============================================================================= 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 3.580 4.674 3.557 -99.200 -91.000 HIS 10 0.900 -8.004 -4.542 1.440 -99.200 -91.000 PHE 25 1.000 3.229 -8.735 0.955 -99.200 -91.000 TYR 27 0.840 5.437 1.449 -3.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gw9A19 GLY 1 HA2 0.01 -0.04 0.14 -0.51 4.01 3.61 2gw9A19 GLY 1 HA3 0.00 -0.07 0.21 -0.51 4.01 3.64 2gw9A19 LEU 2 H 0.00 0.24 0.14 -0.55 8.37 8.20 2gw9A19 LEU 2 HA -0.01 0.11 0.49 -0.75 4.35 4.19 2gw9A19 LEU 2 HB2 0.05 -0.10 0.06 -0.04 1.64 1.61 2gw9A19 LEU 2 HB3 0.04 0.18 -0.20 -0.04 1.64 1.61 2gw9A19 LEU 2 HG 0.08 -0.01 -0.22 -0.04 1.64 1.46 2gw9A19 LEU 2 HD13 0.19 0.00 -0.09 -0.04 0.93 0.99 2gw9A19 LEU 2 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.75 2gw9A19 LEU 3 H -0.08 0.16 -0.01 -0.55 8.37 7.89 2gw9A19 LEU 3 HA -0.11 0.13 0.53 -0.75 4.35 4.15 2gw9A19 LEU 3 HB2 -0.06 0.08 -0.20 -0.04 1.64 1.43 2gw9A19 LEU 3 HB3 -0.07 -0.00 0.07 -0.04 1.64 1.60 2gw9A19 LEU 3 HG -0.27 -0.01 0.08 -0.04 1.64 1.41 2gw9A19 LEU 3 HD13 -0.11 0.00 0.07 -0.04 0.93 0.85 2gw9A19 LEU 3 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 2gw9A19 CYS 4 H -0.29 0.08 0.01 -0.55 8.50 7.75 2gw9A19 CYS 4 HA -0.27 0.22 0.72 -0.75 4.58 4.49 2gw9A19 CYS 4 HB2 -2.63 -0.03 -0.19 -0.04 2.97 0.08 2gw9A19 CYS 4 HB3 -0.73 -0.01 -0.47 -0.04 2.97 1.71 2gw9A19 TYR 5 H 0.00 0.80 0.36 -0.55 8.29 8.90 2gw9A19 TYR 5 HA 0.06 0.17 0.97 -0.75 4.56 5.00 2gw9A19 TYR 5 HB2 -0.01 -0.04 0.09 -0.04 3.06 3.06 2gw9A19 TYR 5 HB3 0.03 0.04 0.02 -0.04 2.98 3.03 2gw9A19 TYR 5 HD2 -0.02 0.02 0.07 -0.04 7.15 7.17 2gw9A19 TYR 5 HE2 -0.01 0.00 0.02 -0.04 6.85 6.82 2gw9A19 CYS 6 H 0.24 0.17 0.13 -0.55 8.50 8.49 2gw9A19 CYS 6 HA 0.29 0.25 0.65 -0.75 4.58 5.01 2gw9A19 CYS 6 HB2 0.17 0.01 0.09 -0.04 2.97 3.20 2gw9A19 CYS 6 HB3 0.25 -0.03 -0.16 -0.04 2.97 2.99 2gw9A19 ARG 7 H 0.21 0.74 0.37 -0.55 8.46 9.22 2gw9A19 ARG 7 HA 0.17 0.14 0.90 -0.75 4.34 4.80 2gw9A19 ARG 7 HB2 0.09 -0.03 -0.10 -0.04 1.90 1.82 2gw9A19 ARG 7 HB3 0.07 0.09 0.06 -0.04 1.80 1.98 2gw9A19 ARG 7 HG2 0.11 0.13 -0.31 -0.04 1.67 1.56 2gw9A19 ARG 7 HG3 0.11 0.08 -0.36 -0.04 1.67 1.46 2gw9A19 ARG 7 HD2 0.01 -0.15 0.04 -0.04 3.22 3.08 2gw9A19 ARG 7 HD3 0.01 0.05 -0.01 -0.04 3.22 3.23 2gw9A19 LYS 8 H -0.02 0.16 0.18 -0.55 8.42 8.18 2gw9A19 LYS 8 HA -0.53 0.30 0.92 -0.75 4.32 4.26 2gw9A19 LYS 8 HB2 -0.65 0.08 0.12 -0.04 1.87 1.39 2gw9A19 LYS 8 HB3 -1.02 -0.04 0.10 -0.04 1.79 0.79 2gw9A19 LYS 8 HG2 -0.14 0.00 0.03 -0.04 1.46 1.31 2gw9A19 LYS 8 HG3 -0.17 0.01 0.03 -0.04 1.46 1.29 2gw9A19 LYS 8 HD2 0.03 0.02 0.08 -0.04 1.69 1.78 2gw9A19 LYS 8 HD3 -0.01 -0.10 0.23 -0.04 1.68 1.75 2gw9A19 LYS 8 HE2 0.03 0.01 0.06 -0.04 2.99 3.05 2gw9A19 LYS 8 HE3 -0.00 0.00 0.07 -0.04 2.99 3.02 2gw9A19 GLY 9 H -0.21 0.43 0.19 -0.55 8.43 8.30 2gw9A19 GLY 9 HA2 -0.14 -0.02 0.42 -0.51 4.01 3.75 2gw9A19 GLY 9 HA3 -0.20 0.13 0.59 -0.51 4.01 4.02 2gw9A19 HIS 10 H 0.12 0.53 -0.49 -0.55 8.41 8.02 2gw9A19 HIS 10 HA -0.01 -0.01 0.32 -0.75 4.63 4.18 2gw9A19 HIS 10 HB2 -0.01 -0.05 0.09 -0.04 3.26 3.25 2gw9A19 HIS 10 HB3 -0.02 0.18 0.02 -0.04 3.20 3.34 2gw9A19 HIS 10 HD2 -0.03 0.02 -0.05 -0.04 6.97 6.88 2gw9A19 HIS 10 HE1 -0.02 -0.03 -0.04 -0.04 7.75 7.62 2gw9A19 CYS 11 H 0.05 0.09 0.05 -0.55 8.50 8.14 2gw9A19 CYS 11 HA 0.01 0.07 0.40 -0.75 4.58 4.31 2gw9A19 CYS 11 HB2 -0.04 0.12 -0.10 -0.04 2.97 2.90 2gw9A19 CYS 11 HB3 -0.01 -0.06 -0.05 -0.04 2.97 2.80 2gw9A19 LYS 12 H -0.05 0.09 0.10 -0.55 8.42 8.00 2gw9A19 LYS 12 HA -0.14 0.14 0.52 -0.75 4.32 4.09 2gw9A19 LYS 12 HB2 -0.07 0.05 0.07 -0.04 1.87 1.88 2gw9A19 LYS 12 HB3 -0.08 -0.04 0.06 -0.04 1.79 1.69 2gw9A19 LYS 12 HG2 -0.07 0.16 -0.38 -0.04 1.46 1.13 2gw9A19 LYS 12 HG3 -0.07 -0.03 0.04 -0.04 1.46 1.36 2gw9A19 LYS 12 HD2 -0.08 -0.00 -0.01 -0.04 1.69 1.56 2gw9A19 LYS 12 HD3 -0.10 -0.04 -0.07 -0.04 1.68 1.44 2gw9A19 LYS 12 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2gw9A19 LYS 12 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.84 2gw9A19 ARG 13 H -0.11 0.14 0.13 -0.55 8.46 8.07 2gw9A19 ARG 13 HA -0.08 0.03 0.37 -0.75 4.34 3.91 2gw9A19 ARG 13 HB2 -0.05 -0.01 0.18 -0.04 1.90 1.98 2gw9A19 ARG 13 HB3 -0.05 0.03 0.04 -0.04 1.80 1.78 2gw9A19 ARG 13 HG2 -0.10 -0.00 0.12 -0.04 1.67 1.65 2gw9A19 ARG 13 HG3 -0.05 0.02 0.06 -0.04 1.67 1.66 2gw9A19 ARG 13 HD2 -0.08 0.00 0.02 -0.04 3.22 3.12 2gw9A19 ARG 13 HD3 -0.06 0.02 0.02 -0.04 3.22 3.15 2gw9A19 GLY 14 H -0.05 0.18 0.21 -0.55 8.43 8.23 2gw9A19 GLY 14 HA2 -0.03 -0.01 0.34 -0.51 4.01 3.81 2gw9A19 GLY 14 HA3 -0.04 0.21 0.88 -0.51 4.01 4.56 2gw9A19 GLU 15 H -0.04 0.72 0.06 -0.55 8.60 8.79 2gw9A19 GLU 15 HA -0.02 0.04 0.70 -0.75 4.29 4.26 2gw9A19 GLU 15 HB2 -0.03 -0.06 -0.02 -0.04 2.09 1.94 2gw9A19 GLU 15 HB3 -0.01 -0.02 -0.43 -0.04 1.99 1.50 2gw9A19 GLU 15 HG2 -0.02 0.02 -0.19 -0.04 2.34 2.11 2gw9A19 GLU 15 HG3 -0.05 0.01 -0.23 -0.04 2.34 2.04 2gw9A19 ARG 16 H -0.01 0.80 0.22 -0.55 8.46 8.92 2gw9A19 ARG 16 HA -0.01 0.08 0.79 -0.75 4.34 4.45 2gw9A19 ARG 16 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.87 2gw9A19 ARG 16 HB3 -0.01 0.12 0.14 -0.04 1.80 2.01 2gw9A19 ARG 16 HG2 -0.00 0.00 -0.02 -0.04 1.67 1.61 2gw9A19 ARG 16 HG3 0.00 0.16 -0.26 -0.04 1.67 1.53 2gw9A19 ARG 16 HD2 0.00 -0.17 0.15 -0.04 3.22 3.16 2gw9A19 ARG 16 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 2gw9A19 VAL 17 H 0.01 0.14 0.15 -0.55 8.24 7.99 2gw9A19 VAL 17 HA 0.02 0.00 0.49 -0.75 4.13 3.89 2gw9A19 VAL 17 HB 0.03 0.03 0.10 -0.04 2.12 2.24 2gw9A19 VAL 17 HG13 0.05 -0.02 -0.07 -0.04 0.97 0.90 2gw9A19 VAL 17 HG23 0.03 -0.01 0.06 -0.04 0.95 0.99 2gw9A19 ARG 18 H 0.03 0.64 0.59 -0.55 8.46 9.17 2gw9A19 ARG 18 HA 0.03 0.17 0.83 -0.75 4.34 4.61 2gw9A19 ARG 18 HB2 -0.05 -0.02 0.03 -0.04 1.90 1.82 2gw9A19 ARG 18 HB3 0.01 0.01 -0.02 -0.04 1.80 1.76 2gw9A19 ARG 18 HG2 0.07 -0.07 -0.06 -0.04 1.67 1.57 2gw9A19 ARG 18 HG3 0.15 -0.01 -0.15 -0.04 1.67 1.62 2gw9A19 ARG 18 HD2 0.04 0.04 0.14 -0.04 3.22 3.39 2gw9A19 ARG 18 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 2gw9A19 GLY 19 H 0.13 0.42 0.32 -0.55 8.43 8.75 2gw9A19 GLY 19 HA2 0.07 0.09 0.32 -0.51 4.01 3.98 2gw9A19 GLY 19 HA3 0.11 0.10 0.44 -0.51 4.01 4.16 2gw9A19 THR 20 H 0.06 0.23 0.18 -0.55 8.28 8.20 2gw9A19 THR 20 HA 0.10 0.09 1.08 -0.75 4.39 4.90 2gw9A19 THR 20 HB 0.05 0.04 0.04 -0.04 4.32 4.41 2gw9A19 THR 20 HG23 0.05 0.01 -0.06 -0.04 1.22 1.17 2gw9A19 CYS 21 H 0.13 0.68 0.28 -0.55 8.50 9.04 2gw9A19 CYS 21 HA -0.05 0.18 0.71 -0.75 4.58 4.66 2gw9A19 CYS 21 HB2 0.22 -0.07 -0.39 -0.04 2.97 2.69 2gw9A19 CYS 21 HB3 0.03 0.03 -0.18 -0.04 2.97 2.81 2gw9A19 GLY 22 H 0.13 0.42 0.23 -0.55 8.43 8.66 2gw9A19 GLY 22 HA2 0.04 0.10 0.26 -0.51 4.01 3.89 2gw9A19 GLY 22 HA3 0.03 0.11 0.40 -0.51 4.01 4.04 2gw9A19 ILE 23 H 0.08 0.19 0.10 -0.55 8.25 8.08 2gw9A19 ILE 23 HA 0.08 0.03 0.49 -0.75 4.18 4.03 2gw9A19 ILE 23 HB 0.11 0.02 0.19 -0.04 1.89 2.17 2gw9A19 ILE 23 HG12 0.04 -0.03 0.12 -0.04 1.49 1.58 2gw9A19 ILE 23 HG13 0.04 0.05 0.06 -0.04 1.21 1.31 2gw9A19 ILE 23 HG23 0.05 0.02 -0.07 -0.04 0.93 0.89 2gw9A19 ILE 23 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 2gw9A19 ARG 24 H 0.07 0.19 0.32 -0.55 8.46 8.49 2gw9A19 ARG 24 HA -0.05 0.03 0.35 -0.75 4.34 3.92 2gw9A19 ARG 24 HB2 -0.03 0.36 0.23 -0.04 1.90 2.42 2gw9A19 ARG 24 HB3 -0.25 -0.08 0.26 -0.04 1.80 1.69 2gw9A19 ARG 24 HG2 -0.05 0.00 0.05 -0.04 1.67 1.63 2gw9A19 ARG 24 HG3 0.01 -0.06 -0.22 -0.04 1.67 1.36 2gw9A19 ARG 24 HD2 -0.08 -0.01 0.02 -0.04 3.22 3.11 2gw9A19 ARG 24 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.14 2gw9A19 PHE 25 H 0.22 0.50 -0.25 -0.55 8.34 8.26 2gw9A19 PHE 25 HA 0.05 0.27 0.90 -0.75 4.62 5.08 2gw9A19 PHE 25 HB2 0.03 -0.11 -0.23 -0.04 3.15 2.80 2gw9A19 PHE 25 HB3 0.05 0.01 -0.25 -0.04 3.06 2.83 2gw9A19 PHE 25 HD2 0.03 0.03 -0.50 -0.04 7.28 6.80 2gw9A19 PHE 25 HE2 0.02 0.03 -0.07 -0.04 7.38 7.32 2gw9A19 PHE 25 HZ 0.02 -0.00 -0.06 -0.04 7.32 7.24 2gw9A19 LEU 26 H 0.13 0.92 0.28 -0.55 8.37 9.16 2gw9A19 LEU 26 HA 0.14 0.06 1.11 -0.75 4.35 4.90 2gw9A19 LEU 26 HB2 0.09 0.02 -0.04 -0.04 1.64 1.67 2gw9A19 LEU 26 HB3 0.09 0.07 -0.02 -0.04 1.64 1.74 2gw9A19 LEU 26 HG 0.07 0.01 -0.13 -0.04 1.64 1.54 2gw9A19 LEU 26 HD13 0.03 -0.00 -0.38 -0.04 0.93 0.54 2gw9A19 LEU 26 HD23 0.06 0.01 -0.06 -0.04 0.89 0.85 2gw9A19 TYR 27 H 0.21 0.68 0.16 -0.55 8.29 8.78 2gw9A19 TYR 27 HA 0.07 0.18 0.55 -0.75 4.56 4.61 2gw9A19 TYR 27 HB2 0.04 0.01 -0.41 -0.04 3.06 2.67 2gw9A19 TYR 27 HB3 0.03 -0.11 -0.09 -0.04 2.98 2.77 2gw9A19 TYR 27 HD2 0.02 -0.02 -0.31 -0.04 7.15 6.80 2gw9A19 TYR 27 HE2 -0.03 0.08 -0.17 -0.04 6.85 6.69 2gw9A19 CYS 28 H -0.00 0.73 0.22 -0.55 8.50 8.90 2gw9A19 CYS 28 HA -0.04 0.12 1.07 -0.75 4.58 4.97 2gw9A19 CYS 28 HB2 0.02 -0.00 -0.05 -0.04 2.97 2.90 2gw9A19 CYS 28 HB3 -0.00 0.03 -0.43 -0.04 2.97 2.53 2gw9A19 CYS 29 H -0.05 0.80 0.27 -0.55 8.50 8.97 2gw9A19 CYS 29 HA -0.01 0.20 0.98 -0.75 4.58 5.00 2gw9A19 CYS 29 HB2 -0.07 0.02 0.09 -0.04 2.97 2.97 2gw9A19 CYS 29 HB3 -0.03 0.16 -0.08 -0.04 2.97 2.98 2gw9A19 PRO 30 HA -0.01 0.03 0.42 -0.51 4.44 4.37 2gw9A19 PRO 30 HB2 0.02 0.04 -0.02 -0.04 2.28 2.27 2gw9A19 PRO 30 HB3 -0.01 0.01 0.01 -0.04 2.02 1.99 2gw9A19 PRO 30 HG2 0.08 0.08 0.07 -0.04 2.03 2.22 2gw9A19 PRO 30 HG3 -0.01 0.01 0.03 -0.04 2.03 2.03 2gw9A19 PRO 30 HD2 0.09 0.17 0.21 -0.04 3.68 4.11 2gw9A19 PRO 30 HD3 0.17 0.18 0.30 -0.04 3.65 4.25 2gw9A19 ARG 31 H -0.01 0.59 0.38 -0.55 8.46 8.87 2gw9A19 ARG 31 HA -0.00 0.12 0.48 -0.75 4.34 4.18 2gw9A19 ARG 31 HB2 -0.01 -0.00 0.06 -0.04 1.90 1.90 2gw9A19 ARG 31 HB3 -0.01 0.00 0.14 -0.04 1.80 1.90 2gw9A19 ARG 31 HG2 -0.01 0.24 0.21 -0.04 1.67 2.06 2gw9A19 ARG 31 HG3 -0.01 -0.21 0.13 -0.04 1.67 1.54 2gw9A19 ARG 31 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 2gw9A19 ARG 31 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 2gw9A19 ARG 32 H -0.01 0.04 -0.19 -0.55 8.46 7.75 2gw9A19 ARG 32 HA -0.00 0.01 0.11 -0.75 4.34 3.71 2gw9A19 ARG 32 HB2 0.00 0.24 0.14 -0.04 1.90 2.23 2gw9A19 ARG 32 HB3 0.00 -0.04 0.03 -0.04 1.80 1.75 2gw9A19 ARG 32 HG2 0.01 -0.07 -0.14 -0.04 1.67 1.43 2gw9A19 ARG 32 HG3 0.01 0.20 -0.65 -0.04 1.67 1.19 2gw9A19 ARG 32 HD2 0.01 -0.06 -0.05 -0.04 3.22 3.08 2gw9A19 ARG 32 HD3 0.01 0.01 -0.09 -0.04 3.22 3.11