============================================================================= 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. TRP 13 1.040 242.942 127.735 2.143 -99.200 -91.000 TRP6 13 1.020 242.835 125.558 3.053 -99.200 -91.000 TYR 17 0.840 250.619 135.053 11.504 -99.200 -91.000 TYR 20 0.840 258.566 126.956 5.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xnrV1 GLY 2 HA2 -0.08 0.02 0.14 -0.51 4.01 3.58 1xnrV1 GLY 2 HA3 -0.11 0.01 0.19 -0.51 4.01 3.58 1xnrV1 LYS 3 H -0.20 0.16 0.04 -0.55 8.42 7.87 1xnrV1 LYS 3 HA -0.15 0.04 0.07 -0.75 4.32 3.53 1xnrV1 LYS 3 HB2 -0.64 0.01 0.00 -0.04 1.87 1.20 1xnrV1 LYS 3 HB3 -0.95 0.06 0.11 -0.04 1.79 0.98 1xnrV1 LYS 3 HG2 -0.08 -0.00 0.02 -0.04 1.46 1.36 1xnrV1 LYS 3 HG3 -0.16 -0.06 0.06 -0.04 1.46 1.27 1xnrV1 LYS 3 HD2 -0.26 0.01 0.01 -0.04 1.69 1.40 1xnrV1 LYS 3 HD3 -0.01 0.04 0.02 -0.04 1.68 1.69 1xnrV1 LYS 3 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1xnrV1 LYS 3 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.88 1xnrV1 GLY 4 H -0.22 -0.01 -1.23 -0.55 8.43 6.42 1xnrV1 GLY 4 HA2 -0.35 0.27 0.92 -0.51 4.01 4.35 1xnrV1 GLY 4 HA3 -0.25 -0.04 0.17 -0.51 4.01 3.37 1xnrV1 ASP 5 H -0.11 0.59 0.00 -0.55 8.40 8.33 1xnrV1 ASP 5 HA -0.07 0.07 0.71 -0.75 4.63 4.59 1xnrV1 ASP 5 HB2 -0.08 0.04 0.04 -0.04 2.71 2.66 1xnrV1 ASP 5 HB3 -0.09 0.03 0.08 -0.04 2.70 2.69 1xnrV1 ARG 6 H -0.04 0.22 0.11 -0.55 8.46 8.20 1xnrV1 ARG 6 HA 0.00 0.14 0.18 -0.75 4.34 3.92 1xnrV1 ARG 6 HB2 0.00 -0.00 -0.07 -0.04 1.90 1.79 1xnrV1 ARG 6 HB3 0.02 0.10 0.05 -0.04 1.80 1.93 1xnrV1 ARG 6 HG2 -0.02 0.05 0.14 -0.04 1.67 1.79 1xnrV1 ARG 6 HG3 -0.06 -0.16 0.07 -0.04 1.67 1.48 1xnrV1 ARG 6 HD2 0.02 0.05 0.01 -0.04 3.22 3.25 1xnrV1 ARG 6 HD3 0.00 0.01 0.02 -0.04 3.22 3.22 1xnrV1 ARG 7 H -0.18 0.07 -0.21 -0.55 8.46 7.59 1xnrV1 ARG 7 HA -0.83 0.06 0.34 -0.75 4.34 3.15 1xnrV1 ARG 7 HB2 -0.33 -0.00 0.08 -0.04 1.90 1.60 1xnrV1 ARG 7 HB3 -0.98 0.02 0.15 -0.04 1.80 0.94 1xnrV1 ARG 7 HG2 -0.11 0.01 0.00 -0.04 1.67 1.53 1xnrV1 ARG 7 HG3 -0.15 -0.05 -0.05 -0.04 1.67 1.38 1xnrV1 ARG 7 HD2 -0.03 0.01 0.00 -0.04 3.22 3.16 1xnrV1 ARG 7 HD3 -0.10 -0.02 0.02 -0.04 3.22 3.08 1xnrV1 THR 8 H -0.16 0.85 -0.31 -0.55 8.28 8.12 1xnrV1 THR 8 HA -0.09 0.14 0.76 -0.75 4.39 4.45 1xnrV1 THR 8 HB -0.06 -0.11 -0.07 -0.04 4.32 4.04 1xnrV1 THR 8 HG23 -0.03 -0.04 0.09 -0.04 1.22 1.20 1xnrV1 ARG 9 H 0.03 0.14 0.15 -0.55 8.46 8.23 1xnrV1 ARG 9 HA 0.07 0.31 0.51 -0.75 4.34 4.48 1xnrV1 ARG 9 HB2 0.05 0.07 0.20 -0.04 1.90 2.18 1xnrV1 ARG 9 HB3 0.03 -0.17 0.25 -0.04 1.80 1.86 1xnrV1 ARG 9 HG2 0.03 -0.00 0.05 -0.04 1.67 1.71 1xnrV1 ARG 9 HG3 0.03 -0.02 -0.11 -0.04 1.67 1.53 1xnrV1 ARG 9 HD2 0.05 0.07 0.11 -0.04 3.22 3.42 1xnrV1 ARG 9 HD3 0.05 0.02 0.08 -0.04 3.22 3.33 1xnrV1 ARG 10 H 0.02 0.11 0.01 -0.55 8.46 8.05 1xnrV1 ARG 10 HA 0.05 0.03 0.31 -0.75 4.34 3.98 1xnrV1 ARG 10 HB2 -0.01 0.04 -0.13 -0.04 1.90 1.76 1xnrV1 ARG 10 HB3 0.02 0.00 -0.06 -0.04 1.80 1.73 1xnrV1 ARG 10 HG2 0.03 0.04 0.02 -0.04 1.67 1.72 1xnrV1 ARG 10 HG3 0.01 -0.04 0.06 -0.04 1.67 1.67 1xnrV1 ARG 10 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1xnrV1 ARG 10 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 1xnrV1 GLY 11 H -0.00 -0.05 -0.72 -0.55 8.43 7.11 1xnrV1 GLY 11 HA2 0.02 -0.02 -0.00 -0.51 4.01 3.51 1xnrV1 GLY 11 HA3 -0.01 0.40 0.14 -0.51 4.01 4.04 1xnrV1 LYS 12 H 0.04 0.58 -0.22 -0.55 8.42 8.27 1xnrV1 LYS 12 HA 0.03 0.02 0.41 -0.75 4.32 4.03 1xnrV1 LYS 12 HB2 0.03 0.22 0.09 -0.04 1.87 2.17 1xnrV1 LYS 12 HB3 -0.07 0.21 -0.20 -0.04 1.79 1.69 1xnrV1 LYS 12 HG2 0.08 -0.14 -0.37 -0.04 1.46 0.99 1xnrV1 LYS 12 HG3 0.03 -0.08 -0.34 -0.04 1.46 1.03 1xnrV1 LYS 12 HD2 0.05 -0.07 -0.19 -0.04 1.69 1.44 1xnrV1 LYS 12 HD3 0.07 0.26 0.03 -0.04 1.68 1.99 1xnrV1 LYS 12 HE2 0.10 -0.03 -0.23 -0.04 2.99 2.78 1xnrV1 LYS 12 HE3 0.22 -0.25 -0.21 -0.04 2.99 2.70 1xnrV1 ILE 13 H 0.02 0.36 0.01 -0.55 8.25 8.09 1xnrV1 ILE 13 HA -0.08 0.06 0.36 -0.75 4.18 3.76 1xnrV1 ILE 13 HB 0.07 -0.07 0.15 -0.04 1.89 2.00 1xnrV1 ILE 13 HG12 -0.01 0.03 0.02 -0.04 1.49 1.48 1xnrV1 ILE 13 HG13 0.01 0.23 -0.04 -0.04 1.21 1.37 1xnrV1 ILE 13 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.79 1xnrV1 ILE 13 HD13 0.03 -0.04 -0.08 -0.04 0.88 0.75 1xnrV1 TRP 14 H 0.23 0.51 -0.08 -0.55 7.97 8.09 1xnrV1 TRP 14 HA -0.03 -0.02 0.42 -0.75 4.62 4.23 1xnrV1 TRP 14 HB2 -0.03 -0.12 0.13 -0.04 3.23 3.17 1xnrV1 TRP 14 HB3 -0.03 0.17 0.12 -0.04 3.23 3.45 1xnrV1 TRP 14 HD1 -0.02 -0.06 0.04 -0.04 7.22 7.13 1xnrV1 TRP 14 HE1 -0.01 -0.05 -0.01 -0.04 10.20 10.08 1xnrV1 TRP 14 HE3 -0.02 0.09 -0.05 -0.04 7.59 7.56 1xnrV1 TRP 14 HZ2 -0.01 -0.05 -0.03 -0.04 7.44 7.30 1xnrV1 TRP 14 HZ3 -0.02 -0.03 -0.01 -0.04 7.13 7.03 1xnrV1 TRP 14 HH2 -0.01 -0.05 -0.03 -0.04 7.19 7.06 1xnrV1 ARG 15 H 0.28 0.40 -0.20 -0.55 8.46 8.38 1xnrV1 ARG 15 HA -0.23 -0.02 0.39 -0.75 4.34 3.72 1xnrV1 ARG 15 HB2 0.27 0.16 0.16 -0.04 1.90 2.45 1xnrV1 ARG 15 HB3 0.06 -0.02 0.04 -0.04 1.80 1.84 1xnrV1 ARG 15 HG2 0.02 -0.03 0.07 -0.04 1.67 1.69 1xnrV1 ARG 15 HG3 0.06 -0.04 0.08 -0.04 1.67 1.73 1xnrV1 ARG 15 HD2 0.19 0.02 0.00 -0.04 3.22 3.39 1xnrV1 ARG 15 HD3 0.09 -0.02 -0.03 -0.04 3.22 3.23 1xnrV1 GLY 16 H -0.10 0.25 -1.26 -0.55 8.43 6.77 1xnrV1 GLY 16 HA2 -0.14 0.04 0.35 -0.51 4.01 3.75 1xnrV1 GLY 16 HA3 -0.13 -0.10 0.36 -0.51 4.01 3.63 1xnrV1 THR 17 H -0.16 0.48 -0.10 -0.55 8.28 7.95 1xnrV1 THR 17 HA -0.09 0.14 0.76 -0.75 4.39 4.46 1xnrV1 THR 17 HB 0.03 -0.14 0.18 -0.04 4.32 4.34 1xnrV1 THR 17 HG23 -0.01 0.08 -0.21 -0.04 1.22 1.04 1xnrV1 TYR 18 H 0.11 0.23 0.20 -0.55 8.29 8.28 1xnrV1 TYR 18 HA 0.04 0.25 0.80 -0.75 4.56 4.90 1xnrV1 TYR 18 HB2 0.02 -0.08 0.01 -0.04 3.06 2.96 1xnrV1 TYR 18 HB3 0.02 -0.00 0.16 -0.04 2.98 3.12 1xnrV1 TYR 18 HD2 0.02 0.07 -0.23 -0.04 7.15 6.96 1xnrV1 TYR 18 HE2 0.01 -0.00 -0.14 -0.04 6.85 6.68 1xnrV1 GLY 19 H 0.19 0.76 0.08 -0.55 8.43 8.92 1xnrV1 GLY 19 HA2 0.08 0.07 0.28 -0.51 4.01 3.93 1xnrV1 GLY 19 HA3 0.11 0.08 0.46 -0.51 4.01 4.15 1xnrV1 LYS 20 H 0.02 0.20 0.09 -0.55 8.42 8.18 1xnrV1 LYS 20 HA -0.09 0.09 0.35 -0.75 4.32 3.91 1xnrV1 LYS 20 HB2 -0.11 0.01 0.12 -0.04 1.87 1.84 1xnrV1 LYS 20 HB3 -0.37 0.00 0.04 -0.04 1.79 1.42 1xnrV1 LYS 20 HG2 -0.57 0.03 -0.13 -0.04 1.46 0.75 1xnrV1 LYS 20 HG3 -0.20 0.01 0.09 -0.04 1.46 1.31 1xnrV1 LYS 20 HD2 -0.15 0.01 0.00 -0.04 1.69 1.51 1xnrV1 LYS 20 HD3 -0.11 -0.01 0.02 -0.04 1.68 1.53 1xnrV1 LYS 20 HE2 -0.16 -0.01 -0.02 -0.04 2.99 2.75 1xnrV1 LYS 20 HE3 -0.39 0.01 -0.05 -0.04 2.99 2.53 1xnrV1 TYR 21 H 0.15 0.05 -0.44 -0.55 8.29 7.50 1xnrV1 TYR 21 HA 0.03 0.19 0.64 -0.75 4.56 4.66 1xnrV1 TYR 21 HB2 0.02 0.09 -0.12 -0.04 3.06 3.02 1xnrV1 TYR 21 HB3 0.02 -0.05 -0.17 -0.04 2.98 2.74 1xnrV1 TYR 21 HD2 0.02 -0.01 -0.11 -0.04 7.15 7.01 1xnrV1 TYR 21 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.78 1xnrV1 ARG 22 H 0.09 0.52 -0.64 -0.55 8.46 7.88 1xnrV1 ARG 22 HA 0.11 0.07 0.39 -0.75 4.34 4.15 1xnrV1 ARG 22 HB2 0.09 0.23 -0.04 -0.04 1.90 2.14 1xnrV1 ARG 22 HB3 0.09 -0.12 0.05 -0.04 1.80 1.78 1xnrV1 ARG 22 HG2 0.20 0.07 -0.09 -0.04 1.67 1.81 1xnrV1 ARG 22 HG3 0.07 -0.05 0.08 -0.04 1.67 1.73 1xnrV1 ARG 22 HD2 -0.10 -0.08 -0.01 -0.04 3.22 2.99 1xnrV1 ARG 22 HD3 -0.36 0.18 0.13 -0.04 3.22 3.14 1xnrV1 PRO 23 HA 0.07 0.07 0.67 -0.51 4.44 4.74 1xnrV1 PRO 23 HB2 0.01 -0.09 0.01 -0.04 2.28 2.17 1xnrV1 PRO 23 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1xnrV1 PRO 23 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 1xnrV1 PRO 23 HG3 0.01 0.15 0.00 -0.04 2.03 2.15 1xnrV1 PRO 23 HD2 0.05 0.06 0.16 -0.04 3.68 3.91 1xnrV1 PRO 23 HD3 0.05 0.16 0.00 -0.04 3.65 3.82 1xnrV1 ARG 24 H -0.13 0.14 0.09 -0.55 8.46 8.01 1xnrV1 ARG 24 HA -0.17 0.13 0.39 -0.75 4.34 3.94 1xnrV1 ARG 24 HB2 -0.19 0.03 0.08 -0.04 1.90 1.78 1xnrV1 ARG 24 HB3 -0.23 0.01 0.18 -0.04 1.80 1.72 1xnrV1 ARG 24 HG2 -0.52 0.01 0.02 -0.04 1.67 1.14 1xnrV1 ARG 24 HG3 -1.47 0.05 -0.03 -0.04 1.67 0.18 1xnrV1 ARG 24 HD2 -0.28 -0.13 0.10 -0.04 3.22 2.88 1xnrV1 ARG 24 HD3 -0.21 0.02 0.04 -0.04 3.22 3.02 1xnrV1 LYS 25 H 0.00 0.05 -1.09 -0.55 8.42 6.83 1xnrV1 LYS 25 HA 0.01 0.04 0.08 -0.75 4.32 3.69 1xnrV1 LYS 25 HB2 -0.00 0.24 0.05 -0.04 1.87 2.13 1xnrV1 LYS 25 HB3 0.01 -0.03 0.05 -0.04 1.79 1.77 1xnrV1 LYS 25 HG2 0.03 -0.01 -0.05 -0.04 1.46 1.39 1xnrV1 LYS 25 HG3 0.05 0.06 -0.29 -0.04 1.46 1.23 1xnrV1 LYS 25 HD2 0.05 -0.00 -0.06 -0.04 1.69 1.64 1xnrV1 LYS 25 HD3 0.03 0.03 -0.08 -0.04 1.68 1.61 1xnrV1 LYS 25 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.94 1xnrV1 LYS 25 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94