============================================================================= 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 -4.656 -1.175 3.019 -99.200 -91.000 PHE 7 1.000 -2.258 0.792 -1.159 -99.200 -91.000 HIS 20 0.900 9.923 2.709 -6.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA25 TYR 1 HA 0.07 -0.04 0.17 -0.75 4.56 4.01 1hcwA25 TYR 1 HB2 0.18 -0.04 -0.00 -0.04 3.06 3.16 1hcwA25 TYR 1 HB3 0.30 -0.05 -0.06 -0.04 2.98 3.13 1hcwA25 TYR 1 HD2 0.13 -0.04 -0.12 -0.04 7.15 7.08 1hcwA25 TYR 1 HE2 -0.01 0.00 -0.00 -0.04 6.85 6.79 1hcwA25 THR 2 H 0.17 0.18 0.08 -0.55 8.28 8.16 1hcwA25 THR 2 HA 0.14 0.18 0.34 -0.75 4.39 4.30 1hcwA25 THR 2 HB 0.07 -0.00 -0.08 -0.04 4.32 4.26 1hcwA25 THR 2 HG23 0.04 0.06 0.06 -0.04 1.22 1.34 1hcwA25 VAL 3 H 0.13 0.33 -0.09 -0.55 8.24 8.06 1hcwA25 VAL 3 HA 0.14 0.17 0.57 -0.75 4.13 4.26 1hcwA25 VAL 3 HB 0.19 -0.01 0.08 -0.04 2.12 2.34 1hcwA25 VAL 3 HG13 0.11 0.00 -0.02 -0.04 0.97 1.03 1hcwA25 VAL 3 HG23 0.35 -0.01 -0.09 -0.04 0.95 1.16 1hcwA25 PRO 4 HA 0.01 -0.01 0.46 -0.51 4.44 4.39 1hcwA25 PRO 4 HB2 0.02 0.01 0.10 -0.04 2.28 2.37 1hcwA25 PRO 4 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1hcwA25 PRO 4 HG2 0.02 0.03 0.07 -0.04 2.03 2.12 1hcwA25 PRO 4 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1hcwA25 PRO 4 HD2 0.05 0.10 0.11 -0.04 3.68 3.90 1hcwA25 PRO 4 HD3 0.06 0.12 0.06 -0.04 3.65 3.85 1hcwA25 SER 5 H -0.02 0.12 0.18 -0.55 8.46 8.20 1hcwA25 SER 5 HA -0.03 0.19 0.53 -0.75 4.49 4.43 1hcwA25 SER 5 HB2 -0.04 0.03 0.09 -0.04 3.95 3.99 1hcwA25 SER 5 HB3 -0.02 -0.01 -0.03 -0.04 3.93 3.83 1hcwA25 THR 7 HA 0.16 -0.08 -0.07 -0.75 4.39 3.65 1hcwA25 THR 7 HB 0.03 -0.07 0.11 -0.04 4.32 4.34 1hcwA25 THR 7 HG23 -0.01 -0.03 0.03 -0.04 1.22 1.17 1hcwA25 PHE 8 H 0.42 -0.02 -0.04 -0.55 8.34 8.14 1hcwA25 PHE 8 HA -0.02 0.15 0.43 -0.75 4.62 4.43 1hcwA25 PHE 8 HB2 -0.15 -0.06 0.13 -0.04 3.15 3.03 1hcwA25 PHE 8 HB3 -0.10 -0.17 0.14 -0.04 3.06 2.89 1hcwA25 PHE 8 HD2 -0.28 -0.00 -0.07 -0.04 7.28 6.89 1hcwA25 PHE 8 HE2 -0.17 0.04 -0.10 -0.04 7.38 7.11 1hcwA25 PHE 8 HZ -0.12 0.06 -0.07 -0.04 7.32 7.15 1hcwA25 SER 9 H 0.20 -0.18 0.03 -0.55 8.46 7.97 1hcwA25 SER 9 HA 0.10 0.24 0.63 -0.75 4.49 4.69 1hcwA25 SER 9 HB2 0.07 -0.19 0.14 -0.04 3.95 3.93 1hcwA25 SER 9 HB3 0.06 0.07 0.11 -0.04 3.93 4.12 1hcwA25 ARG 10 H 0.08 0.04 0.04 -0.55 8.46 8.06 1hcwA25 ARG 10 HA 0.10 0.16 0.77 -0.75 4.34 4.61 1hcwA25 ARG 10 HB2 0.04 0.05 0.05 -0.04 1.90 2.00 1hcwA25 ARG 10 HB3 0.05 0.13 -0.30 -0.04 1.80 1.64 1hcwA25 ARG 10 HG2 0.04 -0.07 0.03 -0.04 1.67 1.62 1hcwA25 ARG 10 HG3 0.03 0.02 0.08 -0.04 1.67 1.76 1hcwA25 ARG 10 HD2 0.02 0.03 -0.01 -0.04 3.22 3.21 1hcwA25 ARG 10 HD3 0.03 0.03 -0.04 -0.04 3.22 3.20 1hcwA25 SER 11 H 0.18 0.20 0.09 -0.55 8.46 8.39 1hcwA25 SER 11 HA 0.14 -0.09 0.32 -0.75 4.49 4.11 1hcwA25 SER 11 HB2 0.03 0.09 -0.02 -0.04 3.95 4.01 1hcwA25 SER 11 HB3 0.04 0.04 0.17 -0.04 3.93 4.14 1hcwA25 ASP 12 H 0.01 -0.29 -0.14 -0.55 8.40 7.43 1hcwA25 ASP 12 HA -0.02 0.19 0.58 -0.75 4.63 4.64 1hcwA25 ASP 12 HB2 0.01 0.18 -0.07 -0.04 2.71 2.79 1hcwA25 ASP 12 HB3 0.00 -0.07 -0.01 -0.04 2.70 2.59 1hcwA25 GLU 13 H -0.08 -0.14 0.10 -0.55 8.60 7.94 1hcwA25 GLU 13 HA -0.07 0.18 0.41 -0.75 4.29 4.05 1hcwA25 GLU 13 HB2 -0.17 -0.15 0.20 -0.04 2.09 1.92 1hcwA25 GLU 13 HB3 -0.01 0.16 0.04 -0.04 1.99 2.14 1hcwA25 GLU 13 HG2 0.02 -0.09 0.05 -0.04 2.34 2.28 1hcwA25 GLU 13 HG3 0.10 0.03 0.02 -0.04 2.34 2.45 1hcwA25 LEU 14 H -0.78 0.04 0.05 -0.55 8.37 7.13 1hcwA25 LEU 14 HA -0.58 0.12 0.41 -0.75 4.35 3.55 1hcwA25 LEU 14 HB2 -1.56 -0.00 0.09 -0.04 1.64 0.13 1hcwA25 LEU 14 HB3 -0.51 -0.05 0.04 -0.04 1.64 1.09 1hcwA25 LEU 14 HG -0.21 0.03 -0.10 -0.04 1.64 1.31 1hcwA25 LEU 14 HD13 -0.15 0.02 -0.00 -0.04 0.93 0.76 1hcwA25 LEU 14 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 1hcwA25 ALA 15 H -0.16 -0.00 -0.33 -0.55 8.40 7.36 1hcwA25 ALA 15 HA -0.07 0.10 0.57 -0.75 4.34 4.19 1hcwA25 ALA 15 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.31 1hcwA25 LYS 16 H -0.08 0.27 -0.14 -0.55 8.42 7.91 1hcwA25 LYS 16 HA -0.02 0.04 0.62 -0.75 4.32 4.21 1hcwA25 LYS 16 HB2 -0.03 0.10 0.18 -0.04 1.87 2.08 1hcwA25 LYS 16 HB3 -0.04 0.00 0.28 -0.04 1.79 1.99 1hcwA25 LYS 16 HG2 -0.00 -0.05 0.00 -0.04 1.46 1.37 1hcwA25 LYS 16 HG3 0.00 0.00 -0.08 -0.04 1.46 1.34 1hcwA25 LYS 16 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1hcwA25 LYS 16 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 1hcwA25 LYS 16 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1hcwA25 LYS 16 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1hcwA25 LEU 17 H -0.06 0.60 0.10 -0.55 8.37 8.45 1hcwA25 LEU 17 HA 0.04 0.01 0.42 -0.75 4.35 4.06 1hcwA25 LEU 17 HB2 -0.02 0.00 0.05 -0.04 1.64 1.64 1hcwA25 LEU 17 HB3 0.07 0.07 -0.01 -0.04 1.64 1.73 1hcwA25 LEU 17 HG 0.06 -0.01 -0.00 -0.04 1.64 1.65 1hcwA25 LEU 17 HD13 0.02 -0.05 -0.02 -0.04 0.93 0.83 1hcwA25 LEU 17 HD23 0.15 0.00 -0.05 -0.04 0.89 0.96 1hcwA25 LEU 18 H -0.05 0.43 -0.09 -0.55 8.37 8.12 1hcwA25 LEU 18 HA 0.02 0.25 0.41 -0.75 4.35 4.27 1hcwA25 LEU 18 HB2 -0.03 0.01 0.11 -0.04 1.64 1.68 1hcwA25 LEU 18 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1hcwA25 LEU 18 HG -0.04 -0.01 0.08 -0.04 1.64 1.63 1hcwA25 LEU 18 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 1hcwA25 LEU 18 HD23 0.02 0.01 0.07 -0.04 0.89 0.94 1hcwA25 ARG 19 H -0.02 0.22 -0.22 -0.55 8.46 7.89 1hcwA25 ARG 19 HA -0.02 0.05 0.52 -0.75 4.34 4.13 1hcwA25 ARG 19 HB2 -0.02 0.12 0.09 -0.04 1.90 2.05 1hcwA25 ARG 19 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.70 1hcwA25 ARG 19 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 1hcwA25 ARG 19 HG3 -0.02 0.00 0.03 -0.04 1.67 1.64 1hcwA25 ARG 19 HD2 -0.02 0.06 0.04 -0.04 3.22 3.26 1hcwA25 ARG 19 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.14 1hcwA25 LEU 20 H -0.01 0.25 -0.18 -0.55 8.37 7.89 1hcwA25 LEU 20 HA -0.10 0.03 0.63 -0.75 4.35 4.16 1hcwA25 LEU 20 HB2 0.06 0.08 0.14 -0.04 1.64 1.88 1hcwA25 LEU 20 HB3 0.06 -0.04 -0.04 -0.04 1.64 1.59 1hcwA25 LEU 20 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 1hcwA25 LEU 20 HD13 0.04 0.00 -0.04 -0.04 0.93 0.88 1hcwA25 LEU 20 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1hcwA25 HIS 21 H 0.07 0.73 -0.07 -0.55 8.41 8.59 1hcwA25 HIS 21 HA 0.00 0.01 0.69 -0.75 4.63 4.58 1hcwA25 HIS 21 HB2 0.01 0.02 0.06 -0.04 3.26 3.31 1hcwA25 HIS 21 HB3 0.01 -0.02 -0.03 -0.04 3.20 3.12 1hcwA25 HIS 21 HD2 0.00 -0.04 -0.14 -0.04 6.97 6.75 1hcwA25 HIS 21 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.66 1hcwA25 ALA 22 H 0.03 0.07 0.07 -0.55 8.40 8.03 1hcwA25 ALA 22 HA 0.03 0.17 0.68 -0.75 4.34 4.48 1hcwA25 ALA 22 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 1hcwA25 GLY 23 H 0.05 0.04 -0.06 -0.55 8.43 7.92 1hcwA25 GLY 23 HA2 0.03 0.14 0.18 -0.51 4.01 3.86 1hcwA25 GLY 23 HA3 0.03 0.08 0.18 -0.51 4.01 3.79