============================================================================= 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. TYR 29 0.840 -8.022 -3.482 -3.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gp8A16 ILE 264 HA 0.00 -0.11 0.20 -0.75 4.18 3.52 1gp8A16 ILE 264 HB 0.00 -0.01 0.04 -0.04 1.89 1.87 1gp8A16 ILE 264 HG12 0.00 -0.01 0.03 -0.04 1.49 1.48 1gp8A16 ILE 264 HG13 0.00 -0.02 0.05 -0.04 1.21 1.20 1gp8A16 ILE 264 HG23 0.00 0.06 -0.05 -0.04 0.93 0.91 1gp8A16 ILE 264 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 1gp8A16 THR 265 H 0.00 0.02 0.07 -0.55 8.28 7.83 1gp8A16 THR 265 HA 0.00 0.03 0.36 -0.75 4.39 4.02 1gp8A16 THR 265 HB 0.00 0.02 0.12 -0.04 4.32 4.41 1gp8A16 THR 265 HG23 0.00 0.00 -0.08 -0.04 1.22 1.10 1gp8A16 GLY 266 H 0.00 0.04 0.11 -0.55 8.43 8.03 1gp8A16 GLY 266 HA2 0.00 -0.03 0.31 -0.51 4.01 3.79 1gp8A16 GLY 266 HA3 0.00 0.18 0.68 -0.51 4.01 4.36 1gp8A16 ASP 267 H 0.00 0.06 0.09 -0.55 8.40 8.00 1gp8A16 ASP 267 HA 0.00 0.12 0.52 -0.75 4.63 4.52 1gp8A16 ASP 267 HB2 0.00 -0.04 0.19 -0.04 2.71 2.82 1gp8A16 ASP 267 HB3 0.00 -0.03 0.11 -0.04 2.70 2.74 1gp8A16 VAL 268 H 0.00 0.30 0.23 -0.55 8.24 8.22 1gp8A16 VAL 268 HA 0.00 0.09 0.28 -0.75 4.13 3.74 1gp8A16 VAL 268 HB 0.00 -0.04 0.13 -0.04 2.12 2.17 1gp8A16 VAL 268 HG13 0.00 -0.07 0.08 -0.04 0.97 0.94 1gp8A16 VAL 268 HG23 0.00 0.06 0.09 -0.04 0.95 1.06 1gp8A16 SER 269 H 0.00 0.18 0.15 -0.55 8.46 8.24 1gp8A16 SER 269 HA 0.00 0.06 0.36 -0.75 4.49 4.17 1gp8A16 SER 269 HB2 0.00 0.06 0.01 -0.04 3.95 3.98 1gp8A16 SER 269 HB3 0.00 0.05 0.14 -0.04 3.93 4.08 1gp8A16 ALA 270 H 0.00 0.04 -0.41 -0.55 8.40 7.49 1gp8A16 ALA 270 HA 0.00 0.04 0.29 -0.75 4.34 3.93 1gp8A16 ALA 270 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 1gp8A16 ALA 271 H 0.00 0.13 -0.24 -0.55 8.40 7.74 1gp8A16 ALA 271 HA 0.00 0.00 0.33 -0.75 4.34 3.92 1gp8A16 ALA 271 HB3 0.00 0.03 0.00 -0.04 1.41 1.41 1gp8A16 ASN 272 H 0.00 0.40 -0.27 -0.55 8.53 8.12 1gp8A16 ASN 272 HA 0.00 -0.04 0.34 -0.75 4.76 4.32 1gp8A16 ASN 272 HB2 0.00 0.07 0.21 -0.04 2.88 3.13 1gp8A16 ASN 272 HB3 0.00 -0.05 0.02 -0.04 2.79 2.73 1gp8A16 ASN 272 HD21 0.00 -0.04 0.02 -0.04 7.03 6.98 1gp8A16 ASN 272 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 1gp8A16 LYS 273 H 0.01 0.76 0.01 -0.55 8.42 8.64 1gp8A16 LYS 273 HA 0.01 -0.04 0.33 -0.75 4.32 3.87 1gp8A16 LYS 273 HB2 0.01 0.06 0.09 -0.04 1.87 1.98 1gp8A16 LYS 273 HB3 0.01 0.00 0.14 -0.04 1.79 1.90 1gp8A16 LYS 273 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.35 1gp8A16 LYS 273 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1gp8A16 LYS 273 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1gp8A16 LYS 273 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 1gp8A16 LYS 273 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1gp8A16 LYS 273 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1gp8A16 ASP 274 H 0.00 0.49 -0.09 -0.55 8.40 8.26 1gp8A16 ASP 274 HA 0.00 -0.06 0.35 -0.75 4.63 4.18 1gp8A16 ASP 274 HB2 0.00 0.19 0.19 -0.04 2.71 3.06 1gp8A16 ASP 274 HB3 0.00 -0.01 0.06 -0.04 2.70 2.72 1gp8A16 ALA 275 H 0.00 0.50 -0.11 -0.55 8.40 8.25 1gp8A16 ALA 275 HA 0.00 -0.08 0.37 -0.75 4.34 3.88 1gp8A16 ALA 275 HB3 0.00 0.01 0.15 -0.04 1.41 1.53 1gp8A16 ILE 276 H 0.01 0.50 -0.08 -0.55 8.25 8.13 1gp8A16 ILE 276 HA 0.02 -0.08 0.35 -0.75 4.18 3.71 1gp8A16 ILE 276 HB 0.02 0.22 0.19 -0.04 1.89 2.28 1gp8A16 ILE 276 HG12 0.01 -0.07 0.01 -0.04 1.49 1.41 1gp8A16 ILE 276 HG13 0.01 0.17 0.02 -0.04 1.21 1.37 1gp8A16 ILE 276 HG23 0.03 -0.04 -0.07 -0.04 0.93 0.81 1gp8A16 ILE 276 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 1gp8A16 ARG 277 H 0.01 0.61 -0.14 -0.55 8.46 8.39 1gp8A16 ARG 277 HA 0.02 -0.05 0.33 -0.75 4.34 3.88 1gp8A16 ARG 277 HB2 0.00 0.09 0.27 -0.04 1.90 2.22 1gp8A16 ARG 277 HB3 0.00 -0.08 0.06 -0.04 1.80 1.74 1gp8A16 ARG 277 HG2 0.01 0.24 -0.15 -0.04 1.67 1.73 1gp8A16 ARG 277 HG3 0.01 -0.08 -0.03 -0.04 1.67 1.52 1gp8A16 ARG 277 HD2 0.02 -0.03 0.00 -0.04 3.22 3.17 1gp8A16 ARG 277 HD3 0.02 0.02 -0.08 -0.04 3.22 3.14 1gp8A16 LYS 278 H -0.00 0.42 -0.01 -0.55 8.42 8.28 1gp8A16 LYS 278 HA -0.02 -0.05 0.38 -0.75 4.32 3.88 1gp8A16 LYS 278 HB2 -0.00 0.14 0.18 -0.04 1.87 2.15 1gp8A16 LYS 278 HB3 -0.01 -0.00 0.05 -0.04 1.79 1.79 1gp8A16 LYS 278 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1gp8A16 LYS 278 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.44 1gp8A16 LYS 278 HD2 -0.00 0.03 0.02 -0.04 1.69 1.69 1gp8A16 LYS 278 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 1gp8A16 LYS 278 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1gp8A16 LYS 278 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.93 1gp8A16 GLN 279 H 0.00 0.52 -0.05 -0.55 8.47 8.39 1gp8A16 GLN 279 HA -0.00 -0.06 0.28 -0.75 4.36 3.82 1gp8A16 GLN 279 HB2 0.01 0.22 0.16 -0.04 2.15 2.49 1gp8A16 GLN 279 HB3 0.02 -0.03 -0.05 -0.04 2.02 1.92 1gp8A16 GLN 279 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 1gp8A16 GLN 279 HG3 0.00 0.00 0.02 -0.04 2.39 2.37 1gp8A16 GLN 279 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.89 1gp8A16 GLN 279 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 1gp8A16 MET 280 H 0.01 0.84 -0.23 -0.55 8.47 8.55 1gp8A16 MET 280 HA 0.08 -0.08 0.36 -0.75 4.52 4.12 1gp8A16 MET 280 HB2 0.02 0.40 0.26 -0.04 2.15 2.80 1gp8A16 MET 280 HB3 0.05 -0.10 0.02 -0.04 2.03 1.95 1gp8A16 MET 280 HG2 0.23 -0.08 0.02 -0.04 2.63 2.76 1gp8A16 MET 280 HG3 0.08 0.05 -0.01 -0.04 2.56 2.64 1gp8A16 MET 280 HE3 0.21 -0.02 -0.02 -0.04 2.10 2.23 1gp8A16 ASP 281 H -0.06 0.58 0.01 -0.55 8.40 8.38 1gp8A16 ASP 281 HA -0.21 -0.07 0.49 -0.75 4.63 4.08 1gp8A16 ASP 281 HB2 -0.06 0.09 0.17 -0.04 2.71 2.87 1gp8A16 ASP 281 HB3 -0.06 -0.04 0.18 -0.04 2.70 2.75 1gp8A16 ALA 282 H -0.05 0.52 0.06 -0.55 8.40 8.38 1gp8A16 ALA 282 HA -0.04 0.00 0.23 -0.75 4.34 3.77 1gp8A16 ALA 282 HB3 -0.02 -0.00 -0.01 -0.04 1.41 1.33 1gp8A16 ALA 283 H -0.08 0.27 -1.04 -0.55 8.40 7.01 1gp8A16 ALA 283 HA -0.02 0.02 0.76 -0.75 4.34 4.35 1gp8A16 ALA 283 HB3 0.01 0.00 0.02 -0.04 1.41 1.41 1gp8A16 ALA 284 H -0.25 0.79 0.18 -0.55 8.40 8.58 1gp8A16 ALA 284 HA -0.19 -0.08 0.44 -0.75 4.34 3.76 1gp8A16 ALA 284 HB3 -1.52 -0.05 0.20 -0.04 1.41 0.01 1gp8A16 SER 285 H -0.24 0.31 0.10 -0.55 8.46 8.08 1gp8A16 SER 285 HA -0.07 0.07 0.53 -0.75 4.49 4.27 1gp8A16 SER 285 HB2 -0.09 -0.03 0.09 -0.04 3.95 3.88 1gp8A16 SER 285 HB3 -0.11 0.04 0.12 -0.04 3.93 3.94 1gp8A16 LYS 286 H -0.05 0.30 -0.97 -0.55 8.42 7.15 1gp8A16 LYS 286 HA -0.03 0.15 0.70 -0.75 4.32 4.39 1gp8A16 LYS 286 HB2 -0.04 -0.03 -0.46 -0.04 1.87 1.30 1gp8A16 LYS 286 HB3 -0.03 0.03 -0.07 -0.04 1.79 1.69 1gp8A16 LYS 286 HG2 -0.02 -0.07 0.13 -0.04 1.46 1.47 1gp8A16 LYS 286 HG3 -0.02 -0.06 0.20 -0.04 1.46 1.54 1gp8A16 LYS 286 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1gp8A16 LYS 286 HD3 -0.03 0.05 0.09 -0.04 1.68 1.74 1gp8A16 LYS 286 HE2 -0.01 -0.03 0.06 -0.04 2.99 2.96 1gp8A16 LYS 286 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93 1gp8A16 GLY 287 H -0.01 0.21 0.00 -0.55 8.43 8.09 1gp8A16 GLY 287 HA2 0.01 -0.00 0.42 -0.51 4.01 3.93 1gp8A16 GLY 287 HA3 0.00 0.22 0.86 -0.51 4.01 4.59 1gp8A16 ASP 288 H -0.00 0.25 -0.44 -0.55 8.40 7.66 1gp8A16 ASP 288 HA 0.02 0.03 0.57 -0.75 4.63 4.50 1gp8A16 ASP 288 HB2 0.00 0.12 0.16 -0.04 2.71 2.95 1gp8A16 ASP 288 HB3 0.01 -0.05 0.30 -0.04 2.70 2.91 1gp8A16 VAL 289 H 0.04 0.60 -0.40 -0.55 8.24 7.93 1gp8A16 VAL 289 HA 0.20 0.08 0.33 -0.75 4.13 3.98 1gp8A16 VAL 289 HB 0.08 -0.01 0.06 -0.04 2.12 2.20 1gp8A16 VAL 289 HG13 0.23 -0.02 0.10 -0.04 0.97 1.24 1gp8A16 VAL 289 HG23 0.06 0.11 0.12 -0.04 0.95 1.19 1gp8A16 GLU 290 H 0.05 0.09 -0.52 -0.55 8.60 7.67 1gp8A16 GLU 290 HA 0.03 0.06 0.34 -0.75 4.29 3.96 1gp8A16 GLU 290 HB2 0.03 0.04 0.11 -0.04 2.09 2.23 1gp8A16 GLU 290 HB3 0.03 -0.11 0.12 -0.04 1.99 1.98 1gp8A16 GLU 290 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 1gp8A16 GLU 290 HG3 0.01 -0.00 -0.01 -0.04 2.34 2.30 1gp8A16 THR 291 H 0.05 0.17 -0.07 -0.55 8.28 7.87 1gp8A16 THR 291 HA 0.03 0.00 0.32 -0.75 4.39 3.99 1gp8A16 THR 291 HB 0.05 0.10 0.08 -0.04 4.32 4.51 1gp8A16 THR 291 HG23 0.05 -0.00 -0.14 -0.04 1.22 1.09 1gp8A16 TYR 292 H 0.17 0.20 -0.55 -0.55 8.29 7.56 1gp8A16 TYR 292 HA 0.00 -0.02 0.31 -0.75 4.56 4.09 1gp8A16 TYR 292 HB2 0.00 0.04 -0.08 -0.04 3.06 2.98 1gp8A16 TYR 292 HB3 0.00 0.21 0.18 -0.04 2.98 3.33 1gp8A16 TYR 292 HD2 0.00 -0.02 0.09 -0.04 7.15 7.18 1gp8A16 TYR 292 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 1gp8A16 ARG 293 H -0.00 0.64 -0.05 -0.55 8.46 8.49 1gp8A16 ARG 293 HA -0.32 -0.03 0.33 -0.75 4.34 3.56 1gp8A16 ARG 293 HB2 -0.07 0.06 0.18 -0.04 1.90 2.03 1gp8A16 ARG 293 HB3 -0.04 -0.04 0.21 -0.04 1.80 1.89 1gp8A16 ARG 293 HG2 -0.05 -0.03 -0.01 -0.04 1.67 1.55 1gp8A16 ARG 293 HG3 -0.10 -0.02 -0.08 -0.04 1.67 1.43 1gp8A16 ARG 293 HD2 -0.12 -0.02 0.03 -0.04 3.22 3.07 1gp8A16 ARG 293 HD3 -0.06 0.01 0.03 -0.04 3.22 3.16 1gp8A16 LYS 294 H -0.03 0.25 -0.07 -0.55 8.42 8.02 1gp8A16 LYS 294 HA -0.03 -0.03 0.34 -0.75 4.32 3.85 1gp8A16 LYS 294 HB2 -0.01 -0.02 0.11 -0.04 1.87 1.91 1gp8A16 LYS 294 HB3 0.00 0.05 0.15 -0.04 1.79 1.95 1gp8A16 LYS 294 HG2 -0.00 0.00 -0.24 -0.04 1.46 1.18 1gp8A16 LYS 294 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1gp8A16 LYS 294 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1gp8A16 LYS 294 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 1gp8A16 LYS 294 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1gp8A16 LYS 294 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1gp8A16 LEU 295 H 0.02 0.60 -0.09 -0.55 8.37 8.36 1gp8A16 LEU 295 HA 0.02 -0.10 0.30 -0.75 4.35 3.82 1gp8A16 LEU 295 HB2 0.09 0.33 0.11 -0.04 1.64 2.12 1gp8A16 LEU 295 HB3 0.11 -0.03 0.07 -0.04 1.64 1.76 1gp8A16 LEU 295 HG 0.05 -0.05 -0.02 -0.04 1.64 1.57 1gp8A16 LEU 295 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 1gp8A16 LEU 295 HD23 0.07 -0.00 -0.12 -0.04 0.89 0.79 1gp8A16 LYS 296 H -0.03 0.61 -0.03 -0.55 8.42 8.41 1gp8A16 LYS 296 HA 0.01 -0.08 0.31 -0.75 4.32 3.80 1gp8A16 LYS 296 HB2 -0.27 0.06 0.13 -0.04 1.87 1.75 1gp8A16 LYS 296 HB3 -0.16 0.03 0.13 -0.04 1.79 1.75 1gp8A16 LYS 296 HG2 -0.03 -0.01 -0.05 -0.04 1.46 1.33 1gp8A16 LYS 296 HG3 0.00 -0.05 0.01 -0.04 1.46 1.38 1gp8A16 LYS 296 HD2 -0.23 0.02 -0.01 -0.04 1.69 1.43 1gp8A16 LYS 296 HD3 -0.08 -0.01 -0.06 -0.04 1.68 1.50 1gp8A16 LYS 296 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1gp8A16 LYS 296 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1gp8A16 ALA 297 H -0.07 0.44 -0.11 -0.55 8.40 8.12 1gp8A16 ALA 297 HA -0.03 -0.05 0.33 -0.75 4.34 3.83 1gp8A16 ALA 297 HB3 -0.03 -0.02 0.14 -0.04 1.41 1.45 1gp8A16 LYS 298 H -0.01 0.41 -0.03 -0.55 8.42 8.23 1gp8A16 LYS 298 HA -0.00 0.01 0.25 -0.75 4.32 3.82 1gp8A16 LYS 298 HB2 -0.00 0.09 0.10 -0.04 1.87 2.02 1gp8A16 LYS 298 HB3 0.00 -0.05 0.02 -0.04 1.79 1.73 1gp8A16 LYS 298 HG2 0.00 -0.07 -0.05 -0.04 1.46 1.31 1gp8A16 LYS 298 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 1gp8A16 LYS 298 HD2 0.00 0.02 -0.05 -0.04 1.69 1.63 1gp8A16 LYS 298 HD3 0.00 -0.05 -0.03 -0.04 1.68 1.56 1gp8A16 LYS 298 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 1gp8A16 LYS 298 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1gp8A16 LEU 299 H 0.01 0.57 -0.13 -0.55 8.37 8.26 1gp8A16 LEU 299 HA 0.01 -0.15 0.31 -0.75 4.35 3.76 1gp8A16 LEU 299 HB2 0.02 0.02 0.05 -0.04 1.64 1.69 1gp8A16 LEU 299 HB3 0.01 0.17 0.06 -0.04 1.64 1.84 1gp8A16 LEU 299 HG 0.01 -0.07 0.10 -0.04 1.64 1.64 1gp8A16 LEU 299 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 1gp8A16 LEU 299 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.81 1gp8A16 LYS 300 H -0.00 0.71 -0.58 -0.55 8.42 7.99 1gp8A16 LYS 300 HA -0.00 -0.06 0.55 -0.75 4.32 4.05 1gp8A16 LYS 300 HB2 -0.01 -0.09 0.09 -0.04 1.87 1.82 1gp8A16 LYS 300 HB3 -0.01 0.24 0.24 -0.04 1.79 2.22 1gp8A16 LYS 300 HG2 -0.01 -0.05 0.15 -0.04 1.46 1.51 1gp8A16 LYS 300 HG3 -0.00 -0.03 0.17 -0.04 1.46 1.56 1gp8A16 LYS 300 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 1gp8A16 LYS 300 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 1gp8A16 LYS 300 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1gp8A16 LYS 300 HE3 -0.02 0.05 0.02 -0.04 2.99 3.01 1gp8A16 GLY 301 H 0.00 0.30 -0.61 -0.55 8.43 7.58 1gp8A16 GLY 301 HA2 -0.00 -0.09 0.33 -0.51 4.01 3.74 1gp8A16 GLY 301 HA3 -0.00 0.09 0.75 -0.51 4.01 4.35 1gp8A16 ILE 302 H 0.00 0.08 0.17 -0.55 8.25 7.95 1gp8A16 ILE 302 HA 0.00 0.17 0.78 -0.75 4.18 4.38 1gp8A16 ILE 302 HB 0.00 -0.03 0.07 -0.04 1.89 1.90 1gp8A16 ILE 302 HG12 0.00 0.06 -0.32 -0.04 1.49 1.19 1gp8A16 ILE 302 HG13 0.00 0.07 -0.08 -0.04 1.21 1.17 1gp8A16 ILE 302 HG23 0.00 -0.02 -0.01 -0.04 0.93 0.86 1gp8A16 ILE 302 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 1gp8A16 ARG 303 H 0.00 0.11 0.06 -0.55 8.46 8.07 1gp8A16 ARG 303 HA 0.00 0.07 0.25 -0.75 4.34 3.91 1gp8A16 ARG 303 HB2 0.00 -0.03 0.04 -0.04 1.90 1.87 1gp8A16 ARG 303 HB3 0.00 0.29 -0.13 -0.04 1.80 1.92 1gp8A16 ARG 303 HG2 0.00 -0.04 -0.31 -0.04 1.67 1.28 1gp8A16 ARG 303 HG3 0.00 -0.02 -0.05 -0.04 1.67 1.56 1gp8A16 ARG 303 HD2 -0.00 0.01 -0.10 -0.04 3.22 3.09 1gp8A16 ARG 303 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.06