============================================================================= 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 21 0.840 10.547 -0.779 1.637 -99.200 -91.000 TYR 28 0.840 6.250 -4.574 10.054 -99.200 -91.000 PHE 29 1.000 7.790 -9.540 11.201 -99.200 -91.000 PHE 42 1.000 11.368 4.792 2.083 -99.200 -91.000 PHE 47 1.000 7.088 16.202 2.047 -99.200 -91.000 PHE 48 1.000 15.007 18.005 1.889 -99.200 -91.000 HIS 60 0.900 6.980 -4.555 -1.036 -99.200 -91.000 PHE 67 1.000 13.434 -10.199 2.355 -99.200 -91.000 TYR 84 0.840 9.502 -9.432 3.058 -99.200 -91.000 HIS 94 0.900 5.275 7.217 9.323 -99.200 -91.000 TYR 99 0.840 4.414 12.962 0.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1suyB1 ALA 201 HA -0.01 -0.06 0.19 -0.75 4.34 3.71 1suyB1 ALA 201 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.41 1suyB1 MET 202 H -0.01 0.12 0.08 -0.55 8.47 8.11 1suyB1 MET 202 HA -0.01 0.04 0.34 -0.75 4.52 4.14 1suyB1 MET 202 HB2 -0.01 0.03 0.07 -0.04 2.15 2.19 1suyB1 MET 202 HB3 -0.02 0.06 0.16 -0.04 2.03 2.19 1suyB1 MET 202 HG2 -0.00 -0.31 -0.18 -0.04 2.63 2.11 1suyB1 MET 202 HG3 -0.01 0.15 0.19 -0.04 2.56 2.86 1suyB1 MET 202 HE3 -0.00 0.00 -0.33 -0.04 2.10 1.73 1suyB1 ALA 203 H -0.00 0.12 0.15 -0.55 8.40 8.13 1suyB1 ALA 203 HA 0.00 0.08 0.41 -0.75 4.34 4.09 1suyB1 ALA 203 HB3 0.01 0.01 0.18 -0.04 1.41 1.57 1suyB1 ARG 204 H 0.00 0.26 0.37 -0.55 8.46 8.54 1suyB1 ARG 204 HA 0.00 -0.02 0.30 -0.75 4.34 3.87 1suyB1 ARG 204 HB2 0.01 -0.03 0.19 -0.04 1.90 2.03 1suyB1 ARG 204 HB3 0.01 -0.04 0.10 -0.04 1.80 1.83 1suyB1 ARG 204 HG2 0.01 0.40 -1.43 -0.04 1.67 0.60 1suyB1 ARG 204 HG3 0.01 0.00 -0.16 -0.04 1.67 1.48 1suyB1 ARG 204 HD2 0.01 0.07 0.02 -0.04 3.22 3.28 1suyB1 ARG 204 HD3 0.01 -0.00 -0.12 -0.04 3.22 3.07 1suyB1 MET 205 H 0.00 0.44 -1.13 -0.55 8.47 7.24 1suyB1 MET 205 HA 0.01 0.06 0.51 -0.75 4.52 4.34 1suyB1 MET 205 HB2 -0.01 -0.16 -0.03 -0.04 2.15 1.91 1suyB1 MET 205 HB3 -0.01 0.00 0.03 -0.04 2.03 2.01 1suyB1 MET 205 HG2 0.01 -0.01 -0.05 -0.04 2.63 2.55 1suyB1 MET 205 HG3 0.01 0.11 -0.15 -0.04 2.56 2.49 1suyB1 MET 205 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.04 1suyB1 SER 206 H 0.00 0.27 0.19 -0.55 8.46 8.39 1suyB1 SER 206 HA -0.00 0.23 0.60 -0.75 4.49 4.56 1suyB1 SER 206 HB2 0.00 -0.27 0.10 -0.04 3.95 3.74 1suyB1 SER 206 HB3 0.00 0.09 0.10 -0.04 3.93 4.08 1suyB1 PRO 207 HA -0.01 0.14 0.40 -0.51 4.44 4.47 1suyB1 PRO 207 HB2 -0.00 0.03 0.03 -0.04 2.28 2.30 1suyB1 PRO 207 HB3 -0.01 0.09 0.13 -0.04 2.02 2.18 1suyB1 PRO 207 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 1suyB1 PRO 207 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 1suyB1 PRO 207 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 1suyB1 PRO 207 HD3 -0.00 0.23 0.22 -0.04 3.65 4.06 1suyB1 ALA 208 H 0.00 0.09 -0.45 -0.55 8.40 7.49 1suyB1 ALA 208 HA 0.00 0.13 0.49 -0.75 4.34 4.21 1suyB1 ALA 208 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1suyB1 ASP 209 H 0.01 0.15 -0.06 -0.55 8.40 7.96 1suyB1 ASP 209 HA 0.01 0.05 0.35 -0.75 4.63 4.29 1suyB1 ASP 209 HB2 0.01 0.12 0.11 -0.04 2.71 2.91 1suyB1 ASP 209 HB3 0.02 0.05 0.01 -0.04 2.70 2.75 1suyB1 LYS 210 H 0.00 0.26 -0.45 -0.55 8.42 7.68 1suyB1 LYS 210 HA 0.00 0.08 0.38 -0.75 4.32 4.04 1suyB1 LYS 210 HB2 -0.01 0.06 0.05 -0.04 1.87 1.93 1suyB1 LYS 210 HB3 -0.01 0.11 0.07 -0.04 1.79 1.92 1suyB1 LYS 210 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.39 1suyB1 LYS 210 HG3 -0.01 -0.09 -0.08 -0.04 1.46 1.24 1suyB1 LYS 210 HD2 -0.02 0.00 0.05 -0.04 1.69 1.68 1suyB1 LYS 210 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1suyB1 LYS 210 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 1suyB1 LYS 210 HE3 -0.03 -0.08 0.00 -0.04 2.99 2.84 1suyB1 ARG 211 H 0.00 0.38 -0.19 -0.55 8.46 8.10 1suyB1 ARG 211 HA 0.00 -0.01 0.45 -0.75 4.34 4.03 1suyB1 ARG 211 HB2 0.00 0.01 0.16 -0.04 1.90 2.04 1suyB1 ARG 211 HB3 0.00 0.10 0.28 -0.04 1.80 2.14 1suyB1 ARG 211 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.62 1suyB1 ARG 211 HG3 0.01 0.00 -0.30 -0.04 1.67 1.33 1suyB1 ARG 211 HD2 0.01 -0.15 0.13 -0.04 3.22 3.17 1suyB1 ARG 211 HD3 0.00 0.01 0.09 -0.04 3.22 3.29 1suyB1 LYS 212 H 0.01 0.81 -0.16 -0.55 8.42 8.52 1suyB1 LYS 212 HA 0.01 -0.01 0.38 -0.75 4.32 3.96 1suyB1 LYS 212 HB2 0.01 -0.05 0.03 -0.04 1.87 1.82 1suyB1 LYS 212 HB3 0.01 0.23 0.21 -0.04 1.79 2.20 1suyB1 LYS 212 HG2 0.02 -0.04 -0.25 -0.04 1.46 1.15 1suyB1 LYS 212 HG3 0.01 -0.03 0.00 -0.04 1.46 1.41 1suyB1 LYS 212 HD2 0.02 0.04 -0.05 -0.04 1.69 1.66 1suyB1 LYS 212 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1suyB1 LYS 212 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1suyB1 LYS 212 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 1suyB1 LEU 213 H 0.01 0.67 -0.15 -0.55 8.37 8.35 1suyB1 LEU 213 HA 0.02 -0.01 0.41 -0.75 4.35 4.00 1suyB1 LEU 213 HB2 0.01 0.17 0.28 -0.04 1.64 2.06 1suyB1 LEU 213 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.56 1suyB1 LEU 213 HG 0.04 0.02 0.01 -0.04 1.64 1.68 1suyB1 LEU 213 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1suyB1 LEU 213 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.84 1suyB1 LEU 214 H 0.01 0.72 -0.07 -0.55 8.37 8.48 1suyB1 LEU 214 HA 0.02 -0.03 0.39 -0.75 4.35 3.97 1suyB1 LEU 214 HB2 0.01 0.17 0.25 -0.04 1.64 2.03 1suyB1 LEU 214 HB3 0.02 -0.07 0.04 -0.04 1.64 1.58 1suyB1 LEU 214 HG -0.00 0.33 0.06 -0.04 1.64 1.98 1suyB1 LEU 214 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1suyB1 LEU 214 HD23 0.00 -0.02 0.01 -0.04 0.89 0.83 1suyB1 ASP 215 H 0.02 0.91 -0.13 -0.55 8.40 8.65 1suyB1 ASP 215 HA 0.03 -0.03 0.40 -0.75 4.63 4.28 1suyB1 ASP 215 HB2 0.02 0.20 0.25 -0.04 2.71 3.13 1suyB1 ASP 215 HB3 0.02 -0.07 0.03 -0.04 2.70 2.64 1suyB1 GLU 216 H 0.03 0.62 -0.23 -0.55 8.60 8.48 1suyB1 GLU 216 HA 0.06 0.02 0.59 -0.75 4.29 4.20 1suyB1 GLU 216 HB2 0.03 0.12 0.22 -0.04 2.09 2.42 1suyB1 GLU 216 HB3 0.05 -0.07 0.03 -0.04 1.99 1.95 1suyB1 GLU 216 HG2 0.03 -0.06 0.01 -0.04 2.34 2.28 1suyB1 GLU 216 HG3 0.03 0.11 0.02 -0.04 2.34 2.45 1suyB1 LEU 217 H 0.05 1.22 0.19 -0.55 8.37 9.29 1suyB1 LEU 217 HA 0.21 -0.03 0.39 -0.75 4.35 4.17 1suyB1 LEU 217 HB2 0.08 0.05 0.10 -0.04 1.64 1.83 1suyB1 LEU 217 HB3 0.05 -0.07 0.02 -0.04 1.64 1.60 1suyB1 LEU 217 HG -0.02 0.52 0.04 -0.04 1.64 2.14 1suyB1 LEU 217 HD13 -0.11 -0.02 -0.18 -0.04 0.93 0.57 1suyB1 LEU 217 HD23 -0.30 -0.03 -0.05 -0.04 0.89 0.47 1suyB1 ARG 218 H 0.11 0.70 -0.34 -0.55 8.46 8.38 1suyB1 ARG 218 HA 0.13 -0.01 0.38 -0.75 4.34 4.09 1suyB1 ARG 218 HB2 0.06 0.30 0.16 -0.04 1.90 2.37 1suyB1 ARG 218 HB3 0.06 0.07 0.11 -0.04 1.80 2.00 1suyB1 ARG 218 HG2 0.04 -0.04 -0.05 -0.04 1.67 1.58 1suyB1 ARG 218 HG3 0.03 -0.05 0.04 -0.04 1.67 1.64 1suyB1 ARG 218 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.15 1suyB1 ARG 218 HD3 0.02 0.03 -0.00 -0.04 3.22 3.22 1suyB1 SER 219 H 0.09 0.46 -0.12 -0.55 8.46 8.35 1suyB1 SER 219 HA 0.08 0.02 0.46 -0.75 4.49 4.29 1suyB1 SER 219 HB2 0.06 0.21 0.24 -0.04 3.95 4.42 1suyB1 SER 219 HB3 0.07 0.01 0.04 -0.04 3.93 4.01 1suyB1 ILE 220 H 0.15 1.07 -0.01 -0.55 8.25 8.91 1suyB1 ILE 220 HA 0.11 -0.03 0.38 -0.75 4.18 3.89 1suyB1 ILE 220 HB 0.33 0.02 0.14 -0.04 1.89 2.34 1suyB1 ILE 220 HG12 0.10 -0.08 -0.00 -0.04 1.49 1.47 1suyB1 ILE 220 HG13 0.11 0.27 0.08 -0.04 1.21 1.63 1suyB1 ILE 220 HG23 0.23 -0.03 -0.10 -0.04 0.93 0.98 1suyB1 ILE 220 HD13 0.09 -0.03 -0.19 -0.04 0.88 0.71 1suyB1 TYR 221 H 0.37 0.84 -0.13 -0.55 8.29 8.81 1suyB1 TYR 221 HA -0.19 -0.04 0.35 -0.75 4.56 3.93 1suyB1 TYR 221 HB2 -0.05 0.07 0.14 -0.04 3.06 3.18 1suyB1 TYR 221 HB3 0.02 0.11 0.16 -0.04 2.98 3.22 1suyB1 TYR 221 HD2 -0.59 0.01 -0.12 -0.04 7.15 6.41 1suyB1 TYR 221 HE2 -0.11 -0.01 -0.03 -0.04 6.85 6.66 1suyB1 ARG 222 H 0.21 0.58 -0.24 -0.55 8.46 8.46 1suyB1 ARG 222 HA 0.10 -0.04 0.37 -0.75 4.34 4.02 1suyB1 ARG 222 HB2 0.10 0.09 0.17 -0.04 1.90 2.22 1suyB1 ARG 222 HB3 0.08 0.16 0.25 -0.04 1.80 2.26 1suyB1 ARG 222 HG2 0.09 -0.04 -0.20 -0.04 1.67 1.47 1suyB1 ARG 222 HG3 0.10 -0.05 0.05 -0.04 1.67 1.72 1suyB1 ARG 222 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1suyB1 ARG 222 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 1suyB1 THR 223 H 0.06 0.95 -0.06 -0.55 8.28 8.68 1suyB1 THR 223 HA 0.04 -0.05 0.40 -0.75 4.39 4.02 1suyB1 THR 223 HB 0.05 0.16 0.18 -0.04 4.32 4.67 1suyB1 THR 223 HG23 0.03 -0.04 -0.09 -0.04 1.22 1.07 1suyB1 ILE 224 H -0.05 0.73 -0.22 -0.55 8.25 8.16 1suyB1 ILE 224 HA -0.04 -0.10 0.35 -0.75 4.18 3.64 1suyB1 ILE 224 HB -0.37 0.31 0.16 -0.04 1.89 1.95 1suyB1 ILE 224 HG12 -0.02 -0.23 -0.25 -0.04 1.49 0.96 1suyB1 ILE 224 HG13 -0.02 0.32 -0.00 -0.04 1.21 1.47 1suyB1 ILE 224 HG23 -0.11 -0.03 -0.10 -0.04 0.93 0.65 1suyB1 ILE 224 HD13 -0.14 -0.03 -0.19 -0.04 0.88 0.47 1suyB1 VAL 225 H -0.15 0.51 -0.26 -0.55 8.24 7.79 1suyB1 VAL 225 HA -0.12 0.00 0.44 -0.75 4.13 3.70 1suyB1 VAL 225 HB 0.01 0.23 0.21 -0.04 2.12 2.54 1suyB1 VAL 225 HG13 0.10 -0.04 -0.09 -0.04 0.97 0.90 1suyB1 VAL 225 HG23 -0.20 -0.03 -0.01 -0.04 0.95 0.67 1suyB1 LEU 226 H 0.04 0.55 0.02 -0.55 8.37 8.43 1suyB1 LEU 226 HA 0.09 0.02 0.40 -0.75 4.35 4.11 1suyB1 LEU 226 HB2 0.05 0.07 0.12 -0.04 1.64 1.84 1suyB1 LEU 226 HB3 0.08 -0.04 0.05 -0.04 1.64 1.69 1suyB1 LEU 226 HG 0.10 0.31 0.09 -0.04 1.64 2.10 1suyB1 LEU 226 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.90 1suyB1 LEU 226 HD23 0.19 -0.02 -0.01 -0.04 0.89 1.01 1suyB1 GLU 227 H 0.01 0.64 -0.24 -0.55 8.60 8.46 1suyB1 GLU 227 HA 0.02 0.05 0.63 -0.75 4.29 4.24 1suyB1 GLU 227 HB2 -0.01 0.12 0.03 -0.04 2.09 2.18 1suyB1 GLU 227 HB3 -0.02 -0.14 0.07 -0.04 1.99 1.86 1suyB1 GLU 227 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.23 1suyB1 GLU 227 HG3 0.02 0.19 0.01 -0.04 2.34 2.52 1suyB1 TYR 228 H 0.00 0.33 -0.50 -0.55 8.29 7.56 1suyB1 TYR 228 HA -0.24 -0.03 0.41 -0.75 4.56 3.94 1suyB1 TYR 228 HB2 -0.32 0.08 0.28 -0.04 3.06 3.05 1suyB1 TYR 228 HB3 -0.84 0.01 0.07 -0.04 2.98 2.18 1suyB1 TYR 228 HD2 -0.96 0.01 -0.07 -0.04 7.15 6.09 1suyB1 TYR 228 HE2 -0.16 -0.02 -0.04 -0.04 6.85 6.59 1suyB1 PHE 229 H -0.02 0.21 -0.52 -0.55 8.34 7.45 1suyB1 PHE 229 HA -0.05 0.19 0.80 -0.75 4.62 4.81 1suyB1 PHE 229 HB2 0.02 0.05 0.03 -0.04 3.15 3.21 1suyB1 PHE 229 HB3 -0.00 -0.03 0.15 -0.04 3.06 3.14 1suyB1 PHE 229 HD2 0.01 0.06 0.00 -0.04 7.28 7.31 1suyB1 PHE 229 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.31 1suyB1 PHE 229 HZ -0.03 -0.09 0.01 -0.04 7.32 7.16 1suyB1 ASN 230 H -0.02 0.67 -0.37 -0.55 8.53 8.26 1suyB1 ASN 230 HA 0.04 -0.01 0.46 -0.75 4.76 4.50 1suyB1 ASN 230 HB2 0.00 -0.31 0.24 -0.04 2.88 2.77 1suyB1 ASN 230 HB3 -0.00 0.01 0.31 -0.04 2.79 3.07 1suyB1 ASN 230 HD21 -0.10 -0.13 0.11 -0.04 7.03 6.87 1suyB1 ASN 230 HD22 -0.09 1.32 0.30 -0.04 7.74 9.23 1suyB1 THR 231 H 0.02 0.04 0.25 -0.55 8.28 8.04 1suyB1 THR 231 HA 0.00 0.25 0.70 -0.75 4.39 4.59 1suyB1 THR 231 HB 0.00 0.03 0.11 -0.04 4.32 4.42 1suyB1 THR 231 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 1suyB1 ASP 232 H -0.00 -0.21 0.11 -0.55 8.40 7.75 1suyB1 ASP 232 HA -0.01 0.26 0.75 -0.75 4.63 4.87 1suyB1 ASP 232 HB2 -0.00 -0.05 -0.01 -0.04 2.71 2.61 1suyB1 ASP 232 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 1suyB1 ALA 233 H -0.01 -0.21 0.07 -0.55 8.40 7.70 1suyB1 ALA 233 HA -0.01 0.06 0.45 -0.75 4.34 4.09 1suyB1 ALA 233 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1suyB1 LYS 234 H -0.02 0.17 0.14 -0.55 8.42 8.16 1suyB1 LYS 234 HA -0.04 0.21 0.55 -0.75 4.32 4.29 1suyB1 LYS 234 HB2 -0.01 -0.01 0.23 -0.04 1.87 2.04 1suyB1 LYS 234 HB3 -0.02 -0.07 0.18 -0.04 1.79 1.84 1suyB1 LYS 234 HG2 -0.03 0.08 -0.00 -0.04 1.46 1.47 1suyB1 LYS 234 HG3 -0.02 0.10 0.10 -0.04 1.46 1.60 1suyB1 LYS 234 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.64 1suyB1 LYS 234 HD3 -0.02 0.02 0.02 -0.04 1.68 1.67 1suyB1 LYS 234 HE2 -0.01 0.07 0.04 -0.04 2.99 3.04 1suyB1 LYS 234 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1suyB1 VAL 235 H -0.06 0.71 -0.04 -0.55 8.24 8.29 1suyB1 VAL 235 HA -0.03 0.02 0.24 -0.75 4.13 3.60 1suyB1 VAL 235 HB -0.12 0.01 -0.04 -0.04 2.12 1.93 1suyB1 VAL 235 HG13 -0.04 -0.02 -0.02 -0.04 0.97 0.85 1suyB1 VAL 235 HG23 -0.14 0.03 -0.02 -0.04 0.95 0.78 1suyB1 ASN 236 H -0.06 0.10 -0.72 -0.55 8.53 7.31 1suyB1 ASN 236 HA -0.06 0.05 0.33 -0.75 4.76 4.33 1suyB1 ASN 236 HB2 -0.07 0.06 0.05 -0.04 2.88 2.87 1suyB1 ASN 236 HB3 -0.03 0.01 0.02 -0.04 2.79 2.75 1suyB1 ASN 236 HD21 -0.05 0.03 -0.02 -0.04 7.03 6.95 1suyB1 ASN 236 HD22 -0.00 0.03 -0.03 -0.04 7.74 7.69 1suyB1 GLU 237 H -0.01 0.89 -0.09 -0.55 8.60 8.85 1suyB1 GLU 237 HA 0.02 0.05 0.41 -0.75 4.29 4.02 1suyB1 GLU 237 HB2 0.01 0.05 0.07 -0.04 2.09 2.17 1suyB1 GLU 237 HB3 0.02 -0.01 0.02 -0.04 1.99 1.97 1suyB1 GLU 237 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1suyB1 GLU 237 HG3 -0.00 -0.02 0.11 -0.04 2.34 2.39 1suyB1 ARG 238 H 0.01 0.28 -0.28 -0.55 8.46 7.92 1suyB1 ARG 238 HA 0.06 0.05 0.47 -0.75 4.34 4.16 1suyB1 ARG 238 HB2 0.00 0.13 0.16 -0.04 1.90 2.15 1suyB1 ARG 238 HB3 0.03 0.03 0.00 -0.04 1.80 1.82 1suyB1 ARG 238 HG2 0.01 -0.07 -0.05 -0.04 1.67 1.52 1suyB1 ARG 238 HG3 0.00 0.03 -0.11 -0.04 1.67 1.54 1suyB1 ARG 238 HD2 0.03 0.03 -0.09 -0.04 3.22 3.15 1suyB1 ARG 238 HD3 0.04 -0.02 -0.11 -0.04 3.22 3.09 1suyB1 ILE 239 H 0.04 0.77 0.06 -0.55 8.25 8.56 1suyB1 ILE 239 HA 0.14 0.03 0.43 -0.75 4.18 4.03 1suyB1 ILE 239 HB 0.02 0.04 0.09 -0.04 1.89 2.00 1suyB1 ILE 239 HG12 -0.00 0.00 -0.02 -0.04 1.49 1.43 1suyB1 ILE 239 HG13 -0.00 0.06 0.01 -0.04 1.21 1.24 1suyB1 ILE 239 HG23 0.21 -0.01 -0.02 -0.04 0.93 1.07 1suyB1 ILE 239 HD13 -0.07 -0.03 -0.21 -0.04 0.88 0.53 1suyB1 ASP 240 H 0.10 0.85 -0.14 -0.55 8.40 8.67 1suyB1 ASP 240 HA 0.17 0.02 0.44 -0.75 4.63 4.51 1suyB1 ASP 240 HB2 0.10 0.04 0.08 -0.04 2.71 2.88 1suyB1 ASP 240 HB3 0.06 0.02 0.12 -0.04 2.70 2.86 1suyB1 GLU 241 H 0.09 0.48 -0.30 -0.55 8.60 8.32 1suyB1 GLU 241 HA 0.04 0.02 0.43 -0.75 4.29 4.03 1suyB1 GLU 241 HB2 0.06 0.20 0.20 -0.04 2.09 2.51 1suyB1 GLU 241 HB3 0.11 0.04 0.17 -0.04 1.99 2.26 1suyB1 GLU 241 HG2 0.05 -0.02 -0.01 -0.04 2.34 2.31 1suyB1 GLU 241 HG3 0.05 -0.05 -0.11 -0.04 2.34 2.19 1suyB1 PHE 242 H 0.25 0.69 -0.10 -0.55 8.34 8.63 1suyB1 PHE 242 HA 0.08 -0.01 0.39 -0.75 4.62 4.33 1suyB1 PHE 242 HB2 0.10 0.03 0.04 -0.04 3.15 3.28 1suyB1 PHE 242 HB3 0.11 0.05 0.12 -0.04 3.06 3.31 1suyB1 PHE 242 HD2 0.15 0.02 -0.14 -0.04 7.28 7.27 1suyB1 PHE 242 HE2 0.13 0.02 -0.08 -0.04 7.38 7.41 1suyB1 PHE 242 HZ 0.06 -0.05 -0.08 -0.04 7.32 7.20 1suyB1 VAL 243 H 0.29 0.68 -0.16 -0.55 8.24 8.50 1suyB1 VAL 243 HA 0.16 -0.04 0.37 -0.75 4.13 3.88 1suyB1 VAL 243 HB 0.04 0.05 0.21 -0.04 2.12 2.39 1suyB1 VAL 243 HG13 -0.23 -0.03 -0.17 -0.04 0.97 0.51 1suyB1 VAL 243 HG23 0.19 -0.05 -0.02 -0.04 0.95 1.03 1suyB1 SER 244 H 0.03 0.69 -0.14 -0.55 8.46 8.50 1suyB1 SER 244 HA -0.02 0.01 0.40 -0.75 4.49 4.12 1suyB1 SER 244 HB2 -0.00 0.07 0.20 -0.04 3.95 4.18 1suyB1 SER 244 HB3 -0.03 -0.07 0.02 -0.04 3.93 3.82 1suyB1 LYS 245 H -0.01 0.62 -0.11 -0.55 8.42 8.36 1suyB1 LYS 245 HA 0.08 -0.00 0.44 -0.75 4.32 4.08 1suyB1 LYS 245 HB2 -0.10 0.12 0.16 -0.04 1.87 2.00 1suyB1 LYS 245 HB3 -0.04 -0.07 -0.01 -0.04 1.79 1.63 1suyB1 LYS 245 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.39 1suyB1 LYS 245 HG3 -0.01 0.16 0.09 -0.04 1.46 1.66 1suyB1 LYS 245 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.60 1suyB1 LYS 245 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 1suyB1 LYS 245 HE2 0.01 0.13 -0.14 -0.04 2.99 2.96 1suyB1 LYS 245 HE3 0.02 -0.06 -0.10 -0.04 2.99 2.81 1suyB1 ALA 246 H -0.20 0.81 -0.10 -0.55 8.40 8.37 1suyB1 ALA 246 HA -0.17 -0.07 0.32 -0.75 4.34 3.66 1suyB1 ALA 246 HB3 -0.25 0.00 0.05 -0.04 1.41 1.17 1suyB1 PHE 247 H 0.11 0.60 -0.21 -0.55 8.34 8.28 1suyB1 PHE 247 HA 0.05 0.04 0.42 -0.75 4.62 4.37 1suyB1 PHE 247 HB2 -0.35 0.00 0.11 -0.04 3.15 2.87 1suyB1 PHE 247 HB3 -0.08 0.06 0.20 -0.04 3.06 3.20 1suyB1 PHE 247 HD2 -0.73 -0.00 -0.18 -0.04 7.28 6.32 1suyB1 PHE 247 HE2 0.13 -0.01 -0.03 -0.04 7.38 7.42 1suyB1 PHE 247 HZ 0.08 0.05 0.01 -0.04 7.32 7.42 1suyB1 PHE 248 H 0.39 0.64 0.08 -0.55 8.34 8.90 1suyB1 PHE 248 HA 0.16 0.02 0.43 -0.75 4.62 4.48 1suyB1 PHE 248 HB2 0.10 0.05 0.16 -0.04 3.15 3.42 1suyB1 PHE 248 HB3 0.04 -0.02 0.15 -0.04 3.06 3.18 1suyB1 PHE 248 HD2 0.06 0.01 -0.07 -0.04 7.28 7.24 1suyB1 PHE 248 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 1suyB1 PHE 248 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.27 1suyB1 ALA 249 H 0.14 0.96 -0.10 -0.55 8.40 8.85 1suyB1 ALA 249 HA -0.04 0.00 0.42 -0.75 4.34 3.97 1suyB1 ALA 249 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 1suyB1 ASP 250 H -0.15 0.36 -1.20 -0.55 8.40 6.86 1suyB1 ASP 250 HA -0.17 0.10 0.31 -0.75 4.63 4.11 1suyB1 ASP 250 HB2 -0.18 0.04 -0.01 -0.04 2.71 2.52 1suyB1 ASP 250 HB3 -0.11 0.02 -0.05 -0.04 2.70 2.52 1suyB1 ILE 251 H -0.03 0.73 -0.26 -0.55 8.25 8.14 1suyB1 ILE 251 HA -0.03 -0.01 0.60 -0.75 4.18 3.99 1suyB1 ILE 251 HB -0.04 0.02 0.13 -0.04 1.89 1.97 1suyB1 ILE 251 HG12 -0.04 0.25 -0.18 -0.04 1.49 1.47 1suyB1 ILE 251 HG13 -0.10 -0.07 -0.08 -0.04 1.21 0.93 1suyB1 ILE 251 HG23 0.01 -0.04 -0.09 -0.04 0.93 0.77 1suyB1 ILE 251 HD13 -0.03 -0.04 -0.02 -0.04 0.88 0.75 1suyB1 SER 252 H -0.01 0.09 0.22 -0.55 8.46 8.21 1suyB1 SER 252 HA -0.03 0.24 0.67 -0.75 4.49 4.62 1suyB1 SER 252 HB2 -0.02 -0.14 0.13 -0.04 3.95 3.89 1suyB1 SER 252 HB3 -0.04 -0.02 0.14 -0.04 3.93 3.97 1suyB1 VAL 253 H 0.00 0.27 0.15 -0.55 8.24 8.12 1suyB1 VAL 253 HA 0.10 0.10 0.33 -0.75 4.13 3.90 1suyB1 VAL 253 HB 0.02 0.01 0.04 -0.04 2.12 2.15 1suyB1 VAL 253 HG13 0.05 -0.01 0.03 -0.04 0.97 1.01 1suyB1 VAL 253 HG23 0.06 0.05 0.06 -0.04 0.95 1.08 1suyB1 SER 254 H 0.00 0.06 -0.52 -0.55 8.46 7.46 1suyB1 SER 254 HA 0.00 0.09 0.33 -0.75 4.49 4.16 1suyB1 SER 254 HB2 -0.01 0.07 0.06 -0.04 3.95 4.04 1suyB1 SER 254 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 1suyB1 GLN 255 H 0.01 0.26 -0.07 -0.55 8.47 8.12 1suyB1 GLN 255 HA 0.00 0.02 0.42 -0.75 4.36 4.04 1suyB1 GLN 255 HB2 0.03 0.12 0.12 -0.04 2.15 2.38 1suyB1 GLN 255 HB3 0.03 0.03 -0.02 -0.04 2.02 2.02 1suyB1 GLN 255 HG2 0.00 -0.00 0.06 -0.04 2.40 2.41 1suyB1 GLN 255 HG3 0.00 -0.04 0.08 -0.04 2.39 2.39 1suyB1 GLN 255 HE21 -0.01 -0.03 0.06 -0.04 6.97 6.95 1suyB1 GLN 255 HE22 -0.01 0.06 0.03 -0.04 7.69 7.73 1suyB1 VAL 256 H 0.06 0.25 -0.34 -0.55 8.24 7.67 1suyB1 VAL 256 HA -0.03 0.03 0.34 -0.75 4.13 3.71 1suyB1 VAL 256 HB 0.08 0.11 0.11 -0.04 2.12 2.37 1suyB1 VAL 256 HG13 0.07 0.00 -0.03 -0.04 0.97 0.97 1suyB1 VAL 256 HG23 0.29 -0.03 -0.09 -0.04 0.95 1.08 1suyB1 LEU 257 H 0.01 0.81 -0.13 -0.55 8.37 8.52 1suyB1 LEU 257 HA -0.02 0.03 0.49 -0.75 4.35 4.09 1suyB1 LEU 257 HB2 0.00 0.06 0.17 -0.04 1.64 1.83 1suyB1 LEU 257 HB3 0.00 -0.06 0.03 -0.04 1.64 1.58 1suyB1 LEU 257 HG 0.01 0.11 0.06 -0.04 1.64 1.78 1suyB1 LEU 257 HD13 0.01 -0.13 -0.55 -0.04 0.93 0.22 1suyB1 LEU 257 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1suyB1 GLU 258 H -0.00 1.08 0.19 -0.55 8.60 9.33 1suyB1 GLU 258 HA 0.01 0.03 0.50 -0.75 4.29 4.07 1suyB1 GLU 258 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.12 1suyB1 GLU 258 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 1suyB1 GLU 258 HG2 0.00 -0.03 0.00 -0.04 2.34 2.28 1suyB1 GLU 258 HG3 0.00 0.20 -0.04 -0.04 2.34 2.46 1suyB1 ILE 259 H -0.04 0.97 0.16 -0.55 8.25 8.79 1suyB1 ILE 259 HA -0.06 -0.04 0.38 -0.75 4.18 3.71 1suyB1 ILE 259 HB -0.17 0.10 0.07 -0.04 1.89 1.85 1suyB1 ILE 259 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.42 1suyB1 ILE 259 HG13 -0.02 0.01 0.15 -0.04 1.21 1.32 1suyB1 ILE 259 HG23 -0.11 -0.02 -0.08 -0.04 0.93 0.68 1suyB1 ILE 259 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.74 1suyB1 HIS 260 H -0.08 0.36 -0.56 -0.55 8.41 7.59 1suyB1 HIS 260 HA -0.17 -0.02 0.38 -0.75 4.63 4.07 1suyB1 HIS 260 HB2 -0.20 0.09 0.17 -0.04 3.26 3.28 1suyB1 HIS 260 HB3 -0.07 0.20 0.20 -0.04 3.20 3.48 1suyB1 HIS 260 HD2 0.03 0.03 -0.20 -0.04 6.97 6.79 1suyB1 HIS 260 HE1 0.19 -0.10 -0.25 -0.04 7.75 7.55 1suyB1 VAL 261 H 0.09 0.47 -0.11 -0.55 8.24 8.15 1suyB1 VAL 261 HA 0.04 -0.02 0.39 -0.75 4.13 3.78 1suyB1 VAL 261 HB 0.01 0.09 0.18 -0.04 2.12 2.37 1suyB1 VAL 261 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.88 1suyB1 VAL 261 HG23 0.10 0.09 0.13 -0.04 0.95 1.23 1suyB1 GLU 262 H -0.04 0.50 -0.13 -0.55 8.60 8.38 1suyB1 GLU 262 HA -0.05 0.01 0.38 -0.75 4.29 3.87 1suyB1 GLU 262 HB2 -0.07 0.11 0.14 -0.04 2.09 2.24 1suyB1 GLU 262 HB3 -0.06 -0.03 0.03 -0.04 1.99 1.89 1suyB1 GLU 262 HG2 -0.03 0.27 0.05 -0.04 2.34 2.59 1suyB1 GLU 262 HG3 -0.03 -0.04 -0.00 -0.04 2.34 2.23 1suyB1 LEU 263 H -0.12 0.55 -0.08 -0.55 8.37 8.17 1suyB1 LEU 263 HA -0.22 0.01 0.44 -0.75 4.35 3.84 1suyB1 LEU 263 HB2 -0.08 0.03 0.13 -0.04 1.64 1.69 1suyB1 LEU 263 HB3 -0.13 0.11 0.15 -0.04 1.64 1.73 1suyB1 LEU 263 HG -0.27 -0.07 -0.12 -0.04 1.64 1.14 1suyB1 LEU 263 HD13 -0.24 -0.01 0.05 -0.04 0.93 0.69 1suyB1 LEU 263 HD23 0.16 0.00 -0.01 -0.04 0.89 1.01 1suyB1 MET 264 H -0.25 0.71 -0.14 -0.55 8.47 8.26 1suyB1 MET 264 HA -0.06 -0.05 0.45 -0.75 4.52 4.11 1suyB1 MET 264 HB2 -0.13 0.20 0.24 -0.04 2.15 2.42 1suyB1 MET 264 HB3 0.05 -0.08 0.04 -0.04 2.03 2.00 1suyB1 MET 264 HG2 -1.30 0.21 -0.04 -0.04 2.63 1.45 1suyB1 MET 264 HG3 -0.02 -0.06 -0.01 -0.04 2.56 2.43 1suyB1 MET 264 HE3 -0.39 0.06 0.01 -0.04 2.10 1.74 1suyB1 ASP 265 H -0.07 0.67 -0.18 -0.55 8.40 8.27 1suyB1 ASP 265 HA 0.01 -0.04 0.44 -0.75 4.63 4.28 1suyB1 ASP 265 HB2 -0.02 0.04 0.13 -0.04 2.71 2.82 1suyB1 ASP 265 HB3 -0.05 0.19 0.13 -0.04 2.70 2.92 1suyB1 THR 266 H -0.16 0.38 -0.46 -0.55 8.28 7.49 1suyB1 THR 266 HA -0.14 0.01 0.46 -0.75 4.39 3.97 1suyB1 THR 266 HB -0.66 0.14 0.18 -0.04 4.32 3.95 1suyB1 THR 266 HG23 -0.28 -0.03 0.03 -0.04 1.22 0.90 1suyB1 PHE 267 H -0.17 0.45 -0.07 -0.55 8.34 8.01 1suyB1 PHE 267 HA 0.05 0.05 0.52 -0.75 4.62 4.48 1suyB1 PHE 267 HB2 0.16 0.11 0.22 -0.04 3.15 3.59 1suyB1 PHE 267 HB3 0.30 -0.04 0.00 -0.04 3.06 3.28 1suyB1 PHE 267 HD2 -0.40 -0.01 -0.02 -0.04 7.28 6.81 1suyB1 PHE 267 HE2 -0.25 -0.01 -0.05 -0.04 7.38 7.02 1suyB1 PHE 267 HZ -0.05 -0.00 -0.03 -0.04 7.32 7.20 1suyB1 SER 268 H 0.18 0.64 0.05 -0.55 8.46 8.78 1suyB1 SER 268 HA 0.12 -0.00 0.41 -0.75 4.49 4.27 1suyB1 SER 268 HB2 0.07 -0.04 0.08 -0.04 3.95 4.02 1suyB1 SER 268 HB3 0.11 0.10 0.15 -0.04 3.93 4.25 1suyB1 LYS 269 H 0.03 0.49 -0.33 -0.55 8.42 8.05 1suyB1 LYS 269 HA 0.02 0.00 0.42 -0.75 4.32 4.01 1suyB1 LYS 269 HB2 -0.01 0.22 0.20 -0.04 1.87 2.24 1suyB1 LYS 269 HB3 -0.02 0.08 0.14 -0.04 1.79 1.95 1suyB1 LYS 269 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.32 1suyB1 LYS 269 HG3 0.00 -0.06 0.08 -0.04 1.46 1.44 1suyB1 LYS 269 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1suyB1 LYS 269 HD3 -0.02 0.06 0.01 -0.04 1.68 1.68 1suyB1 LYS 269 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1suyB1 LYS 269 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1suyB1 GLN 270 H 0.03 0.46 -0.15 -0.55 8.47 8.26 1suyB1 GLN 270 HA 0.02 0.01 0.42 -0.75 4.36 4.05 1suyB1 GLN 270 HB2 0.11 0.10 0.19 -0.04 2.15 2.51 1suyB1 GLN 270 HB3 0.06 -0.05 0.02 -0.04 2.02 2.02 1suyB1 GLN 270 HG2 -0.00 -0.07 0.06 -0.04 2.40 2.35 1suyB1 GLN 270 HG3 -0.03 0.44 0.22 -0.04 2.39 2.97 1suyB1 GLN 270 HE21 -0.04 -0.01 0.01 -0.04 6.97 6.89 1suyB1 GLN 270 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 1suyB1 LEU 271 H 0.10 0.66 -0.15 -0.55 8.37 8.43 1suyB1 LEU 271 HA 0.06 -0.04 0.31 -0.75 4.35 3.93 1suyB1 LEU 271 HB2 0.08 0.14 0.18 -0.04 1.64 2.00 1suyB1 LEU 271 HB3 0.05 0.06 0.02 -0.04 1.64 1.72 1suyB1 LEU 271 HG 0.06 0.10 -0.25 -0.04 1.64 1.50 1suyB1 LEU 271 HD13 0.13 0.06 -0.04 -0.04 0.93 1.04 1suyB1 LEU 271 HD23 0.13 -0.02 -0.16 -0.04 0.89 0.79 1suyB1 LYS 272 H 0.04 0.44 -0.39 -0.55 8.42 7.96 1suyB1 LYS 272 HA 0.02 0.02 0.53 -0.75 4.32 4.14 1suyB1 LYS 272 HB2 0.02 0.17 0.24 -0.04 1.87 2.25 1suyB1 LYS 272 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 1suyB1 LYS 272 HG2 0.02 -0.08 0.04 -0.04 1.46 1.40 1suyB1 LYS 272 HG3 0.03 0.35 0.13 -0.04 1.46 1.94 1suyB1 LYS 272 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1suyB1 LYS 272 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1suyB1 LYS 272 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1suyB1 LYS 272 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.92 1suyB1 LEU 273 H 0.02 0.54 0.11 -0.55 8.37 8.49 1suyB1 LEU 273 HA 0.01 0.02 0.45 -0.75 4.35 4.08 1suyB1 LEU 273 HB2 0.01 0.03 0.14 -0.04 1.64 1.78 1suyB1 LEU 273 HB3 0.01 -0.04 0.07 -0.04 1.64 1.64 1suyB1 LEU 273 HG 0.01 0.20 0.14 -0.04 1.64 1.95 1suyB1 LEU 273 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.84 1suyB1 LEU 273 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1suyB1 GLU 274 H 0.03 0.78 -0.21 -0.55 8.60 8.65 1suyB1 GLU 274 HA 0.02 0.11 0.70 -0.75 4.29 4.36 1suyB1 GLU 274 HB2 0.04 0.03 -0.10 -0.04 2.09 2.01 1suyB1 GLU 274 HB3 0.03 -0.06 0.02 -0.04 1.99 1.94 1suyB1 GLU 274 HG2 0.02 -0.00 -0.07 -0.04 2.34 2.25 1suyB1 GLU 274 HG3 0.03 0.01 -0.04 -0.04 2.34 2.30 1suyB1 GLY 275 H 0.02 0.13 -0.57 -0.55 8.43 7.46 1suyB1 GLY 275 HA2 0.02 0.01 0.43 -0.51 4.01 3.95 1suyB1 GLY 275 HA3 0.01 -0.05 0.37 -0.51 4.01 3.83 1suyB1 ARG 276 H 0.03 0.60 0.13 -0.55 8.46 8.66 1suyB1 ARG 276 HA 0.01 0.16 0.92 -0.75 4.34 4.68 1suyB1 ARG 276 HB2 0.04 -0.07 -0.04 -0.04 1.90 1.78 1suyB1 ARG 276 HB3 0.02 -0.04 -0.02 -0.04 1.80 1.71 1suyB1 ARG 276 HG2 0.02 0.13 -0.21 -0.04 1.67 1.56 1suyB1 ARG 276 HG3 0.03 -0.01 -0.49 -0.04 1.67 1.16 1suyB1 ARG 276 HD2 0.04 -0.02 -0.10 -0.04 3.22 3.09 1suyB1 ARG 276 HD3 0.04 -0.05 -0.07 -0.04 3.22 3.09 1suyB1 SER 277 H -0.00 0.18 0.12 -0.55 8.46 8.21 1suyB1 SER 277 HA -0.00 0.02 0.39 -0.75 4.49 4.14 1suyB1 SER 277 HB2 -0.02 0.10 0.18 -0.04 3.95 4.18 1suyB1 SER 277 HB3 -0.03 -0.01 0.17 -0.04 3.93 4.02 1suyB1 GLU 278 H 0.01 0.17 0.25 -0.55 8.60 8.48 1suyB1 GLU 278 HA 0.03 0.17 0.55 -0.75 4.29 4.29 1suyB1 GLU 278 HB2 0.04 -0.03 0.12 -0.04 2.09 2.18 1suyB1 GLU 278 HB3 0.04 0.12 0.13 -0.04 1.99 2.24 1suyB1 GLU 278 HG2 0.01 -0.02 0.15 -0.04 2.34 2.44 1suyB1 GLU 278 HG3 0.01 -0.03 -0.07 -0.04 2.34 2.21 1suyB1 ASP 279 H -0.02 0.06 -0.33 -0.55 8.40 7.57 1suyB1 ASP 279 HA -0.02 0.10 0.37 -0.75 4.63 4.32 1suyB1 ASP 279 HB2 -0.04 0.03 0.01 -0.04 2.71 2.66 1suyB1 ASP 279 HB3 -0.04 0.05 0.03 -0.04 2.70 2.70 1suyB1 ILE 280 H -0.07 0.28 -0.44 -0.55 8.25 7.47 1suyB1 ILE 280 HA -0.15 0.05 0.32 -0.75 4.18 3.65 1suyB1 ILE 280 HB -0.13 0.03 0.07 -0.04 1.89 1.83 1suyB1 ILE 280 HG12 -0.25 0.02 -0.11 -0.04 1.49 1.11 1suyB1 ILE 280 HG13 -0.20 -0.11 0.17 -0.04 1.21 1.03 1suyB1 ILE 280 HG23 -0.07 0.11 -0.07 -0.04 0.93 0.86 1suyB1 ILE 280 HD13 -0.13 0.02 0.01 -0.04 0.88 0.74 1suyB1 LEU 281 H -0.10 0.54 -0.87 -0.55 8.37 7.39 1suyB1 LEU 281 HA -0.51 -0.00 0.38 -0.75 4.35 3.46 1suyB1 LEU 281 HB2 -0.00 0.42 0.18 -0.04 1.64 2.20 1suyB1 LEU 281 HB3 0.04 -0.06 -0.02 -0.04 1.64 1.55 1suyB1 LEU 281 HG 0.33 -0.07 0.11 -0.04 1.64 1.98 1suyB1 LEU 281 HD13 0.18 -0.04 -0.04 -0.04 0.93 0.99 1suyB1 LEU 281 HD23 0.12 -0.00 0.04 -0.04 0.89 1.01 1suyB1 LEU 282 H -0.12 0.69 -0.31 -0.55 8.37 8.08 1suyB1 LEU 282 HA -0.04 0.02 0.41 -0.75 4.35 3.98 1suyB1 LEU 282 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.66 1suyB1 LEU 282 HB3 -0.04 0.21 0.16 -0.04 1.64 1.92 1suyB1 LEU 282 HG 0.00 -0.06 -0.58 -0.04 1.64 0.96 1suyB1 LEU 282 HD13 0.01 0.00 -0.05 -0.04 0.93 0.86 1suyB1 LEU 282 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 1suyB1 ASP 283 H -0.24 0.54 -0.29 -0.55 8.40 7.86 1suyB1 ASP 283 HA -0.17 0.05 0.40 -0.75 4.63 4.16 1suyB1 ASP 283 HB2 -0.33 0.02 0.04 -0.04 2.71 2.39 1suyB1 ASP 283 HB3 0.34 0.04 0.14 -0.04 2.70 3.18 1suyB1 TYR 284 H -0.70 0.31 -0.16 -0.55 8.29 7.19 1suyB1 TYR 284 HA -0.08 0.05 0.41 -0.75 4.56 4.18 1suyB1 TYR 284 HB2 0.11 0.13 0.12 -0.04 3.06 3.38 1suyB1 TYR 284 HB3 0.13 -0.01 0.07 -0.04 2.98 3.14 1suyB1 TYR 284 HD2 -0.08 -0.00 0.03 -0.04 7.15 7.06 1suyB1 TYR 284 HE2 -0.32 -0.00 -0.03 -0.04 6.85 6.46 1suyB1 ARG 285 H 0.05 0.34 -0.29 -0.55 8.46 8.01 1suyB1 ARG 285 HA 0.01 0.03 0.47 -0.75 4.34 4.09 1suyB1 ARG 285 HB2 -0.00 0.18 0.18 -0.04 1.90 2.22 1suyB1 ARG 285 HB3 0.00 -0.02 0.05 -0.04 1.80 1.79 1suyB1 ARG 285 HG2 0.16 -0.05 0.01 -0.04 1.67 1.74 1suyB1 ARG 285 HG3 0.06 0.04 0.02 -0.04 1.67 1.75 1suyB1 ARG 285 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 1suyB1 ARG 285 HD3 0.08 -0.01 -0.00 -0.04 3.22 3.24 1suyB1 LEU 286 H -0.12 0.59 -0.08 -0.55 8.37 8.22 1suyB1 LEU 286 HA -0.05 0.02 0.47 -0.75 4.35 4.04 1suyB1 LEU 286 HB2 -0.30 0.11 0.21 -0.04 1.64 1.61 1suyB1 LEU 286 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 1suyB1 LEU 286 HG -0.03 0.06 0.06 -0.04 1.64 1.69 1suyB1 LEU 286 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.90 1suyB1 LEU 286 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1suyB1 THR 287 H -0.33 0.63 -0.18 -0.55 8.28 7.85 1suyB1 THR 287 HA -0.29 0.05 0.53 -0.75 4.39 3.91 1suyB1 THR 287 HB -0.17 0.02 0.14 -0.04 4.32 4.26 1suyB1 THR 287 HG23 -0.32 -0.01 -0.10 -0.04 1.22 0.75 1suyB1 LEU 288 H -0.02 0.89 0.02 -0.55 8.37 8.72 1suyB1 LEU 288 HA 0.15 0.02 0.47 -0.75 4.35 4.24 1suyB1 LEU 288 HB2 -0.42 0.03 0.13 -0.04 1.64 1.34 1suyB1 LEU 288 HB3 -0.28 -0.01 0.22 -0.04 1.64 1.54 1suyB1 LEU 288 HG -0.98 -0.01 0.00 -0.04 1.64 0.61 1suyB1 LEU 288 HD13 -0.15 -0.02 -0.29 -0.04 0.93 0.43 1suyB1 LEU 288 HD23 0.01 -0.03 0.05 -0.04 0.89 0.88 1suyB1 ILE 289 H -0.06 0.71 -0.02 -0.55 8.25 8.33 1suyB1 ILE 289 HA -0.01 0.02 0.45 -0.75 4.18 3.88 1suyB1 ILE 289 HB -0.02 0.09 0.15 -0.04 1.89 2.08 1suyB1 ILE 289 HG12 -0.03 -0.06 0.04 -0.04 1.49 1.40 1suyB1 ILE 289 HG13 -0.06 0.06 0.15 -0.04 1.21 1.33 1suyB1 ILE 289 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1suyB1 ILE 289 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 1suyB1 ASP 290 H -0.01 0.40 -0.31 -0.55 8.40 7.93 1suyB1 ASP 290 HA 0.05 0.02 0.40 -0.75 4.63 4.34 1suyB1 ASP 290 HB2 0.06 0.05 0.19 -0.04 2.71 2.98 1suyB1 ASP 290 HB3 0.05 0.04 0.25 -0.04 2.70 2.99 1suyB1 VAL 291 H 0.02 0.61 -0.24 -0.55 8.24 8.08 1suyB1 VAL 291 HA 0.11 -0.02 0.42 -0.75 4.13 3.88 1suyB1 VAL 291 HB 0.08 0.10 0.23 -0.04 2.12 2.49 1suyB1 VAL 291 HG13 -0.03 -0.03 -0.11 -0.04 0.97 0.75 1suyB1 VAL 291 HG23 -0.17 0.08 0.10 -0.04 0.95 0.92 1suyB1 ILE 292 H 0.08 0.61 -0.11 -0.55 8.25 8.28 1suyB1 ILE 292 HA 0.16 -0.03 0.39 -0.75 4.18 3.94 1suyB1 ILE 292 HB 0.05 0.12 0.15 -0.04 1.89 2.17 1suyB1 ILE 292 HG12 0.09 -0.12 0.03 -0.04 1.49 1.45 1suyB1 ILE 292 HG13 0.06 0.27 0.15 -0.04 1.21 1.65 1suyB1 ILE 292 HG23 0.08 -0.03 -0.07 -0.04 0.93 0.87 1suyB1 ILE 292 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.75 1suyB1 ALA 293 H 0.08 0.59 -0.28 -0.55 8.40 8.24 1suyB1 ALA 293 HA 0.09 -0.01 0.40 -0.75 4.34 4.06 1suyB1 ALA 293 HB3 0.07 0.04 0.09 -0.04 1.41 1.57 1suyB1 HIS 294 H 0.19 0.50 -0.31 -0.55 8.41 8.24 1suyB1 HIS 294 HA 0.04 0.04 0.49 -0.75 4.63 4.45 1suyB1 HIS 294 HB2 0.04 0.09 0.12 -0.04 3.26 3.48 1suyB1 HIS 294 HB3 0.07 0.07 0.21 -0.04 3.20 3.51 1suyB1 HIS 294 HD2 0.02 0.01 0.06 -0.04 6.97 7.01 1suyB1 HIS 294 HE1 0.02 -0.03 -0.14 -0.04 7.75 7.56 1suyB1 LEU 295 H 0.14 0.59 0.06 -0.55 8.37 8.62 1suyB1 LEU 295 HA -0.18 0.05 0.51 -0.75 4.35 3.98 1suyB1 LEU 295 HB2 0.04 0.03 0.11 -0.04 1.64 1.77 1suyB1 LEU 295 HB3 0.18 0.06 0.13 -0.04 1.64 1.97 1suyB1 LEU 295 HG 0.27 0.08 -0.55 -0.04 1.64 1.39 1suyB1 LEU 295 HD13 0.32 -0.02 -0.12 -0.04 0.93 1.07 1suyB1 LEU 295 HD23 0.22 0.16 0.12 -0.04 0.89 1.36 1suyB1 CYS 296 H 0.14 0.60 -0.15 -0.55 8.50 8.55 1suyB1 CYS 296 HA 0.41 -0.01 0.39 -0.75 4.58 4.62 1suyB1 CYS 296 HB2 0.12 0.10 0.18 -0.04 2.97 3.33 1suyB1 CYS 296 HB3 0.12 -0.05 -0.00 -0.04 2.97 3.00 1suyB1 GLU 297 H 0.08 0.33 -0.56 -0.55 8.60 7.89 1suyB1 GLU 297 HA 0.07 0.01 0.44 -0.75 4.29 4.05 1suyB1 GLU 297 HB2 0.08 0.10 0.17 -0.04 2.09 2.39 1suyB1 GLU 297 HB3 0.04 0.21 0.19 -0.04 1.99 2.39 1suyB1 GLU 297 HG2 0.06 -0.03 0.01 -0.04 2.34 2.34 1suyB1 GLU 297 HG3 0.02 -0.01 -0.15 -0.04 2.34 2.16 1suyB1 MET 298 H -0.09 0.34 -0.21 -0.55 8.47 7.96 1suyB1 MET 298 HA -0.13 0.01 0.39 -0.75 4.52 4.03 1suyB1 MET 298 HB2 -0.33 -0.05 0.06 -0.04 2.15 1.79 1suyB1 MET 298 HB3 -0.28 0.03 0.18 -0.04 2.03 1.92 1suyB1 MET 298 HG2 -0.35 -0.06 0.18 -0.04 2.63 2.36 1suyB1 MET 298 HG3 -0.42 0.05 -0.01 -0.04 2.56 2.13 1suyB1 MET 298 HE3 -0.36 -0.01 -0.08 -0.04 2.10 1.61 1suyB1 TYR 299 H 0.02 0.48 -0.26 -0.55 8.29 7.98 1suyB1 TYR 299 HA 0.31 0.02 0.36 -0.75 4.56 4.50 1suyB1 TYR 299 HB2 0.10 0.21 0.18 -0.04 3.06 3.50 1suyB1 TYR 299 HB3 0.11 -0.03 -0.04 -0.04 2.98 2.98 1suyB1 TYR 299 HD2 0.25 -0.02 -0.03 -0.04 7.15 7.31 1suyB1 TYR 299 HE2 -0.38 -0.02 -0.06 -0.04 6.85 6.35 1suyB1 ARG 300 H 0.17 0.40 -0.19 -0.55 8.46 8.28 1suyB1 ARG 300 HA 0.10 0.00 0.37 -0.75 4.34 4.06 1suyB1 ARG 300 HB2 0.08 0.01 0.16 -0.04 1.90 2.11 1suyB1 ARG 300 HB3 0.05 0.11 0.09 -0.04 1.80 2.02 1suyB1 ARG 300 HG2 0.04 0.03 0.01 -0.04 1.67 1.72 1suyB1 ARG 300 HG3 0.05 -0.05 0.07 -0.04 1.67 1.70 1suyB1 ARG 300 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 1suyB1 ARG 300 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 1suyB1 ARG 301 H 0.03 0.38 -0.35 -0.55 8.46 7.96 1suyB1 ARG 301 HA 0.01 0.05 0.51 -0.75 4.34 4.16 1suyB1 ARG 301 HB2 -0.06 0.13 0.14 -0.04 1.90 2.07 1suyB1 ARG 301 HB3 -0.04 -0.08 0.05 -0.04 1.80 1.69 1suyB1 ARG 301 HG2 0.00 -0.04 0.00 -0.04 1.67 1.59 1suyB1 ARG 301 HG3 -0.00 0.25 0.04 -0.04 1.67 1.92 1suyB1 ARG 301 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.07 1suyB1 ARG 301 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1suyB1 SER 302 H 0.03 0.46 -0.21 -0.55 8.46 8.19 1suyB1 SER 302 HA -0.01 -0.01 0.45 -0.75 4.49 4.17 1suyB1 SER 302 HB2 0.28 -0.05 0.12 -0.04 3.95 4.25 1suyB1 SER 302 HB3 -0.14 -0.11 0.10 -0.04 3.93 3.75 1suyB1 ILE 303 H 0.06 0.19 -1.13 -0.55 8.25 6.82 1suyB1 ILE 303 HA 0.07 0.13 0.85 -0.75 4.18 4.48 1suyB1 ILE 303 HB 0.05 0.01 0.16 -0.04 1.89 2.07 1suyB1 ILE 303 HG12 0.14 0.03 -0.24 -0.04 1.49 1.37 1suyB1 ILE 303 HG13 0.09 0.05 0.19 -0.04 1.21 1.51 1suyB1 ILE 303 HG23 0.05 -0.03 -0.06 -0.04 0.93 0.85 1suyB1 ILE 303 HD13 0.08 -0.08 -0.10 -0.04 0.88 0.74 1suyB1 PRO 304 HA 0.02 0.06 0.44 -0.51 4.44 4.45 1suyB1 PRO 304 HB2 0.02 -0.03 0.02 -0.04 2.28 2.24 1suyB1 PRO 304 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 1suyB1 PRO 304 HG2 0.03 -0.04 0.14 -0.04 2.03 2.12 1suyB1 PRO 304 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 1suyB1 PRO 304 HD2 0.05 0.05 0.26 -0.04 3.68 3.99 1suyB1 PRO 304 HD3 0.05 0.33 -0.02 -0.04 3.65 3.97 1suyB1 ARG 305 H 0.02 0.21 0.27 -0.55 8.46 8.40 1suyB1 ARG 305 HA 0.01 0.09 0.95 -0.75 4.34 4.65 1suyB1 ARG 305 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 1suyB1 ARG 305 HB3 0.01 -0.05 0.08 -0.04 1.80 1.80 1suyB1 ARG 305 HG2 0.02 0.02 -0.69 -0.04 1.67 0.98 1suyB1 ARG 305 HG3 0.02 0.04 -0.01 -0.04 1.67 1.69 1suyB1 ARG 305 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.14 1suyB1 ARG 305 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.10 1suyB1 GLU 306 H 0.01 0.06 0.13 -0.55 8.60 8.26 1suyB1 GLU 306 HA 0.01 0.09 0.39 -0.75 4.29 4.03 1suyB1 GLU 306 HB2 0.01 -0.00 0.06 -0.04 2.09 2.11 1suyB1 GLU 306 HB3 0.01 -0.09 0.12 -0.04 1.99 1.99 1suyB1 GLU 306 HG2 0.01 0.01 0.06 -0.04 2.34 2.37 1suyB1 GLU 306 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1suyB1 VAL 307 H 0.01 0.04 0.07 -0.55 8.24 7.81 1suyB1 VAL 307 HA 0.01 0.01 0.16 -0.75 4.13 3.56 1suyB1 VAL 307 HB 0.01 0.01 0.21 -0.04 2.12 2.31 1suyB1 VAL 307 HG13 0.01 -0.11 -0.59 -0.04 0.97 0.23 1suyB1 VAL 307 HG23 0.01 -0.03 0.06 -0.04 0.95 0.94