============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 6 1.000 11.166 -30.367 16.700 -99.200 -91.000 TYR 13 0.840 -2.713 -45.208 12.738 -99.200 -91.000 TYR 33 0.840 3.439 -59.809 1.861 -99.200 -91.000 PHE 42 1.000 5.781 -42.987 -2.854 -99.200 -91.000 PHE 46 1.000 8.396 -38.395 -4.237 -99.200 -91.000 TYR 49 0.840 4.156 -33.677 -4.464 -99.200 -91.000 HIS 54 0.900 12.382 -42.162 -15.769 -99.200 -91.000 HIS 85 0.900 23.732 -25.693 8.935 -99.200 -91.000 TYR 87 0.840 21.446 -36.839 9.634 -99.200 -91.000 TRP 91 1.040 29.537 -33.591 5.116 -99.200 -91.000 TRP6 91 1.020 31.682 -32.926 5.896 -99.200 -91.000 HIS 107 0.900 23.317 -18.540 0.019 -99.200 -91.000 HIS 110 0.900 18.197 -19.897 1.843 -99.200 -91.000 HIS 133 0.900 17.115 -28.315 -2.689 -99.200 -91.000 TYR 135 0.840 17.659 -25.993 9.059 -99.200 -91.000 HIS 137 0.900 13.384 -21.818 4.038 -99.200 -91.000 HIS 151 0.900 33.131 -24.799 -12.928 -99.200 -91.000 HIS 154 0.900 27.262 -36.491 -13.423 -99.200 -91.000 HIS 163 0.900 10.106 -35.667 1.481 -99.200 -91.000 TYR 167 0.840 15.628 -22.092 -7.765 -99.200 -91.000 PHE 181 1.000 12.483 -35.855 -3.106 -99.200 -91.000 PHE 183 1.000 9.756 -41.302 0.142 -99.200 -91.000 TYR 184 0.840 13.570 -40.745 10.707 -99.200 -91.000 PHE 192 1.000 2.399 -45.522 9.797 -99.200 -91.000 TYR 215 0.840 20.986 -58.642 -3.178 -99.200 -91.000 TYR 221 0.840 17.496 -66.217 -7.663 -99.200 -91.000 HIS 223 0.900 22.515 -61.531 -8.800 -99.200 -91.000 HIS 246 0.900 -4.706 -36.827 2.576 -99.200 -91.000 TRP 250 1.040 -1.434 -33.474 6.181 -99.200 -91.000 TRP6 250 1.020 -0.828 -35.581 7.055 -99.200 -91.000 TYR 261 0.840 6.291 -20.943 15.186 -99.200 -91.000 TRP 284 1.040 8.176 -22.590 6.043 -99.200 -91.000 TRP6 284 1.020 9.849 -21.186 6.982 -99.200 -91.000 HIS 285 0.900 11.973 -31.921 8.117 -99.200 -91.000 PHE 287 1.000 9.902 -20.498 12.315 -99.200 -91.000 HIS 300 0.900 11.757 -18.733 28.424 -99.200 -91.000 HIS 311 0.900 16.508 -30.781 13.961 -99.200 -91.000 TYR 312 0.840 20.964 -32.060 11.760 -99.200 -91.000 HIS 317 0.900 33.421 -28.170 10.827 -99.200 -91.000 TYR 322 0.840 32.726 -37.569 7.314 -99.200 -91.000 PHE 338 1.000 22.893 -21.871 9.526 -99.200 -91.000 HIS 350 0.900 -1.215 -34.257 11.601 -99.200 -91.000 TRP 366 1.040 15.092 -16.606 26.878 -99.200 -91.000 TRP6 366 1.020 16.729 -16.099 25.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ogaA1 THR 7 HA -0.00 -0.10 0.14 -0.75 4.39 3.68 2ogaA1 THR 7 HB -0.00 0.12 0.05 -0.04 4.32 4.44 2ogaA1 THR 7 HG23 -0.00 -0.03 0.03 -0.04 1.22 1.18 2ogaA1 PRO 8 HA -0.00 0.02 0.64 -0.51 4.44 4.59 2ogaA1 PRO 8 HB2 -0.01 0.09 0.02 -0.04 2.28 2.34 2ogaA1 PRO 8 HB3 -0.00 -0.05 0.10 -0.04 2.02 2.02 2ogaA1 PRO 8 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 2ogaA1 PRO 8 HG3 -0.01 -0.03 0.07 -0.04 2.03 2.02 2ogaA1 PRO 8 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 2ogaA1 PRO 8 HD3 -0.00 0.07 0.12 -0.04 3.65 3.80 2ogaA1 ARG 9 H 0.00 0.01 0.16 -0.55 8.46 8.08 2ogaA1 ARG 9 HA -0.00 0.29 0.48 -0.75 4.34 4.36 2ogaA1 ARG 9 HB2 0.01 -0.15 -0.13 -0.04 1.90 1.58 2ogaA1 ARG 9 HB3 0.00 0.09 -0.07 -0.04 1.80 1.79 2ogaA1 ARG 9 HG2 -0.00 0.13 0.05 -0.04 1.67 1.81 2ogaA1 ARG 9 HG3 0.00 -0.09 0.11 -0.04 1.67 1.65 2ogaA1 ARG 9 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 2ogaA1 ARG 9 HD3 0.00 -0.10 -0.02 -0.04 3.22 3.07 2ogaA1 VAL 10 H 0.00 0.81 0.43 -0.55 8.24 8.93 2ogaA1 VAL 10 HA 0.00 0.10 0.79 -0.75 4.13 4.26 2ogaA1 VAL 10 HB 0.01 -0.04 0.26 -0.04 2.12 2.31 2ogaA1 VAL 10 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 2ogaA1 VAL 10 HG23 -0.01 0.03 0.06 -0.04 0.95 1.00 2ogaA1 PRO 11 HA 0.06 0.05 0.48 -0.51 4.44 4.53 2ogaA1 PRO 11 HB2 0.04 -0.13 -0.24 -0.04 2.28 1.90 2ogaA1 PRO 11 HB3 0.03 0.03 0.01 -0.04 2.02 2.04 2ogaA1 PRO 11 HG2 -0.01 -0.04 -0.05 -0.04 2.03 1.89 2ogaA1 PRO 11 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 2ogaA1 PRO 11 HD2 -0.01 0.05 0.20 -0.04 3.68 3.88 2ogaA1 PRO 11 HD3 0.00 0.36 0.29 -0.04 3.65 4.26 2ogaA1 PHE 12 H 0.20 0.07 0.10 -0.55 8.34 8.16 2ogaA1 PHE 12 HA 0.02 0.23 0.45 -0.75 4.62 4.56 2ogaA1 PHE 12 HB2 0.02 0.03 -0.10 -0.04 3.15 3.06 2ogaA1 PHE 12 HB3 0.04 -0.09 0.01 -0.04 3.06 2.98 2ogaA1 PHE 12 HD2 0.04 0.13 -0.13 -0.04 7.28 7.28 2ogaA1 PHE 12 HE2 0.06 0.07 -0.32 -0.04 7.38 7.15 2ogaA1 PHE 12 HZ 0.07 -0.07 -0.11 -0.04 7.32 7.18 2ogaA1 LEU 13 H 0.11 0.05 -0.18 -0.55 8.37 7.79 2ogaA1 LEU 13 HA -0.08 0.10 0.41 -0.75 4.35 4.02 2ogaA1 LEU 13 HB2 -0.18 0.30 -0.08 -0.04 1.64 1.63 2ogaA1 LEU 13 HB3 0.14 -0.13 -0.04 -0.04 1.64 1.57 2ogaA1 LEU 13 HG 0.04 -0.14 -0.30 -0.04 1.64 1.20 2ogaA1 LEU 13 HD13 -0.05 0.04 0.10 -0.04 0.93 0.98 2ogaA1 LEU 13 HD23 0.11 0.01 -0.01 -0.04 0.89 0.96 2ogaA1 ASP 14 H -0.01 0.22 -0.05 -0.55 8.40 8.02 2ogaA1 ASP 14 HA 0.02 0.11 0.86 -0.75 4.63 4.86 2ogaA1 ASP 14 HB2 -0.01 0.10 0.00 -0.04 2.71 2.77 2ogaA1 ASP 14 HB3 -0.02 0.07 0.12 -0.04 2.70 2.82 2ogaA1 LEU 15 H 0.04 0.27 0.20 -0.55 8.37 8.33 2ogaA1 LEU 15 HA 0.05 0.20 0.39 -0.75 4.35 4.23 2ogaA1 LEU 15 HB2 0.06 -0.04 0.06 -0.04 1.64 1.67 2ogaA1 LEU 15 HB3 0.07 0.05 0.01 -0.04 1.64 1.74 2ogaA1 LEU 15 HG 0.06 0.07 0.03 -0.04 1.64 1.76 2ogaA1 LEU 15 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 2ogaA1 LEU 15 HD23 0.06 0.05 -0.19 -0.04 0.89 0.77 2ogaA1 LYS 16 H 0.03 0.11 -0.06 -0.55 8.42 7.95 2ogaA1 LYS 16 HA 0.15 0.10 0.49 -0.75 4.32 4.30 2ogaA1 LYS 16 HB2 0.05 0.04 0.09 -0.04 1.87 2.01 2ogaA1 LYS 16 HB3 0.01 -0.00 0.09 -0.04 1.79 1.85 2ogaA1 LYS 16 HG2 0.02 0.06 -0.03 -0.04 1.46 1.47 2ogaA1 LYS 16 HG3 0.00 0.00 -0.26 -0.04 1.46 1.16 2ogaA1 LYS 16 HD2 0.27 -0.08 0.09 -0.04 1.69 1.92 2ogaA1 LYS 16 HD3 0.13 0.03 0.02 -0.04 1.68 1.82 2ogaA1 LYS 16 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2ogaA1 LYS 16 HE3 0.17 0.01 -0.01 -0.04 2.99 3.11 2ogaA1 ALA 17 H -0.08 0.09 -0.33 -0.55 8.40 7.53 2ogaA1 ALA 17 HA -0.23 0.02 0.35 -0.75 4.34 3.73 2ogaA1 ALA 17 HB3 -0.30 0.08 0.06 -0.04 1.41 1.21 2ogaA1 ALA 18 H -0.14 0.23 -0.52 -0.55 8.40 7.42 2ogaA1 ALA 18 HA -0.24 0.06 0.33 -0.75 4.34 3.73 2ogaA1 ALA 18 HB3 0.21 0.05 0.03 -0.04 1.41 1.66 2ogaA1 TYR 19 H 0.24 0.30 -0.16 -0.55 8.29 8.11 2ogaA1 TYR 19 HA 0.23 0.04 0.40 -0.75 4.56 4.47 2ogaA1 TYR 19 HB2 0.33 -0.00 0.07 -0.04 3.06 3.41 2ogaA1 TYR 19 HB3 0.07 0.10 0.22 -0.04 2.98 3.33 2ogaA1 TYR 19 HD2 0.04 -0.00 -0.01 -0.04 7.15 7.13 2ogaA1 TYR 19 HE2 -0.06 -0.00 -0.00 -0.04 6.85 6.74 2ogaA1 GLU 20 H -0.08 0.71 -0.03 -0.55 8.60 8.66 2ogaA1 GLU 20 HA -0.46 -0.05 0.34 -0.75 4.29 3.37 2ogaA1 GLU 20 HB2 -0.15 -0.01 0.04 -0.04 2.09 1.92 2ogaA1 GLU 20 HB3 -0.18 0.12 0.13 -0.04 1.99 2.02 2ogaA1 GLU 20 HG2 -0.11 -0.00 -0.04 -0.04 2.34 2.15 2ogaA1 GLU 20 HG3 -0.13 0.01 -0.18 -0.04 2.34 2.00 2ogaA1 GLU 21 H -0.13 0.62 -0.16 -0.55 8.60 8.39 2ogaA1 GLU 21 HA -0.01 -0.01 0.37 -0.75 4.29 3.89 2ogaA1 GLU 21 HB2 0.00 0.00 0.11 -0.04 2.09 2.17 2ogaA1 GLU 21 HB3 0.19 0.13 0.07 -0.04 1.99 2.34 2ogaA1 GLU 21 HG2 0.30 -0.01 -0.20 -0.04 2.34 2.38 2ogaA1 GLU 21 HG3 0.17 -0.06 0.09 -0.04 2.34 2.51 2ogaA1 LEU 22 H 0.04 0.43 -0.57 -0.55 8.37 7.73 2ogaA1 LEU 22 HA 0.00 0.12 0.87 -0.75 4.35 4.59 2ogaA1 LEU 22 HB2 0.09 0.11 0.07 -0.04 1.64 1.87 2ogaA1 LEU 22 HB3 -0.03 -0.16 0.17 -0.04 1.64 1.58 2ogaA1 LEU 22 HG 0.15 -0.01 -0.32 -0.04 1.64 1.41 2ogaA1 LEU 22 HD13 -0.41 0.01 -0.09 -0.04 0.93 0.40 2ogaA1 LEU 22 HD23 -0.38 0.02 -0.03 -0.04 0.89 0.46 2ogaA1 ARG 23 H -0.11 0.58 -0.13 -0.55 8.46 8.25 2ogaA1 ARG 23 HA -0.23 0.05 0.38 -0.75 4.34 3.79 2ogaA1 ARG 23 HB2 -0.41 0.11 0.20 -0.04 1.90 1.77 2ogaA1 ARG 23 HB3 -0.15 -0.06 0.17 -0.04 1.80 1.72 2ogaA1 ARG 23 HG2 -0.09 -0.04 -0.28 -0.04 1.67 1.22 2ogaA1 ARG 23 HG3 -0.35 -0.04 -0.01 -0.04 1.67 1.22 2ogaA1 ARG 23 HD2 -0.13 0.02 0.00 -0.04 3.22 3.07 2ogaA1 ARG 23 HD3 -0.09 -0.03 -0.03 -0.04 3.22 3.03 2ogaA1 ALA 24 H -0.03 0.18 -0.08 -0.55 8.40 7.92 2ogaA1 ALA 24 HA 0.01 0.06 0.44 -0.75 4.34 4.10 2ogaA1 ALA 24 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2ogaA1 GLU 25 H 0.02 0.14 -0.17 -0.55 8.60 8.05 2ogaA1 GLU 25 HA 0.03 0.05 0.42 -0.75 4.29 4.04 2ogaA1 GLU 25 HB2 0.02 0.08 0.06 -0.04 2.09 2.21 2ogaA1 GLU 25 HB3 0.03 0.00 0.07 -0.04 1.99 2.05 2ogaA1 GLU 25 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 2ogaA1 GLU 25 HG3 0.02 0.00 0.08 -0.04 2.34 2.40 2ogaA1 THR 26 H 0.08 0.71 -0.09 -0.55 8.28 8.43 2ogaA1 THR 26 HA 0.10 -0.02 0.40 -0.75 4.39 4.11 2ogaA1 THR 26 HB 0.30 0.14 0.17 -0.04 4.32 4.89 2ogaA1 THR 26 HG23 0.26 -0.04 -0.12 -0.04 1.22 1.28 2ogaA1 ASP 27 H 0.13 0.72 0.05 -0.55 8.40 8.76 2ogaA1 ASP 27 HA 0.04 -0.02 0.41 -0.75 4.63 4.30 2ogaA1 ASP 27 HB2 0.05 0.11 0.14 -0.04 2.71 2.97 2ogaA1 ASP 27 HB3 0.04 -0.06 0.02 -0.04 2.70 2.67 2ogaA1 ALA 28 H 0.04 0.53 -0.33 -0.55 8.40 8.09 2ogaA1 ALA 28 HA 0.02 0.01 0.58 -0.75 4.34 4.20 2ogaA1 ALA 28 HB3 0.02 0.02 0.10 -0.04 1.41 1.52 2ogaA1 ALA 29 H 0.04 0.57 -0.04 -0.55 8.40 8.42 2ogaA1 ALA 29 HA 0.02 0.03 0.52 -0.75 4.34 4.16 2ogaA1 ALA 29 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 2ogaA1 ILE 30 H 0.03 0.58 -0.14 -0.55 8.25 8.18 2ogaA1 ILE 30 HA 0.03 -0.01 0.53 -0.75 4.18 3.98 2ogaA1 ILE 30 HB 0.01 0.17 0.18 -0.04 1.89 2.21 2ogaA1 ILE 30 HG12 0.03 -0.05 0.03 -0.04 1.49 1.46 2ogaA1 ILE 30 HG13 0.05 0.10 0.02 -0.04 1.21 1.34 2ogaA1 ILE 30 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2ogaA1 ILE 30 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.73 2ogaA1 ALA 31 H 0.02 0.56 -0.04 -0.55 8.40 8.40 2ogaA1 ALA 31 HA 0.02 -0.00 0.40 -0.75 4.34 4.01 2ogaA1 ALA 31 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 2ogaA1 ARG 32 H 0.02 0.48 -0.35 -0.55 8.46 8.06 2ogaA1 ARG 32 HA 0.02 0.03 0.36 -0.75 4.34 3.99 2ogaA1 ARG 32 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 2ogaA1 ARG 32 HB3 0.02 0.14 0.17 -0.04 1.80 2.10 2ogaA1 ARG 32 HG2 0.01 -0.03 -0.33 -0.04 1.67 1.29 2ogaA1 ARG 32 HG3 0.01 -0.03 0.02 -0.04 1.67 1.62 2ogaA1 ARG 32 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 2ogaA1 ARG 32 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 2ogaA1 VAL 33 H 0.04 0.38 -0.27 -0.55 8.24 7.84 2ogaA1 VAL 33 HA 0.04 0.01 0.45 -0.75 4.13 3.87 2ogaA1 VAL 33 HB 0.07 0.10 0.19 -0.04 2.12 2.44 2ogaA1 VAL 33 HG13 0.17 -0.03 -0.13 -0.04 0.97 0.94 2ogaA1 VAL 33 HG23 0.03 0.04 -0.01 -0.04 0.95 0.97 2ogaA1 LEU 34 H 0.08 0.67 -0.05 -0.55 8.37 8.52 2ogaA1 LEU 34 HA 0.25 -0.06 0.38 -0.75 4.35 4.17 2ogaA1 LEU 34 HB2 0.05 0.13 0.23 -0.04 1.64 2.01 2ogaA1 LEU 34 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 2ogaA1 LEU 34 HG 0.03 0.06 0.06 -0.04 1.64 1.74 2ogaA1 LEU 34 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2ogaA1 LEU 34 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 2ogaA1 ASP 35 H 0.06 0.65 -0.23 -0.55 8.40 8.33 2ogaA1 ASP 35 HA 0.06 0.05 0.53 -0.75 4.63 4.51 2ogaA1 ASP 35 HB2 0.02 0.10 0.10 -0.04 2.71 2.89 2ogaA1 ASP 35 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 2ogaA1 SER 36 H 0.02 0.39 -0.34 -0.55 8.46 7.99 2ogaA1 SER 36 HA -0.04 0.06 0.49 -0.75 4.49 4.25 2ogaA1 SER 36 HB2 -0.10 -0.09 0.14 -0.04 3.95 3.86 2ogaA1 SER 36 HB3 -0.04 0.07 0.18 -0.04 3.93 4.11 2ogaA1 GLY 37 H -0.07 0.36 -0.29 -0.55 8.43 7.88 2ogaA1 GLY 37 HA2 -0.05 -0.00 0.29 -0.51 4.01 3.74 2ogaA1 GLY 37 HA3 -0.09 0.11 0.47 -0.51 4.01 4.00 2ogaA1 ARG 38 H -0.55 0.11 -0.58 -0.55 8.46 6.89 2ogaA1 ARG 38 HA -0.38 0.15 0.89 -0.75 4.34 4.24 2ogaA1 ARG 38 HB2 -0.17 0.16 -0.11 -0.04 1.90 1.74 2ogaA1 ARG 38 HB3 -0.18 -0.06 0.09 -0.04 1.80 1.60 2ogaA1 ARG 38 HG2 -0.08 -0.05 -0.02 -0.04 1.67 1.48 2ogaA1 ARG 38 HG3 -0.10 -0.15 -0.29 -0.04 1.67 1.09 2ogaA1 ARG 38 HD2 -0.12 0.04 0.10 -0.04 3.22 3.20 2ogaA1 ARG 38 HD3 -0.07 0.03 0.01 -0.04 3.22 3.15 2ogaA1 TYR 39 H -0.23 0.21 0.09 -0.55 8.29 7.81 2ogaA1 TYR 39 HA 0.01 0.13 0.96 -0.75 4.56 4.90 2ogaA1 TYR 39 HB2 0.01 0.07 0.02 -0.04 3.06 3.13 2ogaA1 TYR 39 HB3 0.01 -0.07 0.07 -0.04 2.98 2.96 2ogaA1 TYR 39 HD2 0.01 -0.02 -0.12 -0.04 7.15 6.97 2ogaA1 TYR 39 HE2 0.00 0.12 -0.13 -0.04 6.85 6.80 2ogaA1 LEU 40 H 0.03 0.27 0.09 -0.55 8.37 8.22 2ogaA1 LEU 40 HA 0.07 0.06 1.00 -0.75 4.35 4.72 2ogaA1 LEU 40 HB2 0.07 0.05 0.02 -0.04 1.64 1.74 2ogaA1 LEU 40 HB3 0.06 0.07 -0.05 -0.04 1.64 1.68 2ogaA1 LEU 40 HG 0.12 -0.08 -0.38 -0.04 1.64 1.25 2ogaA1 LEU 40 HD13 0.08 0.03 -0.06 -0.04 0.93 0.94 2ogaA1 LEU 40 HD23 0.07 0.02 0.02 -0.04 0.89 0.95 2ogaA1 LEU 41 H 0.04 0.14 0.10 -0.55 8.37 8.11 2ogaA1 LEU 41 HA 0.04 0.02 0.36 -0.75 4.35 4.01 2ogaA1 LEU 41 HB2 0.02 0.13 0.01 -0.04 1.64 1.76 2ogaA1 LEU 41 HB3 0.03 0.07 0.16 -0.04 1.64 1.85 2ogaA1 LEU 41 HG 0.05 -0.15 -0.13 -0.04 1.64 1.37 2ogaA1 LEU 41 HD13 0.04 0.03 -0.05 -0.04 0.93 0.91 2ogaA1 LEU 41 HD23 0.05 0.01 0.04 -0.04 0.89 0.95 2ogaA1 GLY 42 H 0.02 -0.09 -0.11 -0.55 8.43 7.70 2ogaA1 GLY 42 HA2 -0.01 0.37 0.85 -0.51 4.01 4.71 2ogaA1 GLY 42 HA3 -0.02 0.04 0.24 -0.51 4.01 3.76 2ogaA1 PRO 43 HA 0.01 0.12 0.46 -0.51 4.44 4.52 2ogaA1 PRO 43 HB2 0.00 0.07 -0.04 -0.04 2.28 2.27 2ogaA1 PRO 43 HB3 -0.00 0.10 0.11 -0.04 2.02 2.19 2ogaA1 PRO 43 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 2ogaA1 PRO 43 HG3 -0.02 0.14 0.08 -0.04 2.03 2.20 2ogaA1 PRO 43 HD2 -0.02 0.07 0.17 -0.04 3.68 3.85 2ogaA1 PRO 43 HD3 -0.02 0.25 0.20 -0.04 3.65 4.03 2ogaA1 GLU 44 H 0.01 0.14 -0.16 -0.55 8.60 8.03 2ogaA1 GLU 44 HA 0.03 0.17 0.43 -0.75 4.29 4.16 2ogaA1 GLU 44 HB2 0.01 -0.08 0.03 -0.04 2.09 2.01 2ogaA1 GLU 44 HB3 0.00 0.05 -0.09 -0.04 1.99 1.91 2ogaA1 GLU 44 HG2 0.00 -0.07 0.04 -0.04 2.34 2.28 2ogaA1 GLU 44 HG3 0.01 0.07 0.00 -0.04 2.34 2.38 2ogaA1 LEU 45 H 0.04 -0.01 -0.30 -0.55 8.37 7.56 2ogaA1 LEU 45 HA 0.10 0.06 0.35 -0.75 4.35 4.10 2ogaA1 LEU 45 HB2 0.05 -0.06 0.08 -0.04 1.64 1.67 2ogaA1 LEU 45 HB3 0.05 0.13 0.10 -0.04 1.64 1.88 2ogaA1 LEU 45 HG 0.09 0.07 -0.18 -0.04 1.64 1.58 2ogaA1 LEU 45 HD13 0.14 -0.00 0.08 -0.04 0.93 1.11 2ogaA1 LEU 45 HD23 0.07 0.03 0.07 -0.04 0.89 1.02 2ogaA1 GLU 46 H 0.05 0.54 -0.08 -0.55 8.60 8.55 2ogaA1 GLU 46 HA 0.06 0.06 0.38 -0.75 4.29 4.02 2ogaA1 GLU 46 HB2 0.03 0.01 0.11 -0.04 2.09 2.20 2ogaA1 GLU 46 HB3 0.03 0.01 0.00 -0.04 1.99 1.99 2ogaA1 GLU 46 HG2 0.04 -0.03 -0.01 -0.04 2.34 2.29 2ogaA1 GLU 46 HG3 0.03 0.20 -0.09 -0.04 2.34 2.44 2ogaA1 GLY 47 H 0.05 0.68 -0.18 -0.55 8.43 8.43 2ogaA1 GLY 47 HA2 0.02 0.01 0.40 -0.51 4.01 3.93 2ogaA1 GLY 47 HA3 0.04 0.07 0.31 -0.51 4.01 3.92 2ogaA1 PHE 48 H 0.17 0.70 -0.11 -0.55 8.34 8.55 2ogaA1 PHE 48 HA -0.04 0.03 0.44 -0.75 4.62 4.29 2ogaA1 PHE 48 HB2 -0.10 0.07 0.05 -0.04 3.15 3.13 2ogaA1 PHE 48 HB3 -0.06 0.03 0.11 -0.04 3.06 3.09 2ogaA1 PHE 48 HD2 -0.14 0.02 -0.20 -0.04 7.28 6.92 2ogaA1 PHE 48 HE2 -0.45 0.03 -0.21 -0.04 7.38 6.71 2ogaA1 PHE 48 HZ -1.58 0.01 -0.19 -0.04 7.32 5.51 2ogaA1 GLU 49 H 0.09 0.65 -0.17 -0.55 8.60 8.62 2ogaA1 GLU 49 HA -0.11 -0.07 0.30 -0.75 4.29 3.66 2ogaA1 GLU 49 HB2 0.06 0.09 0.17 -0.04 2.09 2.36 2ogaA1 GLU 49 HB3 0.07 0.11 0.10 -0.04 1.99 2.22 2ogaA1 GLU 49 HG2 0.16 -0.18 -0.16 -0.04 2.34 2.11 2ogaA1 GLU 49 HG3 0.17 0.15 0.06 -0.04 2.34 2.69 2ogaA1 ALA 50 H -0.01 0.58 -0.10 -0.55 8.40 8.32 2ogaA1 ALA 50 HA -0.03 0.05 0.38 -0.75 4.34 3.98 2ogaA1 ALA 50 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 2ogaA1 GLU 51 H -0.06 0.54 -0.14 -0.55 8.60 8.39 2ogaA1 GLU 51 HA -0.03 0.03 0.42 -0.75 4.29 3.95 2ogaA1 GLU 51 HB2 -0.08 0.03 0.14 -0.04 2.09 2.15 2ogaA1 GLU 51 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.91 2ogaA1 GLU 51 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.26 2ogaA1 GLU 51 HG3 -0.02 0.02 0.10 -0.04 2.34 2.40 2ogaA1 PHE 52 H -0.29 0.83 -0.04 -0.55 8.34 8.29 2ogaA1 PHE 52 HA -0.24 0.00 0.30 -0.75 4.62 3.93 2ogaA1 PHE 52 HB2 -1.32 0.05 0.01 -0.04 3.15 1.84 2ogaA1 PHE 52 HB3 -0.45 0.02 -0.02 -0.04 3.06 2.57 2ogaA1 PHE 52 HD2 -0.14 0.00 -0.15 -0.04 7.28 6.96 2ogaA1 PHE 52 HE2 -0.12 -0.03 -0.19 -0.04 7.38 7.00 2ogaA1 PHE 52 HZ -1.33 -0.05 -0.16 -0.04 7.32 5.74 2ogaA1 ALA 53 H -0.06 0.65 -0.24 -0.55 8.40 8.20 2ogaA1 ALA 53 HA -0.17 -0.04 0.15 -0.75 4.34 3.52 2ogaA1 ALA 53 HB3 -0.06 0.01 -0.25 -0.04 1.41 1.07 2ogaA1 ALA 54 H -0.06 0.62 -0.19 -0.55 8.40 8.22 2ogaA1 ALA 54 HA -0.07 0.02 0.44 -0.75 4.34 3.98 2ogaA1 ALA 54 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 2ogaA1 TYR 55 H 0.02 0.69 -0.21 -0.55 8.29 8.25 2ogaA1 TYR 55 HA -0.08 -0.03 0.38 -0.75 4.56 4.07 2ogaA1 TYR 55 HB2 -0.05 -0.02 0.06 -0.04 3.06 3.01 2ogaA1 TYR 55 HB3 -0.21 0.15 0.19 -0.04 2.98 3.07 2ogaA1 TYR 55 HD2 -0.11 0.01 -0.07 -0.04 7.15 6.94 2ogaA1 TYR 55 HE2 0.06 -0.09 -0.08 -0.04 6.85 6.70 2ogaA1 CYS 56 H -0.28 0.63 -0.15 -0.55 8.50 8.15 2ogaA1 CYS 56 HA -0.32 0.03 0.44 -0.75 4.58 3.98 2ogaA1 CYS 56 HB2 -0.31 0.04 -0.08 -0.04 2.97 2.58 2ogaA1 CYS 56 HB3 -0.16 -0.02 -0.11 -0.04 2.97 2.64 2ogaA1 GLU 57 H -0.15 0.48 -0.72 -0.55 8.60 7.66 2ogaA1 GLU 57 HA -0.09 0.07 0.33 -0.75 4.29 3.84 2ogaA1 GLU 57 HB2 -0.08 0.06 0.05 -0.04 2.09 2.07 2ogaA1 GLU 57 HB3 -0.06 -0.11 0.21 -0.04 1.99 1.99 2ogaA1 GLU 57 HG2 -0.09 0.01 0.05 -0.04 2.34 2.27 2ogaA1 GLU 57 HG3 -0.16 0.19 -0.17 -0.04 2.34 2.16 2ogaA1 THR 58 H -0.10 0.68 -0.05 -0.55 8.28 8.27 2ogaA1 THR 58 HA -0.04 0.04 0.71 -0.75 4.39 4.34 2ogaA1 THR 58 HB -0.03 0.22 -0.18 -0.04 4.32 4.28 2ogaA1 THR 58 HG23 -0.03 -0.05 -0.17 -0.04 1.22 0.93 2ogaA1 ASP 59 H -0.03 0.16 0.14 -0.55 8.40 8.12 2ogaA1 ASP 59 HA -0.19 0.14 0.63 -0.75 4.63 4.46 2ogaA1 ASP 59 HB2 -0.08 0.03 0.14 -0.04 2.71 2.76 2ogaA1 ASP 59 HB3 -0.61 -0.03 0.00 -0.04 2.70 2.02 2ogaA1 HIS 60 H 0.05 0.31 0.13 -0.55 8.41 8.35 2ogaA1 HIS 60 HA 0.01 0.22 0.95 -0.75 4.63 5.05 2ogaA1 HIS 60 HB2 0.03 -0.03 -0.07 -0.04 3.26 3.15 2ogaA1 HIS 60 HB3 0.03 -0.02 -0.07 -0.04 3.20 3.10 2ogaA1 HIS 60 HD2 0.01 0.01 -0.07 -0.04 6.97 6.87 2ogaA1 HIS 60 HE1 0.00 0.03 -0.22 -0.04 7.75 7.52 2ogaA1 ALA 61 H 0.13 0.30 0.14 -0.55 8.40 8.42 2ogaA1 ALA 61 HA 0.17 0.26 0.87 -0.75 4.34 4.89 2ogaA1 ALA 61 HB3 0.15 -0.01 -0.03 -0.04 1.41 1.47 2ogaA1 VAL 62 H 0.18 0.70 0.25 -0.55 8.24 8.81 2ogaA1 VAL 62 HA 0.12 0.16 0.95 -0.75 4.13 4.61 2ogaA1 VAL 62 HB 0.10 -0.04 0.13 -0.04 2.12 2.26 2ogaA1 VAL 62 HG13 0.07 -0.00 -0.25 -0.04 0.97 0.74 2ogaA1 VAL 62 HG23 0.07 0.02 -0.17 -0.04 0.95 0.83 2ogaA1 GLY 63 H 0.16 0.16 0.07 -0.55 8.43 8.27 2ogaA1 GLY 63 HA2 0.28 0.15 0.66 -0.51 4.01 4.58 2ogaA1 GLY 63 HA3 0.21 -0.03 0.36 -0.51 4.01 4.04 2ogaA1 VAL 64 H 0.16 0.71 0.21 -0.55 8.24 8.77 2ogaA1 VAL 64 HA 0.07 0.42 0.69 -0.75 4.13 4.56 2ogaA1 VAL 64 HB 0.04 -0.18 0.03 -0.04 2.12 1.97 2ogaA1 VAL 64 HG13 0.06 0.09 -0.28 -0.04 0.97 0.79 2ogaA1 VAL 64 HG23 0.05 -0.05 -0.37 -0.04 0.95 0.54 2ogaA1 ASN 65 H 0.04 0.17 -0.16 -0.55 8.53 8.03 2ogaA1 ASN 65 HA 0.06 0.30 0.47 -0.75 4.76 4.84 2ogaA1 ASN 65 HB2 0.03 0.02 0.05 -0.04 2.88 2.94 2ogaA1 ASN 65 HB3 0.03 -0.01 0.04 -0.04 2.79 2.81 2ogaA1 ASN 65 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.01 2ogaA1 ASN 65 HD22 0.03 0.01 -0.06 -0.04 7.74 7.68 2ogaA1 SER 66 H 0.03 0.23 -0.18 -0.55 8.46 8.00 2ogaA1 SER 66 HA 0.04 0.27 0.21 -0.75 4.49 4.26 2ogaA1 SER 66 HB2 0.05 -0.06 0.17 -0.04 3.95 4.06 2ogaA1 SER 66 HB3 0.05 0.27 -0.34 -0.04 3.93 3.88 2ogaA1 GLY 67 H 0.01 0.18 0.19 -0.55 8.43 8.27 2ogaA1 GLY 67 HA2 -0.05 0.30 0.31 -0.51 4.01 4.06 2ogaA1 GLY 67 HA3 -0.02 0.04 0.22 -0.51 4.01 3.74 2ogaA1 MET 68 H 0.02 0.08 -0.13 -0.55 8.47 7.89 2ogaA1 MET 68 HA 0.01 0.15 0.36 -0.75 4.52 4.28 2ogaA1 MET 68 HB2 0.03 -0.03 0.04 -0.04 2.15 2.15 2ogaA1 MET 68 HB3 0.02 0.00 -0.02 -0.04 2.03 1.99 2ogaA1 MET 68 HG2 0.01 0.06 -0.28 -0.04 2.63 2.37 2ogaA1 MET 68 HG3 0.01 0.05 0.01 -0.04 2.56 2.59 2ogaA1 MET 68 HE3 0.01 -0.00 -0.07 -0.04 2.10 2.00 2ogaA1 ASP 69 H 0.01 0.02 -0.29 -0.55 8.40 7.60 2ogaA1 ASP 69 HA 0.00 0.14 0.34 -0.75 4.63 4.36 2ogaA1 ASP 69 HB2 0.01 -0.14 -0.01 -0.04 2.71 2.54 2ogaA1 ASP 69 HB3 0.01 0.10 -0.04 -0.04 2.70 2.73 2ogaA1 ALA 70 H 0.00 0.21 -0.58 -0.55 8.40 7.49 2ogaA1 ALA 70 HA 0.02 0.07 0.26 -0.75 4.34 3.94 2ogaA1 ALA 70 HB3 0.01 0.03 -0.01 -0.04 1.41 1.39 2ogaA1 LEU 71 H -0.02 0.38 -0.22 -0.55 8.37 7.96 2ogaA1 LEU 71 HA -0.04 0.06 0.32 -0.75 4.35 3.94 2ogaA1 LEU 71 HB2 -0.02 0.06 0.12 -0.04 1.64 1.76 2ogaA1 LEU 71 HB3 -0.04 0.06 -0.08 -0.04 1.64 1.54 2ogaA1 LEU 71 HG -0.05 0.02 0.02 -0.04 1.64 1.58 2ogaA1 LEU 71 HD13 -0.03 -0.04 -0.12 -0.04 0.93 0.70 2ogaA1 LEU 71 HD23 -0.08 -0.00 -0.14 -0.04 0.89 0.62 2ogaA1 GLN 72 H -0.01 0.54 -0.11 -0.55 8.47 8.34 2ogaA1 GLN 72 HA -0.02 0.13 0.28 -0.75 4.36 4.00 2ogaA1 GLN 72 HB2 -0.00 -0.05 0.06 -0.04 2.15 2.11 2ogaA1 GLN 72 HB3 -0.01 -0.08 0.07 -0.04 2.02 1.96 2ogaA1 GLN 72 HG2 -0.01 -0.00 -0.26 -0.04 2.40 2.09 2ogaA1 GLN 72 HG3 -0.00 0.19 -0.06 -0.04 2.39 2.47 2ogaA1 GLN 72 HE21 -0.01 -0.02 -0.11 -0.04 6.97 6.79 2ogaA1 GLN 72 HE22 -0.01 0.03 -0.17 -0.04 7.69 7.51 2ogaA1 LEU 73 H -0.01 0.74 -0.11 -0.55 8.37 8.44 2ogaA1 LEU 73 HA -0.01 0.04 0.36 -0.75 4.35 3.99 2ogaA1 LEU 73 HB2 0.00 0.05 0.01 -0.04 1.64 1.66 2ogaA1 LEU 73 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.54 2ogaA1 LEU 73 HG -0.01 0.06 0.04 -0.04 1.64 1.70 2ogaA1 LEU 73 HD13 -0.00 -0.03 -0.15 -0.04 0.93 0.70 2ogaA1 LEU 73 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 2ogaA1 ALA 74 H -0.02 0.45 -0.46 -0.55 8.40 7.83 2ogaA1 ALA 74 HA -0.03 -0.01 0.33 -0.75 4.34 3.88 2ogaA1 ALA 74 HB3 -0.03 0.03 0.01 -0.04 1.41 1.37 2ogaA1 LEU 75 H -0.04 0.57 -0.16 -0.55 8.37 8.20 2ogaA1 LEU 75 HA -0.07 -0.01 0.30 -0.75 4.35 3.82 2ogaA1 LEU 75 HB2 -0.03 0.15 0.09 -0.04 1.64 1.80 2ogaA1 LEU 75 HB3 -0.03 -0.00 -0.12 -0.04 1.64 1.44 2ogaA1 LEU 75 HG -0.04 0.11 -0.02 -0.04 1.64 1.64 2ogaA1 LEU 75 HD13 -0.04 -0.03 -0.29 -0.04 0.93 0.54 2ogaA1 LEU 75 HD23 -0.05 -0.02 -0.14 -0.04 0.89 0.65 2ogaA1 ARG 76 H -0.03 0.64 -0.14 -0.55 8.46 8.38 2ogaA1 ARG 76 HA -0.02 0.18 0.38 -0.75 4.34 4.13 2ogaA1 ARG 76 HB2 -0.02 0.04 0.04 -0.04 1.90 1.92 2ogaA1 ARG 76 HB3 -0.02 -0.00 0.09 -0.04 1.80 1.82 2ogaA1 ARG 76 HG2 -0.01 -0.02 -0.17 -0.04 1.67 1.43 2ogaA1 ARG 76 HG3 -0.01 0.06 0.01 -0.04 1.67 1.68 2ogaA1 ARG 76 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.13 2ogaA1 ARG 76 HD3 -0.01 -0.08 -0.08 -0.04 3.22 3.01 2ogaA1 GLY 77 H -0.04 0.63 -0.19 -0.55 8.43 8.29 2ogaA1 GLY 77 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.75 2ogaA1 GLY 77 HA3 -0.04 -0.01 0.26 -0.51 4.01 3.71 2ogaA1 LEU 78 H -0.10 0.38 -0.61 -0.55 8.37 7.50 2ogaA1 LEU 78 HA -0.17 0.05 0.73 -0.75 4.35 4.21 2ogaA1 LEU 78 HB2 -0.25 0.07 0.06 -0.04 1.64 1.48 2ogaA1 LEU 78 HB3 -0.77 -0.04 0.11 -0.04 1.64 0.91 2ogaA1 LEU 78 HG -0.18 0.11 -0.09 -0.04 1.64 1.44 2ogaA1 LEU 78 HD13 -0.29 -0.04 -0.11 -0.04 0.93 0.45 2ogaA1 LEU 78 HD23 -0.31 -0.01 -0.02 -0.04 0.89 0.50 2ogaA1 GLY 79 H -0.05 0.61 -0.33 -0.55 8.43 8.11 2ogaA1 GLY 79 HA2 -0.01 0.01 0.27 -0.51 4.01 3.77 2ogaA1 GLY 79 HA3 0.00 0.01 0.43 -0.51 4.01 3.94 2ogaA1 ILE 80 H -0.03 0.49 -0.09 -0.55 8.25 8.07 2ogaA1 ILE 80 HA 0.01 0.11 0.59 -0.75 4.18 4.13 2ogaA1 ILE 80 HB -0.03 -0.08 -0.13 -0.04 1.89 1.61 2ogaA1 ILE 80 HG12 -0.02 0.06 -0.32 -0.04 1.49 1.17 2ogaA1 ILE 80 HG13 -0.04 -0.10 -0.08 -0.04 1.21 0.95 2ogaA1 ILE 80 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.61 2ogaA1 ILE 80 HD13 0.08 0.00 -0.16 -0.04 0.88 0.77 2ogaA1 GLY 81 H -0.00 0.21 0.10 -0.55 8.43 8.19 2ogaA1 GLY 81 HA2 -0.01 0.11 0.36 -0.51 4.01 3.96 2ogaA1 GLY 81 HA3 -0.00 0.08 0.25 -0.51 4.01 3.82 2ogaA1 PRO 82 HA -0.00 0.33 0.26 -0.51 4.44 4.52 2ogaA1 PRO 82 HB2 -0.00 -0.02 0.02 -0.04 2.28 2.23 2ogaA1 PRO 82 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 2ogaA1 PRO 82 HG2 -0.00 -0.03 0.08 -0.04 2.03 2.04 2ogaA1 PRO 82 HG3 -0.00 0.05 0.14 -0.04 2.03 2.18 2ogaA1 PRO 82 HD2 -0.00 0.07 0.12 -0.04 3.68 3.82 2ogaA1 PRO 82 HD3 -0.00 0.49 0.30 -0.04 3.65 4.40 2ogaA1 GLY 83 H -0.01 0.23 0.23 -0.55 8.43 8.33 2ogaA1 GLY 83 HA2 -0.01 -0.05 0.37 -0.51 4.01 3.82 2ogaA1 GLY 83 HA3 -0.01 0.10 0.65 -0.51 4.01 4.24 2ogaA1 ASP 84 H -0.01 0.37 -0.05 -0.55 8.40 8.15 2ogaA1 ASP 84 HA -0.02 0.28 0.86 -0.75 4.63 5.00 2ogaA1 ASP 84 HB2 -0.01 0.05 0.09 -0.04 2.71 2.80 2ogaA1 ASP 84 HB3 -0.01 -0.05 0.09 -0.04 2.70 2.68 2ogaA1 GLU 85 H -0.03 0.58 0.23 -0.55 8.60 8.83 2ogaA1 GLU 85 HA -0.07 0.28 0.96 -0.75 4.29 4.70 2ogaA1 GLU 85 HB2 -0.06 -0.10 -0.34 -0.04 2.09 1.55 2ogaA1 GLU 85 HB3 -0.09 -0.01 -0.11 -0.04 1.99 1.75 2ogaA1 GLU 85 HG2 -0.07 0.07 -0.08 -0.04 2.34 2.23 2ogaA1 GLU 85 HG3 -0.04 0.05 -0.38 -0.04 2.34 1.92 2ogaA1 VAL 86 H -0.12 0.74 0.20 -0.55 8.24 8.52 2ogaA1 VAL 86 HA -0.09 0.20 0.98 -0.75 4.13 4.47 2ogaA1 VAL 86 HB -0.12 -0.05 -0.09 -0.04 2.12 1.81 2ogaA1 VAL 86 HG13 -0.10 -0.01 -0.36 -0.04 0.97 0.47 2ogaA1 VAL 86 HG23 -0.05 -0.00 -0.33 -0.04 0.95 0.52 2ogaA1 ILE 87 H -0.12 0.55 0.30 -0.55 8.25 8.43 2ogaA1 ILE 87 HA -0.21 0.24 0.75 -0.75 4.18 4.21 2ogaA1 ILE 87 HB -0.13 -0.08 0.20 -0.04 1.89 1.84 2ogaA1 ILE 87 HG12 -0.14 0.12 -0.04 -0.04 1.49 1.39 2ogaA1 ILE 87 HG13 -0.13 -0.06 -0.06 -0.04 1.21 0.92 2ogaA1 ILE 87 HG23 -0.15 0.01 -0.13 -0.04 0.93 0.62 2ogaA1 ILE 87 HD13 -0.13 -0.01 -0.16 -0.04 0.88 0.54 2ogaA1 VAL 88 H -0.34 0.56 0.14 -0.55 8.24 8.06 2ogaA1 VAL 88 HA -0.22 0.24 0.79 -0.75 4.13 4.18 2ogaA1 VAL 88 HB -0.51 0.00 -0.07 -0.04 2.12 1.50 2ogaA1 VAL 88 HG13 -0.38 0.06 -0.24 -0.04 0.97 0.38 2ogaA1 VAL 88 HG23 -1.18 -0.04 -0.47 -0.04 0.95 -0.78 2ogaA1 PRO 89 HA -0.06 0.38 0.78 -0.51 4.44 5.03 2ogaA1 PRO 89 HB2 -0.00 0.07 -0.15 -0.04 2.28 2.16 2ogaA1 PRO 89 HB3 -0.05 -0.02 0.10 -0.04 2.02 2.01 2ogaA1 PRO 89 HG2 -0.05 -0.05 0.06 -0.04 2.03 1.95 2ogaA1 PRO 89 HG3 -0.10 -0.08 0.19 -0.04 2.03 2.00 2ogaA1 PRO 89 HD2 -0.04 -0.01 0.12 -0.04 3.68 3.72 2ogaA1 PRO 89 HD3 -0.13 0.55 0.28 -0.04 3.65 4.31 2ogaA1 SER 90 H 0.04 0.50 0.03 -0.55 8.46 8.48 2ogaA1 SER 90 HA 0.46 0.11 0.39 -0.75 4.49 4.69 2ogaA1 SER 90 HB2 0.10 -0.03 0.01 -0.04 3.95 3.99 2ogaA1 SER 90 HB3 0.06 0.06 -0.16 -0.04 3.93 3.85 2ogaA1 HIS 91 H 0.12 0.11 -0.31 -0.55 8.41 7.78 2ogaA1 HIS 91 HA 0.01 0.12 0.86 -0.75 4.63 4.86 2ogaA1 HIS 91 HB2 -0.07 -0.06 -0.06 -0.04 3.26 3.04 2ogaA1 HIS 91 HB3 -0.20 0.01 0.07 -0.04 3.20 3.03 2ogaA1 HIS 91 HD2 -0.71 0.03 -0.02 -0.04 6.97 6.22 2ogaA1 HIS 91 HE1 0.13 0.06 -0.03 -0.04 7.75 7.87 2ogaA1 THR 92 H -0.16 0.31 0.07 -0.55 8.28 7.95 2ogaA1 THR 92 HA -0.23 0.06 0.38 -0.75 4.39 3.84 2ogaA1 THR 92 HB -0.05 0.19 -0.37 -0.04 4.32 4.05 2ogaA1 THR 92 HG23 0.13 0.03 -0.38 -0.04 1.22 0.97 2ogaA1 TYR 93 H 0.03 0.10 0.10 -0.55 8.29 7.98 2ogaA1 TYR 93 HA -0.86 0.17 0.55 -0.75 4.56 3.66 2ogaA1 TYR 93 HB2 -0.10 0.09 0.08 -0.04 3.06 3.09 2ogaA1 TYR 93 HB3 -0.14 -0.07 0.08 -0.04 2.98 2.80 2ogaA1 TYR 93 HD2 -0.68 0.03 0.03 -0.04 7.15 6.49 2ogaA1 TYR 93 HE2 -0.17 0.06 0.02 -0.04 6.85 6.71 2ogaA1 ILE 94 H -0.98 0.22 0.16 -0.55 8.25 7.09 2ogaA1 ILE 94 HA -0.55 0.11 0.32 -0.75 4.18 3.30 2ogaA1 ILE 94 HB -0.53 0.09 0.15 -0.04 1.89 1.55 2ogaA1 ILE 94 HG12 -0.14 -0.04 -0.08 -0.04 1.49 1.18 2ogaA1 ILE 94 HG13 -0.36 0.03 0.04 -0.04 1.21 0.88 2ogaA1 ILE 94 HG23 -0.74 0.00 -0.01 -0.04 0.93 0.14 2ogaA1 ILE 94 HD13 -0.14 0.03 -0.02 -0.04 0.88 0.71 2ogaA1 ALA 95 H -1.06 0.07 -0.31 -0.55 8.40 6.56 2ogaA1 ALA 95 HA -0.11 0.05 0.29 -0.75 4.34 3.81 2ogaA1 ALA 95 HB3 0.09 -0.00 -0.01 -0.04 1.41 1.44 2ogaA1 SER 96 H -0.04 0.35 -0.33 -0.55 8.46 7.89 2ogaA1 SER 96 HA 0.01 0.00 0.31 -0.75 4.49 4.05 2ogaA1 SER 96 HB2 0.17 0.08 -0.04 -0.04 3.95 4.12 2ogaA1 SER 96 HB3 0.00 0.08 0.00 -0.04 3.93 3.97 2ogaA1 TRP 97 H 0.27 0.29 -0.17 -0.55 7.97 7.81 2ogaA1 TRP 97 HA -0.13 0.12 0.45 -0.75 4.62 4.30 2ogaA1 TRP 97 HB2 -0.24 0.00 0.06 -0.04 3.23 3.01 2ogaA1 TRP 97 HB3 -0.44 0.05 -0.08 -0.04 3.23 2.72 2ogaA1 TRP 97 HD1 -0.19 -0.12 -0.14 -0.04 7.22 6.72 2ogaA1 TRP 97 HE1 -0.15 0.36 -0.09 -0.04 10.20 10.27 2ogaA1 TRP 97 HE3 -1.54 0.04 -0.12 -0.04 7.59 5.93 2ogaA1 TRP 97 HZ2 -0.10 -0.06 -0.06 -0.04 7.44 7.18 2ogaA1 TRP 97 HZ3 -0.31 0.11 -0.12 -0.04 7.13 6.77 2ogaA1 TRP 97 HH2 -0.07 0.02 -0.05 -0.04 7.19 7.05 2ogaA1 LEU 98 H 0.14 0.45 -0.08 -0.55 8.37 8.34 2ogaA1 LEU 98 HA 0.23 0.08 0.31 -0.75 4.35 4.22 2ogaA1 LEU 98 HB2 0.01 -0.05 0.01 -0.04 1.64 1.56 2ogaA1 LEU 98 HB3 0.03 0.00 -0.07 -0.04 1.64 1.56 2ogaA1 LEU 98 HG 0.09 0.04 -0.10 -0.04 1.64 1.63 2ogaA1 LEU 98 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.64 2ogaA1 LEU 98 HD23 -0.00 0.02 -0.07 -0.04 0.89 0.80 2ogaA1 ALA 99 H 0.04 0.61 -0.23 -0.55 8.40 8.28 2ogaA1 ALA 99 HA 0.01 -0.02 0.32 -0.75 4.34 3.90 2ogaA1 ALA 99 HB3 -0.00 0.00 -0.05 -0.04 1.41 1.32 2ogaA1 VAL 100 H 0.03 0.31 -0.41 -0.55 8.24 7.63 2ogaA1 VAL 100 HA -0.02 0.04 0.26 -0.75 4.13 3.66 2ogaA1 VAL 100 HB -0.03 0.16 0.02 -0.04 2.12 2.23 2ogaA1 VAL 100 HG13 -0.06 0.03 -0.58 -0.04 0.97 0.32 2ogaA1 VAL 100 HG23 -0.09 0.02 -0.10 -0.04 0.95 0.75 2ogaA1 SER 101 H 0.10 0.42 -0.11 -0.55 8.46 8.32 2ogaA1 SER 101 HA 0.06 0.37 0.39 -0.75 4.49 4.56 2ogaA1 SER 101 HB2 0.12 -0.02 0.05 -0.04 3.95 4.06 2ogaA1 SER 101 HB3 0.09 -0.01 0.02 -0.04 3.93 3.99 2ogaA1 ALA 102 H 0.04 0.46 -0.37 -0.55 8.40 7.99 2ogaA1 ALA 102 HA 0.01 0.00 0.31 -0.75 4.34 3.91 2ogaA1 ALA 102 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2ogaA1 THR 103 H 0.01 0.34 -0.58 -0.55 8.28 7.49 2ogaA1 THR 103 HA -0.00 0.08 0.61 -0.75 4.39 4.33 2ogaA1 THR 103 HB -0.01 0.19 0.08 -0.04 4.32 4.54 2ogaA1 THR 103 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.17 2ogaA1 GLY 104 H 0.01 0.55 -0.39 -0.55 8.43 8.05 2ogaA1 GLY 104 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 2ogaA1 GLY 104 HA3 0.00 0.06 0.66 -0.51 4.01 4.21 2ogaA1 ALA 105 H -0.00 0.09 -0.45 -0.55 8.40 7.48 2ogaA1 ALA 105 HA -0.01 0.07 0.35 -0.75 4.34 3.99 2ogaA1 ALA 105 HB3 -0.02 -0.01 -0.26 -0.04 1.41 1.08 2ogaA1 THR 106 H -0.04 0.60 0.13 -0.55 8.28 8.43 2ogaA1 THR 106 HA -0.01 0.23 0.94 -0.75 4.39 4.79 2ogaA1 THR 106 HB -0.05 -0.04 0.09 -0.04 4.32 4.28 2ogaA1 THR 106 HG23 -0.04 0.02 -0.15 -0.04 1.22 1.01 2ogaA1 PRO 107 HA -0.29 0.19 0.53 -0.51 4.44 4.35 2ogaA1 PRO 107 HB2 -0.89 -0.03 -0.07 -0.04 2.28 1.25 2ogaA1 PRO 107 HB3 -0.34 -0.01 0.04 -0.04 2.02 1.67 2ogaA1 PRO 107 HG2 -0.01 0.02 0.03 -0.04 2.03 2.04 2ogaA1 PRO 107 HG3 0.10 0.02 0.00 -0.04 2.03 2.12 2ogaA1 PRO 107 HD2 0.01 0.13 0.17 -0.04 3.68 3.94 2ogaA1 PRO 107 HD3 0.03 0.30 0.12 -0.04 3.65 4.06 2ogaA1 VAL 108 H -0.35 0.61 0.28 -0.55 8.24 8.24 2ogaA1 VAL 108 HA -0.30 0.23 0.87 -0.75 4.13 4.18 2ogaA1 VAL 108 HB -0.19 -0.09 -0.00 -0.04 2.12 1.80 2ogaA1 VAL 108 HG13 -0.14 0.02 -0.08 -0.04 0.97 0.74 2ogaA1 VAL 108 HG23 -0.13 0.03 -0.25 -0.04 0.95 0.56 2ogaA1 PRO 109 HA -0.39 0.09 0.21 -0.51 4.44 3.84 2ogaA1 PRO 109 HB2 -0.05 -0.06 -0.17 -0.04 2.28 1.96 2ogaA1 PRO 109 HB3 -0.08 -0.04 -0.10 -0.04 2.02 1.77 2ogaA1 PRO 109 HG2 -0.08 0.04 0.06 -0.04 2.03 2.01 2ogaA1 PRO 109 HG3 -0.11 0.04 0.03 -0.04 2.03 1.94 2ogaA1 PRO 109 HD2 -0.22 0.14 0.17 -0.04 3.68 3.73 2ogaA1 PRO 109 HD3 -0.47 0.36 0.12 -0.04 3.65 3.61 2ogaA1 VAL 110 H -0.14 0.51 0.36 -0.55 8.24 8.42 2ogaA1 VAL 110 HA -0.09 0.15 0.80 -0.75 4.13 4.24 2ogaA1 VAL 110 HB -0.12 0.02 0.05 -0.04 2.12 2.03 2ogaA1 VAL 110 HG13 -0.09 -0.01 -0.21 -0.04 0.97 0.62 2ogaA1 VAL 110 HG23 -0.12 0.05 -0.15 -0.04 0.95 0.70 2ogaA1 GLU 111 H -0.05 0.20 0.13 -0.55 8.60 8.34 2ogaA1 GLU 111 HA 0.01 -0.08 0.44 -0.75 4.29 3.90 2ogaA1 GLU 111 HB2 -0.02 0.01 0.09 -0.04 2.09 2.13 2ogaA1 GLU 111 HB3 0.02 0.15 0.12 -0.04 1.99 2.24 2ogaA1 GLU 111 HG2 -0.02 0.00 0.09 -0.04 2.34 2.37 2ogaA1 GLU 111 HG3 -0.01 0.11 0.09 -0.04 2.34 2.48 2ogaA1 PRO 112 HA -0.08 0.02 0.64 -0.51 4.44 4.50 2ogaA1 PRO 112 HB2 0.10 0.31 0.14 -0.04 2.28 2.80 2ogaA1 PRO 112 HB3 0.01 -0.08 -0.18 -0.04 2.02 1.73 2ogaA1 PRO 112 HG2 0.18 0.25 -0.14 -0.04 2.03 2.29 2ogaA1 PRO 112 HG3 -0.02 -0.03 -0.07 -0.04 2.03 1.87 2ogaA1 PRO 112 HD2 0.07 0.02 0.13 -0.04 3.68 3.85 2ogaA1 PRO 112 HD3 0.06 -0.04 0.15 -0.04 3.65 3.78 2ogaA1 HIS 113 H 0.05 0.47 0.28 -0.55 8.41 8.66 2ogaA1 HIS 113 HA 0.06 0.02 0.48 -0.75 4.63 4.44 2ogaA1 HIS 113 HB2 0.17 -0.11 0.15 -0.04 3.26 3.44 2ogaA1 HIS 113 HB3 0.09 -0.12 0.20 -0.04 3.20 3.32 2ogaA1 HIS 113 HD2 0.03 -0.01 0.08 -0.04 6.97 7.03 2ogaA1 HIS 113 HE1 0.03 -0.06 0.04 -0.04 7.75 7.71 2ogaA1 GLU 114 H 0.18 0.09 0.18 -0.55 8.60 8.51 2ogaA1 GLU 114 HA 0.10 0.14 0.46 -0.75 4.29 4.24 2ogaA1 GLU 114 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 2ogaA1 GLU 114 HB3 0.07 -0.05 0.13 -0.04 1.99 2.10 2ogaA1 GLU 114 HG2 0.01 0.06 -0.23 -0.04 2.34 2.14 2ogaA1 GLU 114 HG3 0.02 0.00 0.02 -0.04 2.34 2.33 2ogaA1 ASP 115 H 0.15 -0.06 -0.08 -0.55 8.40 7.87 2ogaA1 ASP 115 HA 0.02 0.27 0.75 -0.75 4.63 4.92 2ogaA1 ASP 115 HB2 0.07 -0.10 -0.00 -0.04 2.71 2.63 2ogaA1 ASP 115 HB3 0.07 0.04 0.00 -0.04 2.70 2.77 2ogaA1 HIS 116 H 0.31 0.06 -0.22 -0.55 8.41 8.02 2ogaA1 HIS 116 HA 0.10 0.30 0.81 -0.75 4.63 5.08 2ogaA1 HIS 116 HB2 -0.05 -0.03 -0.10 -0.04 3.26 3.05 2ogaA1 HIS 116 HB3 0.14 -0.12 0.09 -0.04 3.20 3.28 2ogaA1 HIS 116 HD2 -0.07 0.09 -0.07 -0.04 6.97 6.88 2ogaA1 HIS 116 HE1 0.12 0.22 -0.20 -0.04 7.75 7.85 2ogaA1 PRO 117 HA -0.15 0.11 0.32 -0.51 4.44 4.22 2ogaA1 PRO 117 HB2 -0.31 -0.07 0.15 -0.04 2.28 2.01 2ogaA1 PRO 117 HB3 0.02 0.06 0.03 -0.04 2.02 2.10 2ogaA1 PRO 117 HG2 -0.21 0.07 -0.05 -0.04 2.03 1.81 2ogaA1 PRO 117 HG3 0.09 0.08 0.00 -0.04 2.03 2.17 2ogaA1 PRO 117 HD2 -1.11 0.08 0.05 -0.04 3.68 2.66 2ogaA1 PRO 117 HD3 -0.27 0.22 0.19 -0.04 3.65 3.74 2ogaA1 THR 118 H 0.29 0.23 -0.79 -0.55 8.28 7.46 2ogaA1 THR 118 HA 0.01 0.31 1.22 -0.75 4.39 5.18 2ogaA1 THR 118 HB 0.14 -0.13 0.14 -0.04 4.32 4.42 2ogaA1 THR 118 HG23 0.15 0.05 -0.29 -0.04 1.22 1.08 2ogaA1 LEU 119 H -0.03 0.08 0.20 -0.55 8.37 8.07 2ogaA1 LEU 119 HA -0.10 0.17 0.34 -0.75 4.35 4.01 2ogaA1 LEU 119 HB2 -0.08 -0.10 0.17 -0.04 1.64 1.58 2ogaA1 LEU 119 HB3 -0.08 -0.05 -0.07 -0.04 1.64 1.40 2ogaA1 LEU 119 HG -0.10 0.06 -0.17 -0.04 1.64 1.39 2ogaA1 LEU 119 HD13 -0.09 0.05 -0.13 -0.04 0.93 0.71 2ogaA1 LEU 119 HD23 -0.11 -0.01 -0.21 -0.04 0.89 0.52 2ogaA1 ASP 120 H -0.18 0.67 0.30 -0.55 8.40 8.64 2ogaA1 ASP 120 HA -0.74 0.14 0.70 -0.75 4.63 3.98 2ogaA1 ASP 120 HB2 -0.32 0.07 -0.43 -0.04 2.71 1.99 2ogaA1 ASP 120 HB3 -0.15 0.08 0.05 -0.04 2.70 2.64 2ogaA1 PRO 121 HA -0.05 0.07 0.29 -0.51 4.44 4.24 2ogaA1 PRO 121 HB2 0.02 0.06 -0.04 -0.04 2.28 2.28 2ogaA1 PRO 121 HB3 -0.00 0.03 -0.03 -0.04 2.02 1.98 2ogaA1 PRO 121 HG2 0.10 0.03 0.11 -0.04 2.03 2.23 2ogaA1 PRO 121 HG3 0.05 0.04 0.13 -0.04 2.03 2.21 2ogaA1 PRO 121 HD2 0.08 0.04 0.25 -0.04 3.68 4.01 2ogaA1 PRO 121 HD3 -0.06 0.50 0.42 -0.04 3.65 4.47 2ogaA1 LEU 122 H -0.02 0.08 -0.32 -0.55 8.37 7.57 2ogaA1 LEU 122 HA -0.01 0.11 0.37 -0.75 4.35 4.07 2ogaA1 LEU 122 HB2 0.00 -0.05 0.02 -0.04 1.64 1.57 2ogaA1 LEU 122 HB3 0.00 0.07 -0.04 -0.04 1.64 1.63 2ogaA1 LEU 122 HG 0.04 -0.04 0.02 -0.04 1.64 1.62 2ogaA1 LEU 122 HD13 0.02 0.02 -0.00 -0.04 0.93 0.92 2ogaA1 LEU 122 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.82 2ogaA1 LEU 123 H -0.06 0.24 -0.24 -0.55 8.37 7.76 2ogaA1 LEU 123 HA -0.04 0.11 0.54 -0.75 4.35 4.20 2ogaA1 LEU 123 HB2 -0.07 0.10 0.07 -0.04 1.64 1.70 2ogaA1 LEU 123 HB3 -0.05 -0.01 0.08 -0.04 1.64 1.62 2ogaA1 LEU 123 HG -0.05 -0.11 -0.01 -0.04 1.64 1.43 2ogaA1 LEU 123 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 2ogaA1 LEU 123 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.73 2ogaA1 VAL 124 H -0.08 0.34 -0.18 -0.55 8.24 7.77 2ogaA1 VAL 124 HA -0.10 0.05 0.33 -0.75 4.13 3.65 2ogaA1 VAL 124 HB -0.08 0.14 0.13 -0.04 2.12 2.27 2ogaA1 VAL 124 HG13 -0.12 0.01 -0.22 -0.04 0.97 0.60 2ogaA1 VAL 124 HG23 -0.10 0.01 -0.18 -0.04 0.95 0.65 2ogaA1 GLU 125 H -0.07 0.31 -0.14 -0.55 8.60 8.16 2ogaA1 GLU 125 HA -0.18 0.03 0.31 -0.75 4.29 3.70 2ogaA1 GLU 125 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.09 2ogaA1 GLU 125 HB3 -0.03 0.12 0.06 -0.04 1.99 2.10 2ogaA1 GLU 125 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.21 2ogaA1 GLU 125 HG3 -0.00 0.04 -0.10 -0.04 2.34 2.24 2ogaA1 LYS 126 H -0.05 0.16 -0.43 -0.55 8.42 7.54 2ogaA1 LYS 126 HA -0.04 0.07 0.49 -0.75 4.32 4.09 2ogaA1 LYS 126 HB2 -0.04 0.06 0.03 -0.04 1.87 1.88 2ogaA1 LYS 126 HB3 -0.03 -0.04 0.11 -0.04 1.79 1.79 2ogaA1 LYS 126 HG2 -0.03 -0.03 0.08 -0.04 1.46 1.44 2ogaA1 LYS 126 HG3 -0.03 -0.06 0.08 -0.04 1.46 1.41 2ogaA1 LYS 126 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 2ogaA1 LYS 126 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2ogaA1 LYS 126 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2ogaA1 LYS 126 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 2ogaA1 ALA 127 H -0.09 0.57 -0.12 -0.55 8.40 8.21 2ogaA1 ALA 127 HA -0.07 0.10 0.66 -0.75 4.34 4.27 2ogaA1 ALA 127 HB3 -0.10 -0.02 0.07 -0.04 1.41 1.32 2ogaA1 ILE 128 H -0.12 0.29 -0.32 -0.55 8.25 7.56 2ogaA1 ILE 128 HA -0.11 -0.10 0.48 -0.75 4.18 3.69 2ogaA1 ILE 128 HB -0.18 0.14 0.13 -0.04 1.89 1.93 2ogaA1 ILE 128 HG12 -0.21 -0.07 -0.08 -0.04 1.49 1.08 2ogaA1 ILE 128 HG13 -0.21 0.14 -0.06 -0.04 1.21 1.03 2ogaA1 ILE 128 HG23 -0.16 -0.01 -0.11 -0.04 0.93 0.61 2ogaA1 ILE 128 HD13 -0.68 -0.02 -0.08 -0.04 0.88 0.05 2ogaA1 THR 129 H -0.07 0.07 0.29 -0.55 8.28 8.02 2ogaA1 THR 129 HA -0.03 0.21 0.76 -0.75 4.39 4.58 2ogaA1 THR 129 HB -0.05 -0.08 0.13 -0.04 4.32 4.28 2ogaA1 THR 129 HG23 -0.03 -0.18 0.07 -0.04 1.22 1.04 2ogaA1 PRO 130 HA -0.01 0.19 0.52 -0.51 4.44 4.63 2ogaA1 PRO 130 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 2ogaA1 PRO 130 HB3 -0.01 0.04 0.15 -0.04 2.02 2.16 2ogaA1 PRO 130 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 2ogaA1 PRO 130 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2ogaA1 PRO 130 HD2 -0.02 0.09 0.24 -0.04 3.68 3.95 2ogaA1 PRO 130 HD3 -0.01 0.19 0.13 -0.04 3.65 3.92 2ogaA1 ARG 131 H -0.03 -0.09 -0.56 -0.55 8.46 7.24 2ogaA1 ARG 131 HA -0.02 0.22 0.71 -0.75 4.34 4.50 2ogaA1 ARG 131 HB2 -0.03 -0.10 0.03 -0.04 1.90 1.76 2ogaA1 ARG 131 HB3 -0.03 -0.05 -0.09 -0.04 1.80 1.59 2ogaA1 ARG 131 HG2 -0.02 0.36 0.15 -0.04 1.67 2.12 2ogaA1 ARG 131 HG3 -0.02 -0.09 -0.04 -0.04 1.67 1.49 2ogaA1 ARG 131 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 2ogaA1 ARG 131 HD3 -0.02 -0.06 -0.05 -0.04 3.22 3.04 2ogaA1 THR 132 H -0.04 0.24 -0.17 -0.55 8.28 7.77 2ogaA1 THR 132 HA -0.05 0.04 0.50 -0.75 4.39 4.12 2ogaA1 THR 132 HB -0.06 0.13 0.09 -0.04 4.32 4.44 2ogaA1 THR 132 HG23 -0.09 -0.03 -0.09 -0.04 1.22 0.97 2ogaA1 ARG 133 H -0.04 0.39 0.50 -0.55 8.46 8.76 2ogaA1 ARG 133 HA -0.03 0.34 1.11 -0.75 4.34 5.00 2ogaA1 ARG 133 HB2 0.03 -0.07 0.02 -0.04 1.90 1.83 2ogaA1 ARG 133 HB3 0.07 0.00 0.09 -0.04 1.80 1.92 2ogaA1 ARG 133 HG2 -0.01 0.00 0.10 -0.04 1.67 1.71 2ogaA1 ARG 133 HG3 0.01 -0.06 0.02 -0.04 1.67 1.60 2ogaA1 ARG 133 HD2 0.00 -0.05 0.00 -0.04 3.22 3.14 2ogaA1 ARG 133 HD3 -0.02 0.26 -0.31 -0.04 3.22 3.11 2ogaA1 ALA 134 H -0.03 0.22 0.41 -0.55 8.40 8.46 2ogaA1 ALA 134 HA 0.01 0.26 0.82 -0.75 4.34 4.67 2ogaA1 ALA 134 HB3 0.03 -0.01 -0.10 -0.04 1.41 1.29 2ogaA1 LEU 135 H -0.03 0.69 0.42 -0.55 8.37 8.91 2ogaA1 LEU 135 HA -0.10 0.12 0.89 -0.75 4.35 4.50 2ogaA1 LEU 135 HB2 -0.07 -0.06 0.06 -0.04 1.64 1.53 2ogaA1 LEU 135 HB3 -0.09 -0.06 -0.01 -0.04 1.64 1.44 2ogaA1 LEU 135 HG -0.06 0.08 -0.14 -0.04 1.64 1.48 2ogaA1 LEU 135 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.71 2ogaA1 LEU 135 HD23 -0.11 0.02 -0.17 -0.04 0.89 0.59 2ogaA1 LEU 136 H -0.12 0.73 0.15 -0.55 8.37 8.58 2ogaA1 LEU 136 HA -0.10 0.44 1.15 -0.75 4.35 5.08 2ogaA1 LEU 136 HB2 -0.11 -0.02 -0.13 -0.04 1.64 1.34 2ogaA1 LEU 136 HB3 -0.13 -0.10 0.19 -0.04 1.64 1.55 2ogaA1 LEU 136 HG -0.09 0.24 0.06 -0.04 1.64 1.81 2ogaA1 LEU 136 HD13 -0.07 -0.03 -0.08 -0.04 0.93 0.70 2ogaA1 LEU 136 HD23 -0.11 -0.04 -0.17 -0.04 0.89 0.54 2ogaA1 PRO 137 HA -0.15 0.06 0.56 -0.51 4.44 4.41 2ogaA1 PRO 137 HB2 -0.27 -0.05 -0.14 -0.04 2.28 1.79 2ogaA1 PRO 137 HB3 -0.13 0.01 -0.01 -0.04 2.02 1.86 2ogaA1 PRO 137 HG2 -0.18 -0.04 -0.09 -0.04 2.03 1.67 2ogaA1 PRO 137 HG3 -0.11 0.04 -0.12 -0.04 2.03 1.80 2ogaA1 PRO 137 HD2 -0.12 0.32 -0.08 -0.04 3.68 3.76 2ogaA1 PRO 137 HD3 -0.10 0.07 -0.52 -0.04 3.65 3.06 2ogaA1 VAL 138 H -0.18 0.18 0.27 -0.55 8.24 7.96 2ogaA1 VAL 138 HA -0.26 0.18 1.05 -0.75 4.13 4.34 2ogaA1 VAL 138 HB -0.14 0.07 0.27 -0.04 2.12 2.28 2ogaA1 VAL 138 HG13 -0.11 -0.04 -0.08 -0.04 0.97 0.70 2ogaA1 VAL 138 HG23 -0.09 0.02 -0.01 -0.04 0.95 0.83 2ogaA1 HIS 139 H -0.27 0.50 0.13 -0.55 8.41 8.23 2ogaA1 HIS 139 HA -0.01 0.22 0.71 -0.75 4.63 4.79 2ogaA1 HIS 139 HB2 -0.05 -0.11 0.12 -0.04 3.26 3.18 2ogaA1 HIS 139 HB3 -0.00 0.08 -0.24 -0.04 3.20 3.00 2ogaA1 HIS 139 HD2 -0.13 -0.03 -0.17 -0.04 6.97 6.59 2ogaA1 HIS 139 HE1 -0.11 0.04 -0.08 -0.04 7.75 7.56 2ogaA1 LEU 140 H -0.09 0.49 -0.14 -0.55 8.37 8.09 2ogaA1 LEU 140 HA -0.13 -0.11 0.40 -0.75 4.35 3.75 2ogaA1 LEU 140 HB2 -0.27 0.07 0.13 -0.04 1.64 1.53 2ogaA1 LEU 140 HB3 -0.48 0.13 0.09 -0.04 1.64 1.34 2ogaA1 LEU 140 HG -1.09 -0.02 -0.02 -0.04 1.64 0.48 2ogaA1 LEU 140 HD13 -0.14 -0.04 0.02 -0.04 0.93 0.73 2ogaA1 LEU 140 HD23 -0.76 0.06 -0.10 -0.04 0.89 0.05 2ogaA1 TYR 141 H 0.03 0.08 0.15 -0.55 8.29 8.00 2ogaA1 TYR 141 HA 0.19 -0.00 0.37 -0.75 4.56 4.37 2ogaA1 TYR 141 HB2 0.13 0.16 0.09 -0.04 3.06 3.40 2ogaA1 TYR 141 HB3 0.16 0.20 0.22 -0.04 2.98 3.51 2ogaA1 TYR 141 HD2 0.04 0.00 -0.05 -0.04 7.15 7.11 2ogaA1 TYR 141 HE2 0.10 0.01 -0.07 -0.04 6.85 6.85 2ogaA1 GLY 142 H 0.11 0.24 -0.58 -0.55 8.43 7.67 2ogaA1 GLY 142 HA2 0.08 0.17 0.42 -0.51 4.01 4.18 2ogaA1 GLY 142 HA3 0.02 -0.12 0.81 -0.51 4.01 4.21 2ogaA1 HIS 143 H 0.10 0.44 -0.31 -0.55 8.41 8.09 2ogaA1 HIS 143 HA -0.08 0.17 0.84 -0.75 4.63 4.80 2ogaA1 HIS 143 HB2 -0.15 0.15 0.07 -0.04 3.26 3.30 2ogaA1 HIS 143 HB3 -0.06 0.00 -0.04 -0.04 3.20 3.05 2ogaA1 HIS 143 HD2 -0.23 0.03 -0.10 -0.04 6.97 6.62 2ogaA1 HIS 143 HE1 -0.45 -0.01 -0.14 -0.04 7.75 7.10 2ogaA1 PRO 144 HA 0.22 -0.04 0.50 -0.51 4.44 4.61 2ogaA1 PRO 144 HB2 0.22 0.06 -0.03 -0.04 2.28 2.48 2ogaA1 PRO 144 HB3 -0.17 -0.04 -0.02 -0.04 2.02 1.75 2ogaA1 PRO 144 HG2 0.05 0.21 -0.08 -0.04 2.03 2.18 2ogaA1 PRO 144 HG3 -0.08 0.01 -0.17 -0.04 2.03 1.75 2ogaA1 PRO 144 HD2 0.05 0.08 0.14 -0.04 3.68 3.91 2ogaA1 PRO 144 HD3 -0.06 0.30 0.13 -0.04 3.65 3.98 2ogaA1 ALA 145 H 0.75 0.03 0.08 -0.55 8.40 8.71 2ogaA1 ALA 145 HA 0.22 0.13 0.46 -0.75 4.34 4.40 2ogaA1 ALA 145 HB3 0.02 0.02 -0.01 -0.04 1.41 1.39 2ogaA1 ASP 146 H 0.11 0.21 0.08 -0.55 8.40 8.25 2ogaA1 ASP 146 HA 0.10 0.17 0.61 -0.75 4.63 4.75 2ogaA1 ASP 146 HB2 0.11 0.11 0.11 -0.04 2.71 3.00 2ogaA1 ASP 146 HB3 0.11 0.02 0.24 -0.04 2.70 3.03 2ogaA1 MET 147 H -0.90 0.49 0.12 -0.55 8.47 7.63 2ogaA1 MET 147 HA -0.19 0.04 0.28 -0.75 4.52 3.90 2ogaA1 MET 147 HB2 -1.20 0.05 0.07 -0.04 2.15 1.03 2ogaA1 MET 147 HB3 -0.27 0.04 -0.04 -0.04 2.03 1.72 2ogaA1 MET 147 HG2 -0.38 0.15 -0.04 -0.04 2.63 2.32 2ogaA1 MET 147 HG3 -0.19 0.04 -0.04 -0.04 2.56 2.33 2ogaA1 MET 147 HE3 -0.05 0.02 -0.07 -0.04 2.10 1.95 2ogaA1 ASP 148 H -0.07 0.14 -0.12 -0.55 8.40 7.81 2ogaA1 ASP 148 HA 0.05 0.12 0.39 -0.75 4.63 4.43 2ogaA1 ASP 148 HB2 0.26 -0.03 0.09 -0.04 2.71 2.99 2ogaA1 ASP 148 HB3 0.10 0.06 -0.03 -0.04 2.70 2.80 2ogaA1 ALA 149 H 0.05 0.08 -0.23 -0.55 8.40 7.75 2ogaA1 ALA 149 HA 0.03 0.09 0.37 -0.75 4.34 4.07 2ogaA1 ALA 149 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 2ogaA1 LEU 150 H -0.03 0.47 -0.12 -0.55 8.37 8.15 2ogaA1 LEU 150 HA -0.03 0.03 0.36 -0.75 4.35 3.95 2ogaA1 LEU 150 HB2 -0.06 0.01 0.01 -0.04 1.64 1.56 2ogaA1 LEU 150 HB3 -0.05 0.01 -0.06 -0.04 1.64 1.49 2ogaA1 LEU 150 HG -0.03 0.14 0.04 -0.04 1.64 1.74 2ogaA1 LEU 150 HD13 -0.07 -0.03 -0.19 -0.04 0.93 0.60 2ogaA1 LEU 150 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.69 2ogaA1 ARG 151 H -0.03 0.74 -0.18 -0.55 8.46 8.44 2ogaA1 ARG 151 HA -0.01 0.04 0.42 -0.75 4.34 4.03 2ogaA1 ARG 151 HB2 -0.00 0.06 0.15 -0.04 1.90 2.06 2ogaA1 ARG 151 HB3 0.00 -0.03 0.01 -0.04 1.80 1.74 2ogaA1 ARG 151 HG2 -0.02 -0.03 -0.01 -0.04 1.67 1.57 2ogaA1 ARG 151 HG3 -0.05 0.20 0.06 -0.04 1.67 1.84 2ogaA1 ARG 151 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 2ogaA1 ARG 151 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2ogaA1 GLU 152 H 0.01 0.67 -0.06 -0.55 8.60 8.68 2ogaA1 GLU 152 HA 0.01 -0.01 0.34 -0.75 4.29 3.88 2ogaA1 GLU 152 HB2 0.02 -0.05 0.09 -0.04 2.09 2.10 2ogaA1 GLU 152 HB3 0.02 0.13 0.21 -0.04 1.99 2.31 2ogaA1 GLU 152 HG2 0.03 -0.01 0.00 -0.04 2.34 2.31 2ogaA1 GLU 152 HG3 0.03 0.05 -0.65 -0.04 2.34 1.73 2ogaA1 LEU 153 H 0.02 0.59 -0.20 -0.55 8.37 8.23 2ogaA1 LEU 153 HA 0.12 -0.00 0.37 -0.75 4.35 4.08 2ogaA1 LEU 153 HB2 0.01 0.19 0.15 -0.04 1.64 1.95 2ogaA1 LEU 153 HB3 -0.01 0.09 0.04 -0.04 1.64 1.72 2ogaA1 LEU 153 HG -0.08 0.02 -0.07 -0.04 1.64 1.46 2ogaA1 LEU 153 HD13 0.09 -0.01 0.03 -0.04 0.93 1.00 2ogaA1 LEU 153 HD23 -0.04 -0.04 -0.02 -0.04 0.89 0.75 2ogaA1 ALA 154 H 0.02 0.59 -0.15 -0.55 8.40 8.31 2ogaA1 ALA 154 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 2ogaA1 ALA 154 HB3 -0.01 0.05 0.02 -0.04 1.41 1.43 2ogaA1 ASP 155 H 0.01 0.78 0.04 -0.55 8.40 8.68 2ogaA1 ASP 155 HA -0.01 0.01 0.35 -0.75 4.63 4.22 2ogaA1 ASP 155 HB2 -0.00 0.11 0.09 -0.04 2.71 2.87 2ogaA1 ASP 155 HB3 -0.01 -0.05 -0.00 -0.04 2.70 2.60 2ogaA1 ARG 156 H 0.02 0.41 -0.41 -0.55 8.46 7.93 2ogaA1 ARG 156 HA -0.09 -0.00 0.48 -0.75 4.34 3.98 2ogaA1 ARG 156 HB2 -0.01 0.11 0.19 -0.04 1.90 2.15 2ogaA1 ARG 156 HB3 -0.43 -0.02 -0.04 -0.04 1.80 1.27 2ogaA1 ARG 156 HG2 -0.12 -0.04 0.03 -0.04 1.67 1.49 2ogaA1 ARG 156 HG3 -0.06 -0.03 0.02 -0.04 1.67 1.56 2ogaA1 ARG 156 HD2 -0.04 -0.07 -0.02 -0.04 3.22 3.05 2ogaA1 ARG 156 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.07 2ogaA1 HIS 157 H 0.15 0.46 -0.02 -0.55 8.41 8.46 2ogaA1 HIS 157 HA -0.04 0.10 0.66 -0.75 4.63 4.59 2ogaA1 HIS 157 HB2 -0.05 -0.01 0.01 -0.04 3.26 3.18 2ogaA1 HIS 157 HB3 -0.04 0.00 0.07 -0.04 3.20 3.19 2ogaA1 HIS 157 HD2 -0.03 0.01 -0.04 -0.04 6.97 6.87 2ogaA1 HIS 157 HE1 -0.02 -0.11 0.02 -0.04 7.75 7.59 2ogaA1 GLY 158 H -0.01 0.20 -0.44 -0.55 8.43 7.64 2ogaA1 GLY 158 HA2 -0.06 -0.05 0.27 -0.51 4.01 3.66 2ogaA1 GLY 158 HA3 -0.05 -0.02 0.36 -0.51 4.01 3.79 2ogaA1 LEU 159 H -0.03 0.35 -0.03 -0.55 8.37 8.11 2ogaA1 LEU 159 HA -0.13 0.32 0.74 -0.75 4.35 4.53 2ogaA1 LEU 159 HB2 -0.03 -0.16 -0.10 -0.04 1.64 1.30 2ogaA1 LEU 159 HB3 -0.05 -0.08 -0.27 -0.04 1.64 1.20 2ogaA1 LEU 159 HG 0.02 -0.01 -0.30 -0.04 1.64 1.31 2ogaA1 LEU 159 HD13 -0.11 -0.05 -0.23 -0.04 0.93 0.50 2ogaA1 LEU 159 HD23 -0.04 0.01 -0.44 -0.04 0.89 0.37 2ogaA1 HIS 160 H -0.03 0.91 0.52 -0.55 8.41 9.27 2ogaA1 HIS 160 HA -0.02 0.13 0.78 -0.75 4.63 4.77 2ogaA1 HIS 160 HB2 -0.03 -0.01 0.10 -0.04 3.26 3.28 2ogaA1 HIS 160 HB3 -0.03 -0.09 0.02 -0.04 3.20 3.06 2ogaA1 HIS 160 HD2 -0.02 0.01 -0.00 -0.04 6.97 6.91 2ogaA1 HIS 160 HE1 -0.01 -0.07 -0.00 -0.04 7.75 7.63 2ogaA1 ILE 161 H 0.08 0.22 0.17 -0.55 8.25 8.17 2ogaA1 ILE 161 HA -0.01 0.26 1.18 -0.75 4.18 4.86 2ogaA1 ILE 161 HB -0.00 -0.04 0.10 -0.04 1.89 1.90 2ogaA1 ILE 161 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.33 2ogaA1 ILE 161 HG13 -0.01 0.05 -0.48 -0.04 1.21 0.73 2ogaA1 ILE 161 HG23 -0.05 -0.01 -0.24 -0.04 0.93 0.58 2ogaA1 ILE 161 HD13 -0.03 0.01 -0.22 -0.04 0.88 0.60 2ogaA1 VAL 162 H -0.05 0.59 0.24 -0.55 8.24 8.48 2ogaA1 VAL 162 HA -0.05 0.32 1.07 -0.75 4.13 4.73 2ogaA1 VAL 162 HB -0.06 0.00 0.07 -0.04 2.12 2.09 2ogaA1 VAL 162 HG13 -0.06 -0.02 -0.19 -0.04 0.97 0.66 2ogaA1 VAL 162 HG23 -0.05 -0.00 -0.24 -0.04 0.95 0.62 2ogaA1 GLU 163 H -0.07 0.62 0.37 -0.55 8.60 8.97 2ogaA1 GLU 163 HA -0.17 0.29 0.79 -0.75 4.29 4.44 2ogaA1 GLU 163 HB2 -0.07 -0.05 0.15 -0.04 2.09 2.08 2ogaA1 GLU 163 HB3 -0.08 -0.07 -0.16 -0.04 1.99 1.63 2ogaA1 GLU 163 HG2 -0.04 -0.04 -0.10 -0.04 2.34 2.12 2ogaA1 GLU 163 HG3 -0.04 0.07 -0.12 -0.04 2.34 2.20 2ogaA1 ASP 164 H -0.23 0.76 0.33 -0.55 8.40 8.71 2ogaA1 ASP 164 HA -0.16 0.14 0.85 -0.75 4.63 4.70 2ogaA1 ASP 164 HB2 -0.11 0.14 0.05 -0.04 2.71 2.75 2ogaA1 ASP 164 HB3 -0.14 -0.06 0.26 -0.04 2.70 2.72 2ogaA1 ALA 165 H -0.36 0.73 0.18 -0.55 8.40 8.39 2ogaA1 ALA 165 HA -0.05 0.13 0.86 -0.75 4.34 4.52 2ogaA1 ALA 165 HB3 -0.61 0.05 -0.09 -0.04 1.41 0.71 2ogaA1 ALA 166 H -0.17 0.13 -0.15 -0.55 8.40 7.66 2ogaA1 ALA 166 HA -0.11 -0.11 0.53 -0.75 4.34 3.90 2ogaA1 ALA 166 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 2ogaA1 GLN 167 H -0.06 0.11 -0.50 -0.55 8.47 7.48 2ogaA1 GLN 167 HA -0.22 0.22 0.91 -0.75 4.36 4.52 2ogaA1 GLN 167 HB2 -0.00 0.08 -0.00 -0.04 2.15 2.18 2ogaA1 GLN 167 HB3 0.01 -0.00 0.14 -0.04 2.02 2.12 2ogaA1 GLN 167 HG2 -0.46 0.13 -0.10 -0.04 2.40 1.92 2ogaA1 GLN 167 HG3 -0.10 -0.11 -0.19 -0.04 2.39 1.95 2ogaA1 GLN 167 HE21 0.22 0.06 -0.05 -0.04 6.97 7.15 2ogaA1 GLN 167 HE22 0.07 -0.02 -0.07 -0.04 7.69 7.63 2ogaA1 ALA 168 H 0.05 0.52 -0.16 -0.55 8.40 8.26 2ogaA1 ALA 168 HA 0.15 0.20 0.79 -0.75 4.34 4.73 2ogaA1 ALA 168 HB3 0.06 0.03 -0.00 -0.04 1.41 1.46 2ogaA1 HIS 169 H 0.49 0.05 -0.07 -0.55 8.41 8.34 2ogaA1 HIS 169 HA 0.53 0.03 0.37 -0.75 4.63 4.81 2ogaA1 HIS 169 HB2 0.29 0.01 0.03 -0.04 3.26 3.55 2ogaA1 HIS 169 HB3 0.35 0.07 -0.05 -0.04 3.20 3.53 2ogaA1 HIS 169 HD2 0.38 0.01 -0.07 -0.04 6.97 7.25 2ogaA1 HIS 169 HE1 0.16 0.12 0.24 -0.04 7.75 8.22 2ogaA1 GLY 170 H 0.31 0.16 0.22 -0.55 8.43 8.58 2ogaA1 GLY 170 HA2 0.04 0.04 0.32 -0.51 4.01 3.90 2ogaA1 GLY 170 HA3 0.33 0.10 0.51 -0.51 4.01 4.44 2ogaA1 ALA 171 H 0.13 0.34 -0.22 -0.55 8.40 8.11 2ogaA1 ALA 171 HA 0.03 0.24 0.44 -0.75 4.34 4.31 2ogaA1 ALA 171 HB3 -0.02 -0.04 0.08 -0.04 1.41 1.39 2ogaA1 ARG 172 H -0.00 0.50 0.33 -0.55 8.46 8.73 2ogaA1 ARG 172 HA -0.01 0.35 0.97 -0.75 4.34 4.90 2ogaA1 ARG 172 HB2 -0.01 -0.08 -0.05 -0.04 1.90 1.71 2ogaA1 ARG 172 HB3 -0.02 -0.15 -0.39 -0.04 1.80 1.20 2ogaA1 ARG 172 HG2 -0.05 0.02 -0.51 -0.04 1.67 1.09 2ogaA1 ARG 172 HG3 -0.02 0.13 -0.29 -0.04 1.67 1.45 2ogaA1 ARG 172 HD2 -0.01 -0.07 -0.13 -0.04 3.22 2.97 2ogaA1 ARG 172 HD3 -0.03 0.14 -0.28 -0.04 3.22 3.01 2ogaA1 TYR 173 H 0.08 0.83 0.16 -0.55 8.29 8.81 2ogaA1 TYR 173 HA -0.02 0.21 1.03 -0.75 4.56 5.03 2ogaA1 TYR 173 HB2 -0.06 -0.01 -0.05 -0.04 3.06 2.90 2ogaA1 TYR 173 HB3 -0.05 0.02 0.08 -0.04 2.98 2.99 2ogaA1 TYR 173 HD2 -0.00 0.08 -0.08 -0.04 7.15 7.11 2ogaA1 TYR 173 HE2 0.00 0.03 -0.01 -0.04 6.85 6.83 2ogaA1 ARG 174 H -0.41 1.37 0.40 -0.55 8.46 9.26 2ogaA1 ARG 174 HA -0.26 0.01 0.41 -0.75 4.34 3.75 2ogaA1 ARG 174 HB2 -0.37 0.01 -0.28 -0.04 1.90 1.22 2ogaA1 ARG 174 HB3 -0.12 0.00 0.28 -0.04 1.80 1.92 2ogaA1 ARG 174 HG2 -0.25 0.01 0.12 -0.04 1.67 1.51 2ogaA1 ARG 174 HG3 -0.75 0.01 0.07 -0.04 1.67 0.96 2ogaA1 ARG 174 HD2 -0.03 0.00 0.03 -0.04 3.22 3.18 2ogaA1 ARG 174 HD3 -0.08 0.02 0.04 -0.04 3.22 3.15 2ogaA1 GLY 175 H -0.09 0.09 -0.35 -0.55 8.43 7.53 2ogaA1 GLY 175 HA2 -0.04 0.01 0.19 -0.51 4.01 3.66 2ogaA1 GLY 175 HA3 -0.04 0.11 0.40 -0.51 4.01 3.97 2ogaA1 ARG 176 H -0.01 0.37 -0.60 -0.55 8.46 7.67 2ogaA1 ARG 176 HA -0.03 0.17 0.87 -0.75 4.34 4.60 2ogaA1 ARG 176 HB2 0.05 0.06 0.08 -0.04 1.90 2.05 2ogaA1 ARG 176 HB3 0.00 0.04 0.01 -0.04 1.80 1.81 2ogaA1 ARG 176 HG2 -0.01 0.03 -0.10 -0.04 1.67 1.55 2ogaA1 ARG 176 HG3 0.01 0.11 -0.06 -0.04 1.67 1.69 2ogaA1 ARG 176 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.16 2ogaA1 ARG 176 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.15 2ogaA1 ARG 177 H -0.07 0.15 0.09 -0.55 8.46 8.08 2ogaA1 ARG 177 HA -0.06 0.23 0.42 -0.75 4.34 4.18 2ogaA1 ARG 177 HB2 -0.15 0.09 -0.17 -0.04 1.90 1.63 2ogaA1 ARG 177 HB3 -0.18 -0.01 0.01 -0.04 1.80 1.58 2ogaA1 ARG 177 HG2 -0.14 -0.08 -0.03 -0.04 1.67 1.39 2ogaA1 ARG 177 HG3 -0.17 -0.03 0.01 -0.04 1.67 1.44 2ogaA1 ARG 177 HD2 -0.37 -0.04 0.07 -0.04 3.22 2.84 2ogaA1 ARG 177 HD3 -0.63 0.19 0.08 -0.04 3.22 2.82 2ogaA1 ILE 178 H -0.02 0.64 0.23 -0.55 8.25 8.54 2ogaA1 ILE 178 HA -0.05 -0.05 0.48 -0.75 4.18 3.80 2ogaA1 ILE 178 HB 0.05 0.04 0.18 -0.04 1.89 2.12 2ogaA1 ILE 178 HG12 -0.10 0.16 -0.29 -0.04 1.49 1.21 2ogaA1 ILE 178 HG13 -0.30 -0.05 -0.07 -0.04 1.21 0.75 2ogaA1 ILE 178 HG23 -0.01 -0.04 -0.20 -0.04 0.93 0.63 2ogaA1 ILE 178 HD13 -0.42 -0.02 -0.09 -0.04 0.88 0.31 2ogaA1 GLY 179 H 0.01 0.07 0.17 -0.55 8.43 8.13 2ogaA1 GLY 179 HA2 0.06 -0.12 0.15 -0.51 4.01 3.60 2ogaA1 GLY 179 HA3 0.15 0.13 0.61 -0.51 4.01 4.39 2ogaA1 ALA 180 H -0.00 0.22 -0.01 -0.55 8.40 8.06 2ogaA1 ALA 180 HA -0.04 0.41 0.41 -0.75 4.34 4.36 2ogaA1 ALA 180 HB3 -0.02 -0.04 0.08 -0.04 1.41 1.38 2ogaA1 GLY 181 H -0.02 0.69 0.35 -0.55 8.43 8.91 2ogaA1 GLY 181 HA2 -0.00 0.04 0.45 -0.51 4.01 3.98 2ogaA1 GLY 181 HA3 0.00 -0.07 0.46 -0.51 4.01 3.89 2ogaA1 SER 182 H 0.01 0.13 0.22 -0.55 8.46 8.28 2ogaA1 SER 182 HA 0.03 0.05 0.70 -0.75 4.49 4.51 2ogaA1 SER 182 HB2 0.02 0.00 0.16 -0.04 3.95 4.10 2ogaA1 SER 182 HB3 0.02 -0.02 0.12 -0.04 3.93 4.00 2ogaA1 SER 183 H 0.02 0.48 -0.49 -0.55 8.46 7.91 2ogaA1 SER 183 HA 0.01 0.02 0.33 -0.75 4.49 4.10 2ogaA1 SER 183 HB2 0.03 0.11 -0.42 -0.04 3.95 3.62 2ogaA1 SER 183 HB3 0.02 -0.12 -0.12 -0.04 3.93 3.67 2ogaA1 VAL 184 H 0.01 0.19 0.11 -0.55 8.24 8.00 2ogaA1 VAL 184 HA 0.02 0.28 0.95 -0.75 4.13 4.62 2ogaA1 VAL 184 HB -0.01 0.22 0.34 -0.04 2.12 2.62 2ogaA1 VAL 184 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 2ogaA1 VAL 184 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.90 2ogaA1 ALA 185 H 0.05 0.57 0.18 -0.55 8.40 8.65 2ogaA1 ALA 185 HA -0.09 0.16 1.07 -0.75 4.34 4.72 2ogaA1 ALA 185 HB3 -0.10 -0.01 -0.08 -0.04 1.41 1.18 2ogaA1 ALA 186 H -0.22 0.71 0.34 -0.55 8.40 8.68 2ogaA1 ALA 186 HA 0.01 0.33 1.05 -0.75 4.34 4.97 2ogaA1 ALA 186 HB3 -0.08 -0.00 -0.04 -0.04 1.41 1.25 2ogaA1 PHE 187 H 0.14 0.75 0.37 -0.55 8.34 9.05 2ogaA1 PHE 187 HA -0.17 0.07 0.79 -0.75 4.62 4.56 2ogaA1 PHE 187 HB2 -0.14 -0.04 -0.11 -0.04 3.15 2.81 2ogaA1 PHE 187 HB3 -0.26 0.12 -0.09 -0.04 3.06 2.79 2ogaA1 PHE 187 HD2 -0.28 0.04 -0.20 -0.04 7.28 6.80 2ogaA1 PHE 187 HE2 0.03 0.02 -0.21 -0.04 7.38 7.18 2ogaA1 PHE 187 HZ -0.01 0.24 -0.21 -0.04 7.32 7.29 2ogaA1 SER 188 H 0.02 0.27 0.27 -0.55 8.46 8.47 2ogaA1 SER 188 HA -0.16 0.11 1.01 -0.75 4.49 4.70 2ogaA1 SER 188 HB2 -0.01 -0.13 0.15 -0.04 3.95 3.92 2ogaA1 SER 188 HB3 0.07 0.18 0.22 -0.04 3.93 4.36 2ogaA1 PHE 189 H -0.02 0.59 0.16 -0.55 8.34 8.52 2ogaA1 PHE 189 HA 0.04 0.63 0.90 -0.75 4.62 5.43 2ogaA1 PHE 189 HB2 -0.05 -0.12 -0.25 -0.04 3.15 2.69 2ogaA1 PHE 189 HB3 -0.13 0.01 -0.11 -0.04 3.06 2.78 2ogaA1 PHE 189 HD2 -0.03 0.16 -0.20 -0.04 7.28 7.17 2ogaA1 PHE 189 HE2 -0.00 0.05 -0.34 -0.04 7.38 7.04 2ogaA1 PHE 189 HZ -0.66 0.03 -0.30 -0.04 7.32 6.34 2ogaA1 TYR 190 H 0.23 -0.08 0.01 -0.55 8.29 7.90 2ogaA1 TYR 190 HA 0.05 0.18 0.53 -0.75 4.56 4.57 2ogaA1 TYR 190 HB2 0.04 -0.07 0.20 -0.04 3.06 3.19 2ogaA1 TYR 190 HB3 0.05 -0.02 0.13 -0.04 2.98 3.10 2ogaA1 TYR 190 HD2 0.06 -0.02 -0.07 -0.04 7.15 7.08 2ogaA1 TYR 190 HE2 0.07 0.07 -0.03 -0.04 6.85 6.91 2ogaA1 PRO 191 HA -0.15 0.09 0.45 -0.51 4.44 4.32 2ogaA1 PRO 191 HB2 -0.23 -0.01 0.02 -0.04 2.28 2.02 2ogaA1 PRO 191 HB3 -0.14 0.21 0.20 -0.04 2.02 2.26 2ogaA1 PRO 191 HG2 -0.30 0.01 0.02 -0.04 2.03 1.72 2ogaA1 PRO 191 HG3 -0.16 -0.02 0.01 -0.04 2.03 1.82 2ogaA1 PRO 191 HD2 -1.53 0.03 0.12 -0.04 3.68 2.26 2ogaA1 PRO 191 HD3 -0.25 0.19 0.15 -0.04 3.65 3.70 2ogaA1 GLY 192 H -0.33 -0.06 -0.44 -0.55 8.43 7.06 2ogaA1 GLY 192 HA2 0.12 0.14 0.46 -0.51 4.01 4.23 2ogaA1 GLY 192 HA3 0.27 -0.07 0.21 -0.51 4.01 3.92 2ogaA1 LYS 193 H 0.22 0.58 -0.27 -0.55 8.42 8.40 2ogaA1 LYS 193 HA 0.32 0.08 0.51 -0.75 4.32 4.47 2ogaA1 LYS 193 HB2 0.15 0.21 -0.20 -0.04 1.87 1.98 2ogaA1 LYS 193 HB3 0.22 -0.04 0.16 -0.04 1.79 2.09 2ogaA1 LYS 193 HG2 0.32 -0.10 -0.04 -0.04 1.46 1.60 2ogaA1 LYS 193 HG3 0.22 -0.09 -0.00 -0.04 1.46 1.54 2ogaA1 LYS 193 HD2 -0.10 0.15 0.03 -0.04 1.69 1.73 2ogaA1 LYS 193 HD3 0.20 0.05 -0.23 -0.04 1.68 1.66 2ogaA1 LYS 193 HE2 -0.01 -0.12 -0.03 -0.04 2.99 2.79 2ogaA1 LYS 193 HE3 -0.05 -0.10 -0.04 -0.04 2.99 2.76 2ogaA1 ASN 194 H 0.26 0.07 0.10 -0.55 8.53 8.42 2ogaA1 ASN 194 HA 0.23 0.14 0.33 -0.75 4.76 4.70 2ogaA1 ASN 194 HB2 0.29 -0.17 0.05 -0.04 2.88 3.00 2ogaA1 ASN 194 HB3 0.22 0.07 -0.06 -0.04 2.79 2.98 2ogaA1 ASN 194 HD21 0.28 0.39 -0.14 -0.04 7.03 7.52 2ogaA1 ASN 194 HD22 0.26 -0.01 -0.03 -0.04 7.74 7.93 2ogaA1 LEU 195 H -0.31 0.05 -0.39 -0.55 8.37 7.17 2ogaA1 LEU 195 HA -0.08 0.17 0.65 -0.75 4.35 4.34 2ogaA1 LEU 195 HB2 -0.17 0.03 -0.10 -0.04 1.64 1.35 2ogaA1 LEU 195 HB3 -0.62 -0.06 0.08 -0.04 1.64 0.99 2ogaA1 LEU 195 HG -0.26 -0.04 -0.25 -0.04 1.64 1.05 2ogaA1 LEU 195 HD13 -0.19 0.04 -0.14 -0.04 0.93 0.60 2ogaA1 LEU 195 HD23 -0.10 -0.01 -0.12 -0.04 0.89 0.62 2ogaA1 GLY 196 H -0.03 0.24 -0.07 -0.55 8.43 8.02 2ogaA1 GLY 196 HA2 0.03 0.13 0.57 -0.51 4.01 4.23 2ogaA1 GLY 196 HA3 -0.03 0.20 0.07 -0.51 4.01 3.74 2ogaA1 CYS 197 H -0.14 0.30 0.02 -0.55 8.50 8.14 2ogaA1 CYS 197 HA -0.54 0.17 0.65 -0.75 4.58 4.10 2ogaA1 CYS 197 HB2 -0.25 -0.14 0.15 -0.04 2.97 2.68 2ogaA1 CYS 197 HB3 -0.29 0.06 -0.17 -0.04 2.97 2.53 2ogaA1 PHE 198 H -0.18 0.10 0.06 -0.55 8.34 7.77 2ogaA1 PHE 198 HA -0.08 0.28 1.02 -0.75 4.62 5.09 2ogaA1 PHE 198 HB2 -0.09 -0.04 0.12 -0.04 3.15 3.10 2ogaA1 PHE 198 HB3 -0.10 0.02 0.20 -0.04 3.06 3.14 2ogaA1 PHE 198 HD2 -0.10 -0.00 -0.02 -0.04 7.28 7.12 2ogaA1 PHE 198 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.23 2ogaA1 PHE 198 HZ 0.02 0.02 -0.07 -0.04 7.32 7.25 2ogaA1 GLY 199 H -0.05 0.32 -0.24 -0.55 8.43 7.91 2ogaA1 GLY 199 HA2 0.01 0.07 0.36 -0.51 4.01 3.94 2ogaA1 GLY 199 HA3 0.03 0.05 0.43 -0.51 4.01 4.01 2ogaA1 ASP 200 H 0.05 0.13 0.19 -0.55 8.40 8.21 2ogaA1 ASP 200 HA 0.11 0.04 0.72 -0.75 4.63 4.75 2ogaA1 ASP 200 HB2 0.07 -0.02 0.19 -0.04 2.71 2.91 2ogaA1 ASP 200 HB3 0.09 0.27 0.18 -0.04 2.70 3.20 2ogaA1 GLY 201 H 0.11 0.07 0.23 -0.55 8.43 8.29 2ogaA1 GLY 201 HA2 0.10 0.17 0.33 -0.51 4.01 4.11 2ogaA1 GLY 201 HA3 0.17 0.05 0.23 -0.51 4.01 3.95 2ogaA1 GLY 202 H 0.18 0.63 0.05 -0.55 8.43 8.74 2ogaA1 GLY 202 HA2 -0.67 0.03 0.22 -0.51 4.01 3.08 2ogaA1 GLY 202 HA3 -0.11 -0.02 0.03 -0.51 4.01 3.40 2ogaA1 ALA 203 H -0.08 0.51 0.22 -0.55 8.40 8.51 2ogaA1 ALA 203 HA 0.19 0.25 0.66 -0.75 4.34 4.68 2ogaA1 ALA 203 HB3 0.47 0.01 -0.26 -0.04 1.41 1.59 2ogaA1 VAL 204 H 0.19 0.49 0.27 -0.55 8.24 8.64 2ogaA1 VAL 204 HA 0.18 0.29 1.16 -0.75 4.13 5.00 2ogaA1 VAL 204 HB 0.09 -0.04 0.01 -0.04 2.12 2.14 2ogaA1 VAL 204 HG13 0.05 0.03 -0.20 -0.04 0.97 0.80 2ogaA1 VAL 204 HG23 0.04 -0.03 -0.12 -0.04 0.95 0.81 2ogaA1 VAL 205 H 0.21 0.65 0.32 -0.55 8.24 8.88 2ogaA1 VAL 205 HA 0.15 0.26 1.05 -0.75 4.13 4.84 2ogaA1 VAL 205 HB 0.06 0.14 0.06 -0.04 2.12 2.34 2ogaA1 VAL 205 HG13 0.07 -0.03 -0.19 -0.04 0.97 0.78 2ogaA1 VAL 205 HG23 0.27 0.02 -0.01 -0.04 0.95 1.18 2ogaA1 THR 206 H 0.12 0.53 0.27 -0.55 8.28 8.65 2ogaA1 THR 206 HA 0.06 0.56 0.68 -0.75 4.39 4.93 2ogaA1 THR 206 HB 0.03 0.10 -0.06 -0.04 4.32 4.35 2ogaA1 THR 206 HG23 0.01 -0.02 -0.23 -0.04 1.22 0.94 2ogaA1 GLY 207 H 0.06 0.35 0.17 -0.55 8.43 8.47 2ogaA1 GLY 207 HA2 0.15 -0.04 0.81 -0.51 4.01 4.42 2ogaA1 GLY 207 HA3 0.07 0.19 0.39 -0.51 4.01 4.15 2ogaA1 ASP 208 H 0.04 0.07 -0.24 -0.55 8.40 7.73 2ogaA1 ASP 208 HA 0.02 0.26 0.84 -0.75 4.63 5.00 2ogaA1 ASP 208 HB2 0.01 0.13 0.03 -0.04 2.71 2.84 2ogaA1 ASP 208 HB3 -0.02 -0.00 0.14 -0.04 2.70 2.77 2ogaA1 PRO 209 HA -0.57 0.10 0.30 -0.51 4.44 3.76 2ogaA1 PRO 209 HB2 -0.02 0.05 -0.06 -0.04 2.28 2.21 2ogaA1 PRO 209 HB3 0.07 0.08 0.07 -0.04 2.02 2.20 2ogaA1 PRO 209 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 2ogaA1 PRO 209 HG3 0.05 0.10 0.09 -0.04 2.03 2.23 2ogaA1 PRO 209 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 2ogaA1 PRO 209 HD3 0.07 0.37 0.29 -0.04 3.65 4.34 2ogaA1 GLU 210 H -0.05 0.15 -0.15 -0.55 8.60 8.01 2ogaA1 GLU 210 HA -0.04 0.10 0.44 -0.75 4.29 4.04 2ogaA1 GLU 210 HB2 -0.02 0.03 0.06 -0.04 2.09 2.12 2ogaA1 GLU 210 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.96 2ogaA1 GLU 210 HG2 -0.01 0.05 -0.05 -0.04 2.34 2.29 2ogaA1 GLU 210 HG3 -0.02 0.06 -0.33 -0.04 2.34 2.00 2ogaA1 LEU 211 H -0.06 0.05 -0.23 -0.55 8.37 7.58 2ogaA1 LEU 211 HA -0.05 0.16 0.37 -0.75 4.35 4.07 2ogaA1 LEU 211 HB2 -0.05 0.03 0.05 -0.04 1.64 1.63 2ogaA1 LEU 211 HB3 -0.06 0.00 0.07 -0.04 1.64 1.61 2ogaA1 LEU 211 HG -0.04 -0.05 -0.24 -0.04 1.64 1.27 2ogaA1 LEU 211 HD13 -0.06 0.04 -0.10 -0.04 0.93 0.77 2ogaA1 LEU 211 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 2ogaA1 ALA 212 H -0.17 0.69 -0.18 -0.55 8.40 8.19 2ogaA1 ALA 212 HA -0.06 -0.02 0.18 -0.75 4.34 3.68 2ogaA1 ALA 212 HB3 -0.34 0.02 -0.05 -0.04 1.41 1.01 2ogaA1 GLU 213 H -0.10 0.55 -0.24 -0.55 8.60 8.27 2ogaA1 GLU 213 HA -0.02 -0.01 0.44 -0.75 4.29 3.96 2ogaA1 GLU 213 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.08 2ogaA1 GLU 213 HB3 -0.03 0.07 0.14 -0.04 1.99 2.13 2ogaA1 GLU 213 HG2 -0.01 0.04 -0.30 -0.04 2.34 2.03 2ogaA1 GLU 213 HG3 -0.00 0.00 0.00 -0.04 2.34 2.30 2ogaA1 ARG 214 H -0.03 0.62 -0.13 -0.55 8.46 8.37 2ogaA1 ARG 214 HA -0.01 -0.01 0.34 -0.75 4.34 3.91 2ogaA1 ARG 214 HB2 -0.03 0.13 0.18 -0.04 1.90 2.14 2ogaA1 ARG 214 HB3 -0.01 -0.05 0.01 -0.04 1.80 1.70 2ogaA1 ARG 214 HG2 -0.01 -0.08 0.02 -0.04 1.67 1.56 2ogaA1 ARG 214 HG3 -0.02 0.30 0.08 -0.04 1.67 1.98 2ogaA1 ARG 214 HD2 -0.03 0.03 0.02 -0.04 3.22 3.21 2ogaA1 ARG 214 HD3 -0.02 0.01 0.04 -0.04 3.22 3.21 2ogaA1 LEU 215 H -0.02 0.64 -0.22 -0.55 8.37 8.23 2ogaA1 LEU 215 HA 0.00 -0.00 0.40 -0.75 4.35 3.99 2ogaA1 LEU 215 HB2 0.01 0.16 0.07 -0.04 1.64 1.84 2ogaA1 LEU 215 HB3 0.02 -0.10 -0.09 -0.04 1.64 1.44 2ogaA1 LEU 215 HG -0.02 0.13 -0.08 -0.04 1.64 1.64 2ogaA1 LEU 215 HD13 0.01 -0.03 -0.22 -0.04 0.93 0.65 2ogaA1 LEU 215 HD23 -0.00 -0.01 -0.24 -0.04 0.89 0.59 2ogaA1 ARG 216 H 0.01 0.57 -0.11 -0.55 8.46 8.37 2ogaA1 ARG 216 HA 0.03 -0.04 0.35 -0.75 4.34 3.93 2ogaA1 ARG 216 HB2 0.02 0.14 0.16 -0.04 1.90 2.17 2ogaA1 ARG 216 HB3 0.03 -0.01 0.01 -0.04 1.80 1.78 2ogaA1 ARG 216 HG2 0.04 -0.08 0.05 -0.04 1.67 1.64 2ogaA1 ARG 216 HG3 0.03 0.08 0.04 -0.04 1.67 1.78 2ogaA1 ARG 216 HD2 0.02 0.02 0.00 -0.04 3.22 3.23 2ogaA1 ARG 216 HD3 0.04 -0.05 0.01 -0.04 3.22 3.18 2ogaA1 MET 217 H 0.01 0.47 -0.37 -0.55 8.47 8.03 2ogaA1 MET 217 HA 0.03 0.29 0.50 -0.75 4.52 4.60 2ogaA1 MET 217 HB2 0.02 0.15 0.07 -0.04 2.15 2.35 2ogaA1 MET 217 HB3 0.03 -0.15 -0.24 -0.04 2.03 1.64 2ogaA1 MET 217 HG2 0.02 -0.04 -0.48 -0.04 2.63 2.09 2ogaA1 MET 217 HG3 0.01 0.12 -0.07 -0.04 2.56 2.58 2ogaA1 MET 217 HE3 0.02 -0.02 -0.17 -0.04 2.10 1.88 2ogaA1 LEU 218 H 0.01 0.78 0.02 -0.55 8.37 8.64 2ogaA1 LEU 218 HA 0.01 0.00 0.43 -0.75 4.35 4.04 2ogaA1 LEU 218 HB2 0.00 0.08 0.14 -0.04 1.64 1.82 2ogaA1 LEU 218 HB3 -0.01 -0.11 -0.03 -0.04 1.64 1.44 2ogaA1 LEU 218 HG 0.00 0.08 0.02 -0.04 1.64 1.71 2ogaA1 LEU 218 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2ogaA1 LEU 218 HD23 0.00 0.00 0.02 -0.04 0.89 0.87 2ogaA1 ARG 219 H 0.01 0.65 -0.24 -0.55 8.46 8.33 2ogaA1 ARG 219 HA -0.03 -0.05 0.46 -0.75 4.34 3.96 2ogaA1 ARG 219 HB2 0.01 0.13 0.11 -0.04 1.90 2.12 2ogaA1 ARG 219 HB3 0.02 -0.01 0.05 -0.04 1.80 1.82 2ogaA1 ARG 219 HG2 0.03 0.19 0.09 -0.04 1.67 1.93 2ogaA1 ARG 219 HG3 0.03 0.00 -0.37 -0.04 1.67 1.29 2ogaA1 ARG 219 HD2 0.05 -0.07 0.06 -0.04 3.22 3.21 2ogaA1 ARG 219 HD3 0.05 -0.02 -0.07 -0.04 3.22 3.15 2ogaA1 ASN 220 H 0.02 0.31 -0.59 -0.55 8.53 7.72 2ogaA1 ASN 220 HA 0.03 0.09 0.96 -0.75 4.76 5.08 2ogaA1 ASN 220 HB2 0.05 -0.07 -0.04 -0.04 2.88 2.78 2ogaA1 ASN 220 HB3 0.06 0.26 0.24 -0.04 2.79 3.31 2ogaA1 ASN 220 HD21 0.04 -0.11 -0.10 -0.04 7.03 6.82 2ogaA1 ASN 220 HD22 0.04 0.19 -0.06 -0.04 7.74 7.86 2ogaA1 TYR 221 H -0.18 0.79 -0.04 -0.55 8.29 8.32 2ogaA1 TYR 221 HA 0.08 -0.06 0.10 -0.75 4.56 3.93 2ogaA1 TYR 221 HB2 0.18 0.12 -0.38 -0.04 3.06 2.94 2ogaA1 TYR 221 HB3 0.29 -0.03 0.13 -0.04 2.98 3.32 2ogaA1 TYR 221 HD2 0.05 0.02 -0.15 -0.04 7.15 7.02 2ogaA1 TYR 221 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.76 2ogaA1 GLY 222 H 0.09 0.39 -0.12 -0.55 8.43 8.24 2ogaA1 GLY 222 HA2 0.07 -0.06 -0.08 -0.51 4.01 3.43 2ogaA1 GLY 222 HA3 0.12 0.35 0.19 -0.51 4.01 4.16 2ogaA1 SER 223 H 0.10 0.37 -0.18 -0.55 8.46 8.20 2ogaA1 SER 223 HA -0.01 0.22 1.05 -0.75 4.49 5.00 2ogaA1 SER 223 HB2 0.11 0.45 0.02 -0.04 3.95 4.49 2ogaA1 SER 223 HB3 -0.00 -0.13 -0.30 -0.04 3.93 3.46 2ogaA1 ARG 224 H -0.02 0.05 0.28 -0.55 8.46 8.21 2ogaA1 ARG 224 HA 0.00 0.20 0.75 -0.75 4.34 4.54 2ogaA1 ARG 224 HB2 0.00 -0.02 0.13 -0.04 1.90 1.97 2ogaA1 ARG 224 HB3 0.00 0.06 -0.06 -0.04 1.80 1.76 2ogaA1 ARG 224 HG2 -0.00 0.01 0.03 -0.04 1.67 1.66 2ogaA1 ARG 224 HG3 -0.01 -0.01 -0.06 -0.04 1.67 1.55 2ogaA1 ARG 224 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2ogaA1 ARG 224 HD3 0.00 0.02 -0.06 -0.04 3.22 3.15 2ogaA1 GLN 225 H -0.05 0.07 0.24 -0.55 8.47 8.19 2ogaA1 GLN 225 HA -0.05 0.14 0.79 -0.75 4.36 4.49 2ogaA1 GLN 225 HB2 -0.03 0.03 -0.08 -0.04 2.15 2.04 2ogaA1 GLN 225 HB3 -0.04 -0.02 0.09 -0.04 2.02 2.01 2ogaA1 GLN 225 HG2 -0.04 0.13 -0.17 -0.04 2.40 2.27 2ogaA1 GLN 225 HG3 -0.04 -0.02 0.05 -0.04 2.39 2.34 2ogaA1 GLN 225 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2ogaA1 GLN 225 HE22 -0.01 0.05 -0.08 -0.04 7.69 7.61 2ogaA1 LYS 226 H -0.11 0.15 0.09 -0.55 8.42 7.99 2ogaA1 LYS 226 HA -0.19 0.05 0.40 -0.75 4.32 3.82 2ogaA1 LYS 226 HB2 -0.22 0.02 0.09 -0.04 1.87 1.72 2ogaA1 LYS 226 HB3 -0.30 0.01 0.10 -0.04 1.79 1.56 2ogaA1 LYS 226 HG2 -1.66 0.02 -0.21 -0.04 1.46 -0.43 2ogaA1 LYS 226 HG3 -0.69 -0.04 0.02 -0.04 1.46 0.72 2ogaA1 LYS 226 HD2 -0.27 0.00 -0.00 -0.04 1.69 1.38 2ogaA1 LYS 226 HD3 -0.53 0.00 -0.03 -0.04 1.68 1.09 2ogaA1 LYS 226 HE2 -0.24 0.00 -0.02 -0.04 2.99 2.68 2ogaA1 LYS 226 HE3 -0.19 0.01 -0.02 -0.04 2.99 2.75 2ogaA1 TYR 227 H -0.15 0.15 0.15 -0.55 8.29 7.90 2ogaA1 TYR 227 HA -0.11 0.02 0.31 -0.75 4.56 4.03 2ogaA1 TYR 227 HB2 -0.03 0.17 0.12 -0.04 3.06 3.28 2ogaA1 TYR 227 HB3 0.02 -0.02 0.20 -0.04 2.98 3.14 2ogaA1 TYR 227 HD2 0.05 0.04 -0.01 -0.04 7.15 7.18 2ogaA1 TYR 227 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 2ogaA1 SER 228 H -0.24 0.40 -0.23 -0.55 8.46 7.84 2ogaA1 SER 228 HA -0.08 0.17 0.88 -0.75 4.49 4.71 2ogaA1 SER 228 HB2 -0.04 0.03 -0.13 -0.04 3.95 3.77 2ogaA1 SER 228 HB3 -0.07 -0.05 0.16 -0.04 3.93 3.93 2ogaA1 HIS 229 H -0.08 0.19 -0.10 -0.55 8.41 7.88 2ogaA1 HIS 229 HA 0.07 0.29 0.62 -0.75 4.63 4.86 2ogaA1 HIS 229 HB2 0.04 -0.06 0.15 -0.04 3.26 3.35 2ogaA1 HIS 229 HB3 0.07 0.12 0.06 -0.04 3.20 3.40 2ogaA1 HIS 229 HD2 0.04 0.06 -0.06 -0.04 6.97 6.96 2ogaA1 HIS 229 HE1 0.03 -0.05 -0.05 -0.04 7.75 7.64 2ogaA1 GLU 230 H 0.03 0.58 0.41 -0.55 8.60 9.08 2ogaA1 GLU 230 HA 0.04 -0.02 0.40 -0.75 4.29 3.96 2ogaA1 GLU 230 HB2 0.03 0.12 0.16 -0.04 2.09 2.36 2ogaA1 GLU 230 HB3 0.02 -0.06 -0.00 -0.04 1.99 1.91 2ogaA1 GLU 230 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 2ogaA1 GLU 230 HG3 0.00 0.04 -0.00 -0.04 2.34 2.34 2ogaA1 THR 231 H 0.09 0.40 0.04 -0.55 8.28 8.25 2ogaA1 THR 231 HA 0.05 0.13 0.70 -0.75 4.39 4.52 2ogaA1 THR 231 HB 0.03 -0.00 0.09 -0.04 4.32 4.39 2ogaA1 THR 231 HG23 0.03 -0.01 -0.26 -0.04 1.22 0.94 2ogaA1 LYS 232 H 0.04 0.11 0.11 -0.55 8.42 8.12 2ogaA1 LYS 232 HA 0.07 0.08 0.46 -0.75 4.32 4.16 2ogaA1 LYS 232 HB2 0.02 0.00 0.10 -0.04 1.87 1.95 2ogaA1 LYS 232 HB3 0.03 0.04 0.02 -0.04 1.79 1.84 2ogaA1 LYS 232 HG2 0.03 0.01 0.01 -0.04 1.46 1.48 2ogaA1 LYS 232 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 2ogaA1 LYS 232 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 2ogaA1 LYS 232 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 2ogaA1 LYS 232 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2ogaA1 LYS 232 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2ogaA1 GLY 233 H 0.08 0.23 0.13 -0.55 8.43 8.32 2ogaA1 GLY 233 HA2 0.00 0.15 0.59 -0.51 4.01 4.25 2ogaA1 GLY 233 HA3 0.04 -0.10 0.28 -0.51 4.01 3.72 2ogaA1 THR 234 H -0.11 0.74 0.28 -0.55 8.28 8.64 2ogaA1 THR 234 HA -0.28 0.17 0.75 -0.75 4.39 4.27 2ogaA1 THR 234 HB -0.07 0.08 -0.15 -0.04 4.32 4.13 2ogaA1 THR 234 HG23 -0.07 0.02 -0.15 -0.04 1.22 0.98 2ogaA1 ASN 235 H -0.22 0.20 0.09 -0.55 8.53 8.05 2ogaA1 ASN 235 HA -0.24 0.34 0.91 -0.75 4.76 5.01 2ogaA1 ASN 235 HB2 -0.34 0.04 -0.02 -0.04 2.88 2.52 2ogaA1 ASN 235 HB3 -0.10 -0.02 0.19 -0.04 2.79 2.82 2ogaA1 ASN 235 HD21 0.10 -0.03 -0.01 -0.04 7.03 7.04 2ogaA1 ASN 235 HD22 0.14 0.02 0.00 -0.04 7.74 7.86 2ogaA1 SER 236 H -0.05 0.78 0.10 -0.55 8.46 8.74 2ogaA1 SER 236 HA -0.00 0.11 0.74 -0.75 4.49 4.59 2ogaA1 SER 236 HB2 -0.02 0.11 -0.09 -0.04 3.95 3.90 2ogaA1 SER 236 HB3 -0.01 0.10 0.13 -0.04 3.93 4.11 2ogaA1 ARG 237 H 0.03 0.18 0.01 -0.55 8.46 8.13 2ogaA1 ARG 237 HA 0.05 0.36 0.92 -0.75 4.34 4.93 2ogaA1 ARG 237 HB2 0.05 -0.06 -0.12 -0.04 1.90 1.73 2ogaA1 ARG 237 HB3 0.05 0.01 0.04 -0.04 1.80 1.86 2ogaA1 ARG 237 HG2 0.04 0.19 -0.24 -0.04 1.67 1.62 2ogaA1 ARG 237 HG3 0.03 -0.17 -0.14 -0.04 1.67 1.34 2ogaA1 ARG 237 HD2 0.06 -0.06 -0.06 -0.04 3.22 3.12 2ogaA1 ARG 237 HD3 0.07 0.13 -0.02 -0.04 3.22 3.35 2ogaA1 LEU 238 H 0.07 0.27 -0.08 -0.55 8.37 8.09 2ogaA1 LEU 238 HA 0.06 0.15 0.74 -0.75 4.35 4.54 2ogaA1 LEU 238 HB2 0.13 0.24 0.04 -0.04 1.64 2.01 2ogaA1 LEU 238 HB3 0.10 -0.05 0.07 -0.04 1.64 1.72 2ogaA1 LEU 238 HG -0.03 0.04 -0.24 -0.04 1.64 1.36 2ogaA1 LEU 238 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.88 2ogaA1 LEU 238 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 2ogaA1 ASP 239 H 0.03 0.22 0.12 -0.55 8.40 8.22 2ogaA1 ASP 239 HA 0.05 0.13 0.45 -0.75 4.63 4.51 2ogaA1 ASP 239 HB2 0.02 -0.15 0.11 -0.04 2.71 2.64 2ogaA1 ASP 239 HB3 0.04 0.01 0.16 -0.04 2.70 2.87 2ogaA1 GLU 240 H 0.07 0.66 0.30 -0.55 8.60 9.08 2ogaA1 GLU 240 HA 0.02 -0.03 0.36 -0.75 4.29 3.89 2ogaA1 GLU 240 HB2 0.11 0.10 0.20 -0.04 2.09 2.46 2ogaA1 GLU 240 HB3 0.04 0.07 -0.01 -0.04 1.99 2.06 2ogaA1 GLU 240 HG2 0.04 -0.07 -0.41 -0.04 2.34 1.86 2ogaA1 GLU 240 HG3 -0.01 0.20 -0.46 -0.04 2.34 2.03 2ogaA1 MET 241 H 0.07 0.15 -0.08 -0.55 8.47 8.06 2ogaA1 MET 241 HA 0.04 0.13 0.41 -0.75 4.52 4.35 2ogaA1 MET 241 HB2 0.06 0.06 0.10 -0.04 2.15 2.33 2ogaA1 MET 241 HB3 0.03 -0.04 0.05 -0.04 2.03 2.03 2ogaA1 MET 241 HG2 0.03 -0.01 -0.14 -0.04 2.63 2.47 2ogaA1 MET 241 HG3 0.03 0.02 0.07 -0.04 2.56 2.64 2ogaA1 MET 241 HE3 -0.02 0.01 0.00 -0.04 2.10 2.06 2ogaA1 GLN 242 H -0.01 0.07 -0.32 -0.55 8.47 7.66 2ogaA1 GLN 242 HA -0.06 0.04 0.41 -0.75 4.36 4.00 2ogaA1 GLN 242 HB2 -0.06 0.07 0.01 -0.04 2.15 2.13 2ogaA1 GLN 242 HB3 -0.11 0.03 -0.09 -0.04 2.02 1.81 2ogaA1 GLN 242 HG2 0.01 -0.06 -0.01 -0.04 2.40 2.29 2ogaA1 GLN 242 HG3 -0.00 0.14 -0.08 -0.04 2.39 2.40 2ogaA1 GLN 242 HE21 0.10 0.12 -0.15 -0.04 6.97 7.00 2ogaA1 GLN 242 HE22 0.03 0.01 -0.10 -0.04 7.69 7.60 2ogaA1 ALA 243 H -0.10 0.64 -0.20 -0.55 8.40 8.19 2ogaA1 ALA 243 HA -0.54 0.03 0.33 -0.75 4.34 3.40 2ogaA1 ALA 243 HB3 -0.07 0.01 -0.12 -0.04 1.41 1.19 2ogaA1 ALA 244 H -0.06 0.57 -0.28 -0.55 8.40 8.08 2ogaA1 ALA 244 HA -0.03 0.01 0.35 -0.75 4.34 3.91 2ogaA1 ALA 244 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2ogaA1 VAL 245 H -0.08 0.33 -0.24 -0.55 8.24 7.70 2ogaA1 VAL 245 HA -0.03 0.02 0.45 -0.75 4.13 3.82 2ogaA1 VAL 245 HB -0.14 0.12 0.20 -0.04 2.12 2.26 2ogaA1 VAL 245 HG13 -0.25 -0.00 -0.06 -0.04 0.97 0.62 2ogaA1 VAL 245 HG23 0.15 0.03 0.05 -0.04 0.95 1.14 2ogaA1 LEU 246 H -0.35 0.53 -0.14 -0.55 8.37 7.86 2ogaA1 LEU 246 HA -0.37 0.05 0.31 -0.75 4.35 3.58 2ogaA1 LEU 246 HB2 -1.20 0.06 0.05 -0.04 1.64 0.51 2ogaA1 LEU 246 HB3 -1.39 -0.03 -0.09 -0.04 1.64 0.09 2ogaA1 LEU 246 HG -0.49 0.02 -0.08 -0.04 1.64 1.05 2ogaA1 LEU 246 HD13 -0.80 -0.04 -0.30 -0.04 0.93 -0.26 2ogaA1 LEU 246 HD23 -0.57 0.00 -0.35 -0.04 0.89 -0.07 2ogaA1 ARG 247 H -0.16 0.45 -0.40 -0.55 8.46 7.79 2ogaA1 ARG 247 HA 0.13 0.01 0.40 -0.75 4.34 4.12 2ogaA1 ARG 247 HB2 -0.01 0.17 0.12 -0.04 1.90 2.14 2ogaA1 ARG 247 HB3 0.04 -0.04 0.02 -0.04 1.80 1.77 2ogaA1 ARG 247 HG2 0.23 -0.09 -0.03 -0.04 1.67 1.74 2ogaA1 ARG 247 HG3 -0.00 0.43 0.09 -0.04 1.67 2.16 2ogaA1 ARG 247 HD2 0.07 0.03 -0.02 -0.04 3.22 3.26 2ogaA1 ARG 247 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 2ogaA1 ILE 248 H -0.07 0.36 -0.23 -0.55 8.25 7.76 2ogaA1 ILE 248 HA -0.00 0.03 0.43 -0.75 4.18 3.88 2ogaA1 ILE 248 HB -0.06 0.21 0.23 -0.04 1.89 2.22 2ogaA1 ILE 248 HG12 0.01 -0.04 -0.00 -0.04 1.49 1.41 2ogaA1 ILE 248 HG13 -0.01 0.02 0.03 -0.04 1.21 1.20 2ogaA1 ILE 248 HG23 -0.09 -0.02 -0.14 -0.04 0.93 0.64 2ogaA1 ILE 248 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.70 2ogaA1 ARG 249 H -0.16 0.56 0.04 -0.55 8.46 8.34 2ogaA1 ARG 249 HA -0.42 0.02 0.34 -0.75 4.34 3.53 2ogaA1 ARG 249 HB2 -0.24 -0.01 0.07 -0.04 1.90 1.68 2ogaA1 ARG 249 HB3 -0.23 -0.01 0.02 -0.04 1.80 1.53 2ogaA1 ARG 249 HG2 -0.17 -0.02 0.03 -0.04 1.67 1.48 2ogaA1 ARG 249 HG3 -0.22 0.08 -0.05 -0.04 1.67 1.44 2ogaA1 ARG 249 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 2ogaA1 ARG 249 HD3 -0.21 -0.02 -0.02 -0.04 3.22 2.93 2ogaA1 LEU 250 H -0.13 0.77 -0.36 -0.55 8.37 8.10 2ogaA1 LEU 250 HA -0.22 -0.04 0.40 -0.75 4.35 3.73 2ogaA1 LEU 250 HB2 0.03 0.01 0.05 -0.04 1.64 1.69 2ogaA1 LEU 250 HB3 -0.03 0.14 0.11 -0.04 1.64 1.82 2ogaA1 LEU 250 HG -0.21 0.01 -0.21 -0.04 1.64 1.18 2ogaA1 LEU 250 HD13 -0.53 -0.02 0.00 -0.04 0.93 0.33 2ogaA1 LEU 250 HD23 -0.06 -0.00 -0.20 -0.04 0.89 0.59 2ogaA1 ALA 251 H -0.08 0.47 -0.19 -0.55 8.40 8.06 2ogaA1 ALA 251 HA -0.14 0.02 0.45 -0.75 4.34 3.92 2ogaA1 ALA 251 HB3 -0.10 0.00 0.14 -0.04 1.41 1.42 2ogaA1 HIS 252 H -0.17 0.45 -0.52 -0.55 8.41 7.62 2ogaA1 HIS 252 HA -0.26 0.13 0.95 -0.75 4.63 4.69 2ogaA1 HIS 252 HB2 -1.21 0.11 0.05 -0.04 3.26 2.17 2ogaA1 HIS 252 HB3 -1.07 -0.09 0.16 -0.04 3.20 2.16 2ogaA1 HIS 252 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.89 2ogaA1 HIS 252 HE1 -0.07 -0.05 -0.04 -0.04 7.75 7.54 2ogaA1 LEU 253 H -0.23 0.50 -0.08 -0.55 8.37 8.02 2ogaA1 LEU 253 HA -0.07 0.08 0.44 -0.75 4.35 4.05 2ogaA1 LEU 253 HB2 -0.19 0.06 0.12 -0.04 1.64 1.58 2ogaA1 LEU 253 HB3 -0.21 0.02 0.09 -0.04 1.64 1.50 2ogaA1 LEU 253 HG 0.17 0.02 -0.24 -0.04 1.64 1.54 2ogaA1 LEU 253 HD13 0.12 -0.03 -0.08 -0.04 0.93 0.90 2ogaA1 LEU 253 HD23 0.05 -0.02 -0.17 -0.04 0.89 0.71 2ogaA1 ASP 254 H 0.02 0.22 -0.08 -0.55 8.40 8.02 2ogaA1 ASP 254 HA 0.16 0.11 0.41 -0.75 4.63 4.56 2ogaA1 ASP 254 HB2 0.08 0.01 0.09 -0.04 2.71 2.85 2ogaA1 ASP 254 HB3 0.09 0.02 -0.01 -0.04 2.70 2.75 2ogaA1 SER 255 H 0.02 0.11 -0.32 -0.55 8.46 7.73 2ogaA1 SER 255 HA 0.11 0.04 0.42 -0.75 4.49 4.30 2ogaA1 SER 255 HB2 0.09 -0.02 0.09 -0.04 3.95 4.07 2ogaA1 SER 255 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 2ogaA1 TRP 256 H 0.21 0.70 -0.01 -0.55 7.97 8.32 2ogaA1 TRP 256 HA -0.02 -0.00 0.51 -0.75 4.62 4.36 2ogaA1 TRP 256 HB2 0.04 0.09 0.18 -0.04 3.23 3.50 2ogaA1 TRP 256 HB3 -0.01 -0.06 0.09 -0.04 3.23 3.21 2ogaA1 TRP 256 HD1 0.02 -0.12 -0.13 -0.04 7.22 6.95 2ogaA1 TRP 256 HE1 0.08 -0.04 0.00 -0.04 10.20 10.21 2ogaA1 TRP 256 HE3 0.03 0.09 0.02 -0.04 7.59 7.70 2ogaA1 TRP 256 HZ2 0.04 -0.03 -0.04 -0.04 7.44 7.37 2ogaA1 TRP 256 HZ3 0.07 -0.02 -0.01 -0.04 7.13 7.12 2ogaA1 TRP 256 HH2 0.07 0.13 0.04 -0.04 7.19 7.39 2ogaA1 ASN 257 H 0.24 0.91 -0.01 -0.55 8.53 9.12 2ogaA1 ASN 257 HA 0.21 0.05 0.44 -0.75 4.76 4.71 2ogaA1 ASN 257 HB2 0.19 0.07 0.14 -0.04 2.88 3.23 2ogaA1 ASN 257 HB3 0.19 -0.03 -0.02 -0.04 2.79 2.89 2ogaA1 ASN 257 HD21 0.27 0.17 -0.02 -0.04 7.03 7.41 2ogaA1 ASN 257 HD22 0.23 -0.06 -0.08 -0.04 7.74 7.79 2ogaA1 GLY 258 H 0.16 0.54 -0.29 -0.55 8.43 8.29 2ogaA1 GLY 258 HA2 0.11 -0.01 0.40 -0.51 4.01 4.00 2ogaA1 GLY 258 HA3 0.10 0.07 0.33 -0.51 4.01 4.00 2ogaA1 ARG 259 H 0.10 0.43 -0.22 -0.55 8.46 8.22 2ogaA1 ARG 259 HA -0.01 -0.02 0.43 -0.75 4.34 3.99 2ogaA1 ARG 259 HB2 -0.08 0.09 0.18 -0.04 1.90 2.04 2ogaA1 ARG 259 HB3 -0.10 -0.05 0.10 -0.04 1.80 1.71 2ogaA1 ARG 259 HG2 0.00 -0.09 0.06 -0.04 1.67 1.60 2ogaA1 ARG 259 HG3 0.08 0.29 0.16 -0.04 1.67 2.17 2ogaA1 ARG 259 HD2 -0.33 -0.00 0.18 -0.04 3.22 3.03 2ogaA1 ARG 259 HD3 -0.18 -0.00 0.08 -0.04 3.22 3.07 2ogaA1 ARG 260 H 0.07 0.46 -0.20 -0.55 8.46 8.24 2ogaA1 ARG 260 HA -0.02 -0.06 0.36 -0.75 4.34 3.86 2ogaA1 ARG 260 HB2 0.20 0.24 0.13 -0.04 1.90 2.43 2ogaA1 ARG 260 HB3 0.22 0.03 -0.05 -0.04 1.80 1.96 2ogaA1 ARG 260 HG2 0.05 -0.17 -0.05 -0.04 1.67 1.47 2ogaA1 ARG 260 HG3 0.07 0.05 -0.01 -0.04 1.67 1.74 2ogaA1 ARG 260 HD2 0.21 0.01 0.02 -0.04 3.22 3.42 2ogaA1 ARG 260 HD3 0.22 0.33 -0.04 -0.04 3.22 3.69 2ogaA1 SER 261 H 0.12 0.57 -0.25 -0.55 8.46 8.36 2ogaA1 SER 261 HA -0.00 -0.02 0.34 -0.75 4.49 4.05 2ogaA1 SER 261 HB2 0.11 0.04 0.06 -0.04 3.95 4.12 2ogaA1 SER 261 HB3 0.23 -0.08 0.07 -0.04 3.93 4.11 2ogaA1 ALA 262 H -0.03 0.48 -0.24 -0.55 8.40 8.06 2ogaA1 ALA 262 HA -0.07 0.00 0.50 -0.75 4.34 4.02 2ogaA1 ALA 262 HB3 -0.07 0.02 0.12 -0.04 1.41 1.44 2ogaA1 LEU 263 H -0.17 0.58 -0.02 -0.55 8.37 8.22 2ogaA1 LEU 263 HA -0.38 -0.04 0.42 -0.75 4.35 3.60 2ogaA1 LEU 263 HB2 -0.22 0.15 0.18 -0.04 1.64 1.70 2ogaA1 LEU 263 HB3 -0.43 -0.01 0.07 -0.04 1.64 1.22 2ogaA1 LEU 263 HG -0.19 0.02 0.08 -0.04 1.64 1.50 2ogaA1 LEU 263 HD13 -0.14 -0.01 0.03 -0.04 0.93 0.77 2ogaA1 LEU 263 HD23 -0.25 -0.00 -0.09 -0.04 0.89 0.51 2ogaA1 ALA 264 H -0.38 0.57 -0.23 -0.55 8.40 7.81 2ogaA1 ALA 264 HA -0.63 0.02 0.41 -0.75 4.34 3.38 2ogaA1 ALA 264 HB3 -1.45 0.03 0.03 -0.04 1.41 -0.02 2ogaA1 ALA 265 H -0.23 0.52 -0.14 -0.55 8.40 8.01 2ogaA1 ALA 265 HA -0.06 -0.00 0.36 -0.75 4.34 3.89 2ogaA1 ALA 265 HB3 -0.05 0.02 0.13 -0.04 1.41 1.46 2ogaA1 GLU 266 H -0.24 0.55 -0.20 -0.55 8.60 8.16 2ogaA1 GLU 266 HA -0.14 -0.02 0.40 -0.75 4.29 3.77 2ogaA1 GLU 266 HB2 -0.42 0.16 0.18 -0.04 2.09 1.97 2ogaA1 GLU 266 HB3 -0.30 -0.04 -0.01 -0.04 1.99 1.59 2ogaA1 GLU 266 HG2 -0.14 -0.06 0.03 -0.04 2.34 2.13 2ogaA1 GLU 266 HG3 -0.16 0.09 0.06 -0.04 2.34 2.28 2ogaA1 TYR 267 H -0.48 0.59 -0.11 -0.55 8.29 7.75 2ogaA1 TYR 267 HA -0.21 -0.00 0.31 -0.75 4.56 3.91 2ogaA1 TYR 267 HB2 -0.99 0.13 0.18 -0.04 3.06 2.34 2ogaA1 TYR 267 HB3 -0.58 -0.03 -0.10 -0.04 2.98 2.23 2ogaA1 TYR 267 HD2 -0.89 -0.04 -0.06 -0.04 7.15 6.11 2ogaA1 TYR 267 HE2 -0.28 0.03 -0.01 -0.04 6.85 6.54 2ogaA1 LEU 268 H -0.02 0.66 -0.11 -0.55 8.37 8.35 2ogaA1 LEU 268 HA 0.19 0.02 0.32 -0.75 4.35 4.12 2ogaA1 LEU 268 HB2 0.06 0.07 0.12 -0.04 1.64 1.85 2ogaA1 LEU 268 HB3 0.12 -0.07 -0.01 -0.04 1.64 1.64 2ogaA1 LEU 268 HG 0.30 0.04 0.04 -0.04 1.64 1.97 2ogaA1 LEU 268 HD13 0.16 -0.04 -0.14 -0.04 0.93 0.88 2ogaA1 LEU 268 HD23 0.26 -0.00 0.00 -0.04 0.89 1.10 2ogaA1 SER 269 H -0.00 0.60 -0.17 -0.55 8.46 8.35 2ogaA1 SER 269 HA 0.03 0.01 0.61 -0.75 4.49 4.39 2ogaA1 SER 269 HB2 0.01 -0.10 0.09 -0.04 3.95 3.91 2ogaA1 SER 269 HB3 -0.01 0.17 0.15 -0.04 3.93 4.20 2ogaA1 GLY 270 H -0.01 0.90 0.07 -0.55 8.43 8.85 2ogaA1 GLY 270 HA2 0.01 -0.04 0.39 -0.51 4.01 3.87 2ogaA1 GLY 270 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 2ogaA1 LEU 271 H 0.08 0.33 -0.53 -0.55 8.37 7.70 2ogaA1 LEU 271 HA 0.07 0.24 1.11 -0.75 4.35 5.02 2ogaA1 LEU 271 HB2 0.14 0.04 -0.05 -0.04 1.64 1.72 2ogaA1 LEU 271 HB3 0.11 -0.10 0.07 -0.04 1.64 1.67 2ogaA1 LEU 271 HG 0.12 -0.00 -0.25 -0.04 1.64 1.47 2ogaA1 LEU 271 HD13 0.09 -0.04 -0.12 -0.04 0.93 0.82 2ogaA1 LEU 271 HD23 0.09 0.06 -0.07 -0.04 0.89 0.92 2ogaA1 ALA 272 H 0.06 0.28 -0.30 -0.55 8.40 7.89 2ogaA1 ALA 272 HA 0.06 -0.01 0.51 -0.75 4.34 4.15 2ogaA1 ALA 272 HB3 0.05 0.03 0.17 -0.04 1.41 1.62 2ogaA1 GLY 273 H 0.05 0.06 0.19 -0.55 8.43 8.18 2ogaA1 GLY 273 HA2 0.03 -0.04 0.31 -0.51 4.01 3.80 2ogaA1 GLY 273 HA3 0.03 -0.01 0.34 -0.51 4.01 3.86 2ogaA1 LEU 274 H 0.05 0.20 -0.14 -0.55 8.37 7.94 2ogaA1 LEU 274 HA 0.04 0.20 0.84 -0.75 4.35 4.68 2ogaA1 LEU 274 HB2 0.08 0.06 0.10 -0.04 1.64 1.83 2ogaA1 LEU 274 HB3 0.09 -0.10 -0.05 -0.04 1.64 1.54 2ogaA1 LEU 274 HG 0.06 0.21 -0.30 -0.04 1.64 1.56 2ogaA1 LEU 274 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.91 2ogaA1 LEU 274 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 2ogaA1 PRO 275 HA 0.01 0.00 0.33 -0.51 4.44 4.27 2ogaA1 PRO 275 HB2 -0.02 -0.12 0.19 -0.04 2.28 2.29 2ogaA1 PRO 275 HB3 -0.02 -0.00 0.14 -0.04 2.02 2.09 2ogaA1 PRO 275 HG2 -0.03 0.24 0.13 -0.04 2.03 2.33 2ogaA1 PRO 275 HG3 -0.03 0.07 0.12 -0.04 2.03 2.15 2ogaA1 PRO 275 HD2 0.04 0.11 0.01 -0.04 3.68 3.80 2ogaA1 PRO 275 HD3 0.02 0.25 0.26 -0.04 3.65 4.14 2ogaA1 GLY 276 H 0.04 0.17 -0.01 -0.55 8.43 8.09 2ogaA1 GLY 276 HA2 0.04 0.15 0.80 -0.51 4.01 4.48 2ogaA1 GLY 276 HA3 0.07 -0.05 0.41 -0.51 4.01 3.93 2ogaA1 ILE 277 H 0.07 0.67 -0.41 -0.55 8.25 8.03 2ogaA1 ILE 277 HA 0.09 0.21 1.05 -0.75 4.18 4.78 2ogaA1 ILE 277 HB 0.09 0.07 0.08 -0.04 1.89 2.08 2ogaA1 ILE 277 HG12 0.17 -0.24 -0.58 -0.04 1.49 0.80 2ogaA1 ILE 277 HG13 0.16 0.03 -0.15 -0.04 1.21 1.21 2ogaA1 ILE 277 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.79 2ogaA1 ILE 277 HD13 0.29 0.01 -0.14 -0.04 0.88 1.00 2ogaA1 GLY 278 H 0.02 0.68 0.28 -0.55 8.43 8.86 2ogaA1 GLY 278 HA2 0.01 0.07 0.72 -0.51 4.01 4.30 2ogaA1 GLY 278 HA3 -0.02 -0.02 0.35 -0.51 4.01 3.82 2ogaA1 LEU 279 H 0.03 0.14 0.18 -0.55 8.37 8.17 2ogaA1 LEU 279 HA -0.00 0.17 0.70 -0.75 4.35 4.46 2ogaA1 LEU 279 HB2 0.09 -0.07 0.06 -0.04 1.64 1.67 2ogaA1 LEU 279 HB3 0.13 0.06 0.02 -0.04 1.64 1.80 2ogaA1 LEU 279 HG 0.08 0.03 -0.14 -0.04 1.64 1.57 2ogaA1 LEU 279 HD13 0.11 0.01 -0.16 -0.04 0.93 0.85 2ogaA1 LEU 279 HD23 0.19 0.00 -0.16 -0.04 0.89 0.88 2ogaA1 PRO 280 HA -0.02 0.02 0.47 -0.51 4.44 4.41 2ogaA1 PRO 280 HB2 0.27 -0.01 -0.03 -0.04 2.28 2.47 2ogaA1 PRO 280 HB3 -0.04 -0.00 0.19 -0.04 2.02 2.13 2ogaA1 PRO 280 HG2 -0.10 -0.02 0.07 -0.04 2.03 1.94 2ogaA1 PRO 280 HG3 -0.88 -0.07 0.12 -0.04 2.03 1.14 2ogaA1 PRO 280 HD2 -0.03 0.04 0.14 -0.04 3.68 3.79 2ogaA1 PRO 280 HD3 -0.34 0.25 0.18 -0.04 3.65 3.70 2ogaA1 VAL 281 H -0.01 0.17 0.26 -0.55 8.24 8.11 2ogaA1 VAL 281 HA 0.14 0.20 0.88 -0.75 4.13 4.60 2ogaA1 VAL 281 HB 0.13 -0.00 0.07 -0.04 2.12 2.27 2ogaA1 VAL 281 HG13 0.09 -0.03 -0.18 -0.04 0.97 0.81 2ogaA1 VAL 281 HG23 0.06 0.02 0.01 -0.04 0.95 1.00 2ogaA1 THR 282 H 0.18 0.21 0.09 -0.55 8.28 8.20 2ogaA1 THR 282 HA 0.28 0.13 0.91 -0.75 4.39 4.96 2ogaA1 THR 282 HB 0.24 -0.03 0.17 -0.04 4.32 4.66 2ogaA1 THR 282 HG23 0.17 0.01 -0.12 -0.04 1.22 1.24 2ogaA1 ALA 283 H 0.26 0.14 0.04 -0.55 8.40 8.29 2ogaA1 ALA 283 HA -0.06 0.04 0.34 -0.75 4.34 3.90 2ogaA1 ALA 283 HB3 -0.32 0.00 0.05 -0.04 1.41 1.09 2ogaA1 PRO 284 HA 0.00 0.11 0.56 -0.51 4.44 4.60 2ogaA1 PRO 284 HB2 -0.03 0.01 -0.01 -0.04 2.28 2.21 2ogaA1 PRO 284 HB3 -0.01 0.06 0.15 -0.04 2.02 2.18 2ogaA1 PRO 284 HG2 -0.04 -0.01 0.08 -0.04 2.03 2.03 2ogaA1 PRO 284 HG3 -0.02 0.05 0.10 -0.04 2.03 2.11 2ogaA1 PRO 284 HD2 -0.09 0.03 0.21 -0.04 3.68 3.79 2ogaA1 PRO 284 HD3 -0.04 0.16 0.21 -0.04 3.65 3.94 2ogaA1 ASP 285 H -0.04 0.19 0.22 -0.55 8.40 8.22 2ogaA1 ASP 285 HA -0.11 0.02 0.36 -0.75 4.63 4.15 2ogaA1 ASP 285 HB2 -0.26 0.23 0.25 -0.04 2.71 2.89 2ogaA1 ASP 285 HB3 -0.34 -0.13 0.27 -0.04 2.70 2.46 2ogaA1 THR 286 H -0.02 0.28 -0.11 -0.55 8.28 7.88 2ogaA1 THR 286 HA -0.03 0.16 1.07 -0.75 4.39 4.83 2ogaA1 THR 286 HB 0.07 0.00 0.08 -0.04 4.32 4.43 2ogaA1 THR 286 HG23 0.13 0.02 -0.24 -0.04 1.22 1.10 2ogaA1 ASP 287 H -0.00 0.72 0.22 -0.55 8.40 8.79 2ogaA1 ASP 287 HA 0.03 0.18 0.80 -0.75 4.63 4.89 2ogaA1 ASP 287 HB2 0.00 -0.15 0.21 -0.04 2.71 2.73 2ogaA1 ASP 287 HB3 0.03 0.10 0.11 -0.04 2.70 2.90 2ogaA1 PRO 288 HA -0.27 0.22 0.69 -0.51 4.44 4.56 2ogaA1 PRO 288 HB2 -1.55 -0.07 -0.08 -0.04 2.28 0.54 2ogaA1 PRO 288 HB3 -1.34 0.00 0.04 -0.04 2.02 0.68 2ogaA1 PRO 288 HG2 -0.15 0.05 0.01 -0.04 2.03 1.90 2ogaA1 PRO 288 HG3 -0.22 0.02 0.01 -0.04 2.03 1.79 2ogaA1 PRO 288 HD2 0.05 0.12 0.16 -0.04 3.68 3.97 2ogaA1 PRO 288 HD3 -0.01 0.15 -0.35 -0.04 3.65 3.40 2ogaA1 VAL 289 H -0.21 0.46 0.34 -0.55 8.24 8.29 2ogaA1 VAL 289 HA 0.14 0.32 1.04 -0.75 4.13 4.88 2ogaA1 VAL 289 HB 0.20 0.01 0.09 -0.04 2.12 2.38 2ogaA1 VAL 289 HG13 0.12 0.04 -0.32 -0.04 0.97 0.77 2ogaA1 VAL 289 HG23 0.18 0.00 -0.14 -0.04 0.95 0.95 2ogaA1 TRP 290 H -0.55 0.04 -0.06 -0.55 7.97 6.86 2ogaA1 TRP 290 HA 0.13 0.20 0.40 -0.75 4.62 4.59 2ogaA1 TRP 290 HB2 0.11 0.05 -0.28 -0.04 3.23 3.07 2ogaA1 TRP 290 HB3 0.19 -0.00 -0.08 -0.04 3.23 3.30 2ogaA1 TRP 290 HD1 0.08 0.06 -0.36 -0.04 7.22 6.96 2ogaA1 TRP 290 HE1 0.10 0.02 -0.07 -0.04 10.20 10.20 2ogaA1 TRP 290 HE3 0.28 0.13 -0.01 -0.04 7.59 7.95 2ogaA1 TRP 290 HZ2 0.25 -0.01 -0.09 -0.04 7.44 7.55 2ogaA1 TRP 290 HZ3 -0.06 -0.03 0.04 -0.04 7.13 7.04 2ogaA1 TRP 290 HH2 0.24 0.10 -0.15 -0.04 7.19 7.33 2ogaA1 HIS 291 H 0.28 0.21 -0.18 -0.55 8.41 8.17 2ogaA1 HIS 291 HA 0.19 0.07 0.34 -0.75 4.63 4.47 2ogaA1 HIS 291 HB2 0.18 0.16 0.02 -0.04 3.26 3.59 2ogaA1 HIS 291 HB3 0.18 -0.21 -0.14 -0.04 3.20 2.99 2ogaA1 HIS 291 HD2 0.11 -0.10 -0.13 -0.04 6.97 6.81 2ogaA1 HIS 291 HE1 0.16 0.26 0.00 -0.04 7.75 8.13 2ogaA1 LEU 292 H 0.28 0.33 -0.09 -0.55 8.37 8.35 2ogaA1 LEU 292 HA -0.01 0.26 0.74 -0.75 4.35 4.58 2ogaA1 LEU 292 HB2 0.09 -0.13 -0.00 -0.04 1.64 1.56 2ogaA1 LEU 292 HB3 -0.08 0.05 -0.13 -0.04 1.64 1.44 2ogaA1 LEU 292 HG -0.39 0.04 -0.53 -0.04 1.64 0.72 2ogaA1 LEU 292 HD13 -0.05 -0.05 -0.09 -0.04 0.93 0.70 2ogaA1 LEU 292 HD23 -0.09 0.03 -0.05 -0.04 0.89 0.73 2ogaA1 PHE 293 H 0.18 0.30 0.07 -0.55 8.34 8.35 2ogaA1 PHE 293 HA 0.34 0.12 0.83 -0.75 4.62 5.16 2ogaA1 PHE 293 HB2 0.05 0.02 -0.02 -0.04 3.15 3.15 2ogaA1 PHE 293 HB3 -0.11 0.10 0.14 -0.04 3.06 3.14 2ogaA1 PHE 293 HD2 -0.39 -0.05 -0.09 -0.04 7.28 6.70 2ogaA1 PHE 293 HE2 -0.36 0.01 -0.08 -0.04 7.38 6.91 2ogaA1 PHE 293 HZ -0.01 0.01 -0.13 -0.04 7.32 7.14 2ogaA1 THR 294 H -0.32 0.19 0.14 -0.55 8.28 7.74 2ogaA1 THR 294 HA -0.14 0.41 1.48 -0.75 4.39 5.39 2ogaA1 THR 294 HB -0.19 0.04 -0.08 -0.04 4.32 4.05 2ogaA1 THR 294 HG23 -0.69 -0.02 -0.29 -0.04 1.22 0.18 2ogaA1 VAL 295 H -0.09 0.46 0.37 -0.55 8.24 8.43 2ogaA1 VAL 295 HA -0.09 0.38 0.93 -0.75 4.13 4.59 2ogaA1 VAL 295 HB 0.00 0.01 -0.00 -0.04 2.12 2.09 2ogaA1 VAL 295 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 2ogaA1 VAL 295 HG23 -0.04 0.01 -0.05 -0.04 0.95 0.83 2ogaA1 ARG 296 H -0.04 0.47 0.33 -0.55 8.46 8.67 2ogaA1 ARG 296 HA -0.05 0.40 0.95 -0.75 4.34 4.89 2ogaA1 ARG 296 HB2 -0.10 -0.04 0.03 -0.04 1.90 1.75 2ogaA1 ARG 296 HB3 -0.11 -0.03 -0.11 -0.04 1.80 1.51 2ogaA1 ARG 296 HG2 -0.14 -0.02 -0.25 -0.04 1.67 1.21 2ogaA1 ARG 296 HG3 -0.11 0.01 -0.46 -0.04 1.67 1.07 2ogaA1 ARG 296 HD2 -0.65 -0.04 -0.16 -0.04 3.22 2.33 2ogaA1 ARG 296 HD3 -0.28 0.01 -0.13 -0.04 3.22 2.78 2ogaA1 THR 297 H -0.02 0.59 0.32 -0.55 8.28 8.62 2ogaA1 THR 297 HA 0.04 0.14 0.70 -0.75 4.39 4.51 2ogaA1 THR 297 HB 0.07 0.03 -0.22 -0.04 4.32 4.17 2ogaA1 THR 297 HG23 -0.03 -0.05 -0.50 -0.04 1.22 0.61 2ogaA1 GLU 298 H 0.08 0.24 0.19 -0.55 8.60 8.57 2ogaA1 GLU 298 HA 0.04 0.08 0.67 -0.75 4.29 4.32 2ogaA1 GLU 298 HB2 0.06 0.02 0.08 -0.04 2.09 2.21 2ogaA1 GLU 298 HB3 0.03 -0.01 0.12 -0.04 1.99 2.09 2ogaA1 GLU 298 HG2 0.03 -0.06 0.08 -0.04 2.34 2.35 2ogaA1 GLU 298 HG3 0.03 0.04 0.08 -0.04 2.34 2.45 2ogaA1 ARG 299 H 0.06 0.13 0.22 -0.55 8.46 8.31 2ogaA1 ARG 299 HA 0.09 -0.02 0.37 -0.75 4.34 4.03 2ogaA1 ARG 299 HB2 0.45 0.17 0.41 -0.04 1.90 2.89 2ogaA1 ARG 299 HB3 0.25 -0.11 0.21 -0.04 1.80 2.11 2ogaA1 ARG 299 HG2 0.10 -0.06 -0.09 -0.04 1.67 1.58 2ogaA1 ARG 299 HG3 0.13 0.10 -0.55 -0.04 1.67 1.31 2ogaA1 ARG 299 HD2 0.05 0.05 -0.01 -0.04 3.22 3.27 2ogaA1 ARG 299 HD3 0.18 0.00 0.03 -0.04 3.22 3.39 2ogaA1 ARG 300 H 0.02 0.20 0.12 -0.55 8.46 8.24 2ogaA1 ARG 300 HA -0.12 0.14 0.37 -0.75 4.34 3.98 2ogaA1 ARG 300 HB2 -0.04 0.26 0.04 -0.04 1.90 2.12 2ogaA1 ARG 300 HB3 -0.02 0.11 0.12 -0.04 1.80 1.96 2ogaA1 ARG 300 HG2 -0.10 -0.20 -0.17 -0.04 1.67 1.17 2ogaA1 ARG 300 HG3 -0.06 0.14 -0.36 -0.04 1.67 1.35 2ogaA1 ARG 300 HD2 -0.03 -0.12 -0.25 -0.04 3.22 2.78 2ogaA1 ARG 300 HD3 -0.06 -0.12 -0.23 -0.04 3.22 2.78 2ogaA1 ASP 301 H -0.01 0.09 -0.07 -0.55 8.40 7.86 2ogaA1 ASP 301 HA -0.05 0.14 0.45 -0.75 4.63 4.42 2ogaA1 ASP 301 HB2 0.01 -0.04 0.08 -0.04 2.71 2.71 2ogaA1 ASP 301 HB3 -0.01 0.03 0.03 -0.04 2.70 2.71 2ogaA1 GLU 302 H 0.02 0.06 -0.47 -0.55 8.60 7.67 2ogaA1 GLU 302 HA 0.07 0.04 0.38 -0.75 4.29 4.03 2ogaA1 GLU 302 HB2 0.29 0.24 0.15 -0.04 2.09 2.73 2ogaA1 GLU 302 HB3 0.50 0.07 -0.05 -0.04 1.99 2.47 2ogaA1 GLU 302 HG2 0.14 -0.01 0.01 -0.04 2.34 2.44 2ogaA1 GLU 302 HG3 0.13 -0.10 0.03 -0.04 2.34 2.35 2ogaA1 LEU 303 H -0.42 0.50 -0.05 -0.55 8.37 7.85 2ogaA1 LEU 303 HA -1.74 0.04 0.35 -0.75 4.35 2.25 2ogaA1 LEU 303 HB2 -2.23 0.05 0.04 -0.04 1.64 -0.54 2ogaA1 LEU 303 HB3 -0.64 0.04 0.08 -0.04 1.64 1.08 2ogaA1 LEU 303 HG -0.41 -0.01 -0.33 -0.04 1.64 0.85 2ogaA1 LEU 303 HD13 -0.55 -0.02 -0.00 -0.04 0.93 0.32 2ogaA1 LEU 303 HD23 -0.26 0.01 -0.12 -0.04 0.89 0.49 2ogaA1 ARG 304 H -0.23 0.50 -0.52 -0.55 8.46 7.66 2ogaA1 ARG 304 HA -0.16 0.03 0.34 -0.75 4.34 3.80 2ogaA1 ARG 304 HB2 -0.12 0.07 0.03 -0.04 1.90 1.84 2ogaA1 ARG 304 HB3 -0.09 0.06 0.14 -0.04 1.80 1.87 2ogaA1 ARG 304 HG2 -0.07 -0.02 -0.23 -0.04 1.67 1.31 2ogaA1 ARG 304 HG3 -0.09 -0.03 -0.03 -0.04 1.67 1.49 2ogaA1 ARG 304 HD2 -0.09 0.01 -0.11 -0.04 3.22 2.99 2ogaA1 ARG 304 HD3 -0.07 -0.01 -0.05 -0.04 3.22 3.05 2ogaA1 SER 305 H -0.07 0.62 -0.01 -0.55 8.46 8.45 2ogaA1 SER 305 HA -0.02 -0.02 0.41 -0.75 4.49 4.10 2ogaA1 SER 305 HB2 0.04 0.10 0.14 -0.04 3.95 4.20 2ogaA1 SER 305 HB3 0.03 -0.07 0.05 -0.04 3.93 3.90 2ogaA1 HIS 306 H -0.01 0.63 -0.30 -0.55 8.41 8.18 2ogaA1 HIS 306 HA 0.03 -0.02 0.40 -0.75 4.63 4.28 2ogaA1 HIS 306 HB2 0.09 -0.04 0.04 -0.04 3.26 3.31 2ogaA1 HIS 306 HB3 -0.42 0.19 0.15 -0.04 3.20 3.07 2ogaA1 HIS 306 HD2 0.13 -0.05 0.04 -0.04 6.97 7.05 2ogaA1 HIS 306 HE1 0.20 0.16 0.09 -0.04 7.75 8.16 2ogaA1 LEU 307 H -0.17 0.57 -0.08 -0.55 8.37 8.15 2ogaA1 LEU 307 HA -0.30 0.03 0.46 -0.75 4.35 3.79 2ogaA1 LEU 307 HB2 -0.11 0.08 0.07 -0.04 1.64 1.64 2ogaA1 LEU 307 HB3 -0.10 -0.04 -0.01 -0.04 1.64 1.45 2ogaA1 LEU 307 HG -0.20 0.29 0.05 -0.04 1.64 1.74 2ogaA1 LEU 307 HD13 -0.10 -0.02 -0.10 -0.04 0.93 0.66 2ogaA1 LEU 307 HD23 -0.14 -0.01 -0.14 -0.04 0.89 0.56 2ogaA1 ASP 308 H -0.08 0.58 -0.15 -0.55 8.40 8.20 2ogaA1 ASP 308 HA -0.04 0.10 0.43 -0.75 4.63 4.36 2ogaA1 ASP 308 HB2 -0.04 0.03 0.14 -0.04 2.71 2.80 2ogaA1 ASP 308 HB3 -0.03 0.16 0.19 -0.04 2.70 2.98 2ogaA1 ALA 309 H -0.05 0.51 -0.25 -0.55 8.40 8.07 2ogaA1 ALA 309 HA -0.01 -0.02 0.41 -0.75 4.34 3.96 2ogaA1 ALA 309 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2ogaA1 ARG 310 H -0.15 0.34 -0.33 -0.55 8.46 7.77 2ogaA1 ARG 310 HA -0.05 0.05 0.56 -0.75 4.34 4.15 2ogaA1 ARG 310 HB2 -0.19 0.03 0.14 -0.04 1.90 1.84 2ogaA1 ARG 310 HB3 -0.08 -0.05 0.16 -0.04 1.80 1.79 2ogaA1 ARG 310 HG2 -0.50 0.18 0.03 -0.04 1.67 1.34 2ogaA1 ARG 310 HG3 -0.16 -0.08 0.04 -0.04 1.67 1.42 2ogaA1 ARG 310 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 2ogaA1 ARG 310 HD3 -0.00 -0.02 -0.15 -0.04 3.22 3.02 2ogaA1 GLY 311 H -0.04 0.35 -0.88 -0.55 8.43 7.31 2ogaA1 GLY 311 HA2 -0.02 0.03 0.26 -0.51 4.01 3.78 2ogaA1 GLY 311 HA3 -0.02 0.02 0.35 -0.51 4.01 3.85 2ogaA1 ILE 312 H -0.04 0.65 0.02 -0.55 8.25 8.33 2ogaA1 ILE 312 HA 0.00 0.08 1.09 -0.75 4.18 4.60 2ogaA1 ILE 312 HB -0.06 0.02 -0.01 -0.04 1.89 1.80 2ogaA1 ILE 312 HG12 -0.01 -0.05 -0.10 -0.04 1.49 1.29 2ogaA1 ILE 312 HG13 -0.02 0.12 -0.63 -0.04 1.21 0.64 2ogaA1 ILE 312 HG23 0.00 -0.02 -0.26 -0.04 0.93 0.61 2ogaA1 ILE 312 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 2ogaA1 ASP 313 H 0.04 0.65 0.21 -0.55 8.40 8.75 2ogaA1 ASP 313 HA 0.02 0.04 0.60 -0.75 4.63 4.54 2ogaA1 ASP 313 HB2 0.13 -0.01 0.17 -0.04 2.71 2.96 2ogaA1 ASP 313 HB3 0.10 -0.04 0.01 -0.04 2.70 2.73 2ogaA1 THR 314 H -0.03 0.16 0.24 -0.55 8.28 8.10 2ogaA1 THR 314 HA 0.18 0.28 0.90 -0.75 4.39 5.00 2ogaA1 THR 314 HB -0.01 0.10 0.16 -0.04 4.32 4.53 2ogaA1 THR 314 HG23 0.02 0.01 -0.25 -0.04 1.22 0.96 2ogaA1 LEU 315 H -0.23 0.54 0.34 -0.55 8.37 8.48 2ogaA1 LEU 315 HA -0.32 0.13 0.71 -0.75 4.35 4.11 2ogaA1 LEU 315 HB2 -1.30 0.03 -0.09 -0.04 1.64 0.24 2ogaA1 LEU 315 HB3 -0.69 -0.03 -0.11 -0.04 1.64 0.77 2ogaA1 LEU 315 HG -0.68 0.05 -0.22 -0.04 1.64 0.74 2ogaA1 LEU 315 HD13 -0.27 -0.01 -0.07 -0.04 0.93 0.53 2ogaA1 LEU 315 HD23 -0.25 0.02 0.14 -0.04 0.89 0.76 2ogaA1 THR 316 H -0.35 0.20 0.13 -0.55 8.28 7.71 2ogaA1 THR 316 HA -0.15 0.14 0.86 -0.75 4.39 4.48 2ogaA1 THR 316 HB -0.12 -0.08 0.10 -0.04 4.32 4.18 2ogaA1 THR 316 HG23 -0.02 0.02 -0.36 -0.04 1.22 0.83 2ogaA1 HIS 317 H -0.07 0.26 -0.13 -0.55 8.41 7.93 2ogaA1 HIS 317 HA -0.81 0.12 0.90 -0.75 4.63 4.09 2ogaA1 HIS 317 HB2 -0.17 0.05 0.06 -0.04 3.26 3.16 2ogaA1 HIS 317 HB3 -0.89 -0.07 -0.04 -0.04 3.20 2.16 2ogaA1 HIS 317 HD2 -0.19 -0.07 -0.08 -0.04 6.97 6.59 2ogaA1 HIS 317 HE1 -0.20 0.07 -0.17 -0.04 7.75 7.41 2ogaA1 TYR 318 H 0.30 0.19 -0.01 -0.55 8.29 8.22 2ogaA1 TYR 318 HA 0.03 0.30 0.17 -0.75 4.56 4.31 2ogaA1 TYR 318 HB2 0.05 0.07 -0.01 -0.04 3.06 3.12 2ogaA1 TYR 318 HB3 0.04 0.04 0.09 -0.04 2.98 3.11 2ogaA1 TYR 318 HD2 0.05 0.11 -0.11 -0.04 7.15 7.16 2ogaA1 TYR 318 HE2 0.09 -0.02 -0.13 -0.04 6.85 6.75 2ogaA1 PRO 319 HA 0.05 0.30 0.44 -0.51 4.44 4.71 2ogaA1 PRO 319 HB2 0.01 0.02 -0.02 -0.04 2.28 2.26 2ogaA1 PRO 319 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 2ogaA1 PRO 319 HG2 0.04 -0.01 0.05 -0.04 2.03 2.07 2ogaA1 PRO 319 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2ogaA1 PRO 319 HD2 0.21 0.00 0.17 -0.04 3.68 4.02 2ogaA1 PRO 319 HD3 0.04 0.47 0.20 -0.04 3.65 4.31 2ogaA1 VAL 320 H 0.08 0.08 -0.34 -0.55 8.24 7.51 2ogaA1 VAL 320 HA 0.00 0.26 0.84 -0.75 4.13 4.48 2ogaA1 VAL 320 HB -0.03 -0.12 -0.02 -0.04 2.12 1.91 2ogaA1 VAL 320 HG13 -0.10 0.01 -0.31 -0.04 0.97 0.53 2ogaA1 VAL 320 HG23 -0.02 -0.00 -0.18 -0.04 0.95 0.70 2ogaA1 PRO 321 HA 0.04 0.07 0.51 -0.51 4.44 4.55 2ogaA1 PRO 321 HB2 0.12 -0.09 -0.08 -0.04 2.28 2.19 2ogaA1 PRO 321 HB3 0.22 0.11 -0.06 -0.04 2.02 2.25 2ogaA1 PRO 321 HG2 -0.20 -0.02 0.01 -0.04 2.03 1.78 2ogaA1 PRO 321 HG3 0.13 0.06 -0.06 -0.04 2.03 2.12 2ogaA1 PRO 321 HD2 -0.05 0.13 0.18 -0.04 3.68 3.90 2ogaA1 PRO 321 HD3 0.06 0.26 0.02 -0.04 3.65 3.94 2ogaA1 VAL 322 H -0.20 0.22 0.20 -0.55 8.24 7.91 2ogaA1 VAL 322 HA -0.47 0.02 0.33 -0.75 4.13 3.25 2ogaA1 VAL 322 HB -1.18 0.06 0.09 -0.04 2.12 1.05 2ogaA1 VAL 322 HG13 -2.26 -0.00 -0.14 -0.04 0.97 -1.47 2ogaA1 VAL 322 HG23 -0.63 -0.02 -0.03 -0.04 0.95 0.23 2ogaA1 HIS 323 H -0.01 0.11 -0.17 -0.55 8.41 7.79 2ogaA1 HIS 323 HA -0.18 0.07 0.25 -0.75 4.63 4.03 2ogaA1 HIS 323 HB2 0.13 0.19 0.02 -0.04 3.26 3.56 2ogaA1 HIS 323 HB3 0.25 -0.05 0.05 -0.04 3.20 3.40 2ogaA1 HIS 323 HD2 0.05 0.39 -0.35 -0.04 6.97 7.01 2ogaA1 HIS 323 HE1 0.06 -0.02 -0.11 -0.04 7.75 7.63 2ogaA1 LEU 324 H -0.58 0.29 -0.56 -0.55 8.37 6.97 2ogaA1 LEU 324 HA -0.20 0.18 0.67 -0.75 4.35 4.25 2ogaA1 LEU 324 HB2 -0.29 0.08 0.01 -0.04 1.64 1.40 2ogaA1 LEU 324 HB3 -0.17 -0.04 0.14 -0.04 1.64 1.54 2ogaA1 LEU 324 HG -1.13 -0.08 -0.11 -0.04 1.64 0.28 2ogaA1 LEU 324 HD13 -0.07 -0.02 0.03 -0.04 0.93 0.82 2ogaA1 LEU 324 HD23 -0.09 0.02 -0.12 -0.04 0.89 0.66 2ogaA1 SER 325 H -0.19 0.59 -0.26 -0.55 8.46 8.05 2ogaA1 SER 325 HA -0.10 0.19 0.69 -0.75 4.49 4.51 2ogaA1 SER 325 HB2 -0.11 -0.07 0.07 -0.04 3.95 3.80 2ogaA1 SER 325 HB3 -0.17 0.06 0.03 -0.04 3.93 3.80 2ogaA1 PRO 326 HA -0.04 0.10 0.38 -0.51 4.44 4.37 2ogaA1 PRO 326 HB2 -0.05 0.02 0.02 -0.04 2.28 2.23 2ogaA1 PRO 326 HB3 -0.04 0.06 0.11 -0.04 2.02 2.11 2ogaA1 PRO 326 HG2 -0.04 0.02 0.10 -0.04 2.03 2.06 2ogaA1 PRO 326 HG3 -0.04 0.09 0.11 -0.04 2.03 2.14 2ogaA1 PRO 326 HD2 -0.06 0.03 0.22 -0.04 3.68 3.83 2ogaA1 PRO 326 HD3 -0.06 0.28 0.28 -0.04 3.65 4.11 2ogaA1 ALA 327 H -0.08 0.06 -0.31 -0.55 8.40 7.52 2ogaA1 ALA 327 HA -0.15 0.07 0.30 -0.75 4.34 3.82 2ogaA1 ALA 327 HB3 -0.18 -0.01 0.01 -0.04 1.41 1.19 2ogaA1 TYR 328 H 0.01 0.37 -0.33 -0.55 8.29 7.80 2ogaA1 TYR 328 HA 0.02 0.24 1.01 -0.75 4.56 5.08 2ogaA1 TYR 328 HB2 -0.16 0.10 -0.08 -0.04 3.06 2.88 2ogaA1 TYR 328 HB3 0.11 -0.00 -0.07 -0.04 2.98 2.98 2ogaA1 TYR 328 HD2 -0.02 -0.00 -0.11 -0.04 7.15 6.97 2ogaA1 TYR 328 HE2 0.05 -0.02 -0.10 -0.04 6.85 6.74 2ogaA1 ALA 329 H 0.01 0.72 0.08 -0.55 8.40 8.66 2ogaA1 ALA 329 HA 0.04 0.27 0.37 -0.75 4.34 4.26 2ogaA1 ALA 329 HB3 -0.01 -0.03 -0.12 -0.04 1.41 1.21 2ogaA1 GLY 330 H 0.02 0.10 -0.35 -0.55 8.43 7.65 2ogaA1 GLY 330 HA2 0.03 -0.01 0.29 -0.51 4.01 3.81 2ogaA1 GLY 330 HA3 0.02 -0.04 0.22 -0.51 4.01 3.70 2ogaA1 GLU 331 H 0.14 0.79 -0.23 -0.55 8.60 8.75 2ogaA1 GLU 331 HA 0.08 0.23 1.17 -0.75 4.29 5.02 2ogaA1 GLU 331 HB2 0.10 -0.03 0.11 -0.04 2.09 2.23 2ogaA1 GLU 331 HB3 0.10 -0.10 -0.12 -0.04 1.99 1.82 2ogaA1 GLU 331 HG2 0.45 0.05 -0.08 -0.04 2.34 2.72 2ogaA1 GLU 331 HG3 0.26 0.00 -0.12 -0.04 2.34 2.44 2ogaA1 ALA 332 H 0.18 0.45 0.03 -0.55 8.40 8.51 2ogaA1 ALA 332 HA 0.19 0.18 0.93 -0.75 4.34 4.88 2ogaA1 ALA 332 HB3 0.36 0.00 0.07 -0.04 1.41 1.80 2ogaA1 PRO 333 HA 0.07 0.15 0.47 -0.51 4.44 4.62 2ogaA1 PRO 333 HB2 -0.02 -0.12 -0.08 -0.04 2.28 2.03 2ogaA1 PRO 333 HB3 0.01 0.05 0.05 -0.04 2.02 2.10 2ogaA1 PRO 333 HG2 0.00 -0.05 0.03 -0.04 2.03 1.97 2ogaA1 PRO 333 HG3 0.01 0.09 0.04 -0.04 2.03 2.12 2ogaA1 PRO 333 HD2 0.19 0.00 0.21 -0.04 3.68 4.04 2ogaA1 PRO 333 HD3 0.08 0.27 0.09 -0.04 3.65 4.04 2ogaA1 PRO 334 HA 0.10 0.12 0.46 -0.51 4.44 4.61 2ogaA1 PRO 334 HB2 0.05 0.11 -0.06 -0.04 2.28 2.34 2ogaA1 PRO 334 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 2ogaA1 PRO 334 HG2 0.04 -0.00 0.01 -0.04 2.03 2.03 2ogaA1 PRO 334 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 2ogaA1 PRO 334 HD2 0.04 0.03 0.17 -0.04 3.68 3.88 2ogaA1 PRO 334 HD3 0.05 0.22 0.19 -0.04 3.65 4.06 2ogaA1 GLU 335 H 0.08 0.14 0.12 -0.55 8.60 8.40 2ogaA1 GLU 335 HA 0.23 -0.03 0.30 -0.75 4.29 4.04 2ogaA1 GLU 335 HB2 0.04 0.05 0.13 -0.04 2.09 2.28 2ogaA1 GLU 335 HB3 0.05 0.02 0.03 -0.04 1.99 2.05 2ogaA1 GLU 335 HG2 0.07 -0.00 -0.09 -0.04 2.34 2.28 2ogaA1 GLU 335 HG3 0.09 -0.04 0.06 -0.04 2.34 2.41 2ogaA1 GLY 336 H 0.13 0.04 0.09 -0.55 8.43 8.15 2ogaA1 GLY 336 HA2 0.05 -0.03 0.31 -0.51 4.01 3.83 2ogaA1 GLY 336 HA3 0.04 0.22 0.67 -0.51 4.01 4.44 2ogaA1 SER 337 H 0.05 0.56 -0.26 -0.55 8.46 8.26 2ogaA1 SER 337 HA 0.00 0.28 1.11 -0.75 4.49 5.13 2ogaA1 SER 337 HB2 -0.01 -0.03 0.14 -0.04 3.95 4.01 2ogaA1 SER 337 HB3 0.01 0.01 -0.02 -0.04 3.93 3.88 2ogaA1 LEU 338 H -0.03 0.00 -0.33 -0.55 8.37 7.47 2ogaA1 LEU 338 HA -0.06 0.18 0.68 -0.75 4.35 4.40 2ogaA1 LEU 338 HB2 -0.64 0.00 0.04 -0.04 1.64 1.00 2ogaA1 LEU 338 HB3 -0.17 -0.16 0.09 -0.04 1.64 1.37 2ogaA1 LEU 338 HG -0.20 0.07 -0.44 -0.04 1.64 1.03 2ogaA1 LEU 338 HD13 -0.34 0.01 -0.06 -0.04 0.93 0.49 2ogaA1 LEU 338 HD23 -0.07 0.04 -0.01 -0.04 0.89 0.81 2ogaA1 PRO 339 HA 0.06 0.06 0.36 -0.51 4.44 4.40 2ogaA1 PRO 339 HB2 0.03 0.06 -0.08 -0.04 2.28 2.25 2ogaA1 PRO 339 HB3 0.03 0.10 0.04 -0.04 2.02 2.15 2ogaA1 PRO 339 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 2ogaA1 PRO 339 HG3 0.01 0.17 -0.02 -0.04 2.03 2.15 2ogaA1 PRO 339 HD2 -0.00 0.14 0.00 -0.04 3.68 3.78 2ogaA1 PRO 339 HD3 -0.00 0.23 -0.65 -0.04 3.65 3.18 2ogaA1 ARG 340 H 0.04 0.16 -0.15 -0.55 8.46 7.96 2ogaA1 ARG 340 HA 0.07 0.16 0.45 -0.75 4.34 4.28 2ogaA1 ARG 340 HB2 0.08 -0.10 0.08 -0.04 1.90 1.92 2ogaA1 ARG 340 HB3 0.17 0.12 -0.07 -0.04 1.80 1.99 2ogaA1 ARG 340 HG2 0.07 0.07 -0.02 -0.04 1.67 1.75 2ogaA1 ARG 340 HG3 0.05 -0.08 -0.02 -0.04 1.67 1.58 2ogaA1 ARG 340 HD2 0.04 -0.08 -0.02 -0.04 3.22 3.12 2ogaA1 ARG 340 HD3 0.09 0.32 -0.31 -0.04 3.22 3.28 2ogaA1 ALA 341 H 0.09 0.06 -0.23 -0.55 8.40 7.78 2ogaA1 ALA 341 HA 0.18 0.06 0.33 -0.75 4.34 4.15 2ogaA1 ALA 341 HB3 0.18 0.00 -0.10 -0.04 1.41 1.45 2ogaA1 GLU 342 H 0.14 0.47 -0.23 -0.55 8.60 8.44 2ogaA1 GLU 342 HA 0.17 0.04 0.40 -0.75 4.29 4.14 2ogaA1 GLU 342 HB2 0.10 0.00 0.06 -0.04 2.09 2.21 2ogaA1 GLU 342 HB3 0.10 0.02 0.02 -0.04 1.99 2.09 2ogaA1 GLU 342 HG2 0.25 0.02 -0.00 -0.04 2.34 2.57 2ogaA1 GLU 342 HG3 0.31 0.15 0.01 -0.04 2.34 2.76 2ogaA1 SER 343 H 0.09 0.57 -0.21 -0.55 8.46 8.37 2ogaA1 SER 343 HA 0.03 0.03 0.53 -0.75 4.49 4.33 2ogaA1 SER 343 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 2ogaA1 SER 343 HB3 -0.00 0.07 0.19 -0.04 3.93 4.14 2ogaA1 PHE 344 H 0.19 0.63 -0.05 -0.55 8.34 8.55 2ogaA1 PHE 344 HA -0.04 0.04 0.34 -0.75 4.62 4.20 2ogaA1 PHE 344 HB2 -0.25 0.07 0.15 -0.04 3.15 3.09 2ogaA1 PHE 344 HB3 -0.11 -0.02 -0.11 -0.04 3.06 2.79 2ogaA1 PHE 344 HD2 -0.11 0.03 -0.10 -0.04 7.28 7.06 2ogaA1 PHE 344 HE2 0.04 0.07 -0.19 -0.04 7.38 7.27 2ogaA1 PHE 344 HZ -0.01 -0.07 -0.42 -0.04 7.32 6.79 2ogaA1 ALA 345 H 0.23 0.43 -0.21 -0.55 8.40 8.30 2ogaA1 ALA 345 HA 0.20 0.11 0.34 -0.75 4.34 4.23 2ogaA1 ALA 345 HB3 0.14 -0.02 -0.10 -0.04 1.41 1.39 2ogaA1 ARG 346 H 0.07 0.27 -0.46 -0.55 8.46 7.80 2ogaA1 ARG 346 HA 0.04 0.27 1.18 -0.75 4.34 5.07 2ogaA1 ARG 346 HB2 0.02 -0.12 0.20 -0.04 1.90 1.96 2ogaA1 ARG 346 HB3 0.04 -0.00 0.06 -0.04 1.80 1.85 2ogaA1 ARG 346 HG2 0.03 0.15 0.20 -0.04 1.67 2.01 2ogaA1 ARG 346 HG3 0.02 -0.01 -0.09 -0.04 1.67 1.54 2ogaA1 ARG 346 HD2 0.02 -0.08 0.02 -0.04 3.22 3.14 2ogaA1 ARG 346 HD3 0.03 -0.03 0.03 -0.04 3.22 3.20 2ogaA1 GLN 347 H 0.03 0.37 -0.11 -0.55 8.47 8.21 2ogaA1 GLN 347 HA -0.01 0.23 1.10 -0.75 4.36 4.93 2ogaA1 GLN 347 HB2 -0.08 0.11 0.08 -0.04 2.15 2.22 2ogaA1 GLN 347 HB3 -0.06 -0.21 0.03 -0.04 2.02 1.73 2ogaA1 GLN 347 HG2 -0.01 0.08 -0.29 -0.04 2.40 2.14 2ogaA1 GLN 347 HG3 -0.02 -0.03 -0.12 -0.04 2.39 2.18 2ogaA1 GLN 347 HE21 -0.04 -0.01 -0.10 -0.04 6.97 6.78 2ogaA1 GLN 347 HE22 -0.02 -0.05 -0.12 -0.04 7.69 7.47 2ogaA1 VAL 348 H 0.06 0.58 0.11 -0.55 8.24 8.44 2ogaA1 VAL 348 HA -0.01 0.30 0.75 -0.75 4.13 4.41 2ogaA1 VAL 348 HB 0.05 -0.09 -0.15 -0.04 2.12 1.89 2ogaA1 VAL 348 HG13 0.18 0.00 -0.11 -0.04 0.97 1.00 2ogaA1 VAL 348 HG23 0.23 0.12 -0.25 -0.04 0.95 1.01 2ogaA1 LEU 349 H -0.03 0.46 0.30 -0.55 8.37 8.55 2ogaA1 LEU 349 HA -0.05 0.05 0.71 -0.75 4.35 4.30 2ogaA1 LEU 349 HB2 -0.08 0.05 -0.22 -0.04 1.64 1.35 2ogaA1 LEU 349 HB3 -0.07 -0.00 -0.01 -0.04 1.64 1.52 2ogaA1 LEU 349 HG -0.04 0.08 -0.18 -0.04 1.64 1.45 2ogaA1 LEU 349 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.71 2ogaA1 LEU 349 HD23 -0.13 -0.00 -0.16 -0.04 0.89 0.56 2ogaA1 SER 350 H -0.00 0.80 0.39 -0.55 8.46 9.10 2ogaA1 SER 350 HA 0.08 0.28 0.94 -0.75 4.49 5.04 2ogaA1 SER 350 HB2 0.17 -0.01 0.15 -0.04 3.95 4.22 2ogaA1 SER 350 HB3 0.57 0.05 -0.02 -0.04 3.93 4.49 2ogaA1 LEU 351 H 0.13 0.66 0.37 -0.55 8.37 8.99 2ogaA1 LEU 351 HA 0.09 0.12 0.73 -0.75 4.35 4.55 2ogaA1 LEU 351 HB2 -0.24 -0.02 0.03 -0.04 1.64 1.37 2ogaA1 LEU 351 HB3 -0.22 0.03 0.04 -0.04 1.64 1.45 2ogaA1 LEU 351 HG 0.04 0.04 0.00 -0.04 1.64 1.68 2ogaA1 LEU 351 HD13 -0.25 -0.01 -0.09 -0.04 0.93 0.54 2ogaA1 LEU 351 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.63 2ogaA1 PRO 352 HA -0.48 0.08 0.51 -0.51 4.44 4.05 2ogaA1 PRO 352 HB2 -0.01 -0.11 -0.00 -0.04 2.28 2.11 2ogaA1 PRO 352 HB3 -0.09 0.22 0.13 -0.04 2.02 2.24 2ogaA1 PRO 352 HG2 0.04 -0.07 0.00 -0.04 2.03 1.96 2ogaA1 PRO 352 HG3 0.13 0.29 0.02 -0.04 2.03 2.43 2ogaA1 PRO 352 HD2 0.02 0.01 0.17 -0.04 3.68 3.85 2ogaA1 PRO 352 HD3 0.16 0.21 0.24 -0.04 3.65 4.22 2ogaA1 ILE 353 H -0.38 0.45 0.35 -0.55 8.25 8.11 2ogaA1 ILE 353 HA -0.07 -0.02 0.50 -0.75 4.18 3.84 2ogaA1 ILE 353 HB 0.08 0.20 -0.17 -0.04 1.89 1.96 2ogaA1 ILE 353 HG12 0.00 -0.03 0.05 -0.04 1.49 1.48 2ogaA1 ILE 353 HG13 -0.05 -0.05 0.15 -0.04 1.21 1.22 2ogaA1 ILE 353 HG23 0.02 0.00 -0.11 -0.04 0.93 0.80 2ogaA1 ILE 353 HD13 0.03 0.05 -0.07 -0.04 0.88 0.85 2ogaA1 GLY 354 H -0.09 0.27 0.22 -0.55 8.43 8.28 2ogaA1 GLY 354 HA2 -0.05 0.19 0.37 -0.51 4.01 4.01 2ogaA1 GLY 354 HA3 -0.10 0.03 0.58 -0.51 4.01 4.01 2ogaA1 PRO 355 HA -0.30 0.12 0.48 -0.51 4.44 4.23 2ogaA1 PRO 355 HB2 -1.39 0.00 0.17 -0.04 2.28 1.03 2ogaA1 PRO 355 HB3 -0.20 0.12 0.22 -0.04 2.02 2.12 2ogaA1 PRO 355 HG2 -1.09 -0.00 -0.08 -0.04 2.03 0.81 2ogaA1 PRO 355 HG3 -0.15 0.11 0.06 -0.04 2.03 2.00 2ogaA1 PRO 355 HD2 -0.17 0.03 0.09 -0.04 3.68 3.60 2ogaA1 PRO 355 HD3 -0.06 0.22 0.20 -0.04 3.65 3.97 2ogaA1 HIS 356 H -0.25 -0.00 -0.76 -0.55 8.41 6.86 2ogaA1 HIS 356 HA -0.23 0.25 0.82 -0.75 4.63 4.71 2ogaA1 HIS 356 HB2 -0.20 -0.03 -0.03 -0.04 3.26 2.96 2ogaA1 HIS 356 HB3 -0.17 -0.06 0.10 -0.04 3.20 3.03 2ogaA1 HIS 356 HD2 -0.27 -0.01 0.02 -0.04 6.97 6.66 2ogaA1 HIS 356 HE1 -1.85 0.01 -0.10 -0.04 7.75 5.77 2ogaA1 LEU 357 H -0.14 0.34 -0.10 -0.55 8.37 7.93 2ogaA1 LEU 357 HA -0.06 0.07 0.62 -0.75 4.35 4.23 2ogaA1 LEU 357 HB2 -0.10 -0.02 -0.08 -0.04 1.64 1.40 2ogaA1 LEU 357 HB3 -0.12 0.07 0.07 -0.04 1.64 1.62 2ogaA1 LEU 357 HG -0.09 0.02 -0.31 -0.04 1.64 1.22 2ogaA1 LEU 357 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.78 2ogaA1 LEU 357 HD23 -0.07 -0.01 -0.25 -0.04 0.89 0.53 2ogaA1 GLU 358 H -0.06 0.13 0.17 -0.55 8.60 8.29 2ogaA1 GLU 358 HA -0.08 0.31 1.01 -0.75 4.29 4.77 2ogaA1 GLU 358 HB2 -0.04 0.04 0.12 -0.04 2.09 2.17 2ogaA1 GLU 358 HB3 -0.05 -0.04 0.07 -0.04 1.99 1.93 2ogaA1 GLU 358 HG2 -0.05 -0.03 0.05 -0.04 2.34 2.28 2ogaA1 GLU 358 HG3 -0.06 0.11 -0.16 -0.04 2.34 2.19 2ogaA1 ARG 359 H -0.08 0.19 0.17 -0.55 8.46 8.19 2ogaA1 ARG 359 HA -0.14 0.09 0.37 -0.75 4.34 3.91 2ogaA1 ARG 359 HB2 -0.07 -0.00 0.17 -0.04 1.90 1.96 2ogaA1 ARG 359 HB3 -0.08 0.03 -0.00 -0.04 1.80 1.70 2ogaA1 ARG 359 HG2 -0.12 0.03 0.06 -0.04 1.67 1.60 2ogaA1 ARG 359 HG3 -0.08 0.01 0.09 -0.04 1.67 1.65 2ogaA1 ARG 359 HD2 -0.06 -0.01 0.02 -0.04 3.22 3.13 2ogaA1 ARG 359 HD3 -0.09 0.01 0.01 -0.04 3.22 3.11 2ogaA1 PRO 360 HA -0.04 0.09 0.40 -0.51 4.44 4.37 2ogaA1 PRO 360 HB2 -0.03 0.09 -0.07 -0.04 2.28 2.23 2ogaA1 PRO 360 HB3 -0.03 0.06 0.08 -0.04 2.02 2.08 2ogaA1 PRO 360 HG2 -0.03 0.05 0.02 -0.04 2.03 2.02 2ogaA1 PRO 360 HG3 -0.03 0.07 0.05 -0.04 2.03 2.07 2ogaA1 PRO 360 HD2 -0.05 -0.07 -0.11 -0.04 3.68 3.40 2ogaA1 PRO 360 HD3 -0.05 0.13 0.12 -0.04 3.65 3.81 2ogaA1 GLN 361 H -0.05 0.20 -0.31 -0.55 8.47 7.76 2ogaA1 GLN 361 HA -0.02 0.13 0.55 -0.75 4.36 4.27 2ogaA1 GLN 361 HB2 -0.04 0.02 0.08 -0.04 2.15 2.17 2ogaA1 GLN 361 HB3 -0.02 0.06 0.10 -0.04 2.02 2.11 2ogaA1 GLN 361 HG2 -0.02 0.11 0.03 -0.04 2.40 2.47 2ogaA1 GLN 361 HG3 -0.03 -0.12 0.05 -0.04 2.39 2.24 2ogaA1 GLN 361 HE21 -0.03 -0.02 0.08 -0.04 6.97 6.97 2ogaA1 GLN 361 HE22 -0.02 0.13 0.07 -0.04 7.69 7.82 2ogaA1 ALA 362 H -0.09 0.57 -0.03 -0.55 8.40 8.31 2ogaA1 ALA 362 HA -0.02 0.08 0.43 -0.75 4.34 4.07 2ogaA1 ALA 362 HB3 -0.32 0.02 0.05 -0.04 1.41 1.13 2ogaA1 LEU 363 H -0.08 0.74 -0.11 -0.55 8.37 8.37 2ogaA1 LEU 363 HA -0.05 0.01 0.40 -0.75 4.35 3.95 2ogaA1 LEU 363 HB2 -0.06 -0.02 0.05 -0.04 1.64 1.57 2ogaA1 LEU 363 HB3 -0.04 0.06 0.16 -0.04 1.64 1.78 2ogaA1 LEU 363 HG -0.02 0.02 -0.15 -0.04 1.64 1.45 2ogaA1 LEU 363 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.89 2ogaA1 LEU 363 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.79 2ogaA1 ARG 364 H -0.02 0.43 -0.25 -0.55 8.46 8.07 2ogaA1 ARG 364 HA 0.01 0.00 0.49 -0.75 4.34 4.08 2ogaA1 ARG 364 HB2 -0.00 0.02 0.07 -0.04 1.90 1.95 2ogaA1 ARG 364 HB3 -0.00 -0.06 0.11 -0.04 1.80 1.80 2ogaA1 ARG 364 HG2 -0.01 0.14 0.29 -0.04 1.67 2.04 2ogaA1 ARG 364 HG3 -0.01 0.07 0.10 -0.04 1.67 1.78 2ogaA1 ARG 364 HD2 -0.01 -0.07 0.03 -0.04 3.22 3.12 2ogaA1 ARG 364 HD3 -0.01 -0.07 0.01 -0.04 3.22 3.11 2ogaA1 VAL 365 H 0.03 0.42 -0.28 -0.55 8.24 7.86 2ogaA1 VAL 365 HA 0.02 0.00 0.42 -0.75 4.13 3.82 2ogaA1 VAL 365 HB 0.20 0.19 0.25 -0.04 2.12 2.73 2ogaA1 VAL 365 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 2ogaA1 VAL 365 HG23 0.05 0.04 0.04 -0.04 0.95 1.04 2ogaA1 ILE 366 H 0.08 0.67 -0.06 -0.55 8.25 8.39 2ogaA1 ILE 366 HA 0.11 0.00 0.32 -0.75 4.18 3.86 2ogaA1 ILE 366 HB 0.02 0.05 0.18 -0.04 1.89 2.10 2ogaA1 ILE 366 HG12 0.17 0.01 -0.05 -0.04 1.49 1.58 2ogaA1 ILE 366 HG13 0.21 0.04 -0.01 -0.04 1.21 1.42 2ogaA1 ILE 366 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 2ogaA1 ILE 366 HD13 -0.12 -0.04 -0.19 -0.04 0.88 0.48 2ogaA1 ASP 367 H 0.03 0.71 -0.05 -0.55 8.40 8.54 2ogaA1 ASP 367 HA 0.06 0.00 0.32 -0.75 4.63 4.26 2ogaA1 ASP 367 HB2 0.03 0.04 0.10 -0.04 2.71 2.84 2ogaA1 ASP 367 HB3 0.04 -0.07 0.05 -0.04 2.70 2.68 2ogaA1 ALA 368 H 0.04 0.63 -0.17 -0.55 8.40 8.36 2ogaA1 ALA 368 HA 0.13 -0.03 0.44 -0.75 4.34 4.12 2ogaA1 ALA 368 HB3 -0.09 0.02 0.09 -0.04 1.41 1.39 2ogaA1 VAL 369 H 0.08 0.63 -0.05 -0.55 8.24 8.35 2ogaA1 VAL 369 HA 0.20 -0.04 0.37 -0.75 4.13 3.91 2ogaA1 VAL 369 HB 0.08 0.15 0.11 -0.04 2.12 2.42 2ogaA1 VAL 369 HG13 0.12 -0.02 -0.12 -0.04 0.97 0.90 2ogaA1 VAL 369 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.92 2ogaA1 ARG 370 H 0.12 0.67 -0.10 -0.55 8.46 8.59 2ogaA1 ARG 370 HA 0.11 0.02 0.33 -0.75 4.34 4.05 2ogaA1 ARG 370 HB2 0.08 0.11 0.15 -0.04 1.90 2.20 2ogaA1 ARG 370 HB3 0.07 -0.07 -0.10 -0.04 1.80 1.66 2ogaA1 ARG 370 HG2 0.07 0.01 0.05 -0.04 1.67 1.75 2ogaA1 ARG 370 HG3 0.06 0.08 0.01 -0.04 1.67 1.79 2ogaA1 ARG 370 HD2 0.04 0.01 0.01 -0.04 3.22 3.23 2ogaA1 ARG 370 HD3 0.04 -0.08 -0.02 -0.04 3.22 3.11 2ogaA1 GLU 371 H 0.14 0.68 -0.10 -0.55 8.60 8.78 2ogaA1 GLU 371 HA 0.07 -0.05 0.32 -0.75 4.29 3.88 2ogaA1 GLU 371 HB2 0.14 0.11 0.16 -0.04 2.09 2.47 2ogaA1 GLU 371 HB3 0.33 0.15 0.23 -0.04 1.99 2.66 2ogaA1 GLU 371 HG2 0.09 -0.03 -0.19 -0.04 2.34 2.17 2ogaA1 GLU 371 HG3 0.09 -0.07 -0.00 -0.04 2.34 2.32 2ogaA1 TRP 372 H 0.40 0.72 -0.13 -0.55 7.97 8.41 2ogaA1 TRP 372 HA -0.25 -0.07 0.36 -0.75 4.62 3.90 2ogaA1 TRP 372 HB2 0.20 0.08 0.11 -0.04 3.23 3.57 2ogaA1 TRP 372 HB3 0.07 0.11 0.16 -0.04 3.23 3.52 2ogaA1 TRP 372 HD1 -0.94 -0.01 -0.02 -0.04 7.22 6.21 2ogaA1 TRP 372 HE1 -0.08 -0.07 -0.16 -0.04 10.20 9.85 2ogaA1 TRP 372 HE3 0.02 0.10 -0.14 -0.04 7.59 7.52 2ogaA1 TRP 372 HZ2 -0.01 -0.12 -0.03 -0.04 7.44 7.24 2ogaA1 TRP 372 HZ3 0.00 0.04 -0.09 -0.04 7.13 7.04 2ogaA1 TRP 372 HH2 -0.00 0.08 0.02 -0.04 7.19 7.25 2ogaA1 ALA 373 H 0.31 0.74 -0.04 -0.55 8.40 8.87 2ogaA1 ALA 373 HA -0.09 -0.09 0.34 -0.75 4.34 3.74 2ogaA1 ALA 373 HB3 0.13 -0.02 0.06 -0.04 1.41 1.54 2ogaA1 GLU 374 H -0.01 0.56 -0.38 -0.55 8.60 8.23 2ogaA1 GLU 374 HA -0.07 0.11 0.84 -0.75 4.29 4.42 2ogaA1 GLU 374 HB2 -0.01 0.01 0.03 -0.04 2.09 2.09 2ogaA1 GLU 374 HB3 -0.02 -0.14 0.13 -0.04 1.99 1.91 2ogaA1 GLU 374 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.21 2ogaA1 GLU 374 HG3 0.02 0.19 -0.04 -0.04 2.34 2.46 2ogaA1 ARG 375 H -0.22 0.51 -0.19 -0.55 8.46 8.01 2ogaA1 ARG 375 HA -0.12 -0.10 0.43 -0.75 4.34 3.79 2ogaA1 ARG 375 HB2 -0.22 -0.13 0.07 -0.04 1.90 1.58 2ogaA1 ARG 375 HB3 -0.31 0.10 0.18 -0.04 1.80 1.72 2ogaA1 ARG 375 HG2 -0.50 0.20 0.02 -0.04 1.67 1.34 2ogaA1 ARG 375 HG3 -0.31 -0.05 -0.39 -0.04 1.67 0.88 2ogaA1 ARG 375 HD2 -0.39 -0.09 -0.04 -0.04 3.22 2.65 2ogaA1 ARG 375 HD3 -0.95 0.00 0.03 -0.04 3.22 2.26 2ogaA1 VAL 376 H -0.09 0.02 0.18 -0.55 8.24 7.80 2ogaA1 VAL 376 HA -0.08 0.11 0.51 -0.75 4.13 3.91 2ogaA1 VAL 376 HB -0.05 0.02 0.15 -0.04 2.12 2.20 2ogaA1 VAL 376 HG13 -0.05 -0.02 0.01 -0.04 0.97 0.87 2ogaA1 VAL 376 HG23 -0.04 -0.01 0.02 -0.04 0.95 0.88 2ogaA1 ASP 377 H -0.07 0.26 0.12 -0.55 8.40 8.16 2ogaA1 ASP 377 HA -0.08 0.17 0.58 -0.75 4.63 4.55 2ogaA1 ASP 377 HB2 -0.10 0.04 0.04 -0.04 2.71 2.66 2ogaA1 ASP 377 HB3 -0.08 -0.06 0.06 -0.04 2.70 2.58