============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 10 1.000 6.101 59.576 -9.792 -99.200 -91.000 HIS 16 0.900 -1.141 57.263 -9.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqeL1 PRO 1 HA -0.11 -0.04 0.13 -0.51 4.44 3.91 1oqeL1 PRO 1 HB2 -0.13 0.02 0.08 -0.04 2.28 2.21 1oqeL1 PRO 1 HB3 -0.03 0.00 0.08 -0.04 2.02 2.03 1oqeL1 PRO 1 HG2 -0.02 0.02 0.01 -0.04 2.03 2.00 1oqeL1 PRO 1 HG3 -0.04 -0.01 0.03 -0.04 2.03 1.97 1oqeL1 PRO 1 HD2 -0.15 0.00 -0.04 -0.04 3.68 3.45 1oqeL1 PRO 1 HD3 -0.08 -0.01 0.01 -0.04 3.65 3.53 1oqeL1 THR 2 H -0.24 0.11 0.04 -0.55 8.28 7.64 1oqeL1 THR 2 HA -0.57 0.23 0.84 -0.75 4.39 4.13 1oqeL1 THR 2 HB -0.17 0.00 0.05 -0.04 4.32 4.16 1oqeL1 THR 2 HG23 -0.08 -0.01 0.09 -0.04 1.22 1.17 1oqeL1 PRO 3 HA -0.02 0.06 0.44 -0.51 4.44 4.40 1oqeL1 PRO 3 HB2 -0.00 0.02 0.11 -0.04 2.28 2.37 1oqeL1 PRO 3 HB3 -0.01 0.03 0.05 -0.04 2.02 2.04 1oqeL1 PRO 3 HG2 -0.03 0.05 0.02 -0.04 2.03 2.03 1oqeL1 PRO 3 HG3 -0.04 0.02 0.03 -0.04 2.03 1.99 1oqeL1 PRO 3 HD2 -0.05 0.17 -0.19 -0.04 3.68 3.58 1oqeL1 PRO 3 HD3 -0.12 -0.11 -0.11 -0.04 3.65 3.27 1oqeL1 CYS 4 H 0.01 0.24 0.29 -0.55 8.50 8.50 1oqeL1 CYS 4 HA 0.05 0.13 1.00 -0.75 4.58 5.01 1oqeL1 CYS 4 HB2 0.06 -0.02 0.14 -0.04 2.97 3.10 1oqeL1 CYS 4 HB3 0.06 0.16 -0.07 -0.04 2.97 3.09 1oqeL1 VAL 5 H 0.04 0.07 0.08 -0.55 8.24 7.88 1oqeL1 VAL 5 HA 0.02 0.05 0.40 -0.75 4.13 3.84 1oqeL1 VAL 5 HB 0.02 -0.05 0.02 -0.04 2.12 2.07 1oqeL1 VAL 5 HG13 0.01 0.07 0.01 -0.04 0.97 1.03 1oqeL1 VAL 5 HG23 0.02 -0.01 0.04 -0.04 0.95 0.96 1oqeL1 PRO 6 HA 0.01 0.07 0.49 -0.51 4.44 4.50 1oqeL1 PRO 6 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 1oqeL1 PRO 6 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 1oqeL1 PRO 6 HG2 0.01 0.02 0.10 -0.04 2.03 2.11 1oqeL1 PRO 6 HG3 0.01 0.08 0.12 -0.04 2.03 2.19 1oqeL1 PRO 6 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1oqeL1 PRO 6 HD3 0.01 0.11 0.24 -0.04 3.65 3.97 1oqeL1 ALA 7 H 0.01 0.14 0.15 -0.55 8.40 8.15 1oqeL1 ALA 7 HA 0.01 -0.02 0.34 -0.75 4.34 3.91 1oqeL1 ALA 7 HB3 0.01 0.08 0.13 -0.04 1.41 1.59 1oqeL1 GLU 8 H 0.02 0.46 -0.31 -0.55 8.60 8.22 1oqeL1 GLU 8 HA 0.02 0.02 0.84 -0.75 4.29 4.42 1oqeL1 GLU 8 HB2 0.04 0.18 -0.05 -0.04 2.09 2.22 1oqeL1 GLU 8 HB3 0.04 -0.07 -0.21 -0.04 1.99 1.71 1oqeL1 GLU 8 HG2 0.02 -0.03 -0.25 -0.04 2.34 2.04 1oqeL1 GLU 8 HG3 0.02 0.07 -0.37 -0.04 2.34 2.01 1oqeL1 CYS 9 H 0.01 0.56 0.27 -0.55 8.50 8.79 1oqeL1 CYS 9 HA 0.06 0.16 0.82 -0.75 4.58 4.86 1oqeL1 CYS 9 HB2 -0.00 0.02 0.04 -0.04 2.97 2.99 1oqeL1 CYS 9 HB3 0.02 0.06 0.01 -0.04 2.97 3.03 1oqeL1 PHE 10 H 0.18 0.17 0.11 -0.55 8.34 8.24 1oqeL1 PHE 10 HA -0.03 0.07 0.36 -0.75 4.62 4.27 1oqeL1 PHE 10 HB2 -0.01 0.06 0.03 -0.04 3.15 3.20 1oqeL1 PHE 10 HB3 -0.01 -0.03 0.07 -0.04 3.06 3.04 1oqeL1 PHE 10 HD2 0.00 -0.08 -0.24 -0.04 7.28 6.93 1oqeL1 PHE 10 HE2 0.02 0.03 -0.22 -0.04 7.38 7.17 1oqeL1 PHE 10 HZ 0.02 0.06 -0.21 -0.04 7.32 7.16 1oqeL1 ASP 11 H -0.54 0.57 0.08 -0.55 8.40 7.96 1oqeL1 ASP 11 HA -0.21 0.10 0.60 -0.75 4.63 4.36 1oqeL1 ASP 11 HB2 -0.29 0.13 0.08 -0.04 2.71 2.58 1oqeL1 ASP 11 HB3 -0.48 -0.01 0.19 -0.04 2.70 2.36 1oqeL1 LEU 12 H -0.14 0.25 0.15 -0.55 8.37 8.08 1oqeL1 LEU 12 HA -0.15 0.13 0.36 -0.75 4.35 3.94 1oqeL1 LEU 12 HB2 -0.02 -0.02 0.07 -0.04 1.64 1.63 1oqeL1 LEU 12 HB3 0.02 0.04 0.07 -0.04 1.64 1.73 1oqeL1 LEU 12 HG 0.08 0.07 0.01 -0.04 1.64 1.76 1oqeL1 LEU 12 HD13 0.05 0.00 0.01 -0.04 0.93 0.95 1oqeL1 LEU 12 HD23 0.26 0.01 -0.06 -0.04 0.89 1.05 1oqeL1 LEU 13 H -0.15 -0.03 -0.34 -0.55 8.37 7.30 1oqeL1 LEU 13 HA -0.05 0.20 0.63 -0.75 4.35 4.38 1oqeL1 LEU 13 HB2 -0.06 0.00 0.05 -0.04 1.64 1.59 1oqeL1 LEU 13 HB3 -0.09 -0.10 0.10 -0.04 1.64 1.52 1oqeL1 LEU 13 HG -0.04 0.04 -0.23 -0.04 1.64 1.37 1oqeL1 LEU 13 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 1oqeL1 LEU 13 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.79 1oqeL1 VAL 14 H -0.17 0.00 -0.02 -0.55 8.24 7.50 1oqeL1 VAL 14 HA -0.02 0.13 0.45 -0.75 4.13 3.94 1oqeL1 VAL 14 HB -0.31 0.05 -0.08 -0.04 2.12 1.74 1oqeL1 VAL 14 HG13 0.11 0.01 0.03 -0.04 0.97 1.08 1oqeL1 VAL 14 HG23 -0.14 -0.03 0.02 -0.04 0.95 0.77 1oqeL1 ARG 15 H -0.25 0.05 -0.58 -0.55 8.46 7.12 1oqeL1 ARG 15 HA -0.47 0.08 0.24 -0.75 4.34 3.44 1oqeL1 ARG 15 HB2 0.05 0.12 -0.22 -0.04 1.90 1.81 1oqeL1 ARG 15 HB3 0.14 -0.05 0.17 -0.04 1.80 2.02 1oqeL1 ARG 15 HG2 0.08 -0.03 -0.04 -0.04 1.67 1.64 1oqeL1 ARG 15 HG3 -0.01 0.15 -0.27 -0.04 1.67 1.49 1oqeL1 ARG 15 HD2 0.05 -0.00 -0.07 -0.04 3.22 3.15 1oqeL1 ARG 15 HD3 0.09 -0.05 -0.01 -0.04 3.22 3.20 1oqeL1 HIS 16 H -0.69 0.20 0.03 -0.55 8.41 7.40 1oqeL1 HIS 16 HA 0.21 0.11 0.37 -0.75 4.63 4.56 1oqeL1 HIS 16 HB2 0.05 -0.07 0.12 -0.04 3.26 3.33 1oqeL1 HIS 16 HB3 0.02 0.25 -0.10 -0.04 3.20 3.32 1oqeL1 HIS 16 HD2 -0.01 0.27 -0.16 -0.04 6.97 7.03 1oqeL1 HIS 16 HE1 -0.04 -0.04 -0.06 -0.04 7.75 7.56 1oqeL1 CYS 17 H 0.26 0.16 0.07 -0.55 8.50 8.44 1oqeL1 CYS 17 HA 0.06 0.14 0.29 -0.75 4.58 4.31 1oqeL1 CYS 17 HB2 0.13 -0.02 0.03 -0.04 2.97 3.07 1oqeL1 CYS 17 HB3 0.09 -0.01 -0.16 -0.04 2.97 2.85 1oqeL1 VAL 18 H -0.03 0.80 0.33 -0.55 8.24 8.79 1oqeL1 VAL 18 HA 0.00 0.12 0.75 -0.75 4.13 4.25 1oqeL1 VAL 18 HB -0.13 -0.00 0.01 -0.04 2.12 1.95 1oqeL1 VAL 18 HG13 -0.05 0.02 -0.06 -0.04 0.97 0.84 1oqeL1 VAL 18 HG23 -0.27 0.04 -0.19 -0.04 0.95 0.49 1oqeL1 ALA 19 H 0.00 0.15 0.15 -0.55 8.40 8.16 1oqeL1 ALA 19 HA 0.01 0.29 0.63 -0.75 4.34 4.52 1oqeL1 ALA 19 HB3 0.00 0.01 0.19 -0.04 1.41 1.57 1oqeL1 CYS 20 H 0.00 0.39 0.20 -0.55 8.50 8.54 1oqeL1 CYS 20 HA -0.01 0.03 0.30 -0.75 4.58 4.14 1oqeL1 CYS 20 HB2 0.00 0.00 -0.00 -0.04 2.97 2.93 1oqeL1 CYS 20 HB3 0.00 0.07 0.00 -0.04 2.97 3.00 1oqeL1 GLY 21 H -0.00 0.00 -0.51 -0.55 8.43 7.37 1oqeL1 GLY 21 HA2 -0.00 0.06 0.33 -0.51 4.01 3.88 1oqeL1 GLY 21 HA3 -0.00 -0.04 0.24 -0.51 4.01 3.70 1oqeL1 LEU 22 H -0.01 0.43 -0.11 -0.55 8.37 8.13 1oqeL1 LEU 22 HA -0.01 -0.02 0.31 -0.75 4.35 3.87 1oqeL1 LEU 22 HB2 -0.03 0.10 0.01 -0.04 1.64 1.68 1oqeL1 LEU 22 HB3 -0.03 -0.05 -0.04 -0.04 1.64 1.48 1oqeL1 LEU 22 HG -0.02 -0.03 0.03 -0.04 1.64 1.58 1oqeL1 LEU 22 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1oqeL1 LEU 22 HD23 -0.01 -0.05 0.11 -0.04 0.89 0.90 1oqeL1 LEU 23 H -0.02 0.27 -0.37 -0.55 8.37 7.70 1oqeL1 LEU 23 HA -0.02 0.07 0.81 -0.75 4.35 4.45 1oqeL1 LEU 23 HB2 -0.02 0.06 -0.01 -0.04 1.64 1.63 1oqeL1 LEU 23 HB3 -0.02 -0.00 0.04 -0.04 1.64 1.61 1oqeL1 LEU 23 HG -0.05 -0.05 -0.17 -0.04 1.64 1.33 1oqeL1 LEU 23 HD13 -0.06 -0.03 -0.11 -0.04 0.93 0.69 1oqeL1 LEU 23 HD23 -0.05 0.00 -0.07 -0.04 0.89 0.73 1oqeL1 ARG 24 H -0.01 0.02 0.13 -0.55 8.46 8.04 1oqeL1 ARG 24 HA -0.01 0.05 0.40 -0.75 4.34 4.02 1oqeL1 ARG 24 HB2 -0.01 0.00 0.14 -0.04 1.90 1.99 1oqeL1 ARG 24 HB3 -0.01 0.01 -0.08 -0.04 1.80 1.68 1oqeL1 ARG 24 HG2 -0.00 0.00 -0.00 -0.04 1.67 1.63 1oqeL1 ARG 24 HG3 -0.00 -0.01 0.08 -0.04 1.67 1.69 1oqeL1 ARG 24 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 1oqeL1 ARG 24 HD3 -0.01 0.02 0.03 -0.04 3.22 3.23 1oqeL1 THR 25 H -0.00 0.06 0.13 -0.55 8.28 7.92 1oqeL1 THR 25 HA -0.00 0.11 0.36 -0.75 4.39 4.11 1oqeL1 THR 25 HB 0.00 0.04 -0.06 -0.04 4.32 4.26 1oqeL1 THR 25 HG23 -0.00 0.00 0.03 -0.04 1.22 1.22 1oqeL1 PRO 26 HA 0.00 -0.04 0.36 -0.51 4.44 4.25 1oqeL1 PRO 26 HB2 0.01 -0.03 0.09 -0.04 2.28 2.31 1oqeL1 PRO 26 HB3 0.01 0.01 0.05 -0.04 2.02 2.04 1oqeL1 PRO 26 HG2 0.01 -0.04 0.07 -0.04 2.03 2.03 1oqeL1 PRO 26 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1oqeL1 PRO 26 HD2 0.00 0.02 0.14 -0.04 3.68 3.80 1oqeL1 PRO 26 HD3 -0.00 0.28 0.17 -0.04 3.65 4.06 1oqeL1 ARG 27 H 0.00 0.04 0.15 -0.55 8.46 8.10 1oqeL1 ARG 27 HA 0.00 0.09 0.39 -0.75 4.34 4.07 1oqeL1 ARG 27 HB2 0.00 -0.01 0.13 -0.04 1.90 1.98 1oqeL1 ARG 27 HB3 0.00 -0.07 0.09 -0.04 1.80 1.78 1oqeL1 ARG 27 HG2 0.00 -0.05 -0.07 -0.04 1.67 1.51 1oqeL1 ARG 27 HG3 0.00 0.14 -0.24 -0.04 1.67 1.53 1oqeL1 ARG 27 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.18 1oqeL1 ARG 27 HD3 0.00 0.04 0.05 -0.04 3.22 3.26 1oqeL1 PRO 28 HA 0.00 -0.02 0.45 -0.51 4.44 4.37 1oqeL1 PRO 28 HB2 0.00 -0.01 0.19 -0.04 2.28 2.41 1oqeL1 PRO 28 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 1oqeL1 PRO 28 HG2 0.00 -0.02 0.09 -0.04 2.03 2.05 1oqeL1 PRO 28 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1oqeL1 PRO 28 HD2 0.00 0.02 0.19 -0.04 3.68 3.86 1oqeL1 PRO 28 HD3 0.00 0.20 0.18 -0.04 3.65 3.99 1oqeL1 LYS 29 H 0.00 0.10 0.28 -0.55 8.42 8.25 1oqeL1 LYS 29 HA 0.00 0.11 0.66 -0.75 4.32 4.34 1oqeL1 LYS 29 HB2 0.00 0.02 0.00 -0.04 1.87 1.85 1oqeL1 LYS 29 HB3 0.00 -0.07 0.03 -0.04 1.79 1.71 1oqeL1 LYS 29 HG2 0.00 0.26 -0.11 -0.04 1.46 1.57 1oqeL1 LYS 29 HG3 0.00 -0.02 -0.66 -0.04 1.46 0.74 1oqeL1 LYS 29 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 1oqeL1 LYS 29 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1oqeL1 LYS 29 HE2 0.00 0.05 -0.04 -0.04 2.99 2.96 1oqeL1 LYS 29 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 1oqeL1 PRO 30 HA 0.00 0.10 0.34 -0.51 4.44 4.37 1oqeL1 PRO 30 HB2 0.00 0.02 0.06 -0.04 2.28 2.32 1oqeL1 PRO 30 HB3 0.00 -0.02 0.16 -0.04 2.02 2.13 1oqeL1 PRO 30 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1oqeL1 PRO 30 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1oqeL1 PRO 30 HD2 0.00 0.11 0.19 -0.04 3.68 3.95 1oqeL1 PRO 30 HD3 0.00 0.35 0.31 -0.04 3.65 4.27 1oqeL1 ALA 31 H 0.00 0.04 0.06 -0.55 8.40 7.96 1oqeL1 ALA 31 HA 0.00 0.10 0.19 -0.75 4.34 3.87 1oqeL1 ALA 31 HB3 0.00 0.08 0.02 -0.04 1.41 1.47