA1 TRP 472 HZ3 0.01 0.08 -0.38 -0.04 7.13 6.80 1s9hA1 TRP 472 HH2 0.13 -0.16 -0.11 -0.04 7.19 7.01 1s9hA1 ALA 473 H -0.01 0.57 -0.20 -0.55 8.40 8.21 1s9hA1 ALA 473 HA -0.34 -0.00 0.28 -0.75 4.34 3.52 1s9hA1 ALA 473 HB3 -0.28 0.02 -0.05 -0.04 1.41 1.06 1s9hA1 LYS 474 H -0.04 0.37 -0.47 -0.55 8.42 7.72 1s9hA1 LYS 474 HA -0.07 0.04 0.51 -0.75 4.32 4.04 1s9hA1 ASP 475 H -0.20 0.43 -0.15 -0.55 8.40 7.92 1s9hA1 ASP 475 HA -0.25 0.09 0.60 -0.75 4.63 4.31 1s9hA1 ASP 475 HB2 -0.44 0.03 0.11 -0.04 2.71 2.37 1s9hA1 ASP 475 HB3 -0.56 -0.08 0.12 -0.04 2.70 2.14 1s9hA1 HIS 476 H -0.35 0.28 -0.63 -0.55 8.41 7.17 1s9hA1 HIS 476 HA -0.23 0.12 0.70 -0.75 4.63 4.46 1s9hA1 HIS 476 HB2 -1.02 0.05 0.09 -0.04 3.26 2.34 1s9hA1 HIS 476 HB3 -0.46 -0.11 0.13 -0.04 3.20 2.72 1s9hA1 HIS 476 HD2 -0.16 -0.02 0.01 -0.04 6.97 6.76 1s9hA1 HIS 476 HE1 0.07 -0.03 -0.01 -0.04 7.75 7.74 1s9hA1 VAL 477 H -0.14 0.19 -0.18 -0.55 8.24 7.56 1s9hA1 VAL 477 HA -0.10 0.10 0.54 -0.75 4.13 3.91 1s9hA1 VAL 477 HB -0.05 -0.08 0.08 -0.04 2.12 2.03 1s9hA1 VAL 477 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 1s9hA1 VAL 477 HG23 -0.09 0.12 0.12 -0.04 0.95 1.06 1s9hA1 VAL 478 H -0.03 0.20 0.26 -0.55 8.24 8.11 1s9hA1 VAL 478 HA 0.02 0.15 0.89 -0.75 4.13 4.44 1s9hA1 VAL 478 HB 0.09 -0.06 0.08 -0.04 2.12 2.19 1s9hA1 VAL 478 HG13 0.02 0.03 -0.13 -0.04 0.97 0.86 1s9hA1 VAL 478 HG23 0.10 0.03 -0.10 -0.04 0.95 0.93 1s9hA1 GLU 479 H 0.07 0.07 0.12 -0.55 8.60 8.31 1s9hA1 GLU 479 HA 0.09 0.08 0.44 -0.75 4.29 4.14 1s9hA1 GLU 479 HB2 0.08 -0.05 0.14 -0.04 2.09 2.23 1s9hA1 GLU 479 HB3 0.11 -0.00 -0.09 -0.04 1.99 1.97 1s9hA1 GLU 479 HG2 0.07 -0.03 0.01 -0.04 2.34 2.35 1s9hA1 GLU 479 HG3 0.10 0.06 0.04 -0.04 2.34 2.50 1s9hA1 VAL 480 H 0.14 0.17 0.17 -0.55 8.24 8.18 1s9hA1 VAL 480 HA 0.01 0.15 0.91 -0.75 4.13 4.45 1s9hA1 VAL 480 HB 0.13 -0.00 0.01 -0.04 2.12 2.22 1s9hA1 VAL 480 HG13 -0.37 -0.00 -0.21 -0.04 0.97 0.35 1s9hA1 VAL 480 HG23 -0.15 0.06 -0.20 -0.04 0.95 0.62 1s9hA1 GLU 481 H 0.29 0.14 0.13 -0.55 8.60 8.61 1s9hA1 GLU 481 HA 0.15 0.08 0.62 -0.75 4.29 4.38 1s9hA1 HIS 482 H 0.21 0.14 0.13 -0.55 8.41 8.35 1s9hA1 HIS 482 HA -0.03 0.14 0.42 -0.75 4.63 4.40 1s9hA1 HIS 482 HB2 0.09 0.00 0.16 -0.04 3.26 3.47 1s9hA1 HIS 482 HB3 0.04 -0.07 0.26 -0.04 3.20 3.39 1s9hA1 HIS 482 HD2 0.21 -0.04 0.03 -0.04 6.97 7.12 1s9hA1 HIS 482 HE1 -0.05 0.09 0.02 -0.04 7.75 7.76 1s9hA1 GLU 483 H 0.04 0.53 0.27 -0.55 8.60 8.89 1s9hA1 GLU 483 HA 0.08 0.14 0.81 -0.75 4.29 4.56 1s9hA1 PHE 484 H 0.15 0.04 0.14 -0.55 8.34 8.12 1s9hA1 PHE 484 HA -0.21 0.46 0.55 -0.75 4.62 4.67 1s9hA1 PHE 484 HB2 -0.12 0.13 0.14 -0.04 3.15 3.26 1s9hA1 PHE 484 HB3 -0.14 -0.16 0.19 -0.04 3.06 2.91 1s9hA1 PHE 484 HD2 -0.45 0.14 -0.00 -0.04 7.28 6.92 1s9hA1 PHE 484 HE2 -0.22 -0.03 -0.09 -0.04 7.38 6.99 1s9hA1 PHE 484 HZ -0.01 -0.09 -0.08 -0.04 7.32 7.10 1s9hA1 TYR 485 H 0.12 0.01 0.02 -0.55 8.29 7.89 1s9hA1 TYR 485 HA -0.44 0.09 0.64 -0.75 4.56 4.10 1s9hA1 TYR 485 HB2 -0.04 -0.07 0.07 -0.04 3.06 2.98 1s9hA1 TYR 485 HB3 -0.11 0.11 -0.05 -0.04 2.98 2.89 1s9hA1 TYR 485 HD2 -0.05 0.03 0.01 -0.04 7.15 7.10 1s9hA1 TYR 485 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.80 1s9hA1 VAL 486 H -0.22 0.46 0.35 -0.55 8.24 8.28 1s9hA1 VAL 486 HA 0.03 0.06 0.60 -0.75 4.13 4.07 1s9hA1 VAL 486 HB -0.46 -0.01 0.21 -0.04 2.12 1.81 1s9hA1 VAL 486 HG13 0.03 0.04 0.01 -0.04 0.97 1.00 1s9hA1 VAL 486 HG23 -0.96 0.03 0.00 -0.04 0.95 -0.01 1s9hA1 LYS 487 H 0.14 0.07 0.19 -0.55 8.42 8.27 1s9hA1 LYS 487 HA 0.00 0.10 0.52 -0.75 4.32 4.18 1s9hA1 LYS 487 HB2 -0.09 -0.14 0.18 -0.04 1.87 1.78 1s9hA1 LYS 487 HB3 -0.03 0.06 0.13 -0.04 1.79 1.92 1s9hA1 LYS 487 HG2 -0.44 0.02 0.07 -0.04 1.46 1.06 1s9hA1 LYS 487 HG3 -0.36 -0.00 -0.21 -0.04 1.46 0.85 1s9hA1 LYS 487 HD2 -0.16 -0.04 0.02 -0.04 1.69 1.47 1s9hA1 LYS 487 HD3 -0.15 0.03 0.04 -0.04 1.68 1.56 1s9hA1 LYS 487 HE2 -1.09 0.04 -0.02 -0.04 2.99 1.88 1s9hA1 LYS 487 HE3 -0.43 -0.03 -0.08 -0.04 2.99 2.40 1s9hA1 LYS 488 H -0.09 0.01 0.23 -0.55 8.42 8.02 1s9hA1 LYS 488 HA -0.07 0.17 1.07 -0.75 4.32 4.72 1s9hA1 LYS 488 HB2 -0.16 -0.15 0.11 -0.04 1.87 1.63 1s9hA1 LYS 488 HB3 -0.25 0.42 0.28 -0.04 1.79 2.21 1s9hA1 LYS 488 HG2 -0.74 0.06 -0.21 -0.04 1.46 0.54 1s9hA1 LYS 488 HG3 -0.23 -0.09 -0.04 -0.04 1.46 1.06 1s9hA1 LYS 488 HD2 -0.26 -0.12 0.05 -0.04 1.69 1.33 1s9hA1 LYS 488 HD3 -0.50 0.14 0.07 -0.04 1.68 1.35 1s9hA1 LYS 488 HE2 -0.96 0.00 0.03 -0.04 2.99 2.02 1s9hA1 LYS 488 HE3 -0.22 -0.10 0.03 -0.04 2.99 2.66 1s9hA1 GLY 489 H -0.11 -0.12 0.09 -0.55 8.43 7.73 1s9hA1 GLY 489 HA2 -0.07 0.07 0.34 -0.51 4.01 3.84 1s9hA1 GLY 489 HA3 -0.10 -0.05 0.33 -0.51 4.01 3.69 1s9hA1 GLY 490 H -0.04 0.04 0.07 -0.55 8.43 7.95 1s9hA1 GLY 490 HA2 -0.01 0.02 0.18 -0.51 4.01 3.69 1s9hA1 GLY 490 HA3 -0.01 0.21 0.65 -0.51 4.01 4.34