============================================================================= 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 -5.055 -1.927 1.820 -99.200 -91.000 PHE 7 1.000 -2.215 0.878 -1.324 -99.200 -91.000 HIS 20 0.900 6.356 3.346 -3.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA30 TYR 1 HA 0.04 -0.03 0.19 -0.75 4.56 4.01 1hcwA30 TYR 1 HB2 0.06 0.05 -0.02 -0.04 3.06 3.11 1hcwA30 TYR 1 HB3 0.05 0.00 0.06 -0.04 2.98 3.05 1hcwA30 TYR 1 HD2 0.11 0.23 -0.04 -0.04 7.15 7.41 1hcwA30 TYR 1 HE2 -0.03 -0.10 -0.08 -0.04 6.85 6.60 1hcwA30 THR 2 H 0.07 0.08 0.08 -0.55 8.28 7.96 1hcwA30 THR 2 HA -0.07 0.17 0.34 -0.75 4.39 4.08 1hcwA30 THR 2 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 1hcwA30 THR 2 HG23 -0.04 0.03 -0.15 -0.04 1.22 1.02 1hcwA30 VAL 3 H -0.06 0.27 0.12 -0.55 8.24 8.02 1hcwA30 VAL 3 HA 0.07 0.15 0.66 -0.75 4.13 4.26 1hcwA30 VAL 3 HB 0.11 -0.02 0.16 -0.04 2.12 2.32 1hcwA30 VAL 3 HG13 0.11 -0.01 -0.02 -0.04 0.97 1.01 1hcwA30 VAL 3 HG23 0.31 0.03 -0.04 -0.04 0.95 1.20 1hcwA30 PRO 4 HA -0.01 -0.01 0.51 -0.51 4.44 4.42 1hcwA30 PRO 4 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 1hcwA30 PRO 4 HB3 -0.01 0.03 0.09 -0.04 2.02 2.10 1hcwA30 PRO 4 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1hcwA30 PRO 4 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1hcwA30 PRO 4 HD2 0.03 0.08 0.11 -0.04 3.68 3.85 1hcwA30 PRO 4 HD3 0.03 0.23 0.08 -0.04 3.65 3.95 1hcwA30 SER 5 H -0.06 0.16 0.21 -0.55 8.46 8.22 1hcwA30 SER 5 HA -0.07 0.16 0.39 -0.75 4.49 4.21 1hcwA30 SER 5 HB2 -0.04 0.03 -0.04 -0.04 3.95 3.85 1hcwA30 SER 5 HB3 -0.06 -0.03 0.08 -0.04 3.93 3.88 1hcwA30 THR 7 HA -0.22 0.11 -0.14 -0.75 4.39 3.37 1hcwA30 THR 7 HB -0.08 -0.12 -0.06 -0.04 4.32 4.02 1hcwA30 THR 7 HG23 -0.07 -0.01 -0.00 -0.04 1.22 1.10 1hcwA30 PHE 8 H -0.51 0.07 0.03 -0.55 8.34 7.38 1hcwA30 PHE 8 HA -0.14 0.14 0.42 -0.75 4.62 4.29 1hcwA30 PHE 8 HB2 -0.32 -0.24 0.21 -0.04 3.15 2.76 1hcwA30 PHE 8 HB3 -0.07 -0.04 0.10 -0.04 3.06 3.01 1hcwA30 PHE 8 HD2 -0.58 0.07 0.04 -0.04 7.28 6.77 1hcwA30 PHE 8 HE2 -0.03 0.04 -0.01 -0.04 7.38 7.34 1hcwA30 PHE 8 HZ 0.00 0.03 -0.01 -0.04 7.32 7.31 1hcwA30 SER 9 H 0.32 -0.18 0.01 -0.55 8.46 8.06 1hcwA30 SER 9 HA 0.11 0.23 0.54 -0.75 4.49 4.61 1hcwA30 SER 9 HB2 0.11 -0.19 0.13 -0.04 3.95 3.96 1hcwA30 SER 9 HB3 0.08 0.06 0.11 -0.04 3.93 4.14 1hcwA30 ARG 10 H 0.14 0.04 0.02 -0.55 8.46 8.11 1hcwA30 ARG 10 HA 0.08 0.16 0.74 -0.75 4.34 4.56 1hcwA30 ARG 10 HB2 0.03 0.05 0.05 -0.04 1.90 1.99 1hcwA30 ARG 10 HB3 0.08 0.13 -0.31 -0.04 1.80 1.66 1hcwA30 ARG 10 HG2 0.04 -0.07 0.02 -0.04 1.67 1.62 1hcwA30 ARG 10 HG3 0.01 0.02 0.08 -0.04 1.67 1.74 1hcwA30 ARG 10 HD2 0.03 0.04 -0.04 -0.04 3.22 3.20 1hcwA30 ARG 10 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 1hcwA30 SER 11 H -0.38 0.21 0.09 -0.55 8.46 7.83 1hcwA30 SER 11 HA -0.29 -0.09 0.32 -0.75 4.49 3.68 1hcwA30 SER 11 HB2 -0.17 0.03 0.16 -0.04 3.95 3.93 1hcwA30 SER 11 HB3 -0.29 0.03 0.10 -0.04 3.93 3.73 1hcwA30 ASP 12 H -0.00 -0.29 -0.13 -0.55 8.40 7.43 1hcwA30 ASP 12 HA -0.04 0.20 0.56 -0.75 4.63 4.60 1hcwA30 ASP 12 HB2 0.01 -0.07 -0.01 -0.04 2.71 2.60 1hcwA30 ASP 12 HB3 -0.00 0.02 0.02 -0.04 2.70 2.70 1hcwA30 GLU 13 H 0.04 -0.15 0.11 -0.55 8.60 8.06 1hcwA30 GLU 13 HA -0.02 0.19 0.49 -0.75 4.29 4.20 1hcwA30 GLU 13 HB2 0.04 -0.15 0.21 -0.04 2.09 2.15 1hcwA30 GLU 13 HB3 0.03 0.15 0.05 -0.04 1.99 2.19 1hcwA30 GLU 13 HG2 0.08 -0.10 0.03 -0.04 2.34 2.31 1hcwA30 GLU 13 HG3 0.14 0.05 -0.04 -0.04 2.34 2.46 1hcwA30 LEU 14 H -0.29 0.05 0.08 -0.55 8.37 7.66 1hcwA30 LEU 14 HA -0.50 0.10 0.43 -0.75 4.35 3.63 1hcwA30 LEU 14 HB2 -0.54 0.02 0.14 -0.04 1.64 1.22 1hcwA30 LEU 14 HB3 -0.13 -0.07 0.08 -0.04 1.64 1.48 1hcwA30 LEU 14 HG -0.10 0.03 -0.11 -0.04 1.64 1.42 1hcwA30 LEU 14 HD13 0.04 0.02 0.02 -0.04 0.93 0.98 1hcwA30 LEU 14 HD23 0.07 0.02 -0.03 -0.04 0.89 0.90 1hcwA30 ALA 15 H -0.12 0.02 -0.31 -0.55 8.40 7.44 1hcwA30 ALA 15 HA -0.08 0.11 0.50 -0.75 4.34 4.11 1hcwA30 ALA 15 HB3 -0.07 0.02 -0.06 -0.04 1.41 1.26 1hcwA30 LYS 16 H -0.07 0.21 -0.24 -0.55 8.42 7.76 1hcwA30 LYS 16 HA -0.04 0.06 0.63 -0.75 4.32 4.22 1hcwA30 LYS 16 HB2 -0.03 0.13 0.21 -0.04 1.87 2.14 1hcwA30 LYS 16 HB3 -0.03 0.02 0.32 -0.04 1.79 2.05 1hcwA30 LYS 16 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 1hcwA30 LYS 16 HG3 -0.00 -0.01 -0.05 -0.04 1.46 1.35 1hcwA30 LYS 16 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.65 1hcwA30 LYS 16 HD3 -0.01 0.01 0.06 -0.04 1.68 1.69 1hcwA30 LYS 16 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1hcwA30 LYS 16 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 1hcwA30 LEU 17 H -0.09 0.58 0.10 -0.55 8.37 8.42 1hcwA30 LEU 17 HA -0.06 0.02 0.48 -0.75 4.35 4.04 1hcwA30 LEU 17 HB2 -0.08 0.01 0.08 -0.04 1.64 1.62 1hcwA30 LEU 17 HB3 -0.02 0.02 0.02 -0.04 1.64 1.62 1hcwA30 LEU 17 HG 0.11 -0.00 0.02 -0.04 1.64 1.73 1hcwA30 LEU 17 HD13 0.03 -0.05 -0.03 -0.04 0.93 0.85 1hcwA30 LEU 17 HD23 0.30 0.00 -0.02 -0.04 0.89 1.12 1hcwA30 LEU 18 H -0.18 0.59 0.04 -0.55 8.37 8.28 1hcwA30 LEU 18 HA -0.29 0.28 0.53 -0.75 4.35 4.11 1hcwA30 LEU 18 HB2 -0.10 0.09 0.10 -0.04 1.64 1.68 1hcwA30 LEU 18 HB3 -0.08 -0.04 0.08 -0.04 1.64 1.56 1hcwA30 LEU 18 HG -0.12 0.11 0.10 -0.04 1.64 1.69 1hcwA30 LEU 18 HD13 -0.07 -0.05 0.04 -0.04 0.93 0.81 1hcwA30 LEU 18 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 1hcwA30 ARG 19 H -0.09 0.21 -0.58 -0.55 8.46 7.45 1hcwA30 ARG 19 HA -0.04 0.06 0.60 -0.75 4.34 4.20 1hcwA30 ARG 19 HB2 -0.04 0.21 0.14 -0.04 1.90 2.17 1hcwA30 ARG 19 HB3 -0.02 -0.07 0.01 -0.04 1.80 1.68 1hcwA30 ARG 19 HG2 -0.04 0.11 0.05 -0.04 1.67 1.75 1hcwA30 ARG 19 HG3 -0.03 -0.04 0.08 -0.04 1.67 1.63 1hcwA30 ARG 19 HD2 -0.02 -0.00 0.03 -0.04 3.22 3.18 1hcwA30 ARG 19 HD3 -0.03 -0.04 0.00 -0.04 3.22 3.11 1hcwA30 LEU 20 H -0.05 0.24 -0.02 -0.55 8.37 8.00 1hcwA30 LEU 20 HA 0.02 0.07 0.67 -0.75 4.35 4.35 1hcwA30 LEU 20 HB2 0.06 0.08 0.18 -0.04 1.64 1.92 1hcwA30 LEU 20 HB3 0.11 -0.04 -0.01 -0.04 1.64 1.65 1hcwA30 LEU 20 HG 0.02 -0.00 0.01 -0.04 1.64 1.63 1hcwA30 LEU 20 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 1hcwA30 LEU 20 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 1hcwA30 HIS 21 H -0.17 0.49 -0.02 -0.55 8.41 8.17 1hcwA30 HIS 21 HA 0.01 0.08 0.68 -0.75 4.63 4.65 1hcwA30 HIS 21 HB2 0.02 -0.05 -0.02 -0.04 3.26 3.17 1hcwA30 HIS 21 HB3 0.01 -0.00 -0.15 -0.04 3.20 3.02 1hcwA30 HIS 21 HD2 0.02 -0.03 0.03 -0.04 6.97 6.95 1hcwA30 HIS 21 HE1 0.07 -0.02 -0.04 -0.04 7.75 7.72 1hcwA30 ALA 22 H 0.05 0.25 -0.07 -0.55 8.40 8.08 1hcwA30 ALA 22 HA 0.02 0.06 0.65 -0.75 4.34 4.31 1hcwA30 ALA 22 HB3 -0.01 0.08 0.06 -0.04 1.41 1.50 1hcwA30 GLY 23 H 0.07 0.17 -0.09 -0.55 8.43 8.03 1hcwA30 GLY 23 HA2 0.03 0.10 0.18 -0.51 4.01 3.80 1hcwA30 GLY 23 HA3 0.04 0.11 0.25 -0.51 4.01 3.90