============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TRP 4 1.040 25.954 -8.254 -11.571 -99.200 -91.000 TRP6 4 1.020 25.244 -8.926 -13.715 -99.200 -91.000 TRP 6 1.040 27.328 -1.575 -6.906 -99.200 -91.000 TRP6 6 1.020 29.620 -1.283 -6.452 -99.200 -91.000 TYR 20 0.840 26.185 -12.168 15.142 -99.200 -91.000 PHE 21 1.000 20.721 -8.217 16.994 -99.200 -91.000 PHE 36 1.000 15.662 -1.644 24.082 -99.200 -91.000 TYR 37 0.840 18.663 -9.455 22.395 -99.200 -91.000 PHE 48 1.000 17.387 -12.347 2.738 -99.200 -91.000 TYR 51 0.840 20.073 -4.096 0.308 -99.200 -91.000 TYR 58 0.840 8.261 -7.625 -7.078 -99.200 -91.000 PHE 65 1.000 13.232 13.495 -15.207 -99.200 -91.000 TYR 73 0.840 15.091 4.408 -9.266 -99.200 -91.000 TRP 74 1.040 9.009 -1.945 -5.937 -99.200 -91.000 TRP6 74 1.020 8.216 -2.552 -8.068 -99.200 -91.000 TYR 77 0.840 12.291 5.763 -2.639 -99.200 -91.000 TRP 80 1.040 16.019 3.163 2.481 -99.200 -91.000 TRP6 80 1.020 16.245 4.659 0.682 -99.200 -91.000 PHE 82 1.000 6.660 -1.601 5.678 -99.200 -91.000 TYR 125 0.840 9.462 16.949 -18.185 -99.200 -91.000 TYR 127 0.840 5.641 18.107 -9.269 -99.200 -91.000 PHE 129 1.000 15.697 18.247 -7.843 -99.200 -91.000 TRP 131 1.040 6.353 15.792 -4.301 -99.200 -91.000 TRP6 131 1.020 4.591 16.264 -2.816 -99.200 -91.000 TRP 132 1.040 16.087 16.223 -1.379 -99.200 -91.000 TRP6 132 1.020 16.995 18.313 -0.813 -99.200 -91.000 TYR 141 0.840 9.178 18.289 14.540 -99.200 -91.000 TYR 144 0.840 15.464 21.831 16.306 -99.200 -91.000 PHE 147 1.000 18.951 18.907 17.015 -99.200 -91.000 PHE 148 1.000 12.161 15.851 24.514 -99.200 -91.000 PHE 150 1.000 22.862 13.963 25.007 -99.200 -91.000 PHE 165 1.000 20.032 9.041 22.482 -99.200 -91.000 TRP 176 1.040 19.032 7.590 9.888 -99.200 -91.000 TRP6 176 1.020 16.883 7.600 10.837 -99.200 -91.000 TYR 179 0.840 20.121 6.396 4.468 -99.200 -91.000 TRP 183 1.040 16.174 10.444 -2.946 -99.200 -91.000 TRP6 183 1.020 15.221 12.310 -4.021 -99.200 -91.000 PHE 202 1.000 20.366 6.623 -1.437 -99.200 -91.000 PHE 213 1.000 19.239 0.946 16.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2brdA1 ARG 7 HA -0.42 0.02 0.24 -0.75 4.34 3.43 2brdA1 ARG 7 HB2 -0.24 0.03 0.08 -0.04 1.90 1.72 2brdA1 ARG 7 HB3 -0.25 -0.03 0.11 -0.04 1.80 1.58 2brdA1 ARG 7 HG2 -0.80 -0.04 -0.31 -0.04 1.67 0.47 2brdA1 ARG 7 HG3 -0.48 0.03 -0.01 -0.04 1.67 1.16 2brdA1 ARG 7 HD2 -0.16 0.02 0.01 -0.04 3.22 3.05 2brdA1 ARG 7 HD3 -0.22 -0.03 -0.01 -0.04 3.22 2.92 2brdA1 PRO 8 HA -0.64 0.09 0.45 -0.51 4.44 3.84 2brdA1 PRO 8 HB2 0.09 -0.09 0.11 -0.04 2.28 2.35 2brdA1 PRO 8 HB3 -0.16 0.03 0.12 -0.04 2.02 1.97 2brdA1 PRO 8 HG2 -0.04 -0.02 0.13 -0.04 2.03 2.06 2brdA1 PRO 8 HG3 -0.16 0.08 0.11 -0.04 2.03 2.02 2brdA1 PRO 8 HD2 -0.12 0.10 0.20 -0.04 3.68 3.82 2brdA1 PRO 8 HD3 -0.22 0.17 0.20 -0.04 3.65 3.77 2brdA1 GLU 9 H -0.04 0.21 -0.13 -0.55 8.60 8.08 2brdA1 GLU 9 HA 0.56 -0.07 0.33 -0.75 4.29 4.36 2brdA1 GLU 9 HB2 -0.01 0.13 -0.02 -0.04 2.09 2.15 2brdA1 GLU 9 HB3 0.11 0.05 -0.07 -0.04 1.99 2.04 2brdA1 GLU 9 HG2 0.16 -0.06 0.03 -0.04 2.34 2.44 2brdA1 GLU 9 HG3 0.10 -0.06 0.01 -0.04 2.34 2.34 2brdA1 TRP 10 H -0.08 0.33 -0.36 -0.55 7.97 7.31 2brdA1 TRP 10 HA -0.01 0.04 0.40 -0.75 4.62 4.30 2brdA1 TRP 10 HB2 -0.04 -0.01 0.09 -0.04 3.23 3.23 2brdA1 TRP 10 HB3 -0.04 0.09 0.13 -0.04 3.23 3.37 2brdA1 TRP 10 HD1 -0.16 -0.06 -0.06 -0.04 7.22 6.90 2brdA1 TRP 10 HE1 -0.11 -0.05 0.00 -0.04 10.20 10.00 2brdA1 TRP 10 HE3 -0.04 0.03 0.05 -0.04 7.59 7.59 2brdA1 TRP 10 HZ2 -0.05 -0.04 -0.01 -0.04 7.44 7.29 2brdA1 TRP 10 HZ3 -0.03 -0.00 0.02 -0.04 7.13 7.08 2brdA1 TRP 10 HH2 -0.03 -0.02 0.00 -0.04 7.19 7.09 2brdA1 ILE 11 H 0.03 0.61 0.02 -0.55 8.25 8.36 2brdA1 ILE 11 HA 0.08 0.09 0.56 -0.75 4.18 4.16 2brdA1 ILE 11 HB 0.02 0.04 0.13 -0.04 1.89 2.04 2brdA1 ILE 11 HG12 -0.23 0.01 -0.01 -0.04 1.49 1.22 2brdA1 ILE 11 HG13 -0.17 -0.02 -0.17 -0.04 1.21 0.81 2brdA1 ILE 11 HG23 -1.09 0.08 0.05 -0.04 0.93 -0.07 2brdA1 ILE 11 HD13 -0.02 0.00 0.06 -0.04 0.88 0.88 2brdA1 TRP 12 H -0.39 0.18 -0.09 -0.55 7.97 7.12 2brdA1 TRP 12 HA 0.12 0.05 0.35 -0.75 4.62 4.39 2brdA1 TRP 12 HB2 0.11 0.09 -0.00 -0.04 3.23 3.38 2brdA1 TRP 12 HB3 0.12 0.02 -0.07 -0.04 3.23 3.26 2brdA1 TRP 12 HD1 0.02 -0.00 0.06 -0.04 7.22 7.25 2brdA1 TRP 12 HE1 -0.02 -0.14 -0.05 -0.04 10.20 9.94 2brdA1 TRP 12 HE3 0.07 0.04 -0.04 -0.04 7.59 7.63 2brdA1 TRP 12 HZ2 -0.00 -0.05 -0.04 -0.04 7.44 7.31 2brdA1 TRP 12 HZ3 0.04 0.05 -0.04 -0.04 7.13 7.15 2brdA1 TRP 12 HH2 0.02 0.03 -0.03 -0.04 7.19 7.17 2brdA1 LEU 13 H 0.32 0.66 -0.03 -0.55 8.37 8.77 2brdA1 LEU 13 HA 0.35 0.02 0.49 -0.75 4.35 4.46 2brdA1 LEU 13 HB2 0.19 0.18 0.01 -0.04 1.64 1.98 2brdA1 LEU 13 HB3 0.12 0.04 -0.05 -0.04 1.64 1.71 2brdA1 LEU 13 HG -0.09 0.02 -0.07 -0.04 1.64 1.46 2brdA1 LEU 13 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.86 2brdA1 LEU 13 HD23 0.04 0.02 -0.17 -0.04 0.89 0.73 2brdA1 ALA 14 H 0.17 0.54 -0.22 -0.55 8.40 8.35 2brdA1 ALA 14 HA 0.11 0.02 0.48 -0.75 4.34 4.21 2brdA1 ALA 14 HB3 0.05 0.02 0.17 -0.04 1.41 1.60 2brdA1 LEU 15 H 0.15 0.63 -0.09 -0.55 8.37 8.51 2brdA1 LEU 15 HA 0.10 -0.02 0.38 -0.75 4.35 4.06 2brdA1 LEU 15 HB2 0.14 0.24 0.20 -0.04 1.64 2.18 2brdA1 LEU 15 HB3 0.22 0.15 0.14 -0.04 1.64 2.11 2brdA1 LEU 15 HG 0.10 -0.05 0.04 -0.04 1.64 1.70 2brdA1 LEU 15 HD13 0.10 -0.02 -0.00 -0.04 0.93 0.96 2brdA1 LEU 15 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.96 2brdA1 GLY 16 H 0.25 0.47 -0.28 -0.55 8.43 8.32 2brdA1 GLY 16 HA2 -0.01 -0.03 0.44 -0.51 4.01 3.90 2brdA1 GLY 16 HA3 0.15 0.08 0.30 -0.51 4.01 4.03 2brdA1 THR 17 H 0.23 0.60 -0.09 -0.55 8.28 8.47 2brdA1 THR 17 HA 0.17 0.00 0.39 -0.75 4.39 4.20 2brdA1 THR 17 HB 0.14 0.08 0.18 -0.04 4.32 4.67 2brdA1 THR 17 HG23 0.08 -0.01 -0.07 -0.04 1.22 1.18 2brdA1 ALA 18 H 0.12 0.66 -0.09 -0.55 8.40 8.55 2brdA1 ALA 18 HA 0.12 0.00 0.41 -0.75 4.34 4.12 2brdA1 ALA 18 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 2brdA1 LEU 19 H 0.06 0.67 -0.04 -0.55 8.37 8.51 2brdA1 LEU 19 HA 0.03 -0.01 0.41 -0.75 4.35 4.04 2brdA1 LEU 19 HB2 0.05 0.44 0.26 -0.04 1.64 2.35 2brdA1 LEU 19 HB3 0.01 -0.04 0.14 -0.04 1.64 1.71 2brdA1 LEU 19 HG 0.04 -0.03 -0.02 -0.04 1.64 1.59 2brdA1 LEU 19 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.87 2brdA1 LEU 19 HD23 0.04 -0.01 0.01 -0.04 0.89 0.90 2brdA1 MET 20 H -0.01 0.73 0.00 -0.55 8.47 8.65 2brdA1 MET 20 HA 0.04 -0.02 0.43 -0.75 4.52 4.21 2brdA1 MET 20 HB2 -0.04 0.18 0.10 -0.04 2.15 2.36 2brdA1 MET 20 HB3 0.05 -0.01 -0.05 -0.04 2.03 1.98 2brdA1 MET 20 HG2 -0.05 -0.06 0.02 -0.04 2.63 2.49 2brdA1 MET 20 HG3 -0.24 0.05 0.09 -0.04 2.56 2.42 2brdA1 MET 20 HE3 0.02 -0.02 -0.13 -0.04 2.10 1.93 2brdA1 GLY 21 H 0.19 0.66 -0.10 -0.55 8.43 8.63 2brdA1 GLY 21 HA2 -0.25 -0.03 0.36 -0.51 4.01 3.58 2brdA1 GLY 21 HA3 -0.16 0.10 0.34 -0.51 4.01 3.79 2brdA1 LEU 22 H 0.03 0.68 -0.18 -0.55 8.37 8.35 2brdA1 LEU 22 HA 0.02 -0.09 0.43 -0.75 4.35 3.96 2brdA1 LEU 22 HB2 0.02 0.07 0.15 -0.04 1.64 1.85 2brdA1 LEU 22 HB3 0.03 0.23 0.22 -0.04 1.64 2.07 2brdA1 LEU 22 HG 0.04 -0.09 0.06 -0.04 1.64 1.61 2brdA1 LEU 22 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 2brdA1 LEU 22 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.71 2brdA1 GLY 23 H 0.06 0.53 -0.09 -0.55 8.43 8.38 2brdA1 GLY 23 HA2 0.15 -0.02 0.38 -0.51 4.01 4.01 2brdA1 GLY 23 HA3 0.12 0.02 0.33 -0.51 4.01 3.97 2brdA1 THR 24 H 0.07 0.60 -0.15 -0.55 8.28 8.25 2brdA1 THR 24 HA 0.12 0.05 0.38 -0.75 4.39 4.18 2brdA1 THR 24 HB -0.06 0.07 0.15 -0.04 4.32 4.44 2brdA1 THR 24 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 2brdA1 LEU 25 H 0.01 0.68 0.06 -0.55 8.37 8.58 2brdA1 LEU 25 HA 0.00 -0.01 0.44 -0.75 4.35 4.03 2brdA1 LEU 25 HB2 0.03 0.05 0.20 -0.04 1.64 1.88 2brdA1 LEU 25 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.60 2brdA1 LEU 25 HG -0.11 0.31 0.10 -0.04 1.64 1.90 2brdA1 LEU 25 HD13 -0.07 -0.03 -0.08 -0.04 0.93 0.70 2brdA1 LEU 25 HD23 -0.09 -0.02 0.01 -0.04 0.89 0.74 2brdA1 TYR 26 H 0.18 0.68 0.01 -0.55 8.29 8.60 2brdA1 TYR 26 HA -0.02 -0.07 0.35 -0.75 4.56 4.07 2brdA1 TYR 26 HB2 0.02 -0.03 0.11 -0.04 3.06 3.11 2brdA1 TYR 26 HB3 0.07 0.15 0.15 -0.04 2.98 3.30 2brdA1 TYR 26 HD2 0.02 0.03 -0.07 -0.04 7.15 7.09 2brdA1 TYR 26 HE2 -0.06 0.01 -0.05 -0.04 6.85 6.72 2brdA1 PHE 27 H 0.33 0.63 -0.22 -0.55 8.34 8.53 2brdA1 PHE 27 HA -0.04 -0.04 0.40 -0.75 4.62 4.18 2brdA1 PHE 27 HB2 0.14 0.26 0.19 -0.04 3.15 3.70 2brdA1 PHE 27 HB3 0.08 -0.00 0.03 -0.04 3.06 3.12 2brdA1 PHE 27 HD2 0.15 -0.03 -0.05 -0.04 7.28 7.31 2brdA1 PHE 27 HE2 0.38 0.01 -0.16 -0.04 7.38 7.56 2brdA1 PHE 27 HZ 0.20 0.04 -0.11 -0.04 7.32 7.41 2brdA1 LEU 28 H 0.08 0.51 -0.19 -0.55 8.37 8.23 2brdA1 LEU 28 HA 0.03 -0.03 0.44 -0.75 4.35 4.04 2brdA1 LEU 28 HB2 0.03 0.04 0.15 -0.04 1.64 1.82 2brdA1 LEU 28 HB3 -0.01 0.08 0.20 -0.04 1.64 1.86 2brdA1 LEU 28 HG 0.01 -0.03 0.05 -0.04 1.64 1.63 2brdA1 LEU 28 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.86 2brdA1 LEU 28 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.63 2brdA1 VAL 29 H -0.12 0.53 -0.05 -0.55 8.24 8.04 2brdA1 VAL 29 HA -0.14 -0.03 0.40 -0.75 4.13 3.61 2brdA1 VAL 29 HB -0.27 0.14 0.21 -0.04 2.12 2.16 2brdA1 VAL 29 HG13 -0.16 -0.02 -0.09 -0.04 0.97 0.66 2brdA1 VAL 29 HG23 -0.07 0.01 0.00 -0.04 0.95 0.85 2brdA1 LYS 30 H -0.53 0.63 0.10 -0.55 8.42 8.07 2brdA1 LYS 30 HA -0.38 -0.06 0.31 -0.75 4.32 3.44 2brdA1 LYS 30 HB2 -1.06 -0.01 0.07 -0.04 1.87 0.83 2brdA1 LYS 30 HB3 -0.83 0.00 0.03 -0.04 1.79 0.95 2brdA1 LYS 30 HG2 -0.33 -0.02 -0.06 -0.04 1.46 1.01 2brdA1 LYS 30 HG3 -0.32 0.09 -0.11 -0.04 1.46 1.07 2brdA1 LYS 30 HD2 -0.29 -0.04 0.02 -0.04 1.69 1.34 2brdA1 LYS 30 HD3 -0.31 -0.06 -0.01 -0.04 1.68 1.25 2brdA1 LYS 30 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 2brdA1 LYS 30 HE3 -0.09 0.06 -0.01 -0.04 2.99 2.91 2brdA1 GLY 31 H -0.55 0.45 -0.21 -0.55 8.43 7.58 2brdA1 GLY 31 HA2 -1.64 -0.03 0.28 -0.51 4.01 2.12 2brdA1 GLY 31 HA3 -0.50 0.07 0.28 -0.51 4.01 3.35 2brdA1 MET 32 H -0.24 0.40 -0.02 -0.55 8.47 8.06 2brdA1 MET 32 HA -0.10 -0.10 0.32 -0.75 4.52 3.88 2brdA1 MET 32 HB2 -0.12 0.38 0.24 -0.04 2.15 2.60 2brdA1 MET 32 HB3 -0.13 -0.18 0.18 -0.04 2.03 1.85 2brdA1 MET 32 HG2 -0.05 -0.01 -0.01 -0.04 2.63 2.52 2brdA1 MET 32 HG3 -0.04 -0.06 0.06 -0.04 2.56 2.48 2brdA1 MET 32 HE3 -0.02 -0.03 0.00 -0.04 2.10 2.01 2brdA1 GLY 33 H -0.14 0.09 -0.03 -0.55 8.43 7.80 2brdA1 GLY 33 HA2 -0.06 -0.10 0.30 -0.51 4.01 3.64 2brdA1 GLY 33 HA3 -0.08 0.07 0.36 -0.51 4.01 3.85 2brdA1 VAL 34 H 0.02 0.14 0.16 -0.55 8.24 8.02 2brdA1 VAL 34 HA 0.04 0.01 0.69 -0.75 4.13 4.11 2brdA1 VAL 34 HB 0.04 -0.05 0.09 -0.04 2.12 2.16 2brdA1 VAL 34 HG13 0.01 -0.02 0.03 -0.04 0.97 0.96 2brdA1 VAL 34 HG23 0.05 0.01 0.18 -0.04 0.95 1.14 2brdA1 SER 35 H 0.06 0.32 0.22 -0.55 8.46 8.52 2brdA1 SER 35 HA 0.10 -0.15 0.49 -0.75 4.49 4.18 2brdA1 SER 35 HB2 0.23 -0.29 -0.17 -0.04 3.95 3.68 2brdA1 SER 35 HB3 0.35 0.25 -0.27 -0.04 3.93 4.22 2brdA1 ASP 36 H 0.06 0.01 0.08 -0.55 8.40 8.00 2brdA1 ASP 36 HA 0.04 0.22 0.82 -0.75 4.63 4.95 2brdA1 ASP 36 HB2 0.03 -0.05 0.08 -0.04 2.71 2.73 2brdA1 ASP 36 HB3 0.03 -0.01 0.03 -0.04 2.70 2.70 2brdA1 PRO 37 HA 0.01 0.25 0.63 -0.51 4.44 4.82 2brdA1 PRO 37 HB2 0.01 -0.07 0.26 -0.04 2.28 2.44 2brdA1 PRO 37 HB3 0.01 0.11 0.11 -0.04 2.02 2.21 2brdA1 PRO 37 HG2 0.03 -0.00 0.16 -0.04 2.03 2.17 2brdA1 PRO 37 HG3 0.02 0.13 0.12 -0.04 2.03 2.25 2brdA1 PRO 37 HD2 0.05 -0.06 0.17 -0.04 3.68 3.79 2brdA1 PRO 37 HD3 0.03 0.22 0.21 -0.04 3.65 4.08 2brdA1 ASP 38 H 0.01 0.17 0.16 -0.55 8.40 8.19 2brdA1 ASP 38 HA -0.10 0.10 0.35 -0.75 4.63 4.23 2brdA1 ASP 38 HB2 0.07 -0.08 0.20 -0.04 2.71 2.86 2brdA1 ASP 38 HB3 0.17 0.13 0.04 -0.04 2.70 3.01 2brdA1 ALA 39 H 0.07 0.06 -0.05 -0.55 8.40 7.94 2brdA1 ALA 39 HA 0.01 0.12 0.38 -0.75 4.34 4.09 2brdA1 ALA 39 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 2brdA1 LYS 40 H 0.10 -0.04 -0.40 -0.55 8.42 7.52 2brdA1 LYS 40 HA 0.32 0.13 0.27 -0.75 4.32 4.28 2brdA1 LYS 40 HB2 0.12 -0.17 -0.51 -0.04 1.87 1.27 2brdA1 LYS 40 HB3 0.07 0.25 -0.24 -0.04 1.79 1.84 2brdA1 LYS 40 HG2 0.09 -0.08 -0.14 -0.04 1.46 1.29 2brdA1 LYS 40 HG3 0.14 0.01 -0.03 -0.04 1.46 1.54 2brdA1 LYS 40 HD2 0.07 0.27 -0.05 -0.04 1.69 1.94 2brdA1 LYS 40 HD3 0.05 0.07 0.02 -0.04 1.68 1.78 2brdA1 LYS 40 HE2 0.05 -0.07 -0.01 -0.04 2.99 2.92 2brdA1 LYS 40 HE3 0.05 -0.00 -0.00 -0.04 2.99 3.00 2brdA1 LYS 41 H 0.01 0.59 -0.22 -0.55 8.42 8.24 2brdA1 LYS 41 HA -0.01 -0.03 0.39 -0.75 4.32 3.91 2brdA1 LYS 41 HB2 -0.10 -0.06 -0.02 -0.04 1.87 1.65 2brdA1 LYS 41 HB3 -0.25 0.20 0.16 -0.04 1.79 1.86 2brdA1 LYS 41 HG2 -0.25 -0.00 -0.27 -0.04 1.46 0.90 2brdA1 LYS 41 HG3 -0.13 -0.06 -0.03 -0.04 1.46 1.20 2brdA1 LYS 41 HD2 -0.26 -0.01 -0.07 -0.04 1.69 1.32 2brdA1 LYS 41 HD3 -0.24 -0.08 -0.04 -0.04 1.68 1.27 2brdA1 LYS 41 HE2 -1.06 0.06 0.02 -0.04 2.99 1.96 2brdA1 LYS 41 HE3 -1.31 0.01 -0.13 -0.04 2.99 1.52 2brdA1 PHE 42 H -0.05 0.68 -0.02 -0.55 8.34 8.40 2brdA1 PHE 42 HA 0.03 -0.03 0.35 -0.75 4.62 4.21 2brdA1 PHE 42 HB2 -0.18 0.13 0.14 -0.04 3.15 3.20 2brdA1 PHE 42 HB3 -0.11 0.01 -0.04 -0.04 3.06 2.89 2brdA1 PHE 42 HD2 -0.03 -0.05 -0.13 -0.04 7.28 7.03 2brdA1 PHE 42 HE2 0.01 0.06 -0.05 -0.04 7.38 7.36 2brdA1 PHE 42 HZ 0.01 0.07 -0.09 -0.04 7.32 7.27 2brdA1 TYR 43 H 0.12 0.65 -0.11 -0.55 8.29 8.41 2brdA1 TYR 43 HA 0.34 0.04 0.29 -0.75 4.56 4.47 2brdA1 TYR 43 HB2 0.14 0.00 0.09 -0.04 3.06 3.26 2brdA1 TYR 43 HB3 0.20 -0.06 -0.13 -0.04 2.98 2.95 2brdA1 TYR 43 HD2 0.39 -0.12 -0.20 -0.04 7.15 7.18 2brdA1 TYR 43 HE2 0.02 -0.02 -0.10 -0.04 6.85 6.71 2brdA1 ALA 44 H 0.22 0.76 -0.08 -0.55 8.40 8.75 2brdA1 ALA 44 HA 0.13 -0.03 0.38 -0.75 4.34 4.07 2brdA1 ALA 44 HB3 0.09 0.01 0.11 -0.04 1.41 1.57 2brdA1 ILE 45 H 0.10 0.73 -0.05 -0.55 8.25 8.47 2brdA1 ILE 45 HA 0.08 -0.07 0.41 -0.75 4.18 3.85 2brdA1 ILE 45 HB 0.11 0.16 0.15 -0.04 1.89 2.26 2brdA1 ILE 45 HG12 0.05 -0.11 0.04 -0.04 1.49 1.43 2brdA1 ILE 45 HG13 0.03 0.10 0.12 -0.04 1.21 1.41 2brdA1 ILE 45 HG23 0.14 -0.05 -0.08 -0.04 0.93 0.90 2brdA1 ILE 45 HD13 -0.04 -0.03 -0.10 -0.04 0.88 0.67 2brdA1 THR 46 H 0.13 0.73 -0.17 -0.55 8.28 8.42 2brdA1 THR 46 HA 0.12 -0.03 0.55 -0.75 4.39 4.28 2brdA1 THR 46 HB 0.15 0.01 0.07 -0.04 4.32 4.51 2brdA1 THR 46 HG23 -0.26 0.05 -0.07 -0.04 1.22 0.89 2brdA1 THR 47 H 0.05 0.38 -0.36 -0.55 8.28 7.80 2brdA1 THR 47 HA -0.07 0.11 0.76 -0.75 4.39 4.44 2brdA1 THR 47 HB 0.12 0.04 0.10 -0.04 4.32 4.53 2brdA1 THR 47 HG23 0.11 -0.03 -0.10 -0.04 1.22 1.15 2brdA1 LEU 48 H 0.06 0.64 0.08 -0.55 8.37 8.61 2brdA1 LEU 48 HA 0.06 -0.05 0.41 -0.75 4.35 4.01 2brdA1 LEU 48 HB2 0.06 0.31 0.19 -0.04 1.64 2.16 2brdA1 LEU 48 HB3 0.06 0.03 0.08 -0.04 1.64 1.77 2brdA1 LEU 48 HG 0.04 -0.07 0.06 -0.04 1.64 1.62 2brdA1 LEU 48 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 2brdA1 LEU 48 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 2brdA1 VAL 49 H 0.07 0.35 -0.25 -0.55 8.24 7.86 2brdA1 VAL 49 HA 0.10 -0.05 0.31 -0.75 4.13 3.74 2brdA1 VAL 49 HB 0.07 0.15 0.03 -0.04 2.12 2.34 2brdA1 VAL 49 HG13 0.08 -0.04 -0.03 -0.04 0.97 0.94 2brdA1 VAL 49 HG23 0.08 0.03 0.07 -0.04 0.95 1.09 2brdA1 PRO 50 HA 0.10 -0.08 0.27 -0.51 4.44 4.23 2brdA1 PRO 50 HB2 0.09 0.00 -0.07 -0.04 2.28 2.26 2brdA1 PRO 50 HB3 0.09 -0.05 -0.02 -0.04 2.02 2.00 2brdA1 PRO 50 HG2 0.02 0.14 0.12 -0.04 2.03 2.28 2brdA1 PRO 50 HG3 -0.01 0.09 0.04 -0.04 2.03 2.11 2brdA1 PRO 50 HD2 0.03 -0.05 -0.57 -0.04 3.68 3.06 2brdA1 PRO 50 HD3 0.05 0.09 0.01 -0.04 3.65 3.76 2brdA1 ALA 51 H 0.08 0.67 -0.26 -0.55 8.40 8.34 2brdA1 ALA 51 HA 0.12 -0.06 0.37 -0.75 4.34 4.02 2brdA1 ALA 51 HB3 0.07 0.05 0.13 -0.04 1.41 1.62 2brdA1 ILE 52 H 0.09 0.74 0.04 -0.55 8.25 8.57 2brdA1 ILE 52 HA 0.07 -0.09 0.37 -0.75 4.18 3.78 2brdA1 ILE 52 HB 0.11 0.14 0.19 -0.04 1.89 2.28 2brdA1 ILE 52 HG12 -0.04 -0.09 0.03 -0.04 1.49 1.35 2brdA1 ILE 52 HG13 0.04 0.14 0.13 -0.04 1.21 1.49 2brdA1 ILE 52 HG23 0.08 -0.04 -0.06 -0.04 0.93 0.87 2brdA1 ILE 52 HD13 0.06 -0.03 -0.17 -0.04 0.88 0.69 2brdA1 ALA 53 H 0.14 0.70 -0.07 -0.55 8.40 8.62 2brdA1 ALA 53 HA 0.21 -0.08 0.34 -0.75 4.34 4.06 2brdA1 ALA 53 HB3 0.15 0.01 0.01 -0.04 1.41 1.54 2brdA1 PHE 54 H 0.26 0.80 -0.17 -0.55 8.34 8.67 2brdA1 PHE 54 HA 0.07 -0.04 0.42 -0.75 4.62 4.31 2brdA1 PHE 54 HB2 0.04 -0.08 -0.07 -0.04 3.15 3.00 2brdA1 PHE 54 HB3 0.05 0.26 0.21 -0.04 3.06 3.54 2brdA1 PHE 54 HD2 0.04 0.12 0.08 -0.04 7.28 7.47 2brdA1 PHE 54 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.31 2brdA1 PHE 54 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.25 2brdA1 THR 55 H 0.21 0.66 0.07 -0.55 8.28 8.67 2brdA1 THR 55 HA -0.36 -0.03 0.35 -0.75 4.39 3.61 2brdA1 THR 55 HB 0.01 -0.00 0.09 -0.04 4.32 4.37 2brdA1 THR 55 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 2brdA1 MET 56 H 0.04 0.75 -0.02 -0.55 8.47 8.69 2brdA1 MET 56 HA 0.00 -0.05 0.36 -0.75 4.52 4.08 2brdA1 MET 56 HB2 0.08 0.15 0.06 -0.04 2.15 2.39 2brdA1 MET 56 HB3 0.07 0.04 0.00 -0.04 2.03 2.10 2brdA1 MET 56 HG2 0.01 0.07 0.05 -0.04 2.63 2.73 2brdA1 MET 56 HG3 -0.03 -0.13 0.02 -0.04 2.56 2.39 2brdA1 MET 56 HE3 0.26 -0.01 0.01 -0.04 2.10 2.33 2brdA1 TYR 57 H 0.18 0.68 -0.21 -0.55 8.29 8.39 2brdA1 TYR 57 HA -0.03 -0.08 0.44 -0.75 4.56 4.14 2brdA1 TYR 57 HB2 -0.01 0.24 0.24 -0.04 3.06 3.48 2brdA1 TYR 57 HB3 -0.00 -0.08 -0.01 -0.04 2.98 2.85 2brdA1 TYR 57 HD2 0.08 0.22 0.07 -0.04 7.15 7.48 2brdA1 TYR 57 HE2 0.15 -0.02 -0.00 -0.04 6.85 6.94 2brdA1 LEU 58 H -0.24 0.70 -0.05 -0.55 8.37 8.23 2brdA1 LEU 58 HA -0.09 -0.01 0.55 -0.75 4.35 4.04 2brdA1 LEU 58 HB2 -0.54 0.00 0.11 -0.04 1.64 1.17 2brdA1 LEU 58 HB3 -0.37 0.20 0.21 -0.04 1.64 1.63 2brdA1 LEU 58 HG -0.12 -0.02 -0.09 -0.04 1.64 1.38 2brdA1 LEU 58 HD13 -0.04 -0.03 0.06 -0.04 0.93 0.88 2brdA1 LEU 58 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.75 2brdA1 SER 59 H -0.11 0.59 -0.09 -0.55 8.46 8.30 2brdA1 SER 59 HA -0.06 -0.01 0.41 -0.75 4.49 4.08 2brdA1 SER 59 HB2 -0.01 0.15 0.06 -0.04 3.95 4.10 2brdA1 SER 59 HB3 0.08 -0.10 0.06 -0.04 3.93 3.93 2brdA1 MET 60 H -0.11 0.46 -0.20 -0.55 8.47 8.07 2brdA1 MET 60 HA -0.21 -0.00 0.44 -0.75 4.52 3.99 2brdA1 MET 60 HB2 -0.25 0.16 0.09 -0.04 2.15 2.11 2brdA1 MET 60 HB3 -0.23 0.10 0.11 -0.04 2.03 1.96 2brdA1 MET 60 HG2 -0.19 -0.06 -0.06 -0.04 2.63 2.28 2brdA1 MET 60 HG3 -0.23 -0.11 0.08 -0.04 2.56 2.25 2brdA1 MET 60 HE3 -0.80 -0.00 -0.07 -0.04 2.10 1.19 2brdA1 LEU 61 H -0.05 0.55 -0.09 -0.55 8.37 8.23 2brdA1 LEU 61 HA 0.04 -0.04 0.40 -0.75 4.35 3.99 2brdA1 LEU 61 HB2 0.06 -0.01 -0.01 -0.04 1.64 1.64 2brdA1 LEU 61 HB3 0.00 0.07 0.21 -0.04 1.64 1.88 2brdA1 LEU 61 HG 0.02 0.04 -0.21 -0.04 1.64 1.45 2brdA1 LEU 61 HD13 0.10 -0.04 0.04 -0.04 0.93 1.00 2brdA1 LEU 61 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.84 2brdA1 LEU 62 H -0.03 0.51 -0.15 -0.55 8.37 8.15 2brdA1 LEU 62 HA 0.00 0.05 0.54 -0.75 4.35 4.19 2brdA1 LEU 62 HB2 -0.03 0.20 0.16 -0.04 1.64 1.93 2brdA1 LEU 62 HB3 -0.00 -0.06 -0.04 -0.04 1.64 1.49 2brdA1 LEU 62 HG -0.01 -0.03 0.01 -0.04 1.64 1.57 2brdA1 LEU 62 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 2brdA1 LEU 62 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2brdA1 GLY 63 H -0.05 0.21 -0.41 -0.55 8.43 7.64 2brdA1 GLY 63 HA2 -0.19 0.08 0.38 -0.51 4.01 3.76 2brdA1 GLY 63 HA3 -0.14 -0.02 0.30 -0.51 4.01 3.64 2brdA1 TYR 64 H 0.20 0.11 0.07 -0.55 8.29 8.12 2brdA1 TYR 64 HA -0.05 0.16 0.40 -0.75 4.56 4.32 2brdA1 TYR 64 HB2 0.03 -0.04 0.13 -0.04 3.06 3.14 2brdA1 TYR 64 HB3 -0.02 0.01 0.05 -0.04 2.98 2.98 2brdA1 TYR 64 HD2 0.02 0.01 0.05 -0.04 7.15 7.19 2brdA1 TYR 64 HE2 0.27 -0.00 -0.04 -0.04 6.85 7.05 2brdA1 GLY 65 H 0.13 0.12 0.12 -0.55 8.43 8.25 2brdA1 GLY 65 HA2 0.04 -0.01 0.34 -0.51 4.01 3.87 2brdA1 GLY 65 HA3 0.11 0.08 0.65 -0.51 4.01 4.33 2brdA1 LEU 66 H 0.02 0.33 0.26 -0.55 8.37 8.43 2brdA1 LEU 66 HA -0.01 0.12 0.51 -0.75 4.35 4.22 2brdA1 LEU 66 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 2brdA1 LEU 66 HB3 0.03 0.11 -0.18 -0.04 1.64 1.57 2brdA1 LEU 66 HG 0.05 -0.04 -0.16 -0.04 1.64 1.45 2brdA1 LEU 66 HD13 0.02 0.01 -0.07 -0.04 0.93 0.85 2brdA1 LEU 66 HD23 0.11 -0.00 -0.07 -0.04 0.89 0.88 2brdA1 THR 67 H -0.02 0.18 0.04 -0.55 8.28 7.93 2brdA1 THR 67 HA -0.09 0.13 0.97 -0.75 4.39 4.65 2brdA1 THR 67 HB -0.04 0.00 0.19 -0.04 4.32 4.43 2brdA1 THR 67 HG23 -0.07 -0.01 0.01 -0.04 1.22 1.11 2brdA1 MET 68 H -0.02 0.20 -0.08 -0.55 8.47 8.03 2brdA1 MET 68 HA -0.01 0.16 0.76 -0.75 4.52 4.67 2brdA1 MET 68 HB2 0.02 -0.02 -0.04 -0.04 2.15 2.07 2brdA1 MET 68 HB3 0.01 0.10 -0.02 -0.04 2.03 2.08 2brdA1 MET 68 HG2 0.00 0.07 -0.04 -0.04 2.63 2.62 2brdA1 MET 68 HG3 0.01 -0.14 -0.24 -0.04 2.56 2.14 2brdA1 MET 68 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.03 2brdA1 VAL 69 H 0.00 0.16 0.10 -0.55 8.24 7.94 2brdA1 VAL 69 HA 0.01 0.30 0.82 -0.75 4.13 4.51 2brdA1 VAL 69 HB -0.00 -0.03 -0.14 -0.04 2.12 1.90 2brdA1 VAL 69 HG13 -0.03 0.09 -0.32 -0.04 0.97 0.67 2brdA1 VAL 69 HG23 -0.01 0.00 0.07 -0.04 0.95 0.97 2brdA1 PRO 70 HA 0.06 0.05 0.54 -0.51 4.44 4.57 2brdA1 PRO 70 HB2 0.11 0.24 -0.01 -0.04 2.28 2.58 2brdA1 PRO 70 HB3 0.10 -0.05 0.09 -0.04 2.02 2.12 2brdA1 PRO 70 HG2 0.23 0.13 0.10 -0.04 2.03 2.45 2brdA1 PRO 70 HG3 0.25 -0.02 0.09 -0.04 2.03 2.31 2brdA1 PRO 70 HD2 0.12 0.11 0.12 -0.04 3.68 3.99 2brdA1 PRO 70 HD3 0.07 0.20 0.17 -0.04 3.65 4.05 2brdA1 PHE 71 H 0.12 0.11 -0.11 -0.55 8.34 7.91 2brdA1 PHE 71 HA -0.05 -0.01 0.44 -0.75 4.62 4.25 2brdA1 PHE 71 HB2 -0.13 0.29 0.16 -0.04 3.15 3.43 2brdA1 PHE 71 HB3 -0.08 0.04 0.05 -0.04 3.06 3.03 2brdA1 PHE 71 HD2 -0.12 0.02 0.09 -0.04 7.28 7.22 2brdA1 PHE 71 HE2 0.11 -0.03 0.05 -0.04 7.38 7.47 2brdA1 PHE 71 HZ 0.11 -0.09 0.05 -0.04 7.32 7.35 2brdA1 GLY 72 H -0.16 0.27 0.14 -0.55 8.43 8.14 2brdA1 GLY 72 HA2 -0.35 0.06 0.32 -0.51 4.01 3.54 2brdA1 GLY 72 HA3 -0.18 0.15 0.77 -0.51 4.01 4.25 2brdA1 GLY 73 H -0.09 0.20 0.15 -0.55 8.43 8.15 2brdA1 GLY 73 HA2 -0.05 0.19 0.76 -0.51 4.01 4.40 2brdA1 GLY 73 HA3 -0.06 0.01 0.36 -0.51 4.01 3.80 2brdA1 GLU 74 H -0.02 0.17 -0.03 -0.55 8.60 8.18 2brdA1 GLU 74 HA -0.04 0.12 0.88 -0.75 4.29 4.49 2brdA1 GLU 74 HB2 0.16 0.11 0.08 -0.04 2.09 2.40 2brdA1 GLU 74 HB3 0.05 -0.06 0.09 -0.04 1.99 2.03 2brdA1 GLU 74 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.28 2brdA1 GLU 74 HG3 -0.02 -0.16 -0.15 -0.04 2.34 1.97 2brdA1 GLN 75 H -0.12 0.05 0.12 -0.55 8.47 7.97 2brdA1 GLN 75 HA -0.15 0.13 0.26 -0.75 4.36 3.85 2brdA1 GLN 75 HB2 -0.24 -0.07 0.08 -0.04 2.15 1.88 2brdA1 GLN 75 HB3 -0.23 -0.03 0.22 -0.04 2.02 1.94 2brdA1 GLN 75 HG2 -0.11 0.05 0.04 -0.04 2.40 2.34 2brdA1 GLN 75 HG3 -0.11 -0.03 0.12 -0.04 2.39 2.32 2brdA1 GLN 75 HE21 -0.07 0.07 0.03 -0.04 6.97 6.96 2brdA1 GLN 75 HE22 -0.09 -0.06 0.05 -0.04 7.69 7.54 2brdA1 ASN 76 H -0.27 0.14 0.27 -0.55 8.53 8.13 2brdA1 ASN 76 HA -0.67 0.15 0.96 -0.75 4.76 4.44 2brdA1 ASN 76 HB2 0.09 -0.06 0.13 -0.04 2.88 3.00 2brdA1 ASN 76 HB3 -0.04 0.23 0.03 -0.04 2.79 2.96 2brdA1 ASN 76 HD21 0.17 -0.09 -0.05 -0.04 7.03 7.02 2brdA1 ASN 76 HD22 0.14 0.02 -0.06 -0.04 7.74 7.79 2brdA1 PRO 77 HA -1.85 0.09 0.47 -0.51 4.44 2.64 2brdA1 PRO 77 HB2 -0.65 0.03 0.01 -0.04 2.28 1.63 2brdA1 PRO 77 HB3 -0.94 0.37 0.10 -0.04 2.02 1.51 2brdA1 PRO 77 HG2 -0.36 -0.07 0.13 -0.04 2.03 1.69 2brdA1 PRO 77 HG3 -0.33 0.24 0.08 -0.04 2.03 1.98 2brdA1 PRO 77 HD2 -0.36 -0.06 0.28 -0.04 3.68 3.50 2brdA1 PRO 77 HD3 -0.34 0.35 0.35 -0.04 3.65 3.97 2brdA1 ILE 78 H -0.43 0.14 -0.13 -0.55 8.25 7.28 2brdA1 ILE 78 HA -0.26 0.07 0.36 -0.75 4.18 3.59 2brdA1 ILE 78 HB -0.28 -0.04 -0.01 -0.04 1.89 1.53 2brdA1 ILE 78 HG12 -0.12 0.06 -0.00 -0.04 1.49 1.39 2brdA1 ILE 78 HG13 -0.24 0.02 0.07 -0.04 1.21 1.01 2brdA1 ILE 78 HG23 0.00 -0.00 -0.13 -0.04 0.93 0.77 2brdA1 ILE 78 HD13 -0.16 -0.00 -0.02 -0.04 0.88 0.66 2brdA1 TYR 79 H -0.32 0.15 -0.25 -0.55 8.29 7.33 2brdA1 TYR 79 HA -0.23 -0.01 0.26 -0.75 4.56 3.83 2brdA1 TYR 79 HB2 0.19 0.09 0.06 -0.04 3.06 3.35 2brdA1 TYR 79 HB3 0.23 0.01 0.01 -0.04 2.98 3.18 2brdA1 TYR 79 HD2 0.04 -0.05 -0.00 -0.04 7.15 7.10 2brdA1 TYR 79 HE2 -0.01 -0.04 -0.00 -0.04 6.85 6.76 2brdA1 TRP 80 H 0.24 0.47 -0.15 -0.55 7.97 7.98 2brdA1 TRP 80 HA 0.17 -0.02 0.29 -0.75 4.62 4.32 2brdA1 TRP 80 HB2 0.02 -0.04 0.07 -0.04 3.23 3.24 2brdA1 TRP 80 HB3 -0.01 0.23 0.17 -0.04 3.23 3.58 2brdA1 TRP 80 HD1 -0.00 -0.04 -0.52 -0.04 7.22 6.62 2brdA1 TRP 80 HE1 0.13 -0.05 -0.07 -0.04 10.20 10.17 2brdA1 TRP 80 HE3 -0.10 0.07 -0.11 -0.04 7.59 7.41 2brdA1 TRP 80 HZ2 -1.30 -0.06 -0.11 -0.04 7.44 5.93 2brdA1 TRP 80 HZ3 -0.18 -0.04 -0.00 -0.04 7.13 6.88 2brdA1 TRP 80 HH2 -0.47 -0.14 0.04 -0.04 7.19 6.58 2brdA1 ALA 81 H -0.23 0.70 -0.20 -0.55 8.40 8.12 2brdA1 ALA 81 HA 0.16 -0.07 0.38 -0.75 4.34 4.05 2brdA1 ALA 81 HB3 -0.22 0.05 0.08 -0.04 1.41 1.27 2brdA1 ARG 82 H -0.36 0.65 -0.02 -0.55 8.46 8.18 2brdA1 ARG 82 HA -0.80 -0.07 0.31 -0.75 4.34 3.03 2brdA1 ARG 82 HB2 -1.41 0.09 0.15 -0.04 1.90 0.69 2brdA1 ARG 82 HB3 -2.04 -0.09 0.01 -0.04 1.80 -0.36 2brdA1 ARG 82 HG2 -0.32 -0.06 -0.02 -0.04 1.67 1.22 2brdA1 ARG 82 HG3 -0.29 0.19 -0.14 -0.04 1.67 1.38 2brdA1 ARG 82 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.11 2brdA1 ARG 82 HD3 0.23 -0.04 -0.08 -0.04 3.22 3.29 2brdA1 TYR 83 H -0.77 0.60 -0.09 -0.55 8.29 7.47 2brdA1 TYR 83 HA -0.37 -0.07 0.32 -0.75 4.56 3.69 2brdA1 TYR 83 HB2 -0.05 0.11 0.05 -0.04 3.06 3.14 2brdA1 TYR 83 HB3 -0.07 -0.06 0.00 -0.04 2.98 2.82 2brdA1 TYR 83 HD2 0.12 -0.02 -0.18 -0.04 7.15 7.03 2brdA1 TYR 83 HE2 0.42 -0.01 -0.13 -0.04 6.85 7.09 2brdA1 ALA 84 H -0.00 0.61 -0.14 -0.55 8.40 8.33 2brdA1 ALA 84 HA 0.07 -0.01 0.40 -0.75 4.34 4.04 2brdA1 ALA 84 HB3 0.19 0.01 0.10 -0.04 1.41 1.67 2brdA1 ASP 85 H -0.12 0.71 -0.00 -0.55 8.40 8.43 2brdA1 ASP 85 HA 0.13 -0.05 0.33 -0.75 4.63 4.28 2brdA1 ASP 85 HB2 -0.07 0.02 0.08 -0.04 2.71 2.70 2brdA1 ASP 85 HB3 -0.37 0.15 0.23 -0.04 2.70 2.66 2brdA1 TRP 86 H -0.39 0.71 0.02 -0.55 7.97 7.76 2brdA1 TRP 86 HA -0.18 -0.08 0.42 -0.75 4.62 4.03 2brdA1 TRP 86 HB2 -0.18 0.07 0.03 -0.04 3.23 3.12 2brdA1 TRP 86 HB3 -0.39 -0.05 0.05 -0.04 3.23 2.79 2brdA1 TRP 86 HD1 -0.15 -0.08 -0.08 -0.04 7.22 6.87 2brdA1 TRP 86 HE1 -0.10 -0.03 -0.03 -0.04 10.20 10.00 2brdA1 TRP 86 HE3 -0.12 0.03 -0.10 -0.04 7.59 7.36 2brdA1 TRP 86 HZ2 -0.47 -0.03 -0.06 -0.04 7.44 6.83 2brdA1 TRP 86 HZ3 0.06 0.02 -0.10 -0.04 7.13 7.07 2brdA1 TRP 86 HH2 -0.56 -0.03 -0.07 -0.04 7.19 6.49 2brdA1 LEU 87 H 0.02 0.63 -0.22 -0.55 8.37 8.25 2brdA1 LEU 87 HA -0.11 -0.07 0.37 -0.75 4.35 3.78 2brdA1 LEU 87 HB2 -0.11 0.02 0.11 -0.04 1.64 1.62 2brdA1 LEU 87 HB3 -0.25 0.12 0.20 -0.04 1.64 1.67 2brdA1 LEU 87 HG -0.82 -0.00 -0.15 -0.04 1.64 0.63 2brdA1 LEU 87 HD13 -0.21 -0.03 0.08 -0.04 0.93 0.73 2brdA1 LEU 87 HD23 -0.26 -0.02 -0.04 -0.04 0.89 0.53 2brdA1 PHE 88 H 0.14 0.44 -0.22 -0.55 8.34 8.14 2brdA1 PHE 88 HA 0.03 0.11 0.82 -0.75 4.62 4.82 2brdA1 PHE 88 HB2 0.04 0.03 0.12 -0.04 3.15 3.31 2brdA1 PHE 88 HB3 0.04 -0.05 0.03 -0.04 3.06 3.04 2brdA1 PHE 88 HD2 0.02 0.11 0.00 -0.04 7.28 7.38 2brdA1 PHE 88 HE2 0.01 -0.04 -0.02 -0.04 7.38 7.29 2brdA1 PHE 88 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.22 2brdA1 THR 89 H 0.20 0.55 0.15 -0.55 8.28 8.63 2brdA1 THR 89 HA 0.12 -0.04 0.32 -0.75 4.39 4.03 2brdA1 THR 89 HB 0.13 -0.01 0.16 -0.04 4.32 4.56 2brdA1 THR 89 HG23 0.05 -0.02 -0.16 -0.04 1.22 1.06 2brdA1 THR 90 H -0.01 0.43 0.05 -0.55 8.28 8.20 2brdA1 THR 90 HA -0.00 -0.07 0.33 -0.75 4.39 3.89 2brdA1 THR 90 HB -0.12 0.13 0.07 -0.04 4.32 4.36 2brdA1 THR 90 HG23 -0.36 -0.03 -0.05 -0.04 1.22 0.74 2brdA1 PRO 91 HA 0.07 -0.06 0.38 -0.51 4.44 4.32 2brdA1 PRO 91 HB2 0.08 0.10 0.14 -0.04 2.28 2.55 2brdA1 PRO 91 HB3 0.04 -0.06 0.10 -0.04 2.02 2.06 2brdA1 PRO 91 HG2 -0.05 0.36 0.18 -0.04 2.03 2.48 2brdA1 PRO 91 HG3 -0.03 -0.08 0.08 -0.04 2.03 1.96 2brdA1 PRO 91 HD2 0.00 0.09 -0.67 -0.04 3.68 3.06 2brdA1 PRO 91 HD3 -0.04 0.01 -0.00 -0.04 3.65 3.57 2brdA1 LEU 92 H 0.10 0.68 -0.05 -0.55 8.37 8.55 2brdA1 LEU 92 HA 0.09 -0.06 0.47 -0.75 4.35 4.09 2brdA1 LEU 92 HB2 0.10 0.18 0.16 -0.04 1.64 2.04 2brdA1 LEU 92 HB3 0.09 0.03 0.03 -0.04 1.64 1.75 2brdA1 LEU 92 HG 0.09 -0.06 0.06 -0.04 1.64 1.68 2brdA1 LEU 92 HD13 0.14 0.01 0.02 -0.04 0.93 1.06 2brdA1 LEU 92 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.91 2brdA1 LEU 93 H 0.06 0.74 -0.01 -0.55 8.37 8.62 2brdA1 LEU 93 HA -0.11 0.01 0.43 -0.75 4.35 3.92 2brdA1 LEU 93 HB2 -0.01 0.08 0.00 -0.04 1.64 1.66 2brdA1 LEU 93 HB3 0.11 0.02 0.06 -0.04 1.64 1.79 2brdA1 LEU 93 HG -1.42 -0.03 -0.01 -0.04 1.64 0.15 2brdA1 LEU 93 HD13 -0.35 0.00 -0.04 -0.04 0.93 0.49 2brdA1 LEU 93 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.81 2brdA1 LEU 94 H 0.14 0.77 0.00 -0.55 8.37 8.73 2brdA1 LEU 94 HA 0.08 -0.03 0.39 -0.75 4.35 4.04 2brdA1 LEU 94 HB2 0.24 0.12 0.02 -0.04 1.64 1.98 2brdA1 LEU 94 HB3 0.13 0.08 0.01 -0.04 1.64 1.82 2brdA1 LEU 94 HG 0.16 -0.01 -0.10 -0.04 1.64 1.65 2brdA1 LEU 94 HD13 0.09 -0.02 -0.03 -0.04 0.93 0.94 2brdA1 LEU 94 HD23 0.25 -0.01 -0.05 -0.04 0.89 1.05 2brdA1 LEU 95 H 0.10 0.63 -0.16 -0.55 8.37 8.39 2brdA1 LEU 95 HA 0.09 -0.06 0.38 -0.75 4.35 4.00 2brdA1 LEU 95 HB2 0.07 -0.05 0.06 -0.04 1.64 1.68 2brdA1 LEU 95 HB3 0.09 0.23 0.24 -0.04 1.64 2.16 2brdA1 LEU 95 HG 0.06 0.03 -0.39 -0.04 1.64 1.29 2brdA1 LEU 95 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 2brdA1 LEU 95 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.90 2brdA1 ASP 96 H 0.16 0.58 -0.12 -0.55 8.40 8.47 2brdA1 ASP 96 HA 0.19 -0.01 0.37 -0.75 4.63 4.42 2brdA1 ASP 96 HB2 0.28 0.06 0.09 -0.04 2.71 3.10 2brdA1 ASP 96 HB3 0.54 0.08 0.15 -0.04 2.70 3.43 2brdA1 LEU 97 H 0.30 0.65 -0.03 -0.55 8.37 8.74 2brdA1 LEU 97 HA 0.31 0.01 0.40 -0.75 4.35 4.31 2brdA1 LEU 97 HB2 0.28 -0.04 0.03 -0.04 1.64 1.87 2brdA1 LEU 97 HB3 0.40 -0.01 0.08 -0.04 1.64 2.08 2brdA1 LEU 97 HG 0.12 0.17 0.22 -0.04 1.64 2.11 2brdA1 LEU 97 HD13 0.12 -0.03 0.02 -0.04 0.93 1.01 2brdA1 LEU 97 HD23 -0.10 -0.03 -0.08 -0.04 0.89 0.64 2brdA1 ALA 98 H 0.16 0.69 -0.08 -0.55 8.40 8.63 2brdA1 ALA 98 HA 0.12 -0.09 0.37 -0.75 4.34 3.98 2brdA1 ALA 98 HB3 0.10 -0.01 0.10 -0.04 1.41 1.56 2brdA1 LEU 99 H 0.12 0.63 -0.15 -0.55 8.37 8.42 2brdA1 LEU 99 HA 0.04 -0.02 0.31 -0.75 4.35 3.92 2brdA1 LEU 99 HB2 0.04 0.39 0.19 -0.04 1.64 2.23 2brdA1 LEU 99 HB3 0.01 0.09 0.07 -0.04 1.64 1.76 2brdA1 LEU 99 HG -0.21 -0.06 -0.06 -0.04 1.64 1.28 2brdA1 LEU 99 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.84 2brdA1 LEU 99 HD23 -0.10 -0.03 -0.10 -0.04 0.89 0.62 2brdA1 LEU 100 H 0.27 0.47 -0.32 -0.55 8.37 8.24 2brdA1 LEU 100 HA 0.44 -0.09 0.43 -0.75 4.35 4.38 2brdA1 LEU 100 HB2 0.31 -0.02 0.10 -0.04 1.64 1.99 2brdA1 LEU 100 HB3 0.20 0.24 0.18 -0.04 1.64 2.21 2brdA1 LEU 100 HG 0.04 0.00 -0.11 -0.04 1.64 1.53 2brdA1 LEU 100 HD13 -0.22 -0.04 0.04 -0.04 0.93 0.68 2brdA1 LEU 100 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 2brdA1 VAL 101 H 0.06 0.37 -0.19 -0.55 8.24 7.93 2brdA1 VAL 101 HA -0.07 0.15 0.85 -0.75 4.13 4.30 2brdA1 VAL 101 HB -0.15 -0.21 0.26 -0.04 2.12 1.98 2brdA1 VAL 101 HG13 -0.29 0.04 0.02 -0.04 0.97 0.71 2brdA1 VAL 101 HG23 -0.42 0.00 -0.08 -0.04 0.95 0.41 2brdA1 ASP 102 H -0.04 0.07 0.21 -0.55 8.40 8.10 2brdA1 ASP 102 HA -0.01 -0.03 0.53 -0.75 4.63 4.37 2brdA1 ASP 102 HB2 0.05 0.06 0.19 -0.04 2.71 2.97 2brdA1 ASP 102 HB3 0.08 -0.23 -0.00 -0.04 2.70 2.51 2brdA1 ALA 103 H 0.02 0.10 0.14 -0.55 8.40 8.12 2brdA1 ALA 103 HA 0.02 0.23 0.70 -0.75 4.34 4.54 2brdA1 ALA 103 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 2brdA1 ASP 104 H 0.05 0.16 -0.17 -0.55 8.40 7.89 2brdA1 ASP 104 HA 0.03 0.11 0.71 -0.75 4.63 4.73 2brdA1 ASP 104 HB2 0.08 -0.03 0.13 -0.04 2.71 2.85 2brdA1 ASP 104 HB3 0.05 -0.05 0.05 -0.04 2.70 2.70 2brdA1 GLN 105 H 0.02 0.24 0.16 -0.55 8.47 8.35 2brdA1 GLN 105 HA 0.02 0.12 0.28 -0.75 4.36 4.03 2brdA1 GLN 105 HB2 0.01 0.10 0.14 -0.04 2.15 2.36 2brdA1 GLN 105 HB3 0.01 -0.09 0.15 -0.04 2.02 2.05 2brdA1 GLN 105 HG2 0.01 -0.02 -0.18 -0.04 2.40 2.17 2brdA1 GLN 105 HG3 0.01 0.05 0.01 -0.04 2.39 2.43 2brdA1 GLN 105 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2brdA1 GLN 105 HE22 0.01 0.01 -0.03 -0.04 7.69 7.63 2brdA1 GLY 106 H 0.02 0.09 -0.09 -0.55 8.43 7.90 2brdA1 GLY 106 HA2 0.01 0.07 0.32 -0.51 4.01 3.89 2brdA1 GLY 106 HA3 0.01 0.05 0.26 -0.51 4.01 3.82 2brdA1 THR 107 H 0.03 0.01 -0.26 -0.55 8.28 7.51 2brdA1 THR 107 HA 0.03 0.02 0.31 -0.75 4.39 4.00 2brdA1 THR 107 HB 0.09 0.07 0.12 -0.04 4.32 4.55 2brdA1 THR 107 HG23 0.18 0.02 -0.05 -0.04 1.22 1.34 2brdA1 ILE 108 H 0.06 0.58 -0.07 -0.55 8.25 8.27 2brdA1 ILE 108 HA 0.07 0.02 0.31 -0.75 4.18 3.83 2brdA1 ILE 108 HB 0.04 0.00 0.06 -0.04 1.89 1.95 2brdA1 ILE 108 HG12 0.06 0.04 -0.07 -0.04 1.49 1.48 2brdA1 ILE 108 HG13 0.06 0.06 -0.06 -0.04 1.21 1.22 2brdA1 ILE 108 HG23 0.05 -0.00 -0.12 -0.04 0.93 0.82 2brdA1 ILE 108 HD13 0.03 0.02 -0.20 -0.04 0.88 0.70 2brdA1 LEU 109 H 0.03 0.67 -0.01 -0.55 8.37 8.52 2brdA1 LEU 109 HA 0.03 -0.02 0.37 -0.75 4.35 3.97 2brdA1 LEU 109 HB2 0.02 0.27 0.13 -0.04 1.64 2.03 2brdA1 LEU 109 HB3 0.02 -0.01 0.06 -0.04 1.64 1.67 2brdA1 LEU 109 HG 0.02 -0.01 0.02 -0.04 1.64 1.63 2brdA1 LEU 109 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2brdA1 LEU 109 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 2brdA1 ALA 110 H 0.03 0.75 -0.05 -0.55 8.40 8.59 2brdA1 ALA 110 HA 0.02 -0.05 0.41 -0.75 4.34 3.96 2brdA1 ALA 110 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 2brdA1 LEU 111 H 0.07 0.74 -0.01 -0.55 8.37 8.62 2brdA1 LEU 111 HA 0.12 -0.06 0.46 -0.75 4.35 4.12 2brdA1 LEU 111 HB2 0.10 -0.06 0.08 -0.04 1.64 1.71 2brdA1 LEU 111 HB3 0.08 0.29 0.23 -0.04 1.64 2.19 2brdA1 LEU 111 HG 0.10 -0.07 -0.08 -0.04 1.64 1.55 2brdA1 LEU 111 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.91 2brdA1 LEU 111 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.86 2brdA1 VAL 112 H 0.06 0.73 -0.05 -0.55 8.24 8.43 2brdA1 VAL 112 HA 0.06 0.00 0.49 -0.75 4.13 3.93 2brdA1 VAL 112 HB 0.04 0.09 0.08 -0.04 2.12 2.28 2brdA1 VAL 112 HG13 0.03 -0.02 -0.00 -0.04 0.97 0.94 2brdA1 VAL 112 HG23 0.06 0.08 -0.02 -0.04 0.95 1.03 2brdA1 GLY 113 H 0.03 0.56 -0.17 -0.55 8.43 8.30 2brdA1 GLY 113 HA2 -0.01 0.01 0.52 -0.51 4.01 4.02 2brdA1 GLY 113 HA3 -0.01 0.07 0.35 -0.51 4.01 3.91 2brdA1 ALA 114 H 0.02 0.70 0.01 -0.55 8.40 8.59 2brdA1 ALA 114 HA -0.03 -0.02 0.38 -0.75 4.34 3.91 2brdA1 ALA 114 HB3 0.07 0.04 0.09 -0.04 1.41 1.57 2brdA1 ASP 115 H 0.04 0.54 -0.20 -0.55 8.40 8.23 2brdA1 ASP 115 HA 0.02 -0.02 0.38 -0.75 4.63 4.27 2brdA1 ASP 115 HB2 0.09 0.12 0.13 -0.04 2.71 3.01 2brdA1 ASP 115 HB3 0.04 0.14 0.21 -0.04 2.70 3.05 2brdA1 GLY 116 H -0.01 0.56 -0.23 -0.55 8.43 8.20 2brdA1 GLY 116 HA2 -0.07 0.01 0.40 -0.51 4.01 3.85 2brdA1 GLY 116 HA3 -0.05 0.09 0.38 -0.51 4.01 3.91 2brdA1 ILE 117 H -0.05 0.63 -0.10 -0.55 8.25 8.19 2brdA1 ILE 117 HA -0.08 -0.06 0.43 -0.75 4.18 3.72 2brdA1 ILE 117 HB -0.05 -0.08 0.08 -0.04 1.89 1.80 2brdA1 ILE 117 HG12 -0.05 -0.05 -0.01 -0.04 1.49 1.34 2brdA1 ILE 117 HG13 -0.05 0.23 -0.05 -0.04 1.21 1.29 2brdA1 ILE 117 HG23 -0.05 0.09 0.05 -0.04 0.93 0.98 2brdA1 ILE 117 HD13 -0.03 -0.03 -0.19 -0.04 0.88 0.59 2brdA1 MET 118 H -0.05 0.48 -0.35 -0.55 8.47 8.00 2brdA1 MET 118 HA -0.09 -0.05 0.43 -0.75 4.52 4.06 2brdA1 MET 118 HB2 -0.04 -0.01 0.06 -0.04 2.15 2.11 2brdA1 MET 118 HB3 -0.07 0.20 0.28 -0.04 2.03 2.40 2brdA1 MET 118 HG2 -0.15 -0.05 -0.22 -0.04 2.63 2.17 2brdA1 MET 118 HG3 -0.11 0.01 0.04 -0.04 2.56 2.46 2brdA1 MET 118 HE3 -0.12 -0.00 0.02 -0.04 2.10 1.96 2brdA1 ILE 119 H -0.09 0.59 0.04 -0.55 8.25 8.24 2brdA1 ILE 119 HA -0.04 -0.01 0.34 -0.75 4.18 3.71 2brdA1 ILE 119 HB -0.08 0.07 0.14 -0.04 1.89 1.97 2brdA1 ILE 119 HG12 -0.12 0.10 0.04 -0.04 1.49 1.47 2brdA1 ILE 119 HG13 -0.08 0.12 -0.19 -0.04 1.21 1.02 2brdA1 ILE 119 HG23 0.08 -0.03 -0.11 -0.04 0.93 0.83 2brdA1 ILE 119 HD13 -0.14 -0.05 -0.10 -0.04 0.88 0.55 2brdA1 GLY 120 H -0.10 0.64 0.05 -0.55 8.43 8.47 2brdA1 GLY 120 HA2 -0.14 -0.02 0.35 -0.51 4.01 3.68 2brdA1 GLY 120 HA3 -0.13 0.10 0.32 -0.51 4.01 3.79 2brdA1 THR 121 H -0.13 0.72 -0.10 -0.55 8.28 8.23 2brdA1 THR 121 HA -0.33 -0.07 0.45 -0.75 4.39 3.69 2brdA1 THR 121 HB -0.06 0.19 0.10 -0.04 4.32 4.50 2brdA1 THR 121 HG23 0.13 -0.04 -0.01 -0.04 1.22 1.26 2brdA1 GLY 122 H -0.15 0.59 -0.24 -0.55 8.43 8.08 2brdA1 GLY 122 HA2 -0.22 -0.06 0.38 -0.51 4.01 3.60 2brdA1 GLY 122 HA3 -0.16 0.09 0.34 -0.51 4.01 3.77 2brdA1 LEU 123 H -0.25 0.62 -0.10 -0.55 8.37 8.10 2brdA1 LEU 123 HA -0.91 -0.04 0.39 -0.75 4.35 3.04 2brdA1 LEU 123 HB2 -0.36 -0.06 0.04 -0.04 1.64 1.22 2brdA1 LEU 123 HB3 -0.25 0.30 0.21 -0.04 1.64 1.86 2brdA1 LEU 123 HG -0.22 -0.01 -0.24 -0.04 1.64 1.12 2brdA1 LEU 123 HD13 -0.10 -0.02 -0.03 -0.04 0.93 0.74 2brdA1 LEU 123 HD23 -0.14 -0.00 -0.03 -0.04 0.89 0.68 2brdA1 VAL 124 H -0.33 0.50 -0.08 -0.55 8.24 7.78 2brdA1 VAL 124 HA -0.36 -0.02 0.36 -0.75 4.13 3.35 2brdA1 VAL 124 HB -0.84 0.22 0.27 -0.04 2.12 1.72 2brdA1 VAL 124 HG13 -1.54 -0.03 -0.06 -0.04 0.97 -0.70 2brdA1 VAL 124 HG23 -0.45 0.08 0.00 -0.04 0.95 0.54 2brdA1 GLY 125 H -0.28 0.67 -0.07 -0.55 8.43 8.20 2brdA1 GLY 125 HA2 0.33 -0.11 0.46 -0.51 4.01 4.18 2brdA1 GLY 125 HA3 0.27 0.05 0.39 -0.51 4.01 4.21 2brdA1 ALA 126 H 0.05 0.48 -0.16 -0.55 8.40 8.23 2brdA1 ALA 126 HA 0.29 0.05 0.45 -0.75 4.34 4.37 2brdA1 ALA 126 HB3 0.04 0.00 0.09 -0.04 1.41 1.51 2brdA1 LEU 127 H -0.06 0.52 -0.14 -0.55 8.37 8.14 2brdA1 LEU 127 HA 0.06 0.07 0.69 -0.75 4.35 4.42 2brdA1 LEU 127 HB2 -0.08 0.05 0.07 -0.04 1.64 1.63 2brdA1 LEU 127 HB3 -0.01 -0.10 0.08 -0.04 1.64 1.56 2brdA1 LEU 127 HG -0.07 0.18 0.01 -0.04 1.64 1.72 2brdA1 LEU 127 HD13 -0.06 -0.04 -0.06 -0.04 0.93 0.72 2brdA1 LEU 127 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.91 2brdA1 THR 128 H 0.00 0.33 -0.15 -0.55 8.28 7.91 2brdA1 THR 128 HA -0.01 -0.12 0.43 -0.75 4.39 3.94 2brdA1 THR 128 HB 0.26 0.03 0.08 -0.04 4.32 4.66 2brdA1 THR 128 HG23 0.06 0.13 0.02 -0.04 1.22 1.38 2brdA1 LYS 129 H -0.08 -0.02 0.26 -0.55 8.42 8.02 2brdA1 LYS 129 HA -0.12 0.32 0.54 -0.75 4.32 4.31 2brdA1 LYS 129 HB2 -0.06 0.09 0.19 -0.04 1.87 2.06 2brdA1 LYS 129 HB3 -0.06 -0.09 0.23 -0.04 1.79 1.82 2brdA1 LYS 129 HG2 -0.18 -0.02 -0.46 -0.04 1.46 0.76 2brdA1 LYS 129 HG3 -0.10 0.01 -0.02 -0.04 1.46 1.31 2brdA1 LYS 129 HD2 -0.02 0.01 0.03 -0.04 1.69 1.66 2brdA1 LYS 129 HD3 -0.03 -0.03 0.05 -0.04 1.68 1.63 2brdA1 LYS 129 HE2 -0.04 -0.05 -0.04 -0.04 2.99 2.82 2brdA1 LYS 129 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2brdA1 VAL 130 H -0.36 -0.08 -0.08 -0.55 8.24 7.17 2brdA1 VAL 130 HA -0.46 0.02 0.40 -0.75 4.13 3.34 2brdA1 VAL 130 HB -1.03 -0.01 -0.07 -0.04 2.12 0.96 2brdA1 VAL 130 HG13 -0.02 -0.02 0.00 -0.04 0.97 0.89 2brdA1 VAL 130 HG23 -0.05 0.00 0.04 -0.04 0.95 0.89 2brdA1 TYR 131 H -0.14 0.00 0.14 -0.55 8.29 7.75 2brdA1 TYR 131 HA -0.86 0.27 0.63 -0.75 4.56 3.84 2brdA1 TYR 131 HB2 -0.09 -0.12 0.19 -0.04 3.06 3.01 2brdA1 TYR 131 HB3 -0.07 0.05 0.07 -0.04 2.98 2.98 2brdA1 TYR 131 HD2 0.09 -0.02 0.09 -0.04 7.15 7.27 2brdA1 TYR 131 HE2 0.09 -0.01 0.03 -0.04 6.85 6.92 2brdA1 SER 132 H 0.05 0.09 0.04 -0.55 8.46 8.09 2brdA1 SER 132 HA 0.08 0.21 1.04 -0.75 4.49 5.07 2brdA1 SER 132 HB2 0.15 0.10 -0.03 -0.04 3.95 4.13 2brdA1 SER 132 HB3 0.11 -0.02 0.18 -0.04 3.93 4.16 2brdA1 TYR 133 H -0.01 -0.21 0.14 -0.55 8.29 7.66 2brdA1 TYR 133 HA 0.04 0.06 0.38 -0.75 4.56 4.28 2brdA1 TYR 133 HB2 -0.09 -0.01 0.23 -0.04 3.06 3.14 2brdA1 TYR 133 HB3 -0.01 0.24 -0.06 -0.04 2.98 3.10 2brdA1 TYR 133 HD2 -0.03 -0.02 -0.15 -0.04 7.15 6.92 2brdA1 TYR 133 HE2 0.31 0.03 -0.04 -0.04 6.85 7.11 2brdA1 ARG 134 H -0.10 -0.08 0.18 -0.55 8.46 7.91 2brdA1 ARG 134 HA 0.30 0.15 0.48 -0.75 4.34 4.51 2brdA1 ARG 134 HB2 -0.54 0.02 0.10 -0.04 1.90 1.43 2brdA1 ARG 134 HB3 0.03 0.29 0.18 -0.04 1.80 2.26 2brdA1 ARG 134 HG2 -0.24 0.06 0.03 -0.04 1.67 1.48 2brdA1 ARG 134 HG3 -0.34 -0.21 0.09 -0.04 1.67 1.16 2brdA1 ARG 134 HD2 -0.42 0.07 0.13 -0.04 3.22 2.97 2brdA1 ARG 134 HD3 -0.29 0.08 0.14 -0.04 3.22 3.11 2brdA1 PHE 135 H 0.03 0.03 -0.19 -0.55 8.34 7.66 2brdA1 PHE 135 HA 0.45 0.13 0.51 -0.75 4.62 4.96 2brdA1 PHE 135 HB2 0.13 0.00 -0.08 -0.04 3.15 3.16 2brdA1 PHE 135 HB3 0.14 0.03 0.05 -0.04 3.06 3.23 2brdA1 PHE 135 HD2 -0.08 -0.07 -0.01 -0.04 7.28 7.08 2brdA1 PHE 135 HE2 -0.05 0.03 -0.01 -0.04 7.38 7.31 2brdA1 PHE 135 HZ -0.02 0.20 -0.21 -0.04 7.32 7.25 2brdA1 VAL 136 H 0.21 0.29 -0.52 -0.55 8.24 7.67 2brdA1 VAL 136 HA 0.07 0.08 0.47 -0.75 4.13 4.00 2brdA1 VAL 136 HB -0.03 -0.05 0.18 -0.04 2.12 2.17 2brdA1 VAL 136 HG13 -0.78 0.04 0.02 -0.04 0.97 0.21 2brdA1 VAL 136 HG23 -0.15 0.00 0.04 -0.04 0.95 0.80 2brdA1 TRP 137 H 0.11 0.34 -0.07 -0.55 7.97 7.80 2brdA1 TRP 137 HA 0.02 0.02 0.37 -0.75 4.62 4.28 2brdA1 TRP 137 HB2 0.12 0.18 0.25 -0.04 3.23 3.73 2brdA1 TRP 137 HB3 0.02 0.12 0.10 -0.04 3.23 3.43 2brdA1 TRP 137 HD1 0.21 0.06 0.03 -0.04 7.22 7.48 2brdA1 TRP 137 HE1 0.36 -0.02 -0.06 -0.04 10.20 10.44 2brdA1 TRP 137 HE3 -0.02 -0.03 0.04 -0.04 7.59 7.54 2brdA1 TRP 137 HZ2 -0.02 -0.00 -0.02 -0.04 7.44 7.35 2brdA1 TRP 137 HZ3 -0.04 -0.01 -0.01 -0.04 7.13 7.04 2brdA1 TRP 137 HH2 -0.04 -0.00 -0.01 -0.04 7.19 7.09 2brdA1 TRP 138 H 0.47 0.49 -0.10 -0.55 7.97 8.28 2brdA1 TRP 138 HA -0.22 0.04 0.31 -0.75 4.62 4.00 2brdA1 TRP 138 HB2 0.06 0.16 0.12 -0.04 3.23 3.53 2brdA1 TRP 138 HB3 0.27 -0.06 0.19 -0.04 3.23 3.58 2brdA1 TRP 138 HD1 -0.95 0.02 -0.02 -0.04 7.22 6.24 2brdA1 TRP 138 HE1 0.16 0.07 0.03 -0.04 10.20 10.42 2brdA1 TRP 138 HE3 0.18 0.13 -0.06 -0.04 7.59 7.80 2brdA1 TRP 138 HZ2 0.13 0.00 -0.10 -0.04 7.44 7.43 2brdA1 TRP 138 HZ3 0.09 -0.01 -0.03 -0.04 7.13 7.13 2brdA1 TRP 138 HH2 0.08 -0.01 -0.04 -0.04 7.19 7.18 2brdA1 ALA 139 H 0.39 0.55 -0.44 -0.55 8.40 8.35 2brdA1 ALA 139 HA -0.24 -0.03 0.41 -0.75 4.34 3.73 2brdA1 ALA 139 HB3 0.16 0.07 0.15 -0.04 1.41 1.74 2brdA1 ILE 140 H 0.04 0.54 -0.11 -0.55 8.25 8.18 2brdA1 ILE 140 HA -0.04 -0.02 0.51 -0.75 4.18 3.87 2brdA1 ILE 140 HB 0.18 0.13 0.20 -0.04 1.89 2.36 2brdA1 ILE 140 HG12 -0.02 -0.05 0.03 -0.04 1.49 1.41 2brdA1 ILE 140 HG13 -0.03 0.13 0.05 -0.04 1.21 1.32 2brdA1 ILE 140 HG23 0.09 -0.02 -0.06 -0.04 0.93 0.90 2brdA1 ILE 140 HD13 -0.06 -0.02 -0.03 -0.04 0.88 0.73 2brdA1 SER 141 H -0.11 0.67 -0.14 -0.55 8.46 8.33 2brdA1 SER 141 HA -0.14 0.02 0.41 -0.75 4.49 4.03 2brdA1 SER 141 HB2 -0.47 0.18 0.13 -0.04 3.95 3.75 2brdA1 SER 141 HB3 -0.28 -0.03 0.07 -0.04 3.93 3.65 2brdA1 THR 142 H -0.48 0.50 -0.20 -0.55 8.28 7.56 2brdA1 THR 142 HA -0.38 -0.00 0.42 -0.75 4.39 3.67 2brdA1 THR 142 HB -0.46 0.27 0.24 -0.04 4.32 4.34 2brdA1 THR 142 HG23 -0.25 -0.03 -0.07 -0.04 1.22 0.83 2brdA1 ALA 143 H -0.16 0.54 -0.11 -0.55 8.40 8.12 2brdA1 ALA 143 HA -0.04 -0.02 0.40 -0.75 4.34 3.93 2brdA1 ALA 143 HB3 -0.05 0.05 0.15 -0.04 1.41 1.51 2brdA1 ALA 144 H -0.07 0.67 -0.07 -0.55 8.40 8.37 2brdA1 ALA 144 HA 0.00 -0.05 0.36 -0.75 4.34 3.90 2brdA1 ALA 144 HB3 -0.05 0.06 0.09 -0.04 1.41 1.47 2brdA1 MET 145 H -0.07 0.71 -0.11 -0.55 8.47 8.45 2brdA1 MET 145 HA 0.05 -0.04 0.36 -0.75 4.52 4.14 2brdA1 MET 145 HB2 -0.08 0.03 0.14 -0.04 2.15 2.20 2brdA1 MET 145 HB3 -0.07 0.11 0.22 -0.04 2.03 2.24 2brdA1 MET 145 HG2 0.08 -0.06 -0.29 -0.04 2.63 2.32 2brdA1 MET 145 HG3 0.14 -0.05 0.02 -0.04 2.56 2.63 2brdA1 MET 145 HE3 0.11 -0.04 -0.14 -0.04 2.10 2.00 2brdA1 LEU 146 H -0.00 0.70 -0.13 -0.55 8.37 8.39 2brdA1 LEU 146 HA 0.05 -0.06 0.41 -0.75 4.35 4.00 2brdA1 LEU 146 HB2 0.02 0.11 0.16 -0.04 1.64 1.89 2brdA1 LEU 146 HB3 0.05 0.21 0.23 -0.04 1.64 2.08 2brdA1 LEU 146 HG 0.08 -0.02 0.01 -0.04 1.64 1.67 2brdA1 LEU 146 HD13 0.18 -0.03 -0.11 -0.04 0.93 0.93 2brdA1 LEU 146 HD23 0.13 -0.02 0.03 -0.04 0.89 0.99 2brdA1 TYR 147 H 0.13 0.62 -0.11 -0.55 8.29 8.38 2brdA1 TYR 147 HA -0.05 -0.07 0.35 -0.75 4.56 4.04 2brdA1 TYR 147 HB2 -0.05 0.04 0.11 -0.04 3.06 3.12 2brdA1 TYR 147 HB3 -0.03 0.09 0.10 -0.04 2.98 3.10 2brdA1 TYR 147 HD2 -0.07 0.02 -0.07 -0.04 7.15 6.99 2brdA1 TYR 147 HE2 -0.10 -0.01 -0.04 -0.04 6.85 6.66 2brdA1 ILE 148 H 0.12 0.63 -0.08 -0.55 8.25 8.36 2brdA1 ILE 148 HA 0.07 -0.04 0.38 -0.75 4.18 3.84 2brdA1 ILE 148 HB 0.16 0.20 0.19 -0.04 1.89 2.39 2brdA1 ILE 148 HG12 0.14 -0.02 -0.00 -0.04 1.49 1.56 2brdA1 ILE 148 HG13 0.12 0.19 -0.04 -0.04 1.21 1.44 2brdA1 ILE 148 HG23 0.22 -0.02 -0.10 -0.04 0.93 0.98 2brdA1 ILE 148 HD13 0.14 -0.03 -0.06 -0.04 0.88 0.90 2brdA1 LEU 149 H -0.01 0.67 -0.06 -0.55 8.37 8.43 2brdA1 LEU 149 HA -0.11 -0.01 0.47 -0.75 4.35 3.94 2brdA1 LEU 149 HB2 -0.03 0.18 0.19 -0.04 1.64 1.94 2brdA1 LEU 149 HB3 -0.07 -0.06 0.01 -0.04 1.64 1.48 2brdA1 LEU 149 HG -0.00 -0.05 0.01 -0.04 1.64 1.56 2brdA1 LEU 149 HD13 0.13 0.03 -0.07 -0.04 0.93 0.97 2brdA1 LEU 149 HD23 0.09 -0.00 -0.06 -0.04 0.89 0.88 2brdA1 TYR 150 H -0.30 0.75 0.01 -0.55 8.29 8.20 2brdA1 TYR 150 HA -2.39 -0.01 0.44 -0.75 4.56 1.84 2brdA1 TYR 150 HB2 -0.44 0.18 0.11 -0.04 3.06 2.87 2brdA1 TYR 150 HB3 -0.53 0.02 0.06 -0.04 2.98 2.49 2brdA1 TYR 150 HD2 -0.08 0.01 -0.04 -0.04 7.15 7.00 2brdA1 TYR 150 HE2 0.14 -0.01 -0.01 -0.04 6.85 6.92 2brdA1 VAL 151 H -0.27 0.73 -0.08 -0.55 8.24 8.06 2brdA1 VAL 151 HA -0.00 -0.05 0.46 -0.75 4.13 3.78 2brdA1 VAL 151 HB -0.08 0.21 0.16 -0.04 2.12 2.37 2brdA1 VAL 151 HG13 0.07 -0.03 -0.01 -0.04 0.97 0.96 2brdA1 VAL 151 HG23 -0.47 0.02 0.03 -0.04 0.95 0.49 2brdA1 LEU 152 H -0.10 0.39 -0.38 -0.55 8.37 7.73 2brdA1 LEU 152 HA 0.16 -0.00 0.54 -0.75 4.35 4.29 2brdA1 LEU 152 HB2 -0.04 0.13 0.21 -0.04 1.64 1.89 2brdA1 LEU 152 HB3 0.04 -0.02 0.05 -0.04 1.64 1.67 2brdA1 LEU 152 HG 0.15 -0.04 0.05 -0.04 1.64 1.75 2brdA1 LEU 152 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 2brdA1 LEU 152 HD23 -0.20 -0.01 -0.03 -0.04 0.89 0.61 2brdA1 PHE 153 H -0.08 0.39 -0.18 -0.55 8.34 7.92 2brdA1 PHE 153 HA 0.07 -0.00 0.33 -0.75 4.62 4.26 2brdA1 PHE 153 HB2 0.00 0.09 0.14 -0.04 3.15 3.34 2brdA1 PHE 153 HB3 -0.01 -0.08 0.07 -0.04 3.06 3.00 2brdA1 PHE 153 HD2 -0.33 -0.01 0.03 -0.04 7.28 6.92 2brdA1 PHE 153 HE2 -0.80 -0.03 -0.05 -0.04 7.38 6.46 2brdA1 PHE 153 HZ -0.23 -0.02 -0.05 -0.04 7.32 6.98 2brdA1 PHE 154 H 0.30 0.47 -0.14 -0.55 8.34 8.42 2brdA1 PHE 154 HA 0.11 -0.04 0.35 -0.75 4.62 4.28 2brdA1 PHE 154 HB2 0.07 -0.06 0.08 -0.04 3.15 3.20 2brdA1 PHE 154 HB3 0.03 0.14 0.17 -0.04 3.06 3.36 2brdA1 PHE 154 HD2 0.02 0.06 -0.01 -0.04 7.28 7.31 2brdA1 PHE 154 HE2 0.00 -0.05 -0.03 -0.04 7.38 7.26 2brdA1 PHE 154 HZ -0.00 -0.06 -0.03 -0.04 7.32 7.19 2brdA1 GLY 155 H 0.18 0.51 -0.17 -0.55 8.43 8.40 2brdA1 GLY 155 HA2 -0.31 -0.07 0.35 -0.51 4.01 3.47 2brdA1 GLY 155 HA3 0.02 -0.00 0.32 -0.51 4.01 3.84 2brdA1 PHE 156 H 0.30 0.55 -0.15 -0.55 8.34 8.49 2brdA1 PHE 156 HA -0.32 -0.00 0.29 -0.75 4.62 3.83 2brdA1 PHE 156 HB2 0.58 -0.05 0.06 -0.04 3.15 3.70 2brdA1 PHE 156 HB3 0.15 0.07 0.16 -0.04 3.06 3.40 2brdA1 PHE 156 HD2 0.19 0.01 -0.05 -0.04 7.28 7.39 2brdA1 PHE 156 HE2 0.04 -0.04 -0.04 -0.04 7.38 7.29 2brdA1 PHE 156 HZ 0.01 -0.06 -0.04 -0.04 7.32 7.20 2brdA1 THR 157 H 0.15 0.57 -0.02 -0.55 8.28 8.44 2brdA1 THR 157 HA -0.21 -0.10 0.32 -0.75 4.39 3.65 2brdA1 THR 157 HB 0.01 0.02 0.18 -0.04 4.32 4.49 2brdA1 THR 157 HG23 0.03 -0.05 -0.09 -0.04 1.22 1.06 2brdA1 SER 158 H -0.49 0.84 -0.07 -0.55 8.46 8.19 2brdA1 SER 158 HA -0.22 -0.14 0.52 -0.75 4.49 3.89 2brdA1 SER 158 HB2 -0.57 -0.11 0.06 -0.04 3.95 3.29 2brdA1 SER 158 HB3 -0.97 0.11 0.10 -0.04 3.93 3.13 2brdA1 LYS 159 H -0.22 0.07 0.30 -0.55 8.42 8.02 2brdA1 LYS 159 HA -0.29 0.21 0.50 -0.75 4.32 3.99 2brdA1 LYS 159 HB2 -0.26 0.09 0.16 -0.04 1.87 1.81 2brdA1 LYS 159 HB3 -0.16 -0.20 0.20 -0.04 1.79 1.59 2brdA1 LYS 159 HG2 -0.13 0.11 -0.13 -0.04 1.46 1.26 2brdA1 LYS 159 HG3 -0.20 0.03 0.02 -0.04 1.46 1.26 2brdA1 LYS 159 HD2 -0.18 -0.00 0.03 -0.04 1.69 1.50 2brdA1 LYS 159 HD3 -0.11 -0.06 0.02 -0.04 1.68 1.48 2brdA1 LYS 159 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.88 2brdA1 LYS 159 HE3 -0.10 -0.01 -0.00 -0.04 2.99 2.85 2brdA1 ALA 160 H -0.12 -0.04 0.08 -0.55 8.40 7.78 2brdA1 ALA 160 HA -0.06 -0.05 0.29 -0.75 4.34 3.76 2brdA1 ALA 160 HB3 -0.06 0.02 -0.04 -0.04 1.41 1.29 2brdA1 GLU 161 H -0.04 0.00 0.15 -0.55 8.60 8.16 2brdA1 GLU 161 HA -0.03 -0.07 0.40 -0.75 4.29 3.83 2brdA1 GLU 161 HB2 -0.03 0.04 0.21 -0.04 2.09 2.28 2brdA1 GLU 161 HB3 -0.02 0.04 0.02 -0.04 1.99 1.99 2brdA1 GLU 161 HG2 -0.01 -0.00 0.06 -0.04 2.34 2.34 2brdA1 GLU 161 HG3 -0.02 -0.01 0.08 -0.04 2.34 2.35 2brdA1 SER 162 H -0.04 0.15 0.32 -0.55 8.46 8.35 2brdA1 SER 162 HA -0.04 0.12 0.79 -0.75 4.49 4.60 2brdA1 SER 162 HB2 -0.05 -0.06 0.03 -0.04 3.95 3.82 2brdA1 SER 162 HB3 -0.08 0.20 -0.13 -0.04 3.93 3.87 2brdA1 MET 163 H -0.02 0.15 0.10 -0.55 8.47 8.15 2brdA1 MET 163 HA -0.01 0.13 0.76 -0.75 4.52 4.65 2brdA1 MET 163 HB2 -0.01 0.03 0.25 -0.04 2.15 2.38 2brdA1 MET 163 HB3 -0.00 -0.04 0.22 -0.04 2.03 2.16 2brdA1 MET 163 HG2 -0.00 0.01 -0.01 -0.04 2.63 2.59 2brdA1 MET 163 HG3 -0.00 0.04 -0.08 -0.04 2.56 2.47 2brdA1 MET 163 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 2brdA1 ARG 164 H -0.01 0.07 0.18 -0.55 8.46 8.15 2brdA1 ARG 164 HA -0.01 0.13 0.46 -0.75 4.34 4.17 2brdA1 ARG 164 HB2 -0.02 -0.06 0.10 -0.04 1.90 1.89 2brdA1 ARG 164 HB3 -0.01 -0.00 0.21 -0.04 1.80 1.96 2brdA1 ARG 164 HG2 -0.01 0.04 0.10 -0.04 1.67 1.76 2brdA1 ARG 164 HG3 -0.01 -0.06 0.15 -0.04 1.67 1.71 2brdA1 ARG 164 HD2 -0.01 0.03 0.08 -0.04 3.22 3.28 2brdA1 ARG 164 HD3 -0.01 0.03 0.09 -0.04 3.22 3.29 2brdA1 PRO 165 HA -0.01 0.17 0.57 -0.51 4.44 4.67 2brdA1 PRO 165 HB2 -0.00 0.03 0.04 -0.04 2.28 2.31 2brdA1 PRO 165 HB3 -0.00 0.08 0.12 -0.04 2.02 2.18 2brdA1 PRO 165 HG2 -0.01 0.04 0.14 -0.04 2.03 2.16 2brdA1 PRO 165 HG3 -0.00 0.08 0.12 -0.04 2.03 2.18 2brdA1 PRO 165 HD2 -0.01 0.09 0.28 -0.04 3.68 4.00 2brdA1 PRO 165 HD3 -0.01 0.19 0.25 -0.04 3.65 4.04 2brdA1 GLU 166 H -0.01 0.17 0.01 -0.55 8.60 8.23 2brdA1 GLU 166 HA -0.01 0.04 0.34 -0.75 4.29 3.91 2brdA1 GLU 166 HB2 -0.02 -0.06 0.11 -0.04 2.09 2.07 2brdA1 GLU 166 HB3 -0.03 0.17 -0.01 -0.04 1.99 2.07 2brdA1 GLU 166 HG2 -0.02 0.18 0.09 -0.04 2.34 2.55 2brdA1 GLU 166 HG3 -0.01 0.02 0.08 -0.04 2.34 2.38 2brdA1 VAL 167 H -0.02 0.12 -0.36 -0.55 8.24 7.43 2brdA1 VAL 167 HA -0.04 0.08 0.43 -0.75 4.13 3.85 2brdA1 VAL 167 HB -0.03 0.11 0.04 -0.04 2.12 2.19 2brdA1 VAL 167 HG13 -0.05 -0.01 0.02 -0.04 0.97 0.89 2brdA1 VAL 167 HG23 -0.02 0.06 -0.03 -0.04 0.95 0.91 2brdA1 ALA 168 H 0.01 0.27 -0.22 -0.55 8.40 7.91 2brdA1 ALA 168 HA 0.08 0.10 0.42 -0.75 4.34 4.19 2brdA1 ALA 168 HB3 0.03 0.05 0.12 -0.04 1.41 1.57 2brdA1 SER 169 H 0.04 0.38 -0.10 -0.55 8.46 8.23 2brdA1 SER 169 HA 0.06 0.02 0.43 -0.75 4.49 4.24 2brdA1 SER 169 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 2brdA1 SER 169 HB3 0.01 0.12 0.12 -0.04 3.93 4.14 2brdA1 THR 170 H 0.01 0.66 -0.04 -0.55 8.28 8.37 2brdA1 THR 170 HA -0.03 -0.01 0.37 -0.75 4.39 3.97 2brdA1 THR 170 HB -0.04 0.05 0.15 -0.04 4.32 4.45 2brdA1 THR 170 HG23 -0.12 -0.01 -0.14 -0.04 1.22 0.90 2brdA1 PHE 171 H 0.16 0.66 -0.19 -0.55 8.34 8.41 2brdA1 PHE 171 HA -0.01 -0.02 0.37 -0.75 4.62 4.21 2brdA1 PHE 171 HB2 0.01 0.05 0.08 -0.04 3.15 3.26 2brdA1 PHE 171 HB3 0.05 0.13 0.14 -0.04 3.06 3.34 2brdA1 PHE 171 HD2 0.14 0.04 -0.11 -0.04 7.28 7.31 2brdA1 PHE 171 HE2 0.19 -0.04 -0.07 -0.04 7.38 7.43 2brdA1 PHE 171 HZ 0.09 0.02 -0.02 -0.04 7.32 7.37 2brdA1 LYS 172 H 0.17 0.56 -0.18 -0.55 8.42 8.41 2brdA1 LYS 172 HA -0.07 -0.02 0.38 -0.75 4.32 3.87 2brdA1 LYS 172 HB2 0.13 0.11 0.16 -0.04 1.87 2.23 2brdA1 LYS 172 HB3 0.01 0.11 0.18 -0.04 1.79 2.06 2brdA1 LYS 172 HG2 -0.12 -0.07 -0.01 -0.04 1.46 1.22 2brdA1 LYS 172 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.37 2brdA1 LYS 172 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 2brdA1 LYS 172 HD3 -0.03 0.02 -0.09 -0.04 1.68 1.54 2brdA1 LYS 172 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.79 2brdA1 LYS 172 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.86 2brdA1 VAL 173 H -0.05 0.65 -0.08 -0.55 8.24 8.21 2brdA1 VAL 173 HA -0.08 -0.01 0.57 -0.75 4.13 3.85 2brdA1 VAL 173 HB -0.04 0.02 0.10 -0.04 2.12 2.16 2brdA1 VAL 173 HG13 -0.05 0.05 0.07 -0.04 0.97 1.00 2brdA1 VAL 173 HG23 -0.03 -0.03 0.02 -0.04 0.95 0.86 2brdA1 LEU 174 H -0.14 0.65 -0.08 -0.55 8.37 8.26 2brdA1 LEU 174 HA -0.05 -0.06 0.43 -0.75 4.35 3.92 2brdA1 LEU 174 HB2 -0.11 0.35 0.17 -0.04 1.64 2.01 2brdA1 LEU 174 HB3 -0.26 0.11 0.17 -0.04 1.64 1.62 2brdA1 LEU 174 HG 0.15 -0.08 0.06 -0.04 1.64 1.73 2brdA1 LEU 174 HD13 -0.18 0.00 -0.09 -0.04 0.93 0.63 2brdA1 LEU 174 HD23 0.17 -0.02 -0.10 -0.04 0.89 0.90 2brdA1 ARG 175 H -0.47 0.68 -0.13 -0.55 8.46 7.99 2brdA1 ARG 175 HA -0.38 0.00 0.43 -0.75 4.34 3.64 2brdA1 ARG 175 HB2 -0.30 -0.07 0.01 -0.04 1.90 1.50 2brdA1 ARG 175 HB3 -0.97 0.08 0.07 -0.04 1.80 0.94 2brdA1 ARG 175 HG2 -0.37 0.31 0.18 -0.04 1.67 1.75 2brdA1 ARG 175 HG3 -0.27 -0.07 -0.13 -0.04 1.67 1.16 2brdA1 ARG 175 HD2 -0.29 -0.07 -0.04 -0.04 3.22 2.77 2brdA1 ARG 175 HD3 -0.20 0.02 -0.04 -0.04 3.22 2.95 2brdA1 ASN 176 H -0.20 0.38 -0.24 -0.55 8.53 7.92 2brdA1 ASN 176 HA -0.12 -0.00 0.44 -0.75 4.76 4.33 2brdA1 ASN 176 HB2 -0.10 0.11 0.21 -0.04 2.88 3.06 2brdA1 ASN 176 HB3 -0.08 -0.08 0.05 -0.04 2.79 2.64 2brdA1 ASN 176 HD21 -0.11 -0.04 -0.01 -0.04 7.03 6.82 2brdA1 ASN 176 HD22 -0.09 -0.06 0.04 -0.04 7.74 7.59 2brdA1 VAL 177 H -0.10 0.70 -0.01 -0.55 8.24 8.29 2brdA1 VAL 177 HA -0.03 -0.05 0.34 -0.75 4.13 3.64 2brdA1 VAL 177 HB -0.03 0.11 0.15 -0.04 2.12 2.31 2brdA1 VAL 177 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.86 2brdA1 VAL 177 HG23 -0.01 0.05 0.02 -0.04 0.95 0.97 2brdA1 THR 178 H -0.18 0.67 -0.15 -0.55 8.28 8.07 2brdA1 THR 178 HA -0.52 -0.06 0.33 -0.75 4.39 3.39 2brdA1 THR 178 HB -0.40 0.07 0.22 -0.04 4.32 4.18 2brdA1 THR 178 HG23 -1.12 -0.02 -0.10 -0.04 1.22 -0.07 2brdA1 VAL 179 H -0.22 0.73 -0.08 -0.55 8.24 8.12 2brdA1 VAL 179 HA -0.04 -0.05 0.31 -0.75 4.13 3.60 2brdA1 VAL 179 HB -0.08 0.14 0.23 -0.04 2.12 2.37 2brdA1 VAL 179 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 2brdA1 VAL 179 HG23 -0.05 0.01 0.06 -0.04 0.95 0.93 2brdA1 VAL 180 H -0.04 0.70 -0.06 -0.55 8.24 8.29 2brdA1 VAL 180 HA 0.02 -0.06 0.39 -0.75 4.13 3.73 2brdA1 VAL 180 HB -0.01 0.22 0.23 -0.04 2.12 2.51 2brdA1 VAL 180 HG13 0.00 -0.03 -0.07 -0.04 0.97 0.83 2brdA1 VAL 180 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.92 2brdA1 LEU 181 H 0.05 0.72 0.07 -0.55 8.37 8.66 2brdA1 LEU 181 HA -0.05 -0.08 0.43 -0.75 4.35 3.90 2brdA1 LEU 181 HB2 0.24 0.27 0.15 -0.04 1.64 2.26 2brdA1 LEU 181 HB3 0.28 -0.06 0.01 -0.04 1.64 1.83 2brdA1 LEU 181 HG 0.12 -0.01 -0.05 -0.04 1.64 1.67 2brdA1 LEU 181 HD13 -0.02 -0.00 0.07 -0.04 0.93 0.94 2brdA1 LEU 181 HD23 0.03 0.04 0.04 -0.04 0.89 0.95 2brdA1 TRP 182 H 0.48 0.81 -0.08 -0.55 7.97 8.62 2brdA1 TRP 182 HA 0.35 -0.08 0.45 -0.75 4.62 4.59 2brdA1 TRP 182 HB2 0.03 0.19 0.02 -0.04 3.23 3.43 2brdA1 TRP 182 HB3 0.03 -0.09 0.06 -0.04 3.23 3.18 2brdA1 TRP 182 HD1 0.11 -0.14 -0.02 -0.04 7.22 7.13 2brdA1 TRP 182 HE1 -0.01 -0.03 -0.04 -0.04 10.20 10.08 2brdA1 TRP 182 HE3 -0.03 0.01 -0.04 -0.04 7.59 7.49 2brdA1 TRP 182 HZ2 -0.13 -0.01 -0.05 -0.04 7.44 7.21 2brdA1 TRP 182 HZ3 -0.04 -0.01 -0.04 -0.04 7.13 7.00 2brdA1 TRP 182 HH2 -0.06 0.01 -0.04 -0.04 7.19 7.06 2brdA1 SER 183 H 0.16 0.55 -0.25 -0.55 8.46 8.39 2brdA1 SER 183 HA 0.14 0.04 0.64 -0.75 4.49 4.56 2brdA1 SER 183 HB2 0.08 0.08 0.15 -0.04 3.95 4.22 2brdA1 SER 183 HB3 0.09 -0.11 0.05 -0.04 3.93 3.92 2brdA1 ALA 184 H 0.05 0.59 0.08 -0.55 8.40 8.57 2brdA1 ALA 184 HA 0.05 -0.07 0.36 -0.75 4.34 3.93 2brdA1 ALA 184 HB3 -0.08 0.05 0.14 -0.04 1.41 1.47 2brdA1 TYR 185 H -0.07 0.53 -0.15 -0.55 8.29 8.05 2brdA1 TYR 185 HA 0.20 -0.07 0.31 -0.75 4.56 4.25 2brdA1 TYR 185 HB2 -0.18 0.21 0.06 -0.04 3.06 3.11 2brdA1 TYR 185 HB3 -0.36 -0.06 -0.02 -0.04 2.98 2.50 2brdA1 TYR 185 HD2 -0.68 -0.04 -0.04 -0.04 7.15 6.35 2brdA1 TYR 185 HE2 -0.47 0.00 -0.09 -0.04 6.85 6.24 2brdA1 PRO 186 HA 0.48 -0.03 0.35 -0.51 4.44 4.72 2brdA1 PRO 186 HB2 0.34 -0.00 -0.04 -0.04 2.28 2.54 2brdA1 PRO 186 HB3 0.05 -0.01 0.06 -0.04 2.02 2.09 2brdA1 PRO 186 HG2 0.16 0.18 0.15 -0.04 2.03 2.48 2brdA1 PRO 186 HG3 0.05 0.03 0.12 -0.04 2.03 2.19 2brdA1 PRO 186 HD2 0.19 0.07 -0.41 -0.04 3.68 3.50 2brdA1 PRO 186 HD3 0.09 0.07 0.09 -0.04 3.65 3.86 2brdA1 VAL 187 H 0.25 0.61 -0.20 -0.55 8.24 8.34 2brdA1 VAL 187 HA 0.27 -0.01 0.45 -0.75 4.13 4.08 2brdA1 VAL 187 HB 0.13 0.11 0.13 -0.04 2.12 2.45 2brdA1 VAL 187 HG13 0.07 -0.03 -0.11 -0.04 0.97 0.86 2brdA1 VAL 187 HG23 0.16 0.00 0.00 -0.04 0.95 1.08 2brdA1 VAL 188 H 0.18 0.79 0.03 -0.55 8.24 8.69 2brdA1 VAL 188 HA -0.05 -0.09 0.35 -0.75 4.13 3.59 2brdA1 VAL 188 HB 0.10 0.20 0.09 -0.04 2.12 2.46 2brdA1 VAL 188 HG13 -0.61 -0.05 -0.10 -0.04 0.97 0.17 2brdA1 VAL 188 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 2brdA1 TRP 189 H 0.55 0.75 -0.13 -0.55 7.97 8.59 2brdA1 TRP 189 HA 0.09 -0.12 0.25 -0.75 4.62 4.09 2brdA1 TRP 189 HB2 0.70 0.04 -0.03 -0.04 3.23 3.90 2brdA1 TRP 189 HB3 0.46 0.09 0.09 -0.04 3.23 3.84 2brdA1 TRP 189 HD1 0.72 -0.04 -0.08 -0.04 7.22 7.78 2brdA1 TRP 189 HE1 0.62 0.00 -0.08 -0.04 10.20 10.71 2brdA1 TRP 189 HE3 0.12 0.04 -0.34 -0.04 7.59 7.37 2brdA1 TRP 189 HZ2 0.13 0.03 -0.07 -0.04 7.44 7.49 2brdA1 TRP 189 HZ3 -0.04 -0.08 -0.13 -0.04 7.13 6.84 2brdA1 TRP 189 HH2 0.06 0.05 -0.12 -0.04 7.19 7.14 2brdA1 LEU 190 H 0.61 0.70 -0.03 -0.55 8.37 9.10 2brdA1 LEU 190 HA 0.20 -0.03 0.34 -0.75 4.35 4.11 2brdA1 LEU 190 HB2 -0.43 -0.04 0.11 -0.04 1.64 1.23 2brdA1 LEU 190 HB3 0.13 0.17 0.23 -0.04 1.64 2.13 2brdA1 LEU 190 HG -0.11 -0.01 -0.16 -0.04 1.64 1.32 2brdA1 LEU 190 HD13 -0.33 -0.03 -0.04 -0.04 0.93 0.49 2brdA1 LEU 190 HD23 -0.41 -0.02 -0.02 -0.04 0.89 0.41 2brdA1 ILE 191 H 0.04 0.64 -0.03 -0.55 8.25 8.36 2brdA1 ILE 191 HA -0.05 -0.04 0.57 -0.75 4.18 3.91 2brdA1 ILE 191 HB -0.01 0.21 0.12 -0.04 1.89 2.16 2brdA1 ILE 191 HG12 -0.04 -0.05 0.07 -0.04 1.49 1.43 2brdA1 ILE 191 HG13 -0.02 0.01 0.04 -0.04 1.21 1.19 2brdA1 ILE 191 HG23 -0.06 -0.05 -0.08 -0.04 0.93 0.70 2brdA1 ILE 191 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 2brdA1 GLY 192 H -0.13 0.75 -0.01 -0.55 8.43 8.49 2brdA1 GLY 192 HA2 -0.13 -0.03 0.80 -0.51 4.01 4.13 2brdA1 GLY 192 HA3 -0.19 -0.15 0.40 -0.51 4.01 3.56 2brdA1 SER 193 H -0.24 -0.05 0.12 -0.55 8.46 7.75 2brdA1 SER 193 HA -0.21 -0.01 0.38 -0.75 4.49 3.89 2brdA1 SER 193 HB2 -0.38 0.06 0.03 -0.04 3.95 3.62 2brdA1 SER 193 HB3 -0.42 0.06 0.12 -0.04 3.93 3.65 2brdA1 GLU 194 H -0.79 0.04 0.07 -0.55 8.60 7.37 2brdA1 GLU 194 HA -0.40 0.26 0.89 -0.75 4.29 4.29 2brdA1 GLU 194 HB2 -0.93 -0.12 0.11 -0.04 2.09 1.10 2brdA1 GLU 194 HB3 -0.49 0.10 0.28 -0.04 1.99 1.83 2brdA1 GLU 194 HG2 -1.05 -0.17 -0.09 -0.04 2.34 0.99 2brdA1 GLU 194 HG3 -0.35 -0.06 0.06 -0.04 2.34 1.95 2brdA1 GLY 195 H -0.42 0.59 -0.20 -0.55 8.43 7.86 2brdA1 GLY 195 HA2 -0.33 -0.01 0.75 -0.51 4.01 3.91 2brdA1 GLY 195 HA3 -0.13 0.32 0.48 -0.51 4.01 4.17 2brdA1 ALA 196 H -0.00 0.44 0.28 -0.55 8.40 8.58 2brdA1 ALA 196 HA 0.17 0.11 0.78 -0.75 4.34 4.66 2brdA1 ALA 196 HB3 0.00 -0.03 0.13 -0.04 1.41 1.47 2brdA1 GLY 197 H -0.06 0.30 0.35 -0.55 8.43 8.47 2brdA1 GLY 197 HA2 -0.09 -0.02 0.32 -0.51 4.01 3.72 2brdA1 GLY 197 HA3 -0.06 0.16 0.80 -0.51 4.01 4.41 2brdA1 ILE 198 H -0.06 0.65 0.46 -0.55 8.25 8.75 2brdA1 ILE 198 HA -0.04 0.08 0.51 -0.75 4.18 3.98 2brdA1 ILE 198 HB -0.05 -0.06 0.10 -0.04 1.89 1.84 2brdA1 ILE 198 HG12 -0.04 0.08 0.22 -0.04 1.49 1.71 2brdA1 ILE 198 HG13 -0.04 -0.05 0.09 -0.04 1.21 1.17 2brdA1 ILE 198 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 2brdA1 ILE 198 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.77 2brdA1 VAL 199 H -0.07 0.05 -0.06 -0.55 8.24 7.61 2brdA1 VAL 199 HA -0.05 0.16 0.63 -0.75 4.13 4.12 2brdA1 VAL 199 HB -0.08 -0.08 0.01 -0.04 2.12 1.92 2brdA1 VAL 199 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.76 2brdA1 VAL 199 HG23 -0.12 -0.02 -0.18 -0.04 0.95 0.58 2brdA1 PRO 200 HA -0.04 0.21 0.36 -0.51 4.44 4.47 2brdA1 PRO 200 HB2 -0.01 -0.47 0.27 -0.04 2.28 2.02 2brdA1 PRO 200 HB3 -0.02 0.13 0.14 -0.04 2.02 2.23 2brdA1 PRO 200 HG2 -0.01 -0.02 0.13 -0.04 2.03 2.09 2brdA1 PRO 200 HG3 -0.02 0.16 0.12 -0.04 2.03 2.24 2brdA1 PRO 200 HD2 -0.05 -0.04 0.16 -0.04 3.68 3.72 2brdA1 PRO 200 HD3 -0.04 0.28 0.24 -0.04 3.65 4.09 2brdA1 LEU 201 H -0.02 -0.12 0.08 -0.55 8.37 7.77 2brdA1 LEU 201 HA -0.04 0.20 0.55 -0.75 4.35 4.31 2brdA1 LEU 201 HB2 -0.02 0.25 -0.15 -0.04 1.64 1.68 2brdA1 LEU 201 HB3 -0.01 -0.11 0.08 -0.04 1.64 1.57 2brdA1 LEU 201 HG 0.01 0.01 0.06 -0.04 1.64 1.68 2brdA1 LEU 201 HD13 -0.03 0.03 0.03 -0.04 0.93 0.93 2brdA1 LEU 201 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 2brdA1 ASN 202 H 0.04 0.20 0.18 -0.55 8.53 8.40 2brdA1 ASN 202 HA 0.27 0.06 0.38 -0.75 4.76 4.72 2brdA1 ASN 202 HB2 0.13 0.03 0.11 -0.04 2.88 3.11 2brdA1 ASN 202 HB3 0.58 0.07 0.10 -0.04 2.79 3.49 2brdA1 ASN 202 HD21 0.03 0.16 0.13 -0.04 7.03 7.32 2brdA1 ASN 202 HD22 0.03 -0.11 0.16 -0.04 7.74 7.77 2brdA1 ILE 203 H -0.09 0.07 -0.13 -0.55 8.25 7.56 2brdA1 ILE 203 HA -0.31 0.05 0.33 -0.75 4.18 3.49 2brdA1 ILE 203 HB -0.12 -0.02 -0.08 -0.04 1.89 1.63 2brdA1 ILE 203 HG12 -0.06 -0.17 0.08 -0.04 1.49 1.30 2brdA1 ILE 203 HG13 -0.07 0.12 0.05 -0.04 1.21 1.26 2brdA1 ILE 203 HG23 -0.13 0.03 -0.08 -0.04 0.93 0.71 2brdA1 ILE 203 HD13 -0.08 0.02 0.03 -0.04 0.88 0.81 2brdA1 GLU 204 H -0.14 0.23 -0.35 -0.55 8.60 7.79 2brdA1 GLU 204 HA -0.29 0.02 0.34 -0.75 4.29 3.61 2brdA1 GLU 204 HB2 -0.20 -0.03 0.12 -0.04 2.09 1.93 2brdA1 GLU 204 HB3 -0.14 -0.01 0.15 -0.04 1.99 1.95 2brdA1 GLU 204 HG2 -0.02 0.06 0.14 -0.04 2.34 2.48 2brdA1 GLU 204 HG3 0.03 -0.01 -0.12 -0.04 2.34 2.21 2brdA1 THR 205 H -0.10 0.34 -0.06 -0.55 8.28 7.91 2brdA1 THR 205 HA 0.09 0.03 0.35 -0.75 4.39 4.10 2brdA1 THR 205 HB -0.10 0.04 0.15 -0.04 4.32 4.37 2brdA1 THR 205 HG23 0.27 -0.00 -0.05 -0.04 1.22 1.40 2brdA1 LEU 206 H -0.69 0.51 -0.06 -0.55 8.37 7.58 2brdA1 LEU 206 HA -0.40 0.03 0.44 -0.75 4.35 3.66 2brdA1 LEU 206 HB2 -2.45 -0.05 0.01 -0.04 1.64 -0.89 2brdA1 LEU 206 HB3 -0.82 0.01 0.07 -0.04 1.64 0.85 2brdA1 LEU 206 HG -0.32 0.04 -0.28 -0.04 1.64 1.04 2brdA1 LEU 206 HD13 -0.18 -0.00 -0.01 -0.04 0.93 0.70 2brdA1 LEU 206 HD23 -0.51 -0.01 -0.05 -0.04 0.89 0.29 2brdA1 LEU 207 H -0.24 0.73 0.04 -0.55 8.37 8.35 2brdA1 LEU 207 HA -0.06 0.01 0.45 -0.75 4.35 4.00 2brdA1 LEU 207 HB2 -0.17 0.20 0.16 -0.04 1.64 1.80 2brdA1 LEU 207 HB3 -0.08 0.00 -0.01 -0.04 1.64 1.51 2brdA1 LEU 207 HG -0.08 -0.00 0.02 -0.04 1.64 1.54 2brdA1 LEU 207 HD13 -0.18 -0.01 0.03 -0.04 0.93 0.73 2brdA1 LEU 207 HD23 -0.12 -0.01 -0.05 -0.04 0.89 0.67 2brdA1 PHE 208 H 0.10 0.65 -0.00 -0.55 8.34 8.54 2brdA1 PHE 208 HA 0.10 0.00 0.40 -0.75 4.62 4.36 2brdA1 PHE 208 HB2 0.13 0.40 0.16 -0.04 3.15 3.81 2brdA1 PHE 208 HB3 0.34 -0.03 -0.02 -0.04 3.06 3.30 2brdA1 PHE 208 HD2 0.20 -0.03 -0.07 -0.04 7.28 7.34 2brdA1 PHE 208 HE2 0.35 0.10 0.02 -0.04 7.38 7.81 2brdA1 PHE 208 HZ 0.62 0.00 -0.06 -0.04 7.32 7.85 2brdA1 MET 209 H 0.22 0.56 -0.26 -0.55 8.47 8.44 2brdA1 MET 209 HA 0.42 -0.03 0.43 -0.75 4.52 4.58 2brdA1 MET 209 HB2 0.35 0.01 0.09 -0.04 2.15 2.55 2brdA1 MET 209 HB3 0.20 0.09 0.17 -0.04 2.03 2.44 2brdA1 MET 209 HG2 0.29 -0.11 0.05 -0.04 2.63 2.82 2brdA1 MET 209 HG3 0.43 0.04 -0.01 -0.04 2.56 2.97 2brdA1 MET 209 HE3 0.10 -0.02 -0.10 -0.04 2.10 2.04 2brdA1 VAL 210 H 0.09 0.63 -0.10 -0.55 8.24 8.31 2brdA1 VAL 210 HA 0.08 -0.04 0.34 -0.75 4.13 3.75 2brdA1 VAL 210 HB 0.02 0.20 0.28 -0.04 2.12 2.57 2brdA1 VAL 210 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 2brdA1 VAL 210 HG23 0.00 0.07 0.03 -0.04 0.95 1.01 2brdA1 LEU 211 H 0.04 0.64 -0.10 -0.55 8.37 8.41 2brdA1 LEU 211 HA -0.05 -0.03 0.40 -0.75 4.35 3.92 2brdA1 LEU 211 HB2 -0.14 0.13 0.15 -0.04 1.64 1.75 2brdA1 LEU 211 HB3 -0.78 -0.02 -0.01 -0.04 1.64 0.79 2brdA1 LEU 211 HG -0.34 -0.02 0.07 -0.04 1.64 1.32 2brdA1 LEU 211 HD13 -0.05 0.04 -0.01 -0.04 0.93 0.87 2brdA1 LEU 211 HD23 -0.31 -0.02 -0.17 -0.04 0.89 0.35 2brdA1 ASP 212 H 0.21 0.67 -0.08 -0.55 8.40 8.64 2brdA1 ASP 212 HA 0.27 -0.03 0.36 -0.75 4.63 4.47 2brdA1 ASP 212 HB2 0.35 0.10 0.28 -0.04 2.71 3.40 2brdA1 ASP 212 HB3 0.30 -0.05 0.05 -0.04 2.70 2.96 2brdA1 VAL 213 H 0.13 0.60 0.07 -0.55 8.24 8.48 2brdA1 VAL 213 HA 0.06 -0.07 0.39 -0.75 4.13 3.75 2brdA1 VAL 213 HB 0.05 0.10 0.14 -0.04 2.12 2.37 2brdA1 VAL 213 HG13 0.06 0.02 -0.08 -0.04 0.97 0.93 2brdA1 VAL 213 HG23 -0.00 -0.02 0.01 -0.04 0.95 0.90 2brdA1 SER 214 H 0.08 0.66 -0.21 -0.55 8.46 8.46 2brdA1 SER 214 HA 0.07 -0.03 0.43 -0.75 4.49 4.21 2brdA1 SER 214 HB2 0.05 0.11 0.16 -0.04 3.95 4.24 2brdA1 SER 214 HB3 0.05 -0.08 -0.00 -0.04 3.93 3.86 2brdA1 ALA 215 H 0.13 0.83 0.05 -0.55 8.40 8.86 2brdA1 ALA 215 HA 0.17 -0.01 0.48 -0.75 4.34 4.23 2brdA1 ALA 215 HB3 0.28 -0.00 0.09 -0.04 1.41 1.74 2brdA1 LYS 216 H 0.15 0.68 0.07 -0.55 8.42 8.77 2brdA1 LYS 216 HA 0.14 0.07 0.46 -0.75 4.32 4.23 2brdA1 LYS 216 HB2 0.12 0.10 0.05 -0.04 1.87 2.10 2brdA1 LYS 216 HB3 0.11 0.02 -0.10 -0.04 1.79 1.77 2brdA1 LYS 216 HG2 0.09 0.01 -0.05 -0.04 1.46 1.48 2brdA1 LYS 216 HG3 0.11 -0.02 -0.05 -0.04 1.46 1.46 2brdA1 LYS 216 HD2 0.12 -0.00 -0.23 -0.04 1.69 1.53 2brdA1 LYS 216 HD3 0.13 -0.02 -0.12 -0.04 1.68 1.63 2brdA1 LYS 216 HE2 0.15 0.06 -0.14 -0.04 2.99 3.03 2brdA1 LYS 216 HE3 0.19 -0.04 -0.08 -0.04 2.99 3.02 2brdA1 VAL 217 H 0.11 0.54 0.06 -0.55 8.24 8.40 2brdA1 VAL 217 HA 0.13 0.08 0.55 -0.75 4.13 4.14 2brdA1 VAL 217 HB 0.08 0.07 0.19 -0.04 2.12 2.42 2brdA1 VAL 217 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 2brdA1 VAL 217 HG23 0.10 -0.00 0.05 -0.04 0.95 1.05 2brdA1 GLY 218 H 0.12 0.34 -0.22 -0.55 8.43 8.13 2brdA1 GLY 218 HA2 0.09 -0.03 0.41 -0.51 4.01 3.96 2brdA1 GLY 218 HA3 0.10 0.31 0.40 -0.51 4.01 4.31 2brdA1 PHE 219 H 0.27 0.62 -0.09 -0.55 8.34 8.58 2brdA1 PHE 219 HA 0.02 -0.04 0.42 -0.75 4.62 4.27 2brdA1 PHE 219 HB2 0.03 -0.07 0.15 -0.04 3.15 3.21 2brdA1 PHE 219 HB3 0.07 0.37 0.26 -0.04 3.06 3.72 2brdA1 PHE 219 HD2 0.00 0.05 -0.06 -0.04 7.28 7.23 2brdA1 PHE 219 HE2 0.04 -0.00 -0.03 -0.04 7.38 7.34 2brdA1 PHE 219 HZ 0.10 -0.02 0.01 -0.04 7.32 7.37 2brdA1 GLY 220 H 0.26 0.46 -0.34 -0.55 8.43 8.27 2brdA1 GLY 220 HA2 -0.04 0.02 0.40 -0.51 4.01 3.87 2brdA1 GLY 220 HA3 0.06 0.12 0.33 -0.51 4.01 4.01 2brdA1 LEU 221 H 0.15 0.56 -0.22 -0.55 8.37 8.32 2brdA1 LEU 221 HA 0.22 0.02 0.51 -0.75 4.35 4.35 2brdA1 LEU 221 HB2 0.12 0.30 0.22 -0.04 1.64 2.24 2brdA1 LEU 221 HB3 0.07 0.01 0.08 -0.04 1.64 1.76 2brdA1 LEU 221 HG 0.07 -0.04 0.03 -0.04 1.64 1.66 2brdA1 LEU 221 HD13 0.11 -0.00 -0.00 -0.04 0.93 0.99 2brdA1 LEU 221 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 2brdA1 ILE 222 H 0.01 0.52 -0.10 -0.55 8.25 8.13 2brdA1 ILE 222 HA -0.02 0.01 0.51 -0.75 4.18 3.93 2brdA1 ILE 222 HB -0.10 0.11 0.18 -0.04 1.89 2.04 2brdA1 ILE 222 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.38 2brdA1 ILE 222 HG13 0.01 0.13 -0.00 -0.04 1.21 1.31 2brdA1 ILE 222 HG23 -0.10 -0.03 -0.05 -0.04 0.93 0.71 2brdA1 ILE 222 HD13 0.01 -0.03 -0.15 -0.04 0.88 0.66 2brdA1 LEU 223 H -0.16 0.58 -0.18 -0.55 8.37 8.07 2brdA1 LEU 223 HA -0.23 -0.03 0.50 -0.75 4.35 3.83 2brdA1 LEU 223 HB2 -0.56 0.21 0.13 -0.04 1.64 1.38 2brdA1 LEU 223 HB3 -0.09 0.13 0.02 -0.04 1.64 1.66 2brdA1 LEU 223 HG -0.30 -0.04 0.01 -0.04 1.64 1.27 2brdA1 LEU 223 HD13 -0.47 -0.02 -0.05 -0.04 0.93 0.35 2brdA1 LEU 223 HD23 -0.15 -0.00 -0.05 -0.04 0.89 0.65 2brdA1 LEU 224 H 0.12 0.15 -0.42 -0.55 8.37 7.67 2brdA1 LEU 224 HA 0.18 0.09 0.44 -0.75 4.35 4.29 2brdA1 LEU 224 HB2 0.26 0.00 0.06 -0.04 1.64 1.93 2brdA1 LEU 224 HB3 0.20 -0.04 0.28 -0.04 1.64 2.05 2brdA1 LEU 224 HG 0.14 -0.10 -0.02 -0.04 1.64 1.61 2brdA1 LEU 224 HD13 0.07 0.00 -0.18 -0.04 0.93 0.78 2brdA1 LEU 224 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 2brdA1 ARG 225 H 0.02 0.27 -0.30 -0.55 8.46 7.90 2brdA1 ARG 225 HA 0.01 0.00 0.37 -0.75 4.34 3.97 2brdA1 ARG 225 HB2 0.01 -0.04 0.12 -0.04 1.90 1.94 2brdA1 ARG 225 HB3 -0.02 0.13 0.23 -0.04 1.80 2.10 2brdA1 ARG 225 HG2 -0.02 0.04 -0.34 -0.04 1.67 1.31 2brdA1 ARG 225 HG3 -0.01 -0.08 -0.01 -0.04 1.67 1.54 2brdA1 ARG 225 HD2 -0.01 -0.06 0.00 -0.04 3.22 3.11 2brdA1 ARG 225 HD3 -0.03 0.06 0.04 -0.04 3.22 3.25 2brdA1 SER 226 H -0.07 0.36 -0.21 -0.55 8.46 8.00 2brdA1 SER 226 HA -0.07 -0.10 0.34 -0.75 4.49 3.91 2brdA1 SER 226 HB2 -0.14 -0.02 0.12 -0.04 3.95 3.88 2brdA1 SER 226 HB3 -0.20 0.07 0.15 -0.04 3.93 3.91 2brdA1 ARG 227 H -0.12 0.53 -0.19 -0.55 8.46 8.12 2brdA1 ARG 227 HA -0.11 -0.14 0.22 -0.75 4.34 3.56 2brdA1 ARG 227 HB2 -0.11 0.16 0.12 -0.04 1.90 2.04 2brdA1 ARG 227 HB3 -0.14 -0.03 0.06 -0.04 1.80 1.65 2brdA1 ARG 227 HG2 -0.34 -0.08 -0.00 -0.04 1.67 1.21 2brdA1 ARG 227 HG3 -0.43 -0.04 0.01 -0.04 1.67 1.17 2brdA1 ARG 227 HD2 -0.29 -0.07 0.08 -0.04 3.22 2.90 2brdA1 ARG 227 HD3 -0.12 0.12 0.05 -0.04 3.22 3.23