============================================================================= 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 7.510 -3.806 -2.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gp8A19 ILE 264 HA 0.00 -0.08 0.19 -0.75 4.18 3.54 1gp8A19 ILE 264 HB 0.00 0.03 0.07 -0.04 1.89 1.95 1gp8A19 ILE 264 HG12 0.00 0.04 0.02 -0.04 1.49 1.52 1gp8A19 ILE 264 HG13 0.00 -0.20 -0.06 -0.04 1.21 0.91 1gp8A19 ILE 264 HG23 0.00 0.02 0.05 -0.04 0.93 0.95 1gp8A19 ILE 264 HD13 0.00 0.01 0.01 -0.04 0.88 0.87 1gp8A19 THR 265 H 0.00 0.15 0.09 -0.55 8.28 7.98 1gp8A19 THR 265 HA 0.00 0.10 0.34 -0.75 4.39 4.08 1gp8A19 THR 265 HB 0.00 0.07 0.14 -0.04 4.32 4.49 1gp8A19 THR 265 HG23 0.00 -0.06 0.06 -0.04 1.22 1.18 1gp8A19 GLY 266 H 0.00 -0.02 -0.61 -0.55 8.43 7.25 1gp8A19 GLY 266 HA2 0.00 -0.02 0.25 -0.51 4.01 3.73 1gp8A19 GLY 266 HA3 0.00 0.23 0.63 -0.51 4.01 4.37 1gp8A19 ASP 267 H 0.00 0.02 -0.24 -0.55 8.40 7.64 1gp8A19 ASP 267 HA 0.00 0.13 0.48 -0.75 4.63 4.48 1gp8A19 ASP 267 HB2 0.00 -0.06 0.07 -0.04 2.71 2.68 1gp8A19 ASP 267 HB3 0.00 0.01 0.20 -0.04 2.70 2.88 1gp8A19 VAL 268 H 0.00 0.47 -0.64 -0.55 8.24 7.52 1gp8A19 VAL 268 HA 0.00 0.15 0.38 -0.75 4.13 3.91 1gp8A19 VAL 268 HB 0.00 -0.05 0.06 -0.04 2.12 2.10 1gp8A19 VAL 268 HG13 0.00 0.04 0.11 -0.04 0.97 1.08 1gp8A19 VAL 268 HG23 0.00 0.05 -0.07 -0.04 0.95 0.90 1gp8A19 SER 269 H 0.00 0.21 0.13 -0.55 8.46 8.26 1gp8A19 SER 269 HA 0.00 0.02 0.35 -0.75 4.49 4.10 1gp8A19 SER 269 HB2 0.00 0.07 0.03 -0.04 3.95 4.01 1gp8A19 SER 269 HB3 0.00 0.05 0.14 -0.04 3.93 4.09 1gp8A19 ALA 270 H 0.00 -0.04 -0.76 -0.55 8.40 7.06 1gp8A19 ALA 270 HA 0.00 0.04 0.30 -0.75 4.34 3.92 1gp8A19 ALA 270 HB3 0.00 0.00 0.06 -0.04 1.41 1.44 1gp8A19 ALA 271 H 0.00 0.28 -0.16 -0.55 8.40 7.97 1gp8A19 ALA 271 HA 0.00 0.08 0.52 -0.75 4.34 4.19 1gp8A19 ALA 271 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 1gp8A19 ASN 272 H 0.00 0.35 -0.20 -0.55 8.53 8.14 1gp8A19 ASN 272 HA 0.00 0.01 0.31 -0.75 4.76 4.33 1gp8A19 ASN 272 HB2 0.00 -0.08 0.01 -0.04 2.88 2.76 1gp8A19 ASN 272 HB3 0.01 0.01 -0.04 -0.04 2.79 2.73 1gp8A19 ASN 272 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 1gp8A19 ASN 272 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.64 1gp8A19 LYS 273 H 0.01 0.47 -0.02 -0.55 8.42 8.32 1gp8A19 LYS 273 HA 0.01 -0.02 0.32 -0.75 4.32 3.88 1gp8A19 LYS 273 HB2 0.01 0.07 0.13 -0.04 1.87 2.03 1gp8A19 LYS 273 HB3 0.01 -0.05 0.11 -0.04 1.79 1.82 1gp8A19 LYS 273 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 1gp8A19 LYS 273 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.41 1gp8A19 LYS 273 HD2 0.01 0.03 -0.26 -0.04 1.69 1.43 1gp8A19 LYS 273 HD3 0.01 -0.02 -0.12 -0.04 1.68 1.51 1gp8A19 LYS 273 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1gp8A19 LYS 273 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1gp8A19 ASP 274 H 0.00 0.31 -0.14 -0.55 8.40 8.03 1gp8A19 ASP 274 HA 0.00 -0.05 0.34 -0.75 4.63 4.17 1gp8A19 ASP 274 HB2 0.00 0.15 0.20 -0.04 2.71 3.03 1gp8A19 ASP 274 HB3 0.00 0.04 0.07 -0.04 2.70 2.77 1gp8A19 ALA 275 H 0.00 0.58 -0.24 -0.55 8.40 8.20 1gp8A19 ALA 275 HA 0.00 -0.09 0.34 -0.75 4.34 3.84 1gp8A19 ALA 275 HB3 0.01 0.02 0.15 -0.04 1.41 1.54 1gp8A19 ILE 276 H 0.01 0.50 -0.01 -0.55 8.25 8.20 1gp8A19 ILE 276 HA 0.02 -0.09 0.35 -0.75 4.18 3.70 1gp8A19 ILE 276 HB 0.02 0.23 0.18 -0.04 1.89 2.28 1gp8A19 ILE 276 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 1gp8A19 ILE 276 HG13 0.01 -0.07 0.07 -0.04 1.21 1.18 1gp8A19 ILE 276 HG23 0.04 -0.03 -0.10 -0.04 0.93 0.79 1gp8A19 ILE 276 HD13 0.01 0.03 -0.09 -0.04 0.88 0.80 1gp8A19 ARG 277 H 0.01 0.39 -0.17 -0.55 8.46 8.14 1gp8A19 ARG 277 HA 0.01 -0.05 0.29 -0.75 4.34 3.84 1gp8A19 ARG 277 HB2 0.00 0.28 0.26 -0.04 1.90 2.40 1gp8A19 ARG 277 HB3 -0.00 -0.06 0.04 -0.04 1.80 1.73 1gp8A19 ARG 277 HG2 0.02 -0.06 0.02 -0.04 1.67 1.62 1gp8A19 ARG 277 HG3 0.01 0.07 -0.04 -0.04 1.67 1.67 1gp8A19 ARG 277 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1gp8A19 ARG 277 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 1gp8A19 LYS 278 H -0.00 0.45 0.01 -0.55 8.42 8.32 1gp8A19 LYS 278 HA -0.02 -0.06 0.37 -0.75 4.32 3.86 1gp8A19 LYS 278 HB2 -0.00 0.10 0.16 -0.04 1.87 2.08 1gp8A19 LYS 278 HB3 -0.00 -0.00 0.10 -0.04 1.79 1.84 1gp8A19 LYS 278 HG2 -0.01 -0.04 0.08 -0.04 1.46 1.45 1gp8A19 LYS 278 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.43 1gp8A19 LYS 278 HD2 -0.01 0.03 -0.16 -0.04 1.69 1.50 1gp8A19 LYS 278 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 1gp8A19 LYS 278 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1gp8A19 LYS 278 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1gp8A19 GLN 279 H -0.00 0.56 -0.12 -0.55 8.47 8.36 1gp8A19 GLN 279 HA -0.00 -0.04 0.38 -0.75 4.36 3.94 1gp8A19 GLN 279 HB2 0.01 0.04 0.08 -0.04 2.15 2.24 1gp8A19 GLN 279 HB3 0.02 0.00 0.18 -0.04 2.02 2.18 1gp8A19 GLN 279 HG2 0.02 -0.03 -0.07 -0.04 2.40 2.28 1gp8A19 GLN 279 HG3 0.01 -0.04 0.00 -0.04 2.39 2.31 1gp8A19 GLN 279 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1gp8A19 GLN 279 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1gp8A19 MET 280 H 0.02 0.78 0.13 -0.55 8.47 8.85 1gp8A19 MET 280 HA 0.04 -0.09 0.27 -0.75 4.52 3.99 1gp8A19 MET 280 HB2 0.26 -0.07 0.06 -0.04 2.15 2.37 1gp8A19 MET 280 HB3 0.09 -0.00 0.05 -0.04 2.03 2.13 1gp8A19 MET 280 HG2 0.05 -0.09 -0.20 -0.04 2.63 2.35 1gp8A19 MET 280 HG3 -0.02 0.34 -0.02 -0.04 2.56 2.81 1gp8A19 MET 280 HE3 0.14 -0.01 -0.08 -0.04 2.10 2.10 1gp8A19 ASP 281 H -0.05 0.67 -0.67 -0.55 8.40 7.81 1gp8A19 ASP 281 HA -0.18 -0.04 0.44 -0.75 4.63 4.10 1gp8A19 ASP 281 HB2 -0.05 0.22 0.02 -0.04 2.71 2.86 1gp8A19 ASP 281 HB3 -0.05 0.00 0.28 -0.04 2.70 2.89 1gp8A19 ALA 282 H -0.05 0.53 0.17 -0.55 8.40 8.50 1gp8A19 ALA 282 HA -0.05 0.04 0.32 -0.75 4.34 3.89 1gp8A19 ALA 282 HB3 -0.03 0.01 0.10 -0.04 1.41 1.46 1gp8A19 ALA 283 H -0.06 0.45 -0.64 -0.55 8.40 7.61 1gp8A19 ALA 283 HA -0.01 -0.01 0.55 -0.75 4.34 4.12 1gp8A19 ALA 283 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 1gp8A19 ALA 284 H -0.19 0.47 -0.38 -0.55 8.40 7.75 1gp8A19 ALA 284 HA -0.08 -0.00 0.71 -0.75 4.34 4.21 1gp8A19 ALA 284 HB3 -1.25 -0.00 0.21 -0.04 1.41 0.32 1gp8A19 SER 285 H -0.21 0.46 0.13 -0.55 8.46 8.29 1gp8A19 SER 285 HA -0.05 0.09 0.51 -0.75 4.49 4.29 1gp8A19 SER 285 HB2 -0.11 -0.02 0.13 -0.04 3.95 3.91 1gp8A19 SER 285 HB3 -0.07 0.04 0.16 -0.04 3.93 4.01 1gp8A19 LYS 286 H -0.03 0.16 -0.85 -0.55 8.42 7.14 1gp8A19 LYS 286 HA -0.02 0.18 0.81 -0.75 4.32 4.54 1gp8A19 LYS 286 HB2 -0.03 0.04 -0.16 -0.04 1.87 1.67 1gp8A19 LYS 286 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.66 1gp8A19 LYS 286 HG2 -0.01 0.00 0.01 -0.04 1.46 1.42 1gp8A19 LYS 286 HG3 -0.01 -0.10 -0.13 -0.04 1.46 1.18 1gp8A19 LYS 286 HD2 -0.02 0.09 0.15 -0.04 1.69 1.88 1gp8A19 LYS 286 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.64 1gp8A19 LYS 286 HE2 -0.01 -0.02 0.05 -0.04 2.99 2.98 1gp8A19 LYS 286 HE3 -0.01 -0.04 0.03 -0.04 2.99 2.93 1gp8A19 GLY 287 H 0.00 0.12 -0.10 -0.55 8.43 7.90 1gp8A19 GLY 287 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1gp8A19 GLY 287 HA3 0.01 0.20 0.69 -0.51 4.01 4.39 1gp8A19 ASP 288 H 0.01 0.20 -0.01 -0.55 8.40 8.05 1gp8A19 ASP 288 HA 0.03 0.07 0.60 -0.75 4.63 4.57 1gp8A19 ASP 288 HB2 0.01 0.04 0.15 -0.04 2.71 2.86 1gp8A19 ASP 288 HB3 0.02 0.08 0.29 -0.04 2.70 3.04 1gp8A19 VAL 289 H 0.05 0.59 -0.39 -0.55 8.24 7.95 1gp8A19 VAL 289 HA 0.22 0.15 0.52 -0.75 4.13 4.26 1gp8A19 VAL 289 HB 0.07 -0.01 0.07 -0.04 2.12 2.22 1gp8A19 VAL 289 HG13 0.21 -0.03 0.11 -0.04 0.97 1.22 1gp8A19 VAL 289 HG23 0.07 0.05 0.08 -0.04 0.95 1.11 1gp8A19 GLU 290 H 0.05 0.07 -0.48 -0.55 8.60 7.69 1gp8A19 GLU 290 HA 0.02 0.05 0.33 -0.75 4.29 3.93 1gp8A19 GLU 290 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 1gp8A19 GLU 290 HB3 0.03 -0.11 0.13 -0.04 1.99 1.99 1gp8A19 GLU 290 HG2 0.01 0.00 -0.09 -0.04 2.34 2.23 1gp8A19 GLU 290 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1gp8A19 THR 291 H 0.04 0.16 -0.06 -0.55 8.28 7.88 1gp8A19 THR 291 HA 0.03 -0.00 0.33 -0.75 4.39 4.00 1gp8A19 THR 291 HB 0.05 0.11 0.10 -0.04 4.32 4.55 1gp8A19 THR 291 HG23 0.04 -0.00 -0.15 -0.04 1.22 1.08 1gp8A19 TYR 292 H 0.17 0.27 -0.40 -0.55 8.29 7.78 1gp8A19 TYR 292 HA 0.00 -0.05 0.28 -0.75 4.56 4.04 1gp8A19 TYR 292 HB2 0.00 0.09 -0.20 -0.04 3.06 2.91 1gp8A19 TYR 292 HB3 0.00 0.16 0.24 -0.04 2.98 3.34 1gp8A19 TYR 292 HD2 0.00 -0.04 0.06 -0.04 7.15 7.12 1gp8A19 TYR 292 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 1gp8A19 ARG 293 H -0.10 0.56 0.01 -0.55 8.46 8.37 1gp8A19 ARG 293 HA -0.46 -0.04 0.34 -0.75 4.34 3.43 1gp8A19 ARG 293 HB2 -0.18 -0.01 0.15 -0.04 1.90 1.82 1gp8A19 ARG 293 HB3 -0.08 0.11 0.21 -0.04 1.80 1.99 1gp8A19 ARG 293 HG2 -0.07 -0.02 -0.06 -0.04 1.67 1.47 1gp8A19 ARG 293 HG3 -0.13 -0.04 -0.10 -0.04 1.67 1.36 1gp8A19 ARG 293 HD2 -0.12 0.00 0.03 -0.04 3.22 3.09 1gp8A19 ARG 293 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.10 1gp8A19 LYS 294 H -0.04 0.38 -0.10 -0.55 8.42 8.10 1gp8A19 LYS 294 HA -0.03 -0.06 0.34 -0.75 4.32 3.81 1gp8A19 LYS 294 HB2 -0.00 0.15 0.17 -0.04 1.87 2.15 1gp8A19 LYS 294 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 1gp8A19 LYS 294 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 1gp8A19 LYS 294 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 1gp8A19 LYS 294 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.61 1gp8A19 LYS 294 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1gp8A19 LYS 294 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1gp8A19 LYS 294 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1gp8A19 LEU 295 H 0.02 0.74 -0.06 -0.55 8.37 8.52 1gp8A19 LEU 295 HA 0.02 -0.12 0.34 -0.75 4.35 3.84 1gp8A19 LEU 295 HB2 0.10 0.33 0.21 -0.04 1.64 2.23 1gp8A19 LEU 295 HB3 0.09 -0.05 0.02 -0.04 1.64 1.65 1gp8A19 LEU 295 HG 0.06 -0.05 -0.01 -0.04 1.64 1.60 1gp8A19 LEU 295 HD13 0.03 -0.02 0.02 -0.04 0.93 0.91 1gp8A19 LEU 295 HD23 0.03 -0.04 -0.01 -0.04 0.89 0.84 1gp8A19 LYS 296 H -0.01 0.53 -0.07 -0.55 8.42 8.31 1gp8A19 LYS 296 HA 0.01 -0.08 0.30 -0.75 4.32 3.80 1gp8A19 LYS 296 HB2 -0.16 0.31 0.23 -0.04 1.87 2.21 1gp8A19 LYS 296 HB3 -0.07 -0.05 0.00 -0.04 1.79 1.63 1gp8A19 LYS 296 HG2 0.05 -0.05 0.02 -0.04 1.46 1.43 1gp8A19 LYS 296 HG3 -0.07 0.03 -0.01 -0.04 1.46 1.37 1gp8A19 LYS 296 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.52 1gp8A19 LYS 296 HD3 -0.15 0.00 -0.01 -0.04 1.68 1.48 1gp8A19 LYS 296 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.93 1gp8A19 LYS 296 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.95 1gp8A19 ALA 297 H -0.05 0.42 -0.09 -0.55 8.40 8.13 1gp8A19 ALA 297 HA -0.02 -0.04 0.32 -0.75 4.34 3.85 1gp8A19 ALA 297 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 1gp8A19 LYS 298 H -0.01 0.39 -0.01 -0.55 8.42 8.24 1gp8A19 LYS 298 HA -0.00 -0.03 0.33 -0.75 4.32 3.87 1gp8A19 LYS 298 HB2 0.00 0.10 0.18 -0.04 1.87 2.11 1gp8A19 LYS 298 HB3 0.00 -0.07 0.01 -0.04 1.79 1.69 1gp8A19 LYS 298 HG2 -0.01 0.03 0.07 -0.04 1.46 1.51 1gp8A19 LYS 298 HG3 0.00 -0.05 -0.02 -0.04 1.46 1.35 1gp8A19 LYS 298 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1gp8A19 LYS 298 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 1gp8A19 LYS 298 HE2 -0.01 -0.02 -0.11 -0.04 2.99 2.82 1gp8A19 LYS 298 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1gp8A19 LEU 299 H 0.01 0.72 0.02 -0.55 8.37 8.57 1gp8A19 LEU 299 HA 0.01 -0.13 0.34 -0.75 4.35 3.82 1gp8A19 LEU 299 HB2 0.02 -0.09 0.02 -0.04 1.64 1.55 1gp8A19 LEU 299 HB3 0.02 0.23 0.07 -0.04 1.64 1.91 1gp8A19 LEU 299 HG 0.01 -0.05 0.07 -0.04 1.64 1.63 1gp8A19 LEU 299 HD13 0.02 -0.04 -0.00 -0.04 0.93 0.87 1gp8A19 LEU 299 HD23 0.02 0.00 -0.09 -0.04 0.89 0.79 1gp8A19 LYS 300 H -0.00 0.64 -0.74 -0.55 8.42 7.77 1gp8A19 LYS 300 HA 0.00 -0.04 0.61 -0.75 4.32 4.14 1gp8A19 LYS 300 HB2 -0.01 0.28 0.17 -0.04 1.87 2.27 1gp8A19 LYS 300 HB3 -0.01 -0.08 0.19 -0.04 1.79 1.85 1gp8A19 LYS 300 HG2 0.00 -0.04 0.09 -0.04 1.46 1.48 1gp8A19 LYS 300 HG3 -0.00 -0.05 -0.01 -0.04 1.46 1.36 1gp8A19 LYS 300 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 1gp8A19 LYS 300 HD3 -0.01 0.02 0.06 -0.04 1.68 1.71 1gp8A19 LYS 300 HE2 -0.00 0.03 0.08 -0.04 2.99 3.05 1gp8A19 LYS 300 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.93 1gp8A19 GLY 301 H 0.00 0.49 -0.43 -0.55 8.43 7.95 1gp8A19 GLY 301 HA2 -0.00 0.15 0.86 -0.51 4.01 4.51 1gp8A19 GLY 301 HA3 -0.00 -0.06 0.34 -0.51 4.01 3.78 1gp8A19 ILE 302 H 0.00 0.25 -0.04 -0.55 8.25 7.91 1gp8A19 ILE 302 HA 0.00 -0.01 0.50 -0.75 4.18 3.91 1gp8A19 ILE 302 HB 0.00 0.04 0.13 -0.04 1.89 2.02 1gp8A19 ILE 302 HG12 0.00 0.30 0.18 -0.04 1.49 1.93 1gp8A19 ILE 302 HG13 0.01 -0.05 0.11 -0.04 1.21 1.24 1gp8A19 ILE 302 HG23 0.00 -0.05 -0.01 -0.04 0.93 0.83 1gp8A19 ILE 302 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.75 1gp8A19 ARG 303 H 0.00 0.09 0.11 -0.55 8.46 8.11 1gp8A19 ARG 303 HA 0.00 0.17 0.26 -0.75 4.34 4.01 1gp8A19 ARG 303 HB2 0.00 0.06 0.09 -0.04 1.90 2.01 1gp8A19 ARG 303 HB3 0.00 -0.05 0.12 -0.04 1.80 1.83 1gp8A19 ARG 303 HG2 0.00 -0.01 0.05 -0.04 1.67 1.67 1gp8A19 ARG 303 HG3 0.00 0.04 0.04 -0.04 1.67 1.72 1gp8A19 ARG 303 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1gp8A19 ARG 303 HD3 0.00 0.00 0.04 -0.04 3.22 3.22