============================================================================= 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 -11.104 -2.769 -4.113 -99.200 -91.000 HIS 9 0.900 -2.827 -5.523 -6.228 -99.200 -91.000 HIS 37 0.900 -1.692 1.548 8.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx4A11 GLY 1 HA2 0.13 0.18 0.15 -0.51 4.01 3.95 2jx4A11 GLY 1 HA3 0.34 -0.01 0.04 -0.51 4.01 3.87 2jx4A11 VAL 226 H -0.18 0.30 0.12 -0.55 8.24 7.92 2jx4A11 VAL 226 HA -0.74 0.02 0.28 -0.75 4.13 2.93 2jx4A11 VAL 226 HB -0.13 0.02 -0.08 -0.04 2.12 1.89 2jx4A11 VAL 226 HG13 -0.36 0.02 0.05 -0.04 0.97 0.64 2jx4A11 VAL 226 HG23 -0.18 0.02 0.05 -0.04 0.95 0.80 2jx4A11 LEU 227 H 0.04 0.30 0.25 -0.55 8.37 8.41 2jx4A11 LEU 227 HA 0.04 0.18 0.48 -0.75 4.35 4.30 2jx4A11 LEU 227 HB2 0.04 0.06 -0.01 -0.04 1.64 1.69 2jx4A11 LEU 227 HB3 0.02 0.07 0.11 -0.04 1.64 1.80 2jx4A11 LEU 227 HG 0.02 0.08 0.07 -0.04 1.64 1.77 2jx4A11 LEU 227 HD13 -0.01 -0.03 0.13 -0.04 0.93 0.99 2jx4A11 LEU 227 HD23 0.06 -0.06 0.16 -0.04 0.89 1.00 2jx4A11 ILE 228 H 0.19 0.14 -0.08 -0.55 8.25 7.95 2jx4A11 ILE 228 HA 0.06 0.19 0.75 -0.75 4.18 4.43 2jx4A11 ILE 228 HB 0.01 0.18 0.12 -0.04 1.89 2.16 2jx4A11 ILE 228 HG12 0.04 0.09 -0.02 -0.04 1.49 1.56 2jx4A11 ILE 228 HG13 0.30 -0.13 -0.15 -0.04 1.21 1.19 2jx4A11 ILE 228 HG23 0.07 0.02 0.03 -0.04 0.93 1.01 2jx4A11 ILE 228 HD13 -0.29 0.03 -0.33 -0.04 0.88 0.26 2jx4A11 PHE 229 H 0.53 0.02 -0.41 -0.55 8.34 7.94 2jx4A11 PHE 229 HA -0.02 0.12 0.47 -0.75 4.62 4.43 2jx4A11 PHE 229 HB2 -0.07 0.27 0.10 -0.04 3.15 3.41 2jx4A11 PHE 229 HB3 -0.11 0.04 0.04 -0.04 3.06 2.99 2jx4A11 PHE 229 HD2 -0.04 -0.12 -0.02 -0.04 7.28 7.06 2jx4A11 PHE 229 HE2 -0.02 -0.04 -0.05 -0.04 7.38 7.23 2jx4A11 PHE 229 HZ -0.02 0.12 -0.05 -0.04 7.32 7.34 2jx4A11 ARG 230 H 0.14 0.05 -0.85 -0.55 8.46 7.24 2jx4A11 ARG 230 HA 0.08 0.10 0.51 -0.75 4.34 4.28 2jx4A11 ARG 230 HB2 0.06 -0.02 0.20 -0.04 1.90 2.09 2jx4A11 ARG 230 HB3 0.06 0.03 -0.03 -0.04 1.80 1.81 2jx4A11 ARG 230 HG2 0.04 -0.01 0.02 -0.04 1.67 1.68 2jx4A11 ARG 230 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.62 2jx4A11 ARG 230 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2jx4A11 ARG 230 HD3 -0.01 0.11 -0.05 -0.04 3.22 3.22 2jx4A11 GLU 231 H 0.08 -0.02 -0.34 -0.55 8.60 7.77 2jx4A11 GLU 231 HA 0.05 0.10 0.56 -0.75 4.29 4.25 2jx4A11 GLU 231 HB2 0.03 0.09 0.28 -0.04 2.09 2.45 2jx4A11 GLU 231 HB3 0.03 -0.00 0.13 -0.04 1.99 2.11 2jx4A11 GLU 231 HG2 0.05 0.27 0.16 -0.04 2.34 2.78 2jx4A11 GLU 231 HG3 0.03 -0.03 0.04 -0.04 2.34 2.35 2jx4A11 ILE 232 H 0.04 0.69 -0.08 -0.55 8.25 8.35 2jx4A11 ILE 232 HA 0.02 0.11 0.51 -0.75 4.18 4.07 2jx4A11 ILE 232 HB -0.04 0.04 0.08 -0.04 1.89 1.93 2jx4A11 ILE 232 HG12 0.00 -0.04 0.08 -0.04 1.49 1.49 2jx4A11 ILE 232 HG13 -0.03 0.02 -0.00 -0.04 1.21 1.16 2jx4A11 ILE 232 HG23 0.02 0.02 0.08 -0.04 0.93 1.01 2jx4A11 ILE 232 HD13 0.07 0.01 -0.25 -0.04 0.88 0.68 2jx4A11 HIS 233 H 0.17 0.22 -0.56 -0.55 8.41 7.70 2jx4A11 HIS 233 HA 0.02 0.04 0.48 -0.75 4.63 4.42 2jx4A11 HIS 233 HB2 0.05 0.19 0.33 -0.04 3.26 3.78 2jx4A11 HIS 233 HB3 0.03 0.03 0.02 -0.04 3.20 3.24 2jx4A11 HIS 233 HD2 0.03 -0.02 0.01 -0.04 6.97 6.94 2jx4A11 HIS 233 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.72 2jx4A11 ALA 234 H 0.10 0.07 -0.92 -0.55 8.40 7.10 2jx4A11 ALA 234 HA 0.04 0.03 0.49 -0.75 4.34 4.14 2jx4A11 ALA 234 HB3 0.05 -0.03 0.13 -0.04 1.41 1.52 2jx4A11 SER 235 H 0.03 0.27 -0.33 -0.55 8.46 7.88 2jx4A11 SER 235 HA 0.02 0.10 0.75 -0.75 4.49 4.60 2jx4A11 SER 235 HB2 0.02 -0.05 0.04 -0.04 3.95 3.92 2jx4A11 SER 235 HB3 0.03 0.03 0.05 -0.04 3.93 4.00 2jx4A11 LEU 236 H -0.01 0.33 -0.24 -0.55 8.37 7.91 2jx4A11 LEU 236 HA -0.03 0.02 0.41 -0.75 4.35 4.00 2jx4A11 LEU 236 HB2 -0.09 0.10 0.19 -0.04 1.64 1.80 2jx4A11 LEU 236 HB3 -0.18 0.09 0.05 -0.04 1.64 1.56 2jx4A11 LEU 236 HG -0.09 -0.03 0.02 -0.04 1.64 1.51 2jx4A11 LEU 236 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 2jx4A11 LEU 236 HD23 -0.21 -0.01 -0.00 -0.04 0.89 0.63 2jx4A11 VAL 237 H -0.04 0.30 -0.33 -0.55 8.24 7.62 2jx4A11 VAL 237 HA -0.04 0.02 0.41 -0.75 4.13 3.76 2jx4A11 VAL 237 HB -0.02 -0.03 0.08 -0.04 2.12 2.11 2jx4A11 VAL 237 HG13 0.00 0.00 0.05 -0.04 0.97 0.98 2jx4A11 VAL 237 HG23 -0.00 -0.02 -0.17 -0.04 0.95 0.71 2jx4A11 PRO 238 HA -0.00 -0.05 0.32 -0.51 4.44 4.19 2jx4A11 PRO 238 HB2 0.00 0.01 -0.09 -0.04 2.28 2.16 2jx4A11 PRO 238 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 2jx4A11 PRO 238 HG2 0.00 0.28 0.12 -0.04 2.03 2.39 2jx4A11 PRO 238 HG3 0.01 0.03 0.14 -0.04 2.03 2.17 2jx4A11 PRO 238 HD2 -0.01 -0.16 -0.73 -0.04 3.68 2.74 2jx4A11 PRO 238 HD3 0.00 0.16 0.10 -0.04 3.65 3.87 2jx4A11 GLY 239 H -0.01 0.39 -0.54 -0.55 8.43 7.72 2jx4A11 GLY 239 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 2jx4A11 GLY 239 HA3 -0.01 0.11 0.31 -0.51 4.01 3.91 2jx4A11 PRO 240 HA -0.01 0.08 0.52 -0.51 4.44 4.52 2jx4A11 PRO 240 HB2 -0.01 -0.00 -0.01 -0.04 2.28 2.22 2jx4A11 PRO 240 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 2jx4A11 PRO 240 HG2 -0.02 0.06 0.13 -0.04 2.03 2.16 2jx4A11 PRO 240 HG3 -0.02 0.01 0.09 -0.04 2.03 2.07 2jx4A11 PRO 240 HD2 -0.02 0.29 -0.03 -0.04 3.68 3.87 2jx4A11 PRO 240 HD3 -0.02 0.11 0.20 -0.04 3.65 3.90 2jx4A11 SER 241 H -0.01 0.52 -0.16 -0.55 8.46 8.27 2jx4A11 SER 241 HA -0.01 0.04 0.38 -0.75 4.49 4.15 2jx4A11 SER 241 HB2 -0.01 0.03 0.07 -0.04 3.95 4.00 2jx4A11 SER 241 HB3 -0.00 -0.11 -0.00 -0.04 3.93 3.77 2jx4A11 GLU 242 H -0.01 0.52 -0.57 -0.55 8.60 8.00 2jx4A11 GLU 242 HA -0.00 -0.21 0.45 -0.75 4.29 3.78 2jx4A11 GLU 242 HB2 -0.00 0.36 0.22 -0.04 2.09 2.63 2jx4A11 GLU 242 HB3 -0.00 0.06 0.05 -0.04 1.99 2.05 2jx4A11 GLU 242 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.26 2jx4A11 GLU 242 HG3 -0.00 -0.10 0.08 -0.04 2.34 2.28 2jx4A11 ARG 243 H -0.00 0.42 -0.38 -0.55 8.46 7.94 2jx4A11 ARG 243 HA -0.00 0.03 0.36 -0.75 4.34 3.97 2jx4A11 ARG 243 HB2 -0.00 -0.06 0.12 -0.04 1.90 1.92 2jx4A11 ARG 243 HB3 -0.00 0.23 0.19 -0.04 1.80 2.18 2jx4A11 ARG 243 HG2 -0.00 0.03 -0.29 -0.04 1.67 1.36 2jx4A11 ARG 243 HG3 -0.00 -0.05 -0.02 -0.04 1.67 1.56 2jx4A11 ARG 243 HD2 -0.00 0.04 0.06 -0.04 3.22 3.27 2jx4A11 ARG 243 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 2jx4A11 ALA 244 H -0.00 0.34 -0.69 -0.55 8.40 7.50 2jx4A11 ALA 244 HA -0.00 0.11 0.70 -0.75 4.34 4.40 2jx4A11 ALA 244 HB3 -0.00 0.00 0.05 -0.04 1.41 1.42 2jx4A11 GLY 245 H -0.00 0.18 0.07 -0.55 8.43 8.13 2jx4A11 GLY 245 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 2jx4A11 GLY 245 HA3 -0.00 0.22 0.96 -0.51 4.01 4.68 2jx4A11 ARG 246 H -0.00 0.18 0.17 -0.55 8.46 8.26 2jx4A11 ARG 246 HA -0.00 0.10 0.42 -0.75 4.34 4.10 2jx4A11 ARG 246 HB2 -0.00 0.01 -0.03 -0.04 1.90 1.84 2jx4A11 ARG 246 HB3 -0.00 0.05 -0.12 -0.04 1.80 1.69 2jx4A11 ARG 246 HG2 0.00 0.01 -0.02 -0.04 1.67 1.62 2jx4A11 ARG 246 HG3 -0.00 -0.00 -0.07 -0.04 1.67 1.55 2jx4A11 ARG 246 HD2 0.00 -0.01 -0.08 -0.04 3.22 3.09 2jx4A11 ARG 246 HD3 -0.00 -0.00 -0.11 -0.04 3.22 3.07 2jx4A11 ARG 247 H -0.00 0.04 -0.09 -0.55 8.46 7.85 2jx4A11 ARG 247 HA -0.00 0.05 0.30 -0.75 4.34 3.93 2jx4A11 ARG 247 HB2 -0.00 -0.01 -0.03 -0.04 1.90 1.82 2jx4A11 ARG 247 HB3 -0.00 0.03 0.04 -0.04 1.80 1.82 2jx4A11 ARG 247 HG2 -0.00 -0.00 0.06 -0.04 1.67 1.68 2jx4A11 ARG 247 HG3 -0.00 -0.01 0.08 -0.04 1.67 1.70 2jx4A11 ARG 247 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 2jx4A11 ARG 247 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2jx4A11 ARG 248 H -0.00 0.03 -0.73 -0.55 8.46 7.21 2jx4A11 ARG 248 HA -0.00 0.08 0.57 -0.75 4.34 4.24 2jx4A11 ARG 248 HB2 -0.00 0.12 0.12 -0.04 1.90 2.09 2jx4A11 ARG 248 HB3 -0.00 -0.05 0.10 -0.04 1.80 1.81 2jx4A11 ARG 248 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.62 2jx4A11 ARG 248 HG3 -0.00 -0.02 -0.08 -0.04 1.67 1.53 2jx4A11 ARG 248 HD2 -0.00 0.06 0.04 -0.04 3.22 3.27 2jx4A11 ARG 248 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.18 2jx4A11 ARG 249 H -0.00 0.10 0.07 -0.55 8.46 8.07 2jx4A11 ARG 249 HA -0.00 0.04 0.37 -0.75 4.34 3.99 2jx4A11 ARG 249 HB2 0.00 -0.22 0.21 -0.04 1.90 1.85 2jx4A11 ARG 249 HB3 -0.00 0.03 0.14 -0.04 1.80 1.92 2jx4A11 ARG 249 HG2 -0.00 0.10 0.11 -0.04 1.67 1.84 2jx4A11 ARG 249 HG3 0.00 0.00 -0.13 -0.04 1.67 1.50 2jx4A11 ARG 249 HD2 0.00 -0.01 0.04 -0.04 3.22 3.20 2jx4A11 ARG 249 HD3 -0.00 0.07 -0.03 -0.04 3.22 3.22 2jx4A11 GLY 250 H 0.00 0.09 0.14 -0.55 8.43 8.12 2jx4A11 GLY 250 HA2 0.00 -0.00 0.38 -0.51 4.01 3.88 2jx4A11 GLY 250 HA3 0.00 0.10 0.43 -0.51 4.01 4.03 2jx4A11 ARG 251 H 0.00 0.10 -0.08 -0.55 8.46 7.92 2jx4A11 ARG 251 HA 0.00 0.22 0.50 -0.75 4.34 4.31 2jx4A11 ARG 251 HB2 0.00 -0.04 0.14 -0.04 1.90 1.95 2jx4A11 ARG 251 HB3 -0.00 0.02 0.19 -0.04 1.80 1.97 2jx4A11 ARG 251 HG2 -0.00 0.21 0.02 -0.04 1.67 1.85 2jx4A11 ARG 251 HG3 -0.00 -0.14 -0.07 -0.04 1.67 1.42 2jx4A11 ARG 251 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 2jx4A11 ARG 251 HD3 -0.00 0.06 0.01 -0.04 3.22 3.25 2jx4A11 ARG 252 H 0.00 0.16 -0.81 -0.55 8.46 7.25 2jx4A11 ARG 252 HA 0.00 0.21 0.79 -0.75 4.34 4.58 2jx4A11 ARG 252 HB2 0.00 0.04 0.02 -0.04 1.90 1.92 2jx4A11 ARG 252 HB3 0.00 0.07 -0.16 -0.04 1.80 1.67 2jx4A11 ARG 252 HG2 0.00 -0.14 -0.12 -0.04 1.67 1.36 2jx4A11 ARG 252 HG3 0.00 0.06 -0.14 -0.04 1.67 1.55 2jx4A11 ARG 252 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 2jx4A11 ARG 252 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 2jx4A11 THR 253 H 0.00 0.09 0.13 -0.55 8.28 7.96 2jx4A11 THR 253 HA 0.01 0.15 0.65 -0.75 4.39 4.44 2jx4A11 THR 253 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 2jx4A11 THR 253 HG23 0.00 0.01 0.10 -0.04 1.22 1.30 2jx4A11 GLY 254 H 0.00 0.19 0.03 -0.55 8.43 8.10 2jx4A11 GLY 254 HA2 0.00 0.09 0.39 -0.51 4.01 3.98 2jx4A11 GLY 254 HA3 -0.00 0.13 0.27 -0.51 4.01 3.91 2jx4A11 SER 255 H 0.00 0.09 -0.41 -0.55 8.46 7.60 2jx4A11 SER 255 HA -0.00 0.05 0.35 -0.75 4.49 4.14 2jx4A11 SER 255 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 2jx4A11 SER 255 HB3 0.01 0.07 0.00 -0.04 3.93 3.97 2jx4A11 PRO 256 HA 0.02 0.02 0.38 -0.51 4.44 4.35 2jx4A11 PRO 256 HB2 0.02 0.04 -0.04 -0.04 2.28 2.26 2jx4A11 PRO 256 HB3 0.02 0.01 0.10 -0.04 2.02 2.10 2jx4A11 PRO 256 HG2 0.01 0.30 0.14 -0.04 2.03 2.44 2jx4A11 PRO 256 HG3 0.01 0.05 0.15 -0.04 2.03 2.19 2jx4A11 PRO 256 HD2 0.01 -0.18 -0.48 -0.04 3.68 2.99 2jx4A11 PRO 256 HD3 0.01 0.15 0.14 -0.04 3.65 3.91 2jx4A11 SER 257 H 0.01 0.38 -0.56 -0.55 8.46 7.75 2jx4A11 SER 257 HA 0.03 0.06 0.40 -0.75 4.49 4.23 2jx4A11 SER 257 HB2 0.01 0.19 0.19 -0.04 3.95 4.30 2jx4A11 SER 257 HB3 0.02 -0.05 -0.02 -0.04 3.93 3.83 2jx4A11 GLU 258 H 0.01 0.51 -0.12 -0.55 8.60 8.46 2jx4A11 GLU 258 HA -0.00 0.05 0.47 -0.75 4.29 4.05 2jx4A11 GLU 258 HB2 -0.01 0.17 0.21 -0.04 2.09 2.42 2jx4A11 GLU 258 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.90 2jx4A11 GLU 258 HG2 -0.04 -0.04 0.05 -0.04 2.34 2.27 2jx4A11 GLU 258 HG3 -0.01 0.27 0.13 -0.04 2.34 2.69 2jx4A11 GLY 259 H 0.02 0.43 -0.16 -0.55 8.43 8.17 2jx4A11 GLY 259 HA2 0.05 0.03 0.48 -0.51 4.01 4.07 2jx4A11 GLY 259 HA3 0.03 0.08 0.29 -0.51 4.01 3.91 2jx4A11 ALA 260 H 0.05 0.44 -0.45 -0.55 8.40 7.89 2jx4A11 ALA 260 HA 0.04 -0.04 0.47 -0.75 4.34 4.05 2jx4A11 ALA 260 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 2jx4A11 HIS 261 H 0.14 0.42 -0.46 -0.55 8.41 7.97 2jx4A11 HIS 261 HA -0.00 0.06 0.54 -0.75 4.63 4.47 2jx4A11 HIS 261 HB2 -0.00 -0.01 0.12 -0.04 3.26 3.33 2jx4A11 HIS 261 HB3 -0.00 0.34 0.27 -0.04 3.20 3.77 2jx4A11 HIS 261 HD2 -0.00 0.00 -0.00 -0.04 6.97 6.92 2jx4A11 HIS 261 HE1 -0.00 -0.02 -0.07 -0.04 7.75 7.62 2jx4A11 VAL 262 H 0.22 0.41 -0.09 -0.55 8.24 8.24 2jx4A11 VAL 262 HA 0.03 0.04 0.52 -0.75 4.13 3.96 2jx4A11 VAL 262 HB 0.09 -0.03 0.12 -0.04 2.12 2.26 2jx4A11 VAL 262 HG13 0.15 0.01 0.15 -0.04 0.97 1.24 2jx4A11 VAL 262 HG23 0.04 0.07 -0.08 -0.04 0.95 0.94 2jx4A11 SER 263 H 0.03 0.31 -0.59 -0.55 8.46 7.66 2jx4A11 SER 263 HA -0.00 0.03 0.48 -0.75 4.49 4.25 2jx4A11 SER 263 HB2 0.02 0.09 0.12 -0.04 3.95 4.14 2jx4A11 SER 263 HB3 0.01 0.25 0.14 -0.04 3.93 4.29 2jx4A11 ALA 264 H -0.07 0.20 -0.66 -0.55 8.40 7.32 2jx4A11 ALA 264 HA -0.09 0.00 0.48 -0.75 4.34 3.98 2jx4A11 ALA 264 HB3 -0.13 0.00 0.14 -0.04 1.41 1.38 2jx4A11 ALA 265 H -0.15 0.38 -0.26 -0.55 8.40 7.82 2jx4A11 ALA 265 HA -0.09 0.10 0.38 -0.75 4.34 3.98 2jx4A11 ALA 265 HB3 -0.09 0.05 0.14 -0.04 1.41 1.47 2jx4A11 ALA 267 H -0.06 0.37 -0.46 -0.55 8.40 7.70 2jx4A11 ALA 267 HA -0.09 -0.17 0.33 -0.75 4.34 3.66 2jx4A11 ALA 267 HB3 -0.15 0.12 0.09 -0.04 1.41 1.43 2jx4A11 LYS 268 H -0.07 0.38 -1.70 -0.55 8.42 6.47 2jx4A11 LYS 268 HA -0.06 0.02 0.48 -0.75 4.32 4.00 2jx4A11 LYS 268 HB2 -0.05 0.36 0.25 -0.04 1.87 2.39 2jx4A11 LYS 268 HB3 -0.04 -0.05 0.06 -0.04 1.79 1.73 2jx4A11 LYS 268 HG2 -0.05 -0.04 0.07 -0.04 1.46 1.40 2jx4A11 LYS 268 HG3 -0.07 0.07 0.04 -0.04 1.46 1.46 2jx4A11 LYS 268 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.55 2jx4A11 LYS 268 HD3 -0.06 -0.00 0.07 -0.04 1.68 1.65 2jx4A11 LYS 268 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 2jx4A11 LYS 268 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 2jx4A11 THR 269 H -0.03 0.23 0.05 -0.55 8.28 7.98 2jx4A11 THR 269 HA -0.01 0.17 0.61 -0.75 4.39 4.41 2jx4A11 THR 269 HB -0.01 0.04 -0.01 -0.04 4.32 4.30 2jx4A11 THR 269 HG23 0.00 -0.01 -0.21 -0.04 1.22 0.96 2jx4A11 VAL 270 H -0.02 0.04 -0.13 -0.55 8.24 7.58 2jx4A11 VAL 270 HA 0.04 0.14 0.48 -0.75 4.13 4.04 2jx4A11 VAL 270 HB 0.16 -0.15 0.10 -0.04 2.12 2.18 2jx4A11 VAL 270 HG13 0.03 -0.02 0.07 -0.04 0.97 1.01 2jx4A11 VAL 270 HG23 -0.08 0.04 -0.10 -0.04 0.95 0.76 2jx4A11 ARG 271 H -0.04 0.57 -0.32 -0.55 8.46 8.13 2jx4A11 ARG 271 HA 0.03 0.04 0.28 -0.75 4.34 3.93 2jx4A11 ARG 271 HB2 -0.05 0.17 0.12 -0.04 1.90 2.10 2jx4A11 ARG 271 HB3 -0.03 -0.03 0.10 -0.04 1.80 1.80 2jx4A11 ARG 271 HG2 -0.08 -0.05 0.00 -0.04 1.67 1.51 2jx4A11 ARG 271 HG3 -0.19 0.01 -0.01 -0.04 1.67 1.44 2jx4A11 ARG 271 HD2 -0.06 0.00 0.01 -0.04 3.22 3.13 2jx4A11 ARG 271 HD3 -0.12 -0.06 -0.02 -0.04 3.22 2.98 2jx4A11 THR 273 H 0.02 0.25 -0.46 -0.55 8.28 7.55 2jx4A11 THR 273 HA 0.01 -0.13 0.15 -0.75 4.39 3.67 2jx4A11 THR 273 HB 0.04 0.11 0.17 -0.04 4.32 4.60 2jx4A11 THR 273 HG23 0.02 -0.03 0.05 -0.04 1.22 1.22