============================================================================= 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 -6.295 71.096 74.269 -99.200 -91.000 TRP6 13 1.020 -6.757 73.284 75.040 -99.200 -91.000 TYR 17 0.840 -11.560 62.653 83.695 -99.200 -91.000 TYR 20 0.840 -21.246 67.225 76.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zm6V1 GLY 2 HA2 -0.07 -0.02 0.18 -0.51 4.01 3.58 2zm6V1 GLY 2 HA3 -0.06 0.01 0.16 -0.51 4.01 3.61 2zm6V1 LYS 3 H -0.20 0.26 0.08 -0.55 8.42 8.01 2zm6V1 LYS 3 HA -0.15 0.10 0.36 -0.75 4.32 3.88 2zm6V1 LYS 3 HB2 -0.56 0.00 0.05 -0.04 1.87 1.33 2zm6V1 LYS 3 HB3 -1.17 0.05 0.01 -0.04 1.79 0.64 2zm6V1 LYS 3 HG2 -0.15 0.02 -0.06 -0.04 1.46 1.23 2zm6V1 LYS 3 HG3 -0.17 -0.05 -0.06 -0.04 1.46 1.14 2zm6V1 LYS 3 HD2 -0.28 0.00 -0.00 -0.04 1.69 1.37 2zm6V1 LYS 3 HD3 -0.26 0.04 -0.02 -0.04 1.68 1.39 2zm6V1 LYS 3 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.91 2zm6V1 LYS 3 HE3 -0.08 -0.01 -0.02 -0.04 2.99 2.84 2zm6V1 GLY 4 H -0.22 0.07 -0.14 -0.55 8.43 7.59 2zm6V1 GLY 4 HA2 -0.20 0.23 0.64 -0.51 4.01 4.16 2zm6V1 GLY 4 HA3 -0.18 0.02 0.25 -0.51 4.01 3.59 2zm6V1 ASP 5 H -0.10 0.03 -0.44 -0.55 8.40 7.34 2zm6V1 ASP 5 HA -0.06 0.09 0.36 -0.75 4.63 4.27 2zm6V1 ASP 5 HB2 -0.07 0.00 0.06 -0.04 2.71 2.66 2zm6V1 ASP 5 HB3 -0.07 0.03 0.17 -0.04 2.70 2.79 2zm6V1 ARG 6 H -0.02 0.48 0.26 -0.55 8.46 8.63 2zm6V1 ARG 6 HA 0.03 0.19 0.11 -0.75 4.34 3.92 2zm6V1 ARG 6 HB2 0.04 0.00 0.15 -0.04 1.90 2.06 2zm6V1 ARG 6 HB3 0.06 0.10 0.13 -0.04 1.80 2.04 2zm6V1 ARG 6 HG2 -0.00 0.00 0.06 -0.04 1.67 1.70 2zm6V1 ARG 6 HG3 -0.01 -0.03 -0.18 -0.04 1.67 1.41 2zm6V1 ARG 6 HD2 0.03 0.01 0.04 -0.04 3.22 3.26 2zm6V1 ARG 6 HD3 0.03 0.02 0.04 -0.04 3.22 3.28 2zm6V1 ARG 7 H -0.14 0.09 -1.14 -0.55 8.46 6.72 2zm6V1 ARG 7 HA -0.41 0.17 0.69 -0.75 4.34 4.04 2zm6V1 ARG 7 HB2 -0.86 -0.01 0.11 -0.04 1.90 1.11 2zm6V1 ARG 7 HB3 -0.23 0.02 -0.15 -0.04 1.80 1.40 2zm6V1 ARG 7 HG2 -0.17 -0.05 -0.11 -0.04 1.67 1.29 2zm6V1 ARG 7 HG3 -0.32 0.01 -0.11 -0.04 1.67 1.21 2zm6V1 ARG 7 HD2 -0.10 -0.01 -0.03 -0.04 3.22 3.04 2zm6V1 ARG 7 HD3 -0.20 0.01 0.00 -0.04 3.22 2.99 2zm6V1 THR 8 H -0.11 0.40 0.06 -0.55 8.28 8.07 2zm6V1 THR 8 HA -0.08 0.27 0.91 -0.75 4.39 4.74 2zm6V1 THR 8 HB -0.01 -0.17 0.19 -0.04 4.32 4.29 2zm6V1 THR 8 HG23 -0.08 0.01 -0.07 -0.04 1.22 1.04 2zm6V1 ARG 9 H 0.04 0.16 0.11 -0.55 8.46 8.22 2zm6V1 ARG 9 HA 0.09 0.20 0.33 -0.75 4.34 4.21 2zm6V1 ARG 9 HB2 0.06 0.08 0.17 -0.04 1.90 2.17 2zm6V1 ARG 9 HB3 0.04 -0.22 0.24 -0.04 1.80 1.83 2zm6V1 ARG 9 HG2 0.05 0.01 0.04 -0.04 1.67 1.73 2zm6V1 ARG 9 HG3 0.06 0.00 -0.10 -0.04 1.67 1.59 2zm6V1 ARG 9 HD2 0.08 0.03 0.04 -0.04 3.22 3.34 2zm6V1 ARG 9 HD3 0.06 0.04 0.06 -0.04 3.22 3.34 2zm6V1 ARG 10 H 0.03 0.13 0.03 -0.55 8.46 8.10 2zm6V1 ARG 10 HA 0.07 0.07 0.23 -0.75 4.34 3.96 2zm6V1 ARG 10 HB2 0.01 0.03 0.01 -0.04 1.90 1.90 2zm6V1 ARG 10 HB3 0.04 0.04 -0.04 -0.04 1.80 1.79 2zm6V1 ARG 10 HG2 0.04 0.04 0.02 -0.04 1.67 1.73 2zm6V1 ARG 10 HG3 0.03 -0.07 0.08 -0.04 1.67 1.67 2zm6V1 ARG 10 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 2zm6V1 ARG 10 HD3 0.01 0.03 -0.03 -0.04 3.22 3.20 2zm6V1 GLY 11 H 0.02 -0.10 -0.63 -0.55 8.43 7.18 2zm6V1 GLY 11 HA2 0.05 0.06 -0.06 -0.51 4.01 3.55 2zm6V1 GLY 11 HA3 0.01 0.15 0.14 -0.51 4.01 3.80 2zm6V1 LYS 12 H 0.07 0.59 -0.37 -0.55 8.42 8.16 2zm6V1 LYS 12 HA 0.06 0.04 0.68 -0.75 4.32 4.34 2zm6V1 LYS 12 HB2 0.09 0.16 0.08 -0.04 1.87 2.16 2zm6V1 LYS 12 HB3 0.04 0.12 -0.12 -0.04 1.79 1.79 2zm6V1 LYS 12 HG2 0.12 -0.14 -0.27 -0.04 1.46 1.13 2zm6V1 LYS 12 HG3 0.04 -0.05 -0.24 -0.04 1.46 1.17 2zm6V1 LYS 12 HD2 0.05 -0.01 -0.35 -0.04 1.69 1.34 2zm6V1 LYS 12 HD3 0.11 0.04 -0.24 -0.04 1.68 1.55 2zm6V1 LYS 12 HE2 0.10 0.21 0.04 -0.04 2.99 3.30 2zm6V1 LYS 12 HE3 0.22 -0.28 -0.17 -0.04 2.99 2.72 2zm6V1 ILE 13 H 0.08 0.41 0.07 -0.55 8.25 8.26 2zm6V1 ILE 13 HA 0.00 0.04 0.31 -0.75 4.18 3.78 2zm6V1 ILE 13 HB 0.10 -0.01 0.08 -0.04 1.89 2.01 2zm6V1 ILE 13 HG12 0.07 0.01 -0.01 -0.04 1.49 1.52 2zm6V1 ILE 13 HG13 0.07 0.21 -0.05 -0.04 1.21 1.40 2zm6V1 ILE 13 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.87 2zm6V1 ILE 13 HD13 0.06 -0.05 -0.15 -0.04 0.88 0.70 2zm6V1 TRP 14 H 0.24 0.64 -0.41 -0.55 7.97 7.89 2zm6V1 TRP 14 HA -0.02 0.00 0.43 -0.75 4.62 4.27 2zm6V1 TRP 14 HB2 -0.02 -0.09 -0.01 -0.04 3.23 3.07 2zm6V1 TRP 14 HB3 -0.03 0.12 0.07 -0.04 3.23 3.36 2zm6V1 TRP 14 HD1 -0.01 -0.03 -0.01 -0.04 7.22 7.12 2zm6V1 TRP 14 HE1 -0.01 -0.04 -0.03 -0.04 10.20 10.08 2zm6V1 TRP 14 HE3 -0.02 0.12 0.03 -0.04 7.59 7.67 2zm6V1 TRP 14 HZ2 -0.01 -0.04 -0.04 -0.04 7.44 7.31 2zm6V1 TRP 14 HZ3 -0.02 -0.02 -0.01 -0.04 7.13 7.04 2zm6V1 TRP 14 HH2 -0.01 -0.04 -0.03 -0.04 7.19 7.07 2zm6V1 ARG 15 H 0.20 0.28 -0.02 -0.55 8.46 8.36 2zm6V1 ARG 15 HA -0.42 -0.00 0.25 -0.75 4.34 3.41 2zm6V1 ARG 15 HB2 0.03 0.05 0.22 -0.04 1.90 2.16 2zm6V1 ARG 15 HB3 -0.06 -0.06 0.15 -0.04 1.80 1.79 2zm6V1 ARG 15 HG2 0.02 -0.05 0.08 -0.04 1.67 1.67 2zm6V1 ARG 15 HG3 0.47 0.05 0.11 -0.04 1.67 2.26 2zm6V1 ARG 15 HD2 0.14 0.09 0.10 -0.04 3.22 3.51 2zm6V1 ARG 15 HD3 0.07 -0.06 0.07 -0.04 3.22 3.27 2zm6V1 GLY 16 H -0.11 0.38 -0.85 -0.55 8.43 7.30 2zm6V1 GLY 16 HA2 -0.21 0.00 0.26 -0.51 4.01 3.56 2zm6V1 GLY 16 HA3 -0.20 -0.02 0.43 -0.51 4.01 3.71 2zm6V1 THR 17 H -0.14 0.04 -0.44 -0.55 8.28 7.19 2zm6V1 THR 17 HA -0.20 0.11 0.65 -0.75 4.39 4.19 2zm6V1 THR 17 HB -0.02 0.01 0.13 -0.04 4.32 4.40 2zm6V1 THR 17 HG23 -0.06 0.03 -0.03 -0.04 1.22 1.11 2zm6V1 TYR 18 H 0.04 0.15 0.19 -0.55 8.29 8.12 2zm6V1 TYR 18 HA 0.04 0.20 0.76 -0.75 4.56 4.81 2zm6V1 TYR 18 HB2 0.01 -0.07 0.05 -0.04 3.06 3.01 2zm6V1 TYR 18 HB3 0.02 0.04 0.08 -0.04 2.98 3.07 2zm6V1 TYR 18 HD2 0.01 -0.02 -0.08 -0.04 7.15 7.02 2zm6V1 TYR 18 HE2 0.01 -0.04 -0.08 -0.04 6.85 6.70 2zm6V1 GLY 19 H 0.19 0.83 0.34 -0.55 8.43 9.24 2zm6V1 GLY 19 HA2 0.09 0.08 0.34 -0.51 4.01 4.02 2zm6V1 GLY 19 HA3 0.14 0.05 0.44 -0.51 4.01 4.13 2zm6V1 LYS 20 H 0.04 0.19 0.12 -0.55 8.42 8.21 2zm6V1 LYS 20 HA -0.11 0.07 0.21 -0.75 4.32 3.72 2zm6V1 LYS 20 HB2 -0.13 -0.01 0.12 -0.04 1.87 1.81 2zm6V1 LYS 20 HB3 -0.56 0.02 0.03 -0.04 1.79 1.23 2zm6V1 LYS 20 HG2 -0.44 0.03 0.03 -0.04 1.46 1.03 2zm6V1 LYS 20 HG3 -0.18 -0.01 0.08 -0.04 1.46 1.31 2zm6V1 LYS 20 HD2 -0.13 -0.00 0.01 -0.04 1.69 1.53 2zm6V1 LYS 20 HD3 -0.11 -0.01 0.02 -0.04 1.68 1.54 2zm6V1 LYS 20 HE2 -0.23 0.00 -0.02 -0.04 2.99 2.70 2zm6V1 LYS 20 HE3 -0.36 0.01 -0.03 -0.04 2.99 2.57 2zm6V1 TYR 21 H 0.18 -0.04 -0.73 -0.55 8.29 7.15 2zm6V1 TYR 21 HA 0.03 0.20 0.73 -0.75 4.56 4.77 2zm6V1 TYR 21 HB2 0.04 0.05 -0.26 -0.04 3.06 2.85 2zm6V1 TYR 21 HB3 0.03 -0.08 -0.28 -0.04 2.98 2.62 2zm6V1 TYR 21 HD2 0.03 -0.05 -0.07 -0.04 7.15 7.02 2zm6V1 TYR 21 HE2 0.02 -0.03 -0.01 -0.04 6.85 6.79 2zm6V1 ARG 22 H 0.15 0.18 -0.12 -0.55 8.46 8.12 2zm6V1 ARG 22 HA 0.11 0.15 0.79 -0.75 4.34 4.63 2zm6V1 ARG 22 HB2 0.15 -0.01 -0.07 -0.04 1.90 1.92 2zm6V1 ARG 22 HB3 0.22 -0.07 0.14 -0.04 1.80 2.05 2zm6V1 ARG 22 HG2 0.27 0.14 -0.13 -0.04 1.67 1.91 2zm6V1 ARG 22 HG3 0.15 -0.05 0.03 -0.04 1.67 1.76 2zm6V1 ARG 22 HD2 0.10 -0.07 -0.08 -0.04 3.22 3.13 2zm6V1 ARG 22 HD3 0.23 0.12 -0.07 -0.04 3.22 3.45 2zm6V1 PRO 23 HA -0.01 0.20 0.80 -0.51 4.44 4.92 2zm6V1 PRO 23 HB2 -0.03 -0.13 0.09 -0.04 2.28 2.16 2zm6V1 PRO 23 HB3 -0.02 0.09 -0.02 -0.04 2.02 2.03 2zm6V1 PRO 23 HG2 -0.01 -0.02 -0.02 -0.04 2.03 1.95 2zm6V1 PRO 23 HG3 -0.01 0.15 -0.16 -0.04 2.03 1.98 2zm6V1 PRO 23 HD2 0.02 0.06 0.11 -0.04 3.68 3.83 2zm6V1 PRO 23 HD3 0.05 0.23 0.11 -0.04 3.65 4.00 2zm6V1 ARG 24 H -0.09 0.14 0.08 -0.55 8.46 8.04 2zm6V1 ARG 24 HA -0.22 0.26 0.88 -0.75 4.34 4.51 2zm6V1 ARG 24 HB2 -0.12 0.01 0.09 -0.04 1.90 1.84 2zm6V1 ARG 24 HB3 -0.16 0.02 0.18 -0.04 1.80 1.80 2zm6V1 ARG 24 HG2 -0.29 -0.09 -0.20 -0.04 1.67 1.05 2zm6V1 ARG 24 HG3 -0.18 -0.00 -0.02 -0.04 1.67 1.43 2zm6V1 ARG 24 HD2 -0.36 -0.01 -0.00 -0.04 3.22 2.81 2zm6V1 ARG 24 HD3 -0.94 0.10 -0.12 -0.04 3.22 2.22 2zm6V1 LYS 25 H -0.05 0.02 -0.32 -0.55 8.42 7.52 2zm6V1 LYS 25 HA -0.03 0.05 0.11 -0.75 4.32 3.70 2zm6V1 LYS 25 HB2 -0.04 0.37 0.27 -0.04 1.87 2.42 2zm6V1 LYS 25 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.81 2zm6V1 LYS 25 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2zm6V1 LYS 25 HG3 -0.03 0.01 -0.20 -0.04 1.46 1.20 2zm6V1 LYS 25 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.63 2zm6V1 LYS 25 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2zm6V1 LYS 25 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2zm6V1 LYS 25 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.91