============================================================================= 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 -4.823 -1.598 2.096 -99.200 -91.000 PHE 7 1.000 -2.311 1.365 -1.193 -99.200 -91.000 HIS 20 0.900 10.907 1.961 -5.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA27 TYR 1 HA 0.06 -0.04 0.16 -0.75 4.56 3.98 1hcwA27 TYR 1 HB2 0.11 -0.03 -0.17 -0.04 3.06 2.94 1hcwA27 TYR 1 HB3 0.17 -0.15 -0.01 -0.04 2.98 2.94 1hcwA27 TYR 1 HD2 0.16 0.05 -0.44 -0.04 7.15 6.87 1hcwA27 TYR 1 HE2 0.01 -0.03 0.01 -0.04 6.85 6.79 1hcwA27 THR 2 H 0.19 0.10 0.06 -0.55 8.28 8.08 1hcwA27 THR 2 HA 0.09 0.01 0.37 -0.75 4.39 4.10 1hcwA27 THR 2 HB 0.07 0.04 0.04 -0.04 4.32 4.43 1hcwA27 THR 2 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.16 1hcwA27 VAL 3 H 0.05 0.25 -0.11 -0.55 8.24 7.88 1hcwA27 VAL 3 HA 0.12 0.15 0.41 -0.75 4.13 4.06 1hcwA27 VAL 3 HB 0.22 -0.05 0.05 -0.04 2.12 2.29 1hcwA27 VAL 3 HG13 0.12 -0.00 -0.02 -0.04 0.97 1.03 1hcwA27 VAL 3 HG23 0.40 -0.00 -0.13 -0.04 0.95 1.18 1hcwA27 PRO 4 HA -0.01 0.01 0.50 -0.51 4.44 4.44 1hcwA27 PRO 4 HB2 0.01 0.02 0.10 -0.04 2.28 2.37 1hcwA27 PRO 4 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 1hcwA27 PRO 4 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 1hcwA27 PRO 4 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 1hcwA27 PRO 4 HD2 0.04 0.11 0.11 -0.04 3.68 3.90 1hcwA27 PRO 4 HD3 0.04 0.13 0.12 -0.04 3.65 3.89 1hcwA27 SER 5 H -0.05 0.14 0.16 -0.55 8.46 8.16 1hcwA27 SER 5 HA -0.05 0.19 0.55 -0.75 4.49 4.42 1hcwA27 SER 5 HB2 -0.05 0.03 0.09 -0.04 3.95 3.98 1hcwA27 SER 5 HB3 -0.03 0.00 -0.01 -0.04 3.93 3.84 1hcwA27 THR 7 HA 0.12 -0.25 0.25 -0.75 4.39 3.76 1hcwA27 THR 7 HB 0.02 -0.04 0.13 -0.04 4.32 4.39 1hcwA27 THR 7 HG23 -0.00 0.02 0.06 -0.04 1.22 1.26 1hcwA27 PHE 8 H 0.20 -0.04 -0.03 -0.55 8.34 7.93 1hcwA27 PHE 8 HA -0.08 0.17 0.44 -0.75 4.62 4.40 1hcwA27 PHE 8 HB2 -0.48 -0.20 0.19 -0.04 3.15 2.62 1hcwA27 PHE 8 HB3 -0.17 0.01 0.10 -0.04 3.06 2.96 1hcwA27 PHE 8 HD2 -0.55 -0.01 -0.05 -0.04 7.28 6.63 1hcwA27 PHE 8 HE2 -0.16 0.04 -0.08 -0.04 7.38 7.13 1hcwA27 PHE 8 HZ -0.10 0.03 -0.06 -0.04 7.32 7.15 1hcwA27 SER 9 H 0.18 0.08 0.17 -0.55 8.46 8.35 1hcwA27 SER 9 HA 0.16 0.18 0.49 -0.75 4.49 4.56 1hcwA27 SER 9 HB2 0.08 -0.11 0.02 -0.04 3.95 3.91 1hcwA27 SER 9 HB3 0.08 0.04 0.01 -0.04 3.93 4.02 1hcwA27 ARG 10 H 0.12 0.23 0.08 -0.55 8.46 8.34 1hcwA27 ARG 10 HA 0.05 -0.05 0.27 -0.75 4.34 3.87 1hcwA27 ARG 10 HB2 0.05 -0.00 0.17 -0.04 1.90 2.07 1hcwA27 ARG 10 HB3 0.02 0.05 0.15 -0.04 1.80 1.98 1hcwA27 ARG 10 HG2 -0.05 0.02 0.01 -0.04 1.67 1.60 1hcwA27 ARG 10 HG3 -0.01 0.05 0.06 -0.04 1.67 1.72 1hcwA27 ARG 10 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 1hcwA27 ARG 10 HD3 -0.01 -0.00 0.02 -0.04 3.22 3.19 1hcwA27 SER 11 H 0.16 0.07 0.07 -0.55 8.46 8.21 1hcwA27 SER 11 HA 0.18 -0.11 0.38 -0.75 4.49 4.18 1hcwA27 SER 11 HB2 -0.09 0.01 0.06 -0.04 3.95 3.89 1hcwA27 SER 11 HB3 -0.02 0.10 -0.01 -0.04 3.93 3.96 1hcwA27 ASP 12 H 0.10 -0.04 0.11 -0.55 8.40 8.02 1hcwA27 ASP 12 HA 0.01 0.13 0.47 -0.75 4.63 4.48 1hcwA27 ASP 12 HB2 0.02 0.17 -0.06 -0.04 2.71 2.80 1hcwA27 ASP 12 HB3 0.02 -0.02 -0.01 -0.04 2.70 2.65 1hcwA27 GLU 13 H 0.00 0.21 0.21 -0.55 8.60 8.47 1hcwA27 GLU 13 HA -0.07 0.13 0.49 -0.75 4.29 4.08 1hcwA27 GLU 13 HB2 -0.21 -0.12 0.24 -0.04 2.09 1.96 1hcwA27 GLU 13 HB3 -0.10 0.09 0.07 -0.04 1.99 2.02 1hcwA27 GLU 13 HG2 0.03 0.05 0.11 -0.04 2.34 2.49 1hcwA27 GLU 13 HG3 0.07 -0.02 0.03 -0.04 2.34 2.38 1hcwA27 LEU 14 H -0.42 0.05 0.03 -0.55 8.37 7.48 1hcwA27 LEU 14 HA -0.58 0.11 0.48 -0.75 4.35 3.60 1hcwA27 LEU 14 HB2 -0.79 -0.02 0.10 -0.04 1.64 0.89 1hcwA27 LEU 14 HB3 -0.08 -0.02 0.06 -0.04 1.64 1.55 1hcwA27 LEU 14 HG -0.13 0.02 -0.07 -0.04 1.64 1.42 1hcwA27 LEU 14 HD13 -0.23 0.02 -0.01 -0.04 0.93 0.67 1hcwA27 LEU 14 HD23 0.13 0.02 -0.03 -0.04 0.89 0.96 1hcwA27 ALA 15 H -0.07 0.05 -0.24 -0.55 8.40 7.59 1hcwA27 ALA 15 HA -0.05 0.09 0.56 -0.75 4.34 4.19 1hcwA27 ALA 15 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 1hcwA27 LYS 16 H -0.06 0.34 -0.14 -0.55 8.42 8.01 1hcwA27 LYS 16 HA -0.02 0.06 0.61 -0.75 4.32 4.22 1hcwA27 LYS 16 HB2 -0.02 0.10 0.13 -0.04 1.87 2.04 1hcwA27 LYS 16 HB3 -0.04 -0.03 0.24 -0.04 1.79 1.92 1hcwA27 LYS 16 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.36 1hcwA27 LYS 16 HG3 -0.00 0.01 -0.07 -0.04 1.46 1.35 1hcwA27 LYS 16 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 1hcwA27 LYS 16 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 1hcwA27 LYS 16 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1hcwA27 LYS 16 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1hcwA27 LEU 17 H -0.07 0.62 0.13 -0.55 8.37 8.49 1hcwA27 LEU 17 HA 0.03 0.02 0.49 -0.75 4.35 4.13 1hcwA27 LEU 17 HB2 -0.07 0.05 0.15 -0.04 1.64 1.73 1hcwA27 LEU 17 HB3 0.03 0.03 0.04 -0.04 1.64 1.70 1hcwA27 LEU 17 HG 0.03 -0.01 0.03 -0.04 1.64 1.65 1hcwA27 LEU 17 HD13 -0.02 -0.04 0.06 -0.04 0.93 0.89 1hcwA27 LEU 17 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.94 1hcwA27 LEU 18 H -0.06 0.49 0.02 -0.55 8.37 8.27 1hcwA27 LEU 18 HA 0.01 0.26 0.57 -0.75 4.35 4.44 1hcwA27 LEU 18 HB2 -0.04 0.14 0.13 -0.04 1.64 1.83 1hcwA27 LEU 18 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 1hcwA27 LEU 18 HG 0.01 0.03 0.06 -0.04 1.64 1.70 1hcwA27 LEU 18 HD13 -0.07 -0.04 0.06 -0.04 0.93 0.84 1hcwA27 LEU 18 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 1hcwA27 ARG 19 H -0.02 0.24 -0.30 -0.55 8.46 7.83 1hcwA27 ARG 19 HA -0.02 0.04 0.57 -0.75 4.34 4.18 1hcwA27 ARG 19 HB2 -0.02 0.19 0.17 -0.04 1.90 2.20 1hcwA27 ARG 19 HB3 -0.02 -0.07 0.02 -0.04 1.80 1.68 1hcwA27 ARG 19 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.58 1hcwA27 ARG 19 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.66 1hcwA27 ARG 19 HD2 -0.02 0.07 0.01 -0.04 3.22 3.24 1hcwA27 ARG 19 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 1hcwA27 LEU 20 H -0.01 0.38 -0.11 -0.55 8.37 8.08 1hcwA27 LEU 20 HA -0.11 0.04 0.65 -0.75 4.35 4.17 1hcwA27 LEU 20 HB2 0.05 0.10 0.18 -0.04 1.64 1.93 1hcwA27 LEU 20 HB3 0.04 -0.06 -0.02 -0.04 1.64 1.55 1hcwA27 LEU 20 HG -0.02 0.00 0.02 -0.04 1.64 1.61 1hcwA27 LEU 20 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.88 1hcwA27 LEU 20 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 1hcwA27 HIS 21 H 0.06 0.71 0.01 -0.55 8.41 8.65 1hcwA27 HIS 21 HA -0.00 0.06 0.67 -0.75 4.63 4.61 1hcwA27 HIS 21 HB2 0.00 0.03 0.08 -0.04 3.26 3.34 1hcwA27 HIS 21 HB3 0.00 -0.09 -0.05 -0.04 3.20 3.02 1hcwA27 HIS 21 HD2 0.00 -0.03 -0.12 -0.04 6.97 6.77 1hcwA27 HIS 21 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.65 1hcwA27 ALA 22 H 0.05 0.21 -0.03 -0.55 8.40 8.08 1hcwA27 ALA 22 HA 0.04 0.06 0.67 -0.75 4.34 4.36 1hcwA27 ALA 22 HB3 0.01 0.06 0.08 -0.04 1.41 1.52 1hcwA27 GLY 23 H 0.04 0.16 -0.08 -0.55 8.43 8.01 1hcwA27 GLY 23 HA2 0.02 0.12 0.22 -0.51 4.01 3.86 1hcwA27 GLY 23 HA3 0.04 0.09 0.20 -0.51 4.01 3.83