============================================================================= 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 0.138 3.084 -14.717 -99.200 -91.000 TRP6 1 1.020 -0.082 0.707 -14.499 -99.200 -91.000 TRP 14 1.040 -12.371 -4.084 0.955 -99.200 -91.000 TRP6 14 1.020 -14.343 -3.815 -0.379 -99.200 -91.000 TRP 16 1.040 -5.901 2.487 0.908 -99.200 -91.000 TRP6 16 1.020 -4.878 4.614 1.315 -99.200 -91.000 HIS 30 0.900 7.499 -3.156 5.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wqbA4 TRP 1 HA -0.00 -0.05 0.14 -0.75 4.62 3.96 1wqbA4 TRP 1 HB2 -0.00 0.01 -0.14 -0.04 3.23 3.06 1wqbA4 TRP 1 HB3 -0.00 -0.02 0.04 -0.04 3.23 3.21 1wqbA4 TRP 1 HD1 -0.00 -0.01 0.02 -0.04 7.22 7.19 1wqbA4 TRP 1 HE1 -0.00 0.00 0.01 -0.04 10.20 10.16 1wqbA4 TRP 1 HE3 -0.00 -0.00 -0.06 -0.04 7.59 7.49 1wqbA4 TRP 1 HZ2 -0.00 0.00 0.00 -0.04 7.44 7.40 1wqbA4 TRP 1 HZ3 -0.00 -0.00 -0.01 -0.04 7.13 7.07 1wqbA4 TRP 1 HH2 -0.00 0.01 0.00 -0.04 7.19 7.15 1wqbA4 LEU 2 H 0.21 0.09 0.07 -0.55 8.37 8.19 1wqbA4 LEU 2 HA 0.08 0.04 0.57 -0.75 4.35 4.29 1wqbA4 LEU 2 HB2 0.09 -0.03 0.18 -0.04 1.64 1.84 1wqbA4 LEU 2 HB3 0.07 0.04 0.02 -0.04 1.64 1.72 1wqbA4 LEU 2 HG 0.05 0.02 -0.02 -0.04 1.64 1.66 1wqbA4 LEU 2 HD13 0.05 -0.00 0.00 -0.04 0.93 0.94 1wqbA4 LEU 2 HD23 0.05 0.00 -0.01 -0.04 0.89 0.90 1wqbA4 GLY 3 H 0.09 0.12 0.20 -0.55 8.43 8.29 1wqbA4 GLY 3 HA2 0.09 -0.01 0.32 -0.51 4.01 3.90 1wqbA4 GLY 3 HA3 0.10 0.12 0.56 -0.51 4.01 4.28 1wqbA4 CYS 4 H 0.07 0.06 0.08 -0.55 8.50 8.16 1wqbA4 CYS 4 HA 0.04 0.26 0.67 -0.75 4.58 4.80 1wqbA4 CYS 4 HB2 -0.02 -0.04 -0.06 -0.04 2.97 2.80 1wqbA4 CYS 4 HB3 0.05 0.02 -0.07 -0.04 2.97 2.92 1wqbA4 ALA 5 H -0.11 -0.05 0.30 -0.55 8.40 8.00 1wqbA4 ALA 5 HA -0.22 0.08 0.84 -0.75 4.34 4.29 1wqbA4 ALA 5 HB3 -0.56 0.07 -0.24 -0.04 1.41 0.64 1wqbA4 ARG 6 H -0.16 0.11 0.10 -0.55 8.46 7.96 1wqbA4 ARG 6 HA -0.11 0.15 0.61 -0.75 4.34 4.23 1wqbA4 ARG 6 HB2 -0.09 -0.03 0.02 -0.04 1.90 1.75 1wqbA4 ARG 6 HB3 -0.08 -0.03 0.08 -0.04 1.80 1.72 1wqbA4 ARG 6 HG2 -0.08 -0.06 -0.18 -0.04 1.67 1.30 1wqbA4 ARG 6 HG3 -0.06 0.03 -0.02 -0.04 1.67 1.58 1wqbA4 ARG 6 HD2 -0.06 0.03 -0.04 -0.04 3.22 3.10 1wqbA4 ARG 6 HD3 -0.07 -0.03 -0.00 -0.04 3.22 3.07 1wqbA4 VAL 7 H -0.10 0.12 0.07 -0.55 8.24 7.78 1wqbA4 VAL 7 HA -0.15 0.16 0.29 -0.75 4.13 3.68 1wqbA4 VAL 7 HB -0.14 0.05 0.09 -0.04 2.12 2.08 1wqbA4 VAL 7 HG13 -0.09 -0.01 -0.19 -0.04 0.97 0.64 1wqbA4 VAL 7 HG23 -0.08 -0.00 0.08 -0.04 0.95 0.91 1wqbA4 LYS 8 H -0.10 0.06 0.00 -0.55 8.42 7.83 1wqbA4 LYS 8 HA -0.10 0.01 0.30 -0.75 4.32 3.78 1wqbA4 LYS 8 HB2 -0.06 -0.04 -0.03 -0.04 1.87 1.69 1wqbA4 LYS 8 HB3 -0.05 0.02 0.02 -0.04 1.79 1.74 1wqbA4 LYS 8 HG2 -0.07 -0.06 0.10 -0.04 1.46 1.39 1wqbA4 LYS 8 HG3 -0.05 0.01 0.03 -0.04 1.46 1.42 1wqbA4 LYS 8 HD2 -0.04 0.01 0.03 -0.04 1.69 1.65 1wqbA4 LYS 8 HD3 -0.07 0.03 0.06 -0.04 1.68 1.66 1wqbA4 LYS 8 HE2 -0.05 -0.01 0.03 -0.04 2.99 2.91 1wqbA4 LYS 8 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 1wqbA4 GLU 9 H -0.13 -0.04 -1.10 -0.55 8.60 6.78 1wqbA4 GLU 9 HA -0.11 -0.03 0.56 -0.75 4.29 3.95 1wqbA4 GLU 9 HB2 -0.17 -0.20 0.08 -0.04 2.09 1.77 1wqbA4 GLU 9 HB3 -0.37 0.05 -0.03 -0.04 1.99 1.61 1wqbA4 GLU 9 HG2 -0.06 -0.01 0.02 -0.04 2.34 2.25 1wqbA4 GLU 9 HG3 -0.09 -0.09 0.04 -0.04 2.34 2.16 1wqbA4 ALA 10 H -0.12 0.05 0.19 -0.55 8.40 7.98 1wqbA4 ALA 10 HA -0.13 0.21 0.61 -0.75 4.34 4.27 1wqbA4 ALA 10 HB3 0.03 -0.04 -0.01 -0.04 1.41 1.35 1wqbA4 CYS 11 H -0.17 0.36 0.18 -0.55 8.50 8.33 1wqbA4 CYS 11 HA -0.86 0.21 0.79 -0.75 4.58 3.97 1wqbA4 CYS 11 HB2 -0.44 0.34 0.17 -0.04 2.97 3.00 1wqbA4 CYS 11 HB3 -0.41 -0.07 -0.15 -0.04 2.97 2.30 1wqbA4 GLY 12 H 0.07 0.28 -0.11 -0.55 8.43 8.13 1wqbA4 GLY 12 HA2 0.14 0.19 0.66 -0.51 4.01 4.49 1wqbA4 GLY 12 HA3 0.26 -0.08 0.24 -0.51 4.01 3.92 1wqbA4 PRO 13 HA 0.14 0.16 0.46 -0.51 4.44 4.69 1wqbA4 PRO 13 HB2 0.21 -0.01 0.19 -0.04 2.28 2.63 1wqbA4 PRO 13 HB3 0.12 0.08 0.13 -0.04 2.02 2.32 1wqbA4 PRO 13 HG2 0.46 -0.11 0.17 -0.04 2.03 2.51 1wqbA4 PRO 13 HG3 0.17 0.09 0.11 -0.04 2.03 2.37 1wqbA4 PRO 13 HD2 0.27 0.08 0.15 -0.04 3.68 4.14 1wqbA4 PRO 13 HD3 0.17 0.20 0.17 -0.04 3.65 4.15 1wqbA4 TRP 14 H 0.64 0.10 0.11 -0.55 7.97 8.27 1wqbA4 TRP 14 HA 0.06 0.18 0.59 -0.75 4.62 4.69 1wqbA4 TRP 14 HB2 0.04 0.02 0.12 -0.04 3.23 3.37 1wqbA4 TRP 14 HB3 0.04 -0.04 0.10 -0.04 3.23 3.28 1wqbA4 TRP 14 HD1 0.06 -0.14 0.04 -0.04 7.22 7.14 1wqbA4 TRP 14 HE1 0.02 -0.01 -0.05 -0.04 10.20 10.12 1wqbA4 TRP 14 HE3 0.03 0.01 0.01 -0.04 7.59 7.60 1wqbA4 TRP 14 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.37 1wqbA4 TRP 14 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.10 1wqbA4 TRP 14 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 1wqbA4 GLU 15 H 0.24 -0.10 -0.55 -0.55 8.60 7.65 1wqbA4 GLU 15 HA -0.49 0.08 0.42 -0.75 4.29 3.56 1wqbA4 GLU 15 HB2 0.15 -0.08 -0.01 -0.04 2.09 2.11 1wqbA4 GLU 15 HB3 0.40 0.06 -0.18 -0.04 1.99 2.22 1wqbA4 GLU 15 HG2 -0.11 0.02 -0.02 -0.04 2.34 2.19 1wqbA4 GLU 15 HG3 -0.27 -0.08 0.08 -0.04 2.34 2.03 1wqbA4 TRP 16 H 0.15 0.03 0.06 -0.55 7.97 7.66 1wqbA4 TRP 16 HA -0.08 0.07 0.34 -0.75 4.62 4.20 1wqbA4 TRP 16 HB2 -0.04 0.13 0.03 -0.04 3.23 3.31 1wqbA4 TRP 16 HB3 -0.08 -0.07 0.15 -0.04 3.23 3.20 1wqbA4 TRP 16 HD1 -0.05 -0.25 -0.47 -0.04 7.22 6.41 1wqbA4 TRP 16 HE1 -0.00 -0.01 -0.17 -0.04 10.20 9.97 1wqbA4 TRP 16 HE3 -0.02 0.05 -0.02 -0.04 7.59 7.55 1wqbA4 TRP 16 HZ2 -0.00 -0.02 0.04 -0.04 7.44 7.41 1wqbA4 TRP 16 HZ3 -0.01 -0.06 0.01 -0.04 7.13 7.03 1wqbA4 TRP 16 HH2 -0.01 -0.09 0.04 -0.04 7.19 7.09 1wqbA4 PRO 17 HA -0.08 0.07 0.45 -0.51 4.44 4.37 1wqbA4 PRO 17 HB2 -0.01 -0.03 0.13 -0.04 2.28 2.33 1wqbA4 PRO 17 HB3 0.02 0.14 0.14 -0.04 2.02 2.29 1wqbA4 PRO 17 HG2 0.02 -0.05 -0.09 -0.04 2.03 1.87 1wqbA4 PRO 17 HG3 0.03 0.01 0.01 -0.04 2.03 2.05 1wqbA4 PRO 17 HD2 0.06 0.01 0.10 -0.04 3.68 3.82 1wqbA4 PRO 17 HD3 0.04 0.29 -0.14 -0.04 3.65 3.80 1wqbA4 CYS 18 H -0.08 0.13 0.15 -0.55 8.50 8.16 1wqbA4 CYS 18 HA -0.16 0.07 0.95 -0.75 4.58 4.68 1wqbA4 CYS 18 HB2 -0.08 -0.02 0.05 -0.04 2.97 2.88 1wqbA4 CYS 18 HB3 -0.12 0.09 0.02 -0.04 2.97 2.93 1wqbA4 CYS 19 H -0.09 0.20 0.21 -0.55 8.50 8.27 1wqbA4 CYS 19 HA -0.04 0.00 0.30 -0.75 4.58 4.09 1wqbA4 CYS 19 HB2 -0.10 -0.01 0.05 -0.04 2.97 2.87 1wqbA4 CYS 19 HB3 -0.13 0.11 -0.09 -0.04 2.97 2.81 1wqbA4 SER 20 H -0.05 0.07 0.15 -0.55 8.46 8.08 1wqbA4 SER 20 HA -0.02 0.04 0.49 -0.75 4.49 4.25 1wqbA4 SER 20 HB2 0.01 0.02 0.15 -0.04 3.95 4.08 1wqbA4 SER 20 HB3 -0.05 -0.02 0.21 -0.04 3.93 4.02 1wqbA4 GLY 21 H -0.03 0.16 0.29 -0.55 8.43 8.32 1wqbA4 GLY 21 HA2 -0.03 -0.05 0.30 -0.51 4.01 3.72 1wqbA4 GLY 21 HA3 -0.05 0.15 0.84 -0.51 4.01 4.44 1wqbA4 LEU 22 H -0.04 0.18 0.18 -0.55 8.37 8.15 1wqbA4 LEU 22 HA -0.02 0.37 1.04 -0.75 4.35 4.98 1wqbA4 LEU 22 HB2 -0.06 0.09 -0.04 -0.04 1.64 1.59 1wqbA4 LEU 22 HB3 -0.06 -0.17 -0.02 -0.04 1.64 1.35 1wqbA4 LEU 22 HG -0.06 -0.03 -0.66 -0.04 1.64 0.85 1wqbA4 LEU 22 HD13 -0.09 0.05 -0.09 -0.04 0.93 0.76 1wqbA4 LEU 22 HD23 -0.07 0.02 -0.19 -0.04 0.89 0.61 1wqbA4 LYS 23 H 0.03 0.21 0.26 -0.55 8.42 8.36 1wqbA4 LYS 23 HA 0.01 0.22 0.87 -0.75 4.32 4.67 1wqbA4 LYS 23 HB2 0.03 -0.06 -0.12 -0.04 1.87 1.67 1wqbA4 LYS 23 HB3 0.04 -0.05 0.12 -0.04 1.79 1.85 1wqbA4 LYS 23 HG2 0.00 0.14 0.02 -0.04 1.46 1.59 1wqbA4 LYS 23 HG3 -0.00 -0.09 -0.05 -0.04 1.46 1.28 1wqbA4 LYS 23 HD2 -0.01 -0.05 -0.16 -0.04 1.69 1.43 1wqbA4 LYS 23 HD3 0.01 0.09 -0.19 -0.04 1.68 1.55 1wqbA4 LYS 23 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1wqbA4 LYS 23 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.86 1wqbA4 CYS 24 H -0.00 0.21 0.02 -0.55 8.50 8.18 1wqbA4 CYS 24 HA 0.01 0.12 0.15 -0.75 4.58 4.11 1wqbA4 CYS 24 HB2 -0.01 -0.05 0.13 -0.04 2.97 3.00 1wqbA4 CYS 24 HB3 0.01 0.09 -0.01 -0.04 2.97 3.02 1wqbA4 ASP 25 H 0.25 0.29 0.29 -0.55 8.40 8.69 1wqbA4 ASP 25 HA 0.02 0.09 0.45 -0.75 4.63 4.43 1wqbA4 ASP 25 HB2 -0.13 0.06 0.14 -0.04 2.71 2.74 1wqbA4 ASP 25 HB3 0.27 -0.11 0.26 -0.04 2.70 3.08 1wqbA4 GLY 26 H 0.12 0.06 0.12 -0.55 8.43 8.18 1wqbA4 GLY 26 HA2 0.03 0.15 0.55 -0.51 4.01 4.24 1wqbA4 GLY 26 HA3 0.05 -0.04 0.32 -0.51 4.01 3.83 1wqbA4 SER 27 H 0.06 -0.03 -0.07 -0.55 8.46 7.86 1wqbA4 SER 27 HA 0.03 0.21 0.49 -0.75 4.49 4.47 1wqbA4 SER 27 HB2 0.03 0.11 -0.30 -0.04 3.95 3.75 1wqbA4 SER 27 HB3 0.01 -0.13 0.00 -0.04 3.93 3.78 1wqbA4 GLU 28 H -0.02 -0.04 0.10 -0.55 8.60 8.09 1wqbA4 GLU 28 HA -0.12 0.27 0.35 -0.75 4.29 4.04 1wqbA4 GLU 28 HB2 -0.16 -0.17 -0.01 -0.04 2.09 1.71 1wqbA4 GLU 28 HB3 -0.16 0.24 -0.18 -0.04 1.99 1.84 1wqbA4 GLU 28 HG2 -0.07 0.28 -0.06 -0.04 2.34 2.45 1wqbA4 GLU 28 HG3 -0.05 -0.11 -0.14 -0.04 2.34 2.00 1wqbA4 CYS 29 H -0.17 0.85 0.29 -0.55 8.50 8.93 1wqbA4 CYS 29 HA -0.05 -0.06 0.21 -0.75 4.58 3.93 1wqbA4 CYS 29 HB2 -0.13 -0.10 -0.31 -0.04 2.97 2.39 1wqbA4 CYS 29 HB3 -0.09 -0.11 -0.11 -0.04 2.97 2.62 1wqbA4 HIS 30 H 0.08 0.09 0.02 -0.55 8.41 8.05 1wqbA4 HIS 30 HA -0.04 0.22 0.84 -0.75 4.63 4.90 1wqbA4 HIS 30 HB2 -0.03 0.21 0.26 -0.04 3.26 3.66 1wqbA4 HIS 30 HB3 -0.03 -0.01 0.05 -0.04 3.20 3.18 1wqbA4 HIS 30 HD2 -0.02 0.01 0.04 -0.04 6.97 6.96 1wqbA4 HIS 30 HE1 -0.02 -0.12 0.04 -0.04 7.75 7.61 1wqbA4 PRO 31 HA -0.01 0.18 0.50 -0.51 4.44 4.60 1wqbA4 PRO 31 HB2 0.00 0.04 0.25 -0.04 2.28 2.53 1wqbA4 PRO 31 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.10 1wqbA4 PRO 31 HG2 0.05 0.04 0.04 -0.04 2.03 2.12 1wqbA4 PRO 31 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 1wqbA4 PRO 31 HD2 0.25 0.09 0.13 -0.04 3.68 4.11 1wqbA4 PRO 31 HD3 0.00 0.14 0.22 -0.04 3.65 3.97 1wqbA4 GLN 32 H 0.04 0.24 -0.72 -0.55 8.47 7.48 1wqbA4 GLN 32 HA -0.00 0.18 0.40 -0.75 4.36 4.19 1wqbA4 GLN 32 HB2 0.02 -0.10 -0.39 -0.04 2.15 1.64 1wqbA4 GLN 32 HB3 -0.01 -0.00 -0.05 -0.04 2.02 1.92 1wqbA4 GLN 32 HG2 -0.01 -0.02 0.04 -0.04 2.40 2.37 1wqbA4 GLN 32 HG3 0.00 0.24 0.05 -0.04 2.39 2.64 1wqbA4 GLN 32 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.94 1wqbA4 GLN 32 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59