============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 4 0.840 41.306 44.400 29.101 -99.200 -91.000 TYR 6 0.840 50.993 45.538 32.787 -99.200 -91.000 HIS 35 0.900 51.020 53.545 13.574 -99.200 -91.000 TRP 53 1.040 76.918 45.103 10.044 -99.200 -91.000 TRP6 53 1.020 77.587 43.011 10.881 -99.200 -91.000 HIS 58 0.900 77.324 37.378 1.071 -99.200 -91.000 PHE 61 1.000 83.862 39.032 5.747 -99.200 -91.000 HIS 63 0.900 85.175 45.184 -1.897 -99.200 -91.000 HIS 65 0.900 85.208 34.623 -3.712 -99.200 -91.000 TYR 68 0.840 90.985 34.365 2.795 -99.200 -91.000 PHE 70 1.000 87.292 30.540 -3.005 -99.200 -91.000 PHE 77 1.000 72.827 45.253 -2.926 -99.200 -91.000 TRP 79 1.040 67.848 48.953 -1.955 -99.200 -91.000 TRP6 79 1.020 69.410 49.904 -0.474 -99.200 -91.000 TYR 89 0.840 63.666 37.804 9.514 -99.200 -91.000 TYR 97 0.840 57.838 39.301 18.107 -99.200 -91.000 HIS 105 0.900 45.189 32.085 26.711 -99.200 -91.000 HIS 112 0.900 47.083 58.084 19.117 -99.200 -91.000 PHE 115 1.000 47.283 58.000 29.923 -99.200 -91.000 TYR 130 0.840 39.497 49.627 25.441 -99.200 -91.000 HIS 134 0.900 49.063 47.601 38.853 -99.200 -91.000 HIS 147 0.900 60.578 72.477 13.820 -99.200 -91.000 PHE 163 1.000 69.005 52.333 4.992 -99.200 -91.000 PHE 164 1.000 65.539 50.078 7.949 -99.200 -91.000 TYR 180 0.840 72.422 53.092 17.570 -99.200 -91.000 HIS 202 0.900 81.687 68.932 18.331 -99.200 -91.000 PHE 209 1.000 79.591 54.247 21.576 -99.200 -91.000 PHE 231 1.000 85.883 70.546 14.083 -99.200 -91.000 TRP 270 1.040 67.281 65.791 7.631 -99.200 -91.000 TRP6 270 1.020 68.908 67.472 7.820 -99.200 -91.000 HIS 295 0.900 63.259 62.094 26.197 -99.200 -91.000 PHE 301 1.000 61.786 50.373 42.989 -99.200 -91.000 TYR 310 0.840 53.013 51.073 37.080 -99.200 -91.000 HIS 334 0.900 59.037 38.214 37.150 -99.200 -91.000 PHE 337 1.000 50.330 42.582 36.947 -99.200 -91.000 TYR 339 0.840 51.220 40.706 44.468 -99.200 -91.000 TYR 347 0.840 67.503 51.718 33.216 -99.200 -91.000 PHE 355 1.000 75.169 44.504 14.977 -99.200 -91.000 HIS 357 0.900 80.139 47.197 7.582 -99.200 -91.000 HIS 372 0.900 82.913 62.480 37.732 -99.200 -91.000 TYR 374 0.840 85.903 53.375 40.264 -99.200 -91.000 TYR 382 0.840 96.158 46.029 32.483 -99.200 -91.000 PHE 386 1.000 93.973 41.568 17.740 -99.200 -91.000 TYR 390 0.840 89.037 37.714 6.375 -99.200 -91.000 HIS 391 0.900 91.355 41.943 7.249 -99.200 -91.000 HIS 417 0.900 85.131 51.070 26.823 -99.200 -91.000 PHE 430 1.000 85.604 38.474 26.865 -99.200 -91.000 PHE 443 1.000 87.811 39.867 31.887 -99.200 -91.000 HIS 450 0.900 96.507 30.550 18.971 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1greA1 VAL 18 HA -0.11 0.00 0.11 -0.75 4.13 3.38 1greA1 VAL 18 HB -0.02 -0.03 -0.03 -0.04 2.12 2.01 1greA1 VAL 18 HG13 0.00 0.00 -0.42 -0.04 0.97 0.51 1greA1 VAL 18 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.81 1greA1 ALA 19 H -0.16 0.32 0.19 -0.55 8.40 8.21 1greA1 ALA 19 HA -0.06 0.06 0.71 -0.75 4.34 4.30 1greA1 ALA 19 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 1greA1 SER 20 H -0.10 0.15 0.23 -0.55 8.46 8.18 1greA1 SER 20 HA 0.09 0.24 0.96 -0.75 4.49 5.03 1greA1 SER 20 HB2 0.00 0.04 -0.05 -0.04 3.95 3.90 1greA1 SER 20 HB3 -0.04 -0.04 0.08 -0.04 3.93 3.89 1greA1 TYR 21 H 0.21 0.54 0.34 -0.55 8.29 8.83 1greA1 TYR 21 HA 0.07 0.15 0.77 -0.75 4.56 4.80 1greA1 TYR 21 HB2 0.09 -0.01 -0.12 -0.04 3.06 2.98 1greA1 TYR 21 HB3 0.08 0.10 0.17 -0.04 2.98 3.29 1greA1 TYR 21 HD2 0.08 0.04 -0.30 -0.04 7.15 6.94 1greA1 TYR 21 HE2 0.17 -0.01 -0.15 -0.04 6.85 6.81 1greA1 ASP 22 H 0.23 0.60 0.38 -0.55 8.40 9.06 1greA1 ASP 22 HA 0.23 0.10 0.76 -0.75 4.63 4.98 1greA1 ASP 22 HB2 0.04 -0.04 0.10 -0.04 2.71 2.77 1greA1 ASP 22 HB3 0.26 0.03 0.07 -0.04 2.70 3.02 1greA1 TYR 23 H 0.30 0.37 0.17 -0.55 8.29 8.58 1greA1 TYR 23 HA 0.27 0.35 0.85 -0.75 4.56 5.27 1greA1 TYR 23 HB2 -0.06 0.01 -0.35 -0.04 3.06 2.62 1greA1 TYR 23 HB3 -0.04 -0.09 -0.00 -0.04 2.98 2.81 1greA1 TYR 23 HD2 0.15 0.12 -0.08 -0.04 7.15 7.29 1greA1 TYR 23 HE2 0.10 -0.02 -0.35 -0.04 6.85 6.54 1greA1 LEU 24 H 0.12 0.59 0.25 -0.55 8.37 8.79 1greA1 LEU 24 HA -0.20 0.17 0.91 -0.75 4.35 4.48 1greA1 LEU 24 HB2 0.07 0.10 -0.01 -0.04 1.64 1.76 1greA1 LEU 24 HB3 -0.06 -0.08 -0.16 -0.04 1.64 1.30 1greA1 LEU 24 HG 0.04 0.08 -0.23 -0.04 1.64 1.48 1greA1 LEU 24 HD13 0.08 -0.03 -0.37 -0.04 0.93 0.58 1greA1 LEU 24 HD23 -0.29 0.00 -0.14 -0.04 0.89 0.42 1greA1 VAL 25 H -0.27 0.67 0.27 -0.55 8.24 8.36 1greA1 VAL 25 HA -0.24 0.13 0.91 -0.75 4.13 4.17 1greA1 VAL 25 HB -0.22 0.05 0.17 -0.04 2.12 2.08 1greA1 VAL 25 HG13 -0.13 0.02 -0.09 -0.04 0.97 0.73 1greA1 VAL 25 HG23 -0.60 -0.00 -0.21 -0.04 0.95 0.10 1greA1 ILE 26 H -0.10 0.82 0.33 -0.55 8.25 8.75 1greA1 ILE 26 HA -0.15 0.11 0.98 -0.75 4.18 4.37 1greA1 ILE 26 HB -0.08 -0.11 0.30 -0.04 1.89 1.96 1greA1 ILE 26 HG12 -0.21 0.01 -0.13 -0.04 1.49 1.12 1greA1 ILE 26 HG13 -0.13 0.08 -0.15 -0.04 1.21 0.97 1greA1 ILE 26 HG23 -0.16 -0.01 -0.07 -0.04 0.93 0.65 1greA1 ILE 26 HD13 -0.31 0.01 -0.13 -0.04 0.88 0.41 1greA1 GLY 27 H -0.10 0.63 0.14 -0.55 8.43 8.55 1greA1 GLY 27 HA2 -0.05 -0.07 0.42 -0.51 4.01 3.81 1greA1 GLY 27 HA3 -0.04 0.21 0.70 -0.51 4.01 4.37 1greA1 GLY 28 H -0.04 0.10 0.10 -0.55 8.43 8.05 1greA1 GLY 28 HA2 -0.07 0.26 0.61 -0.51 4.01 4.31 1greA1 GLY 28 HA3 -0.05 0.06 0.28 -0.51 4.01 3.79 1greA1 GLY 29 H -0.05 0.20 -0.34 -0.55 8.43 7.70 1greA1 GLY 29 HA2 -0.10 0.17 0.42 -0.51 4.01 3.98 1greA1 GLY 29 HA3 -0.05 -0.07 0.30 -0.51 4.01 3.68 1greA1 SER 30 H -0.07 0.06 0.15 -0.55 8.46 8.05 1greA1 SER 30 HA -0.11 0.17 0.28 -0.75 4.49 4.08 1greA1 SER 30 HB2 -0.03 -0.16 0.20 -0.04 3.95 3.93 1greA1 SER 30 HB3 -0.03 0.15 -0.00 -0.04 3.93 4.00 1greA1 GLY 31 H -0.02 -0.02 -0.09 -0.55 8.43 7.76 1greA1 GLY 31 HA2 0.01 0.19 0.11 -0.51 4.01 3.81 1greA1 GLY 31 HA3 0.01 0.03 0.17 -0.51 4.01 3.71 1greA1 GLY 32 H -0.02 -0.05 -0.27 -0.55 8.43 7.54 1greA1 GLY 32 HA2 -0.03 0.07 0.32 -0.51 4.01 3.86 1greA1 GLY 32 HA3 -0.05 0.34 0.25 -0.51 4.01 4.05 1greA1 LEU 33 H -0.06 0.58 -0.14 -0.55 8.37 8.21 1greA1 LEU 33 HA -0.03 0.09 0.34 -0.75 4.35 3.99 1greA1 LEU 33 HB2 -0.09 -0.03 -0.05 -0.04 1.64 1.43 1greA1 LEU 33 HB3 -0.02 0.04 -0.11 -0.04 1.64 1.51 1greA1 LEU 33 HG -0.10 -0.00 -0.30 -0.04 1.64 1.20 1greA1 LEU 33 HD13 -0.26 -0.06 -0.08 -0.04 0.93 0.49 1greA1 LEU 33 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.77 1greA1 ALA 34 H -0.02 0.43 -0.22 -0.55 8.40 8.05 1greA1 ALA 34 HA 0.02 0.05 0.40 -0.75 4.34 4.06 1greA1 ALA 34 HB3 0.01 0.00 0.07 -0.04 1.41 1.46 1greA1 SER 35 H 0.03 0.43 -0.24 -0.55 8.46 8.14 1greA1 SER 35 HA 0.08 0.12 0.28 -0.75 4.49 4.22 1greA1 SER 35 HB2 0.09 0.02 0.11 -0.04 3.95 4.12 1greA1 SER 35 HB3 0.13 -0.01 -0.00 -0.04 3.93 4.01 1greA1 ALA 36 H 0.04 0.50 -0.16 -0.55 8.40 8.23 1greA1 ALA 36 HA 0.18 0.03 0.28 -0.75 4.34 4.08 1greA1 ALA 36 HB3 -0.03 0.00 -0.03 -0.04 1.41 1.32 1greA1 ARG 37 H 0.02 0.51 -0.22 -0.55 8.46 8.21 1greA1 ARG 37 HA -0.00 0.09 0.36 -0.75 4.34 4.03 1greA1 ARG 37 HB2 0.02 0.04 0.07 -0.04 1.90 1.98 1greA1 ARG 37 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.72 1greA1 ARG 37 HG2 0.00 0.05 -0.07 -0.04 1.67 1.61 1greA1 ARG 37 HG3 0.01 0.07 0.03 -0.04 1.67 1.75 1greA1 ARG 37 HD2 0.07 -0.08 -0.13 -0.04 3.22 3.03 1greA1 ARG 37 HD3 0.06 -0.07 -0.15 -0.04 3.22 3.02 1greA1 ARG 38 H 0.00 0.40 -0.30 -0.55 8.46 8.01 1greA1 ARG 38 HA -0.05 0.05 0.49 -0.75 4.34 4.09 1greA1 ARG 38 HB2 -0.01 -0.01 0.10 -0.04 1.90 1.93 1greA1 ARG 38 HB3 -0.05 0.06 0.16 -0.04 1.80 1.93 1greA1 ARG 38 HG2 -0.16 -0.01 0.02 -0.04 1.67 1.48 1greA1 ARG 38 HG3 -0.36 0.00 -0.17 -0.04 1.67 1.10 1greA1 ARG 38 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.12 1greA1 ARG 38 HD3 -0.10 0.02 0.04 -0.04 3.22 3.14 1greA1 ALA 39 H -0.03 0.56 -0.12 -0.55 8.40 8.27 1greA1 ALA 39 HA -0.22 0.02 0.31 -0.75 4.34 3.70 1greA1 ALA 39 HB3 -0.36 0.01 0.01 -0.04 1.41 1.03 1greA1 ALA 40 H -0.06 0.57 -0.19 -0.55 8.40 8.17 1greA1 ALA 40 HA -0.09 0.24 0.49 -0.75 4.34 4.23 1greA1 ALA 40 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1greA1 GLU 41 H -0.05 0.36 -0.31 -0.55 8.60 8.04 1greA1 GLU 41 HA -0.01 0.04 0.37 -0.75 4.29 3.94 1greA1 GLU 41 HB2 -0.04 0.08 0.01 -0.04 2.09 2.09 1greA1 GLU 41 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.93 1greA1 GLU 41 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.29 1greA1 GLU 41 HG3 -0.02 0.35 0.16 -0.04 2.34 2.79 1greA1 LEU 42 H -0.10 0.33 -0.47 -0.55 8.37 7.58 1greA1 LEU 42 HA -0.02 0.07 0.68 -0.75 4.35 4.34 1greA1 LEU 42 HB2 -0.08 0.02 0.08 -0.04 1.64 1.62 1greA1 LEU 42 HB3 -0.00 0.06 0.07 -0.04 1.64 1.72 1greA1 LEU 42 HG -0.13 0.11 -0.08 -0.04 1.64 1.50 1greA1 LEU 42 HD13 -0.28 -0.05 -0.24 -0.04 0.93 0.33 1greA1 LEU 42 HD23 0.00 0.00 -0.06 -0.04 0.89 0.79 1greA1 GLY 43 H -0.07 0.48 -0.36 -0.55 8.43 7.94 1greA1 GLY 43 HA2 -0.02 0.01 0.26 -0.51 4.01 3.75 1greA1 GLY 43 HA3 -0.01 0.11 0.73 -0.51 4.01 4.33 1greA1 ALA 44 H -0.25 0.39 -0.07 -0.55 8.40 7.93 1greA1 ALA 44 HA -0.17 0.03 0.40 -0.75 4.34 3.84 1greA1 ALA 44 HB3 -0.87 -0.04 -0.21 -0.04 1.41 0.25 1greA1 ARG 45 H -0.00 0.09 0.19 -0.55 8.46 8.19 1greA1 ARG 45 HA 0.06 0.21 0.78 -0.75 4.34 4.64 1greA1 ARG 45 HB2 0.04 0.10 0.16 -0.04 1.90 2.17 1greA1 ARG 45 HB3 0.08 -0.13 0.32 -0.04 1.80 2.02 1greA1 ARG 45 HG2 0.01 0.01 0.10 -0.04 1.67 1.75 1greA1 ARG 45 HG3 0.28 -0.07 -0.01 -0.04 1.67 1.84 1greA1 ARG 45 HD2 0.12 0.12 0.16 -0.04 3.22 3.57 1greA1 ARG 45 HD3 0.05 -0.01 0.08 -0.04 3.22 3.30 1greA1 ALA 46 H 0.06 0.35 0.17 -0.55 8.40 8.44 1greA1 ALA 46 HA 0.08 0.32 1.06 -0.75 4.34 5.05 1greA1 ALA 46 HB3 0.03 -0.01 -0.08 -0.04 1.41 1.30 1greA1 ALA 47 H -0.24 0.49 0.37 -0.55 8.40 8.47 1greA1 ALA 47 HA -0.25 0.25 0.86 -0.75 4.34 4.45 1greA1 ALA 47 HB3 -0.91 -0.01 -0.07 -0.04 1.41 0.38 1greA1 VAL 48 H -0.18 0.76 0.29 -0.55 8.24 8.56 1greA1 VAL 48 HA -0.18 0.19 0.95 -0.75 4.13 4.33 1greA1 VAL 48 HB -0.10 0.03 0.07 -0.04 2.12 2.08 1greA1 VAL 48 HG13 -0.09 -0.03 -0.39 -0.04 0.97 0.42 1greA1 VAL 48 HG23 -0.10 -0.00 -0.20 -0.04 0.95 0.61 1greA1 VAL 49 H -0.19 0.79 0.29 -0.55 8.24 8.59 1greA1 VAL 49 HA -0.18 0.34 0.91 -0.75 4.13 4.45 1greA1 VAL 49 HB -0.18 -0.18 0.18 -0.04 2.12 1.90 1greA1 VAL 49 HG13 -0.17 0.02 -0.23 -0.04 0.97 0.54 1greA1 VAL 49 HG23 -0.29 0.03 -0.16 -0.04 0.95 0.49 1greA1 GLU 50 H -0.10 0.78 0.30 -0.55 8.60 9.04 1greA1 GLU 50 HA -0.05 -0.05 0.90 -0.75 4.29 4.33 1greA1 GLU 50 HB2 -0.05 -0.06 -0.17 -0.04 2.09 1.77 1greA1 GLU 50 HB3 -0.05 0.14 -0.08 -0.04 1.99 1.96 1greA1 GLU 50 HG2 -0.01 0.04 -0.42 -0.04 2.34 1.91 1greA1 GLU 50 HG3 -0.01 0.07 -0.49 -0.04 2.34 1.87 1greA1 SER 51 H 0.01 0.03 0.13 -0.55 8.46 8.09 1greA1 SER 51 HA -0.10 0.08 0.79 -0.75 4.49 4.50 1greA1 SER 51 HB2 -0.16 0.02 -0.05 -0.04 3.95 3.71 1greA1 SER 51 HB3 0.01 0.10 -0.33 -0.04 3.93 3.67 1greA1 HIS 52 H 0.07 -0.12 -0.17 -0.55 8.41 7.65 1greA1 HIS 52 HA 0.00 0.30 0.88 -0.75 4.63 5.05 1greA1 HIS 52 HB2 -0.00 -0.10 0.15 -0.04 3.26 3.27 1greA1 HIS 52 HB3 0.00 0.06 0.14 -0.04 3.20 3.36 1greA1 HIS 52 HD2 0.01 0.04 -0.00 -0.04 6.97 6.98 1greA1 HIS 52 HE1 0.05 0.01 -0.08 -0.04 7.75 7.69 1greA1 LYS 53 H 0.13 0.11 0.13 -0.55 8.42 8.24 1greA1 LYS 53 HA 0.02 0.29 0.97 -0.75 4.32 4.85 1greA1 LYS 53 HB2 0.02 -0.07 -0.01 -0.04 1.87 1.76 1greA1 LYS 53 HB3 0.01 0.10 0.03 -0.04 1.79 1.90 1greA1 LYS 53 HG2 0.06 0.01 -0.29 -0.04 1.46 1.19 1greA1 LYS 53 HG3 0.06 -0.04 -0.02 -0.04 1.46 1.42 1greA1 LYS 53 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1greA1 LYS 53 HD3 0.02 0.05 -0.04 -0.04 1.68 1.67 1greA1 LYS 53 HE2 0.03 0.04 -0.04 -0.04 2.99 2.98 1greA1 LYS 53 HE3 0.05 -0.05 -0.04 -0.04 2.99 2.91 1greA1 LEU 54 H 0.00 0.22 0.17 -0.55 8.37 8.22 1greA1 LEU 54 HA -0.03 0.04 0.39 -0.75 4.35 4.00 1greA1 LEU 54 HB2 0.03 0.07 0.08 -0.04 1.64 1.77 1greA1 LEU 54 HB3 -0.00 0.02 0.02 -0.04 1.64 1.64 1greA1 LEU 54 HG -0.01 -0.03 0.04 -0.04 1.64 1.60 1greA1 LEU 54 HD13 0.01 0.04 -0.03 -0.04 0.93 0.91 1greA1 LEU 54 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 1greA1 GLY 55 H -0.13 0.59 0.30 -0.55 8.43 8.65 1greA1 GLY 55 HA2 -0.40 0.01 0.36 -0.51 4.01 3.47 1greA1 GLY 55 HA3 -0.18 0.21 0.72 -0.51 4.01 4.26 1greA1 GLY 56 H -0.06 0.47 -0.30 -0.55 8.43 7.99 1greA1 GLY 56 HA2 -0.03 0.18 0.27 -0.51 4.01 3.92 1greA1 GLY 56 HA3 -0.05 -0.18 0.33 -0.51 4.01 3.59 1greA1 THR 57 H -0.03 0.06 0.22 -0.55 8.28 7.98 1greA1 THR 57 HA -0.02 0.13 0.39 -0.75 4.39 4.13 1greA1 THR 57 HB 0.00 -0.10 0.15 -0.04 4.32 4.33 1greA1 THR 57 HG23 0.03 0.02 -0.16 -0.04 1.22 1.07 1greA1 CYS 58 H -0.05 0.04 0.06 -0.55 8.50 8.00 1greA1 CYS 58 HA -0.03 -0.15 0.41 -0.75 4.58 4.06 1greA1 CYS 58 HB2 -0.05 -0.14 0.22 -0.04 2.97 2.95 1greA1 CYS 58 HB3 -0.11 0.20 0.18 -0.04 2.97 3.19 1greA1 VAL 59 H -0.11 0.34 -0.33 -0.55 8.24 7.59 1greA1 VAL 59 HA -0.11 0.05 0.52 -0.75 4.13 3.84 1greA1 VAL 59 HB -0.11 -0.04 -0.04 -0.04 2.12 1.90 1greA1 VAL 59 HG13 -0.07 0.03 -0.18 -0.04 0.97 0.71 1greA1 VAL 59 HG23 -0.15 0.01 0.02 -0.04 0.95 0.78 1greA1 ASN 60 H -0.08 0.35 -0.12 -0.55 8.53 8.13 1greA1 ASN 60 HA -0.11 0.18 0.67 -0.75 4.76 4.75 1greA1 ASN 60 HB2 -0.04 -0.01 0.02 -0.04 2.88 2.81 1greA1 ASN 60 HB3 -0.03 0.03 -0.03 -0.04 2.79 2.71 1greA1 ASN 60 HD21 -0.03 0.22 -0.29 -0.04 7.03 6.88 1greA1 ASN 60 HD22 -0.05 0.19 -0.07 -0.04 7.74 7.77 1greA1 VAL 61 H -0.09 0.20 0.02 -0.55 8.24 7.83 1greA1 VAL 61 HA -0.41 0.28 0.72 -0.75 4.13 3.96 1greA1 VAL 61 HB 0.22 -0.03 0.16 -0.04 2.12 2.43 1greA1 VAL 61 HG13 0.06 0.01 -0.23 -0.04 0.97 0.78 1greA1 VAL 61 HG23 0.03 -0.04 -0.03 -0.04 0.95 0.87 1greA1 GLY 62 H -0.18 0.21 -0.23 -0.55 8.43 7.69 1greA1 GLY 62 HA2 0.10 0.18 0.85 -0.51 4.01 4.63 1greA1 GLY 62 HA3 0.02 -0.16 0.24 -0.51 4.01 3.61 1greA1 CYS 63 H 0.01 0.02 0.16 -0.55 8.50 8.14 1greA1 CYS 63 HA 0.03 0.01 0.37 -0.75 4.58 4.24 1greA1 CYS 63 HB2 -0.02 0.07 0.18 -0.04 2.97 3.16 1greA1 CYS 63 HB3 -0.00 0.05 0.06 -0.04 2.97 3.03 1greA1 VAL 64 H -0.07 0.53 0.10 -0.55 8.24 8.25 1greA1 VAL 64 HA -0.02 0.00 0.55 -0.75 4.13 3.92 1greA1 VAL 64 HB -0.14 0.22 0.23 -0.04 2.12 2.39 1greA1 VAL 64 HG13 -0.15 0.00 -0.11 -0.04 0.97 0.67 1greA1 VAL 64 HG23 -0.06 -0.02 0.02 -0.04 0.95 0.84 1greA1 PRO 65 HA -0.03 0.06 0.46 -0.51 4.44 4.42 1greA1 PRO 65 HB2 -0.88 0.03 -0.11 -0.04 2.28 1.28 1greA1 PRO 65 HB3 -0.29 0.10 0.05 -0.04 2.02 1.83 1greA1 PRO 65 HG2 -0.95 -0.03 -0.22 -0.04 2.03 0.79 1greA1 PRO 65 HG3 -0.56 0.28 -0.30 -0.04 2.03 1.41 1greA1 PRO 65 HD2 -0.21 -0.11 -0.24 -0.04 3.68 3.08 1greA1 PRO 65 HD3 -0.21 0.43 0.06 -0.04 3.65 3.89 1greA1 LYS 66 H -0.02 0.56 -0.33 -0.55 8.42 8.08 1greA1 LYS 66 HA 0.41 0.04 0.40 -0.75 4.32 4.42 1greA1 LYS 66 HB2 0.30 0.00 -0.02 -0.04 1.87 2.11 1greA1 LYS 66 HB3 0.09 0.07 0.04 -0.04 1.79 1.95 1greA1 LYS 66 HG2 0.16 0.01 -0.03 -0.04 1.46 1.56 1greA1 LYS 66 HG3 0.14 -0.09 -0.07 -0.04 1.46 1.40 1greA1 LYS 66 HD2 -0.05 0.03 -0.53 -0.04 1.69 1.10 1greA1 LYS 66 HD3 0.07 -0.02 -0.08 -0.04 1.68 1.61 1greA1 LYS 66 HE2 -0.02 0.13 0.01 -0.04 2.99 3.08 1greA1 LYS 66 HE3 -0.24 -0.02 -0.03 -0.04 2.99 2.66 1greA1 LYS 67 H -0.01 0.56 -0.03 -0.55 8.42 8.39 1greA1 LYS 67 HA -0.16 -0.03 0.35 -0.75 4.32 3.73 1greA1 LYS 67 HB2 -0.22 0.02 0.17 -0.04 1.87 1.80 1greA1 LYS 67 HB3 -0.03 0.11 0.15 -0.04 1.79 1.98 1greA1 LYS 67 HG2 -0.12 -0.01 -0.01 -0.04 1.46 1.27 1greA1 LYS 67 HG3 -0.01 -0.00 -0.13 -0.04 1.46 1.27 1greA1 LYS 67 HD2 -0.60 -0.03 0.08 -0.04 1.69 1.10 1greA1 LYS 67 HD3 -1.07 -0.03 0.02 -0.04 1.68 0.55 1greA1 LYS 67 HE2 0.12 0.02 -0.02 -0.04 2.99 3.08 1greA1 LYS 67 HE3 -0.45 -0.03 -0.02 -0.04 2.99 2.45 1greA1 VAL 68 H 0.07 0.55 -0.11 -0.55 8.24 8.21 1greA1 VAL 68 HA 0.07 0.01 0.54 -0.75 4.13 4.00 1greA1 VAL 68 HB 0.08 0.12 0.12 -0.04 2.12 2.40 1greA1 VAL 68 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.83 1greA1 VAL 68 HG23 0.15 0.05 0.04 -0.04 0.95 1.15 1greA1 MET 69 H 0.15 0.49 -0.18 -0.55 8.47 8.38 1greA1 MET 69 HA 0.01 0.02 0.48 -0.75 4.52 4.27 1greA1 MET 69 HB2 0.29 0.11 0.16 -0.04 2.15 2.66 1greA1 MET 69 HB3 0.18 -0.05 0.02 -0.04 2.03 2.14 1greA1 MET 69 HG2 0.27 0.28 0.08 -0.04 2.63 3.21 1greA1 MET 69 HG3 0.33 -0.02 -0.04 -0.04 2.56 2.78 1greA1 MET 69 HE3 -0.71 -0.00 -0.06 -0.04 2.10 1.29 1greA1 TRP 70 H 0.27 0.55 -0.13 -0.55 7.97 8.11 1greA1 TRP 70 HA 0.08 0.05 0.48 -0.75 4.62 4.48 1greA1 TRP 70 HB2 -0.01 0.02 0.08 -0.04 3.23 3.29 1greA1 TRP 70 HB3 -0.12 0.06 0.17 -0.04 3.23 3.30 1greA1 TRP 70 HD1 -0.05 0.09 -0.05 -0.04 7.22 7.17 1greA1 TRP 70 HE1 -0.60 0.40 -0.36 -0.04 10.20 9.60 1greA1 TRP 70 HE3 -0.08 0.10 -0.11 -0.04 7.59 7.46 1greA1 TRP 70 HZ2 -0.00 0.01 0.02 -0.04 7.44 7.42 1greA1 TRP 70 HZ3 0.08 -0.00 -0.04 -0.04 7.13 7.12 1greA1 TRP 70 HH2 0.13 -0.11 -0.00 -0.04 7.19 7.17 1greA1 ASN 71 H 0.20 0.61 -0.07 -0.55 8.53 8.73 1greA1 ASN 71 HA -0.13 -0.04 0.38 -0.75 4.76 4.22 1greA1 ASN 71 HB2 0.06 0.15 0.16 -0.04 2.88 3.21 1greA1 ASN 71 HB3 0.05 -0.04 0.01 -0.04 2.79 2.77 1greA1 ASN 71 HD21 0.11 -0.08 -0.04 -0.04 7.03 6.98 1greA1 ASN 71 HD22 0.07 0.00 -0.01 -0.04 7.74 7.76 1greA1 THR 72 H -0.02 0.36 -0.45 -0.55 8.28 7.63 1greA1 THR 72 HA -0.06 0.01 0.49 -0.75 4.39 4.07 1greA1 THR 72 HB -0.12 0.17 0.17 -0.04 4.32 4.50 1greA1 THR 72 HG23 -0.18 -0.02 -0.05 -0.04 1.22 0.92 1greA1 ALA 73 H -0.13 0.55 -0.02 -0.55 8.40 8.26 1greA1 ALA 73 HA -0.26 0.07 0.36 -0.75 4.34 3.75 1greA1 ALA 73 HB3 -0.15 0.03 0.14 -0.04 1.41 1.38 1greA1 VAL 74 H -0.40 0.57 -0.27 -0.55 8.24 7.60 1greA1 VAL 74 HA -0.55 -0.01 0.32 -0.75 4.13 3.14 1greA1 VAL 74 HB -0.49 0.16 0.15 -0.04 2.12 1.89 1greA1 VAL 74 HG13 -0.46 -0.03 -0.10 -0.04 0.97 0.34 1greA1 VAL 74 HG23 -1.39 0.00 -0.01 -0.04 0.95 -0.49 1greA1 HIS 75 H -0.10 0.41 -0.27 -0.55 8.41 7.91 1greA1 HIS 75 HA -0.06 -0.04 0.45 -0.75 4.63 4.22 1greA1 HIS 75 HB2 -0.13 0.15 0.22 -0.04 3.26 3.46 1greA1 HIS 75 HB3 -0.11 0.01 -0.11 -0.04 3.20 2.94 1greA1 HIS 75 HD2 -0.05 0.06 0.01 -0.04 6.97 6.94 1greA1 HIS 75 HE1 -0.06 -0.01 -0.00 -0.04 7.75 7.63 1greA1 SER 76 H -0.17 0.39 -0.22 -0.55 8.46 7.91 1greA1 SER 76 HA -0.18 -0.01 0.49 -0.75 4.49 4.04 1greA1 SER 76 HB2 -0.25 -0.07 0.11 -0.04 3.95 3.70 1greA1 SER 76 HB3 -0.27 0.07 0.11 -0.04 3.93 3.80 1greA1 GLU 77 H -0.36 0.43 -0.05 -0.55 8.60 8.08 1greA1 GLU 77 HA -0.28 0.09 0.49 -0.75 4.29 3.84 1greA1 GLU 77 HB2 -0.61 0.05 0.13 -0.04 2.09 1.61 1greA1 GLU 77 HB3 -0.25 -0.07 -0.11 -0.04 1.99 1.52 1greA1 GLU 77 HG2 -0.13 0.03 0.02 -0.04 2.34 2.21 1greA1 GLU 77 HG3 -0.33 0.12 0.06 -0.04 2.34 2.15 1greA1 PHE 78 H -0.37 0.59 -0.03 -0.55 8.34 7.98 1greA1 PHE 78 HA 0.03 -0.00 0.56 -0.75 4.62 4.45 1greA1 PHE 78 HB2 -0.24 0.10 0.17 -0.04 3.15 3.13 1greA1 PHE 78 HB3 -0.12 -0.04 0.04 -0.04 3.06 2.90 1greA1 PHE 78 HD2 -0.14 0.02 -0.03 -0.04 7.28 7.08 1greA1 PHE 78 HE2 -0.39 -0.05 -0.03 -0.04 7.38 6.87 1greA1 PHE 78 HZ -0.30 -0.12 -0.00 -0.04 7.32 6.85 1greA1 MET 79 H -0.06 0.62 -0.21 -0.55 8.47 8.28 1greA1 MET 79 HA 0.01 -0.06 0.39 -0.75 4.52 4.10 1greA1 MET 79 HB2 -0.07 -0.08 0.14 -0.04 2.15 2.10 1greA1 MET 79 HB3 -0.12 0.22 0.22 -0.04 2.03 2.31 1greA1 MET 79 HG2 -0.01 0.05 -0.11 -0.04 2.63 2.51 1greA1 MET 79 HG3 -0.07 -0.13 0.12 -0.04 2.56 2.44 1greA1 MET 79 HE3 -0.08 0.06 0.03 -0.04 2.10 2.07 1greA1 HIS 80 H -0.10 0.44 -0.52 -0.55 8.41 7.68 1greA1 HIS 80 HA 0.08 0.07 0.56 -0.75 4.63 4.59 1greA1 HIS 80 HB2 0.09 0.12 0.10 -0.04 3.26 3.53 1greA1 HIS 80 HB3 0.08 -0.11 0.11 -0.04 3.20 3.23 1greA1 HIS 80 HD2 -0.02 -0.07 0.06 -0.04 6.97 6.91 1greA1 HIS 80 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70 1greA1 ASP 81 H 0.27 0.69 -0.12 -0.55 8.40 8.69 1greA1 ASP 81 HA 0.24 0.05 0.79 -0.75 4.63 4.96 1greA1 ASP 81 HB2 0.43 0.11 0.09 -0.04 2.71 3.30 1greA1 ASP 81 HB3 0.38 -0.06 0.14 -0.04 2.70 3.12 1greA1 HIS 82 H 0.31 0.32 -0.35 -0.55 8.41 8.14 1greA1 HIS 82 HA 0.19 0.03 0.27 -0.75 4.63 4.37 1greA1 HIS 82 HB2 0.08 0.14 0.16 -0.04 3.26 3.60 1greA1 HIS 82 HB3 0.12 0.01 -0.02 -0.04 3.20 3.27 1greA1 HIS 82 HD2 -0.11 -0.00 -0.08 -0.04 6.97 6.74 1greA1 HIS 82 HE1 -0.25 -0.03 -0.02 -0.04 7.75 7.41 1greA1 ALA 83 H 0.21 0.16 -0.24 -0.55 8.40 7.99 1greA1 ALA 83 HA 0.12 0.45 0.40 -0.75 4.34 4.56 1greA1 ALA 83 HB3 0.10 -0.01 0.06 -0.04 1.41 1.51 1greA1 ASP 84 H 0.11 0.11 -0.21 -0.55 8.40 7.86 1greA1 ASP 84 HA -0.02 0.02 0.41 -0.75 4.63 4.29 1greA1 ASP 84 HB2 0.06 0.13 0.17 -0.04 2.71 3.03 1greA1 ASP 84 HB3 -0.16 0.23 0.10 -0.04 2.70 2.82 1greA1 TYR 85 H 0.20 0.32 -0.51 -0.55 8.29 7.76 1greA1 TYR 85 HA -0.02 0.14 0.75 -0.75 4.56 4.68 1greA1 TYR 85 HB2 0.09 0.09 0.06 -0.04 3.06 3.26 1greA1 TYR 85 HB3 0.19 -0.07 0.13 -0.04 2.98 3.19 1greA1 TYR 85 HD2 0.00 0.05 0.00 -0.04 7.15 7.16 1greA1 TYR 85 HE2 -0.42 -0.03 -0.01 -0.04 6.85 6.35 1greA1 GLY 86 H 0.00 0.54 -0.34 -0.55 8.43 8.08 1greA1 GLY 86 HA2 -0.12 -0.02 0.27 -0.51 4.01 3.62 1greA1 GLY 86 HA3 -0.24 0.07 0.59 -0.51 4.01 3.92 1greA1 PHE 87 H 0.05 0.38 -0.01 -0.55 8.34 8.21 1greA1 PHE 87 HA -0.04 0.17 0.82 -0.75 4.62 4.82 1greA1 PHE 87 HB2 -0.71 0.09 -0.12 -0.04 3.15 2.37 1greA1 PHE 87 HB3 -0.11 0.04 -0.00 -0.04 3.06 2.95 1greA1 PHE 87 HD2 -0.14 0.02 -0.09 -0.04 7.28 7.04 1greA1 PHE 87 HE2 -0.04 -0.03 -0.03 -0.04 7.38 7.24 1greA1 PHE 87 HZ -0.03 -0.06 -0.03 -0.04 7.32 7.16 1greA1 PRO 88 HA 0.11 0.08 0.51 -0.51 4.44 4.63 1greA1 PRO 88 HB2 0.13 0.09 -0.01 -0.04 2.28 2.45 1greA1 PRO 88 HB3 0.09 -0.01 0.09 -0.04 2.02 2.15 1greA1 PRO 88 HG2 0.14 0.00 0.06 -0.04 2.03 2.19 1greA1 PRO 88 HG3 0.09 0.04 0.04 -0.04 2.03 2.16 1greA1 PRO 88 HD2 0.37 0.06 0.17 -0.04 3.68 4.25 1greA1 PRO 88 HD3 0.16 0.19 0.20 -0.04 3.65 4.16 1greA1 SER 89 H 0.11 0.09 0.15 -0.55 8.46 8.26 1greA1 SER 89 HA 0.17 0.02 0.49 -0.75 4.49 4.42 1greA1 SER 89 HB2 0.09 -0.02 0.15 -0.04 3.95 4.13 1greA1 SER 89 HB3 0.08 -0.01 -0.01 -0.04 3.93 3.94 1greA1 CYS 90 H 0.12 0.21 0.23 -0.55 8.50 8.50 1greA1 CYS 90 HA 0.03 0.05 0.74 -0.75 4.58 4.65 1greA1 CYS 90 HB2 -0.06 0.06 0.20 -0.04 2.97 3.12 1greA1 CYS 90 HB3 -0.02 0.03 0.08 -0.04 2.97 3.02 1greA1 GLU 91 H 0.03 0.11 0.09 -0.55 8.60 8.28 1greA1 GLU 91 HA 0.05 0.18 0.47 -0.75 4.29 4.23 1greA1 GLU 91 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 1greA1 GLU 91 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 1greA1 GLU 91 HG2 0.03 -0.06 -0.14 -0.04 2.34 2.12 1greA1 GLU 91 HG3 0.03 -0.05 -0.77 -0.04 2.34 1.51 1greA1 GLY 92 H 0.03 0.07 -0.08 -0.55 8.43 7.91 1greA1 GLY 92 HA2 0.05 0.39 0.82 -0.51 4.01 4.76 1greA1 GLY 92 HA3 0.04 -0.16 0.23 -0.51 4.01 3.61 1greA1 LYS 93 H 0.04 0.10 0.12 -0.55 8.42 8.13 1greA1 LYS 93 HA 0.09 0.07 0.57 -0.75 4.32 4.30 1greA1 LYS 93 HB2 0.05 0.07 0.08 -0.04 1.87 2.03 1greA1 LYS 93 HB3 0.03 -0.02 0.15 -0.04 1.79 1.91 1greA1 LYS 93 HG2 0.01 -0.05 -0.07 -0.04 1.46 1.31 1greA1 LYS 93 HG3 0.00 0.04 -0.12 -0.04 1.46 1.34 1greA1 LYS 93 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1greA1 LYS 93 HD3 0.01 -0.00 0.05 -0.04 1.68 1.70 1greA1 LYS 93 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1greA1 LYS 93 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1greA1 PHE 94 H 0.24 0.23 0.26 -0.55 8.34 8.52 1greA1 PHE 94 HA 0.00 0.02 0.45 -0.75 4.62 4.34 1greA1 PHE 94 HB2 0.02 0.11 0.15 -0.04 3.15 3.40 1greA1 PHE 94 HB3 0.07 0.09 0.21 -0.04 3.06 3.38 1greA1 PHE 94 HD2 0.09 0.05 -0.02 -0.04 7.28 7.36 1greA1 PHE 94 HE2 0.14 -0.03 -0.08 -0.04 7.38 7.37 1greA1 PHE 94 HZ -0.29 -0.03 -0.08 -0.04 7.32 6.89 1greA1 ASN 95 H -0.52 0.17 0.16 -0.55 8.53 7.80 1greA1 ASN 95 HA -0.28 0.20 1.07 -0.75 4.76 4.99 1greA1 ASN 95 HB2 -0.14 0.16 0.02 -0.04 2.88 2.87 1greA1 ASN 95 HB3 -0.22 -0.03 0.22 -0.04 2.79 2.72 1greA1 ASN 95 HD21 -0.06 0.01 0.01 -0.04 7.03 6.95 1greA1 ASN 95 HD22 -0.08 0.07 0.03 -0.04 7.74 7.72 1greA1 TRP 96 H -0.16 0.28 0.10 -0.55 7.97 7.64 1greA1 TRP 96 HA -0.43 0.08 0.32 -0.75 4.62 3.83 1greA1 TRP 96 HB2 0.01 0.07 0.03 -0.04 3.23 3.30 1greA1 TRP 96 HB3 -0.10 -0.02 0.06 -0.04 3.23 3.13 1greA1 TRP 96 HD1 -0.05 0.12 -0.58 -0.04 7.22 6.67 1greA1 TRP 96 HE1 -0.09 0.47 -0.25 -0.04 10.20 10.29 1greA1 TRP 96 HE3 0.37 0.03 -0.09 -0.04 7.59 7.85 1greA1 TRP 96 HZ2 -0.51 0.13 -0.07 -0.04 7.44 6.95 1greA1 TRP 96 HZ3 0.07 0.03 -0.10 -0.04 7.13 7.09 1greA1 TRP 96 HH2 -0.28 -0.04 -0.08 -0.04 7.19 6.75 1greA1 ARG 97 H 0.04 0.11 -0.08 -0.55 8.46 7.98 1greA1 ARG 97 HA 0.11 0.18 0.61 -0.75 4.34 4.49 1greA1 ARG 97 HB2 0.06 -0.01 0.19 -0.04 1.90 2.10 1greA1 ARG 97 HB3 0.13 0.30 0.16 -0.04 1.80 2.36 1greA1 ARG 97 HG2 0.01 -0.06 0.09 -0.04 1.67 1.67 1greA1 ARG 97 HG3 0.00 -0.01 -0.01 -0.04 1.67 1.61 1greA1 ARG 97 HD2 0.02 0.05 0.06 -0.04 3.22 3.30 1greA1 ARG 97 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 1greA1 VAL 98 H -0.12 0.20 -0.38 -0.55 8.24 7.39 1greA1 VAL 98 HA -0.05 0.07 0.39 -0.75 4.13 3.78 1greA1 VAL 98 HB -0.16 0.17 0.16 -0.04 2.12 2.25 1greA1 VAL 98 HG13 -0.07 0.00 -0.09 -0.04 0.97 0.77 1greA1 VAL 98 HG23 -0.08 -0.01 0.03 -0.04 0.95 0.85 1greA1 ILE 99 H -0.16 0.33 -0.04 -0.55 8.25 7.82 1greA1 ILE 99 HA -0.06 0.06 0.50 -0.75 4.18 3.91 1greA1 ILE 99 HB 0.00 0.01 0.08 -0.04 1.89 1.94 1greA1 ILE 99 HG12 -0.04 0.04 -0.03 -0.04 1.49 1.41 1greA1 ILE 99 HG13 -0.07 -0.06 -0.02 -0.04 1.21 1.03 1greA1 ILE 99 HG23 -0.15 0.05 -0.04 -0.04 0.93 0.74 1greA1 ILE 99 HD13 -0.04 -0.00 0.01 -0.04 0.88 0.80 1greA1 LYS 100 H -0.16 0.52 -0.17 -0.55 8.42 8.05 1greA1 LYS 100 HA -0.13 0.04 0.30 -0.75 4.32 3.77 1greA1 LYS 100 HB2 -0.15 0.05 0.04 -0.04 1.87 1.76 1greA1 LYS 100 HB3 0.04 0.00 0.11 -0.04 1.79 1.90 1greA1 LYS 100 HG2 0.04 -0.09 -0.40 -0.04 1.46 0.98 1greA1 LYS 100 HG3 0.06 -0.01 0.05 -0.04 1.46 1.51 1greA1 LYS 100 HD2 0.25 0.25 -0.04 -0.04 1.69 2.11 1greA1 LYS 100 HD3 0.11 -0.09 -0.07 -0.04 1.68 1.60 1greA1 LYS 100 HE2 0.10 -0.06 -0.02 -0.04 2.99 2.97 1greA1 LYS 100 HE3 0.14 0.14 -0.22 -0.04 2.99 3.00 1greA1 GLU 101 H -0.02 0.53 -0.24 -0.55 8.60 8.32 1greA1 GLU 101 HA 0.01 0.03 0.41 -0.75 4.29 3.98 1greA1 GLU 101 HB2 -0.01 0.13 0.18 -0.04 2.09 2.35 1greA1 GLU 101 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.92 1greA1 GLU 101 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 1greA1 GLU 101 HG3 0.02 0.01 0.07 -0.04 2.34 2.39 1greA1 LYS 102 H -0.03 0.38 -0.18 -0.55 8.42 8.04 1greA1 LYS 102 HA 0.00 0.04 0.52 -0.75 4.32 4.12 1greA1 LYS 102 HB2 -0.03 0.07 0.16 -0.04 1.87 2.02 1greA1 LYS 102 HB3 -0.03 -0.05 0.02 -0.04 1.79 1.70 1greA1 LYS 102 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.40 1greA1 LYS 102 HG3 -0.03 0.20 0.12 -0.04 1.46 1.72 1greA1 LYS 102 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.59 1greA1 LYS 102 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.57 1greA1 LYS 102 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 1greA1 LYS 102 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 1greA1 ARG 103 H -0.01 0.67 -0.15 -0.55 8.46 8.42 1greA1 ARG 103 HA 0.09 -0.03 0.54 -0.75 4.34 4.18 1greA1 ARG 103 HB2 -0.01 0.13 0.14 -0.04 1.90 2.12 1greA1 ARG 103 HB3 0.01 0.16 0.17 -0.04 1.80 2.10 1greA1 ARG 103 HG2 0.03 -0.07 -0.02 -0.04 1.67 1.57 1greA1 ARG 103 HG3 0.06 -0.09 0.06 -0.04 1.67 1.66 1greA1 ARG 103 HD2 0.13 0.05 0.07 -0.04 3.22 3.43 1greA1 ARG 103 HD3 0.02 0.00 -0.03 -0.04 3.22 3.17 1greA1 ASP 104 H 0.02 0.65 -0.04 -0.55 8.40 8.49 1greA1 ASP 104 HA 0.02 0.03 0.49 -0.75 4.63 4.41 1greA1 ASP 104 HB2 0.03 0.10 0.13 -0.04 2.71 2.92 1greA1 ASP 104 HB3 0.02 -0.07 -0.02 -0.04 2.70 2.59 1greA1 ALA 105 H 0.04 0.46 -0.25 -0.55 8.40 8.11 1greA1 ALA 105 HA 0.03 0.02 0.54 -0.75 4.34 4.18 1greA1 ALA 105 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 1greA1 TYR 106 H 0.15 0.50 -0.20 -0.55 8.29 8.19 1greA1 TYR 106 HA -0.01 -0.00 0.42 -0.75 4.56 4.21 1greA1 TYR 106 HB2 -0.01 0.06 0.16 -0.04 3.06 3.22 1greA1 TYR 106 HB3 -0.02 0.16 0.22 -0.04 2.98 3.30 1greA1 TYR 106 HD2 -0.01 0.01 0.04 -0.04 7.15 7.15 1greA1 TYR 106 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 1greA1 VAL 107 H 0.01 0.53 -0.15 -0.55 8.24 8.09 1greA1 VAL 107 HA -0.23 -0.03 0.50 -0.75 4.13 3.62 1greA1 VAL 107 HB -0.04 0.18 0.20 -0.04 2.12 2.42 1greA1 VAL 107 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.74 1greA1 VAL 107 HG23 -0.12 0.05 0.10 -0.04 0.95 0.94 1greA1 SER 108 H -0.00 0.53 -0.21 -0.55 8.46 8.23 1greA1 SER 108 HA -0.01 -0.02 0.48 -0.75 4.49 4.19 1greA1 SER 108 HB2 0.02 0.21 0.22 -0.04 3.95 4.36 1greA1 SER 108 HB3 0.01 -0.07 -0.01 -0.04 3.93 3.82 1greA1 ARG 109 H 0.02 0.56 -0.15 -0.55 8.46 8.34 1greA1 ARG 109 HA 0.01 0.02 0.54 -0.75 4.34 4.15 1greA1 ARG 109 HB2 0.12 0.15 0.19 -0.04 1.90 2.32 1greA1 ARG 109 HB3 0.06 -0.07 0.06 -0.04 1.80 1.81 1greA1 ARG 109 HG2 0.03 -0.05 0.04 -0.04 1.67 1.66 1greA1 ARG 109 HG3 0.07 0.22 0.04 -0.04 1.67 1.96 1greA1 ARG 109 HD2 0.05 -0.03 0.01 -0.04 3.22 3.21 1greA1 ARG 109 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 1greA1 LEU 110 H -0.10 0.49 -0.14 -0.55 8.37 8.08 1greA1 LEU 110 HA -0.06 0.01 0.43 -0.75 4.35 3.97 1greA1 LEU 110 HB2 -0.10 0.13 0.13 -0.04 1.64 1.76 1greA1 LEU 110 HB3 0.11 -0.12 0.02 -0.04 1.64 1.61 1greA1 LEU 110 HG -0.47 0.33 0.11 -0.04 1.64 1.56 1greA1 LEU 110 HD13 -0.48 -0.02 -0.01 -0.04 0.93 0.38 1greA1 LEU 110 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.74 1greA1 ASN 111 H -0.01 0.59 -0.09 -0.55 8.53 8.47 1greA1 ASN 111 HA 0.08 0.01 0.43 -0.75 4.76 4.53 1greA1 ASN 111 HB2 0.01 0.15 0.12 -0.04 2.88 3.11 1greA1 ASN 111 HB3 0.02 -0.11 0.07 -0.04 2.79 2.73 1greA1 ASN 111 HD21 -0.02 -0.10 -0.05 -0.04 7.03 6.82 1greA1 ASN 111 HD22 0.01 0.13 0.07 -0.04 7.74 7.90 1greA1 ALA 112 H -0.00 0.43 -0.35 -0.55 8.40 7.93 1greA1 ALA 112 HA -0.00 0.02 0.44 -0.75 4.34 4.04 1greA1 ALA 112 HB3 -0.01 0.04 0.13 -0.04 1.41 1.53 1greA1 ILE 113 H -0.05 0.43 -0.13 -0.55 8.25 7.95 1greA1 ILE 113 HA -0.11 0.05 0.45 -0.75 4.18 3.81 1greA1 ILE 113 HB -0.22 0.09 0.21 -0.04 1.89 1.93 1greA1 ILE 113 HG12 -0.09 -0.03 0.03 -0.04 1.49 1.36 1greA1 ILE 113 HG13 -0.07 0.15 0.09 -0.04 1.21 1.34 1greA1 ILE 113 HG23 -0.42 -0.02 -0.16 -0.04 0.93 0.30 1greA1 ILE 113 HD13 -0.07 -0.02 -0.06 -0.04 0.88 0.69 1greA1 TYR 114 H -0.02 0.57 -0.14 -0.55 8.29 8.15 1greA1 TYR 114 HA -0.03 0.05 0.50 -0.75 4.56 4.32 1greA1 TYR 114 HB2 -0.04 0.14 0.04 -0.04 3.06 3.16 1greA1 TYR 114 HB3 -0.03 -0.08 -0.04 -0.04 2.98 2.78 1greA1 TYR 114 HD2 -0.04 0.14 -0.03 -0.04 7.15 7.18 1greA1 TYR 114 HE2 -0.04 -0.00 -0.04 -0.04 6.85 6.72 1greA1 GLN 115 H 0.05 0.46 -0.23 -0.55 8.47 8.20 1greA1 GLN 115 HA 0.02 0.01 0.50 -0.75 4.36 4.14 1greA1 GLN 115 HB2 0.02 0.04 0.16 -0.04 2.15 2.32 1greA1 GLN 115 HB3 0.00 0.16 0.19 -0.04 2.02 2.32 1greA1 GLN 115 HG2 -0.01 0.01 -0.10 -0.04 2.40 2.27 1greA1 GLN 115 HG3 -0.00 -0.04 0.09 -0.04 2.39 2.39 1greA1 GLN 115 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 1greA1 GLN 115 HE22 -0.00 0.01 0.00 -0.04 7.69 7.65 1greA1 ASN 116 H -0.03 0.45 -0.22 -0.55 8.53 8.19 1greA1 ASN 116 HA -0.03 0.00 0.33 -0.75 4.76 4.31 1greA1 ASN 116 HB2 -0.04 0.04 0.13 -0.04 2.88 2.98 1greA1 ASN 116 HB3 -0.06 0.11 0.18 -0.04 2.79 2.97 1greA1 ASN 116 HD21 -0.03 0.01 0.01 -0.04 7.03 6.98 1greA1 ASN 116 HD22 -0.03 -0.02 0.06 -0.04 7.74 7.71 1greA1 ASN 117 H -0.05 0.40 -0.26 -0.55 8.53 8.08 1greA1 ASN 117 HA -0.05 0.02 0.29 -0.75 4.76 4.26 1greA1 ASN 117 HB2 0.02 0.04 0.17 -0.04 2.88 3.07 1greA1 ASN 117 HB3 0.02 -0.03 -0.02 -0.04 2.79 2.72 1greA1 ASN 117 HD21 -0.26 -0.04 -0.07 -0.04 7.03 6.62 1greA1 ASN 117 HD22 -0.22 -0.08 -0.06 -0.04 7.74 7.34 1greA1 LEU 118 H -0.00 0.37 -0.40 -0.55 8.37 7.79 1greA1 LEU 118 HA -0.02 0.01 0.32 -0.75 4.35 3.91 1greA1 LEU 118 HB2 -0.01 0.12 0.18 -0.04 1.64 1.89 1greA1 LEU 118 HB3 -0.02 0.08 -0.03 -0.04 1.64 1.62 1greA1 LEU 118 HG 0.03 0.13 0.03 -0.04 1.64 1.79 1greA1 LEU 118 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.76 1greA1 LEU 118 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 1greA1 THR 119 H -0.04 0.46 -0.02 -0.55 8.28 8.14 1greA1 THR 119 HA -0.05 0.06 0.33 -0.75 4.39 3.98 1greA1 THR 119 HB -0.03 -0.03 0.08 -0.04 4.32 4.30 1greA1 THR 119 HG23 -0.02 0.11 0.06 -0.04 1.22 1.33 1greA1 LYS 120 H -0.10 0.62 -0.09 -0.55 8.42 8.29 1greA1 LYS 120 HA -0.21 0.01 0.34 -0.75 4.32 3.70 1greA1 LYS 120 HB2 -0.09 0.09 0.04 -0.04 1.87 1.87 1greA1 LYS 120 HB3 -0.10 -0.03 0.02 -0.04 1.79 1.64 1greA1 LYS 120 HG2 -0.06 -0.04 0.04 -0.04 1.46 1.36 1greA1 LYS 120 HG3 -0.07 0.04 0.05 -0.04 1.46 1.45 1greA1 LYS 120 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 1greA1 LYS 120 HD3 -0.04 -0.06 -0.03 -0.04 1.68 1.50 1greA1 LYS 120 HE2 -0.06 0.03 -0.16 -0.04 2.99 2.76 1greA1 LYS 120 HE3 -0.05 0.05 -0.04 -0.04 2.99 2.90 1greA1 SER 121 H -0.16 0.34 -0.57 -0.55 8.46 7.52 1greA1 SER 121 HA -0.14 0.10 0.71 -0.75 4.49 4.41 1greA1 SER 121 HB2 -0.06 0.09 0.12 -0.04 3.95 4.06 1greA1 SER 121 HB3 -0.03 -0.06 0.07 -0.04 3.93 3.87 1greA1 HIS 122 H -0.36 0.44 -0.24 -0.55 8.41 7.71 1greA1 HIS 122 HA 0.01 0.01 0.31 -0.75 4.63 4.21 1greA1 HIS 122 HB2 0.00 0.24 0.16 -0.04 3.26 3.63 1greA1 HIS 122 HB3 0.01 -0.11 0.19 -0.04 3.20 3.25 1greA1 HIS 122 HD2 0.01 -0.06 0.01 -0.04 6.97 6.89 1greA1 HIS 122 HE1 -0.00 -0.05 -0.01 -0.04 7.75 7.64 1greA1 ILE 123 H -0.03 0.46 -0.09 -0.55 8.25 8.05 1greA1 ILE 123 HA 0.02 0.24 0.79 -0.75 4.18 4.48 1greA1 ILE 123 HB -0.03 -0.08 -0.00 -0.04 1.89 1.74 1greA1 ILE 123 HG12 -0.01 -0.02 -0.17 -0.04 1.49 1.25 1greA1 ILE 123 HG13 0.00 0.15 -0.34 -0.04 1.21 0.98 1greA1 ILE 123 HG23 -0.06 -0.01 -0.38 -0.04 0.93 0.45 1greA1 ILE 123 HD13 -0.02 -0.02 -0.21 -0.04 0.88 0.59 1greA1 GLU 124 H -0.01 0.50 0.34 -0.55 8.60 8.89 1greA1 GLU 124 HA 0.01 0.07 0.42 -0.75 4.29 4.03 1greA1 GLU 124 HB2 0.11 0.09 0.09 -0.04 2.09 2.34 1greA1 GLU 124 HB3 -0.12 -0.08 0.10 -0.04 1.99 1.84 1greA1 GLU 124 HG2 -0.02 -0.05 -0.23 -0.04 2.34 2.00 1greA1 GLU 124 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 1greA1 ILE 125 H -0.03 0.19 0.15 -0.55 8.25 8.01 1greA1 ILE 125 HA -0.10 0.20 0.95 -0.75 4.18 4.47 1greA1 ILE 125 HB -0.03 -0.02 0.17 -0.04 1.89 1.97 1greA1 ILE 125 HG12 -0.04 -0.05 -0.05 -0.04 1.49 1.30 1greA1 ILE 125 HG13 -0.04 0.11 -0.28 -0.04 1.21 0.96 1greA1 ILE 125 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.67 1greA1 ILE 125 HD13 -0.02 -0.01 0.04 -0.04 0.88 0.86 1greA1 ILE 126 H -0.16 0.68 0.18 -0.55 8.25 8.40 1greA1 ILE 126 HA -0.09 0.13 0.80 -0.75 4.18 4.27 1greA1 ILE 126 HB -0.30 -0.09 -0.00 -0.04 1.89 1.46 1greA1 ILE 126 HG12 -0.20 0.07 -0.16 -0.04 1.49 1.15 1greA1 ILE 126 HG13 -0.27 -0.06 -0.38 -0.04 1.21 0.46 1greA1 ILE 126 HG23 -0.33 0.01 -0.21 -0.04 0.93 0.36 1greA1 ILE 126 HD13 -0.92 0.00 -0.20 -0.04 0.88 -0.28 1greA1 ARG 127 H -0.05 0.20 0.09 -0.55 8.46 8.15 1greA1 ARG 127 HA -0.07 0.24 0.91 -0.75 4.34 4.66 1greA1 ARG 127 HB2 -0.03 -0.01 0.14 -0.04 1.90 1.96 1greA1 ARG 127 HB3 -0.04 0.00 0.02 -0.04 1.80 1.74 1greA1 ARG 127 HG2 -0.03 -0.00 0.01 -0.04 1.67 1.60 1greA1 ARG 127 HG3 -0.05 0.07 0.03 -0.04 1.67 1.69 1greA1 ARG 127 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 1greA1 ARG 127 HD3 -0.04 -0.03 -0.19 -0.04 3.22 2.91 1greA1 GLY 128 H -0.07 0.54 0.17 -0.55 8.43 8.52 1greA1 GLY 128 HA2 -0.04 0.03 0.29 -0.51 4.01 3.78 1greA1 GLY 128 HA3 -0.02 0.18 0.71 -0.51 4.01 4.38 1greA1 HIS 129 H 0.09 0.16 0.13 -0.55 8.41 8.25 1greA1 HIS 129 HA -0.03 0.02 0.69 -0.75 4.63 4.55 1greA1 HIS 129 HB2 -0.02 -0.03 0.04 -0.04 3.26 3.22 1greA1 HIS 129 HB3 -0.02 -0.01 0.18 -0.04 3.20 3.31 1greA1 HIS 129 HD2 -0.01 -0.05 -0.30 -0.04 6.97 6.57 1greA1 HIS 129 HE1 0.02 -0.16 -0.08 -0.04 7.75 7.49 1greA1 ALA 130 H -0.41 0.03 0.11 -0.55 8.40 7.59 1greA1 ALA 130 HA -0.13 0.33 0.77 -0.75 4.34 4.55 1greA1 ALA 130 HB3 -0.26 -0.02 -0.07 -0.04 1.41 1.02 1greA1 ALA 131 H -0.12 0.41 0.29 -0.55 8.40 8.43 1greA1 ALA 131 HA -0.08 0.05 0.71 -0.75 4.34 4.27 1greA1 ALA 131 HB3 0.09 0.02 -0.03 -0.04 1.41 1.46 1greA1 PHE 132 H 0.11 0.64 0.28 -0.55 8.34 8.82 1greA1 PHE 132 HA 0.02 0.07 0.71 -0.75 4.62 4.67 1greA1 PHE 132 HB2 0.02 0.08 0.09 -0.04 3.15 3.29 1greA1 PHE 132 HB3 0.01 0.18 0.04 -0.04 3.06 3.25 1greA1 PHE 132 HD2 0.01 0.10 -0.08 -0.04 7.28 7.27 1greA1 PHE 132 HE2 0.00 -0.03 -0.11 -0.04 7.38 7.21 1greA1 PHE 132 HZ -0.00 -0.02 -0.10 -0.04 7.32 7.15 1greA1 THR 133 H 0.20 0.70 0.39 -0.55 8.28 9.02 1greA1 THR 133 HA 0.09 0.18 1.00 -0.75 4.39 4.91 1greA1 THR 133 HB 0.05 -0.20 0.13 -0.04 4.32 4.26 1greA1 THR 133 HG23 0.05 0.00 -0.21 -0.04 1.22 1.02 1greA1 SER 134 H 0.05 0.06 0.14 -0.55 8.46 8.17 1greA1 SER 134 HA 0.04 0.17 0.40 -0.75 4.49 4.35 1greA1 SER 134 HB2 0.02 0.02 -0.01 -0.04 3.95 3.93 1greA1 SER 134 HB3 0.03 -0.00 0.09 -0.04 3.93 4.00 1greA1 ASP 135 H 0.04 -0.10 -0.23 -0.55 8.40 7.57 1greA1 ASP 135 HA 0.02 -0.02 0.28 -0.75 4.63 4.15 1greA1 ASP 135 HB2 0.05 0.05 -0.10 -0.04 2.71 2.67 1greA1 ASP 135 HB3 0.03 0.02 -0.10 -0.04 2.70 2.61 1greA1 PRO 136 HA 0.01 0.11 0.34 -0.51 4.44 4.38 1greA1 PRO 136 HB2 0.01 -0.01 0.10 -0.04 2.28 2.33 1greA1 PRO 136 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 1greA1 PRO 136 HG2 0.01 0.00 0.10 -0.04 2.03 2.10 1greA1 PRO 136 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 1greA1 PRO 136 HD2 0.02 0.10 0.12 -0.04 3.68 3.88 1greA1 PRO 136 HD3 0.02 0.09 0.18 -0.04 3.65 3.89 1greA1 LYS 137 H 0.02 0.01 -0.02 -0.55 8.42 7.88 1greA1 LYS 137 HA 0.01 0.12 0.55 -0.75 4.32 4.25 1greA1 LYS 137 HB2 0.02 0.07 0.06 -0.04 1.87 1.98 1greA1 LYS 137 HB3 0.02 -0.09 0.07 -0.04 1.79 1.75 1greA1 LYS 137 HG2 0.03 -0.10 -0.04 -0.04 1.46 1.31 1greA1 LYS 137 HG3 0.04 0.13 -0.26 -0.04 1.46 1.34 1greA1 LYS 137 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 1greA1 LYS 137 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 1greA1 LYS 137 HE2 0.04 0.03 -0.12 -0.04 2.99 2.89 1greA1 LYS 137 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 1greA1 PRO 138 HA 0.10 0.08 0.37 -0.51 4.44 4.48 1greA1 PRO 138 HB2 0.12 -0.01 0.03 -0.04 2.28 2.38 1greA1 PRO 138 HB3 0.05 -0.04 0.05 -0.04 2.02 2.05 1greA1 PRO 138 HG2 0.01 0.10 0.07 -0.04 2.03 2.17 1greA1 PRO 138 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 1greA1 PRO 138 HD2 0.02 0.04 0.17 -0.04 3.68 3.88 1greA1 PRO 138 HD3 0.01 0.13 0.28 -0.04 3.65 4.02 1greA1 THR 139 H 0.19 0.26 0.24 -0.55 8.28 8.42 1greA1 THR 139 HA 0.11 0.20 0.90 -0.75 4.39 4.84 1greA1 THR 139 HB 0.08 -0.11 0.03 -0.04 4.32 4.27 1greA1 THR 139 HG23 0.05 0.01 -0.09 -0.04 1.22 1.14 1greA1 ILE 140 H 0.08 0.52 0.29 -0.55 8.25 8.59 1greA1 ILE 140 HA -0.06 0.20 1.09 -0.75 4.18 4.66 1greA1 ILE 140 HB -0.23 -0.05 -0.06 -0.04 1.89 1.51 1greA1 ILE 140 HG12 0.05 0.10 -0.07 -0.04 1.49 1.53 1greA1 ILE 140 HG13 0.11 0.00 -0.55 -0.04 1.21 0.73 1greA1 ILE 140 HG23 -0.50 -0.01 -0.24 -0.04 0.93 0.15 1greA1 ILE 140 HD13 -0.17 -0.03 -0.24 -0.04 0.88 0.41 1greA1 GLU 141 H -0.02 0.67 0.32 -0.55 8.60 9.02 1greA1 GLU 141 HA 0.09 0.38 0.99 -0.75 4.29 5.00 1greA1 GLU 141 HB2 0.03 -0.02 -0.17 -0.04 2.09 1.89 1greA1 GLU 141 HB3 0.04 -0.04 -0.00 -0.04 1.99 1.94 1greA1 GLU 141 HG2 0.04 -0.21 -0.32 -0.04 2.34 1.81 1greA1 GLU 141 HG3 0.02 0.12 -0.45 -0.04 2.34 1.99 1greA1 VAL 142 H 0.18 0.76 0.11 -0.55 8.24 8.74 1greA1 VAL 142 HA 0.05 0.29 0.91 -0.75 4.13 4.63 1greA1 VAL 142 HB 0.19 0.02 -0.01 -0.04 2.12 2.27 1greA1 VAL 142 HG13 -0.01 0.01 -0.47 -0.04 0.97 0.46 1greA1 VAL 142 HG23 -0.06 -0.01 -0.40 -0.04 0.95 0.43 1greA1 SER 143 H 0.06 0.19 0.09 -0.55 8.46 8.25 1greA1 SER 143 HA 0.04 0.02 0.36 -0.75 4.49 4.15 1greA1 SER 143 HB2 0.06 0.21 -0.16 -0.04 3.95 4.01 1greA1 SER 143 HB3 0.03 0.01 0.25 -0.04 3.93 4.18 1greA1 GLY 144 H 0.04 0.07 -0.20 -0.55 8.43 7.79 1greA1 GLY 144 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 1greA1 GLY 144 HA3 0.01 0.12 0.44 -0.51 4.01 4.07 1greA1 LYS 145 H 0.04 0.36 -0.57 -0.55 8.42 7.70 1greA1 LYS 145 HA -0.09 0.16 0.80 -0.75 4.32 4.43 1greA1 LYS 145 HB2 -0.01 0.02 0.00 -0.04 1.87 1.85 1greA1 LYS 145 HB3 -0.29 0.03 0.07 -0.04 1.79 1.56 1greA1 LYS 145 HG2 -0.01 -0.05 -0.13 -0.04 1.46 1.24 1greA1 LYS 145 HG3 0.05 0.05 0.03 -0.04 1.46 1.55 1greA1 LYS 145 HD2 -0.07 0.01 0.03 -0.04 1.69 1.62 1greA1 LYS 145 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1greA1 LYS 145 HE2 0.07 -0.01 0.01 -0.04 2.99 3.02 1greA1 LYS 145 HE3 -0.04 0.02 0.00 -0.04 2.99 2.94 1greA1 LYS 146 H -0.25 0.19 0.22 -0.55 8.42 8.03 1greA1 LYS 146 HA -0.05 0.31 0.98 -0.75 4.32 4.80 1greA1 LYS 146 HB2 -0.10 0.01 0.04 -0.04 1.87 1.78 1greA1 LYS 146 HB3 -0.03 0.04 -0.03 -0.04 1.79 1.73 1greA1 LYS 146 HG2 -0.02 -0.02 -0.28 -0.04 1.46 1.10 1greA1 LYS 146 HG3 -0.04 0.02 -0.06 -0.04 1.46 1.34 1greA1 LYS 146 HD2 0.00 0.04 -0.09 -0.04 1.69 1.60 1greA1 LYS 146 HD3 0.01 -0.05 -0.15 -0.04 1.68 1.46 1greA1 LYS 146 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1greA1 LYS 146 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 1greA1 TYR 147 H 0.09 0.57 0.36 -0.55 8.29 8.76 1greA1 TYR 147 HA 0.09 0.26 0.94 -0.75 4.56 5.10 1greA1 TYR 147 HB2 0.01 -0.10 -0.13 -0.04 3.06 2.80 1greA1 TYR 147 HB3 0.11 0.04 -0.08 -0.04 2.98 3.01 1greA1 TYR 147 HD2 0.14 0.04 -0.20 -0.04 7.15 7.10 1greA1 TYR 147 HE2 0.06 0.02 -0.12 -0.04 6.85 6.77 1greA1 THR 148 H 0.25 0.65 0.34 -0.55 8.28 8.98 1greA1 THR 148 HA 0.14 0.13 0.84 -0.75 4.39 4.75 1greA1 THR 148 HB 0.08 -0.03 -0.28 -0.04 4.32 4.05 1greA1 THR 148 HG23 0.06 -0.00 -0.24 -0.04 1.22 1.00 1greA1 ALA 149 H 0.12 0.48 0.17 -0.55 8.40 8.62 1greA1 ALA 149 HA 0.15 0.23 0.38 -0.75 4.34 4.35 1greA1 ALA 149 HB3 0.24 0.03 -0.21 -0.04 1.41 1.43 1greA1 PRO 150 HA -0.04 0.10 0.64 -0.51 4.44 4.64 1greA1 PRO 150 HB2 -0.45 0.02 0.02 -0.04 2.28 1.83 1greA1 PRO 150 HB3 -0.08 -0.02 0.15 -0.04 2.02 2.02 1greA1 PRO 150 HG2 0.09 0.10 0.16 -0.04 2.03 2.33 1greA1 PRO 150 HG3 0.05 -0.01 0.11 -0.04 2.03 2.13 1greA1 PRO 150 HD2 0.17 0.27 0.38 -0.04 3.68 4.46 1greA1 PRO 150 HD3 0.08 0.07 0.16 -0.04 3.65 3.92 1greA1 HIS 151 H 0.23 0.18 -0.26 -0.55 8.41 8.02 1greA1 HIS 151 HA 0.39 0.22 0.83 -0.75 4.63 5.31 1greA1 HIS 151 HB2 0.55 0.07 0.19 -0.04 3.26 4.03 1greA1 HIS 151 HB3 0.50 -0.08 -0.06 -0.04 3.20 3.51 1greA1 HIS 151 HD2 0.22 0.13 0.02 -0.04 6.97 7.29 1greA1 HIS 151 HE1 0.02 -0.04 0.00 -0.04 7.75 7.69 1greA1 ILE 152 H 0.33 0.65 0.20 -0.55 8.25 8.88 1greA1 ILE 152 HA 0.16 0.19 1.02 -0.75 4.18 4.80 1greA1 ILE 152 HB 0.19 0.06 0.14 -0.04 1.89 2.23 1greA1 ILE 152 HG12 0.13 -0.06 -0.18 -0.04 1.49 1.34 1greA1 ILE 152 HG13 0.17 0.11 -0.40 -0.04 1.21 1.05 1greA1 ILE 152 HG23 0.12 -0.03 -0.22 -0.04 0.93 0.77 1greA1 ILE 152 HD13 0.18 -0.01 -0.17 -0.04 0.88 0.84 1greA1 LEU 153 H -0.04 0.69 0.33 -0.55 8.37 8.80 1greA1 LEU 153 HA 0.25 0.20 0.93 -0.75 4.35 4.98 1greA1 LEU 153 HB2 0.18 0.07 -0.13 -0.04 1.64 1.71 1greA1 LEU 153 HB3 -0.18 -0.04 0.05 -0.04 1.64 1.43 1greA1 LEU 153 HG 0.05 -0.07 -0.56 -0.04 1.64 1.02 1greA1 LEU 153 HD13 0.17 0.00 -0.30 -0.04 0.93 0.76 1greA1 LEU 153 HD23 0.04 -0.02 -0.18 -0.04 0.89 0.70 1greA1 ILE 154 H 0.14 0.78 0.37 -0.55 8.25 8.98 1greA1 ILE 154 HA 0.04 0.14 1.05 -0.75 4.18 4.66 1greA1 ILE 154 HB 0.11 0.02 0.31 -0.04 1.89 2.29 1greA1 ILE 154 HG12 0.26 -0.01 -0.01 -0.04 1.49 1.69 1greA1 ILE 154 HG13 0.22 0.08 -0.08 -0.04 1.21 1.39 1greA1 ILE 154 HG23 0.08 -0.06 -0.00 -0.04 0.93 0.91 1greA1 ILE 154 HD13 0.17 0.01 -0.02 -0.04 0.88 0.99 1greA1 ALA 155 H -0.00 0.90 0.24 -0.55 8.40 9.00 1greA1 ALA 155 HA 0.04 0.21 0.93 -0.75 4.34 4.76 1greA1 ALA 155 HB3 0.01 -0.02 0.02 -0.04 1.41 1.37 1greA1 THR 156 H 0.03 0.23 0.03 -0.55 8.28 8.02 1greA1 THR 156 HA -0.00 0.03 0.59 -0.75 4.39 4.25 1greA1 THR 156 HB 0.02 0.06 0.21 -0.04 4.32 4.57 1greA1 THR 156 HG23 -0.03 -0.00 0.01 -0.04 1.22 1.16 1greA1 GLY 157 H 0.03 -0.02 -0.26 -0.55 8.43 7.63 1greA1 GLY 157 HA2 0.04 -0.21 0.31 -0.51 4.01 3.63 1greA1 GLY 157 HA3 0.02 0.03 0.32 -0.51 4.01 3.86 1greA1 GLY 158 H 0.03 0.06 0.17 -0.55 8.43 8.14 1greA1 GLY 158 HA2 0.03 0.16 0.84 -0.51 4.01 4.53 1greA1 GLY 158 HA3 0.05 -0.01 0.22 -0.51 4.01 3.76 1greA1 MET 159 H 0.03 0.57 0.34 -0.55 8.47 8.86 1greA1 MET 159 HA 0.02 0.12 0.85 -0.75 4.52 4.75 1greA1 MET 159 HB2 0.00 0.04 -0.25 -0.04 2.15 1.90 1greA1 MET 159 HB3 0.01 0.03 0.12 -0.04 2.03 2.15 1greA1 MET 159 HG2 -0.01 0.00 -0.05 -0.04 2.63 2.54 1greA1 MET 159 HG3 0.01 -0.08 -0.52 -0.04 2.56 1.93 1greA1 MET 159 HE3 0.01 -0.01 -0.13 -0.04 2.10 1.93 1greA1 PRO 160 HA 0.03 0.11 0.58 -0.51 4.44 4.65 1greA1 PRO 160 HB2 0.05 0.11 0.04 -0.04 2.28 2.43 1greA1 PRO 160 HB3 0.05 -0.03 0.23 -0.04 2.02 2.23 1greA1 PRO 160 HG2 0.05 -0.01 0.15 -0.04 2.03 2.18 1greA1 PRO 160 HG3 0.06 -0.01 0.16 -0.04 2.03 2.20 1greA1 PRO 160 HD2 0.02 0.18 0.22 -0.04 3.68 4.06 1greA1 PRO 160 HD3 0.03 0.11 0.29 -0.04 3.65 4.04 1greA1 SER 161 H 0.02 0.53 0.31 -0.55 8.46 8.77 1greA1 SER 161 HA -0.04 0.14 0.72 -0.75 4.49 4.56 1greA1 SER 161 HB2 -0.00 -0.05 -0.35 -0.04 3.95 3.51 1greA1 SER 161 HB3 -0.00 -0.11 -0.12 -0.04 3.93 3.65 1greA1 THR 162 H -0.13 0.24 0.14 -0.55 8.28 7.98 1greA1 THR 162 HA -0.36 0.16 0.74 -0.75 4.39 4.17 1greA1 THR 162 HB -0.33 0.11 0.01 -0.04 4.32 4.07 1greA1 THR 162 HG23 -0.00 -0.00 -0.27 -0.04 1.22 0.91 1greA1 PRO 163 HA -0.26 0.06 0.52 -0.51 4.44 4.26 1greA1 PRO 163 HB2 -0.41 0.09 -0.13 -0.04 2.28 1.80 1greA1 PRO 163 HB3 -0.36 0.04 0.06 -0.04 2.02 1.71 1greA1 PRO 163 HG2 -2.01 0.07 0.01 -0.04 2.03 0.06 1greA1 PRO 163 HG3 -1.28 0.03 0.01 -0.04 2.03 0.74 1greA1 PRO 163 HD2 -1.82 0.15 0.15 -0.04 3.68 2.12 1greA1 PRO 163 HD3 -1.12 0.08 0.07 -0.04 3.65 2.64 1greA1 HIS 164 H 0.02 0.13 0.18 -0.55 8.41 8.20 1greA1 HIS 164 HA -0.09 0.16 0.67 -0.75 4.63 4.62 1greA1 HIS 164 HB2 -0.07 0.01 0.15 -0.04 3.26 3.31 1greA1 HIS 164 HB3 -0.05 -0.14 0.06 -0.04 3.20 3.03 1greA1 HIS 164 HD2 -0.08 -0.00 0.06 -0.04 6.97 6.89 1greA1 HIS 164 HE1 -0.04 0.03 0.01 -0.04 7.75 7.71 1greA1 GLU 165 H -0.02 0.21 0.17 -0.55 8.60 8.42 1greA1 GLU 165 HA 0.00 0.21 0.34 -0.75 4.29 4.10 1greA1 GLU 165 HB2 -0.00 0.03 0.19 -0.04 2.09 2.26 1greA1 GLU 165 HB3 0.02 0.09 -0.02 -0.04 1.99 2.04 1greA1 GLU 165 HG2 0.02 0.10 0.08 -0.04 2.34 2.50 1greA1 GLU 165 HG3 0.02 -0.10 0.21 -0.04 2.34 2.44 1greA1 SER 166 H 0.08 -0.01 -0.30 -0.55 8.46 7.68 1greA1 SER 166 HA 0.02 0.12 0.35 -0.75 4.49 4.22 1greA1 SER 166 HB2 -0.00 0.07 0.04 -0.04 3.95 4.02 1greA1 SER 166 HB3 0.02 -0.03 0.05 -0.04 3.93 3.92 1greA1 GLN 167 H 0.03 0.10 -0.36 -0.55 8.47 7.70 1greA1 GLN 167 HA 0.00 0.19 0.81 -0.75 4.36 4.61 1greA1 GLN 167 HB2 -0.01 0.04 0.09 -0.04 2.15 2.22 1greA1 GLN 167 HB3 -0.01 -0.09 0.03 -0.04 2.02 1.90 1greA1 GLN 167 HG2 -0.01 -0.19 0.08 -0.04 2.40 2.23 1greA1 GLN 167 HG3 -0.04 0.14 -0.13 -0.04 2.39 2.32 1greA1 GLN 167 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.86 1greA1 GLN 167 HE22 -0.00 0.11 -0.14 -0.04 7.69 7.61 1greA1 ILE 168 H -0.01 0.53 -0.05 -0.55 8.25 8.17 1greA1 ILE 168 HA 0.04 0.40 0.86 -0.75 4.18 4.73 1greA1 ILE 168 HB -0.07 -0.14 -0.01 -0.04 1.89 1.63 1greA1 ILE 168 HG12 0.08 0.21 -0.19 -0.04 1.49 1.55 1greA1 ILE 168 HG13 0.00 0.02 -0.53 -0.04 1.21 0.67 1greA1 ILE 168 HG23 0.19 -0.02 -0.44 -0.04 0.93 0.62 1greA1 ILE 168 HD13 -0.05 -0.06 -0.08 -0.04 0.88 0.66 1greA1 PRO 169 HA 0.03 -0.03 0.59 -0.51 4.44 4.53 1greA1 PRO 169 HB2 0.03 -0.01 0.10 -0.04 2.28 2.36 1greA1 PRO 169 HB3 0.03 0.00 0.14 -0.04 2.02 2.14 1greA1 PRO 169 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 1greA1 PRO 169 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 1greA1 PRO 169 HD2 0.04 0.34 0.27 -0.04 3.68 4.29 1greA1 PRO 169 HD3 0.02 0.23 -0.32 -0.04 3.65 3.54 1greA1 GLY 170 H 0.04 0.07 0.29 -0.55 8.43 8.28 1greA1 GLY 170 HA2 0.06 -0.02 0.39 -0.51 4.01 3.93 1greA1 GLY 170 HA3 0.07 0.47 0.70 -0.51 4.01 4.75 1greA1 ALA 171 H 0.07 0.34 -0.04 -0.55 8.40 8.23 1greA1 ALA 171 HA 0.48 0.06 0.24 -0.75 4.34 4.36 1greA1 ALA 171 HB3 -0.15 0.03 -0.08 -0.04 1.41 1.17 1greA1 SER 172 H 0.07 -0.01 -0.28 -0.55 8.46 7.69 1greA1 SER 172 HA 0.09 0.13 0.42 -0.75 4.49 4.38 1greA1 SER 172 HB2 0.03 0.05 0.13 -0.04 3.95 4.11 1greA1 SER 172 HB3 0.01 -0.06 0.09 -0.04 3.93 3.92 1greA1 LEU 173 H 0.13 0.40 -0.54 -0.55 8.37 7.81 1greA1 LEU 173 HA 0.05 0.08 0.59 -0.75 4.35 4.32 1greA1 LEU 173 HB2 0.06 0.11 -0.04 -0.04 1.64 1.73 1greA1 LEU 173 HB3 0.02 -0.04 0.01 -0.04 1.64 1.59 1greA1 LEU 173 HG 0.05 -0.11 -0.06 -0.04 1.64 1.48 1greA1 LEU 173 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 1greA1 LEU 173 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 1greA1 GLY 174 H 0.27 0.37 -0.16 -0.55 8.43 8.37 1greA1 GLY 174 HA2 -0.09 0.05 0.81 -0.51 4.01 4.27 1greA1 GLY 174 HA3 -0.17 -0.06 0.34 -0.51 4.01 3.62 1greA1 ILE 175 H -0.07 0.70 0.48 -0.55 8.25 8.81 1greA1 ILE 175 HA 0.10 0.22 0.94 -0.75 4.18 4.69 1greA1 ILE 175 HB 0.05 -0.18 0.16 -0.04 1.89 1.89 1greA1 ILE 175 HG12 -0.03 0.06 -0.07 -0.04 1.49 1.41 1greA1 ILE 175 HG13 0.02 -0.08 -0.30 -0.04 1.21 0.81 1greA1 ILE 175 HG23 0.01 0.04 -0.10 -0.04 0.93 0.85 1greA1 ILE 175 HD13 0.04 -0.01 -0.23 -0.04 0.88 0.63 1greA1 THR 176 H 0.09 0.04 0.23 -0.55 8.28 8.09 1greA1 THR 176 HA 0.12 0.41 0.98 -0.75 4.39 5.14 1greA1 THR 176 HB 0.09 -0.05 0.28 -0.04 4.32 4.60 1greA1 THR 176 HG23 0.12 0.07 -0.10 -0.04 1.22 1.27 1greA1 SER 177 H 0.05 0.22 0.22 -0.55 8.46 8.40 1greA1 SER 177 HA -0.04 0.13 0.40 -0.75 4.49 4.22 1greA1 SER 177 HB2 0.05 0.11 0.09 -0.04 3.95 4.16 1greA1 SER 177 HB3 -0.06 0.01 0.11 -0.04 3.93 3.95 1greA1 ASP 178 H 0.11 0.01 -0.25 -0.55 8.40 7.72 1greA1 ASP 178 HA 0.26 0.13 0.37 -0.75 4.63 4.64 1greA1 ASP 178 HB2 0.09 -0.06 0.11 -0.04 2.71 2.80 1greA1 ASP 178 HB3 0.10 0.10 0.00 -0.04 2.70 2.86 1greA1 GLY 179 H 0.10 -0.01 -0.15 -0.55 8.43 7.82 1greA1 GLY 179 HA2 0.08 0.11 0.35 -0.51 4.01 4.03 1greA1 GLY 179 HA3 0.07 0.01 0.32 -0.51 4.01 3.90 1greA1 PHE 180 H 0.14 0.30 -0.35 -0.55 8.34 7.87 1greA1 PHE 180 HA -0.06 0.03 0.36 -0.75 4.62 4.19 1greA1 PHE 180 HB2 -0.14 -0.06 0.02 -0.04 3.15 2.92 1greA1 PHE 180 HB3 -0.40 0.21 0.15 -0.04 3.06 2.98 1greA1 PHE 180 HD2 -0.91 0.01 -0.14 -0.04 7.28 6.20 1greA1 PHE 180 HE2 0.03 0.01 -0.09 -0.04 7.38 7.29 1greA1 PHE 180 HZ 0.12 0.01 -0.07 -0.04 7.32 7.33 1greA1 PHE 181 H 0.10 0.35 -0.31 -0.55 8.34 7.92 1greA1 PHE 181 HA 0.05 0.08 0.41 -0.75 4.62 4.41 1greA1 PHE 181 HB2 0.12 0.08 0.15 -0.04 3.15 3.46 1greA1 PHE 181 HB3 0.09 0.02 0.17 -0.04 3.06 3.29 1greA1 PHE 181 HD2 0.14 0.05 -0.00 -0.04 7.28 7.43 1greA1 PHE 181 HE2 0.20 0.05 -0.25 -0.04 7.38 7.34 1greA1 PHE 181 HZ 0.15 -0.09 -0.20 -0.04 7.32 7.15 1greA1 GLN 182 H 0.09 0.32 -0.58 -0.55 8.47 7.74 1greA1 GLN 182 HA 0.11 0.16 0.80 -0.75 4.36 4.67 1greA1 GLN 182 HB2 0.06 0.06 0.10 -0.04 2.15 2.33 1greA1 GLN 182 HB3 0.05 -0.06 0.07 -0.04 2.02 2.04 1greA1 GLN 182 HG2 0.10 0.05 -0.13 -0.04 2.40 2.38 1greA1 GLN 182 HG3 0.10 0.04 -0.08 -0.04 2.39 2.41 1greA1 GLN 182 HE21 0.05 -0.02 -0.03 -0.04 6.97 6.93 1greA1 GLN 182 HE22 0.06 -0.04 -0.07 -0.04 7.69 7.60 1greA1 LEU 183 H -0.00 0.25 -0.13 -0.55 8.37 7.94 1greA1 LEU 183 HA -0.07 -0.06 0.41 -0.75 4.35 3.88 1greA1 LEU 183 HB2 -0.06 0.13 0.09 -0.04 1.64 1.75 1greA1 LEU 183 HB3 -0.43 0.04 -0.04 -0.04 1.64 1.16 1greA1 LEU 183 HG -0.11 0.08 0.11 -0.04 1.64 1.67 1greA1 LEU 183 HD13 -0.29 -0.00 0.00 -0.04 0.93 0.60 1greA1 LEU 183 HD23 -0.13 -0.02 -0.01 -0.04 0.89 0.69 1greA1 GLU 184 H -0.09 0.04 0.21 -0.55 8.60 8.21 1greA1 GLU 184 HA 0.20 0.22 0.70 -0.75 4.29 4.65 1greA1 GLU 184 HB2 -0.02 -0.03 -0.00 -0.04 2.09 1.99 1greA1 GLU 184 HB3 0.05 -0.04 0.10 -0.04 1.99 2.04 1greA1 GLU 184 HG2 0.05 0.23 -0.17 -0.04 2.34 2.40 1greA1 GLU 184 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 1greA1 GLU 185 H -0.38 0.14 0.07 -0.55 8.60 7.88 1greA1 GLU 185 HA -0.27 0.08 0.71 -0.75 4.29 4.05 1greA1 GLU 185 HB2 -0.22 0.09 -0.14 -0.04 2.09 1.77 1greA1 GLU 185 HB3 -0.14 -0.00 0.11 -0.04 1.99 1.91 1greA1 GLU 185 HG2 -0.12 -0.17 -0.28 -0.04 2.34 1.72 1greA1 GLU 185 HG3 -0.11 0.03 -0.07 -0.04 2.34 2.16 1greA1 LEU 186 H -0.28 0.08 0.08 -0.55 8.37 7.70 1greA1 LEU 186 HA -1.16 0.13 0.50 -0.75 4.35 3.06 1greA1 LEU 186 HB2 0.39 -0.07 0.03 -0.04 1.64 1.95 1greA1 LEU 186 HB3 0.04 -0.04 0.11 -0.04 1.64 1.71 1greA1 LEU 186 HG -0.03 0.17 -0.35 -0.04 1.64 1.39 1greA1 LEU 186 HD13 0.24 -0.02 -0.07 -0.04 0.93 1.04 1greA1 LEU 186 HD23 0.22 -0.01 -0.17 -0.04 0.89 0.88 1greA1 PRO 187 HA -0.18 0.02 0.45 -0.51 4.44 4.23 1greA1 PRO 187 HB2 -0.11 -0.00 -0.22 -0.04 2.28 1.91 1greA1 PRO 187 HB3 -0.15 0.01 -0.06 -0.04 2.02 1.79 1greA1 PRO 187 HG2 -0.12 -0.00 -0.04 -0.04 2.03 1.83 1greA1 PRO 187 HG3 -0.22 0.02 -0.01 -0.04 2.03 1.79 1greA1 PRO 187 HD2 -0.42 0.06 0.15 -0.04 3.68 3.43 1greA1 PRO 187 HD3 -0.78 0.29 0.24 -0.04 3.65 3.36 1greA1 GLY 188 H -0.08 0.08 0.18 -0.55 8.43 8.06 1greA1 GLY 188 HA2 -0.04 0.16 0.46 -0.51 4.01 4.09 1greA1 GLY 188 HA3 -0.04 0.02 0.39 -0.51 4.01 3.86 1greA1 ARG 189 H -0.06 0.01 0.07 -0.55 8.46 7.92 1greA1 ARG 189 HA -0.03 0.33 1.01 -0.75 4.34 4.89 1greA1 ARG 189 HB2 -0.03 0.06 0.02 -0.04 1.90 1.91 1greA1 ARG 189 HB3 -0.04 -0.15 0.33 -0.04 1.80 1.90 1greA1 ARG 189 HG2 -0.04 0.14 -0.13 -0.04 1.67 1.60 1greA1 ARG 189 HG3 -0.04 -0.11 -0.25 -0.04 1.67 1.23 1greA1 ARG 189 HD2 -0.03 0.27 0.15 -0.04 3.22 3.57 1greA1 ARG 189 HD3 -0.02 -0.02 0.04 -0.04 3.22 3.17 1greA1 SER 190 H -0.03 0.79 0.23 -0.55 8.46 8.90 1greA1 SER 190 HA -0.07 0.16 1.19 -0.75 4.49 5.02 1greA1 SER 190 HB2 -0.03 -0.03 -0.07 -0.04 3.95 3.78 1greA1 SER 190 HB3 -0.05 -0.04 -0.13 -0.04 3.93 3.68 1greA1 VAL 191 H -0.10 0.72 0.39 -0.55 8.24 8.71 1greA1 VAL 191 HA -0.07 0.24 1.04 -0.75 4.13 4.58 1greA1 VAL 191 HB -0.14 -0.07 0.11 -0.04 2.12 1.98 1greA1 VAL 191 HG13 -0.12 -0.02 -0.24 -0.04 0.97 0.55 1greA1 VAL 191 HG23 -0.07 0.00 -0.17 -0.04 0.95 0.67 1greA1 ILE 192 H -0.07 0.84 0.37 -0.55 8.25 8.84 1greA1 ILE 192 HA -0.13 0.20 1.02 -0.75 4.18 4.52 1greA1 ILE 192 HB -0.05 0.05 0.16 -0.04 1.89 2.01 1greA1 ILE 192 HG12 -0.07 -0.05 -0.13 -0.04 1.49 1.20 1greA1 ILE 192 HG13 -0.07 -0.04 -0.45 -0.04 1.21 0.61 1greA1 ILE 192 HG23 -0.06 0.01 -0.11 -0.04 0.93 0.73 1greA1 ILE 192 HD13 -0.02 0.03 -0.18 -0.04 0.88 0.66 1greA1 VAL 193 H -0.11 0.67 0.34 -0.55 8.24 8.59 1greA1 VAL 193 HA -0.02 0.25 1.13 -0.75 4.13 4.73 1greA1 VAL 193 HB 0.07 -0.11 0.18 -0.04 2.12 2.22 1greA1 VAL 193 HG13 0.21 0.01 -0.07 -0.04 0.97 1.07 1greA1 VAL 193 HG23 -0.31 0.02 -0.16 -0.04 0.95 0.46 1greA1 GLY 194 H 0.02 0.64 0.22 -0.55 8.43 8.76 1greA1 GLY 194 HA2 0.05 -0.01 0.37 -0.51 4.01 3.91 1greA1 GLY 194 HA3 0.04 0.27 0.72 -0.51 4.01 4.53 1greA1 ALA 195 H 0.02 0.11 0.23 -0.55 8.40 8.22 1greA1 ALA 195 HA -0.02 0.30 0.87 -0.75 4.34 4.74 1greA1 ALA 195 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 1greA1 GLY 196 H -0.00 0.13 0.13 -0.55 8.43 8.14 1greA1 GLY 196 HA2 0.05 0.12 0.61 -0.51 4.01 4.28 1greA1 GLY 196 HA3 0.04 0.08 0.36 -0.51 4.01 3.98 1greA1 TYR 197 H 0.26 0.19 0.13 -0.55 8.29 8.32 1greA1 TYR 197 HA -0.07 0.13 0.28 -0.75 4.56 4.14 1greA1 TYR 197 HB2 -0.02 0.04 0.06 -0.04 3.06 3.09 1greA1 TYR 197 HB3 0.05 0.02 0.10 -0.04 2.98 3.11 1greA1 TYR 197 HD2 0.05 -0.03 -0.03 -0.04 7.15 7.10 1greA1 TYR 197 HE2 0.06 0.03 -0.01 -0.04 6.85 6.89 1greA1 ILE 198 H -0.62 0.06 -0.19 -0.55 8.25 6.96 1greA1 ILE 198 HA -0.37 0.12 0.37 -0.75 4.18 3.56 1greA1 ILE 198 HB -0.31 -0.04 0.06 -0.04 1.89 1.56 1greA1 ILE 198 HG12 -0.43 0.08 0.01 -0.04 1.49 1.11 1greA1 ILE 198 HG13 -1.62 -0.09 0.00 -0.04 1.21 -0.54 1greA1 ILE 198 HG23 -0.16 0.03 -0.11 -0.04 0.93 0.65 1greA1 ILE 198 HD13 -0.16 0.01 -0.02 -0.04 0.88 0.67 1greA1 ALA 199 H -0.13 0.03 -0.29 -0.55 8.40 7.47 1greA1 ALA 199 HA -0.08 0.07 0.28 -0.75 4.34 3.85 1greA1 ALA 199 HB3 -0.04 0.09 -0.19 -0.04 1.41 1.23 1greA1 VAL 200 H -0.05 0.38 -0.27 -0.55 8.24 7.75 1greA1 VAL 200 HA -0.01 0.08 0.26 -0.75 4.13 3.70 1greA1 VAL 200 HB -0.01 0.00 -0.01 -0.04 2.12 2.06 1greA1 VAL 200 HG13 -0.00 0.01 -0.22 -0.04 0.97 0.72 1greA1 VAL 200 HG23 -0.06 0.02 -0.16 -0.04 0.95 0.71 1greA1 GLU 201 H -0.02 0.55 -0.23 -0.55 8.60 8.35 1greA1 GLU 201 HA 0.10 0.12 0.34 -0.75 4.29 4.09 1greA1 GLU 201 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 1greA1 GLU 201 HB3 0.10 0.03 -0.02 -0.04 1.99 2.05 1greA1 GLU 201 HG2 0.11 0.14 -0.23 -0.04 2.34 2.32 1greA1 GLU 201 HG3 0.13 0.12 -0.03 -0.04 2.34 2.52 1greA1 MET 202 H -0.11 0.60 -0.09 -0.55 8.47 8.33 1greA1 MET 202 HA -0.24 0.04 0.41 -0.75 4.52 3.98 1greA1 MET 202 HB2 -0.16 0.05 0.00 -0.04 2.15 2.01 1greA1 MET 202 HB3 -0.34 -0.02 -0.06 -0.04 2.03 1.57 1greA1 MET 202 HG2 -0.24 0.16 0.11 -0.04 2.63 2.61 1greA1 MET 202 HG3 -0.24 -0.11 -0.10 -0.04 2.56 2.07 1greA1 MET 202 HE3 -0.56 -0.01 -0.10 -0.04 2.10 1.40 1greA1 ALA 203 H -0.03 0.57 -0.19 -0.55 8.40 8.20 1greA1 ALA 203 HA 0.00 0.00 0.34 -0.75 4.34 3.93 1greA1 ALA 203 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.34 1greA1 GLY 204 H 0.08 0.43 -0.30 -0.55 8.43 8.10 1greA1 GLY 204 HA2 0.08 0.08 0.38 -0.51 4.01 4.04 1greA1 GLY 204 HA3 0.26 0.02 0.25 -0.51 4.01 4.03 1greA1 ILE 205 H 0.14 0.40 -0.19 -0.55 8.25 8.06 1greA1 ILE 205 HA 0.10 0.05 0.49 -0.75 4.18 4.07 1greA1 ILE 205 HB 0.15 0.04 0.14 -0.04 1.89 2.19 1greA1 ILE 205 HG12 0.25 0.00 -0.21 -0.04 1.49 1.49 1greA1 ILE 205 HG13 0.33 0.05 -0.01 -0.04 1.21 1.54 1greA1 ILE 205 HG23 0.24 -0.00 -0.20 -0.04 0.93 0.92 1greA1 ILE 205 HD13 0.18 -0.02 -0.10 -0.04 0.88 0.90 1greA1 LEU 206 H 0.13 0.55 -0.06 -0.55 8.37 8.45 1greA1 LEU 206 HA 0.24 -0.01 0.24 -0.75 4.35 4.07 1greA1 LEU 206 HB2 0.09 0.07 0.09 -0.04 1.64 1.84 1greA1 LEU 206 HB3 0.09 -0.01 -0.08 -0.04 1.64 1.60 1greA1 LEU 206 HG 0.41 -0.01 0.01 -0.04 1.64 2.01 1greA1 LEU 206 HD13 0.14 -0.03 -0.14 -0.04 0.93 0.87 1greA1 LEU 206 HD23 0.24 0.00 -0.04 -0.04 0.89 1.05 1greA1 SER 207 H 0.04 0.51 -0.24 -0.55 8.46 8.23 1greA1 SER 207 HA 0.01 0.24 0.41 -0.75 4.49 4.41 1greA1 SER 207 HB2 0.01 -0.06 0.08 -0.04 3.95 3.93 1greA1 SER 207 HB3 -0.01 0.01 0.11 -0.04 3.93 4.00 1greA1 ALA 208 H -0.08 0.45 -0.17 -0.55 8.40 8.05 1greA1 ALA 208 HA -0.09 0.07 0.35 -0.75 4.34 3.92 1greA1 ALA 208 HB3 -0.31 -0.01 0.14 -0.04 1.41 1.19 1greA1 LEU 209 H -0.05 0.40 -0.30 -0.55 8.37 7.88 1greA1 LEU 209 HA -0.24 0.04 0.61 -0.75 4.35 4.02 1greA1 LEU 209 HB2 0.11 0.05 0.02 -0.04 1.64 1.77 1greA1 LEU 209 HB3 -0.19 -0.13 0.09 -0.04 1.64 1.36 1greA1 LEU 209 HG -0.16 0.21 0.02 -0.04 1.64 1.67 1greA1 LEU 209 HD13 -0.16 -0.05 -0.10 -0.04 0.93 0.58 1greA1 LEU 209 HD23 -0.77 -0.02 -0.19 -0.04 0.89 -0.14 1greA1 GLY 210 H 0.01 0.48 -0.38 -0.55 8.43 7.99 1greA1 GLY 210 HA2 0.04 0.04 0.26 -0.51 4.01 3.84 1greA1 GLY 210 HA3 0.07 0.06 0.76 -0.51 4.01 4.39 1greA1 SER 211 H 0.06 0.46 0.03 -0.55 8.46 8.45 1greA1 SER 211 HA 0.01 0.21 0.57 -0.75 4.49 4.52 1greA1 SER 211 HB2 0.04 -0.06 -0.02 -0.04 3.95 3.87 1greA1 SER 211 HB3 0.03 -0.16 -0.30 -0.04 3.93 3.45 1greA1 LYS 212 H -0.01 0.62 0.32 -0.55 8.42 8.80 1greA1 LYS 212 HA -0.00 0.13 0.73 -0.75 4.32 4.42 1greA1 LYS 212 HB2 -0.01 0.04 0.17 -0.04 1.87 2.03 1greA1 LYS 212 HB3 -0.01 0.04 0.34 -0.04 1.79 2.12 1greA1 LYS 212 HG2 -0.02 -0.08 0.04 -0.04 1.46 1.37 1greA1 LYS 212 HG3 -0.01 0.04 -0.12 -0.04 1.46 1.33 1greA1 LYS 212 HD2 -0.01 0.00 0.05 -0.04 1.69 1.69 1greA1 LYS 212 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.58 1greA1 LYS 212 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1greA1 LYS 212 HE3 -0.01 0.09 0.07 -0.04 2.99 3.10 1greA1 THR 213 H -0.01 0.32 0.19 -0.55 8.28 8.24 1greA1 THR 213 HA -0.02 0.29 0.98 -0.75 4.39 4.89 1greA1 THR 213 HB -0.00 0.04 0.08 -0.04 4.32 4.40 1greA1 THR 213 HG23 -0.01 -0.03 -0.24 -0.04 1.22 0.90 1greA1 SER 214 H -0.03 0.57 0.45 -0.55 8.46 8.90 1greA1 SER 214 HA -0.02 0.27 1.01 -0.75 4.49 5.00 1greA1 SER 214 HB2 -0.04 -0.09 0.13 -0.04 3.95 3.90 1greA1 SER 214 HB3 -0.03 -0.00 -0.02 -0.04 3.93 3.84 1greA1 LEU 215 H -0.02 0.79 0.28 -0.55 8.37 8.87 1greA1 LEU 215 HA -0.04 0.16 0.93 -0.75 4.35 4.64 1greA1 LEU 215 HB2 -0.02 -0.00 -0.13 -0.04 1.64 1.44 1greA1 LEU 215 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.59 1greA1 LEU 215 HG -0.03 -0.01 -0.28 -0.04 1.64 1.29 1greA1 LEU 215 HD13 -0.03 0.03 -0.13 -0.04 0.93 0.76 1greA1 LEU 215 HD23 -0.02 -0.03 -0.15 -0.04 0.89 0.65 1greA1 MET 216 H -0.04 0.83 0.35 -0.55 8.47 9.06 1greA1 MET 216 HA -0.02 0.23 0.92 -0.75 4.52 4.89 1greA1 MET 216 HB2 -0.04 -0.01 -0.08 -0.04 2.15 1.98 1greA1 MET 216 HB3 -0.03 -0.09 0.13 -0.04 2.03 2.00 1greA1 MET 216 HG2 0.00 0.16 -0.33 -0.04 2.63 2.43 1greA1 MET 216 HG3 -0.01 0.05 -0.14 -0.04 2.56 2.43 1greA1 MET 216 HE3 -0.05 0.00 -0.21 -0.04 2.10 1.81 1greA1 ILE 217 H -0.03 0.63 0.23 -0.55 8.25 8.52 1greA1 ILE 217 HA -0.00 0.00 0.84 -0.75 4.18 4.27 1greA1 ILE 217 HB -0.03 -0.15 -0.09 -0.04 1.89 1.58 1greA1 ILE 217 HG12 -0.07 0.17 -0.17 -0.04 1.49 1.38 1greA1 ILE 217 HG13 -0.14 0.05 -0.29 -0.04 1.21 0.78 1greA1 ILE 217 HG23 -0.03 0.06 -0.41 -0.04 0.93 0.51 1greA1 ILE 217 HD13 -0.08 0.01 -0.50 -0.04 0.88 0.27 1greA1 ARG 218 H 0.02 0.02 0.14 -0.55 8.46 8.08 1greA1 ARG 218 HA -0.06 0.30 0.39 -0.75 4.34 4.21 1greA1 ARG 218 HB2 0.04 -0.07 -0.01 -0.04 1.90 1.82 1greA1 ARG 218 HB3 -0.11 0.07 0.07 -0.04 1.80 1.79 1greA1 ARG 218 HG2 0.03 0.15 -0.02 -0.04 1.67 1.79 1greA1 ARG 218 HG3 0.05 -0.13 0.10 -0.04 1.67 1.65 1greA1 ARG 218 HD2 0.06 -0.00 0.01 -0.04 3.22 3.24 1greA1 ARG 218 HD3 0.09 -0.06 0.02 -0.04 3.22 3.23 1greA1 HIS 219 H -0.05 -0.02 -0.22 -0.55 8.41 7.57 1greA1 HIS 219 HA -0.66 0.34 0.95 -0.75 4.63 4.51 1greA1 HIS 219 HB2 -0.15 -0.03 0.16 -0.04 3.26 3.21 1greA1 HIS 219 HB3 -0.18 -0.03 0.24 -0.04 3.20 3.19 1greA1 HIS 219 HD2 -0.03 -0.14 -0.13 -0.04 6.97 6.62 1greA1 HIS 219 HE1 0.07 0.03 -0.01 -0.04 7.75 7.80 1greA1 ASP 220 H -0.16 0.10 0.16 -0.55 8.40 7.95 1greA1 ASP 220 HA -0.37 0.25 0.90 -0.75 4.63 4.65 1greA1 ASP 220 HB2 -0.00 0.06 0.09 -0.04 2.71 2.81 1greA1 ASP 220 HB3 -0.04 0.05 -0.01 -0.04 2.70 2.66 1greA1 LYS 221 H -0.08 0.06 0.07 -0.55 8.42 7.92 1greA1 LYS 221 HA -0.05 0.22 0.82 -0.75 4.32 4.56 1greA1 LYS 221 HB2 -0.04 -0.10 -0.06 -0.04 1.87 1.64 1greA1 LYS 221 HB3 -0.04 0.17 -0.06 -0.04 1.79 1.82 1greA1 LYS 221 HG2 -0.02 0.10 -0.09 -0.04 1.46 1.41 1greA1 LYS 221 HG3 -0.02 0.01 -0.63 -0.04 1.46 0.77 1greA1 LYS 221 HD2 -0.01 -0.06 -0.11 -0.04 1.69 1.47 1greA1 LYS 221 HD3 -0.01 -0.03 -0.17 -0.04 1.68 1.42 1greA1 LYS 221 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.90 1greA1 LYS 221 HE3 0.01 0.04 -0.09 -0.04 2.99 2.91 1greA1 VAL 222 H -0.05 0.22 0.12 -0.55 8.24 7.99 1greA1 VAL 222 HA -0.04 0.06 0.74 -0.75 4.13 4.14 1greA1 VAL 222 HB -0.07 0.01 0.08 -0.04 2.12 2.11 1greA1 VAL 222 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.85 1greA1 VAL 222 HG23 -0.08 0.02 -0.19 -0.04 0.95 0.66 1greA1 LEU 223 H -0.06 0.79 0.29 -0.55 8.37 8.84 1greA1 LEU 223 HA -0.07 -0.08 0.35 -0.75 4.35 3.80 1greA1 LEU 223 HB2 -0.31 0.17 -0.15 -0.04 1.64 1.31 1greA1 LEU 223 HB3 -0.93 -0.09 0.07 -0.04 1.64 0.65 1greA1 LEU 223 HG -0.21 0.03 -0.24 -0.04 1.64 1.17 1greA1 LEU 223 HD13 -0.54 0.02 -0.14 -0.04 0.93 0.22 1greA1 LEU 223 HD23 -0.27 0.00 -0.10 -0.04 0.89 0.48 1greA1 ARG 224 H -0.00 0.10 -0.19 -0.55 8.46 7.82 1greA1 ARG 224 HA 0.00 0.17 0.19 -0.75 4.34 3.95 1greA1 ARG 224 HB2 -0.05 -0.05 0.03 -0.04 1.90 1.79 1greA1 ARG 224 HB3 -0.07 0.04 0.05 -0.04 1.80 1.79 1greA1 ARG 224 HG2 -0.05 0.02 -0.17 -0.04 1.67 1.44 1greA1 ARG 224 HG3 -0.05 0.09 -0.32 -0.04 1.67 1.36 1greA1 ARG 224 HD2 -0.12 0.01 0.01 -0.04 3.22 3.08 1greA1 ARG 224 HD3 -0.07 -0.07 0.07 -0.04 3.22 3.11 1greA1 SER 225 H 0.16 -0.06 -0.43 -0.55 8.46 7.58 1greA1 SER 225 HA 0.03 0.19 0.61 -0.75 4.49 4.57 1greA1 SER 225 HB2 0.02 0.04 0.09 -0.04 3.95 4.06 1greA1 SER 225 HB3 0.06 -0.02 0.01 -0.04 3.93 3.94 1greA1 PHE 226 H 0.40 0.42 -0.25 -0.55 8.34 8.35 1greA1 PHE 226 HA -0.04 0.09 0.53 -0.75 4.62 4.45 1greA1 PHE 226 HB2 -0.03 0.22 -0.01 -0.04 3.15 3.28 1greA1 PHE 226 HB3 -0.05 -0.11 0.05 -0.04 3.06 2.91 1greA1 PHE 226 HD2 -0.00 -0.07 -0.10 -0.04 7.28 7.06 1greA1 PHE 226 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.19 1greA1 PHE 226 HZ -0.05 -0.03 -0.10 -0.04 7.32 7.10 1greA1 ASP 227 H -0.08 0.13 0.11 -0.55 8.40 8.01 1greA1 ASP 227 HA -0.14 0.02 0.44 -0.75 4.63 4.19 1greA1 ASP 227 HB2 -0.96 0.12 0.15 -0.04 2.71 1.98 1greA1 ASP 227 HB3 -0.39 -0.00 0.12 -0.04 2.70 2.38 1greA1 SER 228 H -0.06 0.11 0.20 -0.55 8.46 8.16 1greA1 SER 228 HA -0.01 0.14 0.32 -0.75 4.49 4.19 1greA1 SER 228 HB2 -0.01 0.08 0.10 -0.04 3.95 4.07 1greA1 SER 228 HB3 -0.02 0.04 0.15 -0.04 3.93 4.06 1greA1 MET 229 H -0.04 -0.00 -0.38 -0.55 8.47 7.50 1greA1 MET 229 HA -0.00 0.15 0.38 -0.75 4.52 4.30 1greA1 MET 229 HB2 0.00 0.05 0.00 -0.04 2.15 2.17 1greA1 MET 229 HB3 -0.00 -0.06 -0.02 -0.04 2.03 1.90 1greA1 MET 229 HG2 0.02 -0.01 -0.43 -0.04 2.63 2.17 1greA1 MET 229 HG3 0.01 0.04 -0.02 -0.04 2.56 2.55 1greA1 MET 229 HE3 0.07 -0.01 -0.27 -0.04 2.10 1.84 1greA1 ILE 230 H -0.01 0.19 -0.28 -0.55 8.25 7.61 1greA1 ILE 230 HA 0.01 0.10 0.38 -0.75 4.18 3.91 1greA1 ILE 230 HB 0.09 0.09 0.01 -0.04 1.89 2.04 1greA1 ILE 230 HG12 0.06 -0.10 -0.07 -0.04 1.49 1.35 1greA1 ILE 230 HG13 0.18 0.01 -0.03 -0.04 1.21 1.33 1greA1 ILE 230 HG23 0.00 0.01 -0.18 -0.04 0.93 0.72 1greA1 ILE 230 HD13 0.07 0.03 -0.30 -0.04 0.88 0.63 1greA1 SER 231 H 0.00 0.43 -0.16 -0.55 8.46 8.19 1greA1 SER 231 HA -0.07 0.05 0.41 -0.75 4.49 4.13 1greA1 SER 231 HB2 -0.04 0.08 -0.04 -0.04 3.95 3.91 1greA1 SER 231 HB3 -0.03 0.19 -0.10 -0.04 3.93 3.96 1greA1 THR 232 H -0.01 0.39 -0.39 -0.55 8.28 7.72 1greA1 THR 232 HA -0.01 0.06 0.32 -0.75 4.39 4.00 1greA1 THR 232 HB -0.00 0.06 0.12 -0.04 4.32 4.46 1greA1 THR 232 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 1greA1 ASN 233 H -0.01 0.48 -0.03 -0.55 8.53 8.43 1greA1 ASN 233 HA -0.01 0.05 0.43 -0.75 4.76 4.48 1greA1 ASN 233 HB2 -0.00 0.10 0.13 -0.04 2.88 3.06 1greA1 ASN 233 HB3 -0.01 -0.02 0.04 -0.04 2.79 2.77 1greA1 ASN 233 HD21 -0.01 0.03 -0.11 -0.04 7.03 6.90 1greA1 ASN 233 HD22 -0.00 -0.01 -0.18 -0.04 7.74 7.50 1greA1 CYS 234 H -0.03 0.63 -0.29 -0.55 8.50 8.26 1greA1 CYS 234 HA -0.02 0.06 0.43 -0.75 4.58 4.29 1greA1 CYS 234 HB2 -0.07 -0.00 0.02 -0.04 2.97 2.88 1greA1 CYS 234 HB3 -0.08 0.07 -0.01 -0.04 2.97 2.90 1greA1 THR 235 H -0.03 0.45 -0.23 -0.55 8.28 7.93 1greA1 THR 235 HA -0.02 -0.02 0.49 -0.75 4.39 4.08 1greA1 THR 235 HB -0.02 0.13 0.20 -0.04 4.32 4.60 1greA1 THR 235 HG23 -0.02 0.03 0.06 -0.04 1.22 1.25 1greA1 GLU 236 H -0.01 0.45 -0.13 -0.55 8.60 8.36 1greA1 GLU 236 HA -0.00 0.05 0.41 -0.75 4.29 4.00 1greA1 GLU 236 HB2 -0.00 0.04 0.07 -0.04 2.09 2.15 1greA1 GLU 236 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.96 1greA1 GLU 236 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 1greA1 GLU 236 HG3 -0.00 0.35 0.12 -0.04 2.34 2.77 1greA1 GLU 237 H -0.00 0.56 -0.12 -0.55 8.60 8.50 1greA1 GLU 237 HA 0.01 0.04 0.56 -0.75 4.29 4.14 1greA1 GLU 237 HB2 0.02 0.01 0.17 -0.04 2.09 2.25 1greA1 GLU 237 HB3 0.04 0.15 0.16 -0.04 1.99 2.29 1greA1 GLU 237 HG2 0.00 -0.00 0.07 -0.04 2.34 2.37 1greA1 GLU 237 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 1greA1 LEU 238 H 0.01 0.42 -0.22 -0.55 8.37 8.03 1greA1 LEU 238 HA 0.03 0.04 0.40 -0.75 4.35 4.06 1greA1 LEU 238 HB2 -0.00 0.14 0.16 -0.04 1.64 1.90 1greA1 LEU 238 HB3 0.00 -0.03 -0.08 -0.04 1.64 1.49 1greA1 LEU 238 HG 0.02 0.06 0.04 -0.04 1.64 1.72 1greA1 LEU 238 HD13 -0.01 -0.05 -0.07 -0.04 0.93 0.76 1greA1 LEU 238 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 1greA1 GLU 239 H -0.00 0.40 -0.11 -0.55 8.60 8.35 1greA1 GLU 239 HA -0.00 0.25 0.55 -0.75 4.29 4.33 1greA1 GLU 239 HB2 -0.00 0.05 0.18 -0.04 2.09 2.28 1greA1 GLU 239 HB3 -0.00 -0.04 0.11 -0.04 1.99 2.02 1greA1 GLU 239 HG2 -0.01 -0.01 0.15 -0.04 2.34 2.44 1greA1 GLU 239 HG3 -0.01 0.13 0.17 -0.04 2.34 2.60 1greA1 ASN 240 H -0.00 0.45 -0.20 -0.55 8.53 8.24 1greA1 ASN 240 HA -0.01 0.01 0.34 -0.75 4.76 4.35 1greA1 ASN 240 HB2 -0.00 0.06 0.12 -0.04 2.88 3.02 1greA1 ASN 240 HB3 -0.01 -0.02 0.07 -0.04 2.79 2.79 1greA1 ASN 240 HD21 -0.01 -0.11 -0.07 -0.04 7.03 6.80 1greA1 ASN 240 HD22 -0.00 -0.06 -0.05 -0.04 7.74 7.58 1greA1 ALA 241 H 0.00 0.36 -0.41 -0.55 8.40 7.81 1greA1 ALA 241 HA -0.01 0.12 0.85 -0.75 4.34 4.54 1greA1 ALA 241 HB3 0.00 -0.02 0.14 -0.04 1.41 1.48 1greA1 GLY 242 H -0.01 0.42 -0.38 -0.55 8.43 7.92 1greA1 GLY 242 HA2 -0.01 0.01 0.25 -0.51 4.01 3.75 1greA1 GLY 242 HA3 -0.02 0.07 0.46 -0.51 4.01 4.02 1greA1 VAL 243 H -0.00 0.45 -0.03 -0.55 8.24 8.11 1greA1 VAL 243 HA -0.01 0.21 0.74 -0.75 4.13 4.32 1greA1 VAL 243 HB 0.00 -0.05 -0.11 -0.04 2.12 1.92 1greA1 VAL 243 HG13 -0.01 -0.04 -0.34 -0.04 0.97 0.54 1greA1 VAL 243 HG23 0.01 0.00 -0.16 -0.04 0.95 0.76 1greA1 GLU 244 H -0.01 0.61 0.34 -0.55 8.60 8.99 1greA1 GLU 244 HA -0.01 0.10 0.68 -0.75 4.29 4.31 1greA1 GLU 244 HB2 -0.01 0.07 0.06 -0.04 2.09 2.17 1greA1 GLU 244 HB3 -0.01 -0.01 0.21 -0.04 1.99 2.14 1greA1 GLU 244 HG2 -0.01 -0.09 -0.44 -0.04 2.34 1.76 1greA1 GLU 244 HG3 -0.01 0.03 -0.10 -0.04 2.34 2.22 1greA1 VAL 245 H -0.01 0.23 0.15 -0.55 8.24 8.07 1greA1 VAL 245 HA -0.02 0.18 0.74 -0.75 4.13 4.28 1greA1 VAL 245 HB -0.01 0.00 0.18 -0.04 2.12 2.25 1greA1 VAL 245 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.67 1greA1 VAL 245 HG23 -0.02 0.03 -0.08 -0.04 0.95 0.84 1greA1 LEU 246 H -0.02 0.65 0.27 -0.55 8.37 8.72 1greA1 LEU 246 HA 0.00 0.11 0.70 -0.75 4.35 4.41 1greA1 LEU 246 HB2 -0.01 -0.13 0.18 -0.04 1.64 1.64 1greA1 LEU 246 HB3 0.00 0.04 -0.02 -0.04 1.64 1.62 1greA1 LEU 246 HG -0.02 0.06 -0.13 -0.04 1.64 1.51 1greA1 LEU 246 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1greA1 LEU 246 HD23 -0.00 0.02 -0.17 -0.04 0.89 0.70 1greA1 LYS 247 H 0.01 0.20 0.05 -0.55 8.42 8.12 1greA1 LYS 247 HA -0.12 0.10 0.66 -0.75 4.32 4.21 1greA1 LYS 247 HB2 0.06 -0.03 0.02 -0.04 1.87 1.87 1greA1 LYS 247 HB3 -0.32 0.09 0.15 -0.04 1.79 1.67 1greA1 LYS 247 HG2 -0.09 -0.04 -0.11 -0.04 1.46 1.18 1greA1 LYS 247 HG3 -0.02 0.05 -0.07 -0.04 1.46 1.38 1greA1 LYS 247 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 1greA1 LYS 247 HD3 -0.03 -0.02 0.12 -0.04 1.68 1.71 1greA1 LYS 247 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.92 1greA1 LYS 247 HE3 -0.00 0.04 0.05 -0.04 2.99 3.04 1greA1 PHE 248 H -0.47 0.48 0.01 -0.55 8.34 7.82 1greA1 PHE 248 HA -0.08 0.23 0.18 -0.75 4.62 4.20 1greA1 PHE 248 HB2 -0.02 0.03 -0.28 -0.04 3.15 2.83 1greA1 PHE 248 HB3 -0.04 0.06 -0.05 -0.04 3.06 2.98 1greA1 PHE 248 HD2 -0.06 0.08 -0.08 -0.04 7.28 7.17 1greA1 PHE 248 HE2 0.02 -0.02 -0.00 -0.04 7.38 7.33 1greA1 PHE 248 HZ 0.05 -0.05 -0.01 -0.04 7.32 7.27 1greA1 SER 249 H -0.01 0.52 -0.13 -0.55 8.46 8.30 1greA1 SER 249 HA 0.05 0.38 1.21 -0.75 4.49 5.38 1greA1 SER 249 HB2 0.01 -0.05 -0.16 -0.04 3.95 3.71 1greA1 SER 249 HB3 0.02 -0.06 -0.12 -0.04 3.93 3.74 1greA1 GLN 250 H 0.04 0.56 0.29 -0.55 8.47 8.82 1greA1 GLN 250 HA 0.06 0.04 0.51 -0.75 4.36 4.23 1greA1 GLN 250 HB2 0.08 -0.08 0.12 -0.04 2.15 2.23 1greA1 GLN 250 HB3 0.04 0.07 -0.18 -0.04 2.02 1.91 1greA1 GLN 250 HG2 0.04 0.02 -0.07 -0.04 2.40 2.35 1greA1 GLN 250 HG3 0.05 0.11 -0.18 -0.04 2.39 2.33 1greA1 GLN 250 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 1greA1 GLN 250 HE22 0.03 0.06 -0.06 -0.04 7.69 7.69 1greA1 VAL 251 H 0.15 0.10 0.11 -0.55 8.24 8.04 1greA1 VAL 251 HA 0.07 0.20 0.80 -0.75 4.13 4.44 1greA1 VAL 251 HB 0.37 -0.04 0.07 -0.04 2.12 2.47 1greA1 VAL 251 HG13 0.19 0.03 -0.19 -0.04 0.97 0.96 1greA1 VAL 251 HG23 -0.02 -0.00 -0.11 -0.04 0.95 0.78 1greA1 LYS 252 H 0.06 0.71 0.45 -0.55 8.42 9.09 1greA1 LYS 252 HA 0.06 0.18 0.88 -0.75 4.32 4.68 1greA1 LYS 252 HB2 0.04 -0.05 -0.08 -0.04 1.87 1.74 1greA1 LYS 252 HB3 0.04 0.00 -0.03 -0.04 1.79 1.76 1greA1 LYS 252 HG2 0.03 0.02 -0.03 -0.04 1.46 1.45 1greA1 LYS 252 HG3 0.03 0.00 0.04 -0.04 1.46 1.49 1greA1 LYS 252 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 1greA1 LYS 252 HD3 0.02 -0.02 -0.13 -0.04 1.68 1.52 1greA1 LYS 252 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.91 1greA1 LYS 252 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 1greA1 GLU 253 H 0.07 0.27 0.32 -0.55 8.60 8.70 1greA1 GLU 253 HA 0.09 0.15 0.40 -0.75 4.29 4.17 1greA1 GLU 253 HB2 0.04 0.07 0.23 -0.04 2.09 2.39 1greA1 GLU 253 HB3 0.04 -0.06 -0.42 -0.04 1.99 1.50 1greA1 GLU 253 HG2 0.03 -0.11 -0.23 -0.04 2.34 1.99 1greA1 GLU 253 HG3 0.04 0.09 -0.25 -0.04 2.34 2.17 1greA1 VAL 254 H 0.08 0.76 0.29 -0.55 8.24 8.82 1greA1 VAL 254 HA 0.03 0.23 1.14 -0.75 4.13 4.78 1greA1 VAL 254 HB 0.11 0.06 -0.02 -0.04 2.12 2.22 1greA1 VAL 254 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 1greA1 VAL 254 HG23 0.14 -0.02 -0.27 -0.04 0.95 0.76 1greA1 LYS 255 H 0.01 0.49 0.30 -0.55 8.42 8.67 1greA1 LYS 255 HA 0.02 0.11 0.77 -0.75 4.32 4.46 1greA1 LYS 255 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 1greA1 LYS 255 HB3 0.02 0.08 -0.22 -0.04 1.79 1.62 1greA1 LYS 255 HG2 0.01 0.02 -0.11 -0.04 1.46 1.35 1greA1 LYS 255 HG3 0.00 -0.03 -0.22 -0.04 1.46 1.17 1greA1 LYS 255 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 1greA1 LYS 255 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.53 1greA1 LYS 255 HE2 0.00 -0.02 -0.11 -0.04 2.99 2.82 1greA1 LYS 255 HE3 0.00 0.01 -0.14 -0.04 2.99 2.82 1greA1 LYS 256 H 0.01 0.15 0.15 -0.55 8.42 8.17 1greA1 LYS 256 HA -0.00 0.14 0.65 -0.75 4.32 4.35 1greA1 LYS 256 HB2 0.01 -0.05 0.13 -0.04 1.87 1.92 1greA1 LYS 256 HB3 0.00 -0.04 0.23 -0.04 1.79 1.95 1greA1 LYS 256 HG2 0.00 -0.05 0.03 -0.04 1.46 1.40 1greA1 LYS 256 HG3 -0.00 0.08 -0.06 -0.04 1.46 1.43 1greA1 LYS 256 HD2 -0.01 0.03 0.04 -0.04 1.69 1.70 1greA1 LYS 256 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 1greA1 LYS 256 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 1greA1 LYS 256 HE3 -0.01 0.07 -0.02 -0.04 2.99 2.99 1greA1 THR 257 H -0.01 0.58 0.34 -0.55 8.28 8.64 1greA1 THR 257 HA -0.00 0.16 0.78 -0.75 4.39 4.56 1greA1 THR 257 HB -0.01 -0.10 0.09 -0.04 4.32 4.27 1greA1 THR 257 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.03 1greA1 LEU 258 H -0.01 0.13 0.09 -0.55 8.37 8.04 1greA1 LEU 258 HA -0.01 0.09 0.29 -0.75 4.35 3.96 1greA1 LEU 258 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.67 1greA1 LEU 258 HB3 -0.01 0.04 0.03 -0.04 1.64 1.65 1greA1 LEU 258 HG -0.00 -0.02 0.05 -0.04 1.64 1.62 1greA1 LEU 258 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 1greA1 LEU 258 HD23 -0.01 0.01 0.03 -0.04 0.89 0.89 1greA1 SER 259 H -0.01 0.01 -0.53 -0.55 8.46 7.38 1greA1 SER 259 HA -0.02 0.16 0.78 -0.75 4.49 4.65 1greA1 SER 259 HB2 -0.01 -0.05 0.05 -0.04 3.95 3.89 1greA1 SER 259 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 1greA1 GLY 260 H -0.02 0.24 0.02 -0.55 8.43 8.13 1greA1 GLY 260 HA2 -0.03 0.07 0.33 -0.51 4.01 3.87 1greA1 GLY 260 HA3 -0.03 0.16 0.69 -0.51 4.01 4.32 1greA1 LEU 261 H -0.04 0.66 0.34 -0.55 8.37 8.79 1greA1 LEU 261 HA -0.02 0.23 1.01 -0.75 4.35 4.82 1greA1 LEU 261 HB2 -0.05 -0.07 -0.09 -0.04 1.64 1.38 1greA1 LEU 261 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 1greA1 LEU 261 HG -0.04 0.05 -0.12 -0.04 1.64 1.49 1greA1 LEU 261 HD13 -0.06 0.01 -0.19 -0.04 0.93 0.65 1greA1 LEU 261 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.69 1greA1 GLU 262 H -0.01 0.62 0.35 -0.55 8.60 9.01 1greA1 GLU 262 HA -0.02 0.35 1.10 -0.75 4.29 4.97 1greA1 GLU 262 HB2 -0.01 -0.06 -0.05 -0.04 2.09 1.93 1greA1 GLU 262 HB3 -0.00 -0.02 0.13 -0.04 1.99 2.06 1greA1 GLU 262 HG2 -0.00 -0.05 -0.38 -0.04 2.34 1.87 1greA1 GLU 262 HG3 -0.01 0.10 -0.25 -0.04 2.34 2.14 1greA1 VAL 263 H -0.02 0.87 0.33 -0.55 8.24 8.87 1greA1 VAL 263 HA -0.01 0.18 0.91 -0.75 4.13 4.47 1greA1 VAL 263 HB -0.04 -0.02 0.13 -0.04 2.12 2.15 1greA1 VAL 263 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.70 1greA1 VAL 263 HG23 -0.08 -0.00 -0.15 -0.04 0.95 0.67 1greA1 SER 264 H 0.02 0.72 0.43 -0.55 8.46 9.08 1greA1 SER 264 HA 0.01 0.22 0.91 -0.75 4.49 4.88 1greA1 SER 264 HB2 0.03 -0.03 0.27 -0.04 3.95 4.18 1greA1 SER 264 HB3 0.02 0.01 -0.04 -0.04 3.93 3.88 1greA1 MET 265 H 0.01 0.84 0.41 -0.55 8.47 9.18 1greA1 MET 265 HA 0.03 0.15 1.19 -0.75 4.52 5.13 1greA1 MET 265 HB2 0.02 0.12 -0.01 -0.04 2.15 2.24 1greA1 MET 265 HB3 0.01 -0.10 -0.27 -0.04 2.03 1.63 1greA1 MET 265 HG2 0.00 0.04 -0.11 -0.04 2.63 2.51 1greA1 MET 265 HG3 0.01 -0.04 -0.18 -0.04 2.56 2.31 1greA1 MET 265 HE3 0.00 0.00 -0.15 -0.04 2.10 1.91 1greA1 VAL 266 H 0.03 0.50 0.28 -0.55 8.24 8.51 1greA1 VAL 266 HA 0.02 0.23 0.95 -0.75 4.13 4.57 1greA1 VAL 266 HB 0.03 -0.02 0.09 -0.04 2.12 2.17 1greA1 VAL 266 HG13 0.02 0.00 -0.18 -0.04 0.97 0.76 1greA1 VAL 266 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.78 1greA1 THR 267 H 0.02 0.66 0.32 -0.55 8.28 8.73 1greA1 THR 267 HA 0.06 0.33 0.91 -0.75 4.39 4.93 1greA1 THR 267 HB 0.02 -0.00 0.17 -0.04 4.32 4.47 1greA1 THR 267 HG23 0.06 0.03 -0.11 -0.04 1.22 1.16 1greA1 ALA 268 H 0.09 0.75 0.12 -0.55 8.40 8.80 1greA1 ALA 268 HA -0.02 0.15 0.87 -0.75 4.34 4.59 1greA1 ALA 268 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.35 1greA1 VAL 269 H -0.06 0.14 -0.18 -0.55 8.24 7.59 1greA1 VAL 269 HA -0.70 0.07 0.45 -0.75 4.13 3.20 1greA1 VAL 269 HB -0.09 -0.03 -0.06 -0.04 2.12 1.90 1greA1 VAL 269 HG13 -0.17 0.04 -0.17 -0.04 0.97 0.63 1greA1 VAL 269 HG23 0.06 -0.01 -0.09 -0.04 0.95 0.87 1greA1 PRO 270 HA -0.18 0.06 0.61 -0.51 4.44 4.42 1greA1 PRO 270 HB2 -0.17 -0.00 0.07 -0.04 2.28 2.14 1greA1 PRO 270 HB3 -0.14 0.01 0.12 -0.04 2.02 1.96 1greA1 PRO 270 HG2 -0.37 -0.04 0.10 -0.04 2.03 1.68 1greA1 PRO 270 HG3 -0.31 0.06 0.09 -0.04 2.03 1.82 1greA1 PRO 270 HD2 -1.64 0.02 0.21 -0.04 3.68 2.22 1greA1 PRO 270 HD3 -1.25 0.39 0.25 -0.04 3.65 3.00 1greA1 GLY 271 H -0.09 0.13 0.20 -0.55 8.43 8.13 1greA1 GLY 271 HA2 -0.05 -0.03 0.29 -0.51 4.01 3.71 1greA1 GLY 271 HA3 -0.06 0.10 0.54 -0.51 4.01 4.08 1greA1 ARG 272 H -0.08 0.24 0.09 -0.55 8.46 8.17 1greA1 ARG 272 HA -0.04 0.11 0.86 -0.75 4.34 4.52 1greA1 ARG 272 HB2 -0.08 -0.02 -0.58 -0.04 1.90 1.17 1greA1 ARG 272 HB3 -0.06 0.06 -0.29 -0.04 1.80 1.47 1greA1 ARG 272 HG2 -0.03 0.03 0.02 -0.04 1.67 1.65 1greA1 ARG 272 HG3 -0.03 0.04 0.11 -0.04 1.67 1.75 1greA1 ARG 272 HD2 -0.03 0.02 -0.15 -0.04 3.22 3.03 1greA1 ARG 272 HD3 -0.03 -0.05 -0.13 -0.04 3.22 2.96 1greA1 LEU 273 H -0.02 0.11 0.13 -0.55 8.37 8.05 1greA1 LEU 273 HA -0.02 0.12 0.65 -0.75 4.35 4.35 1greA1 LEU 273 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.65 1greA1 LEU 273 HB3 -0.01 0.10 0.07 -0.04 1.64 1.75 1greA1 LEU 273 HG -0.02 -0.06 -0.00 -0.04 1.64 1.51 1greA1 LEU 273 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1greA1 LEU 273 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.82 1greA1 PRO 274 HA -0.01 0.27 0.62 -0.51 4.44 4.81 1greA1 PRO 274 HB2 -0.00 -0.03 -0.08 -0.04 2.28 2.13 1greA1 PRO 274 HB3 -0.00 0.02 0.05 -0.04 2.02 2.04 1greA1 PRO 274 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 1greA1 PRO 274 HG3 -0.01 0.03 0.09 -0.04 2.03 2.09 1greA1 PRO 274 HD2 -0.01 0.03 0.25 -0.04 3.68 3.90 1greA1 PRO 274 HD3 -0.02 0.20 0.29 -0.04 3.65 4.07 1greA1 VAL 275 H 0.00 0.54 0.37 -0.55 8.24 8.61 1greA1 VAL 275 HA 0.00 0.10 0.90 -0.75 4.13 4.38 1greA1 VAL 275 HB -0.00 0.07 -0.05 -0.04 2.12 2.09 1greA1 VAL 275 HG13 0.01 0.00 0.08 -0.04 0.97 1.01 1greA1 VAL 275 HG23 0.00 -0.02 -0.12 -0.04 0.95 0.77 1greA1 MET 276 H 0.00 0.15 0.17 -0.55 8.47 8.24 1greA1 MET 276 HA 0.01 0.32 1.14 -0.75 4.52 5.23 1greA1 MET 276 HB2 0.01 -0.04 0.14 -0.04 2.15 2.21 1greA1 MET 276 HB3 0.01 -0.01 -0.02 -0.04 2.03 1.96 1greA1 MET 276 HG2 0.01 0.06 -0.04 -0.04 2.63 2.62 1greA1 MET 276 HG3 0.01 -0.02 -0.06 -0.04 2.56 2.44 1greA1 MET 276 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 1greA1 THR 277 H 0.01 0.71 0.37 -0.55 8.28 8.82 1greA1 THR 277 HA 0.00 0.13 0.85 -0.75 4.39 4.63 1greA1 THR 277 HB 0.00 -0.05 -0.02 -0.04 4.32 4.21 1greA1 THR 277 HG23 -0.00 0.02 -0.17 -0.04 1.22 1.02 1greA1 MET 278 H -0.00 0.18 0.15 -0.55 8.47 8.26 1greA1 MET 278 HA -0.00 0.22 0.93 -0.75 4.52 4.91 1greA1 MET 278 HB2 -0.00 -0.02 0.08 -0.04 2.15 2.16 1greA1 MET 278 HB3 -0.00 0.00 -0.14 -0.04 2.03 1.84 1greA1 MET 278 HG2 0.00 -0.02 -0.11 -0.04 2.63 2.46 1greA1 MET 278 HG3 -0.00 0.02 -0.19 -0.04 2.56 2.35 1greA1 MET 278 HE3 0.00 -0.00 -0.12 -0.04 2.10 1.94 1greA1 ILE 279 H -0.01 0.94 0.33 -0.55 8.25 8.96 1greA1 ILE 279 HA -0.02 0.24 0.94 -0.75 4.18 4.58 1greA1 ILE 279 HB -0.03 -0.15 0.14 -0.04 1.89 1.81 1greA1 ILE 279 HG12 -0.02 0.06 -0.13 -0.04 1.49 1.37 1greA1 ILE 279 HG13 -0.02 0.02 -0.21 -0.04 1.21 0.97 1greA1 ILE 279 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.79 1greA1 ILE 279 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 1greA1 PRO 280 HA -0.02 0.09 0.81 -0.51 4.44 4.82 1greA1 PRO 280 HB2 -0.01 0.05 -0.14 -0.04 2.28 2.14 1greA1 PRO 280 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 1greA1 PRO 280 HG2 -0.01 0.06 -0.01 -0.04 2.03 2.02 1greA1 PRO 280 HG3 -0.01 0.04 -0.01 -0.04 2.03 2.01 1greA1 PRO 280 HD2 -0.02 0.11 0.21 -0.04 3.68 3.94 1greA1 PRO 280 HD3 -0.01 0.38 0.08 -0.04 3.65 4.05 1greA1 ASP 281 H -0.02 0.11 0.13 -0.55 8.40 8.08 1greA1 ASP 281 HA -0.02 0.22 0.39 -0.75 4.63 4.47 1greA1 ASP 281 HB2 -0.02 0.15 0.10 -0.04 2.71 2.90 1greA1 ASP 281 HB3 -0.02 -0.02 0.20 -0.04 2.70 2.82 1greA1 VAL 282 H -0.04 0.59 0.02 -0.55 8.24 8.26 1greA1 VAL 282 HA -0.05 0.13 0.57 -0.75 4.13 4.02 1greA1 VAL 282 HB -0.06 -0.05 -0.12 -0.04 2.12 1.85 1greA1 VAL 282 HG13 -0.09 -0.02 -0.32 -0.04 0.97 0.51 1greA1 VAL 282 HG23 -0.05 0.02 -0.35 -0.04 0.95 0.53 1greA1 ASP 283 H -0.06 0.47 0.34 -0.55 8.40 8.60 1greA1 ASP 283 HA -0.06 0.10 0.79 -0.75 4.63 4.71 1greA1 ASP 283 HB2 -0.08 0.04 0.24 -0.04 2.71 2.87 1greA1 ASP 283 HB3 -0.09 0.00 0.14 -0.04 2.70 2.71 1greA1 CYS 284 H -0.08 0.44 0.27 -0.55 8.50 8.59 1greA1 CYS 284 HA -0.08 0.20 0.93 -0.75 4.58 4.88 1greA1 CYS 284 HB2 -0.10 0.03 -0.17 -0.04 2.97 2.69 1greA1 CYS 284 HB3 -0.07 -0.01 0.10 -0.04 2.97 2.94 1greA1 LEU 285 H -0.12 0.30 0.12 -0.55 8.37 8.13 1greA1 LEU 285 HA -0.23 0.27 1.03 -0.75 4.35 4.67 1greA1 LEU 285 HB2 -0.20 0.00 -0.08 -0.04 1.64 1.32 1greA1 LEU 285 HB3 -0.22 0.04 0.12 -0.04 1.64 1.54 1greA1 LEU 285 HG -0.93 -0.05 -0.29 -0.04 1.64 0.32 1greA1 LEU 285 HD13 -0.46 0.04 -0.07 -0.04 0.93 0.40 1greA1 LEU 285 HD23 -0.35 -0.00 -0.12 -0.04 0.89 0.38 1greA1 LEU 286 H -0.24 0.76 0.31 -0.55 8.37 8.65 1greA1 LEU 286 HA -0.13 0.26 0.91 -0.75 4.35 4.64 1greA1 LEU 286 HB2 -0.06 0.01 -0.17 -0.04 1.64 1.38 1greA1 LEU 286 HB3 -0.09 -0.07 0.05 -0.04 1.64 1.49 1greA1 LEU 286 HG 0.01 0.04 -0.34 -0.04 1.64 1.31 1greA1 LEU 286 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.71 1greA1 LEU 286 HD23 -0.05 -0.02 -0.44 -0.04 0.89 0.35 1greA1 TRP 287 H 0.01 0.83 0.40 -0.55 7.97 8.66 1greA1 TRP 287 HA -0.02 0.06 0.68 -0.75 4.62 4.59 1greA1 TRP 287 HB2 -0.01 0.02 0.20 -0.04 3.23 3.39 1greA1 TRP 287 HB3 -0.01 -0.06 0.11 -0.04 3.23 3.22 1greA1 TRP 287 HD1 -0.01 0.03 -0.14 -0.04 7.22 7.06 1greA1 TRP 287 HE1 -0.01 0.54 0.18 -0.04 10.20 10.86 1greA1 TRP 287 HE3 -0.01 -0.04 0.03 -0.04 7.59 7.54 1greA1 TRP 287 HZ2 -0.00 0.01 -0.05 -0.04 7.44 7.35 1greA1 TRP 287 HZ3 -0.00 -0.03 -0.03 -0.04 7.13 7.03 1greA1 TRP 287 HH2 0.00 0.01 -0.10 -0.04 7.19 7.06 1greA1 ALA 288 H 0.16 0.78 0.33 -0.55 8.40 9.12 1greA1 ALA 288 HA 0.05 0.06 0.87 -0.75 4.34 4.57 1greA1 ALA 288 HB3 -0.03 -0.02 -0.06 -0.04 1.41 1.26 1greA1 ILE 289 H 0.13 0.24 0.01 -0.55 8.25 8.08 1greA1 ILE 289 HA 0.07 0.09 0.88 -0.75 4.18 4.47 1greA1 ILE 289 HB 0.06 0.01 0.09 -0.04 1.89 2.01 1greA1 ILE 289 HG12 0.08 0.05 -0.00 -0.04 1.49 1.58 1greA1 ILE 289 HG13 0.01 -0.01 -0.22 -0.04 1.21 0.95 1greA1 ILE 289 HG23 0.24 -0.01 -0.06 -0.04 0.93 1.05 1greA1 ILE 289 HD13 -0.15 -0.00 -0.20 -0.04 0.88 0.50 1greA1 GLY 290 H 0.04 0.22 0.16 -0.55 8.43 8.30 1greA1 GLY 290 HA2 0.04 -0.01 0.26 -0.51 4.01 3.79 1greA1 GLY 290 HA3 0.04 0.20 0.62 -0.51 4.01 4.35 1greA1 ARG 291 H 0.06 0.30 0.22 -0.55 8.46 8.49 1greA1 ARG 291 HA 0.03 0.22 0.98 -0.75 4.34 4.82 1greA1 ARG 291 HB2 0.08 -0.00 -0.01 -0.04 1.90 1.93 1greA1 ARG 291 HB3 0.06 0.00 -0.05 -0.04 1.80 1.77 1greA1 ARG 291 HG2 0.04 -0.14 -0.57 -0.04 1.67 0.96 1greA1 ARG 291 HG3 0.07 -0.02 -0.11 -0.04 1.67 1.57 1greA1 ARG 291 HD2 0.04 0.05 -0.17 -0.04 3.22 3.09 1greA1 ARG 291 HD3 0.03 -0.04 -0.10 -0.04 3.22 3.07 1greA1 VAL 292 H 0.02 0.84 0.32 -0.55 8.24 8.87 1greA1 VAL 292 HA -0.03 0.22 0.93 -0.75 4.13 4.50 1greA1 VAL 292 HB -0.02 -0.03 -0.05 -0.04 2.12 1.97 1greA1 VAL 292 HG13 -0.01 0.00 -0.12 -0.04 0.97 0.80 1greA1 VAL 292 HG23 -0.05 0.07 -0.03 -0.04 0.95 0.90 1greA1 PRO 293 HA 0.04 0.01 0.43 -0.51 4.44 4.41 1greA1 PRO 293 HB2 -0.01 0.09 -0.17 -0.04 2.28 2.15 1greA1 PRO 293 HB3 0.12 0.04 -0.01 -0.04 2.02 2.13 1greA1 PRO 293 HG2 -0.27 0.04 -0.40 -0.04 2.03 1.36 1greA1 PRO 293 HG3 -1.06 -0.04 -0.26 -0.04 2.03 0.63 1greA1 PRO 293 HD2 -0.20 0.25 0.23 -0.04 3.68 3.93 1greA1 PRO 293 HD3 -0.33 0.10 0.17 -0.04 3.65 3.55 1greA1 ASN 294 H 0.04 0.57 0.20 -0.55 8.53 8.78 1greA1 ASN 294 HA 0.02 0.10 0.71 -0.75 4.76 4.83 1greA1 ASN 294 HB2 0.03 0.05 -0.17 -0.04 2.88 2.75 1greA1 ASN 294 HB3 0.03 -0.02 0.16 -0.04 2.79 2.93 1greA1 ASN 294 HD21 0.00 -0.05 -0.06 -0.04 7.03 6.89 1greA1 ASN 294 HD22 0.01 0.07 -0.14 -0.04 7.74 7.63 1greA1 THR 295 H 0.02 0.25 0.08 -0.55 8.28 8.08 1greA1 THR 295 HA 0.06 0.17 0.86 -0.75 4.39 4.72 1greA1 THR 295 HB 0.04 -0.03 0.05 -0.04 4.32 4.33 1greA1 THR 295 HG23 0.04 -0.02 -0.25 -0.04 1.22 0.96 1greA1 LYS 296 H 0.03 0.04 0.17 -0.55 8.42 8.11 1greA1 LYS 296 HA 0.03 0.11 0.41 -0.75 4.32 4.12 1greA1 LYS 296 HB2 0.02 0.03 0.18 -0.04 1.87 2.06 1greA1 LYS 296 HB3 0.03 0.01 0.04 -0.04 1.79 1.83 1greA1 LYS 296 HG2 0.02 0.01 0.10 -0.04 1.46 1.55 1greA1 LYS 296 HG3 0.01 0.03 0.03 -0.04 1.46 1.50 1greA1 LYS 296 HD2 0.02 -0.01 -0.20 -0.04 1.69 1.46 1greA1 LYS 296 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 1greA1 LYS 296 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 1greA1 LYS 296 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1greA1 ASP 297 H 0.09 0.07 -0.28 -0.55 8.40 7.74 1greA1 ASP 297 HA 0.08 0.25 0.92 -0.75 4.63 5.12 1greA1 ASP 297 HB2 0.17 -0.04 0.02 -0.04 2.71 2.82 1greA1 ASP 297 HB3 0.09 0.07 0.15 -0.04 2.70 2.97 1greA1 LEU 298 H 0.11 0.31 -0.30 -0.55 8.37 7.94 1greA1 LEU 298 HA 0.07 0.26 0.63 -0.75 4.35 4.56 1greA1 LEU 298 HB2 0.13 0.18 0.12 -0.04 1.64 2.03 1greA1 LEU 298 HB3 0.26 -0.00 -0.01 -0.04 1.64 1.85 1greA1 LEU 298 HG 0.06 -0.09 -0.06 -0.04 1.64 1.51 1greA1 LEU 298 HD13 0.12 -0.01 0.08 -0.04 0.93 1.08 1greA1 LEU 298 HD23 -0.07 0.05 0.00 -0.04 0.89 0.83 1greA1 SER 299 H 0.11 0.14 -0.12 -0.55 8.46 8.04 1greA1 SER 299 HA 0.08 0.02 0.30 -0.75 4.49 4.14 1greA1 SER 299 HB2 0.17 0.23 0.19 -0.04 3.95 4.50 1greA1 SER 299 HB3 0.10 -0.04 0.17 -0.04 3.93 4.13 1greA1 LEU 300 H 0.09 0.12 -0.05 -0.55 8.37 7.99 1greA1 LEU 300 HA -0.05 0.15 0.27 -0.75 4.35 3.97 1greA1 LEU 300 HB2 0.02 -0.01 0.05 -0.04 1.64 1.66 1greA1 LEU 300 HB3 -0.03 0.09 -0.05 -0.04 1.64 1.61 1greA1 LEU 300 HG 0.11 -0.05 0.01 -0.04 1.64 1.66 1greA1 LEU 300 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 1greA1 LEU 300 HD23 0.04 0.01 -0.05 -0.04 0.89 0.86 1greA1 ASN 301 H 0.02 0.07 -0.21 -0.55 8.53 7.87 1greA1 ASN 301 HA -0.02 0.07 0.40 -0.75 4.76 4.46 1greA1 ASN 301 HB2 0.00 0.07 0.04 -0.04 2.88 2.95 1greA1 ASN 301 HB3 0.00 0.01 0.06 -0.04 2.79 2.83 1greA1 ASN 301 HD21 0.03 0.01 -0.17 -0.04 7.03 6.86 1greA1 ASN 301 HD22 0.01 0.07 -0.55 -0.04 7.74 7.23 1greA1 LYS 302 H 0.02 0.38 -0.58 -0.55 8.42 7.68 1greA1 LYS 302 HA 0.01 0.04 0.46 -0.75 4.32 4.07 1greA1 LYS 302 HB2 0.06 0.18 -0.16 -0.04 1.87 1.91 1greA1 LYS 302 HB3 0.04 0.06 -0.13 -0.04 1.79 1.71 1greA1 LYS 302 HG2 0.03 -0.05 -0.06 -0.04 1.46 1.35 1greA1 LYS 302 HG3 0.05 -0.14 -0.06 -0.04 1.46 1.27 1greA1 LYS 302 HD2 0.10 0.25 -0.16 -0.04 1.69 1.84 1greA1 LYS 302 HD3 0.06 -0.11 -0.31 -0.04 1.68 1.28 1greA1 LYS 302 HE2 0.05 -0.07 -0.02 -0.04 2.99 2.91 1greA1 LYS 302 HE3 0.06 0.04 0.00 -0.04 2.99 3.05 1greA1 LEU 303 H -0.08 0.33 -0.26 -0.55 8.37 7.81 1greA1 LEU 303 HA -0.06 0.30 0.83 -0.75 4.35 4.66 1greA1 LEU 303 HB2 -0.33 -0.09 0.04 -0.04 1.64 1.23 1greA1 LEU 303 HB3 -0.18 -0.04 0.09 -0.04 1.64 1.47 1greA1 LEU 303 HG -0.07 0.05 -0.32 -0.04 1.64 1.26 1greA1 LEU 303 HD13 -0.37 -0.05 0.00 -0.04 0.93 0.47 1greA1 LEU 303 HD23 -0.04 0.06 0.05 -0.04 0.89 0.92 1greA1 GLY 304 H -0.06 0.04 -0.13 -0.55 8.43 7.74 1greA1 GLY 304 HA2 -0.04 -0.02 0.27 -0.51 4.01 3.71 1greA1 GLY 304 HA3 -0.04 0.07 0.34 -0.51 4.01 3.87 1greA1 ILE 305 H -0.11 0.28 -0.15 -0.55 8.25 7.72 1greA1 ILE 305 HA -0.08 0.03 0.54 -0.75 4.18 3.92 1greA1 ILE 305 HB -0.12 -0.09 0.05 -0.04 1.89 1.69 1greA1 ILE 305 HG12 -0.20 -0.02 -0.02 -0.04 1.49 1.21 1greA1 ILE 305 HG13 -0.21 0.09 -0.18 -0.04 1.21 0.87 1greA1 ILE 305 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.68 1greA1 ILE 305 HD13 -0.58 0.01 -0.00 -0.04 0.88 0.27 1greA1 GLN 306 H -0.03 0.05 0.21 -0.55 8.47 8.16 1greA1 GLN 306 HA -0.01 0.07 0.38 -0.75 4.36 4.05 1greA1 GLN 306 HB2 -0.01 -0.07 0.22 -0.04 2.15 2.24 1greA1 GLN 306 HB3 -0.00 0.00 -0.12 -0.04 2.02 1.87 1greA1 GLN 306 HG2 -0.01 0.03 0.04 -0.04 2.40 2.41 1greA1 GLN 306 HG3 -0.01 0.07 0.07 -0.04 2.39 2.48 1greA1 GLN 306 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 1greA1 GLN 306 HE22 0.00 0.04 -0.04 -0.04 7.69 7.65 1greA1 THR 307 H 0.00 0.21 0.22 -0.55 8.28 8.16 1greA1 THR 307 HA 0.03 0.28 0.94 -0.75 4.39 4.88 1greA1 THR 307 HB 0.01 -0.12 -0.20 -0.04 4.32 3.97 1greA1 THR 307 HG23 0.01 0.01 -0.36 -0.04 1.22 0.84 1greA1 ASP 308 H 0.06 0.33 0.16 -0.55 8.40 8.39 1greA1 ASP 308 HA 0.02 0.24 0.80 -0.75 4.63 4.95 1greA1 ASP 308 HB2 0.05 -0.05 0.20 -0.04 2.71 2.87 1greA1 ASP 308 HB3 0.06 0.13 0.05 -0.04 2.70 2.90 1greA1 ASP 309 H 0.02 0.18 0.15 -0.55 8.40 8.21 1greA1 ASP 309 HA -0.00 0.23 0.46 -0.75 4.63 4.56 1greA1 ASP 309 HB2 -0.00 0.04 0.15 -0.04 2.71 2.86 1greA1 ASP 309 HB3 0.00 0.04 0.08 -0.04 2.70 2.79 1greA1 LYS 310 H 0.01 -0.02 -0.30 -0.55 8.42 7.55 1greA1 LYS 310 HA -0.05 0.25 0.84 -0.75 4.32 4.60 1greA1 LYS 310 HB2 -0.33 -0.04 -0.00 -0.04 1.87 1.45 1greA1 LYS 310 HB3 -0.10 0.04 0.16 -0.04 1.79 1.85 1greA1 LYS 310 HG2 0.09 -0.08 0.02 -0.04 1.46 1.45 1greA1 LYS 310 HG3 0.11 0.03 0.02 -0.04 1.46 1.59 1greA1 LYS 310 HD2 -0.01 0.11 -0.10 -0.04 1.69 1.65 1greA1 LYS 310 HD3 0.02 -0.05 -0.17 -0.04 1.68 1.44 1greA1 LYS 310 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.97 1greA1 LYS 310 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 1greA1 GLY 311 H -0.05 0.37 -0.32 -0.55 8.43 7.89 1greA1 GLY 311 HA2 -0.04 0.07 0.20 -0.51 4.01 3.74 1greA1 GLY 311 HA3 -0.09 0.15 0.68 -0.51 4.01 4.25 1greA1 HIS 312 H -0.11 -0.12 -0.17 -0.55 8.41 7.47 1greA1 HIS 312 HA 0.02 0.20 0.43 -0.75 4.63 4.53 1greA1 HIS 312 HB2 0.00 -0.15 -0.08 -0.04 3.26 3.00 1greA1 HIS 312 HB3 0.01 0.20 -0.19 -0.04 3.20 3.18 1greA1 HIS 312 HD2 0.02 0.06 -0.28 -0.04 6.97 6.73 1greA1 HIS 312 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 1greA1 ILE 313 H 0.12 0.38 0.21 -0.55 8.25 8.41 1greA1 ILE 313 HA 0.05 0.18 0.57 -0.75 4.18 4.23 1greA1 ILE 313 HB 0.07 -0.10 -0.03 -0.04 1.89 1.79 1greA1 ILE 313 HG12 0.04 0.06 -0.09 -0.04 1.49 1.46 1greA1 ILE 313 HG13 0.05 0.00 -0.09 -0.04 1.21 1.14 1greA1 ILE 313 HG23 0.04 0.03 -0.19 -0.04 0.93 0.76 1greA1 ILE 313 HD13 0.07 -0.03 -0.03 -0.04 0.88 0.85 1greA1 ILE 314 H 0.02 0.66 0.30 -0.55 8.25 8.68 1greA1 ILE 314 HA 0.01 0.09 0.66 -0.75 4.18 4.19 1greA1 ILE 314 HB 0.01 -0.04 0.04 -0.04 1.89 1.86 1greA1 ILE 314 HG12 0.02 0.07 -0.36 -0.04 1.49 1.17 1greA1 ILE 314 HG13 0.01 -0.00 -0.27 -0.04 1.21 0.91 1greA1 ILE 314 HG23 0.00 0.01 -0.12 -0.04 0.93 0.78 1greA1 ILE 314 HD13 0.02 -0.01 -0.24 -0.04 0.88 0.61 1greA1 VAL 315 H -0.01 0.20 0.20 -0.55 8.24 8.08 1greA1 VAL 315 HA 0.04 0.41 0.95 -0.75 4.13 4.78 1greA1 VAL 315 HB 0.07 -0.13 -0.07 -0.04 2.12 1.96 1greA1 VAL 315 HG13 0.06 0.03 -0.42 -0.04 0.97 0.59 1greA1 VAL 315 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.81 1greA1 ASP 316 H 0.07 0.37 0.19 -0.55 8.40 8.49 1greA1 ASP 316 HA 0.01 0.20 0.76 -0.75 4.63 4.84 1greA1 ASP 316 HB2 0.07 -0.06 0.20 -0.04 2.71 2.88 1greA1 ASP 316 HB3 0.07 0.12 0.04 -0.04 2.70 2.89 1greA1 GLU 317 H -0.03 0.20 0.17 -0.55 8.60 8.38 1greA1 GLU 317 HA -0.09 0.11 0.30 -0.75 4.29 3.84 1greA1 GLU 317 HB2 -0.25 0.05 0.13 -0.04 2.09 1.98 1greA1 GLU 317 HB3 -0.15 -0.01 0.13 -0.04 1.99 1.92 1greA1 GLU 317 HG2 -0.59 -0.08 0.00 -0.04 2.34 1.63 1greA1 GLU 317 HG3 -1.09 0.08 -0.13 -0.04 2.34 1.16 1greA1 PHE 318 H 0.13 -0.03 -0.38 -0.55 8.34 7.51 1greA1 PHE 318 HA 0.05 0.26 0.84 -0.75 4.62 5.01 1greA1 PHE 318 HB2 0.06 -0.10 0.01 -0.04 3.15 3.08 1greA1 PHE 318 HB3 0.03 0.11 0.16 -0.04 3.06 3.33 1greA1 PHE 318 HD2 0.02 0.06 -0.06 -0.04 7.28 7.26 1greA1 PHE 318 HE2 0.02 -0.02 -0.09 -0.04 7.38 7.25 1greA1 PHE 318 HZ 0.02 -0.04 -0.05 -0.04 7.32 7.21 1greA1 GLN 319 H 0.12 0.39 -0.23 -0.55 8.47 8.20 1greA1 GLN 319 HA 0.12 0.08 0.31 -0.75 4.36 4.12 1greA1 GLN 319 HB2 0.16 0.14 0.07 -0.04 2.15 2.47 1greA1 GLN 319 HB3 0.15 0.19 0.22 -0.04 2.02 2.55 1greA1 GLN 319 HG2 0.13 -0.03 -0.39 -0.04 2.40 2.07 1greA1 GLN 319 HG3 0.11 -0.02 -0.09 -0.04 2.39 2.35 1greA1 GLN 319 HE21 0.11 -0.12 0.05 -0.04 6.97 6.97 1greA1 GLN 319 HE22 0.12 0.46 0.26 -0.04 7.69 8.49 1greA1 ASN 320 H 0.21 -0.13 -0.30 -0.55 8.53 7.77 1greA1 ASN 320 HA 0.26 0.18 0.71 -0.75 4.76 5.15 1greA1 ASN 320 HB2 0.15 -0.21 0.08 -0.04 2.88 2.86 1greA1 ASN 320 HB3 0.09 0.26 0.04 -0.04 2.79 3.14 1greA1 ASN 320 HD21 0.09 0.07 -0.01 -0.04 7.03 7.14 1greA1 ASN 320 HD22 0.21 -0.15 -0.01 -0.04 7.74 7.75 1greA1 THR 321 H -0.03 0.55 0.37 -0.55 8.28 8.62 1greA1 THR 321 HA 0.02 0.33 0.76 -0.75 4.39 4.74 1greA1 THR 321 HB -0.04 -0.16 0.23 -0.04 4.32 4.31 1greA1 THR 321 HG23 0.00 0.01 -0.19 -0.04 1.22 1.00 1greA1 ASN 322 H -0.03 0.08 0.22 -0.55 8.53 8.26 1greA1 ASN 322 HA -0.01 0.13 0.38 -0.75 4.76 4.51 1greA1 ASN 322 HB2 -0.01 0.03 0.16 -0.04 2.88 3.01 1greA1 ASN 322 HB3 -0.01 -0.03 0.11 -0.04 2.79 2.82 1greA1 ASN 322 HD21 -0.04 0.44 0.13 -0.04 7.03 7.52 1greA1 ASN 322 HD22 -0.02 -0.04 0.04 -0.04 7.74 7.68 1greA1 VAL 323 H -0.07 -0.01 -0.27 -0.55 8.24 7.33 1greA1 VAL 323 HA -0.06 0.16 0.82 -0.75 4.13 4.31 1greA1 VAL 323 HB -0.13 -0.09 0.05 -0.04 2.12 1.91 1greA1 VAL 323 HG13 -0.09 0.06 -0.07 -0.04 0.97 0.83 1greA1 VAL 323 HG23 -0.09 -0.02 -0.14 -0.04 0.95 0.65 1greA1 LYS 324 H -0.05 0.14 0.16 -0.55 8.42 8.11 1greA1 LYS 324 HA -0.06 0.01 0.45 -0.75 4.32 3.96 1greA1 LYS 324 HB2 -0.02 0.00 0.19 -0.04 1.87 1.99 1greA1 LYS 324 HB3 -0.01 0.06 0.05 -0.04 1.79 1.84 1greA1 LYS 324 HG2 0.01 -0.01 0.07 -0.04 1.46 1.49 1greA1 LYS 324 HG3 -0.01 0.00 0.04 -0.04 1.46 1.45 1greA1 LYS 324 HD2 -0.00 0.01 0.06 -0.04 1.69 1.71 1greA1 LYS 324 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 1greA1 LYS 324 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1greA1 LYS 324 HE3 -0.00 0.02 0.04 -0.04 2.99 3.00 1greA1 GLY 325 H -0.12 0.09 0.24 -0.55 8.43 8.09 1greA1 GLY 325 HA2 0.06 -0.01 0.42 -0.51 4.01 3.97 1greA1 GLY 325 HA3 -0.04 0.23 0.54 -0.51 4.01 4.23 1greA1 ILE 326 H -0.44 0.36 -0.05 -0.55 8.25 7.57 1greA1 ILE 326 HA -0.17 0.25 1.00 -0.75 4.18 4.51 1greA1 ILE 326 HB -0.16 -0.08 0.07 -0.04 1.89 1.68 1greA1 ILE 326 HG12 -0.02 0.15 -0.20 -0.04 1.49 1.38 1greA1 ILE 326 HG13 -0.11 0.12 -0.34 -0.04 1.21 0.84 1greA1 ILE 326 HG23 -0.01 -0.01 0.00 -0.04 0.93 0.87 1greA1 ILE 326 HD13 -0.17 -0.03 -0.05 -0.04 0.88 0.59 1greA1 TYR 327 H 0.07 0.64 0.43 -0.55 8.29 8.88 1greA1 TYR 327 HA 0.08 0.20 1.06 -0.75 4.56 5.15 1greA1 TYR 327 HB2 0.14 -0.13 -0.05 -0.04 3.06 2.97 1greA1 TYR 327 HB3 0.11 0.15 0.10 -0.04 2.98 3.30 1greA1 TYR 327 HD2 0.16 0.05 -0.25 -0.04 7.15 7.07 1greA1 TYR 327 HE2 0.22 -0.01 -0.07 -0.04 6.85 6.95 1greA1 ALA 328 H 0.20 0.64 0.29 -0.55 8.40 8.98 1greA1 ALA 328 HA 0.12 0.18 0.78 -0.75 4.34 4.68 1greA1 ALA 328 HB3 0.08 -0.00 -0.03 -0.04 1.41 1.42 1greA1 VAL 329 H 0.09 0.41 0.29 -0.55 8.24 8.47 1greA1 VAL 329 HA 0.10 0.24 0.71 -0.75 4.13 4.43 1greA1 VAL 329 HB 0.08 -0.06 0.12 -0.04 2.12 2.22 1greA1 VAL 329 HG13 0.11 0.05 -0.30 -0.04 0.97 0.79 1greA1 VAL 329 HG23 0.06 -0.02 -0.18 -0.04 0.95 0.76 1greA1 GLY 330 H 0.09 0.27 0.14 -0.55 8.43 8.37 1greA1 GLY 330 HA2 0.06 0.07 0.36 -0.51 4.01 3.99 1greA1 GLY 330 HA3 0.05 -0.02 0.58 -0.51 4.01 4.10 1greA1 ASP 331 H 0.05 0.08 0.17 -0.55 8.40 8.15 1greA1 ASP 331 HA 0.06 0.12 0.20 -0.75 4.63 4.25 1greA1 ASP 331 HB2 0.05 -0.12 0.12 -0.04 2.71 2.72 1greA1 ASP 331 HB3 0.07 0.10 -0.13 -0.04 2.70 2.70 1greA1 VAL 332 H 0.07 0.09 -0.45 -0.55 8.24 7.39 1greA1 VAL 332 HA 0.12 0.11 0.16 -0.75 4.13 3.76 1greA1 VAL 332 HB 0.06 -0.20 0.05 -0.04 2.12 1.98 1greA1 VAL 332 HG13 0.07 0.05 -0.20 -0.04 0.97 0.85 1greA1 VAL 332 HG23 0.07 -0.00 -0.02 -0.04 0.95 0.95 1greA1 CYS 333 H 0.07 0.35 -0.54 -0.55 8.50 7.82 1greA1 CYS 333 HA 0.07 0.24 0.62 -0.75 4.58 4.75 1greA1 CYS 333 HB2 0.01 -0.01 -0.08 -0.04 2.97 2.85 1greA1 CYS 333 HB3 -0.02 0.06 0.04 -0.04 2.97 3.01 1greA1 GLY 334 H 0.02 0.24 -0.34 -0.55 8.43 7.80 1greA1 GLY 334 HA2 -0.14 -0.00 0.19 -0.51 4.01 3.55 1greA1 GLY 334 HA3 -0.98 0.05 0.19 -0.51 4.01 2.77 1greA1 LYS 335 H -0.07 0.15 -0.38 -0.55 8.42 7.57 1greA1 LYS 335 HA -0.08 0.14 0.93 -0.75 4.32 4.56 1greA1 LYS 335 HB2 -0.13 -0.01 0.05 -0.04 1.87 1.74 1greA1 LYS 335 HB3 -0.17 0.11 -0.18 -0.04 1.79 1.52 1greA1 LYS 335 HG2 -0.30 0.02 -0.09 -0.04 1.46 1.05 1greA1 LYS 335 HG3 -0.17 -0.02 -0.33 -0.04 1.46 0.90 1greA1 LYS 335 HD2 -0.42 -0.02 -0.06 -0.04 1.69 1.15 1greA1 LYS 335 HD3 -0.28 0.02 -0.04 -0.04 1.68 1.33 1greA1 LYS 335 HE2 -0.48 0.06 -0.06 -0.04 2.99 2.47 1greA1 LYS 335 HE3 -1.61 -0.01 -0.06 -0.04 2.99 1.26 1greA1 ALA 336 H -0.00 0.17 0.06 -0.55 8.40 8.08 1greA1 ALA 336 HA 0.03 0.00 0.29 -0.75 4.34 3.90 1greA1 ALA 336 HB3 0.14 0.05 0.01 -0.04 1.41 1.58 1greA1 LEU 337 H 0.04 0.12 -0.15 -0.55 8.37 7.84 1greA1 LEU 337 HA 0.05 0.06 0.28 -0.75 4.35 3.99 1greA1 LEU 337 HB2 0.11 -0.01 0.13 -0.04 1.64 1.83 1greA1 LEU 337 HB3 0.09 -0.06 0.01 -0.04 1.64 1.64 1greA1 LEU 337 HG 0.04 0.02 -0.19 -0.04 1.64 1.48 1greA1 LEU 337 HD13 0.09 0.01 -0.06 -0.04 0.93 0.93 1greA1 LEU 337 HD23 0.04 0.00 -0.28 -0.04 0.89 0.61 1greA1 LEU 338 H 0.04 0.51 0.30 -0.55 8.37 8.67 1greA1 LEU 338 HA 0.02 0.15 0.82 -0.75 4.35 4.59 1greA1 LEU 338 HB2 -0.01 0.02 -0.04 -0.04 1.64 1.57 1greA1 LEU 338 HB3 -0.02 0.01 0.06 -0.04 1.64 1.65 1greA1 LEU 338 HG -0.03 -0.11 -0.65 -0.04 1.64 0.81 1greA1 LEU 338 HD13 -0.06 0.04 -0.11 -0.04 0.93 0.77 1greA1 LEU 338 HD23 -0.13 0.02 0.03 -0.04 0.89 0.78 1greA1 THR 339 H 0.01 0.23 0.19 -0.55 8.28 8.16 1greA1 THR 339 HA 0.00 -0.06 0.47 -0.75 4.39 4.05 1greA1 THR 339 HB 0.01 0.10 0.23 -0.04 4.32 4.62 1greA1 THR 339 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.08 1greA1 PRO 340 HA -0.01 0.10 0.41 -0.51 4.44 4.43 1greA1 PRO 340 HB2 -0.02 0.12 -0.02 -0.04 2.28 2.32 1greA1 PRO 340 HB3 -0.01 0.11 0.09 -0.04 2.02 2.17 1greA1 PRO 340 HG2 -0.01 0.14 0.06 -0.04 2.03 2.18 1greA1 PRO 340 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 1greA1 PRO 340 HD2 -0.01 0.08 0.07 -0.04 3.68 3.78 1greA1 PRO 340 HD3 0.00 0.01 0.23 -0.04 3.65 3.85 1greA1 VAL 341 H -0.02 0.11 -0.48 -0.55 8.24 7.31 1greA1 VAL 341 HA -0.09 0.15 0.50 -0.75 4.13 3.94 1greA1 VAL 341 HB 0.02 0.04 0.18 -0.04 2.12 2.32 1greA1 VAL 341 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.90 1greA1 VAL 341 HG23 -0.03 -0.00 -0.02 -0.04 0.95 0.85 1greA1 ALA 342 H 0.01 0.34 0.04 -0.55 8.40 8.25 1greA1 ALA 342 HA 0.04 0.02 0.54 -0.75 4.34 4.19 1greA1 ALA 342 HB3 0.02 -0.03 0.18 -0.04 1.41 1.53 1greA1 ILE 343 H -0.00 0.49 -0.16 -0.55 8.25 8.02 1greA1 ILE 343 HA 0.00 0.07 0.28 -0.75 4.18 3.78 1greA1 ILE 343 HB -0.01 0.04 0.12 -0.04 1.89 2.01 1greA1 ILE 343 HG12 -0.01 0.12 -0.00 -0.04 1.49 1.55 1greA1 ILE 343 HG13 -0.01 -0.14 -0.06 -0.04 1.21 0.96 1greA1 ILE 343 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 1greA1 ILE 343 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.75 1greA1 ALA 344 H -0.02 0.52 -0.12 -0.55 8.40 8.23 1greA1 ALA 344 HA -0.01 0.04 0.34 -0.75 4.34 3.96 1greA1 ALA 344 HB3 -0.06 0.02 0.09 -0.04 1.41 1.41 1greA1 ALA 345 H -0.03 0.57 -0.14 -0.55 8.40 8.26 1greA1 ALA 345 HA -0.01 0.05 0.58 -0.75 4.34 4.20 1greA1 ALA 345 HB3 0.05 -0.01 0.12 -0.04 1.41 1.53 1greA1 GLY 346 H 0.03 0.57 -0.15 -0.55 8.43 8.33 1greA1 GLY 346 HA2 0.07 0.01 0.38 -0.51 4.01 3.96 1greA1 GLY 346 HA3 0.05 0.08 0.31 -0.51 4.01 3.94 1greA1 ARG 347 H 0.03 0.55 -0.14 -0.55 8.46 8.35 1greA1 ARG 347 HA 0.04 0.07 0.46 -0.75 4.34 4.16 1greA1 ARG 347 HB2 0.05 0.04 0.07 -0.04 1.90 2.02 1greA1 ARG 347 HB3 0.12 -0.00 -0.06 -0.04 1.80 1.82 1greA1 ARG 347 HG2 0.04 0.07 -0.04 -0.04 1.67 1.69 1greA1 ARG 347 HG3 0.03 0.06 -0.07 -0.04 1.67 1.65 1greA1 ARG 347 HD2 0.03 -0.05 -0.12 -0.04 3.22 3.03 1greA1 ARG 347 HD3 0.05 0.02 -0.05 -0.04 3.22 3.20 1greA1 LYS 348 H 0.05 0.55 -0.12 -0.55 8.42 8.34 1greA1 LYS 348 HA 0.11 0.02 0.33 -0.75 4.32 4.04 1greA1 LYS 348 HB2 0.03 0.04 0.01 -0.04 1.87 1.91 1greA1 LYS 348 HB3 0.04 -0.01 -0.32 -0.04 1.79 1.46 1greA1 LYS 348 HG2 0.00 0.13 0.03 -0.04 1.46 1.58 1greA1 LYS 348 HG3 -0.02 -0.07 -0.32 -0.04 1.46 1.00 1greA1 LYS 348 HD2 0.00 -0.05 -0.06 -0.04 1.69 1.55 1greA1 LYS 348 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.55 1greA1 LYS 348 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 1greA1 LYS 348 HE3 -0.03 0.10 -0.01 -0.04 2.99 3.01 1greA1 LEU 349 H 0.03 0.35 -0.48 -0.55 8.37 7.72 1greA1 LEU 349 HA -0.04 0.14 0.47 -0.75 4.35 4.16 1greA1 LEU 349 HB2 0.02 0.04 0.06 -0.04 1.64 1.72 1greA1 LEU 349 HB3 0.02 0.08 0.11 -0.04 1.64 1.81 1greA1 LEU 349 HG -0.22 -0.03 -0.26 -0.04 1.64 1.10 1greA1 LEU 349 HD13 -0.36 0.03 0.02 -0.04 0.93 0.58 1greA1 LEU 349 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.72 1greA1 ALA 350 H -0.02 0.40 -0.16 -0.55 8.40 8.07 1greA1 ALA 350 HA -0.13 0.01 0.40 -0.75 4.34 3.87 1greA1 ALA 350 HB3 -0.08 0.05 0.05 -0.04 1.41 1.39 1greA1 HIS 351 H -0.02 0.45 -0.24 -0.55 8.41 8.05 1greA1 HIS 351 HA -0.06 0.06 0.46 -0.75 4.63 4.33 1greA1 HIS 351 HB2 -0.04 0.11 0.07 -0.04 3.26 3.37 1greA1 HIS 351 HB3 -0.04 -0.06 -0.05 -0.04 3.20 3.01 1greA1 HIS 351 HD2 -0.01 0.11 -0.14 -0.04 6.97 6.89 1greA1 HIS 351 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 1greA1 ARG 352 H -0.05 0.45 -0.26 -0.55 8.46 8.05 1greA1 ARG 352 HA -0.09 0.06 0.53 -0.75 4.34 4.08 1greA1 ARG 352 HB2 -0.01 0.14 0.21 -0.04 1.90 2.20 1greA1 ARG 352 HB3 -0.13 0.02 0.20 -0.04 1.80 1.85 1greA1 ARG 352 HG2 -0.19 -0.06 -0.25 -0.04 1.67 1.12 1greA1 ARG 352 HG3 -0.12 -0.03 -0.06 -0.04 1.67 1.42 1greA1 ARG 352 HD2 -0.29 -0.09 0.04 -0.04 3.22 2.83 1greA1 ARG 352 HD3 0.04 0.19 0.06 -0.04 3.22 3.47 1greA1 LEU 353 H -0.44 0.53 -0.07 -0.55 8.37 7.85 1greA1 LEU 353 HA -0.65 0.07 0.48 -0.75 4.35 3.50 1greA1 LEU 353 HB2 -1.39 0.01 0.06 -0.04 1.64 0.28 1greA1 LEU 353 HB3 -1.75 -0.01 -0.01 -0.04 1.64 -0.17 1greA1 LEU 353 HG -0.61 0.22 0.05 -0.04 1.64 1.26 1greA1 LEU 353 HD13 -0.97 -0.03 -0.11 -0.04 0.93 -0.21 1greA1 LEU 353 HD23 -0.57 -0.01 -0.07 -0.04 0.89 0.20 1greA1 PHE 354 H -0.49 0.65 0.03 -0.55 8.34 7.97 1greA1 PHE 354 HA -0.48 0.16 0.79 -0.75 4.62 4.34 1greA1 PHE 354 HB2 -0.29 0.06 0.07 -0.04 3.15 2.95 1greA1 PHE 354 HB3 -0.20 0.05 0.08 -0.04 3.06 2.95 1greA1 PHE 354 HD2 -0.31 0.04 0.00 -0.04 7.28 6.97 1greA1 PHE 354 HE2 -0.74 -0.02 -0.09 -0.04 7.38 6.48 1greA1 PHE 354 HZ -0.25 0.11 -0.14 -0.04 7.32 7.01 1greA1 GLU 355 H -0.31 0.27 -0.13 -0.55 8.60 7.88 1greA1 GLU 355 HA -0.03 0.27 1.04 -0.75 4.29 4.80 1greA1 GLU 355 HB2 0.05 -0.03 -0.01 -0.04 2.09 2.05 1greA1 GLU 355 HB3 0.08 0.06 0.15 -0.04 1.99 2.24 1greA1 GLU 355 HG2 0.09 -0.05 0.14 -0.04 2.34 2.47 1greA1 GLU 355 HG3 0.09 0.05 0.14 -0.04 2.34 2.59 1greA1 TYR 356 H -0.67 0.13 -0.34 -0.55 8.29 6.86 1greA1 TYR 356 HA -0.08 0.19 0.26 -0.75 4.56 4.18 1greA1 TYR 356 HB2 -0.02 0.07 -0.04 -0.04 3.06 3.04 1greA1 TYR 356 HB3 -0.03 -0.08 0.15 -0.04 2.98 2.97 1greA1 TYR 356 HD2 -0.03 0.00 -0.19 -0.04 7.15 6.89 1greA1 TYR 356 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 1greA1 LYS 357 H -0.04 0.36 -0.30 -0.55 8.42 7.89 1greA1 LYS 357 HA 0.03 0.07 0.66 -0.75 4.32 4.32 1greA1 LYS 357 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.78 1greA1 LYS 357 HB3 0.01 -0.09 -0.00 -0.04 1.79 1.66 1greA1 LYS 357 HG2 0.04 0.14 -0.13 -0.04 1.46 1.47 1greA1 LYS 357 HG3 0.05 0.07 -0.08 -0.04 1.46 1.45 1greA1 LYS 357 HD2 -0.05 -0.05 -0.04 -0.04 1.69 1.51 1greA1 LYS 357 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1greA1 LYS 357 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1greA1 LYS 357 HE3 0.04 0.10 -0.01 -0.04 2.99 3.09 1greA1 GLU 358 H 0.00 0.28 0.14 -0.55 8.60 8.48 1greA1 GLU 358 HA -0.10 0.18 0.42 -0.75 4.29 4.04 1greA1 GLU 358 HB2 -0.14 -0.02 0.10 -0.04 2.09 2.00 1greA1 GLU 358 HB3 -0.05 0.08 0.06 -0.04 1.99 2.04 1greA1 GLU 358 HG2 -0.01 0.08 0.11 -0.04 2.34 2.48 1greA1 GLU 358 HG3 -0.01 -0.06 0.02 -0.04 2.34 2.25 1greA1 ASP 359 H 0.04 0.06 -0.29 -0.55 8.40 7.66 1greA1 ASP 359 HA 0.24 0.13 0.49 -0.75 4.63 4.74 1greA1 ASP 359 HB2 0.09 0.00 0.10 -0.04 2.71 2.86 1greA1 ASP 359 HB3 0.07 -0.02 0.02 -0.04 2.70 2.73 1greA1 SER 360 H 0.08 0.43 -0.64 -0.55 8.46 7.78 1greA1 SER 360 HA 0.06 0.00 0.57 -0.75 4.49 4.37 1greA1 SER 360 HB2 0.03 -0.09 0.02 -0.04 3.95 3.86 1greA1 SER 360 HB3 0.04 0.07 0.15 -0.04 3.93 4.15 1greA1 LYS 361 H 0.04 0.31 0.27 -0.55 8.42 8.49 1greA1 LYS 361 HA 0.06 0.06 0.52 -0.75 4.32 4.20 1greA1 LYS 361 HB2 -0.12 0.15 0.14 -0.04 1.87 2.00 1greA1 LYS 361 HB3 0.01 0.08 -0.22 -0.04 1.79 1.62 1greA1 LYS 361 HG2 0.00 0.15 -0.22 -0.04 1.46 1.36 1greA1 LYS 361 HG3 -0.08 -0.07 -0.32 -0.04 1.46 0.94 1greA1 LYS 361 HD2 -0.39 0.02 -0.11 -0.04 1.69 1.17 1greA1 LYS 361 HD3 -1.18 -0.03 -0.21 -0.04 1.68 0.22 1greA1 LYS 361 HE2 -0.24 -0.07 -0.06 -0.04 2.99 2.58 1greA1 LYS 361 HE3 -0.07 0.05 -0.07 -0.04 2.99 2.86 1greA1 LEU 362 H -0.01 0.18 0.16 -0.55 8.37 8.16 1greA1 LEU 362 HA -0.10 0.11 0.65 -0.75 4.35 4.26 1greA1 LEU 362 HB2 -0.14 0.00 -0.08 -0.04 1.64 1.39 1greA1 LEU 362 HB3 -0.22 -0.02 0.08 -0.04 1.64 1.44 1greA1 LEU 362 HG -0.60 0.05 -0.59 -0.04 1.64 0.46 1greA1 LEU 362 HD13 -0.18 -0.02 -0.02 -0.04 0.93 0.68 1greA1 LEU 362 HD23 -0.65 -0.03 -0.06 -0.04 0.89 0.10 1greA1 ASP 363 H -0.10 0.20 0.18 -0.55 8.40 8.13 1greA1 ASP 363 HA 0.00 0.08 0.66 -0.75 4.63 4.62 1greA1 ASP 363 HB2 -0.03 0.08 0.13 -0.04 2.71 2.84 1greA1 ASP 363 HB3 -0.05 0.05 0.20 -0.04 2.70 2.86 1greA1 TYR 364 H 0.19 0.18 0.14 -0.55 8.29 8.25 1greA1 TYR 364 HA -0.03 0.16 0.50 -0.75 4.56 4.43 1greA1 TYR 364 HB2 -0.04 0.02 0.09 -0.04 3.06 3.09 1greA1 TYR 364 HB3 -0.03 -0.07 0.14 -0.04 2.98 2.97 1greA1 TYR 364 HD2 -0.04 0.01 -0.02 -0.04 7.15 7.06 1greA1 TYR 364 HE2 -0.03 0.05 -0.04 -0.04 6.85 6.79 1greA1 ASN 365 H 0.03 0.07 -0.37 -0.55 8.53 7.71 1greA1 ASN 365 HA 0.03 0.08 0.76 -0.75 4.76 4.88 1greA1 ASN 365 HB2 0.01 0.07 -0.04 -0.04 2.88 2.88 1greA1 ASN 365 HB3 0.02 -0.00 0.01 -0.04 2.79 2.77 1greA1 ASN 365 HD21 0.02 0.02 -0.09 -0.04 7.03 6.94 1greA1 ASN 365 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 1greA1 ASN 366 H 0.01 0.08 0.14 -0.55 8.53 8.21 1greA1 ASN 366 HA -0.01 -0.12 0.31 -0.75 4.76 4.19 1greA1 ASN 366 HB2 -0.00 0.19 -0.02 -0.04 2.88 3.00 1greA1 ASN 366 HB3 0.00 0.00 0.11 -0.04 2.79 2.86 1greA1 ASN 366 HD21 0.03 0.02 -0.06 -0.04 7.03 6.98 1greA1 ASN 366 HD22 0.02 0.09 -0.12 -0.04 7.74 7.68 1greA1 ILE 367 H -0.02 0.04 -0.27 -0.55 8.25 7.45 1greA1 ILE 367 HA -0.04 0.18 0.57 -0.75 4.18 4.13 1greA1 ILE 367 HB -0.02 -0.08 0.05 -0.04 1.89 1.80 1greA1 ILE 367 HG12 -0.10 0.00 -0.05 -0.04 1.49 1.30 1greA1 ILE 367 HG13 -0.06 0.13 -0.31 -0.04 1.21 0.93 1greA1 ILE 367 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.66 1greA1 ILE 367 HD13 -0.07 0.00 -0.02 -0.04 0.88 0.76 1greA1 PRO 368 HA -0.04 0.26 0.86 -0.51 4.44 5.00 1greA1 PRO 368 HB2 -0.02 -0.05 -0.09 -0.04 2.28 2.07 1greA1 PRO 368 HB3 -0.01 0.03 0.00 -0.04 2.02 2.00 1greA1 PRO 368 HG2 -0.02 -0.05 0.02 -0.04 2.03 1.94 1greA1 PRO 368 HG3 -0.01 0.08 0.03 -0.04 2.03 2.09 1greA1 PRO 368 HD2 -0.04 -0.01 0.21 -0.04 3.68 3.81 1greA1 PRO 368 HD3 -0.03 0.35 0.27 -0.04 3.65 4.21 1greA1 THR 369 H -0.06 0.66 0.38 -0.55 8.28 8.72 1greA1 THR 369 HA -0.09 0.14 0.90 -0.75 4.39 4.59 1greA1 THR 369 HB -0.07 -0.06 -0.05 -0.04 4.32 4.10 1greA1 THR 369 HG23 -0.15 0.00 -0.07 -0.04 1.22 0.96 1greA1 VAL 370 H -0.15 0.20 0.19 -0.55 8.24 7.93 1greA1 VAL 370 HA -0.19 0.41 1.15 -0.75 4.13 4.74 1greA1 VAL 370 HB -0.33 -0.07 0.12 -0.04 2.12 1.80 1greA1 VAL 370 HG13 -1.04 -0.00 -0.18 -0.04 0.97 -0.30 1greA1 VAL 370 HG23 -0.15 0.04 0.00 -0.04 0.95 0.80 1greA1 VAL 371 H -0.24 0.62 0.29 -0.55 8.24 8.36 1greA1 VAL 371 HA -0.15 0.13 0.90 -0.75 4.13 4.26 1greA1 VAL 371 HB -0.11 -0.01 0.14 -0.04 2.12 2.09 1greA1 VAL 371 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.78 1greA1 VAL 371 HG23 -0.02 -0.00 -0.15 -0.04 0.95 0.74 1greA1 PHE 372 H -0.05 0.16 0.01 -0.55 8.34 7.91 1greA1 PHE 372 HA -0.62 0.11 0.65 -0.75 4.62 4.01 1greA1 PHE 372 HB2 -0.39 -0.04 0.13 -0.04 3.15 2.81 1greA1 PHE 372 HB3 -1.60 0.09 0.11 -0.04 3.06 1.62 1greA1 PHE 372 HD2 -1.46 0.02 -0.02 -0.04 7.28 5.78 1greA1 PHE 372 HE2 -0.41 -0.02 -0.03 -0.04 7.38 6.88 1greA1 PHE 372 HZ -0.22 0.02 -0.04 -0.04 7.32 7.05 1greA1 SER 373 H -0.10 0.26 -0.20 -0.55 8.46 7.87 1greA1 SER 373 HA 0.09 0.18 0.58 -0.75 4.49 4.59 1greA1 SER 373 HB2 0.06 0.02 -0.02 -0.04 3.95 3.97 1greA1 SER 373 HB3 0.01 -0.11 -0.14 -0.04 3.93 3.65 1greA1 HIS 374 H 0.18 0.23 -0.07 -0.55 8.41 8.21 1greA1 HIS 374 HA 0.19 0.05 0.70 -0.75 4.63 4.81 1greA1 HIS 374 HB2 0.04 0.06 0.11 -0.04 3.26 3.43 1greA1 HIS 374 HB3 -0.01 0.03 -0.00 -0.04 3.20 3.17 1greA1 HIS 374 HD2 0.11 -0.07 -0.15 -0.04 6.97 6.81 1greA1 HIS 374 HE1 -0.68 -0.01 -0.15 -0.04 7.75 6.87 1greA1 PRO 375 HA 0.16 0.11 0.25 -0.51 4.44 4.45 1greA1 PRO 375 HB2 0.08 -0.04 -0.18 -0.04 2.28 2.10 1greA1 PRO 375 HB3 0.12 -0.05 -0.10 -0.04 2.02 1.94 1greA1 PRO 375 HG2 0.05 0.10 0.02 -0.04 2.03 2.15 1greA1 PRO 375 HG3 0.10 0.02 0.05 -0.04 2.03 2.15 1greA1 PRO 375 HD2 0.06 0.08 0.43 -0.04 3.68 4.20 1greA1 PRO 375 HD3 0.09 0.17 -0.11 -0.04 3.65 3.76 1greA1 PRO 376 HA -0.06 0.02 0.51 -0.51 4.44 4.41 1greA1 PRO 376 HB2 -0.20 -0.01 -0.17 -0.04 2.28 1.87 1greA1 PRO 376 HB3 -0.28 0.07 0.12 -0.04 2.02 1.89 1greA1 PRO 376 HG2 0.10 -0.17 0.09 -0.04 2.03 2.00 1greA1 PRO 376 HG3 0.32 0.05 0.08 -0.04 2.03 2.43 1greA1 PRO 376 HD2 0.16 0.06 0.01 -0.04 3.68 3.86 1greA1 PRO 376 HD3 0.37 0.21 0.14 -0.04 3.65 4.33 1greA1 ILE 377 H -0.19 0.58 0.41 -0.55 8.25 8.51 1greA1 ILE 377 HA -0.02 0.30 0.97 -0.75 4.18 4.68 1greA1 ILE 377 HB -0.08 -0.17 0.20 -0.04 1.89 1.80 1greA1 ILE 377 HG12 -0.02 0.06 -0.02 -0.04 1.49 1.46 1greA1 ILE 377 HG13 -0.04 0.07 -0.18 -0.04 1.21 1.02 1greA1 ILE 377 HG23 0.09 0.02 -0.13 -0.04 0.93 0.88 1greA1 ILE 377 HD13 -0.14 -0.02 -0.07 -0.04 0.88 0.60 1greA1 GLY 378 H 0.01 0.58 0.34 -0.55 8.43 8.82 1greA1 GLY 378 HA2 -0.05 0.25 1.02 -0.51 4.01 4.72 1greA1 GLY 378 HA3 -0.02 0.02 0.34 -0.51 4.01 3.84 1greA1 THR 379 H -0.01 0.64 0.38 -0.55 8.28 8.74 1greA1 THR 379 HA -0.01 0.31 0.95 -0.75 4.39 4.89 1greA1 THR 379 HB 0.19 -0.05 -0.08 -0.04 4.32 4.33 1greA1 THR 379 HG23 -0.14 0.01 -0.04 -0.04 1.22 1.01 1greA1 VAL 380 H -0.17 0.60 0.30 -0.55 8.24 8.42 1greA1 VAL 380 HA -0.05 0.16 0.62 -0.75 4.13 4.10 1greA1 VAL 380 HB -0.02 -0.02 -0.15 -0.04 2.12 1.89 1greA1 VAL 380 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 1greA1 VAL 380 HG23 -0.01 0.02 -0.31 -0.04 0.95 0.61 1greA1 GLY 381 H -0.03 0.12 0.10 -0.55 8.43 8.08 1greA1 GLY 381 HA2 0.00 -0.06 0.40 -0.51 4.01 3.84 1greA1 GLY 381 HA3 -0.02 0.30 0.63 -0.51 4.01 4.41 1greA1 LEU 382 H 0.05 0.77 0.40 -0.55 8.37 9.04 1greA1 LEU 382 HA 0.06 -0.01 0.48 -0.75 4.35 4.12 1greA1 LEU 382 HB2 0.10 0.04 -0.06 -0.04 1.64 1.68 1greA1 LEU 382 HB3 0.09 -0.08 -0.11 -0.04 1.64 1.50 1greA1 LEU 382 HG 0.09 0.10 0.10 -0.04 1.64 1.88 1greA1 LEU 382 HD13 0.19 0.01 -0.12 -0.04 0.93 0.97 1greA1 LEU 382 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.81 1greA1 THR 383 H 0.04 0.10 0.16 -0.55 8.28 8.02 1greA1 THR 383 HA -0.10 0.17 0.53 -0.75 4.39 4.23 1greA1 THR 383 HB -0.15 -0.16 0.13 -0.04 4.32 4.11 1greA1 THR 383 HG23 -0.11 0.07 -0.04 -0.04 1.22 1.10 1greA1 GLU 384 H -0.07 0.09 0.13 -0.55 8.60 8.20 1greA1 GLU 384 HA 0.04 0.18 0.29 -0.75 4.29 4.04 1greA1 GLU 384 HB2 -0.00 0.04 0.08 -0.04 2.09 2.17 1greA1 GLU 384 HB3 -0.02 -0.09 0.12 -0.04 1.99 1.96 1greA1 GLU 384 HG2 0.00 0.01 -0.19 -0.04 2.34 2.12 1greA1 GLU 384 HG3 0.01 0.07 -0.02 -0.04 2.34 2.35 1greA1 ASP 385 H -0.01 0.02 -0.17 -0.55 8.40 7.69 1greA1 ASP 385 HA 0.02 0.14 0.33 -0.75 4.63 4.37 1greA1 ASP 385 HB2 -0.01 -0.03 0.02 -0.04 2.71 2.64 1greA1 ASP 385 HB3 -0.00 0.09 -0.06 -0.04 2.70 2.70 1greA1 GLU 386 H 0.02 0.01 -0.29 -0.55 8.60 7.79 1greA1 GLU 386 HA 0.04 0.13 0.54 -0.75 4.29 4.24 1greA1 GLU 386 HB2 0.04 -0.05 0.09 -0.04 2.09 2.13 1greA1 GLU 386 HB3 0.04 0.08 -0.00 -0.04 1.99 2.07 1greA1 GLU 386 HG2 -0.03 0.09 0.03 -0.04 2.34 2.39 1greA1 GLU 386 HG3 -0.02 -0.08 0.02 -0.04 2.34 2.23 1greA1 ALA 387 H 0.09 0.45 -0.30 -0.55 8.40 8.09 1greA1 ALA 387 HA 0.26 0.08 0.45 -0.75 4.34 4.37 1greA1 ALA 387 HB3 0.13 0.04 -0.09 -0.04 1.41 1.45 1greA1 ILE 388 H 0.08 0.33 -0.29 -0.55 8.25 7.83 1greA1 ILE 388 HA 0.08 0.08 0.35 -0.75 4.18 3.95 1greA1 ILE 388 HB 0.05 0.05 0.18 -0.04 1.89 2.13 1greA1 ILE 388 HG12 0.03 -0.02 -0.02 -0.04 1.49 1.44 1greA1 ILE 388 HG13 0.04 0.05 -0.04 -0.04 1.21 1.22 1greA1 ILE 388 HG23 0.04 -0.03 -0.12 -0.04 0.93 0.78 1greA1 ILE 388 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.74 1greA1 HIS 389 H 0.14 0.47 -0.17 -0.55 8.41 8.31 1greA1 HIS 389 HA -0.01 0.03 0.39 -0.75 4.63 4.30 1greA1 HIS 389 HB2 -0.01 -0.04 0.08 -0.04 3.26 3.25 1greA1 HIS 389 HB3 -0.01 0.03 0.14 -0.04 3.20 3.31 1greA1 HIS 389 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.91 1greA1 HIS 389 HE1 -0.04 -0.01 -0.04 -0.04 7.75 7.62 1greA1 LYS 390 H 0.04 0.20 -0.43 -0.55 8.42 7.68 1greA1 LYS 390 HA -0.25 0.10 0.58 -0.75 4.32 4.00 1greA1 LYS 390 HB2 -0.08 -0.02 0.08 -0.04 1.87 1.81 1greA1 LYS 390 HB3 -0.22 -0.02 0.14 -0.04 1.79 1.64 1greA1 LYS 390 HG2 -1.30 0.01 -0.14 -0.04 1.46 -0.02 1greA1 LYS 390 HG3 -0.41 0.01 0.06 -0.04 1.46 1.08 1greA1 LYS 390 HD2 -0.11 -0.03 -0.00 -0.04 1.69 1.51 1greA1 LYS 390 HD3 -0.14 -0.03 -0.03 -0.04 1.68 1.44 1greA1 LYS 390 HE2 -0.24 0.02 -0.01 -0.04 2.99 2.72 1greA1 LYS 390 HE3 -0.09 -0.02 -0.01 -0.04 2.99 2.83 1greA1 TYR 391 H 0.09 0.57 -0.05 -0.55 8.29 8.35 1greA1 TYR 391 HA -0.03 0.22 1.03 -0.75 4.56 5.04 1greA1 TYR 391 HB2 -0.01 0.09 -0.07 -0.04 3.06 3.03 1greA1 TYR 391 HB3 -0.01 -0.08 0.10 -0.04 2.98 2.94 1greA1 TYR 391 HD2 -0.00 0.08 0.03 -0.04 7.15 7.22 1greA1 TYR 391 HE2 0.00 -0.03 -0.04 -0.04 6.85 6.74 1greA1 GLY 392 H 0.05 0.44 -0.03 -0.55 8.43 8.33 1greA1 GLY 392 HA2 0.01 0.04 0.41 -0.51 4.01 3.96 1greA1 GLY 392 HA3 0.02 0.12 0.66 -0.51 4.01 4.30 1greA1 ILE 393 H 0.02 0.17 0.16 -0.55 8.25 8.05 1greA1 ILE 393 HA 0.02 0.04 0.30 -0.75 4.18 3.78 1greA1 ILE 393 HB 0.01 -0.01 0.08 -0.04 1.89 1.92 1greA1 ILE 393 HG12 0.02 -0.04 0.10 -0.04 1.49 1.53 1greA1 ILE 393 HG13 0.01 0.03 0.06 -0.04 1.21 1.26 1greA1 ILE 393 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.84 1greA1 ILE 393 HD13 0.01 0.00 0.02 -0.04 0.88 0.87 1greA1 GLU 394 H 0.01 0.04 -0.31 -0.55 8.60 7.79 1greA1 GLU 394 HA -0.00 0.11 0.51 -0.75 4.29 4.16 1greA1 GLU 394 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 1greA1 GLU 394 HB3 0.00 -0.05 0.08 -0.04 1.99 1.98 1greA1 GLU 394 HG2 0.02 0.06 -0.09 -0.04 2.34 2.28 1greA1 GLU 394 HG3 0.01 0.00 -0.14 -0.04 2.34 2.17 1greA1 ASN 395 H 0.03 0.58 -0.29 -0.55 8.53 8.30 1greA1 ASN 395 HA -0.01 0.16 0.74 -0.75 4.76 4.90 1greA1 ASN 395 HB2 0.09 0.20 0.01 -0.04 2.88 3.14 1greA1 ASN 395 HB3 0.00 -0.26 0.25 -0.04 2.79 2.74 1greA1 ASN 395 HD21 0.03 -0.10 0.06 -0.04 7.03 6.98 1greA1 ASN 395 HD22 0.07 0.81 0.26 -0.04 7.74 8.84 1greA1 VAL 396 H -0.01 0.38 -0.30 -0.55 8.24 7.76 1greA1 VAL 396 HA -0.07 0.33 1.12 -0.75 4.13 4.75 1greA1 VAL 396 HB 0.01 -0.03 -0.01 -0.04 2.12 2.05 1greA1 VAL 396 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.67 1greA1 VAL 396 HG23 0.06 -0.02 -0.45 -0.04 0.95 0.50 1greA1 LYS 397 H -0.07 0.60 0.25 -0.55 8.42 8.65 1greA1 LYS 397 HA -0.12 0.13 0.91 -0.75 4.32 4.49 1greA1 LYS 397 HB2 -0.09 0.06 -0.13 -0.04 1.87 1.66 1greA1 LYS 397 HB3 -0.06 -0.01 0.00 -0.04 1.79 1.67 1greA1 LYS 397 HG2 -0.21 -0.04 -0.15 -0.04 1.46 1.03 1greA1 LYS 397 HG3 -0.50 0.10 -0.16 -0.04 1.46 0.86 1greA1 LYS 397 HD2 -0.14 0.01 -0.00 -0.04 1.69 1.52 1greA1 LYS 397 HD3 -0.10 -0.01 -0.05 -0.04 1.68 1.49 1greA1 LYS 397 HE2 -0.74 0.10 -0.01 -0.04 2.99 2.30 1greA1 LYS 397 HE3 -0.25 -0.04 0.05 -0.04 2.99 2.72 1greA1 THR 398 H -0.19 0.20 0.20 -0.55 8.28 7.93 1greA1 THR 398 HA -0.06 0.36 1.25 -0.75 4.39 5.19 1greA1 THR 398 HB -0.01 0.00 0.03 -0.04 4.32 4.29 1greA1 THR 398 HG23 -0.02 -0.03 -0.16 -0.04 1.22 0.96 1greA1 TYR 399 H 0.09 0.60 0.43 -0.55 8.29 8.86 1greA1 TYR 399 HA -0.02 0.18 0.87 -0.75 4.56 4.84 1greA1 TYR 399 HB2 -0.07 -0.04 0.13 -0.04 3.06 3.04 1greA1 TYR 399 HB3 -0.03 -0.03 -0.00 -0.04 2.98 2.88 1greA1 TYR 399 HD2 -0.05 -0.06 -0.10 -0.04 7.15 6.89 1greA1 TYR 399 HE2 -0.04 0.09 -0.11 -0.04 6.85 6.75 1greA1 SER 400 H 0.10 0.29 0.25 -0.55 8.46 8.56 1greA1 SER 400 HA 0.08 0.24 0.91 -0.75 4.49 4.96 1greA1 SER 400 HB2 0.05 0.10 0.24 -0.04 3.95 4.30 1greA1 SER 400 HB3 0.04 -0.08 -0.12 -0.04 3.93 3.73 1greA1 THR 401 H 0.09 0.53 0.45 -0.55 8.28 8.80 1greA1 THR 401 HA 0.10 0.14 0.65 -0.75 4.39 4.53 1greA1 THR 401 HB 0.10 0.06 -0.10 -0.04 4.32 4.33 1greA1 THR 401 HG23 0.22 -0.01 -0.14 -0.04 1.22 1.25 1greA1 SER 402 H 0.16 0.35 0.22 -0.55 8.46 8.64 1greA1 SER 402 HA 0.04 0.33 0.89 -0.75 4.49 4.99 1greA1 SER 402 HB2 0.05 -0.02 -0.05 -0.04 3.95 3.89 1greA1 SER 402 HB3 0.07 -0.00 0.13 -0.04 3.93 4.08 1greA1 PHE 403 H -0.23 0.59 0.41 -0.55 8.34 8.56 1greA1 PHE 403 HA 0.05 0.13 0.52 -0.75 4.62 4.57 1greA1 PHE 403 HB2 0.06 0.01 0.10 -0.04 3.15 3.28 1greA1 PHE 403 HB3 0.05 0.10 -0.02 -0.04 3.06 3.15 1greA1 PHE 403 HD2 0.07 0.02 -0.46 -0.04 7.28 6.87 1greA1 PHE 403 HE2 0.07 -0.06 -0.14 -0.04 7.38 7.20 1greA1 PHE 403 HZ 0.07 -0.04 -0.04 -0.04 7.32 7.27 1greA1 THR 404 H 0.25 0.21 0.14 -0.55 8.28 8.33 1greA1 THR 404 HA 0.06 0.22 0.97 -0.75 4.39 4.88 1greA1 THR 404 HB 0.14 -0.02 0.12 -0.04 4.32 4.52 1greA1 THR 404 HG23 0.15 0.08 -0.06 -0.04 1.22 1.35 1greA1 PRO 405 HA 0.40 0.03 0.43 -0.51 4.44 4.78 1greA1 PRO 405 HB2 0.20 -0.05 0.05 -0.04 2.28 2.43 1greA1 PRO 405 HB3 0.22 0.01 0.10 -0.04 2.02 2.30 1greA1 PRO 405 HG2 0.20 0.03 0.02 -0.04 2.03 2.24 1greA1 PRO 405 HG3 0.03 0.00 0.02 -0.04 2.03 2.04 1greA1 PRO 405 HD2 0.19 0.35 0.25 -0.04 3.68 4.43 1greA1 PRO 405 HD3 -0.15 0.21 0.15 -0.04 3.65 3.82 1greA1 MET 406 H 0.20 0.13 0.15 -0.55 8.47 8.40 1greA1 MET 406 HA 0.11 0.13 0.41 -0.75 4.52 4.42 1greA1 MET 406 HB2 0.08 0.05 0.10 -0.04 2.15 2.34 1greA1 MET 406 HB3 0.09 -0.06 0.05 -0.04 2.03 2.06 1greA1 MET 406 HG2 0.05 0.01 -0.17 -0.04 2.63 2.49 1greA1 MET 406 HG3 0.05 0.03 0.03 -0.04 2.56 2.62 1greA1 MET 406 HE3 0.03 -0.01 0.00 -0.04 2.10 2.08 1greA1 TYR 407 H 0.20 -0.02 -0.40 -0.55 8.29 7.52 1greA1 TYR 407 HA 0.07 0.09 0.39 -0.75 4.56 4.36 1greA1 TYR 407 HB2 -0.06 -0.04 0.04 -0.04 3.06 2.97 1greA1 TYR 407 HB3 -0.16 -0.05 -0.00 -0.04 2.98 2.72 1greA1 TYR 407 HD2 -0.62 -0.01 -0.11 -0.04 7.15 6.36 1greA1 TYR 407 HE2 -0.17 0.03 -0.06 -0.04 6.85 6.62 1greA1 HIS 408 H 0.17 0.66 -0.26 -0.55 8.41 8.42 1greA1 HIS 408 HA -0.10 0.16 0.64 -0.75 4.63 4.57 1greA1 HIS 408 HB2 0.11 0.08 0.08 -0.04 3.26 3.49 1greA1 HIS 408 HB3 0.07 0.12 0.22 -0.04 3.20 3.56 1greA1 HIS 408 HD2 0.17 0.06 0.09 -0.04 6.97 7.24 1greA1 HIS 408 HE1 0.38 0.02 -0.19 -0.04 7.75 7.92 1greA1 ALA 409 H 0.03 0.46 -0.38 -0.55 8.40 7.96 1greA1 ALA 409 HA 0.04 0.04 0.38 -0.75 4.34 4.05 1greA1 ALA 409 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1greA1 VAL 410 H -0.16 0.11 -0.45 -0.55 8.24 7.19 1greA1 VAL 410 HA -0.12 0.23 0.98 -0.75 4.13 4.47 1greA1 VAL 410 HB -0.29 0.05 0.17 -0.04 2.12 2.00 1greA1 VAL 410 HG13 -0.15 -0.02 -0.13 -0.04 0.97 0.63 1greA1 VAL 410 HG23 -0.80 0.00 -0.13 -0.04 0.95 -0.02 1greA1 THR 411 H -0.05 0.33 -0.12 -0.55 8.28 7.89 1greA1 THR 411 HA -0.06 0.15 0.98 -0.75 4.39 4.70 1greA1 THR 411 HB 0.15 -0.15 0.16 -0.04 4.32 4.43 1greA1 THR 411 HG23 -0.13 -0.01 -0.05 -0.04 1.22 1.00 1greA1 LYS 412 H 0.03 0.08 0.20 -0.55 8.42 8.18 1greA1 LYS 412 HA 0.00 0.14 0.58 -0.75 4.32 4.28 1greA1 LYS 412 HB2 0.02 -0.02 0.10 -0.04 1.87 1.93 1greA1 LYS 412 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 1greA1 LYS 412 HG2 -0.00 0.02 0.01 -0.04 1.46 1.44 1greA1 LYS 412 HG3 -0.00 0.01 0.00 -0.04 1.46 1.42 1greA1 LYS 412 HD2 0.02 -0.00 0.04 -0.04 1.69 1.70 1greA1 LYS 412 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1greA1 LYS 412 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1greA1 LYS 412 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.98 1greA1 ARG 413 H 0.08 -0.04 0.03 -0.55 8.46 7.97 1greA1 ARG 413 HA 0.00 0.13 0.71 -0.75 4.34 4.43 1greA1 ARG 413 HB2 0.08 0.02 0.07 -0.04 1.90 2.03 1greA1 ARG 413 HB3 0.18 -0.06 0.03 -0.04 1.80 1.92 1greA1 ARG 413 HG2 0.05 0.01 -0.17 -0.04 1.67 1.52 1greA1 ARG 413 HG3 0.03 0.06 0.06 -0.04 1.67 1.77 1greA1 ARG 413 HD2 0.12 0.03 -0.03 -0.04 3.22 3.29 1greA1 ARG 413 HD3 0.16 0.03 -0.00 -0.04 3.22 3.36 1greA1 LYS 414 H -0.08 0.24 0.17 -0.55 8.42 8.19 1greA1 LYS 414 HA -0.67 0.19 0.97 -0.75 4.32 4.05 1greA1 LYS 414 HB2 -0.10 -0.04 -0.07 -0.04 1.87 1.63 1greA1 LYS 414 HB3 -0.14 -0.02 0.01 -0.04 1.79 1.59 1greA1 LYS 414 HG2 -0.06 0.06 -0.55 -0.04 1.46 0.88 1greA1 LYS 414 HG3 -0.04 -0.05 -0.11 -0.04 1.46 1.22 1greA1 LYS 414 HD2 -0.01 -0.12 -0.05 -0.04 1.69 1.47 1greA1 LYS 414 HD3 -0.06 0.08 -0.07 -0.04 1.68 1.60 1greA1 LYS 414 HE2 0.00 0.24 -0.10 -0.04 2.99 3.08 1greA1 LYS 414 HE3 -0.00 -0.14 -0.06 -0.04 2.99 2.75 1greA1 THR 415 H -0.56 0.32 0.24 -0.55 8.28 7.74 1greA1 THR 415 HA -0.04 0.18 0.69 -0.75 4.39 4.47 1greA1 THR 415 HB 0.07 0.01 0.15 -0.04 4.32 4.51 1greA1 THR 415 HG23 0.08 0.02 -0.18 -0.04 1.22 1.10 1greA1 LYS 416 H -0.01 0.16 0.17 -0.55 8.42 8.19 1greA1 LYS 416 HA -0.04 0.24 1.03 -0.75 4.32 4.80 1greA1 LYS 416 HB2 -0.03 0.01 0.00 -0.04 1.87 1.81 1greA1 LYS 416 HB3 -0.04 -0.04 -0.12 -0.04 1.79 1.55 1greA1 LYS 416 HG2 -0.09 0.02 0.06 -0.04 1.46 1.41 1greA1 LYS 416 HG3 -0.03 0.02 -0.06 -0.04 1.46 1.35 1greA1 LYS 416 HD2 -0.02 -0.04 -0.10 -0.04 1.69 1.48 1greA1 LYS 416 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1greA1 LYS 416 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 1greA1 LYS 416 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.87 1greA1 CYS 417 H -0.32 0.72 0.44 -0.55 8.50 8.79 1greA1 CYS 417 HA -0.16 0.35 1.17 -0.75 4.58 5.18 1greA1 CYS 417 HB2 -0.38 -0.10 0.05 -0.04 2.97 2.50 1greA1 CYS 417 HB3 -1.69 -0.01 0.12 -0.04 2.97 1.35 1greA1 VAL 418 H -0.06 0.48 0.38 -0.55 8.24 8.49 1greA1 VAL 418 HA -0.01 0.34 1.22 -0.75 4.13 4.92 1greA1 VAL 418 HB 0.02 0.02 0.05 -0.04 2.12 2.17 1greA1 VAL 418 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.84 1greA1 VAL 418 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 1greA1 MET 419 H 0.08 0.57 0.37 -0.55 8.47 8.94 1greA1 MET 419 HA 0.05 0.27 1.20 -0.75 4.52 5.28 1greA1 MET 419 HB2 0.13 -0.03 -0.02 -0.04 2.15 2.18 1greA1 MET 419 HB3 0.04 0.03 -0.17 -0.04 2.03 1.89 1greA1 MET 419 HG2 0.05 0.00 -0.12 -0.04 2.63 2.52 1greA1 MET 419 HG3 0.10 -0.03 -0.50 -0.04 2.56 2.09 1greA1 MET 419 HE3 0.23 -0.01 -0.23 -0.04 2.10 2.05 1greA1 LYS 420 H 0.05 0.63 0.43 -0.55 8.42 8.98 1greA1 LYS 420 HA 0.06 0.32 1.32 -0.75 4.32 5.27 1greA1 LYS 420 HB2 0.07 -0.01 -0.12 -0.04 1.87 1.77 1greA1 LYS 420 HB3 0.16 -0.09 0.12 -0.04 1.79 1.95 1greA1 LYS 420 HG2 0.18 -0.09 -0.28 -0.04 1.46 1.23 1greA1 LYS 420 HG3 0.07 0.19 -0.10 -0.04 1.46 1.58 1greA1 LYS 420 HD2 0.03 0.09 -0.09 -0.04 1.69 1.67 1greA1 LYS 420 HD3 0.04 -0.05 -0.07 -0.04 1.68 1.55 1greA1 LYS 420 HE2 0.01 -0.12 -0.04 -0.04 2.99 2.80 1greA1 LYS 420 HE3 0.02 0.07 -0.06 -0.04 2.99 2.98 1greA1 MET 421 H 0.06 0.87 0.45 -0.55 8.47 9.30 1greA1 MET 421 HA -0.08 0.22 1.12 -0.75 4.52 5.02 1greA1 MET 421 HB2 -0.13 -0.01 0.02 -0.04 2.15 1.99 1greA1 MET 421 HB3 0.04 -0.05 0.17 -0.04 2.03 2.15 1greA1 MET 421 HG2 -0.11 0.01 -0.36 -0.04 2.63 2.13 1greA1 MET 421 HG3 -0.31 0.02 -0.01 -0.04 2.56 2.22 1greA1 MET 421 HE3 -0.72 0.01 -0.02 -0.04 2.10 1.33 1greA1 VAL 422 H -0.04 0.80 0.36 -0.55 8.24 8.81 1greA1 VAL 422 HA 0.01 0.13 0.86 -0.75 4.13 4.37 1greA1 VAL 422 HB 0.04 -0.00 0.12 -0.04 2.12 2.23 1greA1 VAL 422 HG13 0.03 0.00 -0.21 -0.04 0.97 0.75 1greA1 VAL 422 HG23 0.14 -0.03 -0.21 -0.04 0.95 0.80 1greA1 CYS 423 H -0.02 0.85 0.43 -0.55 8.50 9.21 1greA1 CYS 423 HA -0.08 0.31 1.01 -0.75 4.58 5.07 1greA1 CYS 423 HB2 0.03 0.04 0.06 -0.04 2.97 3.06 1greA1 CYS 423 HB3 -0.02 -0.09 -0.10 -0.04 2.97 2.71 1greA1 ALA 424 H -0.16 0.44 0.28 -0.55 8.40 8.41 1greA1 ALA 424 HA -0.25 0.39 1.23 -0.75 4.34 4.94 1greA1 ALA 424 HB3 -0.87 -0.02 -0.00 -0.04 1.41 0.47 1greA1 ASN 425 H -0.15 0.61 0.33 -0.55 8.53 8.77 1greA1 ASN 425 HA -0.04 0.08 0.42 -0.75 4.76 4.47 1greA1 ASN 425 HB2 -0.07 0.09 0.09 -0.04 2.88 2.95 1greA1 ASN 425 HB3 -0.02 -0.12 0.25 -0.04 2.79 2.85 1greA1 ASN 425 HD21 0.14 0.05 -0.03 -0.04 7.03 7.15 1greA1 ASN 425 HD22 -0.01 0.00 -0.06 -0.04 7.74 7.63 1greA1 LYS 426 H -0.02 0.14 0.20 -0.55 8.42 8.20 1greA1 LYS 426 HA -0.01 0.16 0.40 -0.75 4.32 4.12 1greA1 LYS 426 HB2 -0.00 0.05 0.10 -0.04 1.87 1.98 1greA1 LYS 426 HB3 -0.00 -0.04 0.18 -0.04 1.79 1.89 1greA1 LYS 426 HG2 -0.00 0.05 -0.39 -0.04 1.46 1.09 1greA1 LYS 426 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 1greA1 LYS 426 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 1greA1 LYS 426 HD3 0.00 0.02 -0.04 -0.04 1.68 1.63 1greA1 LYS 426 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1greA1 LYS 426 HE3 0.00 -0.05 0.07 -0.04 2.99 2.97 1greA1 GLU 427 H -0.02 0.04 -0.02 -0.55 8.60 8.05 1greA1 GLU 427 HA -0.00 0.08 0.43 -0.75 4.29 4.05 1greA1 GLU 427 HB2 -0.01 0.03 -0.06 -0.04 2.09 2.01 1greA1 GLU 427 HB3 -0.00 0.03 0.08 -0.04 1.99 2.05 1greA1 GLU 427 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 1greA1 GLU 427 HG3 -0.02 0.08 0.01 -0.04 2.34 2.38 1greA1 GLU 428 H -0.03 0.25 -0.63 -0.55 8.60 7.65 1greA1 GLU 428 HA -0.04 0.13 0.15 -0.75 4.29 3.78 1greA1 GLU 428 HB2 -0.00 0.09 -0.06 -0.04 2.09 2.09 1greA1 GLU 428 HB3 0.01 -0.10 0.16 -0.04 1.99 2.02 1greA1 GLU 428 HG2 0.03 0.06 -0.11 -0.04 2.34 2.28 1greA1 GLU 428 HG3 0.02 0.15 -0.23 -0.04 2.34 2.24 1greA1 LYS 429 H -0.07 0.45 0.13 -0.55 8.42 8.38 1greA1 LYS 429 HA -0.02 0.10 0.46 -0.75 4.32 4.09 1greA1 LYS 429 HB2 -0.04 -0.04 0.06 -0.04 1.87 1.81 1greA1 LYS 429 HB3 -0.11 -0.07 0.14 -0.04 1.79 1.71 1greA1 LYS 429 HG2 -0.03 -0.03 -0.34 -0.04 1.46 1.02 1greA1 LYS 429 HG3 -0.00 0.21 -0.09 -0.04 1.46 1.53 1greA1 LYS 429 HD2 0.01 0.07 -0.04 -0.04 1.69 1.69 1greA1 LYS 429 HD3 -0.01 -0.08 -0.04 -0.04 1.68 1.51 1greA1 LYS 429 HE2 0.05 -0.08 -0.07 -0.04 2.99 2.85 1greA1 LYS 429 HE3 0.03 0.09 -0.06 -0.04 2.99 3.01 1greA1 VAL 430 H -0.03 0.70 0.35 -0.55 8.24 8.71 1greA1 VAL 430 HA -0.12 0.10 0.59 -0.75 4.13 3.95 1greA1 VAL 430 HB -0.02 0.05 0.08 -0.04 2.12 2.19 1greA1 VAL 430 HG13 -0.23 -0.03 -0.17 -0.04 0.97 0.50 1greA1 VAL 430 HG23 -0.44 -0.02 -0.24 -0.04 0.95 0.21 1greA1 VAL 431 H -0.07 0.60 0.45 -0.55 8.24 8.68 1greA1 VAL 431 HA 0.00 0.25 0.98 -0.75 4.13 4.61 1greA1 VAL 431 HB 0.09 -0.13 0.14 -0.04 2.12 2.17 1greA1 VAL 431 HG13 -0.05 0.05 -0.16 -0.04 0.97 0.76 1greA1 VAL 431 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.76 1greA1 GLY 432 H -0.07 0.32 0.16 -0.55 8.43 8.30 1greA1 GLY 432 HA2 -0.11 0.23 0.70 -0.51 4.01 4.33 1greA1 GLY 432 HA3 -0.03 0.25 0.41 -0.51 4.01 4.13 1greA1 ILE 433 H -0.37 0.60 0.32 -0.55 8.25 8.24 1greA1 ILE 433 HA -0.26 0.27 0.94 -0.75 4.18 4.38 1greA1 ILE 433 HB -0.12 -0.04 0.06 -0.04 1.89 1.74 1greA1 ILE 433 HG12 -0.21 0.05 0.03 -0.04 1.49 1.32 1greA1 ILE 433 HG13 -0.14 -0.06 -0.46 -0.04 1.21 0.51 1greA1 ILE 433 HG23 -0.15 -0.00 -0.16 -0.04 0.93 0.59 1greA1 ILE 433 HD13 0.04 0.01 -0.12 -0.04 0.88 0.77 1greA1 HIS 434 H -0.09 0.56 0.36 -0.55 8.41 8.70 1greA1 HIS 434 HA 0.01 0.22 1.06 -0.75 4.63 5.17 1greA1 HIS 434 HB2 0.02 -0.04 0.09 -0.04 3.26 3.29 1greA1 HIS 434 HB3 0.04 -0.05 0.06 -0.04 3.20 3.20 1greA1 HIS 434 HD2 -0.00 0.05 -0.16 -0.04 6.97 6.81 1greA1 HIS 434 HE1 -0.04 0.11 -0.44 -0.04 7.75 7.33 1greA1 MET 435 H 0.09 0.54 0.43 -0.55 8.47 8.98 1greA1 MET 435 HA 0.05 0.36 1.03 -0.75 4.52 5.21 1greA1 MET 435 HB2 0.04 0.02 -0.00 -0.04 2.15 2.16 1greA1 MET 435 HB3 0.03 -0.00 -0.02 -0.04 2.03 2.00 1greA1 MET 435 HG2 0.01 0.00 -0.12 -0.04 2.63 2.48 1greA1 MET 435 HG3 0.03 -0.08 -0.05 -0.04 2.56 2.42 1greA1 MET 435 HE3 0.11 0.01 -0.18 -0.04 2.10 2.00 1greA1 GLN 436 H 0.01 0.60 0.40 -0.55 8.47 8.93 1greA1 GLN 436 HA 0.01 0.25 0.79 -0.75 4.36 4.66 1greA1 GLN 436 HB2 0.01 -0.05 -0.03 -0.04 2.15 2.04 1greA1 GLN 436 HB3 0.00 -0.07 0.04 -0.04 2.02 1.96 1greA1 GLN 436 HG2 0.01 0.00 -0.20 -0.04 2.40 2.18 1greA1 GLN 436 HG3 0.01 0.16 -0.31 -0.04 2.39 2.20 1greA1 GLN 436 HE21 0.01 -0.08 -0.11 -0.04 6.97 6.74 1greA1 GLN 436 HE22 0.03 0.41 -0.21 -0.04 7.69 7.88 1greA1 GLY 437 H 0.03 0.59 0.16 -0.55 8.43 8.65 1greA1 GLY 437 HA2 0.02 0.20 0.38 -0.51 4.01 4.09 1greA1 GLY 437 HA3 -0.01 0.09 0.74 -0.51 4.01 4.33 1greA1 LEU 438 H 0.08 0.22 0.13 -0.55 8.37 8.25 1greA1 LEU 438 HA 0.13 0.04 0.56 -0.75 4.35 4.32 1greA1 LEU 438 HB2 0.09 -0.03 0.13 -0.04 1.64 1.80 1greA1 LEU 438 HB3 0.06 0.04 0.04 -0.04 1.64 1.74 1greA1 LEU 438 HG 0.15 0.00 0.07 -0.04 1.64 1.82 1greA1 LEU 438 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.86 1greA1 LEU 438 HD23 0.13 0.02 0.04 -0.04 0.89 1.04 1greA1 GLY 439 H 0.15 0.17 0.22 -0.55 8.43 8.42 1greA1 GLY 439 HA2 0.11 0.04 0.37 -0.51 4.01 4.02 1greA1 GLY 439 HA3 0.10 0.16 0.49 -0.51 4.01 4.24 1greA1 CYS 440 H 0.08 0.60 -0.42 -0.55 8.50 8.22 1greA1 CYS 440 HA 0.08 0.03 0.19 -0.75 4.58 4.13 1greA1 CYS 440 HB2 0.02 0.24 -0.12 -0.04 2.97 3.07 1greA1 CYS 440 HB3 0.02 -0.07 -0.16 -0.04 2.97 2.72 1greA1 ASP 441 H 0.04 0.07 -0.38 -0.55 8.40 7.59 1greA1 ASP 441 HA -0.16 0.12 0.45 -0.75 4.63 4.28 1greA1 ASP 441 HB2 -0.00 0.04 -0.03 -0.04 2.71 2.67 1greA1 ASP 441 HB3 -0.30 0.03 0.01 -0.04 2.70 2.40 1greA1 GLU 442 H 0.07 0.23 -0.19 -0.55 8.60 8.16 1greA1 GLU 442 HA 0.04 0.19 0.76 -0.75 4.29 4.52 1greA1 GLU 442 HB2 0.06 0.04 0.02 -0.04 2.09 2.17 1greA1 GLU 442 HB3 0.04 0.03 0.09 -0.04 1.99 2.11 1greA1 GLU 442 HG2 0.11 -0.11 -0.11 -0.04 2.34 2.18 1greA1 GLU 442 HG3 0.08 0.05 -0.02 -0.04 2.34 2.41 1greA1 MET 443 H 0.06 0.19 -0.30 -0.55 8.47 7.88 1greA1 MET 443 HA 0.05 0.13 0.51 -0.75 4.52 4.45 1greA1 MET 443 HB2 0.12 0.14 -0.04 -0.04 2.15 2.33 1greA1 MET 443 HB3 0.14 0.05 -0.08 -0.04 2.03 2.11 1greA1 MET 443 HG2 0.48 0.02 -0.12 -0.04 2.63 2.97 1greA1 MET 443 HG3 0.21 -0.04 -0.03 -0.04 2.56 2.66 1greA1 MET 443 HE3 0.15 -0.03 -0.29 -0.04 2.10 1.89 1greA1 LEU 444 H 0.06 0.25 -0.24 -0.55 8.37 7.90 1greA1 LEU 444 HA 0.21 0.07 0.25 -0.75 4.35 4.13 1greA1 LEU 444 HB2 0.04 0.07 0.03 -0.04 1.64 1.73 1greA1 LEU 444 HB3 0.01 0.05 -0.04 -0.04 1.64 1.61 1greA1 LEU 444 HG 0.04 -0.01 -0.33 -0.04 1.64 1.30 1greA1 LEU 444 HD13 0.06 -0.00 -0.19 -0.04 0.93 0.75 1greA1 LEU 444 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1greA1 GLN 445 H 0.01 0.18 -0.27 -0.55 8.47 7.85 1greA1 GLN 445 HA 0.00 0.05 0.31 -0.75 4.36 3.97 1greA1 GLN 445 HB2 -0.00 0.01 0.04 -0.04 2.15 2.16 1greA1 GLN 445 HB3 -0.02 0.05 0.01 -0.04 2.02 2.01 1greA1 GLN 445 HG2 -0.02 0.04 -0.07 -0.04 2.40 2.31 1greA1 GLN 445 HG3 -0.02 0.00 -0.24 -0.04 2.39 2.09 1greA1 GLN 445 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.92 1greA1 GLN 445 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.63 1greA1 GLY 446 H -0.10 0.21 -0.17 -0.55 8.43 7.83 1greA1 GLY 446 HA2 -0.09 0.08 0.47 -0.51 4.01 3.96 1greA1 GLY 446 HA3 -0.21 0.10 0.26 -0.51 4.01 3.64 1greA1 PHE 447 H -0.05 0.28 -0.22 -0.55 8.34 7.80 1greA1 PHE 447 HA -0.07 0.09 0.54 -0.75 4.62 4.43 1greA1 PHE 447 HB2 0.05 0.05 0.03 -0.04 3.15 3.25 1greA1 PHE 447 HB3 0.17 -0.02 0.02 -0.04 3.06 3.18 1greA1 PHE 447 HD2 -0.13 0.03 -0.07 -0.04 7.28 7.07 1greA1 PHE 447 HE2 -0.04 -0.01 -0.10 -0.04 7.38 7.19 1greA1 PHE 447 HZ 0.03 0.07 -0.07 -0.04 7.32 7.30 1greA1 ALA 448 H 0.09 0.44 -0.31 -0.55 8.40 8.07 1greA1 ALA 448 HA 0.07 -0.01 0.28 -0.75 4.34 3.93 1greA1 ALA 448 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 1greA1 VAL 449 H -0.00 0.29 -0.26 -0.55 8.24 7.72 1greA1 VAL 449 HA -0.01 0.05 0.49 -0.75 4.13 3.91 1greA1 VAL 449 HB -0.05 0.12 0.16 -0.04 2.12 2.32 1greA1 VAL 449 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.82 1greA1 VAL 449 HG23 -0.03 0.03 0.04 -0.04 0.95 0.95 1greA1 ALA 450 H 0.00 0.40 -0.14 -0.55 8.40 8.11 1greA1 ALA 450 HA 0.00 0.03 0.31 -0.75 4.34 3.93 1greA1 ALA 450 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 1greA1 VAL 451 H 0.11 0.59 -0.20 -0.55 8.24 8.20 1greA1 VAL 451 HA 0.12 0.03 0.36 -0.75 4.13 3.89 1greA1 VAL 451 HB 0.07 0.04 0.07 -0.04 2.12 2.26 1greA1 VAL 451 HG13 0.03 0.03 -0.19 -0.04 0.97 0.79 1greA1 VAL 451 HG23 0.12 0.01 -0.12 -0.04 0.95 0.92 1greA1 LYS 452 H 0.04 0.49 -0.18 -0.55 8.42 8.21 1greA1 LYS 452 HA 0.02 -0.02 0.44 -0.75 4.32 4.01 1greA1 LYS 452 HB2 0.00 0.09 0.20 -0.04 1.87 2.12 1greA1 LYS 452 HB3 0.00 0.14 0.16 -0.04 1.79 2.05 1greA1 LYS 452 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 1greA1 LYS 452 HG3 -0.00 -0.01 -0.08 -0.04 1.46 1.33 1greA1 LYS 452 HD2 -0.00 -0.03 0.08 -0.04 1.69 1.70 1greA1 LYS 452 HD3 -0.01 0.06 0.06 -0.04 1.68 1.74 1greA1 LYS 452 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1greA1 LYS 452 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.91 1greA1 MET 453 H 0.02 0.39 -0.32 -0.55 8.47 8.02 1greA1 MET 453 HA 0.01 0.04 0.46 -0.75 4.52 4.27 1greA1 MET 453 HB2 0.02 0.07 0.05 -0.04 2.15 2.24 1greA1 MET 453 HB3 0.01 -0.06 0.02 -0.04 2.03 1.96 1greA1 MET 453 HG2 -0.00 -0.04 0.01 -0.04 2.63 2.56 1greA1 MET 453 HG3 -0.00 0.07 -0.01 -0.04 2.56 2.58 1greA1 MET 453 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 1greA1 GLY 454 H 0.04 0.35 -0.50 -0.55 8.43 7.78 1greA1 GLY 454 HA2 0.04 0.08 0.28 -0.51 4.01 3.90 1greA1 GLY 454 HA3 0.03 0.01 0.41 -0.51 4.01 3.94 1greA1 ALA 455 H 0.09 0.38 0.10 -0.55 8.40 8.43 1greA1 ALA 455 HA 0.08 0.02 0.43 -0.75 4.34 4.11 1greA1 ALA 455 HB3 0.24 -0.00 0.00 -0.04 1.41 1.61 1greA1 THR 456 H 0.09 0.05 0.22 -0.55 8.28 8.10 1greA1 THR 456 HA 0.01 0.16 1.00 -0.75 4.39 4.80 1greA1 THR 456 HB 0.00 0.27 0.11 -0.04 4.32 4.67 1greA1 THR 456 HG23 0.01 0.01 -0.09 -0.04 1.22 1.12 1greA1 LYS 457 H -0.03 0.57 0.28 -0.55 8.42 8.68 1greA1 LYS 457 HA -0.16 0.06 0.37 -0.75 4.32 3.83 1greA1 LYS 457 HB2 -0.17 0.02 0.07 -0.04 1.87 1.75 1greA1 LYS 457 HB3 -0.08 0.07 0.17 -0.04 1.79 1.91 1greA1 LYS 457 HG2 -0.26 0.04 -0.06 -0.04 1.46 1.14 1greA1 LYS 457 HG3 -0.17 -0.04 -0.07 -0.04 1.46 1.14 1greA1 LYS 457 HD2 -0.36 -0.01 -0.01 -0.04 1.69 1.27 1greA1 LYS 457 HD3 -0.46 -0.03 -0.06 -0.04 1.68 1.10 1greA1 LYS 457 HE2 -0.82 -0.10 -0.13 -0.04 2.99 1.90 1greA1 LYS 457 HE3 -2.00 -0.01 -0.13 -0.04 2.99 0.81 1greA1 ALA 458 H 0.01 0.16 -0.13 -0.55 8.40 7.89 1greA1 ALA 458 HA 0.01 0.11 0.29 -0.75 4.34 4.00 1greA1 ALA 458 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1greA1 ASP 459 H 0.10 0.13 -0.39 -0.55 8.40 7.69 1greA1 ASP 459 HA 0.04 0.08 0.28 -0.75 4.63 4.28 1greA1 ASP 459 HB2 0.18 0.12 0.16 -0.04 2.71 3.13 1greA1 ASP 459 HB3 0.05 0.03 0.00 -0.04 2.70 2.74 1greA1 PHE 460 H 0.41 0.28 -0.17 -0.55 8.34 8.31 1greA1 PHE 460 HA 0.04 0.00 0.43 -0.75 4.62 4.35 1greA1 PHE 460 HB2 -0.05 0.12 0.18 -0.04 3.15 3.36 1greA1 PHE 460 HB3 -0.02 0.06 -0.02 -0.04 3.06 3.03 1greA1 PHE 460 HD2 -0.03 0.13 -0.06 -0.04 7.28 7.28 1greA1 PHE 460 HE2 -0.16 -0.05 -0.12 -0.04 7.38 7.01 1greA1 PHE 460 HZ 0.07 -0.03 -0.07 -0.04 7.32 7.25 1greA1 ASP 461 H 0.12 0.52 -0.04 -0.55 8.40 8.45 1greA1 ASP 461 HA 0.04 0.25 0.43 -0.75 4.63 4.60 1greA1 ASP 461 HB2 0.01 -0.07 0.07 -0.04 2.71 2.67 1greA1 ASP 461 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.65 1greA1 ASN 462 H 0.04 0.39 -0.43 -0.55 8.53 7.99 1greA1 ASN 462 HA 0.01 0.09 0.63 -0.75 4.76 4.73 1greA1 ASN 462 HB2 0.01 0.10 0.09 -0.04 2.88 3.05 1greA1 ASN 462 HB3 0.00 -0.10 0.12 -0.04 2.79 2.78 1greA1 ASN 462 HD21 0.01 -0.10 -0.03 -0.04 7.03 6.87 1greA1 ASN 462 HD22 0.02 0.01 -0.08 -0.04 7.74 7.64 1greA1 THR 463 H 0.02 0.46 -0.42 -0.55 8.28 7.79 1greA1 THR 463 HA -0.02 -0.01 0.76 -0.75 4.39 4.37 1greA1 THR 463 HB -0.02 0.09 0.13 -0.04 4.32 4.48 1greA1 THR 463 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.08 1greA1 VAL 464 H -0.01 0.07 0.12 -0.55 8.24 7.87 1greA1 VAL 464 HA 0.00 0.04 0.50 -0.75 4.13 3.92 1greA1 VAL 464 HB -0.01 -0.05 0.11 -0.04 2.12 2.13 1greA1 VAL 464 HG13 0.00 0.04 -0.06 -0.04 0.97 0.91 1greA1 VAL 464 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1greA1 ALA 465 H 0.01 0.08 0.13 -0.55 8.40 8.08 1greA1 ALA 465 HA 0.04 0.06 0.39 -0.75 4.34 4.07 1greA1 ALA 465 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 1greA1 ILE 466 H 0.05 0.12 0.07 -0.55 8.25 7.95 1greA1 ILE 466 HA 0.04 0.19 0.74 -0.75 4.18 4.39 1greA1 ILE 466 HB 0.04 -0.13 0.04 -0.04 1.89 1.79 1greA1 ILE 466 HG12 0.00 0.06 -0.09 -0.04 1.49 1.42 1greA1 ILE 466 HG13 0.01 0.07 -0.31 -0.04 1.21 0.94 1greA1 ILE 466 HG23 0.02 0.01 -0.19 -0.04 0.93 0.73 1greA1 ILE 466 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 1greA1 HIS 467 H 0.11 0.30 0.06 -0.55 8.41 8.34 1greA1 HIS 467 HA 0.01 -0.04 0.85 -0.75 4.63 4.69 1greA1 HIS 467 HB2 -0.00 -0.00 -0.17 -0.04 3.26 3.05 1greA1 HIS 467 HB3 0.00 0.05 0.01 -0.04 3.20 3.23 1greA1 HIS 467 HD2 0.00 0.02 -0.11 -0.04 6.97 6.83 1greA1 HIS 467 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 1greA1 PRO 468 HA -0.41 0.04 0.44 -0.51 4.44 4.00 1greA1 PRO 468 HB2 -0.18 -0.01 -0.03 -0.04 2.28 2.01 1greA1 PRO 468 HB3 -0.62 0.05 0.07 -0.04 2.02 1.47 1greA1 PRO 468 HG2 -0.16 0.03 0.09 -0.04 2.03 1.95 1greA1 PRO 468 HG3 -0.36 0.06 0.02 -0.04 2.03 1.71 1greA1 PRO 468 HD2 -0.13 0.07 0.38 -0.04 3.68 3.96 1greA1 PRO 468 HD3 -0.21 0.18 -0.03 -0.04 3.65 3.55 1greA1 THR 469 H 0.04 0.34 0.26 -0.55 8.28 8.38 1greA1 THR 469 HA 0.04 0.19 0.70 -0.75 4.39 4.57 1greA1 THR 469 HB 0.07 -0.19 0.10 -0.04 4.32 4.26 1greA1 THR 469 HG23 0.02 0.02 -0.39 -0.04 1.22 0.83 1greA1 SER 470 H 0.12 0.18 0.14 -0.55 8.46 8.35 1greA1 SER 470 HA 0.22 0.17 0.62 -0.75 4.49 4.74 1greA1 SER 470 HB2 0.19 0.03 0.09 -0.04 3.95 4.22 1greA1 SER 470 HB3 0.33 0.03 -0.04 -0.04 3.93 4.21 1greA1 SER 471 H 0.13 0.08 -0.02 -0.55 8.46 8.11 1greA1 SER 471 HA 0.22 0.06 0.22 -0.75 4.49 4.24 1greA1 SER 471 HB2 0.27 0.08 -0.00 -0.04 3.95 4.25 1greA1 SER 471 HB3 0.16 -0.01 0.05 -0.04 3.93 4.08 1greA1 GLU 472 H 0.10 0.12 -0.49 -0.55 8.60 7.78 1greA1 GLU 472 HA 0.11 0.09 0.35 -0.75 4.29 4.09 1greA1 GLU 472 HB2 0.05 0.00 0.01 -0.04 2.09 2.12 1greA1 GLU 472 HB3 0.08 0.21 0.09 -0.04 1.99 2.33 1greA1 GLU 472 HG2 0.05 0.15 -0.04 -0.04 2.34 2.46 1greA1 GLU 472 HG3 0.01 0.02 -0.30 -0.04 2.34 2.03 1greA1 GLU 473 H 0.05 0.52 -0.43 -0.55 8.60 8.19 1greA1 GLU 473 HA -0.05 0.09 0.25 -0.75 4.29 3.82 1greA1 GLU 473 HB2 0.10 0.04 -0.02 -0.04 2.09 2.18 1greA1 GLU 473 HB3 -0.02 -0.04 -0.05 -0.04 1.99 1.83 1greA1 GLU 473 HG2 -0.27 0.09 0.06 -0.04 2.34 2.18 1greA1 GLU 473 HG3 -1.34 -0.06 -0.03 -0.04 2.34 0.87 1greA1 LEU 474 H 0.06 0.36 -0.37 -0.55 8.37 7.87 1greA1 LEU 474 HA -0.04 0.04 0.28 -0.75 4.35 3.88 1greA1 LEU 474 HB2 -0.16 0.15 0.02 -0.04 1.64 1.61 1greA1 LEU 474 HB3 -0.30 0.03 -0.12 -0.04 1.64 1.21 1greA1 LEU 474 HG -0.13 -0.05 -0.12 -0.04 1.64 1.29 1greA1 LEU 474 HD13 -0.82 -0.01 -0.10 -0.04 0.93 -0.04 1greA1 LEU 474 HD23 -0.14 -0.00 -0.12 -0.04 0.89 0.59 1greA1 VAL 475 H 0.08 0.34 -0.45 -0.55 8.24 7.66 1greA1 VAL 475 HA 0.19 0.17 0.83 -0.75 4.13 4.56 1greA1 VAL 475 HB 0.09 0.32 0.15 -0.04 2.12 2.65 1greA1 VAL 475 HG13 0.21 -0.05 -0.11 -0.04 0.97 0.98 1greA1 VAL 475 HG23 0.08 -0.02 -0.10 -0.04 0.95 0.86 1greA1 THR 476 H 0.01 0.20 -0.42 -0.55 8.28 7.51 1greA1 THR 476 HA -0.01 0.28 0.85 -0.75 4.39 4.75 1greA1 THR 476 HB -0.03 -0.05 0.13 -0.04 4.32 4.33 1greA1 THR 476 HG23 -0.01 0.00 -0.16 -0.04 1.22 1.01 1greA1 LEU 477 H -0.06 0.12 -0.27 -0.55 8.37 7.63 1greA1 LEU 477 HA -0.02 0.02 0.46 -0.75 4.35 4.05 1greA1 LEU 477 HB2 -0.22 0.05 -0.03 -0.04 1.64 1.40 1greA1 LEU 477 HB3 -0.05 -0.09 -0.07 -0.04 1.64 1.38 1greA1 LEU 477 HG -0.03 0.19 0.01 -0.04 1.64 1.76 1greA1 LEU 477 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.69 1greA1 LEU 477 HD23 0.05 -0.04 -0.20 -0.04 0.89 0.66 1greA1 ARG 478 H 0.04 0.06 0.08 -0.55 8.46 8.09 1greA1 ARG 478 HA -0.02 0.23 0.50 -0.75 4.34 4.29 1greA1 ARG 478 HB2 0.01 0.02 -0.02 -0.04 1.90 1.87 1greA1 ARG 478 HB3 0.04 -0.03 0.06 -0.04 1.80 1.82 1greA1 ARG 478 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.63 1greA1 ARG 478 HG3 -0.03 0.18 -0.44 -0.04 1.67 1.33 1greA1 ARG 478 HD2 -0.01 0.04 -0.08 -0.04 3.22 3.12 1greA1 ARG 478 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.10