============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 6 0.900 -47.225 -18.869 78.562 -99.200 -91.000 PHE 27 1.000 -35.773 -19.775 68.081 -99.200 -91.000 TYR 33 0.840 -43.675 -4.315 72.155 -99.200 -91.000 HIS 35 0.900 -41.299 -5.084 62.011 -99.200 -91.000 HIS 38 0.900 -40.594 -8.445 64.059 -99.200 -91.000 PHE 57 1.000 -37.095 -13.483 77.890 -99.200 -91.000 PHE 63 1.000 -33.914 -3.937 76.481 -99.200 -91.000 HIS 75 0.900 -54.873 -18.731 65.029 -99.200 -91.000 TYR 81 0.840 -45.246 -26.601 68.432 -99.200 -91.000 PHE 83 1.000 -39.864 -20.460 75.353 -99.200 -91.000 TYR 91 0.840 -32.655 -14.798 81.418 -99.200 -91.000 HIS 116 0.900 -23.552 -1.960 72.661 -99.200 -91.000 PHE 117 1.000 -24.087 -5.743 69.446 -99.200 -91.000 PHE 128 1.000 -29.536 -20.240 67.776 -99.200 -91.000 TYR 137 0.840 -35.296 -19.344 58.799 -99.200 -91.000 PHE 138 1.000 -31.028 -14.874 64.437 -99.200 -91.000 PHE 143 1.000 -24.194 -6.921 57.713 -99.200 -91.000 TYR 182 0.840 -42.333 4.547 69.843 -99.200 -91.000 TYR 205 0.840 -18.615 0.015 45.930 -99.200 -91.000 PHE 222 1.000 -29.196 11.989 49.685 -99.200 -91.000 PHE 258 1.000 -25.911 2.527 63.981 -99.200 -91.000 HIS 274 0.900 -20.107 -8.023 42.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3innB1 MET 1 H -0.07 -0.01 0.08 -0.55 8.47 7.91 3innB1 MET 1 HA -0.16 0.28 0.51 -0.75 4.52 4.40 3innB1 MET 1 HB2 -0.09 0.14 0.04 -0.04 2.15 2.21 3innB1 MET 1 HB3 0.09 -0.17 0.03 -0.04 2.03 1.95 3innB1 MET 1 HG2 -0.01 -0.06 -0.49 -0.04 2.63 2.03 3innB1 MET 1 HG3 -0.06 0.05 -0.61 -0.04 2.56 1.90 3innB1 MET 1 HE3 0.05 0.00 -0.13 -0.04 2.10 1.98 3innB1 GLN 2 H -0.23 0.61 0.34 -0.55 8.47 8.65 3innB1 GLN 2 HA -0.01 0.08 0.87 -0.75 4.36 4.55 3innB1 GLN 2 HB2 0.02 0.01 0.17 -0.04 2.15 2.30 3innB1 GLN 2 HB3 0.07 -0.07 -0.05 -0.04 2.02 1.93 3innB1 GLN 2 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.31 3innB1 GLN 2 HG3 -0.16 0.21 0.10 -0.04 2.39 2.49 3innB1 GLN 2 HE21 0.15 -0.03 0.04 -0.04 6.97 7.09 3innB1 GLN 2 HE22 -0.08 0.09 0.05 -0.04 7.69 7.71 3innB1 ILE 3 H 0.01 0.18 0.14 -0.55 8.25 8.04 3innB1 ILE 3 HA -0.00 0.26 0.92 -0.75 4.18 4.60 3innB1 ILE 3 HB -0.02 -0.04 0.13 -0.04 1.89 1.92 3innB1 ILE 3 HG12 0.00 0.00 -0.13 -0.04 1.49 1.33 3innB1 ILE 3 HG13 0.01 0.06 -0.14 -0.04 1.21 1.10 3innB1 ILE 3 HG23 -0.17 -0.02 -0.14 -0.04 0.93 0.56 3innB1 ILE 3 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.80 3innB1 ILE 4 H -0.03 0.71 0.38 -0.55 8.25 8.76 3innB1 ILE 4 HA -0.09 0.10 0.83 -0.75 4.18 4.27 3innB1 ILE 4 HB 0.09 0.07 -0.05 -0.04 1.89 1.97 3innB1 ILE 4 HG12 0.03 -0.00 -0.19 -0.04 1.49 1.29 3innB1 ILE 4 HG13 0.04 0.08 -0.36 -0.04 1.21 0.93 3innB1 ILE 4 HG23 0.07 -0.03 -0.24 -0.04 0.93 0.68 3innB1 ILE 4 HD13 0.13 0.04 -0.20 -0.04 0.88 0.81 3innB1 HIS 5 H 0.07 0.02 0.17 -0.55 8.41 8.12 3innB1 HIS 5 HA -0.02 0.20 0.64 -0.75 4.63 4.69 3innB1 HIS 5 HB2 0.02 -0.03 0.05 -0.04 3.26 3.27 3innB1 HIS 5 HB3 -0.02 -0.07 0.04 -0.04 3.20 3.12 3innB1 HIS 5 HD2 0.02 0.01 -0.03 -0.04 6.97 6.92 3innB1 HIS 5 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.61 3innB1 THR 6 H 0.16 0.00 0.15 -0.55 8.28 8.04 3innB1 THR 6 HA 0.14 0.31 0.93 -0.75 4.39 5.02 3innB1 THR 6 HB 0.05 0.04 0.11 -0.04 4.32 4.48 3innB1 THR 6 HG23 0.07 0.03 -0.00 -0.04 1.22 1.27 3innB1 ILE 7 H 0.06 0.28 0.18 -0.55 8.25 8.23 3innB1 ILE 7 HA -0.17 0.13 0.31 -0.75 4.18 3.70 3innB1 ILE 7 HB -0.02 -0.04 0.17 -0.04 1.89 1.96 3innB1 ILE 7 HG12 -0.02 0.01 0.01 -0.04 1.49 1.45 3innB1 ILE 7 HG13 0.07 0.01 0.09 -0.04 1.21 1.34 3innB1 ILE 7 HG23 -0.09 0.03 -0.10 -0.04 0.93 0.73 3innB1 ILE 7 HD13 -0.02 0.03 0.07 -0.04 0.88 0.91 3innB1 GLU 8 H -0.01 0.09 -0.02 -0.55 8.60 8.11 3innB1 GLU 8 HA -0.05 0.17 0.48 -0.75 4.29 4.14 3innB1 GLU 8 HB2 -0.02 0.05 0.10 -0.04 2.09 2.18 3innB1 GLU 8 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.95 3innB1 GLU 8 HG2 -0.01 0.03 -0.00 -0.04 2.34 2.31 3innB1 GLU 8 HG3 -0.02 -0.00 -0.12 -0.04 2.34 2.15 3innB1 GLU 9 H -0.00 -0.01 -0.28 -0.55 8.60 7.77 3innB1 GLU 9 HA -0.02 0.09 0.45 -0.75 4.29 4.06 3innB1 GLU 9 HB2 0.04 -0.04 0.11 -0.04 2.09 2.15 3innB1 GLU 9 HB3 0.02 0.07 0.00 -0.04 1.99 2.04 3innB1 GLU 9 HG2 0.02 0.08 0.05 -0.04 2.34 2.45 3innB1 GLU 9 HG3 0.03 -0.06 0.05 -0.04 2.34 2.32 3innB1 LEU 10 H -0.10 0.41 -0.26 -0.55 8.37 7.88 3innB1 LEU 10 HA -0.18 0.02 0.36 -0.75 4.35 3.80 3innB1 LEU 10 HB2 -0.41 -0.07 -0.06 -0.04 1.64 1.06 3innB1 LEU 10 HB3 -0.40 0.14 0.08 -0.04 1.64 1.42 3innB1 LEU 10 HG -0.36 -0.04 -0.11 -0.04 1.64 1.08 3innB1 LEU 10 HD13 -1.04 -0.03 -0.18 -0.04 0.93 -0.36 3innB1 LEU 10 HD23 -0.36 0.02 -0.38 -0.04 0.89 0.13 3innB1 ARG 11 H -0.15 0.46 -0.07 -0.55 8.46 8.15 3innB1 ARG 11 HA -0.16 0.15 0.30 -0.75 4.34 3.88 3innB1 ARG 11 HB2 -0.09 -0.03 0.19 -0.04 1.90 1.92 3innB1 ARG 11 HB3 -0.09 -0.03 0.01 -0.04 1.80 1.65 3innB1 ARG 11 HG2 -0.13 0.20 0.06 -0.04 1.67 1.75 3innB1 ARG 11 HG3 -0.14 0.06 0.06 -0.04 1.67 1.61 3innB1 ARG 11 HD2 -0.06 -0.10 -0.01 -0.04 3.22 3.00 3innB1 ARG 11 HD3 -0.07 0.03 -0.00 -0.04 3.22 3.13 3innB1 GLN 12 H -0.08 0.47 -0.15 -0.55 8.47 8.17 3innB1 GLN 12 HA -0.05 0.03 0.43 -0.75 4.36 4.01 3innB1 GLN 12 HB2 -0.04 0.04 0.15 -0.04 2.15 2.26 3innB1 GLN 12 HB3 -0.03 -0.03 -0.00 -0.04 2.02 1.92 3innB1 GLN 12 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.35 3innB1 GLN 12 HG3 -0.04 0.07 0.07 -0.04 2.39 2.45 3innB1 GLN 12 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 3innB1 GLN 12 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 3innB1 ALA 13 H -0.09 0.51 -0.18 -0.55 8.40 8.09 3innB1 ALA 13 HA -0.02 -0.02 0.48 -0.75 4.34 4.02 3innB1 ALA 13 HB3 -0.11 0.01 0.08 -0.04 1.41 1.35 3innB1 LEU 14 H -0.20 0.47 -0.34 -0.55 8.37 7.75 3innB1 LEU 14 HA -0.25 0.04 0.70 -0.75 4.35 4.10 3innB1 LEU 14 HB2 -0.20 0.14 0.03 -0.04 1.64 1.58 3innB1 LEU 14 HB3 -0.18 -0.05 0.07 -0.04 1.64 1.44 3innB1 LEU 14 HG -0.44 0.05 -0.10 -0.04 1.64 1.11 3innB1 LEU 14 HD13 -0.26 0.01 -0.08 -0.04 0.93 0.55 3innB1 LEU 14 HD23 -0.50 -0.02 -0.11 -0.04 0.89 0.22 3innB1 ALA 15 H -0.08 0.39 -0.32 -0.55 8.40 7.84 3innB1 ALA 15 HA -0.06 0.04 0.37 -0.75 4.34 3.93 3innB1 ALA 15 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 3innB1 PRO 16 HA -0.01 0.04 0.47 -0.51 4.44 4.44 3innB1 PRO 16 HB2 0.02 0.05 -0.00 -0.04 2.28 2.30 3innB1 PRO 16 HB3 0.01 -0.00 0.04 -0.04 2.02 2.03 3innB1 PRO 16 HG2 0.02 0.07 0.05 -0.04 2.03 2.12 3innB1 PRO 16 HG3 -0.00 -0.01 0.02 -0.04 2.03 1.99 3innB1 PRO 16 HD2 -0.03 0.29 -0.18 -0.04 3.68 3.72 3innB1 PRO 16 HD3 -0.03 0.20 0.10 -0.04 3.65 3.88 3innB1 ALA 17 H -0.01 0.23 -0.17 -0.55 8.40 7.90 3innB1 ALA 17 HA 0.01 0.01 0.54 -0.75 4.34 4.14 3innB1 ALA 17 HB3 -0.01 0.05 0.02 -0.04 1.41 1.43 3innB1 ARG 18 H -0.04 0.53 -0.19 -0.55 8.46 8.21 3innB1 ARG 18 HA -0.03 0.08 0.49 -0.75 4.34 4.13 3innB1 ARG 18 HB2 -0.04 0.10 0.18 -0.04 1.90 2.10 3innB1 ARG 18 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.67 3innB1 ARG 18 HG2 -0.05 0.01 0.05 -0.04 1.67 1.64 3innB1 ARG 18 HG3 -0.07 0.14 0.04 -0.04 1.67 1.74 3innB1 ARG 18 HD2 -0.06 -0.07 -0.01 -0.04 3.22 3.04 3innB1 ARG 18 HD3 -0.05 -0.03 0.01 -0.04 3.22 3.10 3innB1 GLN 19 H -0.02 0.48 -0.07 -0.55 8.47 8.32 3innB1 GLN 19 HA -0.01 0.01 0.44 -0.75 4.36 4.04 3innB1 GLN 19 HB2 -0.01 0.03 0.14 -0.04 2.15 2.27 3innB1 GLN 19 HB3 -0.01 0.07 0.16 -0.04 2.02 2.20 3innB1 GLN 19 HG2 -0.01 0.01 -0.05 -0.04 2.40 2.31 3innB1 GLN 19 HG3 -0.01 -0.04 0.06 -0.04 2.39 2.36 3innB1 GLN 19 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 3innB1 GLN 19 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.63 3innB1 GLN 20 H -0.01 0.51 -0.18 -0.55 8.47 8.24 3innB1 GLN 20 HA -0.00 0.05 0.58 -0.75 4.36 4.24 3innB1 GLN 20 HB2 0.00 0.06 0.14 -0.04 2.15 2.31 3innB1 GLN 20 HB3 0.00 -0.06 0.10 -0.04 2.02 2.02 3innB1 GLN 20 HG2 0.00 -0.05 0.03 -0.04 2.40 2.34 3innB1 GLN 20 HG3 -0.00 0.01 -0.00 -0.04 2.39 2.35 3innB1 GLN 20 HE21 0.01 -0.05 -0.10 -0.04 6.97 6.80 3innB1 GLN 20 HE22 0.01 0.13 -0.16 -0.04 7.69 7.62 3innB1 GLY 21 H -0.01 0.38 -0.53 -0.55 8.43 7.72 3innB1 GLY 21 HA2 -0.01 0.06 0.31 -0.51 4.01 3.85 3innB1 GLY 21 HA3 -0.01 -0.03 0.45 -0.51 4.01 3.91 3innB1 LYS 22 H -0.00 0.45 -0.12 -0.55 8.42 8.19 3innB1 LYS 22 HA 0.01 0.04 0.58 -0.75 4.32 4.19 3innB1 LYS 22 HB2 0.01 0.02 0.06 -0.04 1.87 1.92 3innB1 LYS 22 HB3 0.02 -0.01 -0.11 -0.04 1.79 1.64 3innB1 LYS 22 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 3innB1 LYS 22 HG3 0.01 0.01 -0.03 -0.04 1.46 1.41 3innB1 LYS 22 HD2 0.03 -0.07 -0.02 -0.04 1.69 1.59 3innB1 LYS 22 HD3 0.03 0.03 -0.10 -0.04 1.68 1.60 3innB1 LYS 22 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 3innB1 LYS 22 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 3innB1 LYS 23 H 0.01 0.08 0.24 -0.55 8.42 8.20 3innB1 LYS 23 HA 0.01 0.15 0.71 -0.75 4.32 4.43 3innB1 LYS 23 HB2 0.02 -0.17 0.32 -0.04 1.87 2.00 3innB1 LYS 23 HB3 0.03 0.06 0.10 -0.04 1.79 1.95 3innB1 LYS 23 HG2 0.01 0.03 0.08 -0.04 1.46 1.53 3innB1 LYS 23 HG3 0.01 0.05 0.09 -0.04 1.46 1.56 3innB1 LYS 23 HD2 0.02 0.00 0.09 -0.04 1.69 1.75 3innB1 LYS 23 HD3 0.02 0.07 0.09 -0.04 1.68 1.82 3innB1 LYS 23 HE2 0.01 -0.02 0.04 -0.04 2.99 2.97 3innB1 LYS 23 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 3innB1 ILE 24 H 0.02 0.19 0.25 -0.55 8.25 8.16 3innB1 ILE 24 HA 0.05 0.29 1.00 -0.75 4.18 4.76 3innB1 ILE 24 HB -0.01 -0.11 0.21 -0.04 1.89 1.94 3innB1 ILE 24 HG12 -0.01 -0.05 -0.16 -0.04 1.49 1.24 3innB1 ILE 24 HG13 -0.01 0.09 -0.21 -0.04 1.21 1.04 3innB1 ILE 24 HG23 0.01 0.01 -0.26 -0.04 0.93 0.65 3innB1 ILE 24 HD13 -0.07 0.05 -0.06 -0.04 0.88 0.75 3innB1 GLY 25 H 0.09 0.81 0.39 -0.55 8.43 9.17 3innB1 GLY 25 HA2 0.26 0.18 0.88 -0.51 4.01 4.83 3innB1 GLY 25 HA3 0.16 0.04 0.30 -0.51 4.01 4.01 3innB1 PHE 26 H 0.38 0.53 0.37 -0.55 8.34 9.07 3innB1 PHE 26 HA 0.08 0.33 1.05 -0.75 4.62 5.33 3innB1 PHE 26 HB2 0.07 0.03 -0.15 -0.04 3.15 3.06 3innB1 PHE 26 HB3 0.10 0.04 0.16 -0.04 3.06 3.32 3innB1 PHE 26 HD2 0.23 0.11 -0.10 -0.04 7.28 7.48 3innB1 PHE 26 HE2 0.17 -0.06 -0.21 -0.04 7.38 7.24 3innB1 PHE 26 HZ 0.12 -0.05 -0.10 -0.04 7.32 7.25 3innB1 VAL 27 H 0.02 0.67 0.33 -0.55 8.24 8.70 3innB1 VAL 27 HA -0.32 0.24 1.01 -0.75 4.13 4.31 3innB1 VAL 27 HB -0.07 -0.06 0.19 -0.04 2.12 2.14 3innB1 VAL 27 HG13 -0.09 0.00 -0.10 -0.04 0.97 0.74 3innB1 VAL 27 HG23 -0.06 -0.00 -0.29 -0.04 0.95 0.56 3innB1 PRO 28 HA -0.21 0.02 0.85 -0.51 4.44 4.59 3innB1 PRO 28 HB2 -0.09 0.00 -0.01 -0.04 2.28 2.14 3innB1 PRO 28 HB3 -0.28 0.04 0.05 -0.04 2.02 1.78 3innB1 PRO 28 HG2 -0.53 -0.02 0.09 -0.04 2.03 1.52 3innB1 PRO 28 HG3 -0.40 0.05 0.00 -0.04 2.03 1.64 3innB1 PRO 28 HD2 -0.85 0.32 0.30 -0.04 3.68 3.42 3innB1 PRO 28 HD3 -1.10 0.16 -0.08 -0.04 3.65 2.59 3innB1 THR 29 H -0.01 0.48 0.34 -0.55 8.28 8.54 3innB1 THR 29 HA -0.01 0.13 0.79 -0.75 4.39 4.55 3innB1 THR 29 HB -0.26 -0.11 0.17 -0.04 4.32 4.08 3innB1 THR 29 HG23 -0.13 0.05 -0.20 -0.04 1.22 0.91 3innB1 MET 30 H 0.01 0.18 0.14 -0.55 8.47 8.25 3innB1 MET 30 HA 0.05 0.15 0.75 -0.75 4.52 4.72 3innB1 MET 30 HB2 0.13 0.01 0.09 -0.04 2.15 2.33 3innB1 MET 30 HB3 0.13 -0.04 0.14 -0.04 2.03 2.22 3innB1 MET 30 HG2 0.08 0.30 -0.13 -0.04 2.63 2.83 3innB1 MET 30 HG3 0.09 -0.05 -0.08 -0.04 2.56 2.48 3innB1 MET 30 HE3 0.14 0.00 0.01 -0.04 2.10 2.22 3innB1 GLY 31 H -0.11 0.06 -0.15 -0.55 8.43 7.69 3innB1 GLY 31 HA2 -0.17 0.02 0.25 -0.51 4.01 3.60 3innB1 GLY 31 HA3 -0.19 0.14 0.50 -0.51 4.01 3.94 3innB1 TYR 32 H -0.43 0.13 0.15 -0.55 8.29 7.59 3innB1 TYR 32 HA -0.00 0.03 0.35 -0.75 4.56 4.18 3innB1 TYR 32 HB2 0.04 0.13 0.03 -0.04 3.06 3.22 3innB1 TYR 32 HB3 0.04 -0.02 0.17 -0.04 2.98 3.13 3innB1 TYR 32 HD2 0.02 0.08 -0.12 -0.04 7.15 7.08 3innB1 TYR 32 HE2 0.01 0.03 0.03 -0.04 6.85 6.88 3innB1 LEU 33 H -0.06 0.01 -0.06 -0.55 8.37 7.71 3innB1 LEU 33 HA -0.23 0.06 0.17 -0.75 4.35 3.60 3innB1 LEU 33 HB2 -0.04 0.01 -0.00 -0.04 1.64 1.56 3innB1 LEU 33 HB3 -0.05 0.06 -0.06 -0.04 1.64 1.54 3innB1 LEU 33 HG -0.16 -0.15 -0.06 -0.04 1.64 1.23 3innB1 LEU 33 HD13 -0.08 0.05 -0.08 -0.04 0.93 0.77 3innB1 LEU 33 HD23 -0.46 0.04 -0.14 -0.04 0.89 0.29 3innB1 HIS 34 H 0.15 0.09 0.21 -0.55 8.41 8.31 3innB1 HIS 34 HA 0.08 0.27 0.71 -0.75 4.63 4.93 3innB1 HIS 34 HB2 0.03 -0.09 0.13 -0.04 3.26 3.29 3innB1 HIS 34 HB3 0.08 0.18 -0.13 -0.04 3.20 3.29 3innB1 HIS 34 HD2 0.13 0.10 -0.06 -0.04 6.97 7.10 3innB1 HIS 34 HE1 -0.34 0.08 -0.05 -0.04 7.75 7.39 3innB1 LYS 35 H 0.18 0.22 0.11 -0.55 8.42 8.38 3innB1 LYS 35 HA 0.08 0.13 0.32 -0.75 4.32 4.09 3innB1 LYS 35 HB2 0.06 -0.03 0.09 -0.04 1.87 1.95 3innB1 LYS 35 HB3 0.04 0.08 -0.04 -0.04 1.79 1.84 3innB1 LYS 35 HG2 0.03 0.09 0.01 -0.04 1.46 1.55 3innB1 LYS 35 HG3 0.05 -0.01 0.02 -0.04 1.46 1.48 3innB1 LYS 35 HD2 0.02 0.07 0.00 -0.04 1.69 1.74 3innB1 LYS 35 HD3 0.04 -0.02 0.03 -0.04 1.68 1.68 3innB1 LYS 35 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.90 3innB1 LYS 35 HE3 0.01 0.06 -0.00 -0.04 2.99 3.02 3innB1 GLY 36 H 0.46 0.06 -0.22 -0.55 8.43 8.19 3innB1 GLY 36 HA2 0.04 0.12 0.51 -0.51 4.01 4.17 3innB1 GLY 36 HA3 0.10 0.07 0.28 -0.51 4.01 3.95 3innB1 HIS 37 H -0.37 0.10 -0.16 -0.55 8.41 7.43 3innB1 HIS 37 HA -0.08 0.09 0.49 -0.75 4.63 4.38 3innB1 HIS 37 HB2 -0.18 0.14 0.15 -0.04 3.26 3.33 3innB1 HIS 37 HB3 -0.12 0.08 -0.01 -0.04 3.20 3.11 3innB1 HIS 37 HD2 -0.10 0.10 0.02 -0.04 6.97 6.94 3innB1 HIS 37 HE1 -0.26 0.14 0.02 -0.04 7.75 7.60 3innB1 LEU 38 H 0.05 0.26 -0.23 -0.55 8.37 7.91 3innB1 LEU 38 HA 0.01 0.08 0.34 -0.75 4.35 4.03 3innB1 LEU 38 HB2 0.03 0.09 0.08 -0.04 1.64 1.79 3innB1 LEU 38 HB3 0.01 0.06 -0.02 -0.04 1.64 1.65 3innB1 LEU 38 HG 0.04 0.02 -0.14 -0.04 1.64 1.52 3innB1 LEU 38 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 3innB1 LEU 38 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 3innB1 GLU 39 H 0.01 0.38 -0.19 -0.55 8.60 8.26 3innB1 GLU 39 HA -0.01 0.08 0.62 -0.75 4.29 4.23 3innB1 GLU 39 HB2 0.01 -0.00 0.10 -0.04 2.09 2.16 3innB1 GLU 39 HB3 0.01 0.06 0.14 -0.04 1.99 2.16 3innB1 GLU 39 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 3innB1 GLU 39 HG3 0.01 -0.01 -0.18 -0.04 2.34 2.12 3innB1 LEU 40 H -0.00 0.37 -0.22 -0.55 8.37 7.96 3innB1 LEU 40 HA -0.02 0.01 0.42 -0.75 4.35 4.01 3innB1 LEU 40 HB2 -0.00 0.18 0.15 -0.04 1.64 1.92 3innB1 LEU 40 HB3 -0.01 0.01 -0.06 -0.04 1.64 1.54 3innB1 LEU 40 HG 0.00 0.16 0.04 -0.04 1.64 1.81 3innB1 LEU 40 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.84 3innB1 LEU 40 HD23 0.06 -0.04 -0.22 -0.04 0.89 0.65 3innB1 VAL 41 H -0.04 0.47 -0.14 -0.55 8.24 7.99 3innB1 VAL 41 HA -0.10 0.01 0.32 -0.75 4.13 3.60 3innB1 VAL 41 HB -0.03 0.09 0.12 -0.04 2.12 2.26 3innB1 VAL 41 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.71 3innB1 VAL 41 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 3innB1 ARG 42 H -0.06 0.43 -0.24 -0.55 8.46 8.04 3innB1 ARG 42 HA -0.06 0.08 0.32 -0.75 4.34 3.92 3innB1 ARG 42 HB2 -0.03 0.07 0.13 -0.04 1.90 2.03 3innB1 ARG 42 HB3 -0.03 -0.01 0.14 -0.04 1.80 1.86 3innB1 ARG 42 HG2 -0.03 -0.01 -0.02 -0.04 1.67 1.56 3innB1 ARG 42 HG3 -0.03 0.02 0.02 -0.04 1.67 1.64 3innB1 ARG 42 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.13 3innB1 ARG 42 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 3innB1 ARG 43 H -0.10 0.61 -0.12 -0.55 8.46 8.30 3innB1 ARG 43 HA -0.07 0.01 0.41 -0.75 4.34 3.93 3innB1 ARG 43 HB2 -0.12 0.09 0.12 -0.04 1.90 1.95 3innB1 ARG 43 HB3 -0.19 -0.01 -0.22 -0.04 1.80 1.34 3innB1 ARG 43 HG2 0.00 -0.02 0.02 -0.04 1.67 1.63 3innB1 ARG 43 HG3 0.08 -0.06 -0.04 -0.04 1.67 1.60 3innB1 ARG 43 HD2 0.02 0.03 0.03 -0.04 3.22 3.26 3innB1 ARG 43 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.17 3innB1 ALA 44 H -0.44 0.53 -0.27 -0.55 8.40 7.68 3innB1 ALA 44 HA -0.85 -0.03 0.28 -0.75 4.34 2.98 3innB1 ALA 44 HB3 -0.39 0.01 -0.05 -0.04 1.41 0.93 3innB1 ARG 45 H -0.14 0.55 -0.21 -0.55 8.46 8.11 3innB1 ARG 45 HA -0.05 0.06 0.36 -0.75 4.34 3.96 3innB1 ARG 45 HB2 -0.06 0.03 0.08 -0.04 1.90 1.91 3innB1 ARG 45 HB3 -0.04 -0.00 0.02 -0.04 1.80 1.74 3innB1 ARG 45 HG2 -0.05 -0.15 -0.07 -0.04 1.67 1.35 3innB1 ARG 45 HG3 -0.06 0.05 -0.09 -0.04 1.67 1.53 3innB1 ARG 45 HD2 -0.04 -0.03 -0.00 -0.04 3.22 3.11 3innB1 ARG 45 HD3 -0.04 0.03 -0.18 -0.04 3.22 2.99 3innB1 VAL 46 H -0.07 0.46 -0.17 -0.55 8.24 7.91 3innB1 VAL 46 HA -0.02 -0.01 0.40 -0.75 4.13 3.75 3innB1 VAL 46 HB -0.03 0.14 0.16 -0.04 2.12 2.35 3innB1 VAL 46 HG13 0.00 -0.04 -0.09 -0.04 0.97 0.80 3innB1 VAL 46 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 3innB1 GLU 47 H -0.03 0.33 -0.42 -0.55 8.60 7.94 3innB1 GLU 47 HA 0.03 0.12 0.52 -0.75 4.29 4.21 3innB1 GLU 47 HB2 0.14 0.05 -0.01 -0.04 2.09 2.22 3innB1 GLU 47 HB3 0.10 -0.08 0.05 -0.04 1.99 2.02 3innB1 GLU 47 HG2 0.06 -0.03 -0.10 -0.04 2.34 2.23 3innB1 GLU 47 HG3 0.04 0.02 -0.11 -0.04 2.34 2.24 3innB1 ASN 48 H 0.00 0.40 -0.14 -0.55 8.53 8.25 3innB1 ASN 48 HA 0.04 0.09 0.92 -0.75 4.76 5.05 3innB1 ASN 48 HB2 0.03 0.09 -0.14 -0.04 2.88 2.83 3innB1 ASN 48 HB3 0.05 0.05 -0.18 -0.04 2.79 2.67 3innB1 ASN 48 HD21 0.32 -0.08 -0.21 -0.04 7.03 7.02 3innB1 ASN 48 HD22 0.06 0.49 -0.02 -0.04 7.74 8.22 3innB1 ASP 49 H 0.02 0.22 0.31 -0.55 8.40 8.40 3innB1 ASP 49 HA 0.01 0.13 0.59 -0.75 4.63 4.61 3innB1 ASP 49 HB2 0.02 0.02 0.19 -0.04 2.71 2.90 3innB1 ASP 49 HB3 0.01 -0.01 0.12 -0.04 2.70 2.78 3innB1 VAL 50 H 0.04 0.49 0.21 -0.55 8.24 8.44 3innB1 VAL 50 HA 0.05 0.16 0.88 -0.75 4.13 4.47 3innB1 VAL 50 HB 0.06 0.03 0.01 -0.04 2.12 2.18 3innB1 VAL 50 HG13 0.17 -0.02 -0.25 -0.04 0.97 0.83 3innB1 VAL 50 HG23 0.09 -0.00 -0.14 -0.04 0.95 0.86 3innB1 THR 51 H 0.06 0.18 0.19 -0.55 8.28 8.15 3innB1 THR 51 HA 0.09 0.31 1.08 -0.75 4.39 5.12 3innB1 THR 51 HB 0.00 -0.01 0.10 -0.04 4.32 4.37 3innB1 THR 51 HG23 0.00 -0.01 -0.25 -0.04 1.22 0.92 3innB1 LEU 52 H 0.17 0.85 0.38 -0.55 8.37 9.22 3innB1 LEU 52 HA 0.19 0.28 1.03 -0.75 4.35 5.09 3innB1 LEU 52 HB2 0.12 0.00 -0.11 -0.04 1.64 1.61 3innB1 LEU 52 HB3 0.17 0.02 0.08 -0.04 1.64 1.86 3innB1 LEU 52 HG 0.17 0.06 -0.14 -0.04 1.64 1.69 3innB1 LEU 52 HD13 -0.17 0.01 -0.15 -0.04 0.93 0.57 3innB1 LEU 52 HD23 0.14 -0.04 -0.41 -0.04 0.89 0.55 3innB1 VAL 53 H 0.15 0.67 0.38 -0.55 8.24 8.89 3innB1 VAL 53 HA 0.11 0.22 1.00 -0.75 4.13 4.70 3innB1 VAL 53 HB 0.05 -0.05 0.09 -0.04 2.12 2.18 3innB1 VAL 53 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 3innB1 VAL 53 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.81 3innB1 SER 54 H 0.16 0.36 0.22 -0.55 8.46 8.66 3innB1 SER 54 HA 0.22 0.31 1.10 -0.75 4.49 5.36 3innB1 SER 54 HB2 0.25 0.07 -0.02 -0.04 3.95 4.20 3innB1 SER 54 HB3 0.55 0.02 0.03 -0.04 3.93 4.49 3innB1 ILE 55 H 0.03 0.73 0.24 -0.55 8.25 8.70 3innB1 ILE 55 HA 0.02 0.11 0.66 -0.75 4.18 4.21 3innB1 ILE 55 HB -0.02 0.05 0.09 -0.04 1.89 1.97 3innB1 ILE 55 HG12 -0.08 -0.14 -0.09 -0.04 1.49 1.15 3innB1 ILE 55 HG13 -0.02 0.05 -0.45 -0.04 1.21 0.75 3innB1 ILE 55 HG23 -0.05 -0.03 -0.30 -0.04 0.93 0.50 3innB1 ILE 55 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 3innB1 PHE 56 H 0.12 0.57 0.17 -0.55 8.34 8.64 3innB1 PHE 56 HA -0.04 0.11 0.47 -0.75 4.62 4.41 3innB1 PHE 56 HB2 -0.12 0.13 -0.17 -0.04 3.15 2.95 3innB1 PHE 56 HB3 0.00 -0.03 -0.02 -0.04 3.06 2.97 3innB1 PHE 56 HD2 -0.03 0.09 -0.08 -0.04 7.28 7.22 3innB1 PHE 56 HE2 -0.01 -0.11 -0.23 -0.04 7.38 6.99 3innB1 PHE 56 HZ -0.08 -0.04 -0.02 -0.04 7.32 7.14 3innB1 VAL 57 H -0.26 0.19 0.02 -0.55 8.24 7.65 3innB1 VAL 57 HA -0.03 0.07 0.72 -0.75 4.13 4.13 3innB1 VAL 57 HB -0.13 -0.02 0.15 -0.04 2.12 2.08 3innB1 VAL 57 HG13 -0.06 0.00 -0.12 -0.04 0.97 0.75 3innB1 VAL 57 HG23 0.09 -0.00 0.04 -0.04 0.95 1.04 3innB1 ASN 58 H -0.05 0.18 0.07 -0.55 8.53 8.18 3innB1 ASN 58 HA -0.45 0.17 0.36 -0.75 4.76 4.09 3innB1 ASN 58 HB2 0.16 0.11 -0.04 -0.04 2.88 3.07 3innB1 ASN 58 HB3 0.05 -0.02 0.10 -0.04 2.79 2.88 3innB1 ASN 58 HD21 0.12 0.11 -0.10 -0.04 7.03 7.11 3innB1 ASN 58 HD22 0.07 0.01 -0.16 -0.04 7.74 7.61 3innB1 PRO 59 HA 0.24 0.08 0.34 -0.51 4.44 4.60 3innB1 PRO 59 HB2 0.07 0.06 -0.02 -0.04 2.28 2.35 3innB1 PRO 59 HB3 0.07 0.04 0.09 -0.04 2.02 2.18 3innB1 PRO 59 HG2 0.25 0.03 0.08 -0.04 2.03 2.35 3innB1 PRO 59 HG3 0.19 0.03 0.09 -0.04 2.03 2.30 3innB1 PRO 59 HD2 0.31 0.07 0.24 -0.04 3.68 4.26 3innB1 PRO 59 HD3 -0.06 0.32 0.27 -0.04 3.65 4.15 3innB1 LEU 60 H 0.11 0.08 -0.31 -0.55 8.37 7.71 3innB1 LEU 60 HA -0.02 0.15 0.36 -0.75 4.35 4.09 3innB1 LEU 60 HB2 0.04 0.00 0.01 -0.04 1.64 1.65 3innB1 LEU 60 HB3 -0.03 -0.01 0.07 -0.04 1.64 1.63 3innB1 LEU 60 HG -0.23 -0.04 0.02 -0.04 1.64 1.34 3innB1 LEU 60 HD13 -0.13 0.01 -0.01 -0.04 0.93 0.76 3innB1 LEU 60 HD23 -0.20 0.00 -0.03 -0.04 0.89 0.62 3innB1 GLN 61 H -0.04 0.28 -0.35 -0.55 8.47 7.81 3innB1 GLN 61 HA -0.21 0.15 0.85 -0.75 4.36 4.39 3innB1 GLN 61 HB2 -0.38 0.01 0.15 -0.04 2.15 1.89 3innB1 GLN 61 HB3 -0.16 -0.18 -0.10 -0.04 2.02 1.54 3innB1 GLN 61 HG2 -0.10 0.01 -0.02 -0.04 2.40 2.26 3innB1 GLN 61 HG3 -0.48 0.05 -0.05 -0.04 2.39 1.87 3innB1 GLN 61 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 3innB1 GLN 61 HE22 -0.20 0.02 -0.00 -0.04 7.69 7.47 3innB1 PHE 62 H 0.05 0.39 -0.30 -0.55 8.34 7.93 3innB1 PHE 62 HA -0.06 0.11 0.60 -0.75 4.62 4.51 3innB1 PHE 62 HB2 -0.03 0.08 0.08 -0.04 3.15 3.23 3innB1 PHE 62 HB3 -0.03 -0.11 0.17 -0.04 3.06 3.04 3innB1 PHE 62 HD2 -0.04 0.03 -0.07 -0.04 7.28 7.16 3innB1 PHE 62 HE2 -0.04 -0.07 -0.08 -0.04 7.38 7.15 3innB1 PHE 62 HZ -0.01 -0.05 -0.03 -0.04 7.32 7.19 3innB1 GLY 63 H 0.14 0.04 0.09 -0.55 8.43 8.15 3innB1 GLY 63 HA2 0.02 0.13 0.48 -0.51 4.01 4.14 3innB1 GLY 63 HA3 0.04 0.01 0.26 -0.51 4.01 3.81 3innB1 ALA 64 H 0.01 0.14 0.07 -0.55 8.40 8.08 3innB1 ALA 64 HA 0.02 0.13 0.54 -0.75 4.34 4.28 3innB1 ALA 64 HB3 0.00 0.01 0.15 -0.04 1.41 1.53 3innB1 ASN 65 H 0.02 0.58 0.00 -0.55 8.53 8.58 3innB1 ASN 65 HA -0.00 0.04 0.07 -0.75 4.76 4.11 3innB1 LEU 75 HA -0.11 -0.02 0.24 -0.75 4.35 3.71 3innB1 LEU 75 HB2 -0.07 0.05 0.07 -0.04 1.64 1.65 3innB1 LEU 75 HB3 -0.04 -0.04 0.08 -0.04 1.64 1.59 3innB1 LEU 75 HG -0.01 0.07 -0.04 -0.04 1.64 1.61 3innB1 LEU 75 HD13 -0.01 -0.02 -0.29 -0.04 0.93 0.57 3innB1 LEU 75 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 3innB1 GLU 76 H -0.03 0.22 0.13 -0.55 8.60 8.38 3innB1 GLU 76 HA -0.02 0.12 0.52 -0.75 4.29 4.16 3innB1 ARG 77 H -0.03 0.14 -0.05 -0.55 8.46 7.97 3innB1 ARG 77 HA -0.02 0.13 0.51 -0.75 4.34 4.21 3innB1 ARG 77 HB2 -0.01 0.05 0.09 -0.04 1.90 1.98 3innB1 ARG 77 HB3 -0.04 -0.00 0.09 -0.04 1.80 1.81 3innB1 ARG 77 HG2 -0.01 -0.02 -0.33 -0.04 1.67 1.26 3innB1 ARG 77 HG3 -0.00 0.02 -0.03 -0.04 1.67 1.62 3innB1 ARG 77 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 3innB1 ARG 77 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3innB1 ASP 78 H -0.07 0.15 -0.22 -0.55 8.40 7.71 3innB1 ASP 78 HA -0.05 0.01 0.40 -0.75 4.63 4.24 3innB1 ASP 78 HB2 -0.09 0.16 0.12 -0.04 2.71 2.86 3innB1 ASP 78 HB3 -0.09 0.04 -0.03 -0.04 2.70 2.58 3innB1 ALA 79 H -0.03 0.67 -0.17 -0.55 8.40 8.32 3innB1 ALA 79 HA 0.00 0.01 0.27 -0.75 4.34 3.87 3innB1 ALA 79 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 3innB1 GLY 80 H -0.01 0.39 -0.41 -0.55 8.43 7.85 3innB1 GLY 80 HA2 -0.00 0.03 0.37 -0.51 4.01 3.90 3innB1 GLY 80 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87 3innB1 LEU 81 H 0.00 0.52 -0.10 -0.55 8.37 8.25 3innB1 LEU 81 HA 0.02 0.03 0.44 -0.75 4.35 4.08 3innB1 LEU 81 HB2 -0.00 0.11 0.12 -0.04 1.64 1.83 3innB1 LEU 81 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.48 3innB1 LEU 81 HG 0.01 0.11 0.03 -0.04 1.64 1.74 3innB1 LEU 81 HD13 0.02 -0.05 -0.12 -0.04 0.93 0.73 3innB1 LEU 81 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 3innB1 LEU 82 H 0.01 0.48 -0.26 -0.55 8.37 8.06 3innB1 LEU 82 HA -0.00 0.02 0.30 -0.75 4.35 3.91 3innB1 LEU 82 HB2 0.02 0.09 0.03 -0.04 1.64 1.74 3innB1 LEU 82 HB3 0.00 -0.00 -0.07 -0.04 1.64 1.53 3innB1 LEU 82 HG -0.02 0.13 -0.05 -0.04 1.64 1.66 3innB1 LEU 82 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.69 3innB1 LEU 82 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 3innB1 HIS 83 H 0.11 0.67 -0.08 -0.55 8.41 8.57 3innB1 HIS 83 HA -0.03 0.04 0.46 -0.75 4.63 4.34 3innB1 HIS 83 HB2 -0.02 0.04 0.11 -0.04 3.26 3.36 3innB1 HIS 83 HB3 -0.02 0.08 0.19 -0.04 3.20 3.41 3innB1 HIS 83 HD2 -0.03 0.03 0.07 -0.04 6.97 6.99 3innB1 HIS 83 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 3innB1 ASP 84 H 0.09 0.56 -0.11 -0.55 8.40 8.40 3innB1 ASP 84 HA 0.02 0.05 0.44 -0.75 4.63 4.39 3innB1 ASP 84 HB2 0.03 0.05 0.11 -0.04 2.71 2.86 3innB1 ASP 84 HB3 0.02 -0.05 0.04 -0.04 2.70 2.66 3innB1 ALA 85 H -0.00 0.41 -0.27 -0.55 8.40 7.99 3innB1 ALA 85 HA -0.02 0.05 0.58 -0.75 4.34 4.19 3innB1 ALA 85 HB3 -0.02 -0.04 0.05 -0.04 1.41 1.37 3innB1 GLN 86 H -0.09 0.36 -0.59 -0.55 8.47 7.61 3innB1 GLN 86 HA -0.14 0.08 0.26 -0.75 4.36 3.80 3innB1 GLN 86 HB2 -0.06 0.16 0.13 -0.04 2.15 2.34 3innB1 GLN 86 HB3 -0.07 -0.05 0.12 -0.04 2.02 1.98 3innB1 GLN 86 HG2 -0.06 0.10 -0.37 -0.04 2.40 2.03 3innB1 GLN 86 HG3 -0.05 -0.04 -0.21 -0.04 2.39 2.05 3innB1 GLN 86 HE21 -0.08 -0.07 -0.00 -0.04 6.97 6.78 3innB1 GLN 86 HE22 -0.11 0.10 0.01 -0.04 7.69 7.65 3innB1 VAL 87 H -0.07 0.38 -0.09 -0.55 8.24 7.92 3innB1 VAL 87 HA -0.03 0.05 0.50 -0.75 4.13 3.90 3innB1 VAL 87 HB -0.02 -0.03 -0.13 -0.04 2.12 1.89 3innB1 VAL 87 HG13 0.02 -0.04 -0.25 -0.04 0.97 0.67 3innB1 VAL 87 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 3innB1 ASP 88 H -0.02 0.34 0.33 -0.55 8.40 8.50 3innB1 ASP 88 HA -0.25 0.16 0.58 -0.75 4.63 4.37 3innB1 ASP 88 HB2 0.05 0.00 0.18 -0.04 2.71 2.91 3innB1 ASP 88 HB3 -0.36 -0.00 0.10 -0.04 2.70 2.39 3innB1 TYR 89 H 0.08 0.41 0.25 -0.55 8.29 8.48 3innB1 TYR 89 HA 0.01 0.33 0.99 -0.75 4.56 5.13 3innB1 TYR 89 HB2 0.01 -0.08 0.01 -0.04 3.06 2.96 3innB1 TYR 89 HB3 0.01 -0.01 -0.08 -0.04 2.98 2.86 3innB1 TYR 89 HD2 -0.01 -0.04 -0.13 -0.04 7.15 6.93 3innB1 TYR 89 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.71 3innB1 LEU 90 H 0.09 0.68 0.24 -0.55 8.37 8.83 3innB1 LEU 90 HA 0.12 0.30 0.95 -0.75 4.35 4.97 3innB1 LEU 90 HB2 0.04 -0.01 -0.06 -0.04 1.64 1.57 3innB1 LEU 90 HB3 0.03 -0.01 0.05 -0.04 1.64 1.67 3innB1 LEU 90 HG 0.00 -0.04 -0.32 -0.04 1.64 1.24 3innB1 LEU 90 HD13 0.03 0.03 -0.18 -0.04 0.93 0.77 3innB1 LEU 90 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.72 3innB1 PHE 91 H 0.24 0.73 0.30 -0.55 8.34 9.05 3innB1 PHE 91 HA -0.05 0.20 0.88 -0.75 4.62 4.90 3innB1 PHE 91 HB2 -0.01 0.03 -0.06 -0.04 3.15 3.07 3innB1 PHE 91 HB3 0.06 -0.06 0.15 -0.04 3.06 3.17 3innB1 PHE 91 HD2 -0.03 -0.01 -0.19 -0.04 7.28 7.01 3innB1 PHE 91 HE2 -0.11 -0.07 -0.45 -0.04 7.38 6.71 3innB1 PHE 91 HZ -0.15 -0.03 -0.20 -0.04 7.32 6.90 3innB1 ALA 92 H -0.16 0.66 0.17 -0.55 8.40 8.52 3innB1 ALA 92 HA -0.16 0.36 0.99 -0.75 4.34 4.77 3innB1 ALA 92 HB3 -0.01 -0.04 0.03 -0.04 1.41 1.35 3innB1 PRO 93 HA -0.10 0.05 0.67 -0.51 4.44 4.55 3innB1 PRO 93 HB2 -0.40 0.04 -0.03 -0.04 2.28 1.84 3innB1 PRO 93 HB3 -0.53 0.13 0.05 -0.04 2.02 1.62 3innB1 PRO 93 HG2 -0.90 -0.03 -0.06 -0.04 2.03 1.01 3innB1 PRO 93 HG3 -1.08 0.02 -0.08 -0.04 2.03 0.85 3innB1 PRO 93 HD2 -0.43 0.30 0.09 -0.04 3.68 3.60 3innB1 PRO 93 HD3 -1.78 0.05 -0.29 -0.04 3.65 1.59 3innB1 THR 94 H -0.03 0.07 0.21 -0.55 8.28 7.98 3innB1 THR 94 HA 0.08 0.19 0.71 -0.75 4.39 4.61 3innB1 THR 94 HB 0.03 -0.03 0.17 -0.04 4.32 4.45 3innB1 THR 94 HG23 -0.03 0.04 0.07 -0.04 1.22 1.26 3innB1 VAL 95 H 0.14 0.19 0.14 -0.55 8.24 8.16 3innB1 VAL 95 HA 0.38 0.12 0.42 -0.75 4.13 4.29 3innB1 VAL 95 HB 0.13 -0.02 0.10 -0.04 2.12 2.28 3innB1 VAL 95 HG13 0.30 0.03 -0.05 -0.04 0.97 1.22 3innB1 VAL 95 HG23 0.13 0.02 0.10 -0.04 0.95 1.17 3innB1 SER 96 H 0.06 0.04 -0.21 -0.55 8.46 7.80 3innB1 SER 96 HA 0.07 0.28 0.12 -0.75 4.49 4.20 3innB1 SER 96 HB2 0.02 -0.08 -0.03 -0.04 3.95 3.82 3innB1 SER 96 HB3 0.03 0.07 -0.04 -0.04 3.93 3.94 3innB1 ASP 97 H -0.03 0.03 -0.35 -0.55 8.40 7.51 3innB1 ASP 97 HA -0.01 0.03 0.52 -0.75 4.63 4.41 3innB1 ASP 97 HB2 -0.12 0.13 0.16 -0.04 2.71 2.84 3innB1 ASP 97 HB3 -0.02 0.04 0.15 -0.04 2.70 2.83 3innB1 MET 98 H -0.23 0.30 -0.29 -0.55 8.47 7.70 3innB1 MET 98 HA -0.28 0.08 0.64 -0.75 4.52 4.21 3innB1 MET 98 HB2 -0.81 0.04 0.08 -0.04 2.15 1.42 3innB1 MET 98 HB3 -1.25 -0.04 -0.08 -0.04 2.03 0.62 3innB1 MET 98 HG2 -0.80 -0.03 -0.12 -0.04 2.63 1.65 3innB1 MET 98 HG3 -2.11 -0.03 -0.09 -0.04 2.56 0.28 3innB1 MET 98 HE3 -0.27 -0.01 -0.06 -0.04 2.10 1.73 3innB1 TYR 99 H -0.08 0.72 0.04 -0.55 8.29 8.41 3innB1 TYR 99 HA 0.03 0.18 0.84 -0.75 4.56 4.86 3innB1 TYR 99 HB2 0.08 -0.03 0.12 -0.04 3.06 3.20 3innB1 TYR 99 HB3 0.06 0.03 0.05 -0.04 2.98 3.07 3innB1 TYR 99 HD2 0.13 0.07 -0.01 -0.04 7.15 7.29 3innB1 TYR 99 HE2 0.21 -0.04 -0.02 -0.04 6.85 6.96 3innB1 PRO 100 HA 0.06 -0.02 0.48 -0.51 4.44 4.44 3innB1 PRO 100 HB2 0.04 -0.04 0.02 -0.04 2.28 2.25 3innB1 PRO 100 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 3innB1 PRO 100 HG2 0.05 -0.02 0.02 -0.04 2.03 2.04 3innB1 PRO 100 HG3 0.03 -0.01 0.03 -0.04 2.03 2.04 3innB1 PRO 100 HD2 0.09 0.13 0.02 -0.04 3.68 3.87 3innB1 PRO 100 HD3 0.02 0.19 -0.35 -0.04 3.65 3.48 3innB1 ARG 101 H 0.09 0.23 -0.24 -0.55 8.46 7.99 3innB1 ARG 101 HA 0.05 0.14 0.61 -0.75 4.34 4.38 3innB1 ARG 101 HB2 0.03 0.02 0.09 -0.04 1.90 1.99 3innB1 ARG 101 HB3 0.03 -0.01 -0.12 -0.04 1.80 1.66 3innB1 ARG 101 HG2 0.05 -0.08 -0.07 -0.04 1.67 1.53 3innB1 ARG 101 HG3 0.04 0.17 -0.24 -0.04 1.67 1.59 3innB1 ARG 101 HD2 0.02 0.00 -0.04 -0.04 3.22 3.17 3innB1 ARG 101 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.12 3innB1 PRO 102 HA -0.01 0.02 0.32 -0.51 4.44 4.26 3innB1 PRO 102 HB2 -0.01 0.08 -0.12 -0.04 2.28 2.19 3innB1 PRO 102 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 3innB1 PRO 102 HG2 0.01 0.03 0.04 -0.04 2.03 2.06 3innB1 PRO 102 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 3innB1 PRO 102 HD2 0.02 0.08 0.16 -0.04 3.68 3.90 3innB1 PRO 102 HD3 0.03 0.15 0.15 -0.04 3.65 3.93 3innB1 MET 103 H -0.14 0.08 0.16 -0.55 8.47 8.03 3innB1 MET 103 HA -0.00 0.03 0.64 -0.75 4.52 4.43 3innB1 MET 103 HB2 -0.17 -0.04 0.14 -0.04 2.15 2.03 3innB1 MET 103 HB3 -0.06 0.13 0.03 -0.04 2.03 2.09 3innB1 MET 103 HG2 -0.32 0.00 0.10 -0.04 2.63 2.37 3innB1 MET 103 HG3 -0.40 -0.04 0.04 -0.04 2.56 2.12 3innB1 MET 103 HE3 0.09 -0.01 -0.00 -0.04 2.10 2.14 3innB1 GLN 104 H 0.00 0.12 0.20 -0.55 8.47 8.24 3innB1 GLN 104 HA -0.01 0.22 0.81 -0.75 4.36 4.62 3innB1 GLN 104 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 3innB1 GLN 104 HB3 0.00 -0.02 0.05 -0.04 2.02 2.01 3innB1 GLN 104 HG2 -0.00 0.00 -0.00 -0.04 2.40 2.36 3innB1 GLN 104 HG3 -0.00 0.09 -0.25 -0.04 2.39 2.19 3innB1 GLN 104 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.89 3innB1 GLN 104 HE22 0.00 0.00 -0.04 -0.04 7.69 7.61 3innB1 THR 105 H 0.01 0.02 0.09 -0.55 8.28 7.85 3innB1 THR 105 HA 0.01 0.11 0.59 -0.75 4.39 4.35 3innB1 THR 105 HB 0.03 -0.01 0.04 -0.04 4.32 4.34 3innB1 THR 105 HG23 0.02 0.02 -0.11 -0.04 1.22 1.10 3innB1 VAL 106 H 0.01 0.25 0.16 -0.55 8.24 8.11 3innB1 VAL 106 HA 0.01 0.16 0.81 -0.75 4.13 4.35 3innB1 VAL 106 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 3innB1 VAL 106 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 3innB1 VAL 106 HG23 -0.00 0.04 -0.25 -0.04 0.95 0.69 3innB1 VAL 107 H 0.02 0.21 0.11 -0.55 8.24 8.03 3innB1 VAL 107 HA 0.02 0.20 0.76 -0.75 4.13 4.36 3innB1 VAL 107 HB 0.03 -0.06 -0.22 -0.04 2.12 1.82 3innB1 VAL 107 HG13 0.02 0.02 -0.10 -0.04 0.97 0.88 3innB1 VAL 107 HG23 0.03 0.02 -0.10 -0.04 0.95 0.86 3innB1 ASP 108 H 0.02 0.36 0.12 -0.55 8.40 8.36 3innB1 ASP 108 HA 0.04 0.07 0.54 -0.75 4.63 4.53 3innB1 ASP 108 HB2 0.03 0.03 -0.23 -0.04 2.71 2.50 3innB1 ASP 108 HB3 0.03 0.07 -0.08 -0.04 2.70 2.67 3innB1 VAL 109 H 0.05 0.09 -0.07 -0.55 8.24 7.75 3innB1 VAL 109 HA 0.01 0.28 0.72 -0.75 4.13 4.39 3innB1 VAL 109 HB -0.01 -0.08 0.15 -0.04 2.12 2.14 3innB1 VAL 109 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.91 3innB1 VAL 109 HG23 -0.00 0.06 -0.17 -0.04 0.95 0.79 3innB1 PRO 110 HA 0.05 -0.03 0.06 -0.51 4.44 4.01 3innB1 PRO 110 HB2 0.02 0.10 0.06 -0.04 2.28 2.42 3innB1 PRO 110 HB3 0.03 0.07 0.01 -0.04 2.02 2.09 3innB1 PRO 110 HG2 0.02 0.11 -0.01 -0.04 2.03 2.11 3innB1 PRO 110 HG3 0.03 -0.05 -0.05 -0.04 2.03 1.93 3innB1 PRO 110 HD2 0.02 0.20 0.03 -0.04 3.68 3.88 3innB1 PRO 110 HD3 0.02 0.12 -0.58 -0.04 3.65 3.17 3innB1 PRO 111 HA 0.02 0.12 0.31 -0.51 4.44 4.37 3innB1 PRO 111 HB2 0.00 0.05 -0.03 -0.04 2.28 2.26 3innB1 PRO 111 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 3innB1 PRO 111 HG2 0.01 0.07 0.01 -0.04 2.03 2.08 3innB1 PRO 111 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 3innB1 PRO 111 HD2 0.01 0.06 -0.22 -0.04 3.68 3.49 3innB1 PRO 111 HD3 0.01 0.11 0.08 -0.04 3.65 3.82 3innB1 LEU 112 H 0.00 0.20 -0.19 -0.55 8.37 7.83 3innB1 LEU 112 HA -0.01 0.22 0.70 -0.75 4.35 4.51 3innB1 LEU 112 HB2 -0.04 0.01 0.07 -0.04 1.64 1.64 3innB1 LEU 112 HB3 -0.08 -0.03 -0.07 -0.04 1.64 1.42 3innB1 LEU 112 HG -0.02 -0.07 -0.07 -0.04 1.64 1.45 3innB1 LEU 112 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.70 3innB1 LEU 112 HD23 -0.01 0.06 -0.06 -0.04 0.89 0.84 3innB1 GLY 113 H 0.03 0.50 -0.06 -0.55 8.43 8.36 3innB1 GLY 113 HA2 0.10 0.01 0.27 -0.51 4.01 3.88 3innB1 GLY 113 HA3 0.18 -0.16 0.23 -0.51 4.01 3.75 3innB1 ASN 114 H 0.06 0.35 -0.41 -0.55 8.53 7.98 3innB1 ASN 114 HA 0.07 0.26 0.57 -0.75 4.76 4.91 3innB1 ASN 114 HB2 0.03 0.01 0.04 -0.04 2.88 2.92 3innB1 ASN 114 HB3 0.02 0.12 0.16 -0.04 2.79 3.05 3innB1 ASN 114 HD21 0.04 -0.11 -0.07 -0.04 7.03 6.85 3innB1 ASN 114 HD22 0.04 0.16 -0.06 -0.04 7.74 7.83 3innB1 GLN 115 H 0.05 0.27 -0.56 -0.55 8.47 7.68 3innB1 GLN 115 HA 0.02 0.17 0.67 -0.75 4.36 4.46 3innB1 GLN 115 HB2 0.03 0.02 0.03 -0.04 2.15 2.18 3innB1 GLN 115 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 3innB1 GLN 115 HG2 0.02 0.11 0.03 -0.04 2.40 2.52 3innB1 GLN 115 HG3 0.02 0.09 0.03 -0.04 2.39 2.49 3innB1 GLN 115 HE21 0.01 -0.11 -0.06 -0.04 6.97 6.78 3innB1 GLN 115 HE22 0.01 0.33 0.02 -0.04 7.69 8.01 3innB1 ILE 116 H 0.01 0.17 0.10 -0.55 8.25 7.98 3innB1 ILE 116 HA -0.03 0.04 0.31 -0.75 4.18 3.76 3innB1 ILE 116 HB 0.10 0.03 -0.04 -0.04 1.89 1.94 3innB1 ILE 116 HG12 0.05 0.04 -0.01 -0.04 1.49 1.53 3innB1 ILE 116 HG13 0.05 0.02 -0.21 -0.04 1.21 1.04 3innB1 ILE 116 HG23 0.02 -0.01 0.00 -0.04 0.93 0.90 3innB1 ILE 116 HD13 0.12 -0.01 -0.09 -0.04 0.88 0.86 3innB1 GLU 117 H 0.01 0.08 0.17 -0.55 8.60 8.31 3innB1 GLU 117 HA -0.20 0.07 0.44 -0.75 4.29 3.85 3innB1 GLU 117 HB2 -0.12 0.04 0.02 -0.04 2.09 1.99 3innB1 GLU 117 HB3 -0.17 -0.02 0.09 -0.04 1.99 1.84 3innB1 GLU 117 HG2 0.25 -0.06 0.14 -0.04 2.34 2.63 3innB1 GLU 117 HG3 0.39 0.06 0.00 -0.04 2.34 2.75 3innB1 GLY 118 H 0.09 0.30 -0.15 -0.55 8.43 8.12 3innB1 GLY 118 HA2 -0.33 -0.10 0.30 -0.51 4.01 3.38 3innB1 GLY 118 HA3 0.10 0.40 0.27 -0.51 4.01 4.27 3innB1 GLU 119 H -0.07 0.23 -1.10 -0.55 8.60 7.11 3innB1 GLU 119 HA -0.04 -0.05 0.21 -0.75 4.29 3.65 3innB1 ALA 120 H -0.04 0.09 0.03 -0.55 8.40 7.94 3innB1 ALA 120 HA -0.01 0.18 0.79 -0.75 4.34 4.55 3innB1 ALA 120 HB3 -0.01 -0.03 0.12 -0.04 1.41 1.45 3innB1 ARG 121 H 0.00 0.28 0.10 -0.55 8.46 8.29 3innB1 ARG 121 HA -0.01 0.10 0.81 -0.75 4.34 4.49 3innB1 ARG 121 HB2 0.01 0.10 0.01 -0.04 1.90 1.99 3innB1 ARG 121 HB3 0.00 -0.08 0.08 -0.04 1.80 1.77 3innB1 ARG 121 HG2 -0.06 0.09 -0.63 -0.04 1.67 1.03 3innB1 ARG 121 HG3 -0.09 0.30 -0.58 -0.04 1.67 1.26 3innB1 ARG 121 HD2 -0.33 0.24 -0.10 -0.04 3.22 3.00 3innB1 ARG 121 HD3 -0.18 -0.08 -0.08 -0.04 3.22 2.84 3innB1 PRO 122 HA 0.02 0.10 0.63 -0.51 4.44 4.68 3innB1 PRO 122 HB2 0.02 0.04 -0.14 -0.04 2.28 2.15 3innB1 PRO 122 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 3innB1 PRO 122 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 3innB1 PRO 122 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 3innB1 PRO 122 HD2 0.01 0.13 0.18 -0.04 3.68 3.95 3innB1 PRO 122 HD3 0.01 0.14 0.01 -0.04 3.65 3.77 3innB1 GLY 123 H 0.02 0.15 0.04 -0.55 8.43 8.10 3innB1 GLY 123 HA2 0.07 0.06 0.37 -0.51 4.01 4.00 3innB1 GLY 123 HA3 0.03 -0.00 0.36 -0.51 4.01 3.89 3innB1 HIS 124 H 0.14 0.61 0.34 -0.55 8.41 8.95 3innB1 HIS 124 HA -0.15 0.07 0.37 -0.75 4.63 4.17 3innB1 HIS 124 HB2 -0.04 0.19 0.13 -0.04 3.26 3.51 3innB1 HIS 124 HB3 -0.03 0.04 0.06 -0.04 3.20 3.23 3innB1 HIS 124 HD2 -0.12 -0.00 -0.04 -0.04 6.97 6.77 3innB1 HIS 124 HE1 -0.16 -0.07 -0.08 -0.04 7.75 7.39 3innB1 PHE 125 H 0.19 0.05 -0.31 -0.55 8.34 7.72 3innB1 PHE 125 HA -0.08 0.23 0.88 -0.75 4.62 4.90 3innB1 PHE 125 HB2 0.02 -0.00 0.02 -0.04 3.15 3.15 3innB1 PHE 125 HB3 -0.01 -0.04 0.11 -0.04 3.06 3.07 3innB1 PHE 125 HD2 0.05 0.03 -0.00 -0.04 7.28 7.32 3innB1 PHE 125 HE2 0.12 -0.00 -0.03 -0.04 7.38 7.43 3innB1 PHE 125 HZ 0.16 -0.05 -0.05 -0.04 7.32 7.34 3innB1 ALA 126 H 0.03 0.41 -0.28 -0.55 8.40 8.01 3innB1 ALA 126 HA 0.05 0.13 0.52 -0.75 4.34 4.28 3innB1 ALA 126 HB3 0.01 0.02 0.09 -0.04 1.41 1.50 3innB1 GLY 127 H -0.05 0.27 -0.18 -0.55 8.43 7.92 3innB1 GLY 127 HA2 -0.01 0.05 0.27 -0.51 4.01 3.81 3innB1 GLY 127 HA3 -0.06 0.21 -0.11 -0.51 4.01 3.54 3innB1 VAL 128 H -0.01 0.14 -0.32 -0.55 8.24 7.50 3innB1 VAL 128 HA 0.04 0.04 0.41 -0.75 4.13 3.87 3innB1 VAL 128 HB 0.16 0.13 0.12 -0.04 2.12 2.49 3innB1 VAL 128 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.89 3innB1 VAL 128 HG23 0.04 -0.00 0.03 -0.04 0.95 0.99 3innB1 ALA 129 H 0.06 0.56 -0.08 -0.55 8.40 8.39 3innB1 ALA 129 HA -0.00 0.01 0.18 -0.75 4.34 3.77 3innB1 ALA 129 HB3 0.03 0.05 -0.11 -0.04 1.41 1.34 3innB1 THR 130 H 0.03 0.73 -0.12 -0.55 8.28 8.37 3innB1 THR 130 HA 0.04 0.00 0.49 -0.75 4.39 4.17 3innB1 THR 130 HB 0.05 0.05 0.14 -0.04 4.32 4.52 3innB1 THR 130 HG23 0.05 0.01 -0.07 -0.04 1.22 1.16 3innB1 VAL 131 H 0.08 0.59 -0.09 -0.55 8.24 8.27 3innB1 VAL 131 HA 0.17 0.06 0.37 -0.75 4.13 3.97 3innB1 VAL 131 HB 0.23 -0.01 0.09 -0.04 2.12 2.40 3innB1 VAL 131 HG13 0.12 0.03 -0.02 -0.04 0.97 1.06 3innB1 VAL 131 HG23 0.30 -0.02 -0.02 -0.04 0.95 1.16 3innB1 VAL 132 H 0.01 0.60 -0.14 -0.55 8.24 8.16 3innB1 VAL 132 HA -0.10 0.01 0.50 -0.75 4.13 3.78 3innB1 VAL 132 HB -0.12 0.10 0.04 -0.04 2.12 2.10 3innB1 VAL 132 HG13 -0.61 -0.00 -0.17 -0.04 0.97 0.15 3innB1 VAL 132 HG23 0.07 -0.01 -0.02 -0.04 0.95 0.95 3innB1 SER 133 H -0.06 0.56 -0.18 -0.55 8.46 8.23 3innB1 SER 133 HA -0.00 0.03 0.42 -0.75 4.49 4.18 3innB1 SER 133 HB2 0.03 0.08 0.13 -0.04 3.95 4.15 3innB1 SER 133 HB3 0.05 -0.03 -0.06 -0.04 3.93 3.85 3innB1 LYS 134 H 0.03 0.48 -0.27 -0.55 8.42 8.11 3innB1 LYS 134 HA 0.05 0.05 0.46 -0.75 4.32 4.13 3innB1 LYS 134 HB2 0.09 0.04 0.10 -0.04 1.87 2.06 3innB1 LYS 134 HB3 0.09 0.05 0.13 -0.04 1.79 2.02 3innB1 LYS 134 HG2 0.02 -0.03 -0.11 -0.04 1.46 1.29 3innB1 LYS 134 HG3 0.05 -0.02 0.04 -0.04 1.46 1.49 3innB1 LYS 134 HD2 0.18 -0.04 0.00 -0.04 1.69 1.80 3innB1 LYS 134 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 3innB1 LYS 134 HE2 -0.03 0.00 0.07 -0.04 2.99 3.00 3innB1 LYS 134 HE3 0.04 -0.06 0.03 -0.04 2.99 2.96 3innB1 LEU 135 H 0.04 0.59 -0.08 -0.55 8.37 8.37 3innB1 LEU 135 HA 0.03 -0.01 0.36 -0.75 4.35 3.97 3innB1 LEU 135 HB2 0.15 0.08 0.16 -0.04 1.64 1.99 3innB1 LEU 135 HB3 0.34 -0.05 -0.03 -0.04 1.64 1.86 3innB1 LEU 135 HG 0.14 0.11 0.06 -0.04 1.64 1.90 3innB1 LEU 135 HD13 0.27 -0.03 -0.09 -0.04 0.93 1.03 3innB1 LEU 135 HD23 0.26 -0.02 -0.05 -0.04 0.89 1.04 3innB1 PHE 136 H 0.05 0.56 -0.20 -0.55 8.34 8.20 3innB1 PHE 136 HA -0.04 0.00 0.41 -0.75 4.62 4.24 3innB1 PHE 136 HB2 0.06 0.13 0.05 -0.04 3.15 3.35 3innB1 PHE 136 HB3 0.04 0.02 -0.10 -0.04 3.06 2.98 3innB1 PHE 136 HD2 0.19 -0.03 -0.13 -0.04 7.28 7.27 3innB1 PHE 136 HE2 0.26 -0.04 -0.14 -0.04 7.38 7.43 3innB1 PHE 136 HZ 0.34 -0.06 -0.15 -0.04 7.32 7.40 3innB1 ASN 137 H 0.11 0.39 -0.30 -0.55 8.53 8.17 3innB1 ASN 137 HA 0.03 0.06 0.48 -0.75 4.76 4.58 3innB1 ASN 137 HB2 0.03 0.10 0.19 -0.04 2.88 3.16 3innB1 ASN 137 HB3 0.01 -0.07 0.01 -0.04 2.79 2.69 3innB1 ASN 137 HD21 0.05 -0.06 -0.05 -0.04 7.03 6.93 3innB1 ASN 137 HD22 0.04 -0.06 -0.04 -0.04 7.74 7.64 3innB1 ILE 138 H -0.04 0.40 -0.17 -0.55 8.25 7.88 3innB1 ILE 138 HA -0.13 -0.00 0.40 -0.75 4.18 3.69 3innB1 ILE 138 HB -0.18 0.09 0.15 -0.04 1.89 1.90 3innB1 ILE 138 HG12 -0.09 -0.09 -0.00 -0.04 1.49 1.26 3innB1 ILE 138 HG13 -0.05 0.18 0.02 -0.04 1.21 1.31 3innB1 ILE 138 HG23 -0.46 -0.03 -0.18 -0.04 0.93 0.21 3innB1 ILE 138 HD13 0.01 -0.04 -0.11 -0.04 0.88 0.70 3innB1 VAL 139 H -0.21 0.61 -0.05 -0.55 8.24 8.04 3innB1 VAL 139 HA -0.31 0.06 0.38 -0.75 4.13 3.50 3innB1 VAL 139 HB -0.57 0.05 0.00 -0.04 2.12 1.56 3innB1 VAL 139 HG13 -0.39 -0.02 -0.22 -0.04 0.97 0.29 3innB1 VAL 139 HG23 -0.73 -0.02 -0.10 -0.04 0.95 0.06 3innB1 GLY 140 H -0.10 0.45 -0.22 -0.55 8.43 8.02 3innB1 GLY 140 HA2 -0.07 0.07 0.28 -0.51 4.01 3.78 3innB1 GLY 140 HA3 -0.08 -0.03 0.40 -0.51 4.01 3.79 3innB1 PRO 141 HA -0.04 0.09 0.33 -0.51 4.44 4.31 3innB1 PRO 141 HB2 0.06 0.07 -0.09 -0.04 2.28 2.29 3innB1 PRO 141 HB3 0.03 -0.04 -0.15 -0.04 2.02 1.81 3innB1 PRO 141 HG2 -0.18 0.01 -0.21 -0.04 2.03 1.61 3innB1 PRO 141 HG3 0.16 -0.06 -0.13 -0.04 2.03 1.95 3innB1 PRO 141 HD2 -0.08 0.15 0.09 -0.04 3.68 3.80 3innB1 PRO 141 HD3 -0.16 -0.03 -0.09 -0.04 3.65 3.33 3innB1 ASP 142 H 0.00 0.35 0.40 -0.55 8.40 8.61 3innB1 ASP 142 HA -0.05 0.24 0.95 -0.75 4.63 5.02 3innB1 ASP 142 HB2 0.02 -0.00 0.20 -0.04 2.71 2.89 3innB1 ASP 142 HB3 -0.00 -0.04 0.10 -0.04 2.70 2.71 3innB1 ALA 143 H 0.05 0.49 0.31 -0.55 8.40 8.70 3innB1 ALA 143 HA -0.11 0.18 0.87 -0.75 4.34 4.53 3innB1 ALA 143 HB3 -0.05 -0.00 -0.06 -0.04 1.41 1.26 3innB1 ALA 144 H -0.20 0.75 0.36 -0.55 8.40 8.77 3innB1 ALA 144 HA 0.10 0.30 1.10 -0.75 4.34 5.08 3innB1 ALA 144 HB3 0.27 -0.01 -0.04 -0.04 1.41 1.59 3innB1 TYR 145 H -0.07 0.59 0.41 -0.55 8.29 8.66 3innB1 TYR 145 HA 0.06 0.25 1.01 -0.75 4.56 5.12 3innB1 TYR 145 HB2 -0.12 -0.01 0.08 -0.04 3.06 2.97 3innB1 TYR 145 HB3 -0.04 -0.05 -0.01 -0.04 2.98 2.84 3innB1 TYR 145 HD2 -0.01 0.08 -0.12 -0.04 7.15 7.06 3innB1 TYR 145 HE2 0.02 0.01 -0.19 -0.04 6.85 6.65 3innB1 PHE 146 H 0.22 0.63 0.40 -0.55 8.34 9.04 3innB1 PHE 146 HA 0.04 0.14 0.87 -0.75 4.62 4.92 3innB1 PHE 146 HB2 -0.01 0.03 -0.02 -0.04 3.15 3.11 3innB1 PHE 146 HB3 0.00 -0.01 -0.03 -0.04 3.06 2.98 3innB1 PHE 146 HD2 0.00 0.01 -0.16 -0.04 7.28 7.09 3innB1 PHE 146 HE2 0.10 -0.00 -0.15 -0.04 7.38 7.29 3innB1 PHE 146 HZ 0.10 0.01 -0.11 -0.04 7.32 7.29 3innB1 GLY 147 H 0.15 0.14 0.17 -0.55 8.43 8.34 3innB1 GLY 147 HA2 0.08 0.23 0.66 -0.51 4.01 4.47 3innB1 GLY 147 HA3 0.07 -0.05 0.37 -0.51 4.01 3.89 3innB1 GLU 148 H 0.07 0.85 0.23 -0.55 8.60 9.20 3innB1 GLU 148 HA 0.04 0.12 0.42 -0.75 4.29 4.12 3innB1 GLU 148 HB2 0.09 -0.04 0.01 -0.04 2.09 2.10 3innB1 GLU 148 HB3 0.19 -0.00 0.00 -0.04 1.99 2.14 3innB1 GLU 148 HG2 0.01 0.02 -0.10 -0.04 2.34 2.24 3innB1 GLU 148 HG3 0.05 -0.01 -0.35 -0.04 2.34 1.99 3innB1 LYS 149 H 0.07 0.03 -0.35 -0.55 8.42 7.61 3innB1 LYS 149 HA 0.05 0.07 0.42 -0.75 4.32 4.10 3innB1 LYS 149 HB2 0.03 -0.01 0.13 -0.04 1.87 1.98 3innB1 LYS 149 HB3 0.05 -0.06 0.06 -0.04 1.79 1.80 3innB1 LYS 149 HG2 0.03 0.01 0.02 -0.04 1.46 1.48 3innB1 LYS 149 HG3 0.03 -0.01 -0.19 -0.04 1.46 1.25 3innB1 LYS 149 HD2 -0.01 -0.05 0.08 -0.04 1.69 1.67 3innB1 LYS 149 HD3 -0.01 -0.01 0.09 -0.04 1.68 1.70 3innB1 LYS 149 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 3innB1 LYS 149 HE3 -0.03 0.09 0.10 -0.04 2.99 3.11 3innB1 ASP 150 H 0.09 0.30 -0.37 -0.55 8.40 7.86 3innB1 ASP 150 HA 0.10 0.11 0.70 -0.75 4.63 4.78 3innB1 ASP 150 HB2 0.11 0.08 0.16 -0.04 2.71 3.02 3innB1 ASP 150 HB3 0.11 -0.07 0.11 -0.04 2.70 2.81 3innB1 PHE 151 H 0.19 0.32 -0.06 -0.55 8.34 8.24 3innB1 PHE 151 HA -0.01 0.10 0.11 -0.75 4.62 4.06 3innB1 PHE 151 HB2 -0.01 0.17 0.03 -0.04 3.15 3.30 3innB1 PHE 151 HB3 -0.00 -0.04 0.01 -0.04 3.06 2.98 3innB1 PHE 151 HD2 -0.02 0.04 -0.13 -0.04 7.28 7.13 3innB1 PHE 151 HE2 -0.02 0.12 -0.00 -0.04 7.38 7.44 3innB1 PHE 151 HZ -0.02 0.01 -0.04 -0.04 7.32 7.23 3innB1 GLN 152 H 0.12 0.08 -0.13 -0.55 8.47 7.99 3innB1 GLN 152 HA -0.01 0.15 0.24 -0.75 4.36 3.99 3innB1 GLN 152 HB2 0.08 0.03 0.02 -0.04 2.15 2.24 3innB1 GLN 152 HB3 -0.05 -0.07 0.03 -0.04 2.02 1.89 3innB1 GLN 152 HG2 -0.96 -0.04 -0.28 -0.04 2.40 1.09 3innB1 GLN 152 HG3 -0.23 0.06 -0.06 -0.04 2.39 2.12 3innB1 GLN 152 HE21 0.14 0.44 -0.04 -0.04 6.97 7.47 3innB1 GLN 152 HE22 -0.09 0.25 0.00 -0.04 7.69 7.81 3innB1 GLN 153 H -0.07 0.04 -0.20 -0.55 8.47 7.69 3innB1 GLN 153 HA -0.23 0.04 0.45 -0.75 4.36 3.87 3innB1 GLN 153 HB2 0.11 -0.03 0.06 -0.04 2.15 2.25 3innB1 GLN 153 HB3 0.02 0.21 0.05 -0.04 2.02 2.26 3innB1 GLN 153 HG2 -0.06 0.05 -0.31 -0.04 2.40 2.03 3innB1 GLN 153 HG3 0.03 -0.04 -0.04 -0.04 2.39 2.30 3innB1 GLN 153 HE21 0.21 -0.01 -0.00 -0.04 6.97 7.13 3innB1 GLN 153 HE22 0.24 0.03 -0.04 -0.04 7.69 7.88 3innB1 LEU 154 H -0.15 0.47 -0.25 -0.55 8.37 7.88 3innB1 LEU 154 HA -0.34 0.01 0.34 -0.75 4.35 3.61 3innB1 LEU 154 HB2 -0.14 0.07 -0.03 -0.04 1.64 1.49 3innB1 LEU 154 HB3 -0.36 0.13 0.07 -0.04 1.64 1.43 3innB1 LEU 154 HG -0.29 0.02 -0.29 -0.04 1.64 1.03 3innB1 LEU 154 HD13 -0.17 -0.02 -0.14 -0.04 0.93 0.56 3innB1 LEU 154 HD23 -0.19 -0.01 -0.16 -0.04 0.89 0.50 3innB1 VAL 155 H -0.32 0.59 -0.08 -0.55 8.24 7.88 3innB1 VAL 155 HA -0.21 0.01 0.40 -0.75 4.13 3.58 3innB1 VAL 155 HB -0.13 0.04 0.10 -0.04 2.12 2.09 3innB1 VAL 155 HG13 -0.05 -0.01 -0.01 -0.04 0.97 0.86 3innB1 VAL 155 HG23 -0.33 0.08 0.06 -0.04 0.95 0.72 3innB1 ILE 156 H -0.21 0.49 -0.30 -0.55 8.25 7.68 3innB1 ILE 156 HA -0.11 0.00 0.35 -0.75 4.18 3.67 3innB1 ILE 156 HB -0.22 0.12 0.17 -0.04 1.89 1.92 3innB1 ILE 156 HG12 -0.13 -0.09 -0.06 -0.04 1.49 1.17 3innB1 ILE 156 HG13 -0.22 0.08 -0.07 -0.04 1.21 0.96 3innB1 ILE 156 HG23 -0.06 -0.03 -0.16 -0.04 0.93 0.63 3innB1 ILE 156 HD13 -0.56 -0.02 -0.23 -0.04 0.88 0.02 3innB1 ILE 157 H -0.21 0.63 -0.06 -0.55 8.25 8.06 3innB1 ILE 157 HA -0.09 -0.01 0.38 -0.75 4.18 3.70 3innB1 ILE 157 HB -0.44 0.06 0.10 -0.04 1.89 1.57 3innB1 ILE 157 HG12 -0.19 -0.02 -0.08 -0.04 1.49 1.16 3innB1 ILE 157 HG13 -0.18 -0.03 -0.03 -0.04 1.21 0.93 3innB1 ILE 157 HG23 -0.21 0.00 -0.18 -0.04 0.93 0.50 3innB1 ILE 157 HD13 -0.52 -0.02 -0.19 -0.04 0.88 0.12 3innB1 ARG 158 H -0.17 0.65 -0.11 -0.55 8.46 8.28 3innB1 ARG 158 HA -0.07 0.02 0.40 -0.75 4.34 3.95 3innB1 ARG 158 HB2 -0.11 0.14 0.14 -0.04 1.90 2.03 3innB1 ARG 158 HB3 -0.07 -0.04 -0.00 -0.04 1.80 1.65 3innB1 ARG 158 HG2 -0.10 -0.03 0.01 -0.04 1.67 1.51 3innB1 ARG 158 HG3 -0.17 0.16 -0.00 -0.04 1.67 1.63 3innB1 ARG 158 HD2 -0.12 -0.00 -0.04 -0.04 3.22 3.01 3innB1 ARG 158 HD3 -0.08 -0.01 -0.01 -0.04 3.22 3.08 3innB1 ARG 159 H -0.07 0.48 -0.26 -0.55 8.46 8.06 3innB1 ARG 159 HA -0.03 0.01 0.44 -0.75 4.34 4.01 3innB1 ARG 159 HB2 -0.05 0.08 0.12 -0.04 1.90 2.02 3innB1 ARG 159 HB3 -0.05 0.10 0.17 -0.04 1.80 1.99 3innB1 ARG 159 HG2 -0.02 -0.03 -0.00 -0.04 1.67 1.58 3innB1 ARG 159 HG3 -0.02 -0.03 -0.12 -0.04 1.67 1.47 3innB1 ARG 159 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 3innB1 ARG 159 HD3 -0.02 -0.03 0.19 -0.04 3.22 3.32 3innB1 MET 160 H -0.03 0.61 -0.05 -0.55 8.47 8.45 3innB1 MET 160 HA 0.01 -0.02 0.42 -0.75 4.52 4.18 3innB1 MET 160 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 3innB1 MET 160 HB3 0.00 0.14 0.15 -0.04 2.03 2.28 3innB1 MET 160 HG2 0.05 0.04 -0.23 -0.04 2.63 2.45 3innB1 MET 160 HG3 0.02 -0.05 -0.04 -0.04 2.56 2.45 3innB1 MET 160 HE3 0.01 -0.00 -0.11 -0.04 2.10 1.96 3innB1 VAL 161 H 0.02 0.66 -0.16 -0.55 8.24 8.20 3innB1 VAL 161 HA 0.07 -0.03 0.41 -0.75 4.13 3.82 3innB1 VAL 161 HB 0.01 0.05 0.17 -0.04 2.12 2.30 3innB1 VAL 161 HG13 -0.02 0.04 -0.02 -0.04 0.97 0.93 3innB1 VAL 161 HG23 0.18 -0.01 -0.06 -0.04 0.95 1.02 3innB1 ASP 162 H -0.01 0.61 -0.04 -0.55 8.40 8.41 3innB1 ASP 162 HA -0.01 0.05 0.47 -0.75 4.63 4.40 3innB1 ASP 162 HB2 -0.02 0.02 0.14 -0.04 2.71 2.81 3innB1 ASP 162 HB3 -0.01 0.02 0.18 -0.04 2.70 2.84 3innB1 ASP 163 H 0.00 0.67 0.02 -0.55 8.40 8.55 3innB1 ASP 163 HA 0.00 -0.02 0.38 -0.75 4.63 4.24 3innB1 ASP 163 HB2 0.01 0.09 0.17 -0.04 2.71 2.94 3innB1 ASP 163 HB3 0.01 -0.06 -0.00 -0.04 2.70 2.61 3innB1 MET 164 H 0.02 0.47 -0.31 -0.55 8.47 8.11 3innB1 MET 164 HA 0.02 0.09 0.58 -0.75 4.52 4.45 3innB1 MET 164 HB2 0.04 0.12 0.05 -0.04 2.15 2.32 3innB1 MET 164 HB3 0.04 -0.05 0.10 -0.04 2.03 2.08 3innB1 MET 164 HG2 0.03 0.06 0.04 -0.04 2.63 2.71 3innB1 MET 164 HG3 0.03 -0.09 -0.00 -0.04 2.56 2.46 3innB1 MET 164 HE3 0.02 -0.01 0.02 -0.04 2.10 2.09 3innB1 ALA 165 H 0.01 0.34 -0.39 -0.55 8.40 7.81 3innB1 ALA 165 HA -0.00 0.06 0.28 -0.75 4.34 3.93 3innB1 ALA 165 HB3 0.00 -0.00 0.02 -0.04 1.41 1.39 3innB1 ILE 166 H 0.02 0.29 -0.13 -0.55 8.25 7.88 3innB1 ILE 166 HA 0.02 0.12 0.38 -0.75 4.18 3.95 3innB1 ILE 166 HB 0.05 -0.06 0.13 -0.04 1.89 1.97 3innB1 ILE 166 HG12 0.10 0.03 -0.06 -0.04 1.49 1.52 3innB1 ILE 166 HG13 0.07 0.03 -0.14 -0.04 1.21 1.13 3innB1 ILE 166 HG23 0.03 -0.02 -0.23 -0.04 0.93 0.67 3innB1 ILE 166 HD13 0.22 -0.03 -0.14 -0.04 0.88 0.88 3innB1 PRO 167 HA -0.04 0.08 0.37 -0.51 4.44 4.34 3innB1 PRO 167 HB2 -0.04 0.01 0.22 -0.04 2.28 2.43 3innB1 PRO 167 HB3 -0.03 -0.00 0.10 -0.04 2.02 2.05 3innB1 PRO 167 HG2 -0.04 0.06 0.07 -0.04 2.03 2.08 3innB1 PRO 167 HG3 -0.02 -0.01 0.10 -0.04 2.03 2.05 3innB1 PRO 167 HD2 -0.01 0.02 0.11 -0.04 3.68 3.76 3innB1 PRO 167 HD3 -0.01 0.24 0.26 -0.04 3.65 4.11 3innB1 VAL 168 H -0.10 0.63 -0.07 -0.55 8.24 8.16 3innB1 VAL 168 HA -0.15 0.34 0.78 -0.75 4.13 4.35 3innB1 VAL 168 HB -0.47 -0.10 -0.18 -0.04 2.12 1.33 3innB1 VAL 168 HG13 -0.42 -0.01 -0.45 -0.04 0.97 0.05 3innB1 VAL 168 HG23 -0.38 0.07 -0.36 -0.04 0.95 0.24 3innB1 ARG 169 H -0.10 0.66 0.23 -0.55 8.46 8.70 3innB1 ARG 169 HA -0.07 0.00 0.70 -0.75 4.34 4.21 3innB1 ARG 169 HB2 -0.05 0.00 0.11 -0.04 1.90 1.92 3innB1 ARG 169 HB3 -0.08 0.10 0.26 -0.04 1.80 2.04 3innB1 ARG 169 HG2 -0.11 -0.07 -0.33 -0.04 1.67 1.11 3innB1 ARG 169 HG3 -0.06 0.00 -0.04 -0.04 1.67 1.53 3innB1 ARG 169 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.12 3innB1 ARG 169 HD3 -0.03 0.05 -0.01 -0.04 3.22 3.19 3innB1 ILE 170 H -0.06 0.20 0.17 -0.55 8.25 8.01 3innB1 ILE 170 HA -0.01 0.24 0.88 -0.75 4.18 4.53 3innB1 ILE 170 HB -0.05 -0.03 0.11 -0.04 1.89 1.88 3innB1 ILE 170 HG12 -0.04 0.13 -0.18 -0.04 1.49 1.37 3innB1 ILE 170 HG13 -0.01 -0.03 -0.17 -0.04 1.21 0.97 3innB1 ILE 170 HG23 -0.04 -0.02 -0.22 -0.04 0.93 0.61 3innB1 ILE 170 HD13 0.16 0.02 -0.24 -0.04 0.88 0.78 3innB1 VAL 171 H -0.13 0.82 0.37 -0.55 8.24 8.75 3innB1 VAL 171 HA -0.05 0.15 0.98 -0.75 4.13 4.46 3innB1 VAL 171 HB -0.41 -0.04 0.02 -0.04 2.12 1.64 3innB1 VAL 171 HG13 0.10 0.01 -0.13 -0.04 0.97 0.91 3innB1 VAL 171 HG23 -0.29 0.03 -0.22 -0.04 0.95 0.43 3innB1 GLY 172 H 0.01 0.19 0.12 -0.55 8.43 8.21 3innB1 GLY 172 HA2 0.08 0.20 0.77 -0.51 4.01 4.55 3innB1 GLY 172 HA3 0.01 -0.02 0.27 -0.51 4.01 3.76 3innB1 VAL 173 H 0.10 0.72 0.35 -0.55 8.24 8.86 3innB1 VAL 173 HA 0.07 0.23 1.08 -0.75 4.13 4.76 3innB1 VAL 173 HB 0.08 -0.10 -0.00 -0.04 2.12 2.06 3innB1 VAL 173 HG13 0.04 0.05 -0.12 -0.04 0.97 0.91 3innB1 VAL 173 HG23 0.15 0.04 -0.16 -0.04 0.95 0.94 3innB1 GLU 174 H 0.04 0.19 0.12 -0.55 8.60 8.41 3innB1 GLU 174 HA 0.05 -0.03 0.36 -0.75 4.29 3.91 3innB1 GLU 174 HB2 0.03 0.04 0.12 -0.04 2.09 2.25 3innB1 GLU 174 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 3innB1 GLU 174 HG2 0.02 0.16 -0.12 -0.04 2.34 2.35 3innB1 GLU 174 HG3 0.02 -0.04 0.07 -0.04 2.34 2.35 3innB1 THR 175 H 0.03 0.10 0.17 -0.55 8.28 8.03 3innB1 THR 175 HA 0.02 -0.07 0.42 -0.75 4.39 4.02 3innB1 THR 175 HB 0.01 0.05 0.16 -0.04 4.32 4.50 3innB1 THR 175 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.10 3innB1 VAL 176 H 0.01 0.03 0.27 -0.55 8.24 8.00 3innB1 VAL 176 HA 0.00 0.19 0.68 -0.75 4.13 4.25 3innB1 VAL 176 HB 0.01 -0.20 0.12 -0.04 2.12 2.01 3innB1 VAL 176 HG13 0.01 0.02 -0.17 -0.04 0.97 0.79 3innB1 VAL 176 HG23 0.01 0.05 0.05 -0.04 0.95 1.02 3innB1 ARG 177 H -0.01 0.28 0.17 -0.55 8.46 8.35 3innB1 ARG 177 HA -0.03 0.02 0.80 -0.75 4.34 4.37 3innB1 ARG 177 HB2 -0.01 0.01 -0.02 -0.04 1.90 1.85 3innB1 ARG 177 HB3 -0.02 0.01 -0.29 -0.04 1.80 1.46 3innB1 ARG 177 HG2 -0.02 -0.03 -0.33 -0.04 1.67 1.25 3innB1 ARG 177 HG3 -0.01 -0.05 -0.53 -0.04 1.67 1.04 3innB1 ARG 177 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 3innB1 ARG 177 HD3 -0.01 0.12 -0.02 -0.04 3.22 3.26 3innB1 GLU 178 H -0.04 0.69 0.15 -0.55 8.60 8.86 3innB1 GLU 178 HA -0.02 0.09 0.59 -0.75 4.29 4.20 3innB1 GLU 178 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.07 3innB1 GLU 178 HB3 -0.02 -0.09 0.17 -0.04 1.99 2.01 3innB1 GLU 178 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.25 3innB1 GLU 178 HG3 -0.06 0.14 -0.01 -0.04 2.34 2.36 3innB1 ASP 179 H -0.01 0.14 0.15 -0.55 8.40 8.13 3innB1 ASP 179 HA -0.00 0.19 0.16 -0.75 4.63 4.22 3innB1 ASP 179 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 3innB1 ASP 179 HB3 -0.00 0.07 0.10 -0.04 2.70 2.83 3innB1 ASP 180 H -0.01 -0.02 -0.24 -0.55 8.40 7.59 3innB1 ASP 180 HA 0.00 0.25 0.83 -0.75 4.63 4.96 3innB1 ASP 180 HB2 0.00 0.07 0.14 -0.04 2.71 2.89 3innB1 ASP 180 HB3 0.00 -0.00 0.03 -0.04 2.70 2.69 3innB1 GLY 181 H -0.01 0.45 -0.44 -0.55 8.43 7.89 3innB1 GLY 181 HA2 -0.01 0.06 0.18 -0.51 4.01 3.74 3innB1 GLY 181 HA3 0.00 0.18 0.54 -0.51 4.01 4.22 3innB1 LEU 182 H -0.01 -0.02 -0.28 -0.55 8.37 7.51 3innB1 LEU 182 HA -0.01 0.11 0.44 -0.75 4.35 4.13 3innB1 LEU 182 HB2 -0.01 0.05 -0.04 -0.04 1.64 1.60 3innB1 LEU 182 HB3 -0.02 -0.13 0.01 -0.04 1.64 1.45 3innB1 LEU 182 HG -0.03 0.15 -0.14 -0.04 1.64 1.57 3innB1 LEU 182 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 3innB1 LEU 182 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 3innB1 ALA 183 H -0.03 0.15 0.19 -0.55 8.40 8.17 3innB1 ALA 183 HA -0.04 0.06 0.45 -0.75 4.34 4.05 3innB1 ALA 183 HB3 -0.04 0.02 0.18 -0.04 1.41 1.53 3innB1 CYS 184 H -0.09 0.52 0.44 -0.55 8.50 8.82 3innB1 CYS 184 HA -0.20 0.01 0.50 -0.75 4.58 4.14 3innB1 CYS 184 HB2 -0.17 0.05 0.15 -0.04 2.97 2.96 3innB1 CYS 184 HB3 -0.55 -0.16 0.02 -0.04 2.97 2.24 3innB1 SER 185 H -0.30 0.26 0.27 -0.55 8.46 8.15 3innB1 SER 185 HA -0.20 0.07 0.48 -0.75 4.49 4.08 3innB1 SER 185 HB2 -0.06 0.22 0.07 -0.04 3.95 4.15 3innB1 SER 185 HB3 -0.07 0.06 0.05 -0.04 3.93 3.93 3innB1 SER 186 H 0.22 0.24 0.16 -0.55 8.46 8.53 3innB1 SER 186 HA 0.05 0.09 0.65 -0.75 4.49 4.53 3innB1 SER 186 HB2 0.04 0.02 0.11 -0.04 3.95 4.07 3innB1 SER 186 HB3 0.26 0.26 0.20 -0.04 3.93 4.61 3innB1 ARG 187 H 0.02 0.08 -0.19 -0.55 8.46 7.82 3innB1 ARG 187 HA -0.08 0.15 0.64 -0.75 4.34 4.29 3innB1 ASN 188 H -0.07 0.36 -0.38 -0.55 8.53 7.89 3innB1 ASN 188 HA -0.02 0.07 0.25 -0.75 4.76 4.31 3innB1 ASN 188 HB2 -0.08 0.07 0.13 -0.04 2.88 2.97 3innB1 ASN 188 HB3 -0.04 -0.00 0.02 -0.04 2.79 2.73 3innB1 ASN 188 HD21 -0.08 0.52 0.01 -0.04 7.03 7.44 3innB1 ASN 188 HD22 -0.09 -0.11 0.05 -0.04 7.74 7.55 3innB1 VAL 189 H -0.18 0.18 -0.36 -0.55 8.24 7.33 3innB1 VAL 189 HA -0.08 0.05 0.36 -0.75 4.13 3.71 3innB1 VAL 189 HB -0.14 -0.05 0.10 -0.04 2.12 1.99 3innB1 VAL 189 HG13 -0.64 0.09 0.03 -0.04 0.97 0.41 3innB1 VAL 189 HG23 -0.09 -0.00 -0.03 -0.04 0.95 0.78 3innB1 TYR 190 H -0.27 0.32 -0.35 -0.55 8.29 7.45 3innB1 TYR 190 HA 0.00 0.04 0.23 -0.75 4.56 4.08 3innB1 TYR 190 HB2 -0.00 0.08 0.04 -0.04 3.06 3.14 3innB1 TYR 190 HB3 -0.00 -0.06 0.07 -0.04 2.98 2.94 3innB1 TYR 190 HD2 -0.01 0.03 0.04 -0.04 7.15 7.18 3innB1 TYR 190 HE2 -0.03 -0.03 -0.00 -0.04 6.85 6.75 3innB1 LEU 191 H 0.05 0.35 -0.43 -0.55 8.37 7.79 3innB1 LEU 191 HA 0.06 -0.08 0.35 -0.75 4.35 3.93 3innB1 LEU 191 HB2 0.02 0.13 0.09 -0.04 1.64 1.83 3innB1 LEU 191 HB3 0.02 -0.10 -0.10 -0.04 1.64 1.43 3innB1 LEU 191 HG 0.05 0.01 -0.00 -0.04 1.64 1.66 3innB1 LEU 191 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 3innB1 LEU 191 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 3innB1 THR 192 H 0.03 0.03 0.24 -0.55 8.28 8.03 3innB1 THR 192 HA 0.02 0.23 0.60 -0.75 4.39 4.49 3innB1 THR 192 HB 0.01 0.04 0.20 -0.04 4.32 4.54 3innB1 THR 192 HG23 0.02 0.04 0.14 -0.04 1.22 1.38 3innB1 PRO 193 HA 0.01 0.13 0.47 -0.51 4.44 4.53 3innB1 PRO 193 HB2 0.01 -0.01 0.09 -0.04 2.28 2.32 3innB1 PRO 193 HB3 0.00 0.06 0.09 -0.04 2.02 2.14 3innB1 PRO 193 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 3innB1 PRO 193 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 3innB1 PRO 193 HD2 0.01 0.07 0.26 -0.04 3.68 3.98 3innB1 PRO 193 HD3 0.01 0.25 0.21 -0.04 3.65 4.08 3innB1 GLU 194 H 0.01 0.12 -0.18 -0.55 8.60 8.00 3innB1 GLU 194 HA 0.00 0.12 0.38 -0.75 4.29 4.04 3innB1 GLU 194 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 3innB1 GLU 194 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 3innB1 GLU 194 HG2 0.00 0.00 -0.14 -0.04 2.34 2.16 3innB1 GLU 194 HG3 0.00 0.02 0.04 -0.04 2.34 2.37 3innB1 GLN 195 H 0.01 0.03 -0.24 -0.55 8.47 7.73 3innB1 GLN 195 HA 0.01 0.07 0.37 -0.75 4.36 4.06 3innB1 GLN 195 HB2 0.02 0.01 0.13 -0.04 2.15 2.27 3innB1 GLN 195 HB3 0.02 0.07 -0.04 -0.04 2.02 2.03 3innB1 GLN 195 HG2 0.01 0.05 -0.03 -0.04 2.40 2.39 3innB1 GLN 195 HG3 0.01 -0.08 0.04 -0.04 2.39 2.33 3innB1 GLN 195 HE21 0.01 0.01 0.12 -0.04 6.97 7.08 3innB1 GLN 195 HE22 0.01 0.04 0.08 -0.04 7.69 7.78 3innB1 ARG 196 H 0.01 0.61 -0.32 -0.55 8.46 8.20 3innB1 ARG 196 HA 0.01 0.00 0.27 -0.75 4.34 3.86 3innB1 ARG 196 HB2 0.01 0.10 -0.02 -0.04 1.90 1.95 3innB1 ARG 196 HB3 0.00 0.10 0.10 -0.04 1.80 1.96 3innB1 ARG 196 HG2 -0.00 -0.01 -0.04 -0.04 1.67 1.58 3innB1 ARG 196 HG3 -0.00 -0.02 -0.20 -0.04 1.67 1.40 3innB1 ARG 196 HD2 -0.00 -0.05 0.08 -0.04 3.22 3.21 3innB1 ARG 196 HD3 -0.01 0.11 0.01 -0.04 3.22 3.29 3innB1 ARG 197 H 0.00 0.38 -0.25 -0.55 8.46 8.03 3innB1 ARG 197 HA 0.00 0.07 0.55 -0.75 4.34 4.20 3innB1 ARG 197 HB2 0.00 -0.02 0.08 -0.04 1.90 1.92 3innB1 ARG 197 HB3 0.00 -0.02 0.07 -0.04 1.80 1.81 3innB1 ARG 197 HG2 0.00 0.13 0.17 -0.04 1.67 1.93 3innB1 ARG 197 HG3 -0.00 0.00 -0.03 -0.04 1.67 1.60 3innB1 ARG 197 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3innB1 ARG 197 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.16 3innB1 ALA 198 H 0.00 0.44 -0.10 -0.55 8.40 8.20 3innB1 ALA 198 HA -0.00 0.06 0.53 -0.75 4.34 4.17 3innB1 ALA 198 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 3innB1 ALA 199 H 0.01 0.41 -0.45 -0.55 8.40 7.82 3innB1 ALA 199 HA 0.01 0.01 0.15 -0.75 4.34 3.76 3innB1 ALA 199 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 3innB1 ILE 200 H 0.01 0.35 -0.52 -0.55 8.25 7.53 3innB1 ILE 200 HA 0.02 -0.03 0.35 -0.75 4.18 3.75 3innB1 ILE 200 HB 0.01 0.02 0.10 -0.04 1.89 1.98 3innB1 ILE 200 HG12 0.03 -0.06 0.06 -0.04 1.49 1.48 3innB1 ILE 200 HG13 0.01 0.01 0.07 -0.04 1.21 1.27 3innB1 ILE 200 HG23 0.01 0.04 -0.10 -0.04 0.93 0.84 3innB1 ILE 200 HD13 0.01 -0.01 0.06 -0.04 0.88 0.90 3innB1 ILE 201 H 0.02 0.55 -0.40 -0.55 8.25 7.88 3innB1 ILE 201 HA 0.09 0.02 0.41 -0.75 4.18 3.95 3innB1 ILE 201 HB -0.00 0.11 0.13 -0.04 1.89 2.08 3innB1 ILE 201 HG12 -0.04 0.18 0.11 -0.04 1.49 1.70 3innB1 ILE 201 HG13 0.12 -0.12 -0.01 -0.04 1.21 1.16 3innB1 ILE 201 HG23 0.04 0.00 -0.15 -0.04 0.93 0.78 3innB1 ILE 201 HD13 -0.21 0.01 -0.01 -0.04 0.88 0.63 3innB1 VAL 202 H 0.04 0.61 -0.22 -0.55 8.24 8.12 3innB1 VAL 202 HA 0.05 0.04 0.32 -0.75 4.13 3.79 3innB1 VAL 202 HB 0.01 0.08 0.08 -0.04 2.12 2.25 3innB1 VAL 202 HG13 -0.01 -0.03 -0.25 -0.04 0.97 0.64 3innB1 VAL 202 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 3innB1 PRO 203 HA -0.01 0.03 0.56 -0.51 4.44 4.50 3innB1 PRO 203 HB2 0.01 0.03 -0.04 -0.04 2.28 2.24 3innB1 PRO 203 HB3 -0.00 0.13 0.08 -0.04 2.02 2.18 3innB1 PRO 203 HG2 0.02 0.24 0.05 -0.04 2.03 2.30 3innB1 PRO 203 HG3 0.01 -0.08 -0.33 -0.04 2.03 1.58 3innB1 PRO 203 HD2 0.02 0.12 -0.02 -0.04 3.68 3.76 3innB1 PRO 203 HD3 0.00 0.01 0.05 -0.04 3.65 3.67 3innB1 GLN 204 H 0.07 0.51 -0.33 -0.55 8.47 8.18 3innB1 GLN 204 HA 0.04 0.00 0.41 -0.75 4.36 4.06 3innB1 GLN 204 HB2 0.26 0.12 0.08 -0.04 2.15 2.56 3innB1 GLN 204 HB3 0.35 -0.05 -0.02 -0.04 2.02 2.26 3innB1 GLN 204 HG2 0.10 -0.07 0.01 -0.04 2.40 2.39 3innB1 GLN 204 HG3 0.07 0.09 0.03 -0.04 2.39 2.54 3innB1 GLN 204 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.88 3innB1 GLN 204 HE22 0.05 -0.02 -0.03 -0.04 7.69 7.65 3innB1 ALA 205 H 0.10 0.48 -0.33 -0.55 8.40 8.10 3innB1 ALA 205 HA -0.43 0.01 0.43 -0.75 4.34 3.60 3innB1 ALA 205 HB3 0.10 0.05 0.07 -0.04 1.41 1.60 3innB1 LEU 206 H -0.04 0.40 -0.21 -0.55 8.37 7.97 3innB1 LEU 206 HA -0.08 0.01 0.51 -0.75 4.35 4.04 3innB1 LEU 206 HB2 -0.04 0.19 0.13 -0.04 1.64 1.88 3innB1 LEU 206 HB3 -0.06 -0.04 -0.04 -0.04 1.64 1.46 3innB1 LEU 206 HG -0.04 0.09 -0.04 -0.04 1.64 1.62 3innB1 LEU 206 HD13 -0.05 -0.02 -0.17 -0.04 0.93 0.66 3innB1 LEU 206 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.68 3innB1 ASP 207 H -0.07 0.48 -0.15 -0.55 8.40 8.11 3innB1 ASP 207 HA -0.06 0.01 0.44 -0.75 4.63 4.27 3innB1 ASP 207 HB2 -0.05 0.16 0.14 -0.04 2.71 2.91 3innB1 ASP 207 HB3 -0.04 -0.05 0.02 -0.04 2.70 2.59 3innB1 GLU 208 H -0.27 0.53 -0.25 -0.55 8.60 8.07 3innB1 GLU 208 HA -0.20 -0.00 0.41 -0.75 4.29 3.75 3innB1 GLU 208 HB2 -1.00 0.07 0.10 -0.04 2.09 1.22 3innB1 GLU 208 HB3 -0.70 0.15 0.15 -0.04 1.99 1.54 3innB1 GLU 208 HG2 -0.69 0.03 -0.06 -0.04 2.34 1.58 3innB1 GLU 208 HG3 -0.26 -0.05 -0.24 -0.04 2.34 1.74 3innB1 ALA 209 H -0.17 0.62 -0.11 -0.55 8.40 8.20 3innB1 ALA 209 HA -0.05 -0.03 0.45 -0.75 4.34 3.95 3innB1 ALA 209 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 3innB1 ASP 210 H -0.07 0.56 -0.28 -0.55 8.40 8.06 3innB1 ASP 210 HA -0.02 -0.03 0.42 -0.75 4.63 4.24 3innB1 ASP 210 HB2 -0.05 0.12 0.15 -0.04 2.71 2.89 3innB1 ASP 210 HB3 -0.03 0.09 0.08 -0.04 2.70 2.81 3innB1 ARG 211 H -0.04 0.66 -0.02 -0.55 8.46 8.51 3innB1 ARG 211 HA 0.01 -0.01 0.47 -0.75 4.34 4.06 3innB1 ARG 211 HB2 -0.03 0.05 0.13 -0.04 1.90 2.01 3innB1 ARG 211 HB3 -0.04 0.12 0.16 -0.04 1.80 1.99 3innB1 ARG 211 HG2 -0.00 -0.02 -0.12 -0.04 1.67 1.48 3innB1 ARG 211 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 3innB1 ARG 211 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 3innB1 ARG 211 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 3innB1 LEU 212 H -0.02 0.65 -0.16 -0.55 8.37 8.29 3innB1 LEU 212 HA -0.00 -0.00 0.32 -0.75 4.35 3.91 3innB1 LEU 212 HB2 -0.00 0.10 0.16 -0.04 1.64 1.85 3innB1 LEU 212 HB3 -0.00 -0.11 0.00 -0.04 1.64 1.49 3innB1 LEU 212 HG -0.04 0.10 0.02 -0.04 1.64 1.68 3innB1 LEU 212 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.70 3innB1 LEU 212 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 3innB1 TYR 213 H 0.13 0.67 -0.07 -0.55 8.29 8.47 3innB1 TYR 213 HA -0.03 0.03 0.38 -0.75 4.56 4.19 3innB1 TYR 213 HB2 -0.03 0.02 0.07 -0.04 3.06 3.08 3innB1 TYR 213 HB3 -0.03 0.07 0.12 -0.04 2.98 3.10 3innB1 TYR 213 HD2 -0.03 0.00 -0.27 -0.04 7.15 6.82 3innB1 TYR 213 HE2 -0.04 0.06 -0.06 -0.04 6.85 6.76 3innB1 ARG 214 H 0.15 0.68 -0.08 -0.55 8.46 8.66 3innB1 ARG 214 HA 0.13 -0.01 0.48 -0.75 4.34 4.18 3innB1 ARG 214 HB2 0.05 0.11 0.13 -0.04 1.90 2.15 3innB1 ARG 214 HB3 0.05 -0.06 0.05 -0.04 1.80 1.79 3innB1 ARG 214 HG2 0.10 -0.08 0.05 -0.04 1.67 1.71 3innB1 ARG 214 HG3 0.09 0.15 0.08 -0.04 1.67 1.96 3innB1 ARG 214 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.19 3innB1 ARG 214 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.15 3innB1 SER 215 H 0.01 0.44 -0.34 -0.55 8.46 8.02 3innB1 SER 215 HA -0.01 0.06 0.60 -0.75 4.49 4.38 3innB1 SER 215 HB2 -0.01 -0.09 0.15 -0.04 3.95 3.96 3innB1 SER 215 HB3 -0.00 0.02 0.09 -0.04 3.93 3.99 3innB1 GLY 216 H -0.10 0.51 -0.41 -0.55 8.43 7.89 3innB1 GLY 216 HA2 -0.16 -0.01 0.26 -0.51 4.01 3.59 3innB1 GLY 216 HA3 -0.08 0.09 0.73 -0.51 4.01 4.24 3innB1 MET 217 H -0.09 0.38 -0.04 -0.55 8.47 8.18 3innB1 MET 217 HA -0.06 -0.06 0.33 -0.75 4.52 3.98 3innB1 MET 217 HB2 -0.03 0.10 -0.01 -0.04 2.15 2.16 3innB1 MET 217 HB3 -0.05 -0.00 -0.16 -0.04 2.03 1.78 3innB1 MET 217 HG2 -0.02 -0.04 -0.25 -0.04 2.63 2.28 3innB1 MET 217 HG3 -0.03 -0.08 0.01 -0.04 2.56 2.43 3innB1 MET 217 HE3 -0.01 0.02 -0.06 -0.04 2.10 2.01 3innB1 ASP 218 H -0.05 -0.02 0.24 -0.55 8.40 8.02 3innB1 ASP 218 HA -0.10 0.11 0.93 -0.75 4.63 4.81 3innB1 ASP 218 HB2 -0.08 0.24 0.05 -0.04 2.71 2.88 3innB1 ASP 218 HB3 -0.05 -0.00 0.07 -0.04 2.70 2.68 3innB1 ASP 219 H -0.03 0.02 0.13 -0.55 8.40 7.98 3innB1 ASP 219 HA -0.01 0.33 0.81 -0.75 4.63 5.00 3innB1 ASP 219 HB2 -0.01 0.13 0.09 -0.04 2.71 2.87 3innB1 ASP 219 HB3 -0.01 -0.04 0.20 -0.04 2.70 2.81 3innB1 PRO 220 HA 0.01 0.08 0.33 -0.51 4.44 4.35 3innB1 PRO 220 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 3innB1 PRO 220 HB3 0.01 0.07 0.04 -0.04 2.02 2.11 3innB1 PRO 220 HG2 0.00 0.30 0.04 -0.04 2.03 2.34 3innB1 PRO 220 HG3 0.01 0.04 -0.17 -0.04 2.03 1.87 3innB1 PRO 220 HD2 -0.00 0.07 0.17 -0.04 3.68 3.88 3innB1 PRO 220 HD3 -0.00 0.30 0.16 -0.04 3.65 4.07 3innB1 ASP 221 H 0.00 0.18 -0.11 -0.55 8.40 7.93 3innB1 ASP 221 HA 0.01 0.13 0.57 -0.75 4.63 4.58 3innB1 ASP 221 HB2 0.00 -0.03 0.05 -0.04 2.71 2.70 3innB1 ASP 221 HB3 0.00 0.04 0.00 -0.04 2.70 2.71 3innB1 ALA 222 H 0.00 0.12 -0.25 -0.55 8.40 7.72 3innB1 ALA 222 HA 0.01 0.08 0.46 -0.75 4.34 4.13 3innB1 ALA 222 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 3innB1 LEU 223 H 0.01 0.35 -0.23 -0.55 8.37 7.95 3innB1 LEU 223 HA 0.01 0.05 0.37 -0.75 4.35 4.02 3innB1 LEU 223 HB2 0.02 0.00 -0.03 -0.04 1.64 1.58 3innB1 LEU 223 HB3 0.02 0.09 0.08 -0.04 1.64 1.79 3innB1 LEU 223 HG 0.01 -0.01 -0.19 -0.04 1.64 1.41 3innB1 LEU 223 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 3innB1 LEU 223 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 3innB1 GLU 224 H 0.01 0.58 -0.07 -0.55 8.60 8.58 3innB1 GLU 224 HA 0.02 0.01 0.38 -0.75 4.29 3.94 3innB1 GLU 224 HB2 0.02 0.05 0.15 -0.04 2.09 2.26 3innB1 GLU 224 HB3 0.01 0.06 0.19 -0.04 1.99 2.21 3innB1 GLU 224 HG2 0.02 -0.03 -0.15 -0.04 2.34 2.14 3innB1 GLU 224 HG3 0.03 0.02 0.08 -0.04 2.34 2.42 3innB1 ALA 225 H 0.02 0.56 -0.19 -0.55 8.40 8.24 3innB1 ALA 225 HA 0.03 0.02 0.45 -0.75 4.34 4.08 3innB1 ALA 225 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 3innB1 ALA 226 H 0.02 0.64 -0.09 -0.55 8.40 8.42 3innB1 ALA 226 HA 0.05 -0.00 0.48 -0.75 4.34 4.11 3innB1 ALA 226 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3innB1 ILE 227 H 0.03 0.59 -0.16 -0.55 8.25 8.16 3innB1 ILE 227 HA 0.04 0.01 0.33 -0.75 4.18 3.81 3innB1 ILE 227 HB 0.03 0.10 0.10 -0.04 1.89 2.08 3innB1 ILE 227 HG12 -0.05 0.01 -0.02 -0.04 1.49 1.38 3innB1 ILE 227 HG13 -0.02 0.08 0.03 -0.04 1.21 1.26 3innB1 ILE 227 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 3innB1 ILE 227 HD13 -0.01 -0.03 -0.15 -0.04 0.88 0.65 3innB1 ARG 228 H 0.05 0.61 -0.12 -0.55 8.46 8.45 3innB1 ARG 228 HA 0.06 -0.00 0.42 -0.75 4.34 4.06 3innB1 ARG 228 HB2 0.04 0.07 0.14 -0.04 1.90 2.11 3innB1 ARG 228 HB3 0.04 0.06 0.20 -0.04 1.80 2.06 3innB1 ARG 228 HG2 0.03 -0.01 -0.10 -0.04 1.67 1.55 3innB1 ARG 228 HG3 0.04 0.00 0.05 -0.04 1.67 1.72 3innB1 ARG 228 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 3innB1 ARG 228 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 3innB1 THR 229 H 0.07 0.58 -0.13 -0.55 8.28 8.25 3innB1 THR 229 HA 0.03 0.01 0.33 -0.75 4.39 4.02 3innB1 THR 229 HB 0.06 0.07 0.12 -0.04 4.32 4.53 3innB1 THR 229 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 3innB1 PHE 230 H 0.21 0.64 -0.08 -0.55 8.34 8.55 3innB1 PHE 230 HA 0.01 -0.01 0.51 -0.75 4.62 4.36 3innB1 PHE 230 HB2 0.01 0.07 0.12 -0.04 3.15 3.31 3innB1 PHE 230 HB3 0.01 0.09 0.15 -0.04 3.06 3.27 3innB1 PHE 230 HD2 0.01 0.02 -0.13 -0.04 7.28 7.13 3innB1 PHE 230 HE2 0.00 -0.03 -0.17 -0.04 7.38 7.14 3innB1 PHE 230 HZ 0.00 -0.03 -0.10 -0.04 7.32 7.16 3innB1 ILE 231 H 0.19 0.66 -0.10 -0.55 8.25 8.45 3innB1 ILE 231 HA 0.06 -0.02 0.40 -0.75 4.18 3.86 3innB1 ILE 231 HB 0.08 0.12 0.11 -0.04 1.89 2.16 3innB1 ILE 231 HG12 0.16 -0.04 -0.07 -0.04 1.49 1.50 3innB1 ILE 231 HG13 0.20 0.15 0.06 -0.04 1.21 1.58 3innB1 ILE 231 HG23 0.05 -0.00 -0.22 -0.04 0.93 0.71 3innB1 ILE 231 HD13 0.08 -0.04 -0.13 -0.04 0.88 0.74 3innB1 GLY 232 H 0.03 0.54 -0.14 -0.55 8.43 8.31 3innB1 GLY 232 HA2 -0.00 0.10 0.35 -0.51 4.01 3.95 3innB1 GLY 232 HA3 0.00 -0.01 0.29 -0.51 4.01 3.78 3innB1 ARG 233 H -0.09 0.40 -0.45 -0.55 8.46 7.76 3innB1 ARG 233 HA -0.07 -0.05 0.44 -0.75 4.34 3.91 3innB1 ARG 233 HB2 -0.26 0.19 0.02 -0.04 1.90 1.81 3innB1 ARG 233 HB3 -0.15 -0.13 0.02 -0.04 1.80 1.50 3innB1 ARG 233 HG2 -0.11 -0.11 0.06 -0.04 1.67 1.48 3innB1 ARG 233 HG3 -0.16 0.21 0.14 -0.04 1.67 1.82 3innB1 ARG 233 HD2 -0.55 0.07 0.05 -0.04 3.22 2.75 3innB1 ARG 233 HD3 -0.20 -0.09 0.02 -0.04 3.22 2.91 3innB1 GLN 234 H -0.06 0.69 -0.44 -0.55 8.47 8.11 3innB1 GLN 234 HA -0.04 0.09 0.89 -0.75 4.36 4.55 3innB1 GLN 234 HB2 -0.06 -0.02 0.04 -0.04 2.15 2.07 3innB1 GLN 234 HB3 -0.04 0.19 0.23 -0.04 2.02 2.37 3innB1 GLN 234 HG2 -0.02 0.12 0.09 -0.04 2.40 2.56 3innB1 GLN 234 HG3 -0.01 -0.16 -0.06 -0.04 2.39 2.12 3innB1 GLN 234 HE21 -0.02 -0.03 0.04 -0.04 6.97 6.92 3innB1 GLN 234 HE22 -0.03 0.05 0.06 -0.04 7.69 7.73 3innB1 PRO 235 HA -0.01 0.22 0.22 -0.51 4.44 4.36 3innB1 PRO 235 HB2 -0.01 -0.03 0.00 -0.04 2.28 2.21 3innB1 PRO 235 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 3innB1 PRO 235 HG2 -0.01 -0.07 0.06 -0.04 2.03 1.97 3innB1 PRO 235 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 3innB1 PRO 235 HD2 -0.02 0.02 0.23 -0.04 3.68 3.87 3innB1 PRO 235 HD3 -0.03 0.32 0.02 -0.04 3.65 3.92 3innB1 LEU 236 H -0.01 0.06 -0.27 -0.55 8.37 7.61 3innB1 LEU 236 HA 0.00 0.09 0.61 -0.75 4.35 4.30 3innB1 LEU 236 HB2 0.00 0.03 -0.01 -0.04 1.64 1.61 3innB1 LEU 236 HB3 0.01 -0.12 0.10 -0.04 1.64 1.59 3innB1 LEU 236 HG -0.00 0.01 -0.01 -0.04 1.64 1.60 3innB1 LEU 236 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 3innB1 LEU 236 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 3innB1 ALA 237 H 0.00 0.62 -0.32 -0.55 8.40 8.16 3innB1 ALA 237 HA 0.02 0.18 0.91 -0.75 4.34 4.70 3innB1 ALA 237 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 3innB1 VAL 238 H 0.03 0.67 0.23 -0.55 8.24 8.62 3innB1 VAL 238 HA 0.02 0.26 0.89 -0.75 4.13 4.54 3innB1 VAL 238 HB 0.02 -0.04 0.15 -0.04 2.12 2.21 3innB1 VAL 238 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.77 3innB1 VAL 238 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 3innB1 PRO 239 HA 0.07 0.03 0.69 -0.51 4.44 4.72 3innB1 PRO 239 HB2 0.06 -0.02 -0.08 -0.04 2.28 2.20 3innB1 PRO 239 HB3 0.06 -0.00 -0.03 -0.04 2.02 2.01 3innB1 PRO 239 HG2 0.04 0.01 0.10 -0.04 2.03 2.14 3innB1 PRO 239 HG3 0.05 0.09 0.05 -0.04 2.03 2.18 3innB1 PRO 239 HD2 0.03 0.08 0.18 -0.04 3.68 3.92 3innB1 PRO 239 HD3 0.03 0.34 0.10 -0.04 3.65 4.09 3innB1 GLU 240 H 0.09 0.45 0.49 -0.55 8.60 9.08 3innB1 GLU 240 HA 0.03 0.11 0.67 -0.75 4.29 4.35 3innB1 GLU 240 HB2 0.09 0.01 0.11 -0.04 2.09 2.25 3innB1 GLU 240 HB3 0.02 -0.04 0.01 -0.04 1.99 1.94 3innB1 GLU 240 HG2 0.03 0.02 -0.03 -0.04 2.34 2.31 3innB1 GLU 240 HG3 0.05 0.05 0.02 -0.04 2.34 2.42 3innB1 VAL 241 H 0.15 0.42 0.29 -0.55 8.24 8.56 3innB1 VAL 241 HA 0.02 0.21 0.75 -0.75 4.13 4.34 3innB1 VAL 241 HB -0.23 -0.08 0.06 -0.04 2.12 1.83 3innB1 VAL 241 HG13 -0.09 -0.01 -0.22 -0.04 0.97 0.61 3innB1 VAL 241 HG23 -0.20 0.01 -0.20 -0.04 0.95 0.51 3innB1 ILE 242 H 0.05 0.26 0.01 -0.55 8.25 8.02 3innB1 ILE 242 HA 0.11 0.22 0.91 -0.75 4.18 4.67 3innB1 ILE 242 HB 0.04 -0.01 0.17 -0.04 1.89 2.06 3innB1 ILE 242 HG12 0.07 0.01 -0.09 -0.04 1.49 1.44 3innB1 ILE 242 HG13 0.07 -0.06 -0.40 -0.04 1.21 0.77 3innB1 ILE 242 HG23 0.04 -0.00 -0.11 -0.04 0.93 0.81 3innB1 ILE 242 HD13 0.05 0.01 -0.09 -0.04 0.88 0.82 3innB1 ALA 243 H 0.14 0.74 0.19 -0.55 8.40 8.93 3innB1 ALA 243 HA 0.04 0.12 0.76 -0.75 4.34 4.51 3innB1 ALA 243 HB3 0.11 -0.01 0.01 -0.04 1.41 1.49 3innB1 ILE 244 H 0.02 0.22 0.15 -0.55 8.25 8.09 3innB1 ILE 244 HA -0.01 0.38 1.08 -0.75 4.18 4.87 3innB1 ILE 244 HB 0.01 -0.06 0.17 -0.04 1.89 1.97 3innB1 ILE 244 HG12 0.02 -0.00 -0.18 -0.04 1.49 1.29 3innB1 ILE 244 HG13 0.01 -0.00 -0.02 -0.04 1.21 1.16 3innB1 ILE 244 HG23 0.01 0.00 -0.09 -0.04 0.93 0.82 3innB1 ILE 244 HD13 0.01 0.02 -0.19 -0.04 0.88 0.68 3innB1 ARG 245 H -0.02 0.63 0.29 -0.55 8.46 8.81 3innB1 ARG 245 HA 0.01 0.24 0.83 -0.75 4.34 4.66 3innB1 ARG 245 HB2 -0.00 -0.07 -0.23 -0.04 1.90 1.56 3innB1 ARG 245 HB3 0.02 0.03 -0.35 -0.04 1.80 1.45 3innB1 ARG 245 HG2 0.02 -0.22 -0.73 -0.04 1.67 0.70 3innB1 ARG 245 HG3 0.03 -0.01 -0.23 -0.04 1.67 1.41 3innB1 ARG 245 HD2 0.02 0.18 -0.37 -0.04 3.22 3.01 3innB1 ARG 245 HD3 0.01 0.16 -0.33 -0.04 3.22 3.02 3innB1 ASP 246 H 0.01 0.63 0.13 -0.55 8.40 8.63 3innB1 ASP 246 HA 0.01 0.28 0.70 -0.75 4.63 4.86 3innB1 ASP 246 HB2 0.02 0.18 0.12 -0.04 2.71 2.99 3innB1 ASP 246 HB3 0.02 -0.22 0.19 -0.04 2.70 2.65 3innB1 PRO 247 HA 0.10 0.11 0.42 -0.51 4.44 4.56 3innB1 PRO 247 HB2 0.16 0.04 -0.10 -0.04 2.28 2.34 3innB1 PRO 247 HB3 0.06 0.02 -0.02 -0.04 2.02 2.05 3innB1 PRO 247 HG2 0.02 0.07 -0.15 -0.04 2.03 1.93 3innB1 PRO 247 HG3 -0.05 0.00 -0.34 -0.04 2.03 1.60 3innB1 PRO 247 HD2 0.03 0.05 0.15 -0.04 3.68 3.87 3innB1 PRO 247 HD3 -0.00 0.36 0.25 -0.04 3.65 4.22 3innB1 GLU 248 H 0.06 0.01 -0.31 -0.55 8.60 7.81 3innB1 GLU 248 HA 0.05 0.00 0.53 -0.75 4.29 4.11 3innB1 GLU 248 HB2 0.04 0.00 0.02 -0.04 2.09 2.11 3innB1 GLU 248 HB3 0.03 -0.06 0.05 -0.04 1.99 1.97 3innB1 GLU 248 HG2 0.01 0.00 -0.09 -0.04 2.34 2.22 3innB1 GLU 248 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 3innB1 THR 249 H 0.03 0.01 -0.01 -0.55 8.28 7.76 3innB1 THR 249 HA 0.01 0.25 0.74 -0.75 4.39 4.64 3innB1 THR 249 HB 0.01 0.08 0.09 -0.04 4.32 4.46 3innB1 THR 249 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 3innB1 LEU 250 H 0.05 0.26 -0.22 -0.55 8.37 7.92 3innB1 LEU 250 HA 0.04 0.16 0.23 -0.75 4.35 4.02 3innB1 LEU 250 HB2 0.03 0.24 0.09 -0.04 1.64 1.96 3innB1 LEU 250 HB3 0.05 -0.12 0.11 -0.04 1.64 1.64 3innB1 LEU 250 HG 0.06 0.02 -0.52 -0.04 1.64 1.16 3innB1 LEU 250 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 3innB1 LEU 250 HD23 0.18 0.02 -0.11 -0.04 0.89 0.94 3innB1 GLU 251 H 0.02 -0.09 -0.34 -0.55 8.60 7.64 3innB1 GLU 251 HA 0.01 0.16 0.58 -0.75 4.29 4.29 3innB1 GLU 251 HB2 0.01 -0.06 0.00 -0.04 2.09 2.01 3innB1 GLU 251 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 3innB1 GLU 251 HG2 0.01 0.06 -0.03 -0.04 2.34 2.34 3innB1 GLU 251 HG3 0.01 0.08 -0.15 -0.04 2.34 2.24 3innB1 ARG 252 H 0.01 0.10 0.18 -0.55 8.46 8.19 3innB1 ARG 252 HA 0.01 0.19 0.57 -0.75 4.34 4.35 3innB1 ARG 252 HB2 0.00 -0.03 0.14 -0.04 1.90 1.98 3innB1 ARG 252 HB3 0.00 0.06 0.11 -0.04 1.80 1.94 3innB1 ARG 252 HG2 0.01 0.07 0.12 -0.04 1.67 1.83 3innB1 ARG 252 HG3 0.00 -0.03 0.09 -0.04 1.67 1.69 3innB1 ARG 252 HD2 0.00 -0.00 0.05 -0.04 3.22 3.23 3innB1 ARG 252 HD3 0.00 -0.00 0.06 -0.04 3.22 3.24 3innB1 LEU 253 H 0.01 0.20 0.23 -0.55 8.37 8.26 3innB1 LEU 253 HA 0.01 0.21 0.88 -0.75 4.35 4.69 3innB1 LEU 253 HB2 0.01 -0.06 0.01 -0.04 1.64 1.56 3innB1 LEU 253 HB3 0.01 0.14 0.08 -0.04 1.64 1.83 3innB1 LEU 253 HG 0.01 -0.06 -0.22 -0.04 1.64 1.33 3innB1 LEU 253 HD13 0.02 0.05 -0.24 -0.04 0.93 0.71 3innB1 LEU 253 HD23 0.02 0.02 -0.02 -0.04 0.89 0.86 3innB1 PRO 254 HA 0.00 0.09 0.71 -0.51 4.44 4.74 3innB1 PRO 254 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 3innB1 PRO 254 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 3innB1 PRO 254 HG2 0.00 0.06 0.02 -0.04 2.03 2.07 3innB1 PRO 254 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 3innB1 PRO 254 HD2 0.01 0.15 0.26 -0.04 3.68 4.06 3innB1 PRO 254 HD3 0.01 0.17 0.21 -0.04 3.65 3.99 3innB1 ALA 255 H 0.00 0.26 0.01 -0.55 8.40 8.13 3innB1 ALA 255 HA -0.01 0.21 0.51 -0.75 4.34 4.29 3innB1 ALA 255 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 3innB1 LEU 256 H -0.03 0.20 0.28 -0.55 8.37 8.27 3innB1 LEU 256 HA 0.06 0.19 0.69 -0.75 4.35 4.54 3innB1 LEU 256 HB2 -0.08 0.16 0.08 -0.04 1.64 1.75 3innB1 LEU 256 HB3 0.13 0.01 -0.08 -0.04 1.64 1.66 3innB1 LEU 256 HG 0.00 0.04 -0.47 -0.04 1.64 1.17 3innB1 LEU 256 HD13 0.02 -0.02 -0.52 -0.04 0.93 0.36 3innB1 LEU 256 HD23 0.05 0.00 -0.27 -0.04 0.89 0.63 3innB1 GLN 257 H -0.10 -0.02 0.17 -0.55 8.47 7.97 3innB1 GLN 257 HA -0.29 0.11 0.32 -0.75 4.36 3.74 3innB1 GLN 257 HB2 -0.11 -0.04 0.10 -0.04 2.15 2.05 3innB1 GLN 257 HB3 -0.15 -0.00 0.06 -0.04 2.02 1.89 3innB1 GLN 257 HG2 -0.25 -0.01 -0.08 -0.04 2.40 2.01 3innB1 GLN 257 HG3 -0.18 0.05 -0.02 -0.04 2.39 2.21 3innB1 GLN 257 HE21 -0.99 0.31 0.06 -0.04 6.97 6.31 3innB1 GLN 257 HE22 -0.64 0.37 -0.13 -0.04 7.69 7.25 3innB1 GLY 258 H -0.02 0.14 0.18 -0.55 8.43 8.19 3innB1 GLY 258 HA2 -0.03 0.00 0.37 -0.51 4.01 3.85 3innB1 GLY 258 HA3 -0.02 0.10 0.50 -0.51 4.01 4.09 3innB1 ARG 259 H 0.10 0.37 -0.24 -0.55 8.46 8.13 3innB1 ARG 259 HA 0.02 0.00 0.63 -0.75 4.34 4.23 3innB1 ARG 259 HB2 0.02 0.00 0.07 -0.04 1.90 1.95 3innB1 ARG 259 HB3 0.02 0.00 -0.26 -0.04 1.80 1.52 3innB1 ARG 259 HG2 0.06 0.00 -0.23 -0.04 1.67 1.46 3innB1 ARG 259 HG3 0.05 0.13 -0.28 -0.04 1.67 1.53 3innB1 ARG 259 HD2 0.02 -0.05 -0.13 -0.04 3.22 3.02 3innB1 ARG 259 HD3 0.02 0.00 -0.05 -0.04 3.22 3.16 3innB1 PRO 260 HA -0.07 0.30 0.51 -0.51 4.44 4.67 3innB1 PRO 260 HB2 -0.01 -0.01 -0.11 -0.04 2.28 2.11 3innB1 PRO 260 HB3 0.01 0.17 -0.23 -0.04 2.02 1.93 3innB1 PRO 260 HG2 0.03 -0.03 0.03 -0.04 2.03 2.01 3innB1 PRO 260 HG3 0.04 -0.01 -0.01 -0.04 2.03 2.01 3innB1 PRO 260 HD2 0.02 0.08 0.15 -0.04 3.68 3.89 3innB1 PRO 260 HD3 0.02 0.11 -0.08 -0.04 3.65 3.66 3innB1 ILE 261 H -0.14 0.66 0.39 -0.55 8.25 8.61 3innB1 ILE 261 HA -0.03 0.19 0.95 -0.75 4.18 4.54 3innB1 ILE 261 HB -0.00 -0.02 0.00 -0.04 1.89 1.83 3innB1 ILE 261 HG12 -0.16 0.15 0.06 -0.04 1.49 1.50 3innB1 ILE 261 HG13 -0.11 -0.13 -0.09 -0.04 1.21 0.83 3innB1 ILE 261 HG23 0.10 0.04 -0.21 -0.04 0.93 0.82 3innB1 ILE 261 HD13 0.12 -0.02 -0.12 -0.04 0.88 0.81 3innB1 LEU 262 H -0.08 0.74 0.29 -0.55 8.37 8.78 3innB1 LEU 262 HA -0.25 0.18 0.99 -0.75 4.35 4.52 3innB1 LEU 262 HB2 -0.38 -0.03 -0.05 -0.04 1.64 1.14 3innB1 LEU 262 HB3 -0.15 0.02 -0.07 -0.04 1.64 1.40 3innB1 LEU 262 HG -0.23 0.00 -0.39 -0.04 1.64 0.98 3innB1 LEU 262 HD13 -1.00 0.01 -0.15 -0.04 0.93 -0.26 3innB1 LEU 262 HD23 -0.17 -0.01 -0.15 -0.04 0.89 0.52 3innB1 VAL 263 H -0.16 0.63 0.30 -0.55 8.24 8.46 3innB1 VAL 263 HA -0.04 0.29 0.95 -0.75 4.13 4.58 3innB1 VAL 263 HB -0.08 -0.02 0.24 -0.04 2.12 2.21 3innB1 VAL 263 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 3innB1 VAL 263 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.72 3innB1 ALA 264 H 0.00 0.79 0.24 -0.55 8.40 8.89 3innB1 ALA 264 HA -0.09 0.20 1.18 -0.75 4.34 4.87 3innB1 ALA 264 HB3 0.06 -0.02 0.03 -0.04 1.41 1.44 3innB1 LEU 265 H -0.15 0.87 0.46 -0.55 8.37 9.01 3innB1 LEU 265 HA 0.10 0.25 1.01 -0.75 4.35 4.96 3innB1 LEU 265 HB2 -0.06 -0.05 0.12 -0.04 1.64 1.61 3innB1 LEU 265 HB3 0.02 0.01 -0.03 -0.04 1.64 1.59 3innB1 LEU 265 HG -0.03 -0.01 -0.21 -0.04 1.64 1.35 3innB1 LEU 265 HD13 0.00 -0.00 -0.12 -0.04 0.93 0.77 3innB1 LEU 265 HD23 0.03 0.02 -0.22 -0.04 0.89 0.68 3innB1 PHE 266 H 0.28 0.68 0.36 -0.55 8.34 9.11 3innB1 PHE 266 HA 0.03 0.24 1.03 -0.75 4.62 5.17 3innB1 PHE 266 HB2 0.03 -0.17 0.30 -0.04 3.15 3.27 3innB1 PHE 266 HB3 0.03 0.02 0.07 -0.04 3.06 3.14 3innB1 PHE 266 HD2 0.04 0.10 -0.13 -0.04 7.28 7.25 3innB1 PHE 266 HE2 0.06 -0.02 -0.10 -0.04 7.38 7.29 3innB1 PHE 266 HZ 0.09 -0.07 -0.05 -0.04 7.32 7.25 3innB1 VAL 267 H 0.07 0.85 0.33 -0.55 8.24 8.95 3innB1 VAL 267 HA 0.08 0.14 1.08 -0.75 4.13 4.67 3innB1 VAL 267 HB 0.04 -0.02 -0.01 -0.04 2.12 2.08 3innB1 VAL 267 HG13 0.04 0.02 -0.39 -0.04 0.97 0.60 3innB1 VAL 267 HG23 0.05 -0.01 -0.28 -0.04 0.95 0.67 3innB1 ARG 268 H 0.05 0.82 0.36 -0.55 8.46 9.14 3innB1 ARG 268 HA 0.05 0.22 0.87 -0.75 4.34 4.72 3innB1 ARG 268 HB2 0.05 -0.08 -0.01 -0.04 1.90 1.81 3innB1 ARG 268 HB3 0.03 0.03 0.18 -0.04 1.80 2.00 3innB1 ARG 268 HG2 0.02 -0.03 -0.09 -0.04 1.67 1.53 3innB1 ARG 268 HG3 0.02 0.19 -0.35 -0.04 1.67 1.49 3innB1 ARG 268 HD2 0.02 0.02 -0.39 -0.04 3.22 2.82 3innB1 ARG 268 HD3 0.04 -0.00 -0.73 -0.04 3.22 2.49 3innB1 VAL 269 H 0.03 0.68 0.20 -0.55 8.24 8.61 3innB1 VAL 269 HA 0.02 0.47 1.02 -0.75 4.13 4.89 3innB1 VAL 269 HB 0.03 -0.05 0.09 -0.04 2.12 2.15 3innB1 VAL 269 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 3innB1 VAL 269 HG23 0.02 0.00 -0.25 -0.04 0.95 0.69 3innB1 GLY 270 H 0.01 0.34 0.17 -0.55 8.43 8.41 3innB1 GLY 270 HA2 0.01 0.06 0.35 -0.51 4.01 3.93 3innB1 GLY 270 HA3 0.02 -0.06 0.70 -0.51 4.01 4.16 3innB1 ALA 271 H 0.01 0.10 0.20 -0.55 8.40 8.17 3innB1 ALA 271 HA 0.00 0.19 0.64 -0.75 4.34 4.41 3innB1 ALA 271 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 3innB1 THR 272 H 0.03 0.52 -0.14 -0.55 8.28 8.14 3innB1 THR 272 HA 0.03 0.09 0.58 -0.75 4.39 4.34 3innB1 THR 272 HB 0.06 0.08 0.11 -0.04 4.32 4.52 3innB1 THR 272 HG23 0.13 0.03 -0.15 -0.04 1.22 1.19 3innB1 ARG 273 H 0.06 0.13 0.18 -0.55 8.46 8.27 3innB1 ARG 273 HA 0.06 0.19 0.74 -0.75 4.34 4.58 3innB1 ARG 273 HB2 0.07 0.04 0.05 -0.04 1.90 2.01 3innB1 ARG 273 HB3 0.08 -0.06 0.15 -0.04 1.80 1.93 3innB1 ARG 273 HG2 0.14 -0.06 -0.16 -0.04 1.67 1.55 3innB1 ARG 273 HG3 0.12 0.06 -0.10 -0.04 1.67 1.70 3innB1 ARG 273 HD2 0.12 0.01 -0.11 -0.04 3.22 3.20 3innB1 ARG 273 HD3 0.09 0.02 -0.04 -0.04 3.22 3.24 3innB1 LEU 274 H 0.05 1.01 0.45 -0.55 8.37 9.33 3innB1 LEU 274 HA 0.02 0.06 0.91 -0.75 4.35 4.59 3innB1 LEU 274 HB2 0.02 0.06 0.13 -0.04 1.64 1.81 3innB1 LEU 274 HB3 0.00 -0.01 0.00 -0.04 1.64 1.59 3innB1 LEU 274 HG 0.03 0.09 -0.18 -0.04 1.64 1.54 3innB1 LEU 274 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 3innB1 LEU 274 HD23 0.02 0.02 -0.17 -0.04 0.89 0.73 3innB1 LEU 275 H -0.03 0.18 0.22 -0.55 8.37 8.20 3innB1 LEU 275 HA -0.21 0.42 1.13 -0.75 4.35 4.94 3innB1 LEU 275 HB2 -0.07 -0.06 0.10 -0.04 1.64 1.57 3innB1 LEU 275 HB3 -0.25 0.04 0.09 -0.04 1.64 1.48 3innB1 LEU 275 HG 0.01 -0.02 -0.07 -0.04 1.64 1.52 3innB1 LEU 275 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 3innB1 LEU 275 HD23 0.00 -0.01 -0.32 -0.04 0.89 0.52 3innB1 ASP 276 H -0.21 0.59 0.43 -0.55 8.40 8.67 3innB1 ASP 276 HA -0.07 0.06 0.51 -0.75 4.63 4.37 3innB1 ASP 276 HB2 -0.05 0.01 -0.23 -0.04 2.71 2.40 3innB1 ASP 276 HB3 -0.06 0.01 -0.09 -0.04 2.70 2.53 3innB1 ASN 277 H -0.06 0.30 0.31 -0.55 8.53 8.54 3innB1 ASN 277 HA -0.10 0.38 0.97 -0.75 4.76 5.26 3innB1 ASN 277 HB2 -0.17 0.03 0.07 -0.04 2.88 2.77 3innB1 ASN 277 HB3 -0.11 -0.03 -0.20 -0.04 2.79 2.41 3innB1 ASN 277 HD21 0.13 0.38 0.12 -0.04 7.03 7.62 3innB1 ASN 277 HD22 0.01 0.02 0.04 -0.04 7.74 7.78 3innB1 ARG 278 H -0.13 0.57 0.38 -0.55 8.46 8.73 3innB1 ARG 278 HA -0.08 0.06 0.57 -0.75 4.34 4.14 3innB1 ARG 278 HB2 -0.06 0.04 -0.06 -0.04 1.90 1.78 3innB1 ARG 278 HB3 -0.09 -0.02 0.04 -0.04 1.80 1.69 3innB1 ARG 278 HG2 -0.09 0.07 -0.28 -0.04 1.67 1.34 3innB1 ARG 278 HG3 -0.05 -0.02 0.11 -0.04 1.67 1.66 3innB1 ARG 278 HD2 -0.06 0.02 -0.10 -0.04 3.22 3.03 3innB1 ARG 278 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.12 3innB1 VAL 279 H -0.09 0.13 0.15 -0.55 8.24 7.89 3innB1 VAL 279 HA -0.18 0.30 1.09 -0.75 4.13 4.59 3innB1 VAL 279 HB -0.03 -0.02 0.14 -0.04 2.12 2.17 3innB1 VAL 279 HG13 -0.05 0.03 -0.19 -0.04 0.97 0.73 3innB1 VAL 279 HG23 -0.14 -0.02 -0.03 -0.04 0.95 0.72 3innB1 ILE 280 H -0.19 0.72 0.38 -0.55 8.25 8.61 3innB1 ILE 280 HA -0.20 0.14 0.95 -0.75 4.18 4.32 3innB1 ILE 280 HB -0.34 0.00 0.05 -0.04 1.89 1.56 3innB1 ILE 280 HG12 -0.14 0.03 -0.16 -0.04 1.49 1.18 3innB1 ILE 280 HG13 -0.15 -0.06 -0.49 -0.04 1.21 0.48 3innB1 ILE 280 HG23 -0.61 0.01 -0.08 -0.04 0.93 0.21 3innB1 ILE 280 HD13 -0.09 0.01 -0.22 -0.04 0.88 0.54 3innB1 GLY 281 H -0.26 0.09 0.14 -0.55 8.43 7.86 3innB1 GLY 281 HA2 -0.11 0.02 0.32 -0.51 4.01 3.72 3innB1 GLY 281 HA3 -0.33 0.19 0.55 -0.51 4.01 3.90 3innB1 HIS 282 H -0.22 0.29 0.04 -0.55 8.41 7.98 3innB1 HIS 282 HA -0.01 0.10 0.59 -0.75 4.63 4.56 3innB1 HIS 282 HB2 0.00 -0.01 0.07 -0.04 3.26 3.28 3innB1 HIS 282 HB3 -0.01 0.08 -0.32 -0.04 3.20 2.90 3innB1 HIS 282 HD2 0.01 0.26 -0.28 -0.04 6.97 6.92 3innB1 HIS 282 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.67 3innB1 ALA 283 H 0.14 0.12 0.12 -0.55 8.40 8.23 3innB1 ALA 283 HA 0.01 0.15 0.54 -0.75 4.34 4.28 3innB1 ALA 283 HB3 0.04 0.01 0.10 -0.04 1.41 1.53 3innB1 ALA 284 H -0.00 0.20 0.21 -0.55 8.40 8.26 3innB1 ALA 284 HA 0.06 0.12 0.75 -0.75 4.34 4.52 3innB1 ALA 284 HB3 -0.00 0.01 0.13 -0.04 1.41 1.50 3innB1 PRO 285 HA 0.02 0.02 0.61 -0.51 4.44 4.58 3innB1 PRO 285 HB2 0.02 0.08 0.01 -0.04 2.28 2.34 3innB1 PRO 285 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 3innB1 PRO 285 HG2 0.02 0.02 0.08 -0.04 2.03 2.12 3innB1 PRO 285 HG3 0.03 0.04 0.07 -0.04 2.03 2.12 3innB1 PRO 285 HD2 0.03 0.08 0.23 -0.04 3.68 3.98 3innB1 PRO 285 HD3 0.05 0.15 0.17 -0.04 3.65 3.98 3innB1 GLN 286 H 0.01 0.05 0.07 -0.55 8.47 8.06 3innB1 GLN 286 HA 0.01 0.13 0.13 -0.75 4.36 3.88 3innB1 GLN 286 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 3innB1 GLN 286 HB3 0.01 0.02 0.07 -0.04 2.02 2.07 3innB1 GLN 286 HG2 0.01 0.00 0.07 -0.04 2.40 2.45 3innB1 GLN 286 HG3 0.01 -0.00 0.04 -0.04 2.39 2.40 3innB1 GLN 286 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 3innB1 GLN 286 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67