============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 3 0.840 14.459 -20.813 149.163 -99.200 -91.000 HIS 21 0.900 14.667 -24.017 146.464 -99.200 -91.000 TYR 22 0.840 8.015 -27.421 150.951 -99.200 -91.000 TYR 24 0.840 7.352 -16.467 158.343 -99.200 -91.000 TYR 30 0.840 4.888 -35.022 156.379 -99.200 -91.000 PHE 36 1.000 1.408 -48.963 156.791 -99.200 -91.000 HIS 42 0.900 -3.590 -34.808 156.762 -99.200 -91.000 TYR 45 0.840 3.596 -23.464 161.208 -99.200 -91.000 TRP 55 1.040 10.745 -28.369 157.712 -99.200 -91.000 TRP6 55 1.020 9.090 -27.559 156.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qzdA1 GLU 1190 HA -0.15 -0.13 0.21 -0.75 4.29 3.47 2qzdA1 GLU 1190 HB2 -0.11 -0.02 0.02 -0.04 2.09 1.93 2qzdA1 GLU 1190 HB3 -0.41 -0.01 -0.05 -0.04 1.99 1.49 2qzdA1 GLU 1190 HG2 -0.23 0.09 -0.15 -0.04 2.34 2.00 2qzdA1 GLU 1190 HG3 -0.08 -0.03 -0.01 -0.04 2.34 2.19 2qzdA1 ILE 1191 H -0.17 0.03 0.07 -0.55 8.25 7.63 2qzdA1 ILE 1191 HA -0.18 0.13 0.54 -0.75 4.18 3.92 2qzdA1 ILE 1191 HB -0.11 -0.11 0.02 -0.04 1.89 1.65 2qzdA1 ILE 1191 HG12 -0.08 0.21 -0.05 -0.04 1.49 1.53 2qzdA1 ILE 1191 HG13 -0.11 -0.02 -0.06 -0.04 1.21 0.99 2qzdA1 ILE 1191 HG23 -0.07 -0.00 -0.39 -0.04 0.93 0.43 2qzdA1 ILE 1191 HD13 -0.10 -0.04 -0.12 -0.04 0.88 0.59 2qzdA1 TYR 1192 H -0.03 0.18 0.19 -0.55 8.29 8.08 2qzdA1 TYR 1192 HA -0.01 0.26 0.97 -0.75 4.56 5.02 2qzdA1 TYR 1192 HB2 -0.06 -0.04 0.08 -0.04 3.06 2.99 2qzdA1 TYR 1192 HB3 -0.07 0.10 0.03 -0.04 2.98 3.00 2qzdA1 TYR 1192 HD2 0.03 0.02 -0.18 -0.04 7.15 6.98 2qzdA1 TYR 1192 HE2 0.13 -0.04 -0.13 -0.04 6.85 6.77 2qzdA1 CYS 1193 H 0.04 0.55 0.23 -0.55 8.50 8.76 2qzdA1 CYS 1193 HA -0.18 0.00 0.52 -0.75 4.58 4.17 2qzdA1 CYS 1193 HB2 -0.51 0.01 -0.01 -0.04 2.97 2.42 2qzdA1 CYS 1193 HB3 -0.92 0.19 -0.12 -0.04 2.97 2.08 2qzdA1 PRO 1194 HA 0.10 0.03 0.42 -0.51 4.44 4.48 2qzdA1 PRO 1194 HB2 0.20 0.14 -0.02 -0.04 2.28 2.56 2qzdA1 PRO 1194 HB3 0.09 -0.00 0.11 -0.04 2.02 2.17 2qzdA1 PRO 1194 HG2 0.32 0.01 -0.03 -0.04 2.03 2.29 2qzdA1 PRO 1194 HG3 0.10 0.05 0.05 -0.04 2.03 2.18 2qzdA1 PRO 1194 HD2 -0.26 -0.05 -0.00 -0.04 3.68 3.33 2qzdA1 PRO 1194 HD3 -0.04 0.22 0.09 -0.04 3.65 3.88 2qzdA1 ALA 1195 H 0.14 0.03 0.11 -0.55 8.40 8.13 2qzdA1 ALA 1195 HA 0.27 0.09 0.39 -0.75 4.34 4.33 2qzdA1 ALA 1195 HB3 0.09 -0.01 0.08 -0.04 1.41 1.53 2qzdA1 PRO 1196 HA -0.73 0.08 0.40 -0.51 4.44 3.69 2qzdA1 PRO 1196 HB2 -0.51 0.09 -0.09 -0.04 2.28 1.73 2qzdA1 PRO 1196 HB3 -1.23 -0.02 0.03 -0.04 2.02 0.76 2qzdA1 PRO 1196 HG2 -0.09 -0.01 -0.01 -0.04 2.03 1.88 2qzdA1 PRO 1196 HG3 -0.25 -0.02 -0.01 -0.04 2.03 1.71 2qzdA1 PRO 1196 HD2 0.21 0.06 0.16 -0.04 3.68 4.07 2qzdA1 PRO 1196 HD3 0.38 0.14 0.08 -0.04 3.65 4.20 2qzdA1 PRO 1197 HA -0.05 0.03 0.51 -0.51 4.44 4.43 2qzdA1 PRO 1197 HB2 -0.09 0.12 -0.04 -0.04 2.28 2.22 2qzdA1 PRO 1197 HB3 -0.07 -0.00 0.09 -0.04 2.02 2.00 2qzdA1 PRO 1197 HG2 -0.16 0.01 0.04 -0.04 2.03 1.89 2qzdA1 PRO 1197 HG3 -0.16 0.03 0.07 -0.04 2.03 1.92 2qzdA1 PRO 1197 HD2 -0.65 0.03 0.17 -0.04 3.68 3.19 2qzdA1 PRO 1197 HD3 -0.41 0.15 0.16 -0.04 3.65 3.51 2qzdA1 GLN 1198 H -0.03 0.08 0.15 -0.55 8.47 8.13 2qzdA1 GLN 1198 HA 0.05 0.10 0.56 -0.75 4.36 4.32 2qzdA1 GLN 1198 HB2 -0.02 -0.04 -0.00 -0.04 2.15 2.05 2qzdA1 GLN 1198 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 2qzdA1 GLN 1198 HG2 -0.01 0.04 -0.00 -0.04 2.40 2.39 2qzdA1 GLN 1198 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.32 2qzdA1 GLN 1198 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.81 2qzdA1 GLN 1198 HE22 -0.00 0.08 -0.08 -0.04 7.69 7.65 2qzdA1 ILE 1199 H 0.00 0.20 0.05 -0.55 8.25 7.94 2qzdA1 ILE 1199 HA -0.09 0.20 0.91 -0.75 4.18 4.43 2qzdA1 ILE 1199 HB -0.16 0.02 -0.05 -0.04 1.89 1.66 2qzdA1 ILE 1199 HG12 0.02 -0.06 -0.23 -0.04 1.49 1.18 2qzdA1 ILE 1199 HG13 -0.07 -0.06 -0.41 -0.04 1.21 0.63 2qzdA1 ILE 1199 HG23 -0.33 0.05 -0.33 -0.04 0.93 0.28 2qzdA1 ILE 1199 HD13 -0.20 0.00 -0.32 -0.04 0.88 0.32 2qzdA1 ASP 1200 H -0.10 0.15 0.11 -0.55 8.40 8.02 2qzdA1 ASP 1200 HA -0.10 0.03 0.55 -0.75 4.63 4.36 2qzdA1 ASP 1200 HB2 -0.10 0.02 0.14 -0.04 2.71 2.73 2qzdA1 ASP 1200 HB3 -0.11 0.02 0.03 -0.04 2.70 2.60 2qzdA1 ASN 1201 H -0.18 0.12 0.21 -0.55 8.53 8.13 2qzdA1 ASN 1201 HA -0.34 -0.01 0.33 -0.75 4.76 3.99 2qzdA1 ASN 1201 HB2 -0.70 0.25 -0.09 -0.04 2.88 2.30 2qzdA1 ASN 1201 HB3 -1.80 -0.02 0.15 -0.04 2.79 1.07 2qzdA1 ASN 1201 HD21 -0.12 -0.03 -0.05 -0.04 7.03 6.79 2qzdA1 ASN 1201 HD22 -0.28 0.14 -0.14 -0.04 7.74 7.42 2qzdA1 GLY 1202 H -0.12 0.39 -0.15 -0.55 8.43 8.00 2qzdA1 GLY 1202 HA2 -0.06 0.02 0.65 -0.51 4.01 4.11 2qzdA1 GLY 1202 HA3 -0.06 0.04 0.14 -0.51 4.01 3.63 2qzdA1 ILE 1203 H 0.03 0.69 0.31 -0.55 8.25 8.72 2qzdA1 ILE 1203 HA 0.01 0.18 0.96 -0.75 4.18 4.58 2qzdA1 ILE 1203 HB -0.01 0.02 0.07 -0.04 1.89 1.93 2qzdA1 ILE 1203 HG12 0.01 0.09 -0.05 -0.04 1.49 1.51 2qzdA1 ILE 1203 HG13 0.00 -0.02 -0.56 -0.04 1.21 0.59 2qzdA1 ILE 1203 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.63 2qzdA1 ILE 1203 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.71 2qzdA1 ILE 1204 H -0.03 0.15 0.16 -0.55 8.25 7.98 2qzdA1 ILE 1204 HA -0.31 0.27 0.86 -0.75 4.18 4.26 2qzdA1 ILE 1204 HB -0.09 -0.07 0.13 -0.04 1.89 1.82 2qzdA1 ILE 1204 HG12 -0.79 0.05 -0.13 -0.04 1.49 0.59 2qzdA1 ILE 1204 HG13 -0.12 -0.08 -0.17 -0.04 1.21 0.80 2qzdA1 ILE 1204 HG23 -0.17 -0.02 -0.24 -0.04 0.93 0.46 2qzdA1 ILE 1204 HD13 -0.14 0.04 -0.19 -0.04 0.88 0.55 2qzdA1 GLN 1205 H -0.11 0.80 0.23 -0.55 8.47 8.84 2qzdA1 GLN 1205 HA -0.01 0.00 0.61 -0.75 4.36 4.21 2qzdA1 GLN 1205 HB2 -0.01 0.05 0.15 -0.04 2.15 2.30 2qzdA1 GLN 1205 HB3 0.00 -0.01 0.00 -0.04 2.02 1.97 2qzdA1 GLN 1205 HG2 0.02 -0.03 -0.07 -0.04 2.40 2.28 2qzdA1 GLN 1205 HG3 0.02 0.02 -0.20 -0.04 2.39 2.19 2qzdA1 GLN 1205 HE21 0.06 -0.01 -0.04 -0.04 6.97 6.94 2qzdA1 GLN 1205 HE22 0.05 -0.03 -0.06 -0.04 7.69 7.60 2qzdA1 GLY 1206 H -0.01 0.17 0.21 -0.55 8.43 8.26 2qzdA1 GLY 1206 HA2 0.01 0.01 0.30 -0.51 4.01 3.81 2qzdA1 GLY 1206 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 2qzdA1 GLU 1207 H 0.01 0.07 -0.08 -0.55 8.60 8.06 2qzdA1 GLU 1207 HA 0.14 0.01 0.22 -0.75 4.29 3.91 2qzdA1 GLU 1207 HB2 0.01 -0.04 0.03 -0.04 2.09 2.04 2qzdA1 GLU 1207 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 2qzdA1 GLU 1207 HG2 0.12 0.20 -0.23 -0.04 2.34 2.38 2qzdA1 GLU 1207 HG3 0.21 -0.04 0.00 -0.04 2.34 2.47 2qzdA1 ARG 1208 H 0.21 0.09 0.14 -0.55 8.46 8.35 2qzdA1 ARG 1208 HA -0.07 0.14 0.68 -0.75 4.34 4.33 2qzdA1 ARG 1208 HB2 -0.85 0.02 0.05 -0.04 1.90 1.08 2qzdA1 ARG 1208 HB3 -0.35 -0.09 0.11 -0.04 1.80 1.42 2qzdA1 ARG 1208 HG2 -0.11 -0.05 0.08 -0.04 1.67 1.54 2qzdA1 ARG 1208 HG3 -0.06 0.11 -0.03 -0.04 1.67 1.66 2qzdA1 ARG 1208 HD2 0.06 0.10 0.06 -0.04 3.22 3.40 2qzdA1 ARG 1208 HD3 -0.09 -0.01 0.05 -0.04 3.22 3.13 2qzdA1 ASP 1209 H -0.10 0.10 0.17 -0.55 8.40 8.02 2qzdA1 ASP 1209 HA 0.04 0.12 0.49 -0.75 4.63 4.52 2qzdA1 ASP 1209 HB2 -0.06 -0.01 0.13 -0.04 2.71 2.73 2qzdA1 ASP 1209 HB3 -0.13 -0.01 0.06 -0.04 2.70 2.59 2qzdA1 HIS 1210 H -0.13 0.10 0.01 -0.55 8.41 7.85 2qzdA1 HIS 1210 HA -0.16 0.24 0.81 -0.75 4.63 4.77 2qzdA1 HIS 1210 HB2 -0.26 -0.06 -0.02 -0.04 3.26 2.88 2qzdA1 HIS 1210 HB3 -0.67 0.04 -0.11 -0.04 3.20 2.41 2qzdA1 HIS 1210 HD2 -0.18 0.05 -0.93 -0.04 6.97 5.86 2qzdA1 HIS 1210 HE1 -0.23 -0.01 -0.04 -0.04 7.75 7.43 2qzdA1 TYR 1211 H 0.22 0.30 0.08 -0.55 8.29 8.33 2qzdA1 TYR 1211 HA 0.18 0.14 0.93 -0.75 4.56 5.06 2qzdA1 TYR 1211 HB2 0.26 0.05 0.00 -0.04 3.06 3.33 2qzdA1 TYR 1211 HB3 0.19 0.04 -0.09 -0.04 2.98 3.08 2qzdA1 TYR 1211 HD2 0.28 0.01 -0.19 -0.04 7.15 7.20 2qzdA1 TYR 1211 HE2 0.10 0.14 -0.06 -0.04 6.85 6.98 2qzdA1 GLY 1212 H 0.21 0.14 0.10 -0.55 8.43 8.34 2qzdA1 GLY 1212 HA2 0.12 0.36 0.90 -0.51 4.01 4.88 2qzdA1 GLY 1212 HA3 0.13 0.04 0.28 -0.51 4.01 3.95 2qzdA1 TYR 1213 H 0.14 0.18 0.13 -0.55 8.29 8.19 2qzdA1 TYR 1213 HA -0.03 0.04 0.25 -0.75 4.56 4.07 2qzdA1 TYR 1213 HB2 -0.04 0.00 0.11 -0.04 3.06 3.09 2qzdA1 TYR 1213 HB3 -0.01 -0.01 0.13 -0.04 2.98 3.04 2qzdA1 TYR 1213 HD2 -0.01 -0.02 -0.01 -0.04 7.15 7.07 2qzdA1 TYR 1213 HE2 0.02 -0.05 0.05 -0.04 6.85 6.83 2qzdA1 ARG 1214 H -0.13 0.68 0.32 -0.55 8.46 8.77 2qzdA1 ARG 1214 HA -0.09 0.03 0.39 -0.75 4.34 3.91 2qzdA1 ARG 1214 HB2 -0.47 0.24 -0.03 -0.04 1.90 1.60 2qzdA1 ARG 1214 HB3 -0.26 -0.05 0.16 -0.04 1.80 1.62 2qzdA1 ARG 1214 HG2 -1.87 -0.05 -0.08 -0.04 1.67 -0.38 2qzdA1 ARG 1214 HG3 -0.49 -0.02 0.00 -0.04 1.67 1.12 2qzdA1 ARG 1214 HD2 -0.38 -0.02 0.05 -0.04 3.22 2.83 2qzdA1 ARG 1214 HD3 -0.14 0.10 0.09 -0.04 3.22 3.23 2qzdA1 GLN 1215 H 0.05 0.53 -0.41 -0.55 8.47 8.10 2qzdA1 GLN 1215 HA 0.12 0.05 0.57 -0.75 4.36 4.34 2qzdA1 GLN 1215 HB2 0.25 0.11 0.17 -0.04 2.15 2.64 2qzdA1 GLN 1215 HB3 0.38 0.04 0.08 -0.04 2.02 2.47 2qzdA1 GLN 1215 HG2 0.10 0.02 0.03 -0.04 2.40 2.51 2qzdA1 GLN 1215 HG3 0.11 0.08 -0.09 -0.04 2.39 2.44 2qzdA1 GLN 1215 HE21 0.05 0.01 0.03 -0.04 6.97 7.02 2qzdA1 GLN 1215 HE22 0.07 0.02 0.02 -0.04 7.69 7.76 2qzdA1 SER 1216 H 0.20 0.15 0.23 -0.55 8.46 8.49 2qzdA1 SER 1216 HA 0.33 0.23 1.21 -0.75 4.49 5.50 2qzdA1 SER 1216 HB2 0.22 -0.00 -0.13 -0.04 3.95 4.00 2qzdA1 SER 1216 HB3 0.12 -0.01 0.01 -0.04 3.93 4.01 2qzdA1 VAL 1217 H 0.01 0.74 0.36 -0.55 8.24 8.81 2qzdA1 VAL 1217 HA -0.10 0.17 0.91 -0.75 4.13 4.36 2qzdA1 VAL 1217 HB -0.52 0.01 0.04 -0.04 2.12 1.61 2qzdA1 VAL 1217 HG13 -0.91 0.02 -0.10 -0.04 0.97 -0.06 2qzdA1 VAL 1217 HG23 -0.75 -0.01 -0.18 -0.04 0.95 -0.03 2qzdA1 THR 1218 H -0.12 0.22 0.16 -0.55 8.28 8.00 2qzdA1 THR 1218 HA 0.01 0.23 1.17 -0.75 4.39 5.05 2qzdA1 THR 1218 HB -0.00 -0.04 0.14 -0.04 4.32 4.38 2qzdA1 THR 1218 HG23 0.13 0.05 0.02 -0.04 1.22 1.38 2qzdA1 TYR 1219 H 0.22 0.71 0.38 -0.55 8.29 9.05 2qzdA1 TYR 1219 HA -0.03 0.22 1.04 -0.75 4.56 5.04 2qzdA1 TYR 1219 HB2 -0.09 0.05 0.00 -0.04 3.06 2.99 2qzdA1 TYR 1219 HB3 -0.09 -0.04 -0.06 -0.04 2.98 2.74 2qzdA1 TYR 1219 HD2 -0.09 0.03 -0.20 -0.04 7.15 6.85 2qzdA1 TYR 1219 HE2 -0.20 0.02 -0.10 -0.04 6.85 6.54 2qzdA1 ALA 1220 H 0.10 0.53 0.26 -0.55 8.40 8.74 2qzdA1 ALA 1220 HA -0.01 0.09 0.67 -0.75 4.34 4.34 2qzdA1 ALA 1220 HB3 0.07 0.01 -0.06 -0.04 1.41 1.38 2qzdA1 CYS 1221 H -0.01 0.12 0.10 -0.55 8.50 8.16 2qzdA1 CYS 1221 HA -0.02 0.12 0.79 -0.75 4.58 4.71 2qzdA1 CYS 1221 HB2 0.03 -0.03 0.00 -0.04 2.97 2.94 2qzdA1 CYS 1221 HB3 0.10 0.12 -0.10 -0.04 2.97 3.05 2qzdA1 ASN 1222 H -0.04 0.66 0.25 -0.55 8.53 8.84 2qzdA1 ASN 1222 HA 0.05 0.01 0.46 -0.75 4.76 4.53 2qzdA1 ASN 1222 HB2 -0.06 0.09 -0.02 -0.04 2.88 2.85 2qzdA1 ASN 1222 HB3 0.08 -0.01 -0.02 -0.04 2.79 2.80 2qzdA1 ASN 1222 HD21 -0.10 0.00 -0.16 -0.04 7.03 6.73 2qzdA1 ASN 1222 HD22 -0.20 0.01 -0.08 -0.04 7.74 7.43 2qzdA1 LYS 1223 H 0.09 0.07 0.12 -0.55 8.42 8.14 2qzdA1 LYS 1223 HA 0.07 0.01 0.37 -0.75 4.32 4.02 2qzdA1 LYS 1223 HB2 0.05 -0.01 0.16 -0.04 1.87 2.03 2qzdA1 LYS 1223 HB3 0.06 0.00 0.11 -0.04 1.79 1.92 2qzdA1 LYS 1223 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 2qzdA1 LYS 1223 HG3 0.03 -0.00 0.05 -0.04 1.46 1.49 2qzdA1 LYS 1223 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 2qzdA1 LYS 1223 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 2qzdA1 LYS 1223 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2qzdA1 LYS 1223 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2qzdA1 GLY 1224 H 0.02 0.11 0.20 -0.55 8.43 8.22 2qzdA1 GLY 1224 HA2 -0.12 -0.06 0.33 -0.51 4.01 3.65 2qzdA1 GLY 1224 HA3 -0.19 0.14 0.68 -0.51 4.01 4.14 2qzdA1 PHE 1225 H 0.15 0.39 0.02 -0.55 8.34 8.35 2qzdA1 PHE 1225 HA -0.01 0.28 0.90 -0.75 4.62 5.04 2qzdA1 PHE 1225 HB2 -0.02 0.09 -0.01 -0.04 3.15 3.18 2qzdA1 PHE 1225 HB3 -0.02 -0.10 -0.22 -0.04 3.06 2.68 2qzdA1 PHE 1225 HD2 -0.01 0.04 -0.60 -0.04 7.28 6.67 2qzdA1 PHE 1225 HE2 -0.01 -0.07 -0.08 -0.04 7.38 7.18 2qzdA1 PHE 1225 HZ -0.01 -0.07 -0.05 -0.04 7.32 7.15 2qzdA1 THR 1226 H 0.09 0.77 0.25 -0.55 8.28 8.84 2qzdA1 THR 1226 HA 0.03 0.10 0.92 -0.75 4.39 4.68 2qzdA1 THR 1226 HB 0.01 -0.00 0.10 -0.04 4.32 4.39 2qzdA1 THR 1226 HG23 0.00 0.02 -0.10 -0.04 1.22 1.11 2qzdA1 MET 1227 H 0.00 0.12 0.16 -0.55 8.47 8.20 2qzdA1 MET 1227 HA -0.03 0.30 0.60 -0.75 4.52 4.62 2qzdA1 MET 1227 HB2 -0.10 -0.04 0.01 -0.04 2.15 1.98 2qzdA1 MET 1227 HB3 -0.06 -0.05 0.15 -0.04 2.03 2.03 2qzdA1 MET 1227 HG2 -0.07 -0.03 -0.35 -0.04 2.63 2.13 2qzdA1 MET 1227 HG3 -0.11 0.03 -0.30 -0.04 2.56 2.14 2qzdA1 MET 1227 HE3 -0.28 0.02 -0.20 -0.04 2.10 1.60 2qzdA1 ILE 1228 H -0.04 0.62 0.26 -0.55 8.25 8.53 2qzdA1 ILE 1228 HA -0.02 0.13 0.88 -0.75 4.18 4.42 2qzdA1 ILE 1228 HB -0.02 -0.05 0.18 -0.04 1.89 1.96 2qzdA1 ILE 1228 HG12 -0.01 0.11 -0.37 -0.04 1.49 1.19 2qzdA1 ILE 1228 HG13 -0.00 0.11 -0.20 -0.04 1.21 1.08 2qzdA1 ILE 1228 HG23 -0.01 -0.01 -0.01 -0.04 0.93 0.86 2qzdA1 ILE 1228 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 2qzdA1 GLY 1229 H -0.02 0.24 0.08 -0.55 8.43 8.19 2qzdA1 GLY 1229 HA2 -0.02 0.02 0.24 -0.51 4.01 3.73 2qzdA1 GLY 1229 HA3 -0.05 0.19 0.89 -0.51 4.01 4.53 2qzdA1 GLU 1230 H -0.02 0.20 0.08 -0.55 8.60 8.32 2qzdA1 GLU 1230 HA 0.05 0.03 0.54 -0.75 4.29 4.16 2qzdA1 GLU 1230 HB2 0.03 0.11 0.07 -0.04 2.09 2.26 2qzdA1 GLU 1230 HB3 0.08 0.05 0.12 -0.04 1.99 2.20 2qzdA1 GLU 1230 HG2 0.02 -0.11 0.03 -0.04 2.34 2.25 2qzdA1 GLU 1230 HG3 0.04 0.07 0.03 -0.04 2.34 2.43 2qzdA1 HIS 1231 H 0.16 0.12 0.21 -0.55 8.41 8.36 2qzdA1 HIS 1231 HA 0.06 0.11 0.45 -0.75 4.63 4.49 2qzdA1 HIS 1231 HB2 0.04 -0.01 0.18 -0.04 3.26 3.42 2qzdA1 HIS 1231 HB3 0.04 -0.00 0.04 -0.04 3.20 3.24 2qzdA1 HIS 1231 HD2 0.03 -0.02 0.05 -0.04 6.97 6.98 2qzdA1 HIS 1231 HE1 0.03 0.03 0.14 -0.04 7.75 7.91 2qzdA1 SER 1232 H 0.16 0.14 -0.25 -0.55 8.46 7.96 2qzdA1 SER 1232 HA 0.19 0.20 0.77 -0.75 4.49 4.89 2qzdA1 SER 1232 HB2 0.08 0.10 -0.10 -0.04 3.95 3.99 2qzdA1 SER 1232 HB3 0.12 0.01 -0.21 -0.04 3.93 3.81 2qzdA1 ILE 1233 H 0.07 0.53 0.34 -0.55 8.25 8.64 2qzdA1 ILE 1233 HA 0.16 0.15 0.85 -0.75 4.18 4.58 2qzdA1 ILE 1233 HB 0.12 -0.13 0.15 -0.04 1.89 1.99 2qzdA1 ILE 1233 HG12 -0.04 0.02 0.08 -0.04 1.49 1.51 2qzdA1 ILE 1233 HG13 -0.28 -0.06 -0.12 -0.04 1.21 0.71 2qzdA1 ILE 1233 HG23 0.04 0.04 -0.31 -0.04 0.93 0.66 2qzdA1 ILE 1233 HD13 -0.31 0.01 -0.06 -0.04 0.88 0.48 2qzdA1 TYR 1234 H -0.07 0.14 0.23 -0.55 8.29 8.04 2qzdA1 TYR 1234 HA 0.34 0.32 0.99 -0.75 4.56 5.46 2qzdA1 TYR 1234 HB2 0.05 0.12 -0.17 -0.04 3.06 3.01 2qzdA1 TYR 1234 HB3 0.09 -0.01 -0.20 -0.04 2.98 2.81 2qzdA1 TYR 1234 HD2 0.02 0.05 -0.20 -0.04 7.15 6.98 2qzdA1 TYR 1234 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 2qzdA1 CYS 1235 H 0.14 0.64 0.12 -0.55 8.50 8.85 2qzdA1 CYS 1235 HA -0.64 0.06 0.50 -0.75 4.58 3.75 2qzdA1 CYS 1235 HB2 -0.66 0.06 -0.07 -0.04 2.97 2.26 2qzdA1 CYS 1235 HB3 -0.11 -0.01 0.05 -0.04 2.97 2.86 2qzdA1 THR 1236 H -0.21 0.86 0.37 -0.55 8.28 8.75 2qzdA1 THR 1236 HA 0.17 0.06 0.88 -0.75 4.39 4.75 2qzdA1 THR 1236 HB 0.07 -0.06 0.04 -0.04 4.32 4.34 2qzdA1 THR 1236 HG23 -0.17 0.02 -0.06 -0.04 1.22 0.97 2qzdA1 VAL 1237 H 0.26 0.17 0.11 -0.55 8.24 8.23 2qzdA1 VAL 1237 HA -0.04 0.39 1.12 -0.75 4.13 4.85 2qzdA1 VAL 1237 HB -0.29 -0.04 0.10 -0.04 2.12 1.85 2qzdA1 VAL 1237 HG13 -0.14 -0.01 -0.30 -0.04 0.97 0.48 2qzdA1 VAL 1237 HG23 0.04 -0.01 -0.27 -0.04 0.95 0.67 2qzdA1 ASN 1238 H -0.05 0.74 0.18 -0.55 8.53 8.85 2qzdA1 ASN 1238 HA -0.05 0.10 0.90 -0.75 4.76 4.95 2qzdA1 ASN 1238 HB2 -0.02 0.07 -0.04 -0.04 2.88 2.85 2qzdA1 ASN 1238 HB3 -0.02 -0.01 -0.01 -0.04 2.79 2.72 2qzdA1 ASN 1238 HD21 0.01 -0.00 -0.00 -0.04 7.03 7.00 2qzdA1 ASN 1238 HD22 -0.01 -0.06 0.07 -0.04 7.74 7.69 2qzdA1 ASN 1239 H -0.04 0.16 0.13 -0.55 8.53 8.24 2qzdA1 ASN 1239 HA -0.04 0.03 0.33 -0.75 4.76 4.32 2qzdA1 ASN 1239 HB2 -0.02 0.08 -0.10 -0.04 2.88 2.80 2qzdA1 ASN 1239 HB3 -0.02 0.03 0.21 -0.04 2.79 2.97 2qzdA1 ASN 1239 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.98 2qzdA1 ASN 1239 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.66 2qzdA1 ASP 1240 H -0.06 0.03 -0.38 -0.55 8.40 7.44 2qzdA1 ASP 1240 HA -0.07 -0.04 0.16 -0.75 4.63 3.93 2qzdA1 ASP 1240 HB2 -0.04 0.26 -0.09 -0.04 2.71 2.81 2qzdA1 ASP 1240 HB3 -0.04 -0.00 0.17 -0.04 2.70 2.78 2qzdA1 GLU 1241 H -0.05 0.59 -0.40 -0.55 8.60 8.20 2qzdA1 GLU 1241 HA -0.04 0.15 0.98 -0.75 4.29 4.62 2qzdA1 GLU 1241 HB2 -0.03 0.02 -0.06 -0.04 2.09 1.98 2qzdA1 GLU 1241 HB3 -0.03 0.01 0.03 -0.04 1.99 1.96 2qzdA1 GLU 1241 HG2 -0.03 0.10 -0.02 -0.04 2.34 2.35 2qzdA1 GLU 1241 HG3 -0.03 -0.05 0.16 -0.04 2.34 2.38 2qzdA1 GLY 1242 H -0.05 0.19 0.12 -0.55 8.43 8.14 2qzdA1 GLY 1242 HA2 -0.11 0.13 0.67 -0.51 4.01 4.19 2qzdA1 GLY 1242 HA3 -0.13 0.04 0.12 -0.51 4.01 3.53 2qzdA1 GLU 1243 H -0.23 0.54 0.27 -0.55 8.60 8.63 2qzdA1 GLU 1243 HA -0.15 0.03 0.53 -0.75 4.29 3.94 2qzdA1 GLU 1243 HB2 -0.05 0.10 -0.24 -0.04 2.09 1.86 2qzdA1 GLU 1243 HB3 -0.06 -0.05 -0.06 -0.04 1.99 1.79 2qzdA1 GLU 1243 HG2 0.01 0.12 -0.04 -0.04 2.34 2.38 2qzdA1 GLU 1243 HG3 0.00 -0.03 0.05 -0.04 2.34 2.33 2qzdA1 TRP 1244 H 0.00 0.14 0.11 -0.55 7.97 7.68 2qzdA1 TRP 1244 HA -0.09 0.07 0.53 -0.75 4.62 4.38 2qzdA1 TRP 1244 HB2 -0.05 0.02 0.09 -0.04 3.23 3.26 2qzdA1 TRP 1244 HB3 -0.07 0.02 0.08 -0.04 3.23 3.22 2qzdA1 TRP 1244 HD1 -0.02 -0.02 -0.03 -0.04 7.22 7.12 2qzdA1 TRP 1244 HE1 -0.01 0.50 -0.38 -0.04 10.20 10.27 2qzdA1 TRP 1244 HE3 -0.09 -0.02 -0.46 -0.04 7.59 6.97 2qzdA1 TRP 1244 HZ2 -0.11 0.12 -0.15 -0.04 7.44 7.25 2qzdA1 TRP 1244 HZ3 -0.13 0.07 -0.20 -0.04 7.13 6.83 2qzdA1 TRP 1244 HH2 -0.80 -0.03 -0.20 -0.04 7.19 6.12 2qzdA1 SER 1245 H -0.03 0.54 0.39 -0.55 8.46 8.81 2qzdA1 SER 1245 HA -0.21 0.04 0.46 -0.75 4.49 4.03 2qzdA1 SER 1245 HB2 -0.55 -0.01 0.11 -0.04 3.95 3.46 2qzdA1 SER 1245 HB3 -1.54 0.06 0.18 -0.04 3.93 2.59 2qzdA1 GLY 1246 H 0.05 0.18 -0.14 -0.55 8.43 7.98 2qzdA1 GLY 1246 HA2 0.01 0.08 0.34 -0.51 4.01 3.94 2qzdA1 GLY 1246 HA3 -0.00 0.03 0.35 -0.51 4.01 3.88 2qzdA1 PRO 1247 HA -0.05 0.09 0.47 -0.51 4.44 4.44 2qzdA1 PRO 1247 HB2 -0.07 0.19 -0.01 -0.04 2.28 2.36 2qzdA1 PRO 1247 HB3 -0.04 -0.03 0.10 -0.04 2.02 2.01 2qzdA1 PRO 1247 HG2 -0.04 0.02 -0.01 -0.04 2.03 1.96 2qzdA1 PRO 1247 HG3 -0.02 0.00 0.05 -0.04 2.03 2.02 2qzdA1 PRO 1247 HD2 -0.01 0.07 0.18 -0.04 3.68 3.87 2qzdA1 PRO 1247 HD3 -0.01 0.12 0.18 -0.04 3.65 3.90 2qzdA1 PRO 1248 HA -0.36 0.08 0.42 -0.51 4.44 4.07 2qzdA1 PRO 1248 HB2 -0.75 0.10 -0.10 -0.04 2.28 1.48 2qzdA1 PRO 1248 HB3 -0.62 0.02 0.00 -0.04 2.02 1.38 2qzdA1 PRO 1248 HG2 -0.22 0.04 -0.00 -0.04 2.03 1.80 2qzdA1 PRO 1248 HG3 -0.21 0.03 -0.05 -0.04 2.03 1.76 2qzdA1 PRO 1248 HD2 -0.12 0.03 0.21 -0.04 3.68 3.76 2qzdA1 PRO 1248 HD3 -0.14 0.13 0.17 -0.04 3.65 3.76 2qzdA1 PRO 1249 HA -0.13 0.05 0.45 -0.51 4.44 4.30 2qzdA1 PRO 1249 HB2 -0.14 -0.01 -0.21 -0.04 2.28 1.87 2qzdA1 PRO 1249 HB3 -0.11 -0.00 -0.28 -0.04 2.02 1.59 2qzdA1 PRO 1249 HG2 -0.32 -0.06 -0.23 -0.04 2.03 1.37 2qzdA1 PRO 1249 HG3 -0.12 0.10 -0.09 -0.04 2.03 1.88 2qzdA1 PRO 1249 HD2 -1.28 0.02 0.05 -0.04 3.68 2.44 2qzdA1 PRO 1249 HD3 -0.25 0.21 0.07 -0.04 3.65 3.64 2qzdA1 GLU 1250 H -0.09 0.48 0.25 -0.55 8.60 8.70 2qzdA1 GLU 1250 HA -0.12 0.17 0.82 -0.75 4.29 4.42 2qzdA1 GLU 1250 HB2 -0.07 0.05 -0.01 -0.04 2.09 2.02 2qzdA1 GLU 1250 HB3 -0.05 0.05 0.14 -0.04 1.99 2.09 2qzdA1 GLU 1250 HG2 -0.02 0.02 -0.29 -0.04 2.34 2.00 2qzdA1 GLU 1250 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.24 2qzdA1 CYS 1251 H -0.07 0.23 0.02 -0.55 8.50 8.13 2qzdA1 CYS 1251 HA 0.02 0.24 0.76 -0.75 4.58 4.84 2qzdA1 CYS 1251 HB2 -0.16 0.23 0.08 -0.04 2.97 3.08 2qzdA1 CYS 1251 HB3 -0.03 -0.00 -0.05 -0.04 2.97 2.85 2qzdA1 ARG 1252 H 0.08 0.58 0.14 -0.55 8.46 8.71 2qzdA1 ARG 1252 HA 0.15 0.13 0.98 -0.75 4.34 4.85 2qzdA1 ARG 1252 HB2 0.03 -0.04 0.02 -0.04 1.90 1.87 2qzdA1 ARG 1252 HB3 0.03 0.02 0.12 -0.04 1.80 1.93 2qzdA1 ARG 1252 HG2 0.02 0.06 -0.23 -0.04 1.67 1.48 2qzdA1 ARG 1252 HG3 0.04 -0.01 0.11 -0.04 1.67 1.77 2qzdA1 ARG 1252 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 2qzdA1 ARG 1252 HD3 0.01 -0.02 0.02 -0.04 3.22 3.18 2qzdA1 GLY 1253 H 0.17 0.07 0.19 -0.55 8.43 8.31 2qzdA1 GLY 1253 HA2 -0.31 0.29 0.75 -0.51 4.01 4.23 2qzdA1 GLY 1253 HA3 -0.30 0.13 0.38 -0.51 4.01 3.71 2qzdA1 CYS 1254 H -0.07 0.06 0.00 -0.55 8.50 7.95 2qzdA1 CYS 1254 HA -0.09 0.08 0.15 -0.75 4.58 3.98 2qzdA1 CYS 1254 HB2 -0.22 0.23 0.15 -0.04 2.97 3.09 2qzdA1 CYS 1254 HB3 -0.14 0.01 0.09 -0.04 2.97 2.89