============================================================================= 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 -4.711 -1.619 2.279 -99.200 -91.000 PHE 7 1.000 -2.463 1.697 -0.918 -99.200 -91.000 HIS 20 0.900 10.642 2.204 -5.867 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA2 TYR 1 HA 0.07 -0.10 0.19 -0.75 4.56 3.98 1hcwA2 TYR 1 HB2 0.14 0.20 -0.06 -0.04 3.06 3.29 1hcwA2 TYR 1 HB3 0.22 -0.13 -0.12 -0.04 2.98 2.91 1hcwA2 TYR 1 HD2 0.17 0.09 -0.27 -0.04 7.15 7.09 1hcwA2 TYR 1 HE2 0.00 -0.11 0.01 -0.04 6.85 6.71 1hcwA2 THR 2 H 0.23 0.18 0.08 -0.55 8.28 8.22 1hcwA2 THR 2 HA 0.10 0.19 0.45 -0.75 4.39 4.37 1hcwA2 THR 2 HB 0.06 -0.01 -0.05 -0.04 4.32 4.27 1hcwA2 THR 2 HG23 0.03 0.05 0.06 -0.04 1.22 1.32 1hcwA2 VAL 3 H 0.04 0.35 -0.09 -0.55 8.24 7.99 1hcwA2 VAL 3 HA 0.11 0.13 0.49 -0.75 4.13 4.11 1hcwA2 VAL 3 HB 0.24 -0.02 0.07 -0.04 2.12 2.36 1hcwA2 VAL 3 HG13 0.13 -0.00 -0.02 -0.04 0.97 1.03 1hcwA2 VAL 3 HG23 0.38 -0.02 -0.08 -0.04 0.95 1.19 1hcwA2 PRO 4 HA -0.03 0.01 0.48 -0.51 4.44 4.40 1hcwA2 PRO 4 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 1hcwA2 PRO 4 HB3 -0.01 0.05 0.00 -0.04 2.02 2.02 1hcwA2 PRO 4 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 1hcwA2 PRO 4 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 1hcwA2 PRO 4 HD2 0.03 0.10 0.11 -0.04 3.68 3.89 1hcwA2 PRO 4 HD3 0.04 0.12 0.10 -0.04 3.65 3.86 1hcwA2 SER 5 H -0.06 0.11 0.12 -0.55 8.46 8.09 1hcwA2 SER 5 HA -0.06 0.21 0.60 -0.75 4.49 4.49 1hcwA2 SER 5 HB2 -0.05 0.04 0.09 -0.04 3.95 3.99 1hcwA2 SER 5 HB3 -0.04 -0.02 0.04 -0.04 3.93 3.87 1hcwA2 THR 7 HA 0.14 -0.03 -0.08 -0.75 4.39 3.66 1hcwA2 THR 7 HB -0.01 -0.09 0.11 -0.04 4.32 4.29 1hcwA2 THR 7 HG23 0.06 0.05 0.04 -0.04 1.22 1.33 1hcwA2 PHE 8 H 0.34 -0.08 -0.06 -0.55 8.34 7.98 1hcwA2 PHE 8 HA -0.05 0.16 0.41 -0.75 4.62 4.38 1hcwA2 PHE 8 HB2 -0.38 -0.31 0.12 -0.04 3.15 2.54 1hcwA2 PHE 8 HB3 -0.15 0.02 0.02 -0.04 3.06 2.90 1hcwA2 PHE 8 HD2 -0.42 -0.00 -0.05 -0.04 7.28 6.76 1hcwA2 PHE 8 HE2 -0.14 0.01 -0.07 -0.04 7.38 7.14 1hcwA2 PHE 8 HZ -0.10 0.01 -0.05 -0.04 7.32 7.15 1hcwA2 SER 9 H 0.15 -0.16 -0.01 -0.55 8.46 7.90 1hcwA2 SER 9 HA 0.12 0.24 0.55 -0.75 4.49 4.64 1hcwA2 SER 9 HB2 0.07 -0.22 0.15 -0.04 3.95 3.91 1hcwA2 SER 9 HB3 0.07 0.06 0.13 -0.04 3.93 4.15 1hcwA2 ARG 10 H 0.13 0.02 0.08 -0.55 8.46 8.14 1hcwA2 ARG 10 HA 0.14 0.08 0.65 -0.75 4.34 4.46 1hcwA2 ARG 10 HB2 0.01 0.03 0.05 -0.04 1.90 1.95 1hcwA2 ARG 10 HB3 0.07 0.26 -0.15 -0.04 1.80 1.94 1hcwA2 ARG 10 HG2 0.05 -0.07 -0.06 -0.04 1.67 1.55 1hcwA2 ARG 10 HG3 0.03 -0.01 0.02 -0.04 1.67 1.68 1hcwA2 ARG 10 HD2 0.01 0.01 -0.03 -0.04 3.22 3.18 1hcwA2 ARG 10 HD3 0.03 0.06 -0.05 -0.04 3.22 3.22 1hcwA2 SER 11 H 0.13 0.19 0.12 -0.55 8.46 8.35 1hcwA2 SER 11 HA 0.10 -0.06 0.33 -0.75 4.49 4.11 1hcwA2 SER 11 HB2 0.00 0.05 0.17 -0.04 3.95 4.13 1hcwA2 SER 11 HB3 -0.04 0.03 0.10 -0.04 3.93 3.97 1hcwA2 ASP 12 H 0.07 -0.30 -0.16 -0.55 8.40 7.46 1hcwA2 ASP 12 HA 0.01 0.17 0.51 -0.75 4.63 4.56 1hcwA2 ASP 12 HB2 0.02 0.19 -0.07 -0.04 2.71 2.80 1hcwA2 ASP 12 HB3 0.02 -0.06 0.02 -0.04 2.70 2.63 1hcwA2 GLU 13 H 0.01 -0.03 0.07 -0.55 8.60 8.11 1hcwA2 GLU 13 HA -0.07 0.16 0.50 -0.75 4.29 4.13 1hcwA2 GLU 13 HB2 -0.01 0.12 0.11 -0.04 2.09 2.27 1hcwA2 GLU 13 HB3 -0.04 -0.21 0.17 -0.04 1.99 1.87 1hcwA2 GLU 13 HG2 0.03 0.02 -0.05 -0.04 2.34 2.30 1hcwA2 GLU 13 HG3 -0.17 0.03 -0.10 -0.04 2.34 2.06 1hcwA2 LEU 14 H -0.32 -0.00 -0.00 -0.55 8.37 7.51 1hcwA2 LEU 14 HA -0.57 0.14 0.55 -0.75 4.35 3.72 1hcwA2 LEU 14 HB2 -0.89 -0.01 0.09 -0.04 1.64 0.80 1hcwA2 LEU 14 HB3 -0.10 -0.05 0.06 -0.04 1.64 1.51 1hcwA2 LEU 14 HG -0.17 0.03 -0.10 -0.04 1.64 1.36 1hcwA2 LEU 14 HD13 -0.41 0.02 0.00 -0.04 0.93 0.50 1hcwA2 LEU 14 HD23 0.12 0.02 -0.03 -0.04 0.89 0.95 1hcwA2 ALA 15 H -0.06 0.02 -0.23 -0.55 8.40 7.58 1hcwA2 ALA 15 HA -0.05 0.09 0.53 -0.75 4.34 4.16 1hcwA2 ALA 15 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 1hcwA2 LYS 16 H -0.06 0.29 -0.16 -0.55 8.42 7.93 1hcwA2 LYS 16 HA -0.02 0.06 0.59 -0.75 4.32 4.20 1hcwA2 LYS 16 HB2 -0.02 0.10 0.11 -0.04 1.87 2.02 1hcwA2 LYS 16 HB3 -0.04 -0.03 0.22 -0.04 1.79 1.89 1hcwA2 LYS 16 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.35 1hcwA2 LYS 16 HG3 -0.01 0.00 0.03 -0.04 1.46 1.44 1hcwA2 LYS 16 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1hcwA2 LYS 16 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.54 1hcwA2 LYS 16 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1hcwA2 LYS 16 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1hcwA2 LEU 17 H -0.08 0.57 0.07 -0.55 8.37 8.38 1hcwA2 LEU 17 HA 0.02 0.04 0.51 -0.75 4.35 4.17 1hcwA2 LEU 17 HB2 -0.11 0.01 0.18 -0.04 1.64 1.68 1hcwA2 LEU 17 HB3 0.01 0.03 0.04 -0.04 1.64 1.68 1hcwA2 LEU 17 HG -0.02 -0.05 0.05 -0.04 1.64 1.59 1hcwA2 LEU 17 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.85 1hcwA2 LEU 17 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 1hcwA2 LEU 18 H -0.07 0.51 0.05 -0.55 8.37 8.32 1hcwA2 LEU 18 HA 0.01 0.28 0.52 -0.75 4.35 4.40 1hcwA2 LEU 18 HB2 -0.04 0.06 0.10 -0.04 1.64 1.71 1hcwA2 LEU 18 HB3 -0.01 -0.03 0.00 -0.04 1.64 1.56 1hcwA2 LEU 18 HG -0.00 0.04 0.06 -0.04 1.64 1.70 1hcwA2 LEU 18 HD13 -0.09 -0.04 0.05 -0.04 0.93 0.81 1hcwA2 LEU 18 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.81 1hcwA2 ARG 19 H -0.03 0.26 -0.29 -0.55 8.46 7.85 1hcwA2 ARG 19 HA -0.02 0.04 0.56 -0.75 4.34 4.17 1hcwA2 ARG 19 HB2 -0.02 0.17 0.16 -0.04 1.90 2.17 1hcwA2 ARG 19 HB3 -0.02 -0.06 0.01 -0.04 1.80 1.68 1hcwA2 ARG 19 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.58 1hcwA2 ARG 19 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.65 1hcwA2 ARG 19 HD2 -0.02 0.05 -0.02 -0.04 3.22 3.19 1hcwA2 ARG 19 HD3 -0.02 -0.04 0.00 -0.04 3.22 3.12 1hcwA2 LEU 20 H -0.02 0.35 -0.15 -0.55 8.37 8.01 1hcwA2 LEU 20 HA -0.11 0.03 0.65 -0.75 4.35 4.17 1hcwA2 LEU 20 HB2 0.05 0.10 0.20 -0.04 1.64 1.95 1hcwA2 LEU 20 HB3 0.04 -0.06 -0.02 -0.04 1.64 1.56 1hcwA2 LEU 20 HG -0.02 -0.01 0.03 -0.04 1.64 1.60 1hcwA2 LEU 20 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1hcwA2 LEU 20 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 1hcwA2 HIS 21 H 0.06 0.69 0.02 -0.55 8.41 8.63 1hcwA2 HIS 21 HA -0.00 0.08 0.67 -0.75 4.63 4.62 1hcwA2 HIS 21 HB2 -0.00 -0.00 0.07 -0.04 3.26 3.29 1hcwA2 HIS 21 HB3 0.00 -0.03 -0.06 -0.04 3.20 3.07 1hcwA2 HIS 21 HD2 -0.00 -0.04 -0.12 -0.04 6.97 6.76 1hcwA2 HIS 21 HE1 -0.00 -0.04 -0.02 -0.04 7.75 7.64 1hcwA2 ALA 22 H 0.05 0.23 -0.03 -0.55 8.40 8.10 1hcwA2 ALA 22 HA 0.04 0.03 0.68 -0.75 4.34 4.34 1hcwA2 ALA 22 HB3 0.01 0.06 0.07 -0.04 1.41 1.51 1hcwA2 GLY 23 H 0.04 0.12 -0.08 -0.55 8.43 7.97 1hcwA2 GLY 23 HA2 0.03 0.04 0.15 -0.51 4.01 3.72 1hcwA2 GLY 23 HA3 0.03 0.17 0.38 -0.51 4.01 4.07