============================================================================= 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 -7.183 -7.391 -11.958 -99.200 -91.000 TRP6 1 1.020 -4.821 -7.785 -12.049 -99.200 -91.000 TRP 14 1.040 -11.512 -6.503 2.653 -99.200 -91.000 TRP6 14 1.020 -13.603 -6.512 1.483 -99.200 -91.000 TRP 16 1.040 -6.012 4.041 0.841 -99.200 -91.000 TRP6 16 1.020 -6.410 4.385 3.179 -99.200 -91.000 HIS 30 0.900 7.057 -1.892 5.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqbA9 TRP 1 HA -0.05 -0.08 0.16 -0.75 4.62 3.90 1wqbA9 TRP 1 HB2 -0.03 -0.00 0.02 -0.04 3.23 3.18 1wqbA9 TRP 1 HB3 -0.03 -0.01 -0.10 -0.04 3.23 3.06 1wqbA9 TRP 1 HD1 -0.02 0.01 0.03 -0.04 7.22 7.20 1wqbA9 TRP 1 HE1 -0.02 0.00 0.01 -0.04 10.20 10.16 1wqbA9 TRP 1 HE3 -0.02 -0.01 -0.01 -0.04 7.59 7.51 1wqbA9 TRP 1 HZ2 -0.01 0.01 0.01 -0.04 7.44 7.41 1wqbA9 TRP 1 HZ3 -0.01 -0.00 0.02 -0.04 7.13 7.09 1wqbA9 TRP 1 HH2 -0.01 0.00 0.01 -0.04 7.19 7.16 1wqbA9 LEU 2 H -0.00 0.01 0.04 -0.55 8.37 7.87 1wqbA9 LEU 2 HA -0.05 0.08 0.32 -0.75 4.35 3.94 1wqbA9 LEU 2 HB2 0.14 0.05 0.15 -0.04 1.64 1.95 1wqbA9 LEU 2 HB3 0.01 -0.11 0.19 -0.04 1.64 1.70 1wqbA9 LEU 2 HG -0.34 -0.04 0.10 -0.04 1.64 1.32 1wqbA9 LEU 2 HD13 -0.18 0.01 0.05 -0.04 0.93 0.77 1wqbA9 LEU 2 HD23 -0.14 0.01 0.02 -0.04 0.89 0.73 1wqbA9 GLY 3 H 0.08 0.10 0.07 -0.55 8.43 8.14 1wqbA9 GLY 3 HA2 0.09 0.18 0.36 -0.51 4.01 4.13 1wqbA9 GLY 3 HA3 0.07 0.01 0.35 -0.51 4.01 3.94 1wqbA9 CYS 4 H 0.08 0.22 -0.06 -0.55 8.50 8.20 1wqbA9 CYS 4 HA 0.06 0.03 0.43 -0.75 4.58 4.35 1wqbA9 CYS 4 HB2 0.05 -0.01 -0.43 -0.04 2.97 2.54 1wqbA9 CYS 4 HB3 0.04 0.06 0.20 -0.04 2.97 3.23 1wqbA9 ALA 5 H 0.07 -0.00 -0.38 -0.55 8.40 7.55 1wqbA9 ALA 5 HA 0.05 0.11 0.35 -0.75 4.34 4.09 1wqbA9 ALA 5 HB3 0.07 0.00 0.06 -0.04 1.41 1.50 1wqbA9 ARG 6 H -0.01 0.14 0.16 -0.55 8.46 8.20 1wqbA9 ARG 6 HA 0.00 0.26 0.79 -0.75 4.34 4.64 1wqbA9 ARG 6 HB2 -0.05 -0.05 -0.09 -0.04 1.90 1.67 1wqbA9 ARG 6 HB3 -0.02 -0.00 0.04 -0.04 1.80 1.77 1wqbA9 ARG 6 HG2 -0.02 0.10 -0.15 -0.04 1.67 1.56 1wqbA9 ARG 6 HG3 -0.03 -0.17 -0.69 -0.04 1.67 0.75 1wqbA9 ARG 6 HD2 -0.08 -0.02 -0.10 -0.04 3.22 2.97 1wqbA9 ARG 6 HD3 -0.04 0.03 -0.07 -0.04 3.22 3.09 1wqbA9 VAL 7 H -0.01 0.19 0.02 -0.55 8.24 7.88 1wqbA9 VAL 7 HA 0.02 0.22 0.47 -0.75 4.13 4.09 1wqbA9 VAL 7 HB -0.01 -0.01 0.15 -0.04 2.12 2.21 1wqbA9 VAL 7 HG13 -0.02 0.02 -0.01 -0.04 0.97 0.92 1wqbA9 VAL 7 HG23 0.00 0.00 -0.11 -0.04 0.95 0.80 1wqbA9 LYS 8 H -0.00 0.12 -0.49 -0.55 8.42 7.49 1wqbA9 LYS 8 HA 0.02 0.07 0.23 -0.75 4.32 3.89 1wqbA9 LYS 8 HB2 -0.02 -0.05 -0.72 -0.04 1.87 1.04 1wqbA9 LYS 8 HB3 -0.03 -0.06 0.13 -0.04 1.79 1.79 1wqbA9 LYS 8 HG2 -0.00 -0.07 0.15 -0.04 1.46 1.49 1wqbA9 LYS 8 HG3 -0.02 0.22 0.27 -0.04 1.46 1.89 1wqbA9 LYS 8 HD2 -0.02 -0.05 0.05 -0.04 1.69 1.63 1wqbA9 LYS 8 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.64 1wqbA9 LYS 8 HE2 -0.03 0.07 0.05 -0.04 2.99 3.05 1wqbA9 LYS 8 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 1wqbA9 GLU 9 H -0.02 0.13 0.15 -0.55 8.60 8.31 1wqbA9 GLU 9 HA -0.16 0.19 0.91 -0.75 4.29 4.47 1wqbA9 GLU 9 HB2 -0.10 -0.19 0.02 -0.04 2.09 1.77 1wqbA9 GLU 9 HB3 -0.26 0.12 -0.01 -0.04 1.99 1.80 1wqbA9 GLU 9 HG2 -0.15 0.09 -0.13 -0.04 2.34 2.10 1wqbA9 GLU 9 HG3 -0.21 -0.00 -0.04 -0.04 2.34 2.05 1wqbA9 ALA 10 H -0.22 0.14 0.14 -0.55 8.40 7.91 1wqbA9 ALA 10 HA 0.03 0.38 0.57 -0.75 4.34 4.56 1wqbA9 ALA 10 HB3 -0.04 -0.00 0.15 -0.04 1.41 1.47 1wqbA9 CYS 11 H 0.11 0.36 0.22 -0.55 8.50 8.64 1wqbA9 CYS 11 HA 0.40 0.03 1.01 -0.75 4.58 5.26 1wqbA9 CYS 11 HB2 0.14 0.29 0.07 -0.04 2.97 3.43 1wqbA9 CYS 11 HB3 0.12 0.06 -0.02 -0.04 2.97 3.09 1wqbA9 GLY 12 H 0.18 -0.05 0.25 -0.55 8.43 8.27 1wqbA9 GLY 12 HA2 0.08 0.21 0.77 -0.51 4.01 4.56 1wqbA9 GLY 12 HA3 0.11 0.01 0.27 -0.51 4.01 3.89 1wqbA9 PRO 13 HA -0.03 0.13 0.41 -0.51 4.44 4.44 1wqbA9 PRO 13 HB2 0.36 0.06 -0.00 -0.04 2.28 2.66 1wqbA9 PRO 13 HB3 0.10 0.04 0.09 -0.04 2.02 2.20 1wqbA9 PRO 13 HG2 0.32 0.05 0.01 -0.04 2.03 2.37 1wqbA9 PRO 13 HG3 0.14 0.07 0.05 -0.04 2.03 2.26 1wqbA9 PRO 13 HD2 0.13 0.09 0.17 -0.04 3.68 4.03 1wqbA9 PRO 13 HD3 0.09 0.17 0.16 -0.04 3.65 4.03 1wqbA9 TRP 14 H 0.20 0.03 -0.38 -0.55 7.97 7.28 1wqbA9 TRP 14 HA -0.08 0.24 0.68 -0.75 4.62 4.71 1wqbA9 TRP 14 HB2 -0.06 -0.06 -0.01 -0.04 3.23 3.06 1wqbA9 TRP 14 HB3 -0.08 0.02 0.16 -0.04 3.23 3.29 1wqbA9 TRP 14 HD1 -0.03 -0.16 -0.39 -0.04 7.22 6.59 1wqbA9 TRP 14 HE1 -0.03 -0.03 -0.06 -0.04 10.20 10.04 1wqbA9 TRP 14 HE3 -0.06 -0.01 0.02 -0.04 7.59 7.50 1wqbA9 TRP 14 HZ2 -0.03 -0.02 -0.01 -0.04 7.44 7.34 1wqbA9 TRP 14 HZ3 -0.04 -0.01 0.00 -0.04 7.13 7.04 1wqbA9 TRP 14 HH2 -0.03 -0.02 -0.00 -0.04 7.19 7.10 1wqbA9 GLU 15 H -0.05 0.24 -0.36 -0.55 8.60 7.88 1wqbA9 GLU 15 HA -0.45 0.20 0.75 -0.75 4.29 4.04 1wqbA9 GLU 15 HB2 0.04 -0.22 0.05 -0.04 2.09 1.92 1wqbA9 GLU 15 HB3 -0.32 0.10 0.04 -0.04 1.99 1.77 1wqbA9 GLU 15 HG2 -0.14 0.01 -0.06 -0.04 2.34 2.11 1wqbA9 GLU 15 HG3 -0.17 0.32 -0.06 -0.04 2.34 2.38 1wqbA9 TRP 16 H 0.19 -0.13 0.26 -0.55 7.97 7.73 1wqbA9 TRP 16 HA 0.00 0.23 0.96 -0.75 4.62 5.05 1wqbA9 TRP 16 HB2 0.01 0.12 0.40 -0.04 3.23 3.73 1wqbA9 TRP 16 HB3 0.01 -0.04 0.08 -0.04 3.23 3.24 1wqbA9 TRP 16 HD1 0.01 -0.02 0.04 -0.04 7.22 7.21 1wqbA9 TRP 16 HE1 0.02 -0.02 -0.02 -0.04 10.20 10.14 1wqbA9 TRP 16 HE3 0.02 0.03 -0.10 -0.04 7.59 7.51 1wqbA9 TRP 16 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.40 1wqbA9 TRP 16 HZ3 0.02 -0.04 -0.04 -0.04 7.13 7.04 1wqbA9 TRP 16 HH2 0.02 -0.01 -0.00 -0.04 7.19 7.15 1wqbA9 PRO 17 HA 0.04 0.20 0.32 -0.51 4.44 4.49 1wqbA9 PRO 17 HB2 0.07 -0.28 -0.05 -0.04 2.28 1.98 1wqbA9 PRO 17 HB3 0.04 0.23 -0.19 -0.04 2.02 2.05 1wqbA9 PRO 17 HG2 0.12 -0.18 -0.07 -0.04 2.03 1.85 1wqbA9 PRO 17 HG3 0.08 0.21 0.03 -0.04 2.03 2.32 1wqbA9 PRO 17 HD2 0.31 0.09 0.16 -0.04 3.68 4.20 1wqbA9 PRO 17 HD3 0.09 0.30 0.14 -0.04 3.65 4.14 1wqbA9 CYS 18 H 0.06 0.17 -0.17 -0.55 8.50 8.02 1wqbA9 CYS 18 HA 0.06 -0.06 0.47 -0.75 4.58 4.29 1wqbA9 CYS 18 HB2 0.06 0.12 -0.57 -0.04 2.97 2.53 1wqbA9 CYS 18 HB3 0.04 0.07 -0.04 -0.04 2.97 3.00 1wqbA9 CYS 19 H 0.05 0.10 -0.09 -0.55 8.50 8.00 1wqbA9 CYS 19 HA 0.05 0.08 0.45 -0.75 4.58 4.41 1wqbA9 CYS 19 HB2 0.03 -0.02 -0.08 -0.04 2.97 2.86 1wqbA9 CYS 19 HB3 0.03 0.06 0.04 -0.04 2.97 3.06 1wqbA9 SER 20 H 0.05 0.05 0.20 -0.55 8.46 8.22 1wqbA9 SER 20 HA 0.05 0.09 0.49 -0.75 4.49 4.36 1wqbA9 SER 20 HB2 0.07 0.03 0.17 -0.04 3.95 4.18 1wqbA9 SER 20 HB3 0.05 -0.02 0.18 -0.04 3.93 4.10 1wqbA9 GLY 21 H 0.03 0.15 0.19 -0.55 8.43 8.26 1wqbA9 GLY 21 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 1wqbA9 GLY 21 HA3 0.02 0.11 0.59 -0.51 4.01 4.22 1wqbA9 LEU 22 H 0.03 0.17 -0.23 -0.55 8.37 7.80 1wqbA9 LEU 22 HA 0.04 0.14 0.83 -0.75 4.35 4.61 1wqbA9 LEU 22 HB2 0.04 0.27 -0.21 -0.04 1.64 1.70 1wqbA9 LEU 22 HB3 0.05 -0.06 -0.16 -0.04 1.64 1.42 1wqbA9 LEU 22 HG 0.03 -0.01 -0.68 -0.04 1.64 0.93 1wqbA9 LEU 22 HD13 0.03 -0.00 -0.34 -0.04 0.93 0.57 1wqbA9 LEU 22 HD23 0.03 -0.05 -0.27 -0.04 0.89 0.56 1wqbA9 LYS 23 H 0.07 0.55 -0.07 -0.55 8.42 8.40 1wqbA9 LYS 23 HA 0.03 0.11 0.76 -0.75 4.32 4.46 1wqbA9 LYS 23 HB2 0.03 0.01 -0.28 -0.04 1.87 1.59 1wqbA9 LYS 23 HB3 0.05 0.08 -0.09 -0.04 1.79 1.79 1wqbA9 LYS 23 HG2 0.01 0.08 -0.44 -0.04 1.46 1.07 1wqbA9 LYS 23 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 1wqbA9 LYS 23 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.56 1wqbA9 LYS 23 HD3 0.03 0.06 -0.09 -0.04 1.68 1.64 1wqbA9 LYS 23 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.87 1wqbA9 LYS 23 HE3 0.00 0.05 -0.11 -0.04 2.99 2.89 1wqbA9 CYS 24 H 0.02 0.18 0.02 -0.55 8.50 8.17 1wqbA9 CYS 24 HA -0.01 0.03 0.35 -0.75 4.58 4.20 1wqbA9 CYS 24 HB2 0.01 0.02 0.07 -0.04 2.97 3.03 1wqbA9 CYS 24 HB3 0.01 -0.01 -0.07 -0.04 2.97 2.86 1wqbA9 ASP 25 H -0.27 0.37 0.30 -0.55 8.40 8.24 1wqbA9 ASP 25 HA -0.10 0.17 0.48 -0.75 4.63 4.43 1wqbA9 ASP 25 HB2 -0.88 0.09 0.20 -0.04 2.71 2.08 1wqbA9 ASP 25 HB3 -0.54 -0.11 0.09 -0.04 2.70 2.10 1wqbA9 GLY 26 H -0.07 -0.00 -0.67 -0.55 8.43 7.14 1wqbA9 GLY 26 HA2 -0.01 0.03 0.23 -0.51 4.01 3.76 1wqbA9 GLY 26 HA3 -0.03 0.23 0.84 -0.51 4.01 4.55 1wqbA9 SER 27 H -0.08 -0.10 -0.07 -0.55 8.46 7.66 1wqbA9 SER 27 HA 0.03 0.18 0.71 -0.75 4.49 4.65 1wqbA9 SER 27 HB2 -0.03 -0.04 -0.02 -0.04 3.95 3.82 1wqbA9 SER 27 HB3 0.01 0.02 0.01 -0.04 3.93 3.93 1wqbA9 GLU 28 H -0.10 0.11 0.13 -0.55 8.60 8.20 1wqbA9 GLU 28 HA 0.02 0.19 0.73 -0.75 4.29 4.48 1wqbA9 GLU 28 HB2 0.07 -0.01 -0.06 -0.04 2.09 2.05 1wqbA9 GLU 28 HB3 0.09 0.07 -0.21 -0.04 1.99 1.90 1wqbA9 GLU 28 HG2 -0.01 -0.08 -0.41 -0.04 2.34 1.80 1wqbA9 GLU 28 HG3 0.01 0.05 -0.54 -0.04 2.34 1.82 1wqbA9 CYS 29 H 0.04 0.36 0.17 -0.55 8.50 8.53 1wqbA9 CYS 29 HA 0.06 -0.07 0.30 -0.75 4.58 4.12 1wqbA9 CYS 29 HB2 0.04 -0.15 0.41 -0.04 2.97 3.22 1wqbA9 CYS 29 HB3 0.05 0.06 0.04 -0.04 2.97 3.09 1wqbA9 HIS 30 H 0.14 0.16 -0.06 -0.55 8.41 8.10 1wqbA9 HIS 30 HA 0.00 0.17 0.80 -0.75 4.63 4.85 1wqbA9 HIS 30 HB2 0.01 0.23 0.27 -0.04 3.26 3.73 1wqbA9 HIS 30 HB3 0.01 0.13 0.14 -0.04 3.20 3.44 1wqbA9 HIS 30 HD2 0.00 0.07 -0.55 -0.04 6.97 6.45 1wqbA9 HIS 30 HE1 0.00 -0.01 0.02 -0.04 7.75 7.72 1wqbA9 PRO 31 HA 0.02 0.12 0.55 -0.51 4.44 4.62 1wqbA9 PRO 31 HB2 -0.01 -0.00 0.00 -0.04 2.28 2.23 1wqbA9 PRO 31 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 1wqbA9 PRO 31 HG2 -0.04 0.04 0.09 -0.04 2.03 2.07 1wqbA9 PRO 31 HG3 -0.09 0.04 0.09 -0.04 2.03 2.03 1wqbA9 PRO 31 HD2 -0.11 0.11 0.24 -0.04 3.68 3.89 1wqbA9 PRO 31 HD3 -0.22 0.16 0.22 -0.04 3.65 3.77 1wqbA9 GLN 32 H 0.02 0.31 0.19 -0.55 8.47 8.45 1wqbA9 GLN 32 HA 0.03 0.03 0.05 -0.75 4.36 3.72 1wqbA9 GLN 32 HB2 0.02 0.20 0.20 -0.04 2.15 2.53 1wqbA9 GLN 32 HB3 0.01 -0.04 0.06 -0.04 2.02 2.01 1wqbA9 GLN 32 HG2 0.02 -0.00 -0.26 -0.04 2.40 2.11 1wqbA9 GLN 32 HG3 0.02 -0.11 -0.04 -0.04 2.39 2.22 1wqbA9 GLN 32 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 1wqbA9 GLN 32 HE22 0.02 -0.05 -0.01 -0.04 7.69 7.60