============================================================================= 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 -5.075 -2.148 1.855 -99.200 -91.000 PHE 7 1.000 -1.959 0.627 -0.794 -99.200 -91.000 HIS 20 0.900 8.235 4.261 -5.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA20 TYR 1 HA 0.04 -0.07 0.21 -0.75 4.56 3.99 1hcwA20 TYR 1 HB2 0.07 0.02 -0.01 -0.04 3.06 3.10 1hcwA20 TYR 1 HB3 0.06 0.03 0.06 -0.04 2.98 3.09 1hcwA20 TYR 1 HD2 0.14 0.18 -0.09 -0.04 7.15 7.34 1hcwA20 TYR 1 HE2 -0.01 -0.22 -0.13 -0.04 6.85 6.45 1hcwA20 THR 2 H 0.08 0.06 0.10 -0.55 8.28 7.97 1hcwA20 THR 2 HA -0.09 0.17 0.39 -0.75 4.39 4.11 1hcwA20 THR 2 HB 0.01 -0.03 0.09 -0.04 4.32 4.34 1hcwA20 THR 2 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.09 1hcwA20 VAL 3 H -0.12 0.30 0.14 -0.55 8.24 8.01 1hcwA20 VAL 3 HA 0.05 0.14 0.68 -0.75 4.13 4.25 1hcwA20 VAL 3 HB 0.13 0.01 0.11 -0.04 2.12 2.34 1hcwA20 VAL 3 HG13 0.12 -0.00 -0.03 -0.04 0.97 1.01 1hcwA20 VAL 3 HG23 0.30 0.04 -0.14 -0.04 0.95 1.10 1hcwA20 PRO 4 HA -0.03 0.12 0.38 -0.51 4.44 4.40 1hcwA20 PRO 4 HB2 -0.01 0.03 0.10 -0.04 2.28 2.36 1hcwA20 PRO 4 HB3 -0.02 0.03 0.02 -0.04 2.02 2.00 1hcwA20 PRO 4 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 1hcwA20 PRO 4 HG3 -0.02 -0.02 0.06 -0.04 2.03 2.01 1hcwA20 PRO 4 HD2 0.01 0.12 0.14 -0.04 3.68 3.91 1hcwA20 PRO 4 HD3 0.00 0.13 0.08 -0.04 3.65 3.83 1hcwA20 SER 5 H -0.06 0.03 -0.16 -0.55 8.46 7.72 1hcwA20 SER 5 HA -0.10 0.01 0.14 -0.75 4.49 3.79 1hcwA20 SER 5 HB2 -0.06 -0.06 -0.01 -0.04 3.95 3.78 1hcwA20 SER 5 HB3 -0.07 0.13 0.10 -0.04 3.93 4.04 1hcwA20 THR 7 HA -0.18 0.10 -0.18 -0.75 4.39 3.38 1hcwA20 THR 7 HB -0.08 -0.15 -0.04 -0.04 4.32 4.01 1hcwA20 THR 7 HG23 -0.06 -0.01 0.01 -0.04 1.22 1.12 1hcwA20 PHE 8 H -0.46 0.13 0.02 -0.55 8.34 7.48 1hcwA20 PHE 8 HA -0.15 0.12 0.35 -0.75 4.62 4.19 1hcwA20 PHE 8 HB2 -0.40 -0.24 0.18 -0.04 3.15 2.65 1hcwA20 PHE 8 HB3 -0.11 -0.07 0.07 -0.04 3.06 2.91 1hcwA20 PHE 8 HD2 -0.73 0.07 0.02 -0.04 7.28 6.59 1hcwA20 PHE 8 HE2 -0.08 0.04 -0.03 -0.04 7.38 7.26 1hcwA20 PHE 8 HZ -0.03 0.07 -0.03 -0.04 7.32 7.29 1hcwA20 SER 9 H 0.36 -0.12 -0.02 -0.55 8.46 8.14 1hcwA20 SER 9 HA 0.13 0.21 0.54 -0.75 4.49 4.62 1hcwA20 SER 9 HB2 0.09 0.12 -0.03 -0.04 3.95 4.10 1hcwA20 SER 9 HB3 0.11 -0.23 0.14 -0.04 3.93 3.91 1hcwA20 ARG 10 H 0.16 -0.10 0.05 -0.55 8.46 8.01 1hcwA20 ARG 10 HA -0.00 0.24 0.75 -0.75 4.34 4.57 1hcwA20 ARG 10 HB2 -0.00 0.07 0.05 -0.04 1.90 1.98 1hcwA20 ARG 10 HB3 0.06 0.09 -0.31 -0.04 1.80 1.60 1hcwA20 ARG 10 HG2 0.03 -0.06 0.03 -0.04 1.67 1.63 1hcwA20 ARG 10 HG3 -0.01 -0.07 0.07 -0.04 1.67 1.62 1hcwA20 ARG 10 HD2 0.00 0.04 -0.01 -0.04 3.22 3.21 1hcwA20 ARG 10 HD3 0.02 0.03 -0.04 -0.04 3.22 3.20 1hcwA20 SER 11 H -0.03 0.21 0.03 -0.55 8.46 8.12 1hcwA20 SER 11 HA -0.14 0.06 0.57 -0.75 4.49 4.23 1hcwA20 SER 11 HB2 -0.14 0.11 -0.00 -0.04 3.95 3.88 1hcwA20 SER 11 HB3 -0.07 0.02 0.16 -0.04 3.93 4.00 1hcwA20 ASP 12 H 0.00 -0.21 0.07 -0.55 8.40 7.72 1hcwA20 ASP 12 HA -0.02 0.18 0.44 -0.75 4.63 4.47 1hcwA20 ASP 12 HB2 0.00 0.08 -0.08 -0.04 2.71 2.67 1hcwA20 ASP 12 HB3 0.02 -0.03 -0.02 -0.04 2.70 2.63 1hcwA20 GLU 13 H 0.03 -0.13 0.13 -0.55 8.60 8.09 1hcwA20 GLU 13 HA -0.02 0.19 0.46 -0.75 4.29 4.16 1hcwA20 GLU 13 HB2 0.01 -0.11 0.19 -0.04 2.09 2.14 1hcwA20 GLU 13 HB3 0.00 0.17 0.04 -0.04 1.99 2.17 1hcwA20 GLU 13 HG2 0.08 -0.14 0.03 -0.04 2.34 2.27 1hcwA20 GLU 13 HG3 0.13 0.07 -0.08 -0.04 2.34 2.42 1hcwA20 LEU 14 H -0.29 0.10 0.09 -0.55 8.37 7.72 1hcwA20 LEU 14 HA -0.55 0.13 0.44 -0.75 4.35 3.62 1hcwA20 LEU 14 HB2 -0.67 0.06 0.13 -0.04 1.64 1.11 1hcwA20 LEU 14 HB3 -0.08 -0.07 0.09 -0.04 1.64 1.54 1hcwA20 LEU 14 HG -0.06 -0.00 -0.13 -0.04 1.64 1.41 1hcwA20 LEU 14 HD13 0.08 0.03 0.02 -0.04 0.93 1.02 1hcwA20 LEU 14 HD23 0.15 0.02 -0.02 -0.04 0.89 0.99 1hcwA20 ALA 15 H -0.08 -0.03 -0.34 -0.55 8.40 7.40 1hcwA20 ALA 15 HA -0.04 0.12 0.56 -0.75 4.34 4.23 1hcwA20 ALA 15 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.29 1hcwA20 LYS 16 H -0.05 0.21 -0.16 -0.55 8.42 7.87 1hcwA20 LYS 16 HA -0.01 0.03 0.62 -0.75 4.32 4.21 1hcwA20 LYS 16 HB2 -0.01 0.08 0.21 -0.04 1.87 2.11 1hcwA20 LYS 16 HB3 -0.02 0.02 0.35 -0.04 1.79 2.10 1hcwA20 LYS 16 HG2 0.02 0.00 -0.06 -0.04 1.46 1.38 1hcwA20 LYS 16 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 1hcwA20 LYS 16 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1hcwA20 LYS 16 HD3 0.01 -0.05 0.00 -0.04 1.68 1.61 1hcwA20 LYS 16 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1hcwA20 LYS 16 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1hcwA20 LEU 17 H -0.04 0.61 0.12 -0.55 8.37 8.51 1hcwA20 LEU 17 HA 0.06 -0.02 0.40 -0.75 4.35 4.05 1hcwA20 LEU 17 HB2 0.01 0.01 0.03 -0.04 1.64 1.64 1hcwA20 LEU 17 HB3 0.13 0.08 0.01 -0.04 1.64 1.82 1hcwA20 LEU 17 HG 0.09 -0.03 0.00 -0.04 1.64 1.66 1hcwA20 LEU 17 HD13 0.03 -0.05 -0.03 -0.04 0.93 0.84 1hcwA20 LEU 17 HD23 0.23 0.01 -0.04 -0.04 0.89 1.05 1hcwA20 LEU 18 H -0.02 0.49 -0.11 -0.55 8.37 8.18 1hcwA20 LEU 18 HA 0.05 0.23 0.34 -0.75 4.35 4.22 1hcwA20 LEU 18 HB2 -0.01 0.01 0.10 -0.04 1.64 1.70 1hcwA20 LEU 18 HB3 0.01 -0.06 -0.00 -0.04 1.64 1.55 1hcwA20 LEU 18 HG 0.01 0.02 0.11 -0.04 1.64 1.75 1hcwA20 LEU 18 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.78 1hcwA20 LEU 18 HD23 0.05 0.00 0.09 -0.04 0.89 1.00 1hcwA20 ARG 19 H 0.00 0.23 -0.31 -0.55 8.46 7.82 1hcwA20 ARG 19 HA -0.01 0.05 0.54 -0.75 4.34 4.16 1hcwA20 ARG 19 HB2 -0.00 0.14 0.10 -0.04 1.90 2.09 1hcwA20 ARG 19 HB3 -0.01 -0.04 -0.01 -0.04 1.80 1.70 1hcwA20 ARG 19 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 1hcwA20 ARG 19 HG3 -0.01 0.04 0.02 -0.04 1.67 1.68 1hcwA20 ARG 19 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.15 1hcwA20 ARG 19 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1hcwA20 LEU 20 H 0.01 0.20 -0.09 -0.55 8.37 7.94 1hcwA20 LEU 20 HA -0.10 0.04 0.65 -0.75 4.35 4.19 1hcwA20 LEU 20 HB2 0.07 0.07 0.14 -0.04 1.64 1.88 1hcwA20 LEU 20 HB3 0.02 -0.03 -0.03 -0.04 1.64 1.55 1hcwA20 LEU 20 HG -0.01 -0.02 -0.00 -0.04 1.64 1.57 1hcwA20 LEU 20 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.92 1hcwA20 LEU 20 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1hcwA20 HIS 21 H 0.10 0.76 -0.03 -0.55 8.41 8.69 1hcwA20 HIS 21 HA 0.02 0.01 0.69 -0.75 4.63 4.59 1hcwA20 HIS 21 HB2 0.03 0.03 0.06 -0.04 3.26 3.35 1hcwA20 HIS 21 HB3 0.03 -0.03 -0.04 -0.04 3.20 3.12 1hcwA20 HIS 21 HD2 0.02 -0.03 -0.11 -0.04 6.97 6.80 1hcwA20 HIS 21 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 1hcwA20 ALA 22 H 0.06 0.06 0.06 -0.55 8.40 8.04 1hcwA20 ALA 22 HA 0.06 0.17 0.75 -0.75 4.34 4.57 1hcwA20 ALA 22 HB3 0.03 0.03 0.06 -0.04 1.41 1.48 1hcwA20 GLY 23 H 0.06 0.01 -0.02 -0.55 8.43 7.93 1hcwA20 GLY 23 HA2 0.04 0.18 0.42 -0.51 4.01 4.14 1hcwA20 GLY 23 HA3 0.04 0.02 0.15 -0.51 4.01 3.70