============================================================================= 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 -4.359 -1.853 1.954 -99.200 -91.000 PHE 7 1.000 -2.029 1.254 -1.495 -99.200 -91.000 HIS 20 0.900 9.109 3.110 -6.082 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA29 TYR 1 HA 0.06 0.00 0.21 -0.75 4.56 4.08 1hcwA29 TYR 1 HB2 0.15 0.11 -0.18 -0.04 3.06 3.10 1hcwA29 TYR 1 HB3 0.21 -0.22 -0.07 -0.04 2.98 2.86 1hcwA29 TYR 1 HD2 0.15 -0.15 -0.43 -0.04 7.15 6.67 1hcwA29 TYR 1 HE2 -0.01 -0.08 -0.23 -0.04 6.85 6.50 1hcwA29 THR 2 H 0.15 0.11 0.06 -0.55 8.28 8.06 1hcwA29 THR 2 HA 0.05 -0.01 0.35 -0.75 4.39 4.02 1hcwA29 THR 2 HB 0.07 0.04 0.06 -0.04 4.32 4.45 1hcwA29 THR 2 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 1hcwA29 VAL 3 H -0.02 0.23 -0.11 -0.55 8.24 7.79 1hcwA29 VAL 3 HA 0.08 0.16 0.45 -0.75 4.13 4.06 1hcwA29 VAL 3 HB 0.08 -0.07 0.04 -0.04 2.12 2.13 1hcwA29 VAL 3 HG13 0.08 -0.01 -0.03 -0.04 0.97 0.97 1hcwA29 VAL 3 HG23 0.25 0.01 -0.17 -0.04 0.95 0.99 1hcwA29 PRO 4 HA -0.03 -0.00 0.49 -0.51 4.44 4.38 1hcwA29 PRO 4 HB2 -0.00 0.02 0.10 -0.04 2.28 2.36 1hcwA29 PRO 4 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1hcwA29 PRO 4 HG2 0.01 0.04 0.08 -0.04 2.03 2.11 1hcwA29 PRO 4 HG3 0.00 0.03 0.11 -0.04 2.03 2.14 1hcwA29 PRO 4 HD2 0.02 0.11 0.11 -0.04 3.68 3.89 1hcwA29 PRO 4 HD3 0.03 0.14 0.10 -0.04 3.65 3.88 1hcwA29 SER 5 H -0.07 0.14 0.17 -0.55 8.46 8.16 1hcwA29 SER 5 HA -0.07 0.18 0.51 -0.75 4.49 4.36 1hcwA29 SER 5 HB2 -0.06 0.03 0.08 -0.04 3.95 3.96 1hcwA29 SER 5 HB3 -0.04 0.00 -0.04 -0.04 3.93 3.81 1hcwA29 THR 7 HA 0.09 -0.22 0.25 -0.75 4.39 3.75 1hcwA29 THR 7 HB 0.00 -0.07 0.12 -0.04 4.32 4.33 1hcwA29 THR 7 HG23 -0.01 0.01 0.05 -0.04 1.22 1.23 1hcwA29 PHE 8 H 0.33 0.01 -0.05 -0.55 8.34 8.08 1hcwA29 PHE 8 HA -0.01 0.12 0.41 -0.75 4.62 4.38 1hcwA29 PHE 8 HB2 -0.13 -0.21 0.07 -0.04 3.15 2.84 1hcwA29 PHE 8 HB3 -0.07 -0.03 0.03 -0.04 3.06 2.95 1hcwA29 PHE 8 HD2 -0.45 0.02 -0.08 -0.04 7.28 6.73 1hcwA29 PHE 8 HE2 -0.24 0.04 -0.10 -0.04 7.38 7.04 1hcwA29 PHE 8 HZ -0.14 0.04 -0.07 -0.04 7.32 7.11 1hcwA29 SER 9 H 0.44 -0.05 -0.08 -0.55 8.46 8.22 1hcwA29 SER 9 HA 0.13 0.20 0.51 -0.75 4.49 4.57 1hcwA29 SER 9 HB2 0.12 -0.22 0.13 -0.04 3.95 3.95 1hcwA29 SER 9 HB3 0.08 0.01 0.13 -0.04 3.93 4.11 1hcwA29 ARG 10 H 0.15 -0.15 0.12 -0.55 8.46 8.02 1hcwA29 ARG 10 HA -0.27 0.27 0.79 -0.75 4.34 4.38 1hcwA29 ARG 10 HB2 -0.09 0.08 0.05 -0.04 1.90 1.91 1hcwA29 ARG 10 HB3 -0.01 0.13 -0.31 -0.04 1.80 1.56 1hcwA29 ARG 10 HG2 0.01 -0.12 0.06 -0.04 1.67 1.58 1hcwA29 ARG 10 HG3 -0.03 -0.02 0.06 -0.04 1.67 1.63 1hcwA29 ARG 10 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1hcwA29 ARG 10 HD3 -0.02 0.06 -0.01 -0.04 3.22 3.20 1hcwA29 SER 11 H 0.01 -0.09 0.24 -0.55 8.46 8.07 1hcwA29 SER 11 HA 0.00 0.31 0.87 -0.75 4.49 4.91 1hcwA29 SER 11 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 1hcwA29 SER 11 HB3 -0.05 0.08 -0.06 -0.04 3.93 3.86 1hcwA29 ASP 12 H 0.03 -0.02 0.20 -0.55 8.40 8.06 1hcwA29 ASP 12 HA 0.01 0.16 0.66 -0.75 4.63 4.70 1hcwA29 ASP 12 HB2 0.01 0.03 0.17 -0.04 2.71 2.87 1hcwA29 ASP 12 HB3 0.02 -0.04 0.13 -0.04 2.70 2.77 1hcwA29 GLU 13 H 0.07 -0.07 -0.08 -0.55 8.60 7.98 1hcwA29 GLU 13 HA -0.13 0.02 0.55 -0.75 4.29 3.97 1hcwA29 GLU 13 HB2 0.04 -0.04 -0.04 -0.04 2.09 2.02 1hcwA29 GLU 13 HB3 -0.51 0.09 0.02 -0.04 1.99 1.55 1hcwA29 GLU 13 HG2 0.05 -0.07 0.01 -0.04 2.34 2.29 1hcwA29 GLU 13 HG3 0.11 -0.02 -0.04 -0.04 2.34 2.35 1hcwA29 LEU 14 H -0.47 0.09 0.09 -0.55 8.37 7.52 1hcwA29 LEU 14 HA -0.34 0.05 0.37 -0.75 4.35 3.67 1hcwA29 LEU 14 HB2 -0.01 0.21 0.28 -0.04 1.64 2.08 1hcwA29 LEU 14 HB3 -0.08 0.03 0.02 -0.04 1.64 1.56 1hcwA29 LEU 14 HG -0.84 -0.06 -0.18 -0.04 1.64 0.51 1hcwA29 LEU 14 HD13 0.13 0.03 -0.03 -0.04 0.93 1.02 1hcwA29 LEU 14 HD23 -0.28 -0.00 -0.02 -0.04 0.89 0.55 1hcwA29 ALA 15 H -0.03 0.45 -0.45 -0.55 8.40 7.83 1hcwA29 ALA 15 HA -0.03 0.09 0.67 -0.75 4.34 4.32 1hcwA29 ALA 15 HB3 -0.01 0.05 0.07 -0.04 1.41 1.47 1hcwA29 LYS 16 H -0.05 0.43 0.06 -0.55 8.42 8.31 1hcwA29 LYS 16 HA -0.02 0.11 0.60 -0.75 4.32 4.25 1hcwA29 LYS 16 HB2 -0.02 0.06 0.09 -0.04 1.87 1.96 1hcwA29 LYS 16 HB3 -0.04 -0.10 0.13 -0.04 1.79 1.73 1hcwA29 LYS 16 HG2 -0.01 -0.02 -0.12 -0.04 1.46 1.27 1hcwA29 LYS 16 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 1hcwA29 LYS 16 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1hcwA29 LYS 16 HD3 -0.00 -0.07 -0.09 -0.04 1.68 1.47 1hcwA29 LYS 16 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 1hcwA29 LYS 16 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1hcwA29 LEU 17 H -0.11 -0.11 -0.07 -0.55 8.37 7.53 1hcwA29 LEU 17 HA 0.00 0.09 0.35 -0.75 4.35 4.04 1hcwA29 LEU 17 HB2 -0.23 -0.15 0.12 -0.04 1.64 1.34 1hcwA29 LEU 17 HB3 -0.03 0.16 0.00 -0.04 1.64 1.73 1hcwA29 LEU 17 HG -0.06 -0.09 -0.00 -0.04 1.64 1.45 1hcwA29 LEU 17 HD13 -0.15 -0.02 0.02 -0.04 0.93 0.73 1hcwA29 LEU 17 HD23 0.04 0.03 -0.02 -0.04 0.89 0.91 1hcwA29 LEU 18 H -0.07 0.50 -0.10 -0.55 8.37 8.16 1hcwA29 LEU 18 HA -0.00 0.24 0.34 -0.75 4.35 4.17 1hcwA29 LEU 18 HB2 -0.03 0.11 0.13 -0.04 1.64 1.81 1hcwA29 LEU 18 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 1hcwA29 LEU 18 HG -0.07 -0.15 0.10 -0.04 1.64 1.48 1hcwA29 LEU 18 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.84 1hcwA29 LEU 18 HD23 0.01 0.02 0.06 -0.04 0.89 0.93 1hcwA29 ARG 19 H -0.02 0.16 -0.23 -0.55 8.46 7.82 1hcwA29 ARG 19 HA -0.02 0.07 0.53 -0.75 4.34 4.16 1hcwA29 ARG 19 HB2 -0.02 0.11 0.05 -0.04 1.90 1.99 1hcwA29 ARG 19 HB3 -0.02 -0.02 -0.02 -0.04 1.80 1.69 1hcwA29 ARG 19 HG2 -0.02 -0.02 0.02 -0.04 1.67 1.62 1hcwA29 ARG 19 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.60 1hcwA29 ARG 19 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.15 1hcwA29 ARG 19 HD3 -0.01 0.07 0.04 -0.04 3.22 3.27 1hcwA29 LEU 20 H -0.01 0.20 -0.24 -0.55 8.37 7.77 1hcwA29 LEU 20 HA -0.10 0.04 0.62 -0.75 4.35 4.16 1hcwA29 LEU 20 HB2 0.05 0.07 0.13 -0.04 1.64 1.85 1hcwA29 LEU 20 HB3 0.06 -0.04 -0.04 -0.04 1.64 1.58 1hcwA29 LEU 20 HG -0.02 -0.00 -0.00 -0.04 1.64 1.58 1hcwA29 LEU 20 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 1hcwA29 LEU 20 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1hcwA29 HIS 21 H 0.06 0.71 -0.06 -0.55 8.41 8.58 1hcwA29 HIS 21 HA -0.00 0.02 0.69 -0.75 4.63 4.58 1hcwA29 HIS 21 HB2 0.00 0.01 0.05 -0.04 3.26 3.29 1hcwA29 HIS 21 HB3 0.01 -0.05 -0.03 -0.04 3.20 3.09 1hcwA29 HIS 21 HD2 0.00 -0.04 -0.14 -0.04 6.97 6.74 1hcwA29 HIS 21 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1hcwA29 ALA 22 H 0.03 0.08 0.07 -0.55 8.40 8.03 1hcwA29 ALA 22 HA 0.03 0.17 0.68 -0.75 4.34 4.47 1hcwA29 ALA 22 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1hcwA29 GLY 23 H 0.05 0.02 -0.05 -0.55 8.43 7.90 1hcwA29 GLY 23 HA2 0.04 0.03 0.12 -0.51 4.01 3.68 1hcwA29 GLY 23 HA3 0.03 0.20 0.38 -0.51 4.01 4.11