============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 9 1.000 -2.073 10.348 17.405 -99.200 -91.000 TYR 26 0.840 4.454 7.461 32.928 -99.200 -91.000 TRP 41 1.040 8.846 7.501 18.007 -99.200 -91.000 TRP6 41 1.020 7.655 9.417 18.682 -99.200 -91.000 PHE 46 1.000 12.697 -4.350 2.723 -99.200 -91.000 TRP 64 1.040 23.454 11.068 13.454 -99.200 -91.000 TRP6 64 1.020 25.226 9.490 13.441 -99.200 -91.000 HIS 70 0.900 19.504 -8.227 18.898 -99.200 -91.000 TYR 74 0.840 24.311 -13.336 18.602 -99.200 -91.000 TRP 77 1.040 22.150 -16.861 16.197 -99.200 -91.000 TRP6 77 1.020 20.383 -15.470 16.927 -99.200 -91.000 PHE 81 1.000 22.393 -8.143 7.933 -99.200 -91.000 HIS 93 0.900 -0.697 1.526 9.913 -99.200 -91.000 TYR 98 0.840 7.191 2.612 -2.248 -99.200 -91.000 TYR 112 0.840 29.366 5.791 13.065 -99.200 -91.000 HIS 114 0.900 29.134 0.807 23.892 -99.200 -91.000 TYR 117 0.840 26.553 -6.481 20.358 -99.200 -91.000 TRP 119 1.040 30.386 -9.899 19.541 -99.200 -91.000 TRP6 119 1.020 31.440 -11.982 19.211 -99.200 -91.000 PHE 138 1.000 12.553 15.565 11.086 -99.200 -91.000 TYR 141 0.840 1.544 10.291 7.141 -99.200 -91.000 HIS 143 0.900 8.399 15.445 14.865 -99.200 -91.000 TYR 161 0.840 6.422 5.803 37.469 -99.200 -91.000 TRP 168 1.040 5.789 -2.830 10.765 -99.200 -91.000 TRP6 168 1.020 7.404 -1.119 10.936 -99.200 -91.000 PHE 206 1.000 14.065 -0.490 30.238 -99.200 -91.000 TYR 210 0.840 0.656 -5.667 31.845 -99.200 -91.000 PHE 229 1.000 9.765 0.431 27.853 -99.200 -91.000 PHE 235 1.000 8.055 15.122 35.434 -99.200 -91.000 TRP 239 1.040 4.920 10.338 22.828 -99.200 -91.000 TRP6 239 1.020 4.088 8.364 23.811 -99.200 -91.000 TYR 240 0.840 11.969 12.991 26.987 -99.200 -91.000 TRP 247 1.040 18.505 -9.798 26.605 -99.200 -91.000 TRP6 247 1.020 17.993 -11.247 28.394 -99.200 -91.000 TYR 257 0.840 8.888 -10.470 34.239 -99.200 -91.000 PHE 259 1.000 15.725 -9.198 31.020 -99.200 -91.000 TYR 260 0.840 11.946 -3.797 26.380 -99.200 -91.000 HIS 262 0.900 18.957 2.657 31.832 -99.200 -91.000 PHE 264 1.000 21.025 9.124 31.705 -99.200 -91.000 TRP 269 1.040 29.132 4.476 21.632 -99.200 -91.000 TRP6 269 1.020 27.272 3.836 20.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdyA1 ALA 7 HA 0.05 0.00 0.14 -0.75 4.34 3.79 2bdyA1 ALA 7 HB3 0.06 -0.04 0.11 -0.04 1.41 1.50 2bdyA1 ASP 8 H 0.09 0.08 0.08 -0.55 8.40 8.10 2bdyA1 ASP 8 HA 0.11 0.21 0.70 -0.75 4.63 4.90 2bdyA1 ASP 8 HB2 0.14 -0.04 0.04 -0.04 2.71 2.81 2bdyA1 ASP 8 HB3 0.19 -0.02 0.06 -0.04 2.70 2.89 2bdyA1 CYS 9 H 0.05 0.08 -0.32 -0.55 8.50 7.76 2bdyA1 CYS 9 HA 0.04 0.13 0.22 -0.75 4.58 4.23 2bdyA1 CYS 9 HB2 -0.07 0.07 -0.49 -0.04 2.97 2.43 2bdyA1 CYS 9 HB3 -0.01 -0.02 -0.03 -0.04 2.97 2.86 2bdyA1 GLY 10 H 0.17 0.73 0.31 -0.55 8.43 9.09 2bdyA1 GLY 10 HA2 -0.07 -0.02 0.45 -0.51 4.01 3.85 2bdyA1 GLY 10 HA3 -0.09 0.07 0.34 -0.51 4.01 3.82 2bdyA1 LEU 11 H 0.26 0.40 -0.33 -0.55 8.37 8.15 2bdyA1 LEU 11 HA 0.22 0.08 0.93 -0.75 4.35 4.83 2bdyA1 LEU 11 HB2 0.08 0.11 0.08 -0.04 1.64 1.87 2bdyA1 LEU 11 HB3 0.06 -0.07 -0.04 -0.04 1.64 1.54 2bdyA1 LEU 11 HG 0.09 0.12 -0.26 -0.04 1.64 1.55 2bdyA1 LEU 11 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.90 2bdyA1 LEU 11 HD23 0.09 0.02 -0.05 -0.04 0.89 0.92 2bdyA1 ARG 12 H 0.21 0.07 0.17 -0.55 8.46 8.36 2bdyA1 ARG 12 HA -0.17 0.25 0.40 -0.75 4.34 4.06 2bdyA1 ARG 12 HB2 0.19 -0.25 0.20 -0.04 1.90 1.99 2bdyA1 ARG 12 HB3 -0.01 0.15 0.06 -0.04 1.80 1.94 2bdyA1 ARG 12 HG2 -0.45 0.05 -0.08 -0.04 1.67 1.14 2bdyA1 ARG 12 HG3 0.26 -0.02 -0.03 -0.04 1.67 1.83 2bdyA1 ARG 12 HD2 -0.29 0.15 0.04 -0.04 3.22 3.09 2bdyA1 ARG 12 HD3 -0.71 0.08 0.04 -0.04 3.22 2.59 2bdyA1 PRO 13 HA -0.13 0.06 0.39 -0.51 4.44 4.25 2bdyA1 PRO 13 HB2 -0.21 0.06 0.14 -0.04 2.28 2.23 2bdyA1 PRO 13 HB3 -0.13 -0.00 0.05 -0.04 2.02 1.89 2bdyA1 PRO 13 HG2 -0.12 0.29 0.11 -0.04 2.03 2.27 2bdyA1 PRO 13 HG3 -0.17 0.04 0.06 -0.04 2.03 1.92 2bdyA1 PRO 13 HD2 -0.21 0.14 0.17 -0.04 3.68 3.74 2bdyA1 PRO 13 HD3 -0.58 0.26 0.25 -0.04 3.65 3.55 2bdyA1 LEU 14 H -0.18 0.18 -0.25 -0.55 8.37 7.58 2bdyA1 LEU 14 HA -0.31 0.17 0.51 -0.75 4.35 3.97 2bdyA1 LEU 14 HB2 -0.35 0.06 0.02 -0.04 1.64 1.34 2bdyA1 LEU 14 HB3 -0.62 0.01 0.06 -0.04 1.64 1.05 2bdyA1 LEU 14 HG -0.32 0.03 -0.04 -0.04 1.64 1.26 2bdyA1 LEU 14 HD13 -0.21 -0.02 -0.18 -0.04 0.93 0.48 2bdyA1 LEU 14 HD23 -0.24 0.01 -0.09 -0.04 0.89 0.53 2bdyA1 PHE 15 H -0.03 0.23 -0.49 -0.55 8.34 7.49 2bdyA1 PHE 15 HA -0.01 0.18 0.79 -0.75 4.62 4.83 2bdyA1 PHE 15 HB2 0.02 -0.12 0.12 -0.04 3.15 3.13 2bdyA1 PHE 15 HB3 0.07 0.13 0.11 -0.04 3.06 3.33 2bdyA1 PHE 15 HD2 -0.06 0.04 -0.42 -0.04 7.28 6.79 2bdyA1 PHE 15 HE2 -0.07 0.02 -0.43 -0.04 7.38 6.86 2bdyA1 PHE 15 HZ -0.06 -0.07 -0.15 -0.04 7.32 7.00 2bdyA1 GLU 16 H 0.25 0.03 0.23 -0.55 8.60 8.57 2bdyA1 GLU 16 HA 0.12 0.07 0.27 -0.75 4.29 4.00 2bdyA1 GLU 16 HB2 0.16 -0.22 0.26 -0.04 2.09 2.25 2bdyA1 GLU 16 HB3 0.10 0.10 0.07 -0.04 1.99 2.21 2bdyA1 GLU 16 HG2 0.16 0.38 0.23 -0.04 2.34 3.07 2bdyA1 GLU 16 HG3 0.15 -0.02 0.13 -0.04 2.34 2.56 2bdyA1 LYS 17 H 0.02 0.43 -0.22 -0.55 8.42 8.09 2bdyA1 LYS 17 HA 0.01 0.05 0.30 -0.75 4.32 3.93 2bdyA1 LYS 17 HB2 -0.06 0.14 0.03 -0.04 1.87 1.93 2bdyA1 LYS 17 HB3 -0.03 -0.01 -0.02 -0.04 1.79 1.68 2bdyA1 LYS 17 HG2 -0.02 -0.04 -0.18 -0.04 1.46 1.19 2bdyA1 LYS 17 HG3 -0.10 -0.02 -0.70 -0.04 1.46 0.60 2bdyA1 LYS 17 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.54 2bdyA1 LYS 17 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.58 2bdyA1 LYS 17 HE2 -0.05 0.05 -0.02 -0.04 2.99 2.93 2bdyA1 LYS 17 HE3 -0.34 0.05 -0.11 -0.04 2.99 2.56 2bdyA1 LYS 18 H -0.03 0.23 -0.43 -0.55 8.42 7.64 2bdyA1 LYS 18 HA -0.02 0.18 0.88 -0.75 4.32 4.60 2bdyA1 LYS 18 HB2 -0.08 0.00 -0.12 -0.04 1.87 1.64 2bdyA1 LYS 18 HB3 -0.05 -0.05 0.11 -0.04 1.79 1.75 2bdyA1 LYS 18 HG2 -0.08 -0.06 -0.04 -0.04 1.46 1.24 2bdyA1 LYS 18 HG3 -0.09 0.15 -0.07 -0.04 1.46 1.41 2bdyA1 LYS 18 HD2 -0.18 -0.03 0.02 -0.04 1.69 1.46 2bdyA1 LYS 18 HD3 -0.21 0.09 -0.15 -0.04 1.68 1.38 2bdyA1 LYS 18 HE2 -0.12 -0.00 -0.03 -0.04 2.99 2.80 2bdyA1 LYS 18 HE3 -0.09 -0.02 -0.01 -0.04 2.99 2.83 2bdyA1 SER 19 H 0.02 0.40 -0.29 -0.55 8.46 8.05 2bdyA1 SER 19 HA 0.05 0.02 0.26 -0.75 4.49 4.05 2bdyA1 SER 19 HB2 0.02 0.01 -0.12 -0.04 3.95 3.81 2bdyA1 SER 19 HB3 0.01 0.07 0.01 -0.04 3.93 3.98 2bdyA1 LEU 20 H 0.05 0.45 -0.18 -0.55 8.37 8.15 2bdyA1 LEU 20 HA 0.07 0.12 0.81 -0.75 4.35 4.60 2bdyA1 LEU 20 HB2 -0.06 0.08 0.08 -0.04 1.64 1.70 2bdyA1 LEU 20 HB3 0.08 -0.01 0.01 -0.04 1.64 1.68 2bdyA1 LEU 20 HG -0.04 0.14 -0.25 -0.04 1.64 1.45 2bdyA1 LEU 20 HD13 -0.13 -0.00 -0.01 -0.04 0.93 0.75 2bdyA1 LEU 20 HD23 0.00 0.00 0.04 -0.04 0.89 0.90 2bdyA1 GLU 21 H 0.12 0.19 0.09 -0.55 8.60 8.45 2bdyA1 GLU 21 HA 0.15 0.08 0.78 -0.75 4.29 4.55 2bdyA1 GLU 21 HB2 0.06 0.01 0.07 -0.04 2.09 2.19 2bdyA1 GLU 21 HB3 0.05 0.06 -0.00 -0.04 1.99 2.05 2bdyA1 GLU 21 HG2 0.05 -0.02 -0.03 -0.04 2.34 2.30 2bdyA1 GLU 21 HG3 0.06 0.04 -0.18 -0.04 2.34 2.22 2bdyA1 ASP 22 H -0.09 0.07 0.12 -0.55 8.40 7.96 2bdyA1 ASP 22 HA 0.01 0.24 0.73 -0.75 4.63 4.85 2bdyA1 ASP 22 HB2 -0.37 -0.04 0.14 -0.04 2.71 2.41 2bdyA1 ASP 22 HB3 -1.23 0.12 0.06 -0.04 2.70 1.61 2bdyA1 LYS 23 H -0.04 0.16 0.13 -0.55 8.42 8.11 2bdyA1 LYS 23 HA 0.01 0.15 0.19 -0.75 4.32 3.91 2bdyA1 LYS 23 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.89 2bdyA1 LYS 23 HB3 -0.00 0.05 0.05 -0.04 1.79 1.85 2bdyA1 LYS 23 HG2 0.02 0.04 0.04 -0.04 1.46 1.51 2bdyA1 LYS 23 HG3 0.03 -0.02 0.05 -0.04 1.46 1.49 2bdyA1 LYS 23 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2bdyA1 LYS 23 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 2bdyA1 LYS 23 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2bdyA1 LYS 23 HE3 0.04 0.01 0.02 -0.04 2.99 3.01 2bdyA1 THR 24 H -0.03 -0.01 -0.27 -0.55 8.28 7.42 2bdyA1 THR 24 HA -0.01 0.31 1.06 -0.75 4.39 5.00 2bdyA1 THR 24 HB -0.00 0.01 0.11 -0.04 4.32 4.40 2bdyA1 THR 24 HG23 -0.01 0.02 -0.21 -0.04 1.22 0.98 2bdyA1 GLU 25 H 0.01 0.20 -0.12 -0.55 8.60 8.14 2bdyA1 GLU 25 HA 0.11 0.10 0.35 -0.75 4.29 4.08 2bdyA1 GLU 25 HB2 0.10 0.06 0.06 -0.04 2.09 2.27 2bdyA1 GLU 25 HB3 0.26 -0.01 0.08 -0.04 1.99 2.28 2bdyA1 GLU 25 HG2 0.03 0.10 0.10 -0.04 2.34 2.52 2bdyA1 GLU 25 HG3 0.01 0.04 -0.05 -0.04 2.34 2.31 2bdyA1 ARG 26 H -0.02 0.17 -0.31 -0.55 8.46 7.74 2bdyA1 ARG 26 HA -0.09 0.06 0.36 -0.75 4.34 3.92 2bdyA1 ARG 26 HB2 -0.03 0.02 0.02 -0.04 1.90 1.87 2bdyA1 ARG 26 HB3 -0.05 0.06 -0.11 -0.04 1.80 1.66 2bdyA1 ARG 26 HG2 -0.05 0.04 -0.05 -0.04 1.67 1.56 2bdyA1 ARG 26 HG3 -0.08 -0.03 0.05 -0.04 1.67 1.58 2bdyA1 ARG 26 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2bdyA1 ARG 26 HD3 -0.03 0.03 -0.02 -0.04 3.22 3.15 2bdyA1 GLU 27 H -0.05 0.24 -0.37 -0.55 8.60 7.87 2bdyA1 GLU 27 HA -0.09 0.05 0.45 -0.75 4.29 3.96 2bdyA1 GLU 27 HB2 -0.03 -0.03 0.10 -0.04 2.09 2.08 2bdyA1 GLU 27 HB3 -0.03 0.20 0.10 -0.04 1.99 2.22 2bdyA1 GLU 27 HG2 -0.04 0.01 -0.27 -0.04 2.34 2.00 2bdyA1 GLU 27 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.30 2bdyA1 LEU 28 H -0.13 0.27 -0.24 -0.55 8.37 7.73 2bdyA1 LEU 28 HA -0.35 0.05 0.52 -0.75 4.35 3.82 2bdyA1 LEU 28 HB2 -0.24 0.08 0.18 -0.04 1.64 1.62 2bdyA1 LEU 28 HB3 -0.24 0.06 0.09 -0.04 1.64 1.51 2bdyA1 LEU 28 HG 0.00 0.00 0.02 -0.04 1.64 1.62 2bdyA1 LEU 28 HD13 0.16 -0.02 -0.04 -0.04 0.93 0.99 2bdyA1 LEU 28 HD23 -0.02 0.01 -0.34 -0.04 0.89 0.49 2bdyA1 LEU 29 H -0.31 0.32 -0.01 -0.55 8.37 7.82 2bdyA1 LEU 29 HA -0.51 0.05 0.39 -0.75 4.35 3.53 2bdyA1 LEU 29 HB2 -0.19 -0.03 0.09 -0.04 1.64 1.47 2bdyA1 LEU 29 HB3 -0.18 0.05 0.15 -0.04 1.64 1.62 2bdyA1 LEU 29 HG -0.15 0.04 -0.17 -0.04 1.64 1.32 2bdyA1 LEU 29 HD13 -0.12 0.00 0.07 -0.04 0.93 0.85 2bdyA1 LEU 29 HD23 -0.10 -0.01 -0.02 -0.04 0.89 0.72 2bdyA1 GLU 30 H -0.25 0.50 -0.26 -0.55 8.60 8.06 2bdyA1 GLU 30 HA -0.16 0.03 0.31 -0.75 4.29 3.71 2bdyA1 GLU 30 HB2 -0.13 0.07 0.10 -0.04 2.09 2.09 2bdyA1 GLU 30 HB3 -0.10 -0.05 0.04 -0.04 1.99 1.85 2bdyA1 GLU 30 HG2 -0.09 -0.04 0.00 -0.04 2.34 2.17 2bdyA1 GLU 30 HG3 -0.12 0.02 0.03 -0.04 2.34 2.24 2bdyA1 SER 31 H -0.40 0.36 -0.40 -0.55 8.46 7.47 2bdyA1 SER 31 HA -0.15 0.07 0.69 -0.75 4.49 4.34 2bdyA1 SER 31 HB2 -0.08 0.11 0.24 -0.04 3.95 4.18 2bdyA1 SER 31 HB3 -0.15 0.03 0.19 -0.04 3.93 3.95 2bdyA1 TYR 32 H -0.51 0.47 -0.32 -0.55 8.29 7.38 2bdyA1 TYR 32 HA -1.75 0.06 0.61 -0.75 4.56 2.71 2bdyA1 TYR 32 HB2 -0.35 0.07 0.27 -0.04 3.06 3.01 2bdyA1 TYR 32 HB3 -0.45 -0.06 0.15 -0.04 2.98 2.58 2bdyA1 TYR 32 HD2 -0.58 -0.03 -0.04 -0.04 7.15 6.46 2bdyA1 TYR 32 HE2 -0.14 0.10 0.03 -0.04 6.85 6.81 2bdyA1 ILE 33 H -0.25 0.43 -0.13 -0.55 8.25 7.75 2bdyA1 ILE 33 HA -0.06 0.12 0.05 -0.75 4.18 3.53 2bdyA1 ILE 33 HB 0.01 -0.06 0.05 -0.04 1.89 1.85 2bdyA1 ILE 33 HG12 0.12 0.17 0.08 -0.04 1.49 1.82 2bdyA1 ILE 33 HG13 0.17 -0.04 0.05 -0.04 1.21 1.35 2bdyA1 ILE 33 HG23 -0.05 0.02 -0.05 -0.04 0.93 0.81 2bdyA1 ILE 33 HD13 0.07 -0.02 0.03 -0.04 0.88 0.92 2bdyA1 ILE 37 HA 0.04 -0.08 0.15 -0.75 4.18 3.55 2bdyA1 ILE 37 HB -0.01 -0.03 -0.15 -0.04 1.89 1.67 2bdyA1 ILE 37 HG12 -0.02 -0.04 -0.18 -0.04 1.49 1.21 2bdyA1 ILE 37 HG13 -0.06 0.01 -0.27 -0.04 1.21 0.85 2bdyA1 ILE 37 HG23 0.02 -0.03 -0.44 -0.04 0.93 0.44 2bdyA1 ILE 37 HD13 0.03 -0.03 -0.31 -0.04 0.88 0.53 2bdyA1 VAL 38 H 0.05 0.53 0.08 -0.55 8.24 8.34 2bdyA1 VAL 38 HA 0.03 0.30 0.80 -0.75 4.13 4.51 2bdyA1 VAL 38 HB 0.04 -0.15 -0.07 -0.04 2.12 1.91 2bdyA1 VAL 38 HG13 0.03 0.05 -0.09 -0.04 0.97 0.91 2bdyA1 VAL 38 HG23 0.04 0.01 -0.52 -0.04 0.95 0.44 2bdyA1 GLU 39 H 0.02 0.24 0.17 -0.55 8.60 8.49 2bdyA1 GLU 39 HA 0.02 0.04 0.34 -0.75 4.29 3.93 2bdyA1 GLU 39 HB2 0.04 0.05 -0.23 -0.04 2.09 1.91 2bdyA1 GLU 39 HB3 0.03 0.01 0.11 -0.04 1.99 2.09 2bdyA1 GLU 39 HG2 0.02 -0.01 -0.06 -0.04 2.34 2.24 2bdyA1 GLU 39 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.25 2bdyA1 GLY 40 H 0.02 0.08 -0.41 -0.55 8.43 7.57 2bdyA1 GLY 40 HA2 0.02 0.16 0.79 -0.51 4.01 4.47 2bdyA1 GLY 40 HA3 0.00 0.00 0.15 -0.51 4.01 3.66 2bdyA1 SER 41 H -0.02 0.50 0.34 -0.55 8.46 8.74 2bdyA1 SER 41 HA -0.00 0.12 0.74 -0.75 4.49 4.59 2bdyA1 SER 41 HB2 -0.01 -0.01 -0.00 -0.04 3.95 3.88 2bdyA1 SER 41 HB3 -0.00 0.01 0.08 -0.04 3.93 3.97 2bdyA1 ASP 42 H 0.00 0.08 0.13 -0.55 8.40 8.06 2bdyA1 ASP 42 HA -0.03 0.20 0.52 -0.75 4.63 4.57 2bdyA1 ASP 42 HB2 0.03 -0.07 0.06 -0.04 2.71 2.69 2bdyA1 ASP 42 HB3 0.06 0.14 -0.04 -0.04 2.70 2.82 2bdyA1 ALA 43 H -0.05 0.69 0.26 -0.55 8.40 8.75 2bdyA1 ALA 43 HA -0.04 -0.02 0.46 -0.75 4.34 3.99 2bdyA1 ALA 43 HB3 -0.06 -0.01 -0.05 -0.04 1.41 1.25 2bdyA1 GLU 44 H -0.03 0.03 0.10 -0.55 8.60 8.16 2bdyA1 GLU 44 HA 0.05 0.15 0.70 -0.75 4.29 4.43 2bdyA1 GLU 44 HB2 0.05 -0.06 0.02 -0.04 2.09 2.05 2bdyA1 GLU 44 HB3 0.18 0.10 0.04 -0.04 1.99 2.27 2bdyA1 GLU 44 HG2 0.05 0.07 0.04 -0.04 2.34 2.46 2bdyA1 GLU 44 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 2bdyA1 ILE 45 H -0.03 0.14 0.08 -0.55 8.25 7.89 2bdyA1 ILE 45 HA -0.14 0.04 0.43 -0.75 4.18 3.76 2bdyA1 ILE 45 HB -0.04 0.01 0.10 -0.04 1.89 1.92 2bdyA1 ILE 45 HG12 -0.19 -0.02 0.07 -0.04 1.49 1.30 2bdyA1 ILE 45 HG13 -0.13 0.03 0.02 -0.04 1.21 1.08 2bdyA1 ILE 45 HG23 0.08 0.02 -0.13 -0.04 0.93 0.85 2bdyA1 ILE 45 HD13 -0.61 0.01 -0.04 -0.04 0.88 0.19 2bdyA1 GLY 46 H 0.05 0.18 0.12 -0.55 8.43 8.24 2bdyA1 GLY 46 HA2 -0.02 0.08 0.27 -0.51 4.01 3.84 2bdyA1 GLY 46 HA3 -0.02 0.11 0.36 -0.51 4.01 3.95 2bdyA1 MET 47 H -0.01 0.42 -0.37 -0.55 8.47 7.96 2bdyA1 MET 47 HA -0.32 0.04 0.28 -0.75 4.52 3.77 2bdyA1 MET 47 HB2 -0.13 -0.04 -0.02 -0.04 2.15 1.92 2bdyA1 MET 47 HB3 -0.18 0.06 0.01 -0.04 2.03 1.88 2bdyA1 MET 47 HG2 -0.38 0.05 -0.19 -0.04 2.63 2.07 2bdyA1 MET 47 HG3 -0.46 -0.07 0.01 -0.04 2.56 2.01 2bdyA1 MET 47 HE3 -0.16 -0.01 -0.03 -0.04 2.10 1.86 2bdyA1 SER 48 H -0.33 0.10 -0.32 -0.55 8.46 7.37 2bdyA1 SER 48 HA -1.27 0.16 0.71 -0.75 4.49 3.33 2bdyA1 SER 48 HB2 -0.37 0.02 -0.20 -0.04 3.95 3.36 2bdyA1 SER 48 HB3 -0.34 0.03 0.11 -0.04 3.93 3.69 2bdyA1 PRO 49 HA -0.23 0.25 0.31 -0.51 4.44 4.27 2bdyA1 PRO 49 HB2 -0.13 -0.07 -0.24 -0.04 2.28 1.80 2bdyA1 PRO 49 HB3 -0.22 0.07 -0.12 -0.04 2.02 1.71 2bdyA1 PRO 49 HG2 -0.64 0.09 -0.13 -0.04 2.03 1.31 2bdyA1 PRO 49 HG3 -0.40 -0.01 -0.04 -0.04 2.03 1.53 2bdyA1 PRO 49 HD2 -2.20 0.09 -0.07 -0.04 3.68 1.46 2bdyA1 PRO 49 HD3 -0.69 0.37 -0.38 -0.04 3.65 2.91 2bdyA1 TRP 50 H -1.50 -0.01 -0.46 -0.55 7.97 5.45 2bdyA1 TRP 50 HA 0.01 0.14 0.79 -0.75 4.62 4.80 2bdyA1 TRP 50 HB2 0.02 -0.14 0.22 -0.04 3.23 3.28 2bdyA1 TRP 50 HB3 -0.01 0.07 0.22 -0.04 3.23 3.46 2bdyA1 TRP 50 HD1 -0.04 0.04 -0.15 -0.04 7.22 7.03 2bdyA1 TRP 50 HE1 -0.21 0.02 -0.05 -0.04 10.20 9.92 2bdyA1 TRP 50 HE3 0.02 0.21 -0.55 -0.04 7.59 7.22 2bdyA1 TRP 50 HZ2 -0.97 0.01 -0.01 -0.04 7.44 6.43 2bdyA1 TRP 50 HZ3 0.03 -0.02 -0.28 -0.04 7.13 6.82 2bdyA1 TRP 50 HH2 -0.52 0.01 -0.04 -0.04 7.19 6.60 2bdyA1 GLN 51 H -0.20 0.51 -0.10 -0.55 8.47 8.13 2bdyA1 GLN 51 HA 0.15 0.07 0.60 -0.75 4.36 4.43 2bdyA1 GLN 51 HB2 -0.16 -0.05 0.19 -0.04 2.15 2.09 2bdyA1 GLN 51 HB3 -0.01 0.02 0.13 -0.04 2.02 2.11 2bdyA1 GLN 51 HG2 -0.70 -0.05 -0.07 -0.04 2.40 1.54 2bdyA1 GLN 51 HG3 0.11 0.10 -0.13 -0.04 2.39 2.43 2bdyA1 GLN 51 HE21 -0.05 0.14 0.11 -0.04 6.97 7.12 2bdyA1 GLN 51 HE22 -0.04 0.03 0.14 -0.04 7.69 7.78 2bdyA1 VAL 52 H 0.22 0.53 0.38 -0.55 8.24 8.82 2bdyA1 VAL 52 HA 0.22 0.21 0.88 -0.75 4.13 4.69 2bdyA1 VAL 52 HB 0.18 -0.10 -0.37 -0.04 2.12 1.79 2bdyA1 VAL 52 HG13 0.13 -0.02 -0.31 -0.04 0.97 0.73 2bdyA1 VAL 52 HG23 0.16 0.04 -0.36 -0.04 0.95 0.75 2bdyA1 MET 53 H 0.14 0.63 0.30 -0.55 8.47 8.98 2bdyA1 MET 53 HA 0.27 0.23 1.03 -0.75 4.52 5.30 2bdyA1 MET 53 HB2 -0.64 -0.02 0.03 -0.04 2.15 1.48 2bdyA1 MET 53 HB3 -0.20 -0.07 0.16 -0.04 2.03 1.88 2bdyA1 MET 53 HG2 0.02 0.06 -0.33 -0.04 2.63 2.34 2bdyA1 MET 53 HG3 -0.14 0.01 0.05 -0.04 2.56 2.44 2bdyA1 MET 53 HE3 -1.28 0.02 -0.01 -0.04 2.10 0.79 2bdyA1 LEU 54 H 0.13 0.75 0.24 -0.55 8.37 8.95 2bdyA1 LEU 54 HA 0.06 0.16 0.86 -0.75 4.35 4.68 2bdyA1 LEU 54 HB2 0.05 -0.05 0.13 -0.04 1.64 1.73 2bdyA1 LEU 54 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.53 2bdyA1 LEU 54 HG 0.10 0.09 -0.37 -0.04 1.64 1.42 2bdyA1 LEU 54 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.72 2bdyA1 LEU 54 HD23 0.08 -0.02 -0.27 -0.04 0.89 0.64 2bdyA1 PHE 55 H 0.09 0.72 0.31 -0.55 8.34 8.91 2bdyA1 PHE 55 HA -0.08 0.16 0.91 -0.75 4.62 4.86 2bdyA1 PHE 55 HB2 -0.08 -0.03 -0.24 -0.04 3.15 2.76 2bdyA1 PHE 55 HB3 -0.06 -0.08 -0.02 -0.04 3.06 2.87 2bdyA1 PHE 55 HD2 -0.08 -0.08 -0.25 -0.04 7.28 6.83 2bdyA1 PHE 55 HE2 -0.07 -0.03 -0.18 -0.04 7.38 7.06 2bdyA1 PHE 55 HZ -0.05 -0.01 -0.18 -0.04 7.32 7.04 2bdyA1 ARG 56 H -0.50 0.63 0.29 -0.55 8.46 8.33 2bdyA1 ARG 56 HA -0.26 0.10 0.81 -0.75 4.34 4.24 2bdyA1 ARG 56 HB2 -0.26 -0.01 0.07 -0.04 1.90 1.66 2bdyA1 ARG 56 HB3 -0.33 0.11 0.16 -0.04 1.80 1.70 2bdyA1 ARG 56 HG2 -0.11 -0.17 -0.12 -0.04 1.67 1.23 2bdyA1 ARG 56 HG3 -0.11 -0.00 0.10 -0.04 1.67 1.61 2bdyA1 ARG 56 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 2bdyA1 ARG 56 HD3 -0.05 0.14 0.01 -0.04 3.22 3.28 2bdyA1 LYS 57 H -0.11 0.48 0.29 -0.55 8.42 8.52 2bdyA1 LYS 57 HA -0.03 0.05 0.40 -0.75 4.32 3.99 2bdyA1 LYS 57 HB2 -0.02 0.00 0.13 -0.04 1.87 1.94 2bdyA1 LYS 57 HB3 -0.00 -0.04 -0.06 -0.04 1.79 1.64 2bdyA1 LYS 57 HG2 0.04 -0.05 -0.12 -0.04 1.46 1.29 2bdyA1 LYS 57 HG3 -0.01 0.03 -0.27 -0.04 1.46 1.18 2bdyA1 LYS 57 HD2 0.01 0.05 -0.01 -0.04 1.69 1.69 2bdyA1 LYS 57 HD3 0.01 -0.09 -0.05 -0.04 1.68 1.51 2bdyA1 LYS 57 HE2 0.02 -0.09 -0.11 -0.04 2.99 2.76 2bdyA1 LYS 57 HE3 0.01 0.08 -0.18 -0.04 2.99 2.86 2bdyA1 SER 58 H -0.05 0.07 -0.06 -0.55 8.46 7.88 2bdyA1 SER 58 HA -0.02 0.02 0.13 -0.75 4.49 3.87 2bdyA1 SER 58 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.92 2bdyA1 SER 58 HB3 0.00 -0.05 0.09 -0.04 3.93 3.93 2bdyA1 PRO 59 HA -0.04 0.06 0.69 -0.51 4.44 4.64 2bdyA1 PRO 59 HB2 -0.05 0.04 -0.02 -0.04 2.28 2.21 2bdyA1 PRO 59 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 2bdyA1 PRO 59 HG2 -0.00 0.04 0.05 -0.04 2.03 2.08 2bdyA1 PRO 59 HG3 -0.01 0.02 0.05 -0.04 2.03 2.04 2bdyA1 PRO 59 HD2 -0.01 0.05 0.12 -0.04 3.68 3.80 2bdyA1 PRO 59 HD3 -0.00 0.06 0.08 -0.04 3.65 3.75 2bdyA1 GLN 60 H -0.06 0.15 0.00 -0.55 8.47 8.01 2bdyA1 GLN 60 HA -0.41 0.43 0.39 -0.75 4.36 4.01 2bdyA1 GLN 60 HB2 0.02 -0.11 0.18 -0.04 2.15 2.20 2bdyA1 GLN 60 HB3 0.19 -0.07 0.01 -0.04 2.02 2.12 2bdyA1 GLN 60 HG2 0.10 0.09 0.11 -0.04 2.40 2.66 2bdyA1 GLN 60 HG3 0.03 0.15 0.13 -0.04 2.39 2.66 2bdyA1 GLN 60 HE21 0.04 -0.09 0.00 -0.04 6.97 6.88 2bdyA1 GLN 60 HE22 0.06 0.07 0.04 -0.04 7.69 7.82 2bdyA1 GLU 61 H -0.78 0.40 0.29 -0.55 8.60 7.96 2bdyA1 GLU 61 HA -0.10 0.06 0.54 -0.75 4.29 4.03 2bdyA1 GLU 61 HB2 -0.06 -0.03 0.06 -0.04 2.09 2.02 2bdyA1 GLU 61 HB3 -0.10 0.02 -0.38 -0.04 1.99 1.49 2bdyA1 GLU 61 HG2 -0.19 0.16 -0.09 -0.04 2.34 2.18 2bdyA1 GLU 61 HG3 -0.11 0.12 -0.36 -0.04 2.34 1.95 2bdyA1 LEU 62 H 0.00 0.12 0.11 -0.55 8.37 8.06 2bdyA1 LEU 62 HA 0.07 0.10 0.70 -0.75 4.35 4.47 2bdyA1 LEU 62 HB2 0.04 0.03 0.10 -0.04 1.64 1.77 2bdyA1 LEU 62 HB3 0.05 -0.03 0.12 -0.04 1.64 1.74 2bdyA1 LEU 62 HG 0.10 -0.00 -0.44 -0.04 1.64 1.25 2bdyA1 LEU 62 HD13 0.12 0.02 0.01 -0.04 0.93 1.05 2bdyA1 LEU 62 HD23 0.16 0.03 -0.13 -0.04 0.89 0.91 2bdyA1 LEU 63 H -0.00 0.67 0.43 -0.55 8.37 8.92 2bdyA1 LEU 63 HA 0.01 0.14 0.89 -0.75 4.35 4.64 2bdyA1 LEU 63 HB2 -0.10 0.01 -0.11 -0.04 1.64 1.40 2bdyA1 LEU 63 HB3 -0.09 0.03 -0.06 -0.04 1.64 1.48 2bdyA1 LEU 63 HG -0.24 -0.07 -0.14 -0.04 1.64 1.15 2bdyA1 LEU 63 HD13 -0.75 -0.00 -0.16 -0.04 0.93 -0.03 2bdyA1 LEU 63 HD23 -0.03 0.03 -0.02 -0.04 0.89 0.83 2bdyA1 CYS 64 H 0.07 0.37 0.37 -0.55 8.50 8.76 2bdyA1 CYS 64 HA 0.13 0.07 0.60 -0.75 4.58 4.62 2bdyA1 CYS 64 HB2 0.05 -0.14 -0.25 -0.04 2.97 2.59 2bdyA1 CYS 64 HB3 0.08 0.31 0.07 -0.04 2.97 3.39 2bdyA1 GLY 65 H 0.15 0.47 0.14 -0.55 8.43 8.65 2bdyA1 GLY 65 HA2 0.29 0.21 1.00 -0.51 4.01 5.01 2bdyA1 GLY 65 HA3 0.19 -0.03 0.42 -0.51 4.01 4.08 2bdyA1 ALA 66 H 0.19 0.37 0.39 -0.55 8.40 8.81 2bdyA1 ALA 66 HA 0.14 0.36 0.75 -0.75 4.34 4.83 2bdyA1 ALA 66 HB3 0.15 -0.03 -0.25 -0.04 1.41 1.24 2bdyA1 SER 67 H 0.16 0.50 0.41 -0.55 8.46 8.99 2bdyA1 SER 67 HA 0.22 0.38 0.98 -0.75 4.49 5.32 2bdyA1 SER 67 HB2 0.18 -0.03 0.05 -0.04 3.95 4.12 2bdyA1 SER 67 HB3 0.19 0.02 -0.10 -0.04 3.93 3.99 2bdyA1 LEU 68 H 0.26 0.47 0.34 -0.55 8.37 8.89 2bdyA1 LEU 68 HA 0.17 0.15 0.81 -0.75 4.35 4.73 2bdyA1 LEU 68 HB2 0.17 0.05 0.01 -0.04 1.64 1.83 2bdyA1 LEU 68 HB3 0.18 -0.04 0.16 -0.04 1.64 1.91 2bdyA1 LEU 68 HG 0.15 -0.04 -0.11 -0.04 1.64 1.60 2bdyA1 LEU 68 HD13 0.17 0.02 -0.05 -0.04 0.93 1.03 2bdyA1 LEU 68 HD23 0.12 -0.02 -0.24 -0.04 0.89 0.70 2bdyA1 ILE 69 H 0.18 0.58 0.43 -0.55 8.25 8.89 2bdyA1 ILE 69 HA 0.06 0.24 1.06 -0.75 4.18 4.78 2bdyA1 ILE 69 HB 0.05 -0.01 0.09 -0.04 1.89 1.98 2bdyA1 ILE 69 HG12 0.20 0.06 -0.18 -0.04 1.49 1.53 2bdyA1 ILE 69 HG13 0.18 -0.02 -0.16 -0.04 1.21 1.17 2bdyA1 ILE 69 HG23 0.08 0.01 -0.22 -0.04 0.93 0.75 2bdyA1 ILE 69 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.72 2bdyA1 SER 70 H 0.20 0.36 0.29 -0.55 8.46 8.77 2bdyA1 SER 70 HA 0.21 0.14 0.37 -0.75 4.49 4.45 2bdyA1 SER 70 HB2 0.20 0.02 0.23 -0.04 3.95 4.36 2bdyA1 SER 70 HB3 0.18 0.18 -0.10 -0.04 3.93 4.15 2bdyA1 ASP 71 H 0.22 0.19 0.17 -0.55 8.40 8.43 2bdyA1 ASP 71 HA 0.32 0.17 0.42 -0.75 4.63 4.80 2bdyA1 ASP 71 HB2 -0.12 0.08 0.21 -0.04 2.71 2.83 2bdyA1 ASP 71 HB3 -0.29 0.03 0.14 -0.04 2.70 2.53 2bdyA1 ARG 72 H 0.16 -0.05 -0.32 -0.55 8.46 7.71 2bdyA1 ARG 72 HA -0.07 0.26 0.90 -0.75 4.34 4.68 2bdyA1 ARG 72 HB2 -0.06 -0.03 -0.02 -0.04 1.90 1.75 2bdyA1 ARG 72 HB3 -0.40 0.04 0.08 -0.04 1.80 1.47 2bdyA1 ARG 72 HG2 -0.10 0.10 -0.25 -0.04 1.67 1.39 2bdyA1 ARG 72 HG3 -0.03 -0.12 -0.37 -0.04 1.67 1.11 2bdyA1 ARG 72 HD2 -0.08 0.04 -0.05 -0.04 3.22 3.08 2bdyA1 ARG 72 HD3 -0.05 0.04 -0.08 -0.04 3.22 3.10 2bdyA1 TRP 73 H 0.24 0.11 -0.05 -0.55 7.97 7.72 2bdyA1 TRP 73 HA 0.06 0.40 1.13 -0.75 4.62 5.45 2bdyA1 TRP 73 HB2 0.03 -0.11 0.01 -0.04 3.23 3.12 2bdyA1 TRP 73 HB3 0.02 0.05 -0.08 -0.04 3.23 3.18 2bdyA1 TRP 73 HD1 0.01 -0.12 -0.12 -0.04 7.22 6.95 2bdyA1 TRP 73 HE1 -0.03 0.07 -0.05 -0.04 10.20 10.14 2bdyA1 TRP 73 HE3 0.02 -0.01 -0.19 -0.04 7.59 7.37 2bdyA1 TRP 73 HZ2 -0.11 0.10 -0.04 -0.04 7.44 7.34 2bdyA1 TRP 73 HZ3 -0.06 -0.05 -0.25 -0.04 7.13 6.73 2bdyA1 TRP 73 HH2 -0.50 0.04 -0.13 -0.04 7.19 6.55 2bdyA1 VAL 74 H 0.30 0.62 0.37 -0.55 8.24 8.98 2bdyA1 VAL 74 HA 0.20 0.28 1.10 -0.75 4.13 4.95 2bdyA1 VAL 74 HB 0.15 -0.01 0.05 -0.04 2.12 2.26 2bdyA1 VAL 74 HG13 0.15 0.01 -0.23 -0.04 0.97 0.86 2bdyA1 VAL 74 HG23 0.12 -0.01 -0.28 -0.04 0.95 0.74 2bdyA1 LEU 75 H 0.18 0.65 0.40 -0.55 8.37 9.05 2bdyA1 LEU 75 HA 0.21 0.22 0.99 -0.75 4.35 5.02 2bdyA1 LEU 75 HB2 0.16 -0.06 -0.01 -0.04 1.64 1.69 2bdyA1 LEU 75 HB3 0.15 -0.02 0.12 -0.04 1.64 1.84 2bdyA1 LEU 75 HG 0.16 0.06 -0.09 -0.04 1.64 1.73 2bdyA1 LEU 75 HD13 0.22 0.03 0.01 -0.04 0.93 1.15 2bdyA1 LEU 75 HD23 0.13 -0.02 -0.10 -0.04 0.89 0.87 2bdyA1 THR 76 H 0.18 0.63 0.39 -0.55 8.28 8.92 2bdyA1 THR 76 HA 0.11 0.35 0.62 -0.75 4.39 4.71 2bdyA1 THR 76 HB 0.12 0.01 -0.21 -0.04 4.32 4.19 2bdyA1 THR 76 HG23 0.09 0.02 -0.27 -0.04 1.22 1.02 2bdyA1 ALA 77 H -0.00 0.21 0.21 -0.55 8.40 8.27 2bdyA1 ALA 77 HA -0.01 0.27 0.66 -0.75 4.34 4.51 2bdyA1 ALA 77 HB3 -0.16 0.01 0.11 -0.04 1.41 1.33 2bdyA1 ALA 78 H -0.18 0.10 -0.40 -0.55 8.40 7.38 2bdyA1 ALA 78 HA -0.15 0.11 0.31 -0.75 4.34 3.85 2bdyA1 ALA 78 HB3 -0.95 0.07 0.09 -0.04 1.41 0.58 2bdyA1 HIS 79 H -0.11 0.06 -0.25 -0.55 8.41 7.56 2bdyA1 HIS 79 HA 0.16 0.38 0.24 -0.75 4.63 4.65 2bdyA1 HIS 79 HB2 -0.12 0.05 0.05 -0.04 3.26 3.20 2bdyA1 HIS 79 HB3 0.09 -0.06 0.04 -0.04 3.20 3.23 2bdyA1 HIS 79 HD2 0.10 0.03 -0.31 -0.04 6.97 6.75 2bdyA1 HIS 79 HE1 0.09 0.18 0.20 -0.04 7.75 8.19 2bdyA1 CYS 80 H -0.30 0.18 -0.59 -0.55 8.50 7.25 2bdyA1 CYS 80 HA 0.08 0.12 0.54 -0.75 4.58 4.56 2bdyA1 CYS 80 HB2 -0.04 0.23 -0.03 -0.04 2.97 3.09 2bdyA1 CYS 80 HB3 0.02 -0.01 -0.15 -0.04 2.97 2.80 2bdyA1 LEU 81 H 0.07 0.40 -0.30 -0.55 8.37 7.99 2bdyA1 LEU 81 HA 0.39 0.13 0.72 -0.75 4.35 4.84 2bdyA1 LEU 81 HB2 0.09 0.06 -0.01 -0.04 1.64 1.74 2bdyA1 LEU 81 HB3 0.15 -0.01 -0.07 -0.04 1.64 1.67 2bdyA1 LEU 81 HG 0.07 -0.01 -0.30 -0.04 1.64 1.36 2bdyA1 LEU 81 HD13 0.10 -0.02 -0.21 -0.04 0.93 0.76 2bdyA1 LEU 81 HD23 0.08 0.03 -0.25 -0.04 0.89 0.72 2bdyA1 LEU 82 H 0.13 0.42 0.03 -0.55 8.37 8.41 2bdyA1 LEU 82 HA 0.00 0.25 0.74 -0.75 4.35 4.60 2bdyA1 LEU 82 HB2 0.05 0.03 -0.19 -0.04 1.64 1.49 2bdyA1 LEU 82 HB3 0.15 -0.04 0.03 -0.04 1.64 1.75 2bdyA1 LEU 82 HG -0.17 -0.05 -0.23 -0.04 1.64 1.15 2bdyA1 LEU 82 HD13 -0.23 0.05 0.04 -0.04 0.93 0.74 2bdyA1 LEU 82 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.92 2bdyA1 TYR 83 H 0.00 0.60 -0.02 -0.55 8.29 8.32 2bdyA1 TYR 83 HA -0.15 0.09 0.41 -0.75 4.56 4.16 2bdyA1 TYR 83 HB2 0.05 0.12 -0.05 -0.04 3.06 3.15 2bdyA1 TYR 83 HB3 -0.02 -0.03 0.13 -0.04 2.98 3.01 2bdyA1 TYR 83 HD2 -0.48 -0.01 0.06 -0.04 7.15 6.67 2bdyA1 TYR 83 HE2 -1.19 0.05 -0.02 -0.04 6.85 5.65 2bdyA1 PRO 84 HA -0.36 0.03 0.42 -0.51 4.44 4.02 2bdyA1 PRO 84 HB2 -0.95 0.06 0.00 -0.04 2.28 1.35 2bdyA1 PRO 84 HB3 -0.58 0.02 0.04 -0.04 2.02 1.47 2bdyA1 PRO 84 HG2 -2.76 0.02 0.01 -0.04 2.03 -0.74 2bdyA1 PRO 84 HG3 -0.88 0.07 0.03 -0.04 2.03 1.21 2bdyA1 PRO 84 HD2 -1.42 0.10 0.06 -0.04 3.68 2.37 2bdyA1 PRO 84 HD3 -0.79 0.12 -0.08 -0.04 3.65 2.86 2bdyA1 PRO 85 HA -0.13 0.08 0.47 -0.51 4.44 4.35 2bdyA1 PRO 85 HB2 -0.69 0.04 -0.08 -0.04 2.28 1.51 2bdyA1 PRO 85 HB3 -0.19 0.03 0.08 -0.04 2.02 1.90 2bdyA1 PRO 85 HG2 -0.95 0.13 0.01 -0.04 2.03 1.18 2bdyA1 PRO 85 HG3 -0.21 0.04 0.02 -0.04 2.03 1.83 2bdyA1 PRO 85 HD2 -1.86 0.04 -0.27 -0.04 3.68 1.55 2bdyA1 PRO 85 HD3 -0.59 0.08 0.00 -0.04 3.65 3.10 2bdyA1 TRP 86 H -0.10 0.40 -0.34 -0.55 7.97 7.38 2bdyA1 TRP 86 HA 0.01 0.17 0.81 -0.75 4.62 4.85 2bdyA1 TRP 86 HB2 0.22 0.06 0.04 -0.04 3.23 3.51 2bdyA1 TRP 86 HB3 0.09 0.00 0.14 -0.04 3.23 3.42 2bdyA1 TRP 86 HD1 0.08 0.21 -0.32 -0.04 7.22 7.14 2bdyA1 TRP 86 HE1 0.13 -0.01 -0.06 -0.04 10.20 10.22 2bdyA1 TRP 86 HE3 0.15 0.04 -0.02 -0.04 7.59 7.73 2bdyA1 TRP 86 HZ2 0.03 -0.02 -0.01 -0.04 7.44 7.40 2bdyA1 TRP 86 HZ3 -0.03 0.01 -0.01 -0.04 7.13 7.05 2bdyA1 TRP 86 HH2 -0.08 -0.03 0.00 -0.04 7.19 7.04 2bdyA1 ASP 87 H -0.01 0.49 -0.22 -0.55 8.40 8.11 2bdyA1 ASP 87 HA -0.08 0.02 0.26 -0.75 4.63 4.08 2bdyA1 ASP 87 HB2 0.01 0.15 -0.12 -0.04 2.71 2.72 2bdyA1 ASP 87 HB3 -0.04 -0.05 0.16 -0.04 2.70 2.72 2bdyA1 LYS 88 H -0.01 0.30 -0.31 -0.55 8.42 7.85 2bdyA1 LYS 88 HA -0.24 0.15 0.74 -0.75 4.32 4.20 2bdyA1 LYS 88 HB2 0.17 0.10 -0.13 -0.04 1.87 1.97 2bdyA1 LYS 88 HB3 0.14 -0.15 -0.02 -0.04 1.79 1.73 2bdyA1 LYS 88 HG2 -0.03 0.02 -0.62 -0.04 1.46 0.79 2bdyA1 LYS 88 HG3 -0.20 0.02 -0.14 -0.04 1.46 1.10 2bdyA1 LYS 88 HD2 0.29 0.01 -0.38 -0.04 1.69 1.57 2bdyA1 LYS 88 HD3 0.38 0.16 -0.55 -0.04 1.68 1.63 2bdyA1 LYS 88 HE2 0.36 -0.01 -0.08 -0.04 2.99 3.22 2bdyA1 LYS 88 HE3 0.44 -0.06 -0.08 -0.04 2.99 3.25 2bdyA1 ASN 89 H -0.41 0.20 -0.09 -0.55 8.53 7.69 2bdyA1 ASN 89 HA -0.09 0.20 0.58 -0.75 4.76 4.69 2bdyA1 ASN 89 HB2 -0.16 0.02 -0.28 -0.04 2.88 2.42 2bdyA1 ASN 89 HB3 -0.13 -0.02 0.04 -0.04 2.79 2.64 2bdyA1 ASN 89 HD21 -0.07 -0.02 -0.02 -0.04 7.03 6.87 2bdyA1 ASN 89 HD22 -0.12 -0.02 -0.04 -0.04 7.74 7.52 2bdyA1 PHE 90 H -0.02 0.51 0.16 -0.55 8.34 8.44 2bdyA1 PHE 90 HA 0.01 -0.00 0.60 -0.75 4.62 4.47 2bdyA1 PHE 90 HB2 0.03 0.01 0.10 -0.04 3.15 3.24 2bdyA1 PHE 90 HB3 0.02 0.05 -0.02 -0.04 3.06 3.07 2bdyA1 PHE 90 HD2 0.03 0.01 0.07 -0.04 7.28 7.35 2bdyA1 PHE 90 HE2 0.03 0.04 -0.01 -0.04 7.38 7.40 2bdyA1 PHE 90 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 2bdyA1 THR 91 H 0.15 0.09 0.22 -0.55 8.28 8.19 2bdyA1 THR 91 HA 0.06 0.25 0.86 -0.75 4.39 4.81 2bdyA1 THR 91 HB 0.03 -0.09 0.18 -0.04 4.32 4.39 2bdyA1 THR 91 HG23 0.02 0.05 -0.00 -0.04 1.22 1.25 2bdyA1 GLU 92 H 0.02 0.18 0.12 -0.55 8.60 8.38 2bdyA1 GLU 92 HA 0.02 0.07 0.21 -0.75 4.29 3.83 2bdyA1 GLU 92 HB2 -0.00 -0.05 0.10 -0.04 2.09 2.10 2bdyA1 GLU 92 HB3 -0.01 0.24 -0.09 -0.04 1.99 2.09 2bdyA1 GLU 92 HG2 -0.03 0.31 -0.41 -0.04 2.34 2.17 2bdyA1 GLU 92 HG3 -0.01 -0.07 -0.20 -0.04 2.34 2.02 2bdyA1 ASN 93 H 0.02 0.01 -0.23 -0.55 8.53 7.79 2bdyA1 ASN 93 HA 0.01 0.16 0.41 -0.75 4.76 4.58 2bdyA1 ASN 93 HB2 0.02 -0.06 0.06 -0.04 2.88 2.86 2bdyA1 ASN 93 HB3 0.02 0.03 0.02 -0.04 2.79 2.81 2bdyA1 ASN 93 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 2bdyA1 ASN 93 HD22 0.01 -0.00 0.02 -0.04 7.74 7.73 2bdyA1 ASP 94 H 0.06 0.31 -0.29 -0.55 8.40 7.94 2bdyA1 ASP 94 HA 0.05 0.04 0.49 -0.75 4.63 4.45 2bdyA1 ASP 94 HB2 0.19 0.16 0.10 -0.04 2.71 3.12 2bdyA1 ASP 94 HB3 0.22 -0.02 0.15 -0.04 2.70 3.01 2bdyA1 LEU 95 H -0.01 0.35 -0.33 -0.55 8.37 7.83 2bdyA1 LEU 95 HA -0.05 0.08 0.96 -0.75 4.35 4.58 2bdyA1 LEU 95 HB2 -0.12 0.14 0.06 -0.04 1.64 1.67 2bdyA1 LEU 95 HB3 -0.26 -0.05 -0.36 -0.04 1.64 0.93 2bdyA1 LEU 95 HG -0.03 0.05 -0.15 -0.04 1.64 1.46 2bdyA1 LEU 95 HD13 -0.06 0.00 -0.25 -0.04 0.93 0.58 2bdyA1 LEU 95 HD23 -0.14 -0.02 -0.21 -0.04 0.89 0.48 2bdyA1 LEU 96 H 0.04 0.72 0.37 -0.55 8.37 8.95 2bdyA1 LEU 96 HA 0.03 0.16 0.93 -0.75 4.35 4.72 2bdyA1 LEU 96 HB2 0.17 -0.02 -0.03 -0.04 1.64 1.72 2bdyA1 LEU 96 HB3 0.05 0.05 0.01 -0.04 1.64 1.71 2bdyA1 LEU 96 HG 0.06 -0.05 -0.36 -0.04 1.64 1.25 2bdyA1 LEU 96 HD13 0.10 -0.01 -0.13 -0.04 0.93 0.85 2bdyA1 LEU 96 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 2bdyA1 VAL 97 H 0.03 0.60 0.30 -0.55 8.24 8.63 2bdyA1 VAL 97 HA 0.06 0.33 1.04 -0.75 4.13 4.81 2bdyA1 VAL 97 HB 0.08 0.00 -0.07 -0.04 2.12 2.09 2bdyA1 VAL 97 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.75 2bdyA1 VAL 97 HG23 0.05 0.00 -0.10 -0.04 0.95 0.86 2bdyA1 ARG 98 H 0.03 0.68 0.30 -0.55 8.46 8.92 2bdyA1 ARG 98 HA -0.01 0.24 1.03 -0.75 4.34 4.84 2bdyA1 ARG 98 HB2 -0.16 -0.02 0.12 -0.04 1.90 1.81 2bdyA1 ARG 98 HB3 -0.14 -0.02 -0.06 -0.04 1.80 1.54 2bdyA1 ARG 98 HG2 -0.14 -0.01 -0.16 -0.04 1.67 1.32 2bdyA1 ARG 98 HG3 -0.08 -0.01 -0.34 -0.04 1.67 1.19 2bdyA1 ARG 98 HD2 -0.93 0.01 -0.16 -0.04 3.22 2.09 2bdyA1 ARG 98 HD3 -0.52 0.03 -0.13 -0.04 3.22 2.56 2bdyA1 ILE 99 H 0.02 0.64 0.37 -0.55 8.25 8.74 2bdyA1 ILE 99 HA 0.11 0.22 0.68 -0.75 4.18 4.44 2bdyA1 ILE 99 HB 0.08 -0.01 0.08 -0.04 1.89 2.00 2bdyA1 ILE 99 HG12 0.10 0.02 -0.32 -0.04 1.49 1.25 2bdyA1 ILE 99 HG13 0.07 -0.01 -0.34 -0.04 1.21 0.89 2bdyA1 ILE 99 HG23 0.12 0.03 -0.05 -0.04 0.93 0.99 2bdyA1 ILE 99 HD13 0.09 -0.01 -0.16 -0.04 0.88 0.77 2bdyA1 GLY 100 H 0.12 0.39 0.25 -0.55 8.43 8.64 2bdyA1 GLY 100 HA2 0.11 0.37 0.34 -0.51 4.01 4.32 2bdyA1 GLY 100 HA3 0.08 0.10 0.46 -0.51 4.01 4.14 2bdyA1 LYS 101 H 0.16 0.11 -0.14 -0.55 8.42 7.99 2bdyA1 LYS 101 HA 0.03 0.03 0.43 -0.75 4.32 4.07 2bdyA1 LYS 101 HB2 0.13 0.02 -0.12 -0.04 1.87 1.85 2bdyA1 LYS 101 HB3 -0.05 0.14 -0.15 -0.04 1.79 1.70 2bdyA1 LYS 101 HG2 -0.12 -0.07 -0.14 -0.04 1.46 1.08 2bdyA1 LYS 101 HG3 -0.07 -0.06 -0.39 -0.04 1.46 0.90 2bdyA1 LYS 101 HD2 -0.27 -0.07 -0.12 -0.04 1.69 1.19 2bdyA1 LYS 101 HD3 -0.43 0.00 -0.11 -0.04 1.68 1.10 2bdyA1 LYS 101 HE2 -0.44 0.07 -0.09 -0.04 2.99 2.49 2bdyA1 LYS 101 HE3 -0.55 0.11 -0.06 -0.04 2.99 2.46 2bdyA1 HIS 102 H 0.16 0.06 0.13 -0.55 8.41 8.22 2bdyA1 HIS 102 HA 0.24 0.15 0.75 -0.75 4.63 5.02 2bdyA1 HIS 102 HB2 0.04 0.05 -0.11 -0.04 3.26 3.20 2bdyA1 HIS 102 HB3 0.01 -0.07 0.12 -0.04 3.20 3.22 2bdyA1 HIS 102 HD2 0.01 0.02 -0.09 -0.04 6.97 6.86 2bdyA1 HIS 102 HE1 0.02 -0.00 -0.07 -0.04 7.75 7.65 2bdyA1 SER 103 H 0.14 0.05 0.15 -0.55 8.46 8.25 2bdyA1 SER 103 HA 0.03 0.23 0.82 -0.75 4.49 4.81 2bdyA1 SER 103 HB2 0.05 0.00 0.13 -0.04 3.95 4.09 2bdyA1 SER 103 HB3 -0.02 0.01 0.09 -0.04 3.93 3.97 2bdyA1 ARG 104 H 0.03 0.56 0.17 -0.55 8.46 8.67 2bdyA1 ARG 104 HA -0.80 0.06 0.33 -0.75 4.34 3.17 2bdyA1 ARG 104 HB2 0.21 0.01 -0.09 -0.04 1.90 1.99 2bdyA1 ARG 104 HB3 0.01 -0.01 0.14 -0.04 1.80 1.89 2bdyA1 ARG 104 HG2 -0.07 -0.06 -0.20 -0.04 1.67 1.30 2bdyA1 ARG 104 HG3 -0.17 -0.06 -0.01 -0.04 1.67 1.39 2bdyA1 ARG 104 HD2 0.09 -0.02 0.01 -0.04 3.22 3.26 2bdyA1 ARG 104 HD3 0.19 0.08 0.04 -0.04 3.22 3.49 2bdyA1 THR 105 H -0.06 0.04 0.03 -0.55 8.28 7.74 2bdyA1 THR 105 HA -0.08 0.22 0.48 -0.75 4.39 4.25 2bdyA1 THR 105 HB -0.01 0.00 -0.01 -0.04 4.32 4.27 2bdyA1 THR 105 HG23 -0.00 0.02 -0.05 -0.04 1.22 1.15 2bdyA1 ARG 106 H -0.06 -0.03 -0.13 -0.55 8.46 7.69 2bdyA1 ARG 106 HA -0.01 0.09 0.34 -0.75 4.34 4.00 2bdyA1 ARG 106 HB2 -0.02 -0.01 0.03 -0.04 1.90 1.86 2bdyA1 ARG 106 HB3 -0.04 -0.07 -0.02 -0.04 1.80 1.63 2bdyA1 ARG 106 HG2 -0.07 -0.09 -0.33 -0.04 1.67 1.13 2bdyA1 ARG 106 HG3 -0.03 0.12 -0.21 -0.04 1.67 1.52 2bdyA1 ARG 106 HD2 0.00 -0.04 0.03 -0.04 3.22 3.18 2bdyA1 ARG 106 HD3 -0.02 -0.05 -0.00 -0.04 3.22 3.11 2bdyA1 TYR 107 H 0.08 0.13 0.14 -0.55 8.29 8.08 2bdyA1 TYR 107 HA -0.14 0.14 0.69 -0.75 4.56 4.50 2bdyA1 TYR 107 HB2 -0.10 0.09 0.08 -0.04 3.06 3.09 2bdyA1 TYR 107 HB3 -0.07 -0.04 0.15 -0.04 2.98 2.99 2bdyA1 TYR 107 HD2 -0.10 0.02 -0.07 -0.04 7.15 6.96 2bdyA1 TYR 107 HE2 -0.06 -0.00 -0.10 -0.04 6.85 6.64 2bdyA1 GLU 108 H -0.51 0.23 -0.03 -0.55 8.60 7.74 2bdyA1 GLU 108 HA -0.25 0.11 0.44 -0.75 4.29 3.84 2bdyA1 GLU 108 HB2 -0.24 -0.00 0.14 -0.04 2.09 1.94 2bdyA1 GLU 108 HB3 -0.22 0.03 0.05 -0.04 1.99 1.82 2bdyA1 GLU 108 HG2 -0.11 0.01 -0.10 -0.04 2.34 2.10 2bdyA1 GLU 108 HG3 -0.14 0.18 -0.28 -0.04 2.34 2.05 2bdyA1 ARG 109 H -0.30 0.31 0.18 -0.55 8.46 8.10 2bdyA1 ARG 109 HA -0.38 0.01 0.34 -0.75 4.34 3.56 2bdyA1 ARG 109 HB2 -0.01 0.06 0.09 -0.04 1.90 2.00 2bdyA1 ARG 109 HB3 -0.07 0.00 0.11 -0.04 1.80 1.81 2bdyA1 ARG 109 HG2 -0.00 0.02 -0.13 -0.04 1.67 1.52 2bdyA1 ARG 109 HG3 0.09 -0.02 0.04 -0.04 1.67 1.74 2bdyA1 ARG 109 HD2 0.05 -0.00 -0.01 -0.04 3.22 3.21 2bdyA1 ARG 109 HD3 0.12 0.01 0.00 -0.04 3.22 3.31 2bdyA1 ASN 110 H -0.09 0.15 0.19 -0.55 8.53 8.24 2bdyA1 ASN 110 HA -0.03 0.02 0.32 -0.75 4.76 4.32 2bdyA1 ASN 110 HB2 -0.06 0.23 0.12 -0.04 2.88 3.13 2bdyA1 ASN 110 HB3 -0.02 -0.01 0.19 -0.04 2.79 2.90 2bdyA1 ASN 110 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 2bdyA1 ASN 110 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 2bdyA1 ILE 111 H -0.18 0.26 -0.23 -0.55 8.25 7.55 2bdyA1 ILE 111 HA -0.11 0.12 0.91 -0.75 4.18 4.34 2bdyA1 ILE 111 HB -0.26 -0.03 -0.01 -0.04 1.89 1.55 2bdyA1 ILE 111 HG12 -0.51 -0.03 -0.11 -0.04 1.49 0.80 2bdyA1 ILE 111 HG13 -0.21 0.02 -0.58 -0.04 1.21 0.40 2bdyA1 ILE 111 HG23 -0.57 -0.00 -0.12 -0.04 0.93 0.19 2bdyA1 ILE 111 HD13 -0.27 -0.03 -0.10 -0.04 0.88 0.43 2bdyA1 GLU 112 H -0.22 0.35 0.19 -0.55 8.60 8.38 2bdyA1 GLU 112 HA -0.03 0.31 0.73 -0.75 4.29 4.54 2bdyA1 GLU 112 HB2 -0.07 0.05 -0.05 -0.04 2.09 1.97 2bdyA1 GLU 112 HB3 -0.14 -0.07 -0.08 -0.04 1.99 1.66 2bdyA1 GLU 112 HG2 -0.42 0.01 0.04 -0.04 2.34 1.92 2bdyA1 GLU 112 HG3 -0.14 -0.00 -0.29 -0.04 2.34 1.86 2bdyA1 LYS 113 H 0.02 0.63 0.37 -0.55 8.42 8.88 2bdyA1 LYS 113 HA 0.04 0.09 0.74 -0.75 4.32 4.43 2bdyA1 LYS 113 HB2 0.06 -0.02 0.06 -0.04 1.87 1.93 2bdyA1 LYS 113 HB3 0.04 -0.00 0.03 -0.04 1.79 1.82 2bdyA1 LYS 113 HG2 0.05 0.10 -0.38 -0.04 1.46 1.19 2bdyA1 LYS 113 HG3 0.06 -0.00 -0.06 -0.04 1.46 1.42 2bdyA1 LYS 113 HD2 0.04 -0.06 0.00 -0.04 1.69 1.63 2bdyA1 LYS 113 HD3 0.03 0.17 0.07 -0.04 1.68 1.91 2bdyA1 LYS 113 HE2 0.04 0.11 -0.28 -0.04 2.99 2.81 2bdyA1 LYS 113 HE3 0.04 -0.04 -0.09 -0.04 2.99 2.86 2bdyA1 ILE 114 H 0.04 0.20 0.13 -0.55 8.25 8.07 2bdyA1 ILE 114 HA 0.01 0.30 1.03 -0.75 4.18 4.76 2bdyA1 ILE 114 HB 0.02 -0.04 0.10 -0.04 1.89 1.94 2bdyA1 ILE 114 HG12 -0.01 0.04 -0.20 -0.04 1.49 1.28 2bdyA1 ILE 114 HG13 0.11 -0.06 -0.23 -0.04 1.21 0.99 2bdyA1 ILE 114 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 2bdyA1 ILE 114 HD13 -0.00 0.00 -0.10 -0.04 0.88 0.74 2bdyA1 SER 115 H 0.02 0.76 0.37 -0.55 8.46 9.06 2bdyA1 SER 115 HA 0.01 0.15 0.99 -0.75 4.49 4.89 2bdyA1 SER 115 HB2 0.03 -0.02 0.03 -0.04 3.95 3.94 2bdyA1 SER 115 HB3 0.00 0.02 0.09 -0.04 3.93 4.01 2bdyA1 MET 116 H -0.00 0.10 0.22 -0.55 8.47 8.23 2bdyA1 MET 116 HA 0.01 0.24 0.86 -0.75 4.52 4.87 2bdyA1 MET 116 HB2 -0.01 -0.08 0.07 -0.04 2.15 2.08 2bdyA1 MET 116 HB3 -0.01 0.10 0.08 -0.04 2.03 2.16 2bdyA1 MET 116 HG2 0.00 0.09 -0.03 -0.04 2.63 2.65 2bdyA1 MET 116 HG3 0.00 -0.04 -0.03 -0.04 2.56 2.45 2bdyA1 MET 116 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.03 2bdyA1 LEU 117 H -0.00 0.34 0.18 -0.55 8.37 8.33 2bdyA1 LEU 117 HA -0.03 0.12 0.69 -0.75 4.35 4.37 2bdyA1 LEU 117 HB2 -0.00 0.03 0.06 -0.04 1.64 1.69 2bdyA1 LEU 117 HB3 -0.01 -0.03 -0.15 -0.04 1.64 1.41 2bdyA1 LEU 117 HG 0.01 0.13 -0.09 -0.04 1.64 1.64 2bdyA1 LEU 117 HD13 0.02 -0.00 -0.17 -0.04 0.93 0.73 2bdyA1 LEU 117 HD23 0.02 -0.01 -0.32 -0.04 0.89 0.54 2bdyA1 GLU 118 H -0.08 0.58 0.24 -0.55 8.60 8.79 2bdyA1 GLU 118 HA -0.04 0.07 0.70 -0.75 4.29 4.27 2bdyA1 GLU 118 HB2 -0.08 0.00 -0.20 -0.04 2.09 1.77 2bdyA1 GLU 118 HB3 -0.11 0.05 -0.10 -0.04 1.99 1.78 2bdyA1 GLU 118 HG2 -0.03 -0.03 -0.24 -0.04 2.34 2.00 2bdyA1 GLU 118 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.23 2bdyA1 LYS 119 H -0.06 0.38 0.17 -0.55 8.42 8.36 2bdyA1 LYS 119 HA -0.10 0.07 0.72 -0.75 4.32 4.26 2bdyA1 LYS 119 HB2 -0.06 0.07 -0.33 -0.04 1.87 1.52 2bdyA1 LYS 119 HB3 -0.02 -0.05 -0.07 -0.04 1.79 1.61 2bdyA1 LYS 119 HG2 -0.42 -0.01 -0.08 -0.04 1.46 0.90 2bdyA1 LYS 119 HG3 -0.73 0.14 -0.14 -0.04 1.46 0.69 2bdyA1 LYS 119 HD2 -0.14 -0.06 0.16 -0.04 1.69 1.61 2bdyA1 LYS 119 HD3 -0.08 0.02 0.05 -0.04 1.68 1.63 2bdyA1 LYS 119 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.90 2bdyA1 LYS 119 HE3 -0.22 0.04 0.03 -0.04 2.99 2.80 2bdyA1 ILE 120 H -0.14 0.17 0.16 -0.55 8.25 7.89 2bdyA1 ILE 120 HA 0.10 0.25 0.93 -0.75 4.18 4.69 2bdyA1 ILE 120 HB -0.01 -0.04 0.10 -0.04 1.89 1.90 2bdyA1 ILE 120 HG12 0.07 0.06 -0.13 -0.04 1.49 1.45 2bdyA1 ILE 120 HG13 0.02 -0.11 -0.25 -0.04 1.21 0.83 2bdyA1 ILE 120 HG23 0.10 0.01 -0.26 -0.04 0.93 0.74 2bdyA1 ILE 120 HD13 0.06 0.00 -0.27 -0.04 0.88 0.63 2bdyA1 TYR 121 H 0.39 0.82 0.29 -0.55 8.29 9.25 2bdyA1 TYR 121 HA 0.23 0.16 0.91 -0.75 4.56 5.11 2bdyA1 TYR 121 HB2 0.29 -0.12 0.12 -0.04 3.06 3.31 2bdyA1 TYR 121 HB3 0.32 0.04 -0.02 -0.04 2.98 3.29 2bdyA1 TYR 121 HD2 0.26 0.02 -0.14 -0.04 7.15 7.25 2bdyA1 TYR 121 HE2 0.13 -0.01 -0.10 -0.04 6.85 6.83 2bdyA1 ILE 122 H 0.28 0.21 0.11 -0.55 8.25 8.30 2bdyA1 ILE 122 HA 0.19 0.12 0.97 -0.75 4.18 4.70 2bdyA1 ILE 122 HB 0.17 0.01 0.05 -0.04 1.89 2.09 2bdyA1 ILE 122 HG12 0.11 0.01 -0.11 -0.04 1.49 1.46 2bdyA1 ILE 122 HG13 0.14 -0.07 -0.20 -0.04 1.21 1.05 2bdyA1 ILE 122 HG23 0.10 0.04 0.06 -0.04 0.93 1.09 2bdyA1 ILE 122 HD13 0.10 0.02 -0.09 -0.04 0.88 0.87 2bdyA1 HIS 123 H -0.20 0.44 0.32 -0.55 8.41 8.44 2bdyA1 HIS 123 HA -1.18 0.07 0.44 -0.75 4.63 3.21 2bdyA1 HIS 123 HB2 -1.02 0.08 0.20 -0.04 3.26 2.49 2bdyA1 HIS 123 HB3 -0.34 0.01 0.23 -0.04 3.20 3.06 2bdyA1 HIS 123 HD2 -0.80 0.02 0.01 -0.04 6.97 6.15 2bdyA1 HIS 123 HE1 -0.14 0.04 -0.02 -0.04 7.75 7.59 2bdyA1 PRO 124 HA 0.12 0.14 0.41 -0.51 4.44 4.59 2bdyA1 PRO 124 HB2 0.06 0.02 0.03 -0.04 2.28 2.35 2bdyA1 PRO 124 HB3 0.10 0.06 0.14 -0.04 2.02 2.28 2bdyA1 PRO 124 HG2 -0.10 -0.02 0.07 -0.04 2.03 1.94 2bdyA1 PRO 124 HG3 0.06 0.06 0.09 -0.04 2.03 2.20 2bdyA1 PRO 124 HD2 -1.47 0.01 0.23 -0.04 3.68 2.40 2bdyA1 PRO 124 HD3 0.04 0.22 0.24 -0.04 3.65 4.11 2bdyA1 ARG 125 H 0.58 0.05 -0.27 -0.55 8.46 8.26 2bdyA1 ARG 125 HA 0.04 0.27 0.84 -0.75 4.34 4.74 2bdyA1 ARG 125 HB2 0.00 -0.04 0.02 -0.04 1.90 1.85 2bdyA1 ARG 125 HB3 -0.02 -0.01 0.11 -0.04 1.80 1.84 2bdyA1 ARG 125 HG2 0.05 0.11 -0.18 -0.04 1.67 1.60 2bdyA1 ARG 125 HG3 0.14 -0.06 -0.13 -0.04 1.67 1.58 2bdyA1 ARG 125 HD2 0.05 0.02 -0.04 -0.04 3.22 3.21 2bdyA1 ARG 125 HD3 0.08 -0.02 -0.02 -0.04 3.22 3.21 2bdyA1 TYR 126 H 0.22 0.41 -0.29 -0.55 8.29 8.08 2bdyA1 TYR 126 HA -0.10 0.23 0.60 -0.75 4.56 4.53 2bdyA1 TYR 126 HB2 0.00 0.05 0.25 -0.04 3.06 3.32 2bdyA1 TYR 126 HB3 0.11 0.13 0.16 -0.04 2.98 3.34 2bdyA1 TYR 126 HD2 0.15 0.11 -0.21 -0.04 7.15 7.16 2bdyA1 TYR 126 HE2 0.15 0.10 -0.13 -0.04 6.85 6.93 2bdyA1 ASN 127 H -0.07 0.69 0.16 -0.55 8.53 8.77 2bdyA1 ASN 127 HA -0.45 0.17 0.66 -0.75 4.76 4.38 2bdyA1 ASN 127 HB2 -0.17 0.21 0.12 -0.04 2.88 3.00 2bdyA1 ASN 127 HB3 -0.18 -0.31 0.30 -0.04 2.79 2.56 2bdyA1 ASN 127 HD21 -0.19 0.07 0.03 -0.04 7.03 6.89 2bdyA1 ASN 127 HD22 -0.15 0.05 0.05 -0.04 7.74 7.64 2bdyA1 TRP 128 H -0.85 0.46 -0.04 -0.55 7.97 6.99 2bdyA1 TRP 128 HA -0.33 0.07 0.45 -0.75 4.62 4.06 2bdyA1 TRP 128 HB2 -0.20 0.01 0.06 -0.04 3.23 3.06 2bdyA1 TRP 128 HB3 -0.75 0.07 -0.00 -0.04 3.23 2.51 2bdyA1 TRP 128 HD1 -0.41 0.09 -0.02 -0.04 7.22 6.84 2bdyA1 TRP 128 HE1 -0.08 0.04 0.00 -0.04 10.20 10.13 2bdyA1 TRP 128 HE3 -0.35 0.01 -0.36 -0.04 7.59 6.85 2bdyA1 TRP 128 HZ2 -0.08 0.02 -0.01 -0.04 7.44 7.32 2bdyA1 TRP 128 HZ3 -0.20 0.02 -0.07 -0.04 7.13 6.83 2bdyA1 TRP 128 HH2 -0.11 0.01 -0.03 -0.04 7.19 7.02 2bdyA1 ARG 129 H -0.97 0.03 -0.23 -0.55 8.46 6.75 2bdyA1 ARG 129 HA -0.41 0.15 0.42 -0.75 4.34 3.74 2bdyA1 ARG 129 HB2 -0.62 -0.06 0.04 -0.04 1.90 1.22 2bdyA1 ARG 129 HB3 -0.45 0.05 0.01 -0.04 1.80 1.36 2bdyA1 ARG 129 HG2 -1.30 0.05 0.00 -0.04 1.67 0.38 2bdyA1 ARG 129 HG3 -2.25 -0.05 0.02 -0.04 1.67 -0.65 2bdyA1 ARG 129 HD2 -0.59 -0.00 0.01 -0.04 3.22 2.59 2bdyA1 ARG 129 HD3 -0.43 0.01 -0.00 -0.04 3.22 2.76 2bdyA1 GLU 130 H -0.31 -0.02 -0.33 -0.55 8.60 7.39 2bdyA1 GLU 130 HA -0.18 0.31 1.00 -0.75 4.29 4.66 2bdyA1 GLU 130 HB2 -0.20 0.01 -0.09 -0.04 2.09 1.76 2bdyA1 GLU 130 HB3 -0.20 -0.14 0.14 -0.04 1.99 1.76 2bdyA1 GLU 130 HG2 -0.17 0.03 -0.28 -0.04 2.34 1.88 2bdyA1 GLU 130 HG3 -0.14 0.04 -0.01 -0.04 2.34 2.19 2bdyA1 ASN 131 H -0.21 0.03 0.19 -0.55 8.53 7.99 2bdyA1 ASN 131 HA -0.38 0.28 0.79 -0.75 4.76 4.70 2bdyA1 ASN 131 HB2 -0.27 0.12 0.12 -0.04 2.88 2.80 2bdyA1 ASN 131 HB3 -0.22 -0.02 -0.08 -0.04 2.79 2.44 2bdyA1 ASN 131 HD21 -0.06 -0.12 -0.06 -0.04 7.03 6.74 2bdyA1 ASN 131 HD22 -0.08 0.64 0.04 -0.04 7.74 8.30 2bdyA1 LEU 132 H -0.17 0.39 0.09 -0.55 8.37 8.13 2bdyA1 LEU 132 HA 0.06 0.06 0.09 -0.75 4.35 3.81 2bdyA1 LEU 132 HB2 -0.16 0.18 0.09 -0.04 1.64 1.71 2bdyA1 LEU 132 HB3 0.16 -0.10 0.11 -0.04 1.64 1.77 2bdyA1 LEU 132 HG -0.33 0.00 -0.36 -0.04 1.64 0.91 2bdyA1 LEU 132 HD13 -0.34 0.00 -0.11 -0.04 0.93 0.44 2bdyA1 LEU 132 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.78 2bdyA1 ASP 133 H -0.08 -0.01 -0.22 -0.55 8.40 7.54 2bdyA1 ASP 133 HA 0.05 0.05 0.39 -0.75 4.63 4.36 2bdyA1 ASP 133 HB2 -0.06 0.03 0.08 -0.04 2.71 2.71 2bdyA1 ASP 133 HB3 -0.08 0.03 0.09 -0.04 2.70 2.70 2bdyA1 ARG 134 H 0.01 0.12 0.16 -0.55 8.46 8.19 2bdyA1 ARG 134 HA -0.11 0.04 0.31 -0.75 4.34 3.83 2bdyA1 ARG 134 HB2 -0.28 0.14 -0.07 -0.04 1.90 1.66 2bdyA1 ARG 134 HB3 -0.78 -0.02 0.07 -0.04 1.80 1.03 2bdyA1 ARG 134 HG2 -0.24 0.00 -0.03 -0.04 1.67 1.36 2bdyA1 ARG 134 HG3 -0.17 -0.10 -0.33 -0.04 1.67 1.04 2bdyA1 ARG 134 HD2 -0.40 0.04 -0.22 -0.04 3.22 2.59 2bdyA1 ARG 134 HD3 -0.65 -0.02 -0.07 -0.04 3.22 2.44 2bdyA1 ASP 135 H 0.09 0.16 -0.01 -0.55 8.40 8.09 2bdyA1 ASP 135 HA -0.06 0.05 0.49 -0.75 4.63 4.35 2bdyA1 ASP 135 HB2 0.23 0.43 0.14 -0.04 2.71 3.47 2bdyA1 ASP 135 HB3 0.16 -0.04 0.26 -0.04 2.70 3.05 2bdyA1 ILE 136 H -0.18 0.51 0.37 -0.55 8.25 8.40 2bdyA1 ILE 136 HA 0.05 0.33 0.97 -0.75 4.18 4.77 2bdyA1 ILE 136 HB 0.05 -0.03 -0.40 -0.04 1.89 1.47 2bdyA1 ILE 136 HG12 0.40 0.01 -0.12 -0.04 1.49 1.73 2bdyA1 ILE 136 HG13 0.19 0.13 0.10 -0.04 1.21 1.60 2bdyA1 ILE 136 HG23 -0.21 0.02 -0.11 -0.04 0.93 0.59 2bdyA1 ILE 136 HD13 0.26 -0.01 -0.12 -0.04 0.88 0.97 2bdyA1 ALA 137 H 0.17 0.66 0.28 -0.55 8.40 8.95 2bdyA1 ALA 137 HA 0.40 0.16 0.75 -0.75 4.34 4.89 2bdyA1 ALA 137 HB3 0.12 0.01 -0.17 -0.04 1.41 1.33 2bdyA1 LEU 138 H 0.56 0.64 0.34 -0.55 8.37 9.37 2bdyA1 LEU 138 HA 0.33 0.30 1.05 -0.75 4.35 5.28 2bdyA1 LEU 138 HB2 0.28 -0.02 0.08 -0.04 1.64 1.94 2bdyA1 LEU 138 HB3 0.55 0.02 -0.04 -0.04 1.64 2.13 2bdyA1 LEU 138 HG 0.20 -0.07 -0.22 -0.04 1.64 1.50 2bdyA1 LEU 138 HD13 -0.76 -0.01 -0.05 -0.04 0.93 0.07 2bdyA1 LEU 138 HD23 0.11 0.03 -0.09 -0.04 0.89 0.90 2bdyA1 MET 139 H 0.36 0.63 0.32 -0.55 8.47 9.22 2bdyA1 MET 139 HA 0.21 0.23 0.93 -0.75 4.52 5.14 2bdyA1 MET 139 HB2 0.14 -0.03 0.05 -0.04 2.15 2.26 2bdyA1 MET 139 HB3 0.07 0.02 -0.10 -0.04 2.03 1.98 2bdyA1 MET 139 HG2 0.11 0.00 -0.12 -0.04 2.63 2.58 2bdyA1 MET 139 HG3 0.17 -0.05 -0.52 -0.04 2.56 2.12 2bdyA1 MET 139 HE3 0.12 0.01 -0.30 -0.04 2.10 1.89 2bdyA1 LYS 140 H 0.01 0.58 0.26 -0.55 8.42 8.72 2bdyA1 LYS 140 HA -0.91 0.29 1.07 -0.75 4.32 4.03 2bdyA1 LYS 140 HB2 -1.30 -0.02 0.08 -0.04 1.87 0.58 2bdyA1 LYS 140 HB3 -0.30 -0.12 0.14 -0.04 1.79 1.47 2bdyA1 LYS 140 HG2 -0.48 0.22 -0.08 -0.04 1.46 1.08 2bdyA1 LYS 140 HG3 -1.39 0.01 0.08 -0.04 1.46 0.13 2bdyA1 LYS 140 HD2 -0.38 -0.00 -0.03 -0.04 1.69 1.24 2bdyA1 LYS 140 HD3 -0.17 -0.05 -0.05 -0.04 1.68 1.38 2bdyA1 LYS 140 HE2 -0.20 0.08 -0.02 -0.04 2.99 2.80 2bdyA1 LYS 140 HE3 -0.19 -0.04 -0.03 -0.04 2.99 2.70 2bdyA1 LEU 141 H -0.35 0.69 0.29 -0.55 8.37 8.45 2bdyA1 LEU 141 HA -0.09 0.10 0.68 -0.75 4.35 4.29 2bdyA1 LEU 141 HB2 -0.10 0.04 0.02 -0.04 1.64 1.56 2bdyA1 LEU 141 HB3 -0.05 -0.01 0.11 -0.04 1.64 1.65 2bdyA1 LEU 141 HG -0.07 0.05 -0.28 -0.04 1.64 1.30 2bdyA1 LEU 141 HD13 0.03 0.02 -0.11 -0.04 0.93 0.83 2bdyA1 LEU 141 HD23 0.00 -0.03 -0.28 -0.04 0.89 0.54 2bdyA1 LYS 142 H -0.05 0.51 0.21 -0.55 8.42 8.54 2bdyA1 LYS 142 HA -0.06 0.06 0.47 -0.75 4.32 4.03 2bdyA1 LYS 142 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 2bdyA1 LYS 142 HB3 -0.03 0.01 -0.09 -0.04 1.79 1.64 2bdyA1 LYS 142 HG2 -0.03 0.00 -0.03 -0.04 1.46 1.36 2bdyA1 LYS 142 HG3 -0.03 0.01 -0.43 -0.04 1.46 0.97 2bdyA1 LYS 142 HD2 -0.02 -0.06 -0.10 -0.04 1.69 1.47 2bdyA1 LYS 142 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.55 2bdyA1 LYS 142 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2bdyA1 LYS 142 HE3 -0.02 0.23 -0.13 -0.04 2.99 3.03 2bdyA1 LYS 143 H -0.04 0.11 0.00 -0.55 8.42 7.94 2bdyA1 LYS 143 HA -0.04 0.20 0.80 -0.75 4.32 4.53 2bdyA1 LYS 143 HB2 -0.02 -0.08 0.04 -0.04 1.87 1.78 2bdyA1 LYS 143 HB3 -0.02 0.14 0.02 -0.04 1.79 1.89 2bdyA1 LYS 143 HG2 -0.02 0.04 0.01 -0.04 1.46 1.45 2bdyA1 LYS 143 HG3 -0.02 -0.08 -0.24 -0.04 1.46 1.08 2bdyA1 LYS 143 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.60 2bdyA1 LYS 143 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 2bdyA1 LYS 143 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2bdyA1 LYS 143 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2bdyA1 PRO 144 HA -0.03 0.28 0.57 -0.51 4.44 4.75 2bdyA1 PRO 144 HB2 -0.08 0.05 -0.07 -0.04 2.28 2.14 2bdyA1 PRO 144 HB3 -0.05 -0.06 0.01 -0.04 2.02 1.89 2bdyA1 PRO 144 HG2 -0.04 0.01 0.05 -0.04 2.03 2.01 2bdyA1 PRO 144 HG3 -0.04 0.02 0.04 -0.04 2.03 2.01 2bdyA1 PRO 144 HD2 -0.03 0.07 0.22 -0.04 3.68 3.90 2bdyA1 PRO 144 HD3 -0.04 0.16 0.07 -0.04 3.65 3.79 2bdyA1 VAL 145 H 0.02 0.55 0.34 -0.55 8.24 8.60 2bdyA1 VAL 145 HA 0.02 0.10 0.75 -0.75 4.13 4.25 2bdyA1 VAL 145 HB 0.07 0.02 0.01 -0.04 2.12 2.18 2bdyA1 VAL 145 HG13 0.22 0.01 -0.10 -0.04 0.97 1.06 2bdyA1 VAL 145 HG23 0.10 0.03 -0.09 -0.04 0.95 0.95 2bdyA1 ALA 146 H 0.03 0.13 0.09 -0.55 8.40 8.10 2bdyA1 ALA 146 HA -0.11 0.04 0.61 -0.75 4.34 4.12 2bdyA1 ALA 146 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 2bdyA1 PHE 147 H -0.17 0.07 0.17 -0.55 8.34 7.86 2bdyA1 PHE 147 HA 0.06 0.11 0.53 -0.75 4.62 4.56 2bdyA1 PHE 147 HB2 0.05 -0.08 0.12 -0.04 3.15 3.20 2bdyA1 PHE 147 HB3 0.11 0.18 0.22 -0.04 3.06 3.52 2bdyA1 PHE 147 HD2 0.01 0.01 -0.17 -0.04 7.28 7.10 2bdyA1 PHE 147 HE2 -0.02 -0.02 -0.12 -0.04 7.38 7.18 2bdyA1 PHE 147 HZ -0.01 -0.17 -0.14 -0.04 7.32 6.96 2bdyA1 SER 148 H 0.19 0.61 0.39 -0.55 8.46 9.11 2bdyA1 SER 148 HA 0.07 0.14 0.55 -0.75 4.49 4.50 2bdyA1 SER 148 HB2 0.09 -0.03 0.20 -0.04 3.95 4.16 2bdyA1 SER 148 HB3 0.12 0.19 -0.21 -0.04 3.93 4.00 2bdyA1 ASP 149 H -0.18 0.20 0.15 -0.55 8.40 8.02 2bdyA1 ASP 149 HA -0.26 0.08 0.52 -0.75 4.63 4.21 2bdyA1 ASP 149 HB2 -0.97 0.01 0.10 -0.04 2.71 1.81 2bdyA1 ASP 149 HB3 -0.76 0.01 -0.02 -0.04 2.70 1.88 2bdyA1 TYR 150 H -0.19 0.05 -0.28 -0.55 8.29 7.32 2bdyA1 TYR 150 HA -0.07 0.11 0.76 -0.75 4.56 4.61 2bdyA1 TYR 150 HB2 -0.01 0.13 0.01 -0.04 3.06 3.15 2bdyA1 TYR 150 HB3 -0.02 0.07 0.11 -0.04 2.98 3.09 2bdyA1 TYR 150 HD2 -0.04 0.02 -0.02 -0.04 7.15 7.06 2bdyA1 TYR 150 HE2 -0.06 0.02 -0.04 -0.04 6.85 6.73 2bdyA1 ILE 151 H 0.05 0.20 -0.22 -0.55 8.25 7.72 2bdyA1 ILE 151 HA 0.05 0.42 0.97 -0.75 4.18 4.87 2bdyA1 ILE 151 HB 0.17 -0.07 0.12 -0.04 1.89 2.06 2bdyA1 ILE 151 HG12 0.11 -0.03 -0.27 -0.04 1.49 1.26 2bdyA1 ILE 151 HG13 0.15 -0.12 -0.51 -0.04 1.21 0.69 2bdyA1 ILE 151 HG23 0.19 0.00 -0.22 -0.04 0.93 0.85 2bdyA1 ILE 151 HD13 0.11 0.03 -0.12 -0.04 0.88 0.86 2bdyA1 HIS 152 H 0.01 0.61 -0.02 -0.55 8.41 8.47 2bdyA1 HIS 152 HA -0.64 0.08 0.57 -0.75 4.63 3.89 2bdyA1 HIS 152 HB2 -0.12 0.09 -0.38 -0.04 3.26 2.82 2bdyA1 HIS 152 HB3 -0.05 -0.11 -0.17 -0.04 3.20 2.83 2bdyA1 HIS 152 HD2 0.19 -0.08 -0.16 -0.04 6.97 6.87 2bdyA1 HIS 152 HE1 0.05 -0.09 0.03 -0.04 7.75 7.70 2bdyA1 PRO 153 HA 0.11 0.24 0.49 -0.51 4.44 4.77 2bdyA1 PRO 153 HB2 -0.04 0.21 -0.20 -0.04 2.28 2.21 2bdyA1 PRO 153 HB3 -0.05 -0.08 -0.33 -0.04 2.02 1.52 2bdyA1 PRO 153 HG2 -0.32 -0.04 -0.05 -0.04 2.03 1.58 2bdyA1 PRO 153 HG3 -0.25 -0.02 -0.08 -0.04 2.03 1.64 2bdyA1 PRO 153 HD2 -1.77 0.13 0.13 -0.04 3.68 2.12 2bdyA1 PRO 153 HD3 -1.84 0.12 0.02 -0.04 3.65 1.90 2bdyA1 VAL 154 H 0.04 0.46 0.34 -0.55 8.24 8.53 2bdyA1 VAL 154 HA -0.62 0.02 0.82 -0.75 4.13 3.59 2bdyA1 VAL 154 HB -1.34 -0.05 0.10 -0.04 2.12 0.79 2bdyA1 VAL 154 HG13 -0.18 0.05 -0.10 -0.04 0.97 0.70 2bdyA1 VAL 154 HG23 -0.98 0.02 -0.12 -0.04 0.95 -0.17 2bdyA1 CYS 155 H -0.39 0.47 0.21 -0.55 8.50 8.24 2bdyA1 CYS 155 HA -0.12 0.14 0.80 -0.75 4.58 4.64 2bdyA1 CYS 155 HB2 -0.97 -0.03 -0.04 -0.04 2.97 1.89 2bdyA1 CYS 155 HB3 -0.26 0.05 -0.02 -0.04 2.97 2.70 2bdyA1 LEU 156 H 0.04 0.18 0.16 -0.55 8.37 8.20 2bdyA1 LEU 156 HA 0.13 0.18 0.86 -0.75 4.35 4.77 2bdyA1 LEU 156 HB2 0.08 -0.03 0.08 -0.04 1.64 1.72 2bdyA1 LEU 156 HB3 0.11 0.05 0.02 -0.04 1.64 1.78 2bdyA1 LEU 156 HG 0.03 0.03 -0.04 -0.04 1.64 1.62 2bdyA1 LEU 156 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2bdyA1 LEU 156 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 2bdyA1 PRO 157 HA -0.01 0.00 0.37 -0.51 4.44 4.30 2bdyA1 PRO 157 HB2 -0.08 0.04 -0.06 -0.04 2.28 2.14 2bdyA1 PRO 157 HB3 -0.06 0.02 -0.08 -0.04 2.02 1.85 2bdyA1 PRO 157 HG2 0.27 -0.06 0.02 -0.04 2.03 2.22 2bdyA1 PRO 157 HG3 0.14 0.06 -0.01 -0.04 2.03 2.17 2bdyA1 PRO 157 HD2 0.18 0.08 0.16 -0.04 3.68 4.06 2bdyA1 PRO 157 HD3 0.19 0.26 0.12 -0.04 3.65 4.17 2bdyA1 ASP 158 H -0.12 0.08 0.16 -0.55 8.40 7.98 2bdyA1 ASP 158 HA 0.07 0.25 0.77 -0.75 4.63 4.97 2bdyA1 ASP 158 HB2 -0.07 -0.09 0.16 -0.04 2.71 2.66 2bdyA1 ASP 158 HB3 -0.00 0.17 0.14 -0.04 2.70 2.97 2bdyA1 ARG 159 H -0.13 0.22 0.12 -0.55 8.46 8.13 2bdyA1 ARG 159 HA -1.47 0.11 0.30 -0.75 4.34 2.52 2bdyA1 ARG 159 HB2 0.01 0.06 0.12 -0.04 1.90 2.05 2bdyA1 ARG 159 HB3 -0.12 -0.02 0.13 -0.04 1.80 1.74 2bdyA1 ARG 159 HG2 -0.16 0.01 -0.21 -0.04 1.67 1.26 2bdyA1 ARG 159 HG3 -0.20 0.01 0.03 -0.04 1.67 1.47 2bdyA1 ARG 159 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2bdyA1 ARG 159 HD3 -0.00 0.03 -0.02 -0.04 3.22 3.19 2bdyA1 GLU 160 H -0.23 0.07 -0.21 -0.55 8.60 7.69 2bdyA1 GLU 160 HA -0.21 0.14 0.34 -0.75 4.29 3.81 2bdyA1 GLU 160 HB2 -0.20 -0.03 0.05 -0.04 2.09 1.86 2bdyA1 GLU 160 HB3 -0.23 0.08 -0.01 -0.04 1.99 1.79 2bdyA1 GLU 160 HG2 -0.14 0.07 0.00 -0.04 2.34 2.24 2bdyA1 GLU 160 HG3 -0.14 0.06 -0.01 -0.04 2.34 2.21 2bdyA1 THR 161 H -0.28 0.03 -0.18 -0.55 8.28 7.30 2bdyA1 THR 161 HA -0.24 0.11 0.47 -0.75 4.39 3.98 2bdyA1 THR 161 HB -0.46 -0.02 0.10 -0.04 4.32 3.90 2bdyA1 THR 161 HG23 -0.67 0.02 -0.07 -0.04 1.22 0.46 2bdyA1 ALA 162 H -0.37 0.45 -0.25 -0.55 8.40 7.69 2bdyA1 ALA 162 HA -0.20 0.03 0.35 -0.75 4.34 3.77 2bdyA1 ALA 162 HB3 -0.34 0.02 0.02 -0.04 1.41 1.07 2bdyA1 ALA 163 H -0.26 0.44 -0.15 -0.55 8.40 7.88 2bdyA1 ALA 163 HA -0.13 0.06 0.33 -0.75 4.34 3.84 2bdyA1 ALA 163 HB3 -0.14 -0.01 0.09 -0.04 1.41 1.32 2bdyA1 SER 164 H -0.16 0.43 -0.20 -0.55 8.46 7.99 2bdyA1 SER 164 HA -0.07 0.06 0.34 -0.75 4.49 4.07 2bdyA1 SER 164 HB2 0.18 -0.02 0.02 -0.04 3.95 4.09 2bdyA1 SER 164 HB3 -0.06 -0.06 0.07 -0.04 3.93 3.83 2bdyA1 LEU 165 H -0.15 0.30 -0.30 -0.55 8.37 7.68 2bdyA1 LEU 165 HA -0.02 0.16 0.60 -0.75 4.35 4.33 2bdyA1 LEU 165 HB2 -0.17 0.07 0.03 -0.04 1.64 1.53 2bdyA1 LEU 165 HB3 -0.21 -0.04 -0.03 -0.04 1.64 1.31 2bdyA1 LEU 165 HG -0.08 -0.01 -0.05 -0.04 1.64 1.46 2bdyA1 LEU 165 HD13 -0.22 -0.05 -0.12 -0.04 0.93 0.50 2bdyA1 LEU 165 HD23 -0.51 0.03 -0.09 -0.04 0.89 0.27 2bdyA1 LEU 166 H -0.20 0.53 -0.08 -0.55 8.37 8.06 2bdyA1 LEU 166 HA -0.28 0.06 0.52 -0.75 4.35 3.89 2bdyA1 LEU 166 HB2 -0.20 0.19 0.21 -0.04 1.64 1.80 2bdyA1 LEU 166 HB3 -0.31 -0.07 0.12 -0.04 1.64 1.34 2bdyA1 LEU 166 HG -0.27 -0.03 0.02 -0.04 1.64 1.32 2bdyA1 LEU 166 HD13 -0.42 -0.03 -0.00 -0.04 0.93 0.44 2bdyA1 LEU 166 HD23 -0.75 -0.00 -0.10 -0.04 0.89 0.01 2bdyA1 GLN 167 H -0.33 0.57 0.07 -0.55 8.47 8.22 2bdyA1 GLN 167 HA -0.26 0.07 0.79 -0.75 4.36 4.20 2bdyA1 GLN 167 HB2 -1.45 0.03 -0.04 -0.04 2.15 0.66 2bdyA1 GLN 167 HB3 -0.50 -0.01 0.01 -0.04 2.02 1.47 2bdyA1 GLN 167 HG2 -0.29 0.01 -0.16 -0.04 2.40 1.92 2bdyA1 GLN 167 HG3 -0.47 0.04 -0.58 -0.04 2.39 1.34 2bdyA1 GLN 167 HE21 -0.06 -0.14 0.02 -0.04 6.97 6.75 2bdyA1 GLN 167 HE22 -0.19 0.45 0.08 -0.04 7.69 7.99 2bdyA1 ALA 168 H -0.14 0.07 0.08 -0.55 8.40 7.86 2bdyA1 ALA 168 HA -0.06 0.13 0.19 -0.75 4.34 3.85 2bdyA1 ALA 168 HB3 -0.05 -0.02 0.03 -0.04 1.41 1.32 2bdyA1 GLY 169 H 0.02 0.67 0.25 -0.55 8.43 8.82 2bdyA1 GLY 169 HA2 0.06 -0.04 0.40 -0.51 4.01 3.91 2bdyA1 GLY 169 HA3 0.11 0.12 0.73 -0.51 4.01 4.46 2bdyA1 TYR 170 H 0.28 0.38 -0.41 -0.55 8.29 8.00 2bdyA1 TYR 170 HA 0.14 0.09 0.47 -0.75 4.56 4.51 2bdyA1 TYR 170 HB2 0.02 0.11 0.27 -0.04 3.06 3.41 2bdyA1 TYR 170 HB3 0.19 -0.00 0.06 -0.04 2.98 3.18 2bdyA1 TYR 170 HD2 -0.12 -0.04 0.03 -0.04 7.15 6.98 2bdyA1 TYR 170 HE2 -0.05 0.00 0.05 -0.04 6.85 6.82 2bdyA1 LYS 171 H 0.07 0.17 0.26 -0.55 8.42 8.37 2bdyA1 LYS 171 HA 0.08 0.15 0.78 -0.75 4.32 4.58 2bdyA1 LYS 171 HB2 -0.10 -0.04 0.10 -0.04 1.87 1.80 2bdyA1 LYS 171 HB3 -0.03 0.01 0.02 -0.04 1.79 1.75 2bdyA1 LYS 171 HG2 -0.04 -0.07 -0.29 -0.04 1.46 1.01 2bdyA1 LYS 171 HG3 -0.02 0.15 0.03 -0.04 1.46 1.58 2bdyA1 LYS 171 HD2 -0.05 0.12 -0.10 -0.04 1.69 1.62 2bdyA1 LYS 171 HD3 0.02 -0.06 -0.16 -0.04 1.68 1.43 2bdyA1 LYS 171 HE2 0.14 -0.02 -0.05 -0.04 2.99 3.02 2bdyA1 LYS 171 HE3 0.06 0.05 0.01 -0.04 2.99 3.07 2bdyA1 GLY 172 H 0.02 0.51 0.45 -0.55 8.43 8.86 2bdyA1 GLY 172 HA2 -0.11 0.17 0.81 -0.51 4.01 4.36 2bdyA1 GLY 172 HA3 -0.87 -0.04 0.39 -0.51 4.01 2.98 2bdyA1 ARG 173 H -0.50 0.44 0.37 -0.55 8.46 8.21 2bdyA1 ARG 173 HA -0.14 0.30 1.11 -0.75 4.34 4.85 2bdyA1 ARG 173 HB2 0.04 -0.02 -0.25 -0.04 1.90 1.63 2bdyA1 ARG 173 HB3 0.07 -0.03 0.04 -0.04 1.80 1.84 2bdyA1 ARG 173 HG2 -0.07 0.02 -0.41 -0.04 1.67 1.17 2bdyA1 ARG 173 HG3 -0.06 0.03 -0.19 -0.04 1.67 1.41 2bdyA1 ARG 173 HD2 -0.21 -0.02 -0.14 -0.04 3.22 2.81 2bdyA1 ARG 173 HD3 -0.18 0.00 -0.17 -0.04 3.22 2.83 2bdyA1 VAL 174 H -0.06 0.73 0.40 -0.55 8.24 8.76 2bdyA1 VAL 174 HA 0.03 0.41 1.09 -0.75 4.13 4.90 2bdyA1 VAL 174 HB 0.10 -0.01 -0.00 -0.04 2.12 2.17 2bdyA1 VAL 174 HG13 0.21 0.01 -0.15 -0.04 0.97 0.99 2bdyA1 VAL 174 HG23 0.18 -0.02 -0.20 -0.04 0.95 0.86 2bdyA1 THR 175 H 0.02 0.38 0.28 -0.55 8.28 8.42 2bdyA1 THR 175 HA -0.12 0.36 1.13 -0.75 4.39 5.01 2bdyA1 THR 175 HB -0.27 0.02 0.06 -0.04 4.32 4.09 2bdyA1 THR 175 HG23 -0.15 -0.02 -0.19 -0.04 1.22 0.82 2bdyA1 GLY 176 H -0.27 0.55 0.36 -0.55 8.43 8.52 2bdyA1 GLY 176 HA2 -0.37 0.06 0.36 -0.51 4.01 3.56 2bdyA1 GLY 176 HA3 -0.06 0.05 0.59 -0.51 4.01 4.08 2bdyA1 TRP 177 H 0.29 0.21 0.06 -0.55 7.97 7.98 2bdyA1 TRP 177 HA 0.00 0.19 0.75 -0.75 4.62 4.81 2bdyA1 TRP 177 HB2 0.03 0.02 0.03 -0.04 3.23 3.28 2bdyA1 TRP 177 HB3 0.01 0.03 0.13 -0.04 3.23 3.37 2bdyA1 TRP 177 HD1 -0.05 0.00 -0.36 -0.04 7.22 6.77 2bdyA1 TRP 177 HE1 -0.11 0.33 -0.29 -0.04 10.20 10.09 2bdyA1 TRP 177 HE3 0.04 0.03 -0.00 -0.04 7.59 7.62 2bdyA1 TRP 177 HZ2 -0.03 0.01 -0.49 -0.04 7.44 6.89 2bdyA1 TRP 177 HZ3 0.04 0.17 -0.31 -0.04 7.13 6.99 2bdyA1 TRP 177 HH2 0.01 0.00 -0.29 -0.04 7.19 6.87 2bdyA1 GLY 178 H 0.11 -0.01 -0.43 -0.55 8.43 7.55 2bdyA1 GLY 178 HA2 0.14 0.05 0.44 -0.51 4.01 4.13 2bdyA1 GLY 178 HA3 0.11 -0.07 0.08 -0.51 4.01 3.62 2bdyA1 ASN 179 H 0.08 0.45 0.13 -0.55 8.53 8.65 2bdyA1 ASN 179 HA 0.06 0.11 0.36 -0.75 4.76 4.53 2bdyA1 ASN 179 HB2 0.05 -0.17 -0.02 -0.04 2.88 2.70 2bdyA1 ASN 179 HB3 0.04 0.14 0.02 -0.04 2.79 2.95 2bdyA1 ASN 179 HD21 0.03 -0.07 -0.03 -0.04 7.03 6.92 2bdyA1 ASN 179 HD22 0.04 0.04 0.01 -0.04 7.74 7.79 2bdyA1 LEU 180 H 0.04 0.63 0.27 -0.55 8.37 8.77 2bdyA1 LEU 180 HA 0.03 0.45 0.56 -0.75 4.35 4.65 2bdyA1 LEU 180 HB2 0.03 0.06 -0.03 -0.04 1.64 1.66 2bdyA1 LEU 180 HB3 0.02 -0.15 0.05 -0.04 1.64 1.52 2bdyA1 LEU 180 HG 0.04 0.10 -0.12 -0.04 1.64 1.62 2bdyA1 LEU 180 HD13 0.03 -0.06 -0.33 -0.04 0.93 0.53 2bdyA1 LEU 180 HD23 0.02 0.04 -0.03 -0.04 0.89 0.89 2bdyA1 LYS 181 H 0.03 0.30 -0.07 -0.55 8.42 8.13 2bdyA1 LYS 181 HA 0.03 0.13 0.68 -0.75 4.32 4.40 2bdyA1 LYS 181 HB2 0.02 0.12 0.10 -0.04 1.87 2.07 2bdyA1 LYS 181 HB3 0.02 -0.18 0.07 -0.04 1.79 1.66 2bdyA1 LYS 181 HG2 0.02 0.09 -0.07 -0.04 1.46 1.45 2bdyA1 LYS 181 HG3 0.02 0.03 -0.34 -0.04 1.46 1.12 2bdyA1 LYS 181 HD2 0.02 0.05 -0.07 -0.04 1.69 1.64 2bdyA1 LYS 181 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 2bdyA1 LYS 181 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 2bdyA1 LYS 181 HE3 0.02 0.03 -0.07 -0.04 2.99 2.93 2bdyA1 GLU 182 H 0.03 0.17 0.07 -0.55 8.60 8.32 2bdyA1 GLU 182 HA 0.03 0.06 0.40 -0.75 4.29 4.02 2bdyA1 GLU 182 HB2 0.03 0.15 0.17 -0.04 2.09 2.40 2bdyA1 GLU 182 HB3 0.02 -0.04 0.09 -0.04 1.99 2.02 2bdyA1 GLU 182 HG2 0.03 0.07 -0.08 -0.04 2.34 2.31 2bdyA1 GLU 182 HG3 0.04 -0.06 0.05 -0.04 2.34 2.33 2bdyA1 THR 183 H 0.02 0.01 -0.17 -0.55 8.28 7.60 2bdyA1 THR 183 HA 0.01 0.27 0.50 -0.75 4.39 4.43 2bdyA1 THR 183 HB 0.01 0.02 0.06 -0.04 4.32 4.37 2bdyA1 THR 183 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 2bdyA1 GLY 185 HA2 0.02 -0.02 0.26 -0.51 4.01 3.75 2bdyA1 GLY 185 HA3 0.02 -0.02 0.19 -0.51 4.01 3.68 2bdyA1 GLN 186 H 0.03 0.11 0.12 -0.55 8.47 8.18 2bdyA1 GLN 186 HA 0.06 0.25 0.79 -0.75 4.36 4.70 2bdyA1 GLN 186 HB2 0.04 -0.07 -0.02 -0.04 2.15 2.07 2bdyA1 GLN 186 HB3 0.06 0.14 0.02 -0.04 2.02 2.20 2bdyA1 GLN 186 HG2 0.04 -0.08 -0.33 -0.04 2.40 1.98 2bdyA1 GLN 186 HG3 0.03 -0.04 -0.04 -0.04 2.39 2.30 2bdyA1 GLN 186 HE21 0.04 0.00 -0.04 -0.04 6.97 6.93 2bdyA1 GLN 186 HE22 0.03 -0.04 -0.04 -0.04 7.69 7.60 2bdyA1 PRO 187 HA 0.04 0.02 0.58 -0.51 4.44 4.57 2bdyA1 PRO 187 HB2 0.06 0.17 0.01 -0.04 2.28 2.48 2bdyA1 PRO 187 HB3 0.04 0.04 0.03 -0.04 2.02 2.09 2bdyA1 PRO 187 HG2 0.21 -0.08 -0.04 -0.04 2.03 2.08 2bdyA1 PRO 187 HG3 0.10 0.15 -0.06 -0.04 2.03 2.17 2bdyA1 PRO 187 HD2 0.12 0.13 0.07 -0.04 3.68 3.95 2bdyA1 PRO 187 HD3 0.08 0.33 0.04 -0.04 3.65 4.06 2bdyA1 SER 188 H 0.04 0.11 0.19 -0.55 8.46 8.25 2bdyA1 SER 188 HA 0.04 0.10 0.67 -0.75 4.49 4.55 2bdyA1 SER 188 HB2 0.03 -0.04 0.05 -0.04 3.95 3.94 2bdyA1 SER 188 HB3 0.02 0.04 0.12 -0.04 3.93 4.07 2bdyA1 VAL 189 H 0.02 0.12 0.03 -0.55 8.24 7.86 2bdyA1 VAL 189 HA 0.04 0.16 0.94 -0.75 4.13 4.53 2bdyA1 VAL 189 HB -0.92 0.00 -0.03 -0.04 2.12 1.13 2bdyA1 VAL 189 HG13 0.02 -0.04 -0.23 -0.04 0.97 0.68 2bdyA1 VAL 189 HG23 -0.08 0.04 -0.13 -0.04 0.95 0.75 2bdyA1 LEU 190 H -0.16 0.48 0.20 -0.55 8.37 8.34 2bdyA1 LEU 190 HA -0.85 0.07 0.25 -0.75 4.35 3.07 2bdyA1 LEU 190 HB2 -0.41 0.10 0.08 -0.04 1.64 1.37 2bdyA1 LEU 190 HB3 -0.27 -0.12 0.12 -0.04 1.64 1.33 2bdyA1 LEU 190 HG -0.46 0.10 -0.19 -0.04 1.64 1.05 2bdyA1 LEU 190 HD13 -1.71 0.01 -0.12 -0.04 0.93 -0.94 2bdyA1 LEU 190 HD23 -0.31 -0.00 -0.02 -0.04 0.89 0.51 2bdyA1 GLN 191 H -0.35 0.50 0.36 -0.55 8.47 8.43 2bdyA1 GLN 191 HA -0.11 0.20 0.89 -0.75 4.36 4.59 2bdyA1 GLN 191 HB2 -0.09 0.13 0.12 -0.04 2.15 2.27 2bdyA1 GLN 191 HB3 -0.05 -0.09 -0.02 -0.04 2.02 1.82 2bdyA1 GLN 191 HG2 -0.05 0.09 -0.01 -0.04 2.40 2.39 2bdyA1 GLN 191 HG3 -0.01 0.14 -0.05 -0.04 2.39 2.42 2bdyA1 GLN 191 HE21 -0.02 -0.18 -0.17 -0.04 6.97 6.56 2bdyA1 GLN 191 HE22 -0.04 0.36 -0.23 -0.04 7.69 7.73 2bdyA1 VAL 192 H -0.06 0.48 0.33 -0.55 8.24 8.44 2bdyA1 VAL 192 HA -0.08 0.34 1.03 -0.75 4.13 4.66 2bdyA1 VAL 192 HB -0.12 -0.02 -0.19 -0.04 2.12 1.74 2bdyA1 VAL 192 HG13 -0.06 0.00 -0.19 -0.04 0.97 0.68 2bdyA1 VAL 192 HG23 -0.08 -0.02 -0.19 -0.04 0.95 0.61 2bdyA1 VAL 193 H -0.02 0.64 0.32 -0.55 8.24 8.62 2bdyA1 VAL 193 HA 0.01 0.08 0.58 -0.75 4.13 4.06 2bdyA1 VAL 193 HB 0.03 0.02 -0.17 -0.04 2.12 1.96 2bdyA1 VAL 193 HG13 0.06 -0.02 -0.21 -0.04 0.97 0.76 2bdyA1 VAL 193 HG23 0.09 0.04 -0.02 -0.04 0.95 1.01 2bdyA1 ASN 194 H 0.04 0.19 0.14 -0.55 8.53 8.35 2bdyA1 ASN 194 HA -0.04 0.26 0.84 -0.75 4.76 5.06 2bdyA1 ASN 194 HB2 0.04 -0.01 0.06 -0.04 2.88 2.94 2bdyA1 ASN 194 HB3 -0.01 0.05 -0.26 -0.04 2.79 2.54 2bdyA1 ASN 194 HD21 0.01 -0.11 -0.16 -0.04 7.03 6.73 2bdyA1 ASN 194 HD22 0.01 0.03 -0.04 -0.04 7.74 7.70 2bdyA1 LEU 195 H -0.06 0.70 17.04 -0.55 8.37 25.50 2bdyA1 LEU 195 HA -0.24 0.23 0.76 -0.75 4.35 4.35 2bdyA1 LEU 195 HB2 0.10 -0.08 -0.29 -0.04 1.64 1.33 2bdyA1 LEU 195 HB3 -0.03 -0.02 -0.28 -0.04 1.64 1.27 2bdyA1 LEU 195 HG 0.06 -0.08 -0.73 -0.04 1.64 0.84 2bdyA1 LEU 195 HD13 0.15 -0.02 -0.32 -0.04 0.93 0.69 2bdyA1 LEU 195 HD23 0.09 0.02 -0.19 -0.04 0.89 0.77 2bdyA1 PRO 196 HA 0.02 0.19 0.37 -0.51 4.44 4.50 2bdyA1 PRO 196 HB2 -0.05 0.04 -0.08 -0.04 2.28 2.15 2bdyA1 PRO 196 HB3 -0.07 0.14 -0.01 -0.04 2.02 2.04 2bdyA1 PRO 196 HG2 -0.29 0.17 -0.18 -0.04 2.03 1.69 2bdyA1 PRO 196 HG3 -0.51 0.03 -0.03 -0.04 2.03 1.47 2bdyA1 PRO 196 HD2 -0.74 -0.03 -0.06 -0.04 3.68 2.81 2bdyA1 PRO 196 HD3 -1.08 0.21 0.06 -0.04 3.65 2.79 2bdyA1 ILE 197 H 0.09 0.81 0.23 -0.55 8.25 8.82 2bdyA1 ILE 197 HA 0.00 0.09 0.64 -0.75 4.18 4.16 2bdyA1 ILE 197 HB -0.03 0.16 0.09 -0.04 1.89 2.07 2bdyA1 ILE 197 HG12 -0.29 -0.07 -0.07 -0.04 1.49 1.01 2bdyA1 ILE 197 HG13 0.16 0.01 0.03 -0.04 1.21 1.38 2bdyA1 ILE 197 HG23 -0.16 -0.03 -0.27 -0.04 0.93 0.43 2bdyA1 ILE 197 HD13 -0.14 -0.01 -0.05 -0.04 0.88 0.64 2bdyA1 VAL 198 H -0.09 0.64 0.31 -0.55 8.24 8.55 2bdyA1 VAL 198 HA -0.11 0.07 0.79 -0.75 4.13 4.13 2bdyA1 VAL 198 HB -0.36 -0.02 -0.18 -0.04 2.12 1.52 2bdyA1 VAL 198 HG13 -0.53 0.02 -0.15 -0.04 0.97 0.27 2bdyA1 VAL 198 HG23 -0.19 0.01 -0.21 -0.04 0.95 0.52 2bdyA1 GLU 199 H -0.10 0.13 0.14 -0.55 8.60 8.23 2bdyA1 GLU 199 HA -0.06 0.06 0.48 -0.75 4.29 4.02 2bdyA1 GLU 199 HB2 -0.06 -0.06 0.13 -0.04 2.09 2.06 2bdyA1 GLU 199 HB3 -0.04 0.00 0.05 -0.04 1.99 1.97 2bdyA1 GLU 199 HG2 -0.03 0.04 0.07 -0.04 2.34 2.38 2bdyA1 GLU 199 HG3 -0.04 0.03 0.11 -0.04 2.34 2.39 2bdyA1 ARG 200 H -0.03 0.15 0.21 -0.55 8.46 8.23 2bdyA1 ARG 200 HA -0.01 0.08 0.32 -0.75 4.34 3.99 2bdyA1 ARG 200 HB2 0.01 0.01 0.14 -0.04 1.90 2.03 2bdyA1 ARG 200 HB3 0.04 0.02 0.06 -0.04 1.80 1.87 2bdyA1 ARG 200 HG2 0.03 0.04 0.10 -0.04 1.67 1.80 2bdyA1 ARG 200 HG3 -0.01 -0.02 0.15 -0.04 1.67 1.75 2bdyA1 ARG 200 HD2 0.04 0.05 0.06 -0.04 3.22 3.33 2bdyA1 ARG 200 HD3 0.03 -0.02 0.05 -0.04 3.22 3.23 2bdyA1 PRO 201 HA 0.02 0.11 0.53 -0.51 4.44 4.59 2bdyA1 PRO 201 HB2 0.00 0.03 -0.03 -0.04 2.28 2.25 2bdyA1 PRO 201 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 2bdyA1 PRO 201 HG2 -0.00 0.07 0.04 -0.04 2.03 2.09 2bdyA1 PRO 201 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 2bdyA1 PRO 201 HD2 -0.02 0.01 -0.10 -0.04 3.68 3.53 2bdyA1 PRO 201 HD3 -0.01 0.07 0.15 -0.04 3.65 3.82 2bdyA1 VAL 202 H -0.04 0.15 -0.30 -0.55 8.24 7.50 2bdyA1 VAL 202 HA 0.01 0.08 0.39 -0.75 4.13 3.86 2bdyA1 VAL 202 HB -0.18 0.09 0.02 -0.04 2.12 2.01 2bdyA1 VAL 202 HG13 -0.13 0.01 -0.14 -0.04 0.97 0.67 2bdyA1 VAL 202 HG23 -0.02 -0.02 -0.01 -0.04 0.95 0.86 2bdyA1 CYS 203 H -0.10 0.41 -0.22 -0.55 8.50 8.04 2bdyA1 CYS 203 HA -0.06 0.04 0.34 -0.75 4.58 4.14 2bdyA1 CYS 203 HB2 0.05 0.12 0.10 -0.04 2.97 3.20 2bdyA1 CYS 203 HB3 0.13 -0.04 -0.09 -0.04 2.97 2.92 2bdyA1 LYS 204 H 0.08 0.50 -0.16 -0.55 8.42 8.28 2bdyA1 LYS 204 HA 0.16 0.02 0.29 -0.75 4.32 4.03 2bdyA1 LYS 204 HB2 0.06 0.06 0.17 -0.04 1.87 2.13 2bdyA1 LYS 204 HB3 0.07 -0.02 0.05 -0.04 1.79 1.85 2bdyA1 LYS 204 HG2 0.11 -0.06 0.02 -0.04 1.46 1.49 2bdyA1 LYS 204 HG3 0.10 0.15 0.06 -0.04 1.46 1.73 2bdyA1 LYS 204 HD2 0.05 -0.04 -0.07 -0.04 1.69 1.58 2bdyA1 LYS 204 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 2bdyA1 LYS 204 HE2 0.08 0.00 -0.09 -0.04 2.99 2.94 2bdyA1 LYS 204 HE3 0.06 -0.04 -0.10 -0.04 2.99 2.87 2bdyA1 ASP 205 H 0.08 0.34 -0.33 -0.55 8.40 7.94 2bdyA1 ASP 205 HA 0.08 0.08 0.41 -0.75 4.63 4.44 2bdyA1 ASP 205 HB2 0.07 0.04 0.11 -0.04 2.71 2.89 2bdyA1 ASP 205 HB3 0.07 -0.06 0.11 -0.04 2.70 2.78 2bdyA1 SER 206 H 0.18 0.38 -0.45 -0.55 8.46 8.03 2bdyA1 SER 206 HA 0.16 0.10 0.73 -0.75 4.49 4.72 2bdyA1 SER 206 HB2 0.28 0.20 0.29 -0.04 3.95 4.68 2bdyA1 SER 206 HB3 0.38 0.05 0.08 -0.04 3.93 4.40 2bdyA1 THR 207 H 0.14 0.44 -0.18 -0.55 8.28 8.14 2bdyA1 THR 207 HA 0.12 0.09 0.83 -0.75 4.39 4.68 2bdyA1 THR 207 HB 0.25 0.06 -0.25 -0.04 4.32 4.34 2bdyA1 THR 207 HG23 0.16 0.08 -0.10 -0.04 1.22 1.32 2bdyA1 ARG 208 H 0.05 0.10 0.15 -0.55 8.46 8.20 2bdyA1 ARG 208 HA 0.02 0.21 0.74 -0.75 4.34 4.55 2bdyA1 ARG 208 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.86 2bdyA1 ARG 208 HB3 -0.01 -0.01 0.09 -0.04 1.80 1.83 2bdyA1 ARG 208 HG2 0.02 0.05 -0.02 -0.04 1.67 1.67 2bdyA1 ARG 208 HG3 0.03 -0.01 -0.02 -0.04 1.67 1.63 2bdyA1 ARG 208 HD2 0.02 0.01 -0.01 -0.04 3.22 3.19 2bdyA1 ARG 208 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 2bdyA1 ILE 209 H -0.01 -0.01 -0.08 -0.55 8.25 7.59 2bdyA1 ILE 209 HA -0.16 0.06 0.46 -0.75 4.18 3.78 2bdyA1 ILE 209 HB -0.18 -0.01 -0.06 -0.04 1.89 1.61 2bdyA1 ILE 209 HG12 -0.15 -0.12 0.03 -0.04 1.49 1.21 2bdyA1 ILE 209 HG13 -0.74 0.02 -0.04 -0.04 1.21 0.41 2bdyA1 ILE 209 HG23 -0.69 0.04 -0.15 -0.04 0.93 0.09 2bdyA1 ILE 209 HD13 -0.29 0.03 -0.04 -0.04 0.88 0.53 2bdyA1 ARG 210 H -0.13 0.09 0.10 -0.55 8.46 7.97 2bdyA1 ARG 210 HA -0.02 0.12 0.55 -0.75 4.34 4.24 2bdyA1 ARG 210 HB2 -0.06 0.04 0.09 -0.04 1.90 1.94 2bdyA1 ARG 210 HB3 -0.08 -0.09 0.13 -0.04 1.80 1.71 2bdyA1 ARG 210 HG2 -0.02 0.05 -0.27 -0.04 1.67 1.38 2bdyA1 ARG 210 HG3 -0.02 0.04 0.01 -0.04 1.67 1.66 2bdyA1 ARG 210 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.11 2bdyA1 ARG 210 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 2bdyA1 ILE 211 H 0.05 0.20 0.15 -0.55 8.25 8.10 2bdyA1 ILE 211 HA 0.13 0.06 0.54 -0.75 4.18 4.16 2bdyA1 ILE 211 HB 0.13 -0.02 0.04 -0.04 1.89 2.00 2bdyA1 ILE 211 HG12 0.12 0.17 -0.01 -0.04 1.49 1.72 2bdyA1 ILE 211 HG13 0.27 -0.01 -0.20 -0.04 1.21 1.23 2bdyA1 ILE 211 HG23 0.29 0.01 -0.11 -0.04 0.93 1.09 2bdyA1 ILE 211 HD13 0.04 -0.03 -0.37 -0.04 0.88 0.48 2bdyA1 THR 212 H 0.13 0.13 0.13 -0.55 8.28 8.12 2bdyA1 THR 212 HA 0.04 0.29 0.94 -0.75 4.39 4.91 2bdyA1 THR 212 HB 0.02 -0.04 0.16 -0.04 4.32 4.41 2bdyA1 THR 212 HG23 0.00 0.05 -0.13 -0.04 1.22 1.11 2bdyA1 ASP 213 H 0.03 0.18 0.17 -0.55 8.40 8.22 2bdyA1 ASP 213 HA 0.07 0.19 0.46 -0.75 4.63 4.60 2bdyA1 ASP 213 HB2 -0.01 -0.03 0.13 -0.04 2.71 2.76 2bdyA1 ASP 213 HB3 -0.02 0.04 0.13 -0.04 2.70 2.80 2bdyA1 ASN 214 H 0.04 -0.02 -0.34 -0.55 8.53 7.67 2bdyA1 ASN 214 HA 0.04 0.19 0.73 -0.75 4.76 4.97 2bdyA1 ASN 214 HB2 0.03 -0.09 0.07 -0.04 2.88 2.85 2bdyA1 ASN 214 HB3 0.02 -0.01 0.20 -0.04 2.79 2.96 2bdyA1 ASN 214 HD21 -0.05 0.07 -0.01 -0.04 7.03 7.00 2bdyA1 ASN 214 HD22 -0.04 -0.05 0.01 -0.04 7.74 7.62 2bdyA1 MET 215 H 0.18 0.44 -0.37 -0.55 8.47 8.17 2bdyA1 MET 215 HA 0.15 0.28 0.93 -0.75 4.52 5.12 2bdyA1 MET 215 HB2 0.26 0.08 0.04 -0.04 2.15 2.49 2bdyA1 MET 215 HB3 0.29 0.04 0.04 -0.04 2.03 2.36 2bdyA1 MET 215 HG2 0.26 0.07 -0.13 -0.04 2.63 2.78 2bdyA1 MET 215 HG3 0.18 -0.25 -0.27 -0.04 2.56 2.18 2bdyA1 MET 215 HE3 0.12 0.03 -0.14 -0.04 2.10 2.07 2bdyA1 PHE 216 H -0.22 0.58 0.33 -0.55 8.34 8.47 2bdyA1 PHE 216 HA -0.02 0.11 0.35 -0.75 4.62 4.31 2bdyA1 PHE 216 HB2 -0.14 0.03 0.15 -0.04 3.15 3.14 2bdyA1 PHE 216 HB3 -0.05 0.05 0.02 -0.04 3.06 3.05 2bdyA1 PHE 216 HD2 -0.29 0.05 -0.28 -0.04 7.28 6.71 2bdyA1 PHE 216 HE2 -0.96 0.10 -0.26 -0.04 7.38 6.22 2bdyA1 PHE 216 HZ -1.10 -0.08 -0.28 -0.04 7.32 5.83 2bdyA1 CYS 217 H -0.07 0.20 0.16 -0.55 8.50 8.24 2bdyA1 CYS 217 HA -0.48 0.36 1.12 -0.75 4.58 4.83 2bdyA1 CYS 217 HB2 -1.19 0.17 -0.07 -0.04 2.97 1.84 2bdyA1 CYS 217 HB3 -1.59 -0.10 -0.14 -0.04 2.97 1.10 2bdyA1 ALA 218 H -0.07 0.60 0.31 -0.55 8.40 8.70 2bdyA1 ALA 218 HA -0.01 0.20 0.78 -0.75 4.34 4.55 2bdyA1 ALA 218 HB3 0.06 -0.02 -0.35 -0.04 1.41 1.06 2bdyA1 GLY 219 H -0.01 0.63 0.08 -0.55 8.43 8.58 2bdyA1 GLY 219 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 2bdyA1 GLY 219 HA3 0.16 0.15 0.63 -0.51 4.01 4.44 2bdyA1 TYR 220 H 0.16 0.19 0.08 -0.55 8.29 8.17 2bdyA1 TYR 220 HA 0.11 0.04 0.67 -0.75 4.56 4.63 2bdyA1 TYR 220 HB2 0.04 0.11 -0.00 -0.04 3.06 3.17 2bdyA1 TYR 220 HB3 0.05 0.00 -0.00 -0.04 2.98 2.99 2bdyA1 TYR 220 HD2 0.04 -0.02 -0.14 -0.04 7.15 7.00 2bdyA1 TYR 220 HE2 0.03 0.10 0.03 -0.04 6.85 6.97 2bdyA1 LYS 221 H 0.24 0.06 0.15 -0.55 8.42 8.32 2bdyA1 LYS 221 HA 0.20 0.20 0.62 -0.75 4.32 4.59 2bdyA1 LYS 221 HB2 0.14 -0.07 0.10 -0.04 1.87 1.99 2bdyA1 LYS 221 HB3 0.14 -0.01 0.12 -0.04 1.79 1.99 2bdyA1 LYS 221 HG2 0.26 0.06 -0.02 -0.04 1.46 1.71 2bdyA1 LYS 221 HG3 0.21 0.05 -0.02 -0.04 1.46 1.66 2bdyA1 LYS 221 HD2 0.09 -0.00 0.03 -0.04 1.69 1.77 2bdyA1 LYS 221 HD3 0.08 -0.01 0.01 -0.04 1.68 1.73 2bdyA1 LYS 221 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 2bdyA1 LYS 221 HE3 0.03 0.05 0.01 -0.04 2.99 3.04 2bdyA1 PRO 222 HA 0.03 0.16 0.43 -0.51 4.44 4.54 2bdyA1 PRO 222 HB2 0.04 0.03 0.06 -0.04 2.28 2.37 2bdyA1 PRO 222 HB3 0.02 0.06 0.12 -0.04 2.02 2.17 2bdyA1 PRO 222 HG2 0.04 0.11 0.10 -0.04 2.03 2.23 2bdyA1 PRO 222 HG3 0.00 -0.14 0.18 -0.04 2.03 2.02 2bdyA1 PRO 222 HD2 0.10 0.09 0.22 -0.04 3.68 4.05 2bdyA1 PRO 222 HD3 0.06 0.19 0.26 -0.04 3.65 4.13 2bdyA1 ASP 223 H 0.06 0.07 -0.25 -0.55 8.40 7.74 2bdyA1 ASP 223 HA 0.02 0.16 0.44 -0.75 4.63 4.49 2bdyA1 ASP 223 HB2 0.03 0.03 0.10 -0.04 2.71 2.83 2bdyA1 ASP 223 HB3 0.04 -0.02 0.05 -0.04 2.70 2.73 2bdyA1 GLU 224 H 0.07 0.32 -0.39 -0.55 8.60 8.06 2bdyA1 GLU 224 HA 0.03 0.11 0.60 -0.75 4.29 4.28 2bdyA1 GLU 224 HB2 0.16 0.15 0.11 -0.04 2.09 2.47 2bdyA1 GLU 224 HB3 0.12 0.00 0.14 -0.04 1.99 2.21 2bdyA1 GLU 224 HG2 0.09 0.05 0.02 -0.04 2.34 2.47 2bdyA1 GLU 224 HG3 0.11 -0.12 0.01 -0.04 2.34 2.29 2bdyA1 GLY 225 H -0.00 0.26 -0.28 -0.55 8.43 7.87 2bdyA1 GLY 225 HA2 -0.03 0.02 0.31 -0.51 4.01 3.80 2bdyA1 GLY 225 HA3 -0.06 0.06 0.33 -0.51 4.01 3.83 2bdyA1 LYS 226 H -0.27 0.31 -0.20 -0.55 8.42 7.71 2bdyA1 LYS 226 HA -0.22 0.02 0.51 -0.75 4.32 3.87 2bdyA1 LYS 226 HB2 -1.29 -0.04 0.09 -0.04 1.87 0.59 2bdyA1 LYS 226 HB3 -0.89 0.10 0.10 -0.04 1.79 1.06 2bdyA1 LYS 226 HG2 -0.22 -0.02 0.09 -0.04 1.46 1.28 2bdyA1 LYS 226 HG3 -0.26 0.03 0.11 -0.04 1.46 1.30 2bdyA1 LYS 226 HD2 -0.34 0.03 0.06 -0.04 1.69 1.40 2bdyA1 LYS 226 HD3 -0.13 -0.01 0.06 -0.04 1.68 1.56 2bdyA1 LYS 226 HE2 -0.09 -0.01 0.05 -0.04 2.99 2.89 2bdyA1 LYS 226 HE3 -0.09 0.01 0.06 -0.04 2.99 2.93 2bdyA1 ARG 227 H -0.11 0.13 0.23 -0.55 8.46 8.15 2bdyA1 ARG 227 HA 0.08 0.20 0.90 -0.75 4.34 4.77 2bdyA1 ARG 227 HB2 0.01 0.00 0.05 -0.04 1.90 1.93 2bdyA1 ARG 227 HB3 0.03 -0.07 0.13 -0.04 1.80 1.86 2bdyA1 ARG 227 HG2 -0.01 0.14 -0.27 -0.04 1.67 1.48 2bdyA1 ARG 227 HG3 -0.03 -0.01 -0.02 -0.04 1.67 1.57 2bdyA1 ARG 227 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.17 2bdyA1 ARG 227 HD3 0.00 -0.04 0.02 -0.04 3.22 3.15 2bdyA1 GLY 228 H 0.09 0.09 0.09 -0.55 8.43 8.16 2bdyA1 GLY 228 HA2 0.07 0.32 0.33 -0.51 4.01 4.23 2bdyA1 GLY 228 HA3 0.13 0.20 0.83 -0.51 4.01 4.65 2bdyA1 ASP 229 H 0.07 0.57 0.23 -0.55 8.40 8.72 2bdyA1 ASP 229 HA 0.10 0.04 0.51 -0.75 4.63 4.52 2bdyA1 ASP 229 HB2 0.05 0.02 -0.28 -0.04 2.71 2.45 2bdyA1 ASP 229 HB3 0.05 0.03 -0.11 -0.04 2.70 2.63 2bdyA1 ALA 230 H 0.11 0.07 0.05 -0.55 8.40 8.09 2bdyA1 ALA 230 HA 0.08 0.19 0.65 -0.75 4.34 4.51 2bdyA1 ALA 230 HB3 0.09 -0.01 -0.04 -0.04 1.41 1.41 2bdyA1 CYS 231 H 0.07 0.21 0.03 -0.55 8.50 8.26 2bdyA1 CYS 231 HA 0.06 0.11 0.43 -0.75 4.58 4.44 2bdyA1 CYS 231 HB2 0.05 0.02 -0.64 -0.04 2.97 2.36 2bdyA1 CYS 231 HB3 0.06 0.23 -0.24 -0.04 2.97 2.99 2bdyA1 GLU 232 H 0.07 0.18 0.05 -0.55 8.60 8.36 2bdyA1 GLU 232 HA 0.12 -0.00 0.48 -0.75 4.29 4.13 2bdyA1 GLU 232 HB2 0.06 0.03 0.13 -0.04 2.09 2.28 2bdyA1 GLU 232 HB3 0.06 0.05 0.10 -0.04 1.99 2.16 2bdyA1 GLU 232 HG2 0.07 0.04 -0.24 -0.04 2.34 2.18 2bdyA1 GLU 232 HG3 0.08 -0.02 0.06 -0.04 2.34 2.42 2bdyA1 GLY 233 H 0.14 0.14 0.20 -0.55 8.43 8.36 2bdyA1 GLY 233 HA2 0.13 0.15 0.28 -0.51 4.01 4.06 2bdyA1 GLY 233 HA3 0.12 0.16 0.60 -0.51 4.01 4.38 2bdyA1 ASP 234 H 0.12 0.59 -0.23 -0.55 8.40 8.33 2bdyA1 ASP 234 HA 0.13 0.06 0.67 -0.75 4.63 4.73 2bdyA1 ASP 234 HB2 0.10 0.08 0.09 -0.04 2.71 2.93 2bdyA1 ASP 234 HB3 0.10 -0.02 0.03 -0.04 2.70 2.76 2bdyA1 SER 235 H 0.15 -0.00 -0.09 -0.55 8.46 7.98 2bdyA1 SER 235 HA 0.15 0.06 0.29 -0.75 4.49 4.24 2bdyA1 SER 235 HB2 0.17 0.03 0.08 -0.04 3.95 4.19 2bdyA1 SER 235 HB3 0.03 0.01 -0.01 -0.04 3.93 3.92 2bdyA1 GLY 236 H 0.08 0.57 0.33 -0.55 8.43 8.87 2bdyA1 GLY 236 HA2 0.05 -0.15 0.41 -0.51 4.01 3.81 2bdyA1 GLY 236 HA3 0.05 0.27 0.58 -0.51 4.01 4.39 2bdyA1 GLY 237 H 0.13 0.41 -0.24 -0.55 8.43 8.18 2bdyA1 GLY 237 HA2 0.14 0.10 0.50 -0.51 4.01 4.24 2bdyA1 GLY 237 HA3 0.12 0.18 0.44 -0.51 4.01 4.24 2bdyA1 PRO 238 HA 0.19 0.23 0.64 -0.51 4.44 4.99 2bdyA1 PRO 238 HB2 0.12 -0.02 -0.09 -0.04 2.28 2.26 2bdyA1 PRO 238 HB3 0.14 0.03 0.02 -0.04 2.02 2.17 2bdyA1 PRO 238 HG2 0.18 -0.02 0.13 -0.04 2.03 2.28 2bdyA1 PRO 238 HG3 0.31 0.03 0.06 -0.04 2.03 2.38 2bdyA1 PRO 238 HD2 0.09 0.16 0.32 -0.04 3.68 4.22 2bdyA1 PRO 238 HD3 0.15 0.26 0.27 -0.04 3.65 4.29 2bdyA1 PHE 239 H 0.31 0.61 0.15 -0.55 8.34 8.86 2bdyA1 PHE 239 HA 0.03 0.34 0.68 -0.75 4.62 4.92 2bdyA1 PHE 239 HB2 -0.20 0.01 -0.13 -0.04 3.15 2.80 2bdyA1 PHE 239 HB3 0.05 -0.18 0.09 -0.04 3.06 2.99 2bdyA1 PHE 239 HD2 -0.32 -0.09 -0.25 -0.04 7.28 6.57 2bdyA1 PHE 239 HE2 -0.14 0.04 -0.24 -0.04 7.38 7.01 2bdyA1 PHE 239 HZ -0.03 0.08 -0.10 -0.04 7.32 7.23 2bdyA1 VAL 240 H -0.15 0.67 0.29 -0.55 8.24 8.50 2bdyA1 VAL 240 HA 0.14 0.20 1.27 -0.75 4.13 5.00 2bdyA1 VAL 240 HB 0.28 0.00 0.01 -0.04 2.12 2.38 2bdyA1 VAL 240 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.66 2bdyA1 VAL 240 HG23 0.20 0.04 -0.08 -0.04 0.95 1.06 2bdyA1 MET 241 H 0.21 0.61 0.42 -0.55 8.47 9.16 2bdyA1 MET 241 HA 0.12 0.15 0.84 -0.75 4.52 4.89 2bdyA1 MET 241 HB2 0.03 -0.07 0.00 -0.04 2.15 2.08 2bdyA1 MET 241 HB3 -0.00 0.11 0.00 -0.04 2.03 2.10 2bdyA1 MET 241 HG2 0.07 0.14 -0.08 -0.04 2.63 2.73 2bdyA1 MET 241 HG3 0.14 -0.17 -0.45 -0.04 2.56 2.04 2bdyA1 MET 241 HE3 0.07 0.11 -0.17 -0.04 2.10 2.06 2bdyA1 LYS 242 H -0.22 0.22 0.10 -0.55 8.42 7.97 2bdyA1 LYS 242 HA -0.73 0.20 0.87 -0.75 4.32 3.91 2bdyA1 LYS 242 HB2 -2.89 -0.05 -0.03 -0.04 1.87 -1.13 2bdyA1 LYS 242 HB3 -0.74 -0.01 0.09 -0.04 1.79 1.09 2bdyA1 LYS 242 HG2 -0.47 0.08 -0.36 -0.04 1.46 0.67 2bdyA1 LYS 242 HG3 -1.04 0.05 -0.36 -0.04 1.46 0.07 2bdyA1 LYS 242 HD2 -0.59 -0.05 -0.06 -0.04 1.69 0.95 2bdyA1 LYS 242 HD3 -0.39 -0.06 -0.07 -0.04 1.68 1.11 2bdyA1 LYS 242 HE2 -0.15 -0.01 -0.06 -0.04 2.99 2.72 2bdyA1 LYS 242 HE3 -0.19 0.21 -0.05 -0.04 2.99 2.92 2bdyA1 SER 243 H -0.07 0.69 0.23 -0.55 8.46 8.77 2bdyA1 SER 243 HA -0.13 0.14 0.42 -0.75 4.49 4.17 2bdyA1 SER 243 HB2 0.12 0.07 0.10 -0.04 3.95 4.21 2bdyA1 SER 243 HB3 0.18 -0.05 0.21 -0.04 3.93 4.22 2bdyA1 PRO 244 HA -0.18 0.13 0.62 -0.51 4.44 4.50 2bdyA1 PRO 244 HB2 -0.37 0.05 0.09 -0.04 2.28 2.00 2bdyA1 PRO 244 HB3 -0.14 0.07 0.15 -0.04 2.02 2.06 2bdyA1 PRO 244 HG2 -1.23 -0.00 0.03 -0.04 2.03 0.79 2bdyA1 PRO 244 HG3 -0.36 0.13 0.10 -0.04 2.03 1.86 2bdyA1 PRO 244 HD2 -0.38 -0.01 0.23 -0.04 3.68 3.47 2bdyA1 PRO 244 HD3 -0.33 0.29 0.25 -0.04 3.65 3.81 2bdyA1 PHE 245 H -0.15 -0.02 -0.25 -0.55 8.34 7.37 2bdyA1 PHE 245 HA -0.03 0.20 0.59 -0.75 4.62 4.62 2bdyA1 PHE 245 HB2 -0.05 -0.07 0.03 -0.04 3.15 3.03 2bdyA1 PHE 245 HB3 -0.03 0.04 0.02 -0.04 3.06 3.04 2bdyA1 PHE 245 HD2 -0.08 -0.02 0.00 -0.04 7.28 7.15 2bdyA1 PHE 245 HE2 -0.09 0.03 -0.03 -0.04 7.38 7.25 2bdyA1 PHE 245 HZ -0.05 0.06 -0.03 -0.04 7.32 7.26 2bdyA1 ASN 246 H 0.10 -0.04 -0.10 -0.55 8.53 7.95 2bdyA1 ASN 246 HA 0.06 0.31 0.88 -0.75 4.76 5.25 2bdyA1 ASN 246 HB2 0.07 0.08 0.10 -0.04 2.88 3.10 2bdyA1 ASN 246 HB3 0.10 0.01 -0.18 -0.04 2.79 2.68 2bdyA1 ASN 246 HD21 0.35 -0.03 -0.06 -0.04 7.03 7.26 2bdyA1 ASN 246 HD22 0.14 0.05 -0.05 -0.04 7.74 7.84 2bdyA1 ASN 247 H -0.02 0.19 -0.13 -0.55 8.53 8.02 2bdyA1 ASN 247 HA -0.12 0.17 0.27 -0.75 4.76 4.33 2bdyA1 ASN 247 HB2 0.00 0.15 -0.10 -0.04 2.88 2.89 2bdyA1 ASN 247 HB3 -0.02 -0.06 0.20 -0.04 2.79 2.88 2bdyA1 ASN 247 HD21 -0.02 0.00 -0.08 -0.04 7.03 6.89 2bdyA1 ASN 247 HD22 0.00 0.02 -0.10 -0.04 7.74 7.62 2bdyA1 ARG 248 H 0.01 -0.08 -0.24 -0.55 8.46 7.59 2bdyA1 ARG 248 HA 0.02 0.36 0.86 -0.75 4.34 4.82 2bdyA1 ARG 248 HB2 -0.07 -0.19 -0.05 -0.04 1.90 1.55 2bdyA1 ARG 248 HB3 -0.24 0.07 -0.05 -0.04 1.80 1.54 2bdyA1 ARG 248 HG2 0.02 0.11 -0.14 -0.04 1.67 1.61 2bdyA1 ARG 248 HG3 0.03 0.12 -0.22 -0.04 1.67 1.56 2bdyA1 ARG 248 HD2 0.03 -0.17 -0.08 -0.04 3.22 2.96 2bdyA1 ARG 248 HD3 -0.07 0.12 -0.09 -0.04 3.22 3.14 2bdyA1 TRP 249 H 0.23 0.59 0.39 -0.55 7.97 8.62 2bdyA1 TRP 249 HA -0.04 0.22 1.00 -0.75 4.62 5.05 2bdyA1 TRP 249 HB2 -0.49 -0.05 0.21 -0.04 3.23 2.86 2bdyA1 TRP 249 HB3 -0.32 -0.02 -0.01 -0.04 3.23 2.84 2bdyA1 TRP 249 HD1 0.23 0.34 0.18 -0.04 7.22 7.93 2bdyA1 TRP 249 HE1 0.10 -0.05 0.04 -0.04 10.20 10.26 2bdyA1 TRP 249 HE3 0.04 -0.02 -0.32 -0.04 7.59 7.25 2bdyA1 TRP 249 HZ2 -0.03 -0.08 -0.00 -0.04 7.44 7.29 2bdyA1 TRP 249 HZ3 0.00 0.04 -0.21 -0.04 7.13 6.92 2bdyA1 TRP 249 HH2 -0.03 -0.05 -0.07 -0.04 7.19 6.99 2bdyA1 TYR 250 H 0.20 0.65 0.41 -0.55 8.29 9.00 2bdyA1 TYR 250 HA -0.07 0.24 0.78 -0.75 4.56 4.77 2bdyA1 TYR 250 HB2 -0.03 0.03 0.05 -0.04 3.06 3.07 2bdyA1 TYR 250 HB3 -0.01 -0.01 -0.22 -0.04 2.98 2.71 2bdyA1 TYR 250 HD2 -0.04 0.04 -0.43 -0.04 7.15 6.68 2bdyA1 TYR 250 HE2 -0.01 0.02 -0.11 -0.04 6.85 6.70 2bdyA1 GLN 251 H 0.04 0.72 0.26 -0.55 8.47 8.95 2bdyA1 GLN 251 HA 0.09 0.15 0.99 -0.75 4.36 4.84 2bdyA1 GLN 251 HB2 -0.08 -0.03 0.00 -0.04 2.15 1.99 2bdyA1 GLN 251 HB3 0.03 0.03 0.15 -0.04 2.02 2.19 2bdyA1 GLN 251 HG2 0.15 -0.07 -0.27 -0.04 2.40 2.17 2bdyA1 GLN 251 HG3 0.14 0.04 0.05 -0.04 2.39 2.58 2bdyA1 GLN 251 HE21 0.14 0.03 -0.16 -0.04 6.97 6.95 2bdyA1 GLN 251 HE22 0.17 0.32 -0.02 -0.04 7.69 8.12 2bdyA1 MET 252 H 0.25 0.49 0.39 -0.55 8.47 9.06 2bdyA1 MET 252 HA 0.14 0.05 0.69 -0.75 4.52 4.65 2bdyA1 MET 252 HB2 0.28 0.06 -0.06 -0.04 2.15 2.39 2bdyA1 MET 252 HB3 -0.09 -0.05 0.02 -0.04 2.03 1.86 2bdyA1 MET 252 HG2 0.16 0.05 -0.08 -0.04 2.63 2.72 2bdyA1 MET 252 HG3 0.00 0.05 -0.15 -0.04 2.56 2.43 2bdyA1 MET 252 HE3 -0.07 -0.02 -0.08 -0.04 2.10 1.89 2bdyA1 GLY 253 H 0.35 0.45 0.26 -0.55 8.43 8.95 2bdyA1 GLY 253 HA2 0.26 0.50 0.99 -0.51 4.01 5.25 2bdyA1 GLY 253 HA3 0.19 -0.03 0.21 -0.51 4.01 3.87 2bdyA1 ILE 254 H 0.15 0.29 0.25 -0.55 8.25 8.38 2bdyA1 ILE 254 HA 0.20 0.35 0.77 -0.75 4.18 4.75 2bdyA1 ILE 254 HB 0.12 -0.11 0.10 -0.04 1.89 1.96 2bdyA1 ILE 254 HG12 0.15 0.11 -0.19 -0.04 1.49 1.52 2bdyA1 ILE 254 HG13 0.17 -0.11 -0.45 -0.04 1.21 0.78 2bdyA1 ILE 254 HG23 0.11 0.09 -0.28 -0.04 0.93 0.81 2bdyA1 ILE 254 HD13 0.14 0.02 -0.09 -0.04 0.88 0.91 2bdyA1 VAL 255 H 0.21 0.73 0.07 -0.55 8.24 8.70 2bdyA1 VAL 255 HA -0.13 0.04 0.37 -0.75 4.13 3.66 2bdyA1 VAL 255 HB 0.12 -0.14 0.13 -0.04 2.12 2.19 2bdyA1 VAL 255 HG13 0.03 -0.01 -0.33 -0.04 0.97 0.61 2bdyA1 VAL 255 HG23 0.26 0.07 -0.15 -0.04 0.95 1.09 2bdyA1 SER 256 H -0.28 0.49 0.43 -0.55 8.46 8.56 2bdyA1 SER 256 HA 0.29 0.08 0.96 -0.75 4.49 5.07 2bdyA1 SER 256 HB2 0.10 -0.06 0.08 -0.04 3.95 4.04 2bdyA1 SER 256 HB3 -0.01 0.01 0.03 -0.04 3.93 3.92 2bdyA1 TRP 257 H -0.28 0.37 0.30 -0.55 7.97 7.82 2bdyA1 TRP 257 HA -0.04 0.18 0.81 -0.75 4.62 4.82 2bdyA1 TRP 257 HB2 -0.09 -0.00 0.07 -0.04 3.23 3.17 2bdyA1 TRP 257 HB3 -0.15 0.08 -0.24 -0.04 3.23 2.88 2bdyA1 TRP 257 HD1 -0.04 -0.07 -0.14 -0.04 7.22 6.94 2bdyA1 TRP 257 HE1 -0.09 -0.02 -0.09 -0.04 10.20 9.96 2bdyA1 TRP 257 HE3 -0.09 -0.00 -0.23 -0.04 7.59 7.23 2bdyA1 TRP 257 HZ2 -0.71 -0.02 -0.15 -0.04 7.44 6.51 2bdyA1 TRP 257 HZ3 -0.25 -0.01 -0.09 -0.04 7.13 6.74 2bdyA1 TRP 257 HH2 -0.85 0.04 -0.14 -0.04 7.19 6.19 2bdyA1 GLY 258 H 0.35 0.36 0.23 -0.55 8.43 8.82 2bdyA1 GLY 258 HA2 0.14 0.10 0.52 -0.51 4.01 4.26 2bdyA1 GLY 258 HA3 0.07 0.10 0.31 -0.51 4.01 3.98 2bdyA1 GLU 259 H 0.17 0.23 0.09 -0.55 8.60 8.55 2bdyA1 GLU 259 HA 0.15 0.07 0.74 -0.75 4.29 4.49 2bdyA1 GLU 259 HB2 0.13 0.04 0.20 -0.04 2.09 2.43 2bdyA1 GLU 259 HB3 0.11 0.01 0.08 -0.04 1.99 2.14 2bdyA1 GLU 259 HG2 0.17 0.02 -0.02 -0.04 2.34 2.46 2bdyA1 GLU 259 HG3 0.35 -0.08 -0.05 -0.04 2.34 2.52 2bdyA1 GLY 260 H 0.09 0.12 0.14 -0.55 8.43 8.23 2bdyA1 GLY 260 HA2 0.06 0.04 0.30 -0.51 4.01 3.90 2bdyA1 GLY 260 HA3 0.05 0.05 0.51 -0.51 4.01 4.11 2bdyA1 CYS 261 H 0.04 0.21 0.07 -0.55 8.50 8.27 2bdyA1 CYS 261 HA 0.04 0.19 0.71 -0.75 4.58 4.76 2bdyA1 CYS 261 HB2 0.04 -0.12 -0.05 -0.04 2.97 2.80 2bdyA1 CYS 261 HB3 0.04 0.16 -0.18 -0.04 2.97 2.95 2bdyA1 ASP 262 H 0.02 0.21 -0.01 -0.55 8.40 8.07 2bdyA1 ASP 262 HA 0.01 0.12 0.16 -0.75 4.63 4.17 2bdyA1 ASP 262 HB2 0.03 -0.02 -0.30 -0.04 2.71 2.38 2bdyA1 ASP 262 HB3 0.02 0.12 -0.01 -0.04 2.70 2.80 2bdyA1 ARG 263 H -0.00 0.02 -0.39 -0.55 8.46 7.54 2bdyA1 ARG 263 HA -0.00 0.06 0.64 -0.75 4.34 4.28 2bdyA1 ARG 263 HB2 -0.00 0.02 -0.01 -0.04 1.90 1.87 2bdyA1 ARG 263 HB3 -0.00 0.11 -0.02 -0.04 1.80 1.85 2bdyA1 ARG 263 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 2bdyA1 ARG 263 HG3 0.02 -0.13 -0.09 -0.04 1.67 1.43 2bdyA1 ARG 263 HD2 0.03 0.10 -0.07 -0.04 3.22 3.24 2bdyA1 ARG 263 HD3 0.02 0.01 -0.02 -0.04 3.22 3.18 2bdyA1 ASP 264 H -0.01 0.09 0.16 -0.55 8.40 8.09 2bdyA1 ASP 264 HA -0.04 0.09 0.50 -0.75 4.63 4.42 2bdyA1 ASP 264 HB2 -0.00 -0.03 0.14 -0.04 2.71 2.78 2bdyA1 ASP 264 HB3 -0.00 -0.01 0.01 -0.04 2.70 2.65 2bdyA1 GLY 265 H -0.10 0.13 0.19 -0.55 8.43 8.10 2bdyA1 GLY 265 HA2 -0.04 -0.05 0.36 -0.51 4.01 3.77 2bdyA1 GLY 265 HA3 -0.01 0.06 0.44 -0.51 4.01 3.99 2bdyA1 LYS 266 H -0.21 0.41 -0.51 -0.55 8.42 7.56 2bdyA1 LYS 266 HA -0.05 0.20 0.89 -0.75 4.32 4.60 2bdyA1 LYS 266 HB2 -0.06 -0.02 -0.05 -0.04 1.87 1.71 2bdyA1 LYS 266 HB3 0.03 -0.07 0.08 -0.04 1.79 1.78 2bdyA1 LYS 266 HG2 -0.00 0.05 -0.26 -0.04 1.46 1.21 2bdyA1 LYS 266 HG3 0.04 -0.02 -0.02 -0.04 1.46 1.41 2bdyA1 LYS 266 HD2 0.12 -0.09 0.11 -0.04 1.69 1.79 2bdyA1 LYS 266 HD3 0.07 0.21 0.01 -0.04 1.68 1.94 2bdyA1 LYS 266 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.96 2bdyA1 LYS 266 HE3 0.06 -0.11 0.00 -0.04 2.99 2.91 2bdyA1 TYR 267 H 0.11 0.21 0.16 -0.55 8.29 8.22 2bdyA1 TYR 267 HA -0.04 0.21 0.81 -0.75 4.56 4.78 2bdyA1 TYR 267 HB2 -0.26 -0.05 -0.10 -0.04 3.06 2.61 2bdyA1 TYR 267 HB3 -0.24 0.03 -0.06 -0.04 2.98 2.66 2bdyA1 TYR 267 HD2 -0.00 0.02 -0.33 -0.04 7.15 6.80 2bdyA1 TYR 267 HE2 0.03 0.06 -0.43 -0.04 6.85 6.47 2bdyA1 GLY 268 H 0.03 0.51 0.32 -0.55 8.43 8.75 2bdyA1 GLY 268 HA2 -0.17 0.15 0.92 -0.51 4.01 4.40 2bdyA1 GLY 268 HA3 -0.14 -0.04 0.39 -0.51 4.01 3.71 2bdyA1 PHE 269 H -0.52 0.79 0.45 -0.55 8.34 8.51 2bdyA1 PHE 269 HA -0.54 0.29 1.07 -0.75 4.62 4.69 2bdyA1 PHE 269 HB2 -2.32 0.03 0.11 -0.04 3.15 0.93 2bdyA1 PHE 269 HB3 -1.08 -0.05 0.01 -0.04 3.06 1.90 2bdyA1 PHE 269 HD2 -0.64 0.03 -0.15 -0.04 7.28 6.48 2bdyA1 PHE 269 HE2 -0.07 -0.01 -0.16 -0.04 7.38 7.10 2bdyA1 PHE 269 HZ 0.01 0.17 -0.16 -0.04 7.32 7.30 2bdyA1 TYR 270 H -0.43 0.70 0.41 -0.55 8.29 8.42 2bdyA1 TYR 270 HA -0.23 0.22 1.04 -0.75 4.56 4.83 2bdyA1 TYR 270 HB2 -1.93 0.01 -0.07 -0.04 3.06 1.02 2bdyA1 TYR 270 HB3 -0.57 -0.09 -0.09 -0.04 2.98 2.18 2bdyA1 TYR 270 HD2 -0.40 0.05 -0.41 -0.04 7.15 6.35 2bdyA1 TYR 270 HE2 -0.03 0.05 -0.21 -0.04 6.85 6.63 2bdyA1 THR 271 H 0.03 0.53 0.34 -0.55 8.28 8.64 2bdyA1 THR 271 HA 0.10 0.16 0.70 -0.75 4.39 4.60 2bdyA1 THR 271 HB 0.12 -0.10 0.13 -0.04 4.32 4.43 2bdyA1 THR 271 HG23 0.10 -0.01 -0.18 -0.04 1.22 1.09 2bdyA1 HIS 272 H 0.24 0.64 0.17 -0.55 8.41 8.92 2bdyA1 HIS 272 HA 0.36 0.19 0.56 -0.75 4.63 4.99 2bdyA1 HIS 272 HB2 0.23 0.04 -0.33 -0.04 3.26 3.16 2bdyA1 HIS 272 HB3 0.13 -0.10 0.17 -0.04 3.20 3.35 2bdyA1 HIS 272 HD2 0.15 0.16 -0.04 -0.04 6.97 7.19 2bdyA1 HIS 272 HE1 0.22 -0.03 -0.03 -0.04 7.75 7.87 2bdyA1 VAL 273 H 0.27 0.73 0.25 -0.55 8.24 8.95 2bdyA1 VAL 273 HA 0.20 0.01 0.14 -0.75 4.13 3.73 2bdyA1 VAL 273 HB 0.21 0.12 0.03 -0.04 2.12 2.43 2bdyA1 VAL 273 HG13 0.17 -0.00 -0.13 -0.04 0.97 0.96 2bdyA1 VAL 273 HG23 0.19 0.03 -0.31 -0.04 0.95 0.82 2bdyA1 PHE 274 H 0.43 0.18 -0.07 -0.55 8.34 8.34 2bdyA1 PHE 274 HA 0.12 0.13 0.26 -0.75 4.62 4.37 2bdyA1 PHE 274 HB2 0.09 0.04 0.02 -0.04 3.15 3.26 2bdyA1 PHE 274 HB3 0.28 0.01 0.04 -0.04 3.06 3.34 2bdyA1 PHE 274 HD2 0.05 0.14 -0.14 -0.04 7.28 7.29 2bdyA1 PHE 274 HE2 -0.00 0.00 -0.06 -0.04 7.38 7.28 2bdyA1 PHE 274 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.25 2bdyA1 ARG 275 H 0.23 0.16 -0.31 -0.55 8.46 7.99 2bdyA1 ARG 275 HA -0.35 0.04 0.33 -0.75 4.34 3.60 2bdyA1 ARG 275 HB2 -0.14 0.15 0.08 -0.04 1.90 1.95 2bdyA1 ARG 275 HB3 -0.16 -0.06 0.02 -0.04 1.80 1.56 2bdyA1 ARG 275 HG2 -0.49 -0.08 0.01 -0.04 1.67 1.06 2bdyA1 ARG 275 HG3 -1.39 0.10 0.08 -0.04 1.67 0.42 2bdyA1 ARG 275 HD2 -0.16 -0.04 0.01 -0.04 3.22 2.99 2bdyA1 ARG 275 HD3 -0.28 0.15 0.04 -0.04 3.22 3.09 2bdyA1 LEU 276 H 0.03 0.43 -0.52 -0.55 8.37 7.76 2bdyA1 LEU 276 HA 0.08 0.10 0.84 -0.75 4.35 4.61 2bdyA1 LEU 276 HB2 0.15 0.13 0.02 -0.04 1.64 1.90 2bdyA1 LEU 276 HB3 0.23 -0.09 0.12 -0.04 1.64 1.86 2bdyA1 LEU 276 HG 0.03 0.03 -0.19 -0.04 1.64 1.47 2bdyA1 LEU 276 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 2bdyA1 LEU 276 HD23 -0.11 0.00 -0.03 -0.04 0.89 0.72 2bdyA1 LYS 277 H -0.17 0.57 -0.17 -0.55 8.42 8.09 2bdyA1 LYS 277 HA 0.06 0.05 0.22 -0.75 4.32 3.89 2bdyA1 LYS 277 HB2 -0.03 0.10 0.15 -0.04 1.87 2.05 2bdyA1 LYS 277 HB3 -0.16 -0.01 0.08 -0.04 1.79 1.66 2bdyA1 LYS 277 HG2 0.00 -0.08 -0.06 -0.04 1.46 1.29 2bdyA1 LYS 277 HG3 0.04 -0.03 0.02 -0.04 1.46 1.46 2bdyA1 LYS 277 HD2 0.19 0.07 -0.05 -0.04 1.69 1.86 2bdyA1 LYS 277 HD3 0.19 -0.04 0.00 -0.04 1.68 1.80 2bdyA1 LYS 277 HE2 0.04 -0.06 -0.06 -0.04 2.99 2.87 2bdyA1 LYS 277 HE3 0.08 -0.04 -0.11 -0.04 2.99 2.88 2bdyA1 LYS 278 H -0.07 0.19 -0.15 -0.55 8.42 7.83 2bdyA1 LYS 278 HA -0.04 0.08 0.46 -0.75 4.32 4.07 2bdyA1 LYS 278 HB2 0.01 0.02 0.06 -0.04 1.87 1.91 2bdyA1 LYS 278 HB3 0.01 0.04 -0.03 -0.04 1.79 1.77 2bdyA1 LYS 278 HG2 -0.03 0.00 0.04 -0.04 1.46 1.42 2bdyA1 LYS 278 HG3 -0.08 0.02 0.04 -0.04 1.46 1.40 2bdyA1 LYS 278 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 2bdyA1 LYS 278 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2bdyA1 LYS 278 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2bdyA1 LYS 278 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 2bdyA1 TRP 279 H 0.24 0.17 -0.29 -0.55 7.97 7.54 2bdyA1 TRP 279 HA -0.09 0.06 0.44 -0.75 4.62 4.29 2bdyA1 TRP 279 HB2 -0.04 -0.03 0.08 -0.04 3.23 3.19 2bdyA1 TRP 279 HB3 0.04 0.18 0.11 -0.04 3.23 3.52 2bdyA1 TRP 279 HD1 -0.24 0.01 0.03 -0.04 7.22 6.97 2bdyA1 TRP 279 HE1 -0.13 0.07 -0.03 -0.04 10.20 10.07 2bdyA1 TRP 279 HE3 0.06 0.08 -0.15 -0.04 7.59 7.55 2bdyA1 TRP 279 HZ2 0.10 0.05 -0.52 -0.04 7.44 7.03 2bdyA1 TRP 279 HZ3 0.08 -0.00 -0.26 -0.04 7.13 6.90 2bdyA1 TRP 279 HH2 0.13 0.02 -0.16 -0.04 7.19 7.13 2bdyA1 ILE 280 H 0.15 0.40 -0.11 -0.55 8.25 8.13 2bdyA1 ILE 280 HA -0.69 0.01 0.33 -0.75 4.18 3.08 2bdyA1 ILE 280 HB -0.05 0.13 0.14 -0.04 1.89 2.07 2bdyA1 ILE 280 HG12 0.19 -0.04 -0.05 -0.04 1.49 1.55 2bdyA1 ILE 280 HG13 0.34 0.15 -0.01 -0.04 1.21 1.65 2bdyA1 ILE 280 HG23 -0.19 -0.01 -0.16 -0.04 0.93 0.53 2bdyA1 ILE 280 HD13 0.13 -0.01 -0.10 -0.04 0.88 0.87 2bdyA1 GLN 281 H -0.16 0.58 -0.19 -0.55 8.47 8.15 2bdyA1 GLN 281 HA -0.27 0.01 0.35 -0.75 4.36 3.70 2bdyA1 GLN 281 HB2 -0.10 0.06 0.10 -0.04 2.15 2.16 2bdyA1 GLN 281 HB3 -0.11 0.06 0.07 -0.04 2.02 2.00 2bdyA1 GLN 281 HG2 -0.07 -0.02 -0.01 -0.04 2.40 2.26 2bdyA1 GLN 281 HG3 -0.12 -0.02 -0.03 -0.04 2.39 2.18 2bdyA1 GLN 281 HE21 -0.13 0.02 -0.02 -0.04 6.97 6.80 2bdyA1 GLN 281 HE22 -0.14 -0.02 0.01 -0.04 7.69 7.50 2bdyA1 LYS 282 H -0.25 0.46 -0.21 -0.55 8.42 7.86 2bdyA1 LYS 282 HA -0.17 -0.00 0.37 -0.75 4.32 3.77 2bdyA1 LYS 282 HB2 -0.14 0.15 0.18 -0.04 1.87 2.02 2bdyA1 LYS 282 HB3 -0.31 0.05 0.09 -0.04 1.79 1.58 2bdyA1 LYS 282 HG2 -0.10 0.03 -0.00 -0.04 1.46 1.34 2bdyA1 LYS 282 HG3 -0.06 -0.04 0.02 -0.04 1.46 1.33 2bdyA1 LYS 282 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 2bdyA1 LYS 282 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 2bdyA1 LYS 282 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2bdyA1 LYS 282 HE3 -0.05 0.06 -0.09 -0.04 2.99 2.86 2bdyA1 VAL 283 H -0.72 0.51 -0.19 -0.55 8.24 7.29 2bdyA1 VAL 283 HA -0.47 0.06 0.38 -0.75 4.13 3.35 2bdyA1 VAL 283 HB -1.07 0.11 0.10 -0.04 2.12 1.22 2bdyA1 VAL 283 HG13 -1.00 -0.02 -0.20 -0.04 0.97 -0.29 2bdyA1 VAL 283 HG23 -1.12 0.01 -0.03 -0.04 0.95 -0.23 2bdyA1 ILE 284 H -0.66 0.45 -0.14 -0.55 8.25 7.35 2bdyA1 ILE 284 HA -0.94 0.03 0.36 -0.75 4.18 2.87 2bdyA1 ILE 284 HB -0.51 0.04 0.13 -0.04 1.89 1.51 2bdyA1 ILE 284 HG12 -2.30 -0.06 -0.05 -0.04 1.49 -0.96 2bdyA1 ILE 284 HG13 -1.30 0.03 -0.01 -0.04 1.21 -0.11 2bdyA1 ILE 284 HG23 -0.35 -0.02 -0.13 -0.04 0.93 0.39 2bdyA1 ILE 284 HD13 -0.51 -0.02 -0.11 -0.04 0.88 0.19 2bdyA1 ASP 285 H -0.28 0.67 -0.08 -0.55 8.40 8.16 2bdyA1 ASP 285 HA -0.09 -0.02 0.45 -0.75 4.63 4.22 2bdyA1 ASP 285 HB2 -0.14 0.12 0.09 -0.04 2.71 2.74 2bdyA1 ASP 285 HB3 -0.08 -0.09 0.02 -0.04 2.70 2.52 2bdyA1 GLN 286 H -0.20 0.28 -0.64 -0.55 8.47 7.37 2bdyA1 GLN 286 HA -0.10 0.10 0.14 -0.75 4.36 3.75 2bdyA1 GLN 286 HB2 0.01 0.14 -0.44 -0.04 2.15 1.82 2bdyA1 GLN 286 HB3 0.02 -0.10 0.07 -0.04 2.02 1.97 2bdyA1 GLN 286 HG2 0.09 -0.12 -0.00 -0.04 2.40 2.33 2bdyA1 GLN 286 HG3 -0.00 0.29 0.03 -0.04 2.39 2.67 2bdyA1 GLN 286 HE21 0.24 -0.12 -0.02 -0.04 6.97 7.03 2bdyA1 GLN 286 HE22 0.09 0.24 -0.17 -0.04 7.69 7.80