============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 17 0.840 -14.705 66.988 14.760 -99.200 -91.000 PHE 24 1.000 -13.616 68.849 9.294 -99.200 -91.000 TRP 34 1.040 -23.245 59.693 11.008 -99.200 -91.000 TRP6 34 1.020 -21.851 61.438 11.785 -99.200 -91.000 TYR 37 0.840 -37.620 56.848 18.264 -99.200 -91.000 TYR 52 0.840 -17.053 62.680 10.330 -99.200 -91.000 TYR 60 0.840 -8.435 65.915 8.813 -99.200 -91.000 PHE 69 1.000 9.650 73.908 8.317 -99.200 -91.000 TYR 84 0.840 5.190 69.077 18.933 -99.200 -91.000 TRP 86 1.040 -2.025 66.586 16.989 -99.200 -91.000 TRP6 86 1.020 -3.771 66.028 15.492 -99.200 -91.000 PHE 107 1.000 -20.762 70.009 18.018 -99.200 -91.000 HIS 121 0.900 -1.449 73.968 18.628 -99.200 -91.000 TYR 128 0.840 9.513 77.172 12.663 -99.200 -91.000 HIS 137 0.900 22.549 78.139 8.313 -99.200 -91.000 TRP 139 1.040 17.739 79.471 8.979 -99.200 -91.000 TRP6 139 1.020 18.251 77.693 7.507 -99.200 -91.000 TYR 140 0.840 14.469 79.650 18.848 -99.200 -91.000 TYR 141 0.840 12.596 80.963 10.938 -99.200 -91.000 PHE 166 1.000 12.840 63.714 14.794 -99.200 -91.000 TYR 167 0.840 8.357 66.545 21.932 -99.200 -91.000 TRP 169 1.040 12.833 64.171 24.185 -99.200 -91.000 TRP6 169 1.020 13.733 62.973 26.012 -99.200 -91.000 TYR 185 0.840 29.045 57.862 21.070 -99.200 -91.000 TYR 191 0.840 24.972 75.142 27.509 -99.200 -91.000 TRP 192 1.040 20.986 65.292 25.704 -99.200 -91.000 TRP6 192 1.020 21.351 64.949 23.394 -99.200 -91.000 TRP 197 1.040 10.023 59.406 21.574 -99.200 -91.000 TRP6 197 1.020 10.097 60.965 23.347 -99.200 -91.000 HIS 203 0.900 26.010 67.046 20.878 -99.200 -91.000 TRP 207 1.040 33.313 66.309 19.048 -99.200 -91.000 TRP6 207 1.020 31.760 66.663 20.797 -99.200 -91.000 TYR 211 0.840 30.473 73.443 14.494 -99.200 -91.000 TRP 216 1.040 26.903 66.031 5.476 -99.200 -91.000 TRP6 216 1.020 25.945 64.074 4.560 -99.200 -91.000 HIS 222 0.900 29.077 58.497 17.186 -99.200 -91.000 PHE 236 1.000 20.297 74.322 27.903 -99.200 -91.000 PHE 248 1.000 13.721 71.059 6.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zatA1 LYS 217 HA 0.01 0.03 0.16 -0.75 4.32 3.78 1zatA1 LYS 217 HB2 0.05 0.01 0.07 -0.04 1.87 1.96 1zatA1 LYS 217 HB3 0.03 -0.23 0.20 -0.04 1.79 1.75 1zatA1 LYS 217 HG2 0.02 0.02 0.07 -0.04 1.46 1.53 1zatA1 LYS 217 HG3 0.02 0.03 0.07 -0.04 1.46 1.54 1zatA1 LYS 217 HD2 0.05 0.02 0.05 -0.04 1.69 1.77 1zatA1 LYS 217 HD3 0.03 0.00 0.05 -0.04 1.68 1.72 1zatA1 LYS 217 HE2 0.02 0.00 0.03 -0.04 2.99 3.00 1zatA1 LYS 217 HE3 0.03 0.00 0.03 -0.04 2.99 3.00 1zatA1 GLU 218 H 0.02 0.19 0.11 -0.55 8.60 8.38 1zatA1 GLU 218 HA 0.01 0.26 1.04 -0.75 4.29 4.84 1zatA1 GLU 218 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 1zatA1 GLU 218 HB3 0.01 -0.00 0.24 -0.04 1.99 2.20 1zatA1 GLU 218 HG2 0.01 0.04 -0.03 -0.04 2.34 2.31 1zatA1 GLU 218 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 1zatA1 GLN 219 H 0.05 0.25 -0.27 -0.55 8.47 7.96 1zatA1 GLN 219 HA 0.05 0.11 0.49 -0.75 4.36 4.26 1zatA1 GLN 219 HB2 0.15 0.08 -0.02 -0.04 2.15 2.32 1zatA1 GLN 219 HB3 0.13 0.00 0.13 -0.04 2.02 2.24 1zatA1 GLN 219 HG2 0.05 0.01 0.07 -0.04 2.40 2.49 1zatA1 GLN 219 HG3 0.07 -0.09 0.06 -0.04 2.39 2.39 1zatA1 GLN 219 HE21 0.14 0.55 0.14 -0.04 6.97 7.77 1zatA1 GLN 219 HE22 0.26 -0.09 -0.01 -0.04 7.69 7.80 1zatA1 LEU 220 H 0.03 0.07 -0.75 -0.55 8.37 7.18 1zatA1 LEU 220 HA 0.02 0.10 0.42 -0.75 4.35 4.14 1zatA1 LEU 220 HB2 0.01 0.07 0.12 -0.04 1.64 1.79 1zatA1 LEU 220 HB3 0.00 0.03 -0.11 -0.04 1.64 1.52 1zatA1 LEU 220 HG -0.02 0.05 -0.00 -0.04 1.64 1.63 1zatA1 LEU 220 HD13 -0.01 0.02 0.01 -0.04 0.93 0.90 1zatA1 LEU 220 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1zatA1 ALA 221 H 0.02 0.25 -0.08 -0.55 8.40 8.04 1zatA1 ALA 221 HA 0.01 0.05 0.38 -0.75 4.34 4.03 1zatA1 ALA 221 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 1zatA1 SER 222 H 0.03 0.12 -0.54 -0.55 8.46 7.53 1zatA1 SER 222 HA 0.02 0.10 0.42 -0.75 4.49 4.28 1zatA1 SER 222 HB2 0.03 -0.03 0.12 -0.04 3.95 4.03 1zatA1 SER 222 HB3 0.05 0.24 0.25 -0.04 3.93 4.43 1zatA1 MET 223 H 0.05 0.57 0.08 -0.55 8.47 8.62 1zatA1 MET 223 HA 0.05 0.03 0.39 -0.75 4.52 4.24 1zatA1 MET 223 HB2 0.04 0.02 0.14 -0.04 2.15 2.32 1zatA1 MET 223 HB3 0.05 -0.00 0.06 -0.04 2.03 2.09 1zatA1 MET 223 HG2 0.11 -0.02 0.10 -0.04 2.63 2.78 1zatA1 MET 223 HG3 0.10 0.22 0.16 -0.04 2.56 3.00 1zatA1 MET 223 HE3 0.14 0.05 -0.08 -0.04 2.10 2.16 1zatA1 ASN 224 H 0.02 0.59 -0.40 -0.55 8.53 8.20 1zatA1 ASN 224 HA 0.01 0.02 0.47 -0.75 4.76 4.50 1zatA1 ASN 224 HB2 0.01 0.10 0.12 -0.04 2.88 3.07 1zatA1 ASN 224 HB3 0.00 -0.04 -0.04 -0.04 2.79 2.68 1zatA1 ASN 224 HD21 0.00 -0.08 -0.08 -0.04 7.03 6.83 1zatA1 ASN 224 HD22 0.01 0.26 -0.24 -0.04 7.74 7.72 1zatA1 ALA 225 H 0.02 0.44 -0.16 -0.55 8.40 8.16 1zatA1 ALA 225 HA 0.01 -0.01 0.50 -0.75 4.34 4.09 1zatA1 ALA 225 HB3 0.02 0.06 0.21 -0.04 1.41 1.66 1zatA1 ILE 226 H 0.03 0.51 -0.02 -0.55 8.25 8.22 1zatA1 ILE 226 HA 0.04 0.06 0.45 -0.75 4.18 3.99 1zatA1 ILE 226 HB 0.07 0.14 0.01 -0.04 1.89 2.07 1zatA1 ILE 226 HG12 0.05 0.10 -0.10 -0.04 1.49 1.50 1zatA1 ILE 226 HG13 0.05 -0.03 -0.58 -0.04 1.21 0.61 1zatA1 ILE 226 HG23 0.04 0.05 -0.00 -0.04 0.93 0.98 1zatA1 ILE 226 HD13 0.09 -0.03 -0.14 -0.04 0.88 0.76 1zatA1 ALA 227 H 0.01 0.26 -0.59 -0.55 8.40 7.54 1zatA1 ALA 227 HA -0.02 0.01 0.46 -0.75 4.34 4.04 1zatA1 ALA 227 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1zatA1 ASN 228 H -0.00 0.35 -0.37 -0.55 8.53 7.96 1zatA1 ASN 228 HA -0.03 0.07 0.73 -0.75 4.76 4.78 1zatA1 ASN 228 HB2 -0.00 0.16 0.12 -0.04 2.88 3.11 1zatA1 ASN 228 HB3 -0.01 -0.11 0.11 -0.04 2.79 2.73 1zatA1 ASN 228 HD21 -0.01 -0.14 -0.00 -0.04 7.03 6.83 1zatA1 ASN 228 HD22 -0.00 0.14 0.03 -0.04 7.74 7.86 1zatA1 VAL 229 H -0.00 0.16 -0.38 -0.55 8.24 7.47 1zatA1 VAL 229 HA -0.01 -0.03 0.25 -0.75 4.13 3.59 1zatA1 VAL 229 HB 0.05 0.06 0.01 -0.04 2.12 2.20 1zatA1 VAL 229 HG13 0.04 0.05 -0.06 -0.04 0.97 0.96 1zatA1 VAL 229 HG23 0.10 -0.04 -0.50 -0.04 0.95 0.46 1zatA1 LYS 230 H -0.07 0.08 0.11 -0.55 8.42 7.98 1zatA1 LYS 230 HA -0.11 0.16 0.75 -0.75 4.32 4.37 1zatA1 LYS 230 HB2 -0.10 -0.08 0.24 -0.04 1.87 1.88 1zatA1 LYS 230 HB3 -0.11 -0.02 0.03 -0.04 1.79 1.66 1zatA1 LYS 230 HG2 -0.06 0.01 -0.01 -0.04 1.46 1.36 1zatA1 LYS 230 HG3 -0.05 0.17 0.04 -0.04 1.46 1.57 1zatA1 LYS 230 HD2 -0.05 -0.04 0.05 -0.04 1.69 1.61 1zatA1 LYS 230 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.57 1zatA1 LYS 230 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 1zatA1 LYS 230 HE3 -0.03 0.07 0.03 -0.04 2.99 3.02 1zatA1 ALA 231 H -0.20 0.31 0.04 -0.55 8.40 8.00 1zatA1 ALA 231 HA -1.27 0.16 0.78 -0.75 4.34 3.26 1zatA1 ALA 231 HB3 -0.24 -0.00 0.02 -0.04 1.41 1.15 1zatA1 THR 232 H -0.66 0.82 0.40 -0.55 8.28 8.29 1zatA1 THR 232 HA -0.21 0.23 1.19 -0.75 4.39 4.84 1zatA1 THR 232 HB -0.21 0.02 0.20 -0.04 4.32 4.29 1zatA1 THR 232 HG23 -0.14 -0.01 -0.19 -0.04 1.22 0.84 1zatA1 TYR 233 H -0.37 0.59 0.37 -0.55 8.29 8.32 1zatA1 TYR 233 HA -0.18 0.22 0.98 -0.75 4.56 4.82 1zatA1 TYR 233 HB2 -1.07 0.02 0.08 -0.04 3.06 2.05 1zatA1 TYR 233 HB3 -0.65 0.00 -0.11 -0.04 2.98 2.17 1zatA1 TYR 233 HD2 0.12 0.07 -0.09 -0.04 7.15 7.20 1zatA1 TYR 233 HE2 0.28 -0.05 -0.17 -0.04 6.85 6.86 1zatA1 SER 234 H 0.02 0.74 0.31 -0.55 8.46 8.98 1zatA1 SER 234 HA -0.12 0.27 0.85 -0.75 4.49 4.74 1zatA1 SER 234 HB2 -0.07 -0.03 -0.16 -0.04 3.95 3.65 1zatA1 SER 234 HB3 -0.05 -0.06 -0.01 -0.04 3.93 3.77 1zatA1 ILE 235 H -0.12 0.77 0.16 -0.55 8.25 8.51 1zatA1 ILE 235 HA -0.16 0.27 1.08 -0.75 4.18 4.62 1zatA1 ILE 235 HB -0.27 0.04 0.03 -0.04 1.89 1.64 1zatA1 ILE 235 HG12 -0.11 0.03 -0.15 -0.04 1.49 1.23 1zatA1 ILE 235 HG13 -0.14 -0.07 -0.40 -0.04 1.21 0.57 1zatA1 ILE 235 HG23 0.09 -0.00 -0.11 -0.04 0.93 0.86 1zatA1 ILE 235 HD13 -0.10 -0.01 -0.09 -0.04 0.88 0.63 1zatA1 ASN 236 H -0.10 0.37 0.20 -0.55 8.53 8.45 1zatA1 ASN 236 HA 0.10 0.18 0.22 -0.75 4.76 4.51 1zatA1 ASN 236 HB2 0.44 -0.01 -0.05 -0.04 2.88 3.22 1zatA1 ASN 236 HB3 0.11 0.10 0.10 -0.04 2.79 3.06 1zatA1 ASN 236 HD21 0.03 -0.03 0.12 -0.04 7.03 7.12 1zatA1 ASN 236 HD22 0.09 0.09 0.09 -0.04 7.74 7.96 1zatA1 GLY 237 H -0.03 0.12 -0.68 -0.55 8.43 7.30 1zatA1 GLY 237 HA2 0.01 -0.01 0.11 -0.51 4.01 3.61 1zatA1 GLY 237 HA3 0.03 0.12 0.44 -0.51 4.01 4.09 1zatA1 GLU 238 H -0.03 0.70 -0.36 -0.55 8.60 8.36 1zatA1 GLU 238 HA 0.01 0.13 0.89 -0.75 4.29 4.57 1zatA1 GLU 238 HB2 -0.05 0.11 0.08 -0.04 2.09 2.19 1zatA1 GLU 238 HB3 0.06 -0.01 -0.06 -0.04 1.99 1.94 1zatA1 GLU 238 HG2 0.01 0.07 -0.12 -0.04 2.34 2.26 1zatA1 GLU 238 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.27 1zatA1 THR 239 H 0.03 0.18 0.19 -0.55 8.28 8.12 1zatA1 THR 239 HA -0.13 0.43 1.13 -0.75 4.39 5.07 1zatA1 THR 239 HB -0.01 -0.04 0.09 -0.04 4.32 4.33 1zatA1 THR 239 HG23 -0.05 -0.01 -0.15 -0.04 1.22 0.97 1zatA1 PHE 240 H -0.34 0.54 0.35 -0.55 8.34 8.33 1zatA1 PHE 240 HA 0.02 0.07 0.55 -0.75 4.62 4.51 1zatA1 PHE 240 HB2 0.06 0.00 0.11 -0.04 3.15 3.28 1zatA1 PHE 240 HB3 0.03 0.10 -0.17 -0.04 3.06 2.98 1zatA1 PHE 240 HD2 0.06 0.08 -0.47 -0.04 7.28 6.90 1zatA1 PHE 240 HE2 0.07 -0.01 -0.16 -0.04 7.38 7.24 1zatA1 PHE 240 HZ -0.02 -0.04 -0.10 -0.04 7.32 7.12 1zatA1 GLN 241 H 0.23 0.15 0.16 -0.55 8.47 8.46 1zatA1 GLN 241 HA 0.02 0.30 1.04 -0.75 4.36 4.97 1zatA1 GLN 241 HB2 0.05 -0.07 0.07 -0.04 2.15 2.16 1zatA1 GLN 241 HB3 0.02 0.06 -0.16 -0.04 2.02 1.90 1zatA1 GLN 241 HG2 -0.09 0.08 -0.20 -0.04 2.40 2.15 1zatA1 GLN 241 HG3 -0.05 -0.04 -0.17 -0.04 2.39 2.09 1zatA1 GLN 241 HE21 -0.03 -0.00 -0.04 -0.04 6.97 6.85 1zatA1 GLN 241 HE22 -0.04 -0.01 -0.09 -0.04 7.69 7.52 1zatA1 ILE 242 H 0.05 0.64 0.29 -0.55 8.25 8.69 1zatA1 ILE 242 HA 0.26 0.07 0.56 -0.75 4.18 4.31 1zatA1 ILE 242 HB -0.03 -0.01 0.16 -0.04 1.89 1.98 1zatA1 ILE 242 HG12 0.55 -0.01 -0.04 -0.04 1.49 1.94 1zatA1 ILE 242 HG13 0.27 0.08 -0.02 -0.04 1.21 1.50 1zatA1 ILE 242 HG23 -0.33 0.01 -0.11 -0.04 0.93 0.46 1zatA1 ILE 242 HD13 0.33 -0.02 -0.08 -0.04 0.88 1.07 1zatA1 PRO 243 HA -0.05 0.06 0.43 -0.51 4.44 4.38 1zatA1 PRO 243 HB2 -0.11 -0.16 0.10 -0.04 2.28 2.07 1zatA1 PRO 243 HB3 -0.05 0.03 0.13 -0.04 2.02 2.09 1zatA1 PRO 243 HG2 0.02 0.03 0.11 -0.04 2.03 2.15 1zatA1 PRO 243 HG3 0.02 0.11 0.13 -0.04 2.03 2.25 1zatA1 PRO 243 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 1zatA1 PRO 243 HD3 0.15 0.30 0.37 -0.04 3.65 4.43 1zatA1 SER 244 H -0.08 0.17 0.22 -0.55 8.46 8.22 1zatA1 SER 244 HA -0.14 0.22 0.47 -0.75 4.49 4.29 1zatA1 SER 244 HB2 -0.07 -0.10 0.12 -0.04 3.95 3.86 1zatA1 SER 244 HB3 -0.07 0.20 0.14 -0.04 3.93 4.15 1zatA1 SER 245 H -0.11 0.06 -0.17 -0.55 8.46 7.69 1zatA1 SER 245 HA -0.11 0.10 0.37 -0.75 4.49 4.10 1zatA1 SER 245 HB2 -0.08 0.04 0.03 -0.04 3.95 3.90 1zatA1 SER 245 HB3 -0.07 0.02 0.08 -0.04 3.93 3.92 1zatA1 ASP 246 H -0.30 0.25 -0.37 -0.55 8.40 7.43 1zatA1 ASP 246 HA -0.45 0.06 0.45 -0.75 4.63 3.93 1zatA1 ASP 246 HB2 -0.72 0.19 0.05 -0.04 2.71 2.20 1zatA1 ASP 246 HB3 -1.17 -0.03 -0.05 -0.04 2.70 1.41 1zatA1 ILE 247 H -0.57 0.39 -0.13 -0.55 8.25 7.39 1zatA1 ILE 247 HA -0.62 -0.03 0.38 -0.75 4.18 3.15 1zatA1 ILE 247 HB -0.21 0.16 0.22 -0.04 1.89 2.01 1zatA1 ILE 247 HG12 -0.19 -0.11 -0.02 -0.04 1.49 1.14 1zatA1 ILE 247 HG13 -0.44 0.00 -0.04 -0.04 1.21 0.69 1zatA1 ILE 247 HG23 -0.01 0.06 -0.10 -0.04 0.93 0.83 1zatA1 ILE 247 HD13 -0.08 0.01 -0.01 -0.04 0.88 0.75 1zatA1 MET 248 H -0.22 0.64 -0.07 -0.55 8.47 8.28 1zatA1 MET 248 HA -0.04 0.05 0.46 -0.75 4.52 4.24 1zatA1 MET 248 HB2 -0.09 0.03 0.10 -0.04 2.15 2.15 1zatA1 MET 248 HB3 -0.04 -0.04 0.07 -0.04 2.03 1.97 1zatA1 MET 248 HG2 -0.06 -0.01 0.07 -0.04 2.63 2.59 1zatA1 MET 248 HG3 -0.10 0.36 0.04 -0.04 2.56 2.81 1zatA1 MET 248 HE3 -0.06 -0.04 -0.14 -0.04 2.10 1.82 1zatA1 SER 249 H -0.21 0.35 -0.35 -0.55 8.46 7.70 1zatA1 SER 249 HA 0.03 0.09 0.55 -0.75 4.49 4.40 1zatA1 SER 249 HB2 0.07 -0.09 0.13 -0.04 3.95 4.01 1zatA1 SER 249 HB3 -0.03 -0.02 0.11 -0.04 3.93 3.95 1zatA1 TRP 250 H 0.03 0.34 -0.47 -0.55 7.97 7.31 1zatA1 TRP 250 HA 0.01 0.00 0.76 -0.75 4.62 4.64 1zatA1 TRP 250 HB2 -0.00 0.21 0.10 -0.04 3.23 3.50 1zatA1 TRP 250 HB3 0.01 -0.24 0.04 -0.04 3.23 3.00 1zatA1 TRP 250 HD1 0.01 0.02 -0.29 -0.04 7.22 6.92 1zatA1 TRP 250 HE1 0.02 -0.03 -0.12 -0.04 10.20 10.03 1zatA1 TRP 250 HE3 -0.03 0.04 -0.09 -0.04 7.59 7.47 1zatA1 TRP 250 HZ2 -0.32 -0.02 -0.07 -0.04 7.44 6.99 1zatA1 TRP 250 HZ3 -0.09 0.02 -0.11 -0.04 7.13 6.90 1zatA1 TRP 250 HH2 -0.98 -0.01 -0.08 -0.04 7.19 6.08 1zatA1 LEU 251 H 0.14 0.29 -0.10 -0.55 8.37 8.16 1zatA1 LEU 251 HA 0.13 0.09 0.57 -0.75 4.35 4.39 1zatA1 LEU 251 HB2 0.05 0.17 0.28 -0.04 1.64 2.10 1zatA1 LEU 251 HB3 0.07 -0.07 0.04 -0.04 1.64 1.64 1zatA1 LEU 251 HG 0.07 0.03 0.01 -0.04 1.64 1.72 1zatA1 LEU 251 HD13 0.03 0.01 0.03 -0.04 0.93 0.96 1zatA1 LEU 251 HD23 0.08 0.01 0.11 -0.04 0.89 1.05 1zatA1 THR 252 H 0.10 0.55 0.33 -0.55 8.28 8.71 1zatA1 THR 252 HA 0.10 0.21 0.79 -0.75 4.39 4.73 1zatA1 THR 252 HB 0.08 0.07 -0.18 -0.04 4.32 4.25 1zatA1 THR 252 HG23 0.04 0.00 -0.57 -0.04 1.22 0.65 1zatA1 TYR 253 H 0.14 0.22 0.05 -0.55 8.29 8.15 1zatA1 TYR 253 HA 0.02 0.27 0.69 -0.75 4.56 4.79 1zatA1 TYR 253 HB2 0.02 0.12 -0.23 -0.04 3.06 2.92 1zatA1 TYR 253 HB3 0.02 -0.03 -0.00 -0.04 2.98 2.92 1zatA1 TYR 253 HD2 0.01 -0.01 -0.27 -0.04 7.15 6.84 1zatA1 TYR 253 HE2 0.01 -0.05 -0.18 -0.04 6.85 6.59 1zatA1 ASN 254 H -0.33 0.66 0.19 -0.55 8.53 8.49 1zatA1 ASN 254 HA 0.00 0.05 0.49 -0.75 4.76 4.55 1zatA1 ASN 254 HB2 -0.01 -0.03 0.08 -0.04 2.88 2.88 1zatA1 ASN 254 HB3 0.03 0.15 0.05 -0.04 2.79 2.97 1zatA1 ASN 254 HD21 -0.03 -0.00 -0.10 -0.04 7.03 6.86 1zatA1 ASN 254 HD22 -0.02 0.01 -0.11 -0.04 7.74 7.57 1zatA1 ASP 255 H -0.03 0.18 0.16 -0.55 8.40 8.16 1zatA1 ASP 255 HA -0.03 0.05 0.34 -0.75 4.63 4.24 1zatA1 ASP 255 HB2 -0.08 0.22 -0.05 -0.04 2.71 2.76 1zatA1 ASP 255 HB3 -0.06 0.03 0.26 -0.04 2.70 2.90 1zatA1 GLY 256 H -0.12 0.02 -0.23 -0.55 8.43 7.56 1zatA1 GLY 256 HA2 0.02 0.00 0.20 -0.51 4.01 3.72 1zatA1 GLY 256 HA3 -0.02 0.07 0.32 -0.51 4.01 3.87 1zatA1 LYS 257 H -0.40 0.31 -0.79 -0.55 8.42 6.98 1zatA1 LYS 257 HA -0.18 0.14 0.97 -0.75 4.32 4.51 1zatA1 LYS 257 HB2 -0.15 0.01 -0.03 -0.04 1.87 1.67 1zatA1 LYS 257 HB3 -0.10 0.04 0.05 -0.04 1.79 1.74 1zatA1 LYS 257 HG2 -0.07 -0.04 -0.06 -0.04 1.46 1.24 1zatA1 LYS 257 HG3 -0.11 0.33 -0.17 -0.04 1.46 1.47 1zatA1 LYS 257 HD2 -0.08 -0.03 0.04 -0.04 1.69 1.58 1zatA1 LYS 257 HD3 -0.06 -0.03 0.00 -0.04 1.68 1.55 1zatA1 LYS 257 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.90 1zatA1 LYS 257 HE3 -0.05 0.07 0.08 -0.04 2.99 3.05 1zatA1 VAL 258 H -0.07 0.11 0.18 -0.55 8.24 7.92 1zatA1 VAL 258 HA 0.03 0.13 0.64 -0.75 4.13 4.17 1zatA1 VAL 258 HB 0.02 0.01 0.11 -0.04 2.12 2.22 1zatA1 VAL 258 HG13 0.08 0.02 0.01 -0.04 0.97 1.04 1zatA1 VAL 258 HG23 0.10 -0.01 0.12 -0.04 0.95 1.12 1zatA1 ASP 259 H 0.04 0.50 0.25 -0.55 8.40 8.64 1zatA1 ASP 259 HA 0.01 0.15 0.56 -0.75 4.63 4.59 1zatA1 ASP 259 HB2 -0.05 0.09 -0.49 -0.04 2.71 2.21 1zatA1 ASP 259 HB3 -0.01 -0.07 -0.19 -0.04 2.70 2.39 1zatA1 LEU 260 H 0.01 0.20 0.14 -0.55 8.37 8.17 1zatA1 LEU 260 HA 0.11 0.42 0.83 -0.75 4.35 4.96 1zatA1 LEU 260 HB2 0.01 -0.08 -0.00 -0.04 1.64 1.53 1zatA1 LEU 260 HB3 0.05 -0.01 -0.13 -0.04 1.64 1.52 1zatA1 LEU 260 HG 0.09 -0.03 -0.29 -0.04 1.64 1.37 1zatA1 LEU 260 HD13 0.18 -0.02 -0.08 -0.04 0.93 0.98 1zatA1 LEU 260 HD23 0.23 0.07 -0.15 -0.04 0.89 1.00 1zatA1 ASP 261 H 0.10 0.84 0.23 -0.55 8.40 9.01 1zatA1 ASP 261 HA -0.00 0.03 0.49 -0.75 4.63 4.39 1zatA1 ASP 261 HB2 0.07 0.22 0.16 -0.04 2.71 3.11 1zatA1 ASP 261 HB3 0.04 -0.00 0.31 -0.04 2.70 3.00 1zatA1 THR 262 H -0.05 0.31 0.36 -0.55 8.28 8.35 1zatA1 THR 262 HA -0.13 0.05 0.29 -0.75 4.39 3.85 1zatA1 THR 262 HB -0.05 -0.01 0.08 -0.04 4.32 4.30 1zatA1 THR 262 HG23 -0.06 0.00 -0.03 -0.04 1.22 1.10 1zatA1 GLU 263 H -0.06 0.08 -0.38 -0.55 8.60 7.69 1zatA1 GLU 263 HA -0.05 0.10 0.43 -0.75 4.29 4.01 1zatA1 GLU 263 HB2 -0.02 -0.00 0.07 -0.04 2.09 2.09 1zatA1 GLU 263 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 1zatA1 GLU 263 HG2 -0.02 0.00 -0.06 -0.04 2.34 2.22 1zatA1 GLU 263 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 1zatA1 GLN 264 H -0.11 0.22 -0.10 -0.55 8.47 7.93 1zatA1 GLN 264 HA -0.05 0.06 0.45 -0.75 4.36 4.07 1zatA1 GLN 264 HB2 -0.23 0.11 0.16 -0.04 2.15 2.16 1zatA1 GLN 264 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 1zatA1 GLN 264 HG2 0.09 -0.02 0.02 -0.04 2.40 2.46 1zatA1 GLN 264 HG3 0.03 -0.12 0.07 -0.04 2.39 2.33 1zatA1 GLN 264 HE21 0.15 0.29 0.14 -0.04 6.97 7.51 1zatA1 GLN 264 HE22 0.09 -0.17 0.09 -0.04 7.69 7.66 1zatA1 VAL 265 H -0.50 0.47 -0.14 -0.55 8.24 7.53 1zatA1 VAL 265 HA -1.27 0.08 0.39 -0.75 4.13 2.57 1zatA1 VAL 265 HB -0.32 0.03 0.03 -0.04 2.12 1.82 1zatA1 VAL 265 HG13 -0.31 -0.00 -0.07 -0.04 0.97 0.54 1zatA1 VAL 265 HG23 -0.74 0.06 -0.14 -0.04 0.95 0.09 1zatA1 ARG 266 H -0.18 0.54 -0.26 -0.55 8.46 8.01 1zatA1 ARG 266 HA -0.05 -0.03 0.38 -0.75 4.34 3.89 1zatA1 ARG 266 HB2 -0.07 0.06 0.13 -0.04 1.90 1.99 1zatA1 ARG 266 HB3 -0.06 0.15 0.13 -0.04 1.80 1.98 1zatA1 ARG 266 HG2 -0.02 0.01 -0.13 -0.04 1.67 1.48 1zatA1 ARG 266 HG3 -0.02 -0.09 0.01 -0.04 1.67 1.53 1zatA1 ARG 266 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.13 1zatA1 ARG 266 HD3 -0.02 0.03 -0.03 -0.04 3.22 3.16 1zatA1 GLN 267 H -0.07 0.39 -0.34 -0.55 8.47 7.91 1zatA1 GLN 267 HA -0.00 0.03 0.46 -0.75 4.36 4.09 1zatA1 GLN 267 HB2 0.01 0.05 0.12 -0.04 2.15 2.29 1zatA1 GLN 267 HB3 0.05 0.14 0.15 -0.04 2.02 2.32 1zatA1 GLN 267 HG2 0.05 0.00 -0.01 -0.04 2.40 2.40 1zatA1 GLN 267 HG3 0.06 -0.01 -0.14 -0.04 2.39 2.26 1zatA1 GLN 267 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1zatA1 GLN 267 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1zatA1 TYR 268 H 0.08 0.49 -0.16 -0.55 8.29 8.15 1zatA1 TYR 268 HA 0.10 0.04 0.39 -0.75 4.56 4.34 1zatA1 TYR 268 HB2 0.25 0.07 0.12 -0.04 3.06 3.46 1zatA1 TYR 268 HB3 -0.05 0.15 0.16 -0.04 2.98 3.21 1zatA1 TYR 268 HD2 0.32 0.00 -0.11 -0.04 7.15 7.33 1zatA1 TYR 268 HE2 0.36 0.00 -0.06 -0.04 6.85 7.12 1zatA1 VAL 269 H 0.09 0.54 -0.13 -0.55 8.24 8.19 1zatA1 VAL 269 HA 0.03 0.04 0.45 -0.75 4.13 3.89 1zatA1 VAL 269 HB 0.03 0.09 0.10 -0.04 2.12 2.30 1zatA1 VAL 269 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.87 1zatA1 VAL 269 HG23 0.16 0.04 -0.10 -0.04 0.95 1.01 1zatA1 THR 270 H -0.00 0.53 -0.26 -0.55 8.28 8.00 1zatA1 THR 270 HA -0.02 -0.04 0.47 -0.75 4.39 4.05 1zatA1 THR 270 HB -0.02 0.14 0.23 -0.04 4.32 4.64 1zatA1 THR 270 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.08 1zatA1 ASP 271 H -0.07 0.43 -0.38 -0.55 8.40 7.83 1zatA1 ASP 271 HA -0.11 0.05 0.55 -0.75 4.63 4.36 1zatA1 ASP 271 HB2 -0.19 0.15 0.17 -0.04 2.71 2.80 1zatA1 ASP 271 HB3 -0.17 -0.05 0.02 -0.04 2.70 2.47 1zatA1 LEU 272 H -0.18 0.41 -0.10 -0.55 8.37 7.96 1zatA1 LEU 272 HA -0.19 0.06 0.41 -0.75 4.35 3.87 1zatA1 LEU 272 HB2 -0.05 0.09 0.18 -0.04 1.64 1.82 1zatA1 LEU 272 HB3 0.06 -0.06 -0.01 -0.04 1.64 1.59 1zatA1 LEU 272 HG -0.42 0.24 0.04 -0.04 1.64 1.46 1zatA1 LEU 272 HD13 -0.25 -0.03 -0.07 -0.04 0.93 0.54 1zatA1 LEU 272 HD23 0.08 -0.00 -0.05 -0.04 0.89 0.88 1zatA1 GLY 273 H -0.04 0.53 -0.23 -0.55 8.43 8.14 1zatA1 GLY 273 HA2 0.08 -0.11 0.40 -0.51 4.01 3.87 1zatA1 GLY 273 HA3 0.01 0.08 0.34 -0.51 4.01 3.92 1zatA1 THR 274 H -0.09 0.41 -0.15 -0.55 8.28 7.90 1zatA1 THR 274 HA -0.08 0.03 0.39 -0.75 4.39 3.98 1zatA1 THR 274 HB -0.07 -0.02 0.14 -0.04 4.32 4.32 1zatA1 THR 274 HG23 -0.13 -0.01 0.08 -0.04 1.22 1.13 1zatA1 LYS 275 H -0.28 0.40 -0.31 -0.55 8.42 7.69 1zatA1 LYS 275 HA -0.27 0.11 0.64 -0.75 4.32 4.04 1zatA1 LYS 275 HB2 -0.99 0.02 0.13 -0.04 1.87 0.99 1zatA1 LYS 275 HB3 -0.84 -0.06 0.02 -0.04 1.79 0.88 1zatA1 LYS 275 HG2 -0.25 -0.04 -0.04 -0.04 1.46 1.09 1zatA1 LYS 275 HG3 -0.31 0.21 0.05 -0.04 1.46 1.37 1zatA1 LYS 275 HD2 -0.29 -0.01 -0.01 -0.04 1.69 1.34 1zatA1 LYS 275 HD3 -0.19 -0.05 -0.02 -0.04 1.68 1.37 1zatA1 LYS 275 HE2 -0.29 -0.02 -0.12 -0.04 2.99 2.52 1zatA1 LYS 275 HE3 -0.46 0.01 -0.07 -0.04 2.99 2.43 1zatA1 TYR 276 H -0.19 0.55 0.04 -0.55 8.29 8.14 1zatA1 TYR 276 HA -0.03 0.27 1.00 -0.75 4.56 5.04 1zatA1 TYR 276 HB2 0.19 -0.02 -0.01 -0.04 3.06 3.18 1zatA1 TYR 276 HB3 0.25 -0.07 -0.01 -0.04 2.98 3.11 1zatA1 TYR 276 HD2 0.04 0.02 -0.08 -0.04 7.15 7.09 1zatA1 TYR 276 HE2 -0.04 -0.02 -0.07 -0.04 6.85 6.67 1zatA1 ASN 277 H -0.01 0.48 0.15 -0.55 8.53 8.61 1zatA1 ASN 277 HA -0.46 -0.08 0.49 -0.75 4.76 3.96 1zatA1 ASN 277 HB2 -0.11 0.24 0.25 -0.04 2.88 3.22 1zatA1 ASN 277 HB3 -0.17 -0.17 0.19 -0.04 2.79 2.60 1zatA1 ASN 277 HD21 0.04 -0.07 0.13 -0.04 7.03 7.08 1zatA1 ASN 277 HD22 -0.02 0.08 0.01 -0.04 7.74 7.77 1zatA1 THR 278 H -1.75 0.10 0.36 -0.55 8.28 6.44 1zatA1 THR 278 HA -0.45 0.30 0.61 -0.75 4.39 4.11 1zatA1 THR 278 HB -0.53 0.07 0.27 -0.04 4.32 4.09 1zatA1 THR 278 HG23 -0.65 0.03 0.15 -0.04 1.22 0.71 1zatA1 SER 279 H -0.39 0.05 -0.42 -0.55 8.46 7.15 1zatA1 SER 279 HA -0.18 0.18 0.64 -0.75 4.49 4.38 1zatA1 SER 279 HB2 -0.07 0.02 0.01 -0.04 3.95 3.87 1zatA1 SER 279 HB3 -0.14 -0.04 -0.12 -0.04 3.93 3.59 1zatA1 THR 280 H -0.19 0.37 -0.20 -0.55 8.28 7.70 1zatA1 THR 280 HA -0.09 0.18 0.82 -0.75 4.39 4.54 1zatA1 THR 280 HB -0.07 -0.02 0.18 -0.04 4.32 4.37 1zatA1 THR 280 HG23 -0.06 -0.04 -0.19 -0.04 1.22 0.89 1zatA1 ASN 281 H -0.18 0.19 -0.05 -0.55 8.53 7.94 1zatA1 ASN 281 HA -0.09 0.06 0.87 -0.75 4.76 4.84 1zatA1 ASN 281 HB2 -0.15 0.06 -0.06 -0.04 2.88 2.69 1zatA1 ASN 281 HB3 -0.09 0.00 0.02 -0.04 2.79 2.69 1zatA1 ASN 281 HD21 -0.12 0.36 -0.36 -0.04 7.03 6.87 1zatA1 ASN 281 HD22 -0.15 0.18 -0.40 -0.04 7.74 7.33 1zatA1 ASP 282 H -0.07 0.07 0.08 -0.55 8.40 7.92 1zatA1 ASP 282 HA -0.10 0.07 0.41 -0.75 4.63 4.25 1zatA1 ASP 282 HB2 -0.05 -0.03 -0.06 -0.04 2.71 2.53 1zatA1 ASP 282 HB3 -0.06 0.11 -0.14 -0.04 2.70 2.57 1zatA1 THR 283 H -0.09 0.64 0.26 -0.55 8.28 8.55 1zatA1 THR 283 HA -0.06 0.20 1.00 -0.75 4.39 4.78 1zatA1 THR 283 HB -0.09 -0.01 0.12 -0.04 4.32 4.29 1zatA1 THR 283 HG23 -0.03 -0.03 -0.22 -0.04 1.22 0.90 1zatA1 LYS 284 H -0.03 0.19 0.17 -0.55 8.42 8.20 1zatA1 LYS 284 HA -0.04 0.18 0.69 -0.75 4.32 4.40 1zatA1 LYS 284 HB2 -0.03 -0.01 0.14 -0.04 1.87 1.93 1zatA1 LYS 284 HB3 -0.05 -0.00 -0.01 -0.04 1.79 1.69 1zatA1 LYS 284 HG2 -0.03 -0.01 -0.09 -0.04 1.46 1.29 1zatA1 LYS 284 HG3 -0.02 0.04 0.05 -0.04 1.46 1.49 1zatA1 LYS 284 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 1zatA1 LYS 284 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 1zatA1 LYS 284 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.96 1zatA1 LYS 284 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1zatA1 PHE 285 H -0.03 0.76 0.36 -0.55 8.34 8.88 1zatA1 PHE 285 HA -0.20 0.18 0.86 -0.75 4.62 4.71 1zatA1 PHE 285 HB2 -0.23 0.06 -0.21 -0.04 3.15 2.73 1zatA1 PHE 285 HB3 -0.36 -0.03 -0.04 -0.04 3.06 2.59 1zatA1 PHE 285 HD2 -0.61 0.00 -0.16 -0.04 7.28 6.48 1zatA1 PHE 285 HE2 -0.52 -0.05 -0.18 -0.04 7.38 6.59 1zatA1 PHE 285 HZ 0.02 -0.05 -0.18 -0.04 7.32 7.08 1zatA1 LYS 286 H -0.65 0.23 0.02 -0.55 8.42 7.47 1zatA1 LYS 286 HA -0.42 0.07 0.45 -0.75 4.32 3.66 1zatA1 LYS 286 HB2 -0.44 0.02 0.15 -0.04 1.87 1.55 1zatA1 LYS 286 HB3 -0.33 0.05 0.00 -0.04 1.79 1.47 1zatA1 LYS 286 HG2 -0.19 -0.02 -0.08 -0.04 1.46 1.13 1zatA1 LYS 286 HG3 -0.23 -0.04 -0.13 -0.04 1.46 1.02 1zatA1 LYS 286 HD2 -0.17 0.04 -0.00 -0.04 1.69 1.52 1zatA1 LYS 286 HD3 -0.15 0.00 -0.02 -0.04 1.68 1.47 1zatA1 LYS 286 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.80 1zatA1 LYS 286 HE3 -0.09 0.02 -0.05 -0.04 2.99 2.82 1zatA1 SER 287 H -0.53 0.57 0.12 -0.55 8.46 8.08 1zatA1 SER 287 HA -0.58 0.05 0.30 -0.75 4.49 3.50 1zatA1 SER 287 HB2 0.13 -0.16 0.05 -0.04 3.95 3.93 1zatA1 SER 287 HB3 -0.39 0.08 0.01 -0.04 3.93 3.58 1zatA1 THR 288 H -0.25 0.07 0.10 -0.55 8.28 7.65 1zatA1 THR 288 HA -0.30 0.23 0.55 -0.75 4.39 4.12 1zatA1 THR 288 HB -1.39 -0.07 0.08 -0.04 4.32 2.90 1zatA1 THR 288 HG23 -0.51 0.02 -0.10 -0.04 1.22 0.58 1zatA1 LYS 289 H -0.13 0.00 -0.04 -0.55 8.42 7.70 1zatA1 LYS 289 HA -0.04 0.31 0.87 -0.75 4.32 4.70 1zatA1 LYS 289 HB2 0.10 -0.03 0.01 -0.04 1.87 1.91 1zatA1 LYS 289 HB3 0.07 0.06 0.13 -0.04 1.79 2.01 1zatA1 LYS 289 HG2 -0.10 -0.15 -0.12 -0.04 1.46 1.05 1zatA1 LYS 289 HG3 0.30 0.02 -0.04 -0.04 1.46 1.70 1zatA1 LYS 289 HD2 0.03 0.13 -0.24 -0.04 1.69 1.57 1zatA1 LYS 289 HD3 0.28 -0.00 -0.12 -0.04 1.68 1.80 1zatA1 LYS 289 HE2 0.13 -0.01 -0.02 -0.04 2.99 3.05 1zatA1 LYS 289 HE3 0.07 0.02 0.01 -0.04 2.99 3.05 1zatA1 ARG 290 H -0.08 0.02 -0.29 -0.55 8.46 7.57 1zatA1 ARG 290 HA -0.01 0.19 0.67 -0.75 4.34 4.44 1zatA1 ARG 290 HB2 0.08 -0.14 -0.45 -0.04 1.90 1.36 1zatA1 ARG 290 HB3 0.01 0.05 -0.16 -0.04 1.80 1.65 1zatA1 ARG 290 HG2 0.02 0.03 0.03 -0.04 1.67 1.70 1zatA1 ARG 290 HG3 0.04 0.07 0.05 -0.04 1.67 1.80 1zatA1 ARG 290 HD2 0.12 -0.03 -0.07 -0.04 3.22 3.20 1zatA1 ARG 290 HD3 0.08 0.02 -0.02 -0.04 3.22 3.25 1zatA1 GLY 291 H -0.12 0.03 -0.10 -0.55 8.43 7.70 1zatA1 GLY 291 HA2 -0.13 0.08 0.27 -0.51 4.01 3.71 1zatA1 GLY 291 HA3 -0.09 0.13 0.52 -0.51 4.01 4.06 1zatA1 GLU 292 H -0.11 0.12 0.15 -0.55 8.60 8.21 1zatA1 GLU 292 HA -0.22 0.27 0.70 -0.75 4.29 4.28 1zatA1 GLU 292 HB2 -0.12 -0.04 0.03 -0.04 2.09 1.92 1zatA1 GLU 292 HB3 -0.09 -0.01 0.11 -0.04 1.99 1.96 1zatA1 GLU 292 HG2 -0.09 0.03 -0.24 -0.04 2.34 2.00 1zatA1 GLU 292 HG3 -0.14 -0.01 -0.29 -0.04 2.34 1.86 1zatA1 VAL 293 H -0.19 0.64 0.43 -0.55 8.24 8.57 1zatA1 VAL 293 HA -0.07 0.21 0.88 -0.75 4.13 4.39 1zatA1 VAL 293 HB -0.07 -0.03 0.09 -0.04 2.12 2.06 1zatA1 VAL 293 HG13 -0.08 0.04 -0.28 -0.04 0.97 0.60 1zatA1 VAL 293 HG23 -0.42 0.00 -0.19 -0.04 0.95 0.30 1zatA1 THR 294 H -0.04 0.17 0.14 -0.55 8.28 7.99 1zatA1 THR 294 HA -0.05 0.29 1.00 -0.75 4.39 4.87 1zatA1 THR 294 HB -0.02 -0.03 0.12 -0.04 4.32 4.34 1zatA1 THR 294 HG23 -0.04 0.00 -0.29 -0.04 1.22 0.86 1zatA1 VAL 295 H -0.06 0.83 0.29 -0.55 8.24 8.75 1zatA1 VAL 295 HA -0.01 0.13 0.81 -0.75 4.13 4.31 1zatA1 VAL 295 HB -0.12 0.01 0.09 -0.04 2.12 2.06 1zatA1 VAL 295 HG13 -0.09 0.05 -0.23 -0.04 0.97 0.67 1zatA1 VAL 295 HG23 -0.21 -0.02 -0.19 -0.04 0.95 0.49 1zatA1 PRO 296 HA -0.06 -0.01 0.39 -0.51 4.44 4.24 1zatA1 PRO 296 HB2 -0.05 0.21 -0.11 -0.04 2.28 2.28 1zatA1 PRO 296 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 1zatA1 PRO 296 HG2 0.01 0.03 0.00 -0.04 2.03 2.04 1zatA1 PRO 296 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 1zatA1 PRO 296 HD2 -0.01 0.08 0.07 -0.04 3.68 3.78 1zatA1 PRO 296 HD3 0.02 0.19 0.31 -0.04 3.65 4.13 1zatA1 VAL 297 H -0.08 0.06 0.09 -0.55 8.24 7.76 1zatA1 VAL 297 HA -0.15 0.11 0.42 -0.75 4.13 3.76 1zatA1 VAL 297 HB -0.07 -0.08 0.05 -0.04 2.12 1.99 1zatA1 VAL 297 HG13 -0.09 0.11 -0.07 -0.04 0.97 0.88 1zatA1 VAL 297 HG23 -0.11 0.04 -0.35 -0.04 0.95 0.49 1zatA1 GLY 298 H -0.20 0.21 0.21 -0.55 8.43 8.11 1zatA1 GLY 298 HA2 -0.34 0.21 0.82 -0.51 4.01 4.19 1zatA1 GLY 298 HA3 -0.68 0.01 0.28 -0.51 4.01 3.11 1zatA1 THR 299 H -0.03 0.14 0.17 -0.55 8.28 8.01 1zatA1 THR 299 HA 0.16 0.15 0.71 -0.75 4.39 4.66 1zatA1 THR 299 HB -0.39 -0.02 0.09 -0.04 4.32 3.96 1zatA1 THR 299 HG23 -0.13 -0.05 0.04 -0.04 1.22 1.05 1zatA1 TYR 300 H 0.12 0.55 0.13 -0.55 8.29 8.53 1zatA1 TYR 300 HA -0.33 0.07 0.71 -0.75 4.56 4.26 1zatA1 TYR 300 HB2 0.08 -0.10 -0.36 -0.04 3.06 2.64 1zatA1 TYR 300 HB3 -0.06 0.02 -0.05 -0.04 2.98 2.85 1zatA1 TYR 300 HD2 -0.66 -0.05 -0.07 -0.04 7.15 6.33 1zatA1 TYR 300 HE2 -0.04 0.17 -0.00 -0.04 6.85 6.94 1zatA1 SER 301 H -0.23 0.23 0.19 -0.55 8.46 8.11 1zatA1 SER 301 HA -0.45 0.11 0.47 -0.75 4.49 3.86 1zatA1 SER 301 HB2 -0.36 -0.18 -0.37 -0.04 3.95 3.00 1zatA1 SER 301 HB3 -0.23 0.23 -0.38 -0.04 3.93 3.51 1zatA1 TRP 302 H -0.69 0.17 0.16 -0.55 7.97 7.06 1zatA1 TRP 302 HA -0.08 0.33 0.88 -0.75 4.62 4.99 1zatA1 TRP 302 HB2 -0.07 -0.11 -0.09 -0.04 3.23 2.92 1zatA1 TRP 302 HB3 -0.12 0.18 -0.12 -0.04 3.23 3.12 1zatA1 TRP 302 HD1 -0.24 0.06 -0.32 -0.04 7.22 6.67 1zatA1 TRP 302 HE1 -0.19 0.07 -0.06 -0.04 10.20 9.99 1zatA1 TRP 302 HE3 -0.04 -0.04 -0.48 -0.04 7.59 6.99 1zatA1 TRP 302 HZ2 -0.08 0.02 0.06 -0.04 7.44 7.40 1zatA1 TRP 302 HZ3 0.01 -0.04 -0.18 -0.04 7.13 6.87 1zatA1 TRP 302 HH2 0.01 0.06 -0.14 -0.04 7.19 7.08 1zatA1 THR 303 H 0.24 0.46 0.31 -0.55 8.28 8.75 1zatA1 THR 303 HA 0.16 0.08 0.96 -0.75 4.39 4.84 1zatA1 THR 303 HB 0.07 -0.01 0.12 -0.04 4.32 4.46 1zatA1 THR 303 HG23 0.04 0.04 -0.06 -0.04 1.22 1.20 1zatA1 ILE 304 H 0.23 0.14 0.14 -0.55 8.25 8.21 1zatA1 ILE 304 HA 0.10 0.21 0.52 -0.75 4.18 4.25 1zatA1 ILE 304 HB 0.11 -0.03 0.12 -0.04 1.89 2.05 1zatA1 ILE 304 HG12 0.08 0.03 -0.11 -0.04 1.49 1.45 1zatA1 ILE 304 HG13 0.39 -0.04 -0.03 -0.04 1.21 1.49 1zatA1 ILE 304 HG23 0.05 -0.01 -0.23 -0.04 0.93 0.71 1zatA1 ILE 304 HD13 0.13 0.01 -0.17 -0.04 0.88 0.80 1zatA1 GLN 305 H 0.04 0.61 0.28 -0.55 8.47 8.85 1zatA1 GLN 305 HA 0.03 0.12 0.64 -0.75 4.36 4.40 1zatA1 GLN 305 HB2 0.02 -0.05 0.17 -0.04 2.15 2.25 1zatA1 GLN 305 HB3 0.01 -0.09 0.06 -0.04 2.02 1.97 1zatA1 GLN 305 HG2 0.03 0.04 -0.13 -0.04 2.40 2.30 1zatA1 GLN 305 HG3 0.02 0.02 -0.08 -0.04 2.39 2.31 1zatA1 GLN 305 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 1zatA1 GLN 305 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 1zatA1 THR 306 H 0.02 0.32 0.12 -0.55 8.28 8.19 1zatA1 THR 306 HA 0.02 0.05 0.21 -0.75 4.39 3.93 1zatA1 THR 306 HB 0.00 -0.05 0.14 -0.04 4.32 4.37 1zatA1 THR 306 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.06 1zatA1 ASP 307 H 0.00 0.14 -0.06 -0.55 8.40 7.93 1zatA1 ASP 307 HA -0.01 0.08 0.41 -0.75 4.63 4.36 1zatA1 ASP 307 HB2 -0.00 -0.01 0.07 -0.04 2.71 2.73 1zatA1 ASP 307 HB3 -0.01 0.05 0.01 -0.04 2.70 2.71 1zatA1 SER 308 H 0.01 0.10 -0.20 -0.55 8.46 7.82 1zatA1 SER 308 HA -0.00 0.08 0.44 -0.75 4.49 4.25 1zatA1 SER 308 HB2 0.01 0.07 0.12 -0.04 3.95 4.11 1zatA1 SER 308 HB3 0.00 0.02 0.03 -0.04 3.93 3.95 1zatA1 GLU 309 H 0.02 0.64 -0.07 -0.55 8.60 8.65 1zatA1 GLU 309 HA 0.05 0.00 0.43 -0.75 4.29 4.02 1zatA1 GLU 309 HB2 0.05 0.19 0.06 -0.04 2.09 2.35 1zatA1 GLU 309 HB3 0.10 0.02 -0.10 -0.04 1.99 1.97 1zatA1 GLU 309 HG2 0.06 -0.10 0.16 -0.04 2.34 2.42 1zatA1 GLU 309 HG3 0.09 0.05 0.01 -0.04 2.34 2.45 1zatA1 THR 310 H 0.02 0.71 -0.03 -0.55 8.28 8.44 1zatA1 THR 310 HA 0.01 0.01 0.32 -0.75 4.39 3.98 1zatA1 THR 310 HB -0.02 0.07 0.13 -0.04 4.32 4.46 1zatA1 THR 310 HG23 -0.08 -0.02 -0.16 -0.04 1.22 0.92 1zatA1 GLU 311 H -0.01 0.52 -0.19 -0.55 8.60 8.36 1zatA1 GLU 311 HA -0.03 -0.00 0.43 -0.75 4.29 3.93 1zatA1 GLU 311 HB2 -0.02 0.15 0.20 -0.04 2.09 2.39 1zatA1 GLU 311 HB3 -0.02 -0.01 -0.02 -0.04 1.99 1.89 1zatA1 GLU 311 HG2 -0.03 -0.03 0.04 -0.04 2.34 2.29 1zatA1 GLU 311 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.29 1zatA1 ALA 312 H -0.01 0.56 -0.04 -0.55 8.40 8.37 1zatA1 ALA 312 HA -0.06 0.01 0.41 -0.75 4.34 3.95 1zatA1 ALA 312 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 1zatA1 LEU 313 H 0.02 0.80 -0.14 -0.55 8.37 8.50 1zatA1 LEU 313 HA -0.02 0.01 0.33 -0.75 4.35 3.91 1zatA1 LEU 313 HB2 0.13 0.19 0.09 -0.04 1.64 2.01 1zatA1 LEU 313 HB3 0.06 0.00 0.02 -0.04 1.64 1.68 1zatA1 LEU 313 HG 0.34 -0.02 -0.08 -0.04 1.64 1.85 1zatA1 LEU 313 HD13 0.33 -0.02 -0.10 -0.04 0.93 1.10 1zatA1 LEU 313 HD23 0.26 -0.01 -0.09 -0.04 0.89 1.01 1zatA1 LYS 314 H -0.02 0.62 -0.07 -0.55 8.42 8.40 1zatA1 LYS 314 HA 0.02 -0.02 0.34 -0.75 4.32 3.90 1zatA1 LYS 314 HB2 -0.04 0.15 0.18 -0.04 1.87 2.12 1zatA1 LYS 314 HB3 -0.02 -0.05 -0.04 -0.04 1.79 1.64 1zatA1 LYS 314 HG2 -0.07 -0.07 -0.02 -0.04 1.46 1.26 1zatA1 LYS 314 HG3 -0.07 0.20 0.06 -0.04 1.46 1.61 1zatA1 LYS 314 HD2 -0.08 -0.11 -0.02 -0.04 1.69 1.44 1zatA1 LYS 314 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.59 1zatA1 LYS 314 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.96 1zatA1 LYS 314 HE3 -0.03 -0.05 0.03 -0.04 2.99 2.90 1zatA1 LYS 315 H -0.06 0.60 -0.13 -0.55 8.42 8.28 1zatA1 LYS 315 HA -0.05 -0.02 0.35 -0.75 4.32 3.85 1zatA1 LYS 315 HB2 -0.06 0.03 0.12 -0.04 1.87 1.92 1zatA1 LYS 315 HB3 -0.10 0.10 0.11 -0.04 1.79 1.86 1zatA1 LYS 315 HG2 -0.08 0.01 -0.11 -0.04 1.46 1.24 1zatA1 LYS 315 HG3 -0.05 -0.04 0.03 -0.04 1.46 1.36 1zatA1 LYS 315 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 1zatA1 LYS 315 HD3 -0.07 0.01 -0.03 -0.04 1.68 1.55 1zatA1 LYS 315 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.88 1zatA1 LYS 315 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1zatA1 ALA 316 H -0.20 0.54 -0.22 -0.55 8.40 7.97 1zatA1 ALA 316 HA -0.38 -0.01 0.35 -0.75 4.34 3.55 1zatA1 ALA 316 HB3 -1.23 0.02 0.06 -0.04 1.41 0.22 1zatA1 ILE 317 H -0.04 0.65 -0.04 -0.55 8.25 8.28 1zatA1 ILE 317 HA 0.28 0.03 0.38 -0.75 4.18 4.12 1zatA1 ILE 317 HB 0.15 0.01 0.10 -0.04 1.89 2.11 1zatA1 ILE 317 HG12 0.35 -0.01 -0.04 -0.04 1.49 1.74 1zatA1 ILE 317 HG13 0.32 0.10 0.00 -0.04 1.21 1.60 1zatA1 ILE 317 HG23 0.18 -0.00 -0.16 -0.04 0.93 0.91 1zatA1 ILE 317 HD13 0.43 -0.04 -0.11 -0.04 0.88 1.13 1zatA1 LEU 318 H 0.02 0.79 -0.04 -0.55 8.37 8.60 1zatA1 LEU 318 HA 0.04 -0.01 0.30 -0.75 4.35 3.93 1zatA1 LEU 318 HB2 -0.01 0.10 0.07 -0.04 1.64 1.76 1zatA1 LEU 318 HB3 0.00 -0.05 -0.03 -0.04 1.64 1.52 1zatA1 LEU 318 HG 0.03 0.04 -0.02 -0.04 1.64 1.65 1zatA1 LEU 318 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.78 1zatA1 LEU 318 HD23 0.04 -0.03 -0.22 -0.04 0.89 0.64 1zatA1 ALA 319 H -0.02 0.44 -0.45 -0.55 8.40 7.83 1zatA1 ALA 319 HA -0.01 -0.04 0.40 -0.75 4.34 3.94 1zatA1 ALA 319 HB3 -0.04 0.03 0.09 -0.04 1.41 1.46 1zatA1 GLY 320 H 0.06 0.49 -0.42 -0.55 8.43 8.01 1zatA1 GLY 320 HA2 0.06 0.04 0.16 -0.51 4.01 3.76 1zatA1 GLY 320 HA3 0.04 0.00 0.28 -0.51 4.01 3.82 1zatA1 GLN 321 H 0.09 0.21 -0.21 -0.55 8.47 8.02 1zatA1 GLN 321 HA 0.05 0.14 0.96 -0.75 4.36 4.76 1zatA1 GLN 321 HB2 0.06 -0.01 -0.03 -0.04 2.15 2.12 1zatA1 GLN 321 HB3 0.05 0.00 0.01 -0.04 2.02 2.03 1zatA1 GLN 321 HG2 0.02 0.00 -0.10 -0.04 2.40 2.28 1zatA1 GLN 321 HG3 0.03 0.15 -0.40 -0.04 2.39 2.12 1zatA1 GLN 321 HE21 0.00 -0.07 -0.02 -0.04 6.97 6.84 1zatA1 GLN 321 HE22 0.01 0.16 -0.03 -0.04 7.69 7.78 1zatA1 ASP 322 H 0.03 0.09 0.13 -0.55 8.40 8.11 1zatA1 ASP 322 HA -0.06 0.06 0.40 -0.75 4.63 4.28 1zatA1 ASP 322 HB2 -0.01 -0.04 0.12 -0.04 2.71 2.74 1zatA1 ASP 322 HB3 -0.07 0.07 0.10 -0.04 2.70 2.77 1zatA1 PHE 323 H -0.42 0.44 0.38 -0.55 8.34 8.18 1zatA1 PHE 323 HA -0.05 0.08 0.69 -0.75 4.62 4.58 1zatA1 PHE 323 HB2 -0.07 -0.02 0.07 -0.04 3.15 3.09 1zatA1 PHE 323 HB3 -0.05 0.17 -0.20 -0.04 3.06 2.94 1zatA1 PHE 323 HD2 -0.09 0.26 -0.28 -0.04 7.28 7.13 1zatA1 PHE 323 HE2 -0.15 -0.00 -0.27 -0.04 7.38 6.91 1zatA1 PHE 323 HZ -0.06 -0.03 -0.12 -0.04 7.32 7.08 1zatA1 THR 324 H 0.09 0.25 0.22 -0.55 8.28 8.30 1zatA1 THR 324 HA -0.15 0.35 0.99 -0.75 4.39 4.83 1zatA1 THR 324 HB -0.02 -0.04 0.06 -0.04 4.32 4.28 1zatA1 THR 324 HG23 -0.07 -0.01 -0.16 -0.04 1.22 0.95 1zatA1 ARG 325 H -0.10 0.57 0.36 -0.55 8.46 8.74 1zatA1 ARG 325 HA -0.00 0.11 0.61 -0.75 4.34 4.30 1zatA1 ARG 325 HB2 -0.00 0.01 0.05 -0.04 1.90 1.91 1zatA1 ARG 325 HB3 0.07 0.09 -0.25 -0.04 1.80 1.67 1zatA1 ARG 325 HG2 -0.12 0.07 -0.17 -0.04 1.67 1.40 1zatA1 ARG 325 HG3 -0.21 -0.07 -0.35 -0.04 1.67 1.00 1zatA1 ARG 325 HD2 -0.12 0.04 -0.18 -0.04 3.22 2.93 1zatA1 ARG 325 HD3 -0.10 -0.03 -0.18 -0.04 3.22 2.87 1zatA1 SER 326 H -0.01 0.23 0.18 -0.55 8.46 8.32 1zatA1 SER 326 HA 0.03 0.31 0.87 -0.75 4.49 4.95 1zatA1 SER 326 HB2 -0.07 -0.07 0.09 -0.04 3.95 3.86 1zatA1 SER 326 HB3 -0.15 -0.09 -0.09 -0.04 3.93 3.55 1zatA1 PRO 327 HA 0.11 0.03 0.42 -0.51 4.44 4.49 1zatA1 PRO 327 HB2 -0.00 0.04 -0.10 -0.04 2.28 2.18 1zatA1 PRO 327 HB3 0.06 0.03 0.02 -0.04 2.02 2.10 1zatA1 PRO 327 HG2 -0.31 -0.05 -0.03 -0.04 2.03 1.60 1zatA1 PRO 327 HG3 -0.12 0.06 -0.02 -0.04 2.03 1.90 1zatA1 PRO 327 HD2 -0.14 0.22 0.19 -0.04 3.68 3.91 1zatA1 PRO 327 HD3 0.08 0.15 0.06 -0.04 3.65 3.90 1zatA1 ILE 328 H 0.03 0.08 0.15 -0.55 8.25 7.96 1zatA1 ILE 328 HA -0.03 0.12 0.56 -0.75 4.18 4.07 1zatA1 ILE 328 HB 0.01 -0.10 0.14 -0.04 1.89 1.90 1zatA1 ILE 328 HG12 -0.01 0.07 0.04 -0.04 1.49 1.55 1zatA1 ILE 328 HG13 0.00 0.00 0.05 -0.04 1.21 1.22 1zatA1 ILE 328 HG23 -0.00 0.00 -0.08 -0.04 0.93 0.81 1zatA1 ILE 328 HD13 -0.00 0.00 -0.11 -0.04 0.88 0.73 1zatA1 VAL 329 H -0.05 0.23 0.24 -0.55 8.24 8.11 1zatA1 VAL 329 HA 0.04 0.18 1.02 -0.75 4.13 4.61 1zatA1 VAL 329 HB 0.14 -0.09 -0.11 -0.04 2.12 2.02 1zatA1 VAL 329 HG13 -0.24 0.04 -0.50 -0.04 0.97 0.24 1zatA1 VAL 329 HG23 -0.21 0.02 -0.17 -0.04 0.95 0.54 1zatA1 GLN 330 H 0.11 0.38 0.31 -0.55 8.47 8.73 1zatA1 GLN 330 HA 0.04 0.17 0.89 -0.75 4.36 4.70 1zatA1 GLN 330 HB2 0.04 -0.02 0.07 -0.04 2.15 2.20 1zatA1 GLN 330 HB3 0.04 0.04 0.01 -0.04 2.02 2.07 1zatA1 GLN 330 HG2 0.02 0.04 0.09 -0.04 2.40 2.51 1zatA1 GLN 330 HG3 0.02 0.05 -0.01 -0.04 2.39 2.41 1zatA1 GLN 330 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 1zatA1 GLN 330 HE22 0.01 0.03 -0.02 -0.04 7.69 7.68 1zatA1 GLY 331 H 0.06 0.32 0.22 -0.55 8.43 8.48 1zatA1 GLY 331 HA2 0.07 0.05 0.36 -0.51 4.01 3.98 1zatA1 GLY 331 HA3 0.10 0.24 0.95 -0.51 4.01 4.79 1zatA1 GLY 332 H -0.08 0.54 0.33 -0.55 8.43 8.68 1zatA1 GLY 332 HA2 0.06 0.09 0.53 -0.51 4.01 4.18 1zatA1 GLY 332 HA3 -0.18 0.02 0.38 -0.51 4.01 3.71 1zatA1 THR 333 H 0.03 0.20 -0.29 -0.55 8.28 7.67 1zatA1 THR 333 HA 0.09 0.05 0.34 -0.75 4.39 4.12 1zatA1 THR 333 HB 0.20 0.26 -0.12 -0.04 4.32 4.62 1zatA1 THR 333 HG23 0.00 0.02 -0.29 -0.04 1.22 0.91 1zatA1 THR 334 H 0.06 0.13 0.06 -0.55 8.28 7.98 1zatA1 THR 334 HA -0.26 0.13 0.55 -0.75 4.39 4.05 1zatA1 THR 334 HB -0.17 -0.12 0.11 -0.04 4.32 4.10 1zatA1 THR 334 HG23 -0.05 0.02 -0.00 -0.04 1.22 1.14 1zatA1 ALA 335 H -0.54 0.21 0.09 -0.55 8.40 7.62 1zatA1 ALA 335 HA -0.93 0.31 0.80 -0.75 4.34 3.77 1zatA1 ALA 335 HB3 -1.42 -0.01 0.10 -0.04 1.41 0.04 1zatA1 ASP 336 H -0.24 0.05 -0.27 -0.55 8.40 7.40 1zatA1 ASP 336 HA -0.12 0.21 0.45 -0.75 4.63 4.42 1zatA1 ASP 336 HB2 -0.02 0.04 0.11 -0.04 2.71 2.80 1zatA1 ASP 336 HB3 -0.07 -0.04 0.06 -0.04 2.70 2.61 1zatA1 HIS 337 H -0.38 0.25 -0.73 -0.55 8.41 7.00 1zatA1 HIS 337 HA -0.00 0.11 0.39 -0.75 4.63 4.38 1zatA1 HIS 337 HB2 0.03 0.04 -0.00 -0.04 3.26 3.29 1zatA1 HIS 337 HB3 -0.00 0.02 -0.30 -0.04 3.20 2.87 1zatA1 HIS 337 HD2 -0.02 -0.14 -0.28 -0.04 6.97 6.49 1zatA1 HIS 337 HE1 0.15 0.05 -0.12 -0.04 7.75 7.78 1zatA1 PRO 338 HA 0.08 0.03 0.20 -0.51 4.44 4.24 1zatA1 PRO 338 HB2 0.13 0.14 -0.18 -0.04 2.28 2.33 1zatA1 PRO 338 HB3 0.07 0.10 0.02 -0.04 2.02 2.16 1zatA1 PRO 338 HG2 0.08 0.05 0.01 -0.04 2.03 2.12 1zatA1 PRO 338 HG3 0.06 0.05 -0.02 -0.04 2.03 2.07 1zatA1 PRO 338 HD2 0.21 0.10 0.03 -0.04 3.68 3.97 1zatA1 PRO 338 HD3 0.13 0.10 0.11 -0.04 3.65 3.95 1zatA1 LEU 339 H 0.13 0.13 0.15 -0.55 8.37 8.23 1zatA1 LEU 339 HA 0.22 0.07 0.31 -0.75 4.35 4.19 1zatA1 LEU 339 HB2 0.08 -0.02 0.17 -0.04 1.64 1.83 1zatA1 LEU 339 HB3 0.06 -0.03 0.11 -0.04 1.64 1.74 1zatA1 LEU 339 HG 0.20 -0.00 -0.14 -0.04 1.64 1.66 1zatA1 LEU 339 HD13 -0.21 -0.01 -0.09 -0.04 0.93 0.57 1zatA1 LEU 339 HD23 -0.12 0.05 0.06 -0.04 0.89 0.84 1zatA1 ILE 340 H 0.11 0.08 -0.16 -0.55 8.25 7.73 1zatA1 ILE 340 HA 0.15 0.19 0.94 -0.75 4.18 4.71 1zatA1 ILE 340 HB 0.01 0.00 0.08 -0.04 1.89 1.95 1zatA1 ILE 340 HG12 0.03 -0.07 -0.10 -0.04 1.49 1.31 1zatA1 ILE 340 HG13 -0.08 -0.03 -0.09 -0.04 1.21 0.96 1zatA1 ILE 340 HG23 -0.18 0.04 -0.18 -0.04 0.93 0.57 1zatA1 ILE 340 HD13 0.06 0.06 -0.24 -0.04 0.88 0.72 1zatA1 GLU 341 H 0.18 0.16 0.01 -0.55 8.60 8.40 1zatA1 GLU 341 HA 0.11 0.19 0.62 -0.75 4.29 4.45 1zatA1 GLU 341 HB2 0.12 -0.16 0.23 -0.04 2.09 2.24 1zatA1 GLU 341 HB3 0.08 0.00 0.15 -0.04 1.99 2.17 1zatA1 GLU 341 HG2 0.15 0.11 -0.08 -0.04 2.34 2.48 1zatA1 GLU 341 HG3 0.03 -0.00 0.02 -0.04 2.34 2.34 1zatA1 ASP 342 H 0.11 0.14 0.09 -0.55 8.40 8.19 1zatA1 ASP 342 HA 0.28 0.31 0.84 -0.75 4.63 5.31 1zatA1 ASP 342 HB2 0.04 -0.08 0.05 -0.04 2.71 2.68 1zatA1 ASP 342 HB3 0.06 0.11 -0.11 -0.04 2.70 2.72 1zatA1 THR 343 H 0.21 0.18 -0.09 -0.55 8.28 8.03 1zatA1 THR 343 HA -0.17 0.33 0.82 -0.75 4.39 4.62 1zatA1 THR 343 HB 0.07 0.01 0.18 -0.04 4.32 4.54 1zatA1 THR 343 HG23 0.07 0.05 0.03 -0.04 1.22 1.33 1zatA1 TYR 344 H -0.35 0.47 0.27 -0.55 8.29 8.13 1zatA1 TYR 344 HA 0.14 0.18 0.51 -0.75 4.56 4.63 1zatA1 TYR 344 HB2 0.07 0.04 -0.07 -0.04 3.06 3.06 1zatA1 TYR 344 HB3 0.08 0.15 -0.09 -0.04 2.98 3.07 1zatA1 TYR 344 HD2 0.15 -0.03 -0.71 -0.04 7.15 6.51 1zatA1 TYR 344 HE2 0.06 0.02 -0.20 -0.04 6.85 6.70 1zatA1 ILE 345 H 0.28 0.78 0.33 -0.55 8.25 9.09 1zatA1 ILE 345 HA 0.37 0.20 1.11 -0.75 4.18 5.11 1zatA1 ILE 345 HB 0.12 0.01 0.16 -0.04 1.89 2.14 1zatA1 ILE 345 HG12 0.17 -0.00 -0.04 -0.04 1.49 1.57 1zatA1 ILE 345 HG13 0.16 -0.01 -0.18 -0.04 1.21 1.13 1zatA1 ILE 345 HG23 0.10 -0.01 -0.20 -0.04 0.93 0.78 1zatA1 ILE 345 HD13 -0.14 -0.00 -0.11 -0.04 0.88 0.59 1zatA1 GLU 346 H 0.49 0.71 0.33 -0.55 8.60 9.58 1zatA1 GLU 346 HA 0.31 0.19 0.96 -0.75 4.29 5.00 1zatA1 GLU 346 HB2 0.77 0.04 -0.08 -0.04 2.09 2.79 1zatA1 GLU 346 HB3 0.75 -0.05 0.12 -0.04 1.99 2.78 1zatA1 GLU 346 HG2 0.68 -0.05 -0.32 -0.04 2.34 2.61 1zatA1 GLU 346 HG3 0.85 0.05 -0.10 -0.04 2.34 3.10 1zatA1 VAL 347 H 0.16 0.78 0.28 -0.55 8.24 8.91 1zatA1 VAL 347 HA 0.12 0.22 1.06 -0.75 4.13 4.77 1zatA1 VAL 347 HB 0.00 0.02 0.18 -0.04 2.12 2.28 1zatA1 VAL 347 HG13 -0.06 -0.01 -0.22 -0.04 0.97 0.63 1zatA1 VAL 347 HG23 0.04 0.00 -0.30 -0.04 0.95 0.66 1zatA1 ASP 348 H 0.24 0.54 0.15 -0.55 8.40 8.79 1zatA1 ASP 348 HA -0.75 0.10 0.62 -0.75 4.63 3.85 1zatA1 ASP 348 HB2 0.56 -0.00 0.06 -0.04 2.71 3.28 1zatA1 ASP 348 HB3 0.36 -0.03 0.18 -0.04 2.70 3.18 1zatA1 LEU 349 H -0.36 0.77 0.24 -0.55 8.37 8.47 1zatA1 LEU 349 HA -0.23 0.05 0.37 -0.75 4.35 3.78 1zatA1 LEU 349 HB2 -0.19 -0.04 0.15 -0.04 1.64 1.52 1zatA1 LEU 349 HB3 -0.33 0.03 0.00 -0.04 1.64 1.30 1zatA1 LEU 349 HG -0.18 0.08 0.05 -0.04 1.64 1.55 1zatA1 LEU 349 HD13 -0.11 0.01 -0.08 -0.04 0.93 0.71 1zatA1 LEU 349 HD23 -0.19 -0.02 -0.08 -0.04 0.89 0.56 1zatA1 GLU 350 H -0.10 0.11 -0.04 -0.55 8.60 8.02 1zatA1 GLU 350 HA -0.04 0.11 0.36 -0.75 4.29 3.97 1zatA1 GLU 350 HB2 0.03 0.00 0.11 -0.04 2.09 2.18 1zatA1 GLU 350 HB3 0.06 -0.07 0.03 -0.04 1.99 1.96 1zatA1 GLU 350 HG2 0.07 0.02 -0.17 -0.04 2.34 2.23 1zatA1 GLU 350 HG3 0.07 0.03 0.04 -0.04 2.34 2.44 1zatA1 ASN 351 H 0.04 0.01 -0.37 -0.55 8.53 7.66 1zatA1 ASN 351 HA 0.08 0.20 0.75 -0.75 4.76 5.04 1zatA1 ASN 351 HB2 0.23 -0.06 0.03 -0.04 2.88 3.04 1zatA1 ASN 351 HB3 0.13 -0.00 0.10 -0.04 2.79 2.98 1zatA1 ASN 351 HD21 0.14 0.08 -0.05 -0.04 7.03 7.15 1zatA1 ASN 351 HD22 0.23 -0.08 -0.04 -0.04 7.74 7.81 1zatA1 GLN 352 H -0.05 0.34 -0.36 -0.55 8.47 7.85 1zatA1 GLN 352 HA -0.09 -0.01 0.31 -0.75 4.36 3.81 1zatA1 GLN 352 HB2 0.06 0.14 -0.24 -0.04 2.15 2.07 1zatA1 GLN 352 HB3 0.07 -0.17 0.21 -0.04 2.02 2.09 1zatA1 GLN 352 HG2 0.20 -0.01 0.01 -0.04 2.40 2.55 1zatA1 GLN 352 HG3 0.03 0.38 0.25 -0.04 2.39 3.01 1zatA1 GLN 352 HE21 -1.29 -0.02 0.03 -0.04 6.97 5.64 1zatA1 GLN 352 HE22 -0.30 0.13 0.03 -0.04 7.69 7.52 1zatA1 HIS 353 H 0.04 0.29 -0.17 -0.55 8.41 8.02 1zatA1 HIS 353 HA -0.26 0.15 0.99 -0.75 4.63 4.76 1zatA1 HIS 353 HB2 -0.19 0.19 -0.17 -0.04 3.26 3.05 1zatA1 HIS 353 HB3 -0.53 -0.13 -0.07 -0.04 3.20 2.43 1zatA1 HIS 353 HD2 -3.47 -0.06 -0.30 -0.04 6.97 3.09 1zatA1 HIS 353 HE1 -0.27 -0.01 -0.11 -0.04 7.75 7.32 1zatA1 MET 354 H -0.91 0.74 0.33 -0.55 8.47 8.09 1zatA1 MET 354 HA 0.03 0.28 1.17 -0.75 4.52 5.25 1zatA1 MET 354 HB2 -0.13 -0.04 -0.17 -0.04 2.15 1.77 1zatA1 MET 354 HB3 -0.25 0.03 0.00 -0.04 2.03 1.77 1zatA1 MET 354 HG2 -0.03 -0.04 -0.33 -0.04 2.63 2.18 1zatA1 MET 354 HG3 0.07 0.13 -0.08 -0.04 2.56 2.64 1zatA1 MET 354 HE3 -0.11 -0.01 -0.21 -0.04 2.10 1.73 1zatA1 TRP 355 H 0.50 0.74 0.43 -0.55 7.97 9.09 1zatA1 TRP 355 HA 0.03 0.20 1.11 -0.75 4.62 5.21 1zatA1 TRP 355 HB2 0.37 -0.06 0.11 -0.04 3.23 3.60 1zatA1 TRP 355 HB3 -0.02 0.02 -0.02 -0.04 3.23 3.18 1zatA1 TRP 355 HD1 -0.06 0.02 -0.03 -0.04 7.22 7.11 1zatA1 TRP 355 HE1 0.06 0.03 -0.07 -0.04 10.20 10.19 1zatA1 TRP 355 HE3 0.26 0.12 -0.12 -0.04 7.59 7.81 1zatA1 TRP 355 HZ2 -0.12 0.05 -0.09 -0.04 7.44 7.24 1zatA1 TRP 355 HZ3 0.16 -0.06 -0.07 -0.04 7.13 7.12 1zatA1 TRP 355 HH2 0.04 0.01 -0.07 -0.04 7.19 7.13 1zatA1 TYR 356 H 0.13 0.58 0.34 -0.55 8.29 8.78 1zatA1 TYR 356 HA 0.10 0.23 1.11 -0.75 4.56 5.24 1zatA1 TYR 356 HB2 -0.01 -0.01 -0.07 -0.04 3.06 2.93 1zatA1 TYR 356 HB3 -0.04 -0.01 0.13 -0.04 2.98 3.01 1zatA1 TYR 356 HD2 -0.02 -0.00 -0.16 -0.04 7.15 6.93 1zatA1 TYR 356 HE2 -0.03 -0.00 -0.13 -0.04 6.85 6.64 1zatA1 TYR 357 H -0.12 0.69 0.28 -0.55 8.29 8.59 1zatA1 TYR 357 HA -0.36 0.20 0.86 -0.75 4.56 4.51 1zatA1 TYR 357 HB2 -1.09 -0.03 -0.02 -0.04 3.06 1.88 1zatA1 TYR 357 HB3 -0.43 0.03 -0.17 -0.04 2.98 2.37 1zatA1 TYR 357 HD2 -0.09 0.02 -0.41 -0.04 7.15 6.63 1zatA1 TYR 357 HE2 -0.04 -0.00 -0.11 -0.04 6.85 6.66 1zatA1 LYS 358 H -0.27 0.72 0.25 -0.55 8.42 8.56 1zatA1 LYS 358 HA -0.24 0.07 0.92 -0.75 4.32 4.33 1zatA1 LYS 358 HB2 -0.41 -0.01 -0.02 -0.04 1.87 1.40 1zatA1 LYS 358 HB3 -0.13 0.01 0.13 -0.04 1.79 1.76 1zatA1 LYS 358 HG2 -0.02 0.04 0.04 -0.04 1.46 1.48 1zatA1 LYS 358 HG3 0.02 0.04 0.01 -0.04 1.46 1.48 1zatA1 LYS 358 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 1zatA1 LYS 358 HD3 -0.04 -0.08 0.04 -0.04 1.68 1.56 1zatA1 LYS 358 HE2 0.07 0.02 0.05 -0.04 2.99 3.09 1zatA1 LYS 358 HE3 0.05 0.04 0.02 -0.04 2.99 3.05 1zatA1 ASP 359 H -0.06 0.12 -0.00 -0.55 8.40 7.92 1zatA1 ASP 359 HA -0.00 -0.04 0.26 -0.75 4.63 4.09 1zatA1 ASP 359 HB2 -0.02 0.17 -0.08 -0.04 2.71 2.74 1zatA1 ASP 359 HB3 -0.01 -0.00 0.22 -0.04 2.70 2.87 1zatA1 GLY 360 H -0.01 0.55 -0.13 -0.55 8.43 8.29 1zatA1 GLY 360 HA2 0.04 -0.02 0.30 -0.51 4.01 3.83 1zatA1 GLY 360 HA3 0.03 0.13 0.59 -0.51 4.01 4.25 1zatA1 LYS 361 H -0.00 0.42 -0.34 -0.55 8.42 7.94 1zatA1 LYS 361 HA 0.06 0.16 1.00 -0.75 4.32 4.78 1zatA1 LYS 361 HB2 -0.03 0.09 0.02 -0.04 1.87 1.90 1zatA1 LYS 361 HB3 -0.03 0.04 -0.00 -0.04 1.79 1.75 1zatA1 LYS 361 HG2 0.01 -0.00 -0.05 -0.04 1.46 1.38 1zatA1 LYS 361 HG3 0.01 0.02 -0.31 -0.04 1.46 1.14 1zatA1 LYS 361 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1zatA1 LYS 361 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1zatA1 LYS 361 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1zatA1 LYS 361 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 1zatA1 VAL 362 H -0.14 0.13 0.13 -0.55 8.24 7.81 1zatA1 VAL 362 HA -0.60 0.09 0.48 -0.75 4.13 3.35 1zatA1 VAL 362 HB -0.09 0.02 0.12 -0.04 2.12 2.13 1zatA1 VAL 362 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.74 1zatA1 VAL 362 HG23 -0.37 0.00 0.02 -0.04 0.95 0.57 1zatA1 ALA 363 H -0.25 0.71 0.52 -0.55 8.40 8.83 1zatA1 ALA 363 HA -0.06 0.14 0.82 -0.75 4.34 4.50 1zatA1 ALA 363 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 1zatA1 LEU 364 H -0.04 0.14 0.17 -0.55 8.37 8.09 1zatA1 LEU 364 HA -0.02 0.05 0.38 -0.75 4.35 4.00 1zatA1 LEU 364 HB2 0.01 0.25 0.17 -0.04 1.64 2.04 1zatA1 LEU 364 HB3 0.11 -0.06 -0.22 -0.04 1.64 1.43 1zatA1 LEU 364 HG -0.07 0.01 0.02 -0.04 1.64 1.56 1zatA1 LEU 364 HD13 -0.07 -0.00 -0.13 -0.04 0.93 0.69 1zatA1 LEU 364 HD23 -0.07 -0.01 -0.58 -0.04 0.89 0.20 1zatA1 GLU 365 H -0.09 0.33 0.24 -0.55 8.60 8.54 1zatA1 GLU 365 HA -0.24 0.28 0.84 -0.75 4.29 4.42 1zatA1 GLU 365 HB2 -0.51 0.05 0.17 -0.04 2.09 1.76 1zatA1 GLU 365 HB3 -0.06 -0.06 -0.05 -0.04 1.99 1.78 1zatA1 GLU 365 HG2 -0.02 -0.05 -0.04 -0.04 2.34 2.19 1zatA1 GLU 365 HG3 -0.07 0.02 -0.21 -0.04 2.34 2.04 1zatA1 THR 366 H -0.90 0.54 0.36 -0.55 8.28 7.73 1zatA1 THR 366 HA -0.35 0.01 0.52 -0.75 4.39 3.81 1zatA1 THR 366 HB -0.25 0.12 0.13 -0.04 4.32 4.28 1zatA1 THR 366 HG23 -0.28 -0.04 -0.26 -0.04 1.22 0.60 1zatA1 ASP 367 H -0.25 0.08 0.21 -0.55 8.40 7.89 1zatA1 ASP 367 HA -0.23 0.14 0.75 -0.75 4.63 4.54 1zatA1 ASP 367 HB2 -0.04 -0.06 0.00 -0.04 2.71 2.57 1zatA1 ASP 367 HB3 0.03 0.04 -0.03 -0.04 2.70 2.70 1zatA1 ILE 368 H -0.04 0.82 0.47 -0.55 8.25 8.95 1zatA1 ILE 368 HA 0.09 0.20 0.78 -0.75 4.18 4.50 1zatA1 ILE 368 HB -0.04 0.06 -0.06 -0.04 1.89 1.80 1zatA1 ILE 368 HG12 -0.11 -0.02 -0.42 -0.04 1.49 0.91 1zatA1 ILE 368 HG13 -0.11 0.07 -0.54 -0.04 1.21 0.59 1zatA1 ILE 368 HG23 -0.18 0.00 -0.35 -0.04 0.93 0.36 1zatA1 ILE 368 HD13 -0.07 -0.02 -0.52 -0.04 0.88 0.24 1zatA1 VAL 369 H 0.08 0.52 0.21 -0.55 8.24 8.50 1zatA1 VAL 369 HA 0.08 0.11 0.96 -0.75 4.13 4.53 1zatA1 VAL 369 HB -0.06 -0.03 0.17 -0.04 2.12 2.15 1zatA1 VAL 369 HG13 0.07 0.04 -0.12 -0.04 0.97 0.92 1zatA1 VAL 369 HG23 -0.10 0.01 -0.07 -0.04 0.95 0.75 1zatA1 SER 370 H -0.00 0.12 0.07 -0.55 8.46 8.10 1zatA1 SER 370 HA -0.02 0.23 0.71 -0.75 4.49 4.65 1zatA1 SER 370 HB2 -0.11 -0.03 0.15 -0.04 3.95 3.92 1zatA1 SER 370 HB3 -0.15 -0.04 0.02 -0.04 3.93 3.72 1zatA1 GLY 371 H 0.01 0.13 0.08 -0.55 8.43 8.11 1zatA1 GLY 371 HA2 0.08 -0.16 0.28 -0.51 4.01 3.69 1zatA1 GLY 371 HA3 0.07 0.27 0.23 -0.51 4.01 4.08 1zatA1 LYS 372 H 0.07 0.61 0.01 -0.55 8.42 8.55 1zatA1 LYS 372 HA 0.27 0.34 0.42 -0.75 4.32 4.58 1zatA1 LYS 372 HB2 0.02 0.02 0.10 -0.04 1.87 1.96 1zatA1 LYS 372 HB3 0.02 0.02 0.08 -0.04 1.79 1.86 1zatA1 LYS 372 HG2 -0.05 0.36 0.02 -0.04 1.46 1.75 1zatA1 LYS 372 HG3 0.02 -0.43 -0.15 -0.04 1.46 0.86 1zatA1 LYS 372 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 1zatA1 LYS 372 HD3 -0.10 0.13 -0.03 -0.04 1.68 1.64 1zatA1 LYS 372 HE2 -0.03 -0.12 -0.05 -0.04 2.99 2.75 1zatA1 LYS 372 HE3 -0.08 0.02 -0.02 -0.04 2.99 2.87 1zatA1 PRO 373 HA 0.30 0.05 0.28 -0.51 4.44 4.56 1zatA1 PRO 373 HB2 0.03 0.01 0.04 -0.04 2.28 2.33 1zatA1 PRO 373 HB3 0.10 -0.01 0.07 -0.04 2.02 2.14 1zatA1 PRO 373 HG2 -0.19 0.05 0.13 -0.04 2.03 1.98 1zatA1 PRO 373 HG3 -0.06 -0.01 0.06 -0.04 2.03 1.98 1zatA1 PRO 373 HD2 -0.03 0.17 0.23 -0.04 3.68 4.02 1zatA1 PRO 373 HD3 0.02 0.22 0.14 -0.04 3.65 3.99 1zatA1 THR 374 H 0.06 0.06 -0.41 -0.55 8.28 7.44 1zatA1 THR 374 HA 0.06 0.08 0.56 -0.75 4.39 4.33 1zatA1 THR 374 HB 0.04 0.00 -0.02 -0.04 4.32 4.30 1zatA1 THR 374 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 1zatA1 THR 375 H 0.06 0.15 -0.32 -0.55 8.28 7.63 1zatA1 THR 375 HA 0.08 0.16 0.75 -0.75 4.39 4.64 1zatA1 THR 375 HB 0.11 0.17 0.00 -0.04 4.32 4.57 1zatA1 THR 375 HG23 0.09 -0.03 -0.14 -0.04 1.22 1.10 1zatA1 PRO 376 HA 0.08 0.09 0.20 -0.51 4.44 4.29 1zatA1 PRO 376 HB2 0.05 -0.04 -0.23 -0.04 2.28 2.02 1zatA1 PRO 376 HB3 0.06 -0.03 -0.09 -0.04 2.02 1.92 1zatA1 PRO 376 HG2 0.08 -0.05 -0.06 -0.04 2.03 1.95 1zatA1 PRO 376 HG3 0.12 0.24 -0.15 -0.04 2.03 2.20 1zatA1 PRO 376 HD2 0.07 0.01 -0.03 -0.04 3.68 3.69 1zatA1 PRO 376 HD3 0.08 0.30 -0.94 -0.04 3.65 3.05 1zatA1 THR 377 H -0.02 0.07 0.11 -0.55 8.28 7.89 1zatA1 THR 377 HA 0.01 0.15 0.57 -0.75 4.39 4.36 1zatA1 THR 377 HB -0.08 -0.10 0.12 -0.04 4.32 4.23 1zatA1 THR 377 HG23 -0.04 0.03 -0.10 -0.04 1.22 1.07 1zatA1 PRO 378 HA 0.08 0.01 0.45 -0.51 4.44 4.47 1zatA1 PRO 378 HB2 0.21 0.11 -0.01 -0.04 2.28 2.55 1zatA1 PRO 378 HB3 0.10 0.04 0.08 -0.04 2.02 2.20 1zatA1 PRO 378 HG2 -0.00 -0.02 0.02 -0.04 2.03 1.98 1zatA1 PRO 378 HG3 0.03 -0.04 0.04 -0.04 2.03 2.03 1zatA1 PRO 378 HD2 -0.03 -0.00 0.21 -0.04 3.68 3.81 1zatA1 PRO 378 HD3 0.04 0.30 0.25 -0.04 3.65 4.19 1zatA1 ALA 379 H 0.10 0.06 0.16 -0.55 8.40 8.17 1zatA1 ALA 379 HA 0.15 0.08 0.53 -0.75 4.34 4.35 1zatA1 ALA 379 HB3 0.07 -0.02 0.16 -0.04 1.41 1.58 1zatA1 GLY 380 H 0.04 0.61 0.43 -0.55 8.43 8.96 1zatA1 GLY 380 HA2 -0.22 0.21 0.19 -0.51 4.01 3.68 1zatA1 GLY 380 HA3 -0.59 0.15 0.53 -0.51 4.01 3.60 1zatA1 VAL 381 H -0.40 0.38 0.05 -0.55 8.24 7.73 1zatA1 VAL 381 HA -0.20 0.07 0.83 -0.75 4.13 4.07 1zatA1 VAL 381 HB -0.16 -0.07 0.30 -0.04 2.12 2.14 1zatA1 VAL 381 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 1zatA1 VAL 381 HG23 -0.15 0.05 -0.02 -0.04 0.95 0.78 1zatA1 PHE 382 H 0.01 0.76 0.37 -0.55 8.34 8.93 1zatA1 PHE 382 HA 0.12 -0.08 0.98 -0.75 4.62 4.88 1zatA1 PHE 382 HB2 -0.02 0.07 0.11 -0.04 3.15 3.27 1zatA1 PHE 382 HB3 -0.04 0.28 0.30 -0.04 3.06 3.55 1zatA1 PHE 382 HD2 -0.06 0.04 0.03 -0.04 7.28 7.25 1zatA1 PHE 382 HE2 -0.02 0.09 -0.16 -0.04 7.38 7.25 1zatA1 PHE 382 HZ 0.01 0.09 -0.29 -0.04 7.32 7.09 1zatA1 TYR 383 H 0.24 0.47 0.31 -0.55 8.29 8.75 1zatA1 TYR 383 HA -0.10 0.15 0.54 -0.75 4.56 4.41 1zatA1 TYR 383 HB2 -0.32 0.14 -0.36 -0.04 3.06 2.48 1zatA1 TYR 383 HB3 -0.42 0.05 -0.31 -0.04 2.98 2.26 1zatA1 TYR 383 HD2 0.09 -0.06 -0.25 -0.04 7.15 6.89 1zatA1 TYR 383 HE2 0.14 0.04 -0.13 -0.04 6.85 6.86 1zatA1 VAL 384 H -0.05 0.64 0.08 -0.55 8.24 8.36 1zatA1 VAL 384 HA -0.39 0.26 0.64 -0.75 4.13 3.89 1zatA1 VAL 384 HB -0.14 -0.05 0.23 -0.04 2.12 2.12 1zatA1 VAL 384 HG13 -0.31 0.01 -0.10 -0.04 0.97 0.53 1zatA1 VAL 384 HG23 -0.21 0.01 -0.06 -0.04 0.95 0.65 1zatA1 TRP 385 H -0.59 0.47 0.31 -0.55 7.97 7.61 1zatA1 TRP 385 HA -0.20 0.10 0.71 -0.75 4.62 4.48 1zatA1 TRP 385 HB2 0.03 -0.04 0.09 -0.04 3.23 3.26 1zatA1 TRP 385 HB3 -0.92 0.00 -0.03 -0.04 3.23 2.24 1zatA1 TRP 385 HD1 -0.89 0.17 -0.13 -0.04 7.22 6.32 1zatA1 TRP 385 HE1 -0.44 0.06 -0.13 -0.04 10.20 9.65 1zatA1 TRP 385 HE3 0.14 -0.01 -0.20 -0.04 7.59 7.49 1zatA1 TRP 385 HZ2 0.19 -0.02 0.02 -0.04 7.44 7.60 1zatA1 TRP 385 HZ3 0.16 -0.03 -0.06 -0.04 7.13 7.16 1zatA1 TRP 385 HH2 0.22 -0.03 -0.04 -0.04 7.19 7.30 1zatA1 ASN 386 H -0.65 0.30 0.01 -0.55 8.53 7.65 1zatA1 ASN 386 HA -0.12 0.09 0.52 -0.75 4.76 4.50 1zatA1 ASN 386 HB2 -0.10 0.11 -0.22 -0.04 2.88 2.63 1zatA1 ASN 386 HB3 -0.96 -0.05 -0.08 -0.04 2.79 1.66 1zatA1 ASN 386 HD21 0.03 0.00 -0.10 -0.04 7.03 6.93 1zatA1 ASN 386 HD22 -0.18 -0.04 -0.12 -0.04 7.74 7.36 1zatA1 LYS 387 H -0.11 0.23 0.15 -0.55 8.42 8.14 1zatA1 LYS 387 HA -0.17 0.34 1.02 -0.75 4.32 4.75 1zatA1 LYS 387 HB2 -0.16 -0.06 0.11 -0.04 1.87 1.72 1zatA1 LYS 387 HB3 -0.40 0.03 0.01 -0.04 1.79 1.38 1zatA1 LYS 387 HG2 -0.50 0.05 0.01 -0.04 1.46 0.98 1zatA1 LYS 387 HG3 -0.30 -0.13 -0.41 -0.04 1.46 0.58 1zatA1 LYS 387 HD2 -0.38 0.15 -0.13 -0.04 1.69 1.28 1zatA1 LYS 387 HD3 -0.31 -0.12 -0.04 -0.04 1.68 1.17 1zatA1 LYS 387 HE2 -1.45 -0.13 -0.03 -0.04 2.99 1.34 1zatA1 LYS 387 HE3 -1.41 -0.07 0.03 -0.04 2.99 1.50 1zatA1 GLU 388 H 0.27 0.67 0.33 -0.55 8.60 9.32 1zatA1 GLU 388 HA 0.17 0.18 0.96 -0.75 4.29 4.84 1zatA1 GLU 388 HB2 0.36 -0.06 -0.00 -0.04 2.09 2.34 1zatA1 GLU 388 HB3 0.17 0.07 -0.11 -0.04 1.99 2.08 1zatA1 GLU 388 HG2 0.11 0.06 0.02 -0.04 2.34 2.49 1zatA1 GLU 388 HG3 0.10 -0.04 -0.30 -0.04 2.34 2.05 1zatA1 GLU 389 H 0.06 0.20 0.16 -0.55 8.60 8.48 1zatA1 GLU 389 HA -0.30 0.28 1.01 -0.75 4.29 4.53 1zatA1 GLU 389 HB2 -0.07 -0.02 0.10 -0.04 2.09 2.05 1zatA1 GLU 389 HB3 -0.30 0.02 0.13 -0.04 1.99 1.80 1zatA1 GLU 389 HG2 -0.55 0.05 -0.03 -0.04 2.34 1.76 1zatA1 GLU 389 HG3 0.11 -0.04 -0.12 -0.04 2.34 2.24 1zatA1 ASP 390 H -0.32 0.50 0.31 -0.55 8.40 8.34 1zatA1 ASP 390 HA -0.14 0.11 0.48 -0.75 4.63 4.33 1zatA1 ASP 390 HB2 -0.09 0.07 -0.01 -0.04 2.71 2.64 1zatA1 ASP 390 HB3 -0.09 -0.02 0.17 -0.04 2.70 2.72 1zatA1 ALA 391 H -0.07 0.15 -0.18 -0.55 8.40 7.75 1zatA1 ALA 391 HA -0.05 0.20 0.65 -0.75 4.34 4.39 1zatA1 ALA 391 HB3 -0.06 -0.04 -0.13 -0.04 1.41 1.14 1zatA1 THR 392 H -0.16 0.17 -0.04 -0.55 8.28 7.70 1zatA1 THR 392 HA -0.18 0.08 0.74 -0.75 4.39 4.28 1zatA1 THR 392 HB -0.11 -0.03 0.08 -0.04 4.32 4.23 1zatA1 THR 392 HG23 -0.12 0.03 -0.19 -0.04 1.22 0.90 1zatA1 LEU 393 H -0.32 0.14 0.02 -0.55 8.37 7.66 1zatA1 LEU 393 HA -0.34 -0.04 0.36 -0.75 4.35 3.59 1zatA1 LEU 393 HB2 -0.20 0.19 0.04 -0.04 1.64 1.63 1zatA1 LEU 393 HB3 -0.16 -0.03 -0.01 -0.04 1.64 1.40 1zatA1 LEU 393 HG -0.53 -0.03 -0.08 -0.04 1.64 0.97 1zatA1 LEU 393 HD13 -1.69 -0.01 -0.08 -0.04 0.93 -0.89 1zatA1 LEU 393 HD23 -0.67 -0.02 -0.10 -0.04 0.89 0.06 1zatA1 LYS 394 H -0.19 0.14 0.17 -0.55 8.42 7.99 1zatA1 LYS 394 HA -0.48 0.37 0.82 -0.75 4.32 4.28 1zatA1 LYS 394 HB2 -0.16 -0.09 0.08 -0.04 1.87 1.65 1zatA1 LYS 394 HB3 -0.24 -0.04 0.04 -0.04 1.79 1.52 1zatA1 LYS 394 HG2 -0.19 0.12 0.11 -0.04 1.46 1.46 1zatA1 LYS 394 HG3 -0.15 0.16 -0.34 -0.04 1.46 1.08 1zatA1 LYS 394 HD2 -0.10 -0.06 -0.03 -0.04 1.69 1.47 1zatA1 LYS 394 HD3 -0.13 -0.04 -0.01 -0.04 1.68 1.47 1zatA1 LYS 394 HE2 -0.08 -0.07 -0.03 -0.04 2.99 2.78 1zatA1 LYS 394 HE3 -0.10 -0.01 -0.04 -0.04 2.99 2.80 1zatA1 GLY 395 H -1.31 0.29 0.25 -0.55 8.43 7.11 1zatA1 GLY 395 HA2 -0.31 0.11 0.57 -0.51 4.01 3.87 1zatA1 GLY 395 HA3 -0.57 0.06 0.35 -0.51 4.01 3.33 1zatA1 THR 396 H 0.00 0.18 0.13 -0.55 8.28 8.04 1zatA1 THR 396 HA -0.03 0.19 0.64 -0.75 4.39 4.43 1zatA1 THR 396 HB 0.06 0.04 -0.04 -0.04 4.32 4.34 1zatA1 THR 396 HG23 0.02 -0.13 -0.02 -0.04 1.22 1.05 1zatA1 ASN 397 H 0.09 0.07 -0.22 -0.55 8.53 7.92 1zatA1 ASN 397 HA 0.24 0.17 0.63 -0.75 4.76 5.06 1zatA1 ASN 397 HB2 0.10 0.31 -0.11 -0.04 2.88 3.14 1zatA1 ASN 397 HB3 0.11 -0.05 0.05 -0.04 2.79 2.86 1zatA1 ASN 397 HD21 0.19 -0.07 -0.11 -0.04 7.03 7.00 1zatA1 ASN 397 HD22 0.11 -0.03 -0.03 -0.04 7.74 7.75 1zatA1 GLY 400 HA2 0.03 -0.17 0.44 -0.51 4.01 3.81 1zatA1 GLY 400 HA3 0.02 -0.10 0.30 -0.51 4.01 3.72 1zatA1 THR 401 H 0.01 0.03 0.04 -0.55 8.28 7.81 1zatA1 THR 401 HA -0.00 -0.01 0.37 -0.75 4.39 3.99 1zatA1 THR 401 HB 0.04 0.17 0.47 -0.04 4.32 4.95 1zatA1 THR 401 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 1zatA1 PRO 402 HA -0.13 0.34 0.69 -0.51 4.44 4.83 1zatA1 PRO 402 HB2 -0.09 -0.04 0.02 -0.04 2.28 2.13 1zatA1 PRO 402 HB3 -0.16 0.09 0.17 -0.04 2.02 2.08 1zatA1 PRO 402 HG2 -0.06 0.02 0.08 -0.04 2.03 2.02 1zatA1 PRO 402 HG3 -0.07 0.02 0.08 -0.04 2.03 2.01 1zatA1 PRO 402 HD2 -0.03 0.12 0.19 -0.04 3.68 3.91 1zatA1 PRO 402 HD3 -0.02 -0.06 0.23 -0.04 3.65 3.76 1zatA1 TYR 403 H -0.51 0.32 0.26 -0.55 8.29 7.81 1zatA1 TYR 403 HA -0.12 0.13 0.76 -0.75 4.56 4.57 1zatA1 TYR 403 HB2 -0.19 -0.09 -0.04 -0.04 3.06 2.70 1zatA1 TYR 403 HB3 -0.13 0.13 -0.22 -0.04 2.98 2.72 1zatA1 TYR 403 HD2 -0.28 0.14 -0.54 -0.04 7.15 6.43 1zatA1 TYR 403 HE2 -0.43 0.09 -0.20 -0.04 6.85 6.27 1zatA1 GLU 404 H -0.02 0.03 0.06 -0.55 8.60 8.12 1zatA1 SER 405 H -0.18 0.01 0.09 -0.55 8.46 7.84 1zatA1 SER 405 HA -0.36 0.01 0.41 -0.75 4.49 3.79 1zatA1 SER 405 HB2 -1.16 0.01 0.02 -0.04 3.95 2.78 1zatA1 SER 405 HB3 -0.66 -0.05 -0.06 -0.04 3.93 3.12 1zatA1 PRO 406 HA -0.13 0.13 0.58 -0.51 4.44 4.51 1zatA1 PRO 406 HB2 -0.04 -0.06 -0.02 -0.04 2.28 2.12 1zatA1 PRO 406 HB3 -0.07 0.12 0.05 -0.04 2.02 2.08 1zatA1 PRO 406 HG2 -0.07 0.02 0.02 -0.04 2.03 1.96 1zatA1 PRO 406 HG3 -0.09 0.08 -0.04 -0.04 2.03 1.93 1zatA1 PRO 406 HD2 -0.12 0.07 0.17 -0.04 3.68 3.76 1zatA1 PRO 406 HD3 -0.15 -0.02 0.10 -0.04 3.65 3.55 1zatA1 VAL 407 H -0.10 0.72 0.21 -0.55 8.24 8.52 1zatA1 VAL 407 HA 0.08 0.13 0.89 -0.75 4.13 4.47 1zatA1 VAL 407 HB -0.18 -0.05 -0.13 -0.04 2.12 1.73 1zatA1 VAL 407 HG13 0.12 -0.05 -0.19 -0.04 0.97 0.80 1zatA1 VAL 407 HG23 -0.27 0.08 -0.21 -0.04 0.95 0.51 1zatA1 ASN 408 H 0.02 0.14 0.19 -0.55 8.53 8.33 1zatA1 ASN 408 HA -0.26 0.09 0.68 -0.75 4.76 4.51 1zatA1 ASN 408 HB2 -0.01 -0.04 0.19 -0.04 2.88 2.98 1zatA1 ASN 408 HB3 -0.62 0.05 0.04 -0.04 2.79 2.23 1zatA1 ASN 408 HD21 -0.00 0.04 0.01 -0.04 7.03 7.04 1zatA1 ASN 408 HD22 0.03 -0.04 0.06 -0.04 7.74 7.76 1zatA1 TYR 409 H 0.11 0.05 0.06 -0.55 8.29 7.96 1zatA1 TYR 409 HA -0.14 0.34 1.00 -0.75 4.56 5.00 1zatA1 TYR 409 HB2 0.02 -0.16 0.04 -0.04 3.06 2.93 1zatA1 TYR 409 HB3 -0.01 0.12 -0.02 -0.04 2.98 3.04 1zatA1 TYR 409 HD2 -1.28 -0.03 -0.06 -0.04 7.15 5.74 1zatA1 TYR 409 HE2 -0.31 0.01 -0.03 -0.04 6.85 6.48 1zatA1 TRP 410 H 0.42 0.84 0.32 -0.55 7.97 9.00 1zatA1 TRP 410 HA 0.14 0.21 0.96 -0.75 4.62 5.18 1zatA1 TRP 410 HB2 0.02 -0.07 -0.18 -0.04 3.23 2.97 1zatA1 TRP 410 HB3 0.03 -0.02 0.06 -0.04 3.23 3.25 1zatA1 TRP 410 HD1 -0.06 -0.02 -0.15 -0.04 7.22 6.95 1zatA1 TRP 410 HE1 -0.05 0.01 -0.11 -0.04 10.20 10.00 1zatA1 TRP 410 HE3 0.20 0.14 -0.06 -0.04 7.59 7.83 1zatA1 TRP 410 HZ2 0.05 0.01 -0.17 -0.04 7.44 7.30 1zatA1 TRP 410 HZ3 0.28 -0.04 -0.46 -0.04 7.13 6.87 1zatA1 TRP 410 HH2 0.09 0.15 -0.22 -0.04 7.19 7.17 1zatA1 MET 411 H -0.33 0.44 0.14 -0.55 8.47 8.18 1zatA1 MET 411 HA -0.57 0.40 0.96 -0.75 4.52 4.56 1zatA1 MET 411 HB2 -0.25 -0.10 0.20 -0.04 2.15 1.96 1zatA1 MET 411 HB3 -0.37 0.02 0.09 -0.04 2.03 1.73 1zatA1 MET 411 HG2 -0.25 0.13 0.03 -0.04 2.63 2.50 1zatA1 MET 411 HG3 0.08 -0.09 -0.35 -0.04 2.56 2.17 1zatA1 MET 411 HE3 -0.53 0.02 -0.05 -0.04 2.10 1.51 1zatA1 PRO 412 HA -1.11 0.10 0.60 -0.51 4.44 3.53 1zatA1 PRO 412 HB2 -2.32 0.02 0.03 -0.04 2.28 -0.04 1zatA1 PRO 412 HB3 -0.45 0.05 0.05 -0.04 2.02 1.62 1zatA1 PRO 412 HG2 -1.23 0.04 -0.06 -0.04 2.03 0.74 1zatA1 PRO 412 HG3 -1.53 0.01 -0.09 -0.04 2.03 0.38 1zatA1 PRO 412 HD2 -1.17 0.18 0.20 -0.04 3.68 2.84 1zatA1 PRO 412 HD3 -1.19 0.13 -0.23 -0.04 3.65 2.32 1zatA1 ILE 413 H -0.33 0.39 0.41 -0.55 8.25 8.17 1zatA1 ILE 413 HA -0.26 0.52 1.00 -0.75 4.18 4.68 1zatA1 ILE 413 HB -0.08 -0.11 0.01 -0.04 1.89 1.67 1zatA1 ILE 413 HG12 -0.32 0.01 -0.23 -0.04 1.49 0.91 1zatA1 ILE 413 HG13 -0.57 -0.01 -0.45 -0.04 1.21 0.14 1zatA1 ILE 413 HG23 -0.28 0.02 -0.27 -0.04 0.93 0.37 1zatA1 ILE 413 HD13 -0.20 0.01 -0.18 -0.04 0.88 0.47 1zatA1 ASP 414 H 0.04 0.13 0.24 -0.55 8.40 8.26 1zatA1 ASP 414 HA -0.35 0.20 0.84 -0.75 4.63 4.57 1zatA1 ASP 414 HB2 -0.47 0.09 -0.14 -0.04 2.71 2.15 1zatA1 ASP 414 HB3 -0.04 -0.03 0.10 -0.04 2.70 2.69 1zatA1 TRP 415 H 0.02 0.20 0.16 -0.55 7.97 7.80 1zatA1 TRP 415 HA -0.03 0.23 0.85 -0.75 4.62 4.91 1zatA1 TRP 415 HB2 0.02 0.02 0.05 -0.04 3.23 3.28 1zatA1 TRP 415 HB3 -0.05 0.03 0.17 -0.04 3.23 3.33 1zatA1 TRP 415 HD1 0.03 0.02 -0.00 -0.04 7.22 7.23 1zatA1 TRP 415 HE1 0.03 0.08 0.03 -0.04 10.20 10.30 1zatA1 TRP 415 HE3 -0.80 0.03 0.02 -0.04 7.59 6.79 1zatA1 TRP 415 HZ2 0.08 0.05 -0.02 -0.04 7.44 7.50 1zatA1 TRP 415 HZ3 -2.96 0.00 -0.06 -0.04 7.13 4.06 1zatA1 TRP 415 HH2 -0.40 0.02 -0.05 -0.04 7.19 6.72 1zatA1 THR 416 H 0.18 -0.04 -0.06 -0.55 8.28 7.81 1zatA1 THR 416 HA 0.20 0.33 1.00 -0.75 4.39 5.16 1zatA1 THR 416 HB 0.13 0.08 0.17 -0.04 4.32 4.66 1zatA1 THR 416 HG23 0.17 -0.00 -0.11 -0.04 1.22 1.23 1zatA1 GLY 417 H 0.31 0.13 -0.24 -0.55 8.43 8.09 1zatA1 GLY 417 HA2 0.38 0.03 0.24 -0.51 4.01 4.16 1zatA1 GLY 417 HA3 0.23 0.26 0.71 -0.51 4.01 4.71 1zatA1 VAL 418 H 0.13 -0.02 -0.32 -0.55 8.24 7.49 1zatA1 VAL 418 HA 0.20 0.07 0.29 -0.75 4.13 3.93 1zatA1 VAL 418 HB -0.19 -0.13 -0.02 -0.04 2.12 1.74 1zatA1 VAL 418 HG13 -0.13 0.05 -0.17 -0.04 0.97 0.68 1zatA1 VAL 418 HG23 0.02 0.03 -0.07 -0.04 0.95 0.89 1zatA1 GLY 419 H 0.16 0.22 0.22 -0.55 8.43 8.49 1zatA1 GLY 419 HA2 -0.32 0.03 0.49 -0.51 4.01 3.70 1zatA1 GLY 419 HA3 -0.73 0.09 0.34 -0.51 4.01 3.21 1zatA1 ILE 420 H -0.34 0.67 0.29 -0.55 8.25 8.32 1zatA1 ILE 420 HA -0.06 0.20 0.97 -0.75 4.18 4.54 1zatA1 ILE 420 HB -0.12 0.01 0.09 -0.04 1.89 1.83 1zatA1 ILE 420 HG12 -0.08 0.02 -0.12 -0.04 1.49 1.26 1zatA1 ILE 420 HG13 -0.14 -0.08 -0.19 -0.04 1.21 0.75 1zatA1 ILE 420 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.71 1zatA1 ILE 420 HD13 -0.09 0.01 -0.13 -0.04 0.88 0.63 1zatA1 HIS 421 H -0.09 0.57 0.26 -0.55 8.41 8.60 1zatA1 HIS 421 HA 0.23 0.15 0.50 -0.75 4.63 4.76 1zatA1 HIS 421 HB2 0.29 0.01 0.19 -0.04 3.26 3.71 1zatA1 HIS 421 HB3 0.71 0.01 -0.07 -0.04 3.20 3.81 1zatA1 HIS 421 HD2 0.36 -0.02 -0.27 -0.04 6.97 7.00 1zatA1 HIS 421 HE1 0.36 -0.03 -0.18 -0.04 7.75 7.85 1zatA1 ASP 422 H 0.28 0.12 0.23 -0.55 8.40 8.48 1zatA1 ASP 422 HA 0.04 0.28 0.55 -0.75 4.63 4.75 1zatA1 ASP 422 HB2 0.04 -0.01 0.10 -0.04 2.71 2.79 1zatA1 ASP 422 HB3 0.11 0.04 0.13 -0.04 2.70 2.93 1zatA1 SER 423 H -0.07 0.62 0.20 -0.55 8.46 8.66 1zatA1 SER 423 HA -1.42 0.20 0.80 -0.75 4.49 3.32 1zatA1 SER 423 HB2 -0.19 -0.11 0.07 -0.04 3.95 3.67 1zatA1 SER 423 HB3 -0.25 0.04 0.07 -0.04 3.93 3.75 1zatA1 ASP 424 H -0.34 0.24 -0.25 -0.55 8.40 7.50 1zatA1 ASP 424 HA -0.05 0.03 0.39 -0.75 4.63 4.24 1zatA1 ASP 424 HB2 0.09 -0.04 0.10 -0.04 2.71 2.82 1zatA1 ASP 424 HB3 0.35 0.04 0.08 -0.04 2.70 3.13 1zatA1 TRP 425 H -0.14 0.06 -0.33 -0.55 7.97 7.01 1zatA1 TRP 425 HA -0.00 0.10 0.43 -0.75 4.62 4.39 1zatA1 TRP 425 HB2 -0.02 0.03 0.14 -0.04 3.23 3.34 1zatA1 TRP 425 HB3 -0.01 -0.03 0.05 -0.04 3.23 3.19 1zatA1 TRP 425 HD1 -0.03 0.04 -0.14 -0.04 7.22 7.05 1zatA1 TRP 425 HE1 0.00 0.04 -0.11 -0.04 10.20 10.09 1zatA1 TRP 425 HE3 -0.00 -0.06 0.01 -0.04 7.59 7.49 1zatA1 TRP 425 HZ2 0.14 -0.02 -0.08 -0.04 7.44 7.44 1zatA1 TRP 425 HZ3 -0.05 0.14 0.07 -0.04 7.13 7.25 1zatA1 TRP 425 HH2 -0.20 0.05 -0.05 -0.04 7.19 6.95 1zatA1 GLN 426 H -0.35 0.54 -0.56 -0.55 8.47 7.55 1zatA1 GLN 426 HA -0.19 0.19 0.92 -0.75 4.36 4.52 1zatA1 GLN 426 HB2 -0.70 0.10 0.07 -0.04 2.15 1.58 1zatA1 GLN 426 HB3 -0.81 0.02 -0.10 -0.04 2.02 1.09 1zatA1 GLN 426 HG2 -0.60 -0.07 -0.32 -0.04 2.40 1.37 1zatA1 GLN 426 HG3 -0.55 -0.11 -0.06 -0.04 2.39 1.63 1zatA1 GLN 426 HE21 -0.06 0.38 0.04 -0.04 6.97 7.29 1zatA1 GLN 426 HE22 -0.10 -0.14 -0.05 -0.04 7.69 7.37 1zatA1 PRO 427 HA -0.01 0.10 0.55 -0.51 4.44 4.57 1zatA1 PRO 427 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.23 1zatA1 PRO 427 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1zatA1 PRO 427 HG2 -0.06 -0.02 0.11 -0.04 2.03 2.01 1zatA1 PRO 427 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 1zatA1 PRO 427 HD2 -0.11 0.12 0.28 -0.04 3.68 3.92 1zatA1 PRO 427 HD3 -0.03 0.24 0.14 -0.04 3.65 3.96 1zatA1 GLU 428 H -0.17 0.21 -0.02 -0.55 8.60 8.08 1zatA1 GLU 428 HA 0.06 0.15 0.84 -0.75 4.29 4.59 1zatA1 TYR 429 H 0.21 0.17 0.12 -0.55 8.29 8.24 1zatA1 TYR 429 HA -0.03 0.21 0.77 -0.75 4.56 4.76 1zatA1 TYR 429 HB2 -0.07 -0.05 -0.11 -0.04 3.06 2.79 1zatA1 TYR 429 HB3 -0.07 -0.01 -0.33 -0.04 2.98 2.53 1zatA1 TYR 429 HD2 -0.09 -0.03 -0.21 -0.04 7.15 6.79 1zatA1 TYR 429 HE2 -0.14 0.01 -0.39 -0.04 6.85 6.29 1zatA1 GLY 430 H 0.12 0.38 0.09 -0.55 8.43 8.47 1zatA1 GLY 430 HA2 0.08 0.27 0.54 -0.51 4.01 4.39 1zatA1 GLY 430 HA3 0.08 0.05 0.73 -0.51 4.01 4.36 1zatA1 GLY 431 H 0.09 0.15 0.17 -0.55 8.43 8.29 1zatA1 GLY 431 HA2 0.10 0.07 0.35 -0.51 4.01 4.02 1zatA1 GLY 431 HA3 0.08 -0.04 0.37 -0.51 4.01 3.91 1zatA1 ASP 432 H 0.05 0.12 0.17 -0.55 8.40 8.19 1zatA1 ASP 432 HA 0.15 0.23 0.76 -0.75 4.63 5.01 1zatA1 ASP 432 HB2 -0.05 0.00 0.08 -0.04 2.71 2.70 1zatA1 ASP 432 HB3 -0.19 -0.00 0.15 -0.04 2.70 2.61 1zatA1 LEU 433 H 0.07 0.37 -0.11 -0.55 8.37 8.15 1zatA1 LEU 433 HA -0.06 -0.02 0.32 -0.75 4.35 3.84 1zatA1 LEU 433 HB2 0.07 0.15 0.05 -0.04 1.64 1.88 1zatA1 LEU 433 HB3 -0.01 0.04 -0.09 -0.04 1.64 1.54 1zatA1 LEU 433 HG -0.04 0.18 -0.28 -0.04 1.64 1.46 1zatA1 LEU 433 HD13 -0.04 -0.03 -0.01 -0.04 0.93 0.81 1zatA1 LEU 433 HD23 0.02 0.06 -0.19 -0.04 0.89 0.74 1zatA1 TRP 434 H 0.42 0.17 -0.30 -0.55 7.97 7.71 1zatA1 TRP 434 HA -0.03 0.06 0.11 -0.75 4.62 4.01 1zatA1 TRP 434 HB2 -0.01 0.21 -0.24 -0.04 3.23 3.14 1zatA1 TRP 434 HB3 -0.02 -0.16 0.04 -0.04 3.23 3.06 1zatA1 TRP 434 HD1 -0.00 0.04 -0.09 -0.04 7.22 7.12 1zatA1 TRP 434 HE1 0.01 0.06 0.05 -0.04 10.20 10.28 1zatA1 TRP 434 HE3 -0.00 0.16 -0.23 -0.04 7.59 7.48 1zatA1 TRP 434 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.38 1zatA1 TRP 434 HZ3 0.01 -0.00 -0.10 -0.04 7.13 7.00 1zatA1 TRP 434 HH2 0.02 -0.02 -0.03 -0.04 7.19 7.11 1zatA1 LYS 435 H -1.01 0.43 -0.30 -0.55 8.42 6.98 1zatA1 LYS 435 HA -0.56 0.05 0.54 -0.75 4.32 3.60 1zatA1 LYS 435 HB2 -0.63 0.09 0.10 -0.04 1.87 1.39 1zatA1 LYS 435 HB3 -0.48 -0.03 0.08 -0.04 1.79 1.32 1zatA1 LYS 435 HG2 -1.71 0.01 0.03 -0.04 1.46 -0.25 1zatA1 LYS 435 HG3 -2.58 -0.02 0.04 -0.04 1.46 -1.14 1zatA1 LYS 435 HD2 -0.41 -0.01 0.03 -0.04 1.69 1.26 1zatA1 LYS 435 HD3 -0.50 -0.01 0.02 -0.04 1.68 1.15 1zatA1 LYS 435 HE2 -0.38 -0.02 0.06 -0.04 2.99 2.61 1zatA1 LYS 435 HE3 -0.36 0.02 0.03 -0.04 2.99 2.65 1zatA1 THR 436 H -0.22 0.44 -0.18 -0.55 8.28 7.78 1zatA1 THR 436 HA -0.11 0.12 0.77 -0.75 4.39 4.41 1zatA1 THR 436 HB -0.09 -0.01 0.24 -0.04 4.32 4.41 1zatA1 THR 436 HG23 -0.05 -0.00 -0.08 -0.04 1.22 1.04 1zatA1 ARG 437 H -0.05 0.27 0.10 -0.55 8.46 8.22 1zatA1 ARG 437 HA -0.02 0.23 0.88 -0.75 4.34 4.69 1zatA1 ARG 437 HB2 0.01 0.01 0.18 -0.04 1.90 2.07 1zatA1 ARG 437 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.80 1zatA1 ARG 437 HG2 -0.04 -0.07 0.08 -0.04 1.67 1.60 1zatA1 ARG 437 HG3 -0.04 0.01 0.02 -0.04 1.67 1.61 1zatA1 ARG 437 HD2 -0.06 0.02 0.08 -0.04 3.22 3.21 1zatA1 ARG 437 HD3 -0.02 0.02 0.06 -0.04 3.22 3.23 1zatA1 GLY 438 H -0.01 0.23 -0.49 -0.55 8.43 7.62 1zatA1 GLY 438 HA2 0.12 -0.02 0.38 -0.51 4.01 3.98 1zatA1 GLY 438 HA3 0.12 0.22 0.32 -0.51 4.01 4.16 1zatA1 SER 439 H 0.09 0.48 0.00 -0.55 8.46 8.49 1zatA1 SER 439 HA 0.08 0.16 0.41 -0.75 4.49 4.39 1zatA1 SER 439 HB2 0.09 0.12 -0.04 -0.04 3.95 4.08 1zatA1 SER 439 HB3 0.08 0.01 -0.23 -0.04 3.93 3.76 1zatA1 HIS 440 H 0.21 0.11 0.10 -0.55 8.41 8.28 1zatA1 HIS 440 HA 0.05 0.21 0.69 -0.75 4.63 4.83 1zatA1 HIS 440 HB2 0.03 -0.08 0.04 -0.04 3.26 3.21 1zatA1 HIS 440 HB3 0.13 0.03 0.14 -0.04 3.20 3.46 1zatA1 HIS 440 HD2 0.13 0.02 0.07 -0.04 6.97 7.14 1zatA1 HIS 440 HE1 -0.46 -0.02 -0.10 -0.04 7.75 7.13 1zatA1 GLY 441 H 0.12 -0.04 -0.40 -0.55 8.43 7.56 1zatA1 GLY 441 HA2 0.08 0.12 0.06 -0.51 4.01 3.76 1zatA1 GLY 441 HA3 0.12 0.20 0.63 -0.51 4.01 4.45 1zatA1 CYS 442 H 0.18 0.03 -0.06 -0.55 8.50 8.10 1zatA1 CYS 442 HA 0.09 -0.01 0.50 -0.75 4.58 4.41 1zatA1 CYS 442 HB2 0.22 -0.08 -0.04 -0.04 2.97 3.03 1zatA1 CYS 442 HB3 0.00 0.12 -0.04 -0.04 2.97 3.01 1zatA1 ILE 443 H -0.05 0.70 0.34 -0.55 8.25 8.69 1zatA1 ILE 443 HA -0.05 0.13 0.75 -0.75 4.18 4.26 1zatA1 ILE 443 HB -0.08 -0.01 0.13 -0.04 1.89 1.89 1zatA1 ILE 443 HG12 -0.06 -0.02 -0.13 -0.04 1.49 1.25 1zatA1 ILE 443 HG13 -0.06 -0.01 -0.11 -0.04 1.21 0.98 1zatA1 ILE 443 HG23 -0.07 -0.02 -0.27 -0.04 0.93 0.53 1zatA1 ILE 443 HD13 -0.06 -0.00 -0.16 -0.04 0.88 0.62 1zatA1 ASN 444 H -0.05 0.68 0.20 -0.55 8.53 8.82 1zatA1 ASN 444 HA -0.20 0.15 0.55 -0.75 4.76 4.51 1zatA1 ASN 444 HB2 -0.04 0.01 0.25 -0.04 2.88 3.06 1zatA1 ASN 444 HB3 -0.12 -0.05 0.03 -0.04 2.79 2.61 1zatA1 ASN 444 HD21 0.14 -0.09 -0.07 -0.04 7.03 6.97 1zatA1 ASN 444 HD22 0.00 0.05 0.00 -0.04 7.74 7.76 1zatA1 THR 445 H -0.03 0.44 0.35 -0.55 8.28 8.50 1zatA1 THR 445 HA -0.15 0.29 0.95 -0.75 4.39 4.72 1zatA1 THR 445 HB -0.06 -0.09 -0.19 -0.04 4.32 3.94 1zatA1 THR 445 HG23 -0.18 0.02 -0.18 -0.04 1.22 0.84 1zatA1 PRO 446 HA -0.40 0.21 0.41 -0.51 4.44 4.16 1zatA1 PRO 446 HB2 -0.34 -0.17 0.16 -0.04 2.28 1.89 1zatA1 PRO 446 HB3 -0.41 0.10 0.11 -0.04 2.02 1.77 1zatA1 PRO 446 HG2 -0.60 0.04 0.11 -0.04 2.03 1.54 1zatA1 PRO 446 HG3 -1.96 0.09 0.04 -0.04 2.03 0.16 1zatA1 PRO 446 HD2 -0.43 0.05 0.18 -0.04 3.68 3.43 1zatA1 PRO 446 HD3 -0.74 0.32 0.25 -0.04 3.65 3.43 1zatA1 PRO 447 HA -0.00 -0.01 0.43 -0.51 4.44 4.34 1zatA1 PRO 447 HB2 -0.01 0.03 0.10 -0.04 2.28 2.36 1zatA1 PRO 447 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 1zatA1 PRO 447 HG2 -0.00 0.16 0.07 -0.04 2.03 2.22 1zatA1 PRO 447 HG3 -0.02 -0.10 0.01 -0.04 2.03 1.87 1zatA1 PRO 447 HD2 -0.01 0.17 0.18 -0.04 3.68 3.98 1zatA1 PRO 447 HD3 0.04 0.19 0.08 -0.04 3.65 3.93 1zatA1 SER 448 H -0.07 0.13 -0.22 -0.55 8.46 7.76 1zatA1 SER 448 HA -0.05 0.11 0.46 -0.75 4.49 4.26 1zatA1 SER 448 HB2 -0.06 0.05 0.01 -0.04 3.95 3.92 1zatA1 SER 448 HB3 -0.04 0.03 0.07 -0.04 3.93 3.95 1zatA1 VAL 449 H -0.14 0.16 -0.14 -0.55 8.24 7.57 1zatA1 VAL 449 HA -0.11 0.09 0.43 -0.75 4.13 3.78 1zatA1 VAL 449 HB -0.20 0.08 0.09 -0.04 2.12 2.05 1zatA1 VAL 449 HG13 -0.15 0.00 -0.19 -0.04 0.97 0.58 1zatA1 VAL 449 HG23 -0.17 -0.01 0.06 -0.04 0.95 0.79 1zatA1 MET 450 H -0.13 0.63 -0.17 -0.55 8.47 8.25 1zatA1 MET 450 HA -0.10 0.02 0.20 -0.75 4.52 3.88 1zatA1 MET 450 HB2 -0.05 0.03 -0.21 -0.04 2.15 1.89 1zatA1 MET 450 HB3 -0.03 0.09 -0.03 -0.04 2.03 2.02 1zatA1 MET 450 HG2 0.16 -0.21 -0.02 -0.04 2.63 2.52 1zatA1 MET 450 HG3 0.01 0.03 -0.20 -0.04 2.56 2.36 1zatA1 MET 450 HE3 0.12 -0.01 -0.17 -0.04 2.10 2.00 1zatA1 LYS 451 H -0.17 0.36 -0.49 -0.55 8.42 7.56 1zatA1 LYS 451 HA -1.02 0.01 0.38 -0.75 4.32 2.94 1zatA1 LYS 451 HB2 -0.13 -0.01 0.10 -0.04 1.87 1.78 1zatA1 LYS 451 HB3 -0.13 0.18 0.12 -0.04 1.79 1.92 1zatA1 LYS 451 HG2 -0.12 0.03 -0.26 -0.04 1.46 1.07 1zatA1 LYS 451 HG3 -0.20 -0.03 0.01 -0.04 1.46 1.21 1zatA1 LYS 451 HD2 0.06 -0.03 -0.00 -0.04 1.69 1.68 1zatA1 LYS 451 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 1zatA1 LYS 451 HE2 0.06 -0.00 -0.02 -0.04 2.99 2.99 1zatA1 LYS 451 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 1zatA1 GLU 452 H -0.14 0.37 -0.14 -0.55 8.60 8.15 1zatA1 GLU 452 HA -0.08 0.05 0.47 -0.75 4.29 3.98 1zatA1 GLU 452 HB2 -0.07 0.03 0.15 -0.04 2.09 2.15 1zatA1 GLU 452 HB3 -0.08 0.06 0.10 -0.04 1.99 2.03 1zatA1 GLU 452 HG2 -0.04 0.03 -0.03 -0.04 2.34 2.26 1zatA1 GLU 452 HG3 -0.04 -0.02 0.06 -0.04 2.34 2.30 1zatA1 LEU 453 H -0.13 0.53 -0.19 -0.55 8.37 8.04 1zatA1 LEU 453 HA -0.16 0.04 0.32 -0.75 4.35 3.79 1zatA1 LEU 453 HB2 -0.13 0.00 -0.10 -0.04 1.64 1.37 1zatA1 LEU 453 HB3 -0.11 0.06 0.10 -0.04 1.64 1.64 1zatA1 LEU 453 HG -0.22 0.03 -0.26 -0.04 1.64 1.15 1zatA1 LEU 453 HD13 -0.23 -0.01 -0.15 -0.04 0.93 0.50 1zatA1 LEU 453 HD23 -0.11 -0.02 -0.18 -0.04 0.89 0.55 1zatA1 PHE 454 H -0.06 0.67 -0.01 -0.55 8.34 8.39 1zatA1 PHE 454 HA -0.16 0.02 0.28 -0.75 4.62 4.01 1zatA1 PHE 454 HB2 -0.25 -0.02 0.07 -0.04 3.15 2.91 1zatA1 PHE 454 HB3 -0.50 0.07 0.07 -0.04 3.06 2.66 1zatA1 PHE 454 HD2 0.04 0.01 -0.29 -0.04 7.28 7.00 1zatA1 PHE 454 HE2 0.10 0.03 -0.03 -0.04 7.38 7.43 1zatA1 PHE 454 HZ 0.08 -0.05 -0.29 -0.04 7.32 7.02 1zatA1 GLY 455 H -0.01 0.30 -0.55 -0.55 8.43 7.62 1zatA1 GLY 455 HA2 0.12 -0.00 0.38 -0.51 4.01 3.99 1zatA1 GLY 455 HA3 0.02 -0.00 0.26 -0.51 4.01 3.78 1zatA1 MET 456 H -0.10 0.47 -0.24 -0.55 8.47 8.06 1zatA1 MET 456 HA -0.03 0.16 0.94 -0.75 4.52 4.84 1zatA1 MET 456 HB2 0.08 -0.10 0.08 -0.04 2.15 2.17 1zatA1 MET 456 HB3 0.01 -0.05 -0.00 -0.04 2.03 1.95 1zatA1 MET 456 HG2 -0.08 0.43 0.26 -0.04 2.63 3.19 1zatA1 MET 456 HG3 -0.18 -0.07 -0.09 -0.04 2.56 2.18 1zatA1 MET 456 HE3 0.04 -0.04 -0.25 -0.04 2.10 1.81 1zatA1 VAL 457 H -0.26 0.47 -0.06 -0.55 8.24 7.85 1zatA1 VAL 457 HA -0.32 0.01 0.63 -0.75 4.13 3.69 1zatA1 VAL 457 HB -0.35 -0.00 -0.02 -0.04 2.12 1.71 1zatA1 VAL 457 HG13 -0.24 -0.01 -0.21 -0.04 0.97 0.47 1zatA1 VAL 457 HG23 -0.78 -0.01 -0.12 -0.04 0.95 -0.00 1zatA1 GLU 458 H -0.04 0.10 0.16 -0.55 8.60 8.26 1zatA1 GLU 458 HA -0.09 0.08 0.45 -0.75 4.29 3.98 1zatA1 GLU 458 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 1zatA1 GLU 458 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 1zatA1 GLU 458 HG2 0.00 0.16 0.06 -0.04 2.34 2.52 1zatA1 GLU 458 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.34 1zatA1 LYS 459 H -0.05 0.07 0.14 -0.55 8.42 8.02 1zatA1 LYS 459 HA -0.09 0.11 0.47 -0.75 4.32 4.05 1zatA1 LYS 459 HB2 -0.06 -0.01 0.08 -0.04 1.87 1.83 1zatA1 LYS 459 HB3 0.02 -0.04 0.06 -0.04 1.79 1.79 1zatA1 LYS 459 HG2 0.08 0.07 -0.06 -0.04 1.46 1.50 1zatA1 LYS 459 HG3 -0.05 -0.05 -0.25 -0.04 1.46 1.08 1zatA1 LYS 459 HD2 0.09 0.16 -0.06 -0.04 1.69 1.84 1zatA1 LYS 459 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.57 1zatA1 LYS 459 HE2 0.08 -0.04 -0.00 -0.04 2.99 2.98 1zatA1 LYS 459 HE3 0.06 -0.03 -0.04 -0.04 2.99 2.94 1zatA1 GLY 460 H 0.05 0.85 0.30 -0.55 8.43 9.08 1zatA1 GLY 460 HA2 0.35 -0.00 0.28 -0.51 4.01 4.12 1zatA1 GLY 460 HA3 0.15 0.11 0.65 -0.51 4.01 4.40 1zatA1 THR 461 H 0.00 0.26 -0.28 -0.55 8.28 7.72 1zatA1 THR 461 HA 0.02 0.12 0.43 -0.75 4.39 4.20 1zatA1 THR 461 HB -0.03 -0.07 0.09 -0.04 4.32 4.26 1zatA1 THR 461 HG23 0.14 0.04 -0.16 -0.04 1.22 1.20 1zatA1 PRO 462 HA -0.22 0.19 0.65 -0.51 4.44 4.55 1zatA1 PRO 462 HB2 0.06 -0.12 0.09 -0.04 2.28 2.27 1zatA1 PRO 462 HB3 -0.08 0.06 0.11 -0.04 2.02 2.06 1zatA1 PRO 462 HG2 0.07 0.00 0.20 -0.04 2.03 2.27 1zatA1 PRO 462 HG3 -0.49 0.11 0.16 -0.04 2.03 1.77 1zatA1 PRO 462 HD2 0.10 0.20 0.38 -0.04 3.68 4.31 1zatA1 PRO 462 HD3 -0.03 0.20 0.35 -0.04 3.65 4.13 1zatA1 VAL 463 H 0.05 0.87 0.09 -0.55 8.24 8.70 1zatA1 VAL 463 HA 0.11 0.24 0.99 -0.75 4.13 4.72 1zatA1 VAL 463 HB 0.12 -0.12 -0.09 -0.04 2.12 1.99 1zatA1 VAL 463 HG13 0.06 -0.01 -0.24 -0.04 0.97 0.74 1zatA1 VAL 463 HG23 -0.01 0.03 -0.26 -0.04 0.95 0.66 1zatA1 LEU 464 H 0.03 0.53 0.26 -0.55 8.37 8.64 1zatA1 LEU 464 HA -0.06 0.23 1.01 -0.75 4.35 4.78 1zatA1 LEU 464 HB2 -0.51 -0.09 0.09 -0.04 1.64 1.09 1zatA1 LEU 464 HB3 -0.42 -0.00 -0.06 -0.04 1.64 1.11 1zatA1 LEU 464 HG -0.24 0.02 -0.18 -0.04 1.64 1.19 1zatA1 LEU 464 HD13 -0.59 0.02 -0.15 -0.04 0.93 0.16 1zatA1 LEU 464 HD23 -0.72 0.00 -0.11 -0.04 0.89 0.01 1zatA1 VAL 465 H 0.09 0.65 0.34 -0.55 8.24 8.78 1zatA1 VAL 465 HA 0.01 0.23 1.02 -0.75 4.13 4.64 1zatA1 VAL 465 HB 0.31 0.05 0.23 -0.04 2.12 2.68 1zatA1 VAL 465 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1zatA1 VAL 465 HG23 0.14 -0.00 -0.23 -0.04 0.95 0.81 1zatA1 PHE 466 H -0.45 0.49 0.17 -0.55 8.34 7.99 1zatA1 PHE 466 HA 0.01 0.23 0.65 -0.75 4.62 4.76 1zatA1 PHE 466 HB2 0.03 0.07 0.05 -0.04 3.15 3.25 1zatA1 PHE 466 HB3 -0.00 0.09 -0.18 -0.04 3.06 2.93 1zatA1 PHE 466 HD2 0.01 0.01 -0.24 -0.04 7.28 7.02 1zatA1 PHE 466 HE2 0.15 -0.01 -0.12 -0.04 7.38 7.36 1zatA1 PHE 466 HZ 0.24 -0.13 -0.08 -0.04 7.32 7.31