============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 12 1.040 1.200 -0.412 -4.008 -99.200 -91.000 TRP6 12 1.020 3.022 -0.228 -5.487 -99.200 -91.000 PHE 19 1.000 4.264 -11.853 -4.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1peiA1 VAL 267 H -0.01 0.10 0.09 -0.55 8.24 7.87 1peiA1 VAL 267 HA -0.01 -0.11 0.25 -0.75 4.13 3.50 1peiA1 VAL 267 HB -0.01 0.08 0.08 -0.04 2.12 2.22 1peiA1 VAL 267 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.79 1peiA1 VAL 267 HG23 -0.01 -0.02 0.06 -0.04 0.95 0.93 1peiA1 GLU 268 H -0.02 0.10 0.11 -0.55 8.60 8.25 1peiA1 GLU 268 HA -0.03 0.09 0.48 -0.75 4.29 4.08 1peiA1 GLU 268 HB2 -0.03 0.01 0.19 -0.04 2.09 2.22 1peiA1 GLU 268 HB3 -0.02 0.20 -0.11 -0.04 1.99 2.02 1peiA1 GLU 268 HG2 -0.02 -0.00 -0.13 -0.04 2.34 2.15 1peiA1 GLU 268 HG3 -0.02 -0.01 -0.09 -0.04 2.34 2.18 1peiA1 GLU 269 H -0.02 0.05 0.17 -0.55 8.60 8.25 1peiA1 GLU 269 HA -0.02 0.29 0.89 -0.75 4.29 4.69 1peiA1 GLU 269 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 1peiA1 GLU 269 HB3 -0.01 0.11 0.06 -0.04 1.99 2.10 1peiA1 GLU 269 HG2 -0.01 -0.07 -0.10 -0.04 2.34 2.11 1peiA1 GLU 269 HG3 -0.01 0.00 0.06 -0.04 2.34 2.35 1peiA1 LYS 270 H -0.02 -0.02 0.12 -0.55 8.42 7.94 1peiA1 LYS 270 HA -0.03 0.16 0.43 -0.75 4.32 4.13 1peiA1 LYS 270 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.84 1peiA1 LYS 270 HB3 -0.03 0.10 -0.01 -0.04 1.79 1.81 1peiA1 LYS 270 HG2 -0.02 0.06 0.04 -0.04 1.46 1.50 1peiA1 LYS 270 HG3 -0.02 -0.08 0.06 -0.04 1.46 1.39 1peiA1 LYS 270 HD2 -0.02 0.03 -0.00 -0.04 1.69 1.66 1peiA1 LYS 270 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 1peiA1 LYS 270 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.88 1peiA1 LYS 270 HE3 -0.01 0.05 0.01 -0.04 2.99 2.99 1peiA1 SER 271 H -0.05 0.03 -0.35 -0.55 8.46 7.55 1peiA1 SER 271 HA -0.10 0.14 0.43 -0.75 4.49 4.20 1peiA1 SER 271 HB2 -0.06 -0.04 0.01 -0.04 3.95 3.82 1peiA1 SER 271 HB3 -0.07 0.11 -0.10 -0.04 3.93 3.82 1peiA1 ILE 272 H -0.05 0.12 -0.48 -0.55 8.25 7.29 1peiA1 ILE 272 HA -0.07 0.09 0.40 -0.75 4.18 3.85 1peiA1 ILE 272 HB -0.03 0.14 0.09 -0.04 1.89 2.05 1peiA1 ILE 272 HG12 -0.04 -0.07 0.07 -0.04 1.49 1.41 1peiA1 ILE 272 HG13 -0.03 0.06 0.20 -0.04 1.21 1.40 1peiA1 ILE 272 HG23 -0.02 0.00 0.03 -0.04 0.93 0.90 1peiA1 ILE 272 HD13 -0.03 0.00 0.03 -0.04 0.88 0.85 1peiA1 ASP 273 H -0.05 0.23 -0.72 -0.55 8.40 7.30 1peiA1 ASP 273 HA -0.02 0.10 0.71 -0.75 4.63 4.67 1peiA1 ASP 273 HB2 -0.03 0.08 0.14 -0.04 2.71 2.86 1peiA1 ASP 273 HB3 -0.02 0.03 -0.01 -0.04 2.70 2.66 1peiA1 LEU 274 H -0.11 0.29 -0.21 -0.55 8.37 7.79 1peiA1 LEU 274 HA -0.10 0.15 0.75 -0.75 4.35 4.38 1peiA1 LEU 274 HB2 -0.14 0.07 0.16 -0.04 1.64 1.70 1peiA1 LEU 274 HB3 -0.31 0.07 0.06 -0.04 1.64 1.42 1peiA1 LEU 274 HG -0.15 -0.01 0.02 -0.04 1.64 1.46 1peiA1 LEU 274 HD13 -0.26 -0.00 0.09 -0.04 0.93 0.72 1peiA1 LEU 274 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 1peiA1 ILE 275 H -0.20 0.27 -0.25 -0.55 8.25 7.52 1peiA1 ILE 275 HA -0.51 0.19 0.86 -0.75 4.18 3.97 1peiA1 ILE 275 HB -0.17 0.03 0.03 -0.04 1.89 1.74 1peiA1 ILE 275 HG12 -0.58 -0.09 -0.48 -0.04 1.49 0.30 1peiA1 ILE 275 HG13 -0.27 0.10 -0.06 -0.04 1.21 0.94 1peiA1 ILE 275 HG23 -0.17 0.01 0.07 -0.04 0.93 0.79 1peiA1 ILE 275 HD13 -0.44 0.00 -0.04 -0.04 0.88 0.35 1peiA1 GLN 276 H -0.04 0.06 -0.27 -0.55 8.47 7.67 1peiA1 GLN 276 HA 0.05 0.19 0.87 -0.75 4.36 4.72 1peiA1 GLN 276 HB2 0.00 0.03 0.14 -0.04 2.15 2.28 1peiA1 GLN 276 HB3 -0.01 0.37 0.38 -0.04 2.02 2.73 1peiA1 GLN 276 HG2 0.02 -0.00 -0.02 -0.04 2.40 2.36 1peiA1 GLN 276 HG3 0.04 -0.05 -0.43 -0.04 2.39 1.91 1peiA1 GLN 276 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 1peiA1 GLN 276 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 1peiA1 LYS 277 H 0.06 0.26 0.01 -0.55 8.42 8.20 1peiA1 LYS 277 HA 0.11 0.11 0.66 -0.75 4.32 4.44 1peiA1 LYS 277 HB2 0.11 0.38 0.25 -0.04 1.87 2.57 1peiA1 LYS 277 HB3 0.29 0.03 -0.07 -0.04 1.79 1.99 1peiA1 LYS 277 HG2 0.07 -0.03 0.10 -0.04 1.46 1.57 1peiA1 LYS 277 HG3 0.08 0.05 0.09 -0.04 1.46 1.65 1peiA1 LYS 277 HD2 0.14 0.01 0.01 -0.04 1.69 1.81 1peiA1 LYS 277 HD3 0.10 -0.04 0.06 -0.04 1.68 1.75 1peiA1 LYS 277 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 1peiA1 LYS 277 HE3 0.05 -0.01 0.03 -0.04 2.99 3.02 1peiA1 TRP 278 H 0.32 0.05 -0.76 -0.55 7.97 7.04 1peiA1 TRP 278 HA 0.02 0.15 0.60 -0.75 4.62 4.63 1peiA1 TRP 278 HB2 0.00 -0.04 -0.15 -0.04 3.23 3.00 1peiA1 TRP 278 HB3 0.00 0.04 -0.07 -0.04 3.23 3.17 1peiA1 TRP 278 HD1 0.01 -0.18 -0.24 -0.04 7.22 6.77 1peiA1 TRP 278 HE1 0.01 -0.05 0.03 -0.04 10.20 10.15 1peiA1 TRP 278 HE3 -0.00 -0.01 0.01 -0.04 7.59 7.54 1peiA1 TRP 278 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.40 1peiA1 TRP 278 HZ3 -0.00 -0.01 0.00 -0.04 7.13 7.08 1peiA1 TRP 278 HH2 0.01 -0.01 0.00 -0.04 7.19 7.15 1peiA1 GLU 279 H 0.20 0.21 -0.45 -0.55 8.60 8.01 1peiA1 GLU 279 HA 0.09 0.13 0.69 -0.75 4.29 4.44 1peiA1 GLU 279 HB2 0.08 0.04 0.13 -0.04 2.09 2.30 1peiA1 GLU 279 HB3 0.09 0.10 0.21 -0.04 1.99 2.34 1peiA1 GLU 279 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 1peiA1 GLU 279 HG3 0.05 -0.01 -0.21 -0.04 2.34 2.13 1peiA1 GLU 280 H 0.10 0.12 -0.44 -0.55 8.60 7.84 1peiA1 GLU 280 HA 0.04 0.18 0.76 -0.75 4.29 4.52 1peiA1 GLU 280 HB2 0.07 0.04 0.10 -0.04 2.09 2.25 1peiA1 GLU 280 HB3 0.05 0.04 -0.03 -0.04 1.99 2.00 1peiA1 GLU 280 HG2 0.04 0.02 -0.03 -0.04 2.34 2.32 1peiA1 GLU 280 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 1peiA1 LYS 281 H 0.07 0.07 -0.24 -0.55 8.42 7.77 1peiA1 LYS 281 HA 0.01 0.11 0.54 -0.75 4.32 4.23 1peiA1 LYS 281 HB2 -0.03 0.16 0.18 -0.04 1.87 2.14 1peiA1 LYS 281 HB3 -0.08 0.02 0.20 -0.04 1.79 1.89 1peiA1 LYS 281 HG2 -0.17 0.01 -0.20 -0.04 1.46 1.06 1peiA1 LYS 281 HG3 -0.08 -0.01 0.02 -0.04 1.46 1.35 1peiA1 LYS 281 HD2 -0.72 -0.02 -0.00 -0.04 1.69 0.91 1peiA1 LYS 281 HD3 -0.44 0.00 -0.02 -0.04 1.68 1.18 1peiA1 LYS 281 HE2 -0.08 0.01 0.01 -0.04 2.99 2.89 1peiA1 LYS 281 HE3 -0.11 -0.01 -0.02 -0.04 2.99 2.82 1peiA1 SER 282 H 0.02 0.24 -0.40 -0.55 8.46 7.78 1peiA1 SER 282 HA -0.03 0.08 0.40 -0.75 4.49 4.18 1peiA1 SER 282 HB2 0.01 0.16 0.15 -0.04 3.95 4.23 1peiA1 SER 282 HB3 0.00 0.05 -0.06 -0.04 3.93 3.87 1peiA1 ARG 283 H 0.03 0.12 -0.59 -0.55 8.46 7.47 1peiA1 ARG 283 HA 0.04 0.06 0.43 -0.75 4.34 4.12 1peiA1 ARG 283 HB2 0.03 0.01 0.06 -0.04 1.90 1.95 1peiA1 ARG 283 HB3 0.03 0.07 0.06 -0.04 1.80 1.92 1peiA1 ARG 283 HG2 0.02 0.05 -0.27 -0.04 1.67 1.43 1peiA1 ARG 283 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.59 1peiA1 ARG 283 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.19 1peiA1 ARG 283 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 1peiA1 GLU 284 H 0.04 0.20 -0.54 -0.55 8.60 7.75 1peiA1 GLU 284 HA 0.02 0.01 0.45 -0.75 4.29 4.02 1peiA1 GLU 284 HB2 0.02 0.07 0.27 -0.04 2.09 2.40 1peiA1 GLU 284 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.92 1peiA1 GLU 284 HG2 0.01 0.01 0.03 -0.04 2.34 2.36 1peiA1 GLU 284 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1peiA1 PHE 285 H 0.16 0.29 -0.55 -0.55 8.34 7.70 1peiA1 PHE 285 HA -0.04 0.07 0.43 -0.75 4.62 4.32 1peiA1 PHE 285 HB2 -0.05 0.18 0.24 -0.04 3.15 3.48 1peiA1 PHE 285 HB3 -0.03 -0.28 0.23 -0.04 3.06 2.95 1peiA1 PHE 285 HD2 -0.06 -0.00 -0.03 -0.04 7.28 7.15 1peiA1 PHE 285 HE2 -0.05 -0.02 -0.02 -0.04 7.38 7.25 1peiA1 PHE 285 HZ -0.04 -0.03 -0.01 -0.04 7.32 7.20 1peiA1 ILE 286 H 0.28 0.22 0.04 -0.55 8.25 8.24 1peiA1 ILE 286 HA 0.07 0.08 0.40 -0.75 4.18 3.97 1peiA1 ILE 286 HB 0.06 0.03 -0.02 -0.04 1.89 1.92 1peiA1 ILE 286 HG12 0.24 -0.03 0.07 -0.04 1.49 1.74 1peiA1 ILE 286 HG13 0.11 0.08 0.11 -0.04 1.21 1.46 1peiA1 ILE 286 HG23 0.06 -0.01 0.05 -0.04 0.93 0.99 1peiA1 ILE 286 HD13 0.03 -0.01 0.01 -0.04 0.88 0.87 1peiA1 GLY 287 H 0.05 0.18 -0.78 -0.55 8.43 7.34 1peiA1 GLY 287 HA2 0.01 -0.01 0.45 -0.51 4.01 3.95 1peiA1 GLY 287 HA3 0.01 0.05 0.24 -0.51 4.01 3.80 1peiA1 SER 288 H -0.02 0.50 -0.32 -0.55 8.46 8.07 1peiA1 SER 288 HA -0.03 0.15 0.71 -0.75 4.49 4.57 1peiA1 SER 288 HB2 -0.03 -0.06 -0.07 -0.04 3.95 3.75 1peiA1 SER 288 HB3 -0.06 0.14 0.13 -0.04 3.93 4.11