============================================================================= 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 -28.783 -61.214 27.432 -99.200 -91.000 TYR 7 0.840 -40.593 -51.922 22.458 -99.200 -91.000 PHE 8 1.000 -41.027 -52.279 30.988 -99.200 -91.000 PHE 22 1.000 -48.384 -45.152 23.428 -99.200 -91.000 TYR 27 0.840 -36.114 -49.933 30.432 -99.200 -91.000 PHE 33 1.000 -34.599 -51.067 22.637 -99.200 -91.000 PHE 36 1.000 -44.599 -42.038 20.001 -99.200 -91.000 TRP 51 1.040 -27.073 -50.779 22.832 -99.200 -91.000 TRP6 51 1.020 -29.243 -51.631 22.396 -99.200 -91.000 TYR 59 0.840 -35.176 -49.608 14.799 -99.200 -91.000 TRP 60 1.040 -33.848 -44.714 13.964 -99.200 -91.000 TRP6 60 1.020 -34.071 -45.109 16.295 -99.200 -91.000 PHE 67 1.000 -43.159 -47.510 19.741 -99.200 -91.000 TYR 84 0.840 -64.772 -52.526 27.319 -99.200 -91.000 TYR 85 0.840 -63.271 -51.581 34.320 -99.200 -91.000 HIS 93 0.900 -60.525 -43.407 34.710 -99.200 -91.000 TYR 99 0.840 -45.162 -54.190 23.185 -99.200 -91.000 HIS 113 0.900 -43.290 -62.206 29.988 -99.200 -91.000 TYR 116 0.840 -52.664 -54.357 26.637 -99.200 -91.000 TYR 118 0.840 -59.182 -48.431 33.033 -99.200 -91.000 TYR 123 0.840 -59.117 -54.738 30.713 -99.200 -91.000 TRP 133 1.040 -56.467 -63.357 24.507 -99.200 -91.000 TRP6 133 1.020 -54.722 -61.772 24.265 -99.200 -91.000 TRP 147 1.040 -57.889 -57.949 21.943 -99.200 -91.000 TRP6 147 1.020 -56.306 -57.491 23.633 -99.200 -91.000 TYR 159 0.840 -43.480 -57.929 18.810 -99.200 -91.000 TRP 167 1.040 -36.727 -55.999 15.333 -99.200 -91.000 TRP6 167 1.020 -35.085 -54.820 14.112 -99.200 -91.000 TYR 171 0.840 -33.125 -54.086 19.208 -99.200 -91.000 HIS 188 0.900 -18.860 -49.659 51.217 -99.200 -91.000 HIS 191 0.900 -20.045 -50.217 64.032 -99.200 -91.000 HIS 192 0.900 -23.619 -46.068 59.150 -99.200 -91.000 HIS 197 0.900 -27.856 -48.910 75.315 -99.200 -91.000 TRP 204 1.040 -23.215 -49.023 51.926 -99.200 -91.000 TRP6 204 1.020 -24.626 -47.383 50.972 -99.200 -91.000 PHE 208 1.000 -26.345 -53.772 42.101 -99.200 -91.000 TYR 209 0.840 -26.746 -53.819 32.862 -99.200 -91.000 TRP 217 1.040 -26.677 -57.319 56.835 -99.200 -91.000 TRP6 217 1.020 -24.425 -57.317 57.540 -99.200 -91.000 PHE 241 1.000 -29.878 -50.732 37.698 -99.200 -91.000 TRP 244 1.040 -28.870 -48.575 51.766 -99.200 -91.000 TRP6 244 1.020 -30.276 -48.838 53.657 -99.200 -91.000 TYR 257 0.840 -25.597 -59.519 63.453 -99.200 -91.000 HIS 260 0.900 -23.721 -64.937 53.659 -99.200 -91.000 HIS 263 0.900 -24.549 -58.443 39.588 -99.200 -91.000 TRP 274 1.040 -17.406 -52.575 60.951 -99.200 -91.000 TRP6 274 1.020 -17.126 -52.478 63.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1agcA1 GLY 1 HA2 -0.02 -0.27 0.38 -0.51 4.01 3.59 1agcA1 GLY 1 HA3 -0.01 -0.02 0.10 -0.51 4.01 3.57 1agcA1 SER 2 H -0.07 0.26 0.27 -0.55 8.46 8.37 1agcA1 SER 2 HA -0.18 0.16 0.72 -0.75 4.49 4.44 1agcA1 SER 2 HB2 -0.40 0.02 0.06 -0.04 3.95 3.59 1agcA1 SER 2 HB3 -0.14 0.10 -0.13 -0.04 3.93 3.72 1agcA1 HIS 3 H -0.04 0.36 0.26 -0.55 8.41 8.44 1agcA1 HIS 3 HA 0.04 0.23 1.04 -0.75 4.63 5.19 1agcA1 HIS 3 HB2 0.02 -0.04 -0.09 -0.04 3.26 3.12 1agcA1 HIS 3 HB3 0.04 -0.02 -0.07 -0.04 3.20 3.11 1agcA1 HIS 3 HD2 0.00 -0.01 -0.20 -0.04 6.97 6.72 1agcA1 HIS 3 HE1 0.05 0.19 -0.02 -0.04 7.75 7.92 1agcA1 SER 4 H 0.19 0.21 0.23 -0.55 8.46 8.55 1agcA1 SER 4 HA 0.13 0.25 1.09 -0.75 4.49 5.20 1agcA1 SER 4 HB2 0.08 0.13 0.01 -0.04 3.95 4.13 1agcA1 SER 4 HB3 0.07 -0.00 -0.19 -0.04 3.93 3.77 1agcA1 MET 5 H 0.16 0.54 0.39 -0.55 8.47 9.01 1agcA1 MET 5 HA 0.25 0.34 1.09 -0.75 4.52 5.45 1agcA1 MET 5 HB2 0.24 -0.01 0.13 -0.04 2.15 2.47 1agcA1 MET 5 HB3 0.24 -0.12 0.21 -0.04 2.03 2.32 1agcA1 MET 5 HG2 0.36 -0.06 -0.11 -0.04 2.63 2.78 1agcA1 MET 5 HG3 0.40 0.23 0.18 -0.04 2.56 3.33 1agcA1 MET 5 HE3 0.40 -0.00 0.04 -0.04 2.10 2.49 1agcA1 ARG 6 H 0.18 0.61 0.33 -0.55 8.46 9.02 1agcA1 ARG 6 HA -0.04 0.27 0.81 -0.75 4.34 4.63 1agcA1 ARG 6 HB2 -0.03 -0.02 -0.35 -0.04 1.90 1.46 1agcA1 ARG 6 HB3 -0.21 -0.02 -0.07 -0.04 1.80 1.46 1agcA1 ARG 6 HG2 -0.55 -0.03 -0.14 -0.04 1.67 0.91 1agcA1 ARG 6 HG3 -0.75 0.01 -0.01 -0.04 1.67 0.88 1agcA1 ARG 6 HD2 -0.16 -0.13 -0.41 -0.04 3.22 2.47 1agcA1 ARG 6 HD3 -0.06 0.14 -0.09 -0.04 3.22 3.16 1agcA1 TYR 7 H -0.37 0.61 0.40 -0.55 8.29 8.38 1agcA1 TYR 7 HA -0.13 0.29 1.09 -0.75 4.56 5.06 1agcA1 TYR 7 HB2 -1.58 -0.03 0.15 -0.04 3.06 1.57 1agcA1 TYR 7 HB3 -0.40 -0.01 -0.07 -0.04 2.98 2.47 1agcA1 TYR 7 HD2 0.04 0.02 -0.22 -0.04 7.15 6.94 1agcA1 TYR 7 HE2 0.26 -0.01 -0.14 -0.04 6.85 6.92 1agcA1 PHE 8 H 0.20 0.71 0.30 -0.55 8.34 8.99 1agcA1 PHE 8 HA -0.01 0.28 1.10 -0.75 4.62 5.24 1agcA1 PHE 8 HB2 0.02 -0.03 0.23 -0.04 3.15 3.33 1agcA1 PHE 8 HB3 -0.02 0.02 0.07 -0.04 3.06 3.09 1agcA1 PHE 8 HD2 0.00 0.06 -0.07 -0.04 7.28 7.23 1agcA1 PHE 8 HE2 -0.19 0.01 -0.13 -0.04 7.38 7.03 1agcA1 PHE 8 HZ -0.18 0.02 -0.14 -0.04 7.32 6.98 1agcA1 ASP 9 H 0.08 0.66 0.34 -0.55 8.40 8.94 1agcA1 ASP 9 HA -0.07 0.38 1.23 -0.75 4.63 5.42 1agcA1 ASP 9 HB2 0.19 -0.09 0.10 -0.04 2.71 2.87 1agcA1 ASP 9 HB3 0.10 0.03 -0.05 -0.04 2.70 2.74 1agcA1 THR 10 H -0.20 0.71 0.42 -0.55 8.28 8.66 1agcA1 THR 10 HA 0.06 0.19 1.02 -0.75 4.39 4.92 1agcA1 THR 10 HB -0.03 -0.04 0.15 -0.04 4.32 4.37 1agcA1 THR 10 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.09 1agcA1 ALA 11 H 0.14 0.68 0.36 -0.55 8.40 9.03 1agcA1 ALA 11 HA 0.22 0.36 0.92 -0.75 4.34 5.09 1agcA1 ALA 11 HB3 0.31 -0.03 0.06 -0.04 1.41 1.71 1agcA1 MET 12 H 0.11 0.66 0.19 -0.55 8.47 8.89 1agcA1 MET 12 HA 0.07 0.27 1.08 -0.75 4.52 5.19 1agcA1 MET 12 HB2 0.04 -0.06 -0.15 -0.04 2.15 1.94 1agcA1 MET 12 HB3 0.04 -0.03 0.09 -0.04 2.03 2.09 1agcA1 MET 12 HG2 0.01 0.23 -0.06 -0.04 2.63 2.77 1agcA1 MET 12 HG3 0.01 -0.10 -0.11 -0.04 2.56 2.31 1agcA1 MET 12 HE3 0.00 0.01 -0.11 -0.04 2.10 1.97 1agcA1 SER 13 H 0.08 0.58 0.35 -0.55 8.46 8.92 1agcA1 SER 13 HA 0.06 0.06 0.69 -0.75 4.49 4.54 1agcA1 SER 13 HB2 0.07 0.06 0.09 -0.04 3.95 4.12 1agcA1 SER 13 HB3 0.10 -0.00 0.12 -0.04 3.93 4.11 1agcA1 ARG 14 H 0.03 0.21 -0.15 -0.55 8.46 7.99 1agcA1 ARG 14 HA -0.01 0.12 0.59 -0.75 4.34 4.28 1agcA1 ARG 14 HB2 0.00 -0.01 0.03 -0.04 1.90 1.88 1agcA1 ARG 14 HB3 0.00 0.04 -0.14 -0.04 1.80 1.66 1agcA1 ARG 14 HG2 0.03 -0.11 -0.25 -0.04 1.67 1.30 1agcA1 ARG 14 HG3 0.02 0.07 -0.24 -0.04 1.67 1.48 1agcA1 ARG 14 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1agcA1 ARG 14 HD3 0.02 -0.08 -0.08 -0.04 3.22 3.03 1agcA1 PRO 15 HA 0.01 -0.04 0.51 -0.51 4.44 4.42 1agcA1 PRO 15 HB2 0.00 0.05 0.07 -0.04 2.28 2.36 1agcA1 PRO 15 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 1agcA1 PRO 15 HG2 0.01 0.15 -0.37 -0.04 2.03 1.78 1agcA1 PRO 15 HG3 0.03 -0.04 0.01 -0.04 2.03 1.99 1agcA1 PRO 15 HD2 -0.02 0.09 -0.15 -0.04 3.68 3.56 1agcA1 PRO 15 HD3 0.00 -0.00 -0.28 -0.04 3.65 3.32 1agcA1 GLY 16 H 0.01 0.10 0.20 -0.55 8.43 8.20 1agcA1 GLY 16 HA2 0.01 -0.04 0.38 -0.51 4.01 3.85 1agcA1 GLY 16 HA3 0.00 0.17 0.63 -0.51 4.01 4.30 1agcA1 ARG 17 H 0.01 0.59 -0.26 -0.55 8.46 8.24 1agcA1 ARG 17 HA 0.00 0.13 0.85 -0.75 4.34 4.57 1agcA1 ARG 17 HB2 0.00 0.07 0.03 -0.04 1.90 1.96 1agcA1 ARG 17 HB3 0.00 -0.05 0.15 -0.04 1.80 1.86 1agcA1 ARG 17 HG2 -0.00 0.06 -0.20 -0.04 1.67 1.48 1agcA1 ARG 17 HG3 -0.00 0.06 -0.39 -0.04 1.67 1.29 1agcA1 ARG 17 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 1agcA1 ARG 17 HD3 -0.00 -0.03 -0.06 -0.04 3.22 3.08 1agcA1 GLY 18 H 0.01 -0.02 -0.10 -0.55 8.43 7.78 1agcA1 GLY 18 HA2 0.02 -0.05 0.28 -0.51 4.01 3.75 1agcA1 GLY 18 HA3 0.02 0.20 0.69 -0.51 4.01 4.41 1agcA1 GLU 19 H 0.03 0.07 0.12 -0.55 8.60 8.28 1agcA1 GLU 19 HA 0.03 0.05 0.52 -0.75 4.29 4.14 1agcA1 GLU 19 HB2 0.04 -0.00 0.08 -0.04 2.09 2.17 1agcA1 GLU 19 HB3 0.05 0.10 0.03 -0.04 1.99 2.12 1agcA1 GLU 19 HG2 0.02 -0.06 0.05 -0.04 2.34 2.31 1agcA1 GLU 19 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 1agcA1 PRO 20 HA 0.07 0.19 0.51 -0.51 4.44 4.70 1agcA1 PRO 20 HB2 0.11 -0.03 -0.06 -0.04 2.28 2.26 1agcA1 PRO 20 HB3 0.10 -0.02 -0.38 -0.04 2.02 1.68 1agcA1 PRO 20 HG2 0.06 0.03 0.08 -0.04 2.03 2.16 1agcA1 PRO 20 HG3 0.06 -0.03 0.10 -0.04 2.03 2.12 1agcA1 PRO 20 HD2 0.05 0.07 0.17 -0.04 3.68 3.93 1agcA1 PRO 20 HD3 0.04 0.09 0.23 -0.04 3.65 3.97 1agcA1 ARG 21 H 0.07 0.38 0.29 -0.55 8.46 8.65 1agcA1 ARG 21 HA 0.11 0.08 0.64 -0.75 4.34 4.41 1agcA1 ARG 21 HB2 0.04 0.09 0.11 -0.04 1.90 2.10 1agcA1 ARG 21 HB3 0.05 -0.03 0.14 -0.04 1.80 1.93 1agcA1 ARG 21 HG2 0.05 -0.02 -0.43 -0.04 1.67 1.24 1agcA1 ARG 21 HG3 0.05 -0.10 -0.00 -0.04 1.67 1.58 1agcA1 ARG 21 HD2 0.01 0.05 -0.03 -0.04 3.22 3.21 1agcA1 ARG 21 HD3 0.01 0.01 -0.07 -0.04 3.22 3.13 1agcA1 PHE 22 H 0.27 0.11 0.25 -0.55 8.34 8.42 1agcA1 PHE 22 HA 0.13 0.39 1.20 -0.75 4.62 5.58 1agcA1 PHE 22 HB2 0.14 0.07 0.01 -0.04 3.15 3.33 1agcA1 PHE 22 HB3 0.23 -0.07 0.19 -0.04 3.06 3.36 1agcA1 PHE 22 HD2 0.35 -0.04 -0.16 -0.04 7.28 7.39 1agcA1 PHE 22 HE2 0.23 -0.04 -0.18 -0.04 7.38 7.34 1agcA1 PHE 22 HZ 0.20 -0.04 -0.19 -0.04 7.32 7.25 1agcA1 ILE 23 H -0.35 0.79 0.41 -0.55 8.25 8.55 1agcA1 ILE 23 HA -0.07 0.30 1.13 -0.75 4.18 4.78 1agcA1 ILE 23 HB -0.06 -0.08 0.02 -0.04 1.89 1.73 1agcA1 ILE 23 HG12 -0.07 -0.01 -0.14 -0.04 1.49 1.23 1agcA1 ILE 23 HG13 -0.07 0.20 0.19 -0.04 1.21 1.48 1agcA1 ILE 23 HG23 -0.07 0.01 0.07 -0.04 0.93 0.90 1agcA1 ILE 23 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.72 1agcA1 SER 24 H 0.00 0.63 0.36 -0.55 8.46 8.91 1agcA1 SER 24 HA -0.03 0.34 1.00 -0.75 4.49 5.05 1agcA1 SER 24 HB2 0.18 -0.01 -0.10 -0.04 3.95 3.98 1agcA1 SER 24 HB3 0.07 -0.05 0.09 -0.04 3.93 3.99 1agcA1 VAL 25 H 0.11 0.59 0.28 -0.55 8.24 8.68 1agcA1 VAL 25 HA -0.09 0.23 1.09 -0.75 4.13 4.60 1agcA1 VAL 25 HB 0.00 0.08 0.14 -0.04 2.12 2.30 1agcA1 VAL 25 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.86 1agcA1 VAL 25 HG23 0.26 0.02 0.11 -0.04 0.95 1.30 1agcA1 GLY 26 H -0.40 0.47 0.23 -0.55 8.43 8.19 1agcA1 GLY 26 HA2 -0.62 0.27 1.15 -0.51 4.01 4.31 1agcA1 GLY 26 HA3 -1.14 -0.04 0.34 -0.51 4.01 2.66 1agcA1 TYR 27 H 0.12 0.75 0.42 -0.55 8.29 9.02 1agcA1 TYR 27 HA 0.32 0.23 1.03 -0.75 4.56 5.38 1agcA1 TYR 27 HB2 0.33 -0.04 0.02 -0.04 3.06 3.33 1agcA1 TYR 27 HB3 0.26 0.22 -0.26 -0.04 2.98 3.16 1agcA1 TYR 27 HD2 0.21 -0.00 -0.43 -0.04 7.15 6.88 1agcA1 TYR 27 HE2 0.01 0.01 -0.16 -0.04 6.85 6.68 1agcA1 VAL 28 H 0.49 0.70 0.13 -0.55 8.24 9.02 1agcA1 VAL 28 HA 0.28 0.24 0.94 -0.75 4.13 4.83 1agcA1 VAL 28 HB 0.27 -0.00 0.17 -0.04 2.12 2.51 1agcA1 VAL 28 HG13 0.04 0.01 -0.02 -0.04 0.97 0.95 1agcA1 VAL 28 HG23 0.02 -0.03 -0.07 -0.04 0.95 0.83 1agcA1 ASP 29 H 0.24 0.52 0.15 -0.55 8.40 8.76 1agcA1 ASP 29 HA 0.16 0.01 0.35 -0.75 4.63 4.39 1agcA1 ASP 29 HB2 0.32 0.15 -0.02 -0.04 2.71 3.12 1agcA1 ASP 29 HB3 0.13 -0.03 0.22 -0.04 2.70 2.98 1agcA1 ASP 30 H 0.27 0.18 0.22 -0.55 8.40 8.52 1agcA1 ASP 30 HA 0.33 0.17 0.72 -0.75 4.63 5.09 1agcA1 ASP 30 HB2 0.06 0.03 0.18 -0.04 2.71 2.94 1agcA1 ASP 30 HB3 0.34 0.05 0.22 -0.04 2.70 3.27 1agcA1 THR 31 H 0.47 0.62 -0.21 -0.55 8.28 8.61 1agcA1 THR 31 HA 0.28 0.16 0.99 -0.75 4.39 5.07 1agcA1 THR 31 HB 0.43 0.01 0.20 -0.04 4.32 4.92 1agcA1 THR 31 HG23 0.33 0.02 -0.07 -0.04 1.22 1.45 1agcA1 GLN 32 H -0.14 0.15 0.09 -0.55 8.47 8.03 1agcA1 GLN 32 HA -0.90 0.15 0.69 -0.75 4.36 3.54 1agcA1 GLN 32 HB2 -0.89 -0.02 0.07 -0.04 2.15 1.27 1agcA1 GLN 32 HB3 -0.31 0.02 0.13 -0.04 2.02 1.83 1agcA1 GLN 32 HG2 -0.39 -0.06 -0.01 -0.04 2.40 1.89 1agcA1 GLN 32 HG3 -0.58 -0.01 0.08 -0.04 2.39 1.84 1agcA1 GLN 32 HE21 -0.09 -0.02 -0.01 -0.04 6.97 6.81 1agcA1 GLN 32 HE22 -0.17 -0.01 0.01 -0.04 7.69 7.49 1agcA1 PHE 33 H -0.41 0.60 0.37 -0.55 8.34 8.34 1agcA1 PHE 33 HA -0.40 0.20 0.83 -0.75 4.62 4.50 1agcA1 PHE 33 HB2 -1.01 -0.10 0.05 -0.04 3.15 2.05 1agcA1 PHE 33 HB3 -0.36 0.08 -0.16 -0.04 3.06 2.57 1agcA1 PHE 33 HD2 -0.17 0.01 -0.23 -0.04 7.28 6.85 1agcA1 PHE 33 HE2 -0.07 0.06 -0.25 -0.04 7.38 7.07 1agcA1 PHE 33 HZ 0.08 -0.02 -0.13 -0.04 7.32 7.22 1agcA1 VAL 34 H -0.69 0.30 0.32 -0.55 8.24 7.63 1agcA1 VAL 34 HA -0.15 0.33 0.53 -0.75 4.13 4.10 1agcA1 VAL 34 HB -0.10 0.01 0.01 -0.04 2.12 2.01 1agcA1 VAL 34 HG13 0.16 0.00 -0.24 -0.04 0.97 0.85 1agcA1 VAL 34 HG23 -0.72 -0.05 -0.11 -0.04 0.95 0.03 1agcA1 ARG 35 H -0.09 0.46 0.31 -0.55 8.46 8.59 1agcA1 ARG 35 HA -0.13 0.26 0.81 -0.75 4.34 4.52 1agcA1 ARG 35 HB2 -0.10 0.00 0.13 -0.04 1.90 1.90 1agcA1 ARG 35 HB3 -0.13 0.01 -0.08 -0.04 1.80 1.57 1agcA1 ARG 35 HG2 -0.11 0.08 -0.01 -0.04 1.67 1.59 1agcA1 ARG 35 HG3 -0.10 -0.03 -0.27 -0.04 1.67 1.22 1agcA1 ARG 35 HD2 -0.09 -0.02 -0.10 -0.04 3.22 2.97 1agcA1 ARG 35 HD3 -0.09 0.02 -0.05 -0.04 3.22 3.06 1agcA1 PHE 36 H -0.04 0.67 0.39 -0.55 8.34 8.80 1agcA1 PHE 36 HA -0.08 0.27 0.70 -0.75 4.62 4.76 1agcA1 PHE 36 HB2 -0.38 0.01 -0.02 -0.04 3.15 2.72 1agcA1 PHE 36 HB3 -0.35 -0.06 0.11 -0.04 3.06 2.72 1agcA1 PHE 36 HD2 0.20 -0.08 -0.40 -0.04 7.28 6.96 1agcA1 PHE 36 HE2 0.30 0.04 -0.27 -0.04 7.38 7.41 1agcA1 PHE 36 HZ 0.14 0.04 -0.18 -0.04 7.32 7.28 1agcA1 ASP 37 H -0.72 0.29 0.15 -0.55 8.40 7.57 1agcA1 ASP 37 HA -0.13 0.28 1.06 -0.75 4.63 5.09 1agcA1 ASP 37 HB2 -0.14 0.05 -0.10 -0.04 2.71 2.47 1agcA1 ASP 37 HB3 -0.20 -0.02 0.13 -0.04 2.70 2.56 1agcA1 SER 38 H 0.07 0.75 0.35 -0.55 8.46 9.09 1agcA1 SER 38 HA -0.09 0.09 0.57 -0.75 4.49 4.31 1agcA1 SER 38 HB2 0.15 0.06 0.16 -0.04 3.95 4.28 1agcA1 SER 38 HB3 0.40 0.01 0.20 -0.04 3.93 4.49 1agcA1 ASP 39 H -0.05 -0.02 -0.29 -0.55 8.40 7.49 1agcA1 ASP 39 HA -0.01 0.21 0.67 -0.75 4.63 4.74 1agcA1 ASP 39 HB2 -0.03 -0.08 0.00 -0.04 2.71 2.57 1agcA1 ASP 39 HB3 -0.03 0.01 0.02 -0.04 2.70 2.66 1agcA1 ALA 40 H -0.14 0.30 -0.36 -0.55 8.40 7.65 1agcA1 ALA 40 HA -0.08 0.03 0.50 -0.75 4.34 4.04 1agcA1 ALA 40 HB3 -0.14 -0.01 -0.01 -0.04 1.41 1.20 1agcA1 ALA 41 H -0.05 0.09 0.09 -0.55 8.40 7.98 1agcA1 ALA 41 HA -0.02 0.08 0.35 -0.75 4.34 4.00 1agcA1 ALA 41 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 1agcA1 SER 42 H -0.05 0.02 -0.42 -0.55 8.46 7.47 1agcA1 SER 42 HA -0.01 0.24 0.70 -0.75 4.49 4.66 1agcA1 SER 42 HB2 0.00 0.02 0.02 -0.04 3.95 3.95 1agcA1 SER 42 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.91 1agcA1 PRO 43 HA -0.23 -0.06 0.56 -0.51 4.44 4.21 1agcA1 PRO 43 HB2 -0.08 -0.08 -0.01 -0.04 2.28 2.07 1agcA1 PRO 43 HB3 -0.28 0.19 0.24 -0.04 2.02 2.12 1agcA1 PRO 43 HG2 0.08 -0.06 0.11 -0.04 2.03 2.12 1agcA1 PRO 43 HG3 0.03 0.11 0.13 -0.04 2.03 2.26 1agcA1 PRO 43 HD2 0.00 0.08 0.04 -0.04 3.68 3.76 1agcA1 PRO 43 HD3 -0.04 0.63 -0.08 -0.04 3.65 4.11 1agcA1 ARG 44 H -0.10 0.28 0.33 -0.55 8.46 8.42 1agcA1 ARG 44 HA 0.30 0.03 0.52 -0.75 4.34 4.45 1agcA1 ARG 44 HB2 0.13 0.01 0.07 -0.04 1.90 2.07 1agcA1 ARG 44 HB3 0.10 0.08 -0.06 -0.04 1.80 1.87 1agcA1 ARG 44 HG2 -0.01 0.37 -0.05 -0.04 1.67 1.94 1agcA1 ARG 44 HG3 -0.00 -0.07 -0.09 -0.04 1.67 1.46 1agcA1 ARG 44 HD2 -0.02 0.04 -0.07 -0.04 3.22 3.13 1agcA1 ARG 44 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1agcA1 GLU 45 H 0.32 0.11 0.17 -0.55 8.60 8.65 1agcA1 GLU 45 HA 0.20 0.13 0.65 -0.75 4.29 4.51 1agcA1 GLU 45 HB2 0.27 -0.04 -0.13 -0.04 2.09 2.16 1agcA1 GLU 45 HB3 0.46 0.05 0.18 -0.04 1.99 2.63 1agcA1 GLU 45 HG2 0.06 -0.05 -0.09 -0.04 2.34 2.23 1agcA1 GLU 45 HG3 0.45 0.04 -0.18 -0.04 2.34 2.61 1agcA1 GLU 46 H 0.07 0.56 0.39 -0.55 8.60 9.07 1agcA1 GLU 46 HA -0.25 0.23 0.97 -0.75 4.29 4.48 1agcA1 GLU 46 HB2 -0.19 0.05 0.04 -0.04 2.09 1.95 1agcA1 GLU 46 HB3 -0.11 -0.00 -0.13 -0.04 1.99 1.71 1agcA1 GLU 46 HG2 -0.07 0.12 0.18 -0.04 2.34 2.52 1agcA1 GLU 46 HG3 -0.11 0.03 -0.04 -0.04 2.34 2.18 1agcA1 PRO 47 HA 0.07 0.19 0.52 -0.51 4.44 4.71 1agcA1 PRO 47 HB2 -0.17 -0.01 0.01 -0.04 2.28 2.07 1agcA1 PRO 47 HB3 -0.04 0.02 0.03 -0.04 2.02 2.00 1agcA1 PRO 47 HG2 -0.33 0.02 0.08 -0.04 2.03 1.76 1agcA1 PRO 47 HG3 -0.56 0.07 0.08 -0.04 2.03 1.58 1agcA1 PRO 47 HD2 -0.65 0.10 0.25 -0.04 3.68 3.34 1agcA1 PRO 47 HD3 -2.03 0.15 0.15 -0.04 3.65 1.87 1agcA1 ARG 48 H -0.16 0.45 0.17 -0.55 8.46 8.37 1agcA1 ARG 48 HA -0.15 0.14 0.57 -0.75 4.34 4.15 1agcA1 ARG 48 HB2 -0.21 -0.13 -0.54 -0.04 1.90 0.98 1agcA1 ARG 48 HB3 -0.16 -0.00 -0.02 -0.04 1.80 1.58 1agcA1 ARG 48 HG2 -0.14 0.20 -0.48 -0.04 1.67 1.21 1agcA1 ARG 48 HG3 -0.16 -0.05 -0.37 -0.04 1.67 1.04 1agcA1 ARG 48 HD2 -0.13 0.22 0.07 -0.04 3.22 3.34 1agcA1 ARG 48 HD3 -0.12 -0.04 -0.12 -0.04 3.22 2.90 1agcA1 ALA 49 H -0.27 0.12 0.16 -0.55 8.40 7.86 1agcA1 ALA 49 HA -0.23 0.21 0.62 -0.75 4.34 4.18 1agcA1 ALA 49 HB3 -0.70 0.08 0.08 -0.04 1.41 0.84 1agcA1 PRO 50 HA -0.10 0.06 0.39 -0.51 4.44 4.28 1agcA1 PRO 50 HB2 0.06 0.04 0.09 -0.04 2.28 2.42 1agcA1 PRO 50 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 1agcA1 PRO 50 HG2 -0.00 0.09 0.09 -0.04 2.03 2.16 1agcA1 PRO 50 HG3 -0.05 0.06 0.08 -0.04 2.03 2.07 1agcA1 PRO 50 HD2 -0.06 0.12 0.19 -0.04 3.68 3.88 1agcA1 PRO 50 HD3 -0.11 0.21 0.21 -0.04 3.65 3.91 1agcA1 TRP 51 H -0.36 0.13 -0.20 -0.55 7.97 6.99 1agcA1 TRP 51 HA 0.02 0.13 0.41 -0.75 4.62 4.43 1agcA1 TRP 51 HB2 0.00 0.04 -0.15 -0.04 3.23 3.08 1agcA1 TRP 51 HB3 -0.00 0.06 0.07 -0.04 3.23 3.31 1agcA1 TRP 51 HD1 -0.02 -0.00 0.05 -0.04 7.22 7.21 1agcA1 TRP 51 HE1 -0.02 0.05 -0.00 -0.04 10.20 10.19 1agcA1 TRP 51 HE3 -0.08 -0.00 -0.39 -0.04 7.59 7.08 1agcA1 TRP 51 HZ2 -0.04 0.07 -0.09 -0.04 7.44 7.34 1agcA1 TRP 51 HZ3 -1.07 -0.04 -0.10 -0.04 7.13 5.88 1agcA1 TRP 51 HH2 -0.98 -0.02 -0.11 -0.04 7.19 6.03 1agcA1 ILE 52 H -0.40 0.40 -0.24 -0.55 8.25 7.45 1agcA1 ILE 52 HA 0.05 0.16 0.77 -0.75 4.18 4.41 1agcA1 ILE 52 HB -0.70 -0.03 0.01 -0.04 1.89 1.13 1agcA1 ILE 52 HG12 0.12 0.01 -0.05 -0.04 1.49 1.53 1agcA1 ILE 52 HG13 -0.15 -0.02 0.08 -0.04 1.21 1.09 1agcA1 ILE 52 HG23 -0.04 0.18 0.11 -0.04 0.93 1.14 1agcA1 ILE 52 HD13 -0.41 -0.00 -0.02 -0.04 0.88 0.41 1agcA1 GLU 53 H -0.00 0.30 -0.02 -0.55 8.60 8.33 1agcA1 GLU 53 HA 0.15 0.06 0.39 -0.75 4.29 4.14 1agcA1 GLU 53 HB2 0.01 0.13 0.13 -0.04 2.09 2.32 1agcA1 GLU 53 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.93 1agcA1 GLU 53 HG2 -0.13 -0.03 0.04 -0.04 2.34 2.17 1agcA1 GLU 53 HG3 -0.10 0.05 0.08 -0.04 2.34 2.33 1agcA1 GLN 54 H 0.11 0.14 -0.27 -0.55 8.47 7.91 1agcA1 GLN 54 HA 0.11 0.06 0.46 -0.75 4.36 4.22 1agcA1 GLN 54 HB2 0.09 -0.04 0.06 -0.04 2.15 2.23 1agcA1 GLN 54 HB3 0.10 0.00 0.05 -0.04 2.02 2.13 1agcA1 GLN 54 HG2 0.15 0.09 -0.15 -0.04 2.40 2.45 1agcA1 GLN 54 HG3 0.12 -0.05 -0.38 -0.04 2.39 2.05 1agcA1 GLN 54 HE21 0.13 0.02 0.09 -0.04 6.97 7.17 1agcA1 GLN 54 HE22 0.18 0.00 0.06 -0.04 7.69 7.90 1agcA1 GLU 55 H 0.17 0.32 -0.55 -0.55 8.60 7.99 1agcA1 GLU 55 HA 0.06 -0.06 0.49 -0.75 4.29 4.03 1agcA1 GLU 55 HB2 -0.27 0.28 0.18 -0.04 2.09 2.24 1agcA1 GLU 55 HB3 -0.59 -0.02 0.02 -0.04 1.99 1.36 1agcA1 GLU 55 HG2 -1.63 -0.03 0.02 -0.04 2.34 0.66 1agcA1 GLU 55 HG3 -0.22 -0.12 0.07 -0.04 2.34 2.03 1agcA1 GLY 56 H 0.13 0.02 0.17 -0.55 8.43 8.20 1agcA1 GLY 56 HA2 0.20 0.21 0.40 -0.51 4.01 4.30 1agcA1 GLY 56 HA3 0.17 -0.06 0.38 -0.51 4.01 3.99 1agcA1 PRO 57 HA 0.36 0.15 0.44 -0.51 4.44 4.89 1agcA1 PRO 57 HB2 0.13 -0.01 0.09 -0.04 2.28 2.45 1agcA1 PRO 57 HB3 0.14 0.08 0.12 -0.04 2.02 2.31 1agcA1 PRO 57 HG2 0.11 0.06 0.12 -0.04 2.03 2.27 1agcA1 PRO 57 HG3 0.14 0.12 0.12 -0.04 2.03 2.37 1agcA1 PRO 57 HD2 0.14 0.04 0.24 -0.04 3.68 4.05 1agcA1 PRO 57 HD3 0.15 0.21 0.27 -0.04 3.65 4.24 1agcA1 GLU 58 H 0.16 0.17 -0.07 -0.55 8.60 8.30 1agcA1 GLU 58 HA 0.11 0.08 0.45 -0.75 4.29 4.18 1agcA1 GLU 58 HB2 0.09 0.04 0.10 -0.04 2.09 2.28 1agcA1 GLU 58 HB3 0.10 0.02 0.11 -0.04 1.99 2.19 1agcA1 GLU 58 HG2 0.14 -0.03 -0.05 -0.04 2.34 2.36 1agcA1 GLU 58 HG3 0.13 0.03 -0.45 -0.04 2.34 2.01 1agcA1 TYR 59 H 0.19 0.23 -0.52 -0.55 8.29 7.64 1agcA1 TYR 59 HA -0.08 0.04 0.40 -0.75 4.56 4.16 1agcA1 TYR 59 HB2 -0.10 -0.08 0.03 -0.04 3.06 2.88 1agcA1 TYR 59 HB3 -0.44 0.34 -0.01 -0.04 2.98 2.82 1agcA1 TYR 59 HD2 -1.47 0.03 -0.16 -0.04 7.15 5.50 1agcA1 TYR 59 HE2 -1.50 0.00 -0.08 -0.04 6.85 5.23 1agcA1 TRP 60 H 0.07 0.38 -0.11 -0.55 7.97 7.77 1agcA1 TRP 60 HA 0.08 0.03 0.46 -0.75 4.62 4.43 1agcA1 TRP 60 HB2 0.11 0.07 0.15 -0.04 3.23 3.52 1agcA1 TRP 60 HB3 0.09 0.04 0.09 -0.04 3.23 3.41 1agcA1 TRP 60 HD1 0.13 0.01 -0.08 -0.04 7.22 7.24 1agcA1 TRP 60 HE1 0.04 0.38 0.01 -0.04 10.20 10.59 1agcA1 TRP 60 HE3 0.11 0.07 -0.04 -0.04 7.59 7.68 1agcA1 TRP 60 HZ2 -0.07 0.25 -0.19 -0.04 7.44 7.39 1agcA1 TRP 60 HZ3 0.06 -0.13 -0.41 -0.04 7.13 6.61 1agcA1 TRP 60 HH2 -0.01 -0.05 -0.11 -0.04 7.19 6.98 1agcA1 ASP 61 H 0.19 0.46 -0.14 -0.55 8.40 8.36 1agcA1 ASP 61 HA 0.14 0.06 0.45 -0.75 4.63 4.52 1agcA1 ASP 61 HB2 0.09 0.00 0.18 -0.04 2.71 2.94 1agcA1 ASP 61 HB3 0.07 -0.02 0.01 -0.04 2.70 2.72 1agcA1 ARG 62 H -0.00 0.61 -0.07 -0.55 8.46 8.44 1agcA1 ARG 62 HA -0.02 -0.00 0.35 -0.75 4.34 3.91 1agcA1 ARG 62 HB2 -0.00 0.01 0.15 -0.04 1.90 2.01 1agcA1 ARG 62 HB3 -0.11 0.12 0.19 -0.04 1.80 1.96 1agcA1 ARG 62 HG2 -0.09 -0.02 -0.22 -0.04 1.67 1.30 1agcA1 ARG 62 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.59 1agcA1 ARG 62 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.18 1agcA1 ARG 62 HD3 0.05 -0.00 -0.00 -0.04 3.22 3.23 1agcA1 ASN 63 H -0.23 0.59 -0.18 -0.55 8.53 8.17 1agcA1 ASN 63 HA -0.12 0.01 0.47 -0.75 4.76 4.37 1agcA1 ASN 63 HB2 -0.35 0.15 0.12 -0.04 2.88 2.76 1agcA1 ASN 63 HB3 0.14 -0.06 -0.01 -0.04 2.79 2.81 1agcA1 ASN 63 HD21 -1.13 -0.07 -0.02 -0.04 7.03 5.77 1agcA1 ASN 63 HD22 -1.59 0.39 0.05 -0.04 7.74 6.55 1agcA1 THR 64 H 0.10 0.65 -0.13 -0.55 8.28 8.35 1agcA1 THR 64 HA 0.27 -0.07 0.43 -0.75 4.39 4.26 1agcA1 THR 64 HB 0.15 0.16 0.30 -0.04 4.32 4.89 1agcA1 THR 64 HG23 0.20 -0.00 -0.03 -0.04 1.22 1.35 1agcA1 GLN 65 H 0.03 0.61 -0.15 -0.55 8.47 8.41 1agcA1 GLN 65 HA -0.01 0.01 0.37 -0.75 4.36 3.98 1agcA1 GLN 65 HB2 -0.03 0.13 0.14 -0.04 2.15 2.36 1agcA1 GLN 65 HB3 -0.04 -0.06 0.02 -0.04 2.02 1.90 1agcA1 GLN 65 HG2 0.03 0.14 0.03 -0.04 2.40 2.56 1agcA1 GLN 65 HG3 0.01 -0.04 0.01 -0.04 2.39 2.33 1agcA1 GLN 65 HE21 0.02 0.01 -0.01 -0.04 6.97 6.96 1agcA1 GLN 65 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 1agcA1 ILE 66 H -0.12 0.50 -0.16 -0.55 8.25 7.91 1agcA1 ILE 66 HA -0.25 -0.00 0.39 -0.75 4.18 3.56 1agcA1 ILE 66 HB -0.37 0.11 0.19 -0.04 1.89 1.78 1agcA1 ILE 66 HG12 -0.21 -0.06 0.02 -0.04 1.49 1.21 1agcA1 ILE 66 HG13 -0.16 0.15 0.08 -0.04 1.21 1.24 1agcA1 ILE 66 HG23 -0.63 -0.02 -0.09 -0.04 0.93 0.14 1agcA1 ILE 66 HD13 -0.16 -0.03 -0.08 -0.04 0.88 0.58 1agcA1 PHE 67 H -0.18 0.55 -0.28 -0.55 8.34 7.87 1agcA1 PHE 67 HA -0.34 -0.01 0.32 -0.75 4.62 3.84 1agcA1 PHE 67 HB2 -0.70 0.14 0.08 -0.04 3.15 2.63 1agcA1 PHE 67 HB3 -1.83 -0.06 -0.08 -0.04 3.06 1.05 1agcA1 PHE 67 HD2 0.04 0.20 -0.07 -0.04 7.28 7.41 1agcA1 PHE 67 HE2 0.02 -0.03 -0.11 -0.04 7.38 7.21 1agcA1 PHE 67 HZ -0.27 -0.02 -0.14 -0.04 7.32 6.85 1agcA1 LYS 68 H -0.18 0.57 -0.06 -0.55 8.42 8.20 1agcA1 LYS 68 HA -0.01 0.04 0.45 -0.75 4.32 4.06 1agcA1 LYS 68 HB2 -0.02 0.07 0.16 -0.04 1.87 2.03 1agcA1 LYS 68 HB3 0.02 -0.04 0.00 -0.04 1.79 1.74 1agcA1 LYS 68 HG2 0.28 -0.02 -0.00 -0.04 1.46 1.67 1agcA1 LYS 68 HG3 0.16 0.17 -0.00 -0.04 1.46 1.75 1agcA1 LYS 68 HD2 0.08 -0.04 -0.05 -0.04 1.69 1.64 1agcA1 LYS 68 HD3 0.08 -0.04 -0.00 -0.04 1.68 1.68 1agcA1 LYS 68 HE2 0.17 0.02 -0.00 -0.04 2.99 3.14 1agcA1 LYS 68 HE3 0.10 -0.05 0.00 -0.04 2.99 3.00 1agcA1 THR 69 H -0.16 0.62 -0.12 -0.55 8.28 8.07 1agcA1 THR 69 HA -0.11 0.01 0.48 -0.75 4.39 4.02 1agcA1 THR 69 HB -0.17 0.12 0.14 -0.04 4.32 4.37 1agcA1 THR 69 HG23 -0.10 -0.03 -0.02 -0.04 1.22 1.03 1agcA1 ASN 70 H -0.33 0.55 -0.18 -0.55 8.53 8.03 1agcA1 ASN 70 HA -0.24 -0.03 0.35 -0.75 4.76 4.08 1agcA1 ASN 70 HB2 -0.40 0.10 0.04 -0.04 2.88 2.58 1agcA1 ASN 70 HB3 -0.27 -0.07 -0.07 -0.04 2.79 2.33 1agcA1 ASN 70 HD21 -0.43 -0.04 -0.10 -0.04 7.03 6.42 1agcA1 ASN 70 HD22 -0.26 -0.03 -0.13 -0.04 7.74 7.28 1agcA1 THR 71 H -0.47 0.46 -0.40 -0.55 8.28 7.32 1agcA1 THR 71 HA -0.94 -0.01 0.43 -0.75 4.39 3.10 1agcA1 THR 71 HB -0.08 0.25 0.20 -0.04 4.32 4.64 1agcA1 THR 71 HG23 0.12 -0.02 -0.04 -0.04 1.22 1.24 1agcA1 GLN 72 H -0.16 0.44 -0.18 -0.55 8.47 8.02 1agcA1 GLN 72 HA -0.04 0.04 0.43 -0.75 4.36 4.03 1agcA1 GLN 72 HB2 -0.08 0.18 0.23 -0.04 2.15 2.44 1agcA1 GLN 72 HB3 -0.05 -0.05 -0.00 -0.04 2.02 1.88 1agcA1 GLN 72 HG2 -0.03 0.10 0.05 -0.04 2.40 2.48 1agcA1 GLN 72 HG3 -0.03 -0.03 0.03 -0.04 2.39 2.33 1agcA1 GLN 72 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 1agcA1 GLN 72 HE22 -0.02 -0.02 0.04 -0.04 7.69 7.65 1agcA1 THR 73 H -0.13 0.63 -0.00 -0.55 8.28 8.23 1agcA1 THR 73 HA -0.04 0.01 0.38 -0.75 4.39 3.99 1agcA1 THR 73 HB -0.10 0.08 0.12 -0.04 4.32 4.38 1agcA1 THR 73 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.05 1agcA1 ASP 74 H -0.12 0.72 -0.23 -0.55 8.40 8.22 1agcA1 ASP 74 HA 0.07 -0.02 0.49 -0.75 4.63 4.42 1agcA1 ASP 74 HB2 -0.03 0.21 0.10 -0.04 2.71 2.94 1agcA1 ASP 74 HB3 0.22 -0.06 -0.02 -0.04 2.70 2.79 1agcA1 ARG 75 H -0.02 0.42 -0.36 -0.55 8.46 7.95 1agcA1 ARG 75 HA 0.05 0.03 0.58 -0.75 4.34 4.24 1agcA1 ARG 75 HB2 -0.01 0.14 0.26 -0.04 1.90 2.26 1agcA1 ARG 75 HB3 0.01 -0.07 0.02 -0.04 1.80 1.72 1agcA1 ARG 75 HG2 0.05 -0.08 0.09 -0.04 1.67 1.69 1agcA1 ARG 75 HG3 0.06 0.02 0.01 -0.04 1.67 1.73 1agcA1 ARG 75 HD2 0.02 0.02 -0.13 -0.04 3.22 3.09 1agcA1 ARG 75 HD3 0.03 -0.09 0.01 -0.04 3.22 3.13 1agcA1 GLU 76 H -0.02 0.58 -0.07 -0.55 8.60 8.55 1agcA1 GLU 76 HA -0.03 0.03 0.47 -0.75 4.29 4.00 1agcA1 GLU 76 HB2 -0.03 0.13 0.16 -0.04 2.09 2.31 1agcA1 GLU 76 HB3 -0.03 -0.06 0.05 -0.04 1.99 1.91 1agcA1 GLU 76 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.25 1agcA1 GLU 76 HG3 -0.02 0.20 0.07 -0.04 2.34 2.54 1agcA1 SER 77 H -0.02 0.44 -0.28 -0.55 8.46 8.05 1agcA1 SER 77 HA -0.11 0.00 0.42 -0.75 4.49 4.05 1agcA1 SER 77 HB2 0.03 0.10 0.15 -0.04 3.95 4.18 1agcA1 SER 77 HB3 -0.06 -0.08 -0.03 -0.04 3.93 3.72 1agcA1 LEU 78 H 0.00 0.55 -0.24 -0.55 8.37 8.14 1agcA1 LEU 78 HA -0.02 -0.02 0.38 -0.75 4.35 3.94 1agcA1 LEU 78 HB2 0.05 0.17 0.15 -0.04 1.64 1.97 1agcA1 LEU 78 HB3 0.09 -0.04 -0.04 -0.04 1.64 1.62 1agcA1 LEU 78 HG 0.12 0.08 0.03 -0.04 1.64 1.84 1agcA1 LEU 78 HD13 0.12 -0.01 -0.16 -0.04 0.93 0.84 1agcA1 LEU 78 HD23 0.25 -0.04 -0.14 -0.04 0.89 0.92 1agcA1 ARG 79 H -0.05 0.41 -0.33 -0.55 8.46 7.94 1agcA1 ARG 79 HA -0.05 0.05 0.44 -0.75 4.34 4.03 1agcA1 ARG 79 HB2 -0.06 0.12 0.21 -0.04 1.90 2.12 1agcA1 ARG 79 HB3 -0.07 -0.04 -0.01 -0.04 1.80 1.64 1agcA1 ARG 79 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 1agcA1 ARG 79 HG3 -0.01 0.13 0.06 -0.04 1.67 1.80 1agcA1 ARG 79 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.13 1agcA1 ARG 79 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1agcA1 ASN 80 H -0.19 0.60 -0.09 -0.55 8.53 8.30 1agcA1 ASN 80 HA -0.36 0.01 0.37 -0.75 4.76 4.03 1agcA1 ASN 80 HB2 -0.37 0.10 0.16 -0.04 2.88 2.72 1agcA1 ASN 80 HB3 -0.71 -0.08 -0.00 -0.04 2.79 1.96 1agcA1 ASN 80 HD21 -0.06 -0.03 -0.05 -0.04 7.03 6.85 1agcA1 ASN 80 HD22 -0.10 -0.05 -0.04 -0.04 7.74 7.51 1agcA1 LEU 81 H -0.40 0.68 -0.21 -0.55 8.37 7.90 1agcA1 LEU 81 HA -0.62 -0.04 0.40 -0.75 4.35 3.33 1agcA1 LEU 81 HB2 -0.45 0.18 0.12 -0.04 1.64 1.45 1agcA1 LEU 81 HB3 -1.08 -0.02 -0.06 -0.04 1.64 0.44 1agcA1 LEU 81 HG -0.47 -0.07 -0.01 -0.04 1.64 1.04 1agcA1 LEU 81 HD13 -0.42 0.00 -0.08 -0.04 0.93 0.39 1agcA1 LEU 81 HD23 -1.11 -0.02 -0.08 -0.04 0.89 -0.35 1agcA1 ARG 82 H -0.19 0.53 -0.30 -0.55 8.46 7.94 1agcA1 ARG 82 HA -0.04 -0.02 0.32 -0.75 4.34 3.85 1agcA1 ARG 82 HB2 -0.03 0.17 0.14 -0.04 1.90 2.14 1agcA1 ARG 82 HB3 -0.05 0.06 0.02 -0.04 1.80 1.79 1agcA1 ARG 82 HG2 0.03 0.10 -0.20 -0.04 1.67 1.55 1agcA1 ARG 82 HG3 0.01 -0.08 -0.07 -0.04 1.67 1.49 1agcA1 ARG 82 HD2 0.10 0.22 -0.14 -0.04 3.22 3.36 1agcA1 ARG 82 HD3 0.08 -0.03 -0.06 -0.04 3.22 3.17 1agcA1 GLY 83 H -0.19 0.42 -0.23 -0.55 8.43 7.89 1agcA1 GLY 83 HA2 -0.04 0.04 0.50 -0.51 4.01 4.01 1agcA1 GLY 83 HA3 -0.11 0.06 0.33 -0.51 4.01 3.78 1agcA1 TYR 84 H -0.33 0.55 -0.03 -0.55 8.29 7.93 1agcA1 TYR 84 HA -0.19 0.01 0.35 -0.75 4.56 3.97 1agcA1 TYR 84 HB2 -0.42 0.11 0.05 -0.04 3.06 2.76 1agcA1 TYR 84 HB3 -0.48 -0.17 0.06 -0.04 2.98 2.35 1agcA1 TYR 84 HD2 -0.15 -0.05 -0.06 -0.04 7.15 6.85 1agcA1 TYR 84 HE2 -0.16 -0.04 -0.06 -0.04 6.85 6.55 1agcA1 TYR 85 H 0.05 0.37 -0.47 -0.55 8.29 7.69 1agcA1 TYR 85 HA 0.05 0.14 0.94 -0.75 4.56 4.94 1agcA1 TYR 85 HB2 0.01 0.09 0.06 -0.04 3.06 3.18 1agcA1 TYR 85 HB3 0.06 -0.03 0.12 -0.04 2.98 3.09 1agcA1 TYR 85 HD2 -0.07 0.17 0.02 -0.04 7.15 7.22 1agcA1 TYR 85 HE2 -0.04 -0.06 -0.02 -0.04 6.85 6.69 1agcA1 ASN 86 H 0.04 0.42 -0.27 -0.55 8.53 8.17 1agcA1 ASN 86 HA 0.03 0.03 0.37 -0.75 4.76 4.44 1agcA1 ASN 86 HB2 0.06 0.15 0.14 -0.04 2.88 3.19 1agcA1 ASN 86 HB3 0.04 -0.08 0.18 -0.04 2.79 2.89 1agcA1 ASN 86 HD21 0.01 -0.04 -0.11 -0.04 7.03 6.84 1agcA1 ASN 86 HD22 0.06 0.06 -0.23 -0.04 7.74 7.58 1agcA1 GLN 87 H 0.06 0.63 -0.03 -0.55 8.47 8.58 1agcA1 GLN 87 HA 0.08 0.11 0.80 -0.75 4.36 4.59 1agcA1 GLN 87 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 1agcA1 GLN 87 HB3 0.13 -0.03 0.06 -0.04 2.02 2.14 1agcA1 GLN 87 HG2 0.09 -0.03 -0.02 -0.04 2.40 2.41 1agcA1 GLN 87 HG3 0.13 0.12 -0.26 -0.04 2.39 2.35 1agcA1 GLN 87 HE21 -0.10 -0.05 -0.04 -0.04 6.97 6.74 1agcA1 GLN 87 HE22 0.01 0.02 -0.02 -0.04 7.69 7.67 1agcA1 SER 88 H 0.09 0.07 0.14 -0.55 8.46 8.21 1agcA1 SER 88 HA 0.05 0.18 0.57 -0.75 4.49 4.52 1agcA1 SER 88 HB2 0.04 -0.02 0.17 -0.04 3.95 4.09 1agcA1 SER 88 HB3 0.04 0.10 0.13 -0.04 3.93 4.16 1agcA1 GLU 89 H 0.04 0.15 0.16 -0.55 8.60 8.39 1agcA1 GLU 89 HA 0.06 0.19 0.53 -0.75 4.29 4.31 1agcA1 GLU 89 HB2 0.02 -0.04 0.14 -0.04 2.09 2.18 1agcA1 GLU 89 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 1agcA1 GLU 89 HG2 0.03 0.03 0.08 -0.04 2.34 2.44 1agcA1 GLU 89 HG3 0.02 0.03 0.02 -0.04 2.34 2.36 1agcA1 ALA 90 H 0.04 -0.08 -0.35 -0.55 8.40 7.46 1agcA1 ALA 90 HA 0.01 0.15 0.52 -0.75 4.34 4.27 1agcA1 ALA 90 HB3 0.01 -0.01 0.00 -0.04 1.41 1.38 1agcA1 GLY 91 H 0.05 0.06 -0.20 -0.55 8.43 7.80 1agcA1 GLY 91 HA2 -0.08 0.09 0.62 -0.51 4.01 4.12 1agcA1 GLY 91 HA3 -0.11 0.01 0.25 -0.51 4.01 3.65 1agcA1 SER 92 H -0.24 0.11 0.17 -0.55 8.46 7.94 1agcA1 SER 92 HA -0.11 0.13 0.58 -0.75 4.49 4.33 1agcA1 SER 92 HB2 -0.09 -0.01 0.10 -0.04 3.95 3.91 1agcA1 SER 92 HB3 -0.14 -0.07 0.11 -0.04 3.93 3.78 1agcA1 HIS 93 H 0.00 0.19 0.25 -0.55 8.41 8.31 1agcA1 HIS 93 HA -0.13 0.17 0.82 -0.75 4.63 4.74 1agcA1 HIS 93 HB2 0.07 -0.01 -0.09 -0.04 3.26 3.19 1agcA1 HIS 93 HB3 -0.29 -0.06 -0.02 -0.04 3.20 2.79 1agcA1 HIS 93 HD2 0.06 0.09 -0.27 -0.04 6.97 6.80 1agcA1 HIS 93 HE1 -0.02 -0.02 -0.05 -0.04 7.75 7.62 1agcA1 THR 94 H -0.13 0.13 0.24 -0.55 8.28 7.96 1agcA1 THR 94 HA 0.07 0.43 1.20 -0.75 4.39 5.34 1agcA1 THR 94 HB -0.03 -0.16 0.15 -0.04 4.32 4.24 1agcA1 THR 94 HG23 0.04 0.02 -0.15 -0.04 1.22 1.09 1agcA1 LEU 95 H 0.15 0.75 0.44 -0.55 8.37 9.16 1agcA1 LEU 95 HA 0.24 0.19 1.10 -0.75 4.35 5.13 1agcA1 LEU 95 HB2 0.22 -0.02 0.06 -0.04 1.64 1.86 1agcA1 LEU 95 HB3 0.22 -0.02 0.19 -0.04 1.64 1.99 1agcA1 LEU 95 HG 0.08 -0.03 -0.07 -0.04 1.64 1.58 1agcA1 LEU 95 HD13 0.20 0.00 -0.07 -0.04 0.93 1.02 1agcA1 LEU 95 HD23 0.24 0.02 -0.01 -0.04 0.89 1.11 1agcA1 GLN 96 H 0.19 0.63 0.42 -0.55 8.47 9.17 1agcA1 GLN 96 HA 0.13 0.41 1.22 -0.75 4.36 5.36 1agcA1 GLN 96 HB2 0.12 -0.10 0.10 -0.04 2.15 2.22 1agcA1 GLN 96 HB3 0.10 0.06 0.04 -0.04 2.02 2.19 1agcA1 GLN 96 HG2 0.07 0.08 0.03 -0.04 2.40 2.54 1agcA1 GLN 96 HG3 0.08 -0.11 -0.27 -0.04 2.39 2.05 1agcA1 GLN 96 HE21 0.04 0.01 -0.07 -0.04 6.97 6.90 1agcA1 GLN 96 HE22 0.06 0.05 -0.07 -0.04 7.69 7.69 1agcA1 SER 97 H 0.08 0.64 0.43 -0.55 8.46 9.06 1agcA1 SER 97 HA -0.15 0.26 1.03 -0.75 4.49 4.89 1agcA1 SER 97 HB2 -0.35 0.00 0.01 -0.04 3.95 3.57 1agcA1 SER 97 HB3 -1.11 -0.00 -0.02 -0.04 3.93 2.75 1agcA1 MET 98 H -0.04 0.55 0.37 -0.55 8.47 8.80 1agcA1 MET 98 HA -0.26 0.48 1.02 -0.75 4.52 5.00 1agcA1 MET 98 HB2 0.01 -0.10 0.12 -0.04 2.15 2.14 1agcA1 MET 98 HB3 -0.20 0.02 -0.05 -0.04 2.03 1.76 1agcA1 MET 98 HG2 0.05 0.07 -0.02 -0.04 2.63 2.69 1agcA1 MET 98 HG3 0.09 -0.06 -0.22 -0.04 2.56 2.32 1agcA1 MET 98 HE3 0.10 -0.02 -0.11 -0.04 2.10 2.03 1agcA1 TYR 99 H -0.33 0.42 0.35 -0.55 8.29 8.18 1agcA1 TYR 99 HA 0.10 0.20 0.61 -0.75 4.56 4.72 1agcA1 TYR 99 HB2 0.12 0.09 0.24 -0.04 3.06 3.48 1agcA1 TYR 99 HB3 0.03 -0.05 -0.03 -0.04 2.98 2.90 1agcA1 TYR 99 HD2 0.10 0.00 -0.21 -0.04 7.15 7.00 1agcA1 TYR 99 HE2 -0.16 0.00 -0.11 -0.04 6.85 6.54 1agcA1 GLY 100 H 0.34 0.55 0.43 -0.55 8.43 9.20 1agcA1 GLY 100 HA2 0.38 -0.05 0.32 -0.51 4.01 4.15 1agcA1 GLY 100 HA3 0.18 0.38 0.85 -0.51 4.01 4.90 1agcA1 CYS 101 H 0.19 0.25 0.36 -0.55 8.50 8.75 1agcA1 CYS 101 HA 0.19 0.26 1.19 -0.75 4.58 5.47 1agcA1 CYS 101 HB2 0.07 0.08 0.10 -0.04 2.97 3.18 1agcA1 CYS 101 HB3 0.07 0.03 0.03 -0.04 2.97 3.07 1agcA1 ASP 102 H 0.11 0.56 0.44 -0.55 8.40 8.96 1agcA1 ASP 102 HA 0.10 0.25 1.01 -0.75 4.63 5.24 1agcA1 ASP 102 HB2 0.10 -0.13 0.17 -0.04 2.71 2.81 1agcA1 ASP 102 HB3 0.07 0.07 0.06 -0.04 2.70 2.86 1agcA1 VAL 103 H 0.08 0.79 0.35 -0.55 8.24 8.91 1agcA1 VAL 103 HA 0.03 0.18 0.78 -0.75 4.13 4.37 1agcA1 VAL 103 HB 0.03 -0.07 -0.25 -0.04 2.12 1.80 1agcA1 VAL 103 HG13 0.03 -0.01 -0.29 -0.04 0.97 0.66 1agcA1 VAL 103 HG23 0.10 0.02 -0.13 -0.04 0.95 0.91 1agcA1 GLY 104 H 0.02 0.60 0.17 -0.55 8.43 8.67 1agcA1 GLY 104 HA2 -0.00 0.08 0.77 -0.51 4.01 4.35 1agcA1 GLY 104 HA3 0.01 0.08 0.38 -0.51 4.01 3.97 1agcA1 PRO 105 HA 0.06 0.12 0.33 -0.51 4.44 4.44 1agcA1 PRO 105 HB2 0.01 -0.00 0.06 -0.04 2.28 2.30 1agcA1 PRO 105 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 1agcA1 PRO 105 HG2 -0.01 0.11 0.02 -0.04 2.03 2.11 1agcA1 PRO 105 HG3 -0.03 0.09 -0.10 -0.04 2.03 1.94 1agcA1 PRO 105 HD2 -0.00 0.10 0.19 -0.04 3.68 3.92 1agcA1 PRO 105 HD3 -0.02 0.18 0.22 -0.04 3.65 4.00 1agcA1 ASP 106 H 0.01 0.06 -0.32 -0.55 8.40 7.60 1agcA1 ASP 106 HA 0.01 0.17 0.48 -0.75 4.63 4.53 1agcA1 ASP 106 HB2 -0.00 0.03 0.10 -0.04 2.71 2.80 1agcA1 ASP 106 HB3 -0.00 0.02 0.04 -0.04 2.70 2.72 1agcA1 GLY 107 H 0.03 0.66 -0.56 -0.55 8.43 8.01 1agcA1 GLY 107 HA2 0.03 0.05 0.20 -0.51 4.01 3.77 1agcA1 GLY 107 HA3 -0.00 0.10 0.41 -0.51 4.01 4.00 1agcA1 ARG 108 H 0.00 -0.03 -0.20 -0.55 8.46 7.68 1agcA1 ARG 108 HA -0.01 0.17 0.70 -0.75 4.34 4.44 1agcA1 ARG 108 HB2 -0.00 -0.09 0.02 -0.04 1.90 1.79 1agcA1 ARG 108 HB3 -0.01 0.11 -0.04 -0.04 1.80 1.82 1agcA1 ARG 108 HG2 -0.02 0.05 -0.03 -0.04 1.67 1.63 1agcA1 ARG 108 HG3 -0.01 0.03 -0.14 -0.04 1.67 1.50 1agcA1 ARG 108 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1agcA1 ARG 108 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.18 1agcA1 LEU 109 H -0.01 0.14 0.18 -0.55 8.37 8.14 1agcA1 LEU 109 HA 0.01 0.13 0.55 -0.75 4.35 4.29 1agcA1 LEU 109 HB2 -0.01 0.06 0.19 -0.04 1.64 1.84 1agcA1 LEU 109 HB3 -0.01 -0.02 0.17 -0.04 1.64 1.73 1agcA1 LEU 109 HG -0.00 -0.01 -0.43 -0.04 1.64 1.15 1agcA1 LEU 109 HD13 0.01 0.06 -0.08 -0.04 0.93 0.88 1agcA1 LEU 109 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1agcA1 LEU 110 H 0.02 0.73 0.38 -0.55 8.37 8.96 1agcA1 LEU 110 HA 0.00 0.12 0.74 -0.75 4.35 4.45 1agcA1 LEU 110 HB2 0.04 -0.06 -0.07 -0.04 1.64 1.50 1agcA1 LEU 110 HB3 0.02 -0.00 -0.08 -0.04 1.64 1.53 1agcA1 LEU 110 HG 0.02 -0.12 -0.47 -0.04 1.64 1.02 1agcA1 LEU 110 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.75 1agcA1 LEU 110 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1agcA1 ARG 111 H 0.03 0.25 0.29 -0.55 8.46 8.48 1agcA1 ARG 111 HA -0.04 0.08 0.25 -0.75 4.34 3.88 1agcA1 ARG 111 HB2 -0.11 -0.01 0.21 -0.04 1.90 1.95 1agcA1 ARG 111 HB3 -0.03 0.21 -0.03 -0.04 1.80 1.91 1agcA1 ARG 111 HG2 0.08 -0.05 -0.15 -0.04 1.67 1.50 1agcA1 ARG 111 HG3 -0.14 -0.00 -0.40 -0.04 1.67 1.09 1agcA1 ARG 111 HD2 -0.05 -0.00 -0.04 -0.04 3.22 3.09 1agcA1 ARG 111 HD3 0.01 -0.04 -0.11 -0.04 3.22 3.04 1agcA1 GLY 112 H -0.10 0.21 0.18 -0.55 8.43 8.17 1agcA1 GLY 112 HA2 0.08 0.23 1.09 -0.51 4.01 4.90 1agcA1 GLY 112 HA3 -0.00 -0.01 0.34 -0.51 4.01 3.83 1agcA1 HIS 113 H 0.22 0.57 0.41 -0.55 8.41 9.07 1agcA1 HIS 113 HA 0.08 0.17 0.86 -0.75 4.63 4.98 1agcA1 HIS 113 HB2 0.09 -0.04 -0.00 -0.04 3.26 3.27 1agcA1 HIS 113 HB3 0.08 -0.02 -0.04 -0.04 3.20 3.18 1agcA1 HIS 113 HD2 0.06 0.08 -0.38 -0.04 6.97 6.68 1agcA1 HIS 113 HE1 0.04 -0.01 -0.12 -0.04 7.75 7.61 1agcA1 ASN 114 H 0.21 0.21 0.06 -0.55 8.53 8.46 1agcA1 ASN 114 HA 0.25 0.19 0.68 -0.75 4.76 5.13 1agcA1 ASN 114 HB2 0.18 0.10 0.05 -0.04 2.88 3.16 1agcA1 ASN 114 HB3 0.22 -0.10 0.17 -0.04 2.79 3.04 1agcA1 ASN 114 HD21 0.21 0.01 -0.09 -0.04 7.03 7.12 1agcA1 ASN 114 HD22 0.30 -0.05 -0.04 -0.04 7.74 7.90 1agcA1 GLN 115 H 0.16 0.67 0.40 -0.55 8.47 9.16 1agcA1 GLN 115 HA 0.48 0.20 1.18 -0.75 4.36 5.46 1agcA1 GLN 115 HB2 0.25 0.06 0.18 -0.04 2.15 2.60 1agcA1 GLN 115 HB3 0.25 -0.04 0.07 -0.04 2.02 2.25 1agcA1 GLN 115 HG2 0.17 0.02 0.10 -0.04 2.40 2.65 1agcA1 GLN 115 HG3 0.14 -0.01 -0.08 -0.04 2.39 2.41 1agcA1 GLN 115 HE21 0.14 0.01 -0.05 -0.04 6.97 7.03 1agcA1 GLN 115 HE22 0.18 0.01 -0.04 -0.04 7.69 7.79 1agcA1 TYR 116 H 0.49 0.59 0.50 -0.55 8.29 9.32 1agcA1 TYR 116 HA 0.23 0.36 1.21 -0.75 4.56 5.61 1agcA1 TYR 116 HB2 0.34 -0.13 0.16 -0.04 3.06 3.39 1agcA1 TYR 116 HB3 0.21 0.04 0.08 -0.04 2.98 3.26 1agcA1 TYR 116 HD2 0.31 0.01 -0.18 -0.04 7.15 7.25 1agcA1 TYR 116 HE2 0.28 -0.00 -0.18 -0.04 6.85 6.91 1agcA1 ALA 117 H 0.27 0.72 0.40 -0.55 8.40 9.24 1agcA1 ALA 117 HA 0.28 0.10 0.86 -0.75 4.34 4.82 1agcA1 ALA 117 HB3 0.15 -0.00 -0.23 -0.04 1.41 1.28 1agcA1 TYR 118 H 0.27 0.60 0.19 -0.55 8.29 8.80 1agcA1 TYR 118 HA 0.02 0.30 1.17 -0.75 4.56 5.29 1agcA1 TYR 118 HB2 -0.20 -0.06 -0.00 -0.04 3.06 2.75 1agcA1 TYR 118 HB3 0.00 0.01 0.13 -0.04 2.98 3.08 1agcA1 TYR 118 HD2 -0.25 0.00 -0.05 -0.04 7.15 6.81 1agcA1 TYR 118 HE2 -0.25 0.02 -0.13 -0.04 6.85 6.45 1agcA1 ASP 119 H -0.27 0.78 0.38 -0.55 8.40 8.75 1agcA1 ASP 119 HA -0.18 -0.01 0.43 -0.75 4.63 4.12 1agcA1 ASP 119 HB2 -0.35 0.12 -0.11 -0.04 2.71 2.33 1agcA1 ASP 119 HB3 -0.17 0.04 0.27 -0.04 2.70 2.80 1agcA1 GLY 120 H -0.00 0.07 -0.35 -0.55 8.43 7.60 1agcA1 GLY 120 HA2 0.03 -0.01 0.18 -0.51 4.01 3.69 1agcA1 GLY 120 HA3 -0.00 0.13 0.42 -0.51 4.01 4.05 1agcA1 LYS 121 H 0.05 0.45 -0.40 -0.55 8.42 7.97 1agcA1 LYS 121 HA 0.07 0.15 0.86 -0.75 4.32 4.64 1agcA1 LYS 121 HB2 0.09 0.05 0.07 -0.04 1.87 2.04 1agcA1 LYS 121 HB3 0.09 0.02 0.03 -0.04 1.79 1.88 1agcA1 LYS 121 HG2 0.03 0.00 -0.04 -0.04 1.46 1.41 1agcA1 LYS 121 HG3 0.01 0.11 -0.08 -0.04 1.46 1.46 1agcA1 LYS 121 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 1agcA1 LYS 121 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1agcA1 LYS 121 HE2 0.05 0.00 0.00 -0.04 2.99 3.01 1agcA1 LYS 121 HE3 0.03 -0.05 0.01 -0.04 2.99 2.94 1agcA1 ASP 122 H 0.10 0.15 0.14 -0.55 8.40 8.24 1agcA1 ASP 122 HA 0.19 0.08 0.51 -0.75 4.63 4.65 1agcA1 ASP 122 HB2 0.11 0.01 0.13 -0.04 2.71 2.91 1agcA1 ASP 122 HB3 0.14 -0.00 -0.04 -0.04 2.70 2.75 1agcA1 TYR 123 H 0.32 0.56 0.43 -0.55 8.29 9.05 1agcA1 TYR 123 HA 0.13 0.13 1.00 -0.75 4.56 5.07 1agcA1 TYR 123 HB2 0.20 -0.00 -0.03 -0.04 3.06 3.19 1agcA1 TYR 123 HB3 0.20 0.01 -0.04 -0.04 2.98 3.11 1agcA1 TYR 123 HD2 0.10 0.05 -0.06 -0.04 7.15 7.19 1agcA1 TYR 123 HE2 -0.15 0.00 -0.11 -0.04 6.85 6.55 1agcA1 ILE 124 H 0.38 0.35 0.37 -0.55 8.25 8.80 1agcA1 ILE 124 HA 0.07 0.32 0.91 -0.75 4.18 4.73 1agcA1 ILE 124 HB -0.32 -0.04 -0.16 -0.04 1.89 1.33 1agcA1 ILE 124 HG12 0.34 0.01 -0.05 -0.04 1.49 1.76 1agcA1 ILE 124 HG13 -0.04 -0.00 -0.03 -0.04 1.21 1.10 1agcA1 ILE 124 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.88 1agcA1 ILE 124 HD13 -0.56 -0.00 -0.14 -0.04 0.88 0.13 1agcA1 ALA 125 H 0.34 0.48 0.34 -0.55 8.40 9.02 1agcA1 ALA 125 HA 0.49 0.21 1.00 -0.75 4.34 5.29 1agcA1 ALA 125 HB3 0.22 0.02 -0.00 -0.04 1.41 1.61 1agcA1 LEU 126 H 0.34 0.66 0.32 -0.55 8.37 9.15 1agcA1 LEU 126 HA -0.52 0.06 0.67 -0.75 4.35 3.81 1agcA1 LEU 126 HB2 -0.21 -0.02 0.11 -0.04 1.64 1.48 1agcA1 LEU 126 HB3 -0.01 -0.05 0.18 -0.04 1.64 1.71 1agcA1 LEU 126 HG -0.28 0.16 -0.09 -0.04 1.64 1.38 1agcA1 LEU 126 HD13 -1.08 0.02 -0.16 -0.04 0.93 -0.33 1agcA1 LEU 126 HD23 -0.13 -0.00 -0.12 -0.04 0.89 0.59 1agcA1 ASN 127 H -0.22 0.65 0.37 -0.55 8.53 8.79 1agcA1 ASN 127 HA -0.02 0.13 0.58 -0.75 4.76 4.69 1agcA1 ASN 127 HB2 -0.11 -0.12 0.07 -0.04 2.88 2.68 1agcA1 ASN 127 HB3 -0.05 -0.07 0.08 -0.04 2.79 2.70 1agcA1 ASN 127 HD21 0.03 0.11 -0.32 -0.04 7.03 6.82 1agcA1 ASN 127 HD22 -0.03 -0.09 -0.19 -0.04 7.74 7.39 1agcA1 GLU 128 H -0.05 0.17 0.15 -0.55 8.60 8.32 1agcA1 GLU 128 HA -0.11 0.20 0.33 -0.75 4.29 3.95 1agcA1 GLU 128 HB2 -0.06 0.03 0.16 -0.04 2.09 2.18 1agcA1 GLU 128 HB3 -0.05 -0.03 0.11 -0.04 1.99 1.98 1agcA1 GLU 128 HG2 -0.06 0.02 -0.01 -0.04 2.34 2.25 1agcA1 GLU 128 HG3 -0.09 0.01 0.15 -0.04 2.34 2.36 1agcA1 ASP 129 H -0.07 -0.01 -0.32 -0.55 8.40 7.44 1agcA1 ASP 129 HA -0.06 0.16 0.34 -0.75 4.63 4.32 1agcA1 ASP 129 HB2 -0.06 0.08 0.04 -0.04 2.71 2.73 1agcA1 ASP 129 HB3 -0.05 0.03 0.05 -0.04 2.70 2.69 1agcA1 LEU 130 H -0.13 0.54 -0.50 -0.55 8.37 7.73 1agcA1 LEU 130 HA -0.19 0.04 0.20 -0.75 4.35 3.65 1agcA1 LEU 130 HB2 -0.08 0.22 0.10 -0.04 1.64 1.84 1agcA1 LEU 130 HB3 -0.09 -0.10 0.18 -0.04 1.64 1.58 1agcA1 LEU 130 HG -0.07 0.21 -0.23 -0.04 1.64 1.50 1agcA1 LEU 130 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.79 1agcA1 LEU 130 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.67 1agcA1 ARG 131 H -0.20 -0.17 -0.22 -0.55 8.46 7.33 1agcA1 ARG 131 HA -0.18 0.17 0.79 -0.75 4.34 4.37 1agcA1 ARG 131 HB2 -0.09 -0.06 -0.14 -0.04 1.90 1.57 1agcA1 ARG 131 HB3 -0.07 -0.02 -0.03 -0.04 1.80 1.65 1agcA1 ARG 131 HG2 -0.08 0.18 -0.24 -0.04 1.67 1.49 1agcA1 ARG 131 HG3 -0.07 0.20 -0.29 -0.04 1.67 1.47 1agcA1 ARG 131 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.07 1agcA1 ARG 131 HD3 -0.04 0.02 -0.05 -0.04 3.22 3.12 1agcA1 SER 132 H -0.25 -0.04 0.15 -0.55 8.46 7.77 1agcA1 SER 132 HA -0.16 0.24 0.92 -0.75 4.49 4.74 1agcA1 SER 132 HB2 0.01 0.06 0.10 -0.04 3.95 4.07 1agcA1 SER 132 HB3 -0.04 0.08 -0.08 -0.04 3.93 3.85 1agcA1 TRP 133 H 0.20 0.24 0.20 -0.55 7.97 8.06 1agcA1 TRP 133 HA 0.09 0.30 1.11 -0.75 4.62 5.37 1agcA1 TRP 133 HB2 0.06 -0.02 -0.05 -0.04 3.23 3.19 1agcA1 TRP 133 HB3 0.11 0.02 -0.10 -0.04 3.23 3.22 1agcA1 TRP 133 HD1 0.11 0.04 -0.03 -0.04 7.22 7.30 1agcA1 TRP 133 HE1 0.15 -0.03 -0.18 -0.04 10.20 10.10 1agcA1 TRP 133 HE3 0.30 0.04 -0.50 -0.04 7.59 7.39 1agcA1 TRP 133 HZ2 -0.11 -0.13 -0.20 -0.04 7.44 6.96 1agcA1 TRP 133 HZ3 0.34 0.08 -0.15 -0.04 7.13 7.37 1agcA1 TRP 133 HH2 -0.28 0.02 -0.16 -0.04 7.19 6.74 1agcA1 THR 134 H 0.31 0.58 0.29 -0.55 8.28 8.91 1agcA1 THR 134 HA 0.11 0.18 0.91 -0.75 4.39 4.84 1agcA1 THR 134 HB 0.13 -0.04 0.14 -0.04 4.32 4.50 1agcA1 THR 134 HG23 0.06 0.02 -0.10 -0.04 1.22 1.16 1agcA1 ALA 135 H 0.03 0.22 0.09 -0.55 8.40 8.20 1agcA1 ALA 135 HA -0.11 0.18 0.95 -0.75 4.34 4.61 1agcA1 ALA 135 HB3 -0.15 -0.02 -0.06 -0.04 1.41 1.13 1agcA1 ALA 136 H -0.14 0.69 0.28 -0.55 8.40 8.68 1agcA1 ALA 136 HA 0.00 0.14 0.60 -0.75 4.34 4.33 1agcA1 ALA 136 HB3 0.04 -0.02 0.04 -0.04 1.41 1.44 1agcA1 ASP 137 H -0.14 0.07 0.04 -0.55 8.40 7.82 1agcA1 ASP 137 HA -0.02 0.23 0.58 -0.75 4.63 4.66 1agcA1 ASP 137 HB2 0.04 -0.07 0.22 -0.04 2.71 2.85 1agcA1 ASP 137 HB3 0.07 0.24 -0.05 -0.04 2.70 2.91 1agcA1 THR 138 H -0.05 0.26 0.17 -0.55 8.28 8.11 1agcA1 THR 138 HA -0.14 0.09 0.42 -0.75 4.39 4.00 1agcA1 THR 138 HB -0.12 0.06 0.07 -0.04 4.32 4.29 1agcA1 THR 138 HG23 -0.06 0.02 0.05 -0.04 1.22 1.18 1agcA1 ALA 139 H -0.19 0.11 -0.12 -0.55 8.40 7.65 1agcA1 ALA 139 HA -0.46 0.18 0.60 -0.75 4.34 3.91 1agcA1 ALA 139 HB3 -0.50 0.06 0.03 -0.04 1.41 0.95 1agcA1 ALA 140 H -0.33 0.10 -0.18 -0.55 8.40 7.44 1agcA1 ALA 140 HA -0.91 0.06 0.36 -0.75 4.34 3.10 1agcA1 ALA 140 HB3 -0.76 0.01 0.20 -0.04 1.41 0.82 1agcA1 GLN 141 H -0.28 0.34 -0.29 -0.55 8.47 7.69 1agcA1 GLN 141 HA -0.21 -0.02 0.38 -0.75 4.36 3.75 1agcA1 GLN 141 HB2 -0.19 0.19 0.12 -0.04 2.15 2.23 1agcA1 GLN 141 HB3 -0.15 -0.00 0.04 -0.04 2.02 1.87 1agcA1 GLN 141 HG2 -0.10 -0.04 0.01 -0.04 2.40 2.23 1agcA1 GLN 141 HG3 -0.14 0.17 -0.00 -0.04 2.39 2.37 1agcA1 GLN 141 HE21 -0.05 0.01 -0.08 -0.04 6.97 6.81 1agcA1 GLN 141 HE22 -0.06 0.04 -0.16 -0.04 7.69 7.47 1agcA1 ILE 142 H -0.42 0.38 -0.44 -0.55 8.25 7.23 1agcA1 ILE 142 HA -0.30 0.04 0.42 -0.75 4.18 3.58 1agcA1 ILE 142 HB -1.03 0.15 0.16 -0.04 1.89 1.13 1agcA1 ILE 142 HG12 -0.48 0.18 0.23 -0.04 1.49 1.38 1agcA1 ILE 142 HG13 -0.54 -0.00 0.08 -0.04 1.21 0.70 1agcA1 ILE 142 HG23 -0.41 -0.01 -0.07 -0.04 0.93 0.40 1agcA1 ILE 142 HD13 -0.23 -0.03 -0.01 -0.04 0.88 0.56 1agcA1 THR 143 H -0.49 0.31 -0.11 -0.55 8.28 7.44 1agcA1 THR 143 HA -0.57 0.03 0.37 -0.75 4.39 3.47 1agcA1 THR 143 HB -0.60 0.12 0.17 -0.04 4.32 3.97 1agcA1 THR 143 HG23 -1.71 -0.02 -0.10 -0.04 1.22 -0.65 1agcA1 GLN 144 H -0.45 0.68 -0.14 -0.55 8.47 8.02 1agcA1 GLN 144 HA -0.55 -0.05 0.23 -0.75 4.36 3.24 1agcA1 GLN 144 HB2 -0.21 -0.03 0.00 -0.04 2.15 1.88 1agcA1 GLN 144 HB3 -0.18 0.13 0.15 -0.04 2.02 2.08 1agcA1 GLN 144 HG2 0.03 0.02 -0.20 -0.04 2.40 2.21 1agcA1 GLN 144 HG3 0.11 -0.09 -0.02 -0.04 2.39 2.35 1agcA1 GLN 144 HE21 0.10 0.06 0.04 -0.04 6.97 7.13 1agcA1 GLN 144 HE22 0.19 -0.06 0.02 -0.04 7.69 7.81 1agcA1 ARG 145 H -0.21 0.74 -0.04 -0.55 8.46 8.39 1agcA1 ARG 145 HA -0.05 -0.02 0.44 -0.75 4.34 3.95 1agcA1 ARG 145 HB2 -0.14 0.10 0.19 -0.04 1.90 2.01 1agcA1 ARG 145 HB3 -0.07 -0.04 0.07 -0.04 1.80 1.72 1agcA1 ARG 145 HG2 -0.06 -0.07 0.07 -0.04 1.67 1.57 1agcA1 ARG 145 HG3 -0.12 0.23 0.14 -0.04 1.67 1.88 1agcA1 ARG 145 HD2 -0.12 0.00 -0.01 -0.04 3.22 3.05 1agcA1 ARG 145 HD3 -0.07 -0.02 0.01 -0.04 3.22 3.10 1agcA1 LYS 146 H -0.21 0.59 -0.18 -0.55 8.42 8.07 1agcA1 LYS 146 HA -0.02 0.01 0.38 -0.75 4.32 3.94 1agcA1 LYS 146 HB2 -0.26 0.12 0.14 -0.04 1.87 1.83 1agcA1 LYS 146 HB3 0.01 -0.06 -0.03 -0.04 1.79 1.67 1agcA1 LYS 146 HG2 -0.05 -0.04 0.02 -0.04 1.46 1.34 1agcA1 LYS 146 HG3 -0.15 0.17 0.05 -0.04 1.46 1.49 1agcA1 LYS 146 HD2 -0.13 -0.03 -0.06 -0.04 1.69 1.44 1agcA1 LYS 146 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.56 1agcA1 LYS 146 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1agcA1 LYS 146 HE3 -0.04 -0.00 -0.08 -0.04 2.99 2.83 1agcA1 TRP 147 H -0.15 0.68 -0.08 -0.55 7.97 7.87 1agcA1 TRP 147 HA -0.11 0.02 0.51 -0.75 4.62 4.28 1agcA1 TRP 147 HB2 -0.77 0.10 0.09 -0.04 3.23 2.61 1agcA1 TRP 147 HB3 -0.44 -0.16 -0.02 -0.04 3.23 2.56 1agcA1 TRP 147 HD1 -0.16 0.01 -0.25 -0.04 7.22 6.77 1agcA1 TRP 147 HE1 -0.17 0.02 -0.08 -0.04 10.20 9.93 1agcA1 TRP 147 HE3 -2.88 -0.03 -0.16 -0.04 7.59 4.47 1agcA1 TRP 147 HZ2 -0.30 0.02 -0.09 -0.04 7.44 7.03 1agcA1 TRP 147 HZ3 -0.41 -0.01 -0.18 -0.04 7.13 6.49 1agcA1 TRP 147 HH2 -0.83 0.01 -0.13 -0.04 7.19 6.20 1agcA1 GLU 148 H 0.10 0.78 -0.03 -0.55 8.60 8.91 1agcA1 GLU 148 HA 0.26 -0.06 0.45 -0.75 4.29 4.19 1agcA1 GLU 148 HB2 0.08 0.14 0.22 -0.04 2.09 2.49 1agcA1 GLU 148 HB3 0.10 -0.01 0.06 -0.04 1.99 2.10 1agcA1 GLU 148 HG2 0.26 -0.03 0.08 -0.04 2.34 2.60 1agcA1 GLU 148 HG3 0.31 -0.02 0.07 -0.04 2.34 2.65 1agcA1 ALA 149 H 0.06 0.58 -0.10 -0.55 8.40 8.40 1agcA1 ALA 149 HA 0.05 0.02 0.34 -0.75 4.34 3.98 1agcA1 ALA 149 HB3 0.03 0.01 0.13 -0.04 1.41 1.53 1agcA1 ALA 150 H 0.10 0.45 -0.18 -0.55 8.40 8.22 1agcA1 ALA 150 HA 0.04 0.11 0.55 -0.75 4.34 4.28 1agcA1 ALA 150 HB3 0.06 -0.02 0.07 -0.04 1.41 1.48 1agcA1 ARG 151 H 0.10 0.38 -0.56 -0.55 8.46 7.83 1agcA1 ARG 151 HA 0.11 -0.01 0.36 -0.75 4.34 4.05 1agcA1 ARG 151 HB2 0.03 0.15 -0.11 -0.04 1.90 1.93 1agcA1 ARG 151 HB3 0.04 -0.14 0.21 -0.04 1.80 1.86 1agcA1 ARG 151 HG2 0.06 -0.02 0.09 -0.04 1.67 1.75 1agcA1 ARG 151 HG3 0.05 0.17 -0.05 -0.04 1.67 1.80 1agcA1 ARG 151 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1agcA1 ARG 151 HD3 0.02 -0.07 0.03 -0.04 3.22 3.17 1agcA1 VAL 152 H 0.15 0.57 0.04 -0.55 8.24 8.45 1agcA1 VAL 152 HA -0.06 0.15 0.43 -0.75 4.13 3.89 1agcA1 VAL 152 HB -0.12 -0.03 0.09 -0.04 2.12 2.02 1agcA1 VAL 152 HG13 -0.68 -0.01 -0.15 -0.04 0.97 0.09 1agcA1 VAL 152 HG23 -0.33 0.03 -0.05 -0.04 0.95 0.56 1agcA1 ALA 153 H 0.37 0.18 -0.10 -0.55 8.40 8.30 1agcA1 ALA 153 HA -0.04 -0.00 0.21 -0.75 4.34 3.76 1agcA1 ALA 153 HB3 -0.17 0.04 -0.09 -0.04 1.41 1.14 1agcA1 GLU 154 H 0.03 0.17 -0.52 -0.55 8.60 7.74 1agcA1 GLU 154 HA -0.02 0.09 0.35 -0.75 4.29 3.96 1agcA1 GLU 154 HB2 0.01 0.23 0.07 -0.04 2.09 2.36 1agcA1 GLU 154 HB3 -0.00 0.00 -0.06 -0.04 1.99 1.89 1agcA1 GLU 154 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 1agcA1 GLU 154 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 1agcA1 GLN 155 H -0.01 0.38 -0.19 -0.55 8.47 8.10 1agcA1 GLN 155 HA -0.01 0.05 0.56 -0.75 4.36 4.20 1agcA1 GLN 155 HB2 -0.07 0.13 0.21 -0.04 2.15 2.38 1agcA1 GLN 155 HB3 -0.06 -0.06 0.04 -0.04 2.02 1.90 1agcA1 GLN 155 HG2 -0.02 0.18 0.14 -0.04 2.40 2.66 1agcA1 GLN 155 HG3 -0.06 -0.01 0.05 -0.04 2.39 2.34 1agcA1 GLN 155 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 1agcA1 GLN 155 HE22 -0.04 -0.02 0.02 -0.04 7.69 7.61 1agcA1 ASP 156 H -0.02 0.48 -0.02 -0.55 8.40 8.28 1agcA1 ASP 156 HA 0.02 0.01 0.39 -0.75 4.63 4.29 1agcA1 ASP 156 HB2 -0.04 0.09 0.09 -0.04 2.71 2.81 1agcA1 ASP 156 HB3 0.02 -0.02 -0.01 -0.04 2.70 2.65 1agcA1 ARG 157 H -0.03 0.79 -0.07 -0.55 8.46 8.60 1agcA1 ARG 157 HA -0.02 -0.03 0.38 -0.75 4.34 3.92 1agcA1 ARG 157 HB2 -0.07 0.30 0.21 -0.04 1.90 2.30 1agcA1 ARG 157 HB3 -0.03 0.03 0.15 -0.04 1.80 1.92 1agcA1 ARG 157 HG2 -0.03 -0.09 -0.21 -0.04 1.67 1.30 1agcA1 ARG 157 HG3 -0.04 -0.04 0.05 -0.04 1.67 1.60 1agcA1 ARG 157 HD2 -0.05 0.14 0.00 -0.04 3.22 3.26 1agcA1 ARG 157 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 1agcA1 ALA 158 H 0.01 0.50 -0.24 -0.55 8.40 8.13 1agcA1 ALA 158 HA -0.00 0.01 0.44 -0.75 4.34 4.04 1agcA1 ALA 158 HB3 0.01 0.04 0.16 -0.04 1.41 1.58 1agcA1 TYR 159 H 0.13 0.51 -0.26 -0.55 8.29 8.12 1agcA1 TYR 159 HA 0.02 -0.06 0.52 -0.75 4.56 4.29 1agcA1 TYR 159 HB2 -0.03 0.00 0.09 -0.04 3.06 3.09 1agcA1 TYR 159 HB3 -0.03 0.14 0.22 -0.04 2.98 3.27 1agcA1 TYR 159 HD2 0.05 0.04 -0.04 -0.04 7.15 7.16 1agcA1 TYR 159 HE2 0.23 0.01 -0.11 -0.04 6.85 6.94 1agcA1 LEU 160 H 0.10 0.81 0.07 -0.55 8.37 8.80 1agcA1 LEU 160 HA -0.15 -0.06 0.33 -0.75 4.35 3.72 1agcA1 LEU 160 HB2 0.03 0.09 0.10 -0.04 1.64 1.81 1agcA1 LEU 160 HB3 0.05 -0.06 0.04 -0.04 1.64 1.62 1agcA1 LEU 160 HG 0.26 0.14 0.09 -0.04 1.64 2.08 1agcA1 LEU 160 HD13 0.07 -0.04 -0.17 -0.04 0.93 0.75 1agcA1 LEU 160 HD23 0.30 0.02 0.06 -0.04 0.89 1.23 1agcA1 GLU 161 H -0.04 0.62 -0.16 -0.55 8.60 8.48 1agcA1 GLU 161 HA -0.04 0.08 0.68 -0.75 4.29 4.26 1agcA1 GLU 161 HB2 -0.03 0.07 0.06 -0.04 2.09 2.15 1agcA1 GLU 161 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.90 1agcA1 GLU 161 HG2 -0.03 -0.05 -0.02 -0.04 2.34 2.20 1agcA1 GLU 161 HG3 -0.03 0.10 0.04 -0.04 2.34 2.42 1agcA1 GLY 162 H -0.08 0.31 -0.27 -0.55 8.43 7.85 1agcA1 GLY 162 HA2 -0.07 0.20 0.94 -0.51 4.01 4.57 1agcA1 GLY 162 HA3 -0.06 0.04 0.44 -0.51 4.01 3.92 1agcA1 THR 163 H -0.07 0.23 0.22 -0.55 8.28 8.11 1agcA1 THR 163 HA -0.10 0.01 0.35 -0.75 4.39 3.89 1agcA1 THR 163 HB -0.09 0.05 0.21 -0.04 4.32 4.45 1agcA1 THR 163 HG23 0.46 -0.00 -0.06 -0.04 1.22 1.57 1agcA1 CYS 164 H -0.46 0.74 -0.07 -0.55 8.50 8.16 1agcA1 CYS 164 HA 0.05 -0.01 0.36 -0.75 4.58 4.23 1agcA1 CYS 164 HB2 -0.86 -0.01 -0.04 -0.04 2.97 2.02 1agcA1 CYS 164 HB3 -0.19 0.19 0.09 -0.04 2.97 3.02 1agcA1 VAL 165 H -0.09 0.27 -0.30 -0.55 8.24 7.58 1agcA1 VAL 165 HA -0.00 -0.01 0.34 -0.75 4.13 3.70 1agcA1 VAL 165 HB -0.06 0.18 0.02 -0.04 2.12 2.22 1agcA1 VAL 165 HG13 -0.03 -0.03 -0.02 -0.04 0.97 0.84 1agcA1 VAL 165 HG23 -0.02 0.04 0.08 -0.04 0.95 1.01 1agcA1 GLU 166 H -0.12 0.61 -0.19 -0.55 8.60 8.35 1agcA1 GLU 166 HA -0.17 0.06 0.41 -0.75 4.29 3.83 1agcA1 GLU 166 HB2 -0.33 0.04 0.04 -0.04 2.09 1.79 1agcA1 GLU 166 HB3 -0.37 -0.05 -0.02 -0.04 1.99 1.50 1agcA1 GLU 166 HG2 -0.16 -0.02 -0.01 -0.04 2.34 2.12 1agcA1 GLU 166 HG3 -0.14 0.15 -0.00 -0.04 2.34 2.32 1agcA1 TRP 167 H -0.07 0.66 -0.04 -0.55 7.97 7.97 1agcA1 TRP 167 HA -0.36 0.01 0.49 -0.75 4.62 4.00 1agcA1 TRP 167 HB2 -0.07 0.13 0.17 -0.04 3.23 3.41 1agcA1 TRP 167 HB3 -0.55 -0.05 -0.03 -0.04 3.23 2.56 1agcA1 TRP 167 HD1 0.07 0.03 -0.08 -0.04 7.22 7.20 1agcA1 TRP 167 HE1 0.08 -0.04 -0.02 -0.04 10.20 10.19 1agcA1 TRP 167 HE3 -0.42 -0.04 0.05 -0.04 7.59 7.14 1agcA1 TRP 167 HZ2 0.13 -0.02 -0.02 -0.04 7.44 7.49 1agcA1 TRP 167 HZ3 0.07 0.01 -0.01 -0.04 7.13 7.16 1agcA1 TRP 167 HH2 0.21 -0.04 -0.01 -0.04 7.19 7.31 1agcA1 LEU 168 H 0.04 0.65 -0.12 -0.55 8.37 8.39 1agcA1 LEU 168 HA 0.05 -0.03 0.33 -0.75 4.35 3.95 1agcA1 LEU 168 HB2 0.12 -0.01 0.09 -0.04 1.64 1.80 1agcA1 LEU 168 HB3 0.03 0.15 0.11 -0.04 1.64 1.89 1agcA1 LEU 168 HG 0.03 0.04 -0.27 -0.04 1.64 1.40 1agcA1 LEU 168 HD13 0.10 -0.03 -0.09 -0.04 0.93 0.88 1agcA1 LEU 168 HD23 0.12 -0.02 -0.25 -0.04 0.89 0.69 1agcA1 ARG 169 H -0.09 0.52 -0.28 -0.55 8.46 8.06 1agcA1 ARG 169 HA -0.08 0.02 0.37 -0.75 4.34 3.89 1agcA1 ARG 169 HB2 -0.11 0.09 0.16 -0.04 1.90 2.00 1agcA1 ARG 169 HB3 -0.08 -0.06 0.03 -0.04 1.80 1.65 1agcA1 ARG 169 HG2 -0.04 -0.09 0.02 -0.04 1.67 1.52 1agcA1 ARG 169 HG3 -0.05 0.31 0.11 -0.04 1.67 2.00 1agcA1 ARG 169 HD2 -0.05 -0.05 0.01 -0.04 3.22 3.09 1agcA1 ARG 169 HD3 -0.03 0.13 0.09 -0.04 3.22 3.37 1agcA1 ARG 170 H -0.17 0.43 -0.23 -0.55 8.46 7.94 1agcA1 ARG 170 HA -0.07 0.03 0.47 -0.75 4.34 4.02 1agcA1 ARG 170 HB2 -0.20 0.03 0.13 -0.04 1.90 1.81 1agcA1 ARG 170 HB3 -0.12 0.08 0.22 -0.04 1.80 1.94 1agcA1 ARG 170 HG2 0.18 -0.00 -0.20 -0.04 1.67 1.61 1agcA1 ARG 170 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 1agcA1 ARG 170 HD2 -0.23 -0.00 0.00 -0.04 3.22 2.95 1agcA1 ARG 170 HD3 0.34 -0.01 -0.00 -0.04 3.22 3.51 1agcA1 TYR 171 H -0.19 0.79 -0.01 -0.55 8.29 8.34 1agcA1 TYR 171 HA -0.03 0.01 0.36 -0.75 4.56 4.15 1agcA1 TYR 171 HB2 -0.17 0.12 0.10 -0.04 3.06 3.06 1agcA1 TYR 171 HB3 -0.54 -0.06 -0.07 -0.04 2.98 2.27 1agcA1 TYR 171 HD2 0.07 -0.01 -0.10 -0.04 7.15 7.06 1agcA1 TYR 171 HE2 0.12 -0.03 -0.08 -0.04 6.85 6.82 1agcA1 LEU 172 H -0.13 0.64 -0.20 -0.55 8.37 8.14 1agcA1 LEU 172 HA -0.39 -0.02 0.29 -0.75 4.35 3.48 1agcA1 LEU 172 HB2 -0.16 0.14 0.06 -0.04 1.64 1.64 1agcA1 LEU 172 HB3 -0.26 -0.02 -0.09 -0.04 1.64 1.22 1agcA1 LEU 172 HG -0.18 0.12 -0.00 -0.04 1.64 1.55 1agcA1 LEU 172 HD13 -0.15 -0.03 -0.17 -0.04 0.93 0.54 1agcA1 LEU 172 HD23 -0.61 -0.03 -0.11 -0.04 0.89 0.11 1agcA1 GLU 173 H -0.11 0.37 -0.38 -0.55 8.60 7.93 1agcA1 GLU 173 HA -0.09 0.04 0.55 -0.75 4.29 4.04 1agcA1 GLU 173 HB2 -0.06 0.07 0.13 -0.04 2.09 2.18 1agcA1 GLU 173 HB3 -0.05 0.11 0.21 -0.04 1.99 2.22 1agcA1 GLU 173 HG2 -0.03 -0.04 0.01 -0.04 2.34 2.24 1agcA1 GLU 173 HG3 -0.02 -0.02 -0.15 -0.04 2.34 2.11 1agcA1 ASN 174 H -0.04 0.60 0.02 -0.55 8.53 8.56 1agcA1 ASN 174 HA 0.02 0.03 0.51 -0.75 4.76 4.57 1agcA1 ASN 174 HB2 0.16 0.06 0.14 -0.04 2.88 3.20 1agcA1 ASN 174 HB3 0.21 0.01 0.12 -0.04 2.79 3.09 1agcA1 ASN 174 HD21 0.14 -0.08 -0.01 -0.04 7.03 7.04 1agcA1 ASN 174 HD22 0.25 0.01 -0.02 -0.04 7.74 7.94 1agcA1 GLY 175 H -0.37 0.48 -0.37 -0.55 8.43 7.62 1agcA1 GLY 175 HA2 -0.15 0.14 0.89 -0.51 4.01 4.38 1agcA1 GLY 175 HA3 -1.08 -0.02 0.36 -0.51 4.01 2.76 1agcA1 LYS 176 H -0.14 0.38 -0.30 -0.55 8.42 7.80 1agcA1 LYS 176 HA -0.17 0.05 0.39 -0.75 4.32 3.83 1agcA1 LYS 176 HB2 -0.06 -0.04 0.08 -0.04 1.87 1.81 1agcA1 LYS 176 HB3 -0.10 0.21 0.24 -0.04 1.79 2.09 1agcA1 LYS 176 HG2 -0.06 0.17 0.11 -0.04 1.46 1.64 1agcA1 LYS 176 HG3 -0.04 -0.08 -0.04 -0.04 1.46 1.26 1agcA1 LYS 176 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 1agcA1 LYS 176 HD3 -0.04 0.01 0.09 -0.04 1.68 1.69 1agcA1 LYS 176 HE2 -0.02 0.11 0.07 -0.04 2.99 3.11 1agcA1 LYS 176 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1agcA1 ASP 177 H -0.05 0.10 -0.27 -0.55 8.40 7.63 1agcA1 ASP 177 HA -0.02 0.10 0.27 -0.75 4.63 4.23 1agcA1 ASP 177 HB2 0.00 -0.04 -0.02 -0.04 2.71 2.61 1agcA1 ASP 177 HB3 0.00 0.04 -0.00 -0.04 2.70 2.70 1agcA1 THR 178 H -0.08 0.18 -0.31 -0.55 8.28 7.52 1agcA1 THR 178 HA -0.05 0.26 0.98 -0.75 4.39 4.83 1agcA1 THR 178 HB -0.08 0.03 -0.03 -0.04 4.32 4.20 1agcA1 THR 178 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.10 1agcA1 LEU 179 H -0.20 0.54 0.23 -0.55 8.37 8.40 1agcA1 LEU 179 HA 0.01 0.04 0.46 -0.75 4.35 4.12 1agcA1 LEU 179 HB2 -0.35 0.08 -0.05 -0.04 1.64 1.29 1agcA1 LEU 179 HB3 -0.23 -0.05 -0.01 -0.04 1.64 1.30 1agcA1 LEU 179 HG -0.68 0.01 0.13 -0.04 1.64 1.06 1agcA1 LEU 179 HD13 -1.33 -0.01 -0.14 -0.04 0.93 -0.59 1agcA1 LEU 179 HD23 0.10 -0.01 -0.00 -0.04 0.89 0.94 1agcA1 GLU 180 H -0.07 0.29 -0.15 -0.55 8.60 8.12 1agcA1 GLU 180 HA 0.11 0.10 0.62 -0.75 4.29 4.37 1agcA1 GLU 180 HB2 -0.02 0.26 0.12 -0.04 2.09 2.41 1agcA1 GLU 180 HB3 0.03 -0.06 0.16 -0.04 1.99 2.07 1agcA1 GLU 180 HG2 -0.16 -0.07 -0.03 -0.04 2.34 2.04 1agcA1 GLU 180 HG3 -0.08 -0.04 0.06 -0.04 2.34 2.24 1agcA1 ARG 181 H 0.06 0.35 -0.71 -0.55 8.46 7.61 1agcA1 ARG 181 HA 0.08 0.13 0.92 -0.75 4.34 4.71 1agcA1 ARG 181 HB2 0.03 0.03 -0.13 -0.04 1.90 1.78 1agcA1 ARG 181 HB3 0.02 0.03 0.08 -0.04 1.80 1.89 1agcA1 ARG 181 HG2 0.08 0.03 -0.40 -0.04 1.67 1.34 1agcA1 ARG 181 HG3 0.06 -0.04 -0.02 -0.04 1.67 1.63 1agcA1 ARG 181 HD2 0.03 -0.08 -0.01 -0.04 3.22 3.13 1agcA1 ARG 181 HD3 0.02 0.16 0.08 -0.04 3.22 3.44 1agcA1 ALA 182 H 0.13 0.17 0.13 -0.55 8.40 8.28 1agcA1 ALA 182 HA 0.36 0.18 0.72 -0.75 4.34 4.85 1agcA1 ALA 182 HB3 0.17 -0.02 0.01 -0.04 1.41 1.52 1agcA1 ASP 183 H 0.38 0.40 0.30 -0.55 8.40 8.93 1agcA1 ASP 183 HA 0.14 0.17 0.92 -0.75 4.63 5.10 1agcA1 ASP 183 HB2 0.23 -0.13 0.21 -0.04 2.71 2.98 1agcA1 ASP 183 HB3 0.12 0.12 0.10 -0.04 2.70 3.00 1agcA1 PRO 184 HA -0.01 -0.02 0.39 -0.51 4.44 4.29 1agcA1 PRO 184 HB2 0.05 0.05 -0.07 -0.04 2.28 2.27 1agcA1 PRO 184 HB3 0.10 0.23 -0.15 -0.04 2.02 2.17 1agcA1 PRO 184 HG2 0.06 -0.03 0.01 -0.04 2.03 2.04 1agcA1 PRO 184 HG3 0.06 0.02 0.08 -0.04 2.03 2.15 1agcA1 PRO 184 HD2 0.09 0.03 0.27 -0.04 3.68 4.03 1agcA1 PRO 184 HD3 0.11 0.27 0.22 -0.04 3.65 4.20 1agcA1 PRO 185 HA 0.17 0.27 0.47 -0.51 4.44 4.84 1agcA1 PRO 185 HB2 0.01 -0.03 -0.13 -0.04 2.28 2.09 1agcA1 PRO 185 HB3 -0.25 0.01 -0.04 -0.04 2.02 1.69 1agcA1 PRO 185 HG2 -0.05 0.01 -0.02 -0.04 2.03 1.93 1agcA1 PRO 185 HG3 -0.19 0.01 -0.10 -0.04 2.03 1.71 1agcA1 PRO 185 HD2 -0.06 0.05 0.07 -0.04 3.68 3.70 1agcA1 PRO 185 HD3 -0.69 0.12 0.06 -0.04 3.65 3.10 1agcA1 LYS 186 H 0.16 0.65 0.33 -0.55 8.42 9.01 1agcA1 LYS 186 HA 0.08 0.10 0.69 -0.75 4.32 4.44 1agcA1 LYS 186 HB2 0.12 -0.08 0.13 -0.04 1.87 2.00 1agcA1 LYS 186 HB3 0.08 -0.01 -0.02 -0.04 1.79 1.80 1agcA1 LYS 186 HG2 0.04 -0.06 -0.01 -0.04 1.46 1.39 1agcA1 LYS 186 HG3 0.06 0.05 -0.02 -0.04 1.46 1.50 1agcA1 LYS 186 HD2 0.07 0.10 -0.05 -0.04 1.69 1.77 1agcA1 LYS 186 HD3 0.10 0.21 0.05 -0.04 1.68 1.99 1agcA1 LYS 186 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.95 1agcA1 LYS 186 HE3 0.05 -0.09 -0.08 -0.04 2.99 2.83 1agcA1 THR 187 H 0.10 0.19 0.13 -0.55 8.28 8.15 1agcA1 THR 187 HA 0.23 0.40 1.05 -0.75 4.39 5.31 1agcA1 THR 187 HB 0.07 -0.02 0.03 -0.04 4.32 4.35 1agcA1 THR 187 HG23 0.04 0.02 -0.23 -0.04 1.22 1.01 1agcA1 HIS 188 H 0.20 0.43 0.32 -0.55 8.41 8.81 1agcA1 HIS 188 HA 0.11 0.07 0.34 -0.75 4.63 4.40 1agcA1 HIS 188 HB2 0.10 -0.00 0.15 -0.04 3.26 3.47 1agcA1 HIS 188 HB3 0.07 0.16 0.03 -0.04 3.20 3.41 1agcA1 HIS 188 HD2 0.07 0.05 -0.25 -0.04 6.97 6.80 1agcA1 HIS 188 HE1 -0.48 -0.00 -0.13 -0.04 7.75 7.10 1agcA1 VAL 189 H 0.30 0.22 0.17 -0.55 8.24 8.38 1agcA1 VAL 189 HA 0.25 0.35 1.17 -0.75 4.13 5.14 1agcA1 VAL 189 HB 0.38 -0.01 -0.07 -0.04 2.12 2.38 1agcA1 VAL 189 HG13 0.52 -0.01 -0.20 -0.04 0.97 1.24 1agcA1 VAL 189 HG23 0.15 -0.02 -0.32 -0.04 0.95 0.72 1agcA1 THR 190 H 0.29 0.63 0.35 -0.55 8.28 9.01 1agcA1 THR 190 HA 0.20 0.21 0.96 -0.75 4.39 5.00 1agcA1 THR 190 HB -0.08 0.00 0.05 -0.04 4.32 4.25 1agcA1 THR 190 HG23 0.23 0.01 -0.13 -0.04 1.22 1.29 1agcA1 HIS 191 H -0.26 0.27 0.15 -0.55 8.41 8.03 1agcA1 HIS 191 HA -0.51 0.37 1.01 -0.75 4.63 4.75 1agcA1 HIS 191 HB2 -1.93 -0.01 -0.21 -0.04 3.26 1.07 1agcA1 HIS 191 HB3 -0.73 0.01 0.09 -0.04 3.20 2.53 1agcA1 HIS 191 HD2 -0.95 0.01 -0.15 -0.04 6.97 5.83 1agcA1 HIS 191 HE1 -0.23 -0.00 -0.08 -0.04 7.75 7.40 1agcA1 HIS 192 H -0.40 0.69 0.23 -0.55 8.41 8.39 1agcA1 HIS 192 HA -0.24 0.25 1.07 -0.75 4.63 4.96 1agcA1 HIS 192 HB2 -0.22 -0.10 0.16 -0.04 3.26 3.07 1agcA1 HIS 192 HB3 -0.15 0.09 0.04 -0.04 3.20 3.14 1agcA1 HIS 192 HD2 -0.20 0.06 -0.22 -0.04 6.97 6.57 1agcA1 HIS 192 HE1 0.05 0.02 -0.10 -0.04 7.75 7.67 1agcA1 PRO 193 HA -0.28 0.00 0.59 -0.51 4.44 4.25 1agcA1 PRO 193 HB2 -0.09 0.02 0.05 -0.04 2.28 2.21 1agcA1 PRO 193 HB3 -0.10 0.08 0.07 -0.04 2.02 2.03 1agcA1 PRO 193 HG2 -0.04 0.04 0.06 -0.04 2.03 2.05 1agcA1 PRO 193 HG3 -0.14 0.00 0.03 -0.04 2.03 1.89 1agcA1 PRO 193 HD2 -0.12 0.12 0.22 -0.04 3.68 3.86 1agcA1 PRO 193 HD3 -0.36 0.22 -0.05 -0.04 3.65 3.42 1agcA1 ILE 194 H -0.14 0.60 0.56 -0.55 8.25 8.72 1agcA1 ILE 194 HA -0.08 0.16 0.81 -0.75 4.18 4.31 1agcA1 ILE 194 HB -0.09 0.02 -0.05 -0.04 1.89 1.73 1agcA1 ILE 194 HG12 -0.09 0.03 -0.03 -0.04 1.49 1.36 1agcA1 ILE 194 HG13 -0.14 0.04 -0.10 -0.04 1.21 0.98 1agcA1 ILE 194 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 1agcA1 ILE 194 HD13 -0.10 -0.02 -0.18 -0.04 0.88 0.54 1agcA1 SER 195 H -0.10 0.47 0.39 -0.55 8.46 8.67 1agcA1 SER 195 HA -0.10 0.19 0.56 -0.75 4.49 4.40 1agcA1 SER 195 HB2 -0.13 -0.05 0.20 -0.04 3.95 3.93 1agcA1 SER 195 HB3 -0.02 0.22 -0.14 -0.04 3.93 3.95 1agcA1 ASP 196 H -0.40 0.20 0.18 -0.55 8.40 7.82 1agcA1 ASP 196 HA -0.16 0.13 0.47 -0.75 4.63 4.31 1agcA1 ASP 196 HB2 -0.67 -0.01 0.05 -0.04 2.71 2.04 1agcA1 ASP 196 HB3 -0.17 0.05 0.08 -0.04 2.70 2.61 1agcA1 HIS 197 H -0.54 -0.06 -0.26 -0.55 8.41 7.01 1agcA1 HIS 197 HA -0.01 0.22 0.83 -0.75 4.63 4.92 1agcA1 HIS 197 HB2 -0.02 0.03 -0.05 -0.04 3.26 3.18 1agcA1 HIS 197 HB3 -0.01 0.05 0.07 -0.04 3.20 3.26 1agcA1 HIS 197 HD2 -0.00 0.07 -0.09 -0.04 6.97 6.91 1agcA1 HIS 197 HE1 -0.01 0.04 0.03 -0.04 7.75 7.77 1agcA1 GLU 198 H -0.04 0.07 0.01 -0.55 8.60 8.09 1agcA1 GLU 198 HA -0.04 0.29 1.03 -0.75 4.29 4.81 1agcA1 GLU 198 HB2 -0.04 -0.09 -0.09 -0.04 2.09 1.82 1agcA1 GLU 198 HB3 -0.08 0.08 -0.07 -0.04 1.99 1.88 1agcA1 GLU 198 HG2 -0.00 0.10 -0.26 -0.04 2.34 2.14 1agcA1 GLU 198 HG3 0.05 -0.15 -0.40 -0.04 2.34 1.79 1agcA1 ALA 199 H -0.16 0.72 0.33 -0.55 8.40 8.74 1agcA1 ALA 199 HA -0.26 0.08 0.88 -0.75 4.34 4.29 1agcA1 ALA 199 HB3 -0.47 0.01 -0.19 -0.04 1.41 0.72 1agcA1 THR 200 H -0.27 0.70 0.23 -0.55 8.28 8.39 1agcA1 THR 200 HA -0.27 0.26 1.03 -0.75 4.39 4.67 1agcA1 THR 200 HB -0.10 -0.04 0.12 -0.04 4.32 4.25 1agcA1 THR 200 HG23 -0.19 -0.00 -0.25 -0.04 1.22 0.73 1agcA1 LEU 201 H -0.40 0.66 0.36 -0.55 8.37 8.45 1agcA1 LEU 201 HA -0.17 0.32 0.96 -0.75 4.35 4.71 1agcA1 LEU 201 HB2 -0.99 -0.03 0.19 -0.04 1.64 0.77 1agcA1 LEU 201 HB3 -0.24 0.02 0.01 -0.04 1.64 1.39 1agcA1 LEU 201 HG -0.43 -0.03 -0.17 -0.04 1.64 0.96 1agcA1 LEU 201 HD13 -0.41 -0.02 -0.01 -0.04 0.93 0.45 1agcA1 LEU 201 HD23 -0.21 0.00 -0.04 -0.04 0.89 0.60 1agcA1 ARG 202 H 0.11 0.58 0.22 -0.55 8.46 8.82 1agcA1 ARG 202 HA 0.12 0.28 1.11 -0.75 4.34 5.10 1agcA1 ARG 202 HB2 -0.28 -0.02 -0.12 -0.04 1.90 1.44 1agcA1 ARG 202 HB3 0.08 -0.07 0.05 -0.04 1.80 1.82 1agcA1 ARG 202 HG2 -1.26 0.00 -0.31 -0.04 1.67 0.06 1agcA1 ARG 202 HG3 -0.69 0.04 -0.14 -0.04 1.67 0.84 1agcA1 ARG 202 HD2 -0.60 -0.02 -0.12 -0.04 3.22 2.44 1agcA1 ARG 202 HD3 -2.75 0.01 -0.14 -0.04 3.22 0.29 1agcA1 CYS 203 H 0.27 0.76 0.35 -0.55 8.50 9.34 1agcA1 CYS 203 HA 0.10 0.21 1.02 -0.75 4.58 5.16 1agcA1 CYS 203 HB2 -0.50 -0.04 -0.05 -0.04 2.97 2.33 1agcA1 CYS 203 HB3 -0.23 -0.03 0.13 -0.04 2.97 2.80 1agcA1 TRP 204 H 0.18 0.68 0.38 -0.55 7.97 8.66 1agcA1 TRP 204 HA 0.14 0.24 1.00 -0.75 4.62 5.24 1agcA1 TRP 204 HB2 -0.43 -0.03 0.08 -0.04 3.23 2.81 1agcA1 TRP 204 HB3 0.07 0.03 -0.09 -0.04 3.23 3.20 1agcA1 TRP 204 HD1 -0.43 0.10 -0.15 -0.04 7.22 6.70 1agcA1 TRP 204 HE1 -0.10 -0.05 -0.12 -0.04 10.20 9.89 1agcA1 TRP 204 HE3 0.22 0.06 -0.08 -0.04 7.59 7.75 1agcA1 TRP 204 HZ2 -0.25 -0.02 -0.10 -0.04 7.44 7.03 1agcA1 TRP 204 HZ3 0.29 0.00 -0.10 -0.04 7.13 7.28 1agcA1 TRP 204 HH2 0.05 -0.00 -0.09 -0.04 7.19 7.11 1agcA1 ALA 205 H 0.40 0.59 0.33 -0.55 8.40 9.18 1agcA1 ALA 205 HA 0.21 0.18 0.64 -0.75 4.34 4.62 1agcA1 ALA 205 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 1agcA1 LEU 206 H 0.30 0.51 0.29 -0.55 8.37 8.92 1agcA1 LEU 206 HA 0.28 0.18 1.07 -0.75 4.35 5.13 1agcA1 LEU 206 HB2 0.18 0.05 0.06 -0.04 1.64 1.89 1agcA1 LEU 206 HB3 0.14 -0.03 0.09 -0.04 1.64 1.80 1agcA1 LEU 206 HG 0.43 -0.07 -0.40 -0.04 1.64 1.55 1agcA1 LEU 206 HD13 0.05 0.00 -0.10 -0.04 0.93 0.85 1agcA1 LEU 206 HD23 0.38 0.02 0.03 -0.04 0.89 1.27 1agcA1 GLY 207 H 0.04 0.17 0.18 -0.55 8.43 8.26 1agcA1 GLY 207 HA2 0.00 -0.07 0.30 -0.51 4.01 3.73 1agcA1 GLY 207 HA3 0.07 0.05 0.35 -0.51 4.01 3.97 1agcA1 PHE 208 H -0.09 0.21 -0.25 -0.55 8.34 7.65 1agcA1 PHE 208 HA 0.01 0.43 0.64 -0.75 4.62 4.95 1agcA1 PHE 208 HB2 -0.62 0.11 -0.06 -0.04 3.15 2.54 1agcA1 PHE 208 HB3 -0.21 -0.09 -0.25 -0.04 3.06 2.47 1agcA1 PHE 208 HD2 0.11 0.13 -0.38 -0.04 7.28 7.09 1agcA1 PHE 208 HE2 0.09 0.17 -0.19 -0.04 7.38 7.41 1agcA1 PHE 208 HZ 0.09 -0.01 -0.34 -0.04 7.32 7.02 1agcA1 TYR 209 H 0.37 0.69 0.31 -0.55 8.29 9.10 1agcA1 TYR 209 HA 0.42 -0.04 0.42 -0.75 4.56 4.61 1agcA1 TYR 209 HB2 0.18 0.02 -0.11 -0.04 3.06 3.10 1agcA1 TYR 209 HB3 0.19 -0.04 0.13 -0.04 2.98 3.22 1agcA1 TYR 209 HD2 0.25 0.20 -0.04 -0.04 7.15 7.51 1agcA1 TYR 209 HE2 0.22 0.10 -0.06 -0.04 6.85 7.07 1agcA1 PRO 210 HA -1.01 0.11 0.35 -0.51 4.44 3.38 1agcA1 PRO 210 HB2 -0.28 -0.13 0.14 -0.04 2.28 1.97 1agcA1 PRO 210 HB3 -0.50 0.08 0.15 -0.04 2.02 1.71 1agcA1 PRO 210 HG2 -0.15 0.01 0.02 -0.04 2.03 1.87 1agcA1 PRO 210 HG3 -0.12 0.09 0.09 -0.04 2.03 2.05 1agcA1 PRO 210 HD2 0.01 0.06 0.46 -0.04 3.68 4.16 1agcA1 PRO 210 HD3 0.07 0.18 0.12 -0.04 3.65 3.98 1agcA1 ALA 211 H -0.45 0.10 0.10 -0.55 8.40 7.60 1agcA1 ALA 211 HA -0.17 0.13 0.29 -0.75 4.34 3.84 1agcA1 ALA 211 HB3 -1.00 0.00 -0.01 -0.04 1.41 0.36 1agcA1 GLU 212 H -0.12 -0.04 -0.27 -0.55 8.60 7.63 1agcA1 GLU 212 HA -0.05 0.01 0.44 -0.75 4.29 3.93 1agcA1 GLU 212 HB2 -0.09 -0.04 0.04 -0.04 2.09 1.95 1agcA1 GLU 212 HB3 -0.13 -0.01 0.02 -0.04 1.99 1.83 1agcA1 GLU 212 HG2 -0.09 0.00 -0.09 -0.04 2.34 2.12 1agcA1 GLU 212 HG3 -0.10 0.02 -0.35 -0.04 2.34 1.87 1agcA1 ILE 213 H -0.04 0.26 0.27 -0.55 8.25 8.19 1agcA1 ILE 213 HA -0.06 0.18 0.64 -0.75 4.18 4.18 1agcA1 ILE 213 HB -0.26 0.15 -0.42 -0.04 1.89 1.31 1agcA1 ILE 213 HG12 -0.20 -0.07 -0.13 -0.04 1.49 1.04 1agcA1 ILE 213 HG13 -0.15 0.18 0.11 -0.04 1.21 1.31 1agcA1 ILE 213 HG23 -0.13 -0.01 -0.20 -0.04 0.93 0.54 1agcA1 ILE 213 HD13 -0.87 -0.02 -0.16 -0.04 0.88 -0.21 1agcA1 THR 214 H -0.07 0.53 0.26 -0.55 8.28 8.44 1agcA1 THR 214 HA -0.05 0.15 0.87 -0.75 4.39 4.61 1agcA1 THR 214 HB -0.04 -0.06 0.11 -0.04 4.32 4.30 1agcA1 THR 214 HG23 -0.03 0.00 -0.14 -0.04 1.22 1.02 1agcA1 LEU 215 H -0.04 0.25 0.12 -0.55 8.37 8.15 1agcA1 LEU 215 HA -0.08 0.39 0.98 -0.75 4.35 4.89 1agcA1 LEU 215 HB2 -0.04 -0.02 0.01 -0.04 1.64 1.54 1agcA1 LEU 215 HB3 -0.10 -0.01 -0.09 -0.04 1.64 1.39 1agcA1 LEU 215 HG -0.09 -0.05 -0.30 -0.04 1.64 1.17 1agcA1 LEU 215 HD13 0.00 0.03 -0.31 -0.04 0.93 0.61 1agcA1 LEU 215 HD23 -0.10 0.02 -0.16 -0.04 0.89 0.61 1agcA1 THR 216 H -0.08 0.53 0.29 -0.55 8.28 8.47 1agcA1 THR 216 HA 0.05 0.14 0.69 -0.75 4.39 4.51 1agcA1 THR 216 HB 0.03 -0.03 0.01 -0.04 4.32 4.29 1agcA1 THR 216 HG23 0.00 -0.00 -0.20 -0.04 1.22 0.98 1agcA1 TRP 217 H 0.29 0.14 0.13 -0.55 7.97 7.98 1agcA1 TRP 217 HA 0.18 0.36 1.05 -0.75 4.62 5.46 1agcA1 TRP 217 HB2 0.11 -0.05 0.00 -0.04 3.23 3.25 1agcA1 TRP 217 HB3 0.21 0.04 -0.15 -0.04 3.23 3.28 1agcA1 TRP 217 HD1 0.07 -0.03 -0.36 -0.04 7.22 6.86 1agcA1 TRP 217 HE1 0.02 0.33 -0.21 -0.04 10.20 10.31 1agcA1 TRP 217 HE3 0.25 0.07 -0.21 -0.04 7.59 7.66 1agcA1 TRP 217 HZ2 0.02 -0.06 -0.52 -0.04 7.44 6.84 1agcA1 TRP 217 HZ3 0.19 0.11 -0.43 -0.04 7.13 6.96 1agcA1 TRP 217 HH2 0.11 -0.05 -0.19 -0.04 7.19 7.02 1agcA1 GLN 218 H 0.50 0.62 0.32 -0.55 8.47 9.37 1agcA1 GLN 218 HA 0.13 0.30 0.85 -0.75 4.36 4.88 1agcA1 GLN 218 HB2 0.24 0.00 0.01 -0.04 2.15 2.36 1agcA1 GLN 218 HB3 0.06 -0.14 -0.31 -0.04 2.02 1.59 1agcA1 GLN 218 HG2 -0.07 -0.03 -0.48 -0.04 2.40 1.78 1agcA1 GLN 218 HG3 -0.17 0.00 -0.41 -0.04 2.39 1.77 1agcA1 GLN 218 HE21 -0.37 0.04 -0.12 -0.04 6.97 6.48 1agcA1 GLN 218 HE22 -0.48 -0.04 -0.18 -0.04 7.69 6.95 1agcA1 ARG 219 H -0.01 0.61 0.17 -0.55 8.46 8.67 1agcA1 ARG 219 HA -0.48 0.35 0.90 -0.75 4.34 4.36 1agcA1 ARG 219 HB2 -0.91 0.02 0.05 -0.04 1.90 1.02 1agcA1 ARG 219 HB3 -0.50 -0.04 0.00 -0.04 1.80 1.22 1agcA1 ARG 219 HG2 -0.08 -0.01 0.03 -0.04 1.67 1.57 1agcA1 ARG 219 HG3 -0.11 -0.01 0.09 -0.04 1.67 1.59 1agcA1 ARG 219 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.09 1agcA1 ARG 219 HD3 -0.13 0.01 -0.09 -0.04 3.22 2.97 1agcA1 ASP 220 H -0.10 0.75 0.23 -0.55 8.40 8.73 1agcA1 ASP 220 HA -0.02 0.06 0.34 -0.75 4.63 4.26 1agcA1 ASP 220 HB2 -0.05 0.17 -0.10 -0.04 2.71 2.68 1agcA1 ASP 220 HB3 -0.02 -0.01 0.20 -0.04 2.70 2.83 1agcA1 GLY 221 H 0.03 0.11 -0.34 -0.55 8.43 7.69 1agcA1 GLY 221 HA2 0.03 -0.00 0.18 -0.51 4.01 3.71 1agcA1 GLY 221 HA3 0.01 0.10 0.35 -0.51 4.01 3.96 1agcA1 GLU 222 H -0.01 0.40 -0.57 -0.55 8.60 7.88 1agcA1 GLU 222 HA -0.01 0.12 0.89 -0.75 4.29 4.54 1agcA1 GLU 222 HB2 -0.02 0.16 0.07 -0.04 2.09 2.26 1agcA1 GLU 222 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 1agcA1 GLU 222 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1agcA1 GLU 222 HG3 -0.00 -0.03 0.07 -0.04 2.34 2.34 1agcA1 ASP 223 H -0.01 0.15 0.12 -0.55 8.40 8.11 1agcA1 ASP 223 HA 0.03 0.17 0.52 -0.75 4.63 4.60 1agcA1 ASP 223 HB2 0.00 -0.01 0.16 -0.04 2.71 2.82 1agcA1 ASP 223 HB3 0.02 -0.06 0.08 -0.04 2.70 2.69 1agcA1 GLN 224 H 0.13 0.67 0.35 -0.55 8.47 9.07 1agcA1 GLN 224 HA 0.07 0.17 0.79 -0.75 4.36 4.63 1agcA1 GLN 224 HB2 0.22 0.06 0.05 -0.04 2.15 2.44 1agcA1 GLN 224 HB3 0.12 -0.08 0.13 -0.04 2.02 2.15 1agcA1 GLN 224 HG2 0.12 0.07 -0.12 -0.04 2.40 2.42 1agcA1 GLN 224 HG3 0.21 -0.01 -0.17 -0.04 2.39 2.38 1agcA1 GLN 224 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 1agcA1 GLN 224 HE22 0.03 0.17 -0.52 -0.04 7.69 7.33 1agcA1 THR 225 H 0.05 0.19 -0.38 -0.55 8.28 7.59 1agcA1 THR 225 HA 0.06 0.06 0.23 -0.75 4.39 3.98 1agcA1 THR 225 HB 0.02 0.01 0.00 -0.04 4.32 4.32 1agcA1 THR 225 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 1agcA1 GLN 226 H 0.03 0.06 -0.16 -0.55 8.47 7.86 1agcA1 GLN 226 HA 0.02 0.14 0.60 -0.75 4.36 4.37 1agcA1 GLN 226 HB2 0.02 -0.04 0.08 -0.04 2.15 2.16 1agcA1 GLN 226 HB3 0.02 0.03 -0.01 -0.04 2.02 2.02 1agcA1 GLN 226 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 1agcA1 GLN 226 HG3 0.01 -0.00 0.02 -0.04 2.39 2.38 1agcA1 GLN 226 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 1agcA1 GLN 226 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 1agcA1 ASP 227 H 0.05 0.21 -0.16 -0.55 8.40 7.95 1agcA1 ASP 227 HA 0.02 0.17 0.79 -0.75 4.63 4.85 1agcA1 ASP 227 HB2 0.05 0.01 0.10 -0.04 2.71 2.83 1agcA1 ASP 227 HB3 0.02 -0.03 0.17 -0.04 2.70 2.82 1agcA1 THR 228 H 0.07 0.26 -0.20 -0.55 8.28 7.86 1agcA1 THR 228 HA 0.08 0.21 0.80 -0.75 4.39 4.72 1agcA1 THR 228 HB 0.11 0.07 0.05 -0.04 4.32 4.51 1agcA1 THR 228 HG23 0.25 -0.02 -0.24 -0.04 1.22 1.17 1agcA1 GLU 229 H 0.12 0.71 0.40 -0.55 8.60 9.28 1agcA1 GLU 229 HA 0.04 0.16 0.86 -0.75 4.29 4.59 1agcA1 GLU 229 HB2 0.08 0.04 0.04 -0.04 2.09 2.21 1agcA1 GLU 229 HB3 0.24 -0.10 0.16 -0.04 1.99 2.25 1agcA1 GLU 229 HG2 0.01 -0.01 -0.37 -0.04 2.34 1.92 1agcA1 GLU 229 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 1agcA1 LEU 230 H -0.05 0.25 0.14 -0.55 8.37 8.17 1agcA1 LEU 230 HA -0.12 0.21 1.00 -0.75 4.35 4.70 1agcA1 LEU 230 HB2 -0.01 -0.00 -0.01 -0.04 1.64 1.57 1agcA1 LEU 230 HB3 -0.08 -0.02 0.11 -0.04 1.64 1.60 1agcA1 LEU 230 HG -0.08 0.11 0.03 -0.04 1.64 1.66 1agcA1 LEU 230 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 1agcA1 LEU 230 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.83 1agcA1 VAL 231 H -0.68 0.38 0.26 -0.55 8.24 7.65 1agcA1 VAL 231 HA -0.43 0.12 0.87 -0.75 4.13 3.94 1agcA1 VAL 231 HB -0.54 0.05 0.09 -0.04 2.12 1.68 1agcA1 VAL 231 HG13 -1.56 -0.01 -0.06 -0.04 0.97 -0.70 1agcA1 VAL 231 HG23 -1.11 0.04 -0.02 -0.04 0.95 -0.18 1agcA1 GLU 232 H -0.20 0.08 0.14 -0.55 8.60 8.07 1agcA1 GLU 232 HA -0.10 0.04 0.51 -0.75 4.29 3.99 1agcA1 GLU 232 HB2 -0.09 -0.02 0.13 -0.04 2.09 2.06 1agcA1 GLU 232 HB3 -0.08 -0.02 0.08 -0.04 1.99 1.93 1agcA1 GLU 232 HG2 -0.04 0.25 -0.06 -0.04 2.34 2.45 1agcA1 GLU 232 HG3 -0.05 -0.05 0.06 -0.04 2.34 2.25 1agcA1 THR 233 H -0.03 0.06 0.20 -0.55 8.28 7.96 1agcA1 THR 233 HA 0.09 0.22 0.59 -0.75 4.39 4.54 1agcA1 THR 233 HB -0.01 -0.09 0.13 -0.04 4.32 4.31 1agcA1 THR 233 HG23 0.15 0.03 -0.08 -0.04 1.22 1.28 1agcA1 ARG 234 H 0.12 0.51 0.41 -0.55 8.46 8.95 1agcA1 ARG 234 HA 0.10 0.18 0.93 -0.75 4.34 4.80 1agcA1 ARG 234 HB2 0.05 0.04 0.04 -0.04 1.90 1.98 1agcA1 ARG 234 HB3 0.02 0.07 -0.07 -0.04 1.80 1.78 1agcA1 ARG 234 HG2 0.10 0.03 0.12 -0.04 1.67 1.88 1agcA1 ARG 234 HG3 0.08 0.02 -0.21 -0.04 1.67 1.52 1agcA1 ARG 234 HD2 0.07 -0.00 -0.05 -0.04 3.22 3.19 1agcA1 ARG 234 HD3 0.03 0.04 -0.07 -0.04 3.22 3.18 1agcA1 PRO 235 HA -0.43 0.20 0.69 -0.51 4.44 4.39 1agcA1 PRO 235 HB2 -0.11 -0.06 0.02 -0.04 2.28 2.09 1agcA1 PRO 235 HB3 -0.01 0.06 0.09 -0.04 2.02 2.11 1agcA1 PRO 235 HG2 -0.00 0.03 0.12 -0.04 2.03 2.13 1agcA1 PRO 235 HG3 0.04 0.04 0.07 -0.04 2.03 2.14 1agcA1 PRO 235 HD2 0.06 0.10 0.24 -0.04 3.68 4.04 1agcA1 PRO 235 HD3 0.15 0.16 0.16 -0.04 3.65 4.08 1agcA1 ALA 236 H -0.32 0.65 0.31 -0.55 8.40 8.49 1agcA1 ALA 236 HA -0.04 0.17 0.65 -0.75 4.34 4.36 1agcA1 ALA 236 HB3 -0.09 -0.03 -0.03 -0.04 1.41 1.22 1agcA1 GLY 237 H -0.17 0.07 0.02 -0.55 8.43 7.80 1agcA1 GLY 237 HA2 -0.07 0.04 0.28 -0.51 4.01 3.75 1agcA1 GLY 237 HA3 -0.05 0.27 0.83 -0.51 4.01 4.54 1agcA1 ASP 238 H -0.11 0.03 -0.08 -0.55 8.40 7.69 1agcA1 ASP 238 HA -0.05 0.28 0.88 -0.75 4.63 4.99 1agcA1 ASP 238 HB2 -0.04 0.06 0.17 -0.04 2.71 2.86 1agcA1 ASP 238 HB3 -0.04 0.06 -0.05 -0.04 2.70 2.62 1agcA1 ARG 239 H -0.13 0.03 -0.15 -0.55 8.46 7.65 1agcA1 ARG 239 HA -0.06 0.03 0.34 -0.75 4.34 3.91 1agcA1 ARG 239 HB2 -0.03 -0.03 0.12 -0.04 1.90 1.92 1agcA1 ARG 239 HB3 -0.05 0.11 -0.15 -0.04 1.80 1.67 1agcA1 ARG 239 HG2 -0.05 0.08 0.05 -0.04 1.67 1.71 1agcA1 ARG 239 HG3 -0.02 -0.03 -0.34 -0.04 1.67 1.24 1agcA1 ARG 239 HD2 -0.29 -0.06 0.00 -0.04 3.22 2.83 1agcA1 ARG 239 HD3 -0.11 -0.02 0.03 -0.04 3.22 3.08 1agcA1 THR 240 H -0.14 -0.06 -0.47 -0.55 8.28 7.05 1agcA1 THR 240 HA 0.00 0.34 0.54 -0.75 4.39 4.52 1agcA1 THR 240 HB -0.04 0.07 -0.37 -0.04 4.32 3.94 1agcA1 THR 240 HG23 0.01 0.04 -0.15 -0.04 1.22 1.08 1agcA1 PHE 241 H -0.34 0.54 0.25 -0.55 8.34 8.23 1agcA1 PHE 241 HA -0.22 0.17 1.07 -0.75 4.62 4.88 1agcA1 PHE 241 HB2 -1.15 0.08 -0.07 -0.04 3.15 1.97 1agcA1 PHE 241 HB3 -0.41 0.02 0.02 -0.04 3.06 2.65 1agcA1 PHE 241 HD2 -0.07 0.12 -0.29 -0.04 7.28 7.00 1agcA1 PHE 241 HE2 0.07 0.01 -0.01 -0.04 7.38 7.41 1agcA1 PHE 241 HZ 0.10 0.07 0.04 -0.04 7.32 7.49 1agcA1 GLN 242 H 0.01 0.58 0.40 -0.55 8.47 8.92 1agcA1 GLN 242 HA 0.23 0.29 0.99 -0.75 4.36 5.11 1agcA1 GLN 242 HB2 0.21 -0.01 -0.01 -0.04 2.15 2.29 1agcA1 GLN 242 HB3 0.35 0.02 0.15 -0.04 2.02 2.50 1agcA1 GLN 242 HG2 0.06 -0.07 -0.20 -0.04 2.40 2.15 1agcA1 GLN 242 HG3 0.00 0.01 -0.29 -0.04 2.39 2.06 1agcA1 GLN 242 HE21 0.06 0.03 -0.03 -0.04 6.97 6.99 1agcA1 GLN 242 HE22 0.02 -0.08 -0.05 -0.04 7.69 7.54 1agcA1 LYS 243 H 0.44 0.61 0.38 -0.55 8.42 9.30 1agcA1 LYS 243 HA 0.04 0.08 0.47 -0.75 4.32 4.15 1agcA1 LYS 243 HB2 0.38 0.04 -0.26 -0.04 1.87 1.99 1agcA1 LYS 243 HB3 0.17 -0.04 -0.07 -0.04 1.79 1.82 1agcA1 LYS 243 HG2 -0.06 0.05 0.08 -0.04 1.46 1.49 1agcA1 LYS 243 HG3 -0.02 0.06 0.01 -0.04 1.46 1.47 1agcA1 LYS 243 HD2 0.05 0.00 -0.04 -0.04 1.69 1.65 1agcA1 LYS 243 HD3 -0.01 -0.08 -0.13 -0.04 1.68 1.42 1agcA1 LYS 243 HE2 -0.04 -0.06 0.01 -0.04 2.99 2.86 1agcA1 LYS 243 HE3 -0.07 0.05 0.04 -0.04 2.99 2.97 1agcA1 TRP 244 H -0.29 0.24 0.22 -0.55 7.97 7.60 1agcA1 TRP 244 HA -0.25 0.40 0.71 -0.75 4.62 4.72 1agcA1 TRP 244 HB2 -0.79 -0.02 0.02 -0.04 3.23 2.40 1agcA1 TRP 244 HB3 -1.26 0.01 -0.00 -0.04 3.23 1.94 1agcA1 TRP 244 HD1 -0.68 0.01 -0.17 -0.04 7.22 6.34 1agcA1 TRP 244 HE1 -0.10 0.01 -0.09 -0.04 10.20 9.98 1agcA1 TRP 244 HE3 -0.18 0.04 -0.54 -0.04 7.59 6.87 1agcA1 TRP 244 HZ2 -0.08 0.01 -0.08 -0.04 7.44 7.24 1agcA1 TRP 244 HZ3 -0.09 0.01 -0.14 -0.04 7.13 6.86 1agcA1 TRP 244 HH2 -0.09 0.00 -0.12 -0.04 7.19 6.95 1agcA1 ALA 245 H 0.19 0.47 0.32 -0.55 8.40 8.84 1agcA1 ALA 245 HA 0.25 0.34 0.89 -0.75 4.34 5.07 1agcA1 ALA 245 HB3 0.14 -0.01 -0.08 -0.04 1.41 1.43 1agcA1 ALA 246 H 0.36 0.64 0.38 -0.55 8.40 9.24 1agcA1 ALA 246 HA 0.24 0.37 1.26 -0.75 4.34 5.45 1agcA1 ALA 246 HB3 -0.02 -0.03 -0.02 -0.04 1.41 1.30 1agcA1 VAL 247 H -0.42 0.55 0.39 -0.55 8.24 8.20 1agcA1 VAL 247 HA -0.19 0.26 0.87 -0.75 4.13 4.31 1agcA1 VAL 247 HB -0.67 -0.03 -0.26 -0.04 2.12 1.12 1agcA1 VAL 247 HG13 -1.35 0.00 -0.08 -0.04 0.97 -0.50 1agcA1 VAL 247 HG23 -0.11 0.05 -0.10 -0.04 0.95 0.75 1agcA1 VAL 248 H -0.17 0.28 0.18 -0.55 8.24 7.98 1agcA1 VAL 248 HA -0.24 0.17 0.87 -0.75 4.13 4.19 1agcA1 VAL 248 HB -0.09 0.02 0.16 -0.04 2.12 2.17 1agcA1 VAL 248 HG13 -0.09 -0.02 -0.21 -0.04 0.97 0.61 1agcA1 VAL 248 HG23 -0.10 -0.00 -0.06 -0.04 0.95 0.75 1agcA1 VAL 249 H -0.30 0.72 0.33 -0.55 8.24 8.44 1agcA1 VAL 249 HA -0.18 0.21 0.84 -0.75 4.13 4.25 1agcA1 VAL 249 HB -0.42 0.05 -0.07 -0.04 2.12 1.64 1agcA1 VAL 249 HG13 -1.32 0.03 -0.28 -0.04 0.97 -0.64 1agcA1 VAL 249 HG23 -0.27 0.03 -0.23 -0.04 0.95 0.43 1agcA1 PRO 250 HA 0.01 0.28 0.71 -0.51 4.44 4.93 1agcA1 PRO 250 HB2 0.06 -0.00 0.05 -0.04 2.28 2.34 1agcA1 PRO 250 HB3 0.04 0.07 0.14 -0.04 2.02 2.23 1agcA1 PRO 250 HG2 0.06 0.04 0.08 -0.04 2.03 2.17 1agcA1 PRO 250 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1agcA1 PRO 250 HD2 0.14 0.06 0.17 -0.04 3.68 4.01 1agcA1 PRO 250 HD3 0.06 0.18 0.24 -0.04 3.65 4.09 1agcA1 SER 251 H 0.02 0.54 0.13 -0.55 8.46 8.59 1agcA1 SER 251 HA 0.04 -0.05 0.35 -0.75 4.49 4.07 1agcA1 SER 251 HB2 0.03 0.05 0.12 -0.04 3.95 4.12 1agcA1 SER 251 HB3 0.04 -0.03 -0.01 -0.04 3.93 3.89 1agcA1 GLY 252 H 0.10 0.09 0.15 -0.55 8.43 8.22 1agcA1 GLY 252 HA2 0.10 0.00 0.38 -0.51 4.01 3.98 1agcA1 GLY 252 HA3 0.07 0.22 0.70 -0.51 4.01 4.49 1agcA1 GLU 253 H 0.09 0.55 -0.29 -0.55 8.60 8.41 1agcA1 GLU 253 HA 0.12 0.20 0.90 -0.75 4.29 4.76 1agcA1 GLU 253 HB2 0.16 0.16 0.05 -0.04 2.09 2.42 1agcA1 GLU 253 HB3 0.18 -0.07 0.15 -0.04 1.99 2.21 1agcA1 GLU 253 HG2 0.08 0.01 -0.17 -0.04 2.34 2.22 1agcA1 GLU 253 HG3 0.08 0.12 -0.25 -0.04 2.34 2.24 1agcA1 GLU 254 H 0.16 0.06 -0.15 -0.55 8.60 8.12 1agcA1 GLU 254 HA 0.14 0.08 0.25 -0.75 4.29 4.01 1agcA1 GLU 254 HB2 0.44 0.01 0.02 -0.04 2.09 2.52 1agcA1 GLU 254 HB3 0.41 0.04 0.01 -0.04 1.99 2.41 1agcA1 GLU 254 HG2 -0.32 0.05 -0.07 -0.04 2.34 1.96 1agcA1 GLU 254 HG3 -0.06 0.04 -0.07 -0.04 2.34 2.20 1agcA1 GLN 255 H 0.19 0.10 -0.35 -0.55 8.47 7.86 1agcA1 GLN 255 HA 0.20 0.18 0.52 -0.75 4.36 4.51 1agcA1 GLN 255 HB2 0.10 0.01 0.05 -0.04 2.15 2.26 1agcA1 GLN 255 HB3 0.08 0.03 0.09 -0.04 2.02 2.18 1agcA1 GLN 255 HG2 0.10 -0.08 -0.01 -0.04 2.40 2.37 1agcA1 GLN 255 HG3 0.03 0.01 0.02 -0.04 2.39 2.41 1agcA1 GLN 255 HE21 0.02 0.56 0.04 -0.04 6.97 7.56 1agcA1 GLN 255 HE22 0.05 -0.14 -0.08 -0.04 7.69 7.48 1agcA1 ARG 256 H 0.19 0.44 -0.27 -0.55 8.46 8.28 1agcA1 ARG 256 HA 0.04 0.07 0.48 -0.75 4.34 4.18 1agcA1 ARG 256 HB2 -0.01 0.20 0.13 -0.04 1.90 2.18 1agcA1 ARG 256 HB3 -0.12 -0.13 0.17 -0.04 1.80 1.68 1agcA1 ARG 256 HG2 0.02 -0.01 0.02 -0.04 1.67 1.66 1agcA1 ARG 256 HG3 0.06 -0.06 -0.00 -0.04 1.67 1.63 1agcA1 ARG 256 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 1agcA1 ARG 256 HD3 0.06 0.02 0.07 -0.04 3.22 3.33 1agcA1 TYR 257 H 0.37 0.39 -0.40 -0.55 8.29 8.09 1agcA1 TYR 257 HA 0.23 0.37 1.20 -0.75 4.56 5.61 1agcA1 TYR 257 HB2 0.10 0.09 0.13 -0.04 3.06 3.34 1agcA1 TYR 257 HB3 0.17 -0.04 -0.04 -0.04 2.98 3.03 1agcA1 TYR 257 HD2 -0.03 0.05 -0.13 -0.04 7.15 7.00 1agcA1 TYR 257 HE2 -0.05 -0.00 -0.11 -0.04 6.85 6.64 1agcA1 THR 258 H 0.50 0.45 0.38 -0.55 8.28 9.06 1agcA1 THR 258 HA 0.26 0.30 1.04 -0.75 4.39 5.23 1agcA1 THR 258 HB -0.14 0.04 -0.06 -0.04 4.32 4.12 1agcA1 THR 258 HG23 0.11 0.00 -0.22 -0.04 1.22 1.07 1agcA1 CYS 259 H -0.26 0.83 0.39 -0.55 8.50 8.91 1agcA1 CYS 259 HA -0.64 0.27 0.99 -0.75 4.58 4.44 1agcA1 CYS 259 HB2 -1.94 -0.05 -0.07 -0.04 2.97 0.88 1agcA1 CYS 259 HB3 -0.54 -0.05 0.03 -0.04 2.97 2.37 1agcA1 HIS 260 H -0.04 0.65 0.37 -0.55 8.41 8.85 1agcA1 HIS 260 HA -0.09 0.44 1.10 -0.75 4.63 5.33 1agcA1 HIS 260 HB2 -0.06 -0.10 0.05 -0.04 3.26 3.10 1agcA1 HIS 260 HB3 -0.05 0.05 -0.04 -0.04 3.20 3.12 1agcA1 HIS 260 HD2 -0.03 0.16 -0.30 -0.04 6.97 6.75 1agcA1 HIS 260 HE1 0.01 -0.00 -0.13 -0.04 7.75 7.59 1agcA1 VAL 261 H -0.04 0.67 0.28 -0.55 8.24 8.60 1agcA1 VAL 261 HA -0.06 0.35 1.14 -0.75 4.13 4.81 1agcA1 VAL 261 HB -0.05 -0.09 0.08 -0.04 2.12 2.03 1agcA1 VAL 261 HG13 -0.08 0.01 -0.20 -0.04 0.97 0.65 1agcA1 VAL 261 HG23 -0.10 0.01 -0.32 -0.04 0.95 0.50 1agcA1 GLN 262 H -0.04 0.58 0.32 -0.55 8.47 8.78 1agcA1 GLN 262 HA -0.00 0.17 0.97 -0.75 4.36 4.75 1agcA1 GLN 262 HB2 -0.03 -0.08 0.09 -0.04 2.15 2.09 1agcA1 GLN 262 HB3 -0.02 0.05 -0.02 -0.04 2.02 1.98 1agcA1 GLN 262 HG2 0.00 0.05 -0.16 -0.04 2.40 2.25 1agcA1 GLN 262 HG3 -0.00 -0.01 -0.24 -0.04 2.39 2.09 1agcA1 GLN 262 HE21 -0.02 -0.01 -0.09 -0.04 6.97 6.81 1agcA1 GLN 262 HE22 -0.01 -0.01 -0.14 -0.04 7.69 7.48 1agcA1 HIS 263 H 0.03 0.43 0.16 -0.55 8.41 8.49 1agcA1 HIS 263 HA -0.08 0.18 0.58 -0.75 4.63 4.56 1agcA1 HIS 263 HB2 -0.17 0.06 -0.13 -0.04 3.26 2.98 1agcA1 HIS 263 HB3 -0.05 -0.02 -0.06 -0.04 3.20 3.03 1agcA1 HIS 263 HD2 -0.23 0.09 0.01 -0.04 6.97 6.80 1agcA1 HIS 263 HE1 0.17 0.40 -0.19 -0.04 7.75 8.08 1agcA1 GLU 264 H -0.66 0.24 0.09 -0.55 8.60 7.73 1agcA1 GLU 264 HA -0.09 0.16 0.45 -0.75 4.29 4.06 1agcA1 GLU 264 HB2 -0.09 0.04 0.12 -0.04 2.09 2.13 1agcA1 GLU 264 HB3 -0.18 -0.04 0.10 -0.04 1.99 1.83 1agcA1 GLU 264 HG2 -0.33 -0.01 0.08 -0.04 2.34 2.04 1agcA1 GLU 264 HG3 -0.08 0.06 -0.16 -0.04 2.34 2.12 1agcA1 GLY 265 H 0.27 0.04 -0.39 -0.55 8.43 7.81 1agcA1 GLY 265 HA2 0.12 0.13 0.42 -0.51 4.01 4.17 1agcA1 GLY 265 HA3 0.29 0.03 -0.02 -0.51 4.01 3.80 1agcA1 LEU 266 H 0.11 0.37 -0.52 -0.55 8.37 7.78 1agcA1 LEU 266 HA 0.06 0.15 0.80 -0.75 4.35 4.61 1agcA1 LEU 266 HB2 0.06 0.05 0.09 -0.04 1.64 1.80 1agcA1 LEU 266 HB3 0.04 0.18 -0.06 -0.04 1.64 1.75 1agcA1 LEU 266 HG 0.10 -0.11 -0.12 -0.04 1.64 1.47 1agcA1 LEU 266 HD13 0.02 -0.05 -0.06 -0.04 0.93 0.80 1agcA1 LEU 266 HD23 0.04 0.05 0.01 -0.04 0.89 0.94 1agcA1 PRO 267 HA 0.02 0.08 0.42 -0.51 4.44 4.45 1agcA1 PRO 267 HB2 0.02 -0.02 0.00 -0.04 2.28 2.24 1agcA1 PRO 267 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1agcA1 PRO 267 HG2 0.02 -0.06 0.15 -0.04 2.03 2.10 1agcA1 PRO 267 HG3 0.02 0.02 0.10 -0.04 2.03 2.13 1agcA1 PRO 267 HD2 0.03 0.11 0.27 -0.04 3.68 4.05 1agcA1 PRO 267 HD3 0.04 0.21 0.17 -0.04 3.65 4.02 1agcA1 LYS 268 H 0.02 0.24 -0.00 -0.55 8.42 8.12 1agcA1 LYS 268 HA 0.01 0.17 0.74 -0.75 4.32 4.49 1agcA1 LYS 268 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 1agcA1 LYS 268 HB3 0.01 0.05 0.08 -0.04 1.79 1.89 1agcA1 LYS 268 HG2 0.01 0.08 -0.04 -0.04 1.46 1.46 1agcA1 LYS 268 HG3 0.01 -0.09 -0.31 -0.04 1.46 1.03 1agcA1 LYS 268 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1agcA1 LYS 268 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 1agcA1 LYS 268 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1agcA1 LYS 268 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1agcA1 PRO 269 HA 0.01 0.13 0.66 -0.51 4.44 4.73 1agcA1 PRO 269 HB2 0.03 0.02 -0.07 -0.04 2.28 2.22 1agcA1 PRO 269 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 1agcA1 PRO 269 HG2 0.02 -0.01 0.05 -0.04 2.03 2.06 1agcA1 PRO 269 HG3 0.02 0.01 0.03 -0.04 2.03 2.04 1agcA1 PRO 269 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 1agcA1 PRO 269 HD3 0.01 0.16 0.07 -0.04 3.65 3.84 1agcA1 LEU 270 H -0.01 0.43 0.36 -0.55 8.37 8.60 1agcA1 LEU 270 HA -0.03 0.18 0.85 -0.75 4.35 4.60 1agcA1 LEU 270 HB2 -0.04 -0.08 0.05 -0.04 1.64 1.53 1agcA1 LEU 270 HB3 -0.04 0.02 -0.02 -0.04 1.64 1.56 1agcA1 LEU 270 HG -0.00 0.03 0.04 -0.04 1.64 1.66 1agcA1 LEU 270 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 1agcA1 LEU 270 HD23 0.00 0.03 -0.06 -0.04 0.89 0.81 1agcA1 THR 271 H -0.08 0.31 0.21 -0.55 8.28 8.17 1agcA1 THR 271 HA -0.44 0.32 0.89 -0.75 4.39 4.41 1agcA1 THR 271 HB -0.10 -0.03 0.12 -0.04 4.32 4.27 1agcA1 THR 271 HG23 -0.25 -0.02 -0.10 -0.04 1.22 0.82 1agcA1 LEU 272 H -0.24 0.61 0.36 -0.55 8.37 8.56 1agcA1 LEU 272 HA -0.03 0.20 0.81 -0.75 4.35 4.57 1agcA1 LEU 272 HB2 -0.08 -0.08 -0.19 -0.04 1.64 1.25 1agcA1 LEU 272 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 1agcA1 LEU 272 HG -0.01 0.07 -0.17 -0.04 1.64 1.48 1agcA1 LEU 272 HD13 -0.11 -0.02 -0.33 -0.04 0.93 0.43 1agcA1 LEU 272 HD23 0.05 -0.01 -0.27 -0.04 0.89 0.62 1agcA1 ARG 273 H 0.08 0.33 0.20 -0.55 8.46 8.51 1agcA1 ARG 273 HA 0.30 0.15 0.82 -0.75 4.34 4.86 1agcA1 ARG 273 HB2 0.20 0.07 0.10 -0.04 1.90 2.23 1agcA1 ARG 273 HB3 0.17 0.14 0.02 -0.04 1.80 2.09 1agcA1 ARG 273 HG2 0.05 -0.09 -0.13 -0.04 1.67 1.45 1agcA1 ARG 273 HG3 0.06 -0.01 -0.10 -0.04 1.67 1.58 1agcA1 ARG 273 HD2 0.03 -0.04 -0.05 -0.04 3.22 3.12 1agcA1 ARG 273 HD3 0.05 0.03 -0.03 -0.04 3.22 3.23 1agcA1 TRP 274 H 0.50 0.20 0.11 -0.55 7.97 8.24 1agcA1 TRP 274 HA 0.14 0.07 0.51 -0.75 4.62 4.57 1agcA1 TRP 274 HB2 0.15 0.01 0.01 -0.04 3.23 3.36 1agcA1 TRP 274 HB3 0.07 -0.02 0.05 -0.04 3.23 3.28 1agcA1 TRP 274 HD1 0.08 0.16 -0.12 -0.04 7.22 7.30 1agcA1 TRP 274 HE1 -0.01 0.05 -0.10 -0.04 10.20 10.10 1agcA1 TRP 274 HE3 -0.11 -0.05 -0.10 -0.04 7.59 7.29 1agcA1 TRP 274 HZ2 -0.22 0.06 -0.04 -0.04 7.44 7.19 1agcA1 TRP 274 HZ3 -0.25 -0.08 -0.05 -0.04 7.13 6.71 1agcA1 TRP 274 HH2 -0.35 0.00 -0.04 -0.04 7.19 6.76 1agcA1 GLU 275 H -0.02 0.22 0.14 -0.55 8.60 8.40 1agcA1 GLU 275 HA -0.35 0.20 0.90 -0.75 4.29 4.29 1agcA1 GLU 275 HB2 -0.06 0.00 0.25 -0.04 2.09 2.24 1agcA1 GLU 275 HB3 -0.14 -0.03 0.07 -0.04 1.99 1.85 1agcA1 GLU 275 HG2 -0.07 0.04 -0.09 -0.04 2.34 2.18 1agcA1 GLU 275 HG3 0.01 0.13 -0.12 -0.04 2.34 2.32 1agcA1 PRO 276 HA -0.64 0.09 0.19 -0.51 4.44 3.57 1agcA1 PRO 276 HB2 -0.45 0.03 0.04 -0.04 2.28 1.87 1agcA1 PRO 276 HB3 -0.60 0.02 0.04 -0.04 2.02 1.44 1agcA1 PRO 276 HG2 -0.84 0.03 -0.01 -0.04 2.03 1.17 1agcA1 PRO 276 HG3 -3.14 -0.00 -0.08 -0.04 2.03 -1.24 1agcA1 PRO 276 HD2 -0.53 0.11 0.09 -0.04 3.68 3.31 1agcA1 PRO 276 HD3 -0.95 0.36 -0.17 -0.04 3.65 2.85