============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 5 0.900 8.780 -28.853 28.543 -99.200 -91.000 PHE 10 1.000 5.432 -34.470 25.537 -99.200 -91.000 PHE 26 1.000 0.749 -18.878 2.857 -99.200 -91.000 HIS 30 0.900 2.132 -17.691 -2.409 -99.200 -91.000 HIS 45 0.900 4.255 -10.038 10.312 -99.200 -91.000 PHE 47 1.000 -0.487 -19.765 6.952 -99.200 -91.000 HIS 51 0.900 -3.259 -19.583 10.494 -99.200 -91.000 TYR 60 0.840 15.943 -14.464 19.576 -99.200 -91.000 PHE 63 1.000 16.304 -12.228 11.003 -99.200 -91.000 HIS 73 0.900 27.151 -17.685 -1.268 -99.200 -91.000 HIS 77 0.900 20.796 -17.883 12.403 -99.200 -91.000 TRP 102 1.040 3.021 -23.442 25.541 -99.200 -91.000 TRP6 102 1.020 4.579 -24.796 26.698 -99.200 -91.000 TYR 103 0.840 9.080 -18.783 21.813 -99.200 -91.000 TYR 110 0.840 10.189 -24.190 1.004 -99.200 -91.000 TYR 111 0.840 14.063 -29.472 -5.421 -99.200 -91.000 TYR 127 0.840 13.537 -35.420 5.210 -99.200 -91.000 TYR 148 0.840 29.175 -41.970 15.742 -99.200 -91.000 TYR 153 0.840 22.615 -40.660 5.701 -99.200 -91.000 HIS 157 0.900 25.106 -41.108 2.583 -99.200 -91.000 TYR 159 0.840 26.756 -34.011 -0.046 -99.200 -91.000 TYR 165 0.840 26.502 -20.236 13.225 -99.200 -91.000 HIS 168 0.900 16.696 -23.741 19.423 -99.200 -91.000 PHE 174 1.000 13.497 -18.418 18.330 -99.200 -91.000 HIS 175 0.900 17.143 -19.393 19.696 -99.200 -91.000 TYR 183 0.840 30.584 -30.609 16.604 -99.200 -91.000 PHE 197 1.000 8.120 -30.208 25.208 -99.200 -91.000 PHE 198 1.000 16.139 -32.891 21.841 -99.200 -91.000 TYR 209 0.840 35.435 -27.344 9.462 -99.200 -91.000 TRP 219 1.040 20.875 -10.982 12.903 -99.200 -91.000 TRP6 219 1.020 20.236 -12.622 14.497 -99.200 -91.000 PHE 232 1.000 15.143 -30.507 4.358 -99.200 -91.000 HIS 234 0.900 10.551 -31.955 11.223 -99.200 -91.000 PHE 243 1.000 11.325 -40.021 16.383 -99.200 -91.000 PHE 246 1.000 6.254 -31.632 20.507 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mr1B1 MET 1 HA -0.00 0.01 0.09 -0.75 4.52 3.86 3mr1B1 ILE 2 H 0.01 0.14 0.05 -0.55 8.25 7.89 3mr1B1 ILE 2 HA 0.02 -0.02 0.33 -0.75 4.18 3.76 3mr1B1 ILE 2 HB 0.02 -0.01 0.03 -0.04 1.89 1.89 3mr1B1 ILE 2 HG12 0.01 0.03 0.09 -0.04 1.49 1.58 3mr1B1 ILE 2 HG13 0.02 -0.01 -0.00 -0.04 1.21 1.18 3mr1B1 ILE 2 HG23 0.06 0.06 -0.04 -0.04 0.93 0.97 3mr1B1 ILE 2 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 3mr1B1 LYS 3 H -0.01 0.06 0.22 -0.55 8.42 8.13 3mr1B1 LYS 3 HA -0.11 0.07 0.44 -0.75 4.32 3.97 3mr1B1 ILE 4 H -0.17 0.13 0.15 -0.55 8.25 7.82 3mr1B1 ILE 4 HA -0.13 0.23 0.83 -0.75 4.18 4.35 3mr1B1 ILE 4 HB -0.05 -0.08 0.16 -0.04 1.89 1.88 3mr1B1 ILE 4 HG12 -0.03 0.09 -0.10 -0.04 1.49 1.40 3mr1B1 ILE 4 HG13 -0.00 -0.05 -0.03 -0.04 1.21 1.08 3mr1B1 ILE 4 HG23 0.02 0.03 -0.10 -0.04 0.93 0.84 3mr1B1 ILE 4 HD13 0.01 0.07 -0.21 -0.04 0.88 0.71 3mr1B1 HIS 5 H -0.17 0.67 0.24 -0.55 8.41 8.61 3mr1B1 HIS 5 HA 0.01 0.04 0.66 -0.75 4.63 4.59 3mr1B1 HIS 5 HB2 -0.53 0.04 0.08 -0.04 3.26 2.82 3mr1B1 HIS 5 HB3 -0.03 -0.11 0.09 -0.04 3.20 3.11 3mr1B1 HIS 5 HD2 0.27 -0.06 0.01 -0.04 6.97 7.15 3mr1B1 HIS 5 HE1 -0.14 0.05 0.12 -0.04 7.75 7.74 3mr1B1 THR 6 H 0.21 0.07 0.20 -0.55 8.28 8.22 3mr1B1 THR 6 HA 0.18 0.26 0.77 -0.75 4.39 4.84 3mr1B1 THR 6 HB 0.09 -0.11 0.17 -0.04 4.32 4.42 3mr1B1 THR 6 HG23 0.07 0.06 0.03 -0.04 1.22 1.33 3mr1B1 GLU 7 H 0.07 0.22 0.16 -0.55 8.60 8.50 3mr1B1 GLU 7 HA 0.07 0.09 0.35 -0.75 4.29 4.04 3mr1B1 GLU 7 HB2 -0.08 0.06 0.14 -0.04 2.09 2.18 3mr1B1 GLU 7 HB3 0.00 -0.00 0.15 -0.04 1.99 2.10 3mr1B1 GLU 7 HG2 -0.04 0.06 -0.01 -0.04 2.34 2.31 3mr1B1 GLU 7 HG3 -0.00 -0.00 -0.22 -0.04 2.34 2.08 3mr1B1 LYS 8 H 0.07 0.11 -0.13 -0.55 8.42 7.92 3mr1B1 LYS 8 HA 0.00 0.09 0.45 -0.75 4.32 4.11 3mr1B1 LYS 8 HB2 0.03 0.08 0.05 -0.04 1.87 1.98 3mr1B1 LYS 8 HB3 0.03 0.03 0.10 -0.04 1.79 1.91 3mr1B1 LYS 8 HG2 0.08 -0.10 0.02 -0.04 1.46 1.42 3mr1B1 LYS 8 HG3 0.10 0.02 -0.07 -0.04 1.46 1.47 3mr1B1 LYS 8 HD2 0.09 0.05 -0.02 -0.04 1.69 1.77 3mr1B1 LYS 8 HD3 0.06 0.02 0.02 -0.04 1.68 1.73 3mr1B1 LYS 8 HE2 0.08 0.05 0.01 -0.04 2.99 3.09 3mr1B1 LYS 8 HE3 0.07 -0.03 0.02 -0.04 2.99 3.02 3mr1B1 ASP 9 H 0.12 0.29 -0.27 -0.55 8.40 7.99 3mr1B1 ASP 9 HA -0.56 0.10 0.52 -0.75 4.63 3.95 3mr1B1 ASP 9 HB2 0.21 0.16 0.12 -0.04 2.71 3.16 3mr1B1 ASP 9 HB3 -0.11 0.02 0.03 -0.04 2.70 2.61 3mr1B1 PHE 10 H 0.33 0.30 -0.12 -0.55 8.34 8.30 3mr1B1 PHE 10 HA -0.27 0.05 0.38 -0.75 4.62 4.03 3mr1B1 PHE 10 HB2 0.03 0.11 0.19 -0.04 3.15 3.44 3mr1B1 PHE 10 HB3 0.07 -0.01 -0.05 -0.04 3.06 3.04 3mr1B1 PHE 10 HD2 0.24 0.08 -0.23 -0.04 7.28 7.32 3mr1B1 PHE 10 HE2 0.17 0.08 -0.20 -0.04 7.38 7.39 3mr1B1 PHE 10 HZ 0.23 0.15 -0.04 -0.04 7.32 7.63 3mr1B1 ILE 11 H -0.01 0.46 -0.16 -0.55 8.25 7.99 3mr1B1 ILE 11 HA -0.06 0.03 0.41 -0.75 4.18 3.81 3mr1B1 ILE 11 HB -0.10 0.18 0.12 -0.04 1.89 2.05 3mr1B1 ILE 11 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.43 3mr1B1 ILE 11 HG13 0.00 0.12 0.05 -0.04 1.21 1.34 3mr1B1 ILE 11 HG23 -0.07 -0.00 -0.09 -0.04 0.93 0.72 3mr1B1 ILE 11 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.78 3mr1B1 LYS 12 H -0.46 0.29 -0.27 -0.55 8.42 7.42 3mr1B1 LYS 12 HA -0.33 0.05 0.45 -0.75 4.32 3.74 3mr1B1 LYS 12 HB2 -1.49 0.07 0.17 -0.04 1.87 0.58 3mr1B1 LYS 12 HB3 -1.42 0.02 -0.00 -0.04 1.79 0.35 3mr1B1 LYS 12 HG2 -0.29 0.02 0.07 -0.04 1.46 1.21 3mr1B1 LYS 12 HG3 -0.31 -0.01 0.04 -0.04 1.46 1.13 3mr1B1 LYS 12 HD2 -0.01 0.08 0.04 -0.04 1.69 1.76 3mr1B1 LYS 12 HD3 -0.15 -0.04 0.02 -0.04 1.68 1.48 3mr1B1 LYS 12 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 3mr1B1 LYS 12 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 3mr1B1 MET 13 H -0.81 0.49 -0.16 -0.55 8.47 7.45 3mr1B1 MET 13 HA -0.52 0.05 0.48 -0.75 4.52 3.78 3mr1B1 MET 13 HB2 -1.71 0.07 0.12 -0.04 2.15 0.59 3mr1B1 MET 13 HB3 -2.04 -0.06 -0.03 -0.04 2.03 -0.13 3mr1B1 MET 13 HG2 -0.93 0.05 0.01 -0.04 2.63 1.71 3mr1B1 MET 13 HG3 -1.70 -0.02 -0.03 -0.04 2.56 0.77 3mr1B1 MET 13 HE3 -0.35 0.01 -0.03 -0.04 2.10 1.68 3mr1B1 ARG 14 H -0.39 0.55 -0.15 -0.55 8.46 7.92 3mr1B1 ARG 14 HA 0.05 0.03 0.57 -0.75 4.34 4.24 3mr1B1 ARG 14 HB2 -0.06 0.13 0.15 -0.04 1.90 2.08 3mr1B1 ARG 14 HB3 0.02 -0.02 0.01 -0.04 1.80 1.76 3mr1B1 ARG 14 HG2 0.26 -0.04 0.02 -0.04 1.67 1.86 3mr1B1 ARG 14 HG3 0.10 0.32 0.07 -0.04 1.67 2.13 3mr1B1 ARG 14 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 3mr1B1 ARG 14 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 3mr1B1 ALA 15 H -0.16 0.45 -0.13 -0.55 8.40 8.01 3mr1B1 ALA 15 HA -0.05 0.03 0.48 -0.75 4.34 4.04 3mr1B1 ALA 15 HB3 -0.08 0.03 0.08 -0.04 1.41 1.39 3mr1B1 ALA 16 H -0.16 0.51 -0.18 -0.55 8.40 8.03 3mr1B1 ALA 16 HA -0.06 0.03 0.47 -0.75 4.34 4.03 3mr1B1 ALA 16 HB3 -0.05 0.02 -0.11 -0.04 1.41 1.23 3mr1B1 GLY 17 H -0.11 0.75 -0.13 -0.55 8.43 8.39 3mr1B1 GLY 17 HA2 0.02 -0.14 0.32 -0.51 4.01 3.70 3mr1B1 GLY 17 HA3 0.04 0.09 0.05 -0.51 4.01 3.68 3mr1B1 LYS 18 H -0.01 0.64 -0.14 -0.55 8.42 8.35 3mr1B1 LYS 18 HA 0.03 0.04 0.48 -0.75 4.32 4.11 3mr1B1 LYS 18 HB2 0.01 0.09 0.16 -0.04 1.87 2.08 3mr1B1 LYS 18 HB3 -0.01 0.06 0.14 -0.04 1.79 1.93 3mr1B1 LYS 18 HG2 0.02 -0.06 -0.16 -0.04 1.46 1.21 3mr1B1 LYS 18 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 3mr1B1 LYS 18 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 3mr1B1 LYS 18 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 3mr1B1 LYS 18 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 3mr1B1 LYS 18 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 3mr1B1 LEU 19 H -0.03 0.48 -0.21 -0.55 8.37 8.07 3mr1B1 LEU 19 HA -0.04 0.02 0.47 -0.75 4.35 4.04 3mr1B1 LEU 19 HB2 -0.08 0.04 0.09 -0.04 1.64 1.65 3mr1B1 LEU 19 HB3 -0.06 0.10 0.13 -0.04 1.64 1.77 3mr1B1 LEU 19 HG -0.09 -0.06 -0.30 -0.04 1.64 1.15 3mr1B1 LEU 19 HD13 -0.52 -0.01 -0.01 -0.04 0.93 0.35 3mr1B1 LEU 19 HD23 -0.10 0.01 -0.07 -0.04 0.89 0.69 3mr1B1 ALA 20 H -0.01 0.55 -0.11 -0.55 8.40 8.29 3mr1B1 ALA 20 HA 0.02 -0.00 0.44 -0.75 4.34 4.04 3mr1B1 ALA 20 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 3mr1B1 ALA 21 H 0.05 0.65 -0.19 -0.55 8.40 8.36 3mr1B1 ALA 21 HA 0.08 0.00 0.42 -0.75 4.34 4.09 3mr1B1 ALA 21 HB3 0.08 0.02 -0.06 -0.04 1.41 1.40 3mr1B1 GLU 22 H 0.05 0.68 -0.16 -0.55 8.60 8.62 3mr1B1 GLU 22 HA 0.07 -0.04 0.44 -0.75 4.29 4.00 3mr1B1 GLU 22 HB2 0.09 0.13 0.15 -0.04 2.09 2.42 3mr1B1 GLU 22 HB3 0.22 -0.06 -0.00 -0.04 1.99 2.11 3mr1B1 GLU 22 HG2 0.09 -0.08 0.02 -0.04 2.34 2.33 3mr1B1 GLU 22 HG3 0.06 0.10 0.04 -0.04 2.34 2.49 3mr1B1 THR 23 H 0.06 0.51 -0.28 -0.55 8.28 8.03 3mr1B1 THR 23 HA -0.59 0.01 0.51 -0.75 4.39 3.56 3mr1B1 THR 23 HB 0.03 0.13 0.10 -0.04 4.32 4.54 3mr1B1 THR 23 HG23 0.03 -0.03 -0.06 -0.04 1.22 1.12 3mr1B1 LEU 24 H 0.04 0.45 -0.19 -0.55 8.37 8.12 3mr1B1 LEU 24 HA 0.09 -0.01 0.41 -0.75 4.35 4.09 3mr1B1 LEU 24 HB2 0.08 0.16 0.15 -0.04 1.64 1.99 3mr1B1 LEU 24 HB3 0.15 -0.05 0.01 -0.04 1.64 1.71 3mr1B1 LEU 24 HG 0.07 0.12 -0.00 -0.04 1.64 1.78 3mr1B1 LEU 24 HD13 0.07 -0.01 -0.23 -0.04 0.93 0.72 3mr1B1 LEU 24 HD23 0.11 -0.02 -0.08 -0.04 0.89 0.86 3mr1B1 ASP 25 H 0.04 0.53 -0.08 -0.55 8.40 8.34 3mr1B1 ASP 25 HA 0.04 -0.00 0.42 -0.75 4.63 4.34 3mr1B1 ASP 25 HB2 0.05 0.11 0.16 -0.04 2.71 2.99 3mr1B1 ASP 25 HB3 0.04 -0.05 -0.02 -0.04 2.70 2.63 3mr1B1 PHE 26 H 0.01 0.68 -0.15 -0.55 8.34 8.33 3mr1B1 PHE 26 HA -0.09 -0.04 0.34 -0.75 4.62 4.08 3mr1B1 PHE 26 HB2 -0.61 -0.03 0.10 -0.04 3.15 2.57 3mr1B1 PHE 26 HB3 -0.83 0.15 0.23 -0.04 3.06 2.57 3mr1B1 PHE 26 HD2 -0.23 0.04 -0.04 -0.04 7.28 7.01 3mr1B1 PHE 26 HE2 0.02 -0.05 -0.21 -0.04 7.38 7.11 3mr1B1 PHE 26 HZ -0.05 -0.04 -0.06 -0.04 7.32 7.13 3mr1B1 ILE 27 H -0.07 0.47 -0.34 -0.55 8.25 7.76 3mr1B1 ILE 27 HA -0.48 0.01 0.25 -0.75 4.18 3.21 3mr1B1 ILE 27 HB -0.06 0.09 0.02 -0.04 1.89 1.90 3mr1B1 ILE 27 HG12 -0.15 -0.04 -0.06 -0.04 1.49 1.20 3mr1B1 ILE 27 HG13 -0.21 -0.05 -0.03 -0.04 1.21 0.87 3mr1B1 ILE 27 HG23 -0.22 0.03 -0.06 -0.04 0.93 0.63 3mr1B1 ILE 27 HD13 -0.18 -0.02 -0.02 -0.04 0.88 0.61 3mr1B1 THR 28 H -0.03 0.45 -0.38 -0.55 8.28 7.76 3mr1B1 THR 28 HA 0.15 -0.02 0.21 -0.75 4.39 3.97 3mr1B1 THR 28 HB 0.00 -0.00 0.14 -0.04 4.32 4.42 3mr1B1 THR 28 HG23 0.07 -0.02 0.00 -0.04 1.22 1.23 3mr1B1 ASP 29 H -0.16 0.23 -0.11 -0.55 8.40 7.81 3mr1B1 ASP 29 HA -0.10 0.10 0.34 -0.75 4.63 4.21 3mr1B1 ASP 29 HB2 -0.31 0.06 0.05 -0.04 2.71 2.46 3mr1B1 ASP 29 HB3 -0.21 -0.02 0.08 -0.04 2.70 2.50 3mr1B1 HIS 30 H -0.19 0.41 -0.34 -0.55 8.41 7.75 3mr1B1 HIS 30 HA -0.10 0.08 0.63 -0.75 4.63 4.49 3mr1B1 HIS 30 HB2 -0.22 0.15 0.03 -0.04 3.26 3.17 3mr1B1 HIS 30 HB3 -0.12 -0.12 0.05 -0.04 3.20 2.97 3mr1B1 HIS 30 HD2 -0.71 0.18 0.01 -0.04 6.97 6.41 3mr1B1 HIS 30 HE1 -0.04 -0.03 -0.04 -0.04 7.75 7.59 3mr1B1 VAL 31 H -0.06 0.47 -0.23 -0.55 8.24 7.87 3mr1B1 VAL 31 HA -0.05 -0.04 0.59 -0.75 4.13 3.88 3mr1B1 VAL 31 HB 0.00 0.17 0.18 -0.04 2.12 2.43 3mr1B1 VAL 31 HG13 0.00 -0.05 -0.24 -0.04 0.97 0.64 3mr1B1 VAL 31 HG23 -0.32 0.02 -0.10 -0.04 0.95 0.50 3mr1B1 LYS 32 H -0.01 0.27 0.20 -0.55 8.42 8.32 3mr1B1 LYS 32 HA 0.01 0.01 0.52 -0.75 4.32 4.11 3mr1B1 LYS 32 HB2 0.00 -0.02 0.09 -0.04 1.87 1.90 3mr1B1 LYS 32 HB3 -0.01 0.14 -0.07 -0.04 1.79 1.82 3mr1B1 LYS 32 HG2 -0.01 0.10 -0.45 -0.04 1.46 1.05 3mr1B1 LYS 32 HG3 -0.00 -0.01 -0.14 -0.04 1.46 1.27 3mr1B1 LYS 32 HD2 -0.01 -0.04 -0.05 -0.04 1.69 1.55 3mr1B1 LYS 32 HD3 -0.02 0.01 -0.07 -0.04 1.68 1.56 3mr1B1 LYS 32 HE2 -0.01 0.06 -0.04 -0.04 2.99 2.96 3mr1B1 LYS 32 HE3 0.00 -0.07 -0.03 -0.04 2.99 2.85 3mr1B1 PRO 33 HA 0.01 0.07 0.22 -0.51 4.44 4.22 3mr1B1 PRO 33 HB2 0.01 0.07 0.00 -0.04 2.28 2.32 3mr1B1 PRO 33 HB3 0.01 -0.09 0.06 -0.04 2.02 1.95 3mr1B1 PRO 33 HG2 0.01 0.05 0.07 -0.04 2.03 2.11 3mr1B1 PRO 33 HG3 0.01 -0.02 -0.14 -0.04 2.03 1.84 3mr1B1 PRO 33 HD2 0.01 0.17 0.19 -0.04 3.68 4.01 3mr1B1 PRO 33 HD3 0.02 0.03 0.10 -0.04 3.65 3.75 3mr1B1 ASN 34 H 0.00 0.69 0.24 -0.55 8.53 8.93 3mr1B1 ASN 34 HA 0.00 -0.00 0.37 -0.75 4.76 4.38 3mr1B1 ASN 34 HB2 0.00 0.20 0.12 -0.04 2.88 3.16 3mr1B1 ASN 34 HB3 0.00 -0.05 0.19 -0.04 2.79 2.90 3mr1B1 ASN 34 HD21 0.00 -0.03 0.01 -0.04 7.03 6.97 3mr1B1 ASN 34 HD22 0.00 0.03 0.08 -0.04 7.74 7.81 3mr1B1 VAL 35 H 0.00 0.33 -0.36 -0.55 8.24 7.67 3mr1B1 VAL 35 HA -0.00 0.06 0.75 -0.75 4.13 4.19 3mr1B1 VAL 35 HB -0.01 0.05 0.17 -0.04 2.12 2.30 3mr1B1 VAL 35 HG13 -0.01 0.04 -0.01 -0.04 0.97 0.95 3mr1B1 VAL 35 HG23 0.01 0.07 -0.05 -0.04 0.95 0.94 3mr1B1 THR 36 H -0.01 0.09 0.16 -0.55 8.28 7.97 3mr1B1 THR 36 HA -0.01 0.35 0.76 -0.75 4.39 4.73 3mr1B1 THR 36 HB -0.01 0.13 0.16 -0.04 4.32 4.56 3mr1B1 THR 36 HG23 -0.01 0.05 -0.21 -0.04 1.22 1.01 3mr1B1 THR 37 H -0.01 0.30 0.17 -0.55 8.28 8.19 3mr1B1 THR 37 HA -0.03 0.14 0.59 -0.75 4.39 4.34 3mr1B1 THR 37 HB -0.01 0.02 0.00 -0.04 4.32 4.30 3mr1B1 THR 37 HG23 -0.02 0.05 -0.07 -0.04 1.22 1.14 3mr1B1 ASN 38 H -0.02 0.60 0.05 -0.55 8.53 8.61 3mr1B1 ASN 38 HA -0.02 0.09 0.55 -0.75 4.76 4.62 3mr1B1 ASN 38 HB2 -0.02 0.06 -0.07 -0.04 2.88 2.81 3mr1B1 ASN 38 HB3 -0.02 0.03 -0.16 -0.04 2.79 2.60 3mr1B1 ASN 38 HD21 -0.03 0.07 -0.12 -0.04 7.03 6.91 3mr1B1 ASN 38 HD22 -0.02 0.01 -0.29 -0.04 7.74 7.40 3mr1B1 SER 39 H -0.02 0.16 -0.28 -0.55 8.46 7.78 3mr1B1 SER 39 HA -0.02 0.00 0.46 -0.75 4.49 4.18 3mr1B1 SER 39 HB2 -0.02 0.00 0.14 -0.04 3.95 4.03 3mr1B1 SER 39 HB3 -0.02 0.00 0.02 -0.04 3.93 3.88 3mr1B1 LEU 40 H -0.03 0.33 -0.19 -0.55 8.37 7.93 3mr1B1 LEU 40 HA -0.07 0.10 0.40 -0.75 4.35 4.02 3mr1B1 LEU 40 HB2 -0.05 0.06 0.07 -0.04 1.64 1.68 3mr1B1 LEU 40 HB3 -0.09 0.02 -0.06 -0.04 1.64 1.47 3mr1B1 LEU 40 HG -0.05 0.07 -0.01 -0.04 1.64 1.61 3mr1B1 LEU 40 HD13 -0.10 -0.02 -0.13 -0.04 0.93 0.65 3mr1B1 LEU 40 HD23 -0.08 0.04 -0.18 -0.04 0.89 0.63 3mr1B1 ASN 41 H -0.01 0.55 -0.16 -0.55 8.53 8.36 3mr1B1 ASN 41 HA 0.03 0.03 0.49 -0.75 4.76 4.56 3mr1B1 ASN 41 HB2 0.01 0.03 0.11 -0.04 2.88 3.00 3mr1B1 ASN 41 HB3 -0.01 0.10 0.18 -0.04 2.79 3.02 3mr1B1 ASN 41 HD21 -0.04 -0.00 -0.04 -0.04 7.03 6.91 3mr1B1 ASN 41 HD22 -0.03 0.09 -0.10 -0.04 7.74 7.66 3mr1B1 ASP 42 H 0.00 0.49 -0.15 -0.55 8.40 8.19 3mr1B1 ASP 42 HA 0.05 0.01 0.48 -0.75 4.63 4.42 3mr1B1 ASP 42 HB2 0.01 0.06 0.12 -0.04 2.71 2.86 3mr1B1 ASP 42 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 3mr1B1 LEU 43 H 0.02 0.54 -0.12 -0.55 8.37 8.26 3mr1B1 LEU 43 HA 0.11 0.02 0.50 -0.75 4.35 4.22 3mr1B1 LEU 43 HB2 -0.04 0.07 0.14 -0.04 1.64 1.77 3mr1B1 LEU 43 HB3 0.12 0.00 -0.03 -0.04 1.64 1.69 3mr1B1 LEU 43 HG -0.07 0.02 0.06 -0.04 1.64 1.60 3mr1B1 LEU 43 HD13 -0.50 -0.01 -0.07 -0.04 0.93 0.31 3mr1B1 LEU 43 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.75 3mr1B1 CYS 44 H 0.10 0.54 -0.18 -0.55 8.50 8.41 3mr1B1 CYS 44 HA 0.18 0.05 0.39 -0.75 4.58 4.45 3mr1B1 CYS 44 HB2 0.08 0.06 0.12 -0.04 2.97 3.18 3mr1B1 CYS 44 HB3 0.08 -0.04 -0.08 -0.04 2.97 2.89 3mr1B1 HIS 45 H 0.17 0.66 -0.05 -0.55 8.41 8.64 3mr1B1 HIS 45 HA 0.03 0.02 0.43 -0.75 4.63 4.36 3mr1B1 HIS 45 HB2 0.02 -0.05 0.12 -0.04 3.26 3.32 3mr1B1 HIS 45 HB3 0.02 0.06 0.18 -0.04 3.20 3.42 3mr1B1 HIS 45 HD2 0.01 0.01 -0.20 -0.04 6.97 6.75 3mr1B1 HIS 45 HE1 0.00 0.03 0.02 -0.04 7.75 7.76 3mr1B1 ASN 46 H 0.15 0.56 -0.15 -0.55 8.53 8.54 3mr1B1 ASN 46 HA -0.02 -0.00 0.46 -0.75 4.76 4.44 3mr1B1 ASN 46 HB2 0.08 0.14 0.12 -0.04 2.88 3.18 3mr1B1 ASN 46 HB3 0.03 -0.04 0.03 -0.04 2.79 2.78 3mr1B1 ASN 46 HD21 0.07 -0.08 -0.00 -0.04 7.03 6.98 3mr1B1 ASN 46 HD22 0.07 0.03 -0.03 -0.04 7.74 7.77 3mr1B1 PHE 47 H 0.11 0.43 -0.25 -0.55 8.34 8.08 3mr1B1 PHE 47 HA -0.19 0.01 0.45 -0.75 4.62 4.13 3mr1B1 PHE 47 HB2 -0.67 0.09 0.12 -0.04 3.15 2.65 3mr1B1 PHE 47 HB3 -0.23 0.08 0.18 -0.04 3.06 3.05 3mr1B1 PHE 47 HD2 -0.69 -0.00 -0.10 -0.04 7.28 6.45 3mr1B1 PHE 47 HE2 -0.23 -0.01 -0.13 -0.04 7.38 6.97 3mr1B1 PHE 47 HZ -0.07 -0.03 -0.12 -0.04 7.32 7.06 3mr1B1 ILE 48 H 0.06 0.64 -0.10 -0.55 8.25 8.31 3mr1B1 ILE 48 HA -0.08 0.00 0.29 -0.75 4.18 3.64 3mr1B1 ILE 48 HB -0.10 0.12 0.11 -0.04 1.89 1.97 3mr1B1 ILE 48 HG12 0.02 -0.07 -0.08 -0.04 1.49 1.33 3mr1B1 ILE 48 HG13 0.13 0.06 0.04 -0.04 1.21 1.39 3mr1B1 ILE 48 HG23 -0.09 0.01 -0.43 -0.04 0.93 0.37 3mr1B1 ILE 48 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 3mr1B1 THR 49 H -0.21 0.55 -0.04 -0.55 8.28 8.03 3mr1B1 THR 49 HA -0.13 0.27 0.50 -0.75 4.39 4.29 3mr1B1 THR 49 HB -0.11 -0.07 0.10 -0.04 4.32 4.20 3mr1B1 THR 49 HG23 -0.41 0.06 0.11 -0.04 1.22 0.93 3mr1B1 SER 50 H -0.13 0.60 -0.18 -0.55 8.46 8.20 3mr1B1 SER 50 HA -0.13 0.01 0.58 -0.75 4.49 4.19 3mr1B1 SER 50 HB2 -0.19 -0.10 0.16 -0.04 3.95 3.78 3mr1B1 SER 50 HB3 -0.12 -0.01 0.15 -0.04 3.93 3.90 3mr1B1 HIS 51 H -0.07 0.36 -0.58 -0.55 8.41 7.57 3mr1B1 HIS 51 HA -0.19 0.12 0.83 -0.75 4.63 4.65 3mr1B1 HIS 51 HB2 -0.24 0.15 0.10 -0.04 3.26 3.23 3mr1B1 HIS 51 HB3 -0.17 -0.09 0.17 -0.04 3.20 3.06 3mr1B1 HIS 51 HD2 -0.17 -0.05 0.01 -0.04 6.97 6.72 3mr1B1 HIS 51 HE1 -1.69 -0.05 -0.06 -0.04 7.75 5.90 3mr1B1 ASN 52 H -0.09 0.42 -0.30 -0.55 8.53 8.01 3mr1B1 ASN 52 HA -0.06 0.07 0.36 -0.75 4.76 4.37 3mr1B1 ASN 52 HB2 -0.06 -0.02 -0.07 -0.04 2.88 2.70 3mr1B1 ASN 52 HB3 -0.04 0.08 0.06 -0.04 2.79 2.85 3mr1B1 ASN 52 HD21 -0.02 -0.06 0.07 -0.04 7.03 6.98 3mr1B1 ASN 52 HD22 -0.03 0.01 0.09 -0.04 7.74 7.76 3mr1B1 ALA 53 H -0.07 0.35 -0.05 -0.55 8.40 8.09 3mr1B1 ALA 53 HA -0.08 0.16 0.98 -0.75 4.34 4.65 3mr1B1 ALA 53 HB3 -0.08 -0.01 -0.07 -0.04 1.41 1.21 3mr1B1 ILE 54 H -0.12 0.43 0.32 -0.55 8.25 8.33 3mr1B1 ILE 54 HA -0.09 0.22 0.83 -0.75 4.18 4.39 3mr1B1 ILE 54 HB -0.14 -0.09 0.10 -0.04 1.89 1.72 3mr1B1 ILE 54 HG12 -0.04 0.04 -0.07 -0.04 1.49 1.38 3mr1B1 ILE 54 HG13 -0.07 -0.02 -0.24 -0.04 1.21 0.83 3mr1B1 ILE 54 HG23 -0.04 -0.00 -0.27 -0.04 0.93 0.57 3mr1B1 ILE 54 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.70 3mr1B1 PRO 55 HA -0.06 0.20 0.90 -0.51 4.44 4.97 3mr1B1 PRO 55 HB2 0.08 0.00 0.20 -0.04 2.28 2.52 3mr1B1 PRO 55 HB3 0.03 0.03 0.18 -0.04 2.02 2.22 3mr1B1 PRO 55 HG2 0.13 0.01 0.19 -0.04 2.03 2.32 3mr1B1 PRO 55 HG3 0.17 0.01 0.14 -0.04 2.03 2.30 3mr1B1 PRO 55 HD2 -0.02 0.10 0.24 -0.04 3.68 3.95 3mr1B1 PRO 55 HD3 -0.16 0.18 0.14 -0.04 3.65 3.76 3mr1B1 ALA 56 H -0.16 0.50 0.21 -0.55 8.40 8.41 3mr1B1 ALA 56 HA -0.06 0.04 0.18 -0.75 4.34 3.75 3mr1B1 ALA 56 HB3 -0.50 -0.02 -0.09 -0.04 1.41 0.76 3mr1B1 PRO 57 HA 0.13 0.02 0.28 -0.51 4.44 4.36 3mr1B1 PRO 57 HB2 0.05 0.10 -0.31 -0.04 2.28 2.08 3mr1B1 PRO 57 HB3 -0.36 -0.04 -0.12 -0.04 2.02 1.46 3mr1B1 PRO 57 HG2 -0.02 0.08 -0.08 -0.04 2.03 1.97 3mr1B1 PRO 57 HG3 0.01 -0.04 -0.07 -0.04 2.03 1.89 3mr1B1 PRO 57 HD2 0.01 0.21 -0.04 -0.04 3.68 3.82 3mr1B1 PRO 57 HD3 -0.09 0.08 0.21 -0.04 3.65 3.81 3mr1B1 LEU 58 H 0.11 0.27 -0.35 -0.55 8.37 7.85 3mr1B1 LEU 58 HA 0.15 0.16 0.35 -0.75 4.35 4.25 3mr1B1 LEU 58 HB2 0.13 -0.10 0.01 -0.04 1.64 1.64 3mr1B1 LEU 58 HB3 0.11 0.10 0.11 -0.04 1.64 1.91 3mr1B1 LEU 58 HG 0.07 0.01 -0.27 -0.04 1.64 1.40 3mr1B1 LEU 58 HD13 0.01 -0.03 -0.23 -0.04 0.93 0.64 3mr1B1 LEU 58 HD23 0.10 -0.03 -0.04 -0.04 0.89 0.89 3mr1B1 ASN 59 H 0.12 0.56 0.26 -0.55 8.53 8.93 3mr1B1 ASN 59 HA 0.11 0.12 0.15 -0.75 4.76 4.38 3mr1B1 ASN 59 HB2 0.07 -0.04 -0.14 -0.04 2.88 2.72 3mr1B1 ASN 59 HB3 0.10 0.08 0.16 -0.04 2.79 3.09 3mr1B1 ASN 59 HD21 0.05 -0.04 0.02 -0.04 7.03 7.02 3mr1B1 ASN 59 HD22 0.06 0.02 0.02 -0.04 7.74 7.80 3mr1B1 TYR 60 H 0.29 0.66 -0.38 -0.55 8.29 8.31 3mr1B1 TYR 60 HA 0.17 0.02 0.48 -0.75 4.56 4.47 3mr1B1 TYR 60 HB2 0.22 0.34 0.03 -0.04 3.06 3.61 3mr1B1 TYR 60 HB3 0.07 -0.02 0.13 -0.04 2.98 3.12 3mr1B1 TYR 60 HD2 0.18 0.03 -0.08 -0.04 7.15 7.24 3mr1B1 TYR 60 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.74 3mr1B1 LYS 61 H -0.22 0.15 0.19 -0.55 8.42 7.98 3mr1B1 LYS 61 HA -0.04 0.01 0.30 -0.75 4.32 3.84 3mr1B1 LYS 61 HB2 0.20 0.10 -0.07 -0.04 1.87 2.06 3mr1B1 LYS 61 HB3 0.03 0.01 0.23 -0.04 1.79 2.02 3mr1B1 LYS 61 HG2 -0.19 0.00 0.07 -0.04 1.46 1.29 3mr1B1 LYS 61 HG3 -0.67 -0.04 -0.00 -0.04 1.46 0.70 3mr1B1 LYS 61 HD2 -0.15 0.02 -0.05 -0.04 1.69 1.47 3mr1B1 LYS 61 HD3 -0.17 0.01 0.01 -0.04 1.68 1.48 3mr1B1 LYS 61 HE2 -0.15 -0.01 -0.00 -0.04 2.99 2.79 3mr1B1 LYS 61 HE3 -0.23 -0.02 -0.03 -0.04 2.99 2.68 3mr1B1 GLY 62 H 0.13 0.36 -0.55 -0.55 8.43 7.83 3mr1B1 GLY 62 HA2 0.12 -0.02 0.20 -0.51 4.01 3.81 3mr1B1 GLY 62 HA3 0.21 0.12 0.57 -0.51 4.01 4.40 3mr1B1 PHE 63 H 0.35 0.59 -0.50 -0.55 8.34 8.23 3mr1B1 PHE 63 HA -0.43 0.05 0.39 -0.75 4.62 3.88 3mr1B1 PHE 63 HB2 -1.09 0.10 0.12 -0.04 3.15 2.23 3mr1B1 PHE 63 HB3 -0.27 0.19 0.20 -0.04 3.06 3.14 3mr1B1 PHE 63 HD2 -1.42 0.15 -0.12 -0.04 7.28 5.85 3mr1B1 PHE 63 HE2 -0.25 0.09 -0.25 -0.04 7.38 6.94 3mr1B1 PHE 63 HZ -0.15 0.10 0.02 -0.04 7.32 7.24 3mr1B1 PRO 64 HA -0.12 0.14 0.39 -0.51 4.44 4.33 3mr1B1 PRO 64 HB2 -0.18 -0.04 0.13 -0.04 2.28 2.15 3mr1B1 PRO 64 HB3 -0.13 0.06 0.13 -0.04 2.02 2.04 3mr1B1 PRO 64 HG2 -0.48 -0.02 0.01 -0.04 2.03 1.51 3mr1B1 PRO 64 HG3 -0.24 0.02 0.09 -0.04 2.03 1.85 3mr1B1 PRO 64 HD2 -1.62 0.04 0.17 -0.04 3.68 2.23 3mr1B1 PRO 64 HD3 -0.40 0.20 0.22 -0.04 3.65 3.63 3mr1B1 LYS 65 H -0.45 0.19 -0.32 -0.55 8.42 7.29 3mr1B1 LYS 65 HA -0.07 0.16 0.77 -0.75 4.32 4.43 3mr1B1 LYS 65 HB2 -0.17 0.11 0.06 -0.04 1.87 1.84 3mr1B1 LYS 65 HB3 -0.00 -0.19 0.19 -0.04 1.79 1.74 3mr1B1 LYS 65 HG2 -0.28 -0.03 -0.38 -0.04 1.46 0.72 3mr1B1 LYS 65 HG3 -0.15 0.02 -0.01 -0.04 1.46 1.27 3mr1B1 LYS 65 HD2 -0.07 -0.12 0.03 -0.04 1.69 1.49 3mr1B1 LYS 65 HD3 -0.10 0.15 0.17 -0.04 1.68 1.86 3mr1B1 LYS 65 HE2 -0.08 -0.06 0.00 -0.04 2.99 2.82 3mr1B1 LYS 65 HE3 -0.11 0.09 -0.02 -0.04 2.99 2.91 3mr1B1 SER 66 H 0.07 0.08 0.15 -0.55 8.46 8.21 3mr1B1 SER 66 HA 0.14 0.15 0.56 -0.75 4.49 4.59 3mr1B1 SER 66 HB2 0.15 0.00 0.06 -0.04 3.95 4.12 3mr1B1 SER 66 HB3 0.20 0.01 0.11 -0.04 3.93 4.21 3mr1B1 ILE 67 H 0.15 0.07 0.05 -0.55 8.25 7.97 3mr1B1 ILE 67 HA 0.04 0.22 0.69 -0.75 4.18 4.38 3mr1B1 ILE 67 HB 0.03 0.15 0.09 -0.04 1.89 2.12 3mr1B1 ILE 67 HG12 0.05 -0.16 -0.02 -0.04 1.49 1.32 3mr1B1 ILE 67 HG13 0.05 -0.00 -0.42 -0.04 1.21 0.79 3mr1B1 ILE 67 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.77 3mr1B1 ILE 67 HD13 -0.01 0.01 -0.23 -0.04 0.88 0.62 3mr1B1 CYS 68 H 0.01 0.43 0.23 -0.55 8.50 8.62 3mr1B1 CYS 68 HA 0.21 0.34 0.85 -0.75 4.58 5.22 3mr1B1 CYS 68 HB2 0.01 -0.06 0.04 -0.04 2.97 2.92 3mr1B1 CYS 68 HB3 0.06 -0.12 -0.06 -0.04 2.97 2.82 3mr1B1 THR 69 H 0.09 0.52 -0.08 -0.55 8.28 8.25 3mr1B1 THR 69 HA 0.00 0.42 0.92 -0.75 4.39 4.98 3mr1B1 THR 69 HB -0.01 -0.01 -0.12 -0.04 4.32 4.14 3mr1B1 THR 69 HG23 -0.02 0.00 -0.23 -0.04 1.22 0.93 3mr1B1 SER 70 H -0.01 0.65 0.18 -0.55 8.46 8.74 3mr1B1 SER 70 HA -0.01 0.07 0.79 -0.75 4.49 4.58 3mr1B1 SER 70 HB2 -0.03 0.03 0.03 -0.04 3.95 3.94 3mr1B1 SER 70 HB3 -0.04 0.24 -0.39 -0.04 3.93 3.70 3mr1B1 ILE 71 H -0.04 0.13 0.13 -0.55 8.25 7.93 3mr1B1 ILE 71 HA -0.00 0.29 0.98 -0.75 4.18 4.69 3mr1B1 ILE 71 HB -0.02 -0.05 0.13 -0.04 1.89 1.91 3mr1B1 ILE 71 HG12 0.00 0.04 -0.10 -0.04 1.49 1.39 3mr1B1 ILE 71 HG13 -0.01 -0.08 -0.31 -0.04 1.21 0.78 3mr1B1 ILE 71 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.83 3mr1B1 ILE 71 HD13 -0.00 -0.00 -0.08 -0.04 0.88 0.75 3mr1B1 ASN 72 H 0.02 0.54 0.32 -0.55 8.53 8.86 3mr1B1 ASN 72 HA 0.04 0.01 0.47 -0.75 4.76 4.53 3mr1B1 ASN 72 HB2 0.10 0.06 -0.12 -0.04 2.88 2.88 3mr1B1 ASN 72 HB3 0.12 0.01 0.18 -0.04 2.79 3.06 3mr1B1 ASN 72 HD21 0.04 0.01 0.04 -0.04 7.03 7.08 3mr1B1 ASN 72 HD22 0.07 0.02 -0.01 -0.04 7.74 7.78 3mr1B1 HIS 73 H 0.26 0.11 0.20 -0.55 8.41 8.44 3mr1B1 HIS 73 HA 0.01 0.16 0.56 -0.75 4.63 4.60 3mr1B1 HIS 73 HB2 0.01 -0.09 0.04 -0.04 3.26 3.19 3mr1B1 HIS 73 HB3 0.01 0.10 -0.08 -0.04 3.20 3.19 3mr1B1 HIS 73 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.90 3mr1B1 HIS 73 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 3mr1B1 VAL 74 H -0.23 0.50 -0.28 -0.55 8.24 7.68 3mr1B1 VAL 74 HA -0.18 0.06 0.75 -0.75 4.13 4.01 3mr1B1 VAL 74 HB -0.10 -0.10 0.00 -0.04 2.12 1.88 3mr1B1 VAL 74 HG13 -0.05 0.00 -0.15 -0.04 0.97 0.73 3mr1B1 VAL 74 HG23 -0.22 0.01 0.05 -0.04 0.95 0.74 3mr1B1 VAL 75 H -0.08 0.66 0.27 -0.55 8.24 8.55 3mr1B1 VAL 75 HA -0.04 0.12 0.20 -0.75 4.13 3.66 3mr1B1 VAL 75 HB -0.09 -0.05 -0.17 -0.04 2.12 1.76 3mr1B1 VAL 75 HG13 -0.04 -0.01 -0.28 -0.04 0.97 0.59 3mr1B1 VAL 75 HG23 0.00 -0.01 -0.28 -0.04 0.95 0.63 3mr1B1 CYS 76 H -0.14 0.30 0.13 -0.55 8.50 8.25 3mr1B1 CYS 76 HA -0.12 0.09 0.28 -0.75 4.58 4.08 3mr1B1 CYS 76 HB2 -0.47 -0.03 0.01 -0.04 2.97 2.45 3mr1B1 CYS 76 HB3 -0.23 0.21 -0.17 -0.04 2.97 2.74 3mr1B1 HIS 77 H -0.01 0.18 -0.00 -0.55 8.41 8.03 3mr1B1 HIS 77 HA -0.03 0.06 0.21 -0.75 4.63 4.11 3mr1B1 HIS 77 HB2 0.15 0.25 -0.17 -0.04 3.26 3.44 3mr1B1 HIS 77 HB3 0.35 0.01 0.05 -0.04 3.20 3.56 3mr1B1 HIS 77 HD2 -0.05 -0.02 -0.04 -0.04 6.97 6.82 3mr1B1 HIS 77 HE1 0.14 0.01 -0.08 -0.04 7.75 7.77 3mr1B1 GLY 78 H 0.07 -0.03 -0.50 -0.55 8.43 7.42 3mr1B1 GLY 78 HA2 0.11 -0.02 0.43 -0.51 4.01 4.02 3mr1B1 GLY 78 HA3 0.06 0.21 0.22 -0.51 4.01 3.99 3mr1B1 ILE 79 H 0.06 0.09 0.17 -0.55 8.25 8.02 3mr1B1 ILE 79 HA 0.04 0.24 0.82 -0.75 4.18 4.52 3mr1B1 ILE 79 HB -0.05 -0.09 0.14 -0.04 1.89 1.85 3mr1B1 ILE 79 HG12 -0.46 0.08 -0.03 -0.04 1.49 1.04 3mr1B1 ILE 79 HG13 0.12 -0.02 -0.04 -0.04 1.21 1.23 3mr1B1 ILE 79 HG23 -0.32 0.07 -0.06 -0.04 0.93 0.58 3mr1B1 ILE 79 HD13 0.04 -0.01 0.04 -0.04 0.88 0.91 3mr1B1 PRO 80 HA -0.01 -0.07 0.28 -0.51 4.44 4.14 3mr1B1 PRO 80 HB2 -0.04 0.02 -0.04 -0.04 2.28 2.18 3mr1B1 PRO 80 HB3 -0.01 0.06 -0.36 -0.04 2.02 1.67 3mr1B1 PRO 80 HG2 0.03 -0.04 0.06 -0.04 2.03 2.04 3mr1B1 PRO 80 HG3 0.03 0.02 -0.10 -0.04 2.03 1.94 3mr1B1 PRO 80 HD2 -0.06 0.09 0.23 -0.04 3.68 3.90 3mr1B1 PRO 80 HD3 0.13 0.23 0.24 -0.04 3.65 4.21 3mr1B1 ASN 81 H -0.02 0.03 0.21 -0.55 8.53 8.21 3mr1B1 ASN 81 HA -0.03 0.23 0.63 -0.75 4.76 4.84 3mr1B1 ASN 81 HB2 -0.01 -0.13 0.21 -0.04 2.88 2.91 3mr1B1 ASN 81 HB3 -0.02 0.25 -0.08 -0.04 2.79 2.90 3mr1B1 ASN 81 HD21 0.00 -0.02 0.00 -0.04 7.03 6.97 3mr1B1 ASN 81 HD22 -0.00 0.10 -0.00 -0.04 7.74 7.80 3mr1B1 ASP 82 H -0.01 0.22 0.16 -0.55 8.40 8.22 3mr1B1 ASP 82 HA -0.01 0.07 0.57 -0.75 4.63 4.51 3mr1B1 ASP 82 HB2 -0.01 0.05 0.15 -0.04 2.71 2.87 3mr1B1 ASP 82 HB3 -0.01 0.02 0.07 -0.04 2.70 2.73 3mr1B1 LYS 83 H -0.00 -0.02 -0.24 -0.55 8.42 7.59 3mr1B1 LYS 83 HA 0.00 0.16 0.45 -0.75 4.32 4.17 3mr1B1 LYS 83 HB2 0.00 -0.09 0.04 -0.04 1.87 1.78 3mr1B1 LYS 83 HB3 0.01 0.14 -0.02 -0.04 1.79 1.87 3mr1B1 LYS 83 HG2 0.01 0.07 0.01 -0.04 1.46 1.50 3mr1B1 LYS 83 HG3 0.00 -0.13 0.03 -0.04 1.46 1.32 3mr1B1 LYS 83 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 3mr1B1 LYS 83 HD3 0.02 0.05 -0.00 -0.04 1.68 1.70 3mr1B1 LYS 83 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 3mr1B1 LYS 83 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 3mr1B1 PRO 84 HA -0.00 0.10 0.37 -0.51 4.44 4.40 3mr1B1 PRO 84 HB2 0.00 0.01 -0.00 -0.04 2.28 2.25 3mr1B1 PRO 84 HB3 0.00 0.05 0.05 -0.04 2.02 2.08 3mr1B1 PRO 84 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 3mr1B1 PRO 84 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 3mr1B1 PRO 84 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 3mr1B1 PRO 84 HD3 0.00 0.13 0.28 -0.04 3.65 4.02 3mr1B1 LEU 85 H -0.00 0.62 0.22 -0.55 8.37 8.66 3mr1B1 LEU 85 HA 0.01 0.03 0.58 -0.75 4.35 4.21 3mr1B1 LEU 85 HB2 0.00 0.06 0.08 -0.04 1.64 1.74 3mr1B1 LEU 85 HB3 0.01 -0.02 -0.08 -0.04 1.64 1.51 3mr1B1 LEU 85 HG -0.01 0.06 0.03 -0.04 1.64 1.68 3mr1B1 LEU 85 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.73 3mr1B1 LEU 85 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 3mr1B1 LYS 86 H 0.02 0.15 0.14 -0.55 8.42 8.17 3mr1B1 LYS 86 HA 0.01 0.13 0.90 -0.75 4.32 4.60 3mr1B1 LYS 86 HB2 0.02 -0.01 -0.00 -0.04 1.87 1.83 3mr1B1 LYS 86 HB3 0.01 0.04 0.06 -0.04 1.79 1.87 3mr1B1 LYS 86 HG2 0.01 0.05 -0.14 -0.04 1.46 1.34 3mr1B1 LYS 86 HG3 0.01 0.02 -0.10 -0.04 1.46 1.36 3mr1B1 LYS 86 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 3mr1B1 LYS 86 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 3mr1B1 LYS 86 HE2 0.01 0.07 -0.02 -0.04 2.99 3.01 3mr1B1 LYS 86 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 3mr1B1 ASN 87 H 0.01 0.12 0.14 -0.55 8.53 8.25 3mr1B1 ASN 87 HA 0.01 0.06 0.41 -0.75 4.76 4.49 3mr1B1 ASN 87 HB2 0.00 -0.00 0.19 -0.04 2.88 3.03 3mr1B1 ASN 87 HB3 0.00 0.01 0.17 -0.04 2.79 2.93 3mr1B1 ASN 87 HD21 -0.00 -0.00 0.05 -0.04 7.03 7.03 3mr1B1 ASN 87 HD22 -0.00 -0.00 0.03 -0.04 7.74 7.72 3mr1B1 GLY 88 H 0.01 0.74 0.31 -0.55 8.43 8.95 3mr1B1 GLY 88 HA2 -0.01 0.12 0.39 -0.51 4.01 3.99 3mr1B1 GLY 88 HA3 -0.00 0.07 0.75 -0.51 4.01 4.31 3mr1B1 ASP 89 H 0.02 0.50 -0.08 -0.55 8.40 8.29 3mr1B1 ASP 89 HA 0.03 0.01 0.52 -0.75 4.63 4.44 3mr1B1 ASP 89 HB2 0.03 0.02 0.07 -0.04 2.71 2.80 3mr1B1 ASP 89 HB3 0.03 0.04 0.03 -0.04 2.70 2.76 3mr1B1 ILE 90 H 0.05 0.10 0.31 -0.55 8.25 8.16 3mr1B1 ILE 90 HA 0.11 0.34 0.83 -0.75 4.18 4.71 3mr1B1 ILE 90 HB 0.09 0.04 0.10 -0.04 1.89 2.07 3mr1B1 ILE 90 HG12 0.05 -0.12 0.20 -0.04 1.49 1.57 3mr1B1 ILE 90 HG13 0.03 0.04 -0.02 -0.04 1.21 1.22 3mr1B1 ILE 90 HG23 0.12 0.01 -0.09 -0.04 0.93 0.92 3mr1B1 ILE 90 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.85 3mr1B1 VAL 91 H 0.08 0.53 0.29 -0.55 8.24 8.60 3mr1B1 VAL 91 HA 0.01 0.28 0.97 -0.75 4.13 4.64 3mr1B1 VAL 91 HB 0.01 -0.05 -0.25 -0.04 2.12 1.79 3mr1B1 VAL 91 HG13 0.01 0.02 -0.17 -0.04 0.97 0.79 3mr1B1 VAL 91 HG23 -0.02 -0.00 -0.34 -0.04 0.95 0.55 3mr1B1 ASN 92 H -0.01 0.68 0.33 -0.55 8.53 8.98 3mr1B1 ASN 92 HA -0.01 0.33 1.03 -0.75 4.76 5.35 3mr1B1 ASN 92 HB2 -0.09 0.00 0.08 -0.04 2.88 2.84 3mr1B1 ASN 92 HB3 -0.04 -0.09 0.15 -0.04 2.79 2.76 3mr1B1 ASN 92 HD21 -0.11 -0.12 -0.35 -0.04 7.03 6.40 3mr1B1 ASN 92 HD22 -0.22 0.20 -0.13 -0.04 7.74 7.55 3mr1B1 ILE 93 H 0.15 0.57 0.28 -0.55 8.25 8.70 3mr1B1 ILE 93 HA -0.02 0.25 1.05 -0.75 4.18 4.72 3mr1B1 ILE 93 HB -0.05 0.02 0.11 -0.04 1.89 1.94 3mr1B1 ILE 93 HG12 -0.15 -0.02 -0.11 -0.04 1.49 1.18 3mr1B1 ILE 93 HG13 -0.24 -0.03 -0.32 -0.04 1.21 0.58 3mr1B1 ILE 93 HG23 -0.06 0.00 -0.18 -0.04 0.93 0.65 3mr1B1 ILE 93 HD13 -0.62 0.00 -0.13 -0.04 0.88 0.09 3mr1B1 ASP 94 H 0.02 0.57 0.22 -0.55 8.40 8.65 3mr1B1 ASP 94 HA 0.04 0.20 0.97 -0.75 4.63 5.09 3mr1B1 ASP 94 HB2 0.03 -0.04 -0.15 -0.04 2.71 2.50 3mr1B1 ASP 94 HB3 0.03 -0.10 0.09 -0.04 2.70 2.68 3mr1B1 VAL 95 H 0.05 0.82 0.42 -0.55 8.24 8.99 3mr1B1 VAL 95 HA 0.02 0.12 0.92 -0.75 4.13 4.44 3mr1B1 VAL 95 HB 0.04 0.08 0.12 -0.04 2.12 2.31 3mr1B1 VAL 95 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.82 3mr1B1 VAL 95 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.74 3mr1B1 THR 96 H -0.02 0.28 0.23 -0.55 8.28 8.22 3mr1B1 THR 96 HA -0.04 0.41 0.70 -0.75 4.39 4.70 3mr1B1 THR 96 HB -0.26 -0.07 0.10 -0.04 4.32 4.04 3mr1B1 THR 96 HG23 -0.57 -0.00 -0.20 -0.04 1.22 0.40 3mr1B1 VAL 97 H -0.08 0.53 0.31 -0.55 8.24 8.44 3mr1B1 VAL 97 HA -0.14 0.28 1.16 -0.75 4.13 4.67 3mr1B1 VAL 97 HB -0.10 0.04 0.00 -0.04 2.12 2.02 3mr1B1 VAL 97 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.74 3mr1B1 VAL 97 HG23 -0.07 -0.01 -0.02 -0.04 0.95 0.81 3mr1B1 ILE 98 H -0.21 0.61 0.32 -0.55 8.25 8.41 3mr1B1 ILE 98 HA -0.45 0.35 0.80 -0.75 4.18 4.12 3mr1B1 ILE 98 HB -0.28 -0.07 0.14 -0.04 1.89 1.64 3mr1B1 ILE 98 HG12 -1.64 0.03 -0.23 -0.04 1.49 -0.40 3mr1B1 ILE 98 HG13 -0.49 -0.03 -0.28 -0.04 1.21 0.36 3mr1B1 ILE 98 HG23 -0.48 -0.04 -0.26 -0.04 0.93 0.11 3mr1B1 ILE 98 HD13 -0.22 0.01 -0.15 -0.04 0.88 0.47 3mr1B1 LEU 99 H -0.10 0.80 0.20 -0.55 8.37 8.73 3mr1B1 LEU 99 HA -0.06 0.21 0.98 -0.75 4.35 4.72 3mr1B1 LEU 99 HB2 -0.06 0.01 -0.08 -0.04 1.64 1.47 3mr1B1 LEU 99 HB3 -0.03 -0.01 0.09 -0.04 1.64 1.65 3mr1B1 LEU 99 HG -0.01 -0.03 -0.24 -0.04 1.64 1.32 3mr1B1 LEU 99 HD13 -0.03 0.02 0.00 -0.04 0.93 0.88 3mr1B1 LEU 99 HD23 -0.04 -0.02 -0.21 -0.04 0.89 0.58 3mr1B1 ASP 100 H -0.01 0.30 0.17 -0.55 8.40 8.31 3mr1B1 ASP 100 HA 0.02 0.06 0.33 -0.75 4.63 4.29 3mr1B1 ASP 100 HB2 0.05 0.02 0.02 -0.04 2.71 2.76 3mr1B1 ASP 100 HB3 0.18 0.09 0.19 -0.04 2.70 3.12 3mr1B1 GLY 101 H -0.07 0.07 -0.45 -0.55 8.43 7.42 3mr1B1 GLY 101 HA2 -0.16 0.00 0.17 -0.51 4.01 3.52 3mr1B1 GLY 101 HA3 -0.16 0.10 0.39 -0.51 4.01 3.83 3mr1B1 TRP 102 H 0.12 0.36 -0.38 -0.55 7.97 7.51 3mr1B1 TRP 102 HA 0.05 0.24 0.85 -0.75 4.62 5.01 3mr1B1 TRP 102 HB2 -0.11 0.16 0.01 -0.04 3.23 3.26 3mr1B1 TRP 102 HB3 -0.12 -0.02 -0.14 -0.04 3.23 2.91 3mr1B1 TRP 102 HD1 -0.04 0.19 -0.09 -0.04 7.22 7.24 3mr1B1 TRP 102 HE1 0.01 -0.02 -0.02 -0.04 10.20 10.13 3mr1B1 TRP 102 HE3 -0.05 0.07 -0.16 -0.04 7.59 7.41 3mr1B1 TRP 102 HZ2 0.07 -0.02 -0.01 -0.04 7.44 7.43 3mr1B1 TRP 102 HZ3 0.03 -0.01 0.02 -0.04 7.13 7.13 3mr1B1 TRP 102 HH2 0.20 -0.04 0.02 -0.04 7.19 7.32 3mr1B1 TYR 103 H 0.38 0.57 0.27 -0.55 8.29 8.96 3mr1B1 TYR 103 HA -0.09 0.35 0.82 -0.75 4.56 4.89 3mr1B1 TYR 103 HB2 -0.01 0.01 0.09 -0.04 3.06 3.10 3mr1B1 TYR 103 HB3 -0.17 -0.02 -0.12 -0.04 2.98 2.63 3mr1B1 TYR 103 HD2 -0.42 0.13 -0.18 -0.04 7.15 6.64 3mr1B1 TYR 103 HE2 -0.24 0.15 -0.24 -0.04 6.85 6.48 3mr1B1 GLY 104 H -0.05 0.62 0.32 -0.55 8.43 8.77 3mr1B1 GLY 104 HA2 0.02 0.11 0.81 -0.51 4.01 4.44 3mr1B1 GLY 104 HA3 -0.01 0.04 0.05 -0.51 4.01 3.59 3mr1B1 ASP 105 H 0.07 0.18 0.10 -0.55 8.40 8.20 3mr1B1 ASP 105 HA 0.07 0.33 1.02 -0.75 4.63 5.29 3mr1B1 ASP 105 HB2 0.15 -0.00 -0.22 -0.04 2.71 2.60 3mr1B1 ASP 105 HB3 0.15 -0.03 0.03 -0.04 2.70 2.81 3mr1B1 THR 106 H 0.08 0.72 0.36 -0.55 8.28 8.90 3mr1B1 THR 106 HA 0.07 0.11 0.62 -0.75 4.39 4.43 3mr1B1 THR 106 HB 0.14 -0.09 -0.21 -0.04 4.32 4.11 3mr1B1 THR 106 HG23 0.08 -0.02 -0.21 -0.04 1.22 1.03 3mr1B1 SER 107 H 0.01 0.44 0.41 -0.55 8.46 8.78 3mr1B1 SER 107 HA 0.03 0.32 0.90 -0.75 4.49 4.99 3mr1B1 SER 107 HB2 -0.01 0.05 -0.14 -0.04 3.95 3.81 3mr1B1 SER 107 HB3 0.03 -0.07 -0.18 -0.04 3.93 3.68 3mr1B1 ARG 108 H -0.01 0.49 0.36 -0.55 8.46 8.75 3mr1B1 ARG 108 HA -0.47 0.08 0.90 -0.75 4.34 4.08 3mr1B1 ARG 108 HB2 -0.02 -0.05 -0.12 -0.04 1.90 1.67 3mr1B1 ARG 108 HB3 -0.35 0.04 0.01 -0.04 1.80 1.46 3mr1B1 ARG 108 HG2 -0.15 0.06 0.15 -0.04 1.67 1.69 3mr1B1 ARG 108 HG3 0.13 0.01 0.14 -0.04 1.67 1.91 3mr1B1 ARG 108 HD2 -0.24 0.02 -0.04 -0.04 3.22 2.93 3mr1B1 ARG 108 HD3 -0.14 -0.01 0.01 -0.04 3.22 3.04 3mr1B1 MET 109 H -1.36 0.11 0.25 -0.55 8.47 6.92 3mr1B1 MET 109 HA -0.21 0.19 0.94 -0.75 4.52 4.69 3mr1B1 MET 109 HB2 -0.29 -0.02 0.11 -0.04 2.15 1.90 3mr1B1 MET 109 HB3 -0.14 -0.03 0.03 -0.04 2.03 1.86 3mr1B1 MET 109 HG2 -1.07 0.15 0.06 -0.04 2.63 1.73 3mr1B1 MET 109 HG3 -0.13 -0.05 0.03 -0.04 2.56 2.36 3mr1B1 MET 109 HE3 -0.02 0.02 -0.06 -0.04 2.10 1.99 3mr1B1 TYR 110 H 0.08 0.43 0.36 -0.55 8.29 8.61 3mr1B1 TYR 110 HA -0.18 0.16 0.89 -0.75 4.56 4.67 3mr1B1 TYR 110 HB2 -0.05 -0.06 0.02 -0.04 3.06 2.93 3mr1B1 TYR 110 HB3 -0.05 0.12 -0.04 -0.04 2.98 2.97 3mr1B1 TYR 110 HD2 -0.09 0.08 -0.06 -0.04 7.15 7.04 3mr1B1 TYR 110 HE2 -0.08 0.01 0.02 -0.04 6.85 6.75 3mr1B1 TYR 111 H -0.08 0.18 0.13 -0.55 8.29 7.97 3mr1B1 TYR 111 HA 0.03 0.11 0.73 -0.75 4.56 4.68 3mr1B1 TYR 111 HB2 0.02 0.03 0.08 -0.04 3.06 3.15 3mr1B1 TYR 111 HB3 0.02 0.06 -0.09 -0.04 2.98 2.93 3mr1B1 TYR 111 HD2 0.01 0.03 -0.07 -0.04 7.15 7.07 3mr1B1 TYR 111 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 3mr1B1 VAL 112 H 0.13 0.55 0.09 -0.55 8.24 8.46 3mr1B1 VAL 112 HA 0.07 0.22 0.68 -0.75 4.13 4.34 3mr1B1 VAL 112 HB 0.04 -0.02 0.11 -0.04 2.12 2.21 3mr1B1 VAL 112 HG13 0.02 -0.06 -0.52 -0.04 0.97 0.37 3mr1B1 VAL 112 HG23 0.05 0.01 -0.33 -0.04 0.95 0.64 3mr1B1 GLY 113 H 0.05 0.28 0.04 -0.55 8.43 8.26 3mr1B1 GLY 113 HA2 0.02 0.08 0.34 -0.51 4.01 3.95 3mr1B1 GLY 113 HA3 0.02 -0.07 0.50 -0.51 4.01 3.95 3mr1B1 ASP 114 H -0.00 0.08 0.21 -0.55 8.40 8.14 3mr1B1 ASP 114 HA -0.05 0.15 0.76 -0.75 4.63 4.74 3mr1B1 ASP 114 HB2 -0.02 -0.03 0.12 -0.04 2.71 2.74 3mr1B1 ASP 114 HB3 -0.04 0.05 -0.00 -0.04 2.70 2.67 3mr1B1 VAL 115 H -0.20 0.18 0.15 -0.55 8.24 7.82 3mr1B1 VAL 115 HA -0.09 0.15 0.82 -0.75 4.13 4.26 3mr1B1 VAL 115 HB -0.67 -0.02 0.05 -0.04 2.12 1.44 3mr1B1 VAL 115 HG13 -0.14 0.05 -0.08 -0.04 0.97 0.76 3mr1B1 VAL 115 HG23 -0.02 0.03 -0.24 -0.04 0.95 0.69 3mr1B1 ALA 116 H -0.06 0.14 0.20 -0.55 8.40 8.13 3mr1B1 ALA 116 HA -0.05 0.13 0.37 -0.75 4.34 4.03 3mr1B1 ALA 116 HB3 -0.02 0.00 0.14 -0.04 1.41 1.50 3mr1B1 ILE 117 H -0.02 0.15 0.18 -0.55 8.25 8.01 3mr1B1 ILE 117 HA -0.02 0.12 0.37 -0.75 4.18 3.90 3mr1B1 ILE 117 HB -0.00 0.04 0.14 -0.04 1.89 2.03 3mr1B1 ILE 117 HG12 0.02 0.04 0.01 -0.04 1.49 1.52 3mr1B1 ILE 117 HG13 0.03 -0.01 -0.13 -0.04 1.21 1.06 3mr1B1 ILE 117 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 3mr1B1 ILE 117 HD13 0.02 0.00 0.05 -0.04 0.88 0.91 3mr1B1 LYS 118 H 0.02 0.07 -0.08 -0.55 8.42 7.87 3mr1B1 LYS 118 HA 0.07 0.11 0.38 -0.75 4.32 4.13 3mr1B1 LYS 118 HB2 0.04 -0.01 0.11 -0.04 1.87 1.97 3mr1B1 LYS 118 HB3 0.07 0.03 0.01 -0.04 1.79 1.87 3mr1B1 LYS 118 HG2 0.06 0.06 0.03 -0.04 1.46 1.56 3mr1B1 LYS 118 HG3 0.03 -0.06 0.04 -0.04 1.46 1.43 3mr1B1 LYS 118 HD2 0.03 -0.01 0.03 -0.04 1.69 1.69 3mr1B1 LYS 118 HD3 0.05 0.01 0.02 -0.04 1.68 1.71 3mr1B1 LYS 118 HE2 0.04 0.05 0.01 -0.04 2.99 3.06 3mr1B1 LYS 118 HE3 0.03 -0.01 0.01 -0.04 2.99 2.98 3mr1B1 PRO 119 HA 0.04 0.06 0.53 -0.51 4.44 4.56 3mr1B1 PRO 119 HB2 -0.00 0.09 -0.03 -0.04 2.28 2.30 3mr1B1 PRO 119 HB3 0.03 0.02 0.06 -0.04 2.02 2.10 3mr1B1 PRO 119 HG2 -0.01 0.02 0.09 -0.04 2.03 2.10 3mr1B1 PRO 119 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 3mr1B1 PRO 119 HD2 -0.00 -0.00 -0.21 -0.04 3.68 3.43 3mr1B1 PRO 119 HD3 0.02 0.08 0.06 -0.04 3.65 3.77 3mr1B1 LYS 120 H -0.01 0.39 -0.30 -0.55 8.42 7.95 3mr1B1 LYS 120 HA 0.15 0.01 0.38 -0.75 4.32 4.10 3mr1B1 LYS 120 HB2 0.00 0.10 0.11 -0.04 1.87 2.04 3mr1B1 LYS 120 HB3 0.06 -0.02 -0.05 -0.04 1.79 1.74 3mr1B1 LYS 120 HG2 -0.33 -0.05 -0.03 -0.04 1.46 1.01 3mr1B1 LYS 120 HG3 -0.24 0.10 -0.10 -0.04 1.46 1.18 3mr1B1 LYS 120 HD2 -0.12 0.02 -0.16 -0.04 1.69 1.39 3mr1B1 LYS 120 HD3 -0.05 -0.03 -0.04 -0.04 1.68 1.52 3mr1B1 LYS 120 HE2 -0.34 -0.03 -0.01 -0.04 2.99 2.57 3mr1B1 LYS 120 HE3 -0.52 -0.00 0.00 -0.04 2.99 2.43 3mr1B1 ARG 121 H 0.07 0.57 -0.03 -0.55 8.46 8.52 3mr1B1 ARG 121 HA 0.11 0.00 0.54 -0.75 4.34 4.23 3mr1B1 LEU 122 H 0.04 0.47 -0.18 -0.55 8.37 8.16 3mr1B1 LEU 122 HA -0.62 0.07 0.35 -0.75 4.35 3.39 3mr1B1 LEU 122 HB2 -0.17 0.00 0.04 -0.04 1.64 1.47 3mr1B1 LEU 122 HB3 -0.04 0.11 0.13 -0.04 1.64 1.79 3mr1B1 LEU 122 HG -0.11 -0.02 -0.41 -0.04 1.64 1.07 3mr1B1 LEU 122 HD13 -0.48 0.02 -0.24 -0.04 0.93 0.20 3mr1B1 LEU 122 HD23 -0.03 -0.03 -0.29 -0.04 0.89 0.50 3mr1B1 ILE 123 H 0.06 0.52 -0.18 -0.55 8.25 8.10 3mr1B1 ILE 123 HA 0.16 -0.02 0.34 -0.75 4.18 3.90 3mr1B1 ILE 123 HB 0.19 0.12 0.13 -0.04 1.89 2.28 3mr1B1 ILE 123 HG12 0.08 -0.06 -0.01 -0.04 1.49 1.46 3mr1B1 ILE 123 HG13 0.08 0.03 -0.01 -0.04 1.21 1.27 3mr1B1 ILE 123 HG23 0.26 -0.01 -0.14 -0.04 0.93 0.99 3mr1B1 ILE 123 HD13 0.20 -0.02 -0.13 -0.04 0.88 0.88 3mr1B1 GLN 124 H 0.09 0.55 -0.15 -0.55 8.47 8.42 3mr1B1 GLN 124 HA 0.05 -0.00 0.45 -0.75 4.36 4.10 3mr1B1 GLN 124 HB2 0.07 0.03 0.11 -0.04 2.15 2.33 3mr1B1 GLN 124 HB3 0.09 0.08 0.17 -0.04 2.02 2.32 3mr1B1 GLN 124 HG2 0.06 -0.01 -0.02 -0.04 2.40 2.39 3mr1B1 GLN 124 HG3 0.07 -0.01 -0.18 -0.04 2.39 2.23 3mr1B1 GLN 124 HE21 -0.00 0.00 0.00 -0.04 6.97 6.93 3mr1B1 GLN 124 HE22 0.07 -0.02 -0.01 -0.04 7.69 7.68 3mr1B1 VAL 125 H 0.07 0.65 -0.05 -0.55 8.24 8.36 3mr1B1 VAL 125 HA 0.14 -0.02 0.38 -0.75 4.13 3.87 3mr1B1 VAL 125 HB 0.01 0.10 0.08 -0.04 2.12 2.27 3mr1B1 VAL 125 HG13 0.22 0.00 -0.15 -0.04 0.97 1.00 3mr1B1 VAL 125 HG23 0.24 0.04 0.04 -0.04 0.95 1.23 3mr1B1 THR 126 H 0.03 0.56 -0.26 -0.55 8.28 8.06 3mr1B1 THR 126 HA 0.06 0.01 0.41 -0.75 4.39 4.11 3mr1B1 THR 126 HB 0.27 0.05 -0.01 -0.04 4.32 4.58 3mr1B1 THR 126 HG23 0.16 -0.04 -0.32 -0.04 1.22 0.98 3mr1B1 TYR 127 H 0.06 0.67 -0.06 -0.55 8.29 8.41 3mr1B1 TYR 127 HA -0.64 -0.02 0.46 -0.75 4.56 3.61 3mr1B1 TYR 127 HB2 -1.18 -0.00 0.14 -0.04 3.06 1.98 3mr1B1 TYR 127 HB3 -0.35 0.12 0.18 -0.04 2.98 2.88 3mr1B1 TYR 127 HD2 -0.93 0.01 -0.05 -0.04 7.15 6.14 3mr1B1 TYR 127 HE2 -0.17 0.00 -0.02 -0.04 6.85 6.63 3mr1B1 ASP 128 H -0.05 0.61 -0.14 -0.55 8.40 8.28 3mr1B1 ASP 128 HA -0.34 -0.01 0.44 -0.75 4.63 3.97 3mr1B1 ASP 128 HB2 -0.08 0.10 0.09 -0.04 2.71 2.78 3mr1B1 ASP 128 HB3 -0.51 -0.05 -0.01 -0.04 2.70 2.09 3mr1B1 ALA 129 H -0.12 0.72 -0.10 -0.55 8.40 8.36 3mr1B1 ALA 129 HA -0.26 0.01 0.49 -0.75 4.34 3.83 3mr1B1 ALA 129 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 3mr1B1 MET 130 H -0.16 0.61 -0.11 -0.55 8.47 8.26 3mr1B1 MET 130 HA -0.09 -0.03 0.41 -0.75 4.52 4.07 3mr1B1 MET 130 HB2 -0.07 0.04 0.11 -0.04 2.15 2.19 3mr1B1 MET 130 HB3 -0.33 0.19 0.17 -0.04 2.03 2.03 3mr1B1 MET 130 HG2 -0.15 -0.05 -0.30 -0.04 2.63 2.09 3mr1B1 MET 130 HG3 -0.05 -0.03 -0.04 -0.04 2.56 2.40 3mr1B1 MET 130 HE3 -0.35 0.01 -0.03 -0.04 2.10 1.70 3mr1B1 MET 131 H -0.42 0.48 -0.24 -0.55 8.47 7.75 3mr1B1 MET 131 HA -0.27 -0.04 0.37 -0.75 4.52 3.82 3mr1B1 MET 131 HB2 -0.36 0.12 0.14 -0.04 2.15 2.00 3mr1B1 MET 131 HB3 -0.23 -0.05 0.01 -0.04 2.03 1.72 3mr1B1 MET 131 HG2 -0.99 0.21 0.04 -0.04 2.63 1.85 3mr1B1 MET 131 HG3 -0.38 -0.04 -0.01 -0.04 2.56 2.09 3mr1B1 MET 131 HE3 -0.08 -0.01 -0.01 -0.04 2.10 1.96 3mr1B1 LYS 132 H -0.30 0.58 -0.11 -0.55 8.42 8.04 3mr1B1 LYS 132 HA -0.14 -0.02 0.43 -0.75 4.32 3.84 3mr1B1 LYS 132 HB2 -0.16 0.16 0.05 -0.04 1.87 1.87 3mr1B1 LYS 132 HB3 -0.07 -0.07 -0.08 -0.04 1.79 1.53 3mr1B1 LYS 132 HG2 -0.67 0.20 0.02 -0.04 1.46 0.96 3mr1B1 LYS 132 HG3 -0.25 -0.03 0.00 -0.04 1.46 1.13 3mr1B1 LYS 132 HD2 -0.08 -0.03 0.00 -0.04 1.69 1.54 3mr1B1 LYS 132 HD3 -0.21 -0.03 -0.04 -0.04 1.68 1.36 3mr1B1 LYS 132 HE2 -0.41 0.01 -0.04 -0.04 2.99 2.50 3mr1B1 LYS 132 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3mr1B1 GLY 133 H -0.12 0.54 -0.24 -0.55 8.43 8.07 3mr1B1 GLY 133 HA2 -0.03 0.02 0.47 -0.51 4.01 3.97 3mr1B1 GLY 133 HA3 -0.05 0.03 0.28 -0.51 4.01 3.77 3mr1B1 ILE 134 H -0.18 0.58 -0.02 -0.55 8.25 8.08 3mr1B1 ILE 134 HA -0.21 -0.02 0.39 -0.75 4.18 3.60 3mr1B1 ILE 134 HB -0.35 0.09 0.12 -0.04 1.89 1.71 3mr1B1 ILE 134 HG12 -0.13 -0.06 -0.03 -0.04 1.49 1.22 3mr1B1 ILE 134 HG13 -0.11 0.09 0.02 -0.04 1.21 1.17 3mr1B1 ILE 134 HG23 -0.95 -0.02 -0.15 -0.04 0.93 -0.23 3mr1B1 ILE 134 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.69 3mr1B1 GLU 135 H -0.26 0.61 -0.20 -0.55 8.60 8.21 3mr1B1 GLU 135 HA -0.31 -0.01 0.21 -0.75 4.29 3.42 3mr1B1 GLU 135 HB2 -0.10 0.12 0.11 -0.04 2.09 2.18 3mr1B1 GLU 135 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 3mr1B1 GLU 135 HG2 0.08 -0.07 0.01 -0.04 2.34 2.31 3mr1B1 GLU 135 HG3 -0.21 -0.00 0.04 -0.04 2.34 2.13 3mr1B1 VAL 136 H -0.07 0.32 -0.47 -0.55 8.24 7.47 3mr1B1 VAL 136 HA 0.03 0.09 0.67 -0.75 4.13 4.17 3mr1B1 VAL 136 HB 0.04 -0.13 0.06 -0.04 2.12 2.05 3mr1B1 VAL 136 HG13 0.03 0.07 -0.01 -0.04 0.97 1.02 3mr1B1 VAL 136 HG23 0.02 0.06 -0.30 -0.04 0.95 0.69 3mr1B1 VAL 137 H -0.04 0.61 -0.25 -0.55 8.24 8.01 3mr1B1 VAL 137 HA 0.12 -0.04 0.26 -0.75 4.13 3.72 3mr1B1 VAL 137 HB 0.01 0.13 0.09 -0.04 2.12 2.30 3mr1B1 VAL 137 HG13 0.17 -0.03 -0.29 -0.04 0.97 0.78 3mr1B1 VAL 137 HG23 0.17 0.01 -0.05 -0.04 0.95 1.03 3mr1B1 ARG 138 H 0.12 0.25 0.19 -0.55 8.46 8.46 3mr1B1 ARG 138 HA 0.11 0.16 0.17 -0.75 4.34 4.03 3mr1B1 ARG 138 HB2 0.06 0.05 -0.16 -0.04 1.90 1.81 3mr1B1 ARG 138 HB3 0.09 0.10 0.11 -0.04 1.80 2.06 3mr1B1 ARG 138 HG2 0.08 0.09 -0.33 -0.04 1.67 1.46 3mr1B1 ARG 138 HG3 0.06 -0.13 -0.24 -0.04 1.67 1.33 3mr1B1 ARG 138 HD2 0.04 0.05 -0.05 -0.04 3.22 3.21 3mr1B1 ARG 138 HD3 0.05 0.08 -0.01 -0.04 3.22 3.29 3mr1B1 PRO 139 HA 0.07 0.10 0.35 -0.51 4.44 4.45 3mr1B1 PRO 139 HB2 0.04 0.05 0.08 -0.04 2.28 2.41 3mr1B1 PRO 139 HB3 0.05 -0.07 0.12 -0.04 2.02 2.08 3mr1B1 PRO 139 HG2 0.05 0.16 0.11 -0.04 2.03 2.30 3mr1B1 PRO 139 HG3 0.08 -0.11 -0.07 -0.04 2.03 1.89 3mr1B1 PRO 139 HD2 0.05 0.07 -0.19 -0.04 3.68 3.57 3mr1B1 PRO 139 HD3 0.08 0.18 -0.08 -0.04 3.65 3.79 3mr1B1 GLY 140 H 0.05 0.53 0.25 -0.55 8.43 8.71 3mr1B1 GLY 140 HA2 0.03 -0.04 0.40 -0.51 4.01 3.88 3mr1B1 GLY 140 HA3 0.03 0.10 0.64 -0.51 4.01 4.27 3mr1B1 ALA 141 H 0.05 0.38 -0.38 -0.55 8.40 7.90 3mr1B1 ALA 141 HA 0.02 0.03 0.54 -0.75 4.34 4.18 3mr1B1 ALA 141 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 3mr1B1 LYS 142 H 0.01 0.08 0.18 -0.55 8.42 8.13 3mr1B1 LYS 142 HA -0.00 0.29 0.94 -0.75 4.32 4.79 3mr1B1 LYS 142 HB2 -0.02 -0.29 -0.04 -0.04 1.87 1.49 3mr1B1 LYS 142 HB3 -0.02 0.25 -0.20 -0.04 1.79 1.78 3mr1B1 LYS 142 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.34 3mr1B1 LYS 142 HG3 -0.02 0.14 -0.05 -0.04 1.46 1.50 3mr1B1 LYS 142 HD2 -0.01 0.08 -0.18 -0.04 1.69 1.55 3mr1B1 LYS 142 HD3 0.00 0.06 -0.35 -0.04 1.68 1.35 3mr1B1 LYS 142 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 3mr1B1 LYS 142 HE3 -0.00 0.06 -0.01 -0.04 2.99 3.00 3mr1B1 LEU 143 H -0.04 0.62 0.12 -0.55 8.37 8.53 3mr1B1 LEU 143 HA -0.09 0.06 0.27 -0.75 4.35 3.84 3mr1B1 LEU 143 HB2 -0.07 0.14 0.17 -0.04 1.64 1.83 3mr1B1 LEU 143 HB3 -0.07 -0.06 0.10 -0.04 1.64 1.56 3mr1B1 LEU 143 HG -0.15 -0.03 0.02 -0.04 1.64 1.43 3mr1B1 LEU 143 HD13 -0.23 0.01 -0.06 -0.04 0.93 0.61 3mr1B1 LEU 143 HD23 -0.09 -0.00 0.05 -0.04 0.89 0.81 3mr1B1 GLY 144 H -0.04 0.58 -0.10 -0.55 8.43 8.32 3mr1B1 GLY 144 HA2 -0.06 0.00 0.29 -0.51 4.01 3.74 3mr1B1 GLY 144 HA3 -0.03 0.09 0.24 -0.51 4.01 3.80 3mr1B1 ASP 145 H -0.01 0.37 -0.43 -0.55 8.40 7.78 3mr1B1 ASP 145 HA 0.05 -0.07 0.47 -0.75 4.63 4.33 3mr1B1 ASP 145 HB2 0.02 0.28 0.08 -0.04 2.71 3.05 3mr1B1 ASP 145 HB3 0.04 0.05 0.01 -0.04 2.70 2.75 3mr1B1 ILE 146 H -0.01 0.44 -0.16 -0.55 8.25 7.97 3mr1B1 ILE 146 HA 0.02 0.15 0.49 -0.75 4.18 4.08 3mr1B1 ILE 146 HB -0.04 0.03 0.10 -0.04 1.89 1.94 3mr1B1 ILE 146 HG12 0.04 0.17 -0.04 -0.04 1.49 1.62 3mr1B1 ILE 146 HG13 -0.00 -0.01 0.00 -0.04 1.21 1.16 3mr1B1 ILE 146 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.73 3mr1B1 ILE 146 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.70 3mr1B1 GLY 147 H -0.02 0.19 -0.20 -0.55 8.43 7.85 3mr1B1 GLY 147 HA2 -0.00 0.06 0.03 -0.51 4.01 3.59 3mr1B1 GLY 147 HA3 -0.05 0.10 -0.20 -0.51 4.01 3.36 3mr1B1 TYR 148 H 0.14 0.57 -0.37 -0.55 8.29 8.08 3mr1B1 TYR 148 HA 0.03 0.03 0.35 -0.75 4.56 4.23 3mr1B1 TYR 148 HB2 0.00 -0.00 -0.36 -0.04 3.06 2.66 3mr1B1 TYR 148 HB3 0.01 0.05 -0.00 -0.04 2.98 2.99 3mr1B1 TYR 148 HD2 0.02 0.16 0.01 -0.04 7.15 7.30 3mr1B1 TYR 148 HE2 0.02 0.02 0.01 -0.04 6.85 6.86 3mr1B1 ALA 149 H 0.11 0.50 -0.38 -0.55 8.40 8.09 3mr1B1 ALA 149 HA 0.01 -0.03 0.35 -0.75 4.34 3.92 3mr1B1 ALA 149 HB3 0.04 0.02 -0.04 -0.04 1.41 1.38 3mr1B1 ILE 150 H 0.01 0.56 -0.12 -0.55 8.25 8.15 3mr1B1 ILE 150 HA 0.02 0.03 0.43 -0.75 4.18 3.91 3mr1B1 ILE 150 HB 0.03 0.15 0.15 -0.04 1.89 2.18 3mr1B1 ILE 150 HG12 -0.02 0.06 -0.05 -0.04 1.49 1.44 3mr1B1 ILE 150 HG13 -0.01 0.09 0.08 -0.04 1.21 1.33 3mr1B1 ILE 150 HG23 0.05 -0.05 -0.11 -0.04 0.93 0.78 3mr1B1 ILE 150 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 3mr1B1 GLN 151 H 0.01 0.72 -0.05 -0.55 8.47 8.61 3mr1B1 GLN 151 HA 0.05 -0.01 0.30 -0.75 4.36 3.94 3mr1B1 GLN 151 HB2 0.09 0.12 0.29 -0.04 2.15 2.61 3mr1B1 GLN 151 HB3 -0.03 0.02 0.15 -0.04 2.02 2.13 3mr1B1 GLN 151 HG2 -0.00 -0.01 -0.10 -0.04 2.40 2.25 3mr1B1 GLN 151 HG3 0.05 -0.02 0.06 -0.04 2.39 2.44 3mr1B1 GLN 151 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 3mr1B1 GLN 151 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 3mr1B1 SER 152 H -0.22 0.71 -0.02 -0.55 8.46 8.38 3mr1B1 SER 152 HA -0.14 -0.04 0.49 -0.75 4.49 4.05 3mr1B1 SER 152 HB2 -0.22 0.11 0.13 -0.04 3.95 3.94 3mr1B1 SER 152 HB3 -0.16 -0.07 0.01 -0.04 3.93 3.67 3mr1B1 TYR 153 H 0.11 0.51 -0.26 -0.55 8.29 8.10 3mr1B1 TYR 153 HA 0.10 -0.00 0.34 -0.75 4.56 4.25 3mr1B1 TYR 153 HB2 -0.00 0.07 0.13 -0.04 3.06 3.22 3mr1B1 TYR 153 HB3 -0.01 0.06 0.17 -0.04 2.98 3.16 3mr1B1 TYR 153 HD2 -0.00 0.02 -0.13 -0.04 7.15 6.99 3mr1B1 TYR 153 HE2 -0.12 -0.02 -0.04 -0.04 6.85 6.62 3mr1B1 ALA 154 H 0.18 0.61 0.02 -0.55 8.40 8.66 3mr1B1 ALA 154 HA 0.19 -0.00 0.31 -0.75 4.34 4.08 3mr1B1 ALA 154 HB3 0.14 0.00 -0.06 -0.04 1.41 1.45 3mr1B1 GLU 155 H 0.04 0.58 -0.19 -0.55 8.60 8.49 3mr1B1 GLU 155 HA 0.03 0.29 0.46 -0.75 4.29 4.32 3mr1B1 GLU 155 HB2 -0.02 0.14 0.15 -0.04 2.09 2.32 3mr1B1 GLU 155 HB3 -0.02 -0.10 0.03 -0.04 1.99 1.87 3mr1B1 GLU 155 HG2 0.02 0.07 0.11 -0.04 2.34 2.49 3mr1B1 GLU 155 HG3 0.03 0.00 0.06 -0.04 2.34 2.39 3mr1B1 LYS 156 H -0.03 0.57 -0.14 -0.55 8.42 8.27 3mr1B1 LYS 156 HA -0.11 0.00 0.55 -0.75 4.32 4.01 3mr1B1 LYS 156 HB2 -0.11 0.21 0.18 -0.04 1.87 2.11 3mr1B1 LYS 156 HB3 -0.23 -0.08 0.07 -0.04 1.79 1.51 3mr1B1 LYS 156 HG2 -0.09 -0.08 0.07 -0.04 1.46 1.33 3mr1B1 LYS 156 HG3 -0.07 -0.06 0.04 -0.04 1.46 1.34 3mr1B1 LYS 156 HD2 -0.05 0.19 -0.00 -0.04 1.69 1.79 3mr1B1 LYS 156 HD3 -0.04 -0.06 -0.01 -0.04 1.68 1.53 3mr1B1 LYS 156 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 3mr1B1 LYS 156 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.92 3mr1B1 HIS 157 H 0.04 0.40 -0.42 -0.55 8.41 7.88 3mr1B1 HIS 157 HA -0.16 0.12 0.85 -0.75 4.63 4.69 3mr1B1 HIS 157 HB2 -0.04 0.10 0.10 -0.04 3.26 3.37 3mr1B1 HIS 157 HB3 -0.03 -0.09 0.17 -0.04 3.20 3.21 3mr1B1 HIS 157 HD2 -0.06 -0.05 0.01 -0.04 6.97 6.82 3mr1B1 HIS 157 HE1 -0.91 -0.05 -0.05 -0.04 7.75 6.70 3mr1B1 ASN 158 H -0.10 0.39 -0.41 -0.55 8.53 7.87 3mr1B1 ASN 158 HA -0.12 0.06 0.31 -0.75 4.76 4.26 3mr1B1 ASN 158 HB2 -0.37 0.05 0.13 -0.04 2.88 2.65 3mr1B1 ASN 158 HB3 -0.17 -0.08 0.13 -0.04 2.79 2.63 3mr1B1 ASN 158 HD21 -0.12 -0.01 -0.06 -0.04 7.03 6.80 3mr1B1 ASN 158 HD22 -0.11 0.04 -0.02 -0.04 7.74 7.61 3mr1B1 TYR 159 H 0.04 0.44 -0.03 -0.55 8.29 8.18 3mr1B1 TYR 159 HA 0.04 0.25 0.90 -0.75 4.56 5.00 3mr1B1 TYR 159 HB2 0.06 -0.02 -0.08 -0.04 3.06 2.98 3mr1B1 TYR 159 HB3 0.06 0.04 0.05 -0.04 2.98 3.09 3mr1B1 TYR 159 HD2 0.06 0.04 0.02 -0.04 7.15 7.22 3mr1B1 TYR 159 HE2 0.06 -0.08 -0.04 -0.04 6.85 6.74 3mr1B1 SER 160 H 0.21 0.56 0.21 -0.55 8.46 8.89 3mr1B1 SER 160 HA 0.09 0.18 0.85 -0.75 4.49 4.86 3mr1B1 SER 160 HB2 0.17 -0.17 0.05 -0.04 3.95 3.96 3mr1B1 SER 160 HB3 0.12 0.05 -0.08 -0.04 3.93 3.97 3mr1B1 VAL 161 H 0.07 0.14 0.13 -0.55 8.24 8.04 3mr1B1 VAL 161 HA 0.10 0.25 0.99 -0.75 4.13 4.72 3mr1B1 VAL 161 HB 0.04 -0.10 0.08 -0.04 2.12 2.10 3mr1B1 VAL 161 HG13 0.14 0.08 -0.20 -0.04 0.97 0.95 3mr1B1 VAL 161 HG23 0.08 0.01 -0.13 -0.04 0.95 0.87 3mr1B1 VAL 162 H 0.12 0.55 0.25 -0.55 8.24 8.61 3mr1B1 VAL 162 HA 0.16 0.08 0.55 -0.75 4.13 4.18 3mr1B1 VAL 162 HB 0.13 0.08 0.15 -0.04 2.12 2.45 3mr1B1 VAL 162 HG13 0.22 -0.05 -0.10 -0.04 0.97 1.01 3mr1B1 VAL 162 HG23 0.09 0.03 -0.14 -0.04 0.95 0.89 3mr1B1 ARG 163 H 0.13 0.07 0.21 -0.55 8.46 8.31 3mr1B1 ARG 163 HA 0.12 0.21 0.71 -0.75 4.34 4.62 3mr1B1 ARG 163 HB2 -0.00 -0.04 0.08 -0.04 1.90 1.89 3mr1B1 ARG 163 HB3 -0.27 -0.01 0.02 -0.04 1.80 1.50 3mr1B1 ARG 163 HG2 -0.89 -0.01 -0.09 -0.04 1.67 0.63 3mr1B1 ARG 163 HG3 -0.13 0.21 -0.09 -0.04 1.67 1.62 3mr1B1 ARG 163 HD2 -0.21 -0.04 -0.00 -0.04 3.22 2.92 3mr1B1 ARG 163 HD3 -0.46 -0.02 -0.02 -0.04 3.22 2.67 3mr1B1 ASP 164 H 0.06 0.01 0.02 -0.55 8.40 7.94 3mr1B1 ASP 164 HA -0.11 0.16 0.15 -0.75 4.63 4.07 3mr1B1 ASP 164 HB2 -0.33 -0.03 0.01 -0.04 2.71 2.32 3mr1B1 ASP 164 HB3 -0.58 0.05 0.00 -0.04 2.70 2.13 3mr1B1 TYR 165 H 0.13 0.09 -0.20 -0.55 8.29 7.77 3mr1B1 TYR 165 HA 0.06 0.17 0.77 -0.75 4.56 4.81 3mr1B1 TYR 165 HB2 0.02 -0.01 -0.06 -0.04 3.06 2.96 3mr1B1 TYR 165 HB3 0.04 0.08 -0.02 -0.04 2.98 3.03 3mr1B1 TYR 165 HD2 0.06 -0.01 -0.10 -0.04 7.15 7.06 3mr1B1 TYR 165 HE2 0.03 -0.00 -0.14 -0.04 6.85 6.70 3mr1B1 THR 166 H 0.17 0.21 0.12 -0.55 8.28 8.23 3mr1B1 THR 166 HA 0.13 0.17 0.85 -0.75 4.39 4.78 3mr1B1 THR 166 HB 0.06 0.02 -0.20 -0.04 4.32 4.16 3mr1B1 THR 166 HG23 0.06 -0.02 -0.36 -0.04 1.22 0.85 3mr1B1 GLY 167 H 0.09 0.47 0.20 -0.55 8.43 8.65 3mr1B1 GLY 167 HA2 0.16 0.11 0.63 -0.51 4.01 4.40 3mr1B1 GLY 167 HA3 0.07 0.18 0.34 -0.51 4.01 4.09 3mr1B1 HIS 168 H -0.20 0.17 0.31 -0.55 8.41 8.15 3mr1B1 HIS 168 HA 0.09 0.21 0.93 -0.75 4.63 5.11 3mr1B1 HIS 168 HB2 0.15 0.10 0.14 -0.04 3.26 3.61 3mr1B1 HIS 168 HB3 0.16 0.01 -0.20 -0.04 3.20 3.13 3mr1B1 HIS 168 HD2 0.21 0.12 -0.07 -0.04 6.97 7.18 3mr1B1 HIS 168 HE1 0.08 0.01 -0.01 -0.04 7.75 7.78 3mr1B1 GLY 169 H 0.18 0.41 -0.01 -0.55 8.43 8.47 3mr1B1 GLY 169 HA2 0.28 0.20 0.80 -0.51 4.01 4.79 3mr1B1 GLY 169 HA3 0.20 0.19 0.08 -0.51 4.01 3.96 3mr1B1 ILE 170 H 0.27 0.49 0.23 -0.55 8.25 8.68 3mr1B1 ILE 170 HA 0.15 0.20 0.48 -0.75 4.18 4.25 3mr1B1 ILE 170 HB 0.21 0.13 -0.26 -0.04 1.89 1.92 3mr1B1 ILE 170 HG12 0.15 -0.00 0.04 -0.04 1.49 1.64 3mr1B1 ILE 170 HG13 0.08 0.21 0.22 -0.04 1.21 1.68 3mr1B1 ILE 170 HG23 0.14 -0.04 -0.19 -0.04 0.93 0.80 3mr1B1 ILE 170 HD13 0.19 -0.05 -0.12 -0.04 0.88 0.85 3mr1B1 GLY 171 H 0.08 0.49 0.09 -0.55 8.43 8.55 3mr1B1 GLY 171 HA2 0.41 0.09 0.28 -0.51 4.01 4.27 3mr1B1 GLY 171 HA3 0.37 0.03 0.71 -0.51 4.01 4.62 3mr1B1 ARG 172 H -0.14 0.14 0.14 -0.55 8.46 8.05 3mr1B1 ARG 172 HA -0.34 0.39 0.89 -0.75 4.34 4.53 3mr1B1 ARG 172 HB2 -0.30 -0.06 0.11 -0.04 1.90 1.60 3mr1B1 ARG 172 HB3 -0.30 0.03 0.19 -0.04 1.80 1.67 3mr1B1 ARG 172 HG2 -1.70 0.17 0.03 -0.04 1.67 0.12 3mr1B1 ARG 172 HG3 -1.60 -0.09 0.04 -0.04 1.67 -0.02 3mr1B1 ARG 172 HD2 -0.32 -0.05 0.03 -0.04 3.22 2.84 3mr1B1 ARG 172 HD3 -0.36 0.02 0.06 -0.04 3.22 2.90 3mr1B1 VAL 173 H -0.08 -0.03 -0.35 -0.55 8.24 7.24 3mr1B1 VAL 173 HA -0.27 0.17 0.66 -0.75 4.13 3.93 3mr1B1 VAL 173 HB -0.03 -0.09 -0.17 -0.04 2.12 1.78 3mr1B1 VAL 173 HG13 -0.00 -0.02 -0.39 -0.04 0.97 0.51 3mr1B1 VAL 173 HG23 -0.02 0.03 -0.10 -0.04 0.95 0.83 3mr1B1 PHE 174 H -0.34 0.14 0.03 -0.55 8.34 7.62 3mr1B1 PHE 174 HA -0.87 0.08 0.37 -0.75 4.62 3.44 3mr1B1 PHE 174 HB2 -0.53 0.02 0.04 -0.04 3.15 2.63 3mr1B1 PHE 174 HB3 -0.36 -0.04 0.08 -0.04 3.06 2.69 3mr1B1 PHE 174 HD2 -0.73 0.04 -0.07 -0.04 7.28 6.48 3mr1B1 PHE 174 HE2 -0.31 0.02 -0.22 -0.04 7.38 6.82 3mr1B1 PHE 174 HZ -0.16 -0.02 -0.16 -0.04 7.32 6.95 3mr1B1 HIS 175 H -0.00 0.08 -0.03 -0.55 8.41 7.91 3mr1B1 HIS 175 HA -0.06 0.33 0.87 -0.75 4.63 5.01 3mr1B1 HIS 175 HB2 -0.10 -0.06 0.08 -0.04 3.26 3.14 3mr1B1 HIS 175 HB3 -0.17 0.04 -0.03 -0.04 3.20 3.00 3mr1B1 HIS 175 HD2 -1.43 0.04 -0.09 -0.04 6.97 5.45 3mr1B1 HIS 175 HE1 -2.03 0.01 -0.14 -0.04 7.75 5.55 3mr1B1 ASP 176 H 0.22 0.70 0.03 -0.55 8.40 8.80 3mr1B1 ASP 176 HA 0.08 0.12 0.69 -0.75 4.63 4.78 3mr1B1 ASP 176 HB2 0.09 -0.06 -0.40 -0.04 2.71 2.30 3mr1B1 ASP 176 HB3 0.13 0.07 -0.21 -0.04 2.70 2.65 3mr1B1 LYS 177 H 0.07 0.11 0.11 -0.55 8.42 8.16 3mr1B1 LYS 177 HA 0.06 -0.01 0.51 -0.75 4.32 4.13 3mr1B1 PRO 178 HA 0.02 0.01 0.41 -0.51 4.44 4.37 3mr1B1 PRO 178 HB2 -0.06 0.13 0.03 -0.04 2.28 2.35 3mr1B1 PRO 178 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 3mr1B1 PRO 178 HG2 -0.17 0.05 -0.14 -0.04 2.03 1.73 3mr1B1 PRO 178 HG3 -0.08 0.04 -0.00 -0.04 2.03 1.95 3mr1B1 PRO 178 HD2 0.07 0.12 0.33 -0.04 3.68 4.16 3mr1B1 PRO 178 HD3 0.05 0.11 0.10 -0.04 3.65 3.87 3mr1B1 SER 179 H 0.00 0.06 0.14 -0.55 8.46 8.12 3mr1B1 SER 179 HA 0.06 0.00 0.81 -0.75 4.49 4.60 3mr1B1 SER 179 HB2 -0.01 0.00 0.11 -0.04 3.95 4.01 3mr1B1 SER 179 HB3 0.01 0.00 -0.04 -0.04 3.93 3.86 3mr1B1 ILE 180 H 0.03 0.67 -0.17 -0.55 8.25 8.23 3mr1B1 ILE 180 HA -0.14 0.13 0.75 -0.75 4.18 4.17 3mr1B1 ILE 180 HB 0.01 -0.17 0.15 -0.04 1.89 1.84 3mr1B1 ILE 180 HG12 -0.06 -0.01 -0.38 -0.04 1.49 1.00 3mr1B1 ILE 180 HG13 -0.04 0.18 -0.09 -0.04 1.21 1.22 3mr1B1 ILE 180 HG23 -0.07 0.03 -0.08 -0.04 0.93 0.78 3mr1B1 ILE 180 HD13 -0.66 0.01 -0.28 -0.04 0.88 -0.09 3mr1B1 LEU 181 H -0.12 0.16 -0.00 -0.55 8.37 7.87 3mr1B1 LEU 181 HA -0.06 0.09 0.41 -0.75 4.35 4.04 3mr1B1 LEU 181 HB2 -0.26 -0.03 0.13 -0.04 1.64 1.44 3mr1B1 LEU 181 HB3 -0.61 0.07 0.10 -0.04 1.64 1.17 3mr1B1 LEU 181 HG -0.18 0.08 0.00 -0.04 1.64 1.50 3mr1B1 LEU 181 HD13 -0.08 -0.02 -0.15 -0.04 0.93 0.64 3mr1B1 LEU 181 HD23 -0.49 -0.01 0.00 -0.04 0.89 0.35 3mr1B1 ASN 182 H 0.07 0.22 0.18 -0.55 8.53 8.47 3mr1B1 ASN 182 HA 0.04 0.17 0.76 -0.75 4.76 4.97 3mr1B1 ASN 182 HB2 0.18 0.17 0.14 -0.04 2.88 3.33 3mr1B1 ASN 182 HB3 0.12 -0.02 0.16 -0.04 2.79 3.01 3mr1B1 ASN 182 HD21 0.11 0.04 -0.23 -0.04 7.03 6.91 3mr1B1 ASN 182 HD22 0.14 0.20 0.07 -0.04 7.74 8.11 3mr1B1 TYR 183 H -0.26 0.16 -0.16 -0.55 8.29 7.49 3mr1B1 TYR 183 HA 0.02 0.25 0.58 -0.75 4.56 4.65 3mr1B1 TYR 183 HB2 -0.00 -0.02 0.02 -0.04 3.06 3.02 3mr1B1 TYR 183 HB3 0.01 0.09 -0.18 -0.04 2.98 2.86 3mr1B1 TYR 183 HD2 0.02 -0.00 -0.16 -0.04 7.15 6.96 3mr1B1 TYR 183 HE2 0.01 0.14 0.01 -0.04 6.85 6.96 3mr1B1 GLY 184 H 0.17 0.30 -0.00 -0.55 8.43 8.34 3mr1B1 GLY 184 HA2 0.06 -0.00 0.21 -0.51 4.01 3.77 3mr1B1 GLY 184 HA3 -0.05 0.16 0.63 -0.51 4.01 4.24 3mr1B1 ARG 185 H 0.05 0.11 0.12 -0.55 8.46 8.18 3mr1B1 ARG 185 HA 0.13 0.13 0.79 -0.75 4.34 4.64 3mr1B1 ASN 186 H -0.45 0.14 0.10 -0.55 8.53 7.78 3mr1B1 ASN 186 HA -0.14 0.04 0.29 -0.75 4.76 4.20 3mr1B1 ASN 186 HB2 -1.27 0.01 0.13 -0.04 2.88 1.72 3mr1B1 ASN 186 HB3 -0.37 0.03 -0.03 -0.04 2.79 2.38 3mr1B1 ASN 186 HD21 -0.08 0.05 -0.01 -0.04 7.03 6.95 3mr1B1 ASN 186 HD22 -0.30 -0.01 -0.02 -0.04 7.74 7.38 3mr1B1 GLY 187 H -0.06 0.08 0.04 -0.55 8.43 7.95 3mr1B1 GLY 187 HA2 -0.04 0.01 0.33 -0.51 4.01 3.80 3mr1B1 GLY 187 HA3 -0.06 0.12 0.37 -0.51 4.01 3.93 3mr1B1 THR 188 H -0.04 0.22 -0.40 -0.55 8.28 7.50 3mr1B1 THR 188 HA -0.03 0.19 0.70 -0.75 4.39 4.50 3mr1B1 THR 188 HB -0.02 -0.07 0.12 -0.04 4.32 4.31 3mr1B1 THR 188 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.10 3mr1B1 GLY 189 H -0.02 0.11 0.14 -0.55 8.43 8.11 3mr1B1 GLY 189 HA2 -0.03 0.03 0.37 -0.51 4.01 3.87 3mr1B1 GLY 189 HA3 -0.04 0.01 0.43 -0.51 4.01 3.90 3mr1B1 LEU 190 H -0.03 0.06 0.18 -0.55 8.37 8.03 3mr1B1 LEU 190 HA -0.01 0.09 0.42 -0.75 4.35 4.09 3mr1B1 LEU 190 HB2 -0.01 0.12 0.07 -0.04 1.64 1.79 3mr1B1 LEU 190 HB3 -0.01 -0.00 0.14 -0.04 1.64 1.72 3mr1B1 LEU 190 HG -0.04 -0.13 0.13 -0.04 1.64 1.55 3mr1B1 LEU 190 HD13 -0.03 0.02 -0.25 -0.04 0.93 0.63 3mr1B1 LEU 190 HD23 -0.02 0.01 0.04 -0.04 0.89 0.87 3mr1B1 THR 191 H 0.00 0.09 0.17 -0.55 8.28 8.00 3mr1B1 THR 191 HA 0.01 0.21 0.70 -0.75 4.39 4.55 3mr1B1 THR 191 HB 0.01 -0.07 0.13 -0.04 4.32 4.36 3mr1B1 THR 191 HG23 0.02 0.09 -0.03 -0.04 1.22 1.27 3mr1B1 LEU 192 H 0.03 0.71 0.24 -0.55 8.37 8.81 3mr1B1 LEU 192 HA 0.07 0.02 0.50 -0.75 4.35 4.19 3mr1B1 LEU 192 HB2 0.09 0.12 0.03 -0.04 1.64 1.84 3mr1B1 LEU 192 HB3 0.17 -0.02 -0.05 -0.04 1.64 1.69 3mr1B1 LEU 192 HG 0.03 0.02 -0.27 -0.04 1.64 1.37 3mr1B1 LEU 192 HD13 0.15 0.00 -0.16 -0.04 0.93 0.88 3mr1B1 LEU 192 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.71 3mr1B1 LYS 193 H 0.12 0.21 0.17 -0.55 8.42 8.37 3mr1B1 LYS 193 HA 0.07 0.10 0.88 -0.75 4.32 4.62 3mr1B1 LYS 193 HB2 0.06 0.01 -0.04 -0.04 1.87 1.86 3mr1B1 LYS 193 HB3 0.05 0.02 0.05 -0.04 1.79 1.87 3mr1B1 LYS 193 HG2 0.04 0.13 -0.36 -0.04 1.46 1.24 3mr1B1 LYS 193 HG3 0.03 -0.01 -0.06 -0.04 1.46 1.38 3mr1B1 LYS 193 HD2 0.03 -0.04 0.02 -0.04 1.69 1.66 3mr1B1 LYS 193 HD3 0.04 0.12 -0.03 -0.04 1.68 1.77 3mr1B1 LYS 193 HE2 0.02 0.05 -0.08 -0.04 2.99 2.94 3mr1B1 LYS 193 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 3mr1B1 GLU 194 H 0.07 0.10 0.13 -0.55 8.60 8.36 3mr1B1 GLU 194 HA 0.15 0.17 0.32 -0.75 4.29 4.17 3mr1B1 GLU 194 HB2 0.06 0.05 0.07 -0.04 2.09 2.23 3mr1B1 GLU 194 HB3 0.07 -0.05 0.08 -0.04 1.99 2.05 3mr1B1 GLU 194 HG2 0.13 0.05 -0.12 -0.04 2.34 2.36 3mr1B1 GLU 194 HG3 0.08 -0.04 -0.44 -0.04 2.34 1.90 3mr1B1 GLY 195 H 0.33 0.61 0.41 -0.55 8.43 9.24 3mr1B1 GLY 195 HA2 0.50 -0.03 0.35 -0.51 4.01 4.32 3mr1B1 GLY 195 HA3 0.19 0.17 0.56 -0.51 4.01 4.42 3mr1B1 MET 196 H 0.16 0.30 0.04 -0.55 8.47 8.43 3mr1B1 MET 196 HA 0.06 0.24 0.83 -0.75 4.52 4.90 3mr1B1 MET 196 HB2 0.27 -0.05 0.16 -0.04 2.15 2.50 3mr1B1 MET 196 HB3 0.35 0.02 0.02 -0.04 2.03 2.38 3mr1B1 MET 196 HG2 0.09 0.11 -0.02 -0.04 2.63 2.78 3mr1B1 MET 196 HG3 0.11 0.09 -0.05 -0.04 2.56 2.67 3mr1B1 MET 196 HE3 0.05 0.06 -0.02 -0.04 2.10 2.15 3mr1B1 PHE 197 H 0.18 0.24 0.34 -0.55 8.34 8.55 3mr1B1 PHE 197 HA -0.07 0.30 1.21 -0.75 4.62 5.30 3mr1B1 PHE 197 HB2 0.06 0.22 0.29 -0.04 3.15 3.68 3mr1B1 PHE 197 HB3 0.01 -0.00 0.10 -0.04 3.06 3.13 3mr1B1 PHE 197 HD2 -0.24 0.10 -0.02 -0.04 7.28 7.08 3mr1B1 PHE 197 HE2 -1.22 -0.06 -0.10 -0.04 7.38 5.95 3mr1B1 PHE 197 HZ -0.79 -0.12 -0.28 -0.04 7.32 6.09 3mr1B1 PHE 198 H -0.15 0.57 0.39 -0.55 8.34 8.60 3mr1B1 PHE 198 HA 0.07 0.16 0.74 -0.75 4.62 4.83 3mr1B1 PHE 198 HB2 0.02 0.00 -0.13 -0.04 3.15 3.00 3mr1B1 PHE 198 HB3 0.09 0.07 -0.15 -0.04 3.06 3.03 3mr1B1 PHE 198 HD2 0.06 0.09 -0.43 -0.04 7.28 6.96 3mr1B1 PHE 198 HE2 0.04 -0.01 -0.19 -0.04 7.38 7.17 3mr1B1 PHE 198 HZ 0.03 0.00 -0.17 -0.04 7.32 7.15 3mr1B1 THR 199 H 0.04 0.42 0.35 -0.55 8.28 8.54 3mr1B1 THR 199 HA 0.05 0.28 1.20 -0.75 4.39 5.16 3mr1B1 THR 199 HB -0.00 0.07 0.06 -0.04 4.32 4.41 3mr1B1 THR 199 HG23 -0.14 0.02 -0.02 -0.04 1.22 1.05 3mr1B1 VAL 200 H 0.08 0.51 0.32 -0.55 8.24 8.60 3mr1B1 VAL 200 HA 0.10 0.10 0.71 -0.75 4.13 4.28 3mr1B1 VAL 200 HB 0.04 -0.04 0.17 -0.04 2.12 2.24 3mr1B1 VAL 200 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 3mr1B1 VAL 200 HG23 0.16 0.01 -0.19 -0.04 0.95 0.88 3mr1B1 GLU 201 H 0.08 0.11 -0.05 -0.55 8.60 8.19 3mr1B1 GLU 201 HA 0.06 0.46 1.11 -0.75 4.29 5.17 3mr1B1 GLU 201 HB2 0.09 0.02 -0.02 -0.04 2.09 2.14 3mr1B1 GLU 201 HB3 0.09 -0.04 -0.15 -0.04 1.99 1.85 3mr1B1 GLU 201 HG2 0.11 -0.13 -0.16 -0.04 2.34 2.12 3mr1B1 GLU 201 HG3 0.14 -0.00 -0.23 -0.04 2.34 2.20 3mr1B1 PRO 202 HA 0.08 0.04 0.44 -0.51 4.44 4.50 3mr1B1 PRO 202 HB2 0.07 0.05 -0.10 -0.04 2.28 2.26 3mr1B1 PRO 202 HB3 0.06 0.02 0.05 -0.04 2.02 2.11 3mr1B1 PRO 202 HG2 0.05 0.02 0.09 -0.04 2.03 2.15 3mr1B1 PRO 202 HG3 0.01 0.01 -0.03 -0.04 2.03 1.98 3mr1B1 PRO 202 HD2 0.04 0.28 0.10 -0.04 3.68 4.07 3mr1B1 PRO 202 HD3 0.03 0.00 -0.08 -0.04 3.65 3.56 3mr1B1 MET 203 H 0.09 0.17 0.23 -0.55 8.47 8.41 3mr1B1 MET 203 HA 0.04 0.36 0.96 -0.75 4.52 5.13 3mr1B1 MET 203 HB2 0.08 -0.13 0.11 -0.04 2.15 2.16 3mr1B1 MET 203 HB3 0.03 0.01 -0.08 -0.04 2.03 1.94 3mr1B1 MET 203 HG2 -0.02 0.18 -0.14 -0.04 2.63 2.61 3mr1B1 MET 203 HG3 0.03 0.08 -0.29 -0.04 2.56 2.33 3mr1B1 MET 203 HE3 0.15 -0.03 -0.11 -0.04 2.10 2.08 3mr1B1 ILE 204 H 0.03 0.75 0.32 -0.55 8.25 8.81 3mr1B1 ILE 204 HA 0.07 0.24 0.94 -0.75 4.18 4.68 3mr1B1 ILE 204 HB -0.00 -0.04 0.07 -0.04 1.89 1.88 3mr1B1 ILE 204 HG12 0.07 -0.07 -0.40 -0.04 1.49 1.05 3mr1B1 ILE 204 HG13 0.06 -0.01 -0.12 -0.04 1.21 1.10 3mr1B1 ILE 204 HG23 -0.00 0.02 -0.16 -0.04 0.93 0.75 3mr1B1 ILE 204 HD13 0.09 0.02 -0.13 -0.04 0.88 0.82 3mr1B1 ASN 205 H 0.09 0.49 0.18 -0.55 8.53 8.75 3mr1B1 ASN 205 HA 0.04 0.23 1.00 -0.75 4.76 5.28 3mr1B1 ASN 205 HB2 0.11 0.00 -0.22 -0.04 2.88 2.73 3mr1B1 ASN 205 HB3 0.08 -0.14 -0.19 -0.04 2.79 2.49 3mr1B1 ASN 205 HD21 0.05 -0.04 -0.27 -0.04 7.03 6.73 3mr1B1 ASN 205 HD22 0.06 0.28 -0.07 -0.04 7.74 7.98 3mr1B1 ALA 206 H 0.07 0.63 0.18 -0.55 8.40 8.73 3mr1B1 ALA 206 HA 0.44 0.15 0.58 -0.75 4.34 4.75 3mr1B1 ALA 206 HB3 0.13 -0.05 0.09 -0.04 1.41 1.54 3mr1B1 GLY 207 H 0.09 -0.00 -0.16 -0.55 8.43 7.82 3mr1B1 GLY 207 HA2 0.08 0.25 0.68 -0.51 4.01 4.50 3mr1B1 GLY 207 HA3 0.06 -0.14 0.33 -0.51 4.01 3.76 3mr1B1 ASN 208 H 0.05 0.02 0.10 -0.55 8.53 8.15 3mr1B1 ASN 208 HA 0.11 0.15 0.41 -0.75 4.76 4.67 3mr1B1 ASN 208 HB2 0.03 0.08 0.13 -0.04 2.88 3.08 3mr1B1 ASN 208 HB3 -0.00 -0.09 0.10 -0.04 2.79 2.76 3mr1B1 ASN 208 HD21 0.14 0.04 0.04 -0.04 7.03 7.21 3mr1B1 ASN 208 HD22 0.09 0.08 0.05 -0.04 7.74 7.92 3mr1B1 TYR 209 H 0.33 0.16 0.13 -0.55 8.29 8.35 3mr1B1 TYR 209 HA 0.03 0.12 0.22 -0.75 4.56 4.17 3mr1B1 TYR 209 HB2 -0.00 0.22 -0.04 -0.04 3.06 3.20 3mr1B1 TYR 209 HB3 0.01 -0.00 0.10 -0.04 2.98 3.04 3mr1B1 TYR 209 HD2 -0.03 -0.02 0.02 -0.04 7.15 7.08 3mr1B1 TYR 209 HE2 -0.04 0.00 -0.01 -0.04 6.85 6.76 3mr1B1 ASP 210 H -0.33 -0.03 -0.38 -0.55 8.40 7.12 3mr1B1 ASP 210 HA -0.55 0.07 0.23 -0.75 4.63 3.61 3mr1B1 ASP 210 HB2 -0.59 0.02 0.06 -0.04 2.71 2.16 3mr1B1 ASP 210 HB3 -0.22 -0.09 0.07 -0.04 2.70 2.41 3mr1B1 THR 211 H -0.09 0.16 0.22 -0.55 8.28 8.03 3mr1B1 THR 211 HA -0.00 0.15 1.10 -0.75 4.39 4.88 3mr1B1 THR 211 HB 0.06 0.04 -0.00 -0.04 4.32 4.38 3mr1B1 THR 211 HG23 0.05 0.04 -0.23 -0.04 1.22 1.04 3mr1B1 ILE 212 H 0.04 0.59 0.27 -0.55 8.25 8.60 3mr1B1 ILE 212 HA 0.03 0.15 0.85 -0.75 4.18 4.45 3mr1B1 ILE 212 HB 0.03 -0.05 0.03 -0.04 1.89 1.87 3mr1B1 ILE 212 HG12 0.01 -0.13 -0.37 -0.04 1.49 0.96 3mr1B1 ILE 212 HG13 0.02 0.04 -0.14 -0.04 1.21 1.09 3mr1B1 ILE 212 HG23 0.02 0.03 -0.17 -0.04 0.93 0.76 3mr1B1 ILE 212 HD13 -0.00 0.04 -0.12 -0.04 0.88 0.76 3mr1B1 LEU 213 H 0.06 0.17 0.09 -0.55 8.37 8.13 3mr1B1 LEU 213 HA 0.06 0.19 0.69 -0.75 4.35 4.53 3mr1B1 LEU 213 HB2 0.15 -0.01 -0.06 -0.04 1.64 1.68 3mr1B1 LEU 213 HB3 0.05 -0.03 -0.01 -0.04 1.64 1.60 3mr1B1 LEU 213 HG 0.01 0.05 -0.51 -0.04 1.64 1.15 3mr1B1 LEU 213 HD13 0.06 0.03 -0.38 -0.04 0.93 0.59 3mr1B1 LEU 213 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.71 3mr1B1 SER 214 H 0.05 0.66 0.08 -0.55 8.46 8.70 3mr1B1 SER 214 HA 0.03 0.03 0.47 -0.75 4.49 4.27 3mr1B1 SER 214 HB2 0.05 0.17 0.15 -0.04 3.95 4.28 3mr1B1 SER 214 HB3 0.07 -0.15 0.17 -0.04 3.93 3.99 3mr1B1 LYS 215 H 0.01 0.18 0.23 -0.55 8.42 8.30 3mr1B1 LYS 215 HA -0.01 0.16 0.54 -0.75 4.32 4.25 3mr1B1 LYS 215 HB2 0.00 -0.05 0.11 -0.04 1.87 1.89 3mr1B1 LYS 215 HB3 -0.00 0.05 0.06 -0.04 1.79 1.85 3mr1B1 LYS 215 HG2 0.00 0.09 0.06 -0.04 1.46 1.57 3mr1B1 LYS 215 HG3 0.00 -0.01 0.08 -0.04 1.46 1.48 3mr1B1 LYS 215 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.66 3mr1B1 LYS 215 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 3mr1B1 LYS 215 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 3mr1B1 LYS 215 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 3mr1B1 LEU 216 H 0.02 -0.01 -0.06 -0.55 8.37 7.77 3mr1B1 LEU 216 HA 0.01 0.14 0.35 -0.75 4.35 4.10 3mr1B1 LEU 216 HB2 0.02 -0.01 0.10 -0.04 1.64 1.71 3mr1B1 LEU 216 HB3 0.03 -0.09 0.09 -0.04 1.64 1.63 3mr1B1 LEU 216 HG 0.02 0.06 -0.16 -0.04 1.64 1.52 3mr1B1 LEU 216 HD13 0.01 0.01 0.02 -0.04 0.93 0.94 3mr1B1 LEU 216 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 3mr1B1 ASP 217 H 0.05 -0.07 -0.15 -0.55 8.40 7.68 3mr1B1 ASP 217 HA 0.07 0.36 1.02 -0.75 4.63 5.32 3mr1B1 ASP 217 HB2 0.12 0.10 0.16 -0.04 2.71 3.05 3mr1B1 ASP 217 HB3 0.07 0.01 0.01 -0.04 2.70 2.74 3mr1B1 GLY 218 H 0.02 0.27 -0.27 -0.55 8.43 7.90 3mr1B1 GLY 218 HA2 -0.12 0.06 0.27 -0.51 4.01 3.72 3mr1B1 GLY 218 HA3 -0.17 0.13 0.37 -0.51 4.01 3.83 3mr1B1 TRP 219 H 0.21 -0.20 -0.42 -0.55 7.97 7.01 3mr1B1 TRP 219 HA 0.10 0.24 0.97 -0.75 4.62 5.19 3mr1B1 TRP 219 HB2 0.14 -0.08 -0.01 -0.04 3.23 3.24 3mr1B1 TRP 219 HB3 0.25 0.12 -0.05 -0.04 3.23 3.52 3mr1B1 TRP 219 HD1 0.06 0.16 -0.06 -0.04 7.22 7.34 3mr1B1 TRP 219 HE1 0.10 0.05 -0.21 -0.04 10.20 10.10 3mr1B1 TRP 219 HE3 -0.13 -0.08 0.01 -0.04 7.59 7.35 3mr1B1 TRP 219 HZ2 0.06 0.13 -0.03 -0.04 7.44 7.57 3mr1B1 TRP 219 HZ3 -0.39 -0.07 -0.04 -0.04 7.13 6.59 3mr1B1 TRP 219 HH2 0.00 -0.05 -0.08 -0.04 7.19 7.02 3mr1B1 THR 220 H 0.23 -0.08 0.08 -0.55 8.28 7.96 3mr1B1 THR 220 HA 0.16 0.22 0.19 -0.75 4.39 4.21 3mr1B1 THR 220 HB 0.08 -0.11 0.14 -0.04 4.32 4.38 3mr1B1 THR 220 HG23 0.02 0.01 -0.13 -0.04 1.22 1.07 3mr1B1 VAL 221 H -0.01 0.50 0.30 -0.55 8.24 8.47 3mr1B1 VAL 221 HA -0.01 0.31 0.91 -0.75 4.13 4.59 3mr1B1 VAL 221 HB -0.26 -0.14 0.15 -0.04 2.12 1.84 3mr1B1 VAL 221 HG13 -0.10 -0.02 -0.20 -0.04 0.97 0.60 3mr1B1 VAL 221 HG23 -0.41 0.07 -0.11 -0.04 0.95 0.45 3mr1B1 THR 222 H 0.01 0.58 0.35 -0.55 8.28 8.67 3mr1B1 THR 222 HA -0.04 0.17 1.06 -0.75 4.39 4.81 3mr1B1 THR 222 HB 0.15 0.10 0.03 -0.04 4.32 4.57 3mr1B1 THR 222 HG23 -0.09 -0.02 -0.22 -0.04 1.22 0.85 3mr1B1 THR 223 H 0.08 0.61 0.24 -0.55 8.28 8.66 3mr1B1 THR 223 HA 0.03 0.18 0.67 -0.75 4.39 4.51 3mr1B1 THR 223 HB 0.04 -0.14 0.03 -0.04 4.32 4.20 3mr1B1 THR 223 HG23 0.05 0.05 -0.13 -0.04 1.22 1.15 3mr1B1 ARG 224 H -0.01 0.75 0.27 -0.55 8.46 8.91 3mr1B1 ARG 224 HA 0.01 0.00 0.34 -0.75 4.34 3.93 3mr1B1 ARG 224 HB2 -0.05 0.00 -0.14 -0.04 1.90 1.67 3mr1B1 ARG 224 HB3 -0.04 0.00 -0.02 -0.04 1.80 1.70 3mr1B1 ARG 224 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 3mr1B1 ARG 224 HG3 -0.02 0.01 -0.10 -0.04 1.67 1.53 3mr1B1 ARG 224 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.13 3mr1B1 ARG 224 HD3 -0.04 0.00 -0.06 -0.04 3.22 3.08 3mr1B1 ASP 225 H -0.00 0.12 -0.11 -0.55 8.40 7.87 3mr1B1 ASP 225 HA -0.01 0.22 0.52 -0.75 4.63 4.61 3mr1B1 ASP 225 HB2 0.00 0.08 0.15 -0.04 2.71 2.90 3mr1B1 ASP 225 HB3 -0.00 0.00 0.08 -0.04 2.70 2.74 3mr1B1 LYS 226 H 0.03 0.22 -0.64 -0.55 8.42 7.48 3mr1B1 LYS 226 HA -0.01 0.08 0.26 -0.75 4.32 3.90 3mr1B1 LYS 226 HB2 -0.09 0.16 0.16 -0.04 1.87 2.06 3mr1B1 LYS 226 HB3 -0.28 -0.07 0.16 -0.04 1.79 1.56 3mr1B1 LYS 226 HG2 -0.05 0.04 -0.43 -0.04 1.46 0.98 3mr1B1 LYS 226 HG3 -0.09 -0.02 -0.09 -0.04 1.46 1.21 3mr1B1 LYS 226 HD2 -0.22 -0.05 -0.01 -0.04 1.69 1.36 3mr1B1 LYS 226 HD3 -0.11 0.02 -0.01 -0.04 1.68 1.55 3mr1B1 LYS 226 HE2 0.03 -0.06 -0.03 -0.04 2.99 2.89 3mr1B1 LYS 226 HE3 0.01 0.15 -0.01 -0.04 2.99 3.10 3mr1B1 SER 227 H 0.03 -0.13 -0.43 -0.55 8.46 7.38 3mr1B1 SER 227 HA 0.03 0.13 0.56 -0.75 4.49 4.46 3mr1B1 SER 227 HB2 0.06 0.02 0.09 -0.04 3.95 4.08 3mr1B1 SER 227 HB3 0.04 0.03 0.03 -0.04 3.93 3.99 3mr1B1 LEU 228 H 0.06 0.07 0.11 -0.55 8.37 8.07 3mr1B1 LEU 228 HA 0.07 0.11 0.27 -0.75 4.35 4.06 3mr1B1 LEU 228 HB2 0.04 -0.05 0.03 -0.04 1.64 1.62 3mr1B1 LEU 228 HB3 0.03 0.11 -0.02 -0.04 1.64 1.73 3mr1B1 LEU 228 HG 0.05 -0.03 0.06 -0.04 1.64 1.68 3mr1B1 LEU 228 HD13 0.04 0.01 -0.00 -0.04 0.93 0.93 3mr1B1 LEU 228 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 3mr1B1 SER 229 H 0.03 0.60 0.18 -0.55 8.46 8.72 3mr1B1 SER 229 HA 0.01 0.22 0.87 -0.75 4.49 4.84 3mr1B1 SER 229 HB2 0.03 -0.08 -0.24 -0.04 3.95 3.61 3mr1B1 SER 229 HB3 0.00 0.13 -0.24 -0.04 3.93 3.78 3mr1B1 ALA 230 H -0.01 0.64 0.31 -0.55 8.40 8.80 3mr1B1 ALA 230 HA -0.03 0.18 0.84 -0.75 4.34 4.57 3mr1B1 ALA 230 HB3 0.01 -0.00 -0.08 -0.04 1.41 1.30 3mr1B1 GLN 231 H -0.11 0.22 0.15 -0.55 8.47 8.18 3mr1B1 GLN 231 HA 0.05 0.40 0.85 -0.75 4.36 4.91 3mr1B1 GLN 231 HB2 -0.02 0.03 -0.18 -0.04 2.15 1.95 3mr1B1 GLN 231 HB3 -0.06 -0.11 -0.08 -0.04 2.02 1.73 3mr1B1 GLN 231 HG2 0.00 -0.10 -0.45 -0.04 2.40 1.81 3mr1B1 GLN 231 HG3 0.04 0.27 -0.33 -0.04 2.39 2.32 3mr1B1 GLN 231 HE21 0.01 -0.12 -0.17 -0.04 6.97 6.65 3mr1B1 GLN 231 HE22 0.05 0.37 -0.23 -0.04 7.69 7.84 3mr1B1 PHE 232 H 0.18 0.42 0.16 -0.55 8.34 8.56 3mr1B1 PHE 232 HA -0.03 0.14 0.37 -0.75 4.62 4.34 3mr1B1 PHE 232 HB2 -0.05 0.01 0.03 -0.04 3.15 3.10 3mr1B1 PHE 232 HB3 -0.09 0.05 0.11 -0.04 3.06 3.09 3mr1B1 PHE 232 HD2 0.01 0.04 -0.09 -0.04 7.28 7.20 3mr1B1 PHE 232 HE2 -0.06 0.06 0.09 -0.04 7.38 7.43 3mr1B1 PHE 232 HZ -0.13 0.03 0.05 -0.04 7.32 7.23 3mr1B1 GLU 233 H 0.02 0.55 0.32 -0.55 8.60 8.95 3mr1B1 GLU 233 HA 0.03 0.41 0.94 -0.75 4.29 4.93 3mr1B1 GLU 233 HB2 0.06 0.05 -0.20 -0.04 2.09 1.96 3mr1B1 GLU 233 HB3 0.05 -0.20 0.00 -0.04 1.99 1.80 3mr1B1 GLU 233 HG2 0.08 0.10 -0.37 -0.04 2.34 2.11 3mr1B1 GLU 233 HG3 0.08 0.02 -0.16 -0.04 2.34 2.24 3mr1B1 HIS 234 H 0.07 0.44 0.36 -0.55 8.41 8.74 3mr1B1 HIS 234 HA 0.05 0.19 0.94 -0.75 4.63 5.05 3mr1B1 HIS 234 HB2 -0.03 -0.01 0.09 -0.04 3.26 3.27 3mr1B1 HIS 234 HB3 -0.02 0.00 -0.03 -0.04 3.20 3.11 3mr1B1 HIS 234 HD2 -0.06 -0.01 -0.06 -0.04 6.97 6.78 3mr1B1 HIS 234 HE1 0.07 0.12 0.08 -0.04 7.75 7.98 3mr1B1 THR 235 H 0.17 0.10 0.28 -0.55 8.28 8.28 3mr1B1 THR 235 HA 0.06 0.22 0.96 -0.75 4.39 4.87 3mr1B1 THR 235 HB 0.13 -0.13 0.23 -0.04 4.32 4.51 3mr1B1 THR 235 HG23 0.11 0.04 -0.02 -0.04 1.22 1.31 3mr1B1 ILE 236 H -0.09 0.76 0.42 -0.55 8.25 8.78 3mr1B1 ILE 236 HA -0.40 0.10 1.16 -0.75 4.18 4.29 3mr1B1 ILE 236 HB -0.20 0.02 0.05 -0.04 1.89 1.72 3mr1B1 ILE 236 HG12 -0.47 0.10 -0.07 -0.04 1.49 1.01 3mr1B1 ILE 236 HG13 -0.72 -0.03 -0.35 -0.04 1.21 0.07 3mr1B1 ILE 236 HG23 -0.12 -0.02 -0.26 -0.04 0.93 0.50 3mr1B1 ILE 236 HD13 -0.19 -0.01 -0.14 -0.04 0.88 0.50 3mr1B1 GLY 237 H -0.50 0.58 0.43 -0.55 8.43 8.39 3mr1B1 GLY 237 HA2 0.12 0.39 1.04 -0.51 4.01 5.05 3mr1B1 GLY 237 HA3 0.01 -0.04 0.36 -0.51 4.01 3.82 3mr1B1 VAL 238 H 0.19 0.55 0.28 -0.55 8.24 8.71 3mr1B1 VAL 238 HA 0.13 0.22 0.89 -0.75 4.13 4.62 3mr1B1 VAL 238 HB 0.20 -0.09 0.27 -0.04 2.12 2.46 3mr1B1 VAL 238 HG13 0.14 0.05 -0.35 -0.04 0.97 0.76 3mr1B1 VAL 238 HG23 0.21 0.02 -0.06 -0.04 0.95 1.07 3mr1B1 THR 239 H 0.10 0.42 0.02 -0.55 8.28 8.27 3mr1B1 THR 239 HA 0.06 0.13 0.59 -0.75 4.39 4.42 3mr1B1 THR 239 HB -0.07 -0.11 0.12 -0.04 4.32 4.22 3mr1B1 THR 239 HG23 -0.01 0.04 -0.25 -0.04 1.22 0.96 3mr1B1 LYS 240 H -0.05 0.12 0.12 -0.55 8.42 8.06 3mr1B1 LYS 240 HA 0.01 0.10 0.54 -0.75 4.32 4.21 3mr1B1 ASP 241 H -0.02 -0.08 -0.13 -0.55 8.40 7.62 3mr1B1 ASP 241 HA 0.00 0.26 0.79 -0.75 4.63 4.93 3mr1B1 ASP 241 HB2 -0.05 -0.03 -0.04 -0.04 2.71 2.55 3mr1B1 ASP 241 HB3 -0.02 0.06 0.07 -0.04 2.70 2.77 3mr1B1 GLY 242 H 0.00 -0.09 -0.19 -0.55 8.43 7.61 3mr1B1 GLY 242 HA2 0.09 0.32 0.75 -0.51 4.01 4.66 3mr1B1 GLY 242 HA3 -0.04 -0.02 0.34 -0.51 4.01 3.78 3mr1B1 PHE 243 H -0.36 0.23 0.21 -0.55 8.34 7.87 3mr1B1 PHE 243 HA -0.04 0.20 1.02 -0.75 4.62 5.05 3mr1B1 PHE 243 HB2 -0.13 -0.04 0.02 -0.04 3.15 2.96 3mr1B1 PHE 243 HB3 -0.04 0.12 -0.12 -0.04 3.06 2.98 3mr1B1 PHE 243 HD2 -0.09 0.06 -0.18 -0.04 7.28 7.04 3mr1B1 PHE 243 HE2 -0.07 0.01 -0.06 -0.04 7.38 7.22 3mr1B1 PHE 243 HZ -0.06 -0.01 -0.06 -0.04 7.32 7.15 3mr1B1 GLU 244 H -0.06 0.58 0.34 -0.55 8.60 8.92 3mr1B1 GLU 244 HA -0.23 0.13 0.63 -0.75 4.29 4.06 3mr1B1 GLU 244 HB2 -0.14 0.02 -0.04 -0.04 2.09 1.89 3mr1B1 GLU 244 HB3 -0.24 -0.04 0.06 -0.04 1.99 1.72 3mr1B1 GLU 244 HG2 -0.48 0.01 -0.43 -0.04 2.34 1.39 3mr1B1 GLU 244 HG3 -0.18 0.04 -0.02 -0.04 2.34 2.15 3mr1B1 ILE 245 H -0.13 0.20 0.08 -0.55 8.25 7.84 3mr1B1 ILE 245 HA -0.27 0.17 0.90 -0.75 4.18 4.23 3mr1B1 ILE 245 HB -0.18 0.01 0.11 -0.04 1.89 1.79 3mr1B1 ILE 245 HG12 -0.14 0.04 -0.08 -0.04 1.49 1.27 3mr1B1 ILE 245 HG13 0.20 -0.07 -0.10 -0.04 1.21 1.20 3mr1B1 ILE 245 HG23 -0.64 -0.01 -0.17 -0.04 0.93 0.06 3mr1B1 ILE 245 HD13 -0.11 0.02 -0.05 -0.04 0.88 0.70 3mr1B1 PHE 246 H -0.28 0.55 0.32 -0.55 8.34 8.38 3mr1B1 PHE 246 HA -0.10 0.08 0.51 -0.75 4.62 4.36 3mr1B1 PHE 246 HB2 -0.14 0.02 0.05 -0.04 3.15 3.04 3mr1B1 PHE 246 HB3 -0.15 0.11 -0.01 -0.04 3.06 2.97 3mr1B1 PHE 246 HD2 -0.24 0.00 -0.23 -0.04 7.28 6.78 3mr1B1 PHE 246 HE2 -0.46 0.05 -0.19 -0.04 7.38 6.73 3mr1B1 PHE 246 HZ -1.02 -0.04 -0.08 -0.04 7.32 6.13 3mr1B1 THR 247 H 0.02 0.17 -0.02 -0.55 8.28 7.90 3mr1B1 THR 247 HA 0.08 0.30 0.45 -0.75 4.39 4.46 3mr1B1 THR 247 HB 0.21 0.05 0.20 -0.04 4.32 4.74 3mr1B1 THR 247 HG23 0.11 0.06 -0.04 -0.04 1.22 1.31 3mr1B1 LEU 248 H 0.01 0.38 -0.53 -0.55 8.37 7.67 3mr1B1 LEU 248 HA 0.06 0.22 0.66 -0.75 4.35 4.53 3mr1B1 LEU 248 HB2 -0.03 0.08 -0.00 -0.04 1.64 1.64 3mr1B1 LEU 248 HB3 -0.01 -0.00 0.04 -0.04 1.64 1.63 3mr1B1 LEU 248 HG -0.20 -0.08 -0.22 -0.04 1.64 1.10 3mr1B1 LEU 248 HD13 -0.07 0.02 0.01 -0.04 0.93 0.86 3mr1B1 LEU 248 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84