============================================================================= 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 3.459 4.011 4.163 -99.200 -91.000 HIS 10 0.900 -5.282 -4.916 3.016 -99.200 -91.000 PHE 25 1.000 3.234 -8.549 1.214 -99.200 -91.000 TYR 27 0.840 4.884 1.182 -3.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gw9A20 GLY 1 HA2 0.00 -0.05 0.13 -0.51 4.01 3.58 2gw9A20 GLY 1 HA3 -0.00 -0.10 0.21 -0.51 4.01 3.61 2gw9A20 LEU 2 H -0.00 0.02 0.09 -0.55 8.37 7.93 2gw9A20 LEU 2 HA -0.01 0.08 0.47 -0.75 4.35 4.14 2gw9A20 LEU 2 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 2gw9A20 LEU 2 HB3 0.00 -0.01 0.01 -0.04 1.64 1.59 2gw9A20 LEU 2 HG 0.00 -0.03 0.06 -0.04 1.64 1.62 2gw9A20 LEU 2 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.90 2gw9A20 LEU 2 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 2gw9A20 LEU 3 H -0.03 0.19 0.14 -0.55 8.37 8.13 2gw9A20 LEU 3 HA -0.09 0.03 0.57 -0.75 4.35 4.11 2gw9A20 LEU 3 HB2 -0.02 0.19 -0.24 -0.04 1.64 1.54 2gw9A20 LEU 3 HB3 0.01 0.01 0.02 -0.04 1.64 1.64 2gw9A20 LEU 3 HG -0.07 -0.05 -0.21 -0.04 1.64 1.27 2gw9A20 LEU 3 HD13 -0.22 -0.02 0.06 -0.04 0.93 0.71 2gw9A20 LEU 3 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.92 2gw9A20 CYS 4 H -0.20 0.27 0.19 -0.55 8.50 8.20 2gw9A20 CYS 4 HA -0.09 0.15 0.87 -0.75 4.58 4.76 2gw9A20 CYS 4 HB2 -0.61 -0.04 -0.15 -0.04 2.97 2.13 2gw9A20 CYS 4 HB3 -0.71 0.04 -0.32 -0.04 2.97 1.94 2gw9A20 TYR 5 H 0.04 0.85 0.40 -0.55 8.29 9.03 2gw9A20 TYR 5 HA 0.13 0.15 0.97 -0.75 4.56 5.05 2gw9A20 TYR 5 HB2 0.03 -0.05 0.05 -0.04 3.06 3.04 2gw9A20 TYR 5 HB3 0.07 0.06 0.03 -0.04 2.98 3.10 2gw9A20 TYR 5 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 2gw9A20 TYR 5 HE2 0.01 0.02 -0.07 -0.04 6.85 6.76 2gw9A20 CYS 6 H 0.25 0.17 0.19 -0.55 8.50 8.56 2gw9A20 CYS 6 HA 0.31 0.34 0.98 -0.75 4.58 5.45 2gw9A20 CYS 6 HB2 0.09 -0.00 0.10 -0.04 2.97 3.13 2gw9A20 CYS 6 HB3 0.20 -0.05 -0.08 -0.04 2.97 3.00 2gw9A20 ARG 7 H 0.25 0.79 0.48 -0.55 8.46 9.43 2gw9A20 ARG 7 HA 0.28 0.11 0.78 -0.75 4.34 4.76 2gw9A20 ARG 7 HB2 0.24 0.45 0.15 -0.04 1.90 2.71 2gw9A20 ARG 7 HB3 0.32 -0.03 0.01 -0.04 1.80 2.05 2gw9A20 ARG 7 HG2 0.17 0.11 -0.18 -0.04 1.67 1.74 2gw9A20 ARG 7 HG3 0.19 -0.03 -0.60 -0.04 1.67 1.18 2gw9A20 ARG 7 HD2 0.11 -0.08 -0.04 -0.04 3.22 3.17 2gw9A20 ARG 7 HD3 0.08 0.02 -0.14 -0.04 3.22 3.15 2gw9A20 LYS 8 H -0.02 0.18 0.15 -0.55 8.42 8.17 2gw9A20 LYS 8 HA -0.49 0.13 0.69 -0.75 4.32 3.90 2gw9A20 LYS 8 HB2 -0.64 0.03 0.19 -0.04 1.87 1.40 2gw9A20 LYS 8 HB3 -0.33 -0.03 0.23 -0.04 1.79 1.61 2gw9A20 LYS 8 HG2 -0.33 -0.02 -0.20 -0.04 1.46 0.87 2gw9A20 LYS 8 HG3 -0.46 0.18 0.09 -0.04 1.46 1.23 2gw9A20 LYS 8 HD2 -0.27 0.01 0.05 -0.04 1.69 1.43 2gw9A20 LYS 8 HD3 -0.19 -0.03 0.04 -0.04 1.68 1.46 2gw9A20 LYS 8 HE2 -0.18 -0.00 0.01 -0.04 2.99 2.78 2gw9A20 LYS 8 HE3 -0.11 -0.01 0.01 -0.04 2.99 2.83 2gw9A20 GLY 9 H -0.18 0.08 0.30 -0.55 8.43 8.08 2gw9A20 GLY 9 HA2 -0.07 -0.03 0.30 -0.51 4.01 3.69 2gw9A20 GLY 9 HA3 -0.15 0.05 0.37 -0.51 4.01 3.76 2gw9A20 HIS 10 H 0.00 0.24 -0.28 -0.55 8.41 7.83 2gw9A20 HIS 10 HA 0.00 0.01 0.30 -0.75 4.63 4.19 2gw9A20 HIS 10 HB2 -0.00 -0.03 0.08 -0.04 3.26 3.27 2gw9A20 HIS 10 HB3 -0.01 0.27 0.14 -0.04 3.20 3.55 2gw9A20 HIS 10 HD2 -0.01 -0.01 -0.07 -0.04 6.97 6.83 2gw9A20 HIS 10 HE1 0.01 -0.08 -0.08 -0.04 7.75 7.56 2gw9A20 CYS 11 H 0.09 0.21 0.10 -0.55 8.50 8.35 2gw9A20 CYS 11 HA 0.09 0.18 0.84 -0.75 4.58 4.95 2gw9A20 CYS 11 HB2 0.02 0.14 -0.05 -0.04 2.97 3.03 2gw9A20 CYS 11 HB3 0.03 -0.09 -0.04 -0.04 2.97 2.83 2gw9A20 LYS 12 H -0.00 0.11 0.07 -0.55 8.42 8.04 2gw9A20 LYS 12 HA -0.09 0.11 0.41 -0.75 4.32 3.99 2gw9A20 LYS 12 HB2 -0.09 0.07 0.05 -0.04 1.87 1.85 2gw9A20 LYS 12 HB3 -0.06 -0.04 0.04 -0.04 1.79 1.70 2gw9A20 LYS 12 HG2 -0.05 0.07 -0.59 -0.04 1.46 0.84 2gw9A20 LYS 12 HG3 -0.07 0.02 -0.02 -0.04 1.46 1.35 2gw9A20 LYS 12 HD2 -0.12 0.04 -0.07 -0.04 1.69 1.51 2gw9A20 LYS 12 HD3 -0.07 -0.10 -0.15 -0.04 1.68 1.32 2gw9A20 LYS 12 HE2 -0.04 0.10 -0.16 -0.04 2.99 2.85 2gw9A20 LYS 12 HE3 -0.05 0.04 -0.05 -0.04 2.99 2.88 2gw9A20 ARG 13 H -0.06 0.15 0.13 -0.55 8.46 8.12 2gw9A20 ARG 13 HA -0.03 0.07 0.43 -0.75 4.34 4.05 2gw9A20 ARG 13 HB2 -0.04 -0.00 0.22 -0.04 1.90 2.03 2gw9A20 ARG 13 HB3 -0.03 0.04 0.08 -0.04 1.80 1.85 2gw9A20 ARG 13 HG2 -0.06 -0.03 0.13 -0.04 1.67 1.67 2gw9A20 ARG 13 HG3 -0.04 0.02 0.07 -0.04 1.67 1.68 2gw9A20 ARG 13 HD2 -0.03 0.01 0.03 -0.04 3.22 3.19 2gw9A20 ARG 13 HD3 -0.04 0.02 0.01 -0.04 3.22 3.17 2gw9A20 GLY 14 H -0.02 0.27 0.30 -0.55 8.43 8.44 2gw9A20 GLY 14 HA2 -0.01 0.04 0.31 -0.51 4.01 3.84 2gw9A20 GLY 14 HA3 -0.02 0.15 0.82 -0.51 4.01 4.45 2gw9A20 GLU 15 H -0.01 0.73 0.03 -0.55 8.60 8.80 2gw9A20 GLU 15 HA -0.00 -0.02 0.61 -0.75 4.29 4.12 2gw9A20 GLU 15 HB2 0.00 -0.03 0.04 -0.04 2.09 2.06 2gw9A20 GLU 15 HB3 0.01 0.02 -0.40 -0.04 1.99 1.58 2gw9A20 GLU 15 HG2 0.03 0.04 -0.16 -0.04 2.34 2.21 2gw9A20 GLU 15 HG3 -0.02 -0.03 -0.14 -0.04 2.34 2.11 2gw9A20 ARG 16 H -0.01 0.76 0.28 -0.55 8.46 8.94 2gw9A20 ARG 16 HA -0.00 0.08 0.79 -0.75 4.34 4.46 2gw9A20 ARG 16 HB2 -0.01 -0.00 0.07 -0.04 1.90 1.92 2gw9A20 ARG 16 HB3 -0.01 0.09 0.16 -0.04 1.80 2.00 2gw9A20 ARG 16 HG2 -0.01 0.15 -0.22 -0.04 1.67 1.56 2gw9A20 ARG 16 HG3 -0.00 -0.08 0.06 -0.04 1.67 1.61 2gw9A20 ARG 16 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 2gw9A20 ARG 16 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 2gw9A20 VAL 17 H 0.00 0.14 0.14 -0.55 8.24 7.97 2gw9A20 VAL 17 HA 0.01 -0.01 0.45 -0.75 4.13 3.83 2gw9A20 VAL 17 HB 0.02 0.02 0.11 -0.04 2.12 2.22 2gw9A20 VAL 17 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.86 2gw9A20 VAL 17 HG23 0.02 0.00 0.01 -0.04 0.95 0.95 2gw9A20 ARG 18 H -0.01 0.59 0.60 -0.55 8.46 9.09 2gw9A20 ARG 18 HA 0.00 0.16 0.83 -0.75 4.34 4.57 2gw9A20 ARG 18 HB2 -0.16 -0.04 0.01 -0.04 1.90 1.67 2gw9A20 ARG 18 HB3 -0.14 0.05 -0.08 -0.04 1.80 1.60 2gw9A20 ARG 18 HG2 0.03 -0.04 -0.13 -0.04 1.67 1.50 2gw9A20 ARG 18 HG3 0.14 -0.01 -0.18 -0.04 1.67 1.59 2gw9A20 ARG 18 HD2 0.02 0.03 0.10 -0.04 3.22 3.33 2gw9A20 ARG 18 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 2gw9A20 GLY 19 H 0.10 0.44 0.35 -0.55 8.43 8.77 2gw9A20 GLY 19 HA2 0.07 0.04 0.28 -0.51 4.01 3.89 2gw9A20 GLY 19 HA3 0.11 0.14 0.57 -0.51 4.01 4.32 2gw9A20 THR 20 H 0.07 0.20 0.17 -0.55 8.28 8.17 2gw9A20 THR 20 HA 0.09 0.06 0.94 -0.75 4.39 4.73 2gw9A20 THR 20 HB 0.05 0.04 0.02 -0.04 4.32 4.39 2gw9A20 THR 20 HG23 0.04 0.00 0.02 -0.04 1.22 1.24 2gw9A20 CYS 21 H 0.12 0.65 0.29 -0.55 8.50 9.01 2gw9A20 CYS 21 HA -0.08 0.16 0.61 -0.75 4.58 4.51 2gw9A20 CYS 21 HB2 0.18 -0.04 -0.48 -0.04 2.97 2.59 2gw9A20 CYS 21 HB3 0.19 -0.06 -0.20 -0.04 2.97 2.85 2gw9A20 GLY 22 H 0.12 0.35 0.19 -0.55 8.43 8.55 2gw9A20 GLY 22 HA2 0.03 0.10 0.26 -0.51 4.01 3.89 2gw9A20 GLY 22 HA3 0.04 0.10 0.39 -0.51 4.01 4.03 2gw9A20 ILE 23 H 0.07 0.19 0.10 -0.55 8.25 8.06 2gw9A20 ILE 23 HA 0.06 0.02 0.45 -0.75 4.18 3.95 2gw9A20 ILE 23 HB 0.10 0.02 0.17 -0.04 1.89 2.14 2gw9A20 ILE 23 HG12 0.04 -0.03 0.12 -0.04 1.49 1.58 2gw9A20 ILE 23 HG13 0.03 0.05 0.05 -0.04 1.21 1.30 2gw9A20 ILE 23 HG23 0.04 0.02 -0.06 -0.04 0.93 0.89 2gw9A20 ILE 23 HD13 0.02 0.01 0.02 -0.04 0.88 0.89 2gw9A20 ARG 24 H 0.02 0.16 0.31 -0.55 8.46 8.40 2gw9A20 ARG 24 HA -0.10 0.01 0.34 -0.75 4.34 3.84 2gw9A20 ARG 24 HB2 -0.09 0.28 0.09 -0.04 1.90 2.14 2gw9A20 ARG 24 HB3 -0.29 -0.03 0.22 -0.04 1.80 1.66 2gw9A20 ARG 24 HG2 -0.02 -0.09 -0.20 -0.04 1.67 1.31 2gw9A20 ARG 24 HG3 -0.05 0.03 -0.05 -0.04 1.67 1.56 2gw9A20 ARG 24 HD2 -0.10 0.02 0.03 -0.04 3.22 3.13 2gw9A20 ARG 24 HD3 -0.07 -0.02 0.07 -0.04 3.22 3.16 2gw9A20 PHE 25 H 0.13 0.50 -0.18 -0.55 8.34 8.24 2gw9A20 PHE 25 HA -0.00 0.14 0.87 -0.75 4.62 4.87 2gw9A20 PHE 25 HB2 0.01 -0.09 -0.23 -0.04 3.15 2.80 2gw9A20 PHE 25 HB3 0.04 0.01 -0.18 -0.04 3.06 2.89 2gw9A20 PHE 25 HD2 0.02 0.06 -0.39 -0.04 7.28 6.93 2gw9A20 PHE 25 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.30 2gw9A20 PHE 25 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 2gw9A20 LEU 26 H 0.12 0.75 0.38 -0.55 8.37 9.07 2gw9A20 LEU 26 HA 0.12 0.09 1.06 -0.75 4.35 4.87 2gw9A20 LEU 26 HB2 0.03 -0.08 0.11 -0.04 1.64 1.66 2gw9A20 LEU 26 HB3 0.08 0.14 0.20 -0.04 1.64 2.02 2gw9A20 LEU 26 HG 0.09 0.04 -0.18 -0.04 1.64 1.55 2gw9A20 LEU 26 HD13 0.06 0.09 0.02 -0.04 0.93 1.06 2gw9A20 LEU 26 HD23 0.05 -0.02 -0.19 -0.04 0.89 0.69 2gw9A20 TYR 27 H 0.20 0.78 0.36 -0.55 8.29 9.08 2gw9A20 TYR 27 HA 0.08 0.18 0.83 -0.75 4.56 4.90 2gw9A20 TYR 27 HB2 0.05 -0.02 -0.45 -0.04 3.06 2.59 2gw9A20 TYR 27 HB3 0.04 -0.06 -0.20 -0.04 2.98 2.71 2gw9A20 TYR 27 HD2 0.03 -0.02 -0.31 -0.04 7.15 6.81 2gw9A20 TYR 27 HE2 -0.03 0.05 -0.25 -0.04 6.85 6.58 2gw9A20 CYS 28 H 0.01 0.78 0.28 -0.55 8.50 9.02 2gw9A20 CYS 28 HA -0.08 0.05 1.04 -0.75 4.58 4.83 2gw9A20 CYS 28 HB2 0.03 -0.03 -0.03 -0.04 2.97 2.91 2gw9A20 CYS 28 HB3 0.00 0.03 -0.45 -0.04 2.97 2.51 2gw9A20 CYS 29 H -0.10 0.82 0.26 -0.55 8.50 8.92 2gw9A20 CYS 29 HA -0.11 0.14 1.11 -0.75 4.58 4.96 2gw9A20 CYS 29 HB2 -0.07 0.01 0.16 -0.04 2.97 3.02 2gw9A20 CYS 29 HB3 -0.07 0.16 0.08 -0.04 2.97 3.10 2gw9A20 PRO 30 HA 0.01 -0.11 0.36 -0.51 4.44 4.19 2gw9A20 PRO 30 HB2 0.06 0.11 -0.07 -0.04 2.28 2.33 2gw9A20 PRO 30 HB3 0.02 -0.06 -0.04 -0.04 2.02 1.91 2gw9A20 PRO 30 HG2 0.29 0.08 -0.03 -0.04 2.03 2.33 2gw9A20 PRO 30 HG3 0.14 -0.03 0.00 -0.04 2.03 2.10 2gw9A20 PRO 30 HD2 0.06 0.52 0.28 -0.04 3.68 4.50 2gw9A20 PRO 30 HD3 0.10 0.10 0.42 -0.04 3.65 4.23 2gw9A20 ARG 31 H -0.00 0.33 0.14 -0.55 8.46 8.37 2gw9A20 ARG 31 HA -0.00 0.15 0.59 -0.75 4.34 4.32 2gw9A20 ARG 31 HB2 -0.00 0.01 0.20 -0.04 1.90 2.07 2gw9A20 ARG 31 HB3 -0.00 -0.00 0.20 -0.04 1.80 1.95 2gw9A20 ARG 31 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.62 2gw9A20 ARG 31 HG3 -0.00 -0.01 -0.11 -0.04 1.67 1.50 2gw9A20 ARG 31 HD2 -0.00 0.06 0.19 -0.04 3.22 3.43 2gw9A20 ARG 31 HD3 -0.00 -0.01 0.07 -0.04 3.22 3.24 2gw9A20 ARG 32 H 0.00 -0.08 -0.19 -0.55 8.46 7.64 2gw9A20 ARG 32 HA 0.01 0.18 0.14 -0.75 4.34 3.91 2gw9A20 ARG 32 HB2 0.00 0.20 -0.20 -0.04 1.90 1.86 2gw9A20 ARG 32 HB3 -0.00 -0.04 -0.07 -0.04 1.80 1.65 2gw9A20 ARG 32 HG2 -0.00 -0.01 0.00 -0.04 1.67 1.62 2gw9A20 ARG 32 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.61 2gw9A20 ARG 32 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 2gw9A20 ARG 32 HD3 0.00 0.09 0.07 -0.04 3.22 3.34