============================================================================= 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 5 0.840 1.403 1.353 3.980 -99.200 -91.000 HIS 10 0.900 -6.769 -4.823 -3.824 -99.200 -91.000 PHE 25 1.000 1.877 -10.329 2.352 -99.200 -91.000 TYR 27 0.840 6.948 -0.536 -2.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwpA6 GLY 1 HA2 0.06 -0.02 0.15 -0.51 4.01 3.68 2gwpA6 GLY 1 HA3 0.02 -0.10 0.10 -0.51 4.01 3.52 2gwpA6 LEU 2 H -0.02 0.09 0.06 -0.55 8.37 7.96 2gwpA6 LEU 2 HA 0.00 0.12 0.44 -0.75 4.35 4.16 2gwpA6 LEU 2 HB2 -0.04 -0.06 0.10 -0.04 1.64 1.61 2gwpA6 LEU 2 HB3 -0.02 0.04 0.00 -0.04 1.64 1.63 2gwpA6 LEU 2 HG -0.00 0.03 0.03 -0.04 1.64 1.66 2gwpA6 LEU 2 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.90 2gwpA6 LEU 2 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 2gwpA6 LEU 3 H -0.08 -0.01 -0.17 -0.55 8.37 7.57 2gwpA6 LEU 3 HA -0.02 0.21 0.44 -0.75 4.35 4.22 2gwpA6 LEU 3 HB2 -0.03 0.09 -0.23 -0.04 1.64 1.43 2gwpA6 LEU 3 HB3 -0.07 -0.03 0.04 -0.04 1.64 1.53 2gwpA6 LEU 3 HG -0.03 -0.04 0.11 -0.04 1.64 1.64 2gwpA6 LEU 3 HD13 0.02 0.02 0.05 -0.04 0.93 0.98 2gwpA6 LEU 3 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2gwpA6 CYS 4 H -0.11 0.18 -0.18 -0.55 8.50 7.84 2gwpA6 CYS 4 HA -0.46 0.13 0.69 -0.75 4.58 4.19 2gwpA6 CYS 4 HB2 -0.82 0.09 -0.08 -0.04 2.97 2.12 2gwpA6 CYS 4 HB3 -1.09 -0.00 -0.36 -0.04 2.97 1.47 2gwpA6 TYR 5 H -0.56 0.67 0.39 -0.55 8.29 8.24 2gwpA6 TYR 5 HA 0.11 0.22 0.95 -0.75 4.56 5.08 2gwpA6 TYR 5 HB2 0.05 -0.00 0.13 -0.04 3.06 3.20 2gwpA6 TYR 5 HB3 0.03 0.05 -0.04 -0.04 2.98 2.97 2gwpA6 TYR 5 HD2 0.01 -0.00 -0.22 -0.04 7.15 6.89 2gwpA6 TYR 5 HE2 -0.01 -0.09 -0.04 -0.04 6.85 6.67 2gwpA6 CYS 6 H 0.29 0.15 0.17 -0.55 8.50 8.55 2gwpA6 CYS 6 HA 0.32 0.28 0.81 -0.75 4.58 5.24 2gwpA6 CYS 6 HB2 0.22 0.04 -0.01 -0.04 2.97 3.18 2gwpA6 CYS 6 HB3 0.19 -0.00 0.08 -0.04 2.97 3.20 2gwpA6 ARG 7 H 0.23 0.57 0.26 -0.55 8.46 8.96 2gwpA6 ARG 7 HA 0.03 0.08 0.72 -0.75 4.34 4.42 2gwpA6 ARG 7 HB2 0.04 0.02 -0.29 -0.04 1.90 1.62 2gwpA6 ARG 7 HB3 0.11 -0.06 -0.07 -0.04 1.80 1.74 2gwpA6 ARG 7 HG2 -0.03 0.23 -0.08 -0.04 1.67 1.75 2gwpA6 ARG 7 HG3 -0.08 -0.05 0.09 -0.04 1.67 1.59 2gwpA6 ARG 7 HD2 -0.05 -0.09 -0.06 -0.04 3.22 2.98 2gwpA6 ARG 7 HD3 0.07 -0.07 -0.04 -0.04 3.22 3.15 2gwpA6 LYS 8 H -0.26 0.14 0.15 -0.55 8.42 7.90 2gwpA6 LYS 8 HA -0.64 0.12 0.80 -0.75 4.32 3.84 2gwpA6 LYS 8 HB2 -0.91 0.11 0.11 -0.04 1.87 1.14 2gwpA6 LYS 8 HB3 -1.93 -0.05 0.07 -0.04 1.79 -0.15 2gwpA6 LYS 8 HG2 -0.26 0.02 -0.14 -0.04 1.46 1.04 2gwpA6 LYS 8 HG3 -0.30 0.01 -0.00 -0.04 1.46 1.13 2gwpA6 LYS 8 HD2 -0.18 0.01 0.06 -0.04 1.69 1.54 2gwpA6 LYS 8 HD3 -0.20 -0.09 0.18 -0.04 1.68 1.53 2gwpA6 LYS 8 HE2 -0.07 0.01 0.04 -0.04 2.99 2.93 2gwpA6 LYS 8 HE3 -0.10 0.00 0.03 -0.04 2.99 2.88 2gwpA6 GLY 9 H -0.23 0.73 0.31 -0.55 8.43 8.69 2gwpA6 GLY 9 HA2 -0.16 -0.01 0.45 -0.51 4.01 3.77 2gwpA6 GLY 9 HA3 -0.13 0.11 0.62 -0.51 4.01 4.10 2gwpA6 HIS 10 H 0.01 0.60 -0.21 -0.55 8.41 8.26 2gwpA6 HIS 10 HA 0.00 0.00 0.35 -0.75 4.63 4.23 2gwpA6 HIS 10 HB2 -0.02 -0.04 -0.27 -0.04 3.26 2.89 2gwpA6 HIS 10 HB3 -0.00 0.09 -0.04 -0.04 3.20 3.20 2gwpA6 HIS 10 HD2 -0.01 -0.02 -0.04 -0.04 6.97 6.85 2gwpA6 HIS 10 HE1 0.01 -0.03 0.02 -0.04 7.75 7.70 2gwpA6 CYS 11 H 0.03 0.07 0.03 -0.55 8.50 8.08 2gwpA6 CYS 11 HA 0.11 0.10 0.31 -0.75 4.58 4.35 2gwpA6 CYS 11 HB2 -0.03 0.07 -0.09 -0.04 2.97 2.88 2gwpA6 CYS 11 HB3 0.02 -0.09 -0.04 -0.04 2.97 2.82 2gwpA6 LYS 12 H 0.14 0.05 0.04 -0.55 8.42 8.09 2gwpA6 LYS 12 HA 0.05 0.16 0.41 -0.75 4.32 4.19 2gwpA6 LYS 12 HB2 0.20 0.05 0.08 -0.04 1.87 2.16 2gwpA6 LYS 12 HB3 0.11 -0.09 -0.03 -0.04 1.79 1.74 2gwpA6 LYS 12 HG2 0.04 0.01 0.10 -0.04 1.46 1.57 2gwpA6 LYS 12 HG3 0.08 0.04 0.02 -0.04 1.46 1.56 2gwpA6 LYS 12 HD2 0.03 0.08 -0.02 -0.04 1.69 1.73 2gwpA6 LYS 12 HD3 0.03 0.04 0.02 -0.04 1.68 1.74 2gwpA6 LYS 12 HE2 0.05 -0.12 -0.18 -0.04 2.99 2.69 2gwpA6 LYS 12 HE3 0.03 0.09 -0.05 -0.04 2.99 3.02 2gwpA6 ARG 13 H 0.02 0.14 0.11 -0.55 8.46 8.18 2gwpA6 ARG 13 HA 0.00 0.04 0.39 -0.75 4.34 4.02 2gwpA6 ARG 13 HB2 0.01 0.03 0.14 -0.04 1.90 2.04 2gwpA6 ARG 13 HB3 0.01 -0.01 0.17 -0.04 1.80 1.93 2gwpA6 ARG 13 HG2 0.00 0.01 -0.00 -0.04 1.67 1.64 2gwpA6 ARG 13 HG3 -0.00 0.04 -0.21 -0.04 1.67 1.46 2gwpA6 ARG 13 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 2gwpA6 ARG 13 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.18 2gwpA6 GLY 14 H -0.02 0.15 0.25 -0.55 8.43 8.26 2gwpA6 GLY 14 HA2 -0.02 0.03 0.36 -0.51 4.01 3.87 2gwpA6 GLY 14 HA3 -0.01 0.09 0.59 -0.51 4.01 4.16 2gwpA6 ASP 15 H -0.02 0.49 -0.11 -0.55 8.40 8.22 2gwpA6 ASP 15 HA -0.04 -0.00 0.43 -0.75 4.63 4.27 2gwpA6 ASP 15 HB2 -0.00 0.07 -0.01 -0.04 2.71 2.73 2gwpA6 ASP 15 HB3 -0.06 -0.06 -0.07 -0.04 2.70 2.47 2gwpA6 ARG 16 H -0.10 0.53 0.12 -0.55 8.46 8.46 2gwpA6 ARG 16 HA -0.06 0.18 0.95 -0.75 4.34 4.66 2gwpA6 ARG 16 HB2 -0.10 -0.08 0.21 -0.04 1.90 1.88 2gwpA6 ARG 16 HB3 -0.06 0.05 0.05 -0.04 1.80 1.80 2gwpA6 ARG 16 HG2 -0.05 0.09 -0.16 -0.04 1.67 1.50 2gwpA6 ARG 16 HG3 -0.07 0.00 -0.20 -0.04 1.67 1.36 2gwpA6 ARG 16 HD2 -0.07 -0.05 -0.04 -0.04 3.22 3.02 2gwpA6 ARG 16 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.10 2gwpA6 VAL 17 H -0.05 0.19 0.03 -0.55 8.24 7.85 2gwpA6 VAL 17 HA -0.05 -0.01 0.56 -0.75 4.13 3.87 2gwpA6 VAL 17 HB -0.03 -0.06 0.05 -0.04 2.12 2.03 2gwpA6 VAL 17 HG13 -0.03 0.02 0.03 -0.04 0.97 0.95 2gwpA6 VAL 17 HG23 0.03 -0.01 -0.04 -0.04 0.95 0.88 2gwpA6 ARG 18 H -0.02 0.62 0.56 -0.55 8.46 9.07 2gwpA6 ARG 18 HA 0.01 0.19 1.00 -0.75 4.34 4.78 2gwpA6 ARG 18 HB2 -0.13 0.03 0.04 -0.04 1.90 1.80 2gwpA6 ARG 18 HB3 0.13 -0.00 -0.02 -0.04 1.80 1.86 2gwpA6 ARG 18 HG2 -0.08 0.07 -0.19 -0.04 1.67 1.43 2gwpA6 ARG 18 HG3 -0.11 -0.08 -0.04 -0.04 1.67 1.40 2gwpA6 ARG 18 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 2gwpA6 ARG 18 HD3 0.04 0.00 0.02 -0.04 3.22 3.24 2gwpA6 GLY 19 H 0.12 0.43 0.39 -0.55 8.43 8.83 2gwpA6 GLY 19 HA2 0.08 0.08 0.38 -0.51 4.01 4.04 2gwpA6 GLY 19 HA3 0.12 0.11 0.45 -0.51 4.01 4.18 2gwpA6 THR 20 H 0.07 0.19 0.19 -0.55 8.28 8.18 2gwpA6 THR 20 HA 0.12 0.09 0.95 -0.75 4.39 4.79 2gwpA6 THR 20 HB 0.07 0.04 0.04 -0.04 4.32 4.43 2gwpA6 THR 20 HG23 0.06 -0.00 -0.01 -0.04 1.22 1.23 2gwpA6 CYS 21 H 0.15 0.69 0.28 -0.55 8.50 9.07 2gwpA6 CYS 21 HA 0.02 0.23 0.77 -0.75 4.58 4.85 2gwpA6 CYS 21 HB2 0.23 0.03 -0.54 -0.04 2.97 2.65 2gwpA6 CYS 21 HB3 0.26 -0.14 -0.46 -0.04 2.97 2.59 2gwpA6 GLY 22 H 0.16 0.35 0.20 -0.55 8.43 8.59 2gwpA6 GLY 22 HA2 -0.00 0.15 0.37 -0.51 4.01 4.02 2gwpA6 GLY 22 HA3 -0.09 0.06 0.31 -0.51 4.01 3.79 2gwpA6 ILE 23 H -0.02 0.20 0.09 -0.55 8.25 7.96 2gwpA6 ILE 23 HA 0.08 0.05 0.47 -0.75 4.18 4.03 2gwpA6 ILE 23 HB 0.08 0.05 0.08 -0.04 1.89 2.06 2gwpA6 ILE 23 HG12 -0.05 -0.03 0.14 -0.04 1.49 1.51 2gwpA6 ILE 23 HG13 0.09 0.01 0.15 -0.04 1.21 1.42 2gwpA6 ILE 23 HG23 0.02 0.02 0.06 -0.04 0.93 0.98 2gwpA6 ILE 23 HD13 0.01 0.02 0.04 -0.04 0.88 0.91 2gwpA6 ARG 24 H 0.12 0.26 0.41 -0.55 8.46 8.70 2gwpA6 ARG 24 HA 0.06 0.05 0.35 -0.75 4.34 4.04 2gwpA6 ARG 24 HB2 0.09 0.27 0.29 -0.04 1.90 2.51 2gwpA6 ARG 24 HB3 -0.04 -0.06 0.28 -0.04 1.80 1.93 2gwpA6 ARG 24 HG2 0.02 0.02 0.03 -0.04 1.67 1.70 2gwpA6 ARG 24 HG3 0.06 -0.08 -0.30 -0.04 1.67 1.31 2gwpA6 ARG 24 HD2 0.03 0.04 -0.02 -0.04 3.22 3.23 2gwpA6 ARG 24 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.19 2gwpA6 PHE 25 H 0.29 0.49 -0.18 -0.55 8.34 8.39 2gwpA6 PHE 25 HA 0.05 0.22 0.87 -0.75 4.62 5.00 2gwpA6 PHE 25 HB2 0.04 -0.17 -0.19 -0.04 3.15 2.79 2gwpA6 PHE 25 HB3 0.06 0.04 -0.24 -0.04 3.06 2.87 2gwpA6 PHE 25 HD2 0.03 0.01 -0.59 -0.04 7.28 6.69 2gwpA6 PHE 25 HE2 0.01 0.06 -0.07 -0.04 7.38 7.34 2gwpA6 PHE 25 HZ 0.00 0.02 -0.05 -0.04 7.32 7.25 2gwpA6 LEU 26 H 0.14 0.91 0.24 -0.55 8.37 9.11 2gwpA6 LEU 26 HA 0.16 0.07 1.12 -0.75 4.35 4.95 2gwpA6 LEU 26 HB2 0.13 0.05 -0.08 -0.04 1.64 1.69 2gwpA6 LEU 26 HB3 0.12 0.04 -0.06 -0.04 1.64 1.70 2gwpA6 LEU 26 HG 0.12 -0.05 -0.34 -0.04 1.64 1.34 2gwpA6 LEU 26 HD13 0.21 -0.01 -0.08 -0.04 0.93 1.01 2gwpA6 LEU 26 HD23 0.11 0.01 -0.01 -0.04 0.89 0.95 2gwpA6 TYR 27 H 0.21 0.79 0.22 -0.55 8.29 8.95 2gwpA6 TYR 27 HA 0.10 0.31 0.81 -0.75 4.56 5.02 2gwpA6 TYR 27 HB2 0.06 0.04 -0.42 -0.04 3.06 2.70 2gwpA6 TYR 27 HB3 0.04 -0.14 -0.11 -0.04 2.98 2.73 2gwpA6 TYR 27 HD2 0.04 -0.06 -0.27 -0.04 7.15 6.82 2gwpA6 TYR 27 HE2 0.02 0.10 -0.17 -0.04 6.85 6.75 2gwpA6 CYS 28 H -0.07 0.75 0.27 -0.55 8.50 8.90 2gwpA6 CYS 28 HA -0.21 0.16 0.97 -0.75 4.58 4.74 2gwpA6 CYS 28 HB2 -0.06 -0.05 -0.22 -0.04 2.97 2.60 2gwpA6 CYS 28 HB3 -0.08 -0.01 -0.42 -0.04 2.97 2.42 2gwpA6 CYS 29 H -0.23 0.79 0.26 -0.55 8.50 8.77 2gwpA6 CYS 29 HA -0.48 0.23 0.91 -0.75 4.58 4.48 2gwpA6 CYS 29 HB2 -0.18 0.06 0.14 -0.04 2.97 2.95 2gwpA6 CYS 29 HB3 -0.18 0.13 -0.10 -0.04 2.97 2.79 2gwpA6 PRO 30 HA -0.09 -0.10 0.36 -0.51 4.44 4.10 2gwpA6 PRO 30 HB2 -0.00 -0.02 -0.12 -0.04 2.28 2.10 2gwpA6 PRO 30 HB3 0.10 -0.00 0.07 -0.04 2.02 2.15 2gwpA6 PRO 30 HG2 -0.12 0.06 0.08 -0.04 2.03 2.01 2gwpA6 PRO 30 HG3 -0.08 0.05 0.09 -0.04 2.03 2.05 2gwpA6 PRO 30 HD2 -0.41 0.37 0.34 -0.04 3.68 3.95 2gwpA6 PRO 30 HD3 -1.34 0.09 0.29 -0.04 3.65 2.65 2gwpA6 ARG 31 H -0.02 0.05 0.06 -0.55 8.46 7.99 2gwpA6 ARG 31 HA -0.04 0.13 0.42 -0.75 4.34 4.09 2gwpA6 ARG 31 HB2 -0.02 0.39 0.03 -0.04 1.90 2.26 2gwpA6 ARG 31 HB3 -0.01 -0.13 0.00 -0.04 1.80 1.62 2gwpA6 ARG 31 HG2 -0.01 -0.03 -0.31 -0.04 1.67 1.28 2gwpA6 ARG 31 HG3 -0.02 0.00 0.03 -0.04 1.67 1.64 2gwpA6 ARG 31 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.12 2gwpA6 ARG 31 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.09 2gwpA6 ARG 32 H 0.00 -0.03 -0.16 -0.55 8.46 7.71 2gwpA6 ARG 32 HA -0.00 0.15 0.10 -0.75 4.34 3.83 2gwpA6 ARG 32 HB2 0.00 -0.01 0.04 -0.04 1.90 1.89 2gwpA6 ARG 32 HB3 -0.01 0.26 -0.06 -0.04 1.80 1.95 2gwpA6 ARG 32 HG2 -0.00 0.04 -0.19 -0.04 1.67 1.48 2gwpA6 ARG 32 HG3 0.00 -0.05 -0.08 -0.04 1.67 1.51 2gwpA6 ARG 32 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 2gwpA6 ARG 32 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14