============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 2 0.840 -22.548 14.966 30.202 -99.200 -91.000 PHE 3 1.000 -12.484 11.244 28.694 -99.200 -91.000 HIS 6 0.900 -19.009 16.455 21.483 -99.200 -91.000 TRP 12 1.040 -15.867 7.256 5.794 -99.200 -91.000 TRP6 12 1.020 -17.217 6.052 7.318 -99.200 -91.000 PHE 14 1.000 -15.657 -1.126 -1.305 -99.200 -91.000 TRP 19 1.040 -15.057 -6.183 -2.470 -99.200 -91.000 TRP6 19 1.020 -17.378 -6.269 -1.952 -99.200 -91.000 TRP 26 1.040 -21.639 -12.113 -2.550 -99.200 -91.000 TRP6 26 1.020 -22.021 -9.802 -2.770 -99.200 -91.000 PHE 44 1.000 -29.471 -4.395 -7.161 -99.200 -91.000 PHE 46 1.000 -25.684 -7.812 -16.122 -99.200 -91.000 TRP 72 1.040 -23.146 -4.863 11.510 -99.200 -91.000 TRP6 72 1.020 -21.772 -3.574 10.095 -99.200 -91.000 HIS 74 0.900 -28.302 -4.801 20.124 -99.200 -91.000 TYR 93 0.840 -23.850 13.468 17.257 -99.200 -91.000 PHE 96 1.000 -26.345 9.746 12.022 -99.200 -91.000 PHE 98 1.000 -28.032 7.009 6.635 -99.200 -91.000 HIS 102 0.900 -25.511 2.132 -5.496 -99.200 -91.000 TYR 106 0.840 -14.136 5.330 -7.247 -99.200 -91.000 PHE 126 1.000 -19.731 9.753 -28.112 -99.200 -91.000 PHE 135 1.000 -26.576 12.521 -23.077 -99.200 -91.000 PHE 136 1.000 -24.577 18.199 -24.197 -99.200 -91.000 HIS 137 0.900 -33.804 18.333 -29.456 -99.200 -91.000 PHE 143 1.000 -28.605 19.519 -16.519 -99.200 -91.000 TRP 148 1.040 -29.633 23.015 -21.474 -99.200 -91.000 TRP6 148 1.020 -28.389 21.083 -21.984 -99.200 -91.000 PHE 154 1.000 -16.514 24.790 -20.333 -99.200 -91.000 TRP 158 1.040 -14.239 14.188 -22.238 -99.200 -91.000 TRP6 158 1.020 -15.248 12.076 -22.503 -99.200 -91.000 PHE 164 1.000 -26.027 16.027 -19.375 -99.200 -91.000 TYR 165 0.840 -22.596 12.551 -17.797 -99.200 -91.000 TRP 168 1.040 -27.686 13.542 -13.431 -99.200 -91.000 TRP6 168 1.020 -29.063 13.013 -15.270 -99.200 -91.000 PHE 174 1.000 -32.662 21.302 -3.710 -99.200 -91.000 PHE 184 1.000 -37.704 20.051 -6.709 -99.200 -91.000 PHE 191 1.000 -27.389 23.182 -8.428 -99.200 -91.000 TYR 204 0.840 -12.066 22.582 -7.246 -99.200 -91.000 PHE 210 1.000 -28.836 32.522 -8.153 -99.200 -91.000 TRP 219 1.040 -30.524 24.165 0.170 -99.200 -91.000 TRP6 219 1.020 -30.311 21.843 0.518 -99.200 -91.000 PHE 221 1.000 -25.699 22.911 -3.633 -99.200 -91.000 HIS 229 0.900 -11.516 9.554 -16.820 -99.200 -91.000 HIS 230 0.900 -15.511 7.341 -11.797 -99.200 -91.000 PHE 231 1.000 -17.007 16.153 -13.163 -99.200 -91.000 PHE 244 1.000 -16.686 12.228 -0.924 -99.200 -91.000 PHE 249 1.000 -15.264 -7.419 2.601 -99.200 -91.000 PHE 266 1.000 -28.552 -13.321 -1.516 -99.200 -91.000 TRP 267 1.040 -20.056 -18.692 -5.254 -99.200 -91.000 TRP6 267 1.020 -18.607 -16.830 -5.337 -99.200 -91.000 PHE 270 1.000 -25.832 -11.496 -7.398 -99.200 -91.000 PHE 272 1.000 -19.919 -12.423 -12.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c43A1 LEU 18 HA -0.19 -0.06 0.20 -0.75 4.35 3.55 2c43A1 LEU 18 HB2 0.06 -0.00 0.06 -0.04 1.64 1.72 2c43A1 LEU 18 HB3 -0.57 -0.01 -0.04 -0.04 1.64 0.98 2c43A1 TYR 19 H 0.17 0.22 0.10 -0.55 8.29 8.23 2c43A1 TYR 19 HA 0.07 0.13 0.89 -0.75 4.56 4.90 2c43A1 TYR 19 HB2 0.03 0.03 -0.02 -0.04 3.06 3.06 2c43A1 TYR 19 HB3 0.04 -0.00 -0.05 -0.04 2.98 2.92 2c43A1 TYR 19 HD2 0.03 0.01 -0.03 -0.04 7.15 7.12 2c43A1 TYR 19 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.76 2c43A1 PHE 20 H 0.30 0.13 0.10 -0.55 8.34 8.31 2c43A1 PHE 20 HA 0.04 0.07 0.51 -0.75 4.62 4.49 2c43A1 PHE 20 HB2 0.03 -0.01 0.12 -0.04 3.15 3.25 2c43A1 PHE 20 HB3 0.04 -0.01 0.23 -0.04 3.06 3.28 2c43A1 PHE 20 HD2 0.02 0.02 0.02 -0.04 7.28 7.30 2c43A1 PHE 20 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 2c43A1 PHE 20 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.24 2c43A1 GLN 21 H 0.10 0.36 0.29 -0.55 8.47 8.67 2c43A1 GLN 21 HA -0.16 0.04 0.71 -0.75 4.36 4.20 2c43A1 GLN 21 HB2 -0.05 0.02 -0.37 -0.04 2.15 1.71 2c43A1 GLN 21 HB3 0.01 0.04 -0.35 -0.04 2.02 1.68 2c43A1 GLN 21 HG2 -0.46 0.12 -0.28 -0.04 2.40 1.74 2c43A1 GLN 21 HG3 -0.19 -0.02 0.02 -0.04 2.39 2.16 2c43A1 GLN 21 HE21 -0.17 -0.03 -0.02 -0.04 6.97 6.71 2c43A1 GLN 21 HE22 -0.15 0.03 -0.01 -0.04 7.69 7.52 2c43A1 GLY 22 H -0.15 0.12 0.14 -0.55 8.43 8.00 2c43A1 GLY 22 HA2 -0.06 0.10 0.74 -0.51 4.01 4.28 2c43A1 GLY 22 HA3 -0.06 0.02 0.31 -0.51 4.01 3.77 2c43A1 HIS 23 H 0.10 0.16 0.13 -0.55 8.41 8.25 2c43A1 HIS 23 HA 0.21 0.17 0.88 -0.75 4.63 5.13 2c43A1 HIS 23 HB2 0.07 -0.06 0.10 -0.04 3.26 3.34 2c43A1 HIS 23 HB3 0.14 0.05 0.03 -0.04 3.20 3.38 2c43A1 HIS 23 HD2 0.06 -0.04 -0.04 -0.04 6.97 6.91 2c43A1 HIS 23 HE1 0.05 -0.03 -0.04 -0.04 7.75 7.69 2c43A1 MET 24 H 0.28 0.16 0.10 -0.55 8.47 8.47 2c43A1 MET 24 HA -0.01 -0.01 0.37 -0.75 4.52 4.12 2c43A1 MET 24 HB2 -0.17 0.13 0.14 -0.04 2.15 2.21 2c43A1 MET 24 HB3 -0.64 -0.07 0.11 -0.04 2.03 1.39 2c43A1 MET 24 HG2 -0.16 0.29 -0.12 -0.04 2.63 2.61 2c43A1 MET 24 HG3 -0.09 -0.05 0.03 -0.04 2.56 2.42 2c43A1 MET 24 HE3 -0.13 -0.00 -0.25 -0.04 2.10 1.67 2c43A1 GLU 25 H -0.04 0.08 0.20 -0.55 8.60 8.30 2c43A1 GLU 25 HA -0.05 0.12 0.77 -0.75 4.29 4.38 2c43A1 GLU 25 HB2 -0.04 0.04 0.09 -0.04 2.09 2.14 2c43A1 GLU 25 HB3 -0.04 -0.08 0.22 -0.04 1.99 2.05 2c43A1 GLU 25 HG2 0.00 0.01 0.04 -0.04 2.34 2.36 2c43A1 GLU 25 HG3 0.02 0.08 0.03 -0.04 2.34 2.42 2c43A1 GLY 26 H -0.09 0.05 0.16 -0.55 8.43 8.00 2c43A1 GLY 26 HA2 -0.16 0.24 0.69 -0.51 4.01 4.27 2c43A1 GLY 26 HA3 -0.13 -0.04 0.35 -0.51 4.01 3.68 2c43A1 VAL 27 H -0.27 0.59 0.37 -0.55 8.24 8.39 2c43A1 VAL 27 HA -0.37 0.15 0.83 -0.75 4.13 3.98 2c43A1 VAL 27 HB -0.55 -0.07 0.10 -0.04 2.12 1.56 2c43A1 VAL 27 HG13 -1.84 -0.02 -0.21 -0.04 0.97 -1.13 2c43A1 VAL 27 HG23 -0.42 0.05 -0.11 -0.04 0.95 0.43 2c43A1 ARG 28 H -0.34 0.22 0.07 -0.55 8.46 7.86 2c43A1 ARG 28 HA -0.46 0.31 0.85 -0.75 4.34 4.28 2c43A1 ARG 28 HB2 -0.50 0.08 -0.03 -0.04 1.90 1.41 2c43A1 ARG 28 HB3 -1.88 -0.07 -0.07 -0.04 1.80 -0.27 2c43A1 ARG 28 HG2 -0.33 -0.05 -0.43 -0.04 1.67 0.82 2c43A1 ARG 28 HG3 -0.42 0.14 -0.14 -0.04 1.67 1.21 2c43A1 ARG 28 HD2 -0.59 -0.06 -0.04 -0.04 3.22 2.49 2c43A1 ARG 28 HD3 -0.34 0.15 0.12 -0.04 3.22 3.11 2c43A1 TRP 29 H 0.14 0.68 0.25 -0.55 7.97 8.50 2c43A1 TRP 29 HA 0.12 0.23 1.11 -0.75 4.62 5.32 2c43A1 TRP 29 HB2 0.09 -0.02 0.05 -0.04 3.23 3.30 2c43A1 TRP 29 HB3 0.10 0.02 -0.01 -0.04 3.23 3.29 2c43A1 TRP 29 HD1 0.01 0.12 -0.08 -0.04 7.22 7.22 2c43A1 TRP 29 HE1 -0.01 0.02 -0.06 -0.04 10.20 10.11 2c43A1 TRP 29 HE3 0.01 -0.03 -0.09 -0.04 7.59 7.44 2c43A1 TRP 29 HZ2 0.00 0.02 -0.08 -0.04 7.44 7.34 2c43A1 TRP 29 HZ3 -0.01 0.07 -0.06 -0.04 7.13 7.09 2c43A1 TRP 29 HH2 0.00 0.06 -0.21 -0.04 7.19 7.00 2c43A1 ALA 30 H 0.34 0.69 0.40 -0.55 8.40 9.28 2c43A1 ALA 30 HA 0.29 0.33 1.10 -0.75 4.34 5.31 2c43A1 ALA 30 HB3 0.11 -0.04 -0.08 -0.04 1.41 1.36 2c43A1 PHE 31 H 0.34 0.58 0.38 -0.55 8.34 9.09 2c43A1 PHE 31 HA 0.07 0.20 0.79 -0.75 4.62 4.93 2c43A1 PHE 31 HB2 0.01 0.10 -0.19 -0.04 3.15 3.03 2c43A1 PHE 31 HB3 0.06 -0.02 0.05 -0.04 3.06 3.11 2c43A1 PHE 31 HD2 -0.06 0.07 -0.19 -0.04 7.28 7.06 2c43A1 PHE 31 HE2 -0.23 -0.10 -0.22 -0.04 7.38 6.79 2c43A1 PHE 31 HZ -1.55 -0.04 -0.13 -0.04 7.32 5.57 2c43A1 SER 32 H -0.41 0.27 0.11 -0.55 8.46 7.89 2c43A1 SER 32 HA -0.51 0.25 0.94 -0.75 4.49 4.42 2c43A1 SER 32 HB2 -0.26 0.03 0.09 -0.04 3.95 3.77 2c43A1 SER 32 HB3 -0.32 0.03 0.20 -0.04 3.93 3.81 2c43A1 CYS 33 H -0.16 0.34 0.19 -0.55 8.50 8.33 2c43A1 CYS 33 HA 0.14 0.06 0.36 -0.75 4.58 4.37 2c43A1 CYS 33 HB2 0.27 0.00 -0.17 -0.04 2.97 3.03 2c43A1 CYS 33 HB3 0.45 0.05 -0.07 -0.04 2.97 3.36 2c43A1 GLY 34 H -0.21 0.44 -0.16 -0.55 8.43 7.95 2c43A1 GLY 34 HA2 -0.04 0.08 0.29 -0.51 4.01 3.83 2c43A1 GLY 34 HA3 -0.12 -0.04 0.28 -0.51 4.01 3.62 2c43A1 THR 35 H -0.13 0.18 -0.33 -0.55 8.28 7.45 2c43A1 THR 35 HA -0.04 0.20 0.81 -0.75 4.39 4.61 2c43A1 THR 35 HB -0.04 -0.01 0.12 -0.04 4.32 4.36 2c43A1 THR 35 HG23 -0.10 -0.02 -0.11 -0.04 1.22 0.95 2c43A1 TRP 36 H 0.13 0.22 -0.29 -0.55 7.97 7.48 2c43A1 TRP 36 HA -0.03 -0.04 0.58 -0.75 4.62 4.37 2c43A1 TRP 36 HB2 -0.12 0.04 0.05 -0.04 3.23 3.17 2c43A1 TRP 36 HB3 0.03 0.17 0.17 -0.04 3.23 3.55 2c43A1 TRP 36 HD1 0.06 -0.05 -0.05 -0.04 7.22 7.14 2c43A1 TRP 36 HE1 -0.59 -0.07 -0.09 -0.04 10.20 9.41 2c43A1 TRP 36 HE3 0.32 0.03 -0.00 -0.04 7.59 7.89 2c43A1 TRP 36 HZ2 -0.60 0.00 -0.13 -0.04 7.44 6.67 2c43A1 TRP 36 HZ3 0.40 0.06 0.04 -0.04 7.13 7.59 2c43A1 TRP 36 HH2 0.39 0.04 -0.08 -0.04 7.19 7.50 2c43A1 LEU 37 H 0.12 0.11 0.05 -0.55 8.37 8.10 2c43A1 LEU 37 HA -0.28 0.22 0.79 -0.75 4.35 4.32 2c43A1 LEU 37 HB2 -0.03 -0.05 0.15 -0.04 1.64 1.67 2c43A1 LEU 37 HB3 -0.08 0.00 0.03 -0.04 1.64 1.55 2c43A1 LEU 37 HG -0.02 0.11 -0.44 -0.04 1.64 1.25 2c43A1 LEU 37 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.80 2c43A1 LEU 37 HD23 -0.09 0.07 -0.18 -0.04 0.89 0.65 2c43A1 PRO 38 HA -0.10 0.00 0.45 -0.51 4.44 4.28 2c43A1 PRO 38 HB2 -0.13 0.04 -0.04 -0.04 2.28 2.11 2c43A1 PRO 38 HB3 -0.38 0.00 -0.02 -0.04 2.02 1.58 2c43A1 PRO 38 HG2 -0.54 0.04 0.01 -0.04 2.03 1.50 2c43A1 PRO 38 HG3 -1.92 0.07 -0.04 -0.04 2.03 0.10 2c43A1 PRO 38 HD2 -0.66 0.15 0.09 -0.04 3.68 3.21 2c43A1 PRO 38 HD3 -1.78 0.13 -0.34 -0.04 3.65 1.62 2c43A1 SER 39 H -0.01 0.06 0.17 -0.55 8.46 8.14 2c43A1 SER 39 HA -0.02 0.22 0.70 -0.75 4.49 4.64 2c43A1 SER 39 HB2 -0.07 -0.04 0.19 -0.04 3.95 3.99 2c43A1 SER 39 HB3 -0.01 0.14 0.16 -0.04 3.93 4.17 2c43A1 ARG 40 H -0.33 0.19 0.16 -0.55 8.46 7.92 2c43A1 ARG 40 HA -0.62 0.16 0.37 -0.75 4.34 3.50 2c43A1 ARG 40 HB2 -2.31 0.07 0.11 -0.04 1.90 -0.27 2c43A1 ARG 40 HB3 -0.70 -0.04 0.16 -0.04 1.80 1.18 2c43A1 ARG 40 HG2 -0.49 -0.01 -0.33 -0.04 1.67 0.80 2c43A1 ARG 40 HG3 -1.19 0.03 -0.01 -0.04 1.67 0.46 2c43A1 ARG 40 HD2 -1.51 0.02 -0.00 -0.04 3.22 1.68 2c43A1 ARG 40 HD3 -0.55 -0.02 -0.02 -0.04 3.22 2.59 2c43A1 ALA 41 H -0.17 0.08 -0.06 -0.55 8.40 7.70 2c43A1 ALA 41 HA -0.06 0.12 0.39 -0.75 4.34 4.04 2c43A1 ALA 41 HB3 -0.04 0.02 0.02 -0.04 1.41 1.38 2c43A1 GLU 42 H 0.02 -0.02 -0.46 -0.55 8.60 7.60 2c43A1 GLU 42 HA 0.19 0.13 0.45 -0.75 4.29 4.31 2c43A1 GLU 42 HB2 0.04 -0.06 0.10 -0.04 2.09 2.13 2c43A1 GLU 42 HB3 -0.03 0.06 -0.05 -0.04 1.99 1.93 2c43A1 GLU 42 HG2 0.31 0.10 -0.02 -0.04 2.34 2.69 2c43A1 GLU 42 HG3 0.11 -0.06 -0.02 -0.04 2.34 2.33 2c43A1 TRP 43 H 0.23 0.60 -0.13 -0.55 7.97 8.12 2c43A1 TRP 43 HA 0.10 0.03 0.48 -0.75 4.62 4.48 2c43A1 TRP 43 HB2 0.01 0.00 0.04 -0.04 3.23 3.24 2c43A1 TRP 43 HB3 0.20 0.04 0.10 -0.04 3.23 3.54 2c43A1 TRP 43 HD1 0.52 -0.03 -0.14 -0.04 7.22 7.53 2c43A1 TRP 43 HE1 0.57 0.32 0.03 -0.04 10.20 11.08 2c43A1 TRP 43 HE3 -0.21 -0.04 -0.02 -0.04 7.59 7.28 2c43A1 TRP 43 HZ2 0.25 0.07 -0.09 -0.04 7.44 7.63 2c43A1 TRP 43 HZ3 0.25 -0.02 -0.07 -0.04 7.13 7.25 2c43A1 TRP 43 HH2 0.08 0.09 -0.29 -0.04 7.19 7.03 2c43A1 LEU 44 H 0.14 0.53 -0.21 -0.55 8.37 8.29 2c43A1 LEU 44 HA -0.12 0.06 0.23 -0.75 4.35 3.76 2c43A1 LEU 44 HB2 0.02 0.04 0.04 -0.04 1.64 1.71 2c43A1 LEU 44 HB3 0.02 -0.10 -0.04 -0.04 1.64 1.48 2c43A1 LEU 44 HG 0.20 0.12 -0.02 -0.04 1.64 1.90 2c43A1 LEU 44 HD13 0.06 -0.03 -0.17 -0.04 0.93 0.74 2c43A1 LEU 44 HD23 0.32 0.00 -0.21 -0.04 0.89 0.95 2c43A1 LEU 45 H 0.04 0.42 -0.28 -0.55 8.37 8.00 2c43A1 LEU 45 HA -0.02 0.03 0.48 -0.75 4.35 4.09 2c43A1 LEU 45 HB2 0.04 0.06 0.11 -0.04 1.64 1.81 2c43A1 LEU 45 HB3 0.13 0.05 0.07 -0.04 1.64 1.85 2c43A1 LEU 45 HG -0.03 0.03 -0.24 -0.04 1.64 1.36 2c43A1 LEU 45 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.82 2c43A1 LEU 45 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.78 2c43A1 ALA 46 H 0.09 0.49 -0.23 -0.55 8.40 8.20 2c43A1 ALA 46 HA 0.06 0.05 0.41 -0.75 4.34 4.11 2c43A1 ALA 46 HB3 0.21 0.02 0.06 -0.04 1.41 1.66 2c43A1 VAL 47 H -0.37 0.50 -0.11 -0.55 8.24 7.71 2c43A1 VAL 47 HA -0.29 -0.00 0.37 -0.75 4.13 3.45 2c43A1 VAL 47 HB -0.31 0.09 0.11 -0.04 2.12 1.97 2c43A1 VAL 47 HG13 -0.65 -0.01 -0.08 -0.04 0.97 0.18 2c43A1 VAL 47 HG23 -0.78 0.06 -0.03 -0.04 0.95 0.17 2c43A1 ARG 48 H -0.12 0.42 -0.32 -0.55 8.46 7.90 2c43A1 ARG 48 HA -0.08 0.05 0.46 -0.75 4.34 4.01 2c43A1 ARG 48 HB2 -0.05 0.17 0.11 -0.04 1.90 2.09 2c43A1 ARG 48 HB3 -0.04 -0.08 0.13 -0.04 1.80 1.77 2c43A1 ARG 48 HG2 -0.05 0.14 -0.36 -0.04 1.67 1.35 2c43A1 ARG 48 HG3 -0.07 0.13 0.01 -0.04 1.67 1.70 2c43A1 ARG 48 HD2 -0.03 -0.21 -0.07 -0.04 3.22 2.88 2c43A1 ARG 48 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2c43A1 SER 49 H -0.01 0.41 -0.57 -0.55 8.46 7.75 2c43A1 SER 49 HA 0.13 0.16 0.53 -0.75 4.49 4.55 2c43A1 SER 49 HB2 0.09 0.08 0.08 -0.04 3.95 4.16 2c43A1 SER 49 HB3 0.14 -0.10 0.11 -0.04 3.93 4.04 2c43A1 ILE 50 H 0.05 0.26 -0.35 -0.55 8.25 7.66 2c43A1 ILE 50 HA 0.08 0.21 0.92 -0.75 4.18 4.63 2c43A1 ILE 50 HB 0.03 -0.15 0.07 -0.04 1.89 1.80 2c43A1 ILE 50 HG12 -0.03 0.16 0.01 -0.04 1.49 1.60 2c43A1 ILE 50 HG13 -0.01 0.05 -0.26 -0.04 1.21 0.95 2c43A1 ILE 50 HG23 0.09 0.02 -0.20 -0.04 0.93 0.80 2c43A1 ILE 50 HD13 0.03 -0.05 -0.17 -0.04 0.88 0.64 2c43A1 GLN 51 H 0.00 0.07 0.13 -0.55 8.47 8.13 2c43A1 GLN 51 HA 0.01 0.24 0.38 -0.75 4.36 4.24 2c43A1 GLN 51 HB2 0.01 -0.07 0.16 -0.04 2.15 2.21 2c43A1 GLN 51 HB3 0.01 -0.08 0.10 -0.04 2.02 2.01 2c43A1 GLN 51 HG2 -0.01 0.09 0.09 -0.04 2.40 2.53 2c43A1 GLN 51 HG3 -0.04 0.04 0.07 -0.04 2.39 2.42 2c43A1 GLN 51 HE21 0.02 0.38 0.12 -0.04 6.97 7.44 2c43A1 GLN 51 HE22 0.02 -0.17 0.06 -0.04 7.69 7.56 2c43A1 PRO 52 HA -0.00 0.13 0.41 -0.51 4.44 4.46 2c43A1 PRO 52 HB2 0.02 -0.01 0.09 -0.04 2.28 2.34 2c43A1 PRO 52 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 2c43A1 PRO 52 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 2c43A1 PRO 52 HG3 0.01 0.13 0.10 -0.04 2.03 2.23 2c43A1 PRO 52 HD2 0.02 0.07 0.23 -0.04 3.68 3.95 2c43A1 PRO 52 HD3 0.01 0.27 0.24 -0.04 3.65 4.12 2c43A1 GLU 53 H 0.03 0.19 -0.10 -0.55 8.60 8.17 2c43A1 GLU 53 HA 0.05 0.10 0.42 -0.75 4.29 4.10 2c43A1 GLU 53 HB2 0.04 0.03 0.07 -0.04 2.09 2.19 2c43A1 GLU 53 HB3 0.03 0.02 0.08 -0.04 1.99 2.09 2c43A1 GLU 53 HG2 0.05 0.03 -0.25 -0.04 2.34 2.13 2c43A1 GLU 53 HG3 0.04 0.05 -0.04 -0.04 2.34 2.34 2c43A1 GLU 54 H 0.04 0.14 -0.37 -0.55 8.60 7.87 2c43A1 GLU 54 HA 0.09 0.08 0.53 -0.75 4.29 4.23 2c43A1 GLU 54 HB2 0.05 0.13 0.08 -0.04 2.09 2.30 2c43A1 GLU 54 HB3 0.09 -0.00 -0.02 -0.04 1.99 2.02 2c43A1 GLU 54 HG2 0.05 -0.07 -0.03 -0.04 2.34 2.25 2c43A1 GLU 54 HG3 0.05 0.03 0.01 -0.04 2.34 2.39 2c43A1 LYS 55 H 0.04 0.49 -0.18 -0.55 8.42 8.21 2c43A1 LYS 55 HA 0.06 0.01 0.41 -0.75 4.32 4.04 2c43A1 LYS 55 HB2 -0.09 0.14 0.00 -0.04 1.87 1.87 2c43A1 LYS 55 HB3 -0.03 0.09 0.15 -0.04 1.79 1.96 2c43A1 LYS 55 HG2 -0.19 -0.03 -0.34 -0.04 1.46 0.86 2c43A1 LYS 55 HG3 -0.62 -0.06 -0.02 -0.04 1.46 0.71 2c43A1 LYS 55 HD2 -0.28 0.13 -0.10 -0.04 1.69 1.40 2c43A1 LYS 55 HD3 -0.12 -0.01 -0.04 -0.04 1.68 1.46 2c43A1 LYS 55 HE2 -0.10 -0.03 -0.09 -0.04 2.99 2.73 2c43A1 LYS 55 HE3 -0.92 -0.06 -0.08 -0.04 2.99 1.89 2c43A1 GLU 56 H 0.09 0.64 -0.07 -0.55 8.60 8.72 2c43A1 GLU 56 HA 0.24 0.02 0.41 -0.75 4.29 4.20 2c43A1 GLU 56 HB2 0.09 0.01 0.09 -0.04 2.09 2.23 2c43A1 GLU 56 HB3 0.07 0.10 0.12 -0.04 1.99 2.25 2c43A1 GLU 56 HG2 0.05 0.01 -0.27 -0.04 2.34 2.09 2c43A1 GLU 56 HG3 0.08 -0.03 -0.02 -0.04 2.34 2.33 2c43A1 ARG 57 H 0.10 0.38 -0.35 -0.55 8.46 8.04 2c43A1 ARG 57 HA -0.01 0.01 0.36 -0.75 4.34 3.95 2c43A1 ARG 57 HB2 0.05 0.05 0.12 -0.04 1.90 2.08 2c43A1 ARG 57 HB3 0.10 0.14 0.16 -0.04 1.80 2.16 2c43A1 ARG 57 HG2 -0.05 -0.03 -0.22 -0.04 1.67 1.33 2c43A1 ARG 57 HG3 -0.05 -0.04 0.01 -0.04 1.67 1.55 2c43A1 ARG 57 HD2 0.07 -0.01 -0.02 -0.04 3.22 3.23 2c43A1 ARG 57 HD3 0.11 0.01 -0.00 -0.04 3.22 3.30 2c43A1 ILE 58 H 0.23 0.53 -0.17 -0.55 8.25 8.29 2c43A1 ILE 58 HA 0.55 -0.03 0.49 -0.75 4.18 4.43 2c43A1 ILE 58 HB 0.38 0.14 0.15 -0.04 1.89 2.52 2c43A1 ILE 58 HG12 0.48 -0.09 0.03 -0.04 1.49 1.86 2c43A1 ILE 58 HG13 0.34 0.05 -0.00 -0.04 1.21 1.56 2c43A1 ILE 58 HG23 0.61 -0.03 -0.09 -0.04 0.93 1.38 2c43A1 ILE 58 HD13 0.23 -0.00 -0.17 -0.04 0.88 0.90 2c43A1 GLY 59 H 0.44 0.52 -0.24 -0.55 8.43 8.60 2c43A1 GLY 59 HA2 -0.01 0.01 0.39 -0.51 4.01 3.89 2c43A1 GLY 59 HA3 -0.08 0.00 0.28 -0.51 4.01 3.70 2c43A1 GLN 60 H 0.06 0.27 -0.58 -0.55 8.47 7.67 2c43A1 GLN 60 HA -0.04 0.15 0.76 -0.75 4.36 4.48 2c43A1 GLN 60 HB2 -0.11 0.12 0.04 -0.04 2.15 2.16 2c43A1 GLN 60 HB3 -0.06 -0.11 0.08 -0.04 2.02 1.90 2c43A1 GLN 60 HG2 -0.02 -0.02 -0.13 -0.04 2.40 2.19 2c43A1 GLN 60 HG3 0.01 0.35 -0.02 -0.04 2.39 2.69 2c43A1 GLN 60 HE21 0.00 -0.06 -0.05 -0.04 6.97 6.82 2c43A1 GLN 60 HE22 0.01 0.01 -0.06 -0.04 7.69 7.61 2c43A1 PHE 61 H 0.21 0.31 -0.18 -0.55 8.34 8.13 2c43A1 PHE 61 HA 0.12 -0.01 0.54 -0.75 4.62 4.52 2c43A1 PHE 61 HB2 0.20 0.17 0.02 -0.04 3.15 3.50 2c43A1 PHE 61 HB3 0.11 -0.18 -0.08 -0.04 3.06 2.87 2c43A1 PHE 61 HD2 0.15 0.01 0.08 -0.04 7.28 7.47 2c43A1 PHE 61 HE2 0.14 -0.03 -0.04 -0.04 7.38 7.41 2c43A1 PHE 61 HZ 0.15 -0.01 -0.03 -0.04 7.32 7.39 2c43A1 VAL 62 H 0.27 0.03 0.18 -0.55 8.24 8.17 2c43A1 VAL 62 HA -0.01 0.26 0.42 -0.75 4.13 4.04 2c43A1 VAL 62 HB 0.07 -0.09 0.15 -0.04 2.12 2.21 2c43A1 VAL 62 HG13 -0.38 -0.01 -0.04 -0.04 0.97 0.49 2c43A1 VAL 62 HG23 0.03 0.03 0.05 -0.04 0.95 1.02 2c43A1 PHE 63 H 0.26 0.04 0.06 -0.55 8.34 8.15 2c43A1 PHE 63 HA -0.11 0.30 0.90 -0.75 4.62 4.95 2c43A1 PHE 63 HB2 -0.04 0.01 0.10 -0.04 3.15 3.17 2c43A1 PHE 63 HB3 -0.12 -0.18 -0.03 -0.04 3.06 2.69 2c43A1 PHE 63 HD2 -0.03 -0.04 -0.19 -0.04 7.28 6.97 2c43A1 PHE 63 HE2 0.01 0.06 -0.28 -0.04 7.38 7.12 2c43A1 PHE 63 HZ 0.00 0.07 -0.12 -0.04 7.32 7.24 2c43A1 ALA 64 H -0.32 0.80 0.34 -0.55 8.40 8.67 2c43A1 ALA 64 HA -0.84 0.12 0.35 -0.75 4.34 3.21 2c43A1 ALA 64 HB3 -0.65 0.01 0.11 -0.04 1.41 0.85 2c43A1 ARG 65 H -0.08 0.06 -0.18 -0.55 8.46 7.72 2c43A1 ARG 65 HA -0.12 0.14 0.21 -0.75 4.34 3.82 2c43A1 ARG 65 HB2 -0.06 0.08 0.04 -0.04 1.90 1.92 2c43A1 ARG 65 HB3 -0.06 -0.03 0.09 -0.04 1.80 1.76 2c43A1 ARG 65 HG2 -0.07 -0.13 0.00 -0.04 1.67 1.43 2c43A1 ARG 65 HG3 -0.08 0.08 -0.21 -0.04 1.67 1.41 2c43A1 ARG 65 HD2 -0.07 0.06 -0.02 -0.04 3.22 3.15 2c43A1 ARG 65 HD3 -0.11 -0.08 0.02 -0.04 3.22 3.02 2c43A1 ASP 66 H -0.15 0.22 -0.31 -0.55 8.40 7.61 2c43A1 ASP 66 HA -0.30 0.09 0.55 -0.75 4.63 4.22 2c43A1 ASP 66 HB2 -0.26 0.15 0.12 -0.04 2.71 2.67 2c43A1 ASP 66 HB3 -0.96 0.05 0.02 -0.04 2.70 1.77 2c43A1 ALA 67 H -0.37 0.34 -0.08 -0.55 8.40 7.74 2c43A1 ALA 67 HA -0.01 0.09 0.57 -0.75 4.34 4.23 2c43A1 ALA 67 HB3 -0.38 0.05 0.05 -0.04 1.41 1.08 2c43A1 LYS 68 H -0.21 0.68 -0.07 -0.55 8.42 8.26 2c43A1 LYS 68 HA 0.49 0.03 0.47 -0.75 4.32 4.56 2c43A1 LYS 68 HB2 -0.02 0.07 0.09 -0.04 1.87 1.96 2c43A1 LYS 68 HB3 0.37 -0.03 -0.00 -0.04 1.79 2.09 2c43A1 LYS 68 HG2 -0.47 -0.05 0.02 -0.04 1.46 0.91 2c43A1 LYS 68 HG3 -0.56 0.02 0.04 -0.04 1.46 0.92 2c43A1 LYS 68 HD2 -0.50 -0.05 -0.01 -0.04 1.69 1.10 2c43A1 LYS 68 HD3 -0.25 -0.10 -0.12 -0.04 1.68 1.17 2c43A1 LYS 68 HE2 0.12 0.02 0.07 -0.04 2.99 3.15 2c43A1 LYS 68 HE3 -0.30 -0.05 0.04 -0.04 2.99 2.63 2c43A1 ALA 69 H -0.08 0.35 -0.33 -0.55 8.40 7.80 2c43A1 ALA 69 HA 0.08 -0.03 0.38 -0.75 4.34 4.01 2c43A1 ALA 69 HB3 -0.26 0.03 0.04 -0.04 1.41 1.19 2c43A1 ALA 70 H -0.20 0.45 -0.20 -0.55 8.40 7.90 2c43A1 ALA 70 HA -0.05 0.03 0.43 -0.75 4.34 3.99 2c43A1 ALA 70 HB3 0.14 0.03 0.09 -0.04 1.41 1.63 2c43A1 MET 71 H 0.23 0.57 -0.10 -0.55 8.47 8.62 2c43A1 MET 71 HA 0.17 0.04 0.49 -0.75 4.52 4.47 2c43A1 MET 71 HB2 0.38 0.09 0.08 -0.04 2.15 2.66 2c43A1 MET 71 HB3 0.58 0.04 0.12 -0.04 2.03 2.74 2c43A1 MET 71 HG2 0.37 -0.03 -0.10 -0.04 2.63 2.82 2c43A1 MET 71 HG3 0.29 -0.04 -0.35 -0.04 2.56 2.42 2c43A1 MET 71 HE3 -0.32 0.00 -0.20 -0.04 2.10 1.54 2c43A1 ALA 72 H 0.24 0.59 -0.19 -0.55 8.40 8.49 2c43A1 ALA 72 HA -0.20 -0.02 0.36 -0.75 4.34 3.73 2c43A1 ALA 72 HB3 0.11 0.03 0.06 -0.04 1.41 1.57 2c43A1 GLY 73 H 0.13 0.48 -0.25 -0.55 8.43 8.24 2c43A1 GLY 73 HA2 0.17 -0.03 0.35 -0.51 4.01 3.99 2c43A1 GLY 73 HA3 0.22 0.08 0.27 -0.51 4.01 4.07 2c43A1 ARG 74 H 0.12 0.58 -0.08 -0.55 8.46 8.52 2c43A1 ARG 74 HA 0.04 0.00 0.44 -0.75 4.34 4.07 2c43A1 ARG 74 HB2 0.08 0.11 0.11 -0.04 1.90 2.16 2c43A1 ARG 74 HB3 0.03 -0.06 0.03 -0.04 1.80 1.76 2c43A1 ARG 74 HG2 0.14 0.28 0.07 -0.04 1.67 2.12 2c43A1 ARG 74 HG3 0.10 -0.07 -0.01 -0.04 1.67 1.65 2c43A1 ARG 74 HD2 0.11 -0.05 -0.06 -0.04 3.22 3.18 2c43A1 ARG 74 HD3 0.14 0.00 -0.01 -0.04 3.22 3.31 2c43A1 LEU 75 H 0.04 0.58 -0.24 -0.55 8.37 8.20 2c43A1 LEU 75 HA 0.12 0.07 0.29 -0.75 4.35 4.08 2c43A1 LEU 75 HB2 -0.07 0.04 0.05 -0.04 1.64 1.62 2c43A1 LEU 75 HB3 0.04 0.02 -0.02 -0.04 1.64 1.64 2c43A1 LEU 75 HG 0.09 0.13 -0.09 -0.04 1.64 1.73 2c43A1 LEU 75 HD13 0.02 -0.04 -0.15 -0.04 0.93 0.72 2c43A1 LEU 75 HD23 0.27 0.02 -0.10 -0.04 0.89 1.03 2c43A1 MET 76 H 0.02 0.51 -0.22 -0.55 8.47 8.24 2c43A1 MET 76 HA 0.11 0.00 0.45 -0.75 4.52 4.33 2c43A1 MET 76 HB2 0.13 0.15 0.10 -0.04 2.15 2.48 2c43A1 MET 76 HB3 0.28 -0.06 -0.09 -0.04 2.03 2.12 2c43A1 MET 76 HG2 0.06 -0.07 -0.11 -0.04 2.63 2.47 2c43A1 MET 76 HG3 -0.06 0.13 -0.04 -0.04 2.56 2.55 2c43A1 MET 76 HE3 0.34 0.02 -0.37 -0.04 2.10 2.04 2c43A1 ILE 77 H -0.01 0.56 -0.15 -0.55 8.25 8.10 2c43A1 ILE 77 HA -0.22 0.01 0.36 -0.75 4.18 3.58 2c43A1 ILE 77 HB -0.16 0.13 0.11 -0.04 1.89 1.92 2c43A1 ILE 77 HG12 -0.24 -0.05 -0.08 -0.04 1.49 1.08 2c43A1 ILE 77 HG13 -0.00 0.13 0.03 -0.04 1.21 1.33 2c43A1 ILE 77 HG23 -0.75 -0.01 -0.16 -0.04 0.93 -0.03 2c43A1 ILE 77 HD13 0.14 -0.02 -0.09 -0.04 0.88 0.87 2c43A1 ARG 78 H -0.23 0.55 -0.15 -0.55 8.46 8.08 2c43A1 ARG 78 HA -0.46 0.02 0.50 -0.75 4.34 3.65 2c43A1 ARG 78 HB2 -1.00 0.07 0.11 -0.04 1.90 1.03 2c43A1 ARG 78 HB3 -2.28 -0.01 0.04 -0.04 1.80 -0.49 2c43A1 ARG 78 HG2 -0.55 -0.07 0.03 -0.04 1.67 1.04 2c43A1 ARG 78 HG3 -0.37 0.20 0.09 -0.04 1.67 1.56 2c43A1 ARG 78 HD2 -0.25 -0.17 0.06 -0.04 3.22 2.81 2c43A1 ARG 78 HD3 -0.50 0.10 0.05 -0.04 3.22 2.83 2c43A1 LYS 79 H 0.02 0.54 -0.17 -0.55 8.42 8.25 2c43A1 LYS 79 HA 0.31 -0.01 0.49 -0.75 4.32 4.36 2c43A1 LYS 79 HB2 0.18 0.14 0.18 -0.04 1.87 2.32 2c43A1 LYS 79 HB3 0.15 0.07 0.19 -0.04 1.79 2.16 2c43A1 LYS 79 HG2 0.12 -0.03 -0.27 -0.04 1.46 1.24 2c43A1 LYS 79 HG3 0.02 -0.08 0.03 -0.04 1.46 1.39 2c43A1 LYS 79 HD2 -0.27 0.16 -0.01 -0.04 1.69 1.53 2c43A1 LYS 79 HD3 -0.62 -0.04 -0.07 -0.04 1.68 0.91 2c43A1 LYS 79 HE2 -0.70 -0.13 -0.11 -0.04 2.99 2.01 2c43A1 LYS 79 HE3 -0.98 -0.02 -0.09 -0.04 2.99 1.86 2c43A1 LEU 80 H 0.22 0.53 -0.24 -0.55 8.37 8.33 2c43A1 LEU 80 HA 0.28 -0.03 0.34 -0.75 4.35 4.19 2c43A1 LEU 80 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.62 2c43A1 LEU 80 HB3 -0.07 0.21 0.16 -0.04 1.64 1.90 2c43A1 LEU 80 HG 0.12 0.00 -0.37 -0.04 1.64 1.36 2c43A1 LEU 80 HD13 -0.32 -0.02 -0.09 -0.04 0.93 0.46 2c43A1 LEU 80 HD23 -0.19 0.00 -0.11 -0.04 0.89 0.55 2c43A1 VAL 81 H -0.07 0.57 -0.08 -0.55 8.24 8.11 2c43A1 VAL 81 HA -0.06 0.02 0.34 -0.75 4.13 3.68 2c43A1 VAL 81 HB -0.15 0.06 0.10 -0.04 2.12 2.09 2c43A1 VAL 81 HG13 -0.11 -0.00 -0.13 -0.04 0.97 0.68 2c43A1 VAL 81 HG23 -0.05 0.04 -0.02 -0.04 0.95 0.88 2c43A1 ALA 82 H -0.03 0.61 -0.15 -0.55 8.40 8.27 2c43A1 ALA 82 HA 0.03 0.16 0.38 -0.75 4.34 4.15 2c43A1 ALA 82 HB3 0.18 -0.01 0.11 -0.04 1.41 1.65 2c43A1 GLU 83 H 0.11 0.53 -0.28 -0.55 8.60 8.42 2c43A1 GLU 83 HA 0.07 0.07 0.52 -0.75 4.29 4.20 2c43A1 GLU 83 HB2 0.21 0.16 0.09 -0.04 2.09 2.51 2c43A1 GLU 83 HB3 0.12 -0.08 0.03 -0.04 1.99 2.03 2c43A1 GLU 83 HG2 0.07 -0.02 -0.09 -0.04 2.34 2.26 2c43A1 GLU 83 HG3 0.13 0.02 -0.03 -0.04 2.34 2.41 2c43A1 LYS 84 H 0.07 0.64 0.06 -0.55 8.42 8.63 2c43A1 LYS 84 HA 0.05 0.11 0.78 -0.75 4.32 4.51 2c43A1 LYS 84 HB2 0.05 0.11 0.03 -0.04 1.87 2.02 2c43A1 LYS 84 HB3 0.01 -0.07 0.06 -0.04 1.79 1.74 2c43A1 LYS 84 HG2 0.11 0.02 0.01 -0.04 1.46 1.56 2c43A1 LYS 84 HG3 -0.07 -0.04 -0.03 -0.04 1.46 1.28 2c43A1 LYS 84 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 2c43A1 LYS 84 HD3 0.09 0.07 -0.22 -0.04 1.68 1.58 2c43A1 LYS 84 HE2 0.32 -0.02 -0.09 -0.04 2.99 3.16 2c43A1 LYS 84 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.87 2c43A1 LEU 85 H -0.02 0.42 -0.01 -0.55 8.37 8.21 2c43A1 LEU 85 HA 0.00 0.17 0.85 -0.75 4.35 4.62 2c43A1 LEU 85 HB2 -0.15 0.12 0.09 -0.04 1.64 1.66 2c43A1 LEU 85 HB3 -0.14 -0.01 0.13 -0.04 1.64 1.59 2c43A1 LEU 85 HG -0.45 -0.07 -0.09 -0.04 1.64 0.99 2c43A1 LEU 85 HD13 -0.84 0.00 0.02 -0.04 0.93 0.08 2c43A1 LEU 85 HD23 -0.13 0.03 -0.02 -0.04 0.89 0.74 2c43A1 ASN 86 H 0.00 0.10 -0.35 -0.55 8.53 7.74 2c43A1 ASN 86 HA 0.01 0.00 0.34 -0.75 4.76 4.36 2c43A1 ASN 86 HB2 -0.03 0.00 -0.03 -0.04 2.88 2.78 2c43A1 ASN 86 HB3 -0.01 0.00 0.09 -0.04 2.79 2.82 2c43A1 ASN 86 HD21 0.01 0.06 -0.14 -0.04 7.03 6.92 2c43A1 ASN 86 HD22 0.01 0.07 -0.04 -0.04 7.74 7.75 2c43A1 ILE 87 H -0.01 0.19 -0.22 -0.55 8.25 7.67 2c43A1 ILE 87 HA 0.01 0.19 0.80 -0.75 4.18 4.43 2c43A1 ILE 87 HB -0.03 -0.08 -0.15 -0.04 1.89 1.59 2c43A1 ILE 87 HG12 -0.03 0.04 -0.09 -0.04 1.49 1.36 2c43A1 ILE 87 HG13 -0.06 0.06 -0.32 -0.04 1.21 0.86 2c43A1 ILE 87 HG23 0.02 0.03 -0.31 -0.04 0.93 0.63 2c43A1 ILE 87 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.70 2c43A1 PRO 88 HA 0.10 0.03 0.46 -0.51 4.44 4.53 2c43A1 PRO 88 HB2 0.16 -0.06 0.03 -0.04 2.28 2.37 2c43A1 PRO 88 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 2c43A1 PRO 88 HG2 0.24 0.03 0.07 -0.04 2.03 2.32 2c43A1 PRO 88 HG3 0.09 0.05 0.06 -0.04 2.03 2.19 2c43A1 PRO 88 HD2 0.11 0.10 0.18 -0.04 3.68 4.02 2c43A1 PRO 88 HD3 0.06 0.29 0.17 -0.04 3.65 4.13 2c43A1 TRP 89 H 0.25 0.19 0.20 -0.55 7.97 8.06 2c43A1 TRP 89 HA -0.03 0.08 0.36 -0.75 4.62 4.28 2c43A1 TRP 89 HB2 -0.05 0.14 0.19 -0.04 3.23 3.47 2c43A1 TRP 89 HB3 -0.06 -0.07 0.17 -0.04 3.23 3.23 2c43A1 TRP 89 HD1 -0.06 0.04 -0.25 -0.04 7.22 6.91 2c43A1 TRP 89 HE1 -0.05 0.57 0.20 -0.04 10.20 10.88 2c43A1 TRP 89 HE3 -0.05 0.03 -0.21 -0.04 7.59 7.32 2c43A1 TRP 89 HZ2 -0.06 0.04 -0.01 -0.04 7.44 7.37 2c43A1 TRP 89 HZ3 -0.07 -0.03 -0.20 -0.04 7.13 6.79 2c43A1 TRP 89 HH2 -0.10 0.07 0.05 -0.04 7.19 7.17 2c43A1 ASN 90 H 0.12 0.05 -0.20 -0.55 8.53 7.95 2c43A1 ASN 90 HA 0.09 0.15 0.40 -0.75 4.76 4.64 2c43A1 ASN 90 HB2 -0.12 0.01 0.06 -0.04 2.88 2.80 2c43A1 ASN 90 HB3 0.02 0.07 0.02 -0.04 2.79 2.86 2c43A1 ASN 90 HD21 -0.49 -0.04 -0.09 -0.04 7.03 6.37 2c43A1 ASN 90 HD22 -0.58 0.03 -0.17 -0.04 7.74 6.98 2c43A1 HIS 91 H 0.00 0.53 -0.47 -0.55 8.41 7.93 2c43A1 HIS 91 HA 0.00 0.15 0.80 -0.75 4.63 4.83 2c43A1 HIS 91 HB2 0.01 0.09 0.02 -0.04 3.26 3.33 2c43A1 HIS 91 HB3 -0.01 -0.03 0.09 -0.04 3.20 3.22 2c43A1 HIS 91 HD2 0.01 0.07 -0.03 -0.04 6.97 6.98 2c43A1 HIS 91 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.65 2c43A1 ILE 92 H -0.04 0.41 -0.18 -0.55 8.25 7.89 2c43A1 ILE 92 HA -0.04 0.03 0.47 -0.75 4.18 3.89 2c43A1 ILE 92 HB -0.28 0.11 0.15 -0.04 1.89 1.83 2c43A1 ILE 92 HG12 -0.10 -0.04 -0.15 -0.04 1.49 1.16 2c43A1 ILE 92 HG13 -0.07 0.15 -0.22 -0.04 1.21 1.03 2c43A1 ILE 92 HG23 -0.15 -0.04 -0.15 -0.04 0.93 0.54 2c43A1 ILE 92 HD13 -0.29 -0.02 0.02 -0.04 0.88 0.55 2c43A1 ARG 93 H -0.01 0.22 0.12 -0.55 8.46 8.24 2c43A1 ARG 93 HA -0.01 0.14 0.87 -0.75 4.34 4.59 2c43A1 ARG 93 HB2 0.01 0.03 0.20 -0.04 1.90 2.10 2c43A1 ARG 93 HB3 0.01 -0.05 0.04 -0.04 1.80 1.76 2c43A1 ARG 93 HG2 0.02 -0.05 -0.03 -0.04 1.67 1.57 2c43A1 ARG 93 HG3 0.02 0.11 -0.41 -0.04 1.67 1.34 2c43A1 ARG 93 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 2c43A1 ARG 93 HD3 0.01 0.14 -0.00 -0.04 3.22 3.33 2c43A1 LEU 94 H -0.01 0.18 0.04 -0.55 8.37 8.03 2c43A1 LEU 94 HA 0.07 0.16 0.86 -0.75 4.35 4.69 2c43A1 LEU 94 HB2 0.00 -0.07 0.09 -0.04 1.64 1.62 2c43A1 LEU 94 HB3 0.08 0.08 0.04 -0.04 1.64 1.80 2c43A1 LEU 94 HG -0.07 -0.04 -0.17 -0.04 1.64 1.32 2c43A1 LEU 94 HD13 -0.12 -0.01 -0.08 -0.04 0.93 0.69 2c43A1 LEU 94 HD23 0.05 0.01 -0.15 -0.04 0.89 0.76 2c43A1 GLN 95 H 0.08 0.80 0.38 -0.55 8.47 9.19 2c43A1 GLN 95 HA 0.04 0.13 0.78 -0.75 4.36 4.55 2c43A1 GLN 95 HB2 0.04 0.03 -0.07 -0.04 2.15 2.11 2c43A1 GLN 95 HB3 0.03 -0.05 0.12 -0.04 2.02 2.07 2c43A1 GLN 95 HG2 0.03 0.02 -0.11 -0.04 2.40 2.30 2c43A1 GLN 95 HG3 0.03 -0.00 -0.49 -0.04 2.39 1.89 2c43A1 GLN 95 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.91 2c43A1 GLN 95 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 2c43A1 ARG 96 H 0.03 0.26 0.14 -0.55 8.46 8.34 2c43A1 ARG 96 HA 0.03 0.32 0.56 -0.75 4.34 4.49 2c43A1 ARG 96 HB2 0.04 -0.08 -0.05 -0.04 1.90 1.78 2c43A1 ARG 96 HB3 0.04 0.02 -0.26 -0.04 1.80 1.55 2c43A1 ARG 96 HG2 0.06 0.11 -0.30 -0.04 1.67 1.50 2c43A1 ARG 96 HG3 0.06 -0.05 -0.42 -0.04 1.67 1.22 2c43A1 ARG 96 HD2 0.05 -0.08 -0.11 -0.04 3.22 3.05 2c43A1 ARG 96 HD3 0.06 0.08 -0.06 -0.04 3.22 3.26 2c43A1 THR 97 H 0.00 0.56 0.11 -0.55 8.28 8.41 2c43A1 THR 97 HA 0.01 0.12 0.51 -0.75 4.39 4.27 2c43A1 THR 97 HB -0.00 -0.07 0.18 -0.04 4.32 4.39 2c43A1 THR 97 HG23 -0.02 0.11 0.05 -0.04 1.22 1.32 2c43A1 ALA 98 H 0.01 0.18 0.18 -0.55 8.40 8.22 2c43A1 ALA 98 HA 0.02 0.13 0.37 -0.75 4.34 4.10 2c43A1 ALA 98 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2c43A1 LYS 99 H 0.01 0.03 -0.32 -0.55 8.42 7.59 2c43A1 LYS 99 HA 0.02 0.18 0.73 -0.75 4.32 4.50 2c43A1 LYS 99 HB2 0.01 0.11 0.07 -0.04 1.87 2.02 2c43A1 LYS 99 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 2c43A1 LYS 99 HG2 0.02 0.01 -0.09 -0.04 1.46 1.36 2c43A1 LYS 99 HG3 0.01 -0.12 -0.06 -0.04 1.46 1.25 2c43A1 LYS 99 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2c43A1 LYS 99 HD3 0.02 0.18 -0.16 -0.04 1.68 1.68 2c43A1 LYS 99 HE2 0.02 -0.05 0.02 -0.04 2.99 2.94 2c43A1 LYS 99 HE3 0.02 -0.08 -0.00 -0.04 2.99 2.88 2c43A1 GLY 100 H 0.02 0.47 -0.50 -0.55 8.43 7.87 2c43A1 GLY 100 HA2 0.04 0.04 0.20 -0.51 4.01 3.78 2c43A1 GLY 100 HA3 0.04 0.10 0.46 -0.51 4.01 4.10 2c43A1 LYS 101 H 0.01 -0.04 -0.20 -0.55 8.42 7.63 2c43A1 LYS 101 HA 0.01 0.17 0.37 -0.75 4.32 4.12 2c43A1 LYS 101 HB2 -0.02 0.03 0.07 -0.04 1.87 1.90 2c43A1 LYS 101 HB3 -0.04 -0.14 0.13 -0.04 1.79 1.70 2c43A1 LYS 101 HG2 -0.13 0.21 -0.18 -0.04 1.46 1.33 2c43A1 LYS 101 HG3 -0.07 -0.01 0.12 -0.04 1.46 1.46 2c43A1 LYS 101 HD2 -0.07 -0.03 0.10 -0.04 1.69 1.65 2c43A1 LYS 101 HD3 -0.08 -0.09 0.02 -0.04 1.68 1.48 2c43A1 LYS 101 HE2 -0.21 -0.00 0.11 -0.04 2.99 2.84 2c43A1 LYS 101 HE3 -0.15 -0.02 0.16 -0.04 2.99 2.95 2c43A1 PRO 102 HA 0.08 0.31 0.82 -0.51 4.44 5.13 2c43A1 PRO 102 HB2 0.32 -0.02 0.09 -0.04 2.28 2.63 2c43A1 PRO 102 HB3 0.22 0.01 0.12 -0.04 2.02 2.33 2c43A1 PRO 102 HG2 0.17 -0.05 0.12 -0.04 2.03 2.24 2c43A1 PRO 102 HG3 0.13 0.04 0.13 -0.04 2.03 2.28 2c43A1 PRO 102 HD2 0.05 0.04 0.30 -0.04 3.68 4.03 2c43A1 PRO 102 HD3 0.07 0.35 0.40 -0.04 3.65 4.43 2c43A1 VAL 103 H 0.07 0.58 0.28 -0.55 8.24 8.62 2c43A1 VAL 103 HA -0.18 0.16 0.61 -0.75 4.13 3.97 2c43A1 VAL 103 HB -0.01 0.10 0.04 -0.04 2.12 2.21 2c43A1 VAL 103 HG13 -0.11 0.03 -0.16 -0.04 0.97 0.68 2c43A1 VAL 103 HG23 0.01 -0.04 -0.27 -0.04 0.95 0.62 2c43A1 LEU 104 H 0.20 0.21 0.10 -0.55 8.37 8.33 2c43A1 LEU 104 HA 0.16 0.05 0.76 -0.75 4.35 4.57 2c43A1 LEU 104 HB2 0.43 -0.06 0.03 -0.04 1.64 2.00 2c43A1 LEU 104 HB3 0.24 0.05 0.04 -0.04 1.64 1.93 2c43A1 LEU 104 HG 0.05 0.23 -0.17 -0.04 1.64 1.71 2c43A1 LEU 104 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.86 2c43A1 LEU 104 HD23 -0.05 -0.00 -0.10 -0.04 0.89 0.70 2c43A1 ALA 105 H 0.06 0.54 0.30 -0.55 8.40 8.75 2c43A1 ALA 105 HA 0.03 -0.11 0.41 -0.75 4.34 3.92 2c43A1 ALA 105 HB3 0.02 -0.00 0.08 -0.04 1.41 1.46 2c43A1 LYS 106 H 0.02 -0.01 0.14 -0.55 8.42 8.02 2c43A1 LYS 106 HA 0.02 0.08 0.36 -0.75 4.32 4.03 2c43A1 LYS 106 HB2 0.01 -0.02 0.15 -0.04 1.87 1.97 2c43A1 LYS 106 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 2c43A1 ASP 107 H 0.01 0.10 0.12 -0.55 8.40 8.08 2c43A1 ASP 107 HA -0.01 0.14 0.31 -0.75 4.63 4.32 2c43A1 PRO 111 HA -0.13 0.16 0.74 -0.51 4.44 4.71 2c43A1 PRO 111 HB2 -0.27 -0.02 0.16 -0.04 2.28 2.11 2c43A1 PRO 111 HB3 -0.20 -0.01 0.12 -0.04 2.02 1.89 2c43A1 PRO 111 HG2 -0.83 0.01 -0.05 -0.04 2.03 1.12 2c43A1 PRO 111 HG3 -0.31 0.01 0.04 -0.04 2.03 1.73 2c43A1 PRO 111 HD2 -0.28 0.12 0.18 -0.04 3.68 3.66 2c43A1 PRO 111 HD3 -0.18 0.11 0.07 -0.04 3.65 3.60 2c43A1 TYR 112 H 0.03 0.22 -0.23 -0.55 8.29 7.76 2c43A1 TYR 112 HA 0.03 0.14 0.66 -0.75 4.56 4.64 2c43A1 TYR 112 HB2 0.10 0.04 0.14 -0.04 3.06 3.31 2c43A1 TYR 112 HB3 0.10 0.13 0.14 -0.04 2.98 3.31 2c43A1 TYR 112 HD2 0.00 0.06 0.06 -0.04 7.15 7.22 2c43A1 TYR 112 HE2 0.04 0.06 0.07 -0.04 6.85 6.97 2c43A1 PRO 113 HA 0.05 0.05 0.45 -0.51 4.44 4.48 2c43A1 PRO 113 HB2 0.02 0.05 0.05 -0.04 2.28 2.35 2c43A1 PRO 113 HB3 0.03 -0.03 0.12 -0.04 2.02 2.10 2c43A1 PRO 113 HG2 0.07 0.08 0.07 -0.04 2.03 2.20 2c43A1 PRO 113 HG3 0.06 -0.04 0.05 -0.04 2.03 2.06 2c43A1 PRO 113 HD2 0.32 0.07 0.16 -0.04 3.68 4.19 2c43A1 PRO 113 HD3 0.14 0.11 0.19 -0.04 3.65 4.05 2c43A1 ASN 114 H 0.10 0.57 -0.03 -0.55 8.53 8.62 2c43A1 ASN 114 HA 0.04 0.12 0.68 -0.75 4.76 4.85 2c43A1 ASN 114 HB2 -0.02 -0.03 -0.19 -0.04 2.88 2.60 2c43A1 ASN 114 HB3 -0.03 0.09 0.02 -0.04 2.79 2.82 2c43A1 ASN 114 HD21 -0.11 -0.16 -0.14 -0.04 7.03 6.58 2c43A1 ASN 114 HD22 -0.10 0.52 -0.21 -0.04 7.74 7.91 2c43A1 PHE 115 H 0.25 0.10 -0.08 -0.55 8.34 8.06 2c43A1 PHE 115 HA -0.04 0.13 0.69 -0.75 4.62 4.64 2c43A1 PHE 115 HB2 0.10 -0.05 0.16 -0.04 3.15 3.31 2c43A1 PHE 115 HB3 0.07 0.04 0.12 -0.04 3.06 3.25 2c43A1 PHE 115 HD2 -0.03 -0.03 -0.14 -0.04 7.28 7.04 2c43A1 PHE 115 HE2 0.07 -0.06 -0.15 -0.04 7.38 7.19 2c43A1 PHE 115 HZ -0.03 -0.08 -0.18 -0.04 7.32 6.99 2c43A1 ASN 116 H -0.61 0.52 0.43 -0.55 8.53 8.32 2c43A1 ASN 116 HA -0.39 0.01 0.50 -0.75 4.76 4.13 2c43A1 ASN 116 HB2 -0.28 -0.04 0.23 -0.04 2.88 2.75 2c43A1 ASN 116 HB3 -0.17 0.16 -0.18 -0.04 2.79 2.56 2c43A1 ASN 116 HD21 -0.16 0.36 -0.07 -0.04 7.03 7.12 2c43A1 ASN 116 HD22 -0.19 0.18 0.01 -0.04 7.74 7.69 2c43A1 PHE 117 H -0.66 0.36 0.31 -0.55 8.34 7.80 2c43A1 PHE 117 HA -0.22 0.20 0.97 -0.75 4.62 4.81 2c43A1 PHE 117 HB2 -0.14 0.00 0.08 -0.04 3.15 3.05 2c43A1 PHE 117 HB3 -0.36 -0.01 -0.21 -0.04 3.06 2.44 2c43A1 PHE 117 HD2 -0.10 -0.01 -0.29 -0.04 7.28 6.83 2c43A1 PHE 117 HE2 0.07 -0.06 -0.15 -0.04 7.38 7.20 2c43A1 PHE 117 HZ 0.03 -0.05 -0.34 -0.04 7.32 6.91 2c43A1 ASN 118 H 0.12 0.61 0.37 -0.55 8.53 9.08 2c43A1 ASN 118 HA 0.06 0.09 0.66 -0.75 4.76 4.82 2c43A1 ASN 118 HB2 -0.06 0.28 -0.19 -0.04 2.88 2.87 2c43A1 ASN 118 HB3 0.03 -0.16 -0.07 -0.04 2.79 2.54 2c43A1 ASN 118 HD21 0.00 -0.04 0.18 -0.04 7.03 7.13 2c43A1 ASN 118 HD22 -0.03 0.08 0.29 -0.04 7.74 8.03 2c43A1 ILE 119 H 0.13 0.21 0.25 -0.55 8.25 8.29 2c43A1 ILE 119 HA 0.15 0.27 1.01 -0.75 4.18 4.85 2c43A1 ILE 119 HB 0.18 0.04 0.19 -0.04 1.89 2.26 2c43A1 ILE 119 HG12 0.19 0.02 -0.00 -0.04 1.49 1.65 2c43A1 ILE 119 HG13 0.11 0.01 -0.10 -0.04 1.21 1.19 2c43A1 ILE 119 HG23 0.19 -0.00 -0.09 -0.04 0.93 0.98 2c43A1 ILE 119 HD13 0.26 -0.04 -0.10 -0.04 0.88 0.96 2c43A1 SER 120 H 0.13 0.55 0.35 -0.55 8.46 8.94 2c43A1 SER 120 HA -0.06 0.15 0.67 -0.75 4.49 4.49 2c43A1 SER 120 HB2 0.06 0.31 -0.19 -0.04 3.95 4.09 2c43A1 SER 120 HB3 0.08 -0.08 -0.09 -0.04 3.93 3.80 2c43A1 HIS 121 H -0.23 0.26 0.16 -0.55 8.41 8.05 2c43A1 HIS 121 HA 0.13 0.22 0.91 -0.75 4.63 5.13 2c43A1 HIS 121 HB2 0.11 -0.00 0.02 -0.04 3.26 3.35 2c43A1 HIS 121 HB3 0.14 0.00 0.14 -0.04 3.20 3.44 2c43A1 HIS 121 HD2 0.13 0.01 -0.13 -0.04 6.97 6.94 2c43A1 HIS 121 HE1 0.10 0.01 0.02 -0.04 7.75 7.84 2c43A1 GLN 122 H 0.21 0.56 0.22 -0.55 8.47 8.91 2c43A1 GLN 122 HA 0.12 0.12 0.64 -0.75 4.36 4.50 2c43A1 GLY 123 H 0.06 0.16 0.11 -0.55 8.43 8.22 2c43A1 GLY 123 HA2 0.08 0.07 0.34 -0.51 4.01 3.99 2c43A1 GLY 123 HA3 0.30 -0.02 0.59 -0.51 4.01 4.37 2c43A1 ASP 124 H 0.21 0.14 0.23 -0.55 8.40 8.44 2c43A1 ASP 124 HA -0.08 0.17 0.39 -0.75 4.63 4.35 2c43A1 ASP 124 HB2 -0.34 0.03 0.08 -0.04 2.71 2.44 2c43A1 ASP 124 HB3 -0.28 -0.06 0.10 -0.04 2.70 2.42 2c43A1 TYR 125 H 0.13 0.54 -0.12 -0.55 8.29 8.29 2c43A1 TYR 125 HA -0.01 0.20 1.17 -0.75 4.56 5.18 2c43A1 TYR 125 HB2 -0.04 0.01 -0.03 -0.04 3.06 2.95 2c43A1 TYR 125 HB3 -0.01 0.10 -0.13 -0.04 2.98 2.90 2c43A1 TYR 125 HD2 -0.36 -0.01 -0.21 -0.04 7.15 6.53 2c43A1 TYR 125 HE2 -0.38 -0.02 -0.12 -0.04 6.85 6.29 2c43A1 ALA 126 H 0.28 0.51 0.44 -0.55 8.40 9.09 2c43A1 ALA 126 HA 0.28 0.27 0.95 -0.75 4.34 5.09 2c43A1 ALA 126 HB3 0.29 0.01 0.09 -0.04 1.41 1.76 2c43A1 VAL 127 H 0.20 0.75 0.37 -0.55 8.24 9.01 2c43A1 VAL 127 HA 0.25 0.28 1.06 -0.75 4.13 4.97 2c43A1 VAL 127 HB 0.09 0.08 -0.03 -0.04 2.12 2.23 2c43A1 VAL 127 HG13 -0.12 -0.04 -0.24 -0.04 0.97 0.52 2c43A1 VAL 127 HG23 0.06 0.01 -0.12 -0.04 0.95 0.86 2c43A1 LEU 128 H 0.37 0.76 0.37 -0.55 8.37 9.32 2c43A1 LEU 128 HA 0.18 0.29 1.02 -0.75 4.35 5.08 2c43A1 LEU 128 HB2 0.21 -0.04 -0.10 -0.04 1.64 1.67 2c43A1 LEU 128 HB3 0.25 -0.09 0.03 -0.04 1.64 1.79 2c43A1 LEU 128 HG 0.06 0.19 -0.07 -0.04 1.64 1.79 2c43A1 LEU 128 HD13 0.04 -0.01 -0.25 -0.04 0.93 0.67 2c43A1 LEU 128 HD23 -0.24 -0.02 -0.41 -0.04 0.89 0.18 2c43A1 ALA 129 H 0.09 0.62 0.32 -0.55 8.40 8.89 2c43A1 ALA 129 HA -0.13 0.37 0.93 -0.75 4.34 4.76 2c43A1 ALA 129 HB3 0.03 -0.01 0.01 -0.04 1.41 1.39 2c43A1 ALA 130 H -0.22 0.49 0.38 -0.55 8.40 8.50 2c43A1 ALA 130 HA -0.17 0.24 0.77 -0.75 4.34 4.43 2c43A1 ALA 130 HB3 -0.25 -0.00 0.02 -0.04 1.41 1.14 2c43A1 GLU 131 H -0.31 0.67 0.35 -0.55 8.60 8.77 2c43A1 GLU 131 HA -0.17 0.09 0.76 -0.75 4.29 4.22 2c43A1 GLU 131 HB2 -0.16 0.32 -0.02 -0.04 2.09 2.19 2c43A1 GLU 131 HB3 -0.13 -0.27 0.01 -0.04 1.99 1.56 2c43A1 GLU 131 HG2 -0.14 -0.04 -0.58 -0.04 2.34 1.53 2c43A1 GLU 131 HG3 -0.12 0.03 -0.21 -0.04 2.34 2.00 2c43A1 PRO 132 HA -0.08 0.11 0.65 -0.51 4.44 4.61 2c43A1 PRO 132 HB2 -0.09 0.01 -0.05 -0.04 2.28 2.11 2c43A1 PRO 132 HB3 -0.66 0.04 0.05 -0.04 2.02 1.41 2c43A1 PRO 132 HG2 -0.08 -0.06 0.03 -0.04 2.03 1.88 2c43A1 PRO 132 HG3 -0.14 0.34 -0.06 -0.04 2.03 2.13 2c43A1 PRO 132 HD2 -0.13 0.00 0.13 -0.04 3.68 3.64 2c43A1 PRO 132 HD3 -0.17 0.24 -0.19 -0.04 3.65 3.49 2c43A1 GLU 133 H -0.08 -0.04 -0.07 -0.55 8.60 7.86 2c43A1 GLU 133 HA -0.02 0.16 0.79 -0.75 4.29 4.46 2c43A1 GLU 133 HB2 -0.04 0.04 -0.03 -0.04 2.09 2.02 2c43A1 GLU 133 HB3 0.01 0.02 -0.04 -0.04 1.99 1.93 2c43A1 LEU 134 H -0.10 -0.10 0.05 -0.55 8.37 7.67 2c43A1 LEU 134 HA -0.16 0.24 0.51 -0.75 4.35 4.18 2c43A1 LEU 134 HB2 -0.13 -0.07 -0.02 -0.04 1.64 1.38 2c43A1 LEU 134 HB3 -0.17 0.06 -0.07 -0.04 1.64 1.41 2c43A1 LEU 134 HG -0.10 -0.12 0.04 -0.04 1.64 1.42 2c43A1 LEU 134 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.66 2c43A1 LEU 134 HD23 -0.14 0.01 -0.15 -0.04 0.89 0.58 2c43A1 GLN 135 H -0.23 0.33 0.31 -0.55 8.47 8.33 2c43A1 GLN 135 HA -0.14 0.14 0.55 -0.75 4.36 4.16 2c43A1 GLN 135 HB2 -0.19 0.05 0.16 -0.04 2.15 2.13 2c43A1 GLN 135 HB3 -0.31 -0.18 0.13 -0.04 2.02 1.61 2c43A1 GLN 135 HG2 -0.08 -0.08 -0.02 -0.04 2.40 2.18 2c43A1 GLN 135 HG3 -0.04 0.07 -0.12 -0.04 2.39 2.26 2c43A1 GLN 135 HE21 -0.12 -0.06 0.08 -0.04 6.97 6.83 2c43A1 GLN 135 HE22 -0.08 0.39 0.16 -0.04 7.69 8.13 2c43A1 VAL 136 H -0.10 0.25 0.16 -0.55 8.24 8.00 2c43A1 VAL 136 HA -0.01 0.36 0.99 -0.75 4.13 4.72 2c43A1 VAL 136 HB -0.10 0.03 -0.32 -0.04 2.12 1.69 2c43A1 VAL 136 HG13 -0.12 -0.02 -0.24 -0.04 0.97 0.54 2c43A1 VAL 136 HG23 -0.03 -0.02 -0.19 -0.04 0.95 0.67 2c43A1 GLY 137 H 0.08 0.56 0.35 -0.55 8.43 8.88 2c43A1 GLY 137 HA2 0.02 0.15 0.60 -0.51 4.01 4.27 2c43A1 GLY 137 HA3 0.06 0.16 0.40 -0.51 4.01 4.12 2c43A1 ILE 138 H 0.06 0.29 0.13 -0.55 8.25 8.18 2c43A1 ILE 138 HA 0.13 0.35 0.96 -0.75 4.18 4.86 2c43A1 ILE 138 HB 0.13 0.02 -0.23 -0.04 1.89 1.77 2c43A1 ILE 138 HG12 0.12 -0.12 -0.31 -0.04 1.49 1.14 2c43A1 ILE 138 HG13 0.17 0.20 0.01 -0.04 1.21 1.55 2c43A1 ILE 138 HG23 0.11 0.00 -0.41 -0.04 0.93 0.59 2c43A1 ILE 138 HD13 0.30 -0.03 -0.31 -0.04 0.88 0.81 2c43A1 ASP 139 H 0.11 0.61 0.30 -0.55 8.40 8.87 2c43A1 ASP 139 HA 0.09 0.09 0.48 -0.75 4.63 4.53 2c43A1 ASP 139 HB2 0.10 0.02 -0.22 -0.04 2.71 2.57 2c43A1 ASP 139 HB3 0.12 -0.01 0.06 -0.04 2.70 2.83 2c43A1 ILE 140 H 0.09 0.18 0.08 -0.55 8.25 8.05 2c43A1 ILE 140 HA 0.08 0.36 0.99 -0.75 4.18 4.86 2c43A1 ILE 140 HB 0.03 0.00 -0.13 -0.04 1.89 1.75 2c43A1 ILE 140 HG12 0.16 -0.04 -0.24 -0.04 1.49 1.32 2c43A1 ILE 140 HG13 0.04 0.11 -0.18 -0.04 1.21 1.14 2c43A1 ILE 140 HG23 0.12 -0.02 -0.16 -0.04 0.93 0.83 2c43A1 ILE 140 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.69 2c43A1 MET 141 H 0.13 0.70 0.29 -0.55 8.47 9.04 2c43A1 MET 141 HA 0.00 0.11 0.61 -0.75 4.52 4.50 2c43A1 MET 141 HB2 0.14 0.03 0.03 -0.04 2.15 2.31 2c43A1 MET 141 HB3 0.03 0.02 -0.03 -0.04 2.03 2.01 2c43A1 MET 141 HG2 0.14 -0.04 -0.39 -0.04 2.63 2.29 2c43A1 MET 141 HG3 0.03 -0.01 -0.07 -0.04 2.56 2.47 2c43A1 MET 141 HE3 0.22 0.00 -0.03 -0.04 2.10 2.25 2c43A1 LYS 142 H -0.17 0.17 0.09 -0.55 8.42 7.95 2c43A1 LYS 142 HA -0.29 0.33 1.03 -0.75 4.32 4.63 2c43A1 LYS 142 HB2 -0.30 -0.11 -0.01 -0.04 1.87 1.40 2c43A1 LYS 142 HB3 -0.23 -0.03 0.10 -0.04 1.79 1.58 2c43A1 LYS 142 HG2 -0.26 0.24 -0.24 -0.04 1.46 1.16 2c43A1 LYS 142 HG3 -0.62 -0.00 -0.02 -0.04 1.46 0.78 2c43A1 LYS 142 HD2 -0.08 -0.16 0.03 -0.04 1.69 1.44 2c43A1 LYS 142 HD3 -0.12 0.00 -0.03 -0.04 1.68 1.50 2c43A1 LYS 142 HE2 -0.08 0.08 -0.02 -0.04 2.99 2.92 2c43A1 LYS 142 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 2c43A1 THR 143 H -0.17 0.38 0.21 -0.55 8.28 8.16 2c43A1 THR 143 HA -0.92 0.06 0.56 -0.75 4.39 3.33 2c43A1 THR 143 HB -0.06 -0.02 0.13 -0.04 4.32 4.33 2c43A1 THR 143 HG23 -0.82 -0.01 -0.21 -0.04 1.22 0.14 2c43A1 SER 144 H -0.47 0.29 0.18 -0.55 8.46 7.91 2c43A1 SER 144 HA 0.06 0.04 0.60 -0.75 4.49 4.44 2c43A1 SER 144 HB2 -0.05 0.01 0.04 -0.04 3.95 3.91 2c43A1 SER 144 HB3 -0.17 -0.00 -0.24 -0.04 3.93 3.48 2c43A1 PHE 145 H 0.33 0.07 0.07 -0.55 8.34 8.26 2c43A1 PHE 145 HA -0.06 0.01 0.48 -0.75 4.62 4.30 2c43A1 PHE 145 HB2 0.21 -0.07 0.11 -0.04 3.15 3.36 2c43A1 PHE 145 HB3 0.02 0.04 0.01 -0.04 3.06 3.09 2c43A1 PHE 145 HD2 0.07 0.06 -0.05 -0.04 7.28 7.31 2c43A1 PHE 145 HE2 -0.00 -0.04 -0.02 -0.04 7.38 7.28 2c43A1 PHE 145 HZ -0.02 -0.10 0.01 -0.04 7.32 7.17 2c43A1 PRO 146 HA -0.56 0.02 0.47 -0.51 4.44 3.86 2c43A1 PRO 146 HB2 -0.53 0.20 -0.12 -0.04 2.28 1.78 2c43A1 PRO 146 HB3 -0.51 0.05 0.06 -0.04 2.02 1.58 2c43A1 PRO 146 HG2 -0.76 -0.04 -0.13 -0.04 2.03 1.05 2c43A1 PRO 146 HG3 -1.27 0.04 0.08 -0.04 2.03 0.84 2c43A1 PRO 146 HD2 -2.28 0.03 0.15 -0.04 3.68 1.54 2c43A1 PRO 146 HD3 -0.81 0.09 0.21 -0.04 3.65 3.10 2c43A1 GLY 147 H -0.13 0.11 0.15 -0.55 8.43 8.02 2c43A1 GLY 147 HA2 0.01 0.08 0.44 -0.51 4.01 4.02 2c43A1 GLY 147 HA3 -0.01 0.07 0.32 -0.51 4.01 3.87 2c43A1 ARG 148 H -0.03 0.20 -0.12 -0.55 8.46 7.95 2c43A1 ARG 148 HA 0.03 0.05 0.62 -0.75 4.34 4.28 2c43A1 ARG 148 HB2 0.03 0.16 -0.17 -0.04 1.90 1.88 2c43A1 ARG 148 HB3 0.04 -0.02 -0.01 -0.04 1.80 1.78 2c43A1 ARG 148 HG2 0.04 -0.03 -0.12 -0.04 1.67 1.52 2c43A1 ARG 148 HG3 0.03 -0.06 0.07 -0.04 1.67 1.68 2c43A1 ARG 148 HD2 0.04 0.06 -0.02 -0.04 3.22 3.25 2c43A1 ARG 148 HD3 0.04 0.00 -0.03 -0.04 3.22 3.19 2c43A1 GLY 149 H 0.03 0.09 0.06 -0.55 8.43 8.07 2c43A1 GLY 149 HA2 0.02 -0.00 0.34 -0.51 4.01 3.86 2c43A1 GLY 149 HA3 0.02 0.06 0.29 -0.51 4.01 3.87 2c43A1 SER 150 H -0.01 0.04 0.16 -0.55 8.46 8.11 2c43A1 SER 150 HA 0.01 0.16 0.43 -0.75 4.49 4.33 2c43A1 SER 150 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 2c43A1 SER 150 HB3 0.02 0.08 0.12 -0.04 3.93 4.10 2c43A1 ILE 151 H -0.14 0.15 0.19 -0.55 8.25 7.90 2c43A1 ILE 151 HA -0.46 0.13 0.55 -0.75 4.18 3.65 2c43A1 ILE 151 HB -0.17 -0.01 0.18 -0.04 1.89 1.86 2c43A1 ILE 151 HG12 -0.53 0.06 0.08 -0.04 1.49 1.06 2c43A1 ILE 151 HG13 -0.50 -0.01 0.11 -0.04 1.21 0.76 2c43A1 ILE 151 HG23 -0.67 0.03 -0.08 -0.04 0.93 0.16 2c43A1 ILE 151 HD13 0.09 0.02 -0.04 -0.04 0.88 0.90 2c43A1 PRO 152 HA -0.04 0.12 0.48 -0.51 4.44 4.49 2c43A1 PRO 152 HB2 -0.03 -0.00 -0.01 -0.04 2.28 2.20 2c43A1 PRO 152 HB3 -0.00 0.10 0.06 -0.04 2.02 2.14 2c43A1 PRO 152 HG2 -0.01 0.07 0.07 -0.04 2.03 2.12 2c43A1 PRO 152 HG3 0.00 0.11 0.07 -0.04 2.03 2.17 2c43A1 PRO 152 HD2 -0.05 0.00 0.09 -0.04 3.68 3.68 2c43A1 PRO 152 HD3 -0.09 0.10 0.18 -0.04 3.65 3.80 2c43A1 GLU 153 H -0.04 0.07 -0.38 -0.55 8.60 7.70 2c43A1 GLU 153 HA 0.04 0.09 0.52 -0.75 4.29 4.18 2c43A1 GLU 153 HB2 0.00 0.04 0.12 -0.04 2.09 2.21 2c43A1 GLU 153 HB3 0.04 0.07 -0.03 -0.04 1.99 2.03 2c43A1 GLU 153 HG2 -0.00 0.08 0.03 -0.04 2.34 2.41 2c43A1 GLU 153 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.26 2c43A1 PHE 154 H 0.04 0.52 -0.06 -0.55 8.34 8.28 2c43A1 PHE 154 HA -0.03 0.04 0.54 -0.75 4.62 4.41 2c43A1 PHE 154 HB2 -0.24 0.10 0.13 -0.04 3.15 3.10 2c43A1 PHE 154 HB3 -0.41 0.16 0.27 -0.04 3.06 3.03 2c43A1 PHE 154 HD2 -0.30 0.01 0.01 -0.04 7.28 6.95 2c43A1 PHE 154 HE2 -0.65 -0.01 -0.02 -0.04 7.38 6.66 2c43A1 PHE 154 HZ -0.13 0.01 -0.02 -0.04 7.32 7.13 2c43A1 PHE 155 H -0.02 0.58 -0.07 -0.55 8.34 8.27 2c43A1 PHE 155 HA 0.07 0.03 0.32 -0.75 4.62 4.28 2c43A1 PHE 155 HB2 -0.06 0.06 0.10 -0.04 3.15 3.20 2c43A1 PHE 155 HB3 -0.36 0.00 -0.03 -0.04 3.06 2.62 2c43A1 PHE 155 HD2 0.03 -0.01 -0.10 -0.04 7.28 7.16 2c43A1 PHE 155 HE2 -0.12 -0.00 -0.09 -0.04 7.38 7.12 2c43A1 PHE 155 HZ 0.05 -0.04 -0.35 -0.04 7.32 6.94 2c43A1 HIS 156 H 0.12 0.34 -0.35 -0.55 8.41 7.98 2c43A1 HIS 156 HA -0.15 0.04 0.48 -0.75 4.63 4.24 2c43A1 HIS 156 HB2 -0.07 0.03 0.12 -0.04 3.26 3.30 2c43A1 HIS 156 HB3 -0.03 0.05 0.17 -0.04 3.20 3.34 2c43A1 HIS 156 HD2 -0.11 -0.00 0.03 -0.04 6.97 6.84 2c43A1 HIS 156 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.64 2c43A1 ILE 157 H 0.03 0.60 -0.06 -0.55 8.25 8.28 2c43A1 ILE 157 HA -0.08 0.00 0.53 -0.75 4.18 3.87 2c43A1 ILE 157 HB -0.00 0.12 0.24 -0.04 1.89 2.21 2c43A1 ILE 157 HG12 0.05 -0.04 0.02 -0.04 1.49 1.48 2c43A1 ILE 157 HG13 0.01 -0.02 0.08 -0.04 1.21 1.24 2c43A1 ILE 157 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 2c43A1 ILE 157 HD13 0.08 -0.01 -0.01 -0.04 0.88 0.89 2c43A1 MET 158 H -0.04 0.55 -0.24 -0.55 8.47 8.20 2c43A1 MET 158 HA 0.08 0.08 0.56 -0.75 4.52 4.49 2c43A1 MET 158 HB2 0.26 0.05 0.02 -0.04 2.15 2.45 2c43A1 MET 158 HB3 0.48 -0.09 0.12 -0.04 2.03 2.50 2c43A1 MET 158 HG2 -0.53 0.07 -0.02 -0.04 2.63 2.11 2c43A1 MET 158 HG3 -0.80 -0.06 -0.05 -0.04 2.56 1.60 2c43A1 MET 158 HE3 0.08 0.00 -0.06 -0.04 2.10 2.08 2c43A1 LYS 159 H 0.01 0.39 -0.60 -0.55 8.42 7.66 2c43A1 LYS 159 HA 0.38 0.03 0.25 -0.75 4.32 4.23 2c43A1 LYS 159 HB2 -0.20 0.21 0.21 -0.04 1.87 2.05 2c43A1 LYS 159 HB3 -0.08 -0.05 0.06 -0.04 1.79 1.67 2c43A1 LYS 159 HG2 -0.08 -0.02 0.02 -0.04 1.46 1.33 2c43A1 LYS 159 HG3 -0.37 -0.03 0.03 -0.04 1.46 1.05 2c43A1 LYS 159 HD2 -0.05 -0.01 -0.09 -0.04 1.69 1.50 2c43A1 LYS 159 HD3 -0.09 -0.06 -0.03 -0.04 1.68 1.46 2c43A1 LYS 159 HE2 -0.09 -0.02 0.03 -0.04 2.99 2.86 2c43A1 LYS 159 HE3 -0.24 0.09 0.04 -0.04 2.99 2.84 2c43A1 ARG 160 H 0.04 0.16 -0.29 -0.55 8.46 7.82 2c43A1 ARG 160 HA 0.05 0.10 0.27 -0.75 4.34 4.01 2c43A1 ARG 160 HB2 -0.03 0.04 0.05 -0.04 1.90 1.92 2c43A1 ARG 160 HB3 -0.04 -0.04 0.09 -0.04 1.80 1.77 2c43A1 ARG 160 HG2 -0.02 -0.00 -0.00 -0.04 1.67 1.61 2c43A1 ARG 160 HG3 -0.03 -0.02 0.00 -0.04 1.67 1.59 2c43A1 ARG 160 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.14 2c43A1 ARG 160 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 2c43A1 LYS 161 H -0.02 0.47 -0.36 -0.55 8.42 7.96 2c43A1 LYS 161 HA -0.42 0.01 0.45 -0.75 4.32 3.60 2c43A1 LYS 161 HB2 -0.65 0.14 0.06 -0.04 1.87 1.38 2c43A1 LYS 161 HB3 -1.22 -0.05 0.06 -0.04 1.79 0.53 2c43A1 LYS 161 HG2 -0.35 -0.04 -0.03 -0.04 1.46 1.00 2c43A1 LYS 161 HG3 -0.13 -0.00 -0.01 -0.04 1.46 1.28 2c43A1 LYS 161 HD2 0.07 0.02 0.02 -0.04 1.69 1.76 2c43A1 LYS 161 HD3 -0.84 -0.02 0.01 -0.04 1.68 0.79 2c43A1 LYS 161 HE2 0.15 0.01 0.00 -0.04 2.99 3.11 2c43A1 LYS 161 HE3 0.19 -0.02 -0.00 -0.04 2.99 3.12 2c43A1 PHE 162 H 0.01 0.44 -0.13 -0.55 8.34 8.11 2c43A1 PHE 162 HA -0.31 0.15 0.80 -0.75 4.62 4.51 2c43A1 PHE 162 HB2 -1.67 0.05 -0.01 -0.04 3.15 1.48 2c43A1 PHE 162 HB3 -0.89 -0.11 0.02 -0.04 3.06 2.04 2c43A1 PHE 162 HD2 -0.63 0.02 -0.06 -0.04 7.28 6.57 2c43A1 PHE 162 HE2 -0.78 0.04 -0.24 -0.04 7.38 6.36 2c43A1 PHE 162 HZ -0.56 -0.06 -0.10 -0.04 7.32 6.56 2c43A1 THR 163 H -0.04 0.10 0.20 -0.55 8.28 7.99 2c43A1 THR 163 HA 0.07 0.20 0.60 -0.75 4.39 4.51 2c43A1 THR 163 HB -0.01 -0.03 0.19 -0.04 4.32 4.43 2c43A1 THR 163 HG23 -0.05 0.07 0.04 -0.04 1.22 1.24 2c43A1 ASN 164 H 0.09 0.21 0.16 -0.55 8.53 8.45 2c43A1 ASN 164 HA 0.21 0.13 0.53 -0.75 4.76 4.88 2c43A1 ASN 164 HB2 0.06 0.08 0.14 -0.04 2.88 3.12 2c43A1 ASN 164 HB3 0.03 -0.05 0.16 -0.04 2.79 2.89 2c43A1 ASN 164 HD21 0.00 0.03 -0.10 -0.04 7.03 6.92 2c43A1 ASN 164 HD22 -0.00 -0.04 -0.06 -0.04 7.74 7.60 2c43A1 LYS 165 H -0.00 0.13 -0.09 -0.55 8.42 7.90 2c43A1 LYS 165 HA -0.01 0.11 0.36 -0.75 4.32 4.03 2c43A1 LYS 165 HB2 -0.08 -0.02 0.02 -0.04 1.87 1.75 2c43A1 LYS 165 HB3 -0.08 0.06 -0.05 -0.04 1.79 1.69 2c43A1 GLU 166 H -0.04 0.05 -0.36 -0.55 8.60 7.71 2c43A1 GLU 166 HA -0.13 0.13 0.49 -0.75 4.29 4.02 2c43A1 GLU 166 HB2 -0.18 0.03 0.19 -0.04 2.09 2.08 2c43A1 GLU 166 HB3 -0.35 0.05 0.06 -0.04 1.99 1.70 2c43A1 GLU 166 HG2 -0.07 0.21 0.17 -0.04 2.34 2.61 2c43A1 GLU 166 HG3 -0.07 -0.08 0.13 -0.04 2.34 2.28 2c43A1 TRP 167 H 0.04 0.64 -0.11 -0.55 7.97 7.99 2c43A1 TRP 167 HA -0.14 0.01 0.44 -0.75 4.62 4.18 2c43A1 TRP 167 HB2 -0.03 0.10 0.09 -0.04 3.23 3.36 2c43A1 TRP 167 HB3 -0.04 -0.04 -0.10 -0.04 3.23 3.01 2c43A1 TRP 167 HD1 0.01 -0.01 -0.39 -0.04 7.22 6.80 2c43A1 TRP 167 HE1 0.05 0.52 0.16 -0.04 10.20 10.90 2c43A1 TRP 167 HE3 -0.26 -0.07 0.01 -0.04 7.59 7.22 2c43A1 TRP 167 HZ2 0.19 0.11 -0.29 -0.04 7.44 7.41 2c43A1 TRP 167 HZ3 -1.32 -0.06 -0.06 -0.04 7.13 5.65 2c43A1 TRP 167 HH2 0.14 -0.05 -0.06 -0.04 7.19 7.18 2c43A1 GLU 168 H 0.12 0.37 -0.34 -0.55 8.60 8.19 2c43A1 GLU 168 HA 0.07 0.04 0.43 -0.75 4.29 4.08 2c43A1 GLU 168 HB2 0.02 0.09 0.15 -0.04 2.09 2.30 2c43A1 GLU 168 HB3 -0.00 -0.01 -0.10 -0.04 1.99 1.83 2c43A1 GLU 168 HG2 0.02 -0.02 0.00 -0.04 2.34 2.30 2c43A1 GLU 168 HG3 0.05 0.06 -0.00 -0.04 2.34 2.41 2c43A1 THR 169 H -0.02 0.38 -0.23 -0.55 8.28 7.86 2c43A1 THR 169 HA -0.06 0.04 0.55 -0.75 4.39 4.17 2c43A1 THR 169 HB -0.07 0.10 0.21 -0.04 4.32 4.52 2c43A1 THR 169 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 2c43A1 ILE 170 H -0.06 0.60 -0.01 -0.55 8.25 8.23 2c43A1 ILE 170 HA 0.07 -0.02 0.23 -0.75 4.18 3.71 2c43A1 ILE 170 HB -0.05 0.05 0.13 -0.04 1.89 1.99 2c43A1 ILE 170 HG12 -0.40 -0.04 -0.27 -0.04 1.49 0.74 2c43A1 ILE 170 HG13 -0.36 0.08 0.02 -0.04 1.21 0.90 2c43A1 ILE 170 HG23 -0.17 0.01 -0.13 -0.04 0.93 0.59 2c43A1 ILE 170 HD13 -1.24 -0.03 -0.14 -0.04 0.88 -0.56 2c43A1 ARG 171 H 0.12 0.55 -0.38 -0.55 8.46 8.19 2c43A1 ARG 171 HA 0.21 0.03 0.45 -0.75 4.34 4.27 2c43A1 ARG 171 HB2 0.12 0.17 0.08 -0.04 1.90 2.23 2c43A1 ARG 171 HB3 0.11 -0.06 0.11 -0.04 1.80 1.93 2c43A1 ARG 171 HG2 0.23 -0.07 -0.06 -0.04 1.67 1.72 2c43A1 ARG 171 HG3 0.25 0.06 -0.00 -0.04 1.67 1.93 2c43A1 ARG 171 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 2c43A1 ARG 171 HD3 0.11 -0.04 -0.00 -0.04 3.22 3.25 2c43A1 SER 172 H 0.01 0.47 -0.52 -0.55 8.46 7.87 2c43A1 SER 172 HA -0.06 0.04 0.41 -0.75 4.49 4.13 2c43A1 SER 172 HB2 -0.26 -0.14 0.10 -0.04 3.95 3.61 2c43A1 SER 172 HB3 -0.14 0.21 0.17 -0.04 3.93 4.13 2c43A1 PHE 173 H 0.23 0.19 -0.35 -0.55 8.34 7.85 2c43A1 PHE 173 HA 0.05 0.05 0.57 -0.75 4.62 4.54 2c43A1 PHE 173 HB2 0.08 0.07 -0.11 -0.04 3.15 3.15 2c43A1 PHE 173 HB3 0.08 -0.19 0.01 -0.04 3.06 2.92 2c43A1 PHE 173 HD2 0.04 0.09 -0.03 -0.04 7.28 7.34 2c43A1 PHE 173 HE2 -0.00 -0.01 -0.10 -0.04 7.38 7.23 2c43A1 PHE 173 HZ -0.01 -0.01 -0.06 -0.04 7.32 7.20 2c43A1 LYS 174 H 0.19 0.06 0.14 -0.55 8.42 8.26 2c43A1 LYS 174 HA 0.10 0.19 0.46 -0.75 4.32 4.32 2c43A1 LYS 174 HB2 0.08 -0.00 0.07 -0.04 1.87 1.98 2c43A1 LYS 174 HB3 0.07 0.08 0.09 -0.04 1.79 1.99 2c43A1 ASP 175 H 0.19 0.03 0.01 -0.55 8.40 8.08 2c43A1 ASP 175 HA 0.14 0.07 0.45 -0.75 4.63 4.55 2c43A1 ASP 175 HB2 0.14 0.10 0.12 -0.04 2.71 3.03 2c43A1 ASP 175 HB3 0.17 0.01 0.18 -0.04 2.70 3.03 2c43A1 GLU 176 H 0.16 0.23 0.25 -0.55 8.60 8.69 2c43A1 GLU 176 HA 0.18 0.18 0.42 -0.75 4.29 4.32 2c43A1 GLU 176 HB2 0.16 -0.03 0.16 -0.04 2.09 2.34 2c43A1 GLU 176 HB3 0.11 -0.02 0.03 -0.04 1.99 2.07 2c43A1 GLU 176 HG2 0.12 0.08 0.08 -0.04 2.34 2.58 2c43A1 GLU 176 HG3 0.11 0.10 0.14 -0.04 2.34 2.64 2c43A1 TRP 177 H 0.34 0.08 -0.20 -0.55 7.97 7.64 2c43A1 TRP 177 HA 0.08 0.11 0.51 -0.75 4.62 4.57 2c43A1 TRP 177 HB2 0.06 0.03 0.07 -0.04 3.23 3.35 2c43A1 TRP 177 HB3 0.05 -0.03 0.03 -0.04 3.23 3.25 2c43A1 TRP 177 HD1 0.05 0.01 -0.23 -0.04 7.22 7.00 2c43A1 TRP 177 HE1 0.09 0.07 -0.06 -0.04 10.20 10.25 2c43A1 TRP 177 HE3 0.11 -0.03 -0.02 -0.04 7.59 7.61 2c43A1 TRP 177 HZ2 -0.03 0.07 -0.08 -0.04 7.44 7.36 2c43A1 TRP 177 HZ3 0.11 -0.03 -0.06 -0.04 7.13 7.10 2c43A1 TRP 177 HH2 -0.06 0.04 -0.12 -0.04 7.19 7.00 2c43A1 THR 178 H 0.24 0.06 -0.18 -0.55 8.28 7.86 2c43A1 THR 178 HA -0.03 0.06 0.55 -0.75 4.39 4.22 2c43A1 THR 178 HB 0.06 0.16 0.09 -0.04 4.32 4.58 2c43A1 THR 178 HG23 -0.68 0.02 -0.08 -0.04 1.22 0.44 2c43A1 GLN 179 H 0.13 0.35 -0.24 -0.55 8.47 8.16 2c43A1 GLN 179 HA 0.13 0.24 0.57 -0.75 4.36 4.54 2c43A1 GLN 179 HB2 0.33 0.06 0.10 -0.04 2.15 2.60 2c43A1 GLN 179 HB3 0.39 -0.02 -0.04 -0.04 2.02 2.31 2c43A1 GLN 179 HG2 0.34 0.12 0.07 -0.04 2.40 2.88 2c43A1 GLN 179 HG3 0.26 0.05 -0.16 -0.04 2.39 2.50 2c43A1 GLN 179 HE21 0.17 -0.10 -0.02 -0.04 6.97 6.99 2c43A1 GLN 179 HE22 0.21 0.61 -0.14 -0.04 7.69 8.33 2c43A1 LEU 180 H 0.03 0.40 -0.20 -0.55 8.37 8.06 2c43A1 LEU 180 HA 0.17 0.01 0.44 -0.75 4.35 4.22 2c43A1 LEU 180 HB2 -0.24 0.07 0.23 -0.04 1.64 1.66 2c43A1 LEU 180 HB3 -0.63 0.04 0.05 -0.04 1.64 1.06 2c43A1 LEU 180 HG -0.12 -0.02 -0.04 -0.04 1.64 1.42 2c43A1 LEU 180 HD13 -0.27 -0.00 0.04 -0.04 0.93 0.66 2c43A1 LEU 180 HD23 -0.40 -0.01 -0.05 -0.04 0.89 0.39 2c43A1 ASP 181 H -0.26 0.56 -0.05 -0.55 8.40 8.11 2c43A1 ASP 181 HA 0.09 -0.02 0.45 -0.75 4.63 4.40 2c43A1 ASP 181 HB2 -0.07 0.11 0.18 -0.04 2.71 2.88 2c43A1 ASP 181 HB3 0.16 0.01 -0.09 -0.04 2.70 2.74 2c43A1 MET 182 H -0.14 0.48 -0.34 -0.55 8.47 7.93 2c43A1 MET 182 HA -0.29 0.01 0.37 -0.75 4.52 3.86 2c43A1 MET 182 HB2 -0.24 0.18 0.18 -0.04 2.15 2.22 2c43A1 MET 182 HB3 -0.08 0.09 0.11 -0.04 2.03 2.11 2c43A1 MET 182 HG2 0.19 0.05 -0.12 -0.04 2.63 2.71 2c43A1 MET 182 HG3 -0.13 -0.09 -0.03 -0.04 2.56 2.27 2c43A1 MET 182 HE3 0.06 -0.03 -0.06 -0.04 2.10 2.04 2c43A1 PHE 183 H 0.01 0.55 -0.16 -0.55 8.34 8.18 2c43A1 PHE 183 HA -0.64 0.00 0.48 -0.75 4.62 3.72 2c43A1 PHE 183 HB2 -0.21 0.03 0.09 -0.04 3.15 3.02 2c43A1 PHE 183 HB3 -0.14 0.17 0.24 -0.04 3.06 3.28 2c43A1 PHE 183 HD2 -0.85 0.01 -0.13 -0.04 7.28 6.27 2c43A1 PHE 183 HE2 0.04 0.02 -0.08 -0.04 7.38 7.32 2c43A1 PHE 183 HZ 0.30 0.01 -0.05 -0.04 7.32 7.54 2c43A1 TYR 184 H 0.11 0.65 -0.05 -0.55 8.29 8.45 2c43A1 TYR 184 HA 0.01 0.00 0.41 -0.75 4.56 4.23 2c43A1 TYR 184 HB2 -0.04 0.12 0.08 -0.04 3.06 3.17 2c43A1 TYR 184 HB3 -0.00 -0.07 -0.14 -0.04 2.98 2.72 2c43A1 TYR 184 HD2 -0.12 0.06 -0.04 -0.04 7.15 7.01 2c43A1 TYR 184 HE2 -0.24 0.01 0.03 -0.04 6.85 6.60 2c43A1 ARG 185 H -0.45 0.52 -0.32 -0.55 8.46 7.66 2c43A1 ARG 185 HA -0.48 -0.01 0.40 -0.75 4.34 3.51 2c43A1 ARG 185 HB2 -1.41 0.02 0.03 -0.04 1.90 0.50 2c43A1 ARG 185 HB3 -0.53 0.12 0.11 -0.04 1.80 1.47 2c43A1 ARG 185 HG2 -0.31 -0.03 -0.29 -0.04 1.67 1.00 2c43A1 ARG 185 HG3 -0.33 -0.05 -0.07 -0.04 1.67 1.18 2c43A1 ARG 185 HD2 -0.23 -0.02 -0.11 -0.04 3.22 2.81 2c43A1 ARG 185 HD3 -0.27 0.04 -0.08 -0.04 3.22 2.87 2c43A1 ASN 186 H -0.42 0.52 -0.22 -0.55 8.53 7.86 2c43A1 ASN 186 HA -0.41 -0.01 0.39 -0.75 4.76 3.98 2c43A1 ASN 186 HB2 -0.55 0.16 0.14 -0.04 2.88 2.59 2c43A1 ASN 186 HB3 -1.02 0.09 0.05 -0.04 2.79 1.88 2c43A1 ASN 186 HD21 0.01 -0.09 0.05 -0.04 7.03 6.96 2c43A1 ASN 186 HD22 -0.30 -0.06 0.15 -0.04 7.74 7.48 2c43A1 TRP 187 H -0.14 0.53 -0.18 -0.55 7.97 7.64 2c43A1 TRP 187 HA -0.03 0.04 0.55 -0.75 4.62 4.42 2c43A1 TRP 187 HB2 -0.32 0.06 0.05 -0.04 3.23 2.98 2c43A1 TRP 187 HB3 -0.10 0.08 0.11 -0.04 3.23 3.28 2c43A1 TRP 187 HD1 0.00 0.00 -0.65 -0.04 7.22 6.53 2c43A1 TRP 187 HE1 0.04 0.01 -0.06 -0.04 10.20 10.14 2c43A1 TRP 187 HE3 -0.29 0.02 -0.05 -0.04 7.59 7.23 2c43A1 TRP 187 HZ2 0.06 0.00 -0.01 -0.04 7.44 7.45 2c43A1 TRP 187 HZ3 0.15 0.00 -0.02 -0.04 7.13 7.23 2c43A1 TRP 187 HH2 0.07 -0.00 -0.01 -0.04 7.19 7.21 2c43A1 ALA 188 H 0.15 0.59 -0.17 -0.55 8.40 8.42 2c43A1 ALA 188 HA 0.24 -0.01 0.29 -0.75 4.34 4.10 2c43A1 ALA 188 HB3 0.08 0.03 -0.08 -0.04 1.41 1.39 2c43A1 LEU 189 H -0.22 0.52 -0.26 -0.55 8.37 7.87 2c43A1 LEU 189 HA -0.25 0.01 0.42 -0.75 4.35 3.77 2c43A1 LEU 189 HB2 -0.77 0.11 0.10 -0.04 1.64 1.04 2c43A1 LEU 189 HB3 -1.89 -0.04 -0.14 -0.04 1.64 -0.47 2c43A1 LEU 189 HG -0.28 0.06 -0.05 -0.04 1.64 1.33 2c43A1 LEU 189 HD13 -0.41 -0.02 -0.17 -0.04 0.93 0.29 2c43A1 LEU 189 HD23 -0.29 -0.01 -0.15 -0.04 0.89 0.39 2c43A1 LYS 190 H -0.45 0.57 -0.11 -0.55 8.42 7.87 2c43A1 LYS 190 HA -0.00 -0.02 0.37 -0.75 4.32 3.91 2c43A1 LYS 190 HB2 -0.33 0.10 0.12 -0.04 1.87 1.73 2c43A1 LYS 190 HB3 -0.21 -0.05 -0.10 -0.04 1.79 1.39 2c43A1 LYS 190 HG2 0.22 -0.11 0.00 -0.04 1.46 1.53 2c43A1 LYS 190 HG3 -0.09 0.11 0.08 -0.04 1.46 1.51 2c43A1 LYS 190 HD2 -0.46 0.05 0.08 -0.04 1.69 1.32 2c43A1 LYS 190 HD3 -0.19 -0.08 0.09 -0.04 1.68 1.45 2c43A1 LYS 190 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 2c43A1 LYS 190 HE3 0.08 -0.15 0.07 -0.04 2.99 2.95 2c43A1 GLU 191 H -0.16 0.70 -0.13 -0.55 8.60 8.47 2c43A1 GLU 191 HA -0.09 0.01 0.59 -0.75 4.29 4.06 2c43A1 GLU 191 HB2 -0.10 -0.00 0.07 -0.04 2.09 2.01 2c43A1 GLU 191 HB3 0.12 0.04 0.05 -0.04 1.99 2.16 2c43A1 GLU 191 HG2 0.09 0.04 -0.09 -0.04 2.34 2.34 2c43A1 GLU 191 HG3 0.02 -0.04 0.09 -0.04 2.34 2.36 2c43A1 SER 192 H 0.02 0.57 -0.37 -0.55 8.46 8.13 2c43A1 SER 192 HA 0.07 0.01 0.14 -0.75 4.49 3.95 2c43A1 SER 192 HB2 0.16 -0.07 -0.36 -0.04 3.95 3.64 2c43A1 SER 192 HB3 0.11 0.09 -0.09 -0.04 3.93 4.00 2c43A1 PHE 193 H 0.18 0.45 -0.22 -0.55 8.34 8.20 2c43A1 PHE 193 HA -0.23 0.04 0.43 -0.75 4.62 4.09 2c43A1 PHE 193 HB2 -0.01 -0.00 0.00 -0.04 3.15 3.10 2c43A1 PHE 193 HB3 -0.15 0.15 0.12 -0.04 3.06 3.13 2c43A1 PHE 193 HD2 -0.98 0.02 -0.16 -0.04 7.28 6.12 2c43A1 PHE 193 HE2 -1.17 -0.01 -0.13 -0.04 7.38 6.03 2c43A1 PHE 193 HZ -0.27 -0.00 -0.11 -0.04 7.32 6.90 2c43A1 ILE 194 H 0.00 0.54 -0.10 -0.55 8.25 8.14 2c43A1 ILE 194 HA -0.39 -0.03 0.34 -0.75 4.18 3.34 2c43A1 ILE 194 HB -0.09 0.11 0.16 -0.04 1.89 2.03 2c43A1 ILE 194 HG12 -0.35 -0.07 -0.03 -0.04 1.49 0.99 2c43A1 ILE 194 HG13 -0.10 0.01 0.01 -0.04 1.21 1.09 2c43A1 ILE 194 HG23 -0.07 -0.02 -0.11 -0.04 0.93 0.69 2c43A1 ILE 194 HD13 -0.08 -0.00 -0.08 -0.04 0.88 0.67 2c43A1 LYS 195 H -0.07 0.61 -0.25 -0.55 8.42 8.16 2c43A1 LYS 195 HA -0.05 -0.03 0.60 -0.75 4.32 4.08 2c43A1 LYS 195 HB2 0.00 0.08 0.17 -0.04 1.87 2.08 2c43A1 LYS 195 HB3 -0.00 -0.02 0.13 -0.04 1.79 1.85 2c43A1 LYS 195 HG2 0.00 -0.05 0.09 -0.04 1.46 1.46 2c43A1 LYS 195 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 2c43A1 LYS 195 HD2 0.05 -0.12 0.04 -0.04 1.69 1.62 2c43A1 LYS 195 HD3 0.05 0.11 -0.02 -0.04 1.68 1.77 2c43A1 LYS 195 HE2 0.03 -0.03 0.15 -0.04 2.99 3.10 2c43A1 LYS 195 HE3 0.03 -0.09 0.13 -0.04 2.99 3.02 2c43A1 ALA 196 H -0.08 0.47 -0.17 -0.55 8.40 8.07 2c43A1 ALA 196 HA -0.01 0.24 0.30 -0.75 4.34 4.12 2c43A1 ALA 196 HB3 0.15 0.01 -0.11 -0.04 1.41 1.42 2c43A1 ILE 197 H -0.26 0.30 -0.32 -0.55 8.25 7.43 2c43A1 ILE 197 HA -0.04 0.17 0.64 -0.75 4.18 4.19 2c43A1 ILE 197 HB -0.09 -0.04 0.08 -0.04 1.89 1.80 2c43A1 ILE 197 HG12 -0.66 0.24 0.02 -0.04 1.49 1.05 2c43A1 ILE 197 HG13 -0.25 -0.11 -0.10 -0.04 1.21 0.72 2c43A1 ILE 197 HG23 -0.16 0.00 -0.10 -0.04 0.93 0.63 2c43A1 ILE 197 HD13 -0.40 -0.03 -0.09 -0.04 0.88 0.31 2c43A1 GLY 198 H -0.10 0.29 -0.24 -0.55 8.43 7.82 2c43A1 GLY 198 HA2 -0.05 0.06 0.33 -0.51 4.01 3.84 2c43A1 GLY 198 HA3 -0.05 0.04 0.18 -0.51 4.01 3.68 2c43A1 VAL 199 H -0.06 0.18 -0.22 -0.55 8.24 7.59 2c43A1 VAL 199 HA 0.02 0.10 0.23 -0.75 4.13 3.73 2c43A1 VAL 199 HB 0.11 -0.02 -0.01 -0.04 2.12 2.16 2c43A1 VAL 199 HG13 0.07 0.02 -0.08 -0.04 0.97 0.94 2c43A1 VAL 199 HG23 0.04 0.02 -0.12 -0.04 0.95 0.85 2c43A1 GLY 200 H -0.01 0.07 -0.39 -0.55 8.43 7.56 2c43A1 GLY 200 HA2 0.02 0.02 0.27 -0.51 4.01 3.81 2c43A1 GLY 200 HA3 0.02 0.06 0.48 -0.51 4.01 4.06 2c43A1 LEU 201 H 0.03 0.17 0.26 -0.55 8.37 8.28 2c43A1 LEU 201 HA 0.03 0.09 0.78 -0.75 4.35 4.50 2c43A1 LEU 201 HB2 0.03 0.03 0.09 -0.04 1.64 1.75 2c43A1 LEU 201 HB3 0.03 -0.03 0.04 -0.04 1.64 1.63 2c43A1 LEU 201 HG 0.04 -0.02 -0.02 -0.04 1.64 1.60 2c43A1 LEU 201 HD13 0.04 0.01 0.02 -0.04 0.93 0.95 2c43A1 LEU 201 HD23 0.04 0.01 0.00 -0.04 0.89 0.90 2c43A1 GLY 202 H 0.02 0.13 0.14 -0.55 8.43 8.17 2c43A1 GLY 202 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.76 2c43A1 GLY 202 HA3 0.01 0.18 0.64 -0.51 4.01 4.33 2c43A1 PHE 203 H 0.15 0.14 -0.26 -0.55 8.34 7.81 2c43A1 PHE 203 HA -0.02 0.07 0.46 -0.75 4.62 4.37 2c43A1 PHE 203 HB2 -0.01 0.07 -0.06 -0.04 3.15 3.11 2c43A1 PHE 203 HB3 -0.04 -0.03 -0.05 -0.04 3.06 2.90 2c43A1 PHE 203 HD2 -0.02 -0.00 -0.30 -0.04 7.28 6.92 2c43A1 PHE 203 HE2 -0.00 -0.00 -0.08 -0.04 7.38 7.25 2c43A1 PHE 203 HZ 0.06 -0.02 -0.07 -0.04 7.32 7.24 2c43A1 GLU 204 H -0.63 0.14 0.14 -0.55 8.60 7.70 2c43A1 GLU 204 HA -0.11 0.09 0.61 -0.75 4.29 4.13 2c43A1 GLU 204 HB2 -0.30 -0.02 0.18 -0.04 2.09 1.91 2c43A1 GLU 204 HB3 -0.15 -0.06 0.02 -0.04 1.99 1.76 2c43A1 GLU 204 HG2 -0.22 0.09 0.09 -0.04 2.34 2.26 2c43A1 GLU 204 HG3 -0.16 -0.00 0.05 -0.04 2.34 2.19 2c43A1 LEU 205 H -0.08 0.22 0.20 -0.55 8.37 8.17 2c43A1 LEU 205 HA 0.01 0.06 0.24 -0.75 4.35 3.90 2c43A1 LEU 205 HB2 -0.21 0.06 0.16 -0.04 1.64 1.60 2c43A1 LEU 205 HB3 -0.31 0.22 0.16 -0.04 1.64 1.68 2c43A1 LEU 205 HG -0.12 0.07 0.11 -0.04 1.64 1.66 2c43A1 LEU 205 HD13 -0.42 -0.00 0.04 -0.04 0.93 0.51 2c43A1 LEU 205 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.61 2c43A1 GLN 206 H -0.09 0.07 -0.14 -0.55 8.47 7.76 2c43A1 GLN 206 HA -0.07 0.11 0.39 -0.75 4.36 4.03 2c43A1 GLN 206 HB2 -0.06 -0.03 -0.01 -0.04 2.15 2.00 2c43A1 GLN 206 HB3 -0.05 -0.03 0.01 -0.04 2.02 1.92 2c43A1 GLN 206 HG2 -0.06 0.09 0.03 -0.04 2.40 2.42 2c43A1 GLN 206 HG3 -0.03 -0.03 0.01 -0.04 2.39 2.29 2c43A1 GLN 206 HE21 0.04 0.38 -0.44 -0.04 6.97 6.92 2c43A1 GLN 206 HE22 -0.04 0.50 -0.17 -0.04 7.69 7.94 2c43A1 ARG 207 H -0.06 0.40 -0.48 -0.55 8.46 7.78 2c43A1 ARG 207 HA -0.05 -0.00 0.52 -0.75 4.34 4.05 2c43A1 ARG 207 HB2 0.05 0.25 0.09 -0.04 1.90 2.25 2c43A1 ARG 207 HB3 -0.00 -0.10 0.07 -0.04 1.80 1.73 2c43A1 ARG 207 HG2 -0.09 -0.04 0.01 -0.04 1.67 1.51 2c43A1 ARG 207 HG3 -0.15 -0.04 0.00 -0.04 1.67 1.44 2c43A1 ARG 207 HD2 -0.24 -0.02 0.03 -0.04 3.22 2.96 2c43A1 ARG 207 HD3 -0.54 0.02 0.06 -0.04 3.22 2.72 2c43A1 LEU 208 H -0.07 0.51 -0.26 -0.55 8.37 8.00 2c43A1 LEU 208 HA -0.29 0.13 0.72 -0.75 4.35 4.16 2c43A1 LEU 208 HB2 -0.12 0.13 0.19 -0.04 1.64 1.81 2c43A1 LEU 208 HB3 -0.32 -0.04 -0.03 -0.04 1.64 1.21 2c43A1 LEU 208 HG 0.11 -0.02 -0.10 -0.04 1.64 1.59 2c43A1 LEU 208 HD13 -0.23 -0.00 -0.06 -0.04 0.93 0.60 2c43A1 LEU 208 HD23 -0.73 0.00 -0.15 -0.04 0.89 -0.02 2c43A1 GLU 209 H -0.27 0.68 0.30 -0.55 8.60 8.77 2c43A1 GLU 209 HA -0.08 0.10 0.94 -0.75 4.29 4.50 2c43A1 GLU 209 HB2 -0.09 0.04 -0.07 -0.04 2.09 1.93 2c43A1 GLU 209 HB3 -0.09 -0.01 0.16 -0.04 1.99 2.01 2c43A1 GLU 209 HG2 -0.16 0.02 -0.26 -0.04 2.34 1.90 2c43A1 GLU 209 HG3 -0.09 -0.05 0.01 -0.04 2.34 2.17 2c43A1 PHE 210 H 0.11 0.17 0.11 -0.55 8.34 8.18 2c43A1 PHE 210 HA -0.08 0.28 1.00 -0.75 4.62 5.07 2c43A1 PHE 210 HB2 -0.19 -0.04 0.04 -0.04 3.15 2.92 2c43A1 PHE 210 HB3 -0.19 0.02 -0.21 -0.04 3.06 2.64 2c43A1 PHE 210 HD2 -0.35 0.03 -0.22 -0.04 7.28 6.70 2c43A1 PHE 210 HE2 -1.18 0.04 -0.22 -0.04 7.38 5.97 2c43A1 PHE 210 HZ -0.45 0.05 -0.27 -0.04 7.32 6.61 2c43A1 ASP 211 H 0.10 0.73 0.19 -0.55 8.40 8.88 2c43A1 ASP 211 HA 0.00 0.10 0.74 -0.75 4.63 4.72 2c43A1 ASP 211 HB2 0.03 -0.02 -0.05 -0.04 2.71 2.63 2c43A1 ASP 211 HB3 0.16 -0.01 0.19 -0.04 2.70 3.00 2c43A1 LEU 212 H -0.00 0.18 -0.04 -0.55 8.37 7.97 2c43A1 LEU 212 HA 0.02 0.01 0.41 -0.75 4.35 4.03 2c43A1 LEU 212 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.60 2c43A1 LEU 212 HB3 -0.04 0.10 -0.16 -0.04 1.64 1.50 2c43A1 LEU 212 HG -0.12 0.02 -0.13 -0.04 1.64 1.37 2c43A1 LEU 212 HD13 -0.09 -0.03 -0.20 -0.04 0.93 0.58 2c43A1 LEU 212 HD23 -0.20 0.00 -0.09 -0.04 0.89 0.56 2c43A1 SER 213 H 0.05 0.22 0.09 -0.55 8.46 8.27 2c43A1 SER 213 HA 0.03 -0.03 0.28 -0.75 4.49 4.02 2c43A1 SER 213 HB2 0.05 0.07 -0.17 -0.04 3.95 3.86 2c43A1 SER 213 HB3 0.07 0.10 -0.18 -0.04 3.93 3.88 2c43A1 PRO 214 HA 0.04 0.08 0.30 -0.51 4.44 4.35 2c43A1 PRO 214 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.22 2c43A1 PRO 214 HB3 0.07 0.04 0.08 -0.04 2.02 2.17 2c43A1 PRO 214 HG2 -0.23 0.14 -0.13 -0.04 2.03 1.77 2c43A1 PRO 214 HG3 0.14 0.04 0.05 -0.04 2.03 2.22 2c43A1 PRO 214 HD2 -0.08 0.10 0.27 -0.04 3.68 3.93 2c43A1 PRO 214 HD3 0.17 0.04 0.15 -0.04 3.65 3.97 2c43A1 LEU 215 H 0.05 0.11 0.06 -0.55 8.37 8.04 2c43A1 LEU 215 HA 0.08 0.13 0.33 -0.75 4.35 4.14 2c43A1 LEU 215 HB2 0.10 -0.05 0.12 -0.04 1.64 1.77 2c43A1 LEU 215 HB3 0.27 0.01 -0.09 -0.04 1.64 1.79 2c43A1 LEU 215 HG 0.25 0.03 -0.02 -0.04 1.64 1.87 2c43A1 LEU 215 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 2c43A1 LEU 215 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.84 2c43A1 ASN 216 H 0.04 0.05 -0.11 -0.55 8.53 7.96 2c43A1 ASN 216 HA -0.01 0.20 0.91 -0.75 4.76 5.11 2c43A1 ASN 216 HB2 0.08 -0.02 -0.05 -0.04 2.88 2.84 2c43A1 ASN 216 HB3 0.05 -0.03 0.04 -0.04 2.79 2.81 2c43A1 ASN 216 HD21 0.04 0.02 -0.06 -0.04 7.03 6.98 2c43A1 ASN 216 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 2c43A1 LEU 217 H -0.03 0.19 0.06 -0.55 8.37 8.05 2c43A1 LEU 217 HA -0.48 0.13 0.73 -0.75 4.35 3.98 2c43A1 LEU 217 HB2 0.06 -0.04 -0.03 -0.04 1.64 1.59 2c43A1 LEU 217 HB3 -0.07 0.07 -0.16 -0.04 1.64 1.44 2c43A1 LEU 217 HG -0.05 0.03 -0.19 -0.04 1.64 1.38 2c43A1 LEU 217 HD13 0.11 0.00 -0.19 -0.04 0.93 0.81 2c43A1 LEU 217 HD23 -0.84 0.01 -0.38 -0.04 0.89 -0.36 2c43A1 ASP 218 H 0.32 0.18 0.10 -0.55 8.40 8.45 2c43A1 ASP 218 HA 0.06 0.15 0.90 -0.75 4.63 4.98 2c43A1 ASP 218 HB2 0.17 0.04 0.01 -0.04 2.71 2.89 2c43A1 ASP 218 HB3 0.08 0.04 0.10 -0.04 2.70 2.87 2c43A1 ILE 219 H 0.02 0.07 0.11 -0.55 8.25 7.90 2c43A1 ILE 219 HA 0.01 0.13 0.54 -0.75 4.18 4.12 2c43A1 ILE 219 HB 0.01 -0.01 -0.02 -0.04 1.89 1.82 2c43A1 ILE 219 HG12 -0.02 -0.03 0.06 -0.04 1.49 1.46 2c43A1 ILE 219 HG13 -0.04 -0.03 -0.02 -0.04 1.21 1.07 2c43A1 ILE 219 HG23 -0.01 0.04 -0.04 -0.04 0.93 0.88 2c43A1 ILE 219 HD13 -0.09 -0.02 -0.31 -0.04 0.88 0.43 2c43A1 GLY 220 H 0.03 0.21 0.21 -0.55 8.43 8.33 2c43A1 GLY 220 HA2 0.02 0.01 0.31 -0.51 4.01 3.83 2c43A1 GLY 220 HA3 0.02 0.09 0.29 -0.51 4.01 3.89 2c43A1 GLN 221 H 0.03 0.25 -0.04 -0.55 8.47 8.17 2c43A1 GLN 221 HA -0.09 0.12 0.66 -0.75 4.36 4.29 2c43A1 GLN 221 HB2 -0.26 0.00 -0.07 -0.04 2.15 1.78 2c43A1 GLN 221 HB3 -0.70 0.08 -0.22 -0.04 2.02 1.14 2c43A1 GLN 221 HG2 -0.14 0.03 0.09 -0.04 2.40 2.35 2c43A1 GLN 221 HG3 -0.07 0.03 -0.25 -0.04 2.39 2.06 2c43A1 GLN 221 HE21 0.06 -0.03 -0.03 -0.04 6.97 6.93 2c43A1 GLN 221 HE22 0.03 0.01 -0.07 -0.04 7.69 7.62 2c43A1 VAL 222 H -0.09 0.14 0.11 -0.55 8.24 7.85 2c43A1 VAL 222 HA 0.08 0.30 0.93 -0.75 4.13 4.68 2c43A1 VAL 222 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 2c43A1 VAL 222 HG13 0.08 0.02 -0.22 -0.04 0.97 0.81 2c43A1 VAL 222 HG23 0.06 -0.03 -0.32 -0.04 0.95 0.62 2c43A1 TYR 223 H 0.27 0.68 0.39 -0.55 8.29 9.09 2c43A1 TYR 223 HA 0.07 0.15 0.94 -0.75 4.56 4.96 2c43A1 TYR 223 HB2 0.09 0.00 0.18 -0.04 3.06 3.28 2c43A1 TYR 223 HB3 0.08 -0.02 0.14 -0.04 2.98 3.13 2c43A1 TYR 223 HD2 0.07 0.11 0.03 -0.04 7.15 7.32 2c43A1 TYR 223 HE2 0.05 0.10 0.02 -0.04 6.85 6.99 2c43A1 LYS 224 H 0.17 0.12 0.21 -0.55 8.42 8.36 2c43A1 LYS 224 HA 0.16 0.45 1.16 -0.75 4.32 5.33 2c43A1 LYS 224 HB2 0.07 -0.02 0.07 -0.04 1.87 1.95 2c43A1 LYS 224 HB3 0.08 0.04 0.20 -0.04 1.79 2.07 2c43A1 LYS 224 HG2 0.07 0.06 -0.13 -0.04 1.46 1.42 2c43A1 LYS 224 HG3 0.07 -0.13 -0.58 -0.04 1.46 0.79 2c43A1 LYS 224 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 2c43A1 LYS 224 HD3 0.03 0.01 -0.05 -0.04 1.68 1.62 2c43A1 LYS 224 HE2 0.02 -0.02 -0.15 -0.04 2.99 2.80 2c43A1 LYS 224 HE3 0.00 0.03 -0.09 -0.04 2.99 2.89 2c43A1 GLU 225 H 0.17 0.12 0.11 -0.55 8.60 8.45 2c43A1 GLU 225 HA 0.11 0.23 0.79 -0.75 4.29 4.66 2c43A1 GLU 225 HB2 0.12 0.08 -0.12 -0.04 2.09 2.12 2c43A1 GLU 225 HB3 0.09 -0.02 0.05 -0.04 1.99 2.08 2c43A1 GLU 225 HG2 0.11 -0.15 -0.08 -0.04 2.34 2.18 2c43A1 GLU 225 HG3 0.10 -0.02 -0.04 -0.04 2.34 2.34 2c43A1 THR 226 H 0.16 0.04 -0.03 -0.55 8.28 7.91 2c43A1 THR 226 HA 0.11 0.15 0.56 -0.75 4.39 4.46 2c43A1 THR 226 HB 0.15 0.01 0.04 -0.04 4.32 4.47 2c43A1 THR 226 HG23 0.09 0.00 -0.32 -0.04 1.22 0.95 2c43A1 ARG 227 H 0.14 0.34 0.29 -0.55 8.46 8.68 2c43A1 ARG 227 HA 0.20 0.26 0.88 -0.75 4.34 4.93 2c43A1 ARG 227 HB2 0.17 -0.08 0.09 -0.04 1.90 2.04 2c43A1 ARG 227 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.72 2c43A1 ARG 227 HG2 0.08 0.08 -0.04 -0.04 1.67 1.75 2c43A1 ARG 227 HG3 0.11 0.18 -0.16 -0.04 1.67 1.76 2c43A1 ARG 227 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 2c43A1 ARG 227 HD3 0.06 0.00 -0.02 -0.04 3.22 3.23 2c43A1 LEU 228 H 0.03 0.31 0.14 -0.55 8.37 8.30 2c43A1 LEU 228 HA -0.59 0.17 0.86 -0.75 4.35 4.03 2c43A1 LEU 228 HB2 -0.69 0.01 -0.11 -0.04 1.64 0.81 2c43A1 LEU 228 HB3 -0.01 0.06 0.09 -0.04 1.64 1.74 2c43A1 LEU 228 HG -0.44 -0.08 -0.51 -0.04 1.64 0.57 2c43A1 LEU 228 HD13 -1.17 0.02 -0.15 -0.04 0.93 -0.41 2c43A1 LEU 228 HD23 -0.78 0.00 -0.12 -0.04 0.89 -0.05 2c43A1 PHE 229 H -0.07 0.78 0.30 -0.55 8.34 8.80 2c43A1 PHE 229 HA -0.13 0.17 0.66 -0.75 4.62 4.56 2c43A1 PHE 229 HB2 -0.16 0.02 0.09 -0.04 3.15 3.06 2c43A1 PHE 229 HB3 -0.10 -0.08 -0.25 -0.04 3.06 2.58 2c43A1 PHE 229 HD2 -0.09 0.05 -0.34 -0.04 7.28 6.86 2c43A1 PHE 229 HE2 -0.03 0.02 -0.11 -0.04 7.38 7.21 2c43A1 PHE 229 HZ -0.02 0.02 -0.07 -0.04 7.32 7.21 2c43A1 LEU 230 H -0.08 0.64 0.16 -0.55 8.37 8.54 2c43A1 LEU 230 HA -0.14 0.33 0.98 -0.75 4.35 4.77 2c43A1 LEU 230 HB2 -0.26 -0.02 -0.04 -0.04 1.64 1.28 2c43A1 LEU 230 HB3 -0.06 0.03 0.12 -0.04 1.64 1.68 2c43A1 LEU 230 HG 0.01 0.02 -0.26 -0.04 1.64 1.36 2c43A1 LEU 230 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 2c43A1 LEU 230 HD23 0.08 -0.00 -0.06 -0.04 0.89 0.87 2c43A1 ASP 231 H -0.04 0.74 0.31 -0.55 8.40 8.86 2c43A1 ASP 231 HA -0.02 0.03 0.36 -0.75 4.63 4.24 2c43A1 ASP 231 HB2 0.00 0.16 -0.05 -0.04 2.71 2.78 2c43A1 ASP 231 HB3 -0.01 -0.01 0.22 -0.04 2.70 2.85 2c43A1 GLY 232 H 0.01 0.11 -0.42 -0.55 8.43 7.58 2c43A1 GLY 232 HA2 0.04 -0.04 0.17 -0.51 4.01 3.67 2c43A1 GLY 232 HA3 0.02 0.07 0.20 -0.51 4.01 3.80 2c43A1 GLU 233 H 0.05 0.44 -0.43 -0.55 8.60 8.12 2c43A1 GLU 233 HA 0.13 0.13 0.82 -0.75 4.29 4.62 2c43A1 GLU 233 HB2 0.02 0.08 -0.05 -0.04 2.09 2.11 2c43A1 GLU 233 HB3 -0.00 0.02 -0.07 -0.04 1.99 1.89 2c43A1 GLU 233 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 2c43A1 GLU 233 HG3 0.05 0.02 0.17 -0.04 2.34 2.54 2c43A1 GLU 234 H -0.13 0.14 0.13 -0.55 8.60 8.19 2c43A1 GLU 234 HA -0.99 0.12 0.46 -0.75 4.29 3.13 2c43A1 GLU 234 HB2 -0.66 -0.01 0.11 -0.04 2.09 1.48 2c43A1 GLU 234 HB3 -0.26 -0.03 0.14 -0.04 1.99 1.80 2c43A1 GLU 234 HG2 -0.36 0.05 -0.23 -0.04 2.34 1.77 2c43A1 GLU 234 HG3 -1.00 0.00 -0.06 -0.04 2.34 1.23 2c43A1 GLU 235 H -0.25 0.69 0.39 -0.55 8.60 8.88 2c43A1 GLU 235 HA 0.02 0.09 0.77 -0.75 4.29 4.42 2c43A1 GLU 235 HB2 0.02 0.07 0.24 -0.04 2.09 2.37 2c43A1 GLU 235 HB3 0.41 -0.08 0.13 -0.04 1.99 2.40 2c43A1 GLU 235 HG2 -0.05 0.02 0.03 -0.04 2.34 2.30 2c43A1 GLU 235 HG3 -0.04 -0.01 -0.02 -0.04 2.34 2.22 2c43A1 LYS 236 H -0.02 0.28 0.12 -0.55 8.42 8.25 2c43A1 LYS 236 HA -0.01 0.15 0.29 -0.75 4.32 4.00 2c43A1 LYS 236 HB2 -0.02 -0.01 0.07 -0.04 1.87 1.87 2c43A1 LYS 236 HB3 -0.02 0.03 0.08 -0.04 1.79 1.83 2c43A1 LYS 236 HG2 -0.04 0.02 0.01 -0.04 1.46 1.40 2c43A1 LYS 236 HG3 -0.08 0.00 -0.07 -0.04 1.46 1.28 2c43A1 GLU 237 H 0.04 0.01 -0.29 -0.55 8.60 7.81 2c43A1 GLU 237 HA -0.09 0.16 0.72 -0.75 4.29 4.32 2c43A1 GLU 237 HB2 -0.15 0.04 -0.01 -0.04 2.09 1.93 2c43A1 GLU 237 HB3 -0.22 -0.11 0.14 -0.04 1.99 1.76 2c43A1 TRP 238 H 0.23 0.37 -0.20 -0.55 7.97 7.82 2c43A1 TRP 238 HA -0.14 0.33 1.19 -0.75 4.62 5.24 2c43A1 TRP 238 HB2 0.07 0.03 0.13 -0.04 3.23 3.41 2c43A1 TRP 238 HB3 -0.21 0.01 -0.10 -0.04 3.23 2.89 2c43A1 TRP 238 HD1 0.07 -0.10 -0.07 -0.04 7.22 7.08 2c43A1 TRP 238 HE1 0.15 -0.01 -0.09 -0.04 10.20 10.21 2c43A1 TRP 238 HE3 -0.27 0.04 -0.23 -0.04 7.59 7.09 2c43A1 TRP 238 HZ2 -0.15 0.01 -0.12 -0.04 7.44 7.13 2c43A1 TRP 238 HZ3 -0.11 0.05 -0.38 -0.04 7.13 6.65 2c43A1 TRP 238 HH2 -0.26 0.05 -0.24 -0.04 7.19 6.70 2c43A1 ALA 239 H -0.14 0.65 0.38 -0.55 8.40 8.74 2c43A1 ALA 239 HA 0.05 0.21 0.86 -0.75 4.34 4.71 2c43A1 ALA 239 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 2c43A1 PHE 240 H 0.21 0.33 0.20 -0.55 8.34 8.53 2c43A1 PHE 240 HA 0.16 0.41 1.04 -0.75 4.62 5.48 2c43A1 PHE 240 HB2 0.15 0.00 -0.03 -0.04 3.15 3.23 2c43A1 PHE 240 HB3 0.12 -0.03 -0.08 -0.04 3.06 3.03 2c43A1 PHE 240 HD2 0.18 0.11 -0.24 -0.04 7.28 7.29 2c43A1 PHE 240 HE2 0.16 -0.02 -0.19 -0.04 7.38 7.28 2c43A1 PHE 240 HZ -0.05 -0.03 -0.17 -0.04 7.32 7.03 2c43A1 GLU 241 H 0.21 0.65 0.37 -0.55 8.60 9.27 2c43A1 GLU 241 HA 0.17 0.33 1.04 -0.75 4.29 5.07 2c43A1 GLU 241 HB2 0.14 -0.06 0.15 -0.04 2.09 2.28 2c43A1 GLU 241 HB3 0.14 -0.03 -0.09 -0.04 1.99 1.97 2c43A1 GLU 241 HG2 0.07 0.00 -0.12 -0.04 2.34 2.25 2c43A1 GLU 241 HG3 0.07 -0.01 -0.28 -0.04 2.34 2.08 2c43A1 GLU 242 H 0.22 0.59 0.38 -0.55 8.60 9.24 2c43A1 GLU 242 HA 0.18 0.36 1.06 -0.75 4.29 5.14 2c43A1 GLU 242 HB2 0.21 -0.06 0.13 -0.04 2.09 2.33 2c43A1 GLU 242 HB3 0.16 0.01 0.00 -0.04 1.99 2.12 2c43A1 GLU 242 HG2 0.09 0.02 -0.18 -0.04 2.34 2.24 2c43A1 GLU 242 HG3 0.16 0.01 -0.23 -0.04 2.34 2.25 2c43A1 SER 243 H 0.17 0.66 0.44 -0.55 8.46 9.18 2c43A1 SER 243 HA 0.25 0.21 0.60 -0.75 4.49 4.80 2c43A1 SER 243 HB2 0.11 -0.06 0.03 -0.04 3.95 4.00 2c43A1 SER 243 HB3 0.17 0.09 0.04 -0.04 3.93 4.20 2c43A1 LYS 244 H 0.07 0.26 0.14 -0.55 8.42 8.34 2c43A1 LYS 244 HA -0.16 0.29 1.03 -0.75 4.32 4.73 2c43A1 LYS 244 HB2 -0.05 -0.07 -0.01 -0.04 1.87 1.69 2c43A1 LYS 244 HB3 -0.19 0.20 -0.07 -0.04 1.79 1.69 2c43A1 LYS 244 HG2 -0.68 0.04 -0.14 -0.04 1.46 0.63 2c43A1 LYS 244 HG3 -0.05 -0.06 -0.31 -0.04 1.46 1.00 2c43A1 LYS 244 HD2 -0.08 0.04 -0.21 -0.04 1.69 1.40 2c43A1 LYS 244 HD3 -0.06 -0.12 -0.44 -0.04 1.68 1.01 2c43A1 LYS 244 HE2 -0.13 -0.02 -0.01 -0.04 2.99 2.78 2c43A1 LYS 244 HE3 -0.25 -0.06 -0.10 -0.04 2.99 2.54 2c43A1 ILE 245 H -0.16 0.27 0.10 -0.55 8.25 7.90 2c43A1 ILE 245 HA -0.15 0.08 0.51 -0.75 4.18 3.86 2c43A1 ILE 245 HB -0.53 -0.00 0.01 -0.04 1.89 1.33 2c43A1 ILE 245 HG23 -0.41 0.01 -0.11 -0.04 0.93 0.38 2c43A1 ASP 246 H -0.10 0.14 0.06 -0.55 8.40 7.95 2c43A1 ASP 246 HA -0.07 0.25 0.42 -0.75 4.63 4.48 2c43A1 ASP 246 HB2 -0.02 -0.09 0.21 -0.04 2.71 2.77 2c43A1 ASP 246 HB3 0.01 0.15 0.01 -0.04 2.70 2.84 2c43A1 GLU 247 H -0.20 0.18 0.13 -0.55 8.60 8.16 2c43A1 GLU 247 HA -0.23 0.11 0.26 -0.75 4.29 3.68 2c43A1 HIS 248 H -0.16 -0.05 -0.39 -0.55 8.41 7.27 2c43A1 HIS 248 HA -0.08 0.27 0.94 -0.75 4.63 5.01 2c43A1 HIS 248 HB2 -0.07 -0.02 -0.03 -0.04 3.26 3.11 2c43A1 HIS 248 HB3 -0.02 0.10 0.16 -0.04 3.20 3.40 2c43A1 HIS 248 HD2 0.09 0.01 -0.03 -0.04 6.97 7.00 2c43A1 HIS 248 HE1 0.02 0.03 -0.06 -0.04 7.75 7.70 2c43A1 HIS 249 H -0.00 0.19 -0.08 -0.55 8.41 7.98 2c43A1 HIS 249 HA -0.02 0.31 1.07 -0.75 4.63 5.24 2c43A1 HIS 249 HB2 -0.11 -0.21 0.12 -0.04 3.26 3.01 2c43A1 HIS 249 HB3 -0.05 0.10 -0.08 -0.04 3.20 3.12 2c43A1 HIS 249 HD2 0.14 0.12 -0.16 -0.04 6.97 7.03 2c43A1 HIS 249 HE1 0.14 0.05 -0.06 -0.04 7.75 7.83 2c43A1 PHE 250 H 0.17 0.77 0.34 -0.55 8.34 9.07 2c43A1 PHE 250 HA 0.00 0.21 0.99 -0.75 4.62 5.06 2c43A1 PHE 250 HB2 0.01 -0.00 0.08 -0.04 3.15 3.19 2c43A1 PHE 250 HB3 0.01 0.05 -0.14 -0.04 3.06 2.94 2c43A1 PHE 250 HD2 -0.01 0.02 -0.12 -0.04 7.28 7.13 2c43A1 PHE 250 HE2 -0.04 -0.05 -0.06 -0.04 7.38 7.18 2c43A1 PHE 250 HZ -0.05 -0.04 -0.08 -0.04 7.32 7.11 2c43A1 VAL 251 H 0.09 0.77 0.41 -0.55 8.24 8.96 2c43A1 VAL 251 HA 0.05 0.31 1.13 -0.75 4.13 4.87 2c43A1 VAL 251 HB -0.15 -0.04 0.02 -0.04 2.12 1.91 2c43A1 VAL 251 HG13 -0.18 0.02 -0.20 -0.04 0.97 0.58 2c43A1 VAL 251 HG23 -0.31 -0.04 -0.21 -0.04 0.95 0.36 2c43A1 ALA 252 H 0.10 0.58 0.29 -0.55 8.40 8.83 2c43A1 ALA 252 HA 0.16 0.31 0.92 -0.75 4.34 4.97 2c43A1 ALA 252 HB3 0.07 0.01 -0.17 -0.04 1.41 1.28 2c43A1 VAL 253 H 0.21 0.61 0.32 -0.55 8.24 8.83 2c43A1 VAL 253 HA 0.16 0.37 0.94 -0.75 4.13 4.86 2c43A1 VAL 253 HB 0.13 -0.09 0.13 -0.04 2.12 2.26 2c43A1 VAL 253 HG13 0.05 0.03 -0.12 -0.04 0.97 0.89 2c43A1 VAL 253 HG23 0.26 -0.01 -0.11 -0.04 0.95 1.06 2c43A1 ALA 254 H 0.17 0.53 0.18 -0.55 8.40 8.74 2c43A1 ALA 254 HA -0.07 0.26 0.98 -0.75 4.34 4.76 2c43A1 ALA 254 HB3 0.36 -0.00 -0.17 -0.04 1.41 1.56 2c43A1 LEU 255 H -0.09 0.67 0.32 -0.55 8.37 8.72 2c43A1 LEU 255 HA -0.09 0.45 0.94 -0.75 4.35 4.89 2c43A1 LEU 255 HB2 -0.12 -0.09 0.03 -0.04 1.64 1.42 2c43A1 LEU 255 HB3 -0.13 0.00 -0.12 -0.04 1.64 1.35 2c43A1 LEU 255 HG -0.02 -0.10 -0.69 -0.04 1.64 0.79 2c43A1 LEU 255 HD13 -0.04 -0.02 -0.23 -0.04 0.93 0.61 2c43A1 LEU 255 HD23 -0.07 0.03 -0.20 -0.04 0.89 0.61 2c43A1 ARG 256 H -0.49 0.62 0.27 -0.55 8.46 8.31 2c43A1 ARG 256 HA -1.00 0.25 1.11 -0.75 4.34 3.95 2c43A1 ARG 256 HB2 -2.78 -0.02 -0.03 -0.04 1.90 -0.97 2c43A1 ARG 256 HB3 -0.82 0.01 0.14 -0.04 1.80 1.09 2c43A1 ARG 256 HG2 -0.70 -0.06 -0.13 -0.04 1.67 0.74 2c43A1 ARG 256 HG3 -1.77 -0.07 -0.11 -0.04 1.67 -0.32 2c43A1 LYS 257 H -0.38 0.62 0.21 -0.55 8.42 8.32 2c43A1 LYS 257 HA -0.19 0.10 0.47 -0.75 4.32 3.95 2c43A1 PRO 274 HA -0.00 -0.04 0.11 -0.51 4.44 4.00 2c43A1 PRO 274 HB2 -0.01 0.01 0.02 -0.04 2.28 2.27 2c43A1 PRO 274 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.05 2c43A1 PRO 274 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 2c43A1 PRO 274 HG3 -0.00 -0.00 0.03 -0.04 2.03 2.01 2c43A1 PRO 274 HD2 -0.01 -0.00 0.04 -0.04 3.68 3.67 2c43A1 PRO 274 HD3 -0.00 -0.01 0.04 -0.04 3.65 3.64 2c43A1 THR 275 H -0.01 0.18 0.08 -0.55 8.28 7.98 2c43A1 THR 275 HA -0.02 0.18 0.76 -0.75 4.39 4.56 2c43A1 THR 275 HB -0.02 -0.03 0.00 -0.04 4.32 4.23 2c43A1 THR 275 HG23 -0.04 0.02 -0.09 -0.04 1.22 1.07 2c43A1 GLN 276 H -0.02 0.27 0.17 -0.55 8.47 8.34 2c43A1 GLN 276 HA -0.02 0.09 0.94 -0.75 4.36 4.62 2c43A1 GLN 276 HB2 -0.01 0.03 0.01 -0.04 2.15 2.14 2c43A1 GLN 276 HB3 -0.01 0.06 0.12 -0.04 2.02 2.14 2c43A1 GLN 276 HG2 -0.00 0.01 0.06 -0.04 2.40 2.43 2c43A1 GLN 276 HG3 0.00 0.01 -0.00 -0.04 2.39 2.36 2c43A1 GLN 276 HE21 0.02 0.05 -0.11 -0.04 6.97 6.88 2c43A1 GLN 276 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 2c43A1 ARG 277 H -0.02 0.09 0.08 -0.55 8.46 8.05 2c43A1 ARG 277 HA -0.11 0.27 0.67 -0.75 4.34 4.42 2c43A1 ARG 277 HB2 -0.01 -0.04 -0.09 -0.04 1.90 1.72 2c43A1 ARG 277 HB3 -0.04 0.01 -0.01 -0.04 1.80 1.72 2c43A1 ARG 277 HG2 -0.03 0.01 -0.34 -0.04 1.67 1.27 2c43A1 ARG 277 HG3 -0.02 0.02 -0.16 -0.04 1.67 1.47 2c43A1 ARG 277 HD2 -0.09 0.04 -0.16 -0.04 3.22 2.97 2c43A1 ARG 277 HD3 -0.06 0.05 -0.52 -0.04 3.22 2.64 2c43A1 GLN 278 H -0.01 -0.02 -0.05 -0.55 8.47 7.85 2c43A1 GLN 278 HA 0.10 0.05 0.52 -0.75 4.36 4.27 2c43A1 GLN 278 HB2 0.03 0.02 -0.04 -0.04 2.15 2.12 2c43A1 GLN 278 HB3 0.08 0.05 -0.01 -0.04 2.02 2.10 2c43A1 GLN 278 HG2 0.04 -0.03 -0.13 -0.04 2.40 2.24 2c43A1 GLN 278 HG3 0.01 -0.09 0.00 -0.04 2.39 2.27 2c43A1 GLN 278 HE21 0.00 0.19 -0.04 -0.04 6.97 7.07 2c43A1 GLN 278 HE22 -0.00 -0.17 -0.37 -0.04 7.69 7.11 2c43A1 PHE 279 H 0.31 0.04 0.07 -0.55 8.34 8.20 2c43A1 PHE 279 HA 0.09 0.26 0.31 -0.75 4.62 4.52 2c43A1 PHE 279 HB2 0.01 -0.09 -0.00 -0.04 3.15 3.03 2c43A1 PHE 279 HB3 0.06 -0.02 -0.26 -0.04 3.06 2.80 2c43A1 PHE 279 HD2 0.07 -0.04 -0.30 -0.04 7.28 6.97 2c43A1 PHE 279 HE2 0.06 0.03 -0.17 -0.04 7.38 7.26 2c43A1 PHE 279 HZ 0.05 0.02 -0.19 -0.04 7.32 7.16 2c43A1 THR 280 H 0.23 0.68 0.36 -0.55 8.28 9.01 2c43A1 THR 280 HA 0.12 0.07 0.79 -0.75 4.39 4.62 2c43A1 THR 280 HB 0.32 0.05 0.20 -0.04 4.32 4.84 2c43A1 THR 280 HG23 0.04 -0.02 -0.14 -0.04 1.22 1.07 2c43A1 ILE 281 H 0.08 0.19 0.12 -0.55 8.25 8.09 2c43A1 ILE 281 HA 0.14 0.14 0.70 -0.75 4.18 4.41 2c43A1 ILE 281 HB 0.07 -0.01 0.14 -0.04 1.89 2.05 2c43A1 ILE 281 HG12 0.09 -0.04 -0.16 -0.04 1.49 1.34 2c43A1 ILE 281 HG13 0.09 0.04 -0.22 -0.04 1.21 1.08 2c43A1 ILE 281 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.82 2c43A1 ILE 281 HD13 0.04 -0.00 -0.04 -0.04 0.88 0.83 2c43A1 LEU 282 H 0.12 0.70 0.42 -0.55 8.37 9.06 2c43A1 LEU 282 HA -0.04 0.10 0.71 -0.75 4.35 4.37 2c43A1 LEU 282 HB2 0.01 0.05 0.07 -0.04 1.64 1.73 2c43A1 LEU 282 HB3 -0.16 -0.06 0.06 -0.04 1.64 1.44 2c43A1 LEU 282 HG -0.25 0.08 -0.05 -0.04 1.64 1.39 2c43A1 LEU 282 HD13 -0.85 0.01 -0.11 -0.04 0.93 -0.06 2c43A1 LEU 282 HD23 -0.45 0.00 -0.12 -0.04 0.89 0.29 2c43A1 ASN 283 H -0.01 0.08 0.17 -0.55 8.53 8.22 2c43A1 ASN 283 HA 0.24 0.27 0.85 -0.75 4.76 5.36 2c43A1 ASN 283 HB2 0.12 -0.07 0.20 -0.04 2.88 3.09 2c43A1 ASN 283 HB3 0.06 0.13 0.02 -0.04 2.79 2.96 2c43A1 ASN 283 HD21 0.01 0.06 0.01 -0.04 7.03 7.07 2c43A1 ASN 283 HD22 0.03 0.08 0.01 -0.04 7.74 7.82 2c43A1 PHE 284 H 0.27 0.19 0.12 -0.55 8.34 8.37 2c43A1 PHE 284 HA -0.37 0.14 0.36 -0.75 4.62 4.00 2c43A1 PHE 284 HB2 -0.23 0.03 0.06 -0.04 3.15 2.97 2c43A1 PHE 284 HB3 0.11 -0.04 0.08 -0.04 3.06 3.17 2c43A1 PHE 284 HD2 -0.25 -0.01 -0.10 -0.04 7.28 6.88 2c43A1 PHE 284 HE2 0.15 0.02 -0.09 -0.04 7.38 7.42 2c43A1 PHE 284 HZ 0.17 0.12 -0.07 -0.04 7.32 7.51 2c43A1 ASN 285 H 0.07 0.05 -0.12 -0.55 8.53 7.98 2c43A1 ASN 285 HA -0.24 0.14 0.43 -0.75 4.76 4.34 2c43A1 ASN 285 HB2 -0.02 -0.07 0.03 -0.04 2.88 2.77 2c43A1 ASN 285 HB3 -0.07 0.11 -0.04 -0.04 2.79 2.75 2c43A1 ASN 285 HD21 0.05 -0.00 -0.01 -0.04 7.03 7.03 2c43A1 ASN 285 HD22 -0.02 0.08 -0.01 -0.04 7.74 7.75 2c43A1 ASP 286 H -0.11 -0.03 -0.33 -0.55 8.40 7.38 2c43A1 ASP 286 HA -0.18 0.11 0.41 -0.75 4.63 4.22 2c43A1 ASP 286 HB2 -0.20 0.05 0.08 -0.04 2.71 2.60 2c43A1 ASP 286 HB3 -0.26 0.09 0.03 -0.04 2.70 2.52 2c43A1 LEU 287 H -0.30 0.35 -0.15 -0.55 8.37 7.73 2c43A1 LEU 287 HA -0.24 0.07 0.47 -0.75 4.35 3.90 2c43A1 LEU 287 HB2 -0.50 0.10 0.05 -0.04 1.64 1.25 2c43A1 LEU 287 HB3 -0.29 -0.00 -0.08 -0.04 1.64 1.22 2c43A1 LEU 287 HG -0.51 0.10 -0.09 -0.04 1.64 1.10 2c43A1 LEU 287 HD13 -1.35 -0.03 -0.11 -0.04 0.93 -0.60 2c43A1 LEU 287 HD23 -0.32 -0.00 -0.16 -0.04 0.89 0.37 2c43A1 MET 288 H -0.45 0.33 -0.44 -0.55 8.47 7.37 2c43A1 MET 288 HA -0.45 0.10 0.52 -0.75 4.52 3.93 2c43A1 MET 288 HB2 -0.52 0.05 0.08 -0.04 2.15 1.73 2c43A1 MET 288 HB3 -0.41 -0.02 0.10 -0.04 2.03 1.66 2c43A1 MET 288 HG2 -1.44 0.10 -0.06 -0.04 2.63 1.20 2c43A1 MET 288 HG3 -1.09 -0.11 -0.08 -0.04 2.56 1.23 2c43A1 MET 288 HE3 -0.13 -0.01 -0.19 -0.04 2.10 1.73 2c43A1 SER 289 H -0.22 0.33 -0.51 -0.55 8.46 7.52 2c43A1 SER 289 HA -0.17 0.02 0.21 -0.75 4.49 3.80 2c43A1 SER 289 HB2 -0.10 -0.04 0.03 -0.04 3.95 3.80 2c43A1 SER 289 HB3 -0.14 -0.05 0.13 -0.04 3.93 3.82 2c43A1 SER 290 H -0.12 0.12 -0.15 -0.55 8.46 7.77 2c43A1 SER 290 HA -0.13 0.22 0.89 -0.75 4.49 4.72 2c43A1 SER 290 HB2 0.35 0.03 0.01 -0.04 3.95 4.29 2c43A1 SER 290 HB3 0.18 -0.05 0.14 -0.04 3.93 4.16 2c43A1 ALA 291 H -0.67 0.26 -0.46 -0.55 8.40 6.99 2c43A1 ALA 291 HA -3.37 0.07 0.32 -0.75 4.34 0.60 2c43A1 ALA 291 HB3 -1.06 0.02 0.02 -0.04 1.41 0.35 2c43A1 VAL 292 H -1.40 0.30 0.21 -0.55 8.24 6.80 2c43A1 VAL 292 HA -0.29 0.09 0.54 -0.75 4.13 3.72 2c43A1 VAL 292 HB -0.26 0.02 -0.24 -0.04 2.12 1.59 2c43A1 VAL 292 HG13 0.02 0.04 -0.17 -0.04 0.97 0.81 2c43A1 VAL 292 HG23 -0.12 0.00 0.06 -0.04 0.95 0.85 2c43A1 PRO 293 HA -0.04 0.08 0.25 -0.51 4.44 4.22 2c43A1 PRO 293 HB2 -0.04 0.01 -0.07 -0.04 2.28 2.14 2c43A1 PRO 293 HB3 -0.04 0.04 0.03 -0.04 2.02 2.01 2c43A1 PRO 293 HG2 -0.06 -0.02 0.04 -0.04 2.03 1.95 2c43A1 PRO 293 HG3 -0.08 0.01 0.02 -0.04 2.03 1.94 2c43A1 PRO 293 HD2 -0.09 0.09 0.16 -0.04 3.68 3.79 2c43A1 PRO 293 HD3 -0.14 0.11 0.16 -0.04 3.65 3.74 2c43A1 MET 294 H 0.02 0.89 0.41 -0.55 8.47 9.25 2c43A1 MET 294 HA 0.02 0.11 0.93 -0.75 4.52 4.83 2c43A1 MET 294 HB2 0.06 0.15 0.06 -0.04 2.15 2.38 2c43A1 MET 294 HB3 0.04 -0.09 0.05 -0.04 2.03 1.99 2c43A1 MET 294 HG2 0.13 -0.02 -0.23 -0.04 2.63 2.47 2c43A1 MET 294 HG3 0.23 0.13 -0.15 -0.04 2.56 2.73 2c43A1 MET 294 HE3 0.11 0.02 -0.41 -0.04 2.10 1.78 2c43A1 THR 295 H -0.01 0.36 0.35 -0.55 8.28 8.44 2c43A1 THR 295 HA -0.01 0.16 0.88 -0.75 4.39 4.67 2c43A1 THR 295 HB -0.02 0.00 0.11 -0.04 4.32 4.37 2c43A1 THR 295 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.08 2c43A1 PRO 296 HA -0.01 0.04 0.50 -0.51 4.44 4.46 2c43A1 PRO 296 HB2 0.00 0.06 -0.06 -0.04 2.28 2.24 2c43A1 PRO 296 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.05 2c43A1 PRO 296 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 2c43A1 PRO 296 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2c43A1 PRO 296 HD2 -0.00 0.08 0.18 -0.04 3.68 3.89 2c43A1 PRO 296 HD3 -0.00 0.18 0.20 -0.04 3.65 3.99 2c43A1 GLU 297 H -0.01 0.05 0.12 -0.55 8.60 8.22 2c43A1 GLU 297 HA -0.02 0.09 0.35 -0.75 4.29 3.96 2c43A1 GLU 297 HB2 -0.01 0.02 0.10 -0.04 2.09 2.15 2c43A1 GLU 297 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 2c43A1 GLU 297 HG2 0.02 -0.03 -0.14 -0.04 2.34 2.15 2c43A1 GLU 297 HG3 -0.00 0.00 -0.08 -0.04 2.34 2.22 2c43A1 ASP 298 H 0.02 0.15 0.06 -0.55 8.40 8.08 2c43A1 ASP 298 HA 0.08 0.26 0.96 -0.75 4.63 5.18 2c43A1 ASP 298 HB2 -0.01 0.20 -0.08 -0.04 2.71 2.77 2c43A1 ASP 298 HB3 0.01 -0.03 0.15 -0.04 2.70 2.78 2c43A1 PRO 299 HA 0.21 0.04 0.28 -0.51 4.44 4.46 2c43A1 PRO 299 HB2 0.11 0.07 -0.03 -0.04 2.28 2.38 2c43A1 PRO 299 HB3 0.11 0.01 0.05 -0.04 2.02 2.15 2c43A1 PRO 299 HG2 0.06 0.06 0.03 -0.04 2.03 2.14 2c43A1 PRO 299 HG3 0.06 0.01 -0.04 -0.04 2.03 2.03 2c43A1 PRO 299 HD2 0.09 0.09 0.18 -0.04 3.68 4.00 2c43A1 PRO 299 HD3 0.07 0.43 0.13 -0.04 3.65 4.25 2c43A1 SER 300 H 0.17 0.10 -0.26 -0.55 8.46 7.93 2c43A1 SER 300 HA 0.07 0.12 0.42 -0.75 4.49 4.35 2c43A1 SER 300 HB2 -0.00 0.06 0.05 -0.04 3.95 4.01 2c43A1 SER 300 HB3 0.08 -0.04 0.06 -0.04 3.93 3.99 2c43A1 PHE 301 H 0.46 0.31 -0.36 -0.55 8.34 8.20 2c43A1 PHE 301 HA 0.15 0.14 0.43 -0.75 4.62 4.58 2c43A1 PHE 301 HB2 0.19 0.19 0.08 -0.04 3.15 3.57 2c43A1 PHE 301 HB3 0.44 -0.08 0.02 -0.04 3.06 3.40 2c43A1 PHE 301 HD2 0.29 -0.08 -0.07 -0.04 7.28 7.38 2c43A1 PHE 301 HE2 0.17 -0.02 -0.10 -0.04 7.38 7.39 2c43A1 PHE 301 HZ 0.11 0.09 -0.09 -0.04 7.32 7.39 2c43A1 TRP 302 H 0.44 0.46 -0.46 -0.55 7.97 7.87 2c43A1 TRP 302 HA 0.26 0.05 0.80 -0.75 4.62 4.98 2c43A1 TRP 302 HB2 0.23 -0.06 0.02 -0.04 3.23 3.38 2c43A1 TRP 302 HB3 0.13 0.16 0.08 -0.04 3.23 3.56 2c43A1 TRP 302 HD1 0.06 0.05 -0.13 -0.04 7.22 7.16 2c43A1 TRP 302 HE1 0.03 -0.00 -0.01 -0.04 10.20 10.17 2c43A1 TRP 302 HE3 0.25 0.10 0.06 -0.04 7.59 7.96 2c43A1 TRP 302 HZ2 -0.00 0.01 0.01 -0.04 7.44 7.42 2c43A1 TRP 302 HZ3 -0.07 0.08 -0.10 -0.04 7.13 7.00 2c43A1 TRP 302 HH2 -0.05 0.05 -0.03 -0.04 7.19 7.12 2c43A1 ASP 303 H -0.90 0.07 0.10 -0.55 8.40 7.11 2c43A1 ASP 303 HA -0.49 -0.04 0.33 -0.75 4.63 3.68 2c43A1 ASP 303 HB2 -0.25 -0.12 -0.29 -0.04 2.71 2.01 2c43A1 ASP 303 HB3 -0.03 0.34 0.01 -0.04 2.70 2.98 2c43A1 CYS 304 H -0.35 -0.02 -0.21 -0.55 8.50 7.36 2c43A1 CYS 304 HA -0.28 0.18 0.85 -0.75 4.58 4.58 2c43A1 CYS 304 HB2 -0.49 -0.02 0.15 -0.04 2.97 2.57 2c43A1 CYS 304 HB3 -0.30 0.19 -0.07 -0.04 2.97 2.75 2c43A1 PHE 305 H -0.28 0.02 0.07 -0.55 8.34 7.60 2c43A1 PHE 305 HA -0.30 0.41 0.92 -0.75 4.62 4.90 2c43A1 PHE 305 HB2 -0.63 -0.14 0.03 -0.04 3.15 2.37 2c43A1 PHE 305 HB3 -0.50 -0.09 0.03 -0.04 3.06 2.46 2c43A1 PHE 305 HD2 -0.24 -0.01 -0.21 -0.04 7.28 6.78 2c43A1 PHE 305 HE2 0.23 0.17 -0.05 -0.04 7.38 7.68 2c43A1 PHE 305 HZ 0.30 0.01 -0.13 -0.04 7.32 7.46 2c43A1 CYS 306 H -0.36 0.81 0.39 -0.55 8.50 8.80 2c43A1 CYS 306 HA -0.23 0.17 0.87 -0.75 4.58 4.64 2c43A1 CYS 306 HB2 -1.44 -0.08 -0.08 -0.04 2.97 1.32 2c43A1 CYS 306 HB3 -0.41 -0.02 0.03 -0.04 2.97 2.54 2c43A1 PHE 307 H 0.18 0.29 0.20 -0.55 8.34 8.46 2c43A1 PHE 307 HA 0.18 0.08 0.99 -0.75 4.62 5.12 2c43A1 PHE 307 HB2 -0.01 0.03 0.07 -0.04 3.15 3.20 2c43A1 PHE 307 HB3 -0.01 -0.05 0.06 -0.04 3.06 3.02 2c43A1 PHE 307 HD2 -0.10 -0.01 0.00 -0.04 7.28 7.13 2c43A1 PHE 307 HE2 -0.24 0.06 -0.02 -0.04 7.38 7.14 2c43A1 PHE 307 HZ -0.36 -0.00 -0.02 -0.04 7.32 6.89 2c43A1 THR 308 H 0.18 0.16 0.18 -0.55 8.28 8.25 2c43A1 THR 308 HA 0.04 0.11 0.15 -0.75 4.39 3.95 2c43A1 THR 308 HB -0.12 0.09 0.06 -0.04 4.32 4.32 2c43A1 THR 308 HG23 -0.38 -0.01 0.04 -0.04 1.22 0.84 2c43A1 GLU 309 H 0.11 -0.02 -0.24 -0.55 8.60 7.90 2c43A1 GLU 309 HA 0.01 0.11 0.48 -0.75 4.29 4.14 2c43A1 GLU 309 HB2 0.00 -0.07 -0.03 -0.04 2.09 1.95 2c43A1 GLU 309 HB3 -0.02 0.06 -0.06 -0.04 1.99 1.93 2c43A1 GLU 309 HG2 -0.05 0.03 0.01 -0.04 2.34 2.29 2c43A1 GLU 309 HG3 -0.02 0.04 0.05 -0.04 2.34 2.37 2c43A1 GLU 310 H 0.13 0.35 -0.30 -0.55 8.60 8.23 2c43A1 GLU 310 HA 0.03 0.07 0.56 -0.75 4.29 4.20 2c43A1 GLU 310 HB2 0.13 0.10 0.13 -0.04 2.09 2.41 2c43A1 GLU 310 HB3 0.06 -0.01 0.09 -0.04 1.99 2.09 2c43A1 GLU 310 HG2 0.04 0.03 0.04 -0.04 2.34 2.40 2c43A1 GLU 310 HG3 0.09 -0.11 0.00 -0.04 2.34 2.28 2c43A1 ILE 311 H 0.07 0.36 -0.24 -0.55 8.25 7.88 2c43A1 ILE 311 HA 0.04 0.22 0.97 -0.75 4.18 4.65 2c43A1 ILE 311 HB 0.04 0.08 0.03 -0.04 1.89 2.00 2c43A1 ILE 311 HG12 0.12 -0.10 -0.01 -0.04 1.49 1.45 2c43A1 ILE 311 HG13 0.01 0.06 -0.22 -0.04 1.21 1.03 2c43A1 ILE 311 HG23 0.10 -0.03 -0.16 -0.04 0.93 0.80 2c43A1 ILE 311 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.78 2c43A1 PRO 312 HA -0.00 0.08 0.67 -0.51 4.44 4.67 2c43A1 PRO 312 HB2 -0.00 0.03 -0.09 -0.04 2.28 2.18 2c43A1 PRO 312 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2c43A1 PRO 312 HG2 0.01 -0.01 0.08 -0.04 2.03 2.08 2c43A1 PRO 312 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 2c43A1 PRO 312 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 2c43A1 PRO 312 HD3 0.02 0.17 0.19 -0.04 3.65 3.98 2c43A1 ILE 313 H -0.02 0.14 0.16 -0.55 8.25 7.98 2c43A1 ILE 313 HA -0.03 0.05 0.65 -0.75 4.18 4.09 2c43A1 ILE 313 HB -0.03 -0.03 0.18 -0.04 1.89 1.97 2c43A1 ILE 313 HG12 -0.08 -0.02 0.02 -0.04 1.49 1.38 2c43A1 ILE 313 HG13 -0.04 0.12 -0.04 -0.04 1.21 1.21 2c43A1 ILE 313 HG23 -0.03 -0.00 -0.06 -0.04 0.93 0.80 2c43A1 ILE 313 HD13 -0.05 -0.03 0.00 -0.04 0.88 0.77 2c43A1 ARG 314 H -0.01 0.18 0.20 -0.55 8.46 8.27 2c43A1 ARG 314 HA 0.00 0.14 0.52 -0.75 4.34 4.25 2c43A1 ARG 314 HB2 0.01 0.03 0.05 -0.04 1.90 1.94 2c43A1 ARG 314 HB3 0.01 -0.11 0.16 -0.04 1.80 1.82 2c43A1 ARG 314 HG2 -0.00 0.13 -0.22 -0.04 1.67 1.53 2c43A1 ARG 314 HG3 -0.00 0.07 -0.73 -0.04 1.67 0.97 2c43A1 ARG 314 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.09 2c43A1 ARG 314 HD3 0.01 0.01 -0.04 -0.04 3.22 3.15 2c43A1 ASN 315 H 0.01 0.11 0.08 -0.55 8.53 8.18 2c43A1 ASN 315 HA 0.02 0.02 0.06 -0.75 4.76 4.11 2c43A1 ASN 315 HB2 0.01 0.27 0.60 -0.04 2.88 3.71 2c43A1 ASN 315 HB3 0.02 -0.07 0.13 -0.04 2.79 2.83 2c43A1 ASN 315 HD21 0.02 -0.02 0.01 -0.04 7.03 6.99 2c43A1 ASN 315 HD22 0.02 -0.03 0.04 -0.04 7.74 7.74