============================================================================= 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 2.345 7.264 -15.841 -99.200 -91.000 TRP6 1 1.020 4.208 8.168 -17.049 -99.200 -91.000 TRP 14 1.040 -12.575 -4.895 3.690 -99.200 -91.000 TRP6 14 1.020 -13.734 -3.894 1.846 -99.200 -91.000 TRP 16 1.040 -6.661 3.422 0.433 -99.200 -91.000 TRP6 16 1.020 -8.267 4.050 -1.233 -99.200 -91.000 HIS 30 0.900 6.938 -1.976 5.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqbA12 TRP 1 HA -0.01 -0.02 0.13 -0.75 4.62 3.97 1wqbA12 TRP 1 HB2 -0.01 -0.00 0.06 -0.04 3.23 3.24 1wqbA12 TRP 1 HB3 -0.01 -0.01 0.11 -0.04 3.23 3.28 1wqbA12 TRP 1 HD1 -0.01 0.03 -0.30 -0.04 7.22 6.90 1wqbA12 TRP 1 HE1 -0.00 0.01 -0.04 -0.04 10.20 10.13 1wqbA12 TRP 1 HE3 -0.01 -0.01 0.02 -0.04 7.59 7.56 1wqbA12 TRP 1 HZ2 -0.00 0.00 -0.00 -0.04 7.44 7.40 1wqbA12 TRP 1 HZ3 -0.01 0.00 0.01 -0.04 7.13 7.09 1wqbA12 TRP 1 HH2 -0.00 0.00 0.00 -0.04 7.19 7.15 1wqbA12 LEU 2 H 0.18 0.12 -0.00 -0.55 8.37 8.12 1wqbA12 LEU 2 HA 0.12 0.04 0.35 -0.75 4.35 4.10 1wqbA12 LEU 2 HB2 0.04 0.10 -0.75 -0.04 1.64 1.00 1wqbA12 LEU 2 HB3 0.02 -0.11 -0.16 -0.04 1.64 1.35 1wqbA12 LEU 2 HG -0.04 0.06 0.21 -0.04 1.64 1.82 1wqbA12 LEU 2 HD13 -0.11 -0.02 -0.00 -0.04 0.93 0.76 1wqbA12 LEU 2 HD23 -0.00 -0.03 -0.08 -0.04 0.89 0.74 1wqbA12 GLY 3 H 0.05 0.14 0.06 -0.55 8.43 8.14 1wqbA12 GLY 3 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 1wqbA12 GLY 3 HA3 0.04 0.14 0.61 -0.51 4.01 4.28 1wqbA12 CYS 4 H -0.01 0.16 0.09 -0.55 8.50 8.20 1wqbA12 CYS 4 HA 0.04 0.15 0.46 -0.75 4.58 4.48 1wqbA12 CYS 4 HB2 0.02 -0.10 -0.13 -0.04 2.97 2.73 1wqbA12 CYS 4 HB3 0.02 0.17 -0.55 -0.04 2.97 2.56 1wqbA12 ALA 5 H 0.04 0.11 -0.16 -0.55 8.40 7.85 1wqbA12 ALA 5 HA -0.04 0.03 0.59 -0.75 4.34 4.16 1wqbA12 ALA 5 HB3 0.08 0.02 0.16 -0.04 1.41 1.62 1wqbA12 ARG 6 H -0.04 0.08 0.17 -0.55 8.46 8.11 1wqbA12 ARG 6 HA -0.02 0.16 0.47 -0.75 4.34 4.20 1wqbA12 ARG 6 HB2 -0.03 -0.04 0.08 -0.04 1.90 1.87 1wqbA12 ARG 6 HB3 -0.03 -0.08 0.12 -0.04 1.80 1.77 1wqbA12 ARG 6 HG2 -0.02 0.04 -0.01 -0.04 1.67 1.64 1wqbA12 ARG 6 HG3 -0.03 0.01 -0.14 -0.04 1.67 1.48 1wqbA12 ARG 6 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.14 1wqbA12 ARG 6 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.19 1wqbA12 VAL 7 H -0.03 0.14 0.03 -0.55 8.24 7.83 1wqbA12 VAL 7 HA -0.05 0.51 0.60 -0.75 4.13 4.43 1wqbA12 VAL 7 HB -0.03 0.00 0.02 -0.04 2.12 2.07 1wqbA12 VAL 7 HG13 -0.04 -0.01 0.09 -0.04 0.97 0.97 1wqbA12 VAL 7 HG23 -0.09 0.01 0.04 -0.04 0.95 0.87 1wqbA12 LYS 8 H -0.03 0.27 -0.24 -0.55 8.42 7.86 1wqbA12 LYS 8 HA -0.06 0.06 0.29 -0.75 4.32 3.85 1wqbA12 LYS 8 HB2 -0.04 -0.03 -0.82 -0.04 1.87 0.94 1wqbA12 LYS 8 HB3 -0.03 -0.04 -0.17 -0.04 1.79 1.51 1wqbA12 LYS 8 HG2 -0.03 -0.06 0.13 -0.04 1.46 1.45 1wqbA12 LYS 8 HG3 -0.05 0.18 0.21 -0.04 1.46 1.77 1wqbA12 LYS 8 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 1wqbA12 LYS 8 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.53 1wqbA12 LYS 8 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1wqbA12 LYS 8 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1wqbA12 GLU 9 H -0.02 0.00 -0.01 -0.55 8.60 8.02 1wqbA12 GLU 9 HA -0.01 0.10 0.58 -0.75 4.29 4.20 1wqbA12 GLU 9 HB2 -0.03 -0.17 0.18 -0.04 2.09 2.03 1wqbA12 GLU 9 HB3 -0.03 0.13 -0.05 -0.04 1.99 2.00 1wqbA12 GLU 9 HG2 -0.06 0.05 0.02 -0.04 2.34 2.30 1wqbA12 GLU 9 HG3 -0.09 -0.05 0.04 -0.04 2.34 2.20 1wqbA12 ALA 10 H 0.06 0.11 0.19 -0.55 8.40 8.22 1wqbA12 ALA 10 HA 0.09 0.25 0.63 -0.75 4.34 4.55 1wqbA12 ALA 10 HB3 0.13 -0.00 0.17 -0.04 1.41 1.66 1wqbA12 CYS 11 H 0.11 0.21 0.31 -0.55 8.50 8.59 1wqbA12 CYS 11 HA 0.24 0.13 0.91 -0.75 4.58 5.10 1wqbA12 CYS 11 HB2 0.11 0.06 0.18 -0.04 2.97 3.28 1wqbA12 CYS 11 HB3 0.13 0.08 0.02 -0.04 2.97 3.17 1wqbA12 GLY 12 H 0.08 0.48 0.32 -0.55 8.43 8.76 1wqbA12 GLY 12 HA2 0.05 0.06 0.27 -0.51 4.01 3.88 1wqbA12 GLY 12 HA3 0.07 0.14 0.55 -0.51 4.01 4.26 1wqbA12 PRO 13 HA -0.11 0.13 0.45 -0.51 4.44 4.39 1wqbA12 PRO 13 HB2 -0.09 0.06 0.05 -0.04 2.28 2.25 1wqbA12 PRO 13 HB3 -0.05 0.03 0.11 -0.04 2.02 2.07 1wqbA12 PRO 13 HG2 0.10 0.06 -0.00 -0.04 2.03 2.14 1wqbA12 PRO 13 HG3 0.03 0.07 0.06 -0.04 2.03 2.15 1wqbA12 PRO 13 HD2 0.07 0.14 0.20 -0.04 3.68 4.04 1wqbA12 PRO 13 HD3 0.03 0.15 0.16 -0.04 3.65 3.96 1wqbA12 TRP 14 H 0.10 -0.06 -0.50 -0.55 7.97 6.97 1wqbA12 TRP 14 HA -0.12 0.19 0.58 -0.75 4.62 4.52 1wqbA12 TRP 14 HB2 -0.06 -0.08 -0.22 -0.04 3.23 2.83 1wqbA12 TRP 14 HB3 -0.10 0.02 0.02 -0.04 3.23 3.13 1wqbA12 TRP 14 HD1 -0.04 -0.05 -0.10 -0.04 7.22 6.99 1wqbA12 TRP 14 HE1 -0.04 -0.03 -0.01 -0.04 10.20 10.08 1wqbA12 TRP 14 HE3 -0.18 0.03 0.06 -0.04 7.59 7.46 1wqbA12 TRP 14 HZ2 -0.04 -0.03 0.01 -0.04 7.44 7.34 1wqbA12 TRP 14 HZ3 -0.13 -0.01 -0.01 -0.04 7.13 6.95 1wqbA12 TRP 14 HH2 -0.06 -0.02 0.00 -0.04 7.19 7.07 1wqbA12 GLU 15 H 0.03 -0.02 -0.26 -0.55 8.60 7.80 1wqbA12 GLU 15 HA -0.25 0.19 0.78 -0.75 4.29 4.26 1wqbA12 GLU 15 HB2 0.06 -0.08 -0.24 -0.04 2.09 1.79 1wqbA12 GLU 15 HB3 0.12 -0.17 -0.04 -0.04 1.99 1.85 1wqbA12 GLU 15 HG2 0.20 0.09 -0.22 -0.04 2.34 2.36 1wqbA12 GLU 15 HG3 0.21 0.01 -0.05 -0.04 2.34 2.46 1wqbA12 TRP 16 H 0.11 0.03 0.24 -0.55 7.97 7.80 1wqbA12 TRP 16 HA 0.05 0.14 0.59 -0.75 4.62 4.64 1wqbA12 TRP 16 HB2 0.03 0.02 -0.02 -0.04 3.23 3.23 1wqbA12 TRP 16 HB3 0.03 -0.03 0.01 -0.04 3.23 3.19 1wqbA12 TRP 16 HD1 0.04 0.19 -0.12 -0.04 7.22 7.30 1wqbA12 TRP 16 HE1 0.04 -0.07 -0.01 -0.04 10.20 10.11 1wqbA12 TRP 16 HE3 0.04 -0.03 0.07 -0.04 7.59 7.63 1wqbA12 TRP 16 HZ2 0.04 -0.05 0.01 -0.04 7.44 7.40 1wqbA12 TRP 16 HZ3 0.04 -0.04 0.00 -0.04 7.13 7.10 1wqbA12 TRP 16 HH2 0.04 -0.05 0.01 -0.04 7.19 7.15 1wqbA12 PRO 17 HA 0.08 0.13 0.45 -0.51 4.44 4.59 1wqbA12 PRO 17 HB2 0.08 -0.05 0.17 -0.04 2.28 2.44 1wqbA12 PRO 17 HB3 0.07 0.07 0.12 -0.04 2.02 2.25 1wqbA12 PRO 17 HG2 0.16 -0.04 -0.02 -0.04 2.03 2.09 1wqbA12 PRO 17 HG3 0.18 0.10 0.05 -0.04 2.03 2.32 1wqbA12 PRO 17 HD2 0.59 0.09 0.13 -0.04 3.68 4.45 1wqbA12 PRO 17 HD3 0.35 0.18 0.13 -0.04 3.65 4.26 1wqbA12 CYS 18 H 0.05 0.26 0.16 -0.55 8.50 8.42 1wqbA12 CYS 18 HA 0.05 -0.06 0.71 -0.75 4.58 4.52 1wqbA12 CYS 18 HB2 0.06 -0.01 -0.45 -0.04 2.97 2.53 1wqbA12 CYS 18 HB3 0.03 0.08 -0.02 -0.04 2.97 3.02 1wqbA12 CYS 19 H 0.01 0.24 0.06 -0.55 8.50 8.27 1wqbA12 CYS 19 HA 0.01 0.03 0.27 -0.75 4.58 4.14 1wqbA12 CYS 19 HB2 -0.01 0.07 0.00 -0.04 2.97 3.00 1wqbA12 CYS 19 HB3 -0.02 0.09 0.05 -0.04 2.97 3.05 1wqbA12 SER 20 H -0.01 0.08 0.13 -0.55 8.46 8.11 1wqbA12 SER 20 HA -0.00 0.14 0.65 -0.75 4.49 4.52 1wqbA12 SER 20 HB2 -0.01 0.00 0.10 -0.04 3.95 4.00 1wqbA12 SER 20 HB3 -0.01 -0.00 0.12 -0.04 3.93 4.00 1wqbA12 GLY 21 H -0.00 0.15 0.16 -0.55 8.43 8.20 1wqbA12 GLY 21 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.78 1wqbA12 GLY 21 HA3 -0.01 0.12 0.59 -0.51 4.01 4.21 1wqbA12 LEU 22 H 0.01 0.10 -0.22 -0.55 8.37 7.72 1wqbA12 LEU 22 HA 0.03 0.23 0.67 -0.75 4.35 4.53 1wqbA12 LEU 22 HB2 0.01 0.08 -0.34 -0.04 1.64 1.35 1wqbA12 LEU 22 HB3 0.03 -0.08 -0.17 -0.04 1.64 1.38 1wqbA12 LEU 22 HG 0.01 0.17 -0.56 -0.04 1.64 1.21 1wqbA12 LEU 22 HD13 -0.01 -0.02 -0.29 -0.04 0.93 0.57 1wqbA12 LEU 22 HD23 0.00 -0.09 -0.49 -0.04 0.89 0.28 1wqbA12 LYS 23 H 0.06 0.49 0.04 -0.55 8.42 8.46 1wqbA12 LYS 23 HA 0.03 0.10 0.58 -0.75 4.32 4.27 1wqbA12 LYS 23 HB2 0.02 0.12 -0.29 -0.04 1.87 1.68 1wqbA12 LYS 23 HB3 0.03 -0.11 -0.09 -0.04 1.79 1.58 1wqbA12 LYS 23 HG2 0.01 0.03 -0.22 -0.04 1.46 1.23 1wqbA12 LYS 23 HG3 0.02 0.05 -0.19 -0.04 1.46 1.29 1wqbA12 LYS 23 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1wqbA12 LYS 23 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.56 1wqbA12 LYS 23 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 1wqbA12 LYS 23 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1wqbA12 CYS 24 H 0.04 0.19 0.03 -0.55 8.50 8.22 1wqbA12 CYS 24 HA 0.10 -0.02 0.23 -0.75 4.58 4.14 1wqbA12 CYS 24 HB2 0.05 0.06 0.06 -0.04 2.97 3.10 1wqbA12 CYS 24 HB3 0.04 0.05 -0.00 -0.04 2.97 3.02 1wqbA12 ASP 25 H 0.16 0.25 0.27 -0.55 8.40 8.54 1wqbA12 ASP 25 HA -0.05 0.15 0.48 -0.75 4.63 4.47 1wqbA12 ASP 25 HB2 -0.29 0.02 0.15 -0.04 2.71 2.56 1wqbA12 ASP 25 HB3 -0.37 0.09 0.21 -0.04 2.70 2.59 1wqbA12 GLY 26 H 0.06 -0.09 -0.41 -0.55 8.43 7.44 1wqbA12 GLY 26 HA2 0.03 0.05 0.21 -0.51 4.01 3.78 1wqbA12 GLY 26 HA3 0.02 0.20 0.69 -0.51 4.01 4.41 1wqbA12 SER 27 H 0.09 -0.10 0.01 -0.55 8.46 7.91 1wqbA12 SER 27 HA 0.07 0.25 0.77 -0.75 4.49 4.83 1wqbA12 SER 27 HB2 0.06 -0.03 -0.28 -0.04 3.95 3.67 1wqbA12 SER 27 HB3 0.08 -0.00 -0.00 -0.04 3.93 3.96 1wqbA12 GLU 28 H 0.14 0.10 0.13 -0.55 8.60 8.42 1wqbA12 GLU 28 HA 0.06 0.25 0.84 -0.75 4.29 4.69 1wqbA12 GLU 28 HB2 0.04 -0.06 0.01 -0.04 2.09 2.03 1wqbA12 GLU 28 HB3 -0.05 0.08 -0.25 -0.04 1.99 1.73 1wqbA12 GLU 28 HG2 0.00 0.29 -0.22 -0.04 2.34 2.37 1wqbA12 GLU 28 HG3 0.05 0.03 -0.37 -0.04 2.34 2.00 1wqbA12 CYS 29 H 0.05 0.54 0.15 -0.55 8.50 8.69 1wqbA12 CYS 29 HA 0.08 -0.14 0.22 -0.75 4.58 3.98 1wqbA12 CYS 29 HB2 0.03 0.04 0.23 -0.04 2.97 3.22 1wqbA12 CYS 29 HB3 0.02 0.09 -0.06 -0.04 2.97 2.98 1wqbA12 HIS 30 H 0.19 0.20 0.13 -0.55 8.41 8.39 1wqbA12 HIS 30 HA 0.01 0.16 0.64 -0.75 4.63 4.68 1wqbA12 HIS 30 HB2 0.01 0.20 0.28 -0.04 3.26 3.71 1wqbA12 HIS 30 HB3 0.01 -0.00 0.12 -0.04 3.20 3.28 1wqbA12 HIS 30 HD2 0.01 0.01 0.06 -0.04 6.97 7.00 1wqbA12 HIS 30 HE1 0.01 -0.06 0.00 -0.04 7.75 7.66 1wqbA12 PRO 31 HA 0.02 0.15 0.45 -0.51 4.44 4.55 1wqbA12 PRO 31 HB2 0.02 0.03 0.13 -0.04 2.28 2.42 1wqbA12 PRO 31 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 1wqbA12 PRO 31 HG2 0.07 0.04 -0.01 -0.04 2.03 2.09 1wqbA12 PRO 31 HG3 0.02 0.03 0.08 -0.04 2.03 2.11 1wqbA12 PRO 31 HD2 0.25 0.11 0.19 -0.04 3.68 4.19 1wqbA12 PRO 31 HD3 -0.07 0.15 0.21 -0.04 3.65 3.90 1wqbA12 GLN 32 H 0.10 0.06 -0.83 -0.55 8.47 7.26 1wqbA12 GLN 32 HA 0.02 0.17 0.10 -0.75 4.36 3.90 1wqbA12 GLN 32 HB2 0.02 -0.02 -0.01 -0.04 2.15 2.09 1wqbA12 GLN 32 HB3 0.02 0.24 -0.14 -0.04 2.02 2.10 1wqbA12 GLN 32 HG2 0.05 0.01 -0.32 -0.04 2.40 2.10 1wqbA12 GLN 32 HG3 0.06 -0.05 -0.11 -0.04 2.39 2.26 1wqbA12 GLN 32 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.88 1wqbA12 GLN 32 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.61