============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 9 1.000 10.829 3.014 -2.790 -99.200 -91.000 TRP 21 1.040 -1.353 -2.148 -10.195 -99.200 -91.000 TRP6 21 1.020 -2.749 -1.082 -8.566 -99.200 -91.000 HIS 22 0.900 -2.753 -8.546 -6.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ghkA4 ALA 1 HA 0.01 0.02 0.01 -0.75 4.34 3.62 1ghkA4 ALA 1 HB3 0.01 -0.02 -0.04 -0.04 1.41 1.32 1ghkA4 ILE 2 H 0.02 0.16 -0.05 -0.55 8.25 7.83 1ghkA4 ILE 2 HA 0.01 0.22 0.90 -0.75 4.18 4.56 1ghkA4 ILE 2 HB 0.03 -0.10 0.13 -0.04 1.89 1.91 1ghkA4 ILE 2 HG12 0.02 0.02 -0.20 -0.04 1.49 1.28 1ghkA4 ILE 2 HG13 0.02 -0.03 -0.16 -0.04 1.21 0.99 1ghkA4 ILE 2 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 1ghkA4 ILE 2 HD13 0.01 0.07 -0.29 -0.04 0.88 0.63 1ghkA4 ASP 3 H 0.01 0.25 0.01 -0.55 8.40 8.13 1ghkA4 ASP 3 HA 0.03 -0.03 0.53 -0.75 4.63 4.40 1ghkA4 ASP 3 HB2 0.01 0.02 0.06 -0.04 2.71 2.77 1ghkA4 ASP 3 HB3 0.01 0.01 0.13 -0.04 2.70 2.81 1ghkA4 ILE 4 H 0.05 0.40 0.37 -0.55 8.25 8.52 1ghkA4 ILE 4 HA 0.04 0.17 0.80 -0.75 4.18 4.43 1ghkA4 ILE 4 HB 0.13 0.05 0.08 -0.04 1.89 2.11 1ghkA4 ILE 4 HG12 0.06 0.01 -0.12 -0.04 1.49 1.40 1ghkA4 ILE 4 HG13 0.06 0.12 -0.29 -0.04 1.21 1.07 1ghkA4 ILE 4 HG23 0.10 -0.02 -0.15 -0.04 0.93 0.82 1ghkA4 ILE 4 HD13 0.16 -0.03 -0.24 -0.04 0.88 0.73 1ghkA4 LYS 5 H 0.01 0.30 0.06 -0.55 8.42 8.24 1ghkA4 LYS 5 HA 0.03 0.07 0.90 -0.75 4.32 4.57 1ghkA4 LYS 5 HB2 0.00 -0.03 -0.15 -0.04 1.87 1.66 1ghkA4 LYS 5 HB3 -0.02 0.10 -0.13 -0.04 1.79 1.69 1ghkA4 LYS 5 HG2 -0.00 -0.10 -0.68 -0.04 1.46 0.64 1ghkA4 LYS 5 HG3 0.02 -0.07 -0.20 -0.04 1.46 1.16 1ghkA4 LYS 5 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 1ghkA4 LYS 5 HD3 -0.02 0.01 -0.08 -0.04 1.68 1.55 1ghkA4 LYS 5 HE2 0.00 0.05 0.00 -0.04 2.99 3.01 1ghkA4 LYS 5 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.85 1ghkA4 ALA 6 H 0.01 0.40 0.04 -0.55 8.40 8.30 1ghkA4 ALA 6 HA -0.00 0.08 0.34 -0.75 4.34 4.00 1ghkA4 ALA 6 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 1ghkA4 PRO 7 HA -0.16 0.08 0.47 -0.51 4.44 4.32 1ghkA4 PRO 7 HB2 -0.11 0.07 -0.10 -0.04 2.28 2.10 1ghkA4 PRO 7 HB3 -0.07 0.04 0.04 -0.04 2.02 2.00 1ghkA4 PRO 7 HG2 0.07 0.01 0.02 -0.04 2.03 2.09 1ghkA4 PRO 7 HG3 0.02 0.05 0.02 -0.04 2.03 2.07 1ghkA4 PRO 7 HD2 -0.00 0.07 0.11 -0.04 3.68 3.82 1ghkA4 PRO 7 HD3 -0.01 0.17 0.15 -0.04 3.65 3.92 1ghkA4 THR 8 H -0.20 0.14 0.13 -0.55 8.28 7.80 1ghkA4 THR 8 HA -0.35 -0.15 0.34 -0.75 4.39 3.48 1ghkA4 THR 8 HB -0.10 -0.03 0.13 -0.04 4.32 4.28 1ghkA4 THR 8 HG23 -0.05 0.05 -0.13 -0.04 1.22 1.05 1ghkA4 PHE 9 H -0.63 -0.06 0.20 -0.55 8.34 7.30 1ghkA4 PHE 9 HA 0.00 0.01 0.48 -0.75 4.62 4.36 1ghkA4 PHE 9 HB2 0.00 0.05 0.03 -0.04 3.15 3.19 1ghkA4 PHE 9 HB3 0.00 -0.03 0.09 -0.04 3.06 3.08 1ghkA4 PHE 9 HD2 0.00 -0.06 -0.12 -0.04 7.28 7.06 1ghkA4 PHE 9 HE2 0.00 -0.01 -0.36 -0.04 7.38 6.97 1ghkA4 PHE 9 HZ 0.01 -0.09 -0.16 -0.04 7.32 7.04 1ghkA4 PRO 10 HA 0.05 0.14 0.41 -0.51 4.44 4.53 1ghkA4 PRO 10 HB2 0.04 -0.22 0.20 -0.04 2.28 2.26 1ghkA4 PRO 10 HB3 0.04 0.09 0.13 -0.04 2.02 2.23 1ghkA4 PRO 10 HG2 0.06 -0.15 0.04 -0.04 2.03 1.93 1ghkA4 PRO 10 HG3 0.06 0.07 0.08 -0.04 2.03 2.20 1ghkA4 PRO 10 HD2 0.19 0.07 0.20 -0.04 3.68 4.10 1ghkA4 PRO 10 HD3 0.14 0.21 0.23 -0.04 3.65 4.19 1ghkA4 GLU 11 H 0.03 0.06 0.12 -0.55 8.60 8.27 1ghkA4 GLU 11 HA 0.03 0.19 0.44 -0.75 4.29 4.20 1ghkA4 GLU 11 HB2 0.02 -0.06 0.16 -0.04 2.09 2.18 1ghkA4 GLU 11 HB3 0.02 0.03 -0.03 -0.04 1.99 1.96 1ghkA4 GLU 11 HG2 0.02 0.05 -0.00 -0.04 2.34 2.37 1ghkA4 GLU 11 HG3 0.01 -0.01 0.01 -0.04 2.34 2.32 1ghkA4 SER 12 H 0.02 0.01 0.01 -0.55 8.46 7.95 1ghkA4 SER 12 HA 0.01 0.05 0.32 -0.75 4.49 4.11 1ghkA4 SER 12 HB2 0.01 -0.02 0.14 -0.04 3.95 4.03 1ghkA4 SER 12 HB3 0.02 -0.05 0.05 -0.04 3.93 3.91 1ghkA4 ILE 13 H 0.03 -0.02 -0.37 -0.55 8.25 7.34 1ghkA4 ILE 13 HA -0.04 0.08 0.74 -0.75 4.18 4.21 1ghkA4 ILE 13 HB 0.06 0.02 0.16 -0.04 1.89 2.08 1ghkA4 ILE 13 HG12 -0.03 -0.20 0.12 -0.04 1.49 1.34 1ghkA4 ILE 13 HG13 -0.01 -0.00 -0.10 -0.04 1.21 1.06 1ghkA4 ILE 13 HG23 -0.27 -0.07 0.13 -0.04 0.93 0.69 1ghkA4 ILE 13 HD13 0.05 0.01 0.04 -0.04 0.88 0.94 1ghkA4 ALA 14 H -0.04 0.17 0.18 -0.55 8.40 8.16 1ghkA4 ALA 14 HA 0.03 0.22 0.61 -0.75 4.34 4.45 1ghkA4 ALA 14 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.49 1ghkA4 ASP 15 H -0.22 0.08 -0.42 -0.55 8.40 7.29 1ghkA4 ASP 15 HA -0.35 0.05 0.34 -0.75 4.63 3.92 1ghkA4 ASP 15 HB2 -0.13 -0.06 0.18 -0.04 2.71 2.67 1ghkA4 ASP 15 HB3 -0.04 0.11 0.35 -0.04 2.70 3.08 1ghkA4 GLY 16 H -0.28 0.36 0.31 -0.55 8.43 8.27 1ghkA4 GLY 16 HA2 -0.26 0.09 0.62 -0.51 4.01 3.94 1ghkA4 GLY 16 HA3 -0.39 0.07 0.42 -0.51 4.01 3.59 1ghkA4 THR 17 H -0.07 0.51 0.23 -0.55 8.28 8.40 1ghkA4 THR 17 HA -0.01 0.21 0.98 -0.75 4.39 4.81 1ghkA4 THR 17 HB -0.03 -0.05 0.04 -0.04 4.32 4.24 1ghkA4 THR 17 HG23 -0.00 0.11 -0.08 -0.04 1.22 1.20 1ghkA4 VAL 18 H 0.03 0.37 0.16 -0.55 8.24 8.26 1ghkA4 VAL 18 HA -0.00 0.01 0.43 -0.75 4.13 3.81 1ghkA4 VAL 18 HB 0.08 -0.19 0.03 -0.04 2.12 2.00 1ghkA4 VAL 18 HG13 0.06 0.03 -0.07 -0.04 0.97 0.94 1ghkA4 VAL 18 HG23 0.13 0.02 -0.10 -0.04 0.95 0.97 1ghkA4 ALA 19 H -0.11 0.38 0.22 -0.55 8.40 8.34 1ghkA4 ALA 19 HA -0.04 0.24 0.83 -0.75 4.34 4.62 1ghkA4 ALA 19 HB3 -0.08 -0.05 -0.22 -0.04 1.41 1.02 1ghkA4 THR 20 H -0.24 0.14 0.21 -0.55 8.28 7.84 1ghkA4 THR 20 HA -0.05 0.11 0.59 -0.75 4.39 4.28 1ghkA4 THR 20 HB -0.23 -0.09 -0.03 -0.04 4.32 3.93 1ghkA4 THR 20 HG23 -0.14 -0.01 -0.18 -0.04 1.22 0.85 1ghkA4 TRP 21 H 0.14 0.19 0.08 -0.55 7.97 7.83 1ghkA4 TRP 21 HA -0.13 0.07 0.83 -0.75 4.62 4.63 1ghkA4 TRP 21 HB2 -0.05 -0.08 0.23 -0.04 3.23 3.29 1ghkA4 TRP 21 HB3 -0.02 0.34 0.21 -0.04 3.23 3.72 1ghkA4 TRP 21 HD1 -0.03 -0.11 -0.02 -0.04 7.22 7.03 1ghkA4 TRP 21 HE1 0.00 0.09 -0.02 -0.04 10.20 10.23 1ghkA4 TRP 21 HE3 0.03 0.19 -0.06 -0.04 7.59 7.71 1ghkA4 TRP 21 HZ2 0.02 -0.00 -0.07 -0.04 7.44 7.34 1ghkA4 TRP 21 HZ3 0.03 -0.05 -0.20 -0.04 7.13 6.88 1ghkA4 TRP 21 HH2 0.02 -0.05 -0.18 -0.04 7.19 6.94 1ghkA4 HIS 22 H -0.91 0.19 0.03 -0.55 8.41 7.18 1ghkA4 HIS 22 HA 0.06 -0.02 0.28 -0.75 4.63 4.20 1ghkA4 HIS 22 HB2 0.04 0.02 -0.02 -0.04 3.26 3.27 1ghkA4 HIS 22 HB3 0.03 -0.01 -0.00 -0.04 3.20 3.17 1ghkA4 HIS 22 HD2 -0.01 0.02 -0.05 -0.04 6.97 6.88 1ghkA4 HIS 22 HE1 -0.17 -0.21 -0.24 -0.04 7.75 7.08 1ghkA4 LYS 23 H 0.32 0.11 -0.12 -0.55 8.42 8.18 1ghkA4 LYS 23 HA 0.13 0.16 0.78 -0.75 4.32 4.65 1ghkA4 LYS 23 HB2 0.21 0.01 0.06 -0.04 1.87 2.11 1ghkA4 LYS 23 HB3 0.13 -0.06 0.17 -0.04 1.79 1.98 1ghkA4 LYS 23 HG2 0.10 0.04 -0.07 -0.04 1.46 1.49 1ghkA4 LYS 23 HG3 0.11 -0.01 -0.05 -0.04 1.46 1.48 1ghkA4 LYS 23 HD2 0.06 0.01 0.05 -0.04 1.69 1.78 1ghkA4 LYS 23 HD3 0.07 0.00 0.07 -0.04 1.68 1.78 1ghkA4 LYS 23 HE2 0.05 -0.02 0.00 -0.04 2.99 2.97 1ghkA4 LYS 23 HE3 0.04 0.02 0.05 -0.04 2.99 3.05 1ghkA4 LYS 24 H 0.09 0.11 0.14 -0.55 8.42 8.19 1ghkA4 LYS 24 HA -0.04 0.22 0.87 -0.75 4.32 4.62 1ghkA4 LYS 24 HB2 0.01 -0.06 -0.03 -0.04 1.87 1.76 1ghkA4 LYS 24 HB3 -0.04 0.09 -0.09 -0.04 1.79 1.70 1ghkA4 LYS 24 HG2 -0.10 -0.00 0.06 -0.04 1.46 1.38 1ghkA4 LYS 24 HG3 -0.04 0.12 0.00 -0.04 1.46 1.51 1ghkA4 LYS 24 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 1ghkA4 LYS 24 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.54 1ghkA4 LYS 24 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.94 1ghkA4 LYS 24 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.90 1ghkA4 PRO 25 HA -0.05 -0.04 0.36 -0.51 4.44 4.20 1ghkA4 PRO 25 HB2 -0.12 0.25 -0.15 -0.04 2.28 2.23 1ghkA4 PRO 25 HB3 -0.22 -0.08 -0.09 -0.04 2.02 1.59 1ghkA4 PRO 25 HG2 -0.17 0.12 0.17 -0.04 2.03 2.12 1ghkA4 PRO 25 HG3 -0.35 -0.08 0.18 -0.04 2.03 1.74 1ghkA4 PRO 25 HD2 -0.15 0.15 0.19 -0.04 3.68 3.83 1ghkA4 PRO 25 HD3 -0.37 0.18 0.21 -0.04 3.65 3.62 1ghkA4 GLY 26 H -0.01 0.04 0.13 -0.55 8.43 8.05 1ghkA4 GLY 26 HA2 -0.01 0.08 0.27 -0.51 4.01 3.84 1ghkA4 GLY 26 HA3 -0.02 0.19 0.85 -0.51 4.01 4.52 1ghkA4 GLU 27 H 0.02 -0.03 0.15 -0.55 8.60 8.19 1ghkA4 GLU 27 HA 0.01 0.22 0.91 -0.75 4.29 4.67 1ghkA4 GLU 27 HB2 0.04 0.05 0.10 -0.04 2.09 2.24 1ghkA4 GLU 27 HB3 0.03 -0.06 0.21 -0.04 1.99 2.13 1ghkA4 GLU 27 HG2 0.01 -0.09 -0.53 -0.04 2.34 1.69 1ghkA4 GLU 27 HG3 0.03 -0.08 -0.03 -0.04 2.34 2.21 1ghkA4 ALA 28 H 0.02 0.11 0.22 -0.55 8.40 8.20 1ghkA4 ALA 28 HA 0.02 0.28 1.02 -0.75 4.34 4.91 1ghkA4 ALA 28 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 1ghkA4 VAL 29 H 0.02 0.40 0.35 -0.55 8.24 8.46 1ghkA4 VAL 29 HA 0.03 0.18 0.75 -0.75 4.13 4.33 1ghkA4 VAL 29 HB 0.03 -0.09 0.03 -0.04 2.12 2.05 1ghkA4 VAL 29 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 1ghkA4 VAL 29 HG23 0.04 -0.01 -0.21 -0.04 0.95 0.72 1ghkA4 LYS 30 H 0.01 0.24 0.08 -0.55 8.42 8.20 1ghkA4 LYS 30 HA 0.01 0.04 0.76 -0.75 4.32 4.37 1ghkA4 LYS 30 HB2 0.00 -0.02 -0.06 -0.04 1.87 1.74 1ghkA4 LYS 30 HB3 0.00 0.11 -0.06 -0.04 1.79 1.80 1ghkA4 LYS 30 HG2 0.01 0.15 0.15 -0.04 1.46 1.72 1ghkA4 LYS 30 HG3 0.01 -0.03 -0.24 -0.04 1.46 1.16 1ghkA4 LYS 30 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1ghkA4 LYS 30 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1ghkA4 LYS 30 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1ghkA4 LYS 30 HE3 0.01 0.03 0.03 -0.04 2.99 3.01 1ghkA4 ARG 31 H 0.00 0.07 0.06 -0.55 8.46 8.04 1ghkA4 ARG 31 HA 0.00 -0.02 0.15 -0.75 4.34 3.72 1ghkA4 ARG 31 HB2 0.00 -0.14 0.14 -0.04 1.90 1.86 1ghkA4 ARG 31 HB3 -0.00 0.05 0.01 -0.04 1.80 1.82 1ghkA4 ARG 31 HG2 -0.00 0.04 -0.06 -0.04 1.67 1.61 1ghkA4 ARG 31 HG3 0.00 0.04 -0.11 -0.04 1.67 1.57 1ghkA4 ARG 31 HD2 -0.00 -0.01 -0.13 -0.04 3.22 3.03 1ghkA4 ARG 31 HD3 -0.00 0.01 -0.10 -0.04 3.22 3.08 1ghkA4 ASP 32 H -0.01 0.44 0.22 -0.55 8.40 8.50 1ghkA4 ASP 32 HA -0.02 -0.04 0.33 -0.75 4.63 4.15 1ghkA4 ASP 32 HB2 -0.01 -0.07 -0.26 -0.04 2.71 2.33 1ghkA4 ASP 32 HB3 -0.01 0.22 0.35 -0.04 2.70 3.22 1ghkA4 GLU 33 H -0.02 -0.09 0.12 -0.55 8.60 8.06 1ghkA4 GLU 33 HA -0.04 0.13 0.85 -0.75 4.29 4.48 1ghkA4 GLU 33 HB2 -0.01 0.19 -0.17 -0.04 2.09 2.06 1ghkA4 GLU 33 HB3 -0.01 -0.14 0.15 -0.04 1.99 1.94 1ghkA4 GLU 33 HG2 -0.04 -0.04 0.06 -0.04 2.34 2.28 1ghkA4 GLU 33 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1ghkA4 LEU 34 H -0.09 0.15 0.09 -0.55 8.37 7.98 1ghkA4 LEU 34 HA -0.14 -0.03 0.31 -0.75 4.35 3.74 1ghkA4 LEU 34 HB2 -0.21 0.01 0.09 -0.04 1.64 1.49 1ghkA4 LEU 34 HB3 -0.31 0.04 0.04 -0.04 1.64 1.36 1ghkA4 LEU 34 HG -1.12 0.02 -0.26 -0.04 1.64 0.24 1ghkA4 LEU 34 HD13 -0.15 -0.03 -0.03 -0.04 0.93 0.67 1ghkA4 LEU 34 HD23 -0.63 0.01 -0.06 -0.04 0.89 0.17 1ghkA4 ILE 35 H -0.11 0.24 0.34 -0.55 8.25 8.17 1ghkA4 ILE 35 HA 0.09 0.14 0.88 -0.75 4.18 4.53 1ghkA4 ILE 35 HB -0.02 0.14 0.01 -0.04 1.89 1.97 1ghkA4 ILE 35 HG12 0.06 0.04 -0.07 -0.04 1.49 1.48 1ghkA4 ILE 35 HG13 0.00 0.22 -0.30 -0.04 1.21 1.09 1ghkA4 ILE 35 HG23 0.17 -0.02 -0.21 -0.04 0.93 0.84 1ghkA4 ILE 35 HD13 0.07 -0.03 -0.17 -0.04 0.88 0.70 1ghkA4 VAL 36 H -0.11 0.37 0.37 -0.55 8.24 8.32 1ghkA4 VAL 36 HA -0.44 0.13 0.79 -0.75 4.13 3.85 1ghkA4 VAL 36 HB -2.15 0.11 -0.20 -0.04 2.12 -0.17 1ghkA4 VAL 36 HG13 -0.46 -0.00 -0.10 -0.04 0.97 0.37 1ghkA4 VAL 36 HG23 -1.62 0.03 -0.08 -0.04 0.95 -0.76 1ghkA4 ASP 37 H -0.37 0.35 0.31 -0.55 8.40 8.13 1ghkA4 ASP 37 HA -0.07 0.10 1.00 -0.75 4.63 4.91 1ghkA4 ASP 37 HB2 -0.12 -0.05 0.21 -0.04 2.71 2.71 1ghkA4 ASP 37 HB3 -0.04 0.10 0.01 -0.04 2.70 2.73 1ghkA4 ILE 38 H -0.05 0.31 0.13 -0.55 8.25 8.09 1ghkA4 ILE 38 HA -0.06 0.05 0.94 -0.75 4.18 4.37 1ghkA4 ILE 38 HB 0.00 0.03 0.06 -0.04 1.89 1.94 1ghkA4 ILE 38 HG12 -0.09 -0.01 -0.36 -0.04 1.49 0.99 1ghkA4 ILE 38 HG13 -0.08 0.06 -0.27 -0.04 1.21 0.88 1ghkA4 ILE 38 HG23 0.05 -0.00 -0.04 -0.04 0.93 0.90 1ghkA4 ILE 38 HD13 0.00 -0.01 -0.13 -0.04 0.88 0.71 1ghkA4 GLU 39 H -0.02 0.42 0.21 -0.55 8.60 8.67 1ghkA4 GLU 39 HA -0.02 0.11 1.07 -0.75 4.29 4.70 1ghkA4 GLU 39 HB2 -0.03 0.01 -0.07 -0.04 2.09 1.96 1ghkA4 GLU 39 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.98 1ghkA4 GLU 39 HG2 -0.03 0.13 0.07 -0.04 2.34 2.47 1ghkA4 GLU 39 HG3 -0.02 -0.06 0.08 -0.04 2.34 2.30 1ghkA4 THR 40 H -0.02 0.47 0.28 -0.55 8.28 8.45 1ghkA4 THR 40 HA -0.12 0.19 0.93 -0.75 4.39 4.63 1ghkA4 THR 40 HB -0.02 -0.16 0.19 -0.04 4.32 4.28 1ghkA4 THR 40 HG23 0.06 0.03 -0.21 -0.04 1.22 1.06 1ghkA4 ASP 41 H -0.07 0.14 0.17 -0.55 8.40 8.09 1ghkA4 ASP 41 HA -0.05 0.10 0.39 -0.75 4.63 4.31 1ghkA4 ASP 41 HB2 -0.04 0.02 0.16 -0.04 2.71 2.80 1ghkA4 ASP 41 HB3 -0.02 -0.17 0.16 -0.04 2.70 2.63 1ghkA4 LYS 42 H -0.02 0.02 -0.06 -0.55 8.42 7.81 1ghkA4 LYS 42 HA -0.01 0.27 0.78 -0.75 4.32 4.60 1ghkA4 LYS 42 HB2 -0.01 -0.06 0.02 -0.04 1.87 1.78 1ghkA4 LYS 42 HB3 -0.01 0.00 0.19 -0.04 1.79 1.93 1ghkA4 LYS 42 HG2 -0.01 0.26 -0.08 -0.04 1.46 1.59 1ghkA4 LYS 42 HG3 -0.01 -0.07 -0.22 -0.04 1.46 1.11 1ghkA4 LYS 42 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1ghkA4 LYS 42 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 1ghkA4 LYS 42 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1ghkA4 LYS 42 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1ghkA4 VAL 43 H -0.01 0.10 -0.19 -0.55 8.24 7.59 1ghkA4 VAL 43 HA -0.00 0.23 0.84 -0.75 4.13 4.44 1ghkA4 VAL 43 HB 0.01 -0.02 -0.11 -0.04 2.12 1.97 1ghkA4 VAL 43 HG13 0.01 0.02 0.07 -0.04 0.97 1.02 1ghkA4 VAL 43 HG23 0.00 0.02 -0.28 -0.04 0.95 0.65 1ghkA4 VAL 44 H -0.00 0.20 0.17 -0.55 8.24 8.06 1ghkA4 VAL 44 HA -0.01 0.22 1.04 -0.75 4.13 4.63 1ghkA4 VAL 44 HB -0.01 0.03 -0.05 -0.04 2.12 2.05 1ghkA4 VAL 44 HG13 -0.01 -0.02 0.07 -0.04 0.97 0.98 1ghkA4 VAL 44 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.85 1ghkA4 MET 45 H -0.00 0.56 0.11 -0.55 8.47 8.58 1ghkA4 MET 45 HA -0.00 0.15 0.97 -0.75 4.52 4.89 1ghkA4 MET 45 HB2 0.02 -0.04 0.03 -0.04 2.15 2.13 1ghkA4 MET 45 HB3 0.01 0.08 0.01 -0.04 2.03 2.10 1ghkA4 MET 45 HG2 0.02 0.02 -0.07 -0.04 2.63 2.57 1ghkA4 MET 45 HG3 0.01 0.13 -0.19 -0.04 2.56 2.47 1ghkA4 MET 45 HE3 0.12 0.02 -0.10 -0.04 2.10 2.10 1ghkA4 GLU 46 H -0.02 0.15 0.08 -0.55 8.60 8.27 1ghkA4 GLU 46 HA -0.04 -0.03 0.66 -0.75 4.29 4.13 1ghkA4 GLU 46 HB2 -0.03 0.02 0.05 -0.04 2.09 2.09 1ghkA4 GLU 46 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.91 1ghkA4 GLU 46 HG2 -0.00 0.00 0.01 -0.04 2.34 2.31 1ghkA4 GLU 46 HG3 -0.01 -0.05 -0.03 -0.04 2.34 2.21 1ghkA4 VAL 47 H -0.06 0.25 0.26 -0.55 8.24 8.14 1ghkA4 VAL 47 HA -0.04 0.16 0.92 -0.75 4.13 4.41 1ghkA4 VAL 47 HB -0.15 0.08 0.28 -0.04 2.12 2.28 1ghkA4 VAL 47 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.79 1ghkA4 VAL 47 HG23 -0.07 0.03 -0.21 -0.04 0.95 0.66 1ghkA4 LEU 48 H -0.03 0.18 0.01 -0.55 8.37 7.99 1ghkA4 LEU 48 HA -0.05 0.09 0.52 -0.75 4.35 4.15 1ghkA4 LEU 48 HB2 -0.03 0.03 -0.03 -0.04 1.64 1.56 1ghkA4 LEU 48 HB3 -0.02 0.06 -0.12 -0.04 1.64 1.51 1ghkA4 LEU 48 HG -0.05 -0.12 -0.60 -0.04 1.64 0.83 1ghkA4 LEU 48 HD13 -0.07 -0.01 -0.22 -0.04 0.93 0.58 1ghkA4 LEU 48 HD23 -0.03 0.05 -0.18 -0.04 0.89 0.68 1ghkA4 ALA 49 H -0.02 0.16 0.11 -0.55 8.40 8.11 1ghkA4 ALA 49 HA 0.02 0.10 0.43 -0.75 4.34 4.13 1ghkA4 ALA 49 HB3 0.01 0.06 -0.07 -0.04 1.41 1.37 1ghkA4 GLU 50 H 0.01 0.23 0.12 -0.55 8.60 8.42 1ghkA4 GLU 50 HA 0.00 0.08 0.50 -0.75 4.29 4.12 1ghkA4 GLU 50 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1ghkA4 GLU 50 HB3 0.01 0.04 0.04 -0.04 1.99 2.04 1ghkA4 GLU 50 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 1ghkA4 GLU 50 HG3 0.00 0.01 0.00 -0.04 2.34 2.32 1ghkA4 ALA 51 H 0.01 -0.03 -0.71 -0.55 8.40 7.12 1ghkA4 ALA 51 HA 0.01 -0.07 0.31 -0.75 4.34 3.82 1ghkA4 ALA 51 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 1ghkA4 ASP 52 H 0.01 0.07 0.11 -0.55 8.40 8.03 1ghkA4 ASP 52 HA 0.01 -0.03 0.12 -0.75 4.63 3.98 1ghkA4 ASP 52 HB2 0.01 -0.08 0.22 -0.04 2.71 2.82 1ghkA4 ASP 52 HB3 0.01 0.02 0.14 -0.04 2.70 2.82 1ghkA4 GLY 53 H 0.02 0.17 0.19 -0.55 8.43 8.27 1ghkA4 GLY 53 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 1ghkA4 GLY 53 HA3 0.02 0.29 0.76 -0.51 4.01 4.57 1ghkA4 VAL 54 H 0.02 0.35 0.13 -0.55 8.24 8.19 1ghkA4 VAL 54 HA 0.03 0.14 0.99 -0.75 4.13 4.53 1ghkA4 VAL 54 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 1ghkA4 VAL 54 HG13 0.01 -0.04 -0.07 -0.04 0.97 0.83 1ghkA4 VAL 54 HG23 0.01 0.02 -0.25 -0.04 0.95 0.69 1ghkA4 ILE 55 H 0.05 0.15 0.10 -0.55 8.25 8.00 1ghkA4 ILE 55 HA 0.06 0.01 0.36 -0.75 4.18 3.85 1ghkA4 ILE 55 HB 0.02 -0.18 0.02 -0.04 1.89 1.71 1ghkA4 ILE 55 HG12 0.08 0.03 0.05 -0.04 1.49 1.61 1ghkA4 ILE 55 HG13 0.17 0.07 -0.12 -0.04 1.21 1.29 1ghkA4 ILE 55 HG23 0.09 0.01 -0.06 -0.04 0.93 0.93 1ghkA4 ILE 55 HD13 0.11 -0.00 -0.10 -0.04 0.88 0.84 1ghkA4 ALA 56 H 0.02 0.14 0.27 -0.55 8.40 8.28 1ghkA4 ALA 56 HA -0.01 0.22 0.92 -0.75 4.34 4.71 1ghkA4 ALA 56 HB3 0.00 -0.07 0.02 -0.04 1.41 1.33 1ghkA4 GLU 57 H -0.04 0.06 0.25 -0.55 8.60 8.33 1ghkA4 GLU 57 HA -0.12 0.08 0.49 -0.75 4.29 3.99 1ghkA4 GLU 57 HB2 -0.04 0.02 -0.45 -0.04 2.09 1.58 1ghkA4 GLU 57 HB3 -0.06 -0.03 -0.12 -0.04 1.99 1.74 1ghkA4 GLU 57 HG2 -0.10 -0.04 0.15 -0.04 2.34 2.31 1ghkA4 GLU 57 HG3 -0.06 0.06 0.06 -0.04 2.34 2.37 1ghkA4 ILE 58 H -0.26 0.19 0.17 -0.55 8.25 7.80 1ghkA4 ILE 58 HA -0.20 0.38 1.10 -0.75 4.18 4.71 1ghkA4 ILE 58 HB -0.65 -0.01 0.13 -0.04 1.89 1.32 1ghkA4 ILE 58 HG12 -0.72 -0.09 0.01 -0.04 1.49 0.65 1ghkA4 ILE 58 HG13 -2.56 0.05 -0.01 -0.04 1.21 -1.36 1ghkA4 ILE 58 HG23 -0.62 -0.03 0.01 -0.04 0.93 0.25 1ghkA4 ILE 58 HD13 -0.39 0.01 -0.25 -0.04 0.88 0.20 1ghkA4 VAL 59 H -0.04 0.41 0.20 -0.55 8.24 8.26 1ghkA4 VAL 59 HA -0.06 0.15 0.75 -0.75 4.13 4.22 1ghkA4 VAL 59 HB 0.01 0.08 0.05 -0.04 2.12 2.22 1ghkA4 VAL 59 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.93 1ghkA4 VAL 59 HG23 -0.02 -0.00 -0.14 -0.04 0.95 0.75 1ghkA4 LYS 60 H 0.04 0.10 0.15 -0.55 8.42 8.15 1ghkA4 LYS 60 HA 0.04 0.11 0.73 -0.75 4.32 4.45 1ghkA4 LYS 60 HB2 0.14 -0.03 0.16 -0.04 1.87 2.10 1ghkA4 LYS 60 HB3 0.18 -0.03 -0.05 -0.04 1.79 1.86 1ghkA4 LYS 60 HG2 0.10 -0.03 -0.15 -0.04 1.46 1.33 1ghkA4 LYS 60 HG3 0.07 0.03 0.02 -0.04 1.46 1.54 1ghkA4 LYS 60 HD2 0.08 0.05 -0.09 -0.04 1.69 1.69 1ghkA4 LYS 60 HD3 0.07 -0.02 -0.04 -0.04 1.68 1.65 1ghkA4 LYS 60 HE2 0.04 0.08 -0.26 -0.04 2.99 2.80 1ghkA4 LYS 60 HE3 0.04 0.01 -0.12 -0.04 2.99 2.87 1ghkA4 ASN 61 H 0.03 0.16 0.13 -0.55 8.53 8.30 1ghkA4 ASN 61 HA 0.00 0.09 0.54 -0.75 4.76 4.64 1ghkA4 ASN 61 HB2 0.01 -0.01 0.06 -0.04 2.88 2.91 1ghkA4 ASN 61 HB3 0.02 0.05 0.04 -0.04 2.79 2.85 1ghkA4 ASN 61 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 1ghkA4 ASN 61 HD22 -0.04 0.02 -0.02 -0.04 7.74 7.66 1ghkA4 GLU 62 H 0.13 0.10 0.12 -0.55 8.60 8.40 1ghkA4 GLU 62 HA 0.14 -0.05 0.26 -0.75 4.29 3.88 1ghkA4 GLU 62 HB2 0.07 0.04 0.02 -0.04 2.09 2.18 1ghkA4 GLU 62 HB3 0.07 0.17 -0.03 -0.04 1.99 2.16 1ghkA4 GLU 62 HG2 0.19 -0.30 0.10 -0.04 2.34 2.29 1ghkA4 GLU 62 HG3 0.40 0.01 0.11 -0.04 2.34 2.81 1ghkA4 GLY 63 H 0.04 0.17 0.08 -0.55 8.43 8.17 1ghkA4 GLY 63 HA2 0.01 0.04 0.32 -0.51 4.01 3.87 1ghkA4 GLY 63 HA3 0.02 0.11 0.61 -0.51 4.01 4.24 1ghkA4 ASP 64 H 0.05 0.05 -0.06 -0.55 8.40 7.90 1ghkA4 ASP 64 HA 0.02 0.19 0.84 -0.75 4.63 4.93 1ghkA4 ASP 64 HB2 0.04 -0.01 0.03 -0.04 2.71 2.72 1ghkA4 ASP 64 HB3 0.06 0.28 0.05 -0.04 2.70 3.06 1ghkA4 THR 65 H 0.02 0.14 0.20 -0.55 8.28 8.09 1ghkA4 THR 65 HA -0.00 0.32 1.09 -0.75 4.39 5.04 1ghkA4 THR 65 HB 0.01 -0.05 0.09 -0.04 4.32 4.33 1ghkA4 THR 65 HG23 -0.03 -0.02 0.06 -0.04 1.22 1.19 1ghkA4 VAL 66 H 0.00 0.40 0.14 -0.55 8.24 8.23 1ghkA4 VAL 66 HA 0.09 0.17 0.93 -0.75 4.13 4.57 1ghkA4 VAL 66 HB 0.21 0.06 -0.01 -0.04 2.12 2.34 1ghkA4 VAL 66 HG13 0.11 -0.00 -0.28 -0.04 0.97 0.75 1ghkA4 VAL 66 HG23 0.15 -0.03 -0.09 -0.04 0.95 0.93 1ghkA4 LEU 67 H 0.13 0.11 0.08 -0.55 8.37 8.14 1ghkA4 LEU 67 HA 0.23 0.22 0.79 -0.75 4.35 4.84 1ghkA4 LEU 67 HB2 0.08 -0.02 0.04 -0.04 1.64 1.70 1ghkA4 LEU 67 HB3 0.10 0.06 0.06 -0.04 1.64 1.81 1ghkA4 LEU 67 HG 0.09 0.14 0.10 -0.04 1.64 1.93 1ghkA4 LEU 67 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.82 1ghkA4 LEU 67 HD23 0.05 0.01 0.04 -0.04 0.89 0.95 1ghkA4 SER 68 H 0.18 0.19 0.09 -0.55 8.46 8.37 1ghkA4 SER 68 HA -0.29 -0.02 0.36 -0.75 4.49 3.78 1ghkA4 SER 68 HB2 0.09 0.10 0.16 -0.04 3.95 4.25 1ghkA4 SER 68 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 1ghkA4 GLY 69 H -0.21 0.17 -0.01 -0.55 8.43 7.84 1ghkA4 GLY 69 HA2 -0.06 0.07 0.23 -0.51 4.01 3.74 1ghkA4 GLY 69 HA3 -0.03 0.11 0.51 -0.51 4.01 4.08 1ghkA4 GLU 70 H -0.01 0.21 -0.10 -0.55 8.60 8.16 1ghkA4 GLU 70 HA 0.04 0.12 0.55 -0.75 4.29 4.26 1ghkA4 GLU 70 HB2 0.12 0.04 0.07 -0.04 2.09 2.28 1ghkA4 GLU 70 HB3 0.11 -0.06 0.15 -0.04 1.99 2.15 1ghkA4 GLU 70 HG2 0.09 -0.02 0.09 -0.04 2.34 2.47 1ghkA4 GLU 70 HG3 0.08 0.11 -0.21 -0.04 2.34 2.27 1ghkA4 LEU 71 H 0.03 0.25 0.18 -0.55 8.37 8.28 1ghkA4 LEU 71 HA 0.04 0.04 0.55 -0.75 4.35 4.23 1ghkA4 LEU 71 HB2 0.02 0.04 0.10 -0.04 1.64 1.77 1ghkA4 LEU 71 HB3 0.03 -0.01 0.15 -0.04 1.64 1.77 1ghkA4 LEU 71 HG 0.05 0.07 0.06 -0.04 1.64 1.77 1ghkA4 LEU 71 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 1ghkA4 LEU 71 HD23 0.03 -0.03 -0.16 -0.04 0.89 0.69 1ghkA4 LEU 72 H 0.10 0.51 0.47 -0.55 8.37 8.90 1ghkA4 LEU 72 HA 0.13 0.05 0.80 -0.75 4.35 4.58 1ghkA4 LEU 72 HB2 0.25 0.06 0.05 -0.04 1.64 1.96 1ghkA4 LEU 72 HB3 0.40 -0.04 0.11 -0.04 1.64 2.07 1ghkA4 LEU 72 HG 0.13 0.10 -0.17 -0.04 1.64 1.65 1ghkA4 LEU 72 HD13 0.09 -0.01 -0.12 -0.04 0.93 0.85 1ghkA4 LEU 72 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 1ghkA4 GLY 73 H 0.10 0.32 0.24 -0.55 8.43 8.54 1ghkA4 GLY 73 HA2 0.02 0.18 0.45 -0.51 4.01 4.16 1ghkA4 GLY 73 HA3 0.08 0.05 0.54 -0.51 4.01 4.17 1ghkA4 LYS 74 H 0.03 0.14 0.29 -0.55 8.42 8.32 1ghkA4 LYS 74 HA 0.05 0.07 0.93 -0.75 4.32 4.62 1ghkA4 LYS 74 HB2 0.02 -0.03 -0.00 -0.04 1.87 1.81 1ghkA4 LYS 74 HB3 0.02 0.15 -0.07 -0.04 1.79 1.85 1ghkA4 LYS 74 HG2 0.03 -0.04 0.14 -0.04 1.46 1.55 1ghkA4 LYS 74 HG3 0.02 -0.00 -0.19 -0.04 1.46 1.25 1ghkA4 LYS 74 HD2 0.01 0.07 -0.08 -0.04 1.69 1.66 1ghkA4 LYS 74 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.57 1ghkA4 LYS 74 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 1ghkA4 LYS 74 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 1ghkA4 LEU 75 H 0.04 0.35 0.06 -0.55 8.37 8.27 1ghkA4 LEU 75 HA 0.04 0.01 0.69 -0.75 4.35 4.34 1ghkA4 LEU 75 HB2 0.05 0.04 0.06 -0.04 1.64 1.74 1ghkA4 LEU 75 HB3 0.03 -0.27 0.08 -0.04 1.64 1.44 1ghkA4 LEU 75 HG 0.03 -0.07 -0.05 -0.04 1.64 1.52 1ghkA4 LEU 75 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.75 1ghkA4 LEU 75 HD23 0.02 0.04 -0.09 -0.04 0.89 0.82 1ghkA4 THR 76 H 0.02 0.38 0.12 -0.55 8.28 8.25 1ghkA4 THR 76 HA 0.01 0.08 0.75 -0.75 4.39 4.48 1ghkA4 THR 76 HB 0.01 0.06 0.18 -0.04 4.32 4.54 1ghkA4 THR 76 HG23 0.00 -0.02 0.10 -0.04 1.22 1.27 1ghkA4 GLU 77 H 0.01 0.05 0.13 -0.55 8.60 8.24 1ghkA4 GLU 77 HA 0.01 0.18 0.42 -0.75 4.29 4.15 1ghkA4 GLU 77 HB2 0.01 -0.01 0.11 -0.04 2.09 2.15 1ghkA4 GLU 77 HB3 0.01 -0.19 0.15 -0.04 1.99 1.92 1ghkA4 GLU 77 HG2 0.01 0.14 -0.01 -0.04 2.34 2.44 1ghkA4 GLU 77 HG3 0.01 -0.00 0.04 -0.04 2.34 2.34 1ghkA4 GLY 78 H 0.01 0.08 -0.01 -0.55 8.43 7.96 1ghkA4 GLY 78 HA2 0.01 -0.04 0.30 -0.51 4.01 3.77 1ghkA4 GLY 78 HA3 0.01 0.19 0.71 -0.51 4.01 4.41 1ghkA4 GLY 79 H 0.00 0.13 0.05 -0.55 8.43 8.06 1ghkA4 GLY 79 HA2 0.00 0.15 0.27 -0.51 4.01 3.93 1ghkA4 GLY 79 HA3 0.00 0.04 0.20 -0.51 4.01 3.75