============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 1 1.000 -35.742 68.310 23.839 -99.200 -91.000 PHE 14 1.000 -14.056 68.559 25.879 -99.200 -91.000 TYR 15 0.840 -12.627 74.949 20.342 -99.200 -91.000 PHE 38 1.000 -14.149 69.444 19.859 -99.200 -91.000 HIS 39 0.900 -8.927 74.308 15.897 -99.200 -91.000 PHE 74 1.000 -11.361 85.437 3.490 -99.200 -91.000 HIS 79 0.900 -17.067 79.329 21.429 -99.200 -91.000 PHE 86 1.000 -24.257 69.492 20.117 -99.200 -91.000 HIS 90 0.900 -22.739 74.669 5.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iv5B1 PHE 213 HA 0.01 -0.02 0.14 -0.75 4.62 4.00 1iv5B1 PHE 213 HB2 0.01 0.00 0.05 -0.04 3.15 3.17 1iv5B1 PHE 213 HB3 0.00 -0.06 0.09 -0.04 3.06 3.06 1iv5B1 PHE 213 HD2 0.01 -0.04 -0.02 -0.04 7.28 7.19 1iv5B1 PHE 213 HE2 0.01 -0.06 0.04 -0.04 7.38 7.33 1iv5B1 PHE 213 HZ 0.01 0.02 0.04 -0.04 7.32 7.34 1iv5B1 VAL 214 H -0.03 0.08 0.06 -0.55 8.24 7.81 1iv5B1 VAL 214 HA 0.02 -0.01 0.38 -0.75 4.13 3.77 1iv5B1 VAL 214 HB -0.04 -0.01 -0.01 -0.04 2.12 2.02 1iv5B1 VAL 214 HG13 -0.00 0.01 0.05 -0.04 0.97 0.99 1iv5B1 VAL 214 HG23 -0.06 0.01 0.05 -0.04 0.95 0.90 1iv5B1 ASN 215 H 0.04 0.05 0.20 -0.55 8.53 8.27 1iv5B1 ASN 215 HA 0.16 0.18 0.51 -0.75 4.76 4.85 1iv5B1 ASN 215 HB2 0.09 0.14 0.17 -0.04 2.88 3.25 1iv5B1 ASN 215 HB3 0.02 -0.09 0.18 -0.04 2.79 2.86 1iv5B1 ASN 215 HD21 0.04 0.04 0.01 -0.04 7.03 7.08 1iv5B1 ASN 215 HD22 0.03 0.08 0.03 -0.04 7.74 7.85 1iv5B1 LYS 216 H 0.01 0.23 0.20 -0.55 8.42 8.30 1iv5B1 LYS 216 HA -0.08 0.11 0.32 -0.75 4.32 3.91 1iv5B1 LYS 216 HB2 -0.03 0.13 0.17 -0.04 1.87 2.10 1iv5B1 LYS 216 HB3 0.04 -0.03 0.24 -0.04 1.79 2.00 1iv5B1 LYS 216 HG2 0.03 -0.14 -0.03 -0.04 1.46 1.28 1iv5B1 LYS 216 HG3 0.05 0.07 -0.02 -0.04 1.46 1.51 1iv5B1 LYS 216 HD2 0.06 0.10 0.10 -0.04 1.69 1.91 1iv5B1 LYS 216 HD3 0.08 -0.07 0.07 -0.04 1.68 1.71 1iv5B1 LYS 216 HE2 0.08 0.10 -0.08 -0.04 2.99 3.05 1iv5B1 LYS 216 HE3 0.07 0.03 0.06 -0.04 2.99 3.11 1iv5B1 ASP 217 H 0.02 0.13 -0.06 -0.55 8.40 7.94 1iv5B1 ASP 217 HA -0.05 0.08 0.34 -0.75 4.63 4.25 1iv5B1 ASP 217 HB2 0.01 -0.02 0.05 -0.04 2.71 2.70 1iv5B1 ASP 217 HB3 -0.01 0.03 0.03 -0.04 2.70 2.71 1iv5B1 GLN 218 H -0.03 0.08 -0.33 -0.55 8.47 7.65 1iv5B1 GLN 218 HA -0.05 0.03 0.33 -0.75 4.36 3.92 1iv5B1 GLN 218 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.18 1iv5B1 GLN 218 HB3 -0.02 0.05 0.15 -0.04 2.02 2.16 1iv5B1 GLN 218 HG2 -0.01 0.00 0.02 -0.04 2.40 2.37 1iv5B1 GLN 218 HG3 -0.04 0.03 -0.18 -0.04 2.39 2.16 1iv5B1 GLN 218 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 1iv5B1 GLN 218 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.65 1iv5B1 ILE 219 H -0.14 0.86 -0.14 -0.55 8.25 8.28 1iv5B1 ILE 219 HA -0.14 0.01 0.39 -0.75 4.18 3.68 1iv5B1 ILE 219 HB -0.47 0.10 0.04 -0.04 1.89 1.52 1iv5B1 ILE 219 HG12 -0.08 -0.13 -0.10 -0.04 1.49 1.14 1iv5B1 ILE 219 HG13 -0.12 0.43 -0.26 -0.04 1.21 1.22 1iv5B1 ILE 219 HG23 -0.13 -0.02 -0.02 -0.04 0.93 0.71 1iv5B1 ILE 219 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66 1iv5B1 ALA 220 H -0.33 0.67 -0.07 -0.55 8.40 8.12 1iv5B1 ALA 220 HA -0.70 0.03 0.31 -0.75 4.34 3.22 1iv5B1 ALA 220 HB3 -0.20 0.02 0.07 -0.04 1.41 1.26 1iv5B1 LYS 221 H -0.14 0.55 -0.33 -0.55 8.42 7.95 1iv5B1 LYS 221 HA -0.08 0.02 0.58 -0.75 4.32 4.09 1iv5B1 LYS 221 HB2 -0.06 0.12 0.16 -0.04 1.87 2.05 1iv5B1 LYS 221 HB3 -0.04 -0.06 0.05 -0.04 1.79 1.69 1iv5B1 LYS 221 HG2 -0.05 -0.06 0.01 -0.04 1.46 1.33 1iv5B1 LYS 221 HG3 -0.05 0.11 0.02 -0.04 1.46 1.49 1iv5B1 LYS 221 HD2 -0.03 0.00 -0.06 -0.04 1.69 1.57 1iv5B1 LYS 221 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1iv5B1 LYS 221 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1iv5B1 LYS 221 HE3 -0.02 -0.07 -0.12 -0.04 2.99 2.74 1iv5B1 ASP 222 H -0.10 0.49 -0.17 -0.55 8.40 8.08 1iv5B1 ASP 222 HA 0.00 0.02 0.44 -0.75 4.63 4.34 1iv5B1 ASP 222 HB2 -0.06 0.17 0.23 -0.04 2.71 3.01 1iv5B1 ASP 222 HB3 0.00 -0.05 0.06 -0.04 2.70 2.67 1iv5B1 VAL 223 H -0.07 0.39 -0.27 -0.55 8.24 7.74 1iv5B1 VAL 223 HA 0.17 0.07 0.33 -0.75 4.13 3.94 1iv5B1 VAL 223 HB 0.12 0.06 0.07 -0.04 2.12 2.33 1iv5B1 VAL 223 HG13 0.43 -0.01 -0.05 -0.04 0.97 1.30 1iv5B1 VAL 223 HG23 0.16 0.04 -0.02 -0.04 0.95 1.09 1iv5B1 LYS 224 H -0.02 0.46 -0.26 -0.55 8.42 8.05 1iv5B1 LYS 224 HA 0.05 0.04 0.53 -0.75 4.32 4.19 1iv5B1 LYS 224 HB2 -0.16 0.16 0.17 -0.04 1.87 2.00 1iv5B1 LYS 224 HB3 -0.55 -0.12 0.03 -0.04 1.79 1.11 1iv5B1 LYS 224 HG2 -0.36 -0.15 0.09 -0.04 1.46 0.99 1iv5B1 LYS 224 HG3 -0.06 0.04 0.10 -0.04 1.46 1.49 1iv5B1 LYS 224 HD2 -0.09 0.35 -0.11 -0.04 1.69 1.79 1iv5B1 LYS 224 HD3 -0.16 -0.08 0.05 -0.04 1.68 1.45 1iv5B1 LYS 224 HE2 -0.09 -0.13 0.02 -0.04 2.99 2.76 1iv5B1 LYS 224 HE3 -0.01 0.06 0.03 -0.04 2.99 3.02 1iv5B1 GLN 225 H 0.01 0.50 -0.26 -0.55 8.47 8.18 1iv5B1 GLN 225 HA 0.02 -0.01 0.38 -0.75 4.36 4.00 1iv5B1 GLN 225 HB2 0.01 0.07 0.12 -0.04 2.15 2.31 1iv5B1 GLN 225 HB3 0.05 0.14 0.11 -0.04 2.02 2.27 1iv5B1 GLN 225 HG2 0.02 -0.02 -0.17 -0.04 2.40 2.19 1iv5B1 GLN 225 HG3 0.00 -0.05 0.04 -0.04 2.39 2.34 1iv5B1 GLN 225 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.92 1iv5B1 GLN 225 HE22 0.03 -0.00 -0.07 -0.04 7.69 7.61 1iv5B1 PHE 226 H 0.20 0.53 -0.21 -0.55 8.34 8.31 1iv5B1 PHE 226 HA -0.02 0.03 0.40 -0.75 4.62 4.27 1iv5B1 PHE 226 HB2 0.02 0.03 0.12 -0.04 3.15 3.28 1iv5B1 PHE 226 HB3 0.05 0.07 0.17 -0.04 3.06 3.32 1iv5B1 PHE 226 HD2 -0.01 0.02 -0.09 -0.04 7.28 7.16 1iv5B1 PHE 226 HE2 0.09 0.00 -0.04 -0.04 7.38 7.39 1iv5B1 PHE 226 HZ 0.07 0.00 -0.02 -0.04 7.32 7.33 1iv5B1 TYR 227 H 0.17 0.47 -0.40 -0.55 8.29 7.99 1iv5B1 TYR 227 HA -0.51 0.03 0.32 -0.75 4.56 3.65 1iv5B1 TYR 227 HB2 -0.37 0.03 0.06 -0.04 3.06 2.73 1iv5B1 TYR 227 HB3 0.00 0.11 0.16 -0.04 2.98 3.21 1iv5B1 TYR 227 HD2 -0.25 0.04 -0.08 -0.04 7.15 6.82 1iv5B1 TYR 227 HE2 -0.00 0.02 -0.11 -0.04 6.85 6.72 1iv5B1 ASP 228 H 0.07 0.73 -0.06 -0.55 8.40 8.60 1iv5B1 ASP 228 HA -0.16 -0.06 0.32 -0.75 4.63 3.99 1iv5B1 ASP 228 HB2 -0.00 0.15 0.17 -0.04 2.71 2.99 1iv5B1 ASP 228 HB3 -0.01 -0.07 -0.00 -0.04 2.70 2.58 1iv5B1 GLN 229 H -0.18 0.64 -0.29 -0.55 8.47 8.10 1iv5B1 GLN 229 HA -0.15 -0.02 0.39 -0.75 4.36 3.82 1iv5B1 GLN 229 HB2 -0.29 0.10 0.08 -0.04 2.15 2.01 1iv5B1 GLN 229 HB3 -0.15 -0.04 0.04 -0.04 2.02 1.83 1iv5B1 GLN 229 HG2 -0.07 -0.09 0.01 -0.04 2.40 2.21 1iv5B1 GLN 229 HG3 -0.08 0.42 0.15 -0.04 2.39 2.84 1iv5B1 GLN 229 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 1iv5B1 GLN 229 HE22 -0.08 0.02 -0.01 -0.04 7.69 7.58 1iv5B1 ALA 230 H -0.49 0.50 -0.21 -0.55 8.40 7.65 1iv5B1 ALA 230 HA -0.29 0.04 0.34 -0.75 4.34 3.68 1iv5B1 ALA 230 HB3 -0.44 0.03 0.07 -0.04 1.41 1.02 1iv5B1 LEU 231 H -0.45 0.51 -0.33 -0.55 8.37 7.55 1iv5B1 LEU 231 HA -0.28 -0.00 0.40 -0.75 4.35 3.71 1iv5B1 LEU 231 HB2 -0.60 0.12 0.13 -0.04 1.64 1.25 1iv5B1 LEU 231 HB3 -0.23 0.12 0.20 -0.04 1.64 1.69 1iv5B1 LEU 231 HG -0.13 -0.06 -0.11 -0.04 1.64 1.30 1iv5B1 LEU 231 HD13 -0.17 -0.00 0.01 -0.04 0.93 0.72 1iv5B1 LEU 231 HD23 -0.12 -0.03 -0.06 -0.04 0.89 0.64 1iv5B1 GLN 232 H -0.17 0.78 0.07 -0.55 8.47 8.60 1iv5B1 GLN 232 HA -0.08 -0.07 0.30 -0.75 4.36 3.75 1iv5B1 GLN 232 HB2 -0.10 0.11 0.05 -0.04 2.15 2.17 1iv5B1 GLN 232 HB3 -0.06 -0.05 0.17 -0.04 2.02 2.03 1iv5B1 GLN 232 HG2 -0.05 -0.09 0.04 -0.04 2.40 2.25 1iv5B1 GLN 232 HG3 -0.09 0.08 0.07 -0.04 2.39 2.41 1iv5B1 GLN 232 HE21 -0.03 -0.02 -0.09 -0.04 6.97 6.79 1iv5B1 GLN 232 HE22 -0.04 -0.06 -0.08 -0.04 7.69 7.47 1iv5B1 GLN 233 H -0.13 0.16 -1.58 -0.55 8.47 6.37 1iv5B1 GLN 233 HA -0.07 0.13 0.99 -0.75 4.36 4.66 1iv5B1 GLN 233 HB2 -0.13 0.19 0.07 -0.04 2.15 2.24 1iv5B1 GLN 233 HB3 -0.08 -0.02 0.01 -0.04 2.02 1.88 1iv5B1 GLN 233 HG2 -0.07 -0.02 -0.08 -0.04 2.40 2.18 1iv5B1 GLN 233 HG3 -0.11 0.12 -0.33 -0.04 2.39 2.03 1iv5B1 GLN 233 HE21 -0.08 -0.07 -0.04 -0.04 6.97 6.74 1iv5B1 GLN 233 HE22 -0.08 -0.04 -0.04 -0.04 7.69 7.49 1iv5B1 ALA 234 H -0.12 0.52 0.19 -0.55 8.40 8.45 1iv5B1 ALA 234 HA -0.06 0.03 0.53 -0.75 4.34 4.09 1iv5B1 ALA 234 HB3 -0.08 0.00 -0.01 -0.04 1.41 1.28 1iv5B1 VAL 235 H -0.06 0.06 -0.71 -0.55 8.24 6.98 1iv5B1 VAL 235 HA -0.03 0.18 0.70 -0.75 4.13 4.23 1iv5B1 VAL 235 HB -0.03 -0.03 -0.04 -0.04 2.12 1.98 1iv5B1 VAL 235 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.83 1iv5B1 VAL 235 HG23 -0.05 0.02 -0.12 -0.04 0.95 0.76 1iv5B1 VAL 236 H -0.04 0.24 -0.22 -0.55 8.24 7.68 1iv5B1 VAL 236 HA -0.02 0.13 0.83 -0.75 4.13 4.31 1iv5B1 VAL 236 HB -0.03 -0.03 0.01 -0.04 2.12 2.03 1iv5B1 VAL 236 HG13 -0.03 0.03 0.15 -0.04 0.97 1.07 1iv5B1 VAL 236 HG23 -0.02 -0.02 -0.03 -0.04 0.95 0.84 1iv5B1 ASP 237 H -0.02 0.27 -0.06 -0.55 8.40 8.05 1iv5B1 ASP 237 HA -0.02 0.05 0.12 -0.75 4.63 4.03 1iv5B1 ASP 237 HB2 -0.01 -0.04 -0.01 -0.04 2.71 2.60 1iv5B1 ASP 237 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 1iv5B1 ASP 238 H -0.01 0.03 -0.44 -0.55 8.40 7.43 1iv5B1 ASP 238 HA -0.01 -0.09 0.36 -0.75 4.63 4.13 1iv5B1 ASP 238 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.66 1iv5B1 ASP 238 HB3 -0.01 0.11 0.08 -0.04 2.70 2.83 1iv5B1 ASP 239 H -0.01 0.01 0.28 -0.55 8.40 8.13 1iv5B1 ASP 239 HA -0.01 -0.08 0.46 -0.75 4.63 4.25 1iv5B1 ASP 239 HB2 -0.01 -0.04 0.03 -0.04 2.71 2.65 1iv5B1 ASP 239 HB3 -0.01 0.24 0.19 -0.04 2.70 3.07 1iv5B1 ALA 240 H -0.01 0.17 0.16 -0.55 8.40 8.17 1iv5B1 ALA 240 HA -0.02 0.22 0.22 -0.75 4.34 3.99 1iv5B1 ALA 240 HB3 -0.01 -0.05 0.12 -0.04 1.41 1.42 1iv5B1 ASN 241 H -0.01 -0.02 -0.76 -0.55 8.53 7.20 1iv5B1 ASN 241 HA -0.00 -0.01 0.26 -0.75 4.76 4.26 1iv5B1 ASN 241 HB2 -0.00 -0.03 0.19 -0.04 2.88 2.99 1iv5B1 ASN 241 HB3 -0.01 0.11 0.10 -0.04 2.79 2.94 1iv5B1 ASN 241 HD21 -0.05 0.03 0.05 -0.04 7.03 7.02 1iv5B1 ASN 241 HD22 -0.02 -0.04 0.11 -0.04 7.74 7.76 1iv5B1 ASN 242 H -0.00 0.09 -0.23 -0.55 8.53 7.85 1iv5B1 ASN 242 HA 0.00 -0.03 0.27 -0.75 4.76 4.25 1iv5B1 ASN 242 HB2 0.03 -0.05 0.15 -0.04 2.88 2.97 1iv5B1 ASN 242 HB3 0.02 0.04 0.07 -0.04 2.79 2.87 1iv5B1 ASN 242 HD21 0.02 0.06 -0.18 -0.04 7.03 6.88 1iv5B1 ASN 242 HD22 0.01 -0.02 -0.14 -0.04 7.74 7.55 1iv5B1 ALA 243 H -0.03 0.34 -1.09 -0.55 8.40 7.08 1iv5B1 ALA 243 HA -0.08 -0.01 0.54 -0.75 4.34 4.04 1iv5B1 ALA 243 HB3 -0.08 0.08 0.05 -0.04 1.41 1.42 1iv5B1 LYS 244 H -0.04 0.27 -0.17 -0.55 8.42 7.93 1iv5B1 LYS 244 HA -0.06 0.09 0.46 -0.75 4.32 4.06 1iv5B1 LYS 244 HB2 -0.01 -0.07 -0.03 -0.04 1.87 1.72 1iv5B1 LYS 244 HB3 -0.02 0.09 0.08 -0.04 1.79 1.90 1iv5B1 LYS 244 HG2 -0.04 0.04 0.12 -0.04 1.46 1.54 1iv5B1 LYS 244 HG3 -0.02 -0.11 0.08 -0.04 1.46 1.36 1iv5B1 LYS 244 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.63 1iv5B1 LYS 244 HD3 -0.02 0.13 0.06 -0.04 1.68 1.81 1iv5B1 LYS 244 HE2 -0.02 0.15 -0.06 -0.04 2.99 3.02 1iv5B1 LYS 244 HE3 -0.02 -0.09 0.06 -0.04 2.99 2.90 1iv5B1 ALA 245 H -0.01 -0.19 -0.49 -0.55 8.40 7.17 1iv5B1 ALA 245 HA 0.01 0.04 0.41 -0.75 4.34 4.05 1iv5B1 ALA 245 HB3 0.02 -0.01 0.14 -0.04 1.41 1.53 1iv5B1 VAL 246 H 0.03 1.23 0.24 -0.55 8.24 9.19 1iv5B1 VAL 246 HA 0.19 -0.03 0.46 -0.75 4.13 3.99 1iv5B1 VAL 246 HB -0.02 0.11 0.22 -0.04 2.12 2.40 1iv5B1 VAL 246 HG13 0.17 -0.02 -0.15 -0.04 0.97 0.93 1iv5B1 VAL 246 HG23 0.13 0.01 0.02 -0.04 0.95 1.06 1iv5B1 VAL 247 H -0.05 0.61 -0.27 -0.55 8.24 7.99 1iv5B1 VAL 247 HA -0.08 -0.06 0.39 -0.75 4.13 3.63 1iv5B1 VAL 247 HB -0.14 0.16 0.17 -0.04 2.12 2.27 1iv5B1 VAL 247 HG13 -0.41 -0.01 -0.14 -0.04 0.97 0.37 1iv5B1 VAL 247 HG23 -0.26 0.01 -0.12 -0.04 0.95 0.54 1iv5B1 LYS 248 H -0.04 0.64 0.04 -0.55 8.42 8.50 1iv5B1 LYS 248 HA -0.03 0.18 0.53 -0.75 4.32 4.24 1iv5B1 LYS 248 HB2 -0.00 0.13 0.23 -0.04 1.87 2.19 1iv5B1 LYS 248 HB3 0.03 -0.03 0.15 -0.04 1.79 1.89 1iv5B1 LYS 248 HG2 0.05 -0.05 0.05 -0.04 1.46 1.47 1iv5B1 LYS 248 HG3 0.04 0.06 0.10 -0.04 1.46 1.63 1iv5B1 LYS 248 HD2 0.03 -0.06 0.01 -0.04 1.69 1.63 1iv5B1 LYS 248 HD3 0.03 -0.00 0.02 -0.04 1.68 1.69 1iv5B1 LYS 248 HE2 0.02 -0.02 0.04 -0.04 2.99 2.98 1iv5B1 LYS 248 HE3 0.02 0.09 0.08 -0.04 2.99 3.13 1iv5B1 THR 249 H 0.09 0.65 -0.11 -0.55 8.28 8.35 1iv5B1 THR 249 HA 0.05 -0.00 0.39 -0.75 4.39 4.08 1iv5B1 THR 249 HB 0.16 0.13 0.16 -0.04 4.32 4.73 1iv5B1 THR 249 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.06 1iv5B1 PHE 250 H 0.43 0.59 -0.01 -0.55 8.34 8.80 1iv5B1 PHE 250 HA 0.08 -0.05 0.38 -0.75 4.62 4.28 1iv5B1 PHE 250 HB2 0.20 0.15 0.19 -0.04 3.15 3.65 1iv5B1 PHE 250 HB3 0.12 -0.10 -0.05 -0.04 3.06 2.99 1iv5B1 PHE 250 HD2 0.11 0.23 0.06 -0.04 7.28 7.63 1iv5B1 PHE 250 HE2 0.25 -0.03 -0.02 -0.04 7.38 7.54 1iv5B1 PHE 250 HZ 0.25 -0.03 -0.03 -0.04 7.32 7.47 1iv5B1 HIS 251 H 0.22 0.64 -0.23 -0.55 8.41 8.49 1iv5B1 HIS 251 HA 0.09 -0.11 0.39 -0.75 4.63 4.24 1iv5B1 HIS 251 HB2 0.10 0.15 0.27 -0.04 3.26 3.73 1iv5B1 HIS 251 HB3 0.07 0.02 0.17 -0.04 3.20 3.42 1iv5B1 HIS 251 HD2 0.18 -0.14 -0.19 -0.04 6.97 6.78 1iv5B1 HIS 251 HE1 0.09 -0.09 -0.11 -0.04 7.75 7.60 1iv5B1 GLU 252 H 0.13 0.58 0.03 -0.55 8.60 8.79 1iv5B1 GLU 252 HA 0.06 0.10 0.66 -0.75 4.29 4.36 1iv5B1 GLU 252 HB2 0.04 -0.03 0.12 -0.04 2.09 2.18 1iv5B1 GLU 252 HB3 0.03 -0.05 0.05 -0.04 1.99 1.97 1iv5B1 GLU 252 HG2 0.06 0.03 -0.00 -0.04 2.34 2.39 1iv5B1 GLU 252 HG3 0.07 0.16 0.06 -0.04 2.34 2.59 1iv5B1 THR 253 H 0.02 0.80 0.09 -0.55 8.28 8.65 1iv5B1 THR 253 HA -0.03 0.02 0.44 -0.75 4.39 4.07 1iv5B1 THR 253 HB -0.11 0.01 0.15 -0.04 4.32 4.33 1iv5B1 THR 253 HG23 -0.11 -0.03 -0.09 -0.04 1.22 0.95 1iv5B1 LEU 254 H 0.01 0.61 -0.04 -0.55 8.37 8.41 1iv5B1 LEU 254 HA -0.04 0.07 0.52 -0.75 4.35 4.15 1iv5B1 LEU 254 HB2 0.05 0.27 0.06 -0.04 1.64 1.98 1iv5B1 LEU 254 HB3 0.01 -0.10 -0.16 -0.04 1.64 1.35 1iv5B1 LEU 254 HG 0.00 -0.09 -0.17 -0.04 1.64 1.34 1iv5B1 LEU 254 HD13 -0.08 0.01 -0.15 -0.04 0.93 0.67 1iv5B1 LEU 254 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.84 1iv5B1 ASP 255 H 0.02 0.19 -0.60 -0.55 8.40 7.46 1iv5B1 ASP 255 HA 0.00 0.19 0.38 -0.75 4.63 4.45 1iv5B1 ASP 255 HB2 -0.03 0.05 -0.15 -0.04 2.71 2.55 1iv5B1 ASP 255 HB3 -0.05 0.06 -0.07 -0.04 2.70 2.60 1iv5B1 CYS 256 H -0.00 0.48 0.20 -0.55 8.50 8.64 1iv5B1 CYS 256 HA -0.07 0.33 0.52 -0.75 4.58 4.61 1iv5B1 CYS 256 HB2 -0.09 -0.22 -0.18 -0.04 2.97 2.45 1iv5B1 CYS 256 HB3 -0.04 0.13 -0.51 -0.04 2.97 2.51 1iv5B1 CYS 257 H -0.16 0.36 0.05 -0.55 8.50 8.21 1iv5B1 CYS 257 HA -1.02 0.12 0.72 -0.75 4.58 3.65 1iv5B1 CYS 257 HB2 -0.17 0.15 -0.20 -0.04 2.97 2.71 1iv5B1 CYS 257 HB3 -0.12 -0.07 0.10 -0.04 2.97 2.84 1iv5B1 GLY 258 H 0.03 0.14 0.06 -0.55 8.43 8.11 1iv5B1 GLY 258 HA2 0.20 0.04 0.30 -0.51 4.01 4.04 1iv5B1 GLY 258 HA3 0.02 0.16 0.43 -0.51 4.01 4.11 1iv5B1 SER 259 H -0.02 0.38 0.18 -0.55 8.46 8.45 1iv5B1 SER 259 HA -0.13 -0.04 0.79 -0.75 4.49 4.35 1iv5B1 SER 259 HB2 -0.65 -0.08 -0.04 -0.04 3.95 3.14 1iv5B1 SER 259 HB3 -0.21 0.14 -0.00 -0.04 3.93 3.82 1iv5B1 SER 260 H -0.06 0.02 0.14 -0.55 8.46 8.01 1iv5B1 SER 260 HA -0.02 0.11 0.38 -0.75 4.49 4.20 1iv5B1 SER 260 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 1iv5B1 SER 260 HB3 -0.00 0.02 0.10 -0.04 3.93 4.00 1iv5B1 THR 261 H -0.01 -0.02 -0.02 -0.55 8.28 7.68 1iv5B1 THR 261 HA 0.01 0.08 0.60 -0.75 4.39 4.33 1iv5B1 THR 261 HB 0.05 0.05 0.07 -0.04 4.32 4.45 1iv5B1 THR 261 HG23 0.08 -0.01 0.05 -0.04 1.22 1.31 1iv5B1 LEU 262 H 0.00 0.12 0.11 -0.55 8.37 8.06 1iv5B1 LEU 262 HA -0.01 -0.06 0.36 -0.75 4.35 3.89 1iv5B1 LEU 262 HB2 -0.03 0.42 0.12 -0.04 1.64 2.10 1iv5B1 LEU 262 HB3 -0.02 -0.10 0.19 -0.04 1.64 1.67 1iv5B1 LEU 262 HG 0.03 -0.11 -0.43 -0.04 1.64 1.09 1iv5B1 LEU 262 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 1iv5B1 LEU 262 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86 1iv5B1 THR 263 H -0.01 0.12 -0.08 -0.55 8.28 7.76 1iv5B1 THR 263 HA -0.02 0.20 0.50 -0.75 4.39 4.31 1iv5B1 THR 263 HB -0.01 -0.11 0.14 -0.04 4.32 4.29 1iv5B1 THR 263 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 1iv5B1 ALA 264 H -0.01 0.07 -0.09 -0.55 8.40 7.83 1iv5B1 ALA 264 HA -0.01 0.14 0.52 -0.75 4.34 4.23 1iv5B1 ALA 264 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 1iv5B1 LEU 265 H -0.02 0.06 -0.12 -0.55 8.37 7.75 1iv5B1 LEU 265 HA -0.02 0.09 0.38 -0.75 4.35 4.04 1iv5B1 LEU 265 HB2 -0.03 0.03 0.07 -0.04 1.64 1.68 1iv5B1 LEU 265 HB3 -0.04 0.05 -0.08 -0.04 1.64 1.53 1iv5B1 LEU 265 HG -0.03 -0.08 0.04 -0.04 1.64 1.52 1iv5B1 LEU 265 HD13 -0.06 0.01 -0.12 -0.04 0.93 0.72 1iv5B1 LEU 265 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.80 1iv5B1 THR 266 H -0.01 0.36 -0.58 -0.55 8.28 7.50 1iv5B1 THR 266 HA 0.02 -0.04 0.25 -0.75 4.39 3.87 1iv5B1 THR 266 HB -0.01 0.16 0.23 -0.04 4.32 4.66 1iv5B1 THR 266 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 1iv5B1 THR 267 H -0.01 0.48 -0.01 -0.55 8.28 8.20 1iv5B1 THR 267 HA -0.01 0.01 0.33 -0.75 4.39 3.96 1iv5B1 THR 267 HB -0.01 0.08 0.16 -0.04 4.32 4.50 1iv5B1 THR 267 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 1iv5B1 SER 268 H -0.01 0.42 -0.51 -0.55 8.46 7.82 1iv5B1 SER 268 HA -0.01 0.03 0.26 -0.75 4.49 4.02 1iv5B1 SER 268 HB2 -0.01 -0.07 0.04 -0.04 3.95 3.87 1iv5B1 SER 268 HB3 -0.01 0.17 0.18 -0.04 3.93 4.23 1iv5B1 VAL 269 H 0.01 0.50 -0.00 -0.55 8.24 8.20 1iv5B1 VAL 269 HA 0.01 0.10 0.34 -0.75 4.13 3.83 1iv5B1 VAL 269 HB 0.08 -0.03 -0.10 -0.04 2.12 2.04 1iv5B1 VAL 269 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.92 1iv5B1 VAL 269 HG23 0.10 0.02 -0.01 -0.04 0.95 1.02 1iv5B1 LEU 270 H 0.03 0.68 -0.15 -0.55 8.37 8.38 1iv5B1 LEU 270 HA 0.04 -0.06 0.28 -0.75 4.35 3.85 1iv5B1 LEU 270 HB2 0.00 0.01 0.06 -0.04 1.64 1.67 1iv5B1 LEU 270 HB3 0.00 0.06 0.09 -0.04 1.64 1.74 1iv5B1 LEU 270 HG 0.00 0.01 0.03 -0.04 1.64 1.64 1iv5B1 LEU 270 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.82 1iv5B1 LEU 270 HD23 -0.01 0.00 -0.27 -0.04 0.89 0.58 1iv5B1 LYS 271 H 0.01 0.48 -0.36 -0.55 8.42 7.99 1iv5B1 LYS 271 HA 0.00 -0.00 0.39 -0.75 4.32 3.95 1iv5B1 LYS 271 HB2 -0.00 0.02 0.15 -0.04 1.87 2.00 1iv5B1 LYS 271 HB3 -0.00 0.15 0.14 -0.04 1.79 2.03 1iv5B1 LYS 271 HG2 -0.00 -0.04 0.12 -0.04 1.46 1.49 1iv5B1 LYS 271 HG3 -0.00 -0.06 0.03 -0.04 1.46 1.38 1iv5B1 LYS 271 HD2 -0.00 0.03 -0.10 -0.04 1.69 1.58 1iv5B1 LYS 271 HD3 0.00 0.02 -0.30 -0.04 1.68 1.35 1iv5B1 LYS 271 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1iv5B1 LYS 271 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1iv5B1 ASN 272 H 0.01 0.32 -0.40 -0.55 8.53 7.91 1iv5B1 ASN 272 HA 0.01 0.06 0.65 -0.75 4.76 4.72 1iv5B1 ASN 272 HB2 0.01 -0.01 0.16 -0.04 2.88 3.00 1iv5B1 ASN 272 HB3 0.00 -0.07 0.19 -0.04 2.79 2.86 1iv5B1 ASN 272 HD21 -0.01 -0.09 0.01 -0.04 7.03 6.90 1iv5B1 ASN 272 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 1iv5B1 ASN 273 H 0.02 0.35 -0.71 -0.55 8.53 7.64 1iv5B1 ASN 273 HA 0.03 0.01 0.27 -0.75 4.76 4.32 1iv5B1 ASN 273 HB2 0.01 0.01 -0.12 -0.04 2.88 2.74 1iv5B1 ASN 273 HB3 0.02 0.07 0.03 -0.04 2.79 2.86 1iv5B1 ASN 273 HD21 0.02 -0.05 0.03 -0.04 7.03 6.98 1iv5B1 ASN 273 HD22 0.02 0.01 0.07 -0.04 7.74 7.79 1iv5B1 LEU 274 H 0.06 0.35 -0.23 -0.55 8.37 8.00 1iv5B1 LEU 274 HA 0.05 0.16 0.79 -0.75 4.35 4.59 1iv5B1 LEU 274 HB2 0.05 0.08 -0.07 -0.04 1.64 1.66 1iv5B1 LEU 274 HB3 0.10 -0.08 -0.07 -0.04 1.64 1.55 1iv5B1 LEU 274 HG -0.03 -0.03 0.10 -0.04 1.64 1.64 1iv5B1 LEU 274 HD13 0.01 0.06 -0.03 -0.04 0.93 0.92 1iv5B1 LEU 274 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.81 1iv5B1 CYS 275 H 0.08 0.08 -0.26 -0.55 8.50 7.86 1iv5B1 CYS 275 HA 0.19 0.26 0.80 -0.75 4.58 5.08 1iv5B1 CYS 275 HB2 0.04 -0.04 0.13 -0.04 2.97 3.05 1iv5B1 CYS 275 HB3 -0.01 0.06 0.13 -0.04 2.97 3.10 1iv5B1 PRO 276 HA 0.03 -0.03 0.47 -0.51 4.44 4.41 1iv5B1 PRO 276 HB2 0.04 0.09 -0.05 -0.04 2.28 2.32 1iv5B1 PRO 276 HB3 0.03 -0.03 0.04 -0.04 2.02 2.02 1iv5B1 PRO 276 HG2 0.05 0.03 -0.02 -0.04 2.03 2.04 1iv5B1 PRO 276 HG3 0.04 0.10 -0.05 -0.04 2.03 2.08 1iv5B1 PRO 276 HD2 0.10 0.18 -0.12 -0.04 3.68 3.80 1iv5B1 PRO 276 HD3 0.09 -0.03 -0.68 -0.04 3.65 2.98 1iv5B1 SER 277 H 0.02 0.01 0.10 -0.55 8.46 8.04 1iv5B1 SER 277 HA 0.02 0.17 0.60 -0.75 4.49 4.53 1iv5B1 SER 277 HB2 0.02 -0.36 0.29 -0.04 3.95 3.86 1iv5B1 SER 277 HB3 0.02 0.19 0.32 -0.04 3.93 4.42 1iv5B1 GLY 278 H 0.02 0.04 0.10 -0.55 8.43 8.04 1iv5B1 GLY 278 HA2 0.01 0.00 0.31 -0.51 4.01 3.82 1iv5B1 GLY 278 HA3 0.01 0.25 0.86 -0.51 4.01 4.62 1iv5B1 SER 279 H 0.01 0.08 -0.05 -0.55 8.46 7.96 1iv5B1 SER 279 HA 0.01 0.14 0.46 -0.75 4.49 4.34 1iv5B1 SER 279 HB2 0.01 0.38 -0.27 -0.04 3.95 4.03 1iv5B1 SER 279 HB3 0.02 -0.29 -0.08 -0.04 3.93 3.54 1iv5B1 ASN 280 H 0.02 0.01 -0.03 -0.55 8.53 8.00 1iv5B1 ASN 280 HA 0.03 0.11 0.50 -0.75 4.76 4.65 1iv5B1 ASN 280 HB2 0.02 0.05 0.10 -0.04 2.88 3.02 1iv5B1 ASN 280 HB3 0.01 0.20 -0.03 -0.04 2.79 2.93 1iv5B1 ASN 280 HD21 -0.01 0.06 0.04 -0.04 7.03 7.08 1iv5B1 ASN 280 HD22 -0.00 0.08 0.03 -0.04 7.74 7.81 1iv5B1 ILE 281 H 0.02 0.17 0.15 -0.55 8.25 8.04 1iv5B1 ILE 281 HA 0.14 0.22 -0.03 -0.75 4.18 3.76 1iv5B1 ILE 281 HB -0.04 0.01 0.12 -0.04 1.89 1.94 1iv5B1 ILE 281 HG12 -0.05 0.05 -0.03 -0.04 1.49 1.42 1iv5B1 ILE 281 HG13 0.00 -0.07 -0.08 -0.04 1.21 1.03 1iv5B1 ILE 281 HG23 -0.22 0.03 -0.15 -0.04 0.93 0.54 1iv5B1 ILE 281 HD13 -0.10 0.02 -0.00 -0.04 0.88 0.76 1iv5B1 ILE 282 H 0.04 0.05 0.04 -0.55 8.25 7.84 1iv5B1 ILE 282 HA 0.11 0.27 0.69 -0.75 4.18 4.50 1iv5B1 ILE 282 HB 0.01 -0.07 0.06 -0.04 1.89 1.85 1iv5B1 ILE 282 HG12 0.01 0.13 -0.00 -0.04 1.49 1.59 1iv5B1 ILE 282 HG13 0.04 0.12 0.05 -0.04 1.21 1.38 1iv5B1 ILE 282 HG23 0.01 -0.00 -0.25 -0.04 0.93 0.64 1iv5B1 ILE 282 HD13 -0.02 0.00 0.00 -0.04 0.88 0.82 1iv5B1 SER 283 H 0.06 0.06 -0.44 -0.55 8.46 7.59 1iv5B1 SER 283 HA 0.02 0.12 -0.95 -0.75 4.49 2.93 1iv5B1 SER 283 HB2 0.02 -0.07 0.17 -0.04 3.95 4.03 1iv5B1 SER 283 HB3 0.02 -0.15 -0.14 -0.04 3.93 3.62 1iv5B1 ASN 284 H 0.02 0.49 1.05 -0.55 8.53 9.55 1iv5B1 ASN 284 HA -0.00 0.12 0.22 -0.75 4.76 4.35 1iv5B1 ASN 284 HB2 0.01 -0.02 -0.39 -0.04 2.88 2.44 1iv5B1 ASN 284 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.78 1iv5B1 ASN 284 HD21 0.02 -0.03 0.05 -0.04 7.03 7.03 1iv5B1 ASN 284 HD22 0.01 -0.07 0.01 -0.04 7.74 7.65 1iv5B1 LEU 285 H 0.08 -0.07 -0.61 -0.55 8.37 7.22 1iv5B1 LEU 285 HA -0.10 0.15 0.76 -0.75 4.35 4.41 1iv5B1 LEU 285 HB2 0.22 -0.01 0.04 -0.04 1.64 1.85 1iv5B1 LEU 285 HB3 0.24 -0.01 0.04 -0.04 1.64 1.87 1iv5B1 LEU 285 HG 0.01 -0.01 -0.01 -0.04 1.64 1.59 1iv5B1 LEU 285 HD13 0.03 0.01 -0.33 -0.04 0.93 0.60 1iv5B1 LEU 285 HD23 0.14 0.09 -0.02 -0.04 0.89 1.06 1iv5B1 PHE 286 H 0.27 0.26 0.17 -0.55 8.34 8.48 1iv5B1 PHE 286 HA -0.01 0.12 0.85 -0.75 4.62 4.83 1iv5B1 PHE 286 HB2 -0.01 0.03 0.17 -0.04 3.15 3.30 1iv5B1 PHE 286 HB3 -0.01 -0.06 0.07 -0.04 3.06 3.03 1iv5B1 PHE 286 HD2 -0.00 0.15 0.02 -0.04 7.28 7.41 1iv5B1 PHE 286 HE2 -0.00 -0.02 -0.03 -0.04 7.38 7.29 1iv5B1 PHE 286 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 1iv5B1 LYS 287 H -0.00 0.16 -0.15 -0.55 8.42 7.88 1iv5B1 LYS 287 HA -0.00 0.11 0.39 -0.75 4.32 4.06 1iv5B1 LYS 287 HB2 -0.05 0.15 0.00 -0.04 1.87 1.93 1iv5B1 LYS 287 HB3 -0.03 0.02 0.04 -0.04 1.79 1.78 1iv5B1 LYS 287 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.37 1iv5B1 LYS 287 HG3 -0.01 -0.22 -0.04 -0.04 1.46 1.14 1iv5B1 LYS 287 HD2 -0.03 0.04 -0.15 -0.04 1.69 1.51 1iv5B1 LYS 287 HD3 -0.04 0.07 -0.05 -0.04 1.68 1.62 1iv5B1 LYS 287 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.89 1iv5B1 LYS 287 HE3 -0.02 -0.10 -0.09 -0.04 2.99 2.75 1iv5B1 GLU 288 H 0.01 -0.02 -0.09 -0.55 8.60 7.95 1iv5B1 GLU 288 HA 0.01 -0.10 0.44 -0.75 4.29 3.88 1iv5B1 GLU 288 HB2 -0.02 0.54 0.89 -0.04 2.09 3.46 1iv5B1 GLU 288 HB3 -0.02 -0.09 0.15 -0.04 1.99 1.99 1iv5B1 GLU 288 HG2 0.02 -0.19 -0.09 -0.04 2.34 2.04 1iv5B1 GLU 288 HG3 0.02 0.25 -0.23 -0.04 2.34 2.35 1iv5B1 ASP 289 H -0.01 0.08 0.16 -0.55 8.40 8.09 1iv5B1 ASP 289 HA -0.06 0.39 1.06 -0.75 4.63 5.26 1iv5B1 ASP 289 HB2 -0.08 0.20 0.15 -0.04 2.71 2.94 1iv5B1 ASP 289 HB3 -0.03 0.04 -0.11 -0.04 2.70 2.55 1iv5B1 CYS 290 H -0.11 0.68 0.21 -0.55 8.50 8.74 1iv5B1 CYS 290 HA -0.07 0.14 0.22 -0.75 4.58 4.12 1iv5B1 CYS 290 HB2 -0.57 -0.02 -0.01 -0.04 2.97 2.33 1iv5B1 CYS 290 HB3 -0.52 0.04 -0.03 -0.04 2.97 2.41 1iv5B1 HIS 291 H -0.02 0.08 -0.15 -0.55 8.41 7.78 1iv5B1 HIS 291 HA 0.02 0.12 0.49 -0.75 4.63 4.51 1iv5B1 HIS 291 HB2 0.03 -0.09 0.09 -0.04 3.26 3.26 1iv5B1 HIS 291 HB3 0.03 0.06 0.03 -0.04 3.20 3.28 1iv5B1 HIS 291 HD2 0.04 0.00 -0.17 -0.04 6.97 6.80 1iv5B1 HIS 291 HE1 0.07 0.01 -0.06 -0.04 7.75 7.72 1iv5B1 GLN 292 H 0.07 0.16 -0.20 -0.55 8.47 7.96 1iv5B1 GLN 292 HA 0.07 0.07 0.47 -0.75 4.36 4.22 1iv5B1 GLN 292 HB2 0.05 -0.09 0.12 -0.04 2.15 2.19 1iv5B1 GLN 292 HB3 0.03 0.17 0.19 -0.04 2.02 2.36 1iv5B1 GLN 292 HG2 0.04 0.01 0.01 -0.04 2.40 2.41 1iv5B1 GLN 292 HG3 0.04 0.04 -0.19 -0.04 2.39 2.24 1iv5B1 GLN 292 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 1iv5B1 GLN 292 HE22 0.05 0.03 -0.03 -0.04 7.69 7.70 1iv5B1 LYS 293 H 0.03 0.44 -0.06 -0.55 8.42 8.27 1iv5B1 LYS 293 HA 0.02 0.00 0.37 -0.75 4.32 3.95 1iv5B1 LYS 293 HB2 0.01 -0.05 0.01 -0.04 1.87 1.79 1iv5B1 LYS 293 HB3 -0.00 0.04 -0.03 -0.04 1.79 1.76 1iv5B1 LYS 293 HG2 -0.02 -0.09 -0.13 -0.04 1.46 1.18 1iv5B1 LYS 293 HG3 -0.03 0.49 -0.15 -0.04 1.46 1.73 1iv5B1 LYS 293 HD2 -0.04 -0.08 0.05 -0.04 1.69 1.57 1iv5B1 LYS 293 HD3 -0.02 -0.19 -0.04 -0.04 1.68 1.39 1iv5B1 LYS 293 HE2 -0.16 -0.13 0.03 -0.04 2.99 2.68 1iv5B1 LYS 293 HE3 -0.06 -0.10 0.04 -0.04 2.99 2.83 1iv5B1 ILE 294 H 0.08 0.58 -0.23 -0.55 8.25 8.13 1iv5B1 ILE 294 HA 0.14 0.03 0.34 -0.75 4.18 3.93 1iv5B1 ILE 294 HB 0.12 0.06 0.16 -0.04 1.89 2.20 1iv5B1 ILE 294 HG12 0.23 -0.03 -0.01 -0.04 1.49 1.64 1iv5B1 ILE 294 HG13 0.09 0.31 0.10 -0.04 1.21 1.68 1iv5B1 ILE 294 HG23 0.25 -0.02 -0.13 -0.04 0.93 0.99 1iv5B1 ILE 294 HD13 0.17 -0.05 -0.16 -0.04 0.88 0.79 1iv5B1 ASP 295 H 0.10 0.51 -0.21 -0.55 8.40 8.25 1iv5B1 ASP 295 HA 0.13 -0.05 0.34 -0.75 4.63 4.29 1iv5B1 ASP 295 HB2 0.07 0.14 0.24 -0.04 2.71 3.12 1iv5B1 ASP 295 HB3 0.07 -0.05 -0.03 -0.04 2.70 2.65 1iv5B1 ASP 296 H 0.07 0.60 -0.16 -0.55 8.40 8.36 1iv5B1 ASP 296 HA 0.06 -0.02 0.41 -0.75 4.63 4.33 1iv5B1 ASP 296 HB2 0.04 0.19 0.16 -0.04 2.71 3.07 1iv5B1 ASP 296 HB3 0.06 -0.35 0.07 -0.04 2.70 2.45 1iv5B1 LEU 297 H 0.03 0.70 -0.04 -0.55 8.37 8.52 1iv5B1 LEU 297 HA -0.08 0.02 0.50 -0.75 4.35 4.04 1iv5B1 LEU 297 HB2 -0.09 0.02 0.11 -0.04 1.64 1.64 1iv5B1 LEU 297 HB3 -0.13 0.13 0.19 -0.04 1.64 1.79 1iv5B1 LEU 297 HG -0.64 -0.03 -0.23 -0.04 1.64 0.70 1iv5B1 LEU 297 HD13 -0.17 -0.00 0.02 -0.04 0.93 0.73 1iv5B1 LEU 297 HD23 -0.28 -0.01 -0.04 -0.04 0.89 0.52 1iv5B1 PHE 298 H 0.21 0.49 -0.12 -0.55 8.34 8.37 1iv5B1 PHE 298 HA -0.01 0.10 0.49 -0.75 4.62 4.44 1iv5B1 PHE 298 HB2 0.00 0.07 0.11 -0.04 3.15 3.29 1iv5B1 PHE 298 HB3 -0.01 -0.08 0.17 -0.04 3.06 3.09 1iv5B1 PHE 298 HD2 -0.01 0.12 0.01 -0.04 7.28 7.36 1iv5B1 PHE 298 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.27 1iv5B1 PHE 298 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 1iv5B1 SER 299 H 0.05 0.28 -0.75 -0.55 8.46 7.50 1iv5B1 SER 299 HA 0.06 0.16 0.92 -0.75 4.49 4.87 1iv5B1 SER 299 HB2 0.06 -0.06 0.08 -0.04 3.95 3.98 1iv5B1 SER 299 HB3 0.08 0.10 -0.18 -0.04 3.93 3.89 1iv5B1 GLY 300 H -0.00 0.36 0.01 -0.55 8.43 8.25 1iv5B1 GLY 300 HA2 -0.01 0.04 0.33 -0.51 4.01 3.85 1iv5B1 GLY 300 HA3 0.00 -0.00 0.30 -0.51 4.01 3.80 1iv5B1 LYS 301 H 0.03 0.20 -0.30 -0.55 8.42 7.80 1iv5B1 LYS 301 HA 0.01 0.14 0.56 -0.75 4.32 4.28 1iv5B1 LYS 301 HB2 0.04 0.02 0.06 -0.04 1.87 1.94 1iv5B1 LYS 301 HB3 0.07 -0.34 0.22 -0.04 1.79 1.70 1iv5B1 LYS 301 HG2 0.04 -0.07 -0.01 -0.04 1.46 1.39 1iv5B1 LYS 301 HG3 0.01 0.02 -0.07 -0.04 1.46 1.38 1iv5B1 LYS 301 HD2 0.01 0.12 -0.04 -0.04 1.69 1.74 1iv5B1 LYS 301 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.61 1iv5B1 LYS 301 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.89 1iv5B1 LYS 301 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 1iv5B1 HIS 302 H 0.11 0.02 -0.03 -0.55 8.41 7.97 1iv5B1 HIS 302 HA -0.01 0.24 0.32 -0.75 4.63 4.43 1iv5B1 HIS 302 HB2 -0.00 -0.05 -0.04 -0.04 3.26 3.13 1iv5B1 HIS 302 HB3 -0.00 0.02 0.05 -0.04 3.20 3.22 1iv5B1 HIS 302 HD2 -0.01 0.04 0.03 -0.04 6.97 6.98 1iv5B1 HIS 302 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66