============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 4 0.840 9.258 38.997 11.420 -99.200 -91.000 TYR 12 0.840 9.912 30.425 17.486 -99.200 -91.000 TRP 27 1.040 3.805 39.544 11.059 -99.200 -91.000 TRP6 27 1.020 1.924 38.179 10.624 -99.200 -91.000 PHE 28 1.000 3.731 40.711 19.200 -99.200 -91.000 HIS 29 0.900 8.660 34.029 17.539 -99.200 -91.000 PHE 30 1.000 -0.491 30.739 16.968 -99.200 -91.000 HIS 37 0.900 -7.055 28.270 20.302 -99.200 -91.000 TRP 43 1.040 -3.923 38.117 19.714 -99.200 -91.000 TRP6 43 1.020 -1.749 38.917 19.207 -99.200 -91.000 TYR 44 0.840 -6.966 44.744 18.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qicA1 GLU 209 HA 0.00 -0.07 0.19 -0.75 4.29 3.66 2qicA1 GLU 209 HB2 -0.00 -0.00 0.09 -0.04 2.09 2.13 2qicA1 GLU 209 HB3 -0.01 -0.04 -0.06 -0.04 1.99 1.84 2qicA1 GLU 209 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 2qicA1 GLU 209 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 2qicA1 PRO 210 HA -0.13 0.02 0.52 -0.51 4.44 4.34 2qicA1 PRO 210 HB2 -0.33 0.05 0.00 -0.04 2.28 1.96 2qicA1 PRO 210 HB3 -0.09 -0.01 0.11 -0.04 2.02 1.98 2qicA1 PRO 210 HG2 0.12 -0.03 0.08 -0.04 2.03 2.16 2qicA1 PRO 210 HG3 0.06 -0.01 0.07 -0.04 2.03 2.10 2qicA1 PRO 210 HD2 0.02 0.23 0.18 -0.04 3.68 4.07 2qicA1 PRO 210 HD3 -0.00 0.03 0.14 -0.04 3.65 3.78 2qicA1 THR 211 H -0.28 0.14 0.20 -0.55 8.28 7.78 2qicA1 THR 211 HA -0.00 0.15 0.59 -0.75 4.39 4.38 2qicA1 THR 211 HB -0.01 -0.05 -0.40 -0.04 4.32 3.82 2qicA1 THR 211 HG23 0.00 0.02 -0.26 -0.04 1.22 0.94 2qicA1 TYR 212 H 0.13 0.68 0.17 -0.55 8.29 8.72 2qicA1 TYR 212 HA -0.06 0.20 0.80 -0.75 4.56 4.75 2qicA1 TYR 212 HB2 -0.19 -0.06 -0.10 -0.04 3.06 2.66 2qicA1 TYR 212 HB3 -0.08 0.00 0.22 -0.04 2.98 3.09 2qicA1 TYR 212 HD2 0.05 0.03 -0.11 -0.04 7.15 7.08 2qicA1 TYR 212 HE2 -0.01 0.02 -0.10 -0.04 6.85 6.72 2qicA1 CYS 213 H -0.16 0.46 0.29 -0.55 8.50 8.55 2qicA1 CYS 213 HA -0.79 0.10 0.47 -0.75 4.58 3.60 2qicA1 CYS 213 HB2 -0.30 0.03 -0.05 -0.04 2.97 2.61 2qicA1 CYS 213 HB3 0.12 0.04 0.16 -0.04 2.97 3.25 2qicA1 LEU 214 H 0.15 0.12 0.21 -0.55 8.37 8.31 2qicA1 LEU 214 HA 0.08 0.16 0.55 -0.75 4.35 4.39 2qicA1 LEU 214 HB2 0.16 0.07 0.16 -0.04 1.64 1.99 2qicA1 LEU 214 HB3 0.32 -0.06 0.12 -0.04 1.64 1.98 2qicA1 LEU 214 HG 0.36 -0.14 0.14 -0.04 1.64 1.96 2qicA1 LEU 214 HD13 0.16 0.04 -0.15 -0.04 0.93 0.95 2qicA1 LEU 214 HD23 0.25 0.03 0.05 -0.04 0.89 1.18 2qicA1 CYS 215 H 0.13 -0.05 -0.21 -0.55 8.50 7.82 2qicA1 CYS 215 HA 0.09 0.21 0.71 -0.75 4.58 4.84 2qicA1 CYS 215 HB2 0.11 0.06 0.07 -0.04 2.97 3.17 2qicA1 CYS 215 HB3 0.15 -0.04 0.04 -0.04 2.97 3.08 2qicA1 ASN 216 H 0.07 0.21 -0.20 -0.55 8.53 8.07 2qicA1 ASN 216 HA 0.03 0.11 0.25 -0.75 4.76 4.39 2qicA1 ASN 216 HB2 0.04 0.18 -0.09 -0.04 2.88 2.97 2qicA1 ASN 216 HB3 0.02 -0.04 0.17 -0.04 2.79 2.90 2qicA1 ASN 216 HD21 0.00 -0.04 -0.06 -0.04 7.03 6.90 2qicA1 ASN 216 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 2qicA1 GLN 217 H 0.20 0.08 -0.04 -0.55 8.47 8.16 2qicA1 GLN 217 HA 0.10 0.20 0.82 -0.75 4.36 4.74 2qicA1 GLN 217 HB2 0.22 -0.10 -0.01 -0.04 2.15 2.22 2qicA1 GLN 217 HB3 0.18 0.02 0.06 -0.04 2.02 2.24 2qicA1 GLN 217 HG2 0.11 0.04 -0.27 -0.04 2.40 2.23 2qicA1 GLN 217 HG3 0.10 -0.06 -0.05 -0.04 2.39 2.34 2qicA1 GLN 217 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.91 2qicA1 GLN 217 HE22 0.06 0.19 -0.11 -0.04 7.69 7.79 2qicA1 VAL 218 H 0.14 0.08 0.11 -0.55 8.24 8.02 2qicA1 VAL 218 HA 0.16 0.29 0.50 -0.75 4.13 4.33 2qicA1 VAL 218 HB 0.13 -0.08 0.03 -0.04 2.12 2.15 2qicA1 VAL 218 HG13 0.10 0.09 0.05 -0.04 0.97 1.17 2qicA1 VAL 218 HG23 0.06 0.04 -0.02 -0.04 0.95 0.99 2qicA1 SER 219 H 0.18 0.22 0.12 -0.55 8.46 8.43 2qicA1 SER 219 HA 0.02 -0.00 0.39 -0.75 4.49 4.14 2qicA1 SER 219 HB2 -0.25 0.02 0.01 -0.04 3.95 3.68 2qicA1 SER 219 HB3 -0.04 0.02 0.08 -0.04 3.93 3.96 2qicA1 TYR 220 H -0.06 0.24 0.11 -0.55 8.29 8.03 2qicA1 TYR 220 HA -0.01 0.10 0.53 -0.75 4.56 4.42 2qicA1 TYR 220 HB2 -0.02 -0.05 0.05 -0.04 3.06 2.99 2qicA1 TYR 220 HB3 -0.00 0.15 -0.25 -0.04 2.98 2.84 2qicA1 TYR 220 HD2 -0.06 0.08 -0.34 -0.04 7.15 6.79 2qicA1 TYR 220 HE2 -0.29 -0.04 -0.05 -0.04 6.85 6.44 2qicA1 GLY 221 H 0.11 0.12 0.10 -0.55 8.43 8.21 2qicA1 GLY 221 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 2qicA1 GLY 221 HA3 0.09 0.00 0.40 -0.51 4.01 3.99 2qicA1 GLU 222 H -0.26 0.08 0.20 -0.55 8.60 8.07 2qicA1 GLU 222 HA -0.33 0.15 0.73 -0.75 4.29 4.09 2qicA1 GLU 222 HB2 -0.54 -0.01 0.07 -0.04 2.09 1.57 2qicA1 GLU 222 HB3 -1.80 -0.06 0.05 -0.04 1.99 0.14 2qicA1 GLU 222 HG2 -0.88 0.05 -0.14 -0.04 2.34 1.32 2qicA1 GLU 222 HG3 -0.35 0.03 0.06 -0.04 2.34 2.04 2qicA1 MET 223 H -0.23 0.20 0.17 -0.55 8.47 8.06 2qicA1 MET 223 HA -0.01 0.22 0.87 -0.75 4.52 4.85 2qicA1 MET 223 HB2 -0.27 -0.00 -0.03 -0.04 2.15 1.81 2qicA1 MET 223 HB3 0.01 -0.03 -0.11 -0.04 2.03 1.86 2qicA1 MET 223 HG2 -0.28 0.09 -0.24 -0.04 2.63 2.15 2qicA1 MET 223 HG3 -0.49 0.01 -0.13 -0.04 2.56 1.91 2qicA1 MET 223 HE3 -0.57 0.00 -0.32 -0.04 2.10 1.16 2qicA1 ILE 224 H 0.20 0.54 0.27 -0.55 8.25 8.71 2qicA1 ILE 224 HA 0.17 0.17 0.87 -0.75 4.18 4.63 2qicA1 ILE 224 HB -0.15 -0.01 -0.13 -0.04 1.89 1.56 2qicA1 ILE 224 HG12 -0.78 0.02 -0.24 -0.04 1.49 0.45 2qicA1 ILE 224 HG13 -0.30 0.02 0.05 -0.04 1.21 0.93 2qicA1 ILE 224 HG23 -0.86 0.02 -0.10 -0.04 0.93 -0.05 2qicA1 ILE 224 HD13 -1.43 0.01 -0.08 -0.04 0.88 -0.66 2qicA1 GLY 225 H -0.18 0.19 0.10 -0.55 8.43 8.00 2qicA1 GLY 225 HA2 -0.58 0.37 0.95 -0.51 4.01 4.23 2qicA1 GLY 225 HA3 -1.22 0.02 0.23 -0.51 4.01 2.54 2qicA1 CYS 226 H 0.10 0.68 0.35 -0.55 8.50 9.08 2qicA1 CYS 226 HA 0.12 0.09 0.42 -0.75 4.58 4.46 2qicA1 CYS 226 HB2 0.14 -0.01 0.20 -0.04 2.97 3.26 2qicA1 CYS 226 HB3 0.06 0.05 0.25 -0.04 2.97 3.29 2qicA1 ASP 227 H -0.32 0.57 0.43 -0.55 8.40 8.53 2qicA1 ASP 227 HA -0.11 0.17 0.50 -0.75 4.63 4.44 2qicA1 ASP 227 HB2 -0.81 0.04 0.14 -0.04 2.71 2.04 2qicA1 ASP 227 HB3 -0.18 -0.04 0.19 -0.04 2.70 2.62 2qicA1 ASN 228 H 0.02 -0.00 -0.49 -0.55 8.53 7.51 2qicA1 ASN 228 HA 0.09 0.16 0.73 -0.75 4.76 4.99 2qicA1 ASN 228 HB2 0.10 0.07 0.06 -0.04 2.88 3.07 2qicA1 ASN 228 HB3 0.04 -0.08 0.16 -0.04 2.79 2.86 2qicA1 ASN 228 HD21 -0.01 0.09 -0.12 -0.04 7.03 6.95 2qicA1 ASN 228 HD22 -0.01 -0.04 -0.03 -0.04 7.74 7.62 2qicA1 ASP 229 H 0.02 0.24 0.09 -0.55 8.40 8.20 2qicA1 ASP 229 HA -0.01 0.13 0.28 -0.75 4.63 4.28 2qicA1 ASP 229 HB2 0.01 -0.03 0.04 -0.04 2.71 2.69 2qicA1 ASP 229 HB3 0.01 0.04 0.08 -0.04 2.70 2.78 2qicA1 GLU 230 H 0.01 -0.05 -0.56 -0.55 8.60 7.46 2qicA1 GLU 230 HA 0.01 0.21 0.58 -0.75 4.29 4.34 2qicA1 GLU 230 HB2 0.00 -0.06 -0.03 -0.04 2.09 1.96 2qicA1 GLU 230 HB3 0.01 0.02 0.07 -0.04 1.99 2.04 2qicA1 GLU 230 HG2 0.01 -0.06 -0.13 -0.04 2.34 2.12 2qicA1 GLU 230 HG3 0.00 0.00 -0.03 -0.04 2.34 2.27 2qicA1 CYS 231 H 0.01 0.64 -0.28 -0.55 8.50 8.32 2qicA1 CYS 231 HA 0.04 0.02 0.41 -0.75 4.58 4.29 2qicA1 CYS 231 HB2 0.04 -0.04 0.18 -0.04 2.97 3.11 2qicA1 CYS 231 HB3 0.03 0.13 0.15 -0.04 2.97 3.24 2qicA1 PRO 232 HA 0.03 0.16 0.43 -0.51 4.44 4.54 2qicA1 PRO 232 HB2 0.04 -0.04 0.05 -0.04 2.28 2.28 2qicA1 PRO 232 HB3 0.02 0.06 0.09 -0.04 2.02 2.15 2qicA1 PRO 232 HG2 0.03 -0.00 0.09 -0.04 2.03 2.11 2qicA1 PRO 232 HG3 0.02 0.14 0.12 -0.04 2.03 2.27 2qicA1 PRO 232 HD2 0.06 -0.07 0.23 -0.04 3.68 3.85 2qicA1 PRO 232 HD3 0.03 0.17 0.28 -0.04 3.65 4.10 2qicA1 ILE 233 H 0.08 -0.05 -0.11 -0.55 8.25 7.62 2qicA1 ILE 233 HA -0.01 0.23 0.60 -0.75 4.18 4.24 2qicA1 ILE 233 HB 0.04 -0.14 0.00 -0.04 1.89 1.76 2qicA1 ILE 233 HG12 -0.03 0.15 -0.10 -0.04 1.49 1.47 2qicA1 ILE 233 HG13 0.05 -0.07 -0.04 -0.04 1.21 1.12 2qicA1 ILE 233 HG23 -0.60 0.00 -0.19 -0.04 0.93 0.10 2qicA1 ILE 233 HD13 0.11 -0.02 -0.13 -0.04 0.88 0.80 2qicA1 GLU 234 H 0.15 -0.07 -0.11 -0.55 8.60 8.02 2qicA1 GLU 234 HA 0.03 -0.05 0.41 -0.75 4.29 3.91 2qicA1 GLU 234 HB2 -0.05 0.17 -0.15 -0.04 2.09 2.02 2qicA1 GLU 234 HB3 0.01 0.22 0.08 -0.04 1.99 2.27 2qicA1 GLU 234 HG2 -1.55 -0.05 -0.32 -0.04 2.34 0.38 2qicA1 GLU 234 HG3 -0.51 -0.01 -0.02 -0.04 2.34 1.76 2qicA1 TRP 235 H 0.15 0.63 0.18 -0.55 7.97 8.39 2qicA1 TRP 235 HA 0.11 0.36 0.94 -0.75 4.62 5.27 2qicA1 TRP 235 HB2 -0.21 0.02 0.10 -0.04 3.23 3.09 2qicA1 TRP 235 HB3 -0.31 -0.03 -0.12 -0.04 3.23 2.73 2qicA1 TRP 235 HD1 0.07 0.10 0.03 -0.04 7.22 7.38 2qicA1 TRP 235 HE1 0.00 0.03 -0.06 -0.04 10.20 10.14 2qicA1 TRP 235 HE3 -0.10 -0.05 -0.58 -0.04 7.59 6.82 2qicA1 TRP 235 HZ2 -0.02 0.02 -0.06 -0.04 7.44 7.33 2qicA1 TRP 235 HZ3 -0.06 0.10 -0.21 -0.04 7.13 6.92 2qicA1 TRP 235 HH2 -0.03 0.01 -0.05 -0.04 7.19 7.07 2qicA1 PHE 236 H 0.38 0.60 0.33 -0.55 8.34 9.10 2qicA1 PHE 236 HA -0.00 0.02 0.94 -0.75 4.62 4.82 2qicA1 PHE 236 HB2 0.09 0.07 0.01 -0.04 3.15 3.28 2qicA1 PHE 236 HB3 0.14 0.05 -0.01 -0.04 3.06 3.19 2qicA1 PHE 236 HD2 0.21 0.13 -0.12 -0.04 7.28 7.46 2qicA1 PHE 236 HE2 0.11 -0.02 -0.11 -0.04 7.38 7.32 2qicA1 PHE 236 HZ 0.07 -0.05 -0.06 -0.04 7.32 7.24 2qicA1 HIS 237 H -0.07 0.06 0.15 -0.55 8.41 8.01 2qicA1 HIS 237 HA -0.09 0.26 0.61 -0.75 4.63 4.67 2qicA1 HIS 237 HB2 -0.00 -0.19 0.12 -0.04 3.26 3.15 2qicA1 HIS 237 HB3 -0.24 0.05 0.11 -0.04 3.20 3.07 2qicA1 HIS 237 HD2 -1.13 0.16 0.08 -0.04 6.97 6.03 2qicA1 HIS 237 HE1 -0.00 0.01 -0.11 -0.04 7.75 7.60 2qicA1 PHE 238 H 0.24 0.59 0.30 -0.55 8.34 8.92 2qicA1 PHE 238 HA -0.08 0.05 0.25 -0.75 4.62 4.09 2qicA1 PHE 238 HB2 0.03 -0.04 0.16 -0.04 3.15 3.25 2qicA1 PHE 238 HB3 0.01 0.27 -0.18 -0.04 3.06 3.12 2qicA1 PHE 238 HD2 -0.07 0.01 -0.32 -0.04 7.28 6.86 2qicA1 PHE 238 HE2 -0.11 -0.01 -0.43 -0.04 7.38 6.80 2qicA1 PHE 238 HZ -0.12 -0.01 -0.20 -0.04 7.32 6.96 2qicA1 SER 239 H 0.27 0.08 -0.16 -0.55 8.46 8.10 2qicA1 SER 239 HA 0.15 0.15 0.39 -0.75 4.49 4.43 2qicA1 SER 239 HB2 0.20 0.03 0.09 -0.04 3.95 4.23 2qicA1 SER 239 HB3 0.24 -0.05 0.04 -0.04 3.93 4.12 2qicA1 CYS 240 H 0.24 0.10 -0.25 -0.55 8.50 8.04 2qicA1 CYS 240 HA 0.16 0.11 0.42 -0.75 4.58 4.52 2qicA1 CYS 240 HB2 0.31 0.02 0.11 -0.04 2.97 3.36 2qicA1 CYS 240 HB3 0.25 -0.02 0.12 -0.04 2.97 3.28 2qicA1 VAL 241 H 0.15 0.38 -0.45 -0.55 8.24 7.76 2qicA1 VAL 241 HA 0.14 0.19 0.95 -0.75 4.13 4.65 2qicA1 VAL 241 HB 0.29 0.01 0.13 -0.04 2.12 2.51 2qicA1 VAL 241 HG13 0.21 -0.04 -0.12 -0.04 0.97 0.97 2qicA1 VAL 241 HG23 -0.09 0.04 -0.12 -0.04 0.95 0.74 2qicA1 GLY 242 H 0.09 0.34 -0.25 -0.55 8.43 8.07 2qicA1 GLY 242 HA2 0.06 0.02 0.31 -0.51 4.01 3.89 2qicA1 GLY 242 HA3 0.05 0.01 0.36 -0.51 4.01 3.92 2qicA1 LEU 243 H -0.00 0.56 -0.02 -0.55 8.37 8.37 2qicA1 LEU 243 HA -0.09 0.19 0.91 -0.75 4.35 4.61 2qicA1 LEU 243 HB2 -0.61 -0.08 -0.02 -0.04 1.64 0.88 2qicA1 LEU 243 HB3 -0.80 -0.00 -0.01 -0.04 1.64 0.78 2qicA1 LEU 243 HG -0.19 0.15 -0.37 -0.04 1.64 1.19 2qicA1 LEU 243 HD13 -0.90 -0.02 -0.08 -0.04 0.93 -0.11 2qicA1 LEU 243 HD23 -0.20 0.05 0.01 -0.04 0.89 0.71 2qicA1 ASN 244 H 0.05 0.02 0.20 -0.55 8.53 8.26 2qicA1 ASN 244 HA 0.24 0.13 0.74 -0.75 4.76 5.12 2qicA1 ASN 244 HB2 0.11 -0.01 0.08 -0.04 2.88 3.02 2qicA1 ASN 244 HB3 0.09 0.04 -0.15 -0.04 2.79 2.73 2qicA1 ASN 244 HD21 -0.06 0.00 -0.08 -0.04 7.03 6.85 2qicA1 ASN 244 HD22 0.04 -0.01 -0.07 -0.04 7.74 7.65 2qicA1 HIS 245 H 0.05 0.04 0.19 -0.55 8.41 8.15 2qicA1 HIS 245 HA 0.22 0.13 0.67 -0.75 4.63 4.90 2qicA1 HIS 245 HB2 0.04 0.03 0.06 -0.04 3.26 3.36 2qicA1 HIS 245 HB3 0.04 0.02 -0.19 -0.04 3.20 3.03 2qicA1 HIS 245 HD2 -0.00 0.05 -0.10 -0.04 6.97 6.88 2qicA1 HIS 245 HE1 -0.03 0.03 -0.01 -0.04 7.75 7.69 2qicA1 LYS 246 H 0.15 0.11 0.08 -0.55 8.42 8.21 2qicA1 LYS 246 HA -0.22 0.09 0.42 -0.75 4.32 3.85 2qicA1 LYS 246 HB2 0.17 -0.03 0.08 -0.04 1.87 2.04 2qicA1 LYS 246 HB3 0.05 -0.05 0.13 -0.04 1.79 1.88 2qicA1 LYS 246 HG2 -0.04 0.10 -0.32 -0.04 1.46 1.17 2qicA1 LYS 246 HG3 -0.02 0.04 -0.00 -0.04 1.46 1.43 2qicA1 LYS 246 HD2 0.05 -0.03 0.00 -0.04 1.69 1.67 2qicA1 LYS 246 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 2qicA1 LYS 246 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 2qicA1 LYS 246 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 2qicA1 PRO 247 HA -0.25 0.02 0.60 -0.51 4.44 4.30 2qicA1 PRO 247 HB2 -0.05 0.13 -0.01 -0.04 2.28 2.31 2qicA1 PRO 247 HB3 -0.24 -0.00 0.09 -0.04 2.02 1.83 2qicA1 PRO 247 HG2 -0.16 0.08 -0.02 -0.04 2.03 1.89 2qicA1 PRO 247 HG3 -0.34 -0.00 0.02 -0.04 2.03 1.66 2qicA1 PRO 247 HD2 -0.41 -0.00 0.21 -0.04 3.68 3.44 2qicA1 PRO 247 HD3 -0.62 0.22 0.24 -0.04 3.65 3.45 2qicA1 LYS 248 H -0.02 0.05 0.15 -0.55 8.42 8.04 2qicA1 LYS 248 HA -0.01 0.09 0.55 -0.75 4.32 4.19 2qicA1 LYS 248 HB2 0.01 -0.04 0.07 -0.04 1.87 1.88 2qicA1 LYS 248 HB3 0.01 0.01 0.09 -0.04 1.79 1.86 2qicA1 LYS 248 HG2 0.02 -0.03 0.13 -0.04 1.46 1.54 2qicA1 LYS 248 HG3 0.02 0.02 -0.08 -0.04 1.46 1.38 2qicA1 LYS 248 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2qicA1 LYS 248 HD3 0.03 0.00 0.02 -0.04 1.68 1.70 2qicA1 LYS 248 HE2 0.04 0.00 0.02 -0.04 2.99 3.01 2qicA1 LYS 248 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 2qicA1 GLY 249 H 0.00 0.04 0.13 -0.55 8.43 8.06 2qicA1 GLY 249 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 2qicA1 GLY 249 HA3 0.01 0.12 0.52 -0.51 4.01 4.15 2qicA1 LYS 250 H 0.00 0.05 0.15 -0.55 8.42 8.06 2qicA1 LYS 250 HA -0.10 0.05 0.46 -0.75 4.32 3.98 2qicA1 LYS 250 HB2 0.03 -0.00 0.08 -0.04 1.87 1.93 2qicA1 LYS 250 HB3 -0.34 -0.00 0.00 -0.04 1.79 1.41 2qicA1 LYS 250 HG2 0.00 -0.07 0.08 -0.04 1.46 1.44 2qicA1 LYS 250 HG3 0.07 0.01 0.04 -0.04 1.46 1.54 2qicA1 LYS 250 HD2 -0.07 0.02 0.06 -0.04 1.69 1.66 2qicA1 LYS 250 HD3 -0.05 0.02 0.03 -0.04 1.68 1.63 2qicA1 LYS 250 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 2qicA1 LYS 250 HE3 0.04 -0.00 0.03 -0.04 2.99 3.02 2qicA1 TRP 251 H -0.23 0.20 0.22 -0.55 7.97 7.62 2qicA1 TRP 251 HA -0.23 0.20 0.80 -0.75 4.62 4.64 2qicA1 TRP 251 HB2 -0.18 0.16 -0.16 -0.04 3.23 3.01 2qicA1 TRP 251 HB3 -0.23 -0.01 0.01 -0.04 3.23 2.96 2qicA1 TRP 251 HD1 -0.14 0.05 -0.01 -0.04 7.22 7.07 2qicA1 TRP 251 HE1 -0.15 0.06 -0.05 -0.04 10.20 10.01 2qicA1 TRP 251 HE3 -0.22 0.09 -0.57 -0.04 7.59 6.85 2qicA1 TRP 251 HZ2 -0.25 0.04 -0.08 -0.04 7.44 7.11 2qicA1 TRP 251 HZ3 -0.18 -0.00 -0.30 -0.04 7.13 6.61 2qicA1 TRP 251 HH2 -0.83 -0.08 -0.12 -0.04 7.19 6.12 2qicA1 TYR 252 H -0.93 0.33 0.11 -0.55 8.29 7.25 2qicA1 TYR 252 HA -0.60 -0.06 0.93 -0.75 4.56 4.08 2qicA1 TYR 252 HB2 -0.44 0.10 -0.05 -0.04 3.06 2.63 2qicA1 TYR 252 HB3 -0.37 -0.04 -0.09 -0.04 2.98 2.44 2qicA1 TYR 252 HD2 -0.20 -0.02 -0.13 -0.04 7.15 6.76 2qicA1 TYR 252 HE2 -0.08 0.07 -0.23 -0.04 6.85 6.57 2qicA1 CYS 253 H -0.63 0.01 0.13 -0.55 8.50 7.46 2qicA1 CYS 253 HA -1.30 0.22 0.38 -0.75 4.58 3.13 2qicA1 CYS 253 HB2 -1.14 0.08 0.11 -0.04 2.97 1.99 2qicA1 CYS 253 HB3 -0.69 0.05 0.10 -0.04 2.97 2.39 2qicA1 PRO 254 HA -0.16 0.19 0.38 -0.51 4.44 4.34 2qicA1 PRO 254 HB2 -0.03 -0.05 0.12 -0.04 2.28 2.27 2qicA1 PRO 254 HB3 -0.04 0.10 0.08 -0.04 2.02 2.12 2qicA1 PRO 254 HG2 0.00 0.10 0.11 -0.04 2.03 2.21 2qicA1 PRO 254 HG3 -0.04 0.16 0.10 -0.04 2.03 2.21 2qicA1 PRO 254 HD2 -0.33 0.03 0.20 -0.04 3.68 3.53 2qicA1 PRO 254 HD3 -0.27 0.19 0.20 -0.04 3.65 3.74 2qicA1 LYS 255 H -0.07 0.13 -0.10 -0.55 8.42 7.83 2qicA1 LYS 255 HA -0.03 0.03 0.43 -0.75 4.32 4.00 2qicA1 LYS 255 HB2 0.03 0.04 0.10 -0.04 1.87 2.01 2qicA1 LYS 255 HB3 0.02 -0.07 0.08 -0.04 1.79 1.78 2qicA1 LYS 255 HG2 -0.01 0.04 -0.18 -0.04 1.46 1.28 2qicA1 LYS 255 HG3 -0.00 0.02 0.04 -0.04 1.46 1.48 2qicA1 LYS 255 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 2qicA1 LYS 255 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.65 2qicA1 LYS 255 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2qicA1 LYS 255 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2qicA1 CYS 256 H -0.11 -0.00 -0.22 -0.55 8.50 7.62 2qicA1 CYS 256 HA -0.08 0.12 0.39 -0.75 4.58 4.25 2qicA1 CYS 256 HB2 -0.13 -0.09 0.07 -0.04 2.97 2.78 2qicA1 CYS 256 HB3 -0.08 0.05 0.02 -0.04 2.97 2.92 2qicA1 ARG 257 H -0.18 0.35 -0.50 -0.55 8.46 7.58 2qicA1 ARG 257 HA -0.20 0.06 0.52 -0.75 4.34 3.96 2qicA1 ARG 257 HB2 -0.16 -0.04 0.03 -0.04 1.90 1.69 2qicA1 ARG 257 HB3 -0.24 0.03 -0.14 -0.04 1.80 1.41 2qicA1 ARG 257 HG2 -0.15 0.16 0.07 -0.04 1.67 1.71 2qicA1 ARG 257 HG3 -0.11 0.02 -0.49 -0.04 1.67 1.06 2qicA1 ARG 257 HD2 -0.10 -0.05 -0.09 -0.04 3.22 2.94 2qicA1 ARG 257 HD3 -0.12 -0.01 -0.09 -0.04 3.22 2.96 2qicA1 GLY 258 H -0.10 0.18 -0.52 -0.55 8.43 7.45 2qicA1 GLY 258 HA2 -0.06 0.00 0.31 -0.51 4.01 3.75 2qicA1 GLY 258 HA3 -0.07 0.09 0.59 -0.51 4.01 4.11 2qicA1 GLU 259 H -0.06 0.23 0.05 -0.55 8.60 8.27 2qicA1 GLU 259 HA -0.03 0.21 0.48 -0.75 4.29 4.19 2qicA1 GLU 259 HB2 -0.06 0.05 -0.02 -0.04 2.09 2.03 2qicA1 GLU 259 HB3 -0.03 -0.13 -0.14 -0.04 1.99 1.66 2qicA1 GLU 259 HG2 -0.01 -0.04 0.00 -0.04 2.34 2.25 2qicA1 GLU 259 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30