============================================================================= 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 0.282 4.419 -3.491 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b03A19 ARG 4 H 0.00 0.20 0.16 -0.55 8.46 8.26 1b03A19 ARG 4 HA 0.01 -0.04 0.36 -0.75 4.34 3.91 1b03A19 ARG 4 HB2 -0.00 -0.06 0.03 -0.04 1.90 1.82 1b03A19 ARG 4 HB3 -0.00 -0.02 0.04 -0.04 1.80 1.78 1b03A19 ARG 4 HG2 0.00 0.02 0.09 -0.04 1.67 1.74 1b03A19 ARG 4 HG3 -0.00 -0.01 0.07 -0.04 1.67 1.68 1b03A19 ARG 4 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1b03A19 ARG 4 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.18 1b03A19 LYS 5 H 0.01 0.58 0.24 -0.55 8.42 8.70 1b03A19 LYS 5 HA 0.01 0.18 0.66 -0.75 4.32 4.42 1b03A19 LYS 5 HB2 0.02 0.09 -0.20 -0.04 1.87 1.74 1b03A19 LYS 5 HB3 0.02 -0.13 -0.15 -0.04 1.79 1.50 1b03A19 LYS 5 HG2 0.05 0.07 -0.07 -0.04 1.46 1.47 1b03A19 LYS 5 HG3 0.03 0.04 0.13 -0.04 1.46 1.61 1b03A19 LYS 5 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 1b03A19 LYS 5 HD3 0.03 -0.06 -0.10 -0.04 1.68 1.51 1b03A19 LYS 5 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.92 1b03A19 LYS 5 HE3 0.05 0.03 -0.05 -0.04 2.99 2.98 1b03A19 SER 6 H 0.06 0.24 0.19 -0.55 8.46 8.41 1b03A19 SER 6 HA 0.12 0.20 1.01 -0.75 4.49 5.07 1b03A19 SER 6 HB2 0.19 0.00 -0.06 -0.04 3.95 4.04 1b03A19 SER 6 HB3 0.05 0.03 -0.02 -0.04 3.93 3.95 1b03A19 ILE 7 H 0.22 0.70 0.30 -0.55 8.25 8.93 1b03A19 ILE 7 HA 0.13 0.17 0.94 -0.75 4.18 4.67 1b03A19 ILE 7 HB -0.05 0.01 -0.16 -0.04 1.89 1.64 1b03A19 ILE 7 HG12 0.05 0.00 -0.17 -0.04 1.49 1.33 1b03A19 ILE 7 HG13 0.01 -0.07 0.02 -0.04 1.21 1.13 1b03A19 ILE 7 HG23 0.03 0.04 -0.15 -0.04 0.93 0.81 1b03A19 ILE 7 HD13 -0.00 0.01 -0.10 -0.04 0.88 0.75 1b03A19 ARG 8 H -0.36 0.19 0.08 -0.55 8.46 7.82 1b03A19 ARG 8 HA -0.86 0.27 0.86 -0.75 4.34 3.85 1b03A19 ARG 8 HB2 -1.55 -0.02 0.02 -0.04 1.90 0.31 1b03A19 ARG 8 HB3 -0.42 -0.03 0.20 -0.04 1.80 1.51 1b03A19 ARG 8 HG2 -0.23 -0.03 -0.04 -0.04 1.67 1.33 1b03A19 ARG 8 HG3 -0.25 0.02 -0.15 -0.04 1.67 1.26 1b03A19 ARG 8 HD2 -0.36 0.30 -0.22 -0.04 3.22 2.89 1b03A19 ARG 8 HD3 -0.40 -0.08 -0.17 -0.04 3.22 2.53 1b03A19 ILE 9 H -0.20 0.35 0.15 -0.55 8.25 8.01 1b03A19 ILE 9 HA -0.09 0.04 0.55 -0.75 4.18 3.92 1b03A19 ILE 9 HB -0.05 -0.08 0.08 -0.04 1.89 1.80 1b03A19 ILE 9 HG12 -0.05 0.03 -0.28 -0.04 1.49 1.15 1b03A19 ILE 9 HG13 -0.03 0.05 -0.11 -0.04 1.21 1.07 1b03A19 ILE 9 HG23 -0.05 0.01 -0.04 -0.04 0.93 0.81 1b03A19 ILE 9 HD13 -0.06 0.00 0.13 -0.04 0.88 0.91 1b03A19 GLN 10 H -0.06 0.11 0.18 -0.55 8.47 8.16 1b03A19 GLN 10 HA -0.05 0.20 0.73 -0.75 4.36 4.49 1b03A19 GLN 10 HB2 -0.05 0.03 0.07 -0.04 2.15 2.17 1b03A19 GLN 10 HB3 -0.03 -0.03 0.07 -0.04 2.02 1.99 1b03A19 GLN 10 HG2 -0.02 -0.01 0.16 -0.04 2.40 2.48 1b03A19 GLN 10 HG3 -0.03 0.02 0.10 -0.04 2.39 2.44 1b03A19 GLN 10 HE21 -0.02 -0.01 0.03 -0.04 6.97 6.93 1b03A19 GLN 10 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.64 1b03A19 ARG 11 H -0.04 -0.05 -0.30 -0.55 8.46 7.52 1b03A19 ARG 11 HA -0.02 0.16 0.72 -0.75 4.34 4.44 1b03A19 ARG 11 HB2 -0.01 -0.05 0.14 -0.04 1.90 1.93 1b03A19 ARG 11 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.74 1b03A19 ARG 11 HG2 -0.03 -0.18 0.01 -0.04 1.67 1.42 1b03A19 ARG 11 HG3 -0.02 0.22 -0.22 -0.04 1.67 1.61 1b03A19 ARG 11 HD2 -0.01 -0.05 0.00 -0.04 3.22 3.11 1b03A19 ARG 11 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.13 1b03A19 GLY 12 H -0.01 0.07 0.09 -0.55 8.43 8.03 1b03A19 GLY 12 HA2 -0.01 0.20 0.60 -0.51 4.01 4.28 1b03A19 GLY 12 HA3 -0.01 -0.03 0.33 -0.51 4.01 3.79 1b03A19 PRO 13 HA -0.00 -0.05 0.37 -0.51 4.44 4.25 1b03A19 PRO 13 HB2 0.00 0.06 0.11 -0.04 2.28 2.41 1b03A19 PRO 13 HB3 -0.00 0.00 0.08 -0.04 2.02 2.06 1b03A19 PRO 13 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 1b03A19 PRO 13 HG3 -0.00 0.01 0.06 -0.04 2.03 2.05 1b03A19 PRO 13 HD2 -0.00 0.09 0.18 -0.04 3.68 3.91 1b03A19 PRO 13 HD3 -0.00 0.14 0.44 -0.04 3.65 4.18 1b03A19 GLY 14 H -0.01 0.01 0.08 -0.55 8.43 7.97 1b03A19 GLY 14 HA2 -0.00 -0.06 0.37 -0.51 4.01 3.81 1b03A19 GLY 14 HA3 -0.00 0.18 0.60 -0.51 4.01 4.29 1b03A19 ARG 15 H -0.01 0.05 0.09 -0.55 8.46 8.03 1b03A19 ARG 15 HA -0.03 0.29 0.61 -0.75 4.34 4.45 1b03A19 ARG 15 HB2 -0.01 -0.07 0.19 -0.04 1.90 1.96 1b03A19 ARG 15 HB3 -0.03 0.06 0.05 -0.04 1.80 1.84 1b03A19 ARG 15 HG2 -0.02 0.08 -0.17 -0.04 1.67 1.52 1b03A19 ARG 15 HG3 -0.01 -0.08 0.04 -0.04 1.67 1.57 1b03A19 ARG 15 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.13 1b03A19 ARG 15 HD3 -0.03 0.04 0.04 -0.04 3.22 3.23 1b03A19 ALA 16 H -0.04 0.39 0.26 -0.55 8.40 8.46 1b03A19 ALA 16 HA 0.01 0.06 0.47 -0.75 4.34 4.12 1b03A19 ALA 16 HB3 0.04 0.01 -0.13 -0.04 1.41 1.29 1b03A19 PHE 17 H 0.16 0.14 0.15 -0.55 8.34 8.24 1b03A19 PHE 17 HA 0.00 0.26 0.98 -0.75 4.62 5.11 1b03A19 PHE 17 HB2 0.00 -0.04 0.11 -0.04 3.15 3.17 1b03A19 PHE 17 HB3 0.00 0.02 -0.07 -0.04 3.06 2.96 1b03A19 PHE 17 HD2 0.00 0.04 -0.14 -0.04 7.28 7.14 1b03A19 PHE 17 HE2 0.00 0.07 -0.27 -0.04 7.38 7.14 1b03A19 PHE 17 HZ 0.00 0.01 -0.06 -0.04 7.32 7.23 1b03A19 VAL 18 H 0.10 0.74 0.46 -0.55 8.24 8.99 1b03A19 VAL 18 HA 0.08 0.19 0.93 -0.75 4.13 4.57 1b03A19 VAL 18 HB 0.03 -0.05 0.07 -0.04 2.12 2.13 1b03A19 VAL 18 HG13 0.03 0.06 0.12 -0.04 0.97 1.14 1b03A19 VAL 18 HG23 0.01 0.00 -0.10 -0.04 0.95 0.82 1b03A19 THR 19 H 0.05 0.15 0.22 -0.55 8.28 8.15 1b03A19 THR 19 HA 0.06 0.24 1.14 -0.75 4.39 5.08 1b03A19 THR 19 HB 0.03 -0.03 0.07 -0.04 4.32 4.35 1b03A19 THR 19 HG23 0.02 0.06 0.12 -0.04 1.22 1.37 1b03A19 ILE 20 H 0.03 0.81 0.47 -0.55 8.25 9.01 1b03A19 ILE 20 HA 0.02 0.17 0.73 -0.75 4.18 4.34 1b03A19 ILE 20 HB 0.03 -0.08 -0.16 -0.04 1.89 1.64 1b03A19 ILE 20 HG12 0.03 0.14 -0.37 -0.04 1.49 1.26 1b03A19 ILE 20 HG13 0.05 -0.03 -0.66 -0.04 1.21 0.53 1b03A19 ILE 20 HG23 0.02 0.01 0.01 -0.04 0.93 0.93 1b03A19 ILE 20 HD13 0.04 0.00 -0.26 -0.04 0.88 0.61 1b03A19 GLY 21 H 0.01 0.17 0.05 -0.55 8.43 8.12 1b03A19 GLY 21 HA2 0.01 0.12 0.21 -0.51 4.01 3.84 1b03A19 GLY 21 HA3 0.01 0.07 0.21 -0.51 4.01 3.79