============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. HIS 3 0.900 4.979 -12.676 -3.759 -99.200 -91.000 TRP 6 1.040 3.095 -12.069 -12.558 -99.200 -91.000 TRP6 6 1.020 1.045 -12.395 -13.706 -99.200 -91.000 PHE 7 1.000 -3.168 -7.938 -5.353 -99.200 -91.000 PHE 10 1.000 -1.287 -15.797 -2.005 -99.200 -91.000 TRP 18 1.040 -10.374 -16.188 -2.225 -99.200 -91.000 TRP6 18 1.020 -11.521 -14.245 -1.526 -99.200 -91.000 PHE 23 1.000 -7.775 -13.066 -11.530 -99.200 -91.000 PHE 32 1.000 -3.125 6.261 -2.276 -99.200 -91.000 HIS 33 0.900 0.360 -0.788 -0.508 -99.200 -91.000 TYR 38 0.840 -12.464 4.189 8.977 -99.200 -91.000 PHE 44 1.000 -2.296 -3.847 -9.172 -99.200 -91.000 TYR 49 0.840 -8.212 -8.244 -16.276 -99.200 -91.000 PHE 67 1.000 -18.862 -3.919 -18.509 -99.200 -91.000 TYR 69 0.840 -19.655 -4.869 -8.005 -99.200 -91.000 HIS 75 0.900 -28.787 0.253 -13.863 -99.200 -91.000 PHE 79 1.000 -33.936 0.062 -15.499 -99.200 -91.000 HIS 81 0.900 -39.640 1.452 -5.739 -99.200 -91.000 HIS 104 0.900 -32.641 3.458 -12.812 -99.200 -91.000 PHE 126 1.000 -4.093 7.304 -8.286 -99.200 -91.000 PHE 134 1.000 -17.806 9.419 -5.105 -99.200 -91.000 HIS 136 0.900 -26.491 14.156 -10.447 -99.200 -91.000 PHE 142 1.000 -23.892 9.226 7.931 -99.200 -91.000 PHE 147 1.000 -23.873 -1.326 11.666 -99.200 -91.000 PHE 149 1.000 -28.291 7.757 7.031 -99.200 -91.000 HIS 153 0.900 -31.522 9.187 8.422 -99.200 -91.000 PHE 157 1.000 -32.813 6.036 2.819 -99.200 -91.000 TYR 166 0.840 -26.717 -4.363 7.157 -99.200 -91.000 TYR 167 0.840 -29.404 -8.540 5.277 -99.200 -91.000 TRP 188 1.040 -18.690 -21.135 -9.444 -99.200 -91.000 TRP6 188 1.020 -19.436 -23.244 -10.214 -99.200 -91.000 HIS 190 0.900 -18.099 -17.306 -0.472 -99.200 -91.000 HIS 196 0.900 -27.418 -18.284 8.746 -99.200 -91.000 PHE 200 1.000 -30.300 -13.256 8.026 -99.200 -91.000 PHE 205 1.000 -36.416 -7.591 3.942 -99.200 -91.000 TYR 210 0.840 -27.813 -15.743 -4.313 -99.200 -91.000 TYR 218 0.840 -17.100 -12.022 -5.876 -99.200 -91.000 TYR 225 0.840 -25.378 -9.436 -8.689 -99.200 -91.000 PHE 255 1.000 -23.223 -8.756 -17.201 -99.200 -91.000 TYR 256 0.840 -30.707 -4.469 -15.899 -99.200 -91.000 HIS 261 0.900 -34.734 -7.197 -13.673 -99.200 -91.000 PHE 265 1.000 -33.845 -12.161 -10.000 -99.200 -91.000 PHE 270 1.000 -23.903 -25.286 -8.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b2cA1 LYS 3 HA 0.24 0.01 0.15 -0.75 4.32 3.96 2b2cA1 LYS 3 HB2 0.47 -0.09 -0.04 -0.04 1.87 2.17 2b2cA1 LYS 3 HB3 0.16 0.03 0.10 -0.04 1.79 2.05 2b2cA1 LYS 3 HG2 0.23 -0.05 0.01 -0.04 1.46 1.61 2b2cA1 LYS 3 HG3 0.27 0.03 0.03 -0.04 1.46 1.74 2b2cA1 LYS 3 HD2 0.21 0.05 0.04 -0.04 1.69 1.95 2b2cA1 LYS 3 HD3 0.22 -0.01 0.07 -0.04 1.68 1.92 2b2cA1 LYS 3 HE2 0.13 -0.04 0.02 -0.04 2.99 3.06 2b2cA1 LYS 3 HE3 0.11 0.02 0.01 -0.04 2.99 3.08 2b2cA1 LEU 4 H 0.21 0.19 0.08 -0.55 8.37 8.31 2b2cA1 LEU 4 HA 0.21 0.06 0.68 -0.75 4.35 4.54 2b2cA1 LEU 4 HB2 0.11 0.02 0.12 -0.04 1.64 1.85 2b2cA1 LEU 4 HB3 0.06 0.04 -0.07 -0.04 1.64 1.63 2b2cA1 LEU 4 HG 0.03 -0.02 -0.12 -0.04 1.64 1.50 2b2cA1 LEU 4 HD13 -0.07 -0.00 -0.07 -0.04 0.93 0.74 2b2cA1 LEU 4 HD23 -0.14 -0.02 -0.17 -0.04 0.89 0.51 2b2cA1 HIS 5 H 0.22 0.31 0.13 -0.55 8.41 8.53 2b2cA1 HIS 5 HA 0.06 0.23 0.83 -0.75 4.63 5.00 2b2cA1 HIS 5 HB2 0.09 0.18 0.17 -0.04 3.26 3.66 2b2cA1 HIS 5 HB3 0.08 -0.32 0.26 -0.04 3.20 3.18 2b2cA1 HIS 5 HD2 0.04 -0.04 0.00 -0.04 6.97 6.93 2b2cA1 HIS 5 HE1 0.09 0.01 -0.08 -0.04 7.75 7.73 2b2cA1 LYS 6 H 0.31 0.20 0.11 -0.55 8.42 8.48 2b2cA1 LYS 6 HA 0.11 0.16 0.42 -0.75 4.32 4.26 2b2cA1 LYS 6 HB2 0.25 -0.00 0.19 -0.04 1.87 2.26 2b2cA1 LYS 6 HB3 0.16 0.05 0.17 -0.04 1.79 2.13 2b2cA1 LYS 6 HG2 0.09 0.05 0.02 -0.04 1.46 1.57 2b2cA1 LYS 6 HG3 0.16 -0.07 0.02 -0.04 1.46 1.53 2b2cA1 LYS 6 HD2 0.09 -0.01 0.04 -0.04 1.69 1.77 2b2cA1 LYS 6 HD3 0.07 0.02 0.03 -0.04 1.68 1.76 2b2cA1 LYS 6 HE2 0.07 0.01 -0.00 -0.04 2.99 3.03 2b2cA1 LYS 6 HE3 0.16 0.00 0.00 -0.04 2.99 3.12 2b2cA1 GLY 7 H 0.06 0.48 -0.02 -0.55 8.43 8.40 2b2cA1 GLY 7 HA2 -0.08 0.06 0.28 -0.51 4.01 3.76 2b2cA1 GLY 7 HA3 -0.09 0.15 0.64 -0.51 4.01 4.20 2b2cA1 TRP 8 H 0.20 0.02 -0.41 -0.55 7.97 7.23 2b2cA1 TRP 8 HA -0.06 0.19 0.92 -0.75 4.62 4.92 2b2cA1 TRP 8 HB2 -0.04 -0.13 -0.09 -0.04 3.23 2.94 2b2cA1 TRP 8 HB3 -0.11 0.06 -0.23 -0.04 3.23 2.91 2b2cA1 TRP 8 HD1 -0.02 0.20 -0.17 -0.04 7.22 7.20 2b2cA1 TRP 8 HE1 -0.02 0.02 -0.05 -0.04 10.20 10.11 2b2cA1 TRP 8 HE3 -0.14 0.06 -0.46 -0.04 7.59 7.00 2b2cA1 TRP 8 HZ2 -0.02 0.02 -0.03 -0.04 7.44 7.36 2b2cA1 TRP 8 HZ3 -0.17 0.15 -0.31 -0.04 7.13 6.77 2b2cA1 TRP 8 HH2 -0.05 0.01 -0.03 -0.04 7.19 7.08 2b2cA1 PHE 9 H 0.12 0.71 0.27 -0.55 8.34 8.89 2b2cA1 PHE 9 HA -0.00 0.23 0.93 -0.75 4.62 5.02 2b2cA1 PHE 9 HB2 -0.40 -0.03 -0.06 -0.04 3.15 2.62 2b2cA1 PHE 9 HB3 -0.07 -0.02 0.07 -0.04 3.06 3.00 2b2cA1 PHE 9 HD2 0.11 -0.05 -0.22 -0.04 7.28 7.08 2b2cA1 PHE 9 HE2 0.13 -0.02 -0.17 -0.04 7.38 7.29 2b2cA1 PHE 9 HZ 0.14 0.12 -0.25 -0.04 7.32 7.29 2b2cA1 THR 10 H -0.68 0.39 0.10 -0.55 8.28 7.55 2b2cA1 THR 10 HA -0.50 0.20 0.99 -0.75 4.39 4.32 2b2cA1 THR 10 HB -0.60 0.07 0.07 -0.04 4.32 3.83 2b2cA1 THR 10 HG23 -1.21 -0.01 -0.32 -0.04 1.22 -0.37 2b2cA1 GLU 11 H -0.33 0.63 0.25 -0.55 8.60 8.61 2b2cA1 GLU 11 HA -0.06 0.23 0.69 -0.75 4.29 4.40 2b2cA1 GLU 11 HB2 0.18 -0.06 0.16 -0.04 2.09 2.33 2b2cA1 GLU 11 HB3 0.10 -0.13 0.32 -0.04 1.99 2.23 2b2cA1 GLU 11 HG2 0.45 0.12 0.03 -0.04 2.34 2.91 2b2cA1 GLU 11 HG3 0.34 0.11 0.22 -0.04 2.34 2.97 2b2cA1 PHE 12 H 0.03 0.35 0.14 -0.55 8.34 8.32 2b2cA1 PHE 12 HA 0.11 0.05 0.60 -0.75 4.62 4.63 2b2cA1 PHE 12 HB2 -0.01 0.01 0.04 -0.04 3.15 3.15 2b2cA1 PHE 12 HB3 -0.03 0.15 -0.03 -0.04 3.06 3.10 2b2cA1 PHE 12 HD2 -0.04 0.05 0.04 -0.04 7.28 7.29 2b2cA1 PHE 12 HE2 -0.12 -0.01 -0.04 -0.04 7.38 7.18 2b2cA1 PHE 12 HZ -0.16 -0.03 -0.06 -0.04 7.32 7.02 2b2cA1 SER 13 H 0.15 0.16 0.19 -0.55 8.46 8.41 2b2cA1 SER 13 HA -1.14 0.12 0.61 -0.75 4.49 3.33 2b2cA1 SER 13 HB2 -0.48 0.30 -0.02 -0.04 3.95 3.71 2b2cA1 SER 13 HB3 -0.23 0.01 -0.01 -0.04 3.93 3.67 2b2cA1 PRO 14 HA -0.10 0.10 0.31 -0.51 4.44 4.25 2b2cA1 PRO 14 HB2 -0.19 -0.04 0.00 -0.04 2.28 2.01 2b2cA1 PRO 14 HB3 -0.11 0.03 0.07 -0.04 2.02 1.97 2b2cA1 PRO 14 HG2 -0.30 0.04 0.05 -0.04 2.03 1.78 2b2cA1 PRO 14 HG3 -0.18 0.10 0.08 -0.04 2.03 1.99 2b2cA1 PRO 14 HD2 -0.90 -0.05 0.17 -0.04 3.68 2.85 2b2cA1 PRO 14 HD3 -0.77 0.26 0.22 -0.04 3.65 3.32 2b2cA1 ASP 15 H -0.19 0.01 -0.66 -0.55 8.40 7.01 2b2cA1 ASP 15 HA -0.08 0.01 0.65 -0.75 4.63 4.45 2b2cA1 ASP 15 HB2 -0.09 0.00 0.28 -0.04 2.71 2.87 2b2cA1 ASP 15 HB3 -0.07 0.01 0.25 -0.04 2.70 2.85 2b2cA1 ASP 16 H -0.08 0.16 0.10 -0.55 8.40 8.04 2b2cA1 ASP 16 HA -0.16 0.10 0.66 -0.75 4.63 4.48 2b2cA1 ASP 16 HB2 -0.09 0.20 -0.40 -0.04 2.71 2.38 2b2cA1 ASP 16 HB3 -0.07 0.02 0.11 -0.04 2.70 2.72 2b2cA1 LEU 17 H -0.08 0.26 -0.05 -0.55 8.37 7.94 2b2cA1 LEU 17 HA -0.06 0.26 0.67 -0.75 4.35 4.46 2b2cA1 LEU 17 HB2 -0.05 -0.02 0.03 -0.04 1.64 1.56 2b2cA1 LEU 17 HB3 -0.04 0.02 0.07 -0.04 1.64 1.65 2b2cA1 LEU 17 HG -0.04 0.21 -0.13 -0.04 1.64 1.63 2b2cA1 LEU 17 HD13 -0.05 -0.09 -0.10 -0.04 0.93 0.65 2b2cA1 LEU 17 HD23 -0.03 -0.00 0.00 -0.04 0.89 0.82 2b2cA1 GLY 41 HA2 -0.25 -0.05 0.19 -0.51 4.01 3.39 2b2cA1 GLY 41 HA3 -0.08 -0.04 0.18 -0.51 4.01 3.56 2b2cA1 ALA 42 H 0.02 0.20 0.14 -0.55 8.40 8.21 2b2cA1 ALA 42 HA -0.29 0.16 0.71 -0.75 4.34 4.18 2b2cA1 ALA 42 HB3 -0.23 -0.04 0.09 -0.04 1.41 1.20 2b2cA1 TRP 43 H -0.71 0.07 0.04 -0.55 7.97 6.83 2b2cA1 TRP 43 HA 0.05 0.25 0.74 -0.75 4.62 4.90 2b2cA1 TRP 43 HB2 -0.01 0.00 0.07 -0.04 3.23 3.24 2b2cA1 TRP 43 HB3 0.01 0.03 -0.05 -0.04 3.23 3.19 2b2cA1 TRP 43 HD1 0.00 0.05 0.03 -0.04 7.22 7.26 2b2cA1 TRP 43 HE1 0.01 0.22 -0.30 -0.04 10.20 10.09 2b2cA1 TRP 43 HE3 0.09 0.06 -0.21 -0.04 7.59 7.48 2b2cA1 TRP 43 HZ2 0.03 0.10 -0.07 -0.04 7.44 7.45 2b2cA1 TRP 43 HZ3 -0.01 0.06 0.04 -0.04 7.13 7.18 2b2cA1 TRP 43 HH2 0.01 -0.01 0.02 -0.04 7.19 7.17 2b2cA1 PRO 44 HA -0.02 0.00 0.46 -0.51 4.44 4.37 2b2cA1 PRO 44 HB2 0.00 0.06 0.02 -0.04 2.28 2.32 2b2cA1 PRO 44 HB3 -0.04 -0.01 0.17 -0.04 2.02 2.10 2b2cA1 PRO 44 HG2 0.04 0.07 0.10 -0.04 2.03 2.19 2b2cA1 PRO 44 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2b2cA1 PRO 44 HD2 0.10 0.23 0.00 -0.04 3.68 3.97 2b2cA1 PRO 44 HD3 -0.00 -0.00 -0.10 -0.04 3.65 3.50 2b2cA1 GLY 45 H 0.05 0.12 0.28 -0.55 8.43 8.34 2b2cA1 GLY 45 HA2 0.04 -0.01 0.34 -0.51 4.01 3.86 2b2cA1 GLY 45 HA3 0.04 0.14 0.53 -0.51 4.01 4.21 2b2cA1 GLN 46 H 0.15 0.28 0.20 -0.55 8.47 8.55 2b2cA1 GLN 46 HA 0.05 0.10 0.70 -0.75 4.36 4.45 2b2cA1 GLN 46 HB2 0.02 -0.05 0.06 -0.04 2.15 2.14 2b2cA1 GLN 46 HB3 0.05 0.10 -0.33 -0.04 2.02 1.79 2b2cA1 GLN 46 HG2 0.26 0.20 -0.22 -0.04 2.40 2.60 2b2cA1 GLN 46 HG3 0.23 -0.03 -0.33 -0.04 2.39 2.22 2b2cA1 GLN 46 HE21 -0.13 -0.04 -0.12 -0.04 6.97 6.63 2b2cA1 GLN 46 HE22 -0.16 -0.05 -0.11 -0.04 7.69 7.33 2b2cA1 ALA 47 H 0.00 0.32 0.21 -0.55 8.40 8.39 2b2cA1 ALA 47 HA 0.10 0.19 0.35 -0.75 4.34 4.22 2b2cA1 ALA 47 HB3 -0.21 0.01 -0.11 -0.04 1.41 1.06 2b2cA1 PHE 48 H 0.00 0.36 0.20 -0.55 8.34 8.35 2b2cA1 PHE 48 HA -0.13 0.16 0.85 -0.75 4.62 4.74 2b2cA1 PHE 48 HB2 -0.17 -0.00 -0.04 -0.04 3.15 2.90 2b2cA1 PHE 48 HB3 -0.15 0.01 0.08 -0.04 3.06 2.96 2b2cA1 PHE 48 HD2 -0.08 -0.01 -0.07 -0.04 7.28 7.08 2b2cA1 PHE 48 HE2 -0.12 -0.04 -0.07 -0.04 7.38 7.11 2b2cA1 PHE 48 HZ -0.26 -0.06 -0.08 -0.04 7.32 6.88 2b2cA1 SER 49 H -0.84 0.22 0.18 -0.55 8.46 7.48 2b2cA1 SER 49 HA -0.27 0.30 1.24 -0.75 4.49 5.01 2b2cA1 SER 49 HB2 -0.31 -0.04 -0.04 -0.04 3.95 3.53 2b2cA1 SER 49 HB3 0.03 0.06 -0.14 -0.04 3.93 3.84 2b2cA1 LEU 50 H 0.12 0.57 0.31 -0.55 8.37 8.82 2b2cA1 LEU 50 HA -0.01 0.14 0.93 -0.75 4.35 4.66 2b2cA1 LEU 50 HB2 0.33 0.01 0.06 -0.04 1.64 1.99 2b2cA1 LEU 50 HB3 0.16 -0.01 -0.03 -0.04 1.64 1.72 2b2cA1 LEU 50 HG -0.10 0.02 -0.27 -0.04 1.64 1.25 2b2cA1 LEU 50 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 2b2cA1 LEU 50 HD23 -0.40 0.02 0.03 -0.04 0.89 0.50 2b2cA1 GLN 51 H -0.31 0.11 0.18 -0.55 8.47 7.91 2b2cA1 GLN 51 HA -1.25 0.22 0.79 -0.75 4.36 3.37 2b2cA1 GLN 51 HB2 -1.49 0.02 0.12 -0.04 2.15 0.76 2b2cA1 GLN 51 HB3 -0.49 -0.17 0.15 -0.04 2.02 1.47 2b2cA1 GLN 51 HG2 -0.63 0.12 -0.03 -0.04 2.40 1.82 2b2cA1 GLN 51 HG3 -1.73 0.08 0.06 -0.04 2.39 0.76 2b2cA1 GLN 51 HE21 0.03 -0.01 -0.00 -0.04 6.97 6.95 2b2cA1 GLN 51 HE22 -0.13 0.04 -0.01 -0.04 7.69 7.55 2b2cA1 VAL 52 H -0.46 0.92 0.35 -0.55 8.24 8.50 2b2cA1 VAL 52 HA -0.04 0.04 0.63 -0.75 4.13 4.00 2b2cA1 VAL 52 HB -0.25 0.00 -0.14 -0.04 2.12 1.70 2b2cA1 VAL 52 HG13 -0.22 0.01 -0.34 -0.04 0.97 0.38 2b2cA1 VAL 52 HG23 -0.70 -0.00 -0.23 -0.04 0.95 -0.02 2b2cA1 LYS 53 H 0.03 0.48 0.29 -0.55 8.42 8.67 2b2cA1 LYS 53 HA -0.05 0.12 0.75 -0.75 4.32 4.39 2b2cA1 LYS 53 HB2 0.00 -0.05 -0.18 -0.04 1.87 1.60 2b2cA1 LYS 53 HB3 0.03 0.02 0.00 -0.04 1.79 1.79 2b2cA1 LYS 53 HG2 0.00 0.01 -0.10 -0.04 1.46 1.33 2b2cA1 LYS 53 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.40 2b2cA1 LYS 53 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 2b2cA1 LYS 53 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2b2cA1 LYS 53 HE2 0.01 0.03 -0.12 -0.04 2.99 2.87 2b2cA1 LYS 53 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 2b2cA1 LYS 54 H 0.04 0.38 0.19 -0.55 8.42 8.48 2b2cA1 LYS 54 HA -0.01 0.06 0.46 -0.75 4.32 4.08 2b2cA1 LYS 54 HB2 0.02 0.12 0.05 -0.04 1.87 2.02 2b2cA1 LYS 54 HB3 0.01 0.12 0.04 -0.04 1.79 1.93 2b2cA1 LYS 54 HG2 0.03 -0.05 -0.22 -0.04 1.46 1.17 2b2cA1 LYS 54 HG3 0.05 -0.10 -0.02 -0.04 1.46 1.35 2b2cA1 LYS 54 HD2 0.05 0.08 -0.05 -0.04 1.69 1.73 2b2cA1 LYS 54 HD3 0.03 0.02 -0.04 -0.04 1.68 1.64 2b2cA1 LYS 54 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.94 2b2cA1 LYS 54 HE3 0.05 -0.06 -0.04 -0.04 2.99 2.90 2b2cA1 VAL 55 H 0.01 0.13 0.13 -0.55 8.24 7.96 2b2cA1 VAL 55 HA 0.09 0.04 0.71 -0.75 4.13 4.22 2b2cA1 VAL 55 HB 0.03 0.02 0.08 -0.04 2.12 2.21 2b2cA1 VAL 55 HG13 0.07 -0.02 0.02 -0.04 0.97 1.00 2b2cA1 VAL 55 HG23 -0.00 0.00 0.02 -0.04 0.95 0.93 2b2cA1 LEU 56 H 0.00 0.54 0.49 -0.55 8.37 8.86 2b2cA1 LEU 56 HA 0.03 0.22 0.94 -0.75 4.35 4.79 2b2cA1 LEU 56 HB2 -0.18 -0.05 -0.08 -0.04 1.64 1.28 2b2cA1 LEU 56 HB3 -0.52 0.00 0.00 -0.04 1.64 1.08 2b2cA1 LEU 56 HG 0.06 -0.03 -0.06 -0.04 1.64 1.57 2b2cA1 LEU 56 HD13 0.27 0.01 0.04 -0.04 0.93 1.21 2b2cA1 LEU 56 HD23 0.06 0.00 -0.20 -0.04 0.89 0.71 2b2cA1 PHE 57 H 0.03 0.23 0.27 -0.55 8.34 8.32 2b2cA1 PHE 57 HA -0.02 0.08 0.54 -0.75 4.62 4.47 2b2cA1 PHE 57 HB2 -0.46 0.23 -0.24 -0.04 3.15 2.64 2b2cA1 PHE 57 HB3 -0.30 -0.16 -0.04 -0.04 3.06 2.51 2b2cA1 PHE 57 HD2 0.09 0.09 -0.09 -0.04 7.28 7.33 2b2cA1 PHE 57 HE2 0.08 0.01 0.01 -0.04 7.38 7.44 2b2cA1 PHE 57 HZ 0.06 -0.02 -0.03 -0.04 7.32 7.29 2b2cA1 HIS 58 H -0.57 0.17 0.01 -0.55 8.41 7.48 2b2cA1 HIS 58 HA 0.10 0.25 0.55 -0.75 4.63 4.77 2b2cA1 HIS 58 HB2 -0.00 0.12 0.10 -0.04 3.26 3.44 2b2cA1 HIS 58 HB3 -0.06 -0.02 0.15 -0.04 3.20 3.23 2b2cA1 HIS 58 HD2 0.05 0.11 -0.26 -0.04 6.97 6.82 2b2cA1 HIS 58 HE1 0.07 0.06 -0.03 -0.04 7.75 7.80 2b2cA1 GLU 59 H 0.20 0.36 0.29 -0.55 8.60 8.91 2b2cA1 GLU 59 HA -0.05 0.24 0.94 -0.75 4.29 4.67 2b2cA1 GLU 59 HB2 -0.14 -0.06 0.06 -0.04 2.09 1.91 2b2cA1 GLU 59 HB3 0.07 0.03 -0.08 -0.04 1.99 1.97 2b2cA1 GLU 59 HG2 -0.06 0.03 0.04 -0.04 2.34 2.30 2b2cA1 GLU 59 HG3 -0.12 0.06 0.15 -0.04 2.34 2.40 2b2cA1 LYS 60 H 0.02 0.24 0.17 -0.55 8.42 8.29 2b2cA1 LYS 60 HA 0.10 0.09 0.94 -0.75 4.32 4.70 2b2cA1 LYS 60 HB2 0.04 -0.01 0.04 -0.04 1.87 1.90 2b2cA1 LYS 60 HB3 0.01 0.01 0.15 -0.04 1.79 1.92 2b2cA1 LYS 60 HG2 0.03 0.34 -0.14 -0.04 1.46 1.65 2b2cA1 LYS 60 HG3 0.06 -0.11 -0.12 -0.04 1.46 1.25 2b2cA1 LYS 60 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 2b2cA1 LYS 60 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2b2cA1 LYS 60 HE2 -0.00 0.02 -0.09 -0.04 2.99 2.87 2b2cA1 LYS 60 HE3 0.02 -0.00 -0.13 -0.04 2.99 2.83 2b2cA1 SER 61 H 0.10 0.32 0.15 -0.55 8.46 8.48 2b2cA1 SER 61 HA 0.03 0.20 0.74 -0.75 4.49 4.71 2b2cA1 SER 61 HB2 0.07 -0.05 0.21 -0.04 3.95 4.14 2b2cA1 SER 61 HB3 0.11 0.05 0.12 -0.04 3.93 4.17 2b2cA1 LYS 62 H -0.14 0.13 0.12 -0.55 8.42 7.97 2b2cA1 LYS 62 HA -0.14 0.23 0.52 -0.75 4.32 4.17 2b2cA1 LYS 62 HB2 -0.35 0.06 0.20 -0.04 1.87 1.74 2b2cA1 LYS 62 HB3 -0.18 0.04 0.10 -0.04 1.79 1.70 2b2cA1 LYS 62 HG2 -0.27 -0.10 0.12 -0.04 1.46 1.17 2b2cA1 LYS 62 HG3 -1.04 0.01 -0.02 -0.04 1.46 0.37 2b2cA1 LYS 62 HD2 -0.23 0.04 0.04 -0.04 1.69 1.50 2b2cA1 LYS 62 HD3 -0.14 0.02 0.05 -0.04 1.68 1.57 2b2cA1 LYS 62 HE2 -0.06 0.01 0.04 -0.04 2.99 2.94 2b2cA1 LYS 62 HE3 -0.04 0.04 0.04 -0.04 2.99 2.98 2b2cA1 TYR 63 H 0.01 -0.18 -0.69 -0.55 8.29 6.87 2b2cA1 TYR 63 HA 0.02 0.30 0.94 -0.75 4.56 5.06 2b2cA1 TYR 63 HB2 0.02 -0.13 0.01 -0.04 3.06 2.92 2b2cA1 TYR 63 HB3 0.02 0.05 -0.02 -0.04 2.98 2.98 2b2cA1 TYR 63 HD2 0.01 -0.04 -0.04 -0.04 7.15 7.04 2b2cA1 TYR 63 HE2 -0.01 0.06 -0.04 -0.04 6.85 6.82 2b2cA1 GLN 64 H 0.15 -0.02 0.08 -0.55 8.47 8.13 2b2cA1 GLN 64 HA 0.10 0.24 0.84 -0.75 4.36 4.78 2b2cA1 GLN 64 HB2 0.09 0.04 0.02 -0.04 2.15 2.27 2b2cA1 GLN 64 HB3 0.10 0.12 -0.23 -0.04 2.02 1.97 2b2cA1 GLN 64 HG2 0.12 -0.18 -0.02 -0.04 2.40 2.29 2b2cA1 GLN 64 HG3 0.08 0.06 -0.25 -0.04 2.39 2.24 2b2cA1 GLN 64 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2b2cA1 GLN 64 HE22 0.06 -0.11 -0.02 -0.04 7.69 7.57 2b2cA1 ASP 65 H 0.10 0.20 0.19 -0.55 8.40 8.34 2b2cA1 ASP 65 HA 0.14 0.14 0.73 -0.75 4.63 4.89 2b2cA1 ASP 65 HB2 0.12 0.08 0.15 -0.04 2.71 3.02 2b2cA1 ASP 65 HB3 0.13 -0.14 0.22 -0.04 2.70 2.86 2b2cA1 VAL 66 H 0.19 0.72 0.43 -0.55 8.24 9.02 2b2cA1 VAL 66 HA 0.06 0.20 1.07 -0.75 4.13 4.70 2b2cA1 VAL 66 HB 0.07 -0.04 -0.05 -0.04 2.12 2.06 2b2cA1 VAL 66 HG13 0.18 0.07 0.07 -0.04 0.97 1.25 2b2cA1 VAL 66 HG23 0.04 -0.02 -0.21 -0.04 0.95 0.72 2b2cA1 LEU 67 H -0.04 0.64 0.31 -0.55 8.37 8.74 2b2cA1 LEU 67 HA -0.04 0.18 0.87 -0.75 4.35 4.60 2b2cA1 LEU 67 HB2 -0.49 -0.04 -0.15 -0.04 1.64 0.92 2b2cA1 LEU 67 HB3 -0.20 -0.03 0.12 -0.04 1.64 1.49 2b2cA1 LEU 67 HG -0.73 0.04 0.03 -0.04 1.64 0.93 2b2cA1 LEU 67 HD13 -0.21 -0.02 -0.11 -0.04 0.93 0.56 2b2cA1 LEU 67 HD23 0.05 0.03 -0.20 -0.04 0.89 0.73 2b2cA1 VAL 68 H -0.00 0.37 0.21 -0.55 8.24 8.27 2b2cA1 VAL 68 HA -0.23 0.35 0.88 -0.75 4.13 4.38 2b2cA1 VAL 68 HB -0.22 0.00 0.01 -0.04 2.12 1.87 2b2cA1 VAL 68 HG13 -0.39 -0.02 -0.17 -0.04 0.97 0.35 2b2cA1 VAL 68 HG23 -0.33 -0.01 -0.23 -0.04 0.95 0.35 2b2cA1 PHE 69 H -0.51 0.52 0.30 -0.55 8.34 8.10 2b2cA1 PHE 69 HA -0.11 0.06 0.72 -0.75 4.62 4.54 2b2cA1 PHE 69 HB2 -0.07 0.19 -0.05 -0.04 3.15 3.19 2b2cA1 PHE 69 HB3 -0.10 -0.03 -0.01 -0.04 3.06 2.88 2b2cA1 PHE 69 HD2 -0.16 0.05 -0.46 -0.04 7.28 6.67 2b2cA1 PHE 69 HE2 -0.44 -0.01 -0.22 -0.04 7.38 6.66 2b2cA1 PHE 69 HZ -0.05 -0.01 -0.14 -0.04 7.32 7.08 2b2cA1 GLU 70 H 0.09 0.37 0.18 -0.55 8.60 8.70 2b2cA1 GLU 70 HA 0.01 0.06 0.66 -0.75 4.29 4.27 2b2cA1 GLU 70 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 2b2cA1 GLU 70 HB3 0.07 0.03 0.17 -0.04 1.99 2.21 2b2cA1 GLU 70 HG2 0.05 -0.05 -0.27 -0.04 2.34 2.03 2b2cA1 GLU 70 HG3 0.04 -0.01 -0.06 -0.04 2.34 2.27 2b2cA1 SER 71 H 0.05 0.63 0.13 -0.55 8.46 8.73 2b2cA1 SER 71 HA 0.19 0.08 0.96 -0.75 4.49 4.97 2b2cA1 SER 71 HB2 0.18 0.10 0.14 -0.04 3.95 4.32 2b2cA1 SER 71 HB3 0.18 0.05 -0.00 -0.04 3.93 4.12 2b2cA1 THR 72 H -0.03 0.68 0.19 -0.55 8.28 8.57 2b2cA1 THR 72 HA -0.01 0.10 0.34 -0.75 4.39 4.07 2b2cA1 THR 72 HB -0.06 -0.07 0.09 -0.04 4.32 4.24 2b2cA1 THR 72 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.13 2b2cA1 THR 73 H 0.11 -0.02 -0.03 -0.55 8.28 7.79 2b2cA1 THR 73 HA 0.03 0.32 0.97 -0.75 4.39 4.96 2b2cA1 THR 73 HB 0.03 0.04 0.10 -0.04 4.32 4.45 2b2cA1 THR 73 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 2b2cA1 TYR 74 H 0.22 0.03 -0.04 -0.55 8.29 7.95 2b2cA1 TYR 74 HA 0.04 0.24 0.87 -0.75 4.56 4.96 2b2cA1 TYR 74 HB2 0.06 -0.01 0.04 -0.04 3.06 3.11 2b2cA1 TYR 74 HB3 0.03 -0.06 0.09 -0.04 2.98 3.00 2b2cA1 TYR 74 HD2 0.07 -0.14 -0.10 -0.04 7.15 6.94 2b2cA1 TYR 74 HE2 0.11 -0.01 -0.06 -0.04 6.85 6.84 2b2cA1 GLY 75 H 0.07 0.15 -0.17 -0.55 8.43 7.93 2b2cA1 GLY 75 HA2 0.03 0.14 0.29 -0.51 4.01 3.97 2b2cA1 GLY 75 HA3 0.03 0.08 0.52 -0.51 4.01 4.13 2b2cA1 ASN 76 H 0.01 0.18 0.22 -0.55 8.53 8.40 2b2cA1 ASN 76 HA -0.09 0.16 0.74 -0.75 4.76 4.81 2b2cA1 ASN 76 HB2 0.01 0.05 0.17 -0.04 2.88 3.07 2b2cA1 ASN 76 HB3 -0.04 0.00 -0.07 -0.04 2.79 2.64 2b2cA1 ASN 76 HD21 0.14 -0.04 0.05 -0.04 7.03 7.14 2b2cA1 ASN 76 HD22 0.12 0.59 0.19 -0.04 7.74 8.60 2b2cA1 VAL 77 H -0.45 0.67 0.39 -0.55 8.24 8.30 2b2cA1 VAL 77 HA -0.17 0.26 1.12 -0.75 4.13 4.59 2b2cA1 VAL 77 HB -0.20 0.07 0.11 -0.04 2.12 2.06 2b2cA1 VAL 77 HG13 -0.19 0.02 -0.19 -0.04 0.97 0.57 2b2cA1 VAL 77 HG23 -1.03 -0.02 -0.20 -0.04 0.95 -0.34 2b2cA1 LEU 78 H -0.13 0.51 0.28 -0.55 8.37 8.48 2b2cA1 LEU 78 HA -0.18 0.22 0.91 -0.75 4.35 4.55 2b2cA1 LEU 78 HB2 -0.08 0.06 -0.04 -0.04 1.64 1.54 2b2cA1 LEU 78 HB3 -0.05 -0.08 0.18 -0.04 1.64 1.65 2b2cA1 LEU 78 HG -0.03 -0.06 -0.27 -0.04 1.64 1.23 2b2cA1 LEU 78 HD13 -0.07 0.04 -0.13 -0.04 0.93 0.73 2b2cA1 LEU 78 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.73 2b2cA1 VAL 79 H -0.16 0.86 0.37 -0.55 8.24 8.76 2b2cA1 VAL 79 HA -0.02 0.22 0.93 -0.75 4.13 4.51 2b2cA1 VAL 79 HB -0.10 -0.01 -0.30 -0.04 2.12 1.68 2b2cA1 VAL 79 HG13 -0.44 0.01 -0.16 -0.04 0.97 0.34 2b2cA1 VAL 79 HG23 0.05 -0.00 -0.43 -0.04 0.95 0.52 2b2cA1 LEU 80 H 0.06 0.81 0.20 -0.55 8.37 8.89 2b2cA1 LEU 80 HA 0.05 0.28 1.12 -0.75 4.35 5.05 2b2cA1 LEU 80 HB2 0.06 0.07 0.12 -0.04 1.64 1.85 2b2cA1 LEU 80 HB3 0.06 -0.01 -0.01 -0.04 1.64 1.64 2b2cA1 LEU 80 HG 0.02 -0.03 -0.23 -0.04 1.64 1.36 2b2cA1 LEU 80 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 2b2cA1 LEU 80 HD23 0.02 0.02 -0.08 -0.04 0.89 0.80 2b2cA1 ASP 81 H 0.09 0.77 0.30 -0.55 8.40 9.01 2b2cA1 ASP 81 HA 0.11 -0.01 0.39 -0.75 4.63 4.37 2b2cA1 ASP 81 HB2 0.09 0.09 -0.14 -0.04 2.71 2.70 2b2cA1 ASP 81 HB3 0.09 0.08 0.29 -0.04 2.70 3.12 2b2cA1 GLY 82 H 0.15 0.04 -0.43 -0.55 8.43 7.64 2b2cA1 GLY 82 HA2 0.38 -0.03 0.16 -0.51 4.01 4.01 2b2cA1 GLY 82 HA3 0.25 0.19 0.46 -0.51 4.01 4.40 2b2cA1 ILE 83 H 0.18 0.38 -0.51 -0.55 8.25 7.75 2b2cA1 ILE 83 HA 0.32 0.18 0.91 -0.75 4.18 4.84 2b2cA1 ILE 83 HB 0.17 0.01 0.11 -0.04 1.89 2.14 2b2cA1 ILE 83 HG12 0.19 0.10 -0.17 -0.04 1.49 1.58 2b2cA1 ILE 83 HG13 0.23 -0.04 -0.01 -0.04 1.21 1.34 2b2cA1 ILE 83 HG23 0.23 0.05 -0.06 -0.04 0.93 1.11 2b2cA1 ILE 83 HD13 0.45 0.03 -0.09 -0.04 0.88 1.23 2b2cA1 VAL 84 H 0.23 0.18 0.10 -0.55 8.24 8.20 2b2cA1 VAL 84 HA 0.06 0.03 0.52 -0.75 4.13 3.98 2b2cA1 VAL 84 HB 0.10 0.10 0.09 -0.04 2.12 2.37 2b2cA1 VAL 84 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 2b2cA1 VAL 84 HG23 0.29 0.00 -0.04 -0.04 0.95 1.17 2b2cA1 GLN 85 H 0.01 0.72 0.49 -0.55 8.47 9.15 2b2cA1 GLN 85 HA 0.06 0.18 0.94 -0.75 4.36 4.78 2b2cA1 GLN 85 HB2 0.02 0.06 0.06 -0.04 2.15 2.25 2b2cA1 GLN 85 HB3 0.05 -0.10 -0.06 -0.04 2.02 1.87 2b2cA1 GLN 85 HG2 0.06 0.17 -0.15 -0.04 2.40 2.44 2b2cA1 GLN 85 HG3 0.04 -0.08 -0.05 -0.04 2.39 2.26 2b2cA1 GLN 85 HE21 0.04 -0.09 -0.02 -0.04 6.97 6.87 2b2cA1 GLN 85 HE22 0.06 0.13 -0.03 -0.04 7.69 7.81 2b2cA1 ALA 86 H -0.00 0.31 0.36 -0.55 8.40 8.53 2b2cA1 ALA 86 HA 0.07 0.16 0.67 -0.75 4.34 4.48 2b2cA1 ALA 86 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 2b2cA1 THR 87 H 0.04 0.45 0.22 -0.55 8.28 8.44 2b2cA1 THR 87 HA 0.00 0.27 0.92 -0.75 4.39 4.83 2b2cA1 THR 87 HB 0.11 -0.02 0.03 -0.04 4.32 4.40 2b2cA1 THR 87 HG23 0.31 -0.03 0.00 -0.04 1.22 1.46 2b2cA1 GLU 88 H 0.04 0.44 0.22 -0.55 8.60 8.75 2b2cA1 GLU 88 HA 0.04 0.11 0.49 -0.75 4.29 4.18 2b2cA1 GLU 88 HB2 0.03 -0.05 0.24 -0.04 2.09 2.27 2b2cA1 GLU 88 HB3 0.04 0.03 0.06 -0.04 1.99 2.07 2b2cA1 GLU 88 HG2 0.03 0.05 0.05 -0.04 2.34 2.42 2b2cA1 GLU 88 HG3 0.01 0.20 0.22 -0.04 2.34 2.73 2b2cA1 ARG 89 H 0.07 0.32 -0.03 -0.55 8.46 8.27 2b2cA1 ARG 89 HA 0.01 0.13 0.48 -0.75 4.34 4.21 2b2cA1 ARG 89 HB2 -0.12 -0.01 0.16 -0.04 1.90 1.89 2b2cA1 ARG 89 HB3 -0.09 -0.09 0.04 -0.04 1.80 1.62 2b2cA1 ARG 89 HG2 -0.15 -0.03 -0.01 -0.04 1.67 1.43 2b2cA1 ARG 89 HG3 -0.15 0.05 0.07 -0.04 1.67 1.60 2b2cA1 ARG 89 HD2 -0.64 0.42 0.18 -0.04 3.22 3.13 2b2cA1 ARG 89 HD3 -1.75 -0.11 -0.00 -0.04 3.22 1.32 2b2cA1 ASP 90 H 0.08 0.07 -0.32 -0.55 8.40 7.68 2b2cA1 ASP 90 HA -0.16 0.18 0.89 -0.75 4.63 4.79 2b2cA1 ASP 90 HB2 -0.01 0.07 -0.04 -0.04 2.71 2.69 2b2cA1 ASP 90 HB3 0.02 -0.01 0.16 -0.04 2.70 2.82 2b2cA1 GLU 91 H 0.15 0.28 -0.05 -0.55 8.60 8.44 2b2cA1 GLU 91 HA 0.00 0.15 0.76 -0.75 4.29 4.45 2b2cA1 GLU 91 HB2 0.18 0.07 0.02 -0.04 2.09 2.32 2b2cA1 GLU 91 HB3 0.10 0.04 0.08 -0.04 1.99 2.17 2b2cA1 GLU 91 HG2 0.04 -0.08 -0.02 -0.04 2.34 2.23 2b2cA1 GLU 91 HG3 0.06 0.07 0.03 -0.04 2.34 2.46 2b2cA1 PHE 92 H -0.40 -0.15 -0.12 -0.55 8.34 7.12 2b2cA1 PHE 92 HA -0.08 0.31 0.98 -0.75 4.62 5.07 2b2cA1 PHE 92 HB2 0.03 0.00 0.02 -0.04 3.15 3.16 2b2cA1 PHE 92 HB3 0.01 0.16 -0.28 -0.04 3.06 2.90 2b2cA1 PHE 92 HD2 0.10 -0.07 -0.16 -0.04 7.28 7.11 2b2cA1 PHE 92 HE2 0.20 0.15 -0.05 -0.04 7.38 7.64 2b2cA1 PHE 92 HZ 0.12 0.06 -0.01 -0.04 7.32 7.45 2b2cA1 SER 93 H -0.69 -0.03 0.09 -0.55 8.46 7.28 2b2cA1 SER 93 HA -0.30 0.12 0.23 -0.75 4.49 3.79 2b2cA1 SER 93 HB2 -0.89 0.24 0.07 -0.04 3.95 3.33 2b2cA1 SER 93 HB3 -0.64 0.03 0.12 -0.04 3.93 3.40 2b2cA1 TYR 94 H -0.12 0.07 0.03 -0.55 8.29 7.72 2b2cA1 TYR 94 HA -0.11 0.18 0.51 -0.75 4.56 4.38 2b2cA1 TYR 94 HB2 -0.06 0.10 0.03 -0.04 3.06 3.08 2b2cA1 TYR 94 HB3 -0.17 -0.04 0.08 -0.04 2.98 2.80 2b2cA1 TYR 94 HD2 -0.05 -0.01 -0.10 -0.04 7.15 6.95 2b2cA1 TYR 94 HE2 -0.05 0.08 -0.04 -0.04 6.85 6.80 2b2cA1 GLN 95 H -0.56 0.02 -0.43 -0.55 8.47 6.95 2b2cA1 GLN 95 HA -0.57 0.06 0.42 -0.75 4.36 3.52 2b2cA1 GLN 95 HB2 -0.29 0.23 -0.21 -0.04 2.15 1.83 2b2cA1 GLN 95 HB3 -0.49 -0.13 -0.20 -0.04 2.02 1.15 2b2cA1 GLN 95 HG2 -0.23 0.07 -0.09 -0.04 2.40 2.11 2b2cA1 GLN 95 HG3 -0.24 0.04 -0.07 -0.04 2.39 2.08 2b2cA1 GLN 95 HE21 -0.21 0.08 -0.05 -0.04 6.97 6.75 2b2cA1 GLN 95 HE22 -0.33 -0.14 -0.07 -0.04 7.69 7.11 2b2cA1 GLU 96 H -0.12 0.66 -0.13 -0.55 8.60 8.46 2b2cA1 GLU 96 HA -0.20 0.08 0.39 -0.75 4.29 3.81 2b2cA1 GLU 96 HB2 0.17 0.16 0.24 -0.04 2.09 2.62 2b2cA1 GLU 96 HB3 0.32 -0.09 0.02 -0.04 1.99 2.20 2b2cA1 GLU 96 HG2 0.26 0.10 0.10 -0.04 2.34 2.75 2b2cA1 GLU 96 HG3 0.15 0.08 0.15 -0.04 2.34 2.68 2b2cA1 MET 97 H -0.17 0.33 -0.29 -0.55 8.47 7.79 2b2cA1 MET 97 HA -0.08 0.03 0.33 -0.75 4.52 4.05 2b2cA1 MET 97 HB2 -0.45 0.01 0.08 -0.04 2.15 1.75 2b2cA1 MET 97 HB3 -0.93 0.04 -0.15 -0.04 2.03 0.96 2b2cA1 MET 97 HG2 -0.19 0.11 -0.01 -0.04 2.63 2.49 2b2cA1 MET 97 HG3 -0.08 0.01 -0.11 -0.04 2.56 2.33 2b2cA1 MET 97 HE3 -0.02 0.04 -0.13 -0.04 2.10 1.95 2b2cA1 LEU 98 H -0.29 0.63 -0.03 -0.55 8.37 8.14 2b2cA1 LEU 98 HA -0.31 0.08 0.27 -0.75 4.35 3.63 2b2cA1 LEU 98 HB2 0.17 -0.00 0.04 -0.04 1.64 1.81 2b2cA1 LEU 98 HB3 -0.07 -0.03 0.02 -0.04 1.64 1.51 2b2cA1 LEU 98 HG -0.02 0.01 -0.24 -0.04 1.64 1.35 2b2cA1 LEU 98 HD13 0.11 0.01 -0.19 -0.04 0.93 0.82 2b2cA1 LEU 98 HD23 0.21 -0.02 -0.09 -0.04 0.89 0.95 2b2cA1 ALA 99 H -0.30 0.44 -0.29 -0.55 8.40 7.71 2b2cA1 ALA 99 HA -0.20 0.09 0.64 -0.75 4.34 4.11 2b2cA1 ALA 99 HB3 -0.37 -0.01 -0.02 -0.04 1.41 0.97 2b2cA1 HIS 100 H -0.32 0.43 -0.11 -0.55 8.41 7.87 2b2cA1 HIS 100 HA -0.13 0.06 0.31 -0.75 4.63 4.11 2b2cA1 HIS 100 HB2 -0.74 0.20 0.11 -0.04 3.26 2.80 2b2cA1 HIS 100 HB3 -0.67 -0.09 -0.04 -0.04 3.20 2.36 2b2cA1 HIS 100 HD2 -0.06 -0.16 0.05 -0.04 6.97 6.76 2b2cA1 HIS 100 HE1 -0.09 0.40 -0.01 -0.04 7.75 8.01 2b2cA1 LEU 101 H -0.17 0.42 -0.08 -0.55 8.37 8.00 2b2cA1 LEU 101 HA -0.06 0.01 0.52 -0.75 4.35 4.07 2b2cA1 LEU 101 HB2 -0.18 0.14 0.02 -0.04 1.64 1.58 2b2cA1 LEU 101 HB3 -0.05 0.01 -0.13 -0.04 1.64 1.43 2b2cA1 LEU 101 HG -0.17 -0.05 0.05 -0.04 1.64 1.43 2b2cA1 LEU 101 HD13 -0.38 -0.01 -0.14 -0.04 0.93 0.35 2b2cA1 LEU 101 HD23 -0.40 0.01 -0.02 -0.04 0.89 0.43 2b2cA1 PRO 102 HA 0.05 0.08 0.38 -0.51 4.44 4.44 2b2cA1 PRO 102 HB2 -0.07 0.01 -0.13 -0.04 2.28 2.04 2b2cA1 PRO 102 HB3 -0.04 0.02 -0.15 -0.04 2.02 1.81 2b2cA1 PRO 102 HG2 -0.12 0.12 0.03 -0.04 2.03 2.03 2b2cA1 PRO 102 HG3 -0.09 0.02 0.02 -0.04 2.03 1.94 2b2cA1 PRO 102 HD2 -0.12 0.01 -0.55 -0.04 3.68 2.98 2b2cA1 PRO 102 HD3 -0.08 0.08 -0.04 -0.04 3.65 3.57 2b2cA1 MET 103 H -0.11 0.42 -0.22 -0.55 8.47 8.01 2b2cA1 MET 103 HA -0.26 -0.02 0.23 -0.75 4.52 3.72 2b2cA1 MET 103 HB2 -0.33 -0.01 0.09 -0.04 2.15 1.87 2b2cA1 MET 103 HB3 -1.40 -0.03 -0.02 -0.04 2.03 0.55 2b2cA1 MET 103 HG2 -0.23 0.31 0.08 -0.04 2.63 2.75 2b2cA1 MET 103 HG3 -0.33 -0.05 -0.07 -0.04 2.56 2.07 2b2cA1 MET 103 HE3 -0.37 0.01 -0.08 -0.04 2.10 1.63 2b2cA1 PHE 104 H 0.18 0.60 -0.13 -0.55 8.34 8.43 2b2cA1 PHE 104 HA 0.09 0.11 0.45 -0.75 4.62 4.51 2b2cA1 PHE 104 HB2 0.28 0.17 0.09 -0.04 3.15 3.65 2b2cA1 PHE 104 HB3 0.19 -0.08 0.06 -0.04 3.06 3.19 2b2cA1 PHE 104 HD2 -0.01 0.08 0.01 -0.04 7.28 7.32 2b2cA1 PHE 104 HE2 -0.31 -0.03 -0.06 -0.04 7.38 6.93 2b2cA1 PHE 104 HZ -0.24 0.01 -0.07 -0.04 7.32 6.99 2b2cA1 ALA 105 H 0.24 0.33 -0.32 -0.55 8.40 8.10 2b2cA1 ALA 105 HA 0.14 -0.07 0.63 -0.75 4.34 4.28 2b2cA1 ALA 105 HB3 0.20 0.02 0.06 -0.04 1.41 1.65 2b2cA1 HIS 106 H 0.16 0.49 -0.06 -0.55 8.41 8.44 2b2cA1 HIS 106 HA 0.01 0.07 0.61 -0.75 4.63 4.57 2b2cA1 HIS 106 HB2 -0.02 0.07 0.10 -0.04 3.26 3.37 2b2cA1 HIS 106 HB3 -0.05 0.07 0.04 -0.04 3.20 3.21 2b2cA1 HIS 106 HD2 0.00 0.09 0.11 -0.04 6.97 7.13 2b2cA1 HIS 106 HE1 -0.00 -0.01 -0.14 -0.04 7.75 7.56 2b2cA1 PRO 107 HA -0.01 0.15 0.35 -0.51 4.44 4.42 2b2cA1 PRO 107 HB2 -0.08 -0.02 -0.02 -0.04 2.28 2.12 2b2cA1 PRO 107 HB3 -0.06 0.03 0.07 -0.04 2.02 2.03 2b2cA1 PRO 107 HG2 -0.21 -0.02 0.07 -0.04 2.03 1.83 2b2cA1 PRO 107 HG3 -0.15 0.09 0.10 -0.04 2.03 2.03 2b2cA1 PRO 107 HD2 -0.97 -0.04 0.13 -0.04 3.68 2.77 2b2cA1 PRO 107 HD3 -0.59 0.18 0.27 -0.04 3.65 3.46 2b2cA1 ASP 108 H 0.00 0.07 -0.22 -0.55 8.40 7.70 2b2cA1 ASP 108 HA 0.06 0.15 0.33 -0.75 4.63 4.42 2b2cA1 ASP 108 HB2 0.01 0.07 -0.19 -0.04 2.71 2.56 2b2cA1 ASP 108 HB3 0.04 -0.08 0.10 -0.04 2.70 2.72 2b2cA1 PRO 109 HA -0.10 -0.06 0.37 -0.51 4.44 4.14 2b2cA1 PRO 109 HB2 -0.18 -0.02 -0.11 -0.04 2.28 1.93 2b2cA1 PRO 109 HB3 -0.27 0.06 -0.03 -0.04 2.02 1.73 2b2cA1 PRO 109 HG2 -0.16 -0.06 0.02 -0.04 2.03 1.79 2b2cA1 PRO 109 HG3 -0.19 0.30 0.07 -0.04 2.03 2.16 2b2cA1 PRO 109 HD2 0.03 0.07 -0.07 -0.04 3.68 3.67 2b2cA1 PRO 109 HD3 0.14 0.28 -0.24 -0.04 3.65 3.79 2b2cA1 LYS 110 H -0.02 0.01 0.28 -0.55 8.42 8.13 2b2cA1 LYS 110 HA -0.01 0.36 0.81 -0.75 4.32 4.74 2b2cA1 LYS 110 HB2 0.01 -0.05 0.14 -0.04 1.87 1.93 2b2cA1 LYS 110 HB3 0.00 -0.05 0.14 -0.04 1.79 1.84 2b2cA1 LYS 110 HG2 0.02 0.16 -0.03 -0.04 1.46 1.56 2b2cA1 LYS 110 HG3 0.03 0.17 -0.18 -0.04 1.46 1.45 2b2cA1 LYS 110 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 2b2cA1 LYS 110 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 2b2cA1 LYS 110 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 2b2cA1 LYS 110 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 2b2cA1 ARG 111 H -0.02 -0.01 0.24 -0.55 8.46 8.12 2b2cA1 ARG 111 HA 0.04 0.36 1.12 -0.75 4.34 5.11 2b2cA1 ARG 111 HB2 -0.01 -0.12 0.34 -0.04 1.90 2.06 2b2cA1 ARG 111 HB3 0.00 0.07 0.06 -0.04 1.80 1.89 2b2cA1 ARG 111 HG2 -0.02 -0.10 -0.14 -0.04 1.67 1.37 2b2cA1 ARG 111 HG3 -0.07 0.12 0.07 -0.04 1.67 1.75 2b2cA1 ARG 111 HD2 0.01 0.01 0.06 -0.04 3.22 3.26 2b2cA1 ARG 111 HD3 0.01 0.04 0.12 -0.04 3.22 3.34 2b2cA1 VAL 112 H 0.10 0.56 0.39 -0.55 8.24 8.74 2b2cA1 VAL 112 HA 0.04 0.26 1.15 -0.75 4.13 4.82 2b2cA1 VAL 112 HB -0.09 -0.03 -0.19 -0.04 2.12 1.77 2b2cA1 VAL 112 HG13 -0.06 -0.00 -0.13 -0.04 0.97 0.73 2b2cA1 VAL 112 HG23 -0.13 0.03 -0.13 -0.04 0.95 0.68 2b2cA1 LEU 113 H -0.23 0.72 0.45 -0.55 8.37 8.76 2b2cA1 LEU 113 HA -0.31 0.36 1.05 -0.75 4.35 4.70 2b2cA1 LEU 113 HB2 -1.87 0.03 -0.05 -0.04 1.64 -0.30 2b2cA1 LEU 113 HB3 -0.88 0.00 0.14 -0.04 1.64 0.87 2b2cA1 LEU 113 HG -0.38 -0.07 -0.41 -0.04 1.64 0.74 2b2cA1 LEU 113 HD13 -0.45 0.02 -0.14 -0.04 0.93 0.32 2b2cA1 LEU 113 HD23 -0.45 -0.00 -0.10 -0.04 0.89 0.30 2b2cA1 ILE 114 H -0.20 0.71 0.40 -0.55 8.25 8.61 2b2cA1 ILE 114 HA -0.14 0.31 1.08 -0.75 4.18 4.67 2b2cA1 ILE 114 HB -0.12 -0.06 0.08 -0.04 1.89 1.75 2b2cA1 ILE 114 HG12 -0.13 0.05 -0.21 -0.04 1.49 1.16 2b2cA1 ILE 114 HG13 -0.13 0.07 -0.31 -0.04 1.21 0.79 2b2cA1 ILE 114 HG23 -0.09 -0.05 -0.31 -0.04 0.93 0.44 2b2cA1 ILE 114 HD13 -0.13 -0.03 -0.26 -0.04 0.88 0.42 2b2cA1 ILE 115 H -0.11 0.84 0.39 -0.55 8.25 8.83 2b2cA1 ILE 115 HA -0.13 0.12 1.06 -0.75 4.18 4.48 2b2cA1 ILE 115 HB -0.03 -0.04 0.16 -0.04 1.89 1.94 2b2cA1 ILE 115 HG12 -0.18 0.01 -0.11 -0.04 1.49 1.17 2b2cA1 ILE 115 HG13 -0.14 0.07 -0.13 -0.04 1.21 0.97 2b2cA1 ILE 115 HG23 -0.11 -0.00 -0.01 -0.04 0.93 0.77 2b2cA1 ILE 115 HD13 -0.03 0.00 -0.07 -0.04 0.88 0.74 2b2cA1 GLY 116 H -0.09 0.56 0.32 -0.55 8.43 8.68 2b2cA1 GLY 116 HA2 -0.05 -0.02 0.44 -0.51 4.01 3.88 2b2cA1 GLY 116 HA3 -0.03 0.13 0.93 -0.51 4.01 4.54 2b2cA1 GLY 117 H 0.01 0.14 0.11 -0.55 8.43 8.15 2b2cA1 GLY 117 HA2 0.00 -0.06 0.25 -0.51 4.01 3.68 2b2cA1 GLY 117 HA3 -0.02 0.19 0.10 -0.51 4.01 3.76 2b2cA1 GLY 118 H 0.03 0.08 -0.29 -0.55 8.43 7.69 2b2cA1 GLY 118 HA2 0.10 0.13 0.17 -0.51 4.01 3.90 2b2cA1 GLY 118 HA3 0.03 -0.02 0.16 -0.51 4.01 3.68 2b2cA1 ASP 119 H 0.06 -0.06 -0.44 -0.55 8.40 7.42 2b2cA1 ASP 119 HA 0.08 0.20 0.43 -0.75 4.63 4.58 2b2cA1 ASP 119 HB2 0.04 0.08 -0.01 -0.04 2.71 2.78 2b2cA1 ASP 119 HB3 0.04 -0.01 -0.04 -0.04 2.70 2.65 2b2cA1 GLY 120 H 0.07 0.36 -0.22 -0.55 8.43 8.09 2b2cA1 GLY 120 HA2 -0.27 0.01 0.27 -0.51 4.01 3.50 2b2cA1 GLY 120 HA3 0.02 0.28 0.60 -0.51 4.01 4.40 2b2cA1 GLY 121 H -0.05 0.01 -0.24 -0.55 8.43 7.60 2b2cA1 GLY 121 HA2 -0.10 0.23 0.34 -0.51 4.01 3.97 2b2cA1 GLY 121 HA3 -0.14 -0.00 0.27 -0.51 4.01 3.63 2b2cA1 ILE 122 H -0.14 -0.00 -0.14 -0.55 8.25 7.42 2b2cA1 ILE 122 HA -0.22 0.15 0.43 -0.75 4.18 3.79 2b2cA1 ILE 122 HB -0.12 -0.06 -0.05 -0.04 1.89 1.61 2b2cA1 ILE 122 HG12 -0.14 -0.14 -0.03 -0.04 1.49 1.13 2b2cA1 ILE 122 HG13 -0.06 -0.01 -0.10 -0.04 1.21 1.00 2b2cA1 ILE 122 HG23 -0.15 0.04 -0.22 -0.04 0.93 0.56 2b2cA1 ILE 122 HD13 -0.18 0.04 -0.11 -0.04 0.88 0.59 2b2cA1 LEU 123 H -0.18 -0.00 -0.31 -0.55 8.37 7.33 2b2cA1 LEU 123 HA -0.18 0.08 0.28 -0.75 4.35 3.78 2b2cA1 LEU 123 HB2 -0.27 -0.03 -0.03 -0.04 1.64 1.27 2b2cA1 LEU 123 HB3 -0.35 0.13 0.07 -0.04 1.64 1.44 2b2cA1 LEU 123 HG -0.30 -0.03 -0.30 -0.04 1.64 0.98 2b2cA1 LEU 123 HD13 -0.19 0.02 -0.13 -0.04 0.93 0.59 2b2cA1 LEU 123 HD23 -0.77 0.03 -0.25 -0.04 0.89 -0.14 2b2cA1 ARG 124 H -0.18 0.60 -0.10 -0.55 8.46 8.23 2b2cA1 ARG 124 HA -0.11 -0.04 0.30 -0.75 4.34 3.73 2b2cA1 ARG 124 HB2 -0.09 0.04 0.00 -0.04 1.90 1.80 2b2cA1 ARG 124 HB3 -0.09 0.14 0.04 -0.04 1.80 1.85 2b2cA1 ARG 124 HG2 -0.04 0.06 -0.16 -0.04 1.67 1.49 2b2cA1 ARG 124 HG3 -0.04 -0.16 -0.06 -0.04 1.67 1.37 2b2cA1 ARG 124 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2b2cA1 ARG 124 HD3 -0.02 0.12 -0.04 -0.04 3.22 3.24 2b2cA1 GLU 125 H -0.15 0.25 -0.44 -0.55 8.60 7.72 2b2cA1 GLU 125 HA -0.02 0.10 0.35 -0.75 4.29 3.97 2b2cA1 GLU 125 HB2 -0.31 0.05 0.03 -0.04 2.09 1.83 2b2cA1 GLU 125 HB3 -0.64 -0.03 -0.07 -0.04 1.99 1.21 2b2cA1 GLU 125 HG2 -0.15 0.20 0.02 -0.04 2.34 2.38 2b2cA1 GLU 125 HG3 -0.24 -0.13 -0.31 -0.04 2.34 1.62 2b2cA1 VAL 126 H -0.14 0.49 -0.09 -0.55 8.24 7.95 2b2cA1 VAL 126 HA 0.03 0.04 0.46 -0.75 4.13 3.90 2b2cA1 VAL 126 HB -0.13 0.06 0.10 -0.04 2.12 2.10 2b2cA1 VAL 126 HG13 -0.10 -0.01 -0.22 -0.04 0.97 0.60 2b2cA1 VAL 126 HG23 -0.14 -0.02 -0.08 -0.04 0.95 0.67 2b2cA1 LEU 127 H -0.12 0.53 -0.18 -0.55 8.37 8.06 2b2cA1 LEU 127 HA -0.16 0.07 0.16 -0.75 4.35 3.66 2b2cA1 LEU 127 HB2 -0.15 0.09 -0.02 -0.04 1.64 1.52 2b2cA1 LEU 127 HB3 -0.37 -0.04 0.05 -0.04 1.64 1.24 2b2cA1 LEU 127 HG -0.22 0.20 -0.04 -0.04 1.64 1.54 2b2cA1 LEU 127 HD13 -0.19 -0.02 -0.06 -0.04 0.93 0.61 2b2cA1 LEU 127 HD23 -0.51 -0.01 -0.12 -0.04 0.89 0.21 2b2cA1 LYS 128 H -0.03 0.26 -0.86 -0.55 8.42 7.23 2b2cA1 LYS 128 HA -0.06 0.05 0.49 -0.75 4.32 4.05 2b2cA1 LYS 128 HB2 -0.10 0.14 0.03 -0.04 1.87 1.90 2b2cA1 LYS 128 HB3 -0.12 -0.09 0.11 -0.04 1.79 1.65 2b2cA1 LYS 128 HG2 -0.02 -0.06 -0.03 -0.04 1.46 1.31 2b2cA1 LYS 128 HG3 -0.01 0.13 0.05 -0.04 1.46 1.59 2b2cA1 LYS 128 HD2 0.10 -0.09 0.03 -0.04 1.69 1.69 2b2cA1 LYS 128 HD3 -0.00 0.16 0.08 -0.04 1.68 1.88 2b2cA1 LYS 128 HE2 0.00 -0.07 -0.05 -0.04 2.99 2.84 2b2cA1 LYS 128 HE3 0.03 -0.11 -0.12 -0.04 2.99 2.75 2b2cA1 HIS 129 H 0.02 0.55 -0.28 -0.55 8.41 8.16 2b2cA1 HIS 129 HA -0.10 0.03 0.69 -0.75 4.63 4.49 2b2cA1 HIS 129 HB2 -0.12 0.17 0.15 -0.04 3.26 3.42 2b2cA1 HIS 129 HB3 -0.14 -0.07 -0.01 -0.04 3.20 2.94 2b2cA1 HIS 129 HD2 -0.08 0.12 0.07 -0.04 6.97 7.04 2b2cA1 HIS 129 HE1 -2.91 -0.03 -0.13 -0.04 7.75 4.64 2b2cA1 GLU 130 H 0.01 0.13 0.13 -0.55 8.60 8.32 2b2cA1 GLU 130 HA 0.01 0.15 0.21 -0.75 4.29 3.90 2b2cA1 GLU 130 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 2b2cA1 GLU 130 HB3 0.02 0.00 0.05 -0.04 1.99 2.02 2b2cA1 GLU 130 HG2 -0.01 0.11 -0.04 -0.04 2.34 2.36 2b2cA1 GLU 130 HG3 0.00 -0.03 0.09 -0.04 2.34 2.36 2b2cA1 SER 131 H 0.03 -0.02 -0.17 -0.55 8.46 7.76 2b2cA1 SER 131 HA 0.02 0.00 0.26 -0.75 4.49 4.02 2b2cA1 SER 131 HB2 0.02 -0.02 -0.14 -0.04 3.95 3.76 2b2cA1 SER 131 HB3 0.03 -0.08 0.01 -0.04 3.93 3.85 2b2cA1 VAL 132 H 0.01 0.17 -0.47 -0.55 8.24 7.39 2b2cA1 VAL 132 HA -0.02 -0.05 0.45 -0.75 4.13 3.76 2b2cA1 VAL 132 HB -0.02 0.17 -0.01 -0.04 2.12 2.22 2b2cA1 VAL 132 HG13 -0.04 -0.03 -0.40 -0.04 0.97 0.46 2b2cA1 VAL 132 HG23 -0.04 -0.05 -0.13 -0.04 0.95 0.69 2b2cA1 GLU 133 H 0.00 0.50 0.48 -0.55 8.60 9.03 2b2cA1 GLU 133 HA 0.02 0.17 0.95 -0.75 4.29 4.68 2b2cA1 GLU 133 HB2 0.01 0.01 0.21 -0.04 2.09 2.27 2b2cA1 GLU 133 HB3 0.01 -0.07 0.04 -0.04 1.99 1.93 2b2cA1 GLU 133 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 2b2cA1 GLU 133 HG3 0.01 0.16 -0.04 -0.04 2.34 2.44 2b2cA1 LYS 134 H 0.01 0.42 0.33 -0.55 8.42 8.64 2b2cA1 LYS 134 HA 0.03 0.23 0.79 -0.75 4.32 4.62 2b2cA1 LYS 134 HB2 0.03 0.07 -0.14 -0.04 1.87 1.79 2b2cA1 LYS 134 HB3 0.03 -0.08 0.07 -0.04 1.79 1.77 2b2cA1 LYS 134 HG2 0.07 -0.04 -0.20 -0.04 1.46 1.25 2b2cA1 LYS 134 HG3 0.05 0.09 0.02 -0.04 1.46 1.58 2b2cA1 LYS 134 HD2 0.04 0.00 -0.04 -0.04 1.69 1.65 2b2cA1 LYS 134 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.59 2b2cA1 LYS 134 HE2 0.11 -0.04 -0.10 -0.04 2.99 2.92 2b2cA1 LYS 134 HE3 0.08 0.02 -0.07 -0.04 2.99 2.97 2b2cA1 VAL 135 H 0.02 0.78 0.27 -0.55 8.24 8.75 2b2cA1 VAL 135 HA 0.03 0.23 1.08 -0.75 4.13 4.71 2b2cA1 VAL 135 HB -0.05 0.03 -0.21 -0.04 2.12 1.85 2b2cA1 VAL 135 HG13 -0.08 -0.02 -0.19 -0.04 0.97 0.65 2b2cA1 VAL 135 HG23 -0.09 -0.03 -0.26 -0.04 0.95 0.53 2b2cA1 THR 136 H 0.03 0.74 0.41 -0.55 8.28 8.91 2b2cA1 THR 136 HA 0.02 0.30 0.85 -0.75 4.39 4.81 2b2cA1 THR 136 HB -0.02 -0.07 0.10 -0.04 4.32 4.30 2b2cA1 THR 136 HG23 0.03 0.00 -0.04 -0.04 1.22 1.17 2b2cA1 MET 137 H -0.03 0.50 0.28 -0.55 8.47 8.67 2b2cA1 MET 137 HA -0.13 0.24 1.01 -0.75 4.52 4.90 2b2cA1 MET 137 HB2 -0.07 -0.00 -0.15 -0.04 2.15 1.88 2b2cA1 MET 137 HB3 -0.00 -0.00 0.02 -0.04 2.03 2.00 2b2cA1 MET 137 HG2 0.01 -0.11 -0.41 -0.04 2.63 2.08 2b2cA1 MET 137 HG3 -0.04 0.12 -0.18 -0.04 2.56 2.42 2b2cA1 MET 137 HE3 -0.14 -0.02 -0.13 -0.04 2.10 1.77 2b2cA1 CYS 138 H -0.15 0.64 0.36 -0.55 8.50 8.80 2b2cA1 CYS 138 HA -0.03 0.36 1.10 -0.75 4.58 5.26 2b2cA1 CYS 138 HB2 -0.15 -0.14 0.27 -0.04 2.97 2.90 2b2cA1 CYS 138 HB3 -0.05 -0.00 0.03 -0.04 2.97 2.91 2b2cA1 GLU 139 H -0.08 0.54 0.20 -0.55 8.60 8.71 2b2cA1 GLU 139 HA -0.09 0.01 0.89 -0.75 4.29 4.34 2b2cA1 GLU 139 HB2 -0.00 0.16 -0.20 -0.04 2.09 2.00 2b2cA1 GLU 139 HB3 -0.02 0.06 -0.01 -0.04 1.99 1.98 2b2cA1 GLU 139 HG2 0.00 0.01 -0.11 -0.04 2.34 2.20 2b2cA1 GLU 139 HG3 -0.05 -0.03 -0.35 -0.04 2.34 1.87 2b2cA1 ILE 140 H -0.19 0.11 0.11 -0.55 8.25 7.73 2b2cA1 ILE 140 HA -0.23 0.26 0.60 -0.75 4.18 4.06 2b2cA1 ILE 140 HB -0.85 -0.05 -0.01 -0.04 1.89 0.95 2b2cA1 ILE 140 HG12 -0.23 0.06 0.03 -0.04 1.49 1.31 2b2cA1 ILE 140 HG13 -0.23 -0.11 0.17 -0.04 1.21 0.99 2b2cA1 ILE 140 HG23 -0.33 0.04 0.02 -0.04 0.93 0.62 2b2cA1 ILE 140 HD13 -0.26 0.01 0.03 -0.04 0.88 0.62 2b2cA1 ASP 141 H -0.16 0.06 -0.04 -0.55 8.40 7.71 2b2cA1 ASP 141 HA 0.17 0.15 0.59 -0.75 4.63 4.79 2b2cA1 ASP 141 HB2 -0.02 0.08 0.07 -0.04 2.71 2.80 2b2cA1 ASP 141 HB3 0.01 -0.02 0.19 -0.04 2.70 2.85 2b2cA1 GLU 142 H 0.06 0.37 0.23 -0.55 8.60 8.72 2b2cA1 GLU 142 HA -0.05 0.11 0.30 -0.75 4.29 3.91 2b2cA1 GLU 142 HB2 0.02 0.07 0.18 -0.04 2.09 2.31 2b2cA1 GLU 142 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.95 2b2cA1 GLU 142 HG2 -0.06 -0.01 0.06 -0.04 2.34 2.29 2b2cA1 GLU 142 HG3 -0.03 0.07 0.01 -0.04 2.34 2.35 2b2cA1 MET 143 H 0.05 0.02 -0.33 -0.55 8.47 7.67 2b2cA1 MET 143 HA 0.00 0.14 0.45 -0.75 4.52 4.37 2b2cA1 MET 143 HB2 0.08 0.02 0.08 -0.04 2.15 2.29 2b2cA1 MET 143 HB3 0.08 -0.05 0.02 -0.04 2.03 2.04 2b2cA1 MET 143 HG2 0.03 -0.01 -0.10 -0.04 2.63 2.51 2b2cA1 MET 143 HG3 0.15 0.06 0.02 -0.04 2.56 2.76 2b2cA1 MET 143 HE3 0.14 0.04 -0.11 -0.04 2.10 2.13 2b2cA1 VAL 144 H 0.00 0.22 -0.19 -0.55 8.24 7.72 2b2cA1 VAL 144 HA -0.06 0.05 0.40 -0.75 4.13 3.76 2b2cA1 VAL 144 HB -0.02 0.16 0.08 -0.04 2.12 2.30 2b2cA1 VAL 144 HG13 -0.00 0.03 -0.31 -0.04 0.97 0.65 2b2cA1 VAL 144 HG23 0.02 -0.02 -0.01 -0.04 0.95 0.89 2b2cA1 ILE 145 H -0.09 0.18 -0.27 -0.55 8.25 7.52 2b2cA1 ILE 145 HA -0.22 0.32 0.45 -0.75 4.18 3.97 2b2cA1 ILE 145 HB -0.24 0.11 0.09 -0.04 1.89 1.81 2b2cA1 ILE 145 HG12 -0.14 0.11 0.02 -0.04 1.49 1.44 2b2cA1 ILE 145 HG13 -0.10 -0.11 -0.01 -0.04 1.21 0.95 2b2cA1 ILE 145 HG23 -1.05 0.01 -0.10 -0.04 0.93 -0.24 2b2cA1 ILE 145 HD13 -0.10 0.00 -0.07 -0.04 0.88 0.67 2b2cA1 ASP 146 H -0.12 0.25 -0.28 -0.55 8.40 7.70 2b2cA1 ASP 146 HA -0.14 0.10 0.34 -0.75 4.63 4.17 2b2cA1 ASP 146 HB2 -0.06 0.01 0.17 -0.04 2.71 2.78 2b2cA1 ASP 146 HB3 -0.06 0.00 -0.05 -0.04 2.70 2.56 2b2cA1 VAL 147 H -0.14 0.50 -0.01 -0.55 8.24 8.04 2b2cA1 VAL 147 HA -0.03 0.03 0.44 -0.75 4.13 3.82 2b2cA1 VAL 147 HB -0.17 0.10 0.13 -0.04 2.12 2.15 2b2cA1 VAL 147 HG13 -0.14 -0.01 -0.25 -0.04 0.97 0.53 2b2cA1 VAL 147 HG23 -0.77 -0.01 -0.02 -0.04 0.95 0.11 2b2cA1 ALA 148 H -0.06 0.51 -0.31 -0.55 8.40 7.99 2b2cA1 ALA 148 HA 0.03 -0.07 0.29 -0.75 4.34 3.84 2b2cA1 ALA 148 HB3 0.03 0.06 0.07 -0.04 1.41 1.53 2b2cA1 LYS 149 H -0.09 0.47 -0.21 -0.55 8.42 8.04 2b2cA1 LYS 149 HA 0.01 0.02 0.46 -0.75 4.32 4.05 2b2cA1 LYS 149 HB2 -0.12 0.09 0.21 -0.04 1.87 2.02 2b2cA1 LYS 149 HB3 -0.07 -0.05 -0.04 -0.04 1.79 1.59 2b2cA1 LYS 149 HG2 -0.03 0.00 0.04 -0.04 1.46 1.44 2b2cA1 LYS 149 HG3 -0.29 0.17 0.05 -0.04 1.46 1.35 2b2cA1 LYS 149 HD2 -0.16 -0.07 -0.06 -0.04 1.69 1.35 2b2cA1 LYS 149 HD3 -0.07 -0.02 -0.03 -0.04 1.68 1.52 2b2cA1 LYS 149 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2b2cA1 LYS 149 HE3 -0.33 -0.04 -0.06 -0.04 2.99 2.52 2b2cA1 LYS 150 H -0.12 0.52 -0.14 -0.55 8.42 8.13 2b2cA1 LYS 150 HA -0.22 0.06 0.45 -0.75 4.32 3.86 2b2cA1 LYS 150 HB2 -0.41 0.02 0.15 -0.04 1.87 1.59 2b2cA1 LYS 150 HB3 -0.82 -0.05 -0.02 -0.04 1.79 0.86 2b2cA1 LYS 150 HG2 -0.19 -0.02 -0.01 -0.04 1.46 1.19 2b2cA1 LYS 150 HG3 -0.15 0.06 -0.00 -0.04 1.46 1.33 2b2cA1 LYS 150 HD2 -0.08 -0.05 -0.09 -0.04 1.69 1.44 2b2cA1 LYS 150 HD3 -0.15 -0.01 -0.03 -0.04 1.68 1.44 2b2cA1 LYS 150 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.87 2b2cA1 LYS 150 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.84 2b2cA1 PHE 151 H 0.01 0.76 0.06 -0.55 8.34 8.62 2b2cA1 PHE 151 HA -0.02 0.19 0.73 -0.75 4.62 4.76 2b2cA1 PHE 151 HB2 -0.08 0.02 -0.07 -0.04 3.15 2.98 2b2cA1 PHE 151 HB3 -0.04 -0.10 -0.00 -0.04 3.06 2.87 2b2cA1 PHE 151 HD2 -0.08 0.03 0.01 -0.04 7.28 7.20 2b2cA1 PHE 151 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.29 2b2cA1 PHE 151 HZ 0.17 0.05 0.03 -0.04 7.32 7.52 2b2cA1 LEU 152 H 0.04 0.41 -0.28 -0.55 8.37 8.00 2b2cA1 LEU 152 HA 0.05 0.18 0.92 -0.75 4.35 4.74 2b2cA1 LEU 152 HB2 0.04 0.07 0.17 -0.04 1.64 1.88 2b2cA1 LEU 152 HB3 0.03 -0.06 0.07 -0.04 1.64 1.64 2b2cA1 LEU 152 HG 0.05 -0.03 -0.53 -0.04 1.64 1.08 2b2cA1 LEU 152 HD13 0.00 -0.04 -0.15 -0.04 0.93 0.70 2b2cA1 LEU 152 HD23 0.01 0.01 -0.19 -0.04 0.89 0.68 2b2cA1 PRO 153 HA 0.03 0.06 0.64 -0.51 4.44 4.65 2b2cA1 PRO 153 HB2 0.01 0.01 -0.02 -0.04 2.28 2.23 2b2cA1 PRO 153 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 2b2cA1 PRO 153 HG2 0.00 0.01 -0.01 -0.04 2.03 2.00 2b2cA1 PRO 153 HG3 -0.01 0.19 -0.06 -0.04 2.03 2.10 2b2cA1 PRO 153 HD2 0.03 0.05 0.06 -0.04 3.68 3.78 2b2cA1 PRO 153 HD3 0.02 0.18 -0.45 -0.04 3.65 3.36 2b2cA1 GLY 154 H 0.02 0.14 0.11 -0.55 8.43 8.15 2b2cA1 GLY 154 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 2b2cA1 GLY 154 HA3 0.02 0.18 0.55 -0.51 4.01 4.25 2b2cA1 MET 155 H 0.03 0.27 -1.00 -0.55 8.47 7.22 2b2cA1 MET 155 HA -0.00 0.18 0.79 -0.75 4.52 4.74 2b2cA1 MET 155 HB2 0.02 0.02 -0.07 -0.04 2.15 2.09 2b2cA1 MET 155 HB3 0.04 0.24 -0.01 -0.04 2.03 2.25 2b2cA1 MET 155 HG2 0.01 -0.04 -0.13 -0.04 2.63 2.44 2b2cA1 MET 155 HG3 -0.02 -0.03 0.07 -0.04 2.56 2.53 2b2cA1 MET 155 HE3 -0.04 0.00 0.06 -0.04 2.10 2.09 2b2cA1 SER 156 H 0.04 -0.00 0.03 -0.55 8.46 7.98 2b2cA1 SER 156 HA 0.07 0.13 0.80 -0.75 4.49 4.73 2b2cA1 SER 156 HB2 0.37 -0.06 -0.00 -0.04 3.95 4.22 2b2cA1 SER 156 HB3 0.19 0.15 -0.24 -0.04 3.93 3.99 2b2cA1 CYS 157 H 0.01 0.14 -0.16 -0.55 8.50 7.95 2b2cA1 CYS 157 HA 0.05 0.14 0.54 -0.75 4.58 4.56 2b2cA1 CYS 157 HB2 0.02 0.08 -0.06 -0.04 2.97 2.98 2b2cA1 CYS 157 HB3 0.02 -0.00 0.09 -0.04 2.97 3.03 2b2cA1 GLY 158 H -0.08 0.11 -0.21 -0.55 8.43 7.70 2b2cA1 GLY 158 HA2 0.02 0.11 0.23 -0.51 4.01 3.86 2b2cA1 GLY 158 HA3 -0.14 0.07 0.17 -0.51 4.01 3.60 2b2cA1 PHE 159 H 0.10 0.28 -0.60 -0.55 8.34 7.57 2b2cA1 PHE 159 HA 0.01 0.09 0.37 -0.75 4.62 4.33 2b2cA1 PHE 159 HB2 -0.00 0.14 0.02 -0.04 3.15 3.26 2b2cA1 PHE 159 HB3 -0.00 0.00 0.05 -0.04 3.06 3.07 2b2cA1 PHE 159 HD2 -0.01 0.10 -0.01 -0.04 7.28 7.31 2b2cA1 PHE 159 HE2 -0.02 0.01 -0.19 -0.04 7.38 7.14 2b2cA1 PHE 159 HZ -0.03 0.03 -0.15 -0.04 7.32 7.13 2b2cA1 SER 160 H 0.11 0.14 -0.44 -0.55 8.46 7.72 2b2cA1 SER 160 HA 0.08 0.20 0.82 -0.75 4.49 4.83 2b2cA1 SER 160 HB2 0.05 0.06 0.02 -0.04 3.95 4.04 2b2cA1 SER 160 HB3 0.03 -0.02 0.06 -0.04 3.93 3.96 2b2cA1 HIS 161 H 0.14 0.21 -0.19 -0.55 8.41 8.03 2b2cA1 HIS 161 HA 0.00 0.10 0.41 -0.75 4.63 4.38 2b2cA1 HIS 161 HB2 -0.03 -0.01 0.15 -0.04 3.26 3.33 2b2cA1 HIS 161 HB3 -0.02 -0.06 0.07 -0.04 3.20 3.14 2b2cA1 HIS 161 HD2 -0.02 -0.04 -0.02 -0.04 6.97 6.85 2b2cA1 HIS 161 HE1 -0.01 0.10 -0.01 -0.04 7.75 7.79 2b2cA1 PRO 162 HA 0.04 0.15 0.53 -0.51 4.44 4.64 2b2cA1 PRO 162 HB2 0.01 0.05 0.02 -0.04 2.28 2.31 2b2cA1 PRO 162 HB3 -0.02 0.01 0.14 -0.04 2.02 2.10 2b2cA1 PRO 162 HG2 -0.12 0.05 0.07 -0.04 2.03 1.99 2b2cA1 PRO 162 HG3 -0.12 0.02 0.09 -0.04 2.03 1.97 2b2cA1 PRO 162 HD2 -0.80 0.04 0.24 -0.04 3.68 3.12 2b2cA1 PRO 162 HD3 -0.19 0.19 0.21 -0.04 3.65 3.82 2b2cA1 LYS 163 H 0.55 0.03 -0.32 -0.55 8.42 8.13 2b2cA1 LYS 163 HA 0.09 0.21 0.65 -0.75 4.32 4.52 2b2cA1 LYS 163 HB2 0.04 -0.06 -0.05 -0.04 1.87 1.76 2b2cA1 LYS 163 HB3 0.01 -0.09 -0.11 -0.04 1.79 1.56 2b2cA1 LYS 163 HG2 0.07 0.34 -0.04 -0.04 1.46 1.80 2b2cA1 LYS 163 HG3 0.18 -0.13 -0.07 -0.04 1.46 1.41 2b2cA1 LYS 163 HD2 0.11 -0.09 -0.07 -0.04 1.69 1.60 2b2cA1 LYS 163 HD3 -0.01 -0.03 -0.25 -0.04 1.68 1.36 2b2cA1 LYS 163 HE2 0.05 0.15 0.09 -0.04 2.99 3.23 2b2cA1 LYS 163 HE3 0.11 -0.16 0.01 -0.04 2.99 2.90 2b2cA1 LEU 164 H 0.11 0.33 -0.39 -0.55 8.37 7.88 2b2cA1 LEU 164 HA 0.01 0.23 0.67 -0.75 4.35 4.50 2b2cA1 LEU 164 HB2 -0.01 -0.07 0.01 -0.04 1.64 1.54 2b2cA1 LEU 164 HB3 0.07 0.18 0.08 -0.04 1.64 1.94 2b2cA1 LEU 164 HG -0.06 -0.06 -0.11 -0.04 1.64 1.37 2b2cA1 LEU 164 HD13 0.14 -0.01 -0.15 -0.04 0.93 0.86 2b2cA1 LEU 164 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.63 2b2cA1 ASP 165 H 0.04 0.72 0.31 -0.55 8.40 8.92 2b2cA1 ASP 165 HA 0.07 0.14 0.84 -0.75 4.63 4.93 2b2cA1 ASP 165 HB2 0.07 0.07 -0.03 -0.04 2.71 2.78 2b2cA1 ASP 165 HB3 0.07 -0.04 0.06 -0.04 2.70 2.75 2b2cA1 LEU 166 H 0.09 0.22 0.03 -0.55 8.37 8.17 2b2cA1 LEU 166 HA 0.08 0.11 0.70 -0.75 4.35 4.48 2b2cA1 LEU 166 HB2 0.12 0.07 0.04 -0.04 1.64 1.82 2b2cA1 LEU 166 HB3 0.08 -0.01 0.05 -0.04 1.64 1.72 2b2cA1 LEU 166 HG 0.12 0.02 -0.03 -0.04 1.64 1.71 2b2cA1 LEU 166 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 2b2cA1 LEU 166 HD23 0.11 0.01 0.01 -0.04 0.89 0.97 2b2cA1 PHE 167 H 0.09 0.46 0.36 -0.55 8.34 8.70 2b2cA1 PHE 167 HA 0.01 0.09 0.86 -0.75 4.62 4.82 2b2cA1 PHE 167 HB2 -0.01 0.13 -0.17 -0.04 3.15 3.06 2b2cA1 PHE 167 HB3 -0.22 0.09 0.05 -0.04 3.06 2.94 2b2cA1 PHE 167 HD2 -0.16 0.06 -0.05 -0.04 7.28 7.09 2b2cA1 PHE 167 HE2 0.03 0.02 -0.23 -0.04 7.38 7.16 2b2cA1 PHE 167 HZ 0.19 0.05 -0.18 -0.04 7.32 7.34 2b2cA1 CYS 168 H -0.34 0.17 0.12 -0.55 8.50 7.91 2b2cA1 CYS 168 HA -0.32 0.35 0.88 -0.75 4.58 4.74 2b2cA1 CYS 168 HB2 -0.14 -0.03 0.11 -0.04 2.97 2.87 2b2cA1 CYS 168 HB3 -0.13 0.02 0.28 -0.04 2.97 3.11 2b2cA1 GLY 169 H -2.52 0.05 -0.25 -0.55 8.43 5.16 2b2cA1 GLY 169 HA2 -0.28 0.14 0.43 -0.51 4.01 3.79 2b2cA1 GLY 169 HA3 -0.59 0.05 0.26 -0.51 4.01 3.23 2b2cA1 ASP 170 H 0.10 0.16 0.12 -0.55 8.40 8.23 2b2cA1 ASP 170 HA 0.08 0.08 0.61 -0.75 4.63 4.65 2b2cA1 ASP 170 HB2 0.12 0.11 0.15 -0.04 2.71 3.05 2b2cA1 ASP 170 HB3 0.18 0.03 0.21 -0.04 2.70 3.09 2b2cA1 GLY 171 H 0.02 0.20 0.17 -0.55 8.43 8.28 2b2cA1 GLY 171 HA2 0.28 0.11 0.16 -0.51 4.01 4.05 2b2cA1 GLY 171 HA3 -0.09 0.09 0.25 -0.51 4.01 3.75 2b2cA1 PHE 172 H 0.20 0.03 -0.21 -0.55 8.34 7.81 2b2cA1 PHE 172 HA 0.16 0.17 0.51 -0.75 4.62 4.70 2b2cA1 PHE 172 HB2 0.09 -0.05 0.06 -0.04 3.15 3.21 2b2cA1 PHE 172 HB3 0.10 0.09 -0.02 -0.04 3.06 3.20 2b2cA1 PHE 172 HD2 0.11 -0.01 0.03 -0.04 7.28 7.37 2b2cA1 PHE 172 HE2 0.01 0.01 -0.00 -0.04 7.38 7.35 2b2cA1 PHE 172 HZ -0.14 0.04 -0.03 -0.04 7.32 7.15 2b2cA1 GLU 173 H 0.29 0.04 -0.15 -0.55 8.60 8.24 2b2cA1 GLU 173 HA 0.17 0.11 0.41 -0.75 4.29 4.22 2b2cA1 GLU 173 HB2 0.19 -0.07 0.09 -0.04 2.09 2.26 2b2cA1 GLU 173 HB3 0.22 0.07 0.02 -0.04 1.99 2.26 2b2cA1 GLU 173 HG2 0.10 0.05 -0.05 -0.04 2.34 2.41 2b2cA1 GLU 173 HG3 0.11 0.01 0.02 -0.04 2.34 2.44 2b2cA1 PHE 174 H 0.37 0.28 -0.25 -0.55 8.34 8.19 2b2cA1 PHE 174 HA 0.11 0.05 0.30 -0.75 4.62 4.33 2b2cA1 PHE 174 HB2 -0.08 -0.02 -0.01 -0.04 3.15 3.00 2b2cA1 PHE 174 HB3 0.00 0.15 0.02 -0.04 3.06 3.19 2b2cA1 PHE 174 HD2 -0.85 -0.01 -0.24 -0.04 7.28 6.14 2b2cA1 PHE 174 HE2 -0.42 0.03 -0.12 -0.04 7.38 6.83 2b2cA1 PHE 174 HZ -0.34 0.03 -0.10 -0.04 7.32 6.87 2b2cA1 LEU 175 H 0.31 0.30 -0.36 -0.55 8.37 8.06 2b2cA1 LEU 175 HA 0.27 0.08 0.27 -0.75 4.35 4.21 2b2cA1 LEU 175 HB2 0.19 0.06 0.11 -0.04 1.64 1.96 2b2cA1 LEU 175 HB3 0.14 0.00 -0.11 -0.04 1.64 1.63 2b2cA1 LEU 175 HG 0.19 -0.02 -0.02 -0.04 1.64 1.75 2b2cA1 LEU 175 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 2b2cA1 LEU 175 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 2b2cA1 LYS 176 H 0.16 0.34 -0.24 -0.55 8.42 8.12 2b2cA1 LYS 176 HA 0.08 0.04 0.54 -0.75 4.32 4.22 2b2cA1 LYS 176 HB2 0.11 -0.06 0.09 -0.04 1.87 1.96 2b2cA1 LYS 176 HB3 0.10 0.11 0.19 -0.04 1.79 2.15 2b2cA1 LYS 176 HG2 0.04 0.01 -0.16 -0.04 1.46 1.31 2b2cA1 LYS 176 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 2b2cA1 LYS 176 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 2b2cA1 LYS 176 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 2b2cA1 LYS 176 HE2 0.06 -0.04 -0.03 -0.04 2.99 2.94 2b2cA1 LYS 176 HE3 0.10 -0.01 -0.02 -0.04 2.99 3.02 2b2cA1 ASN 177 H 0.03 0.42 -0.28 -0.55 8.53 8.16 2b2cA1 ASN 177 HA -0.09 0.11 0.62 -0.75 4.76 4.65 2b2cA1 ASN 177 HB2 -0.16 0.05 0.03 -0.04 2.88 2.76 2b2cA1 ASN 177 HB3 -0.25 -0.05 0.12 -0.04 2.79 2.57 2b2cA1 ASN 177 HD21 0.03 -0.11 -0.07 -0.04 7.03 6.84 2b2cA1 ASN 177 HD22 0.02 -0.01 -0.17 -0.04 7.74 7.54 2b2cA1 HIS 178 H 0.04 0.24 -0.42 -0.55 8.41 7.72 2b2cA1 HIS 178 HA -0.17 0.18 0.85 -0.75 4.63 4.73 2b2cA1 HIS 178 HB2 -0.11 0.01 0.05 -0.04 3.26 3.17 2b2cA1 HIS 178 HB3 -0.10 -0.05 0.10 -0.04 3.20 3.10 2b2cA1 HIS 178 HD2 -0.30 0.01 -0.04 -0.04 6.97 6.59 2b2cA1 HIS 178 HE1 -0.72 -0.10 -0.07 -0.04 7.75 6.81 2b2cA1 LYS 179 H -0.05 0.11 -0.22 -0.55 8.42 7.71 2b2cA1 LYS 179 HA 0.05 0.14 0.37 -0.75 4.32 4.13 2b2cA1 LYS 179 HB2 -0.02 -0.08 -0.00 -0.04 1.87 1.73 2b2cA1 LYS 179 HB3 0.01 0.09 -0.00 -0.04 1.79 1.85 2b2cA1 LYS 179 HG2 0.03 0.02 -0.14 -0.04 1.46 1.33 2b2cA1 LYS 179 HG3 -0.00 0.04 -0.08 -0.04 1.46 1.38 2b2cA1 LYS 179 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 2b2cA1 LYS 179 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2b2cA1 LYS 179 HE2 0.01 0.15 0.06 -0.04 2.99 3.16 2b2cA1 LYS 179 HE3 0.01 -0.09 0.01 -0.04 2.99 2.88 2b2cA1 ASN 180 H 0.03 0.73 0.17 -0.55 8.53 8.91 2b2cA1 ASN 180 HA 0.01 0.13 -0.13 -0.75 4.76 4.01 2b2cA1 ASN 180 HB2 -0.02 -0.03 -0.30 -0.04 2.88 2.49 2b2cA1 ASN 180 HB3 -0.03 -0.06 0.19 -0.04 2.79 2.84 2b2cA1 ASN 180 HD21 0.01 -0.09 0.06 -0.04 7.03 6.98 2b2cA1 ASN 180 HD22 -0.00 -0.04 0.09 -0.04 7.74 7.75 2b2cA1 GLU 181 H -0.11 0.38 -0.33 -0.55 8.60 7.99 2b2cA1 GLU 181 HA -0.23 0.19 0.99 -0.75 4.29 4.48 2b2cA1 GLU 181 HB2 -0.41 0.13 -0.11 -0.04 2.09 1.66 2b2cA1 GLU 181 HB3 -1.43 -0.07 -0.09 -0.04 1.99 0.36 2b2cA1 GLU 181 HG2 -0.35 -0.08 -0.02 -0.04 2.34 1.85 2b2cA1 GLU 181 HG3 -0.23 0.02 0.04 -0.04 2.34 2.13 2b2cA1 PHE 182 H 0.02 0.50 0.13 -0.55 8.34 8.44 2b2cA1 PHE 182 HA -0.02 0.14 0.52 -0.75 4.62 4.50 2b2cA1 PHE 182 HB2 -0.00 0.07 -0.10 -0.04 3.15 3.08 2b2cA1 PHE 182 HB3 -0.04 0.00 -0.20 -0.04 3.06 2.79 2b2cA1 PHE 182 HD2 0.01 0.07 -0.29 -0.04 7.28 7.03 2b2cA1 PHE 182 HE2 0.06 0.03 -0.12 -0.04 7.38 7.32 2b2cA1 PHE 182 HZ 0.13 -0.04 -0.10 -0.04 7.32 7.27 2b2cA1 ASP 183 H 0.04 0.36 0.41 -0.55 8.40 8.66 2b2cA1 ASP 183 HA -0.04 0.02 0.71 -0.75 4.63 4.57 2b2cA1 ASP 183 HB2 -0.21 -0.01 0.23 -0.04 2.71 2.68 2b2cA1 ASP 183 HB3 -0.72 0.04 0.08 -0.04 2.70 2.05 2b2cA1 VAL 184 H -0.03 0.37 0.16 -0.55 8.24 8.19 2b2cA1 VAL 184 HA -0.11 0.43 0.91 -0.75 4.13 4.62 2b2cA1 VAL 184 HB -0.17 -0.09 -0.02 -0.04 2.12 1.79 2b2cA1 VAL 184 HG13 -0.13 -0.00 -0.24 -0.04 0.97 0.55 2b2cA1 VAL 184 HG23 -0.27 0.00 -0.23 -0.04 0.95 0.41 2b2cA1 ILE 185 H -0.07 0.54 0.30 -0.55 8.25 8.47 2b2cA1 ILE 185 HA -0.20 0.23 1.08 -0.75 4.18 4.54 2b2cA1 ILE 185 HB -0.08 0.02 0.11 -0.04 1.89 1.91 2b2cA1 ILE 185 HG12 -0.40 -0.04 0.01 -0.04 1.49 1.02 2b2cA1 ILE 185 HG13 -0.09 -0.04 -0.28 -0.04 1.21 0.76 2b2cA1 ILE 185 HG23 -0.15 -0.03 -0.17 -0.04 0.93 0.54 2b2cA1 ILE 185 HD13 -0.02 0.02 -0.11 -0.04 0.88 0.74 2b2cA1 ILE 186 H -0.14 0.74 0.41 -0.55 8.25 8.70 2b2cA1 ILE 186 HA -0.06 0.37 1.01 -0.75 4.18 4.75 2b2cA1 ILE 186 HB -0.11 -0.05 0.11 -0.04 1.89 1.79 2b2cA1 ILE 186 HG12 -0.10 0.19 0.04 -0.04 1.49 1.58 2b2cA1 ILE 186 HG13 -0.11 -0.03 -0.34 -0.04 1.21 0.69 2b2cA1 ILE 186 HG23 -0.06 -0.05 -0.26 -0.04 0.93 0.51 2b2cA1 ILE 186 HD13 -0.15 -0.01 -0.07 -0.04 0.88 0.61 2b2cA1 THR 187 H -0.00 0.59 0.34 -0.55 8.28 8.66 2b2cA1 THR 187 HA -0.02 0.28 1.09 -0.75 4.39 4.98 2b2cA1 THR 187 HB 0.02 -0.01 0.04 -0.04 4.32 4.34 2b2cA1 THR 187 HG23 0.05 -0.00 -0.02 -0.04 1.22 1.21 2b2cA1 ASP 188 H -0.00 0.44 0.25 -0.55 8.40 8.54 2b2cA1 ASP 188 HA 0.05 0.05 0.83 -0.75 4.63 4.81 2b2cA1 ASP 188 HB2 0.02 -0.11 0.39 -0.04 2.71 2.97 2b2cA1 ASP 188 HB3 0.05 0.00 0.10 -0.04 2.70 2.81 2b2cA1 SER 189 H 0.02 0.17 0.08 -0.55 8.46 8.18 2b2cA1 SER 189 HA 0.01 0.20 0.42 -0.75 4.49 4.36 2b2cA1 SER 189 HB2 0.06 0.04 0.10 -0.04 3.95 4.10 2b2cA1 SER 189 HB3 0.05 0.04 0.06 -0.04 3.93 4.04 2b2cA1 SER 203 HA 0.15 -0.05 0.21 -0.75 4.49 4.04 2b2cA1 SER 203 HB2 -0.04 0.08 0.04 -0.04 3.95 3.99 2b2cA1 SER 203 HB3 0.03 0.00 -0.05 -0.04 3.93 3.86 2b2cA1 TYR 204 H 0.28 0.18 0.09 -0.55 8.29 8.29 2b2cA1 TYR 204 HA 0.16 0.05 0.41 -0.75 4.56 4.42 2b2cA1 TYR 204 HB2 0.22 0.00 0.11 -0.04 3.06 3.35 2b2cA1 TYR 204 HB3 0.14 0.09 0.16 -0.04 2.98 3.34 2b2cA1 TYR 204 HD2 -0.07 0.01 0.07 -0.04 7.15 7.12 2b2cA1 TYR 204 HE2 -0.26 0.01 -0.04 -0.04 6.85 6.52 2b2cA1 TYR 205 H 0.41 0.43 0.02 -0.55 8.29 8.60 2b2cA1 TYR 205 HA -0.02 0.07 0.42 -0.75 4.56 4.28 2b2cA1 TYR 205 HB2 0.46 0.07 0.03 -0.04 3.06 3.58 2b2cA1 TYR 205 HB3 0.36 0.07 0.02 -0.04 2.98 3.39 2b2cA1 TYR 205 HD2 0.39 0.05 -0.01 -0.04 7.15 7.53 2b2cA1 TYR 205 HE2 0.26 0.01 -0.18 -0.04 6.85 6.90 2b2cA1 GLU 206 H 0.14 0.07 -0.37 -0.55 8.60 7.89 2b2cA1 GLU 206 HA -0.01 0.19 0.67 -0.75 4.29 4.38 2b2cA1 GLU 206 HB2 0.06 0.14 0.13 -0.04 2.09 2.38 2b2cA1 GLU 206 HB3 0.02 0.02 -0.05 -0.04 1.99 1.95 2b2cA1 GLU 206 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 2b2cA1 GLU 206 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.26 2b2cA1 LEU 207 H 0.06 0.24 -0.23 -0.55 8.37 7.90 2b2cA1 LEU 207 HA 0.06 0.08 0.41 -0.75 4.35 4.14 2b2cA1 LEU 207 HB2 0.07 0.05 0.12 -0.04 1.64 1.84 2b2cA1 LEU 207 HB3 0.06 -0.00 -0.10 -0.04 1.64 1.56 2b2cA1 LEU 207 HG 0.17 0.00 -0.09 -0.04 1.64 1.68 2b2cA1 LEU 207 HD13 0.09 0.02 -0.02 -0.04 0.93 0.98 2b2cA1 LEU 207 HD23 0.29 -0.01 0.08 -0.04 0.89 1.21 2b2cA1 LEU 208 H -0.14 0.47 -0.22 -0.55 8.37 7.94 2b2cA1 LEU 208 HA -0.04 0.00 0.27 -0.75 4.35 3.83 2b2cA1 LEU 208 HB2 0.00 0.06 0.01 -0.04 1.64 1.67 2b2cA1 LEU 208 HB3 -0.04 0.01 -0.08 -0.04 1.64 1.49 2b2cA1 LEU 208 HG -0.80 0.19 -0.02 -0.04 1.64 0.97 2b2cA1 LEU 208 HD13 -0.88 -0.03 -0.13 -0.04 0.93 -0.15 2b2cA1 LEU 208 HD23 -0.29 -0.02 -0.09 -0.04 0.89 0.44 2b2cA1 ARG 209 H 0.13 0.33 -0.40 -0.55 8.46 7.96 2b2cA1 ARG 209 HA 0.32 0.00 0.32 -0.75 4.34 4.23 2b2cA1 ARG 209 HB2 -0.41 0.04 0.12 -0.04 1.90 1.61 2b2cA1 ARG 209 HB3 -0.09 0.04 0.16 -0.04 1.80 1.87 2b2cA1 ARG 209 HG2 -0.01 0.00 -0.11 -0.04 1.67 1.52 2b2cA1 ARG 209 HG3 -0.29 0.01 0.00 -0.04 1.67 1.36 2b2cA1 ARG 209 HD2 -0.11 -0.02 0.01 -0.04 3.22 3.06 2b2cA1 ARG 209 HD3 -0.30 0.09 0.03 -0.04 3.22 3.00 2b2cA1 ASP 210 H 0.05 0.49 -0.21 -0.55 8.40 8.17 2b2cA1 ASP 210 HA 0.04 0.07 0.47 -0.75 4.63 4.46 2b2cA1 ASP 210 HB2 0.04 0.07 0.12 -0.04 2.71 2.91 2b2cA1 ASP 210 HB3 0.03 -0.08 0.06 -0.04 2.70 2.67 2b2cA1 ALA 211 H 0.09 0.51 -0.10 -0.55 8.40 8.36 2b2cA1 ALA 211 HA 0.14 0.05 0.60 -0.75 4.34 4.38 2b2cA1 ALA 211 HB3 0.22 -0.01 0.07 -0.04 1.41 1.65 2b2cA1 LEU 212 H 0.13 0.39 -0.34 -0.55 8.37 8.01 2b2cA1 LEU 212 HA 0.16 0.03 0.66 -0.75 4.35 4.44 2b2cA1 LEU 212 HB2 0.15 0.18 0.11 -0.04 1.64 2.03 2b2cA1 LEU 212 HB3 0.11 -0.07 0.06 -0.04 1.64 1.70 2b2cA1 LEU 212 HG 0.13 0.19 -0.08 -0.04 1.64 1.83 2b2cA1 LEU 212 HD13 0.13 -0.05 -0.34 -0.04 0.93 0.62 2b2cA1 LEU 212 HD23 0.06 -0.04 -0.22 -0.04 0.89 0.65 2b2cA1 LYS 213 H 0.07 0.39 0.07 -0.55 8.42 8.40 2b2cA1 LYS 213 HA 0.03 0.12 0.52 -0.75 4.32 4.24 2b2cA1 LYS 213 HB2 0.06 -0.00 -0.10 -0.04 1.87 1.78 2b2cA1 LYS 213 HB3 0.04 -0.23 0.12 -0.04 1.79 1.67 2b2cA1 LYS 213 HG2 -0.01 0.25 -0.18 -0.04 1.46 1.47 2b2cA1 LYS 213 HG3 -0.01 -0.07 -0.72 -0.04 1.46 0.62 2b2cA1 LYS 213 HD2 0.02 -0.10 -0.13 -0.04 1.69 1.44 2b2cA1 LYS 213 HD3 0.02 -0.07 -0.03 -0.04 1.68 1.55 2b2cA1 LYS 213 HE2 -0.07 0.23 -0.08 -0.04 2.99 3.03 2b2cA1 LYS 213 HE3 -0.03 -0.09 0.01 -0.04 2.99 2.84 2b2cA1 GLU 214 H 0.05 0.09 0.12 -0.55 8.60 8.31 2b2cA1 GLU 214 HA 0.06 0.24 0.30 -0.75 4.29 4.13 2b2cA1 GLU 214 HB2 0.03 0.05 0.08 -0.04 2.09 2.21 2b2cA1 GLU 214 HB3 0.03 -0.04 0.13 -0.04 1.99 2.06 2b2cA1 GLU 214 HG2 0.03 0.01 -0.14 -0.04 2.34 2.20 2b2cA1 GLU 214 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 2b2cA1 ASP 215 H 0.08 0.06 -0.04 -0.55 8.40 7.95 2b2cA1 ASP 215 HA 0.06 0.16 0.88 -0.75 4.63 4.98 2b2cA1 ASP 215 HB2 0.00 -0.01 0.06 -0.04 2.71 2.71 2b2cA1 ASP 215 HB3 0.01 -0.02 0.11 -0.04 2.70 2.76 2b2cA1 GLY 216 H 0.12 0.27 -0.48 -0.55 8.43 7.79 2b2cA1 GLY 216 HA2 0.12 0.19 0.49 -0.51 4.01 4.30 2b2cA1 GLY 216 HA3 0.10 0.11 0.27 -0.51 4.01 3.98 2b2cA1 ILE 217 H 0.02 0.54 0.42 -0.55 8.25 8.68 2b2cA1 ILE 217 HA -0.00 0.21 1.07 -0.75 4.18 4.71 2b2cA1 ILE 217 HB 0.04 -0.03 0.15 -0.04 1.89 2.00 2b2cA1 ILE 217 HG12 0.08 -0.01 -0.06 -0.04 1.49 1.45 2b2cA1 ILE 217 HG13 0.25 0.08 -0.12 -0.04 1.21 1.38 2b2cA1 ILE 217 HG23 0.02 0.01 -0.06 -0.04 0.93 0.85 2b2cA1 ILE 217 HD13 0.11 0.00 -0.16 -0.04 0.88 0.80 2b2cA1 LEU 218 H -0.11 0.78 0.41 -0.55 8.37 8.90 2b2cA1 LEU 218 HA -0.07 0.22 1.05 -0.75 4.35 4.81 2b2cA1 LEU 218 HB2 -0.10 0.01 -0.10 -0.04 1.64 1.41 2b2cA1 LEU 218 HB3 -0.30 0.05 0.12 -0.04 1.64 1.46 2b2cA1 LEU 218 HG -0.04 -0.00 -0.11 -0.04 1.64 1.45 2b2cA1 LEU 218 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.74 2b2cA1 LEU 218 HD23 -0.00 -0.01 -0.44 -0.04 0.89 0.40 2b2cA1 SER 219 H -0.05 0.64 0.43 -0.55 8.46 8.93 2b2cA1 SER 219 HA -0.01 0.33 1.10 -0.75 4.49 5.15 2b2cA1 SER 219 HB2 -0.05 0.01 -0.01 -0.04 3.95 3.86 2b2cA1 SER 219 HB3 -0.06 -0.04 0.25 -0.04 3.93 4.03 2b2cA1 SER 220 H 0.05 0.83 0.36 -0.55 8.46 9.16 2b2cA1 SER 220 HA 0.07 0.06 1.07 -0.75 4.49 4.94 2b2cA1 SER 220 HB2 0.18 -0.00 0.03 -0.04 3.95 4.12 2b2cA1 SER 220 HB3 0.21 0.03 0.05 -0.04 3.93 4.18 2b2cA1 GLN 221 H 0.07 0.44 0.34 -0.55 8.47 8.77 2b2cA1 GLN 221 HA 0.01 0.10 0.64 -0.75 4.36 4.36 2b2cA1 GLN 221 HB2 0.02 0.02 0.34 -0.04 2.15 2.48 2b2cA1 GLN 221 HB3 0.03 -0.10 0.29 -0.04 2.02 2.20 2b2cA1 GLN 221 HG2 -0.06 -0.01 -0.05 -0.04 2.40 2.23 2b2cA1 GLN 221 HG3 -0.23 0.08 0.13 -0.04 2.39 2.33 2b2cA1 GLN 221 HE21 -0.18 -0.02 0.04 -0.04 6.97 6.77 2b2cA1 GLN 221 HE22 -0.06 0.08 0.11 -0.04 7.69 7.78 2b2cA1 GLY 222 H -0.20 0.58 0.25 -0.55 8.43 8.52 2b2cA1 GLY 222 HA2 0.12 0.18 0.41 -0.51 4.01 4.21 2b2cA1 GLY 222 HA3 0.02 -0.02 -0.08 -0.51 4.01 3.42 2b2cA1 GLU 223 H 0.04 0.04 -0.07 -0.55 8.60 8.07 2b2cA1 GLU 223 HA 0.28 0.02 0.32 -0.75 4.29 4.15 2b2cA1 GLU 223 HB2 0.23 0.20 -0.01 -0.04 2.09 2.46 2b2cA1 GLU 223 HB3 0.51 -0.14 0.18 -0.04 1.99 2.51 2b2cA1 GLU 223 HG2 0.12 -0.02 -0.24 -0.04 2.34 2.15 2b2cA1 GLU 223 HG3 0.07 0.04 -0.09 -0.04 2.34 2.32 2b2cA1 SER 224 H 0.64 0.15 0.15 -0.55 8.46 8.85 2b2cA1 SER 224 HA 0.14 0.33 0.90 -0.75 4.49 5.11 2b2cA1 SER 224 HB2 0.16 0.18 0.04 -0.04 3.95 4.29 2b2cA1 SER 224 HB3 -0.18 -0.01 0.12 -0.04 3.93 3.83 2b2cA1 VAL 225 H -0.06 0.29 0.11 -0.55 8.24 8.03 2b2cA1 VAL 225 HA -0.02 0.12 0.40 -0.75 4.13 3.88 2b2cA1 VAL 225 HB -0.15 -0.01 0.02 -0.04 2.12 1.94 2b2cA1 VAL 225 HG13 -0.04 0.04 -0.08 -0.04 0.97 0.86 2b2cA1 VAL 225 HG23 -0.47 0.02 -0.05 -0.04 0.95 0.41 2b2cA1 TRP 226 H -0.00 0.07 -0.19 -0.55 7.97 7.29 2b2cA1 TRP 226 HA -0.00 0.13 0.58 -0.75 4.62 4.58 2b2cA1 TRP 226 HB2 -0.06 -0.01 -0.01 -0.04 3.23 3.11 2b2cA1 TRP 226 HB3 -0.06 0.04 0.02 -0.04 3.23 3.19 2b2cA1 TRP 226 HD1 -0.01 -0.02 -0.06 -0.04 7.22 7.09 2b2cA1 TRP 226 HE1 0.04 0.03 -0.05 -0.04 10.20 10.17 2b2cA1 TRP 226 HE3 -0.15 0.04 0.03 -0.04 7.59 7.47 2b2cA1 TRP 226 HZ2 0.09 0.01 -0.03 -0.04 7.44 7.47 2b2cA1 TRP 226 HZ3 -0.33 -0.01 -0.01 -0.04 7.13 6.73 2b2cA1 TRP 226 HH2 0.07 -0.02 -0.02 -0.04 7.19 7.19 2b2cA1 LEU 227 H -0.06 0.09 -0.43 -0.55 8.37 7.42 2b2cA1 LEU 227 HA -0.00 0.28 1.04 -0.75 4.35 4.91 2b2cA1 LEU 227 HB2 -1.04 -0.05 -0.04 -0.04 1.64 0.48 2b2cA1 LEU 227 HB3 -0.15 0.15 0.06 -0.04 1.64 1.67 2b2cA1 LEU 227 HG 0.02 -0.19 -0.40 -0.04 1.64 1.03 2b2cA1 LEU 227 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 2b2cA1 LEU 227 HD23 0.06 0.04 -0.11 -0.04 0.89 0.85 2b2cA1 HIS 228 H -0.10 0.52 0.11 -0.55 8.41 8.40 2b2cA1 HIS 228 HA 0.07 0.23 0.90 -0.75 4.63 5.08 2b2cA1 HIS 228 HB2 0.08 -0.01 0.17 -0.04 3.26 3.46 2b2cA1 HIS 228 HB3 0.08 0.01 0.15 -0.04 3.20 3.40 2b2cA1 HIS 228 HD2 0.11 0.18 -0.23 -0.04 6.97 7.00 2b2cA1 HIS 228 HE1 0.19 -0.00 -0.06 -0.04 7.75 7.83 2b2cA1 LEU 229 H 0.07 0.22 -0.14 -0.55 8.37 7.97 2b2cA1 LEU 229 HA 0.01 0.07 0.45 -0.75 4.35 4.12 2b2cA1 LEU 229 HB2 0.08 0.13 0.08 -0.04 1.64 1.89 2b2cA1 LEU 229 HB3 0.06 0.04 0.04 -0.04 1.64 1.74 2b2cA1 LEU 229 HG 0.01 -0.00 -0.02 -0.04 1.64 1.58 2b2cA1 LEU 229 HD13 -0.06 0.00 0.04 -0.04 0.93 0.87 2b2cA1 LEU 229 HD23 0.18 0.03 -0.04 -0.04 0.89 1.02 2b2cA1 PRO 230 HA 0.04 0.13 0.58 -0.51 4.44 4.69 2b2cA1 PRO 230 HB2 0.04 0.05 -0.04 -0.04 2.28 2.29 2b2cA1 PRO 230 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 2b2cA1 PRO 230 HG2 0.07 -0.00 0.04 -0.04 2.03 2.09 2b2cA1 PRO 230 HG3 0.05 0.09 0.05 -0.04 2.03 2.18 2b2cA1 PRO 230 HD2 0.08 -0.01 0.01 -0.04 3.68 3.72 2b2cA1 PRO 230 HD3 0.05 0.16 0.07 -0.04 3.65 3.89 2b2cA1 LEU 231 H 0.09 0.12 -0.26 -0.55 8.37 7.77 2b2cA1 LEU 231 HA 0.09 0.04 0.56 -0.75 4.35 4.28 2b2cA1 LEU 231 HB2 0.08 -0.01 0.12 -0.04 1.64 1.78 2b2cA1 LEU 231 HB3 0.12 0.16 0.10 -0.04 1.64 1.98 2b2cA1 LEU 231 HG 0.08 -0.04 0.07 -0.04 1.64 1.70 2b2cA1 LEU 231 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 2b2cA1 LEU 231 HD23 0.08 -0.01 -0.13 -0.04 0.89 0.78 2b2cA1 ILE 232 H 0.04 0.50 -0.11 -0.55 8.25 8.13 2b2cA1 ILE 232 HA -0.04 0.02 0.43 -0.75 4.18 3.83 2b2cA1 ILE 232 HB -0.15 0.03 0.13 -0.04 1.89 1.85 2b2cA1 ILE 232 HG12 -0.02 0.16 -0.06 -0.04 1.49 1.54 2b2cA1 ILE 232 HG13 0.06 -0.05 -0.07 -0.04 1.21 1.12 2b2cA1 ILE 232 HG23 -0.78 -0.00 -0.16 -0.04 0.93 -0.05 2b2cA1 ILE 232 HD13 0.01 -0.07 -0.38 -0.04 0.88 0.40 2b2cA1 ALA 233 H -0.04 0.68 0.03 -0.55 8.40 8.53 2b2cA1 ALA 233 HA -0.08 0.06 0.45 -0.75 4.34 4.03 2b2cA1 ALA 233 HB3 0.00 0.02 0.16 -0.04 1.41 1.56 2b2cA1 HIS 234 H 0.13 0.36 -0.42 -0.55 8.41 7.93 2b2cA1 HIS 234 HA 0.05 0.03 0.41 -0.75 4.63 4.36 2b2cA1 HIS 234 HB2 0.06 0.03 0.12 -0.04 3.26 3.43 2b2cA1 HIS 234 HB3 0.07 0.10 0.20 -0.04 3.20 3.53 2b2cA1 HIS 234 HD2 0.26 0.01 -0.09 -0.04 6.97 7.11 2b2cA1 HIS 234 HE1 0.07 -0.02 -0.01 -0.04 7.75 7.75 2b2cA1 LEU 235 H 0.06 0.52 -0.06 -0.55 8.37 8.35 2b2cA1 LEU 235 HA -0.53 -0.05 0.34 -0.75 4.35 3.36 2b2cA1 LEU 235 HB2 0.04 0.02 0.12 -0.04 1.64 1.77 2b2cA1 LEU 235 HB3 -0.08 0.14 0.16 -0.04 1.64 1.81 2b2cA1 LEU 235 HG -0.41 -0.03 -0.19 -0.04 1.64 0.97 2b2cA1 LEU 235 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2b2cA1 LEU 235 HD23 0.03 0.00 -0.10 -0.04 0.89 0.78 2b2cA1 VAL 236 H -0.17 0.67 -0.15 -0.55 8.24 8.05 2b2cA1 VAL 236 HA -0.19 -0.01 0.40 -0.75 4.13 3.58 2b2cA1 VAL 236 HB -0.12 0.12 0.09 -0.04 2.12 2.16 2b2cA1 VAL 236 HG13 -0.05 0.00 -0.18 -0.04 0.97 0.70 2b2cA1 VAL 236 HG23 -0.09 -0.01 -0.09 -0.04 0.95 0.72 2b2cA1 ALA 237 H -0.14 0.45 -0.27 -0.55 8.40 7.90 2b2cA1 ALA 237 HA -0.05 0.03 0.32 -0.75 4.34 3.89 2b2cA1 ALA 237 HB3 -0.04 0.03 0.14 -0.04 1.41 1.50 2b2cA1 PHE 238 H -0.20 0.51 -0.01 -0.55 8.34 8.08 2b2cA1 PHE 238 HA -0.07 0.08 0.56 -0.75 4.62 4.43 2b2cA1 PHE 238 HB2 -0.08 -0.05 0.11 -0.04 3.15 3.09 2b2cA1 PHE 238 HB3 -0.23 0.02 0.09 -0.04 3.06 2.90 2b2cA1 PHE 238 HD2 -0.27 0.00 -0.20 -0.04 7.28 6.78 2b2cA1 PHE 238 HE2 0.05 -0.08 -0.05 -0.04 7.38 7.26 2b2cA1 PHE 238 HZ 0.08 -0.07 -0.02 -0.04 7.32 7.27 2b2cA1 ASN 239 H -0.53 0.47 -0.24 -0.55 8.53 7.68 2b2cA1 ASN 239 HA 0.07 -0.02 0.56 -0.75 4.76 4.62 2b2cA1 ASN 239 HB2 -0.25 0.20 0.11 -0.04 2.88 2.90 2b2cA1 ASN 239 HB3 0.09 -0.03 0.01 -0.04 2.79 2.82 2b2cA1 ASN 239 HD21 -1.50 -0.14 -0.04 -0.04 7.03 5.31 2b2cA1 ASN 239 HD22 -1.19 0.62 0.12 -0.04 7.74 7.25 2b2cA1 ARG 240 H -0.04 0.41 -0.31 -0.55 8.46 7.97 2b2cA1 ARG 240 HA 0.05 0.16 0.48 -0.75 4.34 4.28 2b2cA1 ARG 240 HB2 -0.00 0.16 0.14 -0.04 1.90 2.15 2b2cA1 ARG 240 HB3 0.01 -0.06 0.06 -0.04 1.80 1.78 2b2cA1 ARG 240 HG2 0.02 -0.04 0.03 -0.04 1.67 1.63 2b2cA1 ARG 240 HG3 -0.02 0.20 0.01 -0.04 1.67 1.82 2b2cA1 ARG 240 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2b2cA1 ARG 240 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 2b2cA1 LYS 241 H 0.04 0.21 -0.46 -0.55 8.42 7.66 2b2cA1 LYS 241 HA 0.02 0.05 0.61 -0.75 4.32 4.25 2b2cA1 LYS 241 HB2 0.08 0.30 0.20 -0.04 1.87 2.41 2b2cA1 LYS 241 HB3 0.03 -0.10 0.02 -0.04 1.79 1.70 2b2cA1 LYS 241 HG2 0.05 0.10 0.05 -0.04 1.46 1.62 2b2cA1 LYS 241 HG3 0.04 -0.10 0.03 -0.04 1.46 1.40 2b2cA1 LYS 241 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 2b2cA1 LYS 241 HD3 0.02 0.07 -0.07 -0.04 1.68 1.66 2b2cA1 LYS 241 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 2b2cA1 LYS 241 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 2b2cA1 ILE 242 H 0.04 0.11 -0.21 -0.55 8.25 7.64 2b2cA1 ILE 242 HA -0.12 0.07 0.48 -0.75 4.18 3.85 2b2cA1 ILE 242 HB -0.21 0.02 0.10 -0.04 1.89 1.75 2b2cA1 ILE 242 HG12 0.00 -0.05 -0.09 -0.04 1.49 1.32 2b2cA1 ILE 242 HG13 0.12 0.25 0.06 -0.04 1.21 1.59 2b2cA1 ILE 242 HG23 -0.56 -0.01 -0.11 -0.04 0.93 0.21 2b2cA1 ILE 242 HD13 0.25 -0.05 -0.19 -0.04 0.88 0.85 2b2cA1 PHE 243 H 0.14 0.88 0.18 -0.55 8.34 8.99 2b2cA1 PHE 243 HA 0.03 0.21 0.93 -0.75 4.62 5.04 2b2cA1 PHE 243 HB2 0.01 -0.02 -0.04 -0.04 3.15 3.07 2b2cA1 PHE 243 HB3 0.03 0.17 0.02 -0.04 3.06 3.24 2b2cA1 PHE 243 HD2 0.03 0.07 -0.11 -0.04 7.28 7.22 2b2cA1 PHE 243 HE2 0.12 -0.04 -0.09 -0.04 7.38 7.33 2b2cA1 PHE 243 HZ 0.11 -0.07 -0.09 -0.04 7.32 7.23 2b2cA1 PRO 244 HA 0.06 0.11 0.48 -0.51 4.44 4.58 2b2cA1 PRO 244 HB2 0.05 -0.07 0.01 -0.04 2.28 2.22 2b2cA1 PRO 244 HB3 0.05 -0.03 0.12 -0.04 2.02 2.11 2b2cA1 PRO 244 HG2 0.09 0.02 -0.30 -0.04 2.03 1.80 2b2cA1 PRO 244 HG3 0.07 0.09 0.13 -0.04 2.03 2.28 2b2cA1 PRO 244 HD2 0.24 0.23 0.35 -0.04 3.68 4.46 2b2cA1 PRO 244 HD3 0.09 0.12 0.24 -0.04 3.65 4.06 2b2cA1 ALA 245 H 0.13 0.26 -0.26 -0.55 8.40 7.98 2b2cA1 ALA 245 HA 0.04 0.11 0.60 -0.75 4.34 4.34 2b2cA1 ALA 245 HB3 0.02 0.00 -0.01 -0.04 1.41 1.39 2b2cA1 VAL 246 H 0.03 0.26 0.06 -0.55 8.24 8.04 2b2cA1 VAL 246 HA -0.00 0.21 0.99 -0.75 4.13 4.58 2b2cA1 VAL 246 HB 0.02 0.02 0.05 -0.04 2.12 2.17 2b2cA1 VAL 246 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.74 2b2cA1 VAL 246 HG23 0.08 -0.03 -0.40 -0.04 0.95 0.55 2b2cA1 THR 247 H 0.06 0.71 0.34 -0.55 8.28 8.84 2b2cA1 THR 247 HA 0.11 0.20 0.95 -0.75 4.39 4.90 2b2cA1 THR 247 HB 0.21 0.01 0.01 -0.04 4.32 4.51 2b2cA1 THR 247 HG23 -0.01 -0.00 -0.21 -0.04 1.22 0.96 2b2cA1 TYR 248 H 0.25 0.22 0.12 -0.55 8.29 8.33 2b2cA1 TYR 248 HA 0.03 0.28 1.14 -0.75 4.56 5.26 2b2cA1 TYR 248 HB2 -0.01 -0.03 -0.14 -0.04 3.06 2.83 2b2cA1 TYR 248 HB3 -0.01 -0.00 0.12 -0.04 2.98 3.05 2b2cA1 TYR 248 HD2 -0.06 -0.04 -0.16 -0.04 7.15 6.86 2b2cA1 TYR 248 HE2 -0.08 -0.04 -0.10 -0.04 6.85 6.59 2b2cA1 ALA 249 H -0.33 0.28 0.17 -0.55 8.40 7.98 2b2cA1 ALA 249 HA -0.31 0.27 0.88 -0.75 4.34 4.43 2b2cA1 ALA 249 HB3 -1.46 -0.03 -0.13 -0.04 1.41 -0.25 2b2cA1 GLN 250 H -0.17 0.82 0.36 -0.55 8.47 8.93 2b2cA1 GLN 250 HA -0.22 0.01 0.47 -0.75 4.36 3.86 2b2cA1 GLN 250 HB2 -0.16 0.04 0.04 -0.04 2.15 2.02 2b2cA1 GLN 250 HB3 -0.17 0.03 -0.05 -0.04 2.02 1.79 2b2cA1 GLN 250 HG2 -0.09 -0.08 -0.09 -0.04 2.40 2.09 2b2cA1 GLN 250 HG3 -0.07 0.13 -0.02 -0.04 2.39 2.38 2b2cA1 GLN 250 HE21 -0.01 -0.05 -0.17 -0.04 6.97 6.71 2b2cA1 GLN 250 HE22 -0.14 -0.07 -0.12 -0.04 7.69 7.32 2b2cA1 SER 251 H -0.08 0.60 0.26 -0.55 8.46 8.69 2b2cA1 SER 251 HA 0.12 0.14 0.57 -0.75 4.49 4.56 2b2cA1 SER 251 HB2 0.34 -0.05 0.13 -0.04 3.95 4.32 2b2cA1 SER 251 HB3 0.22 0.06 -0.18 -0.04 3.93 4.00 2b2cA1 ILE 252 H 0.24 0.12 0.15 -0.55 8.25 8.20 2b2cA1 ILE 252 HA 0.09 0.26 0.70 -0.75 4.18 4.47 2b2cA1 ILE 252 HB 0.13 -0.03 0.04 -0.04 1.89 1.99 2b2cA1 ILE 252 HG12 0.28 0.03 0.12 -0.04 1.49 1.88 2b2cA1 ILE 252 HG13 0.46 -0.07 0.07 -0.04 1.21 1.62 2b2cA1 ILE 252 HG23 0.13 0.03 0.05 -0.04 0.93 1.11 2b2cA1 ILE 252 HD13 0.17 0.00 0.00 -0.04 0.88 1.02 2b2cA1 VAL 253 H 0.03 0.70 0.07 -0.55 8.24 8.49 2b2cA1 VAL 253 HA -0.09 -0.01 0.53 -0.75 4.13 3.81 2b2cA1 VAL 253 HB -0.08 -0.00 -0.05 -0.04 2.12 1.95 2b2cA1 VAL 253 HG13 -0.08 -0.06 -0.13 -0.04 0.97 0.66 2b2cA1 VAL 253 HG23 -0.14 0.03 -0.25 -0.04 0.95 0.55 2b2cA1 SER 254 H -0.02 0.11 0.08 -0.55 8.46 8.09 2b2cA1 SER 254 HA -0.03 0.16 0.22 -0.75 4.49 4.08 2b2cA1 SER 254 HB2 0.08 0.06 0.01 -0.04 3.95 4.07 2b2cA1 SER 254 HB3 0.07 0.05 0.08 -0.04 3.93 4.08 2b2cA1 THR 255 H -0.04 -0.00 -0.16 -0.55 8.28 7.53 2b2cA1 THR 255 HA -0.45 0.17 0.33 -0.75 4.39 3.69 2b2cA1 THR 255 HB -0.02 0.03 0.00 -0.04 4.32 4.29 2b2cA1 THR 255 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 2b2cA1 TYR 256 H -0.04 0.19 -0.56 -0.55 8.29 7.32 2b2cA1 TYR 256 HA -0.25 0.19 0.64 -0.75 4.56 4.38 2b2cA1 TYR 256 HB2 -0.19 -0.13 -0.09 -0.04 3.06 2.62 2b2cA1 TYR 256 HB3 -0.17 0.01 -0.17 -0.04 2.98 2.62 2b2cA1 TYR 256 HD2 -0.17 0.01 -0.26 -0.04 7.15 6.70 2b2cA1 TYR 256 HE2 -0.08 0.01 -0.10 -0.04 6.85 6.64 2b2cA1 PRO 257 HA -0.62 0.02 0.50 -0.51 4.44 3.83 2b2cA1 PRO 257 HB2 -0.89 -0.02 0.06 -0.04 2.28 1.39 2b2cA1 PRO 257 HB3 -1.28 0.08 0.02 -0.04 2.02 0.80 2b2cA1 PRO 257 HG2 -1.77 0.06 0.06 -0.04 2.03 0.34 2b2cA1 PRO 257 HG3 -1.72 0.09 0.07 -0.04 2.03 0.43 2b2cA1 PRO 257 HD2 -1.68 0.05 0.18 -0.04 3.68 2.18 2b2cA1 PRO 257 HD3 -0.64 0.22 0.17 -0.04 3.65 3.36 2b2cA1 SER 258 H -0.32 0.17 0.17 -0.55 8.46 7.93 2b2cA1 SER 258 HA -0.20 0.03 0.32 -0.75 4.49 3.88 2b2cA1 SER 258 HB2 -0.03 0.19 -0.26 -0.04 3.95 3.80 2b2cA1 SER 258 HB3 -0.08 -0.04 0.10 -0.04 3.93 3.86 2b2cA1 GLY 259 H -0.11 0.33 -1.03 -0.55 8.43 7.07 2b2cA1 GLY 259 HA2 -0.03 0.25 0.25 -0.51 4.01 3.97 2b2cA1 GLY 259 HA3 -0.00 0.02 0.11 -0.51 4.01 3.63 2b2cA1 SER 260 H 0.24 0.21 -0.24 -0.55 8.46 8.13 2b2cA1 SER 260 HA 0.05 0.05 0.38 -0.75 4.49 4.21 2b2cA1 SER 260 HB2 0.04 0.15 -0.06 -0.04 3.95 4.03 2b2cA1 SER 260 HB3 0.20 -0.00 -0.11 -0.04 3.93 3.98 2b2cA1 MET 261 H -0.18 0.21 0.08 -0.55 8.47 8.02 2b2cA1 MET 261 HA -0.35 0.16 0.82 -0.75 4.52 4.40 2b2cA1 MET 261 HB2 -0.87 -0.10 0.03 -0.04 2.15 1.17 2b2cA1 MET 261 HB3 -0.59 -0.02 0.02 -0.04 2.03 1.40 2b2cA1 MET 261 HG2 -0.73 0.31 0.10 -0.04 2.63 2.27 2b2cA1 MET 261 HG3 -1.05 -0.06 0.07 -0.04 2.56 1.48 2b2cA1 MET 261 HE3 -1.24 -0.02 -0.02 -0.04 2.10 0.78 2b2cA1 GLY 262 H -0.31 0.40 0.16 -0.55 8.43 8.13 2b2cA1 GLY 262 HA2 -0.60 0.16 0.93 -0.51 4.01 3.98 2b2cA1 GLY 262 HA3 -0.30 0.16 0.28 -0.51 4.01 3.64 2b2cA1 TYR 263 H -0.83 0.76 0.25 -0.55 8.29 7.91 2b2cA1 TYR 263 HA -0.19 0.11 0.87 -0.75 4.56 4.59 2b2cA1 TYR 263 HB2 -0.31 0.01 -0.07 -0.04 3.06 2.64 2b2cA1 TYR 263 HB3 -0.17 0.05 -0.07 -0.04 2.98 2.75 2b2cA1 TYR 263 HD2 -0.21 0.03 -0.27 -0.04 7.15 6.66 2b2cA1 TYR 263 HE2 -0.08 -0.05 -0.17 -0.04 6.85 6.50 2b2cA1 LEU 264 H 0.02 0.68 0.28 -0.55 8.37 8.81 2b2cA1 LEU 264 HA 0.08 0.18 0.72 -0.75 4.35 4.58 2b2cA1 LEU 264 HB2 0.12 -0.03 0.00 -0.04 1.64 1.69 2b2cA1 LEU 264 HB3 0.08 -0.10 0.11 -0.04 1.64 1.69 2b2cA1 LEU 264 HG -0.01 -0.04 -0.12 -0.04 1.64 1.43 2b2cA1 LEU 264 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.63 2b2cA1 LEU 264 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 2b2cA1 ILE 265 H 0.06 0.60 0.33 -0.55 8.25 8.68 2b2cA1 ILE 265 HA -0.01 0.36 1.03 -0.75 4.18 4.81 2b2cA1 ILE 265 HB 0.19 -0.02 0.08 -0.04 1.89 2.10 2b2cA1 ILE 265 HG12 0.02 0.08 -0.23 -0.04 1.49 1.32 2b2cA1 ILE 265 HG13 0.03 -0.01 -0.43 -0.04 1.21 0.76 2b2cA1 ILE 265 HG23 0.08 0.02 -0.16 -0.04 0.93 0.83 2b2cA1 ILE 265 HD13 0.11 -0.00 -0.19 -0.04 0.88 0.76 2b2cA1 CYS 266 H -0.16 0.45 0.32 -0.55 8.50 8.56 2b2cA1 CYS 266 HA -0.15 0.36 1.12 -0.75 4.58 5.16 2b2cA1 CYS 266 HB2 -1.11 -0.07 0.00 -0.04 2.97 1.75 2b2cA1 CYS 266 HB3 -0.88 0.10 0.04 -0.04 2.97 2.19 2b2cA1 ALA 267 H -0.05 0.63 0.32 -0.55 8.40 8.75 2b2cA1 ALA 267 HA -0.01 0.21 1.04 -0.75 4.34 4.83 2b2cA1 ALA 267 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.39 2b2cA1 LYS 268 H 0.11 0.62 0.20 -0.55 8.42 8.79 2b2cA1 LYS 268 HA 0.25 0.10 0.66 -0.75 4.32 4.58 2b2cA1 LYS 268 HB2 0.12 -0.06 0.06 -0.04 1.87 1.94 2b2cA1 LYS 268 HB3 0.12 -0.01 0.09 -0.04 1.79 1.94 2b2cA1 LYS 268 HG2 0.33 -0.04 0.01 -0.04 1.46 1.72 2b2cA1 LYS 268 HG3 0.23 -0.00 -0.03 -0.04 1.46 1.62 2b2cA1 LYS 268 HD2 0.17 -0.01 0.05 -0.04 1.69 1.86 2b2cA1 LYS 268 HD3 0.12 0.21 0.07 -0.04 1.68 2.04 2b2cA1 LYS 268 HE2 0.08 -0.13 0.03 -0.04 2.99 2.94 2b2cA1 LYS 268 HE3 0.10 -0.10 0.04 -0.04 2.99 2.98 2b2cA1 ASN 269 H 0.07 0.08 0.02 -0.55 8.53 8.15 2b2cA1 ASN 269 HA 0.04 0.11 0.80 -0.75 4.76 4.96 2b2cA1 ASN 269 HB2 0.03 0.14 0.17 -0.04 2.88 3.18 2b2cA1 ASN 269 HB3 0.03 0.02 0.19 -0.04 2.79 2.98 2b2cA1 ASN 269 HD21 -0.00 0.02 -0.07 -0.04 7.03 6.94 2b2cA1 ASN 269 HD22 -0.01 0.07 -0.01 -0.04 7.74 7.76 2b2cA1 ALA 270 H 0.03 0.18 0.18 -0.55 8.40 8.24 2b2cA1 ALA 270 HA 0.03 0.17 0.18 -0.75 4.34 3.96 2b2cA1 ALA 270 HB3 0.02 0.01 0.10 -0.04 1.41 1.51 2b2cA1 ASN 271 H 0.01 -0.07 -0.56 -0.55 8.53 7.36 2b2cA1 ASN 271 HA -0.00 0.20 0.65 -0.75 4.76 4.85 2b2cA1 ASN 271 HB2 -0.00 -0.04 -0.05 -0.04 2.88 2.75 2b2cA1 ASN 271 HB3 -0.01 0.00 0.02 -0.04 2.79 2.77 2b2cA1 ASN 271 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 2b2cA1 ASN 271 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.67 2b2cA1 ARG 272 H 0.01 0.25 -0.23 -0.55 8.46 7.94 2b2cA1 ARG 272 HA -0.01 0.05 0.52 -0.75 4.34 4.14 2b2cA1 ARG 272 HB2 0.01 -0.10 0.09 -0.04 1.90 1.86 2b2cA1 ARG 272 HB3 0.01 0.07 0.07 -0.04 1.80 1.92 2b2cA1 ARG 272 HG2 0.03 0.00 -0.09 -0.04 1.67 1.57 2b2cA1 ARG 272 HG3 0.01 -0.06 -0.31 -0.04 1.67 1.27 2b2cA1 ARG 272 HD2 -0.00 0.26 -0.08 -0.04 3.22 3.36 2b2cA1 ARG 272 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.15 2b2cA1 ASP 273 H -0.03 0.24 0.13 -0.55 8.40 8.19 2b2cA1 ASP 273 HA -0.05 0.13 0.68 -0.75 4.63 4.64 2b2cA1 ASP 273 HB2 -0.04 0.08 0.07 -0.04 2.71 2.77 2b2cA1 ASP 273 HB3 -0.05 0.05 0.21 -0.04 2.70 2.87 2b2cA1 VAL 274 H -0.06 0.24 -0.16 -0.55 8.24 7.71 2b2cA1 VAL 274 HA 0.03 0.17 0.25 -0.75 4.13 3.82 2b2cA1 VAL 274 HB 0.10 0.01 -0.05 -0.04 2.12 2.14 2b2cA1 VAL 274 HG13 0.02 0.02 -0.20 -0.04 0.97 0.77 2b2cA1 VAL 274 HG23 -0.07 0.00 -0.28 -0.04 0.95 0.56 2b2cA1 THR 275 H -0.20 -0.00 -0.60 -0.55 8.28 6.93 2b2cA1 THR 275 HA -0.50 0.17 0.45 -0.75 4.39 3.76 2b2cA1 THR 275 HB -0.47 0.04 0.06 -0.04 4.32 3.92 2b2cA1 THR 275 HG23 -1.28 -0.01 -0.12 -0.04 1.22 -0.24 2b2cA1 THR 276 H -0.11 0.32 -0.30 -0.55 8.28 7.64 2b2cA1 THR 276 HA -0.19 0.12 0.51 -0.75 4.39 4.07 2b2cA1 THR 276 HB -0.09 0.05 0.01 -0.04 4.32 4.25 2b2cA1 THR 276 HG23 -0.07 -0.04 -0.09 -0.04 1.22 0.97 2b2cA1 PRO 277 HA -0.04 0.10 0.30 -0.51 4.44 4.30 2b2cA1 PRO 277 HB2 -0.03 0.18 -0.15 -0.04 2.28 2.23 2b2cA1 PRO 277 HB3 -0.06 -0.03 -0.07 -0.04 2.02 1.81 2b2cA1 PRO 277 HG2 -0.18 -0.04 -0.10 -0.04 2.03 1.67 2b2cA1 PRO 277 HG3 -0.28 -0.11 0.01 -0.04 2.03 1.60 2b2cA1 PRO 277 HD2 -0.32 0.06 0.09 -0.04 3.68 3.47 2b2cA1 PRO 277 HD3 -1.36 0.13 -0.12 -0.04 3.65 2.27 2b2cA1 ALA 278 H 0.08 0.62 0.34 -0.55 8.40 8.89 2b2cA1 ALA 278 HA 0.00 0.01 0.44 -0.75 4.34 4.04 2b2cA1 ALA 278 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 2b2cA1 ARG 279 H 0.11 0.22 0.04 -0.55 8.46 8.28 2b2cA1 ARG 279 HA 0.01 0.20 0.84 -0.75 4.34 4.63 2b2cA1 ARG 279 HB2 0.10 0.02 0.02 -0.04 1.90 2.00 2b2cA1 ARG 279 HB3 0.04 -0.07 -0.03 -0.04 1.80 1.69 2b2cA1 ARG 279 HG2 0.02 0.02 0.04 -0.04 1.67 1.71 2b2cA1 ARG 279 HG3 0.03 0.05 -0.18 -0.04 1.67 1.53 2b2cA1 ARG 279 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.17 2b2cA1 ARG 279 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.15 2b2cA1 THR 280 H -0.02 0.16 0.08 -0.55 8.28 7.95 2b2cA1 THR 280 HA -0.09 0.11 0.73 -0.75 4.39 4.38 2b2cA1 THR 280 HB -0.07 0.12 -0.10 -0.04 4.32 4.23 2b2cA1 THR 280 HG23 -0.03 0.00 0.07 -0.04 1.22 1.21 2b2cA1 LEU 281 H -0.15 0.11 0.17 -0.55 8.37 7.94 2b2cA1 LEU 281 HA -0.06 0.06 0.38 -0.75 4.35 3.97 2b2cA1 LEU 281 HB2 -0.16 -0.16 0.12 -0.04 1.64 1.40 2b2cA1 LEU 281 HB3 -0.10 0.03 -0.05 -0.04 1.64 1.47 2b2cA1 LEU 281 HG -0.43 0.06 0.05 -0.04 1.64 1.28 2b2cA1 LEU 281 HD13 -0.37 -0.01 -0.07 -0.04 0.93 0.44 2b2cA1 LEU 281 HD23 -0.06 0.02 -0.09 -0.04 0.89 0.72 2b2cA1 THR 282 H -0.04 0.10 0.22 -0.55 8.28 8.01 2b2cA1 THR 282 HA -0.04 0.25 0.77 -0.75 4.39 4.61 2b2cA1 THR 282 HB -0.03 -0.07 0.18 -0.04 4.32 4.36 2b2cA1 THR 282 HG23 -0.02 0.07 0.06 -0.04 1.22 1.28 2b2cA1 ALA 283 H -0.03 0.22 0.18 -0.55 8.40 8.22 2b2cA1 ALA 283 HA -0.04 0.11 0.35 -0.75 4.34 4.01 2b2cA1 ALA 283 HB3 -0.03 0.04 0.13 -0.04 1.41 1.50 2b2cA1 GLU 284 H -0.02 0.05 -0.22 -0.55 8.60 7.86 2b2cA1 GLU 284 HA -0.02 0.15 0.59 -0.75 4.29 4.26 2b2cA1 GLU 284 HB2 -0.01 0.04 -0.06 -0.04 2.09 2.02 2b2cA1 GLU 284 HB3 -0.01 0.07 0.06 -0.04 1.99 2.07 2b2cA1 GLU 284 HG2 -0.02 0.04 -0.01 -0.04 2.34 2.31 2b2cA1 GLU 284 HG3 -0.02 -0.12 0.06 -0.04 2.34 2.22 2b2cA1 GLN 285 H -0.02 0.08 -0.13 -0.55 8.47 7.85 2b2cA1 GLN 285 HA -0.01 0.14 0.55 -0.75 4.36 4.29 2b2cA1 GLN 285 HB2 -0.03 -0.03 0.16 -0.04 2.15 2.22 2b2cA1 GLN 285 HB3 -0.00 0.11 0.04 -0.04 2.02 2.13 2b2cA1 GLN 285 HG2 -0.00 0.09 0.04 -0.04 2.40 2.49 2b2cA1 GLN 285 HG3 -0.01 -0.12 0.08 -0.04 2.39 2.30 2b2cA1 GLN 285 HE21 0.03 0.07 -0.03 -0.04 6.97 7.00 2b2cA1 GLN 285 HE22 0.02 0.05 0.01 -0.04 7.69 7.72 2b2cA1 ILE 286 H -0.03 0.35 -0.27 -0.55 8.25 7.74 2b2cA1 ILE 286 HA -0.02 0.09 0.39 -0.75 4.18 3.88 2b2cA1 ILE 286 HB -0.04 0.12 0.08 -0.04 1.89 2.02 2b2cA1 ILE 286 HG12 -0.06 -0.00 -0.02 -0.04 1.49 1.36 2b2cA1 ILE 286 HG13 -0.06 0.02 -0.11 -0.04 1.21 1.02 2b2cA1 ILE 286 HG23 -0.03 0.01 -0.12 -0.04 0.93 0.75 2b2cA1 ILE 286 HD13 -0.07 -0.03 -0.14 -0.04 0.88 0.60 2b2cA1 LYS 287 H -0.02 0.25 -0.11 -0.55 8.42 7.99 2b2cA1 LYS 287 HA -0.02 0.06 0.43 -0.75 4.32 4.04 2b2cA1 LYS 287 HB2 -0.03 0.05 0.16 -0.04 1.87 2.01 2b2cA1 LYS 287 HB3 -0.02 0.01 0.13 -0.04 1.79 1.87 2b2cA1 LYS 287 HG2 -0.02 0.01 -0.07 -0.04 1.46 1.34 2b2cA1 LYS 287 HG3 -0.03 -0.00 0.08 -0.04 1.46 1.47 2b2cA1 LYS 287 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2b2cA1 LYS 287 HD3 -0.03 0.01 0.03 -0.04 1.68 1.64 2b2cA1 LYS 287 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 2b2cA1 LYS 287 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.92 2b2cA1 ALA 288 H -0.02 0.51 -0.17 -0.55 8.40 8.18 2b2cA1 ALA 288 HA -0.01 0.00 0.48 -0.75 4.34 4.06 2b2cA1 ALA 288 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2b2cA1 LEU 289 H -0.01 0.27 -0.56 -0.55 8.37 7.52 2b2cA1 LEU 289 HA -0.02 0.14 0.48 -0.75 4.35 4.19 2b2cA1 LEU 289 HB2 -0.01 0.07 0.15 -0.04 1.64 1.81 2b2cA1 LEU 289 HB3 -0.03 -0.07 0.08 -0.04 1.64 1.59 2b2cA1 LEU 289 HG -0.01 -0.01 -0.01 -0.04 1.64 1.57 2b2cA1 LEU 289 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.85 2b2cA1 LEU 289 HD23 -0.08 0.01 0.03 -0.04 0.89 0.82 2b2cA1 ASN 290 H -0.01 0.37 -0.53 -0.55 8.53 7.80 2b2cA1 ASN 290 HA -0.03 0.02 0.27 -0.75 4.76 4.26 2b2cA1 ASN 290 HB2 -0.02 0.05 -0.01 -0.04 2.88 2.86 2b2cA1 ASN 290 HB3 -0.01 0.07 0.16 -0.04 2.79 2.96 2b2cA1 ASN 290 HD21 -0.04 -0.06 0.01 -0.04 7.03 6.90 2b2cA1 ASN 290 HD22 -0.02 0.02 0.03 -0.04 7.74 7.74 2b2cA1 LEU 291 H -0.00 0.36 -0.12 -0.55 8.37 8.06 2b2cA1 LEU 291 HA 0.07 0.07 0.79 -0.75 4.35 4.52 2b2cA1 LEU 291 HB2 0.04 0.00 0.06 -0.04 1.64 1.70 2b2cA1 LEU 291 HB3 0.14 -0.09 -0.00 -0.04 1.64 1.64 2b2cA1 LEU 291 HG 0.02 0.09 -0.17 -0.04 1.64 1.54 2b2cA1 LEU 291 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.87 2b2cA1 LEU 291 HD23 0.13 0.00 -0.04 -0.04 0.89 0.95 2b2cA1 ARG 292 H 0.02 0.03 0.16 -0.55 8.46 8.11 2b2cA1 ARG 292 HA -0.13 0.24 0.77 -0.75 4.34 4.46 2b2cA1 ARG 292 HB2 -0.93 -0.09 0.03 -0.04 1.90 0.86 2b2cA1 ARG 292 HB3 -0.78 -0.00 0.01 -0.04 1.80 0.99 2b2cA1 ARG 292 HG2 -0.21 0.05 -0.40 -0.04 1.67 1.08 2b2cA1 ARG 292 HG3 -0.44 0.02 -0.06 -0.04 1.67 1.15 2b2cA1 ARG 292 HD2 -0.39 -0.03 -0.03 -0.04 3.22 2.73 2b2cA1 ARG 292 HD3 -0.23 0.01 -0.04 -0.04 3.22 2.92 2b2cA1 PHE 293 H 0.32 -0.08 0.09 -0.55 8.34 8.11 2b2cA1 PHE 293 HA 0.17 0.28 0.98 -0.75 4.62 5.29 2b2cA1 PHE 293 HB2 0.56 -0.11 -0.07 -0.04 3.15 3.49 2b2cA1 PHE 293 HB3 0.26 0.03 0.07 -0.04 3.06 3.38 2b2cA1 PHE 293 HD2 0.20 -0.02 -0.16 -0.04 7.28 7.26 2b2cA1 PHE 293 HE2 0.07 0.01 -0.03 -0.04 7.38 7.38 2b2cA1 PHE 293 HZ 0.06 -0.09 0.06 -0.04 7.32 7.31 2b2cA1 TYR 294 H 0.38 -0.04 0.04 -0.55 8.29 8.12 2b2cA1 TYR 294 HA 0.18 0.10 0.17 -0.75 4.56 4.26 2b2cA1 TYR 294 HB2 0.24 -0.02 -0.16 -0.04 3.06 3.07 2b2cA1 TYR 294 HB3 0.22 -0.01 0.00 -0.04 2.98 3.16 2b2cA1 TYR 294 HD2 0.02 -0.03 -0.29 -0.04 7.15 6.80 2b2cA1 TYR 294 HE2 -0.29 0.03 -0.17 -0.04 6.85 6.37 2b2cA1 ASN 295 H -0.79 0.26 0.17 -0.55 8.53 7.62 2b2cA1 ASN 295 HA -0.32 0.15 0.20 -0.75 4.76 4.04 2b2cA1 ASN 295 HB2 -0.16 -0.07 0.16 -0.04 2.88 2.77 2b2cA1 ASN 295 HB3 -0.12 0.31 0.06 -0.04 2.79 3.00 2b2cA1 ASN 295 HD21 -0.12 0.01 -0.09 -0.04 7.03 6.80 2b2cA1 ASN 295 HD22 -0.10 0.11 -0.14 -0.04 7.74 7.57 2b2cA1 SER 296 H -0.22 0.21 0.14 -0.55 8.46 8.04 2b2cA1 SER 296 HA -0.18 0.17 0.26 -0.75 4.49 3.98 2b2cA1 SER 296 HB2 -0.12 0.01 0.14 -0.04 3.95 3.93 2b2cA1 SER 296 HB3 -0.13 0.14 0.06 -0.04 3.93 3.96 2b2cA1 GLU 297 H -0.13 0.05 -0.11 -0.55 8.60 7.85 2b2cA1 GLU 297 HA -0.06 0.13 0.32 -0.75 4.29 3.93 2b2cA1 GLU 297 HB2 -0.09 -0.05 0.06 -0.04 2.09 1.97 2b2cA1 GLU 297 HB3 -0.05 0.06 0.00 -0.04 1.99 1.96 2b2cA1 GLU 297 HG2 -0.06 0.03 0.01 -0.04 2.34 2.29 2b2cA1 GLU 297 HG3 -0.05 0.06 0.01 -0.04 2.34 2.32 2b2cA1 VAL 298 H -0.15 -0.01 -0.23 -0.55 8.24 7.30 2b2cA1 VAL 298 HA -0.05 0.04 0.35 -0.75 4.13 3.71 2b2cA1 VAL 298 HB -0.25 -0.17 0.11 -0.04 2.12 1.77 2b2cA1 VAL 298 HG13 0.01 0.04 -0.18 -0.04 0.97 0.79 2b2cA1 VAL 298 HG23 -0.17 0.04 0.01 -0.04 0.95 0.79 2b2cA1 HIS 299 H -0.27 0.77 -0.09 -0.55 8.41 8.27 2b2cA1 HIS 299 HA 0.08 -0.06 0.34 -0.75 4.63 4.25 2b2cA1 HIS 299 HB2 -0.28 -0.09 0.03 -0.04 3.26 2.89 2b2cA1 HIS 299 HB3 -0.04 0.24 0.21 -0.04 3.20 3.56 2b2cA1 HIS 299 HD2 0.25 0.08 -0.61 -0.04 6.97 6.64 2b2cA1 HIS 299 HE1 0.24 0.11 -0.07 -0.04 7.75 7.99 2b2cA1 LYS 300 H 0.15 0.41 -0.07 -0.55 8.42 8.36 2b2cA1 LYS 300 HA 0.29 0.21 0.41 -0.75 4.32 4.47 2b2cA1 LYS 300 HB2 0.03 0.05 0.21 -0.04 1.87 2.11 2b2cA1 LYS 300 HB3 0.05 -0.06 0.06 -0.04 1.79 1.80 2b2cA1 LYS 300 HG2 -0.02 0.25 0.20 -0.04 1.46 1.86 2b2cA1 LYS 300 HG3 -0.02 -0.12 0.05 -0.04 1.46 1.33 2b2cA1 LYS 300 HD2 0.02 -0.09 -0.07 -0.04 1.69 1.51 2b2cA1 LYS 300 HD3 0.06 -0.00 0.08 -0.04 1.68 1.77 2b2cA1 LYS 300 HE2 -0.03 -0.06 -0.06 -0.04 2.99 2.81 2b2cA1 LYS 300 HE3 -0.05 0.11 -0.14 -0.04 2.99 2.86 2b2cA1 ALA 301 H 0.07 0.47 -0.01 -0.55 8.40 8.39 2b2cA1 ALA 301 HA 0.08 0.02 0.54 -0.75 4.34 4.23 2b2cA1 ALA 301 HB3 0.02 -0.02 0.10 -0.04 1.41 1.47 2b2cA1 ALA 302 H 0.08 0.60 -0.16 -0.55 8.40 8.38 2b2cA1 ALA 302 HA -0.01 0.07 0.50 -0.75 4.34 4.15 2b2cA1 ALA 302 HB3 -0.11 0.01 0.09 -0.04 1.41 1.35 2b2cA1 PHE 303 H 0.28 0.36 -0.55 -0.55 8.34 7.87 2b2cA1 PHE 303 HA 0.02 0.13 0.82 -0.75 4.62 4.83 2b2cA1 PHE 303 HB2 0.04 0.21 0.06 -0.04 3.15 3.42 2b2cA1 PHE 303 HB3 0.03 -0.07 0.07 -0.04 3.06 3.05 2b2cA1 PHE 303 HD2 0.06 0.10 -0.12 -0.04 7.28 7.28 2b2cA1 PHE 303 HE2 0.01 0.01 -0.19 -0.04 7.38 7.17 2b2cA1 PHE 303 HZ 0.00 0.03 -0.21 -0.04 7.32 7.10 2b2cA1 VAL 304 H 0.10 0.57 -0.13 -0.55 8.24 8.23 2b2cA1 VAL 304 HA 0.06 0.05 0.73 -0.75 4.13 4.22 2b2cA1 VAL 304 HB 0.04 0.08 0.26 -0.04 2.12 2.45 2b2cA1 VAL 304 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.83 2b2cA1 VAL 304 HG23 0.06 -0.00 0.05 -0.04 0.95 1.01 2b2cA1 LEU 305 H 0.02 0.20 0.12 -0.55 8.37 8.16 2b2cA1 LEU 305 HA -0.06 0.14 0.59 -0.75 4.35 4.27 2b2cA1 LEU 305 HB2 -0.04 -0.03 0.05 -0.04 1.64 1.58 2b2cA1 LEU 305 HB3 -0.12 -0.08 -0.05 -0.04 1.64 1.35 2b2cA1 LEU 305 HG 0.06 0.14 -0.11 -0.04 1.64 1.69 2b2cA1 LEU 305 HD13 0.06 0.02 -0.02 -0.04 0.93 0.95 2b2cA1 LEU 305 HD23 0.04 0.03 -0.10 -0.04 0.89 0.82 2b2cA1 PRO 306 HA -0.09 0.09 0.49 -0.51 4.44 4.42 2b2cA1 PRO 306 HB2 -0.73 -0.17 -0.04 -0.04 2.28 1.31 2b2cA1 PRO 306 HB3 -0.14 0.02 0.09 -0.04 2.02 1.94 2b2cA1 PRO 306 HG2 -0.30 0.02 0.03 -0.04 2.03 1.74 2b2cA1 PRO 306 HG3 -0.10 0.09 0.06 -0.04 2.03 2.04 2b2cA1 PRO 306 HD2 -0.25 0.08 0.17 -0.04 3.68 3.64 2b2cA1 PRO 306 HD3 -0.11 0.36 0.20 -0.04 3.65 4.07 2b2cA1 GLN 307 H -0.03 0.15 0.14 -0.55 8.47 8.18 2b2cA1 GLN 307 HA -0.05 0.17 0.23 -0.75 4.36 3.95 2b2cA1 GLN 307 HB2 0.02 0.03 0.16 -0.04 2.15 2.32 2b2cA1 GLN 307 HB3 0.07 -0.03 0.12 -0.04 2.02 2.13 2b2cA1 GLN 307 HG2 0.03 0.01 0.01 -0.04 2.40 2.41 2b2cA1 GLN 307 HG3 0.03 -0.01 -0.09 -0.04 2.39 2.28 2b2cA1 GLN 307 HE21 -0.00 0.07 -0.01 -0.04 6.97 6.98 2b2cA1 GLN 307 HE22 0.01 -0.04 0.03 -0.04 7.69 7.65 2b2cA1 PHE 308 H 0.02 0.08 -0.10 -0.55 8.34 7.79 2b2cA1 PHE 308 HA -0.01 0.07 0.20 -0.75 4.62 4.12 2b2cA1 PHE 308 HB2 -0.01 0.05 0.05 -0.04 3.15 3.20 2b2cA1 PHE 308 HB3 0.00 -0.01 0.07 -0.04 3.06 3.09 2b2cA1 PHE 308 HD2 -0.05 -0.01 -0.14 -0.04 7.28 7.05 2b2cA1 PHE 308 HE2 -0.27 0.10 -0.08 -0.04 7.38 7.09 2b2cA1 PHE 308 HZ -1.25 -0.02 -0.13 -0.04 7.32 5.88 2b2cA1 VAL 309 H -1.15 0.03 -0.38 -0.55 8.24 6.20 2b2cA1 VAL 309 HA -0.27 0.06 0.60 -0.75 4.13 3.77 2b2cA1 VAL 309 HB -0.40 0.11 -0.01 -0.04 2.12 1.77 2b2cA1 VAL 309 HG13 -0.18 0.02 -0.09 -0.04 0.97 0.68 2b2cA1 VAL 309 HG23 -0.97 -0.04 -0.03 -0.04 0.95 -0.13 2b2cA1 LYS 310 H -0.20 0.48 -0.20 -0.55 8.42 7.95 2b2cA1 LYS 310 HA -0.07 0.09 0.34 -0.75 4.32 3.93 2b2cA1 LYS 310 HB2 -0.07 0.09 -0.05 -0.04 1.87 1.80 2b2cA1 LYS 310 HB3 -0.04 -0.04 -0.03 -0.04 1.79 1.64 2b2cA1 LYS 310 HG2 -0.02 0.02 0.05 -0.04 1.46 1.47 2b2cA1 LYS 310 HG3 -0.02 0.01 0.04 -0.04 1.46 1.45 2b2cA1 LYS 310 HD2 -0.00 0.00 0.03 -0.04 1.69 1.67 2b2cA1 LYS 310 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.65 2b2cA1 LYS 310 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 2b2cA1 LYS 310 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2b2cA1 ASN 311 H -0.05 0.41 -0.21 -0.55 8.53 8.13 2b2cA1 ASN 311 HA -0.01 0.03 0.32 -0.75 4.76 4.35 2b2cA1 ASN 311 HB2 0.03 0.06 0.13 -0.04 2.88 3.06 2b2cA1 ASN 311 HB3 0.02 -0.03 -0.03 -0.04 2.79 2.70 2b2cA1 ASN 311 HD21 0.05 -0.06 -0.09 -0.04 7.03 6.88 2b2cA1 ASN 311 HD22 0.06 -0.02 -0.05 -0.04 7.74 7.70 2b2cA1 ALA 312 H -0.01 0.32 -0.14 -0.55 8.40 8.03 2b2cA1 ALA 312 HA 0.00 -0.01 0.25 -0.75 4.34 3.83 2b2cA1 ALA 312 HB3 -0.00 -0.00 0.10 -0.04 1.41 1.46 2b2cA1 LEU 313 H -0.04 0.30 -0.96 -0.55 8.37 7.12 2b2cA1 LEU 313 HA -0.05 0.14 0.91 -0.75 4.35 4.60 2b2cA1 LEU 313 HB2 -0.05 0.05 0.15 -0.04 1.64 1.75 2b2cA1 LEU 313 HB3 -0.05 -0.04 0.11 -0.04 1.64 1.62 2b2cA1 LEU 313 HG -0.13 0.19 -0.14 -0.04 1.64 1.52 2b2cA1 LEU 313 HD13 -0.20 -0.03 -0.06 -0.04 0.93 0.59 2b2cA1 LEU 313 HD23 -0.15 0.04 -0.25 -0.04 0.89 0.48 2b2cA1 GLU 314 H -0.01 0.18 -0.24 -0.55 8.60 7.99 2b2cA1 GLU 314 HA -0.01 0.21 0.66 -0.75 4.29 4.40 2b2cA1 GLU 314 HB2 -0.00 0.07 0.05 -0.04 2.09 2.17 2b2cA1 GLU 314 HB3 -0.00 -0.09 0.07 -0.04 1.99 1.93 2b2cA1 GLU 314 HG2 -0.00 -0.05 0.01 -0.04 2.34 2.26 2b2cA1 GLU 314 HG3 -0.01 0.20 -0.49 -0.04 2.34 2.00