============================================================================= 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 1.493 6.950 -16.805 -99.200 -91.000 TRP6 1 1.020 0.739 7.761 -18.931 -99.200 -91.000 TRP 14 1.040 -12.045 -5.978 3.942 -99.200 -91.000 TRP6 14 1.020 -11.770 -7.657 5.629 -99.200 -91.000 TRP 16 1.040 -6.296 4.589 0.494 -99.200 -91.000 TRP6 16 1.020 -6.834 4.906 2.808 -99.200 -91.000 HIS 30 0.900 7.099 -2.559 5.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqbA8 TRP 1 HA 0.00 -0.08 0.16 -0.75 4.62 3.95 1wqbA8 TRP 1 HB2 0.01 0.03 -0.02 -0.04 3.23 3.21 1wqbA8 TRP 1 HB3 0.01 -0.08 -0.12 -0.04 3.23 2.99 1wqbA8 TRP 1 HD1 0.00 -0.09 0.04 -0.04 7.22 7.14 1wqbA8 TRP 1 HE1 0.00 0.00 0.01 -0.04 10.20 10.18 1wqbA8 TRP 1 HE3 0.00 0.02 0.01 -0.04 7.59 7.58 1wqbA8 TRP 1 HZ2 0.00 0.00 0.01 -0.04 7.44 7.41 1wqbA8 TRP 1 HZ3 0.00 0.01 0.00 -0.04 7.13 7.11 1wqbA8 TRP 1 HH2 0.00 0.01 0.00 -0.04 7.19 7.16 1wqbA8 LEU 2 H 0.22 0.02 0.05 -0.55 8.37 8.11 1wqbA8 LEU 2 HA 0.07 0.12 0.44 -0.75 4.35 4.23 1wqbA8 LEU 2 HB2 0.09 -0.01 0.15 -0.04 1.64 1.83 1wqbA8 LEU 2 HB3 0.09 -0.12 0.08 -0.04 1.64 1.65 1wqbA8 LEU 2 HG 0.04 -0.05 -0.01 -0.04 1.64 1.57 1wqbA8 LEU 2 HD13 0.04 0.00 -0.16 -0.04 0.93 0.78 1wqbA8 LEU 2 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 1wqbA8 GLY 3 H 0.14 -0.02 -0.00 -0.55 8.43 7.99 1wqbA8 GLY 3 HA2 0.07 -0.06 0.36 -0.51 4.01 3.86 1wqbA8 GLY 3 HA3 0.08 0.12 0.29 -0.51 4.01 3.99 1wqbA8 CYS 4 H 0.05 0.13 0.08 -0.55 8.50 8.21 1wqbA8 CYS 4 HA 0.06 0.20 0.48 -0.75 4.58 4.57 1wqbA8 CYS 4 HB2 0.05 -0.11 -0.08 -0.04 2.97 2.79 1wqbA8 CYS 4 HB3 0.05 0.19 -0.52 -0.04 2.97 2.65 1wqbA8 ALA 5 H 0.06 0.07 -0.08 -0.55 8.40 7.91 1wqbA8 ALA 5 HA 0.02 0.05 0.57 -0.75 4.34 4.23 1wqbA8 ALA 5 HB3 0.08 -0.02 -0.04 -0.04 1.41 1.39 1wqbA8 ARG 6 H -0.03 0.09 0.15 -0.55 8.46 8.12 1wqbA8 ARG 6 HA -0.01 0.14 0.59 -0.75 4.34 4.31 1wqbA8 ARG 6 HB2 -0.04 -0.02 0.07 -0.04 1.90 1.87 1wqbA8 ARG 6 HB3 -0.03 -0.06 0.14 -0.04 1.80 1.81 1wqbA8 ARG 6 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 1wqbA8 ARG 6 HG3 -0.00 0.02 -0.18 -0.04 1.67 1.47 1wqbA8 ARG 6 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 1wqbA8 ARG 6 HD3 -0.02 0.03 0.10 -0.04 3.22 3.29 1wqbA8 VAL 7 H -0.03 0.11 0.14 -0.55 8.24 7.91 1wqbA8 VAL 7 HA -0.06 0.33 0.51 -0.75 4.13 4.15 1wqbA8 VAL 7 HB -0.06 -0.22 0.23 -0.04 2.12 2.03 1wqbA8 VAL 7 HG13 -0.13 0.07 -0.05 -0.04 0.97 0.81 1wqbA8 VAL 7 HG23 -0.03 -0.01 0.11 -0.04 0.95 0.98 1wqbA8 LYS 8 H -0.06 0.06 -0.01 -0.55 8.42 7.86 1wqbA8 LYS 8 HA -0.08 0.03 0.28 -0.75 4.32 3.79 1wqbA8 LYS 8 HB2 -0.07 -0.06 -0.02 -0.04 1.87 1.68 1wqbA8 LYS 8 HB3 -0.08 0.04 0.02 -0.04 1.79 1.72 1wqbA8 LYS 8 HG2 -0.06 -0.07 0.10 -0.04 1.46 1.40 1wqbA8 LYS 8 HG3 -0.05 0.02 0.04 -0.04 1.46 1.43 1wqbA8 LYS 8 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 1wqbA8 LYS 8 HD3 -0.05 0.01 0.02 -0.04 1.68 1.63 1wqbA8 LYS 8 HE2 -0.05 -0.00 0.02 -0.04 2.99 2.91 1wqbA8 LYS 8 HE3 -0.07 0.02 0.06 -0.04 2.99 2.97 1wqbA8 GLU 9 H -0.08 -0.00 -1.12 -0.55 8.60 6.85 1wqbA8 GLU 9 HA -0.21 -0.02 0.53 -0.75 4.29 3.84 1wqbA8 GLU 9 HB2 -0.11 -0.25 0.08 -0.04 2.09 1.77 1wqbA8 GLU 9 HB3 -0.06 0.16 0.03 -0.04 1.99 2.08 1wqbA8 GLU 9 HG2 -0.15 -0.08 0.01 -0.04 2.34 2.09 1wqbA8 GLU 9 HG3 -0.24 0.12 -0.09 -0.04 2.34 2.09 1wqbA8 ALA 10 H -0.20 0.06 0.18 -0.55 8.40 7.88 1wqbA8 ALA 10 HA 0.02 0.20 0.53 -0.75 4.34 4.35 1wqbA8 ALA 10 HB3 0.04 -0.05 0.08 -0.04 1.41 1.44 1wqbA8 CYS 11 H 0.08 0.24 0.26 -0.55 8.50 8.54 1wqbA8 CYS 11 HA 0.25 0.21 0.82 -0.75 4.58 5.11 1wqbA8 CYS 11 HB2 0.12 0.27 -0.06 -0.04 2.97 3.26 1wqbA8 CYS 11 HB3 0.09 -0.08 -0.08 -0.04 2.97 2.86 1wqbA8 GLY 12 H 0.09 0.53 0.12 -0.55 8.43 8.62 1wqbA8 GLY 12 HA2 0.02 0.05 0.31 -0.51 4.01 3.89 1wqbA8 GLY 12 HA3 0.07 0.03 0.35 -0.51 4.01 3.95 1wqbA8 PRO 13 HA -0.27 0.13 0.48 -0.51 4.44 4.27 1wqbA8 PRO 13 HB2 -1.13 0.04 -0.00 -0.04 2.28 1.15 1wqbA8 PRO 13 HB3 -0.41 0.03 0.10 -0.04 2.02 1.70 1wqbA8 PRO 13 HG2 -0.19 0.03 0.05 -0.04 2.03 1.88 1wqbA8 PRO 13 HG3 -0.22 0.06 0.07 -0.04 2.03 1.90 1wqbA8 PRO 13 HD2 0.02 0.12 0.18 -0.04 3.68 3.97 1wqbA8 PRO 13 HD3 -0.06 0.17 0.17 -0.04 3.65 3.88 1wqbA8 TRP 14 H 0.07 0.09 -0.20 -0.55 7.97 7.38 1wqbA8 TRP 14 HA -0.05 0.23 0.80 -0.75 4.62 4.85 1wqbA8 TRP 14 HB2 -0.02 -0.04 0.01 -0.04 3.23 3.14 1wqbA8 TRP 14 HB3 -0.05 -0.00 0.16 -0.04 3.23 3.30 1wqbA8 TRP 14 HD1 -0.04 0.03 0.08 -0.04 7.22 7.25 1wqbA8 TRP 14 HE1 -0.02 -0.02 -0.01 -0.04 10.20 10.12 1wqbA8 TRP 14 HE3 -0.00 -0.00 -0.04 -0.04 7.59 7.50 1wqbA8 TRP 14 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 1wqbA8 TRP 14 HZ3 -0.00 -0.00 -0.02 -0.04 7.13 7.07 1wqbA8 TRP 14 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.12 1wqbA8 GLU 15 H 0.05 0.20 -0.40 -0.55 8.60 7.90 1wqbA8 GLU 15 HA -0.21 0.17 0.77 -0.75 4.29 4.26 1wqbA8 GLU 15 HB2 0.16 -0.02 -0.21 -0.04 2.09 1.99 1wqbA8 GLU 15 HB3 0.33 -0.00 0.15 -0.04 1.99 2.43 1wqbA8 GLU 15 HG2 0.08 0.06 -0.09 -0.04 2.34 2.34 1wqbA8 GLU 15 HG3 0.16 -0.20 -0.69 -0.04 2.34 1.56 1wqbA8 TRP 16 H 0.41 0.16 0.19 -0.55 7.97 8.18 1wqbA8 TRP 16 HA 0.03 0.02 0.40 -0.75 4.62 4.31 1wqbA8 TRP 16 HB2 0.02 0.23 0.09 -0.04 3.23 3.53 1wqbA8 TRP 16 HB3 0.01 -0.02 -0.00 -0.04 3.23 3.18 1wqbA8 TRP 16 HD1 0.01 0.00 0.01 -0.04 7.22 7.20 1wqbA8 TRP 16 HE1 0.01 -0.02 0.00 -0.04 10.20 10.16 1wqbA8 TRP 16 HE3 0.03 0.24 0.21 -0.04 7.59 8.03 1wqbA8 TRP 16 HZ2 0.01 -0.02 0.02 -0.04 7.44 7.41 1wqbA8 TRP 16 HZ3 0.03 0.00 0.06 -0.04 7.13 7.18 1wqbA8 TRP 16 HH2 0.02 -0.01 0.03 -0.04 7.19 7.18 1wqbA8 PRO 17 HA 0.07 0.18 0.46 -0.51 4.44 4.64 1wqbA8 PRO 17 HB2 0.06 -0.10 0.18 -0.04 2.28 2.38 1wqbA8 PRO 17 HB3 0.05 0.09 0.15 -0.04 2.02 2.26 1wqbA8 PRO 17 HG2 0.12 -0.07 -0.04 -0.04 2.03 2.00 1wqbA8 PRO 17 HG3 0.08 0.08 0.06 -0.04 2.03 2.20 1wqbA8 PRO 17 HD2 0.30 0.03 0.14 -0.04 3.68 4.10 1wqbA8 PRO 17 HD3 0.08 0.18 0.19 -0.04 3.65 4.06 1wqbA8 CYS 18 H 0.05 0.26 0.15 -0.55 8.50 8.41 1wqbA8 CYS 18 HA 0.05 -0.06 0.58 -0.75 4.58 4.40 1wqbA8 CYS 18 HB2 0.06 0.18 -0.43 -0.04 2.97 2.74 1wqbA8 CYS 18 HB3 0.04 0.04 -0.09 -0.04 2.97 2.92 1wqbA8 CYS 19 H 0.03 0.24 0.11 -0.55 8.50 8.34 1wqbA8 CYS 19 HA 0.03 0.10 0.30 -0.75 4.58 4.26 1wqbA8 CYS 19 HB2 0.02 0.10 0.06 -0.04 2.97 3.11 1wqbA8 CYS 19 HB3 0.02 -0.20 0.04 -0.04 2.97 2.79 1wqbA8 SER 20 H 0.02 0.12 0.17 -0.55 8.46 8.21 1wqbA8 SER 20 HA 0.01 0.25 0.64 -0.75 4.49 4.64 1wqbA8 SER 20 HB2 0.01 -0.00 0.02 -0.04 3.95 3.94 1wqbA8 SER 20 HB3 0.01 0.05 0.14 -0.04 3.93 4.09 1wqbA8 GLY 21 H 0.02 -0.04 -0.23 -0.55 8.43 7.63 1wqbA8 GLY 21 HA2 0.01 0.21 0.69 -0.51 4.01 4.41 1wqbA8 GLY 21 HA3 0.01 -0.04 0.29 -0.51 4.01 3.76 1wqbA8 LEU 22 H 0.02 0.20 -0.66 -0.55 8.37 7.38 1wqbA8 LEU 22 HA 0.03 0.17 0.80 -0.75 4.35 4.59 1wqbA8 LEU 22 HB2 0.02 0.08 -0.20 -0.04 1.64 1.50 1wqbA8 LEU 22 HB3 0.02 -0.06 -0.17 -0.04 1.64 1.39 1wqbA8 LEU 22 HG 0.02 -0.20 -0.45 -0.04 1.64 0.97 1wqbA8 LEU 22 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1wqbA8 LEU 22 HD23 0.01 0.11 -0.24 -0.04 0.89 0.74 1wqbA8 LYS 23 H 0.06 0.36 -0.03 -0.55 8.42 8.25 1wqbA8 LYS 23 HA 0.03 0.10 0.53 -0.75 4.32 4.23 1wqbA8 LYS 23 HB2 0.02 0.13 -0.30 -0.04 1.87 1.69 1wqbA8 LYS 23 HB3 0.05 -0.01 -0.07 -0.04 1.79 1.72 1wqbA8 LYS 23 HG2 0.02 -0.05 -0.18 -0.04 1.46 1.20 1wqbA8 LYS 23 HG3 0.02 0.07 -0.27 -0.04 1.46 1.24 1wqbA8 LYS 23 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 1wqbA8 LYS 23 HD3 0.00 -0.04 -0.08 -0.04 1.68 1.53 1wqbA8 LYS 23 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1wqbA8 LYS 23 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1wqbA8 CYS 24 H 0.04 0.18 -0.02 -0.55 8.50 8.16 1wqbA8 CYS 24 HA 0.10 0.28 0.45 -0.75 4.58 4.65 1wqbA8 CYS 24 HB2 0.04 -0.03 0.01 -0.04 2.97 2.95 1wqbA8 CYS 24 HB3 0.06 -0.04 -0.12 -0.04 2.97 2.83 1wqbA8 ASP 25 H 0.30 0.23 0.29 -0.55 8.40 8.68 1wqbA8 ASP 25 HA 0.01 0.17 0.61 -0.75 4.63 4.66 1wqbA8 ASP 25 HB2 -0.16 0.08 0.15 -0.04 2.71 2.74 1wqbA8 ASP 25 HB3 -0.23 -0.05 0.13 -0.04 2.70 2.51 1wqbA8 GLY 26 H 0.08 0.13 -0.68 -0.55 8.43 7.41 1wqbA8 GLY 26 HA2 0.05 0.04 0.29 -0.51 4.01 3.88 1wqbA8 GLY 26 HA3 0.06 0.11 0.58 -0.51 4.01 4.25 1wqbA8 SER 27 H 0.10 0.05 -0.03 -0.55 8.46 8.04 1wqbA8 SER 27 HA 0.08 0.21 0.62 -0.75 4.49 4.64 1wqbA8 SER 27 HB2 0.06 -0.04 -0.39 -0.04 3.95 3.53 1wqbA8 SER 27 HB3 0.04 -0.05 0.04 -0.04 3.93 3.93 1wqbA8 GLU 28 H 0.03 0.03 0.10 -0.55 8.60 8.22 1wqbA8 GLU 28 HA -0.02 0.33 0.47 -0.75 4.29 4.31 1wqbA8 GLU 28 HB2 -0.12 -0.13 0.01 -0.04 2.09 1.81 1wqbA8 GLU 28 HB3 -0.15 0.10 -0.19 -0.04 1.99 1.71 1wqbA8 GLU 28 HG2 -0.07 -0.07 -0.08 -0.04 2.34 2.08 1wqbA8 GLU 28 HG3 -0.07 0.26 -0.26 -0.04 2.34 2.24 1wqbA8 CYS 29 H -0.05 0.82 0.33 -0.55 8.50 9.05 1wqbA8 CYS 29 HA 0.03 -0.05 0.31 -0.75 4.58 4.12 1wqbA8 CYS 29 HB2 -0.02 0.20 -0.08 -0.04 2.97 3.02 1wqbA8 CYS 29 HB3 0.00 -0.12 -0.17 -0.04 2.97 2.64 1wqbA8 HIS 30 H 0.14 0.31 -0.03 -0.55 8.41 8.29 1wqbA8 HIS 30 HA 0.00 0.08 0.50 -0.75 4.63 4.46 1wqbA8 HIS 30 HB2 0.01 0.32 0.26 -0.04 3.26 3.81 1wqbA8 HIS 30 HB3 0.00 0.05 -0.08 -0.04 3.20 3.13 1wqbA8 HIS 30 HD2 0.00 0.06 0.02 -0.04 6.97 7.00 1wqbA8 HIS 30 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.64 1wqbA8 PRO 31 HA 0.03 0.05 0.48 -0.51 4.44 4.49 1wqbA8 PRO 31 HB2 0.03 0.14 0.05 -0.04 2.28 2.46 1wqbA8 PRO 31 HB3 0.01 -0.05 0.12 -0.04 2.02 2.06 1wqbA8 PRO 31 HG2 0.06 0.05 0.16 -0.04 2.03 2.26 1wqbA8 PRO 31 HG3 0.02 -0.02 0.12 -0.04 2.03 2.11 1wqbA8 PRO 31 HD2 0.15 0.07 0.21 -0.04 3.68 4.07 1wqbA8 PRO 31 HD3 -0.03 0.15 0.25 -0.04 3.65 3.97 1wqbA8 GLN 32 H 0.03 0.25 0.15 -0.55 8.47 8.36 1wqbA8 GLN 32 HA 0.03 0.06 0.05 -0.75 4.36 3.73 1wqbA8 GLN 32 HB2 0.02 0.13 -0.03 -0.04 2.15 2.23 1wqbA8 GLN 32 HB3 0.01 -0.03 0.02 -0.04 2.02 1.99 1wqbA8 GLN 32 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 1wqbA8 GLN 32 HG3 0.01 -0.01 -0.00 -0.04 2.39 2.34 1wqbA8 GLN 32 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.83 1wqbA8 GLN 32 HE22 0.01 0.02 -0.11 -0.04 7.69 7.57