============================================================================= 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 -0.571 0.321 -4.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b03A4 ARG 4 H 0.01 -0.03 0.09 -0.55 8.46 7.98 1b03A4 ARG 4 HA 0.00 -0.18 0.27 -0.75 4.34 3.67 1b03A4 ARG 4 HB2 0.00 0.13 0.06 -0.04 1.90 2.05 1b03A4 ARG 4 HB3 0.00 -0.04 0.05 -0.04 1.80 1.78 1b03A4 ARG 4 HG2 0.02 -0.04 -0.00 -0.04 1.67 1.60 1b03A4 ARG 4 HG3 0.03 -0.02 -0.26 -0.04 1.67 1.37 1b03A4 ARG 4 HD2 0.02 0.02 -0.09 -0.04 3.22 3.13 1b03A4 ARG 4 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1b03A4 LYS 5 H 0.00 0.76 0.29 -0.55 8.42 8.92 1b03A4 LYS 5 HA 0.03 0.16 0.79 -0.75 4.32 4.54 1b03A4 LYS 5 HB2 0.01 -0.06 -0.19 -0.04 1.87 1.59 1b03A4 LYS 5 HB3 0.01 -0.06 -0.09 -0.04 1.79 1.61 1b03A4 LYS 5 HG2 0.02 0.09 0.08 -0.04 1.46 1.60 1b03A4 LYS 5 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.37 1b03A4 LYS 5 HD2 0.04 -0.18 0.21 -0.04 1.69 1.72 1b03A4 LYS 5 HD3 0.03 0.01 0.05 -0.04 1.68 1.72 1b03A4 LYS 5 HE2 0.02 -0.07 -0.32 -0.04 2.99 2.57 1b03A4 LYS 5 HE3 0.03 0.13 -0.14 -0.04 2.99 2.97 1b03A4 SER 6 H 0.07 0.26 0.22 -0.55 8.46 8.46 1b03A4 SER 6 HA -0.03 0.06 1.08 -0.75 4.49 4.84 1b03A4 SER 6 HB2 0.36 -0.03 -0.03 -0.04 3.95 4.22 1b03A4 SER 6 HB3 -0.09 0.14 -0.02 -0.04 3.93 3.92 1b03A4 ILE 7 H -0.02 0.71 0.37 -0.55 8.25 8.76 1b03A4 ILE 7 HA 0.12 0.18 0.97 -0.75 4.18 4.69 1b03A4 ILE 7 HB 0.05 0.07 -0.22 -0.04 1.89 1.75 1b03A4 ILE 7 HG12 -0.01 -0.03 -0.09 -0.04 1.49 1.32 1b03A4 ILE 7 HG13 -0.01 -0.08 0.05 -0.04 1.21 1.12 1b03A4 ILE 7 HG23 0.03 0.04 -0.07 -0.04 0.93 0.90 1b03A4 ILE 7 HD13 -0.00 0.01 -0.10 -0.04 0.88 0.74 1b03A4 ARG 8 H 0.11 0.17 0.14 -0.55 8.46 8.33 1b03A4 ARG 8 HA 0.22 0.12 0.86 -0.75 4.34 4.79 1b03A4 ARG 8 HB2 0.05 -0.08 0.18 -0.04 1.90 2.02 1b03A4 ARG 8 HB3 0.05 0.14 0.00 -0.04 1.80 1.95 1b03A4 ARG 8 HG2 0.03 0.07 -0.13 -0.04 1.67 1.60 1b03A4 ARG 8 HG3 0.04 -0.09 -0.07 -0.04 1.67 1.51 1b03A4 ARG 8 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.12 1b03A4 ARG 8 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.19 1b03A4 ILE 9 H 0.09 0.29 0.37 -0.55 8.25 8.45 1b03A4 ILE 9 HA 0.03 0.04 0.50 -0.75 4.18 4.00 1b03A4 ILE 9 HB 0.02 -0.12 0.07 -0.04 1.89 1.82 1b03A4 ILE 9 HG12 0.06 0.30 -0.16 -0.04 1.49 1.64 1b03A4 ILE 9 HG13 0.03 -0.04 -0.25 -0.04 1.21 0.91 1b03A4 ILE 9 HG23 0.01 0.01 -0.04 -0.04 0.93 0.87 1b03A4 ILE 9 HD13 0.01 0.01 -0.22 -0.04 0.88 0.65 1b03A4 GLN 10 H 0.02 0.09 0.14 -0.55 8.47 8.18 1b03A4 GLN 10 HA 0.02 0.23 0.78 -0.75 4.36 4.64 1b03A4 GLN 10 HB2 0.01 -0.00 0.18 -0.04 2.15 2.29 1b03A4 GLN 10 HB3 0.01 0.04 0.05 -0.04 2.02 2.09 1b03A4 GLN 10 HG2 0.01 -0.05 0.07 -0.04 2.40 2.40 1b03A4 GLN 10 HG3 0.01 0.00 -0.13 -0.04 2.39 2.23 1b03A4 GLN 10 HE21 0.01 -0.02 0.00 -0.04 6.97 6.93 1b03A4 GLN 10 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 1b03A4 ARG 11 H 0.02 -0.03 -0.30 -0.55 8.46 7.60 1b03A4 ARG 11 HA 0.01 0.17 0.73 -0.75 4.34 4.49 1b03A4 ARG 11 HB2 0.01 -0.08 0.04 -0.04 1.90 1.82 1b03A4 ARG 11 HB3 0.01 0.19 0.02 -0.04 1.80 1.97 1b03A4 ARG 11 HG2 0.01 -0.09 0.14 -0.04 1.67 1.69 1b03A4 ARG 11 HG3 0.00 0.00 0.02 -0.04 1.67 1.66 1b03A4 ARG 11 HD2 0.00 0.12 0.05 -0.04 3.22 3.35 1b03A4 ARG 11 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 1b03A4 GLY 12 H 0.01 0.08 0.10 -0.55 8.43 8.07 1b03A4 GLY 12 HA2 0.01 0.28 0.69 -0.51 4.01 4.48 1b03A4 GLY 12 HA3 0.01 -0.04 0.33 -0.51 4.01 3.80 1b03A4 PRO 13 HA 0.01 -0.05 0.39 -0.51 4.44 4.28 1b03A4 PRO 13 HB2 0.01 0.04 0.04 -0.04 2.28 2.33 1b03A4 PRO 13 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1b03A4 PRO 13 HG2 0.01 0.05 0.17 -0.04 2.03 2.22 1b03A4 PRO 13 HG3 0.01 0.02 0.11 -0.04 2.03 2.13 1b03A4 PRO 13 HD2 0.01 0.11 0.25 -0.04 3.68 4.01 1b03A4 PRO 13 HD3 0.01 0.06 0.22 -0.04 3.65 3.89 1b03A4 GLY 14 H 0.01 0.02 0.11 -0.55 8.43 8.02 1b03A4 GLY 14 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 1b03A4 GLY 14 HA3 0.01 0.13 0.43 -0.51 4.01 4.08 1b03A4 ARG 15 H 0.01 0.04 0.08 -0.55 8.46 8.04 1b03A4 ARG 15 HA 0.03 0.22 0.43 -0.75 4.34 4.26 1b03A4 ARG 15 HB2 0.01 -0.05 0.14 -0.04 1.90 1.96 1b03A4 ARG 15 HB3 0.01 -0.07 0.23 -0.04 1.80 1.92 1b03A4 ARG 15 HG2 0.01 -0.09 0.00 -0.04 1.67 1.56 1b03A4 ARG 15 HG3 0.03 0.36 -0.01 -0.04 1.67 2.00 1b03A4 ARG 15 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1b03A4 ARG 15 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 1b03A4 ALA 16 H 0.04 0.34 0.30 -0.55 8.40 8.55 1b03A4 ALA 16 HA 0.09 0.13 0.74 -0.75 4.34 4.55 1b03A4 ALA 16 HB3 0.07 0.03 0.01 -0.04 1.41 1.48 1b03A4 PHE 17 H 0.29 0.26 0.20 -0.55 8.34 8.54 1b03A4 PHE 17 HA 0.00 -0.02 1.02 -0.75 4.62 4.87 1b03A4 PHE 17 HB2 0.00 -0.01 -0.59 -0.04 3.15 2.51 1b03A4 PHE 17 HB3 0.00 -0.01 -0.30 -0.04 3.06 2.71 1b03A4 PHE 17 HD2 0.00 -0.06 -0.16 -0.04 7.28 7.03 1b03A4 PHE 17 HE2 0.00 -0.02 -0.11 -0.04 7.38 7.21 1b03A4 PHE 17 HZ 0.00 -0.00 -0.12 -0.04 7.32 7.16 1b03A4 VAL 18 H -0.15 0.60 0.40 -0.55 8.24 8.53 1b03A4 VAL 18 HA -0.45 0.21 0.97 -0.75 4.13 4.11 1b03A4 VAL 18 HB -0.13 -0.03 -0.01 -0.04 2.12 1.91 1b03A4 VAL 18 HG13 -0.12 0.04 0.07 -0.04 0.97 0.91 1b03A4 VAL 18 HG23 -0.07 0.02 -0.14 -0.04 0.95 0.72 1b03A4 THR 19 H -0.27 0.19 0.19 -0.55 8.28 7.85 1b03A4 THR 19 HA -0.18 0.11 1.20 -0.75 4.39 4.76 1b03A4 THR 19 HB -0.14 -0.02 0.14 -0.04 4.32 4.25 1b03A4 THR 19 HG23 -0.04 0.04 -0.12 -0.04 1.22 1.06 1b03A4 ILE 20 H -0.05 0.75 0.53 -0.55 8.25 8.92 1b03A4 ILE 20 HA -0.04 0.12 0.79 -0.75 4.18 4.30 1b03A4 ILE 20 HB -0.01 -0.03 -0.07 -0.04 1.89 1.73 1b03A4 ILE 20 HG12 -0.04 0.01 -0.16 -0.04 1.49 1.26 1b03A4 ILE 20 HG13 -0.04 -0.01 -0.08 -0.04 1.21 1.04 1b03A4 ILE 20 HG23 -0.02 -0.01 0.02 -0.04 0.93 0.88 1b03A4 ILE 20 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.68 1b03A4 GLY 21 H -0.02 0.10 0.08 -0.55 8.43 8.05 1b03A4 GLY 21 HA2 -0.01 0.07 0.21 -0.51 4.01 3.77 1b03A4 GLY 21 HA3 -0.01 0.06 0.19 -0.51 4.01 3.74