============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 5 1.000 -11.189 -2.606 -4.061 -99.200 -91.000 HIS 9 0.900 -2.548 -5.571 -6.182 -99.200 -91.000 HIS 37 0.900 -1.677 1.702 8.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx4A12 GLY 1 HA2 0.08 0.03 0.14 -0.51 4.01 3.76 2jx4A12 GLY 1 HA3 0.22 0.10 0.14 -0.51 4.01 3.95 2jx4A12 VAL 226 H -0.14 0.30 0.12 -0.55 8.24 7.97 2jx4A12 VAL 226 HA -0.83 0.04 0.27 -0.75 4.13 2.85 2jx4A12 VAL 226 HB -0.13 0.01 -0.06 -0.04 2.12 1.89 2jx4A12 VAL 226 HG13 -0.39 0.02 0.06 -0.04 0.97 0.62 2jx4A12 VAL 226 HG23 -0.16 0.02 0.06 -0.04 0.95 0.83 2jx4A12 LEU 227 H 0.05 0.30 0.25 -0.55 8.37 8.42 2jx4A12 LEU 227 HA 0.05 0.19 0.52 -0.75 4.35 4.36 2jx4A12 LEU 227 HB2 0.04 0.05 -0.01 -0.04 1.64 1.69 2jx4A12 LEU 227 HB3 0.02 0.07 0.11 -0.04 1.64 1.81 2jx4A12 LEU 227 HG 0.02 0.07 0.06 -0.04 1.64 1.76 2jx4A12 LEU 227 HD13 -0.00 -0.02 0.12 -0.04 0.93 0.98 2jx4A12 LEU 227 HD23 0.06 -0.06 0.16 -0.04 0.89 1.01 2jx4A12 ILE 228 H 0.19 0.15 -0.04 -0.55 8.25 8.00 2jx4A12 ILE 228 HA 0.07 0.19 0.78 -0.75 4.18 4.46 2jx4A12 ILE 228 HB 0.01 0.16 0.13 -0.04 1.89 2.15 2jx4A12 ILE 228 HG12 0.03 0.09 -0.03 -0.04 1.49 1.55 2jx4A12 ILE 228 HG13 0.29 -0.12 -0.18 -0.04 1.21 1.16 2jx4A12 ILE 228 HG23 0.07 0.02 0.05 -0.04 0.93 1.03 2jx4A12 ILE 228 HD13 -0.29 0.02 -0.34 -0.04 0.88 0.23 2jx4A12 PHE 229 H 0.53 0.02 -0.47 -0.55 8.34 7.88 2jx4A12 PHE 229 HA -0.03 0.11 0.47 -0.75 4.62 4.42 2jx4A12 PHE 229 HB2 -0.05 0.36 0.11 -0.04 3.15 3.52 2jx4A12 PHE 229 HB3 -0.09 0.03 0.03 -0.04 3.06 2.99 2jx4A12 PHE 229 HD2 -0.04 -0.13 -0.04 -0.04 7.28 7.03 2jx4A12 PHE 229 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.23 2jx4A12 PHE 229 HZ -0.02 0.14 -0.07 -0.04 7.32 7.34 2jx4A12 ARG 230 H 0.15 0.04 -0.82 -0.55 8.46 7.28 2jx4A12 ARG 230 HA 0.11 0.10 0.46 -0.75 4.34 4.25 2jx4A12 ARG 230 HB2 0.07 0.07 0.24 -0.04 1.90 2.24 2jx4A12 ARG 230 HB3 0.07 -0.00 -0.02 -0.04 1.80 1.80 2jx4A12 ARG 230 HG2 0.06 -0.01 0.03 -0.04 1.67 1.71 2jx4A12 ARG 230 HG3 0.04 0.01 -0.00 -0.04 1.67 1.68 2jx4A12 ARG 230 HD2 0.04 -0.00 0.08 -0.04 3.22 3.29 2jx4A12 ARG 230 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 2jx4A12 GLU 231 H 0.08 0.01 -0.46 -0.55 8.60 7.69 2jx4A12 GLU 231 HA 0.05 0.09 0.53 -0.75 4.29 4.21 2jx4A12 GLU 231 HB2 0.03 0.12 0.29 -0.04 2.09 2.49 2jx4A12 GLU 231 HB3 0.03 -0.02 0.11 -0.04 1.99 2.07 2jx4A12 GLU 231 HG2 0.05 0.23 0.18 -0.04 2.34 2.77 2jx4A12 GLU 231 HG3 0.03 -0.02 0.05 -0.04 2.34 2.36 2jx4A12 ILE 232 H 0.03 0.72 -0.02 -0.55 8.25 8.43 2jx4A12 ILE 232 HA 0.02 0.11 0.50 -0.75 4.18 4.04 2jx4A12 ILE 232 HB -0.06 0.05 0.08 -0.04 1.89 1.92 2jx4A12 ILE 232 HG12 0.00 -0.04 0.08 -0.04 1.49 1.49 2jx4A12 ILE 232 HG13 -0.04 0.02 -0.00 -0.04 1.21 1.14 2jx4A12 ILE 232 HG23 -0.03 0.01 0.08 -0.04 0.93 0.95 2jx4A12 ILE 232 HD13 0.07 0.01 -0.24 -0.04 0.88 0.68 2jx4A12 HIS 233 H 0.16 0.25 -0.60 -0.55 8.41 7.67 2jx4A12 HIS 233 HA 0.01 0.05 0.48 -0.75 4.63 4.42 2jx4A12 HIS 233 HB2 0.05 0.34 0.26 -0.04 3.26 3.86 2jx4A12 HIS 233 HB3 0.03 0.07 0.01 -0.04 3.20 3.27 2jx4A12 HIS 233 HD2 0.03 -0.02 0.00 -0.04 6.97 6.94 2jx4A12 HIS 233 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.72 2jx4A12 ALA 234 H 0.09 0.07 -0.82 -0.55 8.40 7.20 2jx4A12 ALA 234 HA 0.02 0.03 0.50 -0.75 4.34 4.14 2jx4A12 ALA 234 HB3 0.04 -0.03 0.13 -0.04 1.41 1.51 2jx4A12 SER 235 H 0.03 0.30 -0.33 -0.55 8.46 7.91 2jx4A12 SER 235 HA 0.01 0.09 0.77 -0.75 4.49 4.62 2jx4A12 SER 235 HB2 0.03 0.02 0.04 -0.04 3.95 4.00 2jx4A12 SER 235 HB3 0.02 0.12 0.09 -0.04 3.93 4.12 2jx4A12 LEU 236 H 0.00 0.30 -0.25 -0.55 8.37 7.87 2jx4A12 LEU 236 HA -0.02 0.01 0.43 -0.75 4.35 4.02 2jx4A12 LEU 236 HB2 -0.02 0.12 0.20 -0.04 1.64 1.91 2jx4A12 LEU 236 HB3 -0.19 0.11 0.05 -0.04 1.64 1.56 2jx4A12 LEU 236 HG -0.06 -0.03 0.04 -0.04 1.64 1.55 2jx4A12 LEU 236 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 2jx4A12 LEU 236 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 2jx4A12 VAL 237 H -0.05 0.27 -0.39 -0.55 8.24 7.52 2jx4A12 VAL 237 HA -0.06 0.03 0.47 -0.75 4.13 3.83 2jx4A12 VAL 237 HB -0.06 -0.03 0.08 -0.04 2.12 2.07 2jx4A12 VAL 237 HG13 -0.02 0.01 0.06 -0.04 0.97 0.97 2jx4A12 VAL 237 HG23 -0.02 -0.02 -0.16 -0.04 0.95 0.70 2jx4A12 PRO 238 HA -0.01 -0.02 0.35 -0.51 4.44 4.25 2jx4A12 PRO 238 HB2 -0.00 0.01 -0.08 -0.04 2.28 2.17 2jx4A12 PRO 238 HB3 -0.00 -0.03 0.05 -0.04 2.02 1.99 2jx4A12 PRO 238 HG2 0.00 0.25 0.13 -0.04 2.03 2.38 2jx4A12 PRO 238 HG3 0.00 0.03 0.16 -0.04 2.03 2.19 2jx4A12 PRO 238 HD2 -0.01 -0.17 -0.69 -0.04 3.68 2.77 2jx4A12 PRO 238 HD3 -0.01 0.18 0.12 -0.04 3.65 3.90 2jx4A12 GLY 239 H -0.01 0.39 -0.48 -0.55 8.43 7.78 2jx4A12 GLY 239 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.83 2jx4A12 GLY 239 HA3 -0.01 0.10 0.29 -0.51 4.01 3.89 2jx4A12 PRO 240 HA -0.01 0.07 0.50 -0.51 4.44 4.49 2jx4A12 PRO 240 HB2 -0.01 0.00 -0.02 -0.04 2.28 2.21 2jx4A12 PRO 240 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 2jx4A12 PRO 240 HG2 -0.02 0.08 0.13 -0.04 2.03 2.18 2jx4A12 PRO 240 HG3 -0.03 0.02 0.11 -0.04 2.03 2.10 2jx4A12 PRO 240 HD2 -0.02 0.16 -0.25 -0.04 3.68 3.53 2jx4A12 PRO 240 HD3 -0.02 0.14 0.18 -0.04 3.65 3.91 2jx4A12 SER 241 H -0.01 0.49 -0.18 -0.55 8.46 8.21 2jx4A12 SER 241 HA -0.01 0.03 0.37 -0.75 4.49 4.13 2jx4A12 SER 241 HB2 -0.01 0.04 0.06 -0.04 3.95 4.00 2jx4A12 SER 241 HB3 -0.01 0.03 0.10 -0.04 3.93 4.00 2jx4A12 GLU 242 H -0.01 0.50 -0.55 -0.55 8.60 8.00 2jx4A12 GLU 242 HA -0.00 -0.14 0.44 -0.75 4.29 3.83 2jx4A12 GLU 242 HB2 -0.00 0.33 0.21 -0.04 2.09 2.58 2jx4A12 GLU 242 HB3 -0.00 0.07 0.06 -0.04 1.99 2.08 2jx4A12 GLU 242 HG2 -0.00 -0.08 0.01 -0.04 2.34 2.23 2jx4A12 GLU 242 HG3 -0.00 -0.06 0.06 -0.04 2.34 2.30 2jx4A12 ARG 243 H -0.00 0.37 -0.31 -0.55 8.46 7.96 2jx4A12 ARG 243 HA -0.00 0.01 0.34 -0.75 4.34 3.94 2jx4A12 ARG 243 HB2 -0.00 -0.06 0.13 -0.04 1.90 1.92 2jx4A12 ARG 243 HB3 -0.00 0.17 0.20 -0.04 1.80 2.12 2jx4A12 ARG 243 HG2 -0.00 0.06 -0.29 -0.04 1.67 1.40 2jx4A12 ARG 243 HG3 -0.00 -0.06 -0.04 -0.04 1.67 1.53 2jx4A12 ARG 243 HD2 -0.00 0.03 0.06 -0.04 3.22 3.26 2jx4A12 ARG 243 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.11 2jx4A12 ALA 244 H -0.00 0.29 -0.80 -0.55 8.40 7.34 2jx4A12 ALA 244 HA -0.00 0.10 0.71 -0.75 4.34 4.39 2jx4A12 ALA 244 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 2jx4A12 GLY 245 H -0.00 0.23 -0.04 -0.55 8.43 8.07 2jx4A12 GLY 245 HA2 -0.00 -0.00 0.38 -0.51 4.01 3.87 2jx4A12 GLY 245 HA3 -0.00 0.19 0.98 -0.51 4.01 4.67 2jx4A12 ARG 246 H -0.00 0.24 0.22 -0.55 8.46 8.36 2jx4A12 ARG 246 HA -0.00 0.20 0.51 -0.75 4.34 4.29 2jx4A12 ARG 246 HB2 -0.00 -0.02 0.11 -0.04 1.90 1.95 2jx4A12 ARG 246 HB3 -0.00 0.01 -0.01 -0.04 1.80 1.75 2jx4A12 ARG 246 HG2 -0.00 0.02 0.06 -0.04 1.67 1.71 2jx4A12 ARG 246 HG3 -0.00 0.03 -0.10 -0.04 1.67 1.56 2jx4A12 ARG 246 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 2jx4A12 ARG 246 HD3 -0.00 0.08 -0.03 -0.04 3.22 3.23 2jx4A12 ARG 247 H -0.00 -0.01 -0.34 -0.55 8.46 7.55 2jx4A12 ARG 247 HA -0.00 0.05 0.39 -0.75 4.34 4.02 2jx4A12 ARG 247 HB2 -0.00 -0.00 0.07 -0.04 1.90 1.92 2jx4A12 ARG 247 HB3 -0.00 -0.04 0.06 -0.04 1.80 1.78 2jx4A12 ARG 247 HG2 -0.00 -0.01 -0.16 -0.04 1.67 1.46 2jx4A12 ARG 247 HG3 -0.00 0.03 -0.25 -0.04 1.67 1.41 2jx4A12 ARG 247 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.17 2jx4A12 ARG 247 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2jx4A12 ARG 248 H -0.00 0.11 -0.38 -0.55 8.46 7.63 2jx4A12 ARG 248 HA -0.00 0.05 0.41 -0.75 4.34 4.04 2jx4A12 ARG 248 HB2 -0.00 0.19 0.10 -0.04 1.90 2.15 2jx4A12 ARG 248 HB3 -0.00 -0.23 0.21 -0.04 1.80 1.74 2jx4A12 ARG 248 HG2 -0.00 -0.05 0.06 -0.04 1.67 1.65 2jx4A12 ARG 248 HG3 -0.00 -0.02 -0.03 -0.04 1.67 1.58 2jx4A12 ARG 248 HD2 -0.00 0.11 0.06 -0.04 3.22 3.35 2jx4A12 ARG 248 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.19 2jx4A12 ARG 249 H -0.00 0.04 0.11 -0.55 8.46 8.05 2jx4A12 ARG 249 HA -0.00 -0.02 0.35 -0.75 4.34 3.92 2jx4A12 ARG 249 HB2 -0.00 0.04 0.05 -0.04 1.90 1.96 2jx4A12 ARG 249 HB3 -0.00 -0.06 0.09 -0.04 1.80 1.79 2jx4A12 ARG 249 HG2 -0.00 0.00 0.08 -0.04 1.67 1.71 2jx4A12 ARG 249 HG3 -0.00 -0.02 0.13 -0.04 1.67 1.73 2jx4A12 ARG 249 HD2 -0.00 0.00 0.03 -0.04 3.22 3.21 2jx4A12 ARG 249 HD3 -0.00 0.01 0.04 -0.04 3.22 3.23 2jx4A12 GLY 250 H -0.00 -0.03 0.20 -0.55 8.43 8.06 2jx4A12 GLY 250 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.81 2jx4A12 GLY 250 HA3 -0.00 0.33 0.98 -0.51 4.01 4.81 2jx4A12 ARG 251 H -0.00 0.03 0.14 -0.55 8.46 8.08 2jx4A12 ARG 251 HA -0.00 0.17 0.63 -0.75 4.34 4.39 2jx4A12 ARG 251 HB2 -0.00 0.02 0.25 -0.04 1.90 2.13 2jx4A12 ARG 251 HB3 -0.00 0.13 0.11 -0.04 1.80 1.99 2jx4A12 ARG 251 HG2 -0.00 -0.09 0.14 -0.04 1.67 1.68 2jx4A12 ARG 251 HG3 -0.00 -0.00 0.07 -0.04 1.67 1.69 2jx4A12 ARG 251 HD2 -0.00 0.05 0.06 -0.04 3.22 3.29 2jx4A12 ARG 251 HD3 -0.00 0.00 0.04 -0.04 3.22 3.22 2jx4A12 ARG 252 H 0.00 0.24 -0.65 -0.55 8.46 7.49 2jx4A12 ARG 252 HA 0.00 0.23 0.90 -0.75 4.34 4.72 2jx4A12 ARG 252 HB2 0.00 0.05 0.01 -0.04 1.90 1.93 2jx4A12 ARG 252 HB3 0.00 0.04 -0.10 -0.04 1.80 1.70 2jx4A12 ARG 252 HG2 0.00 -0.15 -0.11 -0.04 1.67 1.38 2jx4A12 ARG 252 HG3 0.00 0.06 -0.09 -0.04 1.67 1.60 2jx4A12 ARG 252 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 2jx4A12 ARG 252 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 2jx4A12 THR 253 H 0.00 0.12 0.17 -0.55 8.28 8.01 2jx4A12 THR 253 HA 0.01 0.18 0.73 -0.75 4.39 4.56 2jx4A12 THR 253 HB 0.00 -0.01 0.10 -0.04 4.32 4.37 2jx4A12 THR 253 HG23 -0.00 0.01 0.10 -0.04 1.22 1.29 2jx4A12 GLY 254 H 0.00 0.10 0.06 -0.55 8.43 8.05 2jx4A12 GLY 254 HA2 0.00 0.12 0.41 -0.51 4.01 4.03 2jx4A12 GLY 254 HA3 -0.00 0.10 0.29 -0.51 4.01 3.89 2jx4A12 SER 255 H 0.00 0.07 -0.36 -0.55 8.46 7.62 2jx4A12 SER 255 HA -0.00 0.06 0.35 -0.75 4.49 4.14 2jx4A12 SER 255 HB2 0.00 0.05 0.01 -0.04 3.95 3.97 2jx4A12 SER 255 HB3 0.00 0.03 -0.05 -0.04 3.93 3.86 2jx4A12 PRO 256 HA 0.02 0.02 0.39 -0.51 4.44 4.35 2jx4A12 PRO 256 HB2 0.02 0.05 -0.03 -0.04 2.28 2.27 2jx4A12 PRO 256 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2jx4A12 PRO 256 HG2 0.01 0.30 0.12 -0.04 2.03 2.42 2jx4A12 PRO 256 HG3 0.01 0.11 0.18 -0.04 2.03 2.29 2jx4A12 PRO 256 HD2 0.01 -0.23 -0.63 -0.04 3.68 2.78 2jx4A12 PRO 256 HD3 0.01 0.16 0.08 -0.04 3.65 3.86 2jx4A12 SER 257 H 0.01 0.36 -0.56 -0.55 8.46 7.73 2jx4A12 SER 257 HA 0.03 0.06 0.38 -0.75 4.49 4.20 2jx4A12 SER 257 HB2 0.01 0.15 0.13 -0.04 3.95 4.20 2jx4A12 SER 257 HB3 0.01 0.17 0.16 -0.04 3.93 4.23 2jx4A12 GLU 258 H 0.01 0.47 -0.19 -0.55 8.60 8.34 2jx4A12 GLU 258 HA -0.00 0.06 0.49 -0.75 4.29 4.08 2jx4A12 GLU 258 HB2 -0.00 0.19 0.23 -0.04 2.09 2.46 2jx4A12 GLU 258 HB3 -0.04 -0.06 0.04 -0.04 1.99 1.90 2jx4A12 GLU 258 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.26 2jx4A12 GLU 258 HG3 -0.01 0.32 0.12 -0.04 2.34 2.73 2jx4A12 GLY 259 H 0.02 0.45 -0.08 -0.55 8.43 8.27 2jx4A12 GLY 259 HA2 0.05 0.04 0.50 -0.51 4.01 4.09 2jx4A12 GLY 259 HA3 0.03 0.09 0.30 -0.51 4.01 3.92 2jx4A12 ALA 260 H 0.05 0.41 -0.49 -0.55 8.40 7.81 2jx4A12 ALA 260 HA 0.04 -0.04 0.44 -0.75 4.34 4.02 2jx4A12 ALA 260 HB3 0.04 0.07 0.10 -0.04 1.41 1.58 2jx4A12 HIS 261 H 0.13 0.40 -0.53 -0.55 8.41 7.87 2jx4A12 HIS 261 HA -0.01 0.06 0.56 -0.75 4.63 4.49 2jx4A12 HIS 261 HB2 -0.00 -0.00 0.12 -0.04 3.26 3.34 2jx4A12 HIS 261 HB3 -0.00 0.34 0.28 -0.04 3.20 3.78 2jx4A12 HIS 261 HD2 -0.01 0.01 0.00 -0.04 6.97 6.93 2jx4A12 HIS 261 HE1 -0.00 -0.02 -0.07 -0.04 7.75 7.62 2jx4A12 VAL 262 H 0.21 0.41 -0.09 -0.55 8.24 8.21 2jx4A12 VAL 262 HA 0.01 0.04 0.53 -0.75 4.13 3.95 2jx4A12 VAL 262 HB 0.08 -0.03 0.13 -0.04 2.12 2.25 2jx4A12 VAL 262 HG13 0.14 0.01 0.16 -0.04 0.97 1.24 2jx4A12 VAL 262 HG23 0.04 0.07 -0.08 -0.04 0.95 0.93 2jx4A12 SER 263 H 0.02 0.32 -0.58 -0.55 8.46 7.67 2jx4A12 SER 263 HA -0.01 0.03 0.50 -0.75 4.49 4.26 2jx4A12 SER 263 HB2 0.02 0.09 0.12 -0.04 3.95 4.14 2jx4A12 SER 263 HB3 0.01 0.24 0.11 -0.04 3.93 4.24 2jx4A12 ALA 264 H -0.08 0.15 -0.69 -0.55 8.40 7.24 2jx4A12 ALA 264 HA -0.09 0.01 0.47 -0.75 4.34 3.98 2jx4A12 ALA 264 HB3 -0.13 -0.01 0.15 -0.04 1.41 1.38 2jx4A12 ALA 265 H -0.16 0.40 -0.25 -0.55 8.40 7.83 2jx4A12 ALA 265 HA -0.09 0.09 0.36 -0.75 4.34 3.94 2jx4A12 ALA 265 HB3 -0.10 0.05 0.13 -0.04 1.41 1.46 2jx4A12 ALA 267 H -0.07 0.37 -0.46 -0.55 8.40 7.69 2jx4A12 ALA 267 HA -0.10 -0.18 0.33 -0.75 4.34 3.63 2jx4A12 ALA 267 HB3 -0.16 0.12 0.09 -0.04 1.41 1.43 2jx4A12 LYS 268 H -0.07 0.39 -1.60 -0.55 8.42 6.58 2jx4A12 LYS 268 HA -0.06 0.02 0.50 -0.75 4.32 4.03 2jx4A12 LYS 268 HB2 -0.04 0.14 0.19 -0.04 1.87 2.11 2jx4A12 LYS 268 HB3 -0.04 -0.06 0.13 -0.04 1.79 1.78 2jx4A12 LYS 268 HG2 -0.08 0.23 0.20 -0.04 1.46 1.77 2jx4A12 LYS 268 HG3 -0.06 -0.09 0.08 -0.04 1.46 1.35 2jx4A12 LYS 268 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.52 2jx4A12 LYS 268 HD3 -0.05 -0.04 0.05 -0.04 1.68 1.60 2jx4A12 LYS 268 HE2 -0.09 -0.10 -0.22 -0.04 2.99 2.54 2jx4A12 LYS 268 HE3 -0.09 0.21 -0.05 -0.04 2.99 3.01 2jx4A12 THR 269 H -0.04 0.25 0.04 -0.55 8.28 7.98 2jx4A12 THR 269 HA -0.01 0.17 0.60 -0.75 4.39 4.40 2jx4A12 THR 269 HB -0.01 0.04 0.01 -0.04 4.32 4.31 2jx4A12 THR 269 HG23 0.00 -0.01 -0.20 -0.04 1.22 0.97 2jx4A12 VAL 270 H -0.02 0.05 -0.13 -0.55 8.24 7.59 2jx4A12 VAL 270 HA 0.05 0.11 0.47 -0.75 4.13 4.01 2jx4A12 VAL 270 HB 0.18 -0.29 0.07 -0.04 2.12 2.05 2jx4A12 VAL 270 HG13 0.02 0.01 0.07 -0.04 0.97 1.03 2jx4A12 VAL 270 HG23 -0.18 0.04 -0.17 -0.04 0.95 0.59 2jx4A12 ARG 271 H -0.05 0.56 -0.37 -0.55 8.46 8.05 2jx4A12 ARG 271 HA 0.01 0.04 0.32 -0.75 4.34 3.96 2jx4A12 ARG 271 HB2 -0.06 0.18 0.14 -0.04 1.90 2.11 2jx4A12 ARG 271 HB3 -0.03 -0.03 0.10 -0.04 1.80 1.80 2jx4A12 ARG 271 HG2 -0.09 -0.05 0.01 -0.04 1.67 1.50 2jx4A12 ARG 271 HG3 -0.20 -0.01 -0.03 -0.04 1.67 1.38 2jx4A12 ARG 271 HD2 -0.07 0.01 0.01 -0.04 3.22 3.13 2jx4A12 ARG 271 HD3 -0.10 -0.06 -0.02 -0.04 3.22 3.00 2jx4A12 THR 273 H 0.02 0.23 -0.47 -0.55 8.28 7.51 2jx4A12 THR 273 HA 0.02 -0.13 0.15 -0.75 4.39 3.68 2jx4A12 THR 273 HB 0.06 0.19 0.15 -0.04 4.32 4.67 2jx4A12 THR 273 HG23 0.03 -0.04 0.05 -0.04 1.22 1.21