============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 13 0.900 41.990 19.535 20.204 -99.200 -91.000 HIS 53 0.900 37.265 21.661 31.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvhA1 GLY 195 HA2 0.00 -0.00 0.10 -0.51 4.01 3.60 2jvhA1 GLY 195 HA3 0.00 -0.01 0.12 -0.51 4.01 3.60 2jvhA1 ALA 196 H 0.00 0.29 0.04 -0.55 8.40 8.19 2jvhA1 ALA 196 HA 0.00 0.01 0.51 -0.75 4.34 4.11 2jvhA1 ALA 196 HB3 0.00 0.05 0.14 -0.04 1.41 1.56 2jvhA1 MET 197 H 0.00 0.23 0.26 -0.55 8.47 8.41 2jvhA1 MET 197 HA 0.00 0.11 0.29 -0.75 4.52 4.17 2jvhA1 MET 197 HB2 0.00 -0.05 0.02 -0.04 2.15 2.08 2jvhA1 MET 197 HB3 0.00 0.00 0.15 -0.04 2.03 2.14 2jvhA1 MET 197 HG2 0.00 0.09 0.08 -0.04 2.63 2.76 2jvhA1 MET 197 HG3 0.00 -0.00 0.19 -0.04 2.56 2.70 2jvhA1 MET 197 HE3 0.00 0.01 0.03 -0.04 2.10 2.10 2jvhA1 VAL 198 H 0.00 -0.07 -1.15 -0.55 8.24 6.47 2jvhA1 VAL 198 HA 0.00 0.09 0.82 -0.75 4.13 4.28 2jvhA1 VAL 198 HB 0.00 -0.31 -0.01 -0.04 2.12 1.76 2jvhA1 VAL 198 HG13 0.00 0.02 -0.07 -0.04 0.97 0.89 2jvhA1 VAL 198 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 2jvhA1 SER 199 H 0.00 0.22 0.19 -0.55 8.46 8.32 2jvhA1 SER 199 HA 0.00 0.23 0.62 -0.75 4.49 4.59 2jvhA1 SER 199 HB2 0.00 0.03 0.06 -0.04 3.95 3.99 2jvhA1 SER 199 HB3 0.00 0.09 0.05 -0.04 3.93 4.03 2jvhA1 ILE 200 H 0.00 -0.05 0.02 -0.55 8.25 7.67 2jvhA1 ILE 200 HA 0.00 0.28 0.83 -0.75 4.18 4.54 2jvhA1 ILE 200 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 2jvhA1 ILE 200 HG12 0.00 0.10 -0.06 -0.04 1.49 1.49 2jvhA1 ILE 200 HG13 0.00 -0.09 -0.05 -0.04 1.21 1.04 2jvhA1 ILE 200 HG23 0.00 0.02 -0.05 -0.04 0.93 0.86 2jvhA1 ILE 200 HD13 0.00 0.02 0.01 -0.04 0.88 0.88 2jvhA1 GLU 201 H 0.00 0.11 0.03 -0.55 8.60 8.20 2jvhA1 GLU 201 HA 0.00 0.09 0.41 -0.75 4.29 4.03 2jvhA1 GLU 201 HB2 0.00 0.05 0.02 -0.04 2.09 2.12 2jvhA1 GLU 201 HB3 0.00 -0.00 0.18 -0.04 1.99 2.13 2jvhA1 GLU 201 HG2 -0.00 0.05 0.06 -0.04 2.34 2.40 2jvhA1 GLU 201 HG3 -0.00 -0.06 0.09 -0.04 2.34 2.33 2jvhA1 LYS 202 H 0.01 0.03 -1.73 -0.55 8.42 6.18 2jvhA1 LYS 202 HA 0.01 0.06 0.29 -0.75 4.32 3.94 2jvhA1 LYS 202 HB2 0.01 0.10 -0.17 -0.04 1.87 1.77 2jvhA1 LYS 202 HB3 0.01 0.04 -0.07 -0.04 1.79 1.73 2jvhA1 LYS 202 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 2jvhA1 LYS 202 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 2jvhA1 LYS 202 HD2 0.01 0.09 0.04 -0.04 1.69 1.78 2jvhA1 LYS 202 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2jvhA1 LYS 202 HE2 0.01 -0.02 0.03 -0.04 2.99 2.96 2jvhA1 LYS 202 HE3 0.00 0.03 0.03 -0.04 2.99 3.01 2jvhA1 ALA 203 H 0.02 0.41 -0.19 -0.55 8.40 8.09 2jvhA1 ALA 203 HA 0.04 0.11 0.45 -0.75 4.34 4.18 2jvhA1 ALA 203 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 2jvhA1 ILE 204 H 0.02 0.13 -0.30 -0.55 8.25 7.55 2jvhA1 ILE 204 HA 0.04 0.06 0.44 -0.75 4.18 3.96 2jvhA1 ILE 204 HB 0.01 0.12 0.21 -0.04 1.89 2.19 2jvhA1 ILE 204 HG12 -0.05 0.04 0.04 -0.04 1.49 1.47 2jvhA1 ILE 204 HG13 -0.01 -0.07 0.03 -0.04 1.21 1.12 2jvhA1 ILE 204 HG23 -0.00 0.00 -0.05 -0.04 0.93 0.84 2jvhA1 ILE 204 HD13 -0.02 0.00 0.04 -0.04 0.88 0.86 2jvhA1 VAL 205 H 0.03 0.47 -0.07 -0.55 8.24 8.12 2jvhA1 VAL 205 HA 0.03 0.05 0.43 -0.75 4.13 3.89 2jvhA1 VAL 205 HB 0.02 0.10 0.12 -0.04 2.12 2.31 2jvhA1 VAL 205 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 2jvhA1 VAL 205 HG23 0.01 0.03 0.03 -0.04 0.95 0.98 2jvhA1 ARG 206 H 0.04 0.40 -0.23 -0.55 8.46 8.12 2jvhA1 ARG 206 HA 0.02 0.04 0.42 -0.75 4.34 4.06 2jvhA1 ARG 206 HB2 0.02 0.08 0.15 -0.04 1.90 2.10 2jvhA1 ARG 206 HB3 0.04 0.05 0.19 -0.04 1.80 2.04 2jvhA1 ARG 206 HG2 0.00 -0.00 -0.11 -0.04 1.67 1.52 2jvhA1 ARG 206 HG3 0.00 -0.02 0.05 -0.04 1.67 1.67 2jvhA1 ARG 206 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 2jvhA1 ARG 206 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.15 2jvhA1 HIS 207 H 0.12 0.66 -0.15 -0.55 8.41 8.49 2jvhA1 HIS 207 HA 0.00 0.01 0.47 -0.75 4.63 4.35 2jvhA1 HIS 207 HB2 0.00 0.08 0.12 -0.04 3.26 3.43 2jvhA1 HIS 207 HB3 0.00 0.04 0.20 -0.04 3.20 3.40 2jvhA1 HIS 207 HD2 0.01 -0.05 0.01 -0.04 6.97 6.89 2jvhA1 HIS 207 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 2jvhA1 ASP 208 H 0.13 0.78 -0.05 -0.55 8.40 8.72 2jvhA1 ASP 208 HA 0.13 0.01 0.45 -0.75 4.63 4.46 2jvhA1 ASP 208 HB2 0.06 0.07 0.16 -0.04 2.71 2.97 2jvhA1 ASP 208 HB3 0.04 0.09 0.13 -0.04 2.70 2.92 2jvhA1 GLU 209 H 0.03 0.55 -0.25 -0.55 8.60 8.39 2jvhA1 GLU 209 HA 0.01 -0.01 0.47 -0.75 4.29 4.00 2jvhA1 GLU 209 HB2 0.01 0.11 0.15 -0.04 2.09 2.32 2jvhA1 GLU 209 HB3 0.00 0.13 0.14 -0.04 1.99 2.21 2jvhA1 GLU 209 HG2 -0.00 -0.05 -0.05 -0.04 2.34 2.20 2jvhA1 GLU 209 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 2jvhA1 ARG 210 H -0.04 0.50 -0.25 -0.55 8.46 8.12 2jvhA1 ARG 210 HA -0.04 0.01 0.41 -0.75 4.34 3.96 2jvhA1 ARG 210 HB2 -0.19 0.22 0.23 -0.04 1.90 2.12 2jvhA1 ARG 210 HB3 -0.11 -0.05 0.06 -0.04 1.80 1.66 2jvhA1 ARG 210 HG2 -0.06 0.21 0.12 -0.04 1.67 1.91 2jvhA1 ARG 210 HG3 -0.10 -0.06 0.06 -0.04 1.67 1.53 2jvhA1 ARG 210 HD2 -0.05 -0.04 0.02 -0.04 3.22 3.11 2jvhA1 ARG 210 HD3 -0.03 -0.04 -0.02 -0.04 3.22 3.08 2jvhA1 VAL 211 H -0.03 0.37 -0.33 -0.55 8.24 7.70 2jvhA1 VAL 211 HA -0.02 0.03 0.43 -0.75 4.13 3.82 2jvhA1 VAL 211 HB 0.02 0.24 0.22 -0.04 2.12 2.56 2jvhA1 VAL 211 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.89 2jvhA1 VAL 211 HG23 0.04 -0.01 0.06 -0.04 0.95 1.00 2jvhA1 LYS 212 H -0.00 0.38 -0.11 -0.55 8.42 8.13 2jvhA1 LYS 212 HA 0.00 0.03 0.47 -0.75 4.32 4.07 2jvhA1 LYS 212 HB2 0.00 0.11 0.21 -0.04 1.87 2.15 2jvhA1 LYS 212 HB3 0.00 -0.03 0.02 -0.04 1.79 1.73 2jvhA1 LYS 212 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 2jvhA1 LYS 212 HG3 0.01 0.06 0.07 -0.04 1.46 1.56 2jvhA1 LYS 212 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 2jvhA1 LYS 212 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2jvhA1 LYS 212 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2jvhA1 LYS 212 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 2jvhA1 SER 213 H -0.01 0.84 -0.00 -0.55 8.46 8.74 2jvhA1 SER 213 HA -0.01 -0.02 0.40 -0.75 4.49 4.11 2jvhA1 SER 213 HB2 -0.02 0.07 0.10 -0.04 3.95 4.06 2jvhA1 SER 213 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.87 2jvhA1 ALA 214 H -0.02 0.71 -0.26 -0.55 8.40 8.28 2jvhA1 ALA 214 HA -0.01 0.02 0.46 -0.75 4.34 4.05 2jvhA1 ALA 214 HB3 -0.02 0.01 0.10 -0.04 1.41 1.47 2jvhA1 ASN 215 H -0.01 0.49 -0.15 -0.55 8.53 8.32 2jvhA1 ASN 215 HA -0.00 0.03 0.47 -0.75 4.76 4.50 2jvhA1 ASN 215 HB2 -0.00 0.10 0.21 -0.04 2.88 3.15 2jvhA1 ASN 215 HB3 -0.00 -0.05 0.03 -0.04 2.79 2.72 2jvhA1 ASN 215 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.92 2jvhA1 ASN 215 HD22 0.00 -0.06 -0.01 -0.04 7.74 7.63 2jvhA1 ASP 216 H -0.00 0.70 -0.04 -0.55 8.40 8.51 2jvhA1 ASP 216 HA -0.00 0.02 0.47 -0.75 4.63 4.37 2jvhA1 ASP 216 HB2 -0.00 0.12 0.13 -0.04 2.71 2.92 2jvhA1 ASP 216 HB3 -0.00 -0.04 -0.03 -0.04 2.70 2.59 2jvhA1 ALA 217 H -0.01 0.49 -0.28 -0.55 8.40 8.06 2jvhA1 ALA 217 HA -0.00 0.02 0.44 -0.75 4.34 4.04 2jvhA1 ALA 217 HB3 -0.01 0.08 0.12 -0.04 1.41 1.56 2jvhA1 ILE 218 H -0.00 0.37 -0.38 -0.55 8.25 7.69 2jvhA1 ILE 218 HA -0.00 0.05 0.48 -0.75 4.18 3.95 2jvhA1 ILE 218 HB -0.00 0.07 0.02 -0.04 1.89 1.93 2jvhA1 ILE 218 HG12 -0.00 0.17 0.29 -0.04 1.49 1.90 2jvhA1 ILE 218 HG13 -0.00 -0.08 0.06 -0.04 1.21 1.14 2jvhA1 ILE 218 HG23 -0.00 -0.02 0.03 -0.04 0.93 0.90 2jvhA1 ILE 218 HD13 -0.00 -0.06 -0.01 -0.04 0.88 0.76 2jvhA1 SER 219 H -0.00 0.38 -0.24 -0.55 8.46 8.05 2jvhA1 SER 219 HA -0.00 -0.00 0.36 -0.75 4.49 4.10 2jvhA1 SER 219 HB2 -0.00 0.21 0.14 -0.04 3.95 4.25 2jvhA1 SER 219 HB3 -0.00 -0.05 0.08 -0.04 3.93 3.92 2jvhA1 LYS 220 H -0.00 0.36 -0.72 -0.55 8.42 7.50 2jvhA1 LYS 220 HA -0.00 -0.01 0.39 -0.75 4.32 3.94 2jvhA1 LYS 220 HB2 -0.00 0.05 0.17 -0.04 1.87 2.04 2jvhA1 LYS 220 HB3 -0.00 0.09 0.09 -0.04 1.79 1.93 2jvhA1 LYS 220 HG2 -0.00 -0.06 0.02 -0.04 1.46 1.37 2jvhA1 LYS 220 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.45 2jvhA1 LYS 220 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 2jvhA1 LYS 220 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 2jvhA1 LYS 220 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2jvhA1 LYS 220 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 2jvhA1 LEU 221 H -0.00 0.34 -0.25 -0.55 8.37 7.91 2jvhA1 LEU 221 HA -0.00 0.01 0.45 -0.75 4.35 4.06 2jvhA1 LEU 221 HB2 -0.00 -0.06 0.21 -0.04 1.64 1.75 2jvhA1 LEU 221 HB3 -0.00 0.03 0.06 -0.04 1.64 1.69 2jvhA1 LEU 221 HG -0.00 -0.11 0.06 -0.04 1.64 1.54 2jvhA1 LEU 221 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 2jvhA1 LEU 221 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 2jvhA1 ASN 222 H -0.00 0.30 -0.26 -0.55 8.53 8.03 2jvhA1 ASN 222 HA -0.00 0.01 0.37 -0.75 4.76 4.38 2jvhA1 ASN 222 HB2 -0.00 0.11 0.15 -0.04 2.88 3.10 2jvhA1 ASN 222 HB3 -0.00 -0.04 -0.02 -0.04 2.79 2.70 2jvhA1 ASN 222 HD21 -0.00 -0.03 -0.08 -0.04 7.03 6.89 2jvhA1 ASN 222 HD22 -0.00 0.01 -0.17 -0.04 7.74 7.55 2jvhA1 GLU 223 H -0.00 0.57 -0.11 -0.55 8.60 8.50 2jvhA1 GLU 223 HA -0.00 -0.01 0.41 -0.75 4.29 3.93 2jvhA1 GLU 223 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 2jvhA1 GLU 223 HB3 -0.00 0.09 0.15 -0.04 1.99 2.19 2jvhA1 GLU 223 HG2 -0.00 -0.02 -0.11 -0.04 2.34 2.17 2jvhA1 GLU 223 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 2jvhA1 LYS 224 H -0.00 0.60 -0.26 -0.55 8.42 8.20 2jvhA1 LYS 224 HA -0.00 0.08 0.79 -0.75 4.32 4.44 2jvhA1 LYS 224 HB2 -0.00 0.00 -0.12 -0.04 1.87 1.71 2jvhA1 LYS 224 HB3 -0.00 -0.03 0.12 -0.04 1.79 1.84 2jvhA1 LYS 224 HG2 -0.00 -0.13 -0.09 -0.04 1.46 1.20 2jvhA1 LYS 224 HG3 -0.00 0.01 -0.22 -0.04 1.46 1.21 2jvhA1 LYS 224 HD2 -0.00 0.10 0.04 -0.04 1.69 1.78 2jvhA1 LYS 224 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2jvhA1 LYS 224 HE2 -0.00 -0.07 -0.04 -0.04 2.99 2.84 2jvhA1 LYS 224 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 2jvhA1 ASP 225 H -0.00 0.15 0.03 -0.55 8.40 8.04 2jvhA1 ASP 225 HA -0.00 0.25 0.67 -0.75 4.63 4.79 2jvhA1 ASP 225 HB2 -0.00 0.08 0.12 -0.04 2.71 2.88 2jvhA1 ASP 225 HB3 -0.00 -0.06 0.26 -0.04 2.70 2.85 2jvhA1 SER 226 H -0.00 0.58 0.13 -0.55 8.46 8.63 2jvhA1 SER 226 HA -0.00 0.22 0.90 -0.75 4.49 4.85 2jvhA1 SER 226 HB2 -0.00 -0.09 0.11 -0.04 3.95 3.93 2jvhA1 SER 226 HB3 -0.00 0.12 -0.17 -0.04 3.93 3.84 2jvhA1 ILE 227 H -0.00 0.24 0.18 -0.55 8.25 8.12 2jvhA1 ILE 227 HA -0.00 0.16 0.54 -0.75 4.18 4.12 2jvhA1 ILE 227 HB -0.00 0.04 0.15 -0.04 1.89 2.05 2jvhA1 ILE 227 HG12 -0.00 -0.02 0.08 -0.04 1.49 1.51 2jvhA1 ILE 227 HG13 -0.00 0.04 0.05 -0.04 1.21 1.26 2jvhA1 ILE 227 HG23 -0.00 -0.00 -0.11 -0.04 0.93 0.77 2jvhA1 ILE 227 HD13 -0.00 0.02 0.01 -0.04 0.88 0.87 2jvhA1 GLU 228 H -0.00 0.09 -0.11 -0.55 8.60 8.03 2jvhA1 GLU 228 HA -0.00 0.13 0.48 -0.75 4.29 4.15 2jvhA1 GLU 228 HB2 -0.00 0.03 0.08 -0.04 2.09 2.16 2jvhA1 GLU 228 HB3 -0.00 0.02 0.04 -0.04 1.99 2.01 2jvhA1 GLU 228 HG2 -0.00 0.01 -0.17 -0.04 2.34 2.14 2jvhA1 GLU 228 HG3 -0.00 0.01 0.05 -0.04 2.34 2.36 2jvhA1 ASN 229 H -0.00 0.10 -0.25 -0.55 8.53 7.84 2jvhA1 ASN 229 HA -0.00 0.09 0.40 -0.75 4.76 4.49 2jvhA1 ASN 229 HB2 -0.00 0.15 0.09 -0.04 2.88 3.08 2jvhA1 ASN 229 HB3 -0.00 0.05 -0.08 -0.04 2.79 2.72 2jvhA1 ASN 229 HD21 -0.00 0.13 -0.07 -0.04 7.03 7.05 2jvhA1 ASN 229 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.65 2jvhA1 ARG 230 H -0.00 0.27 -0.25 -0.55 8.46 7.93 2jvhA1 ARG 230 HA -0.00 0.09 0.44 -0.75 4.34 4.12 2jvhA1 ARG 230 HB2 -0.00 0.08 0.13 -0.04 1.90 2.06 2jvhA1 ARG 230 HB3 -0.00 0.03 0.17 -0.04 1.80 1.96 2jvhA1 ARG 230 HG2 -0.00 -0.05 -0.02 -0.04 1.67 1.56 2jvhA1 ARG 230 HG3 -0.00 0.02 -0.00 -0.04 1.67 1.65 2jvhA1 ARG 230 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.15 2jvhA1 ARG 230 HD3 -0.00 0.03 -0.24 -0.04 3.22 2.97 2jvhA1 ARG 231 H -0.00 0.49 -0.14 -0.55 8.46 8.25 2jvhA1 ARG 231 HA -0.00 0.05 0.45 -0.75 4.34 4.08 2jvhA1 ARG 231 HB2 -0.00 0.05 0.15 -0.04 1.90 2.06 2jvhA1 ARG 231 HB3 -0.00 0.01 0.19 -0.04 1.80 1.95 2jvhA1 ARG 231 HG2 -0.00 -0.00 -0.20 -0.04 1.67 1.43 2jvhA1 ARG 231 HG3 -0.00 -0.02 0.04 -0.04 1.67 1.65 2jvhA1 ARG 231 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.17 2jvhA1 ARG 231 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2jvhA1 LEU 232 H -0.00 0.68 -0.09 -0.55 8.37 8.41 2jvhA1 LEU 232 HA -0.00 0.03 0.44 -0.75 4.35 4.06 2jvhA1 LEU 232 HB2 -0.00 -0.02 0.12 -0.04 1.64 1.70 2jvhA1 LEU 232 HB3 -0.00 0.04 0.14 -0.04 1.64 1.77 2jvhA1 LEU 232 HG -0.00 0.01 -0.19 -0.04 1.64 1.42 2jvhA1 LEU 232 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 2jvhA1 LEU 232 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2jvhA1 ALA 233 H -0.00 0.55 -0.22 -0.55 8.40 8.18 2jvhA1 ALA 233 HA -0.00 0.03 0.45 -0.75 4.34 4.07 2jvhA1 ALA 233 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 2jvhA1 GLN 234 H -0.00 0.53 -0.22 -0.55 8.47 8.23 2jvhA1 GLN 234 HA -0.00 -0.00 0.41 -0.75 4.36 4.00 2jvhA1 GLN 234 HB2 -0.00 -0.01 0.14 -0.04 2.15 2.23 2jvhA1 GLN 234 HB3 -0.00 0.10 0.28 -0.04 2.02 2.36 2jvhA1 GLN 234 HG2 0.00 -0.03 -0.01 -0.04 2.40 2.31 2jvhA1 GLN 234 HG3 0.00 0.02 -0.17 -0.04 2.39 2.19 2jvhA1 GLN 234 HE21 0.00 0.03 -0.19 -0.04 6.97 6.77 2jvhA1 GLN 234 HE22 0.00 -0.07 -0.05 -0.04 7.69 7.54 2jvhA1 ARG 235 H -0.00 0.60 -0.28 -0.55 8.46 8.22 2jvhA1 ARG 235 HA -0.00 -0.01 0.39 -0.75 4.34 3.97 2jvhA1 ARG 235 HB2 -0.00 0.03 0.12 -0.04 1.90 2.01 2jvhA1 ARG 235 HB3 -0.00 0.13 0.12 -0.04 1.80 2.00 2jvhA1 ARG 235 HG2 -0.00 0.01 -0.10 -0.04 1.67 1.53 2jvhA1 ARG 235 HG3 -0.00 -0.05 0.11 -0.04 1.67 1.68 2jvhA1 ARG 235 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 2jvhA1 ARG 235 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 2jvhA1 GLU 236 H -0.00 0.38 -0.51 -0.55 8.60 7.93 2jvhA1 GLU 236 HA -0.01 0.03 0.42 -0.75 4.29 3.98 2jvhA1 GLU 236 HB2 -0.01 0.09 0.17 -0.04 2.09 2.30 2jvhA1 GLU 236 HB3 -0.01 0.09 0.05 -0.04 1.99 2.08 2jvhA1 GLU 236 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.23 2jvhA1 GLU 236 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.31 2jvhA1 VAL 237 H -0.01 0.43 -0.30 -0.55 8.24 7.81 2jvhA1 VAL 237 HA -0.01 0.02 0.41 -0.75 4.13 3.79 2jvhA1 VAL 237 HB -0.00 0.21 0.11 -0.04 2.12 2.41 2jvhA1 VAL 237 HG13 -0.00 -0.04 -0.04 -0.04 0.97 0.85 2jvhA1 VAL 237 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 2jvhA1 ASN 238 H -0.00 0.38 -0.54 -0.55 8.53 7.81 2jvhA1 ASN 238 HA -0.00 -0.03 0.43 -0.75 4.76 4.41 2jvhA1 ASN 238 HB2 -0.00 0.30 0.15 -0.04 2.88 3.28 2jvhA1 ASN 238 HB3 -0.00 -0.06 0.12 -0.04 2.79 2.80 2jvhA1 ASN 238 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 2jvhA1 ASN 238 HD22 0.00 -0.05 -0.01 -0.04 7.74 7.64 2jvhA1 LYS 239 H -0.01 0.45 -0.69 -0.55 8.42 7.62 2jvhA1 LYS 239 HA -0.01 0.12 0.80 -0.75 4.32 4.47 2jvhA1 LYS 239 HB2 -0.01 0.17 0.12 -0.04 1.87 2.10 2jvhA1 LYS 239 HB3 -0.01 -0.09 0.16 -0.04 1.79 1.81 2jvhA1 LYS 239 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2jvhA1 LYS 239 HG3 -0.01 0.02 -0.15 -0.04 1.46 1.29 2jvhA1 LYS 239 HD2 -0.01 0.01 0.00 -0.04 1.69 1.65 2jvhA1 LYS 239 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 2jvhA1 LYS 239 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.89 2jvhA1 LYS 239 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2jvhA1 ALA 240 H -0.02 0.31 -0.37 -0.55 8.40 7.78 2jvhA1 ALA 240 HA -0.04 0.06 0.46 -0.75 4.34 4.06 2jvhA1 ALA 240 HB3 -0.04 0.00 0.12 -0.04 1.41 1.45 2jvhA1 PRO 241 HA -0.00 0.03 0.36 -0.51 4.44 4.32 2jvhA1 PRO 241 HB2 0.02 -0.08 0.02 -0.04 2.28 2.19 2jvhA1 PRO 241 HB3 0.08 0.01 0.08 -0.04 2.02 2.15 2jvhA1 PRO 241 HG2 -0.56 0.06 0.08 -0.04 2.03 1.57 2jvhA1 PRO 241 HG3 -0.22 0.06 0.10 -0.04 2.03 1.92 2jvhA1 PRO 241 HD2 -0.13 0.14 0.13 -0.04 3.68 3.78 2jvhA1 PRO 241 HD3 -0.14 0.16 0.19 -0.04 3.65 3.82 2jvhA1 MET 242 H 0.01 0.16 0.18 -0.55 8.47 8.28 2jvhA1 MET 242 HA -0.00 0.17 0.39 -0.75 4.52 4.32 2jvhA1 MET 242 HB2 0.01 -0.08 0.13 -0.04 2.15 2.17 2jvhA1 MET 242 HB3 0.00 0.03 0.03 -0.04 2.03 2.05 2jvhA1 MET 242 HG2 0.00 0.02 0.14 -0.04 2.63 2.75 2jvhA1 MET 242 HG3 0.00 -0.00 0.07 -0.04 2.56 2.59 2jvhA1 MET 242 HE3 -0.00 -0.01 0.03 -0.04 2.10 2.08 2jvhA1 ASP 243 H 0.03 0.07 -0.22 -0.55 8.40 7.73 2jvhA1 ASP 243 HA -0.01 0.15 0.56 -0.75 4.63 4.57 2jvhA1 ASP 243 HB2 0.05 -0.01 -0.02 -0.04 2.71 2.69 2jvhA1 ASP 243 HB3 0.02 0.04 0.11 -0.04 2.70 2.82 2jvhA1 VAL 244 H 0.03 0.47 -0.55 -0.55 8.24 7.64 2jvhA1 VAL 244 HA 0.09 0.13 0.72 -0.75 4.13 4.33 2jvhA1 VAL 244 HB 0.07 0.04 0.03 -0.04 2.12 2.22 2jvhA1 VAL 244 HG13 0.12 -0.01 0.08 -0.04 0.97 1.12 2jvhA1 VAL 244 HG23 0.15 0.03 -0.33 -0.04 0.95 0.75 2jvhA1 LYS 245 H 0.01 0.23 -0.12 -0.55 8.42 7.98 2jvhA1 LYS 245 HA 0.01 0.20 0.53 -0.75 4.32 4.30 2jvhA1 LYS 245 HB2 -0.00 -0.19 0.21 -0.04 1.87 1.85 2jvhA1 LYS 245 HB3 0.00 0.08 0.03 -0.04 1.79 1.86 2jvhA1 LYS 245 HG2 -0.01 -0.00 -0.54 -0.04 1.46 0.88 2jvhA1 LYS 245 HG3 -0.00 -0.07 -0.06 -0.04 1.46 1.29 2jvhA1 LYS 245 HD2 -0.01 -0.06 -0.33 -0.04 1.69 1.25 2jvhA1 LYS 245 HD3 -0.01 0.07 -0.21 -0.04 1.68 1.49 2jvhA1 LYS 245 HE2 -0.01 -0.09 0.07 -0.04 2.99 2.92 2jvhA1 LYS 245 HE3 -0.00 -0.11 0.08 -0.04 2.99 2.92 2jvhA1 GLU 246 H 0.00 0.23 0.09 -0.55 8.60 8.38 2jvhA1 GLU 246 HA 0.03 0.08 0.33 -0.75 4.29 3.97 2jvhA1 GLU 246 HB2 0.00 0.06 0.12 -0.04 2.09 2.23 2jvhA1 GLU 246 HB3 -0.01 0.01 0.04 -0.04 1.99 2.00 2jvhA1 GLU 246 HG2 0.05 -0.00 -0.09 -0.04 2.34 2.25 2jvhA1 GLU 246 HG3 0.02 0.00 0.08 -0.04 2.34 2.40 2jvhA1 HIS 247 H 0.10 0.02 -0.83 -0.55 8.41 7.15 2jvhA1 HIS 247 HA 0.00 0.08 0.40 -0.75 4.63 4.36 2jvhA1 HIS 247 HB2 0.01 -0.05 -0.08 -0.04 3.26 3.10 2jvhA1 HIS 247 HB3 0.01 0.07 -0.11 -0.04 3.20 3.13 2jvhA1 HIS 247 HD2 0.01 0.04 0.01 -0.04 6.97 7.00 2jvhA1 HIS 247 HE1 0.00 0.00 -0.02 -0.04 7.75 7.70 2jvhA1 LEU 248 H 0.09 0.41 -0.26 -0.55 8.37 8.07 2jvhA1 LEU 248 HA 0.02 -0.01 0.46 -0.75 4.35 4.06 2jvhA1 LEU 248 HB2 0.02 0.40 0.32 -0.04 1.64 2.34 2jvhA1 LEU 248 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 2jvhA1 LEU 248 HG 0.00 -0.10 0.08 -0.04 1.64 1.58 2jvhA1 LEU 248 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 2jvhA1 LEU 248 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 2jvhA1 GLN 249 H 0.04 0.44 -0.25 -0.55 8.47 8.14 2jvhA1 GLN 249 HA 0.01 0.01 0.32 -0.75 4.36 3.95 2jvhA1 GLN 249 HB2 0.02 -0.03 0.08 -0.04 2.15 2.18 2jvhA1 GLN 249 HB3 0.03 0.24 0.13 -0.04 2.02 2.39 2jvhA1 GLN 249 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.35 2jvhA1 GLN 249 HG3 0.01 -0.03 -0.21 -0.04 2.39 2.12 2jvhA1 GLN 249 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 2jvhA1 GLN 249 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 2jvhA1 LYS 250 H 0.03 0.39 -0.34 -0.55 8.42 7.94 2jvhA1 LYS 250 HA 0.01 0.01 0.45 -0.75 4.32 4.03 2jvhA1 LYS 250 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 2jvhA1 LYS 250 HB3 -0.02 0.15 0.10 -0.04 1.79 1.97 2jvhA1 LYS 250 HG2 -0.02 -0.04 -0.09 -0.04 1.46 1.28 2jvhA1 LYS 250 HG3 -0.00 -0.03 0.07 -0.04 1.46 1.46 2jvhA1 LYS 250 HD2 0.00 -0.00 0.01 -0.04 1.69 1.67 2jvhA1 LYS 250 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 2jvhA1 LYS 250 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2jvhA1 LYS 250 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 2jvhA1 GLN 251 H -0.01 0.34 -0.16 -0.55 8.47 8.10 2jvhA1 GLN 251 HA -0.02 -0.02 0.44 -0.75 4.36 4.01 2jvhA1 GLN 251 HB2 -0.02 -0.00 0.14 -0.04 2.15 2.23 2jvhA1 GLN 251 HB3 -0.00 0.10 0.20 -0.04 2.02 2.28 2jvhA1 GLN 251 HG2 -0.01 -0.02 -0.12 -0.04 2.40 2.22 2jvhA1 GLN 251 HG3 -0.01 -0.04 0.09 -0.04 2.39 2.38 2jvhA1 GLN 251 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 2jvhA1 GLN 251 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 2jvhA1 LEU 252 H -0.00 0.63 -0.24 -0.55 8.37 8.21 2jvhA1 LEU 252 HA -0.00 0.00 0.44 -0.75 4.35 4.03 2jvhA1 LEU 252 HB2 0.00 0.25 0.17 -0.04 1.64 2.03 2jvhA1 LEU 252 HB3 -0.00 -0.04 -0.00 -0.04 1.64 1.55 2jvhA1 LEU 252 HG -0.00 -0.02 -0.00 -0.04 1.64 1.57 2jvhA1 LEU 252 HD13 -0.00 -0.02 -0.17 -0.04 0.93 0.70 2jvhA1 LEU 252 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.82 2jvhA1 ASP 253 H -0.00 0.41 -0.14 -0.55 8.40 8.12 2jvhA1 ASP 253 HA -0.00 0.01 0.42 -0.75 4.63 4.30 2jvhA1 ASP 253 HB2 -0.00 0.20 0.23 -0.04 2.71 3.10 2jvhA1 ASP 253 HB3 -0.00 -0.04 0.03 -0.04 2.70 2.65 2jvhA1 ALA 254 H -0.01 0.44 -0.24 -0.55 8.40 8.05 2jvhA1 ALA 254 HA -0.01 0.03 0.50 -0.75 4.34 4.10 2jvhA1 ALA 254 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2jvhA1 LEU 255 H -0.01 0.76 -0.00 -0.55 8.37 8.58 2jvhA1 LEU 255 HA -0.00 -0.01 0.43 -0.75 4.35 4.01 2jvhA1 LEU 255 HB2 -0.00 0.10 0.11 -0.04 1.64 1.81 2jvhA1 LEU 255 HB3 -0.00 0.05 0.11 -0.04 1.64 1.75 2jvhA1 LEU 255 HG -0.00 -0.05 0.04 -0.04 1.64 1.59 2jvhA1 LEU 255 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 2jvhA1 LEU 255 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2jvhA1 VAL 256 H -0.00 0.63 -0.18 -0.55 8.24 8.14 2jvhA1 VAL 256 HA -0.00 0.01 0.44 -0.75 4.13 3.82 2jvhA1 VAL 256 HB -0.00 0.17 0.15 -0.04 2.12 2.39 2jvhA1 VAL 256 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 2jvhA1 VAL 256 HG23 -0.00 0.04 0.03 -0.04 0.95 0.98 2jvhA1 ALA 257 H -0.00 0.40 -0.22 -0.55 8.40 8.03 2jvhA1 ALA 257 HA -0.00 0.01 0.39 -0.75 4.34 3.99 2jvhA1 ALA 257 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 2jvhA1 GLN 258 H -0.00 0.45 -0.28 -0.55 8.47 8.09 2jvhA1 GLN 258 HA -0.00 0.04 0.42 -0.75 4.36 4.07 2jvhA1 GLN 258 HB2 -0.00 0.09 0.14 -0.04 2.15 2.34 2jvhA1 GLN 258 HB3 -0.00 -0.04 0.05 -0.04 2.02 1.98 2jvhA1 GLN 258 HG2 -0.00 -0.05 0.04 -0.04 2.40 2.35 2jvhA1 GLN 258 HG3 -0.00 0.23 0.14 -0.04 2.39 2.71 2jvhA1 GLN 258 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 2jvhA1 GLN 258 HE22 -0.00 0.01 -0.10 -0.04 7.69 7.56 2jvhA1 LYS 259 H -0.00 0.43 -0.11 -0.55 8.42 8.19 2jvhA1 LYS 259 HA -0.00 0.03 0.48 -0.75 4.32 4.08 2jvhA1 LYS 259 HB2 -0.00 0.13 0.15 -0.04 1.87 2.11 2jvhA1 LYS 259 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.75 2jvhA1 LYS 259 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 2jvhA1 LYS 259 HG3 -0.00 0.09 0.08 -0.04 1.46 1.58 2jvhA1 LYS 259 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2jvhA1 LYS 259 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.61 2jvhA1 LYS 259 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.96 2jvhA1 LYS 259 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 2jvhA1 ASP 260 H -0.00 0.48 -0.25 -0.55 8.40 8.08 2jvhA1 ASP 260 HA -0.00 0.01 0.41 -0.75 4.63 4.29 2jvhA1 ASP 260 HB2 -0.00 0.07 0.10 -0.04 2.71 2.84 2jvhA1 ASP 260 HB3 -0.00 0.12 0.07 -0.04 2.70 2.85 2jvhA1 ALA 261 H -0.00 0.31 -0.68 -0.55 8.40 7.48 2jvhA1 ALA 261 HA -0.00 0.04 0.69 -0.75 4.34 4.32 2jvhA1 ALA 261 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 2jvhA1 GLU 262 H -0.00 0.30 -0.09 -0.55 8.60 8.26 2jvhA1 GLU 262 HA -0.00 0.06 0.47 -0.75 4.29 4.07 2jvhA1 GLU 262 HB2 -0.00 0.13 0.20 -0.04 2.09 2.38 2jvhA1 GLU 262 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 2jvhA1 GLU 262 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.30 2jvhA1 GLU 262 HG3 -0.00 0.20 0.05 -0.04 2.34 2.54 2jvhA1 LYS 263 H -0.00 0.26 -0.34 -0.55 8.42 7.79 2jvhA1 LYS 263 HA -0.00 -0.00 0.35 -0.75 4.32 3.91 2jvhA1 LYS 263 HB2 -0.00 0.03 0.08 -0.04 1.87 1.95 2jvhA1 LYS 263 HB3 -0.00 0.08 -0.02 -0.04 1.79 1.81 2jvhA1 LYS 263 HG2 -0.00 -0.03 -0.03 -0.04 1.46 1.36 2jvhA1 LYS 263 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 2jvhA1 LYS 263 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2jvhA1 LYS 263 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2jvhA1 LYS 263 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2jvhA1 LYS 263 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2jvhA1 LYS 264 H -0.00 0.19 -0.52 -0.55 8.42 7.54 2jvhA1 LYS 264 HA -0.00 0.06 0.73 -0.75 4.32 4.35 2jvhA1 LYS 264 HB2 -0.00 0.03 0.05 -0.04 1.87 1.90 2jvhA1 LYS 264 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 2jvhA1 LYS 264 HG2 -0.00 -0.07 -0.09 -0.04 1.46 1.26 2jvhA1 LYS 264 HG3 -0.00 0.02 -0.00 -0.04 1.46 1.43 2jvhA1 LYS 264 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 2jvhA1 LYS 264 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.58 2jvhA1 LYS 264 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.87 2jvhA1 LYS 264 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 2jvhA1 VAL 265 H -0.00 0.14 0.06 -0.55 8.24 7.88 2jvhA1 VAL 265 HA -0.00 0.21 0.87 -0.75 4.13 4.46 2jvhA1 VAL 265 HB -0.00 -0.04 0.12 -0.04 2.12 2.16 2jvhA1 VAL 265 HG13 -0.00 0.03 -0.06 -0.04 0.97 0.90 2jvhA1 VAL 265 HG23 -0.00 0.02 0.08 -0.04 0.95 1.01 2jvhA1 ALA 266 H -0.00 0.32 -0.10 -0.55 8.40 8.07 2jvhA1 ALA 266 HA -0.00 0.04 0.14 -0.75 4.34 3.76 2jvhA1 ALA 266 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44