============================================================================= 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 -4.235 -1.341 2.681 -99.200 -91.000 PHE 7 1.000 -2.108 0.687 -1.537 -99.200 -91.000 HIS 20 0.900 8.359 3.723 -5.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA13 TYR 1 HA 0.07 -0.02 0.16 -0.75 4.56 4.02 1hcwA13 TYR 1 HB2 0.18 -0.07 -0.12 -0.04 3.06 3.01 1hcwA13 TYR 1 HB3 0.30 -0.03 -0.12 -0.04 2.98 3.10 1hcwA13 TYR 1 HD2 0.13 -0.06 -0.20 -0.04 7.15 6.98 1hcwA13 TYR 1 HE2 -0.03 -0.00 -0.04 -0.04 6.85 6.74 1hcwA13 THR 2 H 0.18 0.20 0.07 -0.55 8.28 8.18 1hcwA13 THR 2 HA 0.15 0.18 0.36 -0.75 4.39 4.33 1hcwA13 THR 2 HB 0.07 -0.01 -0.09 -0.04 4.32 4.25 1hcwA13 THR 2 HG23 0.04 0.05 0.05 -0.04 1.22 1.32 1hcwA13 VAL 3 H 0.14 0.33 -0.11 -0.55 8.24 8.05 1hcwA13 VAL 3 HA 0.14 0.16 0.56 -0.75 4.13 4.24 1hcwA13 VAL 3 HB 0.22 -0.01 0.06 -0.04 2.12 2.35 1hcwA13 VAL 3 HG13 0.11 0.00 -0.02 -0.04 0.97 1.02 1hcwA13 VAL 3 HG23 0.34 -0.00 -0.11 -0.04 0.95 1.14 1hcwA13 PRO 4 HA 0.01 -0.01 0.47 -0.51 4.44 4.41 1hcwA13 PRO 4 HB2 0.02 0.01 0.10 -0.04 2.28 2.37 1hcwA13 PRO 4 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1hcwA13 PRO 4 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1hcwA13 PRO 4 HG3 0.02 0.04 0.09 -0.04 2.03 2.15 1hcwA13 PRO 4 HD2 0.05 0.10 0.10 -0.04 3.68 3.89 1hcwA13 PRO 4 HD3 0.06 0.13 0.07 -0.04 3.65 3.86 1hcwA13 SER 5 H -0.02 0.12 0.17 -0.55 8.46 8.18 1hcwA13 SER 5 HA -0.03 0.20 0.53 -0.75 4.49 4.44 1hcwA13 SER 5 HB2 -0.04 0.03 0.09 -0.04 3.95 3.99 1hcwA13 SER 5 HB3 -0.02 -0.02 -0.02 -0.04 3.93 3.83 1hcwA13 THR 7 HA 0.16 -0.06 -0.08 -0.75 4.39 3.65 1hcwA13 THR 7 HB 0.03 -0.07 0.09 -0.04 4.32 4.33 1hcwA13 THR 7 HG23 -0.02 -0.03 -0.01 -0.04 1.22 1.12 1hcwA13 PHE 8 H 0.39 0.06 -0.10 -0.55 8.34 8.14 1hcwA13 PHE 8 HA -0.03 0.14 0.44 -0.75 4.62 4.42 1hcwA13 PHE 8 HB2 -0.19 0.01 -0.00 -0.04 3.15 2.93 1hcwA13 PHE 8 HB3 -0.12 -0.24 0.07 -0.04 3.06 2.72 1hcwA13 PHE 8 HD2 -0.28 -0.02 -0.14 -0.04 7.28 6.80 1hcwA13 PHE 8 HE2 -0.15 0.02 -0.13 -0.04 7.38 7.07 1hcwA13 PHE 8 HZ -0.12 0.05 -0.12 -0.04 7.32 7.09 1hcwA13 SER 9 H 0.18 -0.12 0.05 -0.55 8.46 8.04 1hcwA13 SER 9 HA 0.09 0.24 0.69 -0.75 4.49 4.76 1hcwA13 SER 9 HB2 0.07 0.08 0.06 -0.04 3.95 4.12 1hcwA13 SER 9 HB3 0.07 -0.25 0.20 -0.04 3.93 3.91 1hcwA13 ARG 10 H 0.12 -0.19 0.10 -0.55 8.46 7.94 1hcwA13 ARG 10 HA 0.13 0.27 0.65 -0.75 4.34 4.64 1hcwA13 ARG 10 HB2 0.04 0.08 0.09 -0.04 1.90 2.06 1hcwA13 ARG 10 HB3 0.06 0.19 -0.24 -0.04 1.80 1.77 1hcwA13 ARG 10 HG2 0.05 -0.12 0.05 -0.04 1.67 1.60 1hcwA13 ARG 10 HG3 0.04 -0.05 0.06 -0.04 1.67 1.68 1hcwA13 ARG 10 HD2 0.02 0.05 -0.00 -0.04 3.22 3.25 1hcwA13 ARG 10 HD3 0.03 0.06 -0.03 -0.04 3.22 3.24 1hcwA13 SER 11 H 0.07 -0.04 0.24 -0.55 8.46 8.17 1hcwA13 SER 11 HA 0.17 0.21 0.76 -0.75 4.49 4.87 1hcwA13 SER 11 HB2 0.03 0.05 0.08 -0.04 3.95 4.07 1hcwA13 SER 11 HB3 0.02 0.11 -0.06 -0.04 3.93 3.97 1hcwA13 ASP 12 H 0.03 0.03 0.20 -0.55 8.40 8.10 1hcwA13 ASP 12 HA -0.01 0.17 0.61 -0.75 4.63 4.65 1hcwA13 ASP 12 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 1hcwA13 ASP 12 HB3 0.01 -0.02 0.11 -0.04 2.70 2.76 1hcwA13 GLU 13 H -0.04 -0.05 -0.13 -0.55 8.60 7.83 1hcwA13 GLU 13 HA -0.09 0.12 0.28 -0.75 4.29 3.86 1hcwA13 GLU 13 HB2 -0.18 -0.09 0.08 -0.04 2.09 1.85 1hcwA13 GLU 13 HB3 -0.12 0.17 -0.02 -0.04 1.99 1.97 1hcwA13 GLU 13 HG2 0.02 -0.10 0.08 -0.04 2.34 2.29 1hcwA13 GLU 13 HG3 0.09 -0.07 0.06 -0.04 2.34 2.38 1hcwA13 LEU 14 H -0.48 0.09 -0.11 -0.55 8.37 7.32 1hcwA13 LEU 14 HA -0.57 0.14 0.53 -0.75 4.35 3.69 1hcwA13 LEU 14 HB2 -1.11 -0.02 0.04 -0.04 1.64 0.51 1hcwA13 LEU 14 HB3 -0.18 0.03 0.03 -0.04 1.64 1.47 1hcwA13 LEU 14 HG -0.20 0.02 -0.01 -0.04 1.64 1.41 1hcwA13 LEU 14 HD13 -0.40 0.02 -0.04 -0.04 0.93 0.46 1hcwA13 LEU 14 HD23 0.08 0.01 -0.03 -0.04 0.89 0.91 1hcwA13 ALA 15 H -0.09 0.17 -0.13 -0.55 8.40 7.80 1hcwA13 ALA 15 HA -0.05 0.08 0.56 -0.75 4.34 4.18 1hcwA13 ALA 15 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1hcwA13 LYS 16 H -0.08 0.33 -0.16 -0.55 8.42 7.96 1hcwA13 LYS 16 HA -0.02 0.04 0.63 -0.75 4.32 4.21 1hcwA13 LYS 16 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.89 1hcwA13 LYS 16 HB3 -0.05 0.02 0.20 -0.04 1.79 1.93 1hcwA13 LYS 16 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.32 1hcwA13 LYS 16 HG3 -0.01 0.02 -0.05 -0.04 1.46 1.39 1hcwA13 LYS 16 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1hcwA13 LYS 16 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1hcwA13 LYS 16 HE2 0.01 0.01 -0.12 -0.04 2.99 2.84 1hcwA13 LYS 16 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1hcwA13 LEU 17 H -0.08 0.63 0.13 -0.55 8.37 8.50 1hcwA13 LEU 17 HA 0.03 -0.04 0.37 -0.75 4.35 3.96 1hcwA13 LEU 17 HB2 -0.07 0.09 0.12 -0.04 1.64 1.74 1hcwA13 LEU 17 HB3 0.06 0.04 0.07 -0.04 1.64 1.77 1hcwA13 LEU 17 HG 0.05 -0.04 0.02 -0.04 1.64 1.63 1hcwA13 LEU 17 HD13 0.00 -0.05 0.04 -0.04 0.93 0.89 1hcwA13 LEU 17 HD23 0.15 -0.00 -0.03 -0.04 0.89 0.97 1hcwA13 LEU 18 H -0.06 0.41 -0.21 -0.55 8.37 7.97 1hcwA13 LEU 18 HA 0.01 0.26 0.44 -0.75 4.35 4.30 1hcwA13 LEU 18 HB2 -0.03 -0.00 0.09 -0.04 1.64 1.66 1hcwA13 LEU 18 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.50 1hcwA13 LEU 18 HG -0.07 0.06 0.08 -0.04 1.64 1.67 1hcwA13 LEU 18 HD13 -0.03 -0.04 -0.11 -0.04 0.93 0.70 1hcwA13 LEU 18 HD23 0.00 0.00 0.08 -0.04 0.89 0.94 1hcwA13 ARG 19 H -0.02 0.22 -0.15 -0.55 8.46 7.96 1hcwA13 ARG 19 HA -0.02 0.05 0.50 -0.75 4.34 4.11 1hcwA13 ARG 19 HB2 -0.01 0.09 0.10 -0.04 1.90 2.03 1hcwA13 ARG 19 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.71 1hcwA13 ARG 19 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.62 1hcwA13 ARG 19 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 1hcwA13 ARG 19 HD2 -0.01 0.05 0.05 -0.04 3.22 3.26 1hcwA13 ARG 19 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 1hcwA13 LEU 20 H -0.00 0.16 -0.17 -0.55 8.37 7.81 1hcwA13 LEU 20 HA -0.10 0.04 0.62 -0.75 4.35 4.16 1hcwA13 LEU 20 HB2 0.06 0.05 0.09 -0.04 1.64 1.81 1hcwA13 LEU 20 HB3 0.07 -0.02 -0.05 -0.04 1.64 1.60 1hcwA13 LEU 20 HG -0.01 -0.02 -0.02 -0.04 1.64 1.55 1hcwA13 LEU 20 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.89 1hcwA13 LEU 20 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 1hcwA13 HIS 21 H 0.07 0.72 -0.10 -0.55 8.41 8.56 1hcwA13 HIS 21 HA 0.01 0.00 0.68 -0.75 4.63 4.57 1hcwA13 HIS 21 HB2 0.02 0.03 0.06 -0.04 3.26 3.33 1hcwA13 HIS 21 HB3 0.02 -0.02 -0.02 -0.04 3.20 3.13 1hcwA13 HIS 21 HD2 0.01 -0.05 -0.14 -0.04 6.97 6.74 1hcwA13 HIS 21 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1hcwA13 ALA 22 H 0.04 0.07 0.07 -0.55 8.40 8.03 1hcwA13 ALA 22 HA 0.03 0.18 0.65 -0.75 4.34 4.44 1hcwA13 ALA 22 HB3 0.01 0.00 0.07 -0.04 1.41 1.45 1hcwA13 GLY 23 H 0.06 0.06 -0.07 -0.55 8.43 7.93 1hcwA13 GLY 23 HA2 0.05 0.12 0.11 -0.51 4.01 3.78 1hcwA13 GLY 23 HA3 0.04 0.11 0.24 -0.51 4.01 3.88