============================================================================= 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 6 0.900 30.633 -16.652 87.293 -99.200 -91.000 PHE 11 1.000 33.806 -10.624 84.230 -99.200 -91.000 PHE 27 1.000 38.967 -25.776 61.398 -99.200 -91.000 HIS 31 0.900 37.676 -26.846 56.048 -99.200 -91.000 HIS 46 0.900 35.358 -34.716 68.463 -99.200 -91.000 PHE 48 1.000 40.248 -24.794 65.492 -99.200 -91.000 HIS 52 0.900 42.945 -25.236 68.686 -99.200 -91.000 TYR 61 0.840 23.746 -30.604 78.007 -99.200 -91.000 PHE 64 1.000 23.418 -32.580 69.244 -99.200 -91.000 HIS 74 0.900 12.381 -26.926 57.054 -99.200 -91.000 HIS 78 0.900 18.774 -26.770 70.693 -99.200 -91.000 TRP 103 1.040 36.366 -21.463 84.006 -99.200 -91.000 TRP6 103 1.020 34.804 -20.164 85.230 -99.200 -91.000 TYR 104 0.840 30.367 -26.180 80.234 -99.200 -91.000 TYR 111 0.840 29.532 -20.457 59.487 -99.200 -91.000 TYR 112 0.840 25.762 -14.960 52.976 -99.200 -91.000 TYR 128 0.840 26.029 -9.352 63.857 -99.200 -91.000 TYR 149 0.840 10.344 -2.906 74.106 -99.200 -91.000 TYR 154 0.840 16.987 -4.202 64.159 -99.200 -91.000 HIS 158 0.900 14.406 -4.095 60.675 -99.200 -91.000 TYR 160 0.840 12.851 -10.786 58.590 -99.200 -91.000 TYR 166 0.840 12.923 -24.775 71.479 -99.200 -91.000 HIS 169 0.900 22.764 -21.288 77.757 -99.200 -91.000 PHE 175 1.000 25.966 -26.509 76.688 -99.200 -91.000 HIS 176 0.900 22.153 -25.645 78.107 -99.200 -91.000 TYR 184 0.840 8.939 -14.438 74.786 -99.200 -91.000 PHE 198 1.000 31.151 -14.785 83.778 -99.200 -91.000 PHE 199 1.000 23.156 -12.192 80.401 -99.200 -91.000 TYR 210 0.840 4.161 -17.457 67.894 -99.200 -91.000 TRP 220 1.040 18.774 -33.848 71.167 -99.200 -91.000 TRP6 220 1.020 19.334 -32.211 72.781 -99.200 -91.000 PHE 233 1.000 24.388 -14.198 62.876 -99.200 -91.000 HIS 235 0.900 28.828 -12.759 69.806 -99.200 -91.000 PHE 244 1.000 28.046 -4.927 75.222 -99.200 -91.000 PHE 247 1.000 33.123 -13.327 79.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mr1C1 SER 0 HA 0.00 -0.11 0.21 -0.75 4.49 3.85 3mr1C1 SER 0 HB2 0.00 0.02 -0.00 -0.04 3.95 3.93 3mr1C1 SER 0 HB3 0.01 -0.03 0.05 -0.04 3.93 3.91 3mr1C1 MET 1 H 0.00 0.04 0.06 -0.55 8.47 8.02 3mr1C1 MET 1 HA 0.01 0.06 0.47 -0.75 4.52 4.30 3mr1C1 MET 1 HB2 -0.00 -0.01 0.03 -0.04 2.15 2.13 3mr1C1 MET 1 HB3 0.01 0.06 0.08 -0.04 2.03 2.13 3mr1C1 MET 1 HG2 0.00 0.01 -0.02 -0.04 2.63 2.58 3mr1C1 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 3mr1C1 MET 1 HE3 0.01 -0.01 0.02 -0.04 2.10 2.08 3mr1C1 ILE 2 H 0.02 0.05 0.12 -0.55 8.25 7.89 3mr1C1 ILE 2 HA 0.04 0.05 0.49 -0.75 4.18 4.01 3mr1C1 ILE 2 HB 0.04 -0.03 0.00 -0.04 1.89 1.86 3mr1C1 ILE 2 HG12 0.02 -0.06 0.11 -0.04 1.49 1.52 3mr1C1 ILE 2 HG13 0.03 -0.00 0.01 -0.04 1.21 1.21 3mr1C1 ILE 2 HG23 0.09 0.08 -0.03 -0.04 0.93 1.03 3mr1C1 ILE 2 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 3mr1C1 LYS 3 H 0.04 0.11 0.18 -0.55 8.42 8.19 3mr1C1 LYS 3 HA -0.08 0.04 0.42 -0.75 4.32 3.95 3mr1C1 LYS 3 HB2 0.02 -0.01 0.16 -0.04 1.87 1.99 3mr1C1 LYS 3 HB3 -0.35 0.02 -0.02 -0.04 1.79 1.40 3mr1C1 LYS 3 HG2 -0.06 0.01 0.02 -0.04 1.46 1.39 3mr1C1 LYS 3 HG3 -0.00 0.06 0.05 -0.04 1.46 1.53 3mr1C1 LYS 3 HD2 0.08 -0.02 0.01 -0.04 1.69 1.71 3mr1C1 LYS 3 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 3mr1C1 LYS 3 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.90 3mr1C1 LYS 3 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3mr1C1 ILE 4 H -0.13 0.14 0.19 -0.55 8.25 7.90 3mr1C1 ILE 4 HA -0.05 0.19 0.67 -0.75 4.18 4.24 3mr1C1 ILE 4 HB -0.04 -0.07 0.13 -0.04 1.89 1.87 3mr1C1 ILE 4 HG12 -0.01 0.06 -0.06 -0.04 1.49 1.44 3mr1C1 ILE 4 HG13 0.01 -0.04 -0.02 -0.04 1.21 1.13 3mr1C1 ILE 4 HG23 0.03 0.03 -0.07 -0.04 0.93 0.88 3mr1C1 ILE 4 HD13 0.03 0.07 -0.23 -0.04 0.88 0.71 3mr1C1 HIS 5 H -0.04 0.55 0.30 -0.55 8.41 8.67 3mr1C1 HIS 5 HA 0.00 0.09 0.91 -0.75 4.63 4.88 3mr1C1 HIS 5 HB2 -0.78 0.09 0.12 -0.04 3.26 2.64 3mr1C1 HIS 5 HB3 -0.10 -0.10 0.04 -0.04 3.20 3.00 3mr1C1 HIS 5 HD2 -0.69 0.29 0.11 -0.04 6.97 6.62 3mr1C1 HIS 5 HE1 0.25 -0.10 0.03 -0.04 7.75 7.88 3mr1C1 THR 6 H 0.20 0.08 0.18 -0.55 8.28 8.19 3mr1C1 THR 6 HA 0.16 0.24 0.69 -0.75 4.39 4.73 3mr1C1 THR 6 HB 0.09 -0.07 0.17 -0.04 4.32 4.47 3mr1C1 THR 6 HG23 0.07 0.05 -0.00 -0.04 1.22 1.29 3mr1C1 GLU 7 H 0.07 0.20 0.16 -0.55 8.60 8.48 3mr1C1 GLU 7 HA 0.05 0.09 0.38 -0.75 4.29 4.06 3mr1C1 GLU 7 HB2 -0.08 0.06 0.14 -0.04 2.09 2.17 3mr1C1 GLU 7 HB3 0.00 -0.01 0.16 -0.04 1.99 2.11 3mr1C1 GLU 7 HG2 -0.04 0.05 -0.00 -0.04 2.34 2.31 3mr1C1 GLU 7 HG3 -0.00 0.01 -0.23 -0.04 2.34 2.07 3mr1C1 LYS 8 H 0.08 0.11 -0.11 -0.55 8.42 7.94 3mr1C1 LYS 8 HA 0.01 0.08 0.42 -0.75 4.32 4.08 3mr1C1 ASP 9 H 0.13 0.20 -0.28 -0.55 8.40 7.91 3mr1C1 ASP 9 HA -0.54 0.09 0.54 -0.75 4.63 3.97 3mr1C1 ASP 9 HB2 0.27 0.17 0.07 -0.04 2.71 3.18 3mr1C1 ASP 9 HB3 0.02 0.03 0.01 -0.04 2.70 2.72 3mr1C1 PHE 10 H 0.39 0.34 -0.13 -0.55 8.34 8.39 3mr1C1 PHE 10 HA -0.21 0.05 0.43 -0.75 4.62 4.13 3mr1C1 PHE 10 HB2 0.05 0.19 0.20 -0.04 3.15 3.55 3mr1C1 PHE 10 HB3 0.10 -0.02 -0.06 -0.04 3.06 3.04 3mr1C1 PHE 10 HD2 0.24 0.10 -0.16 -0.04 7.28 7.42 3mr1C1 PHE 10 HE2 0.16 0.07 -0.19 -0.04 7.38 7.38 3mr1C1 PHE 10 HZ 0.23 0.17 -0.01 -0.04 7.32 7.68 3mr1C1 ILE 11 H 0.00 0.39 -0.18 -0.55 8.25 7.91 3mr1C1 ILE 11 HA -0.05 0.03 0.37 -0.75 4.18 3.77 3mr1C1 ILE 11 HB -0.09 0.17 0.14 -0.04 1.89 2.07 3mr1C1 ILE 11 HG12 -0.01 -0.01 0.01 -0.04 1.49 1.44 3mr1C1 ILE 11 HG13 0.02 0.07 0.04 -0.04 1.21 1.30 3mr1C1 ILE 11 HG23 -0.07 0.00 -0.09 -0.04 0.93 0.73 3mr1C1 ILE 11 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 3mr1C1 LYS 12 H -0.42 0.30 -0.19 -0.55 8.42 7.55 3mr1C1 LYS 12 HA -0.35 0.04 0.46 -0.75 4.32 3.72 3mr1C1 LYS 12 HB2 -1.57 0.08 0.17 -0.04 1.87 0.51 3mr1C1 LYS 12 HB3 -1.64 0.03 0.02 -0.04 1.79 0.16 3mr1C1 LYS 12 HG2 -0.29 0.03 0.10 -0.04 1.46 1.25 3mr1C1 LYS 12 HG3 -0.30 -0.02 0.04 -0.04 1.46 1.14 3mr1C1 LYS 12 HD2 0.05 0.10 0.05 -0.04 1.69 1.85 3mr1C1 LYS 12 HD3 -0.16 -0.04 0.05 -0.04 1.68 1.49 3mr1C1 LYS 12 HE2 -0.04 -0.04 -0.00 -0.04 2.99 2.87 3mr1C1 LYS 12 HE3 0.06 -0.01 0.02 -0.04 2.99 3.01 3mr1C1 MET 13 H -0.82 0.51 -0.20 -0.55 8.47 7.41 3mr1C1 MET 13 HA -0.53 0.04 0.43 -0.75 4.52 3.70 3mr1C1 MET 13 HB2 -1.65 0.08 0.15 -0.04 2.15 0.69 3mr1C1 MET 13 HB3 -2.14 -0.06 -0.03 -0.04 2.03 -0.24 3mr1C1 MET 13 HG2 -0.91 0.05 0.01 -0.04 2.63 1.75 3mr1C1 MET 13 HG3 -1.67 -0.03 -0.03 -0.04 2.56 0.80 3mr1C1 MET 13 HE3 -0.34 0.01 -0.05 -0.04 2.10 1.69 3mr1C1 ARG 14 H -0.40 0.61 -0.10 -0.55 8.46 8.02 3mr1C1 ARG 14 HA 0.06 0.03 0.56 -0.75 4.34 4.23 3mr1C1 ARG 14 HB2 -0.05 0.15 0.15 -0.04 1.90 2.11 3mr1C1 ARG 14 HB3 0.02 -0.04 0.01 -0.04 1.80 1.76 3mr1C1 ARG 14 HG2 0.24 -0.04 0.01 -0.04 1.67 1.84 3mr1C1 ARG 14 HG3 0.21 0.17 0.02 -0.04 1.67 2.03 3mr1C1 ARG 14 HD2 0.05 -0.03 -0.07 -0.04 3.22 3.13 3mr1C1 ARG 14 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.20 3mr1C1 ALA 15 H -0.17 0.43 -0.21 -0.55 8.40 7.90 3mr1C1 ALA 15 HA -0.05 0.03 0.50 -0.75 4.34 4.07 3mr1C1 ALA 15 HB3 -0.08 0.04 0.09 -0.04 1.41 1.42 3mr1C1 ALA 16 H -0.14 0.51 -0.05 -0.55 8.40 8.18 3mr1C1 ALA 16 HA -0.05 0.02 0.46 -0.75 4.34 4.02 3mr1C1 ALA 16 HB3 -0.04 0.03 -0.12 -0.04 1.41 1.24 3mr1C1 GLY 17 H -0.12 0.68 -0.19 -0.55 8.43 8.26 3mr1C1 GLY 17 HA2 0.02 -0.14 0.31 -0.51 4.01 3.69 3mr1C1 GLY 17 HA3 0.03 0.12 0.05 -0.51 4.01 3.71 3mr1C1 LYS 18 H -0.00 0.61 -0.14 -0.55 8.42 8.34 3mr1C1 LYS 18 HA 0.03 -0.03 0.49 -0.75 4.32 4.05 3mr1C1 LYS 18 HB2 0.01 0.10 0.18 -0.04 1.87 2.13 3mr1C1 LYS 18 HB3 0.00 0.09 0.16 -0.04 1.79 2.01 3mr1C1 LYS 18 HG2 0.03 -0.03 -0.17 -0.04 1.46 1.24 3mr1C1 LYS 18 HG3 0.03 -0.05 0.03 -0.04 1.46 1.42 3mr1C1 LYS 18 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 3mr1C1 LYS 18 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 3mr1C1 LYS 18 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 3mr1C1 LYS 18 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3mr1C1 LEU 19 H -0.01 0.51 -0.21 -0.55 8.37 8.11 3mr1C1 LEU 19 HA 0.00 0.01 0.45 -0.75 4.35 4.06 3mr1C1 LEU 19 HB2 -0.03 0.04 0.10 -0.04 1.64 1.70 3mr1C1 LEU 19 HB3 -0.03 0.10 0.14 -0.04 1.64 1.80 3mr1C1 LEU 19 HG -0.04 -0.06 -0.27 -0.04 1.64 1.23 3mr1C1 LEU 19 HD13 -0.29 -0.01 -0.00 -0.04 0.93 0.59 3mr1C1 LEU 19 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.74 3mr1C1 ALA 20 H 0.01 0.54 -0.14 -0.55 8.40 8.26 3mr1C1 ALA 20 HA 0.02 -0.01 0.42 -0.75 4.34 4.01 3mr1C1 ALA 20 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 3mr1C1 ALA 21 H 0.05 0.50 -0.20 -0.55 8.40 8.20 3mr1C1 ALA 21 HA 0.07 0.02 0.47 -0.75 4.34 4.14 3mr1C1 ALA 21 HB3 0.07 0.05 0.04 -0.04 1.41 1.53 3mr1C1 GLU 22 H 0.05 0.59 -0.13 -0.55 8.60 8.57 3mr1C1 GLU 22 HA 0.05 -0.01 0.50 -0.75 4.29 4.08 3mr1C1 GLU 22 HB2 0.11 0.13 0.14 -0.04 2.09 2.43 3mr1C1 GLU 22 HB3 0.21 -0.06 0.02 -0.04 1.99 2.12 3mr1C1 GLU 22 HG2 0.08 -0.07 0.02 -0.04 2.34 2.33 3mr1C1 GLU 22 HG3 0.06 0.21 0.06 -0.04 2.34 2.63 3mr1C1 THR 23 H 0.04 0.51 -0.27 -0.55 8.28 8.01 3mr1C1 THR 23 HA -0.60 0.01 0.51 -0.75 4.39 3.56 3mr1C1 THR 23 HB 0.02 0.16 0.12 -0.04 4.32 4.57 3mr1C1 THR 23 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.11 3mr1C1 LEU 24 H 0.03 0.43 -0.16 -0.55 8.37 8.13 3mr1C1 LEU 24 HA 0.09 -0.01 0.40 -0.75 4.35 4.08 3mr1C1 LEU 24 HB2 0.08 0.15 0.13 -0.04 1.64 1.96 3mr1C1 LEU 24 HB3 0.16 -0.04 0.00 -0.04 1.64 1.72 3mr1C1 LEU 24 HG 0.07 0.12 0.01 -0.04 1.64 1.80 3mr1C1 LEU 24 HD13 0.08 0.00 -0.23 -0.04 0.93 0.74 3mr1C1 LEU 24 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.87 3mr1C1 ASP 25 H 0.03 0.55 -0.11 -0.55 8.40 8.33 3mr1C1 ASP 25 HA 0.04 0.02 0.53 -0.75 4.63 4.48 3mr1C1 ASP 25 HB2 0.04 0.08 0.19 -0.04 2.71 2.97 3mr1C1 ASP 25 HB3 0.04 -0.05 -0.01 -0.04 2.70 2.64 3mr1C1 PHE 26 H -0.01 0.65 -0.14 -0.55 8.34 8.29 3mr1C1 PHE 26 HA -0.10 -0.03 0.32 -0.75 4.62 4.06 3mr1C1 PHE 26 HB2 -0.57 -0.04 0.10 -0.04 3.15 2.61 3mr1C1 PHE 26 HB3 -0.83 0.16 0.23 -0.04 3.06 2.58 3mr1C1 PHE 26 HD2 -0.23 0.05 -0.03 -0.04 7.28 7.03 3mr1C1 PHE 26 HE2 0.04 -0.05 -0.24 -0.04 7.38 7.09 3mr1C1 PHE 26 HZ -0.02 -0.04 -0.06 -0.04 7.32 7.15 3mr1C1 ILE 27 H -0.07 0.43 -0.33 -0.55 8.25 7.73 3mr1C1 ILE 27 HA -0.48 0.02 0.24 -0.75 4.18 3.21 3mr1C1 ILE 27 HB -0.09 0.07 0.03 -0.04 1.89 1.86 3mr1C1 ILE 27 HG12 -0.17 -0.04 -0.06 -0.04 1.49 1.18 3mr1C1 ILE 27 HG13 -0.23 -0.04 -0.05 -0.04 1.21 0.85 3mr1C1 ILE 27 HG23 -0.22 0.03 -0.08 -0.04 0.93 0.61 3mr1C1 ILE 27 HD13 -0.20 -0.02 -0.01 -0.04 0.88 0.61 3mr1C1 THR 28 H -0.01 0.44 -0.39 -0.55 8.28 7.77 3mr1C1 THR 28 HA 0.19 -0.02 0.26 -0.75 4.39 4.07 3mr1C1 THR 28 HB 0.00 0.00 0.15 -0.04 4.32 4.43 3mr1C1 THR 28 HG23 0.05 -0.03 -0.02 -0.04 1.22 1.18 3mr1C1 ASP 29 H -0.16 0.24 -0.16 -0.55 8.40 7.78 3mr1C1 ASP 29 HA -0.11 0.08 0.29 -0.75 4.63 4.14 3mr1C1 ASP 29 HB2 -0.32 0.06 0.07 -0.04 2.71 2.47 3mr1C1 ASP 29 HB3 -0.22 -0.03 0.09 -0.04 2.70 2.50 3mr1C1 HIS 30 H -0.19 0.45 -0.38 -0.55 8.41 7.74 3mr1C1 HIS 30 HA -0.10 0.09 0.58 -0.75 4.63 4.45 3mr1C1 HIS 30 HB2 -0.23 0.11 0.03 -0.04 3.26 3.14 3mr1C1 HIS 30 HB3 -0.13 -0.12 0.05 -0.04 3.20 2.96 3mr1C1 HIS 30 HD2 -0.73 0.15 -0.00 -0.04 6.97 6.35 3mr1C1 HIS 30 HE1 -0.05 -0.03 -0.05 -0.04 7.75 7.58 3mr1C1 VAL 31 H -0.06 0.49 -0.16 -0.55 8.24 7.96 3mr1C1 VAL 31 HA -0.05 -0.06 0.55 -0.75 4.13 3.82 3mr1C1 VAL 31 HB 0.00 0.18 0.18 -0.04 2.12 2.44 3mr1C1 VAL 31 HG13 0.01 -0.04 -0.22 -0.04 0.97 0.68 3mr1C1 VAL 31 HG23 -0.32 0.01 -0.09 -0.04 0.95 0.50 3mr1C1 LYS 32 H -0.01 0.26 0.18 -0.55 8.42 8.30 3mr1C1 LYS 32 HA 0.01 -0.02 0.46 -0.75 4.32 4.02 3mr1C1 LYS 32 HB2 0.00 -0.07 0.10 -0.04 1.87 1.86 3mr1C1 LYS 32 HB3 -0.01 0.21 -0.36 -0.04 1.79 1.59 3mr1C1 LYS 32 HG2 -0.00 0.03 -0.16 -0.04 1.46 1.29 3mr1C1 LYS 32 HG3 0.00 0.17 -0.23 -0.04 1.46 1.36 3mr1C1 LYS 32 HD2 -0.00 -0.05 -0.06 -0.04 1.69 1.53 3mr1C1 LYS 32 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.53 3mr1C1 LYS 32 HE2 -0.04 0.18 -0.14 -0.04 2.99 2.95 3mr1C1 LYS 32 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 3mr1C1 PRO 33 HA 0.01 0.02 0.16 -0.51 4.44 4.12 3mr1C1 PRO 33 HB2 0.00 0.07 -0.01 -0.04 2.28 2.31 3mr1C1 PRO 33 HB3 0.01 -0.07 0.05 -0.04 2.02 1.97 3mr1C1 PRO 33 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 3mr1C1 PRO 33 HG3 0.01 -0.01 -0.13 -0.04 2.03 1.86 3mr1C1 PRO 33 HD2 0.01 0.17 0.17 -0.04 3.68 3.98 3mr1C1 PRO 33 HD3 0.02 0.02 0.10 -0.04 3.65 3.75 3mr1C1 ASN 34 H 0.00 0.75 0.25 -0.55 8.53 8.99 3mr1C1 ASN 34 HA 0.00 0.01 0.38 -0.75 4.76 4.40 3mr1C1 ASN 34 HB2 0.00 0.19 -0.15 -0.04 2.88 2.88 3mr1C1 ASN 34 HB3 0.00 -0.03 0.20 -0.04 2.79 2.92 3mr1C1 ASN 34 HD21 0.00 -0.03 -0.03 -0.04 7.03 6.93 3mr1C1 ASN 34 HD22 0.00 0.06 -0.20 -0.04 7.74 7.56 3mr1C1 VAL 35 H -0.00 0.31 -0.16 -0.55 8.24 7.85 3mr1C1 VAL 35 HA -0.00 0.15 0.93 -0.75 4.13 4.45 3mr1C1 VAL 35 HB -0.01 -0.10 0.15 -0.04 2.12 2.13 3mr1C1 VAL 35 HG13 0.00 0.09 -0.10 -0.04 0.97 0.92 3mr1C1 VAL 35 HG23 -0.01 0.10 -0.05 -0.04 0.95 0.95 3mr1C1 THR 36 H -0.01 0.09 0.17 -0.55 8.28 7.98 3mr1C1 THR 36 HA -0.01 0.36 0.67 -0.75 4.39 4.66 3mr1C1 THR 36 HB -0.01 0.15 0.16 -0.04 4.32 4.57 3mr1C1 THR 36 HG23 -0.01 0.05 -0.22 -0.04 1.22 1.01 3mr1C1 THR 37 H -0.01 0.29 0.20 -0.55 8.28 8.21 3mr1C1 THR 37 HA -0.03 0.15 0.61 -0.75 4.39 4.36 3mr1C1 THR 37 HB -0.01 0.03 0.03 -0.04 4.32 4.32 3mr1C1 THR 37 HG23 -0.02 0.04 -0.05 -0.04 1.22 1.15 3mr1C1 ASN 38 H -0.02 0.56 0.04 -0.55 8.53 8.56 3mr1C1 ASN 38 HA -0.02 0.10 0.54 -0.75 4.76 4.62 3mr1C1 ASN 38 HB2 -0.02 0.04 -0.06 -0.04 2.88 2.80 3mr1C1 ASN 38 HB3 -0.02 0.04 -0.17 -0.04 2.79 2.60 3mr1C1 ASN 38 HD21 -0.03 0.07 -0.13 -0.04 7.03 6.90 3mr1C1 ASN 38 HD22 -0.02 0.01 -0.30 -0.04 7.74 7.39 3mr1C1 SER 39 H -0.02 0.16 -0.27 -0.55 8.46 7.78 3mr1C1 SER 39 HA -0.02 0.00 0.40 -0.75 4.49 4.11 3mr1C1 SER 39 HB2 -0.02 0.00 0.14 -0.04 3.95 4.02 3mr1C1 SER 39 HB3 -0.03 0.00 0.02 -0.04 3.93 3.88 3mr1C1 LEU 40 H -0.04 0.27 -0.27 -0.55 8.37 7.80 3mr1C1 LEU 40 HA -0.08 0.10 0.38 -0.75 4.35 3.99 3mr1C1 LEU 40 HB2 -0.05 0.07 0.09 -0.04 1.64 1.71 3mr1C1 LEU 40 HB3 -0.09 0.02 -0.05 -0.04 1.64 1.47 3mr1C1 LEU 40 HG -0.05 0.09 -0.01 -0.04 1.64 1.62 3mr1C1 LEU 40 HD13 -0.11 -0.02 -0.11 -0.04 0.93 0.65 3mr1C1 LEU 40 HD23 -0.09 0.04 -0.19 -0.04 0.89 0.61 3mr1C1 ASN 41 H -0.02 0.54 -0.16 -0.55 8.53 8.35 3mr1C1 ASN 41 HA 0.03 0.02 0.44 -0.75 4.76 4.49 3mr1C1 ASN 41 HB2 0.00 0.03 0.14 -0.04 2.88 3.01 3mr1C1 ASN 41 HB3 -0.01 0.16 0.19 -0.04 2.79 3.09 3mr1C1 ASN 41 HD21 -0.06 -0.02 -0.01 -0.04 7.03 6.91 3mr1C1 ASN 41 HD22 -0.04 0.08 -0.08 -0.04 7.74 7.67 3mr1C1 ASP 42 H 0.00 0.44 -0.20 -0.55 8.40 8.10 3mr1C1 ASP 42 HA 0.05 0.01 0.45 -0.75 4.63 4.39 3mr1C1 ASP 42 HB2 0.00 0.07 0.12 -0.04 2.71 2.87 3mr1C1 ASP 42 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 3mr1C1 LEU 43 H 0.01 0.45 -0.16 -0.55 8.37 8.13 3mr1C1 LEU 43 HA 0.12 0.02 0.41 -0.75 4.35 4.15 3mr1C1 LEU 43 HB2 -0.06 0.07 0.16 -0.04 1.64 1.77 3mr1C1 LEU 43 HB3 0.04 0.00 -0.01 -0.04 1.64 1.63 3mr1C1 LEU 43 HG -0.07 0.01 0.06 -0.04 1.64 1.59 3mr1C1 LEU 43 HD13 -0.44 -0.01 -0.07 -0.04 0.93 0.36 3mr1C1 LEU 43 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.70 3mr1C1 CYS 44 H 0.10 0.59 -0.11 -0.55 8.50 8.54 3mr1C1 CYS 44 HA 0.20 0.04 0.41 -0.75 4.58 4.47 3mr1C1 CYS 44 HB2 0.08 0.06 0.09 -0.04 2.97 3.15 3mr1C1 CYS 44 HB3 0.07 -0.04 -0.07 -0.04 2.97 2.90 3mr1C1 HIS 45 H 0.17 0.55 -0.17 -0.55 8.41 8.42 3mr1C1 HIS 45 HA 0.03 0.01 0.39 -0.75 4.63 4.31 3mr1C1 HIS 45 HB2 0.02 -0.01 0.14 -0.04 3.26 3.37 3mr1C1 HIS 45 HB3 0.02 0.07 0.20 -0.04 3.20 3.44 3mr1C1 HIS 45 HD2 0.01 0.01 -0.17 -0.04 6.97 6.77 3mr1C1 HIS 45 HE1 0.00 0.03 0.02 -0.04 7.75 7.76 3mr1C1 ASN 46 H 0.16 0.58 -0.09 -0.55 8.53 8.63 3mr1C1 ASN 46 HA -0.04 -0.00 0.54 -0.75 4.76 4.51 3mr1C1 ASN 46 HB2 0.09 0.13 0.12 -0.04 2.88 3.18 3mr1C1 ASN 46 HB3 0.04 -0.04 0.05 -0.04 2.79 2.81 3mr1C1 ASN 46 HD21 0.09 -0.07 0.01 -0.04 7.03 7.02 3mr1C1 ASN 46 HD22 0.08 0.03 -0.01 -0.04 7.74 7.80 3mr1C1 PHE 47 H 0.11 0.48 -0.22 -0.55 8.34 8.17 3mr1C1 PHE 47 HA -0.17 0.02 0.45 -0.75 4.62 4.16 3mr1C1 PHE 47 HB2 -0.78 0.05 0.09 -0.04 3.15 2.47 3mr1C1 PHE 47 HB3 -0.27 0.05 0.15 -0.04 3.06 2.96 3mr1C1 PHE 47 HD2 -0.74 0.00 -0.12 -0.04 7.28 6.38 3mr1C1 PHE 47 HE2 -0.29 -0.01 -0.13 -0.04 7.38 6.91 3mr1C1 PHE 47 HZ -0.19 -0.03 -0.11 -0.04 7.32 6.94 3mr1C1 ILE 48 H 0.04 0.59 -0.14 -0.55 8.25 8.20 3mr1C1 ILE 48 HA -0.07 0.02 0.24 -0.75 4.18 3.62 3mr1C1 ILE 48 HB -0.10 0.12 0.11 -0.04 1.89 1.98 3mr1C1 ILE 48 HG12 0.02 -0.06 -0.08 -0.04 1.49 1.32 3mr1C1 ILE 48 HG13 0.10 0.05 0.03 -0.04 1.21 1.35 3mr1C1 ILE 48 HG23 -0.09 0.01 -0.48 -0.04 0.93 0.34 3mr1C1 ILE 48 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 3mr1C1 THR 49 H -0.20 0.58 -0.01 -0.55 8.28 8.10 3mr1C1 THR 49 HA -0.12 0.25 0.43 -0.75 4.39 4.19 3mr1C1 THR 49 HB -0.11 -0.06 0.08 -0.04 4.32 4.19 3mr1C1 THR 49 HG23 -0.36 0.04 0.10 -0.04 1.22 0.95 3mr1C1 SER 50 H -0.11 0.54 -0.20 -0.55 8.46 8.15 3mr1C1 SER 50 HA -0.12 -0.00 0.60 -0.75 4.49 4.21 3mr1C1 SER 50 HB2 -0.16 -0.11 0.15 -0.04 3.95 3.78 3mr1C1 SER 50 HB3 -0.10 0.02 0.16 -0.04 3.93 3.97 3mr1C1 HIS 51 H -0.06 0.39 -0.60 -0.55 8.41 7.60 3mr1C1 HIS 51 HA -0.20 0.12 0.86 -0.75 4.63 4.66 3mr1C1 HIS 51 HB2 -0.26 0.13 0.12 -0.04 3.26 3.21 3mr1C1 HIS 51 HB3 -0.19 -0.10 0.18 -0.04 3.20 3.05 3mr1C1 HIS 51 HD2 -0.20 -0.05 0.01 -0.04 6.97 6.68 3mr1C1 HIS 51 HE1 -1.47 -0.06 -0.05 -0.04 7.75 6.13 3mr1C1 ASN 52 H -0.09 0.34 -0.39 -0.55 8.53 7.85 3mr1C1 ASN 52 HA -0.06 0.07 0.35 -0.75 4.76 4.36 3mr1C1 ASN 52 HB2 -0.07 -0.01 -0.06 -0.04 2.88 2.71 3mr1C1 ASN 52 HB3 -0.05 0.07 0.00 -0.04 2.79 2.78 3mr1C1 ASN 52 HD21 -0.03 -0.06 0.07 -0.04 7.03 6.98 3mr1C1 ASN 52 HD22 -0.03 0.01 0.09 -0.04 7.74 7.76 3mr1C1 ALA 53 H -0.07 0.35 -0.04 -0.55 8.40 8.09 3mr1C1 ALA 53 HA -0.07 0.16 1.01 -0.75 4.34 4.68 3mr1C1 ALA 53 HB3 -0.07 0.00 -0.08 -0.04 1.41 1.21 3mr1C1 ILE 54 H -0.12 0.44 0.32 -0.55 8.25 8.34 3mr1C1 ILE 54 HA -0.08 0.00 0.90 -0.75 4.18 4.24 3mr1C1 ILE 54 HB -0.14 0.00 0.12 -0.04 1.89 1.83 3mr1C1 ILE 54 HG12 -0.07 0.00 -0.22 -0.04 1.49 1.16 3mr1C1 ILE 54 HG13 -0.06 0.00 -0.06 -0.04 1.21 1.05 3mr1C1 ILE 54 HG23 -0.05 -0.04 -0.28 -0.04 0.93 0.52 3mr1C1 ILE 54 HD13 -0.03 0.04 -0.04 -0.04 0.88 0.81 3mr1C1 PRO 55 HA -0.07 0.24 0.96 -0.51 4.44 5.07 3mr1C1 PRO 55 HB2 0.07 0.06 0.24 -0.04 2.28 2.61 3mr1C1 PRO 55 HB3 0.01 0.04 0.17 -0.04 2.02 2.20 3mr1C1 PRO 55 HG2 0.13 0.01 0.19 -0.04 2.03 2.32 3mr1C1 PRO 55 HG3 0.08 0.03 0.14 -0.04 2.03 2.24 3mr1C1 PRO 55 HD2 -0.01 0.10 0.22 -0.04 3.68 3.94 3mr1C1 PRO 55 HD3 -0.14 0.19 0.15 -0.04 3.65 3.82 3mr1C1 ALA 56 H -0.16 0.45 0.18 -0.55 8.40 8.32 3mr1C1 ALA 56 HA -0.07 0.02 0.21 -0.75 4.34 3.75 3mr1C1 ALA 56 HB3 -0.50 -0.02 -0.10 -0.04 1.41 0.75 3mr1C1 PRO 57 HA 0.12 0.02 0.32 -0.51 4.44 4.39 3mr1C1 PRO 57 HB2 0.07 0.08 -0.30 -0.04 2.28 2.10 3mr1C1 PRO 57 HB3 -0.32 -0.04 -0.12 -0.04 2.02 1.50 3mr1C1 PRO 57 HG2 -0.03 0.03 -0.02 -0.04 2.03 1.96 3mr1C1 PRO 57 HG3 0.00 -0.03 -0.07 -0.04 2.03 1.89 3mr1C1 PRO 57 HD2 -0.00 0.24 0.01 -0.04 3.68 3.89 3mr1C1 PRO 57 HD3 -0.12 0.07 0.20 -0.04 3.65 3.76 3mr1C1 LEU 58 H 0.11 0.34 -0.33 -0.55 8.37 7.95 3mr1C1 LEU 58 HA 0.14 0.18 0.21 -0.75 4.35 4.13 3mr1C1 LEU 58 HB2 0.12 -0.09 0.02 -0.04 1.64 1.65 3mr1C1 LEU 58 HB3 0.10 0.06 0.10 -0.04 1.64 1.86 3mr1C1 LEU 58 HG 0.05 0.02 -0.28 -0.04 1.64 1.40 3mr1C1 LEU 58 HD13 -0.01 -0.03 -0.24 -0.04 0.93 0.62 3mr1C1 LEU 58 HD23 0.08 -0.03 -0.05 -0.04 0.89 0.86 3mr1C1 ASN 59 H 0.09 0.53 0.23 -0.55 8.53 8.84 3mr1C1 ASN 59 HA 0.09 0.09 0.15 -0.75 4.76 4.33 3mr1C1 ASN 59 HB2 0.05 -0.03 -0.15 -0.04 2.88 2.71 3mr1C1 ASN 59 HB3 0.08 0.11 0.13 -0.04 2.79 3.07 3mr1C1 ASN 59 HD21 0.04 -0.04 0.03 -0.04 7.03 7.02 3mr1C1 ASN 59 HD22 0.05 0.02 0.02 -0.04 7.74 7.80 3mr1C1 TYR 60 H 0.28 0.68 -0.40 -0.55 8.29 8.31 3mr1C1 TYR 60 HA 0.15 0.03 0.55 -0.75 4.56 4.53 3mr1C1 TYR 60 HB2 0.20 0.32 0.03 -0.04 3.06 3.57 3mr1C1 TYR 60 HB3 0.08 -0.01 0.14 -0.04 2.98 3.14 3mr1C1 TYR 60 HD2 0.19 0.03 -0.08 -0.04 7.15 7.25 3mr1C1 TYR 60 HE2 0.12 -0.03 -0.06 -0.04 6.85 6.84 3mr1C1 LYS 61 H -0.17 0.17 0.19 -0.55 8.42 8.06 3mr1C1 LYS 61 HA -0.01 0.02 0.31 -0.75 4.32 3.88 3mr1C1 LYS 61 HB2 0.34 0.14 0.00 -0.04 1.87 2.31 3mr1C1 LYS 61 HB3 0.07 0.01 0.20 -0.04 1.79 2.03 3mr1C1 LYS 61 HG2 -0.22 -0.00 0.05 -0.04 1.46 1.25 3mr1C1 LYS 61 HG3 -0.83 -0.05 -0.11 -0.04 1.46 0.43 3mr1C1 LYS 61 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.63 3mr1C1 LYS 61 HD3 -0.10 0.00 0.01 -0.04 1.68 1.55 3mr1C1 LYS 61 HE2 -0.13 -0.01 -0.01 -0.04 2.99 2.80 3mr1C1 LYS 61 HE3 -0.18 -0.02 -0.05 -0.04 2.99 2.71 3mr1C1 GLY 62 H 0.13 0.33 -0.58 -0.55 8.43 7.76 3mr1C1 GLY 62 HA2 0.11 -0.02 0.19 -0.51 4.01 3.79 3mr1C1 GLY 62 HA3 0.21 0.12 0.44 -0.51 4.01 4.27 3mr1C1 PHE 63 H 0.28 0.47 -0.59 -0.55 8.34 7.95 3mr1C1 PHE 63 HA -0.49 0.06 0.38 -0.75 4.62 3.81 3mr1C1 PHE 63 HB2 -1.19 0.10 0.09 -0.04 3.15 2.11 3mr1C1 PHE 63 HB3 -0.29 0.17 0.19 -0.04 3.06 3.08 3mr1C1 PHE 63 HD2 -1.21 0.15 -0.12 -0.04 7.28 6.06 3mr1C1 PHE 63 HE2 -0.20 0.04 -0.28 -0.04 7.38 6.90 3mr1C1 PHE 63 HZ -0.13 0.08 0.00 -0.04 7.32 7.23 3mr1C1 PRO 64 HA -0.17 0.17 0.37 -0.51 4.44 4.30 3mr1C1 PRO 64 HB2 -0.19 -0.05 0.15 -0.04 2.28 2.15 3mr1C1 PRO 64 HB3 -0.14 0.08 0.12 -0.04 2.02 2.03 3mr1C1 PRO 64 HG2 -0.42 -0.02 0.04 -0.04 2.03 1.58 3mr1C1 PRO 64 HG3 -0.22 0.03 0.10 -0.04 2.03 1.89 3mr1C1 PRO 64 HD2 -1.63 0.03 0.16 -0.04 3.68 2.20 3mr1C1 PRO 64 HD3 -0.50 0.17 0.22 -0.04 3.65 3.51 3mr1C1 LYS 65 H -0.66 0.18 -0.34 -0.55 8.42 7.04 3mr1C1 LYS 65 HA -0.09 0.18 0.83 -0.75 4.32 4.48 3mr1C1 LYS 65 HB2 -0.15 0.11 0.05 -0.04 1.87 1.84 3mr1C1 LYS 65 HB3 -0.01 -0.19 0.18 -0.04 1.79 1.73 3mr1C1 LYS 65 HG2 -0.27 -0.02 -0.45 -0.04 1.46 0.67 3mr1C1 LYS 65 HG3 -0.15 0.03 -0.01 -0.04 1.46 1.28 3mr1C1 LYS 65 HD2 -0.07 -0.12 0.01 -0.04 1.69 1.47 3mr1C1 LYS 65 HD3 -0.10 0.07 0.10 -0.04 1.68 1.71 3mr1C1 LYS 65 HE2 -0.08 -0.06 -0.01 -0.04 2.99 2.80 3mr1C1 LYS 65 HE3 -0.12 0.09 -0.02 -0.04 2.99 2.91 3mr1C1 SER 66 H 0.06 0.09 0.14 -0.55 8.46 8.21 3mr1C1 SER 66 HA 0.14 0.16 0.63 -0.75 4.49 4.66 3mr1C1 SER 66 HB2 0.15 0.02 0.08 -0.04 3.95 4.16 3mr1C1 SER 66 HB3 0.20 0.01 0.11 -0.04 3.93 4.20 3mr1C1 ILE 67 H 0.14 0.08 0.04 -0.55 8.25 7.97 3mr1C1 ILE 67 HA 0.04 0.21 0.71 -0.75 4.18 4.39 3mr1C1 ILE 67 HB 0.03 0.12 0.03 -0.04 1.89 2.02 3mr1C1 ILE 67 HG12 0.06 -0.13 -0.02 -0.04 1.49 1.35 3mr1C1 ILE 67 HG13 0.06 -0.01 -0.35 -0.04 1.21 0.86 3mr1C1 ILE 67 HG23 0.05 -0.02 -0.19 -0.04 0.93 0.73 3mr1C1 ILE 67 HD13 -0.01 0.01 -0.24 -0.04 0.88 0.61 3mr1C1 CYS 68 H -0.01 0.51 0.26 -0.55 8.50 8.72 3mr1C1 CYS 68 HA 0.17 0.33 0.92 -0.75 4.58 5.24 3mr1C1 CYS 68 HB2 0.00 -0.06 0.08 -0.04 2.97 2.95 3mr1C1 CYS 68 HB3 0.04 -0.13 -0.04 -0.04 2.97 2.80 3mr1C1 THR 69 H 0.09 0.58 -0.04 -0.55 8.28 8.35 3mr1C1 THR 69 HA 0.00 0.42 0.91 -0.75 4.39 4.97 3mr1C1 THR 69 HB -0.01 -0.02 -0.10 -0.04 4.32 4.14 3mr1C1 THR 69 HG23 -0.02 0.00 -0.23 -0.04 1.22 0.93 3mr1C1 SER 70 H -0.00 0.73 0.15 -0.55 8.46 8.79 3mr1C1 SER 70 HA -0.01 0.08 0.85 -0.75 4.49 4.66 3mr1C1 SER 70 HB2 -0.03 0.04 -0.01 -0.04 3.95 3.91 3mr1C1 SER 70 HB3 -0.04 0.21 -0.39 -0.04 3.93 3.67 3mr1C1 ILE 71 H -0.02 0.12 0.12 -0.55 8.25 7.92 3mr1C1 ILE 71 HA 0.01 0.30 0.94 -0.75 4.18 4.67 3mr1C1 ILE 71 HB 0.00 -0.05 0.13 -0.04 1.89 1.93 3mr1C1 ILE 71 HG12 0.01 0.05 -0.09 -0.04 1.49 1.41 3mr1C1 ILE 71 HG13 -0.00 -0.08 -0.22 -0.04 1.21 0.87 3mr1C1 ILE 71 HG23 0.03 0.00 -0.07 -0.04 0.93 0.85 3mr1C1 ILE 71 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.78 3mr1C1 ASN 72 H 0.02 0.57 0.36 -0.55 8.53 8.94 3mr1C1 ASN 72 HA 0.05 0.01 0.50 -0.75 4.76 4.56 3mr1C1 ASN 72 HB2 0.12 0.02 -0.08 -0.04 2.88 2.90 3mr1C1 ASN 72 HB3 0.12 0.03 0.16 -0.04 2.79 3.05 3mr1C1 ASN 72 HD21 0.04 0.01 0.04 -0.04 7.03 7.08 3mr1C1 ASN 72 HD22 0.07 0.02 -0.00 -0.04 7.74 7.79 3mr1C1 HIS 73 H 0.30 0.10 0.21 -0.55 8.41 8.47 3mr1C1 HIS 73 HA 0.00 0.16 0.61 -0.75 4.63 4.65 3mr1C1 HIS 73 HB2 0.01 -0.03 0.04 -0.04 3.26 3.24 3mr1C1 HIS 73 HB3 0.01 0.05 -0.13 -0.04 3.20 3.08 3mr1C1 HIS 73 HD2 0.01 0.02 0.01 -0.04 6.97 6.96 3mr1C1 HIS 73 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 3mr1C1 VAL 74 H -0.17 0.49 -0.18 -0.55 8.24 7.83 3mr1C1 VAL 74 HA -0.20 0.08 0.77 -0.75 4.13 4.02 3mr1C1 VAL 74 HB -0.08 -0.08 -0.06 -0.04 2.12 1.87 3mr1C1 VAL 74 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.73 3mr1C1 VAL 74 HG23 -0.17 0.01 0.08 -0.04 0.95 0.83 3mr1C1 VAL 75 H -0.10 0.80 0.26 -0.55 8.24 8.65 3mr1C1 VAL 75 HA -0.05 0.13 0.29 -0.75 4.13 3.74 3mr1C1 VAL 75 HB -0.13 -0.06 -0.18 -0.04 2.12 1.72 3mr1C1 VAL 75 HG13 -0.07 -0.01 -0.31 -0.04 0.97 0.54 3mr1C1 VAL 75 HG23 -0.02 -0.01 -0.29 -0.04 0.95 0.59 3mr1C1 CYS 76 H -0.18 0.28 0.15 -0.55 8.50 8.20 3mr1C1 CYS 76 HA -0.11 0.08 0.21 -0.75 4.58 4.01 3mr1C1 CYS 76 HB2 -0.47 -0.02 0.00 -0.04 2.97 2.44 3mr1C1 CYS 76 HB3 -0.23 0.19 -0.13 -0.04 2.97 2.76 3mr1C1 HIS 77 H 0.04 0.17 -0.01 -0.55 8.41 8.07 3mr1C1 HIS 77 HA -0.05 0.05 0.22 -0.75 4.63 4.10 3mr1C1 HIS 77 HB2 0.14 0.26 -0.18 -0.04 3.26 3.44 3mr1C1 HIS 77 HB3 0.28 0.01 0.05 -0.04 3.20 3.50 3mr1C1 HIS 77 HD2 -0.03 -0.03 -0.04 -0.04 6.97 6.82 3mr1C1 HIS 77 HE1 0.12 0.01 -0.08 -0.04 7.75 7.76 3mr1C1 GLY 78 H 0.07 -0.03 -0.52 -0.55 8.43 7.39 3mr1C1 GLY 78 HA2 0.11 -0.01 0.50 -0.51 4.01 4.09 3mr1C1 GLY 78 HA3 0.06 0.17 0.18 -0.51 4.01 3.90 3mr1C1 ILE 79 H 0.09 0.08 0.16 -0.55 8.25 8.03 3mr1C1 ILE 79 HA 0.11 0.22 0.72 -0.75 4.18 4.48 3mr1C1 ILE 79 HB -0.01 -0.09 0.14 -0.04 1.89 1.89 3mr1C1 ILE 79 HG12 -0.20 0.08 -0.05 -0.04 1.49 1.29 3mr1C1 ILE 79 HG13 0.19 -0.04 -0.01 -0.04 1.21 1.30 3mr1C1 ILE 79 HG23 -0.26 0.07 -0.06 -0.04 0.93 0.64 3mr1C1 ILE 79 HD13 0.05 -0.00 0.04 -0.04 0.88 0.93 3mr1C1 PRO 80 HA -0.00 -0.08 0.37 -0.51 4.44 4.23 3mr1C1 PRO 80 HB2 -0.04 0.02 0.00 -0.04 2.28 2.23 3mr1C1 PRO 80 HB3 -0.01 0.07 -0.25 -0.04 2.02 1.79 3mr1C1 PRO 80 HG2 0.04 -0.04 0.07 -0.04 2.03 2.06 3mr1C1 PRO 80 HG3 0.04 0.01 -0.09 -0.04 2.03 1.96 3mr1C1 PRO 80 HD2 -0.04 0.08 0.22 -0.04 3.68 3.90 3mr1C1 PRO 80 HD3 0.17 0.26 0.33 -0.04 3.65 4.37 3mr1C1 ASN 81 H -0.01 0.03 0.21 -0.55 8.53 8.21 3mr1C1 ASN 81 HA -0.03 0.23 0.66 -0.75 4.76 4.87 3mr1C1 ASN 81 HB2 -0.01 -0.13 0.21 -0.04 2.88 2.90 3mr1C1 ASN 81 HB3 -0.02 0.24 -0.11 -0.04 2.79 2.86 3mr1C1 ASN 81 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 3mr1C1 ASN 81 HD22 0.00 0.08 0.01 -0.04 7.74 7.79 3mr1C1 ASP 82 H -0.01 0.23 0.15 -0.55 8.40 8.22 3mr1C1 ASP 82 HA -0.01 0.08 0.55 -0.75 4.63 4.49 3mr1C1 ASP 82 HB2 -0.01 0.05 0.15 -0.04 2.71 2.86 3mr1C1 ASP 82 HB3 -0.01 0.01 0.06 -0.04 2.70 2.71 3mr1C1 LYS 83 H -0.00 -0.01 -0.27 -0.55 8.42 7.58 3mr1C1 LYS 83 HA 0.00 0.18 0.50 -0.75 4.32 4.24 3mr1C1 LYS 83 HB2 0.00 -0.09 0.04 -0.04 1.87 1.79 3mr1C1 LYS 83 HB3 0.01 0.14 -0.04 -0.04 1.79 1.86 3mr1C1 LYS 83 HG2 0.01 0.07 -0.00 -0.04 1.46 1.49 3mr1C1 LYS 83 HG3 0.00 -0.12 0.01 -0.04 1.46 1.32 3mr1C1 LYS 83 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 3mr1C1 LYS 83 HD3 0.02 0.05 -0.00 -0.04 1.68 1.70 3mr1C1 LYS 83 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 3mr1C1 LYS 83 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 3mr1C1 PRO 84 HA -0.00 0.08 0.39 -0.51 4.44 4.40 3mr1C1 PRO 84 HB2 0.00 0.05 -0.00 -0.04 2.28 2.29 3mr1C1 PRO 84 HB3 0.00 0.08 0.02 -0.04 2.02 2.07 3mr1C1 PRO 84 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 3mr1C1 PRO 84 HG3 0.00 0.06 0.09 -0.04 2.03 2.13 3mr1C1 PRO 84 HD2 0.00 0.02 0.25 -0.04 3.68 3.91 3mr1C1 PRO 84 HD3 0.00 0.29 0.21 -0.04 3.65 4.11 3mr1C1 LEU 85 H -0.00 0.63 0.28 -0.55 8.37 8.74 3mr1C1 LEU 85 HA 0.01 0.01 0.60 -0.75 4.35 4.22 3mr1C1 LEU 85 HB2 0.00 0.04 0.09 -0.04 1.64 1.73 3mr1C1 LEU 85 HB3 0.01 -0.01 -0.09 -0.04 1.64 1.51 3mr1C1 LEU 85 HG -0.01 0.07 0.07 -0.04 1.64 1.73 3mr1C1 LEU 85 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.75 3mr1C1 LEU 85 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 3mr1C1 LYS 86 H 0.01 0.15 0.14 -0.55 8.42 8.17 3mr1C1 LYS 86 HA 0.01 0.13 0.94 -0.75 4.32 4.65 3mr1C1 LYS 86 HB2 0.01 -0.01 0.00 -0.04 1.87 1.83 3mr1C1 LYS 86 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 3mr1C1 LYS 86 HG2 0.01 0.05 -0.13 -0.04 1.46 1.34 3mr1C1 LYS 86 HG3 0.01 0.04 -0.10 -0.04 1.46 1.37 3mr1C1 LYS 86 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 3mr1C1 LYS 86 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 3mr1C1 LYS 86 HE2 0.01 0.07 -0.02 -0.04 2.99 3.01 3mr1C1 LYS 86 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 3mr1C1 ASN 87 H 0.01 0.12 0.15 -0.55 8.53 8.26 3mr1C1 ASN 87 HA 0.01 0.10 0.49 -0.75 4.76 4.60 3mr1C1 ASN 87 HB2 0.00 -0.00 0.20 -0.04 2.88 3.04 3mr1C1 ASN 87 HB3 0.00 0.01 0.17 -0.04 2.79 2.93 3mr1C1 ASN 87 HD21 -0.01 -0.01 0.06 -0.04 7.03 7.03 3mr1C1 ASN 87 HD22 -0.00 -0.00 0.03 -0.04 7.74 7.72 3mr1C1 GLY 88 H 0.01 0.58 0.29 -0.55 8.43 8.75 3mr1C1 GLY 88 HA2 -0.02 0.08 0.41 -0.51 4.01 3.98 3mr1C1 GLY 88 HA3 -0.00 0.05 0.74 -0.51 4.01 4.29 3mr1C1 ASP 89 H 0.02 0.51 -0.15 -0.55 8.40 8.24 3mr1C1 ASP 89 HA 0.03 0.01 0.56 -0.75 4.63 4.47 3mr1C1 ASP 89 HB2 0.03 0.06 0.09 -0.04 2.71 2.84 3mr1C1 ASP 89 HB3 0.03 0.02 -0.00 -0.04 2.70 2.71 3mr1C1 ILE 90 H 0.05 0.10 0.30 -0.55 8.25 8.15 3mr1C1 ILE 90 HA 0.10 0.33 0.87 -0.75 4.18 4.73 3mr1C1 ILE 90 HB 0.07 0.04 0.05 -0.04 1.89 2.01 3mr1C1 ILE 90 HG12 0.04 -0.11 0.22 -0.04 1.49 1.60 3mr1C1 ILE 90 HG13 0.03 0.01 0.03 -0.04 1.21 1.24 3mr1C1 ILE 90 HG23 0.11 0.01 -0.11 -0.04 0.93 0.90 3mr1C1 ILE 90 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 3mr1C1 VAL 91 H 0.08 0.59 0.27 -0.55 8.24 8.63 3mr1C1 VAL 91 HA 0.01 0.28 0.94 -0.75 4.13 4.61 3mr1C1 VAL 91 HB 0.01 -0.06 -0.26 -0.04 2.12 1.78 3mr1C1 VAL 91 HG13 0.01 0.02 -0.13 -0.04 0.97 0.82 3mr1C1 VAL 91 HG23 -0.02 -0.00 -0.34 -0.04 0.95 0.55 3mr1C1 ASN 92 H -0.01 0.72 0.30 -0.55 8.53 8.99 3mr1C1 ASN 92 HA -0.01 0.35 1.05 -0.75 4.76 5.40 3mr1C1 ASN 92 HB2 -0.08 0.01 0.08 -0.04 2.88 2.85 3mr1C1 ASN 92 HB3 -0.04 -0.11 0.10 -0.04 2.79 2.71 3mr1C1 ASN 92 HD21 -0.11 -0.12 -0.36 -0.04 7.03 6.39 3mr1C1 ASN 92 HD22 -0.22 0.21 -0.16 -0.04 7.74 7.53 3mr1C1 ILE 93 H 0.14 0.60 0.27 -0.55 8.25 8.71 3mr1C1 ILE 93 HA -0.02 0.25 1.03 -0.75 4.18 4.69 3mr1C1 ILE 93 HB -0.08 0.02 0.11 -0.04 1.89 1.90 3mr1C1 ILE 93 HG12 -0.16 -0.02 -0.13 -0.04 1.49 1.14 3mr1C1 ILE 93 HG13 -0.27 0.00 -0.30 -0.04 1.21 0.60 3mr1C1 ILE 93 HG23 -0.07 -0.00 -0.16 -0.04 0.93 0.66 3mr1C1 ILE 93 HD13 -0.66 0.00 -0.12 -0.04 0.88 0.06 3mr1C1 ASP 94 H 0.01 0.64 0.23 -0.55 8.40 8.73 3mr1C1 ASP 94 HA 0.04 0.22 1.02 -0.75 4.63 5.15 3mr1C1 ASP 94 HB2 0.03 -0.03 -0.17 -0.04 2.71 2.49 3mr1C1 ASP 94 HB3 0.02 -0.11 0.10 -0.04 2.70 2.68 3mr1C1 VAL 95 H 0.05 0.80 0.40 -0.55 8.24 8.94 3mr1C1 VAL 95 HA 0.01 0.12 0.88 -0.75 4.13 4.39 3mr1C1 VAL 95 HB 0.04 0.09 0.13 -0.04 2.12 2.34 3mr1C1 VAL 95 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.79 3mr1C1 VAL 95 HG23 0.03 -0.02 -0.19 -0.04 0.95 0.72 3mr1C1 THR 96 H -0.03 0.28 0.25 -0.55 8.28 8.22 3mr1C1 THR 96 HA -0.05 0.45 0.87 -0.75 4.39 4.91 3mr1C1 THR 96 HB -0.31 -0.07 0.08 -0.04 4.32 3.98 3mr1C1 THR 96 HG23 -0.49 -0.01 -0.23 -0.04 1.22 0.46 3mr1C1 VAL 97 H -0.08 0.59 0.34 -0.55 8.24 8.54 3mr1C1 VAL 97 HA -0.13 0.29 1.16 -0.75 4.13 4.69 3mr1C1 VAL 97 HB -0.09 0.02 0.02 -0.04 2.12 2.03 3mr1C1 VAL 97 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 3mr1C1 VAL 97 HG23 -0.06 -0.01 -0.01 -0.04 0.95 0.82 3mr1C1 ILE 98 H -0.21 0.61 0.34 -0.55 8.25 8.44 3mr1C1 ILE 98 HA -0.43 0.39 0.86 -0.75 4.18 4.24 3mr1C1 ILE 98 HB -0.28 -0.10 0.14 -0.04 1.89 1.61 3mr1C1 ILE 98 HG12 -1.12 0.04 -0.25 -0.04 1.49 0.11 3mr1C1 ILE 98 HG13 -0.37 0.04 -0.16 -0.04 1.21 0.68 3mr1C1 ILE 98 HG23 -0.55 -0.03 -0.26 -0.04 0.93 0.05 3mr1C1 ILE 98 HD13 -0.26 0.01 -0.13 -0.04 0.88 0.46 3mr1C1 LEU 99 H -0.09 0.79 0.19 -0.55 8.37 8.72 3mr1C1 LEU 99 HA -0.05 0.21 0.98 -0.75 4.35 4.73 3mr1C1 LEU 99 HB2 -0.05 0.01 -0.08 -0.04 1.64 1.49 3mr1C1 LEU 99 HB3 -0.02 -0.02 0.11 -0.04 1.64 1.67 3mr1C1 LEU 99 HG -0.00 -0.03 -0.21 -0.04 1.64 1.36 3mr1C1 LEU 99 HD13 -0.03 0.02 0.01 -0.04 0.93 0.90 3mr1C1 LEU 99 HD23 -0.03 -0.02 -0.22 -0.04 0.89 0.58 3mr1C1 ASP 100 H -0.02 0.29 0.16 -0.55 8.40 8.29 3mr1C1 ASP 100 HA 0.02 0.06 0.33 -0.75 4.63 4.28 3mr1C1 ASP 100 HB2 0.05 0.02 0.02 -0.04 2.71 2.76 3mr1C1 ASP 100 HB3 0.16 0.09 0.12 -0.04 2.70 3.03 3mr1C1 GLY 101 H -0.08 0.06 -0.38 -0.55 8.43 7.48 3mr1C1 GLY 101 HA2 -0.17 0.00 0.19 -0.51 4.01 3.52 3mr1C1 GLY 101 HA3 -0.18 0.10 0.34 -0.51 4.01 3.75 3mr1C1 TRP 102 H 0.10 0.34 -0.41 -0.55 7.97 7.46 3mr1C1 TRP 102 HA 0.05 0.31 0.91 -0.75 4.62 5.13 3mr1C1 TRP 102 HB2 -0.11 0.12 0.01 -0.04 3.23 3.21 3mr1C1 TRP 102 HB3 -0.12 -0.01 -0.11 -0.04 3.23 2.95 3mr1C1 TRP 102 HD1 -0.04 0.22 -0.09 -0.04 7.22 7.27 3mr1C1 TRP 102 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.14 3mr1C1 TRP 102 HE3 -0.04 0.07 -0.10 -0.04 7.59 7.48 3mr1C1 TRP 102 HZ2 0.09 -0.03 -0.01 -0.04 7.44 7.44 3mr1C1 TRP 102 HZ3 0.09 -0.02 0.00 -0.04 7.13 7.16 3mr1C1 TRP 102 HH2 0.27 -0.05 0.01 -0.04 7.19 7.38 3mr1C1 TYR 103 H 0.37 0.55 0.25 -0.55 8.29 8.91 3mr1C1 TYR 103 HA -0.10 0.34 0.81 -0.75 4.56 4.86 3mr1C1 TYR 103 HB2 -0.01 -0.02 0.09 -0.04 3.06 3.08 3mr1C1 TYR 103 HB3 -0.16 -0.01 -0.09 -0.04 2.98 2.67 3mr1C1 TYR 103 HD2 -0.42 0.14 -0.21 -0.04 7.15 6.62 3mr1C1 TYR 103 HE2 -0.25 0.15 -0.23 -0.04 6.85 6.48 3mr1C1 GLY 104 H -0.06 0.68 0.33 -0.55 8.43 8.84 3mr1C1 GLY 104 HA2 0.02 0.11 0.74 -0.51 4.01 4.37 3mr1C1 GLY 104 HA3 -0.01 0.07 0.07 -0.51 4.01 3.63 3mr1C1 ASP 105 H 0.07 0.17 0.06 -0.55 8.40 8.15 3mr1C1 ASP 105 HA 0.07 0.31 0.93 -0.75 4.63 5.19 3mr1C1 ASP 105 HB2 0.17 -0.01 -0.18 -0.04 2.71 2.64 3mr1C1 ASP 105 HB3 0.16 -0.03 0.05 -0.04 2.70 2.83 3mr1C1 THR 106 H 0.07 0.75 0.36 -0.55 8.28 8.91 3mr1C1 THR 106 HA 0.07 0.08 0.52 -0.75 4.39 4.31 3mr1C1 THR 106 HB 0.13 -0.12 -0.09 -0.04 4.32 4.20 3mr1C1 THR 106 HG23 0.08 -0.01 -0.18 -0.04 1.22 1.07 3mr1C1 SER 107 H 0.01 0.39 0.38 -0.55 8.46 8.70 3mr1C1 SER 107 HA 0.04 0.30 0.87 -0.75 4.49 4.95 3mr1C1 SER 107 HB2 0.00 0.06 -0.09 -0.04 3.95 3.88 3mr1C1 SER 107 HB3 0.04 -0.08 -0.18 -0.04 3.93 3.67 3mr1C1 ARG 108 H 0.03 0.47 0.37 -0.55 8.46 8.77 3mr1C1 ARG 108 HA -0.43 0.12 0.92 -0.75 4.34 4.19 3mr1C1 ARG 108 HB2 -0.16 -0.02 0.04 -0.04 1.90 1.72 3mr1C1 ARG 108 HB3 -0.42 0.14 0.09 -0.04 1.80 1.57 3mr1C1 ARG 108 HG2 0.14 -0.00 0.13 -0.04 1.67 1.90 3mr1C1 ARG 108 HG3 0.03 -0.03 -0.29 -0.04 1.67 1.34 3mr1C1 ARG 108 HD2 -0.12 0.01 -0.05 -0.04 3.22 3.02 3mr1C1 ARG 108 HD3 -0.13 0.01 0.01 -0.04 3.22 3.06 3mr1C1 MET 109 H -1.19 0.12 0.24 -0.55 8.47 7.09 3mr1C1 MET 109 HA -0.19 0.21 0.92 -0.75 4.52 4.70 3mr1C1 MET 109 HB2 -0.33 -0.02 0.11 -0.04 2.15 1.87 3mr1C1 MET 109 HB3 -0.15 -0.03 0.02 -0.04 2.03 1.82 3mr1C1 MET 109 HG2 -1.08 0.16 0.05 -0.04 2.63 1.72 3mr1C1 MET 109 HG3 -0.19 -0.05 0.02 -0.04 2.56 2.29 3mr1C1 MET 109 HE3 -0.04 0.02 -0.11 -0.04 2.10 1.93 3mr1C1 TYR 110 H 0.09 0.40 0.32 -0.55 8.29 8.55 3mr1C1 TYR 110 HA -0.16 0.14 0.90 -0.75 4.56 4.68 3mr1C1 TYR 110 HB2 -0.05 -0.05 0.08 -0.04 3.06 3.00 3mr1C1 TYR 110 HB3 -0.05 0.12 -0.02 -0.04 2.98 2.99 3mr1C1 TYR 110 HD2 -0.09 0.09 -0.04 -0.04 7.15 7.07 3mr1C1 TYR 110 HE2 -0.07 -0.01 0.03 -0.04 6.85 6.75 3mr1C1 TYR 111 H -0.12 0.16 0.12 -0.55 8.29 7.90 3mr1C1 TYR 111 HA 0.03 0.08 0.68 -0.75 4.56 4.59 3mr1C1 TYR 111 HB2 0.02 0.03 0.08 -0.04 3.06 3.14 3mr1C1 TYR 111 HB3 0.01 0.08 -0.09 -0.04 2.98 2.95 3mr1C1 TYR 111 HD2 0.00 0.02 -0.04 -0.04 7.15 7.09 3mr1C1 TYR 111 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.77 3mr1C1 VAL 112 H 0.12 0.51 0.10 -0.55 8.24 8.43 3mr1C1 VAL 112 HA 0.07 0.22 0.77 -0.75 4.13 4.44 3mr1C1 VAL 112 HB 0.04 0.02 0.12 -0.04 2.12 2.26 3mr1C1 VAL 112 HG13 0.02 -0.07 -0.51 -0.04 0.97 0.38 3mr1C1 VAL 112 HG23 0.05 0.00 -0.33 -0.04 0.95 0.63 3mr1C1 GLY 113 H 0.05 0.27 0.01 -0.55 8.43 8.22 3mr1C1 GLY 113 HA2 0.02 0.09 0.33 -0.51 4.01 3.94 3mr1C1 GLY 113 HA3 0.01 -0.06 0.57 -0.51 4.01 4.02 3mr1C1 ASP 114 H -0.01 0.09 0.21 -0.55 8.40 8.14 3mr1C1 ASP 114 HA -0.06 0.16 0.77 -0.75 4.63 4.74 3mr1C1 ASP 114 HB2 -0.02 -0.03 0.14 -0.04 2.71 2.76 3mr1C1 ASP 114 HB3 -0.04 0.04 -0.03 -0.04 2.70 2.63 3mr1C1 VAL 115 H -0.20 0.21 0.15 -0.55 8.24 7.84 3mr1C1 VAL 115 HA -0.08 0.13 0.77 -0.75 4.13 4.19 3mr1C1 VAL 115 HB -0.61 -0.01 0.07 -0.04 2.12 1.53 3mr1C1 VAL 115 HG13 -0.10 0.05 -0.11 -0.04 0.97 0.77 3mr1C1 VAL 115 HG23 -0.01 0.04 -0.24 -0.04 0.95 0.70 3mr1C1 ALA 116 H -0.05 0.16 0.20 -0.55 8.40 8.16 3mr1C1 ALA 116 HA -0.05 0.12 0.46 -0.75 4.34 4.12 3mr1C1 ALA 116 HB3 -0.01 0.01 0.15 -0.04 1.41 1.51 3mr1C1 ILE 117 H -0.02 0.15 0.18 -0.55 8.25 8.01 3mr1C1 ILE 117 HA -0.01 0.11 0.36 -0.75 4.18 3.89 3mr1C1 ILE 117 HB -0.00 0.04 0.14 -0.04 1.89 2.03 3mr1C1 ILE 117 HG12 0.02 0.04 0.00 -0.04 1.49 1.51 3mr1C1 ILE 117 HG13 0.03 -0.01 -0.14 -0.04 1.21 1.05 3mr1C1 ILE 117 HG23 0.01 0.01 0.07 -0.04 0.93 0.97 3mr1C1 ILE 117 HD13 0.02 0.01 0.04 -0.04 0.88 0.90 3mr1C1 LYS 118 H 0.02 0.06 -0.09 -0.55 8.42 7.86 3mr1C1 LYS 118 HA 0.07 0.10 0.35 -0.75 4.32 4.09 3mr1C1 LYS 118 HB2 0.04 -0.00 0.11 -0.04 1.87 1.98 3mr1C1 LYS 118 HB3 0.08 0.04 0.03 -0.04 1.79 1.89 3mr1C1 LYS 118 HG2 0.06 0.06 0.03 -0.04 1.46 1.57 3mr1C1 LYS 118 HG3 0.03 -0.08 0.04 -0.04 1.46 1.41 3mr1C1 LYS 118 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 3mr1C1 LYS 118 HD3 0.04 -0.00 0.03 -0.04 1.68 1.70 3mr1C1 LYS 118 HE2 0.05 0.03 0.02 -0.04 2.99 3.04 3mr1C1 LYS 118 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 3mr1C1 PRO 119 HA 0.04 0.04 0.49 -0.51 4.44 4.50 3mr1C1 PRO 119 HB2 0.02 0.09 -0.04 -0.04 2.28 2.30 3mr1C1 PRO 119 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 3mr1C1 PRO 119 HG2 0.00 0.01 0.08 -0.04 2.03 2.09 3mr1C1 PRO 119 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 3mr1C1 PRO 119 HD2 0.01 0.01 -0.32 -0.04 3.68 3.34 3mr1C1 PRO 119 HD3 0.03 0.07 0.06 -0.04 3.65 3.76 3mr1C1 LYS 120 H 0.00 0.47 -0.22 -0.55 8.42 8.12 3mr1C1 LYS 120 HA 0.17 -0.00 0.40 -0.75 4.32 4.14 3mr1C1 LYS 120 HB2 0.01 0.09 0.13 -0.04 1.87 2.05 3mr1C1 LYS 120 HB3 0.06 -0.03 -0.03 -0.04 1.79 1.75 3mr1C1 LYS 120 HG2 -0.33 -0.06 -0.01 -0.04 1.46 1.02 3mr1C1 LYS 120 HG3 -0.21 0.16 -0.12 -0.04 1.46 1.25 3mr1C1 LYS 120 HD2 -0.10 -0.02 -0.10 -0.04 1.69 1.43 3mr1C1 LYS 120 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 3mr1C1 LYS 120 HE2 -0.53 -0.04 0.01 -0.04 2.99 2.39 3mr1C1 LYS 120 HE3 -0.39 0.10 0.04 -0.04 2.99 2.70 3mr1C1 ARG 121 H 0.07 0.60 -0.11 -0.55 8.46 8.48 3mr1C1 ARG 121 HA 0.10 0.00 0.41 -0.75 4.34 4.10 3mr1C1 ARG 121 HB2 0.14 0.11 0.17 -0.04 1.90 2.28 3mr1C1 ARG 121 HB3 0.20 0.01 0.01 -0.04 1.80 1.97 3mr1C1 ARG 121 HG2 0.09 -0.03 0.03 -0.04 1.67 1.72 3mr1C1 ARG 121 HG3 0.07 0.05 0.06 -0.04 1.67 1.81 3mr1C1 ARG 121 HD2 0.07 -0.05 -0.07 -0.04 3.22 3.13 3mr1C1 ARG 121 HD3 0.09 0.04 -0.01 -0.04 3.22 3.31 3mr1C1 LEU 122 H 0.06 0.48 -0.12 -0.55 8.37 8.25 3mr1C1 LEU 122 HA -0.49 0.05 0.35 -0.75 4.35 3.51 3mr1C1 LEU 122 HB2 -0.16 0.01 0.04 -0.04 1.64 1.49 3mr1C1 LEU 122 HB3 -0.04 0.10 0.12 -0.04 1.64 1.78 3mr1C1 LEU 122 HG -0.12 -0.01 -0.40 -0.04 1.64 1.07 3mr1C1 LEU 122 HD13 -0.55 0.03 -0.24 -0.04 0.93 0.13 3mr1C1 LEU 122 HD23 -0.04 -0.02 -0.28 -0.04 0.89 0.50 3mr1C1 ILE 123 H 0.06 0.56 -0.17 -0.55 8.25 8.15 3mr1C1 ILE 123 HA 0.14 -0.02 0.35 -0.75 4.18 3.90 3mr1C1 ILE 123 HB 0.17 0.15 0.14 -0.04 1.89 2.31 3mr1C1 ILE 123 HG12 0.05 -0.07 -0.01 -0.04 1.49 1.42 3mr1C1 ILE 123 HG13 0.08 0.11 0.02 -0.04 1.21 1.38 3mr1C1 ILE 123 HG23 0.21 -0.02 -0.13 -0.04 0.93 0.95 3mr1C1 ILE 123 HD13 0.19 -0.03 -0.14 -0.04 0.88 0.86 3mr1C1 GLN 124 H 0.10 0.57 -0.14 -0.55 8.47 8.45 3mr1C1 GLN 124 HA 0.04 -0.01 0.37 -0.75 4.36 4.01 3mr1C1 GLN 124 HB2 0.07 0.03 0.10 -0.04 2.15 2.31 3mr1C1 GLN 124 HB3 0.08 0.11 0.15 -0.04 2.02 2.32 3mr1C1 GLN 124 HG2 0.05 -0.01 -0.02 -0.04 2.40 2.38 3mr1C1 GLN 124 HG3 0.06 -0.02 -0.20 -0.04 2.39 2.19 3mr1C1 GLN 124 HE21 -0.06 0.01 0.01 -0.04 6.97 6.88 3mr1C1 GLN 124 HE22 0.04 -0.03 -0.00 -0.04 7.69 7.66 3mr1C1 VAL 125 H 0.07 0.57 -0.12 -0.55 8.24 8.21 3mr1C1 VAL 125 HA 0.13 -0.00 0.32 -0.75 4.13 3.82 3mr1C1 VAL 125 HB 0.10 0.10 0.10 -0.04 2.12 2.38 3mr1C1 VAL 125 HG13 0.21 -0.00 -0.16 -0.04 0.97 0.98 3mr1C1 VAL 125 HG23 0.06 0.03 0.03 -0.04 0.95 1.03 3mr1C1 THR 126 H 0.04 0.57 -0.22 -0.55 8.28 8.13 3mr1C1 THR 126 HA 0.07 -0.02 0.37 -0.75 4.39 4.06 3mr1C1 THR 126 HB 0.24 0.12 0.04 -0.04 4.32 4.67 3mr1C1 THR 126 HG23 0.22 -0.04 -0.40 -0.04 1.22 0.95 3mr1C1 TYR 127 H 0.07 0.58 -0.14 -0.55 8.29 8.25 3mr1C1 TYR 127 HA -0.63 0.00 0.45 -0.75 4.56 3.63 3mr1C1 TYR 127 HB2 -1.39 -0.00 0.11 -0.04 3.06 1.74 3mr1C1 TYR 127 HB3 -0.38 0.14 0.17 -0.04 2.98 2.87 3mr1C1 TYR 127 HD2 -0.93 0.02 -0.07 -0.04 7.15 6.13 3mr1C1 TYR 127 HE2 -0.17 0.01 -0.03 -0.04 6.85 6.62 3mr1C1 ASP 128 H -0.03 0.58 -0.11 -0.55 8.40 8.30 3mr1C1 ASP 128 HA -0.28 -0.02 0.40 -0.75 4.63 3.97 3mr1C1 ASP 128 HB2 -0.09 0.11 0.13 -0.04 2.71 2.81 3mr1C1 ASP 128 HB3 -0.54 -0.04 -0.01 -0.04 2.70 2.07 3mr1C1 ALA 129 H -0.12 0.71 -0.15 -0.55 8.40 8.30 3mr1C1 ALA 129 HA -0.22 0.01 0.50 -0.75 4.34 3.88 3mr1C1 ALA 129 HB3 0.11 0.02 0.08 -0.04 1.41 1.58 3mr1C1 MET 130 H -0.15 0.65 -0.09 -0.55 8.47 8.34 3mr1C1 MET 130 HA -0.09 -0.04 0.49 -0.75 4.52 4.13 3mr1C1 MET 130 HB2 -0.07 0.04 0.11 -0.04 2.15 2.19 3mr1C1 MET 130 HB3 -0.34 0.21 0.17 -0.04 2.03 2.04 3mr1C1 MET 130 HG2 -0.15 -0.06 -0.35 -0.04 2.63 2.02 3mr1C1 MET 130 HG3 -0.06 -0.04 -0.05 -0.04 2.56 2.37 3mr1C1 MET 130 HE3 -0.41 0.01 -0.04 -0.04 2.10 1.62 3mr1C1 MET 131 H -0.41 0.56 -0.18 -0.55 8.47 7.90 3mr1C1 MET 131 HA -0.27 -0.03 0.42 -0.75 4.52 3.89 3mr1C1 MET 131 HB2 -0.33 0.12 0.12 -0.04 2.15 2.03 3mr1C1 MET 131 HB3 -0.21 -0.05 0.01 -0.04 2.03 1.74 3mr1C1 MET 131 HG2 -1.04 0.20 0.00 -0.04 2.63 1.75 3mr1C1 MET 131 HG3 -0.34 -0.03 -0.02 -0.04 2.56 2.13 3mr1C1 MET 131 HE3 -0.10 -0.01 -0.01 -0.04 2.10 1.93 3mr1C1 LYS 132 H -0.26 0.53 -0.19 -0.55 8.42 7.94 3mr1C1 LYS 132 HA -0.12 0.00 0.38 -0.75 4.32 3.82 3mr1C1 LYS 132 HB2 -0.14 0.16 0.02 -0.04 1.87 1.88 3mr1C1 LYS 132 HB3 -0.06 -0.08 -0.06 -0.04 1.79 1.55 3mr1C1 LYS 132 HG2 -0.55 0.26 0.04 -0.04 1.46 1.16 3mr1C1 LYS 132 HG3 -0.20 -0.04 0.00 -0.04 1.46 1.19 3mr1C1 LYS 132 HD2 -0.06 -0.04 0.00 -0.04 1.69 1.55 3mr1C1 LYS 132 HD3 -0.17 -0.03 -0.06 -0.04 1.68 1.38 3mr1C1 LYS 132 HE2 -0.28 0.00 -0.04 -0.04 2.99 2.63 3mr1C1 LYS 132 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 3mr1C1 GLY 133 H -0.12 0.43 -0.35 -0.55 8.43 7.84 3mr1C1 GLY 133 HA2 -0.03 0.01 0.43 -0.51 4.01 3.91 3mr1C1 GLY 133 HA3 -0.04 0.04 0.28 -0.51 4.01 3.77 3mr1C1 ILE 134 H -0.17 0.55 -0.05 -0.55 8.25 8.03 3mr1C1 ILE 134 HA -0.21 -0.01 0.39 -0.75 4.18 3.59 3mr1C1 ILE 134 HB -0.36 0.11 0.12 -0.04 1.89 1.73 3mr1C1 ILE 134 HG12 -0.16 -0.06 -0.03 -0.04 1.49 1.19 3mr1C1 ILE 134 HG13 -0.12 0.10 0.03 -0.04 1.21 1.18 3mr1C1 ILE 134 HG23 -1.05 -0.02 -0.18 -0.04 0.93 -0.36 3mr1C1 ILE 134 HD13 -0.07 -0.02 -0.08 -0.04 0.88 0.66 3mr1C1 GLU 135 H -0.23 0.57 -0.25 -0.55 8.60 8.14 3mr1C1 GLU 135 HA -0.17 0.00 0.29 -0.75 4.29 3.66 3mr1C1 GLU 135 HB2 -0.08 0.13 0.12 -0.04 2.09 2.22 3mr1C1 GLU 135 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 3mr1C1 GLU 135 HG2 0.13 -0.05 0.03 -0.04 2.34 2.40 3mr1C1 GLU 135 HG3 -0.11 -0.06 -0.00 -0.04 2.34 2.13 3mr1C1 VAL 136 H -0.04 0.32 -0.48 -0.55 8.24 7.49 3mr1C1 VAL 136 HA 0.05 0.11 0.66 -0.75 4.13 4.21 3mr1C1 VAL 136 HB 0.05 -0.10 0.07 -0.04 2.12 2.10 3mr1C1 VAL 136 HG13 0.04 0.07 -0.01 -0.04 0.97 1.03 3mr1C1 VAL 136 HG23 0.04 0.01 -0.31 -0.04 0.95 0.65 3mr1C1 VAL 137 H 0.01 0.53 -0.34 -0.55 8.24 7.89 3mr1C1 VAL 137 HA 0.12 -0.06 0.15 -0.75 4.13 3.60 3mr1C1 VAL 137 HB 0.03 0.12 0.09 -0.04 2.12 2.32 3mr1C1 VAL 137 HG13 0.18 -0.02 -0.26 -0.04 0.97 0.83 3mr1C1 VAL 137 HG23 0.14 0.00 -0.05 -0.04 0.95 1.01 3mr1C1 ARG 138 H 0.12 0.25 0.19 -0.55 8.46 8.46 3mr1C1 ARG 138 HA 0.11 0.17 0.27 -0.75 4.34 4.13 3mr1C1 ARG 138 HB2 0.06 0.06 -0.07 -0.04 1.90 1.90 3mr1C1 ARG 138 HB3 0.09 0.10 0.08 -0.04 1.80 2.03 3mr1C1 ARG 138 HG2 0.08 0.10 -0.28 -0.04 1.67 1.53 3mr1C1 ARG 138 HG3 0.06 -0.05 -0.21 -0.04 1.67 1.43 3mr1C1 ARG 138 HD2 0.04 0.03 -0.03 -0.04 3.22 3.21 3mr1C1 ARG 138 HD3 0.05 0.04 -0.03 -0.04 3.22 3.23 3mr1C1 PRO 139 HA 0.07 0.13 0.33 -0.51 4.44 4.46 3mr1C1 PRO 139 HB2 0.04 0.06 0.07 -0.04 2.28 2.41 3mr1C1 PRO 139 HB3 0.05 -0.06 0.13 -0.04 2.02 2.10 3mr1C1 PRO 139 HG2 0.04 0.18 0.09 -0.04 2.03 2.30 3mr1C1 PRO 139 HG3 0.07 -0.13 -0.01 -0.04 2.03 1.91 3mr1C1 PRO 139 HD2 0.05 0.13 -0.08 -0.04 3.68 3.74 3mr1C1 PRO 139 HD3 0.08 0.18 -0.03 -0.04 3.65 3.84 3mr1C1 GLY 140 H 0.05 0.57 0.27 -0.55 8.43 8.77 3mr1C1 GLY 140 HA2 0.03 -0.05 0.37 -0.51 4.01 3.85 3mr1C1 GLY 140 HA3 0.03 0.11 0.51 -0.51 4.01 4.15 3mr1C1 ALA 141 H 0.05 0.39 -0.50 -0.55 8.40 7.80 3mr1C1 ALA 141 HA 0.03 0.06 0.61 -0.75 4.34 4.28 3mr1C1 ALA 141 HB3 0.05 -0.00 0.10 -0.04 1.41 1.52 3mr1C1 LYS 142 H 0.01 0.09 0.18 -0.55 8.42 8.14 3mr1C1 LYS 142 HA 0.00 0.28 0.88 -0.75 4.32 4.73 3mr1C1 LYS 142 HB2 -0.01 -0.28 -0.07 -0.04 1.87 1.46 3mr1C1 LYS 142 HB3 -0.02 0.22 -0.25 -0.04 1.79 1.71 3mr1C1 LYS 142 HG2 -0.01 -0.07 -0.02 -0.04 1.46 1.33 3mr1C1 LYS 142 HG3 -0.01 0.23 -0.13 -0.04 1.46 1.51 3mr1C1 LYS 142 HD2 -0.00 0.04 -0.26 -0.04 1.69 1.43 3mr1C1 LYS 142 HD3 0.01 0.05 -0.57 -0.04 1.68 1.12 3mr1C1 LYS 142 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 3mr1C1 LYS 142 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3mr1C1 LEU 143 H -0.03 0.66 0.17 -0.55 8.37 8.62 3mr1C1 LEU 143 HA -0.08 0.06 0.31 -0.75 4.35 3.89 3mr1C1 LEU 143 HB2 -0.07 0.16 0.16 -0.04 1.64 1.86 3mr1C1 LEU 143 HB3 -0.07 -0.10 0.15 -0.04 1.64 1.58 3mr1C1 LEU 143 HG -0.14 -0.03 -0.00 -0.04 1.64 1.42 3mr1C1 LEU 143 HD13 -0.27 0.01 -0.05 -0.04 0.93 0.58 3mr1C1 LEU 143 HD23 -0.09 0.01 0.04 -0.04 0.89 0.81 3mr1C1 GLY 144 H -0.04 0.65 -0.05 -0.55 8.43 8.45 3mr1C1 GLY 144 HA2 -0.05 0.02 0.39 -0.51 4.01 3.86 3mr1C1 GLY 144 HA3 -0.03 0.08 0.23 -0.51 4.01 3.78 3mr1C1 ASP 145 H -0.00 0.48 -0.49 -0.55 8.40 7.84 3mr1C1 ASP 145 HA 0.06 -0.08 0.51 -0.75 4.63 4.37 3mr1C1 ASP 145 HB2 0.03 0.27 0.10 -0.04 2.71 3.07 3mr1C1 ASP 145 HB3 0.05 0.05 0.03 -0.04 2.70 2.78 3mr1C1 ILE 146 H 0.00 0.41 -0.21 -0.55 8.25 7.90 3mr1C1 ILE 146 HA 0.02 0.00 0.45 -0.75 4.18 3.90 3mr1C1 ILE 146 HB -0.04 0.00 0.11 -0.04 1.89 1.92 3mr1C1 ILE 146 HG12 0.04 0.00 -0.04 -0.04 1.49 1.45 3mr1C1 ILE 146 HG13 0.00 0.00 0.01 -0.04 1.21 1.18 3mr1C1 ILE 146 HG23 0.00 0.00 -0.19 -0.04 0.93 0.70 3mr1C1 ILE 146 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.71 3mr1C1 GLY 147 H -0.02 0.22 -0.19 -0.55 8.43 7.89 3mr1C1 GLY 147 HA2 0.00 0.08 0.06 -0.51 4.01 3.64 3mr1C1 GLY 147 HA3 -0.05 0.11 -0.20 -0.51 4.01 3.37 3mr1C1 TYR 148 H 0.14 0.49 -0.45 -0.55 8.29 7.92 3mr1C1 TYR 148 HA 0.03 0.08 0.41 -0.75 4.56 4.33 3mr1C1 TYR 148 HB2 0.01 -0.01 -0.33 -0.04 3.06 2.68 3mr1C1 TYR 148 HB3 0.01 0.07 0.01 -0.04 2.98 3.03 3mr1C1 TYR 148 HD2 0.02 0.16 0.01 -0.04 7.15 7.30 3mr1C1 TYR 148 HE2 0.02 0.02 0.01 -0.04 6.85 6.86 3mr1C1 ALA 149 H 0.12 0.49 -0.26 -0.55 8.40 8.20 3mr1C1 ALA 149 HA -0.03 -0.02 0.35 -0.75 4.34 3.89 3mr1C1 ALA 149 HB3 0.04 0.03 -0.05 -0.04 1.41 1.39 3mr1C1 ILE 150 H 0.01 0.48 -0.21 -0.55 8.25 7.98 3mr1C1 ILE 150 HA 0.02 0.09 0.45 -0.75 4.18 3.99 3mr1C1 ILE 150 HB 0.03 0.10 0.13 -0.04 1.89 2.11 3mr1C1 ILE 150 HG12 -0.02 0.15 -0.02 -0.04 1.49 1.55 3mr1C1 ILE 150 HG13 -0.01 0.06 0.07 -0.04 1.21 1.29 3mr1C1 ILE 150 HG23 0.06 -0.04 -0.14 -0.04 0.93 0.77 3mr1C1 ILE 150 HD13 0.01 -0.04 -0.08 -0.04 0.88 0.74 3mr1C1 GLN 151 H 0.02 0.68 0.02 -0.55 8.47 8.65 3mr1C1 GLN 151 HA 0.06 -0.03 0.40 -0.75 4.36 4.04 3mr1C1 GLN 151 HB2 0.11 0.07 0.31 -0.04 2.15 2.60 3mr1C1 GLN 151 HB3 0.01 0.07 0.23 -0.04 2.02 2.28 3mr1C1 GLN 151 HG2 -0.01 0.01 -0.22 -0.04 2.40 2.15 3mr1C1 GLN 151 HG3 0.04 -0.05 0.05 -0.04 2.39 2.39 3mr1C1 GLN 151 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.92 3mr1C1 GLN 151 HE22 -0.01 0.00 -0.00 -0.04 7.69 7.64 3mr1C1 SER 152 H -0.20 0.67 -0.11 -0.55 8.46 8.27 3mr1C1 SER 152 HA -0.14 -0.04 0.40 -0.75 4.49 3.96 3mr1C1 SER 152 HB2 -0.28 0.12 0.13 -0.04 3.95 3.88 3mr1C1 SER 152 HB3 -0.19 -0.07 -0.00 -0.04 3.93 3.63 3mr1C1 TYR 153 H 0.10 0.50 -0.24 -0.55 8.29 8.10 3mr1C1 TYR 153 HA 0.08 -0.00 0.40 -0.75 4.56 4.28 3mr1C1 TYR 153 HB2 -0.00 0.08 0.13 -0.04 3.06 3.23 3mr1C1 TYR 153 HB3 0.00 0.06 0.17 -0.04 2.98 3.17 3mr1C1 TYR 153 HD2 0.02 0.02 -0.14 -0.04 7.15 7.00 3mr1C1 TYR 153 HE2 -0.10 -0.02 -0.04 -0.04 6.85 6.66 3mr1C1 ALA 154 H 0.18 0.59 -0.01 -0.55 8.40 8.61 3mr1C1 ALA 154 HA 0.23 0.01 0.28 -0.75 4.34 4.11 3mr1C1 ALA 154 HB3 0.16 -0.00 -0.07 -0.04 1.41 1.46 3mr1C1 GLU 155 H 0.05 0.69 -0.08 -0.55 8.60 8.72 3mr1C1 GLU 155 HA 0.03 0.27 0.50 -0.75 4.29 4.34 3mr1C1 GLU 155 HB2 -0.02 0.14 0.11 -0.04 2.09 2.28 3mr1C1 GLU 155 HB3 -0.02 -0.09 0.01 -0.04 1.99 1.85 3mr1C1 GLU 155 HG2 0.01 0.08 0.12 -0.04 2.34 2.51 3mr1C1 GLU 155 HG3 0.03 -0.01 0.07 -0.04 2.34 2.38 3mr1C1 LYS 156 H -0.05 0.54 -0.20 -0.55 8.42 8.16 3mr1C1 LYS 156 HA -0.12 0.00 0.55 -0.75 4.32 3.99 3mr1C1 LYS 156 HB2 -0.19 0.00 0.12 -0.04 1.87 1.75 3mr1C1 LYS 156 HB3 -0.21 0.00 0.13 -0.04 1.79 1.67 3mr1C1 LYS 156 HG2 -0.08 -0.09 0.04 -0.04 1.46 1.29 3mr1C1 LYS 156 HG3 -0.08 0.35 0.16 -0.04 1.46 1.86 3mr1C1 LYS 156 HD2 -0.05 -0.00 -0.03 -0.04 1.69 1.57 3mr1C1 LYS 156 HD3 -0.08 -0.04 0.02 -0.04 1.68 1.53 3mr1C1 LYS 156 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 3mr1C1 LYS 156 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 3mr1C1 HIS 157 H 0.01 0.40 -0.46 -0.55 8.41 7.80 3mr1C1 HIS 157 HA -0.18 0.11 0.78 -0.75 4.63 4.60 3mr1C1 HIS 157 HB2 -0.02 0.14 0.11 -0.04 3.26 3.45 3mr1C1 HIS 157 HB3 -0.09 -0.07 0.15 -0.04 3.20 3.15 3mr1C1 HIS 157 HD2 -0.05 -0.04 0.02 -0.04 6.97 6.85 3mr1C1 HIS 157 HE1 -1.03 -0.04 -0.04 -0.04 7.75 6.59 3mr1C1 ASN 158 H -0.13 0.41 -0.32 -0.55 8.53 7.94 3mr1C1 ASN 158 HA -0.13 0.04 0.32 -0.75 4.76 4.24 3mr1C1 ASN 158 HB2 -0.18 -0.06 -0.22 -0.04 2.88 2.37 3mr1C1 ASN 158 HB3 -0.34 0.14 0.17 -0.04 2.79 2.72 3mr1C1 ASN 158 HD21 -0.06 -0.07 0.06 -0.04 7.03 6.92 3mr1C1 ASN 158 HD22 -0.13 -0.00 0.07 -0.04 7.74 7.64 3mr1C1 TYR 159 H -0.03 0.31 -0.15 -0.55 8.29 7.86 3mr1C1 TYR 159 HA 0.04 0.29 0.88 -0.75 4.56 5.02 3mr1C1 TYR 159 HB2 0.06 -0.03 -0.12 -0.04 3.06 2.94 3mr1C1 TYR 159 HB3 0.06 0.02 0.03 -0.04 2.98 3.05 3mr1C1 TYR 159 HD2 0.06 0.06 0.01 -0.04 7.15 7.24 3mr1C1 TYR 159 HE2 0.05 -0.07 -0.04 -0.04 6.85 6.75 3mr1C1 SER 160 H 0.21 0.53 0.19 -0.55 8.46 8.85 3mr1C1 SER 160 HA 0.08 0.19 0.94 -0.75 4.49 4.95 3mr1C1 SER 160 HB2 0.13 -0.17 0.04 -0.04 3.95 3.91 3mr1C1 SER 160 HB3 0.11 0.12 -0.12 -0.04 3.93 4.00 3mr1C1 VAL 161 H 0.08 0.15 0.13 -0.55 8.24 8.04 3mr1C1 VAL 161 HA 0.11 0.23 0.87 -0.75 4.13 4.59 3mr1C1 VAL 161 HB 0.07 -0.08 0.06 -0.04 2.12 2.12 3mr1C1 VAL 161 HG13 0.16 0.10 -0.17 -0.04 0.97 1.01 3mr1C1 VAL 161 HG23 0.09 -0.00 -0.12 -0.04 0.95 0.88 3mr1C1 VAL 162 H 0.11 0.57 0.29 -0.55 8.24 8.67 3mr1C1 VAL 162 HA 0.12 0.10 0.50 -0.75 4.13 4.09 3mr1C1 VAL 162 HB 0.11 0.07 0.16 -0.04 2.12 2.42 3mr1C1 VAL 162 HG13 0.19 -0.04 -0.12 -0.04 0.97 0.96 3mr1C1 VAL 162 HG23 0.07 0.03 -0.15 -0.04 0.95 0.86 3mr1C1 ARG 163 H 0.07 0.07 0.22 -0.55 8.46 8.27 3mr1C1 ARG 163 HA 0.10 0.20 0.79 -0.75 4.34 4.68 3mr1C1 ARG 163 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.89 3mr1C1 ARG 163 HB3 -0.28 -0.00 0.01 -0.04 1.80 1.49 3mr1C1 ARG 163 HG2 -1.16 -0.02 -0.09 -0.04 1.67 0.36 3mr1C1 ARG 163 HG3 -0.10 0.23 -0.09 -0.04 1.67 1.67 3mr1C1 ARG 163 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.16 3mr1C1 ARG 163 HD3 -0.41 -0.02 -0.03 -0.04 3.22 2.73 3mr1C1 ASP 164 H 0.02 0.01 0.03 -0.55 8.40 7.92 3mr1C1 ASP 164 HA -0.12 0.17 0.18 -0.75 4.63 4.11 3mr1C1 ASP 164 HB2 -0.36 -0.03 0.00 -0.04 2.71 2.29 3mr1C1 ASP 164 HB3 -0.53 0.05 0.06 -0.04 2.70 2.24 3mr1C1 TYR 165 H 0.11 0.16 -0.30 -0.55 8.29 7.71 3mr1C1 TYR 165 HA 0.04 0.17 0.76 -0.75 4.56 4.78 3mr1C1 TYR 165 HB2 -0.00 -0.02 -0.09 -0.04 3.06 2.90 3mr1C1 TYR 165 HB3 0.01 0.07 -0.03 -0.04 2.98 2.99 3mr1C1 TYR 165 HD2 0.03 -0.01 -0.12 -0.04 7.15 7.00 3mr1C1 TYR 165 HE2 -0.00 -0.01 -0.14 -0.04 6.85 6.65 3mr1C1 THR 166 H 0.16 0.24 0.12 -0.55 8.28 8.25 3mr1C1 THR 166 HA 0.12 0.14 0.89 -0.75 4.39 4.78 3mr1C1 THR 166 HB 0.05 0.03 -0.23 -0.04 4.32 4.13 3mr1C1 THR 166 HG23 0.05 -0.02 -0.35 -0.04 1.22 0.86 3mr1C1 GLY 167 H 0.08 0.40 0.21 -0.55 8.43 8.57 3mr1C1 GLY 167 HA2 0.12 0.09 0.61 -0.51 4.01 4.32 3mr1C1 GLY 167 HA3 0.06 0.18 0.36 -0.51 4.01 4.10 3mr1C1 HIS 168 H -0.21 0.13 0.29 -0.55 8.41 8.07 3mr1C1 HIS 168 HA 0.09 0.23 0.94 -0.75 4.63 5.14 3mr1C1 HIS 168 HB2 0.17 0.13 0.10 -0.04 3.26 3.62 3mr1C1 HIS 168 HB3 0.13 0.02 -0.19 -0.04 3.20 3.12 3mr1C1 HIS 168 HD2 0.19 0.12 -0.08 -0.04 6.97 7.16 3mr1C1 HIS 168 HE1 0.20 -0.01 -0.02 -0.04 7.75 7.87 3mr1C1 GLY 169 H 0.19 0.41 0.02 -0.55 8.43 8.51 3mr1C1 GLY 169 HA2 0.29 0.23 0.81 -0.51 4.01 4.84 3mr1C1 GLY 169 HA3 0.21 0.16 0.03 -0.51 4.01 3.89 3mr1C1 ILE 170 H 0.27 0.49 0.25 -0.55 8.25 8.71 3mr1C1 ILE 170 HA 0.16 0.23 0.52 -0.75 4.18 4.33 3mr1C1 ILE 170 HB 0.28 0.15 -0.26 -0.04 1.89 2.01 3mr1C1 ILE 170 HG12 0.16 -0.00 0.02 -0.04 1.49 1.63 3mr1C1 ILE 170 HG13 0.12 0.18 0.20 -0.04 1.21 1.66 3mr1C1 ILE 170 HG23 0.15 -0.04 -0.21 -0.04 0.93 0.79 3mr1C1 ILE 170 HD13 0.22 -0.05 -0.12 -0.04 0.88 0.89 3mr1C1 GLY 171 H 0.09 0.51 0.08 -0.55 8.43 8.56 3mr1C1 GLY 171 HA2 0.41 0.07 0.36 -0.51 4.01 4.34 3mr1C1 GLY 171 HA3 0.33 0.02 0.65 -0.51 4.01 4.50 3mr1C1 ARG 172 H -0.05 0.15 0.14 -0.55 8.46 8.15 3mr1C1 ARG 172 HA -0.36 0.41 0.84 -0.75 4.34 4.47 3mr1C1 ARG 172 HB2 -0.20 -0.05 0.07 -0.04 1.90 1.68 3mr1C1 ARG 172 HB3 -0.28 0.03 0.16 -0.04 1.80 1.67 3mr1C1 ARG 172 HG2 -1.66 0.13 0.03 -0.04 1.67 0.13 3mr1C1 ARG 172 HG3 -0.90 -0.09 0.04 -0.04 1.67 0.67 3mr1C1 ARG 172 HD2 -0.20 -0.03 0.03 -0.04 3.22 2.98 3mr1C1 ARG 172 HD3 -0.33 0.03 0.04 -0.04 3.22 2.92 3mr1C1 VAL 173 H -0.05 0.00 -0.17 -0.55 8.24 7.47 3mr1C1 VAL 173 HA -0.23 0.17 0.69 -0.75 4.13 4.01 3mr1C1 VAL 173 HB -0.01 -0.07 -0.12 -0.04 2.12 1.88 3mr1C1 VAL 173 HG13 -0.01 -0.01 -0.38 -0.04 0.97 0.53 3mr1C1 VAL 173 HG23 -0.02 0.02 -0.16 -0.04 0.95 0.75 3mr1C1 PHE 174 H -0.46 0.16 0.01 -0.55 8.34 7.50 3mr1C1 PHE 174 HA -0.91 0.06 0.46 -0.75 4.62 3.47 3mr1C1 PHE 174 HB2 -0.62 0.02 0.04 -0.04 3.15 2.55 3mr1C1 PHE 174 HB3 -0.54 -0.05 0.06 -0.04 3.06 2.50 3mr1C1 PHE 174 HD2 -0.84 0.04 -0.09 -0.04 7.28 6.35 3mr1C1 PHE 174 HE2 -0.34 0.02 -0.21 -0.04 7.38 6.81 3mr1C1 PHE 174 HZ -0.21 -0.02 -0.16 -0.04 7.32 6.89 3mr1C1 HIS 175 H -0.09 0.09 -0.04 -0.55 8.41 7.82 3mr1C1 HIS 175 HA -0.08 0.39 0.91 -0.75 4.63 5.10 3mr1C1 HIS 175 HB2 -0.12 -0.06 0.08 -0.04 3.26 3.12 3mr1C1 HIS 175 HB3 -0.18 0.05 -0.05 -0.04 3.20 2.97 3mr1C1 HIS 175 HD2 -2.10 0.06 -0.09 -0.04 6.97 4.80 3mr1C1 HIS 175 HE1 -1.30 0.01 -0.12 -0.04 7.75 6.30 3mr1C1 ASP 176 H 0.22 0.81 -0.01 -0.55 8.40 8.87 3mr1C1 ASP 176 HA 0.09 0.13 0.71 -0.75 4.63 4.81 3mr1C1 ASP 176 HB2 0.09 -0.07 -0.43 -0.04 2.71 2.26 3mr1C1 ASP 176 HB3 0.14 0.06 -0.23 -0.04 2.70 2.63 3mr1C1 LYS 177 H 0.07 0.10 0.11 -0.55 8.42 8.15 3mr1C1 LYS 177 HA 0.07 0.06 0.55 -0.75 4.32 4.25 3mr1C1 LYS 177 HB2 0.03 -0.06 0.13 -0.04 1.87 1.93 3mr1C1 LYS 177 HB3 0.04 0.03 0.08 -0.04 1.79 1.89 3mr1C1 LYS 177 HG2 0.05 -0.03 0.05 -0.04 1.46 1.48 3mr1C1 LYS 177 HG3 0.04 -0.04 -0.15 -0.04 1.46 1.27 3mr1C1 LYS 177 HD2 0.02 0.15 -0.21 -0.04 1.69 1.61 3mr1C1 LYS 177 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.56 3mr1C1 LYS 177 HE2 0.02 -0.09 0.01 -0.04 2.99 2.89 3mr1C1 LYS 177 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 3mr1C1 PRO 178 HA 0.02 0.02 0.39 -0.51 4.44 4.36 3mr1C1 PRO 178 HB2 -0.06 0.15 0.03 -0.04 2.28 2.37 3mr1C1 PRO 178 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 3mr1C1 PRO 178 HG2 -0.18 0.05 -0.14 -0.04 2.03 1.71 3mr1C1 PRO 178 HG3 -0.07 0.01 0.01 -0.04 2.03 1.93 3mr1C1 PRO 178 HD2 0.06 0.06 0.14 -0.04 3.68 3.90 3mr1C1 PRO 178 HD3 0.07 0.14 0.39 -0.04 3.65 4.21 3mr1C1 SER 179 H -0.00 0.07 0.14 -0.55 8.46 8.12 3mr1C1 SER 179 HA 0.06 0.32 0.85 -0.75 4.49 4.97 3mr1C1 SER 179 HB2 -0.01 -0.08 0.07 -0.04 3.95 3.89 3mr1C1 SER 179 HB3 0.01 0.06 -0.02 -0.04 3.93 3.94 3mr1C1 ILE 180 H 0.02 0.65 -0.16 -0.55 8.25 8.22 3mr1C1 ILE 180 HA -0.14 0.11 0.70 -0.75 4.18 4.09 3mr1C1 ILE 180 HB 0.00 -0.14 0.13 -0.04 1.89 1.84 3mr1C1 ILE 180 HG12 -0.05 0.02 -0.40 -0.04 1.49 1.02 3mr1C1 ILE 180 HG13 -0.05 0.13 -0.13 -0.04 1.21 1.12 3mr1C1 ILE 180 HG23 -0.07 0.01 -0.11 -0.04 0.93 0.73 3mr1C1 ILE 180 HD13 -0.63 0.01 -0.29 -0.04 0.88 -0.07 3mr1C1 LEU 181 H -0.12 0.17 0.00 -0.55 8.37 7.87 3mr1C1 LEU 181 HA -0.06 0.11 0.48 -0.75 4.35 4.13 3mr1C1 LEU 181 HB2 -0.27 -0.04 0.12 -0.04 1.64 1.42 3mr1C1 LEU 181 HB3 -0.63 0.04 0.05 -0.04 1.64 1.06 3mr1C1 LEU 181 HG -0.19 0.09 0.01 -0.04 1.64 1.51 3mr1C1 LEU 181 HD13 -0.07 -0.00 -0.17 -0.04 0.93 0.65 3mr1C1 LEU 181 HD23 -0.43 -0.00 0.01 -0.04 0.89 0.42 3mr1C1 ASN 182 H 0.08 0.25 0.20 -0.55 8.53 8.51 3mr1C1 ASN 182 HA 0.04 0.12 0.63 -0.75 4.76 4.80 3mr1C1 ASN 182 HB2 0.19 0.18 0.15 -0.04 2.88 3.36 3mr1C1 ASN 182 HB3 0.12 -0.03 0.17 -0.04 2.79 3.01 3mr1C1 ASN 182 HD21 0.10 -0.01 -0.21 -0.04 7.03 6.87 3mr1C1 ASN 182 HD22 0.14 0.22 0.08 -0.04 7.74 8.13 3mr1C1 TYR 183 H -0.28 0.22 -0.23 -0.55 8.29 7.45 3mr1C1 TYR 183 HA 0.03 0.26 0.68 -0.75 4.56 4.78 3mr1C1 TYR 183 HB2 0.02 -0.00 0.01 -0.04 3.06 3.05 3mr1C1 TYR 183 HB3 0.04 0.08 -0.21 -0.04 2.98 2.84 3mr1C1 TYR 183 HD2 0.04 -0.00 -0.17 -0.04 7.15 6.97 3mr1C1 TYR 183 HE2 0.02 0.14 0.02 -0.04 6.85 6.99 3mr1C1 GLY 184 H 0.16 0.35 -0.01 -0.55 8.43 8.38 3mr1C1 GLY 184 HA2 0.11 0.03 0.12 -0.51 4.01 3.77 3mr1C1 GLY 184 HA3 -0.04 0.13 0.70 -0.51 4.01 4.29 3mr1C1 ARG 185 H 0.04 0.13 0.13 -0.55 8.46 8.21 3mr1C1 ARG 185 HA 0.12 0.14 0.80 -0.75 4.34 4.64 3mr1C1 ASN 186 H -0.43 0.14 0.12 -0.55 8.53 7.82 3mr1C1 ASN 186 HA -0.17 0.05 0.24 -0.75 4.76 4.13 3mr1C1 ASN 186 HB2 -1.47 0.02 0.13 -0.04 2.88 1.52 3mr1C1 ASN 186 HB3 -0.41 0.04 -0.02 -0.04 2.79 2.36 3mr1C1 ASN 186 HD21 -0.06 0.04 -0.00 -0.04 7.03 6.96 3mr1C1 ASN 186 HD22 -0.29 0.01 -0.02 -0.04 7.74 7.40 3mr1C1 GLY 187 H -0.07 0.08 0.04 -0.55 8.43 7.94 3mr1C1 GLY 187 HA2 -0.04 -0.01 0.32 -0.51 4.01 3.78 3mr1C1 GLY 187 HA3 -0.06 0.09 0.36 -0.51 4.01 3.89 3mr1C1 THR 188 H -0.04 0.21 -0.38 -0.55 8.28 7.52 3mr1C1 THR 188 HA -0.03 0.20 0.69 -0.75 4.39 4.50 3mr1C1 THR 188 HB -0.02 -0.07 0.12 -0.04 4.32 4.30 3mr1C1 THR 188 HG23 -0.02 0.03 -0.07 -0.04 1.22 1.12 3mr1C1 GLY 189 H -0.02 0.14 0.16 -0.55 8.43 8.15 3mr1C1 GLY 189 HA2 -0.03 0.04 0.35 -0.51 4.01 3.87 3mr1C1 GLY 189 HA3 -0.04 -0.01 0.45 -0.51 4.01 3.90 3mr1C1 LEU 190 H -0.03 0.07 0.19 -0.55 8.37 8.05 3mr1C1 LEU 190 HA -0.01 0.14 0.52 -0.75 4.35 4.24 3mr1C1 LEU 190 HB2 -0.00 0.06 0.12 -0.04 1.64 1.77 3mr1C1 LEU 190 HB3 -0.01 0.01 0.13 -0.04 1.64 1.72 3mr1C1 LEU 190 HG -0.04 -0.11 0.10 -0.04 1.64 1.55 3mr1C1 LEU 190 HD13 -0.02 0.02 -0.31 -0.04 0.93 0.57 3mr1C1 LEU 190 HD23 -0.01 0.01 0.03 -0.04 0.89 0.87 3mr1C1 THR 191 H 0.00 0.12 0.17 -0.55 8.28 8.02 3mr1C1 THR 191 HA 0.01 0.21 0.55 -0.75 4.39 4.41 3mr1C1 THR 191 HB 0.02 -0.07 0.14 -0.04 4.32 4.36 3mr1C1 THR 191 HG23 0.02 0.07 -0.09 -0.04 1.22 1.19 3mr1C1 LEU 192 H 0.04 0.78 0.27 -0.55 8.37 8.90 3mr1C1 LEU 192 HA 0.08 0.00 0.41 -0.75 4.35 4.09 3mr1C1 LEU 192 HB2 0.08 0.15 0.10 -0.04 1.64 1.93 3mr1C1 LEU 192 HB3 0.14 -0.00 -0.19 -0.04 1.64 1.54 3mr1C1 LEU 192 HG 0.25 -0.00 -0.09 -0.04 1.64 1.75 3mr1C1 LEU 192 HD13 -0.02 -0.01 -0.22 -0.04 0.93 0.64 3mr1C1 LEU 192 HD23 0.16 -0.01 -0.17 -0.04 0.89 0.82 3mr1C1 LYS 193 H 0.11 0.19 0.18 -0.55 8.42 8.35 3mr1C1 LYS 193 HA 0.07 0.10 0.84 -0.75 4.32 4.57 3mr1C1 GLU 194 H 0.07 0.12 0.11 -0.55 8.60 8.35 3mr1C1 GLU 194 HA 0.14 0.13 0.33 -0.75 4.29 4.13 3mr1C1 GLU 194 HB2 0.06 0.12 -0.02 -0.04 2.09 2.21 3mr1C1 GLU 194 HB3 0.06 -0.05 0.10 -0.04 1.99 2.06 3mr1C1 GLU 194 HG2 0.10 0.03 -0.29 -0.04 2.34 2.13 3mr1C1 GLU 194 HG3 0.09 0.00 -0.16 -0.04 2.34 2.23 3mr1C1 GLY 195 H 0.31 0.64 0.35 -0.55 8.43 9.19 3mr1C1 GLY 195 HA2 0.38 0.02 0.41 -0.51 4.01 4.30 3mr1C1 GLY 195 HA3 0.15 0.13 0.75 -0.51 4.01 4.52 3mr1C1 MET 196 H 0.14 0.38 0.01 -0.55 8.47 8.45 3mr1C1 MET 196 HA 0.07 0.29 0.89 -0.75 4.52 5.02 3mr1C1 MET 196 HB2 0.28 -0.06 0.15 -0.04 2.15 2.47 3mr1C1 MET 196 HB3 0.35 0.03 0.01 -0.04 2.03 2.38 3mr1C1 MET 196 HG2 0.11 0.11 -0.02 -0.04 2.63 2.79 3mr1C1 MET 196 HG3 0.12 0.09 0.01 -0.04 2.56 2.73 3mr1C1 MET 196 HE3 0.06 0.02 -0.02 -0.04 2.10 2.12 3mr1C1 PHE 197 H 0.14 0.26 0.31 -0.55 8.34 8.49 3mr1C1 PHE 197 HA -0.11 0.25 1.17 -0.75 4.62 5.18 3mr1C1 PHE 197 HB2 -0.01 0.18 0.28 -0.04 3.15 3.57 3mr1C1 PHE 197 HB3 -0.01 0.01 0.08 -0.04 3.06 3.11 3mr1C1 PHE 197 HD2 -0.28 0.07 0.00 -0.04 7.28 7.03 3mr1C1 PHE 197 HE2 -1.20 -0.06 -0.10 -0.04 7.38 5.98 3mr1C1 PHE 197 HZ -0.79 -0.12 -0.29 -0.04 7.32 6.08 3mr1C1 PHE 198 H -0.19 0.57 0.36 -0.55 8.34 8.52 3mr1C1 PHE 198 HA 0.09 0.19 0.72 -0.75 4.62 4.86 3mr1C1 PHE 198 HB2 0.03 0.00 -0.17 -0.04 3.15 2.97 3mr1C1 PHE 198 HB3 0.09 0.08 -0.16 -0.04 3.06 3.03 3mr1C1 PHE 198 HD2 0.05 0.07 -0.44 -0.04 7.28 6.92 3mr1C1 PHE 198 HE2 0.03 -0.02 -0.19 -0.04 7.38 7.16 3mr1C1 PHE 198 HZ 0.03 -0.00 -0.17 -0.04 7.32 7.14 3mr1C1 THR 199 H 0.03 0.47 0.32 -0.55 8.28 8.55 3mr1C1 THR 199 HA 0.05 0.26 1.29 -0.75 4.39 5.23 3mr1C1 THR 199 HB -0.01 0.07 0.05 -0.04 4.32 4.38 3mr1C1 THR 199 HG23 -0.09 0.02 -0.01 -0.04 1.22 1.10 3mr1C1 VAL 200 H 0.08 0.57 0.32 -0.55 8.24 8.66 3mr1C1 VAL 200 HA 0.09 0.09 0.81 -0.75 4.13 4.36 3mr1C1 VAL 200 HB 0.04 -0.03 0.17 -0.04 2.12 2.26 3mr1C1 VAL 200 HG13 0.01 0.01 -0.06 -0.04 0.97 0.89 3mr1C1 VAL 200 HG23 0.17 0.01 -0.23 -0.04 0.95 0.85 3mr1C1 GLU 201 H 0.07 0.10 -0.01 -0.55 8.60 8.21 3mr1C1 GLU 201 HA 0.06 0.47 1.11 -0.75 4.29 5.18 3mr1C1 GLU 201 HB2 0.09 0.02 -0.02 -0.04 2.09 2.13 3mr1C1 GLU 201 HB3 0.09 -0.04 -0.19 -0.04 1.99 1.80 3mr1C1 GLU 201 HG2 0.10 -0.12 -0.16 -0.04 2.34 2.12 3mr1C1 GLU 201 HG3 0.12 -0.00 -0.22 -0.04 2.34 2.20 3mr1C1 PRO 202 HA 0.08 0.02 0.40 -0.51 4.44 4.43 3mr1C1 PRO 202 HB2 0.07 0.05 -0.08 -0.04 2.28 2.27 3mr1C1 PRO 202 HB3 0.06 0.00 0.06 -0.04 2.02 2.10 3mr1C1 PRO 202 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 3mr1C1 PRO 202 HG3 0.01 0.01 -0.01 -0.04 2.03 1.99 3mr1C1 PRO 202 HD2 0.04 0.32 0.08 -0.04 3.68 4.08 3mr1C1 PRO 202 HD3 0.03 -0.02 -0.08 -0.04 3.65 3.54 3mr1C1 MET 203 H 0.08 0.17 0.24 -0.55 8.47 8.42 3mr1C1 MET 203 HA 0.03 0.34 0.90 -0.75 4.52 5.05 3mr1C1 MET 203 HB2 0.06 -0.12 0.11 -0.04 2.15 2.15 3mr1C1 MET 203 HB3 0.02 0.01 -0.08 -0.04 2.03 1.94 3mr1C1 MET 203 HG2 -0.03 0.19 -0.14 -0.04 2.63 2.61 3mr1C1 MET 203 HG3 0.03 0.10 -0.32 -0.04 2.56 2.32 3mr1C1 MET 203 HE3 0.13 -0.00 -0.13 -0.04 2.10 2.06 3mr1C1 ILE 204 H 0.02 0.70 0.30 -0.55 8.25 8.73 3mr1C1 ILE 204 HA 0.07 0.24 0.94 -0.75 4.18 4.67 3mr1C1 ILE 204 HB -0.02 -0.03 0.07 -0.04 1.89 1.87 3mr1C1 ILE 204 HG12 0.06 -0.01 -0.29 -0.04 1.49 1.21 3mr1C1 ILE 204 HG13 0.07 -0.01 -0.12 -0.04 1.21 1.10 3mr1C1 ILE 204 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.72 3mr1C1 ILE 204 HD13 0.09 0.04 -0.21 -0.04 0.88 0.77 3mr1C1 ASN 205 H 0.08 0.50 0.18 -0.55 8.53 8.75 3mr1C1 ASN 205 HA 0.03 0.24 0.94 -0.75 4.76 5.21 3mr1C1 ASN 205 HB2 0.11 0.01 -0.22 -0.04 2.88 2.74 3mr1C1 ASN 205 HB3 0.08 -0.17 -0.20 -0.04 2.79 2.46 3mr1C1 ASN 205 HD21 0.04 -0.04 -0.25 -0.04 7.03 6.74 3mr1C1 ASN 205 HD22 0.07 0.44 -0.04 -0.04 7.74 8.17 3mr1C1 ALA 206 H 0.05 0.63 0.16 -0.55 8.40 8.69 3mr1C1 ALA 206 HA 0.38 0.14 0.58 -0.75 4.34 4.68 3mr1C1 ALA 206 HB3 0.12 -0.05 0.08 -0.04 1.41 1.52 3mr1C1 GLY 207 H 0.10 0.00 -0.28 -0.55 8.43 7.71 3mr1C1 GLY 207 HA2 0.08 0.28 0.79 -0.51 4.01 4.66 3mr1C1 GLY 207 HA3 0.07 -0.14 0.32 -0.51 4.01 3.76 3mr1C1 ASN 208 H 0.07 0.02 0.09 -0.55 8.53 8.16 3mr1C1 ASN 208 HA 0.13 0.15 0.35 -0.75 4.76 4.65 3mr1C1 ASN 208 HB2 0.07 0.08 0.11 -0.04 2.88 3.09 3mr1C1 ASN 208 HB3 0.05 -0.09 0.07 -0.04 2.79 2.78 3mr1C1 ASN 208 HD21 0.19 0.04 0.04 -0.04 7.03 7.25 3mr1C1 ASN 208 HD22 0.11 0.08 0.03 -0.04 7.74 7.92 3mr1C1 TYR 209 H 0.45 0.15 0.13 -0.55 8.29 8.47 3mr1C1 TYR 209 HA 0.03 0.13 0.18 -0.75 4.56 4.14 3mr1C1 TYR 209 HB2 -0.01 0.24 -0.05 -0.04 3.06 3.20 3mr1C1 TYR 209 HB3 0.00 -0.02 0.08 -0.04 2.98 3.00 3mr1C1 TYR 209 HD2 -0.04 -0.00 0.07 -0.04 7.15 7.13 3mr1C1 TYR 209 HE2 -0.06 0.01 -0.00 -0.04 6.85 6.75 3mr1C1 ASP 210 H -0.18 -0.03 -0.30 -0.55 8.40 7.34 3mr1C1 ASP 210 HA -0.55 0.05 0.28 -0.75 4.63 3.66 3mr1C1 ASP 210 HB2 -0.28 -0.01 0.08 -0.04 2.71 2.46 3mr1C1 ASP 210 HB3 -0.12 -0.12 0.04 -0.04 2.70 2.46 3mr1C1 THR 211 H -0.13 0.17 0.24 -0.55 8.28 8.01 3mr1C1 THR 211 HA -0.01 0.16 1.14 -0.75 4.39 4.92 3mr1C1 THR 211 HB 0.03 0.04 0.00 -0.04 4.32 4.35 3mr1C1 THR 211 HG23 0.02 0.05 -0.22 -0.04 1.22 1.03 3mr1C1 ILE 212 H 0.01 0.64 0.30 -0.55 8.25 8.66 3mr1C1 ILE 212 HA 0.02 0.15 0.89 -0.75 4.18 4.48 3mr1C1 ILE 212 HB 0.02 -0.01 0.01 -0.04 1.89 1.87 3mr1C1 ILE 212 HG12 -0.00 0.09 -0.14 -0.04 1.49 1.40 3mr1C1 ILE 212 HG13 0.00 -0.15 -0.47 -0.04 1.21 0.55 3mr1C1 ILE 212 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 3mr1C1 ILE 212 HD13 0.01 0.01 -0.08 -0.04 0.88 0.79 3mr1C1 LEU 213 H 0.04 0.18 0.08 -0.55 8.37 8.13 3mr1C1 LEU 213 HA 0.03 0.20 0.67 -0.75 4.35 4.49 3mr1C1 LEU 213 HB2 0.14 -0.00 -0.07 -0.04 1.64 1.66 3mr1C1 LEU 213 HB3 0.04 -0.04 0.02 -0.04 1.64 1.62 3mr1C1 LEU 213 HG -0.01 0.02 -0.59 -0.04 1.64 1.02 3mr1C1 LEU 213 HD13 0.02 0.03 -0.45 -0.04 0.93 0.49 3mr1C1 LEU 213 HD23 -0.02 0.02 -0.13 -0.04 0.89 0.71 3mr1C1 SER 214 H 0.03 0.75 0.13 -0.55 8.46 8.83 3mr1C1 SER 214 HA 0.02 0.01 0.39 -0.75 4.49 4.16 3mr1C1 SER 214 HB2 0.04 0.14 0.15 -0.04 3.95 4.23 3mr1C1 SER 214 HB3 0.06 -0.12 0.20 -0.04 3.93 4.03 3mr1C1 LYS 215 H 0.01 0.19 0.26 -0.55 8.42 8.32 3mr1C1 LYS 215 HA -0.01 0.14 0.52 -0.75 4.32 4.22 3mr1C1 LYS 215 HB2 0.00 -0.08 0.11 -0.04 1.87 1.86 3mr1C1 LYS 215 HB3 -0.00 0.05 0.03 -0.04 1.79 1.83 3mr1C1 LYS 215 HG2 0.00 0.06 0.15 -0.04 1.46 1.63 3mr1C1 LYS 215 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.47 3mr1C1 LYS 215 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 3mr1C1 LYS 215 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 3mr1C1 LYS 215 HE2 -0.00 0.01 0.04 -0.04 2.99 2.99 3mr1C1 LYS 215 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 3mr1C1 LEU 216 H 0.01 0.00 -0.07 -0.55 8.37 7.78 3mr1C1 LEU 216 HA 0.01 0.12 0.36 -0.75 4.35 4.08 3mr1C1 LEU 216 HB2 0.02 -0.01 0.11 -0.04 1.64 1.72 3mr1C1 LEU 216 HB3 0.03 -0.10 0.10 -0.04 1.64 1.62 3mr1C1 LEU 216 HG 0.02 0.06 -0.16 -0.04 1.64 1.52 3mr1C1 LEU 216 HD13 0.01 0.01 0.02 -0.04 0.93 0.94 3mr1C1 LEU 216 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 3mr1C1 ASP 217 H 0.05 -0.06 -0.12 -0.55 8.40 7.72 3mr1C1 ASP 217 HA 0.07 0.31 0.85 -0.75 4.63 5.10 3mr1C1 ASP 217 HB2 0.12 0.10 0.14 -0.04 2.71 3.03 3mr1C1 ASP 217 HB3 0.07 -0.01 0.03 -0.04 2.70 2.74 3mr1C1 GLY 218 H 0.02 0.33 -0.22 -0.55 8.43 8.02 3mr1C1 GLY 218 HA2 -0.11 0.08 0.26 -0.51 4.01 3.73 3mr1C1 GLY 218 HA3 -0.15 0.12 0.32 -0.51 4.01 3.78 3mr1C1 TRP 219 H 0.21 -0.20 -0.34 -0.55 7.97 7.10 3mr1C1 TRP 219 HA 0.11 0.23 0.92 -0.75 4.62 5.13 3mr1C1 TRP 219 HB2 0.16 -0.08 -0.00 -0.04 3.23 3.26 3mr1C1 TRP 219 HB3 0.26 0.12 -0.04 -0.04 3.23 3.53 3mr1C1 TRP 219 HD1 0.09 0.15 -0.07 -0.04 7.22 7.34 3mr1C1 TRP 219 HE1 0.12 0.07 -0.19 -0.04 10.20 10.16 3mr1C1 TRP 219 HE3 -0.04 -0.07 0.02 -0.04 7.59 7.45 3mr1C1 TRP 219 HZ2 0.10 0.15 -0.01 -0.04 7.44 7.64 3mr1C1 TRP 219 HZ3 -0.29 -0.07 -0.04 -0.04 7.13 6.69 3mr1C1 TRP 219 HH2 0.08 -0.05 -0.06 -0.04 7.19 7.12 3mr1C1 THR 220 H 0.23 -0.10 0.09 -0.55 8.28 7.95 3mr1C1 THR 220 HA 0.15 0.24 0.21 -0.75 4.39 4.23 3mr1C1 THR 220 HB 0.07 -0.12 0.16 -0.04 4.32 4.39 3mr1C1 THR 220 HG23 0.00 0.00 -0.13 -0.04 1.22 1.05 3mr1C1 VAL 221 H -0.04 0.50 0.28 -0.55 8.24 8.43 3mr1C1 VAL 221 HA -0.05 0.31 1.00 -0.75 4.13 4.64 3mr1C1 VAL 221 HB -0.31 -0.17 0.13 -0.04 2.12 1.73 3mr1C1 VAL 221 HG13 -0.16 -0.02 -0.20 -0.04 0.97 0.55 3mr1C1 VAL 221 HG23 -0.48 0.08 -0.14 -0.04 0.95 0.36 3mr1C1 THR 222 H -0.02 0.62 0.36 -0.55 8.28 8.68 3mr1C1 THR 222 HA -0.09 0.19 1.11 -0.75 4.39 4.85 3mr1C1 THR 222 HB 0.03 0.11 0.03 -0.04 4.32 4.45 3mr1C1 THR 222 HG23 -0.16 -0.02 -0.20 -0.04 1.22 0.81 3mr1C1 THR 223 H 0.05 0.59 0.23 -0.55 8.28 8.60 3mr1C1 THR 223 HA 0.02 0.19 0.66 -0.75 4.39 4.50 3mr1C1 THR 223 HB 0.05 -0.13 0.01 -0.04 4.32 4.21 3mr1C1 THR 223 HG23 0.05 0.06 -0.13 -0.04 1.22 1.15 3mr1C1 ARG 224 H -0.00 0.63 0.20 -0.55 8.46 8.74 3mr1C1 ARG 224 HA 0.02 0.00 0.33 -0.75 4.34 3.94 3mr1C1 ARG 224 HB2 -0.02 0.00 -0.14 -0.04 1.90 1.69 3mr1C1 ARG 224 HB3 -0.02 -0.07 0.03 -0.04 1.80 1.70 3mr1C1 ARG 224 HG2 0.00 0.00 -0.13 -0.04 1.67 1.50 3mr1C1 ARG 224 HG3 -0.01 0.02 -0.05 -0.04 1.67 1.59 3mr1C1 ARG 224 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.11 3mr1C1 ARG 224 HD3 -0.03 -0.03 -0.06 -0.04 3.22 3.06 3mr1C1 ASP 225 H 0.02 0.12 -0.10 -0.55 8.40 7.89 3mr1C1 ASP 225 HA 0.01 0.22 0.54 -0.75 4.63 4.64 3mr1C1 ASP 225 HB2 0.02 0.09 0.14 -0.04 2.71 2.92 3mr1C1 ASP 225 HB3 0.02 -0.00 0.08 -0.04 2.70 2.75 3mr1C1 LYS 226 H 0.05 0.29 -0.74 -0.55 8.42 7.46 3mr1C1 LYS 226 HA 0.03 0.09 0.26 -0.75 4.32 3.94 3mr1C1 LYS 226 HB2 -0.09 0.09 0.10 -0.04 1.87 1.93 3mr1C1 LYS 226 HB3 -0.31 -0.06 0.13 -0.04 1.79 1.51 3mr1C1 LYS 226 HG2 -0.03 -0.04 -0.58 -0.04 1.46 0.77 3mr1C1 LYS 226 HG3 -0.07 -0.02 -0.13 -0.04 1.46 1.20 3mr1C1 LYS 226 HD2 -0.22 -0.06 -0.01 -0.04 1.69 1.36 3mr1C1 LYS 226 HD3 0.01 0.11 -0.03 -0.04 1.68 1.73 3mr1C1 LYS 226 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 3mr1C1 LYS 226 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3mr1C1 SER 227 H 0.04 -0.12 -0.44 -0.55 8.46 7.39 3mr1C1 SER 227 HA 0.03 0.16 0.67 -0.75 4.49 4.60 3mr1C1 SER 227 HB2 0.06 0.01 0.07 -0.04 3.95 4.05 3mr1C1 SER 227 HB3 0.05 0.04 0.00 -0.04 3.93 3.97 3mr1C1 LEU 228 H 0.05 0.07 0.11 -0.55 8.37 8.06 3mr1C1 LEU 228 HA 0.07 0.12 0.27 -0.75 4.35 4.06 3mr1C1 LEU 228 HB2 0.04 -0.07 0.06 -0.04 1.64 1.63 3mr1C1 LEU 228 HB3 0.03 0.11 -0.04 -0.04 1.64 1.69 3mr1C1 LEU 228 HG 0.04 -0.02 0.05 -0.04 1.64 1.67 3mr1C1 LEU 228 HD13 0.04 0.01 -0.00 -0.04 0.93 0.93 3mr1C1 LEU 228 HD23 0.05 0.02 -0.02 -0.04 0.89 0.90 3mr1C1 SER 229 H 0.03 0.62 0.23 -0.55 8.46 8.79 3mr1C1 SER 229 HA 0.00 0.21 0.92 -0.75 4.49 4.86 3mr1C1 SER 229 HB2 0.02 -0.08 -0.28 -0.04 3.95 3.57 3mr1C1 SER 229 HB3 -0.00 0.15 -0.24 -0.04 3.93 3.79 3mr1C1 ALA 230 H -0.02 0.64 0.31 -0.55 8.40 8.78 3mr1C1 ALA 230 HA -0.04 0.18 0.84 -0.75 4.34 4.56 3mr1C1 ALA 230 HB3 -0.01 -0.00 -0.10 -0.04 1.41 1.26 3mr1C1 GLN 231 H -0.12 0.23 0.15 -0.55 8.47 8.17 3mr1C1 GLN 231 HA 0.04 0.37 0.90 -0.75 4.36 4.92 3mr1C1 GLN 231 HB2 -0.02 0.04 -0.18 -0.04 2.15 1.94 3mr1C1 GLN 231 HB3 -0.06 -0.11 -0.08 -0.04 2.02 1.72 3mr1C1 GLN 231 HG2 0.01 -0.08 -0.39 -0.04 2.40 1.90 3mr1C1 GLN 231 HG3 0.03 0.28 -0.31 -0.04 2.39 2.35 3mr1C1 GLN 231 HE21 0.02 -0.12 -0.16 -0.04 6.97 6.66 3mr1C1 GLN 231 HE22 0.05 0.39 -0.19 -0.04 7.69 7.89 3mr1C1 PHE 232 H 0.16 0.46 0.17 -0.55 8.34 8.58 3mr1C1 PHE 232 HA -0.03 0.14 0.41 -0.75 4.62 4.38 3mr1C1 PHE 232 HB2 -0.06 0.00 -0.00 -0.04 3.15 3.05 3mr1C1 PHE 232 HB3 -0.11 0.04 0.06 -0.04 3.06 3.02 3mr1C1 PHE 232 HD2 0.01 0.05 -0.09 -0.04 7.28 7.20 3mr1C1 PHE 232 HE2 -0.05 0.09 0.08 -0.04 7.38 7.46 3mr1C1 PHE 232 HZ -0.12 0.02 0.04 -0.04 7.32 7.22 3mr1C1 GLU 233 H 0.03 0.55 0.32 -0.55 8.60 8.95 3mr1C1 GLU 233 HA 0.03 0.41 1.00 -0.75 4.29 4.98 3mr1C1 GLU 233 HB2 0.06 0.06 -0.23 -0.04 2.09 1.94 3mr1C1 GLU 233 HB3 0.05 -0.20 -0.01 -0.04 1.99 1.79 3mr1C1 GLU 233 HG2 0.08 0.10 -0.40 -0.04 2.34 2.08 3mr1C1 GLU 233 HG3 0.07 0.03 -0.14 -0.04 2.34 2.26 3mr1C1 HIS 234 H 0.07 0.45 0.36 -0.55 8.41 8.75 3mr1C1 HIS 234 HA 0.04 0.16 0.84 -0.75 4.63 4.92 3mr1C1 HIS 234 HB2 -0.05 0.01 0.09 -0.04 3.26 3.27 3mr1C1 HIS 234 HB3 -0.03 -0.02 -0.05 -0.04 3.20 3.05 3mr1C1 HIS 234 HD2 -0.11 -0.01 -0.08 -0.04 6.97 6.72 3mr1C1 HIS 234 HE1 0.07 0.19 -0.02 -0.04 7.75 7.94 3mr1C1 THR 235 H 0.16 0.09 0.24 -0.55 8.28 8.23 3mr1C1 THR 235 HA 0.05 0.22 1.00 -0.75 4.39 4.91 3mr1C1 THR 235 HB 0.12 -0.13 0.20 -0.04 4.32 4.47 3mr1C1 THR 235 HG23 0.11 0.04 -0.07 -0.04 1.22 1.25 3mr1C1 ILE 236 H -0.10 0.80 0.41 -0.55 8.25 8.81 3mr1C1 ILE 236 HA -0.37 0.09 1.24 -0.75 4.18 4.39 3mr1C1 ILE 236 HB -0.22 0.05 0.07 -0.04 1.89 1.75 3mr1C1 ILE 236 HG12 -0.48 0.10 -0.06 -0.04 1.49 1.01 3mr1C1 ILE 236 HG13 -0.65 -0.02 -0.36 -0.04 1.21 0.14 3mr1C1 ILE 236 HG23 -0.14 -0.02 -0.27 -0.04 0.93 0.46 3mr1C1 ILE 236 HD13 -0.17 -0.01 -0.12 -0.04 0.88 0.53 3mr1C1 GLY 237 H -0.48 0.58 0.43 -0.55 8.43 8.42 3mr1C1 GLY 237 HA2 0.15 0.33 1.00 -0.51 4.01 4.98 3mr1C1 GLY 237 HA3 -0.03 -0.03 0.34 -0.51 4.01 3.77 3mr1C1 VAL 238 H 0.17 0.67 0.29 -0.55 8.24 8.81 3mr1C1 VAL 238 HA 0.13 0.22 0.91 -0.75 4.13 4.64 3mr1C1 VAL 238 HB 0.19 -0.12 0.28 -0.04 2.12 2.43 3mr1C1 VAL 238 HG13 0.14 0.04 -0.35 -0.04 0.97 0.77 3mr1C1 VAL 238 HG23 0.20 0.04 -0.03 -0.04 0.95 1.13 3mr1C1 THR 239 H 0.10 0.46 0.03 -0.55 8.28 8.31 3mr1C1 THR 239 HA 0.06 0.16 0.70 -0.75 4.39 4.55 3mr1C1 THR 239 HB -0.07 -0.08 0.12 -0.04 4.32 4.25 3mr1C1 THR 239 HG23 0.00 0.04 -0.26 -0.04 1.22 0.97 3mr1C1 LYS 240 H -0.05 0.15 0.14 -0.55 8.42 8.10 3mr1C1 LYS 240 HA 0.01 0.09 0.48 -0.75 4.32 4.14 3mr1C1 ASP 241 H -0.02 -0.16 -0.30 -0.55 8.40 7.37 3mr1C1 ASP 241 HA -0.01 0.19 0.42 -0.75 4.63 4.48 3mr1C1 ASP 241 HB2 -0.06 -0.12 0.03 -0.04 2.71 2.52 3mr1C1 ASP 241 HB3 -0.06 0.07 -0.17 -0.04 2.70 2.51 3mr1C1 GLY 242 H -0.01 -0.13 -0.15 -0.55 8.43 7.59 3mr1C1 GLY 242 HA2 0.07 0.30 0.73 -0.51 4.01 4.60 3mr1C1 GLY 242 HA3 -0.08 -0.01 0.32 -0.51 4.01 3.73 3mr1C1 PHE 243 H -0.48 0.24 0.21 -0.55 8.34 7.76 3mr1C1 PHE 243 HA -0.04 0.18 1.04 -0.75 4.62 5.05 3mr1C1 PHE 243 HB2 -0.13 -0.03 0.02 -0.04 3.15 2.97 3mr1C1 PHE 243 HB3 -0.04 0.12 -0.12 -0.04 3.06 2.98 3mr1C1 PHE 243 HD2 -0.09 0.06 -0.24 -0.04 7.28 6.96 3mr1C1 PHE 243 HE2 -0.07 0.01 -0.06 -0.04 7.38 7.22 3mr1C1 PHE 243 HZ -0.06 -0.00 -0.06 -0.04 7.32 7.16 3mr1C1 GLU 244 H -0.04 0.66 0.35 -0.55 8.60 9.02 3mr1C1 GLU 244 HA -0.18 0.15 0.74 -0.75 4.29 4.25 3mr1C1 GLU 244 HB2 -0.11 -0.01 -0.06 -0.04 2.09 1.88 3mr1C1 GLU 244 HB3 -0.32 -0.05 0.08 -0.04 1.99 1.66 3mr1C1 GLU 244 HG2 -0.41 0.01 -0.36 -0.04 2.34 1.54 3mr1C1 GLU 244 HG3 -0.15 0.04 0.00 -0.04 2.34 2.19 3mr1C1 ILE 245 H -0.08 0.20 0.08 -0.55 8.25 7.90 3mr1C1 ILE 245 HA -0.24 0.16 0.85 -0.75 4.18 4.19 3mr1C1 ILE 245 HB -0.16 -0.00 0.16 -0.04 1.89 1.84 3mr1C1 ILE 245 HG12 -0.20 0.03 -0.08 -0.04 1.49 1.21 3mr1C1 ILE 245 HG13 0.19 -0.04 -0.08 -0.04 1.21 1.24 3mr1C1 ILE 245 HG23 -0.65 -0.02 -0.16 -0.04 0.93 0.07 3mr1C1 ILE 245 HD13 -0.21 0.02 -0.04 -0.04 0.88 0.61 3mr1C1 PHE 246 H -0.24 0.63 0.35 -0.55 8.34 8.53 3mr1C1 PHE 246 HA -0.09 0.07 0.42 -0.75 4.62 4.27 3mr1C1 PHE 246 HB2 -0.15 0.03 0.04 -0.04 3.15 3.04 3mr1C1 PHE 246 HB3 -0.15 0.10 -0.02 -0.04 3.06 2.95 3mr1C1 PHE 246 HD2 -0.25 0.01 -0.23 -0.04 7.28 6.77 3mr1C1 PHE 246 HE2 -0.56 0.04 -0.17 -0.04 7.38 6.65 3mr1C1 PHE 246 HZ -1.05 -0.04 -0.07 -0.04 7.32 6.11 3mr1C1 THR 247 H 0.05 0.17 -0.03 -0.55 8.28 7.92 3mr1C1 THR 247 HA 0.09 0.31 0.51 -0.75 4.39 4.54 3mr1C1 THR 247 HB 0.21 0.08 0.20 -0.04 4.32 4.77 3mr1C1 THR 247 HG23 0.11 0.06 -0.07 -0.04 1.22 1.28 3mr1C1 LEU 248 H -0.02 0.28 -0.68 -0.55 8.37 7.40 3mr1C1 LEU 248 HA -0.01 0.09 0.20 -0.75 4.35 3.87 3mr1C1 LEU 248 HB2 -0.11 0.05 0.02 -0.04 1.64 1.56 3mr1C1 LEU 248 HB3 -0.02 0.04 0.03 -0.04 1.64 1.65 3mr1C1 LEU 248 HG -0.00 0.01 0.03 -0.04 1.64 1.63 3mr1C1 LEU 248 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.86 3mr1C1 LEU 248 HD23 -0.04 -0.01 0.04 -0.04 0.89 0.83