============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 35 0.900 69.566 27.825 65.212 -99.200 -91.000 HIS 53 0.900 56.878 37.068 96.725 -99.200 -91.000 PHE 56 1.000 52.713 30.393 89.820 -99.200 -91.000 TRP 67 1.040 57.121 27.727 71.983 -99.200 -91.000 TRP6 67 1.020 59.130 26.925 72.913 -99.200 -91.000 TYR 69 0.840 48.938 21.164 72.974 -99.200 -91.000 HIS 105 0.900 74.015 26.634 78.271 -99.200 -91.000 TYR 107 0.840 73.486 32.507 82.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2chtJ1 MET 2 HA 0.01 -0.10 0.14 -0.75 4.52 3.81 2chtJ1 MET 2 HB2 0.01 -0.06 0.08 -0.04 2.15 2.13 2chtJ1 MET 2 HB3 0.01 0.07 -0.01 -0.04 2.03 2.06 2chtJ1 MET 2 HG2 0.01 0.00 0.22 -0.04 2.63 2.82 2chtJ1 MET 2 HG3 0.01 -0.03 0.11 -0.04 2.56 2.60 2chtJ1 MET 2 HE3 0.02 0.01 0.08 -0.04 2.10 2.16 2chtJ1 ILE 3 H 0.01 0.19 0.21 -0.55 8.25 8.10 2chtJ1 ILE 3 HA 0.02 0.40 0.90 -0.75 4.18 4.75 2chtJ1 ILE 3 HB 0.01 -0.09 0.11 -0.04 1.89 1.89 2chtJ1 ILE 3 HG12 0.00 -0.05 -0.08 -0.04 1.49 1.33 2chtJ1 ILE 3 HG13 0.01 0.09 -0.13 -0.04 1.21 1.13 2chtJ1 ILE 3 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 2chtJ1 ILE 3 HD13 0.00 -0.00 -0.26 -0.04 0.88 0.58 2chtJ1 ARG 4 H 0.03 0.77 0.41 -0.55 8.46 9.12 2chtJ1 ARG 4 HA 0.04 0.08 0.78 -0.75 4.34 4.48 2chtJ1 ARG 4 HB2 0.04 0.00 -0.03 -0.04 1.90 1.87 2chtJ1 ARG 4 HB3 0.06 0.04 0.03 -0.04 1.80 1.89 2chtJ1 ARG 4 HG2 0.03 0.05 -0.43 -0.04 1.67 1.28 2chtJ1 ARG 4 HG3 0.03 0.12 -0.17 -0.04 1.67 1.61 2chtJ1 ARG 4 HD2 0.04 -0.04 -0.00 -0.04 3.22 3.18 2chtJ1 ARG 4 HD3 0.03 0.04 0.08 -0.04 3.22 3.33 2chtJ1 GLY 5 H 0.05 0.15 0.16 -0.55 8.43 8.24 2chtJ1 GLY 5 HA2 0.05 0.32 1.03 -0.51 4.01 4.90 2chtJ1 GLY 5 HA3 0.04 -0.04 0.28 -0.51 4.01 3.78 2chtJ1 ILE 6 H 0.07 0.70 0.22 -0.55 8.25 8.69 2chtJ1 ILE 6 HA 0.29 0.18 0.85 -0.75 4.18 4.75 2chtJ1 ILE 6 HB 0.08 -0.11 0.18 -0.04 1.89 2.00 2chtJ1 ILE 6 HG12 0.07 0.06 -0.19 -0.04 1.49 1.39 2chtJ1 ILE 6 HG13 0.08 -0.03 -0.29 -0.04 1.21 0.92 2chtJ1 ILE 6 HG23 0.09 0.03 -0.04 -0.04 0.93 0.97 2chtJ1 ILE 6 HD13 0.06 0.00 -0.11 -0.04 0.88 0.79 2chtJ1 ARG 7 H -0.01 0.18 -0.02 -0.55 8.46 8.05 2chtJ1 ARG 7 HA -0.05 0.23 0.85 -0.75 4.34 4.60 2chtJ1 ARG 7 HB2 -0.42 0.01 0.07 -0.04 1.90 1.51 2chtJ1 ARG 7 HB3 -0.10 0.01 -0.08 -0.04 1.80 1.59 2chtJ1 ARG 7 HG2 -0.11 -0.03 -0.03 -0.04 1.67 1.45 2chtJ1 ARG 7 HG3 -0.07 -0.01 -0.01 -0.04 1.67 1.54 2chtJ1 ARG 7 HD2 -0.05 0.09 0.23 -0.04 3.22 3.46 2chtJ1 ARG 7 HD3 -0.03 -0.07 0.00 -0.04 3.22 3.08 2chtJ1 GLY 8 H -0.18 0.42 0.25 -0.55 8.43 8.37 2chtJ1 GLY 8 HA2 -0.46 0.21 0.55 -0.51 4.01 3.80 2chtJ1 GLY 8 HA3 -0.19 -0.00 0.30 -0.51 4.01 3.61 2chtJ1 ALA 9 H -0.36 0.71 0.49 -0.55 8.40 8.70 2chtJ1 ALA 9 HA -0.12 0.20 0.84 -0.75 4.34 4.50 2chtJ1 ALA 9 HB3 -0.04 0.00 0.03 -0.04 1.41 1.36 2chtJ1 THR 10 H -0.04 0.61 0.41 -0.55 8.28 8.72 2chtJ1 THR 10 HA -0.01 0.12 0.45 -0.75 4.39 4.20 2chtJ1 THR 10 HB -0.05 0.07 -0.20 -0.04 4.32 4.10 2chtJ1 THR 10 HG23 -0.04 0.06 -0.18 -0.04 1.22 1.02 2chtJ1 THR 11 H -0.01 0.17 0.19 -0.55 8.28 8.09 2chtJ1 THR 11 HA -0.01 0.40 1.12 -0.75 4.39 5.15 2chtJ1 THR 11 HB -0.00 0.16 0.05 -0.04 4.32 4.49 2chtJ1 THR 11 HG23 0.01 0.02 -0.31 -0.04 1.22 0.90 2chtJ1 VAL 12 H -0.01 0.62 0.32 -0.55 8.24 8.62 2chtJ1 VAL 12 HA -0.01 0.15 0.90 -0.75 4.13 4.41 2chtJ1 VAL 12 HB -0.01 -0.02 0.09 -0.04 2.12 2.14 2chtJ1 VAL 12 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.68 2chtJ1 VAL 12 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 2chtJ1 GLU 13 H -0.01 0.12 0.14 -0.55 8.60 8.31 2chtJ1 GLU 13 HA -0.00 0.17 0.73 -0.75 4.29 4.44 2chtJ1 GLU 13 HB2 -0.01 0.00 0.13 -0.04 2.09 2.18 2chtJ1 GLU 13 HB3 -0.01 -0.04 0.14 -0.04 1.99 2.04 2chtJ1 GLU 13 HG2 -0.00 0.01 0.02 -0.04 2.34 2.32 2chtJ1 GLU 13 HG3 -0.00 0.00 -0.07 -0.04 2.34 2.23 2chtJ1 ARG 14 H -0.01 0.12 0.09 -0.55 8.46 8.11 2chtJ1 ARG 14 HA -0.00 0.27 0.86 -0.75 4.34 4.72 2chtJ1 ARG 14 HB2 -0.01 -0.09 -0.09 -0.04 1.90 1.67 2chtJ1 ARG 14 HB3 -0.00 0.07 -0.04 -0.04 1.80 1.78 2chtJ1 ARG 14 HG2 -0.00 0.14 -0.29 -0.04 1.67 1.48 2chtJ1 ARG 14 HG3 -0.00 -0.06 -0.12 -0.04 1.67 1.44 2chtJ1 ARG 14 HD2 -0.00 0.05 -0.04 -0.04 3.22 3.19 2chtJ1 ARG 14 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.15 2chtJ1 ASP 15 H -0.00 0.26 0.08 -0.55 8.40 8.19 2chtJ1 ASP 15 HA -0.02 0.07 0.65 -0.75 4.63 4.58 2chtJ1 ASP 15 HB2 0.00 0.13 0.17 -0.04 2.71 2.97 2chtJ1 ASP 15 HB3 0.01 0.05 0.27 -0.04 2.70 3.00 2chtJ1 THR 16 H -0.01 0.31 0.14 -0.55 8.28 8.17 2chtJ1 THR 16 HA -0.01 0.32 0.75 -0.75 4.39 4.69 2chtJ1 THR 16 HB -0.01 0.03 0.13 -0.04 4.32 4.44 2chtJ1 THR 16 HG23 -0.01 0.04 -0.23 -0.04 1.22 0.98 2chtJ1 GLU 17 H -0.01 0.27 0.07 -0.55 8.60 8.38 2chtJ1 GLU 17 HA -0.02 0.08 0.45 -0.75 4.29 4.05 2chtJ1 GLU 17 HB2 -0.02 0.15 0.07 -0.04 2.09 2.25 2chtJ1 GLU 17 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.04 2chtJ1 GLU 17 HG2 -0.01 -0.05 -0.26 -0.04 2.34 1.98 2chtJ1 GLU 17 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.25 2chtJ1 GLU 18 H -0.01 0.13 -0.08 -0.55 8.60 8.09 2chtJ1 GLU 18 HA -0.01 0.11 0.15 -0.75 4.29 3.78 2chtJ1 GLU 18 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 2chtJ1 GLU 18 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.97 2chtJ1 GLU 18 HG2 -0.01 -0.00 -0.15 -0.04 2.34 2.13 2chtJ1 GLU 18 HG3 -0.01 0.05 0.02 -0.04 2.34 2.35 2chtJ1 GLU 19 H -0.01 0.03 -0.30 -0.55 8.60 7.77 2chtJ1 GLU 19 HA -0.01 0.10 0.36 -0.75 4.29 3.98 2chtJ1 GLU 19 HB2 -0.01 -0.05 0.17 -0.04 2.09 2.16 2chtJ1 GLU 19 HB3 -0.01 0.06 0.09 -0.04 1.99 2.09 2chtJ1 GLU 19 HG2 -0.01 0.05 0.10 -0.04 2.34 2.43 2chtJ1 GLU 19 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 2chtJ1 ILE 20 H -0.02 0.38 -0.11 -0.55 8.25 7.94 2chtJ1 ILE 20 HA -0.02 0.02 0.27 -0.75 4.18 3.70 2chtJ1 ILE 20 HB -0.02 0.12 0.15 -0.04 1.89 2.10 2chtJ1 ILE 20 HG12 -0.03 0.00 0.01 -0.04 1.49 1.43 2chtJ1 ILE 20 HG13 -0.02 -0.02 0.15 -0.04 1.21 1.28 2chtJ1 ILE 20 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.68 2chtJ1 ILE 20 HD13 -0.04 0.01 -0.02 -0.04 0.88 0.78 2chtJ1 LEU 21 H -0.02 0.55 -0.16 -0.55 8.37 8.20 2chtJ1 LEU 21 HA -0.02 0.03 0.28 -0.75 4.35 3.88 2chtJ1 LEU 21 HB2 -0.01 0.07 0.02 -0.04 1.64 1.67 2chtJ1 LEU 21 HB3 -0.02 0.03 -0.03 -0.04 1.64 1.59 2chtJ1 LEU 21 HG -0.01 0.04 -0.09 -0.04 1.64 1.54 2chtJ1 LEU 21 HD13 -0.00 0.02 -0.12 -0.04 0.93 0.78 2chtJ1 LEU 21 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.68 2chtJ1 GLN 22 H -0.02 0.47 -0.17 -0.55 8.47 8.20 2chtJ1 GLN 22 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.85 2chtJ1 GLN 22 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 2chtJ1 GLN 22 HA -0.03 0.03 0.34 -0.75 4.36 3.95 2chtJ1 GLN 22 HB2 -0.02 0.06 0.15 -0.04 2.15 2.30 2chtJ1 GLN 22 HB3 -0.02 0.07 0.25 -0.04 2.02 2.28 2chtJ1 GLN 22 HG2 -0.02 -0.02 -0.11 -0.04 2.40 2.20 2chtJ1 GLN 22 HG3 -0.02 -0.00 0.03 -0.04 2.39 2.36 2chtJ1 LYS 23 H -0.03 0.71 0.02 -0.55 8.42 8.57 2chtJ1 LYS 23 HA -0.03 0.04 0.45 -0.75 4.32 4.02 2chtJ1 LYS 23 HB2 -0.02 0.05 0.03 -0.04 1.87 1.89 2chtJ1 LYS 23 HB3 -0.03 -0.06 0.10 -0.04 1.79 1.76 2chtJ1 LYS 23 HG2 -0.02 0.07 0.14 -0.04 1.46 1.61 2chtJ1 LYS 23 HG3 -0.02 0.01 0.13 -0.04 1.46 1.54 2chtJ1 LYS 23 HD2 -0.02 -0.01 0.09 -0.04 1.69 1.71 2chtJ1 LYS 23 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 2chtJ1 LYS 23 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 2chtJ1 LYS 23 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 2chtJ1 THR 24 H -0.04 0.52 -0.27 -0.55 8.28 7.94 2chtJ1 THR 24 HA -0.05 0.01 0.52 -0.75 4.39 4.12 2chtJ1 THR 24 HB -0.04 0.09 0.12 -0.04 4.32 4.45 2chtJ1 THR 24 HG23 -0.05 -0.00 -0.14 -0.04 1.22 0.99 2chtJ1 LYS 25 H -0.06 0.53 -0.12 -0.55 8.42 8.22 2chtJ1 LYS 25 HA -0.12 0.05 0.24 -0.75 4.32 3.74 2chtJ1 LYS 25 HB2 -0.06 0.08 0.12 -0.04 1.87 1.98 2chtJ1 LYS 25 HB3 -0.06 0.04 0.13 -0.04 1.79 1.86 2chtJ1 LYS 25 HG2 -0.09 -0.04 -0.09 -0.04 1.46 1.19 2chtJ1 LYS 25 HG3 -0.11 0.04 0.01 -0.04 1.46 1.35 2chtJ1 LYS 25 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.56 2chtJ1 LYS 25 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.53 2chtJ1 LYS 25 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 2chtJ1 LYS 25 HE3 -0.06 -0.02 -0.06 -0.04 2.99 2.81 2chtJ1 GLN 26 H -0.06 0.46 -0.11 -0.55 8.47 8.22 2chtJ1 GLN 26 HE21 -0.02 -0.09 -0.04 -0.04 6.97 6.78 2chtJ1 GLN 26 HE22 -0.03 -0.01 0.02 -0.04 7.69 7.63 2chtJ1 GLN 26 HA -0.06 0.04 0.40 -0.75 4.36 3.99 2chtJ1 GLN 26 HB2 -0.04 0.06 0.19 -0.04 2.15 2.31 2chtJ1 GLN 26 HB3 -0.04 -0.02 -0.00 -0.04 2.02 1.91 2chtJ1 GLN 26 HG2 -0.03 -0.02 0.03 -0.04 2.40 2.34 2chtJ1 GLN 26 HG3 -0.04 -0.01 0.04 -0.04 2.39 2.34 2chtJ1 LEU 27 H -0.06 0.47 -0.17 -0.55 8.37 8.06 2chtJ1 LEU 27 HA -0.07 -0.02 0.34 -0.75 4.35 3.85 2chtJ1 LEU 27 HB2 -0.06 -0.02 0.08 -0.04 1.64 1.60 2chtJ1 LEU 27 HB3 -0.07 0.11 0.16 -0.04 1.64 1.79 2chtJ1 LEU 27 HG -0.09 0.03 -0.28 -0.04 1.64 1.26 2chtJ1 LEU 27 HD13 -0.11 -0.02 0.04 -0.04 0.93 0.80 2chtJ1 LEU 27 HD23 -0.08 -0.03 -0.19 -0.04 0.89 0.55 2chtJ1 LEU 28 H -0.11 0.62 -0.21 -0.55 8.37 8.11 2chtJ1 LEU 28 HA -0.15 -0.01 0.33 -0.75 4.35 3.76 2chtJ1 LEU 28 HB2 -0.22 0.13 0.12 -0.04 1.64 1.64 2chtJ1 LEU 28 HB3 -0.37 -0.03 0.01 -0.04 1.64 1.21 2chtJ1 LEU 28 HG -0.12 0.11 0.03 -0.04 1.64 1.62 2chtJ1 LEU 28 HD13 -0.17 -0.02 -0.19 -0.04 0.93 0.51 2chtJ1 LEU 28 HD23 -0.13 -0.02 -0.07 -0.04 0.89 0.63 2chtJ1 GLU 29 H -0.14 0.63 -0.12 -0.55 8.60 8.42 2chtJ1 GLU 29 HA -0.14 -0.02 0.35 -0.75 4.29 3.71 2chtJ1 GLU 29 HB2 -0.08 0.11 0.20 -0.04 2.09 2.27 2chtJ1 GLU 29 HB3 -0.07 -0.07 0.05 -0.04 1.99 1.86 2chtJ1 GLU 29 HG2 -0.13 -0.05 0.04 -0.04 2.34 2.15 2chtJ1 GLU 29 HG3 -0.16 0.17 0.11 -0.04 2.34 2.43 2chtJ1 LYS 30 H -0.08 0.64 -0.11 -0.55 8.42 8.33 2chtJ1 LYS 30 HA -0.05 -0.01 0.46 -0.75 4.32 3.96 2chtJ1 LYS 30 HB2 -0.05 0.07 0.10 -0.04 1.87 1.95 2chtJ1 LYS 30 HB3 -0.04 0.04 0.05 -0.04 1.79 1.78 2chtJ1 LYS 30 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.34 2chtJ1 LYS 30 HG3 -0.03 0.00 0.05 -0.04 1.46 1.44 2chtJ1 LYS 30 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 2chtJ1 LYS 30 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 2chtJ1 LYS 30 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2chtJ1 LYS 30 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 2chtJ1 ILE 31 H -0.08 0.51 -0.20 -0.55 8.25 7.93 2chtJ1 ILE 31 HA -0.04 0.06 0.40 -0.75 4.18 3.85 2chtJ1 ILE 31 HB -0.07 0.15 0.21 -0.04 1.89 2.14 2chtJ1 ILE 31 HG12 -0.02 0.04 0.05 -0.04 1.49 1.51 2chtJ1 ILE 31 HG13 -0.06 0.04 0.04 -0.04 1.21 1.19 2chtJ1 ILE 31 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.74 2chtJ1 ILE 31 HD13 -0.04 -0.03 -0.16 -0.04 0.88 0.61 2chtJ1 ILE 32 H -0.08 0.66 0.03 -0.55 8.25 8.31 2chtJ1 ILE 32 HA 0.07 -0.07 0.30 -0.75 4.18 3.73 2chtJ1 ILE 32 HB -0.07 0.04 0.14 -0.04 1.89 1.96 2chtJ1 ILE 32 HG12 0.08 -0.03 -0.04 -0.04 1.49 1.47 2chtJ1 ILE 32 HG13 -0.12 0.05 0.08 -0.04 1.21 1.17 2chtJ1 ILE 32 HG23 0.16 0.03 -0.06 -0.04 0.93 1.02 2chtJ1 ILE 32 HD13 -0.65 -0.03 -0.23 -0.04 0.88 -0.07 2chtJ1 GLU 33 H -0.06 0.55 -0.19 -0.55 8.60 8.37 2chtJ1 GLU 33 HA -0.05 0.01 0.45 -0.75 4.29 3.94 2chtJ1 GLU 33 HB2 -0.03 -0.04 0.13 -0.04 2.09 2.11 2chtJ1 GLU 33 HB3 -0.06 0.12 0.24 -0.04 1.99 2.24 2chtJ1 GLU 33 HG2 -0.05 0.04 -0.13 -0.04 2.34 2.15 2chtJ1 GLU 33 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.25 2chtJ1 GLU 34 H -0.10 0.54 -0.02 -0.55 8.60 8.48 2chtJ1 GLU 34 HA -0.16 -0.05 0.22 -0.75 4.29 3.54 2chtJ1 GLU 34 HB2 -0.07 0.41 0.30 -0.04 2.09 2.69 2chtJ1 GLU 34 HB3 -0.07 -0.02 0.03 -0.04 1.99 1.88 2chtJ1 GLU 34 HG2 -0.03 -0.06 -0.03 -0.04 2.34 2.17 2chtJ1 GLU 34 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.28 2chtJ1 ASN 35 H -0.18 0.28 -0.59 -0.55 8.53 7.50 2chtJ1 ASN 35 HD21 -0.03 0.47 0.14 -0.04 7.03 7.56 2chtJ1 ASN 35 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 2chtJ1 ASN 35 HA -0.07 0.18 0.98 -0.75 4.76 5.10 2chtJ1 ASN 35 HB2 -0.01 0.06 -0.03 -0.04 2.88 2.87 2chtJ1 ASN 35 HB3 0.02 -0.07 0.06 -0.04 2.79 2.76 2chtJ1 HIS 36 H -0.31 0.35 -0.01 -0.55 8.41 7.90 2chtJ1 HIS 36 HA 0.05 0.10 0.41 -0.75 4.63 4.43 2chtJ1 HIS 36 HB2 0.03 0.03 0.17 -0.04 3.26 3.44 2chtJ1 HIS 36 HB3 0.03 -0.09 0.16 -0.04 3.20 3.25 2chtJ1 HIS 36 HD2 0.02 -0.08 0.05 -0.04 6.97 6.91 2chtJ1 HIS 36 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.64 2chtJ1 THR 37 H 0.09 0.19 -0.11 -0.55 8.28 7.90 2chtJ1 THR 37 HA 0.09 0.06 0.38 -0.75 4.39 4.17 2chtJ1 THR 37 HB 0.30 -0.08 -0.02 -0.04 4.32 4.48 2chtJ1 THR 37 HG23 0.16 0.01 -0.22 -0.04 1.22 1.13 2chtJ1 LYS 38 H 0.03 0.18 0.21 -0.55 8.42 8.28 2chtJ1 LYS 38 HA 0.03 0.23 0.87 -0.75 4.32 4.69 2chtJ1 LYS 38 HB2 -0.02 -0.00 0.16 -0.04 1.87 1.96 2chtJ1 LYS 38 HB3 -0.05 -0.07 0.07 -0.04 1.79 1.70 2chtJ1 LYS 38 HG2 0.04 0.17 -0.05 -0.04 1.46 1.57 2chtJ1 LYS 38 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 2chtJ1 LYS 38 HD2 0.02 -0.07 0.04 -0.04 1.69 1.64 2chtJ1 LYS 38 HD3 0.05 0.09 0.11 -0.04 1.68 1.89 2chtJ1 LYS 38 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.94 2chtJ1 LYS 38 HE3 0.06 -0.05 -0.02 -0.04 2.99 2.95 2chtJ1 PRO 39 HA -1.36 0.08 0.19 -0.51 4.44 2.85 2chtJ1 PRO 39 HB2 -0.87 0.10 -0.19 -0.04 2.28 1.29 2chtJ1 PRO 39 HB3 -2.55 0.04 -0.05 -0.04 2.02 -0.58 2chtJ1 PRO 39 HG2 -0.29 0.02 0.01 -0.04 2.03 1.73 2chtJ1 PRO 39 HG3 -0.31 0.04 0.05 -0.04 2.03 1.76 2chtJ1 PRO 39 HD2 -0.12 0.09 0.20 -0.04 3.68 3.81 2chtJ1 PRO 39 HD3 -0.09 0.22 0.16 -0.04 3.65 3.90 2chtJ1 GLU 40 H -0.23 0.07 -0.47 -0.55 8.60 7.42 2chtJ1 GLU 40 HA -0.15 0.22 0.67 -0.75 4.29 4.27 2chtJ1 GLU 40 HB2 -0.08 0.04 0.10 -0.04 2.09 2.11 2chtJ1 GLU 40 HB3 -0.10 -0.00 0.05 -0.04 1.99 1.90 2chtJ1 GLU 40 HG2 -0.08 0.04 -0.13 -0.04 2.34 2.13 2chtJ1 GLU 40 HG3 -0.06 0.01 -0.03 -0.04 2.34 2.22 2chtJ1 ASP 41 H -0.16 0.55 -0.20 -0.55 8.40 8.04 2chtJ1 ASP 41 HA -0.05 0.20 0.90 -0.75 4.63 4.92 2chtJ1 ASP 41 HB2 -0.03 0.05 0.11 -0.04 2.71 2.80 2chtJ1 ASP 41 HB3 -0.01 -0.01 0.29 -0.04 2.70 2.93 2chtJ1 VAL 42 H -0.15 0.25 -0.43 -0.55 8.24 7.37 2chtJ1 VAL 42 HA -0.00 0.11 0.80 -0.75 4.13 4.29 2chtJ1 VAL 42 HB -0.18 0.17 0.13 -0.04 2.12 2.20 2chtJ1 VAL 42 HG13 0.11 -0.03 -0.08 -0.04 0.97 0.93 2chtJ1 VAL 42 HG23 -0.17 -0.02 -0.14 -0.04 0.95 0.58 2chtJ1 VAL 43 H 0.00 0.54 0.40 -0.55 8.24 8.63 2chtJ1 VAL 43 HA -0.01 0.03 0.55 -0.75 4.13 3.94 2chtJ1 VAL 43 HB 0.01 0.03 0.13 -0.04 2.12 2.26 2chtJ1 VAL 43 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.83 2chtJ1 VAL 43 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.81 2chtJ1 GLN 44 H 0.03 0.39 0.23 -0.55 8.47 8.57 2chtJ1 GLN 44 HE21 0.01 -0.02 -0.13 -0.04 6.97 6.79 2chtJ1 GLN 44 HE22 0.01 -0.04 -0.18 -0.04 7.69 7.44 2chtJ1 GLN 44 HA 0.03 0.21 0.54 -0.75 4.36 4.39 2chtJ1 GLN 44 HB2 0.02 -0.03 -0.01 -0.04 2.15 2.09 2chtJ1 GLN 44 HB3 0.01 0.16 -0.12 -0.04 2.02 2.04 2chtJ1 GLN 44 HG2 0.02 -0.13 -0.24 -0.04 2.40 2.01 2chtJ1 GLN 44 HG3 0.02 -0.03 -0.48 -0.04 2.39 1.86 2chtJ1 MET 45 H 0.04 0.62 0.30 -0.55 8.47 8.88 2chtJ1 MET 45 HA 0.05 0.25 1.09 -0.75 4.52 5.15 2chtJ1 MET 45 HB2 0.12 0.00 -0.18 -0.04 2.15 2.05 2chtJ1 MET 45 HB3 0.07 -0.04 0.10 -0.04 2.03 2.11 2chtJ1 MET 45 HG2 0.03 0.10 -0.09 -0.04 2.63 2.63 2chtJ1 MET 45 HG3 0.07 -0.02 0.01 -0.04 2.56 2.57 2chtJ1 MET 45 HE3 0.24 0.01 -0.08 -0.04 2.10 2.23 2chtJ1 LEU 46 H 0.02 0.62 0.39 -0.55 8.37 8.85 2chtJ1 LEU 46 HA 0.00 0.28 0.91 -0.75 4.35 4.78 2chtJ1 LEU 46 HB2 0.00 -0.03 0.07 -0.04 1.64 1.65 2chtJ1 LEU 46 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 2chtJ1 LEU 46 HG 0.01 -0.01 -0.14 -0.04 1.64 1.45 2chtJ1 LEU 46 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 2chtJ1 LEU 46 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 2chtJ1 LEU 47 H -0.00 0.50 0.30 -0.55 8.37 8.62 2chtJ1 LEU 47 HA -0.01 0.19 0.80 -0.75 4.35 4.58 2chtJ1 LEU 47 HB2 0.01 -0.09 0.04 -0.04 1.64 1.56 2chtJ1 LEU 47 HB3 0.01 0.03 -0.01 -0.04 1.64 1.62 2chtJ1 LEU 47 HG -0.00 0.17 -0.35 -0.04 1.64 1.42 2chtJ1 LEU 47 HD13 0.01 -0.03 -0.24 -0.04 0.93 0.62 2chtJ1 LEU 47 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 2chtJ1 SER 48 H -0.01 0.68 0.29 -0.55 8.46 8.88 2chtJ1 SER 48 HA 0.02 0.24 0.94 -0.75 4.49 4.94 2chtJ1 SER 48 HB2 0.00 -0.03 -0.05 -0.04 3.95 3.84 2chtJ1 SER 48 HB3 0.00 0.00 -0.11 -0.04 3.93 3.79 2chtJ1 ALA 49 H 0.01 0.47 0.36 -0.55 8.40 8.69 2chtJ1 ALA 49 HA -0.02 0.24 0.58 -0.75 4.34 4.39 2chtJ1 ALA 49 HB3 -0.03 0.00 0.16 -0.04 1.41 1.50 2chtJ1 THR 50 H -0.03 0.42 0.27 -0.55 8.28 8.40 2chtJ1 THR 50 HA -0.02 0.18 0.69 -0.75 4.39 4.49 2chtJ1 THR 50 HB -0.02 -0.01 0.08 -0.04 4.32 4.33 2chtJ1 THR 50 HG23 -0.01 0.11 0.05 -0.04 1.22 1.34 2chtJ1 PRO 51 HA -0.11 0.19 0.43 -0.51 4.44 4.44 2chtJ1 PRO 51 HB2 0.05 0.04 0.16 -0.04 2.28 2.49 2chtJ1 PRO 51 HB3 0.02 0.06 0.15 -0.04 2.02 2.21 2chtJ1 PRO 51 HG2 0.01 0.01 -0.03 -0.04 2.03 1.98 2chtJ1 PRO 51 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2chtJ1 PRO 51 HD2 -0.01 0.04 0.18 -0.04 3.68 3.85 2chtJ1 PRO 51 HD3 -0.01 0.37 0.21 -0.04 3.65 4.18 2chtJ1 ASP 52 H -0.09 0.06 -0.72 -0.55 8.40 7.11 2chtJ1 ASP 52 HA 0.07 0.25 0.85 -0.75 4.63 5.04 2chtJ1 ASP 52 HB2 0.00 0.00 0.10 -0.04 2.71 2.78 2chtJ1 ASP 52 HB3 0.02 0.07 0.01 -0.04 2.70 2.76 2chtJ1 LEU 53 H -0.28 0.40 0.00 -0.55 8.37 7.94 2chtJ1 LEU 53 HA -0.10 0.11 0.91 -0.75 4.35 4.51 2chtJ1 LEU 53 HB2 -0.14 0.14 0.13 -0.04 1.64 1.73 2chtJ1 LEU 53 HB3 -0.09 -0.08 0.05 -0.04 1.64 1.47 2chtJ1 LEU 53 HG -0.07 -0.11 -0.08 -0.04 1.64 1.33 2chtJ1 LEU 53 HD13 -0.04 0.01 -0.16 -0.04 0.93 0.70 2chtJ1 LEU 53 HD23 -0.04 0.03 -0.14 -0.04 0.89 0.71 2chtJ1 HIS 54 H -0.03 0.04 0.15 -0.55 8.41 8.02 2chtJ1 HIS 54 HA -0.09 0.24 0.71 -0.75 4.63 4.74 2chtJ1 HIS 54 HB2 -0.04 -0.01 -0.07 -0.04 3.26 3.10 2chtJ1 HIS 54 HB3 -0.06 0.02 0.05 -0.04 3.20 3.16 2chtJ1 HIS 54 HD2 -0.02 0.01 -0.36 -0.04 6.97 6.56 2chtJ1 HIS 54 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.64 2chtJ1 ALA 55 H -0.05 -0.01 0.05 -0.55 8.40 7.84 2chtJ1 ALA 55 HA -0.03 0.15 -0.07 -0.75 4.34 3.65 2chtJ1 ALA 55 HB3 -0.02 -0.00 -0.26 -0.04 1.41 1.09 2chtJ1 VAL 56 H -0.10 0.23 -0.04 -0.55 8.24 7.78 2chtJ1 VAL 56 HA -0.14 0.16 0.49 -0.75 4.13 3.88 2chtJ1 VAL 56 HB -0.04 -0.01 -0.35 -0.04 2.12 1.68 2chtJ1 VAL 56 HG13 -0.02 -0.00 -0.21 -0.04 0.97 0.70 2chtJ1 VAL 56 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 2chtJ1 PHE 57 H 0.05 0.19 0.07 -0.55 8.34 8.10 2chtJ1 PHE 57 HA -0.01 0.23 0.66 -0.75 4.62 4.75 2chtJ1 PHE 57 HB2 -0.00 -0.01 0.12 -0.04 3.15 3.21 2chtJ1 PHE 57 HB3 -0.01 -0.06 -0.05 -0.04 3.06 2.90 2chtJ1 PHE 57 HD2 -0.00 -0.00 -0.01 -0.04 7.28 7.23 2chtJ1 PHE 57 HE2 0.01 0.03 -0.05 -0.04 7.38 7.33 2chtJ1 PHE 57 HZ 0.01 0.03 -0.04 -0.04 7.32 7.28 2chtJ1 PRO 58 HA 0.02 0.04 0.23 -0.51 4.44 4.22 2chtJ1 PRO 58 HB2 0.03 0.05 -0.03 -0.04 2.28 2.28 2chtJ1 PRO 58 HB3 0.00 0.06 0.01 -0.04 2.02 2.05 2chtJ1 PRO 58 HG2 0.03 0.18 -0.03 -0.04 2.03 2.17 2chtJ1 PRO 58 HG3 0.01 0.01 0.01 -0.04 2.03 2.02 2chtJ1 PRO 58 HD2 0.15 0.11 0.10 -0.04 3.68 4.00 2chtJ1 PRO 58 HD3 0.09 0.29 0.20 -0.04 3.65 4.19 2chtJ1 ALA 59 H 0.08 0.13 -0.42 -0.55 8.40 7.64 2chtJ1 ALA 59 HA 0.01 0.08 0.20 -0.75 4.34 3.88 2chtJ1 ALA 59 HB3 -0.01 0.03 -0.12 -0.04 1.41 1.28 2chtJ1 LYS 60 H 0.08 0.58 -0.45 -0.55 8.42 8.08 2chtJ1 LYS 60 HA 0.03 0.09 0.42 -0.75 4.32 4.10 2chtJ1 LYS 60 HB2 0.09 -0.03 0.10 -0.04 1.87 2.00 2chtJ1 LYS 60 HB3 0.05 0.01 0.04 -0.04 1.79 1.84 2chtJ1 LYS 60 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.32 2chtJ1 LYS 60 HG3 0.03 0.03 0.05 -0.04 1.46 1.53 2chtJ1 LYS 60 HD2 0.07 0.02 0.02 -0.04 1.69 1.75 2chtJ1 LYS 60 HD3 0.04 -0.07 0.01 -0.04 1.68 1.61 2chtJ1 LYS 60 HE2 0.02 0.04 -0.01 -0.04 2.99 3.00 2chtJ1 LYS 60 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 2chtJ1 ALA 61 H 0.01 0.54 -0.16 -0.55 8.40 8.24 2chtJ1 ALA 61 HA -0.02 0.04 0.39 -0.75 4.34 3.99 2chtJ1 ALA 61 HB3 -0.04 0.00 0.06 -0.04 1.41 1.40 2chtJ1 VAL 62 H -0.01 0.34 -0.47 -0.55 8.24 7.55 2chtJ1 VAL 62 HA -0.11 0.02 0.28 -0.75 4.13 3.56 2chtJ1 VAL 62 HB 0.03 0.14 0.08 -0.04 2.12 2.33 2chtJ1 VAL 62 HG13 0.16 0.02 -0.08 -0.04 0.97 1.03 2chtJ1 VAL 62 HG23 -0.00 -0.04 -0.04 -0.04 0.95 0.83 2chtJ1 ARG 63 H 0.00 0.25 -0.33 -0.55 8.46 7.84 2chtJ1 ARG 63 HA 0.05 0.10 0.05 -0.75 4.34 3.79 2chtJ1 ARG 63 HB2 0.00 0.08 0.00 -0.04 1.90 1.94 2chtJ1 ARG 63 HB3 -0.00 -0.04 0.04 -0.04 1.80 1.75 2chtJ1 ARG 63 HG2 -0.00 0.07 -0.05 -0.04 1.67 1.65 2chtJ1 ARG 63 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 2chtJ1 ARG 63 HD2 -0.02 0.01 0.01 -0.04 3.22 3.17 2chtJ1 ARG 63 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 2chtJ1 GLU 64 H -0.03 0.30 -0.72 -0.55 8.60 7.60 2chtJ1 GLU 64 HA -0.01 0.03 0.55 -0.75 4.29 4.10 2chtJ1 GLU 64 HB2 -0.05 0.29 0.10 -0.04 2.09 2.38 2chtJ1 GLU 64 HB3 -0.04 -0.08 0.00 -0.04 1.99 1.84 2chtJ1 GLU 64 HG2 -0.02 -0.04 -0.00 -0.04 2.34 2.24 2chtJ1 GLU 64 HG3 -0.02 0.01 -0.07 -0.04 2.34 2.22 2chtJ1 LEU 65 H -0.07 0.46 -0.20 -0.55 8.37 8.01 2chtJ1 LEU 65 HA -0.06 -0.00 0.59 -0.75 4.35 4.11 2chtJ1 LEU 65 HB2 -0.43 0.12 0.15 -0.04 1.64 1.44 2chtJ1 LEU 65 HB3 -0.48 0.01 0.03 -0.04 1.64 1.16 2chtJ1 LEU 65 HG -0.28 0.01 0.03 -0.04 1.64 1.37 2chtJ1 LEU 65 HD13 -0.88 -0.01 -0.01 -0.04 0.93 -0.01 2chtJ1 LEU 65 HD23 -0.26 -0.00 -0.01 -0.04 0.89 0.58 2chtJ1 SER 66 H 0.08 0.11 0.17 -0.55 8.46 8.28 2chtJ1 SER 66 HA 0.10 0.06 0.40 -0.75 4.49 4.31 2chtJ1 SER 66 HB2 0.09 -0.00 0.16 -0.04 3.95 4.15 2chtJ1 SER 66 HB3 0.08 -0.01 0.06 -0.04 3.93 4.02 2chtJ1 GLY 67 H 0.10 0.16 0.12 -0.55 8.43 8.26 2chtJ1 GLY 67 HA2 0.04 0.01 0.37 -0.51 4.01 3.92 2chtJ1 GLY 67 HA3 0.03 0.18 0.63 -0.51 4.01 4.35 2chtJ1 TRP 68 H 0.48 0.44 -0.65 -0.55 7.97 7.69 2chtJ1 TRP 68 HE1 0.00 0.03 -0.02 -0.04 10.20 10.17 2chtJ1 TRP 68 HA 0.00 0.09 0.20 -0.75 4.62 4.16 2chtJ1 TRP 68 HB2 -0.02 0.34 0.03 -0.04 3.23 3.53 2chtJ1 TRP 68 HB3 -0.02 -0.05 0.09 -0.04 3.23 3.21 2chtJ1 TRP 68 HD1 -0.00 0.30 -0.43 -0.04 7.22 7.05 2chtJ1 TRP 68 HE3 -0.00 -0.00 -0.03 -0.04 7.59 7.51 2chtJ1 TRP 68 HZ2 0.00 0.11 -0.14 -0.04 7.44 7.37 2chtJ1 TRP 68 HZ3 -0.00 -0.01 -0.09 -0.04 7.13 7.00 2chtJ1 TRP 68 HH2 0.00 -0.00 -0.18 -0.04 7.19 6.97 2chtJ1 GLN 69 H -0.01 0.06 -0.63 -0.55 8.47 7.34 2chtJ1 GLN 69 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.87 2chtJ1 GLN 69 HE22 -0.15 -0.02 -0.02 -0.04 7.69 7.46 2chtJ1 GLN 69 HA -0.10 0.07 0.36 -0.75 4.36 3.94 2chtJ1 GLN 69 HB2 -0.16 -0.01 0.04 -0.04 2.15 1.99 2chtJ1 GLN 69 HB3 -0.43 -0.00 -0.01 -0.04 2.02 1.54 2chtJ1 GLN 69 HG2 -0.80 0.05 -0.18 -0.04 2.40 1.43 2chtJ1 GLN 69 HG3 -0.25 -0.01 0.04 -0.04 2.39 2.14 2chtJ1 TYR 70 H -0.10 0.16 -0.33 -0.55 8.29 7.46 2chtJ1 TYR 70 HA -0.01 0.19 0.80 -0.75 4.56 4.79 2chtJ1 TYR 70 HB2 -0.07 0.04 -0.00 -0.04 3.06 2.99 2chtJ1 TYR 70 HB3 -0.04 0.02 0.10 -0.04 2.98 3.01 2chtJ1 TYR 70 HD2 -0.03 0.05 -0.00 -0.04 7.15 7.13 2chtJ1 TYR 70 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.74 2chtJ1 VAL 71 H 0.04 0.29 -0.32 -0.55 8.24 7.70 2chtJ1 VAL 71 HA 0.01 0.21 0.51 -0.75 4.13 4.10 2chtJ1 VAL 71 HB 0.20 0.04 0.08 -0.04 2.12 2.40 2chtJ1 VAL 71 HG13 0.15 0.02 -0.15 -0.04 0.97 0.95 2chtJ1 VAL 71 HG23 -0.29 0.00 0.02 -0.04 0.95 0.65 2chtJ1 PRO 72 HA 0.02 0.02 0.60 -0.51 4.44 4.58 2chtJ1 PRO 72 HB2 0.02 -0.11 0.17 -0.04 2.28 2.31 2chtJ1 PRO 72 HB3 0.01 -0.03 0.11 -0.04 2.02 2.08 2chtJ1 PRO 72 HG2 0.01 0.21 0.24 -0.04 2.03 2.45 2chtJ1 PRO 72 HG3 0.02 0.01 0.15 -0.04 2.03 2.17 2chtJ1 PRO 72 HD2 0.02 0.06 0.14 -0.04 3.68 3.86 2chtJ1 PRO 72 HD3 0.02 0.27 0.33 -0.04 3.65 4.23 2chtJ1 VAL 73 H 0.01 0.24 0.26 -0.55 8.24 8.20 2chtJ1 VAL 73 HA 0.02 0.43 1.05 -0.75 4.13 4.87 2chtJ1 VAL 73 HB -0.00 -0.12 -0.10 -0.04 2.12 1.85 2chtJ1 VAL 73 HG13 0.06 0.00 -0.17 -0.04 0.97 0.82 2chtJ1 VAL 73 HG23 0.01 0.04 -0.04 -0.04 0.95 0.91 2chtJ1 THR 74 H -0.01 0.54 0.34 -0.55 8.28 8.59 2chtJ1 THR 74 HA -0.11 0.01 0.34 -0.75 4.39 3.88 2chtJ1 THR 74 HB -0.05 0.14 -0.11 -0.04 4.32 4.26 2chtJ1 THR 74 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 2chtJ1 CYS 75 H -0.14 0.16 0.21 -0.55 8.50 8.18 2chtJ1 CYS 75 HA 0.00 0.37 1.01 -0.75 4.58 5.21 2chtJ1 CYS 75 HB2 0.01 0.00 0.06 -0.04 2.97 3.00 2chtJ1 CYS 75 HB3 0.11 0.08 0.14 -0.04 2.97 3.25 2chtJ1 MET 76 H 0.03 0.52 0.50 -0.55 8.47 8.98 2chtJ1 MET 76 HA 0.03 0.15 0.70 -0.75 4.52 4.64 2chtJ1 MET 76 HB2 0.01 0.04 -0.06 -0.04 2.15 2.10 2chtJ1 MET 76 HB3 0.01 0.04 0.11 -0.04 2.03 2.15 2chtJ1 MET 76 HG2 0.00 0.05 -0.36 -0.04 2.63 2.28 2chtJ1 MET 76 HG3 0.01 0.07 -0.26 -0.04 2.56 2.33 2chtJ1 MET 76 HE3 0.00 -0.02 -0.22 -0.04 2.10 1.82 2chtJ1 GLN 77 H 0.03 0.19 0.17 -0.55 8.47 8.32 2chtJ1 GLN 77 HE21 0.05 -0.01 0.02 -0.04 6.97 6.99 2chtJ1 GLN 77 HE22 0.05 -0.00 0.00 -0.04 7.69 7.70 2chtJ1 GLN 77 HA 0.02 0.24 1.10 -0.75 4.36 4.96 2chtJ1 GLN 77 HB2 0.03 -0.04 0.08 -0.04 2.15 2.19 2chtJ1 GLN 77 HB3 0.02 0.00 0.05 -0.04 2.02 2.05 2chtJ1 GLN 77 HG2 0.00 0.10 0.12 -0.04 2.40 2.58 2chtJ1 GLN 77 HG3 0.02 0.00 0.03 -0.04 2.39 2.39 2chtJ1 GLU 78 H 0.00 0.62 0.29 -0.55 8.60 8.96 2chtJ1 GLU 78 HA 0.01 0.06 0.54 -0.75 4.29 4.14 2chtJ1 GLU 78 HB2 0.00 -0.06 -0.08 -0.04 2.09 1.91 2chtJ1 GLU 78 HB3 -0.00 -0.03 -0.10 -0.04 1.99 1.81 2chtJ1 GLU 78 HG2 0.00 -0.02 -0.08 -0.04 2.34 2.20 2chtJ1 GLU 78 HG3 0.00 0.18 -0.16 -0.04 2.34 2.32 2chtJ1 MET 79 H 0.01 0.12 0.14 -0.55 8.47 8.19 2chtJ1 MET 79 HA 0.01 0.04 0.54 -0.75 4.52 4.36 2chtJ1 MET 79 HB2 0.01 0.05 0.04 -0.04 2.15 2.20 2chtJ1 MET 79 HB3 0.01 0.03 0.12 -0.04 2.03 2.15 2chtJ1 MET 79 HG2 0.01 -0.03 0.08 -0.04 2.63 2.65 2chtJ1 MET 79 HG3 0.01 -0.02 -0.13 -0.04 2.56 2.38 2chtJ1 MET 79 HE3 0.01 0.01 -0.07 -0.04 2.10 2.00 2chtJ1 ASP 80 H 0.01 0.17 0.21 -0.55 8.40 8.24 2chtJ1 ASP 80 HA 0.01 0.00 0.54 -0.75 4.63 4.43 2chtJ1 ASP 80 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 2chtJ1 ASP 80 HB3 0.01 -0.00 0.22 -0.04 2.70 2.89 2chtJ1 VAL 81 H 0.01 0.20 0.22 -0.55 8.24 8.12 2chtJ1 VAL 81 HA 0.00 0.12 0.68 -0.75 4.13 4.18 2chtJ1 VAL 81 HB 0.01 0.00 0.06 -0.04 2.12 2.14 2chtJ1 VAL 81 HG13 0.00 -0.02 -0.30 -0.04 0.97 0.62 2chtJ1 VAL 81 HG23 0.00 -0.00 -0.20 -0.04 0.95 0.71 2chtJ1 THR 82 H 0.00 0.18 0.14 -0.55 8.28 8.05 2chtJ1 THR 82 HA 0.00 0.05 0.52 -0.75 4.39 4.20 2chtJ1 THR 82 HB 0.00 0.03 0.12 -0.04 4.32 4.43 2chtJ1 THR 82 HG23 0.00 0.01 -0.00 -0.04 1.22 1.19 2chtJ1 GLY 83 H 0.00 0.16 0.18 -0.55 8.43 8.23 2chtJ1 GLY 83 HA2 0.00 -0.01 0.30 -0.51 4.01 3.79 2chtJ1 GLY 83 HA3 0.00 0.18 0.73 -0.51 4.01 4.41 2chtJ1 GLY 84 H 0.00 0.41 -0.26 -0.55 8.43 8.04 2chtJ1 GLY 84 HA2 0.01 0.09 0.57 -0.51 4.01 4.17 2chtJ1 GLY 84 HA3 0.01 0.01 0.28 -0.51 4.01 3.80 2chtJ1 LEU 85 H 0.01 0.15 0.10 -0.55 8.37 8.08 2chtJ1 LEU 85 HA 0.01 0.01 0.53 -0.75 4.35 4.14 2chtJ1 LEU 85 HB2 0.01 0.08 0.02 -0.04 1.64 1.72 2chtJ1 LEU 85 HB3 0.02 -0.04 0.11 -0.04 1.64 1.69 2chtJ1 LEU 85 HG 0.01 0.06 -0.32 -0.04 1.64 1.36 2chtJ1 LEU 85 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.79 2chtJ1 LEU 85 HD23 0.03 -0.02 -0.19 -0.04 0.89 0.68 2chtJ1 LYS 86 H 0.00 0.17 0.19 -0.55 8.42 8.23 2chtJ1 LYS 86 HA -0.00 0.01 0.52 -0.75 4.32 4.10 2chtJ1 LYS 86 HB2 0.00 0.03 0.04 -0.04 1.87 1.90 2chtJ1 LYS 86 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.77 2chtJ1 LYS 86 HG2 0.00 0.04 0.09 -0.04 1.46 1.54 2chtJ1 LYS 86 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 2chtJ1 LYS 86 HD2 0.00 -0.06 -0.03 -0.04 1.69 1.56 2chtJ1 LYS 86 HD3 0.00 0.03 -0.23 -0.04 1.68 1.44 2chtJ1 LYS 86 HE2 0.00 0.00 0.06 -0.04 2.99 3.01 2chtJ1 LYS 86 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 2chtJ1 LYS 87 H -0.01 0.08 0.14 -0.55 8.42 8.07 2chtJ1 LYS 87 HA -0.03 -0.02 0.21 -0.75 4.32 3.73 2chtJ1 LYS 87 HB2 -0.01 0.21 -0.02 -0.04 1.87 2.01 2chtJ1 LYS 87 HB3 -0.01 -0.09 0.14 -0.04 1.79 1.79 2chtJ1 LYS 87 HG2 -0.01 -0.03 -0.10 -0.04 1.46 1.27 2chtJ1 LYS 87 HG3 -0.01 -0.09 -0.13 -0.04 1.46 1.19 2chtJ1 LYS 87 HD2 -0.00 0.07 -0.05 -0.04 1.69 1.67 2chtJ1 LYS 87 HD3 -0.01 -0.02 -0.25 -0.04 1.68 1.36 2chtJ1 LYS 87 HE2 -0.00 0.09 0.04 -0.04 2.99 3.07 2chtJ1 LYS 87 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2chtJ1 CYS 88 H -0.02 0.03 -0.06 -0.55 8.50 7.91 2chtJ1 CYS 88 HA -0.01 0.33 0.87 -0.75 4.58 5.02 2chtJ1 CYS 88 HB2 0.00 0.07 -0.33 -0.04 2.97 2.68 2chtJ1 CYS 88 HB3 -0.00 -0.03 0.06 -0.04 2.97 2.96 2chtJ1 ILE 89 H -0.02 0.59 0.31 -0.55 8.25 8.58 2chtJ1 ILE 89 HA -0.02 0.23 0.90 -0.75 4.18 4.54 2chtJ1 ILE 89 HB -0.03 -0.04 0.03 -0.04 1.89 1.80 2chtJ1 ILE 89 HG12 -0.02 -0.02 -0.03 -0.04 1.49 1.38 2chtJ1 ILE 89 HG13 -0.02 0.02 0.01 -0.04 1.21 1.18 2chtJ1 ILE 89 HG23 -0.02 0.05 -0.10 -0.04 0.93 0.82 2chtJ1 ILE 89 HD13 -0.02 -0.02 -0.18 -0.04 0.88 0.62 2chtJ1 ARG 90 H -0.02 0.41 0.09 -0.55 8.46 8.40 2chtJ1 ARG 90 HA -0.07 0.23 1.05 -0.75 4.34 4.79 2chtJ1 ARG 90 HB2 -0.01 -0.12 0.06 -0.04 1.90 1.79 2chtJ1 ARG 90 HB3 -0.02 0.12 0.04 -0.04 1.80 1.89 2chtJ1 ARG 90 HG2 -0.01 0.07 0.02 -0.04 1.67 1.71 2chtJ1 ARG 90 HG3 -0.00 -0.11 -0.43 -0.04 1.67 1.08 2chtJ1 ARG 90 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 2chtJ1 ARG 90 HD3 0.05 0.05 -0.05 -0.04 3.22 3.22 2chtJ1 VAL 91 H -0.09 0.47 0.15 -0.55 8.24 8.22 2chtJ1 VAL 91 HA -0.02 0.18 0.85 -0.75 4.13 4.38 2chtJ1 VAL 91 HB -0.05 -0.08 -0.06 -0.04 2.12 1.88 2chtJ1 VAL 91 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.72 2chtJ1 VAL 91 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.86 2chtJ1 MET 92 H -0.00 0.55 0.17 -0.55 8.47 8.64 2chtJ1 MET 92 HA -0.01 0.18 0.57 -0.75 4.52 4.52 2chtJ1 MET 92 HB2 -0.01 0.05 -0.06 -0.04 2.15 2.09 2chtJ1 MET 92 HB3 0.00 -0.09 0.12 -0.04 2.03 2.02 2chtJ1 MET 92 HG2 0.00 -0.03 -0.08 -0.04 2.63 2.49 2chtJ1 MET 92 HG3 0.01 0.02 -0.28 -0.04 2.56 2.27 2chtJ1 MET 92 HE3 -0.01 -0.00 -0.07 -0.04 2.10 1.98 2chtJ1 MET 93 H 0.03 0.66 0.21 -0.55 8.47 8.82 2chtJ1 MET 93 HA 0.07 0.16 0.97 -0.75 4.52 4.97 2chtJ1 MET 93 HB2 0.06 -0.04 0.09 -0.04 2.15 2.22 2chtJ1 MET 93 HB3 0.08 -0.02 0.16 -0.04 2.03 2.21 2chtJ1 MET 93 HG2 0.13 0.03 -0.19 -0.04 2.63 2.56 2chtJ1 MET 93 HG3 0.17 0.04 0.03 -0.04 2.56 2.76 2chtJ1 MET 93 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 2chtJ1 THR 94 H 0.05 0.74 0.36 -0.55 8.28 8.88 2chtJ1 THR 94 HA 0.04 0.25 1.04 -0.75 4.39 4.96 2chtJ1 THR 94 HB 0.03 -0.04 0.19 -0.04 4.32 4.46 2chtJ1 THR 94 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.10 2chtJ1 VAL 95 H 0.04 0.73 0.34 -0.55 8.24 8.80 2chtJ1 VAL 95 HA 0.02 0.18 1.17 -0.75 4.13 4.74 2chtJ1 VAL 95 HB 0.04 0.07 -0.05 -0.04 2.12 2.14 2chtJ1 VAL 95 HG13 0.08 -0.04 -0.32 -0.04 0.97 0.64 2chtJ1 VAL 95 HG23 0.05 0.00 -0.17 -0.04 0.95 0.79 2chtJ1 GLN 96 H 0.01 0.59 0.33 -0.55 8.47 8.85 2chtJ1 GLN 96 HE21 -0.01 -0.05 0.03 -0.04 6.97 6.89 2chtJ1 GLN 96 HE22 -0.01 -0.00 0.10 -0.04 7.69 7.74 2chtJ1 GLN 96 HA 0.01 0.33 0.95 -0.75 4.36 4.89 2chtJ1 GLN 96 HB2 -0.00 -0.05 0.11 -0.04 2.15 2.16 2chtJ1 GLN 96 HB3 -0.01 -0.04 0.33 -0.04 2.02 2.26 2chtJ1 GLN 96 HG2 0.00 0.06 -0.18 -0.04 2.40 2.24 2chtJ1 GLN 96 HG3 -0.00 -0.01 0.00 -0.04 2.39 2.34 2chtJ1 THR 97 H 0.02 0.58 0.22 -0.55 8.28 8.56 2chtJ1 THR 97 HA 0.02 0.04 0.67 -0.75 4.39 4.36 2chtJ1 THR 97 HB 0.03 0.06 -0.34 -0.04 4.32 4.03 2chtJ1 THR 97 HG23 0.03 0.04 -0.17 -0.04 1.22 1.08 2chtJ1 ASP 98 H 0.01 0.11 0.13 -0.55 8.40 8.11 2chtJ1 ASP 98 HA 0.01 0.28 0.73 -0.75 4.63 4.89 2chtJ1 ASP 98 HB2 0.01 -0.03 0.06 -0.04 2.71 2.71 2chtJ1 ASP 98 HB3 0.01 -0.05 0.13 -0.04 2.70 2.75 2chtJ1 VAL 99 H 0.02 0.01 -0.09 -0.55 8.24 7.63 2chtJ1 VAL 99 HA 0.01 0.07 0.54 -0.75 4.13 4.00 2chtJ1 VAL 99 HB 0.03 -0.04 0.05 -0.04 2.12 2.12 2chtJ1 VAL 99 HG13 0.01 0.05 -0.18 -0.04 0.97 0.81 2chtJ1 VAL 99 HG23 0.04 -0.01 0.04 -0.04 0.95 0.98 2chtJ1 PRO 100 HA 0.02 0.11 0.46 -0.51 4.44 4.51 2chtJ1 PRO 100 HB2 0.01 -0.11 0.01 -0.04 2.28 2.16 2chtJ1 PRO 100 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2chtJ1 PRO 100 HG2 0.01 -0.03 0.01 -0.04 2.03 1.97 2chtJ1 PRO 100 HG3 0.01 0.05 0.06 -0.04 2.03 2.10 2chtJ1 PRO 100 HD2 0.01 0.06 0.25 -0.04 3.68 3.96 2chtJ1 PRO 100 HD3 0.01 0.30 0.23 -0.04 3.65 4.16 2chtJ1 GLN 101 H 0.02 0.15 0.13 -0.55 8.47 8.22 2chtJ1 GLN 101 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 2chtJ1 GLN 101 HE22 0.04 0.02 -0.05 -0.04 7.69 7.66 2chtJ1 GLN 101 HA 0.04 0.15 0.24 -0.75 4.36 4.03 2chtJ1 GLN 101 HB2 0.03 0.01 0.19 -0.04 2.15 2.34 2chtJ1 GLN 101 HB3 0.03 -0.02 0.12 -0.04 2.02 2.11 2chtJ1 GLN 101 HG2 0.06 0.03 0.02 -0.04 2.40 2.48 2chtJ1 GLN 101 HG3 0.05 0.03 0.08 -0.04 2.39 2.51 2chtJ1 ASP 102 H 0.02 0.05 -0.15 -0.55 8.40 7.77 2chtJ1 ASP 102 HA 0.03 0.16 0.40 -0.75 4.63 4.46 2chtJ1 ASP 102 HB2 0.01 0.05 0.13 -0.04 2.71 2.86 2chtJ1 ASP 102 HB3 0.02 -0.03 0.08 -0.04 2.70 2.74 2chtJ1 GLN 103 H 0.00 0.52 -0.66 -0.55 8.47 7.78 2chtJ1 GLN 103 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 2chtJ1 GLN 103 HE22 0.01 0.04 0.03 -0.04 7.69 7.73 2chtJ1 GLN 103 HA -0.02 0.16 0.77 -0.75 4.36 4.52 2chtJ1 GLN 103 HB2 0.00 0.07 -0.02 -0.04 2.15 2.16 2chtJ1 GLN 103 HB3 0.00 -0.02 0.12 -0.04 2.02 2.09 2chtJ1 GLN 103 HG2 0.00 0.03 -0.03 -0.04 2.40 2.37 2chtJ1 GLN 103 HG3 0.00 -0.10 -0.31 -0.04 2.39 1.94 2chtJ1 ILE 104 H -0.06 0.27 -0.21 -0.55 8.25 7.69 2chtJ1 ILE 104 HA -0.07 0.07 0.59 -0.75 4.18 4.02 2chtJ1 ILE 104 HB -0.17 0.03 0.10 -0.04 1.89 1.81 2chtJ1 ILE 104 HG12 0.01 0.10 -0.12 -0.04 1.49 1.43 2chtJ1 ILE 104 HG13 0.06 -0.04 -0.03 -0.04 1.21 1.17 2chtJ1 ILE 104 HG23 -0.07 0.03 -0.16 -0.04 0.93 0.68 2chtJ1 ILE 104 HD13 0.02 0.00 -0.16 -0.04 0.88 0.70 2chtJ1 ARG 105 H -0.11 0.18 0.09 -0.55 8.46 8.07 2chtJ1 ARG 105 HA -0.13 0.09 0.54 -0.75 4.34 4.09 2chtJ1 ARG 105 HB2 -0.06 0.02 0.09 -0.04 1.90 1.91 2chtJ1 ARG 105 HB3 -0.04 -0.06 -0.02 -0.04 1.80 1.63 2chtJ1 ARG 105 HG2 -0.05 0.02 -0.20 -0.04 1.67 1.41 2chtJ1 ARG 105 HG3 -0.03 0.21 0.08 -0.04 1.67 1.89 2chtJ1 ARG 105 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.18 2chtJ1 ARG 105 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 2chtJ1 HIS 106 H -0.08 0.20 0.16 -0.55 8.41 8.15 2chtJ1 HIS 106 HA 0.02 0.27 0.92 -0.75 4.63 5.10 2chtJ1 HIS 106 HB2 0.21 -0.07 0.12 -0.04 3.26 3.48 2chtJ1 HIS 106 HB3 0.23 -0.04 -0.11 -0.04 3.20 3.24 2chtJ1 HIS 106 HD2 0.08 0.08 0.02 -0.04 6.97 7.10 2chtJ1 HIS 106 HE1 0.04 0.24 0.10 -0.04 7.75 8.08 2chtJ1 VAL 107 H -0.00 0.41 0.23 -0.55 8.24 8.33 2chtJ1 VAL 107 HA 0.08 0.09 0.76 -0.75 4.13 4.31 2chtJ1 VAL 107 HB -0.06 0.03 0.17 -0.04 2.12 2.22 2chtJ1 VAL 107 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.77 2chtJ1 VAL 107 HG23 -0.01 0.03 -0.29 -0.04 0.95 0.64 2chtJ1 TYR 108 H 0.25 0.29 0.15 -0.55 8.29 8.43 2chtJ1 TYR 108 HA 0.00 0.13 0.93 -0.75 4.56 4.87 2chtJ1 TYR 108 HB2 0.01 0.07 0.20 -0.04 3.06 3.29 2chtJ1 TYR 108 HB3 0.00 0.05 -0.30 -0.04 2.98 2.70 2chtJ1 TYR 108 HD2 0.02 0.10 -0.16 -0.04 7.15 7.07 2chtJ1 TYR 108 HE2 0.02 -0.02 -0.20 -0.04 6.85 6.62 2chtJ1 LEU 109 H -0.01 0.61 0.24 -0.55 8.37 8.65 2chtJ1 LEU 109 HA 0.03 0.18 0.64 -0.75 4.35 4.45 2chtJ1 LEU 109 HB2 -0.01 -0.05 0.15 -0.04 1.64 1.69 2chtJ1 LEU 109 HB3 -0.00 -0.10 0.21 -0.04 1.64 1.71 2chtJ1 LEU 109 HG -0.03 0.08 0.00 -0.04 1.64 1.64 2chtJ1 LEU 109 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.79 2chtJ1 LEU 109 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.77 2chtJ1 GLU 110 H 0.01 0.15 0.17 -0.55 8.60 8.39 2chtJ1 GLU 110 HA 0.01 0.10 0.36 -0.75 4.29 4.00 2chtJ1 GLU 110 HB2 0.00 -0.08 -0.13 -0.04 2.09 1.85 2chtJ1 GLU 110 HB3 0.00 -0.01 0.22 -0.04 1.99 2.16 2chtJ1 GLU 110 HG2 -0.00 -0.04 0.10 -0.04 2.34 2.36 2chtJ1 GLU 110 HG3 -0.01 0.07 0.10 -0.04 2.34 2.46 2chtJ1 LYS 111 H 0.01 0.12 0.16 -0.55 8.42 8.16 2chtJ1 LYS 111 HA 0.01 0.13 0.55 -0.75 4.32 4.26 2chtJ1 LYS 111 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 2chtJ1 LYS 111 HB3 0.01 0.05 -0.05 -0.04 1.79 1.76 2chtJ1 LYS 111 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 2chtJ1 LYS 111 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 2chtJ1 LYS 111 HD2 0.00 0.05 -0.01 -0.04 1.69 1.70 2chtJ1 LYS 111 HD3 0.00 0.02 -0.00 -0.04 1.68 1.65 2chtJ1 LYS 111 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2chtJ1 LYS 111 HE3 0.00 -0.13 0.03 -0.04 2.99 2.86 2chtJ1 ALA 112 H 0.04 0.12 -0.28 -0.55 8.40 7.73 2chtJ1 ALA 112 HA 0.07 0.04 0.13 -0.75 4.34 3.82 2chtJ1 ALA 112 HB3 0.10 0.08 -0.19 -0.04 1.41 1.36 2chtJ1 VAL 113 H 0.06 0.28 -0.76 -0.55 8.24 7.27 2chtJ1 VAL 113 HA 0.10 0.17 0.30 -0.75 4.13 3.94 2chtJ1 VAL 113 HB 0.02 -0.03 0.03 -0.04 2.12 2.10 2chtJ1 VAL 113 HG13 0.04 0.06 -0.01 -0.04 0.97 1.02 2chtJ1 VAL 113 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 2chtJ1 VAL 114 H 0.02 0.29 -0.49 -0.55 8.24 7.50 2chtJ1 VAL 114 HA -0.03 0.06 0.17 -0.75 4.13 3.57 2chtJ1 VAL 114 HB -0.00 -0.03 0.04 -0.04 2.12 2.09 2chtJ1 VAL 114 HG13 0.01 0.05 -0.11 -0.04 0.97 0.88 2chtJ1 VAL 114 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 2chtJ1 LEU 115 H -0.04 0.62 -0.52 -0.55 8.37 7.89 2chtJ1 LEU 115 HA -0.04 0.03 0.35 -0.75 4.35 3.93 2chtJ1 LEU 115 HB2 0.04 0.10 0.05 -0.04 1.64 1.79 2chtJ1 LEU 115 HB3 0.01 -0.05 -0.10 -0.04 1.64 1.46 2chtJ1 LEU 115 HG 0.08 -0.01 -0.03 -0.04 1.64 1.64 2chtJ1 LEU 115 HD13 0.18 -0.03 -0.05 -0.04 0.93 1.00 2chtJ1 LEU 115 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 2chtJ1 ARG 116 H -0.50 0.35 -0.22 -0.55 8.46 7.53 2chtJ1 ARG 116 HA -0.21 0.16 0.44 -0.75 4.34 3.97 2chtJ1 ARG 116 HB2 -1.13 -0.04 0.06 -0.04 1.90 0.75 2chtJ1 ARG 116 HB3 -0.30 -0.15 0.03 -0.04 1.80 1.34 2chtJ1 ARG 116 HG2 -0.19 0.08 -0.36 -0.04 1.67 1.15 2chtJ1 ARG 116 HG3 -0.12 -0.05 -0.07 -0.04 1.67 1.38 2chtJ1 ARG 116 HD2 -0.11 0.12 0.13 -0.04 3.22 3.32 2chtJ1 ARG 116 HD3 -0.06 -0.03 0.02 -0.04 3.22 3.11 2chtJ1 PRO 117 HA -0.07 0.11 0.35 -0.51 4.44 4.32 2chtJ1 PRO 117 HB2 -0.03 -0.01 0.17 -0.04 2.28 2.37 2chtJ1 PRO 117 HB3 -0.04 0.05 0.15 -0.04 2.02 2.13 2chtJ1 PRO 117 HG2 -0.06 -0.00 0.04 -0.04 2.03 1.97 2chtJ1 PRO 117 HG3 -0.05 0.01 0.01 -0.04 2.03 1.96 2chtJ1 PRO 117 HD2 -0.11 0.15 -0.24 -0.04 3.68 3.44 2chtJ1 PRO 117 HD3 -0.10 0.27 -0.24 -0.04 3.65 3.54 2chtJ1 ASP 118 H -0.11 0.22 -0.44 -0.55 8.40 7.53 2chtJ1 ASP 118 HA 0.00 0.15 0.34 -0.75 4.63 4.37 2chtJ1 ASP 118 HB2 -0.06 -0.03 -0.08 -0.04 2.71 2.50 2chtJ1 ASP 118 HB3 0.00 0.01 0.03 -0.04 2.70 2.70