============================================================================= 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 -3.668 -0.807 2.736 -99.200 -91.000 PHE 7 1.000 -2.264 1.283 -2.108 -99.200 -91.000 HIS 20 0.900 10.337 2.741 -5.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA8 TYR 1 HA 0.07 -0.02 0.16 -0.75 4.56 4.02 1hcwA8 TYR 1 HB2 0.18 -0.15 -0.03 -0.04 3.06 3.02 1hcwA8 TYR 1 HB3 0.30 -0.01 -0.06 -0.04 2.98 3.16 1hcwA8 TYR 1 HD2 0.13 -0.08 -0.13 -0.04 7.15 7.03 1hcwA8 TYR 1 HE2 -0.00 0.10 0.02 -0.04 6.85 6.93 1hcwA8 THR 2 H 0.10 0.20 0.08 -0.55 8.28 8.10 1hcwA8 THR 2 HA 0.15 0.18 0.31 -0.75 4.39 4.27 1hcwA8 THR 2 HB 0.06 0.01 -0.08 -0.04 4.32 4.27 1hcwA8 THR 2 HG23 0.04 0.06 0.06 -0.04 1.22 1.33 1hcwA8 VAL 3 H 0.15 0.32 -0.09 -0.55 8.24 8.07 1hcwA8 VAL 3 HA 0.15 0.18 0.59 -0.75 4.13 4.30 1hcwA8 VAL 3 HB 0.20 -0.01 0.08 -0.04 2.12 2.35 1hcwA8 VAL 3 HG13 0.11 0.01 -0.01 -0.04 0.97 1.03 1hcwA8 VAL 3 HG23 0.33 -0.00 -0.09 -0.04 0.95 1.14 1hcwA8 PRO 4 HA 0.02 -0.01 0.47 -0.51 4.44 4.41 1hcwA8 PRO 4 HB2 0.02 0.02 0.10 -0.04 2.28 2.38 1hcwA8 PRO 4 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1hcwA8 PRO 4 HG2 0.03 0.04 0.07 -0.04 2.03 2.12 1hcwA8 PRO 4 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 1hcwA8 PRO 4 HD2 0.05 0.11 0.10 -0.04 3.68 3.90 1hcwA8 PRO 4 HD3 0.06 0.12 0.06 -0.04 3.65 3.85 1hcwA8 SER 5 H -0.01 0.13 0.19 -0.55 8.46 8.22 1hcwA8 SER 5 HA -0.02 0.18 0.51 -0.75 4.49 4.41 1hcwA8 SER 5 HB2 -0.03 0.03 0.09 -0.04 3.95 3.99 1hcwA8 SER 5 HB3 -0.02 -0.01 -0.04 -0.04 3.93 3.83 1hcwA8 THR 7 HA 0.17 -0.11 -0.09 -0.75 4.39 3.61 1hcwA8 THR 7 HB 0.03 -0.06 0.09 -0.04 4.32 4.34 1hcwA8 THR 7 HG23 -0.01 -0.02 0.02 -0.04 1.22 1.16 1hcwA8 PHE 8 H 0.43 -0.05 -0.06 -0.55 8.34 8.11 1hcwA8 PHE 8 HA -0.01 0.16 0.46 -0.75 4.62 4.48 1hcwA8 PHE 8 HB2 -0.09 -0.12 0.12 -0.04 3.15 3.01 1hcwA8 PHE 8 HB3 -0.07 -0.03 0.11 -0.04 3.06 3.03 1hcwA8 PHE 8 HD2 -0.19 -0.02 -0.06 -0.04 7.28 6.96 1hcwA8 PHE 8 HE2 -0.14 0.02 -0.09 -0.04 7.38 7.13 1hcwA8 PHE 8 HZ -0.11 0.04 -0.07 -0.04 7.32 7.14 1hcwA8 SER 9 H 0.21 0.09 0.05 -0.55 8.46 8.27 1hcwA8 SER 9 HA 0.11 0.16 0.56 -0.75 4.49 4.56 1hcwA8 SER 9 HB2 0.07 -0.07 0.07 -0.04 3.95 3.98 1hcwA8 SER 9 HB3 0.06 0.03 0.02 -0.04 3.93 4.00 1hcwA8 ARG 10 H 0.10 0.28 0.06 -0.55 8.46 8.35 1hcwA8 ARG 10 HA 0.07 0.08 0.39 -0.75 4.34 4.12 1hcwA8 ARG 10 HB2 0.05 -0.01 -0.02 -0.04 1.90 1.87 1hcwA8 ARG 10 HB3 0.03 0.02 0.16 -0.04 1.80 1.97 1hcwA8 ARG 10 HG2 0.03 0.03 0.06 -0.04 1.67 1.75 1hcwA8 ARG 10 HG3 0.04 0.03 0.09 -0.04 1.67 1.79 1hcwA8 ARG 10 HD2 0.02 0.04 0.03 -0.04 3.22 3.26 1hcwA8 ARG 10 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 1hcwA8 SER 11 H 0.21 0.11 0.01 -0.55 8.46 8.24 1hcwA8 SER 11 HA 0.25 -0.03 0.41 -0.75 4.49 4.36 1hcwA8 SER 11 HB2 -0.00 0.00 -0.03 -0.04 3.95 3.88 1hcwA8 SER 11 HB3 0.03 0.13 0.04 -0.04 3.93 4.09 1hcwA8 ASP 12 H 0.05 0.62 0.12 -0.55 8.40 8.64 1hcwA8 ASP 12 HA 0.01 0.04 0.51 -0.75 4.63 4.44 1hcwA8 ASP 12 HB2 0.03 0.08 0.04 -0.04 2.71 2.82 1hcwA8 ASP 12 HB3 0.01 -0.01 0.02 -0.04 2.70 2.67 1hcwA8 GLU 13 H 0.01 0.10 -0.42 -0.55 8.60 7.74 1hcwA8 GLU 13 HA -0.08 0.14 0.49 -0.75 4.29 4.09 1hcwA8 GLU 13 HB2 -0.12 -0.13 0.15 -0.04 2.09 1.95 1hcwA8 GLU 13 HB3 -0.11 0.06 0.04 -0.04 1.99 1.95 1hcwA8 GLU 13 HG2 0.04 0.17 0.04 -0.04 2.34 2.55 1hcwA8 GLU 13 HG3 0.10 -0.10 0.06 -0.04 2.34 2.36 1hcwA8 LEU 14 H -0.60 0.09 0.06 -0.55 8.37 7.37 1hcwA8 LEU 14 HA -0.57 0.06 0.39 -0.75 4.35 3.48 1hcwA8 LEU 14 HB2 -1.52 -0.04 0.10 -0.04 1.64 0.15 1hcwA8 LEU 14 HB3 -0.45 0.04 0.04 -0.04 1.64 1.23 1hcwA8 LEU 14 HG -0.26 0.00 0.04 -0.04 1.64 1.39 1hcwA8 LEU 14 HD13 -0.42 0.01 -0.01 -0.04 0.93 0.48 1hcwA8 LEU 14 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.82 1hcwA8 ALA 15 H -0.07 0.20 -0.23 -0.55 8.40 7.75 1hcwA8 ALA 15 HA -0.04 0.09 0.63 -0.75 4.34 4.26 1hcwA8 ALA 15 HB3 -0.00 0.02 0.03 -0.04 1.41 1.41 1hcwA8 LYS 16 H -0.07 0.26 -0.21 -0.55 8.42 7.84 1hcwA8 LYS 16 HA -0.03 0.03 0.63 -0.75 4.32 4.20 1hcwA8 LYS 16 HB2 -0.03 0.07 0.21 -0.04 1.87 2.08 1hcwA8 LYS 16 HB3 -0.05 0.10 0.39 -0.04 1.79 2.18 1hcwA8 LYS 16 HG2 -0.02 -0.02 -0.04 -0.04 1.46 1.34 1hcwA8 LYS 16 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.42 1hcwA8 LYS 16 HD2 -0.01 0.00 0.04 -0.04 1.69 1.68 1hcwA8 LYS 16 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1hcwA8 LYS 16 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1hcwA8 LYS 16 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1hcwA8 LEU 17 H -0.11 0.57 0.15 -0.55 8.37 8.43 1hcwA8 LEU 17 HA -0.01 -0.02 0.44 -0.75 4.35 4.01 1hcwA8 LEU 17 HB2 -0.22 -0.02 0.06 -0.04 1.64 1.41 1hcwA8 LEU 17 HB3 -0.06 0.06 0.01 -0.04 1.64 1.62 1hcwA8 LEU 17 HG -0.00 -0.01 0.03 -0.04 1.64 1.61 1hcwA8 LEU 17 HD13 -0.09 -0.05 -0.04 -0.04 0.93 0.70 1hcwA8 LEU 17 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.85 1hcwA8 LEU 18 H -0.10 0.51 -0.14 -0.55 8.37 8.10 1hcwA8 LEU 18 HA -0.02 0.26 0.53 -0.75 4.35 4.37 1hcwA8 LEU 18 HB2 -0.05 0.02 0.13 -0.04 1.64 1.71 1hcwA8 LEU 18 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.50 1hcwA8 LEU 18 HG -0.09 0.01 0.11 -0.04 1.64 1.62 1hcwA8 LEU 18 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.76 1hcwA8 LEU 18 HD23 -0.01 -0.00 0.07 -0.04 0.89 0.90 1hcwA8 ARG 19 H -0.03 0.27 -0.30 -0.55 8.46 7.84 1hcwA8 ARG 19 HA -0.03 0.00 0.49 -0.75 4.34 4.05 1hcwA8 ARG 19 HB2 -0.03 0.19 0.19 -0.04 1.90 2.20 1hcwA8 ARG 19 HB3 -0.03 -0.08 0.03 -0.04 1.80 1.68 1hcwA8 ARG 19 HG2 -0.02 0.10 0.12 -0.04 1.67 1.82 1hcwA8 ARG 19 HG3 -0.02 -0.04 0.10 -0.04 1.67 1.67 1hcwA8 ARG 19 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 1hcwA8 ARG 19 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 1hcwA8 LEU 20 H -0.03 0.30 -0.11 -0.55 8.37 7.99 1hcwA8 LEU 20 HA -0.12 0.04 0.66 -0.75 4.35 4.18 1hcwA8 LEU 20 HB2 0.04 0.06 0.12 -0.04 1.64 1.81 1hcwA8 LEU 20 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.51 1hcwA8 LEU 20 HG -0.03 -0.00 -0.02 -0.04 1.64 1.55 1hcwA8 LEU 20 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1hcwA8 LEU 20 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.81 1hcwA8 HIS 21 H 0.05 0.74 0.02 -0.55 8.41 8.67 1hcwA8 HIS 21 HA -0.01 -0.00 0.73 -0.75 4.63 4.59 1hcwA8 HIS 21 HB2 -0.01 0.04 0.07 -0.04 3.26 3.32 1hcwA8 HIS 21 HB3 -0.00 -0.04 -0.06 -0.04 3.20 3.05 1hcwA8 HIS 21 HD2 -0.01 -0.03 -0.11 -0.04 6.97 6.78 1hcwA8 HIS 21 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 1hcwA8 ALA 22 H 0.04 -0.04 0.12 -0.55 8.40 7.98 1hcwA8 ALA 22 HA 0.03 0.18 0.86 -0.75 4.34 4.64 1hcwA8 ALA 22 HB3 0.00 0.06 0.02 -0.04 1.41 1.45 1hcwA8 GLY 23 H 0.03 0.02 0.07 -0.55 8.43 8.00 1hcwA8 GLY 23 HA2 0.03 0.04 0.18 -0.51 4.01 3.74 1hcwA8 GLY 23 HA3 0.02 0.19 0.42 -0.51 4.01 4.13