============================================================================= 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 -4.372 -0.832 2.510 -99.200 -91.000 PHE 7 1.000 -2.583 1.340 -2.149 -99.200 -91.000 HIS 20 0.900 9.347 2.224 -5.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA15 TYR 1 HA 0.06 -0.00 0.19 -0.75 4.56 4.06 1hcwA15 TYR 1 HB2 0.15 -0.17 -0.01 -0.04 3.06 2.99 1hcwA15 TYR 1 HB3 0.24 -0.02 0.03 -0.04 2.98 3.19 1hcwA15 TYR 1 HD2 0.12 -0.05 -0.35 -0.04 7.15 6.83 1hcwA15 TYR 1 HE2 -0.02 -0.03 -0.02 -0.04 6.85 6.74 1hcwA15 THR 2 H 0.19 0.08 0.09 -0.55 8.28 8.09 1hcwA15 THR 2 HA 0.11 0.05 0.35 -0.75 4.39 4.15 1hcwA15 THR 2 HB 0.07 0.04 0.09 -0.04 4.32 4.48 1hcwA15 THR 2 HG23 0.03 0.00 -0.12 -0.04 1.22 1.09 1hcwA15 VAL 3 H 0.14 0.20 -0.07 -0.55 8.24 7.97 1hcwA15 VAL 3 HA 0.16 0.22 0.66 -0.75 4.13 4.42 1hcwA15 VAL 3 HB 0.19 -0.04 0.08 -0.04 2.12 2.32 1hcwA15 VAL 3 HG13 0.10 0.00 -0.04 -0.04 0.97 1.00 1hcwA15 VAL 3 HG23 0.26 -0.00 -0.13 -0.04 0.95 1.04 1hcwA15 PRO 4 HA 0.02 -0.01 0.53 -0.51 4.44 4.47 1hcwA15 PRO 4 HB2 0.02 0.01 0.10 -0.04 2.28 2.37 1hcwA15 PRO 4 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1hcwA15 PRO 4 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 1hcwA15 PRO 4 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 1hcwA15 PRO 4 HD2 0.05 0.09 0.09 -0.04 3.68 3.88 1hcwA15 PRO 4 HD3 0.07 0.21 0.07 -0.04 3.65 3.96 1hcwA15 SER 5 H -0.01 0.15 0.20 -0.55 8.46 8.26 1hcwA15 SER 5 HA -0.02 0.16 0.45 -0.75 4.49 4.33 1hcwA15 SER 5 HB2 -0.03 0.02 0.08 -0.04 3.95 3.99 1hcwA15 SER 5 HB3 -0.01 0.01 -0.07 -0.04 3.93 3.82 1hcwA15 THR 7 HA 0.14 -0.30 0.32 -0.75 4.39 3.80 1hcwA15 THR 7 HB 0.02 -0.05 0.10 -0.04 4.32 4.36 1hcwA15 THR 7 HG23 -0.02 0.02 -0.00 -0.04 1.22 1.17 1hcwA15 PHE 8 H 0.36 0.02 0.00 -0.55 8.34 8.18 1hcwA15 PHE 8 HA -0.02 0.18 0.57 -0.75 4.62 4.60 1hcwA15 PHE 8 HB2 -0.19 -0.03 0.08 -0.04 3.15 2.96 1hcwA15 PHE 8 HB3 -0.10 -0.14 0.14 -0.04 3.06 2.91 1hcwA15 PHE 8 HD2 -0.28 -0.02 -0.09 -0.04 7.28 6.85 1hcwA15 PHE 8 HE2 -0.15 0.02 -0.08 -0.04 7.38 7.13 1hcwA15 PHE 8 HZ -0.12 0.02 -0.06 -0.04 7.32 7.11 1hcwA15 SER 9 H 0.23 0.10 0.09 -0.55 8.46 8.33 1hcwA15 SER 9 HA 0.13 0.15 0.45 -0.75 4.49 4.46 1hcwA15 SER 9 HB2 0.08 -0.10 0.12 -0.04 3.95 4.01 1hcwA15 SER 9 HB3 0.07 0.05 0.06 -0.04 3.93 4.06 1hcwA15 ARG 10 H 0.12 0.26 0.07 -0.55 8.46 8.36 1hcwA15 ARG 10 HA 0.04 0.07 0.39 -0.75 4.34 4.08 1hcwA15 ARG 10 HB2 0.04 -0.02 0.01 -0.04 1.90 1.89 1hcwA15 ARG 10 HB3 0.02 0.06 0.14 -0.04 1.80 1.98 1hcwA15 ARG 10 HG2 -0.01 0.05 0.06 -0.04 1.67 1.73 1hcwA15 ARG 10 HG3 0.03 0.01 0.09 -0.04 1.67 1.76 1hcwA15 ARG 10 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1hcwA15 ARG 10 HD3 0.00 0.03 0.02 -0.04 3.22 3.24 1hcwA15 SER 11 H 0.27 0.06 0.02 -0.55 8.46 8.25 1hcwA15 SER 11 HA 0.18 -0.20 0.33 -0.75 4.49 4.05 1hcwA15 SER 11 HB2 0.09 0.02 0.08 -0.04 3.95 4.10 1hcwA15 SER 11 HB3 0.02 0.10 -0.03 -0.04 3.93 3.98 1hcwA15 ASP 12 H 0.06 0.20 -0.13 -0.55 8.40 7.97 1hcwA15 ASP 12 HA 0.01 0.17 0.75 -0.75 4.63 4.81 1hcwA15 ASP 12 HB2 0.02 0.12 0.05 -0.04 2.71 2.86 1hcwA15 ASP 12 HB3 0.03 -0.03 0.06 -0.04 2.70 2.72 1hcwA15 GLU 13 H 0.01 0.15 0.15 -0.55 8.60 8.36 1hcwA15 GLU 13 HA -0.02 0.16 0.68 -0.75 4.29 4.35 1hcwA15 GLU 13 HB2 -0.01 0.07 0.07 -0.04 2.09 2.17 1hcwA15 GLU 13 HB3 0.02 0.08 0.11 -0.04 1.99 2.15 1hcwA15 GLU 13 HG2 0.05 0.19 0.24 -0.04 2.34 2.78 1hcwA15 GLU 13 HG3 -0.10 -0.07 0.12 -0.04 2.34 2.25 1hcwA15 LEU 14 H -0.24 0.07 0.03 -0.55 8.37 7.68 1hcwA15 LEU 14 HA -0.37 0.07 0.38 -0.75 4.35 3.67 1hcwA15 LEU 14 HB2 -1.03 -0.03 0.08 -0.04 1.64 0.63 1hcwA15 LEU 14 HB3 -0.27 0.02 0.02 -0.04 1.64 1.36 1hcwA15 LEU 14 HG -0.27 -0.00 -0.05 -0.04 1.64 1.27 1hcwA15 LEU 14 HD13 -0.78 0.01 -0.02 -0.04 0.93 0.10 1hcwA15 LEU 14 HD23 -0.27 0.02 -0.06 -0.04 0.89 0.54 1hcwA15 ALA 15 H -0.04 0.07 -0.34 -0.55 8.40 7.54 1hcwA15 ALA 15 HA -0.03 0.06 0.53 -0.75 4.34 4.15 1hcwA15 ALA 15 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.38 1hcwA15 LYS 16 H -0.04 0.21 -0.37 -0.55 8.42 7.67 1hcwA15 LYS 16 HA -0.01 0.06 0.61 -0.75 4.32 4.23 1hcwA15 LYS 16 HB2 -0.01 0.11 0.17 -0.04 1.87 2.10 1hcwA15 LYS 16 HB3 -0.02 0.08 0.26 -0.04 1.79 2.07 1hcwA15 LYS 16 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.35 1hcwA15 LYS 16 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 1hcwA15 LYS 16 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 1hcwA15 LYS 16 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1hcwA15 LYS 16 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1hcwA15 LYS 16 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1hcwA15 LEU 17 H -0.06 0.45 0.07 -0.55 8.37 8.29 1hcwA15 LEU 17 HA 0.04 0.04 0.43 -0.75 4.35 4.10 1hcwA15 LEU 17 HB2 -0.11 0.01 0.09 -0.04 1.64 1.59 1hcwA15 LEU 17 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 1hcwA15 LEU 17 HG 0.02 0.01 0.00 -0.04 1.64 1.63 1hcwA15 LEU 17 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.75 1hcwA15 LEU 17 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1hcwA15 LEU 18 H -0.05 0.57 -0.07 -0.55 8.37 8.27 1hcwA15 LEU 18 HA -0.01 -0.04 0.25 -0.75 4.35 3.80 1hcwA15 LEU 18 HB2 -0.03 0.02 0.07 -0.04 1.64 1.66 1hcwA15 LEU 18 HB3 -0.02 0.03 -0.04 -0.04 1.64 1.57 1hcwA15 LEU 18 HG -0.09 0.01 0.03 -0.04 1.64 1.55 1hcwA15 LEU 18 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.72 1hcwA15 LEU 18 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1hcwA15 ARG 19 H -0.01 0.17 -0.19 -0.55 8.46 7.87 1hcwA15 ARG 19 HA -0.01 0.11 0.61 -0.75 4.34 4.30 1hcwA15 ARG 19 HB2 -0.02 -0.02 0.05 -0.04 1.90 1.88 1hcwA15 ARG 19 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.78 1hcwA15 ARG 19 HG2 -0.01 0.15 0.09 -0.04 1.67 1.86 1hcwA15 ARG 19 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.59 1hcwA15 ARG 19 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 1hcwA15 ARG 19 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1hcwA15 LEU 20 H -0.01 0.20 -0.16 -0.55 8.37 7.86 1hcwA15 LEU 20 HA -0.10 0.03 0.58 -0.75 4.35 4.11 1hcwA15 LEU 20 HB2 0.06 0.05 0.15 -0.04 1.64 1.85 1hcwA15 LEU 20 HB3 -0.04 -0.06 -0.05 -0.04 1.64 1.45 1hcwA15 LEU 20 HG -0.02 0.00 0.02 -0.04 1.64 1.60 1hcwA15 LEU 20 HD13 0.04 0.00 -0.08 -0.04 0.93 0.85 1hcwA15 LEU 20 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.80 1hcwA15 HIS 21 H 0.07 0.45 -0.15 -0.55 8.41 8.23 1hcwA15 HIS 21 HA -0.00 0.08 0.52 -0.75 4.63 4.47 1hcwA15 HIS 21 HB2 -0.01 0.04 0.06 -0.04 3.26 3.31 1hcwA15 HIS 21 HB3 -0.00 -0.12 0.07 -0.04 3.20 3.11 1hcwA15 HIS 21 HD2 -0.00 -0.02 -0.11 -0.04 6.97 6.79 1hcwA15 HIS 21 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 1hcwA15 ALA 22 H 0.10 -0.02 0.03 -0.55 8.40 7.97 1hcwA15 ALA 22 HA 0.04 -0.14 0.37 -0.75 4.34 3.86 1hcwA15 ALA 22 HB3 0.01 0.05 0.07 -0.04 1.41 1.51 1hcwA15 GLY 23 H 0.03 -0.00 -0.01 -0.55 8.43 7.90 1hcwA15 GLY 23 HA2 0.02 0.23 0.36 -0.51 4.01 4.11 1hcwA15 GLY 23 HA3 0.03 0.01 0.14 -0.51 4.01 3.68