============================================================================= 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 14 1.000 0.647 3.585 -3.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b03A17 ARG 4 H 0.00 -0.01 0.05 -0.55 8.46 7.94 1b03A17 ARG 4 HA 0.01 -0.10 0.36 -0.75 4.34 3.85 1b03A17 ARG 4 HB2 0.00 0.04 0.00 -0.04 1.90 1.91 1b03A17 ARG 4 HB3 0.00 -0.03 0.07 -0.04 1.80 1.81 1b03A17 ARG 4 HG2 -0.00 -0.03 0.07 -0.04 1.67 1.67 1b03A17 ARG 4 HG3 -0.01 -0.01 0.10 -0.04 1.67 1.71 1b03A17 ARG 4 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 1b03A17 ARG 4 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 1b03A17 LYS 5 H 0.01 0.21 0.19 -0.55 8.42 8.27 1b03A17 LYS 5 HA 0.01 0.17 0.72 -0.75 4.32 4.47 1b03A17 LYS 5 HB2 0.02 -0.01 0.06 -0.04 1.87 1.89 1b03A17 LYS 5 HB3 0.02 -0.05 0.01 -0.04 1.79 1.72 1b03A17 LYS 5 HG2 0.05 0.07 -0.04 -0.04 1.46 1.50 1b03A17 LYS 5 HG3 0.03 0.03 0.11 -0.04 1.46 1.58 1b03A17 LYS 5 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1b03A17 LYS 5 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 1b03A17 LYS 5 HE2 0.04 0.03 -0.06 -0.04 2.99 2.96 1b03A17 LYS 5 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 1b03A17 SER 6 H 0.06 0.22 0.22 -0.55 8.46 8.41 1b03A17 SER 6 HA 0.10 0.17 0.95 -0.75 4.49 4.96 1b03A17 SER 6 HB2 0.01 -0.05 -0.05 -0.04 3.95 3.82 1b03A17 SER 6 HB3 0.21 0.06 -0.12 -0.04 3.93 4.04 1b03A17 ILE 7 H 0.18 0.84 0.36 -0.55 8.25 9.08 1b03A17 ILE 7 HA 0.15 0.16 0.93 -0.75 4.18 4.68 1b03A17 ILE 7 HB -0.05 0.02 -0.17 -0.04 1.89 1.65 1b03A17 ILE 7 HG12 0.04 -0.01 -0.12 -0.04 1.49 1.37 1b03A17 ILE 7 HG13 0.01 -0.04 0.02 -0.04 1.21 1.15 1b03A17 ILE 7 HG23 0.03 0.04 -0.09 -0.04 0.93 0.87 1b03A17 ILE 7 HD13 -0.00 0.00 -0.10 -0.04 0.88 0.73 1b03A17 ARG 8 H -0.34 0.18 0.12 -0.55 8.46 7.86 1b03A17 ARG 8 HA -0.89 0.30 1.02 -0.75 4.34 4.02 1b03A17 ARG 8 HB2 -1.86 -0.04 0.05 -0.04 1.90 0.01 1b03A17 ARG 8 HB3 -0.46 -0.05 0.21 -0.04 1.80 1.46 1b03A17 ARG 8 HG2 -0.27 0.02 -0.14 -0.04 1.67 1.24 1b03A17 ARG 8 HG3 -0.45 0.13 -0.05 -0.04 1.67 1.27 1b03A17 ARG 8 HD2 -0.11 -0.02 -0.05 -0.04 3.22 2.99 1b03A17 ARG 8 HD3 -0.13 -0.04 -0.01 -0.04 3.22 3.00 1b03A17 ILE 9 H -0.20 0.28 0.23 -0.55 8.25 8.01 1b03A17 ILE 9 HA -0.09 0.05 0.52 -0.75 4.18 3.90 1b03A17 ILE 9 HB -0.05 -0.08 0.09 -0.04 1.89 1.82 1b03A17 ILE 9 HG12 -0.05 0.00 -0.23 -0.04 1.49 1.17 1b03A17 ILE 9 HG13 -0.03 0.05 -0.09 -0.04 1.21 1.09 1b03A17 ILE 9 HG23 -0.05 0.00 -0.04 -0.04 0.93 0.80 1b03A17 ILE 9 HD13 -0.07 0.03 0.02 -0.04 0.88 0.82 1b03A17 GLN 10 H -0.06 0.11 0.17 -0.55 8.47 8.14 1b03A17 GLN 10 HA -0.06 0.19 0.70 -0.75 4.36 4.44 1b03A17 GLN 10 HB2 -0.05 0.03 0.09 -0.04 2.15 2.18 1b03A17 GLN 10 HB3 -0.03 -0.03 0.08 -0.04 2.02 2.00 1b03A17 GLN 10 HG2 -0.03 -0.01 0.17 -0.04 2.40 2.49 1b03A17 GLN 10 HG3 -0.03 0.02 0.10 -0.04 2.39 2.44 1b03A17 GLN 10 HE21 -0.02 -0.01 0.04 -0.04 6.97 6.94 1b03A17 GLN 10 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.65 1b03A17 ARG 11 H -0.04 -0.03 -0.39 -0.55 8.46 7.45 1b03A17 ARG 11 HA -0.02 0.15 0.74 -0.75 4.34 4.45 1b03A17 ARG 11 HB2 -0.02 -0.05 0.13 -0.04 1.90 1.93 1b03A17 ARG 11 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.70 1b03A17 ARG 11 HG2 -0.03 -0.15 -0.06 -0.04 1.67 1.39 1b03A17 ARG 11 HG3 -0.02 0.32 -0.26 -0.04 1.67 1.68 1b03A17 ARG 11 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.15 1b03A17 ARG 11 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 1b03A17 GLY 12 H -0.01 0.05 0.09 -0.55 8.43 8.01 1b03A17 GLY 12 HA2 -0.01 0.28 0.60 -0.51 4.01 4.37 1b03A17 GLY 12 HA3 -0.01 -0.06 0.34 -0.51 4.01 3.78 1b03A17 PRO 13 HA -0.00 -0.06 0.38 -0.51 4.44 4.25 1b03A17 PRO 13 HB2 -0.00 0.05 0.10 -0.04 2.28 2.40 1b03A17 PRO 13 HB3 -0.00 -0.00 0.08 -0.04 2.02 2.06 1b03A17 PRO 13 HG2 0.00 0.03 0.10 -0.04 2.03 2.13 1b03A17 PRO 13 HG3 -0.00 0.00 0.06 -0.04 2.03 2.05 1b03A17 PRO 13 HD2 -0.00 0.09 0.17 -0.04 3.68 3.90 1b03A17 PRO 13 HD3 -0.00 0.13 0.42 -0.04 3.65 4.16 1b03A17 GLY 14 H -0.01 -0.00 0.10 -0.55 8.43 7.97 1b03A17 GLY 14 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.81 1b03A17 GLY 14 HA3 -0.00 0.14 0.47 -0.51 4.01 4.11 1b03A17 ARG 15 H -0.01 0.02 0.12 -0.55 8.46 8.03 1b03A17 ARG 15 HA -0.04 0.24 0.52 -0.75 4.34 4.30 1b03A17 ARG 15 HB2 -0.02 -0.04 0.11 -0.04 1.90 1.90 1b03A17 ARG 15 HB3 -0.01 -0.06 0.13 -0.04 1.80 1.81 1b03A17 ARG 15 HG2 -0.04 -0.08 -0.02 -0.04 1.67 1.49 1b03A17 ARG 15 HG3 -0.07 0.04 -0.14 -0.04 1.67 1.46 1b03A17 ARG 15 HD2 -0.10 -0.04 -0.10 -0.04 3.22 2.94 1b03A17 ARG 15 HD3 -0.07 0.31 0.20 -0.04 3.22 3.61 1b03A17 ALA 16 H -0.07 0.33 0.25 -0.55 8.40 8.37 1b03A17 ALA 16 HA 0.03 0.10 0.62 -0.75 4.34 4.34 1b03A17 ALA 16 HB3 0.02 0.02 -0.12 -0.04 1.41 1.29 1b03A17 PHE 17 H 0.15 0.20 0.15 -0.55 8.34 8.29 1b03A17 PHE 17 HA 0.00 0.25 1.06 -0.75 4.62 5.17 1b03A17 PHE 17 HB2 0.00 -0.03 0.04 -0.04 3.15 3.12 1b03A17 PHE 17 HB3 0.00 0.01 -0.12 -0.04 3.06 2.91 1b03A17 PHE 17 HD2 0.00 0.02 -0.24 -0.04 7.28 7.02 1b03A17 PHE 17 HE2 0.00 0.05 -0.19 -0.04 7.38 7.20 1b03A17 PHE 17 HZ 0.00 0.00 -0.04 -0.04 7.32 7.24 1b03A17 VAL 18 H 0.10 0.73 0.40 -0.55 8.24 8.92 1b03A17 VAL 18 HA 0.08 0.18 1.00 -0.75 4.13 4.64 1b03A17 VAL 18 HB 0.03 0.08 0.10 -0.04 2.12 2.28 1b03A17 VAL 18 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 1b03A17 VAL 18 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1b03A17 THR 19 H 0.05 0.13 0.19 -0.55 8.28 8.11 1b03A17 THR 19 HA 0.06 0.19 1.02 -0.75 4.39 4.91 1b03A17 THR 19 HB 0.03 -0.04 0.07 -0.04 4.32 4.34 1b03A17 THR 19 HG23 0.02 0.06 -0.05 -0.04 1.22 1.21 1b03A17 ILE 20 H 0.03 0.99 0.39 -0.55 8.25 9.11 1b03A17 ILE 20 HA 0.02 0.15 0.78 -0.75 4.18 4.38 1b03A17 ILE 20 HB 0.02 -0.09 -0.12 -0.04 1.89 1.67 1b03A17 ILE 20 HG12 0.03 0.10 -0.40 -0.04 1.49 1.18 1b03A17 ILE 20 HG13 0.05 0.03 -0.42 -0.04 1.21 0.82 1b03A17 ILE 20 HG23 0.01 0.00 0.01 -0.04 0.93 0.91 1b03A17 ILE 20 HD13 0.03 -0.01 -0.21 -0.04 0.88 0.65 1b03A17 GLY 21 H 0.01 0.15 0.06 -0.55 8.43 8.10 1b03A17 GLY 21 HA2 0.01 0.08 0.21 -0.51 4.01 3.80 1b03A17 GLY 21 HA3 0.01 0.05 0.21 -0.51 4.01 3.77