============================================================================= 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 -4.709 -7.385 0.624 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dxzA20 PRO 236 HB2 -0.00 0.03 -0.16 -0.04 2.28 2.11 1dxzA20 PRO 236 HB3 -0.00 0.03 0.02 -0.04 2.02 2.03 1dxzA20 PRO 236 HG2 -0.00 -0.09 0.02 -0.04 2.03 1.91 1dxzA20 PRO 236 HG3 -0.00 0.05 0.02 -0.04 2.03 2.05 1dxzA20 PRO 236 HD2 -0.00 -0.11 0.07 -0.04 3.68 3.60 1dxzA20 PRO 236 HD3 -0.00 0.05 0.04 -0.04 3.65 3.70 1dxzA20 PRO 236 HA -0.00 0.02 0.22 -0.51 4.44 4.17 1dxzA20 THR 237 H -0.00 0.09 0.03 -0.55 8.28 7.85 1dxzA20 THR 237 HA -0.00 -0.19 0.41 -0.75 4.39 3.85 1dxzA20 THR 237 HB -0.00 0.26 0.18 -0.04 4.32 4.72 1dxzA20 THR 237 HG23 -0.00 -0.04 -0.08 -0.04 1.22 1.06 1dxzA20 ASP 238 H -0.00 -0.07 0.13 -0.55 8.40 7.92 1dxzA20 ASP 238 HA -0.00 0.25 0.51 -0.75 4.63 4.63 1dxzA20 ASP 238 HB2 -0.00 -0.19 0.23 -0.04 2.71 2.71 1dxzA20 ASP 238 HB3 -0.00 0.08 0.04 -0.04 2.70 2.78 1dxzA20 SER 239 H -0.00 -0.26 0.15 -0.55 8.46 7.81 1dxzA20 SER 239 HA 0.00 0.20 0.34 -0.75 4.49 4.28 1dxzA20 SER 239 HB2 0.00 0.28 -0.01 -0.04 3.95 4.17 1dxzA20 SER 239 HB3 0.00 -0.06 -0.00 -0.04 3.93 3.83 1dxzA20 GLY 240 H 0.00 0.06 0.14 -0.55 8.43 8.08 1dxzA20 GLY 240 HA2 0.00 0.22 0.66 -0.51 4.01 4.38 1dxzA20 GLY 240 HA3 0.00 0.17 0.37 -0.51 4.01 4.04 1dxzA20 GLU 241 H 0.00 -0.06 0.18 -0.55 8.60 8.18 1dxzA20 GLU 241 HA -0.00 0.09 0.40 -0.75 4.29 4.02 1dxzA20 GLU 241 HB2 0.00 0.25 0.22 -0.04 2.09 2.51 1dxzA20 GLU 241 HB3 -0.00 0.11 0.22 -0.04 1.99 2.28 1dxzA20 GLU 241 HG2 -0.00 -0.10 0.08 -0.04 2.34 2.28 1dxzA20 GLU 241 HG3 0.00 -0.08 -0.31 -0.04 2.34 1.90 1dxzA20 LYS 242 H 0.00 0.24 0.27 -0.55 8.42 8.37 1dxzA20 LYS 242 HA 0.00 0.09 0.45 -0.75 4.32 4.10 1dxzA20 LYS 242 HB2 0.00 0.04 0.18 -0.04 1.87 2.05 1dxzA20 LYS 242 HB3 0.00 0.05 0.15 -0.04 1.79 1.95 1dxzA20 LYS 242 HG2 0.00 0.02 -0.13 -0.04 1.46 1.31 1dxzA20 LYS 242 HG3 0.00 -0.00 0.10 -0.04 1.46 1.51 1dxzA20 LYS 242 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1dxzA20 LYS 242 HD3 0.00 0.04 0.01 -0.04 1.68 1.68 1dxzA20 LYS 242 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1dxzA20 LYS 242 HE3 0.00 -0.03 0.05 -0.04 2.99 2.97 1dxzA20 MET 243 H 0.00 0.38 -0.34 -0.55 8.47 7.96 1dxzA20 MET 243 HA 0.00 0.10 0.46 -0.75 4.52 4.33 1dxzA20 MET 243 HB2 0.00 0.08 0.13 -0.04 2.15 2.31 1dxzA20 MET 243 HB3 0.00 -0.12 0.03 -0.04 2.03 1.90 1dxzA20 MET 243 HG2 0.00 -0.02 -0.13 -0.04 2.63 2.44 1dxzA20 MET 243 HG3 0.00 0.02 0.03 -0.04 2.56 2.57 1dxzA20 MET 243 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1dxzA20 THR 244 H 0.00 -0.04 -0.65 -0.55 8.28 7.04 1dxzA20 THR 244 HA 0.00 0.12 0.29 -0.75 4.39 4.04 1dxzA20 THR 244 HB 0.00 0.02 0.06 -0.04 4.32 4.36 1dxzA20 THR 244 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 1dxzA20 LEU 245 H 0.00 0.54 -0.41 -0.55 8.37 7.95 1dxzA20 LEU 245 HA -0.00 0.06 0.43 -0.75 4.35 4.08 1dxzA20 LEU 245 HB2 -0.00 0.08 0.13 -0.04 1.64 1.81 1dxzA20 LEU 245 HB3 -0.00 0.03 -0.02 -0.04 1.64 1.60 1dxzA20 LEU 245 HG -0.00 -0.06 -0.05 -0.04 1.64 1.48 1dxzA20 LEU 245 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1dxzA20 LEU 245 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1dxzA20 SER 246 H 0.00 0.49 -0.10 -0.55 8.46 8.31 1dxzA20 SER 246 HA 0.00 0.02 0.38 -0.75 4.49 4.14 1dxzA20 SER 246 HB2 0.00 -0.03 0.10 -0.04 3.95 3.98 1dxzA20 SER 246 HB3 0.00 0.07 0.18 -0.04 3.93 4.15 1dxzA20 ILE 247 H 0.00 0.57 -0.28 -0.55 8.25 7.99 1dxzA20 ILE 247 HA 0.01 0.03 0.51 -0.75 4.18 3.97 1dxzA20 ILE 247 HB 0.00 0.07 0.11 -0.04 1.89 2.03 1dxzA20 ILE 247 HG12 0.00 -0.03 -0.02 -0.04 1.49 1.41 1dxzA20 ILE 247 HG13 0.00 0.19 -0.02 -0.04 1.21 1.34 1dxzA20 ILE 247 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.81 1dxzA20 ILE 247 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 1dxzA20 SER 248 H 0.00 0.62 -0.07 -0.55 8.46 8.47 1dxzA20 SER 248 HA 0.00 -0.00 0.31 -0.75 4.49 4.05 1dxzA20 SER 248 HB2 -0.00 0.05 0.18 -0.04 3.95 4.14 1dxzA20 SER 248 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.91 1dxzA20 VAL 249 H 0.00 0.30 -0.67 -0.55 8.24 7.32 1dxzA20 VAL 249 HA -0.00 0.12 0.63 -0.75 4.13 4.13 1dxzA20 VAL 249 HB 0.00 0.06 0.13 -0.04 2.12 2.28 1dxzA20 VAL 249 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 1dxzA20 VAL 249 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.89 1dxzA20 LEU 250 H 0.01 0.64 0.14 -0.55 8.37 8.62 1dxzA20 LEU 250 HA 0.02 0.03 0.30 -0.75 4.35 3.95 1dxzA20 LEU 250 HB2 0.01 0.11 0.23 -0.04 1.64 1.95 1dxzA20 LEU 250 HB3 0.01 -0.04 0.09 -0.04 1.64 1.66 1dxzA20 LEU 250 HG 0.01 0.01 0.18 -0.04 1.64 1.80 1dxzA20 LEU 250 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1dxzA20 LEU 250 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1dxzA20 LEU 251 H 0.01 0.61 -0.08 -0.55 8.37 8.37 1dxzA20 LEU 251 HA 0.02 0.04 0.45 -0.75 4.35 4.10 1dxzA20 LEU 251 HB2 0.01 0.04 0.16 -0.04 1.64 1.81 1dxzA20 LEU 251 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 1dxzA20 LEU 251 HG 0.01 0.00 -0.02 -0.04 1.64 1.59 1dxzA20 LEU 251 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1dxzA20 LEU 251 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1dxzA20 SER 252 H 0.02 0.30 -0.33 -0.55 8.46 7.91 1dxzA20 SER 252 HA 0.03 0.02 0.49 -0.75 4.49 4.28 1dxzA20 SER 252 HB2 -0.00 -0.06 0.08 -0.04 3.95 3.93 1dxzA20 SER 252 HB3 0.00 0.02 0.15 -0.04 3.93 4.07 1dxzA20 LEU 253 H 0.04 0.49 -0.31 -0.55 8.37 8.04 1dxzA20 LEU 253 HA 0.15 0.04 0.50 -0.75 4.35 4.29 1dxzA20 LEU 253 HB2 0.04 0.18 0.09 -0.04 1.64 1.91 1dxzA20 LEU 253 HB3 0.05 0.07 0.08 -0.04 1.64 1.80 1dxzA20 LEU 253 HG 0.06 -0.02 -0.01 -0.04 1.64 1.63 1dxzA20 LEU 253 HD13 0.14 -0.02 0.01 -0.04 0.93 1.03 1dxzA20 LEU 253 HD23 0.07 -0.00 0.00 -0.04 0.89 0.91 1dxzA20 THR 254 H 0.05 0.54 -0.16 -0.55 8.28 8.16 1dxzA20 THR 254 HA 0.03 0.03 0.47 -0.75 4.39 4.17 1dxzA20 THR 254 HB 0.03 0.09 0.22 -0.04 4.32 4.61 1dxzA20 THR 254 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 1dxzA20 VAL 255 H 0.06 0.55 -0.12 -0.55 8.24 8.18 1dxzA20 VAL 255 HA 0.03 0.05 0.52 -0.75 4.13 3.99 1dxzA20 VAL 255 HB 0.06 0.07 0.21 -0.04 2.12 2.42 1dxzA20 VAL 255 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.89 1dxzA20 VAL 255 HG23 0.03 0.03 0.05 -0.04 0.95 1.01 1dxzA20 PHE 256 H 0.19 0.57 -0.17 -0.55 8.34 8.38 1dxzA20 PHE 256 HA 0.00 0.02 0.47 -0.75 4.62 4.35 1dxzA20 PHE 256 HB2 0.00 0.06 0.17 -0.04 3.15 3.34 1dxzA20 PHE 256 HB3 0.00 0.11 0.20 -0.04 3.06 3.33 1dxzA20 PHE 256 HD2 0.00 0.01 0.02 -0.04 7.28 7.27 1dxzA20 PHE 256 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1dxzA20 PHE 256 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.26 1dxzA20 LEU 257 H 0.06 0.50 -0.31 -0.55 8.37 8.08 1dxzA20 LEU 257 HA -0.23 0.02 0.52 -0.75 4.35 3.92 1dxzA20 LEU 257 HB2 -0.00 0.09 0.15 -0.04 1.64 1.84 1dxzA20 LEU 257 HB3 -0.01 0.08 0.17 -0.04 1.64 1.85 1dxzA20 LEU 257 HG -0.07 -0.05 0.08 -0.04 1.64 1.56 1dxzA20 LEU 257 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 1dxzA20 LEU 257 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 1dxzA20 LEU 258 H -0.02 0.50 -0.28 -0.55 8.37 8.03 1dxzA20 LEU 258 HA -0.03 0.02 0.49 -0.75 4.35 4.08 1dxzA20 LEU 258 HB2 -0.00 0.17 0.24 -0.04 1.64 2.00 1dxzA20 LEU 258 HB3 -0.00 0.09 0.16 -0.04 1.64 1.85 1dxzA20 LEU 258 HG -0.01 -0.03 0.01 -0.04 1.64 1.57 1dxzA20 LEU 258 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1dxzA20 LEU 258 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1dxzA20 VAL 259 H -0.04 0.63 -0.10 -0.55 8.24 8.18 1dxzA20 VAL 259 HA -0.02 0.02 0.36 -0.75 4.13 3.73 1dxzA20 VAL 259 HB -0.01 0.11 0.20 -0.04 2.12 2.38 1dxzA20 VAL 259 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 1dxzA20 VAL 259 HG23 0.05 0.03 0.04 -0.04 0.95 1.03 1dxzA20 ILE 260 H -0.21 0.35 -0.54 -0.55 8.25 7.30 1dxzA20 ILE 260 HA -0.15 0.02 0.46 -0.75 4.18 3.76 1dxzA20 ILE 260 HB -0.28 0.13 0.22 -0.04 1.89 1.91 1dxzA20 ILE 260 HG12 -0.31 -0.06 0.03 -0.04 1.49 1.12 1dxzA20 ILE 260 HG13 -0.69 0.11 0.05 -0.04 1.21 0.64 1dxzA20 ILE 260 HG23 -0.13 -0.02 -0.09 -0.04 0.93 0.66 1dxzA20 ILE 260 HD13 -0.65 -0.02 -0.02 -0.04 0.88 0.14 1dxzA20 VAL 261 H -0.09 0.52 -0.10 -0.55 8.24 8.02 1dxzA20 VAL 261 HA -0.05 -0.00 0.40 -0.75 4.13 3.72 1dxzA20 VAL 261 HB -0.04 0.07 0.21 -0.04 2.12 2.32 1dxzA20 VAL 261 HG13 -0.02 -0.02 -0.01 -0.04 0.97 0.88 1dxzA20 VAL 261 HG23 -0.05 0.01 0.05 -0.04 0.95 0.93 1dxzA20 GLU 262 H -0.05 0.28 -0.60 -0.55 8.60 7.69 1dxzA20 GLU 262 HA -0.02 0.07 0.61 -0.75 4.29 4.20 1dxzA20 GLU 262 HB2 -0.02 0.10 0.14 -0.04 2.09 2.27 1dxzA20 GLU 262 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 1dxzA20 GLU 262 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.24 1dxzA20 GLU 262 HG3 -0.02 0.14 -0.05 -0.04 2.34 2.37 1dxzA20 LEU 263 H -0.04 0.32 -0.10 -0.55 8.37 8.00 1dxzA20 LEU 263 HA -0.02 0.05 0.21 -0.75 4.35 3.85 1dxzA20 LEU 263 HB2 -0.04 0.05 0.17 -0.04 1.64 1.78 1dxzA20 LEU 263 HB3 -0.02 -0.09 0.00 -0.04 1.64 1.50 1dxzA20 LEU 263 HG -0.02 0.07 0.05 -0.04 1.64 1.70 1dxzA20 LEU 263 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.83 1dxzA20 LEU 263 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 1dxzA20 ILE 264 H -0.04 0.53 -0.14 -0.55 8.25 8.05 1dxzA20 ILE 264 HA -0.02 -0.08 0.36 -0.75 4.18 3.68 1dxzA20 ILE 264 HB -0.03 0.12 0.10 -0.04 1.89 2.03 1dxzA20 ILE 264 HG12 -0.03 -0.09 0.03 -0.04 1.49 1.36 1dxzA20 ILE 264 HG13 -0.05 0.10 0.07 -0.04 1.21 1.29 1dxzA20 ILE 264 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.70 1dxzA20 ILE 264 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.69 1dxzA20 PRO 265 HA -0.01 -0.01 0.61 -0.51 4.44 4.52 1dxzA20 PRO 265 HB2 -0.01 0.00 0.17 -0.04 2.28 2.40 1dxzA20 PRO 265 HB3 -0.01 -0.07 0.09 -0.04 2.02 1.99 1dxzA20 PRO 265 HG2 -0.02 0.07 0.18 -0.04 2.03 2.23 1dxzA20 PRO 265 HG3 -0.02 -0.06 0.12 -0.04 2.03 2.03 1dxzA20 PRO 265 HD2 -0.02 -0.04 -0.92 -0.04 3.68 2.66 1dxzA20 PRO 265 HD3 -0.02 -0.03 0.01 -0.04 3.65 3.56 1dxzA20 SER 266 H -0.01 0.25 0.06 -0.55 8.46 8.21 1dxzA20 SER 266 HA -0.01 0.05 0.48 -0.75 4.49 4.26 1dxzA20 SER 266 HB2 -0.01 0.21 -0.17 -0.04 3.95 3.94 1dxzA20 SER 266 HB3 -0.01 0.01 0.04 -0.04 3.93 3.93 1dxzA20 THR 267 H -0.01 0.36 0.12 -0.55 8.28 8.20 1dxzA20 THR 267 HA -0.00 0.04 0.24 -0.75 4.39 3.92 1dxzA20 THR 267 HB -0.01 -0.03 -0.29 -0.04 4.32 3.96 1dxzA20 THR 267 HG23 -0.00 0.02 0.06 -0.04 1.22 1.25