============================================================================= 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 -4.175 -1.205 2.593 -99.200 -91.000 PHE 7 1.000 -2.355 1.489 -1.622 -99.200 -91.000 HIS 20 0.900 11.243 1.505 -6.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA6 TYR 1 HA 0.07 -0.03 0.15 -0.75 4.56 3.99 1hcwA6 TYR 1 HB2 0.18 -0.11 -0.06 -0.04 3.06 3.03 1hcwA6 TYR 1 HB3 0.30 0.02 -0.08 -0.04 2.98 3.17 1hcwA6 TYR 1 HD2 0.10 -0.01 -0.09 -0.04 7.15 7.11 1hcwA6 TYR 1 HE2 -0.04 -0.01 0.03 -0.04 6.85 6.78 1hcwA6 THR 2 H 0.30 0.21 0.08 -0.55 8.28 8.32 1hcwA6 THR 2 HA 0.15 0.17 0.36 -0.75 4.39 4.31 1hcwA6 THR 2 HB 0.08 -0.04 -0.05 -0.04 4.32 4.27 1hcwA6 THR 2 HG23 0.05 0.05 0.08 -0.04 1.22 1.36 1hcwA6 VAL 3 H 0.13 0.32 -0.03 -0.55 8.24 8.12 1hcwA6 VAL 3 HA 0.14 0.17 0.55 -0.75 4.13 4.23 1hcwA6 VAL 3 HB 0.19 0.03 0.06 -0.04 2.12 2.36 1hcwA6 VAL 3 HG13 0.09 0.01 -0.01 -0.04 0.97 1.02 1hcwA6 VAL 3 HG23 0.22 -0.00 -0.10 -0.04 0.95 1.03 1hcwA6 PRO 4 HA 0.02 0.08 0.37 -0.51 4.44 4.40 1hcwA6 PRO 4 HB2 0.02 0.03 0.10 -0.04 2.28 2.39 1hcwA6 PRO 4 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 1hcwA6 PRO 4 HG2 0.02 0.05 0.06 -0.04 2.03 2.13 1hcwA6 PRO 4 HG3 0.03 -0.01 0.07 -0.04 2.03 2.07 1hcwA6 PRO 4 HD2 0.05 0.12 0.12 -0.04 3.68 3.93 1hcwA6 PRO 4 HD3 0.06 0.11 0.07 -0.04 3.65 3.85 1hcwA6 SER 5 H 0.01 0.04 -0.11 -0.55 8.46 7.85 1hcwA6 SER 5 HA -0.02 0.03 0.15 -0.75 4.49 3.90 1hcwA6 SER 5 HB2 -0.03 0.02 0.08 -0.04 3.95 3.98 1hcwA6 SER 5 HB3 -0.01 -0.06 -0.01 -0.04 3.93 3.80 1hcwA6 THR 7 HA 0.17 -0.13 -0.08 -0.75 4.39 3.59 1hcwA6 THR 7 HB 0.03 -0.10 0.09 -0.04 4.32 4.30 1hcwA6 THR 7 HG23 -0.01 -0.02 0.02 -0.04 1.22 1.17 1hcwA6 PHE 8 H 0.46 -0.06 -0.06 -0.55 8.34 8.13 1hcwA6 PHE 8 HA -0.00 0.17 0.53 -0.75 4.62 4.57 1hcwA6 PHE 8 HB2 -0.06 -0.15 0.19 -0.04 3.15 3.09 1hcwA6 PHE 8 HB3 -0.05 -0.02 0.13 -0.04 3.06 3.08 1hcwA6 PHE 8 HD2 -0.25 -0.03 -0.06 -0.04 7.28 6.91 1hcwA6 PHE 8 HE2 -0.19 0.02 -0.08 -0.04 7.38 7.10 1hcwA6 PHE 8 HZ -0.13 0.05 -0.07 -0.04 7.32 7.13 1hcwA6 SER 9 H 0.26 0.08 0.20 -0.55 8.46 8.46 1hcwA6 SER 9 HA 0.12 0.20 0.52 -0.75 4.49 4.58 1hcwA6 SER 9 HB2 0.09 -0.10 0.03 -0.04 3.95 3.94 1hcwA6 SER 9 HB3 0.07 0.03 0.03 -0.04 3.93 4.01 1hcwA6 ARG 10 H 0.07 0.22 0.09 -0.55 8.46 8.29 1hcwA6 ARG 10 HA 0.02 -0.04 0.28 -0.75 4.34 3.83 1hcwA6 ARG 10 HB2 0.03 0.01 0.18 -0.04 1.90 2.07 1hcwA6 ARG 10 HB3 0.01 0.03 0.16 -0.04 1.80 1.96 1hcwA6 ARG 10 HG2 -0.02 0.05 0.05 -0.04 1.67 1.70 1hcwA6 ARG 10 HG3 -0.00 0.02 0.04 -0.04 1.67 1.69 1hcwA6 ARG 10 HD2 -0.05 -0.00 -0.13 -0.04 3.22 3.00 1hcwA6 ARG 10 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.13 1hcwA6 SER 11 H -0.01 0.08 0.07 -0.55 8.46 8.06 1hcwA6 SER 11 HA 0.12 -0.11 0.38 -0.75 4.49 4.13 1hcwA6 SER 11 HB2 -0.04 0.02 0.14 -0.04 3.95 4.03 1hcwA6 SER 11 HB3 -0.17 -0.00 0.08 -0.04 3.93 3.79 1hcwA6 ASP 12 H 0.10 -0.03 0.09 -0.55 8.40 8.01 1hcwA6 ASP 12 HA 0.02 0.14 0.50 -0.75 4.63 4.54 1hcwA6 ASP 12 HB2 0.02 0.16 -0.07 -0.04 2.71 2.78 1hcwA6 ASP 12 HB3 0.03 -0.01 -0.02 -0.04 2.70 2.66 1hcwA6 GLU 13 H 0.05 0.14 0.22 -0.55 8.60 8.46 1hcwA6 GLU 13 HA -0.04 0.13 0.39 -0.75 4.29 4.02 1hcwA6 GLU 13 HB2 -0.05 -0.11 0.27 -0.04 2.09 2.15 1hcwA6 GLU 13 HB3 -0.03 0.11 0.07 -0.04 1.99 2.10 1hcwA6 GLU 13 HG2 0.07 0.05 0.11 -0.04 2.34 2.52 1hcwA6 GLU 13 HG3 0.13 -0.03 0.07 -0.04 2.34 2.46 1hcwA6 LEU 14 H -0.47 0.06 0.07 -0.55 8.37 7.48 1hcwA6 LEU 14 HA -0.58 0.12 0.46 -0.75 4.35 3.60 1hcwA6 LEU 14 HB2 -1.35 -0.03 0.11 -0.04 1.64 0.33 1hcwA6 LEU 14 HB3 -0.24 -0.03 0.05 -0.04 1.64 1.39 1hcwA6 LEU 14 HG -0.23 0.03 -0.04 -0.04 1.64 1.36 1hcwA6 LEU 14 HD13 -0.44 0.02 0.00 -0.04 0.93 0.47 1hcwA6 LEU 14 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 1hcwA6 ALA 15 H -0.06 0.02 -0.28 -0.55 8.40 7.54 1hcwA6 ALA 15 HA -0.05 0.10 0.58 -0.75 4.34 4.21 1hcwA6 ALA 15 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.36 1hcwA6 LYS 16 H -0.05 0.35 -0.08 -0.55 8.42 8.09 1hcwA6 LYS 16 HA -0.01 0.04 0.62 -0.75 4.32 4.21 1hcwA6 LYS 16 HB2 -0.01 0.09 0.13 -0.04 1.87 2.04 1hcwA6 LYS 16 HB3 -0.02 -0.01 0.23 -0.04 1.79 1.94 1hcwA6 LYS 16 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.36 1hcwA6 LYS 16 HG3 0.00 0.01 -0.08 -0.04 1.46 1.35 1hcwA6 LYS 16 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1hcwA6 LYS 16 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 1hcwA6 LYS 16 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1hcwA6 LYS 16 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1hcwA6 LEU 17 H -0.06 0.61 0.11 -0.55 8.37 8.48 1hcwA6 LEU 17 HA 0.03 0.01 0.46 -0.75 4.35 4.09 1hcwA6 LEU 17 HB2 -0.07 0.03 0.12 -0.04 1.64 1.68 1hcwA6 LEU 17 HB3 0.02 0.07 0.02 -0.04 1.64 1.71 1hcwA6 LEU 17 HG 0.03 -0.02 0.02 -0.04 1.64 1.63 1hcwA6 LEU 17 HD13 -0.00 -0.05 0.03 -0.04 0.93 0.86 1hcwA6 LEU 17 HD23 0.09 -0.00 -0.02 -0.04 0.89 0.91 1hcwA6 LEU 18 H -0.07 0.44 -0.02 -0.55 8.37 8.18 1hcwA6 LEU 18 HA 0.00 0.25 0.45 -0.75 4.35 4.29 1hcwA6 LEU 18 HB2 -0.05 0.14 0.15 -0.04 1.64 1.83 1hcwA6 LEU 18 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.54 1hcwA6 LEU 18 HG -0.01 0.12 0.09 -0.04 1.64 1.79 1hcwA6 LEU 18 HD13 -0.10 -0.04 0.06 -0.04 0.93 0.81 1hcwA6 LEU 18 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.81 1hcwA6 ARG 19 H -0.02 0.24 -0.32 -0.55 8.46 7.80 1hcwA6 ARG 19 HA -0.02 0.06 0.64 -0.75 4.34 4.26 1hcwA6 ARG 19 HB2 -0.02 -0.07 0.06 -0.04 1.90 1.83 1hcwA6 ARG 19 HB3 -0.02 -0.03 0.09 -0.04 1.80 1.80 1hcwA6 ARG 19 HG2 -0.02 -0.06 0.08 -0.04 1.67 1.63 1hcwA6 ARG 19 HG3 -0.02 0.21 0.18 -0.04 1.67 2.00 1hcwA6 ARG 19 HD2 -0.02 0.04 -0.22 -0.04 3.22 2.98 1hcwA6 ARG 19 HD3 -0.02 -0.08 -0.07 -0.04 3.22 3.02 1hcwA6 LEU 20 H -0.01 0.32 -0.12 -0.55 8.37 8.01 1hcwA6 LEU 20 HA -0.11 0.03 0.65 -0.75 4.35 4.17 1hcwA6 LEU 20 HB2 0.05 0.10 0.17 -0.04 1.64 1.92 1hcwA6 LEU 20 HB3 0.05 -0.05 -0.02 -0.04 1.64 1.58 1hcwA6 LEU 20 HG -0.01 -0.01 0.02 -0.04 1.64 1.59 1hcwA6 LEU 20 HD13 0.04 0.00 -0.02 -0.04 0.93 0.90 1hcwA6 LEU 20 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1hcwA6 HIS 21 H 0.06 0.75 -0.04 -0.55 8.41 8.63 1hcwA6 HIS 21 HA -0.00 -0.00 0.69 -0.75 4.63 4.56 1hcwA6 HIS 21 HB2 -0.00 0.02 0.07 -0.04 3.26 3.32 1hcwA6 HIS 21 HB3 0.00 0.02 -0.02 -0.04 3.20 3.16 1hcwA6 HIS 21 HD2 -0.00 -0.03 -0.13 -0.04 6.97 6.77 1hcwA6 HIS 21 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.65 1hcwA6 ALA 22 H 0.03 0.06 0.06 -0.55 8.40 8.00 1hcwA6 ALA 22 HA 0.02 0.15 0.68 -0.75 4.34 4.43 1hcwA6 ALA 22 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 1hcwA6 GLY 23 H 0.04 0.00 -0.05 -0.55 8.43 7.88 1hcwA6 GLY 23 HA2 0.02 0.17 0.42 -0.51 4.01 4.11 1hcwA6 GLY 23 HA3 0.03 0.02 0.15 -0.51 4.01 3.69