============================================================================= 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 -4.427 -1.213 2.652 -99.200 -91.000 PHE 7 1.000 -2.198 1.219 -1.393 -99.200 -91.000 HIS 20 0.900 9.959 2.380 -6.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA7 TYR 1 HA 0.07 0.01 0.16 -0.75 4.56 4.05 1hcwA7 TYR 1 HB2 0.18 -0.18 -0.13 -0.04 3.06 2.90 1hcwA7 TYR 1 HB3 0.30 0.03 -0.13 -0.04 2.98 3.14 1hcwA7 TYR 1 HD2 0.12 -0.09 -0.27 -0.04 7.15 6.87 1hcwA7 TYR 1 HE2 -0.04 0.01 -0.06 -0.04 6.85 6.72 1hcwA7 THR 2 H 0.27 0.24 0.08 -0.55 8.28 8.32 1hcwA7 THR 2 HA 0.15 0.17 0.38 -0.75 4.39 4.34 1hcwA7 THR 2 HB 0.08 -0.05 -0.06 -0.04 4.32 4.25 1hcwA7 THR 2 HG23 0.05 0.03 0.05 -0.04 1.22 1.31 1hcwA7 VAL 3 H 0.13 0.30 -0.10 -0.55 8.24 8.02 1hcwA7 VAL 3 HA 0.14 0.15 0.60 -0.75 4.13 4.27 1hcwA7 VAL 3 HB 0.20 0.03 0.12 -0.04 2.12 2.43 1hcwA7 VAL 3 HG13 0.10 0.01 -0.01 -0.04 0.97 1.02 1hcwA7 VAL 3 HG23 0.25 -0.00 -0.10 -0.04 0.95 1.06 1hcwA7 PRO 4 HA 0.02 0.08 0.44 -0.51 4.44 4.47 1hcwA7 PRO 4 HB2 0.02 0.04 0.08 -0.04 2.28 2.38 1hcwA7 PRO 4 HB3 0.02 -0.04 0.11 -0.04 2.02 2.06 1hcwA7 PRO 4 HG2 0.03 0.05 0.06 -0.04 2.03 2.12 1hcwA7 PRO 4 HG3 0.03 0.04 0.05 -0.04 2.03 2.10 1hcwA7 PRO 4 HD2 0.06 0.12 0.08 -0.04 3.68 3.90 1hcwA7 PRO 4 HD3 0.06 0.10 -0.02 -0.04 3.65 3.75 1hcwA7 SER 5 H 0.01 0.06 -0.07 -0.55 8.46 7.91 1hcwA7 SER 5 HA -0.02 0.03 0.14 -0.75 4.49 3.89 1hcwA7 SER 5 HB2 -0.03 0.01 0.10 -0.04 3.95 3.98 1hcwA7 SER 5 HB3 -0.01 -0.07 -0.03 -0.04 3.93 3.77 1hcwA7 THR 7 HA 0.15 -0.10 -0.08 -0.75 4.39 3.60 1hcwA7 THR 7 HB 0.02 -0.10 -0.02 -0.04 4.32 4.18 1hcwA7 THR 7 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 1hcwA7 PHE 8 H 0.35 0.09 -0.09 -0.55 8.34 8.13 1hcwA7 PHE 8 HA -0.01 0.14 0.52 -0.75 4.62 4.52 1hcwA7 PHE 8 HB2 -0.15 -0.00 -0.02 -0.04 3.15 2.94 1hcwA7 PHE 8 HB3 -0.09 -0.16 0.07 -0.04 3.06 2.85 1hcwA7 PHE 8 HD2 -0.30 -0.04 -0.15 -0.04 7.28 6.75 1hcwA7 PHE 8 HE2 -0.17 0.01 -0.11 -0.04 7.38 7.07 1hcwA7 PHE 8 HZ -0.13 0.04 -0.09 -0.04 7.32 7.11 1hcwA7 SER 9 H 0.24 0.18 0.12 -0.55 8.46 8.45 1hcwA7 SER 9 HA 0.13 0.18 0.51 -0.75 4.49 4.55 1hcwA7 SER 9 HB2 0.09 -0.11 0.14 -0.04 3.95 4.02 1hcwA7 SER 9 HB3 0.07 -0.01 0.10 -0.04 3.93 4.06 1hcwA7 ARG 10 H 0.10 0.23 0.09 -0.55 8.46 8.33 1hcwA7 ARG 10 HA 0.11 0.09 0.23 -0.75 4.34 4.02 1hcwA7 ARG 10 HB2 -0.06 0.06 0.08 -0.04 1.90 1.94 1hcwA7 ARG 10 HB3 0.02 0.08 0.15 -0.04 1.80 2.01 1hcwA7 ARG 10 HG2 0.03 -0.07 0.06 -0.04 1.67 1.64 1hcwA7 ARG 10 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.59 1hcwA7 ARG 10 HD2 -0.02 0.03 0.00 -0.04 3.22 3.19 1hcwA7 ARG 10 HD3 0.00 0.04 0.03 -0.04 3.22 3.25 1hcwA7 SER 11 H 0.07 -0.03 0.13 -0.55 8.46 8.09 1hcwA7 SER 11 HA 0.09 0.22 0.98 -0.75 4.49 5.03 1hcwA7 SER 11 HB2 -0.00 0.04 -0.12 -0.04 3.95 3.83 1hcwA7 SER 11 HB3 0.02 -0.03 0.06 -0.04 3.93 3.93 1hcwA7 ASP 12 H 0.04 0.06 0.15 -0.55 8.40 8.10 1hcwA7 ASP 12 HA 0.01 0.14 0.60 -0.75 4.63 4.62 1hcwA7 ASP 12 HB2 0.02 -0.01 0.13 -0.04 2.71 2.81 1hcwA7 ASP 12 HB3 0.02 0.01 0.07 -0.04 2.70 2.77 1hcwA7 GLU 13 H 0.03 0.21 -0.12 -0.55 8.60 8.17 1hcwA7 GLU 13 HA -0.02 0.09 0.35 -0.75 4.29 3.96 1hcwA7 GLU 13 HB2 0.01 0.08 0.20 -0.04 2.09 2.35 1hcwA7 GLU 13 HB3 -0.01 0.09 0.03 -0.04 1.99 2.06 1hcwA7 GLU 13 HG2 0.06 -0.05 0.07 -0.04 2.34 2.38 1hcwA7 GLU 13 HG3 0.12 -0.06 0.06 -0.04 2.34 2.41 1hcwA7 LEU 14 H -0.34 0.16 -0.04 -0.55 8.37 7.60 1hcwA7 LEU 14 HA -0.55 0.07 0.40 -0.75 4.35 3.51 1hcwA7 LEU 14 HB2 -1.32 0.01 0.05 -0.04 1.64 0.34 1hcwA7 LEU 14 HB3 -0.25 0.03 0.06 -0.04 1.64 1.45 1hcwA7 LEU 14 HG -0.35 0.00 0.02 -0.04 1.64 1.27 1hcwA7 LEU 14 HD13 -0.32 0.02 -0.03 -0.04 0.93 0.56 1hcwA7 LEU 14 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 1hcwA7 ALA 15 H -0.07 0.17 -0.23 -0.55 8.40 7.73 1hcwA7 ALA 15 HA -0.05 0.06 0.60 -0.75 4.34 4.20 1hcwA7 ALA 15 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 1hcwA7 LYS 16 H -0.05 0.33 -0.12 -0.55 8.42 8.02 1hcwA7 LYS 16 HA -0.01 0.02 0.64 -0.75 4.32 4.21 1hcwA7 LYS 16 HB2 -0.01 0.08 0.18 -0.04 1.87 2.08 1hcwA7 LYS 16 HB3 -0.02 0.06 0.29 -0.04 1.79 2.08 1hcwA7 LYS 16 HG2 0.01 -0.06 -0.00 -0.04 1.46 1.37 1hcwA7 LYS 16 HG3 0.01 0.00 -0.09 -0.04 1.46 1.34 1hcwA7 LYS 16 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 1hcwA7 LYS 16 HD3 0.00 0.01 0.05 -0.04 1.68 1.70 1hcwA7 LYS 16 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 1hcwA7 LYS 16 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1hcwA7 LEU 17 H -0.06 0.58 0.09 -0.55 8.37 8.43 1hcwA7 LEU 17 HA 0.04 -0.00 0.40 -0.75 4.35 4.03 1hcwA7 LEU 17 HB2 -0.07 0.02 0.05 -0.04 1.64 1.59 1hcwA7 LEU 17 HB3 0.04 0.06 -0.01 -0.04 1.64 1.69 1hcwA7 LEU 17 HG 0.05 -0.03 -0.01 -0.04 1.64 1.61 1hcwA7 LEU 17 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.82 1hcwA7 LEU 17 HD23 0.16 0.00 -0.05 -0.04 0.89 0.96 1hcwA7 LEU 18 H -0.07 0.48 -0.03 -0.55 8.37 8.21 1hcwA7 LEU 18 HA 0.00 0.25 0.44 -0.75 4.35 4.29 1hcwA7 LEU 18 HB2 -0.05 0.02 0.11 -0.04 1.64 1.69 1hcwA7 LEU 18 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.54 1hcwA7 LEU 18 HG -0.08 -0.03 0.06 -0.04 1.64 1.56 1hcwA7 LEU 18 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1hcwA7 LEU 18 HD23 -0.01 0.02 0.07 -0.04 0.89 0.93 1hcwA7 ARG 19 H -0.02 0.21 -0.20 -0.55 8.46 7.89 1hcwA7 ARG 19 HA -0.02 0.05 0.57 -0.75 4.34 4.18 1hcwA7 ARG 19 HB2 -0.02 -0.05 0.05 -0.04 1.90 1.84 1hcwA7 ARG 19 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.79 1hcwA7 ARG 19 HG2 -0.02 0.26 0.14 -0.04 1.67 2.01 1hcwA7 ARG 19 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.58 1hcwA7 ARG 19 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.10 1hcwA7 ARG 19 HD3 -0.01 -0.02 0.05 -0.04 3.22 3.19 1hcwA7 LEU 20 H -0.01 0.29 -0.17 -0.55 8.37 7.94 1hcwA7 LEU 20 HA -0.10 0.03 0.62 -0.75 4.35 4.14 1hcwA7 LEU 20 HB2 0.06 0.10 0.14 -0.04 1.64 1.89 1hcwA7 LEU 20 HB3 0.06 -0.05 -0.04 -0.04 1.64 1.57 1hcwA7 LEU 20 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 1hcwA7 LEU 20 HD13 0.04 0.01 -0.04 -0.04 0.93 0.89 1hcwA7 LEU 20 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.83 1hcwA7 HIS 21 H 0.07 0.74 -0.09 -0.55 8.41 8.59 1hcwA7 HIS 21 HA -0.00 -0.00 0.69 -0.75 4.63 4.56 1hcwA7 HIS 21 HB2 0.01 0.04 0.07 -0.04 3.26 3.34 1hcwA7 HIS 21 HB3 0.01 -0.06 -0.02 -0.04 3.20 3.08 1hcwA7 HIS 21 HD2 0.00 -0.03 -0.14 -0.04 6.97 6.76 1hcwA7 HIS 21 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.66 1hcwA7 ALA 22 H 0.03 0.06 0.07 -0.55 8.40 8.02 1hcwA7 ALA 22 HA 0.02 0.18 0.69 -0.75 4.34 4.48 1hcwA7 ALA 22 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 1hcwA7 GLY 23 H 0.05 0.01 -0.05 -0.55 8.43 7.89 1hcwA7 GLY 23 HA2 0.03 0.03 0.12 -0.51 4.01 3.68 1hcwA7 GLY 23 HA3 0.03 0.21 0.38 -0.51 4.01 4.12