============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 6 1.000 37.719 29.161 -38.784 -99.200 -91.000 TRP 9 1.040 43.708 31.027 -28.763 -99.200 -91.000 TRP6 9 1.020 42.190 32.392 -29.924 -99.200 -91.000 HIS 10 0.900 43.578 20.793 -27.810 -99.200 -91.000 HIS 21 0.900 30.443 12.471 -15.210 -99.200 -91.000 TYR 46 0.840 36.684 36.181 -28.860 -99.200 -91.000 TRP 52 1.040 32.858 13.060 -21.575 -99.200 -91.000 TRP6 52 1.020 30.956 12.669 -20.212 -99.200 -91.000 PHE 55 1.000 26.686 13.431 -24.401 -99.200 -91.000 TYR 63 0.840 42.926 22.648 -33.611 -99.200 -91.000 TYR 69 0.840 38.175 17.950 -42.990 -99.200 -91.000 HIS 82 0.900 24.671 32.834 -38.156 -99.200 -91.000 HIS 95 0.900 29.827 11.220 -36.857 -99.200 -91.000 TYR 108 0.840 22.726 33.036 -34.203 -99.200 -91.000 TRP 120 1.040 19.110 38.697 -24.847 -99.200 -91.000 TRP6 120 1.020 17.672 40.472 -25.416 -99.200 -91.000 PHE 142 1.000 26.170 12.091 -0.391 -99.200 -91.000 PHE 166 1.000 29.448 7.934 -9.681 -99.200 -91.000 HIS 169 0.900 19.563 0.914 -7.103 -99.200 -91.000 PHE 171 1.000 28.190 6.817 -4.013 -99.200 -91.000 PHE 183 1.000 22.098 19.851 2.162 -99.200 -91.000 PHE 186 1.000 19.768 22.434 -2.672 -99.200 -91.000 TYR 192 0.840 20.376 5.785 -13.280 -99.200 -91.000 HIS 197 0.900 23.892 -5.045 -19.450 -99.200 -91.000 HIS 198 0.900 21.159 -4.900 -22.395 -99.200 -91.000 PHE 211 1.000 14.912 7.884 -2.205 -99.200 -91.000 PHE 215 1.000 15.594 16.330 -15.586 -99.200 -91.000 HIS 223 0.900 23.027 1.056 -28.596 -99.200 -91.000 PHE 246 1.000 24.527 13.776 -30.097 -99.200 -91.000 HIS 254 0.900 14.852 7.723 -32.940 -99.200 -91.000 TYR 289 0.840 18.263 20.186 -17.495 -99.200 -91.000 PHE 294 1.000 31.990 17.200 -17.367 -99.200 -91.000 HIS 300 0.900 28.986 27.185 -18.374 -99.200 -91.000 HIS 305 0.900 23.225 36.275 -24.816 -99.200 -91.000 PHE 319 1.000 23.750 26.970 -19.810 -99.200 -91.000 TYR 320 0.840 27.853 21.761 -12.972 -99.200 -91.000 TYR 324 0.840 28.843 26.659 -7.604 -99.200 -91.000 PHE 325 1.000 34.666 19.878 -13.130 -99.200 -91.000 PHE 335 1.000 27.626 31.683 -16.888 -99.200 -91.000 HIS 341 0.900 16.850 32.168 -10.267 -99.200 -91.000 PHE 362 1.000 43.827 28.577 -18.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i6tB1 GLN 6 HA -0.01 -0.02 0.23 -0.75 4.36 3.81 3i6tB1 GLN 6 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 3i6tB1 GLN 6 HB3 -0.01 -0.09 0.11 -0.04 2.02 1.98 3i6tB1 GLN 6 HG2 -0.01 0.03 0.08 -0.04 2.40 2.46 3i6tB1 GLN 6 HG3 -0.01 0.08 0.06 -0.04 2.39 2.48 3i6tB1 GLN 6 HE21 -0.01 0.02 0.04 -0.04 6.97 6.98 3i6tB1 GLN 6 HE22 -0.01 0.09 0.03 -0.04 7.69 7.76 3i6tB1 ILE 7 H -0.01 0.06 0.20 -0.55 8.25 7.95 3i6tB1 ILE 7 HA -0.01 0.24 1.03 -0.75 4.18 4.69 3i6tB1 ILE 7 HB -0.01 0.10 -0.19 -0.04 1.89 1.75 3i6tB1 ILE 7 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.38 3i6tB1 ILE 7 HG13 -0.01 -0.12 -0.26 -0.04 1.21 0.78 3i6tB1 ILE 7 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.64 3i6tB1 ILE 7 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.78 3i6tB1 ILE 8 H -0.01 0.53 0.10 -0.55 8.25 8.33 3i6tB1 ILE 8 HA -0.01 0.10 0.72 -0.75 4.18 4.24 3i6tB1 ILE 8 HB 0.01 0.03 0.21 -0.04 1.89 2.10 3i6tB1 ILE 8 HG12 -0.03 -0.05 -0.13 -0.04 1.49 1.24 3i6tB1 ILE 8 HG13 -0.02 0.03 -0.10 -0.04 1.21 1.08 3i6tB1 ILE 8 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.75 3i6tB1 ILE 8 HD13 -0.01 0.03 -0.10 -0.04 0.88 0.76 3i6tB1 ALA 9 H -0.01 0.60 0.43 -0.55 8.40 8.88 3i6tB1 ALA 9 HA -0.01 0.10 0.60 -0.75 4.34 4.28 3i6tB1 ALA 9 HB3 -0.01 -0.00 -0.17 -0.04 1.41 1.19 3i6tB1 GLY 10 H 0.00 0.41 0.24 -0.55 8.43 8.54 3i6tB1 GLY 10 HA2 0.02 0.19 0.82 -0.51 4.01 4.53 3i6tB1 GLY 10 HA3 0.00 0.02 0.25 -0.51 4.01 3.77 3i6tB1 PHE 11 H 0.09 0.30 0.07 -0.55 8.34 8.25 3i6tB1 PHE 11 HA -0.07 0.20 0.76 -0.75 4.62 4.77 3i6tB1 PHE 11 HB2 -0.06 -0.01 -0.15 -0.04 3.15 2.89 3i6tB1 PHE 11 HB3 -0.07 0.03 0.14 -0.04 3.06 3.11 3i6tB1 PHE 11 HD2 -0.08 -0.02 -0.21 -0.04 7.28 6.93 3i6tB1 PHE 11 HE2 -0.09 -0.02 -0.22 -0.04 7.38 7.01 3i6tB1 PHE 11 HZ -0.06 -0.05 -0.09 -0.04 7.32 7.08 3i6tB1 THR 12 H -0.19 0.60 0.29 -0.55 8.28 8.43 3i6tB1 THR 12 HA -0.16 0.19 0.99 -0.75 4.39 4.67 3i6tB1 THR 12 HB -0.23 -0.08 0.06 -0.04 4.32 4.02 3i6tB1 THR 12 HG23 -0.81 0.03 -0.07 -0.04 1.22 0.33 3i6tB1 LEU 13 H -0.27 0.22 0.20 -0.55 8.37 7.98 3i6tB1 LEU 13 HA 0.03 0.35 1.16 -0.75 4.35 5.14 3i6tB1 LEU 13 HB2 -0.07 0.00 0.05 -0.04 1.64 1.58 3i6tB1 LEU 13 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.58 3i6tB1 LEU 13 HG -0.00 -0.03 -0.26 -0.04 1.64 1.31 3i6tB1 LEU 13 HD13 -0.43 -0.01 -0.10 -0.04 0.93 0.36 3i6tB1 LEU 13 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.65 3i6tB1 TRP 14 H 0.51 0.58 0.38 -0.55 7.97 8.90 3i6tB1 TRP 14 HA 0.17 0.21 0.69 -0.75 4.62 4.93 3i6tB1 TRP 14 HB2 0.10 -0.14 0.07 -0.04 3.23 3.21 3i6tB1 TRP 14 HB3 0.10 0.10 -0.09 -0.04 3.23 3.31 3i6tB1 TRP 14 HD1 0.06 0.12 -0.14 -0.04 7.22 7.22 3i6tB1 TRP 14 HE1 0.05 0.03 -0.11 -0.04 10.20 10.12 3i6tB1 TRP 14 HE3 0.07 0.12 -0.25 -0.04 7.59 7.48 3i6tB1 TRP 14 HZ2 0.07 0.03 -0.09 -0.04 7.44 7.40 3i6tB1 TRP 14 HZ3 0.05 -0.04 -0.26 -0.04 7.13 6.85 3i6tB1 TRP 14 HH2 0.09 0.00 -0.12 -0.04 7.19 7.12 3i6tB1 HIS 15 H 0.34 0.26 0.13 -0.55 8.41 8.60 3i6tB1 HIS 15 HA 0.20 0.17 1.00 -0.75 4.63 5.25 3i6tB1 HIS 15 HB2 0.00 -0.03 0.05 -0.04 3.26 3.25 3i6tB1 HIS 15 HB3 -0.02 0.03 0.22 -0.04 3.20 3.38 3i6tB1 HIS 15 HD2 0.07 0.26 -0.01 -0.04 6.97 7.24 3i6tB1 HIS 15 HE1 -0.03 -0.04 -0.05 -0.04 7.75 7.59 3i6tB1 LEU 16 H 0.29 0.63 0.33 -0.55 8.37 9.07 3i6tB1 LEU 16 HA 0.12 0.37 0.84 -0.75 4.35 4.92 3i6tB1 LEU 16 HB2 0.07 -0.17 -0.01 -0.04 1.64 1.49 3i6tB1 LEU 16 HB3 0.08 0.11 -0.11 -0.04 1.64 1.67 3i6tB1 LEU 16 HG 0.16 -0.04 -0.22 -0.04 1.64 1.49 3i6tB1 LEU 16 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.69 3i6tB1 LEU 16 HD23 0.16 0.00 -0.33 -0.04 0.89 0.68 3i6tB1 SER 17 H 0.07 0.82 0.23 -0.55 8.46 9.03 3i6tB1 SER 17 HA 0.00 0.08 0.60 -0.75 4.49 4.42 3i6tB1 SER 17 HB2 -0.03 -0.06 -0.03 -0.04 3.95 3.79 3i6tB1 SER 17 HB3 0.01 0.11 0.11 -0.04 3.93 4.12 3i6tB1 LEU 18 H -0.11 0.74 0.19 -0.55 8.37 8.64 3i6tB1 LEU 18 HA -0.47 0.25 0.92 -0.75 4.35 4.30 3i6tB1 LEU 18 HB2 -0.23 -0.07 0.15 -0.04 1.64 1.45 3i6tB1 LEU 18 HB3 -0.42 0.12 0.06 -0.04 1.64 1.37 3i6tB1 LEU 18 HG -0.19 -0.07 -0.23 -0.04 1.64 1.10 3i6tB1 LEU 18 HD13 -0.19 -0.04 -0.10 -0.04 0.93 0.55 3i6tB1 LEU 18 HD23 -0.74 0.06 -0.12 -0.04 0.89 0.05 3i6tB1 PRO 19 HA -0.14 0.23 0.78 -0.51 4.44 4.80 3i6tB1 PRO 19 HB2 -0.07 -0.06 0.11 -0.04 2.28 2.21 3i6tB1 PRO 19 HB3 -0.06 0.10 0.17 -0.04 2.02 2.19 3i6tB1 PRO 19 HG2 0.10 0.05 0.10 -0.04 2.03 2.23 3i6tB1 PRO 19 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 3i6tB1 PRO 19 HD2 -0.23 0.07 0.28 -0.04 3.68 3.76 3i6tB1 PRO 19 HD3 -0.03 0.38 0.17 -0.04 3.65 4.13 3i6tB1 VAL 20 H -0.22 0.52 0.27 -0.55 8.24 8.26 3i6tB1 VAL 20 HA -0.40 0.14 0.98 -0.75 4.13 4.10 3i6tB1 VAL 20 HB -1.67 -0.00 0.00 -0.04 2.12 0.41 3i6tB1 VAL 20 HG13 -0.63 0.00 -0.30 -0.04 0.97 0.01 3i6tB1 VAL 20 HG23 -0.34 -0.00 -0.36 -0.04 0.95 0.20 3i6tB1 THR 21 H -0.30 0.60 0.25 -0.55 8.28 8.28 3i6tB1 THR 21 HA -0.06 0.11 0.40 -0.75 4.39 4.09 3i6tB1 THR 21 HB 0.04 -0.05 0.11 -0.04 4.32 4.37 3i6tB1 THR 21 HG23 -0.01 0.03 -0.21 -0.04 1.22 0.99 3i6tB1 ALA 22 H -0.07 0.16 -0.19 -0.55 8.40 7.75 3i6tB1 ALA 22 HA 0.07 0.14 0.86 -0.75 4.34 4.66 3i6tB1 ALA 22 HB3 0.23 0.02 -0.16 -0.04 1.41 1.46 3i6tB1 ARG 23 H 0.07 0.15 0.18 -0.55 8.46 8.31 3i6tB1 ARG 23 HA 0.07 0.29 1.00 -0.75 4.34 4.95 3i6tB1 ARG 23 HB2 0.02 0.00 0.06 -0.04 1.90 1.94 3i6tB1 ARG 23 HB3 0.02 -0.04 0.16 -0.04 1.80 1.91 3i6tB1 ARG 23 HG2 -0.03 -0.05 -0.20 -0.04 1.67 1.34 3i6tB1 ARG 23 HG3 -0.02 0.02 -0.18 -0.04 1.67 1.45 3i6tB1 ARG 23 HD2 0.00 0.00 -0.07 -0.04 3.22 3.12 3i6tB1 ARG 23 HD3 0.01 0.00 -0.02 -0.04 3.22 3.16 3i6tB1 ARG 24 H 0.01 0.60 0.25 -0.55 8.46 8.77 3i6tB1 ARG 24 HA -0.16 0.18 0.82 -0.75 4.34 4.42 3i6tB1 ARG 24 HB2 -0.05 0.01 0.10 -0.04 1.90 1.92 3i6tB1 ARG 24 HB3 -0.03 0.02 -0.08 -0.04 1.80 1.67 3i6tB1 ARG 24 HG2 -0.09 -0.01 -0.21 -0.04 1.67 1.32 3i6tB1 ARG 24 HG3 -0.02 -0.02 -0.47 -0.04 1.67 1.12 3i6tB1 ARG 24 HD2 -1.45 -0.01 -0.14 -0.04 3.22 1.57 3i6tB1 ARG 24 HD3 -0.05 -0.03 -0.13 -0.04 3.22 2.97 3i6tB1 ASP 25 H -0.58 0.73 0.28 -0.55 8.40 8.27 3i6tB1 ASP 25 HA -0.30 0.12 0.94 -0.75 4.63 4.63 3i6tB1 ASP 25 HB2 -1.50 0.09 0.03 -0.04 2.71 1.28 3i6tB1 ASP 25 HB3 -1.07 0.02 -0.06 -0.04 2.70 1.56 3i6tB1 HIS 26 H 0.00 0.28 0.15 -0.55 8.41 8.30 3i6tB1 HIS 26 HA 0.23 0.17 0.71 -0.75 4.63 4.99 3i6tB1 HIS 26 HB2 0.50 -0.05 0.06 -0.04 3.26 3.73 3i6tB1 HIS 26 HB3 0.43 -0.06 0.04 -0.04 3.20 3.57 3i6tB1 HIS 26 HD2 0.23 -0.03 -0.12 -0.04 6.97 7.01 3i6tB1 HIS 26 HE1 -0.07 0.01 -0.18 -0.04 7.75 7.46 3i6tB1 GLY 27 H 0.36 0.21 0.02 -0.55 8.43 8.47 3i6tB1 GLY 27 HA2 0.24 0.15 0.43 -0.51 4.01 4.32 3i6tB1 GLY 27 HA3 0.23 0.21 0.32 -0.51 4.01 4.26 3i6tB1 ILE 28 H 0.24 -0.14 -0.36 -0.55 8.25 7.45 3i6tB1 ILE 28 HA 0.02 0.26 0.74 -0.75 4.18 4.45 3i6tB1 ILE 28 HB -0.27 -0.07 0.07 -0.04 1.89 1.58 3i6tB1 ILE 28 HG12 -0.09 0.03 -0.04 -0.04 1.49 1.35 3i6tB1 ILE 28 HG13 -0.75 -0.04 -0.15 -0.04 1.21 0.23 3i6tB1 ILE 28 HG23 -0.10 0.08 -0.08 -0.04 0.93 0.79 3i6tB1 ILE 28 HD13 -0.52 -0.03 -0.17 -0.04 0.88 0.11 3i6tB1 GLY 29 H 0.34 0.14 -0.00 -0.55 8.43 8.35 3i6tB1 GLY 29 HA2 0.19 0.07 0.39 -0.51 4.01 4.16 3i6tB1 GLY 29 HA3 0.30 0.05 0.42 -0.51 4.01 4.28 3i6tB1 SER 30 H 0.21 0.16 0.21 -0.55 8.46 8.50 3i6tB1 SER 30 HA 0.18 0.28 0.94 -0.75 4.49 5.13 3i6tB1 SER 30 HB2 0.06 -0.00 0.05 -0.04 3.95 4.02 3i6tB1 SER 30 HB3 0.08 -0.01 0.09 -0.04 3.93 4.05 3i6tB1 VAL 31 H 0.03 0.64 0.30 -0.55 8.24 8.66 3i6tB1 VAL 31 HA -0.08 0.15 0.95 -0.75 4.13 4.39 3i6tB1 VAL 31 HB -0.45 -0.01 0.15 -0.04 2.12 1.77 3i6tB1 VAL 31 HG13 -0.53 0.01 -0.13 -0.04 0.97 0.27 3i6tB1 VAL 31 HG23 -0.82 -0.00 -0.21 -0.04 0.95 -0.12 3i6tB1 ALA 32 H -0.04 0.36 0.24 -0.55 8.40 8.42 3i6tB1 ALA 32 HA 0.01 0.31 0.79 -0.75 4.34 4.69 3i6tB1 ALA 32 HB3 0.00 -0.01 -0.05 -0.04 1.41 1.31 3i6tB1 GLY 33 H -0.05 0.22 0.05 -0.55 8.43 8.10 3i6tB1 GLY 33 HA2 -0.05 0.06 0.42 -0.51 4.01 3.93 3i6tB1 GLY 33 HA3 -0.04 0.09 0.50 -0.51 4.01 4.06 3i6tB1 ALA 34 H -0.08 0.58 0.18 -0.55 8.40 8.54 3i6tB1 ALA 34 HA -0.16 0.15 0.68 -0.75 4.34 4.25 3i6tB1 ALA 34 HB3 -0.06 0.00 -0.26 -0.04 1.41 1.05 3i6tB1 VAL 35 H -0.15 0.73 0.24 -0.55 8.24 8.51 3i6tB1 VAL 35 HA -0.07 0.15 0.94 -0.75 4.13 4.39 3i6tB1 VAL 35 HB -0.03 0.06 0.02 -0.04 2.12 2.13 3i6tB1 VAL 35 HG13 -0.12 -0.02 -0.19 -0.04 0.97 0.60 3i6tB1 VAL 35 HG23 -0.07 0.01 -0.16 -0.04 0.95 0.69 3i6tB1 GLU 36 H 0.02 0.15 0.21 -0.55 8.60 8.43 3i6tB1 GLU 36 HA 0.07 0.36 1.03 -0.75 4.29 4.99 3i6tB1 GLU 36 HB2 0.12 -0.12 0.18 -0.04 2.09 2.23 3i6tB1 GLU 36 HB3 0.25 0.03 0.07 -0.04 1.99 2.30 3i6tB1 GLU 36 HG2 0.10 0.19 0.06 -0.04 2.34 2.64 3i6tB1 GLU 36 HG3 0.06 -0.09 -0.14 -0.04 2.34 2.12 3i6tB1 VAL 37 H 0.11 0.41 0.31 -0.55 8.24 8.53 3i6tB1 VAL 37 HA 0.05 0.19 0.97 -0.75 4.13 4.59 3i6tB1 VAL 37 HB 0.01 0.05 0.12 -0.04 2.12 2.26 3i6tB1 VAL 37 HG13 -0.02 -0.04 -0.23 -0.04 0.97 0.64 3i6tB1 VAL 37 HG23 0.00 -0.03 -0.18 -0.04 0.95 0.70 3i6tB1 VAL 38 H 0.07 0.58 0.40 -0.55 8.24 8.74 3i6tB1 VAL 38 HA 0.21 0.38 1.11 -0.75 4.13 5.08 3i6tB1 VAL 38 HB 0.09 -0.13 0.12 -0.04 2.12 2.16 3i6tB1 VAL 38 HG13 0.15 0.03 -0.10 -0.04 0.97 1.01 3i6tB1 VAL 38 HG23 0.11 -0.01 -0.07 -0.04 0.95 0.94 3i6tB1 VAL 39 H 0.28 0.64 0.37 -0.55 8.24 8.99 3i6tB1 VAL 39 HA 0.11 0.22 1.10 -0.75 4.13 4.80 3i6tB1 VAL 39 HB 0.20 0.01 0.10 -0.04 2.12 2.39 3i6tB1 VAL 39 HG13 0.07 0.00 -0.15 -0.04 0.97 0.86 3i6tB1 VAL 39 HG23 -0.02 -0.03 -0.15 -0.04 0.95 0.71 3i6tB1 LEU 40 H 0.11 0.72 0.37 -0.55 8.37 9.02 3i6tB1 LEU 40 HA 0.02 0.33 0.96 -0.75 4.35 4.90 3i6tB1 LEU 40 HB2 -0.15 -0.02 -0.09 -0.04 1.64 1.34 3i6tB1 LEU 40 HB3 -0.07 -0.07 0.01 -0.04 1.64 1.47 3i6tB1 LEU 40 HG -0.29 -0.05 -0.47 -0.04 1.64 0.79 3i6tB1 LEU 40 HD13 -1.12 0.04 -0.11 -0.04 0.93 -0.29 3i6tB1 LEU 40 HD23 -0.27 0.01 -0.24 -0.04 0.89 0.35 3i6tB1 ARG 41 H 0.07 0.72 0.32 -0.55 8.46 9.01 3i6tB1 ARG 41 HA -0.29 0.28 1.02 -0.75 4.34 4.59 3i6tB1 ARG 41 HB2 0.26 -0.06 -0.02 -0.04 1.90 2.04 3i6tB1 ARG 41 HB3 0.20 -0.04 0.08 -0.04 1.80 1.99 3i6tB1 ARG 41 HG2 -0.24 0.06 -0.36 -0.04 1.67 1.09 3i6tB1 ARG 41 HG3 -1.00 -0.01 -0.04 -0.04 1.67 0.58 3i6tB1 ARG 41 HD2 -0.04 0.04 -0.10 -0.04 3.22 3.07 3i6tB1 ARG 41 HD3 0.22 -0.05 -0.09 -0.04 3.22 3.26 3i6tB1 LEU 42 H -0.25 0.65 0.30 -0.55 8.37 8.53 3i6tB1 LEU 42 HA -0.13 0.33 0.98 -0.75 4.35 4.78 3i6tB1 LEU 42 HB2 -0.14 -0.04 0.05 -0.04 1.64 1.46 3i6tB1 LEU 42 HB3 -0.09 0.03 -0.02 -0.04 1.64 1.52 3i6tB1 LEU 42 HG -0.22 -0.09 -0.22 -0.04 1.64 1.07 3i6tB1 LEU 42 HD13 -0.11 -0.00 -0.22 -0.04 0.93 0.56 3i6tB1 LEU 42 HD23 -0.18 0.02 -0.05 -0.04 0.89 0.64 3i6tB1 GLN 43 H -0.05 0.59 0.27 -0.55 8.47 8.74 3i6tB1 GLN 43 HA -0.07 0.32 0.99 -0.75 4.36 4.85 3i6tB1 GLN 43 HB2 -0.04 -0.03 -0.10 -0.04 2.15 1.94 3i6tB1 GLN 43 HB3 -0.02 -0.13 0.10 -0.04 2.02 1.92 3i6tB1 GLN 43 HG2 -0.02 0.17 -0.13 -0.04 2.40 2.38 3i6tB1 GLN 43 HG3 -0.02 0.16 -0.08 -0.04 2.39 2.40 3i6tB1 GLN 43 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 3i6tB1 GLN 43 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.65 3i6tB1 ALA 44 H -0.04 0.74 0.19 -0.55 8.40 8.75 3i6tB1 ALA 44 HA -0.02 0.26 0.91 -0.75 4.34 4.73 3i6tB1 ALA 44 HB3 -0.02 -0.03 0.09 -0.04 1.41 1.40 3i6tB1 ASP 45 H -0.01 0.34 0.29 -0.55 8.40 8.47 3i6tB1 ASP 45 HA -0.01 0.12 0.37 -0.75 4.63 4.35 3i6tB1 ASP 45 HB2 -0.01 0.07 0.10 -0.04 2.71 2.83 3i6tB1 ASP 45 HB3 -0.01 0.02 0.09 -0.04 2.70 2.77 3i6tB1 SER 46 H -0.01 0.00 -0.22 -0.55 8.46 7.69 3i6tB1 SER 46 HA -0.01 0.14 0.55 -0.75 4.49 4.42 3i6tB1 SER 46 HB2 -0.01 0.08 0.09 -0.04 3.95 4.08 3i6tB1 SER 46 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 3i6tB1 GLY 47 H -0.01 0.49 -0.40 -0.55 8.43 7.96 3i6tB1 GLY 47 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 3i6tB1 GLY 47 HA3 -0.00 0.17 0.76 -0.51 4.01 4.43 3i6tB1 ALA 48 H -0.01 -0.05 -0.18 -0.55 8.40 7.61 3i6tB1 ALA 48 HA -0.01 0.10 0.40 -0.75 4.34 4.08 3i6tB1 ALA 48 HB3 -0.02 0.01 0.04 -0.04 1.41 1.41 3i6tB1 VAL 49 H -0.01 0.19 0.24 -0.55 8.24 8.11 3i6tB1 VAL 49 HA -0.10 0.29 1.17 -0.75 4.13 4.73 3i6tB1 VAL 49 HB -0.30 0.00 0.10 -0.04 2.12 1.88 3i6tB1 VAL 49 HG13 -0.03 0.05 -0.11 -0.04 0.97 0.83 3i6tB1 VAL 49 HG23 0.08 -0.03 -0.02 -0.04 0.95 0.95 3i6tB1 GLY 50 H -0.22 0.70 0.40 -0.55 8.43 8.77 3i6tB1 GLY 50 HA2 -0.02 0.08 0.45 -0.51 4.01 4.02 3i6tB1 GLY 50 HA3 -0.08 0.07 0.44 -0.51 4.01 3.92 3i6tB1 TYR 51 H 0.14 0.19 0.23 -0.55 8.29 8.30 3i6tB1 TYR 51 HA -0.02 0.42 1.24 -0.75 4.56 5.45 3i6tB1 TYR 51 HB2 -0.05 -0.06 0.04 -0.04 3.06 2.95 3i6tB1 TYR 51 HB3 -0.05 -0.01 0.03 -0.04 2.98 2.91 3i6tB1 TYR 51 HD2 -0.06 0.00 -0.10 -0.04 7.15 6.95 3i6tB1 TYR 51 HE2 -0.08 0.04 -0.10 -0.04 6.85 6.67 3i6tB1 GLY 52 H 0.10 0.62 0.40 -0.55 8.43 9.01 3i6tB1 GLY 52 HA2 0.03 0.07 0.67 -0.51 4.01 4.27 3i6tB1 GLY 52 HA3 0.02 0.25 0.35 -0.51 4.01 4.13 3i6tB1 GLU 53 H 0.00 0.24 0.14 -0.55 8.60 8.43 3i6tB1 GLU 53 HA 0.02 0.37 1.04 -0.75 4.29 4.98 3i6tB1 GLU 53 HB2 -0.04 -0.03 -0.12 -0.04 2.09 1.85 3i6tB1 GLU 53 HB3 -0.05 -0.08 0.01 -0.04 1.99 1.83 3i6tB1 GLU 53 HG2 -0.03 0.02 -0.33 -0.04 2.34 1.96 3i6tB1 GLU 53 HG3 -0.02 0.18 -0.03 -0.04 2.34 2.42 3i6tB1 ALA 54 H 0.04 0.79 0.35 -0.55 8.40 9.04 3i6tB1 ALA 54 HA 0.02 0.16 0.71 -0.75 4.34 4.47 3i6tB1 ALA 54 HB3 0.05 -0.01 -0.12 -0.04 1.41 1.28 3i6tB1 SER 55 H 0.01 0.13 -0.07 -0.55 8.46 7.98 3i6tB1 SER 55 HA 0.02 0.32 0.94 -0.75 4.49 5.03 3i6tB1 SER 55 HB2 -0.03 -0.11 0.00 -0.04 3.95 3.77 3i6tB1 SER 55 HB3 -0.02 0.28 -0.19 -0.04 3.93 3.97 3i6tB1 PRO 56 HA 0.09 -0.01 0.37 -0.51 4.44 4.39 3i6tB1 PRO 56 HB2 0.11 -0.06 -0.26 -0.04 2.28 2.03 3i6tB1 PRO 56 HB3 0.11 0.09 -0.26 -0.04 2.02 1.92 3i6tB1 PRO 56 HG2 0.06 0.01 -0.07 -0.04 2.03 1.99 3i6tB1 PRO 56 HG3 0.07 -0.09 -0.18 -0.04 2.03 1.79 3i6tB1 PRO 56 HD2 0.07 0.26 0.19 -0.04 3.68 4.16 3i6tB1 PRO 56 HD3 0.05 0.25 -0.28 -0.04 3.65 3.63 3i6tB1 TRP 57 H 0.23 0.10 0.20 -0.55 7.97 7.96 3i6tB1 TRP 57 HA 0.08 0.21 0.82 -0.75 4.62 4.98 3i6tB1 TRP 57 HB2 0.04 0.07 0.02 -0.04 3.23 3.31 3i6tB1 TRP 57 HB3 0.03 -0.12 0.20 -0.04 3.23 3.30 3i6tB1 TRP 57 HD1 0.09 -0.08 0.10 -0.04 7.22 7.29 3i6tB1 TRP 57 HE1 0.07 0.11 -0.10 -0.04 10.20 10.24 3i6tB1 TRP 57 HE3 0.11 -0.05 -0.04 -0.04 7.59 7.58 3i6tB1 TRP 57 HZ2 0.07 0.14 -0.24 -0.04 7.44 7.36 3i6tB1 TRP 57 HZ3 0.17 0.01 -0.08 -0.04 7.13 7.19 3i6tB1 TRP 57 HH2 -0.16 0.00 -0.09 -0.04 7.19 6.89 3i6tB1 VAL 58 H 0.38 0.25 0.08 -0.55 8.24 8.40 3i6tB1 VAL 58 HA 0.11 -0.01 -0.35 -0.75 4.13 3.13 3i6tB1 VAL 58 HB 0.14 -0.06 0.09 -0.04 2.12 2.25 3i6tB1 VAL 58 HG13 0.14 0.05 0.03 -0.04 0.97 1.14 3i6tB1 VAL 58 HG23 0.06 0.01 -0.04 -0.04 0.95 0.93 3i6tB1 VAL 59 H -0.26 0.06 -0.23 -0.55 8.24 7.25 3i6tB1 VAL 59 HA -0.10 0.17 0.51 -0.75 4.13 3.95 3i6tB1 VAL 59 HB -0.25 0.09 0.12 -0.04 2.12 2.04 3i6tB1 VAL 59 HG13 -0.08 0.03 0.04 -0.04 0.97 0.92 3i6tB1 VAL 59 HG23 -1.05 -0.02 -0.20 -0.04 0.95 -0.36 3i6tB1 PHE 60 H 0.01 0.32 -0.30 -0.55 8.34 7.82 3i6tB1 PHE 60 HA -0.08 0.16 0.59 -0.75 4.62 4.54 3i6tB1 PHE 60 HB2 -0.53 -0.02 -0.12 -0.04 3.15 2.45 3i6tB1 PHE 60 HB3 0.07 -0.11 0.19 -0.04 3.06 3.16 3i6tB1 PHE 60 HD2 0.19 0.04 -0.28 -0.04 7.28 7.19 3i6tB1 PHE 60 HE2 -0.09 0.04 -0.11 -0.04 7.38 7.17 3i6tB1 PHE 60 HZ -0.04 0.01 -0.17 -0.04 7.32 7.09 3i6tB1 THR 61 H 0.27 0.25 0.28 -0.55 8.28 8.53 3i6tB1 THR 61 HA 0.52 0.25 0.60 -0.75 4.39 5.00 3i6tB1 THR 61 HB 0.22 -0.05 0.08 -0.04 4.32 4.53 3i6tB1 THR 61 HG23 -0.14 0.01 -0.10 -0.04 1.22 0.95 3i6tB1 GLY 62 H 0.14 0.22 -0.10 -0.55 8.43 8.15 3i6tB1 GLY 62 HA2 0.05 0.15 0.34 -0.51 4.01 4.05 3i6tB1 GLY 62 HA3 0.09 0.13 0.65 -0.51 4.01 4.36 3i6tB1 SER 63 H 0.07 0.19 0.14 -0.55 8.46 8.31 3i6tB1 SER 63 HA 0.10 0.12 0.50 -0.75 4.49 4.45 3i6tB1 SER 63 HB2 0.07 0.02 0.18 -0.04 3.95 4.18 3i6tB1 SER 63 HB3 0.06 0.17 0.16 -0.04 3.93 4.28 3i6tB1 VAL 64 H 0.08 0.24 0.16 -0.55 8.24 8.17 3i6tB1 VAL 64 HA 0.04 0.09 0.54 -0.75 4.13 4.04 3i6tB1 VAL 64 HB 0.04 0.11 0.11 -0.04 2.12 2.35 3i6tB1 VAL 64 HG13 0.01 0.02 -0.01 -0.04 0.97 0.95 3i6tB1 VAL 64 HG23 -0.18 0.02 -0.09 -0.04 0.95 0.66 3i6tB1 GLU 65 H 0.04 0.07 -0.16 -0.55 8.60 8.00 3i6tB1 GLU 65 HA 0.03 0.14 0.34 -0.75 4.29 4.04 3i6tB1 GLU 65 HB2 0.05 -0.05 0.07 -0.04 2.09 2.13 3i6tB1 GLU 65 HB3 0.06 0.10 0.01 -0.04 1.99 2.12 3i6tB1 GLU 65 HG2 0.04 0.10 0.02 -0.04 2.34 2.46 3i6tB1 GLU 65 HG3 0.02 0.04 -0.01 -0.04 2.34 2.34 3i6tB1 ALA 66 H 0.07 -0.00 -0.28 -0.55 8.40 7.64 3i6tB1 ALA 66 HA 0.10 0.14 0.40 -0.75 4.34 4.22 3i6tB1 ALA 66 HB3 0.08 0.04 0.09 -0.04 1.41 1.58 3i6tB1 THR 67 H 0.09 0.39 -0.24 -0.55 8.28 7.97 3i6tB1 THR 67 HA 0.10 0.04 0.38 -0.75 4.39 4.15 3i6tB1 THR 67 HB 0.08 0.12 0.09 -0.04 4.32 4.57 3i6tB1 THR 67 HG23 0.07 -0.00 -0.22 -0.04 1.22 1.03 3i6tB1 TYR 68 H 0.16 0.65 -0.08 -0.55 8.29 8.46 3i6tB1 TYR 68 HA 0.04 0.00 0.45 -0.75 4.56 4.29 3i6tB1 TYR 68 HB2 -0.10 0.04 0.10 -0.04 3.06 3.06 3i6tB1 TYR 68 HB3 -0.01 0.05 0.12 -0.04 2.98 3.10 3i6tB1 TYR 68 HD2 0.03 0.00 -0.16 -0.04 7.15 6.98 3i6tB1 TYR 68 HE2 0.06 -0.00 -0.14 -0.04 6.85 6.73 3i6tB1 ALA 69 H 0.20 0.55 -0.19 -0.55 8.40 8.42 3i6tB1 ALA 69 HA 0.11 0.01 0.39 -0.75 4.34 4.09 3i6tB1 ALA 69 HB3 0.18 0.02 0.08 -0.04 1.41 1.66 3i6tB1 ALA 70 H 0.15 0.62 -0.07 -0.55 8.40 8.55 3i6tB1 ALA 70 HA 0.31 0.05 0.45 -0.75 4.34 4.40 3i6tB1 ALA 70 HB3 0.10 0.04 0.06 -0.04 1.41 1.56 3i6tB1 LEU 71 H 0.04 0.47 -0.20 -0.55 8.37 8.14 3i6tB1 LEU 71 HA 0.15 0.01 0.45 -0.75 4.35 4.20 3i6tB1 LEU 71 HB2 -0.07 0.12 0.13 -0.04 1.64 1.78 3i6tB1 LEU 71 HB3 0.17 -0.02 -0.09 -0.04 1.64 1.65 3i6tB1 LEU 71 HG 0.07 -0.03 -0.01 -0.04 1.64 1.62 3i6tB1 LEU 71 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 3i6tB1 LEU 71 HD23 0.09 0.03 -0.09 -0.04 0.89 0.87 3i6tB1 ASP 72 H -0.14 0.68 0.04 -0.55 8.40 8.44 3i6tB1 ASP 72 HA -0.12 0.02 0.28 -0.75 4.63 4.06 3i6tB1 ASP 72 HB2 -0.53 -0.01 0.08 -0.04 2.71 2.20 3i6tB1 ASP 72 HB3 -0.10 -0.04 0.11 -0.04 2.70 2.63 3i6tB1 ARG 73 H -0.16 0.58 0.04 -0.55 8.46 8.36 3i6tB1 ARG 73 HA -0.27 0.15 0.75 -0.75 4.34 4.22 3i6tB1 ARG 73 HB2 -0.29 -0.08 0.04 -0.04 1.90 1.53 3i6tB1 ARG 73 HB3 -0.75 0.07 0.11 -0.04 1.80 1.20 3i6tB1 ARG 73 HG2 -1.22 0.05 -0.23 -0.04 1.67 0.22 3i6tB1 ARG 73 HG3 -0.39 0.00 0.03 -0.04 1.67 1.27 3i6tB1 ARG 73 HD2 -0.22 -0.04 -0.01 -0.04 3.22 2.92 3i6tB1 ARG 73 HD3 -0.48 -0.03 -0.03 -0.04 3.22 2.64 3i6tB1 TYR 74 H -0.11 0.26 0.01 -0.55 8.29 7.90 3i6tB1 TYR 74 HA -0.04 0.17 0.48 -0.75 4.56 4.42 3i6tB1 TYR 74 HB2 -0.01 0.07 0.13 -0.04 3.06 3.22 3i6tB1 TYR 74 HB3 -0.01 0.07 -0.04 -0.04 2.98 2.95 3i6tB1 TYR 74 HD2 -0.00 0.04 -0.06 -0.04 7.15 7.08 3i6tB1 TYR 74 HE2 0.01 -0.04 -0.07 -0.04 6.85 6.70 3i6tB1 LEU 75 H 0.02 0.34 0.13 -0.55 8.37 8.31 3i6tB1 LEU 75 HA 0.02 0.18 0.68 -0.75 4.35 4.47 3i6tB1 LEU 75 HB2 0.13 -0.01 0.09 -0.04 1.64 1.81 3i6tB1 LEU 75 HB3 0.11 -0.06 -0.06 -0.04 1.64 1.58 3i6tB1 LEU 75 HG 0.11 0.18 -0.13 -0.04 1.64 1.75 3i6tB1 LEU 75 HD13 0.10 -0.04 -0.23 -0.04 0.93 0.72 3i6tB1 LEU 75 HD23 0.06 0.05 -0.11 -0.04 0.89 0.84 3i6tB1 ARG 76 H -0.29 0.42 -0.07 -0.55 8.46 7.97 3i6tB1 ARG 76 HA -1.45 -0.11 0.34 -0.75 4.34 2.37 3i6tB1 ARG 76 HB2 -0.83 0.10 0.14 -0.04 1.90 1.27 3i6tB1 ARG 76 HB3 -0.41 0.17 -0.01 -0.04 1.80 1.51 3i6tB1 ARG 76 HG2 -0.44 -0.06 -0.18 -0.04 1.67 0.96 3i6tB1 ARG 76 HG3 -0.88 -0.11 0.03 -0.04 1.67 0.66 3i6tB1 ARG 76 HD2 -0.24 0.10 0.06 -0.04 3.22 3.10 3i6tB1 ARG 76 HD3 -0.20 -0.08 0.02 -0.04 3.22 2.92 3i6tB1 PRO 77 HA -0.15 0.04 0.33 -0.51 4.44 4.15 3i6tB1 PRO 77 HB2 -0.07 0.02 -0.01 -0.04 2.28 2.17 3i6tB1 PRO 77 HB3 -0.11 -0.02 0.05 -0.04 2.02 1.90 3i6tB1 PRO 77 HG2 -0.08 0.12 -0.10 -0.04 2.03 1.93 3i6tB1 PRO 77 HG3 -0.11 0.10 0.03 -0.04 2.03 2.01 3i6tB1 PRO 77 HD2 -0.19 -0.03 -0.68 -0.04 3.68 2.74 3i6tB1 PRO 77 HD3 -0.21 0.12 -0.06 -0.04 3.65 3.46 3i6tB1 LEU 78 H -0.09 0.41 -0.41 -0.55 8.37 7.73 3i6tB1 LEU 78 HA -0.03 0.10 0.67 -0.75 4.35 4.33 3i6tB1 LEU 78 HB2 -0.01 0.08 0.05 -0.04 1.64 1.72 3i6tB1 LEU 78 HB3 -0.00 -0.09 0.07 -0.04 1.64 1.58 3i6tB1 LEU 78 HG -0.01 0.09 0.01 -0.04 1.64 1.69 3i6tB1 LEU 78 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 3i6tB1 LEU 78 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 3i6tB1 VAL 79 H -0.10 0.40 -0.20 -0.55 8.24 7.78 3i6tB1 VAL 79 HA 0.01 0.12 0.82 -0.75 4.13 4.33 3i6tB1 VAL 79 HB 0.08 0.05 0.00 -0.04 2.12 2.21 3i6tB1 VAL 79 HG13 0.15 -0.05 -0.19 -0.04 0.97 0.84 3i6tB1 VAL 79 HG23 0.11 0.02 -0.20 -0.04 0.95 0.84 3i6tB1 LEU 80 H -0.12 0.55 0.17 -0.55 8.37 8.42 3i6tB1 LEU 80 HA 0.01 0.00 0.40 -0.75 4.35 4.01 3i6tB1 LEU 80 HB2 -0.12 0.00 0.07 -0.04 1.64 1.55 3i6tB1 LEU 80 HB3 -0.10 0.00 0.06 -0.04 1.64 1.56 3i6tB1 LEU 80 HG -0.03 0.06 -0.12 -0.04 1.64 1.51 3i6tB1 LEU 80 HD13 0.01 0.05 -0.26 -0.04 0.93 0.69 3i6tB1 LEU 80 HD23 -0.07 0.00 -0.05 -0.04 0.89 0.74 3i6tB1 GLY 81 H -0.01 0.59 0.33 -0.55 8.43 8.80 3i6tB1 GLY 81 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.84 3i6tB1 GLY 81 HA3 -0.02 0.13 0.48 -0.51 4.01 4.09 3i6tB1 ARG 82 H -0.01 0.47 -0.27 -0.55 8.46 8.10 3i6tB1 ARG 82 HA -0.01 0.10 0.46 -0.75 4.34 4.13 3i6tB1 ARG 82 HB2 -0.01 -0.03 -0.03 -0.04 1.90 1.79 3i6tB1 ARG 82 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 3i6tB1 ARG 82 HG2 -0.01 0.06 -0.35 -0.04 1.67 1.33 3i6tB1 ARG 82 HG3 -0.00 0.08 0.10 -0.04 1.67 1.81 3i6tB1 ARG 82 HD2 -0.01 -0.07 -0.09 -0.04 3.22 3.01 3i6tB1 ARG 82 HD3 -0.01 0.12 -0.07 -0.04 3.22 3.21 3i6tB1 ALA 83 H -0.01 0.15 0.18 -0.55 8.40 8.17 3i6tB1 ALA 83 HA -0.01 0.27 0.74 -0.75 4.34 4.58 3i6tB1 ALA 83 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 3i6tB1 VAL 84 H -0.02 0.65 0.27 -0.55 8.24 8.59 3i6tB1 VAL 84 HA -0.04 0.00 0.34 -0.75 4.13 3.68 3i6tB1 VAL 84 HB -0.03 0.00 -0.07 -0.04 2.12 1.98 3i6tB1 VAL 84 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 3i6tB1 VAL 84 HG23 -0.08 -0.01 -0.04 -0.04 0.95 0.78 3i6tB1 GLY 85 H -0.01 0.24 -0.14 -0.55 8.43 7.98 3i6tB1 GLY 85 HA2 0.01 0.10 0.42 -0.51 4.01 4.03 3i6tB1 GLY 85 HA3 0.00 0.09 0.29 -0.51 4.01 3.89 3i6tB1 ASP 86 H 0.00 0.47 -0.69 -0.55 8.40 7.63 3i6tB1 ASP 86 HA 0.02 0.13 0.60 -0.75 4.63 4.62 3i6tB1 ASP 86 HB2 0.00 0.26 0.13 -0.04 2.71 3.07 3i6tB1 ASP 86 HB3 0.01 -0.09 0.20 -0.04 2.70 2.77 3i6tB1 HIS 87 H 0.08 0.35 -0.67 -0.55 8.41 7.62 3i6tB1 HIS 87 HA -0.07 0.02 0.27 -0.75 4.63 4.09 3i6tB1 HIS 87 HB2 -0.13 0.23 0.11 -0.04 3.26 3.44 3i6tB1 HIS 87 HB3 -0.12 -0.01 0.09 -0.04 3.20 3.12 3i6tB1 HIS 87 HD2 -0.12 -0.07 -0.14 -0.04 6.97 6.60 3i6tB1 HIS 87 HE1 -1.81 -0.01 -0.05 -0.04 7.75 5.83 3i6tB1 ALA 88 H 0.01 0.19 -0.15 -0.55 8.40 7.91 3i6tB1 ALA 88 HA -0.01 0.03 0.37 -0.75 4.34 3.98 3i6tB1 ALA 88 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 3i6tB1 ALA 89 H 0.02 0.14 -0.14 -0.55 8.40 7.88 3i6tB1 ALA 89 HA 0.02 0.04 0.62 -0.75 4.34 4.26 3i6tB1 ALA 89 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3i6tB1 ILE 90 H 0.03 0.60 -0.08 -0.55 8.25 8.26 3i6tB1 ILE 90 HA 0.02 0.09 0.39 -0.75 4.18 3.93 3i6tB1 ILE 90 HB 0.02 0.07 0.06 -0.04 1.89 2.00 3i6tB1 ILE 90 HG12 0.00 0.10 0.01 -0.04 1.49 1.56 3i6tB1 ILE 90 HG13 0.01 0.08 -0.07 -0.04 1.21 1.19 3i6tB1 ILE 90 HG23 0.01 0.00 -0.15 -0.04 0.93 0.75 3i6tB1 ILE 90 HD13 -0.03 -0.01 -0.18 -0.04 0.88 0.62 3i6tB1 MET 91 H 0.07 0.45 -0.26 -0.55 8.47 8.18 3i6tB1 MET 91 HA 0.06 0.01 0.44 -0.75 4.52 4.27 3i6tB1 MET 91 HB2 0.09 0.12 0.15 -0.04 2.15 2.47 3i6tB1 MET 91 HB3 0.08 -0.03 0.03 -0.04 2.03 2.07 3i6tB1 MET 91 HG2 0.15 0.08 -0.01 -0.04 2.63 2.81 3i6tB1 MET 91 HG3 0.20 -0.09 0.01 -0.04 2.56 2.64 3i6tB1 MET 91 HE3 0.09 -0.00 0.07 -0.04 2.10 2.22 3i6tB1 GLU 92 H 0.04 0.48 -0.02 -0.55 8.60 8.55 3i6tB1 GLU 92 HA 0.03 0.00 0.55 -0.75 4.29 4.12 3i6tB1 GLU 92 HB2 0.02 0.12 0.21 -0.04 2.09 2.40 3i6tB1 GLU 92 HB3 0.02 -0.02 0.02 -0.04 1.99 1.96 3i6tB1 GLU 92 HG2 0.02 0.10 0.11 -0.04 2.34 2.53 3i6tB1 GLU 92 HG3 0.02 -0.03 0.02 -0.04 2.34 2.30 3i6tB1 ASP 93 H 0.02 0.59 -0.15 -0.55 8.40 8.31 3i6tB1 ASP 93 HA 0.01 -0.00 0.40 -0.75 4.63 4.28 3i6tB1 ASP 93 HB2 0.02 0.17 0.18 -0.04 2.71 3.03 3i6tB1 ASP 93 HB3 0.01 -0.02 0.02 -0.04 2.70 2.67 3i6tB1 ALA 94 H 0.03 0.44 -0.18 -0.55 8.40 8.15 3i6tB1 ALA 94 HA 0.04 0.02 0.33 -0.75 4.34 3.97 3i6tB1 ALA 94 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 3i6tB1 ARG 95 H 0.03 0.58 -0.07 -0.55 8.46 8.45 3i6tB1 ARG 95 HA 0.02 0.03 0.45 -0.75 4.34 4.10 3i6tB1 ARG 95 HB2 0.02 0.12 0.17 -0.04 1.90 2.17 3i6tB1 ARG 95 HB3 0.02 -0.07 0.03 -0.04 1.80 1.74 3i6tB1 ARG 95 HG2 0.05 -0.05 0.05 -0.04 1.67 1.67 3i6tB1 ARG 95 HG3 0.05 0.11 0.10 -0.04 1.67 1.88 3i6tB1 ARG 95 HD2 0.04 -0.05 0.01 -0.04 3.22 3.19 3i6tB1 ARG 95 HD3 0.06 -0.04 0.01 -0.04 3.22 3.20 3i6tB1 ALA 96 H 0.01 0.42 -0.27 -0.55 8.40 8.01 3i6tB1 ALA 96 HA -0.01 -0.00 0.44 -0.75 4.34 4.01 3i6tB1 ALA 96 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.44 3i6tB1 ALA 97 H 0.00 0.37 -0.35 -0.55 8.40 7.87 3i6tB1 ALA 97 HA -0.01 0.02 0.28 -0.75 4.34 3.88 3i6tB1 ALA 97 HB3 0.04 0.00 0.01 -0.04 1.41 1.42 3i6tB1 VAL 98 H -0.03 0.42 -0.17 -0.55 8.24 7.91 3i6tB1 VAL 98 HA -0.17 0.03 0.68 -0.75 4.13 3.93 3i6tB1 VAL 98 HB -0.17 0.07 -0.15 -0.04 2.12 1.83 3i6tB1 VAL 98 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 3i6tB1 VAL 98 HG23 -0.11 0.00 -0.07 -0.04 0.95 0.73 3i6tB1 ALA 99 H -0.15 0.08 0.09 -0.55 8.40 7.88 3i6tB1 ALA 99 HA -0.21 0.13 0.63 -0.75 4.34 4.14 3i6tB1 ALA 99 HB3 -0.36 -0.01 0.07 -0.04 1.41 1.07 3i6tB1 HIS 100 H -0.27 0.12 0.15 -0.55 8.41 7.87 3i6tB1 HIS 100 HA 0.02 0.02 0.30 -0.75 4.63 4.20 3i6tB1 HIS 100 HB2 0.01 0.15 0.13 -0.04 3.26 3.52 3i6tB1 HIS 100 HB3 0.03 -0.06 0.23 -0.04 3.20 3.36 3i6tB1 HIS 100 HD2 -0.08 0.02 0.05 -0.04 6.97 6.91 3i6tB1 HIS 100 HE1 -0.03 0.03 -0.03 -0.04 7.75 7.67 3i6tB1 CYS 101 H 0.20 0.15 0.18 -0.55 8.50 8.48 3i6tB1 CYS 101 HA 0.12 -0.11 0.32 -0.75 4.58 4.16 3i6tB1 CYS 101 HB2 0.08 0.33 -0.27 -0.04 2.97 3.07 3i6tB1 CYS 101 HB3 0.09 -0.17 0.09 -0.04 2.97 2.94 3i6tB1 THR 102 H 0.18 0.15 -0.14 -0.55 8.28 7.93 3i6tB1 THR 102 HA 0.12 0.18 0.40 -0.75 4.39 4.33 3i6tB1 THR 102 HB 0.18 -0.06 -0.23 -0.04 4.32 4.17 3i6tB1 THR 102 HG23 0.23 0.02 -0.07 -0.04 1.22 1.35 3i6tB1 GLU 103 H 0.12 0.02 -0.28 -0.55 8.60 7.92 3i6tB1 GLU 103 HA 0.06 0.07 0.44 -0.75 4.29 4.11 3i6tB1 GLU 103 HB2 0.07 0.01 -0.12 -0.04 2.09 2.01 3i6tB1 GLU 103 HB3 0.05 -0.21 -0.08 -0.04 1.99 1.71 3i6tB1 GLU 103 HG2 0.06 -0.02 -0.28 -0.04 2.34 2.05 3i6tB1 GLU 103 HG3 0.07 0.20 -0.05 -0.04 2.34 2.52 3i6tB1 ALA 104 H 0.08 0.08 -0.20 -0.55 8.40 7.81 3i6tB1 ALA 104 HA 0.06 0.01 0.44 -0.75 4.34 4.09 3i6tB1 ALA 104 HB3 0.08 0.08 0.06 -0.04 1.41 1.58 3i6tB1 LYS 105 H 0.08 0.49 -0.24 -0.55 8.42 8.20 3i6tB1 LYS 105 HA 0.07 0.04 0.33 -0.75 4.32 4.01 3i6tB1 LYS 105 HB2 0.08 -0.02 0.15 -0.04 1.87 2.05 3i6tB1 LYS 105 HB3 0.08 0.10 0.06 -0.04 1.79 1.98 3i6tB1 LYS 105 HG2 0.06 -0.02 -0.12 -0.04 1.46 1.33 3i6tB1 LYS 105 HG3 0.07 -0.05 -0.06 -0.04 1.46 1.38 3i6tB1 LYS 105 HD2 0.08 -0.06 -0.19 -0.04 1.69 1.48 3i6tB1 LYS 105 HD3 0.06 -0.06 -0.04 -0.04 1.68 1.60 3i6tB1 LYS 105 HE2 0.03 0.07 -0.10 -0.04 2.99 2.95 3i6tB1 LYS 105 HE3 0.04 -0.06 -0.11 -0.04 2.99 2.81 3i6tB1 ALA 106 H 0.07 0.51 -0.29 -0.55 8.40 8.14 3i6tB1 ALA 106 HA 0.08 -0.01 0.07 -0.75 4.34 3.72 3i6tB1 ALA 106 HB3 0.05 0.05 -0.04 -0.04 1.41 1.42 3i6tB1 ALA 107 H 0.04 0.49 -0.31 -0.55 8.40 8.07 3i6tB1 ALA 107 HA 0.02 -0.10 0.27 -0.75 4.34 3.78 3i6tB1 ALA 107 HB3 0.02 0.04 -0.31 -0.04 1.41 1.12 3i6tB1 LEU 108 H 0.03 0.53 -0.30 -0.55 8.37 8.08 3i6tB1 LEU 108 HA -0.05 -0.00 0.28 -0.75 4.35 3.82 3i6tB1 LEU 108 HB2 0.04 0.00 -0.01 -0.04 1.64 1.64 3i6tB1 LEU 108 HB3 0.04 0.18 0.12 -0.04 1.64 1.94 3i6tB1 LEU 108 HG -0.00 -0.01 -0.29 -0.04 1.64 1.29 3i6tB1 LEU 108 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 3i6tB1 LEU 108 HD23 0.08 0.02 -0.11 -0.04 0.89 0.83 3i6tB1 ASP 109 H 0.06 0.72 -0.05 -0.55 8.40 8.58 3i6tB1 ASP 109 HA 0.06 0.05 0.48 -0.75 4.63 4.47 3i6tB1 ASP 109 HB2 0.14 0.31 0.20 -0.04 2.71 3.32 3i6tB1 ASP 109 HB3 0.17 -0.09 0.12 -0.04 2.70 2.86 3i6tB1 THR 110 H 0.08 0.66 -0.23 -0.55 8.28 8.24 3i6tB1 THR 110 HA 0.17 -0.00 0.50 -0.75 4.39 4.30 3i6tB1 THR 110 HB 0.04 0.04 0.24 -0.04 4.32 4.59 3i6tB1 THR 110 HG23 0.03 0.03 0.05 -0.04 1.22 1.29 3i6tB1 ALA 111 H -0.00 0.59 -0.20 -0.55 8.40 8.24 3i6tB1 ALA 111 HA -0.02 0.01 0.09 -0.75 4.34 3.67 3i6tB1 ALA 111 HB3 -0.10 0.02 -0.14 -0.04 1.41 1.15 3i6tB1 LEU 112 H -0.13 0.58 -0.23 -0.55 8.37 8.05 3i6tB1 LEU 112 HA -0.21 0.01 0.46 -0.75 4.35 3.85 3i6tB1 LEU 112 HB2 -0.74 0.09 0.14 -0.04 1.64 1.09 3i6tB1 LEU 112 HB3 -1.10 -0.03 -0.01 -0.04 1.64 0.46 3i6tB1 LEU 112 HG -0.22 0.06 -0.01 -0.04 1.64 1.42 3i6tB1 LEU 112 HD13 -0.33 -0.01 -0.09 -0.04 0.93 0.46 3i6tB1 LEU 112 HD23 -0.20 -0.00 -0.04 -0.04 0.89 0.60 3i6tB1 TYR 113 H 0.05 0.60 -0.06 -0.55 8.29 8.32 3i6tB1 TYR 113 HA 0.12 0.07 0.57 -0.75 4.56 4.56 3i6tB1 TYR 113 HB2 0.06 0.08 0.21 -0.04 3.06 3.36 3i6tB1 TYR 113 HB3 0.02 -0.03 -0.02 -0.04 2.98 2.90 3i6tB1 TYR 113 HD2 0.11 0.03 0.01 -0.04 7.15 7.26 3i6tB1 TYR 113 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 3i6tB1 ASP 114 H 0.07 0.63 -0.11 -0.55 8.40 8.44 3i6tB1 ASP 114 HA -0.02 -0.05 0.41 -0.75 4.63 4.21 3i6tB1 ASP 114 HB2 0.02 0.17 0.23 -0.04 2.71 3.09 3i6tB1 ASP 114 HB3 0.01 -0.02 0.27 -0.04 2.70 2.92 3i6tB1 LEU 115 H -0.03 0.63 -0.09 -0.55 8.37 8.33 3i6tB1 LEU 115 HA -0.04 0.11 0.33 -0.75 4.35 4.00 3i6tB1 LEU 115 HB2 -0.08 -0.04 0.02 -0.04 1.64 1.49 3i6tB1 LEU 115 HB3 -0.08 0.09 0.12 -0.04 1.64 1.73 3i6tB1 LEU 115 HG -0.05 0.01 -0.34 -0.04 1.64 1.22 3i6tB1 LEU 115 HD13 -0.05 -0.03 -0.32 -0.04 0.93 0.49 3i6tB1 LEU 115 HD23 -0.07 -0.02 -0.25 -0.04 0.89 0.51 3i6tB1 ARG 116 H -0.03 0.70 -0.08 -0.55 8.46 8.50 3i6tB1 ARG 116 HA -0.01 -0.01 0.42 -0.75 4.34 3.98 3i6tB1 ARG 116 HB2 0.04 0.08 0.12 -0.04 1.90 2.10 3i6tB1 ARG 116 HB3 0.02 -0.02 0.04 -0.04 1.80 1.79 3i6tB1 ARG 116 HG2 -0.03 -0.13 -0.05 -0.04 1.67 1.42 3i6tB1 ARG 116 HG3 -0.06 0.23 0.08 -0.04 1.67 1.89 3i6tB1 ARG 116 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 3i6tB1 ARG 116 HD3 0.01 0.22 -0.12 -0.04 3.22 3.28 3i6tB1 ALA 117 H 0.01 0.57 -0.21 -0.55 8.40 8.23 3i6tB1 ALA 117 HA -0.03 0.03 0.27 -0.75 4.34 3.86 3i6tB1 ALA 117 HB3 -0.07 0.07 0.01 -0.04 1.41 1.39 3i6tB1 ARG 118 H -0.03 0.56 -0.10 -0.55 8.46 8.35 3i6tB1 ARG 118 HA -0.03 -0.01 0.52 -0.75 4.34 4.06 3i6tB1 ARG 118 HB2 -0.02 0.14 0.23 -0.04 1.90 2.21 3i6tB1 ARG 118 HB3 -0.01 -0.06 0.07 -0.04 1.80 1.75 3i6tB1 ARG 118 HG2 -0.02 -0.04 -0.13 -0.04 1.67 1.44 3i6tB1 ARG 118 HG3 -0.02 0.04 0.14 -0.04 1.67 1.79 3i6tB1 ARG 118 HD2 0.03 0.27 0.13 -0.04 3.22 3.60 3i6tB1 ARG 118 HD3 0.03 -0.03 0.03 -0.04 3.22 3.21 3i6tB1 ILE 119 H -0.02 0.53 -0.10 -0.55 8.25 8.11 3i6tB1 ILE 119 HA -0.01 -0.00 0.46 -0.75 4.18 3.87 3i6tB1 ILE 119 HB -0.01 0.11 0.16 -0.04 1.89 2.10 3i6tB1 ILE 119 HG12 -0.02 -0.10 0.03 -0.04 1.49 1.36 3i6tB1 ILE 119 HG13 -0.02 0.15 0.06 -0.04 1.21 1.36 3i6tB1 ILE 119 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 3i6tB1 ILE 119 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.67 3i6tB1 ALA 120 H -0.02 0.46 -0.18 -0.55 8.40 8.11 3i6tB1 ALA 120 HA -0.01 0.04 0.45 -0.75 4.34 4.06 3i6tB1 ALA 120 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 3i6tB1 GLY 121 H -0.03 0.20 -0.39 -0.55 8.43 7.66 3i6tB1 GLY 121 HA2 -0.04 -0.02 0.31 -0.51 4.01 3.75 3i6tB1 GLY 121 HA3 -0.03 0.06 0.59 -0.51 4.01 4.12 3i6tB1 VAL 122 H -0.08 0.60 0.16 -0.55 8.24 8.38 3i6tB1 VAL 122 HA -0.16 0.25 0.83 -0.75 4.13 4.30 3i6tB1 VAL 122 HB -0.24 0.01 0.03 -0.04 2.12 1.88 3i6tB1 VAL 122 HG13 -0.07 0.03 -0.28 -0.04 0.97 0.61 3i6tB1 VAL 122 HG23 -0.10 0.01 -0.18 -0.04 0.95 0.63 3i6tB1 PRO 123 HA -0.27 0.28 0.56 -0.51 4.44 4.50 3i6tB1 PRO 123 HB2 -1.44 -0.22 -0.09 -0.04 2.28 0.49 3i6tB1 PRO 123 HB3 -0.31 0.24 -0.10 -0.04 2.02 1.80 3i6tB1 PRO 123 HG2 -2.28 -0.07 0.01 -0.04 2.03 -0.36 3i6tB1 PRO 123 HG3 -0.50 0.18 -0.08 -0.04 2.03 1.59 3i6tB1 PRO 123 HD2 -0.54 0.05 0.16 -0.04 3.68 3.31 3i6tB1 PRO 123 HD3 -0.29 0.27 -0.02 -0.04 3.65 3.57 3i6tB1 VAL 124 H -0.51 0.57 0.09 -0.55 8.24 7.84 3i6tB1 VAL 124 HA -0.14 0.06 0.28 -0.75 4.13 3.57 3i6tB1 VAL 124 HB -0.77 0.06 -0.00 -0.04 2.12 1.37 3i6tB1 VAL 124 HG13 -0.12 -0.00 -0.18 -0.04 0.97 0.62 3i6tB1 VAL 124 HG23 -0.15 -0.01 -0.26 -0.04 0.95 0.48 3i6tB1 TRP 125 H 0.10 0.17 -0.29 -0.55 7.97 7.41 3i6tB1 TRP 125 HA 0.04 0.09 0.21 -0.75 4.62 4.21 3i6tB1 TRP 125 HB2 0.05 0.12 -0.16 -0.04 3.23 3.20 3i6tB1 TRP 125 HB3 0.12 0.07 0.05 -0.04 3.23 3.42 3i6tB1 TRP 125 HD1 -0.18 -0.05 -0.02 -0.04 7.22 6.93 3i6tB1 TRP 125 HE1 0.00 0.48 0.07 -0.04 10.20 10.72 3i6tB1 TRP 125 HE3 0.04 -0.08 -0.74 -0.04 7.59 6.77 3i6tB1 TRP 125 HZ2 0.02 0.02 0.02 -0.04 7.44 7.47 3i6tB1 TRP 125 HZ3 0.02 -0.03 -0.03 -0.04 7.13 7.06 3i6tB1 TRP 125 HH2 0.02 0.01 -0.01 -0.04 7.19 7.18 3i6tB1 ALA 126 H -0.58 0.30 -0.46 -0.55 8.40 7.11 3i6tB1 ALA 126 HA 0.23 -0.00 0.57 -0.75 4.34 4.38 3i6tB1 ALA 126 HB3 -0.31 0.05 0.03 -0.04 1.41 1.13 3i6tB1 LEU 127 H -0.01 0.52 -0.32 -0.55 8.37 8.00 3i6tB1 LEU 127 HA 0.07 0.18 0.85 -0.75 4.35 4.69 3i6tB1 LEU 127 HB2 0.15 0.08 0.08 -0.04 1.64 1.90 3i6tB1 LEU 127 HB3 0.28 -0.08 0.14 -0.04 1.64 1.94 3i6tB1 LEU 127 HG 0.01 0.05 -0.12 -0.04 1.64 1.54 3i6tB1 LEU 127 HD13 0.14 -0.02 -0.07 -0.04 0.93 0.94 3i6tB1 LEU 127 HD23 0.04 0.02 -0.12 -0.04 0.89 0.80 3i6tB1 LEU 128 H 0.10 0.38 -0.35 -0.55 8.37 7.95 3i6tB1 LEU 128 HA 0.02 0.12 0.82 -0.75 4.35 4.55 3i6tB1 LEU 128 HB2 0.08 0.16 0.07 -0.04 1.64 1.91 3i6tB1 LEU 128 HB3 -0.01 0.00 0.15 -0.04 1.64 1.74 3i6tB1 LEU 128 HG -0.23 0.09 -0.22 -0.04 1.64 1.24 3i6tB1 LEU 128 HD13 -0.07 -0.01 -0.23 -0.04 0.93 0.58 3i6tB1 LEU 128 HD23 -0.58 -0.01 -0.15 -0.04 0.89 0.11 3i6tB1 GLY 129 H 0.10 0.07 -0.18 -0.55 8.43 7.88 3i6tB1 GLY 129 HA2 0.07 -0.06 0.26 -0.51 4.01 3.77 3i6tB1 GLY 129 HA3 0.07 0.24 0.83 -0.51 4.01 4.64 3i6tB1 GLY 130 H 0.23 0.11 0.12 -0.55 8.43 8.34 3i6tB1 GLY 130 HA2 0.52 -0.07 0.24 -0.51 4.01 4.19 3i6tB1 GLY 130 HA3 0.18 0.12 0.71 -0.51 4.01 4.51 3i6tB1 ARG 131 H -0.09 0.11 0.10 -0.55 8.46 8.03 3i6tB1 ARG 131 HA -0.34 0.23 0.43 -0.75 4.34 3.90 3i6tB1 ARG 131 HB2 -1.88 -0.09 -0.05 -0.04 1.90 -0.17 3i6tB1 ARG 131 HB3 -0.59 -0.02 -0.00 -0.04 1.80 1.15 3i6tB1 ARG 131 HG2 -0.52 -0.10 -0.19 -0.04 1.67 0.81 3i6tB1 ARG 131 HG3 -1.00 0.07 -0.01 -0.04 1.67 0.69 3i6tB1 ARG 131 HD2 -0.67 0.05 -0.14 -0.04 3.22 2.42 3i6tB1 ARG 131 HD3 -1.96 -0.04 -0.08 -0.04 3.22 1.10 3i6tB1 CYS 132 H -0.17 0.83 0.39 -0.55 8.50 9.00 3i6tB1 CYS 132 HA -0.10 0.16 0.87 -0.75 4.58 4.76 3i6tB1 CYS 132 HB2 -0.05 -0.06 0.14 -0.04 2.97 2.96 3i6tB1 CYS 132 HB3 -0.05 0.02 -0.04 -0.04 2.97 2.86 3i6tB1 ARG 133 H -0.23 0.33 0.25 -0.55 8.46 8.25 3i6tB1 ARG 133 HA -0.11 0.08 0.63 -0.75 4.34 4.18 3i6tB1 ARG 133 HB2 -0.06 -0.02 0.12 -0.04 1.90 1.91 3i6tB1 ARG 133 HB3 -0.06 0.13 -0.07 -0.04 1.80 1.76 3i6tB1 ARG 133 HG2 -0.08 0.05 -0.05 -0.04 1.67 1.54 3i6tB1 ARG 133 HG3 -0.08 -0.11 -0.22 -0.04 1.67 1.21 3i6tB1 ARG 133 HD2 -0.02 -0.06 -0.19 -0.04 3.22 2.91 3i6tB1 ARG 133 HD3 -0.01 0.13 -0.01 -0.04 3.22 3.29 3i6tB1 ASP 134 H -0.11 0.14 0.16 -0.55 8.40 8.05 3i6tB1 ASP 134 HA -0.19 0.24 0.98 -0.75 4.63 4.91 3i6tB1 ASP 134 HB2 -0.09 0.06 0.15 -0.04 2.71 2.80 3i6tB1 ASP 134 HB3 -0.15 0.00 -0.03 -0.04 2.70 2.47 3i6tB1 ARG 135 H -0.05 0.22 0.11 -0.55 8.46 8.19 3i6tB1 ARG 135 HA 0.01 0.32 0.94 -0.75 4.34 4.85 3i6tB1 ARG 135 HB2 0.00 -0.03 -0.03 -0.04 1.90 1.81 3i6tB1 ARG 135 HB3 0.08 0.03 -0.07 -0.04 1.80 1.80 3i6tB1 ARG 135 HG2 -0.06 0.05 -0.09 -0.04 1.67 1.53 3i6tB1 ARG 135 HG3 -0.06 -0.11 -0.38 -0.04 1.67 1.08 3i6tB1 ARG 135 HD2 -0.12 -0.03 -0.08 -0.04 3.22 2.95 3i6tB1 ARG 135 HD3 -0.16 -0.00 -0.07 -0.04 3.22 2.95 3i6tB1 ILE 136 H 0.09 0.52 0.22 -0.55 8.25 8.53 3i6tB1 ILE 136 HA 0.04 0.27 0.91 -0.75 4.18 4.64 3i6tB1 ILE 136 HB 0.06 -0.14 0.07 -0.04 1.89 1.83 3i6tB1 ILE 136 HG12 0.02 0.14 -0.28 -0.04 1.49 1.33 3i6tB1 ILE 136 HG13 0.03 -0.08 -0.48 -0.04 1.21 0.64 3i6tB1 ILE 136 HG23 -0.04 0.04 -0.13 -0.04 0.93 0.77 3i6tB1 ILE 136 HD13 0.13 0.00 -0.09 -0.04 0.88 0.88 3i6tB1 PRO 137 HA -0.72 0.18 0.57 -0.51 4.44 3.96 3i6tB1 PRO 137 HB2 -0.11 -0.05 0.05 -0.04 2.28 2.13 3i6tB1 PRO 137 HB3 -0.27 0.10 0.10 -0.04 2.02 1.92 3i6tB1 PRO 137 HG2 -0.03 0.09 0.06 -0.04 2.03 2.11 3i6tB1 PRO 137 HG3 -0.03 0.07 0.07 -0.04 2.03 2.09 3i6tB1 PRO 137 HD2 -0.02 0.02 0.19 -0.04 3.68 3.83 3i6tB1 PRO 137 HD3 0.05 0.22 0.18 -0.04 3.65 4.06 3i6tB1 LEU 138 H -0.21 0.67 0.43 -0.55 8.37 8.70 3i6tB1 LEU 138 HA -0.05 0.11 0.80 -0.75 4.35 4.46 3i6tB1 LEU 138 HB2 0.04 -0.06 -0.16 -0.04 1.64 1.43 3i6tB1 LEU 138 HB3 0.02 0.06 -0.08 -0.04 1.64 1.60 3i6tB1 LEU 138 HG 0.10 0.04 -0.50 -0.04 1.64 1.24 3i6tB1 LEU 138 HD13 0.12 -0.02 -0.37 -0.04 0.93 0.62 3i6tB1 LEU 138 HD23 0.25 -0.02 -0.24 -0.04 0.89 0.83 3i6tB1 SER 139 H -0.01 0.58 0.37 -0.55 8.46 8.86 3i6tB1 SER 139 HA -0.03 0.34 0.80 -0.75 4.49 4.85 3i6tB1 SER 139 HB2 0.06 0.09 -0.17 -0.04 3.95 3.88 3i6tB1 SER 139 HB3 0.09 -0.09 -0.11 -0.04 3.93 3.78 3i6tB1 CYS 140 H -0.11 0.59 0.21 -0.55 8.50 8.63 3i6tB1 CYS 140 HA -0.64 0.03 0.79 -0.75 4.58 4.00 3i6tB1 CYS 140 HB2 -0.27 0.03 -0.06 -0.04 2.97 2.63 3i6tB1 CYS 140 HB3 -0.29 0.05 0.03 -0.04 2.97 2.72 3i6tB1 SER 141 H -1.49 0.07 0.05 -0.55 8.46 6.54 3i6tB1 SER 141 HA -0.22 0.25 0.81 -0.75 4.49 4.59 3i6tB1 SER 141 HB2 -0.20 -0.06 0.01 -0.04 3.95 3.66 3i6tB1 SER 141 HB3 -0.05 0.03 -0.03 -0.04 3.93 3.83 3i6tB1 ILE 142 H -0.11 0.63 0.27 -0.55 8.25 8.49 3i6tB1 ILE 142 HA -0.11 0.09 0.79 -0.75 4.18 4.20 3i6tB1 ILE 142 HB -0.10 -0.01 0.13 -0.04 1.89 1.87 3i6tB1 ILE 142 HG12 -0.20 0.05 -0.27 -0.04 1.49 1.04 3i6tB1 ILE 142 HG13 -0.21 0.04 -0.11 -0.04 1.21 0.89 3i6tB1 ILE 142 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 3i6tB1 ILE 142 HD13 -0.23 0.06 -0.15 -0.04 0.88 0.52 3i6tB1 ALA 143 H -0.02 0.13 0.11 -0.55 8.40 8.07 3i6tB1 ALA 143 HA 0.10 0.27 0.93 -0.75 4.34 4.90 3i6tB1 ALA 143 HB3 -0.17 0.04 -0.04 -0.04 1.41 1.21 3i6tB1 ASP 144 H 0.09 0.04 0.09 -0.55 8.40 8.07 3i6tB1 ASP 144 HA -0.00 0.30 0.64 -0.75 4.63 4.82 3i6tB1 ASP 144 HB2 0.05 -0.02 0.12 -0.04 2.71 2.82 3i6tB1 ASP 144 HB3 0.13 0.03 -0.04 -0.04 2.70 2.78 3i6tB1 PRO 145 HA 0.35 0.10 0.47 -0.51 4.44 4.85 3i6tB1 PRO 145 HB2 0.04 0.03 -0.04 -0.04 2.28 2.28 3i6tB1 PRO 145 HB3 0.14 0.04 0.06 -0.04 2.02 2.22 3i6tB1 PRO 145 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 3i6tB1 PRO 145 HG3 -0.02 0.05 0.01 -0.04 2.03 2.02 3i6tB1 PRO 145 HD2 0.00 0.16 0.23 -0.04 3.68 4.03 3i6tB1 PRO 145 HD3 -0.15 0.18 0.15 -0.04 3.65 3.79 3i6tB1 ASP 146 H 0.12 0.14 -0.24 -0.55 8.40 7.88 3i6tB1 ASP 146 HA 0.16 0.15 0.77 -0.75 4.63 4.95 3i6tB1 ASP 146 HB2 0.07 0.09 0.07 -0.04 2.71 2.89 3i6tB1 ASP 146 HB3 0.07 -0.00 0.20 -0.04 2.70 2.92 3i6tB1 PHE 147 H 0.40 0.29 0.04 -0.55 8.34 8.51 3i6tB1 PHE 147 HA 0.06 0.09 0.33 -0.75 4.62 4.34 3i6tB1 PHE 147 HB2 0.05 0.09 0.06 -0.04 3.15 3.31 3i6tB1 PHE 147 HB3 0.05 0.01 0.03 -0.04 3.06 3.11 3i6tB1 PHE 147 HD2 -0.09 -0.01 -0.03 -0.04 7.28 7.11 3i6tB1 PHE 147 HE2 -0.14 0.05 -0.05 -0.04 7.38 7.19 3i6tB1 PHE 147 HZ -0.14 0.09 -0.02 -0.04 7.32 7.21 3i6tB1 ASP 148 H 0.09 0.10 -0.22 -0.55 8.40 7.82 3i6tB1 ASP 148 HA -0.17 0.13 0.57 -0.75 4.63 4.40 3i6tB1 ASP 148 HB2 0.01 -0.04 0.05 -0.04 2.71 2.70 3i6tB1 ASP 148 HB3 -0.02 0.08 0.01 -0.04 2.70 2.72 3i6tB1 LYS 149 H 0.01 0.20 -0.23 -0.55 8.42 7.84 3i6tB1 LYS 149 HA -0.03 0.10 0.47 -0.75 4.32 4.11 3i6tB1 LYS 149 HB2 0.03 0.13 0.17 -0.04 1.87 2.16 3i6tB1 LYS 149 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 3i6tB1 LYS 149 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 3i6tB1 LYS 149 HG3 0.03 -0.09 0.07 -0.04 1.46 1.43 3i6tB1 LYS 149 HD2 0.04 -0.05 0.10 -0.04 1.69 1.74 3i6tB1 LYS 149 HD3 0.03 0.06 0.08 -0.04 1.68 1.80 3i6tB1 LYS 149 HE2 0.02 0.05 0.04 -0.04 2.99 3.05 3i6tB1 LYS 149 HE3 0.03 -0.05 0.05 -0.04 2.99 2.98 3i6tB1 ASP 150 H -0.07 0.19 -0.21 -0.55 8.40 7.76 3i6tB1 ASP 150 HA -0.12 0.06 0.55 -0.75 4.63 4.38 3i6tB1 ASP 150 HB2 0.02 0.06 0.13 -0.04 2.71 2.89 3i6tB1 ASP 150 HB3 -0.09 0.06 0.02 -0.04 2.70 2.64 3i6tB1 LEU 151 H -0.45 0.51 -0.11 -0.55 8.37 7.77 3i6tB1 LEU 151 HA -0.38 0.05 0.49 -0.75 4.35 3.75 3i6tB1 LEU 151 HB2 -0.29 0.05 0.20 -0.04 1.64 1.56 3i6tB1 LEU 151 HB3 -0.16 0.01 0.04 -0.04 1.64 1.48 3i6tB1 LEU 151 HG -1.36 0.07 0.03 -0.04 1.64 0.34 3i6tB1 LEU 151 HD13 -0.22 -0.02 -0.04 -0.04 0.93 0.61 3i6tB1 LEU 151 HD23 -0.19 0.00 -0.03 -0.04 0.89 0.63 3i6tB1 ALA 152 H -0.14 0.41 -0.29 -0.55 8.40 7.84 3i6tB1 ALA 152 HA -0.05 0.03 0.44 -0.75 4.34 4.01 3i6tB1 ALA 152 HB3 -0.04 0.05 0.11 -0.04 1.41 1.49 3i6tB1 LEU 153 H -0.11 0.45 -0.02 -0.55 8.37 8.13 3i6tB1 LEU 153 HA -0.07 0.03 0.47 -0.75 4.35 4.02 3i6tB1 LEU 153 HB2 -0.07 0.02 0.14 -0.04 1.64 1.69 3i6tB1 LEU 153 HB3 -0.16 0.07 0.19 -0.04 1.64 1.70 3i6tB1 LEU 153 HG -0.25 0.00 -0.15 -0.04 1.64 1.21 3i6tB1 LEU 153 HD13 -0.15 -0.01 0.02 -0.04 0.93 0.75 3i6tB1 LEU 153 HD23 -0.13 -0.02 -0.00 -0.04 0.89 0.70 3i6tB1 MET 154 H -0.30 0.53 -0.32 -0.55 8.47 7.83 3i6tB1 MET 154 HA -0.50 0.02 0.24 -0.75 4.52 3.52 3i6tB1 MET 154 HB2 -0.74 0.14 0.14 -0.04 2.15 1.65 3i6tB1 MET 154 HB3 -1.88 0.01 -0.02 -0.04 2.03 0.10 3i6tB1 MET 154 HG2 -0.48 0.14 -0.01 -0.04 2.63 2.24 3i6tB1 MET 154 HG3 -0.72 -0.03 -0.05 -0.04 2.56 1.73 3i6tB1 MET 154 HE3 -1.59 0.02 -0.06 -0.04 2.10 0.42 3i6tB1 GLN 155 H -0.11 0.39 -0.22 -0.55 8.47 7.98 3i6tB1 GLN 155 HA 0.16 0.00 0.42 -0.75 4.36 4.19 3i6tB1 GLN 155 HB2 0.02 0.10 0.16 -0.04 2.15 2.39 3i6tB1 GLN 155 HB3 0.07 0.00 0.04 -0.04 2.02 2.09 3i6tB1 GLN 155 HG2 0.19 0.07 0.08 -0.04 2.40 2.69 3i6tB1 GLN 155 HG3 0.05 -0.05 0.04 -0.04 2.39 2.40 3i6tB1 GLN 155 HE21 0.01 0.00 -0.00 -0.04 6.97 6.94 3i6tB1 GLN 155 HE22 0.09 -0.02 -0.01 -0.04 7.69 7.71 3i6tB1 ARG 156 H -0.02 0.49 -0.11 -0.55 8.46 8.26 3i6tB1 ARG 156 HA 0.06 0.02 0.48 -0.75 4.34 4.14 3i6tB1 ARG 156 HB2 0.03 0.01 0.12 -0.04 1.90 2.02 3i6tB1 ARG 156 HB3 -0.00 0.16 0.20 -0.04 1.80 2.11 3i6tB1 ARG 156 HG2 0.22 -0.00 -0.17 -0.04 1.67 1.68 3i6tB1 ARG 156 HG3 0.12 -0.03 0.03 -0.04 1.67 1.75 3i6tB1 ARG 156 HD2 0.10 -0.02 -0.01 -0.04 3.22 3.24 3i6tB1 ARG 156 HD3 0.12 -0.02 0.01 -0.04 3.22 3.29 3i6tB1 LEU 157 H -0.08 0.67 -0.12 -0.55 8.37 8.30 3i6tB1 LEU 157 HA 0.02 -0.03 0.37 -0.75 4.35 3.96 3i6tB1 LEU 157 HB2 -0.09 0.11 0.10 -0.04 1.64 1.72 3i6tB1 LEU 157 HB3 0.10 0.01 -0.07 -0.04 1.64 1.65 3i6tB1 LEU 157 HG -0.29 0.12 -0.03 -0.04 1.64 1.40 3i6tB1 LEU 157 HD13 -0.25 -0.02 -0.13 -0.04 0.93 0.49 3i6tB1 LEU 157 HD23 -0.60 -0.03 -0.08 -0.04 0.89 0.15 3i6tB1 GLN 158 H 0.11 0.57 -0.13 -0.55 8.47 8.47 3i6tB1 GLN 158 HA 0.22 0.15 0.44 -0.75 4.36 4.42 3i6tB1 GLN 158 HB2 0.38 0.05 0.13 -0.04 2.15 2.67 3i6tB1 GLN 158 HB3 0.21 0.02 0.18 -0.04 2.02 2.40 3i6tB1 GLN 158 HG2 0.15 -0.02 -0.13 -0.04 2.40 2.36 3i6tB1 GLN 158 HG3 0.25 0.02 0.04 -0.04 2.39 2.67 3i6tB1 GLN 158 HE21 0.22 0.04 0.02 -0.04 6.97 7.21 3i6tB1 GLN 158 HE22 0.52 0.01 -0.01 -0.04 7.69 8.16 3i6tB1 ASP 159 H 0.10 0.55 -0.11 -0.55 8.40 8.39 3i6tB1 ASP 159 HA 0.07 0.00 0.41 -0.75 4.63 4.36 3i6tB1 ASP 159 HB2 0.07 0.10 0.17 -0.04 2.71 3.01 3i6tB1 ASP 159 HB3 0.06 -0.07 0.04 -0.04 2.70 2.69 3i6tB1 ASP 160 H 0.10 0.46 -0.31 -0.55 8.40 8.10 3i6tB1 ASP 160 HA 0.08 0.07 0.60 -0.75 4.63 4.62 3i6tB1 ASP 160 HB2 0.18 0.04 0.07 -0.04 2.71 2.96 3i6tB1 ASP 160 HB3 0.15 -0.13 0.12 -0.04 2.70 2.80 3i6tB1 ASP 161 H 0.06 0.48 -0.54 -0.55 8.40 7.85 3i6tB1 ASP 161 HA -0.00 0.13 0.22 -0.75 4.63 4.23 3i6tB1 ASP 161 HB2 0.04 -0.04 -0.11 -0.04 2.71 2.56 3i6tB1 ASP 161 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 3i6tB1 VAL 162 H 0.04 0.38 -0.23 -0.55 8.24 7.88 3i6tB1 VAL 162 HA -0.04 0.06 0.67 -0.75 4.13 4.07 3i6tB1 VAL 162 HB 0.05 -0.02 0.04 -0.04 2.12 2.16 3i6tB1 VAL 162 HG13 0.01 0.01 -0.06 -0.04 0.97 0.88 3i6tB1 VAL 162 HG23 0.11 -0.02 -0.10 -0.04 0.95 0.91 3i6tB1 ARG 163 H -0.18 0.18 0.22 -0.55 8.46 8.13 3i6tB1 ARG 163 HA -1.23 0.18 0.76 -0.75 4.34 3.30 3i6tB1 ARG 163 HB2 -0.21 0.01 0.08 -0.04 1.90 1.74 3i6tB1 ARG 163 HB3 -0.32 0.06 0.21 -0.04 1.80 1.70 3i6tB1 ARG 163 HG2 -0.23 0.06 -0.69 -0.04 1.67 0.77 3i6tB1 ARG 163 HG3 -0.16 -0.02 -0.09 -0.04 1.67 1.36 3i6tB1 ARG 163 HD2 -0.34 0.06 -0.10 -0.04 3.22 2.80 3i6tB1 ARG 163 HD3 -0.86 0.06 -0.07 -0.04 3.22 2.31 3i6tB1 ILE 164 H -0.09 0.20 0.16 -0.55 8.25 7.97 3i6tB1 ILE 164 HA 0.00 0.36 0.93 -0.75 4.18 4.71 3i6tB1 ILE 164 HB -0.04 0.03 0.06 -0.04 1.89 1.90 3i6tB1 ILE 164 HG12 -0.08 0.09 -0.08 -0.04 1.49 1.38 3i6tB1 ILE 164 HG13 -0.11 -0.14 -0.32 -0.04 1.21 0.60 3i6tB1 ILE 164 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 3i6tB1 ILE 164 HD13 -0.06 0.00 -0.21 -0.04 0.88 0.58 3i6tB1 ILE 165 H 0.05 0.63 0.29 -0.55 8.25 8.67 3i6tB1 ILE 165 HA -0.08 0.12 0.60 -0.75 4.18 4.06 3i6tB1 ILE 165 HB -0.16 -0.05 -0.01 -0.04 1.89 1.63 3i6tB1 ILE 165 HG12 0.01 0.07 -0.13 -0.04 1.49 1.39 3i6tB1 ILE 165 HG13 -0.07 -0.06 -0.00 -0.04 1.21 1.04 3i6tB1 ILE 165 HG23 -0.10 -0.01 -0.18 -0.04 0.93 0.59 3i6tB1 ILE 165 HD13 -0.23 -0.01 -0.13 -0.04 0.88 0.46 3i6tB1 LYS 166 H -0.13 0.51 0.06 -0.55 8.42 8.31 3i6tB1 LYS 166 HA -0.14 0.25 0.83 -0.75 4.32 4.51 3i6tB1 LYS 166 HB2 -0.04 0.05 -0.25 -0.04 1.87 1.59 3i6tB1 LYS 166 HB3 -0.03 -0.11 -0.07 -0.04 1.79 1.53 3i6tB1 LYS 166 HG2 0.02 -0.04 -0.45 -0.04 1.46 0.95 3i6tB1 LYS 166 HG3 -0.07 0.02 -0.46 -0.04 1.46 0.91 3i6tB1 LYS 166 HD2 0.20 -0.00 -0.30 -0.04 1.69 1.54 3i6tB1 LYS 166 HD3 0.11 0.06 -0.25 -0.04 1.68 1.56 3i6tB1 LYS 166 HE2 0.13 -0.01 -0.19 -0.04 2.99 2.88 3i6tB1 LYS 166 HE3 0.14 -0.04 -0.20 -0.04 2.99 2.84 3i6tB1 LEU 167 H -0.12 0.79 0.22 -0.55 8.37 8.72 3i6tB1 LEU 167 HA -0.08 0.10 0.83 -0.75 4.35 4.45 3i6tB1 LEU 167 HB2 -0.15 0.05 0.09 -0.04 1.64 1.59 3i6tB1 LEU 167 HB3 -0.15 -0.03 0.17 -0.04 1.64 1.59 3i6tB1 LEU 167 HG -0.15 0.05 -0.27 -0.04 1.64 1.23 3i6tB1 LEU 167 HD13 -0.15 0.02 0.02 -0.04 0.93 0.79 3i6tB1 LEU 167 HD23 -0.27 -0.01 -0.06 -0.04 0.89 0.51 3i6tB1 LYS 168 H 0.02 0.65 0.35 -0.55 8.42 8.89 3i6tB1 LYS 168 HA 0.08 0.19 0.75 -0.75 4.32 4.58 3i6tB1 LYS 168 HB2 0.13 -0.00 0.23 -0.04 1.87 2.18 3i6tB1 LYS 168 HB3 0.20 0.03 0.09 -0.04 1.79 2.07 3i6tB1 LYS 168 HG2 0.07 -0.03 -0.10 -0.04 1.46 1.36 3i6tB1 LYS 168 HG3 0.13 -0.01 -0.06 -0.04 1.46 1.47 3i6tB1 LYS 168 HD2 0.34 -0.02 -0.05 -0.04 1.69 1.92 3i6tB1 LYS 168 HD3 0.16 0.01 -0.11 -0.04 1.68 1.70 3i6tB1 LYS 168 HE2 0.15 -0.00 -0.13 -0.04 2.99 2.97 3i6tB1 LYS 168 HE3 0.34 -0.00 -0.11 -0.04 2.99 3.18 3i6tB1 THR 169 H -0.02 0.58 0.30 -0.55 8.28 8.58 3i6tB1 THR 169 HA -0.12 0.11 0.72 -0.75 4.39 4.35 3i6tB1 THR 169 HB -0.38 -0.09 -0.00 -0.04 4.32 3.81 3i6tB1 THR 169 HG23 -0.25 0.04 -0.25 -0.04 1.22 0.71 3i6tB1 GLY 170 H 0.00 0.08 0.05 -0.55 8.43 8.02 3i6tB1 GLY 170 HA2 0.22 -0.02 0.17 -0.51 4.01 3.86 3i6tB1 GLY 170 HA3 0.41 0.13 0.24 -0.51 4.01 4.28 3i6tB1 PHE 171 H -0.26 -0.03 -0.27 -0.55 8.34 7.22 3i6tB1 PHE 171 HA 0.09 0.35 0.87 -0.75 4.62 5.17 3i6tB1 PHE 171 HB2 0.07 0.02 -0.09 -0.04 3.15 3.11 3i6tB1 PHE 171 HB3 0.11 -0.02 -0.57 -0.04 3.06 2.54 3i6tB1 PHE 171 HD2 0.02 0.01 -0.49 -0.04 7.28 6.79 3i6tB1 PHE 171 HE2 -0.01 0.10 -0.16 -0.04 7.38 7.27 3i6tB1 PHE 171 HZ 0.23 0.06 -0.45 -0.04 7.32 7.13 3i6tB1 LYS 172 H -0.45 -0.12 -0.07 -0.55 8.42 7.23 3i6tB1 LYS 172 HA -0.07 0.28 0.88 -0.75 4.32 4.66 3i6tB1 LYS 172 HB2 -0.69 -0.03 0.10 -0.04 1.87 1.21 3i6tB1 LYS 172 HB3 -0.40 -0.12 0.16 -0.04 1.79 1.39 3i6tB1 LYS 172 HG2 -0.23 0.05 0.03 -0.04 1.46 1.27 3i6tB1 LYS 172 HG3 -0.12 0.02 -0.10 -0.04 1.46 1.22 3i6tB1 LYS 172 HD2 -1.87 0.02 0.03 -0.04 1.69 -0.17 3i6tB1 LYS 172 HD3 -1.15 -0.07 0.04 -0.04 1.68 0.46 3i6tB1 LYS 172 HE2 -0.26 -0.02 0.02 -0.04 2.99 2.68 3i6tB1 LYS 172 HE3 -0.24 -0.05 0.07 -0.04 2.99 2.72 3i6tB1 ASP 173 H -0.08 0.18 0.20 -0.55 8.40 8.15 3i6tB1 ASP 173 HA 0.02 0.25 0.41 -0.75 4.63 4.56 3i6tB1 ASP 173 HB2 0.03 -0.05 0.17 -0.04 2.71 2.81 3i6tB1 ASP 173 HB3 -0.01 0.22 0.07 -0.04 2.70 2.95 3i6tB1 HIS 174 H 0.14 0.27 0.13 -0.55 8.41 8.40 3i6tB1 HIS 174 HA 0.03 0.05 0.40 -0.75 4.63 4.37 3i6tB1 HIS 174 HB2 0.03 0.05 0.12 -0.04 3.26 3.42 3i6tB1 HIS 174 HB3 0.02 0.03 0.11 -0.04 3.20 3.31 3i6tB1 HIS 174 HD2 0.02 0.04 -0.07 -0.04 6.97 6.91 3i6tB1 HIS 174 HE1 0.10 0.13 0.02 -0.04 7.75 7.95 3i6tB1 ALA 175 H 0.04 0.12 -0.12 -0.55 8.40 7.89 3i6tB1 ALA 175 HA -0.12 0.13 0.40 -0.75 4.34 3.99 3i6tB1 ALA 175 HB3 0.00 0.04 0.04 -0.04 1.41 1.44 3i6tB1 PHE 176 H 0.08 0.13 -0.34 -0.55 8.34 7.66 3i6tB1 PHE 176 HA -0.18 0.09 0.42 -0.75 4.62 4.20 3i6tB1 PHE 176 HB2 -0.13 -0.02 0.12 -0.04 3.15 3.07 3i6tB1 PHE 176 HB3 -0.22 0.03 0.18 -0.04 3.06 3.01 3i6tB1 PHE 176 HD2 -0.29 -0.05 -0.02 -0.04 7.28 6.88 3i6tB1 PHE 176 HE2 -0.07 -0.00 -0.03 -0.04 7.38 7.24 3i6tB1 PHE 176 HZ 0.09 0.08 -0.06 -0.04 7.32 7.39 3i6tB1 ASP 177 H -0.08 0.25 -0.08 -0.55 8.40 7.95 3i6tB1 ASP 177 HA -0.37 0.08 0.54 -0.75 4.63 4.13 3i6tB1 ASP 177 HB2 -0.11 0.15 0.18 -0.04 2.71 2.90 3i6tB1 ASP 177 HB3 -0.13 0.06 -0.00 -0.04 2.70 2.58 3i6tB1 MET 178 H -0.31 0.48 -0.04 -0.55 8.47 8.05 3i6tB1 MET 178 HA -0.20 0.09 0.38 -0.75 4.52 4.03 3i6tB1 MET 178 HB2 -0.20 0.00 0.10 -0.04 2.15 2.01 3i6tB1 MET 178 HB3 -0.01 0.04 0.00 -0.04 2.03 2.02 3i6tB1 MET 178 HG2 -0.77 0.01 0.01 -0.04 2.63 1.83 3i6tB1 MET 178 HG3 -0.33 -0.02 -0.05 -0.04 2.56 2.12 3i6tB1 MET 178 HE3 0.18 0.06 -0.04 -0.04 2.10 2.25 3i6tB1 MET 179 H -0.25 0.53 -0.13 -0.55 8.47 8.07 3i6tB1 MET 179 HA -0.17 0.04 0.42 -0.75 4.52 4.05 3i6tB1 MET 179 HB2 -0.13 0.02 0.11 -0.04 2.15 2.10 3i6tB1 MET 179 HB3 -0.32 0.05 0.17 -0.04 2.03 1.88 3i6tB1 MET 179 HG2 -0.11 -0.00 0.02 -0.04 2.63 2.50 3i6tB1 MET 179 HG3 -0.08 -0.03 -0.01 -0.04 2.56 2.40 3i6tB1 MET 179 HE3 -0.31 -0.00 0.00 -0.04 2.10 1.74 3i6tB1 ARG 180 H -0.62 0.42 -0.19 -0.55 8.46 7.52 3i6tB1 ARG 180 HA -0.94 -0.01 0.42 -0.75 4.34 3.06 3i6tB1 ARG 180 HB2 -0.70 0.11 0.19 -0.04 1.90 1.45 3i6tB1 ARG 180 HB3 -0.72 -0.03 0.02 -0.04 1.80 1.02 3i6tB1 ARG 180 HG2 -2.64 -0.08 0.02 -0.04 1.67 -1.08 3i6tB1 ARG 180 HG3 -1.49 0.20 0.13 -0.04 1.67 0.47 3i6tB1 ARG 180 HD2 -0.60 -0.02 -0.02 -0.04 3.22 2.54 3i6tB1 ARG 180 HD3 -1.07 -0.07 -0.03 -0.04 3.22 2.01 3i6tB1 LEU 181 H -0.49 0.53 -0.07 -0.55 8.37 7.79 3i6tB1 LEU 181 HA -0.40 0.01 0.37 -0.75 4.35 3.58 3i6tB1 LEU 181 HB2 -1.03 0.05 0.12 -0.04 1.64 0.73 3i6tB1 LEU 181 HB3 -1.23 0.06 -0.02 -0.04 1.64 0.42 3i6tB1 LEU 181 HG -0.36 -0.04 0.04 -0.04 1.64 1.24 3i6tB1 LEU 181 HD13 -0.11 -0.01 -0.07 -0.04 0.93 0.70 3i6tB1 LEU 181 HD23 -0.20 0.01 -0.06 -0.04 0.89 0.60 3i6tB1 GLU 182 H -0.53 0.45 -0.21 -0.55 8.60 7.77 3i6tB1 GLU 182 HA -0.16 0.08 0.43 -0.75 4.29 3.89 3i6tB1 GLU 182 HB2 0.00 0.03 0.11 -0.04 2.09 2.19 3i6tB1 GLU 182 HB3 -0.11 0.04 0.15 -0.04 1.99 2.03 3i6tB1 GLU 182 HG2 0.01 -0.02 -0.19 -0.04 2.34 2.10 3i6tB1 GLU 182 HG3 0.11 0.02 0.02 -0.04 2.34 2.45 3i6tB1 ARG 183 H -0.16 0.52 -0.08 -0.55 8.46 8.18 3i6tB1 ARG 183 HA 0.01 0.02 0.40 -0.75 4.34 4.01 3i6tB1 ARG 183 HB2 0.03 0.02 0.12 -0.04 1.90 2.04 3i6tB1 ARG 183 HB3 0.14 0.05 0.14 -0.04 1.80 2.09 3i6tB1 ARG 183 HG2 0.31 -0.06 -0.03 -0.04 1.67 1.84 3i6tB1 ARG 183 HG3 0.14 -0.01 -0.10 -0.04 1.67 1.66 3i6tB1 ARG 183 HD2 0.03 0.02 0.05 -0.04 3.22 3.28 3i6tB1 ARG 183 HD3 0.06 -0.02 0.01 -0.04 3.22 3.23 3i6tB1 LEU 184 H -0.06 0.62 -0.07 -0.55 8.37 8.32 3i6tB1 LEU 184 HA 0.17 -0.03 0.45 -0.75 4.35 4.19 3i6tB1 LEU 184 HB2 -0.10 0.10 0.06 -0.04 1.64 1.65 3i6tB1 LEU 184 HB3 -0.07 0.02 -0.03 -0.04 1.64 1.52 3i6tB1 LEU 184 HG 0.11 0.08 0.06 -0.04 1.64 1.85 3i6tB1 LEU 184 HD13 -0.11 -0.03 -0.12 -0.04 0.93 0.63 3i6tB1 LEU 184 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.67 3i6tB1 ARG 185 H -0.07 0.50 -0.19 -0.55 8.46 8.15 3i6tB1 ARG 185 HA 0.04 0.12 0.39 -0.75 4.34 4.13 3i6tB1 ARG 185 HB2 0.03 0.06 0.14 -0.04 1.90 2.09 3i6tB1 ARG 185 HB3 0.08 -0.03 -0.01 -0.04 1.80 1.80 3i6tB1 ARG 185 HG2 -0.05 0.02 0.06 -0.04 1.67 1.66 3i6tB1 ARG 185 HG3 0.21 -0.03 0.03 -0.04 1.67 1.83 3i6tB1 ARG 185 HD2 0.07 -0.01 0.05 -0.04 3.22 3.29 3i6tB1 ARG 185 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.15 3i6tB1 ALA 186 H 0.01 0.33 -0.27 -0.55 8.40 7.92 3i6tB1 ALA 186 HA 0.00 0.07 0.53 -0.75 4.34 4.18 3i6tB1 ALA 186 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 3i6tB1 ASP 187 H -0.01 0.53 0.00 -0.55 8.40 8.38 3i6tB1 ASP 187 HA -0.22 0.07 0.50 -0.75 4.63 4.23 3i6tB1 ASP 187 HB2 0.00 0.11 0.12 -0.04 2.71 2.90 3i6tB1 ASP 187 HB3 -0.59 -0.07 0.03 -0.04 2.70 2.02 3i6tB1 PHE 188 H 0.09 0.51 -0.12 -0.55 8.34 8.27 3i6tB1 PHE 188 HA 0.05 0.14 0.89 -0.75 4.62 4.94 3i6tB1 PHE 188 HB2 -0.21 0.06 0.16 -0.04 3.15 3.12 3i6tB1 PHE 188 HB3 -0.22 -0.06 0.13 -0.04 3.06 2.86 3i6tB1 PHE 188 HD2 -0.06 0.01 -0.05 -0.04 7.28 7.14 3i6tB1 PHE 188 HE2 -0.10 -0.05 -0.10 -0.04 7.38 7.10 3i6tB1 PHE 188 HZ -0.11 -0.04 -0.08 -0.04 7.32 7.06 3i6tB1 PRO 189 HA 0.09 0.14 0.30 -0.51 4.44 4.45 3i6tB1 PRO 189 HB2 0.04 -0.04 -0.01 -0.04 2.28 2.22 3i6tB1 PRO 189 HB3 0.03 0.17 0.11 -0.04 2.02 2.29 3i6tB1 PRO 189 HG2 0.03 -0.07 -0.01 -0.04 2.03 1.94 3i6tB1 PRO 189 HG3 -0.01 0.04 -0.00 -0.04 2.03 2.02 3i6tB1 PRO 189 HD2 -0.03 0.15 -0.16 -0.04 3.68 3.61 3i6tB1 PRO 189 HD3 -0.03 0.22 -0.60 -0.04 3.65 3.20 3i6tB1 ALA 190 H 0.17 0.05 -0.30 -0.55 8.40 7.78 3i6tB1 ALA 190 HA 0.04 0.13 0.60 -0.75 4.34 4.35 3i6tB1 ALA 190 HB3 0.02 -0.02 0.05 -0.04 1.41 1.42 3i6tB1 PHE 191 H 0.39 0.39 -0.26 -0.55 8.34 8.31 3i6tB1 PHE 191 HA -0.02 0.19 0.62 -0.75 4.62 4.66 3i6tB1 PHE 191 HB2 0.02 0.22 0.04 -0.04 3.15 3.40 3i6tB1 PHE 191 HB3 -0.05 -0.08 -0.28 -0.04 3.06 2.61 3i6tB1 PHE 191 HD2 0.01 -0.06 -0.28 -0.04 7.28 6.90 3i6tB1 PHE 191 HE2 -0.00 -0.07 -0.20 -0.04 7.38 7.06 3i6tB1 PHE 191 HZ -0.09 -0.06 -0.22 -0.04 7.32 6.91 3i6tB1 ASP 192 H -0.04 0.68 0.39 -0.55 8.40 8.89 3i6tB1 ASP 192 HA -0.01 0.09 0.71 -0.75 4.63 4.66 3i6tB1 ASP 192 HB2 -0.05 0.07 0.16 -0.04 2.71 2.85 3i6tB1 ASP 192 HB3 -0.06 0.01 0.33 -0.04 2.70 2.93 3i6tB1 ILE 193 H -0.04 0.29 0.16 -0.55 8.25 8.11 3i6tB1 ILE 193 HA -0.07 0.16 0.98 -0.75 4.18 4.49 3i6tB1 ILE 193 HB -0.05 0.08 0.09 -0.04 1.89 1.97 3i6tB1 ILE 193 HG12 -0.03 -0.08 -0.22 -0.04 1.49 1.12 3i6tB1 ILE 193 HG13 0.04 0.21 -0.32 -0.04 1.21 1.09 3i6tB1 ILE 193 HG23 -0.12 -0.05 -0.15 -0.04 0.93 0.57 3i6tB1 ILE 193 HD13 -0.05 0.01 -0.16 -0.04 0.88 0.64 3i6tB1 ARG 194 H -0.20 0.69 0.42 -0.55 8.46 8.82 3i6tB1 ARG 194 HA -0.41 0.12 0.92 -0.75 4.34 4.21 3i6tB1 ARG 194 HB2 -0.42 -0.03 0.03 -0.04 1.90 1.43 3i6tB1 ARG 194 HB3 -0.95 -0.02 0.01 -0.04 1.80 0.80 3i6tB1 ARG 194 HG2 -1.68 -0.02 -0.14 -0.04 1.67 -0.21 3i6tB1 ARG 194 HG3 -1.18 -0.06 -0.05 -0.04 1.67 0.33 3i6tB1 ARG 194 HD2 -0.30 -0.10 -0.51 -0.04 3.22 2.27 3i6tB1 ARG 194 HD3 -0.29 -0.01 -0.19 -0.04 3.22 2.69 3i6tB1 VAL 195 H -0.15 0.59 0.29 -0.55 8.24 8.42 3i6tB1 VAL 195 HA -0.11 0.26 0.94 -0.75 4.13 4.46 3i6tB1 VAL 195 HB -0.02 0.06 0.17 -0.04 2.12 2.29 3i6tB1 VAL 195 HG13 -0.23 -0.04 -0.18 -0.04 0.97 0.48 3i6tB1 VAL 195 HG23 -0.09 0.02 -0.18 -0.04 0.95 0.65 3i6tB1 ASP 196 H -0.06 0.80 0.24 -0.55 8.40 8.84 3i6tB1 ASP 196 HA 0.12 0.09 0.87 -0.75 4.63 4.95 3i6tB1 ASP 196 HB2 0.14 0.06 -0.22 -0.04 2.71 2.65 3i6tB1 ASP 196 HB3 0.12 0.03 -0.02 -0.04 2.70 2.79 3i6tB1 TYR 197 H 0.24 0.63 0.13 -0.55 8.29 8.73 3i6tB1 TYR 197 HA 0.13 0.24 0.65 -0.75 4.56 4.82 3i6tB1 TYR 197 HB2 0.06 0.17 -0.09 -0.04 3.06 3.16 3i6tB1 TYR 197 HB3 0.07 -0.13 0.06 -0.04 2.98 2.94 3i6tB1 TYR 197 HD2 0.07 0.06 -0.24 -0.04 7.15 7.00 3i6tB1 TYR 197 HE2 0.06 -0.01 -0.16 -0.04 6.85 6.71 3i6tB1 ASN 198 H 0.20 0.09 -0.12 -0.55 8.53 8.15 3i6tB1 ASN 198 HA 0.13 -0.03 0.26 -0.75 4.76 4.37 3i6tB1 ASN 198 HB2 0.33 -0.04 -0.29 -0.04 2.88 2.84 3i6tB1 ASN 198 HB3 0.23 -0.05 0.18 -0.04 2.79 3.12 3i6tB1 ASN 198 HD21 0.50 0.01 -0.06 -0.04 7.03 7.45 3i6tB1 ASN 198 HD22 0.19 0.01 -0.04 -0.04 7.74 7.86 3i6tB1 GLN 199 H 0.09 0.54 -0.15 -0.55 8.47 8.39 3i6tB1 GLN 199 HA -0.00 0.09 -0.26 -0.75 4.36 3.43 3i6tB1 GLN 199 HB2 -0.04 0.27 0.03 -0.04 2.15 2.36 3i6tB1 GLN 199 HB3 -0.06 -0.15 -0.05 -0.04 2.02 1.72 3i6tB1 GLN 199 HG2 -0.10 0.12 -0.11 -0.04 2.40 2.27 3i6tB1 GLN 199 HG3 -0.12 -0.14 -0.46 -0.04 2.39 1.63 3i6tB1 GLN 199 HE21 -0.28 0.10 0.00 -0.04 6.97 6.75 3i6tB1 GLN 199 HE22 -0.35 -0.04 -0.13 -0.04 7.69 7.13 3i6tB1 GLY 200 H 0.18 0.21 -0.38 -0.55 8.43 7.90 3i6tB1 GLY 200 HA2 0.11 0.25 0.27 -0.51 4.01 4.13 3i6tB1 GLY 200 HA3 0.21 0.05 0.38 -0.51 4.01 4.14 3i6tB1 LEU 201 H -0.05 0.53 -0.12 -0.55 8.37 8.19 3i6tB1 LEU 201 HA -0.03 0.06 0.69 -0.75 4.35 4.31 3i6tB1 LEU 201 HB2 -0.23 0.17 0.03 -0.04 1.64 1.56 3i6tB1 LEU 201 HB3 -0.17 -0.07 -0.11 -0.04 1.64 1.25 3i6tB1 LEU 201 HG -0.79 -0.02 -0.07 -0.04 1.64 0.72 3i6tB1 LEU 201 HD13 -0.79 -0.02 -0.06 -0.04 0.93 0.02 3i6tB1 LEU 201 HD23 -0.12 0.00 -0.11 -0.04 0.89 0.62 3i6tB1 HIS 202 H 0.06 0.16 0.20 -0.55 8.41 8.28 3i6tB1 HIS 202 HA -0.06 0.11 0.61 -0.75 4.63 4.54 3i6tB1 HIS 202 HB2 -0.08 0.15 0.17 -0.04 3.26 3.46 3i6tB1 HIS 202 HB3 -0.13 -0.09 0.11 -0.04 3.20 3.05 3i6tB1 HIS 202 HD2 -0.07 0.09 0.07 -0.04 6.97 7.02 3i6tB1 HIS 202 HE1 -0.66 0.07 0.03 -0.04 7.75 7.16 3i6tB1 HIS 203 H -0.47 0.19 0.20 -0.55 8.41 7.78 3i6tB1 HIS 203 HA -0.09 0.06 0.45 -0.75 4.63 4.29 3i6tB1 HIS 203 HB2 -0.08 0.05 0.11 -0.04 3.26 3.30 3i6tB1 HIS 203 HB3 -0.16 0.01 0.16 -0.04 3.20 3.17 3i6tB1 HIS 203 HD2 0.00 0.05 -0.10 -0.04 6.97 6.88 3i6tB1 HIS 203 HE1 -0.19 0.04 0.05 -0.04 7.75 7.61 3i6tB1 ASP 204 H 0.30 0.07 -0.29 -0.55 8.40 7.93 3i6tB1 ASP 204 HA 0.04 0.10 0.32 -0.75 4.63 4.34 3i6tB1 ASP 204 HB2 -0.05 -0.04 -0.06 -0.04 2.71 2.52 3i6tB1 ASP 204 HB3 -0.05 0.05 -0.04 -0.04 2.70 2.62 3i6tB1 VAL 205 H -0.00 0.38 -0.35 -0.55 8.24 7.72 3i6tB1 VAL 205 HA -0.05 0.21 0.85 -0.75 4.13 4.39 3i6tB1 VAL 205 HB -0.09 -0.05 0.10 -0.04 2.12 2.04 3i6tB1 VAL 205 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.70 3i6tB1 VAL 205 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.83 3i6tB1 ALA 206 H -0.04 0.29 -0.08 -0.55 8.40 8.03 3i6tB1 ALA 206 HA -0.16 0.00 0.03 -0.75 4.34 3.46 3i6tB1 ALA 206 HB3 -0.08 0.04 -0.10 -0.04 1.41 1.24 3i6tB1 LEU 207 H -0.04 0.17 -0.10 -0.55 8.37 7.86 3i6tB1 LEU 207 HA -0.04 0.09 0.29 -0.75 4.35 3.93 3i6tB1 LEU 207 HB2 -0.02 0.03 0.05 -0.04 1.64 1.65 3i6tB1 LEU 207 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.61 3i6tB1 LEU 207 HG -0.02 -0.00 -0.30 -0.04 1.64 1.27 3i6tB1 LEU 207 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 3i6tB1 LEU 207 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 3i6tB1 ALA 208 H -0.05 0.11 -0.26 -0.55 8.40 7.65 3i6tB1 ALA 208 HA -0.03 0.09 0.33 -0.75 4.34 3.97 3i6tB1 ALA 208 HB3 -0.06 0.03 0.07 -0.04 1.41 1.40 3i6tB1 ARG 209 H -0.13 0.49 -0.17 -0.55 8.46 8.10 3i6tB1 ARG 209 HA -0.26 0.04 0.45 -0.75 4.34 3.82 3i6tB1 ARG 209 HB2 -0.19 0.08 0.04 -0.04 1.90 1.79 3i6tB1 ARG 209 HB3 -0.11 -0.07 -0.00 -0.04 1.80 1.58 3i6tB1 ARG 209 HG2 -0.82 -0.02 -0.03 -0.04 1.67 0.76 3i6tB1 ARG 209 HG3 -0.25 0.14 0.03 -0.04 1.67 1.54 3i6tB1 ARG 209 HD2 -0.13 0.01 -0.05 -0.04 3.22 3.01 3i6tB1 ARG 209 HD3 -0.21 -0.10 -0.00 -0.04 3.22 2.86 3i6tB1 VAL 210 H -0.07 0.64 -0.03 -0.55 8.24 8.23 3i6tB1 VAL 210 HA 0.13 -0.04 0.42 -0.75 4.13 3.89 3i6tB1 VAL 210 HB -0.02 0.10 0.12 -0.04 2.12 2.28 3i6tB1 VAL 210 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 3i6tB1 VAL 210 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.80 3i6tB1 ARG 211 H 0.00 0.65 -0.18 -0.55 8.46 8.38 3i6tB1 ARG 211 HA 0.02 0.03 0.33 -0.75 4.34 3.97 3i6tB1 ARG 211 HB2 0.00 0.08 0.14 -0.04 1.90 2.08 3i6tB1 ARG 211 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.72 3i6tB1 ARG 211 HG2 0.00 0.01 -0.02 -0.04 1.67 1.63 3i6tB1 ARG 211 HG3 -0.01 0.10 -0.02 -0.04 1.67 1.71 3i6tB1 ARG 211 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3i6tB1 ARG 211 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.19 3i6tB1 ASP 212 H 0.05 0.42 -0.18 -0.55 8.40 8.14 3i6tB1 ASP 212 HA 0.06 0.03 0.38 -0.75 4.63 4.35 3i6tB1 ASP 212 HB2 0.22 0.09 0.21 -0.04 2.71 3.19 3i6tB1 ASP 212 HB3 0.30 -0.07 -0.04 -0.04 2.70 2.84 3i6tB1 VAL 213 H 0.19 0.57 -0.08 -0.55 8.24 8.37 3i6tB1 VAL 213 HA 0.28 0.04 0.43 -0.75 4.13 4.12 3i6tB1 VAL 213 HB 0.13 -0.02 0.02 -0.04 2.12 2.20 3i6tB1 VAL 213 HG13 0.26 0.02 -0.04 -0.04 0.97 1.16 3i6tB1 VAL 213 HG23 0.20 0.02 -0.06 -0.04 0.95 1.07 3i6tB1 ALA 214 H 0.09 0.51 -0.26 -0.55 8.40 8.20 3i6tB1 ALA 214 HA 0.07 0.04 0.40 -0.75 4.34 4.09 3i6tB1 ALA 214 HB3 0.04 0.02 0.09 -0.04 1.41 1.51 3i6tB1 THR 215 H -0.02 0.36 -0.47 -0.55 8.28 7.59 3i6tB1 THR 215 HA -0.10 0.04 0.36 -0.75 4.39 3.93 3i6tB1 THR 215 HB -0.28 -0.05 0.10 -0.04 4.32 4.04 3i6tB1 THR 215 HG23 -0.08 0.01 0.09 -0.04 1.22 1.20 3i6tB1 PHE 216 H 0.06 0.41 -0.38 -0.55 8.34 7.88 3i6tB1 PHE 216 HA -0.02 0.10 0.60 -0.75 4.62 4.55 3i6tB1 PHE 216 HB2 -0.03 0.10 0.04 -0.04 3.15 3.21 3i6tB1 PHE 216 HB3 -0.04 -0.00 0.07 -0.04 3.06 3.05 3i6tB1 PHE 216 HD2 -0.03 0.07 -0.00 -0.04 7.28 7.28 3i6tB1 PHE 216 HE2 -0.05 -0.05 -0.04 -0.04 7.38 7.20 3i6tB1 PHE 216 HZ -0.06 -0.05 -0.03 -0.04 7.32 7.14 3i6tB1 LYS 217 H 0.03 0.44 -0.49 -0.55 8.42 7.85 3i6tB1 LYS 217 HA 0.03 0.05 0.31 -0.75 4.32 3.95 3i6tB1 LYS 217 HB2 0.03 0.05 -0.08 -0.04 1.87 1.82 3i6tB1 LYS 217 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 3i6tB1 LYS 217 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 3i6tB1 LYS 217 HG3 -0.01 0.09 -0.16 -0.04 1.46 1.33 3i6tB1 LYS 217 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 3i6tB1 LYS 217 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.61 3i6tB1 LYS 217 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 3i6tB1 LYS 217 HE3 -0.03 0.02 0.00 -0.04 2.99 2.95 3i6tB1 PRO 218 HA -0.04 0.20 0.56 -0.51 4.44 4.65 3i6tB1 PRO 218 HB2 -0.08 0.03 -0.05 -0.04 2.28 2.14 3i6tB1 PRO 218 HB3 -0.05 -0.05 -0.12 -0.04 2.02 1.76 3i6tB1 PRO 218 HG2 0.04 -0.03 -0.21 -0.04 2.03 1.79 3i6tB1 PRO 218 HG3 0.05 -0.06 -0.19 -0.04 2.03 1.79 3i6tB1 PRO 218 HD2 0.06 0.06 0.10 -0.04 3.68 3.85 3i6tB1 PRO 218 HD3 0.11 0.11 -0.24 -0.04 3.65 3.59 3i6tB1 THR 219 H -0.17 0.54 0.36 -0.55 8.28 8.46 3i6tB1 THR 219 HA -0.04 0.13 0.46 -0.75 4.39 4.19 3i6tB1 THR 219 HB -0.34 -0.11 0.02 -0.04 4.32 3.85 3i6tB1 THR 219 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 3i6tB1 PHE 220 H -0.41 0.08 0.05 -0.55 8.34 7.51 3i6tB1 PHE 220 HA -0.02 0.33 0.07 -0.75 4.62 4.25 3i6tB1 PHE 220 HB2 -0.04 -0.04 -0.16 -0.04 3.15 2.87 3i6tB1 PHE 220 HB3 -0.05 0.17 0.01 -0.04 3.06 3.14 3i6tB1 PHE 220 HD2 -0.11 0.07 -0.44 -0.04 7.28 6.76 3i6tB1 PHE 220 HE2 -0.38 0.00 -0.21 -0.04 7.38 6.75 3i6tB1 PHE 220 HZ -1.31 -0.03 -0.24 -0.04 7.32 5.70 3i6tB1 ILE 221 H 0.20 0.74 0.17 -0.55 8.25 8.82 3i6tB1 ILE 221 HA 0.16 0.12 0.82 -0.75 4.18 4.53 3i6tB1 ILE 221 HB 0.13 0.08 0.07 -0.04 1.89 2.13 3i6tB1 ILE 221 HG12 0.10 -0.04 -0.10 -0.04 1.49 1.40 3i6tB1 ILE 221 HG13 0.09 0.05 -0.45 -0.04 1.21 0.86 3i6tB1 ILE 221 HG23 0.25 -0.05 -0.18 -0.04 0.93 0.91 3i6tB1 ILE 221 HD13 0.11 0.00 -0.13 -0.04 0.88 0.82 3i6tB1 GLU 222 H 0.21 0.63 0.24 -0.55 8.60 9.13 3i6tB1 GLU 222 HA 0.05 0.24 0.99 -0.75 4.29 4.81 3i6tB1 GLU 222 HB2 0.15 0.09 -0.06 -0.04 2.09 2.23 3i6tB1 GLU 222 HB3 0.17 -0.09 0.23 -0.04 1.99 2.26 3i6tB1 GLU 222 HG2 0.09 -0.16 -0.24 -0.04 2.34 1.99 3i6tB1 GLU 222 HG3 -0.01 0.08 -0.21 -0.04 2.34 2.16 3i6tB1 GLN 223 H 0.03 0.79 0.32 -0.55 8.47 9.07 3i6tB1 GLN 223 HA 0.01 0.12 0.40 -0.75 4.36 4.14 3i6tB1 GLN 223 HB2 0.02 -0.10 0.12 -0.04 2.15 2.15 3i6tB1 GLN 223 HB3 0.06 -0.11 0.05 -0.04 2.02 1.98 3i6tB1 GLN 223 HG2 -0.07 -0.11 0.03 -0.04 2.40 2.22 3i6tB1 GLN 223 HG3 -0.03 0.25 -0.03 -0.04 2.39 2.54 3i6tB1 GLN 223 HE21 -0.07 0.08 -0.12 -0.04 6.97 6.83 3i6tB1 GLN 223 HE22 -0.08 0.56 -0.22 -0.04 7.69 7.91 3i6tB1 PRO 224 HA 0.01 -0.01 0.37 -0.51 4.44 4.31 3i6tB1 PRO 224 HB2 -0.17 0.01 -0.13 -0.04 2.28 1.95 3i6tB1 PRO 224 HB3 -0.14 0.05 -0.03 -0.04 2.02 1.86 3i6tB1 PRO 224 HG2 -0.04 -0.01 -0.00 -0.04 2.03 1.94 3i6tB1 PRO 224 HG3 -0.01 0.15 -0.06 -0.04 2.03 2.07 3i6tB1 PRO 224 HD2 0.02 0.10 0.07 -0.04 3.68 3.83 3i6tB1 PRO 224 HD3 0.09 0.17 -0.37 -0.04 3.65 3.50 3i6tB1 VAL 225 H -0.05 0.11 -0.25 -0.55 8.24 7.50 3i6tB1 VAL 225 HA -0.08 0.36 0.72 -0.75 4.13 4.38 3i6tB1 VAL 225 HB -0.11 -0.09 0.11 -0.04 2.12 1.98 3i6tB1 VAL 225 HG13 -0.08 0.03 -0.25 -0.04 0.97 0.63 3i6tB1 VAL 225 HG23 -0.10 0.03 -0.12 -0.04 0.95 0.72 3i6tB1 LYS 226 H -0.14 0.12 0.14 -0.55 8.42 7.98 3i6tB1 LYS 226 HA -0.12 0.13 0.40 -0.75 4.32 3.98 3i6tB1 LYS 226 HB2 -0.46 -0.06 0.12 -0.04 1.87 1.42 3i6tB1 LYS 226 HB3 -0.22 -0.06 0.09 -0.04 1.79 1.57 3i6tB1 LYS 226 HG2 -0.08 0.05 0.13 -0.04 1.46 1.53 3i6tB1 LYS 226 HG3 -0.01 -0.00 0.09 -0.04 1.46 1.49 3i6tB1 LYS 226 HD2 -0.02 -0.07 0.10 -0.04 1.69 1.65 3i6tB1 LYS 226 HD3 -0.05 0.13 0.08 -0.04 1.68 1.80 3i6tB1 LYS 226 HE2 0.00 -0.00 0.06 -0.04 2.99 3.01 3i6tB1 LYS 226 HE3 0.00 0.18 0.05 -0.04 2.99 3.19 3i6tB1 ALA 227 H -0.11 0.19 0.14 -0.55 8.40 8.08 3i6tB1 ALA 227 HA -0.09 -0.00 0.21 -0.75 4.34 3.70 3i6tB1 ALA 227 HB3 -0.04 0.05 -0.05 -0.04 1.41 1.33 3i6tB1 HIS 228 H -0.13 0.04 -0.25 -0.55 8.41 7.53 3i6tB1 HIS 228 HA -0.09 0.19 0.40 -0.75 4.63 4.38 3i6tB1 HIS 228 HB2 -0.06 0.04 0.12 -0.04 3.26 3.32 3i6tB1 HIS 228 HB3 -0.06 0.02 0.07 -0.04 3.20 3.19 3i6tB1 HIS 228 HD2 -0.07 -0.01 -0.20 -0.04 6.97 6.65 3i6tB1 HIS 228 HE1 -0.05 0.03 0.02 -0.04 7.75 7.70 3i6tB1 LEU 229 H -0.39 0.47 -0.50 -0.55 8.37 7.41 3i6tB1 LEU 229 HA -0.14 0.10 0.54 -0.75 4.35 4.09 3i6tB1 LEU 229 HB2 -0.25 0.16 0.10 -0.04 1.64 1.61 3i6tB1 LEU 229 HB3 -0.18 -0.09 0.17 -0.04 1.64 1.50 3i6tB1 LEU 229 HG -0.84 -0.06 -0.04 -0.04 1.64 0.66 3i6tB1 LEU 229 HD13 -0.20 -0.03 0.08 -0.04 0.93 0.74 3i6tB1 LEU 229 HD23 -0.13 0.03 -0.02 -0.04 0.89 0.73 3i6tB1 ARG 230 H -0.10 0.53 -0.11 -0.55 8.46 8.22 3i6tB1 ARG 230 HA -0.11 0.07 0.23 -0.75 4.34 3.77 3i6tB1 ARG 230 HB2 -0.20 0.04 0.11 -0.04 1.90 1.80 3i6tB1 ARG 230 HB3 -0.19 0.03 0.05 -0.04 1.80 1.66 3i6tB1 ARG 230 HG2 -0.19 -0.07 0.00 -0.04 1.67 1.38 3i6tB1 ARG 230 HG3 -0.19 0.10 -0.02 -0.04 1.67 1.52 3i6tB1 ARG 230 HD2 -1.32 -0.00 0.02 -0.04 3.22 1.88 3i6tB1 ARG 230 HD3 -0.37 0.18 0.08 -0.04 3.22 3.08 3i6tB1 GLY 231 H -0.05 0.11 -0.06 -0.55 8.43 7.88 3i6tB1 GLY 231 HA2 -0.01 0.16 0.47 -0.51 4.01 4.11 3i6tB1 GLY 231 HA3 -0.02 0.06 0.28 -0.51 4.01 3.82 3i6tB1 LEU 232 H -0.06 0.07 -0.24 -0.55 8.37 7.59 3i6tB1 LEU 232 HA -0.04 0.10 0.53 -0.75 4.35 4.18 3i6tB1 LEU 232 HB2 -0.07 -0.03 0.09 -0.04 1.64 1.58 3i6tB1 LEU 232 HB3 -0.09 0.14 0.10 -0.04 1.64 1.75 3i6tB1 LEU 232 HG -0.05 0.00 -0.16 -0.04 1.64 1.40 3i6tB1 LEU 232 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 3i6tB1 LEU 232 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.82 3i6tB1 MET 233 H -0.07 0.47 -0.09 -0.55 8.47 8.24 3i6tB1 MET 233 HA -0.04 -0.07 0.48 -0.75 4.52 4.14 3i6tB1 MET 233 HB2 -0.06 0.10 0.18 -0.04 2.15 2.33 3i6tB1 MET 233 HB3 -0.03 0.20 0.02 -0.04 2.03 2.18 3i6tB1 MET 233 HG2 -0.08 0.06 -0.05 -0.04 2.63 2.52 3i6tB1 MET 233 HG3 -0.07 -0.02 -0.09 -0.04 2.56 2.34 3i6tB1 MET 233 HE3 -0.02 0.02 -0.07 -0.04 2.10 1.99 3i6tB1 ALA 234 H -0.03 0.41 -0.18 -0.55 8.40 8.05 3i6tB1 ALA 234 HA -0.00 0.18 0.44 -0.75 4.34 4.21 3i6tB1 ALA 234 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 3i6tB1 ARG 235 H -0.02 0.32 -0.19 -0.55 8.46 8.02 3i6tB1 ARG 235 HA -0.01 0.08 0.39 -0.75 4.34 4.05 3i6tB1 ARG 235 HB2 -0.02 0.00 0.16 -0.04 1.90 2.00 3i6tB1 ARG 235 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 3i6tB1 ARG 235 HG2 -0.01 0.01 0.01 -0.04 1.67 1.64 3i6tB1 ARG 235 HG3 -0.01 0.18 0.06 -0.04 1.67 1.86 3i6tB1 ARG 235 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.12 3i6tB1 ARG 235 HD3 -0.02 -0.08 -0.03 -0.04 3.22 3.05 3i6tB1 ILE 236 H -0.02 0.57 -0.06 -0.55 8.25 8.18 3i6tB1 ILE 236 HA -0.01 -0.03 0.50 -0.75 4.18 3.89 3i6tB1 ILE 236 HB -0.02 0.11 0.16 -0.04 1.89 2.10 3i6tB1 ILE 236 HG12 -0.03 -0.08 -0.03 -0.04 1.49 1.31 3i6tB1 ILE 236 HG13 -0.03 0.12 0.03 -0.04 1.21 1.29 3i6tB1 ILE 236 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 3i6tB1 ILE 236 HD13 -0.05 -0.05 -0.15 -0.04 0.88 0.59 3i6tB1 ARG 237 H -0.00 0.69 -0.08 -0.55 8.46 8.52 3i6tB1 ARG 237 HA 0.01 -0.03 0.46 -0.75 4.34 4.02 3i6tB1 ARG 237 HB2 0.00 0.09 0.07 -0.04 1.90 2.03 3i6tB1 ARG 237 HB3 0.00 0.21 0.08 -0.04 1.80 2.05 3i6tB1 ARG 237 HG2 0.01 0.06 -0.22 -0.04 1.67 1.48 3i6tB1 ARG 237 HG3 0.01 -0.22 -0.03 -0.04 1.67 1.39 3i6tB1 ARG 237 HD2 0.01 -0.07 -0.46 -0.04 3.22 2.66 3i6tB1 ARG 237 HD3 0.01 0.06 -0.14 -0.04 3.22 3.10 3i6tB1 ASP 238 H 0.00 0.36 -0.26 -0.55 8.40 7.95 3i6tB1 ASP 238 HA 0.00 0.12 0.58 -0.75 4.63 4.58 3i6tB1 ASP 238 HB2 -0.00 0.04 0.11 -0.04 2.71 2.82 3i6tB1 ASP 238 HB3 0.00 -0.08 0.08 -0.04 2.70 2.65 3i6tB1 ALA 239 H 0.00 0.32 -0.35 -0.55 8.40 7.83 3i6tB1 ALA 239 HA 0.00 0.08 0.56 -0.75 4.34 4.23 3i6tB1 ALA 239 HB3 -0.00 -0.04 0.06 -0.04 1.41 1.39 3i6tB1 VAL 240 H 0.01 0.44 -0.07 -0.55 8.24 8.06 3i6tB1 VAL 240 HA 0.01 0.07 0.82 -0.75 4.13 4.27 3i6tB1 VAL 240 HB 0.02 0.14 0.01 -0.04 2.12 2.25 3i6tB1 VAL 240 HG13 0.03 -0.07 -0.09 -0.04 0.97 0.79 3i6tB1 VAL 240 HG23 0.01 -0.03 -0.16 -0.04 0.95 0.73 3i6tB1 ASP 241 H 0.01 0.07 0.12 -0.55 8.40 8.05 3i6tB1 ASP 241 HA 0.01 0.13 0.44 -0.75 4.63 4.46 3i6tB1 ASP 241 HB2 0.01 0.04 -0.02 -0.04 2.71 2.70 3i6tB1 ASP 241 HB3 0.01 -0.01 0.09 -0.04 2.70 2.74 3i6tB1 VAL 242 H 0.03 -0.08 -0.15 -0.55 8.24 7.49 3i6tB1 VAL 242 HA 0.03 0.15 0.33 -0.75 4.13 3.89 3i6tB1 VAL 242 HB 0.05 -0.15 0.00 -0.04 2.12 1.98 3i6tB1 VAL 242 HG13 0.06 0.05 -0.28 -0.04 0.97 0.76 3i6tB1 VAL 242 HG23 0.03 0.00 0.04 -0.04 0.95 0.98 3i6tB1 PRO 243 HA 0.04 0.09 0.59 -0.51 4.44 4.65 3i6tB1 PRO 243 HB2 0.13 -0.07 0.09 -0.04 2.28 2.39 3i6tB1 PRO 243 HB3 0.05 -0.02 0.04 -0.04 2.02 2.05 3i6tB1 PRO 243 HG2 0.07 0.10 0.15 -0.04 2.03 2.31 3i6tB1 PRO 243 HG3 0.04 0.05 0.13 -0.04 2.03 2.21 3i6tB1 PRO 243 HD2 0.06 0.24 0.15 -0.04 3.68 4.09 3i6tB1 PRO 243 HD3 0.04 0.14 0.22 -0.04 3.65 4.00 3i6tB1 LEU 244 H 0.03 0.19 0.26 -0.55 8.37 8.30 3i6tB1 LEU 244 HA 0.06 0.25 0.92 -0.75 4.35 4.82 3i6tB1 LEU 244 HB2 0.03 0.15 0.05 -0.04 1.64 1.83 3i6tB1 LEU 244 HB3 0.01 -0.10 0.26 -0.04 1.64 1.77 3i6tB1 LEU 244 HG 0.00 -0.10 -0.22 -0.04 1.64 1.28 3i6tB1 LEU 244 HD13 0.04 0.03 -0.01 -0.04 0.93 0.95 3i6tB1 LEU 244 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89 3i6tB1 LEU 245 H -0.01 0.67 0.29 -0.55 8.37 8.77 3i6tB1 LEU 245 HA -0.12 0.28 0.83 -0.75 4.35 4.58 3i6tB1 LEU 245 HB2 -0.57 0.08 -0.26 -0.04 1.64 0.85 3i6tB1 LEU 245 HB3 -0.32 -0.19 -0.14 -0.04 1.64 0.95 3i6tB1 LEU 245 HG -0.22 0.01 -0.46 -0.04 1.64 0.93 3i6tB1 LEU 245 HD13 -0.42 0.04 -0.40 -0.04 0.93 0.11 3i6tB1 LEU 245 HD23 -0.81 -0.01 -0.35 -0.04 0.89 -0.32 3i6tB1 ALA 246 H -0.05 0.76 0.31 -0.55 8.40 8.88 3i6tB1 ALA 246 HA -0.02 -0.04 0.72 -0.75 4.34 4.25 3i6tB1 ALA 246 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.39 3i6tB1 ASP 247 H -0.00 0.01 0.12 -0.55 8.40 7.98 3i6tB1 ASP 247 HA 0.04 0.31 0.83 -0.75 4.63 5.06 3i6tB1 ASP 247 HB2 0.07 0.06 -0.07 -0.04 2.71 2.72 3i6tB1 ASP 247 HB3 0.04 -0.16 0.17 -0.04 2.70 2.70 3i6tB1 GLU 248 H -0.10 0.11 0.12 -0.55 8.60 8.18 3i6tB1 GLU 248 HA -0.05 0.12 0.29 -0.75 4.29 3.90 3i6tB1 GLU 248 HB2 -0.21 -0.02 0.07 -0.04 2.09 1.88 3i6tB1 GLU 248 HB3 -0.23 0.07 0.07 -0.04 1.99 1.85 3i6tB1 GLU 248 HG2 -1.20 0.07 -0.01 -0.04 2.34 1.16 3i6tB1 GLU 248 HG3 -1.94 -0.01 -0.02 -0.04 2.34 0.32 3i6tB1 SER 249 H -0.01 -0.11 -0.36 -0.55 8.46 7.44 3i6tB1 SER 249 HA 0.01 0.13 0.54 -0.75 4.49 4.41 3i6tB1 SER 249 HB2 -0.02 -0.13 -0.03 -0.04 3.95 3.73 3i6tB1 SER 249 HB3 -0.07 0.07 -0.00 -0.04 3.93 3.89 3i6tB1 ILE 250 H 0.12 0.47 -0.44 -0.55 8.25 7.85 3i6tB1 ILE 250 HA 0.18 0.08 0.76 -0.75 4.18 4.45 3i6tB1 ILE 250 HB 0.07 -0.00 -0.06 -0.04 1.89 1.86 3i6tB1 ILE 250 HG12 0.12 0.13 -0.26 -0.04 1.49 1.43 3i6tB1 ILE 250 HG13 0.05 -0.19 -0.57 -0.04 1.21 0.46 3i6tB1 ILE 250 HG23 0.10 -0.01 -0.34 -0.04 0.93 0.63 3i6tB1 ILE 250 HD13 0.06 0.02 -0.15 -0.04 0.88 0.78 3i6tB1 PHE 251 H 0.37 0.06 0.03 -0.55 8.34 8.25 3i6tB1 PHE 251 HA 0.11 0.13 0.64 -0.75 4.62 4.75 3i6tB1 PHE 251 HB2 0.09 -0.08 0.12 -0.04 3.15 3.24 3i6tB1 PHE 251 HB3 0.09 0.22 -0.08 -0.04 3.06 3.26 3i6tB1 PHE 251 HD2 0.10 0.07 -0.10 -0.04 7.28 7.31 3i6tB1 PHE 251 HE2 0.11 0.00 0.04 -0.04 7.38 7.50 3i6tB1 PHE 251 HZ 0.31 0.09 -0.09 -0.04 7.32 7.59 3i6tB1 GLY 252 H 0.22 -0.05 0.09 -0.55 8.43 8.15 3i6tB1 GLY 252 HA2 0.11 0.28 0.82 -0.51 4.01 4.71 3i6tB1 GLY 252 HA3 0.13 0.08 0.29 -0.51 4.01 4.00 3i6tB1 PRO 253 HA 0.05 0.13 0.33 -0.51 4.44 4.44 3i6tB1 PRO 253 HB2 0.04 0.03 0.02 -0.04 2.28 2.33 3i6tB1 PRO 253 HB3 0.04 0.11 0.01 -0.04 2.02 2.14 3i6tB1 PRO 253 HG2 0.05 0.05 0.07 -0.04 2.03 2.16 3i6tB1 PRO 253 HG3 0.05 0.09 0.04 -0.04 2.03 2.17 3i6tB1 PRO 253 HD2 0.07 0.13 0.20 -0.04 3.68 4.04 3i6tB1 PRO 253 HD3 0.08 0.18 0.19 -0.04 3.65 4.05 3i6tB1 GLU 254 H 0.06 0.10 -0.20 -0.55 8.60 8.01 3i6tB1 GLU 254 HA 0.02 0.16 0.39 -0.75 4.29 4.10 3i6tB1 GLU 254 HB2 0.04 -0.07 0.05 -0.04 2.09 2.07 3i6tB1 GLU 254 HB3 0.02 0.07 0.01 -0.04 1.99 2.04 3i6tB1 GLU 254 HG2 0.02 0.07 0.00 -0.04 2.34 2.39 3i6tB1 GLU 254 HG3 0.02 0.05 -0.01 -0.04 2.34 2.35 3i6tB1 ASP 255 H 0.09 0.01 -0.17 -0.55 8.40 7.78 3i6tB1 ASP 255 HA 0.12 0.09 0.40 -0.75 4.63 4.49 3i6tB1 ASP 255 HB2 0.16 -0.02 0.13 -0.04 2.71 2.94 3i6tB1 ASP 255 HB3 0.20 0.19 0.07 -0.04 2.70 3.12 3i6tB1 MET 256 H 0.08 0.39 -0.19 -0.55 8.47 8.20 3i6tB1 MET 256 HA 0.08 0.07 0.28 -0.75 4.52 4.20 3i6tB1 MET 256 HB2 0.06 -0.04 -0.05 -0.04 2.15 2.08 3i6tB1 MET 256 HB3 0.05 0.05 0.03 -0.04 2.03 2.12 3i6tB1 MET 256 HG2 0.04 0.01 -0.07 -0.04 2.63 2.57 3i6tB1 MET 256 HG3 0.04 0.07 -0.20 -0.04 2.56 2.42 3i6tB1 MET 256 HE3 0.05 0.03 -0.09 -0.04 2.10 2.05 3i6tB1 ALA 257 H 0.02 0.47 -0.27 -0.55 8.40 8.07 3i6tB1 ALA 257 HA 0.00 0.05 0.31 -0.75 4.34 3.94 3i6tB1 ALA 257 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.42 3i6tB1 GLU 258 H -0.07 0.42 -0.15 -0.55 8.60 8.25 3i6tB1 GLU 258 HA -0.18 0.05 0.64 -0.75 4.29 4.06 3i6tB1 GLU 258 HB2 -0.17 0.10 0.14 -0.04 2.09 2.12 3i6tB1 GLU 258 HB3 -0.67 0.02 0.04 -0.04 1.99 1.34 3i6tB1 GLU 258 HG2 -0.56 -0.03 0.03 -0.04 2.34 1.74 3i6tB1 GLU 258 HG3 -0.20 0.00 0.10 -0.04 2.34 2.19 3i6tB1 HIS 259 H -0.01 0.42 -0.40 -0.55 8.41 7.87 3i6tB1 HIS 259 HA 0.01 0.12 0.88 -0.75 4.63 4.88 3i6tB1 HIS 259 HB2 0.02 0.09 0.10 -0.04 3.26 3.44 3i6tB1 HIS 259 HB3 0.01 -0.14 0.10 -0.04 3.20 3.13 3i6tB1 HIS 259 HD2 0.03 -0.01 0.05 -0.04 6.97 6.99 3i6tB1 HIS 259 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.65 3i6tB1 PRO 260 HA 0.04 0.13 0.33 -0.51 4.44 4.44 3i6tB1 PRO 260 HB2 0.02 0.03 -0.04 -0.04 2.28 2.24 3i6tB1 PRO 260 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 3i6tB1 PRO 260 HG2 0.02 -0.05 0.01 -0.04 2.03 1.97 3i6tB1 PRO 260 HG3 0.00 0.06 0.01 -0.04 2.03 2.05 3i6tB1 PRO 260 HD2 0.01 0.11 -0.07 -0.04 3.68 3.70 3i6tB1 PRO 260 HD3 -0.02 0.29 -0.47 -0.04 3.65 3.41 3i6tB1 GLU 261 H 0.05 0.05 -0.27 -0.55 8.60 7.89 3i6tB1 GLU 261 HA 0.02 0.37 0.93 -0.75 4.29 4.86 3i6tB1 GLU 261 HB2 0.02 -0.06 0.02 -0.04 2.09 2.04 3i6tB1 GLU 261 HB3 0.02 0.04 0.13 -0.04 1.99 2.14 3i6tB1 GLU 261 HG2 0.02 -0.07 -0.18 -0.04 2.34 2.07 3i6tB1 GLU 261 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.25 3i6tB1 ILE 262 H 0.04 0.28 -0.20 -0.55 8.25 7.82 3i6tB1 ILE 262 HA 0.01 0.06 0.25 -0.75 4.18 3.74 3i6tB1 ILE 262 HB -0.02 -0.10 0.06 -0.04 1.89 1.78 3i6tB1 ILE 262 HG12 0.05 0.29 0.00 -0.04 1.49 1.79 3i6tB1 ILE 262 HG13 0.01 0.01 -0.27 -0.04 1.21 0.91 3i6tB1 ILE 262 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.84 3i6tB1 ILE 262 HD13 -0.05 -0.05 -0.10 -0.04 0.88 0.65 3i6tB1 ALA 263 H 0.01 0.28 -0.23 -0.55 8.40 7.91 3i6tB1 ALA 263 HA 0.00 0.14 0.63 -0.75 4.34 4.36 3i6tB1 ALA 263 HB3 -0.01 0.03 -0.13 -0.04 1.41 1.26 3i6tB1 ASP 264 H -0.00 0.44 0.37 -0.55 8.40 8.66 3i6tB1 ASP 264 HA 0.01 0.22 0.78 -0.75 4.63 4.88 3i6tB1 ASP 264 HB2 0.01 -0.06 0.19 -0.04 2.71 2.81 3i6tB1 ASP 264 HB3 0.01 0.05 0.20 -0.04 2.70 2.91 3i6tB1 GLY 265 H -0.03 0.25 0.17 -0.55 8.43 8.27 3i6tB1 GLY 265 HA2 -0.01 0.23 0.55 -0.51 4.01 4.26 3i6tB1 GLY 265 HA3 -0.05 -0.02 0.24 -0.51 4.01 3.67 3i6tB1 VAL 266 H -0.03 0.66 0.19 -0.55 8.24 8.52 3i6tB1 VAL 266 HA -0.03 0.00 1.01 -0.75 4.13 4.36 3i6tB1 VAL 266 HB 0.02 0.00 -0.15 -0.04 2.12 1.95 3i6tB1 VAL 266 HG13 0.02 -0.01 -0.26 -0.04 0.97 0.68 3i6tB1 VAL 266 HG23 0.02 0.07 -0.04 -0.04 0.95 0.95 3i6tB1 SER 267 H -0.00 0.71 0.28 -0.55 8.46 8.90 3i6tB1 SER 267 HA 0.11 0.13 0.83 -0.75 4.49 4.81 3i6tB1 SER 267 HB2 0.09 -0.02 -0.02 -0.04 3.95 3.96 3i6tB1 SER 267 HB3 0.07 -0.03 0.19 -0.04 3.93 4.12 3i6tB1 ILE 268 H -0.01 0.82 0.36 -0.55 8.25 8.88 3i6tB1 ILE 268 HA 0.01 0.15 0.68 -0.75 4.18 4.27 3i6tB1 ILE 268 HB -0.02 0.03 0.15 -0.04 1.89 2.01 3i6tB1 ILE 268 HG12 0.02 -0.00 -0.05 -0.04 1.49 1.41 3i6tB1 ILE 268 HG13 0.01 0.02 -0.08 -0.04 1.21 1.13 3i6tB1 ILE 268 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 3i6tB1 ILE 268 HD13 0.03 0.05 -0.20 -0.04 0.88 0.71 3i6tB1 LYS 269 H -0.00 0.35 0.12 -0.55 8.42 8.34 3i6tB1 LYS 269 HA 0.01 0.32 0.77 -0.75 4.32 4.67 3i6tB1 LYS 269 HB2 -0.08 -0.00 -0.00 -0.04 1.87 1.74 3i6tB1 LYS 269 HB3 -0.06 -0.18 -0.13 -0.04 1.79 1.38 3i6tB1 LYS 269 HG2 -0.03 0.08 -0.67 -0.04 1.46 0.81 3i6tB1 LYS 269 HG3 -0.00 0.06 -0.62 -0.04 1.46 0.85 3i6tB1 LYS 269 HD2 -0.04 0.02 -0.22 -0.04 1.69 1.41 3i6tB1 LYS 269 HD3 -0.12 -0.08 -0.39 -0.04 1.68 1.04 3i6tB1 LYS 269 HE2 0.03 -0.12 -0.12 -0.04 2.99 2.74 3i6tB1 LYS 269 HE3 0.12 0.02 -0.17 -0.04 2.99 2.92 3i6tB1 ILE 270 H 0.04 0.28 0.07 -0.55 8.25 8.09 3i6tB1 ILE 270 HA 0.04 0.20 0.46 -0.75 4.18 4.12 3i6tB1 ILE 270 HB 0.04 -0.08 -0.09 -0.04 1.89 1.72 3i6tB1 ILE 270 HG12 0.01 -0.04 0.04 -0.04 1.49 1.47 3i6tB1 ILE 270 HG13 0.01 -0.01 -0.24 -0.04 1.21 0.93 3i6tB1 ILE 270 HG23 0.05 0.07 -0.09 -0.04 0.93 0.91 3i6tB1 ILE 270 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.77 3i6tB1 MET 271 H -0.02 0.07 -0.30 -0.55 8.47 7.68 3i6tB1 MET 271 HA 0.02 0.12 0.32 -0.75 4.52 4.22 3i6tB1 MET 271 HB2 -0.10 0.03 -0.11 -0.04 2.15 1.93 3i6tB1 MET 271 HB3 -0.04 -0.01 -0.07 -0.04 2.03 1.87 3i6tB1 MET 271 HG2 -0.03 -0.03 -0.02 -0.04 2.63 2.50 3i6tB1 MET 271 HG3 -0.04 0.09 -0.02 -0.04 2.56 2.54 3i6tB1 MET 271 HE3 -0.03 0.00 -0.11 -0.04 2.10 1.92 3i6tB1 LYS 272 H -0.08 0.18 -0.39 -0.55 8.42 7.58 3i6tB1 LYS 272 HA -0.09 0.09 0.78 -0.75 4.32 4.34 3i6tB1 LYS 272 HB2 -0.15 0.13 0.14 -0.04 1.87 1.94 3i6tB1 LYS 272 HB3 -0.48 0.00 0.04 -0.04 1.79 1.31 3i6tB1 LYS 272 HG2 -0.83 -0.04 -0.09 -0.04 1.46 0.46 3i6tB1 LYS 272 HG3 -0.28 -0.16 -0.11 -0.04 1.46 0.87 3i6tB1 LYS 272 HD2 -0.67 0.08 -0.14 -0.04 1.69 0.92 3i6tB1 LYS 272 HD3 0.02 -0.15 -0.20 -0.04 1.68 1.31 3i6tB1 LYS 272 HE2 -0.04 -0.21 -0.09 -0.04 2.99 2.60 3i6tB1 LYS 272 HE3 -0.09 0.11 0.13 -0.04 2.99 3.10 3i6tB1 SER 273 H 0.03 0.36 0.04 -0.55 8.46 8.33 3i6tB1 SER 273 HA 0.12 0.14 0.37 -0.75 4.49 4.37 3i6tB1 SER 273 HB2 0.07 -0.11 -0.17 -0.04 3.95 3.70 3i6tB1 SER 273 HB3 0.06 0.12 0.07 -0.04 3.93 4.13 3i6tB1 GLY 274 H 0.09 0.20 -0.44 -0.55 8.43 7.73 3i6tB1 GLY 274 HA2 0.09 0.21 0.31 -0.51 4.01 4.11 3i6tB1 GLY 274 HA3 0.10 0.12 0.48 -0.51 4.01 4.20 3i6tB1 GLY 275 H 0.07 0.24 -0.04 -0.55 8.43 8.17 3i6tB1 GLY 275 HA2 0.10 0.02 0.26 -0.51 4.01 3.88 3i6tB1 GLY 275 HA3 0.12 0.21 0.77 -0.51 4.01 4.61 3i6tB1 LEU 276 H 0.16 0.19 0.09 -0.55 8.37 8.27 3i6tB1 LEU 276 HA 0.04 0.09 0.39 -0.75 4.35 4.11 3i6tB1 LEU 276 HB2 -0.15 0.05 0.05 -0.04 1.64 1.55 3i6tB1 LEU 276 HB3 -0.09 0.12 0.02 -0.04 1.64 1.66 3i6tB1 LEU 276 HG 0.11 -0.02 -0.03 -0.04 1.64 1.67 3i6tB1 LEU 276 HD13 -0.14 0.04 -0.01 -0.04 0.93 0.78 3i6tB1 LEU 276 HD23 0.05 -0.04 -0.11 -0.04 0.89 0.74 3i6tB1 THR 277 H 0.17 0.08 -0.01 -0.55 8.28 7.98 3i6tB1 THR 277 HA 0.05 0.19 0.37 -0.75 4.39 4.25 3i6tB1 THR 277 HB 0.10 -0.01 0.02 -0.04 4.32 4.39 3i6tB1 THR 277 HG23 0.06 0.03 -0.03 -0.04 1.22 1.24 3i6tB1 ARG 278 H 0.09 0.07 -0.38 -0.55 8.46 7.68 3i6tB1 ARG 278 HA 0.06 0.09 0.31 -0.75 4.34 4.04 3i6tB1 ARG 278 HB2 0.08 0.06 -0.14 -0.04 1.90 1.86 3i6tB1 ARG 278 HB3 0.07 -0.01 0.02 -0.04 1.80 1.84 3i6tB1 ARG 278 HG2 0.06 -0.02 0.01 -0.04 1.67 1.67 3i6tB1 ARG 278 HG3 0.07 -0.09 -0.08 -0.04 1.67 1.53 3i6tB1 ARG 278 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.21 3i6tB1 ARG 278 HD3 0.08 0.03 -0.08 -0.04 3.22 3.20 3i6tB1 ALA 279 H 0.06 0.31 -0.33 -0.55 8.40 7.89 3i6tB1 ALA 279 HA 0.05 0.01 0.48 -0.75 4.34 4.12 3i6tB1 ALA 279 HB3 0.04 0.02 0.00 -0.04 1.41 1.44 3i6tB1 GLN 280 H 0.04 0.49 -0.19 -0.55 8.47 8.26 3i6tB1 GLN 280 HA 0.03 0.03 0.32 -0.75 4.36 3.98 3i6tB1 GLN 280 HB2 0.03 0.13 0.17 -0.04 2.15 2.44 3i6tB1 GLN 280 HB3 0.03 0.02 0.00 -0.04 2.02 2.02 3i6tB1 GLN 280 HG2 0.02 0.02 -0.02 -0.04 2.40 2.38 3i6tB1 GLN 280 HG3 0.01 0.07 0.05 -0.04 2.39 2.48 3i6tB1 GLN 280 HE21 0.03 0.52 0.15 -0.04 6.97 7.63 3i6tB1 GLN 280 HE22 0.03 0.00 -0.13 -0.04 7.69 7.55 3i6tB1 THR 281 H 0.04 0.39 -0.19 -0.55 8.28 7.98 3i6tB1 THR 281 HA 0.03 0.05 0.37 -0.75 4.39 4.09 3i6tB1 THR 281 HB 0.04 0.04 0.14 -0.04 4.32 4.49 3i6tB1 THR 281 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 3i6tB1 VAL 282 H 0.04 0.55 -0.11 -0.55 8.24 8.18 3i6tB1 VAL 282 HA 0.04 -0.01 0.41 -0.75 4.13 3.81 3i6tB1 VAL 282 HB 0.04 0.10 0.07 -0.04 2.12 2.30 3i6tB1 VAL 282 HG13 0.04 0.00 -0.26 -0.04 0.97 0.72 3i6tB1 VAL 282 HG23 0.06 0.07 -0.18 -0.04 0.95 0.86 3i6tB1 ALA 283 H 0.03 0.52 -0.23 -0.55 8.40 8.18 3i6tB1 ALA 283 HA 0.02 0.01 0.25 -0.75 4.34 3.87 3i6tB1 ALA 283 HB3 0.02 0.01 -0.03 -0.04 1.41 1.37 3i6tB1 ARG 284 H 0.02 0.54 -0.14 -0.55 8.46 8.34 3i6tB1 ARG 284 HA 0.02 0.02 0.45 -0.75 4.34 4.08 3i6tB1 ARG 284 HB2 0.02 0.05 0.13 -0.04 1.90 2.06 3i6tB1 ARG 284 HB3 0.02 -0.03 -0.00 -0.04 1.80 1.75 3i6tB1 ARG 284 HG2 0.02 -0.02 0.02 -0.04 1.67 1.64 3i6tB1 ARG 284 HG3 0.02 0.05 0.04 -0.04 1.67 1.74 3i6tB1 ARG 284 HD2 0.02 -0.05 -0.21 -0.04 3.22 2.94 3i6tB1 ARG 284 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 3i6tB1 MET 285 H 0.02 0.57 -0.14 -0.55 8.47 8.38 3i6tB1 MET 285 HA 0.02 0.01 0.42 -0.75 4.52 4.22 3i6tB1 MET 285 HB2 0.03 0.09 0.16 -0.04 2.15 2.38 3i6tB1 MET 285 HB3 0.02 -0.01 -0.06 -0.04 2.03 1.95 3i6tB1 MET 285 HG2 0.02 -0.03 -0.00 -0.04 2.63 2.58 3i6tB1 MET 285 HG3 0.02 0.10 0.04 -0.04 2.56 2.69 3i6tB1 MET 285 HE3 0.02 -0.01 -0.10 -0.04 2.10 1.97 3i6tB1 ALA 286 H 0.02 0.53 -0.16 -0.55 8.40 8.24 3i6tB1 ALA 286 HA 0.02 0.02 0.35 -0.75 4.34 3.97 3i6tB1 ALA 286 HB3 0.02 0.02 -0.04 -0.04 1.41 1.37 3i6tB1 ALA 287 H 0.02 0.54 -0.08 -0.55 8.40 8.34 3i6tB1 ALA 287 HA 0.01 0.12 0.41 -0.75 4.34 4.13 3i6tB1 ALA 287 HB3 0.01 -0.01 0.13 -0.04 1.41 1.50 3i6tB1 ALA 288 H 0.02 0.42 -0.34 -0.55 8.40 7.95 3i6tB1 ALA 288 HA 0.01 -0.02 0.32 -0.75 4.34 3.89 3i6tB1 ALA 288 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3i6tB1 ARG 289 H 0.01 0.36 -0.34 -0.55 8.46 7.94 3i6tB1 ARG 289 HA 0.01 0.17 0.96 -0.75 4.34 4.72 3i6tB1 ARG 289 HB2 0.01 0.09 0.11 -0.04 1.90 2.07 3i6tB1 ARG 289 HB3 0.01 -0.03 0.18 -0.04 1.80 1.92 3i6tB1 ARG 289 HG2 0.01 -0.01 0.03 -0.04 1.67 1.66 3i6tB1 ARG 289 HG3 0.01 -0.04 -0.20 -0.04 1.67 1.40 3i6tB1 ARG 289 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 3i6tB1 ARG 289 HD3 0.01 -0.07 -0.02 -0.04 3.22 3.10 3i6tB1 GLY 290 H 0.01 0.43 -0.16 -0.55 8.43 8.17 3i6tB1 GLY 290 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 3i6tB1 GLY 290 HA3 0.01 0.04 0.62 -0.51 4.01 4.17 3i6tB1 LEU 291 H 0.01 0.51 0.00 -0.55 8.37 8.35 3i6tB1 LEU 291 HA 0.01 0.29 0.91 -0.75 4.35 4.81 3i6tB1 LEU 291 HB2 0.01 -0.14 -0.01 -0.04 1.64 1.47 3i6tB1 LEU 291 HB3 0.01 -0.12 -0.17 -0.04 1.64 1.31 3i6tB1 LEU 291 HG 0.01 0.01 -0.06 -0.04 1.64 1.56 3i6tB1 LEU 291 HD13 0.02 0.02 -0.05 -0.04 0.93 0.87 3i6tB1 LEU 291 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 3i6tB1 SER 292 H 0.01 0.54 0.42 -0.55 8.46 8.88 3i6tB1 SER 292 HA 0.02 0.13 0.40 -0.75 4.49 4.29 3i6tB1 SER 292 HB2 -0.01 -0.07 0.04 -0.04 3.95 3.88 3i6tB1 SER 292 HB3 0.02 -0.06 -0.05 -0.04 3.93 3.80 3i6tB1 ALA 293 H 0.04 0.27 0.29 -0.55 8.40 8.46 3i6tB1 ALA 293 HA 0.03 0.19 0.90 -0.75 4.34 4.70 3i6tB1 ALA 293 HB3 0.02 0.07 -0.02 -0.04 1.41 1.44 3i6tB1 TYR 294 H 0.08 0.49 0.36 -0.55 8.29 8.67 3i6tB1 TYR 294 HA -0.01 0.14 0.84 -0.75 4.56 4.77 3i6tB1 TYR 294 HB2 -0.06 0.08 -0.21 -0.04 3.06 2.82 3i6tB1 TYR 294 HB3 -0.14 -0.05 -0.03 -0.04 2.98 2.72 3i6tB1 TYR 294 HD2 0.02 -0.01 -0.28 -0.04 7.15 6.84 3i6tB1 TYR 294 HE2 0.07 0.00 -0.33 -0.04 6.85 6.54 3i6tB1 GLY 295 H -0.40 0.75 0.16 -0.55 8.43 8.40 3i6tB1 GLY 295 HA2 -0.23 0.12 0.68 -0.51 4.01 4.08 3i6tB1 GLY 295 HA3 -0.40 0.03 0.45 -0.51 4.01 3.57 3i6tB1 GLY 296 H -0.24 0.37 0.20 -0.55 8.43 8.22 3i6tB1 GLY 296 HA2 -0.30 0.07 0.39 -0.51 4.01 3.66 3i6tB1 GLY 296 HA3 -0.06 -0.03 0.17 -0.51 4.01 3.58 3i6tB1 ASP 297 H -0.04 0.25 0.14 -0.55 8.40 8.21 3i6tB1 ASP 297 HA 0.01 -0.01 0.37 -0.75 4.63 4.24 3i6tB1 ASP 297 HB2 0.16 -0.15 0.13 -0.04 2.71 2.81 3i6tB1 ASP 297 HB3 0.20 0.10 -0.32 -0.04 2.70 2.65 3i6tB1 MET 298 H -0.08 0.04 0.06 -0.55 8.47 7.94 3i6tB1 MET 298 HA -0.32 0.21 0.71 -0.75 4.52 4.37 3i6tB1 MET 298 HB2 -0.11 -0.03 -0.03 -0.04 2.15 1.94 3i6tB1 MET 298 HB3 -0.13 0.02 0.09 -0.04 2.03 1.97 3i6tB1 MET 298 HG2 -0.16 -0.15 -0.18 -0.04 2.63 2.09 3i6tB1 MET 298 HG3 -0.16 0.05 -0.05 -0.04 2.56 2.36 3i6tB1 MET 298 HE3 -0.41 0.00 0.01 -0.04 2.10 1.66 3i6tB1 PHE 299 H -0.21 0.17 0.01 -0.55 8.34 7.76 3i6tB1 PHE 299 HA -0.14 0.10 0.68 -0.75 4.62 4.50 3i6tB1 PHE 299 HB2 -0.26 0.01 0.14 -0.04 3.15 3.00 3i6tB1 PHE 299 HB3 -0.08 0.05 0.01 -0.04 3.06 3.00 3i6tB1 PHE 299 HD2 -0.57 -0.02 -0.04 -0.04 7.28 6.61 3i6tB1 PHE 299 HE2 -1.23 0.01 -0.11 -0.04 7.38 6.01 3i6tB1 PHE 299 HZ -0.29 0.04 -0.13 -0.04 7.32 6.90 3i6tB1 GLU 300 H -0.05 0.31 0.10 -0.55 8.60 8.41 3i6tB1 GLU 300 HA -0.09 0.10 0.30 -0.75 4.29 3.83 3i6tB1 GLU 300 HB2 0.00 0.07 -0.03 -0.04 2.09 2.09 3i6tB1 GLU 300 HB3 -0.30 0.03 -0.07 -0.04 1.99 1.61 3i6tB1 GLU 300 HG2 -0.08 -0.03 -0.13 -0.04 2.34 2.06 3i6tB1 GLU 300 HG3 -0.07 -0.08 -0.35 -0.04 2.34 1.80 3i6tB1 ALA 301 H -0.24 0.03 0.07 -0.55 8.40 7.71 3i6tB1 ALA 301 HA -0.36 0.31 0.76 -0.75 4.34 4.29 3i6tB1 ALA 301 HB3 -0.21 0.00 0.08 -0.04 1.41 1.24 3i6tB1 GLY 302 H -0.28 0.16 0.16 -0.55 8.43 7.93 3i6tB1 GLY 302 HA2 -0.64 0.12 0.28 -0.51 4.01 3.26 3i6tB1 GLY 302 HA3 -0.17 0.14 0.31 -0.51 4.01 3.78 3i6tB1 LEU 303 H -0.21 0.01 -0.26 -0.55 8.37 7.37 3i6tB1 LEU 303 HA -0.07 0.21 0.47 -0.75 4.35 4.20 3i6tB1 LEU 303 HB2 -0.13 0.06 -0.03 -0.04 1.64 1.50 3i6tB1 LEU 303 HB3 -0.12 -0.11 -0.01 -0.04 1.64 1.36 3i6tB1 LEU 303 HG -0.04 -0.07 -0.32 -0.04 1.64 1.17 3i6tB1 LEU 303 HD13 -0.02 0.05 -0.11 -0.04 0.93 0.82 3i6tB1 LEU 303 HD23 -0.02 0.01 -0.24 -0.04 0.89 0.60 3i6tB1 ALA 304 H -0.20 0.03 -0.16 -0.55 8.40 7.52 3i6tB1 ALA 304 HA -0.10 0.09 0.49 -0.75 4.34 4.07 3i6tB1 ALA 304 HB3 -0.15 0.02 0.01 -0.04 1.41 1.25 3i6tB1 HIS 305 H -0.44 0.38 -0.20 -0.55 8.41 7.60 3i6tB1 HIS 305 HA -0.96 0.00 0.29 -0.75 4.63 3.21 3i6tB1 HIS 305 HB2 -0.98 0.08 0.08 -0.04 3.26 2.40 3i6tB1 HIS 305 HB3 -1.18 0.11 -0.05 -0.04 3.20 2.03 3i6tB1 HIS 305 HD2 -1.08 0.10 -0.16 -0.04 6.97 5.78 3i6tB1 HIS 305 HE1 -0.21 0.05 -0.05 -0.04 7.75 7.50 3i6tB1 LEU 306 H -0.06 0.47 -0.26 -0.55 8.37 7.97 3i6tB1 LEU 306 HA 0.24 0.10 0.50 -0.75 4.35 4.44 3i6tB1 LEU 306 HB2 0.07 -0.00 0.20 -0.04 1.64 1.87 3i6tB1 LEU 306 HB3 0.22 0.07 0.11 -0.04 1.64 2.00 3i6tB1 LEU 306 HG 0.33 0.06 0.13 -0.04 1.64 2.12 3i6tB1 LEU 306 HD13 0.10 -0.05 -0.06 -0.04 0.93 0.88 3i6tB1 LEU 306 HD23 0.24 0.06 0.08 -0.04 0.89 1.23 3i6tB1 ALA 307 H -0.04 0.39 -0.13 -0.55 8.40 8.08 3i6tB1 ALA 307 HA 0.05 0.05 0.45 -0.75 4.34 4.13 3i6tB1 ALA 307 HB3 -0.01 -0.00 0.14 -0.04 1.41 1.49 3i6tB1 GLY 308 H -0.21 0.51 -0.09 -0.55 8.43 8.10 3i6tB1 GLY 308 HA2 0.06 -0.03 0.49 -0.51 4.01 4.02 3i6tB1 GLY 308 HA3 -0.16 0.02 0.30 -0.51 4.01 3.66 3i6tB1 ALA 309 H -0.16 0.54 -0.14 -0.55 8.40 8.09 3i6tB1 ALA 309 HA 0.28 0.01 0.33 -0.75 4.34 4.21 3i6tB1 ALA 309 HB3 0.14 0.02 0.06 -0.04 1.41 1.58 3i6tB1 HIS 310 H 0.22 0.60 -0.06 -0.55 8.41 8.63 3i6tB1 HIS 310 HA 0.23 0.09 0.48 -0.75 4.63 4.68 3i6tB1 HIS 310 HB2 0.06 0.05 0.12 -0.04 3.26 3.46 3i6tB1 HIS 310 HB3 0.11 -0.07 -0.16 -0.04 3.20 3.04 3i6tB1 HIS 310 HD2 0.08 0.14 0.08 -0.04 6.97 7.23 3i6tB1 HIS 310 HE1 -0.02 0.14 -0.03 -0.04 7.75 7.79 3i6tB1 MET 311 H 0.13 0.48 -0.15 -0.55 8.47 8.38 3i6tB1 MET 311 HA 0.05 0.04 0.48 -0.75 4.52 4.34 3i6tB1 MET 311 HB2 0.04 -0.07 0.12 -0.04 2.15 2.20 3i6tB1 MET 311 HB3 0.08 0.07 0.16 -0.04 2.03 2.30 3i6tB1 MET 311 HG2 0.02 0.06 0.00 -0.04 2.63 2.67 3i6tB1 MET 311 HG3 0.03 -0.14 0.03 -0.04 2.56 2.45 3i6tB1 MET 311 HE3 0.07 -0.02 -0.09 -0.04 2.10 2.02 3i6tB1 ILE 312 H 0.12 0.59 -0.11 -0.55 8.25 8.30 3i6tB1 ILE 312 HA 0.04 0.03 0.38 -0.75 4.18 3.87 3i6tB1 ILE 312 HB 0.12 0.04 0.08 -0.04 1.89 2.08 3i6tB1 ILE 312 HG12 0.03 -0.03 -0.03 -0.04 1.49 1.42 3i6tB1 ILE 312 HG13 0.13 0.04 0.04 -0.04 1.21 1.38 3i6tB1 ILE 312 HG23 0.01 0.01 -0.11 -0.04 0.93 0.79 3i6tB1 ILE 312 HD13 0.01 -0.04 -0.07 -0.04 0.88 0.74 3i6tB1 ALA 313 H 0.04 0.56 -0.16 -0.55 8.40 8.28 3i6tB1 ALA 313 HA -0.10 0.03 0.36 -0.75 4.34 3.88 3i6tB1 ALA 313 HB3 -0.19 0.00 0.12 -0.04 1.41 1.30 3i6tB1 ALA 314 H 0.04 0.35 -0.44 -0.55 8.40 7.81 3i6tB1 ALA 314 HA -0.01 0.17 0.73 -0.75 4.34 4.47 3i6tB1 ALA 314 HB3 0.10 0.00 0.07 -0.04 1.41 1.55 3i6tB1 THR 315 H -0.00 0.54 -0.42 -0.55 8.28 7.84 3i6tB1 THR 315 HA 0.01 0.19 0.89 -0.75 4.39 4.72 3i6tB1 THR 315 HB 0.02 -0.04 0.14 -0.04 4.32 4.40 3i6tB1 THR 315 HG23 0.02 -0.07 -0.08 -0.04 1.22 1.05 3i6tB1 PRO 316 HA -0.01 0.13 0.26 -0.51 4.44 4.31 3i6tB1 PRO 316 HB2 0.00 0.01 -0.08 -0.04 2.28 2.17 3i6tB1 PRO 316 HB3 -0.01 0.04 0.06 -0.04 2.02 2.07 3i6tB1 PRO 316 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 3i6tB1 PRO 316 HG3 -0.01 0.07 0.00 -0.04 2.03 2.05 3i6tB1 PRO 316 HD2 0.01 0.06 0.22 -0.04 3.68 3.92 3i6tB1 PRO 316 HD3 -0.00 0.32 -0.16 -0.04 3.65 3.77 3i6tB1 GLU 317 H 0.01 0.06 -0.36 -0.55 8.60 7.76 3i6tB1 GLU 317 HA 0.01 0.10 0.39 -0.75 4.29 4.03 3i6tB1 GLU 317 HB2 0.02 -0.07 -0.17 -0.04 2.09 1.83 3i6tB1 GLU 317 HB3 0.02 0.08 -0.06 -0.04 1.99 1.98 3i6tB1 GLU 317 HG2 0.02 0.02 -0.07 -0.04 2.34 2.27 3i6tB1 GLU 317 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 3i6tB1 ILE 318 H 0.01 0.49 -0.34 -0.55 8.25 7.86 3i6tB1 ILE 318 HA 0.02 0.02 0.65 -0.75 4.18 4.12 3i6tB1 ILE 318 HB 0.01 0.19 0.14 -0.04 1.89 2.19 3i6tB1 ILE 318 HG12 0.01 -0.08 -0.19 -0.04 1.49 1.19 3i6tB1 ILE 318 HG13 0.02 -0.02 -0.16 -0.04 1.21 1.01 3i6tB1 ILE 318 HG23 -0.02 -0.06 -0.26 -0.04 0.93 0.55 3i6tB1 ILE 318 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 3i6tB1 THR 319 H 0.05 0.28 0.31 -0.55 8.28 8.37 3i6tB1 THR 319 HA 0.02 0.24 0.86 -0.75 4.39 4.76 3i6tB1 THR 319 HB 0.03 -0.03 0.12 -0.04 4.32 4.40 3i6tB1 THR 319 HG23 0.02 0.02 -0.18 -0.04 1.22 1.04 3i6tB1 LEU 320 H 0.10 0.24 0.23 -0.55 8.37 8.39 3i6tB1 LEU 320 HA 0.11 0.21 0.54 -0.75 4.35 4.45 3i6tB1 LEU 320 HB2 0.31 -0.05 0.08 -0.04 1.64 1.93 3i6tB1 LEU 320 HB3 0.31 -0.04 0.07 -0.04 1.64 1.94 3i6tB1 LEU 320 HG 0.10 -0.01 -0.05 -0.04 1.64 1.64 3i6tB1 LEU 320 HD13 0.10 -0.03 -0.23 -0.04 0.93 0.73 3i6tB1 LEU 320 HD23 0.11 0.04 -0.07 -0.04 0.89 0.92 3i6tB1 GLY 321 H 0.05 0.11 -0.45 -0.55 8.43 7.59 3i6tB1 GLY 321 HA2 -0.02 0.08 0.31 -0.51 4.01 3.86 3i6tB1 GLY 321 HA3 0.05 0.18 0.65 -0.51 4.01 4.38 3i6tB1 CYS 322 H -0.13 0.69 0.29 -0.55 8.50 8.81 3i6tB1 CYS 322 HA -0.63 0.26 0.87 -0.75 4.58 4.33 3i6tB1 CYS 322 HB2 -1.43 -0.07 0.12 -0.04 2.97 1.55 3i6tB1 CYS 322 HB3 -0.41 0.05 -0.15 -0.04 2.97 2.42 3i6tB1 GLU 323 H -0.73 0.38 0.09 -0.55 8.60 7.79 3i6tB1 GLU 323 HA -0.01 0.36 0.95 -0.75 4.29 4.83 3i6tB1 GLU 323 HB2 0.21 -0.05 0.09 -0.04 2.09 2.30 3i6tB1 GLU 323 HB3 0.13 0.08 -0.18 -0.04 1.99 1.97 3i6tB1 GLU 323 HG2 -0.25 0.22 0.06 -0.04 2.34 2.34 3i6tB1 GLU 323 HG3 -0.04 -0.10 0.01 -0.04 2.34 2.17 3i6tB1 PHE 324 H -0.36 0.25 -0.24 -0.55 8.34 7.44 3i6tB1 PHE 324 HA -0.72 -0.01 0.52 -0.75 4.62 3.65 3i6tB1 PHE 324 HB2 -0.06 0.13 0.10 -0.04 3.15 3.27 3i6tB1 PHE 324 HB3 -0.92 -0.09 0.09 -0.04 3.06 2.09 3i6tB1 PHE 324 HD2 -0.08 0.01 -0.10 -0.04 7.28 7.07 3i6tB1 PHE 324 HE2 -0.03 0.08 -0.19 -0.04 7.38 7.19 3i6tB1 PHE 324 HZ -0.04 0.03 -0.09 -0.04 7.32 7.18 3i6tB1 TYR 325 H -0.27 0.46 -0.01 -0.55 8.29 7.92 3i6tB1 TYR 325 HA 0.17 0.26 0.62 -0.75 4.56 4.86 3i6tB1 TYR 325 HB2 0.21 0.02 0.01 -0.04 3.06 3.26 3i6tB1 TYR 325 HB3 0.05 0.29 -0.09 -0.04 2.98 3.19 3i6tB1 TYR 325 HD2 0.06 0.10 -0.11 -0.04 7.15 7.15 3i6tB1 TYR 325 HE2 -0.10 0.04 -0.07 -0.04 6.85 6.67 3i6tB1 GLN 326 H -0.32 0.12 0.02 -0.55 8.47 7.73 3i6tB1 GLN 326 HA 0.01 0.11 0.18 -0.75 4.36 3.91 3i6tB1 GLN 326 HB2 0.03 0.04 0.12 -0.04 2.15 2.29 3i6tB1 GLN 326 HB3 0.16 0.05 -0.03 -0.04 2.02 2.16 3i6tB1 GLN 326 HG2 0.06 0.00 0.00 -0.04 2.40 2.42 3i6tB1 GLN 326 HG3 -0.57 0.02 -0.03 -0.04 2.39 1.78 3i6tB1 GLN 326 HE21 -0.44 0.07 -0.07 -0.04 6.97 6.49 3i6tB1 GLN 326 HE22 -0.66 -0.04 -0.11 -0.04 7.69 6.84 3i6tB1 ALA 327 H 0.43 0.08 -0.20 -0.55 8.40 8.17 3i6tB1 ALA 327 HA -0.03 0.05 0.40 -0.75 4.34 4.01 3i6tB1 ALA 327 HB3 -0.07 -0.02 -0.04 -0.04 1.41 1.24 3i6tB1 THR 328 H 0.15 0.05 -0.53 -0.55 8.28 7.40 3i6tB1 THR 328 HA -0.04 0.14 0.49 -0.75 4.39 4.23 3i6tB1 THR 328 HB -0.04 0.05 0.04 -0.04 4.32 4.33 3i6tB1 THR 328 HG23 -0.67 0.01 -0.12 -0.04 1.22 0.40 3i6tB1 TYR 329 H 0.29 0.33 0.04 -0.55 8.29 8.40 3i6tB1 TYR 329 HA 0.13 0.27 0.77 -0.75 4.56 4.97 3i6tB1 TYR 329 HB2 0.31 -0.02 -0.00 -0.04 3.06 3.31 3i6tB1 TYR 329 HB3 0.16 -0.03 0.02 -0.04 2.98 3.09 3i6tB1 TYR 329 HD2 0.16 0.02 -0.02 -0.04 7.15 7.27 3i6tB1 TYR 329 HE2 0.08 0.01 -0.12 -0.04 6.85 6.78 3i6tB1 PHE 330 H 0.30 0.43 0.08 -0.55 8.34 8.60 3i6tB1 PHE 330 HA 0.12 0.15 0.80 -0.75 4.62 4.94 3i6tB1 PHE 330 HB2 0.24 -0.05 -0.10 -0.04 3.15 3.20 3i6tB1 PHE 330 HB3 0.06 -0.01 0.11 -0.04 3.06 3.18 3i6tB1 PHE 330 HD2 0.10 0.03 -0.09 -0.04 7.28 7.27 3i6tB1 PHE 330 HE2 -0.10 0.01 -0.19 -0.04 7.38 7.05 3i6tB1 PHE 330 HZ -0.21 0.08 -0.18 -0.04 7.32 6.97 3i6tB1 LEU 331 H 0.08 0.45 0.11 -0.55 8.37 8.47 3i6tB1 LEU 331 HA -0.26 0.10 0.59 -0.75 4.35 4.02 3i6tB1 LEU 331 HB2 -0.07 0.05 -0.04 -0.04 1.64 1.54 3i6tB1 LEU 331 HB3 -0.17 0.16 -0.19 -0.04 1.64 1.40 3i6tB1 LEU 331 HG -0.03 -0.05 -0.20 -0.04 1.64 1.32 3i6tB1 LEU 331 HD13 -0.18 -0.03 -0.03 -0.04 0.93 0.66 3i6tB1 LEU 331 HD23 -0.20 0.01 -0.16 -0.04 0.89 0.50 3i6tB1 CYS 332 H -0.18 0.45 0.16 -0.55 8.50 8.38 3i6tB1 CYS 332 HA -0.04 0.09 0.49 -0.75 4.58 4.36 3i6tB1 CYS 332 HB2 -0.07 -0.02 0.05 -0.04 2.97 2.89 3i6tB1 CYS 332 HB3 -0.02 -0.01 -0.04 -0.04 2.97 2.86 3i6tB1 ASP 333 H -0.16 0.21 0.01 -0.55 8.40 7.92 3i6tB1 ASP 333 HA -0.02 0.19 0.69 -0.75 4.63 4.73 3i6tB1 ASP 333 HB2 0.10 -0.04 -0.00 -0.04 2.71 2.73 3i6tB1 ASP 333 HB3 0.11 0.06 0.01 -0.04 2.70 2.84 3i6tB1 ASP 334 H -0.03 0.19 0.09 -0.55 8.40 8.10 3i6tB1 ASP 334 HA -0.15 0.07 0.65 -0.75 4.63 4.45 3i6tB1 ASP 334 HB2 -0.05 0.23 0.09 -0.04 2.71 2.94 3i6tB1 ASP 334 HB3 -0.03 0.12 0.07 -0.04 2.70 2.81 3i6tB1 ILE 335 H -0.12 -0.10 0.16 -0.55 8.25 7.64 3i6tB1 ILE 335 HA -0.03 0.33 0.87 -0.75 4.18 4.59 3i6tB1 ILE 335 HB -0.15 0.02 0.07 -0.04 1.89 1.80 3i6tB1 ILE 335 HG12 -0.15 -0.18 0.06 -0.04 1.49 1.17 3i6tB1 ILE 335 HG13 -0.16 0.03 -0.22 -0.04 1.21 0.82 3i6tB1 ILE 335 HG23 -0.09 0.04 -0.20 -0.04 0.93 0.64 3i6tB1 ILE 335 HD13 -0.14 -0.01 -0.08 -0.04 0.88 0.61 3i6tB1 LEU 336 H -0.06 0.00 -0.02 -0.55 8.37 7.74 3i6tB1 LEU 336 HA -0.11 0.11 0.84 -0.75 4.35 4.44 3i6tB1 LEU 336 HB2 -0.01 0.11 0.03 -0.04 1.64 1.73 3i6tB1 LEU 336 HB3 -0.02 0.09 0.01 -0.04 1.64 1.68 3i6tB1 LEU 336 HG -0.06 -0.34 -0.05 -0.04 1.64 1.15 3i6tB1 LEU 336 HD13 0.13 0.04 -0.11 -0.04 0.93 0.95 3i6tB1 LEU 336 HD23 -0.08 0.02 -0.29 -0.04 0.89 0.51 3i6tB1 ALA 337 H -0.07 0.79 0.20 -0.55 8.40 8.77 3i6tB1 ALA 337 HA -0.04 0.07 0.40 -0.75 4.34 4.01 3i6tB1 ALA 337 HB3 -0.05 -0.03 -0.06 -0.04 1.41 1.24 3i6tB1 ALA 338 H -0.02 0.08 -0.12 -0.55 8.40 7.80 3i6tB1 ALA 338 HA -0.01 0.20 0.49 -0.75 4.34 4.27 3i6tB1 ALA 338 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 3i6tB1 PRO 339 HA 0.04 -0.05 0.38 -0.51 4.44 4.30 3i6tB1 PRO 339 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.27 3i6tB1 PRO 339 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 3i6tB1 PRO 339 HG2 -0.00 0.07 0.05 -0.04 2.03 2.11 3i6tB1 PRO 339 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 3i6tB1 PRO 339 HD2 -0.01 0.12 0.15 -0.04 3.68 3.90 3i6tB1 PRO 339 HD3 -0.00 0.13 0.14 -0.04 3.65 3.88 3i6tB1 PHE 340 H 0.18 -0.01 0.11 -0.55 8.34 8.07 3i6tB1 PHE 340 HA 0.01 0.09 0.49 -0.75 4.62 4.46 3i6tB1 PHE 340 HB2 0.03 -0.18 0.11 -0.04 3.15 3.07 3i6tB1 PHE 340 HB3 0.05 -0.01 0.02 -0.04 3.06 3.07 3i6tB1 PHE 340 HD2 0.07 -0.02 -0.08 -0.04 7.28 7.21 3i6tB1 PHE 340 HE2 0.04 0.07 -0.15 -0.04 7.38 7.31 3i6tB1 PHE 340 HZ 0.08 0.01 -0.10 -0.04 7.32 7.26 3i6tB1 PRO 341 HA -0.16 0.09 0.27 -0.51 4.44 4.13 3i6tB1 PRO 341 HB2 -0.17 0.03 0.14 -0.04 2.28 2.24 3i6tB1 PRO 341 HB3 -0.12 0.02 0.08 -0.04 2.02 1.97 3i6tB1 PRO 341 HG2 -0.38 0.10 0.24 -0.04 2.03 1.96 3i6tB1 PRO 341 HG3 -0.13 0.03 0.12 -0.04 2.03 2.00 3i6tB1 PRO 341 HD2 -0.56 -0.05 0.20 -0.04 3.68 3.23 3i6tB1 PRO 341 HD3 -0.12 0.18 0.21 -0.04 3.65 3.88 3i6tB1 VAL 342 H -0.10 0.31 0.26 -0.55 8.24 8.16 3i6tB1 VAL 342 HA -0.06 0.27 0.99 -0.75 4.13 4.58 3i6tB1 VAL 342 HB 0.02 -0.00 0.06 -0.04 2.12 2.15 3i6tB1 VAL 342 HG13 0.10 -0.00 -0.28 -0.04 0.97 0.75 3i6tB1 VAL 342 HG23 0.04 -0.03 -0.33 -0.04 0.95 0.59 3i6tB1 ALA 343 H 0.02 0.69 0.25 -0.55 8.40 8.81 3i6tB1 ALA 343 HA 0.02 0.11 0.67 -0.75 4.34 4.39 3i6tB1 ALA 343 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.34 3i6tB1 ASP 344 H 0.04 0.19 0.13 -0.55 8.40 8.21 3i6tB1 ASP 344 HA 0.05 0.12 0.33 -0.75 4.63 4.37 3i6tB1 ASP 344 HB2 -0.01 0.08 -0.18 -0.04 2.71 2.57 3i6tB1 ASP 344 HB3 0.01 0.05 0.17 -0.04 2.70 2.89 3i6tB1 GLY 345 H 0.09 0.03 -0.36 -0.55 8.43 7.64 3i6tB1 GLY 345 HA2 0.06 -0.10 0.10 -0.51 4.01 3.56 3i6tB1 GLY 345 HA3 0.05 0.38 0.33 -0.51 4.01 4.26 3i6tB1 HIS 346 H 0.16 0.41 -0.28 -0.55 8.41 8.17 3i6tB1 HIS 346 HA 0.01 0.14 0.91 -0.75 4.63 4.94 3i6tB1 HIS 346 HB2 -0.02 0.10 -0.08 -0.04 3.26 3.23 3i6tB1 HIS 346 HB3 -0.02 -0.04 -0.15 -0.04 3.20 2.95 3i6tB1 HIS 346 HD2 -0.02 -0.06 -0.34 -0.04 6.97 6.51 3i6tB1 HIS 346 HE1 -0.03 0.02 -0.00 -0.04 7.75 7.70 3i6tB1 VAL 347 H 0.07 0.67 0.25 -0.55 8.24 8.68 3i6tB1 VAL 347 HA -0.04 0.17 0.81 -0.75 4.13 4.32 3i6tB1 VAL 347 HB 0.12 -0.03 0.13 -0.04 2.12 2.31 3i6tB1 VAL 347 HG13 0.04 0.00 -0.18 -0.04 0.97 0.80 3i6tB1 VAL 347 HG23 0.30 -0.02 -0.05 -0.04 0.95 1.14 3i6tB1 LEU 348 H -0.13 0.65 0.23 -0.55 8.37 8.57 3i6tB1 LEU 348 HA -0.03 0.19 0.91 -0.75 4.35 4.66 3i6tB1 LEU 348 HB2 -0.08 -0.06 0.05 -0.04 1.64 1.51 3i6tB1 LEU 348 HB3 -0.04 0.05 -0.05 -0.04 1.64 1.56 3i6tB1 LEU 348 HG -0.05 -0.05 -0.20 -0.04 1.64 1.31 3i6tB1 LEU 348 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 3i6tB1 LEU 348 HD23 -0.02 0.02 -0.21 -0.04 0.89 0.63 3i6tB1 VAL 349 H -0.05 0.66 0.14 -0.55 8.24 8.44 3i6tB1 VAL 349 HA -0.08 0.01 0.43 -0.75 4.13 3.74 3i6tB1 VAL 349 HB -0.12 0.01 0.13 -0.04 2.12 2.10 3i6tB1 VAL 349 HG13 -0.14 0.03 -0.12 -0.04 0.97 0.70 3i6tB1 VAL 349 HG23 -0.06 -0.01 -0.24 -0.04 0.95 0.60 3i6tB1 PRO 350 HA 0.07 0.05 0.37 -0.51 4.44 4.42 3i6tB1 PRO 350 HB2 0.18 0.01 -0.06 -0.04 2.28 2.36 3i6tB1 PRO 350 HB3 0.08 0.03 0.12 -0.04 2.02 2.20 3i6tB1 PRO 350 HG2 0.17 0.17 0.16 -0.04 2.03 2.49 3i6tB1 PRO 350 HG3 0.03 0.05 0.10 -0.04 2.03 2.16 3i6tB1 PRO 350 HD2 -0.13 0.02 0.20 -0.04 3.68 3.73 3i6tB1 PRO 350 HD3 -0.04 0.24 0.36 -0.04 3.65 4.16 3i6tB1 ASP 351 H 0.13 0.08 0.16 -0.55 8.40 8.22 3i6tB1 ASP 351 HA 0.39 0.20 0.83 -0.75 4.63 5.29 3i6tB1 ASP 351 HB2 0.32 -0.01 0.17 -0.04 2.71 3.15 3i6tB1 ASP 351 HB3 0.32 0.08 -0.03 -0.04 2.70 3.03 3i6tB1 THR 352 H 0.08 -0.00 -0.02 -0.55 8.28 7.78 3i6tB1 THR 352 HA 0.00 0.18 0.58 -0.75 4.39 4.40 3i6tB1 THR 352 HB 0.01 0.05 0.09 -0.04 4.32 4.43 3i6tB1 THR 352 HG23 0.03 -0.02 -0.00 -0.04 1.22 1.18 3i6tB1 PRO 353 HA -0.11 0.11 -0.40 -0.51 4.44 3.53 3i6tB1 PRO 353 HB2 -0.03 -0.07 -0.06 -0.04 2.28 2.08 3i6tB1 PRO 353 HB3 -0.05 0.06 -0.08 -0.04 2.02 1.91 3i6tB1 PRO 353 HG2 -0.02 0.02 0.02 -0.04 2.03 2.01 3i6tB1 PRO 353 HG3 -0.04 0.23 -0.16 -0.04 2.03 2.02 3i6tB1 PRO 353 HD2 -0.01 0.03 0.11 -0.04 3.68 3.77 3i6tB1 PRO 353 HD3 -0.02 0.14 0.14 -0.04 3.65 3.87 3i6tB1 GLY 354 H -0.12 0.67 0.07 -0.55 8.43 8.51 3i6tB1 GLY 354 HA2 -0.11 0.05 0.37 -0.51 4.01 3.82 3i6tB1 GLY 354 HA3 -0.06 -0.01 0.52 -0.51 4.01 3.96 3i6tB1 LEU 355 H -0.06 0.10 0.22 -0.55 8.37 8.08 3i6tB1 LEU 355 HA -0.47 0.08 0.52 -0.75 4.35 3.73 3i6tB1 LEU 355 HB2 -0.00 0.01 0.14 -0.04 1.64 1.74 3i6tB1 LEU 355 HB3 0.04 -0.01 0.11 -0.04 1.64 1.74 3i6tB1 LEU 355 HG -0.07 -0.05 0.11 -0.04 1.64 1.59 3i6tB1 LEU 355 HD13 0.02 0.01 0.08 -0.04 0.93 0.99 3i6tB1 LEU 355 HD23 -0.14 -0.00 -0.08 -0.04 0.89 0.63 3i6tB1 GLY 356 H 0.00 0.15 -0.22 -0.55 8.43 7.82 3i6tB1 GLY 356 HA2 0.04 0.12 0.00 -0.51 4.01 3.67 3i6tB1 GLY 356 HA3 0.13 0.13 0.22 -0.51 4.01 3.98 3i6tB1 VAL 357 H 0.04 0.16 -0.30 -0.55 8.24 7.60 3i6tB1 VAL 357 HA 0.01 0.19 0.61 -0.75 4.13 4.18 3i6tB1 VAL 357 HB 0.04 -0.09 -0.05 -0.04 2.12 1.98 3i6tB1 VAL 357 HG13 -0.00 0.06 -0.11 -0.04 0.97 0.87 3i6tB1 VAL 357 HG23 0.03 0.05 -0.15 -0.04 0.95 0.83 3i6tB1 ASP 358 H -0.02 0.18 0.03 -0.55 8.40 8.04 3i6tB1 ASP 358 HA -0.06 0.07 0.46 -0.75 4.63 4.34 3i6tB1 ASP 358 HB2 -0.05 -0.05 0.03 -0.04 2.71 2.60 3i6tB1 ASP 358 HB3 -0.07 0.12 -0.03 -0.04 2.70 2.69 3i6tB1 VAL 359 H -0.30 0.15 0.16 -0.55 8.24 7.70 3i6tB1 VAL 359 HA -0.27 0.08 0.76 -0.75 4.13 3.96 3i6tB1 VAL 359 HB -1.30 0.01 0.07 -0.04 2.12 0.85 3i6tB1 VAL 359 HG13 -0.56 0.00 -0.21 -0.04 0.97 0.16 3i6tB1 VAL 359 HG23 -0.53 -0.01 -0.01 -0.04 0.95 0.36 3i6tB1 ASP 360 H -0.19 0.66 0.20 -0.55 8.40 8.52 3i6tB1 ASP 360 HA -0.12 0.12 0.62 -0.75 4.63 4.50 3i6tB1 ASP 360 HB2 -0.08 0.08 -0.33 -0.04 2.71 2.34 3i6tB1 ASP 360 HB3 -0.09 0.07 -0.05 -0.04 2.70 2.58 3i6tB1 GLU 361 H -0.12 0.31 0.09 -0.55 8.60 8.34 3i6tB1 GLU 361 HA -0.31 0.04 0.34 -0.75 4.29 3.61 3i6tB1 GLU 361 HB2 -0.01 0.04 0.04 -0.04 2.09 2.12 3i6tB1 GLU 361 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 3i6tB1 GLU 361 HG2 -0.13 -0.05 -0.09 -0.04 2.34 2.03 3i6tB1 GLU 361 HG3 0.01 0.08 0.02 -0.04 2.34 2.40 3i6tB1 ASP 362 H -0.07 0.10 -0.26 -0.55 8.40 7.62 3i6tB1 ASP 362 HA -0.04 0.13 0.57 -0.75 4.63 4.54 3i6tB1 ASP 362 HB2 -0.05 -0.00 -0.01 -0.04 2.71 2.61 3i6tB1 ASP 362 HB3 -0.05 0.07 -0.00 -0.04 2.70 2.68 3i6tB1 ALA 363 H -0.09 0.20 -0.25 -0.55 8.40 7.71 3i6tB1 ALA 363 HA -0.11 0.12 0.55 -0.75 4.34 4.14 3i6tB1 ALA 363 HB3 0.06 0.05 0.08 -0.04 1.41 1.56 3i6tB1 LEU 364 H -0.21 0.33 -0.15 -0.55 8.37 7.79 3i6tB1 LEU 364 HA -0.19 -0.02 0.34 -0.75 4.35 3.74 3i6tB1 LEU 364 HB2 -0.68 0.19 0.10 -0.04 1.64 1.21 3i6tB1 LEU 364 HB3 -1.53 -0.02 -0.04 -0.04 1.64 0.01 3i6tB1 LEU 364 HG -0.51 0.10 -0.09 -0.04 1.64 1.11 3i6tB1 LEU 364 HD13 -1.56 -0.01 -0.12 -0.04 0.93 -0.80 3i6tB1 LEU 364 HD23 -0.37 -0.03 -0.10 -0.04 0.89 0.35 3i6tB1 ALA 365 H -0.07 0.37 -0.28 -0.55 8.40 7.86 3i6tB1 ALA 365 HA 0.16 0.04 0.37 -0.75 4.34 4.15 3i6tB1 ALA 365 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 3i6tB1 ARG 366 H -0.14 0.39 -0.19 -0.55 8.46 7.96 3i6tB1 ARG 366 HA -0.20 0.01 0.35 -0.75 4.34 3.74 3i6tB1 ARG 366 HB2 -0.29 0.00 0.14 -0.04 1.90 1.71 3i6tB1 ARG 366 HB3 -0.61 0.04 0.20 -0.04 1.80 1.39 3i6tB1 ARG 366 HG2 -1.07 0.04 -0.17 -0.04 1.67 0.42 3i6tB1 ARG 366 HG3 -0.39 -0.03 0.06 -0.04 1.67 1.27 3i6tB1 ARG 366 HD2 -0.31 -0.03 -0.01 -0.04 3.22 2.82 3i6tB1 ARG 366 HD3 -0.82 -0.01 -0.01 -0.04 3.22 2.33 3i6tB1 PHE 367 H -0.05 0.40 -0.28 -0.55 8.34 7.86 3i6tB1 PHE 367 HA -0.02 0.20 0.69 -0.75 4.62 4.73 3i6tB1 PHE 367 HB2 -0.05 -0.02 -0.01 -0.04 3.15 3.04 3i6tB1 PHE 367 HB3 -0.03 -0.07 0.05 -0.04 3.06 2.96 3i6tB1 PHE 367 HD2 -0.06 0.07 0.00 -0.04 7.28 7.26 3i6tB1 PHE 367 HE2 -0.06 0.00 -0.02 -0.04 7.38 7.26 3i6tB1 PHE 367 HZ -0.05 -0.03 -0.04 -0.04 7.32 7.16 3i6tB1 ALA 368 H 0.09 0.30 -0.22 -0.55 8.40 8.03 3i6tB1 ALA 368 HA 0.16 0.02 0.50 -0.75 4.34 4.26 3i6tB1 ALA 368 HB3 0.19 0.02 0.10 -0.04 1.41 1.68 3i6tB1 VAL 369 H -0.05 0.44 0.29 -0.55 8.24 8.38 3i6tB1 VAL 369 HA -0.06 0.17 0.24 -0.75 4.13 3.72 3i6tB1 VAL 369 HB -0.21 -0.02 0.05 -0.04 2.12 1.90 3i6tB1 VAL 369 HG13 -0.39 0.01 -0.16 -0.04 0.97 0.39 3i6tB1 VAL 369 HG23 -0.40 0.01 0.08 -0.04 0.95 0.60