============================================================================= 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 -5.091 -2.198 1.752 -99.200 -91.000 PHE 7 1.000 -2.030 0.741 -1.034 -99.200 -91.000 HIS 20 0.900 9.226 3.456 -5.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA32 TYR 1 HA 0.04 -0.05 0.20 -0.75 4.56 4.00 1hcwA32 TYR 1 HB2 0.07 0.05 -0.03 -0.04 3.06 3.11 1hcwA32 TYR 1 HB3 0.05 0.00 0.05 -0.04 2.98 3.05 1hcwA32 TYR 1 HD2 0.13 0.26 -0.10 -0.04 7.15 7.40 1hcwA32 TYR 1 HE2 -0.00 -0.10 -0.14 -0.04 6.85 6.57 1hcwA32 THR 2 H 0.08 0.06 0.08 -0.55 8.28 7.96 1hcwA32 THR 2 HA -0.07 0.15 0.32 -0.75 4.39 4.04 1hcwA32 THR 2 HB -0.01 0.06 -0.11 -0.04 4.32 4.22 1hcwA32 THR 2 HG23 -0.03 0.01 0.01 -0.04 1.22 1.17 1hcwA32 VAL 3 H -0.11 0.29 0.07 -0.55 8.24 7.94 1hcwA32 VAL 3 HA 0.05 0.16 0.66 -0.75 4.13 4.24 1hcwA32 VAL 3 HB 0.09 -0.02 0.13 -0.04 2.12 2.28 1hcwA32 VAL 3 HG13 0.10 -0.01 -0.01 -0.04 0.97 1.01 1hcwA32 VAL 3 HG23 0.30 0.02 -0.09 -0.04 0.95 1.14 1hcwA32 PRO 4 HA -0.04 0.01 0.53 -0.51 4.44 4.42 1hcwA32 PRO 4 HB2 -0.01 0.02 0.10 -0.04 2.28 2.34 1hcwA32 PRO 4 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 1hcwA32 PRO 4 HG2 0.00 0.03 0.07 -0.04 2.03 2.08 1hcwA32 PRO 4 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 1hcwA32 PRO 4 HD2 0.01 0.10 0.10 -0.04 3.68 3.86 1hcwA32 PRO 4 HD3 0.01 0.15 0.06 -0.04 3.65 3.83 1hcwA32 SER 5 H -0.08 0.14 0.16 -0.55 8.46 8.12 1hcwA32 SER 5 HA -0.09 0.19 0.52 -0.75 4.49 4.35 1hcwA32 SER 5 HB2 -0.08 0.03 0.07 -0.04 3.95 3.94 1hcwA32 SER 5 HB3 -0.06 -0.01 -0.03 -0.04 3.93 3.79 1hcwA32 THR 7 HA -0.19 0.11 -0.18 -0.75 4.39 3.37 1hcwA32 THR 7 HB -0.08 -0.11 -0.05 -0.04 4.32 4.03 1hcwA32 THR 7 HG23 -0.06 -0.01 0.00 -0.04 1.22 1.11 1hcwA32 PHE 8 H -0.48 0.11 0.02 -0.55 8.34 7.44 1hcwA32 PHE 8 HA -0.15 0.12 0.34 -0.75 4.62 4.18 1hcwA32 PHE 8 HB2 -0.43 -0.24 0.16 -0.04 3.15 2.60 1hcwA32 PHE 8 HB3 -0.10 -0.05 0.06 -0.04 3.06 2.92 1hcwA32 PHE 8 HD2 -0.63 0.07 0.01 -0.04 7.28 6.69 1hcwA32 PHE 8 HE2 -0.06 0.03 -0.03 -0.04 7.38 7.28 1hcwA32 PHE 8 HZ -0.02 0.05 -0.02 -0.04 7.32 7.28 1hcwA32 SER 9 H 0.32 -0.15 -0.04 -0.55 8.46 8.04 1hcwA32 SER 9 HA 0.12 0.21 0.53 -0.75 4.49 4.60 1hcwA32 SER 9 HB2 0.11 -0.19 0.11 -0.04 3.95 3.94 1hcwA32 SER 9 HB3 0.08 0.04 0.10 -0.04 3.93 4.12 1hcwA32 ARG 10 H 0.16 0.03 0.03 -0.55 8.46 8.13 1hcwA32 ARG 10 HA 0.01 0.18 0.72 -0.75 4.34 4.50 1hcwA32 ARG 10 HB2 0.01 0.05 0.08 -0.04 1.90 2.00 1hcwA32 ARG 10 HB3 0.07 0.14 -0.30 -0.04 1.80 1.67 1hcwA32 ARG 10 HG2 0.04 -0.06 0.06 -0.04 1.67 1.66 1hcwA32 ARG 10 HG3 0.00 -0.02 0.15 -0.04 1.67 1.76 1hcwA32 ARG 10 HD2 0.01 0.03 0.01 -0.04 3.22 3.22 1hcwA32 ARG 10 HD3 0.03 0.04 -0.03 -0.04 3.22 3.22 1hcwA32 SER 11 H -0.64 0.24 0.06 -0.55 8.46 7.58 1hcwA32 SER 11 HA -0.41 0.03 0.40 -0.75 4.49 3.76 1hcwA32 SER 11 HB2 -0.23 0.03 -0.01 -0.04 3.95 3.70 1hcwA32 SER 11 HB3 -0.12 0.12 0.08 -0.04 3.93 3.98 1hcwA32 ASP 12 H -0.03 0.58 -0.04 -0.55 8.40 8.37 1hcwA32 ASP 12 HA -0.03 0.10 0.48 -0.75 4.63 4.43 1hcwA32 ASP 12 HB2 -0.01 0.10 0.16 -0.04 2.71 2.92 1hcwA32 ASP 12 HB3 0.01 -0.05 0.01 -0.04 2.70 2.64 1hcwA32 GLU 13 H 0.04 -0.05 -0.37 -0.55 8.60 7.68 1hcwA32 GLU 13 HA -0.03 0.16 0.48 -0.75 4.29 4.14 1hcwA32 GLU 13 HB2 -0.01 -0.13 0.10 -0.04 2.09 2.01 1hcwA32 GLU 13 HB3 -0.03 0.13 0.00 -0.04 1.99 2.06 1hcwA32 GLU 13 HG2 0.07 -0.11 -0.03 -0.04 2.34 2.23 1hcwA32 GLU 13 HG3 0.12 0.05 -0.09 -0.04 2.34 2.38 1hcwA32 LEU 14 H -0.28 0.05 0.00 -0.55 8.37 7.60 1hcwA32 LEU 14 HA -0.49 0.08 0.43 -0.75 4.35 3.62 1hcwA32 LEU 14 HB2 -0.67 0.01 0.12 -0.04 1.64 1.05 1hcwA32 LEU 14 HB3 -0.06 -0.00 0.11 -0.04 1.64 1.65 1hcwA32 LEU 14 HG -0.04 0.02 -0.11 -0.04 1.64 1.46 1hcwA32 LEU 14 HD13 0.11 0.02 0.02 -0.04 0.93 1.04 1hcwA32 LEU 14 HD23 0.17 0.01 -0.01 -0.04 0.89 1.02 1hcwA32 ALA 15 H -0.08 0.23 -0.18 -0.55 8.40 7.82 1hcwA32 ALA 15 HA -0.04 0.07 0.59 -0.75 4.34 4.22 1hcwA32 ALA 15 HB3 -0.04 0.02 0.04 -0.04 1.41 1.38 1hcwA32 LYS 16 H -0.05 0.24 -0.23 -0.55 8.42 7.82 1hcwA32 LYS 16 HA -0.01 0.02 0.63 -0.75 4.32 4.21 1hcwA32 LYS 16 HB2 -0.01 0.10 0.21 -0.04 1.87 2.12 1hcwA32 LYS 16 HB3 -0.02 0.04 0.34 -0.04 1.79 2.11 1hcwA32 LYS 16 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 1hcwA32 LYS 16 HG3 0.00 -0.03 0.05 -0.04 1.46 1.45 1hcwA32 LYS 16 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.62 1hcwA32 LYS 16 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1hcwA32 LYS 16 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1hcwA32 LYS 16 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1hcwA32 LEU 17 H -0.04 0.61 0.12 -0.55 8.37 8.50 1hcwA32 LEU 17 HA 0.05 -0.01 0.41 -0.75 4.35 4.05 1hcwA32 LEU 17 HB2 -0.02 0.02 0.04 -0.04 1.64 1.64 1hcwA32 LEU 17 HB3 0.10 0.05 0.00 -0.04 1.64 1.75 1hcwA32 LEU 17 HG 0.07 -0.02 0.00 -0.04 1.64 1.65 1hcwA32 LEU 17 HD13 0.01 -0.05 -0.04 -0.04 0.93 0.81 1hcwA32 LEU 17 HD23 0.20 0.00 -0.04 -0.04 0.89 1.00 1hcwA32 LEU 18 H -0.02 0.49 -0.10 -0.55 8.37 8.19 1hcwA32 LEU 18 HA 0.04 0.23 0.38 -0.75 4.35 4.25 1hcwA32 LEU 18 HB2 -0.01 0.01 0.11 -0.04 1.64 1.72 1hcwA32 LEU 18 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.56 1hcwA32 LEU 18 HG 0.01 0.01 0.10 -0.04 1.64 1.72 1hcwA32 LEU 18 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 1hcwA32 LEU 18 HD23 0.05 0.01 0.07 -0.04 0.89 0.98 1hcwA32 ARG 19 H -0.00 0.22 -0.21 -0.55 8.46 7.92 1hcwA32 ARG 19 HA -0.01 0.05 0.53 -0.75 4.34 4.15 1hcwA32 ARG 19 HB2 -0.01 0.12 0.09 -0.04 1.90 2.06 1hcwA32 ARG 19 HB3 -0.01 -0.03 -0.00 -0.04 1.80 1.71 1hcwA32 ARG 19 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.61 1hcwA32 ARG 19 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 1hcwA32 ARG 19 HD2 -0.01 0.06 0.04 -0.04 3.22 3.27 1hcwA32 ARG 19 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 1hcwA32 LEU 20 H 0.01 0.23 -0.17 -0.55 8.37 7.89 1hcwA32 LEU 20 HA -0.09 0.03 0.63 -0.75 4.35 4.16 1hcwA32 LEU 20 HB2 0.07 0.09 0.14 -0.04 1.64 1.90 1hcwA32 LEU 20 HB3 0.07 -0.05 -0.03 -0.04 1.64 1.59 1hcwA32 LEU 20 HG -0.00 -0.01 0.00 -0.04 1.64 1.59 1hcwA32 LEU 20 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.90 1hcwA32 LEU 20 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1hcwA32 HIS 21 H 0.09 0.73 -0.06 -0.55 8.41 8.62 1hcwA32 HIS 21 HA 0.01 0.00 0.69 -0.75 4.63 4.58 1hcwA32 HIS 21 HB2 0.03 0.04 0.05 -0.04 3.26 3.34 1hcwA32 HIS 21 HB3 0.02 -0.06 -0.03 -0.04 3.20 3.09 1hcwA32 HIS 21 HD2 0.02 -0.03 -0.14 -0.04 6.97 6.78 1hcwA32 HIS 21 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 1hcwA32 ALA 22 H 0.05 0.07 0.07 -0.55 8.40 8.04 1hcwA32 ALA 22 HA 0.05 0.19 0.68 -0.75 4.34 4.50 1hcwA32 ALA 22 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1hcwA32 GLY 23 H 0.06 0.01 -0.05 -0.55 8.43 7.91 1hcwA32 GLY 23 HA2 0.04 0.03 0.12 -0.51 4.01 3.69 1hcwA32 GLY 23 HA3 0.04 0.20 0.38 -0.51 4.01 4.13