============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kl8H1 LYS 281 HA 0.00 -0.06 0.18 -0.75 4.32 3.69 3kl8H1 LYS 281 HB2 0.00 -0.03 0.04 -0.04 1.87 1.84 3kl8H1 LYS 281 HB3 0.00 -0.03 0.02 -0.04 1.79 1.74 3kl8H1 LYS 281 HG2 0.00 -0.00 -0.26 -0.04 1.46 1.16 3kl8H1 LYS 281 HG3 0.00 -0.02 -0.02 -0.04 1.46 1.38 3kl8H1 LYS 281 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.62 3kl8H1 LYS 281 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 3kl8H1 LYS 281 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 3kl8H1 LYS 281 HE3 0.00 0.01 -0.07 -0.04 2.99 2.88 3kl8H1 ARG 282 H 0.00 0.38 0.19 -0.55 8.46 8.48 3kl8H1 ARG 282 HA 0.00 0.01 0.10 -0.75 4.34 3.70 3kl8H1 ARG 282 HB2 0.00 0.29 0.37 -0.04 1.90 2.52 3kl8H1 ARG 282 HB3 0.00 -0.07 0.22 -0.04 1.80 1.91 3kl8H1 ARG 282 HG2 0.00 0.18 0.09 -0.04 1.67 1.90 3kl8H1 ARG 282 HG3 0.00 -0.06 0.07 -0.04 1.67 1.64 3kl8H1 ARG 282 HD2 0.00 -0.05 0.04 -0.04 3.22 3.17 3kl8H1 ARG 282 HD3 0.00 -0.07 0.03 -0.04 3.22 3.14 3kl8H1 PRO 283 HA 0.00 0.17 0.77 -0.51 4.44 4.86 3kl8H1 PRO 283 HB2 0.00 0.13 -0.04 -0.04 2.28 2.33 3kl8H1 PRO 283 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 3kl8H1 PRO 283 HG2 0.00 0.02 -0.04 -0.04 2.03 1.97 3kl8H1 PRO 283 HG3 0.00 0.03 -0.13 -0.04 2.03 1.89 3kl8H1 PRO 283 HD2 0.00 0.09 0.08 -0.04 3.68 3.82 3kl8H1 PRO 283 HD3 0.00 0.08 -0.09 -0.04 3.65 3.60 3kl8H1 PRO 284 HA 0.00 0.05 0.50 -0.51 4.44 4.48 3kl8H1 PRO 284 HB2 0.00 0.04 -0.12 -0.04 2.28 2.17 3kl8H1 PRO 284 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 3kl8H1 PRO 284 HG2 0.00 0.07 0.02 -0.04 2.03 2.08 3kl8H1 PRO 284 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 3kl8H1 PRO 284 HD2 0.00 0.10 0.16 -0.04 3.68 3.91 3kl8H1 PRO 284 HD3 0.00 0.13 0.24 -0.04 3.65 3.97 3kl8H1 LYS 285 H 0.00 0.09 0.18 -0.55 8.42 8.14 3kl8H1 LYS 285 HA 0.00 0.16 0.54 -0.75 4.32 4.27 3kl8H1 LYS 285 HB2 0.00 -0.04 0.17 -0.04 1.87 1.96 3kl8H1 LYS 285 HB3 0.00 -0.05 0.13 -0.04 1.79 1.83 3kl8H1 LYS 285 HG2 0.00 0.10 0.06 -0.04 1.46 1.57 3kl8H1 LYS 285 HG3 0.00 0.03 0.11 -0.04 1.46 1.56 3kl8H1 LYS 285 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 3kl8H1 LYS 285 HD3 0.00 -0.03 0.06 -0.04 1.68 1.68 3kl8H1 LYS 285 HE2 0.00 0.04 0.03 -0.04 2.99 3.01 3kl8H1 LYS 285 HE3 0.00 0.02 0.03 -0.04 2.99 3.01 3kl8H1 LEU 286 H 0.00 0.17 0.19 -0.55 8.37 8.18 3kl8H1 LEU 286 HA 0.00 0.14 0.22 -0.75 4.35 3.95 3kl8H1 LEU 286 HB2 0.00 0.04 0.16 -0.04 1.64 1.79 3kl8H1 LEU 286 HB3 0.00 -0.05 0.11 -0.04 1.64 1.65 3kl8H1 LEU 286 HG 0.00 0.04 -0.09 -0.04 1.64 1.54 3kl8H1 LEU 286 HD13 0.00 0.01 0.08 -0.04 0.93 0.98 3kl8H1 LEU 286 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 3kl8H1 GLY 287 H 0.00 -0.03 -0.45 -0.55 8.43 7.40 3kl8H1 GLY 287 HA2 0.00 0.11 0.49 -0.51 4.01 4.10 3kl8H1 GLY 287 HA3 0.00 -0.00 0.25 -0.51 4.01 3.75 3kl8H1 GLN 288 H 0.00 0.10 -0.06 -0.55 8.47 7.96 3kl8H1 GLN 288 HA 0.00 0.04 0.39 -0.75 4.36 4.04 3kl8H1 GLN 288 HB2 0.00 0.06 0.11 -0.04 2.15 2.27 3kl8H1 GLN 288 HB3 0.00 0.02 0.00 -0.04 2.02 2.01 3kl8H1 GLN 288 HG2 0.00 0.04 0.05 -0.04 2.40 2.44 3kl8H1 GLN 288 HG3 0.00 -0.08 0.06 -0.04 2.39 2.32 3kl8H1 GLN 288 HE21 0.00 0.01 0.03 -0.04 6.97 6.98 3kl8H1 GLN 288 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 3kl8H1 ILE 289 HG12 0.00 -0.08 -0.05 -0.04 1.49 1.31 3kl8H1 ILE 289 HG13 0.00 0.26 -0.03 -0.04 1.21 1.40 3kl8H1 ILE 289 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 3kl8H1 ILE 289 H 0.00 0.24 -0.44 -0.55 8.25 7.51 3kl8H1 ILE 289 HA 0.00 0.04 0.13 -0.75 4.18 3.60 3kl8H1 ILE 289 HB 0.00 -0.03 -0.01 -0.04 1.89 1.80 3kl8H1 ILE 289 HD13 0.00 -0.03 -0.04 -0.04 0.88 0.77 3kl8H1 GLY 290 H 0.00 0.25 -0.22 -0.55 8.43 7.91 3kl8H1 GLY 290 HA2 0.00 0.02 0.29 -0.51 4.01 3.81 3kl8H1 GLY 290 HA3 0.00 0.15 0.85 -0.51 4.01 4.50 3kl8H1 ARG 291 H 0.00 0.17 0.07 -0.55 8.46 8.15 3kl8H1 ARG 291 HA 0.00 0.19 1.05 -0.75 4.34 4.83 3kl8H1 ARG 291 HB2 0.00 -0.01 0.16 -0.04 1.90 2.01 3kl8H1 ARG 291 HB3 0.00 -0.01 0.02 -0.04 1.80 1.77 3kl8H1 ARG 291 HG2 0.00 0.03 -0.11 -0.04 1.67 1.55 3kl8H1 ARG 291 HG3 0.00 -0.08 -0.37 -0.04 1.67 1.18 3kl8H1 ARG 291 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 3kl8H1 ARG 291 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.17 3kl8H1 SER 292 H 0.00 0.16 0.05 -0.55 8.46 8.12 3kl8H1 SER 292 HA 0.00 -0.00 0.34 -0.75 4.49 4.07 3kl8H1 SER 292 HB2 0.00 0.18 0.22 -0.04 3.95 4.31 3kl8H1 SER 292 HB3 0.00 -0.05 0.05 -0.04 3.93 3.89 3kl8H1 LYS 293 H 0.00 0.81 0.48 -0.55 8.42 9.15 3kl8H1 LYS 293 HA 0.00 0.02 0.38 -0.75 4.32 3.96 3kl8H1 LYS 293 HB2 0.00 0.33 0.47 -0.04 1.87 2.63 3kl8H1 LYS 293 HB3 0.00 -0.05 -0.13 -0.04 1.79 1.57 3kl8H1 LYS 293 HG2 0.00 0.03 0.25 -0.04 1.46 1.70 3kl8H1 LYS 293 HG3 0.00 -0.03 0.16 -0.04 1.46 1.55 3kl8H1 LYS 293 HD2 0.00 0.03 0.07 -0.04 1.69 1.75 3kl8H1 LYS 293 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 3kl8H1 LYS 293 HE2 0.00 -0.00 0.08 -0.04 2.99 3.03 3kl8H1 LYS 293 HE3 0.00 -0.02 0.06 -0.04 2.99 2.99 3kl8H1 ARG 294 H 0.00 0.55 0.31 -0.55 8.46 8.77 3kl8H1 ARG 294 HA 0.00 0.08 0.46 -0.75 4.34 4.12 3kl8H1 ARG 294 HB2 0.00 0.15 -0.03 -0.04 1.90 1.99 3kl8H1 ARG 294 HB3 0.00 -0.04 -0.16 -0.04 1.80 1.56 3kl8H1 ARG 294 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.58 3kl8H1 ARG 294 HG3 0.00 -0.01 0.14 -0.04 1.67 1.76 3kl8H1 ARG 294 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 3kl8H1 ARG 294 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 3kl8H1 VAL 295 HG13 0.00 -0.01 -0.28 -0.04 0.97 0.64 3kl8H1 VAL 295 HG23 0.00 0.05 -0.05 -0.04 0.95 0.91 3kl8H1 VAL 295 H 0.00 0.27 0.15 -0.55 8.24 8.11 3kl8H1 VAL 295 HA 0.00 0.13 0.85 -0.75 4.13 4.35 3kl8H1 VAL 295 HB 0.00 -0.04 -0.14 -0.04 2.12 1.90 3kl8H1 VAL 296 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.82 3kl8H1 VAL 296 HG23 0.00 -0.01 -0.21 -0.04 0.95 0.69 3kl8H1 VAL 296 H 0.00 0.24 0.16 -0.55 8.24 8.08 3kl8H1 VAL 296 HA 0.00 0.17 0.93 -0.75 4.13 4.48 3kl8H1 VAL 296 HB 0.00 -0.00 0.05 -0.04 2.12 2.13 3kl8H1 ILE 297 HG12 0.00 0.02 -0.03 -0.04 1.49 1.44 3kl8H1 ILE 297 HG13 0.00 -0.03 0.03 -0.04 1.21 1.16 3kl8H1 ILE 297 HG23 0.00 0.00 -0.13 -0.04 0.93 0.77 3kl8H1 ILE 297 H 0.00 0.28 0.05 -0.55 8.25 8.03 3kl8H1 ILE 297 HA 0.00 0.16 0.05 -0.75 4.18 3.63 3kl8H1 ILE 297 HB 0.00 0.02 0.11 -0.04 1.89 1.97 3kl8H1 ILE 297 HD13 0.00 0.00 0.02 -0.04 0.88 0.87