============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 6 1.000 15.236 93.518 -2.653 -99.200 -91.000 TRP 8 1.040 10.020 97.273 -9.288 -99.200 -91.000 TRP6 8 1.020 12.101 96.450 -10.055 -99.200 -91.000 TRP 9 1.040 6.849 92.914 -9.588 -99.200 -91.000 TRP6 9 1.020 7.812 90.846 -10.170 -99.200 -91.000 TYR 24 0.840 8.650 77.937 -3.247 -99.200 -91.000 TYR 28 0.840 9.094 73.195 -4.581 -99.200 -91.000 PHE 63 1.000 19.384 90.269 -7.185 -99.200 -91.000 HIS 66 0.900 14.137 95.968 -15.157 -99.200 -91.000 TRP 75 1.040 22.704 92.975 -9.634 -99.200 -91.000 TRP6 75 1.020 23.457 93.663 -7.516 -99.200 -91.000 PHE 88 1.000 18.324 79.534 -18.220 -99.200 -91.000 TRP 93 1.040 13.706 76.436 -17.967 -99.200 -91.000 TRP6 93 1.020 14.586 77.244 -15.935 -99.200 -91.000 PHE 97 1.000 12.681 80.788 -20.699 -99.200 -91.000 TYR 107 0.840 29.684 89.387 -19.384 -99.200 -91.000 TRP 112 1.040 25.806 85.161 -16.233 -99.200 -91.000 TRP6 112 1.020 27.190 84.279 -14.545 -99.200 -91.000 HIS 119 0.900 5.301 93.904 -17.699 -99.200 -91.000 TRP 125 1.040 -1.346 101.814 -21.463 -99.200 -91.000 TRP6 125 1.020 -1.851 99.538 -21.906 -99.200 -91.000 TYR 126 0.840 -6.982 104.025 -27.486 -99.200 -91.000 TRP 134 1.040 -13.068 114.262 -24.870 -99.200 -91.000 TRP6 134 1.020 -11.487 112.873 -23.804 -99.200 -91.000 TRP 142 1.040 5.778 110.188 -31.020 -99.200 -91.000 TRP6 142 1.020 4.491 110.287 -29.039 -99.200 -91.000 PHE 145 1.000 0.301 112.546 -27.874 -99.200 -91.000 TRP 167 1.040 9.331 105.513 -12.607 -99.200 -91.000 TRP6 167 1.020 8.142 104.152 -14.125 -99.200 -91.000 HIS 171 0.900 7.655 103.302 -19.948 -99.200 -91.000 TRP 173 1.040 14.078 111.124 -24.469 -99.200 -91.000 TRP6 173 1.020 15.655 109.425 -24.907 -99.200 -91.000 TRP 186 1.040 16.046 101.860 -28.786 -99.200 -91.000 TRP6 186 1.020 15.798 103.567 -27.169 -99.200 -91.000 TRP 190 1.040 20.187 102.184 -26.472 -99.200 -91.000 TRP6 190 1.020 20.516 103.843 -24.816 -99.200 -91.000 PHE 196 1.000 22.398 109.009 -25.877 -99.200 -91.000 TRP 205 1.040 17.105 114.863 -25.826 -99.200 -91.000 TRP6 205 1.020 16.364 114.374 -23.630 -99.200 -91.000 PHE 208 1.000 10.460 113.971 -23.188 -99.200 -91.000 TRP 224 1.040 3.283 102.082 -12.190 -99.200 -91.000 TRP6 224 1.020 1.383 100.913 -12.924 -99.200 -91.000 PHE 238 1.000 -4.616 110.273 -26.886 -99.200 -91.000 TRP 244 1.040 4.122 99.028 -15.681 -99.200 -91.000 TRP6 244 1.020 6.077 98.638 -16.950 -99.200 -91.000 TYR 248 0.840 -4.070 100.779 -11.513 -99.200 -91.000 PHE 261 1.000 -7.841 98.036 -20.414 -99.200 -91.000 TRP 263 1.040 -4.312 96.871 -26.739 -99.200 -91.000 TRP6 263 1.020 -6.200 96.094 -25.560 -99.200 -91.000 PHE 273 1.000 6.559 93.254 -27.241 -99.200 -91.000 PHE 280 1.000 11.886 86.786 -9.150 -99.200 -91.000 TRP 295 1.040 11.316 82.351 -6.980 -99.200 -91.000 TRP6 295 1.020 8.996 82.654 -6.661 -99.200 -91.000 TYR 326 0.840 -1.036 84.876 -20.866 -99.200 -91.000 TYR 329 0.840 -1.652 94.360 -23.482 -99.200 -91.000 TRP 337 1.040 7.594 87.624 -27.359 -99.200 -91.000 TRP6 337 1.020 9.496 88.976 -26.991 -99.200 -91.000 HIS 348 0.900 10.703 100.212 -17.365 -99.200 -91.000 PHE 356 1.000 22.795 106.650 -20.821 -99.200 -91.000 PHE 360 1.000 17.882 109.527 -20.580 -99.200 -91.000 PHE 367 1.000 13.439 118.584 -23.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3bB1 MET 1 HA 0.02 -0.12 0.26 -0.75 4.52 3.93 2b3bB1 MET 1 HB2 0.04 0.35 0.17 -0.04 2.15 2.67 2b3bB1 MET 1 HB3 0.05 -0.06 -0.11 -0.04 2.03 1.87 2b3bB1 MET 1 HG2 0.03 0.01 0.04 -0.04 2.63 2.66 2b3bB1 MET 1 HG3 0.04 0.03 -0.06 -0.04 2.56 2.53 2b3bB1 MET 1 HE3 0.02 0.00 -0.01 -0.04 2.10 2.08 2b3bB1 LYS 2 H 0.01 0.14 0.17 -0.55 8.42 8.18 2b3bB1 LYS 2 HA 0.01 0.31 1.00 -0.75 4.32 4.89 2b3bB1 LYS 2 HB2 -0.01 -0.07 -0.03 -0.04 1.87 1.72 2b3bB1 LYS 2 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.72 2b3bB1 LYS 2 HG2 0.00 0.13 -0.14 -0.04 1.46 1.41 2b3bB1 LYS 2 HG3 0.00 -0.00 -0.23 -0.04 1.46 1.19 2b3bB1 LYS 2 HD2 -0.01 -0.05 -0.07 -0.04 1.69 1.51 2b3bB1 LYS 2 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.55 2b3bB1 LYS 2 HE2 0.00 0.04 -0.06 -0.04 2.99 2.92 2b3bB1 LYS 2 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.89 2b3bB1 LEU 3 H -0.05 0.65 0.28 -0.55 8.37 8.70 2b3bB1 LEU 3 HA -0.10 0.03 0.51 -0.75 4.35 4.04 2b3bB1 LEU 3 HB2 -0.11 0.08 -0.14 -0.04 1.64 1.43 2b3bB1 LEU 3 HB3 -0.22 0.02 -0.04 -0.04 1.64 1.36 2b3bB1 LEU 3 HG -0.46 -0.06 -0.46 -0.04 1.64 0.62 2b3bB1 LEU 3 HD13 -0.21 -0.03 -0.24 -0.04 0.93 0.41 2b3bB1 LEU 3 HD23 -0.88 0.02 -0.16 -0.04 0.89 -0.18 2b3bB1 GLU 4 H -0.11 0.14 0.13 -0.55 8.60 8.21 2b3bB1 GLU 4 HA -0.12 0.27 1.11 -0.75 4.29 4.79 2b3bB1 GLU 4 HB2 -0.05 0.04 0.06 -0.04 2.09 2.11 2b3bB1 GLU 4 HB3 -0.04 -0.17 0.26 -0.04 1.99 1.99 2b3bB1 GLU 4 HG2 0.01 0.02 -0.18 -0.04 2.34 2.14 2b3bB1 GLU 4 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 2b3bB1 ILE 5 H -0.22 0.66 0.32 -0.55 8.25 8.46 2b3bB1 ILE 5 HA -0.23 0.17 0.88 -0.75 4.18 4.25 2b3bB1 ILE 5 HB -0.37 -0.02 0.09 -0.04 1.89 1.55 2b3bB1 ILE 5 HG12 -1.43 0.03 -0.16 -0.04 1.49 -0.11 2b3bB1 ILE 5 HG13 -0.71 -0.05 -0.29 -0.04 1.21 0.12 2b3bB1 ILE 5 HG23 -0.38 -0.01 -0.22 -0.04 0.93 0.28 2b3bB1 ILE 5 HD13 -1.50 0.01 -0.13 -0.04 0.88 -0.78 2b3bB1 PHE 6 H 0.18 0.52 0.33 -0.55 8.34 8.82 2b3bB1 PHE 6 HA -0.03 0.45 0.95 -0.75 4.62 5.23 2b3bB1 PHE 6 HB2 -0.02 -0.01 0.04 -0.04 3.15 3.12 2b3bB1 PHE 6 HB3 0.08 0.01 0.29 -0.04 3.06 3.40 2b3bB1 PHE 6 HD2 -0.02 -0.05 -0.11 -0.04 7.28 7.06 2b3bB1 PHE 6 HE2 -0.03 -0.02 -0.11 -0.04 7.38 7.17 2b3bB1 PHE 6 HZ -0.05 0.02 0.04 -0.04 7.32 7.29 2b3bB1 SER 7 H -0.50 0.63 0.37 -0.55 8.46 8.41 2b3bB1 SER 7 HA -0.43 0.11 0.62 -0.75 4.49 4.03 2b3bB1 SER 7 HB2 -1.26 -0.06 0.13 -0.04 3.95 2.72 2b3bB1 SER 7 HB3 -0.24 0.15 -0.31 -0.04 3.93 3.49 2b3bB1 TRP 8 H -0.97 0.18 0.10 -0.55 7.97 6.74 2b3bB1 TRP 8 HA -0.25 0.23 0.90 -0.75 4.62 4.74 2b3bB1 TRP 8 HB2 -0.15 -0.01 0.31 -0.04 3.23 3.34 2b3bB1 TRP 8 HB3 -0.24 0.04 0.16 -0.04 3.23 3.14 2b3bB1 TRP 8 HD1 -0.10 -0.07 0.03 -0.04 7.22 7.04 2b3bB1 TRP 8 HE1 -0.33 -0.07 -0.01 -0.04 10.20 9.76 2b3bB1 TRP 8 HE3 -0.28 0.01 -0.08 -0.04 7.59 7.19 2b3bB1 TRP 8 HZ2 -0.18 -0.01 -0.16 -0.04 7.44 7.04 2b3bB1 TRP 8 HZ3 -0.24 0.21 -0.11 -0.04 7.13 6.95 2b3bB1 TRP 8 HH2 -0.68 0.01 -0.15 -0.04 7.19 6.33 2b3bB1 TRP 9 H -0.23 0.12 -0.29 -0.55 7.97 7.04 2b3bB1 TRP 9 HA -0.04 0.12 0.44 -0.75 4.62 4.39 2b3bB1 TRP 9 HB2 -0.06 0.00 0.02 -0.04 3.23 3.15 2b3bB1 TRP 9 HB3 -0.02 0.18 -0.08 -0.04 3.23 3.27 2b3bB1 TRP 9 HD1 -0.23 0.02 -0.17 -0.04 7.22 6.80 2b3bB1 TRP 9 HE1 -0.47 -0.04 -0.08 -0.04 10.20 9.57 2b3bB1 TRP 9 HE3 0.07 0.02 -0.06 -0.04 7.59 7.58 2b3bB1 TRP 9 HZ2 -0.26 -0.05 -0.07 -0.04 7.44 7.02 2b3bB1 TRP 9 HZ3 0.47 0.08 -0.10 -0.04 7.13 7.54 2b3bB1 TRP 9 HH2 -0.10 0.04 -0.12 -0.04 7.19 6.97 2b3bB1 ALA 10 H 0.19 0.42 -0.31 -0.55 8.40 8.15 2b3bB1 ALA 10 HA 0.09 0.19 0.46 -0.75 4.34 4.32 2b3bB1 ALA 10 HB3 0.06 -0.01 -0.10 -0.04 1.41 1.32 2b3bB1 GLY 11 H 0.05 0.20 0.11 -0.55 8.43 8.25 2b3bB1 GLY 11 HA2 0.04 0.14 0.34 -0.51 4.01 4.02 2b3bB1 GLY 11 HA3 0.04 -0.02 0.28 -0.51 4.01 3.80 2b3bB1 ASP 12 H 0.03 0.10 0.18 -0.55 8.40 8.17 2b3bB1 ASP 12 HA 0.07 0.17 0.40 -0.75 4.63 4.52 2b3bB1 ASP 12 HB2 0.17 0.09 0.15 -0.04 2.71 3.08 2b3bB1 ASP 12 HB3 0.08 0.04 0.12 -0.04 2.70 2.89 2b3bB1 GLU 13 H 0.13 0.37 -0.32 -0.55 8.60 8.23 2b3bB1 GLU 13 HA 0.17 0.17 0.75 -0.75 4.29 4.62 2b3bB1 GLU 13 HB2 0.28 0.08 -0.05 -0.04 2.09 2.36 2b3bB1 GLU 13 HB3 0.27 -0.08 0.06 -0.04 1.99 2.21 2b3bB1 GLU 13 HG2 0.47 0.05 -0.07 -0.04 2.34 2.76 2b3bB1 GLU 13 HG3 0.31 -0.03 0.01 -0.04 2.34 2.60 2b3bB1 GLY 14 H 0.09 0.58 -0.48 -0.55 8.43 8.08 2b3bB1 GLY 14 HA2 0.11 0.05 0.34 -0.51 4.01 4.01 2b3bB1 GLY 14 HA3 0.08 0.06 0.17 -0.51 4.01 3.81 2b3bB1 PRO 15 HA 0.01 0.03 0.27 -0.51 4.44 4.25 2b3bB1 PRO 15 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 2b3bB1 PRO 15 HB3 0.01 0.08 0.03 -0.04 2.02 2.10 2b3bB1 PRO 15 HG2 0.04 0.14 -0.01 -0.04 2.03 2.15 2b3bB1 PRO 15 HG3 0.03 0.03 0.01 -0.04 2.03 2.06 2b3bB1 PRO 15 HD2 0.05 0.21 -0.42 -0.04 3.68 3.48 2b3bB1 PRO 15 HD3 0.05 0.13 -0.03 -0.04 3.65 3.76 2b3bB1 ALA 16 H -0.08 0.18 -0.32 -0.55 8.40 7.64 2b3bB1 ALA 16 HA -0.07 0.17 0.47 -0.75 4.34 4.14 2b3bB1 ALA 16 HB3 -0.23 -0.01 -0.07 -0.04 1.41 1.06 2b3bB1 LEU 17 H -0.15 0.16 -0.12 -0.55 8.37 7.72 2b3bB1 LEU 17 HA 0.11 0.03 0.41 -0.75 4.35 4.15 2b3bB1 LEU 17 HB2 0.30 -0.07 0.05 -0.04 1.64 1.88 2b3bB1 LEU 17 HB3 0.16 0.14 0.09 -0.04 1.64 1.99 2b3bB1 LEU 17 HG 0.17 0.03 -0.36 -0.04 1.64 1.44 2b3bB1 LEU 17 HD13 0.45 -0.01 -0.07 -0.04 0.93 1.26 2b3bB1 LEU 17 HD23 0.28 -0.01 -0.14 -0.04 0.89 0.97 2b3bB1 GLU 18 H 0.04 0.70 -0.17 -0.55 8.60 8.63 2b3bB1 GLU 18 HA 0.07 -0.02 0.40 -0.75 4.29 3.99 2b3bB1 GLU 18 HB2 0.03 0.10 0.04 -0.04 2.09 2.22 2b3bB1 GLU 18 HB3 0.04 -0.01 -0.00 -0.04 1.99 1.98 2b3bB1 GLU 18 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.30 2b3bB1 GLU 18 HG3 0.06 -0.05 -0.04 -0.04 2.34 2.27 2b3bB1 ALA 19 H 0.02 0.62 -0.15 -0.55 8.40 8.35 2b3bB1 ALA 19 HA 0.04 0.00 0.44 -0.75 4.34 4.06 2b3bB1 ALA 19 HB3 -0.00 0.05 0.09 -0.04 1.41 1.50 2b3bB1 LEU 20 H 0.07 0.44 -0.15 -0.55 8.37 8.19 2b3bB1 LEU 20 HA 0.06 0.05 0.50 -0.75 4.35 4.21 2b3bB1 LEU 20 HB2 0.05 0.05 0.11 -0.04 1.64 1.80 2b3bB1 LEU 20 HB3 0.30 0.06 0.09 -0.04 1.64 2.04 2b3bB1 LEU 20 HG -0.29 -0.03 -0.11 -0.04 1.64 1.16 2b3bB1 LEU 20 HD13 -0.13 0.03 -0.02 -0.04 0.93 0.78 2b3bB1 LEU 20 HD23 -0.17 -0.02 -0.08 -0.04 0.89 0.59 2b3bB1 ILE 21 H 0.20 0.62 -0.12 -0.55 8.25 8.41 2b3bB1 ILE 21 HA 0.36 -0.01 0.38 -0.75 4.18 4.16 2b3bB1 ILE 21 HB 0.10 0.10 0.14 -0.04 1.89 2.19 2b3bB1 ILE 21 HG12 -0.19 -0.04 -0.06 -0.04 1.49 1.17 2b3bB1 ILE 21 HG13 0.15 0.05 -0.02 -0.04 1.21 1.34 2b3bB1 ILE 21 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 2b3bB1 ILE 21 HD13 -0.05 -0.03 -0.15 -0.04 0.88 0.62 2b3bB1 ARG 22 H 0.11 0.61 -0.12 -0.55 8.46 8.51 2b3bB1 ARG 22 HA 0.09 0.00 0.46 -0.75 4.34 4.14 2b3bB1 ARG 22 HB2 0.06 0.13 0.13 -0.04 1.90 2.18 2b3bB1 ARG 22 HB3 0.05 -0.04 -0.00 -0.04 1.80 1.76 2b3bB1 ARG 22 HG2 0.05 -0.06 0.03 -0.04 1.67 1.65 2b3bB1 ARG 22 HG3 0.05 0.20 0.04 -0.04 1.67 1.93 2b3bB1 ARG 22 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 2b3bB1 ARG 22 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.13 2b3bB1 LEU 23 H 0.11 0.45 -0.28 -0.55 8.37 8.10 2b3bB1 LEU 23 HA 0.05 0.02 0.48 -0.75 4.35 4.14 2b3bB1 LEU 23 HB2 0.04 0.05 0.11 -0.04 1.64 1.80 2b3bB1 LEU 23 HB3 0.09 0.13 0.17 -0.04 1.64 1.98 2b3bB1 LEU 23 HG 0.04 -0.02 -0.20 -0.04 1.64 1.42 2b3bB1 LEU 23 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 2b3bB1 LEU 23 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.71 2b3bB1 TYR 24 H 0.33 0.63 -0.05 -0.55 8.29 8.65 2b3bB1 TYR 24 HA 0.25 -0.01 0.38 -0.75 4.56 4.43 2b3bB1 TYR 24 HB2 0.48 -0.03 0.06 -0.04 3.06 3.53 2b3bB1 TYR 24 HB3 0.30 0.13 0.14 -0.04 2.98 3.50 2b3bB1 TYR 24 HD2 0.28 0.03 -0.18 -0.04 7.15 7.24 2b3bB1 TYR 24 HE2 -0.00 -0.02 -0.22 -0.04 6.85 6.56 2b3bB1 LYS 25 H 0.26 0.54 -0.20 -0.55 8.42 8.46 2b3bB1 LYS 25 HA 0.10 0.18 0.30 -0.75 4.32 4.14 2b3bB1 LYS 25 HB2 0.10 0.05 0.08 -0.04 1.87 2.06 2b3bB1 LYS 25 HB3 0.08 -0.08 0.02 -0.04 1.79 1.77 2b3bB1 LYS 25 HG2 0.19 0.08 0.05 -0.04 1.46 1.74 2b3bB1 LYS 25 HG3 0.24 0.13 0.05 -0.04 1.46 1.85 2b3bB1 LYS 25 HD2 0.09 -0.01 -0.05 -0.04 1.69 1.68 2b3bB1 LYS 25 HD3 0.07 -0.04 0.02 -0.04 1.68 1.69 2b3bB1 LYS 25 HE2 0.07 -0.05 0.09 -0.04 2.99 3.06 2b3bB1 LYS 25 HE3 0.08 -0.02 0.00 -0.04 2.99 3.01 2b3bB1 GLN 26 H 0.04 0.44 -0.22 -0.55 8.47 8.18 2b3bB1 GLN 26 HA -0.03 0.00 0.57 -0.75 4.36 4.15 2b3bB1 GLN 26 HB2 -0.02 0.12 0.14 -0.04 2.15 2.35 2b3bB1 GLN 26 HB3 -0.04 -0.07 -0.03 -0.04 2.02 1.84 2b3bB1 GLN 26 HG2 -0.01 -0.07 0.03 -0.04 2.40 2.32 2b3bB1 GLN 26 HG3 0.02 0.21 0.08 -0.04 2.39 2.65 2b3bB1 GLN 26 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.84 2b3bB1 GLN 26 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.59 2b3bB1 LYS 27 H -0.12 0.51 -0.16 -0.55 8.42 8.10 2b3bB1 LYS 27 HA -0.29 0.03 0.54 -0.75 4.32 3.84 2b3bB1 LYS 27 HB2 -0.37 0.08 0.08 -0.04 1.87 1.62 2b3bB1 LYS 27 HB3 -0.75 -0.08 0.03 -0.04 1.79 0.94 2b3bB1 LYS 27 HG2 -0.17 -0.05 -0.02 -0.04 1.46 1.18 2b3bB1 LYS 27 HG3 -0.10 0.14 0.01 -0.04 1.46 1.47 2b3bB1 LYS 27 HD2 0.00 -0.00 -0.08 -0.04 1.69 1.57 2b3bB1 LYS 27 HD3 -0.11 -0.03 -0.03 -0.04 1.68 1.47 2b3bB1 LYS 27 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 2b3bB1 LYS 27 HE3 -0.01 -0.08 -0.05 -0.04 2.99 2.81 2b3bB1 TYR 28 H -0.22 0.43 -0.33 -0.55 8.29 7.62 2b3bB1 TYR 28 HA -0.13 0.13 0.77 -0.75 4.56 4.57 2b3bB1 TYR 28 HB2 -0.82 -0.00 0.06 -0.04 3.06 2.25 2b3bB1 TYR 28 HB3 -0.21 -0.05 0.01 -0.04 2.98 2.68 2b3bB1 TYR 28 HD2 -0.55 0.05 -0.04 -0.04 7.15 6.56 2b3bB1 TYR 28 HE2 -0.04 -0.03 -0.07 -0.04 6.85 6.66 2b3bB1 PRO 29 HA 0.02 0.11 0.59 -0.51 4.44 4.65 2b3bB1 PRO 29 HB2 -0.00 -0.05 -0.04 -0.04 2.28 2.15 2b3bB1 PRO 29 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 2b3bB1 PRO 29 HG2 -0.04 -0.05 0.02 -0.04 2.03 1.92 2b3bB1 PRO 29 HG3 -0.05 0.21 0.01 -0.04 2.03 2.16 2b3bB1 PRO 29 HD2 -0.03 0.01 0.06 -0.04 3.68 3.68 2b3bB1 PRO 29 HD3 -0.13 0.24 -0.49 -0.04 3.65 3.23 2b3bB1 GLY 30 H 0.04 0.12 0.14 -0.55 8.43 8.17 2b3bB1 GLY 30 HA2 0.03 -0.04 0.29 -0.51 4.01 3.79 2b3bB1 GLY 30 HA3 0.03 0.10 0.43 -0.51 4.01 4.06 2b3bB1 VAL 31 H 0.09 0.25 -0.36 -0.55 8.24 7.67 2b3bB1 VAL 31 HA 0.07 0.24 0.70 -0.75 4.13 4.40 2b3bB1 VAL 31 HB 0.26 0.08 -0.05 -0.04 2.12 2.38 2b3bB1 VAL 31 HG13 0.16 -0.04 -0.50 -0.04 0.97 0.55 2b3bB1 VAL 31 HG23 0.11 0.02 -0.26 -0.04 0.95 0.77 2b3bB1 GLU 32 H 0.04 0.84 0.19 -0.55 8.60 9.13 2b3bB1 GLU 32 HA 0.04 0.02 0.58 -0.75 4.29 4.18 2b3bB1 GLU 32 HB2 0.02 0.04 0.10 -0.04 2.09 2.21 2b3bB1 GLU 32 HB3 0.01 0.04 0.23 -0.04 1.99 2.23 2b3bB1 GLU 32 HG2 -0.00 -0.06 -0.39 -0.04 2.34 1.84 2b3bB1 GLU 32 HG3 0.01 0.00 -0.04 -0.04 2.34 2.27 2b3bB1 VAL 33 H 0.02 0.19 0.16 -0.55 8.24 8.06 2b3bB1 VAL 33 HA -0.10 0.21 0.90 -0.75 4.13 4.39 2b3bB1 VAL 33 HB -0.02 -0.04 0.10 -0.04 2.12 2.12 2b3bB1 VAL 33 HG13 -0.27 -0.03 -0.22 -0.04 0.97 0.42 2b3bB1 VAL 33 HG23 0.03 0.05 -0.13 -0.04 0.95 0.86 2b3bB1 ILE 34 H -0.11 0.78 0.36 -0.55 8.25 8.73 2b3bB1 ILE 34 HA -0.04 0.11 0.78 -0.75 4.18 4.27 2b3bB1 ILE 34 HB -0.06 -0.09 0.22 -0.04 1.89 1.92 2b3bB1 ILE 34 HG12 -0.02 0.01 -0.05 -0.04 1.49 1.39 2b3bB1 ILE 34 HG13 -0.02 0.04 -0.13 -0.04 1.21 1.06 2b3bB1 ILE 34 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.74 2b3bB1 ILE 34 HD13 -0.04 -0.00 -0.16 -0.04 0.88 0.64 2b3bB1 ASN 35 H -0.05 0.23 0.06 -0.55 8.53 8.23 2b3bB1 ASN 35 HA -0.10 0.13 0.73 -0.75 4.76 4.77 2b3bB1 ASN 35 HB2 -0.05 0.05 -0.01 -0.04 2.88 2.83 2b3bB1 ASN 35 HB3 -0.02 0.00 0.18 -0.04 2.79 2.91 2b3bB1 ASN 35 HD21 0.05 -0.01 -0.08 -0.04 7.03 6.95 2b3bB1 ASN 35 HD22 0.02 0.04 -0.02 -0.04 7.74 7.73 2b3bB1 ALA 36 H -0.07 0.68 0.16 -0.55 8.40 8.63 2b3bB1 ALA 36 HA -0.04 0.08 0.57 -0.75 4.34 4.19 2b3bB1 ALA 36 HB3 0.04 0.01 0.02 -0.04 1.41 1.44 2b3bB1 THR 37 H -0.07 0.28 0.16 -0.55 8.28 8.10 2b3bB1 THR 37 HA -0.25 0.28 0.91 -0.75 4.39 4.57 2b3bB1 THR 37 HB -0.03 -0.14 -0.32 -0.04 4.32 3.79 2b3bB1 THR 37 HG23 -0.00 0.02 -0.41 -0.04 1.22 0.79 2b3bB1 VAL 38 H -0.22 0.52 0.30 -0.55 8.24 8.29 2b3bB1 VAL 38 HA -0.07 0.18 0.72 -0.75 4.13 4.21 2b3bB1 VAL 38 HB -0.14 -0.11 0.10 -0.04 2.12 1.93 2b3bB1 VAL 38 HG13 -0.02 0.03 -0.28 -0.04 0.97 0.65 2b3bB1 VAL 38 HG23 -0.16 0.04 -0.15 -0.04 0.95 0.64 2b3bB1 THR 39 H -0.01 0.22 0.02 -0.55 8.28 7.97 2b3bB1 THR 39 HA 0.06 -0.02 0.37 -0.75 4.39 4.05 2b3bB1 THR 39 HB 0.01 0.07 0.11 -0.04 4.32 4.47 2b3bB1 THR 39 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.12 2b3bB1 GLY 40 H 0.08 0.12 0.12 -0.55 8.43 8.21 2b3bB1 GLY 40 HA2 0.02 0.03 0.42 -0.51 4.01 3.97 2b3bB1 GLY 40 HA3 -0.08 0.04 0.58 -0.51 4.01 4.05 2b3bB1 GLY 41 H 0.16 0.15 0.19 -0.55 8.43 8.40 2b3bB1 GLY 41 HA2 0.18 0.06 0.40 -0.51 4.01 4.14 2b3bB1 GLY 41 HA3 0.50 0.02 0.42 -0.51 4.01 4.43 2b3bB1 ALA 42 H -0.38 0.16 0.22 -0.55 8.40 7.85 2b3bB1 ALA 42 HA -0.52 0.04 0.33 -0.75 4.34 3.44 2b3bB1 ALA 42 HB3 -1.77 0.06 -0.06 -0.04 1.41 -0.40 2b3bB1 GLY 43 H -1.37 0.38 -0.49 -0.55 8.43 6.40 2b3bB1 GLY 43 HA2 -1.88 0.01 0.25 -0.51 4.01 1.88 2b3bB1 GLY 43 HA3 -2.68 0.13 0.25 -0.51 4.01 1.20 2b3bB1 VAL 44 H -0.58 0.28 -0.25 -0.55 8.24 7.14 2b3bB1 VAL 44 HA -0.26 0.12 0.21 -0.75 4.13 3.45 2b3bB1 VAL 44 HB -0.14 -0.08 0.08 -0.04 2.12 1.94 2b3bB1 VAL 44 HG13 -0.06 0.02 -0.06 -0.04 0.97 0.83 2b3bB1 VAL 44 HG23 -0.23 0.04 -0.01 -0.04 0.95 0.70 2b3bB1 ASN 45 H -0.18 0.06 -0.08 -0.55 8.53 7.78 2b3bB1 ASN 45 HA -0.06 0.13 0.51 -0.75 4.76 4.59 2b3bB1 ASN 45 HB2 -0.07 0.03 -0.03 -0.04 2.88 2.77 2b3bB1 ASN 45 HB3 -0.03 0.04 -0.07 -0.04 2.79 2.68 2b3bB1 ASN 45 HD21 -0.00 -0.04 0.06 -0.04 7.03 7.01 2b3bB1 ASN 45 HD22 -0.02 0.49 0.22 -0.04 7.74 8.39 2b3bB1 ALA 46 H -0.18 0.04 -0.32 -0.55 8.40 7.40 2b3bB1 ALA 46 HA 0.08 0.05 0.34 -0.75 4.34 4.05 2b3bB1 ALA 46 HB3 0.05 0.05 -0.01 -0.04 1.41 1.46 2b3bB1 ARG 47 H -0.13 0.58 -0.20 -0.55 8.46 8.15 2b3bB1 ARG 47 HA 0.07 0.04 0.42 -0.75 4.34 4.11 2b3bB1 ARG 47 HB2 -0.09 0.15 0.11 -0.04 1.90 2.03 2b3bB1 ARG 47 HB3 -0.02 -0.02 -0.06 -0.04 1.80 1.66 2b3bB1 ARG 47 HG2 0.03 -0.03 0.02 -0.04 1.67 1.64 2b3bB1 ARG 47 HG3 -0.21 0.13 0.05 -0.04 1.67 1.60 2b3bB1 ARG 47 HD2 -0.13 0.00 -0.05 -0.04 3.22 3.01 2b3bB1 ARG 47 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 2b3bB1 ALA 48 H -0.03 0.33 -0.20 -0.55 8.40 7.95 2b3bB1 ALA 48 HA -0.01 0.05 0.44 -0.75 4.34 4.06 2b3bB1 ALA 48 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 2b3bB1 VAL 49 H 0.06 0.50 -0.08 -0.55 8.24 8.17 2b3bB1 VAL 49 HA 0.03 0.04 0.43 -0.75 4.13 3.89 2b3bB1 VAL 49 HB 0.28 0.05 0.11 -0.04 2.12 2.52 2b3bB1 VAL 49 HG13 0.16 -0.00 -0.11 -0.04 0.97 0.98 2b3bB1 VAL 49 HG23 0.05 0.03 -0.00 -0.04 0.95 0.99 2b3bB1 LEU 50 H 0.07 0.57 -0.14 -0.55 8.37 8.32 2b3bB1 LEU 50 HA -0.45 0.02 0.23 -0.75 4.35 3.40 2b3bB1 LEU 50 HB2 -0.51 0.02 0.08 -0.04 1.64 1.18 2b3bB1 LEU 50 HB3 -0.14 0.06 0.08 -0.04 1.64 1.60 2b3bB1 LEU 50 HG -0.75 0.00 -0.19 -0.04 1.64 0.66 2b3bB1 LEU 50 HD13 -1.17 -0.01 -0.01 -0.04 0.93 -0.29 2b3bB1 LEU 50 HD23 -1.53 -0.01 -0.08 -0.04 0.89 -0.78 2b3bB1 LYS 51 H 0.02 0.53 -0.21 -0.55 8.42 8.21 2b3bB1 LYS 51 HA 0.17 0.02 0.47 -0.75 4.32 4.22 2b3bB1 LYS 51 HB2 0.03 0.02 0.11 -0.04 1.87 1.99 2b3bB1 LYS 51 HB3 0.00 0.10 0.11 -0.04 1.79 1.96 2b3bB1 LYS 51 HG2 -0.01 0.01 -0.22 -0.04 1.46 1.20 2b3bB1 LYS 51 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2b3bB1 LYS 51 HD2 -0.09 -0.03 -0.02 -0.04 1.69 1.51 2b3bB1 LYS 51 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.56 2b3bB1 LYS 51 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 2b3bB1 LYS 51 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.83 2b3bB1 THR 52 H -0.01 0.40 -0.22 -0.55 8.28 7.90 2b3bB1 THR 52 HA -0.01 0.02 0.41 -0.75 4.39 4.05 2b3bB1 THR 52 HB -0.01 0.13 0.19 -0.04 4.32 4.59 2b3bB1 THR 52 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 2b3bB1 ARG 53 H -0.07 0.57 -0.06 -0.55 8.46 8.35 2b3bB1 ARG 53 HA -0.05 0.02 0.36 -0.75 4.34 3.91 2b3bB1 ARG 53 HB2 -0.23 0.01 0.10 -0.04 1.90 1.73 2b3bB1 ARG 53 HB3 -0.16 0.21 -0.11 -0.04 1.80 1.70 2b3bB1 ARG 53 HG2 -0.04 -0.02 -0.01 -0.04 1.67 1.56 2b3bB1 ARG 53 HG3 -0.05 0.05 -0.02 -0.04 1.67 1.61 2b3bB1 ARG 53 HD2 0.03 -0.08 -0.06 -0.04 3.22 3.06 2b3bB1 ARG 53 HD3 -0.18 -0.09 -0.09 -0.04 3.22 2.83 2b3bB1 MET 54 H -0.09 0.66 -0.15 -0.55 8.47 8.34 2b3bB1 MET 54 HA -0.06 0.02 0.29 -0.75 4.52 4.01 2b3bB1 MET 54 HB2 0.14 0.05 0.13 -0.04 2.15 2.43 2b3bB1 MET 54 HB3 0.12 -0.01 0.01 -0.04 2.03 2.12 2b3bB1 MET 54 HG2 -0.36 0.14 0.03 -0.04 2.63 2.40 2b3bB1 MET 54 HG3 -0.54 -0.09 -0.06 -0.04 2.56 1.83 2b3bB1 MET 54 HE3 -0.06 0.01 -0.01 -0.04 2.10 2.00 2b3bB1 LEU 55 H 0.01 0.57 -0.14 -0.55 8.37 8.26 2b3bB1 LEU 55 HA 0.02 0.04 0.34 -0.75 4.35 3.99 2b3bB1 LEU 55 HB2 -0.00 0.09 0.11 -0.04 1.64 1.80 2b3bB1 LEU 55 HB3 -0.00 -0.07 0.05 -0.04 1.64 1.58 2b3bB1 LEU 55 HG 0.02 0.13 0.09 -0.04 1.64 1.84 2b3bB1 LEU 55 HD13 -0.02 -0.04 -0.05 -0.04 0.93 0.79 2b3bB1 LEU 55 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 2b3bB1 GLY 56 H -0.01 0.35 -0.42 -0.55 8.43 7.80 2b3bB1 GLY 56 HA2 -0.00 0.07 0.72 -0.51 4.01 4.28 2b3bB1 GLY 56 HA3 -0.01 -0.02 0.31 -0.51 4.01 3.78 2b3bB1 GLY 57 H -0.00 0.40 -0.37 -0.55 8.43 7.91 2b3bB1 GLY 57 HA2 -0.00 0.04 0.30 -0.51 4.01 3.83 2b3bB1 GLY 57 HA3 -0.00 -0.02 0.31 -0.51 4.01 3.79 2b3bB1 ASP 58 H -0.03 0.58 -0.10 -0.55 8.40 8.29 2b3bB1 ASP 58 HA -0.02 0.19 0.85 -0.75 4.63 4.89 2b3bB1 ASP 58 HB2 -0.02 0.07 -0.20 -0.04 2.71 2.52 2b3bB1 ASP 58 HB3 -0.04 -0.04 0.08 -0.04 2.70 2.66 2b3bB1 PRO 59 HA -0.16 -0.00 0.26 -0.51 4.44 4.03 2b3bB1 PRO 59 HB2 -0.03 0.16 -0.12 -0.04 2.28 2.25 2b3bB1 PRO 59 HB3 -0.06 -0.03 -0.00 -0.04 2.02 1.88 2b3bB1 PRO 59 HG2 -0.01 -0.02 -0.26 -0.04 2.03 1.69 2b3bB1 PRO 59 HG3 -0.00 0.20 -0.13 -0.04 2.03 2.06 2b3bB1 PRO 59 HD2 -0.02 0.22 -0.20 -0.04 3.68 3.65 2b3bB1 PRO 59 HD3 -0.02 0.06 -0.16 -0.04 3.65 3.48 2b3bB1 PRO 60 HA -0.03 0.06 0.58 -0.51 4.44 4.55 2b3bB1 PRO 60 HB2 0.05 0.06 0.10 -0.04 2.28 2.46 2b3bB1 PRO 60 HB3 0.03 -0.00 0.05 -0.04 2.02 2.06 2b3bB1 PRO 60 HG2 0.05 -0.01 -0.21 -0.04 2.03 1.82 2b3bB1 PRO 60 HG3 -0.45 -0.03 -0.00 -0.04 2.03 1.51 2b3bB1 PRO 60 HD2 -0.25 0.08 0.11 -0.04 3.68 3.58 2b3bB1 PRO 60 HD3 -0.35 0.16 0.10 -0.04 3.65 3.52 2b3bB1 ASP 61 H -0.04 0.30 0.30 -0.55 8.40 8.41 2b3bB1 ASP 61 HA -0.01 0.07 0.62 -0.75 4.63 4.55 2b3bB1 ASP 61 HB2 -0.11 0.13 0.18 -0.04 2.71 2.86 2b3bB1 ASP 61 HB3 -0.06 0.01 0.07 -0.04 2.70 2.68 2b3bB1 THR 62 H -0.01 0.32 0.17 -0.55 8.28 8.21 2b3bB1 THR 62 HA -0.03 0.21 0.47 -0.75 4.39 4.29 2b3bB1 THR 62 HB 0.03 0.14 -0.05 -0.04 4.32 4.40 2b3bB1 THR 62 HG23 -0.35 -0.04 -0.11 -0.04 1.22 0.68 2b3bB1 PHE 63 H -0.30 0.25 0.18 -0.55 8.34 7.91 2b3bB1 PHE 63 HA 0.18 0.20 0.94 -0.75 4.62 5.19 2b3bB1 PHE 63 HB2 0.06 0.04 0.03 -0.04 3.15 3.24 2b3bB1 PHE 63 HB3 -0.15 0.02 -0.07 -0.04 3.06 2.82 2b3bB1 PHE 63 HD2 -0.26 0.12 -0.31 -0.04 7.28 6.80 2b3bB1 PHE 63 HE2 -0.61 0.02 -0.11 -0.04 7.38 6.63 2b3bB1 PHE 63 HZ -1.25 0.00 -0.11 -0.04 7.32 5.92 2b3bB1 GLN 64 H -0.04 0.69 0.36 -0.55 8.47 8.95 2b3bB1 GLN 64 HA -1.12 0.20 0.70 -0.75 4.36 3.39 2b3bB1 GLN 64 HB2 -1.07 0.02 0.24 -0.04 2.15 1.30 2b3bB1 GLN 64 HB3 -0.74 -0.11 0.20 -0.04 2.02 1.33 2b3bB1 GLN 64 HG2 -1.07 0.04 -0.20 -0.04 2.40 1.12 2b3bB1 GLN 64 HG3 -1.37 0.03 0.01 -0.04 2.39 1.02 2b3bB1 GLN 64 HE21 -2.50 -0.06 -0.08 -0.04 6.97 4.28 2b3bB1 GLN 64 HE22 -1.23 0.04 -0.10 -0.04 7.69 6.36 2b3bB1 VAL 65 H -0.41 0.71 0.43 -0.55 8.24 8.41 2b3bB1 VAL 65 HA 0.02 0.03 0.52 -0.75 4.13 3.96 2b3bB1 VAL 65 HB 0.25 0.10 -0.21 -0.04 2.12 2.23 2b3bB1 VAL 65 HG13 -0.15 0.03 -0.17 -0.04 0.97 0.65 2b3bB1 VAL 65 HG23 0.33 0.02 -0.11 -0.04 0.95 1.15 2b3bB1 HIS 66 H 0.05 0.11 0.05 -0.55 8.41 8.07 2b3bB1 HIS 66 HA 0.07 0.25 0.80 -0.75 4.63 5.00 2b3bB1 HIS 66 HB2 0.13 -0.12 0.03 -0.04 3.26 3.27 2b3bB1 HIS 66 HB3 0.11 0.19 -0.03 -0.04 3.20 3.43 2b3bB1 HIS 66 HD2 0.14 -0.01 -0.21 -0.04 6.97 6.85 2b3bB1 HIS 66 HE1 0.23 0.07 -0.05 -0.04 7.75 7.97 2b3bB1 ALA 67 H 0.14 0.45 0.25 -0.55 8.40 8.69 2b3bB1 ALA 67 HA 0.10 0.05 0.47 -0.75 4.34 4.20 2b3bB1 ALA 67 HB3 0.07 -0.01 -0.00 -0.04 1.41 1.43 2b3bB1 GLY 68 H 0.09 0.31 0.21 -0.55 8.43 8.49 2b3bB1 GLY 68 HA2 0.05 0.16 0.46 -0.51 4.01 4.17 2b3bB1 GLY 68 HA3 0.05 0.13 0.93 -0.51 4.01 4.61 2b3bB1 MET 69 H -0.02 0.52 0.14 -0.55 8.47 8.56 2b3bB1 MET 69 HA -0.06 0.02 0.17 -0.75 4.52 3.90 2b3bB1 MET 69 HB2 -0.08 0.04 -0.51 -0.04 2.15 1.56 2b3bB1 MET 69 HB3 -0.07 -0.14 -0.47 -0.04 2.03 1.31 2b3bB1 MET 69 HG2 -0.04 0.14 0.01 -0.04 2.63 2.71 2b3bB1 MET 69 HG3 -0.07 0.18 -0.43 -0.04 2.56 2.20 2b3bB1 MET 69 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 2b3bB1 GLU 70 H 0.02 0.60 -0.16 -0.55 8.60 8.52 2b3bB1 GLU 70 HA -0.01 -0.10 0.49 -0.75 4.29 3.92 2b3bB1 GLU 70 HB2 0.08 -0.04 0.10 -0.04 2.09 2.20 2b3bB1 GLU 70 HB3 0.17 0.13 0.04 -0.04 1.99 2.28 2b3bB1 GLU 70 HG2 0.22 0.04 -0.24 -0.04 2.34 2.32 2b3bB1 GLU 70 HG3 0.10 -0.04 0.00 -0.04 2.34 2.36 2b3bB1 LEU 71 H 0.12 0.37 -0.19 -0.55 8.37 8.13 2b3bB1 LEU 71 HA 0.33 -0.03 0.38 -0.75 4.35 4.28 2b3bB1 LEU 71 HB2 0.15 0.17 -0.01 -0.04 1.64 1.90 2b3bB1 LEU 71 HB3 0.10 0.16 0.19 -0.04 1.64 2.04 2b3bB1 LEU 71 HG 0.12 0.00 -0.29 -0.04 1.64 1.43 2b3bB1 LEU 71 HD13 0.20 -0.01 -0.15 -0.04 0.93 0.94 2b3bB1 LEU 71 HD23 0.16 -0.01 -0.14 -0.04 0.89 0.86 2b3bB1 ILE 72 H -0.03 0.58 -0.10 -0.55 8.25 8.16 2b3bB1 ILE 72 HA -0.25 -0.03 0.13 -0.75 4.18 3.27 2b3bB1 ILE 72 HB -0.21 0.00 0.03 -0.04 1.89 1.67 2b3bB1 ILE 72 HG12 -0.01 0.22 0.03 -0.04 1.49 1.69 2b3bB1 ILE 72 HG13 -0.04 0.11 -0.10 -0.04 1.21 1.14 2b3bB1 ILE 72 HG23 -0.89 -0.00 -0.16 -0.04 0.93 -0.16 2b3bB1 ILE 72 HD13 0.05 -0.05 -0.27 -0.04 0.88 0.57 2b3bB1 GLY 73 H -0.15 0.54 -0.08 -0.55 8.43 8.20 2b3bB1 GLY 73 HA2 -0.21 0.06 0.33 -0.51 4.01 3.68 2b3bB1 GLY 73 HA3 -0.15 -0.02 0.34 -0.51 4.01 3.67 2b3bB1 THR 74 H -0.23 0.38 -0.26 -0.55 8.28 7.61 2b3bB1 THR 74 HA -0.44 0.16 0.87 -0.75 4.39 4.23 2b3bB1 THR 74 HB -0.81 0.10 0.18 -0.04 4.32 3.75 2b3bB1 THR 74 HG23 -1.34 -0.00 -0.05 -0.04 1.22 -0.21 2b3bB1 TRP 75 H -0.15 0.51 0.17 -0.55 7.97 7.94 2b3bB1 TRP 75 HA -0.03 0.14 0.15 -0.75 4.62 4.13 2b3bB1 TRP 75 HB2 0.05 0.08 0.08 -0.04 3.23 3.40 2b3bB1 TRP 75 HB3 0.12 -0.02 -0.09 -0.04 3.23 3.21 2b3bB1 TRP 75 HD1 0.14 0.01 0.02 -0.04 7.22 7.35 2b3bB1 TRP 75 HE1 0.03 -0.05 -0.06 -0.04 10.20 10.08 2b3bB1 TRP 75 HE3 0.00 0.01 -0.08 -0.04 7.59 7.48 2b3bB1 TRP 75 HZ2 -0.24 -0.04 -0.09 -0.04 7.44 7.04 2b3bB1 TRP 75 HZ3 -0.11 0.06 -0.07 -0.04 7.13 6.97 2b3bB1 TRP 75 HH2 -0.22 0.01 -0.15 -0.04 7.19 6.80 2b3bB1 VAL 76 H -0.08 0.35 0.06 -0.55 8.24 8.02 2b3bB1 VAL 76 HA -0.35 0.02 0.33 -0.75 4.13 3.38 2b3bB1 VAL 76 HB -0.47 0.12 0.12 -0.04 2.12 1.85 2b3bB1 VAL 76 HG13 -1.49 0.01 -0.17 -0.04 0.97 -0.72 2b3bB1 VAL 76 HG23 -0.29 0.02 -0.17 -0.04 0.95 0.47 2b3bB1 VAL 77 H -0.25 0.50 -0.04 -0.55 8.24 7.90 2b3bB1 VAL 77 HA -0.08 0.03 0.41 -0.75 4.13 3.74 2b3bB1 VAL 77 HB -0.18 0.12 -0.03 -0.04 2.12 2.00 2b3bB1 VAL 77 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 2b3bB1 VAL 77 HG23 -0.22 0.02 -0.02 -0.04 0.95 0.69 2b3bB1 ALA 78 H -0.11 0.16 -0.59 -0.55 8.40 7.31 2b3bB1 ALA 78 HA -0.05 0.09 0.54 -0.75 4.34 4.17 2b3bB1 ALA 78 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 2b3bB1 ASN 79 H -0.06 0.42 -0.60 -0.55 8.53 7.75 2b3bB1 ASN 79 HA -0.02 0.04 0.33 -0.75 4.76 4.36 2b3bB1 ASN 79 HB2 0.01 0.02 -0.20 -0.04 2.88 2.67 2b3bB1 ASN 79 HB3 0.03 0.14 0.15 -0.04 2.79 3.07 2b3bB1 ASN 79 HD21 0.05 -0.07 0.05 -0.04 7.03 7.03 2b3bB1 ASN 79 HD22 0.04 0.02 0.05 -0.04 7.74 7.81 2b3bB1 ARG 80 H 0.09 0.40 -0.08 -0.55 8.46 8.31 2b3bB1 ARG 80 HA 0.11 0.19 0.69 -0.75 4.34 4.57 2b3bB1 ARG 80 HB2 0.38 0.05 0.03 -0.04 1.90 2.32 2b3bB1 ARG 80 HB3 0.22 -0.07 0.09 -0.04 1.80 2.01 2b3bB1 ARG 80 HG2 0.14 0.09 -0.20 -0.04 1.67 1.67 2b3bB1 ARG 80 HG3 0.30 -0.07 -0.05 -0.04 1.67 1.81 2b3bB1 ARG 80 HD2 0.09 0.08 -0.17 -0.04 3.22 3.18 2b3bB1 ARG 80 HD3 0.08 0.01 -0.06 -0.04 3.22 3.21 2b3bB1 MET 81 H 0.10 0.15 -0.08 -0.55 8.47 8.10 2b3bB1 MET 81 HA 0.17 0.12 0.95 -0.75 4.52 5.01 2b3bB1 MET 81 HB2 0.18 -0.04 -0.11 -0.04 2.15 2.14 2b3bB1 MET 81 HB3 0.36 0.12 -0.05 -0.04 2.03 2.41 2b3bB1 MET 81 HG2 0.24 -0.00 -0.42 -0.04 2.63 2.40 2b3bB1 MET 81 HG3 0.21 -0.01 -0.19 -0.04 2.56 2.52 2b3bB1 MET 81 HE3 -0.24 -0.01 -0.18 -0.04 2.10 1.64 2b3bB1 GLU 82 H 0.20 0.65 0.26 -0.55 8.60 9.16 2b3bB1 GLU 82 HA 0.25 0.09 0.78 -0.75 4.29 4.65 2b3bB1 GLU 82 HB2 0.12 0.01 0.09 -0.04 2.09 2.27 2b3bB1 GLU 82 HB3 0.09 0.01 0.00 -0.04 1.99 2.06 2b3bB1 GLU 82 HG2 0.12 -0.00 -0.04 -0.04 2.34 2.37 2b3bB1 GLU 82 HG3 0.10 0.11 -0.18 -0.04 2.34 2.34 2b3bB1 ASP 83 H 0.08 0.14 0.17 -0.55 8.40 8.25 2b3bB1 ASP 83 HA -0.97 0.15 0.66 -0.75 4.63 3.71 2b3bB1 ASP 83 HB2 -0.47 0.12 0.15 -0.04 2.71 2.48 2b3bB1 ASP 83 HB3 -0.18 0.00 0.22 -0.04 2.70 2.70 2b3bB1 LEU 84 H -0.34 0.92 0.39 -0.55 8.37 8.80 2b3bB1 LEU 84 HA 0.04 0.14 0.76 -0.75 4.35 4.54 2b3bB1 LEU 84 HB2 0.22 0.05 -0.09 -0.04 1.64 1.78 2b3bB1 LEU 84 HB3 0.35 -0.08 0.07 -0.04 1.64 1.93 2b3bB1 LEU 84 HG 0.11 0.22 -0.06 -0.04 1.64 1.86 2b3bB1 LEU 84 HD13 0.27 -0.03 -0.21 -0.04 0.93 0.92 2b3bB1 LEU 84 HD23 0.12 -0.01 -0.19 -0.04 0.89 0.77 2b3bB1 SER 85 H -0.23 0.11 -0.10 -0.55 8.46 7.70 2b3bB1 SER 85 HA -0.11 0.07 0.41 -0.75 4.49 4.11 2b3bB1 SER 85 HB2 -0.12 -0.01 0.10 -0.04 3.95 3.88 2b3bB1 SER 85 HB3 -0.08 0.07 -0.01 -0.04 3.93 3.87 2b3bB1 ALA 86 H -0.03 0.16 -0.18 -0.55 8.40 7.80 2b3bB1 ALA 86 HA -0.01 0.08 0.42 -0.75 4.34 4.08 2b3bB1 ALA 86 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 2b3bB1 LEU 87 H 0.04 0.09 -0.21 -0.55 8.37 7.74 2b3bB1 LEU 87 HA -0.12 0.05 0.45 -0.75 4.35 3.97 2b3bB1 LEU 87 HB2 0.04 -0.03 0.08 -0.04 1.64 1.70 2b3bB1 LEU 87 HB3 0.20 0.14 0.09 -0.04 1.64 2.04 2b3bB1 LEU 87 HG -0.28 0.02 -0.21 -0.04 1.64 1.13 2b3bB1 LEU 87 HD13 -0.16 -0.00 -0.02 -0.04 0.93 0.70 2b3bB1 LEU 87 HD23 0.19 0.00 -0.07 -0.04 0.89 0.97 2b3bB1 PHE 88 H 0.40 0.59 -0.17 -0.55 8.34 8.61 2b3bB1 PHE 88 HA 0.10 0.04 0.29 -0.75 4.62 4.30 2b3bB1 PHE 88 HB2 0.10 0.14 0.11 -0.04 3.15 3.46 2b3bB1 PHE 88 HB3 0.20 -0.10 -0.12 -0.04 3.06 3.01 2b3bB1 PHE 88 HD2 0.33 0.08 -0.14 -0.04 7.28 7.51 2b3bB1 PHE 88 HE2 0.17 -0.00 -0.15 -0.04 7.38 7.35 2b3bB1 PHE 88 HZ -0.05 0.19 0.12 -0.04 7.32 7.54 2b3bB1 ARG 89 H 0.08 0.44 -0.19 -0.55 8.46 8.23 2b3bB1 ARG 89 HA 0.04 -0.05 0.50 -0.75 4.34 4.07 2b3bB1 ARG 89 HB2 -0.00 0.08 0.19 -0.04 1.90 2.12 2b3bB1 ARG 89 HB3 -0.00 -0.00 0.05 -0.04 1.80 1.80 2b3bB1 ARG 89 HG2 0.05 -0.05 0.02 -0.04 1.67 1.64 2b3bB1 ARG 89 HG3 0.06 0.13 0.06 -0.04 1.67 1.89 2b3bB1 ARG 89 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 2b3bB1 ARG 89 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2b3bB1 GLN 90 H -0.10 0.63 0.02 -0.55 8.47 8.47 2b3bB1 GLN 90 HA -0.11 0.01 0.44 -0.75 4.36 3.95 2b3bB1 GLN 90 HB2 -0.20 0.10 0.16 -0.04 2.15 2.17 2b3bB1 GLN 90 HB3 -0.15 -0.03 0.00 -0.04 2.02 1.80 2b3bB1 GLN 90 HG2 -0.07 -0.04 0.04 -0.04 2.40 2.29 2b3bB1 GLN 90 HG3 -0.07 0.04 0.09 -0.04 2.39 2.40 2b3bB1 GLN 90 HE21 -0.03 -0.04 -0.08 -0.04 6.97 6.78 2b3bB1 GLN 90 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.55 2b3bB1 GLU 91 H -0.50 0.39 -0.34 -0.55 8.60 7.61 2b3bB1 GLU 91 HA -0.41 0.15 0.70 -0.75 4.29 3.98 2b3bB1 GLU 91 HB2 -2.39 -0.01 0.03 -0.04 2.09 -0.33 2b3bB1 GLU 91 HB3 -1.50 -0.01 0.09 -0.04 1.99 0.52 2b3bB1 GLU 91 HG2 -0.81 0.06 -0.03 -0.04 2.34 1.52 2b3bB1 GLU 91 HG3 -1.54 -0.04 -0.05 -0.04 2.34 0.67 2b3bB1 GLY 92 H -0.19 0.37 -0.37 -0.55 8.43 7.70 2b3bB1 GLY 92 HA2 -0.02 0.01 0.36 -0.51 4.01 3.85 2b3bB1 GLY 92 HA3 -0.05 0.07 0.48 -0.51 4.01 4.00 2b3bB1 TRP 93 H 0.05 0.77 0.07 -0.55 7.97 8.31 2b3bB1 TRP 93 HA -0.17 0.10 0.31 -0.75 4.62 4.11 2b3bB1 TRP 93 HB2 -0.13 -0.01 0.10 -0.04 3.23 3.16 2b3bB1 TRP 93 HB3 0.11 -0.03 0.03 -0.04 3.23 3.31 2b3bB1 TRP 93 HD1 -0.24 -0.01 -0.17 -0.04 7.22 6.77 2b3bB1 TRP 93 HE1 -0.12 0.04 -0.12 -0.04 10.20 9.96 2b3bB1 TRP 93 HE3 -1.98 -0.08 -0.10 -0.04 7.59 5.39 2b3bB1 TRP 93 HZ2 -0.09 0.12 0.01 -0.04 7.44 7.44 2b3bB1 TRP 93 HZ3 -0.31 -0.06 -0.18 -0.04 7.13 6.53 2b3bB1 TRP 93 HH2 -0.10 0.00 -0.46 -0.04 7.19 6.59 2b3bB1 LEU 94 H 0.25 0.15 -0.20 -0.55 8.37 8.02 2b3bB1 LEU 94 HA 0.32 0.11 0.50 -0.75 4.35 4.51 2b3bB1 LEU 94 HB2 0.13 0.01 0.01 -0.04 1.64 1.74 2b3bB1 LEU 94 HB3 0.13 0.03 0.04 -0.04 1.64 1.80 2b3bB1 LEU 94 HG 0.26 -0.05 -0.13 -0.04 1.64 1.68 2b3bB1 LEU 94 HD13 0.08 0.01 -0.04 -0.04 0.93 0.94 2b3bB1 LEU 94 HD23 0.20 0.01 -0.08 -0.04 0.89 0.98 2b3bB1 GLN 95 H 0.11 0.21 -0.32 -0.55 8.47 7.92 2b3bB1 GLN 95 HA 0.06 0.17 0.78 -0.75 4.36 4.63 2b3bB1 GLN 95 HB2 0.03 0.13 0.08 -0.04 2.15 2.35 2b3bB1 GLN 95 HB3 0.02 -0.01 0.06 -0.04 2.02 2.05 2b3bB1 GLN 95 HG2 0.02 0.00 -0.00 -0.04 2.40 2.38 2b3bB1 GLN 95 HG3 0.04 0.02 -0.05 -0.04 2.39 2.36 2b3bB1 GLN 95 HE21 0.05 -0.02 -0.08 -0.04 6.97 6.88 2b3bB1 GLN 95 HE22 0.04 0.04 -0.12 -0.04 7.69 7.61 2b3bB1 ALA 96 H 0.04 0.10 -0.17 -0.55 8.40 7.82 2b3bB1 ALA 96 HA -0.10 0.04 0.45 -0.75 4.34 3.98 2b3bB1 ALA 96 HB3 -0.29 0.01 0.09 -0.04 1.41 1.18 2b3bB1 PHE 97 H 0.10 0.32 -0.20 -0.55 8.34 8.00 2b3bB1 PHE 97 HA 0.07 0.23 0.95 -0.75 4.62 5.12 2b3bB1 PHE 97 HB2 0.14 0.03 -0.00 -0.04 3.15 3.28 2b3bB1 PHE 97 HB3 0.10 -0.02 -0.03 -0.04 3.06 3.07 2b3bB1 PHE 97 HD2 0.06 0.15 -0.17 -0.04 7.28 7.29 2b3bB1 PHE 97 HE2 -0.74 -0.09 -0.12 -0.04 7.38 6.39 2b3bB1 PHE 97 HZ -0.78 0.07 0.02 -0.04 7.32 6.60 2b3bB1 PRO 98 HA 0.09 0.12 0.54 -0.51 4.44 4.68 2b3bB1 PRO 98 HB2 0.07 -0.19 0.03 -0.04 2.28 2.15 2b3bB1 PRO 98 HB3 -0.00 0.13 0.13 -0.04 2.02 2.24 2b3bB1 PRO 98 HG2 0.41 -0.07 0.09 -0.04 2.03 2.43 2b3bB1 PRO 98 HG3 0.33 0.15 0.06 -0.04 2.03 2.54 2b3bB1 PRO 98 HD2 0.40 0.12 0.24 -0.04 3.68 4.40 2b3bB1 PRO 98 HD3 0.28 0.23 0.19 -0.04 3.65 4.30 2b3bB1 LYS 99 H 0.05 0.21 0.21 -0.55 8.42 8.34 2b3bB1 LYS 99 HA 0.09 0.13 0.42 -0.75 4.32 4.21 2b3bB1 LYS 99 HB2 0.02 -0.03 0.12 -0.04 1.87 1.94 2b3bB1 LYS 99 HB3 0.04 0.01 0.01 -0.04 1.79 1.82 2b3bB1 LYS 99 HG2 0.05 0.06 0.09 -0.04 1.46 1.62 2b3bB1 LYS 99 HG3 0.04 0.03 0.15 -0.04 1.46 1.64 2b3bB1 LYS 99 HD2 0.01 0.00 0.05 -0.04 1.69 1.71 2b3bB1 LYS 99 HD3 0.02 -0.02 0.02 -0.04 1.68 1.67 2b3bB1 LYS 99 HE2 0.03 0.02 0.03 -0.04 2.99 3.03 2b3bB1 LYS 99 HE3 0.02 0.03 0.04 -0.04 2.99 3.03 2b3bB1 GLY 100 H 0.03 0.13 -0.15 -0.55 8.43 7.89 2b3bB1 GLY 100 HA2 0.05 0.08 0.42 -0.51 4.01 4.05 2b3bB1 GLY 100 HA3 0.04 0.09 0.24 -0.51 4.01 3.86 2b3bB1 LEU 101 H 0.13 0.24 -0.40 -0.55 8.37 7.79 2b3bB1 LEU 101 HA 0.13 0.04 0.44 -0.75 4.35 4.20 2b3bB1 LEU 101 HB2 0.25 -0.02 0.04 -0.04 1.64 1.87 2b3bB1 LEU 101 HB3 0.15 0.18 0.06 -0.04 1.64 1.99 2b3bB1 LEU 101 HG -0.05 -0.01 -0.16 -0.04 1.64 1.37 2b3bB1 LEU 101 HD13 0.07 -0.03 -0.02 -0.04 0.93 0.92 2b3bB1 LEU 101 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.82 2b3bB1 ILE 102 H 0.12 0.50 -0.07 -0.55 8.25 8.26 2b3bB1 ILE 102 HA 0.05 0.01 0.39 -0.75 4.18 3.87 2b3bB1 ILE 102 HB 0.09 0.10 0.12 -0.04 1.89 2.15 2b3bB1 ILE 102 HG12 0.21 0.10 -0.08 -0.04 1.49 1.68 2b3bB1 ILE 102 HG13 0.18 0.07 -0.09 -0.04 1.21 1.33 2b3bB1 ILE 102 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 2b3bB1 ILE 102 HD13 0.37 -0.00 -0.06 -0.04 0.88 1.16 2b3bB1 ASP 103 H 0.07 0.59 -0.22 -0.55 8.40 8.29 2b3bB1 ASP 103 HA 0.07 -0.00 0.40 -0.75 4.63 4.34 2b3bB1 ASP 103 HB2 0.07 0.13 0.12 -0.04 2.71 2.99 2b3bB1 ASP 103 HB3 0.07 -0.02 0.01 -0.04 2.70 2.71 2b3bB1 LEU 104 H 0.08 0.33 -0.30 -0.55 8.37 7.93 2b3bB1 LEU 104 HA 0.08 0.06 0.42 -0.75 4.35 4.15 2b3bB1 LEU 104 HB2 0.08 0.17 0.09 -0.04 1.64 1.94 2b3bB1 LEU 104 HB3 0.08 -0.18 -0.09 -0.04 1.64 1.41 2b3bB1 LEU 104 HG 0.10 0.21 0.06 -0.04 1.64 1.97 2b3bB1 LEU 104 HD13 0.12 -0.03 -0.12 -0.04 0.93 0.86 2b3bB1 LEU 104 HD23 0.07 -0.01 0.01 -0.04 0.89 0.92 2b3bB1 ILE 105 H 0.07 0.46 -0.35 -0.55 8.25 7.88 2b3bB1 ILE 105 HA 0.13 0.06 0.86 -0.75 4.18 4.48 2b3bB1 ILE 105 HB 0.08 -0.23 0.18 -0.04 1.89 1.88 2b3bB1 ILE 105 HG12 0.01 0.22 0.11 -0.04 1.49 1.79 2b3bB1 ILE 105 HG13 -0.05 0.11 -0.02 -0.04 1.21 1.22 2b3bB1 ILE 105 HG23 0.04 -0.00 -0.12 -0.04 0.93 0.81 2b3bB1 ILE 105 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.81 2b3bB1 SER 106 H 0.13 0.39 -0.23 -0.55 8.46 8.20 2b3bB1 SER 106 HA 0.19 0.18 0.98 -0.75 4.49 5.08 2b3bB1 SER 106 HB2 0.09 0.03 0.06 -0.04 3.95 4.09 2b3bB1 SER 106 HB3 0.07 -0.08 -0.01 -0.04 3.93 3.87 2b3bB1 TYR 107 H 0.40 0.57 0.20 -0.55 8.29 8.90 2b3bB1 TYR 107 HA 0.15 0.04 0.58 -0.75 4.56 4.58 2b3bB1 TYR 107 HB2 0.13 0.22 -0.34 -0.04 3.06 3.03 2b3bB1 TYR 107 HB3 0.19 -0.04 -0.18 -0.04 2.98 2.91 2b3bB1 TYR 107 HD2 -0.08 0.02 -0.06 -0.04 7.15 6.99 2b3bB1 TYR 107 HE2 -0.05 0.05 -0.06 -0.04 6.85 6.75 2b3bB1 LYS 108 H -0.33 0.20 0.13 -0.55 8.42 7.87 2b3bB1 LYS 108 HA -0.17 0.05 0.36 -0.75 4.32 3.81 2b3bB1 LYS 108 HB2 -0.09 0.10 -0.10 -0.04 1.87 1.74 2b3bB1 LYS 108 HB3 -0.11 0.03 0.20 -0.04 1.79 1.87 2b3bB1 LYS 108 HG2 -1.29 -0.05 0.03 -0.04 1.46 0.11 2b3bB1 LYS 108 HG3 -0.83 0.05 -0.08 -0.04 1.46 0.56 2b3bB1 LYS 108 HD2 -0.14 0.02 0.03 -0.04 1.69 1.56 2b3bB1 LYS 108 HD3 -0.20 -0.01 0.06 -0.04 1.68 1.48 2b3bB1 LYS 108 HE2 -0.11 0.02 0.00 -0.04 2.99 2.86 2b3bB1 LYS 108 HE3 -0.06 0.01 0.02 -0.04 2.99 2.92 2b3bB1 GLY 109 H 0.02 0.05 -0.27 -0.55 8.43 7.69 2b3bB1 GLY 109 HA2 -0.00 -0.01 0.26 -0.51 4.01 3.75 2b3bB1 GLY 109 HA3 0.00 0.11 0.39 -0.51 4.01 4.00 2b3bB1 GLY 110 H 0.19 0.62 -0.36 -0.55 8.43 8.33 2b3bB1 GLY 110 HA2 -0.41 0.04 0.79 -0.51 4.01 3.92 2b3bB1 GLY 110 HA3 -0.63 0.09 0.28 -0.51 4.01 3.23 2b3bB1 ILE 111 H -0.74 0.03 0.21 -0.55 8.25 7.19 2b3bB1 ILE 111 HA -0.31 0.32 0.77 -0.75 4.18 4.20 2b3bB1 ILE 111 HB -0.58 -0.15 -0.03 -0.04 1.89 1.09 2b3bB1 ILE 111 HG12 -0.28 0.11 -0.09 -0.04 1.49 1.19 2b3bB1 ILE 111 HG13 -0.28 -0.06 -0.44 -0.04 1.21 0.39 2b3bB1 ILE 111 HG23 -0.98 0.02 -0.10 -0.04 0.93 -0.17 2b3bB1 ILE 111 HD13 -0.34 -0.00 -0.07 -0.04 0.88 0.43 2b3bB1 TRP 112 H 0.08 0.51 0.25 -0.55 7.97 8.26 2b3bB1 TRP 112 HA 0.05 0.19 0.57 -0.75 4.62 4.68 2b3bB1 TRP 112 HB2 0.06 0.11 -0.03 -0.04 3.23 3.33 2b3bB1 TRP 112 HB3 0.08 -0.04 -0.03 -0.04 3.23 3.19 2b3bB1 TRP 112 HD1 0.10 0.17 -0.21 -0.04 7.22 7.24 2b3bB1 TRP 112 HE1 0.15 0.35 0.02 -0.04 10.20 10.68 2b3bB1 TRP 112 HE3 0.08 0.07 -0.36 -0.04 7.59 7.35 2b3bB1 TRP 112 HZ2 0.07 0.11 -0.04 -0.04 7.44 7.54 2b3bB1 TRP 112 HZ3 0.08 0.19 -0.40 -0.04 7.13 6.95 2b3bB1 TRP 112 HH2 0.07 0.04 -0.02 -0.04 7.19 7.23 2b3bB1 SER 113 H 0.13 0.22 0.14 -0.55 8.46 8.41 2b3bB1 SER 113 HA 0.16 0.13 0.46 -0.75 4.49 4.48 2b3bB1 SER 113 HB2 0.03 -0.06 -0.37 -0.04 3.95 3.52 2b3bB1 SER 113 HB3 0.09 0.09 -0.33 -0.04 3.93 3.75 2b3bB1 VAL 114 H 0.10 0.75 0.21 -0.55 8.24 8.75 2b3bB1 VAL 114 HA -0.02 0.19 0.86 -0.75 4.13 4.41 2b3bB1 VAL 114 HB -0.02 -0.06 0.16 -0.04 2.12 2.16 2b3bB1 VAL 114 HG13 -0.74 0.07 -0.14 -0.04 0.97 0.12 2b3bB1 VAL 114 HG23 0.21 0.00 -0.11 -0.04 0.95 1.01 2b3bB1 PRO 115 HA -0.10 0.07 0.60 -0.51 4.44 4.49 2b3bB1 PRO 115 HB2 -0.40 0.02 -0.02 -0.04 2.28 1.84 2b3bB1 PRO 115 HB3 -0.17 0.01 0.05 -0.04 2.02 1.86 2b3bB1 PRO 115 HG2 -0.68 0.05 -0.02 -0.04 2.03 1.33 2b3bB1 PRO 115 HG3 -0.19 0.02 -0.05 -0.04 2.03 1.76 2b3bB1 PRO 115 HD2 -0.93 0.13 0.15 -0.04 3.68 2.99 2b3bB1 PRO 115 HD3 -0.11 0.27 0.18 -0.04 3.65 3.95 2b3bB1 VAL 116 H -0.02 0.55 0.42 -0.55 8.24 8.65 2b3bB1 VAL 116 HA -0.05 0.38 0.84 -0.75 4.13 4.55 2b3bB1 VAL 116 HB 0.18 0.00 -0.05 -0.04 2.12 2.21 2b3bB1 VAL 116 HG13 0.19 0.00 -0.17 -0.04 0.97 0.95 2b3bB1 VAL 116 HG23 0.02 0.03 0.04 -0.04 0.95 1.00 2b3bB1 ASN 117 H -0.05 0.20 0.23 -0.55 8.53 8.37 2b3bB1 ASN 117 HA -0.10 0.16 0.73 -0.75 4.76 4.79 2b3bB1 ASN 117 HB2 -0.19 0.09 0.02 -0.04 2.88 2.76 2b3bB1 ASN 117 HB3 -0.09 0.09 -0.35 -0.04 2.79 2.40 2b3bB1 ASN 117 HD21 0.22 -0.11 -0.11 -0.04 7.03 6.99 2b3bB1 ASN 117 HD22 -0.12 0.07 -0.15 -0.04 7.74 7.50 2b3bB1 ILE 118 H -0.23 0.81 0.17 -0.55 8.25 8.45 2b3bB1 ILE 118 HA -0.16 0.19 0.69 -0.75 4.18 4.15 2b3bB1 ILE 118 HB -0.68 0.00 0.00 -0.04 1.89 1.17 2b3bB1 ILE 118 HG12 -0.42 -0.06 -0.44 -0.04 1.49 0.54 2b3bB1 ILE 118 HG13 -1.42 0.08 -0.07 -0.04 1.21 -0.24 2b3bB1 ILE 118 HG23 -0.86 -0.02 -0.15 -0.04 0.93 -0.14 2b3bB1 ILE 118 HD13 -0.30 0.01 0.07 -0.04 0.88 0.61 2b3bB1 HIS 119 H 0.14 0.53 0.23 -0.55 8.41 8.77 2b3bB1 HIS 119 HA 0.09 0.18 0.93 -0.75 4.63 5.07 2b3bB1 HIS 119 HB2 0.25 0.00 -0.04 -0.04 3.26 3.43 2b3bB1 HIS 119 HB3 0.23 -0.04 -0.12 -0.04 3.20 3.23 2b3bB1 HIS 119 HD2 0.22 -0.02 -0.15 -0.04 6.97 6.98 2b3bB1 HIS 119 HE1 0.19 0.18 -0.35 -0.04 7.75 7.72 2b3bB1 ARG 120 H 0.10 0.11 0.16 -0.55 8.46 8.28 2b3bB1 ARG 120 HA -0.12 0.35 0.94 -0.75 4.34 4.76 2b3bB1 ARG 120 HB2 -0.75 0.08 -0.09 -0.04 1.90 1.09 2b3bB1 ARG 120 HB3 -0.23 -0.03 0.04 -0.04 1.80 1.54 2b3bB1 ARG 120 HG2 -0.38 -0.11 -0.33 -0.04 1.67 0.80 2b3bB1 ARG 120 HG3 -0.98 0.00 -0.03 -0.04 1.67 0.62 2b3bB1 ARG 120 HD2 -1.26 0.04 -0.08 -0.04 3.22 1.87 2b3bB1 ARG 120 HD3 -0.36 0.00 -0.14 -0.04 3.22 2.68 2b3bB1 SER 121 H -0.05 0.76 0.24 -0.55 8.46 8.86 2b3bB1 SER 121 HA 0.04 -0.05 0.49 -0.75 4.49 4.21 2b3bB1 SER 121 HB2 0.10 -0.06 -0.02 -0.04 3.95 3.92 2b3bB1 SER 121 HB3 -0.05 0.08 0.08 -0.04 3.93 3.99 2b3bB1 ASN 122 H -0.15 0.10 0.02 -0.55 8.53 7.95 2b3bB1 ASN 122 HA -0.06 0.14 0.32 -0.75 4.76 4.40 2b3bB1 ASN 122 HB2 -0.13 0.03 0.15 -0.04 2.88 2.89 2b3bB1 ASN 122 HB3 -0.16 -0.02 0.07 -0.04 2.79 2.64 2b3bB1 ASN 122 HD21 -0.10 0.63 0.22 -0.04 7.03 7.73 2b3bB1 ASN 122 HD22 -0.12 0.00 0.10 -0.04 7.74 7.68 2b3bB1 VAL 123 H -0.06 0.51 0.16 -0.55 8.24 8.30 2b3bB1 VAL 123 HA -0.28 0.24 1.01 -0.75 4.13 4.35 2b3bB1 VAL 123 HB -0.33 0.17 0.02 -0.04 2.12 1.94 2b3bB1 VAL 123 HG13 -1.32 0.01 -0.15 -0.04 0.97 -0.53 2b3bB1 VAL 123 HG23 -0.18 -0.04 -0.35 -0.04 0.95 0.34 2b3bB1 MET 124 H -0.32 0.77 0.21 -0.55 8.47 8.57 2b3bB1 MET 124 HA -0.07 0.27 1.05 -0.75 4.52 5.01 2b3bB1 MET 124 HB2 -0.12 -0.08 -0.07 -0.04 2.15 1.84 2b3bB1 MET 124 HB3 -0.05 0.04 0.02 -0.04 2.03 2.01 2b3bB1 MET 124 HG2 0.33 0.03 -0.29 -0.04 2.63 2.66 2b3bB1 MET 124 HG3 0.20 -0.05 -0.04 -0.04 2.56 2.63 2b3bB1 MET 124 HE3 -0.17 0.02 -0.12 -0.04 2.10 1.79 2b3bB1 TRP 125 H 0.29 0.59 0.42 -0.55 7.97 8.72 2b3bB1 TRP 125 HA 0.22 0.30 1.02 -0.75 4.62 5.40 2b3bB1 TRP 125 HB2 0.15 -0.06 0.07 -0.04 3.23 3.35 2b3bB1 TRP 125 HB3 0.12 0.03 0.04 -0.04 3.23 3.38 2b3bB1 TRP 125 HD1 0.05 0.02 -0.11 -0.04 7.22 7.14 2b3bB1 TRP 125 HE1 -0.21 0.36 -0.08 -0.04 10.20 10.24 2b3bB1 TRP 125 HE3 0.30 0.17 -0.09 -0.04 7.59 7.93 2b3bB1 TRP 125 HZ2 -0.41 -0.07 -0.27 -0.04 7.44 6.66 2b3bB1 TRP 125 HZ3 -0.25 -0.03 -0.13 -0.04 7.13 6.68 2b3bB1 TRP 125 HH2 -1.24 -0.02 -0.04 -0.04 7.19 5.85 2b3bB1 TYR 126 H 0.18 0.51 0.34 -0.55 8.29 8.77 2b3bB1 TYR 126 HA 0.25 0.25 0.65 -0.75 4.56 4.95 2b3bB1 TYR 126 HB2 0.18 0.02 0.04 -0.04 3.06 3.25 2b3bB1 TYR 126 HB3 0.43 0.10 -0.12 -0.04 2.98 3.34 2b3bB1 TYR 126 HD2 0.18 -0.02 -0.51 -0.04 7.15 6.75 2b3bB1 TYR 126 HE2 -0.00 0.01 -0.26 -0.04 6.85 6.56 2b3bB1 LEU 127 H 0.27 0.31 0.14 -0.55 8.37 8.55 2b3bB1 LEU 127 HA 0.14 0.18 0.81 -0.75 4.35 4.73 2b3bB1 LEU 127 HB2 0.07 0.08 0.23 -0.04 1.64 1.98 2b3bB1 LEU 127 HB3 0.01 -0.18 0.11 -0.04 1.64 1.54 2b3bB1 LEU 127 HG 0.09 0.22 0.15 -0.04 1.64 2.05 2b3bB1 LEU 127 HD13 0.17 -0.03 -0.15 -0.04 0.93 0.87 2b3bB1 LEU 127 HD23 0.04 0.07 0.12 -0.04 0.89 1.08 2b3bB1 PRO 128 HA 0.23 0.05 0.28 -0.51 4.44 4.49 2b3bB1 PRO 128 HB2 0.01 0.09 0.01 -0.04 2.28 2.35 2b3bB1 PRO 128 HB3 0.05 0.04 0.05 -0.04 2.02 2.12 2b3bB1 PRO 128 HG2 -0.06 0.25 -0.19 -0.04 2.03 1.99 2b3bB1 PRO 128 HG3 -0.05 -0.02 -0.10 -0.04 2.03 1.82 2b3bB1 PRO 128 HD2 0.04 0.23 -0.14 -0.04 3.68 3.76 2b3bB1 PRO 128 HD3 -0.02 0.13 -0.04 -0.04 3.65 3.68 2b3bB1 ALA 129 H -0.00 0.19 -0.26 -0.55 8.40 7.78 2b3bB1 ALA 129 HA -0.06 0.07 0.46 -0.75 4.34 4.06 2b3bB1 ALA 129 HB3 -0.06 0.03 0.06 -0.04 1.41 1.40 2b3bB1 LYS 130 H -0.13 0.22 -0.16 -0.55 8.42 7.79 2b3bB1 LYS 130 HA -0.67 0.10 0.62 -0.75 4.32 3.62 2b3bB1 LYS 130 HB2 -0.28 0.04 0.21 -0.04 1.87 1.80 2b3bB1 LYS 130 HB3 -1.57 0.04 0.04 -0.04 1.79 0.26 2b3bB1 LYS 130 HG2 -0.17 -0.10 0.09 -0.04 1.46 1.24 2b3bB1 LYS 130 HG3 -0.18 0.11 0.11 -0.04 1.46 1.46 2b3bB1 LYS 130 HD2 -0.39 -0.05 -0.04 -0.04 1.69 1.17 2b3bB1 LYS 130 HD3 -0.18 0.03 -0.00 -0.04 1.68 1.49 2b3bB1 LYS 130 HE2 -0.23 0.04 0.07 -0.04 2.99 2.83 2b3bB1 LYS 130 HE3 -1.08 -0.02 0.04 -0.04 2.99 1.89 2b3bB1 LEU 131 H -0.02 0.43 -0.02 -0.55 8.37 8.21 2b3bB1 LEU 131 HA 0.31 0.02 0.38 -0.75 4.35 4.30 2b3bB1 LEU 131 HB2 0.11 0.00 0.05 -0.04 1.64 1.76 2b3bB1 LEU 131 HB3 0.08 0.25 -0.10 -0.04 1.64 1.84 2b3bB1 LEU 131 HG 0.16 -0.01 -0.24 -0.04 1.64 1.51 2b3bB1 LEU 131 HD13 0.16 0.01 -0.06 -0.04 0.93 1.00 2b3bB1 LEU 131 HD23 -0.05 -0.03 -0.24 -0.04 0.89 0.54 2b3bB1 LYS 132 H -0.03 0.48 -0.19 -0.55 8.42 8.12 2b3bB1 LYS 132 HA 0.01 0.04 0.50 -0.75 4.32 4.11 2b3bB1 LYS 132 HB2 -0.01 0.09 0.15 -0.04 1.87 2.06 2b3bB1 LYS 132 HB3 -0.06 0.05 0.15 -0.04 1.79 1.90 2b3bB1 LYS 132 HG2 -0.02 0.01 -0.10 -0.04 1.46 1.30 2b3bB1 LYS 132 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 2b3bB1 LYS 132 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2b3bB1 LYS 132 HD3 -0.03 -0.00 0.00 -0.04 1.68 1.61 2b3bB1 LYS 132 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.88 2b3bB1 LYS 132 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 2b3bB1 GLY 133 H -0.18 0.47 -0.14 -0.55 8.43 8.03 2b3bB1 GLY 133 HA2 -0.08 -0.02 0.41 -0.51 4.01 3.80 2b3bB1 GLY 133 HA3 -0.25 0.03 0.35 -0.51 4.01 3.63 2b3bB1 TRP 134 H -0.00 0.36 -0.35 -0.55 7.97 7.43 2b3bB1 TRP 134 HA -0.01 0.11 0.73 -0.75 4.62 4.70 2b3bB1 TRP 134 HB2 -0.03 -0.01 0.05 -0.04 3.23 3.20 2b3bB1 TRP 134 HB3 -0.02 -0.06 0.04 -0.04 3.23 3.14 2b3bB1 TRP 134 HD1 -0.01 0.04 -0.02 -0.04 7.22 7.19 2b3bB1 TRP 134 HE1 -0.02 0.01 -0.05 -0.04 10.20 10.11 2b3bB1 TRP 134 HE3 -0.10 -0.05 -0.23 -0.04 7.59 7.17 2b3bB1 TRP 134 HZ2 -0.03 0.14 -0.04 -0.04 7.44 7.47 2b3bB1 TRP 134 HZ3 -0.18 -0.06 -0.05 -0.04 7.13 6.80 2b3bB1 TRP 134 HH2 -0.06 0.11 -0.18 -0.04 7.19 7.02 2b3bB1 GLY 135 H 0.11 0.35 -0.28 -0.55 8.43 8.06 2b3bB1 GLY 135 HA2 0.06 0.02 0.31 -0.51 4.01 3.89 2b3bB1 GLY 135 HA3 0.08 0.01 0.44 -0.51 4.01 4.02 2b3bB1 VAL 136 H 0.14 0.54 0.05 -0.55 8.24 8.43 2b3bB1 VAL 136 HA 0.05 0.14 0.91 -0.75 4.13 4.48 2b3bB1 VAL 136 HB 0.08 -0.01 0.06 -0.04 2.12 2.21 2b3bB1 VAL 136 HG13 0.06 0.04 -0.22 -0.04 0.97 0.80 2b3bB1 VAL 136 HG23 0.20 -0.01 -0.13 -0.04 0.95 0.96 2b3bB1 ASN 137 H 0.02 0.10 0.09 -0.55 8.53 8.19 2b3bB1 ASN 137 HA -0.01 0.21 0.79 -0.75 4.76 4.99 2b3bB1 ASN 137 HB2 -0.03 -0.08 -0.04 -0.04 2.88 2.69 2b3bB1 ASN 137 HB3 -0.05 0.10 -0.08 -0.04 2.79 2.72 2b3bB1 ASN 137 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.93 2b3bB1 ASN 137 HD22 -0.02 -0.05 -0.04 -0.04 7.74 7.59 2b3bB1 PRO 138 HA -0.15 0.14 0.53 -0.51 4.44 4.46 2b3bB1 PRO 138 HB2 -0.33 0.05 -0.13 -0.04 2.28 1.84 2b3bB1 PRO 138 HB3 -1.11 0.01 -0.05 -0.04 2.02 0.83 2b3bB1 PRO 138 HG2 -0.15 0.00 0.04 -0.04 2.03 1.88 2b3bB1 PRO 138 HG3 -0.30 0.03 -0.02 -0.04 2.03 1.69 2b3bB1 PRO 138 HD2 -0.09 0.07 0.16 -0.04 3.68 3.77 2b3bB1 PRO 138 HD3 -0.16 0.16 0.06 -0.04 3.65 3.66 2b3bB1 PRO 139 HA -0.14 -0.02 0.31 -0.51 4.44 4.08 2b3bB1 PRO 139 HB2 -0.18 -0.01 -0.05 -0.04 2.28 2.00 2b3bB1 PRO 139 HB3 -0.14 0.04 -0.32 -0.04 2.02 1.56 2b3bB1 PRO 139 HG2 -0.40 0.00 0.04 -0.04 2.03 1.64 2b3bB1 PRO 139 HG3 -0.57 0.08 0.07 -0.04 2.03 1.56 2b3bB1 PRO 139 HD2 -0.65 0.07 0.13 -0.04 3.68 3.19 2b3bB1 PRO 139 HD3 -0.30 0.33 0.22 -0.04 3.65 3.86 2b3bB1 ARG 140 H -0.13 0.08 0.18 -0.55 8.46 8.03 2b3bB1 ARG 140 HA -0.19 0.25 0.75 -0.75 4.34 4.39 2b3bB1 ARG 140 HB2 -0.09 -0.03 0.10 -0.04 1.90 1.83 2b3bB1 ARG 140 HB3 -0.10 -0.03 0.09 -0.04 1.80 1.72 2b3bB1 ARG 140 HG2 -0.10 0.03 -0.00 -0.04 1.67 1.56 2b3bB1 ARG 140 HG3 -0.10 0.13 -0.04 -0.04 1.67 1.62 2b3bB1 ARG 140 HD2 -0.06 0.04 0.00 -0.04 3.22 3.16 2b3bB1 ARG 140 HD3 -0.06 -0.00 0.01 -0.04 3.22 3.12 2b3bB1 THR 141 H -0.17 0.12 0.07 -0.55 8.28 7.75 2b3bB1 THR 141 HA -0.26 0.21 0.77 -0.75 4.39 4.36 2b3bB1 THR 141 HB -0.03 0.03 0.12 -0.04 4.32 4.39 2b3bB1 THR 141 HG23 -0.07 0.05 -0.14 -0.04 1.22 1.03 2b3bB1 TRP 142 H -0.03 0.28 0.01 -0.55 7.97 7.68 2b3bB1 TRP 142 HA -0.03 0.13 0.44 -0.75 4.62 4.40 2b3bB1 TRP 142 HB2 -0.05 0.02 0.05 -0.04 3.23 3.21 2b3bB1 TRP 142 HB3 -0.04 0.06 -0.02 -0.04 3.23 3.18 2b3bB1 TRP 142 HD1 -0.12 0.01 -0.06 -0.04 7.22 7.00 2b3bB1 TRP 142 HE1 -0.19 0.12 -0.15 -0.04 10.20 9.93 2b3bB1 TRP 142 HE3 -0.41 -0.06 -0.01 -0.04 7.59 7.07 2b3bB1 TRP 142 HZ2 -0.21 -0.05 -0.19 -0.04 7.44 6.95 2b3bB1 TRP 142 HZ3 -2.12 0.04 -0.07 -0.04 7.13 4.94 2b3bB1 TRP 142 HH2 -0.41 -0.01 -0.07 -0.04 7.19 6.66 2b3bB1 ASP 143 H 0.13 0.10 -0.12 -0.55 8.40 7.96 2b3bB1 ASP 143 HA 0.13 0.14 0.43 -0.75 4.63 4.58 2b3bB1 ASP 143 HB2 0.05 -0.06 0.08 -0.04 2.71 2.75 2b3bB1 ASP 143 HB3 0.05 0.08 -0.01 -0.04 2.70 2.77 2b3bB1 LYS 144 H 0.02 0.00 -0.28 -0.55 8.42 7.61 2b3bB1 LYS 144 HA 0.01 0.12 0.40 -0.75 4.32 4.09 2b3bB1 LYS 144 HB2 -0.06 -0.11 0.14 -0.04 1.87 1.79 2b3bB1 LYS 144 HB3 -0.05 0.10 0.05 -0.04 1.79 1.85 2b3bB1 LYS 144 HG2 -0.02 0.11 0.01 -0.04 1.46 1.51 2b3bB1 LYS 144 HG3 -0.02 -0.07 0.02 -0.04 1.46 1.35 2b3bB1 LYS 144 HD2 -0.08 -0.31 0.10 -0.04 1.69 1.37 2b3bB1 LYS 144 HD3 -0.05 0.12 0.03 -0.04 1.68 1.73 2b3bB1 LYS 144 HE2 -0.03 0.06 -0.01 -0.04 2.99 2.98 2b3bB1 LYS 144 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2b3bB1 PHE 145 H 0.11 0.46 -0.13 -0.55 8.34 8.23 2b3bB1 PHE 145 HA -0.18 0.06 0.47 -0.75 4.62 4.22 2b3bB1 PHE 145 HB2 -0.33 0.00 0.05 -0.04 3.15 2.83 2b3bB1 PHE 145 HB3 0.19 0.06 0.15 -0.04 3.06 3.42 2b3bB1 PHE 145 HD2 -0.14 0.03 -0.16 -0.04 7.28 6.97 2b3bB1 PHE 145 HE2 0.08 0.03 -0.08 -0.04 7.38 7.37 2b3bB1 PHE 145 HZ 0.26 0.02 -0.10 -0.04 7.32 7.45 2b3bB1 LEU 146 H 0.29 0.50 -0.21 -0.55 8.37 8.40 2b3bB1 LEU 146 HA 0.15 0.07 0.34 -0.75 4.35 4.16 2b3bB1 LEU 146 HB2 0.15 0.09 0.13 -0.04 1.64 1.96 2b3bB1 LEU 146 HB3 0.11 -0.00 -0.02 -0.04 1.64 1.70 2b3bB1 LEU 146 HG 0.38 0.07 0.02 -0.04 1.64 2.07 2b3bB1 LEU 146 HD13 0.12 -0.03 -0.07 -0.04 0.93 0.92 2b3bB1 LEU 146 HD23 0.23 -0.01 -0.20 -0.04 0.89 0.86 2b3bB1 ALA 147 H 0.05 0.37 -0.16 -0.55 8.40 8.11 2b3bB1 ALA 147 HA 0.01 0.04 0.50 -0.75 4.34 4.13 2b3bB1 ALA 147 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 2b3bB1 THR 148 H -0.05 0.61 -0.07 -0.55 8.28 8.23 2b3bB1 THR 148 HA -0.03 0.03 0.49 -0.75 4.39 4.12 2b3bB1 THR 148 HB -0.13 0.07 0.18 -0.04 4.32 4.40 2b3bB1 THR 148 HG23 0.10 0.01 -0.07 -0.04 1.22 1.21 2b3bB1 CYS 149 H -0.19 0.61 -0.10 -0.55 8.50 8.27 2b3bB1 CYS 149 HA -0.14 0.00 0.47 -0.75 4.58 4.16 2b3bB1 CYS 149 HB2 -0.14 0.07 0.14 -0.04 2.97 2.99 2b3bB1 CYS 149 HB3 -0.09 0.03 0.05 -0.04 2.97 2.92 2b3bB1 GLN 150 H -0.05 0.45 -0.21 -0.55 8.47 8.11 2b3bB1 GLN 150 HA -0.04 0.04 0.51 -0.75 4.36 4.12 2b3bB1 GLN 150 HB2 -0.01 0.06 0.15 -0.04 2.15 2.31 2b3bB1 GLN 150 HB3 -0.02 0.10 0.17 -0.04 2.02 2.23 2b3bB1 GLN 150 HG2 -0.02 -0.01 -0.14 -0.04 2.40 2.20 2b3bB1 GLN 150 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.37 2b3bB1 GLN 150 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 2b3bB1 GLN 150 HE22 -0.00 0.02 -0.05 -0.04 7.69 7.61 2b3bB1 THR 151 H -0.04 0.55 -0.05 -0.55 8.28 8.19 2b3bB1 THR 151 HA -0.03 -0.02 0.47 -0.75 4.39 4.05 2b3bB1 THR 151 HB -0.04 0.15 0.23 -0.04 4.32 4.62 2b3bB1 THR 151 HG23 -0.02 -0.00 -0.09 -0.04 1.22 1.06 2b3bB1 LEU 152 H -0.12 0.64 -0.08 -0.55 8.37 8.27 2b3bB1 LEU 152 HA -0.26 0.03 0.34 -0.75 4.35 3.71 2b3bB1 LEU 152 HB2 -0.25 0.08 0.16 -0.04 1.64 1.60 2b3bB1 LEU 152 HB3 -0.53 -0.06 -0.01 -0.04 1.64 1.00 2b3bB1 LEU 152 HG -0.17 0.12 0.03 -0.04 1.64 1.59 2b3bB1 LEU 152 HD13 -0.31 -0.04 -0.08 -0.04 0.93 0.46 2b3bB1 LEU 152 HD23 -0.63 -0.01 -0.05 -0.04 0.89 0.17 2b3bB1 LYS 153 H -0.12 0.65 -0.09 -0.55 8.42 8.31 2b3bB1 LYS 153 HA -0.11 0.23 0.38 -0.75 4.32 4.06 2b3bB1 LYS 153 HB2 -0.05 0.03 0.16 -0.04 1.87 1.96 2b3bB1 LYS 153 HB3 -0.05 -0.11 -0.01 -0.04 1.79 1.58 2b3bB1 LYS 153 HG2 -0.07 0.14 0.07 -0.04 1.46 1.55 2b3bB1 LYS 153 HG3 -0.07 0.22 0.10 -0.04 1.46 1.67 2b3bB1 LYS 153 HD2 -0.02 -0.10 0.00 -0.04 1.69 1.53 2b3bB1 LYS 153 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.61 2b3bB1 LYS 153 HE2 -0.02 0.05 0.08 -0.04 2.99 3.07 2b3bB1 LYS 153 HE3 -0.00 -0.12 -0.03 -0.04 2.99 2.79 2b3bB1 GLN 154 H -0.06 0.55 -0.19 -0.55 8.47 8.22 2b3bB1 GLN 154 HA -0.03 0.00 0.54 -0.75 4.36 4.12 2b3bB1 GLN 154 HB2 -0.03 0.19 0.19 -0.04 2.15 2.45 2b3bB1 GLN 154 HB3 -0.02 -0.08 0.09 -0.04 2.02 1.96 2b3bB1 GLN 154 HG2 -0.02 -0.08 0.06 -0.04 2.40 2.32 2b3bB1 GLN 154 HG3 -0.03 0.01 0.04 -0.04 2.39 2.38 2b3bB1 GLN 154 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.83 2b3bB1 GLN 154 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.61 2b3bB1 LYS 155 H -0.09 0.35 -0.37 -0.55 8.42 7.76 2b3bB1 LYS 155 HA -0.02 0.07 0.76 -0.75 4.32 4.38 2b3bB1 LYS 155 HB2 -0.16 0.12 0.13 -0.04 1.87 1.91 2b3bB1 LYS 155 HB3 -0.01 -0.07 0.18 -0.04 1.79 1.85 2b3bB1 LYS 155 HG2 0.00 -0.07 0.02 -0.04 1.46 1.37 2b3bB1 LYS 155 HG3 -0.05 0.18 0.00 -0.04 1.46 1.55 2b3bB1 LYS 155 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.62 2b3bB1 LYS 155 HD3 0.10 -0.05 0.07 -0.04 1.68 1.76 2b3bB1 LYS 155 HE2 0.11 0.04 0.04 -0.04 2.99 3.14 2b3bB1 LYS 155 HE3 0.05 -0.11 0.01 -0.04 2.99 2.90 2b3bB1 GLY 156 H -0.07 0.48 -0.53 -0.55 8.43 7.77 2b3bB1 GLY 156 HA2 -0.03 -0.00 0.26 -0.51 4.01 3.72 2b3bB1 GLY 156 HA3 -0.02 0.08 0.59 -0.51 4.01 4.15 2b3bB1 LEU 157 H -0.18 0.50 -0.16 -0.55 8.37 7.98 2b3bB1 LEU 157 HA -0.11 0.07 0.69 -0.75 4.35 4.25 2b3bB1 LEU 157 HB2 -0.54 0.06 -0.04 -0.04 1.64 1.08 2b3bB1 LEU 157 HB3 -0.40 -0.05 -0.12 -0.04 1.64 1.04 2b3bB1 LEU 157 HG -0.24 -0.09 -0.43 -0.04 1.64 0.84 2b3bB1 LEU 157 HD13 -0.07 0.00 -0.24 -0.04 0.93 0.58 2b3bB1 LEU 157 HD23 -1.01 -0.03 -0.18 -0.04 0.89 -0.38 2b3bB1 GLU 158 H -0.05 0.26 0.01 -0.55 8.60 8.28 2b3bB1 GLU 158 HA -0.04 0.07 0.25 -0.75 4.29 3.81 2b3bB1 GLU 158 HB2 -0.01 -0.04 0.07 -0.04 2.09 2.07 2b3bB1 GLU 158 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.88 2b3bB1 GLU 158 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 2b3bB1 GLU 158 HG3 -0.01 0.08 0.08 -0.04 2.34 2.45 2b3bB1 ALA 159 H -0.05 0.08 -0.41 -0.55 8.40 7.48 2b3bB1 ALA 159 HA -0.00 0.33 0.71 -0.75 4.34 4.62 2b3bB1 ALA 159 HB3 0.02 -0.02 -0.11 -0.04 1.41 1.26 2b3bB1 PRO 160 HA -0.17 -0.06 0.41 -0.51 4.44 4.11 2b3bB1 PRO 160 HB2 -0.03 -0.01 0.00 -0.04 2.28 2.20 2b3bB1 PRO 160 HB3 -0.18 -0.04 0.09 -0.04 2.02 1.84 2b3bB1 PRO 160 HG2 -0.10 0.03 0.12 -0.04 2.03 2.05 2b3bB1 PRO 160 HG3 -0.18 0.10 0.01 -0.04 2.03 1.91 2b3bB1 PRO 160 HD2 -0.01 0.23 0.20 -0.04 3.68 4.05 2b3bB1 PRO 160 HD3 -0.07 0.28 -0.41 -0.04 3.65 3.41 2b3bB1 LEU 161 H 0.10 0.74 -0.15 -0.55 8.37 8.52 2b3bB1 LEU 161 HA 0.33 0.10 0.93 -0.75 4.35 4.96 2b3bB1 LEU 161 HB2 0.51 -0.04 -0.10 -0.04 1.64 1.97 2b3bB1 LEU 161 HB3 0.22 0.05 -0.33 -0.04 1.64 1.54 2b3bB1 LEU 161 HG 0.23 0.07 -0.39 -0.04 1.64 1.51 2b3bB1 LEU 161 HD13 0.44 -0.00 -0.09 -0.04 0.93 1.24 2b3bB1 LEU 161 HD23 0.20 -0.02 -0.16 -0.04 0.89 0.86 2b3bB1 ALA 162 H 0.22 0.73 0.33 -0.55 8.40 9.13 2b3bB1 ALA 162 HA 0.11 0.06 0.83 -0.75 4.34 4.59 2b3bB1 ALA 162 HB3 0.14 -0.02 0.06 -0.04 1.41 1.55 2b3bB1 LEU 163 H 0.08 0.30 0.23 -0.55 8.37 8.44 2b3bB1 LEU 163 HA 0.09 0.04 0.59 -0.75 4.35 4.31 2b3bB1 LEU 163 HB2 0.11 0.10 -0.33 -0.04 1.64 1.47 2b3bB1 LEU 163 HB3 0.07 0.03 -0.02 -0.04 1.64 1.68 2b3bB1 LEU 163 HG 0.06 0.11 -0.11 -0.04 1.64 1.66 2b3bB1 LEU 163 HD13 0.11 -0.06 -0.06 -0.04 0.93 0.88 2b3bB1 LEU 163 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 2b3bB1 GLY 164 H -0.01 0.06 -0.01 -0.55 8.43 7.92 2b3bB1 GLY 164 HA2 -0.00 0.29 0.94 -0.51 4.01 4.72 2b3bB1 GLY 164 HA3 -0.04 -0.09 0.25 -0.51 4.01 3.62 2b3bB1 GLU 165 H -0.10 0.30 0.18 -0.55 8.60 8.42 2b3bB1 GLU 165 HA -0.01 0.21 0.20 -0.75 4.29 3.93 2b3bB1 GLU 165 HB2 0.05 -0.10 0.17 -0.04 2.09 2.16 2b3bB1 GLU 165 HB3 0.02 0.23 0.06 -0.04 1.99 2.25 2b3bB1 GLU 165 HG2 -0.13 -0.00 0.15 -0.04 2.34 2.31 2b3bB1 GLU 165 HG3 -0.24 -0.23 -0.07 -0.04 2.34 1.76 2b3bB1 ASN 166 H 0.04 0.26 0.17 -0.55 8.53 8.45 2b3bB1 ASN 166 HA 0.07 0.13 0.31 -0.75 4.76 4.52 2b3bB1 ASN 166 HB2 0.07 0.11 0.16 -0.04 2.88 3.17 2b3bB1 ASN 166 HB3 0.12 -0.05 0.16 -0.04 2.79 2.97 2b3bB1 ASN 166 HD21 0.02 0.21 0.09 -0.04 7.03 7.30 2b3bB1 ASN 166 HD22 0.04 0.04 0.02 -0.04 7.74 7.80 2b3bB1 TRP 167 H 0.24 0.12 -0.11 -0.55 7.97 7.67 2b3bB1 TRP 167 HA 0.12 0.07 0.35 -0.75 4.62 4.40 2b3bB1 TRP 167 HB2 0.06 0.05 0.07 -0.04 3.23 3.36 2b3bB1 TRP 167 HB3 0.04 0.05 0.08 -0.04 3.23 3.36 2b3bB1 TRP 167 HD1 0.05 0.04 -0.00 -0.04 7.22 7.26 2b3bB1 TRP 167 HE1 0.15 -0.11 0.02 -0.04 10.20 10.22 2b3bB1 TRP 167 HE3 0.25 -0.02 -0.26 -0.04 7.59 7.52 2b3bB1 TRP 167 HZ2 0.46 -0.12 0.04 -0.04 7.44 7.77 2b3bB1 TRP 167 HZ3 0.52 0.00 -0.04 -0.04 7.13 7.58 2b3bB1 TRP 167 HH2 0.13 0.01 0.00 -0.04 7.19 7.30 2b3bB1 THR 168 H -0.73 0.39 -0.28 -0.55 8.28 7.12 2b3bB1 THR 168 HA -0.46 0.00 0.51 -0.75 4.39 3.69 2b3bB1 THR 168 HB -0.26 0.06 0.10 -0.04 4.32 4.18 2b3bB1 THR 168 HG23 -1.11 -0.03 -0.02 -0.04 1.22 0.02 2b3bB1 GLN 169 H 0.03 0.41 -0.29 -0.55 8.47 8.08 2b3bB1 GLN 169 HA 0.26 0.10 0.55 -0.75 4.36 4.52 2b3bB1 GLN 169 HB2 0.18 0.10 0.14 -0.04 2.15 2.53 2b3bB1 GLN 169 HB3 0.36 0.01 0.02 -0.04 2.02 2.36 2b3bB1 GLN 169 HG2 0.13 0.01 -0.07 -0.04 2.40 2.44 2b3bB1 GLN 169 HG3 0.06 0.08 -0.18 -0.04 2.39 2.31 2b3bB1 GLN 169 HE21 0.05 -0.11 -0.15 -0.04 6.97 6.73 2b3bB1 GLN 169 HE22 0.05 0.12 -0.16 -0.04 7.69 7.66 2b3bB1 GLN 170 H 0.23 0.51 0.04 -0.55 8.47 8.70 2b3bB1 GLN 170 HA 0.27 0.06 0.52 -0.75 4.36 4.47 2b3bB1 GLN 170 HB2 0.36 0.12 0.13 -0.04 2.15 2.72 2b3bB1 GLN 170 HB3 0.39 -0.07 -0.01 -0.04 2.02 2.29 2b3bB1 GLN 170 HG2 0.18 0.02 -0.06 -0.04 2.40 2.50 2b3bB1 GLN 170 HG3 0.20 0.14 -0.01 -0.04 2.39 2.67 2b3bB1 GLN 170 HE21 0.15 0.03 -0.05 -0.04 6.97 7.06 2b3bB1 GLN 170 HE22 0.16 -0.00 -0.16 -0.04 7.69 7.64 2b3bB1 HIS 171 H 0.40 0.43 -0.35 -0.55 8.41 8.36 2b3bB1 HIS 171 HA 0.34 -0.11 0.39 -0.75 4.63 4.51 2b3bB1 HIS 171 HB2 0.57 0.02 0.15 -0.04 3.26 3.97 2b3bB1 HIS 171 HB3 0.23 0.25 0.21 -0.04 3.20 3.84 2b3bB1 HIS 171 HD2 0.19 0.17 -0.38 -0.04 6.97 6.90 2b3bB1 HIS 171 HE1 0.20 -0.07 0.05 -0.04 7.75 7.89 2b3bB1 LEU 172 H 0.34 0.50 -0.17 -0.55 8.37 8.49 2b3bB1 LEU 172 HA 0.25 0.02 0.45 -0.75 4.35 4.31 2b3bB1 LEU 172 HB2 0.25 0.06 0.18 -0.04 1.64 2.09 2b3bB1 LEU 172 HB3 0.39 0.11 0.22 -0.04 1.64 2.31 2b3bB1 LEU 172 HG 0.29 -0.03 -0.27 -0.04 1.64 1.59 2b3bB1 LEU 172 HD13 0.10 -0.02 0.02 -0.04 0.93 0.98 2b3bB1 LEU 172 HD23 0.07 0.01 -0.06 -0.04 0.89 0.87 2b3bB1 TRP 173 H 0.35 0.55 -0.20 -0.55 7.97 8.12 2b3bB1 TRP 173 HA -0.37 0.01 0.37 -0.75 4.62 3.88 2b3bB1 TRP 173 HB2 -0.99 0.09 0.10 -0.04 3.23 2.40 2b3bB1 TRP 173 HB3 -0.16 0.10 0.16 -0.04 3.23 3.28 2b3bB1 TRP 173 HD1 -2.28 0.04 -0.05 -0.04 7.22 4.89 2b3bB1 TRP 173 HE1 -2.92 -0.00 -0.15 -0.04 10.20 7.08 2b3bB1 TRP 173 HE3 0.10 0.05 -0.23 -0.04 7.59 7.47 2b3bB1 TRP 173 HZ2 -0.28 0.07 -0.05 -0.04 7.44 7.13 2b3bB1 TRP 173 HZ3 0.47 -0.04 -0.07 -0.04 7.13 7.45 2b3bB1 TRP 173 HH2 0.35 0.03 -0.05 -0.04 7.19 7.48 2b3bB1 GLU 174 H 0.24 0.50 -0.22 -0.55 8.60 8.58 2b3bB1 GLU 174 HA -0.21 0.02 0.39 -0.75 4.29 3.74 2b3bB1 GLU 174 HB2 -0.08 -0.05 0.09 -0.04 2.09 2.01 2b3bB1 GLU 174 HB3 0.41 -0.01 0.11 -0.04 1.99 2.45 2b3bB1 GLU 174 HG2 -0.07 0.34 0.14 -0.04 2.34 2.71 2b3bB1 GLU 174 HG3 -0.21 0.02 -0.16 -0.04 2.34 1.96 2b3bB1 SER 175 H -0.09 0.41 -0.23 -0.55 8.46 7.99 2b3bB1 SER 175 HA -0.20 0.01 0.54 -0.75 4.49 4.08 2b3bB1 SER 175 HB2 0.09 0.18 0.12 -0.04 3.95 4.31 2b3bB1 SER 175 HB3 0.22 0.03 -0.09 -0.04 3.93 4.05 2b3bB1 VAL 176 H -0.24 0.48 -0.09 -0.55 8.24 7.84 2b3bB1 VAL 176 HA -0.33 0.05 0.39 -0.75 4.13 3.47 2b3bB1 VAL 176 HB -0.61 0.07 0.16 -0.04 2.12 1.71 2b3bB1 VAL 176 HG13 -0.59 -0.03 -0.08 -0.04 0.97 0.23 2b3bB1 VAL 176 HG23 -0.91 0.04 -0.04 -0.04 0.95 -0.00 2b3bB1 ALA 177 H -0.87 0.76 -0.02 -0.55 8.40 7.72 2b3bB1 ALA 177 HA -0.53 -0.02 0.35 -0.75 4.34 3.39 2b3bB1 ALA 177 HB3 -1.00 0.00 0.05 -0.04 1.41 0.43 2b3bB1 LEU 178 H -0.48 0.50 -0.32 -0.55 8.37 7.52 2b3bB1 LEU 178 HA -0.20 -0.02 0.31 -0.75 4.35 3.68 2b3bB1 LEU 178 HB2 -0.87 -0.04 0.06 -0.04 1.64 0.75 2b3bB1 LEU 178 HB3 -0.36 0.12 0.11 -0.04 1.64 1.47 2b3bB1 LEU 178 HG -0.17 0.09 -0.28 -0.04 1.64 1.24 2b3bB1 LEU 178 HD13 -0.24 -0.02 -0.15 -0.04 0.93 0.47 2b3bB1 LEU 178 HD23 -0.26 -0.02 -0.10 -0.04 0.89 0.48 2b3bB1 ALA 179 H -0.08 0.48 -0.24 -0.55 8.40 8.02 2b3bB1 ALA 179 HA -0.01 0.20 0.38 -0.75 4.34 4.16 2b3bB1 ALA 179 HB3 0.27 -0.01 0.08 -0.04 1.41 1.70 2b3bB1 VAL 180 H -0.09 0.56 -0.08 -0.55 8.24 8.09 2b3bB1 VAL 180 HA -0.00 0.01 0.41 -0.75 4.13 3.79 2b3bB1 VAL 180 HB -0.16 0.03 0.11 -0.04 2.12 2.06 2b3bB1 VAL 180 HG13 -0.05 -0.03 -0.19 -0.04 0.97 0.66 2b3bB1 VAL 180 HG23 -0.11 0.00 -0.02 -0.04 0.95 0.78 2b3bB1 LEU 181 H -0.06 0.62 -0.08 -0.55 8.37 8.31 2b3bB1 LEU 181 HA -0.01 0.08 0.56 -0.75 4.35 4.22 2b3bB1 LEU 181 HB2 0.07 0.13 0.01 -0.04 1.64 1.81 2b3bB1 LEU 181 HB3 0.02 -0.22 -0.12 -0.04 1.64 1.28 2b3bB1 LEU 181 HG -0.06 0.02 -0.06 -0.04 1.64 1.49 2b3bB1 LEU 181 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 2b3bB1 LEU 181 HD23 -0.04 -0.02 -0.27 -0.04 0.89 0.51 2b3bB1 GLY 182 H -0.01 0.42 -0.27 -0.55 8.43 8.02 2b3bB1 GLY 182 HA2 0.00 0.19 0.40 -0.51 4.01 4.09 2b3bB1 GLY 182 HA3 0.02 0.03 0.64 -0.51 4.01 4.19 2b3bB1 PRO 183 HA 0.16 0.02 0.23 -0.51 4.44 4.35 2b3bB1 PRO 183 HB2 0.09 0.05 -0.05 -0.04 2.28 2.32 2b3bB1 PRO 183 HB3 0.06 0.04 0.01 -0.04 2.02 2.09 2b3bB1 PRO 183 HG2 0.04 0.00 0.09 -0.04 2.03 2.12 2b3bB1 PRO 183 HG3 0.03 0.12 0.05 -0.04 2.03 2.18 2b3bB1 PRO 183 HD2 0.02 0.12 0.21 -0.04 3.68 3.99 2b3bB1 PRO 183 HD3 0.01 0.22 0.18 -0.04 3.65 4.02 2b3bB1 ASP 184 H 0.06 0.17 -0.12 -0.55 8.40 7.96 2b3bB1 ASP 184 HA 0.07 0.09 0.44 -0.75 4.63 4.47 2b3bB1 ASP 184 HB2 0.02 0.02 0.08 -0.04 2.71 2.79 2b3bB1 ASP 184 HB3 0.01 0.02 -0.02 -0.04 2.70 2.68 2b3bB1 ASP 185 H 0.04 0.28 -0.18 -0.55 8.40 7.99 2b3bB1 ASP 185 HA -0.05 0.03 0.49 -0.75 4.63 4.34 2b3bB1 ASP 185 HB2 0.00 0.40 0.10 -0.04 2.71 3.17 2b3bB1 ASP 185 HB3 -0.05 -0.06 -0.06 -0.04 2.70 2.49 2b3bB1 TRP 186 H 0.20 0.62 -0.23 -0.55 7.97 8.01 2b3bB1 TRP 186 HA -0.12 -0.00 0.47 -0.75 4.62 4.21 2b3bB1 TRP 186 HB2 -0.02 0.05 -0.05 -0.04 3.23 3.17 2b3bB1 TRP 186 HB3 0.03 0.11 0.06 -0.04 3.23 3.40 2b3bB1 TRP 186 HD1 0.15 0.02 -0.09 -0.04 7.22 7.27 2b3bB1 TRP 186 HE1 0.12 0.29 0.03 -0.04 10.20 10.60 2b3bB1 TRP 186 HE3 -0.05 0.05 -0.13 -0.04 7.59 7.42 2b3bB1 TRP 186 HZ2 0.02 -0.17 0.06 -0.04 7.44 7.31 2b3bB1 TRP 186 HZ3 0.06 -0.01 -0.03 -0.04 7.13 7.11 2b3bB1 TRP 186 HH2 0.38 -0.14 0.03 -0.04 7.19 7.41 2b3bB1 ASN 187 H 0.22 0.62 -0.12 -0.55 8.53 8.71 2b3bB1 ASN 187 HA 0.07 -0.04 0.46 -0.75 4.76 4.50 2b3bB1 ASN 187 HB2 0.08 0.18 0.22 -0.04 2.88 3.32 2b3bB1 ASN 187 HB3 0.06 -0.04 0.05 -0.04 2.79 2.82 2b3bB1 ASN 187 HD21 0.15 0.02 0.06 -0.04 7.03 7.23 2b3bB1 ASN 187 HD22 0.10 -0.00 0.03 -0.04 7.74 7.83 2b3bB1 ASN 188 H -0.11 0.37 -0.30 -0.55 8.53 7.94 2b3bB1 ASN 188 HA -0.14 0.01 0.46 -0.75 4.76 4.34 2b3bB1 ASN 188 HB2 -0.15 0.10 0.11 -0.04 2.88 2.91 2b3bB1 ASN 188 HB3 -0.15 -0.14 -0.06 -0.04 2.79 2.40 2b3bB1 ASN 188 HD21 -0.03 -0.02 -0.12 -0.04 7.03 6.81 2b3bB1 ASN 188 HD22 -0.06 -0.05 -0.13 -0.04 7.74 7.46 2b3bB1 LEU 189 H -0.62 0.52 -0.19 -0.55 8.37 7.53 2b3bB1 LEU 189 HA -0.82 0.25 0.64 -0.75 4.35 3.66 2b3bB1 LEU 189 HB2 -2.34 0.14 0.12 -0.04 1.64 -0.49 2b3bB1 LEU 189 HB3 -2.11 -0.10 -0.02 -0.04 1.64 -0.63 2b3bB1 LEU 189 HG -0.67 0.19 0.08 -0.04 1.64 1.19 2b3bB1 LEU 189 HD13 -0.57 -0.03 -0.01 -0.04 0.93 0.28 2b3bB1 LEU 189 HD23 -1.14 -0.01 -0.14 -0.04 0.89 -0.44 2b3bB1 TRP 190 H -0.75 0.37 -0.23 -0.55 7.97 6.80 2b3bB1 TRP 190 HA -0.27 0.02 0.22 -0.75 4.62 3.83 2b3bB1 TRP 190 HB2 -0.25 0.09 0.11 -0.04 3.23 3.14 2b3bB1 TRP 190 HB3 -0.23 0.20 0.11 -0.04 3.23 3.28 2b3bB1 TRP 190 HD1 -0.80 0.01 -0.06 -0.04 7.22 6.34 2b3bB1 TRP 190 HE1 -3.52 -0.04 -0.07 -0.04 10.20 6.53 2b3bB1 TRP 190 HE3 -0.41 0.08 -0.12 -0.04 7.59 7.09 2b3bB1 TRP 190 HZ2 -0.51 -0.04 -0.05 -0.04 7.44 6.79 2b3bB1 TRP 190 HZ3 -1.34 -0.01 -0.10 -0.04 7.13 5.63 2b3bB1 TRP 190 HH2 -0.16 -0.03 -0.08 -0.04 7.19 6.87 2b3bB1 ASN 191 H -0.12 0.24 -0.10 -0.55 8.53 8.01 2b3bB1 ASN 191 HA 0.00 0.19 0.95 -0.75 4.76 5.16 2b3bB1 ASN 191 HB2 -0.01 0.04 0.20 -0.04 2.88 3.07 2b3bB1 ASN 191 HB3 0.01 0.01 0.10 -0.04 2.79 2.86 2b3bB1 ASN 191 HD21 -0.04 -0.06 -0.11 -0.04 7.03 6.79 2b3bB1 ASN 191 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 2b3bB1 GLY 192 H -0.17 0.32 -0.49 -0.55 8.43 7.56 2b3bB1 GLY 192 HA2 -0.10 0.03 0.19 -0.51 4.01 3.62 2b3bB1 GLY 192 HA3 -0.05 0.18 0.43 -0.51 4.01 4.07 2b3bB1 LYS 193 H -0.11 0.07 -0.29 -0.55 8.42 7.52 2b3bB1 LYS 193 HA -0.06 0.11 0.43 -0.75 4.32 4.04 2b3bB1 LYS 193 HB2 -0.09 -0.05 0.05 -0.04 1.87 1.74 2b3bB1 LYS 193 HB3 -0.06 -0.05 -0.01 -0.04 1.79 1.63 2b3bB1 LYS 193 HG2 -0.04 0.02 -0.03 -0.04 1.46 1.37 2b3bB1 LYS 193 HG3 -0.04 0.09 -0.09 -0.04 1.46 1.38 2b3bB1 LYS 193 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.56 2b3bB1 LYS 193 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 2b3bB1 LYS 193 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2b3bB1 LYS 193 HE3 -0.02 0.04 -0.00 -0.04 2.99 2.97 2b3bB1 LEU 194 H -0.22 0.62 -0.15 -0.55 8.37 8.08 2b3bB1 LEU 194 HA -0.12 0.11 0.82 -0.75 4.35 4.40 2b3bB1 LEU 194 HB2 -0.17 -0.03 -0.10 -0.04 1.64 1.30 2b3bB1 LEU 194 HB3 -0.33 -0.01 -0.29 -0.04 1.64 0.98 2b3bB1 LEU 194 HG -0.21 0.13 -0.23 -0.04 1.64 1.29 2b3bB1 LEU 194 HD13 -0.08 -0.04 0.04 -0.04 0.93 0.81 2b3bB1 LEU 194 HD23 -0.17 -0.02 -0.10 -0.04 0.89 0.56 2b3bB1 LYS 195 H -0.09 0.11 0.05 -0.55 8.42 7.94 2b3bB1 LYS 195 HA -0.08 0.21 0.62 -0.75 4.32 4.32 2b3bB1 LYS 195 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 2b3bB1 LYS 195 HB3 0.04 -0.14 0.07 -0.04 1.79 1.72 2b3bB1 LYS 195 HG2 -0.00 0.11 -0.05 -0.04 1.46 1.48 2b3bB1 LYS 195 HG3 -0.03 0.09 -0.06 -0.04 1.46 1.41 2b3bB1 LYS 195 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2b3bB1 LYS 195 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.63 2b3bB1 LYS 195 HE2 -0.00 0.04 -0.02 -0.04 2.99 2.96 2b3bB1 LYS 195 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 2b3bB1 PHE 196 H 0.26 0.21 0.14 -0.55 8.34 8.39 2b3bB1 PHE 196 HA 0.08 0.12 0.51 -0.75 4.62 4.58 2b3bB1 PHE 196 HB2 0.13 -0.01 0.03 -0.04 3.15 3.26 2b3bB1 PHE 196 HB3 0.27 0.01 0.05 -0.04 3.06 3.35 2b3bB1 PHE 196 HD2 0.21 -0.01 0.00 -0.04 7.28 7.44 2b3bB1 PHE 196 HE2 -0.05 0.02 -0.03 -0.04 7.38 7.28 2b3bB1 PHE 196 HZ -0.99 -0.02 -0.08 -0.04 7.32 6.19 2b3bB1 THR 197 H 0.15 0.04 -0.27 -0.55 8.28 7.65 2b3bB1 THR 197 HA 0.14 0.14 0.57 -0.75 4.39 4.49 2b3bB1 THR 197 HB 0.06 0.03 0.03 -0.04 4.32 4.40 2b3bB1 THR 197 HG23 0.08 0.01 -0.13 -0.04 1.22 1.14 2b3bB1 ASP 198 H 0.04 0.32 -0.48 -0.55 8.40 7.73 2b3bB1 ASP 198 HA 0.02 0.16 0.54 -0.75 4.63 4.60 2b3bB1 ASP 198 HB2 -0.03 -0.01 0.15 -0.04 2.71 2.78 2b3bB1 ASP 198 HB3 -0.02 -0.05 0.10 -0.04 2.70 2.68 2b3bB1 PRO 199 HA 0.07 0.05 0.37 -0.51 4.44 4.42 2b3bB1 PRO 199 HB2 0.03 0.03 0.02 -0.04 2.28 2.32 2b3bB1 PRO 199 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 2b3bB1 PRO 199 HG2 0.02 0.06 0.09 -0.04 2.03 2.17 2b3bB1 PRO 199 HG3 0.04 0.08 0.11 -0.04 2.03 2.21 2b3bB1 PRO 199 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 2b3bB1 PRO 199 HD3 0.03 0.25 0.27 -0.04 3.65 4.16 2b3bB1 LYS 200 H 0.02 0.11 -0.33 -0.55 8.42 7.66 2b3bB1 LYS 200 HA 0.02 0.11 0.47 -0.75 4.32 4.17 2b3bB1 LYS 200 HB2 -0.02 -0.05 0.01 -0.04 1.87 1.78 2b3bB1 LYS 200 HB3 -0.01 0.08 -0.08 -0.04 1.79 1.74 2b3bB1 LYS 200 HG2 0.00 0.06 0.02 -0.04 1.46 1.49 2b3bB1 LYS 200 HG3 0.00 -0.06 0.01 -0.04 1.46 1.37 2b3bB1 LYS 200 HD2 -0.02 0.06 0.00 -0.04 1.69 1.69 2b3bB1 LYS 200 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 2b3bB1 LYS 200 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2b3bB1 LYS 200 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.88 2b3bB1 ALA 201 H 0.03 0.24 -0.19 -0.55 8.40 7.94 2b3bB1 ALA 201 HA 0.02 0.04 0.47 -0.75 4.34 4.12 2b3bB1 ALA 201 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 2b3bB1 VAL 202 H 0.15 0.49 -0.22 -0.55 8.24 8.11 2b3bB1 VAL 202 HA 0.46 0.05 0.48 -0.75 4.13 4.37 2b3bB1 VAL 202 HB 0.13 0.08 0.01 -0.04 2.12 2.30 2b3bB1 VAL 202 HG13 0.16 -0.03 -0.21 -0.04 0.97 0.85 2b3bB1 VAL 202 HG23 0.15 0.05 -0.21 -0.04 0.95 0.89 2b3bB1 ARG 203 H 0.11 0.52 -0.29 -0.55 8.46 8.25 2b3bB1 ARG 203 HA 0.11 -0.03 0.42 -0.75 4.34 4.09 2b3bB1 ARG 203 HB2 0.05 0.15 0.16 -0.04 1.90 2.22 2b3bB1 ARG 203 HB3 0.03 0.21 0.09 -0.04 1.80 2.09 2b3bB1 ARG 203 HG2 0.03 -0.09 -0.02 -0.04 1.67 1.54 2b3bB1 ARG 203 HG3 0.05 -0.04 0.05 -0.04 1.67 1.70 2b3bB1 ARG 203 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 2b3bB1 ARG 203 HD3 0.02 0.08 0.01 -0.04 3.22 3.29 2b3bB1 ALA 204 H 0.02 0.31 -0.42 -0.55 8.40 7.76 2b3bB1 ALA 204 HA -0.20 0.02 0.34 -0.75 4.34 3.75 2b3bB1 ALA 204 HB3 -0.35 0.07 0.07 -0.04 1.41 1.16 2b3bB1 TRP 205 H 0.22 0.36 -0.27 -0.55 7.97 7.74 2b3bB1 TRP 205 HA 0.04 -0.00 0.40 -0.75 4.62 4.30 2b3bB1 TRP 205 HB2 0.13 0.21 0.15 -0.04 3.23 3.68 2b3bB1 TRP 205 HB3 -0.04 -0.07 -0.03 -0.04 3.23 3.05 2b3bB1 TRP 205 HD1 0.22 0.14 0.11 -0.04 7.22 7.64 2b3bB1 TRP 205 HE1 0.33 0.00 -0.10 -0.04 10.20 10.39 2b3bB1 TRP 205 HE3 -1.20 0.01 -0.06 -0.04 7.59 6.30 2b3bB1 TRP 205 HZ2 -0.41 -0.01 -0.12 -0.04 7.44 6.86 2b3bB1 TRP 205 HZ3 -0.53 0.01 -0.08 -0.04 7.13 6.49 2b3bB1 TRP 205 HH2 -1.08 -0.04 -0.16 -0.04 7.19 5.87 2b3bB1 GLU 206 H 0.25 0.36 -0.17 -0.55 8.60 8.51 2b3bB1 GLU 206 HA 0.27 0.06 0.48 -0.75 4.29 4.34 2b3bB1 GLU 206 HB2 0.17 0.01 0.12 -0.04 2.09 2.35 2b3bB1 GLU 206 HB3 0.11 0.07 0.13 -0.04 1.99 2.26 2b3bB1 GLU 206 HG2 0.15 0.01 0.08 -0.04 2.34 2.53 2b3bB1 GLU 206 HG3 0.11 -0.02 0.02 -0.04 2.34 2.41 2b3bB1 VAL 207 H 0.03 0.62 -0.07 -0.55 8.24 8.27 2b3bB1 VAL 207 HA -0.01 0.03 0.41 -0.75 4.13 3.81 2b3bB1 VAL 207 HB -0.18 0.10 0.12 -0.04 2.12 2.12 2b3bB1 VAL 207 HG13 -0.35 -0.02 -0.13 -0.04 0.97 0.44 2b3bB1 VAL 207 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 2b3bB1 PHE 208 H -0.01 0.61 -0.11 -0.55 8.34 8.27 2b3bB1 PHE 208 HA -0.33 -0.04 0.37 -0.75 4.62 3.86 2b3bB1 PHE 208 HB2 -0.36 0.02 0.10 -0.04 3.15 2.88 2b3bB1 PHE 208 HB3 -0.15 0.09 0.16 -0.04 3.06 3.12 2b3bB1 PHE 208 HD2 -0.31 0.02 -0.10 -0.04 7.28 6.85 2b3bB1 PHE 208 HE2 0.23 -0.02 -0.08 -0.04 7.38 7.47 2b3bB1 PHE 208 HZ 0.19 -0.05 -0.07 -0.04 7.32 7.36 2b3bB1 GLY 209 H 0.27 0.58 -0.28 -0.55 8.43 8.46 2b3bB1 GLY 209 HA2 0.28 -0.02 0.36 -0.51 4.01 4.12 2b3bB1 GLY 209 HA3 0.43 0.11 0.29 -0.51 4.01 4.32 2b3bB1 ARG 210 H 0.06 0.40 -0.17 -0.55 8.46 8.19 2b3bB1 ARG 210 HA 0.05 0.06 0.50 -0.75 4.34 4.20 2b3bB1 ARG 210 HB2 0.02 0.11 0.17 -0.04 1.90 2.16 2b3bB1 ARG 210 HB3 0.06 -0.04 -0.00 -0.04 1.80 1.78 2b3bB1 ARG 210 HG2 0.06 -0.01 0.03 -0.04 1.67 1.71 2b3bB1 ARG 210 HG3 0.07 0.19 0.10 -0.04 1.67 1.99 2b3bB1 ARG 210 HD2 0.05 -0.05 -0.02 -0.04 3.22 3.16 2b3bB1 ARG 210 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.21 2b3bB1 VAL 211 H -0.12 0.52 -0.09 -0.55 8.24 8.00 2b3bB1 VAL 211 HA 0.14 0.02 0.41 -0.75 4.13 3.96 2b3bB1 VAL 211 HB -0.39 0.13 0.14 -0.04 2.12 1.95 2b3bB1 VAL 211 HG13 -0.26 -0.02 -0.14 -0.04 0.97 0.51 2b3bB1 VAL 211 HG23 -0.64 0.01 -0.04 -0.04 0.95 0.24 2b3bB1 LEU 212 H -0.24 0.58 -0.16 -0.55 8.37 8.01 2b3bB1 LEU 212 HA -0.12 -0.05 0.27 -0.75 4.35 3.69 2b3bB1 LEU 212 HB2 -0.54 0.13 0.10 -0.04 1.64 1.30 2b3bB1 LEU 212 HB3 -0.07 0.13 0.07 -0.04 1.64 1.72 2b3bB1 LEU 212 HG -0.03 0.02 -0.01 -0.04 1.64 1.58 2b3bB1 LEU 212 HD13 -0.18 -0.03 -0.02 -0.04 0.93 0.65 2b3bB1 LEU 212 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.82 2b3bB1 ASP 213 H -0.00 0.40 -0.37 -0.55 8.40 7.88 2b3bB1 ASP 213 HA 0.01 0.06 0.54 -0.75 4.63 4.49 2b3bB1 ASP 213 HB2 0.03 0.11 0.17 -0.04 2.71 2.98 2b3bB1 ASP 213 HB3 0.02 -0.03 0.14 -0.04 2.70 2.79 2b3bB1 CYS 214 H 0.07 0.50 -0.51 -0.55 8.50 8.02 2b3bB1 CYS 214 HA 0.04 0.20 0.86 -0.75 4.58 4.93 2b3bB1 CYS 214 HB2 0.25 0.08 0.08 -0.04 2.97 3.34 2b3bB1 CYS 214 HB3 0.10 -0.15 0.16 -0.04 2.97 3.04 2b3bB1 ALA 215 H 0.05 0.43 -0.16 -0.55 8.40 8.17 2b3bB1 ALA 215 HA 0.09 0.30 0.57 -0.75 4.34 4.55 2b3bB1 ALA 215 HB3 0.06 -0.03 -0.00 -0.04 1.41 1.40 2b3bB1 ASN 216 H 0.06 0.21 0.25 -0.55 8.53 8.51 2b3bB1 ASN 216 HA 0.03 0.13 0.58 -0.75 4.76 4.74 2b3bB1 ASN 216 HB2 0.03 -0.15 0.04 -0.04 2.88 2.76 2b3bB1 ASN 216 HB3 0.04 0.18 0.17 -0.04 2.79 3.13 2b3bB1 ASN 216 HD21 0.04 0.31 0.09 -0.04 7.03 7.43 2b3bB1 ASN 216 HD22 0.03 -0.14 -0.19 -0.04 7.74 7.40 2b3bB1 LYS 217 H 0.02 0.18 0.19 -0.55 8.42 8.26 2b3bB1 LYS 217 HA 0.02 0.17 0.21 -0.75 4.32 3.97 2b3bB1 LYS 217 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 2b3bB1 LYS 217 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 2b3bB1 LYS 217 HG2 0.01 0.03 0.10 -0.04 1.46 1.57 2b3bB1 LYS 217 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 2b3bB1 LYS 217 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 2b3bB1 LYS 217 HD3 0.01 0.03 -0.06 -0.04 1.68 1.63 2b3bB1 LYS 217 HE2 0.01 0.11 0.03 -0.04 2.99 3.10 2b3bB1 LYS 217 HE3 0.00 -0.06 0.03 -0.04 2.99 2.92 2b3bB1 ASP 218 H 0.02 0.08 -0.34 -0.55 8.40 7.61 2b3bB1 ASP 218 HA 0.01 0.18 0.74 -0.75 4.63 4.81 2b3bB1 ASP 218 HB2 0.01 -0.02 0.12 -0.04 2.71 2.77 2b3bB1 ASP 218 HB3 0.01 0.04 0.01 -0.04 2.70 2.73 2b3bB1 ALA 219 H 0.02 0.43 -0.42 -0.55 8.40 7.89 2b3bB1 ALA 219 HA 0.02 0.13 0.24 -0.75 4.34 3.99 2b3bB1 ALA 219 HB3 0.03 0.05 -0.13 -0.04 1.41 1.33 2b3bB1 ALA 220 H 0.02 0.20 -0.35 -0.55 8.40 7.72 2b3bB1 ALA 220 HA 0.02 -0.04 0.07 -0.75 4.34 3.64 2b3bB1 ALA 220 HB3 0.02 0.03 0.00 -0.04 1.41 1.42 2b3bB1 GLY 221 H 0.01 0.35 -0.41 -0.55 8.43 7.84 2b3bB1 GLY 221 HA2 0.02 0.06 0.56 -0.51 4.01 4.14 2b3bB1 GLY 221 HA3 0.01 0.04 0.28 -0.51 4.01 3.82 2b3bB1 LEU 222 H 0.00 0.62 -0.14 -0.55 8.37 8.32 2b3bB1 LEU 222 HA -0.01 0.12 0.78 -0.75 4.35 4.48 2b3bB1 LEU 222 HB2 0.00 0.06 0.18 -0.04 1.64 1.84 2b3bB1 LEU 222 HB3 -0.01 -0.10 -0.01 -0.04 1.64 1.48 2b3bB1 LEU 222 HG 0.01 0.19 -0.08 -0.04 1.64 1.71 2b3bB1 LEU 222 HD13 0.02 0.04 -0.12 -0.04 0.93 0.83 2b3bB1 LEU 222 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.70 2b3bB1 SER 223 H -0.04 0.16 0.20 -0.55 8.46 8.24 2b3bB1 SER 223 HA 0.06 0.10 0.67 -0.75 4.49 4.57 2b3bB1 SER 223 HB2 -0.15 -0.08 0.21 -0.04 3.95 3.89 2b3bB1 SER 223 HB3 -0.06 0.18 0.18 -0.04 3.93 4.19 2b3bB1 TRP 224 H 0.28 0.12 0.19 -0.55 7.97 8.02 2b3bB1 TRP 224 HA -0.07 0.16 0.52 -0.75 4.62 4.47 2b3bB1 TRP 224 HB2 0.18 0.10 0.08 -0.04 3.23 3.55 2b3bB1 TRP 224 HB3 0.18 -0.02 0.14 -0.04 3.23 3.49 2b3bB1 TRP 224 HD1 0.57 -0.09 0.12 -0.04 7.22 7.78 2b3bB1 TRP 224 HE1 0.08 0.01 0.02 -0.04 10.20 10.27 2b3bB1 TRP 224 HE3 0.04 0.01 -0.37 -0.04 7.59 7.23 2b3bB1 TRP 224 HZ2 0.08 0.05 -0.08 -0.04 7.44 7.45 2b3bB1 TRP 224 HZ3 -0.09 0.07 -0.13 -0.04 7.13 6.94 2b3bB1 TRP 224 HH2 0.09 0.18 -0.14 -0.04 7.19 7.29 2b3bB1 GLN 225 H -0.98 0.03 -0.14 -0.55 8.47 6.83 2b3bB1 GLN 225 HA -0.94 0.14 0.36 -0.75 4.36 3.17 2b3bB1 GLN 225 HB2 -0.73 -0.06 0.04 -0.04 2.15 1.36 2b3bB1 GLN 225 HB3 -1.03 0.14 -0.03 -0.04 2.02 1.06 2b3bB1 GLN 225 HG2 -1.35 0.11 -0.02 -0.04 2.40 1.11 2b3bB1 GLN 225 HG3 -3.03 0.03 -0.04 -0.04 2.39 -0.69 2b3bB1 GLN 225 HE21 -0.22 -0.04 0.01 -0.04 6.97 6.68 2b3bB1 GLN 225 HE22 -0.41 0.09 -0.06 -0.04 7.69 7.28 2b3bB1 GLN 226 H -0.23 -0.04 -0.28 -0.55 8.47 7.37 2b3bB1 GLN 226 HA -0.06 0.13 0.43 -0.75 4.36 4.10 2b3bB1 GLN 226 HB2 -0.06 -0.05 0.11 -0.04 2.15 2.12 2b3bB1 GLN 226 HB3 -0.02 0.12 0.00 -0.04 2.02 2.08 2b3bB1 GLN 226 HG2 -0.05 0.12 0.02 -0.04 2.40 2.44 2b3bB1 GLN 226 HG3 -0.12 -0.14 0.04 -0.04 2.39 2.13 2b3bB1 GLN 226 HE21 -0.02 0.07 0.03 -0.04 6.97 7.01 2b3bB1 GLN 226 HE22 -0.03 0.05 0.01 -0.04 7.69 7.69 2b3bB1 ALA 227 H -0.00 0.31 -0.39 -0.55 8.40 7.77 2b3bB1 ALA 227 HA 0.06 0.12 0.42 -0.75 4.34 4.18 2b3bB1 ALA 227 HB3 0.09 0.03 -0.22 -0.04 1.41 1.27 2b3bB1 VAL 228 H 0.08 0.42 -0.16 -0.55 8.24 8.03 2b3bB1 VAL 228 HA 0.13 0.05 0.35 -0.75 4.13 3.90 2b3bB1 VAL 228 HB 0.11 0.07 0.11 -0.04 2.12 2.37 2b3bB1 VAL 228 HG13 0.08 0.01 -0.12 -0.04 0.97 0.90 2b3bB1 VAL 228 HG23 0.22 0.02 -0.03 -0.04 0.95 1.12 2b3bB1 ASP 229 H 0.05 0.40 -0.35 -0.55 8.40 7.95 2b3bB1 ASP 229 HA 0.08 0.02 0.30 -0.75 4.63 4.28 2b3bB1 ASP 229 HB2 0.03 0.16 0.11 -0.04 2.71 2.97 2b3bB1 ASP 229 HB3 0.04 0.01 -0.03 -0.04 2.70 2.68 2b3bB1 ARG 230 H 0.07 0.34 -0.36 -0.55 8.46 7.95 2b3bB1 ARG 230 HA 0.06 0.04 0.40 -0.75 4.34 4.10 2b3bB1 ARG 230 HB2 0.09 0.16 0.07 -0.04 1.90 2.18 2b3bB1 ARG 230 HB3 0.08 0.04 -0.20 -0.04 1.80 1.68 2b3bB1 ARG 230 HG2 0.05 -0.01 -0.00 -0.04 1.67 1.66 2b3bB1 ARG 230 HG3 0.05 0.12 0.06 -0.04 1.67 1.85 2b3bB1 ARG 230 HD2 0.04 -0.06 -0.02 -0.04 3.22 3.15 2b3bB1 ARG 230 HD3 0.06 -0.08 0.06 -0.04 3.22 3.22 2b3bB1 VAL 231 H 0.12 0.30 -0.30 -0.55 8.24 7.80 2b3bB1 VAL 231 HA 0.15 0.24 0.36 -0.75 4.13 4.12 2b3bB1 VAL 231 HB 0.16 0.08 0.01 -0.04 2.12 2.33 2b3bB1 VAL 231 HG13 0.22 0.03 -0.31 -0.04 0.97 0.86 2b3bB1 VAL 231 HG23 0.21 -0.02 -0.37 -0.04 0.95 0.73 2b3bB1 VAL 232 H 0.08 0.43 -0.06 -0.55 8.24 8.15 2b3bB1 VAL 232 HA 0.06 0.04 0.40 -0.75 4.13 3.87 2b3bB1 VAL 232 HB 0.04 0.03 0.11 -0.04 2.12 2.25 2b3bB1 VAL 232 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.84 2b3bB1 VAL 232 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 2b3bB1 GLN 233 H 0.06 0.45 -0.38 -0.55 8.47 8.05 2b3bB1 GLN 233 HA 0.03 0.10 0.56 -0.75 4.36 4.30 2b3bB1 GLN 233 HB2 0.05 0.05 0.09 -0.04 2.15 2.30 2b3bB1 GLN 233 HB3 0.04 -0.05 0.14 -0.04 2.02 2.11 2b3bB1 GLN 233 HG2 0.02 -0.02 -0.01 -0.04 2.40 2.35 2b3bB1 GLN 233 HG3 0.03 -0.02 -0.03 -0.04 2.39 2.34 2b3bB1 GLN 233 HE21 0.02 -0.07 -0.04 -0.04 6.97 6.84 2b3bB1 GLN 233 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 2b3bB1 GLY 234 H 0.09 0.39 -0.46 -0.55 8.43 7.91 2b3bB1 GLY 234 HA2 0.18 0.07 0.35 -0.51 4.01 4.10 2b3bB1 GLY 234 HA3 0.10 0.02 0.32 -0.51 4.01 3.94 2b3bB1 LYS 235 H 0.11 0.43 -0.16 -0.55 8.42 8.25 2b3bB1 LYS 235 HA 0.10 0.13 0.68 -0.75 4.32 4.47 2b3bB1 LYS 235 HB2 0.07 -0.07 0.05 -0.04 1.87 1.88 2b3bB1 LYS 235 HB3 0.05 -0.08 0.13 -0.04 1.79 1.86 2b3bB1 LYS 235 HG2 0.06 0.04 -0.05 -0.04 1.46 1.47 2b3bB1 LYS 235 HG3 0.06 0.09 -0.12 -0.04 1.46 1.45 2b3bB1 LYS 235 HD2 0.04 -0.07 -0.01 -0.04 1.69 1.61 2b3bB1 LYS 235 HD3 0.04 -0.03 0.01 -0.04 1.68 1.65 2b3bB1 LYS 235 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 2b3bB1 LYS 235 HE3 0.04 0.04 -0.03 -0.04 2.99 3.01 2b3bB1 ALA 236 H 0.16 0.33 -0.24 -0.55 8.40 8.11 2b3bB1 ALA 236 HA -0.00 0.22 0.46 -0.75 4.34 4.26 2b3bB1 ALA 236 HB3 0.10 -0.03 -0.36 -0.04 1.41 1.08 2b3bB1 ALA 237 H -0.12 0.62 0.33 -0.55 8.40 8.68 2b3bB1 ALA 237 HA 0.12 0.11 0.79 -0.75 4.34 4.60 2b3bB1 ALA 237 HB3 -0.84 0.01 0.05 -0.04 1.41 0.59 2b3bB1 PHE 238 H 0.08 0.48 0.37 -0.55 8.34 8.72 2b3bB1 PHE 238 HA 0.31 0.45 1.05 -0.75 4.62 5.67 2b3bB1 PHE 238 HB2 0.38 -0.04 -0.00 -0.04 3.15 3.44 2b3bB1 PHE 238 HB3 0.32 -0.05 0.02 -0.04 3.06 3.32 2b3bB1 PHE 238 HD2 0.05 0.03 -0.13 -0.04 7.28 7.19 2b3bB1 PHE 238 HE2 -0.23 -0.01 -0.12 -0.04 7.38 6.97 2b3bB1 PHE 238 HZ -0.09 0.07 -0.11 -0.04 7.32 7.15 2b3bB1 ASN 239 H 0.48 0.41 0.36 -0.55 8.53 9.23 2b3bB1 ASN 239 HA 0.32 0.21 0.60 -0.75 4.76 5.13 2b3bB1 ASN 239 HB2 0.27 0.08 -0.12 -0.04 2.88 3.07 2b3bB1 ASN 239 HB3 0.41 -0.06 0.02 -0.04 2.79 3.12 2b3bB1 ASN 239 HD21 0.16 -0.17 -0.19 -0.04 7.03 6.79 2b3bB1 ASN 239 HD22 0.20 0.45 -0.04 -0.04 7.74 8.31 2b3bB1 ILE 240 H 0.27 0.25 0.15 -0.55 8.25 8.37 2b3bB1 ILE 240 HA 0.18 0.39 1.09 -0.75 4.18 5.08 2b3bB1 ILE 240 HB 0.25 -0.05 0.18 -0.04 1.89 2.23 2b3bB1 ILE 240 HG12 0.26 -0.03 -0.08 -0.04 1.49 1.60 2b3bB1 ILE 240 HG13 0.31 0.00 -0.02 -0.04 1.21 1.46 2b3bB1 ILE 240 HG23 0.21 -0.00 -0.11 -0.04 0.93 0.98 2b3bB1 ILE 240 HD13 0.05 0.02 -0.10 -0.04 0.88 0.80 2b3bB1 MET 241 H 0.26 0.74 0.33 -0.55 8.47 9.25 2b3bB1 MET 241 HA -0.30 -0.02 0.72 -0.75 4.52 4.17 2b3bB1 MET 241 HB2 0.12 0.07 -0.36 -0.04 2.15 1.93 2b3bB1 MET 241 HB3 0.15 0.04 -0.13 -0.04 2.03 2.04 2b3bB1 MET 241 HG2 0.10 -0.04 -0.04 -0.04 2.63 2.60 2b3bB1 MET 241 HG3 -0.63 0.12 -0.02 -0.04 2.56 1.99 2b3bB1 MET 241 HE3 -0.16 0.07 0.14 -0.04 2.10 2.11 2b3bB1 GLY 242 H -0.92 -0.02 0.19 -0.55 8.43 7.13 2b3bB1 GLY 242 HA2 -0.52 0.44 0.73 -0.51 4.01 4.15 2b3bB1 GLY 242 HA3 -2.39 -0.12 0.38 -0.51 4.01 1.37 2b3bB1 ASP 243 H -0.38 0.24 0.23 -0.55 8.40 7.94 2b3bB1 ASP 243 HA -0.07 0.12 0.29 -0.75 4.63 4.21 2b3bB1 ASP 243 HB2 -0.10 0.12 0.19 -0.04 2.71 2.88 2b3bB1 ASP 243 HB3 0.12 0.08 0.08 -0.04 2.70 2.94 2b3bB1 TRP 244 H -0.58 0.03 -0.37 -0.55 7.97 6.49 2b3bB1 TRP 244 HA -0.02 0.42 0.75 -0.75 4.62 5.00 2b3bB1 TRP 244 HB2 -0.32 0.03 0.04 -0.04 3.23 2.95 2b3bB1 TRP 244 HB3 -0.39 0.01 0.06 -0.04 3.23 2.87 2b3bB1 TRP 244 HD1 -3.06 0.02 -0.21 -0.04 7.22 3.92 2b3bB1 TRP 244 HE1 -0.95 -0.04 -0.01 -0.04 10.20 9.16 2b3bB1 TRP 244 HE3 -1.69 0.04 -0.09 -0.04 7.59 5.81 2b3bB1 TRP 244 HZ2 -0.05 0.01 0.04 -0.04 7.44 7.40 2b3bB1 TRP 244 HZ3 -0.44 0.02 -0.13 -0.04 7.13 6.54 2b3bB1 TRP 244 HH2 -0.99 0.02 -0.05 -0.04 7.19 6.13 2b3bB1 ALA 245 H -0.85 0.56 -0.09 -0.55 8.40 7.48 2b3bB1 ALA 245 HA 0.04 0.00 0.39 -0.75 4.34 4.02 2b3bB1 ALA 245 HB3 -1.16 0.02 -0.05 -0.04 1.41 0.18 2b3bB1 ALA 246 H -0.76 0.24 -0.22 -0.55 8.40 7.12 2b3bB1 ALA 246 HA -0.69 0.07 0.48 -0.75 4.34 3.44 2b3bB1 ALA 246 HB3 -0.46 0.04 0.10 -0.04 1.41 1.05 2b3bB1 GLY 247 H -0.08 0.33 -0.09 -0.55 8.43 8.04 2b3bB1 GLY 247 HA2 0.02 0.04 0.24 -0.51 4.01 3.79 2b3bB1 GLY 247 HA3 0.07 0.26 -0.06 -0.51 4.01 3.76 2b3bB1 TYR 248 H 0.20 0.46 -0.23 -0.55 8.29 8.16 2b3bB1 TYR 248 HA 0.05 0.06 0.56 -0.75 4.56 4.48 2b3bB1 TYR 248 HB2 0.43 -0.04 0.06 -0.04 3.06 3.47 2b3bB1 TYR 248 HB3 0.14 0.11 0.13 -0.04 2.98 3.31 2b3bB1 TYR 248 HD2 -0.04 0.05 -0.01 -0.04 7.15 7.11 2b3bB1 TYR 248 HE2 -0.11 0.02 -0.06 -0.04 6.85 6.65 2b3bB1 MET 249 H -0.24 0.44 -0.24 -0.55 8.47 7.89 2b3bB1 MET 249 HA -0.45 0.02 0.28 -0.75 4.52 3.62 2b3bB1 MET 249 HB2 -0.94 0.06 0.14 -0.04 2.15 1.37 2b3bB1 MET 249 HB3 -0.80 -0.03 -0.03 -0.04 2.03 1.13 2b3bB1 MET 249 HG2 -0.37 -0.02 -0.05 -0.04 2.63 2.15 2b3bB1 MET 249 HG3 -0.38 0.10 0.03 -0.04 2.56 2.27 2b3bB1 MET 249 HE3 -0.96 -0.02 -0.17 -0.04 2.10 0.91 2b3bB1 THR 250 H -0.09 0.40 -0.21 -0.55 8.28 7.84 2b3bB1 THR 250 HA 0.07 0.20 0.67 -0.75 4.39 4.57 2b3bB1 THR 250 HB 0.07 0.01 0.04 -0.04 4.32 4.40 2b3bB1 THR 250 HG23 0.27 0.04 0.02 -0.04 1.22 1.51 2b3bB1 THR 251 H -0.01 0.38 0.14 -0.55 8.28 8.24 2b3bB1 THR 251 HA -0.00 0.04 0.29 -0.75 4.39 3.96 2b3bB1 THR 251 HB 0.03 0.17 0.24 -0.04 4.32 4.71 2b3bB1 THR 251 HG23 0.01 -0.04 -0.00 -0.04 1.22 1.14 2b3bB1 THR 252 H -0.08 0.27 -0.06 -0.55 8.28 7.87 2b3bB1 THR 252 HA -0.03 0.15 0.87 -0.75 4.39 4.63 2b3bB1 THR 252 HB -0.18 0.13 0.22 -0.04 4.32 4.45 2b3bB1 THR 252 HG23 -0.00 -0.03 -0.07 -0.04 1.22 1.07 2b3bB1 LEU 253 H -0.29 0.42 -0.01 -0.55 8.37 7.94 2b3bB1 LEU 253 HA -0.15 0.10 0.49 -0.75 4.35 4.03 2b3bB1 LEU 253 HB2 -0.30 0.10 0.14 -0.04 1.64 1.55 2b3bB1 LEU 253 HB3 -0.18 -0.01 0.12 -0.04 1.64 1.53 2b3bB1 LEU 253 HG -1.03 0.03 -0.08 -0.04 1.64 0.52 2b3bB1 LEU 253 HD13 -0.32 -0.02 -0.07 -0.04 0.93 0.48 2b3bB1 LEU 253 HD23 -0.22 -0.01 -0.13 -0.04 0.89 0.49 2b3bB1 LYS 254 H -0.07 0.20 -0.46 -0.55 8.42 7.54 2b3bB1 LYS 254 HA 0.00 0.22 0.35 -0.75 4.32 4.14 2b3bB1 LYS 254 HB2 -0.01 0.07 0.04 -0.04 1.87 1.92 2b3bB1 LYS 254 HB3 0.00 -0.09 0.14 -0.04 1.79 1.80 2b3bB1 LYS 254 HG2 -0.03 0.07 -0.44 -0.04 1.46 1.01 2b3bB1 LYS 254 HG3 -0.01 -0.09 -0.09 -0.04 1.46 1.23 2b3bB1 LYS 254 HD2 -0.01 -0.11 -0.01 -0.04 1.69 1.52 2b3bB1 LYS 254 HD3 -0.01 0.22 -0.06 -0.04 1.68 1.79 2b3bB1 LYS 254 HE2 -0.02 0.20 -0.02 -0.04 2.99 3.10 2b3bB1 LYS 254 HE3 -0.01 -0.13 -0.00 -0.04 2.99 2.81 2b3bB1 LEU 255 H 0.02 0.64 -0.01 -0.55 8.37 8.47 2b3bB1 LEU 255 HA 0.09 0.09 0.64 -0.75 4.35 4.41 2b3bB1 LEU 255 HB2 0.22 -0.07 -0.12 -0.04 1.64 1.63 2b3bB1 LEU 255 HB3 0.32 -0.10 -0.09 -0.04 1.64 1.72 2b3bB1 LEU 255 HG -0.05 0.09 -0.08 -0.04 1.64 1.55 2b3bB1 LEU 255 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2b3bB1 LEU 255 HD23 0.03 0.02 -0.03 -0.04 0.89 0.86 2b3bB1 LYS 256 H 0.10 0.12 0.18 -0.55 8.42 8.27 2b3bB1 LYS 256 HA 0.08 0.23 0.75 -0.75 4.32 4.62 2b3bB1 LYS 256 HB2 0.02 -0.13 0.20 -0.04 1.87 1.93 2b3bB1 LYS 256 HB3 0.02 0.06 0.05 -0.04 1.79 1.89 2b3bB1 LYS 256 HG2 0.04 0.04 0.09 -0.04 1.46 1.59 2b3bB1 LYS 256 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 2b3bB1 LYS 256 HD2 0.05 0.07 -0.31 -0.04 1.69 1.47 2b3bB1 LYS 256 HD3 0.03 0.04 -0.03 -0.04 1.68 1.67 2b3bB1 LYS 256 HE2 0.03 -0.02 0.02 -0.04 2.99 2.97 2b3bB1 LYS 256 HE3 0.04 -0.02 0.07 -0.04 2.99 3.04 2b3bB1 PRO 257 HA -1.05 0.07 0.34 -0.51 4.44 3.29 2b3bB1 PRO 257 HB2 0.22 -0.04 0.05 -0.04 2.28 2.47 2b3bB1 PRO 257 HB3 -0.02 0.01 0.07 -0.04 2.02 2.03 2b3bB1 PRO 257 HG2 0.11 -0.15 0.18 -0.04 2.03 2.13 2b3bB1 PRO 257 HG3 0.17 0.11 0.12 -0.04 2.03 2.38 2b3bB1 PRO 257 HD2 0.05 0.09 0.25 -0.04 3.68 4.03 2b3bB1 PRO 257 HD3 0.11 0.37 0.35 -0.04 3.65 4.43 2b3bB1 GLY 258 H -0.30 0.56 0.33 -0.55 8.43 8.48 2b3bB1 GLY 258 HA2 -0.45 -0.03 0.51 -0.51 4.01 3.53 2b3bB1 GLY 258 HA3 -0.13 0.12 0.79 -0.51 4.01 4.27 2b3bB1 THR 259 H -0.11 0.22 -0.36 -0.55 8.28 7.49 2b3bB1 THR 259 HA -0.05 0.18 0.85 -0.75 4.39 4.61 2b3bB1 THR 259 HB -0.02 -0.06 0.14 -0.04 4.32 4.35 2b3bB1 THR 259 HG23 -0.01 0.00 -0.09 -0.04 1.22 1.08 2b3bB1 ASP 260 H -0.02 0.50 0.30 -0.55 8.40 8.63 2b3bB1 ASP 260 HA 0.05 0.11 0.53 -0.75 4.63 4.56 2b3bB1 ASP 260 HB2 0.17 0.00 0.14 -0.04 2.71 2.98 2b3bB1 ASP 260 HB3 0.15 0.07 0.11 -0.04 2.70 2.98 2b3bB1 PHE 261 H -0.09 0.19 0.03 -0.55 8.34 7.92 2b3bB1 PHE 261 HA 0.04 0.16 0.42 -0.75 4.62 4.49 2b3bB1 PHE 261 HB2 0.18 0.07 0.15 -0.04 3.15 3.50 2b3bB1 PHE 261 HB3 0.09 0.13 -0.04 -0.04 3.06 3.20 2b3bB1 PHE 261 HD2 0.33 0.07 -0.31 -0.04 7.28 7.33 2b3bB1 PHE 261 HE2 0.12 0.09 -0.27 -0.04 7.38 7.28 2b3bB1 PHE 261 HZ 0.01 -0.01 -0.06 -0.04 7.32 7.23 2b3bB1 ALA 262 H 0.06 0.79 0.39 -0.55 8.40 9.10 2b3bB1 ALA 262 HA -0.35 0.00 0.65 -0.75 4.34 3.90 2b3bB1 ALA 262 HB3 -0.66 0.04 0.02 -0.04 1.41 0.77 2b3bB1 TRP 263 H -0.90 0.29 0.24 -0.55 7.97 7.05 2b3bB1 TRP 263 HA -0.24 0.42 1.02 -0.75 4.62 5.07 2b3bB1 TRP 263 HB2 -0.48 0.02 -0.02 -0.04 3.23 2.71 2b3bB1 TRP 263 HB3 -0.28 -0.02 -0.21 -0.04 3.23 2.69 2b3bB1 TRP 263 HD1 0.02 0.02 -0.25 -0.04 7.22 6.97 2b3bB1 TRP 263 HE1 0.03 0.03 -0.02 -0.04 10.20 10.20 2b3bB1 TRP 263 HE3 0.35 0.02 -0.34 -0.04 7.59 7.58 2b3bB1 TRP 263 HZ2 0.05 0.15 -0.21 -0.04 7.44 7.40 2b3bB1 TRP 263 HZ3 -0.51 -0.11 -0.03 -0.04 7.13 6.44 2b3bB1 TRP 263 HH2 -0.03 -0.01 -0.29 -0.04 7.19 6.82 2b3bB1 ALA 264 H 0.02 0.53 0.35 -0.55 8.40 8.74 2b3bB1 ALA 264 HA 0.07 0.10 0.47 -0.75 4.34 4.22 2b3bB1 ALA 264 HB3 0.03 0.03 0.01 -0.04 1.41 1.43 2b3bB1 PRO 265 HA -0.13 0.20 0.68 -0.51 4.44 4.69 2b3bB1 PRO 265 HB2 -0.11 -0.02 -0.09 -0.04 2.28 2.02 2b3bB1 PRO 265 HB3 -0.09 0.13 -0.01 -0.04 2.02 2.01 2b3bB1 PRO 265 HG2 -0.03 -0.07 0.11 -0.04 2.03 2.01 2b3bB1 PRO 265 HG3 -0.02 0.05 0.08 -0.04 2.03 2.11 2b3bB1 PRO 265 HD2 -0.04 0.11 0.20 -0.04 3.68 3.91 2b3bB1 PRO 265 HD3 0.03 0.12 0.16 -0.04 3.65 3.91 2b3bB1 SER 266 H -0.16 0.37 0.01 -0.55 8.46 8.14 2b3bB1 SER 266 HA -0.24 0.08 0.33 -0.75 4.49 3.91 2b3bB1 SER 266 HB2 -0.10 -0.02 -0.05 -0.04 3.95 3.73 2b3bB1 SER 266 HB3 -0.04 0.06 -0.10 -0.04 3.93 3.81 2b3bB1 PRO 267 HA -0.51 0.11 0.10 -0.51 4.44 3.63 2b3bB1 PRO 267 HB2 -2.78 -0.05 -0.26 -0.04 2.28 -0.86 2b3bB1 PRO 267 HB3 -0.87 -0.09 -0.65 -0.04 2.02 0.36 2b3bB1 PRO 267 HG2 -1.52 -0.00 -0.09 -0.04 2.03 0.38 2b3bB1 PRO 267 HG3 -0.63 0.25 -0.11 -0.04 2.03 1.50 2b3bB1 PRO 267 HD2 -1.00 0.02 0.05 -0.04 3.68 2.71 2b3bB1 PRO 267 HD3 -0.48 0.21 0.10 -0.04 3.65 3.43 2b3bB1 GLY 268 H -0.30 0.63 0.24 -0.55 8.43 8.45 2b3bB1 GLY 268 HA2 -0.13 0.03 0.47 -0.51 4.01 3.86 2b3bB1 GLY 268 HA3 -0.14 0.00 0.46 -0.51 4.01 3.82 2b3bB1 THR 269 H -0.18 0.38 -0.17 -0.55 8.28 7.75 2b3bB1 THR 269 HA -0.08 0.23 0.85 -0.75 4.39 4.64 2b3bB1 THR 269 HB -0.11 -0.08 0.09 -0.04 4.32 4.18 2b3bB1 THR 269 HG23 -0.09 0.02 -0.29 -0.04 1.22 0.81 2b3bB1 GLN 270 H -0.10 0.02 0.00 -0.55 8.47 7.85 2b3bB1 GLN 270 HA -0.05 0.00 0.46 -0.75 4.36 4.02 2b3bB1 GLN 270 HB2 -0.05 0.01 0.09 -0.04 2.15 2.16 2b3bB1 GLN 270 HB3 -0.04 0.03 0.06 -0.04 2.02 2.03 2b3bB1 GLN 270 HG2 -0.07 0.02 0.08 -0.04 2.40 2.39 2b3bB1 GLN 270 HG3 -0.08 0.03 0.09 -0.04 2.39 2.40 2b3bB1 GLN 270 HE21 -0.23 -0.14 0.11 -0.04 6.97 6.67 2b3bB1 GLN 270 HE22 -0.15 0.10 -0.01 -0.04 7.69 7.58 2b3bB1 GLY 271 H 0.01 0.10 0.19 -0.55 8.43 8.18 2b3bB1 GLY 271 HA2 0.02 -0.00 0.38 -0.51 4.01 3.90 2b3bB1 GLY 271 HA3 0.00 0.13 0.64 -0.51 4.01 4.28 2b3bB1 VAL 272 H 0.00 0.54 -0.11 -0.55 8.24 8.12 2b3bB1 VAL 272 HA 0.07 0.29 0.98 -0.75 4.13 4.71 2b3bB1 VAL 272 HB -0.03 0.06 0.07 -0.04 2.12 2.18 2b3bB1 VAL 272 HG13 0.01 -0.04 -0.20 -0.04 0.97 0.71 2b3bB1 VAL 272 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.76 2b3bB1 PHE 273 H 0.23 0.75 0.19 -0.55 8.34 8.96 2b3bB1 PHE 273 HA 0.05 0.04 0.73 -0.75 4.62 4.69 2b3bB1 PHE 273 HB2 0.11 0.05 -0.18 -0.04 3.15 3.10 2b3bB1 PHE 273 HB3 0.18 0.05 0.06 -0.04 3.06 3.31 2b3bB1 PHE 273 HD2 0.21 -0.04 -0.42 -0.04 7.28 6.99 2b3bB1 PHE 273 HE2 0.05 0.07 -0.16 -0.04 7.38 7.30 2b3bB1 PHE 273 HZ -0.09 -0.04 -0.26 -0.04 7.32 6.89 2b3bB1 MET 274 H -0.08 0.11 0.07 -0.55 8.47 8.03 2b3bB1 MET 274 HA 0.13 0.29 0.74 -0.75 4.52 4.92 2b3bB1 MET 274 HB2 -0.17 0.11 -0.04 -0.04 2.15 2.01 2b3bB1 MET 274 HB3 -0.11 -0.24 0.16 -0.04 2.03 1.80 2b3bB1 MET 274 HG2 0.04 -0.07 -0.38 -0.04 2.63 2.18 2b3bB1 MET 274 HG3 -0.01 0.16 -0.53 -0.04 2.56 2.14 2b3bB1 MET 274 HE3 -1.13 0.06 -0.10 -0.04 2.10 0.88 2b3bB1 MET 275 H 0.30 0.78 0.39 -0.55 8.47 9.39 2b3bB1 MET 275 HA 0.34 0.24 0.81 -0.75 4.52 5.16 2b3bB1 MET 275 HB2 0.22 0.04 0.11 -0.04 2.15 2.47 2b3bB1 MET 275 HB3 0.64 0.04 -0.03 -0.04 2.03 2.63 2b3bB1 MET 275 HG2 0.50 0.04 -0.07 -0.04 2.63 3.06 2b3bB1 MET 275 HG3 0.32 0.19 0.05 -0.04 2.56 3.08 2b3bB1 MET 275 HE3 0.18 0.03 -0.17 -0.04 2.10 2.09 2b3bB1 LEU 276 H 0.20 0.64 0.39 -0.55 8.37 9.06 2b3bB1 LEU 276 HA 0.13 0.13 0.37 -0.75 4.35 4.23 2b3bB1 LEU 276 HB2 0.08 0.16 0.13 -0.04 1.64 1.96 2b3bB1 LEU 276 HB3 0.15 -0.06 0.07 -0.04 1.64 1.75 2b3bB1 LEU 276 HG 0.29 -0.05 -0.07 -0.04 1.64 1.77 2b3bB1 LEU 276 HD13 0.27 -0.01 -0.18 -0.04 0.93 0.96 2b3bB1 LEU 276 HD23 0.23 -0.03 -0.28 -0.04 0.89 0.77 2b3bB1 SER 277 H 0.16 0.32 0.17 -0.55 8.46 8.56 2b3bB1 SER 277 HA 0.09 0.08 0.77 -0.75 4.49 4.67 2b3bB1 SER 277 HB2 0.01 0.07 -0.04 -0.04 3.95 3.95 2b3bB1 SER 277 HB3 0.06 -0.08 0.10 -0.04 3.93 3.96 2b3bB1 ASP 278 H 0.15 0.11 0.05 -0.55 8.40 8.16 2b3bB1 ASP 278 HA -0.00 0.12 0.66 -0.75 4.63 4.65 2b3bB1 ASP 278 HB2 0.24 -0.01 0.06 -0.04 2.71 2.95 2b3bB1 ASP 278 HB3 0.06 0.06 -0.01 -0.04 2.70 2.77 2b3bB1 SER 279 H -0.20 0.54 0.33 -0.55 8.46 8.59 2b3bB1 SER 279 HA -0.05 0.19 0.77 -0.75 4.49 4.65 2b3bB1 SER 279 HB2 -0.03 -0.02 -0.52 -0.04 3.95 3.34 2b3bB1 SER 279 HB3 -0.03 -0.07 -0.36 -0.04 3.93 3.42 2b3bB1 PHE 280 H 0.12 0.68 0.26 -0.55 8.34 8.84 2b3bB1 PHE 280 HA -0.09 0.31 0.87 -0.75 4.62 4.96 2b3bB1 PHE 280 HB2 0.08 0.03 0.09 -0.04 3.15 3.31 2b3bB1 PHE 280 HB3 0.17 0.09 -0.03 -0.04 3.06 3.25 2b3bB1 PHE 280 HD2 0.09 0.02 -0.24 -0.04 7.28 7.11 2b3bB1 PHE 280 HE2 0.25 0.01 -0.16 -0.04 7.38 7.44 2b3bB1 PHE 280 HZ 0.29 -0.07 -0.13 -0.04 7.32 7.37 2b3bB1 GLY 281 H -0.23 0.21 0.15 -0.55 8.43 8.01 2b3bB1 GLY 281 HA2 0.08 0.13 0.89 -0.51 4.01 4.60 2b3bB1 GLY 281 HA3 -0.07 0.13 0.40 -0.51 4.01 3.97 2b3bB1 LEU 282 H 0.07 0.25 0.09 -0.55 8.37 8.24 2b3bB1 LEU 282 HA 0.02 0.35 1.00 -0.75 4.35 4.97 2b3bB1 LEU 282 HB2 0.09 -0.01 -0.11 -0.04 1.64 1.57 2b3bB1 LEU 282 HB3 0.09 -0.05 0.13 -0.04 1.64 1.78 2b3bB1 LEU 282 HG 0.06 0.04 -0.20 -0.04 1.64 1.50 2b3bB1 LEU 282 HD13 0.05 0.03 0.04 -0.04 0.93 1.00 2b3bB1 LEU 282 HD23 0.07 -0.03 -0.05 -0.04 0.89 0.84 2b3bB1 PRO 283 HA 0.08 0.09 0.69 -0.51 4.44 4.79 2b3bB1 PRO 283 HB2 0.04 0.17 -0.12 -0.04 2.28 2.33 2b3bB1 PRO 283 HB3 0.12 0.00 0.05 -0.04 2.02 2.14 2b3bB1 PRO 283 HG2 0.05 0.30 -0.14 -0.04 2.03 2.19 2b3bB1 PRO 283 HG3 0.19 -0.09 -0.15 -0.04 2.03 1.94 2b3bB1 PRO 283 HD2 -0.00 0.39 0.11 -0.04 3.68 4.13 2b3bB1 PRO 283 HD3 -0.16 0.02 -0.15 -0.04 3.65 3.31 2b3bB1 LYS 284 H 0.10 0.47 0.22 -0.55 8.42 8.66 2b3bB1 LYS 284 HA 0.07 -0.06 0.53 -0.75 4.32 4.10 2b3bB1 LYS 284 HB2 0.08 0.10 0.07 -0.04 1.87 2.08 2b3bB1 LYS 284 HB3 0.06 -0.02 -0.00 -0.04 1.79 1.79 2b3bB1 LYS 284 HG2 0.10 -0.09 -0.11 -0.04 1.46 1.33 2b3bB1 LYS 284 HG3 0.13 -0.08 -0.48 -0.04 1.46 0.99 2b3bB1 LYS 284 HD2 0.09 0.24 0.02 -0.04 1.69 2.00 2b3bB1 LYS 284 HD3 0.08 -0.07 -0.02 -0.04 1.68 1.63 2b3bB1 LYS 284 HE2 0.14 -0.14 -0.07 -0.04 2.99 2.88 2b3bB1 LYS 284 HE3 0.17 0.19 -0.23 -0.04 2.99 3.08 2b3bB1 GLY 285 H 0.04 0.07 0.16 -0.55 8.43 8.15 2b3bB1 GLY 285 HA2 0.02 -0.03 0.29 -0.51 4.01 3.79 2b3bB1 GLY 285 HA3 0.02 0.14 0.41 -0.51 4.01 4.07 2b3bB1 ALA 286 H 0.03 0.32 -0.32 -0.55 8.40 7.88 2b3bB1 ALA 286 HA 0.00 0.18 0.37 -0.75 4.34 4.13 2b3bB1 ALA 286 HB3 0.01 -0.03 0.05 -0.04 1.41 1.40 2b3bB1 LYS 287 H -0.01 0.19 0.11 -0.55 8.42 8.16 2b3bB1 LYS 287 HA 0.00 0.15 0.46 -0.75 4.32 4.18 2b3bB1 LYS 287 HB2 -0.01 -0.08 0.08 -0.04 1.87 1.82 2b3bB1 LYS 287 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.77 2b3bB1 LYS 287 HG2 -0.00 0.03 0.06 -0.04 1.46 1.50 2b3bB1 LYS 287 HG3 -0.01 0.14 0.09 -0.04 1.46 1.64 2b3bB1 LYS 287 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 2b3bB1 LYS 287 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 2b3bB1 LYS 287 HE2 -0.00 0.01 0.03 -0.04 2.99 2.98 2b3bB1 LYS 287 HE3 -0.01 0.11 0.01 -0.04 2.99 3.07 2b3bB1 ASN 288 H -0.01 0.08 -0.25 -0.55 8.53 7.81 2b3bB1 ASN 288 HA 0.00 0.20 0.82 -0.75 4.76 5.03 2b3bB1 ASN 288 HB2 -0.03 -0.10 0.18 -0.04 2.88 2.89 2b3bB1 ASN 288 HB3 -0.01 0.07 0.22 -0.04 2.79 3.04 2b3bB1 ASN 288 HD21 -0.02 0.06 -0.14 -0.04 7.03 6.89 2b3bB1 ASN 288 HD22 -0.03 -0.14 -0.10 -0.04 7.74 7.42 2b3bB1 ARG 289 H 0.01 0.37 -0.22 -0.55 8.46 8.06 2b3bB1 ARG 289 HA 0.02 0.10 0.27 -0.75 4.34 3.97 2b3bB1 ARG 289 HB2 0.02 0.18 0.06 -0.04 1.90 2.12 2b3bB1 ARG 289 HB3 0.02 -0.03 0.09 -0.04 1.80 1.84 2b3bB1 ARG 289 HG2 0.03 -0.04 -0.22 -0.04 1.67 1.40 2b3bB1 ARG 289 HG3 0.03 0.02 0.01 -0.04 1.67 1.69 2b3bB1 ARG 289 HD2 0.03 0.05 0.01 -0.04 3.22 3.26 2b3bB1 ARG 289 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.19 2b3bB1 GLN 290 H 0.01 0.14 -0.10 -0.55 8.47 7.98 2b3bB1 GLN 290 HA 0.01 0.07 0.40 -0.75 4.36 4.09 2b3bB1 GLN 290 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 2b3bB1 GLN 290 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 2b3bB1 GLN 290 HG2 -0.00 0.01 -0.17 -0.04 2.40 2.20 2b3bB1 GLN 290 HG3 0.01 -0.01 0.02 -0.04 2.39 2.37 2b3bB1 GLN 290 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 2b3bB1 GLN 290 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2b3bB1 ASN 291 H 0.01 0.13 -0.20 -0.55 8.53 7.92 2b3bB1 ASN 291 HA 0.00 0.08 0.46 -0.75 4.76 4.55 2b3bB1 ASN 291 HB2 0.01 0.10 0.14 -0.04 2.88 3.09 2b3bB1 ASN 291 HB3 0.08 -0.01 -0.05 -0.04 2.79 2.76 2b3bB1 ASN 291 HD21 0.03 -0.04 0.01 -0.04 7.03 6.99 2b3bB1 ASN 291 HD22 0.02 0.51 0.16 -0.04 7.74 8.39 2b3bB1 ALA 292 H 0.01 0.51 -0.15 -0.55 8.40 8.22 2b3bB1 ALA 292 HA 0.03 -0.02 0.44 -0.75 4.34 4.04 2b3bB1 ALA 292 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 2b3bB1 ILE 293 H 0.05 0.51 -0.11 -0.55 8.25 8.15 2b3bB1 ILE 293 HA 0.10 0.00 0.43 -0.75 4.18 3.96 2b3bB1 ILE 293 HB 0.03 0.11 0.15 -0.04 1.89 2.14 2b3bB1 ILE 293 HG12 0.07 -0.06 -0.00 -0.04 1.49 1.45 2b3bB1 ILE 293 HG13 0.05 0.13 0.05 -0.04 1.21 1.40 2b3bB1 ILE 293 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 2b3bB1 ILE 293 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 2b3bB1 ASN 294 H 0.01 0.48 -0.18 -0.55 8.53 8.30 2b3bB1 ASN 294 HA 0.02 0.00 0.48 -0.75 4.76 4.51 2b3bB1 ASN 294 HB2 -0.21 0.13 0.13 -0.04 2.88 2.90 2b3bB1 ASN 294 HB3 -0.95 0.00 -0.04 -0.04 2.79 1.76 2b3bB1 ASN 294 HD21 -0.09 -0.04 -0.05 -0.04 7.03 6.81 2b3bB1 ASN 294 HD22 -0.43 0.01 -0.04 -0.04 7.74 7.23 2b3bB1 TRP 295 H 0.27 0.52 -0.23 -0.55 7.97 7.98 2b3bB1 TRP 295 HA 0.10 0.01 0.47 -0.75 4.62 4.45 2b3bB1 TRP 295 HB2 -0.37 0.03 0.05 -0.04 3.23 2.91 2b3bB1 TRP 295 HB3 -0.14 0.22 0.17 -0.04 3.23 3.43 2b3bB1 TRP 295 HD1 -0.26 0.08 -0.16 -0.04 7.22 6.84 2b3bB1 TRP 295 HE1 -1.83 -0.06 -0.15 -0.04 10.20 8.12 2b3bB1 TRP 295 HE3 -0.47 0.06 -0.05 -0.04 7.59 7.09 2b3bB1 TRP 295 HZ2 -0.54 -0.06 -0.12 -0.04 7.44 6.68 2b3bB1 TRP 295 HZ3 -0.06 0.05 -0.25 -0.04 7.13 6.83 2b3bB1 TRP 295 HH2 -0.08 -0.01 -0.14 -0.04 7.19 6.91 2b3bB1 LEU 296 H 0.18 0.61 -0.15 -0.55 8.37 8.46 2b3bB1 LEU 296 HA -0.07 -0.04 0.31 -0.75 4.35 3.80 2b3bB1 LEU 296 HB2 0.18 0.15 0.13 -0.04 1.64 2.06 2b3bB1 LEU 296 HB3 0.26 -0.07 -0.03 -0.04 1.64 1.75 2b3bB1 LEU 296 HG 0.20 0.31 -0.04 -0.04 1.64 2.06 2b3bB1 LEU 296 HD13 0.16 -0.02 -0.21 -0.04 0.93 0.82 2b3bB1 LEU 296 HD23 0.21 0.00 -0.17 -0.04 0.89 0.90 2b3bB1 ARG 297 H 0.14 0.56 -0.18 -0.55 8.46 8.42 2b3bB1 ARG 297 HA 0.43 0.01 0.38 -0.75 4.34 4.41 2b3bB1 ARG 297 HB2 0.12 0.15 0.10 -0.04 1.90 2.24 2b3bB1 ARG 297 HB3 0.09 -0.05 -0.00 -0.04 1.80 1.80 2b3bB1 ARG 297 HG2 -0.06 -0.07 -0.02 -0.04 1.67 1.48 2b3bB1 ARG 297 HG3 0.05 0.25 -0.00 -0.04 1.67 1.93 2b3bB1 ARG 297 HD2 0.05 0.02 -0.03 -0.04 3.22 3.22 2b3bB1 ARG 297 HD3 -0.06 -0.01 -0.04 -0.04 3.22 3.07 2b3bB1 LEU 298 H 0.04 0.49 -0.25 -0.55 8.37 8.11 2b3bB1 LEU 298 HA 0.03 -0.04 0.44 -0.75 4.35 4.03 2b3bB1 LEU 298 HB2 0.15 0.04 0.07 -0.04 1.64 1.86 2b3bB1 LEU 298 HB3 -0.15 0.16 0.18 -0.04 1.64 1.79 2b3bB1 LEU 298 HG -0.23 -0.04 -0.23 -0.04 1.64 1.11 2b3bB1 LEU 298 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.85 2b3bB1 LEU 298 HD23 0.14 0.01 -0.06 -0.04 0.89 0.94 2b3bB1 VAL 299 H -0.41 0.66 -0.06 -0.55 8.24 7.88 2b3bB1 VAL 299 HA -0.35 -0.05 0.36 -0.75 4.13 3.34 2b3bB1 VAL 299 HB -0.36 0.10 0.10 -0.04 2.12 1.91 2b3bB1 VAL 299 HG13 -0.04 -0.03 -0.25 -0.04 0.97 0.61 2b3bB1 VAL 299 HG23 -1.20 -0.00 -0.07 -0.04 0.95 -0.37 2b3bB1 GLY 300 H -0.10 0.50 -0.32 -0.55 8.43 7.97 2b3bB1 GLY 300 HA2 -0.32 0.13 0.56 -0.51 4.01 3.86 2b3bB1 GLY 300 HA3 -1.02 -0.02 0.26 -0.51 4.01 2.73 2b3bB1 SER 301 H -0.02 0.44 -0.47 -0.55 8.46 7.87 2b3bB1 SER 301 HA 0.11 0.13 0.62 -0.75 4.49 4.59 2b3bB1 SER 301 HB2 0.05 -0.13 0.15 -0.04 3.95 3.98 2b3bB1 SER 301 HB3 0.11 0.30 0.15 -0.04 3.93 4.44 2b3bB1 LYS 302 H 0.01 0.21 0.17 -0.55 8.42 8.26 2b3bB1 LYS 302 HA -0.01 0.06 0.48 -0.75 4.32 4.10 2b3bB1 LYS 302 HB2 -0.01 0.06 0.07 -0.04 1.87 1.94 2b3bB1 LYS 302 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 2b3bB1 LYS 302 HG2 0.01 -0.01 -0.21 -0.04 1.46 1.21 2b3bB1 LYS 302 HG3 0.02 -0.07 -0.05 -0.04 1.46 1.31 2b3bB1 LYS 302 HD2 -0.00 0.06 -0.11 -0.04 1.69 1.60 2b3bB1 LYS 302 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 2b3bB1 LYS 302 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 2b3bB1 LYS 302 HE3 0.03 -0.14 0.01 -0.04 2.99 2.85 2b3bB1 GLU 303 H 0.00 0.10 -0.07 -0.55 8.60 8.09 2b3bB1 GLU 303 HA -0.01 0.09 0.33 -0.75 4.29 3.95 2b3bB1 GLU 303 HB2 -0.00 0.00 0.09 -0.04 2.09 2.14 2b3bB1 GLU 303 HB3 -0.00 0.00 0.05 -0.04 1.99 2.00 2b3bB1 GLU 303 HG2 -0.01 0.02 -0.16 -0.04 2.34 2.15 2b3bB1 GLU 303 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 2b3bB1 GLY 304 H -0.02 0.11 -0.23 -0.55 8.43 7.74 2b3bB1 GLY 304 HA2 -0.04 0.02 0.41 -0.51 4.01 3.88 2b3bB1 GLY 304 HA3 -0.08 0.30 0.28 -0.51 4.01 4.00 2b3bB1 GLN 305 H -0.03 0.59 -0.10 -0.55 8.47 8.38 2b3bB1 GLN 305 HA -0.03 0.02 0.43 -0.75 4.36 4.03 2b3bB1 GLN 305 HB2 0.01 0.00 0.15 -0.04 2.15 2.27 2b3bB1 GLN 305 HB3 0.02 -0.16 0.14 -0.04 2.02 1.98 2b3bB1 GLN 305 HG2 -0.04 0.04 0.19 -0.04 2.40 2.54 2b3bB1 GLN 305 HG3 -0.04 0.31 0.06 -0.04 2.39 2.68 2b3bB1 GLN 305 HE21 0.17 -0.05 0.01 -0.04 6.97 7.06 2b3bB1 GLN 305 HE22 -0.05 0.44 0.32 -0.04 7.69 8.35 2b3bB1 ASP 306 H 0.01 0.68 -0.13 -0.55 8.40 8.41 2b3bB1 ASP 306 HA 0.03 0.03 0.56 -0.75 4.63 4.50 2b3bB1 ASP 306 HB2 0.01 0.17 0.09 -0.04 2.71 2.95 2b3bB1 ASP 306 HB3 -0.00 -0.00 0.11 -0.04 2.70 2.76 2b3bB1 THR 307 H -0.04 0.28 -0.41 -0.55 8.28 7.57 2b3bB1 THR 307 HA -0.07 0.11 0.76 -0.75 4.39 4.43 2b3bB1 THR 307 HB -0.03 0.11 0.16 -0.04 4.32 4.51 2b3bB1 THR 307 HG23 -0.02 -0.03 -0.14 -0.04 1.22 0.99 2b3bB1 SER 308 H -0.05 0.38 -0.01 -0.55 8.46 8.22 2b3bB1 SER 308 HA -0.06 0.13 0.59 -0.75 4.49 4.39 2b3bB1 SER 308 HB2 -0.09 -0.15 -0.07 -0.04 3.95 3.59 2b3bB1 SER 308 HB3 -0.04 0.01 0.04 -0.04 3.93 3.90 2b3bB1 ASN 309 H -0.05 0.55 0.08 -0.55 8.53 8.57 2b3bB1 ASN 309 HA -0.07 -0.14 0.13 -0.75 4.76 3.93 2b3bB1 ASN 309 HB2 0.15 0.23 0.07 -0.04 2.88 3.28 2b3bB1 ASN 309 HB3 0.15 0.11 -0.24 -0.04 2.79 2.78 2b3bB1 ASN 309 HD21 -0.03 0.49 0.24 -0.04 7.03 7.69 2b3bB1 ASN 309 HD22 0.04 0.14 0.13 -0.04 7.74 8.01 2b3bB1 PRO 310 HA -0.15 -0.04 0.54 -0.51 4.44 4.27 2b3bB1 PRO 310 HB2 -0.20 0.05 -0.05 -0.04 2.28 2.04 2b3bB1 PRO 310 HB3 -0.32 0.11 0.16 -0.04 2.02 1.93 2b3bB1 PRO 310 HG2 -0.43 0.29 0.05 -0.04 2.03 1.90 2b3bB1 PRO 310 HG3 -1.40 -0.09 -0.07 -0.04 2.03 0.42 2b3bB1 PRO 310 HD2 -0.19 0.13 -0.78 -0.04 3.68 2.80 2b3bB1 PRO 310 HD3 -0.26 0.08 -0.03 -0.04 3.65 3.40 2b3bB1 LEU 311 H -0.08 0.45 -0.35 -0.55 8.37 7.83 2b3bB1 LEU 311 HA -0.02 0.10 0.62 -0.75 4.35 4.29 2b3bB1 LEU 311 HB2 -0.06 0.14 0.06 -0.04 1.64 1.74 2b3bB1 LEU 311 HB3 -0.03 -0.12 -0.03 -0.04 1.64 1.42 2b3bB1 LEU 311 HG -0.06 0.05 -0.02 -0.04 1.64 1.57 2b3bB1 LEU 311 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 2b3bB1 LEU 311 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2b3bB1 LYS 312 H -0.04 0.39 -0.16 -0.55 8.42 8.06 2b3bB1 LYS 312 HA -0.01 0.09 0.51 -0.75 4.32 4.15 2b3bB1 LYS 312 HB2 -0.17 0.02 -0.00 -0.04 1.87 1.68 2b3bB1 LYS 312 HB3 -0.08 0.10 0.11 -0.04 1.79 1.89 2b3bB1 LYS 312 HG2 -0.09 -0.04 -0.09 -0.04 1.46 1.20 2b3bB1 LYS 312 HG3 0.15 -0.07 -0.03 -0.04 1.46 1.47 2b3bB1 LYS 312 HD2 -0.30 0.07 0.04 -0.04 1.69 1.45 2b3bB1 LYS 312 HD3 -0.61 0.02 -0.05 -0.04 1.68 1.00 2b3bB1 LYS 312 HE2 -1.40 -0.00 -0.04 -0.04 2.99 1.50 2b3bB1 LYS 312 HE3 -0.15 -0.01 -0.08 -0.04 2.99 2.71 2b3bB1 GLY 313 H 0.06 0.51 -0.03 -0.55 8.43 8.42 2b3bB1 GLY 313 HA2 0.10 -0.01 0.30 -0.51 4.01 3.89 2b3bB1 GLY 313 HA3 0.08 0.12 0.91 -0.51 4.01 4.61 2b3bB1 SER 314 H -0.04 0.02 -0.29 -0.55 8.46 7.60 2b3bB1 SER 314 HA -0.11 0.06 0.76 -0.75 4.49 4.44 2b3bB1 SER 314 HB2 -0.40 0.17 -0.03 -0.04 3.95 3.65 2b3bB1 SER 314 HB3 -1.71 -0.18 -0.12 -0.04 3.93 1.88 2b3bB1 ILE 315 H -0.16 0.52 0.29 -0.55 8.25 8.35 2b3bB1 ILE 315 HA -0.10 0.15 0.75 -0.75 4.18 4.23 2b3bB1 ILE 315 HB -0.33 0.03 0.08 -0.04 1.89 1.63 2b3bB1 ILE 315 HG12 -0.27 -0.01 0.04 -0.04 1.49 1.21 2b3bB1 ILE 315 HG13 -0.44 0.22 -0.21 -0.04 1.21 0.73 2b3bB1 ILE 315 HG23 -0.15 -0.02 -0.12 -0.04 0.93 0.60 2b3bB1 ILE 315 HD13 -0.40 -0.01 -0.18 -0.04 0.88 0.25 2b3bB1 ALA 316 H -0.18 0.13 0.06 -0.55 8.40 7.87 2b3bB1 ALA 316 HA -0.03 0.16 0.57 -0.75 4.34 4.28 2b3bB1 ALA 316 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 2b3bB1 ALA 317 H -0.00 0.24 -0.11 -0.55 8.40 7.98 2b3bB1 ALA 317 HA -0.05 0.11 0.50 -0.75 4.34 4.15 2b3bB1 ALA 317 HB3 0.03 0.03 -0.16 -0.04 1.41 1.27 2b3bB1 ARG 318 H 0.08 -0.04 -0.18 -0.55 8.46 7.78 2b3bB1 ARG 318 HA -0.06 0.30 0.49 -0.75 4.34 4.31 2b3bB1 ARG 318 HB2 -0.03 -0.09 0.00 -0.04 1.90 1.74 2b3bB1 ARG 318 HB3 -0.11 -0.10 -0.04 -0.04 1.80 1.51 2b3bB1 ARG 318 HG2 -0.71 0.09 -0.07 -0.04 1.67 0.93 2b3bB1 ARG 318 HG3 -0.05 -0.02 -0.11 -0.04 1.67 1.44 2b3bB1 ARG 318 HD2 -0.20 0.51 -0.24 -0.04 3.22 3.24 2b3bB1 ARG 318 HD3 -0.08 -0.11 -0.40 -0.04 3.22 2.59 2b3bB1 LEU 319 H -0.03 0.74 0.34 -0.55 8.37 8.88 2b3bB1 LEU 319 HA 0.08 0.08 0.43 -0.75 4.35 4.18 2b3bB1 LEU 319 HB2 -0.01 0.02 0.12 -0.04 1.64 1.73 2b3bB1 LEU 319 HB3 0.02 -0.02 0.03 -0.04 1.64 1.62 2b3bB1 LEU 319 HG 0.08 0.06 -0.11 -0.04 1.64 1.63 2b3bB1 LEU 319 HD13 0.03 0.04 -0.20 -0.04 0.93 0.76 2b3bB1 LEU 319 HD23 0.07 -0.03 -0.02 -0.04 0.89 0.87 2b3bB1 ASP 320 H -0.04 0.07 -0.15 -0.55 8.40 7.73 2b3bB1 ASP 320 HA -0.00 0.21 0.49 -0.75 4.63 4.57 2b3bB1 ASP 320 HB2 -0.01 0.00 0.13 -0.04 2.71 2.79 2b3bB1 ASP 320 HB3 -0.02 0.02 0.04 -0.04 2.70 2.70 2b3bB1 SER 321 H 0.00 0.34 -0.62 -0.55 8.46 7.63 2b3bB1 SER 321 HA 0.04 -0.06 0.33 -0.75 4.49 4.05 2b3bB1 SER 321 HB2 0.00 -0.04 0.00 -0.04 3.95 3.87 2b3bB1 SER 321 HB3 -0.04 0.12 -0.06 -0.04 3.93 3.91 2b3bB1 ASP 322 H 0.11 0.09 0.11 -0.55 8.40 8.17 2b3bB1 ASP 322 HA 0.05 0.23 0.66 -0.75 4.63 4.81 2b3bB1 ASP 322 HB2 0.04 0.08 0.09 -0.04 2.71 2.88 2b3bB1 ASP 322 HB3 0.08 -0.02 0.20 -0.04 2.70 2.92 2b3bB1 PRO 323 HA 0.07 0.04 0.37 -0.51 4.44 4.41 2b3bB1 PRO 323 HB2 0.04 0.03 -0.03 -0.04 2.28 2.27 2b3bB1 PRO 323 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 2b3bB1 PRO 323 HG2 0.03 -0.02 0.07 -0.04 2.03 2.08 2b3bB1 PRO 323 HG3 0.01 0.09 0.07 -0.04 2.03 2.15 2b3bB1 PRO 323 HD2 0.03 0.08 0.30 -0.04 3.68 4.04 2b3bB1 PRO 323 HD3 0.01 0.37 0.16 -0.04 3.65 4.15 2b3bB1 SER 324 H 0.08 0.09 -0.32 -0.55 8.46 7.77 2b3bB1 SER 324 HA 0.06 0.12 0.44 -0.75 4.49 4.36 2b3bB1 SER 324 HB2 0.03 0.03 0.08 -0.04 3.95 4.05 2b3bB1 SER 324 HB3 0.04 -0.02 0.06 -0.04 3.93 3.97 2b3bB1 LYS 325 H 0.15 0.41 -0.32 -0.55 8.42 8.10 2b3bB1 LYS 325 HA -0.05 0.11 0.71 -0.75 4.32 4.34 2b3bB1 LYS 325 HB2 -0.13 0.03 0.08 -0.04 1.87 1.81 2b3bB1 LYS 325 HB3 -0.25 0.08 0.18 -0.04 1.79 1.77 2b3bB1 LYS 325 HG2 0.04 -0.08 0.04 -0.04 1.46 1.42 2b3bB1 LYS 325 HG3 -0.00 -0.05 0.07 -0.04 1.46 1.44 2b3bB1 LYS 325 HD2 -0.06 0.06 0.03 -0.04 1.69 1.69 2b3bB1 LYS 325 HD3 -0.02 0.03 -0.08 -0.04 1.68 1.56 2b3bB1 LYS 325 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.86 2b3bB1 LYS 325 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 2b3bB1 TYR 326 H 0.23 0.49 -0.27 -0.55 8.29 8.19 2b3bB1 TYR 326 HA 0.01 0.11 0.84 -0.75 4.56 4.76 2b3bB1 TYR 326 HB2 -0.00 0.15 0.04 -0.04 3.06 3.20 2b3bB1 TYR 326 HB3 -0.01 -0.21 0.01 -0.04 2.98 2.73 2b3bB1 TYR 326 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.05 2b3bB1 TYR 326 HE2 -0.03 0.03 -0.13 -0.04 6.85 6.68 2b3bB1 ASN 327 H 0.10 0.09 0.17 -0.55 8.53 8.35 2b3bB1 ASN 327 HA 0.08 0.25 0.60 -0.75 4.76 4.93 2b3bB1 ASN 327 HB2 0.09 -0.04 0.25 -0.04 2.88 3.14 2b3bB1 ASN 327 HB3 0.07 0.16 0.16 -0.04 2.79 3.13 2b3bB1 ASN 327 HD21 0.13 -0.01 0.02 -0.04 7.03 7.13 2b3bB1 ASN 327 HD22 0.09 0.14 0.07 -0.04 7.74 8.01 2b3bB1 ALA 328 H 0.12 0.22 0.17 -0.55 8.40 8.36 2b3bB1 ALA 328 HA 0.13 0.13 0.32 -0.75 4.34 4.17 2b3bB1 ALA 328 HB3 0.26 0.03 0.06 -0.04 1.41 1.72 2b3bB1 TYR 329 H 0.08 0.06 -0.22 -0.55 8.29 7.66 2b3bB1 TYR 329 HA -0.72 0.14 0.49 -0.75 4.56 3.72 2b3bB1 TYR 329 HB2 -0.89 0.02 0.03 -0.04 3.06 2.18 2b3bB1 TYR 329 HB3 -0.20 -0.01 0.05 -0.04 2.98 2.78 2b3bB1 TYR 329 HD2 -1.40 0.03 -0.11 -0.04 7.15 5.62 2b3bB1 TYR 329 HE2 -0.32 0.12 -0.04 -0.04 6.85 6.57 2b3bB1 GLY 330 H 0.08 0.07 -0.17 -0.55 8.43 7.86 2b3bB1 GLY 330 HA2 -0.13 0.05 0.24 -0.51 4.01 3.66 2b3bB1 GLY 330 HA3 0.14 0.08 0.22 -0.51 4.01 3.95 2b3bB1 GLN 331 H 0.01 0.57 -0.29 -0.55 8.47 8.22 2b3bB1 GLN 331 HA -0.06 0.03 0.40 -0.75 4.36 3.97 2b3bB1 GLN 331 HB2 0.05 0.03 0.00 -0.04 2.15 2.19 2b3bB1 GLN 331 HB3 0.02 -0.04 -0.01 -0.04 2.02 1.95 2b3bB1 GLN 331 HG2 0.06 -0.04 0.04 -0.04 2.40 2.41 2b3bB1 GLN 331 HG3 0.10 0.20 -0.10 -0.04 2.39 2.55 2b3bB1 GLN 331 HE21 0.06 -0.13 -0.04 -0.04 6.97 6.82 2b3bB1 GLN 331 HE22 0.09 0.51 0.10 -0.04 7.69 8.35 2b3bB1 SER 332 H -0.10 0.35 -0.37 -0.55 8.46 7.80 2b3bB1 SER 332 HA 0.04 0.02 0.42 -0.75 4.49 4.21 2b3bB1 SER 332 HB2 0.25 0.07 0.15 -0.04 3.95 4.38 2b3bB1 SER 332 HB3 -0.12 0.10 0.23 -0.04 3.93 4.10 2b3bB1 ALA 333 H -0.51 0.63 -0.05 -0.55 8.40 7.93 2b3bB1 ALA 333 HA 0.02 -0.02 0.46 -0.75 4.34 4.05 2b3bB1 ALA 333 HB3 -0.29 0.00 0.04 -0.04 1.41 1.12 2b3bB1 MET 334 H -0.12 0.69 -0.14 -0.55 8.47 8.35 2b3bB1 MET 334 HA 0.03 -0.02 0.33 -0.75 4.52 4.10 2b3bB1 MET 334 HB2 -0.09 0.13 0.17 -0.04 2.15 2.32 2b3bB1 MET 334 HB3 -0.04 0.00 -0.01 -0.04 2.03 1.93 2b3bB1 MET 334 HG2 -0.21 -0.02 -0.00 -0.04 2.63 2.35 2b3bB1 MET 334 HG3 -0.31 0.07 0.02 -0.04 2.56 2.31 2b3bB1 MET 334 HE3 -0.12 0.02 -0.16 -0.04 2.10 1.79 2b3bB1 ARG 335 H 0.02 0.42 -0.29 -0.55 8.46 8.06 2b3bB1 ARG 335 HA 0.03 0.05 0.45 -0.75 4.34 4.11 2b3bB1 ARG 335 HB2 0.04 0.12 0.17 -0.04 1.90 2.20 2b3bB1 ARG 335 HB3 0.03 -0.05 -0.00 -0.04 1.80 1.74 2b3bB1 ARG 335 HG2 0.02 -0.03 0.02 -0.04 1.67 1.63 2b3bB1 ARG 335 HG3 0.01 0.21 0.08 -0.04 1.67 1.93 2b3bB1 ARG 335 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 2b3bB1 ARG 335 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.15 2b3bB1 ASP 336 H 0.11 0.56 -0.02 -0.55 8.40 8.51 2b3bB1 ASP 336 HA 0.12 0.00 0.49 -0.75 4.63 4.49 2b3bB1 ASP 336 HB2 0.30 0.09 0.18 -0.04 2.71 3.24 2b3bB1 ASP 336 HB3 0.37 -0.08 -0.03 -0.04 2.70 2.93 2b3bB1 TRP 337 H 0.28 0.73 -0.13 -0.55 7.97 8.31 2b3bB1 TRP 337 HA -0.75 -0.07 0.30 -0.75 4.62 3.35 2b3bB1 TRP 337 HB2 -0.44 -0.09 0.01 -0.04 3.23 2.67 2b3bB1 TRP 337 HB3 -0.19 0.22 0.09 -0.04 3.23 3.32 2b3bB1 TRP 337 HD1 -0.13 0.07 -0.09 -0.04 7.22 7.02 2b3bB1 TRP 337 HE1 -0.07 0.05 -0.08 -0.04 10.20 10.06 2b3bB1 TRP 337 HE3 -1.61 -0.02 -0.04 -0.04 7.59 5.87 2b3bB1 TRP 337 HZ2 -0.05 -0.02 -0.02 -0.04 7.44 7.31 2b3bB1 TRP 337 HZ3 -0.20 -0.05 -0.05 -0.04 7.13 6.79 2b3bB1 TRP 337 HH2 -0.05 -0.07 -0.07 -0.04 7.19 6.96 2b3bB1 ARG 338 H 0.02 0.32 -0.39 -0.55 8.46 7.86 2b3bB1 ARG 338 HA -0.35 0.05 0.56 -0.75 4.34 3.85 2b3bB1 ARG 338 HB2 -0.03 0.07 0.14 -0.04 1.90 2.04 2b3bB1 ARG 338 HB3 -0.08 -0.07 0.10 -0.04 1.80 1.70 2b3bB1 ARG 338 HG2 -0.10 -0.06 -0.00 -0.04 1.67 1.46 2b3bB1 ARG 338 HG3 0.05 0.03 -0.01 -0.04 1.67 1.70 2b3bB1 ARG 338 HD2 0.04 0.03 -0.05 -0.04 3.22 3.20 2b3bB1 ARG 338 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.12 2b3bB1 SER 339 H -0.04 0.28 -0.13 -0.55 8.46 8.03 2b3bB1 SER 339 HA -0.07 0.17 0.98 -0.75 4.49 4.82 2b3bB1 SER 339 HB2 -0.01 -0.09 0.05 -0.04 3.95 3.86 2b3bB1 SER 339 HB3 -0.02 -0.04 0.00 -0.04 3.93 3.84 2b3bB1 ASN 340 H -0.02 0.61 0.08 -0.55 8.53 8.66 2b3bB1 ASN 340 HA 0.02 0.06 0.42 -0.75 4.76 4.50 2b3bB1 ASN 340 HB2 0.16 0.07 -0.08 -0.04 2.88 2.98 2b3bB1 ASN 340 HB3 0.12 0.01 -0.18 -0.04 2.79 2.70 2b3bB1 ASN 340 HD21 0.12 -0.09 -0.12 -0.04 7.03 6.90 2b3bB1 ASN 340 HD22 0.22 0.00 -0.52 -0.04 7.74 7.41 2b3bB1 ARG 341 H 0.02 0.50 0.37 -0.55 8.46 8.80 2b3bB1 ARG 341 HA -0.01 0.08 0.76 -0.75 4.34 4.41 2b3bB1 ARG 341 HB2 0.01 0.02 0.18 -0.04 1.90 2.06 2b3bB1 ARG 341 HB3 0.03 0.05 0.23 -0.04 1.80 2.07 2b3bB1 ARG 341 HG2 0.04 -0.08 -0.04 -0.04 1.67 1.55 2b3bB1 ARG 341 HG3 0.05 -0.01 -0.39 -0.04 1.67 1.28 2b3bB1 ARG 341 HD2 0.02 0.01 0.10 -0.04 3.22 3.31 2b3bB1 ARG 341 HD3 0.02 -0.00 0.04 -0.04 3.22 3.23 2b3bB1 ILE 342 H -0.01 0.17 0.18 -0.55 8.25 8.05 2b3bB1 ILE 342 HA 0.16 0.25 0.96 -0.75 4.18 4.79 2b3bB1 ILE 342 HB -0.01 -0.07 0.10 -0.04 1.89 1.87 2b3bB1 ILE 342 HG12 -0.22 0.08 0.03 -0.04 1.49 1.33 2b3bB1 ILE 342 HG13 -0.54 -0.04 0.01 -0.04 1.21 0.59 2b3bB1 ILE 342 HG23 0.25 -0.01 -0.05 -0.04 0.93 1.08 2b3bB1 ILE 342 HD13 -0.18 0.03 -0.23 -0.04 0.88 0.47 2b3bB1 VAL 343 H 0.19 0.49 0.33 -0.55 8.24 8.70 2b3bB1 VAL 343 HA 0.21 0.17 0.61 -0.75 4.13 4.37 2b3bB1 VAL 343 HB 0.49 -0.02 0.10 -0.04 2.12 2.65 2b3bB1 VAL 343 HG13 0.19 0.01 -0.16 -0.04 0.97 0.98 2b3bB1 VAL 343 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.69 2b3bB1 GLY 344 H 0.33 0.18 0.11 -0.55 8.43 8.50 2b3bB1 GLY 344 HA2 0.20 0.22 0.84 -0.51 4.01 4.76 2b3bB1 GLY 344 HA3 0.16 0.04 0.24 -0.51 4.01 3.95 2b3bB1 SER 345 H 0.15 0.56 0.26 -0.55 8.46 8.88 2b3bB1 SER 345 HA 0.21 0.11 0.60 -0.75 4.49 4.66 2b3bB1 SER 345 HB2 0.16 0.10 -0.10 -0.04 3.95 4.07 2b3bB1 SER 345 HB3 0.15 0.10 0.04 -0.04 3.93 4.17 2b3bB1 LEU 346 H 0.32 0.22 0.14 -0.55 8.37 8.51 2b3bB1 LEU 346 HA -0.41 0.05 0.63 -0.75 4.35 3.87 2b3bB1 LEU 346 HB2 -0.46 0.12 0.04 -0.04 1.64 1.29 2b3bB1 LEU 346 HB3 0.32 -0.03 0.14 -0.04 1.64 2.03 2b3bB1 LEU 346 HG -0.05 -0.01 -0.37 -0.04 1.64 1.17 2b3bB1 LEU 346 HD13 -0.32 0.01 -0.12 -0.04 0.93 0.46 2b3bB1 LEU 346 HD23 -0.20 0.02 -0.07 -0.04 0.89 0.61 2b3bB1 VAL 347 H 0.08 0.12 0.03 -0.55 8.24 7.92 2b3bB1 VAL 347 HA -0.04 0.14 0.26 -0.75 4.13 3.74 2b3bB1 VAL 347 HB 0.00 -0.04 0.04 -0.04 2.12 2.08 2b3bB1 VAL 347 HG13 -0.05 0.03 -0.04 -0.04 0.97 0.87 2b3bB1 VAL 347 HG23 0.24 0.00 -0.20 -0.04 0.95 0.95 2b3bB1 HIS 348 H 0.00 -0.04 -0.57 -0.55 8.41 7.26 2b3bB1 HIS 348 HA -0.28 0.27 0.72 -0.75 4.63 4.59 2b3bB1 HIS 348 HB2 -0.00 -0.01 -0.00 -0.04 3.26 3.21 2b3bB1 HIS 348 HB3 -0.31 0.02 0.08 -0.04 3.20 2.95 2b3bB1 HIS 348 HD2 0.30 -0.02 -0.08 -0.04 6.97 7.12 2b3bB1 HIS 348 HE1 -0.31 -0.06 -0.06 -0.04 7.75 7.28 2b3bB1 GLY 349 H -0.10 0.39 -0.43 -0.55 8.43 7.74 2b3bB1 GLY 349 HA2 -0.02 0.09 0.23 -0.51 4.01 3.80 2b3bB1 GLY 349 HA3 0.06 0.05 0.00 -0.51 4.01 3.61 2b3bB1 ALA 350 H -0.03 0.18 -0.09 -0.55 8.40 7.91 2b3bB1 ALA 350 HA 0.03 0.30 0.63 -0.75 4.34 4.54 2b3bB1 ALA 350 HB3 0.06 -0.02 0.12 -0.04 1.41 1.54 2b3bB1 VAL 351 H -0.24 0.18 -0.02 -0.55 8.24 7.61 2b3bB1 VAL 351 HA -0.15 0.26 0.57 -0.75 4.13 4.06 2b3bB1 VAL 351 HB -0.69 0.06 -0.01 -0.04 2.12 1.44 2b3bB1 VAL 351 HG13 -0.02 0.00 -0.19 -0.04 0.97 0.72 2b3bB1 VAL 351 HG23 -1.35 0.02 -0.34 -0.04 0.95 -0.75 2b3bB1 ALA 352 H -0.36 0.05 -0.01 -0.55 8.40 7.54 2b3bB1 ALA 352 HA -0.17 0.34 1.00 -0.75 4.34 4.76 2b3bB1 ALA 352 HB3 -0.53 -0.00 -0.04 -0.04 1.41 0.79 2b3bB1 PRO 353 HA -0.05 0.19 0.41 -0.51 4.44 4.48 2b3bB1 PRO 353 HB2 -0.02 -0.10 0.02 -0.04 2.28 2.14 2b3bB1 PRO 353 HB3 -0.04 0.18 0.11 -0.04 2.02 2.23 2b3bB1 PRO 353 HG2 0.09 -0.16 0.05 -0.04 2.03 1.97 2b3bB1 PRO 353 HG3 0.02 0.22 0.03 -0.04 2.03 2.27 2b3bB1 PRO 353 HD2 -0.01 0.08 0.24 -0.04 3.68 3.95 2b3bB1 PRO 353 HD3 -0.02 0.26 0.15 -0.04 3.65 4.00 2b3bB1 GLU 354 H -0.07 0.29 0.10 -0.55 8.60 8.38 2b3bB1 GLU 354 HA -0.02 0.02 0.35 -0.75 4.29 3.89 2b3bB1 GLU 354 HB2 -0.07 0.04 0.13 -0.04 2.09 2.15 2b3bB1 GLU 354 HB3 -0.12 0.09 0.04 -0.04 1.99 1.95 2b3bB1 GLU 354 HG2 -0.07 0.01 -0.07 -0.04 2.34 2.16 2b3bB1 GLU 354 HG3 -0.04 -0.05 0.04 -0.04 2.34 2.25 2b3bB1 SER 355 H -0.04 0.12 -0.27 -0.55 8.46 7.72 2b3bB1 SER 355 HA -0.04 0.11 0.43 -0.75 4.49 4.23 2b3bB1 SER 355 HB2 -0.00 0.08 -0.03 -0.04 3.95 3.95 2b3bB1 SER 355 HB3 -0.04 0.07 0.05 -0.04 3.93 3.97 2b3bB1 PHE 356 H 0.16 0.21 -0.34 -0.55 8.34 7.82 2b3bB1 PHE 356 HA 0.01 0.13 0.56 -0.75 4.62 4.57 2b3bB1 PHE 356 HB2 0.05 0.04 -0.00 -0.04 3.15 3.19 2b3bB1 PHE 356 HB3 0.00 0.08 0.04 -0.04 3.06 3.14 2b3bB1 PHE 356 HD2 0.00 0.02 -0.30 -0.04 7.28 6.96 2b3bB1 PHE 356 HE2 -0.27 0.02 -0.04 -0.04 7.38 7.05 2b3bB1 PHE 356 HZ -0.44 -0.01 -0.03 -0.04 7.32 6.79 2b3bB1 MET 357 H 0.14 0.59 -0.02 -0.55 8.47 8.64 2b3bB1 MET 357 HA 0.11 -0.04 0.28 -0.75 4.52 4.11 2b3bB1 MET 357 HB2 0.00 0.02 0.09 -0.04 2.15 2.22 2b3bB1 MET 357 HB3 -0.00 -0.01 -0.05 -0.04 2.03 1.92 2b3bB1 MET 357 HG2 -0.03 0.05 -0.03 -0.04 2.63 2.57 2b3bB1 MET 357 HG3 0.00 0.05 -0.16 -0.04 2.56 2.41 2b3bB1 MET 357 HE3 -0.01 -0.01 -0.05 -0.04 2.10 2.00 2b3bB1 SER 358 H -0.02 0.64 -0.35 -0.55 8.46 8.19 2b3bB1 SER 358 HA -0.03 -0.01 0.29 -0.75 4.49 3.99 2b3bB1 SER 358 HB2 -0.05 -0.05 0.07 -0.04 3.95 3.88 2b3bB1 SER 358 HB3 -0.05 -0.00 0.07 -0.04 3.93 3.91 2b3bB1 GLN 359 H -0.11 0.42 -0.45 -0.55 8.47 7.78 2b3bB1 GLN 359 HA -0.09 0.15 0.93 -0.75 4.36 4.59 2b3bB1 GLN 359 HB2 -0.23 0.12 0.09 -0.04 2.15 2.09 2b3bB1 GLN 359 HB3 -0.16 -0.08 0.08 -0.04 2.02 1.82 2b3bB1 GLN 359 HG2 -0.08 -0.03 -0.04 -0.04 2.40 2.21 2b3bB1 GLN 359 HG3 -0.08 0.12 -0.06 -0.04 2.39 2.32 2b3bB1 GLN 359 HE21 -0.04 -0.04 -0.03 -0.04 6.97 6.82 2b3bB1 GLN 359 HE22 -0.05 0.43 0.05 -0.04 7.69 8.08 2b3bB1 PHE 360 H -0.07 0.44 -0.07 -0.55 8.34 8.09 2b3bB1 PHE 360 HA -0.32 0.04 0.49 -0.75 4.62 4.07 2b3bB1 PHE 360 HB2 -0.35 0.13 0.05 -0.04 3.15 2.94 2b3bB1 PHE 360 HB3 -0.09 0.05 0.03 -0.04 3.06 3.01 2b3bB1 PHE 360 HD2 -0.22 0.02 -0.06 -0.04 7.28 6.98 2b3bB1 PHE 360 HE2 -0.38 0.01 -0.03 -0.04 7.38 6.94 2b3bB1 PHE 360 HZ -2.64 0.04 -0.07 -0.04 7.32 4.61 2b3bB1 GLY 361 H 0.02 0.30 -0.29 -0.55 8.43 7.91 2b3bB1 GLY 361 HA2 -0.02 0.00 0.43 -0.51 4.01 3.92 2b3bB1 GLY 361 HA3 0.00 0.11 0.19 -0.51 4.01 3.80 2b3bB1 THR 362 H -0.11 0.35 -0.38 -0.55 8.28 7.59 2b3bB1 THR 362 HA -0.08 0.06 0.49 -0.75 4.39 4.10 2b3bB1 THR 362 HB -0.13 0.19 0.13 -0.04 4.32 4.47 2b3bB1 THR 362 HG23 -0.09 -0.00 -0.02 -0.04 1.22 1.07 2b3bB1 VAL 363 H -0.27 0.31 -0.10 -0.55 8.24 7.63 2b3bB1 VAL 363 HA -0.27 0.05 0.45 -0.75 4.13 3.62 2b3bB1 VAL 363 HB -0.74 0.13 0.17 -0.04 2.12 1.63 2b3bB1 VAL 363 HG13 -0.45 -0.01 -0.08 -0.04 0.97 0.39 2b3bB1 VAL 363 HG23 -0.26 0.02 -0.11 -0.04 0.95 0.55 2b3bB1 MET 364 H -0.41 0.64 -0.14 -0.55 8.47 8.02 2b3bB1 MET 364 HA -0.04 0.00 0.32 -0.75 4.52 4.05 2b3bB1 MET 364 HB2 -0.30 0.01 0.06 -0.04 2.15 1.88 2b3bB1 MET 364 HB3 -0.08 0.11 0.13 -0.04 2.03 2.14 2b3bB1 MET 364 HG2 0.10 -0.06 -0.06 -0.04 2.63 2.57 2b3bB1 MET 364 HG3 0.13 0.02 -0.15 -0.04 2.56 2.52 2b3bB1 MET 364 HE3 -0.33 0.02 -0.15 -0.04 2.10 1.60 2b3bB1 GLU 365 H -0.09 0.35 -0.42 -0.55 8.60 7.89 2b3bB1 GLU 365 HA 0.02 0.01 0.37 -0.75 4.29 3.94 2b3bB1 GLU 365 HB2 -0.02 -0.02 0.10 -0.04 2.09 2.11 2b3bB1 GLU 365 HB3 -0.05 0.11 0.18 -0.04 1.99 2.18 2b3bB1 GLU 365 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.26 2b3bB1 GLU 365 HG3 -0.04 0.02 -0.20 -0.04 2.34 2.09 2b3bB1 ILE 366 H -0.11 0.50 -0.11 -0.55 8.25 7.99 2b3bB1 ILE 366 HA -0.08 0.03 0.48 -0.75 4.18 3.86 2b3bB1 ILE 366 HB -0.18 0.15 0.19 -0.04 1.89 2.01 2b3bB1 ILE 366 HG12 -0.09 -0.03 0.04 -0.04 1.49 1.36 2b3bB1 ILE 366 HG13 -0.10 0.06 0.07 -0.04 1.21 1.20 2b3bB1 ILE 366 HG23 -0.14 -0.01 -0.20 -0.04 0.93 0.53 2b3bB1 ILE 366 HD13 -0.13 -0.01 -0.01 -0.04 0.88 0.69 2b3bB1 PHE 367 H -0.04 0.50 -0.19 -0.55 8.34 8.05 2b3bB1 PHE 367 HA -0.13 -0.09 0.43 -0.75 4.62 4.08 2b3bB1 PHE 367 HB2 -0.49 -0.04 0.04 -0.04 3.15 2.61 2b3bB1 PHE 367 HB3 0.13 0.13 0.06 -0.04 3.06 3.34 2b3bB1 PHE 367 HD2 0.13 0.03 -0.28 -0.04 7.28 7.12 2b3bB1 PHE 367 HE2 0.22 0.00 -0.32 -0.04 7.38 7.24 2b3bB1 PHE 367 HZ 0.28 0.07 -0.04 -0.04 7.32 7.59 2b3bB1 LEU 368 H 0.12 0.53 -0.10 -0.55 8.37 8.38 2b3bB1 LEU 368 HA 0.07 0.03 0.36 -0.75 4.35 4.06 2b3bB1 LEU 368 HB2 0.04 0.08 0.15 -0.04 1.64 1.87 2b3bB1 LEU 368 HB3 0.05 -0.02 0.01 -0.04 1.64 1.65 2b3bB1 LEU 368 HG 0.17 0.28 -0.01 -0.04 1.64 2.04 2b3bB1 LEU 368 HD13 0.09 -0.04 -0.04 -0.04 0.93 0.90 2b3bB1 LEU 368 HD23 0.28 -0.03 -0.05 -0.04 0.89 1.06 2b3bB1 GLN 369 H -0.05 0.45 -0.20 -0.55 8.47 8.12 2b3bB1 GLN 369 HA -0.05 0.07 0.46 -0.75 4.36 4.08 2b3bB1 GLN 369 HB2 -0.07 0.04 0.15 -0.04 2.15 2.22 2b3bB1 GLN 369 HB3 -0.06 -0.04 0.02 -0.04 2.02 1.90 2b3bB1 GLN 369 HG2 -0.03 0.09 0.05 -0.04 2.40 2.46 2b3bB1 GLN 369 HG3 -0.04 -0.06 -0.00 -0.04 2.39 2.24 2b3bB1 GLN 369 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 2b3bB1 GLN 369 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.57 2b3bB1 THR 370 H -0.17 0.35 -0.07 -0.55 8.28 7.85 2b3bB1 THR 370 HA -0.12 0.18 0.67 -0.75 4.39 4.37 2b3bB1 THR 370 HB -0.12 -0.06 0.03 -0.04 4.32 4.13 2b3bB1 THR 370 HG23 -0.09 -0.00 -0.01 -0.04 1.22 1.07 2b3bB1 ARG 371 H -0.48 0.69 0.04 -0.55 8.46 8.16 2b3bB1 ARG 371 HA -1.70 0.05 0.28 -0.75 4.34 2.21 2b3bB1 ARG 371 HB2 -0.21 0.11 0.17 -0.04 1.90 1.93 2b3bB1 ARG 371 HB3 -0.29 -0.09 0.19 -0.04 1.80 1.57 2b3bB1 ARG 371 HG2 -0.23 0.06 -0.32 -0.04 1.67 1.14 2b3bB1 ARG 371 HG3 -0.13 -0.02 -0.06 -0.04 1.67 1.41 2b3bB1 ARG 371 HD2 -0.11 -0.08 0.00 -0.04 3.22 2.99 2b3bB1 ARG 371 HD3 -0.57 0.09 0.00 -0.04 3.22 2.71 2b3bB1 ASN 372 H -0.34 0.09 -0.21 -0.55 8.53 7.53 2b3bB1 ASN 372 HA -0.00 0.25 0.58 -0.75 4.76 4.83 2b3bB1 ASN 372 HB2 -0.09 0.22 -0.11 -0.04 2.88 2.86 2b3bB1 ASN 372 HB3 -0.09 -0.07 0.08 -0.04 2.79 2.66 2b3bB1 ASN 372 HD21 -0.02 -0.00 -0.02 -0.04 7.03 6.95 2b3bB1 ASN 372 HD22 -0.04 0.11 -0.02 -0.04 7.74 7.75 2b3bB1 PRO 373 HA 0.24 0.06 0.30 -0.51 4.44 4.53 2b3bB1 PRO 373 HB2 0.21 0.03 -0.01 -0.04 2.28 2.46 2b3bB1 PRO 373 HB3 0.40 0.03 -0.02 -0.04 2.02 2.39 2b3bB1 PRO 373 HG2 0.19 0.05 0.06 -0.04 2.03 2.29 2b3bB1 PRO 373 HG3 0.36 0.13 -0.05 -0.04 2.03 2.43 2b3bB1 PRO 373 HD2 0.11 0.04 0.22 -0.04 3.68 4.01 2b3bB1 PRO 373 HD3 0.17 0.57 0.37 -0.04 3.65 4.72 2b3bB1 GLN 374 H 0.05 0.20 -0.10 -0.55 8.47 8.07 2b3bB1 GLN 374 HA 0.03 0.10 0.37 -0.75 4.36 4.10 2b3bB1 GLN 374 HB2 0.00 -0.00 0.03 -0.04 2.15 2.14 2b3bB1 GLN 374 HB3 0.01 0.04 -0.03 -0.04 2.02 2.00 2b3bB1 GLN 374 HG2 0.03 0.06 0.01 -0.04 2.40 2.45 2b3bB1 GLN 374 HG3 0.05 0.02 0.01 -0.04 2.39 2.43 2b3bB1 GLN 374 HE21 0.08 0.06 0.00 -0.04 6.97 7.06 2b3bB1 GLN 374 HE22 0.07 0.02 -0.03 -0.04 7.69 7.71 2b3bB1 ALA 375 H -0.06 0.13 -0.35 -0.55 8.40 7.58 2b3bB1 ALA 375 HA -0.08 0.08 0.33 -0.75 4.34 3.91 2b3bB1 ALA 375 HB3 -0.09 0.05 0.02 -0.04 1.41 1.34 2b3bB1 ALA 376 H -0.27 0.47 -0.16 -0.55 8.40 7.89 2b3bB1 ALA 376 HA -0.49 0.05 0.50 -0.75 4.34 3.65 2b3bB1 ALA 376 HB3 -1.42 0.01 0.02 -0.04 1.41 -0.02 2b3bB1 ALA 377 H -0.44 0.65 -0.06 -0.55 8.40 7.99 2b3bB1 ALA 377 HA 0.18 -0.01 0.44 -0.75 4.34 4.20 2b3bB1 ALA 377 HB3 0.18 0.06 0.02 -0.04 1.41 1.64 2b3bB1 ASN 378 H -0.08 0.64 -0.19 -0.55 8.53 8.35 2b3bB1 ASN 378 HA 0.01 -0.01 0.44 -0.75 4.76 4.45 2b3bB1 ASN 378 HB2 -0.06 0.10 0.14 -0.04 2.88 3.02 2b3bB1 ASN 378 HB3 -0.03 -0.03 -0.03 -0.04 2.79 2.66 2b3bB1 ASN 378 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.89 2b3bB1 ASN 378 HD22 -0.03 -0.02 -0.06 -0.04 7.74 7.59 2b3bB1 ALA 379 H -0.14 0.49 -0.20 -0.55 8.40 8.00 2b3bB1 ALA 379 HA -0.09 0.03 0.49 -0.75 4.34 4.01 2b3bB1 ALA 379 HB3 -0.19 0.03 0.13 -0.04 1.41 1.34 2b3bB1 ALA 380 H -0.12 0.58 -0.15 -0.55 8.40 8.16 2b3bB1 ALA 380 HA -0.18 0.01 0.48 -0.75 4.34 3.89 2b3bB1 ALA 380 HB3 -0.19 0.02 0.09 -0.04 1.41 1.28 2b3bB1 GLN 381 H 0.04 0.59 -0.15 -0.55 8.47 8.40 2b3bB1 GLN 381 HA 0.18 -0.02 0.49 -0.75 4.36 4.26 2b3bB1 GLN 381 HB2 0.17 -0.06 0.11 -0.04 2.15 2.33 2b3bB1 GLN 381 HB3 0.07 0.18 0.10 -0.04 2.02 2.33 2b3bB1 GLN 381 HG2 0.09 -0.01 0.00 -0.04 2.40 2.44 2b3bB1 GLN 381 HG3 0.08 0.06 -0.10 -0.04 2.39 2.38 2b3bB1 GLN 381 HE21 0.11 0.11 0.02 -0.04 6.97 7.16 2b3bB1 GLN 381 HE22 0.08 0.05 0.02 -0.04 7.69 7.80 2b3bB1 ALA 382 H -0.01 0.54 -0.17 -0.55 8.40 8.21 2b3bB1 ALA 382 HA 0.01 0.03 0.48 -0.75 4.34 4.11 2b3bB1 ALA 382 HB3 -0.03 0.05 0.10 -0.04 1.41 1.48 2b3bB1 ILE 383 H -0.05 0.40 -0.27 -0.55 8.25 7.78 2b3bB1 ILE 383 HA -0.03 0.07 0.52 -0.75 4.18 3.99 2b3bB1 ILE 383 HB -0.19 0.11 0.15 -0.04 1.89 1.92 2b3bB1 ILE 383 HG12 -0.16 0.38 0.12 -0.04 1.49 1.80 2b3bB1 ILE 383 HG13 -0.27 -0.08 -0.05 -0.04 1.21 0.76 2b3bB1 ILE 383 HG23 -0.22 -0.02 -0.08 -0.04 0.93 0.58 2b3bB1 ILE 383 HD13 -0.11 -0.02 -0.05 -0.04 0.88 0.67 2b3bB1 ALA 384 H 0.15 0.54 0.01 -0.55 8.40 8.56 2b3bB1 ALA 384 HA 0.30 -0.04 0.38 -0.75 4.34 4.23 2b3bB1 ALA 384 HB3 0.24 0.02 0.14 -0.04 1.41 1.77 2b3bB1 ASP 385 H 0.08 0.58 -0.24 -0.55 8.40 8.27 2b3bB1 ASP 385 HA 0.05 0.05 0.50 -0.75 4.63 4.48 2b3bB1 ASP 385 HB2 0.03 0.08 0.16 -0.04 2.71 2.94 2b3bB1 ASP 385 HB3 0.03 -0.02 -0.02 -0.04 2.70 2.64 2b3bB1 GLN 386 H 0.04 0.43 -0.13 -0.55 8.47 8.26 2b3bB1 GLN 386 HA 0.01 0.02 0.45 -0.75 4.36 4.09 2b3bB1 GLN 386 HB2 0.00 0.03 0.17 -0.04 2.15 2.31 2b3bB1 GLN 386 HB3 0.01 0.07 0.21 -0.04 2.02 2.27 2b3bB1 GLN 386 HG2 -0.00 0.01 -0.05 -0.04 2.40 2.32 2b3bB1 GLN 386 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.32 2b3bB1 GLN 386 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.84 2b3bB1 GLN 386 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 2b3bB1 VAL 387 H 0.08 0.45 -0.20 -0.55 8.24 8.01 2b3bB1 VAL 387 HA 0.03 0.17 0.63 -0.75 4.13 4.20 2b3bB1 VAL 387 HB 0.06 -0.08 0.02 -0.04 2.12 2.08 2b3bB1 VAL 387 HG13 0.06 0.01 -0.20 -0.04 0.97 0.79 2b3bB1 VAL 387 HG23 0.19 0.01 -0.15 -0.04 0.95 0.96 2b3bB1 GLY 388 H 0.05 0.27 -0.29 -0.55 8.43 7.92 2b3bB1 GLY 388 HA2 0.03 0.07 0.31 -0.51 4.01 3.91 2b3bB1 GLY 388 HA3 0.02 0.03 0.40 -0.51 4.01 3.96 2b3bB1 LEU 389 H 0.07 0.48 0.13 -0.55 8.37 8.50 2b3bB1 LEU 389 HA 0.04 -0.04 0.32 -0.75 4.35 3.92 2b3bB1 LEU 389 HB2 0.10 -0.02 0.20 -0.04 1.64 1.87 2b3bB1 LEU 389 HB3 0.04 0.03 0.05 -0.04 1.64 1.72 2b3bB1 LEU 389 HG 0.05 0.14 0.05 -0.04 1.64 1.84 2b3bB1 LEU 389 HD13 0.00 -0.04 0.04 -0.04 0.93 0.90 2b3bB1 LEU 389 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 2b3bB1 GLY 390 H 0.03 0.13 0.17 -0.55 8.43 8.21 2b3bB1 GLY 390 HA2 0.01 0.03 0.40 -0.51 4.01 3.94 2b3bB1 GLY 390 HA3 -0.00 0.24 0.45 -0.51 4.01 4.19 2b3bB1 ARG 391 H 0.02 0.59 -0.32 -0.55 8.46 8.20 2b3bB1 ARG 391 HA 0.02 0.10 0.52 -0.75 4.34 4.23 2b3bB1 ARG 391 HB2 0.02 -0.07 0.08 -0.04 1.90 1.89 2b3bB1 ARG 391 HB3 0.02 0.06 0.07 -0.04 1.80 1.91 2b3bB1 ARG 391 HG2 0.01 0.18 0.13 -0.04 1.67 1.96 2b3bB1 ARG 391 HG3 0.01 -0.10 0.06 -0.04 1.67 1.60 2b3bB1 ARG 391 HD2 0.01 -0.08 0.04 -0.04 3.22 3.15 2b3bB1 ARG 391 HD3 0.01 -0.02 0.08 -0.04 3.22 3.26