============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TRP 14 1.040 26.815 28.740 36.608 -99.200 -91.000 TRP6 14 1.020 28.715 27.363 36.671 -99.200 -91.000 HIS 33 0.900 23.916 28.305 22.579 -99.200 -91.000 TRP 36 1.040 19.664 30.152 22.634 -99.200 -91.000 TRP6 36 1.020 17.385 30.701 22.222 -99.200 -91.000 HIS 42 0.900 8.721 35.391 39.507 -99.200 -91.000 TYR 57 0.840 32.695 38.715 43.585 -99.200 -91.000 TRP 62 1.040 31.098 48.494 33.998 -99.200 -91.000 TRP6 62 1.020 33.209 48.651 32.936 -99.200 -91.000 TRP 65 1.040 35.072 40.980 35.589 -99.200 -91.000 TRP6 65 1.020 36.774 42.120 36.764 -99.200 -91.000 PHE 75 1.000 11.998 32.385 21.969 -99.200 -91.000 HIS 77 0.900 6.250 26.007 29.546 -99.200 -91.000 TYR 80 0.840 4.286 32.679 34.489 -99.200 -91.000 HIS 93 0.900 17.971 34.120 19.981 -99.200 -91.000 TRP 131 1.040 24.909 39.845 42.978 -99.200 -91.000 TRP6 131 1.020 24.765 38.784 40.873 -99.200 -91.000 TYR 133 0.840 15.721 43.738 48.958 -99.200 -91.000 HIS 134 0.900 22.749 40.206 51.503 -99.200 -91.000 PHE 147 1.000 24.287 46.829 47.424 -99.200 -91.000 PHE 151 1.000 28.507 29.650 49.232 -99.200 -91.000 HIS 159 0.900 5.135 17.260 44.898 -99.200 -91.000 PHE 199 1.000 26.523 12.191 38.017 -99.200 -91.000 HIS 200 0.900 30.505 10.780 38.905 -99.200 -91.000 TRP 203 1.040 30.054 22.818 39.601 -99.200 -91.000 TRP6 203 1.020 28.980 22.759 41.696 -99.200 -91.000 PHE 204 1.000 25.722 17.420 34.639 -99.200 -91.000 TRP 211 1.040 6.396 28.974 43.906 -99.200 -91.000 TRP6 211 1.020 5.182 28.138 45.750 -99.200 -91.000 HIS 219 0.900 6.483 28.317 58.852 -99.200 -91.000 TYR 221 0.840 10.890 21.937 53.375 -99.200 -91.000 TYR 224 0.840 14.972 26.748 45.055 -99.200 -91.000 TYR 230 0.840 9.560 23.519 32.516 -99.200 -91.000 TRP 233 1.040 9.398 25.680 25.798 -99.200 -91.000 TRP6 233 1.020 10.305 27.360 27.189 -99.200 -91.000 HIS 235 0.900 18.225 20.103 25.150 -99.200 -91.000 HIS 237 0.900 11.537 28.082 21.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1autC1 LEU 16 H 0.18 0.48 -0.61 -0.55 8.37 7.87 1autC1 LEU 16 HA 0.08 -0.04 0.14 -0.75 4.35 3.77 1autC1 LEU 16 HB2 0.05 0.04 -0.22 -0.04 1.64 1.47 1autC1 LEU 16 HB3 -0.01 -0.05 -0.37 -0.04 1.64 1.16 1autC1 LEU 16 HG 0.03 -0.00 -0.29 -0.04 1.64 1.33 1autC1 LEU 16 HD13 0.07 -0.06 -0.26 -0.04 0.93 0.64 1autC1 LEU 16 HD23 -0.03 0.04 -0.35 -0.04 0.89 0.51 1autC1 ILE 17 H 0.04 0.84 0.22 -0.55 8.25 8.80 1autC1 ILE 17 HA 0.04 0.06 0.84 -0.75 4.18 4.37 1autC1 ILE 17 HB 0.01 0.23 0.12 -0.04 1.89 2.21 1autC1 ILE 17 HG12 0.05 0.11 -0.25 -0.04 1.49 1.36 1autC1 ILE 17 HG13 0.03 -0.16 -0.40 -0.04 1.21 0.64 1autC1 ILE 17 HG23 0.02 -0.02 -0.05 -0.04 0.93 0.85 1autC1 ILE 17 HD13 0.08 0.02 -0.38 -0.04 0.88 0.56 1autC1 ASP 18 H -0.03 0.09 0.15 -0.55 8.40 8.06 1autC1 ASP 18 HA -0.07 0.04 0.30 -0.75 4.63 4.14 1autC1 ASP 18 HB2 -0.03 -0.01 -0.08 -0.04 2.71 2.55 1autC1 ASP 18 HB3 -0.03 0.11 -0.46 -0.04 2.70 2.27 1autC1 GLY 19 H -0.13 0.02 -0.55 -0.55 8.43 7.22 1autC1 GLY 19 HA2 -0.21 0.14 0.55 -0.51 4.01 3.97 1autC1 GLY 19 HA3 -0.18 0.00 0.03 -0.51 4.01 3.35 1autC1 LYS 20 H -0.60 0.67 0.36 -0.55 8.42 8.30 1autC1 LYS 20 HA -0.25 0.12 0.81 -0.75 4.32 4.24 1autC1 LYS 20 HB2 -1.14 0.05 0.16 -0.04 1.87 0.89 1autC1 LYS 20 HB3 -0.40 0.07 0.03 -0.04 1.79 1.45 1autC1 LYS 20 HG2 -0.13 -0.03 0.06 -0.04 1.46 1.32 1autC1 LYS 20 HG3 -0.22 0.04 -0.10 -0.04 1.46 1.14 1autC1 LYS 20 HD2 -0.09 -0.01 0.01 -0.04 1.69 1.56 1autC1 LYS 20 HD3 -0.24 0.01 0.04 -0.04 1.68 1.44 1autC1 LYS 20 HE2 0.09 0.02 -0.01 -0.04 2.99 3.06 1autC1 LYS 20 HE3 0.05 -0.01 0.01 -0.04 2.99 3.00 1autC1 MET 21 H -0.08 0.09 0.15 -0.55 8.47 8.09 1autC1 MET 21 HA -0.02 0.13 0.55 -0.75 4.52 4.43 1autC1 MET 21 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.18 1autC1 MET 21 HB3 0.05 -0.03 0.08 -0.04 2.03 2.08 1autC1 MET 21 HG2 0.09 0.29 -0.04 -0.04 2.63 2.93 1autC1 MET 21 HG3 0.00 -0.02 -0.01 -0.04 2.56 2.49 1autC1 MET 21 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05 1autC1 THR 22 H 0.07 0.52 0.28 -0.55 8.28 8.60 1autC1 THR 22 HA 0.14 0.09 0.63 -0.75 4.39 4.50 1autC1 THR 22 HB 0.03 0.41 -0.07 -0.04 4.32 4.65 1autC1 THR 22 HG23 0.20 0.00 -0.16 -0.04 1.22 1.22 1autC1 ARG 23 H -0.00 0.15 0.13 -0.55 8.46 8.19 1autC1 ARG 23 HA 0.02 0.14 0.74 -0.75 4.34 4.48 1autC1 ARG 23 HB2 -0.06 -0.01 0.05 -0.04 1.90 1.85 1autC1 ARG 23 HB3 -0.13 0.10 -0.07 -0.04 1.80 1.66 1autC1 ARG 23 HG2 -0.09 0.02 0.03 -0.04 1.67 1.58 1autC1 ARG 23 HG3 -0.02 0.02 0.06 -0.04 1.67 1.69 1autC1 ARG 23 HD2 -0.01 0.01 -0.05 -0.04 3.22 3.12 1autC1 ARG 23 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.12 1autC1 ARG 24 H -0.58 0.13 0.09 -0.55 8.46 7.54 1autC1 ARG 24 HA -0.60 0.02 0.39 -0.75 4.34 3.40 1autC1 ARG 24 HB2 -1.01 -0.01 0.13 -0.04 1.90 0.97 1autC1 ARG 24 HB3 -0.48 0.02 0.10 -0.04 1.80 1.40 1autC1 ARG 24 HG2 -0.44 0.06 -0.06 -0.04 1.67 1.19 1autC1 ARG 24 HG3 -0.26 0.01 0.04 -0.04 1.67 1.42 1autC1 ARG 24 HD2 0.23 -0.00 0.01 -0.04 3.22 3.41 1autC1 ARG 24 HD3 -0.24 -0.02 0.02 -0.04 3.22 2.94 1autC1 GLY 25 H -0.22 0.14 0.15 -0.55 8.43 7.95 1autC1 GLY 25 HA2 -0.26 0.05 0.36 -0.51 4.01 3.65 1autC1 GLY 25 HA3 -0.25 0.20 0.62 -0.51 4.01 4.07 1autC1 ASP 26 H -0.22 0.43 -0.23 -0.55 8.40 7.83 1autC1 ASP 26 HA -0.27 0.09 0.35 -0.75 4.63 4.04 1autC1 ASP 26 HB2 -0.20 -0.02 0.09 -0.04 2.71 2.55 1autC1 ASP 26 HB3 -0.29 -0.00 -0.01 -0.04 2.70 2.36 1autC1 SER 27 H -0.36 0.05 -0.20 -0.55 8.46 7.40 1autC1 SER 27 HA -1.28 0.23 0.72 -0.75 4.49 3.40 1autC1 SER 27 HB2 -0.37 -0.07 0.14 -0.04 3.95 3.61 1autC1 SER 27 HB3 -0.21 0.09 -0.03 -0.04 3.93 3.74 1autC1 PRO 28 HA -0.33 0.16 0.38 -0.51 4.44 4.13 1autC1 PRO 28 HB2 -0.23 -0.50 -0.16 -0.04 2.28 1.36 1autC1 PRO 28 HB3 -0.31 0.07 -0.06 -0.04 2.02 1.68 1autC1 PRO 28 HG2 -0.75 0.06 -0.09 -0.04 2.03 1.21 1autC1 PRO 28 HG3 -0.39 0.12 -0.03 -0.04 2.03 1.69 1autC1 PRO 28 HD2 -1.85 0.14 -0.06 -0.04 3.68 1.86 1autC1 PRO 28 HD3 -0.67 0.48 -0.21 -0.04 3.65 3.21 1autC1 TRP 29 H -1.83 0.04 -0.53 -0.55 7.97 5.09 1autC1 TRP 29 HE1 -0.12 0.02 -0.04 -0.04 10.20 10.01 1autC1 TRP 29 HA 0.05 0.23 0.82 -0.75 4.62 4.97 1autC1 TRP 29 HB2 0.06 -0.14 0.22 -0.04 3.23 3.32 1autC1 TRP 29 HB3 0.04 0.11 0.12 -0.04 3.23 3.46 1autC1 TRP 29 HD1 0.01 -0.00 -0.28 -0.04 7.22 6.90 1autC1 TRP 29 HE3 0.00 0.11 -0.55 -0.04 7.59 7.11 1autC1 TRP 29 HZ2 -0.57 0.03 0.02 -0.04 7.44 6.89 1autC1 TRP 29 HZ3 -0.02 0.02 -0.10 -0.04 7.13 7.00 1autC1 TRP 29 HH2 -0.44 0.02 0.00 -0.04 7.19 6.73 1autC1 GLN 30 H -0.28 0.38 -0.05 -0.55 8.47 7.98 1autC1 GLN 30 HE21 0.07 0.04 0.07 -0.04 6.97 7.12 1autC1 GLN 30 HE22 0.27 0.01 0.02 -0.04 7.69 7.95 1autC1 GLN 30 HA 0.21 0.14 0.85 -0.75 4.36 4.81 1autC1 GLN 30 HB2 -0.08 -0.04 0.20 -0.04 2.15 2.19 1autC1 GLN 30 HB3 -0.05 0.09 0.23 -0.04 2.02 2.25 1autC1 GLN 30 HG2 -0.35 -0.04 -0.04 -0.04 2.40 1.93 1autC1 GLN 30 HG3 0.27 0.04 -0.27 -0.04 2.39 2.39 1autC1 VAL 31 H 0.21 0.63 0.29 -0.55 8.24 8.82 1autC1 VAL 31 HA 0.17 0.26 0.89 -0.75 4.13 4.69 1autC1 VAL 31 HB 0.15 -0.14 -0.26 -0.04 2.12 1.83 1autC1 VAL 31 HG13 0.09 -0.01 -0.30 -0.04 0.97 0.71 1autC1 VAL 31 HG23 0.14 0.01 -0.29 -0.04 0.95 0.77 1autC1 VAL 32 H 0.09 0.44 0.23 -0.55 8.24 8.45 1autC1 VAL 32 HA 0.14 0.20 1.01 -0.75 4.13 4.72 1autC1 VAL 32 HB -0.42 0.01 -0.08 -0.04 2.12 1.58 1autC1 VAL 32 HG13 -0.18 0.05 0.04 -0.04 0.97 0.83 1autC1 VAL 32 HG23 -0.36 0.01 -0.14 -0.04 0.95 0.41 1autC1 LEU 33 H 0.04 0.58 0.15 -0.55 8.37 8.60 1autC1 LEU 33 HA -0.00 0.31 0.96 -0.75 4.35 4.86 1autC1 LEU 33 HB2 0.03 -0.08 0.07 -0.04 1.64 1.62 1autC1 LEU 33 HB3 0.01 0.02 -0.06 -0.04 1.64 1.57 1autC1 LEU 33 HG 0.06 0.00 -0.40 -0.04 1.64 1.25 1autC1 LEU 33 HD13 0.03 -0.01 -0.17 -0.04 0.93 0.74 1autC1 LEU 33 HD23 0.02 0.01 -0.22 -0.04 0.89 0.66 1autC1 LEU 34 H -0.03 0.45 0.16 -0.55 8.37 8.40 1autC1 LEU 34 HA -0.06 0.21 0.76 -0.75 4.35 4.51 1autC1 LEU 34 HB2 -0.05 -0.02 -0.03 -0.04 1.64 1.50 1autC1 LEU 34 HB3 -0.06 -0.02 -0.14 -0.04 1.64 1.37 1autC1 LEU 34 HG -0.09 0.05 -0.17 -0.04 1.64 1.39 1autC1 LEU 34 HD13 -0.16 0.00 -0.50 -0.04 0.93 0.23 1autC1 LEU 34 HD23 -0.09 -0.04 -0.29 -0.04 0.89 0.43 1autC1 ASP 35 H -0.04 0.56 0.19 -0.55 8.40 8.56 1autC1 ASP 35 HA -0.02 0.34 0.76 -0.75 4.63 4.96 1autC1 ASP 35 HB2 -0.01 -0.15 0.22 -0.04 2.71 2.73 1autC1 ASP 35 HB3 -0.01 0.10 0.03 -0.04 2.70 2.77 1autC1 SER 36 H -0.02 0.16 0.18 -0.55 8.46 8.23 1autC1 SER 36 HA -0.03 0.15 0.41 -0.75 4.49 4.28 1autC1 SER 36 HB2 -0.02 -0.05 0.15 -0.04 3.95 4.00 1autC1 SER 36 HB3 -0.02 0.06 0.02 -0.04 3.93 3.94 1autC1 LYS 37 H -0.03 0.04 -0.16 -0.55 8.42 7.71 1autC1 LYS 37 HA -0.04 0.20 0.55 -0.75 4.32 4.28 1autC1 LYS 37 HB2 -0.03 -0.05 0.03 -0.04 1.87 1.77 1autC1 LYS 37 HB3 -0.04 0.06 0.13 -0.04 1.79 1.90 1autC1 LYS 37 HG2 -0.03 0.06 -0.03 -0.04 1.46 1.42 1autC1 LYS 37 HG3 -0.02 -0.07 0.00 -0.04 1.46 1.33 1autC1 LYS 37 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 1autC1 LYS 37 HD3 -0.02 0.03 0.01 -0.04 1.68 1.65 1autC1 LYS 37 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1autC1 LYS 37 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1autC1 LYS 38 H -0.05 0.37 -0.85 -0.55 8.42 7.34 1autC1 LYS 38 HA -0.06 0.09 0.18 -0.75 4.32 3.77 1autC1 LYS 38 HB2 -0.07 0.19 -0.06 -0.04 1.87 1.89 1autC1 LYS 38 HB3 -0.07 -0.04 0.13 -0.04 1.79 1.77 1autC1 LYS 38 HG2 -0.05 0.06 -0.28 -0.04 1.46 1.14 1autC1 LYS 38 HG3 -0.06 -0.02 -0.11 -0.04 1.46 1.23 1autC1 LYS 38 HD2 -0.05 -0.04 -0.05 -0.04 1.69 1.52 1autC1 LYS 38 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 1autC1 LYS 38 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.88 1autC1 LYS 38 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.80 1autC1 LYS 39 H -0.06 -0.10 -0.46 -0.55 8.42 7.24 1autC1 LYS 39 HA -0.13 0.24 0.85 -0.75 4.32 4.53 1autC1 LYS 39 HB2 -0.07 0.07 -0.01 -0.04 1.87 1.82 1autC1 LYS 39 HB3 -0.09 0.08 -0.00 -0.04 1.79 1.73 1autC1 LYS 39 HG2 -0.05 -0.10 -0.21 -0.04 1.46 1.06 1autC1 LYS 39 HG3 -0.03 -0.03 -0.10 -0.04 1.46 1.25 1autC1 LYS 39 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.55 1autC1 LYS 39 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.60 1autC1 LYS 39 HE2 -0.08 0.06 -0.07 -0.04 2.99 2.86 1autC1 LYS 39 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.90 1autC1 LEU 40 H -0.13 0.14 0.08 -0.55 8.37 7.92 1autC1 LEU 40 HA -0.08 0.14 0.58 -0.75 4.35 4.24 1autC1 LEU 40 HB2 -0.19 -0.00 0.01 -0.04 1.64 1.42 1autC1 LEU 40 HB3 -0.09 -0.02 0.07 -0.04 1.64 1.56 1autC1 LEU 40 HG 0.01 0.01 -0.11 -0.04 1.64 1.51 1autC1 LEU 40 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 1autC1 LEU 40 HD23 0.05 0.07 -0.27 -0.04 0.89 0.70 1autC1 ALA 41 H -0.01 0.72 0.44 -0.55 8.40 8.99 1autC1 ALA 41 HA 0.03 0.09 0.69 -0.75 4.34 4.40 1autC1 ALA 41 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.37 1autC1 CYS 42 H 0.03 0.29 0.32 -0.55 8.50 8.60 1autC1 CYS 42 HA 0.09 0.07 0.55 -0.75 4.58 4.54 1autC1 CYS 42 HB2 0.03 -0.05 -0.07 -0.04 2.97 2.83 1autC1 CYS 42 HB3 0.04 0.19 0.20 -0.04 2.97 3.36 1autC1 GLY 43 H 0.10 0.67 0.21 -0.55 8.43 8.87 1autC1 GLY 43 HA2 0.22 0.15 1.02 -0.51 4.01 4.89 1autC1 GLY 43 HA3 0.20 0.00 0.40 -0.51 4.01 4.11 1autC1 ALA 44 H 0.19 0.36 0.37 -0.55 8.40 8.78 1autC1 ALA 44 HA 0.12 0.24 0.59 -0.75 4.34 4.53 1autC1 ALA 44 HB3 0.11 -0.01 -0.11 -0.04 1.41 1.36 1autC1 VAL 45 H 0.15 0.44 0.39 -0.55 8.24 8.67 1autC1 VAL 45 HA 0.24 0.38 1.09 -0.75 4.13 5.09 1autC1 VAL 45 HB 0.19 0.03 -0.03 -0.04 2.12 2.27 1autC1 VAL 45 HG13 0.12 0.00 0.02 -0.04 0.97 1.08 1autC1 VAL 45 HG23 0.17 -0.01 -0.16 -0.04 0.95 0.91 1autC1 LEU 46 H 0.27 0.83 0.33 -0.55 8.37 9.26 1autC1 LEU 46 HA 0.20 0.08 0.75 -0.75 4.35 4.63 1autC1 LEU 46 HB2 0.17 0.00 0.05 -0.04 1.64 1.82 1autC1 LEU 46 HB3 0.25 0.02 0.26 -0.04 1.64 2.12 1autC1 LEU 46 HG 0.17 -0.08 -0.29 -0.04 1.64 1.39 1autC1 LEU 46 HD13 0.13 0.01 -0.08 -0.04 0.93 0.94 1autC1 LEU 46 HD23 0.11 0.02 -0.28 -0.04 0.89 0.70 1autC1 ILE 47 H 0.22 0.42 0.41 -0.55 8.25 8.75 1autC1 ILE 47 HA 0.15 0.27 0.90 -0.75 4.18 4.74 1autC1 ILE 47 HB 0.12 -0.03 0.09 -0.04 1.89 2.02 1autC1 ILE 47 HG12 0.21 0.08 -0.07 -0.04 1.49 1.67 1autC1 ILE 47 HG13 0.22 0.02 -0.26 -0.04 1.21 1.14 1autC1 ILE 47 HG23 0.11 0.02 -0.17 -0.04 0.93 0.84 1autC1 ILE 47 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.73 1autC1 HIS 48 H 0.27 0.28 0.10 -0.55 8.41 8.52 1autC1 HIS 48 HA 0.17 0.16 0.51 -0.75 4.63 4.72 1autC1 HIS 48 HB2 0.19 0.14 -0.20 -0.04 3.26 3.37 1autC1 HIS 48 HB3 0.48 -0.10 -0.00 -0.04 3.20 3.53 1autC1 HIS 48 HD2 0.13 0.06 0.08 -0.04 6.97 7.20 1autC1 HIS 48 HE1 0.28 0.03 -0.03 -0.04 7.75 7.99 1autC1 PRO 49 HA 0.01 0.14 0.41 -0.51 4.44 4.49 1autC1 PRO 49 HB2 -0.14 -0.03 0.06 -0.04 2.28 2.12 1autC1 PRO 49 HB3 -0.04 0.21 0.10 -0.04 2.02 2.25 1autC1 PRO 49 HG2 -0.18 0.04 0.09 -0.04 2.03 1.94 1autC1 PRO 49 HG3 -0.08 0.10 0.09 -0.04 2.03 2.10 1autC1 PRO 49 HD2 -1.33 0.09 0.21 -0.04 3.68 2.61 1autC1 PRO 49 HD3 -0.20 0.17 0.15 -0.04 3.65 3.73 1autC1 SER 50 H 0.39 0.08 -0.42 -0.55 8.46 7.96 1autC1 SER 50 HA -0.01 0.20 0.83 -0.75 4.49 4.76 1autC1 SER 50 HB2 -0.16 0.09 0.10 -0.04 3.95 3.94 1autC1 SER 50 HB3 -0.01 0.01 -0.17 -0.04 3.93 3.72 1autC1 TRP 51 H 0.35 0.53 -0.12 -0.55 7.97 8.18 1autC1 TRP 51 HE1 -0.13 0.02 -0.04 -0.04 10.20 10.00 1autC1 TRP 51 HA 0.17 0.27 1.01 -0.75 4.62 5.31 1autC1 TRP 51 HB2 0.18 -0.09 0.00 -0.04 3.23 3.28 1autC1 TRP 51 HB3 0.07 0.05 -0.08 -0.04 3.23 3.22 1autC1 TRP 51 HD1 -0.06 -0.13 -0.21 -0.04 7.22 6.78 1autC1 TRP 51 HE3 0.06 0.05 -0.25 -0.04 7.59 7.41 1autC1 TRP 51 HZ2 -0.43 0.02 -0.02 -0.04 7.44 6.96 1autC1 TRP 51 HZ3 0.29 0.02 -0.23 -0.04 7.13 7.17 1autC1 TRP 51 HH2 -0.09 -0.01 -0.10 -0.04 7.19 6.96 1autC1 VAL 52 H 0.25 0.76 0.35 -0.55 8.24 9.05 1autC1 VAL 52 HA 0.20 0.21 0.99 -0.75 4.13 4.78 1autC1 VAL 52 HB 0.11 -0.03 -0.01 -0.04 2.12 2.15 1autC1 VAL 52 HG13 0.12 0.01 -0.16 -0.04 0.97 0.90 1autC1 VAL 52 HG23 0.11 -0.01 -0.24 -0.04 0.95 0.76 1autC1 LEU 53 H 0.16 0.47 0.40 -0.55 8.37 8.85 1autC1 LEU 53 HA 0.16 0.18 1.07 -0.75 4.35 5.00 1autC1 LEU 53 HB2 0.14 0.02 0.06 -0.04 1.64 1.81 1autC1 LEU 53 HB3 0.12 -0.00 0.05 -0.04 1.64 1.77 1autC1 LEU 53 HG 0.13 0.01 0.01 -0.04 1.64 1.74 1autC1 LEU 53 HD13 0.16 0.01 -0.01 -0.04 0.93 1.05 1autC1 LEU 53 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.85 1autC1 THR 54 H 0.10 0.76 0.41 -0.55 8.28 9.00 1autC1 THR 54 HA 0.06 0.22 0.74 -0.75 4.39 4.66 1autC1 THR 54 HB 0.06 0.02 -0.25 -0.04 4.32 4.11 1autC1 THR 54 HG23 0.02 0.03 -0.29 -0.04 1.22 0.93 1autC1 ALA 55 H -0.05 0.21 0.16 -0.55 8.40 8.17 1autC1 ALA 55 HA -0.08 0.34 0.61 -0.75 4.34 4.46 1autC1 ALA 55 HB3 -0.26 0.02 0.12 -0.04 1.41 1.26 1autC1 ALA 56 H -0.20 0.23 -0.51 -0.55 8.40 7.37 1autC1 ALA 56 HA -0.20 0.09 0.20 -0.75 4.34 3.68 1autC1 ALA 56 HB3 -0.86 0.04 -0.03 -0.04 1.41 0.51 1autC1 HIS 57 H -0.23 0.09 -0.34 -0.55 8.41 7.38 1autC1 HIS 57 HA -0.03 0.12 0.38 -0.75 4.63 4.35 1autC1 HIS 57 HB2 0.12 0.06 0.09 -0.04 3.26 3.49 1autC1 HIS 57 HB3 0.14 -0.02 0.03 -0.04 3.20 3.30 1autC1 HIS 57 HD2 0.06 0.00 -0.31 -0.04 6.97 6.68 1autC1 HIS 57 HE1 0.11 0.28 0.15 -0.04 7.75 8.25 1autC1 CYS 58 H -0.24 0.48 -0.60 -0.55 8.50 7.59 1autC1 CYS 58 HA 0.02 0.13 0.58 -0.75 4.58 4.56 1autC1 CYS 58 HB2 -0.10 0.17 -0.02 -0.04 2.97 2.99 1autC1 CYS 58 HB3 -0.03 0.01 -0.04 -0.04 2.97 2.88 1autC1 MET 59 H -0.05 0.36 -0.32 -0.55 8.47 7.91 1autC1 MET 59 HA -0.00 0.08 0.30 -0.75 4.52 4.15 1autC1 MET 59 HB2 -0.02 0.28 0.15 -0.04 2.15 2.51 1autC1 MET 59 HB3 0.02 0.02 -0.08 -0.04 2.03 1.94 1autC1 MET 59 HG2 -0.02 -0.05 -0.01 -0.04 2.63 2.51 1autC1 MET 59 HG3 0.01 -0.03 -0.06 -0.04 2.56 2.44 1autC1 MET 59 HE3 -0.01 0.00 -0.26 -0.04 2.10 1.79 1autC1 ASP 60 H 0.06 0.11 -0.38 -0.55 8.40 7.64 1autC1 ASP 60 HA 0.04 0.19 0.50 -0.75 4.63 4.60 1autC1 ASP 60 HB2 0.09 -0.05 -0.02 -0.04 2.71 2.69 1autC1 ASP 60 HB3 0.09 0.06 -0.04 -0.04 2.70 2.77 1autC1 GLU 60 H 0.06 0.09 -0.57 -0.55 8.60 7.63 1autC1 GLU 60 HA 0.06 -0.00 0.29 -0.75 4.29 3.88 1autC1 GLU 60 HB2 0.08 -0.04 0.12 -0.04 2.09 2.20 1autC1 GLU 60 HB3 0.04 0.09 -0.02 -0.04 1.99 2.05 1autC1 GLU 60 HG2 0.08 0.04 0.06 -0.04 2.34 2.49 1autC1 GLU 60 HG3 0.05 -0.06 -0.03 -0.04 2.34 2.26 1autC1 SER 61 H 0.02 0.33 -0.48 -0.55 8.46 7.79 1autC1 SER 61 HA 0.01 0.10 0.55 -0.75 4.49 4.40 1autC1 SER 61 HB2 0.00 -0.15 0.06 -0.04 3.95 3.83 1autC1 SER 61 HB3 0.01 0.09 -0.15 -0.04 3.93 3.84 1autC1 LYS 62 H 0.00 0.09 0.11 -0.55 8.42 8.07 1autC1 LYS 62 HA 0.00 0.13 0.45 -0.75 4.32 4.15 1autC1 LYS 62 HB2 -0.00 -0.08 0.14 -0.04 1.87 1.88 1autC1 LYS 62 HB3 -0.00 0.03 0.01 -0.04 1.79 1.79 1autC1 LYS 62 HG2 0.01 0.05 0.03 -0.04 1.46 1.50 1autC1 LYS 62 HG3 0.00 -0.02 0.08 -0.04 1.46 1.48 1autC1 LYS 62 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 1autC1 LYS 62 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1autC1 LYS 62 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1autC1 LYS 62 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1autC1 LYS 63 H -0.01 0.02 -0.03 -0.55 8.42 7.85 1autC1 LYS 63 HA -0.02 0.23 0.88 -0.75 4.32 4.66 1autC1 LYS 63 HB2 -0.02 -0.09 0.04 -0.04 1.87 1.76 1autC1 LYS 63 HB3 -0.02 0.07 -0.06 -0.04 1.79 1.73 1autC1 LYS 63 HG2 -0.02 0.12 -0.08 -0.04 1.46 1.44 1autC1 LYS 63 HG3 -0.01 -0.11 -0.32 -0.04 1.46 0.97 1autC1 LYS 63 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.54 1autC1 LYS 63 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 1autC1 LYS 63 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.94 1autC1 LYS 63 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1autC1 LEU 64 H -0.02 0.21 0.07 -0.55 8.37 8.09 1autC1 LEU 64 HA -0.02 0.31 0.95 -0.75 4.35 4.84 1autC1 LEU 64 HB2 -0.01 -0.04 -0.05 -0.04 1.64 1.51 1autC1 LEU 64 HB3 -0.01 0.03 -0.15 -0.04 1.64 1.47 1autC1 LEU 64 HG -0.00 -0.01 -0.44 -0.04 1.64 1.15 1autC1 LEU 64 HD13 0.00 0.02 -0.17 -0.04 0.93 0.74 1autC1 LEU 64 HD23 -0.00 0.01 -0.28 -0.04 0.89 0.57 1autC1 LEU 65 H -0.02 0.66 0.29 -0.55 8.37 8.75 1autC1 LEU 65 HA -0.02 0.12 0.85 -0.75 4.35 4.54 1autC1 LEU 65 HB2 -0.03 -0.01 -0.07 -0.04 1.64 1.50 1autC1 LEU 65 HB3 -0.03 0.01 0.04 -0.04 1.64 1.62 1autC1 LEU 65 HG -0.01 0.09 -0.17 -0.04 1.64 1.51 1autC1 LEU 65 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.83 1autC1 LEU 65 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1autC1 VAL 66 H -0.02 0.62 0.32 -0.55 8.24 8.62 1autC1 VAL 66 HA 0.01 0.21 0.94 -0.75 4.13 4.54 1autC1 VAL 66 HB -0.01 0.04 0.02 -0.04 2.12 2.13 1autC1 VAL 66 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.73 1autC1 VAL 66 HG23 0.01 -0.01 -0.27 -0.04 0.95 0.64 1autC1 ARG 67 H 0.01 0.38 0.21 -0.55 8.46 8.51 1autC1 ARG 67 HA 0.01 0.29 0.93 -0.75 4.34 4.81 1autC1 ARG 67 HB2 -0.03 0.01 -0.16 -0.04 1.90 1.68 1autC1 ARG 67 HB3 -0.06 -0.00 0.16 -0.04 1.80 1.85 1autC1 ARG 67 HG2 -0.09 -0.06 -0.13 -0.04 1.67 1.35 1autC1 ARG 67 HG3 -0.03 0.08 -0.26 -0.04 1.67 1.41 1autC1 ARG 67 HD2 0.01 -0.00 -0.23 -0.04 3.22 2.95 1autC1 ARG 67 HD3 0.00 0.01 -0.14 -0.04 3.22 3.05 1autC1 LEU 68 H 0.03 0.79 0.30 -0.55 8.37 8.94 1autC1 LEU 68 HA 0.08 0.18 0.90 -0.75 4.35 4.76 1autC1 LEU 68 HB2 0.05 0.00 0.13 -0.04 1.64 1.78 1autC1 LEU 68 HB3 0.06 0.08 0.08 -0.04 1.64 1.82 1autC1 LEU 68 HG 0.04 -0.02 -0.07 -0.04 1.64 1.55 1autC1 LEU 68 HD13 0.05 0.01 -0.05 -0.04 0.93 0.90 1autC1 LEU 68 HD23 0.08 0.01 -0.15 -0.04 0.89 0.79 1autC1 GLY 69 H 0.09 0.31 0.23 -0.55 8.43 8.52 1autC1 GLY 69 HA2 0.13 0.15 0.38 -0.51 4.01 4.16 1autC1 GLY 69 HA3 0.19 0.21 0.67 -0.51 4.01 4.57 1autC1 GLU 70 H 0.14 0.12 -0.32 -0.55 8.60 8.00 1autC1 GLU 70 HA 0.10 0.02 0.33 -0.75 4.29 3.99 1autC1 GLU 70 HB2 0.05 0.07 -0.04 -0.04 2.09 2.13 1autC1 GLU 70 HB3 0.01 -0.00 -0.31 -0.04 1.99 1.64 1autC1 GLU 70 HG2 -0.12 0.00 -0.13 -0.04 2.34 2.05 1autC1 GLU 70 HG3 -0.32 0.00 -0.13 -0.04 2.34 1.86 1autC1 TYR 71 H 0.30 0.07 0.12 -0.55 8.29 8.23 1autC1 TYR 71 HA 0.37 0.15 0.77 -0.75 4.56 5.11 1autC1 TYR 71 HB2 0.19 0.07 -0.08 -0.04 3.06 3.19 1autC1 TYR 71 HB3 0.27 -0.02 0.13 -0.04 2.98 3.32 1autC1 TYR 71 HD2 0.10 0.03 -0.07 -0.04 7.15 7.17 1autC1 TYR 71 HE2 0.04 0.02 -0.38 -0.04 6.85 6.49 1autC1 ASP 72 H 0.26 0.12 0.20 -0.55 8.40 8.43 1autC1 ASP 72 HA 0.08 0.35 1.13 -0.75 4.63 5.43 1autC1 ASP 72 HB2 0.17 -0.01 0.05 -0.04 2.71 2.88 1autC1 ASP 72 HB3 0.12 0.03 0.18 -0.04 2.70 2.99 1autC1 LEU 73 H 0.07 0.87 0.36 -0.55 8.37 9.12 1autC1 LEU 73 HA -0.24 0.10 0.44 -0.75 4.35 3.90 1autC1 LEU 73 HB2 -0.04 0.06 0.21 -0.04 1.64 1.83 1autC1 LEU 73 HB3 -0.28 0.02 -0.02 -0.04 1.64 1.32 1autC1 LEU 73 HG -0.39 0.02 0.01 -0.04 1.64 1.24 1autC1 LEU 73 HD13 -0.90 0.00 -0.13 -0.04 0.93 -0.13 1autC1 LEU 73 HD23 -0.39 0.00 -0.04 -0.04 0.89 0.41 1autC1 ARG 74 H 0.08 0.05 -0.09 -0.55 8.46 7.94 1autC1 ARG 74 HA -0.11 0.19 0.56 -0.75 4.34 4.23 1autC1 ARG 74 HB2 0.19 -0.10 0.08 -0.04 1.90 2.02 1autC1 ARG 74 HB3 0.07 0.04 0.06 -0.04 1.80 1.93 1autC1 ARG 74 HG2 -0.22 0.07 -0.00 -0.04 1.67 1.48 1autC1 ARG 74 HG3 0.47 -0.08 0.01 -0.04 1.67 2.02 1autC1 ARG 74 HD2 0.16 -0.02 -0.00 -0.04 3.22 3.32 1autC1 ARG 74 HD3 0.04 0.03 0.05 -0.04 3.22 3.30 1autC1 ARG 75 H -0.01 0.35 -0.55 -0.55 8.46 7.69 1autC1 ARG 75 HA 0.03 0.15 0.76 -0.75 4.34 4.53 1autC1 ARG 75 HB2 0.04 0.06 -0.12 -0.04 1.90 1.83 1autC1 ARG 75 HB3 0.04 -0.09 -0.04 -0.04 1.80 1.67 1autC1 ARG 75 HG2 -0.07 -0.08 -0.40 -0.04 1.67 1.07 1autC1 ARG 75 HG3 0.02 0.05 -0.06 -0.04 1.67 1.64 1autC1 ARG 75 HD2 0.05 -0.05 -0.06 -0.04 3.22 3.13 1autC1 ARG 75 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 1autC1 TRP 76 H 0.13 0.18 0.08 -0.55 7.97 7.82 1autC1 TRP 76 HE1 -0.12 0.02 -0.03 -0.04 10.20 10.03 1autC1 TRP 76 HA -0.18 0.14 0.85 -0.75 4.62 4.67 1autC1 TRP 76 HB2 -0.12 0.04 0.05 -0.04 3.23 3.16 1autC1 TRP 76 HB3 -0.12 -0.03 0.14 -0.04 3.23 3.19 1autC1 TRP 76 HD1 -0.13 -0.00 -0.01 -0.04 7.22 7.04 1autC1 TRP 76 HE3 -0.15 -0.05 -0.25 -0.04 7.59 7.10 1autC1 TRP 76 HZ2 -0.10 0.07 -0.00 -0.04 7.44 7.37 1autC1 TRP 76 HZ3 -0.11 -0.06 -0.15 -0.04 7.13 6.77 1autC1 TRP 76 HH2 -0.09 0.00 -0.03 -0.04 7.19 7.04 1autC1 GLU 77 H -1.05 0.22 0.15 -0.55 8.60 7.37 1autC1 GLU 77 HA -0.78 0.18 0.83 -0.75 4.29 3.77 1autC1 GLU 77 HB2 -1.65 0.04 0.07 -0.04 2.09 0.50 1autC1 GLU 77 HB3 -3.09 -0.06 0.07 -0.04 1.99 -1.14 1autC1 GLU 77 HG2 -0.35 0.01 -0.02 -0.04 2.34 1.94 1autC1 GLU 77 HG3 -0.36 0.03 -0.38 -0.04 2.34 1.59 1autC1 LYS 78 H -0.82 0.16 0.13 -0.55 8.42 7.33 1autC1 LYS 78 HA -0.89 0.15 0.31 -0.75 4.32 3.13 1autC1 LYS 78 HB2 -0.07 -0.04 0.13 -0.04 1.87 1.84 1autC1 LYS 78 HB3 0.02 0.05 -0.01 -0.04 1.79 1.81 1autC1 LYS 78 HG2 0.17 0.00 0.03 -0.04 1.46 1.62 1autC1 LYS 78 HG3 0.09 0.00 0.04 -0.04 1.46 1.55 1autC1 LYS 78 HD2 0.14 0.01 0.05 -0.04 1.69 1.85 1autC1 LYS 78 HD3 0.44 0.03 0.04 -0.04 1.68 2.16 1autC1 LYS 78 HE2 0.18 0.00 0.01 -0.04 2.99 3.14 1autC1 LYS 78 HE3 0.11 -0.01 0.01 -0.04 2.99 3.06 1autC1 TRP 79 H -1.19 -0.01 -0.42 -0.55 7.97 5.80 1autC1 TRP 79 HE1 -0.06 0.06 0.01 -0.04 10.20 10.16 1autC1 TRP 79 HA -0.12 0.21 0.70 -0.75 4.62 4.66 1autC1 TRP 79 HB2 -0.10 0.02 0.11 -0.04 3.23 3.22 1autC1 TRP 79 HB3 -0.11 -0.03 0.01 -0.04 3.23 3.06 1autC1 TRP 79 HD1 -0.11 0.10 -0.12 -0.04 7.22 7.05 1autC1 TRP 79 HE3 -0.12 0.01 -0.03 -0.04 7.59 7.41 1autC1 TRP 79 HZ2 -0.06 -0.02 0.00 -0.04 7.44 7.33 1autC1 TRP 79 HZ3 -0.08 0.03 0.01 -0.04 7.13 7.05 1autC1 TRP 79 HH2 -0.07 0.02 0.00 -0.04 7.19 7.11 1autC1 GLU 80 H -0.83 0.30 -0.31 -0.55 8.60 7.22 1autC1 GLU 80 HA -0.11 0.24 0.70 -0.75 4.29 4.35 1autC1 GLU 80 HB2 -0.75 0.06 0.11 -0.04 2.09 1.47 1autC1 GLU 80 HB3 -0.22 -0.02 -0.09 -0.04 1.99 1.62 1autC1 GLU 80 HG2 -0.30 0.03 -0.26 -0.04 2.34 1.76 1autC1 GLU 80 HG3 -1.01 -0.10 -0.05 -0.04 2.34 1.14 1autC1 LEU 81 H 0.01 0.64 0.28 -0.55 8.37 8.75 1autC1 LEU 81 HA 0.06 0.14 0.86 -0.75 4.35 4.65 1autC1 LEU 81 HB2 0.04 0.06 -0.05 -0.04 1.64 1.65 1autC1 LEU 81 HB3 0.04 -0.01 0.16 -0.04 1.64 1.79 1autC1 LEU 81 HG 0.03 -0.07 -0.28 -0.04 1.64 1.28 1autC1 LEU 81 HD13 0.03 0.02 -0.07 -0.04 0.93 0.87 1autC1 LEU 81 HD23 0.03 0.00 0.01 -0.04 0.89 0.89 1autC1 ASP 82 H 0.06 0.22 0.14 -0.55 8.40 8.27 1autC1 ASP 82 HA 0.02 0.30 0.95 -0.75 4.63 5.15 1autC1 ASP 82 HB2 0.04 -0.03 0.16 -0.04 2.71 2.84 1autC1 ASP 82 HB3 0.01 0.02 -0.00 -0.04 2.70 2.69 1autC1 LEU 83 H 0.00 0.72 0.35 -0.55 8.37 8.90 1autC1 LEU 83 HA -0.02 0.18 0.84 -0.75 4.35 4.60 1autC1 LEU 83 HB2 -0.01 -0.04 -0.02 -0.04 1.64 1.54 1autC1 LEU 83 HB3 -0.04 -0.07 -0.03 -0.04 1.64 1.47 1autC1 LEU 83 HG 0.01 -0.02 -0.41 -0.04 1.64 1.18 1autC1 LEU 83 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1autC1 LEU 83 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 1autC1 ASP 84 H -0.05 0.17 0.13 -0.55 8.40 8.11 1autC1 ASP 84 HA -0.05 0.13 0.75 -0.75 4.63 4.71 1autC1 ASP 84 HB2 -0.04 0.04 -0.02 -0.04 2.71 2.64 1autC1 ASP 84 HB3 -0.06 -0.02 0.12 -0.04 2.70 2.70 1autC1 ILE 85 H -0.06 0.25 0.13 -0.55 8.25 8.02 1autC1 ILE 85 HA -0.12 -0.07 0.30 -0.75 4.18 3.54 1autC1 ILE 85 HB -0.07 0.06 0.04 -0.04 1.89 1.89 1autC1 ILE 85 HG12 -0.04 -0.06 -0.21 -0.04 1.49 1.13 1autC1 ILE 85 HG13 -0.04 -0.00 -0.04 -0.04 1.21 1.08 1autC1 ILE 85 HG23 -0.09 -0.03 -0.37 -0.04 0.93 0.39 1autC1 ILE 85 HD13 -0.02 0.02 -0.19 -0.04 0.88 0.64 1autC1 LYS 86 H -0.24 0.34 0.22 -0.55 8.42 8.18 1autC1 LYS 86 HA -0.14 0.06 0.55 -0.75 4.32 4.04 1autC1 LYS 86 HB2 -0.28 -0.07 0.03 -0.04 1.87 1.51 1autC1 LYS 86 HB3 -0.46 0.21 0.12 -0.04 1.79 1.62 1autC1 LYS 86 HG2 -0.10 -0.03 -0.22 -0.04 1.46 1.07 1autC1 LYS 86 HG3 -0.12 -0.03 0.04 -0.04 1.46 1.31 1autC1 LYS 86 HD2 -0.33 0.04 -0.02 -0.04 1.69 1.34 1autC1 LYS 86 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.54 1autC1 LYS 86 HE2 -0.09 -0.03 0.04 -0.04 2.99 2.87 1autC1 LYS 86 HE3 -0.24 0.06 0.09 -0.04 2.99 2.86 1autC1 GLU 87 H -0.22 0.37 0.21 -0.55 8.60 8.42 1autC1 GLU 87 HA -0.21 0.20 0.88 -0.75 4.29 4.41 1autC1 GLU 87 HB2 -0.29 -0.05 0.06 -0.04 2.09 1.76 1autC1 GLU 87 HB3 -0.59 0.07 0.04 -0.04 1.99 1.46 1autC1 GLU 87 HG2 -0.05 0.03 -0.02 -0.04 2.34 2.26 1autC1 GLU 87 HG3 -0.05 -0.02 -0.46 -0.04 2.34 1.77 1autC1 VAL 88 H -0.30 0.23 0.17 -0.55 8.24 7.79 1autC1 VAL 88 HA -0.16 0.12 0.89 -0.75 4.13 4.22 1autC1 VAL 88 HB -0.09 0.03 0.05 -0.04 2.12 2.06 1autC1 VAL 88 HG13 0.01 -0.03 -0.19 -0.04 0.97 0.72 1autC1 VAL 88 HG23 -0.07 0.02 -0.16 -0.04 0.95 0.71 1autC1 PHE 89 H 0.08 0.34 0.01 -0.55 8.34 8.22 1autC1 PHE 89 HA 0.07 0.21 0.86 -0.75 4.62 5.01 1autC1 PHE 89 HB2 -0.17 -0.02 0.24 -0.04 3.15 3.16 1autC1 PHE 89 HB3 -0.19 -0.00 0.04 -0.04 3.06 2.87 1autC1 PHE 89 HD2 0.07 0.05 -0.05 -0.04 7.28 7.31 1autC1 PHE 89 HE2 0.25 -0.01 -0.07 -0.04 7.38 7.51 1autC1 PHE 89 HZ 0.15 -0.02 -0.05 -0.04 7.32 7.37 1autC1 VAL 90 H 0.19 0.20 -0.01 -0.55 8.24 8.07 1autC1 VAL 90 HA 0.20 -0.00 0.91 -0.75 4.13 4.48 1autC1 VAL 90 HB -0.02 -0.05 0.09 -0.04 2.12 2.09 1autC1 VAL 90 HG13 0.06 0.00 -0.02 -0.04 0.97 0.97 1autC1 VAL 90 HG23 0.14 0.05 -0.14 -0.04 0.95 0.96 1autC1 HIS 91 H 0.12 0.65 0.45 -0.55 8.41 9.08 1autC1 HIS 91 HA -0.34 0.07 0.43 -0.75 4.63 4.03 1autC1 HIS 91 HB2 -0.68 0.18 0.29 -0.04 3.26 3.02 1autC1 HIS 91 HB3 -0.22 0.02 0.26 -0.04 3.20 3.21 1autC1 HIS 91 HD2 -1.87 0.01 0.02 -0.04 6.97 5.08 1autC1 HIS 91 HE1 -0.10 0.04 -0.02 -0.04 7.75 7.62 1autC1 PRO 92 HA 0.08 0.13 0.45 -0.51 4.44 4.59 1autC1 PRO 92 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 1autC1 PRO 92 HB3 0.07 0.05 0.15 -0.04 2.02 2.26 1autC1 PRO 92 HG2 -0.42 -0.02 0.06 -0.04 2.03 1.60 1autC1 PRO 92 HG3 -0.03 0.05 0.07 -0.04 2.03 2.09 1autC1 PRO 92 HD2 -1.12 0.02 0.23 -0.04 3.68 2.78 1autC1 PRO 92 HD3 0.19 0.20 0.18 -0.04 3.65 4.17 1autC1 ASN 93 H 0.26 0.03 -0.46 -0.55 8.53 7.81 1autC1 ASN 93 HD21 0.04 -0.01 -0.09 -0.04 7.03 6.92 1autC1 ASN 93 HD22 0.05 0.19 -0.04 -0.04 7.74 7.90 1autC1 ASN 93 HA 0.08 0.26 0.89 -0.75 4.76 5.24 1autC1 ASN 93 HB2 0.29 -0.04 0.01 -0.04 2.88 3.08 1autC1 ASN 93 HB3 0.09 -0.03 0.12 -0.04 2.79 2.92 1autC1 TYR 94 H 0.26 0.52 -0.17 -0.55 8.29 8.34 1autC1 TYR 94 HA 0.00 0.17 0.47 -0.75 4.56 4.45 1autC1 TYR 94 HB2 0.02 0.07 0.20 -0.04 3.06 3.32 1autC1 TYR 94 HB3 0.05 0.12 0.08 -0.04 2.98 3.19 1autC1 TYR 94 HD2 0.03 0.16 -0.30 -0.04 7.15 6.99 1autC1 TYR 94 HE2 0.06 0.00 -0.20 -0.04 6.85 6.66 1autC1 SER 95 H -0.34 0.57 0.20 -0.55 8.46 8.35 1autC1 SER 95 HA -0.35 0.24 0.96 -0.75 4.49 4.58 1autC1 SER 95 HB2 -0.14 0.19 -0.03 -0.04 3.95 3.93 1autC1 SER 95 HB3 -0.15 -0.02 0.15 -0.04 3.93 3.86 1autC1 LYS 96 H -0.36 0.30 0.15 -0.55 8.42 7.95 1autC1 LYS 96 HA -0.28 0.10 0.39 -0.75 4.32 3.77 1autC1 LYS 96 HB2 -0.11 0.04 0.05 -0.04 1.87 1.81 1autC1 LYS 96 HB3 -0.11 0.03 0.07 -0.04 1.79 1.74 1autC1 LYS 96 HG2 -0.03 0.03 -0.01 -0.04 1.46 1.41 1autC1 LYS 96 HG3 0.06 -0.01 0.04 -0.04 1.46 1.51 1autC1 LYS 96 HD2 0.06 0.01 -0.02 -0.04 1.69 1.70 1autC1 LYS 96 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 1autC1 LYS 96 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1autC1 LYS 96 HE3 0.05 -0.00 -0.02 -0.04 2.99 2.98 1autC1 SER 97 H -0.18 0.01 -0.21 -0.55 8.46 7.53 1autC1 SER 97 HA -0.11 0.19 0.50 -0.75 4.49 4.31 1autC1 SER 97 HB2 -0.10 0.06 -0.08 -0.04 3.95 3.79 1autC1 SER 97 HB3 -0.08 0.06 0.05 -0.04 3.93 3.92 1autC1 THR 98 H -0.18 -0.06 -0.19 -0.55 8.28 7.30 1autC1 THR 98 HA -0.26 0.29 0.88 -0.75 4.39 4.54 1autC1 THR 98 HB -0.15 0.05 0.05 -0.04 4.32 4.23 1autC1 THR 98 HG23 -0.11 0.00 -0.14 -0.04 1.22 0.93 1autC1 THR 99 H -0.21 0.29 -0.03 -0.55 8.28 7.79 1autC1 THR 99 HA 0.11 0.03 0.29 -0.75 4.39 4.07 1autC1 THR 99 HB -0.52 0.21 0.18 -0.04 4.32 4.16 1autC1 THR 99 HG23 0.24 -0.04 0.04 -0.04 1.22 1.41 1autC1 ASP 100 H -0.10 0.06 -0.08 -0.55 8.40 7.74 1autC1 ASP 100 HA 0.11 0.13 0.65 -0.75 4.63 4.76 1autC1 ASP 100 HB2 -0.03 0.00 -0.02 -0.04 2.71 2.62 1autC1 ASP 100 HB3 -0.01 0.07 -0.00 -0.04 2.70 2.72 1autC1 ASN 101 H 0.11 0.16 0.10 -0.55 8.53 8.36 1autC1 ASN 101 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.93 1autC1 ASN 101 HD22 0.02 0.20 -0.22 -0.04 7.74 7.69 1autC1 ASN 101 HA -0.01 0.07 0.28 -0.75 4.76 4.35 1autC1 ASN 101 HB2 0.04 0.19 -0.36 -0.04 2.88 2.71 1autC1 ASN 101 HB3 -0.38 -0.05 0.08 -0.04 2.79 2.39 1autC1 ASP 102 H 0.12 0.16 -0.25 -0.55 8.40 7.88 1autC1 ASP 102 HA 0.02 0.07 0.35 -0.75 4.63 4.33 1autC1 ASP 102 HB2 0.27 0.29 -0.02 -0.04 2.71 3.21 1autC1 ASP 102 HB3 0.15 0.00 0.20 -0.04 2.70 3.01 1autC1 ILE 103 H -0.19 0.65 0.19 -0.55 8.25 8.35 1autC1 ILE 103 HA -0.09 0.23 1.05 -0.75 4.18 4.62 1autC1 ILE 103 HB -0.33 0.00 -0.32 -0.04 1.89 1.19 1autC1 ILE 103 HG12 0.19 0.01 -0.31 -0.04 1.49 1.33 1autC1 ILE 103 HG13 0.02 0.12 0.03 -0.04 1.21 1.34 1autC1 ILE 103 HG23 -0.92 -0.01 -0.09 -0.04 0.93 -0.13 1autC1 ILE 103 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 1autC1 ALA 104 H 0.03 0.94 0.31 -0.55 8.40 9.13 1autC1 ALA 104 HA 0.24 0.18 0.98 -0.75 4.34 4.98 1autC1 ALA 104 HB3 0.03 -0.02 -0.22 -0.04 1.41 1.16 1autC1 LEU 105 H 0.35 0.78 0.20 -0.55 8.37 9.15 1autC1 LEU 105 HA 0.22 0.19 1.02 -0.75 4.35 5.02 1autC1 LEU 105 HB2 -0.02 -0.05 -0.04 -0.04 1.64 1.49 1autC1 LEU 105 HB3 -0.03 0.01 0.16 -0.04 1.64 1.74 1autC1 LEU 105 HG 0.45 0.02 -0.22 -0.04 1.64 1.85 1autC1 LEU 105 HD13 0.15 0.07 -0.03 -0.04 0.93 1.07 1autC1 LEU 105 HD23 -0.72 -0.02 -0.09 -0.04 0.89 0.02 1autC1 LEU 106 H 0.22 0.65 0.23 -0.55 8.37 8.92 1autC1 LEU 106 HA 0.05 0.18 0.93 -0.75 4.35 4.75 1autC1 LEU 106 HB2 0.07 -0.08 -0.05 -0.04 1.64 1.54 1autC1 LEU 106 HB3 -0.00 0.03 -0.12 -0.04 1.64 1.51 1autC1 LEU 106 HG 0.10 -0.01 -0.27 -0.04 1.64 1.42 1autC1 LEU 106 HD13 0.04 0.01 -0.25 -0.04 0.93 0.69 1autC1 LEU 106 HD23 0.03 -0.00 -0.32 -0.04 0.89 0.55 1autC1 HIS 107 H -0.09 0.79 0.31 -0.55 8.41 8.87 1autC1 HIS 107 HA -0.95 0.21 0.94 -0.75 4.63 4.08 1autC1 HIS 107 HB2 -0.80 -0.00 0.01 -0.04 3.26 2.42 1autC1 HIS 107 HB3 -0.42 -0.10 0.30 -0.04 3.20 2.93 1autC1 HIS 107 HD2 -1.76 0.29 0.10 -0.04 6.97 5.55 1autC1 HIS 107 HE1 -0.05 -0.04 -0.01 -0.04 7.75 7.61 1autC1 LEU 108 H -0.32 0.36 0.04 -0.55 8.37 7.91 1autC1 LEU 108 HA -0.21 -0.05 0.28 -0.75 4.35 3.63 1autC1 LEU 108 HB2 -0.16 -0.03 0.05 -0.04 1.64 1.46 1autC1 LEU 108 HB3 -0.13 0.07 0.01 -0.04 1.64 1.55 1autC1 LEU 108 HG -0.05 -0.02 -0.09 -0.04 1.64 1.45 1autC1 LEU 108 HD13 -0.03 -0.01 -0.25 -0.04 0.93 0.60 1autC1 LEU 108 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 1autC1 ALA 109 H -0.18 0.57 0.33 -0.55 8.40 8.57 1autC1 ALA 109 HA -0.28 0.12 0.70 -0.75 4.34 4.13 1autC1 ALA 109 HB3 -0.12 -0.03 0.11 -0.04 1.41 1.33 1autC1 GLN 110 H -0.13 0.08 -0.33 -0.55 8.47 7.53 1autC1 GLN 110 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.86 1autC1 GLN 110 HE22 0.00 0.16 -0.07 -0.04 7.69 7.74 1autC1 GLN 110 HA -0.06 0.16 0.52 -0.75 4.36 4.22 1autC1 GLN 110 HB2 -0.05 0.04 -0.17 -0.04 2.15 1.92 1autC1 GLN 110 HB3 -0.04 -0.09 -0.03 -0.04 2.02 1.83 1autC1 GLN 110 HG2 -0.02 0.15 -0.07 -0.04 2.40 2.42 1autC1 GLN 110 HG3 -0.02 -0.00 0.06 -0.04 2.39 2.39 1autC1 PRO 111 HA -0.00 0.07 0.31 -0.51 4.44 4.31 1autC1 PRO 111 HB2 0.01 0.06 -0.08 -0.04 2.28 2.24 1autC1 PRO 111 HB3 0.03 -0.02 0.00 -0.04 2.02 1.99 1autC1 PRO 111 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1autC1 PRO 111 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 1autC1 PRO 111 HD2 -0.02 0.10 0.17 -0.04 3.68 3.90 1autC1 PRO 111 HD3 -0.01 0.14 0.07 -0.04 3.65 3.81 1autC1 ALA 112 H 0.01 0.84 0.37 -0.55 8.40 9.08 1autC1 ALA 112 HA 0.01 0.00 0.48 -0.75 4.34 4.08 1autC1 ALA 112 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 1autC1 THR 113 H 0.02 0.11 0.14 -0.55 8.28 8.00 1autC1 THR 113 HA 0.01 0.03 0.50 -0.75 4.39 4.18 1autC1 THR 113 HB 0.03 -0.02 0.12 -0.04 4.32 4.40 1autC1 THR 113 HG23 0.02 0.02 -0.06 -0.04 1.22 1.15 1autC1 LEU 114 H 0.01 0.09 0.24 -0.55 8.37 8.16 1autC1 LEU 114 HA 0.02 0.35 0.67 -0.75 4.35 4.64 1autC1 LEU 114 HB2 0.01 -0.08 0.20 -0.04 1.64 1.73 1autC1 LEU 114 HB3 0.02 -0.01 0.02 -0.04 1.64 1.62 1autC1 LEU 114 HG 0.04 0.05 0.12 -0.04 1.64 1.82 1autC1 LEU 114 HD13 0.02 0.04 -0.08 -0.04 0.93 0.87 1autC1 LEU 114 HD23 0.01 -0.03 0.05 -0.04 0.89 0.88 1autC1 SER 115 H 0.00 0.47 0.23 -0.55 8.46 8.62 1autC1 SER 115 HA -0.01 0.19 0.70 -0.75 4.49 4.62 1autC1 SER 115 HB2 -0.03 -0.06 0.13 -0.04 3.95 3.95 1autC1 SER 115 HB3 0.00 0.19 -0.30 -0.04 3.93 3.77 1autC1 GLN 116 H -0.05 0.20 0.13 -0.55 8.47 8.20 1autC1 GLN 116 HE21 -0.03 0.04 0.02 -0.04 6.97 6.96 1autC1 GLN 116 HE22 -0.03 -0.01 0.07 -0.04 7.69 7.68 1autC1 GLN 116 HA -0.06 0.11 0.25 -0.75 4.36 3.91 1autC1 GLN 116 HB2 -0.13 0.04 -0.02 -0.04 2.15 1.99 1autC1 GLN 116 HB3 -0.08 0.04 0.12 -0.04 2.02 2.06 1autC1 GLN 116 HG2 -0.08 -0.07 0.14 -0.04 2.40 2.35 1autC1 GLN 116 HG3 -0.09 0.03 0.03 -0.04 2.39 2.32 1autC1 THR 117 H -0.09 -0.05 -0.63 -0.55 8.28 6.96 1autC1 THR 117 HA -0.19 0.26 0.98 -0.75 4.39 4.69 1autC1 THR 117 HB -0.23 -0.01 0.13 -0.04 4.32 4.16 1autC1 THR 117 HG23 -0.34 -0.01 -0.19 -0.04 1.22 0.64 1autC1 ILE 118 H -0.05 0.24 -0.22 -0.55 8.25 7.67 1autC1 ILE 118 HA -0.03 0.41 0.85 -0.75 4.18 4.66 1autC1 ILE 118 HB 0.02 -0.04 0.22 -0.04 1.89 2.05 1autC1 ILE 118 HG12 0.04 0.04 -0.00 -0.04 1.49 1.52 1autC1 ILE 118 HG13 0.02 -0.16 -0.52 -0.04 1.21 0.51 1autC1 ILE 118 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.85 1autC1 ILE 118 HD13 0.06 0.04 -0.08 -0.04 0.88 0.85 1autC1 VAL 119 H -0.04 0.14 -0.10 -0.55 8.24 7.68 1autC1 VAL 119 HA 0.08 0.15 0.84 -0.75 4.13 4.44 1autC1 VAL 119 HB 0.15 0.08 0.02 -0.04 2.12 2.33 1autC1 VAL 119 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 1autC1 VAL 119 HG23 0.13 -0.02 -0.17 -0.04 0.95 0.85 1autC1 PRO 120 HA 0.30 0.19 0.77 -0.51 4.44 5.19 1autC1 PRO 120 HB2 0.13 0.03 -0.10 -0.04 2.28 2.30 1autC1 PRO 120 HB3 0.17 -0.03 -0.32 -0.04 2.02 1.79 1autC1 PRO 120 HG2 0.07 -0.02 -0.11 -0.04 2.03 1.93 1autC1 PRO 120 HG3 0.12 0.03 -0.30 -0.04 2.03 1.84 1autC1 PRO 120 HD2 0.11 0.08 0.14 -0.04 3.68 3.97 1autC1 PRO 120 HD3 0.09 0.16 0.10 -0.04 3.65 3.96 1autC1 ILE 121 H 0.23 0.34 0.25 -0.55 8.25 8.52 1autC1 ILE 121 HA -0.50 0.07 0.52 -0.75 4.18 3.52 1autC1 ILE 121 HB -0.78 -0.04 0.03 -0.04 1.89 1.05 1autC1 ILE 121 HG12 -0.40 -0.08 -0.22 -0.04 1.49 0.75 1autC1 ILE 121 HG13 -0.29 0.12 -0.08 -0.04 1.21 0.92 1autC1 ILE 121 HG23 -0.03 0.02 -0.25 -0.04 0.93 0.63 1autC1 ILE 121 HD13 -1.22 -0.01 -0.21 -0.04 0.88 -0.60 1autC1 CYS 122 H -0.24 0.40 0.28 -0.55 8.50 8.40 1autC1 CYS 122 HA 0.03 0.16 0.68 -0.75 4.58 4.70 1autC1 CYS 122 HB2 -0.37 0.01 0.08 -0.04 2.97 2.65 1autC1 CYS 122 HB3 0.07 0.02 0.05 -0.04 2.97 3.06 1autC1 LEU 123 H 0.13 0.18 0.21 -0.55 8.37 8.35 1autC1 LEU 123 HA 0.12 0.12 0.81 -0.75 4.35 4.65 1autC1 LEU 123 HB2 0.17 -0.02 0.14 -0.04 1.64 1.89 1autC1 LEU 123 HB3 0.12 0.04 0.02 -0.04 1.64 1.78 1autC1 LEU 123 HG 0.09 0.09 -0.03 -0.04 1.64 1.76 1autC1 LEU 123 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.84 1autC1 LEU 123 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 1autC1 PRO 124 HA -0.08 0.17 0.86 -0.51 4.44 4.88 1autC1 PRO 124 HB2 -0.32 -0.03 0.02 -0.04 2.28 1.91 1autC1 PRO 124 HB3 -0.52 0.03 -0.02 -0.04 2.02 1.47 1autC1 PRO 124 HG2 -0.05 -0.03 0.06 -0.04 2.03 1.96 1autC1 PRO 124 HG3 -0.07 0.13 0.03 -0.04 2.03 2.08 1autC1 PRO 124 HD2 0.07 0.10 0.27 -0.04 3.68 4.08 1autC1 PRO 124 HD3 0.16 0.08 0.14 -0.04 3.65 3.99 1autC1 ASP 125 H -0.19 0.10 0.16 -0.55 8.40 7.92 1autC1 ASP 125 HA -0.03 0.16 0.49 -0.75 4.63 4.49 1autC1 ASP 125 HB2 -0.08 0.15 0.16 -0.04 2.71 2.89 1autC1 ASP 125 HB3 -0.14 -0.22 0.08 -0.04 2.70 2.39 1autC1 SER 126 H -0.04 0.17 0.19 -0.55 8.46 8.23 1autC1 SER 126 HA -0.05 0.16 0.45 -0.75 4.49 4.30 1autC1 SER 126 HB2 -0.04 -0.03 0.15 -0.04 3.95 3.99 1autC1 SER 126 HB3 -0.04 0.07 0.09 -0.04 3.93 4.01 1autC1 GLY 127 H -0.08 0.07 -0.03 -0.55 8.43 7.85 1autC1 GLY 127 HA2 -0.08 0.12 0.32 -0.51 4.01 3.86 1autC1 GLY 127 HA3 -0.09 0.10 0.24 -0.51 4.01 3.75 1autC1 LEU 128 H -0.18 0.03 -0.25 -0.55 8.37 7.42 1autC1 LEU 128 HA -0.32 0.11 0.42 -0.75 4.35 3.80 1autC1 LEU 128 HB2 -0.35 -0.06 0.11 -0.04 1.64 1.30 1autC1 LEU 128 HB3 -0.45 0.06 0.00 -0.04 1.64 1.21 1autC1 LEU 128 HG -0.65 0.03 0.02 -0.04 1.64 1.00 1autC1 LEU 128 HD13 -1.19 0.01 -0.05 -0.04 0.93 -0.34 1autC1 LEU 128 HD23 -1.14 -0.01 0.03 -0.04 0.89 -0.27 1autC1 ALA 128 H -0.19 0.34 -0.41 -0.55 8.40 7.58 1autC1 ALA 128 HA -0.18 -0.00 0.37 -0.75 4.34 3.77 1autC1 ALA 128 HB3 -0.10 0.05 0.09 -0.04 1.41 1.42 1autC1 GLU 128 H -0.10 0.52 0.05 -0.55 8.60 8.52 1autC1 GLU 128 HA -0.07 0.04 0.36 -0.75 4.29 3.86 1autC1 GLU 128 HB2 -0.07 -0.00 0.05 -0.04 2.09 2.03 1autC1 GLU 128 HB3 -0.06 0.02 -0.01 -0.04 1.99 1.89 1autC1 GLU 128 HG2 -0.07 0.11 0.05 -0.04 2.34 2.39 1autC1 GLU 128 HG3 -0.06 -0.01 -0.00 -0.04 2.34 2.23 1autC1 ARG 128 H -0.12 0.39 -0.29 -0.55 8.46 7.89 1autC1 ARG 128 HA -0.07 0.06 0.45 -0.75 4.34 4.02 1autC1 ARG 128 HB2 -0.14 0.04 0.12 -0.04 1.90 1.88 1autC1 ARG 128 HB3 -0.09 -0.04 0.00 -0.04 1.80 1.64 1autC1 ARG 128 HG2 -0.06 -0.03 -0.00 -0.04 1.67 1.53 1autC1 ARG 128 HG3 -0.09 0.09 0.11 -0.04 1.67 1.74 1autC1 ARG 128 HD2 -0.05 0.01 -0.02 -0.04 3.22 3.12 1autC1 ARG 128 HD3 -0.05 -0.05 -0.02 -0.04 3.22 3.05 1autC1 GLU 129 H -0.18 0.38 -0.19 -0.55 8.60 8.06 1autC1 GLU 129 HA -0.09 0.24 1.03 -0.75 4.29 4.71 1autC1 GLU 129 HB2 -0.35 -0.08 0.17 -0.04 2.09 1.78 1autC1 GLU 129 HB3 -0.13 0.01 0.02 -0.04 1.99 1.84 1autC1 GLU 129 HG2 -0.18 -0.13 -0.41 -0.04 2.34 1.59 1autC1 GLU 129 HG3 -0.46 -0.05 0.01 -0.04 2.34 1.80 1autC1 LEU 129 H -0.24 0.26 0.19 -0.55 8.37 8.03 1autC1 LEU 129 HA -0.09 0.04 0.30 -0.75 4.35 3.84 1autC1 LEU 129 HB2 -0.14 -0.04 0.13 -0.04 1.64 1.54 1autC1 LEU 129 HB3 -0.08 0.00 -0.05 -0.04 1.64 1.47 1autC1 LEU 129 HG -0.34 0.01 -0.05 -0.04 1.64 1.22 1autC1 LEU 129 HD13 -0.22 -0.01 -0.16 -0.04 0.93 0.49 1autC1 LEU 129 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.67 1autC1 ASN 130 H -0.09 0.75 -0.14 -0.55 8.53 8.50 1autC1 ASN 130 HD21 -0.04 -0.14 -0.08 -0.04 7.03 6.73 1autC1 ASN 130 HD22 -0.05 0.03 -0.16 -0.04 7.74 7.52 1autC1 ASN 130 HA -0.05 0.09 0.59 -0.75 4.76 4.64 1autC1 ASN 130 HB2 -0.06 0.08 -0.09 -0.04 2.88 2.77 1autC1 ASN 130 HB3 -0.04 -0.05 0.08 -0.04 2.79 2.74 1autC1 GLN 131 H -0.06 0.48 -0.51 -0.55 8.47 7.83 1autC1 GLN 131 HE21 -0.04 -0.10 0.04 -0.04 6.97 6.83 1autC1 GLN 131 HE22 -0.04 0.24 0.05 -0.04 7.69 7.89 1autC1 GLN 131 HA -0.04 -0.01 0.52 -0.75 4.36 4.08 1autC1 GLN 131 HB2 -0.05 0.08 -0.08 -0.04 2.15 2.05 1autC1 GLN 131 HB3 -0.04 0.03 0.04 -0.04 2.02 2.01 1autC1 GLN 131 HG2 -0.03 0.01 0.04 -0.04 2.40 2.38 1autC1 GLN 131 HG3 -0.03 0.06 -0.03 -0.04 2.39 2.36 1autC1 ALA 132 H -0.03 0.06 0.14 -0.55 8.40 8.03 1autC1 ALA 132 HA -0.04 0.11 0.24 -0.75 4.34 3.89 1autC1 ALA 132 HB3 -0.03 -0.02 0.08 -0.04 1.41 1.39 1autC1 GLY 133 H -0.04 0.62 0.29 -0.55 8.43 8.76 1autC1 GLY 133 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.79 1autC1 GLY 133 HA3 -0.01 0.16 0.83 -0.51 4.01 4.47 1autC1 GLN 134 H -0.03 0.48 -0.07 -0.55 8.47 8.30 1autC1 GLN 134 HE21 0.01 -0.04 0.04 -0.04 6.97 6.94 1autC1 GLN 134 HE22 0.01 0.28 0.01 -0.04 7.69 7.94 1autC1 GLN 134 HA -0.01 -0.01 0.42 -0.75 4.36 4.01 1autC1 GLN 134 HB2 -0.03 0.15 0.08 -0.04 2.15 2.30 1autC1 GLN 134 HB3 -0.04 -0.01 0.18 -0.04 2.02 2.12 1autC1 GLN 134 HG2 -0.04 0.07 0.02 -0.04 2.40 2.41 1autC1 GLN 134 HG3 -0.01 -0.02 -0.34 -0.04 2.39 1.98 1autC1 GLU 135 H 0.01 0.11 0.26 -0.55 8.60 8.43 1autC1 GLU 135 HA 0.01 0.04 0.60 -0.75 4.29 4.19 1autC1 GLU 135 HB2 0.03 0.03 0.13 -0.04 2.09 2.23 1autC1 GLU 135 HB3 0.05 -0.06 0.09 -0.04 1.99 2.03 1autC1 GLU 135 HG2 0.07 -0.05 -0.11 -0.04 2.34 2.21 1autC1 GLU 135 HG3 0.06 0.13 -0.17 -0.04 2.34 2.32 1autC1 THR 136 H 0.02 0.90 0.41 -0.55 8.28 9.05 1autC1 THR 136 HA 0.11 0.21 1.10 -0.75 4.39 5.06 1autC1 THR 136 HB 0.02 0.00 -0.08 -0.04 4.32 4.23 1autC1 THR 136 HG23 -0.02 0.01 -0.32 -0.04 1.22 0.84 1autC1 LEU 137 H 0.15 0.82 0.37 -0.55 8.37 9.16 1autC1 LEU 137 HA 0.14 0.30 1.05 -0.75 4.35 5.09 1autC1 LEU 137 HB2 0.22 -0.00 0.05 -0.04 1.64 1.87 1autC1 LEU 137 HB3 0.06 -0.03 -0.01 -0.04 1.64 1.61 1autC1 LEU 137 HG 0.15 0.02 -0.11 -0.04 1.64 1.66 1autC1 LEU 137 HD13 0.18 0.01 -0.16 -0.04 0.93 0.93 1autC1 LEU 137 HD23 -0.21 -0.01 -0.10 -0.04 0.89 0.52 1autC1 VAL 138 H 0.11 0.68 0.37 -0.55 8.24 8.85 1autC1 VAL 138 HA 0.09 0.40 1.18 -0.75 4.13 5.05 1autC1 VAL 138 HB 0.12 -0.07 -0.02 -0.04 2.12 2.12 1autC1 VAL 138 HG13 0.22 0.02 -0.20 -0.04 0.97 0.97 1autC1 VAL 138 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 1autC1 THR 139 H 0.09 0.36 0.26 -0.55 8.28 8.45 1autC1 THR 139 HA 0.02 0.32 1.22 -0.75 4.39 5.19 1autC1 THR 139 HB -0.18 -0.02 0.04 -0.04 4.32 4.11 1autC1 THR 139 HG23 -0.03 0.08 -0.08 -0.04 1.22 1.14 1autC1 GLY 140 H -0.18 0.63 0.34 -0.55 8.43 8.68 1autC1 GLY 140 HA2 -0.11 0.06 0.42 -0.51 4.01 3.88 1autC1 GLY 140 HA3 0.03 0.03 0.47 -0.51 4.01 4.02 1autC1 TRP 141 H 0.35 0.19 0.11 -0.55 7.97 8.07 1autC1 TRP 141 HE1 -0.08 0.38 -0.14 -0.04 10.20 10.32 1autC1 TRP 141 HA 0.06 0.23 0.75 -0.75 4.62 4.91 1autC1 TRP 141 HB2 0.01 0.02 -0.04 -0.04 3.23 3.18 1autC1 TRP 141 HB3 0.02 0.00 0.05 -0.04 3.23 3.26 1autC1 TRP 141 HD1 0.02 -0.06 -0.55 -0.04 7.22 6.59 1autC1 TRP 141 HE3 0.03 0.01 -0.04 -0.04 7.59 7.55 1autC1 TRP 141 HZ2 0.03 0.06 -0.59 -0.04 7.44 6.89 1autC1 TRP 141 HZ3 0.04 0.10 -0.21 -0.04 7.13 7.01 1autC1 TRP 141 HH2 0.03 0.10 -0.23 -0.04 7.19 7.05 1autC1 GLY 142 H 0.17 -0.12 -0.19 -0.55 8.43 7.75 1autC1 GLY 142 HA2 0.04 0.06 0.28 -0.51 4.01 3.87 1autC1 GLY 142 HA3 0.12 -0.06 0.03 -0.51 4.01 3.59 1autC1 TYR 143 H 0.12 0.44 0.14 -0.55 8.29 8.43 1autC1 TYR 143 HA -0.06 0.00 0.35 -0.75 4.56 4.11 1autC1 TYR 143 HB2 0.05 -0.17 0.16 -0.04 3.06 3.05 1autC1 TYR 143 HB3 0.03 0.15 -0.02 -0.04 2.98 3.10 1autC1 TYR 143 HD2 0.02 -0.01 0.02 -0.04 7.15 7.13 1autC1 TYR 143 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.81 1autC1 HIS 144 H -0.02 0.04 0.16 -0.55 8.41 8.05 1autC1 HIS 144 HA 0.04 0.51 0.61 -0.75 4.63 5.03 1autC1 HIS 144 HB2 0.02 0.04 0.12 -0.04 3.26 3.40 1autC1 HIS 144 HB3 -0.00 -0.21 0.26 -0.04 3.20 3.21 1autC1 HIS 144 HD2 0.00 0.16 -0.12 -0.04 6.97 6.97 1autC1 HIS 144 HE1 -0.12 0.12 0.14 -0.04 7.75 7.84 1autC1 SER 145 H 0.11 0.04 0.22 -0.55 8.46 8.29 1autC1 SER 145 HA 0.06 0.10 0.38 -0.75 4.49 4.28 1autC1 SER 145 HB2 0.02 -0.08 0.18 -0.04 3.95 4.02 1autC1 SER 145 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 1autC1 SER 146 H 0.03 0.12 0.09 -0.55 8.46 8.16 1autC1 SER 146 HA 0.04 0.21 0.60 -0.75 4.49 4.58 1autC1 SER 146 HB2 0.01 -0.03 0.21 -0.04 3.95 4.10 1autC1 SER 146 HB3 0.01 0.01 0.14 -0.04 3.93 4.05 1autC1 ARG 147 H 0.04 0.44 -0.17 -0.55 8.46 8.22 1autC1 ARG 147 HA 0.02 0.14 0.86 -0.75 4.34 4.60 1autC1 ARG 147 HB2 0.02 0.04 0.00 -0.04 1.90 1.93 1autC1 ARG 147 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 1autC1 ARG 147 HG2 0.01 -0.06 -0.12 -0.04 1.67 1.46 1autC1 ARG 147 HG3 0.01 0.02 -0.04 -0.04 1.67 1.61 1autC1 ARG 147 HD2 0.01 0.21 -0.65 -0.04 3.22 2.76 1autC1 ARG 147 HD3 0.01 -0.09 -0.31 -0.04 3.22 2.80 1autC1 GLU 148 H 0.01 0.06 0.08 -0.55 8.60 8.21 1autC1 GLU 148 HA 0.02 0.16 0.52 -0.75 4.29 4.24 1autC1 GLU 148 HB2 0.01 0.04 0.08 -0.04 2.09 2.17 1autC1 GLU 148 HB3 0.01 -0.18 0.20 -0.04 1.99 1.98 1autC1 GLU 148 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 1autC1 GLU 148 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 1autC1 LYS 149 H 0.01 0.24 0.17 -0.55 8.42 8.28 1autC1 LYS 149 HA 0.01 0.01 0.48 -0.75 4.32 4.07 1autC1 LYS 149 HB2 0.00 0.07 -0.22 -0.04 1.87 1.67 1autC1 LYS 149 HB3 0.00 -0.20 -0.09 -0.04 1.79 1.47 1autC1 LYS 149 HG2 -0.01 -0.08 0.16 -0.04 1.46 1.48 1autC1 LYS 149 HG3 -0.01 0.64 0.24 -0.04 1.46 2.29 1autC1 LYS 149 HD2 -0.01 -0.04 -0.16 -0.04 1.69 1.44 1autC1 LYS 149 HD3 -0.02 0.15 0.03 -0.04 1.68 1.80 1autC1 LYS 149 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 1autC1 LYS 149 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.84 1autC1 GLU 149 H 0.01 0.14 0.23 -0.55 8.60 8.43 1autC1 GLU 149 HA 0.00 0.15 0.87 -0.75 4.29 4.56 1autC1 GLU 149 HB2 -0.00 0.03 0.02 -0.04 2.09 2.10 1autC1 GLU 149 HB3 -0.00 -0.06 0.14 -0.04 1.99 2.02 1autC1 GLU 149 HG2 0.00 -0.07 -0.04 -0.04 2.34 2.19 1autC1 GLU 149 HG3 0.01 0.19 -0.34 -0.04 2.34 2.16 1autC1 ALA 149 H 0.00 0.10 0.15 -0.55 8.40 8.10 1autC1 ALA 149 HA 0.01 0.09 0.55 -0.75 4.34 4.24 1autC1 ALA 149 HB3 0.00 0.00 0.08 -0.04 1.41 1.46 1autC1 LYS 149 H 0.01 0.24 0.17 -0.55 8.42 8.28 1autC1 LYS 149 HA 0.01 0.01 0.48 -0.75 4.32 4.07 1autC1 LYS 149 HB2 0.00 0.07 -0.22 -0.04 1.87 1.67 1autC1 LYS 149 HB3 0.00 -0.20 -0.09 -0.04 1.79 1.47 1autC1 LYS 149 HG2 -0.01 -0.08 0.16 -0.04 1.46 1.48 1autC1 LYS 149 HG3 -0.01 0.64 0.24 -0.04 1.46 2.29 1autC1 LYS 149 HD2 -0.01 -0.04 -0.16 -0.04 1.69 1.44 1autC1 LYS 149 HD3 -0.02 0.15 0.03 -0.04 1.68 1.80 1autC1 LYS 149 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 1autC1 LYS 149 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.84 1autC1 ARG 149 H 0.01 0.12 0.13 -0.55 8.46 8.18 1autC1 ARG 149 HA 0.02 0.16 0.61 -0.75 4.34 4.38 1autC1 ARG 149 HB2 0.02 0.02 0.09 -0.04 1.90 1.99 1autC1 ARG 149 HB3 0.03 -0.07 0.13 -0.04 1.80 1.84 1autC1 ARG 149 HG2 0.03 0.04 -0.23 -0.04 1.67 1.47 1autC1 ARG 149 HG3 0.02 0.02 0.02 -0.04 1.67 1.70 1autC1 ARG 149 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 1autC1 ARG 149 HD3 0.03 0.02 -0.04 -0.04 3.22 3.19 1autC1 ASN 150 H 0.03 -0.02 0.02 -0.55 8.53 8.02 1autC1 ASN 150 HD21 0.04 -0.04 0.12 -0.04 7.03 7.10 1autC1 ASN 150 HD22 0.05 -0.13 0.13 -0.04 7.74 7.74 1autC1 ASN 150 HA 0.04 0.12 0.24 -0.75 4.76 4.40 1autC1 ASN 150 HB2 0.05 -0.05 -0.07 -0.04 2.88 2.78 1autC1 ASN 150 HB3 0.06 -0.02 0.17 -0.04 2.79 2.95 1autC1 ARG 151 H 0.02 0.14 0.00 -0.55 8.46 8.06 1autC1 ARG 151 HA 0.03 0.13 0.90 -0.75 4.34 4.65 1autC1 ARG 151 HB2 0.01 0.08 0.00 -0.04 1.90 1.96 1autC1 ARG 151 HB3 0.04 0.04 -0.07 -0.04 1.80 1.76 1autC1 ARG 151 HG2 0.01 -0.25 0.13 -0.04 1.67 1.52 1autC1 ARG 151 HG3 -0.01 0.10 0.22 -0.04 1.67 1.95 1autC1 ARG 151 HD2 0.01 0.06 0.01 -0.04 3.22 3.26 1autC1 ARG 151 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 1autC1 THR 152 H -0.02 0.00 0.00 -0.55 8.28 7.72 1autC1 THR 152 HA -0.09 0.25 0.79 -0.75 4.39 4.58 1autC1 THR 152 HB -0.19 0.07 -0.14 -0.04 4.32 4.02 1autC1 THR 152 HG23 -0.27 -0.01 -0.06 -0.04 1.22 0.83 1autC1 PHE 153 H -0.01 -0.00 0.05 -0.55 8.34 7.82 1autC1 PHE 153 HA 0.11 0.37 0.87 -0.75 4.62 5.22 1autC1 PHE 153 HB2 -0.02 -0.24 0.27 -0.04 3.15 3.12 1autC1 PHE 153 HB3 -0.06 0.06 0.18 -0.04 3.06 3.21 1autC1 PHE 153 HD2 -0.05 0.01 0.00 -0.04 7.28 7.20 1autC1 PHE 153 HE2 -0.06 0.03 -0.05 -0.04 7.38 7.26 1autC1 PHE 153 HZ -0.03 0.03 -0.05 -0.04 7.32 7.23 1autC1 VAL 154 H 0.13 0.42 -0.43 -0.55 8.24 7.81 1autC1 VAL 154 HA 0.00 0.26 0.95 -0.75 4.13 4.59 1autC1 VAL 154 HB -0.03 -0.08 -0.07 -0.04 2.12 1.91 1autC1 VAL 154 HG13 -0.22 0.03 -0.18 -0.04 0.97 0.55 1autC1 VAL 154 HG23 -0.16 -0.03 -0.06 -0.04 0.95 0.66 1autC1 LEU 155 H -0.17 0.42 0.19 -0.55 8.37 8.26 1autC1 LEU 155 HA -1.17 0.04 0.35 -0.75 4.35 2.82 1autC1 LEU 155 HB2 -0.73 0.07 0.11 -0.04 1.64 1.04 1autC1 LEU 155 HB3 -0.24 -0.10 0.11 -0.04 1.64 1.37 1autC1 LEU 155 HG -0.37 0.05 -0.15 -0.04 1.64 1.13 1autC1 LEU 155 HD13 -1.36 0.01 -0.07 -0.04 0.93 -0.53 1autC1 LEU 155 HD23 -0.32 -0.00 0.00 -0.04 0.89 0.53 1autC1 ASN 156 H -0.33 0.47 0.38 -0.55 8.53 8.50 1autC1 ASN 156 HD21 -0.39 -0.05 -0.16 -0.04 7.03 6.40 1autC1 ASN 156 HD22 -0.34 -0.07 -0.22 -0.04 7.74 7.08 1autC1 ASN 156 HA -0.04 0.15 0.98 -0.75 4.76 5.09 1autC1 ASN 156 HB2 -0.07 0.09 0.07 -0.04 2.88 2.93 1autC1 ASN 156 HB3 -0.15 -0.09 -0.09 -0.04 2.79 2.42 1autC1 PHE 157 H -0.21 0.74 0.30 -0.55 8.34 8.61 1autC1 PHE 157 HA -0.06 0.29 1.00 -0.75 4.62 5.10 1autC1 PHE 157 HB2 -0.04 0.02 -0.04 -0.04 3.15 3.05 1autC1 PHE 157 HB3 -0.09 -0.03 -0.26 -0.04 3.06 2.64 1autC1 PHE 157 HD2 -0.03 0.01 -0.40 -0.04 7.28 6.82 1autC1 PHE 157 HE2 -0.01 0.12 -0.17 -0.04 7.38 7.28 1autC1 PHE 157 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.20 1autC1 ILE 158 H 0.12 0.70 0.34 -0.55 8.25 8.86 1autC1 ILE 158 HA -0.13 0.16 0.89 -0.75 4.18 4.35 1autC1 ILE 158 HB 0.01 0.02 -0.13 -0.04 1.89 1.75 1autC1 ILE 158 HG12 0.06 0.08 -0.08 -0.04 1.49 1.51 1autC1 ILE 158 HG13 0.08 -0.13 0.04 -0.04 1.21 1.15 1autC1 ILE 158 HG23 -0.05 0.02 -0.26 -0.04 0.93 0.61 1autC1 ILE 158 HD13 0.10 -0.00 -0.34 -0.04 0.88 0.60 1autC1 LYS 159 H 0.03 0.21 0.10 -0.55 8.42 8.20 1autC1 LYS 159 HA 0.14 0.33 1.07 -0.75 4.32 5.10 1autC1 LYS 159 HB2 0.26 -0.04 -0.01 -0.04 1.87 2.04 1autC1 LYS 159 HB3 0.11 -0.03 0.19 -0.04 1.79 2.02 1autC1 LYS 159 HG2 0.10 0.04 -0.15 -0.04 1.46 1.41 1autC1 LYS 159 HG3 0.16 0.01 -0.08 -0.04 1.46 1.51 1autC1 LYS 159 HD2 0.16 -0.02 -0.02 -0.04 1.69 1.76 1autC1 LYS 159 HD3 0.09 -0.01 -0.04 -0.04 1.68 1.68 1autC1 LYS 159 HE2 0.09 0.00 -0.07 -0.04 2.99 2.97 1autC1 LYS 159 HE3 0.13 -0.00 -0.08 -0.04 2.99 3.00 1autC1 ILE 160 H 0.05 0.55 0.20 -0.55 8.25 8.50 1autC1 ILE 160 HA 0.03 0.21 0.87 -0.75 4.18 4.54 1autC1 ILE 160 HB 0.02 0.02 -0.12 -0.04 1.89 1.77 1autC1 ILE 160 HG12 0.01 -0.02 -0.24 -0.04 1.49 1.20 1autC1 ILE 160 HG13 -0.07 -0.01 -0.28 -0.04 1.21 0.80 1autC1 ILE 160 HG23 0.04 -0.00 -0.26 -0.04 0.93 0.67 1autC1 ILE 160 HD13 0.00 -0.01 -0.32 -0.04 0.88 0.51 1autC1 PRO 161 HA -0.01 0.26 0.81 -0.51 4.44 4.98 1autC1 PRO 161 HB2 -0.01 0.07 -0.12 -0.04 2.28 2.18 1autC1 PRO 161 HB3 0.01 0.04 -0.07 -0.04 2.02 1.96 1autC1 PRO 161 HG2 0.00 0.08 0.02 -0.04 2.03 2.09 1autC1 PRO 161 HG3 0.02 0.04 -0.00 -0.04 2.03 2.05 1autC1 PRO 161 HD2 0.03 0.02 0.08 -0.04 3.68 3.77 1autC1 PRO 161 HD3 0.03 0.17 0.01 -0.04 3.65 3.81 1autC1 VAL 162 H -0.04 0.79 0.19 -0.55 8.24 8.62 1autC1 VAL 162 HA -0.10 0.03 0.54 -0.75 4.13 3.84 1autC1 VAL 162 HB -0.05 -0.04 0.15 -0.04 2.12 2.14 1autC1 VAL 162 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.66 1autC1 VAL 162 HG23 -0.07 0.09 0.00 -0.04 0.95 0.93 1autC1 VAL 163 H -0.15 0.71 0.50 -0.55 8.24 8.75 1autC1 VAL 163 HA -0.15 0.15 0.87 -0.75 4.13 4.25 1autC1 VAL 163 HB -0.45 -0.03 -0.02 -0.04 2.12 1.58 1autC1 VAL 163 HG13 -0.70 0.02 -0.28 -0.04 0.97 -0.04 1autC1 VAL 163 HG23 -0.51 0.00 -0.00 -0.04 0.95 0.40 1autC1 PRO 164 HA -0.02 0.08 0.56 -0.51 4.44 4.55 1autC1 PRO 164 HB2 -0.00 -0.11 0.04 -0.04 2.28 2.16 1autC1 PRO 164 HB3 -0.02 0.10 0.15 -0.04 2.02 2.21 1autC1 PRO 164 HG2 -0.05 -0.06 0.13 -0.04 2.03 2.01 1autC1 PRO 164 HG3 -0.02 0.11 0.10 -0.04 2.03 2.17 1autC1 PRO 164 HD2 -0.12 0.14 0.25 -0.04 3.68 3.91 1autC1 PRO 164 HD3 -0.06 0.17 0.16 -0.04 3.65 3.89 1autC1 HIS 165 H 0.08 0.20 0.24 -0.55 8.41 8.38 1autC1 HIS 165 HA -0.03 0.11 0.38 -0.75 4.63 4.33 1autC1 HIS 165 HB2 -0.02 0.10 0.20 -0.04 3.26 3.50 1autC1 HIS 165 HB3 -0.01 -0.08 0.18 -0.04 3.20 3.25 1autC1 HIS 165 HD2 0.01 0.12 0.03 -0.04 6.97 7.09 1autC1 HIS 165 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 1autC1 ASN 166 H 0.13 0.11 -0.04 -0.55 8.53 8.18 1autC1 ASN 166 HD21 0.04 0.04 0.04 -0.04 7.03 7.10 1autC1 ASN 166 HD22 0.04 0.01 0.04 -0.04 7.74 7.78 1autC1 ASN 166 HA 0.09 0.10 0.41 -0.75 4.76 4.61 1autC1 ASN 166 HB2 0.05 -0.01 0.03 -0.04 2.88 2.91 1autC1 ASN 166 HB3 0.06 0.07 0.03 -0.04 2.79 2.90 1autC1 GLU 167 H 0.01 0.09 -0.35 -0.55 8.60 7.81 1autC1 GLU 167 HA 0.06 0.08 0.40 -0.75 4.29 4.07 1autC1 GLU 167 HB2 -0.04 0.15 0.07 -0.04 2.09 2.23 1autC1 GLU 167 HB3 0.10 0.03 -0.05 -0.04 1.99 2.04 1autC1 GLU 167 HG2 0.02 -0.10 -0.01 -0.04 2.34 2.22 1autC1 GLU 167 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1autC1 CYS 168 H -0.07 0.44 -0.18 -0.55 8.50 8.14 1autC1 CYS 168 HA 0.21 0.00 0.36 -0.75 4.58 4.40 1autC1 CYS 168 HB2 -0.19 0.06 -0.02 -0.04 2.97 2.78 1autC1 CYS 168 HB3 -0.18 0.12 0.10 -0.04 2.97 2.96 1autC1 SER 169 H -0.11 0.53 -0.10 -0.55 8.46 8.23 1autC1 SER 169 HA 0.01 0.02 0.34 -0.75 4.49 4.11 1autC1 SER 169 HB2 0.01 0.08 0.09 -0.04 3.95 4.08 1autC1 SER 169 HB3 0.02 -0.03 0.06 -0.04 3.93 3.94 1autC1 GLU 170 H 0.04 0.33 -0.32 -0.55 8.60 8.11 1autC1 GLU 170 HA 0.04 0.02 0.46 -0.75 4.29 4.06 1autC1 GLU 170 HB2 0.07 0.16 0.15 -0.04 2.09 2.42 1autC1 GLU 170 HB3 0.05 -0.05 0.00 -0.04 1.99 1.95 1autC1 GLU 170 HG2 0.04 -0.05 0.03 -0.04 2.34 2.32 1autC1 GLU 170 HG3 0.04 0.21 0.09 -0.04 2.34 2.64 1autC1 VAL 171 H 0.09 0.33 -0.17 -0.55 8.24 7.94 1autC1 VAL 171 HA 0.06 0.21 1.03 -0.75 4.13 4.68 1autC1 VAL 171 HB 0.02 0.05 0.19 -0.04 2.12 2.34 1autC1 VAL 171 HG13 0.03 -0.00 -0.02 -0.04 0.97 0.94 1autC1 VAL 171 HG23 0.04 -0.01 0.00 -0.04 0.95 0.94 1autC1 MET 172 H 0.09 0.53 0.03 -0.55 8.47 8.57 1autC1 MET 172 HA 0.12 0.02 0.79 -0.75 4.52 4.69 1autC1 MET 172 HB2 0.18 0.17 -0.03 -0.04 2.15 2.43 1autC1 MET 172 HB3 0.29 -0.18 0.00 -0.04 2.03 2.10 1autC1 MET 172 HG2 0.07 0.21 -0.02 -0.04 2.63 2.84 1autC1 MET 172 HG3 -0.07 -0.07 -0.13 -0.04 2.56 2.25 1autC1 MET 172 HE3 -0.05 -0.03 0.01 -0.04 2.10 1.99 1autC1 SER 173 H 0.14 0.05 0.15 -0.55 8.46 8.25 1autC1 SER 173 HA 0.07 0.16 0.49 -0.75 4.49 4.46 1autC1 SER 173 HB2 0.08 0.02 0.11 -0.04 3.95 4.11 1autC1 SER 173 HB3 0.07 -0.07 0.03 -0.04 3.93 3.93 1autC1 ASN 174 H 0.20 -0.05 -0.10 -0.55 8.53 8.02 1autC1 ASN 174 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.96 1autC1 ASN 174 HD22 0.19 -0.04 -0.06 -0.04 7.74 7.79 1autC1 ASN 174 HA -0.01 0.14 0.65 -0.75 4.76 4.78 1autC1 ASN 174 HB2 -0.10 -0.02 -0.13 -0.04 2.88 2.58 1autC1 ASN 174 HB3 -0.38 0.01 0.01 -0.04 2.79 2.39 1autC1 MET 175 H -0.05 0.09 0.08 -0.55 8.47 8.04 1autC1 MET 175 HA 0.10 0.14 0.29 -0.75 4.52 4.31 1autC1 MET 175 HB2 0.03 -0.07 -0.02 -0.04 2.15 2.05 1autC1 MET 175 HB3 0.05 0.03 -0.03 -0.04 2.03 2.05 1autC1 MET 175 HG2 0.00 0.10 0.01 -0.04 2.63 2.70 1autC1 MET 175 HG3 -0.05 -0.04 0.14 -0.04 2.56 2.56 1autC1 MET 175 HE3 0.01 0.00 -0.04 -0.04 2.10 2.04 1autC1 VAL 176 H 0.13 0.24 0.09 -0.55 8.24 8.15 1autC1 VAL 176 HA 0.36 0.08 0.70 -0.75 4.13 4.53 1autC1 VAL 176 HB -0.15 -0.01 0.14 -0.04 2.12 2.06 1autC1 VAL 176 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.72 1autC1 VAL 176 HG23 0.09 0.04 -0.20 -0.04 0.95 0.84 1autC1 SER 177 H 0.24 0.17 0.01 -0.55 8.46 8.33 1autC1 SER 177 HA 0.18 0.23 0.64 -0.75 4.49 4.79 1autC1 SER 177 HB2 0.08 0.00 0.15 -0.04 3.95 4.14 1autC1 SER 177 HB3 0.11 0.11 0.02 -0.04 3.93 4.13 1autC1 GLU 178 H 0.06 0.17 0.16 -0.55 8.60 8.44 1autC1 GLU 178 HA 0.01 0.28 0.67 -0.75 4.29 4.50 1autC1 GLU 178 HB2 -0.04 -0.02 0.15 -0.04 2.09 2.15 1autC1 GLU 178 HB3 -0.06 0.03 0.19 -0.04 1.99 2.10 1autC1 GLU 178 HG2 -0.16 -0.00 0.01 -0.04 2.34 2.15 1autC1 GLU 178 HG3 -0.12 0.02 0.06 -0.04 2.34 2.25 1autC1 ASN 179 H 0.09 0.02 -0.45 -0.55 8.53 7.64 1autC1 ASN 179 HD21 0.00 0.09 -0.01 -0.04 7.03 7.07 1autC1 ASN 179 HD22 0.06 -0.06 0.02 -0.04 7.74 7.72 1autC1 ASN 179 HA 0.00 0.22 0.76 -0.75 4.76 4.99 1autC1 ASN 179 HB2 0.12 -0.08 0.05 -0.04 2.88 2.93 1autC1 ASN 179 HB3 0.18 -0.01 0.21 -0.04 2.79 3.13 1autC1 MET 180 H 0.13 0.33 -0.48 -0.55 8.47 7.90 1autC1 MET 180 HA 0.14 0.18 1.05 -0.75 4.52 5.14 1autC1 MET 180 HB2 0.19 0.20 0.00 -0.04 2.15 2.51 1autC1 MET 180 HB3 0.12 0.05 -0.03 -0.04 2.03 2.12 1autC1 MET 180 HG2 0.30 0.09 -0.07 -0.04 2.63 2.90 1autC1 MET 180 HG3 0.23 -0.25 -0.33 -0.04 2.56 2.17 1autC1 MET 180 HE3 0.24 0.05 -0.04 -0.04 2.10 2.32 1autC1 LEU 181 H 0.09 0.72 0.35 -0.55 8.37 8.98 1autC1 LEU 181 HA 0.04 0.15 0.73 -0.75 4.35 4.52 1autC1 LEU 181 HB2 0.07 -0.09 -0.25 -0.04 1.64 1.32 1autC1 LEU 181 HB3 0.10 -0.08 -0.14 -0.04 1.64 1.49 1autC1 LEU 181 HG -0.04 0.01 -0.23 -0.04 1.64 1.34 1autC1 LEU 181 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 1autC1 LEU 181 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.66 1autC1 CYS 182 H -0.03 0.28 0.20 -0.55 8.50 8.39 1autC1 CYS 182 HA 0.07 0.29 1.11 -0.75 4.58 5.29 1autC1 CYS 182 HB2 -0.20 0.02 -0.04 -0.04 2.97 2.71 1autC1 CYS 182 HB3 -0.11 0.02 -0.08 -0.04 2.97 2.75 1autC1 ALA 183 H 0.13 0.52 0.31 -0.55 8.40 8.81 1autC1 ALA 183 HA -0.12 0.15 0.97 -0.75 4.34 4.59 1autC1 ALA 183 HB3 -0.20 -0.00 -0.31 -0.04 1.41 0.85 1autC1 GLY 184 H -0.00 0.61 0.24 -0.55 8.43 8.73 1autC1 GLY 184 HA2 0.09 0.04 0.34 -0.51 4.01 3.97 1autC1 GLY 184 HA3 0.23 0.11 0.65 -0.51 4.01 4.49 1autC1 ILE 184 H 0.09 0.24 0.09 -0.55 8.25 8.12 1autC1 ILE 184 HA 0.12 0.15 0.92 -0.75 4.18 4.61 1autC1 ILE 184 HB 0.04 -0.08 0.18 -0.04 1.89 1.98 1autC1 ILE 184 HG12 0.04 0.04 0.01 -0.04 1.49 1.54 1autC1 ILE 184 HG13 0.05 -0.12 -0.28 -0.04 1.21 0.83 1autC1 ILE 184 HG23 0.04 0.06 -0.06 -0.04 0.93 0.93 1autC1 ILE 184 HD13 0.03 0.01 0.07 -0.04 0.88 0.94 1autC1 LEU 185 H 0.13 0.12 0.06 -0.55 8.37 8.13 1autC1 LEU 185 HA -0.09 0.15 0.37 -0.75 4.35 4.02 1autC1 LEU 185 HB2 0.03 -0.05 0.11 -0.04 1.64 1.69 1autC1 LEU 185 HB3 -0.03 0.07 0.08 -0.04 1.64 1.72 1autC1 LEU 185 HG -0.28 -0.05 -0.15 -0.04 1.64 1.12 1autC1 LEU 185 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 1autC1 LEU 185 HD23 -0.32 0.06 -0.30 -0.04 0.89 0.29 1autC1 GLY 186 H -0.04 0.52 0.34 -0.55 8.43 8.71 1autC1 GLY 186 HA2 -0.00 -0.03 0.44 -0.51 4.01 3.91 1autC1 GLY 186 HA3 0.00 0.07 0.49 -0.51 4.01 4.06 1autC1 ASP 186 H -0.01 0.44 -0.55 -0.55 8.40 7.74 1autC1 ASP 186 HA -0.00 0.11 0.77 -0.75 4.63 4.75 1autC1 ASP 186 HB2 0.01 0.02 0.01 -0.04 2.71 2.70 1autC1 ASP 186 HB3 0.01 0.21 0.12 -0.04 2.70 3.00 1autC1 ARG 187 H -0.01 0.10 0.13 -0.55 8.46 8.13 1autC1 ARG 187 HA -0.02 0.32 0.83 -0.75 4.34 4.72 1autC1 ARG 187 HB2 -0.01 -0.04 0.02 -0.04 1.90 1.82 1autC1 ARG 187 HB3 -0.01 -0.05 0.14 -0.04 1.80 1.83 1autC1 ARG 187 HG2 -0.01 0.15 -0.31 -0.04 1.67 1.46 1autC1 ARG 187 HG3 -0.01 -0.03 -0.09 -0.04 1.67 1.50 1autC1 ARG 187 HD2 -0.00 -0.10 0.02 -0.04 3.22 3.09 1autC1 ARG 187 HD3 -0.00 0.14 0.07 -0.04 3.22 3.38 1autC1 GLN 188 H -0.00 0.04 -0.06 -0.55 8.47 7.90 1autC1 GLN 188 HE21 -0.03 -0.01 0.12 -0.04 6.97 7.01 1autC1 GLN 188 HE22 -0.09 0.18 0.14 -0.04 7.69 7.88 1autC1 GLN 188 HA -0.01 0.39 0.51 -0.75 4.36 4.50 1autC1 GLN 188 HB2 0.01 -0.05 0.12 -0.04 2.15 2.19 1autC1 GLN 188 HB3 0.00 -0.05 -0.06 -0.04 2.02 1.87 1autC1 GLN 188 HG2 -0.05 0.27 0.07 -0.04 2.40 2.65 1autC1 GLN 188 HG3 -0.02 -0.13 0.10 -0.04 2.39 2.29 1autC1 ASP 189 H 0.02 0.42 0.32 -0.55 8.40 8.61 1autC1 ASP 189 HA 0.09 0.07 0.43 -0.75 4.63 4.47 1autC1 ASP 189 HB2 0.02 0.17 -0.37 -0.04 2.71 2.49 1autC1 ASP 189 HB3 0.02 -0.06 -0.07 -0.04 2.70 2.55 1autC1 ALA 190 H 0.07 0.09 0.06 -0.55 8.40 8.08 1autC1 ALA 190 HA 0.08 0.15 0.51 -0.75 4.34 4.32 1autC1 ALA 190 HB3 0.04 -0.01 -0.02 -0.04 1.41 1.38 1autC1 CYS 191 H 0.09 0.17 0.06 -0.55 8.50 8.27 1autC1 CYS 191 HA 0.08 0.12 0.36 -0.75 4.58 4.38 1autC1 CYS 191 HB2 0.10 0.11 -0.56 -0.04 2.97 2.58 1autC1 CYS 191 HB3 0.16 0.13 -0.11 -0.04 2.97 3.11 1autC1 GLU 192 H 0.15 0.20 0.11 -0.55 8.60 8.51 1autC1 GLU 192 HA 0.16 0.03 0.49 -0.75 4.29 4.21 1autC1 GLU 192 HB2 0.39 0.00 0.17 -0.04 2.09 2.61 1autC1 GLU 192 HB3 0.29 0.09 0.05 -0.04 1.99 2.38 1autC1 GLU 192 HG2 0.06 -0.01 0.09 -0.04 2.34 2.43 1autC1 GLU 192 HG3 0.01 0.06 0.05 -0.04 2.34 2.42 1autC1 GLY 193 H 0.16 0.18 0.25 -0.55 8.43 8.47 1autC1 GLY 193 HA2 0.12 0.26 0.29 -0.51 4.01 4.16 1autC1 GLY 193 HA3 0.10 0.14 0.49 -0.51 4.01 4.23 1autC1 ASP 194 H 0.14 0.43 -0.20 -0.55 8.40 8.21 1autC1 ASP 194 HA 0.15 0.11 0.77 -0.75 4.63 4.90 1autC1 ASP 194 HB2 0.10 0.05 0.08 -0.04 2.71 2.91 1autC1 ASP 194 HB3 0.11 0.02 0.01 -0.04 2.70 2.79 1autC1 SER 195 H 0.13 0.02 0.02 -0.55 8.46 8.09 1autC1 SER 195 HA 0.09 0.08 0.37 -0.75 4.49 4.27 1autC1 SER 195 HB2 0.14 -0.01 0.13 -0.04 3.95 4.16 1autC1 SER 195 HB3 -0.10 0.00 0.05 -0.04 3.93 3.84 1autC1 GLY 196 H 0.04 0.74 0.36 -0.55 8.43 9.03 1autC1 GLY 196 HA2 0.04 -0.06 0.42 -0.51 4.01 3.89 1autC1 GLY 196 HA3 0.04 0.18 0.65 -0.51 4.01 4.37 1autC1 GLY 197 H 0.11 0.36 -0.29 -0.55 8.43 8.06 1autC1 GLY 197 HA2 0.14 0.08 0.52 -0.51 4.01 4.24 1autC1 GLY 197 HA3 0.13 0.21 0.41 -0.51 4.01 4.25 1autC1 PRO 198 HA 0.12 0.24 0.45 -0.51 4.44 4.74 1autC1 PRO 198 HB2 0.09 0.01 -0.04 -0.04 2.28 2.29 1autC1 PRO 198 HB3 0.14 0.04 0.01 -0.04 2.02 2.16 1autC1 PRO 198 HG2 0.21 -0.03 0.22 -0.04 2.03 2.39 1autC1 PRO 198 HG3 0.35 0.06 0.09 -0.04 2.03 2.48 1autC1 PRO 198 HD2 0.13 0.13 0.35 -0.04 3.68 4.25 1autC1 PRO 198 HD3 0.17 0.28 0.23 -0.04 3.65 4.29 1autC1 MET 199 H 0.09 0.61 0.29 -0.55 8.47 8.91 1autC1 MET 199 HA 0.04 0.26 0.84 -0.75 4.52 4.91 1autC1 MET 199 HB2 -0.04 -0.02 -0.16 -0.04 2.15 1.89 1autC1 MET 199 HB3 0.00 -0.24 0.16 -0.04 2.03 1.91 1autC1 MET 199 HG2 -0.08 0.11 -0.25 -0.04 2.63 2.36 1autC1 MET 199 HG3 -0.41 0.01 -0.22 -0.04 2.56 1.90 1autC1 MET 199 HE3 -0.39 0.01 -0.28 -0.04 2.10 1.39 1autC1 VAL 200 H 0.10 0.77 0.32 -0.55 8.24 8.88 1autC1 VAL 200 HA 0.11 0.25 1.11 -0.75 4.13 4.84 1autC1 VAL 200 HB 0.43 -0.03 0.02 -0.04 2.12 2.50 1autC1 VAL 200 HG13 -0.11 -0.00 -0.19 -0.04 0.97 0.63 1autC1 VAL 200 HG23 0.12 0.05 -0.02 -0.04 0.95 1.07 1autC1 ALA 201 H 0.24 0.47 0.33 -0.55 8.40 8.89 1autC1 ALA 201 HA 0.16 0.13 0.72 -0.75 4.34 4.59 1autC1 ALA 201 HB3 0.03 0.03 -0.05 -0.04 1.41 1.38 1autC1 SER 202 H -0.39 0.21 0.16 -0.55 8.46 7.89 1autC1 SER 202 HA -0.72 0.35 1.03 -0.75 4.49 4.40 1autC1 SER 202 HB2 -0.81 -0.10 -0.19 -0.04 3.95 2.81 1autC1 SER 202 HB3 -2.85 0.03 -0.15 -0.04 3.93 0.92 1autC1 PHE 203 H -0.07 0.86 0.24 -0.55 8.34 8.81 1autC1 PHE 203 HA -0.04 0.14 0.86 -0.75 4.62 4.82 1autC1 PHE 203 HB2 0.10 0.01 -0.06 -0.04 3.15 3.16 1autC1 PHE 203 HB3 0.43 0.01 0.14 -0.04 3.06 3.59 1autC1 PHE 203 HD2 -0.07 0.03 0.02 -0.04 7.28 7.22 1autC1 PHE 203 HE2 -0.20 0.01 -0.01 -0.04 7.38 7.13 1autC1 PHE 203 HZ -0.25 0.01 -0.02 -0.04 7.32 7.01 1autC1 HIS 204 H -0.01 0.21 0.04 -0.55 8.41 8.10 1autC1 HIS 204 HA -0.23 0.05 0.35 -0.75 4.63 4.04 1autC1 HIS 204 HB2 -0.33 0.12 -0.16 -0.04 3.26 2.85 1autC1 HIS 204 HB3 -0.21 0.03 0.19 -0.04 3.20 3.16 1autC1 HIS 204 HD2 -0.24 0.01 -0.00 -0.04 6.97 6.70 1autC1 HIS 204 HE1 -0.29 0.03 0.01 -0.04 7.75 7.45 1autC1 GLY 205 H -0.15 0.05 -0.26 -0.55 8.43 7.52 1autC1 GLY 205 HA2 -0.12 -0.00 0.27 -0.51 4.01 3.65 1autC1 GLY 205 HA3 -0.07 0.14 0.40 -0.51 4.01 3.97 1autC1 THR 206 H -0.16 0.47 -0.52 -0.55 8.28 7.53 1autC1 THR 206 HA -0.13 0.15 0.78 -0.75 4.39 4.44 1autC1 THR 206 HB -0.39 -0.02 0.02 -0.04 4.32 3.89 1autC1 THR 206 HG23 -0.33 0.01 -0.00 -0.04 1.22 0.86 1autC1 TRP 207 H -0.05 0.20 0.15 -0.55 7.97 7.72 1autC1 TRP 207 HE1 0.06 0.04 -0.07 -0.04 10.20 10.19 1autC1 TRP 207 HA -0.16 0.19 0.87 -0.75 4.62 4.77 1autC1 TRP 207 HB2 -0.46 0.01 0.15 -0.04 3.23 2.88 1autC1 TRP 207 HB3 -0.46 0.01 -0.05 -0.04 3.23 2.69 1autC1 TRP 207 HD1 0.08 0.03 0.00 -0.04 7.22 7.30 1autC1 TRP 207 HE3 -0.04 -0.03 -0.23 -0.04 7.59 7.24 1autC1 TRP 207 HZ2 0.02 0.01 -0.07 -0.04 7.44 7.36 1autC1 TRP 207 HZ3 0.03 0.05 -0.25 -0.04 7.13 6.91 1autC1 TRP 207 HH2 0.01 0.02 -0.08 -0.04 7.19 7.10 1autC1 PHE 208 H 0.06 0.66 0.37 -0.55 8.34 8.87 1autC1 PHE 208 HA -0.07 0.25 0.90 -0.75 4.62 4.95 1autC1 PHE 208 HB2 -0.07 0.03 0.03 -0.04 3.15 3.10 1autC1 PHE 208 HB3 -0.06 0.04 -0.05 -0.04 3.06 2.94 1autC1 PHE 208 HD2 -0.03 0.04 -0.28 -0.04 7.28 6.97 1autC1 PHE 208 HE2 0.11 0.05 -0.06 -0.04 7.38 7.44 1autC1 PHE 208 HZ 0.06 0.01 -0.05 -0.04 7.32 7.30 1autC1 LEU 209 H 0.11 0.63 0.29 -0.55 8.37 8.86 1autC1 LEU 209 HA 0.00 0.07 0.70 -0.75 4.35 4.37 1autC1 LEU 209 HB2 -0.02 0.04 -0.01 -0.04 1.64 1.61 1autC1 LEU 209 HB3 0.05 -0.03 0.15 -0.04 1.64 1.76 1autC1 LEU 209 HG 0.06 -0.04 -0.33 -0.04 1.64 1.29 1autC1 LEU 209 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 1autC1 LEU 209 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.78 1autC1 VAL 210 H 0.04 0.51 0.37 -0.55 8.24 8.61 1autC1 VAL 210 HA 0.02 0.06 0.82 -0.75 4.13 4.28 1autC1 VAL 210 HB 0.00 0.18 0.09 -0.04 2.12 2.35 1autC1 VAL 210 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 1autC1 VAL 210 HG23 0.01 0.01 -0.18 -0.04 0.95 0.75 1autC1 GLY 211 H 0.05 0.31 0.33 -0.55 8.43 8.57 1autC1 GLY 211 HA2 0.11 0.30 0.88 -0.51 4.01 4.79 1autC1 GLY 211 HA3 0.11 -0.02 0.25 -0.51 4.01 3.85 1autC1 LEU 212 H 0.18 0.12 0.30 -0.55 8.37 8.43 1autC1 LEU 212 HA 0.15 0.47 0.87 -0.75 4.35 5.09 1autC1 LEU 212 HB2 0.09 -0.09 0.03 -0.04 1.64 1.63 1autC1 LEU 212 HB3 0.08 0.01 -0.05 -0.04 1.64 1.64 1autC1 LEU 212 HG 0.09 -0.08 -0.29 -0.04 1.64 1.32 1autC1 LEU 212 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.74 1autC1 LEU 212 HD23 0.10 0.10 -0.18 -0.04 0.89 0.87 1autC1 VAL 213 H 0.15 0.66 0.11 -0.55 8.24 8.61 1autC1 VAL 213 HA -0.21 0.05 0.40 -0.75 4.13 3.61 1autC1 VAL 213 HB 0.08 -0.14 0.12 -0.04 2.12 2.14 1autC1 VAL 213 HG13 -0.03 -0.01 -0.28 -0.04 0.97 0.61 1autC1 VAL 213 HG23 0.18 0.06 -0.10 -0.04 0.95 1.05 1autC1 SER 214 H -0.29 0.40 0.48 -0.55 8.46 8.50 1autC1 SER 214 HA 0.20 0.09 1.16 -0.75 4.49 5.19 1autC1 SER 214 HB2 0.11 -0.06 0.03 -0.04 3.95 4.00 1autC1 SER 214 HB3 0.03 0.07 0.00 -0.04 3.93 4.00 1autC1 TRP 215 H -0.26 0.64 0.39 -0.55 7.97 8.18 1autC1 TRP 215 HE1 0.04 -0.02 -0.05 -0.04 10.20 10.12 1autC1 TRP 215 HA -0.02 0.08 0.57 -0.75 4.62 4.50 1autC1 TRP 215 HB2 -0.02 0.02 0.15 -0.04 3.23 3.33 1autC1 TRP 215 HB3 -0.01 0.12 -0.12 -0.04 3.23 3.18 1autC1 TRP 215 HD1 0.05 -0.07 -0.16 -0.04 7.22 6.99 1autC1 TRP 215 HE3 -0.01 0.06 -0.22 -0.04 7.59 7.38 1autC1 TRP 215 HZ2 0.02 0.05 -0.15 -0.04 7.44 7.32 1autC1 TRP 215 HZ3 0.01 -0.08 -0.16 -0.04 7.13 6.86 1autC1 TRP 215 HH2 0.01 0.12 -0.45 -0.04 7.19 6.83 1autC1 GLY 216 H 0.33 0.34 0.25 -0.55 8.43 8.80 1autC1 GLY 216 HA2 -0.03 0.12 0.51 -0.51 4.01 4.10 1autC1 GLY 216 HA3 0.00 0.08 0.35 -0.51 4.01 3.93 1autC1 GLU 217 H 0.05 0.29 0.05 -0.55 8.60 8.44 1autC1 GLU 217 HA 0.10 0.11 0.83 -0.75 4.29 4.58 1autC1 GLU 217 HB2 0.08 0.03 0.21 -0.04 2.09 2.36 1autC1 GLU 217 HB3 0.10 0.04 0.09 -0.04 1.99 2.17 1autC1 GLU 217 HG2 0.18 0.08 -0.05 -0.04 2.34 2.52 1autC1 GLU 217 HG3 0.33 -0.10 -0.37 -0.04 2.34 2.16 1autC1 GLY 219 H 0.05 0.15 0.05 -0.55 8.43 8.14 1autC1 GLY 219 HA2 0.02 0.05 0.28 -0.51 4.01 3.85 1autC1 GLY 219 HA3 0.01 0.14 0.62 -0.51 4.01 4.27 1autC1 CYS 220 H 0.00 0.25 0.00 -0.55 8.50 8.21 1autC1 CYS 220 HA 0.01 0.14 0.54 -0.75 4.58 4.52 1autC1 CYS 220 HB2 0.03 -0.05 0.02 -0.04 2.97 2.92 1autC1 CYS 220 HB3 0.04 0.10 -0.07 -0.04 2.97 2.99 1autC1 GLY 221 H -0.01 0.17 -0.05 -0.55 8.43 7.99 1autC1 GLY 221 HA2 -0.01 0.14 0.14 -0.51 4.01 3.76 1autC1 GLY 221 HA3 -0.00 0.09 0.37 -0.51 4.01 3.95 1autC1 LEU 221 H -0.08 -0.02 -0.29 -0.55 8.37 7.44 1autC1 LEU 221 HA -0.05 0.09 0.49 -0.75 4.35 4.12 1autC1 LEU 221 HB2 -0.32 0.03 0.02 -0.04 1.64 1.34 1autC1 LEU 221 HB3 -0.33 -0.05 0.03 -0.04 1.64 1.25 1autC1 LEU 221 HG -0.06 -0.16 -0.02 -0.04 1.64 1.36 1autC1 LEU 221 HD13 0.02 0.05 -0.01 -0.04 0.93 0.96 1autC1 LEU 221 HD23 0.02 0.03 -0.04 -0.04 0.89 0.85 1autC1 LEU 222 H -0.02 0.13 0.15 -0.55 8.37 8.09 1autC1 LEU 222 HA -0.07 0.38 0.45 -0.75 4.35 4.36 1autC1 LEU 222 HB2 0.02 -0.01 0.05 -0.04 1.64 1.66 1autC1 LEU 222 HB3 -0.01 -0.05 0.14 -0.04 1.64 1.68 1autC1 LEU 222 HG 0.01 -0.06 0.08 -0.04 1.64 1.63 1autC1 LEU 222 HD13 0.01 0.04 0.02 -0.04 0.93 0.96 1autC1 LEU 222 HD23 -0.01 0.02 -0.21 -0.04 0.89 0.64 1autC1 HIS 223 H -0.30 -0.00 -0.44 -0.55 8.41 7.12 1autC1 HIS 223 HA -0.11 0.24 1.04 -0.75 4.63 5.05 1autC1 HIS 223 HB2 -0.06 0.05 0.14 -0.04 3.26 3.36 1autC1 HIS 223 HB3 -0.04 -0.03 -0.05 -0.04 3.20 3.03 1autC1 HIS 223 HD2 -0.03 -0.06 -0.01 -0.04 6.97 6.82 1autC1 HIS 223 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 1autC1 ASN 224 H -0.39 0.24 -0.16 -0.55 8.53 7.67 1autC1 ASN 224 HD21 -0.14 0.32 0.10 -0.04 7.03 7.27 1autC1 ASN 224 HD22 -0.05 0.00 0.03 -0.04 7.74 7.68 1autC1 ASN 224 HA -0.42 0.21 0.59 -0.75 4.76 4.38 1autC1 ASN 224 HB2 -0.12 -0.14 0.12 -0.04 2.88 2.70 1autC1 ASN 224 HB3 -0.13 0.18 -0.11 -0.04 2.79 2.69 1autC1 TYR 225 H -0.09 0.16 0.07 -0.55 8.29 7.88 1autC1 TYR 225 HA -0.04 0.25 0.82 -0.75 4.56 4.84 1autC1 TYR 225 HB2 -0.08 -0.03 -0.13 -0.04 3.06 2.78 1autC1 TYR 225 HB3 -0.03 0.02 -0.06 -0.04 2.98 2.87 1autC1 TYR 225 HD2 -0.03 -0.01 -0.26 -0.04 7.15 6.82 1autC1 TYR 225 HE2 -0.01 0.04 -0.29 -0.04 6.85 6.55 1autC1 GLY 226 H 0.17 0.46 0.26 -0.55 8.43 8.76 1autC1 GLY 226 HA2 -0.15 0.14 0.94 -0.51 4.01 4.43 1autC1 GLY 226 HA3 -0.02 -0.03 0.37 -0.51 4.01 3.83 1autC1 VAL 227 H -0.55 0.72 0.44 -0.55 8.24 8.31 1autC1 VAL 227 HA -0.28 0.23 1.14 -0.75 4.13 4.46 1autC1 VAL 227 HB -2.23 -0.04 0.10 -0.04 2.12 -0.10 1autC1 VAL 227 HG13 -0.41 0.01 -0.07 -0.04 0.97 0.46 1autC1 VAL 227 HG23 -1.21 0.01 -0.19 -0.04 0.95 -0.47 1autC1 TYR 228 H 0.02 0.82 0.49 -0.55 8.29 9.06 1autC1 TYR 228 HA -0.01 0.12 1.02 -0.75 4.56 4.94 1autC1 TYR 228 HB2 -0.02 0.09 -0.08 -0.04 3.06 3.00 1autC1 TYR 228 HB3 0.02 -0.10 -0.09 -0.04 2.98 2.77 1autC1 TYR 228 HD2 -0.03 0.07 -0.29 -0.04 7.15 6.86 1autC1 TYR 228 HE2 -0.00 0.06 -0.15 -0.04 6.85 6.72 1autC1 THR 229 H 0.16 0.52 0.35 -0.55 8.28 8.76 1autC1 THR 229 HA 0.16 0.18 0.71 -0.75 4.39 4.69 1autC1 THR 229 HB 0.10 -0.08 0.13 -0.04 4.32 4.43 1autC1 THR 229 HG23 0.06 0.01 -0.27 -0.04 1.22 0.97 1autC1 LYS 230 H 0.17 0.46 0.07 -0.55 8.42 8.57 1autC1 LYS 230 HA 0.09 0.18 0.47 -0.75 4.32 4.31 1autC1 LYS 230 HB2 0.07 0.04 -0.28 -0.04 1.87 1.66 1autC1 LYS 230 HB3 0.05 -0.04 0.07 -0.04 1.79 1.83 1autC1 LYS 230 HG2 -0.00 -0.24 -0.10 -0.04 1.46 1.08 1autC1 LYS 230 HG3 0.02 0.08 -0.05 -0.04 1.46 1.47 1autC1 LYS 230 HD2 -0.03 0.12 0.05 -0.04 1.69 1.79 1autC1 LYS 230 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.53 1autC1 LYS 230 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 1autC1 LYS 230 HE3 0.04 0.01 -0.23 -0.04 2.99 2.76 1autC1 VAL 231 H 0.11 0.65 0.35 -0.55 8.24 8.80 1autC1 VAL 231 HA 0.36 0.03 0.29 -0.75 4.13 4.05 1autC1 VAL 231 HB 0.09 0.17 -0.10 -0.04 2.12 2.24 1autC1 VAL 231 HG13 0.12 -0.02 -0.14 -0.04 0.97 0.90 1autC1 VAL 231 HG23 0.11 0.03 -0.18 -0.04 0.95 0.87 1autC1 SER 232 H 0.04 0.21 -0.21 -0.55 8.46 7.96 1autC1 SER 232 HA 0.01 0.10 0.38 -0.75 4.49 4.22 1autC1 SER 232 HB2 -0.04 -0.01 0.12 -0.04 3.95 3.98 1autC1 SER 232 HB3 -0.03 0.06 0.08 -0.04 3.93 4.00 1autC1 ARG 233 H -0.09 0.34 -0.58 -0.55 8.46 7.57 1autC1 ARG 233 HA -0.21 0.09 0.47 -0.75 4.34 3.93 1autC1 ARG 233 HB2 -0.76 0.17 0.08 -0.04 1.90 1.35 1autC1 ARG 233 HB3 -0.55 -0.05 0.14 -0.04 1.80 1.29 1autC1 ARG 233 HG2 -0.14 -0.08 -0.06 -0.04 1.67 1.35 1autC1 ARG 233 HG3 -0.11 0.03 0.08 -0.04 1.67 1.63 1autC1 ARG 233 HD2 -0.09 0.06 0.08 -0.04 3.22 3.23 1autC1 ARG 233 HD3 -0.10 -0.00 0.09 -0.04 3.22 3.17 1autC1 TYR 234 H 0.02 0.52 -0.38 -0.55 8.29 7.91 1autC1 TYR 234 HA 0.12 0.16 0.92 -0.75 4.56 5.01 1autC1 TYR 234 HB2 0.13 0.13 -0.00 -0.04 3.06 3.28 1autC1 TYR 234 HB3 0.33 -0.07 0.07 -0.04 2.98 3.27 1autC1 TYR 234 HD2 -0.08 0.00 -0.05 -0.04 7.15 6.98 1autC1 TYR 234 HE2 -0.48 0.02 -0.08 -0.04 6.85 6.27 1autC1 LEU 235 H 0.07 0.26 -0.06 -0.55 8.37 8.10 1autC1 LEU 235 HA -0.06 0.07 0.34 -0.75 4.35 3.94 1autC1 LEU 235 HB2 0.05 0.09 0.14 -0.04 1.64 1.87 1autC1 LEU 235 HB3 0.13 -0.01 -0.02 -0.04 1.64 1.69 1autC1 LEU 235 HG 0.14 0.04 0.02 -0.04 1.64 1.81 1autC1 LEU 235 HD13 0.03 0.02 -0.01 -0.04 0.93 0.94 1autC1 LEU 235 HD23 0.01 0.00 -0.01 -0.04 0.89 0.86 1autC1 ASP 236 H 0.09 0.14 -0.32 -0.55 8.40 7.76 1autC1 ASP 236 HA 0.11 0.07 0.37 -0.75 4.63 4.43 1autC1 ASP 236 HB2 0.09 0.01 0.02 -0.04 2.71 2.78 1autC1 ASP 236 HB3 0.07 0.06 -0.09 -0.04 2.70 2.71 1autC1 TRP 237 H 0.30 0.12 -0.18 -0.55 7.97 7.66 1autC1 TRP 237 HE1 0.00 0.03 -0.02 -0.04 10.20 10.17 1autC1 TRP 237 HA -0.02 0.06 0.38 -0.75 4.62 4.28 1autC1 TRP 237 HB2 0.16 -0.02 0.13 -0.04 3.23 3.46 1autC1 TRP 237 HB3 0.16 0.12 0.16 -0.04 3.23 3.64 1autC1 TRP 237 HD1 -0.01 0.00 0.01 -0.04 7.22 7.18 1autC1 TRP 237 HE3 0.11 0.00 -0.09 -0.04 7.59 7.57 1autC1 TRP 237 HZ2 -0.00 0.05 -0.31 -0.04 7.44 7.13 1autC1 TRP 237 HZ3 0.00 -0.04 -0.21 -0.04 7.13 6.84 1autC1 TRP 237 HH2 0.05 0.14 -0.01 -0.04 7.19 7.33 1autC1 ILE 238 H 0.19 0.58 -0.18 -0.55 8.25 8.29 1autC1 ILE 238 HA -0.43 0.03 0.27 -0.75 4.18 3.29 1autC1 ILE 238 HB -0.33 0.11 0.12 -0.04 1.89 1.74 1autC1 ILE 238 HG12 0.06 -0.02 -0.08 -0.04 1.49 1.41 1autC1 ILE 238 HG13 0.32 0.10 -0.07 -0.04 1.21 1.52 1autC1 ILE 238 HG23 -0.32 -0.00 -0.18 -0.04 0.93 0.39 1autC1 ILE 238 HD13 0.09 -0.02 -0.17 -0.04 0.88 0.74 1autC1 HIS 239 H -0.40 0.69 0.05 -0.55 8.41 8.20 1autC1 HIS 239 HA -0.22 -0.02 0.40 -0.75 4.63 4.04 1autC1 HIS 239 HB2 -0.08 0.06 0.11 -0.04 3.26 3.32 1autC1 HIS 239 HB3 -0.10 -0.03 0.07 -0.04 3.20 3.10 1autC1 HIS 239 HD2 -0.10 -0.02 0.02 -0.04 6.97 6.82 1autC1 HIS 239 HE1 0.00 0.00 -0.04 -0.04 7.75 7.67 1autC1 GLY 240 H -0.11 0.54 -0.45 -0.55 8.43 7.86 1autC1 GLY 240 HA2 -0.16 0.02 0.24 -0.51 4.01 3.60 1autC1 GLY 240 HA3 -0.20 0.07 0.23 -0.51 4.01 3.60 1autC1 HIS 241 H -0.43 0.44 -0.48 -0.55 8.41 7.40 1autC1 HIS 241 HA -0.50 0.07 0.75 -0.75 4.63 4.20 1autC1 HIS 241 HB2 -0.96 0.11 0.11 -0.04 3.26 2.48 1autC1 HIS 241 HB3 -1.12 -0.05 -0.13 -0.04 3.20 1.86 1autC1 HIS 241 HD2 -1.75 0.03 -0.13 -0.04 6.97 5.08 1autC1 HIS 241 HE1 -0.59 -0.02 -0.02 -0.04 7.75 7.08 1autC1 ILE 242 H -0.62 0.57 0.03 -0.55 8.25 7.67 1autC1 ILE 242 HA -1.01 0.03 0.43 -0.75 4.18 2.88 1autC1 ILE 242 HB -0.41 0.03 0.18 -0.04 1.89 1.64 1autC1 ILE 242 HG12 -2.30 -0.03 -0.05 -0.04 1.49 -0.92 1autC1 ILE 242 HG13 -1.08 0.10 -0.02 -0.04 1.21 0.17 1autC1 ILE 242 HG23 -0.44 -0.01 -0.07 -0.04 0.93 0.38 1autC1 ILE 242 HD13 -0.41 -0.02 -0.10 -0.04 0.88 0.31 1autC1 ARG 243 H -0.23 0.75 0.01 -0.55 8.46 8.44 1autC1 ARG 243 HA -0.08 0.04 0.33 -0.75 4.34 3.88 1autC1 ARG 243 HB2 -0.08 -0.04 0.09 -0.04 1.90 1.83 1autC1 ARG 243 HB3 -0.09 0.11 0.14 -0.04 1.80 1.92 1autC1 ARG 243 HG2 -0.05 -0.03 0.03 -0.04 1.67 1.58 1autC1 ARG 243 HG3 -0.04 -0.01 0.02 -0.04 1.67 1.59 1autC1 ARG 243 HD2 -0.05 -0.01 0.02 -0.04 3.22 3.13 1autC1 ARG 243 HD3 -0.06 0.02 0.03 -0.04 3.22 3.17 1autC1 ASP 244 H -0.09 0.71 -0.35 -0.55 8.40 8.12 1autC1 ASP 244 HA -0.08 0.09 0.52 -0.75 4.63 4.41 1autC1 ASP 244 HB2 -0.24 0.38 -0.41 -0.04 2.71 2.40 1autC1 ASP 244 HB3 -0.17 0.09 0.01 -0.04 2.70 2.58