============================================================================= 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 -4.609 -2.468 2.460 -99.200 -91.000 PHE 7 1.000 -1.953 1.130 -0.614 -99.200 -91.000 HIS 20 0.900 9.690 3.261 -5.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA34 TYR 1 HA 0.07 -0.06 0.18 -0.75 4.56 4.00 1hcwA34 TYR 1 HB2 0.18 -0.25 -0.00 -0.04 3.06 2.94 1hcwA34 TYR 1 HB3 0.25 0.03 -0.09 -0.04 2.98 3.12 1hcwA34 TYR 1 HD2 0.16 0.10 -0.10 -0.04 7.15 7.27 1hcwA34 TYR 1 HE2 0.02 -0.16 -0.25 -0.04 6.85 6.42 1hcwA34 THR 2 H 0.17 0.21 0.07 -0.55 8.28 8.18 1hcwA34 THR 2 HA 0.02 0.21 0.32 -0.75 4.39 4.18 1hcwA34 THR 2 HB 0.02 -0.02 -0.07 -0.04 4.32 4.21 1hcwA34 THR 2 HG23 0.01 0.05 0.03 -0.04 1.22 1.27 1hcwA34 VAL 3 H -0.08 0.35 -0.17 -0.55 8.24 7.79 1hcwA34 VAL 3 HA 0.03 0.14 0.57 -0.75 4.13 4.11 1hcwA34 VAL 3 HB -0.04 -0.02 0.13 -0.04 2.12 2.15 1hcwA34 VAL 3 HG13 0.06 -0.00 0.01 -0.04 0.97 0.99 1hcwA34 VAL 3 HG23 0.22 0.00 -0.11 -0.04 0.95 1.02 1hcwA34 PRO 4 HA -0.04 -0.01 0.53 -0.51 4.44 4.40 1hcwA34 PRO 4 HB2 -0.02 0.01 0.09 -0.04 2.28 2.32 1hcwA34 PRO 4 HB3 -0.02 0.04 0.02 -0.04 2.02 2.02 1hcwA34 PRO 4 HG2 -0.00 0.03 0.06 -0.04 2.03 2.07 1hcwA34 PRO 4 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1hcwA34 PRO 4 HD2 -0.00 0.10 0.09 -0.04 3.68 3.83 1hcwA34 PRO 4 HD3 0.00 0.14 0.03 -0.04 3.65 3.78 1hcwA34 SER 5 H -0.07 0.07 0.13 -0.55 8.46 8.05 1hcwA34 SER 5 HA -0.06 0.17 0.60 -0.75 4.49 4.44 1hcwA34 SER 5 HB2 -0.06 0.04 0.12 -0.04 3.95 4.00 1hcwA34 SER 5 HB3 -0.05 -0.04 0.09 -0.04 3.93 3.88 1hcwA34 THR 7 HA 0.08 0.01 -0.04 -0.75 4.39 3.68 1hcwA34 THR 7 HB -0.03 -0.03 0.19 -0.04 4.32 4.41 1hcwA34 THR 7 HG23 0.05 0.04 0.05 -0.04 1.22 1.31 1hcwA34 PHE 8 H 0.35 -0.02 -0.05 -0.55 8.34 8.07 1hcwA34 PHE 8 HA -0.02 0.08 0.27 -0.75 4.62 4.20 1hcwA34 PHE 8 HB2 -0.46 -0.02 0.02 -0.04 3.15 2.65 1hcwA34 PHE 8 HB3 -0.16 -0.17 0.02 -0.04 3.06 2.71 1hcwA34 PHE 8 HD2 -0.35 0.01 -0.08 -0.04 7.28 6.81 1hcwA34 PHE 8 HE2 -0.12 0.01 -0.07 -0.04 7.38 7.16 1hcwA34 PHE 8 HZ -0.09 0.03 -0.04 -0.04 7.32 7.18 1hcwA34 SER 9 H 0.22 -0.15 -0.03 -0.55 8.46 7.95 1hcwA34 SER 9 HA 0.13 0.24 0.58 -0.75 4.49 4.69 1hcwA34 SER 9 HB2 0.10 -0.25 0.20 -0.04 3.95 3.96 1hcwA34 SER 9 HB3 0.08 0.04 0.16 -0.04 3.93 4.17 1hcwA34 ARG 10 H 0.18 -0.17 0.15 -0.55 8.46 8.07 1hcwA34 ARG 10 HA 0.03 0.32 0.82 -0.75 4.34 4.76 1hcwA34 ARG 10 HB2 0.06 -0.12 0.09 -0.04 1.90 1.89 1hcwA34 ARG 10 HB3 0.02 0.05 0.01 -0.04 1.80 1.83 1hcwA34 ARG 10 HG2 0.06 0.07 -0.45 -0.04 1.67 1.31 1hcwA34 ARG 10 HG3 0.03 -0.01 -0.08 -0.04 1.67 1.57 1hcwA34 ARG 10 HD2 -0.04 0.06 0.01 -0.04 3.22 3.21 1hcwA34 ARG 10 HD3 0.00 0.06 -0.05 -0.04 3.22 3.19 1hcwA34 SER 11 H 0.09 -0.08 0.25 -0.55 8.46 8.16 1hcwA34 SER 11 HA 0.17 0.20 0.60 -0.75 4.49 4.71 1hcwA34 SER 11 HB2 0.04 0.05 0.09 -0.04 3.95 4.08 1hcwA34 SER 11 HB3 0.03 0.13 -0.02 -0.04 3.93 4.03 1hcwA34 ASP 12 H 0.04 0.04 0.21 -0.55 8.40 8.13 1hcwA34 ASP 12 HA -0.00 0.17 0.64 -0.75 4.63 4.69 1hcwA34 ASP 12 HB2 0.02 -0.06 0.18 -0.04 2.71 2.81 1hcwA34 ASP 12 HB3 0.00 0.08 0.05 -0.04 2.70 2.79 1hcwA34 GLU 13 H -0.00 -0.05 -0.11 -0.55 8.60 7.90 1hcwA34 GLU 13 HA -0.09 0.13 0.29 -0.75 4.29 3.87 1hcwA34 GLU 13 HB2 -0.11 -0.13 0.07 -0.04 2.09 1.88 1hcwA34 GLU 13 HB3 -0.14 0.16 -0.04 -0.04 1.99 1.93 1hcwA34 GLU 13 HG2 0.03 -0.11 0.06 -0.04 2.34 2.28 1hcwA34 GLU 13 HG3 0.08 0.03 0.00 -0.04 2.34 2.41 1hcwA34 LEU 14 H -0.39 0.08 -0.13 -0.55 8.37 7.39 1hcwA34 LEU 14 HA -0.75 0.10 0.48 -0.75 4.35 3.42 1hcwA34 LEU 14 HB2 -1.02 -0.01 0.04 -0.04 1.64 0.61 1hcwA34 LEU 14 HB3 -0.15 0.03 0.03 -0.04 1.64 1.51 1hcwA34 LEU 14 HG 0.01 0.04 -0.01 -0.04 1.64 1.64 1hcwA34 LEU 14 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.72 1hcwA34 LEU 14 HD23 -0.29 0.01 0.01 -0.04 0.89 0.58 1hcwA34 ALA 15 H -0.10 0.16 -0.24 -0.55 8.40 7.67 1hcwA34 ALA 15 HA -0.07 0.11 0.63 -0.75 4.34 4.25 1hcwA34 ALA 15 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1hcwA34 LYS 16 H -0.08 0.51 0.05 -0.55 8.42 8.35 1hcwA34 LYS 16 HA -0.04 0.03 0.56 -0.75 4.32 4.12 1hcwA34 LYS 16 HB2 -0.03 0.07 0.17 -0.04 1.87 2.03 1hcwA34 LYS 16 HB3 -0.06 -0.02 0.19 -0.04 1.79 1.86 1hcwA34 LYS 16 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1hcwA34 LYS 16 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.34 1hcwA34 LYS 16 HD2 -0.01 0.04 -0.32 -0.04 1.69 1.36 1hcwA34 LYS 16 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.58 1hcwA34 LYS 16 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.88 1hcwA34 LYS 16 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1hcwA34 LEU 17 H -0.14 0.62 -0.02 -0.55 8.37 8.28 1hcwA34 LEU 17 HA 0.00 -0.00 0.44 -0.75 4.35 4.03 1hcwA34 LEU 17 HB2 -0.23 0.05 0.11 -0.04 1.64 1.53 1hcwA34 LEU 17 HB3 -0.00 0.05 0.03 -0.04 1.64 1.67 1hcwA34 LEU 17 HG -0.05 -0.08 0.03 -0.04 1.64 1.50 1hcwA34 LEU 17 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.78 1hcwA34 LEU 17 HD23 0.06 -0.00 -0.02 -0.04 0.89 0.89 1hcwA34 LEU 18 H -0.12 0.36 -0.06 -0.55 8.37 8.01 1hcwA34 LEU 18 HA -0.01 0.21 0.52 -0.75 4.35 4.31 1hcwA34 LEU 18 HB2 -0.07 0.14 0.15 -0.04 1.64 1.81 1hcwA34 LEU 18 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.57 1hcwA34 LEU 18 HG -0.06 -0.03 0.04 -0.04 1.64 1.56 1hcwA34 LEU 18 HD13 -0.07 0.01 0.05 -0.04 0.93 0.88 1hcwA34 LEU 18 HD23 0.01 -0.01 0.07 -0.04 0.89 0.92 1hcwA34 ARG 19 H -0.04 0.25 -0.41 -0.55 8.46 7.71 1hcwA34 ARG 19 HA -0.03 0.04 0.59 -0.75 4.34 4.19 1hcwA34 ARG 19 HB2 -0.03 0.14 0.16 -0.04 1.90 2.12 1hcwA34 ARG 19 HB3 -0.03 -0.07 0.00 -0.04 1.80 1.66 1hcwA34 ARG 19 HG2 -0.03 0.02 0.04 -0.04 1.67 1.65 1hcwA34 ARG 19 HG3 -0.03 -0.06 0.01 -0.04 1.67 1.56 1hcwA34 ARG 19 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 1hcwA34 ARG 19 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 1hcwA34 LEU 20 H -0.03 0.34 -0.02 -0.55 8.37 8.12 1hcwA34 LEU 20 HA -0.13 0.05 0.64 -0.75 4.35 4.15 1hcwA34 LEU 20 HB2 0.03 0.08 0.17 -0.04 1.64 1.88 1hcwA34 LEU 20 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.51 1hcwA34 LEU 20 HG -0.03 -0.01 0.01 -0.04 1.64 1.57 1hcwA34 LEU 20 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 1hcwA34 LEU 20 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.80 1hcwA34 HIS 21 H 0.05 0.74 0.05 -0.55 8.41 8.71 1hcwA34 HIS 21 HA -0.00 0.03 0.72 -0.75 4.63 4.63 1hcwA34 HIS 21 HB2 0.00 0.02 0.08 -0.04 3.26 3.33 1hcwA34 HIS 21 HB3 0.01 -0.03 -0.05 -0.04 3.20 3.08 1hcwA34 HIS 21 HD2 -0.00 -0.03 -0.10 -0.04 6.97 6.79 1hcwA34 HIS 21 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 1hcwA34 ALA 22 H 0.05 0.04 0.10 -0.55 8.40 8.04 1hcwA34 ALA 22 HA 0.04 0.16 0.83 -0.75 4.34 4.62 1hcwA34 ALA 22 HB3 0.01 0.05 0.01 -0.04 1.41 1.44 1hcwA34 GLY 23 H 0.03 0.21 0.06 -0.55 8.43 8.19 1hcwA34 GLY 23 HA2 0.03 0.11 0.18 -0.51 4.01 3.82 1hcwA34 GLY 23 HA3 0.02 0.13 0.26 -0.51 4.01 3.91