============================================================================= 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 0.042 1.164 -5.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b03A13 ARG 4 H 0.01 0.02 0.10 -0.55 8.46 8.04 1b03A13 ARG 4 HA 0.01 -0.02 0.21 -0.75 4.34 3.79 1b03A13 ARG 4 HB2 0.02 -0.04 0.01 -0.04 1.90 1.84 1b03A13 ARG 4 HB3 0.01 0.05 0.00 -0.04 1.80 1.82 1b03A13 ARG 4 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 1b03A13 ARG 4 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1b03A13 ARG 4 HD2 -0.00 0.09 0.09 -0.04 3.22 3.36 1b03A13 ARG 4 HD3 -0.00 -0.03 0.10 -0.04 3.22 3.25 1b03A13 LYS 5 H 0.01 0.32 0.12 -0.55 8.42 8.31 1b03A13 LYS 5 HA 0.04 0.20 0.94 -0.75 4.32 4.73 1b03A13 LYS 5 HB2 0.01 0.03 -0.10 -0.04 1.87 1.77 1b03A13 LYS 5 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 1b03A13 LYS 5 HG2 0.03 0.03 -0.08 -0.04 1.46 1.40 1b03A13 LYS 5 HG3 0.03 0.03 0.08 -0.04 1.46 1.56 1b03A13 LYS 5 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1b03A13 LYS 5 HD3 0.01 -0.04 -0.08 -0.04 1.68 1.53 1b03A13 LYS 5 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1b03A13 LYS 5 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1b03A13 SER 6 H 0.07 0.27 0.21 -0.55 8.46 8.47 1b03A13 SER 6 HA -0.01 0.11 0.98 -0.75 4.49 4.83 1b03A13 SER 6 HB2 0.39 -0.04 -0.06 -0.04 3.95 4.20 1b03A13 SER 6 HB3 -0.10 0.14 -0.10 -0.04 3.93 3.82 1b03A13 ILE 7 H 0.02 0.83 0.35 -0.55 8.25 8.90 1b03A13 ILE 7 HA 0.13 0.17 0.98 -0.75 4.18 4.71 1b03A13 ILE 7 HB 0.05 0.03 -0.19 -0.04 1.89 1.75 1b03A13 ILE 7 HG12 0.01 0.01 -0.08 -0.04 1.49 1.38 1b03A13 ILE 7 HG13 0.01 -0.10 0.04 -0.04 1.21 1.12 1b03A13 ILE 7 HG23 0.04 0.05 -0.11 -0.04 0.93 0.87 1b03A13 ILE 7 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 1b03A13 ARG 8 H 0.10 0.19 0.12 -0.55 8.46 8.32 1b03A13 ARG 8 HA 0.21 0.14 0.88 -0.75 4.34 4.82 1b03A13 ARG 8 HB2 0.05 0.08 0.03 -0.04 1.90 2.02 1b03A13 ARG 8 HB3 0.05 -0.02 0.01 -0.04 1.80 1.80 1b03A13 ARG 8 HG2 0.04 -0.03 0.13 -0.04 1.67 1.77 1b03A13 ARG 8 HG3 0.04 -0.01 0.20 -0.04 1.67 1.85 1b03A13 ARG 8 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 1b03A13 ARG 8 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 1b03A13 ILE 9 H 0.08 0.26 0.39 -0.55 8.25 8.44 1b03A13 ILE 9 HA 0.03 0.04 0.58 -0.75 4.18 4.08 1b03A13 ILE 9 HB 0.02 -0.09 0.09 -0.04 1.89 1.86 1b03A13 ILE 9 HG12 0.03 0.07 -0.17 -0.04 1.49 1.37 1b03A13 ILE 9 HG13 0.01 0.03 -0.13 -0.04 1.21 1.09 1b03A13 ILE 9 HG23 0.02 0.02 -0.00 -0.04 0.93 0.92 1b03A13 ILE 9 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 1b03A13 GLN 10 H 0.02 0.11 0.18 -0.55 8.47 8.23 1b03A13 GLN 10 HA 0.02 0.19 0.70 -0.75 4.36 4.51 1b03A13 GLN 10 HB2 0.01 -0.03 0.09 -0.04 2.15 2.18 1b03A13 GLN 10 HB3 0.01 -0.00 0.18 -0.04 2.02 2.17 1b03A13 GLN 10 HG2 0.01 -0.01 0.04 -0.04 2.40 2.39 1b03A13 GLN 10 HG3 0.02 0.07 -0.05 -0.04 2.39 2.38 1b03A13 GLN 10 HE21 0.01 -0.02 0.02 -0.04 6.97 6.95 1b03A13 GLN 10 HE22 0.02 -0.02 0.05 -0.04 7.69 7.70 1b03A13 ARG 11 H 0.01 -0.03 -0.36 -0.55 8.46 7.54 1b03A13 ARG 11 HA 0.01 0.16 0.75 -0.75 4.34 4.51 1b03A13 ARG 11 HB2 0.01 -0.06 0.14 -0.04 1.90 1.95 1b03A13 ARG 11 HB3 0.01 -0.03 0.02 -0.04 1.80 1.75 1b03A13 ARG 11 HG2 0.01 -0.18 -0.01 -0.04 1.67 1.45 1b03A13 ARG 11 HG3 0.01 0.24 -0.20 -0.04 1.67 1.67 1b03A13 ARG 11 HD2 0.00 0.05 -0.01 -0.04 3.22 3.23 1b03A13 ARG 11 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.13 1b03A13 GLY 12 H 0.01 0.06 0.09 -0.55 8.43 8.03 1b03A13 GLY 12 HA2 0.01 0.24 0.62 -0.51 4.01 4.37 1b03A13 GLY 12 HA3 0.01 -0.05 0.34 -0.51 4.01 3.80 1b03A13 PRO 13 HA 0.01 -0.06 0.38 -0.51 4.44 4.25 1b03A13 PRO 13 HB2 0.00 0.04 0.06 -0.04 2.28 2.34 1b03A13 PRO 13 HB3 0.00 -0.00 0.10 -0.04 2.02 2.07 1b03A13 PRO 13 HG2 0.00 0.05 0.16 -0.04 2.03 2.21 1b03A13 PRO 13 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 1b03A13 PRO 13 HD2 0.00 0.12 0.19 -0.04 3.68 3.95 1b03A13 PRO 13 HD3 0.00 0.05 0.22 -0.04 3.65 3.88 1b03A13 GLY 14 H 0.01 -0.00 0.09 -0.55 8.43 7.98 1b03A13 GLY 14 HA2 0.01 -0.06 0.37 -0.51 4.01 3.82 1b03A13 GLY 14 HA3 0.01 0.17 0.55 -0.51 4.01 4.23 1b03A13 ARG 15 H 0.02 0.01 0.12 -0.55 8.46 8.05 1b03A13 ARG 15 HA 0.03 0.22 0.47 -0.75 4.34 4.30 1b03A13 ARG 15 HB2 0.02 -0.07 0.15 -0.04 1.90 1.95 1b03A13 ARG 15 HB3 0.02 0.04 0.01 -0.04 1.80 1.82 1b03A13 ARG 15 HG2 0.01 -0.09 0.05 -0.04 1.67 1.60 1b03A13 ARG 15 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 1b03A13 ARG 15 HD2 0.02 0.08 0.07 -0.04 3.22 3.35 1b03A13 ARG 15 HD3 0.02 0.10 -0.08 -0.04 3.22 3.22 1b03A13 ALA 16 H 0.05 0.43 0.30 -0.55 8.40 8.64 1b03A13 ALA 16 HA 0.10 0.04 0.45 -0.75 4.34 4.18 1b03A13 ALA 16 HB3 0.07 0.03 -0.11 -0.04 1.41 1.36 1b03A13 PHE 17 H 0.31 0.24 0.18 -0.55 8.34 8.52 1b03A13 PHE 17 HA 0.00 0.07 1.26 -0.75 4.62 5.20 1b03A13 PHE 17 HB2 0.00 -0.05 -0.74 -0.04 3.15 2.32 1b03A13 PHE 17 HB3 0.00 -0.06 -0.21 -0.04 3.06 2.75 1b03A13 PHE 17 HD2 0.00 -0.05 -0.15 -0.04 7.28 7.04 1b03A13 PHE 17 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 1b03A13 PHE 17 HZ 0.00 -0.00 -0.09 -0.04 7.32 7.18 1b03A13 VAL 18 H -0.07 0.55 0.40 -0.55 8.24 8.58 1b03A13 VAL 18 HA -0.34 0.19 0.95 -0.75 4.13 4.17 1b03A13 VAL 18 HB -0.09 -0.02 0.02 -0.04 2.12 1.99 1b03A13 VAL 18 HG13 -0.10 0.06 0.11 -0.04 0.97 1.00 1b03A13 VAL 18 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 1b03A13 THR 19 H -0.21 0.15 0.22 -0.55 8.28 7.89 1b03A13 THR 19 HA -0.14 0.14 1.12 -0.75 4.39 4.76 1b03A13 THR 19 HB -0.12 -0.03 0.10 -0.04 4.32 4.22 1b03A13 THR 19 HG23 -0.04 0.06 0.02 -0.04 1.22 1.21 1b03A13 ILE 20 H -0.03 0.94 0.50 -0.55 8.25 9.11 1b03A13 ILE 20 HA -0.03 0.12 0.86 -0.75 4.18 4.38 1b03A13 ILE 20 HB -0.01 0.04 -0.01 -0.04 1.89 1.88 1b03A13 ILE 20 HG12 -0.02 0.02 -0.27 -0.04 1.49 1.18 1b03A13 ILE 20 HG13 -0.01 0.02 -0.27 -0.04 1.21 0.91 1b03A13 ILE 20 HG23 -0.01 0.01 0.04 -0.04 0.93 0.93 1b03A13 ILE 20 HD13 0.00 -0.00 -0.17 -0.04 0.88 0.67 1b03A13 GLY 21 H -0.01 0.08 0.07 -0.55 8.43 8.03 1b03A13 GLY 21 HA2 -0.01 0.16 0.33 -0.51 4.01 3.97 1b03A13 GLY 21 HA3 -0.01 0.06 0.21 -0.51 4.01 3.77