============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 33.920 15.687 -15.604 -99.200 -91.000 TYR 5 0.840 35.819 20.289 -13.954 -99.200 -91.000 TYR 9 0.840 41.031 24.857 -21.686 -99.200 -91.000 PHE 11 1.000 39.217 22.003 -18.095 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1icoA9 SER 1 HA 0.03 -0.13 0.09 -0.75 4.49 3.72 1icoA9 SER 1 HB2 0.02 -0.03 0.04 -0.04 3.95 3.94 1icoA9 SER 1 HB3 0.02 -0.04 -0.11 -0.04 3.93 3.77 1icoA9 LYS 2 H 0.05 0.00 0.06 -0.55 8.42 7.98 1icoA9 LYS 2 HA 0.12 0.10 0.74 -0.75 4.32 4.53 1icoA9 LYS 2 HB2 0.04 -0.11 0.03 -0.04 1.87 1.79 1icoA9 LYS 2 HB3 0.04 0.14 -0.05 -0.04 1.79 1.88 1icoA9 LYS 2 HG2 0.05 0.02 -0.12 -0.04 1.46 1.37 1icoA9 LYS 2 HG3 0.04 0.00 -0.38 -0.04 1.46 1.08 1icoA9 LYS 2 HD2 0.02 -0.04 -0.09 -0.04 1.69 1.54 1icoA9 LYS 2 HD3 0.02 0.01 -0.13 -0.04 1.68 1.54 1icoA9 LYS 2 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 1icoA9 LYS 2 HE3 0.03 0.00 -0.07 -0.04 2.99 2.91 1icoA9 TYR 3 H 0.34 0.45 0.13 -0.55 8.29 8.66 1icoA9 TYR 3 HA 0.02 0.03 0.36 -0.75 4.56 4.22 1icoA9 TYR 3 HB2 -0.02 -0.10 -0.05 -0.04 3.06 2.85 1icoA9 TYR 3 HB3 -0.04 0.06 0.04 -0.04 2.98 3.00 1icoA9 TYR 3 HD2 -0.18 -0.06 -0.25 -0.04 7.15 6.63 1icoA9 TYR 3 HE2 -0.54 -0.02 -0.07 -0.04 6.85 6.18 1icoA9 GLU 4 H 0.08 0.45 0.30 -0.55 8.60 8.88 1icoA9 GLU 4 HA -0.02 0.30 0.89 -0.75 4.29 4.70 1icoA9 GLU 4 HB2 0.00 -0.01 0.01 -0.04 2.09 2.06 1icoA9 GLU 4 HB3 0.03 0.07 0.17 -0.04 1.99 2.22 1icoA9 GLU 4 HG2 0.04 -0.00 -0.01 -0.04 2.34 2.32 1icoA9 GLU 4 HG3 0.03 -0.04 -0.15 -0.04 2.34 2.15 1icoA9 TYR 5 H 0.20 0.78 0.11 -0.55 8.29 8.83 1icoA9 TYR 5 HA 0.07 0.10 0.75 -0.75 4.56 4.73 1icoA9 TYR 5 HB2 0.10 -0.03 -0.09 -0.04 3.06 3.00 1icoA9 TYR 5 HB3 0.20 -0.03 -0.11 -0.04 2.98 3.01 1icoA9 TYR 5 HD2 0.01 0.07 -0.00 -0.04 7.15 7.19 1icoA9 TYR 5 HE2 -0.20 -0.02 -0.04 -0.04 6.85 6.55 1icoA9 THR 6 H 0.07 0.23 0.05 -0.55 8.28 8.08 1icoA9 THR 6 HA 0.05 0.15 0.80 -0.75 4.39 4.64 1icoA9 THR 6 HB 0.02 -0.01 0.09 -0.04 4.32 4.38 1icoA9 THR 6 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 1icoA9 ILE 7 H 0.08 0.57 0.21 -0.55 8.25 8.56 1icoA9 ILE 7 HA -0.01 0.20 0.68 -0.75 4.18 4.30 1icoA9 ILE 7 HB 0.14 -0.01 0.06 -0.04 1.89 2.04 1icoA9 ILE 7 HG12 -0.37 0.00 -0.11 -0.04 1.49 0.97 1icoA9 ILE 7 HG13 -0.22 0.07 -0.31 -0.04 1.21 0.71 1icoA9 ILE 7 HG23 -0.01 0.00 0.04 -0.04 0.93 0.92 1icoA9 ILE 7 HD13 -1.07 -0.01 -0.35 -0.04 0.88 -0.60 1icoA9 SER 9 H 0.05 0.08 0.11 -0.55 8.46 8.15 1icoA9 SER 9 HA -0.05 -0.04 0.21 -0.75 4.49 3.85 1icoA9 SER 9 HB2 -0.12 -0.02 0.06 -0.04 3.95 3.83 1icoA9 SER 9 HB3 -0.03 -0.02 0.11 -0.04 3.93 3.94 1icoA9 TYR 10 H 0.08 0.35 -0.92 -0.55 8.29 7.25 1icoA9 TYR 10 HA -0.24 0.11 0.51 -0.75 4.56 4.19 1icoA9 TYR 10 HB2 -0.32 0.09 0.15 -0.04 3.06 2.95 1icoA9 TYR 10 HB3 -1.21 0.01 -0.15 -0.04 2.98 1.59 1icoA9 TYR 10 HD2 -0.42 0.01 -0.02 -0.04 7.15 6.68 1icoA9 TYR 10 HE2 -0.14 0.00 -0.01 -0.04 6.85 6.66 1icoA9 THR 11 H -0.13 0.24 0.08 -0.55 8.28 7.92 1icoA9 THR 11 HA 0.02 0.08 0.68 -0.75 4.39 4.42 1icoA9 THR 11 HB -0.04 0.01 0.15 -0.04 4.32 4.39 1icoA9 THR 11 HG23 0.00 0.01 -0.12 -0.04 1.22 1.08 1icoA9 PHE 12 H 0.18 0.37 -0.03 -0.55 8.34 8.30 1icoA9 PHE 12 HA 0.04 0.08 0.68 -0.75 4.62 4.67 1icoA9 PHE 12 HB2 0.07 0.20 0.23 -0.04 3.15 3.61 1icoA9 PHE 12 HB3 0.15 0.01 0.02 -0.04 3.06 3.20 1icoA9 PHE 12 HD2 -0.11 0.05 0.00 -0.04 7.28 7.18 1icoA9 PHE 12 HE2 -0.22 0.01 0.01 -0.04 7.38 7.14 1icoA9 PHE 12 HZ -0.40 -0.01 -0.00 -0.04 7.32 6.87 1icoA9 ARG 13 H 0.05 0.21 0.14 -0.55 8.46 8.31 1icoA9 ARG 13 HA -0.15 0.34 0.98 -0.75 4.34 4.75 1icoA9 ARG 13 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.87 1icoA9 ARG 13 HB3 -0.03 0.03 -0.05 -0.04 1.80 1.72 1icoA9 ARG 13 HG2 0.00 -0.03 -0.26 -0.04 1.67 1.34 1icoA9 ARG 13 HG3 0.00 0.06 -0.32 -0.04 1.67 1.37 1icoA9 ARG 13 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.08 1icoA9 ARG 13 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1icoA9 GLY 14 H -0.31 0.58 0.22 -0.55 8.43 8.37 1icoA9 GLY 14 HA2 0.02 0.05 0.42 -0.51 4.01 3.98 1icoA9 GLY 14 HA3 0.03 0.06 0.40 -0.51 4.01 3.99 1icoA9 PRO 15 HA 0.12 0.17 0.73 -0.51 4.44 4.95 1icoA9 PRO 15 HB2 0.04 -0.00 0.09 -0.04 2.28 2.37 1icoA9 PRO 15 HB3 0.05 0.06 0.13 -0.04 2.02 2.22 1icoA9 PRO 15 HG2 0.06 0.03 0.06 -0.04 2.03 2.14 1icoA9 PRO 15 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 1icoA9 PRO 15 HD2 0.13 0.09 0.23 -0.04 3.68 4.10 1icoA9 PRO 15 HD3 0.07 0.10 0.20 -0.04 3.65 3.98 1icoA9 GLY 16 H 0.04 0.18 0.08 -0.55 8.43 8.19 1icoA9 GLY 16 HA2 -0.06 -0.03 0.34 -0.51 4.01 3.75 1icoA9 GLY 16 HA3 -0.16 0.14 0.49 -0.51 4.01 3.98 1icoA9 CYS 17 H -0.06 0.08 0.03 -0.55 8.50 8.01 1icoA9 CYS 17 HA -0.06 0.19 0.66 -0.75 4.58 4.62 1icoA9 CYS 17 HB2 0.02 -0.07 -0.08 -0.04 2.97 2.79 1icoA9 CYS 17 HB3 -0.02 -0.01 0.12 -0.04 2.97 3.02 1icoA9 PRO 18 HA -0.11 0.09 0.61 -0.51 4.44 4.52 1icoA9 PRO 18 HB2 -0.15 0.09 0.07 -0.04 2.28 2.25 1icoA9 PRO 18 HB3 -0.20 -0.01 0.03 -0.04 2.02 1.80 1icoA9 PRO 18 HG2 -0.32 0.03 -0.07 -0.04 2.03 1.63 1icoA9 PRO 18 HG3 -0.53 0.04 -0.02 -0.04 2.03 1.48 1icoA9 PRO 18 HD2 -0.39 0.07 0.16 -0.04 3.68 3.48 1icoA9 PRO 18 HD3 -0.54 0.19 -0.26 -0.04 3.65 2.99 1icoA9 THR 19 H -0.05 0.07 0.12 -0.55 8.28 7.87 1icoA9 THR 19 HA -0.00 0.12 0.67 -0.75 4.39 4.42 1icoA9 THR 19 HB -0.00 0.06 -0.01 -0.04 4.32 4.33 1icoA9 THR 19 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 1icoA9 VAL 20 H 0.03 0.19 0.14 -0.55 8.24 8.05 1icoA9 VAL 20 HA 0.05 0.12 0.71 -0.75 4.13 4.26 1icoA9 VAL 20 HB 0.11 0.04 -0.01 -0.04 2.12 2.22 1icoA9 VAL 20 HG13 0.22 0.00 -0.24 -0.04 0.97 0.90 1icoA9 VAL 20 HG23 0.08 -0.02 -0.14 -0.04 0.95 0.83 1icoA9 LYS 21 H 0.05 0.06 0.07 -0.55 8.42 8.05 1icoA9 LYS 21 HA 0.02 0.11 0.51 -0.75 4.32 4.20 1icoA9 LYS 21 HB2 0.02 0.06 0.08 -0.04 1.87 1.99 1icoA9 LYS 21 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 1icoA9 LYS 21 HG2 0.02 -0.00 -0.01 -0.04 1.46 1.43 1icoA9 LYS 21 HG3 0.03 -0.05 0.02 -0.04 1.46 1.42 1icoA9 LYS 21 HD2 0.03 -0.13 -0.34 -0.04 1.69 1.21 1icoA9 LYS 21 HD3 0.02 0.23 -0.27 -0.04 1.68 1.62 1icoA9 LYS 21 HE2 0.01 0.04 0.04 -0.04 2.99 3.04 1icoA9 LYS 21 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1icoA9 PRO 22 HA 0.02 0.19 0.26 -0.51 4.44 4.40 1icoA9 PRO 22 HB2 0.01 0.02 0.12 -0.04 2.28 2.39 1icoA9 PRO 22 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1icoA9 PRO 22 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 1icoA9 PRO 22 HG3 0.01 0.03 0.08 -0.04 2.03 2.12 1icoA9 PRO 22 HD2 0.01 0.05 0.16 -0.04 3.68 3.87 1icoA9 PRO 22 HD3 0.01 0.13 0.17 -0.04 3.65 3.92 1icoA9 VAL 24 H 0.03 0.14 0.07 -0.55 8.24 7.93 1icoA9 VAL 24 HA 0.02 0.08 0.34 -0.75 4.13 3.81 1icoA9 VAL 24 HB 0.06 -0.03 0.02 -0.04 2.12 2.13 1icoA9 VAL 24 HG13 0.08 -0.01 -0.18 -0.04 0.97 0.82 1icoA9 VAL 24 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 1icoA9 THR 25 H 0.05 0.23 0.13 -0.55 8.28 8.14 1icoA9 THR 25 HA 0.06 0.11 0.83 -0.75 4.39 4.64 1icoA9 THR 25 HB 0.04 0.09 0.06 -0.04 4.32 4.47 1icoA9 THR 25 HG23 0.03 -0.00 -0.06 -0.04 1.22 1.14 1icoA9 ILE 26 H 0.10 0.12 0.04 -0.55 8.25 7.96 1icoA9 ILE 26 HA 0.16 0.17 0.41 -0.75 4.18 4.17 1icoA9 ILE 26 HB 0.15 -0.02 -0.02 -0.04 1.89 1.96 1icoA9 ILE 26 HG12 0.15 -0.05 -0.16 -0.04 1.49 1.40 1icoA9 ILE 26 HG13 0.26 -0.05 -0.25 -0.04 1.21 1.13 1icoA9 ILE 26 HG23 0.06 0.02 -0.07 -0.04 0.93 0.91 1icoA9 ILE 26 HD13 0.12 0.08 -0.14 -0.04 0.88 0.90 1icoA9 ARG 27 H 0.11 0.02 0.01 -0.55 8.46 8.06 1icoA9 ARG 27 HA 0.05 0.09 0.48 -0.75 4.34 4.21 1icoA9 ARG 27 HB2 0.05 -0.03 0.23 -0.04 1.90 2.10 1icoA9 ARG 27 HB3 0.04 -0.00 -0.05 -0.04 1.80 1.75 1icoA9 ARG 27 HG2 0.03 0.01 0.08 -0.04 1.67 1.75 1icoA9 ARG 27 HG3 0.04 0.14 -0.15 -0.04 1.67 1.66 1icoA9 ARG 27 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.18 1icoA9 ARG 27 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.17 1icoA9 CYS 28 H 0.05 0.24 -0.04 -0.55 8.50 8.20 1icoA9 CYS 28 HA 0.08 0.20 0.49 -0.75 4.58 4.59 1icoA9 CYS 28 HB2 0.04 0.04 0.14 -0.04 2.97 3.14 1icoA9 CYS 28 HB3 0.04 -0.01 -0.00 -0.04 2.97 2.96 1icoA9 GLU 29 H 0.05 0.76 0.17 -0.55 8.60 9.04 1icoA9 GLU 29 HA 0.03 0.07 0.01 -0.75 4.29 3.64 1icoA9 GLU 29 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 1icoA9 GLU 29 HB3 0.02 -0.00 0.04 -0.04 1.99 2.01 1icoA9 GLU 29 HG2 0.03 0.16 0.01 -0.04 2.34 2.50 1icoA9 GLU 29 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30