============================================================================= 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 -5.737 48.417 -46.102 -99.200 -91.000 HIS 16 0.900 -3.415 47.300 -38.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oqeK1 PRO 1 HA -0.15 -0.07 0.16 -0.51 4.44 3.87 1oqeK1 PRO 1 HB2 -0.13 -0.04 -0.02 -0.04 2.28 2.04 1oqeK1 PRO 1 HB3 -0.07 -0.01 0.05 -0.04 2.02 1.95 1oqeK1 PRO 1 HG2 -0.13 0.02 -0.13 -0.04 2.03 1.75 1oqeK1 PRO 1 HG3 0.01 0.01 -0.02 -0.04 2.03 1.99 1oqeK1 PRO 1 HD2 -0.05 0.01 0.02 -0.04 3.68 3.61 1oqeK1 PRO 1 HD3 -0.04 -0.01 0.02 -0.04 3.65 3.58 1oqeK1 THR 2 H -0.21 0.11 0.11 -0.55 8.28 7.74 1oqeK1 THR 2 HA -0.58 -0.00 0.13 -0.75 4.39 3.19 1oqeK1 THR 2 HB -0.26 -0.01 -0.24 -0.04 4.32 3.77 1oqeK1 THR 2 HG23 -0.04 -0.04 -0.03 -0.04 1.22 1.07 1oqeK1 PRO 3 HA -0.02 0.04 0.34 -0.51 4.44 4.29 1oqeK1 PRO 3 HB2 -0.01 0.01 0.17 -0.04 2.28 2.41 1oqeK1 PRO 3 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1oqeK1 PRO 3 HG2 -0.03 0.06 0.09 -0.04 2.03 2.10 1oqeK1 PRO 3 HG3 -0.04 0.07 0.09 -0.04 2.03 2.11 1oqeK1 PRO 3 HD2 -0.08 0.13 0.17 -0.04 3.68 3.87 1oqeK1 PRO 3 HD3 -0.11 0.17 0.19 -0.04 3.65 3.85 1oqeK1 CYS 4 H 0.01 0.11 0.27 -0.55 8.50 8.34 1oqeK1 CYS 4 HA 0.05 0.08 1.02 -0.75 4.58 4.98 1oqeK1 CYS 4 HB2 0.06 -0.06 0.18 -0.04 2.97 3.11 1oqeK1 CYS 4 HB3 0.06 0.14 -0.03 -0.04 2.97 3.10 1oqeK1 VAL 5 H 0.04 0.07 0.10 -0.55 8.24 7.90 1oqeK1 VAL 5 HA 0.02 0.04 0.40 -0.75 4.13 3.84 1oqeK1 VAL 5 HB 0.03 -0.05 0.02 -0.04 2.12 2.08 1oqeK1 VAL 5 HG13 0.01 0.07 0.01 -0.04 0.97 1.03 1oqeK1 VAL 5 HG23 0.02 -0.01 0.05 -0.04 0.95 0.97 1oqeK1 PRO 6 HA 0.01 0.07 0.48 -0.51 4.44 4.50 1oqeK1 PRO 6 HB2 0.01 0.01 0.04 -0.04 2.28 2.29 1oqeK1 PRO 6 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 1oqeK1 PRO 6 HG2 0.01 0.02 0.10 -0.04 2.03 2.11 1oqeK1 PRO 6 HG3 0.01 0.08 0.12 -0.04 2.03 2.19 1oqeK1 PRO 6 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1oqeK1 PRO 6 HD3 0.01 0.11 0.24 -0.04 3.65 3.97 1oqeK1 ALA 7 H 0.01 0.14 0.15 -0.55 8.40 8.16 1oqeK1 ALA 7 HA 0.01 -0.02 0.34 -0.75 4.34 3.92 1oqeK1 ALA 7 HB3 0.01 0.08 0.13 -0.04 1.41 1.59 1oqeK1 GLU 8 H 0.02 0.45 -0.30 -0.55 8.60 8.23 1oqeK1 GLU 8 HA 0.02 0.01 0.85 -0.75 4.29 4.42 1oqeK1 GLU 8 HB2 0.04 0.18 -0.03 -0.04 2.09 2.23 1oqeK1 GLU 8 HB3 0.04 -0.07 -0.20 -0.04 1.99 1.72 1oqeK1 GLU 8 HG2 0.02 -0.03 -0.24 -0.04 2.34 2.05 1oqeK1 GLU 8 HG3 0.02 0.07 -0.37 -0.04 2.34 2.02 1oqeK1 CYS 9 H 0.01 0.55 0.28 -0.55 8.50 8.79 1oqeK1 CYS 9 HA 0.06 0.17 0.84 -0.75 4.58 4.90 1oqeK1 CYS 9 HB2 0.00 0.01 0.05 -0.04 2.97 2.99 1oqeK1 CYS 9 HB3 0.03 0.07 0.02 -0.04 2.97 3.04 1oqeK1 PHE 10 H 0.18 0.17 0.12 -0.55 8.34 8.26 1oqeK1 PHE 10 HA -0.03 0.05 0.35 -0.75 4.62 4.24 1oqeK1 PHE 10 HB2 -0.01 0.07 0.07 -0.04 3.15 3.24 1oqeK1 PHE 10 HB3 -0.01 -0.01 0.10 -0.04 3.06 3.09 1oqeK1 PHE 10 HD2 0.00 -0.06 -0.24 -0.04 7.28 6.93 1oqeK1 PHE 10 HE2 0.02 0.02 -0.27 -0.04 7.38 7.11 1oqeK1 PHE 10 HZ 0.02 0.07 -0.24 -0.04 7.32 7.13 1oqeK1 ASP 11 H -0.54 0.56 0.09 -0.55 8.40 7.96 1oqeK1 ASP 11 HA -0.21 0.10 0.63 -0.75 4.63 4.39 1oqeK1 ASP 11 HB2 -0.30 0.13 0.08 -0.04 2.71 2.58 1oqeK1 ASP 11 HB3 -0.48 -0.02 0.19 -0.04 2.70 2.35 1oqeK1 LEU 12 H -0.14 0.25 0.15 -0.55 8.37 8.09 1oqeK1 LEU 12 HA -0.15 0.14 0.38 -0.75 4.35 3.96 1oqeK1 LEU 12 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 1oqeK1 LEU 12 HB3 0.02 0.04 0.08 -0.04 1.64 1.74 1oqeK1 LEU 12 HG 0.09 0.06 0.03 -0.04 1.64 1.77 1oqeK1 LEU 12 HD13 0.05 0.00 0.02 -0.04 0.93 0.96 1oqeK1 LEU 12 HD23 0.26 0.01 -0.03 -0.04 0.89 1.09 1oqeK1 LEU 13 H -0.15 -0.03 -0.34 -0.55 8.37 7.31 1oqeK1 LEU 13 HA -0.05 0.19 0.62 -0.75 4.35 4.36 1oqeK1 LEU 13 HB2 -0.06 0.00 0.05 -0.04 1.64 1.59 1oqeK1 LEU 13 HB3 -0.09 -0.10 0.10 -0.04 1.64 1.51 1oqeK1 LEU 13 HG -0.04 0.04 -0.23 -0.04 1.64 1.37 1oqeK1 LEU 13 HD13 -0.02 0.01 0.01 -0.04 0.93 0.90 1oqeK1 LEU 13 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.79 1oqeK1 VAL 14 H -0.17 0.01 -0.02 -0.55 8.24 7.51 1oqeK1 VAL 14 HA -0.02 0.13 0.45 -0.75 4.13 3.94 1oqeK1 VAL 14 HB -0.33 0.04 -0.08 -0.04 2.12 1.71 1oqeK1 VAL 14 HG13 0.11 0.01 0.03 -0.04 0.97 1.08 1oqeK1 VAL 14 HG23 -0.14 -0.03 0.02 -0.04 0.95 0.77 1oqeK1 ARG 15 H -0.26 0.05 -0.58 -0.55 8.46 7.12 1oqeK1 ARG 15 HA -0.49 0.09 0.24 -0.75 4.34 3.42 1oqeK1 ARG 15 HB2 0.04 0.13 -0.23 -0.04 1.90 1.80 1oqeK1 ARG 15 HB3 0.13 -0.06 0.15 -0.04 1.80 1.99 1oqeK1 ARG 15 HG2 0.07 -0.02 -0.04 -0.04 1.67 1.64 1oqeK1 ARG 15 HG3 -0.01 0.15 -0.29 -0.04 1.67 1.48 1oqeK1 ARG 15 HD2 0.04 -0.01 -0.07 -0.04 3.22 3.14 1oqeK1 ARG 15 HD3 0.09 -0.05 -0.02 -0.04 3.22 3.20 1oqeK1 HIS 16 H -0.70 0.21 0.01 -0.55 8.41 7.39 1oqeK1 HIS 16 HA 0.20 0.05 0.31 -0.75 4.63 4.43 1oqeK1 HIS 16 HB2 0.05 -0.07 0.10 -0.04 3.26 3.30 1oqeK1 HIS 16 HB3 0.01 0.25 -0.11 -0.04 3.20 3.31 1oqeK1 HIS 16 HD2 -0.01 0.29 -0.17 -0.04 6.97 7.04 1oqeK1 HIS 16 HE1 -0.04 -0.04 -0.06 -0.04 7.75 7.56 1oqeK1 CYS 17 H 0.26 0.14 0.05 -0.55 8.50 8.40 1oqeK1 CYS 17 HA 0.06 0.15 0.29 -0.75 4.58 4.33 1oqeK1 CYS 17 HB2 0.13 -0.02 0.03 -0.04 2.97 3.07 1oqeK1 CYS 17 HB3 0.09 0.00 -0.15 -0.04 2.97 2.88 1oqeK1 VAL 18 H -0.03 0.79 0.33 -0.55 8.24 8.78 1oqeK1 VAL 18 HA 0.00 0.12 0.75 -0.75 4.13 4.25 1oqeK1 VAL 18 HB -0.13 0.00 0.01 -0.04 2.12 1.96 1oqeK1 VAL 18 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.83 1oqeK1 VAL 18 HG23 -0.26 0.03 -0.19 -0.04 0.95 0.49 1oqeK1 ALA 19 H 0.00 0.15 0.15 -0.55 8.40 8.16 1oqeK1 ALA 19 HA 0.01 0.29 0.65 -0.75 4.34 4.54 1oqeK1 ALA 19 HB3 0.00 0.01 0.19 -0.04 1.41 1.57 1oqeK1 CYS 20 H 0.00 0.38 0.21 -0.55 8.50 8.54 1oqeK1 CYS 20 HA -0.01 0.03 0.31 -0.75 4.58 4.15 1oqeK1 CYS 20 HB2 0.00 0.00 -0.01 -0.04 2.97 2.93 1oqeK1 CYS 20 HB3 0.00 0.07 0.00 -0.04 2.97 3.01 1oqeK1 GLY 21 H -0.00 -0.00 -0.53 -0.55 8.43 7.35 1oqeK1 GLY 21 HA2 -0.00 0.06 0.34 -0.51 4.01 3.89 1oqeK1 GLY 21 HA3 -0.00 -0.04 0.25 -0.51 4.01 3.70 1oqeK1 LEU 22 H -0.01 0.46 -0.10 -0.55 8.37 8.17 1oqeK1 LEU 22 HA -0.01 -0.02 0.31 -0.75 4.35 3.88 1oqeK1 LEU 22 HB2 -0.03 0.10 0.02 -0.04 1.64 1.69 1oqeK1 LEU 22 HB3 -0.03 -0.05 -0.05 -0.04 1.64 1.47 1oqeK1 LEU 22 HG -0.02 -0.04 0.03 -0.04 1.64 1.58 1oqeK1 LEU 22 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 1oqeK1 LEU 22 HD23 -0.01 -0.05 0.11 -0.04 0.89 0.90 1oqeK1 LEU 23 H -0.02 0.25 -0.36 -0.55 8.37 7.69 1oqeK1 LEU 23 HA -0.02 0.06 0.80 -0.75 4.35 4.43 1oqeK1 LEU 23 HB2 -0.02 0.07 -0.01 -0.04 1.64 1.63 1oqeK1 LEU 23 HB3 -0.02 0.00 0.04 -0.04 1.64 1.62 1oqeK1 LEU 23 HG -0.05 -0.05 -0.16 -0.04 1.64 1.34 1oqeK1 LEU 23 HD13 -0.06 -0.03 -0.11 -0.04 0.93 0.69 1oqeK1 LEU 23 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.73 1oqeK1 ARG 24 H -0.01 0.02 0.13 -0.55 8.46 8.04 1oqeK1 ARG 24 HA -0.01 0.05 0.40 -0.75 4.34 4.03 1oqeK1 ARG 24 HB2 -0.01 0.00 0.14 -0.04 1.90 1.99 1oqeK1 ARG 24 HB3 -0.01 0.01 -0.08 -0.04 1.80 1.69 1oqeK1 ARG 24 HG2 -0.00 0.00 0.00 -0.04 1.67 1.63 1oqeK1 ARG 24 HG3 -0.00 -0.01 0.08 -0.04 1.67 1.69 1oqeK1 ARG 24 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.19 1oqeK1 ARG 24 HD3 -0.01 0.02 0.03 -0.04 3.22 3.23 1oqeK1 THR 25 H -0.00 0.06 0.13 -0.55 8.28 7.92 1oqeK1 THR 25 HA -0.00 0.12 0.36 -0.75 4.39 4.12 1oqeK1 THR 25 HB 0.00 0.04 -0.06 -0.04 4.32 4.26 1oqeK1 THR 25 HG23 -0.00 0.00 0.03 -0.04 1.22 1.22 1oqeK1 PRO 26 HA 0.00 -0.04 0.37 -0.51 4.44 4.26 1oqeK1 PRO 26 HB2 0.01 -0.02 0.10 -0.04 2.28 2.32 1oqeK1 PRO 26 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1oqeK1 PRO 26 HG2 0.01 -0.03 0.07 -0.04 2.03 2.04 1oqeK1 PRO 26 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1oqeK1 PRO 26 HD2 0.00 0.02 0.15 -0.04 3.68 3.81 1oqeK1 PRO 26 HD3 0.00 0.28 0.17 -0.04 3.65 4.06 1oqeK1 ARG 27 H 0.00 0.05 0.16 -0.55 8.46 8.11 1oqeK1 ARG 27 HA 0.00 0.09 0.37 -0.75 4.34 4.05 1oqeK1 ARG 27 HB2 0.00 -0.00 0.13 -0.04 1.90 1.98 1oqeK1 ARG 27 HB3 0.00 -0.07 0.09 -0.04 1.80 1.78 1oqeK1 ARG 27 HG2 0.00 -0.05 -0.07 -0.04 1.67 1.51 1oqeK1 ARG 27 HG3 0.00 0.13 -0.24 -0.04 1.67 1.51 1oqeK1 ARG 27 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 1oqeK1 ARG 27 HD3 0.00 0.04 0.04 -0.04 3.22 3.26 1oqeK1 PRO 28 HA 0.00 0.00 0.44 -0.51 4.44 4.38 1oqeK1 PRO 28 HB2 0.00 -0.02 0.18 -0.04 2.28 2.40 1oqeK1 PRO 28 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 1oqeK1 PRO 28 HG2 0.00 -0.02 0.08 -0.04 2.03 2.05 1oqeK1 PRO 28 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1oqeK1 PRO 28 HD2 0.00 0.02 0.19 -0.04 3.68 3.85 1oqeK1 PRO 28 HD3 0.00 0.20 0.16 -0.04 3.65 3.97 1oqeK1 LYS 29 H 0.00 0.14 0.22 -0.55 8.42 8.23 1oqeK1 LYS 29 HA 0.00 0.10 0.63 -0.75 4.32 4.30 1oqeK1 LYS 29 HB2 0.00 0.06 -0.02 -0.04 1.87 1.87 1oqeK1 LYS 29 HB3 0.00 -0.08 -0.05 -0.04 1.79 1.62 1oqeK1 LYS 29 HG2 0.00 0.23 -0.11 -0.04 1.46 1.54 1oqeK1 LYS 29 HG3 0.00 -0.01 -0.70 -0.04 1.46 0.71 1oqeK1 LYS 29 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.54 1oqeK1 LYS 29 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 1oqeK1 LYS 29 HE2 0.00 0.04 -0.05 -0.04 2.99 2.94 1oqeK1 LYS 29 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 1oqeK1 PRO 30 HA 0.00 0.06 0.55 -0.51 4.44 4.55 1oqeK1 PRO 30 HB2 0.01 0.01 0.22 -0.04 2.28 2.47 1oqeK1 PRO 30 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1oqeK1 PRO 30 HG2 0.01 0.05 0.09 -0.04 2.03 2.13 1oqeK1 PRO 30 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 1oqeK1 PRO 30 HD2 0.01 0.08 0.22 -0.04 3.68 3.94 1oqeK1 PRO 30 HD3 0.00 0.23 0.19 -0.04 3.65 4.03 1oqeK1 ALA 31 H 0.00 0.29 0.19 -0.55 8.40 8.34 1oqeK1 ALA 31 HA 0.00 0.08 0.07 -0.75 4.34 3.74 1oqeK1 ALA 31 HB3 0.00 0.02 0.08 -0.04 1.41 1.47