============================================================================= 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 -4.673 -1.726 2.287 -99.200 -91.000 PHE 7 1.000 -2.125 0.959 -1.372 -99.200 -91.000 HIS 20 0.900 8.539 3.582 -5.792 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA19 TYR 1 HA 0.06 0.00 0.21 -0.75 4.56 4.08 1hcwA19 TYR 1 HB2 0.12 0.14 -0.11 -0.04 3.06 3.16 1hcwA19 TYR 1 HB3 0.14 -0.23 0.02 -0.04 2.98 2.87 1hcwA19 TYR 1 HD2 0.16 -0.01 -0.48 -0.04 7.15 6.78 1hcwA19 TYR 1 HE2 0.04 -0.10 -0.20 -0.04 6.85 6.55 1hcwA19 THR 2 H 0.15 0.10 0.09 -0.55 8.28 8.07 1hcwA19 THR 2 HA 0.04 -0.00 0.41 -0.75 4.39 4.08 1hcwA19 THR 2 HB 0.06 0.06 0.08 -0.04 4.32 4.48 1hcwA19 THR 2 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 1hcwA19 VAL 3 H -0.01 0.23 -0.02 -0.55 8.24 7.89 1hcwA19 VAL 3 HA 0.10 0.16 0.48 -0.75 4.13 4.12 1hcwA19 VAL 3 HB 0.17 -0.02 0.02 -0.04 2.12 2.26 1hcwA19 VAL 3 HG13 0.12 -0.00 -0.03 -0.04 0.97 1.01 1hcwA19 VAL 3 HG23 0.36 0.01 -0.16 -0.04 0.95 1.11 1hcwA19 PRO 4 HA -0.01 0.08 0.37 -0.51 4.44 4.38 1hcwA19 PRO 4 HB2 0.01 0.03 0.10 -0.04 2.28 2.37 1hcwA19 PRO 4 HB3 -0.01 0.04 0.03 -0.04 2.02 2.05 1hcwA19 PRO 4 HG2 0.01 0.05 0.07 -0.04 2.03 2.12 1hcwA19 PRO 4 HG3 0.00 -0.01 0.08 -0.04 2.03 2.06 1hcwA19 PRO 4 HD2 0.03 0.12 0.13 -0.04 3.68 3.92 1hcwA19 PRO 4 HD3 0.03 0.13 0.10 -0.04 3.65 3.88 1hcwA19 SER 5 H -0.03 0.05 -0.11 -0.55 8.46 7.82 1hcwA19 SER 5 HA -0.06 0.02 0.16 -0.75 4.49 3.85 1hcwA19 SER 5 HB2 -0.05 0.01 0.08 -0.04 3.95 3.95 1hcwA19 SER 5 HB3 -0.03 -0.06 -0.01 -0.04 3.93 3.79 1hcwA19 THR 7 HA 0.06 -0.26 0.29 -0.75 4.39 3.72 1hcwA19 THR 7 HB -0.04 0.05 0.15 -0.04 4.32 4.43 1hcwA19 THR 7 HG23 0.05 0.05 0.01 -0.04 1.22 1.28 1hcwA19 PHE 8 H 0.21 -0.01 -0.05 -0.55 8.34 7.94 1hcwA19 PHE 8 HA -0.06 0.14 0.39 -0.75 4.62 4.33 1hcwA19 PHE 8 HB2 -0.46 -0.03 0.02 -0.04 3.15 2.64 1hcwA19 PHE 8 HB3 -0.16 -0.14 0.05 -0.04 3.06 2.77 1hcwA19 PHE 8 HD2 -0.62 0.01 -0.11 -0.04 7.28 6.51 1hcwA19 PHE 8 HE2 -0.18 0.03 -0.11 -0.04 7.38 7.07 1hcwA19 PHE 8 HZ -0.11 0.03 -0.09 -0.04 7.32 7.11 1hcwA19 SER 9 H 0.20 -0.12 0.00 -0.55 8.46 8.00 1hcwA19 SER 9 HA 0.11 0.23 0.63 -0.75 4.49 4.71 1hcwA19 SER 9 HB2 0.08 0.09 0.04 -0.04 3.95 4.12 1hcwA19 SER 9 HB3 0.08 -0.25 0.21 -0.04 3.93 3.93 1hcwA19 ARG 10 H 0.16 -0.17 0.13 -0.55 8.46 8.03 1hcwA19 ARG 10 HA 0.09 0.28 0.78 -0.75 4.34 4.74 1hcwA19 ARG 10 HB2 0.01 0.10 0.05 -0.04 1.90 2.02 1hcwA19 ARG 10 HB3 0.06 0.12 -0.32 -0.04 1.80 1.61 1hcwA19 ARG 10 HG2 0.05 -0.13 0.08 -0.04 1.67 1.62 1hcwA19 ARG 10 HG3 0.03 -0.02 0.04 -0.04 1.67 1.67 1hcwA19 ARG 10 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1hcwA19 ARG 10 HD3 0.01 0.07 -0.01 -0.04 3.22 3.25 1hcwA19 SER 11 H 0.07 -0.07 0.24 -0.55 8.46 8.16 1hcwA19 SER 11 HA 0.13 0.22 0.70 -0.75 4.49 4.77 1hcwA19 SER 11 HB2 -0.01 0.11 -0.06 -0.04 3.95 3.95 1hcwA19 SER 11 HB3 0.02 -0.01 0.06 -0.04 3.93 3.95 1hcwA19 ASP 12 H 0.04 0.03 0.20 -0.55 8.40 8.13 1hcwA19 ASP 12 HA 0.00 0.17 0.60 -0.75 4.63 4.65 1hcwA19 ASP 12 HB2 0.01 0.01 0.18 -0.04 2.71 2.87 1hcwA19 ASP 12 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 1hcwA19 GLU 13 H 0.01 -0.06 -0.15 -0.55 8.60 7.85 1hcwA19 GLU 13 HA -0.10 0.15 0.31 -0.75 4.29 3.90 1hcwA19 GLU 13 HB2 -0.14 -0.12 0.08 -0.04 2.09 1.87 1hcwA19 GLU 13 HB3 -0.24 0.16 -0.03 -0.04 1.99 1.83 1hcwA19 GLU 13 HG2 0.02 -0.10 0.06 -0.04 2.34 2.28 1hcwA19 GLU 13 HG3 0.07 -0.03 0.02 -0.04 2.34 2.36 1hcwA19 LEU 14 H -0.29 0.09 -0.10 -0.55 8.37 7.52 1hcwA19 LEU 14 HA -0.53 0.11 0.52 -0.75 4.35 3.69 1hcwA19 LEU 14 HB2 -0.67 -0.01 0.04 -0.04 1.64 0.96 1hcwA19 LEU 14 HB3 -0.02 0.04 0.04 -0.04 1.64 1.66 1hcwA19 LEU 14 HG -0.10 -0.01 -0.06 -0.04 1.64 1.43 1hcwA19 LEU 14 HD13 -0.18 0.01 -0.02 -0.04 0.93 0.70 1hcwA19 LEU 14 HD23 0.17 0.02 -0.04 -0.04 0.89 1.00 1hcwA19 ALA 15 H -0.05 0.18 -0.15 -0.55 8.40 7.84 1hcwA19 ALA 15 HA -0.04 0.08 0.58 -0.75 4.34 4.21 1hcwA19 ALA 15 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1hcwA19 LYS 16 H -0.06 0.38 -0.10 -0.55 8.42 8.08 1hcwA19 LYS 16 HA -0.03 0.04 0.61 -0.75 4.32 4.19 1hcwA19 LYS 16 HB2 -0.03 0.01 0.15 -0.04 1.87 1.96 1hcwA19 LYS 16 HB3 -0.06 0.03 0.23 -0.04 1.79 1.95 1hcwA19 LYS 16 HG2 -0.02 -0.06 -0.02 -0.04 1.46 1.32 1hcwA19 LYS 16 HG3 -0.02 0.02 -0.11 -0.04 1.46 1.32 1hcwA19 LYS 16 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1hcwA19 LYS 16 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 1hcwA19 LYS 16 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1hcwA19 LYS 16 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1hcwA19 LEU 17 H -0.12 0.53 -0.00 -0.55 8.37 8.23 1hcwA19 LEU 17 HA -0.01 -0.00 0.40 -0.75 4.35 3.98 1hcwA19 LEU 17 HB2 -0.24 0.02 0.14 -0.04 1.64 1.52 1hcwA19 LEU 17 HB3 -0.04 0.02 0.04 -0.04 1.64 1.62 1hcwA19 LEU 17 HG -0.09 -0.03 0.07 -0.04 1.64 1.55 1hcwA19 LEU 17 HD13 -0.19 -0.04 -0.14 -0.04 0.93 0.52 1hcwA19 LEU 17 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1hcwA19 LEU 18 H -0.07 0.54 0.02 -0.55 8.37 8.31 1hcwA19 LEU 18 HA -0.00 0.24 0.44 -0.75 4.35 4.27 1hcwA19 LEU 18 HB2 -0.03 0.02 0.09 -0.04 1.64 1.68 1hcwA19 LEU 18 HB3 -0.01 -0.04 -0.00 -0.04 1.64 1.55 1hcwA19 LEU 18 HG -0.06 0.02 0.10 -0.04 1.64 1.66 1hcwA19 LEU 18 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1hcwA19 LEU 18 HD23 0.01 -0.00 0.04 -0.04 0.89 0.90 1hcwA19 ARG 19 H -0.02 0.18 -0.31 -0.55 8.46 7.76 1hcwA19 ARG 19 HA -0.02 0.06 0.52 -0.75 4.34 4.14 1hcwA19 ARG 19 HB2 -0.02 0.12 0.08 -0.04 1.90 2.05 1hcwA19 ARG 19 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.70 1hcwA19 ARG 19 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.60 1hcwA19 ARG 19 HG3 -0.02 0.02 0.02 -0.04 1.67 1.65 1hcwA19 ARG 19 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1hcwA19 ARG 19 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1hcwA19 LEU 20 H -0.00 0.21 -0.11 -0.55 8.37 7.92 1hcwA19 LEU 20 HA -0.08 0.05 0.61 -0.75 4.35 4.17 1hcwA19 LEU 20 HB2 0.11 0.06 0.13 -0.04 1.64 1.90 1hcwA19 LEU 20 HB3 0.07 -0.05 -0.01 -0.04 1.64 1.61 1hcwA19 LEU 20 HG -0.00 -0.02 0.00 -0.04 1.64 1.58 1hcwA19 LEU 20 HD13 0.01 -0.03 0.02 -0.04 0.93 0.90 1hcwA19 LEU 20 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 1hcwA19 HIS 21 H 0.07 0.72 0.02 -0.55 8.41 8.69 1hcwA19 HIS 21 HA 0.00 0.06 0.66 -0.75 4.63 4.61 1hcwA19 HIS 21 HB2 0.00 0.00 0.06 -0.04 3.26 3.29 1hcwA19 HIS 21 HB3 0.01 -0.03 -0.07 -0.04 3.20 3.07 1hcwA19 HIS 21 HD2 -0.00 -0.06 -0.16 -0.04 6.97 6.71 1hcwA19 HIS 21 HE1 0.00 -0.03 -0.03 -0.04 7.75 7.65 1hcwA19 ALA 22 H 0.03 0.22 -0.04 -0.55 8.40 8.06 1hcwA19 ALA 22 HA 0.04 0.05 0.64 -0.75 4.34 4.32 1hcwA19 ALA 22 HB3 0.01 0.06 0.07 -0.04 1.41 1.52 1hcwA19 GLY 23 H 0.05 0.18 -0.09 -0.55 8.43 8.03 1hcwA19 GLY 23 HA2 0.03 0.11 0.21 -0.51 4.01 3.85 1hcwA19 GLY 23 HA3 0.04 0.09 0.20 -0.51 4.01 3.83