============================================================================= 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 -4.789 -7.412 0.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dxzA17 PRO 236 HB2 0.00 -0.01 -0.04 -0.04 2.28 2.19 1dxzA17 PRO 236 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 1dxzA17 PRO 236 HG2 0.00 0.03 -0.04 -0.04 2.03 1.99 1dxzA17 PRO 236 HG3 0.00 0.01 0.01 -0.04 2.03 2.01 1dxzA17 PRO 236 HD2 0.00 0.04 0.03 -0.04 3.68 3.71 1dxzA17 PRO 236 HD3 0.00 0.01 0.02 -0.04 3.65 3.64 1dxzA17 PRO 236 HA 0.00 -0.16 0.17 -0.51 4.44 3.94 1dxzA17 THR 237 H 0.00 0.06 0.07 -0.55 8.28 7.86 1dxzA17 THR 237 HA 0.00 -0.15 0.35 -0.75 4.39 3.84 1dxzA17 THR 237 HB -0.00 0.07 0.14 -0.04 4.32 4.49 1dxzA17 THR 237 HG23 0.00 -0.01 0.03 -0.04 1.22 1.21 1dxzA17 ASP 238 H 0.00 -0.20 -0.13 -0.55 8.40 7.52 1dxzA17 ASP 238 HA -0.00 0.15 0.44 -0.75 4.63 4.47 1dxzA17 ASP 238 HB2 0.00 -0.01 -0.41 -0.04 2.71 2.25 1dxzA17 ASP 238 HB3 0.00 -0.00 -0.14 -0.04 2.70 2.52 1dxzA17 SER 239 H 0.00 0.04 0.02 -0.55 8.46 7.97 1dxzA17 SER 239 HA 0.00 0.19 0.37 -0.75 4.49 4.30 1dxzA17 SER 239 HB2 0.00 0.09 0.09 -0.04 3.95 4.10 1dxzA17 SER 239 HB3 0.00 -0.17 0.18 -0.04 3.93 3.90 1dxzA17 GLY 240 H 0.00 -0.02 0.05 -0.55 8.43 7.91 1dxzA17 GLY 240 HA2 0.00 -0.07 0.37 -0.51 4.01 3.80 1dxzA17 GLY 240 HA3 0.00 0.21 0.45 -0.51 4.01 4.16 1dxzA17 GLU 241 H 0.00 0.05 0.03 -0.55 8.60 8.13 1dxzA17 GLU 241 HA -0.00 0.05 0.31 -0.75 4.29 3.90 1dxzA17 GLU 241 HB2 -0.00 0.19 -0.75 -0.04 2.09 1.49 1dxzA17 GLU 241 HB3 -0.00 0.08 0.17 -0.04 1.99 2.21 1dxzA17 GLU 241 HG2 -0.00 -0.02 -0.06 -0.04 2.34 2.21 1dxzA17 GLU 241 HG3 -0.00 -0.05 -0.16 -0.04 2.34 2.09 1dxzA17 LYS 242 H 0.00 0.79 0.03 -0.55 8.42 8.69 1dxzA17 LYS 242 HA -0.00 0.15 0.57 -0.75 4.32 4.28 1dxzA17 LYS 242 HB2 0.00 0.10 0.13 -0.04 1.87 2.05 1dxzA17 LYS 242 HB3 0.00 0.03 0.09 -0.04 1.79 1.86 1dxzA17 LYS 242 HG2 0.00 -0.03 -0.16 -0.04 1.46 1.22 1dxzA17 LYS 242 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 1dxzA17 LYS 242 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 1dxzA17 LYS 242 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 1dxzA17 LYS 242 HE2 0.00 0.03 -0.01 -0.04 2.99 2.98 1dxzA17 LYS 242 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1dxzA17 MET 243 H 0.00 0.13 -0.29 -0.55 8.47 7.76 1dxzA17 MET 243 HA 0.00 0.18 0.43 -0.75 4.52 4.38 1dxzA17 MET 243 HB2 0.00 0.10 0.07 -0.04 2.15 2.29 1dxzA17 MET 243 HB3 0.00 -0.14 0.02 -0.04 2.03 1.87 1dxzA17 MET 243 HG2 0.00 0.03 0.08 -0.04 2.63 2.70 1dxzA17 MET 243 HG3 0.00 0.08 0.01 -0.04 2.56 2.61 1dxzA17 MET 243 HE3 0.00 0.03 -0.02 -0.04 2.10 2.07 1dxzA17 THR 244 H 0.00 -0.05 -0.50 -0.55 8.28 7.18 1dxzA17 THR 244 HA 0.00 0.10 0.45 -0.75 4.39 4.19 1dxzA17 THR 244 HB 0.00 0.17 0.09 -0.04 4.32 4.53 1dxzA17 THR 244 HG23 0.00 0.03 0.01 -0.04 1.22 1.22 1dxzA17 LEU 245 H 0.00 0.54 -0.13 -0.55 8.37 8.23 1dxzA17 LEU 245 HA -0.00 0.05 0.50 -0.75 4.35 4.14 1dxzA17 LEU 245 HB2 -0.00 0.06 0.27 -0.04 1.64 1.93 1dxzA17 LEU 245 HB3 -0.00 0.03 -0.02 -0.04 1.64 1.60 1dxzA17 LEU 245 HG -0.00 -0.01 0.06 -0.04 1.64 1.65 1dxzA17 LEU 245 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 1dxzA17 LEU 245 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1dxzA17 SER 246 H 0.00 0.35 -0.50 -0.55 8.46 7.77 1dxzA17 SER 246 HA 0.00 0.03 0.43 -0.75 4.49 4.20 1dxzA17 SER 246 HB2 0.00 -0.03 0.10 -0.04 3.95 3.98 1dxzA17 SER 246 HB3 0.00 0.00 0.24 -0.04 3.93 4.13 1dxzA17 ILE 247 H 0.00 0.38 -0.07 -0.55 8.25 8.01 1dxzA17 ILE 247 HA 0.01 -0.01 0.37 -0.75 4.18 3.80 1dxzA17 ILE 247 HB 0.00 0.10 0.22 -0.04 1.89 2.17 1dxzA17 ILE 247 HG12 0.00 -0.01 0.05 -0.04 1.49 1.50 1dxzA17 ILE 247 HG13 0.00 0.13 0.11 -0.04 1.21 1.42 1dxzA17 ILE 247 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 1dxzA17 ILE 247 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 1dxzA17 SER 248 H 0.00 0.71 -0.11 -0.55 8.46 8.52 1dxzA17 SER 248 HA 0.00 -0.02 0.33 -0.75 4.49 4.04 1dxzA17 SER 248 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.98 1dxzA17 SER 248 HB3 -0.00 0.13 0.11 -0.04 3.93 4.12 1dxzA17 VAL 249 H 0.00 0.35 -0.70 -0.55 8.24 7.34 1dxzA17 VAL 249 HA -0.00 0.08 0.58 -0.75 4.13 4.03 1dxzA17 VAL 249 HB 0.00 0.11 0.28 -0.04 2.12 2.47 1dxzA17 VAL 249 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.84 1dxzA17 VAL 249 HG23 -0.00 0.04 -0.00 -0.04 0.95 0.94 1dxzA17 LEU 250 H 0.01 0.78 0.26 -0.55 8.37 8.87 1dxzA17 LEU 250 HA 0.02 0.04 0.27 -0.75 4.35 3.93 1dxzA17 LEU 250 HB2 0.01 0.04 0.12 -0.04 1.64 1.77 1dxzA17 LEU 250 HB3 0.02 -0.01 0.04 -0.04 1.64 1.64 1dxzA17 LEU 250 HG 0.01 -0.01 0.05 -0.04 1.64 1.66 1dxzA17 LEU 250 HD13 0.01 0.02 0.07 -0.04 0.93 0.99 1dxzA17 LEU 250 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 1dxzA17 LEU 251 H 0.01 0.64 -0.13 -0.55 8.37 8.34 1dxzA17 LEU 251 HA 0.02 0.03 0.33 -0.75 4.35 3.97 1dxzA17 LEU 251 HB2 0.01 0.02 0.16 -0.04 1.64 1.80 1dxzA17 LEU 251 HB3 0.01 0.03 -0.00 -0.04 1.64 1.64 1dxzA17 LEU 251 HG 0.01 -0.01 -0.02 -0.04 1.64 1.58 1dxzA17 LEU 251 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 1dxzA17 LEU 251 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1dxzA17 SER 252 H 0.02 0.36 -0.23 -0.55 8.46 8.06 1dxzA17 SER 252 HA 0.03 0.01 0.54 -0.75 4.49 4.32 1dxzA17 SER 252 HB2 -0.00 -0.07 0.13 -0.04 3.95 3.96 1dxzA17 SER 252 HB3 0.00 0.06 0.21 -0.04 3.93 4.16 1dxzA17 LEU 253 H 0.04 0.52 -0.35 -0.55 8.37 8.03 1dxzA17 LEU 253 HA 0.16 0.05 0.56 -0.75 4.35 4.36 1dxzA17 LEU 253 HB2 0.04 0.17 0.07 -0.04 1.64 1.88 1dxzA17 LEU 253 HB3 0.06 0.06 0.07 -0.04 1.64 1.79 1dxzA17 LEU 253 HG 0.06 -0.02 -0.01 -0.04 1.64 1.63 1dxzA17 LEU 253 HD13 0.15 -0.02 0.03 -0.04 0.93 1.05 1dxzA17 LEU 253 HD23 0.07 -0.00 0.01 -0.04 0.89 0.93 1dxzA17 THR 254 H 0.05 0.46 -0.11 -0.55 8.28 8.14 1dxzA17 THR 254 HA 0.03 0.04 0.50 -0.75 4.39 4.22 1dxzA17 THR 254 HB 0.03 0.05 0.20 -0.04 4.32 4.55 1dxzA17 THR 254 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 1dxzA17 VAL 255 H 0.06 0.64 -0.04 -0.55 8.24 8.34 1dxzA17 VAL 255 HA 0.03 0.06 0.60 -0.75 4.13 4.08 1dxzA17 VAL 255 HB 0.06 0.07 0.21 -0.04 2.12 2.42 1dxzA17 VAL 255 HG13 0.05 -0.00 -0.08 -0.04 0.97 0.90 1dxzA17 VAL 255 HG23 0.03 0.03 0.04 -0.04 0.95 1.01 1dxzA17 PHE 256 H 0.19 0.49 -0.22 -0.55 8.34 8.25 1dxzA17 PHE 256 HA 0.00 0.03 0.53 -0.75 4.62 4.43 1dxzA17 PHE 256 HB2 0.00 0.08 0.19 -0.04 3.15 3.37 1dxzA17 PHE 256 HB3 0.00 0.10 0.20 -0.04 3.06 3.32 1dxzA17 PHE 256 HD2 0.00 0.01 0.03 -0.04 7.28 7.28 1dxzA17 PHE 256 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1dxzA17 PHE 256 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1dxzA17 LEU 257 H 0.06 0.40 -0.36 -0.55 8.37 7.93 1dxzA17 LEU 257 HA -0.21 0.04 0.55 -0.75 4.35 3.97 1dxzA17 LEU 257 HB2 0.00 0.12 0.16 -0.04 1.64 1.89 1dxzA17 LEU 257 HB3 -0.01 0.05 0.19 -0.04 1.64 1.84 1dxzA17 LEU 257 HG -0.05 -0.03 -0.04 -0.04 1.64 1.48 1dxzA17 LEU 257 HD13 -0.06 -0.01 0.05 -0.04 0.93 0.87 1dxzA17 LEU 257 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.83 1dxzA17 LEU 258 H -0.01 0.43 -0.34 -0.55 8.37 7.91 1dxzA17 LEU 258 HA -0.03 0.03 0.51 -0.75 4.35 4.10 1dxzA17 LEU 258 HB2 -0.00 0.19 0.26 -0.04 1.64 2.05 1dxzA17 LEU 258 HB3 0.00 0.10 0.17 -0.04 1.64 1.86 1dxzA17 LEU 258 HG -0.01 -0.02 0.01 -0.04 1.64 1.57 1dxzA17 LEU 258 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1dxzA17 LEU 258 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1dxzA17 VAL 259 H -0.03 0.61 -0.13 -0.55 8.24 8.14 1dxzA17 VAL 259 HA -0.02 0.03 0.38 -0.75 4.13 3.75 1dxzA17 VAL 259 HB -0.02 0.11 0.20 -0.04 2.12 2.36 1dxzA17 VAL 259 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 1dxzA17 VAL 259 HG23 0.05 0.04 0.06 -0.04 0.95 1.06 1dxzA17 ILE 260 H -0.21 0.31 -0.59 -0.55 8.25 7.22 1dxzA17 ILE 260 HA -0.15 0.03 0.44 -0.75 4.18 3.75 1dxzA17 ILE 260 HB -0.27 0.11 0.22 -0.04 1.89 1.90 1dxzA17 ILE 260 HG12 -0.32 -0.06 0.03 -0.04 1.49 1.11 1dxzA17 ILE 260 HG13 -0.70 0.11 0.06 -0.04 1.21 0.64 1dxzA17 ILE 260 HG23 -0.13 -0.02 -0.09 -0.04 0.93 0.66 1dxzA17 ILE 260 HD13 -0.64 -0.03 -0.02 -0.04 0.88 0.15 1dxzA17 VAL 261 H -0.09 0.52 -0.12 -0.55 8.24 8.00 1dxzA17 VAL 261 HA -0.05 -0.00 0.40 -0.75 4.13 3.72 1dxzA17 VAL 261 HB -0.04 0.07 0.20 -0.04 2.12 2.31 1dxzA17 VAL 261 HG13 -0.02 -0.02 -0.01 -0.04 0.97 0.88 1dxzA17 VAL 261 HG23 -0.04 0.01 0.05 -0.04 0.95 0.93 1dxzA17 GLU 262 H -0.05 0.28 -0.60 -0.55 8.60 7.68 1dxzA17 GLU 262 HA -0.02 0.07 0.61 -0.75 4.29 4.19 1dxzA17 GLU 262 HB2 -0.03 0.10 0.14 -0.04 2.09 2.26 1dxzA17 GLU 262 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 1dxzA17 GLU 262 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.24 1dxzA17 GLU 262 HG3 -0.02 0.13 -0.05 -0.04 2.34 2.37 1dxzA17 LEU 263 H -0.04 0.31 -0.11 -0.55 8.37 7.98 1dxzA17 LEU 263 HA -0.02 0.06 0.23 -0.75 4.35 3.87 1dxzA17 LEU 263 HB2 -0.04 0.04 0.17 -0.04 1.64 1.77 1dxzA17 LEU 263 HB3 -0.02 -0.07 0.00 -0.04 1.64 1.50 1dxzA17 LEU 263 HG -0.02 0.08 0.05 -0.04 1.64 1.70 1dxzA17 LEU 263 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 1dxzA17 LEU 263 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1dxzA17 ILE 264 H -0.04 0.56 -0.11 -0.55 8.25 8.11 1dxzA17 ILE 264 HA -0.03 -0.08 0.35 -0.75 4.18 3.67 1dxzA17 ILE 264 HB -0.04 0.11 0.11 -0.04 1.89 2.04 1dxzA17 ILE 264 HG12 -0.03 -0.09 0.04 -0.04 1.49 1.36 1dxzA17 ILE 264 HG13 -0.05 0.08 0.07 -0.04 1.21 1.27 1dxzA17 ILE 264 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.70 1dxzA17 ILE 264 HD13 -0.04 -0.03 -0.08 -0.04 0.88 0.68 1dxzA17 PRO 265 HA -0.01 -0.02 0.60 -0.51 4.44 4.49 1dxzA17 PRO 265 HB2 -0.01 0.00 0.18 -0.04 2.28 2.41 1dxzA17 PRO 265 HB3 -0.01 -0.07 0.09 -0.04 2.02 1.98 1dxzA17 PRO 265 HG2 -0.02 0.08 0.17 -0.04 2.03 2.22 1dxzA17 PRO 265 HG3 -0.02 -0.06 0.11 -0.04 2.03 2.03 1dxzA17 PRO 265 HD2 -0.02 -0.05 -1.02 -0.04 3.68 2.54 1dxzA17 PRO 265 HD3 -0.02 -0.04 -0.01 -0.04 3.65 3.54 1dxzA17 SER 266 H -0.01 0.27 0.06 -0.55 8.46 8.23 1dxzA17 SER 266 HA -0.01 0.05 0.51 -0.75 4.49 4.30 1dxzA17 SER 266 HB2 -0.01 -0.11 0.07 -0.04 3.95 3.87 1dxzA17 SER 266 HB3 -0.01 0.18 -0.18 -0.04 3.93 3.88 1dxzA17 THR 267 H -0.01 0.31 0.13 -0.55 8.28 8.16 1dxzA17 THR 267 HA -0.01 0.04 0.24 -0.75 4.39 3.91 1dxzA17 THR 267 HB -0.01 0.05 -0.20 -0.04 4.32 4.12 1dxzA17 THR 267 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22