============================================================================= 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 7 0.840 -3.537 9.000 -30.904 -99.200 -91.000 TYR 10 0.840 0.573 4.170 -28.441 -99.200 -91.000 TYR 12 0.840 7.987 2.063 -36.837 -99.200 -91.000 HIS 19 0.900 1.981 -3.445 -45.976 -99.200 -91.000 PHE 35 1.000 -7.310 8.200 -40.431 -99.200 -91.000 PHE 40 1.000 -10.251 11.210 -28.808 -99.200 -91.000 HIS 52 0.900 -24.491 17.173 -24.091 -99.200 -91.000 TYR 53 0.840 -28.348 15.491 -30.678 -99.200 -91.000 HIS 79 0.900 -14.987 -5.313 -42.410 -99.200 -91.000 TYR 91 0.840 -11.431 -3.000 -20.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p3iD1 LYS 1228 HA -0.01 -0.07 0.17 -0.75 4.32 3.66 1p3iD1 LYS 1228 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.85 1p3iD1 LYS 1228 HB3 -0.01 0.02 -0.10 -0.04 1.79 1.66 1p3iD1 LYS 1228 HG2 -0.01 0.00 0.01 -0.04 1.46 1.43 1p3iD1 LYS 1228 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 1p3iD1 LYS 1228 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1p3iD1 LYS 1228 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.62 1p3iD1 LYS 1228 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1p3iD1 LYS 1228 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 1p3iD1 SER 1229 H -0.01 0.07 0.04 -0.55 8.46 8.02 1p3iD1 SER 1229 HA -0.01 -0.01 0.40 -0.75 4.49 4.12 1p3iD1 SER 1229 HB2 -0.01 0.05 0.03 -0.04 3.95 3.97 1p3iD1 SER 1229 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 1p3iD1 ARG 1230 H -0.01 0.07 0.26 -0.55 8.46 8.22 1p3iD1 ARG 1230 HA -0.01 0.02 0.36 -0.75 4.34 3.95 1p3iD1 ARG 1230 HB2 -0.02 -0.02 -0.06 -0.04 1.90 1.76 1p3iD1 ARG 1230 HB3 -0.01 0.05 0.14 -0.04 1.80 1.93 1p3iD1 ARG 1230 HG2 -0.01 0.02 0.10 -0.04 1.67 1.73 1p3iD1 ARG 1230 HG3 -0.02 -0.03 0.08 -0.04 1.67 1.66 1p3iD1 ARG 1230 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 1p3iD1 ARG 1230 HD3 -0.02 -0.04 -0.11 -0.04 3.22 3.01 1p3iD1 LYS 1231 H -0.02 0.14 0.16 -0.55 8.42 8.15 1p3iD1 LYS 1231 HA -0.03 0.14 0.90 -0.75 4.32 4.57 1p3iD1 LYS 1231 HB2 -0.02 0.01 0.07 -0.04 1.87 1.89 1p3iD1 LYS 1231 HB3 -0.01 0.08 0.06 -0.04 1.79 1.88 1p3iD1 LYS 1231 HG2 -0.01 -0.00 0.12 -0.04 1.46 1.53 1p3iD1 LYS 1231 HG3 -0.01 -0.04 0.11 -0.04 1.46 1.47 1p3iD1 LYS 1231 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1p3iD1 LYS 1231 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1p3iD1 LYS 1231 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1p3iD1 LYS 1231 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1p3iD1 GLU 1232 H -0.05 0.15 0.10 -0.55 8.60 8.26 1p3iD1 GLU 1232 HA -0.04 0.13 0.68 -0.75 4.29 4.31 1p3iD1 GLU 1232 HB2 -0.11 0.01 0.03 -0.04 2.09 1.97 1p3iD1 GLU 1232 HB3 -0.09 -0.01 0.11 -0.04 1.99 1.96 1p3iD1 GLU 1232 HG2 -0.04 0.01 -0.09 -0.04 2.34 2.18 1p3iD1 GLU 1232 HG3 -0.05 0.05 -0.05 -0.04 2.34 2.25 1p3iD1 SER 1233 H -0.06 0.28 0.27 -0.55 8.46 8.41 1p3iD1 SER 1233 HA -0.08 0.19 0.55 -0.75 4.49 4.39 1p3iD1 SER 1233 HB2 0.07 -0.08 0.19 -0.04 3.95 4.09 1p3iD1 SER 1233 HB3 0.01 0.23 -0.10 -0.04 3.93 4.03 1p3iD1 TYR 1234 H 0.24 0.24 0.17 -0.55 8.29 8.38 1p3iD1 TYR 1234 HA 0.33 0.21 0.74 -0.75 4.56 5.09 1p3iD1 TYR 1234 HB2 0.09 0.05 0.10 -0.04 3.06 3.25 1p3iD1 TYR 1234 HB3 0.15 -0.01 0.17 -0.04 2.98 3.24 1p3iD1 TYR 1234 HD2 -0.04 -0.00 0.05 -0.04 7.15 7.12 1p3iD1 TYR 1234 HE2 -0.13 0.04 -0.05 -0.04 6.85 6.67 1p3iD1 ALA 1235 H 0.12 0.09 -0.33 -0.55 8.40 7.74 1p3iD1 ALA 1235 HA 0.14 0.07 0.31 -0.75 4.34 4.10 1p3iD1 ALA 1235 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 1p3iD1 ILE 1236 H -0.08 0.17 -0.16 -0.55 8.25 7.63 1p3iD1 ILE 1236 HA -0.04 0.12 0.48 -0.75 4.18 3.98 1p3iD1 ILE 1236 HB -0.26 0.06 0.05 -0.04 1.89 1.70 1p3iD1 ILE 1236 HG12 -0.45 -0.04 0.03 -0.04 1.49 1.00 1p3iD1 ILE 1236 HG13 -1.50 0.03 -0.12 -0.04 1.21 -0.43 1p3iD1 ILE 1236 HG23 -0.14 0.01 0.02 -0.04 0.93 0.78 1p3iD1 ILE 1236 HD13 -0.35 0.02 -0.02 -0.04 0.88 0.50 1p3iD1 TYR 1237 H -0.05 0.18 -0.25 -0.55 8.29 7.63 1p3iD1 TYR 1237 HA 0.09 0.12 0.57 -0.75 4.56 4.58 1p3iD1 TYR 1237 HB2 0.17 0.07 0.10 -0.04 3.06 3.36 1p3iD1 TYR 1237 HB3 0.10 0.03 0.06 -0.04 2.98 3.13 1p3iD1 TYR 1237 HD2 0.09 -0.02 0.05 -0.04 7.15 7.24 1p3iD1 TYR 1237 HE2 -0.01 0.06 0.02 -0.04 6.85 6.88 1p3iD1 VAL 1238 H 0.22 0.50 -0.04 -0.55 8.24 8.37 1p3iD1 VAL 1238 HA 0.12 0.05 0.40 -0.75 4.13 3.95 1p3iD1 VAL 1238 HB 0.15 0.05 0.09 -0.04 2.12 2.37 1p3iD1 VAL 1238 HG13 0.09 -0.00 -0.13 -0.04 0.97 0.89 1p3iD1 VAL 1238 HG23 0.16 0.02 -0.07 -0.04 0.95 1.02 1p3iD1 TYR 1239 H 0.20 0.48 -0.22 -0.55 8.29 8.20 1p3iD1 TYR 1239 HA 0.03 0.02 0.27 -0.75 4.56 4.12 1p3iD1 TYR 1239 HB2 -0.00 0.13 0.16 -0.04 3.06 3.31 1p3iD1 TYR 1239 HB3 -0.02 0.09 0.09 -0.04 2.98 3.09 1p3iD1 TYR 1239 HD2 0.00 -0.01 -0.08 -0.04 7.15 7.03 1p3iD1 TYR 1239 HE2 0.00 -0.03 -0.00 -0.04 6.85 6.79 1p3iD1 LYS 1240 H 0.11 0.43 -0.19 -0.55 8.42 8.22 1p3iD1 LYS 1240 HA 0.05 0.03 0.39 -0.75 4.32 4.04 1p3iD1 LYS 1240 HB2 0.10 0.08 0.19 -0.04 1.87 2.20 1p3iD1 LYS 1240 HB3 0.06 -0.01 -0.02 -0.04 1.79 1.78 1p3iD1 LYS 1240 HG2 0.06 -0.02 0.05 -0.04 1.46 1.50 1p3iD1 LYS 1240 HG3 0.04 0.17 0.13 -0.04 1.46 1.75 1p3iD1 LYS 1240 HD2 0.10 -0.04 0.01 -0.04 1.69 1.71 1p3iD1 LYS 1240 HD3 0.08 0.00 0.00 -0.04 1.68 1.73 1p3iD1 LYS 1240 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1p3iD1 LYS 1240 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.83 1p3iD1 VAL 1241 H 0.06 0.52 -0.18 -0.55 8.24 8.09 1p3iD1 VAL 1241 HA 0.01 0.01 0.37 -0.75 4.13 3.77 1p3iD1 VAL 1241 HB 0.05 0.10 0.16 -0.04 2.12 2.38 1p3iD1 VAL 1241 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 1p3iD1 VAL 1241 HG23 0.07 0.02 0.05 -0.04 0.95 1.05 1p3iD1 LEU 1242 H -0.06 0.61 -0.16 -0.55 8.37 8.21 1p3iD1 LEU 1242 HA -0.04 -0.04 0.35 -0.75 4.35 3.87 1p3iD1 LEU 1242 HB2 -0.10 -0.09 0.02 -0.04 1.64 1.44 1p3iD1 LEU 1242 HB3 -0.34 0.17 0.16 -0.04 1.64 1.59 1p3iD1 LEU 1242 HG -0.19 0.18 -0.26 -0.04 1.64 1.33 1p3iD1 LEU 1242 HD13 0.01 -0.05 -0.02 -0.04 0.93 0.83 1p3iD1 LEU 1242 HD23 -0.22 -0.03 -0.20 -0.04 0.89 0.40 1p3iD1 LYS 1243 H -0.17 0.53 -0.19 -0.55 8.42 8.04 1p3iD1 LYS 1243 HA -0.09 0.07 0.15 -0.75 4.32 3.70 1p3iD1 LYS 1243 HB2 -0.03 0.10 0.10 -0.04 1.87 1.99 1p3iD1 LYS 1243 HB3 -0.03 -0.06 0.08 -0.04 1.79 1.74 1p3iD1 LYS 1243 HG2 -0.36 0.31 0.10 -0.04 1.46 1.48 1p3iD1 LYS 1243 HG3 0.01 -0.11 -0.01 -0.04 1.46 1.31 1p3iD1 LYS 1243 HD2 -0.01 -0.11 -0.01 -0.04 1.69 1.52 1p3iD1 LYS 1243 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1p3iD1 LYS 1243 HE2 -0.11 -0.01 -0.05 -0.04 2.99 2.78 1p3iD1 LYS 1243 HE3 -0.39 -0.03 -0.08 -0.04 2.99 2.45 1p3iD1 GLN 1244 H -0.04 0.32 -0.39 -0.55 8.47 7.81 1p3iD1 GLN 1244 HA -0.02 0.03 0.45 -0.75 4.36 4.06 1p3iD1 GLN 1244 HB2 -0.02 0.11 0.13 -0.04 2.15 2.33 1p3iD1 GLN 1244 HB3 -0.02 -0.07 0.04 -0.04 2.02 1.93 1p3iD1 GLN 1244 HG2 0.00 -0.04 -0.00 -0.04 2.40 2.32 1p3iD1 GLN 1244 HG3 0.00 0.23 0.01 -0.04 2.39 2.58 1p3iD1 GLN 1244 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1p3iD1 GLN 1244 HE22 0.02 -0.00 -0.02 -0.04 7.69 7.64 1p3iD1 VAL 1245 H -0.08 0.40 -0.12 -0.55 8.24 7.89 1p3iD1 VAL 1245 HA -0.17 0.13 0.83 -0.75 4.13 4.16 1p3iD1 VAL 1245 HB -0.35 -0.07 0.07 -0.04 2.12 1.72 1p3iD1 VAL 1245 HG13 -0.08 0.01 -0.04 -0.04 0.97 0.83 1p3iD1 VAL 1245 HG23 -0.11 0.03 0.00 -0.04 0.95 0.83 1p3iD1 HIS 1246 H -0.04 0.64 -0.08 -0.55 8.41 8.39 1p3iD1 HIS 1246 HA -0.03 0.10 0.71 -0.75 4.63 4.66 1p3iD1 HIS 1246 HB2 -0.05 0.06 0.13 -0.04 3.26 3.36 1p3iD1 HIS 1246 HB3 -0.04 -0.13 0.13 -0.04 3.20 3.12 1p3iD1 HIS 1246 HD2 -0.04 -0.04 -0.08 -0.04 6.97 6.77 1p3iD1 HIS 1246 HE1 -0.02 -0.04 0.02 -0.04 7.75 7.66 1p3iD1 PRO 1247 HA -0.01 0.13 0.47 -0.51 4.44 4.52 1p3iD1 PRO 1247 HB2 0.01 -0.06 0.01 -0.04 2.28 2.20 1p3iD1 PRO 1247 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 1p3iD1 PRO 1247 HG2 -0.00 -0.03 0.02 -0.04 2.03 1.98 1p3iD1 PRO 1247 HG3 -0.01 0.27 0.05 -0.04 2.03 2.30 1p3iD1 PRO 1247 HD2 0.04 0.01 0.04 -0.04 3.68 3.73 1p3iD1 PRO 1247 HD3 -0.02 0.22 -0.47 -0.04 3.65 3.34 1p3iD1 ASP 1248 H 0.04 0.07 -0.36 -0.55 8.40 7.60 1p3iD1 ASP 1248 HA 0.01 0.24 0.91 -0.75 4.63 5.04 1p3iD1 ASP 1248 HB2 0.02 -0.01 0.02 -0.04 2.71 2.69 1p3iD1 ASP 1248 HB3 0.01 -0.03 0.16 -0.04 2.70 2.80 1p3iD1 THR 1249 H 0.01 0.67 -0.17 -0.55 8.28 8.25 1p3iD1 THR 1249 HA -0.02 0.06 0.89 -0.75 4.39 4.57 1p3iD1 THR 1249 HB 0.01 0.18 0.15 -0.04 4.32 4.61 1p3iD1 THR 1249 HG23 -0.08 -0.01 -0.08 -0.04 1.22 1.01 1p3iD1 GLY 1250 H 0.00 0.07 0.11 -0.55 8.43 8.06 1p3iD1 GLY 1250 HA2 0.04 0.22 0.73 -0.51 4.01 4.49 1p3iD1 GLY 1250 HA3 0.07 -0.02 0.30 -0.51 4.01 3.84 1p3iD1 ILE 1251 H 0.13 0.27 0.13 -0.55 8.25 8.23 1p3iD1 ILE 1251 HA 0.03 0.10 0.70 -0.75 4.18 4.26 1p3iD1 ILE 1251 HB 0.03 0.16 -0.23 -0.04 1.89 1.81 1p3iD1 ILE 1251 HG12 0.06 0.06 -0.16 -0.04 1.49 1.41 1p3iD1 ILE 1251 HG13 0.03 -0.07 0.06 -0.04 1.21 1.19 1p3iD1 ILE 1251 HG23 0.17 -0.01 -0.08 -0.04 0.93 0.98 1p3iD1 ILE 1251 HD13 0.04 0.01 -0.21 -0.04 0.88 0.68 1p3iD1 SER 1252 H 0.03 0.13 0.13 -0.55 8.46 8.20 1p3iD1 SER 1252 HA 0.03 0.20 0.61 -0.75 4.49 4.58 1p3iD1 SER 1252 HB2 0.01 0.05 0.17 -0.04 3.95 4.14 1p3iD1 SER 1252 HB3 0.01 0.13 0.14 -0.04 3.93 4.18 1p3iD1 SER 1253 H 0.02 0.22 0.19 -0.55 8.46 8.34 1p3iD1 SER 1253 HA 0.03 0.13 0.42 -0.75 4.49 4.32 1p3iD1 SER 1253 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 1p3iD1 SER 1253 HB3 0.01 0.08 0.14 -0.04 3.93 4.12 1p3iD1 LYS 1254 H 0.02 0.09 -0.15 -0.55 8.42 7.82 1p3iD1 LYS 1254 HA 0.02 0.14 0.46 -0.75 4.32 4.19 1p3iD1 LYS 1254 HB2 0.01 -0.06 0.09 -0.04 1.87 1.88 1p3iD1 LYS 1254 HB3 0.01 0.08 -0.00 -0.04 1.79 1.84 1p3iD1 LYS 1254 HG2 0.01 0.06 0.03 -0.04 1.46 1.52 1p3iD1 LYS 1254 HG3 0.01 -0.06 0.05 -0.04 1.46 1.42 1p3iD1 LYS 1254 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1p3iD1 LYS 1254 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 1p3iD1 LYS 1254 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1p3iD1 LYS 1254 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 1p3iD1 ALA 1255 H 0.02 0.04 -0.18 -0.55 8.40 7.73 1p3iD1 ALA 1255 HA 0.02 0.08 0.37 -0.75 4.34 4.05 1p3iD1 ALA 1255 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1p3iD1 MET 1256 H 0.04 0.54 -0.29 -0.55 8.47 8.21 1p3iD1 MET 1256 HA 0.07 0.03 0.35 -0.75 4.52 4.21 1p3iD1 MET 1256 HB2 0.08 0.07 -0.00 -0.04 2.15 2.25 1p3iD1 MET 1256 HB3 0.05 0.10 0.10 -0.04 2.03 2.24 1p3iD1 MET 1256 HG2 0.07 0.01 -0.03 -0.04 2.63 2.64 1p3iD1 MET 1256 HG3 0.07 -0.04 -0.19 -0.04 2.56 2.36 1p3iD1 MET 1256 HE3 0.19 0.01 -0.02 -0.04 2.10 2.25 1p3iD1 SER 1257 H 0.04 0.51 -0.24 -0.55 8.46 8.23 1p3iD1 SER 1257 HA 0.05 -0.02 0.44 -0.75 4.49 4.21 1p3iD1 SER 1257 HB2 0.03 0.02 0.15 -0.04 3.95 4.11 1p3iD1 SER 1257 HB3 0.03 0.12 0.25 -0.04 3.93 4.29 1p3iD1 ILE 1258 H 0.04 0.59 -0.10 -0.55 8.25 8.22 1p3iD1 ILE 1258 HA 0.06 0.03 0.50 -0.75 4.18 4.01 1p3iD1 ILE 1258 HB 0.03 0.13 0.19 -0.04 1.89 2.19 1p3iD1 ILE 1258 HG12 0.03 -0.01 0.04 -0.04 1.49 1.50 1p3iD1 ILE 1258 HG13 0.03 0.07 0.05 -0.04 1.21 1.31 1p3iD1 ILE 1258 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1p3iD1 ILE 1258 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 1p3iD1 MET 1259 H 0.07 0.49 -0.18 -0.55 8.47 8.30 1p3iD1 MET 1259 HA 0.14 0.02 0.38 -0.75 4.52 4.32 1p3iD1 MET 1259 HB2 0.09 0.10 0.17 -0.04 2.15 2.47 1p3iD1 MET 1259 HB3 0.12 -0.07 0.00 -0.04 2.03 2.04 1p3iD1 MET 1259 HG2 0.03 0.15 0.03 -0.04 2.63 2.80 1p3iD1 MET 1259 HG3 0.05 -0.02 -0.03 -0.04 2.56 2.52 1p3iD1 MET 1259 HE3 0.12 -0.01 0.01 -0.04 2.10 2.17 1p3iD1 ASN 1260 H 0.10 0.60 -0.16 -0.55 8.53 8.53 1p3iD1 ASN 1260 HA 0.16 -0.05 0.54 -0.75 4.76 4.66 1p3iD1 ASN 1260 HB2 0.12 0.01 0.14 -0.04 2.88 3.11 1p3iD1 ASN 1260 HB3 0.09 0.18 0.18 -0.04 2.79 3.19 1p3iD1 ASN 1260 HD21 0.07 0.07 0.06 -0.04 7.03 7.19 1p3iD1 ASN 1260 HD22 0.07 0.09 -0.00 -0.04 7.74 7.85 1p3iD1 SER 1261 H 0.09 0.54 -0.11 -0.55 8.46 8.43 1p3iD1 SER 1261 HA 0.06 0.01 0.45 -0.75 4.49 4.26 1p3iD1 SER 1261 HB2 0.09 0.13 0.17 -0.04 3.95 4.30 1p3iD1 SER 1261 HB3 0.07 -0.04 0.02 -0.04 3.93 3.93 1p3iD1 PHE 1262 H 0.21 0.58 -0.13 -0.55 8.34 8.45 1p3iD1 PHE 1262 HA 0.01 0.01 0.43 -0.75 4.62 4.31 1p3iD1 PHE 1262 HB2 0.00 0.02 0.11 -0.04 3.15 3.23 1p3iD1 PHE 1262 HB3 -0.00 0.08 0.23 -0.04 3.06 3.32 1p3iD1 PHE 1262 HD2 -0.01 0.01 0.01 -0.04 7.28 7.24 1p3iD1 PHE 1262 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.30 1p3iD1 PHE 1262 HZ -0.01 0.01 -0.03 -0.04 7.32 7.24 1p3iD1 VAL 1263 H 0.02 0.61 -0.04 -0.55 8.24 8.28 1p3iD1 VAL 1263 HA -0.48 0.01 0.35 -0.75 4.13 3.25 1p3iD1 VAL 1263 HB -0.28 0.05 0.18 -0.04 2.12 2.04 1p3iD1 VAL 1263 HG13 -1.10 -0.01 -0.11 -0.04 0.97 -0.29 1p3iD1 VAL 1263 HG23 -0.10 0.03 0.06 -0.04 0.95 0.90 1p3iD1 ASN 1264 H -0.04 0.50 -0.14 -0.55 8.53 8.30 1p3iD1 ASN 1264 HA 0.03 -0.01 0.41 -0.75 4.76 4.43 1p3iD1 ASN 1264 HB2 0.04 0.11 0.20 -0.04 2.88 3.19 1p3iD1 ASN 1264 HB3 0.04 -0.03 0.02 -0.04 2.79 2.78 1p3iD1 ASN 1264 HD21 0.16 -0.12 0.03 -0.04 7.03 7.06 1p3iD1 ASN 1264 HD22 0.11 0.15 -0.03 -0.04 7.74 7.92 1p3iD1 ASP 1265 H -0.04 0.65 -0.16 -0.55 8.40 8.30 1p3iD1 ASP 1265 HA 0.01 -0.01 0.43 -0.75 4.63 4.30 1p3iD1 ASP 1265 HB2 0.02 0.06 0.15 -0.04 2.71 2.89 1p3iD1 ASP 1265 HB3 -0.05 0.11 0.22 -0.04 2.70 2.94 1p3iD1 VAL 1266 H -0.28 0.60 -0.01 -0.55 8.24 8.00 1p3iD1 VAL 1266 HA -0.12 -0.00 0.39 -0.75 4.13 3.64 1p3iD1 VAL 1266 HB -0.42 0.09 0.13 -0.04 2.12 1.89 1p3iD1 VAL 1266 HG13 -0.15 -0.01 -0.07 -0.04 0.97 0.69 1p3iD1 VAL 1266 HG23 -0.48 0.02 0.04 -0.04 0.95 0.48 1p3iD1 PHE 1267 H 0.00 0.59 -0.17 -0.55 8.34 8.21 1p3iD1 PHE 1267 HA -0.10 -0.02 0.42 -0.75 4.62 4.17 1p3iD1 PHE 1267 HB2 -0.11 0.01 0.10 -0.04 3.15 3.11 1p3iD1 PHE 1267 HB3 -0.05 0.19 0.20 -0.04 3.06 3.36 1p3iD1 PHE 1267 HD2 -0.02 0.03 -0.14 -0.04 7.28 7.11 1p3iD1 PHE 1267 HE2 -0.00 -0.00 -0.04 -0.04 7.38 7.29 1p3iD1 PHE 1267 HZ -0.01 0.00 -0.02 -0.04 7.32 7.25 1p3iD1 GLU 1268 H 0.14 0.60 -0.12 -0.55 8.60 8.67 1p3iD1 GLU 1268 HA 0.08 -0.02 0.40 -0.75 4.29 4.00 1p3iD1 GLU 1268 HB2 0.04 0.15 0.22 -0.04 2.09 2.45 1p3iD1 GLU 1268 HB3 0.04 -0.07 0.02 -0.04 1.99 1.95 1p3iD1 GLU 1268 HG2 0.13 -0.07 0.04 -0.04 2.34 2.40 1p3iD1 GLU 1268 HG3 0.18 0.19 0.11 -0.04 2.34 2.78 1p3iD1 ARG 1269 H -0.04 0.65 0.04 -0.55 8.46 8.56 1p3iD1 ARG 1269 HA -0.04 0.01 0.42 -0.75 4.34 3.97 1p3iD1 ARG 1269 HB2 -0.06 0.04 0.14 -0.04 1.90 1.98 1p3iD1 ARG 1269 HB3 -0.04 -0.01 0.00 -0.04 1.80 1.72 1p3iD1 ARG 1269 HG2 -0.02 -0.05 0.04 -0.04 1.67 1.60 1p3iD1 ARG 1269 HG3 -0.03 0.24 0.03 -0.04 1.67 1.87 1p3iD1 ARG 1269 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 1p3iD1 ARG 1269 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.17 1p3iD1 ILE 1270 H -0.12 0.68 -0.11 -0.55 8.25 8.15 1p3iD1 ILE 1270 HA -0.10 0.04 0.40 -0.75 4.18 3.77 1p3iD1 ILE 1270 HB -0.20 0.13 0.14 -0.04 1.89 1.92 1p3iD1 ILE 1270 HG12 -0.08 -0.03 -0.07 -0.04 1.49 1.27 1p3iD1 ILE 1270 HG13 -0.09 -0.01 0.01 -0.04 1.21 1.08 1p3iD1 ILE 1270 HG23 -0.14 -0.03 -0.14 -0.04 0.93 0.59 1p3iD1 ILE 1270 HD13 -0.09 -0.01 -0.05 -0.04 0.88 0.69 1p3iD1 ALA 1271 H -0.30 0.70 -0.07 -0.55 8.40 8.20 1p3iD1 ALA 1271 HA -0.22 -0.03 0.40 -0.75 4.34 3.73 1p3iD1 ALA 1271 HB3 -0.37 0.00 0.10 -0.04 1.41 1.10 1p3iD1 GLY 1272 H -0.11 0.79 -0.14 -0.55 8.43 8.43 1p3iD1 GLY 1272 HA2 -0.08 -0.03 0.38 -0.51 4.01 3.77 1p3iD1 GLY 1272 HA3 -0.06 0.09 0.34 -0.51 4.01 3.87 1p3iD1 GLU 1273 H -0.08 0.68 -0.06 -0.55 8.60 8.59 1p3iD1 GLU 1273 HA -0.09 -0.01 0.42 -0.75 4.29 3.85 1p3iD1 GLU 1273 HB2 -0.07 0.20 0.21 -0.04 2.09 2.38 1p3iD1 GLU 1273 HB3 -0.06 -0.07 0.00 -0.04 1.99 1.82 1p3iD1 GLU 1273 HG2 -0.03 0.01 0.05 -0.04 2.34 2.32 1p3iD1 GLU 1273 HG3 -0.03 0.04 0.01 -0.04 2.34 2.32 1p3iD1 ALA 1274 H -0.11 0.52 -0.32 -0.55 8.40 7.95 1p3iD1 ALA 1274 HA -0.08 0.01 0.38 -0.75 4.34 3.90 1p3iD1 ALA 1274 HB3 -0.09 -0.01 -0.02 -0.04 1.41 1.25 1p3iD1 SER 1275 H -0.10 0.69 -0.09 -0.55 8.46 8.42 1p3iD1 SER 1275 HA -0.01 -0.02 0.38 -0.75 4.49 4.08 1p3iD1 SER 1275 HB2 -0.07 0.03 0.13 -0.04 3.95 4.00 1p3iD1 SER 1275 HB3 -0.11 0.17 0.22 -0.04 3.93 4.17 1p3iD1 ARG 1276 H -0.19 0.58 -0.07 -0.55 8.46 8.24 1p3iD1 ARG 1276 HA -0.38 -0.01 0.38 -0.75 4.34 3.57 1p3iD1 ARG 1276 HB2 -0.29 0.11 0.16 -0.04 1.90 1.84 1p3iD1 ARG 1276 HB3 -0.92 -0.03 -0.02 -0.04 1.80 0.78 1p3iD1 ARG 1276 HG2 -0.13 -0.04 0.03 -0.04 1.67 1.49 1p3iD1 ARG 1276 HG3 -0.17 0.02 0.04 -0.04 1.67 1.52 1p3iD1 ARG 1276 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.15 1p3iD1 ARG 1276 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.19 1p3iD1 LEU 1277 H -0.25 0.59 -0.14 -0.55 8.37 8.01 1p3iD1 LEU 1277 HA -0.22 -0.02 0.33 -0.75 4.35 3.69 1p3iD1 LEU 1277 HB2 -0.11 0.24 0.19 -0.04 1.64 1.92 1p3iD1 LEU 1277 HB3 -0.08 0.05 0.13 -0.04 1.64 1.70 1p3iD1 LEU 1277 HG -0.02 -0.04 -0.05 -0.04 1.64 1.49 1p3iD1 LEU 1277 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 1p3iD1 LEU 1277 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 1p3iD1 ALA 1278 H -0.07 0.60 -0.21 -0.55 8.40 8.17 1p3iD1 ALA 1278 HA -0.02 -0.05 0.37 -0.75 4.34 3.88 1p3iD1 ALA 1278 HB3 -0.00 0.04 -0.00 -0.04 1.41 1.40 1p3iD1 HIS 1279 H 0.14 0.52 -0.05 -0.55 8.41 8.48 1p3iD1 HIS 1279 HA 0.00 -0.01 0.43 -0.75 4.63 4.30 1p3iD1 HIS 1279 HB2 -0.11 0.08 0.23 -0.04 3.26 3.42 1p3iD1 HIS 1279 HB3 0.06 -0.06 0.00 -0.04 3.20 3.16 1p3iD1 HIS 1279 HD2 0.02 -0.03 0.00 -0.04 6.97 6.92 1p3iD1 HIS 1279 HE1 -0.03 -0.04 -0.01 -0.04 7.75 7.63 1p3iD1 TYR 1280 H -0.03 0.79 0.01 -0.55 8.29 8.50 1p3iD1 TYR 1280 HA 0.04 -0.04 0.36 -0.75 4.56 4.17 1p3iD1 TYR 1280 HB2 0.02 0.11 0.06 -0.04 3.06 3.22 1p3iD1 TYR 1280 HB3 0.01 -0.07 0.05 -0.04 2.98 2.93 1p3iD1 TYR 1280 HD2 0.03 -0.04 -0.04 -0.04 7.15 7.06 1p3iD1 TYR 1280 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.75 1p3iD1 ASN 1281 H 0.08 0.40 -0.52 -0.55 8.53 7.95 1p3iD1 ASN 1281 HA 0.06 0.14 0.90 -0.75 4.76 5.10 1p3iD1 ASN 1281 HB2 0.02 0.08 0.08 -0.04 2.88 3.02 1p3iD1 ASN 1281 HB3 0.02 -0.08 0.14 -0.04 2.79 2.83 1p3iD1 ASN 1281 HD21 0.07 -0.10 -0.04 -0.04 7.03 6.92 1p3iD1 ASN 1281 HD22 0.05 0.40 0.04 -0.04 7.74 8.18 1p3iD1 LYS 1282 H 0.03 0.62 -0.15 -0.55 8.42 8.37 1p3iD1 LYS 1282 HA -0.04 -0.01 0.35 -0.75 4.32 3.88 1p3iD1 LYS 1282 HB2 -0.00 0.15 0.05 -0.04 1.87 2.03 1p3iD1 LYS 1282 HB3 -0.01 -0.10 0.16 -0.04 1.79 1.80 1p3iD1 LYS 1282 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.41 1p3iD1 LYS 1282 HG3 0.02 0.04 -0.33 -0.04 1.46 1.16 1p3iD1 LYS 1282 HD2 0.01 0.01 -0.06 -0.04 1.69 1.60 1p3iD1 LYS 1282 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.58 1p3iD1 LYS 1282 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1p3iD1 LYS 1282 HE3 0.01 0.06 -0.02 -0.04 2.99 3.00 1p3iD1 ARG 1283 H -0.06 0.56 -0.02 -0.55 8.46 8.39 1p3iD1 ARG 1283 HA -0.04 0.10 0.86 -0.75 4.34 4.51 1p3iD1 ARG 1283 HB2 -0.03 0.03 0.08 -0.04 1.90 1.93 1p3iD1 ARG 1283 HB3 -0.03 -0.14 0.06 -0.04 1.80 1.65 1p3iD1 ARG 1283 HG2 -0.01 0.30 -0.51 -0.04 1.67 1.41 1p3iD1 ARG 1283 HG3 -0.01 -0.05 -0.06 -0.04 1.67 1.51 1p3iD1 ARG 1283 HD2 -0.01 -0.10 0.03 -0.04 3.22 3.10 1p3iD1 ARG 1283 HD3 -0.02 0.01 0.07 -0.04 3.22 3.24 1p3iD1 SER 1284 H -0.04 0.14 0.12 -0.55 8.46 8.13 1p3iD1 SER 1284 HA -0.10 0.21 0.73 -0.75 4.49 4.58 1p3iD1 SER 1284 HB2 -0.04 -0.00 0.09 -0.04 3.95 3.96 1p3iD1 SER 1284 HB3 -0.06 0.04 0.00 -0.04 3.93 3.87 1p3iD1 THR 1285 H -0.03 0.06 -0.10 -0.55 8.28 7.66 1p3iD1 THR 1285 HA -0.02 0.29 1.12 -0.75 4.39 5.03 1p3iD1 THR 1285 HB -0.02 -0.04 0.03 -0.04 4.32 4.25 1p3iD1 THR 1285 HG23 -0.01 -0.00 -0.25 -0.04 1.22 0.91 1p3iD1 ILE 1286 H -0.02 0.22 0.09 -0.55 8.25 7.99 1p3iD1 ILE 1286 HA -0.03 0.13 0.77 -0.75 4.18 4.29 1p3iD1 ILE 1286 HB -0.03 -0.00 0.16 -0.04 1.89 1.98 1p3iD1 ILE 1286 HG12 -0.03 0.08 -0.16 -0.04 1.49 1.34 1p3iD1 ILE 1286 HG13 -0.01 0.02 -0.14 -0.04 1.21 1.03 1p3iD1 ILE 1286 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1p3iD1 ILE 1286 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 1p3iD1 THR 1287 H -0.03 0.14 0.10 -0.55 8.28 7.94 1p3iD1 THR 1287 HA -0.03 0.31 0.85 -0.75 4.39 4.77 1p3iD1 THR 1287 HB -0.02 0.01 0.17 -0.04 4.32 4.44 1p3iD1 THR 1287 HG23 -0.01 0.08 -0.13 -0.04 1.22 1.11 1p3iD1 SER 1288 H -0.03 0.25 0.15 -0.55 8.46 8.29 1p3iD1 SER 1288 HA -0.04 0.11 0.42 -0.75 4.49 4.23 1p3iD1 SER 1288 HB2 -0.03 0.05 0.04 -0.04 3.95 3.98 1p3iD1 SER 1288 HB3 -0.04 0.08 0.11 -0.04 3.93 4.04 1p3iD1 ARG 1289 H -0.02 0.08 -0.21 -0.55 8.46 7.76 1p3iD1 ARG 1289 HA -0.02 0.11 0.40 -0.75 4.34 4.08 1p3iD1 ARG 1289 HB2 -0.01 0.02 0.07 -0.04 1.90 1.95 1p3iD1 ARG 1289 HB3 -0.01 -0.00 0.01 -0.04 1.80 1.75 1p3iD1 ARG 1289 HG2 -0.01 0.03 -0.11 -0.04 1.67 1.54 1p3iD1 ARG 1289 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 1p3iD1 ARG 1289 HD2 -0.01 -0.00 0.00 -0.04 3.22 3.17 1p3iD1 ARG 1289 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.18 1p3iD1 GLU 1290 H -0.03 0.17 -0.37 -0.55 8.60 7.82 1p3iD1 GLU 1290 HA -0.03 0.10 0.44 -0.75 4.29 4.04 1p3iD1 GLU 1290 HB2 -0.05 0.08 0.07 -0.04 2.09 2.14 1p3iD1 GLU 1290 HB3 -0.05 0.11 0.10 -0.04 1.99 2.12 1p3iD1 GLU 1290 HG2 -0.03 -0.17 0.16 -0.04 2.34 2.25 1p3iD1 GLU 1290 HG3 -0.03 0.05 0.27 -0.04 2.34 2.59 1p3iD1 ILE 1291 H -0.05 0.36 -0.09 -0.55 8.25 7.92 1p3iD1 ILE 1291 HA -0.08 0.06 0.31 -0.75 4.18 3.73 1p3iD1 ILE 1291 HB -0.05 0.09 0.11 -0.04 1.89 2.00 1p3iD1 ILE 1291 HG12 -0.07 0.12 -0.02 -0.04 1.49 1.48 1p3iD1 ILE 1291 HG13 -0.08 -0.00 -0.04 -0.04 1.21 1.05 1p3iD1 ILE 1291 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.71 1p3iD1 ILE 1291 HD13 -0.12 -0.00 -0.08 -0.04 0.88 0.63 1p3iD1 GLN 1292 H -0.03 0.44 -0.38 -0.55 8.47 7.95 1p3iD1 GLN 1292 HA -0.03 0.01 0.33 -0.75 4.36 3.92 1p3iD1 GLN 1292 HB2 -0.02 0.03 0.07 -0.04 2.15 2.19 1p3iD1 GLN 1292 HB3 -0.02 0.09 0.13 -0.04 2.02 2.17 1p3iD1 GLN 1292 HG2 -0.01 0.02 -0.20 -0.04 2.40 2.17 1p3iD1 GLN 1292 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 1p3iD1 GLN 1292 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 1p3iD1 GLN 1292 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 1p3iD1 THR 1293 H -0.02 0.51 -0.04 -0.55 8.28 8.18 1p3iD1 THR 1293 HA -0.01 0.03 0.43 -0.75 4.39 4.09 1p3iD1 THR 1293 HB -0.02 0.07 0.13 -0.04 4.32 4.45 1p3iD1 THR 1293 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.14 1p3iD1 ALA 1294 H -0.04 0.58 -0.29 -0.55 8.40 8.10 1p3iD1 ALA 1294 HA -0.04 -0.01 0.27 -0.75 4.34 3.81 1p3iD1 ALA 1294 HB3 -0.07 0.03 0.07 -0.04 1.41 1.40 1p3iD1 VAL 1295 H -0.04 0.69 -0.07 -0.55 8.24 8.27 1p3iD1 VAL 1295 HA -0.03 -0.03 0.45 -0.75 4.13 3.76 1p3iD1 VAL 1295 HB -0.02 0.12 0.16 -0.04 2.12 2.33 1p3iD1 VAL 1295 HG13 -0.01 -0.03 -0.13 -0.04 0.97 0.76 1p3iD1 VAL 1295 HG23 -0.04 -0.00 0.01 -0.04 0.95 0.87 1p3iD1 ARG 1296 H -0.01 0.46 -0.30 -0.55 8.46 8.05 1p3iD1 ARG 1296 HA -0.00 0.01 0.45 -0.75 4.34 4.05 1p3iD1 ARG 1296 HB2 -0.01 0.12 0.21 -0.04 1.90 2.17 1p3iD1 ARG 1296 HB3 -0.00 -0.05 -0.01 -0.04 1.80 1.70 1p3iD1 ARG 1296 HG2 -0.00 -0.06 -0.01 -0.04 1.67 1.56 1p3iD1 ARG 1296 HG3 -0.01 -0.00 -0.01 -0.04 1.67 1.61 1p3iD1 ARG 1296 HD2 -0.01 0.01 -0.09 -0.04 3.22 3.10 1p3iD1 ARG 1296 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1p3iD1 LEU 1297 H -0.01 0.48 -0.10 -0.55 8.37 8.19 1p3iD1 LEU 1297 HA 0.00 0.02 0.51 -0.75 4.35 4.14 1p3iD1 LEU 1297 HB2 -0.01 0.08 0.11 -0.04 1.64 1.79 1p3iD1 LEU 1297 HB3 0.00 -0.06 0.01 -0.04 1.64 1.55 1p3iD1 LEU 1297 HG 0.00 0.08 -0.00 -0.04 1.64 1.68 1p3iD1 LEU 1297 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1p3iD1 LEU 1297 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 1p3iD1 LEU 1298 H -0.01 0.35 -0.21 -0.55 8.37 7.95 1p3iD1 LEU 1298 HA -0.00 0.11 0.67 -0.75 4.35 4.37 1p3iD1 LEU 1298 HB2 -0.03 0.05 0.04 -0.04 1.64 1.67 1p3iD1 LEU 1298 HB3 -0.02 -0.02 0.11 -0.04 1.64 1.67 1p3iD1 LEU 1298 HG -0.01 -0.02 -0.12 -0.04 1.64 1.46 1p3iD1 LEU 1298 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 1p3iD1 LEU 1298 HD23 -0.04 -0.03 -0.10 -0.04 0.89 0.67 1p3iD1 LEU 1299 H -0.00 0.56 0.11 -0.55 8.37 8.50 1p3iD1 LEU 1299 HA 0.02 0.11 0.65 -0.75 4.35 4.38 1p3iD1 LEU 1299 HB2 0.02 -0.03 -0.02 -0.04 1.64 1.57 1p3iD1 LEU 1299 HB3 0.02 -0.07 0.01 -0.04 1.64 1.57 1p3iD1 LEU 1299 HG -0.00 0.12 0.11 -0.04 1.64 1.82 1p3iD1 LEU 1299 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.76 1p3iD1 LEU 1299 HD23 0.00 -0.03 -0.10 -0.04 0.89 0.72 1p3iD1 PRO 1300 HA 0.01 0.19 0.56 -0.51 4.44 4.70 1p3iD1 PRO 1300 HB2 0.01 -0.05 0.04 -0.04 2.28 2.23 1p3iD1 PRO 1300 HB3 0.01 0.10 0.11 -0.04 2.02 2.21 1p3iD1 PRO 1300 HG2 0.02 -0.12 0.04 -0.04 2.03 1.93 1p3iD1 PRO 1300 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 1p3iD1 PRO 1300 HD2 0.03 0.02 0.23 -0.04 3.68 3.92 1p3iD1 PRO 1300 HD3 0.02 0.25 0.23 -0.04 3.65 4.11 1p3iD1 GLY 1301 H 0.01 0.18 0.16 -0.55 8.43 8.24 1p3iD1 GLY 1301 HA2 0.02 0.12 0.36 -0.51 4.01 3.99 1p3iD1 GLY 1301 HA3 0.02 -0.02 0.42 -0.51 4.01 3.92 1p3iD1 GLU 1302 H 0.03 0.14 0.12 -0.55 8.60 8.34 1p3iD1 GLU 1302 HA 0.12 0.05 0.43 -0.75 4.29 4.13 1p3iD1 GLU 1302 HB2 0.03 -0.00 0.16 -0.04 2.09 2.24 1p3iD1 GLU 1302 HB3 -0.00 0.05 0.01 -0.04 1.99 2.00 1p3iD1 GLU 1302 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 1p3iD1 GLU 1302 HG3 0.09 0.00 0.04 -0.04 2.34 2.43 1p3iD1 LEU 1303 H 0.03 0.25 -0.19 -0.55 8.37 7.91 1p3iD1 LEU 1303 HA 0.03 0.03 0.41 -0.75 4.35 4.05 1p3iD1 LEU 1303 HB2 0.03 0.18 0.09 -0.04 1.64 1.90 1p3iD1 LEU 1303 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 1p3iD1 LEU 1303 HG -0.00 -0.05 0.02 -0.04 1.64 1.56 1p3iD1 LEU 1303 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1p3iD1 LEU 1303 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 1p3iD1 ALA 1304 H 0.04 0.53 -0.27 -0.55 8.40 8.15 1p3iD1 ALA 1304 HA 0.03 0.01 0.31 -0.75 4.34 3.93 1p3iD1 ALA 1304 HB3 0.02 0.08 -0.05 -0.04 1.41 1.42 1p3iD1 LYS 1305 H 0.06 0.44 -0.14 -0.55 8.42 8.23 1p3iD1 LYS 1305 HA -0.01 0.02 0.32 -0.75 4.32 3.90 1p3iD1 LYS 1305 HB2 0.09 0.09 0.14 -0.04 1.87 2.15 1p3iD1 LYS 1305 HB3 -0.08 -0.02 -0.00 -0.04 1.79 1.64 1p3iD1 LYS 1305 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.41 1p3iD1 LYS 1305 HG3 0.03 0.13 -0.01 -0.04 1.46 1.57 1p3iD1 LYS 1305 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.62 1p3iD1 LYS 1305 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1p3iD1 LYS 1305 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1p3iD1 LYS 1305 HE3 0.02 -0.03 -0.08 -0.04 2.99 2.87 1p3iD1 HIS 1306 H 0.25 0.52 -0.15 -0.55 8.41 8.49 1p3iD1 HIS 1306 HA 0.00 0.03 0.46 -0.75 4.63 4.37 1p3iD1 HIS 1306 HB2 0.01 0.10 0.15 -0.04 3.26 3.48 1p3iD1 HIS 1306 HB3 0.00 -0.04 0.03 -0.04 3.20 3.15 1p3iD1 HIS 1306 HD2 0.00 -0.00 0.01 -0.04 6.97 6.93 1p3iD1 HIS 1306 HE1 0.00 -0.04 0.01 -0.04 7.75 7.68 1p3iD1 ALA 1307 H 0.09 0.67 -0.11 -0.55 8.40 8.51 1p3iD1 ALA 1307 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 1p3iD1 ALA 1307 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1p3iD1 VAL 1308 H 0.01 0.83 -0.01 -0.55 8.24 8.53 1p3iD1 VAL 1308 HA -0.01 -0.04 0.36 -0.75 4.13 3.69 1p3iD1 VAL 1308 HB -0.01 0.16 0.14 -0.04 2.12 2.37 1p3iD1 VAL 1308 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.70 1p3iD1 VAL 1308 HG23 -0.01 0.00 0.01 -0.04 0.95 0.92 1p3iD1 SER 1309 H -0.02 0.50 -0.31 -0.55 8.46 8.08 1p3iD1 SER 1309 HA -0.02 -0.02 0.43 -0.75 4.49 4.12 1p3iD1 SER 1309 HB2 -0.08 0.03 0.13 -0.04 3.95 3.99 1p3iD1 SER 1309 HB3 -0.05 0.17 0.22 -0.04 3.93 4.23 1p3iD1 GLU 1310 H 0.01 0.63 0.02 -0.55 8.60 8.71 1p3iD1 GLU 1310 HA 0.01 -0.01 0.46 -0.75 4.29 4.00 1p3iD1 GLU 1310 HB2 0.02 0.10 0.17 -0.04 2.09 2.34 1p3iD1 GLU 1310 HB3 0.02 -0.06 0.05 -0.04 1.99 1.95 1p3iD1 GLU 1310 HG2 0.03 -0.04 0.08 -0.04 2.34 2.37 1p3iD1 GLU 1310 HG3 0.05 0.03 0.04 -0.04 2.34 2.42 1p3iD1 GLY 1311 H 0.00 0.76 -0.13 -0.55 8.43 8.51 1p3iD1 GLY 1311 HA2 -0.01 -0.01 0.42 -0.51 4.01 3.89 1p3iD1 GLY 1311 HA3 -0.01 0.04 0.29 -0.51 4.01 3.82 1p3iD1 THR 1312 H -0.01 0.77 0.03 -0.55 8.28 8.53 1p3iD1 THR 1312 HA -0.00 -0.05 0.41 -0.75 4.39 3.99 1p3iD1 THR 1312 HB -0.01 0.11 0.15 -0.04 4.32 4.53 1p3iD1 THR 1312 HG23 -0.00 -0.03 -0.03 -0.04 1.22 1.11 1p3iD1 LYS 1313 H 0.00 0.62 -0.18 -0.55 8.42 8.31 1p3iD1 LYS 1313 HA 0.01 -0.02 0.40 -0.75 4.32 3.95 1p3iD1 LYS 1313 HB2 0.00 0.06 0.13 -0.04 1.87 2.02 1p3iD1 LYS 1313 HB3 0.01 0.12 0.22 -0.04 1.79 2.10 1p3iD1 LYS 1313 HG2 0.02 -0.03 -0.20 -0.04 1.46 1.21 1p3iD1 LYS 1313 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1p3iD1 LYS 1313 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1p3iD1 LYS 1313 HD3 0.02 0.02 0.01 -0.04 1.68 1.68 1p3iD1 LYS 1313 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1p3iD1 LYS 1313 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 1p3iD1 ALA 1314 H 0.01 0.67 -0.07 -0.55 8.40 8.46 1p3iD1 ALA 1314 HA 0.04 -0.00 0.40 -0.75 4.34 4.03 1p3iD1 ALA 1314 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1p3iD1 VAL 1315 H 0.01 0.53 -0.14 -0.55 8.24 8.09 1p3iD1 VAL 1315 HA 0.04 0.02 0.45 -0.75 4.13 3.88 1p3iD1 VAL 1315 HB 0.01 0.09 0.17 -0.04 2.12 2.35 1p3iD1 VAL 1315 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 1p3iD1 VAL 1315 HG23 -0.03 0.03 0.03 -0.04 0.95 0.94 1p3iD1 THR 1316 H 0.03 0.65 -0.00 -0.55 8.28 8.41 1p3iD1 THR 1316 HA 0.04 -0.01 0.39 -0.75 4.39 4.05 1p3iD1 THR 1316 HB 0.02 0.12 0.18 -0.04 4.32 4.60 1p3iD1 THR 1316 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.12 1p3iD1 LYS 1317 H 0.05 0.63 -0.11 -0.55 8.42 8.43 1p3iD1 LYS 1317 HA 0.03 -0.00 0.42 -0.75 4.32 4.01 1p3iD1 LYS 1317 HB2 0.03 -0.00 0.10 -0.04 1.87 1.96 1p3iD1 LYS 1317 HB3 0.06 0.07 0.12 -0.04 1.79 2.00 1p3iD1 LYS 1317 HG2 0.03 0.01 -0.18 -0.04 1.46 1.28 1p3iD1 LYS 1317 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 1p3iD1 LYS 1317 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1p3iD1 LYS 1317 HD3 0.04 0.01 -0.03 -0.04 1.68 1.65 1p3iD1 LYS 1317 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 1p3iD1 LYS 1317 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1p3iD1 TYR 1318 H 0.17 0.64 -0.12 -0.55 8.29 8.43 1p3iD1 TYR 1318 HA 0.00 -0.05 0.43 -0.75 4.56 4.20 1p3iD1 TYR 1318 HB2 0.00 0.01 0.18 -0.04 3.06 3.21 1p3iD1 TYR 1318 HB3 0.00 0.11 0.23 -0.04 2.98 3.28 1p3iD1 TYR 1318 HD2 0.00 0.00 -0.06 -0.04 7.15 7.06 1p3iD1 TYR 1318 HE2 0.00 -0.04 -0.01 -0.04 6.85 6.76 1p3iD1 THR 1319 H 0.12 0.51 -0.21 -0.55 8.28 8.15 1p3iD1 THR 1319 HA -0.03 0.08 0.52 -0.75 4.39 4.20 1p3iD1 THR 1319 HB 0.04 0.07 0.13 -0.04 4.32 4.52 1p3iD1 THR 1319 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.09 1p3iD1 SER 1320 H 0.00 0.40 -0.12 -0.55 8.46 8.19 1p3iD1 SER 1320 HA -0.02 -0.04 0.36 -0.75 4.49 4.04 1p3iD1 SER 1320 HB2 -0.01 -0.12 0.10 -0.04 3.95 3.88 1p3iD1 SER 1320 HB3 0.00 0.04 0.15 -0.04 3.93 4.07 1p3iD1 ALA 1321 H -0.09 0.32 -0.43 -0.55 8.40 7.66 1p3iD1 ALA 1321 HA -0.05 -0.03 0.74 -0.75 4.34 4.24 1p3iD1 ALA 1321 HB3 -0.10 -0.01 0.07 -0.04 1.41 1.33 1p3iD1 LYS 1322 H -0.05 0.04 0.08 -0.55 8.42 7.94 1p3iD1 LYS 1322 HA -0.04 -0.01 0.20 -0.75 4.32 3.71 1p3iD1 LYS 1322 HB2 -0.07 -0.08 -0.16 -0.04 1.87 1.52 1p3iD1 LYS 1322 HB3 -0.12 0.30 0.13 -0.04 1.79 2.07 1p3iD1 LYS 1322 HG2 -0.05 0.01 0.07 -0.04 1.46 1.45 1p3iD1 LYS 1322 HG3 -0.04 -0.04 0.05 -0.04 1.46 1.39 1p3iD1 LYS 1322 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 1p3iD1 LYS 1322 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 1p3iD1 LYS 1322 HE2 -0.10 0.09 0.01 -0.04 2.99 2.95 1p3iD1 LYS 1322 HE3 -0.05 0.00 0.03 -0.04 2.99 2.93