============================================================================= 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 0.608 3.013 -4.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b03A1 ARG 4 H 0.00 0.02 0.09 -0.55 8.46 8.02 1b03A1 ARG 4 HA 0.01 -0.02 0.22 -0.75 4.34 3.80 1b03A1 ARG 4 HB2 0.00 -0.01 0.06 -0.04 1.90 1.91 1b03A1 ARG 4 HB3 0.00 -0.03 -0.03 -0.04 1.80 1.71 1b03A1 ARG 4 HG2 0.01 0.01 -0.08 -0.04 1.67 1.58 1b03A1 ARG 4 HG3 0.01 0.05 0.11 -0.04 1.67 1.80 1b03A1 ARG 4 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1b03A1 ARG 4 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18 1b03A1 LYS 5 H 0.02 0.27 0.21 -0.55 8.42 8.37 1b03A1 LYS 5 HA 0.03 0.17 0.73 -0.75 4.32 4.49 1b03A1 LYS 5 HB2 0.02 0.08 -0.19 -0.04 1.87 1.74 1b03A1 LYS 5 HB3 0.03 -0.08 -0.05 -0.04 1.79 1.65 1b03A1 LYS 5 HG2 0.06 0.05 -0.08 -0.04 1.46 1.45 1b03A1 LYS 5 HG3 0.04 0.04 0.11 -0.04 1.46 1.62 1b03A1 LYS 5 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 1b03A1 LYS 5 HD3 0.03 -0.06 -0.09 -0.04 1.68 1.51 1b03A1 LYS 5 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1b03A1 LYS 5 HE3 0.04 0.01 -0.06 -0.04 2.99 2.94 1b03A1 SER 6 H 0.10 0.27 0.21 -0.55 8.46 8.49 1b03A1 SER 6 HA 0.12 0.18 0.99 -0.75 4.49 5.03 1b03A1 SER 6 HB2 0.37 0.08 -0.17 -0.04 3.95 4.19 1b03A1 SER 6 HB3 0.10 -0.04 -0.25 -0.04 3.93 3.71 1b03A1 ILE 7 H 0.11 0.80 0.36 -0.55 8.25 8.98 1b03A1 ILE 7 HA -0.03 0.17 0.94 -0.75 4.18 4.51 1b03A1 ILE 7 HB -0.13 0.02 -0.17 -0.04 1.89 1.57 1b03A1 ILE 7 HG12 0.01 0.01 -0.11 -0.04 1.49 1.35 1b03A1 ILE 7 HG13 -0.06 -0.06 0.03 -0.04 1.21 1.09 1b03A1 ILE 7 HG23 0.00 0.05 -0.10 -0.04 0.93 0.84 1b03A1 ILE 7 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.72 1b03A1 ARG 8 H -0.57 0.17 0.10 -0.55 8.46 7.61 1b03A1 ARG 8 HA -0.81 0.39 0.93 -0.75 4.34 4.09 1b03A1 ARG 8 HB2 -0.32 0.05 0.05 -0.04 1.90 1.64 1b03A1 ARG 8 HB3 -1.02 -0.00 -0.01 -0.04 1.80 0.72 1b03A1 ARG 8 HG2 -0.11 0.02 0.04 -0.04 1.67 1.58 1b03A1 ARG 8 HG3 -0.45 -0.04 0.11 -0.04 1.67 1.25 1b03A1 ARG 8 HD2 -0.21 -0.07 0.16 -0.04 3.22 3.06 1b03A1 ARG 8 HD3 -0.14 0.03 0.13 -0.04 3.22 3.19 1b03A1 ILE 9 H -0.22 0.38 0.27 -0.55 8.25 8.12 1b03A1 ILE 9 HA -0.11 0.06 0.54 -0.75 4.18 3.91 1b03A1 ILE 9 HB -0.06 -0.07 0.09 -0.04 1.89 1.81 1b03A1 ILE 9 HG12 -0.05 -0.05 -0.23 -0.04 1.49 1.12 1b03A1 ILE 9 HG13 -0.04 0.04 -0.07 -0.04 1.21 1.09 1b03A1 ILE 9 HG23 -0.08 0.03 -0.02 -0.04 0.93 0.82 1b03A1 ILE 9 HD13 -0.07 0.02 0.06 -0.04 0.88 0.85 1b03A1 GLN 10 H -0.06 0.12 0.16 -0.55 8.47 8.15 1b03A1 GLN 10 HA -0.04 0.17 0.61 -0.75 4.36 4.35 1b03A1 GLN 10 HB2 -0.03 -0.02 0.08 -0.04 2.15 2.13 1b03A1 GLN 10 HB3 -0.03 0.00 0.18 -0.04 2.02 2.14 1b03A1 GLN 10 HG2 -0.03 -0.01 0.04 -0.04 2.40 2.37 1b03A1 GLN 10 HG3 -0.04 0.07 -0.02 -0.04 2.39 2.35 1b03A1 GLN 10 HE21 -0.04 0.00 0.02 -0.04 6.97 6.92 1b03A1 GLN 10 HE22 -0.04 -0.02 0.03 -0.04 7.69 7.62 1b03A1 ARG 11 H -0.04 -0.05 -0.57 -0.55 8.46 7.25 1b03A1 ARG 11 HA -0.02 0.14 0.68 -0.75 4.34 4.39 1b03A1 ARG 11 HB2 -0.02 0.05 -0.03 -0.04 1.90 1.86 1b03A1 ARG 11 HB3 -0.02 -0.03 0.12 -0.04 1.80 1.83 1b03A1 ARG 11 HG2 -0.02 0.04 -0.04 -0.04 1.67 1.60 1b03A1 ARG 11 HG3 -0.03 -0.14 -0.08 -0.04 1.67 1.38 1b03A1 ARG 11 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 1b03A1 ARG 11 HD3 -0.01 0.04 -0.00 -0.04 3.22 3.20 1b03A1 GLY 12 H -0.01 0.06 0.08 -0.55 8.43 8.02 1b03A1 GLY 12 HA2 -0.01 0.24 0.59 -0.51 4.01 4.31 1b03A1 GLY 12 HA3 -0.01 -0.04 0.33 -0.51 4.01 3.78 1b03A1 PRO 13 HA -0.00 -0.06 0.37 -0.51 4.44 4.24 1b03A1 PRO 13 HB2 0.00 0.06 0.12 -0.04 2.28 2.43 1b03A1 PRO 13 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 1b03A1 PRO 13 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 1b03A1 PRO 13 HG3 0.00 -0.00 0.06 -0.04 2.03 2.05 1b03A1 PRO 13 HD2 0.00 0.09 0.17 -0.04 3.68 3.90 1b03A1 PRO 13 HD3 -0.00 0.12 0.41 -0.04 3.65 4.14 1b03A1 GLY 14 H -0.00 -0.02 0.10 -0.55 8.43 7.97 1b03A1 GLY 14 HA2 -0.00 -0.05 0.35 -0.51 4.01 3.80 1b03A1 GLY 14 HA3 0.00 0.10 0.37 -0.51 4.01 3.97 1b03A1 ARG 15 H -0.01 -0.01 0.11 -0.55 8.46 8.00 1b03A1 ARG 15 HA -0.03 0.25 0.46 -0.75 4.34 4.27 1b03A1 ARG 15 HB2 -0.01 -0.08 0.15 -0.04 1.90 1.92 1b03A1 ARG 15 HB3 -0.03 0.02 -0.01 -0.04 1.80 1.74 1b03A1 ARG 15 HG2 -0.03 0.08 0.04 -0.04 1.67 1.71 1b03A1 ARG 15 HG3 -0.01 -0.07 0.06 -0.04 1.67 1.61 1b03A1 ARG 15 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1b03A1 ARG 15 HD3 -0.05 0.10 -0.07 -0.04 3.22 3.17 1b03A1 ALA 16 H -0.05 0.31 0.29 -0.55 8.40 8.40 1b03A1 ALA 16 HA 0.05 0.10 0.65 -0.75 4.34 4.38 1b03A1 ALA 16 HB3 0.03 0.03 -0.11 -0.04 1.41 1.32 1b03A1 PHE 17 H 0.17 0.18 0.13 -0.55 8.34 8.27 1b03A1 PHE 17 HA 0.00 0.32 1.00 -0.75 4.62 5.18 1b03A1 PHE 17 HB2 0.00 -0.02 0.06 -0.04 3.15 3.15 1b03A1 PHE 17 HB3 0.00 -0.00 -0.09 -0.04 3.06 2.92 1b03A1 PHE 17 HD2 0.00 -0.01 -0.25 -0.04 7.28 6.98 1b03A1 PHE 17 HE2 0.00 0.12 -0.21 -0.04 7.38 7.25 1b03A1 PHE 17 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 1b03A1 VAL 18 H -0.00 0.68 0.40 -0.55 8.24 8.76 1b03A1 VAL 18 HA 0.07 0.18 0.96 -0.75 4.13 4.59 1b03A1 VAL 18 HB 0.02 0.07 0.11 -0.04 2.12 2.27 1b03A1 VAL 18 HG13 0.01 0.01 -0.10 -0.04 0.97 0.84 1b03A1 VAL 18 HG23 -0.02 0.00 0.05 -0.04 0.95 0.94 1b03A1 THR 19 H 0.05 0.13 0.21 -0.55 8.28 8.11 1b03A1 THR 19 HA 0.07 0.18 0.95 -0.75 4.39 4.84 1b03A1 THR 19 HB 0.03 -0.03 0.09 -0.04 4.32 4.37 1b03A1 THR 19 HG23 0.03 0.08 0.11 -0.04 1.22 1.39 1b03A1 ILE 20 H 0.04 0.80 0.43 -0.55 8.25 8.96 1b03A1 ILE 20 HA 0.02 0.16 0.88 -0.75 4.18 4.48 1b03A1 ILE 20 HB 0.02 -0.00 -0.09 -0.04 1.89 1.78 1b03A1 ILE 20 HG12 0.02 0.06 -0.31 -0.04 1.49 1.22 1b03A1 ILE 20 HG13 0.05 0.02 -0.37 -0.04 1.21 0.87 1b03A1 ILE 20 HG23 0.01 0.00 0.01 -0.04 0.93 0.91 1b03A1 ILE 20 HD13 0.03 0.01 -0.22 -0.04 0.88 0.66 1b03A1 GLY 21 H 0.01 0.11 0.05 -0.55 8.43 8.06 1b03A1 GLY 21 HA2 0.01 0.09 0.20 -0.51 4.01 3.80 1b03A1 GLY 21 HA3 0.01 0.13 0.26 -0.51 4.01 3.90