============================================================================= 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 -4.659 -7.507 0.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dxzA11 PRO 236 HB2 0.00 -0.06 -0.03 -0.04 2.28 2.15 1dxzA11 PRO 236 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 1dxzA11 PRO 236 HG2 0.00 -0.01 -0.03 -0.04 2.03 1.96 1dxzA11 PRO 236 HG3 0.00 0.00 0.02 -0.04 2.03 2.01 1dxzA11 PRO 236 HD2 0.00 0.02 0.05 -0.04 3.68 3.71 1dxzA11 PRO 236 HD3 0.00 0.00 0.03 -0.04 3.65 3.65 1dxzA11 PRO 236 HA 0.00 -0.09 0.13 -0.51 4.44 3.97 1dxzA11 THR 237 H 0.00 0.07 0.03 -0.55 8.28 7.82 1dxzA11 THR 237 HA 0.00 -0.13 0.34 -0.75 4.39 3.85 1dxzA11 THR 237 HB 0.00 0.21 0.17 -0.04 4.32 4.66 1dxzA11 THR 237 HG23 0.00 -0.11 -0.07 -0.04 1.22 1.00 1dxzA11 ASP 238 H -0.00 0.04 0.06 -0.55 8.40 7.95 1dxzA11 ASP 238 HA 0.00 0.19 0.28 -0.75 4.63 4.35 1dxzA11 ASP 238 HB2 -0.00 -0.12 0.17 -0.04 2.71 2.72 1dxzA11 ASP 238 HB3 -0.00 0.08 -0.02 -0.04 2.70 2.72 1dxzA11 SER 239 H 0.00 -0.07 -0.06 -0.55 8.46 7.78 1dxzA11 SER 239 HA 0.00 0.31 0.71 -0.75 4.49 4.76 1dxzA11 SER 239 HB2 0.00 -0.06 0.09 -0.04 3.95 3.94 1dxzA11 SER 239 HB3 0.00 0.06 0.16 -0.04 3.93 4.11 1dxzA11 GLY 240 H 0.00 0.25 -0.25 -0.55 8.43 7.89 1dxzA11 GLY 240 HA2 0.00 0.22 0.72 -0.51 4.01 4.45 1dxzA11 GLY 240 HA3 0.00 0.14 0.34 -0.51 4.01 3.99 1dxzA11 GLU 241 H 0.00 0.32 -0.42 -0.55 8.60 7.96 1dxzA11 GLU 241 HA -0.00 0.15 0.34 -0.75 4.29 4.02 1dxzA11 GLU 241 HB2 0.00 0.06 -0.18 -0.04 2.09 1.92 1dxzA11 GLU 241 HB3 -0.00 0.14 0.13 -0.04 1.99 2.22 1dxzA11 GLU 241 HG2 -0.00 0.14 0.06 -0.04 2.34 2.50 1dxzA11 GLU 241 HG3 -0.00 -0.25 0.00 -0.04 2.34 2.05 1dxzA11 LYS 242 H 0.00 0.25 0.45 -0.55 8.42 8.57 1dxzA11 LYS 242 HA 0.00 0.09 0.45 -0.75 4.32 4.11 1dxzA11 LYS 242 HB2 0.00 0.01 0.17 -0.04 1.87 2.02 1dxzA11 LYS 242 HB3 0.00 0.05 0.17 -0.04 1.79 1.97 1dxzA11 LYS 242 HG2 0.00 -0.02 0.10 -0.04 1.46 1.50 1dxzA11 LYS 242 HG3 0.00 0.04 0.05 -0.04 1.46 1.51 1dxzA11 LYS 242 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1dxzA11 LYS 242 HD3 0.00 -0.02 -0.37 -0.04 1.68 1.25 1dxzA11 LYS 242 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1dxzA11 LYS 242 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 1dxzA11 MET 243 H 0.00 0.57 -0.11 -0.55 8.47 8.39 1dxzA11 MET 243 HA 0.00 0.12 0.49 -0.75 4.52 4.37 1dxzA11 MET 243 HB2 0.00 -0.12 0.09 -0.04 2.15 2.09 1dxzA11 MET 243 HB3 0.00 0.06 -0.02 -0.04 2.03 2.03 1dxzA11 MET 243 HG2 0.00 0.04 0.04 -0.04 2.63 2.67 1dxzA11 MET 243 HG3 0.00 -0.02 0.08 -0.04 2.56 2.58 1dxzA11 MET 243 HE3 0.00 0.01 -0.01 -0.04 2.10 2.07 1dxzA11 THR 244 H 0.00 -0.05 -0.60 -0.55 8.28 7.08 1dxzA11 THR 244 HA 0.00 0.09 0.35 -0.75 4.39 4.08 1dxzA11 THR 244 HB 0.00 0.02 0.04 -0.04 4.32 4.35 1dxzA11 THR 244 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 1dxzA11 LEU 245 H 0.00 0.57 -0.33 -0.55 8.37 8.06 1dxzA11 LEU 245 HA -0.00 0.05 0.43 -0.75 4.35 4.07 1dxzA11 LEU 245 HB2 -0.00 0.10 0.18 -0.04 1.64 1.88 1dxzA11 LEU 245 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.59 1dxzA11 LEU 245 HG -0.00 0.00 0.02 -0.04 1.64 1.62 1dxzA11 LEU 245 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1dxzA11 LEU 245 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1dxzA11 SER 246 H 0.00 0.49 -0.18 -0.55 8.46 8.22 1dxzA11 SER 246 HA 0.00 0.01 0.41 -0.75 4.49 4.16 1dxzA11 SER 246 HB2 0.00 0.12 0.25 -0.04 3.95 4.28 1dxzA11 SER 246 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 1dxzA11 ILE 247 H 0.00 0.72 -0.08 -0.55 8.25 8.35 1dxzA11 ILE 247 HA 0.01 -0.02 0.37 -0.75 4.18 3.78 1dxzA11 ILE 247 HB 0.00 0.08 0.14 -0.04 1.89 2.07 1dxzA11 ILE 247 HG12 0.00 -0.04 0.02 -0.04 1.49 1.44 1dxzA11 ILE 247 HG13 0.00 0.19 0.03 -0.04 1.21 1.39 1dxzA11 ILE 247 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.80 1dxzA11 ILE 247 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1dxzA11 SER 248 H 0.00 0.63 -0.19 -0.55 8.46 8.36 1dxzA11 SER 248 HA 0.00 -0.03 0.33 -0.75 4.49 4.04 1dxzA11 SER 248 HB2 -0.00 0.11 0.17 -0.04 3.95 4.18 1dxzA11 SER 248 HB3 -0.00 -0.06 0.07 -0.04 3.93 3.90 1dxzA11 VAL 249 H 0.00 0.41 -0.59 -0.55 8.24 7.51 1dxzA11 VAL 249 HA -0.00 0.07 0.55 -0.75 4.13 3.99 1dxzA11 VAL 249 HB 0.00 0.12 0.27 -0.04 2.12 2.47 1dxzA11 VAL 249 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 1dxzA11 VAL 249 HG23 -0.00 0.03 -0.01 -0.04 0.95 0.93 1dxzA11 LEU 250 H 0.01 0.76 0.25 -0.55 8.37 8.85 1dxzA11 LEU 250 HA 0.02 0.03 0.29 -0.75 4.35 3.94 1dxzA11 LEU 250 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 1dxzA11 LEU 250 HB3 0.02 -0.01 0.04 -0.04 1.64 1.64 1dxzA11 LEU 250 HG 0.01 -0.02 0.06 -0.04 1.64 1.65 1dxzA11 LEU 250 HD13 0.01 0.02 0.08 -0.04 0.93 0.99 1dxzA11 LEU 250 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 1dxzA11 LEU 251 H 0.01 0.66 -0.17 -0.55 8.37 8.32 1dxzA11 LEU 251 HA 0.02 0.02 0.33 -0.75 4.35 3.96 1dxzA11 LEU 251 HB2 0.01 -0.03 0.13 -0.04 1.64 1.71 1dxzA11 LEU 251 HB3 0.01 0.09 0.04 -0.04 1.64 1.73 1dxzA11 LEU 251 HG 0.02 -0.03 -0.06 -0.04 1.64 1.52 1dxzA11 LEU 251 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1dxzA11 LEU 251 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1dxzA11 SER 252 H 0.02 0.38 -0.23 -0.55 8.46 8.07 1dxzA11 SER 252 HA 0.03 0.01 0.56 -0.75 4.49 4.34 1dxzA11 SER 252 HB2 -0.00 -0.08 0.13 -0.04 3.95 3.95 1dxzA11 SER 252 HB3 0.00 0.08 0.21 -0.04 3.93 4.18 1dxzA11 LEU 253 H 0.04 0.51 -0.32 -0.55 8.37 8.05 1dxzA11 LEU 253 HA 0.16 0.05 0.57 -0.75 4.35 4.38 1dxzA11 LEU 253 HB2 0.04 0.15 0.07 -0.04 1.64 1.86 1dxzA11 LEU 253 HB3 0.06 0.06 0.08 -0.04 1.64 1.80 1dxzA11 LEU 253 HG 0.11 -0.01 0.05 -0.04 1.64 1.74 1dxzA11 LEU 253 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 1dxzA11 LEU 253 HD23 0.13 -0.02 0.02 -0.04 0.89 0.98 1dxzA11 THR 254 H 0.05 0.47 -0.10 -0.55 8.28 8.15 1dxzA11 THR 254 HA 0.03 0.05 0.51 -0.75 4.39 4.22 1dxzA11 THR 254 HB 0.03 0.04 0.18 -0.04 4.32 4.52 1dxzA11 THR 254 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.17 1dxzA11 VAL 255 H 0.06 0.63 -0.05 -0.55 8.24 8.33 1dxzA11 VAL 255 HA 0.03 0.07 0.63 -0.75 4.13 4.10 1dxzA11 VAL 255 HB 0.06 0.07 0.22 -0.04 2.12 2.42 1dxzA11 VAL 255 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.90 1dxzA11 VAL 255 HG23 0.03 0.03 0.05 -0.04 0.95 1.01 1dxzA11 PHE 256 H 0.19 0.45 -0.25 -0.55 8.34 8.17 1dxzA11 PHE 256 HA 0.00 0.03 0.55 -0.75 4.62 4.45 1dxzA11 PHE 256 HB2 0.00 0.09 0.19 -0.04 3.15 3.40 1dxzA11 PHE 256 HB3 0.00 0.11 0.20 -0.04 3.06 3.32 1dxzA11 PHE 256 HD2 0.00 0.01 0.03 -0.04 7.28 7.28 1dxzA11 PHE 256 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.33 1dxzA11 PHE 256 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1dxzA11 LEU 257 H 0.06 0.38 -0.36 -0.55 8.37 7.91 1dxzA11 LEU 257 HA -0.21 0.04 0.54 -0.75 4.35 3.96 1dxzA11 LEU 257 HB2 0.00 0.14 0.17 -0.04 1.64 1.91 1dxzA11 LEU 257 HB3 -0.01 0.06 0.19 -0.04 1.64 1.85 1dxzA11 LEU 257 HG -0.02 -0.02 0.02 -0.04 1.64 1.58 1dxzA11 LEU 257 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.68 1dxzA11 LEU 257 HD23 -0.08 -0.02 0.07 -0.04 0.89 0.82 1dxzA11 LEU 258 H -0.01 0.52 -0.26 -0.55 8.37 8.07 1dxzA11 LEU 258 HA -0.03 0.03 0.46 -0.75 4.35 4.06 1dxzA11 LEU 258 HB2 -0.00 0.23 0.28 -0.04 1.64 2.10 1dxzA11 LEU 258 HB3 -0.00 0.06 0.12 -0.04 1.64 1.79 1dxzA11 LEU 258 HG -0.01 -0.02 0.05 -0.04 1.64 1.62 1dxzA11 LEU 258 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1dxzA11 LEU 258 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 1dxzA11 VAL 259 H -0.03 0.67 -0.16 -0.55 8.24 8.17 1dxzA11 VAL 259 HA -0.02 0.02 0.40 -0.75 4.13 3.77 1dxzA11 VAL 259 HB -0.02 0.10 0.22 -0.04 2.12 2.38 1dxzA11 VAL 259 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.81 1dxzA11 VAL 259 HG23 0.05 0.04 0.06 -0.04 0.95 1.06 1dxzA11 ILE 260 H -0.22 0.42 -0.46 -0.55 8.25 7.44 1dxzA11 ILE 260 HA -0.16 -0.01 0.37 -0.75 4.18 3.63 1dxzA11 ILE 260 HB -0.29 0.12 0.24 -0.04 1.89 1.92 1dxzA11 ILE 260 HG12 -0.34 -0.07 0.04 -0.04 1.49 1.09 1dxzA11 ILE 260 HG13 -0.77 0.13 0.09 -0.04 1.21 0.61 1dxzA11 ILE 260 HG23 -0.13 -0.02 -0.08 -0.04 0.93 0.65 1dxzA11 ILE 260 HD13 -0.64 -0.03 -0.02 -0.04 0.88 0.15 1dxzA11 VAL 261 H -0.09 0.54 -0.20 -0.55 8.24 7.95 1dxzA11 VAL 261 HA -0.05 -0.01 0.43 -0.75 4.13 3.74 1dxzA11 VAL 261 HB -0.04 0.09 0.20 -0.04 2.12 2.33 1dxzA11 VAL 261 HG13 -0.02 -0.02 -0.03 -0.04 0.97 0.86 1dxzA11 VAL 261 HG23 -0.04 0.01 0.04 -0.04 0.95 0.91 1dxzA11 GLU 262 H -0.05 0.35 -0.53 -0.55 8.60 7.82 1dxzA11 GLU 262 HA -0.02 0.05 0.61 -0.75 4.29 4.18 1dxzA11 GLU 262 HB2 -0.02 0.19 0.20 -0.04 2.09 2.41 1dxzA11 GLU 262 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.88 1dxzA11 GLU 262 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.25 1dxzA11 GLU 262 HG3 -0.02 0.14 -0.06 -0.04 2.34 2.36 1dxzA11 LEU 263 H -0.05 0.32 -0.14 -0.55 8.37 7.96 1dxzA11 LEU 263 HA -0.02 0.09 0.23 -0.75 4.35 3.90 1dxzA11 LEU 263 HB2 -0.04 0.13 0.09 -0.04 1.64 1.78 1dxzA11 LEU 263 HB3 -0.04 -0.01 0.00 -0.04 1.64 1.55 1dxzA11 LEU 263 HG -0.01 0.02 -0.03 -0.04 1.64 1.58 1dxzA11 LEU 263 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1dxzA11 LEU 263 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 1dxzA11 ILE 264 H -0.04 0.60 -0.07 -0.55 8.25 8.19 1dxzA11 ILE 264 HA -0.03 -0.08 0.42 -0.75 4.18 3.74 1dxzA11 ILE 264 HB -0.04 0.12 0.14 -0.04 1.89 2.06 1dxzA11 ILE 264 HG12 -0.03 -0.08 0.04 -0.04 1.49 1.38 1dxzA11 ILE 264 HG13 -0.05 0.11 0.06 -0.04 1.21 1.28 1dxzA11 ILE 264 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1dxzA11 ILE 264 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.70 1dxzA11 PRO 265 HA -0.01 0.04 0.58 -0.51 4.44 4.53 1dxzA11 PRO 265 HB2 -0.01 -0.00 0.22 -0.04 2.28 2.45 1dxzA11 PRO 265 HB3 -0.01 -0.06 0.10 -0.04 2.02 2.01 1dxzA11 PRO 265 HG2 -0.02 0.10 0.14 -0.04 2.03 2.21 1dxzA11 PRO 265 HG3 -0.02 -0.04 0.12 -0.04 2.03 2.05 1dxzA11 PRO 265 HD2 -0.02 -0.11 -1.12 -0.04 3.68 2.38 1dxzA11 PRO 265 HD3 -0.02 -0.00 0.00 -0.04 3.65 3.59 1dxzA11 SER 266 H -0.01 0.46 -0.24 -0.55 8.46 8.12 1dxzA11 SER 266 HA -0.01 -0.02 0.39 -0.75 4.49 4.10 1dxzA11 SER 266 HB2 -0.01 0.11 0.20 -0.04 3.95 4.21 1dxzA11 SER 266 HB3 -0.01 0.09 -0.19 -0.04 3.93 3.79 1dxzA11 THR 267 H -0.01 0.75 0.13 -0.55 8.28 8.60 1dxzA11 THR 267 HA -0.01 0.16 0.62 -0.75 4.39 4.41 1dxzA11 THR 267 HB -0.01 0.02 0.03 -0.04 4.32 4.33 1dxzA11 THR 267 HG23 -0.00 -0.02 0.05 -0.04 1.22 1.21