============================================================================= 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 -5.088 -2.054 1.767 -99.200 -91.000 PHE 7 1.000 -2.156 0.922 -1.100 -99.200 -91.000 HIS 20 0.900 10.535 2.609 -5.817 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA3 TYR 1 HA 0.04 -0.04 0.19 -0.75 4.56 4.00 1hcwA3 TYR 1 HB2 0.06 0.04 -0.02 -0.04 3.06 3.10 1hcwA3 TYR 1 HB3 0.05 0.00 0.05 -0.04 2.98 3.05 1hcwA3 TYR 1 HD2 0.12 0.25 -0.07 -0.04 7.15 7.41 1hcwA3 TYR 1 HE2 -0.02 -0.10 -0.14 -0.04 6.85 6.55 1hcwA3 THR 2 H 0.08 0.07 0.08 -0.55 8.28 7.96 1hcwA3 THR 2 HA -0.07 0.17 0.34 -0.75 4.39 4.08 1hcwA3 THR 2 HB 0.01 -0.04 0.07 -0.04 4.32 4.32 1hcwA3 THR 2 HG23 -0.04 0.04 -0.12 -0.04 1.22 1.05 1hcwA3 VAL 3 H -0.07 0.29 0.13 -0.55 8.24 8.03 1hcwA3 VAL 3 HA 0.07 0.14 0.67 -0.75 4.13 4.25 1hcwA3 VAL 3 HB 0.10 -0.02 0.13 -0.04 2.12 2.29 1hcwA3 VAL 3 HG13 0.10 -0.01 -0.03 -0.04 0.97 1.00 1hcwA3 VAL 3 HG23 0.31 0.02 -0.05 -0.04 0.95 1.19 1hcwA3 PRO 4 HA -0.03 -0.02 0.49 -0.51 4.44 4.38 1hcwA3 PRO 4 HB2 -0.01 0.02 0.09 -0.04 2.28 2.33 1hcwA3 PRO 4 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1hcwA3 PRO 4 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 1hcwA3 PRO 4 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1hcwA3 PRO 4 HD2 0.03 0.08 0.14 -0.04 3.68 3.88 1hcwA3 PRO 4 HD3 0.02 0.17 0.08 -0.04 3.65 3.88 1hcwA3 SER 5 H -0.07 0.13 0.19 -0.55 8.46 8.17 1hcwA3 SER 5 HA -0.08 0.18 0.51 -0.75 4.49 4.34 1hcwA3 SER 5 HB2 -0.07 0.02 0.07 -0.04 3.95 3.94 1hcwA3 SER 5 HB3 -0.05 -0.01 -0.06 -0.04 3.93 3.77 1hcwA3 THR 7 HA -0.21 0.11 -0.16 -0.75 4.39 3.37 1hcwA3 THR 7 HB -0.08 -0.11 -0.05 -0.04 4.32 4.04 1hcwA3 THR 7 HG23 -0.06 -0.01 0.01 -0.04 1.22 1.11 1hcwA3 PHE 8 H -0.48 0.09 0.02 -0.55 8.34 7.41 1hcwA3 PHE 8 HA -0.15 0.13 0.38 -0.75 4.62 4.23 1hcwA3 PHE 8 HB2 -0.36 -0.23 0.16 -0.04 3.15 2.68 1hcwA3 PHE 8 HB3 -0.08 -0.05 0.07 -0.04 3.06 2.96 1hcwA3 PHE 8 HD2 -0.61 0.07 0.02 -0.04 7.28 6.72 1hcwA3 PHE 8 HE2 -0.06 0.03 -0.02 -0.04 7.38 7.30 1hcwA3 PHE 8 HZ -0.02 0.03 -0.02 -0.04 7.32 7.28 1hcwA3 SER 9 H 0.31 -0.16 -0.03 -0.55 8.46 8.04 1hcwA3 SER 9 HA 0.12 0.22 0.52 -0.75 4.49 4.59 1hcwA3 SER 9 HB2 0.11 -0.19 0.13 -0.04 3.95 3.96 1hcwA3 SER 9 HB3 0.08 0.05 0.11 -0.04 3.93 4.13 1hcwA3 ARG 10 H 0.16 0.03 0.04 -0.55 8.46 8.13 1hcwA3 ARG 10 HA 0.04 0.18 0.73 -0.75 4.34 4.54 1hcwA3 ARG 10 HB2 0.01 0.06 0.08 -0.04 1.90 2.01 1hcwA3 ARG 10 HB3 0.08 0.15 -0.30 -0.04 1.80 1.68 1hcwA3 ARG 10 HG2 0.04 -0.07 0.06 -0.04 1.67 1.66 1hcwA3 ARG 10 HG3 0.01 -0.02 0.14 -0.04 1.67 1.76 1hcwA3 ARG 10 HD2 0.03 0.05 -0.03 -0.04 3.22 3.23 1hcwA3 ARG 10 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 1hcwA3 SER 11 H -0.57 0.24 0.07 -0.55 8.46 7.65 1hcwA3 SER 11 HA -0.41 0.03 0.39 -0.75 4.49 3.75 1hcwA3 SER 11 HB2 -0.15 0.02 0.07 -0.04 3.95 3.85 1hcwA3 SER 11 HB3 -0.22 0.04 0.01 -0.04 3.93 3.71 1hcwA3 ASP 12 H -0.02 0.55 -0.09 -0.55 8.40 8.29 1hcwA3 ASP 12 HA -0.03 0.12 0.51 -0.75 4.63 4.47 1hcwA3 ASP 12 HB2 -0.01 0.10 0.15 -0.04 2.71 2.92 1hcwA3 ASP 12 HB3 0.01 -0.05 0.02 -0.04 2.70 2.65 1hcwA3 GLU 13 H 0.05 -0.05 -0.30 -0.55 8.60 7.75 1hcwA3 GLU 13 HA -0.01 0.15 0.44 -0.75 4.29 4.11 1hcwA3 GLU 13 HB2 0.04 -0.16 0.11 -0.04 2.09 2.05 1hcwA3 GLU 13 HB3 0.02 0.14 0.01 -0.04 1.99 2.12 1hcwA3 GLU 13 HG2 0.08 -0.09 -0.01 -0.04 2.34 2.27 1hcwA3 GLU 13 HG3 0.13 0.04 -0.07 -0.04 2.34 2.40 1hcwA3 LEU 14 H -0.27 0.05 -0.02 -0.55 8.37 7.59 1hcwA3 LEU 14 HA -0.49 0.07 0.42 -0.75 4.35 3.61 1hcwA3 LEU 14 HB2 -0.52 -0.00 0.12 -0.04 1.64 1.20 1hcwA3 LEU 14 HB3 -0.10 0.01 0.11 -0.04 1.64 1.62 1hcwA3 LEU 14 HG -0.07 0.02 -0.10 -0.04 1.64 1.45 1hcwA3 LEU 14 HD13 0.07 0.02 0.02 -0.04 0.93 0.99 1hcwA3 LEU 14 HD23 0.09 0.01 -0.01 -0.04 0.89 0.94 1hcwA3 ALA 15 H -0.09 0.22 -0.19 -0.55 8.40 7.80 1hcwA3 ALA 15 HA -0.04 0.07 0.53 -0.75 4.34 4.14 1hcwA3 ALA 15 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 1hcwA3 LYS 16 H -0.04 0.29 -0.18 -0.55 8.42 7.94 1hcwA3 LYS 16 HA -0.01 0.02 0.62 -0.75 4.32 4.20 1hcwA3 LYS 16 HB2 -0.01 0.06 0.20 -0.04 1.87 2.07 1hcwA3 LYS 16 HB3 -0.01 0.07 0.35 -0.04 1.79 2.15 1hcwA3 LYS 16 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1hcwA3 LYS 16 HG3 0.02 -0.00 -0.07 -0.04 1.46 1.36 1hcwA3 LYS 16 HD2 0.00 -0.01 0.04 -0.04 1.69 1.69 1hcwA3 LYS 16 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 1hcwA3 LYS 16 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 1hcwA3 LYS 16 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1hcwA3 LEU 17 H -0.03 0.61 0.11 -0.55 8.37 8.51 1hcwA3 LEU 17 HA 0.06 -0.02 0.48 -0.75 4.35 4.12 1hcwA3 LEU 17 HB2 -0.00 0.02 0.09 -0.04 1.64 1.70 1hcwA3 LEU 17 HB3 0.09 0.05 0.03 -0.04 1.64 1.77 1hcwA3 LEU 17 HG 0.08 -0.02 0.02 -0.04 1.64 1.68 1hcwA3 LEU 17 HD13 0.03 -0.05 -0.04 -0.04 0.93 0.83 1hcwA3 LEU 17 HD23 0.21 -0.00 -0.03 -0.04 0.89 1.03 1hcwA3 LEU 18 H -0.02 0.59 0.04 -0.55 8.37 8.43 1hcwA3 LEU 18 HA 0.03 0.22 0.51 -0.75 4.35 4.36 1hcwA3 LEU 18 HB2 -0.01 0.09 0.10 -0.04 1.64 1.78 1hcwA3 LEU 18 HB3 0.01 -0.05 0.03 -0.04 1.64 1.59 1hcwA3 LEU 18 HG 0.04 0.06 0.09 -0.04 1.64 1.78 1hcwA3 LEU 18 HD13 0.02 -0.04 0.04 -0.04 0.93 0.91 1hcwA3 LEU 18 HD23 0.03 -0.02 0.00 -0.04 0.89 0.85 1hcwA3 ARG 19 H -0.01 0.25 -0.43 -0.55 8.46 7.73 1hcwA3 ARG 19 HA -0.01 0.03 0.61 -0.75 4.34 4.22 1hcwA3 ARG 19 HB2 -0.01 0.16 0.21 -0.04 1.90 2.22 1hcwA3 ARG 19 HB3 -0.02 -0.08 0.02 -0.04 1.80 1.68 1hcwA3 ARG 19 HG2 -0.01 0.04 0.06 -0.04 1.67 1.72 1hcwA3 ARG 19 HG3 -0.01 -0.05 0.06 -0.04 1.67 1.62 1hcwA3 ARG 19 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 1hcwA3 ARG 19 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.20 1hcwA3 LEU 20 H 0.00 0.35 0.01 -0.55 8.37 8.19 1hcwA3 LEU 20 HA -0.11 0.04 0.65 -0.75 4.35 4.17 1hcwA3 LEU 20 HB2 0.06 0.07 0.17 -0.04 1.64 1.90 1hcwA3 LEU 20 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.53 1hcwA3 LEU 20 HG -0.01 -0.00 0.01 -0.04 1.64 1.60 1hcwA3 LEU 20 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1hcwA3 LEU 20 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.82 1hcwA3 HIS 21 H 0.08 0.77 0.06 -0.55 8.41 8.77 1hcwA3 HIS 21 HA 0.01 0.01 0.72 -0.75 4.63 4.62 1hcwA3 HIS 21 HB2 0.02 0.03 0.08 -0.04 3.26 3.36 1hcwA3 HIS 21 HB3 0.02 -0.04 -0.06 -0.04 3.20 3.08 1hcwA3 HIS 21 HD2 0.01 -0.02 -0.10 -0.04 6.97 6.82 1hcwA3 HIS 21 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 1hcwA3 ALA 22 H 0.06 -0.01 0.11 -0.55 8.40 8.01 1hcwA3 ALA 22 HA 0.06 0.17 0.84 -0.75 4.34 4.66 1hcwA3 ALA 22 HB3 0.02 0.06 0.01 -0.04 1.41 1.47 1hcwA3 GLY 23 H 0.05 0.04 0.06 -0.55 8.43 8.03 1hcwA3 GLY 23 HA2 0.04 0.11 0.18 -0.51 4.01 3.82 1hcwA3 GLY 23 HA3 0.03 0.12 0.26 -0.51 4.01 3.91