============================================================================= 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 11.346 3.638 -2.806 -99.200 -91.000 TRP 21 1.040 -1.148 -2.065 -10.222 -99.200 -91.000 TRP6 21 1.020 -2.515 -0.954 -8.603 -99.200 -91.000 HIS 22 0.900 -2.698 -8.214 -6.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ghkA5 ALA 1 HA 0.01 0.08 -0.10 -0.75 4.34 3.58 1ghkA5 ALA 1 HB3 0.01 -0.04 0.04 -0.04 1.41 1.37 1ghkA5 ILE 2 H 0.02 0.14 0.07 -0.55 8.25 7.94 1ghkA5 ILE 2 HA 0.01 0.20 0.85 -0.75 4.18 4.49 1ghkA5 ILE 2 HB 0.01 -0.02 0.09 -0.04 1.89 1.93 1ghkA5 ILE 2 HG12 0.02 0.07 -0.10 -0.04 1.49 1.44 1ghkA5 ILE 2 HG13 0.03 -0.10 -0.11 -0.04 1.21 0.99 1ghkA5 ILE 2 HG23 0.01 0.01 -0.21 -0.04 0.93 0.70 1ghkA5 ILE 2 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.74 1ghkA5 ASP 3 H 0.02 0.20 0.17 -0.55 8.40 8.24 1ghkA5 ASP 3 HA 0.03 0.13 1.06 -0.75 4.63 5.10 1ghkA5 ASP 3 HB2 0.01 0.05 -0.04 -0.04 2.71 2.70 1ghkA5 ASP 3 HB3 0.01 -0.01 0.11 -0.04 2.70 2.78 1ghkA5 ILE 4 H 0.06 0.49 0.27 -0.55 8.25 8.52 1ghkA5 ILE 4 HA 0.04 0.18 0.76 -0.75 4.18 4.41 1ghkA5 ILE 4 HB 0.15 0.06 0.05 -0.04 1.89 2.11 1ghkA5 ILE 4 HG12 0.06 0.05 -0.20 -0.04 1.49 1.36 1ghkA5 ILE 4 HG13 0.09 -0.08 -0.30 -0.04 1.21 0.88 1ghkA5 ILE 4 HG23 0.09 0.00 -0.12 -0.04 0.93 0.86 1ghkA5 ILE 4 HD13 0.22 -0.01 -0.25 -0.04 0.88 0.80 1ghkA5 LYS 5 H 0.02 0.30 -0.15 -0.55 8.42 8.04 1ghkA5 LYS 5 HA 0.03 0.11 0.92 -0.75 4.32 4.63 1ghkA5 LYS 5 HB2 -0.01 0.03 -0.12 -0.04 1.87 1.73 1ghkA5 LYS 5 HB3 0.01 -0.06 -0.11 -0.04 1.79 1.59 1ghkA5 LYS 5 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1ghkA5 LYS 5 HG3 -0.03 0.10 -0.44 -0.04 1.46 1.04 1ghkA5 LYS 5 HD2 -0.03 0.05 -0.10 -0.04 1.69 1.56 1ghkA5 LYS 5 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.53 1ghkA5 LYS 5 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1ghkA5 LYS 5 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1ghkA5 ALA 6 H -0.01 0.32 0.15 -0.55 8.40 8.32 1ghkA5 ALA 6 HA -0.04 0.10 0.51 -0.75 4.34 4.16 1ghkA5 ALA 6 HB3 -0.08 -0.04 0.12 -0.04 1.41 1.37 1ghkA5 PRO 7 HA -0.15 0.11 0.41 -0.51 4.44 4.30 1ghkA5 PRO 7 HB2 -0.12 0.06 -0.14 -0.04 2.28 2.04 1ghkA5 PRO 7 HB3 -0.08 0.05 0.03 -0.04 2.02 1.99 1ghkA5 PRO 7 HG2 -0.05 0.01 -0.07 -0.04 2.03 1.88 1ghkA5 PRO 7 HG3 -0.01 0.04 0.00 -0.04 2.03 2.02 1ghkA5 PRO 7 HD2 -0.16 0.05 0.13 -0.04 3.68 3.66 1ghkA5 PRO 7 HD3 -0.04 0.21 0.19 -0.04 3.65 3.96 1ghkA5 THR 8 H -0.15 0.12 0.05 -0.55 8.28 7.75 1ghkA5 THR 8 HA -0.25 0.02 0.44 -0.75 4.39 3.85 1ghkA5 THR 8 HB -0.06 -0.04 0.17 -0.04 4.32 4.35 1ghkA5 THR 8 HG23 -0.03 0.04 -0.03 -0.04 1.22 1.16 1ghkA5 PHE 9 H -0.75 0.19 0.19 -0.55 8.34 7.41 1ghkA5 PHE 9 HA 0.00 -0.08 0.23 -0.75 4.62 4.02 1ghkA5 PHE 9 HB2 0.00 0.02 -0.07 -0.04 3.15 3.07 1ghkA5 PHE 9 HB3 0.00 0.05 -0.14 -0.04 3.06 2.93 1ghkA5 PHE 9 HD2 0.00 0.00 -0.15 -0.04 7.28 7.09 1ghkA5 PHE 9 HE2 0.00 -0.05 -0.30 -0.04 7.38 7.00 1ghkA5 PHE 9 HZ 0.01 -0.07 -0.23 -0.04 7.32 6.99 1ghkA5 PRO 10 HA 0.05 0.15 0.47 -0.51 4.44 4.60 1ghkA5 PRO 10 HB2 0.04 -0.22 0.21 -0.04 2.28 2.27 1ghkA5 PRO 10 HB3 0.04 0.07 0.15 -0.04 2.02 2.24 1ghkA5 PRO 10 HG2 0.06 -0.16 0.03 -0.04 2.03 1.92 1ghkA5 PRO 10 HG3 0.07 0.04 0.07 -0.04 2.03 2.17 1ghkA5 PRO 10 HD2 0.19 0.08 0.14 -0.04 3.68 4.05 1ghkA5 PRO 10 HD3 0.18 0.12 0.14 -0.04 3.65 4.04 1ghkA5 GLU 11 H 0.03 0.03 0.14 -0.55 8.60 8.26 1ghkA5 GLU 11 HA 0.03 0.19 0.49 -0.75 4.29 4.25 1ghkA5 GLU 11 HB2 0.02 0.02 0.11 -0.04 2.09 2.19 1ghkA5 GLU 11 HB3 0.02 -0.13 0.17 -0.04 1.99 2.01 1ghkA5 GLU 11 HG2 0.01 0.04 -0.26 -0.04 2.34 2.09 1ghkA5 GLU 11 HG3 0.02 0.03 -0.00 -0.04 2.34 2.35 1ghkA5 SER 12 H 0.02 -0.00 0.05 -0.55 8.46 7.98 1ghkA5 SER 12 HA 0.00 0.04 0.33 -0.75 4.49 4.11 1ghkA5 SER 12 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 1ghkA5 SER 12 HB3 0.01 -0.09 0.13 -0.04 3.93 3.94 1ghkA5 ILE 13 H 0.02 -0.05 -0.34 -0.55 8.25 7.32 1ghkA5 ILE 13 HA -0.06 0.09 0.73 -0.75 4.18 4.18 1ghkA5 ILE 13 HB 0.02 -0.01 0.08 -0.04 1.89 1.93 1ghkA5 ILE 13 HG12 -0.06 -0.07 0.07 -0.04 1.49 1.39 1ghkA5 ILE 13 HG13 -0.03 -0.01 -0.13 -0.04 1.21 0.99 1ghkA5 ILE 13 HG23 -0.31 -0.05 0.07 -0.04 0.93 0.59 1ghkA5 ILE 13 HD13 0.02 -0.01 0.02 -0.04 0.88 0.88 1ghkA5 ALA 14 H -0.10 0.11 0.18 -0.55 8.40 8.05 1ghkA5 ALA 14 HA 0.06 0.31 0.85 -0.75 4.34 4.80 1ghkA5 ALA 14 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45 1ghkA5 ASP 15 H -0.41 0.11 0.02 -0.55 8.40 7.58 1ghkA5 ASP 15 HA -0.63 0.03 0.34 -0.75 4.63 3.62 1ghkA5 ASP 15 HB2 -0.12 -0.02 0.27 -0.04 2.71 2.80 1ghkA5 ASP 15 HB3 -0.03 0.13 0.39 -0.04 2.70 3.16 1ghkA5 GLY 16 H -0.22 0.40 0.32 -0.55 8.43 8.38 1ghkA5 GLY 16 HA2 -0.23 0.13 0.62 -0.51 4.01 4.02 1ghkA5 GLY 16 HA3 -0.23 -0.01 0.37 -0.51 4.01 3.63 1ghkA5 THR 17 H -0.04 0.60 0.29 -0.55 8.28 8.57 1ghkA5 THR 17 HA 0.01 0.03 0.93 -0.75 4.39 4.61 1ghkA5 THR 17 HB -0.03 -0.02 0.08 -0.04 4.32 4.31 1ghkA5 THR 17 HG23 0.00 0.05 -0.10 -0.04 1.22 1.13 1ghkA5 VAL 18 H 0.04 0.33 0.11 -0.55 8.24 8.17 1ghkA5 VAL 18 HA -0.02 -0.05 0.37 -0.75 4.13 3.68 1ghkA5 VAL 18 HB 0.07 -0.10 0.04 -0.04 2.12 2.09 1ghkA5 VAL 18 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 1ghkA5 VAL 18 HG23 0.14 0.02 -0.10 -0.04 0.95 0.97 1ghkA5 ALA 19 H -0.14 0.33 0.23 -0.55 8.40 8.27 1ghkA5 ALA 19 HA -0.05 0.25 0.82 -0.75 4.34 4.61 1ghkA5 ALA 19 HB3 -0.09 -0.07 -0.29 -0.04 1.41 0.92 1ghkA5 THR 20 H -0.26 0.19 0.21 -0.55 8.28 7.87 1ghkA5 THR 20 HA -0.07 0.10 0.57 -0.75 4.39 4.24 1ghkA5 THR 20 HB -0.24 -0.09 -0.02 -0.04 4.32 3.93 1ghkA5 THR 20 HG23 -0.14 -0.01 -0.17 -0.04 1.22 0.86 1ghkA5 TRP 21 H 0.12 0.19 0.06 -0.55 7.97 7.79 1ghkA5 TRP 21 HA -0.13 0.07 0.79 -0.75 4.62 4.60 1ghkA5 TRP 21 HB2 -0.05 -0.08 0.20 -0.04 3.23 3.26 1ghkA5 TRP 21 HB3 -0.02 0.30 0.16 -0.04 3.23 3.63 1ghkA5 TRP 21 HD1 -0.03 -0.10 -0.11 -0.04 7.22 6.94 1ghkA5 TRP 21 HE1 -0.00 -0.01 -0.18 -0.04 10.20 9.96 1ghkA5 TRP 21 HE3 0.03 0.21 -0.00 -0.04 7.59 7.79 1ghkA5 TRP 21 HZ2 0.01 -0.01 -0.11 -0.04 7.44 7.29 1ghkA5 TRP 21 HZ3 0.04 -0.03 -0.17 -0.04 7.13 6.92 1ghkA5 TRP 21 HH2 0.02 -0.06 -0.20 -0.04 7.19 6.91 1ghkA5 HIS 22 H -0.91 0.19 0.05 -0.55 8.41 7.20 1ghkA5 HIS 22 HA 0.07 -0.01 0.28 -0.75 4.63 4.21 1ghkA5 HIS 22 HB2 0.05 -0.00 0.00 -0.04 3.26 3.28 1ghkA5 HIS 22 HB3 0.03 -0.00 -0.00 -0.04 3.20 3.18 1ghkA5 HIS 22 HD2 -0.01 0.03 -0.04 -0.04 6.97 6.90 1ghkA5 HIS 22 HE1 -0.17 -0.30 -0.08 -0.04 7.75 7.15 1ghkA5 LYS 23 H 0.33 0.09 -0.10 -0.55 8.42 8.18 1ghkA5 LYS 23 HA 0.13 0.16 0.78 -0.75 4.32 4.64 1ghkA5 LYS 23 HB2 0.20 0.01 0.01 -0.04 1.87 2.05 1ghkA5 LYS 23 HB3 0.11 -0.04 0.14 -0.04 1.79 1.96 1ghkA5 LYS 23 HG2 0.08 0.02 0.01 -0.04 1.46 1.53 1ghkA5 LYS 23 HG3 0.13 -0.04 -0.25 -0.04 1.46 1.26 1ghkA5 LYS 23 HD2 0.12 -0.07 -0.07 -0.04 1.69 1.63 1ghkA5 LYS 23 HD3 0.10 0.03 0.01 -0.04 1.68 1.77 1ghkA5 LYS 23 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 1ghkA5 LYS 23 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1ghkA5 LYS 24 H 0.07 0.09 0.14 -0.55 8.42 8.17 1ghkA5 LYS 24 HA -0.05 0.23 0.88 -0.75 4.32 4.63 1ghkA5 LYS 24 HB2 0.00 -0.06 0.02 -0.04 1.87 1.80 1ghkA5 LYS 24 HB3 -0.05 0.08 -0.07 -0.04 1.79 1.71 1ghkA5 LYS 24 HG2 -0.12 0.03 0.09 -0.04 1.46 1.42 1ghkA5 LYS 24 HG3 -0.00 0.03 -0.11 -0.04 1.46 1.34 1ghkA5 LYS 24 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 1ghkA5 LYS 24 HD3 -0.09 0.01 0.04 -0.04 1.68 1.60 1ghkA5 LYS 24 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1ghkA5 LYS 24 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1ghkA5 PRO 25 HA -0.06 -0.02 0.38 -0.51 4.44 4.23 1ghkA5 PRO 25 HB2 -0.12 0.22 -0.05 -0.04 2.28 2.30 1ghkA5 PRO 25 HB3 -0.21 -0.08 -0.03 -0.04 2.02 1.66 1ghkA5 PRO 25 HG2 -0.17 0.13 0.20 -0.04 2.03 2.15 1ghkA5 PRO 25 HG3 -0.35 -0.06 0.22 -0.04 2.03 1.79 1ghkA5 PRO 25 HD2 -0.16 0.14 0.20 -0.04 3.68 3.82 1ghkA5 PRO 25 HD3 -0.39 0.18 0.23 -0.04 3.65 3.64 1ghkA5 GLY 26 H -0.01 0.09 0.21 -0.55 8.43 8.18 1ghkA5 GLY 26 HA2 -0.01 0.08 0.31 -0.51 4.01 3.87 1ghkA5 GLY 26 HA3 -0.02 0.15 0.74 -0.51 4.01 4.37 1ghkA5 GLU 27 H 0.01 0.10 0.13 -0.55 8.60 8.29 1ghkA5 GLU 27 HA 0.01 0.19 0.78 -0.75 4.29 4.51 1ghkA5 GLU 27 HB2 0.04 0.04 0.12 -0.04 2.09 2.25 1ghkA5 GLU 27 HB3 0.02 -0.06 0.24 -0.04 1.99 2.15 1ghkA5 GLU 27 HG2 0.01 0.01 -0.25 -0.04 2.34 2.07 1ghkA5 GLU 27 HG3 0.02 -0.05 -0.00 -0.04 2.34 2.27 1ghkA5 ALA 28 H 0.02 0.11 0.22 -0.55 8.40 8.20 1ghkA5 ALA 28 HA 0.02 0.26 1.03 -0.75 4.34 4.89 1ghkA5 ALA 28 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1ghkA5 VAL 29 H 0.02 0.52 0.36 -0.55 8.24 8.59 1ghkA5 VAL 29 HA 0.02 0.15 0.83 -0.75 4.13 4.39 1ghkA5 VAL 29 HB 0.05 -0.00 -0.22 -0.04 2.12 1.90 1ghkA5 VAL 29 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 1ghkA5 VAL 29 HG23 0.03 -0.03 -0.03 -0.04 0.95 0.88 1ghkA5 LYS 30 H 0.01 0.22 0.11 -0.55 8.42 8.20 1ghkA5 LYS 30 HA 0.01 0.08 0.97 -0.75 4.32 4.62 1ghkA5 LYS 30 HB2 0.00 0.05 0.05 -0.04 1.87 1.92 1ghkA5 LYS 30 HB3 0.00 0.03 0.03 -0.04 1.79 1.81 1ghkA5 LYS 30 HG2 0.01 0.03 -0.05 -0.04 1.46 1.40 1ghkA5 LYS 30 HG3 0.01 0.04 -0.24 -0.04 1.46 1.23 1ghkA5 LYS 30 HD2 0.01 -0.11 -0.29 -0.04 1.69 1.27 1ghkA5 LYS 30 HD3 0.01 0.04 0.00 -0.04 1.68 1.68 1ghkA5 LYS 30 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1ghkA5 LYS 30 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 1ghkA5 ARG 31 H 0.01 0.04 0.06 -0.55 8.46 8.02 1ghkA5 ARG 31 HA 0.00 -0.01 0.07 -0.75 4.34 3.64 1ghkA5 ARG 31 HB2 0.00 -0.17 0.02 -0.04 1.90 1.71 1ghkA5 ARG 31 HB3 0.00 0.03 0.01 -0.04 1.80 1.80 1ghkA5 ARG 31 HG2 -0.00 0.06 -0.30 -0.04 1.67 1.38 1ghkA5 ARG 31 HG3 -0.00 -0.03 -0.10 -0.04 1.67 1.50 1ghkA5 ARG 31 HD2 0.00 0.06 -0.13 -0.04 3.22 3.11 1ghkA5 ARG 31 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.11 1ghkA5 ASP 32 H -0.01 0.28 0.14 -0.55 8.40 8.27 1ghkA5 ASP 32 HA -0.01 -0.03 0.31 -0.75 4.63 4.14 1ghkA5 ASP 32 HB2 -0.01 -0.09 -0.29 -0.04 2.71 2.28 1ghkA5 ASP 32 HB3 -0.01 0.24 0.32 -0.04 2.70 3.22 1ghkA5 GLU 33 H -0.02 0.07 0.01 -0.55 8.60 8.12 1ghkA5 GLU 33 HA -0.04 0.08 0.83 -0.75 4.29 4.41 1ghkA5 GLU 33 HB2 -0.01 0.22 -0.18 -0.04 2.09 2.07 1ghkA5 GLU 33 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.98 1ghkA5 GLU 33 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1ghkA5 GLU 33 HG3 -0.04 -0.08 0.07 -0.04 2.34 2.26 1ghkA5 LEU 34 H -0.09 0.13 0.09 -0.55 8.37 7.95 1ghkA5 LEU 34 HA -0.11 -0.04 0.27 -0.75 4.35 3.72 1ghkA5 LEU 34 HB2 -0.21 0.03 0.08 -0.04 1.64 1.50 1ghkA5 LEU 34 HB3 -0.36 0.04 -0.02 -0.04 1.64 1.26 1ghkA5 LEU 34 HG -0.61 -0.01 -0.10 -0.04 1.64 0.88 1ghkA5 LEU 34 HD13 -0.12 0.01 -0.10 -0.04 0.93 0.68 1ghkA5 LEU 34 HD23 -0.67 0.02 -0.06 -0.04 0.89 0.13 1ghkA5 ILE 35 H -0.13 0.10 0.26 -0.55 8.25 7.93 1ghkA5 ILE 35 HA 0.07 0.15 0.83 -0.75 4.18 4.47 1ghkA5 ILE 35 HB -0.02 0.18 0.04 -0.04 1.89 2.04 1ghkA5 ILE 35 HG12 -0.01 0.03 -0.45 -0.04 1.49 1.01 1ghkA5 ILE 35 HG13 0.03 -0.09 -0.24 -0.04 1.21 0.86 1ghkA5 ILE 35 HG23 0.15 -0.03 -0.15 -0.04 0.93 0.86 1ghkA5 ILE 35 HD13 0.07 0.01 -0.01 -0.04 0.88 0.90 1ghkA5 VAL 36 H -0.07 0.30 0.33 -0.55 8.24 8.25 1ghkA5 VAL 36 HA -0.22 0.11 0.70 -0.75 4.13 3.97 1ghkA5 VAL 36 HB -1.64 0.17 -0.13 -0.04 2.12 0.48 1ghkA5 VAL 36 HG13 -0.42 -0.02 -0.14 -0.04 0.97 0.35 1ghkA5 VAL 36 HG23 -1.38 0.03 -0.13 -0.04 0.95 -0.57 1ghkA5 ASP 37 H -0.27 0.37 0.32 -0.55 8.40 8.27 1ghkA5 ASP 37 HA -0.05 0.06 0.90 -0.75 4.63 4.79 1ghkA5 ASP 37 HB2 -0.08 -0.07 0.21 -0.04 2.71 2.73 1ghkA5 ASP 37 HB3 -0.03 0.18 0.12 -0.04 2.70 2.92 1ghkA5 ILE 38 H -0.05 0.37 0.06 -0.55 8.25 8.08 1ghkA5 ILE 38 HA -0.07 0.08 0.90 -0.75 4.18 4.33 1ghkA5 ILE 38 HB -0.01 -0.06 -0.13 -0.04 1.89 1.66 1ghkA5 ILE 38 HG12 -0.06 -0.06 -0.32 -0.04 1.49 1.00 1ghkA5 ILE 38 HG13 -0.02 0.05 -0.20 -0.04 1.21 1.00 1ghkA5 ILE 38 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 1ghkA5 ILE 38 HD13 -0.13 0.05 -0.40 -0.04 0.88 0.36 1ghkA5 GLU 39 H -0.02 0.37 0.10 -0.55 8.60 8.51 1ghkA5 GLU 39 HA -0.02 0.14 1.09 -0.75 4.29 4.74 1ghkA5 GLU 39 HB2 -0.03 0.32 0.03 -0.04 2.09 2.37 1ghkA5 GLU 39 HB3 -0.03 -0.02 0.07 -0.04 1.99 1.97 1ghkA5 GLU 39 HG2 -0.03 -0.08 -0.00 -0.04 2.34 2.19 1ghkA5 GLU 39 HG3 -0.02 0.01 0.00 -0.04 2.34 2.28 1ghkA5 THR 40 H -0.02 0.51 0.19 -0.55 8.28 8.40 1ghkA5 THR 40 HA -0.08 0.20 0.90 -0.75 4.39 4.66 1ghkA5 THR 40 HB -0.02 -0.14 0.12 -0.04 4.32 4.24 1ghkA5 THR 40 HG23 -0.02 0.03 0.03 -0.04 1.22 1.22 1ghkA5 ASP 41 H -0.06 0.10 0.14 -0.55 8.40 8.03 1ghkA5 ASP 41 HA -0.06 0.10 0.38 -0.75 4.63 4.30 1ghkA5 ASP 41 HB2 -0.05 0.03 0.15 -0.04 2.71 2.80 1ghkA5 ASP 41 HB3 -0.03 -0.16 0.18 -0.04 2.70 2.65 1ghkA5 LYS 42 H -0.02 0.00 -0.06 -0.55 8.42 7.79 1ghkA5 LYS 42 HA -0.02 0.29 0.77 -0.75 4.32 4.60 1ghkA5 LYS 42 HB2 -0.01 -0.06 0.03 -0.04 1.87 1.79 1ghkA5 LYS 42 HB3 -0.01 0.01 0.18 -0.04 1.79 1.93 1ghkA5 LYS 42 HG2 -0.02 0.17 -0.71 -0.04 1.46 0.85 1ghkA5 LYS 42 HG3 -0.01 -0.05 -0.11 -0.04 1.46 1.24 1ghkA5 LYS 42 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.60 1ghkA5 LYS 42 HD3 -0.01 0.03 0.07 -0.04 1.68 1.72 1ghkA5 LYS 42 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1ghkA5 LYS 42 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 1ghkA5 VAL 43 H -0.02 0.06 -0.19 -0.55 8.24 7.54 1ghkA5 VAL 43 HA -0.01 0.26 0.88 -0.75 4.13 4.51 1ghkA5 VAL 43 HB -0.01 -0.08 -0.06 -0.04 2.12 1.94 1ghkA5 VAL 43 HG13 -0.00 0.04 0.01 -0.04 0.97 0.98 1ghkA5 VAL 43 HG23 -0.01 0.02 -0.20 -0.04 0.95 0.73 1ghkA5 VAL 44 H -0.01 0.21 0.13 -0.55 8.24 8.02 1ghkA5 VAL 44 HA -0.02 0.23 1.09 -0.75 4.13 4.68 1ghkA5 VAL 44 HB -0.01 0.03 -0.07 -0.04 2.12 2.03 1ghkA5 VAL 44 HG13 -0.01 -0.02 0.10 -0.04 0.97 1.00 1ghkA5 VAL 44 HG23 -0.01 0.04 -0.06 -0.04 0.95 0.87 1ghkA5 MET 45 H -0.01 0.48 0.23 -0.55 8.47 8.62 1ghkA5 MET 45 HA -0.01 0.20 0.86 -0.75 4.52 4.81 1ghkA5 MET 45 HB2 -0.01 -0.04 0.01 -0.04 2.15 2.06 1ghkA5 MET 45 HB3 -0.01 0.02 0.14 -0.04 2.03 2.14 1ghkA5 MET 45 HG2 0.00 -0.08 -0.25 -0.04 2.63 2.26 1ghkA5 MET 45 HG3 0.01 0.02 -0.09 -0.04 2.56 2.46 1ghkA5 MET 45 HE3 0.00 0.01 0.00 -0.04 2.10 2.08 1ghkA5 GLU 46 H -0.02 0.23 0.22 -0.55 8.60 8.49 1ghkA5 GLU 46 HA -0.03 0.11 0.94 -0.75 4.29 4.55 1ghkA5 GLU 46 HB2 -0.04 -0.05 -0.03 -0.04 2.09 1.93 1ghkA5 GLU 46 HB3 -0.02 0.09 -0.12 -0.04 1.99 1.90 1ghkA5 GLU 46 HG2 -0.02 -0.06 0.13 -0.04 2.34 2.35 1ghkA5 GLU 46 HG3 -0.03 -0.02 -0.11 -0.04 2.34 2.15 1ghkA5 VAL 47 H -0.05 0.19 0.11 -0.55 8.24 7.93 1ghkA5 VAL 47 HA -0.04 0.19 0.97 -0.75 4.13 4.50 1ghkA5 VAL 47 HB -0.12 -0.06 0.31 -0.04 2.12 2.21 1ghkA5 VAL 47 HG13 -0.04 0.00 -0.12 -0.04 0.97 0.77 1ghkA5 VAL 47 HG23 -0.08 -0.05 -0.32 -0.04 0.95 0.46 1ghkA5 LEU 48 H -0.03 0.21 0.02 -0.55 8.37 8.03 1ghkA5 LEU 48 HA -0.05 0.07 0.66 -0.75 4.35 4.28 1ghkA5 LEU 48 HB2 -0.04 -0.04 -0.10 -0.04 1.64 1.41 1ghkA5 LEU 48 HB3 -0.02 0.04 -0.10 -0.04 1.64 1.52 1ghkA5 LEU 48 HG -0.03 0.11 -0.36 -0.04 1.64 1.31 1ghkA5 LEU 48 HD13 -0.04 -0.01 -0.29 -0.04 0.93 0.55 1ghkA5 LEU 48 HD23 -0.02 -0.04 -0.11 -0.04 0.89 0.68 1ghkA5 ALA 49 H -0.01 0.48 0.05 -0.55 8.40 8.37 1ghkA5 ALA 49 HA 0.01 0.09 0.47 -0.75 4.34 4.15 1ghkA5 ALA 49 HB3 0.02 0.05 -0.07 -0.04 1.41 1.37 1ghkA5 GLU 50 H 0.01 0.22 0.08 -0.55 8.60 8.36 1ghkA5 GLU 50 HA -0.00 0.13 0.72 -0.75 4.29 4.38 1ghkA5 GLU 50 HB2 0.00 0.01 0.07 -0.04 2.09 2.14 1ghkA5 GLU 50 HB3 0.00 0.03 0.13 -0.04 1.99 2.11 1ghkA5 GLU 50 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.36 1ghkA5 GLU 50 HG3 -0.00 0.01 -0.08 -0.04 2.34 2.22 1ghkA5 ALA 51 H 0.01 0.09 -0.49 -0.55 8.40 7.46 1ghkA5 ALA 51 HA 0.01 -0.02 0.42 -0.75 4.34 3.99 1ghkA5 ALA 51 HB3 0.01 0.04 -0.15 -0.04 1.41 1.27 1ghkA5 ASP 52 H 0.01 0.06 0.10 -0.55 8.40 8.02 1ghkA5 ASP 52 HA 0.01 0.11 0.26 -0.75 4.63 4.25 1ghkA5 ASP 52 HB2 0.01 -0.22 0.28 -0.04 2.71 2.74 1ghkA5 ASP 52 HB3 0.01 -0.01 0.13 -0.04 2.70 2.79 1ghkA5 GLY 53 H 0.01 0.41 0.30 -0.55 8.43 8.61 1ghkA5 GLY 53 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 1ghkA5 GLY 53 HA3 0.02 0.27 0.63 -0.51 4.01 4.42 1ghkA5 VAL 54 H 0.02 0.31 0.14 -0.55 8.24 8.16 1ghkA5 VAL 54 HA 0.02 0.14 1.03 -0.75 4.13 4.58 1ghkA5 VAL 54 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 1ghkA5 VAL 54 HG13 0.01 0.12 -0.03 -0.04 0.97 1.03 1ghkA5 VAL 54 HG23 0.01 -0.03 -0.15 -0.04 0.95 0.74 1ghkA5 ILE 55 H 0.03 0.19 0.12 -0.55 8.25 8.05 1ghkA5 ILE 55 HA 0.05 -0.01 0.38 -0.75 4.18 3.84 1ghkA5 ILE 55 HB 0.02 -0.18 0.14 -0.04 1.89 1.84 1ghkA5 ILE 55 HG12 0.12 -0.01 -0.07 -0.04 1.49 1.49 1ghkA5 ILE 55 HG13 0.09 0.04 -0.03 -0.04 1.21 1.26 1ghkA5 ILE 55 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.71 1ghkA5 ILE 55 HD13 0.22 0.01 -0.27 -0.04 0.88 0.81 1ghkA5 ALA 56 H 0.02 0.22 0.28 -0.55 8.40 8.37 1ghkA5 ALA 56 HA -0.01 0.19 0.80 -0.75 4.34 4.56 1ghkA5 ALA 56 HB3 0.00 -0.08 0.08 -0.04 1.41 1.38 1ghkA5 GLU 57 H -0.03 0.03 0.20 -0.55 8.60 8.25 1ghkA5 GLU 57 HA -0.11 0.06 0.45 -0.75 4.29 3.94 1ghkA5 GLU 57 HB2 -0.04 -0.06 -0.45 -0.04 2.09 1.50 1ghkA5 GLU 57 HB3 -0.06 -0.01 -0.13 -0.04 1.99 1.75 1ghkA5 GLU 57 HG2 -0.08 -0.00 0.07 -0.04 2.34 2.29 1ghkA5 GLU 57 HG3 -0.06 0.20 0.25 -0.04 2.34 2.68 1ghkA5 ILE 58 H -0.26 0.18 0.18 -0.55 8.25 7.80 1ghkA5 ILE 58 HA -0.18 0.36 1.07 -0.75 4.18 4.67 1ghkA5 ILE 58 HB -0.62 0.02 0.21 -0.04 1.89 1.45 1ghkA5 ILE 58 HG12 -0.70 -0.09 0.06 -0.04 1.49 0.72 1ghkA5 ILE 58 HG13 -2.51 0.03 0.02 -0.04 1.21 -1.29 1ghkA5 ILE 58 HG23 -0.63 0.08 0.06 -0.04 0.93 0.40 1ghkA5 ILE 58 HD13 -0.34 -0.01 -0.21 -0.04 0.88 0.28 1ghkA5 VAL 59 H -0.04 0.33 0.18 -0.55 8.24 8.16 1ghkA5 VAL 59 HA -0.05 0.12 0.66 -0.75 4.13 4.11 1ghkA5 VAL 59 HB 0.01 0.10 0.12 -0.04 2.12 2.32 1ghkA5 VAL 59 HG13 -0.00 -0.02 0.03 -0.04 0.97 0.94 1ghkA5 VAL 59 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.78 1ghkA5 LYS 60 H 0.02 0.05 0.14 -0.55 8.42 8.07 1ghkA5 LYS 60 HA 0.03 0.14 0.68 -0.75 4.32 4.42 1ghkA5 LYS 60 HB2 0.14 -0.05 0.12 -0.04 1.87 2.04 1ghkA5 LYS 60 HB3 0.17 0.02 -0.08 -0.04 1.79 1.86 1ghkA5 LYS 60 HG2 0.10 0.04 -0.03 -0.04 1.46 1.53 1ghkA5 LYS 60 HG3 0.06 -0.01 0.10 -0.04 1.46 1.57 1ghkA5 LYS 60 HD2 0.06 -0.02 -0.09 -0.04 1.69 1.60 1ghkA5 LYS 60 HD3 0.07 -0.06 -0.05 -0.04 1.68 1.60 1ghkA5 LYS 60 HE2 0.03 0.07 -0.03 -0.04 2.99 3.01 1ghkA5 LYS 60 HE3 0.03 -0.00 -0.09 -0.04 2.99 2.89 1ghkA5 ASN 61 H 0.06 0.12 0.15 -0.55 8.53 8.31 1ghkA5 ASN 61 HA -0.00 0.21 0.88 -0.75 4.76 5.10 1ghkA5 ASN 61 HB2 0.02 -0.03 0.05 -0.04 2.88 2.88 1ghkA5 ASN 61 HB3 0.03 0.08 0.01 -0.04 2.79 2.86 1ghkA5 ASN 61 HD21 -0.01 -0.04 -0.15 -0.04 7.03 6.79 1ghkA5 ASN 61 HD22 -0.04 0.03 -0.11 -0.04 7.74 7.59 1ghkA5 GLU 62 H 0.13 0.15 0.12 -0.55 8.60 8.45 1ghkA5 GLU 62 HA 0.18 -0.03 0.30 -0.75 4.29 3.98 1ghkA5 GLU 62 HB2 0.08 0.06 0.05 -0.04 2.09 2.25 1ghkA5 GLU 62 HB3 0.09 0.07 0.01 -0.04 1.99 2.12 1ghkA5 GLU 62 HG2 0.25 -0.27 0.11 -0.04 2.34 2.39 1ghkA5 GLU 62 HG3 0.41 -0.02 0.10 -0.04 2.34 2.79 1ghkA5 GLY 63 H 0.05 0.16 0.04 -0.55 8.43 8.14 1ghkA5 GLY 63 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 1ghkA5 GLY 63 HA3 0.03 0.12 0.67 -0.51 4.01 4.32 1ghkA5 ASP 64 H 0.06 0.28 -0.23 -0.55 8.40 7.96 1ghkA5 ASP 64 HA 0.03 0.12 0.63 -0.75 4.63 4.66 1ghkA5 ASP 64 HB2 0.04 -0.01 0.09 -0.04 2.71 2.79 1ghkA5 ASP 64 HB3 0.07 0.25 0.19 -0.04 2.70 3.17 1ghkA5 THR 65 H 0.03 0.09 0.21 -0.55 8.28 8.07 1ghkA5 THR 65 HA 0.02 0.20 1.01 -0.75 4.39 4.87 1ghkA5 THR 65 HB 0.01 0.01 0.11 -0.04 4.32 4.40 1ghkA5 THR 65 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.14 1ghkA5 VAL 66 H 0.04 0.53 0.20 -0.55 8.24 8.46 1ghkA5 VAL 66 HA 0.10 0.17 0.92 -0.75 4.13 4.56 1ghkA5 VAL 66 HB 0.16 0.04 0.02 -0.04 2.12 2.30 1ghkA5 VAL 66 HG13 0.09 0.01 -0.30 -0.04 0.97 0.73 1ghkA5 VAL 66 HG23 0.27 -0.01 -0.19 -0.04 0.95 0.99 1ghkA5 LEU 67 H 0.12 0.11 0.15 -0.55 8.37 8.20 1ghkA5 LEU 67 HA 0.24 0.25 0.91 -0.75 4.35 4.99 1ghkA5 LEU 67 HB2 0.08 -0.02 0.02 -0.04 1.64 1.67 1ghkA5 LEU 67 HB3 0.07 0.07 -0.15 -0.04 1.64 1.60 1ghkA5 LEU 67 HG 0.11 0.09 0.14 -0.04 1.64 1.94 1ghkA5 LEU 67 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.89 1ghkA5 LEU 67 HD23 0.06 0.01 0.02 -0.04 0.89 0.93 1ghkA5 SER 68 H 0.18 0.22 0.10 -0.55 8.46 8.41 1ghkA5 SER 68 HA -0.39 0.13 0.39 -0.75 4.49 3.86 1ghkA5 SER 68 HB2 -0.07 -0.01 0.14 -0.04 3.95 3.97 1ghkA5 SER 68 HB3 0.05 0.01 0.20 -0.04 3.93 4.15 1ghkA5 GLY 69 H -0.14 0.21 0.21 -0.55 8.43 8.16 1ghkA5 GLY 69 HA2 -0.05 0.06 0.26 -0.51 4.01 3.76 1ghkA5 GLY 69 HA3 -0.03 0.19 0.80 -0.51 4.01 4.45 1ghkA5 GLU 70 H -0.00 0.36 0.09 -0.55 8.60 8.50 1ghkA5 GLU 70 HA 0.03 0.12 0.57 -0.75 4.29 4.25 1ghkA5 GLU 70 HB2 0.06 -0.07 0.10 -0.04 2.09 2.15 1ghkA5 GLU 70 HB3 0.07 0.00 0.24 -0.04 1.99 2.26 1ghkA5 GLU 70 HG2 0.07 0.00 0.01 -0.04 2.34 2.38 1ghkA5 GLU 70 HG3 0.06 0.05 -0.48 -0.04 2.34 1.93 1ghkA5 LEU 71 H 0.03 0.20 0.18 -0.55 8.37 8.23 1ghkA5 LEU 71 HA 0.04 0.05 0.63 -0.75 4.35 4.32 1ghkA5 LEU 71 HB2 0.02 0.06 0.10 -0.04 1.64 1.78 1ghkA5 LEU 71 HB3 0.02 0.01 0.16 -0.04 1.64 1.80 1ghkA5 LEU 71 HG 0.04 0.01 -0.03 -0.04 1.64 1.61 1ghkA5 LEU 71 HD13 0.02 0.01 -0.05 -0.04 0.93 0.86 1ghkA5 LEU 71 HD23 0.03 -0.02 -0.25 -0.04 0.89 0.61 1ghkA5 LEU 72 H 0.09 0.50 0.38 -0.55 8.37 8.80 1ghkA5 LEU 72 HA 0.13 0.02 0.71 -0.75 4.35 4.46 1ghkA5 LEU 72 HB2 0.26 0.11 0.07 -0.04 1.64 2.04 1ghkA5 LEU 72 HB3 0.37 -0.07 0.08 -0.04 1.64 1.98 1ghkA5 LEU 72 HG 0.11 0.14 0.10 -0.04 1.64 1.94 1ghkA5 LEU 72 HD13 0.11 -0.02 -0.12 -0.04 0.93 0.85 1ghkA5 LEU 72 HD23 0.13 -0.01 -0.15 -0.04 0.89 0.82 1ghkA5 GLY 73 H 0.10 0.20 0.10 -0.55 8.43 8.29 1ghkA5 GLY 73 HA2 0.03 0.24 0.41 -0.51 4.01 4.18 1ghkA5 GLY 73 HA3 0.09 0.06 0.53 -0.51 4.01 4.19 1ghkA5 LYS 74 H 0.04 0.15 0.25 -0.55 8.42 8.31 1ghkA5 LYS 74 HA 0.06 -0.03 0.82 -0.75 4.32 4.42 1ghkA5 LYS 74 HB2 0.03 0.20 0.15 -0.04 1.87 2.21 1ghkA5 LYS 74 HB3 0.03 -0.02 -0.16 -0.04 1.79 1.60 1ghkA5 LYS 74 HG2 0.02 -0.15 0.08 -0.04 1.46 1.36 1ghkA5 LYS 74 HG3 0.02 0.13 -0.28 -0.04 1.46 1.29 1ghkA5 LYS 74 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.55 1ghkA5 LYS 74 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1ghkA5 LYS 74 HE2 0.01 0.00 -0.06 -0.04 2.99 2.89 1ghkA5 LYS 74 HE3 0.02 0.12 -0.06 -0.04 2.99 3.03 1ghkA5 LEU 75 H 0.04 0.46 0.23 -0.55 8.37 8.56 1ghkA5 LEU 75 HA 0.05 -0.02 0.69 -0.75 4.35 4.31 1ghkA5 LEU 75 HB2 0.05 -0.10 -0.02 -0.04 1.64 1.53 1ghkA5 LEU 75 HB3 0.03 -0.11 0.08 -0.04 1.64 1.60 1ghkA5 LEU 75 HG 0.03 0.20 -0.02 -0.04 1.64 1.81 1ghkA5 LEU 75 HD13 0.05 -0.06 -0.27 -0.04 0.93 0.61 1ghkA5 LEU 75 HD23 0.03 0.03 -0.12 -0.04 0.89 0.78 1ghkA5 THR 76 H 0.02 0.30 0.13 -0.55 8.28 8.18 1ghkA5 THR 76 HA 0.01 0.07 0.68 -0.75 4.39 4.40 1ghkA5 THR 76 HB 0.01 -0.08 0.20 -0.04 4.32 4.41 1ghkA5 THR 76 HG23 0.01 -0.01 0.12 -0.04 1.22 1.29 1ghkA5 GLU 77 H 0.01 0.05 0.15 -0.55 8.60 8.27 1ghkA5 GLU 77 HA 0.01 0.13 0.44 -0.75 4.29 4.12 1ghkA5 GLU 77 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 1ghkA5 GLU 77 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 1ghkA5 GLU 77 HG2 0.01 0.04 0.06 -0.04 2.34 2.40 1ghkA5 GLU 77 HG3 0.01 -0.01 0.12 -0.04 2.34 2.41 1ghkA5 GLY 78 H 0.01 0.11 0.06 -0.55 8.43 8.06 1ghkA5 GLY 78 HA2 0.01 -0.00 0.32 -0.51 4.01 3.82 1ghkA5 GLY 78 HA3 0.01 0.16 0.65 -0.51 4.01 4.32 1ghkA5 GLY 79 H 0.01 0.26 -0.07 -0.55 8.43 8.08 1ghkA5 GLY 79 HA2 0.01 0.07 0.20 -0.51 4.01 3.78 1ghkA5 GLY 79 HA3 0.00 0.09 0.30 -0.51 4.01 3.89