============================================================================= 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 -4.564 -2.508 2.048 -99.200 -91.000 PHE 7 1.000 -2.156 1.002 -0.846 -99.200 -91.000 HIS 20 0.900 10.156 2.954 -5.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA33 TYR 1 HA 0.07 -0.00 0.17 -0.75 4.56 4.05 1hcwA33 TYR 1 HB2 0.29 -0.17 0.01 -0.04 3.06 3.15 1hcwA33 TYR 1 HB3 0.22 0.06 -0.18 -0.04 2.98 3.04 1hcwA33 TYR 1 HD2 0.15 0.02 -0.06 -0.04 7.15 7.22 1hcwA33 TYR 1 HE2 -0.00 -0.21 -0.18 -0.04 6.85 6.41 1hcwA33 THR 2 H 0.16 0.08 0.07 -0.55 8.28 8.04 1hcwA33 THR 2 HA 0.02 0.03 0.36 -0.75 4.39 4.05 1hcwA33 THR 2 HB 0.04 0.04 0.16 -0.04 4.32 4.52 1hcwA33 THR 2 HG23 0.00 0.00 -0.05 -0.04 1.22 1.14 1hcwA33 VAL 3 H -0.03 0.21 -0.13 -0.55 8.24 7.74 1hcwA33 VAL 3 HA 0.05 0.20 0.64 -0.75 4.13 4.27 1hcwA33 VAL 3 HB 0.02 -0.05 0.04 -0.04 2.12 2.09 1hcwA33 VAL 3 HG13 0.07 -0.00 -0.05 -0.04 0.97 0.94 1hcwA33 VAL 3 HG23 0.24 0.00 -0.25 -0.04 0.95 0.90 1hcwA33 PRO 4 HA -0.03 -0.01 0.51 -0.51 4.44 4.40 1hcwA33 PRO 4 HB2 -0.01 0.01 0.10 -0.04 2.28 2.35 1hcwA33 PRO 4 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1hcwA33 PRO 4 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1hcwA33 PRO 4 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1hcwA33 PRO 4 HD2 0.01 0.09 0.11 -0.04 3.68 3.86 1hcwA33 PRO 4 HD3 0.01 0.21 0.09 -0.04 3.65 3.92 1hcwA33 SER 5 H -0.07 0.15 0.19 -0.55 8.46 8.19 1hcwA33 SER 5 HA -0.06 0.17 0.45 -0.75 4.49 4.29 1hcwA33 SER 5 HB2 -0.05 0.02 0.07 -0.04 3.95 3.95 1hcwA33 SER 5 HB3 -0.04 0.01 -0.06 -0.04 3.93 3.80 1hcwA33 THR 7 HA 0.17 -0.25 0.29 -0.75 4.39 3.84 1hcwA33 THR 7 HB 0.03 -0.07 0.14 -0.04 4.32 4.39 1hcwA33 THR 7 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 1hcwA33 PHE 8 H 0.56 0.01 0.01 -0.55 8.34 8.37 1hcwA33 PHE 8 HA 0.01 0.13 0.37 -0.75 4.62 4.38 1hcwA33 PHE 8 HB2 -0.25 -0.21 0.11 -0.04 3.15 2.76 1hcwA33 PHE 8 HB3 -0.08 -0.03 0.04 -0.04 3.06 2.94 1hcwA33 PHE 8 HD2 -0.32 0.00 -0.03 -0.04 7.28 6.89 1hcwA33 PHE 8 HE2 -0.16 0.03 -0.08 -0.04 7.38 7.13 1hcwA33 PHE 8 HZ -0.12 0.03 -0.06 -0.04 7.32 7.13 1hcwA33 SER 9 H 0.49 -0.11 -0.05 -0.55 8.46 8.24 1hcwA33 SER 9 HA 0.14 0.22 0.52 -0.75 4.49 4.62 1hcwA33 SER 9 HB2 0.13 -0.25 0.16 -0.04 3.95 3.95 1hcwA33 SER 9 HB3 0.09 0.04 0.13 -0.04 3.93 4.14 1hcwA33 ARG 10 H 0.18 -0.15 0.14 -0.55 8.46 8.08 1hcwA33 ARG 10 HA -0.21 0.29 0.84 -0.75 4.34 4.50 1hcwA33 ARG 10 HB2 -0.06 0.10 0.05 -0.04 1.90 1.94 1hcwA33 ARG 10 HB3 -0.01 0.10 -0.30 -0.04 1.80 1.55 1hcwA33 ARG 10 HG2 0.02 -0.12 0.09 -0.04 1.67 1.63 1hcwA33 ARG 10 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.65 1hcwA33 ARG 10 HD2 -0.01 0.06 -0.01 -0.04 3.22 3.21 1hcwA33 ARG 10 HD3 0.00 0.05 -0.02 -0.04 3.22 3.21 1hcwA33 SER 11 H 0.06 -0.07 0.25 -0.55 8.46 8.15 1hcwA33 SER 11 HA 0.14 0.21 0.68 -0.75 4.49 4.76 1hcwA33 SER 11 HB2 0.01 -0.01 0.05 -0.04 3.95 3.95 1hcwA33 SER 11 HB3 0.02 0.05 0.07 -0.04 3.93 4.03 1hcwA33 ASP 12 H 0.04 0.04 0.20 -0.55 8.40 8.13 1hcwA33 ASP 12 HA 0.01 0.18 0.62 -0.75 4.63 4.68 1hcwA33 ASP 12 HB2 0.02 0.02 0.17 -0.04 2.71 2.88 1hcwA33 ASP 12 HB3 0.03 -0.01 0.10 -0.04 2.70 2.77 1hcwA33 GLU 13 H 0.04 -0.06 -0.16 -0.55 8.60 7.88 1hcwA33 GLU 13 HA -0.06 0.15 0.34 -0.75 4.29 3.96 1hcwA33 GLU 13 HB2 -0.06 -0.13 0.09 -0.04 2.09 1.95 1hcwA33 GLU 13 HB3 -0.09 0.14 -0.01 -0.04 1.99 1.99 1hcwA33 GLU 13 HG2 0.07 -0.12 0.03 -0.04 2.34 2.29 1hcwA33 GLU 13 HG3 0.14 0.04 -0.09 -0.04 2.34 2.39 1hcwA33 LEU 14 H -0.44 0.09 -0.07 -0.55 8.37 7.40 1hcwA33 LEU 14 HA -0.69 0.07 0.43 -0.75 4.35 3.41 1hcwA33 LEU 14 HB2 -0.95 -0.03 0.07 -0.04 1.64 0.70 1hcwA33 LEU 14 HB3 -0.16 0.05 0.03 -0.04 1.64 1.52 1hcwA33 LEU 14 HG -0.21 0.01 -0.03 -0.04 1.64 1.37 1hcwA33 LEU 14 HD13 -0.42 0.01 -0.01 -0.04 0.93 0.47 1hcwA33 LEU 14 HD23 0.05 0.02 -0.03 -0.04 0.89 0.90 1hcwA33 ALA 15 H -0.09 0.16 -0.29 -0.55 8.40 7.63 1hcwA33 ALA 15 HA -0.06 0.09 0.64 -0.75 4.34 4.25 1hcwA33 ALA 15 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 1hcwA33 LYS 16 H -0.07 0.34 -0.03 -0.55 8.42 8.10 1hcwA33 LYS 16 HA -0.02 0.04 0.62 -0.75 4.32 4.21 1hcwA33 LYS 16 HB2 -0.02 0.06 0.17 -0.04 1.87 2.04 1hcwA33 LYS 16 HB3 -0.04 -0.02 0.27 -0.04 1.79 1.96 1hcwA33 LYS 16 HG2 0.00 0.01 -0.08 -0.04 1.46 1.36 1hcwA33 LYS 16 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 1hcwA33 LYS 16 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1hcwA33 LYS 16 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 1hcwA33 LYS 16 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1hcwA33 LYS 16 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1hcwA33 LEU 17 H -0.09 0.60 0.10 -0.55 8.37 8.43 1hcwA33 LEU 17 HA 0.04 0.03 0.43 -0.75 4.35 4.09 1hcwA33 LEU 17 HB2 -0.09 0.01 0.07 -0.04 1.64 1.60 1hcwA33 LEU 17 HB3 0.05 0.04 0.02 -0.04 1.64 1.72 1hcwA33 LEU 17 HG 0.05 -0.01 0.00 -0.04 1.64 1.64 1hcwA33 LEU 17 HD13 -0.01 -0.04 -0.00 -0.04 0.93 0.84 1hcwA33 LEU 17 HD23 0.19 0.00 -0.03 -0.04 0.89 1.02 1hcwA33 LEU 18 H -0.09 0.37 -0.05 -0.55 8.37 8.06 1hcwA33 LEU 18 HA 0.00 0.27 0.58 -0.75 4.35 4.44 1hcwA33 LEU 18 HB2 -0.06 0.19 0.16 -0.04 1.64 1.89 1hcwA33 LEU 18 HB3 -0.03 -0.04 0.03 -0.04 1.64 1.57 1hcwA33 LEU 18 HG -0.01 0.03 0.05 -0.04 1.64 1.67 1hcwA33 LEU 18 HD13 -0.13 -0.04 0.06 -0.04 0.93 0.79 1hcwA33 LEU 18 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.82 1hcwA33 ARG 19 H -0.03 0.23 -0.27 -0.55 8.46 7.83 1hcwA33 ARG 19 HA -0.03 0.05 0.59 -0.75 4.34 4.20 1hcwA33 ARG 19 HB2 -0.03 0.20 0.17 -0.04 1.90 2.20 1hcwA33 ARG 19 HB3 -0.03 -0.07 0.02 -0.04 1.80 1.68 1hcwA33 ARG 19 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.59 1hcwA33 ARG 19 HG3 -0.03 -0.02 0.08 -0.04 1.67 1.66 1hcwA33 ARG 19 HD2 -0.02 0.07 0.02 -0.04 3.22 3.25 1hcwA33 ARG 19 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 1hcwA33 LEU 20 H -0.02 0.38 -0.12 -0.55 8.37 8.07 1hcwA33 LEU 20 HA -0.11 0.04 0.65 -0.75 4.35 4.17 1hcwA33 LEU 20 HB2 0.05 0.10 0.18 -0.04 1.64 1.93 1hcwA33 LEU 20 HB3 0.04 -0.06 -0.03 -0.04 1.64 1.54 1hcwA33 LEU 20 HG -0.02 -0.00 0.03 -0.04 1.64 1.61 1hcwA33 LEU 20 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 1hcwA33 LEU 20 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 1hcwA33 HIS 21 H 0.06 0.70 -0.00 -0.55 8.41 8.63 1hcwA33 HIS 21 HA -0.00 0.06 0.67 -0.75 4.63 4.60 1hcwA33 HIS 21 HB2 0.00 0.03 0.08 -0.04 3.26 3.34 1hcwA33 HIS 21 HB3 0.01 -0.09 -0.06 -0.04 3.20 3.02 1hcwA33 HIS 21 HD2 0.00 -0.03 -0.13 -0.04 6.97 6.77 1hcwA33 HIS 21 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 1hcwA33 ALA 22 H 0.05 0.21 -0.03 -0.55 8.40 8.08 1hcwA33 ALA 22 HA 0.04 0.07 0.67 -0.75 4.34 4.37 1hcwA33 ALA 22 HB3 0.01 0.06 0.08 -0.04 1.41 1.52 1hcwA33 GLY 23 H 0.04 0.17 -0.08 -0.55 8.43 8.02 1hcwA33 GLY 23 HA2 0.02 0.10 0.18 -0.51 4.01 3.80 1hcwA33 GLY 23 HA3 0.03 0.11 0.25 -0.51 4.01 3.89