============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 21 1.000 -4.650 -7.391 -7.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dxzA1 PRO 236 HB2 -0.00 -0.05 0.12 -0.04 2.28 2.31 1dxzA1 PRO 236 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 1dxzA1 PRO 236 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.03 1dxzA1 PRO 236 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 1dxzA1 PRO 236 HD2 0.00 -0.03 -0.01 -0.04 3.68 3.60 1dxzA1 PRO 236 HD3 0.00 0.03 0.02 -0.04 3.65 3.67 1dxzA1 PRO 236 HA 0.00 -0.03 0.18 -0.51 4.44 4.08 1dxzA1 THR 237 H 0.00 0.27 0.06 -0.55 8.28 8.06 1dxzA1 THR 237 HA 0.00 0.03 0.91 -0.75 4.39 4.58 1dxzA1 THR 237 HB 0.00 0.11 0.12 -0.04 4.32 4.51 1dxzA1 THR 237 HG23 0.00 -0.08 0.05 -0.04 1.22 1.15 1dxzA1 ASP 238 H -0.00 0.10 0.11 -0.55 8.40 8.05 1dxzA1 ASP 238 HA 0.00 0.20 0.52 -0.75 4.63 4.59 1dxzA1 ASP 238 HB2 -0.00 0.03 0.06 -0.04 2.71 2.76 1dxzA1 ASP 238 HB3 -0.00 -0.05 0.09 -0.04 2.70 2.70 1dxzA1 SER 239 H 0.00 -0.10 -0.05 -0.55 8.46 7.76 1dxzA1 SER 239 HA 0.00 0.20 0.59 -0.75 4.49 4.53 1dxzA1 SER 239 HB2 0.00 0.15 -0.16 -0.04 3.95 3.90 1dxzA1 SER 239 HB3 0.00 -0.02 0.04 -0.04 3.93 3.90 1dxzA1 GLY 240 H 0.00 0.23 -0.03 -0.55 8.43 8.08 1dxzA1 GLY 240 HA2 0.00 0.18 0.40 -0.51 4.01 4.08 1dxzA1 GLY 240 HA3 0.00 0.00 0.34 -0.51 4.01 3.84 1dxzA1 GLU 241 H 0.00 -0.03 -0.12 -0.55 8.60 7.91 1dxzA1 GLU 241 HA -0.00 0.25 0.47 -0.75 4.29 4.26 1dxzA1 GLU 241 HB2 -0.00 -0.09 0.19 -0.04 2.09 2.15 1dxzA1 GLU 241 HB3 -0.00 0.14 0.01 -0.04 1.99 2.10 1dxzA1 GLU 241 HG2 -0.00 0.14 0.01 -0.04 2.34 2.45 1dxzA1 GLU 241 HG3 -0.00 -0.18 -0.05 -0.04 2.34 2.07 1dxzA1 LYS 242 H 0.00 0.09 0.08 -0.55 8.42 8.03 1dxzA1 LYS 242 HA 0.00 0.15 0.46 -0.75 4.32 4.18 1dxzA1 LYS 242 HB2 0.00 0.10 0.11 -0.04 1.87 2.04 1dxzA1 LYS 242 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 1dxzA1 LYS 242 HG2 0.00 0.00 -0.17 -0.04 1.46 1.25 1dxzA1 LYS 242 HG3 0.00 0.03 0.05 -0.04 1.46 1.51 1dxzA1 LYS 242 HD2 0.00 0.04 0.00 -0.04 1.69 1.69 1dxzA1 LYS 242 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1dxzA1 LYS 242 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1dxzA1 LYS 242 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 1dxzA1 MET 243 H 0.00 -0.05 -0.44 -0.55 8.47 7.43 1dxzA1 MET 243 HA 0.00 0.11 0.40 -0.75 4.52 4.28 1dxzA1 MET 243 HB2 0.00 -0.03 0.07 -0.04 2.15 2.15 1dxzA1 MET 243 HB3 0.00 0.12 0.10 -0.04 2.03 2.21 1dxzA1 MET 243 HG2 0.00 0.04 -0.02 -0.04 2.63 2.61 1dxzA1 MET 243 HG3 0.00 0.02 -0.20 -0.04 2.56 2.34 1dxzA1 MET 243 HE3 0.00 0.01 -0.02 -0.04 2.10 2.06 1dxzA1 THR 244 H 0.00 0.53 -0.15 -0.55 8.28 8.12 1dxzA1 THR 244 HA 0.00 0.03 0.42 -0.75 4.39 4.08 1dxzA1 THR 244 HB 0.00 0.05 0.23 -0.04 4.32 4.56 1dxzA1 THR 244 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 1dxzA1 LEU 245 H 0.00 0.49 -0.30 -0.55 8.37 8.01 1dxzA1 LEU 245 HA -0.00 0.05 0.52 -0.75 4.35 4.17 1dxzA1 LEU 245 HB2 0.00 0.06 0.22 -0.04 1.64 1.88 1dxzA1 LEU 245 HB3 -0.00 -0.01 0.01 -0.04 1.64 1.59 1dxzA1 LEU 245 HG -0.00 0.00 0.03 -0.04 1.64 1.63 1dxzA1 LEU 245 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.78 1dxzA1 LEU 245 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 1dxzA1 SER 246 H 0.00 0.53 -0.15 -0.55 8.46 8.29 1dxzA1 SER 246 HA 0.00 0.01 0.41 -0.75 4.49 4.16 1dxzA1 SER 246 HB2 0.00 0.06 0.16 -0.04 3.95 4.13 1dxzA1 SER 246 HB3 0.00 0.11 0.17 -0.04 3.93 4.17 1dxzA1 ILE 247 H 0.00 0.50 -0.24 -0.55 8.25 7.97 1dxzA1 ILE 247 HA 0.01 0.03 0.51 -0.75 4.18 3.97 1dxzA1 ILE 247 HB 0.00 0.10 0.16 -0.04 1.89 2.12 1dxzA1 ILE 247 HG12 0.00 -0.04 -0.00 -0.04 1.49 1.42 1dxzA1 ILE 247 HG13 0.00 0.22 0.04 -0.04 1.21 1.44 1dxzA1 ILE 247 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 1dxzA1 ILE 247 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 1dxzA1 SER 248 H 0.00 0.61 -0.08 -0.55 8.46 8.45 1dxzA1 SER 248 HA 0.00 -0.00 0.32 -0.75 4.49 4.06 1dxzA1 SER 248 HB2 -0.00 0.05 0.22 -0.04 3.95 4.18 1dxzA1 SER 248 HB3 -0.00 -0.05 0.08 -0.04 3.93 3.92 1dxzA1 VAL 249 H 0.00 0.34 -0.60 -0.55 8.24 7.43 1dxzA1 VAL 249 HA -0.00 0.12 0.62 -0.75 4.13 4.11 1dxzA1 VAL 249 HB 0.00 0.08 0.16 -0.04 2.12 2.32 1dxzA1 VAL 249 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 1dxzA1 VAL 249 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.91 1dxzA1 LEU 250 H 0.01 0.63 0.13 -0.55 8.37 8.60 1dxzA1 LEU 250 HA 0.02 0.03 0.32 -0.75 4.35 3.96 1dxzA1 LEU 250 HB2 0.01 0.13 0.22 -0.04 1.64 1.95 1dxzA1 LEU 250 HB3 0.02 -0.05 0.10 -0.04 1.64 1.67 1dxzA1 LEU 250 HG 0.01 0.03 0.18 -0.04 1.64 1.82 1dxzA1 LEU 250 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1dxzA1 LEU 250 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 1dxzA1 LEU 251 H 0.01 0.62 -0.16 -0.55 8.37 8.30 1dxzA1 LEU 251 HA 0.02 0.04 0.46 -0.75 4.35 4.11 1dxzA1 LEU 251 HB2 0.01 -0.02 0.14 -0.04 1.64 1.73 1dxzA1 LEU 251 HB3 0.01 0.08 0.05 -0.04 1.64 1.75 1dxzA1 LEU 251 HG 0.02 -0.03 -0.09 -0.04 1.64 1.49 1dxzA1 LEU 251 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1dxzA1 LEU 251 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 1dxzA1 SER 252 H 0.02 0.32 -0.29 -0.55 8.46 7.96 1dxzA1 SER 252 HA 0.03 0.03 0.53 -0.75 4.49 4.33 1dxzA1 SER 252 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 1dxzA1 SER 252 HB3 0.00 0.02 0.16 -0.04 3.93 4.08 1dxzA1 LEU 253 H 0.04 0.47 -0.29 -0.55 8.37 8.05 1dxzA1 LEU 253 HA 0.16 0.05 0.51 -0.75 4.35 4.31 1dxzA1 LEU 253 HB2 0.05 0.18 0.09 -0.04 1.64 1.91 1dxzA1 LEU 253 HB3 0.05 0.07 0.08 -0.04 1.64 1.81 1dxzA1 LEU 253 HG 0.11 -0.01 0.04 -0.04 1.64 1.75 1dxzA1 LEU 253 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 1dxzA1 LEU 253 HD23 0.11 -0.02 0.00 -0.04 0.89 0.94 1dxzA1 THR 254 H 0.05 0.51 -0.18 -0.55 8.28 8.11 1dxzA1 THR 254 HA 0.03 0.04 0.48 -0.75 4.39 4.18 1dxzA1 THR 254 HB 0.03 0.08 0.22 -0.04 4.32 4.61 1dxzA1 THR 254 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.16 1dxzA1 VAL 255 H 0.06 0.56 -0.12 -0.55 8.24 8.18 1dxzA1 VAL 255 HA 0.03 0.05 0.53 -0.75 4.13 3.99 1dxzA1 VAL 255 HB 0.06 0.07 0.22 -0.04 2.12 2.42 1dxzA1 VAL 255 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 1dxzA1 VAL 255 HG23 0.03 0.03 0.06 -0.04 0.95 1.03 1dxzA1 PHE 256 H 0.19 0.55 -0.21 -0.55 8.34 8.32 1dxzA1 PHE 256 HA 0.00 0.01 0.47 -0.75 4.62 4.35 1dxzA1 PHE 256 HB2 0.00 0.07 0.18 -0.04 3.15 3.36 1dxzA1 PHE 256 HB3 0.00 0.11 0.20 -0.04 3.06 3.33 1dxzA1 PHE 256 HD2 0.00 0.00 0.03 -0.04 7.28 7.27 1dxzA1 PHE 256 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1dxzA1 PHE 256 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1dxzA1 LEU 257 H 0.06 0.50 -0.30 -0.55 8.37 8.07 1dxzA1 LEU 257 HA -0.24 0.02 0.51 -0.75 4.35 3.89 1dxzA1 LEU 257 HB2 -0.02 0.10 0.16 -0.04 1.64 1.84 1dxzA1 LEU 257 HB3 -0.02 0.09 0.19 -0.04 1.64 1.87 1dxzA1 LEU 257 HG -0.03 -0.02 0.02 -0.04 1.64 1.57 1dxzA1 LEU 257 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.66 1dxzA1 LEU 257 HD23 -0.09 -0.02 0.08 -0.04 0.89 0.81 1dxzA1 LEU 258 H -0.02 0.55 -0.23 -0.55 8.37 8.13 1dxzA1 LEU 258 HA -0.03 0.01 0.47 -0.75 4.35 4.05 1dxzA1 LEU 258 HB2 0.00 0.18 0.26 -0.04 1.64 2.04 1dxzA1 LEU 258 HB3 0.00 0.06 0.13 -0.04 1.64 1.79 1dxzA1 LEU 258 HG -0.01 -0.02 0.06 -0.04 1.64 1.63 1dxzA1 LEU 258 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1dxzA1 LEU 258 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1dxzA1 VAL 259 H -0.02 0.66 -0.11 -0.55 8.24 8.22 1dxzA1 VAL 259 HA -0.01 0.01 0.37 -0.75 4.13 3.74 1dxzA1 VAL 259 HB 0.03 0.11 0.21 -0.04 2.12 2.42 1dxzA1 VAL 259 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 1dxzA1 VAL 259 HG23 0.06 0.03 0.04 -0.04 0.95 1.04 1dxzA1 ILE 260 H -0.21 0.46 -0.40 -0.55 8.25 7.54 1dxzA1 ILE 260 HA -0.15 -0.00 0.42 -0.75 4.18 3.69 1dxzA1 ILE 260 HB -0.30 0.13 0.25 -0.04 1.89 1.93 1dxzA1 ILE 260 HG12 -0.34 -0.06 0.05 -0.04 1.49 1.10 1dxzA1 ILE 260 HG13 -0.79 0.11 0.08 -0.04 1.21 0.56 1dxzA1 ILE 260 HG23 -0.14 -0.02 -0.08 -0.04 0.93 0.65 1dxzA1 ILE 260 HD13 -0.68 -0.03 -0.02 -0.04 0.88 0.10 1dxzA1 VAL 261 H -0.09 0.53 -0.17 -0.55 8.24 7.96 1dxzA1 VAL 261 HA -0.05 0.00 0.42 -0.75 4.13 3.75 1dxzA1 VAL 261 HB -0.04 0.11 0.21 -0.04 2.12 2.36 1dxzA1 VAL 261 HG13 -0.02 -0.02 -0.04 -0.04 0.97 0.84 1dxzA1 VAL 261 HG23 -0.05 0.02 0.05 -0.04 0.95 0.93 1dxzA1 GLU 262 H -0.04 0.38 -0.40 -0.55 8.60 7.99 1dxzA1 GLU 262 HA -0.02 0.04 0.49 -0.75 4.29 4.05 1dxzA1 GLU 262 HB2 -0.02 0.12 0.17 -0.04 2.09 2.31 1dxzA1 GLU 262 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.89 1dxzA1 GLU 262 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.24 1dxzA1 GLU 262 HG3 -0.02 0.16 -0.03 -0.04 2.34 2.42 1dxzA1 LEU 263 H -0.04 0.37 -0.17 -0.55 8.37 7.98 1dxzA1 LEU 263 HA -0.01 0.07 0.42 -0.75 4.35 4.07 1dxzA1 LEU 263 HB2 -0.01 0.02 0.08 -0.04 1.64 1.68 1dxzA1 LEU 263 HB3 -0.03 0.05 0.11 -0.04 1.64 1.74 1dxzA1 LEU 263 HG -0.01 -0.05 -0.01 -0.04 1.64 1.52 1dxzA1 LEU 263 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 1dxzA1 LEU 263 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1dxzA1 ILE 264 H -0.04 0.43 -0.13 -0.55 8.25 7.96 1dxzA1 ILE 264 HA -0.03 -0.02 0.31 -0.75 4.18 3.69 1dxzA1 ILE 264 HB -0.04 0.10 0.19 -0.04 1.89 2.11 1dxzA1 ILE 264 HG12 -0.05 0.03 0.11 -0.04 1.49 1.54 1dxzA1 ILE 264 HG13 -0.05 -0.08 -0.04 -0.04 1.21 1.00 1dxzA1 ILE 264 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.72 1dxzA1 ILE 264 HD13 -0.03 -0.03 0.03 -0.04 0.88 0.81 1dxzA1 PRO 265 HA -0.01 0.07 0.35 -0.51 4.44 4.34 1dxzA1 PRO 265 HB2 -0.01 -0.00 0.09 -0.04 2.28 2.31 1dxzA1 PRO 265 HB3 -0.01 -0.04 0.09 -0.04 2.02 2.01 1dxzA1 PRO 265 HG2 -0.01 0.07 -0.01 -0.04 2.03 2.03 1dxzA1 PRO 265 HG3 -0.02 0.00 0.09 -0.04 2.03 2.06 1dxzA1 PRO 265 HD2 -0.02 0.04 -0.96 -0.04 3.68 2.70 1dxzA1 PRO 265 HD3 -0.02 0.07 0.06 -0.04 3.65 3.71 1dxzA1 SER 266 H -0.01 0.33 -1.12 -0.55 8.46 7.11 1dxzA1 SER 266 HA -0.01 0.10 0.82 -0.75 4.49 4.65 1dxzA1 SER 266 HB2 -0.00 -0.10 0.08 -0.04 3.95 3.88 1dxzA1 SER 266 HB3 -0.01 0.09 0.08 -0.04 3.93 4.06 1dxzA1 THR 267 H -0.01 0.46 0.06 -0.55 8.28 8.24 1dxzA1 THR 267 HA -0.00 0.07 0.44 -0.75 4.39 4.15 1dxzA1 THR 267 HB -0.00 -0.06 0.08 -0.04 4.32 4.30 1dxzA1 THR 267 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16