============================================================================= 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 4.044 4.199 4.011 -99.200 -91.000 HIS 10 0.900 -7.332 -4.951 2.356 -99.200 -91.000 PHE 25 1.000 3.009 -8.491 1.126 -99.200 -91.000 TYR 27 0.840 5.418 1.620 -3.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gw9A15 GLY 1 HA2 -0.00 -0.05 0.13 -0.51 4.01 3.58 2gw9A15 GLY 1 HA3 -0.00 -0.10 0.21 -0.51 4.01 3.61 2gw9A15 LEU 2 H -0.01 0.02 0.08 -0.55 8.37 7.92 2gw9A15 LEU 2 HA -0.02 0.08 0.46 -0.75 4.35 4.13 2gw9A15 LEU 2 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.66 2gw9A15 LEU 2 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 2gw9A15 LEU 2 HG -0.01 0.04 0.01 -0.04 1.64 1.65 2gw9A15 LEU 2 HD13 -0.00 -0.03 0.04 -0.04 0.93 0.90 2gw9A15 LEU 2 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 2gw9A15 LEU 3 H -0.05 0.19 0.12 -0.55 8.37 8.09 2gw9A15 LEU 3 HA -0.12 0.02 0.54 -0.75 4.35 4.04 2gw9A15 LEU 3 HB2 -0.03 0.20 -0.25 -0.04 1.64 1.53 2gw9A15 LEU 3 HB3 -0.01 0.01 0.02 -0.04 1.64 1.62 2gw9A15 LEU 3 HG -0.07 -0.04 -0.20 -0.04 1.64 1.29 2gw9A15 LEU 3 HD13 -0.18 -0.02 0.06 -0.04 0.93 0.75 2gw9A15 LEU 3 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 2gw9A15 CYS 4 H -0.29 0.25 0.18 -0.55 8.50 8.09 2gw9A15 CYS 4 HA -0.20 0.20 0.90 -0.75 4.58 4.71 2gw9A15 CYS 4 HB2 -1.14 -0.05 -0.16 -0.04 2.97 1.58 2gw9A15 CYS 4 HB3 -0.87 0.01 -0.34 -0.04 2.97 1.73 2gw9A15 TYR 5 H -0.10 0.87 0.37 -0.55 8.29 8.88 2gw9A15 TYR 5 HA 0.12 0.13 0.87 -0.75 4.56 4.92 2gw9A15 TYR 5 HB2 -0.01 -0.03 0.01 -0.04 3.06 2.99 2gw9A15 TYR 5 HB3 0.04 0.05 0.03 -0.04 2.98 3.06 2gw9A15 TYR 5 HD2 -0.01 -0.01 -0.07 -0.04 7.15 7.02 2gw9A15 TYR 5 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.75 2gw9A15 CYS 6 H 0.28 0.16 0.14 -0.55 8.50 8.53 2gw9A15 CYS 6 HA 0.29 0.18 0.62 -0.75 4.58 4.92 2gw9A15 CYS 6 HB2 0.15 0.01 0.08 -0.04 2.97 3.18 2gw9A15 CYS 6 HB3 0.25 -0.02 -0.14 -0.04 2.97 3.02 2gw9A15 ARG 7 H 0.17 0.74 0.40 -0.55 8.46 9.23 2gw9A15 ARG 7 HA 0.08 0.18 0.96 -0.75 4.34 4.82 2gw9A15 ARG 7 HB2 -0.00 -0.11 -0.21 -0.04 1.90 1.54 2gw9A15 ARG 7 HB3 -0.10 0.28 0.03 -0.04 1.80 1.98 2gw9A15 ARG 7 HG2 0.07 0.14 -0.21 -0.04 1.67 1.62 2gw9A15 ARG 7 HG3 -0.01 -0.23 0.02 -0.04 1.67 1.40 2gw9A15 ARG 7 HD2 -0.04 0.02 0.01 -0.04 3.22 3.17 2gw9A15 ARG 7 HD3 0.07 0.28 -0.36 -0.04 3.22 3.16 2gw9A15 LYS 8 H -0.10 0.19 0.18 -0.55 8.42 8.14 2gw9A15 LYS 8 HA -0.59 0.34 1.03 -0.75 4.32 4.35 2gw9A15 LYS 8 HB2 -0.47 0.04 0.08 -0.04 1.87 1.48 2gw9A15 LYS 8 HB3 -0.94 -0.00 0.08 -0.04 1.79 0.88 2gw9A15 LYS 8 HG2 -0.09 -0.03 0.17 -0.04 1.46 1.48 2gw9A15 LYS 8 HG3 -0.15 0.00 0.20 -0.04 1.46 1.47 2gw9A15 LYS 8 HD2 -0.03 -0.01 0.05 -0.04 1.69 1.66 2gw9A15 LYS 8 HD3 -0.10 0.01 0.02 -0.04 1.68 1.57 2gw9A15 LYS 8 HE2 0.06 -0.00 0.01 -0.04 2.99 3.02 2gw9A15 LYS 8 HE3 -0.06 0.03 0.01 -0.04 2.99 2.92 2gw9A15 GLY 9 H -0.19 0.38 0.14 -0.55 8.43 8.21 2gw9A15 GLY 9 HA2 -0.01 -0.03 0.39 -0.51 4.01 3.85 2gw9A15 GLY 9 HA3 0.06 0.11 0.47 -0.51 4.01 4.14 2gw9A15 HIS 10 H -0.11 0.56 -0.76 -0.55 8.41 7.55 2gw9A15 HIS 10 HA -0.01 0.01 0.41 -0.75 4.63 4.29 2gw9A15 HIS 10 HB2 -0.01 0.01 0.04 -0.04 3.26 3.26 2gw9A15 HIS 10 HB3 -0.02 0.11 -0.11 -0.04 3.20 3.14 2gw9A15 HIS 10 HD2 -0.01 0.09 -0.11 -0.04 6.97 6.89 2gw9A15 HIS 10 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.66 2gw9A15 CYS 11 H 0.06 0.10 0.05 -0.55 8.50 8.17 2gw9A15 CYS 11 HA -0.05 0.06 0.43 -0.75 4.58 4.27 2gw9A15 CYS 11 HB2 0.02 0.15 -0.05 -0.04 2.97 3.05 2gw9A15 CYS 11 HB3 0.00 -0.08 -0.01 -0.04 2.97 2.85 2gw9A15 LYS 12 H -0.04 0.08 0.11 -0.55 8.42 8.01 2gw9A15 LYS 12 HA -0.03 0.16 0.54 -0.75 4.32 4.24 2gw9A15 LYS 12 HB2 -0.04 0.03 0.09 -0.04 1.87 1.91 2gw9A15 LYS 12 HB3 -0.06 0.02 0.09 -0.04 1.79 1.80 2gw9A15 LYS 12 HG2 -0.03 -0.11 -0.09 -0.04 1.46 1.18 2gw9A15 LYS 12 HG3 -0.02 0.13 -0.48 -0.04 1.46 1.04 2gw9A15 LYS 12 HD2 -0.06 0.03 -0.03 -0.04 1.69 1.58 2gw9A15 LYS 12 HD3 -0.10 0.01 -0.03 -0.04 1.68 1.52 2gw9A15 LYS 12 HE2 -0.03 0.07 -0.10 -0.04 2.99 2.89 2gw9A15 LYS 12 HE3 -0.07 0.04 -0.04 -0.04 2.99 2.88 2gw9A15 ARG 13 H 0.01 0.14 0.12 -0.55 8.46 8.18 2gw9A15 ARG 13 HA 0.02 0.04 0.36 -0.75 4.34 4.01 2gw9A15 ARG 13 HB2 0.01 -0.01 0.20 -0.04 1.90 2.05 2gw9A15 ARG 13 HB3 0.01 0.04 0.05 -0.04 1.80 1.85 2gw9A15 ARG 13 HG2 0.03 -0.01 0.11 -0.04 1.67 1.76 2gw9A15 ARG 13 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 2gw9A15 ARG 13 HD2 0.01 0.01 0.02 -0.04 3.22 3.21 2gw9A15 ARG 13 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 2gw9A15 GLY 14 H 0.01 0.21 0.21 -0.55 8.43 8.31 2gw9A15 GLY 14 HA2 0.00 0.01 0.34 -0.51 4.01 3.86 2gw9A15 GLY 14 HA3 -0.00 0.18 0.87 -0.51 4.01 4.55 2gw9A15 GLU 15 H 0.00 0.63 -0.01 -0.55 8.60 8.68 2gw9A15 GLU 15 HA -0.00 0.01 0.55 -0.75 4.29 4.09 2gw9A15 GLU 15 HB2 -0.00 -0.07 0.01 -0.04 2.09 1.98 2gw9A15 GLU 15 HB3 -0.00 0.01 -0.43 -0.04 1.99 1.53 2gw9A15 GLU 15 HG2 0.01 -0.01 -0.12 -0.04 2.34 2.18 2gw9A15 GLU 15 HG3 -0.01 0.01 -0.12 -0.04 2.34 2.18 2gw9A15 ARG 16 H -0.01 0.77 0.25 -0.55 8.46 8.92 2gw9A15 ARG 16 HA 0.00 0.08 0.77 -0.75 4.34 4.45 2gw9A15 ARG 16 HB2 -0.01 0.13 0.18 -0.04 1.90 2.16 2gw9A15 ARG 16 HB3 -0.00 0.06 -0.04 -0.04 1.80 1.77 2gw9A15 ARG 16 HG2 -0.00 0.01 0.02 -0.04 1.67 1.66 2gw9A15 ARG 16 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 2gw9A15 ARG 16 HD2 0.00 -0.06 -0.48 -0.04 3.22 2.64 2gw9A15 ARG 16 HD3 -0.00 0.06 0.01 -0.04 3.22 3.24 2gw9A15 VAL 17 H 0.01 0.15 0.15 -0.55 8.24 7.99 2gw9A15 VAL 17 HA 0.01 -0.00 0.46 -0.75 4.13 3.85 2gw9A15 VAL 17 HB 0.02 0.02 0.12 -0.04 2.12 2.24 2gw9A15 VAL 17 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.86 2gw9A15 VAL 17 HG23 0.03 -0.00 0.04 -0.04 0.95 0.97 2gw9A15 ARG 18 H 0.01 0.61 0.58 -0.55 8.46 9.11 2gw9A15 ARG 18 HA 0.02 0.16 0.82 -0.75 4.34 4.58 2gw9A15 ARG 18 HB2 -0.06 -0.02 0.04 -0.04 1.90 1.83 2gw9A15 ARG 18 HB3 0.01 0.03 0.01 -0.04 1.80 1.81 2gw9A15 ARG 18 HG2 0.05 -0.03 -0.08 -0.04 1.67 1.57 2gw9A15 ARG 18 HG3 0.11 -0.02 -0.14 -0.04 1.67 1.58 2gw9A15 ARG 18 HD2 0.00 0.02 0.02 -0.04 3.22 3.21 2gw9A15 ARG 18 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 2gw9A15 GLY 19 H 0.10 0.42 0.29 -0.55 8.43 8.70 2gw9A15 GLY 19 HA2 0.06 0.10 0.33 -0.51 4.01 4.00 2gw9A15 GLY 19 HA3 0.10 0.09 0.43 -0.51 4.01 4.11 2gw9A15 THR 20 H 0.06 0.24 0.19 -0.55 8.28 8.22 2gw9A15 THR 20 HA 0.09 0.08 1.13 -0.75 4.39 4.94 2gw9A15 THR 20 HB 0.05 0.05 0.04 -0.04 4.32 4.43 2gw9A15 THR 20 HG23 0.05 0.02 -0.07 -0.04 1.22 1.18 2gw9A15 CYS 21 H 0.12 0.67 0.31 -0.55 8.50 9.06 2gw9A15 CYS 21 HA -0.03 0.18 0.74 -0.75 4.58 4.72 2gw9A15 CYS 21 HB2 0.20 -0.07 -0.40 -0.04 2.97 2.67 2gw9A15 CYS 21 HB3 0.02 0.03 -0.17 -0.04 2.97 2.81 2gw9A15 GLY 22 H 0.13 0.48 0.26 -0.55 8.43 8.75 2gw9A15 GLY 22 HA2 0.04 0.09 0.27 -0.51 4.01 3.90 2gw9A15 GLY 22 HA3 0.04 0.10 0.42 -0.51 4.01 4.07 2gw9A15 ILE 23 H 0.09 0.19 0.11 -0.55 8.25 8.09 2gw9A15 ILE 23 HA 0.08 0.03 0.49 -0.75 4.18 4.03 2gw9A15 ILE 23 HB 0.11 0.02 0.18 -0.04 1.89 2.16 2gw9A15 ILE 23 HG12 0.04 0.04 0.05 -0.04 1.49 1.58 2gw9A15 ILE 23 HG13 0.04 0.01 0.05 -0.04 1.21 1.27 2gw9A15 ILE 23 HG23 0.06 0.01 -0.08 -0.04 0.93 0.89 2gw9A15 ILE 23 HD13 0.03 -0.01 0.08 -0.04 0.88 0.94 2gw9A15 ARG 24 H 0.06 0.18 0.31 -0.55 8.46 8.46 2gw9A15 ARG 24 HA -0.04 0.02 0.36 -0.75 4.34 3.92 2gw9A15 ARG 24 HB2 -0.03 0.32 0.15 -0.04 1.90 2.30 2gw9A15 ARG 24 HB3 -0.23 -0.06 0.24 -0.04 1.80 1.71 2gw9A15 ARG 24 HG2 -0.03 0.01 0.04 -0.04 1.67 1.65 2gw9A15 ARG 24 HG3 0.02 -0.08 -0.21 -0.04 1.67 1.35 2gw9A15 ARG 24 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 2gw9A15 ARG 24 HD3 0.02 0.05 -0.06 -0.04 3.22 3.19 2gw9A15 PHE 25 H 0.20 0.51 -0.24 -0.55 8.34 8.25 2gw9A15 PHE 25 HA 0.03 0.36 1.00 -0.75 4.62 5.25 2gw9A15 PHE 25 HB2 0.02 -0.11 -0.22 -0.04 3.15 2.79 2gw9A15 PHE 25 HB3 0.04 -0.02 -0.20 -0.04 3.06 2.84 2gw9A15 PHE 25 HD2 0.02 0.07 -0.47 -0.04 7.28 6.86 2gw9A15 PHE 25 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 2gw9A15 PHE 25 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 2gw9A15 LEU 26 H 0.12 0.88 0.34 -0.55 8.37 9.16 2gw9A15 LEU 26 HA 0.13 -0.03 1.17 -0.75 4.35 4.87 2gw9A15 LEU 26 HB2 0.06 -0.03 -0.03 -0.04 1.64 1.60 2gw9A15 LEU 26 HB3 0.08 0.16 0.03 -0.04 1.64 1.88 2gw9A15 LEU 26 HG 0.06 0.00 -0.13 -0.04 1.64 1.53 2gw9A15 LEU 26 HD13 0.02 0.01 -0.27 -0.04 0.93 0.65 2gw9A15 LEU 26 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2gw9A15 TYR 27 H 0.20 0.47 -0.07 -0.55 8.29 8.34 2gw9A15 TYR 27 HA 0.06 0.13 0.53 -0.75 4.56 4.52 2gw9A15 TYR 27 HB2 0.03 0.03 -0.33 -0.04 3.06 2.75 2gw9A15 TYR 27 HB3 0.02 -0.09 -0.07 -0.04 2.98 2.80 2gw9A15 TYR 27 HD2 0.02 -0.03 -0.29 -0.04 7.15 6.81 2gw9A15 TYR 27 HE2 -0.04 0.03 -0.23 -0.04 6.85 6.57 2gw9A15 CYS 28 H -0.01 0.75 0.31 -0.55 8.50 9.00 2gw9A15 CYS 28 HA -0.05 0.11 1.02 -0.75 4.58 4.90 2gw9A15 CYS 28 HB2 0.00 -0.00 -0.00 -0.04 2.97 2.93 2gw9A15 CYS 28 HB3 -0.01 0.02 -0.40 -0.04 2.97 2.54 2gw9A15 CYS 29 H -0.08 0.83 0.29 -0.55 8.50 8.99 2gw9A15 CYS 29 HA -0.12 0.18 1.15 -0.75 4.58 5.03 2gw9A15 CYS 29 HB2 -0.06 -0.01 0.16 -0.04 2.97 3.01 2gw9A15 CYS 29 HB3 -0.08 0.18 0.10 -0.04 2.97 3.12 2gw9A15 PRO 30 HA 0.01 -0.05 0.35 -0.51 4.44 4.24 2gw9A15 PRO 30 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 2gw9A15 PRO 30 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 2gw9A15 PRO 30 HG2 0.17 0.08 -0.01 -0.04 2.03 2.24 2gw9A15 PRO 30 HG3 0.09 -0.02 0.01 -0.04 2.03 2.08 2gw9A15 PRO 30 HD2 0.03 0.47 0.27 -0.04 3.68 4.41 2gw9A15 PRO 30 HD3 0.06 0.12 0.35 -0.04 3.65 4.15 2gw9A15 ARG 31 H 0.00 0.30 0.13 -0.55 8.46 8.33 2gw9A15 ARG 31 HA -0.00 0.13 0.51 -0.75 4.34 4.23 2gw9A15 ARG 31 HB2 0.00 0.18 0.24 -0.04 1.90 2.27 2gw9A15 ARG 31 HB3 0.00 -0.06 0.06 -0.04 1.80 1.76 2gw9A15 ARG 31 HG2 0.00 0.01 0.11 -0.04 1.67 1.75 2gw9A15 ARG 31 HG3 -0.00 -0.00 0.10 -0.04 1.67 1.73 2gw9A15 ARG 31 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 2gw9A15 ARG 31 HD3 0.00 0.00 0.04 -0.04 3.22 3.22 2gw9A15 ARG 32 H 0.01 -0.10 -0.36 -0.55 8.46 7.46 2gw9A15 ARG 32 HA 0.01 0.19 0.11 -0.75 4.34 3.89 2gw9A15 ARG 32 HB2 0.00 0.01 0.05 -0.04 1.90 1.92 2gw9A15 ARG 32 HB3 0.00 0.21 -0.13 -0.04 1.80 1.85 2gw9A15 ARG 32 HG2 0.00 -0.03 -0.17 -0.04 1.67 1.43 2gw9A15 ARG 32 HG3 0.00 -0.02 -0.03 -0.04 1.67 1.58 2gw9A15 ARG 32 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 2gw9A15 ARG 32 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13