============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 10 0.840 28.240 8.405 12.197 -99.200 -91.000 HIS 16 0.900 22.623 9.686 20.135 -99.200 -91.000 TRP 19 1.040 25.296 12.860 14.657 -99.200 -91.000 TRP6 19 1.020 24.254 10.752 14.914 -99.200 -91.000 TRP 30 1.040 34.828 19.024 1.923 -99.200 -91.000 TRP6 30 1.020 33.412 18.551 0.088 -99.200 -91.000 PHE 40 1.000 29.319 13.218 3.266 -99.200 -91.000 TRP 41 1.040 29.869 21.567 1.324 -99.200 -91.000 TRP6 41 1.020 31.170 22.811 2.859 -99.200 -91.000 PHE 44 1.000 26.430 17.653 11.322 -99.200 -91.000 HIS 46 0.900 13.432 20.808 13.807 -99.200 -91.000 TYR 63 0.840 21.697 14.198 -10.473 -99.200 -91.000 PHE 69 1.000 23.932 5.424 -4.820 -99.200 -91.000 HIS 73 0.900 31.397 9.364 -8.933 -99.200 -91.000 HIS 87 0.900 11.111 17.874 -11.463 -99.200 -91.000 HIS 90 0.900 8.072 12.460 -5.151 -99.200 -91.000 HIS 165 0.900 20.907 -13.072 6.247 -99.200 -91.000 PHE 167 1.000 15.953 -4.555 3.714 -99.200 -91.000 PHE 174 1.000 17.575 -17.644 7.076 -99.200 -91.000 HIS 183 0.900 17.328 -5.678 -1.146 -99.200 -91.000 TYR 189 0.840 7.075 -14.372 -3.352 -99.200 -91.000 PHE 190 1.000 8.976 -7.940 -3.515 -99.200 -91.000 HIS 237 0.900 17.569 -1.159 12.832 -99.200 -91.000 HIS 244 0.900 17.730 0.658 24.480 -99.200 -91.000 TRP 273 1.040 15.602 7.711 23.348 -99.200 -91.000 TRP6 273 1.020 15.451 5.381 23.717 -99.200 -91.000 HIS 279 0.900 23.186 9.012 5.074 -99.200 -91.000 TRP 304 1.040 25.031 13.827 8.889 -99.200 -91.000 TRP6 304 1.020 25.654 11.545 8.845 -99.200 -91.000 PHE 315 1.000 13.119 17.962 19.055 -99.200 -91.000 PHE 321 1.000 10.862 7.411 25.312 -99.200 -91.000 HIS 330 0.900 9.268 12.708 15.003 -99.200 -91.000 PHE 333 1.000 7.713 8.787 10.429 -99.200 -91.000 HIS 335 0.900 10.228 19.772 6.609 -99.200 -91.000 HIS 338 0.900 11.784 12.671 -2.774 -99.200 -91.000 HIS 339 0.900 6.494 13.235 6.269 -99.200 -91.000 TRP 372 1.040 24.518 1.099 19.541 -99.200 -91.000 TRP6 372 1.020 22.199 1.553 19.635 -99.200 -91.000 TYR 381 0.840 18.157 -0.604 19.174 -99.200 -91.000 PHE 388 1.000 9.922 -8.926 25.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mgxB1 ALA 6 HA -0.03 -0.09 0.23 -0.75 4.34 3.69 3mgxB1 ALA 6 HB3 -0.04 -0.00 -0.01 -0.04 1.41 1.31 3mgxB1 VAL 7 H -0.09 0.11 0.15 -0.55 8.24 7.85 3mgxB1 VAL 7 HA -0.11 0.17 0.86 -0.75 4.13 4.29 3mgxB1 VAL 7 HB -0.18 0.07 0.27 -0.04 2.12 2.24 3mgxB1 VAL 7 HG13 -0.13 -0.04 -0.07 -0.04 0.97 0.69 3mgxB1 VAL 7 HG23 -0.05 0.01 -0.01 -0.04 0.95 0.86 3mgxB1 ASP 8 H -0.13 0.26 0.03 -0.55 8.40 8.01 3mgxB1 ASP 8 HA -0.24 0.10 0.64 -0.75 4.63 4.37 3mgxB1 ASP 8 HB2 -0.12 0.18 -0.25 -0.04 2.71 2.48 3mgxB1 ASP 8 HB3 -0.08 0.01 0.10 -0.04 2.70 2.69 3mgxB1 LEU 9 H -0.12 0.23 0.00 -0.55 8.37 7.93 3mgxB1 LEU 9 HA 0.03 0.17 0.52 -0.75 4.35 4.31 3mgxB1 LEU 9 HB2 0.41 0.02 -0.05 -0.04 1.64 1.98 3mgxB1 LEU 9 HB3 0.10 0.07 0.05 -0.04 1.64 1.83 3mgxB1 LEU 9 HG -0.04 -0.08 -0.11 -0.04 1.64 1.38 3mgxB1 LEU 9 HD13 0.28 0.02 -0.12 -0.04 0.93 1.07 3mgxB1 LEU 9 HD23 -0.09 0.02 -0.07 -0.04 0.89 0.71 3mgxB1 GLY 10 H 0.26 -0.01 -0.45 -0.55 8.43 7.69 3mgxB1 GLY 10 HA2 0.34 0.20 0.51 -0.51 4.01 4.55 3mgxB1 GLY 10 HA3 0.24 -0.06 0.16 -0.51 4.01 3.84 3mgxB1 ASN 11 H 0.09 0.27 -0.42 -0.55 8.53 7.93 3mgxB1 ASN 11 HA 0.03 0.12 0.56 -0.75 4.76 4.72 3mgxB1 ASN 11 HB2 -0.04 0.03 0.09 -0.04 2.88 2.92 3mgxB1 ASN 11 HB3 -0.10 0.08 0.15 -0.04 2.79 2.88 3mgxB1 ASN 11 HD21 -0.09 0.01 -0.05 -0.04 7.03 6.87 3mgxB1 ASN 11 HD22 -0.11 0.08 -0.01 -0.04 7.74 7.66 3mgxB1 PRO 12 HA 0.27 0.21 0.20 -0.51 4.44 4.61 3mgxB1 PRO 12 HB2 0.05 0.00 -0.15 -0.04 2.28 2.14 3mgxB1 PRO 12 HB3 0.11 -0.00 -0.24 -0.04 2.02 1.85 3mgxB1 PRO 12 HG2 0.04 0.05 0.00 -0.04 2.03 2.08 3mgxB1 PRO 12 HG3 0.08 0.08 -0.01 -0.04 2.03 2.14 3mgxB1 PRO 12 HD2 0.02 0.03 0.16 -0.04 3.68 3.85 3mgxB1 PRO 12 HD3 0.05 0.29 0.34 -0.04 3.65 4.30 3mgxB1 ASP 13 H -0.05 0.12 -0.35 -0.55 8.40 7.57 3mgxB1 ASP 13 HA -0.07 0.09 0.44 -0.75 4.63 4.34 3mgxB1 ASP 13 HB2 -0.10 0.02 -0.02 -0.04 2.71 2.57 3mgxB1 ASP 13 HB3 -0.09 0.03 0.04 -0.04 2.70 2.63 3mgxB1 LEU 14 H -0.37 0.42 -0.43 -0.55 8.37 7.44 3mgxB1 LEU 14 HA -0.43 0.06 0.56 -0.75 4.35 3.78 3mgxB1 LEU 14 HB2 -1.44 0.22 0.03 -0.04 1.64 0.40 3mgxB1 LEU 14 HB3 -0.97 -0.04 0.08 -0.04 1.64 0.66 3mgxB1 LEU 14 HG -0.32 -0.08 -0.01 -0.04 1.64 1.19 3mgxB1 LEU 14 HD13 -0.29 0.01 0.03 -0.04 0.93 0.64 3mgxB1 LEU 14 HD23 -0.29 -0.01 -0.02 -0.04 0.89 0.54 3mgxB1 TYR 15 H -0.25 0.36 -0.38 -0.55 8.29 7.47 3mgxB1 TYR 15 HA -0.41 0.14 0.89 -0.75 4.56 4.42 3mgxB1 TYR 15 HB2 -0.07 0.16 0.11 -0.04 3.06 3.22 3mgxB1 TYR 15 HB3 -0.20 0.01 0.15 -0.04 2.98 2.89 3mgxB1 TYR 15 HD2 -0.45 -0.00 -0.08 -0.04 7.15 6.58 3mgxB1 TYR 15 HE2 -0.31 0.01 -0.13 -0.04 6.85 6.39 3mgxB1 THR 16 H -0.12 0.12 -0.13 -0.55 8.28 7.61 3mgxB1 THR 16 HA 0.06 0.20 0.52 -0.75 4.39 4.42 3mgxB1 THR 16 HB 0.05 -0.03 0.06 -0.04 4.32 4.35 3mgxB1 THR 16 HG23 0.02 0.04 -0.02 -0.04 1.22 1.22 3mgxB1 THR 17 H -0.16 0.08 -0.17 -0.55 8.28 7.48 3mgxB1 THR 17 HA 0.08 0.29 0.90 -0.75 4.39 4.91 3mgxB1 THR 17 HB -0.01 -0.05 0.16 -0.04 4.32 4.37 3mgxB1 THR 17 HG23 -0.00 0.03 -0.10 -0.04 1.22 1.11 3mgxB1 LEU 18 H -0.01 0.21 0.13 -0.55 8.37 8.15 3mgxB1 LEU 18 HA -0.34 0.21 0.52 -0.75 4.35 3.99 3mgxB1 LEU 18 HB2 0.06 -0.01 0.10 -0.04 1.64 1.75 3mgxB1 LEU 18 HB3 0.08 0.02 0.13 -0.04 1.64 1.84 3mgxB1 LEU 18 HG 0.12 -0.00 -0.01 -0.04 1.64 1.71 3mgxB1 LEU 18 HD13 0.30 0.01 0.02 -0.04 0.93 1.22 3mgxB1 LEU 18 HD23 -0.13 0.03 -0.01 -0.04 0.89 0.74 3mgxB1 GLU 19 H -0.14 0.06 -0.37 -0.55 8.60 7.61 3mgxB1 GLU 19 HA -0.10 0.07 0.52 -0.75 4.29 4.03 3mgxB1 GLU 19 HB2 -0.16 0.02 0.01 -0.04 2.09 1.91 3mgxB1 GLU 19 HB3 -0.17 0.03 0.02 -0.04 1.99 1.83 3mgxB1 GLU 19 HG2 -0.07 0.01 0.05 -0.04 2.34 2.29 3mgxB1 GLU 19 HG3 -0.06 -0.03 0.02 -0.04 2.34 2.22 3mgxB1 ARG 20 H -0.41 0.36 -0.40 -0.55 8.46 7.45 3mgxB1 ARG 20 HA -0.70 0.06 0.45 -0.75 4.34 3.40 3mgxB1 ARG 20 HB2 -1.53 -0.02 0.06 -0.04 1.90 0.37 3mgxB1 ARG 20 HB3 -0.59 0.12 0.24 -0.04 1.80 1.53 3mgxB1 ARG 20 HG2 -0.69 -0.06 0.11 -0.04 1.67 0.99 3mgxB1 ARG 20 HG3 -1.15 -0.01 -0.13 -0.04 1.67 0.34 3mgxB1 ARG 20 HD2 -0.45 -0.04 0.01 -0.04 3.22 2.71 3mgxB1 ARG 20 HD3 -0.45 0.14 0.06 -0.04 3.22 2.92 3mgxB1 HIS 21 H -0.32 0.42 -0.34 -0.55 8.41 7.63 3mgxB1 HIS 21 HA 0.22 0.10 0.40 -0.75 4.63 4.60 3mgxB1 HIS 21 HB2 -0.03 0.07 0.08 -0.04 3.26 3.35 3mgxB1 HIS 21 HB3 0.07 0.00 0.00 -0.04 3.20 3.23 3mgxB1 HIS 21 HD2 -0.13 -0.00 0.10 -0.04 6.97 6.89 3mgxB1 HIS 21 HE1 0.02 0.13 -0.07 -0.04 7.75 7.79 3mgxB1 ALA 22 H -0.07 0.28 -0.18 -0.55 8.40 7.88 3mgxB1 ALA 22 HA 0.02 0.07 0.54 -0.75 4.34 4.21 3mgxB1 ALA 22 HB3 -0.06 0.04 0.11 -0.04 1.41 1.46 3mgxB1 ARG 23 H -0.22 0.41 -0.07 -0.55 8.46 8.03 3mgxB1 ARG 23 HA -0.16 0.01 0.46 -0.75 4.34 3.89 3mgxB1 ARG 23 HB2 -0.33 0.03 0.12 -0.04 1.90 1.68 3mgxB1 ARG 23 HB3 -0.54 0.17 0.11 -0.04 1.80 1.50 3mgxB1 ARG 23 HG2 -0.29 -0.03 -0.09 -0.04 1.67 1.22 3mgxB1 ARG 23 HG3 -0.23 -0.04 0.04 -0.04 1.67 1.40 3mgxB1 ARG 23 HD2 -0.43 0.05 -0.02 -0.04 3.22 2.78 3mgxB1 ARG 23 HD3 -0.28 -0.04 -0.02 -0.04 3.22 2.83 3mgxB1 TRP 24 H -0.12 0.54 -0.19 -0.55 7.97 7.65 3mgxB1 TRP 24 HA -0.19 -0.02 0.40 -0.75 4.62 4.05 3mgxB1 TRP 24 HB2 0.01 0.10 0.11 -0.04 3.23 3.41 3mgxB1 TRP 24 HB3 0.07 -0.05 -0.01 -0.04 3.23 3.20 3mgxB1 TRP 24 HD1 -0.13 -0.08 -0.06 -0.04 7.22 6.90 3mgxB1 TRP 24 HE1 -0.60 -0.01 -0.04 -0.04 10.20 9.51 3mgxB1 TRP 24 HE3 -0.09 0.01 -0.26 -0.04 7.59 7.22 3mgxB1 TRP 24 HZ2 -0.52 0.02 -0.04 -0.04 7.44 6.86 3mgxB1 TRP 24 HZ3 -0.40 0.06 -0.12 -0.04 7.13 6.63 3mgxB1 TRP 24 HH2 -0.23 0.05 -0.04 -0.04 7.19 6.93 3mgxB1 ARG 25 H 0.13 0.46 -0.29 -0.55 8.46 8.21 3mgxB1 ARG 25 HA 0.13 0.07 0.48 -0.75 4.34 4.26 3mgxB1 ARG 25 HB2 0.11 0.15 0.17 -0.04 1.90 2.28 3mgxB1 ARG 25 HB3 0.05 0.05 0.21 -0.04 1.80 2.07 3mgxB1 ARG 25 HG2 0.05 -0.04 0.02 -0.04 1.67 1.66 3mgxB1 ARG 25 HG3 0.05 -0.06 -0.15 -0.04 1.67 1.47 3mgxB1 ARG 25 HD2 0.07 -0.05 0.08 -0.04 3.22 3.27 3mgxB1 ARG 25 HD3 0.09 -0.10 0.15 -0.04 3.22 3.31 3mgxB1 GLU 26 H -0.01 0.56 -0.07 -0.55 8.60 8.53 3mgxB1 GLU 26 HA -0.00 0.01 0.41 -0.75 4.29 3.95 3mgxB1 GLU 26 HB2 -0.04 0.04 0.14 -0.04 2.09 2.19 3mgxB1 GLU 26 HB3 -0.08 0.13 0.16 -0.04 1.99 2.15 3mgxB1 GLU 26 HG2 -0.05 -0.02 -0.17 -0.04 2.34 2.06 3mgxB1 GLU 26 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 3mgxB1 LEU 27 H -0.12 0.44 -0.24 -0.55 8.37 7.91 3mgxB1 LEU 27 HA -0.11 0.03 0.33 -0.75 4.35 3.85 3mgxB1 LEU 27 HB2 -0.76 0.10 0.05 -0.04 1.64 0.99 3mgxB1 LEU 27 HB3 -0.93 -0.08 -0.03 -0.04 1.64 0.56 3mgxB1 LEU 27 HG -0.30 0.11 0.05 -0.04 1.64 1.47 3mgxB1 LEU 27 HD13 -0.75 -0.01 -0.11 -0.04 0.93 0.02 3mgxB1 LEU 27 HD23 -0.19 -0.02 -0.07 -0.04 0.89 0.57 3mgxB1 ALA 28 H 0.05 0.62 -0.17 -0.55 8.40 8.35 3mgxB1 ALA 28 HA 0.21 -0.15 0.44 -0.75 4.34 4.09 3mgxB1 ALA 28 HB3 0.17 0.02 -0.02 -0.04 1.41 1.53 3mgxB1 ALA 29 H 0.07 0.68 -0.01 -0.55 8.40 8.59 3mgxB1 ALA 29 HA 0.07 -0.05 0.47 -0.75 4.34 4.07 3mgxB1 ALA 29 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 3mgxB1 GLU 30 H 0.05 0.32 -0.30 -0.55 8.60 8.12 3mgxB1 GLU 30 HA 0.04 0.15 0.76 -0.75 4.29 4.48 3mgxB1 GLU 30 HB2 0.04 -0.04 0.11 -0.04 2.09 2.16 3mgxB1 GLU 30 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 3mgxB1 GLU 30 HG2 0.02 0.11 0.10 -0.04 2.34 2.53 3mgxB1 GLU 30 HG3 0.05 -0.07 -0.22 -0.04 2.34 2.07 3mgxB1 ASP 31 H 0.09 0.25 -0.51 -0.55 8.40 7.69 3mgxB1 ASP 31 HA 0.14 -0.12 0.44 -0.75 4.63 4.33 3mgxB1 ASP 31 HB2 0.07 0.01 -0.07 -0.04 2.71 2.68 3mgxB1 ASP 31 HB3 0.07 0.16 0.16 -0.04 2.70 3.05 3mgxB1 ALA 32 H 0.17 0.62 0.13 -0.55 8.40 8.77 3mgxB1 ALA 32 HA 0.15 0.11 0.31 -0.75 4.34 4.15 3mgxB1 ALA 32 HB3 0.11 -0.02 0.03 -0.04 1.41 1.49 3mgxB1 MET 33 H 0.22 0.19 0.12 -0.55 8.47 8.46 3mgxB1 MET 33 HA 0.34 0.30 0.88 -0.75 4.52 5.28 3mgxB1 MET 33 HB2 0.12 0.04 0.05 -0.04 2.15 2.32 3mgxB1 MET 33 HB3 0.16 -0.00 0.24 -0.04 2.03 2.39 3mgxB1 MET 33 HG2 -0.19 0.06 0.02 -0.04 2.63 2.47 3mgxB1 MET 33 HG3 0.21 -0.07 -0.15 -0.04 2.56 2.51 3mgxB1 MET 33 HE3 -0.41 0.02 -0.07 -0.04 2.10 1.60 3mgxB1 VAL 34 H 0.51 0.51 0.19 -0.55 8.24 8.90 3mgxB1 VAL 34 HA 0.33 0.16 0.83 -0.75 4.13 4.69 3mgxB1 VAL 34 HB 0.40 -0.02 0.03 -0.04 2.12 2.48 3mgxB1 VAL 34 HG13 0.05 0.02 -0.14 -0.04 0.97 0.86 3mgxB1 VAL 34 HG23 0.23 0.01 -0.18 -0.04 0.95 0.98 3mgxB1 TRP 35 H 0.06 0.17 0.20 -0.55 7.97 7.86 3mgxB1 TRP 35 HA -0.88 0.18 0.87 -0.75 4.62 4.04 3mgxB1 TRP 35 HB2 -2.54 0.01 0.04 -0.04 3.23 0.70 3mgxB1 TRP 35 HB3 -0.66 -0.03 0.14 -0.04 3.23 2.63 3mgxB1 TRP 35 HD1 -0.30 -0.06 -0.18 -0.04 7.22 6.64 3mgxB1 TRP 35 HE1 -0.20 -0.05 -0.14 -0.04 10.20 9.77 3mgxB1 TRP 35 HE3 -2.20 -0.05 -0.23 -0.04 7.59 5.07 3mgxB1 TRP 35 HZ2 -0.13 -0.01 0.01 -0.04 7.44 7.27 3mgxB1 TRP 35 HZ3 -0.12 -0.00 -0.18 -0.04 7.13 6.79 3mgxB1 TRP 35 HH2 -0.05 0.22 0.00 -0.04 7.19 7.32 3mgxB1 SER 36 H -1.41 0.76 0.34 -0.55 8.46 7.60 3mgxB1 SER 36 HA -0.67 0.13 0.84 -0.75 4.49 4.04 3mgxB1 SER 36 HB2 -2.02 0.03 0.15 -0.04 3.95 2.07 3mgxB1 SER 36 HB3 -0.84 0.02 0.05 -0.04 3.93 3.12 3mgxB1 ASP 37 H -0.47 0.61 0.32 -0.55 8.40 8.32 3mgxB1 ASP 37 HA -0.28 0.10 0.57 -0.75 4.63 4.26 3mgxB1 ASP 37 HB2 -0.14 0.03 0.11 -0.04 2.71 2.67 3mgxB1 ASP 37 HB3 -0.04 0.08 0.09 -0.04 2.70 2.79 3mgxB1 PRO 38 HA -0.10 -0.04 0.34 -0.51 4.44 4.13 3mgxB1 PRO 38 HB2 -0.01 -0.01 -0.05 -0.04 2.28 2.17 3mgxB1 PRO 38 HB3 -0.02 0.20 -0.10 -0.04 2.02 2.06 3mgxB1 PRO 38 HG2 0.06 0.04 0.00 -0.04 2.03 2.10 3mgxB1 PRO 38 HG3 0.06 -0.01 -0.26 -0.04 2.03 1.77 3mgxB1 PRO 38 HD2 0.04 0.08 0.15 -0.04 3.68 3.91 3mgxB1 PRO 38 HD3 0.09 0.16 0.10 -0.04 3.65 3.97 3mgxB1 GLY 39 H -0.05 0.56 0.03 -0.55 8.43 8.43 3mgxB1 GLY 39 HA2 -0.04 0.05 0.31 -0.51 4.01 3.83 3mgxB1 GLY 39 HA3 -0.05 0.05 0.43 -0.51 4.01 3.94 3mgxB1 SER 40 H -0.01 0.12 0.01 -0.55 8.46 8.03 3mgxB1 SER 40 HA -0.02 0.15 0.55 -0.75 4.49 4.41 3mgxB1 SER 40 HB2 0.02 0.12 -0.04 -0.04 3.95 4.01 3mgxB1 SER 40 HB3 0.03 0.00 -0.16 -0.04 3.93 3.76 3mgxB1 SER 41 H 0.02 0.03 -0.08 -0.55 8.46 7.89 3mgxB1 SER 41 HA -0.07 0.29 0.78 -0.75 4.49 4.74 3mgxB1 SER 41 HB2 0.05 0.08 -0.04 -0.04 3.95 4.00 3mgxB1 SER 41 HB3 0.09 -0.01 -0.10 -0.04 3.93 3.87 3mgxB1 PRO 42 HA -0.14 0.13 0.36 -0.51 4.44 4.28 3mgxB1 PRO 42 HB2 -0.84 0.03 -0.07 -0.04 2.28 1.36 3mgxB1 PRO 42 HB3 -0.53 0.07 0.06 -0.04 2.02 1.58 3mgxB1 PRO 42 HG2 -0.15 -0.07 -0.04 -0.04 2.03 1.73 3mgxB1 PRO 42 HG3 -0.35 0.21 0.04 -0.04 2.03 1.89 3mgxB1 PRO 42 HD2 -0.08 -0.03 0.04 -0.04 3.68 3.57 3mgxB1 PRO 42 HD3 -0.16 0.30 0.16 -0.04 3.65 3.90 3mgxB1 SER 43 H 0.01 0.04 -0.18 -0.55 8.46 7.79 3mgxB1 SER 43 HA 0.08 0.23 0.88 -0.75 4.49 4.92 3mgxB1 SER 43 HB2 0.17 0.03 0.14 -0.04 3.95 4.25 3mgxB1 SER 43 HB3 0.17 -0.02 -0.16 -0.04 3.93 3.87 3mgxB1 GLY 44 H -0.02 -0.12 -0.24 -0.55 8.43 7.50 3mgxB1 GLY 44 HA2 -0.45 -0.00 0.09 -0.51 4.01 3.15 3mgxB1 GLY 44 HA3 -0.62 0.24 0.54 -0.51 4.01 3.66 3mgxB1 PHE 45 H -1.49 0.41 0.26 -0.55 8.34 6.97 3mgxB1 PHE 45 HA 0.02 0.21 0.63 -0.75 4.62 4.73 3mgxB1 PHE 45 HB2 0.01 0.11 -0.12 -0.04 3.15 3.11 3mgxB1 PHE 45 HB3 -0.06 0.04 -0.22 -0.04 3.06 2.78 3mgxB1 PHE 45 HD2 -0.07 0.10 -0.38 -0.04 7.28 6.89 3mgxB1 PHE 45 HE2 0.13 -0.02 -0.18 -0.04 7.38 7.26 3mgxB1 PHE 45 HZ 0.13 -0.11 -0.31 -0.04 7.32 6.98 3mgxB1 TRP 46 H 0.57 0.63 0.31 -0.55 7.97 8.93 3mgxB1 TRP 46 HA 0.24 0.21 0.91 -0.75 4.62 5.23 3mgxB1 TRP 46 HB2 0.23 0.05 0.13 -0.04 3.23 3.60 3mgxB1 TRP 46 HB3 0.21 -0.01 -0.02 -0.04 3.23 3.37 3mgxB1 TRP 46 HD1 0.36 0.08 -0.03 -0.04 7.22 7.59 3mgxB1 TRP 46 HE1 -0.06 0.02 -0.06 -0.04 10.20 10.05 3mgxB1 TRP 46 HE3 0.23 -0.04 -0.48 -0.04 7.59 7.26 3mgxB1 TRP 46 HZ2 -0.20 0.01 -0.04 -0.04 7.44 7.16 3mgxB1 TRP 46 HZ3 0.16 0.20 -0.08 -0.04 7.13 7.36 3mgxB1 TRP 46 HH2 0.02 -0.00 -0.01 -0.04 7.19 7.15 3mgxB1 SER 47 H 0.50 0.33 0.25 -0.55 8.46 9.00 3mgxB1 SER 47 HA 0.25 0.24 1.02 -0.75 4.49 5.25 3mgxB1 SER 47 HB2 0.38 -0.04 0.06 -0.04 3.95 4.31 3mgxB1 SER 47 HB3 0.10 0.06 -0.03 -0.04 3.93 4.02 3mgxB1 VAL 48 H -0.04 0.69 0.36 -0.55 8.24 8.70 3mgxB1 VAL 48 HA 0.08 0.36 0.94 -0.75 4.13 4.75 3mgxB1 VAL 48 HB 0.05 -0.16 -0.05 -0.04 2.12 1.91 3mgxB1 VAL 48 HG13 0.08 0.02 -0.15 -0.04 0.97 0.88 3mgxB1 VAL 48 HG23 -0.01 0.04 -0.17 -0.04 0.95 0.76 3mgxB1 PHE 49 H 0.22 0.01 0.17 -0.55 8.34 8.19 3mgxB1 PHE 49 HA 0.13 0.21 0.99 -0.75 4.62 5.20 3mgxB1 PHE 49 HB2 0.11 0.04 -0.29 -0.04 3.15 2.97 3mgxB1 PHE 49 HB3 0.10 0.05 -0.11 -0.04 3.06 3.05 3mgxB1 PHE 49 HD2 0.08 0.09 -0.11 -0.04 7.28 7.31 3mgxB1 PHE 49 HE2 -0.17 0.00 -0.15 -0.04 7.38 7.02 3mgxB1 PHE 49 HZ -0.02 -0.02 -0.13 -0.04 7.32 7.11 3mgxB1 SER 50 H 0.21 0.00 0.21 -0.55 8.46 8.33 3mgxB1 SER 50 HA 0.17 0.18 0.53 -0.75 4.49 4.61 3mgxB1 SER 50 HB2 0.11 0.01 0.22 -0.04 3.95 4.26 3mgxB1 SER 50 HB3 0.14 0.22 0.32 -0.04 3.93 4.56 3mgxB1 HIS 51 H 0.21 0.19 0.24 -0.55 8.41 8.50 3mgxB1 HIS 51 HA 0.05 0.11 0.45 -0.75 4.63 4.49 3mgxB1 HIS 51 HB2 0.11 0.25 0.23 -0.04 3.26 3.81 3mgxB1 HIS 51 HB3 0.01 -0.07 0.11 -0.04 3.20 3.21 3mgxB1 HIS 51 HD2 0.23 -0.01 -0.09 -0.04 6.97 7.05 3mgxB1 HIS 51 HE1 -0.07 -0.04 -0.05 -0.04 7.75 7.56 3mgxB1 ARG 52 H 0.10 0.09 -0.09 -0.55 8.46 8.02 3mgxB1 ARG 52 HA -0.04 0.14 0.43 -0.75 4.34 4.12 3mgxB1 ARG 52 HB2 0.02 0.04 0.02 -0.04 1.90 1.93 3mgxB1 ARG 52 HB3 0.06 0.06 0.05 -0.04 1.80 1.93 3mgxB1 ARG 52 HG2 0.06 -0.13 0.06 -0.04 1.67 1.62 3mgxB1 ARG 52 HG3 0.03 0.03 -0.10 -0.04 1.67 1.59 3mgxB1 ARG 52 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 3mgxB1 ARG 52 HD3 0.04 0.03 0.01 -0.04 3.22 3.25 3mgxB1 ALA 53 H 0.03 0.06 -0.28 -0.55 8.40 7.66 3mgxB1 ALA 53 HA 0.00 0.09 0.41 -0.75 4.34 4.09 3mgxB1 ALA 53 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 3mgxB1 CYS 54 H -0.03 0.47 -0.30 -0.55 8.50 8.09 3mgxB1 CYS 54 HA -0.04 0.04 0.34 -0.75 4.58 4.17 3mgxB1 CYS 54 HB2 -0.10 0.12 -0.00 -0.04 2.97 2.94 3mgxB1 CYS 54 HB3 -0.08 -0.00 -0.16 -0.04 2.97 2.69 3mgxB1 ALA 55 H -0.21 0.41 -0.25 -0.55 8.40 7.81 3mgxB1 ALA 55 HA -0.32 0.05 0.32 -0.75 4.34 3.63 3mgxB1 ALA 55 HB3 -0.49 0.02 0.03 -0.04 1.41 0.93 3mgxB1 ALA 56 H -0.07 0.39 -0.31 -0.55 8.40 7.87 3mgxB1 ALA 56 HA 0.00 0.01 0.45 -0.75 4.34 4.05 3mgxB1 ALA 56 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 3mgxB1 VAL 57 H -0.01 0.43 -0.25 -0.55 8.24 7.86 3mgxB1 VAL 57 HA 0.01 0.02 0.36 -0.75 4.13 3.76 3mgxB1 VAL 57 HB -0.01 0.10 0.04 -0.04 2.12 2.21 3mgxB1 VAL 57 HG13 0.01 -0.01 -0.27 -0.04 0.97 0.65 3mgxB1 VAL 57 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.84 3mgxB1 LEU 58 H 0.02 0.26 -0.48 -0.55 8.37 7.63 3mgxB1 LEU 58 HA 0.04 0.15 0.59 -0.75 4.35 4.37 3mgxB1 LEU 58 HB2 0.13 -0.00 -0.07 -0.04 1.64 1.66 3mgxB1 LEU 58 HB3 0.11 0.07 0.04 -0.04 1.64 1.81 3mgxB1 LEU 58 HG -0.00 0.09 -0.11 -0.04 1.64 1.57 3mgxB1 LEU 58 HD13 0.02 -0.05 -0.10 -0.04 0.93 0.76 3mgxB1 LEU 58 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.70 3mgxB1 ALA 59 H 0.07 0.22 -0.51 -0.55 8.40 7.63 3mgxB1 ALA 59 HA 0.12 0.01 0.41 -0.75 4.34 4.12 3mgxB1 ALA 59 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 3mgxB1 PRO 60 HA -0.02 0.10 0.51 -0.51 4.44 4.52 3mgxB1 PRO 60 HB2 -0.02 0.01 0.05 -0.04 2.28 2.29 3mgxB1 PRO 60 HB3 -0.03 0.02 0.12 -0.04 2.02 2.08 3mgxB1 PRO 60 HG2 -0.06 0.05 0.10 -0.04 2.03 2.08 3mgxB1 PRO 60 HG3 -0.07 -0.04 0.13 -0.04 2.03 2.01 3mgxB1 PRO 60 HD2 -0.00 0.09 0.24 -0.04 3.68 3.96 3mgxB1 PRO 60 HD3 -0.06 0.14 0.27 -0.04 3.65 3.96 3mgxB1 SER 61 H 0.01 0.05 -0.21 -0.55 8.46 7.76 3mgxB1 SER 61 HA 0.01 0.13 0.55 -0.75 4.49 4.42 3mgxB1 SER 61 HB2 0.01 0.01 0.08 -0.04 3.95 4.00 3mgxB1 SER 61 HB3 0.00 -0.04 0.03 -0.04 3.93 3.89 3mgxB1 ALA 62 H 0.01 0.23 -0.46 -0.55 8.40 7.64 3mgxB1 ALA 62 HA 0.01 0.04 0.46 -0.75 4.34 4.10 3mgxB1 ALA 62 HB3 0.02 0.07 0.01 -0.04 1.41 1.46 3mgxB1 PRO 63 HA 0.02 0.15 0.46 -0.51 4.44 4.56 3mgxB1 PRO 63 HB2 0.03 -0.16 0.23 -0.04 2.28 2.33 3mgxB1 PRO 63 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 3mgxB1 PRO 63 HG2 0.01 0.02 0.03 -0.04 2.03 2.04 3mgxB1 PRO 63 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 3mgxB1 PRO 63 HD2 0.01 0.06 0.06 -0.04 3.68 3.77 3mgxB1 PRO 63 HD3 0.01 0.14 0.24 -0.04 3.65 4.00 3mgxB1 LEU 64 H 0.02 0.70 0.11 -0.55 8.37 8.65 3mgxB1 LEU 64 HA 0.05 0.09 0.76 -0.75 4.35 4.49 3mgxB1 LEU 64 HB2 0.02 0.17 -0.11 -0.04 1.64 1.68 3mgxB1 LEU 64 HB3 0.03 -0.07 -0.11 -0.04 1.64 1.44 3mgxB1 LEU 64 HG 0.04 0.04 -0.19 -0.04 1.64 1.49 3mgxB1 LEU 64 HD13 0.02 0.01 -0.32 -0.04 0.93 0.60 3mgxB1 LEU 64 HD23 0.05 -0.01 -0.22 -0.04 0.89 0.67 3mgxB1 THR 65 H 0.04 0.61 0.31 -0.55 8.28 8.69 3mgxB1 THR 65 HA -0.05 0.23 1.02 -0.75 4.39 4.83 3mgxB1 THR 65 HB -0.03 0.07 -0.15 -0.04 4.32 4.17 3mgxB1 THR 65 HG23 -0.04 0.06 -0.09 -0.04 1.22 1.12 3mgxB1 SER 66 H -0.11 0.17 0.11 -0.55 8.46 8.08 3mgxB1 SER 66 HA -0.12 0.36 0.83 -0.75 4.49 4.80 3mgxB1 SER 66 HB2 -0.36 0.01 -0.02 -0.04 3.95 3.54 3mgxB1 SER 66 HB3 -0.35 0.10 0.18 -0.04 3.93 3.82 3mgxB1 GLU 67 H -0.23 0.04 -0.15 -0.55 8.60 7.71 3mgxB1 GLU 67 HA -0.19 0.24 0.16 -0.75 4.29 3.75 3mgxB1 GLU 67 HB2 -0.60 -0.02 0.00 -0.04 2.09 1.44 3mgxB1 GLU 67 HB3 -0.51 0.09 -0.10 -0.04 1.99 1.43 3mgxB1 GLU 67 HG2 -0.13 0.01 0.03 -0.04 2.34 2.20 3mgxB1 GLU 67 HG3 -0.17 -0.09 -0.07 -0.04 2.34 1.97 3mgxB1 TYR 68 H -0.20 0.11 -0.41 -0.55 8.29 7.24 3mgxB1 TYR 68 HA -0.04 0.17 0.69 -0.75 4.56 4.63 3mgxB1 TYR 68 HB2 0.03 0.01 -0.29 -0.04 3.06 2.77 3mgxB1 TYR 68 HB3 0.04 0.24 -0.12 -0.04 2.98 3.09 3mgxB1 TYR 68 HD2 0.02 0.04 -0.12 -0.04 7.15 7.05 3mgxB1 TYR 68 HE2 0.03 0.04 -0.08 -0.04 6.85 6.80 3mgxB1 GLY 69 H -0.07 0.43 -0.39 -0.55 8.43 7.86 3mgxB1 GLY 69 HA2 -0.17 -0.05 0.34 -0.51 4.01 3.62 3mgxB1 GLY 69 HA3 -0.05 0.14 0.72 -0.51 4.01 4.32 3mgxB1 MET 70 H -0.01 0.07 0.12 -0.55 8.47 8.09 3mgxB1 MET 70 HA -0.05 0.46 0.96 -0.75 4.52 5.13 3mgxB1 MET 70 HB2 -0.15 -0.06 0.32 -0.04 2.15 2.22 3mgxB1 MET 70 HB3 -0.18 0.10 0.13 -0.04 2.03 2.05 3mgxB1 MET 70 HG2 -0.18 0.13 0.03 -0.04 2.63 2.57 3mgxB1 MET 70 HG3 -0.12 -0.11 -0.03 -0.04 2.56 2.26 3mgxB1 MET 70 HE3 -0.15 0.00 0.07 -0.04 2.10 1.99 3mgxB1 MET 71 H 0.17 0.15 -0.01 -0.55 8.47 8.24 3mgxB1 MET 71 HA -0.02 0.17 0.75 -0.75 4.52 4.66 3mgxB1 MET 71 HB2 0.17 -0.07 -0.00 -0.04 2.15 2.20 3mgxB1 MET 71 HB3 0.05 0.11 0.00 -0.04 2.03 2.15 3mgxB1 MET 71 HG2 -0.31 0.13 0.07 -0.04 2.63 2.47 3mgxB1 MET 71 HG3 -0.11 -0.03 -0.37 -0.04 2.56 2.01 3mgxB1 MET 71 HE3 -0.08 0.02 -0.00 -0.04 2.10 2.00 3mgxB1 ILE 72 H 0.39 0.16 0.00 -0.55 8.25 8.25 3mgxB1 ILE 72 HA -0.27 0.05 0.40 -0.75 4.18 3.60 3mgxB1 ILE 72 HB -0.35 0.02 0.02 -0.04 1.89 1.54 3mgxB1 ILE 72 HG12 -1.42 0.00 -0.13 -0.04 1.49 -0.10 3mgxB1 ILE 72 HG13 -0.79 -0.03 -0.09 -0.04 1.21 0.26 3mgxB1 ILE 72 HG23 -0.25 0.00 -0.26 -0.04 0.93 0.38 3mgxB1 ILE 72 HD13 -0.98 0.01 -0.15 -0.04 0.88 -0.28 3mgxB1 GLY 73 H -0.15 0.11 0.12 -0.55 8.43 7.96 3mgxB1 GLY 73 HA2 -0.20 0.06 0.46 -0.51 4.01 3.82 3mgxB1 GLY 73 HA3 -0.41 0.18 0.77 -0.51 4.01 4.04 3mgxB1 PHE 74 H -0.07 0.40 0.05 -0.55 8.34 8.17 3mgxB1 PHE 74 HA 0.06 0.37 1.03 -0.75 4.62 5.32 3mgxB1 PHE 74 HB2 0.02 -0.11 0.04 -0.04 3.15 3.06 3mgxB1 PHE 74 HB3 0.07 0.29 0.18 -0.04 3.06 3.55 3mgxB1 PHE 74 HD2 0.03 0.09 -0.07 -0.04 7.28 7.29 3mgxB1 PHE 74 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 3mgxB1 PHE 74 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.26 3mgxB1 ASP 75 H 0.26 0.55 0.11 -0.55 8.40 8.77 3mgxB1 ASP 75 HA 0.16 0.14 0.17 -0.75 4.63 4.34 3mgxB1 ASP 75 HB2 0.12 -0.11 0.18 -0.04 2.71 2.85 3mgxB1 ASP 75 HB3 0.14 0.17 0.05 -0.04 2.70 3.02 3mgxB1 ARG 76 H -0.03 0.23 0.07 -0.55 8.46 8.18 3mgxB1 ARG 76 HA -0.97 0.07 0.37 -0.75 4.34 3.05 3mgxB1 ARG 76 HB2 -0.28 -0.01 0.09 -0.04 1.90 1.66 3mgxB1 ARG 76 HB3 -0.16 0.05 0.11 -0.04 1.80 1.75 3mgxB1 ARG 76 HG2 -0.33 0.02 -0.11 -0.04 1.67 1.21 3mgxB1 ARG 76 HG3 -1.01 -0.03 0.02 -0.04 1.67 0.60 3mgxB1 ARG 76 HD2 -0.08 -0.02 -0.00 -0.04 3.22 3.08 3mgxB1 ARG 76 HD3 -0.08 0.07 0.01 -0.04 3.22 3.18 3mgxB1 ASP 77 H -0.03 0.05 -0.11 -0.55 8.40 7.76 3mgxB1 ASP 77 HA -0.17 0.16 0.58 -0.75 4.63 4.45 3mgxB1 ASP 77 HB2 -0.06 -0.02 0.00 -0.04 2.71 2.59 3mgxB1 ASP 77 HB3 -0.30 0.03 0.06 -0.04 2.70 2.45 3mgxB1 HIS 78 H 0.09 -0.04 -0.59 -0.55 8.41 7.33 3mgxB1 HIS 78 HA 0.07 0.22 0.77 -0.75 4.63 4.93 3mgxB1 HIS 78 HB2 0.09 -0.13 0.16 -0.04 3.26 3.33 3mgxB1 HIS 78 HB3 0.09 0.08 0.14 -0.04 3.20 3.47 3mgxB1 HIS 78 HD2 0.04 0.02 0.00 -0.04 6.97 6.98 3mgxB1 HIS 78 HE1 0.03 0.02 -0.14 -0.04 7.75 7.62 3mgxB1 PRO 79 HA 0.16 0.27 0.51 -0.51 4.44 4.86 3mgxB1 PRO 79 HB2 0.10 0.07 -0.01 -0.04 2.28 2.40 3mgxB1 PRO 79 HB3 0.18 0.03 0.10 -0.04 2.02 2.29 3mgxB1 PRO 79 HG2 0.06 -0.02 -0.04 -0.04 2.03 1.98 3mgxB1 PRO 79 HG3 0.05 0.04 0.00 -0.04 2.03 2.09 3mgxB1 PRO 79 HD2 0.07 0.05 0.05 -0.04 3.68 3.81 3mgxB1 PRO 79 HD3 -0.01 0.18 -0.35 -0.04 3.65 3.44 3mgxB1 ASP 80 H -0.17 0.58 0.19 -0.55 8.40 8.46 3mgxB1 ASP 80 HA -0.79 0.05 0.63 -0.75 4.63 3.76 3mgxB1 ASP 80 HB2 -0.98 0.10 0.11 -0.04 2.71 1.90 3mgxB1 ASP 80 HB3 -0.35 -0.01 -0.06 -0.04 2.70 2.25 3mgxB1 ASN 81 H -0.11 0.17 0.19 -0.55 8.53 8.24 3mgxB1 ASN 81 HA -0.02 0.16 0.40 -0.75 4.76 4.54 3mgxB1 ASN 81 HB2 -0.01 -0.06 0.09 -0.04 2.88 2.87 3mgxB1 ASN 81 HB3 -0.00 0.00 0.05 -0.04 2.79 2.80 3mgxB1 ASN 81 HD21 0.07 0.04 0.04 -0.04 7.03 7.13 3mgxB1 ASN 81 HD22 0.05 -0.04 0.05 -0.04 7.74 7.76 3mgxB1 SER 82 H -0.13 0.02 -0.36 -0.55 8.46 7.44 3mgxB1 SER 82 HA -0.03 0.16 0.56 -0.75 4.49 4.43 3mgxB1 SER 82 HB2 -0.09 0.02 -0.03 -0.04 3.95 3.81 3mgxB1 SER 82 HB3 -0.03 -0.12 0.08 -0.04 3.93 3.82 3mgxB1 GLY 83 H -0.09 0.48 -0.43 -0.55 8.43 7.85 3mgxB1 GLY 83 HA2 -0.09 0.08 0.42 -0.51 4.01 3.91 3mgxB1 GLY 83 HA3 -0.07 0.25 0.40 -0.51 4.01 4.08 3mgxB1 GLY 84 H -0.05 0.69 0.28 -0.55 8.43 8.80 3mgxB1 GLY 84 HA2 -0.02 -0.15 0.42 -0.51 4.01 3.75 3mgxB1 GLY 84 HA3 -0.02 0.09 0.56 -0.51 4.01 4.14 3mgxB1 ARG 85 H -0.02 0.44 -0.38 -0.55 8.46 7.95 3mgxB1 ARG 85 HA 0.00 0.13 0.81 -0.75 4.34 4.53 3mgxB1 ARG 85 HB2 -0.01 0.07 0.02 -0.04 1.90 1.95 3mgxB1 ARG 85 HB3 0.00 -0.12 -0.08 -0.04 1.80 1.56 3mgxB1 ARG 85 HG2 0.00 -0.10 -0.10 -0.04 1.67 1.43 3mgxB1 ARG 85 HG3 -0.00 0.08 -0.36 -0.04 1.67 1.34 3mgxB1 ARG 85 HD2 -0.01 0.21 -0.11 -0.04 3.22 3.27 3mgxB1 ARG 85 HD3 -0.00 -0.11 -0.06 -0.04 3.22 3.01 3mgxB1 MET 86 H -0.01 0.55 0.12 -0.55 8.47 8.58 3mgxB1 MET 86 HA 0.01 0.11 0.55 -0.75 4.52 4.44 3mgxB1 MET 86 HB2 0.00 0.03 0.04 -0.04 2.15 2.18 3mgxB1 MET 86 HB3 -0.01 -0.06 -0.03 -0.04 2.03 1.89 3mgxB1 MET 86 HG2 0.02 -0.16 -0.06 -0.04 2.63 2.39 3mgxB1 MET 86 HG3 0.03 0.20 -0.10 -0.04 2.56 2.65 3mgxB1 MET 86 HE3 0.04 0.03 -0.00 -0.04 2.10 2.14 3mgxB1 MET 87 H 0.03 0.17 0.09 -0.55 8.47 8.21 3mgxB1 MET 87 HA 0.10 0.09 0.17 -0.75 4.52 4.12 3mgxB1 MET 87 HB2 0.02 0.04 0.10 -0.04 2.15 2.27 3mgxB1 MET 87 HB3 0.05 -0.06 0.09 -0.04 2.03 2.06 3mgxB1 MET 87 HG2 0.18 0.05 -0.20 -0.04 2.63 2.62 3mgxB1 MET 87 HG3 -0.04 0.02 -0.03 -0.04 2.56 2.47 3mgxB1 MET 87 HE3 -0.03 0.00 -0.17 -0.04 2.10 1.86 3mgxB1 VAL 88 H 0.04 0.04 -0.18 -0.55 8.24 7.59 3mgxB1 VAL 88 HA 0.11 0.15 0.34 -0.75 4.13 3.98 3mgxB1 VAL 88 HB 0.02 -0.03 0.07 -0.04 2.12 2.14 3mgxB1 VAL 88 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 3mgxB1 VAL 88 HG23 -0.07 0.03 0.07 -0.04 0.95 0.93 3mgxB1 VAL 89 H -0.02 0.27 -0.50 -0.55 8.24 7.44 3mgxB1 VAL 89 HA -0.17 0.29 0.78 -0.75 4.13 4.28 3mgxB1 VAL 89 HB -0.13 0.02 0.09 -0.04 2.12 2.07 3mgxB1 VAL 89 HG13 -0.14 -0.00 -0.13 -0.04 0.97 0.66 3mgxB1 VAL 89 HG23 -0.08 -0.05 -0.23 -0.04 0.95 0.55 3mgxB1 SER 90 H 0.07 0.53 -0.23 -0.55 8.46 8.28 3mgxB1 SER 90 HA -0.03 0.05 0.82 -0.75 4.49 4.57 3mgxB1 SER 90 HB2 0.04 -0.03 -0.10 -0.04 3.95 3.82 3mgxB1 SER 90 HB3 0.03 -0.01 -0.50 -0.04 3.93 3.40 3mgxB1 GLU 91 H -0.02 0.18 0.15 -0.55 8.60 8.37 3mgxB1 GLU 91 HA -0.22 0.28 0.84 -0.75 4.29 4.43 3mgxB1 GLU 91 HB2 -0.31 0.00 0.02 -0.04 2.09 1.76 3mgxB1 GLU 91 HB3 -0.72 -0.01 0.16 -0.04 1.99 1.39 3mgxB1 GLU 91 HG2 -0.14 -0.07 -0.51 -0.04 2.34 1.58 3mgxB1 GLU 91 HG3 -0.20 -0.02 -0.01 -0.04 2.34 2.07 3mgxB1 HIS 92 H -0.36 0.21 0.15 -0.55 8.41 7.87 3mgxB1 HIS 92 HA 0.01 0.13 0.36 -0.75 4.63 4.37 3mgxB1 HIS 92 HB2 0.00 0.05 0.07 -0.04 3.26 3.34 3mgxB1 HIS 92 HB3 -0.00 0.03 0.20 -0.04 3.20 3.39 3mgxB1 HIS 92 HD2 -0.02 0.02 -0.13 -0.04 6.97 6.80 3mgxB1 HIS 92 HE1 -0.01 0.08 0.01 -0.04 7.75 7.79 3mgxB1 GLU 93 H 0.14 0.18 0.22 -0.55 8.60 8.59 3mgxB1 GLU 93 HA 0.04 0.07 0.36 -0.75 4.29 4.00 3mgxB1 GLU 93 HB2 0.02 0.05 0.06 -0.04 2.09 2.17 3mgxB1 GLU 93 HB3 0.03 0.03 0.13 -0.04 1.99 2.14 3mgxB1 GLU 93 HG2 0.04 -0.11 0.14 -0.04 2.34 2.38 3mgxB1 GLU 93 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 3mgxB1 GLN 94 H 0.07 0.17 -0.01 -0.55 8.47 8.15 3mgxB1 GLN 94 HA 0.02 0.07 0.44 -0.75 4.36 4.13 3mgxB1 GLN 94 HB2 0.03 -0.01 0.13 -0.04 2.15 2.27 3mgxB1 GLN 94 HB3 0.05 0.04 0.09 -0.04 2.02 2.17 3mgxB1 GLN 94 HG2 0.02 0.36 0.01 -0.04 2.40 2.76 3mgxB1 GLN 94 HG3 0.03 -0.06 -0.27 -0.04 2.39 2.05 3mgxB1 GLN 94 HE21 0.00 -0.05 0.02 -0.04 6.97 6.90 3mgxB1 GLN 94 HE22 0.01 0.07 -0.01 -0.04 7.69 7.71 3mgxB1 HIS 95 H 0.12 0.31 -0.53 -0.55 8.41 7.76 3mgxB1 HIS 95 HA -0.02 0.05 0.31 -0.75 4.63 4.22 3mgxB1 HIS 95 HB2 -0.03 0.02 -0.62 -0.04 3.26 2.58 3mgxB1 HIS 95 HB3 -0.08 0.02 -0.29 -0.04 3.20 2.81 3mgxB1 HIS 95 HD2 0.03 0.18 0.00 -0.04 6.97 7.14 3mgxB1 HIS 95 HE1 -0.29 0.21 -0.03 -0.04 7.75 7.60 3mgxB1 ARG 96 H 0.01 0.45 -0.17 -0.55 8.46 8.20 3mgxB1 ARG 96 HA -0.22 0.06 0.43 -0.75 4.34 3.85 3mgxB1 ARG 96 HB2 -0.01 0.02 0.05 -0.04 1.90 1.92 3mgxB1 ARG 96 HB3 -0.02 0.03 0.09 -0.04 1.80 1.86 3mgxB1 ARG 96 HG2 -0.04 0.01 -0.12 -0.04 1.67 1.48 3mgxB1 ARG 96 HG3 -0.07 -0.01 0.04 -0.04 1.67 1.58 3mgxB1 ARG 96 HD2 -0.02 0.00 -0.02 -0.04 3.22 3.13 3mgxB1 ARG 96 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.15 3mgxB1 LYS 97 H -0.04 0.69 -0.10 -0.55 8.42 8.42 3mgxB1 LYS 97 HA -0.04 0.01 0.43 -0.75 4.32 3.97 3mgxB1 LYS 97 HB2 -0.02 0.05 0.13 -0.04 1.87 1.99 3mgxB1 LYS 97 HB3 -0.02 0.13 0.15 -0.04 1.79 2.00 3mgxB1 LYS 97 HG2 -0.02 -0.01 -0.14 -0.04 1.46 1.24 3mgxB1 LYS 97 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 3mgxB1 LYS 97 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.64 3mgxB1 LYS 97 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 3mgxB1 LYS 97 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.89 3mgxB1 LYS 97 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3mgxB1 LEU 98 H -0.07 0.46 -0.25 -0.55 8.37 7.96 3mgxB1 LEU 98 HA -0.05 0.04 0.43 -0.75 4.35 4.02 3mgxB1 LEU 98 HB2 -0.06 0.11 0.14 -0.04 1.64 1.79 3mgxB1 LEU 98 HB3 -0.04 -0.11 0.03 -0.04 1.64 1.49 3mgxB1 LEU 98 HG -0.02 0.13 0.06 -0.04 1.64 1.77 3mgxB1 LEU 98 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.77 3mgxB1 LEU 98 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 3mgxB1 ARG 99 H -0.21 0.58 -0.07 -0.55 8.46 8.21 3mgxB1 ARG 99 HA -0.11 -0.03 0.55 -0.75 4.34 4.00 3mgxB1 ARG 99 HB2 -0.28 0.11 0.17 -0.04 1.90 1.86 3mgxB1 ARG 99 HB3 -0.15 -0.03 -0.00 -0.04 1.80 1.58 3mgxB1 ARG 99 HG2 -0.15 -0.09 0.05 -0.04 1.67 1.44 3mgxB1 ARG 99 HG3 -0.50 0.07 0.04 -0.04 1.67 1.24 3mgxB1 ARG 99 HD2 -0.16 0.11 0.01 -0.04 3.22 3.13 3mgxB1 ARG 99 HD3 -0.30 -0.03 -0.01 -0.04 3.22 2.84 3mgxB1 LYS 100 H -0.09 0.50 -0.28 -0.55 8.42 7.98 3mgxB1 LYS 100 HA -0.06 -0.00 0.46 -0.75 4.32 3.97 3mgxB1 LYS 100 HB2 -0.05 0.15 0.19 -0.04 1.87 2.12 3mgxB1 LYS 100 HB3 -0.04 -0.04 -0.01 -0.04 1.79 1.66 3mgxB1 LYS 100 HG2 -0.05 -0.06 0.03 -0.04 1.46 1.35 3mgxB1 LYS 100 HG3 -0.06 0.11 0.04 -0.04 1.46 1.50 3mgxB1 LYS 100 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.52 3mgxB1 LYS 100 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 3mgxB1 LYS 100 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 3mgxB1 LYS 100 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3mgxB1 LEU 101 H -0.05 0.32 -0.19 -0.55 8.37 7.91 3mgxB1 LEU 101 HA -0.03 0.09 0.56 -0.75 4.35 4.21 3mgxB1 LEU 101 HB2 -0.04 0.02 0.17 -0.04 1.64 1.75 3mgxB1 LEU 101 HB3 -0.03 -0.02 -0.09 -0.04 1.64 1.46 3mgxB1 LEU 101 HG -0.03 0.02 0.01 -0.04 1.64 1.59 3mgxB1 LEU 101 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.79 3mgxB1 LEU 101 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.82 3mgxB1 VAL 102 H -0.05 0.51 -0.01 -0.55 8.24 8.15 3mgxB1 VAL 102 HA -0.04 0.08 0.44 -0.75 4.13 3.86 3mgxB1 VAL 102 HB -0.04 0.05 0.11 -0.04 2.12 2.20 3mgxB1 VAL 102 HG13 -0.03 -0.03 -0.10 -0.04 0.97 0.77 3mgxB1 VAL 102 HG23 -0.04 0.01 0.01 -0.04 0.95 0.89 3mgxB1 GLY 103 H -0.05 0.51 -0.08 -0.55 8.43 8.26 3mgxB1 GLY 103 HA2 -0.04 -0.05 0.31 -0.51 4.01 3.71 3mgxB1 GLY 103 HA3 -0.04 0.18 0.33 -0.51 4.01 3.97 3mgxB1 PRO 104 HA -0.02 -0.06 0.45 -0.51 4.44 4.30 3mgxB1 PRO 104 HB2 -0.02 0.10 -0.03 -0.04 2.28 2.29 3mgxB1 PRO 104 HB3 -0.02 -0.05 0.10 -0.04 2.02 2.01 3mgxB1 PRO 104 HG2 -0.03 0.13 0.06 -0.04 2.03 2.15 3mgxB1 PRO 104 HG3 -0.03 -0.05 0.06 -0.04 2.03 1.98 3mgxB1 PRO 104 HD2 -0.03 0.30 -0.48 -0.04 3.68 3.43 3mgxB1 PRO 104 HD3 -0.04 0.17 -0.05 -0.04 3.65 3.69 3mgxB1 LEU 105 H -0.03 0.49 -0.31 -0.55 8.37 7.98 3mgxB1 LEU 105 HA -0.02 0.07 0.62 -0.75 4.35 4.26 3mgxB1 LEU 105 HB2 -0.03 0.25 0.14 -0.04 1.64 1.96 3mgxB1 LEU 105 HB3 -0.02 -0.08 0.10 -0.04 1.64 1.59 3mgxB1 LEU 105 HG -0.02 -0.04 -0.02 -0.04 1.64 1.52 3mgxB1 LEU 105 HD13 -0.03 0.02 0.00 -0.04 0.93 0.89 3mgxB1 LEU 105 HD23 -0.02 0.05 0.07 -0.04 0.89 0.96 3mgxB1 LEU 106 H -0.03 0.48 -0.24 -0.55 8.37 8.04 3mgxB1 LEU 106 HA -0.02 0.14 0.81 -0.75 4.35 4.52 3mgxB1 LEU 106 HB2 -0.04 0.13 0.01 -0.04 1.64 1.70 3mgxB1 LEU 106 HB3 -0.04 -0.15 0.12 -0.04 1.64 1.54 3mgxB1 LEU 106 HG -0.03 0.14 -0.20 -0.04 1.64 1.51 3mgxB1 LEU 106 HD13 -0.03 -0.04 -0.21 -0.04 0.93 0.61 3mgxB1 LEU 106 HD23 -0.02 0.02 -0.18 -0.04 0.89 0.67 3mgxB1 SER 107 H -0.02 0.20 -0.24 -0.55 8.46 7.85 3mgxB1 SER 107 HA -0.03 0.12 0.40 -0.75 4.49 4.23 3mgxB1 SER 107 HB2 -0.02 -0.09 0.17 -0.04 3.95 3.97 3mgxB1 SER 107 HB3 -0.02 0.15 0.16 -0.04 3.93 4.18 3mgxB1 ARG 108 H -0.02 0.19 0.17 -0.55 8.46 8.25 3mgxB1 ARG 108 HA -0.01 0.11 0.37 -0.75 4.34 4.06 3mgxB1 ARG 108 HB2 -0.01 0.03 0.16 -0.04 1.90 2.03 3mgxB1 ARG 108 HB3 -0.01 0.02 0.03 -0.04 1.80 1.81 3mgxB1 ARG 108 HG2 0.00 0.00 0.02 -0.04 1.67 1.65 3mgxB1 ARG 108 HG3 -0.00 0.02 0.05 -0.04 1.67 1.69 3mgxB1 ARG 108 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 3mgxB1 ARG 108 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 3mgxB1 ALA 109 H -0.01 0.09 -0.13 -0.55 8.40 7.80 3mgxB1 ALA 109 HA -0.00 0.11 0.48 -0.75 4.34 4.17 3mgxB1 ALA 109 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 3mgxB1 ALA 110 H -0.01 0.08 -0.26 -0.55 8.40 7.66 3mgxB1 ALA 110 HA -0.01 0.06 0.47 -0.75 4.34 4.11 3mgxB1 ALA 110 HB3 -0.01 0.08 -0.02 -0.04 1.41 1.41 3mgxB1 ALA 111 H -0.01 0.60 -0.31 -0.55 8.40 8.13 3mgxB1 ALA 111 HA -0.00 0.03 0.40 -0.75 4.34 4.01 3mgxB1 ALA 111 HB3 -0.01 0.02 -0.06 -0.04 1.41 1.33 3mgxB1 ARG 112 H -0.00 0.41 -0.31 -0.55 8.46 8.02 3mgxB1 ARG 112 HA 0.01 0.03 0.54 -0.75 4.34 4.16 3mgxB1 ARG 112 HB2 0.00 0.16 0.17 -0.04 1.90 2.19 3mgxB1 ARG 112 HB3 0.00 -0.04 0.01 -0.04 1.80 1.74 3mgxB1 ARG 112 HG2 0.01 -0.05 0.05 -0.04 1.67 1.63 3mgxB1 ARG 112 HG3 0.00 0.23 0.07 -0.04 1.67 1.93 3mgxB1 ARG 112 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.15 3mgxB1 ARG 112 HD3 0.00 -0.01 0.00 -0.04 3.22 3.18 3mgxB1 LYS 113 H -0.00 0.35 -0.27 -0.55 8.42 7.94 3mgxB1 LYS 113 HA 0.00 0.06 0.62 -0.75 4.32 4.24 3mgxB1 LYS 113 HB2 -0.00 0.17 0.20 -0.04 1.87 2.20 3mgxB1 LYS 113 HB3 -0.00 -0.03 0.00 -0.04 1.79 1.72 3mgxB1 LYS 113 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 3mgxB1 LYS 113 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 3mgxB1 LYS 113 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 3mgxB1 LYS 113 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 3mgxB1 LYS 113 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3mgxB1 LYS 113 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.90 3mgxB1 LEU 114 H 0.00 0.48 -0.07 -0.55 8.37 8.23 3mgxB1 LEU 114 HA 0.00 0.02 0.51 -0.75 4.35 4.13 3mgxB1 LEU 114 HB2 0.00 0.06 0.12 -0.04 1.64 1.78 3mgxB1 LEU 114 HB3 0.00 -0.08 0.09 -0.04 1.64 1.61 3mgxB1 LEU 114 HG -0.00 0.12 0.03 -0.04 1.64 1.75 3mgxB1 LEU 114 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 3mgxB1 LEU 114 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 3mgxB1 ALA 115 H 0.01 0.32 -0.56 -0.55 8.40 7.62 3mgxB1 ALA 115 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 3mgxB1 ALA 115 HB3 0.01 0.08 0.08 -0.04 1.41 1.54 3mgxB1 GLU 116 H 0.00 0.38 -0.34 -0.55 8.60 8.09 3mgxB1 GLU 116 HA 0.00 0.04 0.46 -0.75 4.29 4.05 3mgxB1 GLU 116 HB2 0.00 0.24 0.14 -0.04 2.09 2.43 3mgxB1 GLU 116 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 3mgxB1 GLU 116 HG2 0.00 0.06 0.08 -0.04 2.34 2.44 3mgxB1 GLU 116 HG3 0.00 0.00 0.06 -0.04 2.34 2.37 3mgxB1 ARG 117 H 0.00 0.28 -0.26 -0.55 8.46 7.93 3mgxB1 ARG 117 HA 0.00 0.03 0.43 -0.75 4.34 4.04 3mgxB1 ARG 117 HB2 0.01 0.01 0.08 -0.04 1.90 1.95 3mgxB1 ARG 117 HB3 0.01 0.19 0.11 -0.04 1.80 2.07 3mgxB1 ARG 117 HG2 0.01 0.06 -0.12 -0.04 1.67 1.58 3mgxB1 ARG 117 HG3 0.00 -0.02 -0.26 -0.04 1.67 1.35 3mgxB1 ARG 117 HD2 0.00 -0.06 0.10 -0.04 3.22 3.22 3mgxB1 ARG 117 HD3 0.00 0.02 -0.01 -0.04 3.22 3.20 3mgxB1 VAL 118 H 0.01 0.40 -0.15 -0.55 8.24 7.95 3mgxB1 VAL 118 HA 0.00 0.01 0.42 -0.75 4.13 3.81 3mgxB1 VAL 118 HB 0.01 0.14 0.12 -0.04 2.12 2.35 3mgxB1 VAL 118 HG13 0.01 0.00 -0.06 -0.04 0.97 0.89 3mgxB1 VAL 118 HG23 0.01 0.06 0.02 -0.04 0.95 1.00 3mgxB1 ARG 119 H 0.00 0.49 -0.20 -0.55 8.46 8.20 3mgxB1 ARG 119 HA -0.00 0.02 0.35 -0.75 4.34 3.95 3mgxB1 ARG 119 HB2 0.00 0.04 0.11 -0.04 1.90 2.01 3mgxB1 ARG 119 HB3 -0.00 0.16 0.16 -0.04 1.80 2.07 3mgxB1 ARG 119 HG2 -0.00 -0.01 -0.20 -0.04 1.67 1.41 3mgxB1 ARG 119 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.62 3mgxB1 ARG 119 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 3mgxB1 ARG 119 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 3mgxB1 ILE 120 H -0.00 0.45 -0.17 -0.55 8.25 7.98 3mgxB1 ILE 120 HA -0.01 0.03 0.42 -0.75 4.18 3.87 3mgxB1 ILE 120 HB -0.00 0.09 0.13 -0.04 1.89 2.06 3mgxB1 ILE 120 HG12 -0.00 0.36 0.13 -0.04 1.49 1.94 3mgxB1 ILE 120 HG13 -0.00 -0.05 0.00 -0.04 1.21 1.12 3mgxB1 ILE 120 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 3mgxB1 ILE 120 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 3mgxB1 GLU 121 H -0.01 0.65 -0.12 -0.55 8.60 8.57 3mgxB1 GLU 121 HA -0.02 -0.02 0.40 -0.75 4.29 3.90 3mgxB1 GLU 121 HB2 -0.01 0.15 0.11 -0.04 2.09 2.31 3mgxB1 GLU 121 HB3 -0.01 0.05 0.09 -0.04 1.99 2.07 3mgxB1 GLU 121 HG2 -0.01 0.03 -0.14 -0.04 2.34 2.18 3mgxB1 GLU 121 HG3 -0.02 -0.04 -0.13 -0.04 2.34 2.11 3mgxB1 VAL 122 H -0.02 0.74 -0.07 -0.55 8.24 8.35 3mgxB1 VAL 122 HA -0.05 -0.00 0.50 -0.75 4.13 3.82 3mgxB1 VAL 122 HB -0.02 0.12 0.08 -0.04 2.12 2.26 3mgxB1 VAL 122 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.77 3mgxB1 VAL 122 HG23 -0.01 0.04 0.00 -0.04 0.95 0.94 3mgxB1 GLY 123 H -0.03 0.56 -0.20 -0.55 8.43 8.22 3mgxB1 GLY 123 HA2 -0.04 0.03 0.40 -0.51 4.01 3.89 3mgxB1 GLY 123 HA3 -0.03 0.10 0.30 -0.51 4.01 3.87 3mgxB1 ASP 124 H -0.03 0.57 -0.15 -0.55 8.40 8.24 3mgxB1 ASP 124 HA -0.03 0.00 0.44 -0.75 4.63 4.29 3mgxB1 ASP 124 HB2 -0.02 0.00 0.15 -0.04 2.71 2.79 3mgxB1 ASP 124 HB3 -0.02 0.00 0.00 -0.04 2.70 2.64 3mgxB1 VAL 125 H -0.05 0.50 -0.19 -0.55 8.24 7.95 3mgxB1 VAL 125 HA -0.06 0.04 0.49 -0.75 4.13 3.85 3mgxB1 VAL 125 HB -0.09 0.16 0.21 -0.04 2.12 2.36 3mgxB1 VAL 125 HG13 -0.14 -0.03 -0.14 -0.04 0.97 0.62 3mgxB1 VAL 125 HG23 -0.05 0.05 0.10 -0.04 0.95 1.01 3mgxB1 LEU 126 H -0.10 0.61 -0.13 -0.55 8.37 8.20 3mgxB1 LEU 126 HA -0.18 -0.08 0.37 -0.75 4.35 3.70 3mgxB1 LEU 126 HB2 -0.08 0.13 0.06 -0.04 1.64 1.71 3mgxB1 LEU 126 HB3 -0.10 -0.02 0.02 -0.04 1.64 1.50 3mgxB1 LEU 126 HG -0.17 0.12 0.01 -0.04 1.64 1.56 3mgxB1 LEU 126 HD13 -0.08 -0.02 -0.14 -0.04 0.93 0.65 3mgxB1 LEU 126 HD23 -0.35 -0.03 -0.10 -0.04 0.89 0.38 3mgxB1 GLY 127 H -0.05 0.26 -0.61 -0.55 8.43 7.48 3mgxB1 GLY 127 HA2 -0.03 0.08 0.53 -0.51 4.01 4.08 3mgxB1 GLY 127 HA3 -0.03 0.03 0.28 -0.51 4.01 3.79 3mgxB1 ARG 128 H -0.05 0.36 -0.26 -0.55 8.46 7.95 3mgxB1 ARG 128 HA -0.02 0.19 0.90 -0.75 4.34 4.66 3mgxB1 ARG 128 HB2 -0.03 0.11 0.14 -0.04 1.90 2.08 3mgxB1 ARG 128 HB3 -0.01 -0.05 -0.00 -0.04 1.80 1.69 3mgxB1 ARG 128 HG2 -0.01 -0.01 -0.00 -0.04 1.67 1.61 3mgxB1 ARG 128 HG3 -0.02 0.01 -0.17 -0.04 1.67 1.45 3mgxB1 ARG 128 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 3mgxB1 ARG 128 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.12 3mgxB1 VAL 129 H -0.08 0.41 0.17 -0.55 8.24 8.19 3mgxB1 VAL 129 HA 0.02 0.14 0.56 -0.75 4.13 4.09 3mgxB1 VAL 129 HB 0.05 -0.03 0.07 -0.04 2.12 2.18 3mgxB1 VAL 129 HG13 -0.04 0.03 -0.03 -0.04 0.97 0.89 3mgxB1 VAL 129 HG23 -0.44 0.03 -0.19 -0.04 0.95 0.31 3mgxB1 LEU 130 H -0.05 0.29 -0.26 -0.55 8.37 7.80 3mgxB1 LEU 130 HA 0.05 0.10 0.50 -0.75 4.35 4.25 3mgxB1 LEU 130 HB2 -0.03 0.24 0.05 -0.04 1.64 1.86 3mgxB1 LEU 130 HB3 0.00 0.03 0.08 -0.04 1.64 1.72 3mgxB1 LEU 130 HG -0.11 -0.11 -0.05 -0.04 1.64 1.33 3mgxB1 LEU 130 HD13 -0.04 0.03 -0.12 -0.04 0.93 0.76 3mgxB1 LEU 130 HD23 0.03 -0.02 -0.25 -0.04 0.89 0.60 3mgxB1 ASP 131 H 0.02 0.14 -0.71 -0.55 8.40 7.30 3mgxB1 ASP 131 HA 0.02 0.14 0.66 -0.75 4.63 4.70 3mgxB1 ASP 131 HB2 0.02 0.04 0.06 -0.04 2.71 2.79 3mgxB1 ASP 131 HB3 0.01 -0.05 0.08 -0.04 2.70 2.70 3mgxB1 GLY 132 H 0.07 0.31 -0.08 -0.55 8.43 8.18 3mgxB1 GLY 132 HA2 0.07 0.19 0.40 -0.51 4.01 4.16 3mgxB1 GLY 132 HA3 0.03 0.09 0.50 -0.51 4.01 4.12 3mgxB1 GLU 133 H 0.04 0.01 -0.23 -0.55 8.60 7.86 3mgxB1 GLU 133 HA 0.02 0.10 0.61 -0.75 4.29 4.26 3mgxB1 GLU 133 HB2 0.03 0.00 0.01 -0.04 2.09 2.09 3mgxB1 GLU 133 HB3 0.02 -0.00 0.06 -0.04 1.99 2.02 3mgxB1 GLU 133 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 3mgxB1 GLU 133 HG3 0.02 0.06 -0.10 -0.04 2.34 2.28 3mgxB1 VAL 134 H 0.01 0.07 0.15 -0.55 8.24 7.91 3mgxB1 VAL 134 HA 0.00 0.25 0.48 -0.75 4.13 4.10 3mgxB1 VAL 134 HB 0.00 -0.04 0.15 -0.04 2.12 2.19 3mgxB1 VAL 134 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.73 3mgxB1 VAL 134 HG23 -0.01 0.01 0.02 -0.04 0.95 0.93 3mgxB1 CYS 135 H 0.03 0.74 0.48 -0.55 8.50 9.20 3mgxB1 CYS 135 HA 0.03 0.13 0.92 -0.75 4.58 4.90 3mgxB1 CYS 135 HB2 0.10 0.09 -0.01 -0.04 2.97 3.10 3mgxB1 CYS 135 HB3 0.19 0.08 0.14 -0.04 2.97 3.33 3mgxB1 ASP 136 H 0.01 0.23 0.10 -0.55 8.40 8.20 3mgxB1 ASP 136 HA -0.02 0.16 0.64 -0.75 4.63 4.66 3mgxB1 ASP 136 HB2 -0.01 0.11 0.08 -0.04 2.71 2.85 3mgxB1 ASP 136 HB3 -0.00 0.02 0.21 -0.04 2.70 2.89 3mgxB1 ALA 137 H -0.02 0.78 0.25 -0.55 8.40 8.86 3mgxB1 ALA 137 HA 0.04 0.02 0.40 -0.75 4.34 4.06 3mgxB1 ALA 137 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 3mgxB1 ALA 138 H -0.05 -0.00 -0.25 -0.55 8.40 7.55 3mgxB1 ALA 138 HA -0.03 0.11 0.36 -0.75 4.34 4.03 3mgxB1 ALA 138 HB3 0.02 0.06 -0.26 -0.04 1.41 1.19 3mgxB1 THR 139 H -0.01 0.12 -0.34 -0.55 8.28 7.51 3mgxB1 THR 139 HA -0.00 0.29 0.95 -0.75 4.39 4.88 3mgxB1 THR 139 HB -0.01 0.02 0.01 -0.04 4.32 4.29 3mgxB1 THR 139 HG23 0.02 0.01 -0.10 -0.04 1.22 1.10 3mgxB1 ALA 140 H -0.00 0.37 0.14 -0.55 8.40 8.36 3mgxB1 ALA 140 HA -0.02 0.19 0.66 -0.75 4.34 4.41 3mgxB1 ALA 140 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 3mgxB1 ILE 141 H -0.00 0.16 -0.02 -0.55 8.25 7.83 3mgxB1 ILE 141 HA -0.02 0.21 0.95 -0.75 4.18 4.56 3mgxB1 ILE 141 HB 0.02 0.03 0.14 -0.04 1.89 2.04 3mgxB1 ILE 141 HG12 -0.05 0.07 -0.16 -0.04 1.49 1.31 3mgxB1 ILE 141 HG13 0.02 -0.15 -0.32 -0.04 1.21 0.72 3mgxB1 ILE 141 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.76 3mgxB1 ILE 141 HD13 0.10 0.00 -0.08 -0.04 0.88 0.86 3mgxB1 GLY 142 H -0.01 0.63 0.20 -0.55 8.43 8.70 3mgxB1 GLY 142 HA2 -0.01 -0.06 0.35 -0.51 4.01 3.78 3mgxB1 GLY 142 HA3 -0.03 0.15 0.36 -0.51 4.01 3.98 3mgxB1 PRO 143 HA -0.03 0.09 0.48 -0.51 4.44 4.46 3mgxB1 PRO 143 HB2 -0.02 0.01 -0.13 -0.04 2.28 2.11 3mgxB1 PRO 143 HB3 -0.01 0.08 0.02 -0.04 2.02 2.07 3mgxB1 PRO 143 HG2 -0.02 0.11 0.03 -0.04 2.03 2.12 3mgxB1 PRO 143 HG3 -0.02 0.18 0.05 -0.04 2.03 2.21 3mgxB1 PRO 143 HD2 -0.02 0.02 -0.58 -0.04 3.68 3.06 3mgxB1 PRO 143 HD3 -0.02 0.10 -0.24 -0.04 3.65 3.46 3mgxB1 ARG 144 H -0.02 0.20 -0.52 -0.55 8.46 7.57 3mgxB1 ARG 144 HA -0.02 0.02 0.26 -0.75 4.34 3.84 3mgxB1 ARG 144 HB2 -0.02 0.13 -0.01 -0.04 1.90 1.96 3mgxB1 ARG 144 HB3 -0.02 -0.04 -0.10 -0.04 1.80 1.60 3mgxB1 ARG 144 HG2 -0.03 -0.08 -0.05 -0.04 1.67 1.47 3mgxB1 ARG 144 HG3 -0.03 0.05 -0.11 -0.04 1.67 1.54 3mgxB1 ARG 144 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 3mgxB1 ARG 144 HD3 -0.03 0.23 0.08 -0.04 3.22 3.46 3mgxB1 ILE 145 H -0.01 0.40 -0.12 -0.55 8.25 7.97 3mgxB1 ILE 145 HA -0.00 -0.01 0.35 -0.75 4.18 3.76 3mgxB1 ILE 145 HB 0.00 0.14 0.08 -0.04 1.89 2.07 3mgxB1 ILE 145 HG12 -0.00 0.01 -0.01 -0.04 1.49 1.45 3mgxB1 ILE 145 HG13 -0.01 -0.07 -0.03 -0.04 1.21 1.07 3mgxB1 ILE 145 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 3mgxB1 ILE 145 HD13 -0.02 -0.01 -0.05 -0.04 0.88 0.76 3mgxB1 PRO 146 HA 0.01 0.01 0.44 -0.51 4.44 4.38 3mgxB1 PRO 146 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 3mgxB1 PRO 146 HB3 -0.01 0.21 0.17 -0.04 2.02 2.35 3mgxB1 PRO 146 HG2 -0.02 0.06 -0.04 -0.04 2.03 1.98 3mgxB1 PRO 146 HG3 0.00 -0.04 -0.07 -0.04 2.03 1.89 3mgxB1 PRO 146 HD2 -0.01 0.13 -0.35 -0.04 3.68 3.41 3mgxB1 PRO 146 HD3 -0.00 0.07 0.06 -0.04 3.65 3.74 3mgxB1 ALA 147 H 0.00 0.49 -0.29 -0.55 8.40 8.06 3mgxB1 ALA 147 HA 0.03 0.02 0.44 -0.75 4.34 4.08 3mgxB1 ALA 147 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 3mgxB1 ALA 148 H 0.01 0.60 -0.10 -0.55 8.40 8.36 3mgxB1 ALA 148 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 3mgxB1 ALA 148 HB3 0.00 0.03 0.06 -0.04 1.41 1.47 3mgxB1 VAL 149 H 0.01 0.47 -0.19 -0.55 8.24 7.98 3mgxB1 VAL 149 HA 0.01 0.00 0.42 -0.75 4.13 3.81 3mgxB1 VAL 149 HB 0.01 0.16 0.15 -0.04 2.12 2.40 3mgxB1 VAL 149 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 3mgxB1 VAL 149 HG23 0.01 0.05 0.02 -0.04 0.95 0.98 3mgxB1 VAL 150 H 0.02 0.58 -0.14 -0.55 8.24 8.15 3mgxB1 VAL 150 HA 0.02 -0.00 0.42 -0.75 4.13 3.82 3mgxB1 VAL 150 HB 0.05 0.11 0.12 -0.04 2.12 2.36 3mgxB1 VAL 150 HG13 0.10 -0.03 -0.17 -0.04 0.97 0.84 3mgxB1 VAL 150 HG23 0.02 0.04 -0.01 -0.04 0.95 0.96 3mgxB1 CYS 151 H 0.05 0.60 -0.21 -0.55 8.50 8.39 3mgxB1 CYS 151 HA 0.10 -0.03 0.41 -0.75 4.58 4.30 3mgxB1 CYS 151 HB2 0.03 0.22 0.17 -0.04 2.97 3.36 3mgxB1 CYS 151 HB3 0.05 -0.03 -0.04 -0.04 2.97 2.90 3mgxB1 GLU 152 H 0.03 0.48 -0.23 -0.55 8.60 8.34 3mgxB1 GLU 152 HA 0.02 0.03 0.41 -0.75 4.29 4.00 3mgxB1 GLU 152 HB2 0.02 0.07 0.14 -0.04 2.09 2.27 3mgxB1 GLU 152 HB3 0.01 0.11 0.11 -0.04 1.99 2.18 3mgxB1 GLU 152 HG2 0.01 0.00 -0.04 -0.04 2.34 2.27 3mgxB1 GLU 152 HG3 0.01 -0.04 0.06 -0.04 2.34 2.34 3mgxB1 ILE 153 H 0.01 0.49 -0.10 -0.55 8.25 8.10 3mgxB1 ILE 153 HA -0.01 0.07 0.53 -0.75 4.18 4.02 3mgxB1 ILE 153 HB 0.00 0.10 0.18 -0.04 1.89 2.13 3mgxB1 ILE 153 HG12 -0.01 0.10 0.05 -0.04 1.49 1.59 3mgxB1 ILE 153 HG13 0.00 0.07 0.07 -0.04 1.21 1.31 3mgxB1 ILE 153 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.76 3mgxB1 ILE 153 HD13 -0.00 -0.04 -0.10 -0.04 0.88 0.69 3mgxB1 LEU 154 H 0.02 0.60 -0.15 -0.55 8.37 8.29 3mgxB1 LEU 154 HA -0.06 -0.13 0.59 -0.75 4.35 3.99 3mgxB1 LEU 154 HB2 0.06 0.13 0.12 -0.04 1.64 1.91 3mgxB1 LEU 154 HB3 -0.03 -0.06 0.09 -0.04 1.64 1.59 3mgxB1 LEU 154 HG -0.07 -0.01 -0.01 -0.04 1.64 1.51 3mgxB1 LEU 154 HD13 0.14 0.02 -0.11 -0.04 0.93 0.94 3mgxB1 LEU 154 HD23 -0.50 -0.03 0.02 -0.04 0.89 0.34 3mgxB1 GLY 155 H 0.02 0.32 -0.55 -0.55 8.43 7.68 3mgxB1 GLY 155 HA2 0.02 0.09 0.26 -0.51 4.01 3.87 3mgxB1 GLY 155 HA3 0.01 -0.06 0.46 -0.51 4.01 3.91 3mgxB1 VAL 156 H 0.08 0.55 -0.06 -0.55 8.24 8.25 3mgxB1 VAL 156 HA 0.18 0.08 0.45 -0.75 4.13 4.08 3mgxB1 VAL 156 HB 0.09 -0.06 0.03 -0.04 2.12 2.14 3mgxB1 VAL 156 HG13 0.09 0.02 -0.25 -0.04 0.97 0.80 3mgxB1 VAL 156 HG23 0.26 0.00 -0.02 -0.04 0.95 1.14 3mgxB1 PRO 157 HA 0.04 0.12 0.46 -0.51 4.44 4.55 3mgxB1 PRO 157 HB2 0.05 -0.14 0.02 -0.04 2.28 2.17 3mgxB1 PRO 157 HB3 0.05 0.12 0.12 -0.04 2.02 2.27 3mgxB1 PRO 157 HG2 0.11 -0.11 0.04 -0.04 2.03 2.03 3mgxB1 PRO 157 HG3 0.09 0.11 0.08 -0.04 2.03 2.26 3mgxB1 PRO 157 HD2 0.22 0.03 0.20 -0.04 3.68 4.09 3mgxB1 PRO 157 HD3 0.10 0.36 0.27 -0.04 3.65 4.34 3mgxB1 ALA 158 H 0.03 0.20 0.15 -0.55 8.40 8.23 3mgxB1 ALA 158 HA 0.02 0.10 0.35 -0.75 4.34 4.06 3mgxB1 ALA 158 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3mgxB1 GLU 159 H 0.03 0.10 -0.23 -0.55 8.60 7.95 3mgxB1 GLU 159 HA 0.01 0.07 0.30 -0.75 4.29 3.93 3mgxB1 GLU 159 HB2 0.04 0.05 -0.08 -0.04 2.09 2.05 3mgxB1 GLU 159 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 3mgxB1 GLU 159 HG2 0.02 0.06 0.01 -0.04 2.34 2.40 3mgxB1 GLU 159 HG3 0.02 -0.02 0.03 -0.04 2.34 2.34 3mgxB1 ASP 160 H 0.03 0.46 -0.45 -0.55 8.40 7.89 3mgxB1 ASP 160 HA -0.03 0.15 0.80 -0.75 4.63 4.79 3mgxB1 ASP 160 HB2 0.09 0.13 -0.01 -0.04 2.71 2.87 3mgxB1 ASP 160 HB3 -0.16 -0.04 0.08 -0.04 2.70 2.54 3mgxB1 GLU 161 H 0.00 0.43 -0.19 -0.55 8.60 8.30 3mgxB1 GLU 161 HA -0.02 0.05 0.27 -0.75 4.29 3.84 3mgxB1 GLU 161 HB2 0.00 0.17 0.17 -0.04 2.09 2.39 3mgxB1 GLU 161 HB3 -0.00 -0.02 -0.06 -0.04 1.99 1.87 3mgxB1 GLU 161 HG2 0.02 -0.03 -0.10 -0.04 2.34 2.19 3mgxB1 GLU 161 HG3 0.02 0.12 -0.28 -0.04 2.34 2.17 3mgxB1 ASP 162 H -0.01 0.23 -0.10 -0.55 8.40 7.97 3mgxB1 ASP 162 HA -0.02 0.06 0.30 -0.75 4.63 4.22 3mgxB1 ASP 162 HB2 -0.01 0.02 0.04 -0.04 2.71 2.73 3mgxB1 ASP 162 HB3 -0.00 0.03 -0.04 -0.04 2.70 2.65 3mgxB1 MET 163 H -0.04 0.14 -0.32 -0.55 8.47 7.71 3mgxB1 MET 163 HA -0.00 0.05 0.42 -0.75 4.52 4.23 3mgxB1 MET 163 HB2 -0.04 -0.00 0.07 -0.04 2.15 2.14 3mgxB1 MET 163 HB3 -0.12 0.14 0.09 -0.04 2.03 2.10 3mgxB1 MET 163 HG2 -0.08 -0.01 -0.20 -0.04 2.63 2.31 3mgxB1 MET 163 HG3 -0.02 -0.01 0.00 -0.04 2.56 2.49 3mgxB1 MET 163 HE3 -0.32 0.01 -0.04 -0.04 2.10 1.71 3mgxB1 LEU 164 H -0.13 0.49 -0.10 -0.55 8.37 8.09 3mgxB1 LEU 164 HA -0.13 0.02 0.41 -0.75 4.35 3.90 3mgxB1 LEU 164 HB2 -0.11 0.14 0.13 -0.04 1.64 1.75 3mgxB1 LEU 164 HB3 -0.04 -0.02 -0.06 -0.04 1.64 1.48 3mgxB1 LEU 164 HG -0.62 0.04 0.01 -0.04 1.64 1.03 3mgxB1 LEU 164 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.95 3mgxB1 LEU 164 HD23 -0.24 -0.01 0.00 -0.04 0.89 0.60 3mgxB1 ILE 165 H -0.04 0.69 -0.11 -0.55 8.25 8.23 3mgxB1 ILE 165 HA -0.02 0.02 0.41 -0.75 4.18 3.84 3mgxB1 ILE 165 HB -0.03 0.05 0.06 -0.04 1.89 1.93 3mgxB1 ILE 165 HG12 -0.00 -0.07 -0.26 -0.04 1.49 1.12 3mgxB1 ILE 165 HG13 -0.01 0.07 -0.07 -0.04 1.21 1.16 3mgxB1 ILE 165 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 3mgxB1 ILE 165 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.67 3mgxB1 ASP 166 H -0.05 0.55 -0.11 -0.55 8.40 8.25 3mgxB1 ASP 166 HA -0.19 0.03 0.44 -0.75 4.63 4.15 3mgxB1 ASP 166 HB2 0.01 0.14 0.16 -0.04 2.71 2.99 3mgxB1 ASP 166 HB3 -0.20 -0.06 -0.03 -0.04 2.70 2.38 3mgxB1 LEU 167 H -0.04 0.47 -0.21 -0.55 8.37 8.05 3mgxB1 LEU 167 HA 0.03 0.01 0.42 -0.75 4.35 4.05 3mgxB1 LEU 167 HB2 -0.06 0.08 0.12 -0.04 1.64 1.74 3mgxB1 LEU 167 HB3 -0.04 0.03 -0.02 -0.04 1.64 1.57 3mgxB1 LEU 167 HG 0.04 0.14 0.04 -0.04 1.64 1.82 3mgxB1 LEU 167 HD13 -0.06 -0.03 -0.15 -0.04 0.93 0.65 3mgxB1 LEU 167 HD23 0.09 -0.02 0.00 -0.04 0.89 0.92 3mgxB1 THR 168 H -0.05 0.61 -0.16 -0.55 8.28 8.14 3mgxB1 THR 168 HA -0.07 -0.02 0.37 -0.75 4.39 3.91 3mgxB1 THR 168 HB 0.02 0.08 0.13 -0.04 4.32 4.51 3mgxB1 THR 168 HG23 0.18 -0.02 -0.13 -0.04 1.22 1.21 3mgxB1 ASN 169 H -0.05 0.60 -0.19 -0.55 8.53 8.34 3mgxB1 ASN 169 HA 0.01 0.01 0.34 -0.75 4.76 4.36 3mgxB1 ASN 169 HB2 -0.07 0.09 0.06 -0.04 2.88 2.91 3mgxB1 ASN 169 HB3 -0.15 0.08 0.10 -0.04 2.79 2.78 3mgxB1 ASN 169 HD21 -0.05 0.31 0.10 -0.04 7.03 7.35 3mgxB1 ASN 169 HD22 -0.09 -0.07 -0.02 -0.04 7.74 7.52 3mgxB1 HIS 170 H -0.06 0.43 -0.27 -0.55 8.41 7.97 3mgxB1 HIS 170 HA -0.09 0.00 0.36 -0.75 4.63 4.15 3mgxB1 HIS 170 HB2 -0.27 0.03 0.05 -0.04 3.26 3.03 3mgxB1 HIS 170 HB3 -0.07 0.07 0.05 -0.04 3.20 3.21 3mgxB1 HIS 170 HD2 0.08 -0.01 -0.34 -0.04 6.97 6.65 3mgxB1 HIS 170 HE1 0.07 -0.07 -0.70 -0.04 7.75 7.00 3mgxB1 ALA 171 H -0.18 0.50 -0.23 -0.55 8.40 7.96 3mgxB1 ALA 171 HA -0.33 0.04 0.39 -0.75 4.34 3.68 3mgxB1 ALA 171 HB3 -0.78 -0.01 -0.01 -0.04 1.41 0.58 3mgxB1 PHE 172 H -0.14 0.36 -0.41 -0.55 8.34 7.60 3mgxB1 PHE 172 HA -0.00 0.15 0.86 -0.75 4.62 4.87 3mgxB1 PHE 172 HB2 -0.03 0.07 -0.02 -0.04 3.15 3.12 3mgxB1 PHE 172 HB3 0.02 -0.05 0.15 -0.04 3.06 3.14 3mgxB1 PHE 172 HD2 -0.03 0.10 -0.07 -0.04 7.28 7.25 3mgxB1 PHE 172 HE2 -0.07 -0.03 -0.09 -0.04 7.38 7.15 3mgxB1 PHE 172 HZ -0.36 -0.07 -0.16 -0.04 7.32 6.69 3mgxB1 GLY 173 H -0.06 0.28 -0.31 -0.55 8.43 7.80 3mgxB1 GLY 173 HA2 0.10 0.14 0.71 -0.51 4.01 4.46 3mgxB1 GLY 173 HA3 0.02 -0.00 0.38 -0.51 4.01 3.90 3mgxB1 GLY 174 H 0.04 0.10 0.12 -0.55 8.43 8.14 3mgxB1 GLY 174 HA2 0.05 -0.01 0.44 -0.51 4.01 3.98 3mgxB1 GLY 174 HA3 0.04 -0.03 0.34 -0.51 4.01 3.85 3mgxB1 GLU 175 H 0.03 0.09 0.22 -0.55 8.60 8.40 3mgxB1 GLU 175 HA -0.02 0.17 0.41 -0.75 4.29 4.11 3mgxB1 GLU 175 HB2 0.03 -0.06 0.19 -0.04 2.09 2.21 3mgxB1 GLU 175 HB3 0.02 -0.01 0.08 -0.04 1.99 2.04 3mgxB1 GLU 175 HG2 0.04 -0.00 0.10 -0.04 2.34 2.43 3mgxB1 GLU 175 HG3 0.03 0.06 0.07 -0.04 2.34 2.46 3mgxB1 ASP 176 H 0.02 0.01 -0.07 -0.55 8.40 7.81 3mgxB1 ASP 176 HA 0.02 0.20 0.69 -0.75 4.63 4.79 3mgxB1 ASP 176 HB2 0.03 -0.03 0.05 -0.04 2.71 2.72 3mgxB1 ASP 176 HB3 0.02 0.02 0.15 -0.04 2.70 2.85 3mgxB1 GLU 177 H 0.04 0.21 -0.45 -0.55 8.60 7.85 3mgxB1 GLU 177 HA 0.08 0.12 0.68 -0.75 4.29 4.42 3mgxB1 GLU 177 HB2 0.10 0.11 0.01 -0.04 2.09 2.26 3mgxB1 GLU 177 HB3 0.15 0.03 0.04 -0.04 1.99 2.17 3mgxB1 GLU 177 HG2 0.05 0.03 -0.09 -0.04 2.34 2.30 3mgxB1 GLU 177 HG3 0.05 -0.11 -0.06 -0.04 2.34 2.18 3mgxB1 LEU 178 H 0.13 0.15 0.17 -0.55 8.37 8.27 3mgxB1 LEU 178 HA 0.25 0.45 0.94 -0.75 4.35 5.25 3mgxB1 LEU 178 HB2 0.05 -0.05 0.00 -0.04 1.64 1.59 3mgxB1 LEU 178 HB3 0.03 -0.14 -0.12 -0.04 1.64 1.37 3mgxB1 LEU 178 HG 0.07 0.03 -0.36 -0.04 1.64 1.33 3mgxB1 LEU 178 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.79 3mgxB1 LEU 178 HD23 0.08 0.05 -0.32 -0.04 0.89 0.66 3mgxB1 PHE 179 H -0.13 0.58 0.15 -0.55 8.34 8.38 3mgxB1 PHE 179 HA -0.19 0.09 0.79 -0.75 4.62 4.56 3mgxB1 PHE 179 HB2 -0.51 0.07 -0.10 -0.04 3.15 2.56 3mgxB1 PHE 179 HB3 -1.31 0.04 0.02 -0.04 3.06 1.77 3mgxB1 PHE 179 HD2 -0.18 -0.00 -0.04 -0.04 7.28 7.02 3mgxB1 PHE 179 HE2 -0.07 -0.01 -0.10 -0.04 7.38 7.17 3mgxB1 PHE 179 HZ -0.06 -0.01 -0.07 -0.04 7.32 7.15 3mgxB1 ASP 180 H -0.35 0.19 0.09 -0.55 8.40 7.78 3mgxB1 ASP 180 HA -0.29 0.04 0.31 -0.75 4.63 3.94 3mgxB1 ASP 180 HB2 -0.68 0.16 0.03 -0.04 2.71 2.18 3mgxB1 ASP 180 HB3 -0.33 0.02 0.21 -0.04 2.70 2.55 3mgxB1 GLY 181 H -0.11 0.05 -0.24 -0.55 8.43 7.58 3mgxB1 GLY 181 HA2 -0.04 0.00 0.20 -0.51 4.01 3.66 3mgxB1 GLY 181 HA3 -0.06 0.10 0.39 -0.51 4.01 3.93 3mgxB1 MET 182 H -0.08 0.19 -0.55 -0.55 8.47 7.49 3mgxB1 MET 182 HA 0.03 0.13 0.84 -0.75 4.52 4.77 3mgxB1 MET 182 HB2 0.00 0.28 0.07 -0.04 2.15 2.46 3mgxB1 MET 182 HB3 0.13 0.02 -0.07 -0.04 2.03 2.07 3mgxB1 MET 182 HG2 0.01 -0.05 -0.07 -0.04 2.63 2.48 3mgxB1 MET 182 HG3 -0.05 0.12 -0.16 -0.04 2.56 2.43 3mgxB1 MET 182 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.03 3mgxB1 THR 183 H 0.08 0.06 0.17 -0.55 8.28 8.04 3mgxB1 THR 183 HA 0.17 0.40 0.77 -0.75 4.39 4.97 3mgxB1 THR 183 HB 0.03 0.13 0.20 -0.04 4.32 4.63 3mgxB1 THR 183 HG23 0.04 0.04 0.03 -0.04 1.22 1.28 3mgxB1 PRO 184 HA -0.37 0.07 0.31 -0.51 4.44 3.94 3mgxB1 PRO 184 HB2 -0.12 -0.09 0.09 -0.04 2.28 2.12 3mgxB1 PRO 184 HB3 -0.26 0.25 0.05 -0.04 2.02 2.02 3mgxB1 PRO 184 HG2 -0.13 0.04 0.15 -0.04 2.03 2.05 3mgxB1 PRO 184 HG3 -0.49 0.14 0.05 -0.04 2.03 1.69 3mgxB1 PRO 184 HD2 -0.05 0.08 0.30 -0.04 3.68 3.97 3mgxB1 PRO 184 HD3 -0.07 0.44 0.24 -0.04 3.65 4.22 3mgxB1 ARG 185 H -0.03 0.19 -0.07 -0.55 8.46 8.00 3mgxB1 ARG 185 HA 0.01 0.11 0.47 -0.75 4.34 4.18 3mgxB1 ARG 185 HB2 0.00 0.08 0.12 -0.04 1.90 2.06 3mgxB1 ARG 185 HB3 0.01 -0.04 0.07 -0.04 1.80 1.79 3mgxB1 ARG 185 HG2 -0.01 -0.03 -0.16 -0.04 1.67 1.44 3mgxB1 ARG 185 HG3 -0.02 0.01 0.05 -0.04 1.67 1.67 3mgxB1 ARG 185 HD2 0.00 0.03 0.02 -0.04 3.22 3.24 3mgxB1 ARG 185 HD3 0.00 0.00 0.01 -0.04 3.22 3.20 3mgxB1 GLN 186 H 0.03 0.08 -0.30 -0.55 8.47 7.74 3mgxB1 GLN 186 HA 0.02 0.05 0.47 -0.75 4.36 4.15 3mgxB1 GLN 186 HB2 0.07 0.02 0.19 -0.04 2.15 2.39 3mgxB1 GLN 186 HB3 0.04 0.06 -0.02 -0.04 2.02 2.06 3mgxB1 GLN 186 HG2 0.02 0.03 0.06 -0.04 2.40 2.46 3mgxB1 GLN 186 HG3 0.02 -0.03 0.06 -0.04 2.39 2.40 3mgxB1 GLN 186 HE21 0.01 0.08 0.04 -0.04 6.97 7.06 3mgxB1 GLN 186 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 3mgxB1 ALA 187 H 0.09 0.54 -0.17 -0.55 8.40 8.31 3mgxB1 ALA 187 HA 0.06 -0.00 0.46 -0.75 4.34 4.11 3mgxB1 ALA 187 HB3 0.13 0.06 0.05 -0.04 1.41 1.61 3mgxB1 HIS 188 H 0.02 0.55 -0.17 -0.55 8.41 8.26 3mgxB1 HIS 188 HA -0.17 0.03 0.44 -0.75 4.63 4.18 3mgxB1 HIS 188 HB2 -0.21 0.18 0.16 -0.04 3.26 3.36 3mgxB1 HIS 188 HB3 -0.07 0.09 0.15 -0.04 3.20 3.32 3mgxB1 HIS 188 HD2 -0.02 -0.10 -0.02 -0.04 6.97 6.78 3mgxB1 HIS 188 HE1 0.27 -0.02 -0.02 -0.04 7.75 7.94 3mgxB1 THR 189 H 0.05 0.52 -0.12 -0.55 8.28 8.18 3mgxB1 THR 189 HA 0.01 -0.01 0.41 -0.75 4.39 4.05 3mgxB1 THR 189 HB 0.01 0.12 0.16 -0.04 4.32 4.56 3mgxB1 THR 189 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 3mgxB1 GLU 190 H 0.01 0.57 -0.20 -0.55 8.60 8.43 3mgxB1 GLU 190 HA 0.01 -0.02 0.40 -0.75 4.29 3.93 3mgxB1 GLU 190 HB2 0.01 0.14 0.14 -0.04 2.09 2.35 3mgxB1 GLU 190 HB3 -0.00 0.13 0.07 -0.04 1.99 2.15 3mgxB1 GLU 190 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 3mgxB1 GLU 190 HG3 0.01 -0.06 -0.02 -0.04 2.34 2.23 3mgxB1 ILE 191 H -0.06 0.48 -0.30 -0.55 8.25 7.82 3mgxB1 ILE 191 HA -0.18 0.02 0.52 -0.75 4.18 3.78 3mgxB1 ILE 191 HB -0.20 0.17 0.12 -0.04 1.89 1.95 3mgxB1 ILE 191 HG12 -0.16 -0.07 -0.01 -0.04 1.49 1.22 3mgxB1 ILE 191 HG13 -0.11 0.23 0.05 -0.04 1.21 1.33 3mgxB1 ILE 191 HG23 -0.78 -0.03 -0.09 -0.04 0.93 -0.00 3mgxB1 ILE 191 HD13 -0.16 -0.03 -0.24 -0.04 0.88 0.41 3mgxB1 LEU 192 H -0.06 0.47 -0.13 -0.55 8.37 8.11 3mgxB1 LEU 192 HA -0.03 -0.01 0.42 -0.75 4.35 3.98 3mgxB1 LEU 192 HB2 0.03 0.17 0.21 -0.04 1.64 2.01 3mgxB1 LEU 192 HB3 0.06 -0.05 -0.02 -0.04 1.64 1.59 3mgxB1 LEU 192 HG 0.14 -0.05 0.00 -0.04 1.64 1.69 3mgxB1 LEU 192 HD13 0.21 0.05 -0.03 -0.04 0.93 1.13 3mgxB1 LEU 192 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 3mgxB1 VAL 193 H 0.01 0.54 -0.15 -0.55 8.24 8.08 3mgxB1 VAL 193 HA 0.04 0.02 0.53 -0.75 4.13 3.96 3mgxB1 VAL 193 HB 0.04 0.15 0.13 -0.04 2.12 2.40 3mgxB1 VAL 193 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.88 3mgxB1 VAL 193 HG23 0.02 0.05 0.01 -0.04 0.95 0.99 3mgxB1 TYR 194 H 0.10 0.48 -0.18 -0.55 8.29 8.14 3mgxB1 TYR 194 HA 0.03 0.00 0.48 -0.75 4.56 4.33 3mgxB1 TYR 194 HB2 -0.03 0.03 0.14 -0.04 3.06 3.16 3mgxB1 TYR 194 HB3 -0.12 0.17 0.19 -0.04 2.98 3.18 3mgxB1 TYR 194 HD2 0.10 0.03 -0.07 -0.04 7.15 7.17 3mgxB1 TYR 194 HE2 0.10 -0.00 -0.04 -0.04 6.85 6.86 3mgxB1 PHE 195 H 0.09 0.56 -0.16 -0.55 8.34 8.28 3mgxB1 PHE 195 HA -0.04 0.02 0.45 -0.75 4.62 4.30 3mgxB1 PHE 195 HB2 0.06 0.13 0.16 -0.04 3.15 3.47 3mgxB1 PHE 195 HB3 0.03 -0.06 -0.01 -0.04 3.06 2.98 3mgxB1 PHE 195 HD2 0.13 -0.03 -0.09 -0.04 7.28 7.25 3mgxB1 PHE 195 HE2 0.14 -0.02 -0.15 -0.04 7.38 7.32 3mgxB1 PHE 195 HZ 0.09 -0.00 -0.08 -0.04 7.32 7.29 3mgxB1 ASP 196 H 0.12 0.48 -0.23 -0.55 8.40 8.22 3mgxB1 ASP 196 HA 0.04 -0.00 0.50 -0.75 4.63 4.42 3mgxB1 ASP 196 HB2 0.06 0.03 0.15 -0.04 2.71 2.90 3mgxB1 ASP 196 HB3 0.03 0.21 0.17 -0.04 2.70 3.08 3mgxB1 GLU 197 H -0.04 0.41 -0.22 -0.55 8.60 8.20 3mgxB1 GLU 197 HA -0.04 0.01 0.50 -0.75 4.29 4.00 3mgxB1 GLU 197 HB2 -0.22 0.18 0.16 -0.04 2.09 2.17 3mgxB1 GLU 197 HB3 -0.10 -0.05 0.04 -0.04 1.99 1.85 3mgxB1 GLU 197 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.27 3mgxB1 GLU 197 HG3 -0.01 0.17 0.07 -0.04 2.34 2.54 3mgxB1 LEU 198 H -0.18 0.44 -0.18 -0.55 8.37 7.90 3mgxB1 LEU 198 HA -0.13 0.04 0.57 -0.75 4.35 4.07 3mgxB1 LEU 198 HB2 -0.06 0.14 0.21 -0.04 1.64 1.89 3mgxB1 LEU 198 HB3 -0.07 -0.05 -0.01 -0.04 1.64 1.46 3mgxB1 LEU 198 HG -0.60 0.09 -0.00 -0.04 1.64 1.09 3mgxB1 LEU 198 HD13 0.19 -0.00 -0.05 -0.04 0.93 1.02 3mgxB1 LEU 198 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.77 3mgxB1 ILE 199 H -0.03 0.59 -0.09 -0.55 8.25 8.17 3mgxB1 ILE 199 HA -0.03 -0.00 0.32 -0.75 4.18 3.71 3mgxB1 ILE 199 HB -0.00 0.14 0.21 -0.04 1.89 2.19 3mgxB1 ILE 199 HG12 -0.02 -0.03 -0.02 -0.04 1.49 1.37 3mgxB1 ILE 199 HG13 -0.02 0.13 0.06 -0.04 1.21 1.35 3mgxB1 ILE 199 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 3mgxB1 ILE 199 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.73 3mgxB1 THR 200 H -0.02 0.48 -0.18 -0.55 8.28 8.01 3mgxB1 THR 200 HA -0.01 0.03 0.41 -0.75 4.39 4.07 3mgxB1 THR 200 HB -0.02 0.08 0.07 -0.04 4.32 4.41 3mgxB1 THR 200 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.15 3mgxB1 ALA 201 H -0.04 0.39 -0.27 -0.55 8.40 7.94 3mgxB1 ALA 201 HA -0.02 0.02 0.50 -0.75 4.34 4.08 3mgxB1 ALA 201 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 3mgxB1 ARG 202 H -0.03 0.57 -0.18 -0.55 8.46 8.27 3mgxB1 ARG 202 HA -0.02 0.21 0.32 -0.75 4.34 4.10 3mgxB1 ARG 202 HB2 -0.03 0.09 -0.06 -0.04 1.90 1.86 3mgxB1 ARG 202 HB3 -0.02 -0.12 -0.07 -0.04 1.80 1.54 3mgxB1 ARG 202 HG2 -0.03 0.24 -0.01 -0.04 1.67 1.82 3mgxB1 ARG 202 HG3 -0.04 -0.21 -0.12 -0.04 1.67 1.26 3mgxB1 ARG 202 HD2 -0.02 -0.20 0.06 -0.04 3.22 3.02 3mgxB1 ARG 202 HD3 -0.01 0.18 -0.04 -0.04 3.22 3.31 3mgxB1 ARG 203 H -0.02 0.32 -0.36 -0.55 8.46 7.85 3mgxB1 ARG 203 HA -0.01 0.07 0.43 -0.75 4.34 4.07 3mgxB1 ARG 203 HB2 -0.01 0.13 0.10 -0.04 1.90 2.08 3mgxB1 ARG 203 HB3 -0.01 -0.05 -0.02 -0.04 1.80 1.68 3mgxB1 ARG 203 HG2 -0.01 0.00 -0.03 -0.04 1.67 1.60 3mgxB1 ARG 203 HG3 -0.01 0.20 0.02 -0.04 1.67 1.84 3mgxB1 ARG 203 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.12 3mgxB1 ARG 203 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3mgxB1 LYS 204 H -0.01 0.20 -0.33 -0.55 8.42 7.72 3mgxB1 LYS 204 HA -0.01 0.15 0.81 -0.75 4.32 4.52 3mgxB1 LYS 204 HB2 -0.00 -0.06 0.07 -0.04 1.87 1.84 3mgxB1 LYS 204 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.73 3mgxB1 LYS 204 HG2 -0.01 0.11 0.12 -0.04 1.46 1.64 3mgxB1 LYS 204 HG3 -0.01 0.06 -0.07 -0.04 1.46 1.40 3mgxB1 LYS 204 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 3mgxB1 LYS 204 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 3mgxB1 LYS 204 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3mgxB1 LYS 204 HE3 -0.00 -0.07 -0.01 -0.04 2.99 2.87 3mgxB1 GLU 205 H -0.01 0.30 -0.15 -0.55 8.60 8.20 3mgxB1 GLU 205 HA -0.00 0.17 0.77 -0.75 4.29 4.47 3mgxB1 GLU 205 HB2 -0.00 0.07 0.16 -0.04 2.09 2.27 3mgxB1 GLU 205 HB3 -0.00 -0.06 0.10 -0.04 1.99 1.99 3mgxB1 GLU 205 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 3mgxB1 GLU 205 HG3 -0.00 -0.01 -0.33 -0.04 2.34 1.95 3mgxB1 PRO 206 HA -0.01 -0.04 0.59 -0.51 4.44 4.47 3mgxB1 PRO 206 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.19 3mgxB1 PRO 206 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 3mgxB1 PRO 206 HG2 -0.01 -0.04 0.01 -0.04 2.03 1.95 3mgxB1 PRO 206 HG3 -0.01 0.18 -0.03 -0.04 2.03 2.12 3mgxB1 PRO 206 HD2 -0.01 0.02 0.07 -0.04 3.68 3.72 3mgxB1 PRO 206 HD3 -0.01 0.17 -0.49 -0.04 3.65 3.28 3mgxB1 GLY 207 H -0.01 -0.00 0.14 -0.55 8.43 8.01 3mgxB1 GLY 207 HA2 -0.01 0.24 0.78 -0.51 4.01 4.51 3mgxB1 GLY 207 HA3 -0.01 -0.06 0.41 -0.51 4.01 3.84 3mgxB1 ASP 208 H -0.01 0.13 0.16 -0.55 8.40 8.13 3mgxB1 ASP 208 HA -0.01 0.26 0.82 -0.75 4.63 4.94 3mgxB1 ASP 208 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.72 3mgxB1 ASP 208 HB3 -0.01 0.03 0.15 -0.04 2.70 2.83 3mgxB1 ASP 209 H -0.01 -0.07 -0.09 -0.55 8.40 7.68 3mgxB1 ASP 209 HA -0.02 0.25 0.48 -0.75 4.63 4.59 3mgxB1 ASP 209 HB2 -0.02 0.03 -0.23 -0.04 2.71 2.45 3mgxB1 ASP 209 HB3 -0.01 0.02 0.02 -0.04 2.70 2.69 3mgxB1 LEU 210 H -0.04 0.65 0.31 -0.55 8.37 8.75 3mgxB1 LEU 210 HA -0.04 0.13 0.42 -0.75 4.35 4.10 3mgxB1 LEU 210 HB2 -0.05 0.09 0.05 -0.04 1.64 1.69 3mgxB1 LEU 210 HB3 -0.08 -0.06 0.06 -0.04 1.64 1.52 3mgxB1 LEU 210 HG -0.09 -0.03 -0.27 -0.04 1.64 1.21 3mgxB1 LEU 210 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 3mgxB1 LEU 210 HD23 -0.09 0.00 -0.04 -0.04 0.89 0.72 3mgxB1 VAL 211 H -0.08 0.20 -0.02 -0.55 8.24 7.79 3mgxB1 VAL 211 HA -0.09 0.06 0.37 -0.75 4.13 3.72 3mgxB1 VAL 211 HB -0.06 0.03 0.02 -0.04 2.12 2.06 3mgxB1 VAL 211 HG13 -0.06 -0.00 -0.23 -0.04 0.97 0.63 3mgxB1 VAL 211 HG23 -0.17 0.01 0.06 -0.04 0.95 0.81 3mgxB1 SER 212 H -0.04 0.05 -0.33 -0.55 8.46 7.59 3mgxB1 SER 212 HA -0.03 0.09 0.32 -0.75 4.49 4.12 3mgxB1 SER 212 HB2 -0.02 0.11 -0.16 -0.04 3.95 3.83 3mgxB1 SER 212 HB3 -0.02 0.21 -0.04 -0.04 3.93 4.04 3mgxB1 THR 213 H -0.03 0.45 -0.30 -0.55 8.28 7.85 3mgxB1 THR 213 HA -0.02 0.03 0.34 -0.75 4.39 3.98 3mgxB1 THR 213 HB -0.03 0.05 0.09 -0.04 4.32 4.38 3mgxB1 THR 213 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.14 3mgxB1 LEU 214 H -0.04 0.48 -0.20 -0.55 8.37 8.06 3mgxB1 LEU 214 HA -0.03 0.02 0.45 -0.75 4.35 4.04 3mgxB1 LEU 214 HB2 -0.05 0.08 0.13 -0.04 1.64 1.76 3mgxB1 LEU 214 HB3 -0.03 -0.09 0.01 -0.04 1.64 1.48 3mgxB1 LEU 214 HG -0.05 0.14 -0.01 -0.04 1.64 1.69 3mgxB1 LEU 214 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 3mgxB1 LEU 214 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 3mgxB1 VAL 215 H -0.03 0.53 -0.08 -0.55 8.24 8.11 3mgxB1 VAL 215 HA -0.02 0.06 0.42 -0.75 4.13 3.84 3mgxB1 VAL 215 HB -0.02 -0.02 -0.02 -0.04 2.12 2.02 3mgxB1 VAL 215 HG13 -0.03 0.01 -0.01 -0.04 0.97 0.91 3mgxB1 VAL 215 HG23 -0.02 0.03 -0.12 -0.04 0.95 0.79 3mgxB1 THR 216 H -0.02 0.50 -0.16 -0.55 8.28 8.05 3mgxB1 THR 216 HA -0.01 0.06 0.40 -0.75 4.39 4.09 3mgxB1 THR 216 HB -0.01 -0.10 0.09 -0.04 4.32 4.26 3mgxB1 THR 216 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.18 3mgxB1 ASP 217 H -0.02 0.24 -0.63 -0.55 8.40 7.45 3mgxB1 ASP 217 HA -0.01 0.01 0.73 -0.75 4.63 4.60 3mgxB1 ASP 217 HB2 -0.02 0.19 0.11 -0.04 2.71 2.95 3mgxB1 ASP 217 HB3 -0.02 0.06 0.14 -0.04 2.70 2.84 3mgxB1 ASP 218 H -0.01 0.11 0.16 -0.55 8.40 8.11 3mgxB1 ASP 218 HA -0.01 0.21 0.15 -0.75 4.63 4.23 3mgxB1 ASP 218 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.71 3mgxB1 ASP 218 HB3 -0.01 0.07 0.08 -0.04 2.70 2.81 3mgxB1 ASP 219 H -0.01 0.01 -0.22 -0.55 8.40 7.63 3mgxB1 ASP 219 HA -0.00 0.17 0.63 -0.75 4.63 4.67 3mgxB1 ASP 219 HB2 -0.00 -0.02 0.06 -0.04 2.71 2.71 3mgxB1 ASP 219 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.66 3mgxB1 LEU 220 H -0.01 0.24 -0.19 -0.55 8.37 7.87 3mgxB1 LEU 220 HA -0.00 -0.01 0.62 -0.75 4.35 4.20 3mgxB1 LEU 220 HB2 -0.01 0.29 0.10 -0.04 1.64 1.98 3mgxB1 LEU 220 HB3 -0.01 -0.04 -0.07 -0.04 1.64 1.48 3mgxB1 LEU 220 HG -0.01 -0.08 -0.03 -0.04 1.64 1.48 3mgxB1 LEU 220 HD13 -0.02 0.05 -0.01 -0.04 0.93 0.91 3mgxB1 LEU 220 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 3mgxB1 THR 221 H 0.00 0.05 0.19 -0.55 8.28 7.97 3mgxB1 THR 221 HA 0.00 0.24 0.59 -0.75 4.39 4.47 3mgxB1 THR 221 HB 0.00 -0.21 0.09 -0.04 4.32 4.16 3mgxB1 THR 221 HG23 0.00 -0.01 0.12 -0.04 1.22 1.29 3mgxB1 ILE 222 H 0.00 0.21 0.16 -0.55 8.25 8.07 3mgxB1 ILE 222 HA 0.00 0.16 0.42 -0.75 4.18 4.02 3mgxB1 ILE 222 HB 0.00 0.11 0.13 -0.04 1.89 2.09 3mgxB1 ILE 222 HG12 0.01 0.03 -0.02 -0.04 1.49 1.47 3mgxB1 ILE 222 HG13 0.02 -0.04 -0.28 -0.04 1.21 0.86 3mgxB1 ILE 222 HG23 0.01 -0.00 0.09 -0.04 0.93 0.98 3mgxB1 ILE 222 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 3mgxB1 ASP 223 H 0.01 0.11 -0.14 -0.55 8.40 7.83 3mgxB1 ASP 223 HA 0.02 0.09 0.44 -0.75 4.63 4.43 3mgxB1 ASP 223 HB2 0.01 -0.01 0.04 -0.04 2.71 2.72 3mgxB1 ASP 223 HB3 0.01 0.05 -0.02 -0.04 2.70 2.71 3mgxB1 ASP 224 H 0.01 0.09 -0.30 -0.55 8.40 7.65 3mgxB1 ASP 224 HA 0.01 0.04 0.39 -0.75 4.63 4.31 3mgxB1 ASP 224 HB2 0.00 -0.00 0.15 -0.04 2.71 2.82 3mgxB1 ASP 224 HB3 0.00 0.07 0.00 -0.04 2.70 2.73 3mgxB1 VAL 225 H 0.00 0.45 -0.27 -0.55 8.24 7.87 3mgxB1 VAL 225 HA -0.01 0.07 0.46 -0.75 4.13 3.89 3mgxB1 VAL 225 HB -0.00 0.10 0.10 -0.04 2.12 2.27 3mgxB1 VAL 225 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.73 3mgxB1 VAL 225 HG23 -0.01 0.06 -0.20 -0.04 0.95 0.76 3mgxB1 LEU 226 H 0.02 0.48 -0.10 -0.55 8.37 8.23 3mgxB1 LEU 226 HA 0.07 0.03 0.37 -0.75 4.35 4.06 3mgxB1 LEU 226 HB2 0.06 0.07 0.11 -0.04 1.64 1.84 3mgxB1 LEU 226 HB3 0.05 0.07 0.15 -0.04 1.64 1.88 3mgxB1 LEU 226 HG 0.13 -0.05 -0.14 -0.04 1.64 1.54 3mgxB1 LEU 226 HD13 0.20 0.00 0.02 -0.04 0.93 1.11 3mgxB1 LEU 226 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 3mgxB1 LEU 227 H 0.04 0.63 -0.11 -0.55 8.37 8.38 3mgxB1 LEU 227 HA 0.07 0.02 0.39 -0.75 4.35 4.08 3mgxB1 LEU 227 HB2 0.02 0.13 0.03 -0.04 1.64 1.78 3mgxB1 LEU 227 HB3 0.03 -0.11 -0.05 -0.04 1.64 1.47 3mgxB1 LEU 227 HG 0.03 0.08 0.04 -0.04 1.64 1.75 3mgxB1 LEU 227 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.76 3mgxB1 LEU 227 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 3mgxB1 ASN 228 H 0.02 0.49 -0.34 -0.55 8.53 8.14 3mgxB1 ASN 228 HA 0.02 -0.08 0.70 -0.75 4.76 4.65 3mgxB1 ASN 228 HB2 -0.01 0.25 0.18 -0.04 2.88 3.26 3mgxB1 ASN 228 HB3 -0.01 -0.02 0.06 -0.04 2.79 2.77 3mgxB1 ASN 228 HD21 0.01 0.30 0.15 -0.04 7.03 7.45 3mgxB1 ASN 228 HD22 0.00 0.56 0.16 -0.04 7.74 8.42 3mgxB1 CYS 229 H -0.02 0.59 -0.09 -0.55 8.50 8.43 3mgxB1 CYS 229 HA -0.12 0.04 0.61 -0.75 4.58 4.35 3mgxB1 CYS 229 HB2 -0.08 0.18 0.17 -0.04 2.97 3.20 3mgxB1 CYS 229 HB3 -0.69 -0.06 -0.01 -0.04 2.97 2.17 3mgxB1 ASP 230 H 0.12 0.48 -0.23 -0.55 8.40 8.23 3mgxB1 ASP 230 HA 0.35 0.02 0.46 -0.75 4.63 4.70 3mgxB1 ASP 230 HB2 0.22 0.12 0.11 -0.04 2.71 3.12 3mgxB1 ASP 230 HB3 0.15 0.15 0.13 -0.04 2.70 3.08 3mgxB1 ASN 231 H 0.07 0.42 -0.14 -0.55 8.53 8.33 3mgxB1 ASN 231 HA 0.05 0.01 0.46 -0.75 4.76 4.53 3mgxB1 ASN 231 HB2 0.03 0.06 0.22 -0.04 2.88 3.15 3mgxB1 ASN 231 HB3 0.02 0.17 0.10 -0.04 2.79 3.04 3mgxB1 ASN 231 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 3mgxB1 ASN 231 HD22 0.01 -0.04 0.19 -0.04 7.74 7.86 3mgxB1 VAL 232 H 0.03 0.40 -0.35 -0.55 8.24 7.77 3mgxB1 VAL 232 HA 0.00 0.00 0.49 -0.75 4.13 3.87 3mgxB1 VAL 232 HB -0.02 0.13 0.13 -0.04 2.12 2.32 3mgxB1 VAL 232 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.81 3mgxB1 VAL 232 HG23 -0.02 0.03 0.01 -0.04 0.95 0.93 3mgxB1 LEU 233 H 0.12 0.54 -0.11 -0.55 8.37 8.38 3mgxB1 LEU 233 HA 0.13 0.03 0.39 -0.75 4.35 4.14 3mgxB1 LEU 233 HB2 0.45 0.03 0.06 -0.04 1.64 2.14 3mgxB1 LEU 233 HB3 0.30 0.03 0.19 -0.04 1.64 2.12 3mgxB1 LEU 233 HG 0.31 0.01 -0.31 -0.04 1.64 1.61 3mgxB1 LEU 233 HD13 0.21 -0.01 -0.04 -0.04 0.93 1.05 3mgxB1 LEU 233 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 3mgxB1 ILE 234 H 0.10 0.75 -0.03 -0.55 8.25 8.52 3mgxB1 ILE 234 HA -0.62 0.03 0.44 -0.75 4.18 3.28 3mgxB1 ILE 234 HB 0.04 0.04 0.15 -0.04 1.89 2.07 3mgxB1 ILE 234 HG12 0.45 -0.00 0.01 -0.04 1.49 1.91 3mgxB1 ILE 234 HG13 0.30 0.03 0.07 -0.04 1.21 1.57 3mgxB1 ILE 234 HG23 -0.07 -0.01 -0.10 -0.04 0.93 0.71 3mgxB1 ILE 234 HD13 0.28 -0.02 -0.07 -0.04 0.88 1.03 3mgxB1 GLY 235 H -0.03 0.65 -0.08 -0.55 8.43 8.42 3mgxB1 GLY 235 HA2 -0.06 -0.03 0.33 -0.51 4.01 3.74 3mgxB1 GLY 235 HA3 -0.03 0.08 0.34 -0.51 4.01 3.89 3mgxB1 GLY 236 H -0.05 0.68 -0.25 -0.55 8.43 8.27 3mgxB1 GLY 236 HA2 -0.02 -0.03 0.43 -0.51 4.01 3.88 3mgxB1 GLY 236 HA3 -0.02 0.08 0.30 -0.51 4.01 3.86 3mgxB1 ASN 237 H -0.20 0.32 -0.37 -0.55 8.53 7.74 3mgxB1 ASN 237 HA -0.08 0.12 0.93 -0.75 4.76 4.98 3mgxB1 ASN 237 HB2 -0.29 0.21 0.10 -0.04 2.88 2.87 3mgxB1 ASN 237 HB3 -0.03 0.00 -0.12 -0.04 2.79 2.60 3mgxB1 ASN 237 HD21 0.07 -0.10 -0.08 -0.04 7.03 6.88 3mgxB1 ASN 237 HD22 0.04 0.46 0.08 -0.04 7.74 8.29 3mgxB1 GLU 238 H -0.50 0.59 0.21 -0.55 8.60 8.36 3mgxB1 GLU 238 HA -0.23 0.12 0.29 -0.75 4.29 3.72 3mgxB1 GLU 238 HB2 -0.83 -0.00 0.17 -0.04 2.09 1.39 3mgxB1 GLU 238 HB3 -0.23 -0.02 0.06 -0.04 1.99 1.77 3mgxB1 GLU 238 HG2 0.03 -0.01 -0.11 -0.04 2.34 2.21 3mgxB1 GLU 238 HG3 0.08 0.08 0.08 -0.04 2.34 2.54 3mgxB1 THR 239 H -0.09 0.14 -0.17 -0.55 8.28 7.60 3mgxB1 THR 239 HA 0.13 0.21 0.65 -0.75 4.39 4.63 3mgxB1 THR 239 HB 0.03 -0.03 -0.10 -0.04 4.32 4.17 3mgxB1 THR 239 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 3mgxB1 THR 240 H -0.03 0.15 -0.27 -0.55 8.28 7.58 3mgxB1 THR 240 HA 0.05 -0.01 0.19 -0.75 4.39 3.86 3mgxB1 THR 240 HB -0.01 0.17 0.08 -0.04 4.32 4.52 3mgxB1 THR 240 HG23 0.04 -0.02 0.01 -0.04 1.22 1.21 3mgxB1 ARG 241 H -0.11 0.48 -0.28 -0.55 8.46 7.99 3mgxB1 ARG 241 HA -0.05 0.25 0.33 -0.75 4.34 4.11 3mgxB1 ARG 241 HB2 -0.15 -0.12 -0.28 -0.04 1.90 1.32 3mgxB1 ARG 241 HB3 -0.11 0.05 -0.01 -0.04 1.80 1.68 3mgxB1 ARG 241 HG2 -0.41 0.11 -0.13 -0.04 1.67 1.21 3mgxB1 ARG 241 HG3 -1.14 -0.07 -0.15 -0.04 1.67 0.27 3mgxB1 ARG 241 HD2 -0.07 -0.06 -0.09 -0.04 3.22 2.97 3mgxB1 ARG 241 HD3 -0.11 0.13 -0.00 -0.04 3.22 3.20 3mgxB1 HIS 242 H -0.12 0.45 -0.30 -0.55 8.41 7.90 3mgxB1 HIS 242 HA 0.23 -0.02 0.57 -0.75 4.63 4.66 3mgxB1 HIS 242 HB2 0.14 0.15 0.11 -0.04 3.26 3.63 3mgxB1 HIS 242 HB3 0.32 0.03 0.17 -0.04 3.20 3.68 3mgxB1 HIS 242 HD2 0.07 0.09 0.13 -0.04 6.97 7.21 3mgxB1 HIS 242 HE1 0.13 0.16 0.00 -0.04 7.75 8.00 3mgxB1 ALA 243 H 0.14 0.32 -0.13 -0.55 8.40 8.18 3mgxB1 ALA 243 HA 0.19 0.11 0.55 -0.75 4.34 4.44 3mgxB1 ALA 243 HB3 0.09 0.03 0.03 -0.04 1.41 1.52 3mgxB1 ILE 244 H 0.07 0.56 -0.11 -0.55 8.25 8.22 3mgxB1 ILE 244 HA 0.07 0.03 0.42 -0.75 4.18 3.95 3mgxB1 ILE 244 HB 0.02 0.15 0.20 -0.04 1.89 2.22 3mgxB1 ILE 244 HG12 0.04 0.30 0.07 -0.04 1.49 1.85 3mgxB1 ILE 244 HG13 0.02 0.02 0.00 -0.04 1.21 1.21 3mgxB1 ILE 244 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 3mgxB1 ILE 244 HD13 0.05 -0.03 -0.13 -0.04 0.88 0.72 3mgxB1 THR 245 H 0.03 0.60 -0.04 -0.55 8.28 8.32 3mgxB1 THR 245 HA -0.08 -0.03 0.39 -0.75 4.39 3.91 3mgxB1 THR 245 HB -0.22 0.10 0.11 -0.04 4.32 4.28 3mgxB1 THR 245 HG23 -0.60 -0.05 -0.17 -0.04 1.22 0.37 3mgxB1 GLY 246 H 0.14 0.56 -0.35 -0.55 8.43 8.23 3mgxB1 GLY 246 HA2 0.36 -0.01 0.41 -0.51 4.01 4.26 3mgxB1 GLY 246 HA3 0.39 0.18 0.29 -0.51 4.01 4.35 3mgxB1 ALA 247 H 0.16 0.47 -0.31 -0.55 8.40 8.18 3mgxB1 ALA 247 HA 0.16 0.01 0.46 -0.75 4.34 4.22 3mgxB1 ALA 247 HB3 0.10 0.05 0.09 -0.04 1.41 1.61 3mgxB1 VAL 248 H 0.07 0.45 -0.16 -0.55 8.24 8.05 3mgxB1 VAL 248 HA 0.08 0.02 0.42 -0.75 4.13 3.90 3mgxB1 VAL 248 HB 0.02 0.14 0.13 -0.04 2.12 2.37 3mgxB1 VAL 248 HG13 0.08 -0.02 -0.12 -0.04 0.97 0.86 3mgxB1 VAL 248 HG23 0.12 0.04 -0.00 -0.04 0.95 1.07 3mgxB1 HIS 249 H 0.14 0.59 -0.15 -0.55 8.41 8.45 3mgxB1 HIS 249 HA 0.03 -0.01 0.37 -0.75 4.63 4.26 3mgxB1 HIS 249 HB2 -0.04 0.00 0.08 -0.04 3.26 3.26 3mgxB1 HIS 249 HB3 0.35 0.16 0.14 -0.04 3.20 3.81 3mgxB1 HIS 249 HD2 0.10 -0.04 0.05 -0.04 6.97 7.04 3mgxB1 HIS 249 HE1 0.34 0.00 -0.02 -0.04 7.75 8.03 3mgxB1 ALA 250 H 0.17 0.60 -0.21 -0.55 8.40 8.41 3mgxB1 ALA 250 HA -0.58 0.01 0.48 -0.75 4.34 3.49 3mgxB1 ALA 250 HB3 -0.69 0.03 0.09 -0.04 1.41 0.80 3mgxB1 LEU 251 H -0.08 0.55 -0.12 -0.55 8.37 8.17 3mgxB1 LEU 251 HA -0.14 -0.05 0.42 -0.75 4.35 3.82 3mgxB1 LEU 251 HB2 -0.01 0.12 0.11 -0.04 1.64 1.82 3mgxB1 LEU 251 HB3 -0.02 -0.08 0.04 -0.04 1.64 1.54 3mgxB1 LEU 251 HG -0.02 0.23 0.05 -0.04 1.64 1.85 3mgxB1 LEU 251 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.84 3mgxB1 LEU 251 HD23 -0.04 -0.03 -0.07 -0.04 0.89 0.71 3mgxB1 ALA 252 H -0.05 0.31 -0.51 -0.55 8.40 7.60 3mgxB1 ALA 252 HA -0.07 0.23 0.70 -0.75 4.34 4.45 3mgxB1 ALA 252 HB3 -0.02 -0.04 -0.08 -0.04 1.41 1.23 3mgxB1 THR 253 H -0.14 0.24 -0.13 -0.55 8.28 7.70 3mgxB1 THR 253 HA -0.04 0.17 0.95 -0.75 4.39 4.71 3mgxB1 THR 253 HB -0.03 -0.07 0.08 -0.04 4.32 4.26 3mgxB1 THR 253 HG23 0.09 -0.02 -0.08 -0.04 1.22 1.17 3mgxB1 VAL 254 H -0.25 0.56 0.16 -0.55 8.24 8.16 3mgxB1 VAL 254 HA -0.17 0.17 0.81 -0.75 4.13 4.19 3mgxB1 VAL 254 HB -0.39 -0.01 0.15 -0.04 2.12 1.83 3mgxB1 VAL 254 HG13 -0.13 -0.02 -0.09 -0.04 0.97 0.70 3mgxB1 VAL 254 HG23 -0.86 -0.01 0.07 -0.04 0.95 0.11 3mgxB1 PRO 255 HA -0.04 0.03 0.45 -0.51 4.44 4.36 3mgxB1 PRO 255 HB2 -0.02 -0.01 0.14 -0.04 2.28 2.34 3mgxB1 PRO 255 HB3 -0.02 0.02 0.10 -0.04 2.02 2.07 3mgxB1 PRO 255 HG2 -0.02 0.00 0.14 -0.04 2.03 2.10 3mgxB1 PRO 255 HG3 -0.03 0.10 0.11 -0.04 2.03 2.17 3mgxB1 PRO 255 HD2 -0.05 0.05 0.26 -0.04 3.68 3.91 3mgxB1 PRO 255 HD3 -0.07 0.41 0.46 -0.04 3.65 4.41 3mgxB1 GLY 256 H -0.04 0.20 0.23 -0.55 8.43 8.28 3mgxB1 GLY 256 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.85 3mgxB1 GLY 256 HA3 -0.02 0.18 0.48 -0.51 4.01 4.14 3mgxB1 LEU 257 H -0.06 0.42 -0.42 -0.55 8.37 7.76 3mgxB1 LEU 257 HA -0.02 0.03 0.27 -0.75 4.35 3.88 3mgxB1 LEU 257 HB2 -0.11 0.04 -0.04 -0.04 1.64 1.50 3mgxB1 LEU 257 HB3 -0.13 0.14 0.09 -0.04 1.64 1.70 3mgxB1 LEU 257 HG -0.06 -0.01 -0.29 -0.04 1.64 1.24 3mgxB1 LEU 257 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.89 3mgxB1 LEU 257 HD23 -0.38 0.02 -0.20 -0.04 0.89 0.28 3mgxB1 LEU 258 H -0.05 0.23 0.00 -0.55 8.37 8.01 3mgxB1 LEU 258 HA -0.01 0.08 0.41 -0.75 4.35 4.08 3mgxB1 LEU 258 HB2 -0.03 0.05 0.13 -0.04 1.64 1.76 3mgxB1 LEU 258 HB3 -0.02 0.00 0.08 -0.04 1.64 1.67 3mgxB1 LEU 258 HG 0.01 0.11 -0.12 -0.04 1.64 1.60 3mgxB1 LEU 258 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 3mgxB1 LEU 258 HD23 0.02 0.02 -0.32 -0.04 0.89 0.57 3mgxB1 THR 259 H -0.01 0.05 -0.25 -0.55 8.28 7.51 3mgxB1 THR 259 HA 0.00 0.17 0.60 -0.75 4.39 4.40 3mgxB1 THR 259 HB -0.00 0.06 0.07 -0.04 4.32 4.41 3mgxB1 THR 259 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.22 3mgxB1 ALA 260 H -0.00 0.59 -0.09 -0.55 8.40 8.35 3mgxB1 ALA 260 HA 0.00 -0.03 0.44 -0.75 4.34 4.00 3mgxB1 ALA 260 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 3mgxB1 LEU 261 H 0.01 0.47 -0.20 -0.55 8.37 8.10 3mgxB1 LEU 261 HA 0.02 0.10 0.56 -0.75 4.35 4.27 3mgxB1 LEU 261 HB2 0.01 0.13 0.12 -0.04 1.64 1.86 3mgxB1 LEU 261 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.56 3mgxB1 LEU 261 HG 0.02 0.05 -0.04 -0.04 1.64 1.63 3mgxB1 LEU 261 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 3mgxB1 LEU 261 HD23 0.04 -0.00 -0.15 -0.04 0.89 0.74 3mgxB1 ARG 262 H 0.01 0.28 -0.24 -0.55 8.46 7.95 3mgxB1 ARG 262 HA 0.01 0.07 0.45 -0.75 4.34 4.11 3mgxB1 ARG 262 HB2 0.01 0.15 0.19 -0.04 1.90 2.21 3mgxB1 ARG 262 HB3 0.01 0.01 0.23 -0.04 1.80 2.00 3mgxB1 ARG 262 HG2 0.01 -0.09 -0.13 -0.04 1.67 1.42 3mgxB1 ARG 262 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 3mgxB1 ARG 262 HD2 0.01 -0.12 -0.01 -0.04 3.22 3.06 3mgxB1 ARG 262 HD3 0.01 0.34 0.05 -0.04 3.22 3.58 3mgxB1 ASP 263 H 0.01 0.43 0.00 -0.55 8.40 8.29 3mgxB1 ASP 263 HA 0.01 0.13 0.60 -0.75 4.63 4.61 3mgxB1 ASP 263 HB2 0.00 -0.04 0.08 -0.04 2.71 2.72 3mgxB1 ASP 263 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 3mgxB1 GLY 264 H 0.01 0.25 -0.31 -0.55 8.43 7.83 3mgxB1 GLY 264 HA2 0.01 0.10 0.23 -0.51 4.01 3.84 3mgxB1 GLY 264 HA3 0.01 0.13 0.65 -0.51 4.01 4.29 3mgxB1 SER 265 H 0.01 0.11 0.04 -0.55 8.46 8.07 3mgxB1 SER 265 HA 0.01 0.10 0.50 -0.75 4.49 4.35 3mgxB1 SER 265 HB2 0.01 -0.02 0.07 -0.04 3.95 3.96 3mgxB1 SER 265 HB3 0.01 0.00 0.03 -0.04 3.93 3.92 3mgxB1 ALA 266 H 0.01 0.52 -0.18 -0.55 8.40 8.20 3mgxB1 ALA 266 HA 0.02 0.12 0.75 -0.75 4.34 4.48 3mgxB1 ALA 266 HB3 0.03 0.00 -0.22 -0.04 1.41 1.18 3mgxB1 ASP 267 H 0.02 0.18 0.00 -0.55 8.40 8.05 3mgxB1 ASP 267 HA 0.02 0.15 0.59 -0.75 4.63 4.64 3mgxB1 ASP 267 HB2 0.02 0.13 0.06 -0.04 2.71 2.88 3mgxB1 ASP 267 HB3 0.02 -0.01 0.15 -0.04 2.70 2.83 3mgxB1 VAL 268 H 0.03 0.25 0.19 -0.55 8.24 8.16 3mgxB1 VAL 268 HA 0.04 0.11 0.29 -0.75 4.13 3.82 3mgxB1 VAL 268 HB 0.03 0.14 0.13 -0.04 2.12 2.38 3mgxB1 VAL 268 HG13 0.03 -0.00 0.11 -0.04 0.97 1.06 3mgxB1 VAL 268 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 3mgxB1 ASP 269 H 0.04 0.12 -0.09 -0.55 8.40 7.92 3mgxB1 ASP 269 HA 0.06 0.08 0.39 -0.75 4.63 4.41 3mgxB1 ASP 269 HB2 0.04 -0.00 0.04 -0.04 2.71 2.75 3mgxB1 ASP 269 HB3 0.05 0.04 0.01 -0.04 2.70 2.76 3mgxB1 THR 270 H 0.04 0.08 -0.29 -0.55 8.28 7.56 3mgxB1 THR 270 HA 0.04 0.06 0.55 -0.75 4.39 4.28 3mgxB1 THR 270 HB 0.02 0.15 0.13 -0.04 4.32 4.58 3mgxB1 THR 270 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 3mgxB1 VAL 271 H 0.05 0.45 -0.13 -0.55 8.24 8.06 3mgxB1 VAL 271 HA 0.04 0.10 0.53 -0.75 4.13 4.04 3mgxB1 VAL 271 HB 0.08 0.10 0.10 -0.04 2.12 2.35 3mgxB1 VAL 271 HG13 0.19 -0.02 -0.12 -0.04 0.97 0.98 3mgxB1 VAL 271 HG23 0.07 0.04 -0.06 -0.04 0.95 0.96 3mgxB1 VAL 272 H 0.08 0.53 -0.08 -0.55 8.24 8.22 3mgxB1 VAL 272 HA 0.11 0.02 0.38 -0.75 4.13 3.88 3mgxB1 VAL 272 HB 0.09 0.14 0.17 -0.04 2.12 2.48 3mgxB1 VAL 272 HG13 0.13 -0.01 -0.08 -0.04 0.97 0.97 3mgxB1 VAL 272 HG23 0.08 0.07 -0.09 -0.04 0.95 0.96 3mgxB1 GLU 273 H 0.09 0.43 -0.23 -0.55 8.60 8.34 3mgxB1 GLU 273 HA 0.19 -0.03 0.44 -0.75 4.29 4.13 3mgxB1 GLU 273 HB2 0.09 0.22 0.17 -0.04 2.09 2.53 3mgxB1 GLU 273 HB3 0.22 -0.02 0.09 -0.04 1.99 2.23 3mgxB1 GLU 273 HG2 0.12 0.24 0.15 -0.04 2.34 2.81 3mgxB1 GLU 273 HG3 0.12 -0.03 0.07 -0.04 2.34 2.46 3mgxB1 GLU 274 H -0.03 0.40 -0.26 -0.55 8.60 8.16 3mgxB1 GLU 274 HA -0.18 0.02 0.48 -0.75 4.29 3.86 3mgxB1 GLU 274 HB2 -0.30 0.10 0.12 -0.04 2.09 1.97 3mgxB1 GLU 274 HB3 -0.50 0.06 0.08 -0.04 1.99 1.59 3mgxB1 GLU 274 HG2 -1.34 -0.03 -0.25 -0.04 2.34 0.68 3mgxB1 GLU 274 HG3 -1.81 -0.04 -0.13 -0.04 2.34 0.32 3mgxB1 VAL 275 H 0.09 0.57 -0.15 -0.55 8.24 8.20 3mgxB1 VAL 275 HA 0.55 0.04 0.48 -0.75 4.13 4.45 3mgxB1 VAL 275 HB 0.17 0.12 0.14 -0.04 2.12 2.50 3mgxB1 VAL 275 HG13 0.25 -0.03 -0.14 -0.04 0.97 1.01 3mgxB1 VAL 275 HG23 0.30 0.05 -0.01 -0.04 0.95 1.25 3mgxB1 LEU 276 H -0.01 0.50 -0.17 -0.55 8.37 8.14 3mgxB1 LEU 276 HA -0.11 -0.01 0.37 -0.75 4.35 3.84 3mgxB1 LEU 276 HB2 -0.38 0.17 0.18 -0.04 1.64 1.56 3mgxB1 LEU 276 HB3 -0.63 -0.12 -0.02 -0.04 1.64 0.82 3mgxB1 LEU 276 HG 0.02 0.11 0.02 -0.04 1.64 1.75 3mgxB1 LEU 276 HD13 0.23 -0.03 -0.11 -0.04 0.93 0.99 3mgxB1 LEU 276 HD23 -0.21 -0.03 -0.08 -0.04 0.89 0.53 3mgxB1 ARG 277 H -0.28 0.56 -0.06 -0.55 8.46 8.12 3mgxB1 ARG 277 HA -0.28 -0.09 0.48 -0.75 4.34 3.70 3mgxB1 ARG 277 HB2 -0.14 -0.08 0.12 -0.04 1.90 1.76 3mgxB1 ARG 277 HB3 -0.16 0.08 0.15 -0.04 1.80 1.83 3mgxB1 ARG 277 HG2 -0.32 0.14 -0.12 -0.04 1.67 1.34 3mgxB1 ARG 277 HG3 -0.48 -0.19 0.08 -0.04 1.67 1.04 3mgxB1 ARG 277 HD2 -1.34 0.07 0.01 -0.04 3.22 1.92 3mgxB1 ARG 277 HD3 -0.34 -0.13 -0.01 -0.04 3.22 2.71 3mgxB1 TRP 278 H 0.14 0.48 -0.19 -0.55 7.97 7.85 3mgxB1 TRP 278 HA -0.07 0.08 0.29 -0.75 4.62 4.17 3mgxB1 TRP 278 HB2 -0.04 0.07 0.13 -0.04 3.23 3.35 3mgxB1 TRP 278 HB3 0.18 -0.01 0.14 -0.04 3.23 3.50 3mgxB1 TRP 278 HD1 0.01 0.10 -0.10 -0.04 7.22 7.19 3mgxB1 TRP 278 HE1 0.06 0.04 -0.04 -0.04 10.20 10.22 3mgxB1 TRP 278 HE3 0.27 0.03 -0.08 -0.04 7.59 7.76 3mgxB1 TRP 278 HZ2 -0.05 -0.02 -0.04 -0.04 7.44 7.29 3mgxB1 TRP 278 HZ3 0.07 0.15 -0.01 -0.04 7.13 7.31 3mgxB1 TRP 278 HH2 -0.54 -0.02 -0.19 -0.04 7.19 6.40 3mgxB1 THR 279 H 0.17 0.47 -0.18 -0.55 8.28 8.19 3mgxB1 THR 279 HA -0.14 0.09 0.53 -0.75 4.39 4.11 3mgxB1 THR 279 HB 0.16 -0.04 -0.07 -0.04 4.32 4.33 3mgxB1 THR 279 HG23 0.35 -0.01 0.02 -0.04 1.22 1.54 3mgxB1 SER 280 H -0.07 0.38 -0.18 -0.55 8.46 8.05 3mgxB1 SER 280 HA -0.12 -0.05 0.33 -0.75 4.49 3.90 3mgxB1 SER 280 HB2 -0.09 0.05 -0.13 -0.04 3.95 3.74 3mgxB1 SER 280 HB3 -0.12 -0.09 -0.03 -0.04 3.93 3.65 3mgxB1 PRO 281 HA 0.02 0.26 0.33 -0.51 4.44 4.55 3mgxB1 PRO 281 HB2 0.05 -0.11 -0.01 -0.04 2.28 2.16 3mgxB1 PRO 281 HB3 0.17 0.07 0.09 -0.04 2.02 2.32 3mgxB1 PRO 281 HG2 0.05 -0.07 -0.07 -0.04 2.03 1.90 3mgxB1 PRO 281 HG3 0.12 0.06 -0.20 -0.04 2.03 1.97 3mgxB1 PRO 281 HD2 -0.09 0.03 0.07 -0.04 3.68 3.65 3mgxB1 PRO 281 HD3 -0.04 0.12 -0.06 -0.04 3.65 3.62 3mgxB1 ALA 282 H -0.06 0.12 -0.15 -0.55 8.40 7.76 3mgxB1 ALA 282 HA -0.07 0.13 0.83 -0.75 4.34 4.48 3mgxB1 ALA 282 HB3 -0.09 0.01 0.10 -0.04 1.41 1.39 3mgxB1 MET 283 H -0.07 0.44 0.23 -0.55 8.47 8.52 3mgxB1 MET 283 HA -0.08 0.11 0.31 -0.75 4.52 4.11 3mgxB1 MET 283 HB2 0.04 -0.09 -0.37 -0.04 2.15 1.69 3mgxB1 MET 283 HB3 0.09 0.27 -0.21 -0.04 2.03 2.14 3mgxB1 MET 283 HG2 0.43 -0.09 -0.05 -0.04 2.63 2.88 3mgxB1 MET 283 HG3 0.22 -0.00 -0.03 -0.04 2.56 2.70 3mgxB1 MET 283 HE3 0.08 0.04 -0.10 -0.04 2.10 2.08 3mgxB1 HIS 284 H -0.32 0.29 0.11 -0.55 8.41 7.95 3mgxB1 HIS 284 HA -0.49 0.16 0.72 -0.75 4.63 4.27 3mgxB1 HIS 284 HB2 -1.36 -0.03 -0.02 -0.04 3.26 1.82 3mgxB1 HIS 284 HB3 -1.53 0.06 -0.25 -0.04 3.20 1.43 3mgxB1 HIS 284 HD2 -0.53 0.02 -0.41 -0.04 6.97 6.00 3mgxB1 HIS 284 HE1 -0.17 -0.09 -0.23 -0.04 7.75 7.21 3mgxB1 VAL 285 H -0.32 0.50 0.34 -0.55 8.24 8.21 3mgxB1 VAL 285 HA -0.35 0.27 0.78 -0.75 4.13 4.07 3mgxB1 VAL 285 HB -0.15 0.07 0.11 -0.04 2.12 2.11 3mgxB1 VAL 285 HG13 -0.17 -0.01 -0.07 -0.04 0.97 0.68 3mgxB1 VAL 285 HG23 -0.12 -0.02 0.02 -0.04 0.95 0.79 3mgxB1 LEU 286 H -0.14 0.78 0.14 -0.55 8.37 8.60 3mgxB1 LEU 286 HA -0.10 0.20 0.94 -0.75 4.35 4.64 3mgxB1 LEU 286 HB2 -0.09 -0.13 -0.39 -0.04 1.64 0.99 3mgxB1 LEU 286 HB3 -0.03 -0.17 -0.62 -0.04 1.64 0.79 3mgxB1 LEU 286 HG -0.02 0.06 -0.12 -0.04 1.64 1.52 3mgxB1 LEU 286 HD13 -0.13 0.01 -0.31 -0.04 0.93 0.46 3mgxB1 LEU 286 HD23 0.07 -0.02 -0.45 -0.04 0.89 0.45 3mgxB1 ARG 287 H 0.00 0.71 0.37 -0.55 8.46 8.99 3mgxB1 ARG 287 HA -0.00 0.27 0.68 -0.75 4.34 4.53 3mgxB1 ARG 287 HB2 0.02 -0.00 -0.01 -0.04 1.90 1.86 3mgxB1 ARG 287 HB3 0.02 -0.09 -0.03 -0.04 1.80 1.65 3mgxB1 ARG 287 HG2 -0.04 -0.05 -0.54 -0.04 1.67 1.00 3mgxB1 ARG 287 HG3 -0.01 0.07 -0.21 -0.04 1.67 1.47 3mgxB1 ARG 287 HD2 -0.03 -0.09 -0.32 -0.04 3.22 2.75 3mgxB1 ARG 287 HD3 -0.08 0.14 -0.05 -0.04 3.22 3.19 3mgxB1 VAL 288 H 0.08 0.58 0.31 -0.55 8.24 8.65 3mgxB1 VAL 288 HA 0.14 0.24 0.84 -0.75 4.13 4.59 3mgxB1 VAL 288 HB 0.33 -0.07 0.01 -0.04 2.12 2.36 3mgxB1 VAL 288 HG13 0.14 0.04 -0.25 -0.04 0.97 0.86 3mgxB1 VAL 288 HG23 0.19 0.01 -0.26 -0.04 0.95 0.84 3mgxB1 THR 289 H 0.12 0.55 0.22 -0.55 8.28 8.63 3mgxB1 THR 289 HA 0.07 0.19 0.65 -0.75 4.39 4.55 3mgxB1 THR 289 HB 0.05 0.16 0.16 -0.04 4.32 4.65 3mgxB1 THR 289 HG23 0.06 0.06 0.05 -0.04 1.22 1.36 3mgxB1 THR 290 H 0.06 0.63 0.27 -0.55 8.28 8.68 3mgxB1 THR 290 HA 0.10 0.13 0.78 -0.75 4.39 4.65 3mgxB1 THR 290 HB 0.07 -0.03 0.03 -0.04 4.32 4.35 3mgxB1 THR 290 HG23 0.07 0.00 -0.20 -0.04 1.22 1.04 3mgxB1 ALA 291 H 0.04 0.23 0.14 -0.55 8.40 8.26 3mgxB1 ALA 291 HA 0.03 0.12 0.62 -0.75 4.34 4.36 3mgxB1 ALA 291 HB3 0.02 0.01 0.01 -0.04 1.41 1.42 3mgxB1 ASP 292 H 0.01 0.11 0.13 -0.55 8.40 8.11 3mgxB1 ASP 292 HA 0.01 0.25 0.67 -0.75 4.63 4.80 3mgxB1 ASP 292 HB2 0.00 -0.03 0.15 -0.04 2.71 2.80 3mgxB1 ASP 292 HB3 -0.00 0.06 0.01 -0.04 2.70 2.72 3mgxB1 VAL 293 H -0.01 0.58 0.32 -0.55 8.24 8.57 3mgxB1 VAL 293 HA -0.01 0.14 0.88 -0.75 4.13 4.37 3mgxB1 VAL 293 HB -0.02 -0.01 -0.05 -0.04 2.12 1.99 3mgxB1 VAL 293 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 3mgxB1 VAL 293 HG23 0.01 0.10 -0.26 -0.04 0.95 0.75 3mgxB1 THR 294 H -0.03 0.19 0.11 -0.55 8.28 8.00 3mgxB1 THR 294 HA -0.08 0.30 0.94 -0.75 4.39 4.79 3mgxB1 THR 294 HB -0.03 -0.01 0.09 -0.04 4.32 4.32 3mgxB1 THR 294 HG23 -0.06 -0.03 -0.37 -0.04 1.22 0.72 3mgxB1 ILE 295 H -0.14 0.68 0.14 -0.55 8.25 8.38 3mgxB1 ILE 295 HA -0.04 0.12 0.90 -0.75 4.18 4.40 3mgxB1 ILE 295 HB -0.12 0.05 0.04 -0.04 1.89 1.81 3mgxB1 ILE 295 HG12 -0.05 -0.08 -0.46 -0.04 1.49 0.85 3mgxB1 ILE 295 HG13 -0.02 0.03 -0.15 -0.04 1.21 1.03 3mgxB1 ILE 295 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.70 3mgxB1 ILE 295 HD13 -0.01 0.04 -0.11 -0.04 0.88 0.75 3mgxB1 ASN 296 H -0.02 0.18 0.08 -0.55 8.53 8.21 3mgxB1 ASN 296 HA -0.00 0.04 0.31 -0.75 4.76 4.35 3mgxB1 ASN 296 HB2 -0.00 0.09 -0.17 -0.04 2.88 2.75 3mgxB1 ASN 296 HB3 0.04 0.10 0.22 -0.04 2.79 3.11 3mgxB1 ASN 296 HD21 0.09 -0.21 -0.02 -0.04 7.03 6.85 3mgxB1 ASN 296 HD22 0.11 0.25 -0.15 -0.04 7.74 7.90 3mgxB1 GLY 297 H -0.05 0.04 -0.37 -0.55 8.43 7.51 3mgxB1 GLY 297 HA2 -0.03 -0.02 0.21 -0.51 4.01 3.65 3mgxB1 GLY 297 HA3 -0.03 0.17 0.49 -0.51 4.01 4.13 3mgxB1 ARG 298 H -0.15 0.41 -0.51 -0.55 8.46 7.66 3mgxB1 ARG 298 HA -0.16 0.13 0.83 -0.75 4.34 4.39 3mgxB1 ARG 298 HB2 -0.57 0.08 0.08 -0.04 1.90 1.45 3mgxB1 ARG 298 HB3 -0.63 0.01 -0.06 -0.04 1.80 1.07 3mgxB1 ARG 298 HG2 -0.15 0.04 -0.17 -0.04 1.67 1.35 3mgxB1 ARG 298 HG3 -0.45 0.01 -0.02 -0.04 1.67 1.17 3mgxB1 ARG 298 HD2 -0.15 -0.02 -0.01 -0.04 3.22 3.00 3mgxB1 ARG 298 HD3 -0.07 0.01 -0.03 -0.04 3.22 3.10 3mgxB1 ASP 299 H -0.12 0.18 0.12 -0.55 8.40 8.03 3mgxB1 ASP 299 HA -0.10 0.11 0.78 -0.75 4.63 4.67 3mgxB1 ASP 299 HB2 -0.06 -0.02 0.03 -0.04 2.71 2.63 3mgxB1 ASP 299 HB3 -0.05 -0.01 0.11 -0.04 2.70 2.71 3mgxB1 LEU 300 H -0.10 0.78 0.42 -0.55 8.37 8.93 3mgxB1 LEU 300 HA -0.06 0.18 0.84 -0.75 4.35 4.55 3mgxB1 LEU 300 HB2 -0.10 0.03 0.16 -0.04 1.64 1.69 3mgxB1 LEU 300 HB3 -0.01 0.09 -0.00 -0.04 1.64 1.68 3mgxB1 LEU 300 HG -0.14 0.02 -0.05 -0.04 1.64 1.43 3mgxB1 LEU 300 HD13 -0.76 0.01 -0.31 -0.04 0.93 -0.18 3mgxB1 LEU 300 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.63 3mgxB1 PRO 301 HA 0.01 0.03 0.58 -0.51 4.44 4.55 3mgxB1 PRO 301 HB2 0.03 0.11 -0.04 -0.04 2.28 2.34 3mgxB1 PRO 301 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 3mgxB1 PRO 301 HG2 0.06 0.06 -0.10 -0.04 2.03 2.02 3mgxB1 PRO 301 HG3 0.03 0.04 0.02 -0.04 2.03 2.07 3mgxB1 PRO 301 HD2 0.06 0.08 0.19 -0.04 3.68 3.98 3mgxB1 PRO 301 HD3 0.01 0.20 0.18 -0.04 3.65 4.00 3mgxB1 SER 302 H 0.03 0.05 -0.01 -0.55 8.46 7.98 3mgxB1 SER 302 HA 0.05 0.10 0.16 -0.75 4.49 4.04 3mgxB1 SER 302 HB2 0.03 -0.12 -0.13 -0.04 3.95 3.70 3mgxB1 SER 302 HB3 0.03 -0.01 -0.01 -0.04 3.93 3.90 3mgxB1 GLY 303 H 0.08 0.31 0.11 -0.55 8.43 8.39 3mgxB1 GLY 303 HA2 0.07 0.04 0.30 -0.51 4.01 3.91 3mgxB1 GLY 303 HA3 0.04 0.08 0.63 -0.51 4.01 4.25 3mgxB1 THR 304 H 0.12 0.10 0.15 -0.55 8.28 8.09 3mgxB1 THR 304 HA 0.21 0.24 0.90 -0.75 4.39 4.99 3mgxB1 THR 304 HB 0.17 -0.06 0.08 -0.04 4.32 4.47 3mgxB1 THR 304 HG23 0.49 0.03 -0.06 -0.04 1.22 1.64 3mgxB1 PRO 305 HA 0.17 0.26 0.81 -0.51 4.44 5.17 3mgxB1 PRO 305 HB2 0.26 -0.05 0.16 -0.04 2.28 2.61 3mgxB1 PRO 305 HB3 0.15 0.06 0.09 -0.04 2.02 2.28 3mgxB1 PRO 305 HG2 0.21 0.26 0.14 -0.04 2.03 2.60 3mgxB1 PRO 305 HG3 0.17 -0.11 0.10 -0.04 2.03 2.15 3mgxB1 PRO 305 HD2 0.37 0.12 0.23 -0.04 3.68 4.36 3mgxB1 PRO 305 HD3 0.22 0.24 0.32 -0.04 3.65 4.39 3mgxB1 VAL 306 H 0.14 0.86 0.44 -0.55 8.24 9.13 3mgxB1 VAL 306 HA 0.32 0.15 0.87 -0.75 4.13 4.72 3mgxB1 VAL 306 HB 0.10 -0.02 0.01 -0.04 2.12 2.17 3mgxB1 VAL 306 HG13 0.12 -0.02 -0.25 -0.04 0.97 0.78 3mgxB1 VAL 306 HG23 0.17 0.02 -0.23 -0.04 0.95 0.87 3mgxB1 VAL 307 H 0.19 0.69 0.29 -0.55 8.24 8.87 3mgxB1 VAL 307 HA -0.14 0.28 1.09 -0.75 4.13 4.60 3mgxB1 VAL 307 HB 0.04 0.02 0.08 -0.04 2.12 2.23 3mgxB1 VAL 307 HG13 -1.00 -0.01 -0.27 -0.04 0.97 -0.35 3mgxB1 VAL 307 HG23 -0.46 -0.03 -0.24 -0.04 0.95 0.18 3mgxB1 ALA 308 H -0.22 0.68 0.33 -0.55 8.40 8.65 3mgxB1 ALA 308 HA -0.13 0.13 0.93 -0.75 4.34 4.51 3mgxB1 ALA 308 HB3 -0.10 -0.00 0.03 -0.04 1.41 1.30 3mgxB1 TRP 309 H -0.02 0.50 0.20 -0.55 7.97 8.10 3mgxB1 TRP 309 HA -0.20 0.28 0.94 -0.75 4.62 4.90 3mgxB1 TRP 309 HB2 -0.28 -0.01 0.28 -0.04 3.23 3.17 3mgxB1 TRP 309 HB3 -0.51 0.00 0.13 -0.04 3.23 2.81 3mgxB1 TRP 309 HD1 -0.71 0.15 -0.02 -0.04 7.22 6.60 3mgxB1 TRP 309 HE1 0.11 -0.05 -0.12 -0.04 10.20 10.09 3mgxB1 TRP 309 HE3 -0.13 0.15 0.01 -0.04 7.59 7.58 3mgxB1 TRP 309 HZ2 0.14 -0.14 -0.24 -0.04 7.44 7.16 3mgxB1 TRP 309 HZ3 -0.30 0.03 -0.08 -0.04 7.13 6.74 3mgxB1 TRP 309 HH2 -0.08 0.04 -0.05 -0.04 7.19 7.06 3mgxB1 LEU 310 H -0.16 0.34 0.06 -0.55 8.37 8.07 3mgxB1 LEU 310 HA -0.07 -0.08 0.17 -0.75 4.35 3.61 3mgxB1 LEU 310 HB2 -0.13 0.35 0.04 -0.04 1.64 1.87 3mgxB1 LEU 310 HB3 -0.07 -0.07 -0.09 -0.04 1.64 1.38 3mgxB1 LEU 310 HG -0.15 0.03 -0.08 -0.04 1.64 1.40 3mgxB1 LEU 310 HD13 -0.08 0.05 -0.07 -0.04 0.93 0.79 3mgxB1 LEU 310 HD23 -0.06 -0.03 -0.12 -0.04 0.89 0.64 3mgxB1 PRO 311 HA -0.16 0.12 0.46 -0.51 4.44 4.35 3mgxB1 PRO 311 HB2 -1.12 -0.06 -0.10 -0.04 2.28 0.96 3mgxB1 PRO 311 HB3 -0.17 0.14 -0.00 -0.04 2.02 1.94 3mgxB1 PRO 311 HG2 -0.41 -0.02 0.04 -0.04 2.03 1.60 3mgxB1 PRO 311 HG3 -0.20 0.34 0.02 -0.04 2.03 2.15 3mgxB1 PRO 311 HD2 -0.46 0.05 -0.01 -0.04 3.68 3.22 3mgxB1 PRO 311 HD3 -0.21 0.22 0.19 -0.04 3.65 3.80 3mgxB1 ALA 312 H -0.58 0.27 -0.29 -0.55 8.40 7.26 3mgxB1 ALA 312 HA 0.00 0.05 0.44 -0.75 4.34 4.08 3mgxB1 ALA 312 HB3 -0.15 0.04 0.12 -0.04 1.41 1.39 3mgxB1 ALA 313 H -0.02 0.35 -0.07 -0.55 8.40 8.11 3mgxB1 ALA 313 HA 0.18 -0.08 0.47 -0.75 4.34 4.15 3mgxB1 ALA 313 HB3 0.08 0.02 -0.06 -0.04 1.41 1.41 3mgxB1 ASN 314 H 0.01 0.46 -0.31 -0.55 8.53 8.15 3mgxB1 ASN 314 HA 0.07 -0.02 0.50 -0.75 4.76 4.55 3mgxB1 ASN 314 HB2 -0.09 0.18 0.11 -0.04 2.88 3.03 3mgxB1 ASN 314 HB3 -0.21 0.04 0.16 -0.04 2.79 2.74 3mgxB1 ASN 314 HD21 0.01 -0.23 -0.21 -0.04 7.03 6.56 3mgxB1 ASN 314 HD22 -0.09 0.22 -0.03 -0.04 7.74 7.80 3mgxB1 ARG 315 H 0.07 0.24 -0.69 -0.55 8.46 7.53 3mgxB1 ARG 315 HA -0.02 0.17 0.60 -0.75 4.34 4.34 3mgxB1 ARG 315 HB2 0.11 0.05 0.01 -0.04 1.90 2.02 3mgxB1 ARG 315 HB3 0.07 -0.15 0.07 -0.04 1.80 1.75 3mgxB1 ARG 315 HG2 -0.05 0.18 -0.07 -0.04 1.67 1.68 3mgxB1 ARG 315 HG3 -0.02 0.09 -0.31 -0.04 1.67 1.38 3mgxB1 ARG 315 HD2 0.03 -0.10 -0.07 -0.04 3.22 3.03 3mgxB1 ARG 315 HD3 -0.05 -0.10 -0.17 -0.04 3.22 2.86 3mgxB1 ASP 316 H 0.27 0.27 -0.20 -0.55 8.40 8.19 3mgxB1 ASP 316 HA 0.15 0.11 0.55 -0.75 4.63 4.69 3mgxB1 ASP 316 HB2 0.20 0.12 0.29 -0.04 2.71 3.28 3mgxB1 ASP 316 HB3 0.24 0.08 0.28 -0.04 2.70 3.25 3mgxB1 PRO 317 HA 0.10 0.43 0.43 -0.51 4.44 4.90 3mgxB1 PRO 317 HB2 0.05 -0.00 0.02 -0.04 2.28 2.31 3mgxB1 PRO 317 HB3 0.07 0.03 0.17 -0.04 2.02 2.24 3mgxB1 PRO 317 HG2 0.06 -0.01 0.10 -0.04 2.03 2.15 3mgxB1 PRO 317 HG3 0.06 0.05 0.13 -0.04 2.03 2.23 3mgxB1 PRO 317 HD2 0.10 -0.01 0.25 -0.04 3.68 3.98 3mgxB1 PRO 317 HD3 0.10 0.35 0.35 -0.04 3.65 4.42 3mgxB1 ALA 318 H 0.06 0.06 -0.32 -0.55 8.40 7.64 3mgxB1 ALA 318 HA -0.00 0.13 0.53 -0.75 4.34 4.24 3mgxB1 ALA 318 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 3mgxB1 GLU 319 H -0.04 0.37 -0.33 -0.55 8.60 8.07 3mgxB1 GLU 319 HA -0.31 0.16 0.86 -0.75 4.29 4.24 3mgxB1 GLU 319 HB2 -0.34 -0.17 -0.06 -0.04 2.09 1.48 3mgxB1 GLU 319 HB3 -0.47 0.15 0.06 -0.04 1.99 1.69 3mgxB1 GLU 319 HG2 -1.61 0.02 -0.06 -0.04 2.34 0.65 3mgxB1 GLU 319 HG3 -1.82 0.01 -0.19 -0.04 2.34 0.30 3mgxB1 PHE 320 H 0.06 0.49 0.07 -0.55 8.34 8.40 3mgxB1 PHE 320 HA -0.03 0.15 0.90 -0.75 4.62 4.88 3mgxB1 PHE 320 HB2 0.01 -0.03 -0.15 -0.04 3.15 2.94 3mgxB1 PHE 320 HB3 -0.00 0.10 -0.13 -0.04 3.06 2.99 3mgxB1 PHE 320 HD2 -0.01 0.04 -0.14 -0.04 7.28 7.13 3mgxB1 PHE 320 HE2 0.01 -0.04 -0.07 -0.04 7.38 7.24 3mgxB1 PHE 320 HZ 0.02 -0.07 -0.53 -0.04 7.32 6.70 3mgxB1 ASP 321 H 0.07 0.16 0.04 -0.55 8.40 8.12 3mgxB1 ASP 321 HA 0.05 0.07 0.62 -0.75 4.63 4.62 3mgxB1 ASP 321 HB2 0.03 0.03 0.06 -0.04 2.71 2.80 3mgxB1 ASP 321 HB3 0.03 -0.05 0.02 -0.04 2.70 2.66 3mgxB1 ASP 322 H 0.05 0.07 0.15 -0.55 8.40 8.12 3mgxB1 ASP 322 HA 0.05 0.00 0.36 -0.75 4.63 4.28 3mgxB1 ASP 322 HB2 0.03 0.00 -0.03 -0.04 2.71 2.67 3mgxB1 ASP 322 HB3 0.03 0.00 0.15 -0.04 2.70 2.84 3mgxB1 PRO 323 HA 0.05 0.19 0.16 -0.51 4.44 4.33 3mgxB1 PRO 323 HB2 0.05 0.04 0.01 -0.04 2.28 2.33 3mgxB1 PRO 323 HB3 0.13 0.05 -0.16 -0.04 2.02 2.00 3mgxB1 PRO 323 HG2 0.07 -0.04 0.03 -0.04 2.03 2.05 3mgxB1 PRO 323 HG3 0.10 0.13 0.01 -0.04 2.03 2.22 3mgxB1 PRO 323 HD2 0.06 -0.04 0.14 -0.04 3.68 3.80 3mgxB1 PRO 323 HD3 0.08 0.22 0.04 -0.04 3.65 3.95 3mgxB1 ASP 324 H 0.06 -0.03 -0.29 -0.55 8.40 7.59 3mgxB1 ASP 324 HA 0.07 0.22 0.60 -0.75 4.63 4.76 3mgxB1 ASP 324 HB2 0.06 -0.07 -0.01 -0.04 2.71 2.65 3mgxB1 ASP 324 HB3 0.06 -0.00 0.06 -0.04 2.70 2.78 3mgxB1 THR 325 H 0.06 0.28 -0.30 -0.55 8.28 7.77 3mgxB1 THR 325 HA 0.08 0.10 0.80 -0.75 4.39 4.62 3mgxB1 THR 325 HB 0.02 0.09 0.04 -0.04 4.32 4.43 3mgxB1 THR 325 HG23 0.02 0.01 -0.13 -0.04 1.22 1.07 3mgxB1 PHE 326 H 0.01 0.14 0.09 -0.55 8.34 8.02 3mgxB1 PHE 326 HA -0.31 0.13 0.60 -0.75 4.62 4.29 3mgxB1 PHE 326 HB2 -1.12 0.05 0.08 -0.04 3.15 2.12 3mgxB1 PHE 326 HB3 -0.48 -0.04 0.16 -0.04 3.06 2.66 3mgxB1 PHE 326 HD2 -1.15 0.00 -0.21 -0.04 7.28 5.88 3mgxB1 PHE 326 HE2 -0.13 -0.03 -0.18 -0.04 7.38 6.99 3mgxB1 PHE 326 HZ -0.11 0.02 -0.12 -0.04 7.32 7.08 3mgxB1 LEU 327 H -0.32 0.30 0.10 -0.55 8.37 7.90 3mgxB1 LEU 327 HA -0.03 0.19 0.79 -0.75 4.35 4.54 3mgxB1 LEU 327 HB2 -0.10 0.10 0.14 -0.04 1.64 1.75 3mgxB1 LEU 327 HB3 -0.06 -0.14 -0.05 -0.04 1.64 1.35 3mgxB1 LEU 327 HG -0.01 -0.03 -0.05 -0.04 1.64 1.51 3mgxB1 LEU 327 HD13 -0.01 0.04 -0.22 -0.04 0.93 0.69 3mgxB1 LEU 327 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 3mgxB1 PRO 328 HA 0.04 0.07 0.28 -0.51 4.44 4.32 3mgxB1 PRO 328 HB2 0.04 0.02 -0.05 -0.04 2.28 2.24 3mgxB1 PRO 328 HB3 0.09 0.00 0.00 -0.04 2.02 2.08 3mgxB1 PRO 328 HG2 0.05 0.05 -0.01 -0.04 2.03 2.08 3mgxB1 PRO 328 HG3 0.17 0.05 -0.03 -0.04 2.03 2.18 3mgxB1 PRO 328 HD2 0.02 0.05 0.15 -0.04 3.68 3.87 3mgxB1 PRO 328 HD3 0.09 0.48 0.19 -0.04 3.65 4.38 3mgxB1 GLY 329 H -0.02 0.10 -0.37 -0.55 8.43 7.60 3mgxB1 GLY 329 HA2 -0.00 0.14 0.72 -0.51 4.01 4.36 3mgxB1 GLY 329 HA3 -0.00 -0.00 0.27 -0.51 4.01 3.76 3mgxB1 ARG 330 H -0.07 0.45 -0.36 -0.55 8.46 7.93 3mgxB1 ARG 330 HA -0.01 -0.03 0.30 -0.75 4.34 3.85 3mgxB1 ARG 330 HB2 -0.09 0.03 0.14 -0.04 1.90 1.94 3mgxB1 ARG 330 HB3 -0.06 -0.03 0.09 -0.04 1.80 1.76 3mgxB1 ARG 330 HG2 0.08 0.08 -0.33 -0.04 1.67 1.45 3mgxB1 ARG 330 HG3 0.04 -0.02 -0.03 -0.04 1.67 1.63 3mgxB1 ARG 330 HD2 -0.02 -0.07 0.00 -0.04 3.22 3.08 3mgxB1 ARG 330 HD3 0.20 0.00 -0.01 -0.04 3.22 3.37 3mgxB1 LYS 331 H 0.01 0.23 0.19 -0.55 8.42 8.31 3mgxB1 LYS 331 HA 0.03 -0.06 0.53 -0.75 4.32 4.06 3mgxB1 LYS 331 HB2 0.01 0.06 0.06 -0.04 1.87 1.96 3mgxB1 LYS 331 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 3mgxB1 LYS 331 HG2 0.02 -0.06 0.07 -0.04 1.46 1.45 3mgxB1 LYS 331 HG3 0.01 0.10 -0.32 -0.04 1.46 1.21 3mgxB1 LYS 331 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 3mgxB1 LYS 331 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3mgxB1 LYS 331 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 3mgxB1 LYS 331 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 3mgxB1 PRO 332 HA 0.02 0.06 0.35 -0.51 4.44 4.36 3mgxB1 PRO 332 HB2 -0.04 -0.02 -0.00 -0.04 2.28 2.18 3mgxB1 PRO 332 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 3mgxB1 PRO 332 HG2 -0.09 0.08 0.05 -0.04 2.03 2.04 3mgxB1 PRO 332 HG3 -0.06 0.02 0.08 -0.04 2.03 2.04 3mgxB1 PRO 332 HD2 -0.03 0.13 0.42 -0.04 3.68 4.17 3mgxB1 PRO 332 HD3 -0.02 0.07 0.15 -0.04 3.65 3.81 3mgxB1 ASN 333 H 0.05 0.13 -0.01 -0.55 8.53 8.15 3mgxB1 ASN 333 HA 0.33 0.21 0.67 -0.75 4.76 5.23 3mgxB1 ASN 333 HB2 0.11 0.21 -0.22 -0.04 2.88 2.93 3mgxB1 ASN 333 HB3 0.13 -0.05 0.17 -0.04 2.79 3.00 3mgxB1 ASN 333 HD21 0.02 0.04 -0.29 -0.04 7.03 6.75 3mgxB1 ASN 333 HD22 0.05 0.06 -0.17 -0.04 7.74 7.64 3mgxB1 ARG 334 H 0.03 0.25 -0.13 -0.55 8.46 8.05 3mgxB1 ARG 334 HA 0.02 0.15 0.61 -0.75 4.34 4.37 3mgxB1 ARG 334 HB2 -0.20 0.03 0.10 -0.04 1.90 1.80 3mgxB1 ARG 334 HB3 0.05 0.02 0.13 -0.04 1.80 1.96 3mgxB1 ARG 334 HG2 -0.00 0.02 -0.04 -0.04 1.67 1.60 3mgxB1 ARG 334 HG3 -0.05 -0.09 -0.07 -0.04 1.67 1.42 3mgxB1 ARG 334 HD2 -0.01 0.00 0.00 -0.04 3.22 3.17 3mgxB1 ARG 334 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 3mgxB1 HIS 335 H 0.13 0.29 -0.43 -0.55 8.41 7.85 3mgxB1 HIS 335 HA 0.41 0.11 0.37 -0.75 4.63 4.77 3mgxB1 HIS 335 HB2 0.00 -0.01 0.07 -0.04 3.26 3.29 3mgxB1 HIS 335 HB3 0.00 0.09 0.04 -0.04 3.20 3.29 3mgxB1 HIS 335 HD2 0.05 0.08 0.04 -0.04 6.97 7.11 3mgxB1 HIS 335 HE1 -0.06 -0.05 -0.07 -0.04 7.75 7.53 3mgxB1 ILE 336 H 0.26 0.20 0.04 -0.55 8.25 8.20 3mgxB1 ILE 336 HA 0.21 0.27 0.84 -0.75 4.18 4.75 3mgxB1 ILE 336 HB 0.07 -0.04 0.06 -0.04 1.89 1.93 3mgxB1 ILE 336 HG12 0.13 0.02 -0.05 -0.04 1.49 1.55 3mgxB1 ILE 336 HG13 0.05 0.05 -0.07 -0.04 1.21 1.21 3mgxB1 ILE 336 HG23 -0.01 0.04 -0.16 -0.04 0.93 0.75 3mgxB1 ILE 336 HD13 -0.10 -0.01 -0.12 -0.04 0.88 0.62 3mgxB1 THR 337 H 0.42 0.14 -0.28 -0.55 8.28 8.01 3mgxB1 THR 337 HA -0.09 0.15 0.39 -0.75 4.39 4.08 3mgxB1 THR 337 HB -0.42 -0.06 -0.05 -0.04 4.32 3.75 3mgxB1 THR 337 HG23 -0.40 -0.02 -0.05 -0.04 1.22 0.70 3mgxB1 PHE 338 H 0.13 0.12 -0.32 -0.55 8.34 7.72 3mgxB1 PHE 338 HA -0.05 0.14 0.62 -0.75 4.62 4.57 3mgxB1 PHE 338 HB2 -0.02 0.10 -0.03 -0.04 3.15 3.16 3mgxB1 PHE 338 HB3 -0.47 -0.13 0.14 -0.04 3.06 2.56 3mgxB1 PHE 338 HD2 0.08 0.05 -0.05 -0.04 7.28 7.32 3mgxB1 PHE 338 HE2 0.10 0.02 -0.07 -0.04 7.38 7.38 3mgxB1 PHE 338 HZ 0.07 -0.01 -0.07 -0.04 7.32 7.27 3mgxB1 GLY 339 H 0.09 0.48 -0.60 -0.55 8.43 7.85 3mgxB1 GLY 339 HA2 0.07 0.10 0.23 -0.51 4.01 3.89 3mgxB1 GLY 339 HA3 0.08 0.07 0.55 -0.51 4.01 4.20 3mgxB1 HIS 340 H 0.17 0.30 0.08 -0.55 8.41 8.41 3mgxB1 HIS 340 HA 0.15 0.07 0.61 -0.75 4.63 4.72 3mgxB1 HIS 340 HB2 0.04 0.06 -0.47 -0.04 3.26 2.86 3mgxB1 HIS 340 HB3 0.01 0.01 -0.17 -0.04 3.20 3.02 3mgxB1 HIS 340 HD2 -0.01 0.11 -0.32 -0.04 6.97 6.71 3mgxB1 HIS 340 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 3mgxB1 GLY 341 H -0.61 0.11 0.11 -0.55 8.43 7.49 3mgxB1 GLY 341 HA2 -0.25 -0.01 0.35 -0.51 4.01 3.60 3mgxB1 GLY 341 HA3 -0.08 0.39 0.53 -0.51 4.01 4.34 3mgxB1 MET 342 H -0.05 0.27 0.20 -0.55 8.47 8.35 3mgxB1 MET 342 HA -0.05 0.06 0.29 -0.75 4.52 4.07 3mgxB1 MET 342 HB2 -0.22 0.06 0.13 -0.04 2.15 2.07 3mgxB1 MET 342 HB3 -0.22 -0.01 0.07 -0.04 2.03 1.83 3mgxB1 MET 342 HG2 -0.07 0.00 0.15 -0.04 2.63 2.67 3mgxB1 MET 342 HG3 -0.10 0.02 0.10 -0.04 2.56 2.54 3mgxB1 MET 342 HE3 -0.01 -0.00 0.03 -0.04 2.10 2.07 3mgxB1 HIS 343 H 0.05 0.18 -0.17 -0.55 8.41 7.93 3mgxB1 HIS 343 HA 0.10 0.18 0.72 -0.75 4.63 4.88 3mgxB1 HIS 343 HB2 -0.04 0.04 0.04 -0.04 3.26 3.26 3mgxB1 HIS 343 HB3 -0.02 -0.03 0.13 -0.04 3.20 3.23 3mgxB1 HIS 343 HD2 -0.17 0.01 -0.00 -0.04 6.97 6.77 3mgxB1 HIS 343 HE1 -0.32 0.27 0.09 -0.04 7.75 7.74 3mgxB1 HIS 344 H 0.14 0.27 -0.64 -0.55 8.41 7.63 3mgxB1 HIS 344 HA 0.07 0.08 0.21 -0.75 4.63 4.24 3mgxB1 HIS 344 HB2 -0.02 -0.09 -0.19 -0.04 3.26 2.92 3mgxB1 HIS 344 HB3 -0.02 0.03 -0.09 -0.04 3.20 3.08 3mgxB1 HIS 344 HD2 0.13 0.18 -0.44 -0.04 6.97 6.80 3mgxB1 HIS 344 HE1 -0.10 -0.09 -0.09 -0.04 7.75 7.42 3mgxB1 CYS 345 H -0.35 0.59 0.22 -0.55 8.50 8.41 3mgxB1 CYS 345 HA -0.07 0.02 0.32 -0.75 4.58 4.09 3mgxB1 CYS 345 HB2 0.03 0.16 0.18 -0.04 2.97 3.30 3mgxB1 CYS 345 HB3 -0.41 -0.07 0.15 -0.04 2.97 2.60 3mgxB1 LEU 346 H -0.04 0.16 0.13 -0.55 8.37 8.07 3mgxB1 LEU 346 HA -0.04 0.16 0.52 -0.75 4.35 4.23 3mgxB1 LEU 346 HB2 -0.02 0.09 0.11 -0.04 1.64 1.77 3mgxB1 LEU 346 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.55 3mgxB1 LEU 346 HG -0.04 -0.01 -0.07 -0.04 1.64 1.47 3mgxB1 LEU 346 HD13 -0.04 0.01 0.08 -0.04 0.93 0.94 3mgxB1 LEU 346 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 3mgxB1 GLY 347 H -0.09 0.09 -0.25 -0.55 8.43 7.62 3mgxB1 GLY 347 HA2 -0.07 0.23 0.64 -0.51 4.01 4.29 3mgxB1 GLY 347 HA3 -0.06 0.06 0.27 -0.51 4.01 3.77 3mgxB1 SER 348 H -0.29 0.50 -0.53 -0.55 8.46 7.59 3mgxB1 SER 348 HA -1.07 0.03 0.28 -0.75 4.49 2.97 3mgxB1 SER 348 HB2 -1.33 -0.03 -0.00 -0.04 3.95 2.55 3mgxB1 SER 348 HB3 -0.98 0.11 0.06 -0.04 3.93 3.08 3mgxB1 ALA 349 H -0.15 0.25 -0.15 -0.55 8.40 7.80 3mgxB1 ALA 349 HA -0.05 0.07 0.43 -0.75 4.34 4.04 3mgxB1 ALA 349 HB3 -0.04 0.05 0.02 -0.04 1.41 1.41 3mgxB1 LEU 350 H -0.07 0.18 -0.38 -0.55 8.37 7.55 3mgxB1 LEU 350 HA -0.00 0.05 0.50 -0.75 4.35 4.14 3mgxB1 LEU 350 HB2 -0.02 0.09 0.06 -0.04 1.64 1.73 3mgxB1 LEU 350 HB3 -0.03 0.10 0.13 -0.04 1.64 1.81 3mgxB1 LEU 350 HG 0.00 -0.01 -0.19 -0.04 1.64 1.40 3mgxB1 LEU 350 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 3mgxB1 LEU 350 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 3mgxB1 ALA 351 H -0.02 0.71 0.04 -0.55 8.40 8.58 3mgxB1 ALA 351 HA 0.08 0.03 0.47 -0.75 4.34 4.16 3mgxB1 ALA 351 HB3 0.21 0.02 0.05 -0.04 1.41 1.66 3mgxB1 ARG 352 H 0.08 0.54 -0.23 -0.55 8.46 8.30 3mgxB1 ARG 352 HA 0.17 0.03 0.39 -0.75 4.34 4.17 3mgxB1 ARG 352 HB2 0.06 0.11 0.12 -0.04 1.90 2.15 3mgxB1 ARG 352 HB3 0.10 -0.05 -0.03 -0.04 1.80 1.78 3mgxB1 ARG 352 HG2 0.28 -0.03 -0.03 -0.04 1.67 1.85 3mgxB1 ARG 352 HG3 0.30 0.10 0.04 -0.04 1.67 2.06 3mgxB1 ARG 352 HD2 0.08 -0.02 -0.12 -0.04 3.22 3.12 3mgxB1 ARG 352 HD3 0.12 -0.03 -0.03 -0.04 3.22 3.24 3mgxB1 ILE 353 H 0.04 0.39 -0.27 -0.55 8.25 7.87 3mgxB1 ILE 353 HA 0.04 0.00 0.54 -0.75 4.18 4.01 3mgxB1 ILE 353 HB 0.02 0.11 0.18 -0.04 1.89 2.15 3mgxB1 ILE 353 HG12 0.02 -0.05 0.00 -0.04 1.49 1.42 3mgxB1 ILE 353 HG13 0.03 -0.01 -0.00 -0.04 1.21 1.19 3mgxB1 ILE 353 HG23 0.02 0.03 -0.15 -0.04 0.93 0.79 3mgxB1 ILE 353 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.68 3mgxB1 GLU 354 H 0.04 0.71 -0.08 -0.55 8.60 8.72 3mgxB1 GLU 354 HA 0.03 -0.02 0.43 -0.75 4.29 3.98 3mgxB1 GLU 354 HB2 0.05 0.14 0.19 -0.04 2.09 2.43 3mgxB1 GLU 354 HB3 0.04 -0.05 -0.04 -0.04 1.99 1.90 3mgxB1 GLU 354 HG2 0.02 -0.07 -0.01 -0.04 2.34 2.24 3mgxB1 GLU 354 HG3 0.03 0.18 0.01 -0.04 2.34 2.52 3mgxB1 LEU 355 H 0.08 0.59 -0.15 -0.55 8.37 8.34 3mgxB1 LEU 355 HA 0.07 0.01 0.44 -0.75 4.35 4.11 3mgxB1 LEU 355 HB2 0.10 0.10 0.13 -0.04 1.64 1.93 3mgxB1 LEU 355 HB3 0.10 -0.03 -0.02 -0.04 1.64 1.64 3mgxB1 LEU 355 HG 0.10 0.02 -0.03 -0.04 1.64 1.68 3mgxB1 LEU 355 HD13 0.12 -0.00 -0.09 -0.04 0.93 0.91 3mgxB1 LEU 355 HD23 0.10 -0.03 -0.20 -0.04 0.89 0.73 3mgxB1 SER 356 H 0.06 0.47 -0.25 -0.55 8.46 8.20 3mgxB1 SER 356 HA 0.06 -0.00 0.37 -0.75 4.49 4.16 3mgxB1 SER 356 HB2 0.06 0.05 0.10 -0.04 3.95 4.12 3mgxB1 SER 356 HB3 0.04 0.09 0.21 -0.04 3.93 4.24 3mgxB1 VAL 357 H 0.03 0.63 -0.11 -0.55 8.24 8.25 3mgxB1 VAL 357 HA 0.02 0.02 0.47 -0.75 4.13 3.89 3mgxB1 VAL 357 HB 0.02 0.08 0.11 -0.04 2.12 2.28 3mgxB1 VAL 357 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.83 3mgxB1 VAL 357 HG23 0.02 0.05 0.07 -0.04 0.95 1.04 3mgxB1 VAL 358 H 0.03 0.55 -0.13 -0.55 8.24 8.14 3mgxB1 VAL 358 HA 0.01 -0.01 0.38 -0.75 4.13 3.76 3mgxB1 VAL 358 HB 0.04 0.10 0.17 -0.04 2.12 2.39 3mgxB1 VAL 358 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 3mgxB1 VAL 358 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 3mgxB1 LEU 359 H 0.04 0.58 -0.19 -0.55 8.37 8.26 3mgxB1 LEU 359 HA 0.04 0.03 0.34 -0.75 4.35 4.01 3mgxB1 LEU 359 HB2 0.05 0.11 0.13 -0.04 1.64 1.88 3mgxB1 LEU 359 HB3 0.04 -0.04 -0.04 -0.04 1.64 1.56 3mgxB1 LEU 359 HG 0.07 0.05 0.03 -0.04 1.64 1.74 3mgxB1 LEU 359 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 3mgxB1 LEU 359 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 3mgxB1 ARG 360 H 0.03 0.42 -0.15 -0.55 8.46 8.21 3mgxB1 ARG 360 HA 0.02 0.11 0.53 -0.75 4.34 4.25 3mgxB1 ARG 360 HB2 0.02 0.01 0.08 -0.04 1.90 1.96 3mgxB1 ARG 360 HB3 0.02 -0.02 0.10 -0.04 1.80 1.87 3mgxB1 ARG 360 HG2 0.02 0.10 0.23 -0.04 1.67 1.97 3mgxB1 ARG 360 HG3 0.01 -0.03 -0.07 -0.04 1.67 1.54 3mgxB1 ARG 360 HD2 0.02 0.05 -0.05 -0.04 3.22 3.20 3mgxB1 ARG 360 HD3 0.02 -0.07 -0.07 -0.04 3.22 3.06 3mgxB1 VAL 361 H 0.01 0.65 -0.03 -0.55 8.24 8.32 3mgxB1 VAL 361 HA 0.00 0.07 0.61 -0.75 4.13 4.05 3mgxB1 VAL 361 HB -0.00 0.09 0.09 -0.04 2.12 2.26 3mgxB1 VAL 361 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.82 3mgxB1 VAL 361 HG23 0.00 -0.00 0.06 -0.04 0.95 0.96 3mgxB1 LEU 362 H 0.01 0.47 -0.23 -0.55 8.37 8.07 3mgxB1 LEU 362 HA -0.00 -0.01 0.48 -0.75 4.35 4.06 3mgxB1 LEU 362 HB2 0.03 0.51 0.21 -0.04 1.64 2.35 3mgxB1 LEU 362 HB3 0.05 0.04 -0.04 -0.04 1.64 1.65 3mgxB1 LEU 362 HG 0.12 -0.04 -0.02 -0.04 1.64 1.65 3mgxB1 LEU 362 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.74 3mgxB1 LEU 362 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.84 3mgxB1 ALA 363 H 0.02 0.32 -0.27 -0.55 8.40 7.92 3mgxB1 ALA 363 HA 0.02 0.16 0.60 -0.75 4.34 4.36 3mgxB1 ALA 363 HB3 0.02 0.00 0.05 -0.04 1.41 1.44 3mgxB1 GLU 364 H 0.01 0.25 -0.34 -0.55 8.60 7.97 3mgxB1 GLU 364 HA 0.01 0.06 0.47 -0.75 4.29 4.07 3mgxB1 GLU 364 HB2 0.00 0.08 0.20 -0.04 2.09 2.33 3mgxB1 GLU 364 HB3 0.00 -0.08 0.03 -0.04 1.99 1.90 3mgxB1 GLU 364 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 3mgxB1 GLU 364 HG3 0.01 0.10 0.09 -0.04 2.34 2.49 3mgxB1 ARG 365 H 0.01 0.14 -0.41 -0.55 8.46 7.65 3mgxB1 ARG 365 HA 0.00 0.13 0.90 -0.75 4.34 4.61 3mgxB1 ARG 365 HB2 -0.02 0.09 0.05 -0.04 1.90 1.98 3mgxB1 ARG 365 HB3 -0.02 -0.11 -0.03 -0.04 1.80 1.60 3mgxB1 ARG 365 HG2 -0.01 0.00 -0.11 -0.04 1.67 1.51 3mgxB1 ARG 365 HG3 -0.01 0.04 -0.17 -0.04 1.67 1.49 3mgxB1 ARG 365 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.08 3mgxB1 ARG 365 HD3 -0.03 -0.00 -0.06 -0.04 3.22 3.08 3mgxB1 VAL 366 H 0.02 0.54 0.08 -0.55 8.24 8.34 3mgxB1 VAL 366 HA 0.06 0.01 0.76 -0.75 4.13 4.21 3mgxB1 VAL 366 HB 0.10 0.19 0.10 -0.04 2.12 2.46 3mgxB1 VAL 366 HG13 0.23 -0.05 -0.17 -0.04 0.97 0.94 3mgxB1 VAL 366 HG23 0.05 -0.04 -0.07 -0.04 0.95 0.85 3mgxB1 SER 367 H 0.05 0.54 0.52 -0.55 8.46 9.02 3mgxB1 SER 367 HA 0.02 0.18 0.76 -0.75 4.49 4.69 3mgxB1 SER 367 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 3mgxB1 SER 367 HB3 0.01 -0.06 0.02 -0.04 3.93 3.86 3mgxB1 ARG 368 H 0.04 0.40 0.25 -0.55 8.46 8.59 3mgxB1 ARG 368 HA -0.00 0.10 0.61 -0.75 4.34 4.29 3mgxB1 ARG 368 HB2 -0.00 0.03 -0.26 -0.04 1.90 1.63 3mgxB1 ARG 368 HB3 -0.01 -0.05 -0.01 -0.04 1.80 1.69 3mgxB1 ARG 368 HG2 -0.03 0.08 -0.15 -0.04 1.67 1.52 3mgxB1 ARG 368 HG3 -0.02 0.02 0.10 -0.04 1.67 1.72 3mgxB1 ARG 368 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.14 3mgxB1 ARG 368 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.11 3mgxB1 VAL 369 H -0.05 0.29 0.12 -0.55 8.24 8.06 3mgxB1 VAL 369 HA -0.22 0.25 1.04 -0.75 4.13 4.44 3mgxB1 VAL 369 HB -0.11 0.04 -0.11 -0.04 2.12 1.89 3mgxB1 VAL 369 HG13 -0.54 -0.00 -0.14 -0.04 0.97 0.24 3mgxB1 VAL 369 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 3mgxB1 ASP 370 H -0.20 0.64 0.31 -0.55 8.40 8.60 3mgxB1 ASP 370 HA -0.07 0.25 1.02 -0.75 4.63 5.08 3mgxB1 ASP 370 HB2 -0.07 -0.03 0.10 -0.04 2.71 2.66 3mgxB1 ASP 370 HB3 -0.05 0.05 -0.07 -0.04 2.70 2.59 3mgxB1 LEU 371 H -0.03 0.26 0.14 -0.55 8.37 8.19 3mgxB1 LEU 371 HA -0.06 0.09 0.76 -0.75 4.35 4.39 3mgxB1 LEU 371 HB2 0.04 0.02 0.04 -0.04 1.64 1.69 3mgxB1 LEU 371 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 3mgxB1 LEU 371 HG -0.00 0.11 -0.24 -0.04 1.64 1.46 3mgxB1 LEU 371 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.85 3mgxB1 LEU 371 HD23 0.14 -0.02 -0.05 -0.04 0.89 0.92 3mgxB1 GLU 372 H -0.06 0.49 0.30 -0.55 8.60 8.79 3mgxB1 GLU 372 HA -0.03 0.07 0.44 -0.75 4.29 4.02 3mgxB1 GLU 372 HB2 -0.04 0.02 -0.10 -0.04 2.09 1.93 3mgxB1 GLU 372 HB3 -0.03 -0.04 -0.10 -0.04 1.99 1.79 3mgxB1 GLU 372 HG2 -0.05 0.02 -0.21 -0.04 2.34 2.06 3mgxB1 GLU 372 HG3 -0.03 -0.05 -0.17 -0.04 2.34 2.04 3mgxB1 ARG 373 H -0.04 0.27 0.13 -0.55 8.46 8.27 3mgxB1 ARG 373 HA -0.02 0.18 0.81 -0.75 4.34 4.55 3mgxB1 ARG 373 HB2 -0.04 -0.06 0.00 -0.04 1.90 1.76 3mgxB1 ARG 373 HB3 -0.03 0.03 0.06 -0.04 1.80 1.82 3mgxB1 ARG 373 HG2 -0.02 0.12 -0.08 -0.04 1.67 1.66 3mgxB1 ARG 373 HG3 -0.02 -0.08 -0.25 -0.04 1.67 1.27 3mgxB1 ARG 373 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 3mgxB1 ARG 373 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 3mgxB1 GLU 374 H -0.02 0.08 0.10 -0.55 8.60 8.21 3mgxB1 GLU 374 HA -0.01 0.12 0.46 -0.75 4.29 4.11 3mgxB1 GLU 374 HB2 0.01 -0.05 0.15 -0.04 2.09 2.15 3mgxB1 GLU 374 HB3 -0.01 0.01 0.03 -0.04 1.99 1.98 3mgxB1 GLU 374 HG2 0.06 -0.06 0.04 -0.04 2.34 2.34 3mgxB1 GLU 374 HG3 0.06 0.10 0.07 -0.04 2.34 2.53 3mgxB1 PRO 375 HA -0.31 0.10 0.52 -0.51 4.44 4.24 3mgxB1 PRO 375 HB2 -1.33 0.03 -0.04 -0.04 2.28 0.89 3mgxB1 PRO 375 HB3 -0.49 0.00 0.17 -0.04 2.02 1.67 3mgxB1 PRO 375 HG2 -0.08 -0.01 0.10 -0.04 2.03 2.00 3mgxB1 PRO 375 HG3 -0.30 0.06 0.08 -0.04 2.03 1.83 3mgxB1 PRO 375 HD2 0.01 0.03 0.25 -0.04 3.68 3.93 3mgxB1 PRO 375 HD3 -0.14 0.17 0.21 -0.04 3.65 3.86 3mgxB1 ALA 376 H -0.34 0.28 0.36 -0.55 8.40 8.17 3mgxB1 ALA 376 HA -0.30 0.20 0.92 -0.75 4.34 4.40 3mgxB1 ALA 376 HB3 -0.11 -0.01 0.11 -0.04 1.41 1.35 3mgxB1 TRP 377 H 0.02 0.25 0.23 -0.55 7.97 7.92 3mgxB1 TRP 377 HA -0.10 0.16 1.08 -0.75 4.62 5.00 3mgxB1 TRP 377 HB2 -0.07 0.11 0.12 -0.04 3.23 3.35 3mgxB1 TRP 377 HB3 -0.12 0.13 0.10 -0.04 3.23 3.31 3mgxB1 TRP 377 HD1 -0.07 0.19 0.09 -0.04 7.22 7.39 3mgxB1 TRP 377 HE1 -0.05 -0.08 -0.06 -0.04 10.20 9.96 3mgxB1 TRP 377 HE3 -0.43 0.18 -0.34 -0.04 7.59 6.97 3mgxB1 TRP 377 HZ2 -0.05 -0.03 -0.06 -0.04 7.44 7.26 3mgxB1 TRP 377 HZ3 -1.34 0.02 -0.21 -0.04 7.13 5.56 3mgxB1 TRP 377 HH2 -0.34 0.02 -0.08 -0.04 7.19 6.74 3mgxB1 LEU 378 H 0.16 0.68 0.19 -0.55 8.37 8.85 3mgxB1 LEU 378 HA 0.08 -0.05 0.51 -0.75 4.35 4.14 3mgxB1 LEU 378 HB2 0.05 0.02 0.02 -0.04 1.64 1.68 3mgxB1 LEU 378 HB3 0.08 0.00 -0.17 -0.04 1.64 1.51 3mgxB1 LEU 378 HG 0.10 -0.01 -0.62 -0.04 1.64 1.07 3mgxB1 LEU 378 HD13 0.14 0.02 -0.16 -0.04 0.93 0.89 3mgxB1 LEU 378 HD23 0.09 -0.02 -0.13 -0.04 0.89 0.79 3mgxB1 ARG 379 H 0.07 0.06 0.16 -0.55 8.46 8.19 3mgxB1 ARG 379 HA 0.07 0.18 0.63 -0.75 4.34 4.47 3mgxB1 ARG 379 HB2 0.04 0.03 0.13 -0.04 1.90 2.06 3mgxB1 ARG 379 HB3 0.04 -0.07 0.25 -0.04 1.80 1.98 3mgxB1 ARG 379 HG2 0.05 0.01 -0.15 -0.04 1.67 1.53 3mgxB1 ARG 379 HG3 0.03 -0.00 -0.11 -0.04 1.67 1.55 3mgxB1 ARG 379 HD2 0.02 0.00 0.00 -0.04 3.22 3.20 3mgxB1 ARG 379 HD3 0.03 -0.02 0.05 -0.04 3.22 3.24 3mgxB1 ALA 380 H 0.10 0.57 0.20 -0.55 8.40 8.72 3mgxB1 ALA 380 HA 0.08 0.04 0.64 -0.75 4.34 4.36 3mgxB1 ALA 380 HB3 0.07 0.01 -0.06 -0.04 1.41 1.39 3mgxB1 ILE 381 H 0.10 0.03 0.19 -0.55 8.25 8.03 3mgxB1 ILE 381 HA 0.15 0.32 0.86 -0.75 4.18 4.76 3mgxB1 ILE 381 HB 0.09 0.00 0.02 -0.04 1.89 1.96 3mgxB1 ILE 381 HG12 0.08 -0.04 0.04 -0.04 1.49 1.53 3mgxB1 ILE 381 HG13 0.11 -0.02 -0.07 -0.04 1.21 1.19 3mgxB1 ILE 381 HG23 0.29 0.01 -0.30 -0.04 0.93 0.90 3mgxB1 ILE 381 HD13 -0.05 0.05 -0.03 -0.04 0.88 0.81 3mgxB1 VAL 382 H 0.09 -0.05 0.15 -0.55 8.24 7.88 3mgxB1 VAL 382 HA -0.05 0.11 0.61 -0.75 4.13 4.04 3mgxB1 VAL 382 HB 0.06 -0.02 0.16 -0.04 2.12 2.27 3mgxB1 VAL 382 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 3mgxB1 VAL 382 HG23 0.05 -0.01 0.07 -0.04 0.95 1.01 3mgxB1 VAL 383 H 0.05 0.04 -0.03 -0.55 8.24 7.75 3mgxB1 VAL 383 HA -0.01 0.26 1.18 -0.75 4.13 4.82 3mgxB1 VAL 383 HB 0.03 0.12 -0.08 -0.04 2.12 2.15 3mgxB1 VAL 383 HG13 0.07 0.01 -0.26 -0.04 0.97 0.75 3mgxB1 VAL 383 HG23 0.09 -0.03 -0.06 -0.04 0.95 0.92 3mgxB1 GLN 384 H -0.02 0.68 0.20 -0.55 8.47 8.77 3mgxB1 GLN 384 HA -0.05 0.10 0.75 -0.75 4.36 4.40 3mgxB1 GLN 384 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 3mgxB1 GLN 384 HB3 -0.06 0.13 0.16 -0.04 2.02 2.21 3mgxB1 GLN 384 HG2 -0.30 -0.06 -0.09 -0.04 2.40 1.91 3mgxB1 GLN 384 HG3 -0.15 -0.03 0.03 -0.04 2.39 2.19 3mgxB1 GLN 384 HE21 -0.01 -0.11 -0.11 -0.04 6.97 6.70 3mgxB1 GLN 384 HE22 -0.06 0.30 0.01 -0.04 7.69 7.91 3mgxB1 GLY 385 H -0.07 0.26 0.01 -0.55 8.43 8.07 3mgxB1 GLY 385 HA2 -0.82 0.17 0.79 -0.51 4.01 3.64 3mgxB1 GLY 385 HA3 -0.77 0.04 0.12 -0.51 4.01 2.90 3mgxB1 TYR 386 H 0.33 0.15 0.15 -0.55 8.29 8.37 3mgxB1 TYR 386 HA -0.14 0.21 0.78 -0.75 4.56 4.66 3mgxB1 TYR 386 HB2 0.15 -0.02 0.09 -0.04 3.06 3.24 3mgxB1 TYR 386 HB3 -0.12 -0.07 -0.15 -0.04 2.98 2.59 3mgxB1 TYR 386 HD2 -0.16 0.01 0.05 -0.04 7.15 7.01 3mgxB1 TYR 386 HE2 -0.18 0.09 -0.00 -0.04 6.85 6.72 3mgxB1 ARG 387 H -0.06 0.67 0.27 -0.55 8.46 8.79 3mgxB1 ARG 387 HA 0.08 0.12 0.68 -0.75 4.34 4.47 3mgxB1 ARG 387 HB2 0.03 0.01 -0.39 -0.04 1.90 1.52 3mgxB1 ARG 387 HB3 -0.04 -0.02 -0.21 -0.04 1.80 1.48 3mgxB1 ARG 387 HG2 0.02 -0.02 -0.10 -0.04 1.67 1.53 3mgxB1 ARG 387 HG3 0.04 -0.07 -0.01 -0.04 1.67 1.59 3mgxB1 ARG 387 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 3mgxB1 ARG 387 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 3mgxB1 GLU 388 H -0.10 0.46 0.22 -0.55 8.60 8.62 3mgxB1 GLU 388 HA -0.03 0.02 0.67 -0.75 4.29 4.20 3mgxB1 GLU 388 HB2 -0.04 0.05 -0.26 -0.04 2.09 1.79 3mgxB1 GLU 388 HB3 -0.10 -0.00 0.05 -0.04 1.99 1.90 3mgxB1 GLU 388 HG2 -0.06 -0.01 -0.06 -0.04 2.34 2.17 3mgxB1 GLU 388 HG3 -0.03 -0.03 0.05 -0.04 2.34 2.29 3mgxB1 LEU 389 H -0.07 -0.04 0.02 -0.55 8.37 7.74 3mgxB1 LEU 389 HA -0.16 0.28 0.45 -0.75 4.35 4.17 3mgxB1 LEU 389 HB2 -0.28 0.09 -0.04 -0.04 1.64 1.37 3mgxB1 LEU 389 HB3 -0.19 -0.24 0.18 -0.04 1.64 1.36 3mgxB1 LEU 389 HG -0.16 0.08 -0.13 -0.04 1.64 1.39 3mgxB1 LEU 389 HD13 -0.44 0.03 0.05 -0.04 0.93 0.53 3mgxB1 LEU 389 HD23 -0.20 -0.00 -0.06 -0.04 0.89 0.59 3mgxB1 PRO 390 HA -0.04 0.14 0.55 -0.51 4.44 4.59 3mgxB1 PRO 390 HB2 -0.05 -0.09 0.12 -0.04 2.28 2.22 3mgxB1 PRO 390 HB3 -0.03 0.05 0.02 -0.04 2.02 2.01 3mgxB1 PRO 390 HG2 -0.05 0.08 -0.00 -0.04 2.03 2.01 3mgxB1 PRO 390 HG3 -0.05 -0.00 -0.01 -0.04 2.03 1.93 3mgxB1 PRO 390 HD2 -0.09 0.34 0.01 -0.04 3.68 3.90 3mgxB1 PRO 390 HD3 -0.10 0.03 -0.22 -0.04 3.65 3.33 3mgxB1 VAL 391 H -0.05 0.69 0.53 -0.55 8.24 8.86 3mgxB1 VAL 391 HA -0.12 0.16 1.13 -0.75 4.13 4.55 3mgxB1 VAL 391 HB -0.41 0.06 0.04 -0.04 2.12 1.76 3mgxB1 VAL 391 HG13 -0.13 -0.01 -0.29 -0.04 0.97 0.51 3mgxB1 VAL 391 HG23 -0.14 -0.01 0.02 -0.04 0.95 0.79 3mgxB1 ARG 392 H -0.20 0.68 0.37 -0.55 8.46 8.76 3mgxB1 ARG 392 HA -0.04 0.23 0.79 -0.75 4.34 4.57 3mgxB1 ARG 392 HB2 -0.07 -0.06 0.09 -0.04 1.90 1.82 3mgxB1 ARG 392 HB3 -0.03 0.10 -0.04 -0.04 1.80 1.79 3mgxB1 ARG 392 HG2 -0.01 0.11 -0.22 -0.04 1.67 1.50 3mgxB1 ARG 392 HG3 -0.04 -0.14 -0.27 -0.04 1.67 1.19 3mgxB1 ARG 392 HD2 -0.02 -0.06 -0.05 -0.04 3.22 3.05 3mgxB1 ARG 392 HD3 -0.01 0.18 0.03 -0.04 3.22 3.38 3mgxB1 PHE 393 H 0.16 0.25 0.15 -0.55 8.34 8.34 3mgxB1 PHE 393 HA -0.01 0.19 1.02 -0.75 4.62 5.08 3mgxB1 PHE 393 HB2 -0.01 0.17 0.05 -0.04 3.15 3.32 3mgxB1 PHE 393 HB3 -0.01 -0.00 -0.12 -0.04 3.06 2.89 3mgxB1 PHE 393 HD2 -0.01 0.06 -0.07 -0.04 7.28 7.22 3mgxB1 PHE 393 HE2 -0.01 -0.02 -0.10 -0.04 7.38 7.21 3mgxB1 PHE 393 HZ -0.02 -0.04 -0.08 -0.04 7.32 7.14 3mgxB1 THR 394 H 0.11 0.54 0.32 -0.55 8.28 8.70 3mgxB1 THR 394 HA 0.06 0.21 0.92 -0.75 4.39 4.83 3mgxB1 THR 394 HB 0.03 -0.00 0.05 -0.04 4.32 4.35 3mgxB1 THR 394 HG23 0.02 0.00 -0.15 -0.04 1.22 1.05 3mgxB1 GLY 395 H 0.04 0.40 0.21 -0.55 8.43 8.53 3mgxB1 GLY 395 HA2 0.03 0.01 0.46 -0.51 4.01 4.00 3mgxB1 GLY 395 HA3 0.04 0.14 0.60 -0.51 4.01 4.27 3mgxB1 ARG 396 H 0.01 0.61 0.23 -0.55 8.46 8.76 3mgxB1 ARG 396 HA 0.00 0.21 0.76 -0.75 4.34 4.56 3mgxB1 ARG 396 HB2 0.01 0.07 0.09 -0.04 1.90 2.03 3mgxB1 ARG 396 HB3 0.00 -0.02 0.09 -0.04 1.80 1.83 3mgxB1 ARG 396 HG2 0.01 0.06 -0.05 -0.04 1.67 1.65 3mgxB1 ARG 396 HG3 0.01 -0.06 -0.31 -0.04 1.67 1.27 3mgxB1 ARG 396 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.13 3mgxB1 ARG 396 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19