============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 1 1.040 -4.740 2.610 -12.982 -99.200 -91.000 TRP6 1 1.020 -5.582 3.849 -11.115 -99.200 -91.000 TRP 14 1.040 -10.866 -3.249 5.036 -99.200 -91.000 TRP6 14 1.020 -12.757 -1.793 4.811 -99.200 -91.000 TRP 16 1.040 -4.146 1.789 -2.863 -99.200 -91.000 TRP6 16 1.020 -5.865 3.038 -3.969 -99.200 -91.000 HIS 30 0.900 6.277 -2.420 6.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqbA6 TRP 1 HA -0.00 -0.11 0.21 -0.75 4.62 3.97 1wqbA6 TRP 1 HB2 -0.03 0.01 0.04 -0.04 3.23 3.21 1wqbA6 TRP 1 HB3 -0.02 0.07 -0.08 -0.04 3.23 3.16 1wqbA6 TRP 1 HD1 0.00 0.00 0.08 -0.04 7.22 7.26 1wqbA6 TRP 1 HE1 0.02 0.01 0.04 -0.04 10.20 10.22 1wqbA6 TRP 1 HE3 -0.01 0.04 0.00 -0.04 7.59 7.58 1wqbA6 TRP 1 HZ2 0.04 -0.01 0.02 -0.04 7.44 7.45 1wqbA6 TRP 1 HZ3 0.22 -0.01 0.00 -0.04 7.13 7.31 1wqbA6 TRP 1 HH2 0.11 -0.01 -0.00 -0.04 7.19 7.25 1wqbA6 LEU 2 H -0.28 0.07 0.10 -0.55 8.37 7.71 1wqbA6 LEU 2 HA -0.08 0.13 0.61 -0.75 4.35 4.25 1wqbA6 LEU 2 HB2 -0.22 -0.03 0.11 -0.04 1.64 1.46 1wqbA6 LEU 2 HB3 -0.13 -0.00 0.04 -0.04 1.64 1.51 1wqbA6 LEU 2 HG -0.03 0.05 -0.05 -0.04 1.64 1.57 1wqbA6 LEU 2 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1wqbA6 LEU 2 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.82 1wqbA6 GLY 3 H -1.15 -0.01 -0.05 -0.55 8.43 6.68 1wqbA6 GLY 3 HA2 -0.37 0.06 0.51 -0.51 4.01 3.69 1wqbA6 GLY 3 HA3 -1.05 -0.01 0.32 -0.51 4.01 2.76 1wqbA6 CYS 4 H -0.07 0.24 0.24 -0.55 8.50 8.35 1wqbA6 CYS 4 HA 0.62 0.14 0.60 -0.75 4.58 5.19 1wqbA6 CYS 4 HB2 0.28 -0.31 -0.20 -0.04 2.97 2.70 1wqbA6 CYS 4 HB3 0.15 0.18 -0.41 -0.04 2.97 2.85 1wqbA6 ALA 5 H 0.52 0.00 0.04 -0.55 8.40 8.42 1wqbA6 ALA 5 HA -0.12 0.15 0.52 -0.75 4.34 4.14 1wqbA6 ALA 5 HB3 0.04 -0.03 0.16 -0.04 1.41 1.54 1wqbA6 ARG 6 H -0.03 0.08 0.22 -0.55 8.46 8.17 1wqbA6 ARG 6 HA -0.00 0.19 0.59 -0.75 4.34 4.36 1wqbA6 ARG 6 HB2 -0.05 -0.06 -0.06 -0.04 1.90 1.69 1wqbA6 ARG 6 HB3 -0.04 -0.06 0.13 -0.04 1.80 1.79 1wqbA6 ARG 6 HG2 -0.03 0.18 -0.02 -0.04 1.67 1.76 1wqbA6 ARG 6 HG3 -0.05 -0.07 -0.71 -0.04 1.67 0.80 1wqbA6 ARG 6 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.05 1wqbA6 ARG 6 HD3 -0.04 0.03 -0.03 -0.04 3.22 3.13 1wqbA6 VAL 7 H -0.03 0.19 0.07 -0.55 8.24 7.91 1wqbA6 VAL 7 HA -0.07 0.51 0.71 -0.75 4.13 4.53 1wqbA6 VAL 7 HB -0.06 0.07 0.21 -0.04 2.12 2.31 1wqbA6 VAL 7 HG13 -0.02 -0.00 -0.02 -0.04 0.97 0.89 1wqbA6 VAL 7 HG23 -0.04 -0.01 0.12 -0.04 0.95 0.98 1wqbA6 LYS 8 H -0.07 0.20 -0.18 -0.55 8.42 7.82 1wqbA6 LYS 8 HA -0.09 0.08 0.30 -0.75 4.32 3.87 1wqbA6 LYS 8 HB2 -0.06 -0.01 -0.79 -0.04 1.87 0.97 1wqbA6 LYS 8 HB3 -0.06 -0.04 -0.17 -0.04 1.79 1.48 1wqbA6 LYS 8 HG2 -0.06 -0.03 0.18 -0.04 1.46 1.50 1wqbA6 LYS 8 HG3 -0.05 0.08 0.14 -0.04 1.46 1.59 1wqbA6 LYS 8 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.55 1wqbA6 LYS 8 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.62 1wqbA6 LYS 8 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 1wqbA6 LYS 8 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.82 1wqbA6 GLU 9 H -0.07 -0.05 0.05 -0.55 8.60 7.98 1wqbA6 GLU 9 HA -0.09 0.12 0.59 -0.75 4.29 4.15 1wqbA6 GLU 9 HB2 -0.10 -0.27 0.24 -0.04 2.09 1.92 1wqbA6 GLU 9 HB3 -0.18 0.09 -0.02 -0.04 1.99 1.84 1wqbA6 GLU 9 HG2 -0.14 0.07 0.02 -0.04 2.34 2.25 1wqbA6 GLU 9 HG3 -0.13 -0.01 -0.01 -0.04 2.34 2.15 1wqbA6 ALA 10 H -0.07 0.14 0.20 -0.55 8.40 8.13 1wqbA6 ALA 10 HA -0.01 0.23 0.56 -0.75 4.34 4.37 1wqbA6 ALA 10 HB3 -0.03 -0.01 0.18 -0.04 1.41 1.51 1wqbA6 CYS 11 H 0.03 0.22 0.41 -0.55 8.50 8.61 1wqbA6 CYS 11 HA 0.07 0.05 0.96 -0.75 4.58 4.91 1wqbA6 CYS 11 HB2 0.25 -0.09 0.03 -0.04 2.97 3.11 1wqbA6 CYS 11 HB3 0.09 -0.05 0.11 -0.04 2.97 3.08 1wqbA6 GLY 12 H 0.04 -0.15 0.22 -0.55 8.43 7.99 1wqbA6 GLY 12 HA2 0.08 0.26 0.83 -0.51 4.01 4.67 1wqbA6 GLY 12 HA3 0.05 -0.02 0.29 -0.51 4.01 3.82 1wqbA6 PRO 13 HA 0.09 0.20 0.42 -0.51 4.44 4.63 1wqbA6 PRO 13 HB2 0.17 0.06 -0.00 -0.04 2.28 2.47 1wqbA6 PRO 13 HB3 0.11 0.07 0.08 -0.04 2.02 2.24 1wqbA6 PRO 13 HG2 0.40 -0.07 0.14 -0.04 2.03 2.46 1wqbA6 PRO 13 HG3 0.17 0.10 0.08 -0.04 2.03 2.34 1wqbA6 PRO 13 HD2 0.28 0.08 0.19 -0.04 3.68 4.19 1wqbA6 PRO 13 HD3 0.15 0.20 0.16 -0.04 3.65 4.12 1wqbA6 TRP 14 H 0.53 0.12 -0.01 -0.55 7.97 8.07 1wqbA6 TRP 14 HA 0.01 0.20 0.55 -0.75 4.62 4.63 1wqbA6 TRP 14 HB2 0.02 0.03 0.13 -0.04 3.23 3.37 1wqbA6 TRP 14 HB3 0.02 -0.03 0.06 -0.04 3.23 3.24 1wqbA6 TRP 14 HD1 0.03 -0.06 0.03 -0.04 7.22 7.18 1wqbA6 TRP 14 HE1 0.03 0.00 -0.05 -0.04 10.20 10.15 1wqbA6 TRP 14 HE3 0.02 0.02 0.06 -0.04 7.59 7.66 1wqbA6 TRP 14 HZ2 0.03 -0.01 -0.03 -0.04 7.44 7.39 1wqbA6 TRP 14 HZ3 0.03 0.00 0.01 -0.04 7.13 7.13 1wqbA6 TRP 14 HH2 0.03 -0.01 -0.01 -0.04 7.19 7.16 1wqbA6 GLU 15 H -0.17 0.05 -1.10 -0.55 8.60 6.84 1wqbA6 GLU 15 HA -0.59 0.21 0.80 -0.75 4.29 3.96 1wqbA6 GLU 15 HB2 -0.71 0.03 -0.07 -0.04 2.09 1.30 1wqbA6 GLU 15 HB3 -0.17 -0.25 0.16 -0.04 1.99 1.69 1wqbA6 GLU 15 HG2 0.06 0.05 0.00 -0.04 2.34 2.41 1wqbA6 GLU 15 HG3 -0.24 0.05 0.01 -0.04 2.34 2.11 1wqbA6 TRP 16 H 0.11 -0.14 0.17 -0.55 7.97 7.56 1wqbA6 TRP 16 HA -0.05 0.27 0.90 -0.75 4.62 4.98 1wqbA6 TRP 16 HB2 -0.08 0.02 0.05 -0.04 3.23 3.18 1wqbA6 TRP 16 HB3 -0.05 -0.07 0.16 -0.04 3.23 3.23 1wqbA6 TRP 16 HD1 -0.00 -0.07 -0.02 -0.04 7.22 7.08 1wqbA6 TRP 16 HE1 0.02 -0.24 0.01 -0.04 10.20 9.94 1wqbA6 TRP 16 HE3 -0.05 0.02 -0.08 -0.04 7.59 7.44 1wqbA6 TRP 16 HZ2 0.15 0.10 -0.08 -0.04 7.44 7.57 1wqbA6 TRP 16 HZ3 0.02 0.00 -0.02 -0.04 7.13 7.09 1wqbA6 TRP 16 HH2 0.21 0.00 -0.04 -0.04 7.19 7.32 1wqbA6 PRO 17 HA -0.04 0.13 0.43 -0.51 4.44 4.46 1wqbA6 PRO 17 HB2 -0.12 0.12 0.02 -0.04 2.28 2.26 1wqbA6 PRO 17 HB3 -0.13 0.02 0.09 -0.04 2.02 1.96 1wqbA6 PRO 17 HG2 -0.46 0.08 0.04 -0.04 2.03 1.65 1wqbA6 PRO 17 HG3 -0.35 0.03 0.06 -0.04 2.03 1.74 1wqbA6 PRO 17 HD2 -1.51 0.00 0.24 -0.04 3.68 2.37 1wqbA6 PRO 17 HD3 -0.46 0.27 0.19 -0.04 3.65 3.61 1wqbA6 CYS 18 H -0.09 -0.05 -0.32 -0.55 8.50 7.50 1wqbA6 CYS 18 HA 0.43 -0.23 0.30 -0.75 4.58 4.33 1wqbA6 CYS 18 HB2 0.16 0.01 -0.51 -0.04 2.97 2.59 1wqbA6 CYS 18 HB3 0.09 0.35 0.16 -0.04 2.97 3.53 1wqbA6 CYS 19 H 0.12 -0.01 0.00 -0.55 8.50 8.06 1wqbA6 CYS 19 HA 0.07 0.19 0.35 -0.75 4.58 4.43 1wqbA6 CYS 19 HB2 0.04 -0.07 -0.07 -0.04 2.97 2.83 1wqbA6 CYS 19 HB3 0.03 -0.03 0.12 -0.04 2.97 3.05 1wqbA6 SER 20 H 0.03 0.13 0.15 -0.55 8.46 8.22 1wqbA6 SER 20 HA 0.02 0.24 0.59 -0.75 4.49 4.59 1wqbA6 SER 20 HB2 0.02 -0.06 0.17 -0.04 3.95 4.04 1wqbA6 SER 20 HB3 0.02 0.02 0.01 -0.04 3.93 3.93 1wqbA6 GLY 21 H 0.02 0.01 -0.00 -0.55 8.43 7.91 1wqbA6 GLY 21 HA2 0.02 0.17 0.52 -0.51 4.01 4.21 1wqbA6 GLY 21 HA3 0.01 -0.04 0.31 -0.51 4.01 3.79 1wqbA6 LEU 22 H 0.03 0.08 -1.08 -0.55 8.37 6.85 1wqbA6 LEU 22 HA 0.04 0.05 0.64 -0.75 4.35 4.33 1wqbA6 LEU 22 HB2 0.05 -0.02 -0.21 -0.04 1.64 1.42 1wqbA6 LEU 22 HB3 0.06 -0.03 -0.17 -0.04 1.64 1.45 1wqbA6 LEU 22 HG 0.02 0.01 -0.35 -0.04 1.64 1.29 1wqbA6 LEU 22 HD13 0.04 -0.09 -0.21 -0.04 0.93 0.62 1wqbA6 LEU 22 HD23 0.02 -0.00 -0.50 -0.04 0.89 0.37 1wqbA6 LYS 23 H 0.06 0.21 -0.15 -0.55 8.42 7.98 1wqbA6 LYS 23 HA 0.05 0.13 0.55 -0.75 4.32 4.31 1wqbA6 LYS 23 HB2 0.04 0.09 -0.28 -0.04 1.87 1.67 1wqbA6 LYS 23 HB3 0.07 0.17 -0.11 -0.04 1.79 1.88 1wqbA6 LYS 23 HG2 0.05 -0.04 -0.33 -0.04 1.46 1.10 1wqbA6 LYS 23 HG3 0.03 0.01 -0.08 -0.04 1.46 1.38 1wqbA6 LYS 23 HD2 0.04 0.04 -0.12 -0.04 1.69 1.61 1wqbA6 LYS 23 HD3 0.01 -0.05 -0.08 -0.04 1.68 1.52 1wqbA6 LYS 23 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 1wqbA6 LYS 23 HE3 0.02 0.04 -0.06 -0.04 2.99 2.95 1wqbA6 CYS 24 H 0.07 0.25 -0.02 -0.55 8.50 8.26 1wqbA6 CYS 24 HA 0.12 -0.17 0.38 -0.75 4.58 4.15 1wqbA6 CYS 24 HB2 0.08 0.09 0.03 -0.04 2.97 3.13 1wqbA6 CYS 24 HB3 0.08 0.02 -0.08 -0.04 2.97 2.95 1wqbA6 ASP 25 H 0.21 0.16 0.11 -0.55 8.40 8.34 1wqbA6 ASP 25 HA 0.04 0.16 0.76 -0.75 4.63 4.84 1wqbA6 ASP 25 HB2 0.00 0.12 0.05 -0.04 2.71 2.84 1wqbA6 ASP 25 HB3 -0.10 -0.04 0.18 -0.04 2.70 2.70 1wqbA6 GLY 26 H 0.07 0.23 -0.14 -0.55 8.43 8.03 1wqbA6 GLY 26 HA2 0.04 0.03 0.36 -0.51 4.01 3.93 1wqbA6 GLY 26 HA3 0.06 0.19 0.91 -0.51 4.01 4.66 1wqbA6 SER 27 H 0.14 0.06 -0.07 -0.55 8.46 8.05 1wqbA6 SER 27 HA 0.07 0.17 0.55 -0.75 4.49 4.52 1wqbA6 SER 27 HB2 0.04 -0.02 -0.03 -0.04 3.95 3.90 1wqbA6 SER 27 HB3 0.06 0.14 -0.13 -0.04 3.93 3.96 1wqbA6 GLU 28 H 0.11 0.03 0.09 -0.55 8.60 8.29 1wqbA6 GLU 28 HA -0.02 0.17 0.77 -0.75 4.29 4.46 1wqbA6 GLU 28 HB2 -0.06 -0.04 0.04 -0.04 2.09 1.99 1wqbA6 GLU 28 HB3 -0.18 0.07 -0.21 -0.04 1.99 1.64 1wqbA6 GLU 28 HG2 -0.05 0.09 -0.33 -0.04 2.34 2.01 1wqbA6 GLU 28 HG3 -0.01 -0.06 -0.26 -0.04 2.34 1.97 1wqbA6 CYS 29 H -0.02 0.45 0.20 -0.55 8.50 8.59 1wqbA6 CYS 29 HA 0.06 -0.06 0.27 -0.75 4.58 4.09 1wqbA6 CYS 29 HB2 -0.01 -0.06 0.42 -0.04 2.97 3.27 1wqbA6 CYS 29 HB3 0.02 -0.01 0.02 -0.04 2.97 2.96 1wqbA6 HIS 30 H 0.16 0.14 0.09 -0.55 8.41 8.26 1wqbA6 HIS 30 HA 0.01 0.10 0.74 -0.75 4.63 4.73 1wqbA6 HIS 30 HB2 0.02 0.13 0.35 -0.04 3.26 3.73 1wqbA6 HIS 30 HB3 0.01 0.06 0.07 -0.04 3.20 3.30 1wqbA6 HIS 30 HD2 0.01 0.01 0.06 -0.04 6.97 7.01 1wqbA6 HIS 30 HE1 0.01 -0.12 0.05 -0.04 7.75 7.64 1wqbA6 PRO 31 HA 0.04 0.02 0.38 -0.51 4.44 4.37 1wqbA6 PRO 31 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 1wqbA6 PRO 31 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 1wqbA6 PRO 31 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 1wqbA6 PRO 31 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1wqbA6 PRO 31 HD2 0.05 0.10 0.26 -0.04 3.68 4.05 1wqbA6 PRO 31 HD3 -0.05 0.19 0.25 -0.04 3.65 4.00 1wqbA6 GLN 32 H 0.03 0.26 0.09 -0.55 8.47 8.30 1wqbA6 GLN 32 HA 0.03 0.12 0.13 -0.75 4.36 3.89 1wqbA6 GLN 32 HB2 0.02 -0.01 0.05 -0.04 2.15 2.16 1wqbA6 GLN 32 HB3 0.02 0.14 0.03 -0.04 2.02 2.17 1wqbA6 GLN 32 HG2 0.02 0.01 0.11 -0.04 2.40 2.50 1wqbA6 GLN 32 HG3 0.02 -0.03 0.01 -0.04 2.39 2.35 1wqbA6 GLN 32 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 1wqbA6 GLN 32 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66