============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 9 0.840 12.361 -3.794 82.684 -99.200 -91.000 HIS 28 0.900 37.038 1.103 82.980 -99.200 -91.000 TYR 32 0.840 34.559 -4.482 75.674 -99.200 -91.000 TRP 33 1.040 26.356 -0.639 73.061 -99.200 -91.000 TRP6 33 1.020 24.643 -0.870 74.664 -99.200 -91.000 TYR 34 0.840 30.248 -8.357 75.142 -99.200 -91.000 TYR 46 0.840 29.455 -2.059 65.161 -99.200 -91.000 TYR 49 0.840 39.441 -1.987 70.178 -99.200 -91.000 TYR 63 0.840 22.336 -5.213 66.532 -99.200 -91.000 HIS 72 0.900 27.322 9.431 78.308 -99.200 -91.000 PHE 73 1.000 30.336 1.513 72.037 -99.200 -91.000 TYR 88 0.840 20.142 -5.690 72.048 -99.200 -91.000 PHE 89 1.000 23.293 -8.149 80.011 -99.200 -91.000 TYR 100 0.840 44.068 -4.015 80.472 -99.200 -91.000 TYR 103 0.840 35.434 -2.991 85.913 -99.200 -91.000 PHE 104 1.000 29.990 -7.871 80.417 -99.200 -91.000 PHE 120 1.000 -3.131 -8.727 74.677 -99.200 -91.000 PHE 127 1.000 -4.937 -17.863 92.927 -99.200 -91.000 HIS 136 0.900 1.834 -30.914 107.972 -99.200 -91.000 PHE 149 1.000 3.815 -11.140 82.583 -99.200 -91.000 TYR 150 0.840 4.815 -9.835 73.374 -99.200 -91.000 HIS 153 0.900 10.425 -6.077 78.178 -99.200 -91.000 TRP 158 1.040 4.677 -11.147 97.432 -99.200 -91.000 TRP6 158 1.020 2.441 -11.953 97.691 -99.200 -91.000 TRP 159 1.040 4.411 -3.101 97.591 -99.200 -91.000 TRP6 159 1.020 5.443 -1.042 98.144 -99.200 -91.000 HIS 166 0.900 12.635 -6.558 99.449 -99.200 -91.000 TYR 187 0.840 6.813 -14.062 77.922 -99.200 -91.000 PHE 199 1.000 1.932 -10.051 109.625 -99.200 -91.000 TRP 200 1.040 -4.428 -16.036 106.549 -99.200 -91.000 TRP6 200 1.020 -4.814 -14.542 104.740 -99.200 -91.000 HIS 206 0.900 -3.179 -3.217 104.013 -99.200 -91.000 PHE 207 1.000 -1.077 -10.634 104.695 -99.200 -91.000 PHE 213 1.000 2.986 -4.470 80.494 -99.200 -91.000 TYR 214 0.840 9.245 -1.460 84.079 -99.200 -91.000 TRP 222 1.040 -4.284 1.128 72.236 -99.200 -91.000 TRP6 222 1.020 -2.966 -0.813 71.924 -99.200 -91.000 TRP 239 1.040 -7.916 -6.117 103.270 -99.200 -91.000 TRP6 239 1.020 -7.260 -4.439 104.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mffB1 MET 2 HA -0.11 -0.12 0.19 -0.75 4.52 3.73 3mffB1 MET 2 HB2 -0.25 -0.05 -0.10 -0.04 2.15 1.71 3mffB1 MET 2 HB3 -0.13 0.00 0.01 -0.04 2.03 1.88 3mffB1 MET 2 HG2 -0.06 -0.00 0.03 -0.04 2.63 2.55 3mffB1 MET 2 HG3 -0.09 0.01 0.09 -0.04 2.56 2.54 3mffB1 MET 2 HE3 -0.11 -0.00 -0.01 -0.04 2.10 1.94 3mffB1 LYS 3 H -0.12 0.08 0.10 -0.55 8.42 7.94 3mffB1 LYS 3 HA -0.02 0.20 0.67 -0.75 4.32 4.41 3mffB1 LYS 3 HB2 -0.03 0.05 -0.23 -0.04 1.87 1.62 3mffB1 LYS 3 HB3 -0.03 -0.08 -0.07 -0.04 1.79 1.56 3mffB1 LYS 3 HG2 0.01 0.07 -0.22 -0.04 1.46 1.28 3mffB1 LYS 3 HG3 0.01 0.06 -0.02 -0.04 1.46 1.47 3mffB1 LYS 3 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 3mffB1 LYS 3 HD3 -0.01 -0.05 -0.09 -0.04 1.68 1.49 3mffB1 LYS 3 HE2 0.01 -0.02 -0.11 -0.04 2.99 2.82 3mffB1 LYS 3 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 3mffB1 VAL 4 H 0.03 0.28 0.11 -0.55 8.24 8.10 3mffB1 VAL 4 HA -0.03 0.18 1.01 -0.75 4.13 4.55 3mffB1 VAL 4 HB 0.06 0.08 -0.33 -0.04 2.12 1.89 3mffB1 VAL 4 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.77 3mffB1 VAL 4 HG23 0.04 0.04 -0.15 -0.04 0.95 0.84 3mffB1 THR 5 H 0.00 0.48 0.20 -0.55 8.28 8.41 3mffB1 THR 5 HA 0.03 0.23 1.01 -0.75 4.39 4.90 3mffB1 THR 5 HB 0.03 0.05 0.01 -0.04 4.32 4.37 3mffB1 THR 5 HG23 0.01 0.01 -0.20 -0.04 1.22 1.00 3mffB1 GLN 6 H 0.03 0.28 0.24 -0.55 8.47 8.48 3mffB1 GLN 6 HA 0.09 0.30 1.04 -0.75 4.36 5.03 3mffB1 GLN 6 HB2 0.04 -0.02 0.02 -0.04 2.15 2.15 3mffB1 GLN 6 HB3 0.10 0.13 -0.12 -0.04 2.02 2.09 3mffB1 GLN 6 HG2 0.05 0.11 0.09 -0.04 2.40 2.61 3mffB1 GLN 6 HG3 0.03 -0.07 -0.25 -0.04 2.39 2.06 3mffB1 GLN 6 HE21 0.20 0.39 0.03 -0.04 6.97 7.56 3mffB1 GLN 6 HE22 0.32 0.11 -0.14 -0.04 7.69 7.93 3mffB1 MET 7 H 0.10 0.66 0.31 -0.55 8.47 8.99 3mffB1 MET 7 HA -0.01 0.06 0.74 -0.75 4.52 4.56 3mffB1 MET 7 HB2 0.03 -0.05 -0.23 -0.04 2.15 1.86 3mffB1 MET 7 HB3 0.02 -0.02 -0.01 -0.04 2.03 1.97 3mffB1 MET 7 HG2 0.01 -0.03 -0.03 -0.04 2.63 2.54 3mffB1 MET 7 HG3 -0.00 0.01 0.03 -0.04 2.56 2.56 3mffB1 MET 7 HE3 0.01 -0.01 0.06 -0.04 2.10 2.12 3mffB1 PRO 8 HA -0.03 0.05 0.41 -0.51 4.44 4.36 3mffB1 PRO 8 HB2 -0.05 0.04 0.13 -0.04 2.28 2.37 3mffB1 PRO 8 HB3 -0.02 -0.00 0.15 -0.04 2.02 2.11 3mffB1 PRO 8 HG2 -0.06 0.03 -0.16 -0.04 2.03 1.79 3mffB1 PRO 8 HG3 -0.04 0.03 0.06 -0.04 2.03 2.04 3mffB1 PRO 8 HD2 -0.05 0.13 0.56 -0.04 3.68 4.28 3mffB1 PRO 8 HD3 -0.03 0.08 0.12 -0.04 3.65 3.78 3mffB1 ARG 9 H -0.13 0.07 0.20 -0.55 8.46 8.05 3mffB1 ARG 9 HA -0.29 0.32 0.70 -0.75 4.34 4.32 3mffB1 ARG 9 HB2 -0.44 -0.04 0.10 -0.04 1.90 1.48 3mffB1 ARG 9 HB3 -0.56 0.08 0.11 -0.04 1.80 1.38 3mffB1 ARG 9 HG2 -0.13 0.13 0.02 -0.04 1.67 1.65 3mffB1 ARG 9 HG3 -0.10 -0.11 0.11 -0.04 1.67 1.54 3mffB1 ARG 9 HD2 -0.12 0.05 0.04 -0.04 3.22 3.14 3mffB1 ARG 9 HD3 -0.04 -0.01 0.04 -0.04 3.22 3.17 3mffB1 TYR 10 H -0.15 0.06 0.12 -0.55 8.29 7.78 3mffB1 TYR 10 HA -0.40 0.31 0.95 -0.75 4.56 4.67 3mffB1 TYR 10 HB2 -0.37 -0.07 0.01 -0.04 3.06 2.58 3mffB1 TYR 10 HB3 -0.37 0.07 -0.01 -0.04 2.98 2.63 3mffB1 TYR 10 HD2 -0.93 -0.03 -0.02 -0.04 7.15 6.13 3mffB1 TYR 10 HE2 -0.38 0.02 -0.05 -0.04 6.85 6.40 3mffB1 LEU 11 H -0.03 0.59 0.28 -0.55 8.37 8.66 3mffB1 LEU 11 HA 0.04 0.10 0.81 -0.75 4.35 4.54 3mffB1 LEU 11 HB2 -0.03 0.02 -0.23 -0.04 1.64 1.36 3mffB1 LEU 11 HB3 0.02 -0.05 -0.16 -0.04 1.64 1.40 3mffB1 LEU 11 HG -0.04 0.03 -0.15 -0.04 1.64 1.44 3mffB1 LEU 11 HD13 -0.07 -0.00 -0.13 -0.04 0.93 0.69 3mffB1 LEU 11 HD23 -0.01 0.00 0.02 -0.04 0.89 0.87 3mffB1 ILE 12 H 0.06 0.25 0.11 -0.55 8.25 8.12 3mffB1 ILE 12 HA 0.09 0.25 0.96 -0.75 4.18 4.72 3mffB1 ILE 12 HB 0.02 0.05 0.02 -0.04 1.89 1.94 3mffB1 ILE 12 HG12 0.09 0.01 -0.07 -0.04 1.49 1.48 3mffB1 ILE 12 HG13 0.09 -0.05 -0.30 -0.04 1.21 0.91 3mffB1 ILE 12 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.79 3mffB1 ILE 12 HD13 0.06 0.03 -0.03 -0.04 0.88 0.90 3mffB1 LYS 13 H 0.07 0.74 0.29 -0.55 8.42 8.96 3mffB1 LYS 13 HA 0.05 0.12 0.87 -0.75 4.32 4.61 3mffB1 LYS 13 HB2 0.03 -0.02 -0.12 -0.04 1.87 1.72 3mffB1 LYS 13 HB3 0.02 0.08 -0.04 -0.04 1.79 1.80 3mffB1 LYS 13 HG2 0.02 -0.04 -0.53 -0.04 1.46 0.86 3mffB1 LYS 13 HG3 -0.01 -0.01 -0.20 -0.04 1.46 1.19 3mffB1 LYS 13 HD2 -0.01 0.14 -0.07 -0.04 1.69 1.70 3mffB1 LYS 13 HD3 0.01 -0.05 0.05 -0.04 1.68 1.66 3mffB1 LYS 13 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 3mffB1 LYS 13 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3mffB1 ARG 14 H 0.05 0.13 0.12 -0.55 8.46 8.21 3mffB1 ARG 14 HA 0.07 0.20 0.84 -0.75 4.34 4.70 3mffB1 ARG 14 HB2 0.07 -0.08 0.05 -0.04 1.90 1.89 3mffB1 ARG 14 HB3 0.04 -0.02 0.08 -0.04 1.80 1.87 3mffB1 ARG 14 HG2 0.03 0.23 -0.06 -0.04 1.67 1.83 3mffB1 ARG 14 HG3 0.05 -0.04 -0.08 -0.04 1.67 1.56 3mffB1 ARG 14 HD2 0.03 -0.14 0.05 -0.04 3.22 3.12 3mffB1 ARG 14 HD3 0.03 -0.04 0.00 -0.04 3.22 3.17 3mffB1 MET 15 H 0.05 0.55 0.12 -0.55 8.47 8.64 3mffB1 MET 15 HA 0.02 0.06 0.29 -0.75 4.52 4.14 3mffB1 MET 15 HB2 0.02 0.03 0.02 -0.04 2.15 2.17 3mffB1 MET 15 HB3 0.03 -0.10 -0.09 -0.04 2.03 1.84 3mffB1 MET 15 HG2 0.03 0.13 0.19 -0.04 2.63 2.94 3mffB1 MET 15 HG3 0.02 0.00 0.04 -0.04 2.56 2.59 3mffB1 MET 15 HE3 0.03 -0.03 -0.01 -0.04 2.10 2.05 3mffB1 GLY 16 H -0.01 0.67 0.18 -0.55 8.43 8.72 3mffB1 GLY 16 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.75 3mffB1 GLY 16 HA3 -0.00 0.13 0.70 -0.51 4.01 4.32 3mffB1 GLU 17 H -0.00 0.30 -0.16 -0.55 8.60 8.20 3mffB1 GLU 17 HA -0.01 0.12 0.64 -0.75 4.29 4.28 3mffB1 GLU 17 HB2 0.00 0.09 0.06 -0.04 2.09 2.20 3mffB1 GLU 17 HB3 -0.01 0.08 0.05 -0.04 1.99 2.07 3mffB1 GLU 17 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 3mffB1 GLU 17 HG3 0.01 0.07 -0.16 -0.04 2.34 2.22 3mffB1 ASN 18 H -0.02 0.08 0.18 -0.55 8.53 8.22 3mffB1 ASN 18 HA -0.05 0.28 0.64 -0.75 4.76 4.87 3mffB1 ASN 18 HB2 -0.03 0.08 0.15 -0.04 2.88 3.03 3mffB1 ASN 18 HB3 -0.03 -0.08 0.16 -0.04 2.79 2.81 3mffB1 ASN 18 HD21 -0.05 -0.03 -0.16 -0.04 7.03 6.75 3mffB1 ASN 18 HD22 -0.03 -0.03 -0.08 -0.04 7.74 7.56 3mffB1 VAL 19 H -0.08 0.65 0.29 -0.55 8.24 8.55 3mffB1 VAL 19 HA -0.07 0.11 0.65 -0.75 4.13 4.07 3mffB1 VAL 19 HB -0.07 0.05 -0.01 -0.04 2.12 2.05 3mffB1 VAL 19 HG13 -0.07 0.01 -0.27 -0.04 0.97 0.59 3mffB1 VAL 19 HG23 -0.16 -0.00 -0.23 -0.04 0.95 0.51 3mffB1 LEU 20 H -0.10 0.22 0.10 -0.55 8.37 8.05 3mffB1 LEU 20 HA -0.17 0.31 1.02 -0.75 4.35 4.76 3mffB1 LEU 20 HB2 -0.09 -0.02 -0.10 -0.04 1.64 1.39 3mffB1 LEU 20 HB3 -0.07 -0.03 0.09 -0.04 1.64 1.58 3mffB1 LEU 20 HG -0.08 0.05 -0.28 -0.04 1.64 1.29 3mffB1 LEU 20 HD13 -0.09 0.01 -0.08 -0.04 0.93 0.73 3mffB1 LEU 20 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.70 3mffB1 LEU 21 H -0.33 0.68 0.33 -0.55 8.37 8.51 3mffB1 LEU 21 HA -0.12 0.27 1.04 -0.75 4.35 4.79 3mffB1 LEU 21 HB2 -0.83 -0.07 0.12 -0.04 1.64 0.82 3mffB1 LEU 21 HB3 -0.35 0.04 -0.02 -0.04 1.64 1.26 3mffB1 LEU 21 HG -0.21 0.09 -0.06 -0.04 1.64 1.43 3mffB1 LEU 21 HD13 -0.37 -0.02 -0.39 -0.04 0.93 0.10 3mffB1 LEU 21 HD23 -0.53 -0.00 -0.10 -0.04 0.89 0.21 3mffB1 GLU 22 H 0.10 0.69 0.38 -0.55 8.60 9.22 3mffB1 GLU 22 HA 0.22 0.16 1.04 -0.75 4.29 4.96 3mffB1 GLU 22 HB2 0.05 0.08 0.09 -0.04 2.09 2.27 3mffB1 GLU 22 HB3 0.06 -0.04 -0.03 -0.04 1.99 1.93 3mffB1 GLU 22 HG2 0.01 0.00 -0.17 -0.04 2.34 2.14 3mffB1 GLU 22 HG3 -0.02 -0.00 -0.41 -0.04 2.34 1.87 3mffB1 CYS 23 H 0.27 0.26 0.30 -0.55 8.50 8.78 3mffB1 CYS 23 HA 0.10 0.32 1.13 -0.75 4.58 5.37 3mffB1 CYS 23 HB2 -0.21 -0.04 -0.05 -0.04 2.97 2.64 3mffB1 CYS 23 HB3 0.08 0.01 0.23 -0.04 2.97 3.25 3mffB1 GLY 24 H 0.06 0.62 0.38 -0.55 8.43 8.95 3mffB1 GLY 24 HA2 -0.02 0.37 1.05 -0.51 4.01 4.90 3mffB1 GLY 24 HA3 0.06 -0.07 0.33 -0.51 4.01 3.81 3mffB1 GLN 25 H -0.17 0.28 0.21 -0.55 8.47 8.24 3mffB1 GLN 25 HA -0.10 0.18 0.87 -0.75 4.36 4.55 3mffB1 GLN 25 HB2 -0.06 0.14 -0.38 -0.04 2.15 1.82 3mffB1 GLN 25 HB3 -0.10 0.14 -0.05 -0.04 2.02 1.97 3mffB1 GLN 25 HG2 -0.15 -0.04 -0.01 -0.04 2.40 2.16 3mffB1 GLN 25 HG3 -0.01 0.08 -0.09 -0.04 2.39 2.32 3mffB1 GLN 25 HE21 -0.07 0.05 -0.10 -0.04 6.97 6.81 3mffB1 GLN 25 HE22 -0.07 0.17 -0.07 -0.04 7.69 7.68 3mffB1 ASP 26 H -0.15 0.34 0.21 -0.55 8.40 8.25 3mffB1 ASP 26 HA -0.13 0.21 1.02 -0.75 4.63 4.98 3mffB1 ASP 26 HB2 -0.10 0.04 0.12 -0.04 2.71 2.73 3mffB1 ASP 26 HB3 -0.10 0.03 0.22 -0.04 2.70 2.81 3mffB1 MET 27 H -0.30 0.12 -0.14 -0.55 8.47 7.60 3mffB1 MET 27 HA -0.24 0.25 0.67 -0.75 4.52 4.44 3mffB1 MET 27 HB2 -1.24 -0.02 -0.05 -0.04 2.15 0.79 3mffB1 MET 27 HB3 -0.68 0.05 0.05 -0.04 2.03 1.42 3mffB1 MET 27 HG2 -0.34 0.09 -0.10 -0.04 2.63 2.24 3mffB1 MET 27 HG3 -0.33 -0.17 -0.20 -0.04 2.56 1.82 3mffB1 MET 27 HE3 -0.23 -0.05 -0.26 -0.04 2.10 1.52 3mffB1 SER 28 H -0.16 0.09 -0.35 -0.55 8.46 7.49 3mffB1 SER 28 HA -0.07 0.02 0.17 -0.75 4.49 3.85 3mffB1 SER 28 HB2 -0.06 0.18 -0.15 -0.04 3.95 3.89 3mffB1 SER 28 HB3 -0.03 -0.03 0.23 -0.04 3.93 4.06 3mffB1 HIS 29 H -0.09 -0.03 -0.28 -0.55 8.41 7.47 3mffB1 HIS 29 HA -0.07 0.03 0.50 -0.75 4.63 4.33 3mffB1 HIS 29 HB2 -0.07 -0.05 -0.07 -0.04 3.26 3.04 3mffB1 HIS 29 HB3 -0.05 0.26 -0.13 -0.04 3.20 3.24 3mffB1 HIS 29 HD2 -0.06 0.10 -0.30 -0.04 6.97 6.67 3mffB1 HIS 29 HE1 -0.50 0.07 -0.14 -0.04 7.75 7.13 3mffB1 GLU 30 H -0.03 -0.04 0.29 -0.55 8.60 8.28 3mffB1 GLU 30 HA -0.05 0.10 0.58 -0.75 4.29 4.17 3mffB1 THR 31 H -0.11 0.21 0.09 -0.55 8.28 7.93 3mffB1 THR 31 HA -0.29 0.36 0.78 -0.75 4.39 4.49 3mffB1 THR 31 HB -0.13 -0.03 -0.12 -0.04 4.32 3.99 3mffB1 THR 31 HG23 -0.68 0.01 -0.21 -0.04 1.22 0.29 3mffB1 MET 32 H -0.61 0.61 0.36 -0.55 8.47 8.28 3mffB1 MET 32 HA -0.15 0.25 0.83 -0.75 4.52 4.70 3mffB1 MET 32 HB2 -0.82 -0.08 -0.01 -0.04 2.15 1.20 3mffB1 MET 32 HB3 -0.11 0.00 0.08 -0.04 2.03 1.96 3mffB1 MET 32 HG2 -0.09 0.06 -0.09 -0.04 2.63 2.46 3mffB1 MET 32 HG3 -0.22 0.05 -0.51 -0.04 2.56 1.84 3mffB1 MET 32 HE3 0.00 -0.01 -0.24 -0.04 2.10 1.80 3mffB1 TYR 33 H 0.11 0.59 0.31 -0.55 8.29 8.74 3mffB1 TYR 33 HA 0.08 0.24 1.09 -0.75 4.56 5.22 3mffB1 TYR 33 HB2 -0.07 -0.08 -0.12 -0.04 3.06 2.75 3mffB1 TYR 33 HB3 -0.39 0.04 -0.10 -0.04 2.98 2.50 3mffB1 TYR 33 HD2 -0.16 0.03 -0.40 -0.04 7.15 6.58 3mffB1 TYR 33 HE2 -0.05 -0.01 -0.35 -0.04 6.85 6.40 3mffB1 TRP 34 H 0.28 0.57 0.30 -0.55 7.97 8.58 3mffB1 TRP 34 HA 0.13 0.26 0.94 -0.75 4.62 5.20 3mffB1 TRP 34 HB2 -0.09 -0.08 0.11 -0.04 3.23 3.13 3mffB1 TRP 34 HB3 -0.04 0.05 -0.04 -0.04 3.23 3.16 3mffB1 TRP 34 HD1 -1.34 -0.04 -0.32 -0.04 7.22 5.48 3mffB1 TRP 34 HE1 -0.52 0.02 -0.75 -0.04 10.20 8.92 3mffB1 TRP 34 HE3 0.13 0.12 -0.21 -0.04 7.59 7.59 3mffB1 TRP 34 HZ2 -0.06 0.06 -0.28 -0.04 7.44 7.12 3mffB1 TRP 34 HZ3 0.06 0.02 -0.37 -0.04 7.13 6.80 3mffB1 TRP 34 HH2 -0.02 0.06 -0.22 -0.04 7.19 6.97 3mffB1 TYR 35 H 0.57 0.91 0.32 -0.55 8.29 9.54 3mffB1 TYR 35 HA 0.20 0.17 0.93 -0.75 4.56 5.11 3mffB1 TYR 35 HB2 0.38 0.05 0.02 -0.04 3.06 3.48 3mffB1 TYR 35 HB3 0.22 0.03 -0.07 -0.04 2.98 3.12 3mffB1 TYR 35 HD2 0.16 0.03 -0.48 -0.04 7.15 6.81 3mffB1 TYR 35 HE2 -0.21 -0.01 -0.21 -0.04 6.85 6.39 3mffB1 ARG 36 H 0.18 0.53 0.33 -0.55 8.46 8.95 3mffB1 ARG 36 HA -0.07 0.25 0.75 -0.75 4.34 4.53 3mffB1 ARG 36 HB2 -0.46 0.05 0.02 -0.04 1.90 1.46 3mffB1 ARG 36 HB3 -0.43 -0.01 0.01 -0.04 1.80 1.33 3mffB1 ARG 36 HG2 0.01 -0.01 0.04 -0.04 1.67 1.66 3mffB1 ARG 36 HG3 -0.01 -0.04 -0.18 -0.04 1.67 1.40 3mffB1 ARG 36 HD2 0.03 0.01 -0.09 -0.04 3.22 3.13 3mffB1 ARG 36 HD3 0.10 -0.02 -0.08 -0.04 3.22 3.18 3mffB1 GLN 37 H -0.04 0.69 0.31 -0.55 8.47 8.88 3mffB1 GLN 37 HA 0.06 0.37 1.04 -0.75 4.36 5.07 3mffB1 GLN 37 HB2 0.19 -0.08 -0.11 -0.04 2.15 2.10 3mffB1 GLN 37 HB3 0.27 -0.01 0.12 -0.04 2.02 2.36 3mffB1 GLN 37 HG2 0.07 -0.02 -0.33 -0.04 2.40 2.08 3mffB1 GLN 37 HG3 0.02 0.14 -0.12 -0.04 2.39 2.38 3mffB1 GLN 37 HE21 -0.15 -0.03 -0.09 -0.04 6.97 6.67 3mffB1 GLN 37 HE22 -0.08 0.02 -0.13 -0.04 7.69 7.45 3mffB1 ASP 38 H 0.03 0.33 0.07 -0.55 8.40 8.28 3mffB1 ASP 38 HA 0.03 0.18 0.91 -0.75 4.63 5.00 3mffB1 ASP 38 HB2 0.03 -0.08 0.01 -0.04 2.71 2.63 3mffB1 ASP 38 HB3 0.03 0.06 0.08 -0.04 2.70 2.83 3mffB1 PRO 39 HA 0.03 -0.01 0.51 -0.51 4.44 4.46 3mffB1 PRO 39 HB2 0.04 -0.01 0.13 -0.04 2.28 2.40 3mffB1 PRO 39 HB3 0.04 0.02 0.09 -0.04 2.02 2.12 3mffB1 PRO 39 HG2 0.06 0.04 0.10 -0.04 2.03 2.19 3mffB1 PRO 39 HG3 0.05 0.05 0.10 -0.04 2.03 2.19 3mffB1 PRO 39 HD2 0.05 0.10 0.24 -0.04 3.68 4.02 3mffB1 PRO 39 HD3 0.05 0.17 0.19 -0.04 3.65 4.01 3mffB1 GLY 40 H 0.01 0.13 0.20 -0.55 8.43 8.23 3mffB1 GLY 40 HA2 0.01 -0.05 0.41 -0.51 4.01 3.87 3mffB1 GLY 40 HA3 0.02 0.04 0.38 -0.51 4.01 3.95 3mffB1 LEU 41 H 0.02 0.37 -0.26 -0.55 8.37 7.95 3mffB1 LEU 41 HA 0.02 -0.01 0.59 -0.75 4.35 4.19 3mffB1 LEU 41 HB2 0.03 0.05 -0.03 -0.04 1.64 1.65 3mffB1 LEU 41 HB3 0.03 -0.10 0.06 -0.04 1.64 1.59 3mffB1 LEU 41 HG 0.02 0.01 0.04 -0.04 1.64 1.67 3mffB1 LEU 41 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 3mffB1 LEU 41 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 3mffB1 GLY 42 H 0.02 0.03 -0.01 -0.55 8.43 7.92 3mffB1 GLY 42 HA2 -0.02 0.24 0.65 -0.51 4.01 4.37 3mffB1 GLY 42 HA3 -0.02 -0.06 0.35 -0.51 4.01 3.78 3mffB1 LEU 43 H -0.05 0.11 0.13 -0.55 8.37 8.02 3mffB1 LEU 43 HA 0.04 0.29 0.88 -0.75 4.35 4.81 3mffB1 LEU 43 HB2 -0.16 -0.05 0.14 -0.04 1.64 1.53 3mffB1 LEU 43 HB3 -0.23 -0.00 -0.07 -0.04 1.64 1.30 3mffB1 LEU 43 HG -0.25 -0.03 -0.06 -0.04 1.64 1.26 3mffB1 LEU 43 HD13 -0.60 -0.00 -0.05 -0.04 0.93 0.24 3mffB1 LEU 43 HD23 -0.28 0.03 -0.12 -0.04 0.89 0.47 3mffB1 GLN 44 H 0.17 0.81 0.28 -0.55 8.47 9.17 3mffB1 GLN 44 HA 0.15 0.10 0.91 -0.75 4.36 4.77 3mffB1 GLN 44 HB2 0.09 0.05 0.14 -0.04 2.15 2.38 3mffB1 GLN 44 HB3 0.08 0.00 -0.05 -0.04 2.02 2.01 3mffB1 GLN 44 HG2 0.07 -0.02 -0.11 -0.04 2.40 2.30 3mffB1 GLN 44 HG3 0.06 0.03 -0.28 -0.04 2.39 2.16 3mffB1 GLN 44 HE21 0.05 0.02 -0.04 -0.04 6.97 6.96 3mffB1 GLN 44 HE22 0.05 -0.02 -0.05 -0.04 7.69 7.63 3mffB1 LEU 45 H 0.15 0.14 0.14 -0.55 8.37 8.25 3mffB1 LEU 45 HA -0.19 0.18 0.60 -0.75 4.35 4.19 3mffB1 LEU 45 HB2 0.05 0.06 0.04 -0.04 1.64 1.75 3mffB1 LEU 45 HB3 0.02 -0.15 0.15 -0.04 1.64 1.62 3mffB1 LEU 45 HG -0.08 -0.06 -0.38 -0.04 1.64 1.08 3mffB1 LEU 45 HD13 -0.46 0.07 -0.13 -0.04 0.93 0.37 3mffB1 LEU 45 HD23 0.05 0.00 -0.11 -0.04 0.89 0.79 3mffB1 ILE 46 H -0.03 0.74 0.40 -0.55 8.25 8.81 3mffB1 ILE 46 HA -0.06 0.06 0.54 -0.75 4.18 3.97 3mffB1 ILE 46 HB 0.02 -0.03 0.04 -0.04 1.89 1.89 3mffB1 ILE 46 HG12 -0.22 0.10 -0.15 -0.04 1.49 1.18 3mffB1 ILE 46 HG13 -0.02 0.01 -0.12 -0.04 1.21 1.04 3mffB1 ILE 46 HG23 -0.16 0.04 -0.21 -0.04 0.93 0.56 3mffB1 ILE 46 HD13 -0.38 -0.00 -0.25 -0.04 0.88 0.21 3mffB1 TYR 47 H 0.17 0.31 0.25 -0.55 8.29 8.47 3mffB1 TYR 47 HA 0.05 0.11 0.64 -0.75 4.56 4.61 3mffB1 TYR 47 HB2 0.11 -0.06 -0.07 -0.04 3.06 3.00 3mffB1 TYR 47 HB3 0.24 0.06 -0.16 -0.04 2.98 3.09 3mffB1 TYR 47 HD2 0.05 -0.00 -0.37 -0.04 7.15 6.78 3mffB1 TYR 47 HE2 0.08 0.08 -0.16 -0.04 6.85 6.81 3mffB1 ILE 48 H 0.08 0.73 0.24 -0.55 8.25 8.75 3mffB1 ILE 48 HA -0.22 0.23 0.91 -0.75 4.18 4.35 3mffB1 ILE 48 HB -0.16 -0.04 -0.06 -0.04 1.89 1.59 3mffB1 ILE 48 HG12 -1.14 -0.03 -0.12 -0.04 1.49 0.16 3mffB1 ILE 48 HG13 -1.02 0.05 -0.02 -0.04 1.21 0.18 3mffB1 ILE 48 HG23 -0.20 0.03 -0.07 -0.04 0.93 0.65 3mffB1 ILE 48 HD13 -0.24 -0.00 -0.09 -0.04 0.88 0.51 3mffB1 SER 49 H -0.68 0.78 0.30 -0.55 8.46 8.31 3mffB1 SER 49 HA -0.28 0.18 0.88 -0.75 4.49 4.53 3mffB1 SER 49 HB2 -0.92 -0.04 -0.12 -0.04 3.95 2.83 3mffB1 SER 49 HB3 -1.20 0.00 0.13 -0.04 3.93 2.82 3mffB1 TYR 50 H -0.08 0.63 0.23 -0.55 8.29 8.51 3mffB1 TYR 50 HA -0.19 0.08 0.56 -0.75 4.56 4.25 3mffB1 TYR 50 HB2 -0.08 0.09 0.06 -0.04 3.06 3.09 3mffB1 TYR 50 HB3 -0.09 -0.07 0.09 -0.04 2.98 2.87 3mffB1 TYR 50 HD2 -0.08 0.01 -0.03 -0.04 7.15 7.01 3mffB1 TYR 50 HE2 -0.03 0.11 -0.05 -0.04 6.85 6.83 3mffB1 ASP 51 H -0.07 0.27 -0.02 -0.55 8.40 8.02 3mffB1 ASP 51 HA -0.05 0.10 0.34 -0.75 4.63 4.26 3mffB1 ASP 51 HB2 0.00 0.16 -0.12 -0.04 2.71 2.71 3mffB1 ASP 51 HB3 0.00 0.03 -0.15 -0.04 2.70 2.54 3mffB1 VAL 52 H -0.03 0.10 0.04 -0.55 8.24 7.81 3mffB1 VAL 52 HA -0.02 0.10 0.37 -0.75 4.13 3.83 3mffB1 VAL 52 HB -0.01 -0.04 0.08 -0.04 2.12 2.11 3mffB1 VAL 52 HG13 0.01 0.03 -0.05 -0.04 0.97 0.91 3mffB1 VAL 52 HG23 -0.01 -0.00 -0.33 -0.04 0.95 0.57 3mffB1 ASP 53 H 0.01 0.38 0.33 -0.55 8.40 8.58 3mffB1 ASP 53 HA 0.03 -0.07 0.40 -0.75 4.63 4.23 3mffB1 ASP 53 HB2 0.01 0.14 -0.19 -0.04 2.71 2.63 3mffB1 ASP 53 HB3 0.02 -0.02 0.25 -0.04 2.70 2.91 3mffB1 SER 54 H -0.00 0.40 -0.25 -0.55 8.46 8.06 3mffB1 SER 54 HA 0.05 0.20 0.70 -0.75 4.49 4.68 3mffB1 SER 54 HB2 0.05 -0.18 0.11 -0.04 3.95 3.89 3mffB1 SER 54 HB3 0.08 -0.02 0.06 -0.04 3.93 4.01 3mffB1 ASN 55 H 0.07 0.17 -0.07 -0.55 8.53 8.15 3mffB1 ASN 55 HA 0.05 0.22 0.97 -0.75 4.76 5.24 3mffB1 ASN 55 HB2 0.10 0.00 0.03 -0.04 2.88 2.97 3mffB1 ASN 55 HB3 0.18 0.07 -0.01 -0.04 2.79 2.99 3mffB1 ASN 55 HD21 0.07 -0.17 -0.00 -0.04 7.03 6.89 3mffB1 ASN 55 HD22 0.04 0.11 -0.02 -0.04 7.74 7.82 3mffB1 SER 56 H 0.13 0.85 0.41 -0.55 8.46 9.30 3mffB1 SER 56 HA 0.15 0.09 0.84 -0.75 4.49 4.82 3mffB1 SER 56 HB2 0.26 -0.02 -0.10 -0.04 3.95 4.05 3mffB1 SER 56 HB3 0.14 -0.03 0.04 -0.04 3.93 4.04 3mffB1 GLU 57 H 0.05 0.10 0.16 -0.55 8.60 8.36 3mffB1 GLU 57 HA -0.70 0.05 0.60 -0.75 4.29 3.48 3mffB1 GLU 57 HB2 -0.05 -0.06 0.17 -0.04 2.09 2.10 3mffB1 GLU 57 HB3 -0.16 0.23 0.05 -0.04 1.99 2.06 3mffB1 GLU 57 HG2 -0.33 0.04 0.08 -0.04 2.34 2.08 3mffB1 GLU 57 HG3 0.03 -0.06 0.08 -0.04 2.34 2.35 3mffB1 GLY 58 H -0.36 0.55 0.04 -0.55 8.43 8.12 3mffB1 GLY 58 HA2 -0.03 0.11 0.60 -0.51 4.01 4.18 3mffB1 GLY 58 HA3 -0.07 -0.02 -0.04 -0.51 4.01 3.36 3mffB1 ASP 59 H -0.00 0.23 0.18 -0.55 8.40 8.26 3mffB1 ASP 59 HA 0.00 0.10 0.47 -0.75 4.63 4.45 3mffB1 ASP 59 HB2 0.04 -0.01 0.13 -0.04 2.71 2.83 3mffB1 ASP 59 HB3 0.03 0.00 0.08 -0.04 2.70 2.77 3mffB1 ILE 60 H -0.01 0.33 -0.08 -0.55 8.25 7.95 3mffB1 ILE 60 HA 0.05 0.17 0.92 -0.75 4.18 4.57 3mffB1 ILE 60 HB 0.13 0.03 0.09 -0.04 1.89 2.10 3mffB1 ILE 60 HG12 0.05 -0.10 -0.19 -0.04 1.49 1.21 3mffB1 ILE 60 HG13 0.03 0.06 -0.17 -0.04 1.21 1.08 3mffB1 ILE 60 HG23 0.06 -0.02 -0.19 -0.04 0.93 0.74 3mffB1 ILE 60 HD13 0.08 0.02 -0.11 -0.04 0.88 0.83 3mffB1 PRO 61 HA 0.07 0.12 0.45 -0.51 4.44 4.57 3mffB1 PRO 61 HB2 -0.03 -0.01 0.02 -0.04 2.28 2.21 3mffB1 PRO 61 HB3 -0.53 0.04 0.13 -0.04 2.02 1.63 3mffB1 PRO 61 HG2 -0.00 -0.03 0.01 -0.04 2.03 1.97 3mffB1 PRO 61 HG3 -0.09 0.06 0.02 -0.04 2.03 1.97 3mffB1 PRO 61 HD2 0.01 0.13 -0.02 -0.04 3.68 3.75 3mffB1 PRO 61 HD3 -0.06 0.25 -0.43 -0.04 3.65 3.37 3mffB1 LYS 62 H 0.10 0.00 -0.24 -0.55 8.42 7.72 3mffB1 LYS 62 HA 0.07 -0.03 0.34 -0.75 4.32 3.94 3mffB1 LYS 62 HB2 0.04 0.03 0.02 -0.04 1.87 1.92 3mffB1 LYS 62 HB3 0.03 -0.01 0.04 -0.04 1.79 1.80 3mffB1 LYS 62 HG2 0.04 0.01 0.03 -0.04 1.46 1.49 3mffB1 LYS 62 HG3 0.04 -0.00 0.05 -0.04 1.46 1.50 3mffB1 LYS 62 HD2 0.07 0.00 -0.04 -0.04 1.69 1.67 3mffB1 LYS 62 HD3 0.08 0.05 -0.03 -0.04 1.68 1.74 3mffB1 LYS 62 HE2 0.04 0.17 0.18 -0.04 2.99 3.34 3mffB1 LYS 62 HE3 0.04 -0.02 0.04 -0.04 2.99 3.02 3mffB1 GLY 63 H 0.00 0.11 0.25 -0.55 8.43 8.25 3mffB1 GLY 63 HA2 -0.13 -0.05 0.32 -0.51 4.01 3.64 3mffB1 GLY 63 HA3 -0.30 0.12 0.61 -0.51 4.01 3.93 3mffB1 TYR 64 H 0.12 0.42 0.15 -0.55 8.29 8.42 3mffB1 TYR 64 HA -0.04 0.24 1.02 -0.75 4.56 5.02 3mffB1 TYR 64 HB2 0.21 0.12 -0.03 -0.04 3.06 3.31 3mffB1 TYR 64 HB3 0.03 -0.05 -0.04 -0.04 2.98 2.88 3mffB1 TYR 64 HD2 -0.02 0.03 -0.27 -0.04 7.15 6.85 3mffB1 TYR 64 HE2 0.04 0.01 -0.12 -0.04 6.85 6.74 3mffB1 ARG 65 H -0.01 0.69 0.41 -0.55 8.46 9.00 3mffB1 ARG 65 HA -0.16 0.14 0.70 -0.75 4.34 4.26 3mffB1 ARG 65 HB2 -0.04 -0.03 -0.09 -0.04 1.90 1.70 3mffB1 ARG 65 HB3 -0.09 -0.03 -0.04 -0.04 1.80 1.59 3mffB1 ARG 65 HG2 -0.11 0.01 0.08 -0.04 1.67 1.62 3mffB1 ARG 65 HG3 -0.06 0.04 0.13 -0.04 1.67 1.75 3mffB1 ARG 65 HD2 -0.03 0.00 -0.00 -0.04 3.22 3.15 3mffB1 ARG 65 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.09 3mffB1 VAL 66 H -0.32 0.22 0.17 -0.55 8.24 7.76 3mffB1 VAL 66 HA -0.27 0.39 1.01 -0.75 4.13 4.51 3mffB1 VAL 66 HB -0.72 -0.04 -0.08 -0.04 2.12 1.24 3mffB1 VAL 66 HG13 0.21 -0.03 -0.24 -0.04 0.97 0.87 3mffB1 VAL 66 HG23 -0.34 0.04 -0.18 -0.04 0.95 0.43 3mffB1 SER 67 H -0.05 0.50 0.25 -0.55 8.46 8.61 3mffB1 SER 67 HA 0.04 0.12 0.84 -0.75 4.49 4.74 3mffB1 SER 67 HB2 -0.03 0.04 -0.18 -0.04 3.95 3.73 3mffB1 SER 67 HB3 0.02 -0.04 0.10 -0.04 3.93 3.97 3mffB1 ARG 68 H 0.11 0.20 0.06 -0.55 8.46 8.28 3mffB1 ARG 68 HA 0.20 0.30 0.93 -0.75 4.34 5.02 3mffB1 ARG 68 HB2 0.12 0.03 -0.02 -0.04 1.90 1.99 3mffB1 ARG 68 HB3 0.03 -0.19 0.24 -0.04 1.80 1.85 3mffB1 ARG 68 HG2 -0.10 -0.03 -0.24 -0.04 1.67 1.26 3mffB1 ARG 68 HG3 -0.00 0.05 -0.20 -0.04 1.67 1.47 3mffB1 ARG 68 HD2 0.01 0.27 0.17 -0.04 3.22 3.63 3mffB1 ARG 68 HD3 -0.51 -0.11 -0.07 -0.04 3.22 2.49 3mffB1 LYS 69 H 0.09 0.15 0.03 -0.55 8.42 8.14 3mffB1 LYS 69 HA 0.03 0.17 0.88 -0.75 4.32 4.66 3mffB1 LYS 69 HB2 0.04 0.00 0.00 -0.04 1.87 1.88 3mffB1 LYS 69 HB3 0.03 0.03 0.06 -0.04 1.79 1.87 3mffB1 LYS 69 HG2 0.04 -0.09 -0.15 -0.04 1.46 1.21 3mffB1 LYS 69 HG3 0.02 0.04 -0.04 -0.04 1.46 1.44 3mffB1 LYS 69 HD2 0.02 0.03 -0.00 -0.04 1.69 1.70 3mffB1 LYS 69 HD3 0.03 0.05 -0.11 -0.04 1.68 1.61 3mffB1 LYS 69 HE2 0.02 -0.07 -0.05 -0.04 2.99 2.85 3mffB1 LYS 69 HE3 0.01 0.02 -0.04 -0.04 2.99 2.95 3mffB1 LYS 70 H 0.08 0.13 0.14 -0.55 8.42 8.22 3mffB1 LYS 70 HA 0.02 0.21 0.79 -0.75 4.32 4.59 3mffB1 LYS 70 HB2 0.14 -0.01 0.09 -0.04 1.87 2.05 3mffB1 LYS 70 HB3 0.05 -0.12 0.09 -0.04 1.79 1.76 3mffB1 LYS 70 HG2 0.04 0.03 0.07 -0.04 1.46 1.55 3mffB1 LYS 70 HG3 0.05 0.09 -0.17 -0.04 1.46 1.39 3mffB1 LYS 70 HD2 0.06 0.04 -0.03 -0.04 1.69 1.73 3mffB1 LYS 70 HD3 0.11 -0.02 -0.05 -0.04 1.68 1.67 3mffB1 LYS 70 HE2 0.23 -0.08 -0.02 -0.04 2.99 3.08 3mffB1 LYS 70 HE3 0.10 0.03 -0.01 -0.04 2.99 3.07 3mffB1 ARG 71 H -0.01 0.15 0.13 -0.55 8.46 8.17 3mffB1 ARG 71 HA -0.05 0.15 0.40 -0.75 4.34 4.08 3mffB1 ARG 71 HB2 -0.03 -0.04 0.09 -0.04 1.90 1.88 3mffB1 ARG 71 HB3 -0.04 -0.05 0.05 -0.04 1.80 1.72 3mffB1 ARG 71 HG2 -0.05 0.08 -0.20 -0.04 1.67 1.46 3mffB1 ARG 71 HG3 -0.05 0.07 0.03 -0.04 1.67 1.67 3mffB1 ARG 71 HD2 -0.03 0.04 -0.28 -0.04 3.22 2.91 3mffB1 ARG 71 HD3 -0.03 -0.06 -0.05 -0.04 3.22 3.04 3mffB1 GLU 72 H -0.07 -0.06 -0.13 -0.55 8.60 7.80 3mffB1 GLU 72 HA -0.14 0.18 0.48 -0.75 4.29 4.05 3mffB1 GLU 72 HB2 -0.31 0.05 0.18 -0.04 2.09 1.96 3mffB1 GLU 72 HB3 -0.15 -0.04 0.12 -0.04 1.99 1.88 3mffB1 GLU 72 HG2 -0.10 -0.15 0.03 -0.04 2.34 2.08 3mffB1 GLU 72 HG3 -0.70 0.03 -0.17 -0.04 2.34 1.46 3mffB1 HIS 73 H 0.02 0.05 -0.30 -0.55 8.41 7.65 3mffB1 HIS 73 HA 0.07 0.42 1.08 -0.75 4.63 5.44 3mffB1 HIS 73 HB2 0.06 -0.16 0.04 -0.04 3.26 3.16 3mffB1 HIS 73 HB3 0.09 0.03 0.05 -0.04 3.20 3.32 3mffB1 HIS 73 HD2 0.05 0.31 -0.01 -0.04 6.97 7.27 3mffB1 HIS 73 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.64 3mffB1 PHE 74 H 0.32 0.45 0.24 -0.55 8.34 8.79 3mffB1 PHE 74 HA 0.12 0.15 0.75 -0.75 4.62 4.89 3mffB1 PHE 74 HB2 -0.02 0.08 -0.24 -0.04 3.15 2.94 3mffB1 PHE 74 HB3 -0.06 -0.01 0.01 -0.04 3.06 2.95 3mffB1 PHE 74 HD2 -0.12 0.05 -0.19 -0.04 7.28 6.99 3mffB1 PHE 74 HE2 0.01 -0.07 -0.35 -0.04 7.38 6.93 3mffB1 PHE 74 HZ 0.10 -0.04 -0.48 -0.04 7.32 6.86 3mffB1 SER 75 H 0.18 0.51 0.31 -0.55 8.46 8.91 3mffB1 SER 75 HA 0.14 0.31 1.03 -0.75 4.49 5.22 3mffB1 SER 75 HB2 0.01 -0.06 0.20 -0.04 3.95 4.07 3mffB1 SER 75 HB3 -0.07 0.04 -0.08 -0.04 3.93 3.77 3mffB1 LEU 76 H -0.46 0.62 0.34 -0.55 8.37 8.32 3mffB1 LEU 76 HA -0.58 0.22 1.03 -0.75 4.35 4.27 3mffB1 LEU 76 HB2 -2.64 -0.02 -0.05 -0.04 1.64 -1.11 3mffB1 LEU 76 HB3 -1.58 -0.03 0.10 -0.04 1.64 0.09 3mffB1 LEU 76 HG -0.49 0.02 -0.22 -0.04 1.64 0.90 3mffB1 LEU 76 HD13 -0.38 0.03 -0.05 -0.04 0.93 0.49 3mffB1 LEU 76 HD23 -0.79 -0.00 -0.13 -0.04 0.89 -0.08 3mffB1 ILE 77 H -0.25 0.73 0.35 -0.55 8.25 8.53 3mffB1 ILE 77 HA -0.19 0.36 1.16 -0.75 4.18 4.76 3mffB1 ILE 77 HB -0.11 -0.13 -0.03 -0.04 1.89 1.59 3mffB1 ILE 77 HG12 -0.17 0.15 -0.30 -0.04 1.49 1.13 3mffB1 ILE 77 HG13 -0.10 -0.05 -0.26 -0.04 1.21 0.76 3mffB1 ILE 77 HG23 -0.09 0.00 -0.19 -0.04 0.93 0.61 3mffB1 ILE 77 HD13 -0.12 0.01 -0.33 -0.04 0.88 0.41 3mffB1 LEU 78 H -0.14 0.66 0.27 -0.55 8.37 8.62 3mffB1 LEU 78 HA -0.12 0.27 0.94 -0.75 4.35 4.68 3mffB1 LEU 78 HB2 -0.11 -0.07 0.07 -0.04 1.64 1.49 3mffB1 LEU 78 HB3 -0.17 0.09 0.06 -0.04 1.64 1.57 3mffB1 LEU 78 HG -0.16 -0.03 -0.05 -0.04 1.64 1.36 3mffB1 LEU 78 HD13 -0.09 0.01 -0.08 -0.04 0.93 0.73 3mffB1 LEU 78 HD23 -0.05 -0.02 -0.34 -0.04 0.89 0.44 3mffB1 ASP 79 H -0.08 0.22 -0.04 -0.55 8.40 7.95 3mffB1 ASP 79 HA -0.06 0.06 0.43 -0.75 4.63 4.32 3mffB1 ASP 79 HB2 -0.05 -0.00 0.02 -0.04 2.71 2.63 3mffB1 ASP 79 HB3 -0.04 0.03 -0.09 -0.04 2.70 2.56 3mffB1 SER 80 H -0.07 0.11 -0.30 -0.55 8.46 7.65 3mffB1 SER 80 HA -0.04 0.25 0.28 -0.75 4.49 4.23 3mffB1 SER 80 HB2 -0.03 0.06 -0.24 -0.04 3.95 3.70 3mffB1 SER 80 HB3 -0.04 -0.07 0.04 -0.04 3.93 3.81 3mffB1 ALA 81 H -0.04 0.63 -0.08 -0.55 8.40 8.36 3mffB1 ALA 81 HA -0.07 0.04 0.25 -0.75 4.34 3.80 3mffB1 ALA 81 HB3 -0.02 0.02 -0.06 -0.04 1.41 1.31 3mffB1 LYS 82 H -0.04 0.20 0.17 -0.55 8.42 8.20 3mffB1 LYS 82 HA 0.00 0.16 0.85 -0.75 4.32 4.57 3mffB1 LYS 82 HB2 -0.03 0.07 0.07 -0.04 1.87 1.94 3mffB1 LYS 82 HB3 0.01 -0.14 0.02 -0.04 1.79 1.63 3mffB1 LYS 82 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 3mffB1 LYS 82 HG3 -0.02 0.10 -0.11 -0.04 1.46 1.39 3mffB1 LYS 82 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 3mffB1 LYS 82 HD3 -0.07 0.07 -0.00 -0.04 1.68 1.64 3mffB1 LYS 82 HE2 -0.04 0.06 -0.05 -0.04 2.99 2.92 3mffB1 LYS 82 HE3 -0.02 -0.07 -0.05 -0.04 2.99 2.81 3mffB1 THR 83 H 0.03 0.17 0.09 -0.55 8.28 8.02 3mffB1 THR 83 HA 0.07 0.21 0.37 -0.75 4.39 4.29 3mffB1 THR 83 HB 0.07 0.10 0.11 -0.04 4.32 4.56 3mffB1 THR 83 HG23 0.06 0.00 -0.10 -0.04 1.22 1.14 3mffB1 ASN 84 H 0.04 0.04 -0.21 -0.55 8.53 7.85 3mffB1 ASN 84 HA 0.07 0.19 0.58 -0.75 4.76 4.84 3mffB1 ASN 84 HB2 0.05 0.07 0.16 -0.04 2.88 3.12 3mffB1 ASN 84 HB3 0.04 -0.04 0.08 -0.04 2.79 2.84 3mffB1 ASN 84 HD21 0.02 0.00 -0.03 -0.04 7.03 6.98 3mffB1 ASN 84 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 3mffB1 GLN 85 H 0.07 0.34 -0.69 -0.55 8.47 7.64 3mffB1 GLN 85 HA 0.21 0.18 0.66 -0.75 4.36 4.66 3mffB1 GLN 85 HB2 0.06 0.08 0.06 -0.04 2.15 2.31 3mffB1 GLN 85 HB3 0.20 -0.01 0.05 -0.04 2.02 2.22 3mffB1 GLN 85 HG2 0.04 0.11 -0.06 -0.04 2.40 2.44 3mffB1 GLN 85 HG3 -0.01 -0.13 -0.19 -0.04 2.39 2.02 3mffB1 GLN 85 HE21 -0.76 0.32 0.05 -0.04 6.97 6.55 3mffB1 GLN 85 HE22 -1.30 0.06 -0.08 -0.04 7.69 6.33 3mffB1 THR 86 H 0.11 0.39 -0.09 -0.55 8.28 8.14 3mffB1 THR 86 HA 0.16 0.14 0.69 -0.75 4.39 4.62 3mffB1 THR 86 HB 0.11 0.02 0.26 -0.04 4.32 4.66 3mffB1 THR 86 HG23 0.11 0.01 0.10 -0.04 1.22 1.39 3mffB1 SER 87 H 0.16 0.59 0.45 -0.55 8.46 9.11 3mffB1 SER 87 HA 0.00 0.05 0.46 -0.75 4.49 4.26 3mffB1 SER 87 HB2 -0.06 0.18 -0.48 -0.04 3.95 3.55 3mffB1 SER 87 HB3 -0.58 -0.03 -0.25 -0.04 3.93 3.04 3mffB1 VAL 88 H -0.12 0.40 0.28 -0.55 8.24 8.25 3mffB1 VAL 88 HA -0.09 0.26 1.10 -0.75 4.13 4.65 3mffB1 VAL 88 HB 0.02 -0.00 0.20 -0.04 2.12 2.29 3mffB1 VAL 88 HG13 -0.41 -0.00 -0.14 -0.04 0.97 0.37 3mffB1 VAL 88 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.90 3mffB1 TYR 89 H 0.02 0.75 0.34 -0.55 8.29 8.86 3mffB1 TYR 89 HA 0.11 0.22 1.03 -0.75 4.56 5.18 3mffB1 TYR 89 HB2 -0.01 -0.01 0.14 -0.04 3.06 3.15 3mffB1 TYR 89 HB3 0.19 -0.01 -0.03 -0.04 2.98 3.09 3mffB1 TYR 89 HD2 -0.05 0.06 -0.10 -0.04 7.15 7.02 3mffB1 TYR 89 HE2 -0.07 0.07 -0.08 -0.04 6.85 6.72 3mffB1 PHE 90 H 0.50 0.56 0.21 -0.55 8.34 9.05 3mffB1 PHE 90 HA 0.23 0.07 0.90 -0.75 4.62 5.06 3mffB1 PHE 90 HB2 0.31 -0.08 -0.01 -0.04 3.15 3.33 3mffB1 PHE 90 HB3 0.40 0.09 -0.08 -0.04 3.06 3.43 3mffB1 PHE 90 HD2 0.09 0.05 -0.22 -0.04 7.28 7.16 3mffB1 PHE 90 HE2 -0.02 0.08 -0.25 -0.04 7.38 7.15 3mffB1 PHE 90 HZ -0.03 0.03 -0.11 -0.04 7.32 7.16 3mffB1 CYS 91 H -0.04 0.09 0.16 -0.55 8.50 8.16 3mffB1 CYS 91 HA -0.46 0.38 1.10 -0.75 4.58 4.85 3mffB1 CYS 91 HB2 -1.10 0.09 0.20 -0.04 2.97 2.13 3mffB1 CYS 91 HB3 -2.78 -0.04 0.06 -0.04 2.97 0.17 3mffB1 ALA 92 H -0.13 0.43 0.38 -0.55 8.40 8.54 3mffB1 ALA 92 HA -0.20 0.31 0.72 -0.75 4.34 4.42 3mffB1 ALA 92 HB3 -0.85 -0.02 -0.19 -0.04 1.41 0.30 3mffB1 SER 93 H 0.00 0.47 0.33 -0.55 8.46 8.72 3mffB1 SER 93 HA 0.17 0.23 0.59 -0.75 4.49 4.73 3mffB1 SER 93 HB2 0.15 0.13 0.12 -0.04 3.95 4.30 3mffB1 SER 93 HB3 0.05 0.01 -0.08 -0.04 3.93 3.88 3mffB1 SER 94 H 0.04 0.54 0.20 -0.55 8.46 8.70 3mffB1 SER 94 HA -0.19 0.14 0.46 -0.75 4.49 4.15 3mffB1 SER 94 HB2 0.03 -0.02 -0.09 -0.04 3.95 3.82 3mffB1 SER 94 HB3 0.04 0.08 -0.17 -0.04 3.93 3.84 3mffB1 LEU 95 H -0.39 0.22 0.11 -0.55 8.37 7.77 3mffB1 LEU 95 HA -0.26 -0.07 0.73 -0.75 4.35 4.00 3mffB1 LEU 95 HB2 -0.16 0.03 0.15 -0.04 1.64 1.61 3mffB1 LEU 95 HB3 -0.23 0.01 0.24 -0.04 1.64 1.62 3mffB1 LEU 95 HG -0.14 -0.03 -0.00 -0.04 1.64 1.43 3mffB1 LEU 95 HD13 0.10 0.02 0.01 -0.04 0.93 1.01 3mffB1 LEU 95 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 3mffB1 ALA 96 H -0.21 -0.05 0.22 -0.55 8.40 7.82 3mffB1 ALA 96 HA -0.15 0.03 0.39 -0.75 4.34 3.86 3mffB1 ALA 96 HB3 -0.48 0.05 0.14 -0.04 1.41 1.08 3mffB1 GLY 97 H 0.02 0.09 0.09 -0.55 8.43 8.09 3mffB1 GLY 97 HA2 0.10 0.15 0.06 -0.51 4.01 3.81 3mffB1 GLY 97 HA3 0.38 0.00 0.22 -0.51 4.01 4.10 3mffB1 THR 98 H 0.19 0.03 -0.14 -0.55 8.28 7.81 3mffB1 THR 98 HA 0.15 0.14 0.59 -0.75 4.39 4.53 3mffB1 THR 98 HB 0.11 -0.11 0.10 -0.04 4.32 4.38 3mffB1 THR 98 HG23 0.07 0.01 0.01 -0.04 1.22 1.27 3mffB1 GLY 99 H 0.10 0.12 0.13 -0.55 8.43 8.23 3mffB1 GLY 99 HA2 0.11 0.17 0.34 -0.51 4.01 4.12 3mffB1 GLY 99 HA3 0.07 0.01 0.30 -0.51 4.01 3.88 3mffB1 ASN 100 H 0.04 -0.04 -0.31 -0.55 8.53 7.67 3mffB1 ASN 100 HA -0.07 0.07 0.26 -0.75 4.76 4.26 3mffB1 ASN 100 HB2 -0.28 0.01 -0.13 -0.04 2.88 2.44 3mffB1 ASN 100 HB3 -0.22 0.02 0.03 -0.04 2.79 2.58 3mffB1 ASN 100 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.94 3mffB1 ASN 100 HD22 -0.07 0.05 0.00 -0.04 7.74 7.68 3mffB1 TYR 101 H 0.14 0.26 -0.63 -0.55 8.29 7.51 3mffB1 TYR 101 HA -0.02 0.03 0.73 -0.75 4.56 4.55 3mffB1 TYR 101 HB2 0.02 0.17 -0.06 -0.04 3.06 3.15 3mffB1 TYR 101 HB3 -0.03 -0.03 -0.02 -0.04 2.98 2.86 3mffB1 TYR 101 HD2 0.01 -0.10 -0.03 -0.04 7.15 6.98 3mffB1 TYR 101 HE2 0.01 -0.09 -0.02 -0.04 6.85 6.70 3mffB1 GLU 102 H 0.04 0.06 0.14 -0.55 8.60 8.30 3mffB1 GLU 102 HA -0.11 0.05 0.47 -0.75 4.29 3.94 3mffB1 GLU 102 HB2 -0.13 -0.00 0.11 -0.04 2.09 2.03 3mffB1 GLU 102 HB3 -0.17 -0.07 0.11 -0.04 1.99 1.83 3mffB1 GLU 102 HG2 -0.96 0.01 -0.52 -0.04 2.34 0.82 3mffB1 GLU 102 HG3 -0.31 0.04 -0.02 -0.04 2.34 2.01 3mffB1 GLN 103 H -0.14 0.13 0.18 -0.55 8.47 8.09 3mffB1 GLN 103 HA -0.16 0.31 0.84 -0.75 4.36 4.59 3mffB1 GLN 103 HB2 -0.18 -0.05 0.06 -0.04 2.15 1.94 3mffB1 GLN 103 HB3 -0.69 -0.05 -0.11 -0.04 2.02 1.13 3mffB1 GLN 103 HG2 -0.28 0.04 -0.25 -0.04 2.40 1.86 3mffB1 GLN 103 HG3 -0.14 0.14 -0.06 -0.04 2.39 2.28 3mffB1 GLN 103 HE21 -0.05 -0.08 -0.11 -0.04 6.97 6.69 3mffB1 GLN 103 HE22 -0.03 0.12 -0.10 -0.04 7.69 7.64 3mffB1 TYR 104 H 0.09 0.73 0.31 -0.55 8.29 8.87 3mffB1 TYR 104 HA 0.06 0.13 0.84 -0.75 4.56 4.84 3mffB1 TYR 104 HB2 0.06 -0.07 0.12 -0.04 3.06 3.13 3mffB1 TYR 104 HB3 0.04 0.04 -0.02 -0.04 2.98 3.00 3mffB1 TYR 104 HD2 0.09 0.10 -0.02 -0.04 7.15 7.27 3mffB1 TYR 104 HE2 0.06 -0.03 -0.03 -0.04 6.85 6.81 3mffB1 PHE 105 H 0.30 0.17 0.14 -0.55 8.34 8.40 3mffB1 PHE 105 HA 0.03 0.18 0.88 -0.75 4.62 4.96 3mffB1 PHE 105 HB2 -0.10 -0.03 0.10 -0.04 3.15 3.08 3mffB1 PHE 105 HB3 -0.03 0.15 0.04 -0.04 3.06 3.17 3mffB1 PHE 105 HD2 -0.11 0.04 -0.14 -0.04 7.28 7.03 3mffB1 PHE 105 HE2 -0.51 -0.01 -0.14 -0.04 7.38 6.68 3mffB1 PHE 105 HZ -0.64 -0.03 -0.13 -0.04 7.32 6.48 3mffB1 GLY 106 H 0.14 0.57 0.27 -0.55 8.43 8.87 3mffB1 GLY 106 HA2 0.10 0.27 0.57 -0.51 4.01 4.44 3mffB1 GLY 106 HA3 0.10 -0.08 0.27 -0.51 4.01 3.79 3mffB1 PRO 107 HA 0.18 0.12 0.60 -0.51 4.44 4.83 3mffB1 PRO 107 HB2 0.01 0.06 0.13 -0.04 2.28 2.43 3mffB1 PRO 107 HB3 0.05 -0.01 0.16 -0.04 2.02 2.18 3mffB1 PRO 107 HG2 0.00 0.14 0.10 -0.04 2.03 2.23 3mffB1 PRO 107 HG3 0.02 -0.01 0.16 -0.04 2.03 2.16 3mffB1 PRO 107 HD2 0.06 -0.03 0.18 -0.04 3.68 3.84 3mffB1 PRO 107 HD3 0.06 0.32 0.30 -0.04 3.65 4.29 3mffB1 GLY 108 H 0.08 -0.09 -0.30 -0.55 8.43 7.58 3mffB1 GLY 108 HA2 -0.51 0.18 0.40 -0.51 4.01 3.57 3mffB1 GLY 108 HA3 -0.56 0.14 0.60 -0.51 4.01 3.68 3mffB1 THR 109 H -0.18 0.55 0.31 -0.55 8.28 8.41 3mffB1 THR 109 HA -0.23 0.29 0.75 -0.75 4.39 4.45 3mffB1 THR 109 HB 0.03 -0.13 0.11 -0.04 4.32 4.29 3mffB1 THR 109 HG23 -0.09 -0.04 -0.44 -0.04 1.22 0.60 3mffB1 ARG 110 H -0.37 0.71 0.23 -0.55 8.46 8.47 3mffB1 ARG 110 HA -0.06 0.15 1.02 -0.75 4.34 4.70 3mffB1 ARG 110 HB2 -0.46 -0.06 0.24 -0.04 1.90 1.58 3mffB1 ARG 110 HB3 -0.02 0.01 0.05 -0.04 1.80 1.79 3mffB1 ARG 110 HG2 -0.11 -0.01 -0.00 -0.04 1.67 1.51 3mffB1 ARG 110 HG3 -0.31 0.05 0.01 -0.04 1.67 1.38 3mffB1 ARG 110 HD2 -0.07 0.02 0.03 -0.04 3.22 3.16 3mffB1 ARG 110 HD3 0.02 -0.05 0.04 -0.04 3.22 3.19 3mffB1 LEU 111 H 0.14 0.70 0.37 -0.55 8.37 9.04 3mffB1 LEU 111 HA 0.10 0.21 1.01 -0.75 4.35 4.91 3mffB1 LEU 111 HB2 0.02 -0.04 -0.13 -0.04 1.64 1.45 3mffB1 LEU 111 HB3 0.29 0.08 0.11 -0.04 1.64 2.08 3mffB1 LEU 111 HG 0.13 -0.06 -0.55 -0.04 1.64 1.11 3mffB1 LEU 111 HD13 0.03 0.00 -0.28 -0.04 0.93 0.64 3mffB1 LEU 111 HD23 -0.04 0.02 -0.18 -0.04 0.89 0.64 3mffB1 THR 112 H 0.20 0.73 0.34 -0.55 8.28 9.00 3mffB1 THR 112 HA 0.11 0.14 1.05 -0.75 4.39 4.93 3mffB1 THR 112 HB -0.06 0.01 0.20 -0.04 4.32 4.43 3mffB1 THR 112 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.97 3mffB1 VAL 113 H 0.11 0.24 0.12 -0.55 8.24 8.15 3mffB1 VAL 113 HA 0.08 0.33 0.88 -0.75 4.13 4.67 3mffB1 VAL 113 HB 0.08 0.02 -0.07 -0.04 2.12 2.10 3mffB1 VAL 113 HG13 0.04 -0.04 -0.68 -0.04 0.97 0.25 3mffB1 VAL 113 HG23 0.06 0.00 -0.36 -0.04 0.95 0.61 3mffB1 THR 114 H 0.10 0.58 0.27 -0.55 8.28 8.68 3mffB1 THR 114 HA 0.15 0.16 0.70 -0.75 4.39 4.66 3mffB1 THR 114 HB 0.32 0.07 -0.22 -0.04 4.32 4.44 3mffB1 THR 114 HG23 0.17 0.04 -0.26 -0.04 1.22 1.14 3mffB1 GLU 115 H 0.07 0.19 0.17 -0.55 8.60 8.49 3mffB1 GLU 115 HA 0.04 0.06 0.50 -0.75 4.29 4.14 3mffB1 GLU 115 HB2 0.03 0.00 0.12 -0.04 2.09 2.20 3mffB1 GLU 115 HB3 0.02 0.03 0.09 -0.04 1.99 2.09 3mffB1 GLU 115 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 3mffB1 GLU 115 HG3 0.04 -0.02 0.07 -0.04 2.34 2.38 3mffB1 ASP 116 H 0.06 0.20 -0.05 -0.55 8.40 8.06 3mffB1 ASP 116 HA 0.04 0.18 0.63 -0.75 4.63 4.72 3mffB1 ASP 116 HB2 0.01 0.10 -0.20 -0.04 2.71 2.59 3mffB1 ASP 116 HB3 0.01 -0.03 0.00 -0.04 2.70 2.64 3mffB1 LEU 117 H 0.07 0.22 0.12 -0.55 8.37 8.24 3mffB1 LEU 117 HA 0.18 0.13 0.36 -0.75 4.35 4.28 3mffB1 LEU 117 HB2 0.25 0.03 0.09 -0.04 1.64 1.96 3mffB1 LEU 117 HB3 0.34 0.09 0.11 -0.04 1.64 2.14 3mffB1 LEU 117 HG 0.11 -0.05 0.06 -0.04 1.64 1.72 3mffB1 LEU 117 HD13 0.16 0.03 0.04 -0.04 0.93 1.13 3mffB1 LEU 117 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.80 3mffB1 LYS 118 H 0.03 -0.00 -0.34 -0.55 8.42 7.55 3mffB1 LYS 118 HA 0.15 0.19 0.55 -0.75 4.32 4.46 3mffB1 LYS 118 HB2 -0.07 0.06 0.12 -0.04 1.87 1.94 3mffB1 LYS 118 HB3 -0.21 -0.05 0.08 -0.04 1.79 1.57 3mffB1 LYS 118 HG2 -0.02 -0.12 -0.05 -0.04 1.46 1.23 3mffB1 LYS 118 HG3 0.00 0.07 -0.15 -0.04 1.46 1.34 3mffB1 LYS 118 HD2 -0.12 -0.02 0.00 -0.04 1.69 1.52 3mffB1 LYS 118 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 3mffB1 LYS 118 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 3mffB1 LYS 118 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 3mffB1 ASN 119 H 0.08 0.31 -0.47 -0.55 8.53 7.91 3mffB1 ASN 119 HA 0.15 0.09 0.55 -0.75 4.76 4.79 3mffB1 ASN 119 HB2 0.01 0.06 0.05 -0.04 2.88 2.97 3mffB1 ASN 119 HB3 -0.46 0.05 0.07 -0.04 2.79 2.41 3mffB1 ASN 119 HD21 -0.01 -0.06 0.04 -0.04 7.03 6.96 3mffB1 ASN 119 HD22 -0.00 -0.09 0.09 -0.04 7.74 7.70 3mffB1 VAL 120 H 0.12 0.39 -0.33 -0.55 8.24 7.87 3mffB1 VAL 120 HA 0.49 0.22 0.55 -0.75 4.13 4.63 3mffB1 VAL 120 HB 0.12 0.04 0.20 -0.04 2.12 2.43 3mffB1 VAL 120 HG13 0.24 0.03 0.06 -0.04 0.97 1.25 3mffB1 VAL 120 HG23 0.27 -0.07 -0.05 -0.04 0.95 1.06 3mffB1 PHE 121 H 0.40 0.59 0.43 -0.55 8.34 9.21 3mffB1 PHE 121 HA 0.00 0.12 0.85 -0.75 4.62 4.83 3mffB1 PHE 121 HB2 0.11 -0.10 0.17 -0.04 3.15 3.29 3mffB1 PHE 121 HB3 0.01 0.18 0.07 -0.04 3.06 3.28 3mffB1 PHE 121 HD2 0.06 0.10 -0.11 -0.04 7.28 7.29 3mffB1 PHE 121 HE2 0.04 -0.09 -0.02 -0.04 7.38 7.27 3mffB1 PHE 121 HZ 0.05 -0.12 -0.01 -0.04 7.32 7.20 3mffB1 PRO 122 HA -1.79 0.11 0.59 -0.51 4.44 2.84 3mffB1 PRO 122 HB2 -0.28 0.10 -0.05 -0.04 2.28 2.01 3mffB1 PRO 122 HB3 -0.38 0.03 -0.00 -0.04 2.02 1.63 3mffB1 PRO 122 HG2 -0.09 0.02 -0.07 -0.04 2.03 1.85 3mffB1 PRO 122 HG3 -0.12 0.01 -0.03 -0.04 2.03 1.85 3mffB1 PRO 122 HD2 0.06 0.07 0.19 -0.04 3.68 3.96 3mffB1 PRO 122 HD3 -0.13 0.13 0.13 -0.04 3.65 3.74 3mffB1 PRO 123 HA 0.12 0.22 0.37 -0.51 4.44 4.65 3mffB1 PRO 123 HB2 -0.03 0.04 -0.18 -0.04 2.28 2.07 3mffB1 PRO 123 HB3 -0.16 -0.03 -0.09 -0.04 2.02 1.70 3mffB1 PRO 123 HG2 -0.15 -0.02 -0.05 -0.04 2.03 1.77 3mffB1 PRO 123 HG3 -0.26 0.01 -0.09 -0.04 2.03 1.65 3mffB1 PRO 123 HD2 -0.40 0.08 0.10 -0.04 3.68 3.42 3mffB1 PRO 123 HD3 -0.67 0.13 0.09 -0.04 3.65 3.15 3mffB1 GLU 124 H 0.07 0.61 0.33 -0.55 8.60 9.06 3mffB1 GLU 124 HA -0.00 0.13 0.78 -0.75 4.29 4.44 3mffB1 GLU 124 HB2 0.04 -0.03 0.12 -0.04 2.09 2.17 3mffB1 GLU 124 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 3mffB1 GLU 124 HG2 0.01 0.00 0.05 -0.04 2.34 2.37 3mffB1 GLU 124 HG3 0.02 0.09 -0.05 -0.04 2.34 2.36 3mffB1 VAL 125 H -0.01 0.23 0.09 -0.55 8.24 7.99 3mffB1 VAL 125 HA 0.02 0.37 1.02 -0.75 4.13 4.79 3mffB1 VAL 125 HB -0.05 -0.01 -0.31 -0.04 2.12 1.72 3mffB1 VAL 125 HG13 -0.08 -0.00 -0.26 -0.04 0.97 0.59 3mffB1 VAL 125 HG23 -0.06 0.07 -0.35 -0.04 0.95 0.56 3mffB1 ALA 126 H 0.06 0.50 0.27 -0.55 8.40 8.68 3mffB1 ALA 126 HA -0.06 0.12 0.79 -0.75 4.34 4.44 3mffB1 ALA 126 HB3 -0.06 0.01 -0.03 -0.04 1.41 1.30 3mffB1 VAL 127 H -0.09 0.20 0.14 -0.55 8.24 7.93 3mffB1 VAL 127 HA 0.16 0.27 1.02 -0.75 4.13 4.83 3mffB1 VAL 127 HB 0.08 -0.04 -0.08 -0.04 2.12 2.04 3mffB1 VAL 127 HG13 0.29 0.01 -0.22 -0.04 0.97 1.00 3mffB1 VAL 127 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.79 3mffB1 PHE 128 H 0.36 0.85 0.34 -0.55 8.34 9.34 3mffB1 PHE 128 HA 0.03 0.09 0.84 -0.75 4.62 4.83 3mffB1 PHE 128 HB2 0.02 -0.04 0.16 -0.04 3.15 3.25 3mffB1 PHE 128 HB3 -0.00 0.04 0.05 -0.04 3.06 3.10 3mffB1 PHE 128 HD2 0.04 0.07 -0.11 -0.04 7.28 7.24 3mffB1 PHE 128 HE2 0.03 -0.00 -0.09 -0.04 7.38 7.27 3mffB1 PHE 128 HZ 0.02 0.00 -0.08 -0.04 7.32 7.22 3mffB1 GLU 129 H 0.04 0.11 0.13 -0.55 8.60 8.33 3mffB1 GLU 129 HA -0.34 0.10 0.43 -0.75 4.29 3.72 3mffB1 GLU 129 HB2 0.03 -0.04 0.07 -0.04 2.09 2.11 3mffB1 GLU 129 HB3 -0.07 0.08 0.04 -0.04 1.99 2.00 3mffB1 GLU 129 HG2 0.24 0.01 -0.06 -0.04 2.34 2.49 3mffB1 GLU 129 HG3 0.10 -0.03 0.03 -0.04 2.34 2.40 3mffB1 PRO 130 HA -0.28 0.20 0.46 -0.51 4.44 4.32 3mffB1 PRO 130 HB2 -0.68 0.02 -0.12 -0.04 2.28 1.46 3mffB1 PRO 130 HB3 -0.41 -0.19 0.01 -0.04 2.02 1.38 3mffB1 PRO 130 HG2 -1.57 0.03 -0.12 -0.04 2.03 0.33 3mffB1 PRO 130 HG3 -0.76 0.06 -0.44 -0.04 2.03 0.86 3mffB1 PRO 130 HD2 -2.37 0.11 0.08 -0.04 3.68 1.46 3mffB1 PRO 130 HD3 -1.40 0.13 0.14 -0.04 3.65 2.48 3mffB1 SER 131 H -0.13 0.14 0.22 -0.55 8.46 8.15 3mffB1 SER 131 HA -0.04 0.14 0.63 -0.75 4.49 4.47 3mffB1 SER 131 HB2 -0.04 0.16 0.17 -0.04 3.95 4.20 3mffB1 SER 131 HB3 -0.05 0.00 0.24 -0.04 3.93 4.08 3mffB1 GLU 132 H 0.01 0.24 0.20 -0.55 8.60 8.51 3mffB1 GLU 132 HA 0.04 0.11 0.53 -0.75 4.29 4.21 3mffB1 GLU 132 HB2 0.07 0.09 0.14 -0.04 2.09 2.35 3mffB1 GLU 132 HB3 0.04 -0.01 0.08 -0.04 1.99 2.05 3mffB1 GLU 132 HG2 0.06 0.04 0.00 -0.04 2.34 2.40 3mffB1 GLU 132 HG3 0.05 -0.03 -0.07 -0.04 2.34 2.24 3mffB1 ALA 133 H 0.00 0.08 -0.19 -0.55 8.40 7.74 3mffB1 ALA 133 HA 0.02 0.13 0.52 -0.75 4.34 4.26 3mffB1 ALA 133 HB3 -0.02 0.02 0.05 -0.04 1.41 1.43 3mffB1 GLU 134 H -0.01 0.07 -0.20 -0.55 8.60 7.91 3mffB1 GLU 134 HA 0.05 0.08 0.51 -0.75 4.29 4.18 3mffB1 GLU 134 HB2 -0.03 -0.05 0.14 -0.04 2.09 2.11 3mffB1 GLU 134 HB3 -0.05 0.12 0.19 -0.04 1.99 2.22 3mffB1 GLU 134 HG2 -0.00 0.08 -0.15 -0.04 2.34 2.23 3mffB1 GLU 134 HG3 0.00 -0.00 0.01 -0.04 2.34 2.32 3mffB1 ILE 135 H 0.00 0.39 -0.08 -0.55 8.25 8.02 3mffB1 ILE 135 HA 0.03 0.07 0.47 -0.75 4.18 3.99 3mffB1 ILE 135 HB 0.06 0.03 0.14 -0.04 1.89 2.08 3mffB1 ILE 135 HG12 0.07 -0.08 -0.19 -0.04 1.49 1.24 3mffB1 ILE 135 HG13 -0.04 0.01 -0.02 -0.04 1.21 1.12 3mffB1 ILE 135 HG23 0.10 -0.01 -0.13 -0.04 0.93 0.85 3mffB1 ILE 135 HD13 0.04 0.00 -0.19 -0.04 0.88 0.69 3mffB1 SER 136 H 0.05 0.55 -0.16 -0.55 8.46 8.36 3mffB1 SER 136 HA 0.05 0.03 0.40 -0.75 4.49 4.21 3mffB1 SER 136 HB2 0.05 -0.01 0.12 -0.04 3.95 4.06 3mffB1 SER 136 HB3 0.05 0.07 0.16 -0.04 3.93 4.17 3mffB1 HIS 137 H 0.13 0.31 -0.28 -0.55 8.41 8.03 3mffB1 HIS 137 HA 0.00 0.06 0.46 -0.75 4.63 4.40 3mffB1 HIS 137 HB2 -0.00 0.03 0.12 -0.04 3.26 3.37 3mffB1 HIS 137 HB3 -0.01 0.03 0.15 -0.04 3.20 3.33 3mffB1 HIS 137 HD2 -0.01 -0.02 -0.06 -0.04 6.97 6.82 3mffB1 HIS 137 HE1 -0.00 -0.02 0.02 -0.04 7.75 7.70 3mffB1 THR 138 H 0.04 0.33 -0.03 -0.55 8.28 8.06 3mffB1 THR 138 HA -0.13 0.23 0.98 -0.75 4.39 4.71 3mffB1 THR 138 HB -0.04 -0.04 0.07 -0.04 4.32 4.26 3mffB1 THR 138 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 3mffB1 GLN 139 H 0.01 0.47 0.12 -0.55 8.47 8.53 3mffB1 GLN 139 HA 0.03 0.11 0.39 -0.75 4.36 4.14 3mffB1 GLN 139 HB2 0.00 0.18 0.24 -0.04 2.15 2.53 3mffB1 GLN 139 HB3 0.02 -0.17 0.28 -0.04 2.02 2.12 3mffB1 GLN 139 HG2 -0.00 0.05 -0.26 -0.04 2.40 2.15 3mffB1 GLN 139 HG3 0.01 -0.04 -0.01 -0.04 2.39 2.30 3mffB1 GLN 139 HE21 0.03 -0.05 0.03 -0.04 6.97 6.94 3mffB1 GLN 139 HE22 0.01 0.09 -0.05 -0.04 7.69 7.70 3mffB1 LYS 140 H 0.00 0.23 -0.16 -0.55 8.42 7.94 3mffB1 LYS 140 HA 0.02 0.02 0.77 -0.75 4.32 4.38 3mffB1 LYS 140 HB2 -0.02 -0.02 -0.14 -0.04 1.87 1.65 3mffB1 LYS 140 HB3 -0.04 0.04 -0.03 -0.04 1.79 1.72 3mffB1 LYS 140 HG2 -0.01 -0.05 -0.07 -0.04 1.46 1.29 3mffB1 LYS 140 HG3 -0.01 0.09 -0.55 -0.04 1.46 0.95 3mffB1 LYS 140 HD2 -0.03 0.00 -0.11 -0.04 1.69 1.52 3mffB1 LYS 140 HD3 -0.03 -0.02 -0.12 -0.04 1.68 1.47 3mffB1 LYS 140 HE2 -0.02 -0.04 -0.06 -0.04 2.99 2.84 3mffB1 LYS 140 HE3 -0.02 0.07 -0.04 -0.04 2.99 2.96 3mffB1 ALA 141 H -0.04 0.70 0.14 -0.55 8.40 8.65 3mffB1 ALA 141 HA -0.14 0.07 0.77 -0.75 4.34 4.29 3mffB1 ALA 141 HB3 -0.15 0.01 -0.15 -0.04 1.41 1.08 3mffB1 THR 142 H -0.18 0.13 0.13 -0.55 8.28 7.81 3mffB1 THR 142 HA -0.21 0.26 0.93 -0.75 4.39 4.62 3mffB1 THR 142 HB -0.11 -0.07 0.11 -0.04 4.32 4.20 3mffB1 THR 142 HG23 -0.10 0.02 -0.23 -0.04 1.22 0.87 3mffB1 LEU 143 H -0.34 0.78 0.37 -0.55 8.37 8.63 3mffB1 LEU 143 HA -0.19 0.22 0.82 -0.75 4.35 4.45 3mffB1 LEU 143 HB2 -0.44 -0.06 0.07 -0.04 1.64 1.17 3mffB1 LEU 143 HB3 0.07 0.05 -0.01 -0.04 1.64 1.70 3mffB1 LEU 143 HG -0.64 -0.02 -0.05 -0.04 1.64 0.88 3mffB1 LEU 143 HD13 -0.54 0.01 -0.06 -0.04 0.93 0.30 3mffB1 LEU 143 HD23 -0.13 -0.01 -0.12 -0.04 0.89 0.59 3mffB1 VAL 144 H 0.16 0.44 0.26 -0.55 8.24 8.55 3mffB1 VAL 144 HA 0.25 0.34 1.19 -0.75 4.13 5.15 3mffB1 VAL 144 HB 0.09 -0.07 0.07 -0.04 2.12 2.17 3mffB1 VAL 144 HG13 0.05 0.00 -0.13 -0.04 0.97 0.85 3mffB1 VAL 144 HG23 0.00 0.00 -0.18 -0.04 0.95 0.73 3mffB1 CYS 145 H 0.44 0.71 0.36 -0.55 8.50 9.46 3mffB1 CYS 145 HA 0.18 0.28 1.01 -0.75 4.58 5.30 3mffB1 CYS 145 HB2 -0.61 -0.04 -0.02 -0.04 2.97 2.26 3mffB1 CYS 145 HB3 -0.08 -0.06 0.06 -0.04 2.97 2.85 3mffB1 LEU 146 H 0.21 0.62 0.30 -0.55 8.37 8.95 3mffB1 LEU 146 HA 0.11 0.23 1.04 -0.75 4.35 4.97 3mffB1 LEU 146 HB2 0.26 -0.05 0.11 -0.04 1.64 1.93 3mffB1 LEU 146 HB3 0.11 0.02 -0.08 -0.04 1.64 1.66 3mffB1 LEU 146 HG 0.05 -0.03 -0.17 -0.04 1.64 1.45 3mffB1 LEU 146 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.76 3mffB1 LEU 146 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 3mffB1 ALA 147 H 0.13 0.75 0.31 -0.55 8.40 9.04 3mffB1 ALA 147 HA 0.10 0.36 1.00 -0.75 4.34 5.04 3mffB1 ALA 147 HB3 0.07 -0.02 0.01 -0.04 1.41 1.44 3mffB1 THR 148 H 0.16 0.67 0.35 -0.55 8.28 8.91 3mffB1 THR 148 HA 0.09 0.19 1.16 -0.75 4.39 5.08 3mffB1 THR 148 HB 0.02 -0.02 0.03 -0.04 4.32 4.32 3mffB1 THR 148 HG23 0.07 -0.02 -0.28 -0.04 1.22 0.96 3mffB1 GLY 149 H -0.07 0.23 0.17 -0.55 8.43 8.21 3mffB1 GLY 149 HA2 -0.10 -0.06 0.27 -0.51 4.01 3.62 3mffB1 GLY 149 HA3 -0.03 0.05 0.28 -0.51 4.01 3.80 3mffB1 PHE 150 H -0.18 0.27 -0.13 -0.55 8.34 7.75 3mffB1 PHE 150 HA 0.06 0.38 0.50 -0.75 4.62 4.80 3mffB1 PHE 150 HB2 -0.02 0.15 -0.10 -0.04 3.15 3.14 3mffB1 PHE 150 HB3 -0.11 -0.07 -0.40 -0.04 3.06 2.44 3mffB1 PHE 150 HD2 0.08 0.13 -0.36 -0.04 7.28 7.09 3mffB1 PHE 150 HE2 0.03 0.00 -0.27 -0.04 7.38 7.10 3mffB1 PHE 150 HZ 0.09 -0.01 -0.35 -0.04 7.32 7.01 3mffB1 TYR 151 H 0.44 0.67 0.34 -0.55 8.29 9.19 3mffB1 TYR 151 HA 0.35 -0.07 0.40 -0.75 4.56 4.49 3mffB1 TYR 151 HB2 0.24 0.00 -0.08 -0.04 3.06 3.18 3mffB1 TYR 151 HB3 0.35 0.15 0.20 -0.04 2.98 3.65 3mffB1 TYR 151 HD2 0.24 0.10 -0.29 -0.04 7.15 7.17 3mffB1 TYR 151 HE2 0.15 -0.02 -0.09 -0.04 6.85 6.85 3mffB1 PRO 152 HA -0.91 0.14 0.30 -0.51 4.44 3.46 3mffB1 PRO 152 HB2 -1.03 0.00 0.02 -0.04 2.28 1.23 3mffB1 PRO 152 HB3 -0.78 0.02 0.07 -0.04 2.02 1.28 3mffB1 PRO 152 HG2 -0.58 0.07 0.02 -0.04 2.03 1.49 3mffB1 PRO 152 HG3 -0.30 -0.00 0.07 -0.04 2.03 1.75 3mffB1 PRO 152 HD2 0.05 0.21 0.20 -0.04 3.68 4.10 3mffB1 PRO 152 HD3 0.05 0.06 0.36 -0.04 3.65 4.07 3mffB1 ASP 153 H -0.54 0.17 0.01 -0.55 8.40 7.49 3mffB1 ASP 153 HA 0.13 0.13 0.31 -0.75 4.63 4.44 3mffB1 ASP 153 HB2 -0.30 0.01 0.15 -0.04 2.71 2.53 3mffB1 ASP 153 HB3 -2.06 0.01 -0.01 -0.04 2.70 0.60 3mffB1 HIS 154 H 0.04 0.52 -0.76 -0.55 8.41 7.67 3mffB1 HIS 154 HA -0.01 0.18 0.79 -0.75 4.63 4.83 3mffB1 HIS 154 HB2 -0.19 0.17 0.14 -0.04 3.26 3.35 3mffB1 HIS 154 HB3 -0.35 -0.06 0.06 -0.04 3.20 2.81 3mffB1 HIS 154 HD2 0.04 0.13 -0.49 -0.04 6.97 6.60 3mffB1 HIS 154 HE1 0.01 0.15 0.01 -0.04 7.75 7.88 3mffB1 VAL 155 H 0.04 0.34 0.09 -0.55 8.24 8.16 3mffB1 VAL 155 HA -0.08 0.37 1.07 -0.75 4.13 4.73 3mffB1 VAL 155 HB -0.23 -0.03 -0.13 -0.04 2.12 1.69 3mffB1 VAL 155 HG13 -0.58 -0.02 -0.30 -0.04 0.97 0.03 3mffB1 VAL 155 HG23 -0.17 -0.02 -0.22 -0.04 0.95 0.50 3mffB1 GLU 156 H -0.04 0.56 0.25 -0.55 8.60 8.83 3mffB1 GLU 156 HA 0.07 0.18 0.79 -0.75 4.29 4.58 3mffB1 GLU 156 HB2 0.12 -0.09 0.12 -0.04 2.09 2.19 3mffB1 GLU 156 HB3 0.12 0.02 -0.03 -0.04 1.99 2.06 3mffB1 GLU 156 HG2 0.18 0.06 0.03 -0.04 2.34 2.56 3mffB1 GLU 156 HG3 0.19 0.02 -0.43 -0.04 2.34 2.09 3mffB1 LEU 157 H 0.05 0.20 0.08 -0.55 8.37 8.15 3mffB1 LEU 157 HA -0.04 0.33 1.03 -0.75 4.35 4.92 3mffB1 LEU 157 HB2 -0.03 -0.02 -0.08 -0.04 1.64 1.46 3mffB1 LEU 157 HB3 0.02 -0.01 0.02 -0.04 1.64 1.64 3mffB1 LEU 157 HG -0.19 0.09 -0.12 -0.04 1.64 1.37 3mffB1 LEU 157 HD13 -0.05 -0.02 -0.25 -0.04 0.93 0.57 3mffB1 LEU 157 HD23 -0.24 -0.01 -0.37 -0.04 0.89 0.23 3mffB1 SER 158 H 0.00 0.73 0.42 -0.55 8.46 9.06 3mffB1 SER 158 HA 0.07 0.16 0.71 -0.75 4.49 4.68 3mffB1 SER 158 HB2 -0.05 0.01 0.10 -0.04 3.95 3.97 3mffB1 SER 158 HB3 0.12 0.07 -0.13 -0.04 3.93 3.94 3mffB1 TRP 159 H 0.12 0.26 0.22 -0.55 7.97 8.03 3mffB1 TRP 159 HA 0.17 0.30 1.10 -0.75 4.62 5.44 3mffB1 TRP 159 HB2 -0.09 0.06 0.07 -0.04 3.23 3.24 3mffB1 TRP 159 HB3 0.02 -0.01 -0.11 -0.04 3.23 3.09 3mffB1 TRP 159 HD1 -0.00 0.03 -0.16 -0.04 7.22 7.05 3mffB1 TRP 159 HE1 0.03 -0.04 -0.35 -0.04 10.20 9.80 3mffB1 TRP 159 HE3 0.16 0.00 -0.32 -0.04 7.59 7.39 3mffB1 TRP 159 HZ2 0.04 0.06 -0.36 -0.04 7.44 7.15 3mffB1 TRP 159 HZ3 0.12 0.01 -0.26 -0.04 7.13 6.96 3mffB1 TRP 159 HH2 0.05 -0.00 -0.50 -0.04 7.19 6.69 3mffB1 TRP 160 H 0.50 0.70 0.31 -0.55 7.97 8.93 3mffB1 TRP 160 HA 0.02 0.27 0.75 -0.75 4.62 4.91 3mffB1 TRP 160 HB2 0.01 -0.01 0.06 -0.04 3.23 3.25 3mffB1 TRP 160 HB3 -0.02 -0.07 -0.24 -0.04 3.23 2.85 3mffB1 TRP 160 HD1 -0.02 0.10 -0.43 -0.04 7.22 6.83 3mffB1 TRP 160 HE1 -0.02 0.00 -0.20 -0.04 10.20 9.93 3mffB1 TRP 160 HE3 -0.01 -0.00 -0.60 -0.04 7.59 6.93 3mffB1 TRP 160 HZ2 0.01 0.02 -0.08 -0.04 7.44 7.34 3mffB1 TRP 160 HZ3 0.00 0.10 -0.03 -0.04 7.13 7.17 3mffB1 TRP 160 HH2 0.01 0.01 -0.04 -0.04 7.19 7.14 3mffB1 VAL 161 H -0.01 0.82 0.23 -0.55 8.24 8.73 3mffB1 VAL 161 HA -0.17 0.31 1.22 -0.75 4.13 4.74 3mffB1 VAL 161 HB -0.04 0.02 0.11 -0.04 2.12 2.17 3mffB1 VAL 161 HG13 -0.07 0.01 -0.07 -0.04 0.97 0.80 3mffB1 VAL 161 HG23 0.15 -0.01 -0.18 -0.04 0.95 0.86 3mffB1 ASN 162 H -0.72 0.54 0.27 -0.55 8.53 8.08 3mffB1 ASN 162 HA -0.80 0.04 0.37 -0.75 4.76 3.62 3mffB1 ASN 162 HB2 -0.09 0.15 -0.04 -0.04 2.88 2.86 3mffB1 ASN 162 HB3 -0.08 0.02 0.23 -0.04 2.79 2.91 3mffB1 ASN 162 HD21 -0.18 -0.02 -0.02 -0.04 7.03 6.77 3mffB1 ASN 162 HD22 0.02 0.02 -0.04 -0.04 7.74 7.70 3mffB1 GLY 163 H -0.13 0.06 -0.35 -0.55 8.43 7.46 3mffB1 GLY 163 HA2 0.16 -0.02 0.17 -0.51 4.01 3.82 3mffB1 GLY 163 HA3 0.11 0.12 0.43 -0.51 4.01 4.16 3mffB1 LYS 164 H 0.07 0.34 -0.53 -0.55 8.42 7.75 3mffB1 LYS 164 HA 0.14 0.15 0.94 -0.75 4.32 4.79 3mffB1 LYS 164 HB2 -0.03 0.08 0.03 -0.04 1.87 1.92 3mffB1 LYS 164 HB3 -0.05 0.03 0.01 -0.04 1.79 1.73 3mffB1 LYS 164 HG2 0.06 0.02 -0.10 -0.04 1.46 1.40 3mffB1 LYS 164 HG3 0.05 0.07 -0.36 -0.04 1.46 1.18 3mffB1 LYS 164 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 3mffB1 LYS 164 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 3mffB1 LYS 164 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 3mffB1 LYS 164 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 3mffB1 GLU 165 H -0.63 0.12 0.13 -0.55 8.60 7.68 3mffB1 GLU 165 HA -1.18 0.23 0.77 -0.75 4.29 3.35 3mffB1 GLU 165 HB2 -2.15 -0.03 0.09 -0.04 2.09 -0.04 3mffB1 GLU 165 HB3 -0.67 -0.04 0.09 -0.04 1.99 1.33 3mffB1 GLU 165 HG2 -0.82 0.09 -0.02 -0.04 2.34 1.55 3mffB1 GLU 165 HG3 -1.11 0.07 0.10 -0.04 2.34 1.35 3mffB1 VAL 166 H -0.44 0.57 0.38 -0.55 8.24 8.20 3mffB1 VAL 166 HA -0.24 0.14 0.97 -0.75 4.13 4.26 3mffB1 VAL 166 HB -0.14 -0.03 0.06 -0.04 2.12 1.97 3mffB1 VAL 166 HG13 -0.12 0.03 -0.09 -0.04 0.97 0.75 3mffB1 VAL 166 HG23 -0.09 0.01 -0.18 -0.04 0.95 0.66 3mffB1 HIS 167 H -0.05 -0.07 0.24 -0.55 8.41 7.98 3mffB1 HIS 167 HA -0.03 0.22 0.91 -0.75 4.63 4.99 3mffB1 HIS 167 HB2 -0.05 -0.04 0.07 -0.04 3.26 3.20 3mffB1 HIS 167 HB3 -0.03 0.04 0.07 -0.04 3.20 3.23 3mffB1 HIS 167 HD2 -0.08 0.00 -0.11 -0.04 6.97 6.74 3mffB1 HIS 167 HE1 -0.04 0.02 -0.04 -0.04 7.75 7.65 3mffB1 SER 168 H -0.00 -0.09 0.21 -0.55 8.46 8.03 3mffB1 SER 168 HA -0.02 0.06 0.58 -0.75 4.49 4.36 3mffB1 SER 168 HB2 -0.03 0.00 0.19 -0.04 3.95 4.06 3mffB1 SER 168 HB3 -0.08 0.01 0.16 -0.04 3.93 3.97 3mffB1 GLY 169 H -0.05 0.15 0.24 -0.55 8.43 8.22 3mffB1 GLY 169 HA2 -0.09 -0.01 0.35 -0.51 4.01 3.75 3mffB1 GLY 169 HA3 -0.13 0.22 0.52 -0.51 4.01 4.11 3mffB1 VAL 170 H -0.06 0.39 -0.29 -0.55 8.24 7.74 3mffB1 VAL 170 HA -0.18 0.27 0.90 -0.75 4.13 4.36 3mffB1 VAL 170 HB 0.03 0.13 0.13 -0.04 2.12 2.37 3mffB1 VAL 170 HG13 0.23 -0.03 -0.12 -0.04 0.97 1.01 3mffB1 VAL 170 HG23 -0.18 0.02 -0.25 -0.04 0.95 0.51 3mffB1 SER 171 H 0.01 0.61 0.28 -0.55 8.46 8.82 3mffB1 SER 171 HA 0.05 0.12 0.59 -0.75 4.49 4.50 3mffB1 SER 171 HB2 0.00 0.02 -0.07 -0.04 3.95 3.86 3mffB1 SER 171 HB3 0.02 -0.07 0.12 -0.04 3.93 3.96 3mffB1 THR 172 H 0.10 0.22 0.11 -0.55 8.28 8.16 3mffB1 THR 172 HA 0.15 0.07 1.01 -0.75 4.39 4.86 3mffB1 THR 172 HB 0.12 0.03 0.07 -0.04 4.32 4.49 3mffB1 THR 172 HG23 0.11 0.09 -0.07 -0.04 1.22 1.30 3mffB1 ASP 173 H 0.10 0.58 0.35 -0.55 8.40 8.88 3mffB1 ASP 173 HA 0.07 0.02 0.43 -0.75 4.63 4.40 3mffB1 ASP 173 HB2 0.10 -0.05 0.18 -0.04 2.71 2.90 3mffB1 ASP 173 HB3 0.08 0.08 0.07 -0.04 2.70 2.89 3mffB1 PRO 174 HA 0.06 0.08 0.44 -0.51 4.44 4.51 3mffB1 PRO 174 HB2 0.05 0.01 0.09 -0.04 2.28 2.39 3mffB1 PRO 174 HB3 0.04 0.01 0.12 -0.04 2.02 2.15 3mffB1 PRO 174 HG2 0.04 -0.00 0.11 -0.04 2.03 2.14 3mffB1 PRO 174 HG3 0.04 0.04 0.13 -0.04 2.03 2.20 3mffB1 PRO 174 HD2 0.05 0.07 0.23 -0.04 3.68 3.99 3mffB1 PRO 174 HD3 0.05 0.10 0.24 -0.04 3.65 4.00 3mffB1 GLN 175 H 0.08 0.14 -0.11 -0.55 8.47 8.04 3mffB1 GLN 175 HA 0.10 0.23 0.82 -0.75 4.36 4.75 3mffB1 GLN 175 HB2 0.08 -0.09 -0.04 -0.04 2.15 2.06 3mffB1 GLN 175 HB3 0.09 0.12 0.03 -0.04 2.02 2.22 3mffB1 GLN 175 HG2 0.06 -0.10 -0.53 -0.04 2.40 1.80 3mffB1 GLN 175 HG3 0.07 -0.06 -0.08 -0.04 2.39 2.28 3mffB1 GLN 175 HE21 0.07 -0.00 0.02 -0.04 6.97 7.01 3mffB1 GLN 175 HE22 0.06 -0.07 -0.02 -0.04 7.69 7.61 3mffB1 PRO 176 HA 0.20 0.16 0.73 -0.51 4.44 5.02 3mffB1 PRO 176 HB2 0.04 -0.03 -0.00 -0.04 2.28 2.25 3mffB1 PRO 176 HB3 0.35 0.01 -0.06 -0.04 2.02 2.27 3mffB1 PRO 176 HG2 0.24 0.12 0.03 -0.04 2.03 2.37 3mffB1 PRO 176 HG3 0.29 -0.01 -0.03 -0.04 2.03 2.23 3mffB1 PRO 176 HD2 0.10 0.11 0.23 -0.04 3.68 4.08 3mffB1 PRO 176 HD3 0.13 0.17 0.19 -0.04 3.65 4.10 3mffB1 LEU 177 H 0.15 0.57 0.40 -0.55 8.37 8.94 3mffB1 LEU 177 HA 0.15 0.16 0.93 -0.75 4.35 4.84 3mffB1 LEU 177 HB2 0.04 -0.05 0.08 -0.04 1.64 1.67 3mffB1 LEU 177 HB3 0.03 0.04 0.05 -0.04 1.64 1.71 3mffB1 LEU 177 HG 0.08 0.09 -0.02 -0.04 1.64 1.76 3mffB1 LEU 177 HD13 0.04 -0.03 0.00 -0.04 0.93 0.90 3mffB1 LEU 177 HD23 0.07 0.02 -0.07 -0.04 0.89 0.87 3mffB1 LYS 178 H -0.02 0.13 0.12 -0.55 8.42 8.10 3mffB1 LYS 178 HA -0.61 0.22 0.43 -0.75 4.32 3.61 3mffB1 LYS 178 HB2 -0.12 -0.05 0.03 -0.04 1.87 1.70 3mffB1 LYS 178 HB3 -0.23 -0.14 -0.25 -0.04 1.79 1.13 3mffB1 LYS 178 HG2 -0.78 0.12 -0.10 -0.04 1.46 0.66 3mffB1 LYS 178 HG3 -0.13 -0.02 0.01 -0.04 1.46 1.29 3mffB1 LYS 178 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.58 3mffB1 LYS 178 HD3 -0.12 0.06 -0.07 -0.04 1.68 1.51 3mffB1 LYS 178 HE2 0.02 0.09 0.00 -0.04 2.99 3.06 3mffB1 LYS 178 HE3 0.11 -0.05 0.01 -0.04 2.99 3.01 3mffB1 GLU 179 H -0.26 0.78 0.32 -0.55 8.60 8.89 3mffB1 GLU 179 HA -0.09 0.10 0.62 -0.75 4.29 4.16 3mffB1 GLU 179 HB2 -0.14 -0.03 0.02 -0.04 2.09 1.89 3mffB1 GLU 179 HB3 -0.09 -0.03 0.03 -0.04 1.99 1.85 3mffB1 GLU 179 HG2 -0.09 0.00 -0.10 -0.04 2.34 2.11 3mffB1 GLU 179 HG3 -0.17 0.12 -0.22 -0.04 2.34 2.02 3mffB1 GLN 180 H -0.15 0.13 -0.13 -0.55 8.47 7.76 3mffB1 GLN 180 HA -0.06 0.23 0.67 -0.75 4.36 4.45 3mffB1 GLN 180 HB2 -0.09 -0.05 0.16 -0.04 2.15 2.13 3mffB1 GLN 180 HB3 -0.06 -0.05 0.09 -0.04 2.02 1.96 3mffB1 GLN 180 HG2 -0.06 0.07 0.00 -0.04 2.40 2.37 3mffB1 GLN 180 HG3 -0.08 -0.01 -0.51 -0.04 2.39 1.74 3mffB1 GLN 180 HE21 -0.05 -0.00 -0.03 -0.04 6.97 6.85 3mffB1 GLN 180 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.61 3mffB1 PRO 181 HA -0.06 0.09 0.26 -0.51 4.44 4.22 3mffB1 PRO 181 HB2 -0.02 0.01 -0.01 -0.04 2.28 2.21 3mffB1 PRO 181 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 3mffB1 PRO 181 HG2 -0.02 0.04 0.01 -0.04 2.03 2.01 3mffB1 PRO 181 HG3 -0.04 0.11 0.01 -0.04 2.03 2.07 3mffB1 PRO 181 HD2 -0.04 0.08 0.04 -0.04 3.68 3.71 3mffB1 PRO 181 HD3 -0.06 0.28 -0.41 -0.04 3.65 3.42 3mffB1 ALA 182 H -0.03 0.03 -0.58 -0.55 8.40 7.27 3mffB1 ALA 182 HA -0.01 0.15 0.50 -0.75 4.34 4.22 3mffB1 ALA 182 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 3mffB1 LEU 183 H -0.04 0.60 -0.19 -0.55 8.37 8.20 3mffB1 LEU 183 HA -0.02 0.13 0.95 -0.75 4.35 4.66 3mffB1 LEU 183 HB2 -0.06 0.13 0.14 -0.04 1.64 1.81 3mffB1 LEU 183 HB3 -0.05 -0.14 -0.05 -0.04 1.64 1.37 3mffB1 LEU 183 HG -0.03 0.02 -0.02 -0.04 1.64 1.57 3mffB1 LEU 183 HD13 -0.03 0.00 -0.20 -0.04 0.93 0.66 3mffB1 LEU 183 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.75 3mffB1 ASN 184 H 0.00 0.15 0.14 -0.55 8.53 8.28 3mffB1 ASN 184 HA 0.05 0.15 0.44 -0.75 4.76 4.64 3mffB1 ASN 184 HB2 0.03 0.03 0.14 -0.04 2.88 3.04 3mffB1 ASN 184 HB3 0.02 -0.07 0.15 -0.04 2.79 2.85 3mffB1 ASN 184 HD21 0.08 0.01 0.01 -0.04 7.03 7.09 3mffB1 ASN 184 HD22 0.05 -0.06 -0.00 -0.04 7.74 7.68 3mffB1 ASP 185 H -0.02 0.00 -0.24 -0.55 8.40 7.60 3mffB1 ASP 185 HA -0.04 0.22 0.54 -0.75 4.63 4.61 3mffB1 ASP 185 HB2 -0.08 -0.06 0.03 -0.04 2.71 2.56 3mffB1 ASP 185 HB3 -0.25 0.07 0.14 -0.04 2.70 2.62 3mffB1 SER 186 H -0.05 0.33 -0.56 -0.55 8.46 7.64 3mffB1 SER 186 HA -0.12 -0.08 0.38 -0.75 4.49 3.92 3mffB1 SER 186 HB2 -0.12 0.10 0.15 -0.04 3.95 4.04 3mffB1 SER 186 HB3 -0.21 0.10 0.01 -0.04 3.93 3.79 3mffB1 ARG 187 H -0.15 -0.02 0.16 -0.55 8.46 7.90 3mffB1 ARG 187 HA 0.14 0.32 0.62 -0.75 4.34 4.67 3mffB1 ARG 187 HB2 -0.15 -0.15 -0.00 -0.04 1.90 1.56 3mffB1 ARG 187 HB3 -0.07 -0.04 -0.27 -0.04 1.80 1.37 3mffB1 ARG 187 HG2 0.05 0.15 -0.17 -0.04 1.67 1.66 3mffB1 ARG 187 HG3 -0.17 -0.11 -0.02 -0.04 1.67 1.33 3mffB1 ARG 187 HD2 -0.22 -0.12 -0.09 -0.04 3.22 2.74 3mffB1 ARG 187 HD3 -0.25 0.15 -0.08 -0.04 3.22 2.99 3mffB1 TYR 188 H -0.20 0.52 0.20 -0.55 8.29 8.27 3mffB1 TYR 188 HA -0.23 0.20 0.89 -0.75 4.56 4.67 3mffB1 TYR 188 HB2 -1.13 0.09 -0.09 -0.04 3.06 1.89 3mffB1 TYR 188 HB3 -0.54 -0.00 -0.14 -0.04 2.98 2.26 3mffB1 TYR 188 HD2 -0.01 0.09 -0.37 -0.04 7.15 6.82 3mffB1 TYR 188 HE2 0.08 0.02 -0.09 -0.04 6.85 6.82 3mffB1 SER 189 H -0.06 0.62 0.37 -0.55 8.46 8.85 3mffB1 SER 189 HA 0.02 0.33 1.05 -0.75 4.49 5.13 3mffB1 SER 189 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 3mffB1 SER 189 HB3 0.05 0.00 0.07 -0.04 3.93 4.01 3mffB1 LEU 190 H 0.24 0.67 0.40 -0.55 8.37 9.13 3mffB1 LEU 190 HA 0.16 0.10 0.70 -0.75 4.35 4.55 3mffB1 LEU 190 HB2 0.39 0.04 -0.17 -0.04 1.64 1.87 3mffB1 LEU 190 HB3 0.26 -0.05 -0.01 -0.04 1.64 1.81 3mffB1 LEU 190 HG 0.13 0.04 -0.16 -0.04 1.64 1.60 3mffB1 LEU 190 HD13 0.15 0.06 -0.18 -0.04 0.93 0.92 3mffB1 LEU 190 HD23 0.08 -0.00 -0.15 -0.04 0.89 0.77 3mffB1 SER 191 H 0.10 0.18 0.23 -0.55 8.46 8.43 3mffB1 SER 191 HA 0.10 0.36 1.21 -0.75 4.49 5.41 3mffB1 SER 191 HB2 0.07 0.08 0.18 -0.04 3.95 4.23 3mffB1 SER 191 HB3 0.06 -0.05 -0.02 -0.04 3.93 3.88 3mffB1 SER 192 H 0.18 0.57 0.43 -0.55 8.46 9.09 3mffB1 SER 192 HA 0.19 0.19 0.96 -0.75 4.49 5.08 3mffB1 SER 192 HB2 0.19 0.03 -0.23 -0.04 3.95 3.90 3mffB1 SER 192 HB3 0.33 -0.08 -0.08 -0.04 3.93 4.07 3mffB1 ARG 193 H 0.18 0.64 0.33 -0.55 8.46 9.06 3mffB1 ARG 193 HA 0.12 0.33 1.21 -0.75 4.34 5.24 3mffB1 ARG 193 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.96 3mffB1 ARG 193 HB3 -0.07 -0.01 -0.08 -0.04 1.80 1.60 3mffB1 ARG 193 HG2 -0.01 -0.03 -0.08 -0.04 1.67 1.51 3mffB1 ARG 193 HG3 0.05 -0.01 -0.21 -0.04 1.67 1.47 3mffB1 ARG 193 HD2 0.03 0.09 0.02 -0.04 3.22 3.31 3mffB1 ARG 193 HD3 0.00 -0.03 -0.06 -0.04 3.22 3.10 3mffB1 LEU 194 H -0.44 0.65 0.27 -0.55 8.37 8.31 3mffB1 LEU 194 HA -0.53 0.33 0.92 -0.75 4.35 4.32 3mffB1 LEU 194 HB2 -2.29 -0.01 -0.14 -0.04 1.64 -0.84 3mffB1 LEU 194 HB3 -1.78 -0.06 0.02 -0.04 1.64 -0.22 3mffB1 LEU 194 HG -0.44 -0.03 -0.49 -0.04 1.64 0.64 3mffB1 LEU 194 HD13 -0.36 0.02 -0.21 -0.04 0.93 0.34 3mffB1 LEU 194 HD23 -0.24 -0.03 -0.18 -0.04 0.89 0.40 3mffB1 ARG 195 H -0.24 0.68 0.25 -0.55 8.46 8.59 3mffB1 ARG 195 HA -0.20 0.29 1.18 -0.75 4.34 4.86 3mffB1 ARG 195 HB2 -0.13 -0.04 -0.05 -0.04 1.90 1.64 3mffB1 ARG 195 HB3 -0.11 -0.00 0.10 -0.04 1.80 1.74 3mffB1 ARG 195 HG2 -0.08 0.04 -0.21 -0.04 1.67 1.37 3mffB1 ARG 195 HG3 -0.10 -0.04 -0.26 -0.04 1.67 1.23 3mffB1 ARG 195 HD2 -0.05 -0.04 -0.17 -0.04 3.22 2.91 3mffB1 ARG 195 HD3 -0.07 -0.01 -0.13 -0.04 3.22 2.97 3mffB1 VAL 196 H -0.10 0.59 0.35 -0.55 8.24 8.53 3mffB1 VAL 196 HA -0.11 0.16 0.77 -0.75 4.13 4.20 3mffB1 VAL 196 HB 0.05 -0.13 0.14 -0.04 2.12 2.13 3mffB1 VAL 196 HG13 0.03 0.01 -0.22 -0.04 0.97 0.75 3mffB1 VAL 196 HG23 0.20 0.07 -0.08 -0.04 0.95 1.10 3mffB1 SER 197 H 0.03 0.10 0.16 -0.55 8.46 8.20 3mffB1 SER 197 HA 0.04 0.27 0.85 -0.75 4.49 4.90 3mffB1 SER 197 HB2 0.07 0.12 0.25 -0.04 3.95 4.34 3mffB1 SER 197 HB3 0.04 0.08 0.18 -0.04 3.93 4.18 3mffB1 ALA 198 H 0.08 0.69 0.16 -0.55 8.40 8.78 3mffB1 ALA 198 HA 0.18 0.07 0.30 -0.75 4.34 4.13 3mffB1 ALA 198 HB3 0.09 0.01 -0.05 -0.04 1.41 1.42 3mffB1 THR 199 H 0.12 0.11 -0.10 -0.55 8.28 7.86 3mffB1 THR 199 HA 0.09 0.15 0.34 -0.75 4.39 4.22 3mffB1 THR 199 HB 0.07 0.05 -0.01 -0.04 4.32 4.39 3mffB1 THR 199 HG23 0.06 0.02 0.01 -0.04 1.22 1.27 3mffB1 PHE 200 H 0.29 -0.00 -0.33 -0.55 8.34 7.75 3mffB1 PHE 200 HA 0.09 0.10 0.46 -0.75 4.62 4.52 3mffB1 PHE 200 HB2 0.09 -0.08 0.10 -0.04 3.15 3.22 3mffB1 PHE 200 HB3 0.17 0.05 0.07 -0.04 3.06 3.31 3mffB1 PHE 200 HD2 0.27 0.01 -0.12 -0.04 7.28 7.40 3mffB1 PHE 200 HE2 -0.03 0.01 -0.05 -0.04 7.38 7.27 3mffB1 PHE 200 HZ -0.09 0.03 -0.04 -0.04 7.32 7.17 3mffB1 TRP 201 H 0.44 0.43 -0.20 -0.55 7.97 8.09 3mffB1 TRP 201 HA 0.19 0.05 0.42 -0.75 4.62 4.53 3mffB1 TRP 201 HB2 -0.06 -0.04 -0.00 -0.04 3.23 3.09 3mffB1 TRP 201 HB3 0.03 0.06 0.04 -0.04 3.23 3.33 3mffB1 TRP 201 HD1 0.02 0.02 -0.15 -0.04 7.22 7.07 3mffB1 TRP 201 HE1 0.02 0.01 -0.06 -0.04 10.20 10.13 3mffB1 TRP 201 HE3 -0.76 -0.01 -0.09 -0.04 7.59 6.69 3mffB1 TRP 201 HZ2 0.05 -0.01 -0.02 -0.04 7.44 7.41 3mffB1 TRP 201 HZ3 -0.22 -0.02 -0.29 -0.04 7.13 6.56 3mffB1 TRP 201 HH2 0.07 -0.02 -0.11 -0.04 7.19 7.09 3mffB1 GLN 202 H 0.11 0.38 -0.34 -0.55 8.47 8.07 3mffB1 GLN 202 HA -0.29 0.23 0.33 -0.75 4.36 3.88 3mffB1 GLN 202 HB2 0.04 -0.03 0.10 -0.04 2.15 2.22 3mffB1 GLN 202 HB3 -0.01 -0.08 0.11 -0.04 2.02 2.00 3mffB1 GLN 202 HG2 0.06 0.09 0.09 -0.04 2.40 2.60 3mffB1 GLN 202 HG3 0.19 -0.05 -0.01 -0.04 2.39 2.48 3mffB1 GLN 202 HE21 0.10 -0.05 -0.07 -0.04 6.97 6.90 3mffB1 GLN 202 HE22 0.16 -0.01 -0.04 -0.04 7.69 7.77 3mffB1 ASN 203 H -0.15 0.38 -0.73 -0.55 8.53 7.48 3mffB1 ASN 203 HA -0.09 0.13 0.61 -0.75 4.76 4.65 3mffB1 ASN 203 HB2 -0.11 0.09 0.02 -0.04 2.88 2.84 3mffB1 ASN 203 HB3 -0.26 0.12 0.19 -0.04 2.79 2.80 3mffB1 ASN 203 HD21 -0.09 -0.01 -0.03 -0.04 7.03 6.86 3mffB1 ASN 203 HD22 -0.16 0.02 -0.01 -0.04 7.74 7.55 3mffB1 PRO 204 HA -0.03 0.32 0.15 -0.51 4.44 4.37 3mffB1 PRO 204 HB2 -0.02 0.02 0.04 -0.04 2.28 2.27 3mffB1 PRO 204 HB3 -0.05 -0.01 0.05 -0.04 2.02 1.97 3mffB1 PRO 204 HG2 -0.03 0.01 0.01 -0.04 2.03 1.98 3mffB1 PRO 204 HG3 -0.04 0.00 0.06 -0.04 2.03 2.01 3mffB1 PRO 204 HD2 -0.05 0.03 0.20 -0.04 3.68 3.82 3mffB1 PRO 204 HD3 -0.07 0.29 0.19 -0.04 3.65 4.02 3mffB1 ARG 205 H -0.02 0.02 -0.46 -0.55 8.46 7.45 3mffB1 ARG 205 HA 0.18 0.10 0.57 -0.75 4.34 4.43 3mffB1 ARG 205 HB2 -0.04 -0.01 -0.05 -0.04 1.90 1.76 3mffB1 ARG 205 HB3 0.04 -0.00 0.02 -0.04 1.80 1.82 3mffB1 ARG 205 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 3mffB1 ARG 205 HG3 0.00 -0.00 -0.01 -0.04 1.67 1.62 3mffB1 ARG 205 HD2 0.06 0.05 -0.00 -0.04 3.22 3.29 3mffB1 ARG 205 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.09 3mffB1 ASN 206 H -0.10 0.47 -0.14 -0.55 8.53 8.21 3mffB1 ASN 206 HA -0.29 0.04 0.60 -0.75 4.76 4.36 3mffB1 ASN 206 HB2 -0.30 0.21 0.17 -0.04 2.88 2.91 3mffB1 ASN 206 HB3 -0.77 -0.05 -0.01 -0.04 2.79 1.91 3mffB1 ASN 206 HD21 -1.10 -0.12 0.06 -0.04 7.03 5.84 3mffB1 ASN 206 HD22 -0.89 0.59 0.21 -0.04 7.74 7.60 3mffB1 HIS 207 H -0.69 0.12 0.29 -0.55 8.41 7.58 3mffB1 HIS 207 HA -0.66 0.31 0.98 -0.75 4.63 4.50 3mffB1 HIS 207 HB2 -1.48 0.01 0.02 -0.04 3.26 1.77 3mffB1 HIS 207 HB3 -3.03 0.11 -0.12 -0.04 3.20 0.11 3mffB1 HIS 207 HD2 -0.51 0.22 0.04 -0.04 6.97 6.68 3mffB1 HIS 207 HE1 -0.06 0.02 -0.11 -0.04 7.75 7.55 3mffB1 PHE 208 H 0.04 0.61 0.29 -0.55 8.34 8.73 3mffB1 PHE 208 HA 0.14 0.17 0.88 -0.75 4.62 5.05 3mffB1 PHE 208 HB2 0.30 -0.03 0.14 -0.04 3.15 3.52 3mffB1 PHE 208 HB3 0.34 -0.00 -0.07 -0.04 3.06 3.29 3mffB1 PHE 208 HD2 0.19 0.11 -0.17 -0.04 7.28 7.37 3mffB1 PHE 208 HE2 0.22 0.03 -0.17 -0.04 7.38 7.42 3mffB1 PHE 208 HZ 0.29 0.08 -0.27 -0.04 7.32 7.37 3mffB1 ARG 209 H 0.30 0.75 0.36 -0.55 8.46 9.31 3mffB1 ARG 209 HA 0.14 0.30 1.14 -0.75 4.34 5.16 3mffB1 ARG 209 HB2 0.10 -0.05 -0.09 -0.04 1.90 1.81 3mffB1 ARG 209 HB3 0.18 -0.06 0.10 -0.04 1.80 1.98 3mffB1 ARG 209 HG2 -0.03 -0.01 -0.41 -0.04 1.67 1.17 3mffB1 ARG 209 HG3 0.00 0.07 -0.23 -0.04 1.67 1.47 3mffB1 ARG 209 HD2 -0.10 0.00 -0.18 -0.04 3.22 2.91 3mffB1 ARG 209 HD3 -0.01 -0.02 -0.15 -0.04 3.22 3.01 3mffB1 CYS 210 H -0.11 0.48 0.28 -0.55 8.50 8.60 3mffB1 CYS 210 HA -0.49 0.26 1.17 -0.75 4.58 4.77 3mffB1 CYS 210 HB2 -1.16 0.05 -0.01 -0.04 2.97 1.81 3mffB1 CYS 210 HB3 -1.97 -0.05 -0.01 -0.04 2.97 0.90 3mffB1 GLN 211 H -0.11 0.94 0.35 -0.55 8.47 9.10 3mffB1 GLN 211 HA -0.11 0.14 0.77 -0.75 4.36 4.41 3mffB1 GLN 211 HB2 -0.16 -0.03 -0.17 -0.04 2.15 1.76 3mffB1 GLN 211 HB3 0.22 0.00 0.05 -0.04 2.02 2.25 3mffB1 GLN 211 HG2 -0.03 -0.03 -0.36 -0.04 2.40 1.95 3mffB1 GLN 211 HG3 -0.14 -0.00 -0.18 -0.04 2.39 2.02 3mffB1 GLN 211 HE21 0.10 0.00 -0.10 -0.04 6.97 6.93 3mffB1 GLN 211 HE22 0.14 0.00 -0.13 -0.04 7.69 7.66 3mffB1 VAL 212 H -0.11 0.83 0.24 -0.55 8.24 8.66 3mffB1 VAL 212 HA -0.08 0.31 0.84 -0.75 4.13 4.45 3mffB1 VAL 212 HB -0.12 -0.01 -0.03 -0.04 2.12 1.93 3mffB1 VAL 212 HG13 -0.12 0.01 -0.24 -0.04 0.97 0.58 3mffB1 VAL 212 HG23 -0.23 0.01 -0.20 -0.04 0.95 0.49 3mffB1 GLN 213 H -0.06 0.46 0.14 -0.55 8.47 8.46 3mffB1 GLN 213 HA -0.17 0.14 0.87 -0.75 4.36 4.43 3mffB1 GLN 213 HB2 -0.08 -0.04 0.08 -0.04 2.15 2.07 3mffB1 GLN 213 HB3 -0.08 -0.02 0.19 -0.04 2.02 2.07 3mffB1 GLN 213 HG2 -0.26 -0.04 -0.10 -0.04 2.40 1.97 3mffB1 GLN 213 HG3 -1.00 0.06 -0.36 -0.04 2.39 1.04 3mffB1 GLN 213 HE21 -0.24 -0.10 -0.21 -0.04 6.97 6.38 3mffB1 GLN 213 HE22 -0.57 0.24 -0.07 -0.04 7.69 7.25 3mffB1 PHE 214 H -0.14 0.76 0.41 -0.55 8.34 8.81 3mffB1 PHE 214 HA -0.28 0.24 0.92 -0.75 4.62 4.76 3mffB1 PHE 214 HB2 -0.21 -0.03 -0.01 -0.04 3.15 2.85 3mffB1 PHE 214 HB3 -0.19 0.03 0.15 -0.04 3.06 3.00 3mffB1 PHE 214 HD2 -0.14 0.01 -0.15 -0.04 7.28 6.97 3mffB1 PHE 214 HE2 0.01 0.06 -0.29 -0.04 7.38 7.12 3mffB1 PHE 214 HZ 0.05 0.07 -0.15 -0.04 7.32 7.24 3mffB1 TYR 215 H -0.51 0.70 0.22 -0.55 8.29 8.14 3mffB1 TYR 215 HA -0.37 -0.02 0.86 -0.75 4.56 4.28 3mffB1 TYR 215 HB2 -0.49 0.04 0.12 -0.04 3.06 2.70 3mffB1 TYR 215 HB3 -0.24 -0.02 -0.02 -0.04 2.98 2.66 3mffB1 TYR 215 HD2 -0.45 0.08 -0.19 -0.04 7.15 6.55 3mffB1 TYR 215 HE2 -0.16 -0.01 -0.15 -0.04 6.85 6.49 3mffB1 GLY 216 H -0.28 0.02 0.03 -0.55 8.43 7.65 3mffB1 GLY 216 HA2 -0.38 0.20 0.77 -0.51 4.01 4.08 3mffB1 GLY 216 HA3 -0.23 0.25 0.10 -0.51 4.01 3.63 3mffB1 LEU 217 H -0.06 0.65 0.19 -0.55 8.37 8.62 3mffB1 LEU 217 HA -0.01 0.04 0.41 -0.75 4.35 4.04 3mffB1 LEU 217 HB2 -0.14 -0.03 -0.20 -0.04 1.64 1.23 3mffB1 LEU 217 HB3 -0.03 0.02 0.04 -0.04 1.64 1.63 3mffB1 LEU 217 HG -0.10 0.16 0.02 -0.04 1.64 1.68 3mffB1 LEU 217 HD13 -0.13 -0.00 -0.06 -0.04 0.93 0.70 3mffB1 LEU 217 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.88 3mffB1 SER 218 H 0.00 0.08 0.20 -0.55 8.46 8.20 3mffB1 SER 218 HA -0.02 0.25 0.95 -0.75 4.49 4.92 3mffB1 SER 218 HB2 0.00 -0.08 0.23 -0.04 3.95 4.06 3mffB1 SER 218 HB3 0.00 0.13 0.08 -0.04 3.93 4.10 3mffB1 GLU 219 H -0.00 0.14 0.18 -0.55 8.60 8.37 3mffB1 GLU 219 HA 0.01 0.16 0.41 -0.75 4.29 4.11 3mffB1 GLU 219 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 3mffB1 GLU 219 HB3 0.01 0.05 0.10 -0.04 1.99 2.10 3mffB1 GLU 219 HG2 -0.00 -0.08 0.17 -0.04 2.34 2.38 3mffB1 GLU 219 HG3 -0.00 0.01 0.09 -0.04 2.34 2.40 3mffB1 ASN 220 H 0.01 0.00 -0.13 -0.55 8.53 7.87 3mffB1 ASN 220 HA 0.02 0.07 0.38 -0.75 4.76 4.47 3mffB1 ASN 220 HB2 0.01 -0.02 -0.01 -0.04 2.88 2.82 3mffB1 ASN 220 HB3 0.01 0.02 0.03 -0.04 2.79 2.81 3mffB1 ASN 220 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 3mffB1 ASN 220 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 3mffB1 ASP 221 H 0.03 0.28 -0.46 -0.55 8.40 7.71 3mffB1 ASP 221 HA 0.06 -0.00 0.52 -0.75 4.63 4.46 3mffB1 ASP 221 HB2 0.06 0.11 0.10 -0.04 2.71 2.95 3mffB1 ASP 221 HB3 0.13 0.05 0.03 -0.04 2.70 2.87 3mffB1 GLU 222 H 0.08 0.05 0.21 -0.55 8.60 8.40 3mffB1 GLU 222 HA 0.11 0.16 0.70 -0.75 4.29 4.51 3mffB1 GLU 222 HB2 0.05 -0.03 0.17 -0.04 2.09 2.24 3mffB1 GLU 222 HB3 0.04 -0.05 -0.05 -0.04 1.99 1.89 3mffB1 GLU 222 HG2 0.05 0.03 0.07 -0.04 2.34 2.44 3mffB1 GLU 222 HG3 0.04 0.06 0.03 -0.04 2.34 2.43 3mffB1 TRP 223 H 0.19 0.26 0.13 -0.55 7.97 8.00 3mffB1 TRP 223 HA -0.01 0.04 0.72 -0.75 4.62 4.62 3mffB1 TRP 223 HB2 -0.00 0.09 -0.22 -0.04 3.23 3.06 3mffB1 TRP 223 HB3 -0.00 0.02 0.09 -0.04 3.23 3.30 3mffB1 TRP 223 HD1 -0.01 0.05 -0.18 -0.04 7.22 7.04 3mffB1 TRP 223 HE1 -0.03 0.59 -0.22 -0.04 10.20 10.50 3mffB1 TRP 223 HE3 -0.01 0.12 0.04 -0.04 7.59 7.70 3mffB1 TRP 223 HZ2 -0.11 0.03 -0.05 -0.04 7.44 7.28 3mffB1 TRP 223 HZ3 -0.04 0.01 -0.20 -0.04 7.13 6.86 3mffB1 TRP 223 HH2 -0.18 0.14 0.06 -0.04 7.19 7.16 3mffB1 THR 224 H -0.61 0.08 0.12 -0.55 8.28 7.31 3mffB1 THR 224 HA -0.09 0.29 0.97 -0.75 4.39 4.80 3mffB1 THR 224 HB -0.13 0.01 0.11 -0.04 4.32 4.27 3mffB1 THR 224 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.04 3mffB1 GLN 225 H -1.31 -0.02 0.03 -0.55 8.47 6.63 3mffB1 GLN 225 HA -0.28 0.00 0.33 -0.75 4.36 3.66 3mffB1 GLN 225 HB2 -0.59 0.16 0.04 -0.04 2.15 1.72 3mffB1 GLN 225 HB3 -0.11 -0.09 0.08 -0.04 2.02 1.86 3mffB1 GLN 225 HG2 -1.19 -0.16 0.07 -0.04 2.40 1.09 3mffB1 GLN 225 HG3 -1.07 0.11 0.05 -0.04 2.39 1.43 3mffB1 GLN 225 HE21 -0.20 0.02 -0.00 -0.04 6.97 6.75 3mffB1 GLN 225 HE22 -0.38 -0.07 -0.05 -0.04 7.69 7.15 3mffB1 ASP 226 H -0.04 0.05 0.17 -0.55 8.40 8.04 3mffB1 ASP 226 HA 0.04 0.11 0.50 -0.75 4.63 4.53 3mffB1 ASP 226 HB2 0.02 -0.06 0.15 -0.04 2.71 2.78 3mffB1 ASP 226 HB3 0.04 0.01 0.00 -0.04 2.70 2.71 3mffB1 ARG 227 H 0.14 -0.05 -0.13 -0.55 8.46 7.87 3mffB1 ARG 227 HA 0.12 0.06 0.53 -0.75 4.34 4.29 3mffB1 ARG 227 HB2 0.13 0.04 0.08 -0.04 1.90 2.11 3mffB1 ARG 227 HB3 0.14 -0.07 0.07 -0.04 1.80 1.89 3mffB1 ARG 227 HG2 0.29 -0.19 0.00 -0.04 1.67 1.74 3mffB1 ARG 227 HG3 0.37 0.25 -0.24 -0.04 1.67 2.01 3mffB1 ARG 227 HD2 0.13 0.08 0.01 -0.04 3.22 3.40 3mffB1 ARG 227 HD3 0.19 -0.08 0.02 -0.04 3.22 3.31 3mffB1 ALA 228 H 0.08 0.04 0.11 -0.55 8.40 8.08 3mffB1 ALA 228 HA 0.04 0.00 0.41 -0.75 4.34 4.04 3mffB1 ALA 228 HB3 -0.03 0.01 0.04 -0.04 1.41 1.40 3mffB1 LYS 229 H -0.19 0.06 0.12 -0.55 8.42 7.85 3mffB1 LYS 229 HA -1.93 0.13 0.47 -0.75 4.32 2.24 3mffB1 LYS 229 HB2 -0.42 0.02 0.09 -0.04 1.87 1.52 3mffB1 LYS 229 HB3 -0.29 -0.06 0.11 -0.04 1.79 1.51 3mffB1 LYS 229 HG2 -0.40 -0.06 -0.30 -0.04 1.46 0.66 3mffB1 LYS 229 HG3 -0.90 0.02 -0.07 -0.04 1.46 0.47 3mffB1 LYS 229 HD2 0.07 -0.02 -0.05 -0.04 1.69 1.65 3mffB1 LYS 229 HD3 -0.08 -0.05 -0.06 -0.04 1.68 1.45 3mffB1 LYS 229 HE2 -0.08 -0.10 -0.21 -0.04 2.99 2.57 3mffB1 LYS 229 HE3 0.06 -0.02 -0.22 -0.04 2.99 2.77 3mffB1 PRO 230 HA -0.16 0.13 0.41 -0.51 4.44 4.31 3mffB1 PRO 230 HB2 0.06 -0.03 -0.02 -0.04 2.28 2.25 3mffB1 PRO 230 HB3 -0.21 0.09 -0.00 -0.04 2.02 1.86 3mffB1 PRO 230 HG2 -0.39 -0.13 0.06 -0.04 2.03 1.53 3mffB1 PRO 230 HG3 -0.43 0.31 0.05 -0.04 2.03 1.91 3mffB1 PRO 230 HD2 -2.15 -0.03 0.14 -0.04 3.68 1.60 3mffB1 PRO 230 HD3 -1.34 0.28 0.22 -0.04 3.65 2.76 3mffB1 VAL 231 H -0.15 0.50 -0.00 -0.55 8.24 8.04 3mffB1 VAL 231 HA -0.08 0.07 0.47 -0.75 4.13 3.83 3mffB1 VAL 231 HB -0.06 -0.01 0.09 -0.04 2.12 2.09 3mffB1 VAL 231 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.63 3mffB1 VAL 231 HG23 -0.07 0.06 -0.12 -0.04 0.95 0.78 3mffB1 THR 232 H -0.07 0.26 0.11 -0.55 8.28 8.02 3mffB1 THR 232 HA -0.19 0.23 0.62 -0.75 4.39 4.29 3mffB1 THR 232 HB -0.07 -0.04 0.18 -0.04 4.32 4.35 3mffB1 THR 232 HG23 -0.22 0.03 -0.01 -0.04 1.22 0.99 3mffB1 GLN 233 H -0.10 0.58 0.41 -0.55 8.47 8.81 3mffB1 GLN 233 HA -0.08 0.03 0.70 -0.75 4.36 4.25 3mffB1 GLN 233 HB2 -0.05 -0.03 0.05 -0.04 2.15 2.08 3mffB1 GLN 233 HB3 -0.03 0.10 -0.40 -0.04 2.02 1.65 3mffB1 GLN 233 HG2 0.16 0.06 -0.05 -0.04 2.40 2.53 3mffB1 GLN 233 HG3 -0.01 -0.05 -0.35 -0.04 2.39 1.94 3mffB1 GLN 233 HE21 -0.06 -0.05 -0.06 -0.04 6.97 6.76 3mffB1 GLN 233 HE22 0.06 0.47 -0.09 -0.04 7.69 8.08 3mffB1 ILE 234 H -0.08 0.14 0.18 -0.55 8.25 7.93 3mffB1 ILE 234 HA -0.10 0.32 1.13 -0.75 4.18 4.77 3mffB1 ILE 234 HB -0.12 -0.01 -0.09 -0.04 1.89 1.63 3mffB1 ILE 234 HG12 -0.10 -0.03 0.08 -0.04 1.49 1.40 3mffB1 ILE 234 HG13 -0.11 0.01 -0.06 -0.04 1.21 1.01 3mffB1 ILE 234 HG23 -0.12 -0.01 -0.09 -0.04 0.93 0.67 3mffB1 ILE 234 HD13 -0.18 -0.01 -0.08 -0.04 0.88 0.58 3mffB1 VAL 235 H -0.09 0.67 0.27 -0.55 8.24 8.53 3mffB1 VAL 235 HA -0.07 0.13 0.80 -0.75 4.13 4.23 3mffB1 VAL 235 HB -0.09 -0.03 0.05 -0.04 2.12 2.01 3mffB1 VAL 235 HG13 -0.05 0.04 0.01 -0.04 0.97 0.93 3mffB1 VAL 235 HG23 -0.09 0.05 -0.16 -0.04 0.95 0.71 3mffB1 SER 236 H -0.06 0.22 0.15 -0.55 8.46 8.22 3mffB1 SER 236 HA -0.09 0.32 1.11 -0.75 4.49 5.08 3mffB1 SER 236 HB2 -0.07 -0.04 -0.07 -0.04 3.95 3.74 3mffB1 SER 236 HB3 -0.07 0.03 -0.10 -0.04 3.93 3.75 3mffB1 ALA 237 H -0.07 0.59 0.30 -0.55 8.40 8.67 3mffB1 ALA 237 HA 0.00 0.14 0.56 -0.75 4.34 4.30 3mffB1 ALA 237 HB3 -0.02 0.05 -0.09 -0.04 1.41 1.31 3mffB1 GLU 238 H 0.08 0.25 0.19 -0.55 8.60 8.57 3mffB1 GLU 238 HA 0.14 0.31 1.14 -0.75 4.29 5.12 3mffB1 GLU 238 HB2 0.08 -0.04 -0.16 -0.04 2.09 1.93 3mffB1 GLU 238 HB3 0.16 -0.00 0.01 -0.04 1.99 2.11 3mffB1 GLU 238 HG2 -0.09 0.02 -0.24 -0.04 2.34 1.99 3mffB1 GLU 238 HG3 0.04 0.04 -0.24 -0.04 2.34 2.13 3mffB1 ALA 239 H 0.26 0.62 0.37 -0.55 8.40 9.11 3mffB1 ALA 239 HA 0.34 0.16 0.89 -0.75 4.34 4.98 3mffB1 ALA 239 HB3 0.40 0.02 -0.04 -0.04 1.41 1.75 3mffB1 TRP 240 H 0.50 0.18 0.19 -0.55 7.97 8.29 3mffB1 TRP 240 HA 0.20 0.17 1.00 -0.75 4.62 5.25 3mffB1 TRP 240 HB2 0.03 -0.08 0.12 -0.04 3.23 3.26 3mffB1 TRP 240 HB3 -0.02 0.22 0.09 -0.04 3.23 3.47 3mffB1 TRP 240 HD1 0.08 -0.04 -0.14 -0.04 7.22 7.08 3mffB1 TRP 240 HE1 -0.01 -0.02 -0.12 -0.04 10.20 10.00 3mffB1 TRP 240 HE3 -0.03 0.33 -0.10 -0.04 7.59 7.74 3mffB1 TRP 240 HZ2 -0.32 -0.04 -0.07 -0.04 7.44 6.98 3mffB1 TRP 240 HZ3 -0.06 0.08 -0.05 -0.04 7.13 7.06 3mffB1 TRP 240 HH2 -0.40 -0.04 -0.04 -0.04 7.19 6.68 3mffB1 GLY 241 H 0.09 0.66 0.24 -0.55 8.43 8.88 3mffB1 GLY 241 HA2 -1.69 -0.02 0.45 -0.51 4.01 2.24 3mffB1 GLY 241 HA3 -0.38 0.19 0.22 -0.51 4.01 3.53 3mffB1 ARG 242 H -1.11 0.47 0.09 -0.55 8.46 7.36 3mffB1 ARG 242 HA -0.16 0.08 0.84 -0.75 4.34 4.35 3mffB1 ARG 242 HB2 -0.07 0.13 -0.20 -0.04 1.90 1.72 3mffB1 ARG 242 HB3 -0.08 -0.02 0.06 -0.04 1.80 1.72 3mffB1 ARG 242 HG2 0.02 -0.10 -0.23 -0.04 1.67 1.32 3mffB1 ARG 242 HG3 0.02 0.01 -0.01 -0.04 1.67 1.65 3mffB1 ARG 242 HD2 0.26 -0.01 -0.03 -0.04 3.22 3.40 3mffB1 ARG 242 HD3 0.12 -0.04 -0.04 -0.04 3.22 3.22 3mffB1 SER 243 H -0.08 0.13 0.03 -0.55 8.46 7.99 3mffB1 SER 243 HA -0.05 0.25 0.39 -0.75 4.49 4.32 3mffB1 SER 243 HB2 -0.02 -0.03 0.10 -0.04 3.95 3.96 3mffB1 SER 243 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.96