============================================================================= 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 -4.569 -1.660 2.782 -99.200 -91.000 PHE 7 1.000 -2.453 0.960 -0.861 -99.200 -91.000 HIS 20 0.900 10.609 2.446 -5.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA24 TYR 1 HA 0.08 -0.03 0.17 -0.75 4.56 4.02 1hcwA24 TYR 1 HB2 0.19 0.02 -0.11 -0.04 3.06 3.11 1hcwA24 TYR 1 HB3 0.32 -0.09 -0.12 -0.04 2.98 3.04 1hcwA24 TYR 1 HD2 0.13 -0.06 -0.21 -0.04 7.15 6.98 1hcwA24 TYR 1 HE2 -0.04 -0.02 -0.09 -0.04 6.85 6.65 1hcwA24 THR 2 H 0.28 0.20 0.08 -0.55 8.28 8.29 1hcwA24 THR 2 HA 0.12 0.17 0.40 -0.75 4.39 4.33 1hcwA24 THR 2 HB 0.07 -0.02 -0.06 -0.04 4.32 4.27 1hcwA24 THR 2 HG23 0.04 0.05 0.06 -0.04 1.22 1.33 1hcwA24 VAL 3 H 0.06 0.34 -0.11 -0.55 8.24 7.98 1hcwA24 VAL 3 HA 0.11 0.13 0.46 -0.75 4.13 4.08 1hcwA24 VAL 3 HB 0.15 -0.02 0.05 -0.04 2.12 2.27 1hcwA24 VAL 3 HG13 0.10 -0.00 -0.02 -0.04 0.97 1.01 1hcwA24 VAL 3 HG23 0.34 -0.01 -0.10 -0.04 0.95 1.14 1hcwA24 PRO 4 HA -0.02 0.00 0.42 -0.51 4.44 4.34 1hcwA24 PRO 4 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 1hcwA24 PRO 4 HB3 -0.00 0.04 0.02 -0.04 2.02 2.03 1hcwA24 PRO 4 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1hcwA24 PRO 4 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 1hcwA24 PRO 4 HD2 0.03 0.11 0.12 -0.04 3.68 3.89 1hcwA24 PRO 4 HD3 0.04 0.11 0.09 -0.04 3.65 3.85 1hcwA24 SER 5 H -0.05 0.11 0.13 -0.55 8.46 8.11 1hcwA24 SER 5 HA -0.06 0.21 0.60 -0.75 4.49 4.49 1hcwA24 SER 5 HB2 -0.05 0.03 0.09 -0.04 3.95 3.98 1hcwA24 SER 5 HB3 -0.04 -0.02 0.03 -0.04 3.93 3.86 1hcwA24 THR 7 HA 0.11 0.05 -0.06 -0.75 4.39 3.73 1hcwA24 THR 7 HB 0.06 0.12 0.07 -0.04 4.32 4.53 1hcwA24 THR 7 HG23 0.02 0.02 0.12 -0.04 1.22 1.34 1hcwA24 PHE 8 H 0.40 -0.02 -0.09 -0.55 8.34 8.08 1hcwA24 PHE 8 HA -0.03 0.10 0.36 -0.75 4.62 4.30 1hcwA24 PHE 8 HB2 -0.22 0.04 0.02 -0.04 3.15 2.94 1hcwA24 PHE 8 HB3 -0.13 -0.26 0.08 -0.04 3.06 2.71 1hcwA24 PHE 8 HD2 -0.33 -0.01 -0.11 -0.04 7.28 6.80 1hcwA24 PHE 8 HE2 -0.18 0.02 -0.11 -0.04 7.38 7.06 1hcwA24 PHE 8 HZ -0.14 0.04 -0.08 -0.04 7.32 7.11 1hcwA24 SER 9 H 0.19 -0.14 0.01 -0.55 8.46 7.98 1hcwA24 SER 9 HA 0.11 0.23 0.60 -0.75 4.49 4.67 1hcwA24 SER 9 HB2 0.07 -0.23 0.20 -0.04 3.95 3.95 1hcwA24 SER 9 HB3 0.06 0.03 0.13 -0.04 3.93 4.12 1hcwA24 ARG 10 H 0.12 -0.18 0.13 -0.55 8.46 7.98 1hcwA24 ARG 10 HA 0.10 0.30 0.82 -0.75 4.34 4.80 1hcwA24 ARG 10 HB2 0.02 0.09 0.04 -0.04 1.90 2.01 1hcwA24 ARG 10 HB3 0.05 0.12 -0.32 -0.04 1.80 1.62 1hcwA24 ARG 10 HG2 0.04 -0.12 0.08 -0.04 1.67 1.63 1hcwA24 ARG 10 HG3 0.03 -0.04 0.05 -0.04 1.67 1.67 1hcwA24 ARG 10 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1hcwA24 ARG 10 HD3 0.01 0.07 -0.01 -0.04 3.22 3.24 1hcwA24 SER 11 H 0.06 -0.07 0.24 -0.55 8.46 8.15 1hcwA24 SER 11 HA 0.13 0.21 0.73 -0.75 4.49 4.81 1hcwA24 SER 11 HB2 0.02 -0.01 0.05 -0.04 3.95 3.96 1hcwA24 SER 11 HB3 0.02 0.05 0.07 -0.04 3.93 4.02 1hcwA24 ASP 12 H 0.02 0.02 0.20 -0.55 8.40 8.09 1hcwA24 ASP 12 HA -0.01 0.18 0.61 -0.75 4.63 4.65 1hcwA24 ASP 12 HB2 0.01 -0.07 0.17 -0.04 2.71 2.78 1hcwA24 ASP 12 HB3 -0.00 0.09 0.04 -0.04 2.70 2.78 1hcwA24 GLU 13 H -0.04 -0.05 -0.14 -0.55 8.60 7.82 1hcwA24 GLU 13 HA -0.08 0.12 0.27 -0.75 4.29 3.85 1hcwA24 GLU 13 HB2 -0.19 -0.11 0.09 -0.04 2.09 1.84 1hcwA24 GLU 13 HB3 -0.14 0.17 -0.01 -0.04 1.99 1.96 1hcwA24 GLU 13 HG2 0.02 -0.10 0.07 -0.04 2.34 2.28 1hcwA24 GLU 13 HG3 0.08 -0.04 0.04 -0.04 2.34 2.38 1hcwA24 LEU 14 H -0.57 0.10 -0.08 -0.55 8.37 7.27 1hcwA24 LEU 14 HA -0.59 0.09 0.40 -0.75 4.35 3.50 1hcwA24 LEU 14 HB2 -1.11 -0.01 0.06 -0.04 1.64 0.54 1hcwA24 LEU 14 HB3 -0.20 0.03 0.04 -0.04 1.64 1.47 1hcwA24 LEU 14 HG -0.16 0.01 -0.05 -0.04 1.64 1.40 1hcwA24 LEU 14 HD13 -0.22 0.01 -0.01 -0.04 0.93 0.67 1hcwA24 LEU 14 HD23 0.09 0.01 -0.02 -0.04 0.89 0.93 1hcwA24 ALA 15 H -0.10 0.16 -0.23 -0.55 8.40 7.67 1hcwA24 ALA 15 HA -0.05 0.08 0.61 -0.75 4.34 4.23 1hcwA24 ALA 15 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1hcwA24 LYS 16 H -0.07 0.40 -0.03 -0.55 8.42 8.16 1hcwA24 LYS 16 HA -0.02 0.03 0.62 -0.75 4.32 4.20 1hcwA24 LYS 16 HB2 -0.02 0.05 0.14 -0.04 1.87 1.99 1hcwA24 LYS 16 HB3 -0.04 0.01 0.21 -0.04 1.79 1.93 1hcwA24 LYS 16 HG2 -0.00 -0.06 -0.02 -0.04 1.46 1.34 1hcwA24 LYS 16 HG3 0.01 0.02 -0.10 -0.04 1.46 1.34 1hcwA24 LYS 16 HD2 0.01 0.00 -0.01 -0.04 1.69 1.64 1hcwA24 LYS 16 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 1hcwA24 LYS 16 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1hcwA24 LYS 16 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1hcwA24 LEU 17 H -0.06 0.59 0.09 -0.55 8.37 8.44 1hcwA24 LEU 17 HA 0.05 0.01 0.43 -0.75 4.35 4.09 1hcwA24 LEU 17 HB2 -0.01 0.03 0.08 -0.04 1.64 1.70 1hcwA24 LEU 17 HB3 0.06 0.07 0.00 -0.04 1.64 1.73 1hcwA24 LEU 17 HG 0.05 -0.02 -0.00 -0.04 1.64 1.63 1hcwA24 LEU 17 HD13 0.02 -0.05 -0.01 -0.04 0.93 0.85 1hcwA24 LEU 17 HD23 0.15 0.00 -0.04 -0.04 0.89 0.96 1hcwA24 LEU 18 H -0.04 0.42 -0.03 -0.55 8.37 8.17 1hcwA24 LEU 18 HA 0.02 0.28 0.54 -0.75 4.35 4.43 1hcwA24 LEU 18 HB2 -0.03 0.12 0.15 -0.04 1.64 1.84 1hcwA24 LEU 18 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.57 1hcwA24 LEU 18 HG 0.02 0.12 0.07 -0.04 1.64 1.81 1hcwA24 LEU 18 HD13 -0.03 -0.04 0.05 -0.04 0.93 0.87 1hcwA24 LEU 18 HD23 0.01 -0.03 0.02 -0.04 0.89 0.85 1hcwA24 ARG 19 H -0.02 0.27 -0.28 -0.55 8.46 7.89 1hcwA24 ARG 19 HA -0.02 0.04 0.58 -0.75 4.34 4.18 1hcwA24 ARG 19 HB2 -0.02 0.18 0.19 -0.04 1.90 2.20 1hcwA24 ARG 19 HB3 -0.02 -0.08 0.02 -0.04 1.80 1.68 1hcwA24 ARG 19 HG2 -0.02 -0.07 0.04 -0.04 1.67 1.59 1hcwA24 ARG 19 HG3 -0.02 0.00 0.09 -0.04 1.67 1.70 1hcwA24 ARG 19 HD2 -0.02 0.05 0.00 -0.04 3.22 3.22 1hcwA24 ARG 19 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.12 1hcwA24 LEU 20 H -0.01 0.46 -0.11 -0.55 8.37 8.17 1hcwA24 LEU 20 HA -0.10 0.02 0.64 -0.75 4.35 4.16 1hcwA24 LEU 20 HB2 0.06 0.11 0.16 -0.04 1.64 1.93 1hcwA24 LEU 20 HB3 0.06 -0.06 -0.03 -0.04 1.64 1.57 1hcwA24 LEU 20 HG -0.01 -0.01 0.02 -0.04 1.64 1.61 1hcwA24 LEU 20 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 1hcwA24 LEU 20 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1hcwA24 HIS 21 H 0.07 0.72 -0.09 -0.55 8.41 8.56 1hcwA24 HIS 21 HA 0.00 -0.00 0.69 -0.75 4.63 4.56 1hcwA24 HIS 21 HB2 0.01 0.06 0.08 -0.04 3.26 3.37 1hcwA24 HIS 21 HB3 0.01 -0.07 -0.01 -0.04 3.20 3.08 1hcwA24 HIS 21 HD2 0.00 -0.03 -0.14 -0.04 6.97 6.77 1hcwA24 HIS 21 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.66 1hcwA24 ALA 22 H 0.03 0.07 0.07 -0.55 8.40 8.02 1hcwA24 ALA 22 HA 0.03 0.18 0.70 -0.75 4.34 4.49 1hcwA24 ALA 22 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1hcwA24 GLY 23 H 0.05 0.01 -0.05 -0.55 8.43 7.90 1hcwA24 GLY 23 HA2 0.03 0.17 0.42 -0.51 4.01 4.12 1hcwA24 GLY 23 HA3 0.03 0.02 0.14 -0.51 4.01 3.69