============================================================================= 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 -4.562 -1.495 2.114 -99.200 -91.000 PHE 7 1.000 -2.437 1.185 -2.420 -99.200 -91.000 HIS 20 0.900 9.296 3.468 -5.618 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA4 TYR 1 HA 0.05 -0.01 0.08 -0.75 4.56 3.93 1hcwA4 TYR 1 HB2 0.07 -0.04 -0.14 -0.04 3.06 2.91 1hcwA4 TYR 1 HB3 0.17 -0.36 -0.05 -0.04 2.98 2.69 1hcwA4 TYR 1 HD2 0.08 -0.03 -0.21 -0.04 7.15 6.95 1hcwA4 TYR 1 HE2 -0.07 -0.10 0.07 -0.04 6.85 6.70 1hcwA4 THR 2 H 0.13 0.08 0.05 -0.55 8.28 7.98 1hcwA4 THR 2 HA 0.03 0.14 0.16 -0.75 4.39 3.97 1hcwA4 THR 2 HB 0.04 -0.04 0.09 -0.04 4.32 4.37 1hcwA4 THR 2 HG23 -0.00 0.03 -0.15 -0.04 1.22 1.05 1hcwA4 VAL 3 H -0.01 0.29 0.18 -0.55 8.24 8.15 1hcwA4 VAL 3 HA 0.04 0.13 0.68 -0.75 4.13 4.22 1hcwA4 VAL 3 HB 0.05 -0.02 0.14 -0.04 2.12 2.26 1hcwA4 VAL 3 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.92 1hcwA4 VAL 3 HG23 -0.15 0.03 -0.02 -0.04 0.95 0.78 1hcwA4 PRO 4 HA -0.01 -0.02 0.50 -0.51 4.44 4.40 1hcwA4 PRO 4 HB2 -0.00 0.01 0.08 -0.04 2.28 2.33 1hcwA4 PRO 4 HB3 0.00 0.02 0.13 -0.04 2.02 2.14 1hcwA4 PRO 4 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 1hcwA4 PRO 4 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1hcwA4 PRO 4 HD2 0.02 0.07 0.14 -0.04 3.68 3.87 1hcwA4 PRO 4 HD3 0.02 0.18 0.09 -0.04 3.65 3.90 1hcwA4 SER 5 H -0.05 0.13 0.19 -0.55 8.46 8.19 1hcwA4 SER 5 HA -0.05 0.16 0.45 -0.75 4.49 4.30 1hcwA4 SER 5 HB2 -0.05 0.02 0.08 -0.04 3.95 3.96 1hcwA4 SER 5 HB3 -0.03 -0.00 -0.08 -0.04 3.93 3.78 1hcwA4 THR 7 HA 0.12 0.00 -0.15 -0.75 4.39 3.60 1hcwA4 THR 7 HB 0.07 0.10 -0.09 -0.04 4.32 4.36 1hcwA4 THR 7 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.13 1hcwA4 PHE 8 H 0.47 0.08 -0.05 -0.55 8.34 8.28 1hcwA4 PHE 8 HA 0.04 0.15 0.68 -0.75 4.62 4.74 1hcwA4 PHE 8 HB2 0.13 -0.06 0.19 -0.04 3.15 3.37 1hcwA4 PHE 8 HB3 0.04 -0.04 0.12 -0.04 3.06 3.14 1hcwA4 PHE 8 HD2 -0.21 0.03 -0.03 -0.04 7.28 7.03 1hcwA4 PHE 8 HE2 -0.20 -0.00 -0.02 -0.04 7.38 7.11 1hcwA4 PHE 8 HZ -0.12 -0.02 -0.03 -0.04 7.32 7.11 1hcwA4 SER 9 H 0.27 0.14 0.20 -0.55 8.46 8.52 1hcwA4 SER 9 HA 0.10 0.18 0.63 -0.75 4.49 4.64 1hcwA4 SER 9 HB2 0.08 -0.09 0.10 -0.04 3.95 3.99 1hcwA4 SER 9 HB3 0.04 -0.03 0.05 -0.04 3.93 3.95 1hcwA4 ARG 10 H -0.05 0.17 0.10 -0.55 8.46 8.13 1hcwA4 ARG 10 HA -0.94 0.12 0.29 -0.75 4.34 3.05 1hcwA4 ARG 10 HB2 -0.12 -0.02 0.18 -0.04 1.90 1.89 1hcwA4 ARG 10 HB3 -0.23 0.04 0.04 -0.04 1.80 1.61 1hcwA4 ARG 10 HG2 -0.38 0.02 0.01 -0.04 1.67 1.28 1hcwA4 ARG 10 HG3 -0.12 0.06 0.00 -0.04 1.67 1.57 1hcwA4 ARG 10 HD2 -0.06 -0.01 0.03 -0.04 3.22 3.14 1hcwA4 ARG 10 HD3 -0.11 -0.01 0.01 -0.04 3.22 3.07 1hcwA4 SER 11 H -0.09 0.13 -0.01 -0.55 8.46 7.94 1hcwA4 SER 11 HA -0.08 0.16 0.84 -0.75 4.49 4.66 1hcwA4 SER 11 HB2 -0.06 0.00 0.15 -0.04 3.95 4.00 1hcwA4 SER 11 HB3 -0.05 0.05 0.12 -0.04 3.93 4.01 1hcwA4 ASP 12 H -0.02 0.01 -0.06 -0.55 8.40 7.79 1hcwA4 ASP 12 HA -0.01 0.10 0.25 -0.75 4.63 4.22 1hcwA4 ASP 12 HB2 -0.01 0.20 0.15 -0.04 2.71 3.01 1hcwA4 ASP 12 HB3 -0.00 -0.04 -0.04 -0.04 2.70 2.58 1hcwA4 GLU 13 H 0.01 0.11 0.04 -0.55 8.60 8.22 1hcwA4 GLU 13 HA -0.02 0.11 0.46 -0.75 4.29 4.08 1hcwA4 GLU 13 HB2 0.03 0.01 0.10 -0.04 2.09 2.19 1hcwA4 GLU 13 HB3 0.05 0.25 0.24 -0.04 1.99 2.49 1hcwA4 GLU 13 HG2 0.12 -0.22 0.13 -0.04 2.34 2.32 1hcwA4 GLU 13 HG3 -0.18 0.08 -0.03 -0.04 2.34 2.16 1hcwA4 LEU 14 H 0.01 0.20 0.11 -0.55 8.37 8.15 1hcwA4 LEU 14 HA -0.30 0.11 0.66 -0.75 4.35 4.06 1hcwA4 LEU 14 HB2 -0.35 0.06 0.16 -0.04 1.64 1.47 1hcwA4 LEU 14 HB3 0.04 0.01 0.09 -0.04 1.64 1.74 1hcwA4 LEU 14 HG -0.14 -0.03 0.04 -0.04 1.64 1.46 1hcwA4 LEU 14 HD13 -0.49 0.02 0.04 -0.04 0.93 0.45 1hcwA4 LEU 14 HD23 -0.07 0.02 -0.01 -0.04 0.89 0.79 1hcwA4 ALA 15 H -0.01 0.05 -0.15 -0.55 8.40 7.75 1hcwA4 ALA 15 HA -0.01 0.08 0.55 -0.75 4.34 4.21 1hcwA4 ALA 15 HB3 -0.00 0.02 0.00 -0.04 1.41 1.39 1hcwA4 LYS 16 H -0.03 0.18 -0.32 -0.55 8.42 7.69 1hcwA4 LYS 16 HA -0.01 0.04 0.59 -0.75 4.32 4.20 1hcwA4 LYS 16 HB2 -0.01 0.08 0.13 -0.04 1.87 2.04 1hcwA4 LYS 16 HB3 -0.02 0.08 0.28 -0.04 1.79 2.10 1hcwA4 LYS 16 HG2 0.00 0.01 -0.05 -0.04 1.46 1.38 1hcwA4 LYS 16 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1hcwA4 LYS 16 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 1hcwA4 LYS 16 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 1hcwA4 LYS 16 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 1hcwA4 LYS 16 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1hcwA4 LEU 17 H -0.04 0.42 0.11 -0.55 8.37 8.31 1hcwA4 LEU 17 HA 0.03 0.02 0.52 -0.75 4.35 4.17 1hcwA4 LEU 17 HB2 -0.06 0.04 0.19 -0.04 1.64 1.76 1hcwA4 LEU 17 HB3 0.04 0.03 0.07 -0.04 1.64 1.73 1hcwA4 LEU 17 HG 0.03 -0.03 0.05 -0.04 1.64 1.64 1hcwA4 LEU 17 HD13 -0.04 -0.02 0.06 -0.04 0.93 0.89 1hcwA4 LEU 17 HD23 0.06 -0.00 0.01 -0.04 0.89 0.92 1hcwA4 LEU 18 H -0.03 0.56 -0.00 -0.55 8.37 8.36 1hcwA4 LEU 18 HA 0.01 0.20 0.25 -0.75 4.35 4.06 1hcwA4 LEU 18 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 1hcwA4 LEU 18 HB3 -0.00 -0.04 -0.02 -0.04 1.64 1.54 1hcwA4 LEU 18 HG -0.04 0.09 0.11 -0.04 1.64 1.76 1hcwA4 LEU 18 HD13 -0.01 -0.04 -0.15 -0.04 0.93 0.69 1hcwA4 LEU 18 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.88 1hcwA4 ARG 19 H -0.00 0.18 -0.30 -0.55 8.46 7.78 1hcwA4 ARG 19 HA -0.01 0.05 0.56 -0.75 4.34 4.18 1hcwA4 ARG 19 HB2 -0.00 0.09 0.07 -0.04 1.90 2.02 1hcwA4 ARG 19 HB3 -0.01 -0.02 -0.01 -0.04 1.80 1.72 1hcwA4 ARG 19 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 1hcwA4 ARG 19 HG3 -0.01 0.00 0.01 -0.04 1.67 1.64 1hcwA4 ARG 19 HD2 -0.00 0.05 0.03 -0.04 3.22 3.26 1hcwA4 ARG 19 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 1hcwA4 LEU 20 H 0.01 0.22 -0.04 -0.55 8.37 8.02 1hcwA4 LEU 20 HA -0.07 0.04 0.63 -0.75 4.35 4.19 1hcwA4 LEU 20 HB2 0.13 0.07 0.17 -0.04 1.64 1.96 1hcwA4 LEU 20 HB3 0.08 -0.06 0.01 -0.04 1.64 1.64 1hcwA4 LEU 20 HG 0.01 -0.02 0.02 -0.04 1.64 1.60 1hcwA4 LEU 20 HD13 0.03 -0.03 0.04 -0.04 0.93 0.93 1hcwA4 LEU 20 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 1hcwA4 HIS 21 H 0.08 0.69 -0.02 -0.55 8.41 8.62 1hcwA4 HIS 21 HA 0.00 0.07 0.65 -0.75 4.63 4.60 1hcwA4 HIS 21 HB2 0.01 -0.02 0.03 -0.04 3.26 3.24 1hcwA4 HIS 21 HB3 0.01 -0.03 -0.08 -0.04 3.20 3.06 1hcwA4 HIS 21 HD2 0.01 -0.05 -0.16 -0.04 6.97 6.72 1hcwA4 HIS 21 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.66 1hcwA4 ALA 22 H 0.03 0.23 -0.05 -0.55 8.40 8.06 1hcwA4 ALA 22 HA 0.04 0.04 0.64 -0.75 4.34 4.30 1hcwA4 ALA 22 HB3 0.01 0.07 0.07 -0.04 1.41 1.52 1hcwA4 GLY 23 H 0.05 0.16 -0.09 -0.55 8.43 8.00 1hcwA4 GLY 23 HA2 0.02 0.10 0.18 -0.51 4.01 3.80 1hcwA4 GLY 23 HA3 0.04 0.11 0.23 -0.51 4.01 3.88