============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 1 0.840 -4.315 -1.264 1.012 -99.200 -91.000 PHE 7 1.000 -2.093 1.474 -2.712 -99.200 -91.000 HIS 20 0.900 9.708 2.550 -6.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA9 TYR 1 HA 0.04 0.03 0.11 -0.75 4.56 3.98 1hcwA9 TYR 1 HB2 0.05 0.06 0.09 -0.04 3.06 3.22 1hcwA9 TYR 1 HB3 0.04 -0.11 0.05 -0.04 2.98 2.93 1hcwA9 TYR 1 HD2 0.09 0.05 -0.24 -0.04 7.15 7.02 1hcwA9 TYR 1 HE2 0.03 0.07 -0.08 -0.04 6.85 6.83 1hcwA9 THR 2 H 0.27 0.21 0.10 -0.55 8.28 8.31 1hcwA9 THR 2 HA -0.02 0.20 0.33 -0.75 4.39 4.14 1hcwA9 THR 2 HB 0.04 0.03 -0.18 -0.04 4.32 4.17 1hcwA9 THR 2 HG23 -0.00 0.05 0.03 -0.04 1.22 1.26 1hcwA9 VAL 3 H 0.04 0.31 -0.07 -0.55 8.24 7.96 1hcwA9 VAL 3 HA 0.12 0.19 0.73 -0.75 4.13 4.42 1hcwA9 VAL 3 HB 0.21 0.00 0.09 -0.04 2.12 2.39 1hcwA9 VAL 3 HG13 0.12 0.01 -0.01 -0.04 0.97 1.04 1hcwA9 VAL 3 HG23 0.38 -0.00 -0.10 -0.04 0.95 1.19 1hcwA9 PRO 4 HA 0.01 -0.00 0.51 -0.51 4.44 4.45 1hcwA9 PRO 4 HB2 0.01 0.01 0.10 -0.04 2.28 2.37 1hcwA9 PRO 4 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 1hcwA9 PRO 4 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1hcwA9 PRO 4 HG3 0.02 0.04 0.09 -0.04 2.03 2.13 1hcwA9 PRO 4 HD2 0.04 0.10 0.11 -0.04 3.68 3.89 1hcwA9 PRO 4 HD3 0.05 0.16 0.05 -0.04 3.65 3.87 1hcwA9 SER 5 H -0.03 0.15 0.19 -0.55 8.46 8.23 1hcwA9 SER 5 HA -0.05 0.18 0.46 -0.75 4.49 4.32 1hcwA9 SER 5 HB2 -0.05 0.03 0.08 -0.04 3.95 3.97 1hcwA9 SER 5 HB3 -0.03 0.00 -0.06 -0.04 3.93 3.80 1hcwA9 THR 7 HA -0.30 -0.08 -0.04 -0.75 4.39 3.22 1hcwA9 THR 7 HB -0.10 -0.06 0.14 -0.04 4.32 4.26 1hcwA9 THR 7 HG23 -0.09 -0.03 0.03 -0.04 1.22 1.09 1hcwA9 PHE 8 H -0.67 -0.05 -0.12 -0.55 8.34 6.95 1hcwA9 PHE 8 HA -0.14 0.17 0.60 -0.75 4.62 4.50 1hcwA9 PHE 8 HB2 -0.12 -0.18 0.11 -0.04 3.15 2.93 1hcwA9 PHE 8 HB3 -0.03 0.02 0.06 -0.04 3.06 3.07 1hcwA9 PHE 8 HD2 -0.46 -0.02 -0.08 -0.04 7.28 6.67 1hcwA9 PHE 8 HE2 -0.00 -0.00 -0.08 -0.04 7.38 7.25 1hcwA9 PHE 8 HZ 0.02 0.02 -0.08 -0.04 7.32 7.24 1hcwA9 SER 9 H 0.30 0.10 0.08 -0.55 8.46 8.40 1hcwA9 SER 9 HA 0.12 0.18 0.55 -0.75 4.49 4.59 1hcwA9 SER 9 HB2 0.08 0.02 0.03 -0.04 3.95 4.04 1hcwA9 SER 9 HB3 0.08 0.13 -0.01 -0.04 3.93 4.08 1hcwA9 ARG 10 H 0.15 0.24 0.07 -0.55 8.46 8.37 1hcwA9 ARG 10 HA 0.26 0.03 0.32 -0.75 4.34 4.20 1hcwA9 ARG 10 HB2 0.08 -0.00 0.17 -0.04 1.90 2.10 1hcwA9 ARG 10 HB3 0.05 0.00 0.17 -0.04 1.80 1.98 1hcwA9 ARG 10 HG2 0.08 -0.01 0.04 -0.04 1.67 1.75 1hcwA9 ARG 10 HG3 0.11 0.13 0.08 -0.04 1.67 1.94 1hcwA9 ARG 10 HD2 0.04 -0.03 0.03 -0.04 3.22 3.22 1hcwA9 ARG 10 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 1hcwA9 SER 11 H -0.21 0.12 0.03 -0.55 8.46 7.86 1hcwA9 SER 11 HA -0.58 -0.04 0.41 -0.75 4.49 3.54 1hcwA9 SER 11 HB2 -0.09 0.14 0.08 -0.04 3.95 4.04 1hcwA9 SER 11 HB3 -0.16 -0.01 0.08 -0.04 3.93 3.81 1hcwA9 ASP 12 H -0.02 0.55 -0.08 -0.55 8.40 8.29 1hcwA9 ASP 12 HA -0.04 0.03 0.51 -0.75 4.63 4.37 1hcwA9 ASP 12 HB2 0.00 0.08 0.12 -0.04 2.71 2.87 1hcwA9 ASP 12 HB3 0.03 0.03 -0.02 -0.04 2.70 2.69 1hcwA9 GLU 13 H 0.03 0.15 -0.30 -0.55 8.60 7.93 1hcwA9 GLU 13 HA -0.02 0.15 0.49 -0.75 4.29 4.15 1hcwA9 GLU 13 HB2 0.14 -0.08 0.10 -0.04 2.09 2.21 1hcwA9 GLU 13 HB3 -0.08 0.07 -0.02 -0.04 1.99 1.92 1hcwA9 GLU 13 HG2 0.12 0.10 0.04 -0.04 2.34 2.55 1hcwA9 GLU 13 HG3 0.17 -0.11 0.04 -0.04 2.34 2.40 1hcwA9 LEU 14 H -0.16 0.11 0.02 -0.55 8.37 7.79 1hcwA9 LEU 14 HA -0.20 0.11 0.52 -0.75 4.35 4.02 1hcwA9 LEU 14 HB2 -0.15 -0.06 0.11 -0.04 1.64 1.50 1hcwA9 LEU 14 HB3 -0.17 0.05 0.03 -0.04 1.64 1.50 1hcwA9 LEU 14 HG -0.06 0.03 0.06 -0.04 1.64 1.63 1hcwA9 LEU 14 HD13 -0.10 0.01 -0.02 -0.04 0.93 0.78 1hcwA9 LEU 14 HD23 0.06 0.01 -0.01 -0.04 0.89 0.90 1hcwA9 ALA 15 H -0.13 0.22 -0.13 -0.55 8.40 7.82 1hcwA9 ALA 15 HA -0.06 0.08 0.57 -0.75 4.34 4.18 1hcwA9 ALA 15 HB3 -0.07 0.03 0.04 -0.04 1.41 1.37 1hcwA9 LYS 16 H -0.05 0.24 -0.17 -0.55 8.42 7.88 1hcwA9 LYS 16 HA -0.02 0.04 0.57 -0.75 4.32 4.15 1hcwA9 LYS 16 HB2 -0.03 0.09 0.30 -0.04 1.87 2.20 1hcwA9 LYS 16 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 1hcwA9 LYS 16 HG2 -0.02 -0.03 0.10 -0.04 1.46 1.47 1hcwA9 LYS 16 HG3 -0.01 0.00 0.09 -0.04 1.46 1.50 1hcwA9 LYS 16 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 1hcwA9 LYS 16 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 1hcwA9 LYS 16 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1hcwA9 LYS 16 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1hcwA9 LEU 17 H -0.06 0.51 -0.04 -0.55 8.37 8.24 1hcwA9 LEU 17 HA 0.02 0.02 0.47 -0.75 4.35 4.10 1hcwA9 LEU 17 HB2 -0.11 -0.01 0.12 -0.04 1.64 1.60 1hcwA9 LEU 17 HB3 -0.00 0.01 0.01 -0.04 1.64 1.63 1hcwA9 LEU 17 HG -0.04 0.02 0.05 -0.04 1.64 1.63 1hcwA9 LEU 17 HD13 -0.23 -0.04 -0.18 -0.04 0.93 0.44 1hcwA9 LEU 17 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1hcwA9 LEU 18 H -0.03 0.51 -0.05 -0.55 8.37 8.24 1hcwA9 LEU 18 HA 0.01 0.22 0.34 -0.75 4.35 4.16 1hcwA9 LEU 18 HB2 -0.02 0.02 0.15 -0.04 1.64 1.74 1hcwA9 LEU 18 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 1hcwA9 LEU 18 HG -0.02 0.00 0.12 -0.04 1.64 1.70 1hcwA9 LEU 18 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 1hcwA9 LEU 18 HD23 0.01 0.00 0.08 -0.04 0.89 0.94 1hcwA9 ARG 19 H -0.02 0.20 -0.23 -0.55 8.46 7.86 1hcwA9 ARG 19 HA -0.02 0.06 0.54 -0.75 4.34 4.17 1hcwA9 ARG 19 HB2 -0.02 0.09 0.05 -0.04 1.90 1.98 1hcwA9 ARG 19 HB3 -0.02 -0.02 -0.02 -0.04 1.80 1.70 1hcwA9 ARG 19 HG2 -0.02 -0.02 0.02 -0.04 1.67 1.61 1hcwA9 ARG 19 HG3 -0.02 0.00 0.01 -0.04 1.67 1.63 1hcwA9 ARG 19 HD2 -0.02 0.05 0.02 -0.04 3.22 3.22 1hcwA9 ARG 19 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 1hcwA9 LEU 20 H -0.01 0.21 -0.21 -0.55 8.37 7.82 1hcwA9 LEU 20 HA -0.10 0.03 0.64 -0.75 4.35 4.16 1hcwA9 LEU 20 HB2 0.06 0.10 0.18 -0.04 1.64 1.94 1hcwA9 LEU 20 HB3 0.07 -0.05 -0.02 -0.04 1.64 1.59 1hcwA9 LEU 20 HG -0.01 -0.02 0.02 -0.04 1.64 1.59 1hcwA9 LEU 20 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 1hcwA9 LEU 20 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1hcwA9 HIS 21 H 0.07 0.72 -0.06 -0.55 8.41 8.59 1hcwA9 HIS 21 HA 0.01 0.03 0.69 -0.75 4.63 4.60 1hcwA9 HIS 21 HB2 0.01 0.02 0.05 -0.04 3.26 3.30 1hcwA9 HIS 21 HB3 0.02 -0.05 -0.03 -0.04 3.20 3.10 1hcwA9 HIS 21 HD2 0.01 -0.03 -0.13 -0.04 6.97 6.77 1hcwA9 HIS 21 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 1hcwA9 ALA 22 H 0.04 0.10 0.07 -0.55 8.40 8.06 1hcwA9 ALA 22 HA 0.03 0.16 0.69 -0.75 4.34 4.47 1hcwA9 ALA 22 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1hcwA9 GLY 23 H 0.06 0.21 -0.06 -0.55 8.43 8.10 1hcwA9 GLY 23 HA2 0.05 0.12 0.13 -0.51 4.01 3.81 1hcwA9 GLY 23 HA3 0.04 0.10 0.22 -0.51 4.01 3.86