============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 13 0.900 27.360 2.936 78.588 -99.200 -91.000 TYR 14 0.840 27.630 -0.641 70.876 -99.200 -91.000 HIS 16 0.900 33.026 -0.253 68.291 -99.200 -91.000 HIS 73 0.900 12.147 5.072 47.425 -99.200 -91.000 HIS 77 0.900 16.957 2.247 44.639 -99.200 -91.000 HIS 81 0.900 20.150 -5.475 39.057 -99.200 -91.000 TRP 87 1.040 14.079 -3.190 26.071 -99.200 -91.000 TRP6 87 1.020 12.541 -4.098 27.620 -99.200 -91.000 HIS 89 0.900 17.359 1.794 24.476 -99.200 -91.000 PHE 102 1.000 7.309 -0.798 42.474 -99.200 -91.000 TYR 103 0.840 5.507 7.355 39.811 -99.200 -91.000 TYR 104 0.840 13.081 4.356 38.582 -99.200 -91.000 HIS 125 0.900 8.490 -11.787 40.617 -99.200 -91.000 TYR 132 0.840 20.514 -7.455 44.235 -99.200 -91.000 TRP 141 1.040 25.396 18.278 43.163 -99.200 -91.000 TRP6 141 1.020 26.605 18.977 41.246 -99.200 -91.000 HIS 142 0.900 30.971 18.823 43.503 -99.200 -91.000 PHE 148 1.000 23.215 8.204 39.246 -99.200 -91.000 TYR 155 0.840 15.303 11.808 31.257 -99.200 -91.000 HIS 166 0.900 26.051 22.559 42.830 -99.200 -91.000 TYR 173 0.840 20.549 3.854 48.992 -99.200 -91.000 PHE 174 1.000 27.456 1.874 44.008 -99.200 -91.000 HIS 175 0.900 19.445 -2.096 44.331 -99.200 -91.000 TYR 178 0.840 19.546 0.457 38.793 -99.200 -91.000 HIS 186 0.900 16.156 2.512 48.404 -99.200 -91.000 PHE 192 1.000 14.753 -7.854 54.960 -99.200 -91.000 HIS 194 0.900 12.817 -13.223 47.598 -99.200 -91.000 HIS 195 0.900 6.560 -12.298 49.444 -99.200 -91.000 PHE 196 1.000 8.930 -8.074 42.362 -99.200 -91.000 TYR 205 0.840 4.231 15.885 27.570 -99.200 -91.000 TRP 206 1.040 12.769 15.649 32.645 -99.200 -91.000 TRP6 206 1.020 13.046 14.603 34.750 -99.200 -91.000 TYR 219 0.840 1.245 4.173 37.762 -99.200 -91.000 TRP 223 1.040 2.493 -8.942 49.003 -99.200 -91.000 TRP6 223 1.020 2.303 -8.709 46.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1tkyA1 MET 1 HA 0.07 0.00 0.07 -0.75 4.52 3.91 1tkyA1 MET 1 HB2 0.04 -0.10 0.10 -0.04 2.15 2.16 1tkyA1 MET 1 HB3 0.06 -0.01 0.14 -0.04 2.03 2.19 1tkyA1 MET 1 HG2 0.07 -0.10 0.18 -0.04 2.63 2.74 1tkyA1 MET 1 HG3 0.05 0.02 0.03 -0.04 2.56 2.63 1tkyA1 MET 1 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.07 1tkyA1 PRO 2 HA 0.04 -0.14 0.35 -0.51 4.44 4.19 1tkyA1 PRO 2 HB2 0.02 0.00 -0.55 -0.04 2.28 1.70 1tkyA1 PRO 2 HB3 0.01 -0.03 -1.02 -0.04 2.02 0.94 1tkyA1 PRO 2 HG2 0.02 -0.11 -0.04 -0.04 2.03 1.86 1tkyA1 PRO 2 HG3 -0.05 0.20 -0.04 -0.04 2.03 2.10 1tkyA1 PRO 2 HD2 0.02 0.01 -0.15 -0.04 3.68 3.52 1tkyA1 PRO 2 HD3 0.01 0.28 0.01 -0.04 3.65 3.91 1tkyA1 VAL 3 H 0.04 0.03 0.19 -0.55 8.24 7.95 1tkyA1 VAL 3 HA -0.00 0.22 0.93 -0.75 4.13 4.53 1tkyA1 VAL 3 HB 0.03 -0.10 0.20 -0.04 2.12 2.21 1tkyA1 VAL 3 HG13 -0.17 -0.01 -0.18 -0.04 0.97 0.57 1tkyA1 VAL 3 HG23 0.19 0.03 -0.01 -0.04 0.95 1.12 1tkyA1 ILE 4 H 0.01 0.69 0.27 -0.55 8.25 8.67 1tkyA1 ILE 4 HA 0.01 0.27 1.01 -0.75 4.18 4.71 1tkyA1 ILE 4 HB 0.17 0.00 0.13 -0.04 1.89 2.15 1tkyA1 ILE 4 HG12 0.01 -0.04 -0.14 -0.04 1.49 1.28 1tkyA1 ILE 4 HG13 0.02 0.02 -0.18 -0.04 1.21 1.03 1tkyA1 ILE 4 HG23 0.03 -0.02 -0.24 -0.04 0.93 0.66 1tkyA1 ILE 4 HD13 0.21 -0.05 -0.41 -0.04 0.88 0.58 1tkyA1 THR 5 H -0.01 0.63 0.43 -0.55 8.28 8.78 1tkyA1 THR 5 HA -0.03 0.27 1.10 -0.75 4.39 4.98 1tkyA1 THR 5 HB -0.01 -0.09 0.13 -0.04 4.32 4.31 1tkyA1 THR 5 HG23 -0.01 0.07 -0.13 -0.04 1.22 1.10 1tkyA1 LEU 6 H -0.01 0.63 0.24 -0.55 8.37 8.68 1tkyA1 LEU 6 HA 0.00 0.37 0.84 -0.75 4.35 4.81 1tkyA1 LEU 6 HB2 -0.00 -0.07 0.12 -0.04 1.64 1.65 1tkyA1 LEU 6 HB3 0.00 -0.05 0.17 -0.04 1.64 1.72 1tkyA1 LEU 6 HG 0.01 0.05 -0.12 -0.04 1.64 1.54 1tkyA1 LEU 6 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 1tkyA1 LEU 6 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 1tkyA1 PRO 7 HA 0.00 0.10 0.43 -0.51 4.44 4.46 1tkyA1 PRO 7 HB2 0.00 -0.00 0.09 -0.04 2.28 2.32 1tkyA1 PRO 7 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 1tkyA1 PRO 7 HG2 0.00 -0.03 0.18 -0.04 2.03 2.13 1tkyA1 PRO 7 HG3 0.00 0.06 0.12 -0.04 2.03 2.17 1tkyA1 PRO 7 HD2 0.00 0.02 0.29 -0.04 3.68 3.95 1tkyA1 PRO 7 HD3 0.00 0.61 0.48 -0.04 3.65 4.71 1tkyA1 ASP 8 H 0.00 0.06 -0.26 -0.55 8.40 7.65 1tkyA1 ASP 8 HA 0.00 0.17 0.57 -0.75 4.63 4.61 1tkyA1 ASP 8 HB2 0.00 0.05 0.14 -0.04 2.71 2.86 1tkyA1 ASP 8 HB3 0.00 0.00 0.08 -0.04 2.70 2.74 1tkyA1 GLY 9 H -0.00 0.55 -0.37 -0.55 8.43 8.06 1tkyA1 GLY 9 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 1tkyA1 GLY 9 HA3 -0.00 0.14 0.65 -0.51 4.01 4.29 1tkyA1 SER 10 H -0.01 -0.06 -0.32 -0.55 8.46 7.53 1tkyA1 SER 10 HA -0.01 0.09 0.45 -0.75 4.49 4.26 1tkyA1 SER 10 HB2 -0.01 0.09 0.03 -0.04 3.95 4.02 1tkyA1 SER 10 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 1tkyA1 GLN 11 H -0.04 0.17 0.24 -0.55 8.47 8.29 1tkyA1 GLN 11 HA -0.08 0.33 1.12 -0.75 4.36 4.97 1tkyA1 GLN 11 HB2 -0.09 -0.04 0.07 -0.04 2.15 2.05 1tkyA1 GLN 11 HB3 -0.25 -0.01 -0.08 -0.04 2.02 1.64 1tkyA1 GLN 11 HG2 -0.06 -0.01 -0.13 -0.04 2.40 2.16 1tkyA1 GLN 11 HG3 -0.04 0.17 -0.35 -0.04 2.39 2.13 1tkyA1 GLN 11 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 1tkyA1 GLN 11 HE22 -0.02 -0.01 -0.08 -0.04 7.69 7.54 1tkyA1 ARG 12 H -0.16 0.66 0.29 -0.55 8.46 8.70 1tkyA1 ARG 12 HA -0.24 0.13 0.94 -0.75 4.34 4.42 1tkyA1 ARG 12 HB2 0.00 -0.01 0.10 -0.04 1.90 1.95 1tkyA1 ARG 12 HB3 -0.50 0.05 -0.06 -0.04 1.80 1.24 1tkyA1 ARG 12 HG2 -0.10 0.05 -0.05 -0.04 1.67 1.53 1tkyA1 ARG 12 HG3 -0.05 -0.07 -0.42 -0.04 1.67 1.09 1tkyA1 ARG 12 HD2 0.09 -0.04 -0.11 -0.04 3.22 3.12 1tkyA1 ARG 12 HD3 0.12 0.01 -0.08 -0.04 3.22 3.24 1tkyA1 HIS 13 H -0.20 0.17 0.13 -0.55 8.41 7.97 1tkyA1 HIS 13 HA -0.07 0.16 0.84 -0.75 4.63 4.81 1tkyA1 HIS 13 HB2 -0.10 -0.03 0.12 -0.04 3.26 3.21 1tkyA1 HIS 13 HB3 -0.05 0.08 -0.04 -0.04 3.20 3.15 1tkyA1 HIS 13 HD2 -0.05 0.01 -0.02 -0.04 6.97 6.86 1tkyA1 HIS 13 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.63 1tkyA1 TYR 14 H 0.12 0.57 0.19 -0.55 8.29 8.62 1tkyA1 TYR 14 HA 0.02 0.09 0.86 -0.75 4.56 4.77 1tkyA1 TYR 14 HB2 -0.12 0.20 0.09 -0.04 3.06 3.19 1tkyA1 TYR 14 HB3 -0.36 0.02 0.08 -0.04 2.98 2.68 1tkyA1 TYR 14 HD2 -0.08 0.04 -0.08 -0.04 7.15 7.00 1tkyA1 TYR 14 HE2 -0.01 -0.02 -0.10 -0.04 6.85 6.67 1tkyA1 ASP 15 H 0.29 0.12 0.10 -0.55 8.40 8.37 1tkyA1 ASP 15 HA 0.10 0.26 0.93 -0.75 4.63 5.17 1tkyA1 ASP 15 HB2 0.09 0.01 0.19 -0.04 2.71 2.96 1tkyA1 ASP 15 HB3 0.09 -0.01 -0.01 -0.04 2.70 2.74 1tkyA1 HIS 16 H -0.02 0.21 -0.12 -0.55 8.41 7.93 1tkyA1 HIS 16 HA 0.03 0.14 0.62 -0.75 4.63 4.67 1tkyA1 HIS 16 HB2 0.02 -0.01 0.10 -0.04 3.26 3.33 1tkyA1 HIS 16 HB3 0.04 0.04 -0.09 -0.04 3.20 3.14 1tkyA1 HIS 16 HD2 -0.02 0.15 -0.08 -0.04 6.97 6.98 1tkyA1 HIS 16 HE1 0.21 0.00 -0.01 -0.04 7.75 7.91 1tkyA1 ALA 17 H 0.06 0.06 0.12 -0.55 8.40 8.09 1tkyA1 ALA 17 HA -0.09 0.33 0.54 -0.75 4.34 4.37 1tkyA1 ALA 17 HB3 -0.01 -0.04 -0.06 -0.04 1.41 1.26 1tkyA1 VAL 18 H -0.18 0.49 0.31 -0.55 8.24 8.31 1tkyA1 VAL 18 HA -0.16 0.14 0.84 -0.75 4.13 4.18 1tkyA1 VAL 18 HB -0.45 -0.07 0.00 -0.04 2.12 1.56 1tkyA1 VAL 18 HG13 -0.91 0.05 -0.24 -0.04 0.97 -0.17 1tkyA1 VAL 18 HG23 -0.61 0.02 -0.06 -0.04 0.95 0.26 1tkyA1 SER 19 H -0.10 0.07 0.13 -0.55 8.46 8.00 1tkyA1 SER 19 HA -0.06 0.46 0.79 -0.75 4.49 4.93 1tkyA1 SER 19 HB2 -0.02 0.20 -0.06 -0.04 3.95 4.03 1tkyA1 SER 19 HB3 -0.03 0.06 -0.20 -0.04 3.93 3.72 1tkyA1 PRO 20 HA -0.03 0.05 0.39 -0.51 4.44 4.33 1tkyA1 PRO 20 HB2 -0.02 -0.00 -0.01 -0.04 2.28 2.21 1tkyA1 PRO 20 HB3 -0.02 -0.00 -0.01 -0.04 2.02 1.95 1tkyA1 PRO 20 HG2 -0.01 0.05 -0.09 -0.04 2.03 1.94 1tkyA1 PRO 20 HG3 -0.02 0.01 -0.05 -0.04 2.03 1.93 1tkyA1 PRO 20 HD2 -0.02 0.18 0.05 -0.04 3.68 3.85 1tkyA1 PRO 20 HD3 -0.03 0.36 0.15 -0.04 3.65 4.09 1tkyA1 MET 21 H -0.02 0.62 -0.05 -0.55 8.47 8.48 1tkyA1 MET 21 HA 0.00 0.06 0.40 -0.75 4.52 4.23 1tkyA1 MET 21 HB2 0.01 0.01 0.01 -0.04 2.15 2.14 1tkyA1 MET 21 HB3 0.00 -0.01 -0.00 -0.04 2.03 1.98 1tkyA1 MET 21 HG2 0.02 0.03 -0.06 -0.04 2.63 2.58 1tkyA1 MET 21 HG3 0.02 -0.04 -0.16 -0.04 2.56 2.34 1tkyA1 MET 21 HE3 0.04 0.02 -0.01 -0.04 2.10 2.11 1tkyA1 ASP 22 H -0.03 0.09 -0.30 -0.55 8.40 7.61 1tkyA1 ASP 22 HA -0.00 0.07 0.36 -0.75 4.63 4.30 1tkyA1 ASP 22 HB2 -0.13 0.09 0.14 -0.04 2.71 2.77 1tkyA1 ASP 22 HB3 -0.07 0.06 -0.02 -0.04 2.70 2.63 1tkyA1 VAL 23 H -0.06 0.48 -0.22 -0.55 8.24 7.88 1tkyA1 VAL 23 HA 0.07 0.06 0.38 -0.75 4.13 3.88 1tkyA1 VAL 23 HB -0.01 0.07 0.02 -0.04 2.12 2.17 1tkyA1 VAL 23 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.84 1tkyA1 VAL 23 HG23 -0.12 0.04 -0.10 -0.04 0.95 0.73 1tkyA1 ALA 24 H 0.01 0.60 -0.16 -0.55 8.40 8.29 1tkyA1 ALA 24 HA 0.02 -0.03 0.36 -0.75 4.34 3.94 1tkyA1 ALA 24 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 1tkyA1 LEU 25 H 0.02 0.58 -0.20 -0.55 8.37 8.22 1tkyA1 LEU 25 HA 0.03 0.02 0.33 -0.75 4.35 3.98 1tkyA1 LEU 25 HB2 0.03 0.04 0.09 -0.04 1.64 1.75 1tkyA1 LEU 25 HB3 0.03 0.10 0.05 -0.04 1.64 1.78 1tkyA1 LEU 25 HG 0.03 0.00 -0.09 -0.04 1.64 1.54 1tkyA1 LEU 25 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1tkyA1 LEU 25 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.83 1tkyA1 ASP 26 H 0.05 0.34 -0.37 -0.55 8.40 7.88 1tkyA1 ASP 26 HA 0.06 0.01 0.38 -0.75 4.63 4.33 1tkyA1 ASP 26 HB2 0.12 0.12 0.13 -0.04 2.71 3.04 1tkyA1 ASP 26 HB3 0.10 -0.06 -0.00 -0.04 2.70 2.70 1tkyA1 ILE 27 H 0.04 0.36 -0.26 -0.55 8.25 7.84 1tkyA1 ILE 27 HA 0.03 0.03 0.50 -0.75 4.18 3.98 1tkyA1 ILE 27 HB 0.03 0.10 0.18 -0.04 1.89 2.16 1tkyA1 ILE 27 HG12 0.03 -0.05 -0.02 -0.04 1.49 1.41 1tkyA1 ILE 27 HG13 0.04 0.19 0.02 -0.04 1.21 1.43 1tkyA1 ILE 27 HG23 0.02 -0.05 -0.09 -0.04 0.93 0.77 1tkyA1 ILE 27 HD13 0.02 -0.04 -0.07 -0.04 0.88 0.75 1tkyA1 GLY 28 H 0.03 0.59 0.03 -0.55 8.43 8.53 1tkyA1 GLY 28 HA2 0.02 0.17 0.35 -0.51 4.01 4.04 1tkyA1 GLY 28 HA3 0.02 -0.05 0.41 -0.51 4.01 3.88 1tkyA1 PRO 29 HA 0.02 0.12 0.50 -0.51 4.44 4.57 1tkyA1 PRO 29 HB2 0.01 0.04 0.01 -0.04 2.28 2.31 1tkyA1 PRO 29 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 1tkyA1 PRO 29 HG2 0.01 -0.06 0.13 -0.04 2.03 2.08 1tkyA1 PRO 29 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1tkyA1 PRO 29 HD2 0.02 0.12 0.27 -0.04 3.68 4.05 1tkyA1 PRO 29 HD3 0.02 0.23 0.17 -0.04 3.65 4.03 1tkyA1 GLY 30 H 0.02 0.16 -0.11 -0.55 8.43 7.95 1tkyA1 GLY 30 HA2 0.02 0.11 0.39 -0.51 4.01 4.02 1tkyA1 GLY 30 HA3 0.02 0.06 0.26 -0.51 4.01 3.84 1tkyA1 LEU 31 H 0.02 0.15 -0.25 -0.55 8.37 7.74 1tkyA1 LEU 31 HA 0.03 0.04 0.40 -0.75 4.35 4.07 1tkyA1 LEU 31 HB2 0.02 -0.03 0.04 -0.04 1.64 1.63 1tkyA1 LEU 31 HB3 0.02 0.24 0.07 -0.04 1.64 1.93 1tkyA1 LEU 31 HG 0.02 -0.01 -0.14 -0.04 1.64 1.47 1tkyA1 LEU 31 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1tkyA1 LEU 31 HD23 0.02 0.02 0.00 -0.04 0.89 0.88 1tkyA1 ALA 32 H 0.03 0.41 -0.30 -0.55 8.40 8.00 1tkyA1 ALA 32 HA 0.04 -0.01 0.34 -0.75 4.34 3.96 1tkyA1 ALA 32 HB3 0.03 0.03 -0.02 -0.04 1.41 1.42 1tkyA1 LYS 33 H 0.04 0.41 -0.24 -0.55 8.42 8.07 1tkyA1 LYS 33 HA 0.06 0.06 0.43 -0.75 4.32 4.12 1tkyA1 LYS 33 HB2 0.02 0.03 0.11 -0.04 1.87 1.98 1tkyA1 LYS 33 HB3 0.03 0.06 0.12 -0.04 1.79 1.96 1tkyA1 LYS 33 HG2 -0.01 -0.01 -0.12 -0.04 1.46 1.27 1tkyA1 LYS 33 HG3 -0.03 -0.01 0.06 -0.04 1.46 1.44 1tkyA1 LYS 33 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1tkyA1 LYS 33 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1tkyA1 LYS 33 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 1tkyA1 LYS 33 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1tkyA1 ALA 34 H 0.07 0.27 -0.35 -0.55 8.40 7.85 1tkyA1 ALA 34 HA 0.21 0.07 0.61 -0.75 4.34 4.48 1tkyA1 ALA 34 HB3 0.07 -0.04 0.08 -0.04 1.41 1.48 1tkyA1 CYS 35 H 0.08 0.31 -0.30 -0.55 8.50 8.05 1tkyA1 CYS 35 HA -0.02 -0.01 0.46 -0.75 4.58 4.26 1tkyA1 CYS 35 HB2 0.02 0.02 0.09 -0.04 2.97 3.05 1tkyA1 CYS 35 HB3 0.04 0.18 0.17 -0.04 2.97 3.32 1tkyA1 ILE 36 H -0.14 0.65 0.52 -0.55 8.25 8.72 1tkyA1 ILE 36 HA -0.49 0.17 0.94 -0.75 4.18 4.05 1tkyA1 ILE 36 HB -0.24 -0.04 -0.04 -0.04 1.89 1.54 1tkyA1 ILE 36 HG12 -1.72 0.03 -0.01 -0.04 1.49 -0.25 1tkyA1 ILE 36 HG13 -0.57 0.18 -0.04 -0.04 1.21 0.74 1tkyA1 ILE 36 HG23 -0.28 -0.02 -0.18 -0.04 0.93 0.40 1tkyA1 ILE 36 HD13 -0.24 -0.03 -0.18 -0.04 0.88 0.39 1tkyA1 ALA 37 H -0.09 0.34 0.34 -0.55 8.40 8.44 1tkyA1 ALA 37 HA -0.05 -0.01 0.60 -0.75 4.34 4.13 1tkyA1 ALA 37 HB3 -0.06 0.08 -0.02 -0.04 1.41 1.36 1tkyA1 GLY 38 H -0.02 0.65 0.28 -0.55 8.43 8.79 1tkyA1 GLY 38 HA2 -0.02 0.13 0.96 -0.51 4.01 4.57 1tkyA1 GLY 38 HA3 -0.02 0.05 0.36 -0.51 4.01 3.89 1tkyA1 ARG 39 H -0.01 0.53 0.29 -0.55 8.46 8.73 1tkyA1 ARG 39 HA -0.01 0.32 0.71 -0.75 4.34 4.62 1tkyA1 ARG 39 HB2 -0.01 -0.03 -0.15 -0.04 1.90 1.66 1tkyA1 ARG 39 HB3 -0.01 -0.07 0.06 -0.04 1.80 1.74 1tkyA1 ARG 39 HG2 -0.00 -0.17 -0.41 -0.04 1.67 1.05 1tkyA1 ARG 39 HG3 -0.00 0.07 -0.55 -0.04 1.67 1.14 1tkyA1 ARG 39 HD2 -0.00 -0.04 -0.12 -0.04 3.22 3.02 1tkyA1 ARG 39 HD3 -0.00 0.06 -0.13 -0.04 3.22 3.12 1tkyA1 VAL 40 H -0.00 0.82 0.15 -0.55 8.24 8.65 1tkyA1 VAL 40 HA -0.00 0.31 1.06 -0.75 4.13 4.75 1tkyA1 VAL 40 HB -0.00 0.04 0.10 -0.04 2.12 2.22 1tkyA1 VAL 40 HG13 -0.00 0.00 -0.14 -0.04 0.97 0.79 1tkyA1 VAL 40 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 1tkyA1 ASN 41 H -0.00 0.67 0.30 -0.55 8.53 8.96 1tkyA1 ASN 41 HA 0.00 -0.01 0.40 -0.75 4.76 4.41 1tkyA1 ASN 41 HB2 0.00 0.16 -0.02 -0.04 2.88 2.98 1tkyA1 ASN 41 HB3 0.00 0.01 0.26 -0.04 2.79 3.03 1tkyA1 ASN 41 HD21 0.00 0.26 0.12 -0.04 7.03 7.37 1tkyA1 ASN 41 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 1tkyA1 GLY 42 H 0.00 0.08 -0.37 -0.55 8.43 7.59 1tkyA1 GLY 42 HA2 0.00 -0.04 0.21 -0.51 4.01 3.68 1tkyA1 GLY 42 HA3 0.00 0.15 0.48 -0.51 4.01 4.13 1tkyA1 GLU 43 H 0.00 0.54 -0.51 -0.55 8.60 8.09 1tkyA1 GLU 43 HA 0.00 0.15 0.97 -0.75 4.29 4.66 1tkyA1 GLU 43 HB2 0.01 0.09 0.09 -0.04 2.09 2.23 1tkyA1 GLU 43 HB3 0.01 0.07 -0.02 -0.04 1.99 2.01 1tkyA1 GLU 43 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.24 1tkyA1 GLU 43 HG3 0.01 0.08 -0.10 -0.04 2.34 2.29 1tkyA1 LEU 44 H 0.00 0.14 0.18 -0.55 8.37 8.15 1tkyA1 LEU 44 HA -0.01 0.17 0.70 -0.75 4.35 4.46 1tkyA1 LEU 44 HB2 -0.01 0.02 0.18 -0.04 1.64 1.79 1tkyA1 LEU 44 HB3 -0.02 0.03 0.04 -0.04 1.64 1.65 1tkyA1 LEU 44 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 1tkyA1 LEU 44 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.88 1tkyA1 LEU 44 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 1tkyA1 VAL 45 H -0.01 0.63 0.43 -0.55 8.24 8.74 1tkyA1 VAL 45 HA 0.02 0.20 0.84 -0.75 4.13 4.44 1tkyA1 VAL 45 HB 0.01 -0.05 0.10 -0.04 2.12 2.15 1tkyA1 VAL 45 HG13 0.01 0.05 -0.27 -0.04 0.97 0.72 1tkyA1 VAL 45 HG23 -0.00 0.02 -0.19 -0.04 0.95 0.74 1tkyA1 ASP 46 H 0.05 0.16 0.18 -0.55 8.40 8.24 1tkyA1 ASP 46 HA 0.03 0.16 0.69 -0.75 4.63 4.76 1tkyA1 ASP 46 HB2 0.07 0.01 0.15 -0.04 2.71 2.90 1tkyA1 ASP 46 HB3 0.08 -0.04 0.12 -0.04 2.70 2.82 1tkyA1 ALA 47 H 0.01 0.37 0.24 -0.55 8.40 8.47 1tkyA1 ALA 47 HA -0.01 0.04 0.32 -0.75 4.34 3.93 1tkyA1 ALA 47 HB3 -0.01 0.04 -0.06 -0.04 1.41 1.34 1tkyA1 CYS 48 H 0.02 0.03 -0.39 -0.55 8.50 7.61 1tkyA1 CYS 48 HA 0.00 0.12 0.69 -0.75 4.58 4.63 1tkyA1 CYS 48 HB2 0.00 0.04 0.11 -0.04 2.97 3.08 1tkyA1 CYS 48 HB3 0.02 0.04 0.04 -0.04 2.97 3.02 1tkyA1 ASP 49 H 0.01 0.33 -0.27 -0.55 8.40 7.92 1tkyA1 ASP 49 HA -0.00 0.03 0.46 -0.75 4.63 4.36 1tkyA1 ASP 49 HB2 0.01 0.09 0.09 -0.04 2.71 2.86 1tkyA1 ASP 49 HB3 0.01 0.09 -0.01 -0.04 2.70 2.74 1tkyA1 LEU 50 H -0.01 0.09 0.14 -0.55 8.37 8.04 1tkyA1 LEU 50 HA -0.04 0.12 0.29 -0.75 4.35 3.97 1tkyA1 LEU 50 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.61 1tkyA1 LEU 50 HB3 -0.02 0.00 -0.20 -0.04 1.64 1.38 1tkyA1 LEU 50 HG -0.01 0.04 0.00 -0.04 1.64 1.63 1tkyA1 LEU 50 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.84 1tkyA1 LEU 50 HD23 -0.02 0.01 -0.29 -0.04 0.89 0.55 1tkyA1 ILE 51 H -0.07 0.75 0.21 -0.55 8.25 8.60 1tkyA1 ILE 51 HA -0.02 0.07 0.77 -0.75 4.18 4.24 1tkyA1 ILE 51 HB -0.08 0.03 0.19 -0.04 1.89 1.99 1tkyA1 ILE 51 HG12 -0.02 -0.04 -0.11 -0.04 1.49 1.27 1tkyA1 ILE 51 HG13 -0.04 0.09 -0.04 -0.04 1.21 1.18 1tkyA1 ILE 51 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.71 1tkyA1 ILE 51 HD13 -0.05 -0.03 -0.18 -0.04 0.88 0.59 1tkyA1 GLU 52 H -0.01 0.13 0.09 -0.55 8.60 8.27 1tkyA1 GLU 52 HA -0.02 0.13 0.72 -0.75 4.29 4.38 1tkyA1 GLU 52 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 1tkyA1 GLU 52 HB3 0.01 0.04 -0.08 -0.04 1.99 1.92 1tkyA1 GLU 52 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 1tkyA1 GLU 52 HG3 0.00 0.00 -0.00 -0.04 2.34 2.30 1tkyA1 ASN 53 H 0.00 0.01 0.04 -0.55 8.53 8.03 1tkyA1 ASN 53 HA 0.01 0.26 0.84 -0.75 4.76 5.12 1tkyA1 ASN 53 HB2 0.01 -0.00 0.05 -0.04 2.88 2.89 1tkyA1 ASN 53 HB3 0.01 -0.00 0.10 -0.04 2.79 2.86 1tkyA1 ASN 53 HD21 0.01 0.02 -0.05 -0.04 7.03 6.97 1tkyA1 ASN 53 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.69 1tkyA1 ASP 54 H 0.02 0.11 0.15 -0.55 8.40 8.14 1tkyA1 ASP 54 HA 0.02 0.01 0.48 -0.75 4.63 4.39 1tkyA1 ASP 54 HB2 0.02 -0.03 0.14 -0.04 2.71 2.79 1tkyA1 ASP 54 HB3 0.02 0.08 0.13 -0.04 2.70 2.88 1tkyA1 ALA 55 H 0.01 0.64 0.40 -0.55 8.40 8.90 1tkyA1 ALA 55 HA 0.00 0.02 0.51 -0.75 4.34 4.13 1tkyA1 ALA 55 HB3 -0.00 0.03 -0.09 -0.04 1.41 1.31 1tkyA1 GLN 56 H 0.00 0.10 0.25 -0.55 8.47 8.28 1tkyA1 GLN 56 HA -0.00 0.26 0.86 -0.75 4.36 4.73 1tkyA1 GLN 56 HB2 0.00 -0.10 0.23 -0.04 2.15 2.24 1tkyA1 GLN 56 HB3 0.00 0.01 0.01 -0.04 2.02 1.99 1tkyA1 GLN 56 HG2 0.00 -0.01 -0.01 -0.04 2.40 2.33 1tkyA1 GLN 56 HG3 0.00 -0.01 0.00 -0.04 2.39 2.34 1tkyA1 GLN 56 HE21 -0.00 0.08 -0.13 -0.04 6.97 6.87 1tkyA1 GLN 56 HE22 -0.00 -0.03 -0.05 -0.04 7.69 7.56 1tkyA1 LEU 57 H 0.00 0.78 0.35 -0.55 8.37 8.95 1tkyA1 LEU 57 HA -0.00 0.36 1.20 -0.75 4.35 5.16 1tkyA1 LEU 57 HB2 -0.01 0.01 -0.14 -0.04 1.64 1.46 1tkyA1 LEU 57 HB3 0.00 0.01 -0.04 -0.04 1.64 1.56 1tkyA1 LEU 57 HG -0.00 -0.06 -0.47 -0.04 1.64 1.07 1tkyA1 LEU 57 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 1tkyA1 LEU 57 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.69 1tkyA1 SER 58 H -0.00 0.46 0.38 -0.55 8.46 8.75 1tkyA1 SER 58 HA -0.00 0.14 0.86 -0.75 4.49 4.74 1tkyA1 SER 58 HB2 -0.00 0.04 -0.07 -0.04 3.95 3.88 1tkyA1 SER 58 HB3 -0.00 -0.07 0.03 -0.04 3.93 3.84 1tkyA1 ILE 59 H -0.00 0.18 0.15 -0.55 8.25 8.03 1tkyA1 ILE 59 HA -0.01 0.20 0.99 -0.75 4.18 4.61 1tkyA1 ILE 59 HB 0.00 -0.04 0.11 -0.04 1.89 1.92 1tkyA1 ILE 59 HG12 0.00 -0.07 -0.12 -0.04 1.49 1.26 1tkyA1 ILE 59 HG13 0.01 0.02 -0.05 -0.04 1.21 1.15 1tkyA1 ILE 59 HG23 -0.00 0.02 -0.14 -0.04 0.93 0.77 1tkyA1 ILE 59 HD13 -0.00 0.04 -0.09 -0.04 0.88 0.79 1tkyA1 ILE 60 H -0.03 0.70 0.25 -0.55 8.25 8.63 1tkyA1 ILE 60 HA -0.02 0.07 0.71 -0.75 4.18 4.18 1tkyA1 ILE 60 HB -0.06 -0.08 -0.06 -0.04 1.89 1.66 1tkyA1 ILE 60 HG12 -0.03 -0.00 -0.39 -0.04 1.49 1.04 1tkyA1 ILE 60 HG13 -0.03 0.07 -0.28 -0.04 1.21 0.92 1tkyA1 ILE 60 HG23 -0.05 0.00 -0.21 -0.04 0.93 0.63 1tkyA1 ILE 60 HD13 -0.02 -0.00 -0.20 -0.04 0.88 0.62 1tkyA1 THR 61 H -0.02 0.09 0.22 -0.55 8.28 8.02 1tkyA1 THR 61 HA -0.06 0.41 0.99 -0.75 4.39 4.97 1tkyA1 THR 61 HB 0.04 0.09 0.19 -0.04 4.32 4.60 1tkyA1 THR 61 HG23 0.01 0.05 -0.31 -0.04 1.22 0.93 1tkyA1 ALA 62 H 0.05 0.34 0.19 -0.55 8.40 8.44 1tkyA1 ALA 62 HA 0.02 0.06 0.40 -0.75 4.34 4.06 1tkyA1 ALA 62 HB3 0.13 0.04 0.12 -0.04 1.41 1.65 1tkyA1 LYS 63 H 0.03 0.00 -0.44 -0.55 8.42 7.46 1tkyA1 LYS 63 HA 0.04 0.19 0.61 -0.75 4.32 4.40 1tkyA1 LYS 63 HB2 0.03 -0.03 0.00 -0.04 1.87 1.82 1tkyA1 LYS 63 HB3 0.03 0.03 0.10 -0.04 1.79 1.91 1tkyA1 LYS 63 HG2 0.04 0.06 -0.04 -0.04 1.46 1.49 1tkyA1 LYS 63 HG3 0.05 -0.07 -0.03 -0.04 1.46 1.37 1tkyA1 LYS 63 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 1tkyA1 LYS 63 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 1tkyA1 LYS 63 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 1tkyA1 LYS 63 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 1tkyA1 ASP 64 H 0.01 0.39 -0.23 -0.55 8.40 8.03 1tkyA1 ASP 64 HA 0.01 0.21 0.77 -0.75 4.63 4.86 1tkyA1 ASP 64 HB2 -0.01 0.09 0.18 -0.04 2.71 2.93 1tkyA1 ASP 64 HB3 -0.01 -0.10 0.10 -0.04 2.70 2.65 1tkyA1 GLU 65 H 0.01 0.22 0.18 -0.55 8.60 8.46 1tkyA1 GLU 65 HA 0.02 0.14 0.42 -0.75 4.29 4.11 1tkyA1 GLU 65 HB2 0.00 -0.00 0.07 -0.04 2.09 2.12 1tkyA1 GLU 65 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 1tkyA1 GLU 65 HG2 0.01 -0.04 0.16 -0.04 2.34 2.43 1tkyA1 GLU 65 HG3 0.01 0.05 0.06 -0.04 2.34 2.43 1tkyA1 GLU 66 H -0.01 0.07 -0.17 -0.55 8.60 7.95 1tkyA1 GLU 66 HA -0.02 0.12 0.38 -0.75 4.29 4.02 1tkyA1 GLU 66 HB2 -0.02 -0.04 -0.05 -0.04 2.09 1.94 1tkyA1 GLU 66 HB3 -0.03 0.08 -0.04 -0.04 1.99 1.95 1tkyA1 GLU 66 HG2 -0.02 0.08 -0.02 -0.04 2.34 2.35 1tkyA1 GLU 66 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.28 1tkyA1 GLY 67 H -0.02 0.10 -0.46 -0.55 8.43 7.50 1tkyA1 GLY 67 HA2 -0.08 0.02 0.28 -0.51 4.01 3.73 1tkyA1 GLY 67 HA3 -0.04 0.23 0.18 -0.51 4.01 3.87 1tkyA1 LEU 68 H 0.01 0.39 -0.18 -0.55 8.37 8.04 1tkyA1 LEU 68 HA 0.05 0.05 0.38 -0.75 4.35 4.08 1tkyA1 LEU 68 HB2 0.07 0.05 0.11 -0.04 1.64 1.82 1tkyA1 LEU 68 HB3 0.04 0.11 0.16 -0.04 1.64 1.91 1tkyA1 LEU 68 HG 0.09 -0.01 -0.17 -0.04 1.64 1.51 1tkyA1 LEU 68 HD13 0.16 0.01 0.05 -0.04 0.93 1.11 1tkyA1 LEU 68 HD23 0.09 0.00 0.05 -0.04 0.89 0.99 1tkyA1 GLU 69 H -0.00 0.40 -0.21 -0.55 8.60 8.25 1tkyA1 GLU 69 HA 0.00 0.04 0.40 -0.75 4.29 3.98 1tkyA1 GLU 69 HB2 -0.02 0.01 0.09 -0.04 2.09 2.14 1tkyA1 GLU 69 HB3 -0.03 0.10 0.10 -0.04 1.99 2.11 1tkyA1 GLU 69 HG2 -0.08 0.01 -0.20 -0.04 2.34 2.03 1tkyA1 GLU 69 HG3 -0.06 -0.02 0.03 -0.04 2.34 2.25 1tkyA1 ILE 70 H -0.05 0.48 -0.26 -0.55 8.25 7.86 1tkyA1 ILE 70 HA -0.13 0.08 0.41 -0.75 4.18 3.79 1tkyA1 ILE 70 HB -0.11 0.09 0.02 -0.04 1.89 1.85 1tkyA1 ILE 70 HG12 -0.14 0.11 -0.14 -0.04 1.49 1.28 1tkyA1 ILE 70 HG13 -0.08 0.04 -0.01 -0.04 1.21 1.11 1tkyA1 ILE 70 HG23 -0.18 0.02 -0.43 -0.04 0.93 0.30 1tkyA1 ILE 70 HD13 -0.09 -0.04 -0.23 -0.04 0.88 0.49 1tkyA1 ILE 71 H -0.04 0.54 -0.22 -0.55 8.25 7.98 1tkyA1 ILE 71 HA -0.03 -0.03 0.34 -0.75 4.18 3.70 1tkyA1 ILE 71 HB 0.03 0.09 0.09 -0.04 1.89 2.06 1tkyA1 ILE 71 HG12 0.04 0.01 -0.03 -0.04 1.49 1.48 1tkyA1 ILE 71 HG13 -0.05 0.02 0.01 -0.04 1.21 1.14 1tkyA1 ILE 71 HG23 0.04 -0.00 -0.18 -0.04 0.93 0.74 1tkyA1 ILE 71 HD13 0.08 -0.03 -0.05 -0.04 0.88 0.84 1tkyA1 ARG 72 H 0.02 0.53 -0.23 -0.55 8.46 8.23 1tkyA1 ARG 72 HA 0.03 0.01 0.30 -0.75 4.34 3.92 1tkyA1 ARG 72 HB2 0.05 0.11 0.18 -0.04 1.90 2.20 1tkyA1 ARG 72 HB3 0.16 0.04 -0.06 -0.04 1.80 1.90 1tkyA1 ARG 72 HG2 0.27 -0.12 -0.00 -0.04 1.67 1.77 1tkyA1 ARG 72 HG3 0.14 0.08 -0.03 -0.04 1.67 1.82 1tkyA1 ARG 72 HD2 0.09 -0.02 -0.01 -0.04 3.22 3.25 1tkyA1 ARG 72 HD3 0.14 -0.07 0.19 -0.04 3.22 3.44 1tkyA1 HIS 73 H -0.01 0.56 -0.16 -0.55 8.41 8.25 1tkyA1 HIS 73 HA -0.16 0.04 0.38 -0.75 4.63 4.14 1tkyA1 HIS 73 HB2 -0.21 0.14 0.16 -0.04 3.26 3.31 1tkyA1 HIS 73 HB3 -0.42 0.06 0.08 -0.04 3.20 2.88 1tkyA1 HIS 73 HD2 -0.28 0.08 -0.04 -0.04 6.97 6.69 1tkyA1 HIS 73 HE1 -0.07 0.04 0.09 -0.04 7.75 7.76 1tkyA1 SER 74 H -0.07 0.64 -0.15 -0.55 8.46 8.33 1tkyA1 SER 74 HA -0.14 -0.01 0.44 -0.75 4.49 4.02 1tkyA1 SER 74 HB2 -0.02 0.17 0.10 -0.04 3.95 4.15 1tkyA1 SER 74 HB3 0.06 -0.02 0.00 -0.04 3.93 3.93 1tkyA1 CYS 75 H -0.27 0.46 -0.45 -0.55 8.50 7.69 1tkyA1 CYS 75 HA -0.42 0.02 0.43 -0.75 4.58 3.86 1tkyA1 CYS 75 HB2 -0.68 0.18 0.05 -0.04 2.97 2.48 1tkyA1 CYS 75 HB3 -0.91 -0.07 -0.11 -0.04 2.97 1.84 1tkyA1 ALA 76 H -0.46 0.44 -0.36 -0.55 8.40 7.47 1tkyA1 ALA 76 HA -0.20 0.01 0.35 -0.75 4.34 3.75 1tkyA1 ALA 76 HB3 -0.05 0.04 0.05 -0.04 1.41 1.41 1tkyA1 HIS 77 H -0.08 0.34 -0.22 -0.55 8.41 7.91 1tkyA1 HIS 77 HA 0.00 0.01 0.36 -0.75 4.63 4.24 1tkyA1 HIS 77 HB2 -0.25 0.17 0.09 -0.04 3.26 3.23 1tkyA1 HIS 77 HB3 -0.81 -0.03 -0.12 -0.04 3.20 2.20 1tkyA1 HIS 77 HD2 -0.05 -0.01 -0.11 -0.04 6.97 6.77 1tkyA1 HIS 77 HE1 -1.05 -0.04 -0.24 -0.04 7.75 6.38 1tkyA1 LEU 78 H -0.17 0.50 -0.28 -0.55 8.37 7.88 1tkyA1 LEU 78 HA -0.06 -0.01 0.36 -0.75 4.35 3.88 1tkyA1 LEU 78 HB2 -0.13 0.02 0.07 -0.04 1.64 1.57 1tkyA1 LEU 78 HB3 -0.35 0.17 0.12 -0.04 1.64 1.53 1tkyA1 LEU 78 HG -0.24 -0.07 -0.18 -0.04 1.64 1.10 1tkyA1 LEU 78 HD13 0.06 -0.00 0.03 -0.04 0.93 0.98 1tkyA1 LEU 78 HD23 -0.52 0.03 -0.04 -0.04 0.89 0.33 1tkyA1 LEU 79 H -0.18 0.53 -0.33 -0.55 8.37 7.85 1tkyA1 LEU 79 HA -0.09 -0.01 0.36 -0.75 4.35 3.85 1tkyA1 LEU 79 HB2 0.07 0.05 0.03 -0.04 1.64 1.75 1tkyA1 LEU 79 HB3 0.09 0.19 0.08 -0.04 1.64 1.96 1tkyA1 LEU 79 HG 0.05 -0.06 -0.05 -0.04 1.64 1.54 1tkyA1 LEU 79 HD13 0.26 -0.01 -0.12 -0.04 0.93 1.02 1tkyA1 LEU 79 HD23 -0.06 -0.02 -0.34 -0.04 0.89 0.43 1tkyA1 GLY 80 H -0.23 0.46 -0.24 -0.55 8.43 7.88 1tkyA1 GLY 80 HA2 -0.38 -0.03 0.34 -0.51 4.01 3.43 1tkyA1 GLY 80 HA3 -0.57 0.06 0.24 -0.51 4.01 3.23 1tkyA1 HIS 81 H -0.72 0.58 -0.16 -0.55 8.41 7.57 1tkyA1 HIS 81 HA -0.63 -0.01 0.35 -0.75 4.63 3.59 1tkyA1 HIS 81 HB2 -0.46 0.01 0.06 -0.04 3.26 2.84 1tkyA1 HIS 81 HB3 -0.26 0.13 0.15 -0.04 3.20 3.19 1tkyA1 HIS 81 HD2 0.16 -0.03 -0.09 -0.04 6.97 6.97 1tkyA1 HIS 81 HE1 -0.08 -0.08 0.02 -0.04 7.75 7.57 1tkyA1 ALA 82 H -0.21 0.61 -0.18 -0.55 8.40 8.07 1tkyA1 ALA 82 HA -0.21 0.03 0.41 -0.75 4.34 3.82 1tkyA1 ALA 82 HB3 -0.11 0.01 0.01 -0.04 1.41 1.28 1tkyA1 ILE 83 H -0.11 0.78 -0.04 -0.55 8.25 8.33 1tkyA1 ILE 83 HA 0.14 -0.04 0.41 -0.75 4.18 3.93 1tkyA1 ILE 83 HB 0.00 0.09 0.08 -0.04 1.89 2.02 1tkyA1 ILE 83 HG12 0.23 0.00 -0.01 -0.04 1.49 1.67 1tkyA1 ILE 83 HG13 0.43 -0.06 0.03 -0.04 1.21 1.58 1tkyA1 ILE 83 HG23 -0.11 0.02 -0.13 -0.04 0.93 0.68 1tkyA1 ILE 83 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.68 1tkyA1 LYS 84 H -0.07 0.58 -0.32 -0.55 8.42 8.05 1tkyA1 LYS 84 HA 0.03 0.12 0.30 -0.75 4.32 4.03 1tkyA1 LYS 84 HB2 0.09 0.10 0.05 -0.04 1.87 2.07 1tkyA1 LYS 84 HB3 0.09 -0.02 0.05 -0.04 1.79 1.87 1tkyA1 LYS 84 HG2 0.03 0.00 0.01 -0.04 1.46 1.46 1tkyA1 LYS 84 HG3 0.31 -0.09 -0.01 -0.04 1.46 1.63 1tkyA1 LYS 84 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1tkyA1 LYS 84 HD3 0.03 -0.12 -0.06 -0.04 1.68 1.50 1tkyA1 LYS 84 HE2 0.08 -0.11 0.07 -0.04 2.99 2.99 1tkyA1 LYS 84 HE3 0.06 -0.03 0.13 -0.04 2.99 3.11 1tkyA1 GLN 85 H -0.06 0.31 -0.44 -0.55 8.47 7.74 1tkyA1 GLN 85 HA -0.04 0.08 0.66 -0.75 4.36 4.31 1tkyA1 GLN 85 HB2 -0.13 0.11 0.17 -0.04 2.15 2.27 1tkyA1 GLN 85 HB3 -0.10 -0.08 0.01 -0.04 2.02 1.81 1tkyA1 GLN 85 HG2 -0.01 -0.04 0.00 -0.04 2.40 2.32 1tkyA1 GLN 85 HG3 -0.05 0.30 0.06 -0.04 2.39 2.65 1tkyA1 GLN 85 HE21 -0.07 -0.04 -0.02 -0.04 6.97 6.80 1tkyA1 GLN 85 HE22 0.07 -0.03 -0.01 -0.04 7.69 7.68 1tkyA1 LEU 86 H -0.16 0.40 -0.04 -0.55 8.37 8.03 1tkyA1 LEU 86 HA -0.45 0.04 0.42 -0.75 4.35 3.61 1tkyA1 LEU 86 HB2 -0.48 0.03 0.10 -0.04 1.64 1.25 1tkyA1 LEU 86 HB3 -1.63 -0.09 -0.01 -0.04 1.64 -0.13 1tkyA1 LEU 86 HG -0.23 0.14 0.04 -0.04 1.64 1.54 1tkyA1 LEU 86 HD13 -0.17 -0.01 -0.14 -0.04 0.93 0.56 1tkyA1 LEU 86 HD23 -0.33 -0.01 -0.04 -0.04 0.89 0.47 1tkyA1 TRP 87 H 0.05 0.71 -0.16 -0.55 7.97 8.01 1tkyA1 TRP 87 HA 0.01 0.12 0.73 -0.75 4.62 4.73 1tkyA1 TRP 87 HB2 -0.14 0.07 0.16 -0.04 3.23 3.27 1tkyA1 TRP 87 HB3 -0.23 -0.14 0.11 -0.04 3.23 2.92 1tkyA1 TRP 87 HD1 0.11 -0.03 0.03 -0.04 7.22 7.29 1tkyA1 TRP 87 HE1 0.03 -0.04 -0.04 -0.04 10.20 10.11 1tkyA1 TRP 87 HE3 -0.07 0.11 0.00 -0.04 7.59 7.59 1tkyA1 TRP 87 HZ2 0.01 -0.06 -0.04 -0.04 7.44 7.31 1tkyA1 TRP 87 HZ3 -0.03 0.00 -0.05 -0.04 7.13 7.02 1tkyA1 TRP 87 HH2 -0.00 0.00 0.00 -0.04 7.19 7.15 1tkyA1 PRO 88 HA 0.04 0.24 0.51 -0.51 4.44 4.73 1tkyA1 PRO 88 HB2 0.08 -0.09 0.05 -0.04 2.28 2.28 1tkyA1 PRO 88 HB3 0.04 0.04 0.14 -0.04 2.02 2.19 1tkyA1 PRO 88 HG2 0.01 -0.05 0.06 -0.04 2.03 2.01 1tkyA1 PRO 88 HG3 -0.00 0.26 0.07 -0.04 2.03 2.32 1tkyA1 PRO 88 HD2 0.09 -0.02 0.09 -0.04 3.68 3.79 1tkyA1 PRO 88 HD3 -0.05 0.27 -0.44 -0.04 3.65 3.39 1tkyA1 HIS 89 H 0.21 -0.00 -0.32 -0.55 8.41 7.75 1tkyA1 HIS 89 HA 0.04 0.18 0.48 -0.75 4.63 4.58 1tkyA1 HIS 89 HB2 0.04 0.00 0.14 -0.04 3.26 3.39 1tkyA1 HIS 89 HB3 0.06 0.00 0.08 -0.04 3.20 3.29 1tkyA1 HIS 89 HD2 0.02 0.03 -0.08 -0.04 6.97 6.89 1tkyA1 HIS 89 HE1 0.16 0.01 -0.00 -0.04 7.75 7.88 1tkyA1 THR 90 H -0.24 0.49 -0.31 -0.55 8.28 7.67 1tkyA1 THR 90 HA -0.25 0.04 0.52 -0.75 4.39 3.94 1tkyA1 THR 90 HB -0.06 0.07 -0.06 -0.04 4.32 4.22 1tkyA1 THR 90 HG23 -0.13 -0.06 -0.29 -0.04 1.22 0.70 1tkyA1 LYS 91 H -0.08 0.52 0.42 -0.55 8.42 8.73 1tkyA1 LYS 91 HA -0.01 0.24 0.99 -0.75 4.32 4.79 1tkyA1 LYS 91 HB2 0.10 -0.08 0.25 -0.04 1.87 2.10 1tkyA1 LYS 91 HB3 0.20 -0.17 0.11 -0.04 1.79 1.88 1tkyA1 LYS 91 HG2 0.04 0.15 0.14 -0.04 1.46 1.75 1tkyA1 LYS 91 HG3 0.05 0.23 -0.02 -0.04 1.46 1.68 1tkyA1 LYS 91 HD2 0.15 -0.07 0.08 -0.04 1.69 1.81 1tkyA1 LYS 91 HD3 0.02 -0.23 0.14 -0.04 1.68 1.57 1tkyA1 LYS 91 HE2 0.01 0.22 0.18 -0.04 2.99 3.35 1tkyA1 LYS 91 HE3 0.05 0.09 0.09 -0.04 2.99 3.17 1tkyA1 MET 92 H -0.05 0.21 0.17 -0.55 8.47 8.25 1tkyA1 MET 92 HA -0.19 0.11 0.77 -0.75 4.52 4.45 1tkyA1 MET 92 HB2 -0.05 -0.02 0.13 -0.04 2.15 2.18 1tkyA1 MET 92 HB3 -0.21 0.02 -0.02 -0.04 2.03 1.78 1tkyA1 MET 92 HG2 -0.03 0.06 0.02 -0.04 2.63 2.64 1tkyA1 MET 92 HG3 0.04 0.04 0.00 -0.04 2.56 2.59 1tkyA1 MET 92 HE3 -1.01 -0.00 -0.11 -0.04 2.10 0.94 1tkyA1 ALA 93 H 0.00 0.59 0.24 -0.55 8.40 8.69 1tkyA1 ALA 93 HA -0.18 0.07 0.81 -0.75 4.34 4.29 1tkyA1 ALA 93 HB3 -0.32 -0.00 0.08 -0.04 1.41 1.13 1tkyA1 ILE 94 H 0.18 0.13 0.23 -0.55 8.25 8.24 1tkyA1 ILE 94 HA -0.00 0.23 0.97 -0.75 4.18 4.63 1tkyA1 ILE 94 HB 0.18 -0.05 0.10 -0.04 1.89 2.08 1tkyA1 ILE 94 HG12 0.16 0.10 -0.09 -0.04 1.49 1.63 1tkyA1 ILE 94 HG13 0.40 -0.12 -0.33 -0.04 1.21 1.12 1tkyA1 ILE 94 HG23 -0.03 0.02 -0.09 -0.04 0.93 0.79 1tkyA1 ILE 94 HD13 0.19 0.00 -0.03 -0.04 0.88 0.99 1tkyA1 GLY 95 H -0.39 0.19 0.07 -0.55 8.43 7.76 1tkyA1 GLY 95 HA2 -0.60 0.29 1.04 -0.51 4.01 4.23 1tkyA1 GLY 95 HA3 -1.43 -0.03 0.44 -0.51 4.01 2.48 1tkyA1 PRO 96 HA -0.28 0.12 0.77 -0.51 4.44 4.54 1tkyA1 PRO 96 HB2 -0.23 0.16 0.04 -0.04 2.28 2.21 1tkyA1 PRO 96 HB3 -0.19 -0.03 0.04 -0.04 2.02 1.80 1tkyA1 PRO 96 HG2 -0.85 0.03 -0.14 -0.04 2.03 1.02 1tkyA1 PRO 96 HG3 -0.34 0.00 -0.06 -0.04 2.03 1.59 1tkyA1 PRO 96 HD2 -1.48 0.15 0.05 -0.04 3.68 2.36 1tkyA1 PRO 96 HD3 -0.47 0.01 -0.28 -0.04 3.65 2.86 1tkyA1 VAL 97 H -0.40 0.09 0.20 -0.55 8.24 7.58 1tkyA1 VAL 97 HA -0.03 0.20 0.79 -0.75 4.13 4.33 1tkyA1 VAL 97 HB -0.26 -0.08 0.14 -0.04 2.12 1.88 1tkyA1 VAL 97 HG13 -0.03 0.03 0.00 -0.04 0.97 0.93 1tkyA1 VAL 97 HG23 -0.34 0.02 -0.02 -0.04 0.95 0.57 1tkyA1 ILE 98 H 0.06 0.66 0.09 -0.55 8.25 8.51 1tkyA1 ILE 98 HA 0.03 0.15 0.72 -0.75 4.18 4.33 1tkyA1 ILE 98 HB 0.12 -0.05 -0.03 -0.04 1.89 1.89 1tkyA1 ILE 98 HG12 0.14 -0.04 -0.54 -0.04 1.49 1.01 1tkyA1 ILE 98 HG13 0.11 0.08 -0.70 -0.04 1.21 0.65 1tkyA1 ILE 98 HG23 0.21 0.00 -0.32 -0.04 0.93 0.79 1tkyA1 ILE 98 HD13 0.31 0.01 -0.21 -0.04 0.88 0.95 1tkyA1 ASP 99 H 0.05 0.12 0.04 -0.55 8.40 8.06 1tkyA1 ASP 99 HA 0.03 -0.01 0.43 -0.75 4.63 4.32 1tkyA1 ASP 99 HB2 0.03 0.01 0.14 -0.04 2.71 2.84 1tkyA1 ASP 99 HB3 0.02 0.03 0.03 -0.04 2.70 2.73 1tkyA1 ASN 100 H 0.05 0.07 0.27 -0.55 8.53 8.38 1tkyA1 ASN 100 HA 0.09 -0.01 0.43 -0.75 4.76 4.52 1tkyA1 ASN 100 HB2 0.03 0.22 0.02 -0.04 2.88 3.11 1tkyA1 ASN 100 HB3 0.05 -0.02 0.22 -0.04 2.79 3.00 1tkyA1 ASN 100 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.92 1tkyA1 ASN 100 HD22 0.01 0.07 -0.21 -0.04 7.74 7.57 1tkyA1 GLY 101 H 0.12 0.23 0.16 -0.55 8.43 8.40 1tkyA1 GLY 101 HA2 0.24 -0.15 0.38 -0.51 4.01 3.97 1tkyA1 GLY 101 HA3 0.08 0.36 1.02 -0.51 4.01 4.96 1tkyA1 PHE 102 H -0.28 0.69 0.33 -0.55 8.34 8.53 1tkyA1 PHE 102 HA -0.02 0.07 0.70 -0.75 4.62 4.61 1tkyA1 PHE 102 HB2 -0.07 0.12 0.02 -0.04 3.15 3.18 1tkyA1 PHE 102 HB3 -0.02 0.01 -0.27 -0.04 3.06 2.74 1tkyA1 PHE 102 HD2 0.05 -0.03 -0.39 -0.04 7.28 6.88 1tkyA1 PHE 102 HE2 0.07 0.04 -0.34 -0.04 7.38 7.11 1tkyA1 PHE 102 HZ 0.00 0.01 -0.22 -0.04 7.32 7.07 1tkyA1 TYR 103 H -0.07 0.61 0.26 -0.55 8.29 8.54 1tkyA1 TYR 103 HA -0.09 0.28 0.63 -0.75 4.56 4.63 1tkyA1 TYR 103 HB2 -0.51 -0.04 -0.10 -0.04 3.06 2.38 1tkyA1 TYR 103 HB3 -0.33 0.01 -0.13 -0.04 2.98 2.49 1tkyA1 TYR 103 HD2 -0.04 -0.02 -0.34 -0.04 7.15 6.70 1tkyA1 TYR 103 HE2 -0.00 -0.02 -0.13 -0.04 6.85 6.66 1tkyA1 TYR 104 H 0.23 0.45 0.28 -0.55 8.29 8.70 1tkyA1 TYR 104 HA 0.07 0.21 0.86 -0.75 4.56 4.95 1tkyA1 TYR 104 HB2 0.12 0.01 -0.10 -0.04 3.06 3.04 1tkyA1 TYR 104 HB3 0.05 -0.04 -0.02 -0.04 2.98 2.92 1tkyA1 TYR 104 HD2 0.02 0.12 -0.09 -0.04 7.15 7.16 1tkyA1 TYR 104 HE2 0.03 -0.01 -0.37 -0.04 6.85 6.45 1tkyA1 ASP 105 H 0.31 0.62 0.28 -0.55 8.40 9.07 1tkyA1 ASP 105 HA 0.06 0.25 0.87 -0.75 4.63 5.05 1tkyA1 ASP 105 HB2 0.18 -0.15 0.26 -0.04 2.71 2.96 1tkyA1 ASP 105 HB3 0.06 -0.00 -0.03 -0.04 2.70 2.69 1tkyA1 VAL 106 H -0.06 0.70 0.42 -0.55 8.24 8.75 1tkyA1 VAL 106 HA -0.19 0.19 1.10 -0.75 4.13 4.47 1tkyA1 VAL 106 HB -0.16 0.04 -0.04 -0.04 2.12 1.92 1tkyA1 VAL 106 HG13 -0.17 -0.00 -0.33 -0.04 0.97 0.43 1tkyA1 VAL 106 HG23 -0.12 0.02 -0.04 -0.04 0.95 0.78 1tkyA1 ASP 107 H -0.21 0.75 0.33 -0.55 8.40 8.71 1tkyA1 ASP 107 HA -0.12 0.14 0.97 -0.75 4.63 4.87 1tkyA1 ASP 107 HB2 -0.32 -0.04 0.01 -0.04 2.71 2.32 1tkyA1 ASP 107 HB3 -0.07 -0.01 0.28 -0.04 2.70 2.86 1tkyA1 LEU 108 H -0.09 0.35 0.16 -0.55 8.37 8.25 1tkyA1 LEU 108 HA -0.01 0.19 0.61 -0.75 4.35 4.39 1tkyA1 LEU 108 HB2 -0.30 -0.03 0.10 -0.04 1.64 1.37 1tkyA1 LEU 108 HB3 -0.24 0.05 -0.11 -0.04 1.64 1.30 1tkyA1 LEU 108 HG -0.28 0.11 -0.08 -0.04 1.64 1.35 1tkyA1 LEU 108 HD13 -0.76 -0.00 -0.03 -0.04 0.93 0.10 1tkyA1 LEU 108 HD23 -0.24 -0.01 -0.08 -0.04 0.89 0.52 1tkyA1 ASP 109 H 0.49 0.18 0.08 -0.55 8.40 8.60 1tkyA1 ASP 109 HA 0.02 0.11 0.37 -0.75 4.63 4.38 1tkyA1 ASP 109 HB2 -0.03 0.00 0.06 -0.04 2.71 2.70 1tkyA1 ASP 109 HB3 -0.02 0.01 0.10 -0.04 2.70 2.76 1tkyA1 ARG 110 H -0.09 0.05 -0.37 -0.55 8.46 7.50 1tkyA1 ARG 110 HA -0.06 0.20 0.98 -0.75 4.34 4.71 1tkyA1 ARG 110 HB2 -0.06 0.01 -0.04 -0.04 1.90 1.77 1tkyA1 ARG 110 HB3 -0.42 -0.03 -0.02 -0.04 1.80 1.29 1tkyA1 ARG 110 HG2 -0.15 0.08 -0.50 -0.04 1.67 1.06 1tkyA1 ARG 110 HG3 -0.04 0.01 -0.01 -0.04 1.67 1.59 1tkyA1 ARG 110 HD2 0.12 0.02 -0.05 -0.04 3.22 3.28 1tkyA1 ARG 110 HD3 -0.11 -0.02 -0.10 -0.04 3.22 2.95 1tkyA1 THR 111 H -0.07 0.17 0.10 -0.55 8.28 7.93 1tkyA1 THR 111 HA -0.11 0.09 0.53 -0.75 4.39 4.15 1tkyA1 THR 111 HB -0.05 -0.04 0.14 -0.04 4.32 4.33 1tkyA1 THR 111 HG23 -0.05 0.02 -0.12 -0.04 1.22 1.03 1tkyA1 LEU 112 H -0.16 0.16 0.14 -0.55 8.37 7.96 1tkyA1 LEU 112 HA -0.18 -0.04 0.32 -0.75 4.35 3.70 1tkyA1 LEU 112 HB2 -0.11 -0.01 0.09 -0.04 1.64 1.57 1tkyA1 LEU 112 HB3 -0.10 0.01 -0.04 -0.04 1.64 1.47 1tkyA1 LEU 112 HG -0.32 0.10 0.06 -0.04 1.64 1.44 1tkyA1 LEU 112 HD13 -0.15 0.00 -0.05 -0.04 0.93 0.69 1tkyA1 LEU 112 HD23 -0.67 -0.01 -0.09 -0.04 0.89 0.08 1tkyA1 THR 113 H -0.02 0.04 0.21 -0.55 8.28 7.96 1tkyA1 THR 113 HA -0.00 0.26 0.73 -0.75 4.39 4.61 1tkyA1 THR 113 HB 0.02 -0.04 0.21 -0.04 4.32 4.47 1tkyA1 THR 113 HG23 0.01 0.07 0.05 -0.04 1.22 1.31 1tkyA1 GLN 114 H 0.02 0.22 0.18 -0.55 8.47 8.35 1tkyA1 GLN 114 HA 0.03 0.16 0.45 -0.75 4.36 4.24 1tkyA1 GLN 114 HB2 0.02 0.07 0.14 -0.04 2.15 2.34 1tkyA1 GLN 114 HB3 0.03 -0.01 0.13 -0.04 2.02 2.12 1tkyA1 GLN 114 HG2 0.03 0.05 0.01 -0.04 2.40 2.45 1tkyA1 GLN 114 HG3 0.04 -0.02 -0.13 -0.04 2.39 2.24 1tkyA1 GLN 114 HE21 0.05 0.15 0.01 -0.04 6.97 7.14 1tkyA1 GLN 114 HE22 0.05 -0.02 0.01 -0.04 7.69 7.69 1tkyA1 GLU 115 H 0.05 0.09 -0.11 -0.55 8.60 8.08 1tkyA1 GLU 115 HA 0.06 0.13 0.45 -0.75 4.29 4.18 1tkyA1 GLU 115 HB2 0.06 -0.03 0.05 -0.04 2.09 2.13 1tkyA1 GLU 115 HB3 0.06 0.08 0.01 -0.04 1.99 2.10 1tkyA1 GLU 115 HG2 0.04 0.05 0.03 -0.04 2.34 2.41 1tkyA1 GLU 115 HG3 0.04 -0.06 0.06 -0.04 2.34 2.34 1tkyA1 ASP 116 H 0.09 0.03 -0.36 -0.55 8.40 7.60 1tkyA1 ASP 116 HA 0.29 0.11 0.43 -0.75 4.63 4.72 1tkyA1 ASP 116 HB2 0.03 0.10 0.15 -0.04 2.71 2.94 1tkyA1 ASP 116 HB3 0.11 0.08 -0.02 -0.04 2.70 2.83 1tkyA1 VAL 117 H 0.08 0.44 -0.16 -0.55 8.24 8.05 1tkyA1 VAL 117 HA 0.11 0.04 0.40 -0.75 4.13 3.92 1tkyA1 VAL 117 HB 0.06 0.08 0.13 -0.04 2.12 2.36 1tkyA1 VAL 117 HG13 0.08 0.03 -0.12 -0.04 0.97 0.92 1tkyA1 VAL 117 HG23 0.03 0.04 -0.06 -0.04 0.95 0.91 1tkyA1 GLU 118 H 0.09 0.52 -0.17 -0.55 8.60 8.49 1tkyA1 GLU 118 HA 0.10 0.04 0.47 -0.75 4.29 4.14 1tkyA1 GLU 118 HB2 0.07 0.05 0.18 -0.04 2.09 2.35 1tkyA1 GLU 118 HB3 0.06 -0.02 0.04 -0.04 1.99 2.03 1tkyA1 GLU 118 HG2 0.07 -0.01 0.05 -0.04 2.34 2.41 1tkyA1 GLU 118 HG3 0.07 0.05 0.07 -0.04 2.34 2.49 1tkyA1 ALA 119 H 0.12 0.46 -0.23 -0.55 8.40 8.20 1tkyA1 ALA 119 HA 0.05 0.02 0.45 -0.75 4.34 4.10 1tkyA1 ALA 119 HB3 0.07 0.03 0.11 -0.04 1.41 1.57 1tkyA1 LEU 120 H 0.17 0.53 -0.18 -0.55 8.37 8.35 1tkyA1 LEU 120 HA 0.09 0.03 0.41 -0.75 4.35 4.12 1tkyA1 LEU 120 HB2 0.31 0.01 0.08 -0.04 1.64 1.99 1tkyA1 LEU 120 HB3 0.16 0.12 0.17 -0.04 1.64 2.05 1tkyA1 LEU 120 HG 0.10 -0.01 -0.23 -0.04 1.64 1.46 1tkyA1 LEU 120 HD13 0.11 0.01 -0.05 -0.04 0.93 0.96 1tkyA1 LEU 120 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.89 1tkyA1 GLU 121 H 0.13 0.58 -0.09 -0.55 8.60 8.67 1tkyA1 GLU 121 HA 0.16 0.02 0.41 -0.75 4.29 4.12 1tkyA1 GLU 121 HB2 0.16 0.02 0.14 -0.04 2.09 2.38 1tkyA1 GLU 121 HB3 0.16 0.09 0.13 -0.04 1.99 2.34 1tkyA1 GLU 121 HG2 0.23 0.02 -0.11 -0.04 2.34 2.44 1tkyA1 GLU 121 HG3 0.26 -0.03 0.03 -0.04 2.34 2.55 1tkyA1 LYS 122 H 0.11 0.55 -0.18 -0.55 8.42 8.36 1tkyA1 LYS 122 HA 0.19 0.01 0.44 -0.75 4.32 4.21 1tkyA1 LYS 122 HB2 0.07 0.03 0.15 -0.04 1.87 2.08 1tkyA1 LYS 122 HB3 0.05 0.12 0.18 -0.04 1.79 2.10 1tkyA1 LYS 122 HG2 0.03 -0.00 -0.16 -0.04 1.46 1.28 1tkyA1 LYS 122 HG3 0.04 -0.04 0.05 -0.04 1.46 1.48 1tkyA1 LYS 122 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1tkyA1 LYS 122 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1tkyA1 LYS 122 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1tkyA1 LYS 122 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1tkyA1 ARG 123 H 0.04 0.54 -0.17 -0.55 8.46 8.31 1tkyA1 ARG 123 HA -0.01 -0.00 0.43 -0.75 4.34 4.00 1tkyA1 ARG 123 HB2 -0.06 0.01 0.11 -0.04 1.90 1.92 1tkyA1 ARG 123 HB3 -0.04 0.11 0.15 -0.04 1.80 1.98 1tkyA1 ARG 123 HG2 -0.12 0.06 0.03 -0.04 1.67 1.60 1tkyA1 ARG 123 HG3 -0.13 -0.04 -0.13 -0.04 1.67 1.33 1tkyA1 ARG 123 HD2 -0.12 0.01 0.00 -0.04 3.22 3.07 1tkyA1 ARG 123 HD3 -0.07 -0.08 0.10 -0.04 3.22 3.13 1tkyA1 MET 124 H 0.04 0.52 -0.19 -0.55 8.47 8.30 1tkyA1 MET 124 HA -0.06 -0.00 0.41 -0.75 4.52 4.11 1tkyA1 MET 124 HB2 0.10 0.15 0.15 -0.04 2.15 2.51 1tkyA1 MET 124 HB3 -0.23 -0.04 -0.08 -0.04 2.03 1.64 1tkyA1 MET 124 HG2 -0.14 0.02 -0.20 -0.04 2.63 2.27 1tkyA1 MET 124 HG3 -0.02 0.17 0.03 -0.04 2.56 2.69 1tkyA1 MET 124 HE3 -0.44 0.00 -0.15 -0.04 2.10 1.47 1tkyA1 HIS 125 H 0.13 0.54 -0.15 -0.55 8.41 8.38 1tkyA1 HIS 125 HA 0.19 0.05 0.44 -0.75 4.63 4.55 1tkyA1 HIS 125 HB2 0.00 0.11 0.18 -0.04 3.26 3.52 1tkyA1 HIS 125 HB3 -0.07 -0.05 0.02 -0.04 3.20 3.05 1tkyA1 HIS 125 HD2 -0.01 -0.01 -0.12 -0.04 6.97 6.78 1tkyA1 HIS 125 HE1 -0.95 0.12 0.12 -0.04 7.75 7.00 1tkyA1 GLU 126 H 0.09 0.49 -0.15 -0.55 8.60 8.48 1tkyA1 GLU 126 HA 0.02 0.01 0.39 -0.75 4.29 3.96 1tkyA1 GLU 126 HB2 -0.00 0.11 0.16 -0.04 2.09 2.32 1tkyA1 GLU 126 HB3 -0.00 -0.05 0.01 -0.04 1.99 1.90 1tkyA1 GLU 126 HG2 0.01 -0.06 0.03 -0.04 2.34 2.27 1tkyA1 GLU 126 HG3 0.04 0.26 0.10 -0.04 2.34 2.70 1tkyA1 LEU 127 H 0.01 0.58 -0.16 -0.55 8.37 8.26 1tkyA1 LEU 127 HA 0.07 0.02 0.43 -0.75 4.35 4.12 1tkyA1 LEU 127 HB2 -0.03 0.10 0.14 -0.04 1.64 1.81 1tkyA1 LEU 127 HB3 0.06 -0.08 -0.02 -0.04 1.64 1.56 1tkyA1 LEU 127 HG -0.13 0.16 0.05 -0.04 1.64 1.67 1tkyA1 LEU 127 HD13 -0.69 -0.02 -0.14 -0.04 0.93 0.04 1tkyA1 LEU 127 HD23 -0.16 -0.02 -0.04 -0.04 0.89 0.62 1tkyA1 ALA 128 H 0.08 0.67 -0.04 -0.55 8.40 8.56 1tkyA1 ALA 128 HA 0.04 -0.08 0.38 -0.75 4.34 3.93 1tkyA1 ALA 128 HB3 0.12 0.03 0.07 -0.04 1.41 1.59 1tkyA1 GLU 129 H -0.04 0.55 -0.31 -0.55 8.60 8.26 1tkyA1 GLU 129 HA -0.29 0.02 0.40 -0.75 4.29 3.67 1tkyA1 GLU 129 HB2 -0.08 0.20 0.13 -0.04 2.09 2.30 1tkyA1 GLU 129 HB3 -0.09 -0.08 0.08 -0.04 1.99 1.87 1tkyA1 GLU 129 HG2 -0.36 -0.07 0.05 -0.04 2.34 1.91 1tkyA1 GLU 129 HG3 -0.66 -0.03 0.00 -0.04 2.34 1.61 1tkyA1 LYS 130 H 0.09 0.42 -0.64 -0.55 8.42 7.73 1tkyA1 LYS 130 HA 0.06 0.06 0.51 -0.75 4.32 4.20 1tkyA1 LYS 130 HB2 0.27 0.13 0.07 -0.04 1.87 2.30 1tkyA1 LYS 130 HB3 0.15 -0.10 0.06 -0.04 1.79 1.86 1tkyA1 LYS 130 HG2 0.06 -0.06 0.01 -0.04 1.46 1.43 1tkyA1 LYS 130 HG3 0.08 0.30 0.09 -0.04 1.46 1.89 1tkyA1 LYS 130 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.62 1tkyA1 LYS 130 HD3 0.12 0.00 0.05 -0.04 1.68 1.80 1tkyA1 LYS 130 HE2 0.11 -0.02 0.00 -0.04 2.99 3.04 1tkyA1 LYS 130 HE3 0.05 -0.02 0.00 -0.04 2.99 2.99 1tkyA1 ASN 131 H 0.08 0.51 -0.36 -0.55 8.53 8.21 1tkyA1 ASN 131 HA -0.02 -0.07 0.19 -0.75 4.76 4.10 1tkyA1 ASN 131 HB2 0.04 0.17 -0.23 -0.04 2.88 2.82 1tkyA1 ASN 131 HB3 -0.01 -0.10 0.14 -0.04 2.79 2.77 1tkyA1 ASN 131 HD21 0.07 -0.01 -0.03 -0.04 7.03 7.01 1tkyA1 ASN 131 HD22 0.01 -0.03 -0.06 -0.04 7.74 7.63 1tkyA1 TYR 132 H -0.09 0.10 -0.14 -0.55 8.29 7.61 1tkyA1 TYR 132 HA 0.04 0.17 0.62 -0.75 4.56 4.63 1tkyA1 TYR 132 HB2 0.05 0.02 0.08 -0.04 3.06 3.16 1tkyA1 TYR 132 HB3 0.07 0.05 -0.02 -0.04 2.98 3.04 1tkyA1 TYR 132 HD2 0.07 0.25 -0.22 -0.04 7.15 7.20 1tkyA1 TYR 132 HE2 0.11 0.01 -0.17 -0.04 6.85 6.76 1tkyA1 ASP 133 H 0.16 0.11 0.19 -0.55 8.40 8.31 1tkyA1 ASP 133 HA 0.05 0.12 0.76 -0.75 4.63 4.80 1tkyA1 ASP 133 HB2 0.07 -0.07 0.10 -0.04 2.71 2.77 1tkyA1 ASP 133 HB3 0.06 0.11 0.01 -0.04 2.70 2.84 1tkyA1 VAL 134 H 0.04 0.58 0.10 -0.55 8.24 8.42 1tkyA1 VAL 134 HA -0.02 0.23 0.74 -0.75 4.13 4.33 1tkyA1 VAL 134 HB 0.05 0.13 0.03 -0.04 2.12 2.29 1tkyA1 VAL 134 HG13 0.02 -0.04 -0.27 -0.04 0.97 0.64 1tkyA1 VAL 134 HG23 -0.14 -0.04 -0.26 -0.04 0.95 0.47 1tkyA1 ILE 135 H 0.08 0.58 0.25 -0.55 8.25 8.62 1tkyA1 ILE 135 HA 0.04 0.13 0.90 -0.75 4.18 4.49 1tkyA1 ILE 135 HB 0.06 -0.03 0.15 -0.04 1.89 2.03 1tkyA1 ILE 135 HG12 0.04 0.10 -0.10 -0.04 1.49 1.49 1tkyA1 ILE 135 HG13 -0.03 -0.01 -0.03 -0.04 1.21 1.09 1tkyA1 ILE 135 HG23 -0.07 0.00 -0.13 -0.04 0.93 0.70 1tkyA1 ILE 135 HD13 0.02 0.02 -0.20 -0.04 0.88 0.67 1tkyA1 LYS 136 H 0.01 0.16 0.18 -0.55 8.42 8.22 1tkyA1 LYS 136 HA -0.20 0.38 1.04 -0.75 4.32 4.79 1tkyA1 LYS 136 HB2 -0.11 -0.02 -0.04 -0.04 1.87 1.67 1tkyA1 LYS 136 HB3 -0.06 -0.06 0.07 -0.04 1.79 1.70 1tkyA1 LYS 136 HG2 -0.20 -0.03 -0.32 -0.04 1.46 0.87 1tkyA1 LYS 136 HG3 -0.81 0.08 -0.09 -0.04 1.46 0.61 1tkyA1 LYS 136 HD2 0.05 -0.05 -0.06 -0.04 1.69 1.59 1tkyA1 LYS 136 HD3 -0.02 -0.08 -0.08 -0.04 1.68 1.47 1tkyA1 LYS 136 HE2 -0.05 -0.00 -0.10 -0.04 2.99 2.80 1tkyA1 LYS 136 HE3 -0.05 0.06 -0.09 -0.04 2.99 2.87 1tkyA1 LYS 137 H -0.12 0.66 0.30 -0.55 8.42 8.70 1tkyA1 LYS 137 HA -0.02 0.12 0.79 -0.75 4.32 4.45 1tkyA1 LYS 137 HB2 0.03 0.04 -0.17 -0.04 1.87 1.73 1tkyA1 LYS 137 HB3 0.20 -0.03 0.04 -0.04 1.79 1.96 1tkyA1 LYS 137 HG2 0.02 0.08 -0.33 -0.04 1.46 1.18 1tkyA1 LYS 137 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 1tkyA1 LYS 137 HD2 -0.08 0.01 -0.07 -0.04 1.69 1.51 1tkyA1 LYS 137 HD3 0.06 -0.03 -0.11 -0.04 1.68 1.56 1tkyA1 LYS 137 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.87 1tkyA1 LYS 137 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1tkyA1 LYS 138 H -0.02 0.15 0.11 -0.55 8.42 8.11 1tkyA1 LYS 138 HA -0.01 0.18 0.69 -0.75 4.32 4.42 1tkyA1 LYS 138 HB2 -0.01 -0.06 0.09 -0.04 1.87 1.85 1tkyA1 LYS 138 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 1tkyA1 LYS 138 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.37 1tkyA1 LYS 138 HG3 0.03 0.06 -0.13 -0.04 1.46 1.38 1tkyA1 LYS 138 HD2 0.03 0.13 -0.23 -0.04 1.69 1.57 1tkyA1 LYS 138 HD3 0.02 -0.12 -0.02 -0.04 1.68 1.52 1tkyA1 LYS 138 HE2 0.04 -0.10 0.03 -0.04 2.99 2.91 1tkyA1 LYS 138 HE3 0.05 0.05 0.09 -0.04 2.99 3.13 1tkyA1 VAL 139 H 0.02 0.74 0.23 -0.55 8.24 8.68 1tkyA1 VAL 139 HA 0.03 0.16 0.91 -0.75 4.13 4.48 1tkyA1 VAL 139 HB 0.03 -0.18 0.07 -0.04 2.12 1.99 1tkyA1 VAL 139 HG13 0.02 0.03 -0.36 -0.04 0.97 0.62 1tkyA1 VAL 139 HG23 0.00 0.08 -0.18 -0.04 0.95 0.81 1tkyA1 SER 140 H 0.07 0.06 0.16 -0.55 8.46 8.20 1tkyA1 SER 140 HA 0.15 0.27 0.60 -0.75 4.49 4.75 1tkyA1 SER 140 HB2 0.27 0.05 0.19 -0.04 3.95 4.42 1tkyA1 SER 140 HB3 0.12 0.10 0.15 -0.04 3.93 4.25 1tkyA1 TRP 141 H 0.37 0.36 0.23 -0.55 7.97 8.39 1tkyA1 TRP 141 HA -0.03 0.09 0.40 -0.75 4.62 4.32 1tkyA1 TRP 141 HB2 -0.05 0.22 0.15 -0.04 3.23 3.51 1tkyA1 TRP 141 HB3 -0.25 -0.03 0.22 -0.04 3.23 3.13 1tkyA1 TRP 141 HD1 -0.08 0.02 -0.18 -0.04 7.22 6.95 1tkyA1 TRP 141 HE1 -0.13 0.50 0.07 -0.04 10.20 10.60 1tkyA1 TRP 141 HE3 -1.43 -0.07 -0.24 -0.04 7.59 5.81 1tkyA1 TRP 141 HZ2 -0.20 0.10 -0.32 -0.04 7.44 6.99 1tkyA1 TRP 141 HZ3 -0.33 -0.02 -0.05 -0.04 7.13 6.68 1tkyA1 TRP 141 HH2 -0.16 -0.00 -0.05 -0.04 7.19 6.93 1tkyA1 HIS 142 H 0.62 0.11 -0.12 -0.55 8.41 8.48 1tkyA1 HIS 142 HA 0.03 0.11 0.42 -0.75 4.63 4.44 1tkyA1 HIS 142 HB2 0.13 -0.01 0.04 -0.04 3.26 3.38 1tkyA1 HIS 142 HB3 0.15 0.05 0.04 -0.04 3.20 3.39 1tkyA1 HIS 142 HD2 0.28 0.02 0.01 -0.04 6.97 7.24 1tkyA1 HIS 142 HE1 0.08 0.14 0.11 -0.04 7.75 8.03 1tkyA1 GLU 143 H 0.13 0.09 -0.26 -0.55 8.60 8.00 1tkyA1 GLU 143 HA 0.01 0.09 0.44 -0.75 4.29 4.07 1tkyA1 GLU 143 HB2 0.04 -0.04 0.10 -0.04 2.09 2.14 1tkyA1 GLU 143 HB3 0.02 0.05 0.05 -0.04 1.99 2.08 1tkyA1 GLU 143 HG2 -0.03 0.03 -0.15 -0.04 2.34 2.15 1tkyA1 GLU 143 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 1tkyA1 ALA 144 H -0.06 0.53 -0.26 -0.55 8.40 8.07 1tkyA1 ALA 144 HA -0.11 0.04 0.34 -0.75 4.34 3.86 1tkyA1 ALA 144 HB3 -0.08 0.05 -0.00 -0.04 1.41 1.34 1tkyA1 ARG 145 H -0.39 0.51 -0.16 -0.55 8.46 7.87 1tkyA1 ARG 145 HA -0.22 0.01 0.34 -0.75 4.34 3.71 1tkyA1 ARG 145 HB2 -1.10 0.11 0.10 -0.04 1.90 0.98 1tkyA1 ARG 145 HB3 -0.39 0.06 0.08 -0.04 1.80 1.51 1tkyA1 ARG 145 HG2 -0.20 -0.05 -0.07 -0.04 1.67 1.31 1tkyA1 ARG 145 HG3 -0.39 -0.01 0.05 -0.04 1.67 1.28 1tkyA1 ARG 145 HD2 -0.79 0.03 -0.04 -0.04 3.22 2.37 1tkyA1 ARG 145 HD3 -0.13 -0.01 -0.05 -0.04 3.22 2.99 1tkyA1 GLU 146 H -0.11 0.51 -0.21 -0.55 8.60 8.24 1tkyA1 GLU 146 HA -0.06 -0.00 0.41 -0.75 4.29 3.88 1tkyA1 GLU 146 HB2 -0.02 0.05 0.13 -0.04 2.09 2.20 1tkyA1 GLU 146 HB3 -0.05 0.08 0.10 -0.04 1.99 2.08 1tkyA1 GLU 146 HG2 -0.04 0.01 -0.12 -0.04 2.34 2.14 1tkyA1 GLU 146 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.28 1tkyA1 THR 147 H -0.16 0.55 -0.22 -0.55 8.28 7.90 1tkyA1 THR 147 HA -0.19 0.01 0.37 -0.75 4.39 3.83 1tkyA1 THR 147 HB -0.53 0.14 0.14 -0.04 4.32 4.02 1tkyA1 THR 147 HG23 -0.60 -0.02 -0.14 -0.04 1.22 0.42 1tkyA1 PHE 148 H -0.19 0.49 -0.17 -0.55 8.34 7.92 1tkyA1 PHE 148 HA -0.11 0.11 0.59 -0.75 4.62 4.45 1tkyA1 PHE 148 HB2 -0.15 0.08 0.04 -0.04 3.15 3.07 1tkyA1 PHE 148 HB3 -0.11 -0.04 0.05 -0.04 3.06 2.92 1tkyA1 PHE 148 HD2 -0.16 0.05 -0.04 -0.04 7.28 7.09 1tkyA1 PHE 148 HE2 -0.22 0.10 -0.10 -0.04 7.38 7.12 1tkyA1 PHE 148 HZ -0.24 -0.08 -0.47 -0.04 7.32 6.49 1tkyA1 ALA 149 H -0.03 0.68 -0.07 -0.55 8.40 8.44 1tkyA1 ALA 149 HA -0.01 -0.04 0.42 -0.75 4.34 3.96 1tkyA1 ALA 149 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 1tkyA1 ASN 150 H -0.06 0.62 -0.19 -0.55 8.53 8.35 1tkyA1 ASN 150 HA -0.03 0.00 0.40 -0.75 4.76 4.38 1tkyA1 ASN 150 HB2 -0.08 0.16 0.10 -0.04 2.88 3.02 1tkyA1 ASN 150 HB3 -0.04 -0.05 0.07 -0.04 2.79 2.72 1tkyA1 ASN 150 HD21 -0.04 -0.11 -0.05 -0.04 7.03 6.78 1tkyA1 ASN 150 HD22 -0.06 -0.01 -0.06 -0.04 7.74 7.56 1tkyA1 ARG 151 H -0.04 0.20 -0.54 -0.55 8.46 7.53 1tkyA1 ARG 151 HA -0.02 0.15 0.76 -0.75 4.34 4.48 1tkyA1 ARG 151 HB2 0.01 -0.02 0.17 -0.04 1.90 2.02 1tkyA1 ARG 151 HB3 0.00 -0.01 0.19 -0.04 1.80 1.93 1tkyA1 ARG 151 HG2 -0.06 0.01 0.05 -0.04 1.67 1.62 1tkyA1 ARG 151 HG3 -0.11 0.05 -0.02 -0.04 1.67 1.55 1tkyA1 ARG 151 HD2 -0.24 -0.02 -0.01 -0.04 3.22 2.90 1tkyA1 ARG 151 HD3 -0.28 -0.04 -0.03 -0.04 3.22 2.84 1tkyA1 GLY 152 H -0.00 0.46 -0.33 -0.55 8.43 8.02 1tkyA1 GLY 152 HA2 -0.00 -0.00 0.34 -0.51 4.01 3.83 1tkyA1 GLY 152 HA3 0.01 0.07 0.47 -0.51 4.01 4.05 1tkyA1 GLU 153 H 0.05 0.52 -0.17 -0.55 8.60 8.45 1tkyA1 GLU 153 HA 0.02 0.11 0.66 -0.75 4.29 4.33 1tkyA1 GLU 153 HB2 0.21 0.03 0.23 -0.04 2.09 2.52 1tkyA1 GLU 153 HB3 -0.01 -0.15 0.21 -0.04 1.99 2.00 1tkyA1 GLU 153 HG2 0.07 0.19 -0.07 -0.04 2.34 2.49 1tkyA1 GLU 153 HG3 0.19 0.02 0.10 -0.04 2.34 2.60 1tkyA1 SER 154 H -0.06 0.51 0.17 -0.55 8.46 8.54 1tkyA1 SER 154 HA -0.11 0.05 0.26 -0.75 4.49 3.93 1tkyA1 SER 154 HB2 -0.38 -0.00 0.09 -0.04 3.95 3.61 1tkyA1 SER 154 HB3 -0.28 -0.02 0.03 -0.04 3.93 3.62 1tkyA1 TYR 155 H -0.05 0.17 -0.14 -0.55 8.29 7.71 1tkyA1 TYR 155 HA -0.33 0.08 0.56 -0.75 4.56 4.12 1tkyA1 TYR 155 HB2 -0.37 0.31 0.06 -0.04 3.06 3.02 1tkyA1 TYR 155 HB3 -0.81 -0.04 0.05 -0.04 2.98 2.13 1tkyA1 TYR 155 HD2 -1.70 -0.01 -0.04 -0.04 7.15 5.36 1tkyA1 TYR 155 HE2 -0.61 0.01 -0.01 -0.04 6.85 6.21 1tkyA1 LYS 156 H -0.11 0.20 -0.10 -0.55 8.42 7.85 1tkyA1 LYS 156 HA -0.19 0.07 0.44 -0.75 4.32 3.88 1tkyA1 LYS 156 HB2 -0.47 0.13 0.14 -0.04 1.87 1.64 1tkyA1 LYS 156 HB3 -1.13 -0.03 0.03 -0.04 1.79 0.62 1tkyA1 LYS 156 HG2 -0.26 0.07 0.16 -0.04 1.46 1.39 1tkyA1 LYS 156 HG3 -0.84 0.03 0.09 -0.04 1.46 0.69 1tkyA1 LYS 156 HD2 -0.52 -0.07 0.06 -0.04 1.69 1.12 1tkyA1 LYS 156 HD3 -0.19 0.01 0.03 -0.04 1.68 1.49 1tkyA1 LYS 156 HE2 -0.04 0.03 -0.06 -0.04 2.99 2.87 1tkyA1 LYS 156 HE3 -0.20 -0.06 0.07 -0.04 2.99 2.76 1tkyA1 VAL 157 H -0.10 0.47 -0.18 -0.55 8.24 7.87 1tkyA1 VAL 157 HA -0.12 0.03 0.42 -0.75 4.13 3.71 1tkyA1 VAL 157 HB -0.06 0.08 0.05 -0.04 2.12 2.14 1tkyA1 VAL 157 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1tkyA1 VAL 157 HG23 -0.02 0.05 -0.12 -0.04 0.95 0.82 1tkyA1 SER 158 H -0.03 0.43 -0.30 -0.55 8.46 8.02 1tkyA1 SER 158 HA 0.09 0.01 0.42 -0.75 4.49 4.26 1tkyA1 SER 158 HB2 0.05 0.08 0.14 -0.04 3.95 4.17 1tkyA1 SER 158 HB3 0.25 0.11 0.17 -0.04 3.93 4.42 1tkyA1 ILE 159 H 0.10 0.52 -0.19 -0.55 8.25 8.14 1tkyA1 ILE 159 HA 0.17 -0.00 0.42 -0.75 4.18 4.01 1tkyA1 ILE 159 HB 0.02 0.15 0.15 -0.04 1.89 2.17 1tkyA1 ILE 159 HG12 0.30 -0.07 -0.00 -0.04 1.49 1.67 1tkyA1 ILE 159 HG13 0.36 0.17 0.07 -0.04 1.21 1.77 1tkyA1 ILE 159 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.82 1tkyA1 ILE 159 HD13 0.17 -0.03 -0.08 -0.04 0.88 0.89 1tkyA1 LEU 160 H -0.03 0.45 -0.26 -0.55 8.37 7.98 1tkyA1 LEU 160 HA 0.10 -0.00 0.43 -0.75 4.35 4.12 1tkyA1 LEU 160 HB2 -0.30 0.11 0.18 -0.04 1.64 1.59 1tkyA1 LEU 160 HB3 -0.91 -0.03 -0.01 -0.04 1.64 0.65 1tkyA1 LEU 160 HG -0.18 0.00 -0.04 -0.04 1.64 1.39 1tkyA1 LEU 160 HD13 -0.27 -0.02 -0.21 -0.04 0.93 0.39 1tkyA1 LEU 160 HD23 -0.51 -0.00 -0.02 -0.04 0.89 0.31 1tkyA1 ASP 161 H 0.10 0.62 -0.02 -0.55 8.40 8.55 1tkyA1 ASP 161 HA 0.54 0.02 0.38 -0.75 4.63 4.81 1tkyA1 ASP 161 HB2 0.13 0.02 0.16 -0.04 2.71 2.98 1tkyA1 ASP 161 HB3 0.17 -0.04 -0.02 -0.04 2.70 2.77 1tkyA1 GLU 162 H 0.17 0.52 -0.17 -0.55 8.60 8.57 1tkyA1 GLU 162 HA 0.12 0.21 1.04 -0.75 4.29 4.91 1tkyA1 GLU 162 HB2 0.10 0.05 0.03 -0.04 2.09 2.22 1tkyA1 GLU 162 HB3 0.06 -0.06 0.06 -0.04 1.99 2.01 1tkyA1 GLU 162 HG2 0.09 0.01 -0.11 -0.04 2.34 2.28 1tkyA1 GLU 162 HG3 0.12 -0.00 -0.07 -0.04 2.34 2.35 1tkyA1 ASN 163 H 0.16 0.56 0.04 -0.55 8.53 8.74 1tkyA1 ASN 163 HA 0.08 0.21 1.09 -0.75 4.76 5.39 1tkyA1 ASN 163 HB2 0.10 0.07 0.09 -0.04 2.88 3.09 1tkyA1 ASN 163 HB3 0.06 -0.08 0.13 -0.04 2.79 2.87 1tkyA1 ASN 163 HD21 0.00 -0.04 -0.15 -0.04 7.03 6.80 1tkyA1 ASN 163 HD22 0.03 0.10 -0.13 -0.04 7.74 7.70 1tkyA1 ILE 164 H 0.25 0.38 0.06 -0.55 8.25 8.38 1tkyA1 ILE 164 HA 0.15 0.11 1.02 -0.75 4.18 4.70 1tkyA1 ILE 164 HB 0.36 0.04 0.11 -0.04 1.89 2.35 1tkyA1 ILE 164 HG12 0.12 0.02 -0.14 -0.04 1.49 1.45 1tkyA1 ILE 164 HG13 0.13 0.04 -0.40 -0.04 1.21 0.93 1tkyA1 ILE 164 HG23 0.27 0.03 -0.12 -0.04 0.93 1.07 1tkyA1 ILE 164 HD13 0.06 -0.02 -0.15 -0.04 0.88 0.72 1tkyA1 ALA 165 H 0.11 0.11 0.11 -0.55 8.40 8.18 1tkyA1 ALA 165 HA 0.04 0.11 0.42 -0.75 4.34 4.16 1tkyA1 ALA 165 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 1tkyA1 HIS 166 H -0.04 0.17 0.20 -0.55 8.41 8.19 1tkyA1 HIS 166 HA -1.07 0.13 0.44 -0.75 4.63 3.38 1tkyA1 HIS 166 HB2 -0.33 -0.02 0.13 -0.04 3.26 3.00 1tkyA1 HIS 166 HB3 -0.39 -0.02 0.13 -0.04 3.20 2.87 1tkyA1 HIS 166 HD2 -0.57 -0.04 0.03 -0.04 6.97 6.35 1tkyA1 HIS 166 HE1 -0.35 0.17 0.05 -0.04 7.75 7.58 1tkyA1 ASP 167 H 0.01 -0.01 -0.43 -0.55 8.40 7.42 1tkyA1 ASP 167 HA 0.09 0.19 0.81 -0.75 4.63 4.96 1tkyA1 ASP 167 HB2 0.04 0.03 0.11 -0.04 2.71 2.85 1tkyA1 ASP 167 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 1tkyA1 ASP 168 H 0.11 0.36 -0.26 -0.55 8.40 8.06 1tkyA1 ASP 168 HA 0.09 0.05 0.47 -0.75 4.63 4.49 1tkyA1 ASP 168 HB2 0.12 -0.10 0.11 -0.04 2.71 2.79 1tkyA1 ASP 168 HB3 0.19 0.07 -0.05 -0.04 2.70 2.86 1tkyA1 LYS 169 H 0.09 0.13 0.06 -0.55 8.42 8.15 1tkyA1 LYS 169 HA 0.11 0.26 0.94 -0.75 4.32 4.88 1tkyA1 LYS 169 HB2 0.06 -0.07 0.18 -0.04 1.87 2.00 1tkyA1 LYS 169 HB3 0.06 0.03 -0.02 -0.04 1.79 1.82 1tkyA1 LYS 169 HG2 0.07 0.01 -0.13 -0.04 1.46 1.37 1tkyA1 LYS 169 HG3 0.05 -0.04 -0.06 -0.04 1.46 1.38 1tkyA1 LYS 169 HD2 0.08 -0.06 -0.22 -0.04 1.69 1.45 1tkyA1 LYS 169 HD3 0.12 0.14 -0.19 -0.04 1.68 1.70 1tkyA1 LYS 169 HE2 0.08 0.16 -0.09 -0.04 2.99 3.09 1tkyA1 LYS 169 HE3 0.06 -0.04 -0.06 -0.04 2.99 2.91 1tkyA1 PRO 170 HA 0.09 0.03 0.45 -0.51 4.44 4.49 1tkyA1 PRO 170 HB2 0.04 -0.01 -0.13 -0.04 2.28 2.14 1tkyA1 PRO 170 HB3 0.06 0.01 -0.03 -0.04 2.02 2.02 1tkyA1 PRO 170 HG2 0.01 0.01 -0.08 -0.04 2.03 1.93 1tkyA1 PRO 170 HG3 0.11 0.01 -0.13 -0.04 2.03 1.98 1tkyA1 PRO 170 HD2 0.09 0.15 -0.26 -0.04 3.68 3.62 1tkyA1 PRO 170 HD3 0.16 0.28 -0.31 -0.04 3.65 3.73 1tkyA1 GLY 171 H 0.11 0.22 0.23 -0.55 8.43 8.44 1tkyA1 GLY 171 HA2 -0.04 0.14 0.91 -0.51 4.01 4.50 1tkyA1 GLY 171 HA3 0.03 0.06 0.37 -0.51 4.01 3.96 1tkyA1 LEU 172 H -0.13 0.71 0.34 -0.55 8.37 8.74 1tkyA1 LEU 172 HA -0.08 0.27 1.03 -0.75 4.35 4.82 1tkyA1 LEU 172 HB2 -0.03 0.00 0.15 -0.04 1.64 1.72 1tkyA1 LEU 172 HB3 -0.55 0.02 -0.02 -0.04 1.64 1.06 1tkyA1 LEU 172 HG -0.05 0.01 -0.13 -0.04 1.64 1.43 1tkyA1 LEU 172 HD13 -0.12 -0.01 -0.11 -0.04 0.93 0.64 1tkyA1 LEU 172 HD23 -0.07 0.00 -0.13 -0.04 0.89 0.65 1tkyA1 TYR 173 H -0.06 0.64 0.23 -0.55 8.29 8.55 1tkyA1 TYR 173 HA 0.04 0.26 0.91 -0.75 4.56 5.02 1tkyA1 TYR 173 HB2 -0.01 -0.07 -0.04 -0.04 3.06 2.90 1tkyA1 TYR 173 HB3 0.11 0.03 -0.16 -0.04 2.98 2.91 1tkyA1 TYR 173 HD2 0.06 0.07 -0.30 -0.04 7.15 6.94 1tkyA1 TYR 173 HE2 0.12 0.06 -0.19 -0.04 6.85 6.80 1tkyA1 PHE 174 H 0.26 0.81 0.27 -0.55 8.34 9.13 1tkyA1 PHE 174 HA 0.00 0.29 0.95 -0.75 4.62 5.11 1tkyA1 PHE 174 HB2 -0.05 -0.08 0.19 -0.04 3.15 3.16 1tkyA1 PHE 174 HB3 -0.07 0.14 -0.01 -0.04 3.06 3.08 1tkyA1 PHE 174 HD2 -0.10 0.19 -0.12 -0.04 7.28 7.21 1tkyA1 PHE 174 HE2 -0.13 -0.01 -0.12 -0.04 7.38 7.07 1tkyA1 PHE 174 HZ -0.14 -0.03 -0.10 -0.04 7.32 7.00 1tkyA1 HIS 175 H 0.17 0.80 0.06 -0.55 8.41 8.90 1tkyA1 HIS 175 HA 0.11 0.13 0.71 -0.75 4.63 4.83 1tkyA1 HIS 175 HB2 -0.06 -0.02 0.06 -0.04 3.26 3.20 1tkyA1 HIS 175 HB3 -0.12 -0.01 -0.03 -0.04 3.20 3.00 1tkyA1 HIS 175 HD2 0.11 0.16 -0.49 -0.04 6.97 6.70 1tkyA1 HIS 175 HE1 0.13 -0.01 -0.13 -0.04 7.75 7.69 1tkyA1 GLU 176 H -0.15 0.22 -0.05 -0.55 8.60 8.08 1tkyA1 GLU 176 HA -0.11 0.04 0.30 -0.75 4.29 3.76 1tkyA1 GLU 176 HB2 -0.31 0.13 0.15 -0.04 2.09 2.02 1tkyA1 GLU 176 HB3 -0.09 -0.00 0.19 -0.04 1.99 2.05 1tkyA1 GLU 176 HG2 -0.24 0.02 0.03 -0.04 2.34 2.10 1tkyA1 GLU 176 HG3 -1.01 -0.04 -0.21 -0.04 2.34 1.03 1tkyA1 GLU 177 H -0.06 0.11 0.22 -0.55 8.60 8.33 1tkyA1 GLU 177 HA 0.01 0.12 0.54 -0.75 4.29 4.20 1tkyA1 GLU 177 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 1tkyA1 GLU 177 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 1tkyA1 GLU 177 HG2 0.08 0.07 -0.35 -0.04 2.34 2.10 1tkyA1 GLU 177 HG3 0.05 0.01 -0.03 -0.04 2.34 2.33 1tkyA1 TYR 178 H -0.13 0.48 -0.12 -0.55 8.29 7.96 1tkyA1 TYR 178 HA -0.08 0.14 0.64 -0.75 4.56 4.50 1tkyA1 TYR 178 HB2 -0.11 0.01 0.08 -0.04 3.06 3.00 1tkyA1 TYR 178 HB3 -0.40 0.06 0.11 -0.04 2.98 2.70 1tkyA1 TYR 178 HD2 -0.17 -0.00 -0.17 -0.04 7.15 6.77 1tkyA1 TYR 178 HE2 -0.26 -0.04 -0.11 -0.04 6.85 6.40 1tkyA1 VAL 179 H -0.89 0.26 0.17 -0.55 8.24 7.23 1tkyA1 VAL 179 HA -0.49 0.30 0.94 -0.75 4.13 4.12 1tkyA1 VAL 179 HB -0.55 -0.03 -0.01 -0.04 2.12 1.49 1tkyA1 VAL 179 HG13 -1.07 0.00 -0.14 -0.04 0.97 -0.27 1tkyA1 VAL 179 HG23 -0.24 0.03 -0.31 -0.04 0.95 0.40 1tkyA1 ASP 180 H -0.33 0.55 0.31 -0.55 8.40 8.37 1tkyA1 ASP 180 HA -0.14 0.18 0.82 -0.75 4.63 4.74 1tkyA1 ASP 180 HB2 -0.50 0.00 -0.12 -0.04 2.71 2.05 1tkyA1 ASP 180 HB3 -1.01 -0.02 -0.04 -0.04 2.70 1.58 1tkyA1 MET 181 H -0.06 0.23 0.19 -0.55 8.47 8.29 1tkyA1 MET 181 HA 0.16 0.38 1.07 -0.75 4.52 5.38 1tkyA1 MET 181 HB2 0.26 0.02 -0.13 -0.04 2.15 2.25 1tkyA1 MET 181 HB3 -0.12 -0.04 0.08 -0.04 2.03 1.92 1tkyA1 MET 181 HG2 0.05 -0.05 -0.25 -0.04 2.63 2.34 1tkyA1 MET 181 HG3 0.10 0.07 -0.05 -0.04 2.56 2.64 1tkyA1 MET 181 HE3 -0.17 -0.01 -0.07 -0.04 2.10 1.82 1tkyA1 CYS 182 H 0.28 0.71 0.32 -0.55 8.50 9.26 1tkyA1 CYS 182 HA 0.12 0.10 0.63 -0.75 4.58 4.67 1tkyA1 CYS 182 HB2 0.13 0.12 -0.52 -0.04 2.97 2.65 1tkyA1 CYS 182 HB3 0.05 -0.00 -0.22 -0.04 2.97 2.75 1tkyA1 ARG 183 H 0.11 0.16 0.19 -0.55 8.46 8.37 1tkyA1 ARG 183 HA 0.13 0.10 0.69 -0.75 4.34 4.50 1tkyA1 ARG 183 HB2 0.08 -0.03 0.12 -0.04 1.90 2.03 1tkyA1 ARG 183 HB3 0.08 0.01 0.14 -0.04 1.80 1.99 1tkyA1 ARG 183 HG2 0.07 -0.01 0.08 -0.04 1.67 1.78 1tkyA1 ARG 183 HG3 0.06 -0.04 0.05 -0.04 1.67 1.70 1tkyA1 ARG 183 HD2 0.04 -0.08 0.00 -0.04 3.22 3.15 1tkyA1 ARG 183 HD3 0.04 0.41 -0.19 -0.04 3.22 3.44 1tkyA1 GLY 184 H 0.02 -0.08 -0.05 -0.55 8.43 7.78 1tkyA1 GLY 184 HA2 -0.38 0.11 0.05 -0.51 4.01 3.28 1tkyA1 GLY 184 HA3 0.05 0.01 0.25 -0.51 4.01 3.81 1tkyA1 PRO 185 HA 0.02 0.04 0.28 -0.51 4.44 4.27 1tkyA1 PRO 185 HB2 -0.09 0.05 -0.17 -0.04 2.28 2.02 1tkyA1 PRO 185 HB3 -0.01 -0.04 -0.14 -0.04 2.02 1.80 1tkyA1 PRO 185 HG2 -0.04 -0.01 -0.09 -0.04 2.03 1.85 1tkyA1 PRO 185 HG3 -0.00 0.02 -0.40 -0.04 2.03 1.60 1tkyA1 PRO 185 HD2 -0.07 0.01 0.13 -0.04 3.68 3.70 1tkyA1 PRO 185 HD3 -0.03 0.21 0.30 -0.04 3.65 4.09 1tkyA1 HIS 186 H 0.04 0.17 0.12 -0.55 8.41 8.19 1tkyA1 HIS 186 HA -0.21 0.19 0.72 -0.75 4.63 4.57 1tkyA1 HIS 186 HB2 -0.30 -0.03 -0.06 -0.04 3.26 2.83 1tkyA1 HIS 186 HB3 -0.15 0.08 0.01 -0.04 3.20 3.10 1tkyA1 HIS 186 HD2 -1.50 -0.06 -0.32 -0.04 6.97 5.06 1tkyA1 HIS 186 HE1 -1.22 0.12 -0.34 -0.04 7.75 6.27 1tkyA1 VAL 187 H 0.01 0.10 0.04 -0.55 8.24 7.83 1tkyA1 VAL 187 HA -0.13 0.17 0.48 -0.75 4.13 3.89 1tkyA1 VAL 187 HB 0.04 0.07 0.12 -0.04 2.12 2.30 1tkyA1 VAL 187 HG13 -0.07 0.01 -0.09 -0.04 0.97 0.78 1tkyA1 VAL 187 HG23 0.06 -0.03 -0.22 -0.04 0.95 0.72 1tkyA1 PRO 188 HA 0.06 0.14 0.71 -0.51 4.44 4.85 1tkyA1 PRO 188 HB2 0.08 0.01 0.09 -0.04 2.28 2.42 1tkyA1 PRO 188 HB3 0.03 -0.08 0.15 -0.04 2.02 2.08 1tkyA1 PRO 188 HG2 0.26 0.01 0.14 -0.04 2.03 2.40 1tkyA1 PRO 188 HG3 0.02 0.27 0.20 -0.04 2.03 2.48 1tkyA1 PRO 188 HD2 -0.28 0.03 0.35 -0.04 3.68 3.74 1tkyA1 PRO 188 HD3 -0.16 0.40 0.39 -0.04 3.65 4.25 1tkyA1 ASN 189 H 0.19 0.25 -0.00 -0.55 8.53 8.41 1tkyA1 ASN 189 HA -0.01 0.23 0.72 -0.75 4.76 4.95 1tkyA1 ASN 189 HB2 0.06 0.10 -0.25 -0.04 2.88 2.75 1tkyA1 ASN 189 HB3 0.09 -0.03 -0.04 -0.04 2.79 2.77 1tkyA1 ASN 189 HD21 0.00 0.47 -0.17 -0.04 7.03 7.29 1tkyA1 ASN 189 HD22 0.02 -0.07 -0.17 -0.04 7.74 7.49 1tkyA1 MET 190 H -0.27 0.70 0.10 -0.55 8.47 8.46 1tkyA1 MET 190 HA -0.06 0.05 0.44 -0.75 4.52 4.20 1tkyA1 MET 190 HB2 -0.46 -0.01 0.15 -0.04 2.15 1.78 1tkyA1 MET 190 HB3 -0.15 0.02 0.18 -0.04 2.03 2.04 1tkyA1 MET 190 HG2 -1.07 0.13 -0.06 -0.04 2.63 1.59 1tkyA1 MET 190 HG3 -0.93 0.02 -0.06 -0.04 2.56 1.55 1tkyA1 MET 190 HE3 0.00 0.01 -0.06 -0.04 2.10 2.01 1tkyA1 ARG 191 H -0.13 0.11 -0.54 -0.55 8.46 7.36 1tkyA1 ARG 191 HA -0.40 0.16 0.40 -0.75 4.34 3.75 1tkyA1 ARG 191 HB2 -0.39 0.02 0.07 -0.04 1.90 1.56 1tkyA1 ARG 191 HB3 -0.19 0.04 0.05 -0.04 1.80 1.66 1tkyA1 ARG 191 HG2 -0.34 -0.07 -0.09 -0.04 1.67 1.12 1tkyA1 ARG 191 HG3 -0.89 0.03 -0.22 -0.04 1.67 0.55 1tkyA1 ARG 191 HD2 -0.28 -0.01 -0.03 -0.04 3.22 2.86 1tkyA1 ARG 191 HD3 -0.16 0.03 -0.02 -0.04 3.22 3.02 1tkyA1 PHE 192 H -0.01 0.29 -0.37 -0.55 8.34 7.69 1tkyA1 PHE 192 HA -0.14 0.11 0.59 -0.75 4.62 4.43 1tkyA1 PHE 192 HB2 -0.07 0.07 0.07 -0.04 3.15 3.19 1tkyA1 PHE 192 HB3 -0.05 -0.06 0.10 -0.04 3.06 3.00 1tkyA1 PHE 192 HD2 -0.05 0.02 0.10 -0.04 7.28 7.31 1tkyA1 PHE 192 HE2 -0.02 -0.03 0.02 -0.04 7.38 7.31 1tkyA1 PHE 192 HZ -0.02 0.26 -0.17 -0.04 7.32 7.35 1tkyA1 CYS 193 H -0.02 0.54 -0.46 -0.55 8.50 8.01 1tkyA1 CYS 193 HA 0.03 0.19 0.90 -0.75 4.58 4.94 1tkyA1 CYS 193 HB2 0.02 0.08 0.11 -0.04 2.97 3.14 1tkyA1 CYS 193 HB3 -0.05 -0.01 0.08 -0.04 2.97 2.95 1tkyA1 HIS 194 H -0.15 0.17 -0.21 -0.55 8.41 7.67 1tkyA1 HIS 194 HA 0.03 0.21 0.76 -0.75 4.63 4.88 1tkyA1 HIS 194 HB2 -0.59 -0.01 0.03 -0.04 3.26 2.65 1tkyA1 HIS 194 HB3 -0.31 -0.02 0.06 -0.04 3.20 2.88 1tkyA1 HIS 194 HD2 -0.05 0.03 -0.46 -0.04 6.97 6.45 1tkyA1 HIS 194 HE1 -0.07 -0.00 0.00 -0.04 7.75 7.64 1tkyA1 HIS 195 H -0.26 0.11 -0.10 -0.55 8.41 7.62 1tkyA1 HIS 195 HA -0.55 0.18 0.91 -0.75 4.63 4.42 1tkyA1 HIS 195 HB2 -0.80 0.20 0.19 -0.04 3.26 2.81 1tkyA1 HIS 195 HB3 -1.87 -0.03 -0.00 -0.04 3.20 1.25 1tkyA1 HIS 195 HD2 -0.06 0.07 -0.12 -0.04 6.97 6.81 1tkyA1 HIS 195 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 1tkyA1 PHE 196 H -0.64 0.42 0.18 -0.55 8.34 7.75 1tkyA1 PHE 196 HA -0.23 0.10 0.68 -0.75 4.62 4.41 1tkyA1 PHE 196 HB2 0.18 0.08 0.13 -0.04 3.15 3.50 1tkyA1 PHE 196 HB3 -0.06 -0.00 -0.22 -0.04 3.06 2.73 1tkyA1 PHE 196 HD2 -0.04 -0.06 -0.49 -0.04 7.28 6.65 1tkyA1 PHE 196 HE2 -0.26 0.05 -0.06 -0.04 7.38 7.06 1tkyA1 PHE 196 HZ -0.56 -0.07 -0.47 -0.04 7.32 6.17 1tkyA1 LYS 197 H 0.47 0.58 0.34 -0.55 8.42 9.25 1tkyA1 LYS 197 HA 0.25 0.09 0.59 -0.75 4.32 4.49 1tkyA1 LYS 197 HB2 0.21 0.06 0.09 -0.04 1.87 2.20 1tkyA1 LYS 197 HB3 0.33 0.08 -0.11 -0.04 1.79 2.04 1tkyA1 LYS 197 HG2 0.52 -0.06 -0.10 -0.04 1.46 1.78 1tkyA1 LYS 197 HG3 0.23 -0.02 -0.22 -0.04 1.46 1.41 1tkyA1 LYS 197 HD2 0.14 0.04 -0.09 -0.04 1.69 1.75 1tkyA1 LYS 197 HD3 0.24 0.00 -0.11 -0.04 1.68 1.78 1tkyA1 LYS 197 HE2 0.08 -0.02 -0.11 -0.04 2.99 2.89 1tkyA1 LYS 197 HE3 0.10 -0.02 -0.11 -0.04 2.99 2.92 1tkyA1 LEU 198 H 0.22 0.13 0.18 -0.55 8.37 8.35 1tkyA1 LEU 198 HA 0.12 0.16 0.95 -0.75 4.35 4.83 1tkyA1 LEU 198 HB2 0.14 -0.03 0.09 -0.04 1.64 1.80 1tkyA1 LEU 198 HB3 0.12 0.07 0.03 -0.04 1.64 1.81 1tkyA1 LEU 198 HG 0.24 -0.06 -0.04 -0.04 1.64 1.74 1tkyA1 LEU 198 HD13 0.13 0.02 -0.07 -0.04 0.93 0.97 1tkyA1 LEU 198 HD23 0.22 0.02 -0.18 -0.04 0.89 0.91 1tkyA1 MET 199 H 0.08 0.77 0.22 -0.55 8.47 8.99 1tkyA1 MET 199 HA 0.06 0.18 0.90 -0.75 4.52 4.91 1tkyA1 MET 199 HB2 0.05 0.00 0.12 -0.04 2.15 2.28 1tkyA1 MET 199 HB3 0.01 0.00 0.08 -0.04 2.03 2.08 1tkyA1 MET 199 HG2 0.05 0.00 -0.26 -0.04 2.63 2.38 1tkyA1 MET 199 HG3 0.02 0.00 -0.15 -0.04 2.56 2.39 1tkyA1 MET 199 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.01 1tkyA1 LYS 200 H 0.05 0.09 0.15 -0.55 8.42 8.15 1tkyA1 LYS 200 HA 0.05 0.21 0.88 -0.75 4.32 4.70 1tkyA1 LYS 200 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.84 1tkyA1 LYS 200 HB3 0.02 0.05 0.17 -0.04 1.79 1.99 1tkyA1 LYS 200 HG2 -0.00 0.04 -0.06 -0.04 1.46 1.39 1tkyA1 LYS 200 HG3 -0.02 -0.08 -0.04 -0.04 1.46 1.28 1tkyA1 LYS 200 HD2 -0.09 -0.00 -0.00 -0.04 1.69 1.55 1tkyA1 LYS 200 HD3 -0.04 0.03 0.02 -0.04 1.68 1.64 1tkyA1 LYS 200 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1tkyA1 LYS 200 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.88 1tkyA1 THR 201 H 0.05 0.19 0.26 -0.55 8.28 8.24 1tkyA1 THR 201 HA 0.08 0.36 1.16 -0.75 4.39 5.24 1tkyA1 THR 201 HB -0.01 0.04 0.12 -0.04 4.32 4.43 1tkyA1 THR 201 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.08 1tkyA1 ALA 202 H -0.00 0.55 0.42 -0.55 8.40 8.83 1tkyA1 ALA 202 HA 0.01 0.13 0.68 -0.75 4.34 4.40 1tkyA1 ALA 202 HB3 0.09 0.01 -0.00 -0.04 1.41 1.46 1tkyA1 GLY 203 H -0.04 0.18 0.21 -0.55 8.43 8.23 1tkyA1 GLY 203 HA2 -0.08 0.36 1.12 -0.51 4.01 4.89 1tkyA1 GLY 203 HA3 -0.10 0.01 0.34 -0.51 4.01 3.75 1tkyA1 ALA 204 H -0.09 0.60 0.18 -0.55 8.40 8.54 1tkyA1 ALA 204 HA -0.06 0.09 0.65 -0.75 4.34 4.27 1tkyA1 ALA 204 HB3 -0.04 0.02 -0.14 -0.04 1.41 1.21 1tkyA1 TYR 205 H 0.08 0.15 0.04 -0.55 8.29 8.01 1tkyA1 TYR 205 HA 0.10 0.17 0.52 -0.75 4.56 4.59 1tkyA1 TYR 205 HB2 0.03 -0.08 -0.14 -0.04 3.06 2.83 1tkyA1 TYR 205 HB3 0.06 0.19 -0.37 -0.04 2.98 2.82 1tkyA1 TYR 205 HD2 0.05 0.05 -0.33 -0.04 7.15 6.88 1tkyA1 TYR 205 HE2 0.03 0.03 -0.04 -0.04 6.85 6.83 1tkyA1 TRP 206 H 0.46 0.67 0.23 -0.55 7.97 8.78 1tkyA1 TRP 206 HA 0.08 -0.01 0.45 -0.75 4.62 4.39 1tkyA1 TRP 206 HB2 0.17 0.04 0.13 -0.04 3.23 3.53 1tkyA1 TRP 206 HB3 0.18 -0.04 0.18 -0.04 3.23 3.51 1tkyA1 TRP 206 HD1 0.14 -0.03 -0.03 -0.04 7.22 7.26 1tkyA1 TRP 206 HE1 0.08 0.03 -0.05 -0.04 10.20 10.21 1tkyA1 TRP 206 HE3 0.05 -0.01 0.06 -0.04 7.59 7.65 1tkyA1 TRP 206 HZ2 0.12 0.04 -0.04 -0.04 7.44 7.51 1tkyA1 TRP 206 HZ3 0.06 -0.03 -0.02 -0.04 7.13 7.09 1tkyA1 TRP 206 HH2 0.10 0.06 -0.06 -0.04 7.19 7.25 1tkyA1 ARG 207 H -0.39 0.14 0.18 -0.55 8.46 7.84 1tkyA1 ARG 207 HA -0.46 0.04 0.31 -0.75 4.34 3.47 1tkyA1 ARG 207 HB2 -0.53 0.14 -0.09 -0.04 1.90 1.38 1tkyA1 ARG 207 HB3 -0.38 0.03 0.17 -0.04 1.80 1.57 1tkyA1 ARG 207 HG2 -1.09 0.02 0.01 -0.04 1.67 0.57 1tkyA1 ARG 207 HG3 -2.69 -0.08 -0.17 -0.04 1.67 -1.30 1tkyA1 ARG 207 HD2 -0.36 0.00 -0.06 -0.04 3.22 2.75 1tkyA1 ARG 207 HD3 -0.32 0.03 -0.02 -0.04 3.22 2.86 1tkyA1 GLY 208 H 0.01 0.53 -0.51 -0.55 8.43 7.92 1tkyA1 GLY 208 HA2 0.08 -0.02 0.19 -0.51 4.01 3.75 1tkyA1 GLY 208 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 1tkyA1 ASP 209 H -0.03 0.43 -0.55 -0.55 8.40 7.70 1tkyA1 ASP 209 HA -0.10 0.15 0.83 -0.75 4.63 4.75 1tkyA1 ASP 209 HB2 -0.09 0.15 -0.06 -0.04 2.71 2.66 1tkyA1 ASP 209 HB3 -0.06 -0.00 0.08 -0.04 2.70 2.68 1tkyA1 SER 210 H -0.25 0.23 0.11 -0.55 8.46 8.00 1tkyA1 SER 210 HA -1.90 0.11 0.33 -0.75 4.49 2.28 1tkyA1 SER 210 HB2 -0.39 0.03 0.11 -0.04 3.95 3.67 1tkyA1 SER 210 HB3 -0.38 0.01 0.07 -0.04 3.93 3.59 1tkyA1 ASN 211 H -0.17 -0.02 -0.56 -0.55 8.53 7.22 1tkyA1 ASN 211 HA -0.07 0.13 0.59 -0.75 4.76 4.65 1tkyA1 ASN 211 HB2 -0.04 -0.02 -0.04 -0.04 2.88 2.74 1tkyA1 ASN 211 HB3 -0.02 0.02 0.04 -0.04 2.79 2.79 1tkyA1 ASN 211 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.94 1tkyA1 ASN 211 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.64 1tkyA1 ASN 212 H -0.08 0.38 -0.24 -0.55 8.53 8.05 1tkyA1 ASN 212 HA 0.13 0.14 0.69 -0.75 4.76 4.97 1tkyA1 ASN 212 HB2 0.20 0.23 0.12 -0.04 2.88 3.39 1tkyA1 ASN 212 HB3 0.42 -0.18 0.18 -0.04 2.79 3.17 1tkyA1 ASN 212 HD21 -0.04 -0.04 -0.05 -0.04 7.03 6.85 1tkyA1 ASN 212 HD22 -0.05 0.43 -0.01 -0.04 7.74 8.06 1tkyA1 LYS 213 H 0.29 0.06 0.13 -0.55 8.42 8.35 1tkyA1 LYS 213 HA 0.21 0.14 0.48 -0.75 4.32 4.40 1tkyA1 LYS 213 HB2 0.16 0.02 0.09 -0.04 1.87 2.10 1tkyA1 LYS 213 HB3 0.22 -0.07 0.03 -0.04 1.79 1.93 1tkyA1 LYS 213 HG2 0.09 0.16 -0.23 -0.04 1.46 1.44 1tkyA1 LYS 213 HG3 0.10 0.00 0.05 -0.04 1.46 1.56 1tkyA1 LYS 213 HD2 0.10 -0.00 -0.02 -0.04 1.69 1.72 1tkyA1 LYS 213 HD3 0.12 -0.06 -0.07 -0.04 1.68 1.63 1tkyA1 LYS 213 HE2 0.05 -0.04 -0.07 -0.04 2.99 2.88 1tkyA1 LYS 213 HE3 0.02 0.09 -0.03 -0.04 2.99 3.04 1tkyA1 MET 214 H 0.13 0.17 0.15 -0.55 8.47 8.38 1tkyA1 MET 214 HA -0.09 0.01 0.51 -0.75 4.52 4.19 1tkyA1 MET 214 HB2 -0.28 0.04 0.05 -0.04 2.15 1.92 1tkyA1 MET 214 HB3 -0.05 -0.01 0.18 -0.04 2.03 2.11 1tkyA1 MET 214 HG2 -0.19 -0.01 -0.04 -0.04 2.63 2.35 1tkyA1 MET 214 HG3 -0.14 0.09 -0.23 -0.04 2.56 2.24 1tkyA1 MET 214 HE3 -0.85 0.01 -0.09 -0.04 2.10 1.13 1tkyA1 LEU 215 H 0.01 0.58 0.25 -0.55 8.37 8.66 1tkyA1 LEU 215 HA -0.06 0.18 0.78 -0.75 4.35 4.50 1tkyA1 LEU 215 HB2 -0.00 0.02 0.01 -0.04 1.64 1.63 1tkyA1 LEU 215 HB3 -0.10 0.06 0.04 -0.04 1.64 1.60 1tkyA1 LEU 215 HG 0.12 0.05 -0.01 -0.04 1.64 1.76 1tkyA1 LEU 215 HD13 -0.08 -0.02 -0.11 -0.04 0.93 0.67 1tkyA1 LEU 215 HD23 -0.19 -0.00 -0.26 -0.04 0.89 0.39 1tkyA1 GLN 216 H -0.09 0.63 0.41 -0.55 8.47 8.88 1tkyA1 GLN 216 HA -0.08 0.25 1.09 -0.75 4.36 4.87 1tkyA1 GLN 216 HB2 -0.11 -0.00 0.23 -0.04 2.15 2.23 1tkyA1 GLN 216 HB3 -0.08 0.00 0.06 -0.04 2.02 1.96 1tkyA1 GLN 216 HG2 -0.08 0.03 0.01 -0.04 2.40 2.31 1tkyA1 GLN 216 HG3 -0.09 0.02 -0.02 -0.04 2.39 2.25 1tkyA1 GLN 216 HE21 -0.19 0.42 0.16 -0.04 6.97 7.32 1tkyA1 GLN 216 HE22 -0.13 -0.01 0.07 -0.04 7.69 7.58 1tkyA1 ARG 217 H -0.09 0.80 0.34 -0.55 8.46 8.96 1tkyA1 ARG 217 HA -0.09 0.19 0.84 -0.75 4.34 4.53 1tkyA1 ARG 217 HB2 -0.22 -0.02 -0.15 -0.04 1.90 1.46 1tkyA1 ARG 217 HB3 -0.21 -0.08 -0.00 -0.04 1.80 1.46 1tkyA1 ARG 217 HG2 -1.21 -0.01 -0.34 -0.04 1.67 0.07 1tkyA1 ARG 217 HG3 -0.57 0.01 -0.21 -0.04 1.67 0.86 1tkyA1 ARG 217 HD2 -0.46 -0.01 -0.16 -0.04 3.22 2.55 1tkyA1 ARG 217 HD3 -1.53 0.02 -0.17 -0.04 3.22 1.50 1tkyA1 ILE 218 H -0.02 0.65 0.31 -0.55 8.25 8.64 1tkyA1 ILE 218 HA -0.01 0.16 0.98 -0.75 4.18 4.56 1tkyA1 ILE 218 HB 0.08 -0.01 0.18 -0.04 1.89 2.10 1tkyA1 ILE 218 HG12 -0.02 -0.02 -0.12 -0.04 1.49 1.29 1tkyA1 ILE 218 HG13 -0.02 0.02 -0.15 -0.04 1.21 1.02 1tkyA1 ILE 218 HG23 0.07 0.01 -0.13 -0.04 0.93 0.84 1tkyA1 ILE 218 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.76 1tkyA1 TYR 219 H 0.14 0.67 0.33 -0.55 8.29 8.88 1tkyA1 TYR 219 HA -0.04 0.20 0.94 -0.75 4.56 4.92 1tkyA1 TYR 219 HB2 -0.04 -0.04 0.19 -0.04 3.06 3.13 1tkyA1 TYR 219 HB3 -0.07 0.06 0.05 -0.04 2.98 2.98 1tkyA1 TYR 219 HD2 -0.01 0.12 -0.14 -0.04 7.15 7.08 1tkyA1 TYR 219 HE2 -0.09 -0.02 -0.16 -0.04 6.85 6.54 1tkyA1 GLY 220 H -0.40 0.74 0.46 -0.55 8.43 8.68 1tkyA1 GLY 220 HA2 -0.09 0.08 0.88 -0.51 4.01 4.37 1tkyA1 GLY 220 HA3 -0.71 0.03 0.34 -0.51 4.01 3.16 1tkyA1 THR 221 H 0.16 0.62 0.41 -0.55 8.28 8.92 1tkyA1 THR 221 HA 0.16 0.10 0.92 -0.75 4.39 4.82 1tkyA1 THR 221 HB 0.30 0.01 0.04 -0.04 4.32 4.62 1tkyA1 THR 221 HG23 0.07 0.09 -0.02 -0.04 1.22 1.31 1tkyA1 ALA 222 H 0.41 0.29 0.16 -0.55 8.40 8.72 1tkyA1 ALA 222 HA 0.24 0.23 0.81 -0.75 4.34 4.86 1tkyA1 ALA 222 HB3 0.25 0.01 -0.08 -0.04 1.41 1.55 1tkyA1 TRP 223 H -0.24 0.73 0.32 -0.55 7.97 8.23 1tkyA1 TRP 223 HA 0.11 0.06 0.68 -0.75 4.62 4.72 1tkyA1 TRP 223 HB2 0.07 -0.06 0.10 -0.04 3.23 3.30 1tkyA1 TRP 223 HB3 0.09 0.03 -0.16 -0.04 3.23 3.14 1tkyA1 TRP 223 HD1 -0.02 0.14 -0.15 -0.04 7.22 7.16 1tkyA1 TRP 223 HE1 -0.14 -0.01 -0.09 -0.04 10.20 9.92 1tkyA1 TRP 223 HE3 0.14 -0.13 -0.49 -0.04 7.59 7.08 1tkyA1 TRP 223 HZ2 0.04 0.01 -0.11 -0.04 7.44 7.35 1tkyA1 TRP 223 HZ3 0.14 -0.02 -0.33 -0.04 7.13 6.88 1tkyA1 TRP 223 HH2 0.07 0.05 -0.24 -0.04 7.19 7.02 1tkyA1 ALA 224 H 0.30 0.08 0.08 -0.55 8.40 8.31 1tkyA1 ALA 224 HA 0.14 0.19 0.32 -0.75 4.34 4.23 1tkyA1 ALA 224 HB3 0.15 0.01 0.11 -0.04 1.41 1.64