============================================================================= 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 -4.118 -1.199 2.628 -99.200 -91.000 PHE 7 1.000 -2.261 0.794 -2.027 -99.200 -91.000 HIS 20 0.900 8.837 3.736 -5.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA11 TYR 1 HA 0.07 -0.02 0.16 -0.75 4.56 4.03 1hcwA11 TYR 1 HB2 0.18 -0.14 -0.08 -0.04 3.06 2.98 1hcwA11 TYR 1 HB3 0.24 0.02 -0.12 -0.04 2.98 3.08 1hcwA11 TYR 1 HD2 0.16 -0.06 -0.18 -0.04 7.15 7.02 1hcwA11 TYR 1 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 1hcwA11 THR 2 H 0.15 0.20 0.07 -0.55 8.28 8.15 1hcwA11 THR 2 HA 0.11 0.18 0.36 -0.75 4.39 4.29 1hcwA11 THR 2 HB 0.05 -0.01 -0.09 -0.04 4.32 4.23 1hcwA11 THR 2 HG23 0.03 0.05 0.04 -0.04 1.22 1.30 1hcwA11 VAL 3 H 0.10 0.32 -0.10 -0.55 8.24 8.02 1hcwA11 VAL 3 HA 0.13 0.17 0.60 -0.75 4.13 4.29 1hcwA11 VAL 3 HB 0.18 -0.01 0.07 -0.04 2.12 2.33 1hcwA11 VAL 3 HG13 0.11 0.00 -0.01 -0.04 0.97 1.02 1hcwA11 VAL 3 HG23 0.34 0.00 -0.11 -0.04 0.95 1.14 1hcwA11 PRO 4 HA 0.01 -0.00 0.50 -0.51 4.44 4.43 1hcwA11 PRO 4 HB2 0.02 0.01 0.10 -0.04 2.28 2.37 1hcwA11 PRO 4 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1hcwA11 PRO 4 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 1hcwA11 PRO 4 HG3 0.02 0.04 0.10 -0.04 2.03 2.14 1hcwA11 PRO 4 HD2 0.04 0.10 0.10 -0.04 3.68 3.89 1hcwA11 PRO 4 HD3 0.05 0.13 0.06 -0.04 3.65 3.85 1hcwA11 SER 5 H -0.02 0.13 0.18 -0.55 8.46 8.20 1hcwA11 SER 5 HA -0.03 0.19 0.52 -0.75 4.49 4.41 1hcwA11 SER 5 HB2 -0.04 0.03 0.09 -0.04 3.95 3.99 1hcwA11 SER 5 HB3 -0.02 -0.01 -0.03 -0.04 3.93 3.82 1hcwA11 THR 7 HA 0.09 -0.04 -0.06 -0.75 4.39 3.63 1hcwA11 THR 7 HB -0.07 -0.08 0.03 -0.04 4.32 4.16 1hcwA11 THR 7 HG23 0.03 0.06 -0.02 -0.04 1.22 1.25 1hcwA11 PHE 8 H 0.29 0.13 -0.09 -0.55 8.34 8.11 1hcwA11 PHE 8 HA -0.02 0.17 0.58 -0.75 4.62 4.59 1hcwA11 PHE 8 HB2 -0.16 -0.02 0.03 -0.04 3.15 2.95 1hcwA11 PHE 8 HB3 -0.10 -0.18 0.08 -0.04 3.06 2.82 1hcwA11 PHE 8 HD2 -0.34 -0.02 -0.12 -0.04 7.28 6.76 1hcwA11 PHE 8 HE2 -0.15 0.01 -0.11 -0.04 7.38 7.08 1hcwA11 PHE 8 HZ -0.11 0.03 -0.11 -0.04 7.32 7.10 1hcwA11 SER 9 H 0.21 -0.12 0.06 -0.55 8.46 8.07 1hcwA11 SER 9 HA 0.10 0.24 0.73 -0.75 4.49 4.81 1hcwA11 SER 9 HB2 0.07 -0.21 0.16 -0.04 3.95 3.93 1hcwA11 SER 9 HB3 0.06 0.04 0.08 -0.04 3.93 4.07 1hcwA11 ARG 10 H 0.13 -0.16 0.10 -0.55 8.46 7.97 1hcwA11 ARG 10 HA 0.11 0.26 0.62 -0.75 4.34 4.58 1hcwA11 ARG 10 HB2 0.04 0.07 0.11 -0.04 1.90 2.08 1hcwA11 ARG 10 HB3 0.06 0.21 -0.19 -0.04 1.80 1.83 1hcwA11 ARG 10 HG2 0.05 -0.11 0.04 -0.04 1.67 1.61 1hcwA11 ARG 10 HG3 0.04 -0.07 0.08 -0.04 1.67 1.68 1hcwA11 ARG 10 HD2 0.02 0.05 0.00 -0.04 3.22 3.26 1hcwA11 ARG 10 HD3 0.03 0.06 -0.02 -0.04 3.22 3.25 1hcwA11 SER 11 H 0.07 -0.04 0.24 -0.55 8.46 8.19 1hcwA11 SER 11 HA 0.17 0.20 0.73 -0.75 4.49 4.83 1hcwA11 SER 11 HB2 0.04 0.05 0.08 -0.04 3.95 4.07 1hcwA11 SER 11 HB3 0.03 0.12 -0.04 -0.04 3.93 4.00 1hcwA11 ASP 12 H 0.03 0.05 0.19 -0.55 8.40 8.12 1hcwA11 ASP 12 HA -0.00 0.16 0.55 -0.75 4.63 4.59 1hcwA11 ASP 12 HB2 0.01 -0.06 0.13 -0.04 2.71 2.75 1hcwA11 ASP 12 HB3 -0.00 0.09 0.04 -0.04 2.70 2.79 1hcwA11 GLU 13 H -0.03 -0.06 -0.30 -0.55 8.60 7.67 1hcwA11 GLU 13 HA -0.11 0.17 0.42 -0.75 4.29 4.01 1hcwA11 GLU 13 HB2 -0.21 -0.09 0.11 -0.04 2.09 1.85 1hcwA11 GLU 13 HB3 -0.28 0.15 0.00 -0.04 1.99 1.82 1hcwA11 GLU 13 HG2 0.01 -0.13 0.03 -0.04 2.34 2.22 1hcwA11 GLU 13 HG3 0.08 -0.05 0.03 -0.04 2.34 2.36 1hcwA11 LEU 14 H -0.44 0.11 -0.01 -0.55 8.37 7.47 1hcwA11 LEU 14 HA -0.52 0.08 0.34 -0.75 4.35 3.49 1hcwA11 LEU 14 HB2 -0.94 -0.02 0.08 -0.04 1.64 0.71 1hcwA11 LEU 14 HB3 -0.12 0.04 0.03 -0.04 1.64 1.55 1hcwA11 LEU 14 HG -0.18 0.00 0.03 -0.04 1.64 1.45 1hcwA11 LEU 14 HD13 -0.38 0.01 -0.03 -0.04 0.93 0.49 1hcwA11 LEU 14 HD23 0.11 0.02 -0.03 -0.04 0.89 0.95 1hcwA11 ALA 15 H -0.07 0.16 -0.20 -0.55 8.40 7.74 1hcwA11 ALA 15 HA -0.04 0.08 0.59 -0.75 4.34 4.22 1hcwA11 ALA 15 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 1hcwA11 LYS 16 H -0.08 0.24 -0.23 -0.55 8.42 7.79 1hcwA11 LYS 16 HA -0.04 0.03 0.64 -0.75 4.32 4.20 1hcwA11 LYS 16 HB2 -0.04 0.05 0.21 -0.04 1.87 2.05 1hcwA11 LYS 16 HB3 -0.07 0.08 0.36 -0.04 1.79 2.11 1hcwA11 LYS 16 HG2 -0.03 -0.00 -0.06 -0.04 1.46 1.33 1hcwA11 LYS 16 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.42 1hcwA11 LYS 16 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.64 1hcwA11 LYS 16 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.57 1hcwA11 LYS 16 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1hcwA11 LYS 16 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1hcwA11 LEU 17 H -0.14 0.56 0.12 -0.55 8.37 8.36 1hcwA11 LEU 17 HA -0.01 -0.01 0.42 -0.75 4.35 3.99 1hcwA11 LEU 17 HB2 -0.23 0.00 0.05 -0.04 1.64 1.42 1hcwA11 LEU 17 HB3 -0.04 0.06 0.01 -0.04 1.64 1.63 1hcwA11 LEU 17 HG -0.01 -0.02 0.00 -0.04 1.64 1.57 1hcwA11 LEU 17 HD13 -0.15 -0.05 -0.04 -0.04 0.93 0.65 1hcwA11 LEU 17 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 1hcwA11 LEU 18 H -0.08 0.49 -0.11 -0.55 8.37 8.13 1hcwA11 LEU 18 HA -0.01 0.23 0.38 -0.75 4.35 4.19 1hcwA11 LEU 18 HB2 -0.04 0.01 0.11 -0.04 1.64 1.68 1hcwA11 LEU 18 HB3 -0.02 -0.06 -0.02 -0.04 1.64 1.51 1hcwA11 LEU 18 HG -0.07 0.04 0.10 -0.04 1.64 1.67 1hcwA11 LEU 18 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1hcwA11 LEU 18 HD23 -0.00 -0.00 0.05 -0.04 0.89 0.90 1hcwA11 ARG 19 H -0.03 0.22 -0.22 -0.55 8.46 7.87 1hcwA11 ARG 19 HA -0.03 0.05 0.53 -0.75 4.34 4.14 1hcwA11 ARG 19 HB2 -0.02 0.12 0.10 -0.04 1.90 2.05 1hcwA11 ARG 19 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.70 1hcwA11 ARG 19 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 1hcwA11 ARG 19 HG3 -0.02 0.00 0.02 -0.04 1.67 1.63 1hcwA11 ARG 19 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.15 1hcwA11 ARG 19 HD3 -0.02 0.04 0.04 -0.04 3.22 3.25 1hcwA11 LEU 20 H -0.02 0.20 -0.14 -0.55 8.37 7.86 1hcwA11 LEU 20 HA -0.12 0.04 0.65 -0.75 4.35 4.17 1hcwA11 LEU 20 HB2 0.04 0.08 0.15 -0.04 1.64 1.86 1hcwA11 LEU 20 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 1hcwA11 LEU 20 HG -0.02 -0.02 -0.00 -0.04 1.64 1.55 1hcwA11 LEU 20 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.89 1hcwA11 LEU 20 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1hcwA11 HIS 21 H 0.05 0.74 0.02 -0.55 8.41 8.68 1hcwA11 HIS 21 HA -0.00 0.02 0.71 -0.75 4.63 4.60 1hcwA11 HIS 21 HB2 -0.00 0.01 0.04 -0.04 3.26 3.27 1hcwA11 HIS 21 HB3 0.00 -0.03 -0.08 -0.04 3.20 3.06 1hcwA11 HIS 21 HD2 -0.00 -0.04 -0.13 -0.04 6.97 6.76 1hcwA11 HIS 21 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 1hcwA11 ALA 22 H 0.05 0.01 0.11 -0.55 8.40 8.02 1hcwA11 ALA 22 HA 0.03 0.17 0.84 -0.75 4.34 4.62 1hcwA11 ALA 22 HB3 0.01 0.07 0.01 -0.04 1.41 1.46 1hcwA11 GLY 23 H 0.04 0.09 0.06 -0.55 8.43 8.07 1hcwA11 GLY 23 HA2 0.03 0.19 0.45 -0.51 4.01 4.16 1hcwA11 GLY 23 HA3 0.03 0.04 0.18 -0.51 4.01 3.74