============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. HIS 3 0.900 -29.073 -61.663 27.938 -99.200 -91.000 TYR 7 0.840 -41.217 -52.410 22.934 -99.200 -91.000 PHE 8 1.000 -41.543 -52.728 31.609 -99.200 -91.000 PHE 22 1.000 -48.948 -45.464 23.902 -99.200 -91.000 TYR 27 0.840 -36.581 -50.375 30.915 -99.200 -91.000 PHE 33 1.000 -35.011 -51.411 23.057 -99.200 -91.000 PHE 36 1.000 -45.035 -42.336 20.301 -99.200 -91.000 TRP 51 1.040 -27.444 -51.230 23.229 -99.200 -91.000 TRP6 51 1.020 -29.634 -52.002 22.767 -99.200 -91.000 TYR 59 0.840 -35.660 -49.888 15.042 -99.200 -91.000 TRP 60 1.040 -34.167 -44.894 14.226 -99.200 -91.000 TRP6 60 1.020 -34.445 -45.239 16.559 -99.200 -91.000 PHE 67 1.000 -44.228 -48.113 20.392 -99.200 -91.000 TYR 84 0.840 -65.563 -52.850 27.852 -99.200 -91.000 TYR 85 0.840 -64.063 -51.972 34.992 -99.200 -91.000 HIS 93 0.900 -61.170 -43.880 35.507 -99.200 -91.000 TYR 99 0.840 -46.210 -54.439 24.141 -99.200 -91.000 HIS 113 0.900 -43.839 -62.633 30.511 -99.200 -91.000 TYR 116 0.840 -53.586 -54.643 27.400 -99.200 -91.000 TYR 118 0.840 -59.824 -48.842 33.810 -99.200 -91.000 TYR 123 0.840 -59.674 -55.099 31.361 -99.200 -91.000 TRP 133 1.040 -57.142 -63.919 24.944 -99.200 -91.000 TRP6 133 1.020 -55.434 -62.298 24.619 -99.200 -91.000 TRP 147 1.040 -58.612 -58.423 22.269 -99.200 -91.000 TRP6 147 1.020 -56.984 -57.927 23.924 -99.200 -91.000 TYR 159 0.840 -43.856 -58.513 18.852 -99.200 -91.000 TRP 167 1.040 -37.396 -56.408 15.872 -99.200 -91.000 TRP6 167 1.020 -35.794 -55.237 14.586 -99.200 -91.000 TYR 171 0.840 -33.450 -54.517 19.475 -99.200 -91.000 HIS 188 0.900 -18.853 -50.313 52.263 -99.200 -91.000 HIS 191 0.900 -20.317 -50.701 65.199 -99.200 -91.000 HIS 192 0.900 -23.779 -46.230 60.548 -99.200 -91.000 HIS 197 0.900 -28.261 -49.548 76.702 -99.200 -91.000 TRP 204 1.040 -23.349 -49.497 52.887 -99.200 -91.000 TRP6 204 1.020 -24.821 -47.858 51.987 -99.200 -91.000 PHE 208 1.000 -26.530 -54.207 42.941 -99.200 -91.000 TYR 209 0.840 -27.016 -54.260 33.531 -99.200 -91.000 TRP 217 1.040 -27.050 -57.956 57.892 -99.200 -91.000 TRP6 217 1.020 -24.798 -57.876 58.630 -99.200 -91.000 PHE 241 1.000 -30.258 -51.183 38.444 -99.200 -91.000 TRP 244 1.040 -29.086 -49.068 52.728 -99.200 -91.000 TRP6 244 1.020 -30.535 -49.264 54.600 -99.200 -91.000 TYR 257 0.840 -25.876 -60.055 64.636 -99.200 -91.000 HIS 260 0.900 -24.066 -65.493 54.677 -99.200 -91.000 HIS 263 0.900 -24.856 -59.030 40.400 -99.200 -91.000 TRP 274 1.040 -17.421 -53.064 62.220 -99.200 -91.000 TRP6 274 1.020 -17.157 -52.974 64.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1agbA1 GLY 1 HA2 -0.03 -0.28 0.38 -0.51 4.01 3.57 1agbA1 GLY 1 HA3 -0.02 0.01 0.04 -0.51 4.01 3.54 1agbA1 SER 2 H -0.10 -0.02 0.04 -0.55 8.46 7.84 1agbA1 SER 2 HA -0.19 0.29 1.02 -0.75 4.49 4.85 1agbA1 SER 2 HB2 -0.53 0.04 0.07 -0.04 3.95 3.49 1agbA1 SER 2 HB3 -0.18 0.02 -0.01 -0.04 3.93 3.71 1agbA1 HIS 3 H -0.04 0.36 0.09 -0.55 8.41 8.27 1agbA1 HIS 3 HA 0.03 0.24 1.08 -0.75 4.63 5.23 1agbA1 HIS 3 HB2 0.01 -0.04 -0.09 -0.04 3.26 3.11 1agbA1 HIS 3 HB3 0.03 -0.03 0.01 -0.04 3.20 3.16 1agbA1 HIS 3 HD2 -0.01 -0.00 -0.15 -0.04 6.97 6.76 1agbA1 HIS 3 HE1 0.04 0.19 -0.05 -0.04 7.75 7.89 1agbA1 SER 4 H 0.18 0.22 0.24 -0.55 8.46 8.55 1agbA1 SER 4 HA 0.11 0.19 0.83 -0.75 4.49 4.87 1agbA1 SER 4 HB2 0.08 0.11 0.04 -0.04 3.95 4.15 1agbA1 SER 4 HB3 0.08 0.04 -0.16 -0.04 3.93 3.85 1agbA1 MET 5 H 0.13 0.56 0.38 -0.55 8.47 8.99 1agbA1 MET 5 HA 0.20 0.33 1.05 -0.75 4.52 5.33 1agbA1 MET 5 HB2 0.19 -0.01 0.12 -0.04 2.15 2.40 1agbA1 MET 5 HB3 0.19 -0.09 0.20 -0.04 2.03 2.29 1agbA1 MET 5 HG2 0.21 -0.05 -0.13 -0.04 2.63 2.62 1agbA1 MET 5 HG3 0.30 0.21 0.16 -0.04 2.56 3.18 1agbA1 MET 5 HE3 0.40 0.02 0.01 -0.04 2.10 2.49 1agbA1 ARG 6 H 0.14 0.55 0.31 -0.55 8.46 8.90 1agbA1 ARG 6 HA -0.05 0.27 0.87 -0.75 4.34 4.67 1agbA1 ARG 6 HB2 -0.04 0.00 -0.49 -0.04 1.90 1.34 1agbA1 ARG 6 HB3 -0.04 -0.01 -0.10 -0.04 1.80 1.61 1agbA1 ARG 6 HG2 -0.66 -0.03 -0.18 -0.04 1.67 0.76 1agbA1 ARG 6 HG3 -0.68 0.03 -0.06 -0.04 1.67 0.92 1agbA1 ARG 6 HD2 -0.23 -0.12 -0.39 -0.04 3.22 2.44 1agbA1 ARG 6 HD3 -0.09 0.08 -0.29 -0.04 3.22 2.89 1agbA1 TYR 7 H -0.31 0.59 0.39 -0.55 8.29 8.41 1agbA1 TYR 7 HA -0.04 0.29 1.09 -0.75 4.56 5.14 1agbA1 TYR 7 HB2 -1.28 -0.03 0.16 -0.04 3.06 1.86 1agbA1 TYR 7 HB3 -0.31 0.01 -0.08 -0.04 2.98 2.56 1agbA1 TYR 7 HD2 0.01 0.04 -0.20 -0.04 7.15 6.97 1agbA1 TYR 7 HE2 0.20 -0.01 -0.13 -0.04 6.85 6.87 1agbA1 PHE 8 H 0.30 0.63 0.28 -0.55 8.34 8.99 1agbA1 PHE 8 HA -0.02 0.26 1.03 -0.75 4.62 5.13 1agbA1 PHE 8 HB2 0.02 -0.02 0.24 -0.04 3.15 3.35 1agbA1 PHE 8 HB3 -0.02 0.00 0.08 -0.04 3.06 3.09 1agbA1 PHE 8 HD2 0.00 0.06 -0.07 -0.04 7.28 7.23 1agbA1 PHE 8 HE2 -0.17 0.01 -0.13 -0.04 7.38 7.05 1agbA1 PHE 8 HZ -0.19 0.02 -0.14 -0.04 7.32 6.96 1agbA1 ASP 9 H 0.08 0.71 0.33 -0.55 8.40 8.97 1agbA1 ASP 9 HA -0.09 0.30 1.15 -0.75 4.63 5.23 1agbA1 ASP 9 HB2 0.24 -0.05 0.14 -0.04 2.71 3.00 1agbA1 ASP 9 HB3 0.20 0.04 -0.04 -0.04 2.70 2.86 1agbA1 THR 10 H -0.19 0.72 0.41 -0.55 8.28 8.67 1agbA1 THR 10 HA 0.08 0.18 0.99 -0.75 4.39 4.88 1agbA1 THR 10 HB -0.02 -0.04 0.13 -0.04 4.32 4.35 1agbA1 THR 10 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 1agbA1 ALA 11 H 0.15 0.48 0.27 -0.55 8.40 8.75 1agbA1 ALA 11 HA 0.21 0.38 0.91 -0.75 4.34 5.08 1agbA1 ALA 11 HB3 0.30 -0.01 0.04 -0.04 1.41 1.70 1agbA1 MET 12 H 0.11 0.63 0.21 -0.55 8.47 8.88 1agbA1 MET 12 HA 0.07 0.26 1.08 -0.75 4.52 5.17 1agbA1 MET 12 HB2 0.04 -0.04 0.10 -0.04 2.15 2.21 1agbA1 MET 12 HB3 0.02 0.07 0.02 -0.04 2.03 2.10 1agbA1 MET 12 HG2 0.02 -0.02 -0.10 -0.04 2.63 2.50 1agbA1 MET 12 HG3 0.05 -0.12 -0.54 -0.04 2.56 1.91 1agbA1 MET 12 HE3 0.03 0.02 -0.17 -0.04 2.10 1.93 1agbA1 SER 13 H 0.06 0.55 0.35 -0.55 8.46 8.88 1agbA1 SER 13 HA 0.05 0.09 0.71 -0.75 4.49 4.59 1agbA1 SER 13 HB2 0.06 0.04 0.08 -0.04 3.95 4.09 1agbA1 SER 13 HB3 0.10 0.01 0.10 -0.04 3.93 4.09 1agbA1 ARG 14 H 0.02 0.20 -0.15 -0.55 8.46 7.98 1agbA1 ARG 14 HA -0.01 0.11 0.54 -0.75 4.34 4.23 1agbA1 ARG 14 HB2 0.00 -0.01 0.01 -0.04 1.90 1.86 1agbA1 ARG 14 HB3 0.00 0.05 -0.13 -0.04 1.80 1.67 1agbA1 ARG 14 HG2 0.03 -0.09 -0.28 -0.04 1.67 1.29 1agbA1 ARG 14 HG3 0.02 0.07 -0.21 -0.04 1.67 1.50 1agbA1 ARG 14 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 1agbA1 ARG 14 HD3 0.02 -0.08 -0.09 -0.04 3.22 3.03 1agbA1 PRO 15 HA 0.01 -0.04 0.53 -0.51 4.44 4.43 1agbA1 PRO 15 HB2 -0.00 0.03 0.10 -0.04 2.28 2.37 1agbA1 PRO 15 HB3 0.01 0.09 0.15 -0.04 2.02 2.22 1agbA1 PRO 15 HG2 -0.01 0.12 -0.48 -0.04 2.03 1.63 1agbA1 PRO 15 HG3 0.02 -0.04 -0.06 -0.04 2.03 1.91 1agbA1 PRO 15 HD2 -0.03 0.12 -0.05 -0.04 3.68 3.68 1agbA1 PRO 15 HD3 -0.02 0.03 -0.25 -0.04 3.65 3.37 1agbA1 GLY 16 H 0.01 0.10 0.22 -0.55 8.43 8.22 1agbA1 GLY 16 HA2 0.00 -0.04 0.37 -0.51 4.01 3.84 1agbA1 GLY 16 HA3 0.00 0.17 0.67 -0.51 4.01 4.34 1agbA1 ARG 17 H 0.01 0.52 -0.16 -0.55 8.46 8.28 1agbA1 ARG 17 HA 0.00 0.12 0.80 -0.75 4.34 4.51 1agbA1 ARG 17 HB2 0.00 0.06 0.01 -0.04 1.90 1.93 1agbA1 ARG 17 HB3 0.00 -0.05 0.15 -0.04 1.80 1.87 1agbA1 ARG 17 HG2 -0.00 0.06 -0.13 -0.04 1.67 1.55 1agbA1 ARG 17 HG3 -0.00 0.03 -0.45 -0.04 1.67 1.21 1agbA1 ARG 17 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 1agbA1 ARG 17 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1agbA1 GLY 18 H 0.01 -0.02 -0.06 -0.55 8.43 7.81 1agbA1 GLY 18 HA2 0.01 -0.05 0.30 -0.51 4.01 3.77 1agbA1 GLY 18 HA3 0.02 0.20 0.75 -0.51 4.01 4.46 1agbA1 GLU 19 H 0.02 0.07 0.12 -0.55 8.60 8.27 1agbA1 GLU 19 HA 0.03 0.05 0.48 -0.75 4.29 4.10 1agbA1 GLU 19 HB2 0.04 -0.00 0.10 -0.04 2.09 2.18 1agbA1 GLU 19 HB3 0.04 0.09 0.07 -0.04 1.99 2.14 1agbA1 GLU 19 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 1agbA1 GLU 19 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1agbA1 PRO 20 HA 0.06 0.18 0.60 -0.51 4.44 4.77 1agbA1 PRO 20 HB2 0.10 -0.03 -0.04 -0.04 2.28 2.26 1agbA1 PRO 20 HB3 0.09 0.02 -0.30 -0.04 2.02 1.78 1agbA1 PRO 20 HG2 0.06 0.02 0.07 -0.04 2.03 2.14 1agbA1 PRO 20 HG3 0.06 -0.03 0.09 -0.04 2.03 2.10 1agbA1 PRO 20 HD2 0.05 0.06 0.18 -0.04 3.68 3.93 1agbA1 PRO 20 HD3 0.04 0.08 0.22 -0.04 3.65 3.95 1agbA1 ARG 21 H 0.07 0.35 0.28 -0.55 8.46 8.61 1agbA1 ARG 21 HA 0.11 0.08 0.65 -0.75 4.34 4.42 1agbA1 ARG 21 HB2 0.04 0.09 0.11 -0.04 1.90 2.10 1agbA1 ARG 21 HB3 0.05 -0.04 0.13 -0.04 1.80 1.91 1agbA1 ARG 21 HG2 0.06 -0.01 -0.37 -0.04 1.67 1.30 1agbA1 ARG 21 HG3 0.05 -0.08 0.00 -0.04 1.67 1.61 1agbA1 ARG 21 HD2 0.01 0.06 -0.03 -0.04 3.22 3.21 1agbA1 ARG 21 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 1agbA1 PHE 22 H 0.25 0.10 0.23 -0.55 8.34 8.37 1agbA1 PHE 22 HA 0.11 0.39 1.13 -0.75 4.62 5.49 1agbA1 PHE 22 HB2 0.12 0.06 -0.01 -0.04 3.15 3.29 1agbA1 PHE 22 HB3 0.19 -0.07 0.17 -0.04 3.06 3.32 1agbA1 PHE 22 HD2 0.26 -0.03 -0.16 -0.04 7.28 7.31 1agbA1 PHE 22 HE2 0.14 -0.04 -0.17 -0.04 7.38 7.28 1agbA1 PHE 22 HZ 0.28 -0.05 -0.18 -0.04 7.32 7.34 1agbA1 ILE 23 H -0.33 0.67 0.39 -0.55 8.25 8.43 1agbA1 ILE 23 HA -0.11 0.31 1.11 -0.75 4.18 4.74 1agbA1 ILE 23 HB -0.06 -0.08 0.04 -0.04 1.89 1.74 1agbA1 ILE 23 HG12 -0.10 -0.02 -0.18 -0.04 1.49 1.16 1agbA1 ILE 23 HG13 -0.08 0.18 0.15 -0.04 1.21 1.41 1agbA1 ILE 23 HG23 -0.07 0.01 0.06 -0.04 0.93 0.88 1agbA1 ILE 23 HD13 -0.06 -0.01 -0.04 -0.04 0.88 0.73 1agbA1 SER 24 H -0.15 0.63 0.35 -0.55 8.46 8.74 1agbA1 SER 24 HA -0.16 0.30 1.05 -0.75 4.49 4.93 1agbA1 SER 24 HB2 -0.27 0.00 -0.12 -0.04 3.95 3.52 1agbA1 SER 24 HB3 -0.53 -0.04 0.09 -0.04 3.93 3.41 1agbA1 VAL 25 H 0.05 0.57 0.29 -0.55 8.24 8.60 1agbA1 VAL 25 HA -0.10 0.24 1.10 -0.75 4.13 4.62 1agbA1 VAL 25 HB -0.04 0.07 0.13 -0.04 2.12 2.24 1agbA1 VAL 25 HG13 -0.05 -0.02 -0.01 -0.04 0.97 0.85 1agbA1 VAL 25 HG23 0.19 0.01 0.12 -0.04 0.95 1.22 1agbA1 GLY 26 H -0.31 0.49 0.28 -0.55 8.43 8.35 1agbA1 GLY 26 HA2 -0.35 0.26 1.09 -0.51 4.01 4.50 1agbA1 GLY 26 HA3 -0.79 -0.04 0.32 -0.51 4.01 3.00 1agbA1 TYR 27 H 0.20 0.60 0.38 -0.55 8.29 8.92 1agbA1 TYR 27 HA 0.36 0.18 0.93 -0.75 4.56 5.28 1agbA1 TYR 27 HB2 0.30 -0.00 0.03 -0.04 3.06 3.35 1agbA1 TYR 27 HB3 0.24 0.19 -0.23 -0.04 2.98 3.14 1agbA1 TYR 27 HD2 0.17 0.01 -0.44 -0.04 7.15 6.84 1agbA1 TYR 27 HE2 -0.03 0.02 -0.16 -0.04 6.85 6.63 1agbA1 VAL 28 H 0.47 0.72 0.15 -0.55 8.24 9.03 1agbA1 VAL 28 HA 0.23 0.23 0.90 -0.75 4.13 4.73 1agbA1 VAL 28 HB 0.20 0.01 0.18 -0.04 2.12 2.46 1agbA1 VAL 28 HG13 -0.01 0.00 -0.02 -0.04 0.97 0.90 1agbA1 VAL 28 HG23 -0.06 -0.03 -0.07 -0.04 0.95 0.75 1agbA1 ASP 29 H 0.21 0.49 0.16 -0.55 8.40 8.71 1agbA1 ASP 29 HA 0.14 0.02 0.33 -0.75 4.63 4.38 1agbA1 ASP 29 HB2 0.29 0.16 0.03 -0.04 2.71 3.14 1agbA1 ASP 29 HB3 0.13 -0.04 0.23 -0.04 2.70 2.98 1agbA1 ASP 30 H 0.21 0.17 0.22 -0.55 8.40 8.46 1agbA1 ASP 30 HA 0.25 0.18 0.80 -0.75 4.63 5.11 1agbA1 ASP 30 HB2 0.06 0.03 0.20 -0.04 2.71 2.96 1agbA1 ASP 30 HB3 0.29 0.04 0.24 -0.04 2.70 3.23 1agbA1 THR 31 H 0.45 0.49 -0.35 -0.55 8.28 8.32 1agbA1 THR 31 HA 0.29 0.14 0.92 -0.75 4.39 4.98 1agbA1 THR 31 HB 0.39 0.13 0.22 -0.04 4.32 5.02 1agbA1 THR 31 HG23 0.37 -0.01 -0.11 -0.04 1.22 1.43 1agbA1 GLN 32 H -0.08 0.15 0.12 -0.55 8.47 8.12 1agbA1 GLN 32 HA -0.74 0.13 0.61 -0.75 4.36 3.60 1agbA1 GLN 32 HB2 -0.77 -0.02 0.08 -0.04 2.15 1.40 1agbA1 GLN 32 HB3 -0.28 0.03 0.10 -0.04 2.02 1.82 1agbA1 GLN 32 HG2 -0.39 -0.07 0.05 -0.04 2.40 1.95 1agbA1 GLN 32 HG3 -0.69 -0.00 0.05 -0.04 2.39 1.71 1agbA1 GLN 32 HE21 -0.11 -0.02 -0.01 -0.04 6.97 6.79 1agbA1 GLN 32 HE22 -0.19 0.00 0.00 -0.04 7.69 7.47 1agbA1 PHE 33 H -0.35 0.55 0.37 -0.55 8.34 8.35 1agbA1 PHE 33 HA -0.36 0.16 0.77 -0.75 4.62 4.43 1agbA1 PHE 33 HB2 -0.94 -0.11 0.06 -0.04 3.15 2.13 1agbA1 PHE 33 HB3 -0.29 0.09 -0.20 -0.04 3.06 2.62 1agbA1 PHE 33 HD2 -0.16 0.01 -0.21 -0.04 7.28 6.87 1agbA1 PHE 33 HE2 -0.07 0.05 -0.24 -0.04 7.38 7.07 1agbA1 PHE 33 HZ 0.05 -0.02 -0.13 -0.04 7.32 7.18 1agbA1 VAL 34 H -0.67 0.28 0.32 -0.55 8.24 7.62 1agbA1 VAL 34 HA -0.13 0.30 0.49 -0.75 4.13 4.04 1agbA1 VAL 34 HB -0.04 0.04 0.06 -0.04 2.12 2.13 1agbA1 VAL 34 HG13 0.11 0.00 -0.18 -0.04 0.97 0.86 1agbA1 VAL 34 HG23 -0.59 -0.04 -0.09 -0.04 0.95 0.20 1agbA1 ARG 35 H -0.05 0.47 0.32 -0.55 8.46 8.65 1agbA1 ARG 35 HA -0.12 0.23 0.76 -0.75 4.34 4.46 1agbA1 ARG 35 HB2 -0.10 -0.01 0.14 -0.04 1.90 1.89 1agbA1 ARG 35 HB3 -0.12 0.00 -0.12 -0.04 1.80 1.52 1agbA1 ARG 35 HG2 -0.09 0.05 -0.04 -0.04 1.67 1.55 1agbA1 ARG 35 HG3 -0.08 -0.01 -0.25 -0.04 1.67 1.28 1agbA1 ARG 35 HD2 -0.09 -0.02 -0.12 -0.04 3.22 2.95 1agbA1 ARG 35 HD3 -0.09 0.01 -0.05 -0.04 3.22 3.05 1agbA1 PHE 36 H -0.05 0.44 0.30 -0.55 8.34 8.48 1agbA1 PHE 36 HA -0.06 0.23 0.56 -0.75 4.62 4.59 1agbA1 PHE 36 HB2 -0.23 0.02 0.04 -0.04 3.15 2.93 1agbA1 PHE 36 HB3 -0.39 -0.05 0.12 -0.04 3.06 2.71 1agbA1 PHE 36 HD2 0.14 -0.05 -0.40 -0.04 7.28 6.92 1agbA1 PHE 36 HE2 0.24 0.03 -0.24 -0.04 7.38 7.36 1agbA1 PHE 36 HZ 0.13 0.02 -0.20 -0.04 7.32 7.23 1agbA1 ASP 37 H -0.64 0.30 0.15 -0.55 8.40 7.67 1agbA1 ASP 37 HA -0.06 0.26 1.00 -0.75 4.63 5.08 1agbA1 ASP 37 HB2 -0.12 0.04 -0.11 -0.04 2.71 2.48 1agbA1 ASP 37 HB3 -0.17 -0.02 0.10 -0.04 2.70 2.57 1agbA1 SER 38 H 0.10 0.64 0.33 -0.55 8.46 8.98 1agbA1 SER 38 HA -0.06 0.11 0.59 -0.75 4.49 4.37 1agbA1 SER 38 HB2 0.15 0.05 0.15 -0.04 3.95 4.26 1agbA1 SER 38 HB3 0.38 0.03 0.20 -0.04 3.93 4.49 1agbA1 ASP 39 H -0.03 -0.01 -0.21 -0.55 8.40 7.60 1agbA1 ASP 39 HA -0.01 0.22 0.69 -0.75 4.63 4.77 1agbA1 ASP 39 HB2 -0.02 -0.08 0.01 -0.04 2.71 2.59 1agbA1 ASP 39 HB3 -0.02 0.02 0.05 -0.04 2.70 2.71 1agbA1 ALA 40 H -0.12 0.26 -0.44 -0.55 8.40 7.54 1agbA1 ALA 40 HA -0.07 0.05 0.53 -0.75 4.34 4.09 1agbA1 ALA 40 HB3 -0.14 -0.00 -0.03 -0.04 1.41 1.19 1agbA1 ALA 41 H -0.05 0.09 0.08 -0.55 8.40 7.97 1agbA1 ALA 41 HA -0.03 0.08 0.30 -0.75 4.34 3.93 1agbA1 ALA 41 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 1agbA1 SER 42 H -0.06 0.03 -0.42 -0.55 8.46 7.46 1agbA1 SER 42 HA -0.02 0.22 0.67 -0.75 4.49 4.60 1agbA1 SER 42 HB2 -0.01 0.02 0.01 -0.04 3.95 3.93 1agbA1 SER 42 HB3 -0.02 0.03 -0.03 -0.04 3.93 3.87 1agbA1 PRO 43 HA -0.29 -0.04 0.59 -0.51 4.44 4.18 1agbA1 PRO 43 HB2 -0.32 -0.07 -0.00 -0.04 2.28 1.85 1agbA1 PRO 43 HB3 -0.34 0.20 0.23 -0.04 2.02 2.07 1agbA1 PRO 43 HG2 0.04 -0.05 0.12 -0.04 2.03 2.10 1agbA1 PRO 43 HG3 0.00 0.09 0.13 -0.04 2.03 2.21 1agbA1 PRO 43 HD2 -0.02 0.07 0.09 -0.04 3.68 3.78 1agbA1 PRO 43 HD3 -0.06 0.53 -0.05 -0.04 3.65 4.03 1agbA1 ARG 44 H -0.18 0.30 0.32 -0.55 8.46 8.34 1agbA1 ARG 44 HA 0.25 0.04 0.55 -0.75 4.34 4.43 1agbA1 ARG 44 HB2 0.11 0.02 0.08 -0.04 1.90 2.07 1agbA1 ARG 44 HB3 0.06 0.06 -0.10 -0.04 1.80 1.78 1agbA1 ARG 44 HG2 -0.05 0.19 0.01 -0.04 1.67 1.79 1agbA1 ARG 44 HG3 -0.02 -0.03 -0.21 -0.04 1.67 1.37 1agbA1 ARG 44 HD2 -0.05 0.01 -0.05 -0.04 3.22 3.09 1agbA1 ARG 44 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.08 1agbA1 GLU 45 H 0.34 0.11 0.16 -0.55 8.60 8.66 1agbA1 GLU 45 HA 0.29 0.19 0.75 -0.75 4.29 4.76 1agbA1 GLU 45 HB2 0.35 0.01 -0.11 -0.04 2.09 2.30 1agbA1 GLU 45 HB3 0.44 0.03 0.13 -0.04 1.99 2.54 1agbA1 GLU 45 HG2 0.16 -0.04 -0.08 -0.04 2.34 2.34 1agbA1 GLU 45 HG3 0.44 0.05 -0.13 -0.04 2.34 2.65 1agbA1 GLU 46 H 0.10 0.51 0.37 -0.55 8.60 9.04 1agbA1 GLU 46 HA -0.26 0.20 0.83 -0.75 4.29 4.30 1agbA1 GLU 46 HB2 -0.19 0.06 0.03 -0.04 2.09 1.95 1agbA1 GLU 46 HB3 -0.14 0.01 -0.09 -0.04 1.99 1.73 1agbA1 GLU 46 HG2 -0.06 0.10 0.07 -0.04 2.34 2.41 1agbA1 GLU 46 HG3 -0.09 -0.01 -0.03 -0.04 2.34 2.17 1agbA1 PRO 47 HA 0.10 0.19 0.52 -0.51 4.44 4.75 1agbA1 PRO 47 HB2 -0.10 0.01 -0.01 -0.04 2.28 2.14 1agbA1 PRO 47 HB3 0.12 0.03 0.03 -0.04 2.02 2.17 1agbA1 PRO 47 HG2 -0.25 0.02 0.06 -0.04 2.03 1.82 1agbA1 PRO 47 HG3 -0.40 0.07 0.06 -0.04 2.03 1.71 1agbA1 PRO 47 HD2 -0.58 0.09 0.23 -0.04 3.68 3.38 1agbA1 PRO 47 HD3 -1.66 0.15 0.14 -0.04 3.65 2.24 1agbA1 ARG 48 H -0.14 0.35 0.17 -0.55 8.46 8.29 1agbA1 ARG 48 HA -0.13 0.14 0.56 -0.75 4.34 4.16 1agbA1 ARG 48 HB2 -0.19 -0.11 -0.43 -0.04 1.90 1.13 1agbA1 ARG 48 HB3 -0.15 0.00 -0.01 -0.04 1.80 1.60 1agbA1 ARG 48 HG2 -0.12 0.12 -0.68 -0.04 1.67 0.95 1agbA1 ARG 48 HG3 -0.15 -0.06 -0.40 -0.04 1.67 1.01 1agbA1 ARG 48 HD2 -0.11 0.20 0.01 -0.04 3.22 3.28 1agbA1 ARG 48 HD3 -0.10 -0.05 -0.15 -0.04 3.22 2.88 1agbA1 ALA 49 H -0.25 0.12 0.20 -0.55 8.40 7.92 1agbA1 ALA 49 HA -0.26 0.24 0.74 -0.75 4.34 4.30 1agbA1 ALA 49 HB3 -0.88 0.08 0.11 -0.04 1.41 0.68 1agbA1 PRO 50 HA -0.10 0.09 0.45 -0.51 4.44 4.37 1agbA1 PRO 50 HB2 0.05 0.04 0.07 -0.04 2.28 2.39 1agbA1 PRO 50 HB3 -0.01 0.05 0.09 -0.04 2.02 2.12 1agbA1 PRO 50 HG2 -0.00 0.09 0.08 -0.04 2.03 2.15 1agbA1 PRO 50 HG3 -0.06 0.06 0.05 -0.04 2.03 2.05 1agbA1 PRO 50 HD2 -0.08 0.11 0.22 -0.04 3.68 3.89 1agbA1 PRO 50 HD3 -0.12 0.23 0.21 -0.04 3.65 3.92 1agbA1 TRP 51 H -0.35 0.15 -0.13 -0.55 7.97 7.09 1agbA1 TRP 51 HA 0.02 0.13 0.45 -0.75 4.62 4.48 1agbA1 TRP 51 HB2 -0.00 0.03 -0.17 -0.04 3.23 3.04 1agbA1 TRP 51 HB3 -0.00 0.07 0.06 -0.04 3.23 3.32 1agbA1 TRP 51 HD1 -0.02 0.00 0.07 -0.04 7.22 7.24 1agbA1 TRP 51 HE1 -0.02 0.06 0.01 -0.04 10.20 10.22 1agbA1 TRP 51 HE3 -0.11 -0.01 -0.41 -0.04 7.59 7.02 1agbA1 TRP 51 HZ2 -0.05 0.08 -0.09 -0.04 7.44 7.34 1agbA1 TRP 51 HZ3 -1.08 -0.04 -0.10 -0.04 7.13 5.86 1agbA1 TRP 51 HH2 -1.01 -0.02 -0.12 -0.04 7.19 6.00 1agbA1 ILE 52 H -0.52 0.31 -0.34 -0.55 8.25 7.15 1agbA1 ILE 52 HA 0.04 0.13 0.67 -0.75 4.18 4.26 1agbA1 ILE 52 HB -0.65 -0.04 0.06 -0.04 1.89 1.21 1agbA1 ILE 52 HG12 0.08 0.03 -0.03 -0.04 1.49 1.53 1agbA1 ILE 52 HG13 -0.17 -0.02 0.09 -0.04 1.21 1.07 1agbA1 ILE 52 HG23 0.07 0.15 0.05 -0.04 0.93 1.16 1agbA1 ILE 52 HD13 -0.36 -0.01 -0.02 -0.04 0.88 0.45 1agbA1 GLU 53 H 0.00 0.33 -0.19 -0.55 8.60 8.20 1agbA1 GLU 53 HA 0.23 0.05 0.32 -0.75 4.29 4.14 1agbA1 GLU 53 HB2 0.01 0.28 0.21 -0.04 2.09 2.56 1agbA1 GLU 53 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 1agbA1 GLU 53 HG2 -0.09 -0.00 0.05 -0.04 2.34 2.26 1agbA1 GLU 53 HG3 -0.06 -0.04 0.04 -0.04 2.34 2.24 1agbA1 GLN 54 H 0.12 0.15 -0.33 -0.55 8.47 7.87 1agbA1 GLN 54 HA 0.11 0.06 0.42 -0.75 4.36 4.19 1agbA1 GLN 54 HB2 0.09 -0.05 0.04 -0.04 2.15 2.19 1agbA1 GLN 54 HB3 0.10 -0.01 0.07 -0.04 2.02 2.13 1agbA1 GLN 54 HG2 0.14 0.12 -0.05 -0.04 2.40 2.57 1agbA1 GLN 54 HG3 0.12 -0.04 -0.18 -0.04 2.39 2.24 1agbA1 GLN 54 HE21 0.13 0.00 0.10 -0.04 6.97 7.16 1agbA1 GLN 54 HE22 0.20 0.12 0.12 -0.04 7.69 8.08 1agbA1 GLU 55 H 0.13 0.28 -0.41 -0.55 8.60 8.05 1agbA1 GLU 55 HA 0.00 -0.10 0.39 -0.75 4.29 3.83 1agbA1 GLU 55 HB2 -0.22 0.34 0.18 -0.04 2.09 2.35 1agbA1 GLU 55 HB3 -0.53 -0.00 -0.01 -0.04 1.99 1.41 1agbA1 GLU 55 HG2 -1.85 -0.01 0.02 -0.04 2.34 0.46 1agbA1 GLU 55 HG3 -0.90 -0.12 0.03 -0.04 2.34 1.31 1agbA1 GLY 56 H 0.09 -0.01 0.17 -0.55 8.43 8.13 1agbA1 GLY 56 HA2 0.21 0.24 0.42 -0.51 4.01 4.37 1agbA1 GLY 56 HA3 0.16 -0.07 0.40 -0.51 4.01 4.00 1agbA1 PRO 57 HA 0.36 0.16 0.44 -0.51 4.44 4.88 1agbA1 PRO 57 HB2 0.13 -0.01 0.09 -0.04 2.28 2.45 1agbA1 PRO 57 HB3 0.14 0.08 0.12 -0.04 2.02 2.32 1agbA1 PRO 57 HG2 0.11 0.06 0.12 -0.04 2.03 2.28 1agbA1 PRO 57 HG3 0.14 0.13 0.13 -0.04 2.03 2.38 1agbA1 PRO 57 HD2 0.14 0.01 0.24 -0.04 3.68 4.03 1agbA1 PRO 57 HD3 0.15 0.21 0.28 -0.04 3.65 4.26 1agbA1 GLU 58 H 0.15 0.18 -0.01 -0.55 8.60 8.37 1agbA1 GLU 58 HA 0.11 0.08 0.44 -0.75 4.29 4.16 1agbA1 GLU 58 HB2 0.10 0.04 0.03 -0.04 2.09 2.22 1agbA1 GLU 58 HB3 0.10 0.05 0.11 -0.04 1.99 2.21 1agbA1 GLU 58 HG2 0.13 -0.02 0.08 -0.04 2.34 2.49 1agbA1 GLU 58 HG3 0.15 -0.05 -0.03 -0.04 2.34 2.38 1agbA1 TYR 59 H 0.19 0.14 -0.45 -0.55 8.29 7.62 1agbA1 TYR 59 HA -0.06 0.02 0.32 -0.75 4.56 4.09 1agbA1 TYR 59 HB2 -0.09 -0.08 0.04 -0.04 3.06 2.89 1agbA1 TYR 59 HB3 -0.42 0.30 -0.04 -0.04 2.98 2.78 1agbA1 TYR 59 HD2 -1.28 0.04 -0.18 -0.04 7.15 5.69 1agbA1 TYR 59 HE2 -1.38 0.01 -0.08 -0.04 6.85 5.36 1agbA1 TRP 60 H 0.21 0.37 -0.21 -0.55 7.97 7.79 1agbA1 TRP 60 HA 0.06 0.06 0.54 -0.75 4.62 4.52 1agbA1 TRP 60 HB2 0.11 0.06 0.17 -0.04 3.23 3.53 1agbA1 TRP 60 HB3 0.09 0.03 0.08 -0.04 3.23 3.38 1agbA1 TRP 60 HD1 0.13 0.03 -0.16 -0.04 7.22 7.18 1agbA1 TRP 60 HE1 0.06 0.37 -0.06 -0.04 10.20 10.53 1agbA1 TRP 60 HE3 0.11 0.04 -0.04 -0.04 7.59 7.66 1agbA1 TRP 60 HZ2 -0.02 0.16 -0.15 -0.04 7.44 7.39 1agbA1 TRP 60 HZ3 0.08 -0.11 -0.41 -0.04 7.13 6.65 1agbA1 TRP 60 HH2 0.01 -0.05 -0.11 -0.04 7.19 7.00 1agbA1 ASP 61 H 0.21 0.52 -0.04 -0.55 8.40 8.54 1agbA1 ASP 61 HA 0.14 0.06 0.45 -0.75 4.63 4.52 1agbA1 ASP 61 HB2 0.10 0.02 0.18 -0.04 2.71 2.97 1agbA1 ASP 61 HB3 0.08 -0.03 0.03 -0.04 2.70 2.73 1agbA1 ARG 62 H 0.02 0.61 -0.07 -0.55 8.46 8.47 1agbA1 ARG 62 HA -0.01 0.01 0.41 -0.75 4.34 3.99 1agbA1 ARG 62 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 1agbA1 ARG 62 HB3 -0.07 0.11 0.17 -0.04 1.80 1.96 1agbA1 ARG 62 HG2 -0.08 -0.01 -0.20 -0.04 1.67 1.33 1agbA1 ARG 62 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.59 1agbA1 ARG 62 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.17 1agbA1 ARG 62 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 1agbA1 ASN 63 H -0.20 0.53 -0.18 -0.55 8.53 8.13 1agbA1 ASN 63 HA -0.16 -0.01 0.33 -0.75 4.76 4.16 1agbA1 ASN 63 HB2 -0.33 0.18 0.12 -0.04 2.88 2.81 1agbA1 ASN 63 HB3 0.03 -0.05 0.01 -0.04 2.79 2.73 1agbA1 ASN 63 HD21 -1.02 -0.08 -0.00 -0.04 7.03 5.89 1agbA1 ASN 63 HD22 -1.44 0.46 0.12 -0.04 7.74 6.84 1agbA1 THR 64 H 0.09 0.45 -0.35 -0.55 8.28 7.92 1agbA1 THR 64 HA 0.28 -0.03 0.53 -0.75 4.39 4.41 1agbA1 THR 64 HB 0.14 0.15 0.28 -0.04 4.32 4.85 1agbA1 THR 64 HG23 0.22 -0.00 -0.01 -0.04 1.22 1.38 1agbA1 GLN 65 H 0.03 0.58 0.00 -0.55 8.47 8.54 1agbA1 GLN 65 HA 0.02 0.01 0.33 -0.75 4.36 3.96 1agbA1 GLN 65 HB2 -0.03 0.10 0.16 -0.04 2.15 2.33 1agbA1 GLN 65 HB3 -0.02 -0.06 0.06 -0.04 2.02 1.95 1agbA1 GLN 65 HG2 0.02 0.19 0.07 -0.04 2.40 2.64 1agbA1 GLN 65 HG3 0.01 -0.05 0.03 -0.04 2.39 2.34 1agbA1 GLN 65 HE21 0.07 0.00 0.02 -0.04 6.97 7.02 1agbA1 GLN 65 HE22 0.06 0.03 0.07 -0.04 7.69 7.80 1agbA1 ILE 66 H -0.12 0.56 -0.16 -0.55 8.25 7.99 1agbA1 ILE 66 HA -0.23 -0.01 0.36 -0.75 4.18 3.54 1agbA1 ILE 66 HB -0.37 0.10 0.11 -0.04 1.89 1.69 1agbA1 ILE 66 HG12 -0.19 -0.06 0.01 -0.04 1.49 1.21 1agbA1 ILE 66 HG13 -0.15 0.21 0.03 -0.04 1.21 1.25 1agbA1 ILE 66 HG23 -0.69 -0.02 -0.15 -0.04 0.93 0.03 1agbA1 ILE 66 HD13 -0.18 -0.02 -0.08 -0.04 0.88 0.56 1agbA1 PHE 67 H -0.18 0.52 -0.26 -0.55 8.34 7.87 1agbA1 PHE 67 HA -0.33 0.01 0.53 -0.75 4.62 4.08 1agbA1 PHE 67 HB2 -0.83 0.14 0.09 -0.04 3.15 2.51 1agbA1 PHE 67 HB3 -1.52 -0.06 -0.04 -0.04 3.06 1.41 1agbA1 PHE 67 HD2 0.02 0.12 -0.04 -0.04 7.28 7.35 1agbA1 PHE 67 HE2 -0.03 -0.02 -0.11 -0.04 7.38 7.18 1agbA1 PHE 67 HZ -0.61 -0.02 -0.14 -0.04 7.32 6.50 1agbA1 LYS 68 H -0.12 0.49 -0.19 -0.55 8.42 8.05 1agbA1 LYS 68 HA 0.08 0.06 0.45 -0.75 4.32 4.16 1agbA1 LYS 68 HB2 0.02 0.09 0.18 -0.04 1.87 2.12 1agbA1 LYS 68 HB3 0.04 -0.05 0.01 -0.04 1.79 1.75 1agbA1 LYS 68 HG2 0.25 -0.02 0.02 -0.04 1.46 1.67 1agbA1 LYS 68 HG3 0.29 0.09 -0.04 -0.04 1.46 1.75 1agbA1 LYS 68 HD2 0.12 -0.03 -0.08 -0.04 1.69 1.65 1agbA1 LYS 68 HD3 0.07 -0.05 -0.01 -0.04 1.68 1.65 1agbA1 LYS 68 HE2 0.08 -0.05 0.00 -0.04 2.99 2.98 1agbA1 LYS 68 HE3 0.13 -0.01 0.02 -0.04 2.99 3.08 1agbA1 THR 69 H -0.13 0.59 -0.06 -0.55 8.28 8.14 1agbA1 THR 69 HA -0.09 0.01 0.46 -0.75 4.39 4.02 1agbA1 THR 69 HB -0.10 -0.06 0.08 -0.04 4.32 4.20 1agbA1 THR 69 HG23 -0.07 0.06 0.06 -0.04 1.22 1.23 1agbA1 ASN 70 H -0.27 0.55 -0.15 -0.55 8.53 8.11 1agbA1 ASN 70 HA -0.22 -0.04 0.29 -0.75 4.76 4.03 1agbA1 ASN 70 HB2 -0.28 0.09 0.03 -0.04 2.88 2.68 1agbA1 ASN 70 HB3 -0.23 -0.06 -0.08 -0.04 2.79 2.39 1agbA1 ASN 70 HD21 -0.49 -0.05 -0.11 -0.04 7.03 6.34 1agbA1 ASN 70 HD22 -0.31 -0.02 -0.12 -0.04 7.74 7.25 1agbA1 THR 71 H -0.38 0.41 -0.59 -0.55 8.28 7.17 1agbA1 THR 71 HA -0.90 -0.00 0.47 -0.75 4.39 3.20 1agbA1 THR 71 HB -0.05 0.22 0.18 -0.04 4.32 4.63 1agbA1 THR 71 HG23 0.10 -0.03 -0.04 -0.04 1.22 1.20 1agbA1 GLN 72 H -0.13 0.41 -0.05 -0.55 8.47 8.16 1agbA1 GLN 72 HA -0.04 0.03 0.47 -0.75 4.36 4.07 1agbA1 GLN 72 HB2 -0.07 0.14 0.26 -0.04 2.15 2.44 1agbA1 GLN 72 HB3 -0.04 -0.05 0.03 -0.04 2.02 1.91 1agbA1 GLN 72 HG2 -0.02 0.09 0.07 -0.04 2.40 2.49 1agbA1 GLN 72 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 1agbA1 GLN 72 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.94 1agbA1 GLN 72 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.64 1agbA1 THR 73 H -0.11 0.65 0.00 -0.55 8.28 8.27 1agbA1 THR 73 HA -0.03 -0.01 0.33 -0.75 4.39 3.92 1agbA1 THR 73 HB -0.10 0.10 0.09 -0.04 4.32 4.37 1agbA1 THR 73 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 1agbA1 ASP 74 H -0.12 0.59 -0.30 -0.55 8.40 8.02 1agbA1 ASP 74 HA 0.07 -0.01 0.46 -0.75 4.63 4.39 1agbA1 ASP 74 HB2 -0.02 0.18 0.06 -0.04 2.71 2.88 1agbA1 ASP 74 HB3 0.20 -0.05 -0.02 -0.04 2.70 2.78 1agbA1 ARG 75 H -0.02 0.45 -0.32 -0.55 8.46 8.01 1agbA1 ARG 75 HA 0.04 0.04 0.58 -0.75 4.34 4.25 1agbA1 ARG 75 HB2 -0.01 0.15 0.27 -0.04 1.90 2.27 1agbA1 ARG 75 HB3 0.01 -0.08 0.07 -0.04 1.80 1.76 1agbA1 ARG 75 HG2 0.06 -0.07 0.06 -0.04 1.67 1.68 1agbA1 ARG 75 HG3 0.04 0.11 0.03 -0.04 1.67 1.81 1agbA1 ARG 75 HD2 0.01 -0.01 -0.14 -0.04 3.22 3.04 1agbA1 ARG 75 HD3 0.03 -0.10 0.02 -0.04 3.22 3.13 1agbA1 GLU 76 H -0.02 0.64 0.02 -0.55 8.60 8.69 1agbA1 GLU 76 HA -0.03 0.01 0.38 -0.75 4.29 3.90 1agbA1 GLU 76 HB2 -0.02 0.12 0.13 -0.04 2.09 2.27 1agbA1 GLU 76 HB3 -0.03 -0.06 0.05 -0.04 1.99 1.92 1agbA1 GLU 76 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 1agbA1 GLU 76 HG3 -0.02 0.29 0.05 -0.04 2.34 2.62 1agbA1 SER 77 H -0.01 0.48 -0.24 -0.55 8.46 8.14 1agbA1 SER 77 HA -0.10 -0.02 0.37 -0.75 4.49 3.99 1agbA1 SER 77 HB2 0.02 0.11 0.06 -0.04 3.95 4.11 1agbA1 SER 77 HB3 -0.07 -0.08 -0.01 -0.04 3.93 3.74 1agbA1 LEU 78 H 0.00 0.46 -0.40 -0.55 8.37 7.89 1agbA1 LEU 78 HA -0.01 -0.01 0.45 -0.75 4.35 4.02 1agbA1 LEU 78 HB2 0.05 0.18 0.16 -0.04 1.64 1.99 1agbA1 LEU 78 HB3 0.09 -0.05 -0.08 -0.04 1.64 1.56 1agbA1 LEU 78 HG 0.12 0.09 0.01 -0.04 1.64 1.82 1agbA1 LEU 78 HD13 0.12 -0.02 -0.18 -0.04 0.93 0.81 1agbA1 LEU 78 HD23 0.23 -0.03 -0.15 -0.04 0.89 0.91 1agbA1 ARG 79 H -0.04 0.46 -0.21 -0.55 8.46 8.11 1agbA1 ARG 79 HA -0.04 0.04 0.43 -0.75 4.34 4.02 1agbA1 ARG 79 HB2 -0.05 0.15 0.22 -0.04 1.90 2.18 1agbA1 ARG 79 HB3 -0.08 -0.02 -0.02 -0.04 1.80 1.64 1agbA1 ARG 79 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.63 1agbA1 ARG 79 HG3 -0.01 0.04 0.02 -0.04 1.67 1.67 1agbA1 ARG 79 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1agbA1 ARG 79 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.14 1agbA1 ASN 80 H -0.18 0.61 -0.04 -0.55 8.53 8.38 1agbA1 ASN 80 HA -0.37 0.00 0.36 -0.75 4.76 4.00 1agbA1 ASN 80 HB2 -0.32 0.10 0.15 -0.04 2.88 2.77 1agbA1 ASN 80 HB3 -0.70 -0.06 0.00 -0.04 2.79 1.99 1agbA1 ASN 80 HD21 -0.05 -0.02 -0.05 -0.04 7.03 6.86 1agbA1 ASN 80 HD22 -0.08 -0.03 -0.05 -0.04 7.74 7.53 1agbA1 LEU 81 H -0.37 0.60 -0.25 -0.55 8.37 7.80 1agbA1 LEU 81 HA -0.54 -0.06 0.30 -0.75 4.35 3.29 1agbA1 LEU 81 HB2 -0.44 0.17 0.12 -0.04 1.64 1.46 1agbA1 LEU 81 HB3 -0.92 -0.02 -0.06 -0.04 1.64 0.60 1agbA1 LEU 81 HG -0.33 -0.08 -0.02 -0.04 1.64 1.16 1agbA1 LEU 81 HD13 -0.33 0.02 -0.05 -0.04 0.93 0.53 1agbA1 LEU 81 HD23 -1.11 -0.01 -0.06 -0.04 0.89 -0.33 1agbA1 ARG 82 H -0.17 0.46 -0.40 -0.55 8.46 7.80 1agbA1 ARG 82 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 1agbA1 ARG 82 HB2 -0.01 0.16 0.15 -0.04 1.90 2.16 1agbA1 ARG 82 HB3 -0.03 0.04 0.02 -0.04 1.80 1.79 1agbA1 ARG 82 HG2 0.05 0.02 -0.17 -0.04 1.67 1.52 1agbA1 ARG 82 HG3 0.08 -0.04 -0.08 -0.04 1.67 1.59 1agbA1 ARG 82 HD2 0.09 0.08 -0.27 -0.04 3.22 3.07 1agbA1 ARG 82 HD3 0.07 -0.01 -0.07 -0.04 3.22 3.17 1agbA1 GLY 83 H -0.19 0.45 -0.16 -0.55 8.43 7.98 1agbA1 GLY 83 HA2 -0.03 0.03 0.45 -0.51 4.01 3.95 1agbA1 GLY 83 HA3 -0.11 0.05 0.35 -0.51 4.01 3.78 1agbA1 TYR 84 H -0.35 0.55 0.01 -0.55 8.29 7.95 1agbA1 TYR 84 HA -0.18 -0.01 0.29 -0.75 4.56 3.91 1agbA1 TYR 84 HB2 -0.38 0.12 0.03 -0.04 3.06 2.79 1agbA1 TYR 84 HB3 -0.45 -0.16 0.06 -0.04 2.98 2.39 1agbA1 TYR 84 HD2 -0.15 -0.04 -0.06 -0.04 7.15 6.86 1agbA1 TYR 84 HE2 -0.15 -0.02 -0.07 -0.04 6.85 6.57 1agbA1 TYR 85 H 0.09 0.35 -0.57 -0.55 8.29 7.60 1agbA1 TYR 85 HA 0.04 0.14 0.99 -0.75 4.56 4.98 1agbA1 TYR 85 HB2 0.01 0.09 0.05 -0.04 3.06 3.18 1agbA1 TYR 85 HB3 0.05 -0.04 0.14 -0.04 2.98 3.09 1agbA1 TYR 85 HD2 -0.05 0.19 0.02 -0.04 7.15 7.28 1agbA1 TYR 85 HE2 -0.05 -0.05 -0.02 -0.04 6.85 6.68 1agbA1 ASN 86 H 0.06 0.56 -0.07 -0.55 8.53 8.53 1agbA1 ASN 86 HA 0.04 0.02 0.38 -0.75 4.76 4.44 1agbA1 ASN 86 HB2 0.06 0.10 0.10 -0.04 2.88 3.11 1agbA1 ASN 86 HB3 0.04 -0.08 0.17 -0.04 2.79 2.87 1agbA1 ASN 86 HD21 0.02 -0.04 -0.11 -0.04 7.03 6.86 1agbA1 ASN 86 HD22 0.06 0.04 -0.19 -0.04 7.74 7.61 1agbA1 GLN 87 H 0.07 0.53 -0.04 -0.55 8.47 8.49 1agbA1 GLN 87 HA 0.08 0.09 0.70 -0.75 4.36 4.47 1agbA1 GLN 87 HB2 0.03 -0.01 0.08 -0.04 2.15 2.21 1agbA1 GLN 87 HB3 0.13 -0.02 0.06 -0.04 2.02 2.15 1agbA1 GLN 87 HG2 0.07 -0.02 -0.02 -0.04 2.40 2.38 1agbA1 GLN 87 HG3 0.12 0.11 -0.24 -0.04 2.39 2.34 1agbA1 GLN 87 HE21 -0.19 -0.04 -0.04 -0.04 6.97 6.66 1agbA1 GLN 87 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 1agbA1 SER 88 H 0.08 0.07 0.17 -0.55 8.46 8.24 1agbA1 SER 88 HA 0.04 0.16 0.59 -0.75 4.49 4.53 1agbA1 SER 88 HB2 0.03 -0.01 0.14 -0.04 3.95 4.08 1agbA1 SER 88 HB3 0.04 0.09 0.14 -0.04 3.93 4.17 1agbA1 GLU 89 H 0.03 0.15 0.14 -0.55 8.60 8.38 1agbA1 GLU 89 HA 0.06 0.24 0.56 -0.75 4.29 4.40 1agbA1 GLU 89 HB2 0.03 0.01 0.18 -0.04 2.09 2.27 1agbA1 GLU 89 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 1agbA1 GLU 89 HG2 0.02 -0.00 0.09 -0.04 2.34 2.41 1agbA1 GLU 89 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 1agbA1 ALA 90 H 0.04 -0.06 -0.54 -0.55 8.40 7.29 1agbA1 ALA 90 HA 0.01 0.15 0.59 -0.75 4.34 4.33 1agbA1 ALA 90 HB3 0.01 -0.01 0.00 -0.04 1.41 1.37 1agbA1 GLY 91 H 0.04 0.07 -0.11 -0.55 8.43 7.88 1agbA1 GLY 91 HA2 -0.09 0.07 0.53 -0.51 4.01 4.02 1agbA1 GLY 91 HA3 -0.10 0.01 0.25 -0.51 4.01 3.66 1agbA1 SER 92 H -0.25 0.12 0.17 -0.55 8.46 7.95 1agbA1 SER 92 HA -0.14 0.10 0.55 -0.75 4.49 4.25 1agbA1 SER 92 HB2 -0.10 -0.01 0.09 -0.04 3.95 3.89 1agbA1 SER 92 HB3 -0.14 -0.07 0.10 -0.04 3.93 3.78 1agbA1 HIS 93 H -0.03 0.16 0.24 -0.55 8.41 8.24 1agbA1 HIS 93 HA -0.13 0.17 0.86 -0.75 4.63 4.77 1agbA1 HIS 93 HB2 0.07 0.00 -0.05 -0.04 3.26 3.25 1agbA1 HIS 93 HB3 -0.31 -0.04 0.02 -0.04 3.20 2.83 1agbA1 HIS 93 HD2 0.06 0.07 -0.23 -0.04 6.97 6.83 1agbA1 HIS 93 HE1 -0.04 -0.02 -0.05 -0.04 7.75 7.59 1agbA1 THR 94 H -0.11 0.12 0.25 -0.55 8.28 7.99 1agbA1 THR 94 HA 0.07 0.41 1.16 -0.75 4.39 5.27 1agbA1 THR 94 HB -0.02 -0.18 0.16 -0.04 4.32 4.23 1agbA1 THR 94 HG23 0.04 0.02 -0.10 -0.04 1.22 1.14 1agbA1 LEU 95 H 0.15 0.78 0.39 -0.55 8.37 9.14 1agbA1 LEU 95 HA 0.24 0.21 1.08 -0.75 4.35 5.13 1agbA1 LEU 95 HB2 0.22 -0.02 0.02 -0.04 1.64 1.82 1agbA1 LEU 95 HB3 0.22 -0.02 0.21 -0.04 1.64 2.01 1agbA1 LEU 95 HG 0.07 -0.02 -0.08 -0.04 1.64 1.57 1agbA1 LEU 95 HD13 0.21 0.01 -0.09 -0.04 0.93 1.02 1agbA1 LEU 95 HD23 0.23 0.02 -0.05 -0.04 0.89 1.05 1agbA1 GLN 96 H 0.18 0.54 0.34 -0.55 8.47 8.98 1agbA1 GLN 96 HA 0.13 0.37 1.13 -0.75 4.36 5.24 1agbA1 GLN 96 HB2 0.12 -0.10 0.13 -0.04 2.15 2.26 1agbA1 GLN 96 HB3 0.11 0.06 0.07 -0.04 2.02 2.21 1agbA1 GLN 96 HG2 0.08 0.07 0.00 -0.04 2.40 2.51 1agbA1 GLN 96 HG3 0.09 -0.12 -0.17 -0.04 2.39 2.14 1agbA1 GLN 96 HE21 0.05 0.01 -0.06 -0.04 6.97 6.93 1agbA1 GLN 96 HE22 0.07 0.05 -0.06 -0.04 7.69 7.71 1agbA1 SER 97 H 0.09 0.65 0.41 -0.55 8.46 9.06 1agbA1 SER 97 HA -0.11 0.21 0.79 -0.75 4.49 4.63 1agbA1 SER 97 HB2 -0.26 -0.00 0.05 -0.04 3.95 3.70 1agbA1 SER 97 HB3 -0.90 0.02 0.06 -0.04 3.93 3.07 1agbA1 MET 98 H -0.00 0.45 0.32 -0.55 8.47 8.69 1agbA1 MET 98 HA -0.30 0.49 1.08 -0.75 4.52 5.04 1agbA1 MET 98 HB2 -0.06 -0.11 0.07 -0.04 2.15 2.02 1agbA1 MET 98 HB3 -0.37 0.04 -0.03 -0.04 2.03 1.63 1agbA1 MET 98 HG2 -0.04 0.07 -0.09 -0.04 2.63 2.52 1agbA1 MET 98 HG3 0.03 -0.07 -0.15 -0.04 2.56 2.33 1agbA1 MET 98 HE3 0.07 -0.01 -0.10 -0.04 2.10 2.02 1agbA1 TYR 99 H -0.43 0.43 0.34 -0.55 8.29 8.08 1agbA1 TYR 99 HA 0.09 0.16 0.60 -0.75 4.56 4.67 1agbA1 TYR 99 HB2 0.15 0.06 0.20 -0.04 3.06 3.43 1agbA1 TYR 99 HB3 0.07 -0.04 0.05 -0.04 2.98 3.02 1agbA1 TYR 99 HD2 0.08 -0.02 -0.25 -0.04 7.15 6.93 1agbA1 TYR 99 HE2 -0.08 0.00 -0.11 -0.04 6.85 6.62 1agbA1 GLY 100 H 0.31 0.50 0.41 -0.55 8.43 9.10 1agbA1 GLY 100 HA2 0.35 -0.04 0.32 -0.51 4.01 4.13 1agbA1 GLY 100 HA3 0.16 0.37 0.86 -0.51 4.01 4.89 1agbA1 CYS 101 H 0.16 0.35 0.37 -0.55 8.50 8.84 1agbA1 CYS 101 HA 0.16 0.25 1.11 -0.75 4.58 5.34 1agbA1 CYS 101 HB2 0.05 0.07 0.06 -0.04 2.97 3.11 1agbA1 CYS 101 HB3 0.06 0.06 -0.00 -0.04 2.97 3.05 1agbA1 ASP 102 H 0.09 0.56 0.40 -0.55 8.40 8.91 1agbA1 ASP 102 HA 0.09 0.22 1.08 -0.75 4.63 5.26 1agbA1 ASP 102 HB2 0.08 -0.13 0.15 -0.04 2.71 2.76 1agbA1 ASP 102 HB3 0.07 0.12 0.05 -0.04 2.70 2.89 1agbA1 VAL 103 H 0.07 0.74 0.28 -0.55 8.24 8.77 1agbA1 VAL 103 HA 0.02 0.17 0.91 -0.75 4.13 4.48 1agbA1 VAL 103 HB 0.02 -0.06 -0.20 -0.04 2.12 1.84 1agbA1 VAL 103 HG13 0.02 -0.02 -0.37 -0.04 0.97 0.57 1agbA1 VAL 103 HG23 0.08 0.00 -0.16 -0.04 0.95 0.84 1agbA1 GLY 104 H 0.01 0.56 0.18 -0.55 8.43 8.63 1agbA1 GLY 104 HA2 -0.01 0.12 0.77 -0.51 4.01 4.38 1agbA1 GLY 104 HA3 -0.00 0.07 0.39 -0.51 4.01 3.96 1agbA1 PRO 105 HA 0.01 0.11 0.41 -0.51 4.44 4.46 1agbA1 PRO 105 HB2 -0.01 -0.00 0.09 -0.04 2.28 2.33 1agbA1 PRO 105 HB3 -0.01 0.10 0.11 -0.04 2.02 2.18 1agbA1 PRO 105 HG2 -0.02 0.10 0.08 -0.04 2.03 2.15 1agbA1 PRO 105 HG3 -0.05 0.08 0.08 -0.04 2.03 2.10 1agbA1 PRO 105 HD2 -0.01 0.11 0.23 -0.04 3.68 3.97 1agbA1 PRO 105 HD3 -0.03 0.19 0.30 -0.04 3.65 4.07 1agbA1 ASP 106 H 0.00 0.03 -0.34 -0.55 8.40 7.54 1agbA1 ASP 106 HA 0.00 0.20 0.52 -0.75 4.63 4.60 1agbA1 ASP 106 HB2 -0.01 0.04 0.10 -0.04 2.71 2.80 1agbA1 ASP 106 HB3 -0.00 0.02 0.03 -0.04 2.70 2.71 1agbA1 GLY 107 H 0.02 0.68 -0.36 -0.55 8.43 8.23 1agbA1 GLY 107 HA2 0.01 0.04 0.21 -0.51 4.01 3.77 1agbA1 GLY 107 HA3 -0.01 0.13 0.47 -0.51 4.01 4.09 1agbA1 ARG 108 H -0.00 -0.04 -0.20 -0.55 8.46 7.66 1agbA1 ARG 108 HA -0.02 0.19 0.76 -0.75 4.34 4.51 1agbA1 ARG 108 HB2 -0.01 -0.08 0.02 -0.04 1.90 1.78 1agbA1 ARG 108 HB3 -0.01 0.09 -0.00 -0.04 1.80 1.84 1agbA1 ARG 108 HG2 -0.02 0.05 -0.06 -0.04 1.67 1.60 1agbA1 ARG 108 HG3 -0.01 0.04 -0.17 -0.04 1.67 1.48 1agbA1 ARG 108 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.11 1agbA1 ARG 108 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.17 1agbA1 LEU 109 H -0.02 0.14 0.18 -0.55 8.37 8.12 1agbA1 LEU 109 HA 0.00 0.13 0.55 -0.75 4.35 4.28 1agbA1 LEU 109 HB2 -0.02 0.05 0.19 -0.04 1.64 1.82 1agbA1 LEU 109 HB3 -0.02 -0.02 0.18 -0.04 1.64 1.73 1agbA1 LEU 109 HG -0.01 -0.01 -0.44 -0.04 1.64 1.14 1agbA1 LEU 109 HD13 0.00 0.05 -0.02 -0.04 0.93 0.91 1agbA1 LEU 109 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1agbA1 LEU 110 H 0.01 0.69 0.40 -0.55 8.37 8.93 1agbA1 LEU 110 HA -0.01 0.12 0.79 -0.75 4.35 4.51 1agbA1 LEU 110 HB2 0.02 -0.03 -0.09 -0.04 1.64 1.50 1agbA1 LEU 110 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.53 1agbA1 LEU 110 HG 0.01 -0.14 -0.46 -0.04 1.64 1.01 1agbA1 LEU 110 HD13 0.00 0.01 -0.15 -0.04 0.93 0.76 1agbA1 LEU 110 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 1agbA1 ARG 111 H 0.01 0.23 0.26 -0.55 8.46 8.41 1agbA1 ARG 111 HA -0.05 0.05 0.25 -0.75 4.34 3.84 1agbA1 ARG 111 HB2 -0.13 -0.00 0.21 -0.04 1.90 1.94 1agbA1 ARG 111 HB3 -0.05 0.25 0.10 -0.04 1.80 2.07 1agbA1 ARG 111 HG2 0.03 -0.03 -0.14 -0.04 1.67 1.48 1agbA1 ARG 111 HG3 -0.13 -0.03 -0.30 -0.04 1.67 1.17 1agbA1 ARG 111 HD2 -0.07 -0.01 -0.03 -0.04 3.22 3.06 1agbA1 ARG 111 HD3 -0.04 -0.04 -0.10 -0.04 3.22 3.00 1agbA1 GLY 112 H -0.10 0.18 0.16 -0.55 8.43 8.13 1agbA1 GLY 112 HA2 0.06 0.24 1.03 -0.51 4.01 4.83 1agbA1 GLY 112 HA3 -0.00 -0.00 0.35 -0.51 4.01 3.85 1agbA1 HIS 113 H 0.20 0.50 0.38 -0.55 8.41 8.95 1agbA1 HIS 113 HA 0.07 0.14 0.73 -0.75 4.63 4.82 1agbA1 HIS 113 HB2 0.08 -0.05 -0.02 -0.04 3.26 3.23 1agbA1 HIS 113 HB3 0.07 -0.01 -0.05 -0.04 3.20 3.17 1agbA1 HIS 113 HD2 0.05 0.04 -0.41 -0.04 6.97 6.60 1agbA1 HIS 113 HE1 0.03 -0.02 -0.10 -0.04 7.75 7.62 1agbA1 ASN 114 H 0.21 0.19 0.04 -0.55 8.53 8.43 1agbA1 ASN 114 HA 0.26 0.23 0.63 -0.75 4.76 5.13 1agbA1 ASN 114 HB2 0.19 0.12 0.08 -0.04 2.88 3.23 1agbA1 ASN 114 HB3 0.22 -0.12 0.17 -0.04 2.79 3.03 1agbA1 ASN 114 HD21 0.12 0.01 -0.07 -0.04 7.03 7.05 1agbA1 ASN 114 HD22 0.18 -0.05 -0.03 -0.04 7.74 7.80 1agbA1 GLN 115 H 0.18 0.56 0.37 -0.55 8.47 9.03 1agbA1 GLN 115 HA 0.44 0.19 1.09 -0.75 4.36 5.33 1agbA1 GLN 115 HB2 0.24 0.05 0.21 -0.04 2.15 2.61 1agbA1 GLN 115 HB3 0.24 -0.04 0.12 -0.04 2.02 2.30 1agbA1 GLN 115 HG2 0.16 -0.02 0.08 -0.04 2.40 2.58 1agbA1 GLN 115 HG3 0.13 -0.01 -0.03 -0.04 2.39 2.44 1agbA1 GLN 115 HE21 0.13 0.02 -0.04 -0.04 6.97 7.03 1agbA1 GLN 115 HE22 0.16 0.01 -0.02 -0.04 7.69 7.80 1agbA1 TYR 116 H 0.46 0.54 0.48 -0.55 8.29 9.22 1agbA1 TYR 116 HA 0.22 0.35 1.11 -0.75 4.56 5.48 1agbA1 TYR 116 HB2 0.34 -0.16 0.13 -0.04 3.06 3.33 1agbA1 TYR 116 HB3 0.20 0.04 0.02 -0.04 2.98 3.20 1agbA1 TYR 116 HD2 0.28 0.01 -0.18 -0.04 7.15 7.21 1agbA1 TYR 116 HE2 0.31 -0.01 -0.16 -0.04 6.85 6.95 1agbA1 ALA 117 H 0.28 0.62 0.33 -0.55 8.40 9.08 1agbA1 ALA 117 HA 0.27 0.16 0.80 -0.75 4.34 4.81 1agbA1 ALA 117 HB3 0.15 -0.01 -0.22 -0.04 1.41 1.28 1agbA1 TYR 118 H 0.27 0.70 0.22 -0.55 8.29 8.93 1agbA1 TYR 118 HA 0.02 0.31 1.13 -0.75 4.56 5.27 1agbA1 TYR 118 HB2 -0.16 -0.06 0.01 -0.04 3.06 2.82 1agbA1 TYR 118 HB3 0.03 0.03 0.16 -0.04 2.98 3.15 1agbA1 TYR 118 HD2 -0.21 0.01 -0.02 -0.04 7.15 6.89 1agbA1 TYR 118 HE2 -0.26 0.02 -0.12 -0.04 6.85 6.45 1agbA1 ASP 119 H -0.22 0.70 0.35 -0.55 8.40 8.69 1agbA1 ASP 119 HA -0.15 -0.01 0.41 -0.75 4.63 4.12 1agbA1 ASP 119 HB2 -0.31 0.12 -0.02 -0.04 2.71 2.46 1agbA1 ASP 119 HB3 -0.15 0.03 0.27 -0.04 2.70 2.82 1agbA1 GLY 120 H 0.01 0.05 -0.34 -0.55 8.43 7.60 1agbA1 GLY 120 HA2 0.04 -0.02 0.19 -0.51 4.01 3.71 1agbA1 GLY 120 HA3 0.01 0.14 0.49 -0.51 4.01 4.14 1agbA1 LYS 121 H 0.07 0.38 -0.35 -0.55 8.42 7.96 1agbA1 LYS 121 HA 0.07 0.15 0.92 -0.75 4.32 4.71 1agbA1 LYS 121 HB2 0.09 0.08 0.08 -0.04 1.87 2.08 1agbA1 LYS 121 HB3 0.09 0.03 0.02 -0.04 1.79 1.88 1agbA1 LYS 121 HG2 0.04 0.01 -0.06 -0.04 1.46 1.41 1agbA1 LYS 121 HG3 0.02 0.10 -0.18 -0.04 1.46 1.36 1agbA1 LYS 121 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 1agbA1 LYS 121 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1agbA1 LYS 121 HE2 0.06 -0.01 0.01 -0.04 2.99 3.01 1agbA1 LYS 121 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1agbA1 ASP 122 H 0.10 0.15 0.15 -0.55 8.40 8.25 1agbA1 ASP 122 HA 0.19 0.07 0.49 -0.75 4.63 4.63 1agbA1 ASP 122 HB2 0.10 0.01 0.13 -0.04 2.71 2.91 1agbA1 ASP 122 HB3 0.13 -0.00 -0.02 -0.04 2.70 2.76 1agbA1 TYR 123 H 0.31 0.53 0.44 -0.55 8.29 9.02 1agbA1 TYR 123 HA 0.12 0.11 0.99 -0.75 4.56 5.02 1agbA1 TYR 123 HB2 0.19 0.03 -0.03 -0.04 3.06 3.21 1agbA1 TYR 123 HB3 0.19 0.01 -0.08 -0.04 2.98 3.06 1agbA1 TYR 123 HD2 0.08 0.04 -0.08 -0.04 7.15 7.15 1agbA1 TYR 123 HE2 -0.17 -0.00 -0.10 -0.04 6.85 6.53 1agbA1 ILE 124 H 0.37 0.32 0.35 -0.55 8.25 8.74 1agbA1 ILE 124 HA 0.04 0.27 0.72 -0.75 4.18 4.46 1agbA1 ILE 124 HB -0.32 -0.02 -0.03 -0.04 1.89 1.48 1agbA1 ILE 124 HG12 0.29 -0.01 -0.01 -0.04 1.49 1.72 1agbA1 ILE 124 HG13 -0.08 -0.01 -0.04 -0.04 1.21 1.04 1agbA1 ILE 124 HG23 0.10 -0.00 -0.14 -0.04 0.93 0.85 1agbA1 ILE 124 HD13 -0.55 -0.01 -0.14 -0.04 0.88 0.14 1agbA1 ALA 125 H 0.32 0.42 0.30 -0.55 8.40 8.89 1agbA1 ALA 125 HA 0.44 0.19 0.96 -0.75 4.34 5.18 1agbA1 ALA 125 HB3 0.21 0.02 0.01 -0.04 1.41 1.61 1agbA1 LEU 126 H 0.35 0.72 0.33 -0.55 8.37 9.22 1agbA1 LEU 126 HA -0.36 0.06 0.69 -0.75 4.35 3.99 1agbA1 LEU 126 HB2 -0.11 -0.00 0.12 -0.04 1.64 1.61 1agbA1 LEU 126 HB3 0.01 -0.06 0.14 -0.04 1.64 1.69 1agbA1 LEU 126 HG -0.26 0.13 -0.11 -0.04 1.64 1.36 1agbA1 LEU 126 HD13 -1.07 0.03 -0.14 -0.04 0.93 -0.29 1agbA1 LEU 126 HD23 -0.13 -0.00 -0.12 -0.04 0.89 0.60 1agbA1 ASN 127 H -0.21 0.65 0.36 -0.55 8.53 8.78 1agbA1 ASN 127 HA -0.01 0.15 0.60 -0.75 4.76 4.74 1agbA1 ASN 127 HB2 -0.10 -0.10 0.06 -0.04 2.88 2.69 1agbA1 ASN 127 HB3 -0.04 -0.06 0.04 -0.04 2.79 2.69 1agbA1 ASN 127 HD21 0.04 0.11 -0.36 -0.04 7.03 6.78 1agbA1 ASN 127 HD22 -0.03 -0.11 -0.26 -0.04 7.74 7.31 1agbA1 GLU 128 H -0.04 0.17 0.15 -0.55 8.60 8.33 1agbA1 GLU 128 HA -0.10 0.17 0.25 -0.75 4.29 3.86 1agbA1 GLU 128 HB2 -0.06 0.03 0.15 -0.04 2.09 2.17 1agbA1 GLU 128 HB3 -0.04 -0.03 0.10 -0.04 1.99 1.97 1agbA1 GLU 128 HG2 -0.06 0.02 0.00 -0.04 2.34 2.26 1agbA1 GLU 128 HG3 -0.09 0.01 0.16 -0.04 2.34 2.38 1agbA1 ASP 129 H -0.07 -0.04 -0.46 -0.55 8.40 7.28 1agbA1 ASP 129 HA -0.06 0.19 0.47 -0.75 4.63 4.47 1agbA1 ASP 129 HB2 -0.06 0.07 0.06 -0.04 2.71 2.74 1agbA1 ASP 129 HB3 -0.05 0.04 0.04 -0.04 2.70 2.68 1agbA1 LEU 130 H -0.13 0.70 -0.26 -0.55 8.37 8.14 1agbA1 LEU 130 HA -0.18 0.01 0.20 -0.75 4.35 3.62 1agbA1 LEU 130 HB2 -0.07 0.20 -0.02 -0.04 1.64 1.71 1agbA1 LEU 130 HB3 -0.08 -0.09 0.15 -0.04 1.64 1.58 1agbA1 LEU 130 HG -0.07 0.17 -0.26 -0.04 1.64 1.44 1agbA1 LEU 130 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.77 1agbA1 LEU 130 HD23 -0.07 -0.02 -0.11 -0.04 0.89 0.66 1agbA1 ARG 131 H -0.19 -0.18 -0.27 -0.55 8.46 7.26 1agbA1 ARG 131 HA -0.16 0.18 0.85 -0.75 4.34 4.46 1agbA1 ARG 131 HB2 -0.08 -0.06 -0.13 -0.04 1.90 1.59 1agbA1 ARG 131 HB3 -0.06 -0.02 -0.04 -0.04 1.80 1.63 1agbA1 ARG 131 HG2 -0.07 0.15 -0.26 -0.04 1.67 1.44 1agbA1 ARG 131 HG3 -0.06 0.19 -0.20 -0.04 1.67 1.56 1agbA1 ARG 131 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 1agbA1 ARG 131 HD3 -0.03 0.02 -0.04 -0.04 3.22 3.12 1agbA1 SER 132 H -0.25 -0.05 0.13 -0.55 8.46 7.74 1agbA1 SER 132 HA -0.18 0.25 0.92 -0.75 4.49 4.73 1agbA1 SER 132 HB2 0.01 0.05 0.11 -0.04 3.95 4.09 1agbA1 SER 132 HB3 -0.04 0.08 -0.09 -0.04 3.93 3.84 1agbA1 TRP 133 H 0.20 0.24 0.20 -0.55 7.97 8.07 1agbA1 TRP 133 HA 0.09 0.26 1.11 -0.75 4.62 5.33 1agbA1 TRP 133 HB2 0.05 -0.01 -0.04 -0.04 3.23 3.19 1agbA1 TRP 133 HB3 0.10 0.02 -0.06 -0.04 3.23 3.25 1agbA1 TRP 133 HD1 0.10 0.04 -0.01 -0.04 7.22 7.31 1agbA1 TRP 133 HE1 0.16 -0.02 -0.15 -0.04 10.20 10.14 1agbA1 TRP 133 HE3 0.29 0.04 -0.42 -0.04 7.59 7.47 1agbA1 TRP 133 HZ2 -0.05 -0.15 -0.15 -0.04 7.44 7.05 1agbA1 TRP 133 HZ3 0.36 0.07 -0.13 -0.04 7.13 7.39 1agbA1 TRP 133 HH2 -0.24 0.02 -0.15 -0.04 7.19 6.78 1agbA1 THR 134 H 0.30 0.57 0.29 -0.55 8.28 8.89 1agbA1 THR 134 HA 0.10 0.17 0.88 -0.75 4.39 4.78 1agbA1 THR 134 HB 0.12 -0.03 0.12 -0.04 4.32 4.50 1agbA1 THR 134 HG23 0.06 0.02 -0.13 -0.04 1.22 1.12 1agbA1 ALA 135 H 0.02 0.22 0.11 -0.55 8.40 8.20 1agbA1 ALA 135 HA -0.11 0.19 0.92 -0.75 4.34 4.58 1agbA1 ALA 135 HB3 -0.16 -0.02 -0.05 -0.04 1.41 1.14 1agbA1 ALA 136 H -0.14 0.59 0.25 -0.55 8.40 8.55 1agbA1 ALA 136 HA -0.00 0.13 0.59 -0.75 4.34 4.30 1agbA1 ALA 136 HB3 0.03 -0.02 0.06 -0.04 1.41 1.44 1agbA1 ASP 137 H -0.14 0.08 0.05 -0.55 8.40 7.84 1agbA1 ASP 137 HA -0.03 0.22 0.53 -0.75 4.63 4.60 1agbA1 ASP 137 HB2 0.02 -0.08 0.21 -0.04 2.71 2.82 1agbA1 ASP 137 HB3 0.05 0.24 -0.00 -0.04 2.70 2.95 1agbA1 THR 138 H -0.06 0.26 0.16 -0.55 8.28 8.09 1agbA1 THR 138 HA -0.14 0.08 0.41 -0.75 4.39 3.98 1agbA1 THR 138 HB -0.12 0.06 0.07 -0.04 4.32 4.29 1agbA1 THR 138 HG23 -0.06 0.02 0.06 -0.04 1.22 1.19 1agbA1 ALA 139 H -0.21 0.09 -0.17 -0.55 8.40 7.57 1agbA1 ALA 139 HA -0.45 0.18 0.59 -0.75 4.34 3.90 1agbA1 ALA 139 HB3 -0.53 0.05 0.03 -0.04 1.41 0.92 1agbA1 ALA 140 H -0.34 0.08 -0.12 -0.55 8.40 7.47 1agbA1 ALA 140 HA -0.85 0.05 0.35 -0.75 4.34 3.13 1agbA1 ALA 140 HB3 -0.71 0.01 0.23 -0.04 1.41 0.91 1agbA1 GLN 141 H -0.28 0.37 -0.31 -0.55 8.47 7.71 1agbA1 GLN 141 HA -0.23 -0.04 0.37 -0.75 4.36 3.71 1agbA1 GLN 141 HB2 -0.19 0.17 0.09 -0.04 2.15 2.18 1agbA1 GLN 141 HB3 -0.15 -0.01 0.03 -0.04 2.02 1.85 1agbA1 GLN 141 HG2 -0.10 -0.03 0.01 -0.04 2.40 2.23 1agbA1 GLN 141 HG3 -0.14 0.10 -0.05 -0.04 2.39 2.26 1agbA1 GLN 141 HE21 -0.06 0.01 -0.09 -0.04 6.97 6.80 1agbA1 GLN 141 HE22 -0.07 0.03 -0.20 -0.04 7.69 7.41 1agbA1 ILE 142 H -0.43 0.48 -0.40 -0.55 8.25 7.35 1agbA1 ILE 142 HA -0.31 0.04 0.50 -0.75 4.18 3.66 1agbA1 ILE 142 HB -1.03 0.11 0.15 -0.04 1.89 1.08 1agbA1 ILE 142 HG12 -0.46 0.21 0.21 -0.04 1.49 1.42 1agbA1 ILE 142 HG13 -0.57 -0.01 0.09 -0.04 1.21 0.67 1agbA1 ILE 142 HG23 -0.39 -0.02 -0.04 -0.04 0.93 0.44 1agbA1 ILE 142 HD13 -0.23 -0.02 0.00 -0.04 0.88 0.59 1agbA1 THR 143 H -0.49 0.32 -0.08 -0.55 8.28 7.48 1agbA1 THR 143 HA -0.59 0.03 0.38 -0.75 4.39 3.46 1agbA1 THR 143 HB -0.66 0.11 0.13 -0.04 4.32 3.87 1agbA1 THR 143 HG23 -1.68 -0.02 -0.09 -0.04 1.22 -0.61 1agbA1 GLN 144 H -0.47 0.58 -0.11 -0.55 8.47 7.92 1agbA1 GLN 144 HA -0.59 -0.04 0.29 -0.75 4.36 3.26 1agbA1 GLN 144 HB2 -0.23 -0.02 0.01 -0.04 2.15 1.87 1agbA1 GLN 144 HB3 -0.20 0.13 0.14 -0.04 2.02 2.06 1agbA1 GLN 144 HG2 -0.01 0.03 -0.18 -0.04 2.40 2.20 1agbA1 GLN 144 HG3 0.04 -0.09 -0.00 -0.04 2.39 2.30 1agbA1 GLN 144 HE21 0.09 0.05 0.04 -0.04 6.97 7.11 1agbA1 GLN 144 HE22 0.15 -0.04 0.01 -0.04 7.69 7.78 1agbA1 ARG 145 H -0.23 0.62 -0.17 -0.55 8.46 8.13 1agbA1 ARG 145 HA -0.06 -0.03 0.39 -0.75 4.34 3.89 1agbA1 ARG 145 HB2 -0.15 0.14 0.19 -0.04 1.90 2.03 1agbA1 ARG 145 HB3 -0.08 -0.04 0.04 -0.04 1.80 1.68 1agbA1 ARG 145 HG2 -0.07 -0.08 0.07 -0.04 1.67 1.55 1agbA1 ARG 145 HG3 -0.13 0.28 0.16 -0.04 1.67 1.94 1agbA1 ARG 145 HD2 -0.13 0.01 0.01 -0.04 3.22 3.06 1agbA1 ARG 145 HD3 -0.08 -0.03 0.02 -0.04 3.22 3.09 1agbA1 LYS 146 H -0.21 0.49 -0.14 -0.55 8.42 8.01 1agbA1 LYS 146 HA -0.01 0.04 0.46 -0.75 4.32 4.05 1agbA1 LYS 146 HB2 -0.20 0.08 0.09 -0.04 1.87 1.80 1agbA1 LYS 146 HB3 0.03 -0.04 0.01 -0.04 1.79 1.74 1agbA1 LYS 146 HG2 -0.05 -0.03 0.02 -0.04 1.46 1.35 1agbA1 LYS 146 HG3 -0.15 0.21 0.09 -0.04 1.46 1.57 1agbA1 LYS 146 HD2 -0.11 -0.02 -0.05 -0.04 1.69 1.46 1agbA1 LYS 146 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1agbA1 LYS 146 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1agbA1 LYS 146 HE3 -0.05 0.01 -0.05 -0.04 2.99 2.85 1agbA1 TRP 147 H -0.11 0.59 -0.16 -0.55 7.97 7.74 1agbA1 TRP 147 HA -0.10 0.02 0.51 -0.75 4.62 4.30 1agbA1 TRP 147 HB2 -0.72 0.14 0.12 -0.04 3.23 2.73 1agbA1 TRP 147 HB3 -0.39 -0.16 0.00 -0.04 3.23 2.64 1agbA1 TRP 147 HD1 -0.15 -0.01 -0.29 -0.04 7.22 6.73 1agbA1 TRP 147 HE1 -0.15 0.02 -0.08 -0.04 10.20 9.95 1agbA1 TRP 147 HE3 -2.79 -0.03 -0.14 -0.04 7.59 4.58 1agbA1 TRP 147 HZ2 -0.22 0.02 -0.09 -0.04 7.44 7.12 1agbA1 TRP 147 HZ3 -0.29 -0.01 -0.17 -0.04 7.13 6.62 1agbA1 TRP 147 HH2 -0.49 0.02 -0.12 -0.04 7.19 6.55 1agbA1 GLU 148 H 0.10 0.69 0.01 -0.55 8.60 8.85 1agbA1 GLU 148 HA 0.26 -0.04 0.40 -0.75 4.29 4.16 1agbA1 GLU 148 HB2 0.08 0.13 0.20 -0.04 2.09 2.45 1agbA1 GLU 148 HB3 0.11 0.00 0.07 -0.04 1.99 2.13 1agbA1 GLU 148 HG2 0.27 -0.02 0.08 -0.04 2.34 2.62 1agbA1 GLU 148 HG3 0.30 -0.02 0.07 -0.04 2.34 2.65 1agbA1 ALA 149 H 0.07 0.46 -0.17 -0.55 8.40 8.21 1agbA1 ALA 149 HA 0.05 0.03 0.31 -0.75 4.34 3.97 1agbA1 ALA 149 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 1agbA1 ALA 150 H 0.10 0.37 -0.21 -0.55 8.40 8.12 1agbA1 ALA 150 HA 0.04 0.13 0.73 -0.75 4.34 4.48 1agbA1 ALA 150 HB3 0.05 -0.02 0.08 -0.04 1.41 1.48 1agbA1 ARG 151 H 0.10 0.36 -0.37 -0.55 8.46 7.99 1agbA1 ARG 151 HA 0.11 -0.00 0.35 -0.75 4.34 4.04 1agbA1 ARG 151 HB2 0.03 0.18 -0.21 -0.04 1.90 1.86 1agbA1 ARG 151 HB3 0.03 -0.13 0.20 -0.04 1.80 1.87 1agbA1 ARG 151 HG2 0.05 -0.03 0.06 -0.04 1.67 1.71 1agbA1 ARG 151 HG3 0.05 0.15 -0.10 -0.04 1.67 1.72 1agbA1 ARG 151 HD2 0.02 0.02 -0.04 -0.04 3.22 3.19 1agbA1 ARG 151 HD3 0.02 -0.06 0.01 -0.04 3.22 3.15 1agbA1 VAL 152 H 0.13 0.48 0.05 -0.55 8.24 8.36 1agbA1 VAL 152 HA -0.06 0.14 0.42 -0.75 4.13 3.88 1agbA1 VAL 152 HB -0.08 -0.02 0.10 -0.04 2.12 2.08 1agbA1 VAL 152 HG13 -0.59 -0.01 -0.17 -0.04 0.97 0.16 1agbA1 VAL 152 HG23 -0.31 0.03 -0.05 -0.04 0.95 0.57 1agbA1 ALA 153 H 0.36 0.18 -0.06 -0.55 8.40 8.33 1agbA1 ALA 153 HA -0.04 0.00 0.26 -0.75 4.34 3.81 1agbA1 ALA 153 HB3 -0.14 0.04 -0.08 -0.04 1.41 1.18 1agbA1 GLU 154 H 0.03 0.15 -0.60 -0.55 8.60 7.64 1agbA1 GLU 154 HA -0.02 0.09 0.38 -0.75 4.29 3.99 1agbA1 GLU 154 HB2 0.02 0.19 0.05 -0.04 2.09 2.31 1agbA1 GLU 154 HB3 0.00 0.01 -0.03 -0.04 1.99 1.93 1agbA1 GLU 154 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 1agbA1 GLU 154 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1agbA1 GLN 155 H -0.01 0.43 -0.15 -0.55 8.47 8.19 1agbA1 GLN 155 HA -0.00 0.06 0.59 -0.75 4.36 4.26 1agbA1 GLN 155 HB2 -0.06 0.10 0.20 -0.04 2.15 2.35 1agbA1 GLN 155 HB3 -0.05 -0.05 0.04 -0.04 2.02 1.91 1agbA1 GLN 155 HG2 -0.02 0.16 0.11 -0.04 2.40 2.61 1agbA1 GLN 155 HG3 -0.05 -0.01 0.04 -0.04 2.39 2.33 1agbA1 GLN 155 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 1agbA1 GLN 155 HE22 -0.03 -0.03 0.03 -0.04 7.69 7.62 1agbA1 ASP 156 H -0.02 0.47 0.00 -0.55 8.40 8.30 1agbA1 ASP 156 HA 0.02 0.01 0.39 -0.75 4.63 4.30 1agbA1 ASP 156 HB2 -0.03 0.08 0.09 -0.04 2.71 2.81 1agbA1 ASP 156 HB3 0.02 -0.02 0.00 -0.04 2.70 2.67 1agbA1 ARG 157 H -0.02 0.67 -0.14 -0.55 8.46 8.42 1agbA1 ARG 157 HA -0.00 -0.03 0.39 -0.75 4.34 3.95 1agbA1 ARG 157 HB2 -0.06 0.27 0.20 -0.04 1.90 2.26 1agbA1 ARG 157 HB3 -0.03 0.03 0.15 -0.04 1.80 1.92 1agbA1 ARG 157 HG2 -0.02 -0.06 -0.25 -0.04 1.67 1.29 1agbA1 ARG 157 HG3 -0.04 -0.05 0.03 -0.04 1.67 1.57 1agbA1 ARG 157 HD2 -0.05 0.13 -0.01 -0.04 3.22 3.26 1agbA1 ARG 157 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 1agbA1 ALA 158 H 0.02 0.44 -0.23 -0.55 8.40 8.08 1agbA1 ALA 158 HA 0.01 0.03 0.37 -0.75 4.34 3.99 1agbA1 ALA 158 HB3 0.02 0.04 0.16 -0.04 1.41 1.59 1agbA1 TYR 159 H 0.15 0.47 -0.32 -0.55 8.29 8.05 1agbA1 TYR 159 HA 0.04 -0.08 0.58 -0.75 4.56 4.34 1agbA1 TYR 159 HB2 0.02 0.01 0.09 -0.04 3.06 3.13 1agbA1 TYR 159 HB3 0.01 0.17 0.19 -0.04 2.98 3.32 1agbA1 TYR 159 HD2 0.10 0.04 -0.05 -0.04 7.15 7.20 1agbA1 TYR 159 HE2 0.26 0.01 -0.11 -0.04 6.85 6.97 1agbA1 LEU 160 H 0.16 0.81 0.12 -0.55 8.37 8.92 1agbA1 LEU 160 HA -0.07 -0.05 0.33 -0.75 4.35 3.81 1agbA1 LEU 160 HB2 0.05 0.08 0.10 -0.04 1.64 1.84 1agbA1 LEU 160 HB3 0.06 -0.05 0.08 -0.04 1.64 1.68 1agbA1 LEU 160 HG 0.28 0.10 0.10 -0.04 1.64 2.09 1agbA1 LEU 160 HD13 0.09 -0.03 -0.11 -0.04 0.93 0.83 1agbA1 LEU 160 HD23 0.30 0.04 0.10 -0.04 0.89 1.29 1agbA1 GLU 161 H -0.02 0.44 -0.37 -0.55 8.60 8.10 1agbA1 GLU 161 HA -0.03 0.11 0.76 -0.75 4.29 4.37 1agbA1 GLU 161 HB2 -0.02 0.14 0.03 -0.04 2.09 2.19 1agbA1 GLU 161 HB3 -0.03 -0.04 -0.03 -0.04 1.99 1.85 1agbA1 GLU 161 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1agbA1 GLU 161 HG3 -0.02 -0.01 -0.05 -0.04 2.34 2.21 1agbA1 GLY 162 H -0.07 0.26 -0.19 -0.55 8.43 7.89 1agbA1 GLY 162 HA2 -0.07 0.20 0.95 -0.51 4.01 4.57 1agbA1 GLY 162 HA3 -0.06 0.07 0.47 -0.51 4.01 3.97 1agbA1 THR 163 H -0.07 0.24 0.26 -0.55 8.28 8.16 1agbA1 THR 163 HA -0.17 0.02 0.37 -0.75 4.39 3.87 1agbA1 THR 163 HB -0.03 0.02 0.17 -0.04 4.32 4.44 1agbA1 THR 163 HG23 0.33 -0.00 -0.04 -0.04 1.22 1.47 1agbA1 CYS 164 H -0.45 0.71 -0.10 -0.55 8.50 8.11 1agbA1 CYS 164 HA -0.00 0.01 0.37 -0.75 4.58 4.20 1agbA1 CYS 164 HB2 -0.92 -0.04 -0.08 -0.04 2.97 1.89 1agbA1 CYS 164 HB3 -0.23 0.17 0.00 -0.04 2.97 2.87 1agbA1 VAL 165 H -0.11 0.28 -0.36 -0.55 8.24 7.49 1agbA1 VAL 165 HA -0.02 0.03 0.41 -0.75 4.13 3.79 1agbA1 VAL 165 HB -0.07 0.18 -0.00 -0.04 2.12 2.19 1agbA1 VAL 165 HG13 -0.04 -0.03 -0.04 -0.04 0.97 0.82 1agbA1 VAL 165 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.87 1agbA1 GLU 166 H -0.15 0.49 -0.16 -0.55 8.60 8.23 1agbA1 GLU 166 HA -0.18 0.06 0.41 -0.75 4.29 3.82 1agbA1 GLU 166 HB2 -0.36 0.06 0.10 -0.04 2.09 1.84 1agbA1 GLU 166 HB3 -0.39 -0.04 -0.01 -0.04 1.99 1.51 1agbA1 GLU 166 HG2 -0.17 -0.01 -0.00 -0.04 2.34 2.12 1agbA1 GLU 166 HG3 -0.15 0.18 -0.01 -0.04 2.34 2.32 1agbA1 TRP 167 H -0.15 0.55 -0.11 -0.55 7.97 7.71 1agbA1 TRP 167 HA -0.37 0.01 0.44 -0.75 4.62 3.94 1agbA1 TRP 167 HB2 -0.09 0.11 0.15 -0.04 3.23 3.37 1agbA1 TRP 167 HB3 -0.43 -0.03 -0.05 -0.04 3.23 2.68 1agbA1 TRP 167 HD1 0.10 0.00 -0.12 -0.04 7.22 7.16 1agbA1 TRP 167 HE1 0.12 -0.04 -0.03 -0.04 10.20 10.21 1agbA1 TRP 167 HE3 -0.46 -0.03 0.05 -0.04 7.59 7.10 1agbA1 TRP 167 HZ2 0.15 -0.02 -0.02 -0.04 7.44 7.50 1agbA1 TRP 167 HZ3 0.06 0.00 -0.01 -0.04 7.13 7.14 1agbA1 TRP 167 HH2 0.20 -0.04 -0.01 -0.04 7.19 7.30 1agbA1 LEU 168 H 0.01 0.55 -0.14 -0.55 8.37 8.25 1agbA1 LEU 168 HA -0.01 -0.02 0.33 -0.75 4.35 3.90 1agbA1 LEU 168 HB2 0.08 0.01 0.09 -0.04 1.64 1.78 1agbA1 LEU 168 HB3 0.00 0.13 0.09 -0.04 1.64 1.82 1agbA1 LEU 168 HG 0.01 0.03 -0.29 -0.04 1.64 1.35 1agbA1 LEU 168 HD13 0.05 -0.03 -0.10 -0.04 0.93 0.80 1agbA1 LEU 168 HD23 0.08 -0.02 -0.25 -0.04 0.89 0.66 1agbA1 ARG 169 H -0.10 0.53 -0.29 -0.55 8.46 8.05 1agbA1 ARG 169 HA -0.08 0.03 0.39 -0.75 4.34 3.93 1agbA1 ARG 169 HB2 -0.11 0.10 0.15 -0.04 1.90 1.99 1agbA1 ARG 169 HB3 -0.08 -0.05 0.00 -0.04 1.80 1.63 1agbA1 ARG 169 HG2 -0.04 -0.07 0.02 -0.04 1.67 1.54 1agbA1 ARG 169 HG3 -0.06 0.19 0.07 -0.04 1.67 1.83 1agbA1 ARG 169 HD2 -0.05 -0.05 0.01 -0.04 3.22 3.08 1agbA1 ARG 169 HD3 -0.04 0.10 0.08 -0.04 3.22 3.32 1agbA1 ARG 170 H -0.18 0.48 -0.17 -0.55 8.46 8.04 1agbA1 ARG 170 HA -0.07 0.02 0.50 -0.75 4.34 4.04 1agbA1 ARG 170 HB2 -0.16 0.00 0.13 -0.04 1.90 1.83 1agbA1 ARG 170 HB3 -0.15 0.10 0.24 -0.04 1.80 1.96 1agbA1 ARG 170 HG2 0.19 0.00 -0.23 -0.04 1.67 1.59 1agbA1 ARG 170 HG3 0.04 -0.04 0.04 -0.04 1.67 1.66 1agbA1 ARG 170 HD2 -0.09 -0.01 0.00 -0.04 3.22 3.08 1agbA1 ARG 170 HD3 0.24 -0.01 -0.00 -0.04 3.22 3.41 1agbA1 TYR 171 H -0.23 0.75 -0.02 -0.55 8.29 8.25 1agbA1 TYR 171 HA -0.07 -0.01 0.30 -0.75 4.56 4.03 1agbA1 TYR 171 HB2 -0.22 0.10 0.03 -0.04 3.06 2.93 1agbA1 TYR 171 HB3 -0.60 -0.06 -0.06 -0.04 2.98 2.21 1agbA1 TYR 171 HD2 0.02 -0.01 -0.11 -0.04 7.15 7.01 1agbA1 TYR 171 HE2 0.10 -0.03 -0.08 -0.04 6.85 6.80 1agbA1 LEU 172 H -0.14 0.57 -0.29 -0.55 8.37 7.96 1agbA1 LEU 172 HA -0.38 -0.00 0.41 -0.75 4.35 3.63 1agbA1 LEU 172 HB2 -0.16 0.11 0.09 -0.04 1.64 1.65 1agbA1 LEU 172 HB3 -0.24 -0.03 -0.04 -0.04 1.64 1.28 1agbA1 LEU 172 HG -0.20 0.12 -0.00 -0.04 1.64 1.51 1agbA1 LEU 172 HD13 -0.14 -0.03 -0.15 -0.04 0.93 0.57 1agbA1 LEU 172 HD23 -0.60 -0.02 -0.10 -0.04 0.89 0.12 1agbA1 GLU 173 H -0.11 0.42 -0.26 -0.55 8.60 8.11 1agbA1 GLU 173 HA -0.08 0.04 0.50 -0.75 4.29 4.00 1agbA1 GLU 173 HB2 -0.06 0.04 0.13 -0.04 2.09 2.15 1agbA1 GLU 173 HB3 -0.04 0.11 0.23 -0.04 1.99 2.24 1agbA1 GLU 173 HG2 -0.02 -0.04 -0.00 -0.04 2.34 2.24 1agbA1 GLU 173 HG3 -0.02 -0.01 -0.22 -0.04 2.34 2.04 1agbA1 ASN 174 H -0.04 0.56 0.05 -0.55 8.53 8.56 1agbA1 ASN 174 HA 0.03 0.02 0.44 -0.75 4.76 4.50 1agbA1 ASN 174 HB2 0.13 0.05 0.10 -0.04 2.88 3.12 1agbA1 ASN 174 HB3 0.20 0.03 0.07 -0.04 2.79 3.04 1agbA1 ASN 174 HD21 0.13 -0.07 -0.01 -0.04 7.03 7.03 1agbA1 ASN 174 HD22 0.24 -0.00 -0.04 -0.04 7.74 7.90 1agbA1 GLY 175 H -0.34 0.44 -0.43 -0.55 8.43 7.56 1agbA1 GLY 175 HA2 -0.13 0.14 0.89 -0.51 4.01 4.39 1agbA1 GLY 175 HA3 -0.97 -0.02 0.37 -0.51 4.01 2.88 1agbA1 LYS 176 H -0.13 0.41 -0.26 -0.55 8.42 7.90 1agbA1 LYS 176 HA -0.15 0.04 0.29 -0.75 4.32 3.74 1agbA1 LYS 176 HB2 -0.05 -0.04 0.08 -0.04 1.87 1.82 1agbA1 LYS 176 HB3 -0.09 0.18 0.22 -0.04 1.79 2.06 1agbA1 LYS 176 HG2 -0.05 0.12 0.12 -0.04 1.46 1.61 1agbA1 LYS 176 HG3 -0.03 -0.07 -0.03 -0.04 1.46 1.29 1agbA1 LYS 176 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.60 1agbA1 LYS 176 HD3 -0.04 0.02 0.11 -0.04 1.68 1.72 1agbA1 LYS 176 HE2 -0.01 0.08 0.05 -0.04 2.99 3.06 1agbA1 LYS 176 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1agbA1 ASP 177 H -0.04 0.10 -0.25 -0.55 8.40 7.66 1agbA1 ASP 177 HA -0.01 0.11 0.33 -0.75 4.63 4.30 1agbA1 ASP 177 HB2 0.01 -0.03 -0.00 -0.04 2.71 2.65 1agbA1 ASP 177 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 1agbA1 THR 178 H -0.07 0.22 -0.19 -0.55 8.28 7.69 1agbA1 THR 178 HA -0.04 0.27 1.02 -0.75 4.39 4.89 1agbA1 THR 178 HB -0.07 0.03 -0.00 -0.04 4.32 4.24 1agbA1 THR 178 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.12 1agbA1 LEU 179 H -0.17 0.48 0.20 -0.55 8.37 8.33 1agbA1 LEU 179 HA 0.01 0.05 0.41 -0.75 4.35 4.07 1agbA1 LEU 179 HB2 -0.32 0.07 -0.01 -0.04 1.64 1.34 1agbA1 LEU 179 HB3 -0.25 -0.04 -0.01 -0.04 1.64 1.30 1agbA1 LEU 179 HG -0.60 0.01 0.13 -0.04 1.64 1.14 1agbA1 LEU 179 HD13 -1.15 -0.01 -0.09 -0.04 0.93 -0.36 1agbA1 LEU 179 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 1agbA1 GLU 180 H -0.06 0.26 -0.18 -0.55 8.60 8.08 1agbA1 GLU 180 HA 0.13 0.10 0.60 -0.75 4.29 4.37 1agbA1 GLU 180 HB2 -0.00 0.21 0.08 -0.04 2.09 2.33 1agbA1 GLU 180 HB3 0.04 -0.06 0.16 -0.04 1.99 2.09 1agbA1 GLU 180 HG2 -0.13 -0.08 0.01 -0.04 2.34 2.10 1agbA1 GLU 180 HG3 -0.06 -0.04 0.07 -0.04 2.34 2.27 1agbA1 ARG 181 H 0.07 0.37 -0.63 -0.55 8.46 7.71 1agbA1 ARG 181 HA 0.08 0.14 1.00 -0.75 4.34 4.81 1agbA1 ARG 181 HB2 0.03 -0.01 -0.10 -0.04 1.90 1.78 1agbA1 ARG 181 HB3 0.03 0.05 0.05 -0.04 1.80 1.89 1agbA1 ARG 181 HG2 0.08 0.01 -0.41 -0.04 1.67 1.32 1agbA1 ARG 181 HG3 0.06 -0.03 -0.02 -0.04 1.67 1.64 1agbA1 ARG 181 HD2 0.03 -0.07 -0.01 -0.04 3.22 3.13 1agbA1 ARG 181 HD3 0.02 0.14 0.07 -0.04 3.22 3.41 1agbA1 ALA 182 H 0.13 0.16 0.12 -0.55 8.40 8.26 1agbA1 ALA 182 HA 0.34 0.24 0.90 -0.75 4.34 5.06 1agbA1 ALA 182 HB3 0.17 -0.02 -0.01 -0.04 1.41 1.52 1agbA1 ASP 183 H 0.34 0.42 0.29 -0.55 8.40 8.90 1agbA1 ASP 183 HA 0.13 0.17 0.87 -0.75 4.63 5.04 1agbA1 ASP 183 HB2 0.21 -0.10 0.23 -0.04 2.71 3.00 1agbA1 ASP 183 HB3 0.11 0.09 0.11 -0.04 2.70 2.98 1agbA1 PRO 184 HA -0.08 -0.01 0.43 -0.51 4.44 4.27 1agbA1 PRO 184 HB2 0.04 0.06 -0.05 -0.04 2.28 2.29 1agbA1 PRO 184 HB3 0.08 0.17 -0.17 -0.04 2.02 2.06 1agbA1 PRO 184 HG2 0.06 -0.03 0.02 -0.04 2.03 2.04 1agbA1 PRO 184 HG3 0.06 0.03 0.09 -0.04 2.03 2.17 1agbA1 PRO 184 HD2 0.08 0.03 0.30 -0.04 3.68 4.05 1agbA1 PRO 184 HD3 0.10 0.29 0.21 -0.04 3.65 4.21 1agbA1 PRO 185 HA 0.17 0.30 0.59 -0.51 4.44 4.99 1agbA1 PRO 185 HB2 0.05 -0.02 -0.12 -0.04 2.28 2.15 1agbA1 PRO 185 HB3 -0.11 -0.00 -0.09 -0.04 2.02 1.78 1agbA1 PRO 185 HG2 -0.05 0.01 -0.06 -0.04 2.03 1.89 1agbA1 PRO 185 HG3 -0.22 0.00 -0.10 -0.04 2.03 1.66 1agbA1 PRO 185 HD2 -0.08 0.06 0.08 -0.04 3.68 3.69 1agbA1 PRO 185 HD3 -0.62 0.13 0.03 -0.04 3.65 3.15 1agbA1 LYS 186 H 0.16 0.59 0.35 -0.55 8.42 8.97 1agbA1 LYS 186 HA 0.08 0.10 0.65 -0.75 4.32 4.40 1agbA1 LYS 186 HB2 0.13 -0.05 0.15 -0.04 1.87 2.06 1agbA1 LYS 186 HB3 0.11 -0.01 -0.05 -0.04 1.79 1.80 1agbA1 LYS 186 HG2 0.05 -0.05 -0.01 -0.04 1.46 1.40 1agbA1 LYS 186 HG3 0.06 0.02 0.00 -0.04 1.46 1.50 1agbA1 LYS 186 HD2 0.06 0.04 -0.07 -0.04 1.69 1.68 1agbA1 LYS 186 HD3 0.10 0.13 0.03 -0.04 1.68 1.90 1agbA1 LYS 186 HE2 0.06 0.01 -0.05 -0.04 2.99 2.97 1agbA1 LYS 186 HE3 0.05 -0.09 -0.07 -0.04 2.99 2.85 1agbA1 THR 187 H 0.11 0.19 0.17 -0.55 8.28 8.19 1agbA1 THR 187 HA 0.20 0.44 1.13 -0.75 4.39 5.40 1agbA1 THR 187 HB 0.06 -0.03 -0.01 -0.04 4.32 4.29 1agbA1 THR 187 HG23 0.03 0.02 -0.27 -0.04 1.22 0.97 1agbA1 HIS 188 H 0.14 0.40 0.31 -0.55 8.41 8.72 1agbA1 HIS 188 HA 0.11 0.06 0.34 -0.75 4.63 4.39 1agbA1 HIS 188 HB2 0.11 -0.00 0.17 -0.04 3.26 3.50 1agbA1 HIS 188 HB3 0.08 0.22 0.04 -0.04 3.20 3.50 1agbA1 HIS 188 HD2 0.11 0.09 -0.30 -0.04 6.97 6.82 1agbA1 HIS 188 HE1 -0.38 -0.01 -0.14 -0.04 7.75 7.18 1agbA1 VAL 189 H 0.30 0.22 0.17 -0.55 8.24 8.39 1agbA1 VAL 189 HA 0.25 0.34 1.16 -0.75 4.13 5.12 1agbA1 VAL 189 HB 0.36 -0.01 -0.08 -0.04 2.12 2.34 1agbA1 VAL 189 HG13 0.45 -0.00 -0.17 -0.04 0.97 1.21 1agbA1 VAL 189 HG23 0.18 -0.02 -0.30 -0.04 0.95 0.76 1agbA1 THR 190 H 0.25 0.57 0.36 -0.55 8.28 8.92 1agbA1 THR 190 HA 0.21 0.20 0.91 -0.75 4.39 4.96 1agbA1 THR 190 HB -0.05 -0.00 0.08 -0.04 4.32 4.31 1agbA1 THR 190 HG23 0.27 0.01 -0.12 -0.04 1.22 1.34 1agbA1 HIS 191 H -0.21 0.25 0.17 -0.55 8.41 8.06 1agbA1 HIS 191 HA -0.49 0.33 1.04 -0.75 4.63 4.75 1agbA1 HIS 191 HB2 -1.73 -0.02 -0.19 -0.04 3.26 1.29 1agbA1 HIS 191 HB3 -0.67 0.01 0.09 -0.04 3.20 2.59 1agbA1 HIS 191 HD2 -1.05 -0.00 -0.11 -0.04 6.97 5.76 1agbA1 HIS 191 HE1 -0.26 -0.01 -0.10 -0.04 7.75 7.34 1agbA1 HIS 192 H -0.53 0.64 0.26 -0.55 8.41 8.23 1agbA1 HIS 192 HA -0.21 0.26 1.11 -0.75 4.63 5.03 1agbA1 HIS 192 HB2 -0.22 -0.09 0.16 -0.04 3.26 3.07 1agbA1 HIS 192 HB3 -0.15 0.11 0.03 -0.04 3.20 3.15 1agbA1 HIS 192 HD2 -0.05 0.04 -0.02 -0.04 6.97 6.89 1agbA1 HIS 192 HE1 0.03 -0.02 -0.15 -0.04 7.75 7.57 1agbA1 PRO 193 HA -0.22 0.01 0.56 -0.51 4.44 4.28 1agbA1 PRO 193 HB2 -0.05 0.02 0.02 -0.04 2.28 2.23 1agbA1 PRO 193 HB3 -0.06 0.08 0.10 -0.04 2.02 2.09 1agbA1 PRO 193 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 1agbA1 PRO 193 HG3 -0.01 0.00 0.02 -0.04 2.03 2.01 1agbA1 PRO 193 HD2 -0.04 0.12 0.21 -0.04 3.68 3.93 1agbA1 PRO 193 HD3 -0.15 0.21 0.05 -0.04 3.65 3.71 1agbA1 ILE 194 H -0.11 0.47 0.51 -0.55 8.25 8.57 1agbA1 ILE 194 HA -0.07 0.18 0.89 -0.75 4.18 4.42 1agbA1 ILE 194 HB -0.08 0.06 -0.07 -0.04 1.89 1.75 1agbA1 ILE 194 HG12 -0.08 0.03 -0.02 -0.04 1.49 1.38 1agbA1 ILE 194 HG13 -0.12 0.08 -0.21 -0.04 1.21 0.91 1agbA1 ILE 194 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.69 1agbA1 ILE 194 HD13 -0.10 -0.02 -0.17 -0.04 0.88 0.56 1agbA1 SER 195 H -0.08 0.38 0.40 -0.55 8.46 8.61 1agbA1 SER 195 HA -0.08 0.19 0.57 -0.75 4.49 4.42 1agbA1 SER 195 HB2 -0.11 -0.07 0.23 -0.04 3.95 3.96 1agbA1 SER 195 HB3 0.00 0.21 -0.07 -0.04 3.93 4.03 1agbA1 ASP 196 H -0.40 0.19 0.18 -0.55 8.40 7.82 1agbA1 ASP 196 HA -0.16 0.14 0.55 -0.75 4.63 4.41 1agbA1 ASP 196 HB2 -0.66 -0.01 0.05 -0.04 2.71 2.05 1agbA1 ASP 196 HB3 -0.18 0.05 0.09 -0.04 2.70 2.62 1agbA1 HIS 197 H -0.54 -0.06 -0.22 -0.55 8.41 7.04 1agbA1 HIS 197 HA -0.01 0.23 0.89 -0.75 4.63 4.99 1agbA1 HIS 197 HB2 -0.02 0.03 -0.02 -0.04 3.26 3.20 1agbA1 HIS 197 HB3 -0.01 0.05 0.08 -0.04 3.20 3.28 1agbA1 HIS 197 HD2 -0.00 0.07 -0.07 -0.04 6.97 6.92 1agbA1 HIS 197 HE1 -0.01 0.04 0.04 -0.04 7.75 7.78 1agbA1 GLU 198 H -0.02 0.02 0.04 -0.55 8.60 8.09 1agbA1 GLU 198 HA -0.04 0.28 1.11 -0.75 4.29 4.88 1agbA1 GLU 198 HB2 -0.04 -0.07 -0.10 -0.04 2.09 1.83 1agbA1 GLU 198 HB3 -0.07 0.13 -0.02 -0.04 1.99 1.98 1agbA1 GLU 198 HG2 0.01 0.11 -0.30 -0.04 2.34 2.12 1agbA1 GLU 198 HG3 0.06 -0.17 -0.27 -0.04 2.34 1.92 1agbA1 ALA 199 H -0.16 0.68 0.33 -0.55 8.40 8.70 1agbA1 ALA 199 HA -0.24 0.14 0.80 -0.75 4.34 4.28 1agbA1 ALA 199 HB3 -0.47 0.00 -0.22 -0.04 1.41 0.68 1agbA1 THR 200 H -0.33 0.62 0.24 -0.55 8.28 8.26 1agbA1 THR 200 HA -0.29 0.27 1.05 -0.75 4.39 4.67 1agbA1 THR 200 HB -0.12 -0.05 0.10 -0.04 4.32 4.21 1agbA1 THR 200 HG23 -0.18 -0.00 -0.23 -0.04 1.22 0.77 1agbA1 LEU 201 H -0.44 0.66 0.39 -0.55 8.37 8.43 1agbA1 LEU 201 HA -0.22 0.29 0.96 -0.75 4.35 4.62 1agbA1 LEU 201 HB2 -0.92 -0.02 0.17 -0.04 1.64 0.83 1agbA1 LEU 201 HB3 -0.25 0.02 0.03 -0.04 1.64 1.40 1agbA1 LEU 201 HG -0.42 -0.05 -0.16 -0.04 1.64 0.97 1agbA1 LEU 201 HD13 -0.28 -0.01 -0.00 -0.04 0.93 0.60 1agbA1 LEU 201 HD23 -0.15 0.00 -0.01 -0.04 0.89 0.70 1agbA1 ARG 202 H 0.05 0.54 0.26 -0.55 8.46 8.76 1agbA1 ARG 202 HA 0.09 0.28 1.06 -0.75 4.34 5.02 1agbA1 ARG 202 HB2 -0.26 -0.01 -0.13 -0.04 1.90 1.46 1agbA1 ARG 202 HB3 -0.01 -0.07 0.03 -0.04 1.80 1.70 1agbA1 ARG 202 HG2 -1.10 -0.01 -0.32 -0.04 1.67 0.20 1agbA1 ARG 202 HG3 -0.66 0.04 -0.12 -0.04 1.67 0.88 1agbA1 ARG 202 HD2 -0.48 -0.02 -0.13 -0.04 3.22 2.55 1agbA1 ARG 202 HD3 -2.40 0.01 -0.14 -0.04 3.22 0.65 1agbA1 CYS 203 H 0.21 0.64 0.35 -0.55 8.50 9.14 1agbA1 CYS 203 HA 0.09 0.23 1.05 -0.75 4.58 5.20 1agbA1 CYS 203 HB2 -0.28 -0.04 -0.10 -0.04 2.97 2.51 1agbA1 CYS 203 HB3 -0.16 -0.03 0.12 -0.04 2.97 2.86 1agbA1 TRP 204 H 0.14 0.73 0.39 -0.55 7.97 8.68 1agbA1 TRP 204 HA 0.13 0.23 1.02 -0.75 4.62 5.24 1agbA1 TRP 204 HB2 -0.47 -0.03 0.06 -0.04 3.23 2.75 1agbA1 TRP 204 HB3 0.03 0.02 -0.09 -0.04 3.23 3.15 1agbA1 TRP 204 HD1 -0.43 0.09 -0.15 -0.04 7.22 6.69 1agbA1 TRP 204 HE1 -0.10 -0.04 -0.14 -0.04 10.20 9.88 1agbA1 TRP 204 HE3 0.21 0.04 -0.08 -0.04 7.59 7.73 1agbA1 TRP 204 HZ2 -0.23 -0.01 -0.10 -0.04 7.44 7.05 1agbA1 TRP 204 HZ3 0.30 0.01 -0.10 -0.04 7.13 7.29 1agbA1 TRP 204 HH2 0.04 0.00 -0.09 -0.04 7.19 7.10 1agbA1 ALA 205 H 0.41 0.47 0.31 -0.55 8.40 9.04 1agbA1 ALA 205 HA 0.20 0.24 0.74 -0.75 4.34 4.76 1agbA1 ALA 205 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.32 1agbA1 LEU 206 H 0.29 0.49 0.32 -0.55 8.37 8.93 1agbA1 LEU 206 HA 0.28 0.19 1.12 -0.75 4.35 5.19 1agbA1 LEU 206 HB2 0.18 0.02 0.07 -0.04 1.64 1.87 1agbA1 LEU 206 HB3 0.14 -0.01 0.07 -0.04 1.64 1.80 1agbA1 LEU 206 HG 0.41 -0.09 -0.42 -0.04 1.64 1.50 1agbA1 LEU 206 HD13 0.05 0.00 -0.10 -0.04 0.93 0.84 1agbA1 LEU 206 HD23 0.34 0.02 0.00 -0.04 0.89 1.21 1agbA1 GLY 207 H 0.02 0.22 0.20 -0.55 8.43 8.32 1agbA1 GLY 207 HA2 0.01 -0.07 0.31 -0.51 4.01 3.74 1agbA1 GLY 207 HA3 0.08 0.07 0.39 -0.51 4.01 4.04 1agbA1 PHE 208 H -0.13 0.19 -0.17 -0.55 8.34 7.68 1agbA1 PHE 208 HA 0.03 0.41 0.64 -0.75 4.62 4.94 1agbA1 PHE 208 HB2 -0.49 0.11 -0.10 -0.04 3.15 2.64 1agbA1 PHE 208 HB3 -0.24 -0.06 -0.29 -0.04 3.06 2.43 1agbA1 PHE 208 HD2 0.11 0.10 -0.37 -0.04 7.28 7.07 1agbA1 PHE 208 HE2 0.09 0.20 -0.20 -0.04 7.38 7.43 1agbA1 PHE 208 HZ 0.10 -0.00 -0.39 -0.04 7.32 6.98 1agbA1 TYR 209 H 0.35 0.66 0.28 -0.55 8.29 9.03 1agbA1 TYR 209 HA 0.37 -0.05 0.49 -0.75 4.56 4.62 1agbA1 TYR 209 HB2 0.19 0.03 -0.14 -0.04 3.06 3.09 1agbA1 TYR 209 HB3 0.18 -0.03 0.11 -0.04 2.98 3.19 1agbA1 TYR 209 HD2 0.25 0.20 -0.04 -0.04 7.15 7.52 1agbA1 TYR 209 HE2 0.21 0.09 -0.04 -0.04 6.85 7.07 1agbA1 PRO 210 HA -0.89 0.11 0.37 -0.51 4.44 3.52 1agbA1 PRO 210 HB2 -0.31 -0.11 0.15 -0.04 2.28 1.97 1agbA1 PRO 210 HB3 -0.61 0.07 0.16 -0.04 2.02 1.61 1agbA1 PRO 210 HG2 -0.16 -0.01 0.04 -0.04 2.03 1.86 1agbA1 PRO 210 HG3 -0.12 0.10 0.10 -0.04 2.03 2.06 1agbA1 PRO 210 HD2 0.04 0.05 0.41 -0.04 3.68 4.14 1agbA1 PRO 210 HD3 0.07 0.19 0.13 -0.04 3.65 4.00 1agbA1 ALA 211 H -0.51 0.10 0.11 -0.55 8.40 7.56 1agbA1 ALA 211 HA -0.16 0.12 0.33 -0.75 4.34 3.87 1agbA1 ALA 211 HB3 -1.04 0.00 0.00 -0.04 1.41 0.34 1agbA1 GLU 212 H -0.14 -0.02 -0.26 -0.55 8.60 7.64 1agbA1 GLU 212 HA -0.07 0.02 0.48 -0.75 4.29 3.97 1agbA1 GLU 212 HB2 -0.11 -0.03 0.05 -0.04 2.09 1.96 1agbA1 GLU 212 HB3 -0.14 -0.00 0.03 -0.04 1.99 1.83 1agbA1 GLU 212 HG2 -0.09 0.01 -0.07 -0.04 2.34 2.15 1agbA1 GLU 212 HG3 -0.11 0.01 -0.28 -0.04 2.34 1.93 1agbA1 ILE 213 H -0.05 0.28 0.27 -0.55 8.25 8.20 1agbA1 ILE 213 HA -0.08 0.17 0.64 -0.75 4.18 4.15 1agbA1 ILE 213 HB -0.23 0.15 -0.39 -0.04 1.89 1.39 1agbA1 ILE 213 HG12 -0.19 -0.10 -0.14 -0.04 1.49 1.02 1agbA1 ILE 213 HG13 -0.14 0.20 0.11 -0.04 1.21 1.35 1agbA1 ILE 213 HG23 -0.11 -0.01 -0.23 -0.04 0.93 0.53 1agbA1 ILE 213 HD13 -0.80 -0.02 -0.17 -0.04 0.88 -0.14 1agbA1 THR 214 H -0.08 0.45 0.24 -0.55 8.28 8.33 1agbA1 THR 214 HA -0.05 0.15 0.93 -0.75 4.39 4.67 1agbA1 THR 214 HB -0.04 -0.05 0.11 -0.04 4.32 4.30 1agbA1 THR 214 HG23 -0.03 0.00 -0.18 -0.04 1.22 0.97 1agbA1 LEU 215 H -0.04 0.22 0.13 -0.55 8.37 8.14 1agbA1 LEU 215 HA -0.08 0.41 1.08 -0.75 4.35 5.02 1agbA1 LEU 215 HB2 -0.04 -0.02 -0.01 -0.04 1.64 1.53 1agbA1 LEU 215 HB3 -0.10 -0.00 -0.09 -0.04 1.64 1.40 1agbA1 LEU 215 HG -0.07 -0.05 -0.26 -0.04 1.64 1.21 1agbA1 LEU 215 HD13 -0.00 0.02 -0.29 -0.04 0.93 0.62 1agbA1 LEU 215 HD23 -0.10 0.03 -0.19 -0.04 0.89 0.59 1agbA1 THR 216 H -0.08 0.49 0.31 -0.55 8.28 8.45 1agbA1 THR 216 HA 0.05 0.13 0.74 -0.75 4.39 4.55 1agbA1 THR 216 HB 0.03 -0.03 0.02 -0.04 4.32 4.30 1agbA1 THR 216 HG23 -0.00 -0.01 -0.27 -0.04 1.22 0.91 1agbA1 TRP 217 H 0.28 0.15 0.15 -0.55 7.97 8.00 1agbA1 TRP 217 HA 0.18 0.35 1.03 -0.75 4.62 5.42 1agbA1 TRP 217 HB2 0.11 -0.05 -0.03 -0.04 3.23 3.22 1agbA1 TRP 217 HB3 0.20 0.04 -0.18 -0.04 3.23 3.25 1agbA1 TRP 217 HD1 0.06 -0.03 -0.32 -0.04 7.22 6.90 1agbA1 TRP 217 HE1 0.02 0.33 -0.26 -0.04 10.20 10.25 1agbA1 TRP 217 HE3 0.24 0.03 -0.19 -0.04 7.59 7.63 1agbA1 TRP 217 HZ2 0.01 -0.06 -0.49 -0.04 7.44 6.86 1agbA1 TRP 217 HZ3 0.18 0.09 -0.39 -0.04 7.13 6.98 1agbA1 TRP 217 HH2 0.09 -0.04 -0.18 -0.04 7.19 7.02 1agbA1 GLN 218 H 0.51 0.51 0.29 -0.55 8.47 9.23 1agbA1 GLN 218 HA 0.14 0.25 0.72 -0.75 4.36 4.73 1agbA1 GLN 218 HB2 0.23 -0.01 -0.05 -0.04 2.15 2.27 1agbA1 GLN 218 HB3 0.06 -0.12 -0.47 -0.04 2.02 1.45 1agbA1 GLN 218 HG2 -0.03 -0.03 -0.47 -0.04 2.40 1.83 1agbA1 GLN 218 HG3 -0.03 0.01 -0.46 -0.04 2.39 1.87 1agbA1 GLN 218 HE21 -0.36 0.03 -0.11 -0.04 6.97 6.49 1agbA1 GLN 218 HE22 -0.45 -0.05 -0.18 -0.04 7.69 6.98 1agbA1 ARG 219 H -0.01 0.61 0.13 -0.55 8.46 8.63 1agbA1 ARG 219 HA -0.47 0.42 1.01 -0.75 4.34 4.55 1agbA1 ARG 219 HB2 -0.81 0.03 0.07 -0.04 1.90 1.15 1agbA1 ARG 219 HB3 -0.51 -0.04 0.01 -0.04 1.80 1.22 1agbA1 ARG 219 HG2 -0.06 -0.01 0.05 -0.04 1.67 1.61 1agbA1 ARG 219 HG3 -0.10 -0.01 0.14 -0.04 1.67 1.66 1agbA1 ARG 219 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1agbA1 ARG 219 HD3 -0.09 0.00 -0.07 -0.04 3.22 3.02 1agbA1 ASP 220 H -0.10 0.66 0.21 -0.55 8.40 8.62 1agbA1 ASP 220 HA -0.02 0.05 0.33 -0.75 4.63 4.24 1agbA1 ASP 220 HB2 -0.04 0.18 0.06 -0.04 2.71 2.86 1agbA1 ASP 220 HB3 -0.02 -0.01 0.21 -0.04 2.70 2.84 1agbA1 GLY 221 H 0.03 0.11 -0.32 -0.55 8.43 7.70 1agbA1 GLY 221 HA2 0.04 0.01 0.17 -0.51 4.01 3.72 1agbA1 GLY 221 HA3 0.02 0.12 0.37 -0.51 4.01 4.01 1agbA1 GLU 222 H -0.01 0.37 -0.63 -0.55 8.60 7.78 1agbA1 GLU 222 HA -0.01 0.10 0.78 -0.75 4.29 4.41 1agbA1 GLU 222 HB2 -0.01 0.12 0.06 -0.04 2.09 2.21 1agbA1 GLU 222 HB3 -0.00 -0.02 0.06 -0.04 1.99 1.99 1agbA1 GLU 222 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.29 1agbA1 GLU 222 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 1agbA1 ASP 223 H -0.01 0.14 0.14 -0.55 8.40 8.13 1agbA1 ASP 223 HA 0.05 0.19 0.46 -0.75 4.63 4.58 1agbA1 ASP 223 HB2 0.00 -0.01 0.17 -0.04 2.71 2.83 1agbA1 ASP 223 HB3 0.02 -0.08 0.09 -0.04 2.70 2.69 1agbA1 GLN 224 H 0.14 0.62 0.31 -0.55 8.47 8.98 1agbA1 GLN 224 HA 0.07 0.19 0.86 -0.75 4.36 4.72 1agbA1 GLN 224 HB2 0.20 0.03 0.03 -0.04 2.15 2.37 1agbA1 GLN 224 HB3 0.11 -0.07 0.13 -0.04 2.02 2.15 1agbA1 GLN 224 HG2 0.12 0.05 -0.10 -0.04 2.40 2.42 1agbA1 GLN 224 HG3 0.20 -0.01 -0.15 -0.04 2.39 2.38 1agbA1 GLN 224 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 1agbA1 GLN 224 HE22 0.04 0.24 -0.48 -0.04 7.69 7.45 1agbA1 THR 225 H 0.05 0.19 -0.36 -0.55 8.28 7.61 1agbA1 THR 225 HA 0.06 0.07 0.28 -0.75 4.39 4.05 1agbA1 THR 225 HB 0.02 0.02 0.04 -0.04 4.32 4.36 1agbA1 THR 225 HG23 0.02 0.02 0.04 -0.04 1.22 1.26 1agbA1 GLN 226 H 0.03 0.07 -0.14 -0.55 8.47 7.88 1agbA1 GLN 226 HA 0.02 0.12 0.44 -0.75 4.36 4.19 1agbA1 GLN 226 HB2 0.02 -0.04 0.08 -0.04 2.15 2.17 1agbA1 GLN 226 HB3 0.02 0.04 -0.01 -0.04 2.02 2.03 1agbA1 GLN 226 HG2 0.01 -0.04 0.02 -0.04 2.40 2.35 1agbA1 GLN 226 HG3 0.01 -0.00 0.03 -0.04 2.39 2.39 1agbA1 GLN 226 HE21 0.01 0.01 0.02 -0.04 6.97 6.97 1agbA1 GLN 226 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 1agbA1 ASP 227 H 0.05 0.30 -0.26 -0.55 8.40 7.94 1agbA1 ASP 227 HA 0.02 0.18 0.85 -0.75 4.63 4.92 1agbA1 ASP 227 HB2 0.05 0.03 0.07 -0.04 2.71 2.81 1agbA1 ASP 227 HB3 0.01 -0.03 0.17 -0.04 2.70 2.81 1agbA1 THR 228 H 0.06 0.30 -0.11 -0.55 8.28 7.99 1agbA1 THR 228 HA 0.06 0.23 0.85 -0.75 4.39 4.78 1agbA1 THR 228 HB 0.12 0.06 0.10 -0.04 4.32 4.56 1agbA1 THR 228 HG23 0.25 -0.03 -0.22 -0.04 1.22 1.18 1agbA1 GLU 229 H 0.10 0.65 0.39 -0.55 8.60 9.19 1agbA1 GLU 229 HA 0.04 0.16 0.86 -0.75 4.29 4.59 1agbA1 GLU 229 HB2 0.08 0.03 0.05 -0.04 2.09 2.20 1agbA1 GLU 229 HB3 0.22 -0.09 0.15 -0.04 1.99 2.22 1agbA1 GLU 229 HG2 0.01 0.03 -0.40 -0.04 2.34 1.94 1agbA1 GLU 229 HG3 0.03 0.03 -0.01 -0.04 2.34 2.35 1agbA1 LEU 230 H -0.04 0.24 0.20 -0.55 8.37 8.22 1agbA1 LEU 230 HA -0.11 0.23 1.01 -0.75 4.35 4.72 1agbA1 LEU 230 HB2 -0.01 -0.00 0.03 -0.04 1.64 1.61 1agbA1 LEU 230 HB3 -0.08 -0.02 0.05 -0.04 1.64 1.55 1agbA1 LEU 230 HG -0.07 0.10 0.06 -0.04 1.64 1.68 1agbA1 LEU 230 HD13 0.03 0.01 0.01 -0.04 0.93 0.93 1agbA1 LEU 230 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1agbA1 VAL 231 H -0.61 0.40 0.30 -0.55 8.24 7.78 1agbA1 VAL 231 HA -0.39 0.17 1.01 -0.75 4.13 4.17 1agbA1 VAL 231 HB -0.50 0.03 0.11 -0.04 2.12 1.72 1agbA1 VAL 231 HG13 -1.37 -0.00 -0.08 -0.04 0.97 -0.52 1agbA1 VAL 231 HG23 -1.09 0.03 -0.02 -0.04 0.95 -0.16 1agbA1 GLU 232 H -0.18 0.09 0.14 -0.55 8.60 8.10 1agbA1 GLU 232 HA -0.09 0.04 0.56 -0.75 4.29 4.05 1agbA1 GLU 232 HB2 -0.07 -0.02 0.11 -0.04 2.09 2.07 1agbA1 GLU 232 HB3 -0.07 -0.03 0.11 -0.04 1.99 1.95 1agbA1 GLU 232 HG2 -0.02 0.33 -0.20 -0.04 2.34 2.41 1agbA1 GLU 232 HG3 -0.04 -0.06 0.07 -0.04 2.34 2.27 1agbA1 THR 233 H -0.02 0.07 0.21 -0.55 8.28 7.99 1agbA1 THR 233 HA 0.09 0.22 0.62 -0.75 4.39 4.56 1agbA1 THR 233 HB 0.02 -0.08 0.15 -0.04 4.32 4.36 1agbA1 THR 233 HG23 0.18 0.04 -0.07 -0.04 1.22 1.33 1agbA1 ARG 234 H 0.12 0.45 0.38 -0.55 8.46 8.86 1agbA1 ARG 234 HA 0.11 0.18 0.92 -0.75 4.34 4.80 1agbA1 ARG 234 HB2 0.04 0.04 0.03 -0.04 1.90 1.97 1agbA1 ARG 234 HB3 0.03 0.07 -0.08 -0.04 1.80 1.78 1agbA1 ARG 234 HG2 0.09 -0.02 0.12 -0.04 1.67 1.81 1agbA1 ARG 234 HG3 0.07 0.03 -0.17 -0.04 1.67 1.56 1agbA1 ARG 234 HD2 0.07 -0.01 -0.05 -0.04 3.22 3.19 1agbA1 ARG 234 HD3 0.02 0.05 -0.06 -0.04 3.22 3.20 1agbA1 PRO 235 HA -0.54 0.18 0.65 -0.51 4.44 4.23 1agbA1 PRO 235 HB2 -0.18 -0.06 0.05 -0.04 2.28 2.06 1agbA1 PRO 235 HB3 -0.14 0.06 0.10 -0.04 2.02 1.99 1agbA1 PRO 235 HG2 -0.03 0.03 0.11 -0.04 2.03 2.09 1agbA1 PRO 235 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1agbA1 PRO 235 HD2 0.04 0.09 0.23 -0.04 3.68 4.00 1agbA1 PRO 235 HD3 0.12 0.17 0.20 -0.04 3.65 4.10 1agbA1 ALA 236 H -0.32 0.66 0.34 -0.55 8.40 8.53 1agbA1 ALA 236 HA -0.05 0.19 0.75 -0.75 4.34 4.47 1agbA1 ALA 236 HB3 -0.09 -0.03 -0.01 -0.04 1.41 1.24 1agbA1 GLY 237 H -0.18 0.08 0.06 -0.55 8.43 7.84 1agbA1 GLY 237 HA2 -0.08 0.04 0.28 -0.51 4.01 3.74 1agbA1 GLY 237 HA3 -0.06 0.27 0.82 -0.51 4.01 4.53 1agbA1 ASP 238 H -0.10 0.04 -0.07 -0.55 8.40 7.72 1agbA1 ASP 238 HA -0.05 0.27 0.85 -0.75 4.63 4.94 1agbA1 ASP 238 HB2 -0.03 0.06 0.18 -0.04 2.71 2.87 1agbA1 ASP 238 HB3 -0.04 0.06 -0.01 -0.04 2.70 2.66 1agbA1 ARG 239 H -0.12 0.02 -0.17 -0.55 8.46 7.64 1agbA1 ARG 239 HA -0.04 0.03 0.32 -0.75 4.34 3.90 1agbA1 ARG 239 HB2 -0.02 -0.03 0.14 -0.04 1.90 1.95 1agbA1 ARG 239 HB3 -0.04 0.10 -0.08 -0.04 1.80 1.73 1agbA1 ARG 239 HG2 -0.04 0.11 0.07 -0.04 1.67 1.76 1agbA1 ARG 239 HG3 -0.01 -0.03 -0.34 -0.04 1.67 1.25 1agbA1 ARG 239 HD2 -0.29 -0.05 0.02 -0.04 3.22 2.85 1agbA1 ARG 239 HD3 -0.11 -0.02 0.04 -0.04 3.22 3.09 1agbA1 THR 240 H -0.12 -0.10 -0.39 -0.55 8.28 7.12 1agbA1 THR 240 HA 0.09 0.35 0.55 -0.75 4.39 4.62 1agbA1 THR 240 HB -0.02 0.05 -0.35 -0.04 4.32 3.96 1agbA1 THR 240 HG23 0.03 0.04 -0.17 -0.04 1.22 1.08 1agbA1 PHE 241 H -0.27 0.52 0.23 -0.55 8.34 8.27 1agbA1 PHE 241 HA -0.21 0.17 1.00 -0.75 4.62 4.82 1agbA1 PHE 241 HB2 -0.93 0.07 -0.06 -0.04 3.15 2.19 1agbA1 PHE 241 HB3 -0.32 0.02 0.01 -0.04 3.06 2.73 1agbA1 PHE 241 HD2 -0.05 0.14 -0.21 -0.04 7.28 7.11 1agbA1 PHE 241 HE2 0.08 0.04 0.01 -0.04 7.38 7.47 1agbA1 PHE 241 HZ 0.09 0.07 0.05 -0.04 7.32 7.50 1agbA1 GLN 242 H 0.00 0.51 0.38 -0.55 8.47 8.83 1agbA1 GLN 242 HA 0.18 0.27 1.02 -0.75 4.36 5.08 1agbA1 GLN 242 HB2 0.19 -0.01 -0.02 -0.04 2.15 2.27 1agbA1 GLN 242 HB3 0.33 0.01 0.14 -0.04 2.02 2.46 1agbA1 GLN 242 HG2 0.06 -0.08 -0.14 -0.04 2.40 2.20 1agbA1 GLN 242 HG3 -0.00 0.01 -0.25 -0.04 2.39 2.11 1agbA1 GLN 242 HE21 0.06 0.02 -0.03 -0.04 6.97 6.98 1agbA1 GLN 242 HE22 0.03 -0.07 -0.05 -0.04 7.69 7.56 1agbA1 LYS 243 H 0.42 0.51 0.36 -0.55 8.42 9.16 1agbA1 LYS 243 HA 0.03 0.07 0.45 -0.75 4.32 4.12 1agbA1 LYS 243 HB2 0.34 0.08 -0.22 -0.04 1.87 2.02 1agbA1 LYS 243 HB3 0.18 -0.04 -0.09 -0.04 1.79 1.81 1agbA1 LYS 243 HG2 -0.07 0.00 0.10 -0.04 1.46 1.46 1agbA1 LYS 243 HG3 -0.03 0.08 0.02 -0.04 1.46 1.49 1agbA1 LYS 243 HD2 0.04 0.00 -0.04 -0.04 1.69 1.65 1agbA1 LYS 243 HD3 -0.01 -0.08 -0.11 -0.04 1.68 1.44 1agbA1 LYS 243 HE2 -0.04 -0.07 0.03 -0.04 2.99 2.88 1agbA1 LYS 243 HE3 -0.08 0.11 0.08 -0.04 2.99 3.06 1agbA1 TRP 244 H -0.31 0.23 0.22 -0.55 7.97 7.56 1agbA1 TRP 244 HA -0.22 0.32 0.65 -0.75 4.62 4.62 1agbA1 TRP 244 HB2 -0.72 -0.01 0.06 -0.04 3.23 2.51 1agbA1 TRP 244 HB3 -1.12 0.01 0.03 -0.04 3.23 2.10 1agbA1 TRP 244 HD1 -0.65 0.00 -0.17 -0.04 7.22 6.36 1agbA1 TRP 244 HE1 -0.07 0.01 -0.09 -0.04 10.20 10.01 1agbA1 TRP 244 HE3 -0.17 0.04 -0.54 -0.04 7.59 6.88 1agbA1 TRP 244 HZ2 -0.05 0.01 -0.08 -0.04 7.44 7.27 1agbA1 TRP 244 HZ3 -0.08 0.02 -0.16 -0.04 7.13 6.86 1agbA1 TRP 244 HH2 -0.07 0.00 -0.12 -0.04 7.19 6.96 1agbA1 ALA 245 H 0.20 0.42 0.33 -0.55 8.40 8.80 1agbA1 ALA 245 HA 0.27 0.34 0.90 -0.75 4.34 5.10 1agbA1 ALA 245 HB3 0.19 -0.01 -0.08 -0.04 1.41 1.47 1agbA1 ALA 246 H 0.33 0.63 0.37 -0.55 8.40 9.19 1agbA1 ALA 246 HA 0.16 0.33 1.26 -0.75 4.34 5.33 1agbA1 ALA 246 HB3 -0.01 -0.03 -0.03 -0.04 1.41 1.30 1agbA1 VAL 247 H -0.42 0.55 0.38 -0.55 8.24 8.21 1agbA1 VAL 247 HA -0.20 0.23 0.86 -0.75 4.13 4.27 1agbA1 VAL 247 HB -0.53 -0.01 -0.25 -0.04 2.12 1.29 1agbA1 VAL 247 HG13 -1.37 0.00 -0.06 -0.04 0.97 -0.50 1agbA1 VAL 247 HG23 -0.17 0.05 -0.09 -0.04 0.95 0.70 1agbA1 VAL 248 H -0.18 0.26 0.20 -0.55 8.24 7.97 1agbA1 VAL 248 HA -0.25 0.21 0.95 -0.75 4.13 4.29 1agbA1 VAL 248 HB -0.10 0.01 0.15 -0.04 2.12 2.13 1agbA1 VAL 248 HG13 -0.10 -0.01 -0.20 -0.04 0.97 0.62 1agbA1 VAL 248 HG23 -0.10 -0.00 -0.05 -0.04 0.95 0.75 1agbA1 VAL 249 H -0.30 0.69 0.33 -0.55 8.24 8.41 1agbA1 VAL 249 HA -0.17 0.21 0.83 -0.75 4.13 4.25 1agbA1 VAL 249 HB -0.38 0.05 -0.03 -0.04 2.12 1.72 1agbA1 VAL 249 HG13 -1.28 0.02 -0.30 -0.04 0.97 -0.63 1agbA1 VAL 249 HG23 -0.28 0.02 -0.22 -0.04 0.95 0.43 1agbA1 PRO 250 HA 0.00 0.26 0.85 -0.51 4.44 5.04 1agbA1 PRO 250 HB2 0.05 -0.02 0.01 -0.04 2.28 2.29 1agbA1 PRO 250 HB3 0.04 0.07 0.14 -0.04 2.02 2.23 1agbA1 PRO 250 HG2 0.06 0.04 0.07 -0.04 2.03 2.15 1agbA1 PRO 250 HG3 0.02 0.05 0.04 -0.04 2.03 2.10 1agbA1 PRO 250 HD2 0.12 0.06 0.17 -0.04 3.68 3.99 1agbA1 PRO 250 HD3 0.05 0.17 0.21 -0.04 3.65 4.05 1agbA1 SER 251 H 0.02 0.67 0.20 -0.55 8.46 8.80 1agbA1 SER 251 HA 0.03 -0.06 0.35 -0.75 4.49 4.05 1agbA1 SER 251 HB2 0.02 0.10 0.14 -0.04 3.95 4.17 1agbA1 SER 251 HB3 0.03 -0.01 -0.06 -0.04 3.93 3.86 1agbA1 GLY 252 H 0.10 0.08 0.16 -0.55 8.43 8.22 1agbA1 GLY 252 HA2 0.10 0.01 0.37 -0.51 4.01 3.97 1agbA1 GLY 252 HA3 0.07 0.24 0.79 -0.51 4.01 4.60 1agbA1 GLU 253 H 0.09 0.52 -0.16 -0.55 8.60 8.50 1agbA1 GLU 253 HA 0.12 0.17 0.77 -0.75 4.29 4.60 1agbA1 GLU 253 HB2 0.16 0.13 0.04 -0.04 2.09 2.38 1agbA1 GLU 253 HB3 0.16 -0.04 0.14 -0.04 1.99 2.20 1agbA1 GLU 253 HG2 0.07 0.02 -0.20 -0.04 2.34 2.20 1agbA1 GLU 253 HG3 0.08 0.08 -0.28 -0.04 2.34 2.18 1agbA1 GLU 254 H 0.17 0.05 -0.18 -0.55 8.60 8.10 1agbA1 GLU 254 HA 0.16 0.09 0.26 -0.75 4.29 4.05 1agbA1 GLU 254 HB2 0.40 -0.00 0.01 -0.04 2.09 2.46 1agbA1 GLU 254 HB3 0.45 0.05 -0.04 -0.04 1.99 2.41 1agbA1 GLU 254 HG2 -0.19 0.05 -0.06 -0.04 2.34 2.09 1agbA1 GLU 254 HG3 -0.02 0.04 -0.07 -0.04 2.34 2.25 1agbA1 GLN 255 H 0.19 0.10 -0.30 -0.55 8.47 7.91 1agbA1 GLN 255 HA 0.21 0.18 0.60 -0.75 4.36 4.60 1agbA1 GLN 255 HB2 0.10 0.01 0.04 -0.04 2.15 2.26 1agbA1 GLN 255 HB3 0.09 0.03 0.10 -0.04 2.02 2.20 1agbA1 GLN 255 HG2 0.12 -0.08 -0.01 -0.04 2.40 2.39 1agbA1 GLN 255 HG3 0.04 0.02 0.02 -0.04 2.39 2.43 1agbA1 GLN 255 HE21 0.07 0.42 0.01 -0.04 6.97 7.43 1agbA1 GLN 255 HE22 0.16 -0.14 -0.10 -0.04 7.69 7.58 1agbA1 ARG 256 H 0.19 0.42 -0.35 -0.55 8.46 8.17 1agbA1 ARG 256 HA 0.04 0.06 0.49 -0.75 4.34 4.18 1agbA1 ARG 256 HB2 0.01 0.22 0.13 -0.04 1.90 2.21 1agbA1 ARG 256 HB3 -0.13 -0.12 0.17 -0.04 1.80 1.68 1agbA1 ARG 256 HG2 0.02 -0.01 0.02 -0.04 1.67 1.66 1agbA1 ARG 256 HG3 0.07 -0.06 -0.00 -0.04 1.67 1.63 1agbA1 ARG 256 HD2 0.04 -0.00 0.02 -0.04 3.22 3.23 1agbA1 ARG 256 HD3 0.06 0.01 0.06 -0.04 3.22 3.31 1agbA1 TYR 257 H 0.35 0.37 -0.39 -0.55 8.29 8.06 1agbA1 TYR 257 HA 0.23 0.37 1.22 -0.75 4.56 5.63 1agbA1 TYR 257 HB2 0.13 0.07 0.11 -0.04 3.06 3.33 1agbA1 TYR 257 HB3 0.24 -0.04 -0.06 -0.04 2.98 3.08 1agbA1 TYR 257 HD2 -0.02 0.03 -0.12 -0.04 7.15 7.00 1agbA1 TYR 257 HE2 -0.05 -0.00 -0.11 -0.04 6.85 6.65 1agbA1 THR 258 H 0.48 0.40 0.35 -0.55 8.28 8.96 1agbA1 THR 258 HA 0.22 0.28 0.97 -0.75 4.39 5.10 1agbA1 THR 258 HB -0.14 0.04 -0.03 -0.04 4.32 4.15 1agbA1 THR 258 HG23 0.10 -0.00 -0.27 -0.04 1.22 1.01 1agbA1 CYS 259 H -0.31 0.76 0.41 -0.55 8.50 8.80 1agbA1 CYS 259 HA -0.64 0.28 0.99 -0.75 4.58 4.46 1agbA1 CYS 259 HB2 -2.01 -0.05 -0.06 -0.04 2.97 0.81 1agbA1 CYS 259 HB3 -0.58 -0.03 0.03 -0.04 2.97 2.35 1agbA1 HIS 260 H -0.08 0.56 0.38 -0.55 8.41 8.71 1agbA1 HIS 260 HA -0.10 0.49 1.10 -0.75 4.63 5.37 1agbA1 HIS 260 HB2 -0.07 -0.10 0.03 -0.04 3.26 3.08 1agbA1 HIS 260 HB3 -0.05 0.05 -0.04 -0.04 3.20 3.11 1agbA1 HIS 260 HD2 -0.06 0.12 -0.23 -0.04 6.97 6.76 1agbA1 HIS 260 HE1 0.00 -0.01 -0.14 -0.04 7.75 7.56 1agbA1 VAL 261 H -0.04 0.54 0.30 -0.55 8.24 8.49 1agbA1 VAL 261 HA -0.06 0.36 1.07 -0.75 4.13 4.75 1agbA1 VAL 261 HB -0.04 -0.08 0.06 -0.04 2.12 2.01 1agbA1 VAL 261 HG13 -0.08 0.01 -0.20 -0.04 0.97 0.66 1agbA1 VAL 261 HG23 -0.09 0.01 -0.30 -0.04 0.95 0.54 1agbA1 GLN 262 H -0.04 0.45 0.30 -0.55 8.47 8.64 1agbA1 GLN 262 HA -0.00 0.16 0.95 -0.75 4.36 4.72 1agbA1 GLN 262 HB2 -0.04 -0.07 0.08 -0.04 2.15 2.09 1agbA1 GLN 262 HB3 -0.03 0.05 -0.02 -0.04 2.02 1.98 1agbA1 GLN 262 HG2 -0.00 0.05 -0.13 -0.04 2.40 2.28 1agbA1 GLN 262 HG3 -0.01 -0.00 -0.25 -0.04 2.39 2.09 1agbA1 GLN 262 HE21 -0.03 -0.02 -0.09 -0.04 6.97 6.80 1agbA1 GLN 262 HE22 -0.02 -0.00 -0.14 -0.04 7.69 7.49 1agbA1 HIS 263 H 0.03 0.40 0.15 -0.55 8.41 8.44 1agbA1 HIS 263 HA -0.08 0.18 0.60 -0.75 4.63 4.57 1agbA1 HIS 263 HB2 -0.17 0.05 -0.14 -0.04 3.26 2.97 1agbA1 HIS 263 HB3 -0.06 -0.03 -0.07 -0.04 3.20 3.01 1agbA1 HIS 263 HD2 -0.26 0.04 0.01 -0.04 6.97 6.71 1agbA1 HIS 263 HE1 0.14 0.28 -0.30 -0.04 7.75 7.82 1agbA1 GLU 264 H -0.71 0.26 0.09 -0.55 8.60 7.69 1agbA1 GLU 264 HA -0.08 0.15 0.40 -0.75 4.29 4.01 1agbA1 GLU 264 HB2 -0.08 0.03 0.12 -0.04 2.09 2.12 1agbA1 GLU 264 HB3 -0.18 -0.03 0.08 -0.04 1.99 1.82 1agbA1 GLU 264 HG2 -0.33 -0.00 0.06 -0.04 2.34 2.03 1agbA1 GLU 264 HG3 -0.09 0.06 -0.13 -0.04 2.34 2.14 1agbA1 GLY 265 H 0.49 0.03 -0.47 -0.55 8.43 7.92 1agbA1 GLY 265 HA2 0.13 0.16 0.52 -0.51 4.01 4.31 1agbA1 GLY 265 HA3 0.27 0.03 -0.02 -0.51 4.01 3.78 1agbA1 LEU 266 H 0.12 0.37 -0.41 -0.55 8.37 7.89 1agbA1 LEU 266 HA 0.06 0.16 0.81 -0.75 4.35 4.63 1agbA1 LEU 266 HB2 0.06 0.05 0.08 -0.04 1.64 1.79 1agbA1 LEU 266 HB3 0.03 0.14 -0.11 -0.04 1.64 1.67 1agbA1 LEU 266 HG 0.08 -0.10 -0.11 -0.04 1.64 1.47 1agbA1 LEU 266 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.79 1agbA1 LEU 266 HD23 0.03 0.04 -0.00 -0.04 0.89 0.92 1agbA1 PRO 267 HA 0.02 0.08 0.40 -0.51 4.44 4.43 1agbA1 PRO 267 HB2 0.02 -0.01 0.02 -0.04 2.28 2.26 1agbA1 PRO 267 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1agbA1 PRO 267 HG2 0.02 -0.06 0.15 -0.04 2.03 2.10 1agbA1 PRO 267 HG3 0.02 0.02 0.10 -0.04 2.03 2.13 1agbA1 PRO 267 HD2 0.03 0.10 0.26 -0.04 3.68 4.02 1agbA1 PRO 267 HD3 0.04 0.20 0.17 -0.04 3.65 4.01 1agbA1 LYS 268 H 0.02 0.21 -0.04 -0.55 8.42 8.06 1agbA1 LYS 268 HA 0.01 0.19 0.80 -0.75 4.32 4.56 1agbA1 LYS 268 HB2 0.01 -0.04 0.04 -0.04 1.87 1.83 1agbA1 LYS 268 HB3 0.01 0.05 0.06 -0.04 1.79 1.87 1agbA1 LYS 268 HG2 0.01 0.07 -0.08 -0.04 1.46 1.42 1agbA1 LYS 268 HG3 0.01 -0.10 -0.36 -0.04 1.46 0.97 1agbA1 LYS 268 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1agbA1 LYS 268 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1agbA1 LYS 268 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 1agbA1 LYS 268 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1agbA1 PRO 269 HA 0.01 0.11 0.65 -0.51 4.44 4.70 1agbA1 PRO 269 HB2 0.03 0.02 -0.05 -0.04 2.28 2.24 1agbA1 PRO 269 HB3 0.01 -0.02 0.12 -0.04 2.02 2.08 1agbA1 PRO 269 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 1agbA1 PRO 269 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 1agbA1 PRO 269 HD2 0.01 0.07 0.24 -0.04 3.68 3.96 1agbA1 PRO 269 HD3 0.00 0.17 0.09 -0.04 3.65 3.87 1agbA1 LEU 270 H -0.01 0.42 0.35 -0.55 8.37 8.58 1agbA1 LEU 270 HA -0.02 0.20 0.90 -0.75 4.35 4.67 1agbA1 LEU 270 HB2 -0.04 -0.08 0.03 -0.04 1.64 1.51 1agbA1 LEU 270 HB3 -0.03 0.02 -0.01 -0.04 1.64 1.57 1agbA1 LEU 270 HG -0.00 0.02 0.03 -0.04 1.64 1.64 1agbA1 LEU 270 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.87 1agbA1 LEU 270 HD23 0.00 0.03 -0.10 -0.04 0.89 0.78 1agbA1 THR 271 H -0.07 0.29 0.22 -0.55 8.28 8.16 1agbA1 THR 271 HA -0.38 0.37 0.95 -0.75 4.39 4.57 1agbA1 THR 271 HB -0.08 -0.03 0.10 -0.04 4.32 4.27 1agbA1 THR 271 HG23 -0.21 -0.01 -0.11 -0.04 1.22 0.84 1agbA1 LEU 272 H -0.24 0.55 0.36 -0.55 8.37 8.50 1agbA1 LEU 272 HA -0.03 0.18 0.79 -0.75 4.35 4.53 1agbA1 LEU 272 HB2 -0.08 -0.07 -0.15 -0.04 1.64 1.30 1agbA1 LEU 272 HB3 0.03 0.01 0.05 -0.04 1.64 1.68 1agbA1 LEU 272 HG -0.01 0.08 -0.16 -0.04 1.64 1.51 1agbA1 LEU 272 HD13 -0.09 -0.03 -0.35 -0.04 0.93 0.42 1agbA1 LEU 272 HD23 0.05 -0.01 -0.25 -0.04 0.89 0.64 1agbA1 ARG 273 H 0.07 0.30 0.20 -0.55 8.46 8.49 1agbA1 ARG 273 HA 0.28 0.13 0.83 -0.75 4.34 4.83 1agbA1 ARG 273 HB2 0.24 0.05 0.16 -0.04 1.90 2.31 1agbA1 ARG 273 HB3 0.16 0.10 -0.01 -0.04 1.80 2.01 1agbA1 ARG 273 HG2 0.06 -0.09 -0.09 -0.04 1.67 1.52 1agbA1 ARG 273 HG3 0.08 0.01 -0.20 -0.04 1.67 1.52 1agbA1 ARG 273 HD2 0.04 -0.05 -0.04 -0.04 3.22 3.13 1agbA1 ARG 273 HD3 0.09 0.04 -0.01 -0.04 3.22 3.30 1agbA1 TRP 274 H 0.49 0.20 0.11 -0.55 7.97 8.21 1agbA1 TRP 274 HA 0.13 0.06 0.45 -0.75 4.62 4.51 1agbA1 TRP 274 HB2 0.16 0.01 0.01 -0.04 3.23 3.37 1agbA1 TRP 274 HB3 0.08 -0.02 0.06 -0.04 3.23 3.31 1agbA1 TRP 274 HD1 0.08 0.11 -0.14 -0.04 7.22 7.23 1agbA1 TRP 274 HE1 -0.03 0.06 -0.10 -0.04 10.20 10.09 1agbA1 TRP 274 HE3 -0.06 -0.04 -0.10 -0.04 7.59 7.34 1agbA1 TRP 274 HZ2 -0.26 0.06 -0.04 -0.04 7.44 7.16 1agbA1 TRP 274 HZ3 -0.20 -0.07 -0.05 -0.04 7.13 6.77 1agbA1 TRP 274 HH2 -0.34 0.00 -0.04 -0.04 7.19 6.77 1agbA1 GLU 275 H 0.01 0.22 0.15 -0.55 8.60 8.43 1agbA1 GLU 275 HA -0.31 0.18 0.83 -0.75 4.29 4.24 1agbA1 GLU 275 HB2 -0.06 0.00 0.26 -0.04 2.09 2.26 1agbA1 GLU 275 HB3 -0.13 -0.02 0.10 -0.04 1.99 1.89 1agbA1 GLU 275 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.24 1agbA1 GLU 275 HG3 -0.01 0.09 -0.25 -0.04 2.34 2.13 1agbA1 PRO 276 HA -0.84 0.09 0.21 -0.51 4.44 3.38 1agbA1 PRO 276 HB2 -0.49 0.03 0.04 -0.04 2.28 1.82 1agbA1 PRO 276 HB3 -0.72 0.02 0.03 -0.04 2.02 1.31 1agbA1 PRO 276 HG2 -0.78 0.03 -0.00 -0.04 2.03 1.23 1agbA1 PRO 276 HG3 -3.03 -0.00 -0.08 -0.04 2.03 -1.13 1agbA1 PRO 276 HD2 -0.52 0.10 0.10 -0.04 3.68 3.33 1agbA1 PRO 276 HD3 -0.86 0.42 -0.19 -0.04 3.65 2.98