============================================================================= 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 12 0.840 16.740 64.923 18.978 -99.200 -91.000 TRP 14 1.040 22.804 64.088 9.843 -99.200 -91.000 TRP6 14 1.020 24.894 63.993 8.732 -99.200 -91.000 PHE 29 1.000 33.311 63.737 13.525 -99.200 -91.000 HIS 44 0.900 21.277 60.412 9.141 -99.200 -91.000 PHE 47 1.000 27.086 59.874 6.565 -99.200 -91.000 HIS 60 0.900 38.650 40.322 6.433 -99.200 -91.000 TRP 67 1.040 47.197 38.587 10.314 -99.200 -91.000 TRP6 67 1.020 49.152 38.980 9.040 -99.200 -91.000 TYR 96 0.840 32.869 46.470 16.260 -99.200 -91.000 HIS 108 0.900 38.557 32.545 20.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nxhB1 GLU 205 HA -0.02 0.02 0.16 -0.75 4.29 3.70 1nxhB1 GLU 205 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.04 1nxhB1 GLU 205 HB3 -0.02 -0.03 -0.09 -0.04 1.99 1.82 1nxhB1 GLU 205 HG2 -0.02 -0.00 0.01 -0.04 2.34 2.29 1nxhB1 GLU 205 HG3 -0.02 -0.02 -0.04 -0.04 2.34 2.22 1nxhB1 LEU 206 H -0.02 0.18 0.04 -0.55 8.37 8.02 1nxhB1 LEU 206 HA -0.03 0.00 0.22 -0.75 4.35 3.79 1nxhB1 LEU 206 HB2 -0.02 0.05 0.13 -0.04 1.64 1.76 1nxhB1 LEU 206 HB3 -0.03 -0.01 0.13 -0.04 1.64 1.70 1nxhB1 LEU 206 HG -0.02 0.02 0.09 -0.04 1.64 1.69 1nxhB1 LEU 206 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.91 1nxhB1 LEU 206 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 1nxhB1 ARG 208 HA -0.05 -0.04 0.32 -0.75 4.34 3.81 1nxhB1 ARG 208 HB2 -0.03 0.21 -0.09 -0.04 1.90 1.94 1nxhB1 ARG 208 HB3 -0.04 -0.06 -0.04 -0.04 1.80 1.62 1nxhB1 ARG 208 HG2 -0.03 -0.01 0.03 -0.04 1.67 1.62 1nxhB1 ARG 208 HG3 -0.03 -0.02 0.08 -0.04 1.67 1.66 1nxhB1 ARG 208 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 1nxhB1 ARG 208 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.14 1nxhB1 LEU 209 H -0.04 0.69 -0.49 -0.55 8.37 7.98 1nxhB1 LEU 209 HA -0.05 0.01 0.54 -0.75 4.35 4.09 1nxhB1 LEU 209 HB2 -0.04 0.12 0.07 -0.04 1.64 1.76 1nxhB1 LEU 209 HB3 -0.04 -0.01 0.21 -0.04 1.64 1.76 1nxhB1 LEU 209 HG -0.04 -0.01 -0.00 -0.04 1.64 1.55 1nxhB1 LEU 209 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 1nxhB1 LEU 209 HD23 -0.05 -0.03 0.05 -0.04 0.89 0.82 1nxhB1 LYS 211 HA -0.16 -0.14 0.36 -0.75 4.32 3.62 1nxhB1 LYS 211 HB2 -0.18 -0.03 -0.05 -0.04 1.87 1.57 1nxhB1 LYS 211 HB3 -0.11 -0.02 0.01 -0.04 1.79 1.63 1nxhB1 LYS 211 HG2 -0.08 0.01 -0.12 -0.04 1.46 1.22 1nxhB1 LYS 211 HG3 -0.11 0.07 -0.22 -0.04 1.46 1.16 1nxhB1 LYS 211 HD2 -0.08 0.07 -0.06 -0.04 1.69 1.59 1nxhB1 LYS 211 HD3 -0.11 0.04 -0.12 -0.04 1.68 1.44 1nxhB1 LYS 211 HE2 -0.09 -0.14 -0.04 -0.04 2.99 2.68 1nxhB1 LYS 211 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.83 1nxhB1 ARG 212 H -0.10 0.48 -0.86 -0.55 8.46 7.43 1nxhB1 ARG 212 HA -0.12 -0.03 0.35 -0.75 4.34 3.79 1nxhB1 ARG 212 HB2 -0.07 0.50 0.28 -0.04 1.90 2.56 1nxhB1 ARG 212 HB3 -0.07 0.01 0.14 -0.04 1.80 1.83 1nxhB1 ARG 212 HG2 -0.05 -0.05 0.01 -0.04 1.67 1.54 1nxhB1 ARG 212 HG3 -0.06 -0.10 0.03 -0.04 1.67 1.50 1nxhB1 ARG 212 HD2 -0.07 -0.06 0.06 -0.04 3.22 3.10 1nxhB1 ARG 212 HD3 -0.06 0.12 0.04 -0.04 3.22 3.27 1nxhB1 ARG 213 H -0.11 0.49 -0.03 -0.55 8.46 8.25 1nxhB1 ARG 213 HA -0.10 0.04 0.46 -0.75 4.34 3.99 1nxhB1 ARG 213 HB2 -0.08 0.18 0.05 -0.04 1.90 2.01 1nxhB1 ARG 213 HB3 -0.10 -0.05 -0.05 -0.04 1.80 1.57 1nxhB1 ARG 213 HG2 -0.06 -0.03 -0.05 -0.04 1.67 1.49 1nxhB1 ARG 213 HG3 -0.08 -0.06 -0.10 -0.04 1.67 1.38 1nxhB1 ARG 213 HD2 -0.06 0.04 -0.00 -0.04 3.22 3.15 1nxhB1 ARG 213 HD3 -0.06 -0.05 -0.01 -0.04 3.22 3.06 1nxhB1 ILE 214 H -0.20 0.28 0.00 -0.55 8.25 7.77 1nxhB1 ILE 214 HA -0.22 -0.01 0.46 -0.75 4.18 3.66 1nxhB1 ILE 214 HB -0.46 0.14 0.11 -0.04 1.89 1.63 1nxhB1 ILE 214 HG12 -0.14 -0.05 -0.01 -0.04 1.49 1.25 1nxhB1 ILE 214 HG13 -0.17 0.02 0.03 -0.04 1.21 1.05 1nxhB1 ILE 214 HG23 -0.87 -0.02 -0.07 -0.04 0.93 -0.06 1nxhB1 ILE 214 HD13 -0.13 0.01 -0.11 -0.04 0.88 0.61 1nxhB1 LEU 215 H -0.32 0.60 -0.10 -0.55 8.37 8.01 1nxhB1 LEU 215 HA -0.35 -0.02 0.50 -0.75 4.35 3.72 1nxhB1 LEU 215 HB2 -0.20 0.11 0.08 -0.04 1.64 1.59 1nxhB1 LEU 215 HB3 -0.10 0.00 -0.04 -0.04 1.64 1.46 1nxhB1 LEU 215 HG -0.15 -0.08 0.05 -0.04 1.64 1.41 1nxhB1 LEU 215 HD13 -0.53 -0.01 -0.06 -0.04 0.93 0.30 1nxhB1 LEU 215 HD23 -0.15 -0.00 0.03 -0.04 0.89 0.73 1nxhB1 GLU 216 H -0.14 0.35 -0.40 -0.55 8.60 7.87 1nxhB1 GLU 216 HA -0.04 0.02 0.47 -0.75 4.29 3.98 1nxhB1 GLU 216 HB2 -0.10 0.24 0.23 -0.04 2.09 2.42 1nxhB1 GLU 216 HB3 -0.12 -0.10 0.05 -0.04 1.99 1.78 1nxhB1 GLU 216 HG2 -0.06 -0.08 0.05 -0.04 2.34 2.20 1nxhB1 GLU 216 HG3 -0.05 -0.06 0.08 -0.04 2.34 2.27 1nxhB1 SER 217 H -0.09 0.17 -0.88 -0.55 8.46 7.12 1nxhB1 SER 217 HA -0.08 0.00 0.41 -0.75 4.49 4.07 1nxhB1 SER 217 HB2 -0.03 0.06 0.27 -0.04 3.95 4.21 1nxhB1 SER 217 HB3 0.27 0.01 0.14 -0.04 3.93 4.30 1nxhB1 TYR 218 H 0.09 0.09 0.21 -0.55 8.29 8.13 1nxhB1 TYR 218 HA 0.09 0.23 0.67 -0.75 4.56 4.81 1nxhB1 TYR 218 HB2 0.05 -0.05 0.19 -0.04 3.06 3.21 1nxhB1 TYR 218 HB3 0.06 0.02 0.01 -0.04 2.98 3.03 1nxhB1 TYR 218 HD2 0.04 -0.01 0.05 -0.04 7.15 7.19 1nxhB1 TYR 218 HE2 0.03 -0.00 0.01 -0.04 6.85 6.84 1nxhB1 ARG 219 H 0.18 0.08 0.08 -0.55 8.46 8.25 1nxhB1 ARG 219 HA 0.17 0.11 0.34 -0.75 4.34 4.21 1nxhB1 ARG 219 HB2 -0.25 -0.02 0.06 -0.04 1.90 1.65 1nxhB1 ARG 219 HB3 0.06 0.06 0.03 -0.04 1.80 1.90 1nxhB1 ARG 219 HG2 0.07 0.06 0.05 -0.04 1.67 1.81 1nxhB1 ARG 219 HG3 0.07 -0.09 0.13 -0.04 1.67 1.74 1nxhB1 ARG 219 HD2 -0.09 0.03 0.01 -0.04 3.22 3.13 1nxhB1 ARG 219 HD3 -0.01 0.02 0.03 -0.04 3.22 3.23 1nxhB1 TRP 220 H 0.46 0.07 -0.44 -0.55 7.97 7.51 1nxhB1 TRP 220 HA 0.43 0.05 0.48 -0.75 4.62 4.84 1nxhB1 TRP 220 HB2 0.09 0.15 0.10 -0.04 3.23 3.53 1nxhB1 TRP 220 HB3 0.14 0.02 0.03 -0.04 3.23 3.38 1nxhB1 TRP 220 HD1 -0.12 -0.11 0.04 -0.04 7.22 7.00 1nxhB1 TRP 220 HE1 -0.05 -0.03 0.05 -0.04 10.20 10.13 1nxhB1 TRP 220 HE3 0.19 -0.03 -0.02 -0.04 7.59 7.69 1nxhB1 TRP 220 HZ2 -0.11 0.05 0.20 -0.04 7.44 7.54 1nxhB1 TRP 220 HZ3 0.30 0.04 -0.03 -0.04 7.13 7.39 1nxhB1 TRP 220 HH2 -0.11 0.01 0.03 -0.04 7.19 7.08 1nxhB1 GLN 221 H 0.35 0.51 -0.10 -0.55 8.47 8.68 1nxhB1 GLN 221 HA 0.23 -0.07 0.43 -0.75 4.36 4.19 1nxhB1 GLN 221 HB2 0.26 0.04 0.20 -0.04 2.15 2.61 1nxhB1 GLN 221 HB3 0.18 -0.08 0.04 -0.04 2.02 2.12 1nxhB1 GLN 221 HG2 0.17 0.24 0.20 -0.04 2.40 2.97 1nxhB1 GLN 221 HG3 0.11 0.06 0.02 -0.04 2.39 2.54 1nxhB1 GLN 221 HE21 0.06 -0.11 -0.05 -0.04 6.97 6.84 1nxhB1 GLN 221 HE22 0.05 0.28 -0.05 -0.04 7.69 7.93 1nxhB1 GLU 222 H 0.21 0.50 -0.36 -0.55 8.60 8.40 1nxhB1 GLU 222 HA 0.10 0.12 0.75 -0.75 4.29 4.50 1nxhB1 GLU 222 HB2 0.11 0.07 0.04 -0.04 2.09 2.27 1nxhB1 GLU 222 HB3 0.06 -0.02 0.01 -0.04 1.99 2.00 1nxhB1 GLU 222 HG2 0.12 0.02 -0.02 -0.04 2.34 2.42 1nxhB1 GLU 222 HG3 0.03 -0.05 -0.01 -0.04 2.34 2.28 1nxhB1 ASP 223 H 0.13 0.32 -0.08 -0.55 8.40 8.23 1nxhB1 ASP 223 HA -0.00 0.15 0.85 -0.75 4.63 4.87 1nxhB1 ASP 223 HB2 0.02 -0.08 0.10 -0.04 2.71 2.70 1nxhB1 ASP 223 HB3 -0.04 0.23 0.24 -0.04 2.70 3.09 1nxhB1 VAL 224 H 0.13 0.67 0.09 -0.55 8.24 8.58 1nxhB1 VAL 224 HA -0.02 0.19 1.00 -0.75 4.13 4.55 1nxhB1 VAL 224 HB 0.24 -0.06 0.11 -0.04 2.12 2.36 1nxhB1 VAL 224 HG13 0.24 0.00 -0.19 -0.04 0.97 0.98 1nxhB1 VAL 224 HG23 -0.24 -0.02 -0.23 -0.04 0.95 0.42 1nxhB1 VAL 225 H 0.33 0.22 -0.01 -0.55 8.24 8.23 1nxhB1 VAL 225 HA 0.48 0.04 0.29 -0.75 4.13 4.18 1nxhB1 VAL 225 HB 0.22 0.02 0.08 -0.04 2.12 2.40 1nxhB1 VAL 225 HG13 0.20 0.01 -0.07 -0.04 0.97 1.06 1nxhB1 VAL 225 HG23 0.36 0.04 -0.13 -0.04 0.95 1.18 1nxhB1 LYS 226 H 0.16 0.37 -0.05 -0.55 8.42 8.34 1nxhB1 LYS 226 HA 0.09 0.03 0.44 -0.75 4.32 4.13 1nxhB1 LYS 226 HB2 0.11 0.39 0.25 -0.04 1.87 2.58 1nxhB1 LYS 226 HB3 0.07 0.00 0.05 -0.04 1.79 1.87 1nxhB1 LYS 226 HG2 0.07 -0.05 0.02 -0.04 1.46 1.46 1nxhB1 LYS 226 HG3 0.06 -0.04 0.01 -0.04 1.46 1.45 1nxhB1 LYS 226 HD2 0.03 0.00 -0.14 -0.04 1.69 1.55 1nxhB1 LYS 226 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 1nxhB1 LYS 226 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1nxhB1 LYS 226 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 1nxhB1 PRO 227 HA -0.01 -0.03 0.33 -0.51 4.44 4.22 1nxhB1 PRO 227 HB2 -0.02 0.07 -0.09 -0.04 2.28 2.19 1nxhB1 PRO 227 HB3 -0.03 -0.02 -0.02 -0.04 2.02 1.91 1nxhB1 PRO 227 HG2 0.01 -0.11 -0.96 -0.04 2.03 0.93 1nxhB1 PRO 227 HG3 0.02 0.18 -0.09 -0.04 2.03 2.10 1nxhB1 PRO 227 HD2 0.10 -0.12 -0.92 -0.04 3.68 2.70 1nxhB1 PRO 227 HD3 0.08 0.24 -0.12 -0.04 3.65 3.81 1nxhB1 LEU 228 H -0.01 0.63 -0.33 -0.55 8.37 8.12 1nxhB1 LEU 228 HA -0.15 -0.09 0.41 -0.75 4.35 3.77 1nxhB1 LEU 228 HB2 -0.13 0.24 0.10 -0.04 1.64 1.81 1nxhB1 LEU 228 HB3 -0.54 -0.08 0.16 -0.04 1.64 1.14 1nxhB1 LEU 228 HG -0.03 0.08 0.04 -0.04 1.64 1.68 1nxhB1 LEU 228 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.94 1nxhB1 LEU 228 HD23 -0.13 -0.03 -0.02 -0.04 0.89 0.66 1nxhB1 SER 229 H -0.08 1.14 0.32 -0.55 8.46 9.29 1nxhB1 SER 229 HA -0.10 0.13 0.76 -0.75 4.49 4.53 1nxhB1 SER 229 HB2 -0.03 -0.09 0.18 -0.04 3.95 3.98 1nxhB1 SER 229 HB3 -0.03 0.33 0.12 -0.04 3.93 4.31 1nxhB1 ARG 230 H -0.12 0.13 0.02 -0.55 8.46 7.93 1nxhB1 ARG 230 HA -0.07 0.06 0.37 -0.75 4.34 3.94 1nxhB1 ARG 230 HB2 -0.12 0.01 0.06 -0.04 1.90 1.81 1nxhB1 ARG 230 HB3 -0.10 -0.00 0.14 -0.04 1.80 1.80 1nxhB1 ARG 230 HG2 -0.12 -0.03 0.07 -0.04 1.67 1.55 1nxhB1 ARG 230 HG3 -0.08 -0.00 0.07 -0.04 1.67 1.62 1nxhB1 ARG 230 HD2 -0.11 0.02 0.05 -0.04 3.22 3.14 1nxhB1 ARG 230 HD3 -0.12 0.02 0.04 -0.04 3.22 3.12 1nxhB1 GLU 231 H -0.12 0.16 -1.17 -0.55 8.60 6.92 1nxhB1 GLU 231 HA -0.07 0.21 0.75 -0.75 4.29 4.42 1nxhB1 GLU 231 HB2 -0.16 0.09 -0.04 -0.04 2.09 1.93 1nxhB1 GLU 231 HB3 -0.08 -0.02 0.03 -0.04 1.99 1.88 1nxhB1 GLU 231 HG2 -0.08 -0.02 -0.06 -0.04 2.34 2.14 1nxhB1 GLU 231 HG3 -0.09 0.07 -0.20 -0.04 2.34 2.08 1nxhB1 VAL 236 HA 0.13 0.08 0.21 -0.75 4.13 3.80 1nxhB1 VAL 236 HB 0.08 0.10 0.05 -0.04 2.12 2.31 1nxhB1 VAL 236 HG13 0.05 -0.04 0.06 -0.04 0.97 1.01 1nxhB1 VAL 236 HG23 0.12 0.01 -0.26 -0.04 0.95 0.78 1nxhB1 GLU 237 H 0.06 0.18 0.10 -0.55 8.60 8.39 1nxhB1 GLU 237 HA 0.05 0.05 0.36 -0.75 4.29 4.00 1nxhB1 GLU 237 HB2 0.03 0.02 0.15 -0.04 2.09 2.25 1nxhB1 GLU 237 HB3 0.04 -0.05 0.18 -0.04 1.99 2.12 1nxhB1 GLU 237 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 1nxhB1 GLU 237 HG3 0.03 0.02 -0.24 -0.04 2.34 2.10 1nxhB1 GLU 238 H 0.06 0.11 -0.14 -0.55 8.60 8.09 1nxhB1 GLU 238 HA 0.04 0.04 0.33 -0.75 4.29 3.95 1nxhB1 GLU 238 HB2 0.06 -0.00 0.12 -0.04 2.09 2.22 1nxhB1 GLU 238 HB3 0.09 0.03 0.04 -0.04 1.99 2.11 1nxhB1 GLU 238 HG2 0.05 0.01 -0.05 -0.04 2.34 2.31 1nxhB1 GLU 238 HG3 0.04 -0.01 0.03 -0.04 2.34 2.35 1nxhB1 PHE 239 H 0.22 0.14 -0.15 -0.55 8.34 8.00 1nxhB1 PHE 239 HA 0.02 -0.03 0.32 -0.75 4.62 4.18 1nxhB1 PHE 239 HB2 0.02 -0.00 0.06 -0.04 3.15 3.19 1nxhB1 PHE 239 HB3 0.04 0.15 0.08 -0.04 3.06 3.28 1nxhB1 PHE 239 HD2 0.04 0.03 0.02 -0.04 7.28 7.34 1nxhB1 PHE 239 HE2 0.05 -0.02 -0.08 -0.04 7.38 7.29 1nxhB1 PHE 239 HZ 0.04 -0.04 -0.05 -0.04 7.32 7.22 1nxhB1 GLN 240 H 0.10 0.55 -0.33 -0.55 8.47 8.25 1nxhB1 GLN 240 HA -0.14 -0.08 0.36 -0.75 4.36 3.75 1nxhB1 GLN 240 HB2 0.01 0.46 0.22 -0.04 2.15 2.80 1nxhB1 GLN 240 HB3 -0.04 -0.06 -0.02 -0.04 2.02 1.86 1nxhB1 GLN 240 HG2 0.06 -0.06 -0.00 -0.04 2.40 2.36 1nxhB1 GLN 240 HG3 0.05 -0.03 -0.07 -0.04 2.39 2.30 1nxhB1 GLN 240 HE21 -0.03 -0.02 -0.15 -0.04 6.97 6.74 1nxhB1 GLN 240 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.61 1nxhB1 ASP 241 H -0.01 0.42 0.02 -0.55 8.40 8.28 1nxhB1 ASP 241 HA -0.05 0.01 0.43 -0.75 4.63 4.27 1nxhB1 ASP 241 HB2 0.00 -0.00 0.11 -0.04 2.71 2.78 1nxhB1 ASP 241 HB3 -0.01 -0.06 0.08 -0.04 2.70 2.67 1nxhB1 ILE 242 H -0.03 0.40 -0.18 -0.55 8.25 7.90 1nxhB1 ILE 242 HA -0.01 -0.03 0.38 -0.75 4.18 3.76 1nxhB1 ILE 242 HB -0.05 0.08 0.09 -0.04 1.89 1.96 1nxhB1 ILE 242 HG12 0.08 0.18 -0.26 -0.04 1.49 1.45 1nxhB1 ILE 242 HG13 0.17 -0.10 -0.12 -0.04 1.21 1.13 1nxhB1 ILE 242 HG23 0.07 -0.04 -0.04 -0.04 0.93 0.88 1nxhB1 ILE 242 HD13 0.04 -0.05 -0.13 -0.04 0.88 0.70 1nxhB1 LEU 243 H -0.28 0.71 -0.06 -0.55 8.37 8.19 1nxhB1 LEU 243 HA -0.14 -0.12 0.32 -0.75 4.35 3.66 1nxhB1 LEU 243 HB2 -0.26 0.29 0.18 -0.04 1.64 1.81 1nxhB1 LEU 243 HB3 -0.17 -0.12 0.11 -0.04 1.64 1.42 1nxhB1 LEU 243 HG -1.06 0.09 -0.02 -0.04 1.64 0.60 1nxhB1 LEU 243 HD13 -0.32 -0.03 -0.07 -0.04 0.93 0.48 1nxhB1 LEU 243 HD23 -0.11 -0.03 -0.02 -0.04 0.89 0.68 1nxhB1 ASP 245 HA -0.03 -0.17 0.37 -0.75 4.63 4.05 1nxhB1 ASP 245 HB2 -0.02 -0.05 0.12 -0.04 2.71 2.72 1nxhB1 ASP 245 HB3 -0.02 0.07 0.21 -0.04 2.70 2.92 1nxhB1 LYS 246 H -0.04 0.70 -0.55 -0.55 8.42 7.99 1nxhB1 LYS 246 HA -0.00 0.03 0.68 -0.75 4.32 4.28 1nxhB1 LYS 246 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.95 1nxhB1 LYS 246 HB3 0.01 -0.14 -0.02 -0.04 1.79 1.61 1nxhB1 LYS 246 HG2 0.00 0.21 -0.02 -0.04 1.46 1.61 1nxhB1 LYS 246 HG3 0.02 -0.11 -0.05 -0.04 1.46 1.28 1nxhB1 LYS 246 HD2 0.02 -0.08 -0.03 -0.04 1.69 1.56 1nxhB1 LYS 246 HD3 0.01 0.07 -0.10 -0.04 1.68 1.62 1nxhB1 LYS 246 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.87 1nxhB1 LYS 246 HE3 0.02 0.03 -0.06 -0.04 2.99 2.93 1nxhB1 LEU 247 H -0.03 0.37 0.23 -0.55 8.37 8.40 1nxhB1 LEU 247 HA 0.01 -0.03 0.62 -0.75 4.35 4.20 1nxhB1 LEU 247 HB2 -0.02 0.10 0.17 -0.04 1.64 1.85 1nxhB1 LEU 247 HB3 0.01 -0.06 0.02 -0.04 1.64 1.56 1nxhB1 LEU 247 HG 0.04 -0.02 -0.03 -0.04 1.64 1.59 1nxhB1 LEU 247 HD13 0.11 -0.00 0.02 -0.04 0.93 1.01 1nxhB1 LEU 247 HD23 0.08 -0.03 -0.02 -0.04 0.89 0.89 1nxhB1 ASP 248 H -0.00 0.01 0.13 -0.55 8.40 8.00 1nxhB1 ASP 248 HA -0.03 0.30 0.57 -0.75 4.63 4.72 1nxhB1 ASP 248 HB2 -0.02 0.05 0.11 -0.04 2.71 2.82 1nxhB1 ASP 248 HB3 -0.01 0.07 0.09 -0.04 2.70 2.81 1nxhB1 SER 250 HA -0.01 0.01 0.28 -0.75 4.49 4.02 1nxhB1 SER 250 HB2 -0.00 0.03 -0.06 -0.04 3.95 3.88 1nxhB1 SER 250 HB3 -0.01 0.00 0.07 -0.04 3.93 3.96 1nxhB1 SER 251 H -0.00 0.16 -1.12 -0.55 8.46 6.94 1nxhB1 SER 251 HA 0.02 0.02 0.29 -0.75 4.49 4.07 1nxhB1 SER 251 HB2 0.01 0.26 0.15 -0.04 3.95 4.33 1nxhB1 SER 251 HB3 0.04 -0.03 0.01 -0.04 3.93 3.91 1nxhB1 LEU 252 H -0.03 0.58 0.07 -0.55 8.37 8.45 1nxhB1 LEU 252 HA -0.01 -0.02 0.36 -0.75 4.35 3.93 1nxhB1 LEU 252 HB2 -0.11 0.03 -0.07 -0.04 1.64 1.46 1nxhB1 LEU 252 HB3 -0.23 -0.06 -0.09 -0.04 1.64 1.21 1nxhB1 LEU 252 HG -0.20 0.04 -0.05 -0.04 1.64 1.39 1nxhB1 LEU 252 HD13 -0.48 -0.02 -0.01 -0.04 0.93 0.37 1nxhB1 LEU 252 HD23 -0.07 0.12 -0.10 -0.04 0.89 0.80 1nxhB1 GLU 253 H -0.02 0.20 -0.42 -0.55 8.60 7.81 1nxhB1 GLU 253 HA 0.05 0.02 0.59 -0.75 4.29 4.20 1nxhB1 GLU 253 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.05 1nxhB1 GLU 253 HB3 -0.00 0.07 0.21 -0.04 1.99 2.23 1nxhB1 GLU 253 HG2 0.01 -0.03 0.03 -0.04 2.34 2.30 1nxhB1 GLU 253 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1nxhB1 ALA 254 H 0.09 0.13 -0.20 -0.55 8.40 7.88 1nxhB1 ALA 254 HA 0.01 -0.04 0.36 -0.75 4.34 3.91 1nxhB1 ALA 254 HB3 0.01 0.09 0.03 -0.04 1.41 1.49 1nxhB1 LEU 255 H 0.04 0.31 0.18 -0.55 8.37 8.35 1nxhB1 LEU 255 HA -0.31 0.08 0.48 -0.75 4.35 3.85 1nxhB1 LEU 255 HB2 0.10 0.02 0.20 -0.04 1.64 1.92 1nxhB1 LEU 255 HB3 -1.68 -0.02 -0.02 -0.04 1.64 -0.12 1nxhB1 LEU 255 HG 0.07 0.38 -0.09 -0.04 1.64 1.96 1nxhB1 LEU 255 HD13 0.42 -0.01 -0.07 -0.04 0.93 1.23 1nxhB1 LEU 255 HD23 0.10 -0.02 -0.06 -0.04 0.89 0.87 1nxhB1 HIS 256 H -0.19 0.17 0.07 -0.55 8.41 7.92 1nxhB1 HIS 256 HA -0.77 0.05 0.30 -0.75 4.63 3.45 1nxhB1 HIS 256 HB2 -0.22 0.02 0.14 -0.04 3.26 3.16 1nxhB1 HIS 256 HB3 -0.17 0.05 0.02 -0.04 3.20 3.07 1nxhB1 HIS 256 HD2 -0.12 0.01 -0.09 -0.04 6.97 6.72 1nxhB1 HIS 256 HE1 -0.33 0.06 -1.31 -0.04 7.75 6.12 1nxhB1 PRO 257 HA 0.00 0.03 0.40 -0.51 4.44 4.36 1nxhB1 PRO 257 HB2 -0.02 0.08 0.07 -0.04 2.28 2.37 1nxhB1 PRO 257 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1nxhB1 PRO 257 HG2 0.00 0.10 -0.02 -0.04 2.03 2.07 1nxhB1 PRO 257 HG3 0.02 0.00 0.01 -0.04 2.03 2.02 1nxhB1 PRO 257 HD2 -0.08 0.39 -0.71 -0.04 3.68 3.24 1nxhB1 PRO 257 HD3 0.02 -0.01 -0.10 -0.04 3.65 3.52 1nxhB1 ARG 258 H -0.07 0.37 -0.04 -0.55 8.46 8.17 1nxhB1 ARG 258 HA 0.02 -0.02 0.38 -0.75 4.34 3.96 1nxhB1 ARG 258 HB2 -0.01 0.05 0.16 -0.04 1.90 2.06 1nxhB1 ARG 258 HB3 -0.01 0.13 0.11 -0.04 1.80 1.99 1nxhB1 ARG 258 HG2 0.07 -0.04 0.00 -0.04 1.67 1.67 1nxhB1 ARG 258 HG3 0.03 -0.04 0.04 -0.04 1.67 1.66 1nxhB1 ARG 258 HD2 0.09 0.04 -0.05 -0.04 3.22 3.26 1nxhB1 ARG 258 HD3 0.11 -0.03 -0.06 -0.04 3.22 3.19 1nxhB1 PHE 259 H -0.05 0.55 -0.47 -0.55 8.34 7.82 1nxhB1 PHE 259 HA -0.12 -0.01 0.38 -0.75 4.62 4.12 1nxhB1 PHE 259 HB2 -0.40 0.29 0.24 -0.04 3.15 3.24 1nxhB1 PHE 259 HB3 -0.34 -0.04 -0.07 -0.04 3.06 2.57 1nxhB1 PHE 259 HD2 -0.47 -0.03 -0.14 -0.04 7.28 6.61 1nxhB1 PHE 259 HE2 -0.25 -0.01 -0.08 -0.04 7.38 7.00 1nxhB1 PHE 259 HZ 0.16 0.02 -0.06 -0.04 7.32 7.39 1nxhB1 GLU 260 H -0.01 0.62 0.14 -0.55 8.60 8.80 1nxhB1 GLU 260 HA -0.04 0.02 0.51 -0.75 4.29 4.03 1nxhB1 GLU 260 HB2 -0.00 0.08 0.16 -0.04 2.09 2.28 1nxhB1 GLU 260 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.00 1nxhB1 GLU 260 HG2 -0.12 0.25 0.10 -0.04 2.34 2.53 1nxhB1 GLU 260 HG3 0.02 -0.08 0.00 -0.04 2.34 2.25 1nxhB1 SER 261 H 0.01 0.48 -0.25 -0.55 8.46 8.15 1nxhB1 SER 261 HA 0.00 0.06 0.54 -0.75 4.49 4.34 1nxhB1 SER 261 HB2 0.01 -0.07 0.15 -0.04 3.95 3.99 1nxhB1 SER 261 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1nxhB1 ALA 262 H 0.00 0.37 -0.46 -0.55 8.40 7.76 1nxhB1 ALA 262 HA -0.01 0.07 0.93 -0.75 4.34 4.58 1nxhB1 ALA 262 HB3 0.00 0.02 0.06 -0.04 1.41 1.44 1nxhB1 ARG 263 H -0.03 0.28 0.01 -0.55 8.46 8.17 1nxhB1 ARG 263 HA -0.07 0.02 0.42 -0.75 4.34 3.96 1nxhB1 ARG 263 HB2 -0.06 0.10 0.19 -0.04 1.90 2.10 1nxhB1 ARG 263 HB3 -0.03 0.07 0.13 -0.04 1.80 1.92 1nxhB1 ARG 263 HG2 -0.03 -0.02 -0.05 -0.04 1.67 1.53 1nxhB1 ARG 263 HG3 -0.06 -0.06 0.09 -0.04 1.67 1.60 1nxhB1 ARG 263 HD2 -0.10 0.05 0.05 -0.04 3.22 3.18 1nxhB1 ARG 263 HD3 -0.07 -0.01 0.05 -0.04 3.22 3.16 1nxhB1 PRO 264 HA 0.00 0.08 0.43 -0.51 4.44 4.45 1nxhB1 PRO 264 HB2 -0.00 -0.05 0.05 -0.04 2.28 2.24 1nxhB1 PRO 264 HB3 -0.00 0.03 0.02 -0.04 2.02 2.03 1nxhB1 PRO 264 HG2 -0.00 0.08 0.02 -0.04 2.03 2.08 1nxhB1 PRO 264 HG3 -0.00 0.07 0.02 -0.04 2.03 2.07 1nxhB1 PRO 264 HD2 -0.01 0.07 -0.33 -0.04 3.68 3.36 1nxhB1 PRO 264 HD3 -0.02 0.24 0.09 -0.04 3.65 3.93 1nxhB1 ARG 265 H -0.01 0.21 -0.12 -0.55 8.46 7.99 1nxhB1 ARG 265 HA -0.01 -0.01 0.37 -0.75 4.34 3.93 1nxhB1 ARG 265 HB2 -0.01 0.01 0.14 -0.04 1.90 2.00 1nxhB1 ARG 265 HB3 -0.01 0.15 0.19 -0.04 1.80 2.09 1nxhB1 ARG 265 HG2 -0.02 -0.00 -0.34 -0.04 1.67 1.26 1nxhB1 ARG 265 HG3 -0.02 -0.05 0.00 -0.04 1.67 1.57 1nxhB1 ARG 265 HD2 -0.01 0.04 0.00 -0.04 3.22 3.21 1nxhB1 ARG 265 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1nxhB1 CYS 266 H -0.03 0.71 -0.18 -0.55 8.50 8.46 1nxhB1 CYS 266 HA -0.03 -0.02 0.37 -0.75 4.58 4.14 1nxhB1 CYS 266 HB2 -0.06 0.15 0.09 -0.04 2.97 3.11 1nxhB1 CYS 266 HB3 -0.07 -0.05 0.00 -0.04 2.97 2.81 1nxhB1 ILE 267 H -0.00 0.48 -0.32 -0.55 8.25 7.86 1nxhB1 ILE 267 HA 0.03 0.03 0.63 -0.75 4.18 4.11 1nxhB1 ILE 267 HB 0.04 0.12 0.23 -0.04 1.89 2.23 1nxhB1 ILE 267 HG12 0.01 -0.10 0.03 -0.04 1.49 1.39 1nxhB1 ILE 267 HG13 -0.01 0.34 0.16 -0.04 1.21 1.65 1nxhB1 ILE 267 HG23 0.18 -0.04 -0.07 -0.04 0.93 0.96 1nxhB1 ILE 267 HD13 0.03 -0.04 -0.05 -0.04 0.88 0.78 1nxhB1 ARG 268 H 0.02 0.65 0.07 -0.55 8.46 8.64 1nxhB1 ARG 268 HA 0.05 0.01 0.39 -0.75 4.34 4.04 1nxhB1 ARG 268 HB2 0.00 0.13 0.17 -0.04 1.90 2.16 1nxhB1 ARG 268 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 1nxhB1 ARG 268 HG2 0.02 0.01 -0.02 -0.04 1.67 1.64 1nxhB1 ARG 268 HG3 0.01 0.08 0.00 -0.04 1.67 1.73 1nxhB1 ARG 268 HD2 0.00 -0.01 -0.10 -0.04 3.22 3.07 1nxhB1 ARG 268 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.13 1nxhB1 GLU 269 H 0.01 0.62 -0.20 -0.55 8.60 8.48 1nxhB1 GLU 269 HA 0.03 -0.04 0.28 -0.75 4.29 3.81 1nxhB1 GLU 269 HB2 -0.01 0.16 0.11 -0.04 2.09 2.31 1nxhB1 GLU 269 HB3 0.00 -0.05 -0.02 -0.04 1.99 1.89 1nxhB1 GLU 269 HG2 -0.03 -0.08 0.01 -0.04 2.34 2.20 1nxhB1 GLU 269 HG3 -0.02 0.26 0.05 -0.04 2.34 2.59 1nxhB1 LYS 270 H 0.03 0.44 -0.24 -0.55 8.42 8.09 1nxhB1 LYS 270 HA 0.03 -0.03 0.43 -0.75 4.32 3.99 1nxhB1 LYS 270 HB2 -0.07 0.17 0.23 -0.04 1.87 2.16 1nxhB1 LYS 270 HB3 0.09 0.08 0.16 -0.04 1.79 2.08 1nxhB1 LYS 270 HG2 -0.38 -0.04 -0.02 -0.04 1.46 0.97 1nxhB1 LYS 270 HG3 -0.06 -0.07 0.10 -0.04 1.46 1.39 1nxhB1 LYS 270 HD2 -0.17 0.01 0.04 -0.04 1.69 1.54 1nxhB1 LYS 270 HD3 -0.36 0.03 0.03 -0.04 1.68 1.34 1nxhB1 LYS 270 HE2 -0.29 0.01 0.02 -0.04 2.99 2.70 1nxhB1 LYS 270 HE3 -0.65 -0.04 0.01 -0.04 2.99 2.27 1nxhB1 LEU 271 H 0.14 0.77 -0.09 -0.55 8.37 8.65 1nxhB1 LEU 271 HA 0.14 -0.04 0.36 -0.75 4.35 4.05 1nxhB1 LEU 271 HB2 0.09 0.15 0.25 -0.04 1.64 2.09 1nxhB1 LEU 271 HB3 0.06 -0.06 -0.04 -0.04 1.64 1.55 1nxhB1 LEU 271 HG 0.18 0.09 -0.02 -0.04 1.64 1.86 1nxhB1 LEU 271 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 1nxhB1 LEU 271 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.67 1nxhB1 HIS 272 H 0.16 0.87 0.03 -0.55 8.41 8.92 1nxhB1 HIS 272 HA 0.01 -0.04 0.27 -0.75 4.63 4.12 1nxhB1 HIS 272 HB2 -0.00 0.02 0.03 -0.04 3.26 3.27 1nxhB1 HIS 272 HB3 -0.01 0.15 0.09 -0.04 3.20 3.39 1nxhB1 HIS 272 HD2 -0.05 0.03 -0.15 -0.04 6.97 6.74 1nxhB1 HIS 272 HE1 -0.04 0.03 -0.12 -0.04 7.75 7.58 1nxhB1 SER 273 H 0.11 0.57 -0.36 -0.55 8.46 8.22 1nxhB1 SER 273 HA -0.03 -0.10 0.38 -0.75 4.49 3.99 1nxhB1 SER 273 HB2 0.05 0.16 0.16 -0.04 3.95 4.29 1nxhB1 SER 273 HB3 0.05 0.03 0.27 -0.04 3.93 4.24 1nxhB1 ASP 274 H 0.08 0.71 0.20 -0.55 8.40 8.84 1nxhB1 ASP 274 HA 0.06 -0.04 0.39 -0.75 4.63 4.29 1nxhB1 ASP 274 HB2 0.13 0.07 0.12 -0.04 2.71 2.99 1nxhB1 ASP 274 HB3 0.10 -0.07 0.06 -0.04 2.70 2.75 1nxhB1 LEU 275 H 0.02 0.72 -0.53 -0.55 8.37 8.03 1nxhB1 LEU 275 HA 0.03 0.10 0.64 -0.75 4.35 4.37 1nxhB1 LEU 275 HB2 -0.01 0.08 -0.02 -0.04 1.64 1.65 1nxhB1 LEU 275 HB3 0.01 -0.07 0.11 -0.04 1.64 1.65 1nxhB1 LEU 275 HG 0.02 0.02 -0.08 -0.04 1.64 1.56 1nxhB1 LEU 275 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 1nxhB1 LEU 275 HD23 0.01 0.00 -0.17 -0.04 0.89 0.70 1nxhB1 GLN 276 H 0.03 0.56 -0.34 -0.55 8.47 8.18 1nxhB1 GLN 276 HA 0.13 0.01 0.40 -0.75 4.36 4.14 1nxhB1 GLN 276 HB2 0.10 0.13 -0.03 -0.04 2.15 2.31 1nxhB1 GLN 276 HB3 0.29 -0.13 0.24 -0.04 2.02 2.37 1nxhB1 GLN 276 HG2 0.07 0.10 -0.12 -0.04 2.40 2.41 1nxhB1 GLN 276 HG3 0.07 -0.04 0.00 -0.04 2.39 2.38 1nxhB1 GLN 276 HE21 0.24 -0.01 0.04 -0.04 6.97 7.20 1nxhB1 GLN 276 HE22 0.27 -0.07 0.07 -0.04 7.69 7.92 1nxhB1 LEU 277 H -0.21 0.71 -0.24 -0.55 8.37 8.09 1nxhB1 LEU 277 HA -0.09 0.06 0.47 -0.75 4.35 4.04 1nxhB1 LEU 277 HB2 -0.88 0.07 0.06 -0.04 1.64 0.85 1nxhB1 LEU 277 HB3 -0.19 -0.10 0.06 -0.04 1.64 1.37 1nxhB1 LEU 277 HG -0.09 0.10 -0.08 -0.04 1.64 1.52 1nxhB1 LEU 277 HD13 0.07 -0.04 -0.06 -0.04 0.93 0.85 1nxhB1 LEU 277 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 1nxhB1 CYS 278 H -0.34 0.17 -0.34 -0.55 8.50 7.44 1nxhB1 CYS 278 HA -0.18 0.06 0.43 -0.75 4.58 4.13 1nxhB1 CYS 278 HB2 -0.35 0.02 0.04 -0.04 2.97 2.64 1nxhB1 CYS 278 HB3 -0.99 0.02 -0.02 -0.04 2.97 1.94 1nxhB1 TRP 279 H -0.17 0.23 -0.22 -0.55 7.97 7.26 1nxhB1 TRP 279 HA -0.01 0.10 0.65 -0.75 4.62 4.60 1nxhB1 TRP 279 HB2 -0.03 0.10 0.17 -0.04 3.23 3.43 1nxhB1 TRP 279 HB3 -0.02 0.02 0.01 -0.04 3.23 3.20 1nxhB1 TRP 279 HD1 -0.04 0.06 0.10 -0.04 7.22 7.30 1nxhB1 TRP 279 HE1 -0.02 0.02 0.01 -0.04 10.20 10.16 1nxhB1 TRP 279 HE3 -0.01 0.02 0.00 -0.04 7.59 7.56 1nxhB1 TRP 279 HZ2 -0.00 0.00 -0.02 -0.04 7.44 7.37 1nxhB1 TRP 279 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.08 1nxhB1 TRP 279 HH2 -0.00 -0.00 -0.02 -0.04 7.19 7.12 1nxhB1 LEU 280 H 0.17 0.49 0.17 -0.55 8.37 8.66 1nxhB1 LEU 280 HA 0.09 0.03 0.39 -0.75 4.35 4.10 1nxhB1 LEU 280 HB2 0.03 -0.01 0.06 -0.04 1.64 1.68 1nxhB1 LEU 280 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 1nxhB1 LEU 280 HG 0.12 0.06 0.18 -0.04 1.64 1.96 1nxhB1 LEU 280 HD13 0.03 0.04 -0.04 -0.04 0.93 0.91 1nxhB1 LEU 280 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 1nxhB1 VAL 281 H 0.01 0.14 -0.65 -0.55 8.24 7.18 1nxhB1 VAL 281 HA 0.03 0.22 1.11 -0.75 4.13 4.74 1nxhB1 VAL 281 HB 0.06 -0.01 0.16 -0.04 2.12 2.30 1nxhB1 VAL 281 HG13 0.04 0.02 -0.16 -0.04 0.97 0.83 1nxhB1 VAL 281 HG23 0.04 -0.02 -0.15 -0.04 0.95 0.77 1nxhB1 ASP 282 H 0.01 0.19 0.08 -0.55 8.40 8.14 1nxhB1 ASP 282 HA -0.00 -0.04 0.33 -0.75 4.63 4.17 1nxhB1 ASP 282 HB2 -0.10 0.24 0.27 -0.04 2.71 3.08 1nxhB1 ASP 282 HB3 -0.06 -0.04 0.05 -0.04 2.70 2.61 1nxhB1 VAL 283 H -0.02 0.24 -0.21 -0.55 8.24 7.70 1nxhB1 VAL 283 HA 0.02 0.13 0.65 -0.75 4.13 4.19 1nxhB1 VAL 283 HB 0.19 0.03 0.24 -0.04 2.12 2.53 1nxhB1 VAL 283 HG13 0.21 -0.02 0.06 -0.04 0.97 1.18 1nxhB1 VAL 283 HG23 -0.09 -0.01 -0.03 -0.04 0.95 0.78 1nxhB1 GLU 285 HA 0.03 0.00 0.28 -0.75 4.29 3.84 1nxhB1 GLU 285 HB2 0.02 -0.05 0.23 -0.04 2.09 2.25 1nxhB1 GLU 285 HB3 0.02 -0.14 0.17 -0.04 1.99 2.00 1nxhB1 GLU 285 HG2 0.02 -0.11 -0.05 -0.04 2.34 2.16 1nxhB1 GLU 285 HG3 0.02 0.25 -0.64 -0.04 2.34 1.93 1nxhB1 ILE 286 H 0.04 0.47 0.30 -0.55 8.25 8.51 1nxhB1 ILE 286 HA 0.02 0.03 0.59 -0.75 4.18 4.07 1nxhB1 ILE 286 HB 0.02 -0.01 0.13 -0.04 1.89 2.00 1nxhB1 ILE 286 HG12 0.02 -0.05 0.02 -0.04 1.49 1.44 1nxhB1 ILE 286 HG13 0.03 0.10 0.02 -0.04 1.21 1.33 1nxhB1 ILE 286 HG23 0.00 -0.02 0.09 -0.04 0.93 0.96 1nxhB1 ILE 286 HD13 0.03 -0.03 0.00 -0.04 0.88 0.84 1nxhB1 ILE 287 H 0.03 0.48 -0.01 -0.55 8.25 8.20 1nxhB1 ILE 287 HA 0.02 0.16 0.93 -0.75 4.18 4.53 1nxhB1 ILE 287 HB 0.02 -0.01 -0.10 -0.04 1.89 1.76 1nxhB1 ILE 287 HG12 0.01 0.14 -0.19 -0.04 1.49 1.42 1nxhB1 ILE 287 HG13 0.02 -0.03 -0.26 -0.04 1.21 0.90 1nxhB1 ILE 287 HG23 0.02 0.01 -0.19 -0.04 0.93 0.74 1nxhB1 ILE 287 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.75 1nxhB1 SER 288 H 0.01 0.15 0.09 -0.55 8.46 8.17 1nxhB1 SER 288 HA 0.01 0.18 0.40 -0.75 4.49 4.33 1nxhB1 SER 288 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1nxhB1 SER 288 HB3 0.01 0.17 0.13 -0.04 3.93 4.20 1nxhB1 VAL 289 H 0.01 0.22 0.17 -0.55 8.24 8.10 1nxhB1 VAL 289 HA 0.02 0.13 0.36 -0.75 4.13 3.89 1nxhB1 VAL 289 HB 0.01 -0.05 0.14 -0.04 2.12 2.17 1nxhB1 VAL 289 HG13 0.00 0.01 -0.13 -0.04 0.97 0.80 1nxhB1 VAL 289 HG23 0.01 0.04 0.05 -0.04 0.95 1.01 1nxhB1 ASP 290 H 0.01 0.10 -0.16 -0.55 8.40 7.80 1nxhB1 ASP 290 HA 0.01 0.06 0.33 -0.75 4.63 4.27 1nxhB1 ASP 290 HB2 0.01 -0.04 0.08 -0.04 2.71 2.71 1nxhB1 ASP 290 HB3 0.01 0.07 -0.07 -0.04 2.70 2.66 1nxhB1 ASP 291 H 0.01 0.05 -0.27 -0.55 8.40 7.65 1nxhB1 ASP 291 HA 0.01 0.02 0.33 -0.75 4.63 4.24 1nxhB1 ASP 291 HB2 0.02 0.10 0.10 -0.04 2.71 2.89 1nxhB1 ASP 291 HB3 0.02 0.05 -0.02 -0.04 2.70 2.70 1nxhB1 ALA 292 H 0.02 0.62 -0.25 -0.55 8.40 8.25 1nxhB1 ALA 292 HA 0.03 -0.00 0.27 -0.75 4.34 3.89 1nxhB1 ALA 292 HB3 0.05 0.02 0.01 -0.04 1.41 1.45 1nxhB1 GLU 293 H 0.02 0.82 0.02 -0.55 8.60 8.92 1nxhB1 GLU 293 HA 0.02 -0.01 0.39 -0.75 4.29 3.93 1nxhB1 GLU 293 HB2 0.01 0.06 0.13 -0.04 2.09 2.24 1nxhB1 GLU 293 HB3 0.00 -0.04 0.00 -0.04 1.99 1.91 1nxhB1 GLU 293 HG2 0.01 0.08 0.04 -0.04 2.34 2.43 1nxhB1 GLU 293 HG3 -0.00 -0.05 -0.04 -0.04 2.34 2.21 1nxhB1 ALA 294 H 0.01 0.64 -0.13 -0.55 8.40 8.37 1nxhB1 ALA 294 HA 0.01 -0.05 0.38 -0.75 4.34 3.92 1nxhB1 ALA 294 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 1nxhB1 LEU 295 H 0.01 0.68 -0.03 -0.55 8.37 8.49 1nxhB1 LEU 295 HA 0.01 -0.06 0.36 -0.75 4.35 3.90 1nxhB1 LEU 295 HB2 0.01 0.00 0.05 -0.04 1.64 1.67 1nxhB1 LEU 295 HB3 0.02 0.14 0.12 -0.04 1.64 1.88 1nxhB1 LEU 295 HG 0.02 -0.01 -0.27 -0.04 1.64 1.33 1nxhB1 LEU 295 HD13 -0.00 -0.04 0.03 -0.04 0.93 0.87 1nxhB1 LEU 295 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 1nxhB1 LYS 296 H 0.02 0.66 -0.19 -0.55 8.42 8.37 1nxhB1 LYS 296 HA 0.02 -0.03 0.39 -0.75 4.32 3.95 1nxhB1 LYS 296 HB2 0.04 0.19 0.16 -0.04 1.87 2.22 1nxhB1 LYS 296 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.71 1nxhB1 LYS 296 HG2 0.05 -0.07 0.05 -0.04 1.46 1.46 1nxhB1 LYS 296 HG3 0.06 -0.04 0.03 -0.04 1.46 1.46 1nxhB1 LYS 296 HD2 0.17 -0.07 -0.05 -0.04 1.69 1.70 1nxhB1 LYS 296 HD3 0.10 0.10 -0.08 -0.04 1.68 1.76 1nxhB1 LYS 296 HE2 0.04 0.03 -0.10 -0.04 2.99 2.91 1nxhB1 LYS 296 HE3 0.02 -0.04 -0.07 -0.04 2.99 2.86 1nxhB1 ASP 297 H 0.01 0.62 -0.18 -0.55 8.40 8.30 1nxhB1 ASP 297 HA 0.01 -0.03 0.41 -0.75 4.63 4.26 1nxhB1 ASP 297 HB2 0.00 0.25 0.32 -0.04 2.71 3.25 1nxhB1 ASP 297 HB3 0.00 -0.08 0.03 -0.04 2.70 2.61 1nxhB1 GLU 298 H 0.00 0.56 0.07 -0.55 8.60 8.69 1nxhB1 GLU 298 HA -0.00 -0.01 0.32 -0.75 4.29 3.84 1nxhB1 GLU 298 HB2 -0.01 0.08 0.08 -0.04 2.09 2.21 1nxhB1 GLU 298 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 1nxhB1 GLU 298 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.27 1nxhB1 GLU 298 HG3 0.00 0.19 0.09 -0.04 2.34 2.58 1nxhB1 ILE 299 H -0.01 0.57 -0.21 -0.55 8.25 8.05 1nxhB1 ILE 299 HA -0.03 0.01 0.46 -0.75 4.18 3.87 1nxhB1 ILE 299 HB -0.02 0.07 0.02 -0.04 1.89 1.92 1nxhB1 ILE 299 HG12 -0.01 0.48 0.12 -0.04 1.49 2.04 1nxhB1 ILE 299 HG13 -0.03 -0.06 -0.01 -0.04 1.21 1.07 1nxhB1 ILE 299 HG23 -0.09 -0.02 -0.12 -0.04 0.93 0.65 1nxhB1 ILE 299 HD13 -0.03 -0.03 -0.13 -0.04 0.88 0.65 1nxhB1 THR 300 H 0.00 0.61 -0.11 -0.55 8.28 8.24 1nxhB1 THR 300 HA 0.02 -0.05 0.40 -0.75 4.39 4.01 1nxhB1 THR 300 HB 0.01 0.16 0.23 -0.04 4.32 4.68 1nxhB1 THR 300 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 1nxhB1 GLU 301 H 0.00 0.81 -0.12 -0.55 8.60 8.75 1nxhB1 GLU 301 HA 0.00 -0.03 0.29 -0.75 4.29 3.80 1nxhB1 GLU 301 HB2 -0.00 0.06 0.03 -0.04 2.09 2.14 1nxhB1 GLU 301 HB3 -0.00 0.10 0.07 -0.04 1.99 2.12 1nxhB1 GLU 301 HG2 -0.00 -0.05 -0.03 -0.04 2.34 2.22 1nxhB1 GLU 301 HG3 -0.00 -0.01 -0.05 -0.04 2.34 2.23 1nxhB1 LEU 302 H -0.01 0.45 -0.24 -0.55 8.37 8.02 1nxhB1 LEU 302 HA -0.01 -0.00 0.36 -0.75 4.35 3.95 1nxhB1 LEU 302 HB2 -0.02 0.18 0.23 -0.04 1.64 1.99 1nxhB1 LEU 302 HB3 -0.02 -0.12 -0.02 -0.04 1.64 1.44 1nxhB1 LEU 302 HG -0.02 0.31 0.12 -0.04 1.64 2.01 1nxhB1 LEU 302 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.82 1nxhB1 LEU 302 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 1nxhB1 VAL 303 H -0.01 0.60 0.04 -0.55 8.24 8.32 1nxhB1 VAL 303 HA 0.01 0.13 0.34 -0.75 4.13 3.86 1nxhB1 VAL 303 HB 0.04 0.09 0.12 -0.04 2.12 2.33 1nxhB1 VAL 303 HG13 0.10 -0.00 -0.05 -0.04 0.97 0.97 1nxhB1 VAL 303 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 1nxhB1 LEU 304 H 0.01 0.70 -0.38 -0.55 8.37 8.15 1nxhB1 LEU 304 HA 0.01 0.01 0.46 -0.75 4.35 4.07 1nxhB1 LEU 304 HB2 0.00 0.17 0.07 -0.04 1.64 1.84 1nxhB1 LEU 304 HB3 0.00 -0.09 0.10 -0.04 1.64 1.61 1nxhB1 LEU 304 HG 0.01 0.21 -0.00 -0.04 1.64 1.82 1nxhB1 LEU 304 HD13 0.00 -0.05 -0.08 -0.04 0.93 0.76 1nxhB1 LEU 304 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 1nxhB1 ALA 305 H 0.00 0.72 -0.31 -0.55 8.40 8.26 1nxhB1 ALA 305 HA 0.00 0.12 0.84 -0.75 4.34 4.54 1nxhB1 ALA 305 HB3 -0.00 -0.02 0.16 -0.04 1.41 1.52 1nxhB1 GLY 306 H 0.01 0.43 -0.34 -0.55 8.43 7.98 1nxhB1 GLY 306 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 1nxhB1 GLY 306 HA3 0.00 0.13 0.80 -0.51 4.01 4.43 1nxhB1 ARG 307 H 0.00 0.29 -0.30 -0.55 8.46 7.90 1nxhB1 ARG 307 HA -0.00 -0.03 0.30 -0.75 4.34 3.85 1nxhB1 ARG 307 HB2 -0.01 0.04 -0.11 -0.04 1.90 1.78 1nxhB1 ARG 307 HB3 -0.01 -0.01 -0.64 -0.04 1.80 1.10 1nxhB1 ARG 307 HG2 -0.04 -0.04 -0.21 -0.04 1.67 1.34 1nxhB1 ARG 307 HG3 -0.02 0.05 -0.52 -0.04 1.67 1.13 1nxhB1 ARG 307 HD2 -0.03 0.03 -0.09 -0.04 3.22 3.09 1nxhB1 ARG 307 HD3 -0.04 -0.03 -0.23 -0.04 3.22 2.88 1nxhB1 GLU 308 H 0.00 0.08 0.16 -0.55 8.60 8.30 1nxhB1 GLU 308 HA 0.04 0.19 0.53 -0.75 4.29 4.29 1nxhB1 GLU 308 HB2 0.01 -0.11 0.21 -0.04 2.09 2.16 1nxhB1 GLU 308 HB3 0.03 -0.05 0.08 -0.04 1.99 2.00 1nxhB1 GLU 308 HG2 0.01 0.03 0.13 -0.04 2.34 2.47 1nxhB1 GLU 308 HG3 0.01 -0.00 0.08 -0.04 2.34 2.39 1nxhB1 TYR 309 H 0.14 0.29 0.22 -0.55 8.29 8.39 1nxhB1 TYR 309 HA -0.01 0.08 0.31 -0.75 4.56 4.18 1nxhB1 TYR 309 HB2 -0.02 0.12 0.17 -0.04 3.06 3.29 1nxhB1 TYR 309 HB3 -0.01 -0.08 0.15 -0.04 2.98 3.00 1nxhB1 TYR 309 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.01 1nxhB1 TYR 309 HE2 -0.00 0.04 -0.05 -0.04 6.85 6.79 1nxhB1 SER 310 H 0.17 0.12 -0.17 -0.55 8.46 8.03 1nxhB1 SER 310 HA 0.08 0.07 0.35 -0.75 4.49 4.23 1nxhB1 SER 310 HB2 0.08 0.06 0.10 -0.04 3.95 4.14 1nxhB1 SER 310 HB3 0.04 -0.08 0.08 -0.04 3.93 3.93 1nxhB1 GLU 311 H -0.01 0.07 -0.14 -0.55 8.60 7.98 1nxhB1 GLU 311 HA -0.04 0.02 0.41 -0.75 4.29 3.93 1nxhB1 GLU 311 HB2 -0.03 0.03 0.10 -0.04 2.09 2.16 1nxhB1 GLU 311 HB3 -0.03 -0.01 0.06 -0.04 1.99 1.98 1nxhB1 GLU 311 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1nxhB1 GLU 311 HG3 -0.00 -0.06 0.11 -0.04 2.34 2.35 1nxhB1 ALA 312 H -0.09 0.79 -0.17 -0.55 8.40 8.38 1nxhB1 ALA 312 HA -0.08 -0.03 0.39 -0.75 4.34 3.86 1nxhB1 ALA 312 HB3 -0.14 0.00 -0.06 -0.04 1.41 1.18 1nxhB1 LEU 313 H -0.35 0.95 -0.00 -0.55 8.37 8.43 1nxhB1 LEU 313 HA -0.24 -0.01 0.38 -0.75 4.35 3.72 1nxhB1 LEU 313 HB2 -0.69 -0.00 0.05 -0.04 1.64 0.96 1nxhB1 LEU 313 HB3 -0.19 0.14 0.10 -0.04 1.64 1.66 1nxhB1 LEU 313 HG -0.06 -0.01 -0.16 -0.04 1.64 1.38 1nxhB1 LEU 313 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.76 1nxhB1 LEU 313 HD23 0.10 -0.00 -0.03 -0.04 0.89 0.92 1nxhB1 SER 314 H -0.10 0.44 -0.25 -0.55 8.46 8.00 1nxhB1 SER 314 HA -0.07 0.01 0.43 -0.75 4.49 4.11 1nxhB1 SER 314 HB2 -0.06 0.24 0.20 -0.04 3.95 4.29 1nxhB1 SER 314 HB3 -0.06 -0.06 0.05 -0.04 3.93 3.82 1nxhB1 GLU 315 H -0.08 0.43 -0.13 -0.55 8.60 8.27 1nxhB1 GLU 315 HA -0.06 0.00 0.48 -0.75 4.29 3.96 1nxhB1 GLU 315 HB2 -0.05 -0.01 0.12 -0.04 2.09 2.11 1nxhB1 GLU 315 HB3 -0.06 0.19 0.17 -0.04 1.99 2.25 1nxhB1 GLU 315 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.24 1nxhB1 GLU 315 HG3 -0.04 -0.02 -0.22 -0.04 2.34 2.03 1nxhB1 GLY 316 H -0.08 0.52 -0.19 -0.55 8.43 8.13 1nxhB1 GLY 316 HA2 -0.03 -0.00 0.44 -0.51 4.01 3.91 1nxhB1 GLY 316 HA3 -0.05 0.06 0.27 -0.51 4.01 3.79 1nxhB1 ARG 317 H -0.06 0.55 -0.15 -0.55 8.46 8.25 1nxhB1 ARG 317 HA 0.04 0.03 0.40 -0.75 4.34 4.06 1nxhB1 ARG 317 HB2 -0.05 0.12 0.17 -0.04 1.90 2.10 1nxhB1 ARG 317 HB3 -0.16 0.06 0.10 -0.04 1.80 1.76 1nxhB1 ARG 317 HG2 0.09 -0.05 0.02 -0.04 1.67 1.68 1nxhB1 ARG 317 HG3 0.08 0.03 0.05 -0.04 1.67 1.79 1nxhB1 ARG 317 HD2 -0.08 -0.02 0.00 -0.04 3.22 3.09 1nxhB1 ARG 317 HD3 0.07 -0.02 0.01 -0.04 3.22 3.24 1nxhB1 ARG 318 H -0.11 0.47 -0.22 -0.55 8.46 8.05 1nxhB1 ARG 318 HA -0.20 -0.01 0.37 -0.75 4.34 3.74 1nxhB1 ARG 318 HB2 -0.09 0.10 0.20 -0.04 1.90 2.06 1nxhB1 ARG 318 HB3 -0.06 0.19 0.26 -0.04 1.80 2.16 1nxhB1 ARG 318 HG2 -0.04 -0.02 -0.10 -0.04 1.67 1.46 1nxhB1 ARG 318 HG3 -0.07 -0.03 0.03 -0.04 1.67 1.55 1nxhB1 ARG 318 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.17 1nxhB1 ARG 318 HD3 -0.04 -0.03 -0.00 -0.04 3.22 3.11 1nxhB1 ARG 319 H -0.03 0.61 0.01 -0.55 8.46 8.51 1nxhB1 ARG 319 HA 0.01 -0.02 0.32 -0.75 4.34 3.89 1nxhB1 ARG 319 HB2 0.00 0.09 0.06 -0.04 1.90 2.01 1nxhB1 ARG 319 HB3 0.00 -0.06 0.07 -0.04 1.80 1.77 1nxhB1 ARG 319 HG2 -0.01 -0.07 0.06 -0.04 1.67 1.61 1nxhB1 ARG 319 HG3 -0.02 0.37 0.14 -0.04 1.67 2.12 1nxhB1 ARG 319 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.15 1nxhB1 ARG 319 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.14 1nxhB1 LEU 320 H 0.04 0.44 -0.64 -0.55 8.37 7.67 1nxhB1 LEU 320 HA 0.05 -0.04 0.41 -0.75 4.35 4.02 1nxhB1 LEU 320 HB2 0.07 0.19 0.15 -0.04 1.64 2.00 1nxhB1 LEU 320 HB3 0.22 0.09 0.21 -0.04 1.64 2.12 1nxhB1 LEU 320 HG 0.04 -0.07 -0.01 -0.04 1.64 1.57 1nxhB1 LEU 320 HD13 0.06 0.01 -0.00 -0.04 0.93 0.96 1nxhB1 LEU 320 HD23 0.02 -0.04 -0.17 -0.04 0.89 0.66 1nxhB1 HIS 321 H 0.36 0.75 0.13 -0.55 8.41 9.10 1nxhB1 HIS 321 HA -0.00 -0.05 0.37 -0.75 4.63 4.20 1nxhB1 HIS 321 HB2 -0.01 0.15 0.20 -0.04 3.26 3.57 1nxhB1 HIS 321 HB3 -0.00 -0.07 0.01 -0.04 3.20 3.10 1nxhB1 HIS 321 HD2 -0.01 -0.04 0.00 -0.04 6.97 6.88 1nxhB1 HIS 321 HE1 -0.00 -0.03 0.01 -0.04 7.75 7.68 1nxhB1 GLU 322 H 0.09 0.51 -0.33 -0.55 8.60 8.32 1nxhB1 GLU 322 HA 0.04 -0.02 0.29 -0.75 4.29 3.85 1nxhB1 GLU 322 HB2 0.02 -0.06 0.04 -0.04 2.09 2.05 1nxhB1 GLU 322 HB3 0.03 0.26 0.15 -0.04 1.99 2.38 1nxhB1 GLU 322 HG2 0.02 0.05 -0.37 -0.04 2.34 2.00 1nxhB1 GLU 322 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 1nxhB1 ILE 323 H 0.03 0.48 -0.07 -0.55 8.25 8.14 1nxhB1 ILE 323 HA 0.01 -0.05 0.30 -0.75 4.18 3.69 1nxhB1 ILE 323 HB 0.02 0.04 0.09 -0.04 1.89 1.99 1nxhB1 ILE 323 HG12 0.02 -0.13 0.10 -0.04 1.49 1.44 1nxhB1 ILE 323 HG13 0.03 0.54 0.43 -0.04 1.21 2.16 1nxhB1 ILE 323 HG23 0.01 -0.04 0.00 -0.04 0.93 0.86 1nxhB1 ILE 323 HD13 0.02 -0.07 -0.06 -0.04 0.88 0.73 1nxhB1 LEU 324 H 0.02 0.58 -0.13 -0.55 8.37 8.29 1nxhB1 LEU 324 HA -0.00 0.01 0.42 -0.75 4.35 4.02 1nxhB1 LEU 324 HB2 -0.04 0.12 0.13 -0.04 1.64 1.81 1nxhB1 LEU 324 HB3 -0.05 -0.08 -0.01 -0.04 1.64 1.47 1nxhB1 LEU 324 HG -0.01 0.04 -0.05 -0.04 1.64 1.58 1nxhB1 LEU 324 HD13 -0.11 -0.03 -0.06 -0.04 0.93 0.69 1nxhB1 LEU 324 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1nxhB1 ARG 325 H 0.01 0.63 -0.25 -0.55 8.46 8.30 1nxhB1 ARG 325 HA -0.00 0.02 0.72 -0.75 4.34 4.32 1nxhB1 ARG 325 HB2 0.01 -0.11 0.19 -0.04 1.90 1.95 1nxhB1 ARG 325 HB3 0.00 -0.09 0.07 -0.04 1.80 1.74 1nxhB1 ARG 325 HG2 0.03 0.70 0.15 -0.04 1.67 2.51 1nxhB1 ARG 325 HG3 0.02 0.10 0.18 -0.04 1.67 1.93 1nxhB1 ARG 325 HD2 0.02 -0.08 0.02 -0.04 3.22 3.15 1nxhB1 ARG 325 HD3 0.05 -0.06 -0.07 -0.04 3.22 3.09 1nxhB1 SER 326 H 0.00 0.41 -0.50 -0.55 8.46 7.83 1nxhB1 SER 326 HA 0.01 0.09 0.56 -0.75 4.49 4.39 1nxhB1 SER 326 HB2 0.01 0.12 -0.16 -0.04 3.95 3.88 1nxhB1 SER 326 HB3 0.01 0.26 0.12 -0.04 3.93 4.27