============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. HIS 12 0.900 42.841 2.432 70.121 -99.200 -91.000 PHE 16 1.000 36.537 5.267 62.181 -99.200 -91.000 PHE 17 1.000 41.470 9.355 60.033 -99.200 -91.000 HIS 20 0.900 35.328 3.628 58.091 -99.200 -91.000 HIS 23 0.900 45.203 4.526 51.382 -99.200 -91.000 PHE 27 1.000 51.299 16.768 56.652 -99.200 -91.000 PHE 30 1.000 57.159 13.381 57.600 -99.200 -91.000 TRP 35 1.040 56.788 16.185 62.384 -99.200 -91.000 TRP6 35 1.020 55.919 17.449 60.579 -99.200 -91.000 TRP 43 1.040 58.923 19.660 54.879 -99.200 -91.000 TRP6 43 1.020 57.115 18.157 54.588 -99.200 -91.000 PHE 47 1.000 57.095 23.292 60.129 -99.200 -91.000 TRP 53 1.040 48.272 13.081 63.153 -99.200 -91.000 TRP6 53 1.020 46.368 11.744 62.682 -99.200 -91.000 PHE 58 1.000 35.696 19.990 71.308 -99.200 -91.000 PHE 63 1.000 39.399 12.105 72.741 -99.200 -91.000 HIS 66 0.900 30.790 16.837 76.401 -99.200 -91.000 PHE 71 1.000 46.926 14.764 58.888 -99.200 -91.000 TYR 83 0.840 51.549 29.719 53.508 -99.200 -91.000 TYR 87 0.840 41.331 24.873 47.825 -99.200 -91.000 HIS 93 0.900 37.903 7.599 65.280 -99.200 -91.000 HIS 103 0.900 31.773 24.435 66.574 -99.200 -91.000 PHE 104 1.000 28.711 32.443 66.566 -99.200 -91.000 HIS 105 0.900 33.519 27.320 62.907 -99.200 -91.000 TRP 106 1.040 33.677 34.931 65.673 -99.200 -91.000 TRP6 106 1.020 31.787 36.136 66.433 -99.200 -91.000 TRP 125 1.040 20.271 25.290 69.084 -99.200 -91.000 TRP6 125 1.020 18.165 25.545 70.147 -99.200 -91.000 HIS 149 0.900 14.633 20.704 58.561 -99.200 -91.000 TYR 170 0.840 25.998 29.471 69.019 -99.200 -91.000 HIS 171 0.900 28.889 24.346 63.474 -99.200 -91.000 PHE 173 1.000 30.805 17.696 64.656 -99.200 -91.000 TRP 174 1.040 24.910 13.305 69.127 -99.200 -91.000 TRP6 174 1.020 24.024 15.490 69.312 -99.200 -91.000 PHE 179 1.000 21.849 3.349 65.447 -99.200 -91.000 HIS 195 0.900 43.196 34.734 66.518 -99.200 -91.000 HIS 198 0.900 30.706 32.863 70.729 -99.200 -91.000 PHE 199 1.000 34.280 25.650 70.877 -99.200 -91.000 TYR 206 0.840 44.663 24.227 69.131 -99.200 -91.000 TYR 223 0.840 53.243 21.097 62.836 -99.200 -91.000 PHE 226 1.000 58.970 19.208 66.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mpbB1 MET 1 HA -0.04 -0.09 0.25 -0.75 4.52 3.88 3mpbB1 MET 1 HB2 -0.05 0.03 -0.03 -0.04 2.15 2.06 3mpbB1 MET 1 HB3 -0.09 -0.03 -0.09 -0.04 2.03 1.78 3mpbB1 MET 1 HG2 -0.03 -0.03 0.02 -0.04 2.63 2.55 3mpbB1 MET 1 HG3 -0.01 0.05 0.03 -0.04 2.56 2.59 3mpbB1 MET 1 HE3 -0.41 -0.00 -0.13 -0.04 2.10 1.51 3mpbB1 LYS 2 H -0.05 0.09 0.15 -0.55 8.42 8.05 3mpbB1 LYS 2 HA -0.04 0.23 0.89 -0.75 4.32 4.65 3mpbB1 LYS 2 HB2 -0.05 -0.09 0.19 -0.04 1.87 1.88 3mpbB1 LYS 2 HB3 -0.04 -0.11 0.15 -0.04 1.79 1.75 3mpbB1 LYS 2 HG2 -0.03 0.06 0.09 -0.04 1.46 1.54 3mpbB1 LYS 2 HG3 -0.03 0.04 0.07 -0.04 1.46 1.50 3mpbB1 LYS 2 HD2 -0.02 0.01 0.05 -0.04 1.69 1.68 3mpbB1 LYS 2 HD3 -0.02 -0.04 0.05 -0.04 1.68 1.63 3mpbB1 LYS 2 HE2 -0.02 0.01 0.02 -0.04 2.99 2.97 3mpbB1 LYS 2 HE3 -0.02 0.04 0.02 -0.04 2.99 2.99 3mpbB1 ARG 3 H -0.04 0.75 0.39 -0.55 8.46 9.01 3mpbB1 ARG 3 HA -0.06 0.08 0.47 -0.75 4.34 4.08 3mpbB1 ARG 3 HB2 -0.03 0.06 0.13 -0.04 1.90 2.01 3mpbB1 ARG 3 HB3 -0.03 -0.15 0.22 -0.04 1.80 1.80 3mpbB1 ARG 3 HG2 -0.02 0.17 -0.02 -0.04 1.67 1.76 3mpbB1 ARG 3 HG3 -0.03 -0.01 -0.23 -0.04 1.67 1.36 3mpbB1 ARG 3 HD2 -0.03 -0.05 0.07 -0.04 3.22 3.18 3mpbB1 ARG 3 HD3 -0.05 -0.08 0.10 -0.04 3.22 3.15 3mpbB1 SER 4 H -0.04 0.08 -0.15 -0.55 8.46 7.81 3mpbB1 SER 4 HA -0.04 0.13 0.37 -0.75 4.49 4.20 3mpbB1 SER 4 HB2 -0.03 0.08 -0.01 -0.04 3.95 3.95 3mpbB1 SER 4 HB3 -0.03 0.05 0.01 -0.04 3.93 3.92 3mpbB1 ALA 5 H -0.07 0.11 -0.26 -0.55 8.40 7.64 3mpbB1 ALA 5 HA -0.08 0.08 0.48 -0.75 4.34 4.07 3mpbB1 ALA 5 HB3 -0.11 0.04 0.09 -0.04 1.41 1.39 3mpbB1 ILE 6 H -0.12 0.43 -0.16 -0.55 8.25 7.86 3mpbB1 ILE 6 HA -0.21 0.02 0.44 -0.75 4.18 3.67 3mpbB1 ILE 6 HB -0.10 0.08 0.16 -0.04 1.89 1.99 3mpbB1 ILE 6 HG12 -0.15 -0.02 -0.05 -0.04 1.49 1.23 3mpbB1 ILE 6 HG13 -0.14 0.04 -0.07 -0.04 1.21 1.00 3mpbB1 ILE 6 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.63 3mpbB1 ILE 6 HD13 -0.07 -0.00 -0.15 -0.04 0.88 0.62 3mpbB1 ASN 7 H -0.09 0.70 -0.03 -0.55 8.53 8.57 3mpbB1 ASN 7 HA -0.13 -0.01 0.48 -0.75 4.76 4.35 3mpbB1 ASN 7 HB2 -0.06 0.11 0.17 -0.04 2.88 3.06 3mpbB1 ASN 7 HB3 -0.07 -0.00 0.02 -0.04 2.79 2.70 3mpbB1 ASN 7 HD21 -0.03 0.33 -0.10 -0.04 7.03 7.19 3mpbB1 ASN 7 HD22 -0.04 -0.07 -0.07 -0.04 7.74 7.53 3mpbB1 ASP 8 H -0.07 0.50 -0.20 -0.55 8.40 8.08 3mpbB1 ASP 8 HA -0.04 0.02 0.38 -0.75 4.63 4.24 3mpbB1 ASP 8 HB2 -0.02 0.08 0.14 -0.04 2.71 2.87 3mpbB1 ASP 8 HB3 -0.02 0.06 0.15 -0.04 2.70 2.84 3mpbB1 ILE 9 H -0.12 0.70 -0.05 -0.55 8.25 8.23 3mpbB1 ILE 9 HA -0.00 0.00 0.45 -0.75 4.18 3.88 3mpbB1 ILE 9 HB -0.27 0.06 0.17 -0.04 1.89 1.81 3mpbB1 ILE 9 HG12 -0.27 -0.03 -0.02 -0.04 1.49 1.13 3mpbB1 ILE 9 HG13 -0.22 0.01 0.05 -0.04 1.21 1.01 3mpbB1 ILE 9 HG23 -0.13 -0.01 -0.14 -0.04 0.93 0.61 3mpbB1 ILE 9 HD13 -0.99 -0.03 -0.16 -0.04 0.88 -0.33 3mpbB1 LEU 10 H -0.20 0.67 -0.08 -0.55 8.37 8.22 3mpbB1 LEU 10 HA -0.39 -0.01 0.45 -0.75 4.35 3.64 3mpbB1 LEU 10 HB2 -0.36 0.10 0.12 -0.04 1.64 1.46 3mpbB1 LEU 10 HB3 -0.81 -0.00 0.00 -0.04 1.64 0.79 3mpbB1 LEU 10 HG -0.29 0.11 0.05 -0.04 1.64 1.48 3mpbB1 LEU 10 HD13 -0.48 -0.02 -0.12 -0.04 0.93 0.27 3mpbB1 LEU 10 HD23 -0.58 -0.02 -0.06 -0.04 0.89 0.19 3mpbB1 GLY 11 H -0.16 0.59 -0.18 -0.55 8.43 8.14 3mpbB1 GLY 11 HA2 -0.15 0.02 0.42 -0.51 4.01 3.79 3mpbB1 GLY 11 HA3 -0.16 0.07 0.31 -0.51 4.01 3.71 3mpbB1 HIS 12 H -0.00 0.58 -0.11 -0.55 8.41 8.34 3mpbB1 HIS 12 HA 0.02 0.02 0.47 -0.75 4.63 4.38 3mpbB1 HIS 12 HB2 0.00 0.13 0.19 -0.04 3.26 3.55 3mpbB1 HIS 12 HB3 0.08 -0.07 0.01 -0.04 3.20 3.17 3mpbB1 HIS 12 HD2 0.05 -0.02 0.03 -0.04 6.97 6.97 3mpbB1 HIS 12 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 3mpbB1 THR 13 H 0.01 0.53 -0.19 -0.55 8.28 8.08 3mpbB1 THR 13 HA 0.15 -0.02 0.41 -0.75 4.39 4.19 3mpbB1 THR 13 HB -0.13 0.08 0.13 -0.04 4.32 4.35 3mpbB1 THR 13 HG23 -0.30 -0.01 -0.18 -0.04 1.22 0.69 3mpbB1 ARG 14 H -0.14 0.71 -0.05 -0.55 8.46 8.43 3mpbB1 ARG 14 HA 0.06 0.01 0.44 -0.75 4.34 4.09 3mpbB1 ARG 14 HB2 -0.04 0.11 0.13 -0.04 1.90 2.05 3mpbB1 ARG 14 HB3 0.06 -0.04 0.02 -0.04 1.80 1.80 3mpbB1 ARG 14 HG2 0.36 -0.05 -0.01 -0.04 1.67 1.93 3mpbB1 ARG 14 HG3 -0.25 0.11 0.08 -0.04 1.67 1.58 3mpbB1 ARG 14 HD2 -0.15 -0.00 -0.06 -0.04 3.22 2.97 3mpbB1 ARG 14 HD3 -0.12 -0.02 -0.08 -0.04 3.22 2.96 3mpbB1 GLN 15 H -0.00 0.42 -0.32 -0.55 8.47 8.02 3mpbB1 GLN 15 HA 0.03 0.01 0.46 -0.75 4.36 4.11 3mpbB1 GLN 15 HB2 0.07 0.15 0.17 -0.04 2.15 2.50 3mpbB1 GLN 15 HB3 0.06 -0.06 0.03 -0.04 2.02 2.00 3mpbB1 GLN 15 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 3mpbB1 GLN 15 HG3 -0.04 0.22 0.09 -0.04 2.39 2.62 3mpbB1 GLN 15 HE21 -0.10 -0.04 -0.04 -0.04 6.97 6.75 3mpbB1 GLN 15 HE22 -0.06 -0.01 -0.02 -0.04 7.69 7.56 3mpbB1 PHE 16 H 0.17 0.54 -0.07 -0.55 8.34 8.42 3mpbB1 PHE 16 HA 0.05 -0.00 0.42 -0.75 4.62 4.33 3mpbB1 PHE 16 HB2 -0.14 0.00 0.08 -0.04 3.15 3.05 3mpbB1 PHE 16 HB3 -0.38 0.09 0.14 -0.04 3.06 2.87 3mpbB1 PHE 16 HD2 -0.17 0.01 -0.09 -0.04 7.28 6.99 3mpbB1 PHE 16 HE2 0.06 0.02 -0.19 -0.04 7.38 7.24 3mpbB1 PHE 16 HZ -0.12 0.05 -0.45 -0.04 7.32 6.75 3mpbB1 PHE 17 H 0.10 0.71 -0.10 -0.55 8.34 8.49 3mpbB1 PHE 17 HA -0.16 -0.01 0.40 -0.75 4.62 4.10 3mpbB1 PHE 17 HB2 0.05 0.13 0.10 -0.04 3.15 3.38 3mpbB1 PHE 17 HB3 -0.05 0.01 -0.13 -0.04 3.06 2.84 3mpbB1 PHE 17 HD2 0.06 -0.03 -0.15 -0.04 7.28 7.12 3mpbB1 PHE 17 HE2 0.16 0.01 -0.29 -0.04 7.38 7.23 3mpbB1 PHE 17 HZ 0.29 0.03 -0.38 -0.04 7.32 7.22 3mpbB1 SER 18 H 0.09 0.56 -0.14 -0.55 8.46 8.42 3mpbB1 SER 18 HA -0.10 0.09 0.42 -0.75 4.49 4.15 3mpbB1 SER 18 HB2 0.01 0.07 0.18 -0.04 3.95 4.16 3mpbB1 SER 18 HB3 -0.03 -0.07 -0.00 -0.04 3.93 3.79 3mpbB1 GLN 19 H -0.01 0.64 -0.12 -0.55 8.47 8.44 3mpbB1 GLN 19 HA -0.08 -0.03 0.47 -0.75 4.36 3.97 3mpbB1 GLN 19 HB2 0.00 -0.04 0.11 -0.04 2.15 2.18 3mpbB1 GLN 19 HB3 -0.04 0.22 0.19 -0.04 2.02 2.35 3mpbB1 GLN 19 HG2 -0.37 0.03 -0.26 -0.04 2.40 1.76 3mpbB1 GLN 19 HG3 -0.10 -0.06 0.05 -0.04 2.39 2.23 3mpbB1 GLN 19 HE21 0.25 -0.07 -0.02 -0.04 6.97 7.09 3mpbB1 GLN 19 HE22 -0.06 0.01 -0.05 -0.04 7.69 7.56 3mpbB1 HIS 20 H -0.05 0.38 -0.37 -0.55 8.41 7.82 3mpbB1 HIS 20 HA -0.13 0.13 0.80 -0.75 4.63 4.67 3mpbB1 HIS 20 HB2 -0.30 0.06 0.10 -0.04 3.26 3.08 3mpbB1 HIS 20 HB3 -0.17 -0.02 0.14 -0.04 3.20 3.10 3mpbB1 HIS 20 HD2 -0.09 0.02 0.01 -0.04 6.97 6.86 3mpbB1 HIS 20 HE1 -0.11 -0.06 -0.10 -0.04 7.75 7.44 3mpbB1 ASP 21 H -0.09 0.46 -0.45 -0.55 8.40 7.78 3mpbB1 ASP 21 HA -0.13 0.05 0.28 -0.75 4.63 4.07 3mpbB1 ASP 21 HB2 -0.03 -0.02 -0.15 -0.04 2.71 2.47 3mpbB1 ASP 21 HB3 0.00 0.07 0.15 -0.04 2.70 2.88 3mpbB1 VAL 22 H -0.12 0.54 -0.30 -0.55 8.24 7.81 3mpbB1 VAL 22 HA -0.10 0.08 0.73 -0.75 4.13 4.09 3mpbB1 VAL 22 HB -0.17 -0.01 0.01 -0.04 2.12 1.91 3mpbB1 VAL 22 HG13 -0.44 -0.04 -0.25 -0.04 0.97 0.20 3mpbB1 VAL 22 HG23 -0.19 0.01 -0.08 -0.04 0.95 0.65 3mpbB1 HIS 23 H 0.00 0.20 0.11 -0.55 8.41 8.18 3mpbB1 HIS 23 HA -0.05 0.15 0.85 -0.75 4.63 4.82 3mpbB1 HIS 23 HB2 -0.06 -0.02 0.05 -0.04 3.26 3.19 3mpbB1 HIS 23 HB3 -0.05 0.02 -0.05 -0.04 3.20 3.07 3mpbB1 HIS 23 HD2 -0.04 0.13 -0.12 -0.04 6.97 6.89 3mpbB1 HIS 23 HE1 -0.01 -0.04 -0.07 -0.04 7.75 7.59 3mpbB1 LEU 24 H -0.05 0.17 0.09 -0.55 8.37 8.03 3mpbB1 LEU 24 HA -0.26 0.19 0.78 -0.75 4.35 4.30 3mpbB1 LEU 24 HB2 -0.24 -0.01 -0.02 -0.04 1.64 1.34 3mpbB1 LEU 24 HB3 -0.71 0.02 0.02 -0.04 1.64 0.93 3mpbB1 LEU 24 HG -0.13 0.00 -0.26 -0.04 1.64 1.22 3mpbB1 LEU 24 HD13 -0.36 -0.01 -0.09 -0.04 0.93 0.43 3mpbB1 LEU 24 HD23 -0.59 0.02 -0.15 -0.04 0.89 0.13 3mpbB1 PRO 25 HA -0.05 0.17 0.51 -0.51 4.44 4.56 3mpbB1 PRO 25 HB2 0.10 -0.10 0.05 -0.04 2.28 2.29 3mpbB1 PRO 25 HB3 0.06 0.09 0.13 -0.04 2.02 2.26 3mpbB1 PRO 25 HG2 -0.64 -0.09 0.03 -0.04 2.03 1.30 3mpbB1 PRO 25 HG3 0.07 0.14 0.09 -0.04 2.03 2.29 3mpbB1 PRO 25 HD2 -0.57 0.07 0.19 -0.04 3.68 3.33 3mpbB1 PRO 25 HD3 -0.15 0.20 0.17 -0.04 3.65 3.84 3mpbB1 PRO 26 HA -0.07 0.12 0.34 -0.51 4.44 4.32 3mpbB1 PRO 26 HB2 0.12 -0.00 0.05 -0.04 2.28 2.41 3mpbB1 PRO 26 HB3 0.12 0.05 0.07 -0.04 2.02 2.21 3mpbB1 PRO 26 HG2 0.11 0.04 0.08 -0.04 2.03 2.23 3mpbB1 PRO 26 HG3 0.05 0.08 0.08 -0.04 2.03 2.21 3mpbB1 PRO 26 HD2 0.09 0.08 0.21 -0.04 3.68 4.02 3mpbB1 PRO 26 HD3 0.02 0.19 0.21 -0.04 3.65 4.02 3mpbB1 PHE 27 H -0.04 0.12 -0.28 -0.55 8.34 7.59 3mpbB1 PHE 27 HA -2.78 0.04 0.26 -0.75 4.62 1.39 3mpbB1 PHE 27 HB2 -0.80 0.03 0.08 -0.04 3.15 2.42 3mpbB1 PHE 27 HB3 -0.23 -0.01 0.06 -0.04 3.06 2.83 3mpbB1 PHE 27 HD2 0.38 -0.02 -0.10 -0.04 7.28 7.50 3mpbB1 PHE 27 HE2 0.12 0.04 -0.15 -0.04 7.38 7.34 3mpbB1 PHE 27 HZ 0.07 0.12 -0.02 -0.04 7.32 7.45 3mpbB1 ALA 28 H -0.54 0.45 -0.51 -0.55 8.40 7.25 3mpbB1 ALA 28 HA 0.11 -0.00 0.36 -0.75 4.34 4.05 3mpbB1 ALA 28 HB3 -0.61 0.01 -0.01 -0.04 1.41 0.77 3mpbB1 SER 29 H -0.15 0.49 -0.29 -0.55 8.46 7.96 3mpbB1 SER 29 HA 0.20 0.21 0.89 -0.75 4.49 5.03 3mpbB1 SER 29 HB2 0.08 -0.04 0.10 -0.04 3.95 4.05 3mpbB1 SER 29 HB3 0.07 -0.02 -0.09 -0.04 3.93 3.85 3mpbB1 PHE 30 H -0.09 0.24 -0.14 -0.55 8.34 7.80 3mpbB1 PHE 30 HA -0.18 -0.05 0.45 -0.75 4.62 4.09 3mpbB1 PHE 30 HB2 -0.87 0.09 0.10 -0.04 3.15 2.43 3mpbB1 PHE 30 HB3 -1.04 -0.03 -0.07 -0.04 3.06 1.88 3mpbB1 PHE 30 HD2 -1.47 0.01 -0.08 -0.04 7.28 5.71 3mpbB1 PHE 30 HE2 -0.85 -0.01 -0.11 -0.04 7.38 6.37 3mpbB1 PHE 30 HZ -0.08 -0.02 -0.10 -0.04 7.32 7.07 3mpbB1 SER 31 H 0.04 0.01 0.22 -0.55 8.46 8.19 3mpbB1 SER 31 HA 0.15 0.50 0.67 -0.75 4.49 5.05 3mpbB1 SER 31 HB2 0.07 0.04 0.17 -0.04 3.95 4.18 3mpbB1 SER 31 HB3 0.06 0.13 0.18 -0.04 3.93 4.25 3mpbB1 PRO 32 HA 0.11 0.09 0.38 -0.51 4.44 4.51 3mpbB1 PRO 32 HB2 0.17 0.00 0.01 -0.04 2.28 2.43 3mpbB1 PRO 32 HB3 0.29 0.04 0.02 -0.04 2.02 2.33 3mpbB1 PRO 32 HG2 0.11 0.11 -0.02 -0.04 2.03 2.19 3mpbB1 PRO 32 HG3 0.13 0.01 -0.23 -0.04 2.03 1.90 3mpbB1 PRO 32 HD2 0.10 0.14 0.12 -0.04 3.68 4.00 3mpbB1 PRO 32 HD3 0.14 0.21 -0.39 -0.04 3.65 3.56 3mpbB1 ALA 33 H 0.09 0.14 -0.24 -0.55 8.40 7.85 3mpbB1 ALA 33 HA 0.10 0.11 0.36 -0.75 4.34 4.15 3mpbB1 ALA 33 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 3mpbB1 GLN 34 H -0.03 0.07 -0.28 -0.55 8.47 7.68 3mpbB1 GLN 34 HA -0.19 0.08 0.45 -0.75 4.36 3.95 3mpbB1 GLN 34 HB2 -0.28 -0.01 0.15 -0.04 2.15 1.98 3mpbB1 GLN 34 HB3 -0.72 0.03 -0.02 -0.04 2.02 1.27 3mpbB1 GLN 34 HG2 -0.21 0.04 0.02 -0.04 2.40 2.20 3mpbB1 GLN 34 HG3 -0.11 -0.05 0.02 -0.04 2.39 2.21 3mpbB1 GLN 34 HE21 -0.01 0.05 -0.00 -0.04 6.97 6.97 3mpbB1 GLN 34 HE22 -0.08 0.00 -0.00 -0.04 7.69 7.57 3mpbB1 TRP 35 H -0.01 0.51 -0.18 -0.55 7.97 7.74 3mpbB1 TRP 35 HA -0.23 -0.02 0.43 -0.75 4.62 4.04 3mpbB1 TRP 35 HB2 -0.50 0.13 0.11 -0.04 3.23 2.92 3mpbB1 TRP 35 HB3 -0.39 0.01 -0.03 -0.04 3.23 2.78 3mpbB1 TRP 35 HD1 -0.12 0.01 -0.44 -0.04 7.22 6.63 3mpbB1 TRP 35 HE1 0.23 0.06 -0.03 -0.04 10.20 10.41 3mpbB1 TRP 35 HE3 0.00 0.03 0.01 -0.04 7.59 7.58 3mpbB1 TRP 35 HZ2 0.48 0.10 -0.03 -0.04 7.44 7.95 3mpbB1 TRP 35 HZ3 -0.37 -0.05 -0.04 -0.04 7.13 6.63 3mpbB1 TRP 35 HH2 -0.09 -0.05 -0.07 -0.04 7.19 6.95 3mpbB1 GLN 36 H 0.17 0.36 -0.36 -0.55 8.47 8.09 3mpbB1 GLN 36 HA 0.27 0.07 0.35 -0.75 4.36 4.31 3mpbB1 GLN 36 HB2 0.13 0.14 0.14 -0.04 2.15 2.52 3mpbB1 GLN 36 HB3 0.12 -0.05 0.07 -0.04 2.02 2.12 3mpbB1 GLN 36 HG2 0.27 0.01 0.03 -0.04 2.40 2.67 3mpbB1 GLN 36 HG3 0.53 0.08 0.03 -0.04 2.39 2.99 3mpbB1 GLN 36 HE21 0.16 -0.07 -0.09 -0.04 6.97 6.92 3mpbB1 GLN 36 HE22 0.41 0.01 -0.09 -0.04 7.69 7.98 3mpbB1 GLN 37 H -0.03 0.30 -0.48 -0.55 8.47 7.72 3mpbB1 GLN 37 HA 0.02 0.13 0.72 -0.75 4.36 4.48 3mpbB1 GLN 37 HB2 -0.10 0.05 0.09 -0.04 2.15 2.14 3mpbB1 GLN 37 HB3 -0.04 -0.09 0.11 -0.04 2.02 1.96 3mpbB1 GLN 37 HG2 -0.01 0.15 -0.05 -0.04 2.40 2.46 3mpbB1 GLN 37 HG3 -0.03 -0.08 -0.02 -0.04 2.39 2.22 3mpbB1 GLN 37 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 3mpbB1 GLN 37 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.58 3mpbB1 LEU 38 H -0.04 0.38 -0.21 -0.55 8.37 7.95 3mpbB1 LEU 38 HA -0.04 -0.02 0.49 -0.75 4.35 4.02 3mpbB1 LEU 38 HB2 -0.04 0.17 0.02 -0.04 1.64 1.75 3mpbB1 LEU 38 HB3 -0.31 -0.09 -0.05 -0.04 1.64 1.14 3mpbB1 LEU 38 HG -0.48 0.19 0.12 -0.04 1.64 1.42 3mpbB1 LEU 38 HD13 -1.52 -0.03 -0.02 -0.04 0.93 -0.68 3mpbB1 LEU 38 HD23 -0.60 -0.03 -0.06 -0.04 0.89 0.15 3mpbB1 ASP 39 H 0.21 0.11 0.15 -0.55 8.40 8.33 3mpbB1 ASP 39 HA 0.15 0.12 0.68 -0.75 4.63 4.82 3mpbB1 ASP 39 HB2 0.14 0.11 0.17 -0.04 2.71 3.09 3mpbB1 ASP 39 HB3 0.26 -0.02 0.24 -0.04 2.70 3.13 3mpbB1 THR 40 H 0.19 0.32 0.16 -0.55 8.28 8.41 3mpbB1 THR 40 HA 0.48 0.10 0.21 -0.75 4.39 4.43 3mpbB1 THR 40 HB 0.26 -0.09 0.08 -0.04 4.32 4.53 3mpbB1 THR 40 HG23 0.17 0.11 0.08 -0.04 1.22 1.53 3mpbB1 ALA 41 H 0.17 0.10 -0.26 -0.55 8.40 7.86 3mpbB1 ALA 41 HA 0.13 0.11 0.53 -0.75 4.34 4.35 3mpbB1 ALA 41 HB3 0.08 0.02 0.04 -0.04 1.41 1.51 3mpbB1 ALA 42 H 0.18 0.36 -0.22 -0.55 8.40 8.18 3mpbB1 ALA 42 HA -0.07 0.13 0.63 -0.75 4.34 4.28 3mpbB1 ALA 42 HB3 -0.08 0.03 0.10 -0.04 1.41 1.42 3mpbB1 TRP 43 H 0.27 0.25 -0.32 -0.55 7.97 7.63 3mpbB1 TRP 43 HA -0.21 0.15 0.64 -0.75 4.62 4.45 3mpbB1 TRP 43 HB2 -0.01 0.10 -0.01 -0.04 3.23 3.27 3mpbB1 TRP 43 HB3 -0.51 -0.05 0.11 -0.04 3.23 2.75 3mpbB1 TRP 43 HD1 0.06 0.35 -0.01 -0.04 7.22 7.58 3mpbB1 TRP 43 HE1 0.02 -0.03 0.00 -0.04 10.20 10.15 3mpbB1 TRP 43 HE3 -0.27 -0.07 0.02 -0.04 7.59 7.24 3mpbB1 TRP 43 HZ2 0.11 0.01 -0.02 -0.04 7.44 7.50 3mpbB1 TRP 43 HZ3 -0.30 -0.03 -0.00 -0.04 7.13 6.76 3mpbB1 TRP 43 HH2 0.14 -0.05 -0.01 -0.04 7.19 7.23 3mpbB1 GLU 44 H 0.04 0.26 -0.37 -0.55 8.60 7.98 3mpbB1 GLU 44 HA 0.19 0.08 0.29 -0.75 4.29 4.09 3mpbB1 GLU 44 HB2 0.12 0.02 0.03 -0.04 2.09 2.22 3mpbB1 GLU 44 HB3 0.20 -0.02 -0.03 -0.04 1.99 2.10 3mpbB1 GLU 44 HG2 0.21 -0.02 0.06 -0.04 2.34 2.54 3mpbB1 GLU 44 HG3 0.16 0.11 0.11 -0.04 2.34 2.68 3mpbB1 GLU 45 H -0.10 0.17 -0.25 -0.55 8.60 7.88 3mpbB1 GLU 45 HA -0.58 0.05 0.37 -0.75 4.29 3.37 3mpbB1 GLU 45 HB2 -0.18 0.02 0.06 -0.04 2.09 1.95 3mpbB1 GLU 45 HB3 -0.26 0.02 0.02 -0.04 1.99 1.73 3mpbB1 GLU 45 HG2 -0.34 0.03 -0.18 -0.04 2.34 1.81 3mpbB1 GLU 45 HG3 -0.90 -0.03 -0.00 -0.04 2.34 1.37 3mpbB1 VAL 46 H -0.33 0.20 -0.24 -0.55 8.24 7.31 3mpbB1 VAL 46 HA -0.28 0.01 0.37 -0.75 4.13 3.48 3mpbB1 VAL 46 HB -0.58 0.19 0.13 -0.04 2.12 1.81 3mpbB1 VAL 46 HG13 -0.47 0.01 -0.17 -0.04 0.97 0.30 3mpbB1 VAL 46 HG23 -0.34 -0.02 0.01 -0.04 0.95 0.56 3mpbB1 PHE 47 H -0.66 0.30 -0.17 -0.55 8.34 7.26 3mpbB1 PHE 47 HA -0.28 0.07 0.36 -0.75 4.62 4.01 3mpbB1 PHE 47 HB2 -0.01 0.06 0.06 -0.04 3.15 3.21 3mpbB1 PHE 47 HB3 -0.01 -0.05 -0.05 -0.04 3.06 2.90 3mpbB1 PHE 47 HD2 -0.63 -0.02 -0.11 -0.04 7.28 6.47 3mpbB1 PHE 47 HE2 -0.25 -0.02 -0.09 -0.04 7.38 6.98 3mpbB1 PHE 47 HZ 0.18 0.06 -0.09 -0.04 7.32 7.44 3mpbB1 ASP 48 H 0.04 0.70 -0.02 -0.55 8.40 8.58 3mpbB1 ASP 48 HA 0.13 0.03 0.37 -0.75 4.63 4.40 3mpbB1 ASP 48 HB2 0.02 0.02 0.07 -0.04 2.71 2.78 3mpbB1 ASP 48 HB3 0.24 -0.06 -0.02 -0.04 2.70 2.81 3mpbB1 LEU 49 H -0.11 0.52 -0.21 -0.55 8.37 8.02 3mpbB1 LEU 49 HA 0.01 0.12 0.64 -0.75 4.35 4.37 3mpbB1 LEU 49 HB2 -0.17 0.08 -0.06 -0.04 1.64 1.45 3mpbB1 LEU 49 HB3 -0.08 -0.03 -0.05 -0.04 1.64 1.44 3mpbB1 LEU 49 HG -0.54 -0.02 -0.10 -0.04 1.64 0.94 3mpbB1 LEU 49 HD13 -0.36 -0.05 -0.32 -0.04 0.93 0.16 3mpbB1 LEU 49 HD23 0.04 0.05 -0.40 -0.04 0.89 0.54 3mpbB1 LYS 50 H 0.08 0.22 -0.49 -0.55 8.42 7.68 3mpbB1 LYS 50 HA 0.26 0.16 0.38 -0.75 4.32 4.35 3mpbB1 LYS 50 HB2 0.10 0.01 0.01 -0.04 1.87 1.95 3mpbB1 LYS 50 HB3 0.10 -0.10 0.03 -0.04 1.79 1.78 3mpbB1 LYS 50 HG2 0.14 0.18 0.07 -0.04 1.46 1.80 3mpbB1 LYS 50 HG3 0.11 -0.01 -0.23 -0.04 1.46 1.28 3mpbB1 LYS 50 HD2 0.13 -0.13 -0.08 -0.04 1.69 1.57 3mpbB1 LYS 50 HD3 0.02 -0.05 -0.13 -0.04 1.68 1.47 3mpbB1 LYS 50 HE2 0.03 0.03 0.06 -0.04 2.99 3.07 3mpbB1 LYS 50 HE3 0.08 0.02 0.00 -0.04 2.99 3.05 3mpbB1 LEU 51 H 0.02 0.27 -0.02 -0.55 8.37 8.10 3mpbB1 LEU 51 HA -0.00 0.07 0.51 -0.75 4.35 4.17 3mpbB1 LEU 51 HB2 -0.08 -0.12 0.04 -0.04 1.64 1.43 3mpbB1 LEU 51 HB3 0.16 0.14 0.05 -0.04 1.64 1.95 3mpbB1 LEU 51 HG -0.11 0.03 -0.12 -0.04 1.64 1.40 3mpbB1 LEU 51 HD13 -0.10 -0.01 -0.13 -0.04 0.93 0.66 3mpbB1 LEU 51 HD23 -0.02 0.01 -0.37 -0.04 0.89 0.46 3mpbB1 GLY 52 H -0.43 0.47 0.33 -0.55 8.43 8.25 3mpbB1 GLY 52 HA2 -1.69 -0.00 0.26 -0.51 4.01 2.07 3mpbB1 GLY 52 HA3 -0.02 0.18 0.63 -0.51 4.01 4.29 3mpbB1 TRP 53 H 0.08 0.21 0.20 -0.55 7.97 7.91 3mpbB1 TRP 53 HA 0.14 0.25 0.51 -0.75 4.62 4.76 3mpbB1 TRP 53 HB2 0.08 0.06 0.15 -0.04 3.23 3.48 3mpbB1 TRP 53 HB3 0.11 -0.04 -0.02 -0.04 3.23 3.24 3mpbB1 TRP 53 HD1 0.29 0.09 0.09 -0.04 7.22 7.64 3mpbB1 TRP 53 HE1 0.21 0.68 0.21 -0.04 10.20 11.26 3mpbB1 TRP 53 HE3 0.27 0.09 0.02 -0.04 7.59 7.93 3mpbB1 TRP 53 HZ2 -0.01 0.05 -0.03 -0.04 7.44 7.40 3mpbB1 TRP 53 HZ3 0.12 -0.02 -0.17 -0.04 7.13 7.01 3mpbB1 TRP 53 HH2 -0.03 -0.01 -0.13 -0.04 7.19 6.98 3mpbB1 ASP 54 H 0.44 0.60 0.38 -0.55 8.40 9.28 3mpbB1 ASP 54 HA 0.18 0.01 0.83 -0.75 4.63 4.89 3mpbB1 ASP 54 HB2 0.16 0.11 -0.17 -0.04 2.71 2.77 3mpbB1 ASP 54 HB3 0.20 -0.06 0.07 -0.04 2.70 2.87 3mpbB1 VAL 55 H 0.12 0.21 0.19 -0.55 8.24 8.20 3mpbB1 VAL 55 HA 0.16 0.31 1.05 -0.75 4.13 4.89 3mpbB1 VAL 55 HB -0.02 -0.05 0.11 -0.04 2.12 2.12 3mpbB1 VAL 55 HG13 -0.15 0.00 -0.09 -0.04 0.97 0.70 3mpbB1 VAL 55 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.81 3mpbB1 THR 56 H 0.12 0.58 0.34 -0.55 8.28 8.77 3mpbB1 THR 56 HA -0.04 0.10 0.91 -0.75 4.39 4.61 3mpbB1 THR 56 HB -0.14 0.06 -0.07 -0.04 4.32 4.13 3mpbB1 THR 56 HG23 -0.75 0.02 -0.03 -0.04 1.22 0.42 3mpbB1 ALA 57 H -0.04 0.16 0.14 -0.55 8.40 8.11 3mpbB1 ALA 57 HA 0.14 0.37 0.97 -0.75 4.34 5.07 3mpbB1 ALA 57 HB3 0.15 -0.02 0.06 -0.04 1.41 1.56 3mpbB1 PHE 58 H -0.40 0.02 -0.09 -0.55 8.34 7.32 3mpbB1 PHE 58 HA -0.18 0.16 0.23 -0.75 4.62 4.08 3mpbB1 PHE 58 HB2 -0.11 0.11 -0.21 -0.04 3.15 2.90 3mpbB1 PHE 58 HB3 -0.31 0.01 0.06 -0.04 3.06 2.78 3mpbB1 PHE 58 HD2 -0.22 0.04 -0.37 -0.04 7.28 6.69 3mpbB1 PHE 58 HE2 0.05 0.04 -0.23 -0.04 7.38 7.20 3mpbB1 PHE 58 HZ 0.04 -0.01 -0.13 -0.04 7.32 7.18 3mpbB1 GLY 59 H -0.04 -0.03 -0.18 -0.55 8.43 7.63 3mpbB1 GLY 59 HA2 -0.03 -0.02 0.34 -0.51 4.01 3.79 3mpbB1 GLY 59 HA3 -0.06 -0.09 0.45 -0.51 4.01 3.80 3mpbB1 ARG 60 H 0.01 0.39 -0.62 -0.55 8.46 7.69 3mpbB1 ARG 60 HA -0.03 0.18 0.86 -0.75 4.34 4.60 3mpbB1 ASN 61 H 0.00 0.14 0.11 -0.55 8.53 8.23 3mpbB1 ASN 61 HA 0.03 0.26 1.01 -0.75 4.76 5.30 3mpbB1 ASN 61 HB2 0.01 -0.03 0.21 -0.04 2.88 3.03 3mpbB1 ASN 61 HB3 0.00 0.08 -0.07 -0.04 2.79 2.76 3mpbB1 ASN 61 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 3mpbB1 ASN 61 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 3mpbB1 ASN 62 H 0.06 0.23 -0.13 -0.55 8.53 8.15 3mpbB1 ASN 62 HA 0.07 0.15 0.77 -0.75 4.76 5.00 3mpbB1 ASN 62 HB2 0.04 0.06 -0.03 -0.04 2.88 2.90 3mpbB1 ASN 62 HB3 0.08 0.03 0.21 -0.04 2.79 3.06 3mpbB1 ASN 62 HD21 0.01 0.03 0.00 -0.04 7.03 7.03 3mpbB1 ASN 62 HD22 0.02 0.04 0.02 -0.04 7.74 7.77 3mpbB1 PHE 63 H 0.20 0.17 -0.05 -0.55 8.34 8.11 3mpbB1 PHE 63 HA 0.04 0.36 0.37 -0.75 4.62 4.63 3mpbB1 PHE 63 HB2 -0.01 0.01 0.06 -0.04 3.15 3.16 3mpbB1 PHE 63 HB3 -0.02 -0.07 0.06 -0.04 3.06 2.99 3mpbB1 PHE 63 HD2 -0.04 0.01 -0.15 -0.04 7.28 7.06 3mpbB1 PHE 63 HE2 -0.06 0.02 -0.06 -0.04 7.38 7.25 3mpbB1 PHE 63 HZ -0.05 0.00 -0.16 -0.04 7.32 7.07 3mpbB1 ALA 64 H 0.12 0.02 -0.23 -0.55 8.40 7.76 3mpbB1 ALA 64 HA -0.14 0.06 0.23 -0.75 4.34 3.73 3mpbB1 ALA 64 HB3 0.01 -0.00 0.00 -0.04 1.41 1.37 3mpbB1 ALA 65 H -0.03 0.12 -0.39 -0.55 8.40 7.55 3mpbB1 ALA 65 HA -0.18 0.20 0.73 -0.75 4.34 4.34 3mpbB1 ALA 65 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.40 3mpbB1 HIS 66 H 0.02 0.56 0.06 -0.55 8.41 8.51 3mpbB1 HIS 66 HA -0.05 0.30 0.96 -0.75 4.63 5.10 3mpbB1 HIS 66 HB2 0.01 -0.11 0.11 -0.04 3.26 3.23 3mpbB1 HIS 66 HB3 0.02 0.03 0.00 -0.04 3.20 3.21 3mpbB1 HIS 66 HD2 -0.17 0.02 -0.06 -0.04 6.97 6.72 3mpbB1 HIS 66 HE1 -0.10 -0.05 -0.05 -0.04 7.75 7.51 3mpbB1 GLY 67 H 0.05 0.43 0.11 -0.55 8.43 8.48 3mpbB1 GLY 67 HA2 0.06 0.07 0.59 -0.51 4.01 4.22 3mpbB1 GLY 67 HA3 -0.57 0.01 0.38 -0.51 4.01 3.33 3mpbB1 LEU 68 H 0.05 0.44 0.35 -0.55 8.37 8.66 3mpbB1 LEU 68 HA 0.11 0.13 0.63 -0.75 4.35 4.47 3mpbB1 LEU 68 HB2 0.38 0.12 -0.26 -0.04 1.64 1.84 3mpbB1 LEU 68 HB3 0.13 -0.08 -0.07 -0.04 1.64 1.58 3mpbB1 LEU 68 HG 0.28 -0.02 -0.25 -0.04 1.64 1.61 3mpbB1 LEU 68 HD13 0.38 0.01 -0.01 -0.04 0.93 1.27 3mpbB1 LEU 68 HD23 0.42 -0.01 -0.14 -0.04 0.89 1.12 3mpbB1 THR 69 H 0.22 0.44 0.29 -0.55 8.28 8.68 3mpbB1 THR 69 HA 0.27 0.27 1.12 -0.75 4.39 5.30 3mpbB1 THR 69 HB 0.26 -0.02 0.20 -0.04 4.32 4.72 3mpbB1 THR 69 HG23 0.28 0.01 -0.02 -0.04 1.22 1.44 3mpbB1 LEU 70 H 0.37 0.64 0.42 -0.55 8.37 9.25 3mpbB1 LEU 70 HA 0.37 0.20 1.03 -0.75 4.35 5.19 3mpbB1 LEU 70 HB2 0.22 -0.03 -0.04 -0.04 1.64 1.74 3mpbB1 LEU 70 HB3 0.22 0.01 -0.05 -0.04 1.64 1.78 3mpbB1 LEU 70 HG 0.27 0.04 -0.46 -0.04 1.64 1.45 3mpbB1 LEU 70 HD13 0.18 0.01 -0.27 -0.04 0.93 0.81 3mpbB1 LEU 70 HD23 0.22 0.01 -0.17 -0.04 0.89 0.90 3mpbB1 PHE 71 H 0.31 0.71 0.36 -0.55 8.34 9.17 3mpbB1 PHE 71 HA -0.10 0.24 0.57 -0.75 4.62 4.57 3mpbB1 PHE 71 HB2 -0.46 0.01 -0.04 -0.04 3.15 2.62 3mpbB1 PHE 71 HB3 -0.18 -0.04 0.12 -0.04 3.06 2.92 3mpbB1 PHE 71 HD2 -1.58 -0.02 -0.23 -0.04 7.28 5.41 3mpbB1 PHE 71 HE2 -0.81 0.05 -0.02 -0.04 7.38 6.56 3mpbB1 PHE 71 HZ -1.39 -0.05 -0.12 -0.04 7.32 5.71 3mpbB1 THR 72 H -0.42 0.68 0.21 -0.55 8.28 8.21 3mpbB1 THR 72 HA 0.03 0.12 0.91 -0.75 4.39 4.70 3mpbB1 THR 72 HB -0.07 0.04 0.29 -0.04 4.32 4.54 3mpbB1 THR 72 HG23 0.02 0.00 -0.08 -0.04 1.22 1.13 3mpbB1 LEU 73 H 0.09 0.60 0.48 -0.55 8.37 9.00 3mpbB1 LEU 73 HA 0.27 0.03 0.51 -0.75 4.35 4.40 3mpbB1 LEU 73 HB2 0.09 0.07 0.08 -0.04 1.64 1.84 3mpbB1 LEU 73 HB3 0.11 -0.03 0.03 -0.04 1.64 1.71 3mpbB1 LEU 73 HG 0.20 0.03 -0.05 -0.04 1.64 1.79 3mpbB1 LEU 73 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.76 3mpbB1 LEU 73 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.89 3mpbB1 ARG 74 H 0.07 0.39 0.24 -0.55 8.46 8.60 3mpbB1 ARG 74 HA 0.02 0.10 0.58 -0.75 4.34 4.29 3mpbB1 ARG 74 HB2 0.04 0.01 0.09 -0.04 1.90 1.99 3mpbB1 ARG 74 HB3 0.09 0.13 -0.17 -0.04 1.80 1.80 3mpbB1 ARG 74 HG2 0.11 -0.15 -0.01 -0.04 1.67 1.58 3mpbB1 ARG 74 HG3 0.16 0.05 -0.30 -0.04 1.67 1.55 3mpbB1 ARG 74 HD2 0.23 0.01 -0.17 -0.04 3.22 3.24 3mpbB1 ARG 74 HD3 0.20 0.02 -0.10 -0.04 3.22 3.30 3mpbB1 ASN 75 H -0.08 0.33 0.24 -0.55 8.53 8.47 3mpbB1 ASN 75 HA -0.04 0.11 0.65 -0.75 4.76 4.73 3mpbB1 ASN 75 HB2 -0.01 0.04 -0.50 -0.04 2.88 2.37 3mpbB1 ASN 75 HB3 -0.06 -0.01 -0.16 -0.04 2.79 2.53 3mpbB1 ASN 75 HD21 0.04 0.34 0.19 -0.04 7.03 7.56 3mpbB1 ASN 75 HD22 0.01 0.27 0.05 -0.04 7.74 8.04 3mpbB1 GLY 76 H -0.04 0.13 0.08 -0.55 8.43 8.05 3mpbB1 GLY 76 HA2 -0.03 0.01 0.67 -0.51 4.01 4.15 3mpbB1 GLY 76 HA3 -0.05 0.44 0.31 -0.51 4.01 4.20 3mpbB1 SER 77 H 0.11 0.64 0.18 -0.55 8.46 8.84 3mpbB1 SER 77 HA 0.11 0.10 0.50 -0.75 4.49 4.45 3mpbB1 SER 77 HB2 0.09 0.03 -0.20 -0.04 3.95 3.83 3mpbB1 SER 77 HB3 0.09 -0.00 -0.08 -0.04 3.93 3.89 3mpbB1 ALA 78 H 0.09 0.16 0.14 -0.55 8.40 8.24 3mpbB1 ALA 78 HA 0.07 0.10 0.22 -0.75 4.34 3.98 3mpbB1 ALA 78 HB3 0.09 0.00 0.06 -0.04 1.41 1.52 3mpbB1 LYS 79 H 0.05 0.01 -0.16 -0.55 8.42 7.77 3mpbB1 LYS 79 HA 0.03 0.20 0.64 -0.75 4.32 4.44 3mpbB1 LYS 79 HB2 0.03 -0.02 0.08 -0.04 1.87 1.92 3mpbB1 LYS 79 HB3 0.01 0.02 -0.00 -0.04 1.79 1.78 3mpbB1 LYS 79 HG2 0.01 0.02 0.00 -0.04 1.46 1.45 3mpbB1 LYS 79 HG3 0.02 0.02 -0.09 -0.04 1.46 1.37 3mpbB1 LYS 79 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 3mpbB1 LYS 79 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 3mpbB1 LYS 79 HE2 0.02 0.00 0.00 -0.04 2.99 2.98 3mpbB1 LYS 79 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 3mpbB1 GLY 80 H 0.04 0.01 -0.37 -0.55 8.43 7.56 3mpbB1 GLY 80 HA2 0.03 0.17 0.17 -0.51 4.01 3.87 3mpbB1 GLY 80 HA3 0.02 0.20 0.75 -0.51 4.01 4.47 3mpbB1 MET 81 H 0.02 0.13 -0.11 -0.55 8.47 7.96 3mpbB1 MET 81 HA -0.04 0.13 0.63 -0.75 4.52 4.48 3mpbB1 MET 81 HB2 -0.01 -0.01 -0.07 -0.04 2.15 2.02 3mpbB1 MET 81 HB3 -0.04 0.03 -0.05 -0.04 2.03 1.93 3mpbB1 MET 81 HG2 -0.01 0.03 -0.49 -0.04 2.63 2.12 3mpbB1 MET 81 HG3 -0.02 0.00 -0.11 -0.04 2.56 2.39 3mpbB1 MET 81 HE3 -0.05 -0.01 0.01 -0.04 2.10 2.01 3mpbB1 PRO 82 HA -0.14 0.11 0.34 -0.51 4.44 4.24 3mpbB1 PRO 82 HB2 -0.40 0.04 0.08 -0.04 2.28 1.95 3mpbB1 PRO 82 HB3 -0.18 0.05 0.09 -0.04 2.02 1.93 3mpbB1 PRO 82 HG2 -0.94 0.02 -0.03 -0.04 2.03 1.04 3mpbB1 PRO 82 HG3 -0.23 0.06 0.04 -0.04 2.03 1.86 3mpbB1 PRO 82 HD2 -0.02 0.08 0.34 -0.04 3.68 4.04 3mpbB1 PRO 82 HD3 -0.06 0.13 0.11 -0.04 3.65 3.79 3mpbB1 TYR 83 H -0.00 0.12 -0.27 -0.55 8.29 7.59 3mpbB1 TYR 83 HA -0.03 0.18 0.95 -0.75 4.56 4.91 3mpbB1 TYR 83 HB2 -0.03 -0.10 0.11 -0.04 3.06 3.00 3mpbB1 TYR 83 HB3 -0.05 0.07 0.07 -0.04 2.98 3.03 3mpbB1 TYR 83 HD2 -0.02 0.01 -0.06 -0.04 7.15 7.04 3mpbB1 TYR 83 HE2 -0.02 0.02 -0.07 -0.04 6.85 6.74 3mpbB1 VAL 84 H 0.02 0.18 0.13 -0.55 8.24 8.03 3mpbB1 VAL 84 HA 0.01 0.29 0.09 -0.75 4.13 3.77 3mpbB1 VAL 84 HB 0.00 -0.00 0.09 -0.04 2.12 2.17 3mpbB1 VAL 84 HG13 -0.01 0.05 0.04 -0.04 0.97 1.00 3mpbB1 VAL 84 HG23 0.00 -0.02 0.02 -0.04 0.95 0.92 3mpbB1 LYS 85 H -0.02 -0.03 -0.29 -0.55 8.42 7.52 3mpbB1 LYS 85 HA -0.15 -0.03 0.37 -0.75 4.32 3.76 3mpbB1 LYS 85 HB2 -0.18 -0.04 0.09 -0.04 1.87 1.70 3mpbB1 LYS 85 HB3 -0.21 0.07 -0.00 -0.04 1.79 1.60 3mpbB1 LYS 85 HG2 -1.14 -0.15 -0.10 -0.04 1.46 0.02 3mpbB1 LYS 85 HG3 -1.04 -0.04 0.03 -0.04 1.46 0.37 3mpbB1 LYS 85 HD2 -0.31 0.26 -0.10 -0.04 1.69 1.50 3mpbB1 LYS 85 HD3 -0.68 -0.02 -0.10 -0.04 1.68 0.84 3mpbB1 LYS 85 HE2 -0.15 -0.02 0.00 -0.04 2.99 2.78 3mpbB1 LYS 85 HE3 -0.15 -0.04 0.04 -0.04 2.99 2.80 3mpbB1 CYS 86 H -0.04 0.07 0.21 -0.55 8.50 8.19 3mpbB1 CYS 86 HA 0.01 0.21 0.67 -0.75 4.58 4.71 3mpbB1 CYS 86 HB2 0.06 0.01 0.17 -0.04 2.97 3.17 3mpbB1 CYS 86 HB3 0.06 0.03 0.15 -0.04 2.97 3.17 3mpbB1 TYR 87 H -0.43 0.03 -0.21 -0.55 8.29 7.12 3mpbB1 TYR 87 HA 0.02 0.32 0.97 -0.75 4.56 5.11 3mpbB1 TYR 87 HB2 0.01 0.11 0.04 -0.04 3.06 3.17 3mpbB1 TYR 87 HB3 0.01 -0.02 -0.09 -0.04 2.98 2.84 3mpbB1 TYR 87 HD2 0.01 0.00 -0.20 -0.04 7.15 6.92 3mpbB1 TYR 87 HE2 0.01 0.00 -0.05 -0.04 6.85 6.77 3mpbB1 ALA 88 H 0.15 0.68 0.20 -0.55 8.40 8.88 3mpbB1 ALA 88 HA 0.07 0.12 0.46 -0.75 4.34 4.23 3mpbB1 ALA 88 HB3 0.04 0.01 -0.04 -0.04 1.41 1.38 3mpbB1 GLU 89 H 0.08 0.41 0.27 -0.55 8.60 8.81 3mpbB1 GLU 89 HA 0.06 0.37 0.96 -0.75 4.29 4.92 3mpbB1 GLU 89 HB2 0.07 0.00 0.01 -0.04 2.09 2.14 3mpbB1 GLU 89 HB3 0.08 -0.11 0.09 -0.04 1.99 2.01 3mpbB1 GLU 89 HG2 0.03 0.02 -0.17 -0.04 2.34 2.19 3mpbB1 GLU 89 HG3 0.02 0.07 0.11 -0.04 2.34 2.50 3mpbB1 LYS 90 H 0.05 0.66 0.42 -0.55 8.42 9.00 3mpbB1 LYS 90 HA 0.08 0.18 1.13 -0.75 4.32 4.96 3mpbB1 LYS 90 HB2 0.09 -0.04 0.02 -0.04 1.87 1.90 3mpbB1 LYS 90 HB3 0.12 0.02 -0.02 -0.04 1.79 1.87 3mpbB1 LYS 90 HG2 0.07 0.01 -0.06 -0.04 1.46 1.44 3mpbB1 LYS 90 HG3 0.07 -0.05 -0.29 -0.04 1.46 1.16 3mpbB1 LYS 90 HD2 0.12 0.00 -0.14 -0.04 1.69 1.63 3mpbB1 LYS 90 HD3 0.13 -0.01 -0.15 -0.04 1.68 1.61 3mpbB1 LYS 90 HE2 0.08 0.04 -0.11 -0.04 2.99 2.95 3mpbB1 LYS 90 HE3 0.07 -0.01 -0.14 -0.04 2.99 2.87 3mpbB1 ILE 91 H 0.12 0.60 0.40 -0.55 8.25 8.81 3mpbB1 ILE 91 HA 0.01 0.25 0.91 -0.75 4.18 4.60 3mpbB1 ILE 91 HB -0.12 0.00 0.02 -0.04 1.89 1.75 3mpbB1 ILE 91 HG12 -0.55 -0.01 -0.05 -0.04 1.49 0.84 3mpbB1 ILE 91 HG13 -0.50 0.02 -0.10 -0.04 1.21 0.59 3mpbB1 ILE 91 HG23 -0.25 -0.00 0.01 -0.04 0.93 0.65 3mpbB1 ILE 91 HD13 -0.13 0.05 -0.03 -0.04 0.88 0.73 3mpbB1 MET 92 H 0.14 0.58 0.34 -0.55 8.47 8.99 3mpbB1 MET 92 HA 0.46 0.17 1.11 -0.75 4.52 5.51 3mpbB1 MET 92 HB2 0.20 0.02 -0.00 -0.04 2.15 2.33 3mpbB1 MET 92 HB3 0.30 0.06 0.03 -0.04 2.03 2.38 3mpbB1 MET 92 HG2 0.26 -0.01 -0.13 -0.04 2.63 2.72 3mpbB1 MET 92 HG3 0.21 -0.14 -0.69 -0.04 2.56 1.90 3mpbB1 MET 92 HE3 0.29 0.00 -0.18 -0.04 2.10 2.18 3mpbB1 HIS 93 H 0.44 0.65 0.31 -0.55 8.41 9.27 3mpbB1 HIS 93 HA 0.33 0.22 0.89 -0.75 4.63 5.31 3mpbB1 HIS 93 HB2 0.30 0.03 -0.06 -0.04 3.26 3.49 3mpbB1 HIS 93 HB3 0.16 -0.05 0.16 -0.04 3.20 3.42 3mpbB1 HIS 93 HD2 -0.39 0.13 -0.26 -0.04 6.97 6.41 3mpbB1 HIS 93 HE1 -0.14 0.01 -0.15 -0.04 7.75 7.43 3mpbB1 VAL 94 H 0.29 0.83 0.27 -0.55 8.24 9.08 3mpbB1 VAL 94 HA 0.10 0.16 0.97 -0.75 4.13 4.61 3mpbB1 VAL 94 HB 0.18 -0.04 0.12 -0.04 2.12 2.35 3mpbB1 VAL 94 HG13 0.22 0.03 -0.10 -0.04 0.97 1.08 3mpbB1 VAL 94 HG23 0.35 0.00 -0.16 -0.04 0.95 1.10 3mpbB1 ARG 95 H -0.13 0.22 0.05 -0.55 8.46 8.05 3mpbB1 ARG 95 HA -0.10 -0.02 0.55 -0.75 4.34 4.01 3mpbB1 ARG 95 HB2 -0.19 0.08 0.05 -0.04 1.90 1.80 3mpbB1 ARG 95 HB3 -0.12 0.06 0.02 -0.04 1.80 1.72 3mpbB1 ARG 95 HG2 -0.30 -0.02 -0.02 -0.04 1.67 1.28 3mpbB1 ARG 95 HG3 -0.72 -0.03 -0.14 -0.04 1.67 0.74 3mpbB1 ARG 95 HD2 -0.14 0.03 -0.09 -0.04 3.22 2.98 3mpbB1 ARG 95 HD3 -0.09 0.01 -0.05 -0.04 3.22 3.05 3mpbB1 ASP 96 H 0.00 0.02 0.08 -0.55 8.40 7.95 3mpbB1 ASP 96 HA 0.09 0.12 0.27 -0.75 4.63 4.36 3mpbB1 ASP 96 HB2 0.04 -0.08 0.03 -0.04 2.71 2.66 3mpbB1 ASP 96 HB3 0.01 0.05 0.07 -0.04 2.70 2.79 3mpbB1 ALA 97 H 0.14 0.50 0.16 -0.55 8.40 8.66 3mpbB1 ALA 97 HA 0.10 0.06 0.35 -0.75 4.34 4.10 3mpbB1 ALA 97 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.39 3mpbB1 GLN 98 H 0.02 0.49 -0.40 -0.55 8.47 8.03 3mpbB1 GLN 98 HA -0.15 0.26 0.73 -0.75 4.36 4.44 3mpbB1 GLN 98 HB2 -0.14 -0.02 -0.01 -0.04 2.15 1.94 3mpbB1 GLN 98 HB3 -0.05 -0.12 0.14 -0.04 2.02 1.94 3mpbB1 GLN 98 HG2 -0.13 0.15 -0.21 -0.04 2.40 2.17 3mpbB1 GLN 98 HG3 -0.28 0.12 -0.25 -0.04 2.39 1.94 3mpbB1 GLN 98 HE21 -1.54 -0.16 -0.24 -0.04 6.97 4.99 3mpbB1 GLN 98 HE22 -1.10 0.58 -0.20 -0.04 7.69 6.93 3mpbB1 VAL 99 H -0.27 0.61 0.31 -0.55 8.24 8.34 3mpbB1 VAL 99 HA 0.10 0.23 0.86 -0.75 4.13 4.57 3mpbB1 VAL 99 HB -0.58 0.09 0.21 -0.04 2.12 1.80 3mpbB1 VAL 99 HG13 -0.03 -0.04 -0.32 -0.04 0.97 0.54 3mpbB1 VAL 99 HG23 -0.40 0.01 -0.11 -0.04 0.95 0.41 3mpbB1 THR 100 H -0.18 0.67 0.37 -0.55 8.28 8.59 3mpbB1 THR 100 HA -0.53 0.11 0.77 -0.75 4.39 3.99 3mpbB1 THR 100 HB -1.30 -0.11 0.23 -0.04 4.32 3.10 3mpbB1 THR 100 HG23 -0.19 0.03 -0.12 -0.04 1.22 0.90 3mpbB1 PRO 101 HA -0.06 -0.01 0.32 -0.51 4.44 4.18 3mpbB1 PRO 101 HB2 -0.10 0.06 -0.08 -0.04 2.28 2.13 3mpbB1 PRO 101 HB3 -0.15 -0.02 0.07 -0.04 2.02 1.88 3mpbB1 PRO 101 HG2 -0.60 0.05 -0.01 -0.04 2.03 1.43 3mpbB1 PRO 101 HG3 -0.21 0.05 -0.00 -0.04 2.03 1.83 3mpbB1 PRO 101 HD2 -1.89 0.06 0.08 -0.04 3.68 1.89 3mpbB1 PRO 101 HD3 -1.02 0.29 0.19 -0.04 3.65 3.07 3mpbB1 MET 102 H -0.01 0.02 0.14 -0.55 8.47 8.07 3mpbB1 MET 102 HA 0.01 0.28 0.28 -0.75 4.52 4.34 3mpbB1 MET 102 HB2 -0.03 -0.01 0.08 -0.04 2.15 2.14 3mpbB1 MET 102 HB3 -0.15 -0.10 0.12 -0.04 2.03 1.85 3mpbB1 MET 102 HG2 -0.38 -0.03 -0.10 -0.04 2.63 2.07 3mpbB1 MET 102 HG3 -0.29 0.01 -0.20 -0.04 2.56 2.04 3mpbB1 MET 102 HE3 0.31 -0.01 -0.16 -0.04 2.10 2.20 3mpbB1 HIS 103 H -0.28 0.52 0.41 -0.55 8.41 8.52 3mpbB1 HIS 103 HA -0.17 0.14 0.76 -0.75 4.63 4.61 3mpbB1 HIS 103 HB2 -1.07 -0.03 -0.17 -0.04 3.26 1.96 3mpbB1 HIS 103 HB3 -0.96 0.04 -0.32 -0.04 3.20 1.91 3mpbB1 HIS 103 HD2 -1.02 -0.02 -0.33 -0.04 6.97 5.55 3mpbB1 HIS 103 HE1 0.13 -0.06 -0.11 -0.04 7.75 7.65 3mpbB1 PHE 104 H -0.80 0.53 0.26 -0.55 8.34 7.78 3mpbB1 PHE 104 HA -0.55 0.32 0.62 -0.75 4.62 4.26 3mpbB1 PHE 104 HB2 -0.41 -0.15 -0.13 -0.04 3.15 2.42 3mpbB1 PHE 104 HB3 -0.65 0.02 -0.56 -0.04 3.06 1.83 3mpbB1 PHE 104 HD2 -1.52 -0.02 -0.45 -0.04 7.28 5.25 3mpbB1 PHE 104 HE2 -1.85 -0.01 -0.13 -0.04 7.38 5.36 3mpbB1 PHE 104 HZ -1.01 -0.00 -0.06 -0.04 7.32 6.20 3mpbB1 HIS 105 H 0.04 0.21 0.16 -0.55 8.41 8.27 3mpbB1 HIS 105 HA -0.06 0.35 1.04 -0.75 4.63 5.20 3mpbB1 HIS 105 HB2 0.11 0.23 0.10 -0.04 3.26 3.66 3mpbB1 HIS 105 HB3 0.12 -0.22 0.18 -0.04 3.20 3.24 3mpbB1 HIS 105 HD2 0.25 0.10 -0.09 -0.04 6.97 7.18 3mpbB1 HIS 105 HE1 0.14 -0.04 -0.17 -0.04 7.75 7.63 3mpbB1 TRP 106 H 0.21 0.25 0.15 -0.55 7.97 8.02 3mpbB1 TRP 106 HA 0.17 0.11 0.55 -0.75 4.62 4.70 3mpbB1 TRP 106 HB2 0.13 -0.04 0.12 -0.04 3.23 3.40 3mpbB1 TRP 106 HB3 0.10 0.02 0.04 -0.04 3.23 3.36 3mpbB1 TRP 106 HD1 0.14 0.04 0.04 -0.04 7.22 7.40 3mpbB1 TRP 106 HE1 0.12 0.06 -0.15 -0.04 10.20 10.18 3mpbB1 TRP 106 HE3 0.09 0.00 0.01 -0.04 7.59 7.65 3mpbB1 TRP 106 HZ2 -0.06 0.02 -0.05 -0.04 7.44 7.30 3mpbB1 TRP 106 HZ3 0.03 -0.00 -0.03 -0.04 7.13 7.09 3mpbB1 TRP 106 HH2 0.01 0.01 -0.05 -0.04 7.19 7.12 3mpbB1 ARG 107 H 0.30 -0.09 -0.02 -0.55 8.46 8.10 3mpbB1 ARG 107 HA 0.16 0.26 0.84 -0.75 4.34 4.85 3mpbB1 ARG 107 HB2 0.20 -0.03 -0.10 -0.04 1.90 1.92 3mpbB1 ARG 107 HB3 0.16 -0.04 0.04 -0.04 1.80 1.93 3mpbB1 ARG 107 HG2 0.09 -0.01 -0.09 -0.04 1.67 1.62 3mpbB1 ARG 107 HG3 0.10 0.01 -0.02 -0.04 1.67 1.72 3mpbB1 ARG 107 HD2 0.08 0.03 -0.02 -0.04 3.22 3.27 3mpbB1 ARG 107 HD3 0.10 -0.03 -0.07 -0.04 3.22 3.18 3mpbB1 LYS 108 H 0.16 -0.10 0.09 -0.55 8.42 8.02 3mpbB1 LYS 108 HA 0.05 0.04 0.30 -0.75 4.32 3.96 3mpbB1 LYS 108 HB2 -0.02 0.03 0.09 -0.04 1.87 1.92 3mpbB1 LYS 108 HB3 -0.16 -0.06 0.05 -0.04 1.79 1.58 3mpbB1 LYS 108 HG2 -0.06 -0.02 -0.50 -0.04 1.46 0.84 3mpbB1 LYS 108 HG3 -0.01 0.13 -0.19 -0.04 1.46 1.35 3mpbB1 LYS 108 HD2 -0.06 0.00 -0.21 -0.04 1.69 1.38 3mpbB1 LYS 108 HD3 -0.09 -0.08 -0.13 -0.04 1.68 1.34 3mpbB1 LYS 108 HE2 -0.99 -0.03 -0.12 -0.04 2.99 1.81 3mpbB1 LYS 108 HE3 -0.40 0.02 -0.21 -0.04 2.99 2.36 3mpbB1 ARG 109 H 0.04 0.09 0.28 -0.55 8.46 8.32 3mpbB1 ARG 109 HA 0.04 0.31 0.82 -0.75 4.34 4.76 3mpbB1 ARG 109 HB2 0.03 0.08 0.15 -0.04 1.90 2.12 3mpbB1 ARG 109 HB3 0.03 -0.10 0.20 -0.04 1.80 1.89 3mpbB1 ARG 109 HG2 0.01 -0.04 -0.28 -0.04 1.67 1.32 3mpbB1 ARG 109 HG3 0.01 0.04 -0.12 -0.04 1.67 1.55 3mpbB1 ARG 109 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.11 3mpbB1 ARG 109 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 3mpbB1 GLU 110 H 0.00 0.62 0.21 -0.55 8.60 8.89 3mpbB1 GLU 110 HA 0.00 0.17 1.04 -0.75 4.29 4.75 3mpbB1 GLU 110 HB2 0.00 0.02 -0.16 -0.04 2.09 1.90 3mpbB1 GLU 110 HB3 -0.01 -0.02 -0.28 -0.04 1.99 1.64 3mpbB1 GLU 110 HG2 0.02 0.10 -0.03 -0.04 2.34 2.39 3mpbB1 GLU 110 HG3 -0.07 -0.04 -0.10 -0.04 2.34 2.08 3mpbB1 ASP 111 H -0.01 0.90 0.38 -0.55 8.40 9.13 3mpbB1 ASP 111 HA -0.05 0.32 1.12 -0.75 4.63 5.26 3mpbB1 ASP 111 HB2 -0.02 0.03 0.22 -0.04 2.71 2.90 3mpbB1 ASP 111 HB3 -0.04 -0.02 -0.08 -0.04 2.70 2.52 3mpbB1 ILE 112 H -0.08 0.54 0.28 -0.55 8.25 8.43 3mpbB1 ILE 112 HA -0.09 0.22 0.90 -0.75 4.18 4.47 3mpbB1 ILE 112 HB -0.15 -0.02 0.11 -0.04 1.89 1.79 3mpbB1 ILE 112 HG12 -0.08 0.01 -0.11 -0.04 1.49 1.27 3mpbB1 ILE 112 HG13 -0.10 -0.02 -0.19 -0.04 1.21 0.86 3mpbB1 ILE 112 HG23 -0.34 0.00 -0.18 -0.04 0.93 0.37 3mpbB1 ILE 112 HD13 -0.12 0.00 -0.12 -0.04 0.88 0.60 3mpbB1 ILE 113 H -0.08 0.66 0.34 -0.55 8.25 8.62 3mpbB1 ILE 113 HA -0.06 0.21 0.85 -0.75 4.18 4.42 3mpbB1 ILE 113 HB -0.04 -0.14 0.08 -0.04 1.89 1.74 3mpbB1 ILE 113 HG12 -0.04 0.00 -0.26 -0.04 1.49 1.15 3mpbB1 ILE 113 HG13 -0.05 -0.05 -0.67 -0.04 1.21 0.40 3mpbB1 ILE 113 HG23 -0.04 0.01 -0.34 -0.04 0.93 0.52 3mpbB1 ILE 113 HD13 -0.03 -0.03 -0.21 -0.04 0.88 0.57 3mpbB1 ASN 114 H -0.06 0.73 0.23 -0.55 8.53 8.88 3mpbB1 ASN 114 HA -0.04 0.13 0.87 -0.75 4.76 4.96 3mpbB1 ASN 114 HB2 -0.06 -0.01 -0.01 -0.04 2.88 2.76 3mpbB1 ASN 114 HB3 -0.04 0.10 0.06 -0.04 2.79 2.88 3mpbB1 ASN 114 HD21 0.01 0.53 -0.05 -0.04 7.03 7.48 3mpbB1 ASN 114 HD22 -0.03 0.29 -0.05 -0.04 7.74 7.91 3mpbB1 ARG 115 H -0.02 0.59 0.32 -0.55 8.46 8.79 3mpbB1 ARG 115 HA -0.02 0.07 0.69 -0.75 4.34 4.32 3mpbB1 ARG 115 HB2 -0.05 0.05 -0.09 -0.04 1.90 1.77 3mpbB1 ARG 115 HB3 -0.05 0.02 0.08 -0.04 1.80 1.80 3mpbB1 ARG 115 HG2 -0.04 -0.00 -0.13 -0.04 1.67 1.46 3mpbB1 ARG 115 HG3 -0.04 -0.07 -0.06 -0.04 1.67 1.46 3mpbB1 ARG 115 HD2 -0.07 0.02 -0.05 -0.04 3.22 3.07 3mpbB1 ARG 115 HD3 -0.05 0.02 -0.01 -0.04 3.22 3.14 3mpbB1 GLY 116 H -0.01 0.19 -0.02 -0.55 8.43 8.04 3mpbB1 GLY 116 HA2 0.05 0.02 0.22 -0.51 4.01 3.79 3mpbB1 GLY 116 HA3 0.06 0.19 0.80 -0.51 4.01 4.55 3mpbB1 GLY 117 H 0.17 0.17 0.20 -0.55 8.43 8.42 3mpbB1 GLY 117 HA2 0.31 -0.02 0.36 -0.51 4.01 4.15 3mpbB1 GLY 117 HA3 0.24 0.16 0.90 -0.51 4.01 4.79 3mpbB1 GLY 118 H 0.18 0.51 0.07 -0.55 8.43 8.64 3mpbB1 GLY 118 HA2 0.16 0.16 0.46 -0.51 4.01 4.28 3mpbB1 GLY 118 HA3 0.16 0.09 0.14 -0.51 4.01 3.90 3mpbB1 ASN 119 H 0.08 0.13 0.11 -0.55 8.53 8.30 3mpbB1 ASN 119 HA -0.03 0.31 0.91 -0.75 4.76 5.19 3mpbB1 ASN 119 HB2 -0.16 -0.11 0.09 -0.04 2.88 2.65 3mpbB1 ASN 119 HB3 -0.15 0.02 -0.11 -0.04 2.79 2.51 3mpbB1 ASN 119 HD21 -0.37 0.02 -0.04 -0.04 7.03 6.60 3mpbB1 ASN 119 HD22 -0.73 -0.05 -0.03 -0.04 7.74 6.90 3mpbB1 LEU 120 H -0.07 0.65 0.24 -0.55 8.37 8.64 3mpbB1 LEU 120 HA -0.08 0.20 0.97 -0.75 4.35 4.68 3mpbB1 LEU 120 HB2 -0.06 -0.02 -0.07 -0.04 1.64 1.45 3mpbB1 LEU 120 HB3 -0.12 -0.02 0.06 -0.04 1.64 1.51 3mpbB1 LEU 120 HG -0.12 0.11 -0.23 -0.04 1.64 1.37 3mpbB1 LEU 120 HD13 0.08 0.00 -0.29 -0.04 0.93 0.67 3mpbB1 LEU 120 HD23 -0.34 -0.01 -0.21 -0.04 0.89 0.28 3mpbB1 ILE 121 H -0.41 0.73 0.37 -0.55 8.25 8.40 3mpbB1 ILE 121 HA -0.36 0.27 0.86 -0.75 4.18 4.19 3mpbB1 ILE 121 HB -1.93 -0.04 0.07 -0.04 1.89 -0.05 3mpbB1 ILE 121 HG12 -0.27 0.01 -0.06 -0.04 1.49 1.13 3mpbB1 ILE 121 HG13 -0.05 -0.04 -0.08 -0.04 1.21 0.99 3mpbB1 ILE 121 HG23 -0.42 -0.00 -0.23 -0.04 0.93 0.24 3mpbB1 ILE 121 HD13 -0.18 0.01 -0.30 -0.04 0.88 0.37 3mpbB1 VAL 122 H -0.30 0.64 0.30 -0.55 8.24 8.33 3mpbB1 VAL 122 HA -0.17 0.31 1.13 -0.75 4.13 4.65 3mpbB1 VAL 122 HB -0.12 -0.05 0.08 -0.04 2.12 1.99 3mpbB1 VAL 122 HG13 0.04 0.01 -0.17 -0.04 0.97 0.81 3mpbB1 VAL 122 HG23 -0.12 0.00 -0.27 -0.04 0.95 0.52 3mpbB1 GLU 123 H -0.03 0.68 0.33 -0.55 8.60 9.03 3mpbB1 GLU 123 HA -0.06 0.37 0.95 -0.75 4.29 4.80 3mpbB1 GLU 123 HB2 0.28 -0.06 -0.04 -0.04 2.09 2.23 3mpbB1 GLU 123 HB3 0.33 -0.08 0.08 -0.04 1.99 2.28 3mpbB1 GLU 123 HG2 0.18 -0.04 -0.29 -0.04 2.34 2.15 3mpbB1 GLU 123 HG3 0.03 0.23 -0.18 -0.04 2.34 2.38 3mpbB1 LEU 124 H -0.18 0.47 0.16 -0.55 8.37 8.27 3mpbB1 LEU 124 HA 0.15 0.40 1.05 -0.75 4.35 5.19 3mpbB1 LEU 124 HB2 -0.09 -0.07 0.01 -0.04 1.64 1.46 3mpbB1 LEU 124 HB3 0.03 0.03 -0.05 -0.04 1.64 1.60 3mpbB1 LEU 124 HG -0.04 0.01 -0.40 -0.04 1.64 1.16 3mpbB1 LEU 124 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.69 3mpbB1 LEU 124 HD23 0.07 0.04 -0.16 -0.04 0.89 0.80 3mpbB1 TRP 125 H 0.36 0.69 0.27 -0.55 7.97 8.74 3mpbB1 TRP 125 HA 0.06 0.02 0.77 -0.75 4.62 4.72 3mpbB1 TRP 125 HB2 0.14 -0.03 0.02 -0.04 3.23 3.32 3mpbB1 TRP 125 HB3 0.08 0.09 0.13 -0.04 3.23 3.49 3mpbB1 TRP 125 HD1 0.03 0.03 -0.35 -0.04 7.22 6.88 3mpbB1 TRP 125 HE1 0.03 0.01 -0.16 -0.04 10.20 10.03 3mpbB1 TRP 125 HE3 0.03 0.29 0.02 -0.04 7.59 7.89 3mpbB1 TRP 125 HZ2 0.02 0.00 -0.06 -0.04 7.44 7.36 3mpbB1 TRP 125 HZ3 0.02 -0.01 -0.15 -0.04 7.13 6.94 3mpbB1 TRP 125 HH2 0.01 -0.01 -0.10 -0.04 7.19 7.05 3mpbB1 ASN 126 H 0.20 0.15 0.11 -0.55 8.53 8.45 3mpbB1 ASN 126 HA 0.08 0.15 0.82 -0.75 4.76 5.05 3mpbB1 ASN 126 HB2 0.11 -0.13 0.02 -0.04 2.88 2.84 3mpbB1 ASN 126 HB3 0.04 0.11 0.08 -0.04 2.79 2.98 3mpbB1 ASN 126 HD21 0.03 0.36 -0.09 -0.04 7.03 7.29 3mpbB1 ASN 126 HD22 0.06 -0.16 -0.20 -0.04 7.74 7.40 3mpbB1 ALA 127 H -0.07 0.29 0.24 -0.55 8.40 8.31 3mpbB1 ALA 127 HA 0.24 0.25 0.88 -0.75 4.34 4.96 3mpbB1 ALA 127 HB3 -0.30 0.01 0.09 -0.04 1.41 1.17 3mpbB1 ASP 128 H 0.11 0.56 0.11 -0.55 8.40 8.63 3mpbB1 ASP 128 HA 0.03 0.19 0.74 -0.75 4.63 4.83 3mpbB1 ASP 128 HB2 0.04 -0.08 0.17 -0.04 2.71 2.79 3mpbB1 ASP 128 HB3 0.06 0.01 -0.01 -0.04 2.70 2.71 3mpbB1 SER 129 H 0.03 0.14 0.14 -0.55 8.46 8.22 3mpbB1 SER 129 HA 0.03 0.19 0.44 -0.75 4.49 4.40 3mpbB1 SER 129 HB2 0.03 0.06 0.10 -0.04 3.95 4.09 3mpbB1 SER 129 HB3 0.02 0.02 0.12 -0.04 3.93 4.05 3mpbB1 ASN 130 H 0.05 -0.01 -0.24 -0.55 8.53 7.78 3mpbB1 ASN 130 HA 0.06 0.22 0.72 -0.75 4.76 5.01 3mpbB1 ASN 130 HB2 0.05 -0.09 -0.01 -0.04 2.88 2.79 3mpbB1 ASN 130 HB3 0.05 0.08 0.10 -0.04 2.79 2.98 3mpbB1 ASN 130 HD21 0.03 0.02 -0.02 -0.04 7.03 7.02 3mpbB1 ASN 130 HD22 0.03 -0.03 -0.01 -0.04 7.74 7.69 3mpbB1 GLU 131 H 0.09 0.39 -0.54 -0.55 8.60 7.99 3mpbB1 GLU 131 HA 0.17 0.10 0.24 -0.75 4.29 4.04 3mpbB1 GLU 131 HB2 0.17 0.15 0.10 -0.04 2.09 2.47 3mpbB1 GLU 131 HB3 0.10 -0.02 0.11 -0.04 1.99 2.13 3mpbB1 GLU 131 HG2 0.18 0.02 -0.08 -0.04 2.34 2.42 3mpbB1 GLU 131 HG3 0.14 -0.03 -0.47 -0.04 2.34 1.94 3mpbB1 GLN 132 H 0.11 -0.17 -0.41 -0.55 8.47 7.45 3mpbB1 GLN 132 HA 0.05 0.25 0.73 -0.75 4.36 4.63 3mpbB1 GLN 132 HB2 0.02 -0.13 -0.08 -0.04 2.15 1.93 3mpbB1 GLN 132 HB3 -0.05 0.02 0.07 -0.04 2.02 2.03 3mpbB1 GLN 132 HG2 0.05 0.04 -0.19 -0.04 2.40 2.26 3mpbB1 GLN 132 HG3 -0.00 -0.03 -0.04 -0.04 2.39 2.29 3mpbB1 GLN 132 HE21 0.05 0.07 -0.03 -0.04 6.97 7.03 3mpbB1 GLN 132 HE22 0.08 0.12 -0.17 -0.04 7.69 7.68 3mpbB1 THR 133 H -0.23 0.13 0.09 -0.55 8.28 7.72 3mpbB1 THR 133 HA 0.08 0.25 0.66 -0.75 4.39 4.63 3mpbB1 THR 133 HB -0.74 0.08 0.02 -0.04 4.32 3.64 3mpbB1 THR 133 HG23 -0.90 0.00 -0.03 -0.04 1.22 0.26 3mpbB1 ALA 134 H 0.23 0.70 0.21 -0.55 8.40 8.98 3mpbB1 ALA 134 HA 0.10 0.10 0.66 -0.75 4.34 4.45 3mpbB1 ALA 134 HB3 0.11 -0.03 -0.10 -0.04 1.41 1.35 3mpbB1 ASP 135 H 0.11 0.10 0.13 -0.55 8.40 8.20 3mpbB1 ASP 135 HA 0.25 0.23 0.74 -0.75 4.63 5.09 3mpbB1 ASP 135 HB2 0.09 -0.04 0.10 -0.04 2.71 2.82 3mpbB1 ASP 135 HB3 0.09 0.01 0.15 -0.04 2.70 2.91 3mpbB1 SER 136 H 0.11 -0.03 -0.24 -0.55 8.46 7.75 3mpbB1 SER 136 HA 0.04 0.07 0.47 -0.75 4.49 4.31 3mpbB1 SER 136 HB2 0.03 0.09 0.08 -0.04 3.95 4.11 3mpbB1 SER 136 HB3 0.04 -0.04 0.07 -0.04 3.93 3.96 3mpbB1 ASP 137 H 0.01 0.06 0.16 -0.55 8.40 8.08 3mpbB1 ASP 137 HA -0.01 0.04 0.56 -0.75 4.63 4.47 3mpbB1 ASP 137 HB2 -0.01 -0.07 0.09 -0.04 2.71 2.68 3mpbB1 ASP 137 HB3 -0.02 0.10 -0.05 -0.04 2.70 2.69 3mpbB1 ILE 138 H -0.01 0.64 0.27 -0.55 8.25 8.59 3mpbB1 ILE 138 HA 0.01 0.15 0.88 -0.75 4.18 4.47 3mpbB1 ILE 138 HB 0.01 0.05 -0.06 -0.04 1.89 1.85 3mpbB1 ILE 138 HG12 0.02 0.07 0.02 -0.04 1.49 1.55 3mpbB1 ILE 138 HG13 0.04 -0.02 -0.31 -0.04 1.21 0.87 3mpbB1 ILE 138 HG23 -0.01 -0.00 -0.20 -0.04 0.93 0.68 3mpbB1 ILE 138 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.67 3mpbB1 THR 139 H -0.00 0.25 0.15 -0.55 8.28 8.13 3mpbB1 THR 139 HA -0.03 0.28 1.04 -0.75 4.39 4.92 3mpbB1 THR 139 HB -0.02 -0.01 0.12 -0.04 4.32 4.37 3mpbB1 THR 139 HG23 -0.03 -0.01 -0.14 -0.04 1.22 1.00 3mpbB1 VAL 140 H -0.00 0.70 0.33 -0.55 8.24 8.72 3mpbB1 VAL 140 HA -0.01 0.20 0.86 -0.75 4.13 4.42 3mpbB1 VAL 140 HB -0.00 0.02 -0.03 -0.04 2.12 2.06 3mpbB1 VAL 140 HG13 -0.00 0.02 -0.14 -0.04 0.97 0.80 3mpbB1 VAL 140 HG23 0.07 -0.01 -0.16 -0.04 0.95 0.80 3mpbB1 VAL 141 H -0.01 0.29 0.21 -0.55 8.24 8.18 3mpbB1 VAL 141 HA -0.01 0.34 0.79 -0.75 4.13 4.50 3mpbB1 VAL 141 HB -0.02 -0.02 0.09 -0.04 2.12 2.13 3mpbB1 VAL 141 HG13 -0.02 -0.05 -0.40 -0.04 0.97 0.46 3mpbB1 VAL 141 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.72 3mpbB1 ILE 142 H -0.01 0.71 0.17 -0.55 8.25 8.57 3mpbB1 ILE 142 HA -0.03 0.25 1.15 -0.75 4.18 4.79 3mpbB1 ILE 142 HB -0.01 0.03 0.17 -0.04 1.89 2.04 3mpbB1 ILE 142 HG12 -0.04 0.02 -0.08 -0.04 1.49 1.36 3mpbB1 ILE 142 HG13 -0.01 -0.10 -0.40 -0.04 1.21 0.66 3mpbB1 ILE 142 HG23 -0.03 0.03 -0.04 -0.04 0.93 0.84 3mpbB1 ILE 142 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.73 3mpbB1 ASP 143 H -0.03 0.35 0.13 -0.55 8.40 8.30 3mpbB1 ASP 143 HA -0.02 0.03 0.31 -0.75 4.63 4.19 3mpbB1 ASP 143 HB2 -0.02 0.09 -0.03 -0.04 2.71 2.71 3mpbB1 ASP 143 HB3 -0.02 0.03 0.21 -0.04 2.70 2.87 3mpbB1 GLY 144 H -0.02 0.06 -0.35 -0.55 8.43 7.57 3mpbB1 GLY 144 HA2 -0.02 -0.02 0.22 -0.51 4.01 3.68 3mpbB1 GLY 144 HA3 -0.02 0.14 0.45 -0.51 4.01 4.07 3mpbB1 CYS 145 H -0.01 0.50 -0.57 -0.55 8.50 7.86 3mpbB1 CYS 145 HA -0.01 0.10 0.82 -0.75 4.58 4.74 3mpbB1 CYS 145 HB2 -0.01 0.03 0.05 -0.04 2.97 2.99 3mpbB1 CYS 145 HB3 -0.01 0.08 0.20 -0.04 2.97 3.21 3mpbB1 ARG 146 H -0.02 0.18 0.15 -0.55 8.46 8.22 3mpbB1 ARG 146 HA -0.02 0.17 0.68 -0.75 4.34 4.41 3mpbB1 ARG 146 HB2 -0.02 -0.01 0.04 -0.04 1.90 1.87 3mpbB1 ARG 146 HB3 -0.02 -0.02 0.12 -0.04 1.80 1.83 3mpbB1 ARG 146 HG2 -0.03 0.01 -0.21 -0.04 1.67 1.39 3mpbB1 ARG 146 HG3 -0.02 0.01 -0.10 -0.04 1.67 1.52 3mpbB1 ARG 146 HD2 -0.02 -0.00 -0.08 -0.04 3.22 3.07 3mpbB1 ARG 146 HD3 -0.02 -0.01 -0.05 -0.04 3.22 3.10 3mpbB1 GLN 147 H -0.03 0.69 0.42 -0.55 8.47 9.00 3mpbB1 GLN 147 HA -0.11 0.07 0.76 -0.75 4.36 4.33 3mpbB1 GLN 147 HB2 -0.26 0.02 0.02 -0.04 2.15 1.89 3mpbB1 GLN 147 HB3 -0.05 0.06 -0.16 -0.04 2.02 1.83 3mpbB1 GLN 147 HG2 0.02 0.16 0.08 -0.04 2.40 2.61 3mpbB1 GLN 147 HG3 0.13 -0.06 -0.16 -0.04 2.39 2.27 3mpbB1 GLN 147 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.92 3mpbB1 GLN 147 HE22 0.02 0.22 -0.07 -0.04 7.69 7.81 3mpbB1 LYS 148 H -0.26 0.18 0.22 -0.55 8.42 8.00 3mpbB1 LYS 148 HA -0.13 0.36 1.10 -0.75 4.32 4.90 3mpbB1 LYS 148 HB2 -0.10 -0.05 0.02 -0.04 1.87 1.70 3mpbB1 LYS 148 HB3 -0.13 -0.04 0.08 -0.04 1.79 1.66 3mpbB1 LYS 148 HG2 -0.06 -0.05 -0.10 -0.04 1.46 1.20 3mpbB1 LYS 148 HG3 -0.06 0.17 -0.09 -0.04 1.46 1.44 3mpbB1 LYS 148 HD2 -0.04 0.00 -0.09 -0.04 1.69 1.52 3mpbB1 LYS 148 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.52 3mpbB1 LYS 148 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.84 3mpbB1 LYS 148 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.84 3mpbB1 HIS 149 H -0.04 0.72 0.37 -0.55 8.41 8.92 3mpbB1 HIS 149 HA -0.05 0.12 0.79 -0.75 4.63 4.74 3mpbB1 HIS 149 HB2 -0.08 0.01 -0.05 -0.04 3.26 3.11 3mpbB1 HIS 149 HB3 -0.08 -0.01 0.08 -0.04 3.20 3.15 3mpbB1 HIS 149 HD2 -0.05 0.01 -0.29 -0.04 6.97 6.60 3mpbB1 HIS 149 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.62 3mpbB1 THR 150 H 0.04 0.12 0.15 -0.55 8.28 8.05 3mpbB1 THR 150 HA -0.03 0.01 0.50 -0.75 4.39 4.12 3mpbB1 THR 150 HB -0.07 0.01 0.02 -0.04 4.32 4.24 3mpbB1 THR 150 HG23 -0.05 0.07 0.01 -0.04 1.22 1.20 3mpbB1 ALA 151 H -0.07 0.13 0.06 -0.55 8.40 7.97 3mpbB1 ALA 151 HA -0.25 0.02 0.55 -0.75 4.34 3.91 3mpbB1 ALA 151 HB3 0.04 0.07 0.02 -0.04 1.41 1.49 3mpbB1 GLY 152 H -1.06 0.54 0.46 -0.55 8.43 7.82 3mpbB1 GLY 152 HA2 -1.98 0.00 0.27 -0.51 4.01 1.79 3mpbB1 GLY 152 HA3 -1.67 0.01 0.36 -0.51 4.01 2.20 3mpbB1 SER 153 H -0.38 0.39 -0.19 -0.55 8.46 7.74 3mpbB1 SER 153 HA -0.17 -0.02 0.43 -0.75 4.49 3.97 3mpbB1 SER 153 HB2 -0.18 -0.01 0.06 -0.04 3.95 3.78 3mpbB1 SER 153 HB3 -0.23 -0.02 -0.11 -0.04 3.93 3.53 3mpbB1 GLN 154 H -0.11 0.13 0.17 -0.55 8.47 8.12 3mpbB1 GLN 154 HA -0.12 0.25 0.82 -0.75 4.36 4.56 3mpbB1 GLN 154 HB2 -0.00 -0.05 0.14 -0.04 2.15 2.20 3mpbB1 GLN 154 HB3 -0.03 -0.03 -0.07 -0.04 2.02 1.84 3mpbB1 GLN 154 HG2 0.16 0.01 -0.12 -0.04 2.40 2.40 3mpbB1 GLN 154 HG3 0.06 0.14 -0.06 -0.04 2.39 2.48 3mpbB1 GLN 154 HE21 0.30 -0.03 -0.06 -0.04 6.97 7.13 3mpbB1 GLN 154 HE22 0.37 0.03 -0.07 -0.04 7.69 7.99 3mpbB1 LEU 155 H -0.18 0.78 0.26 -0.55 8.37 8.68 3mpbB1 LEU 155 HA -0.18 0.12 0.84 -0.75 4.35 4.38 3mpbB1 LEU 155 HB2 -0.16 0.02 0.04 -0.04 1.64 1.51 3mpbB1 LEU 155 HB3 -0.17 0.02 -0.06 -0.04 1.64 1.39 3mpbB1 LEU 155 HG -0.23 0.02 -0.30 -0.04 1.64 1.09 3mpbB1 LEU 155 HD13 -0.14 -0.00 -0.14 -0.04 0.93 0.61 3mpbB1 LEU 155 HD23 -0.53 0.01 -0.14 -0.04 0.89 0.19 3mpbB1 ARG 156 H -0.13 0.16 0.14 -0.55 8.46 8.08 3mpbB1 ARG 156 HA -0.17 0.24 0.81 -0.75 4.34 4.47 3mpbB1 ARG 156 HB2 -0.13 -0.01 -0.04 -0.04 1.90 1.68 3mpbB1 ARG 156 HB3 -0.11 -0.02 0.10 -0.04 1.80 1.73 3mpbB1 ARG 156 HG2 -0.12 -0.01 -0.51 -0.04 1.67 1.00 3mpbB1 ARG 156 HG3 -0.15 -0.01 -0.20 -0.04 1.67 1.26 3mpbB1 ARG 156 HD2 -0.12 -0.01 -0.08 -0.04 3.22 2.97 3mpbB1 ARG 156 HD3 -0.17 0.01 -0.12 -0.04 3.22 2.90 3mpbB1 LEU 157 H -0.14 0.83 0.29 -0.55 8.37 8.81 3mpbB1 LEU 157 HA -0.08 0.09 0.88 -0.75 4.35 4.50 3mpbB1 LEU 157 HB2 -0.11 -0.03 0.16 -0.04 1.64 1.61 3mpbB1 LEU 157 HB3 -0.08 0.08 -0.04 -0.04 1.64 1.56 3mpbB1 LEU 157 HG -0.12 0.03 -0.23 -0.04 1.64 1.28 3mpbB1 LEU 157 HD13 -0.11 0.00 -0.15 -0.04 0.93 0.63 3mpbB1 LEU 157 HD23 -0.08 -0.00 -0.25 -0.04 0.89 0.52 3mpbB1 SER 158 H -0.06 0.13 0.08 -0.55 8.46 8.07 3mpbB1 SER 158 HA -0.04 0.14 0.65 -0.75 4.49 4.48 3mpbB1 SER 158 HB2 -0.03 -0.02 0.06 -0.04 3.95 3.92 3mpbB1 SER 158 HB3 -0.02 0.10 0.12 -0.04 3.93 4.08 3mpbB1 PRO 159 HA -0.00 0.08 0.42 -0.51 4.44 4.43 3mpbB1 PRO 159 HB2 0.02 -0.01 0.09 -0.04 2.28 2.34 3mpbB1 PRO 159 HB3 0.03 0.01 0.02 -0.04 2.02 2.03 3mpbB1 PRO 159 HG2 0.05 0.06 0.13 -0.04 2.03 2.23 3mpbB1 PRO 159 HG3 0.04 0.06 -0.05 -0.04 2.03 2.04 3mpbB1 PRO 159 HD2 0.01 0.02 0.20 -0.04 3.68 3.87 3mpbB1 PRO 159 HD3 0.01 0.25 0.18 -0.04 3.65 4.04 3mpbB1 GLY 160 H -0.02 0.73 0.32 -0.55 8.43 8.92 3mpbB1 GLY 160 HA2 -0.02 -0.02 0.38 -0.51 4.01 3.84 3mpbB1 GLY 160 HA3 -0.01 0.09 0.65 -0.51 4.01 4.22 3mpbB1 GLU 161 H -0.03 0.52 -0.13 -0.55 8.60 8.41 3mpbB1 GLU 161 HA -0.03 0.09 0.64 -0.75 4.29 4.24 3mpbB1 GLU 161 HB2 -0.05 0.02 0.11 -0.04 2.09 2.13 3mpbB1 GLU 161 HB3 -0.05 -0.02 0.05 -0.04 1.99 1.94 3mpbB1 GLU 161 HG2 -0.03 0.01 -0.05 -0.04 2.34 2.24 3mpbB1 GLU 161 HG3 -0.03 0.13 -0.08 -0.04 2.34 2.31 3mpbB1 SER 162 H -0.04 0.18 0.26 -0.55 8.46 8.32 3mpbB1 SER 162 HA -0.06 0.30 0.95 -0.75 4.49 4.92 3mpbB1 SER 162 HB2 -0.05 0.06 -0.12 -0.04 3.95 3.80 3mpbB1 SER 162 HB3 -0.04 0.02 -0.25 -0.04 3.93 3.61 3mpbB1 ILE 163 H -0.07 0.59 0.34 -0.55 8.25 8.56 3mpbB1 ILE 163 HA -0.04 0.19 1.10 -0.75 4.18 4.67 3mpbB1 ILE 163 HB -0.07 -0.01 -0.12 -0.04 1.89 1.65 3mpbB1 ILE 163 HG12 -0.05 0.06 -0.33 -0.04 1.49 1.13 3mpbB1 ILE 163 HG13 -0.04 0.05 -0.02 -0.04 1.21 1.15 3mpbB1 ILE 163 HG23 -0.09 0.01 -0.01 -0.04 0.93 0.80 3mpbB1 ILE 163 HD13 -0.05 -0.01 -0.15 -0.04 0.88 0.63 3mpbB1 CYS 164 H -0.03 0.52 0.33 -0.55 8.50 8.77 3mpbB1 CYS 164 HA -0.04 0.18 0.94 -0.75 4.58 4.91 3mpbB1 CYS 164 HB2 -0.02 -0.05 0.05 -0.04 2.97 2.91 3mpbB1 CYS 164 HB3 -0.02 -0.06 0.22 -0.04 2.97 3.07 3mpbB1 LEU 165 H -0.06 0.87 0.36 -0.55 8.37 8.99 3mpbB1 LEU 165 HA -0.05 0.19 0.99 -0.75 4.35 4.73 3mpbB1 LEU 165 HB2 -0.19 -0.07 0.19 -0.04 1.64 1.53 3mpbB1 LEU 165 HB3 -0.16 0.11 0.03 -0.04 1.64 1.58 3mpbB1 LEU 165 HG -0.14 -0.01 -0.14 -0.04 1.64 1.31 3mpbB1 LEU 165 HD13 -0.55 -0.00 -0.09 -0.04 0.93 0.25 3mpbB1 LEU 165 HD23 -0.07 0.02 -0.20 -0.04 0.89 0.60 3mpbB1 PRO 166 HA 0.01 0.04 0.58 -0.51 4.44 4.57 3mpbB1 PRO 166 HB2 -0.01 0.15 0.00 -0.04 2.28 2.37 3mpbB1 PRO 166 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.06 3mpbB1 PRO 166 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 3mpbB1 PRO 166 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.03 3mpbB1 PRO 166 HD2 -0.01 0.07 0.22 -0.04 3.68 3.91 3mpbB1 PRO 166 HD3 -0.02 0.30 0.27 -0.04 3.65 4.16 3mpbB1 PRO 167 HA 0.08 0.03 0.47 -0.51 4.44 4.51 3mpbB1 PRO 167 HB2 0.04 0.07 -0.15 -0.04 2.28 2.20 3mpbB1 PRO 167 HB3 0.11 -0.09 -0.52 -0.04 2.02 1.48 3mpbB1 PRO 167 HG2 0.03 -0.05 0.05 -0.04 2.03 2.02 3mpbB1 PRO 167 HG3 0.06 0.20 -0.07 -0.04 2.03 2.18 3mpbB1 PRO 167 HD2 0.02 -0.01 0.21 -0.04 3.68 3.86 3mpbB1 PRO 167 HD3 0.04 0.08 0.08 -0.04 3.65 3.81 3mpbB1 GLY 168 H -0.12 0.26 0.25 -0.55 8.43 8.28 3mpbB1 GLY 168 HA2 -1.20 -0.04 0.30 -0.51 4.01 2.56 3mpbB1 GLY 168 HA3 -0.44 0.10 0.55 -0.51 4.01 3.72 3mpbB1 LEU 169 H -0.07 0.46 -0.34 -0.55 8.37 7.87 3mpbB1 LEU 169 HA -0.03 0.02 0.81 -0.75 4.35 4.39 3mpbB1 LEU 169 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 3mpbB1 LEU 169 HB3 0.04 0.07 0.10 -0.04 1.64 1.81 3mpbB1 LEU 169 HG 0.12 0.17 -0.29 -0.04 1.64 1.60 3mpbB1 LEU 169 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.78 3mpbB1 LEU 169 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 3mpbB1 TYR 170 H 0.20 0.46 0.29 -0.55 8.29 8.69 3mpbB1 TYR 170 HA 0.02 0.14 0.26 -0.75 4.56 4.22 3mpbB1 TYR 170 HB2 0.23 0.18 0.11 -0.04 3.06 3.53 3mpbB1 TYR 170 HB3 0.17 -0.07 -0.14 -0.04 2.98 2.89 3mpbB1 TYR 170 HD2 0.01 0.00 -0.34 -0.04 7.15 6.78 3mpbB1 TYR 170 HE2 -0.01 0.05 -0.30 -0.04 6.85 6.54 3mpbB1 HIS 171 H -0.33 0.63 0.43 -0.55 8.41 8.58 3mpbB1 HIS 171 HA 0.13 0.35 0.93 -0.75 4.63 5.29 3mpbB1 HIS 171 HB2 0.11 -0.03 -0.05 -0.04 3.26 3.24 3mpbB1 HIS 171 HB3 0.04 0.00 -0.09 -0.04 3.20 3.11 3mpbB1 HIS 171 HD2 0.23 -0.06 -0.17 -0.04 6.97 6.93 3mpbB1 HIS 171 HE1 -0.14 -0.14 -0.03 -0.04 7.75 7.41 3mpbB1 SER 172 H 0.22 0.59 0.37 -0.55 8.46 9.09 3mpbB1 SER 172 HA 0.05 0.32 0.60 -0.75 4.49 4.70 3mpbB1 SER 172 HB2 0.15 -0.12 -0.06 -0.04 3.95 3.87 3mpbB1 SER 172 HB3 0.35 -0.08 0.05 -0.04 3.93 4.22 3mpbB1 PHE 173 H -0.24 0.39 0.27 -0.55 8.34 8.21 3mpbB1 PHE 173 HA -0.25 0.26 0.79 -0.75 4.62 4.67 3mpbB1 PHE 173 HB2 -0.10 0.02 0.07 -0.04 3.15 3.10 3mpbB1 PHE 173 HB3 -0.04 -0.00 -0.04 -0.04 3.06 2.95 3mpbB1 PHE 173 HD2 0.15 0.01 -0.31 -0.04 7.28 7.10 3mpbB1 PHE 173 HE2 0.27 -0.00 -0.13 -0.04 7.38 7.47 3mpbB1 PHE 173 HZ 0.24 -0.03 -0.12 -0.04 7.32 7.37 3mpbB1 TRP 174 H -0.33 0.55 0.35 -0.55 7.97 7.99 3mpbB1 TRP 174 HA 0.13 0.29 0.58 -0.75 4.62 4.87 3mpbB1 TRP 174 HB2 0.01 0.01 -0.18 -0.04 3.23 3.02 3mpbB1 TRP 174 HB3 -0.02 0.06 -0.19 -0.04 3.23 3.03 3mpbB1 TRP 174 HD1 0.03 0.04 -0.46 -0.04 7.22 6.79 3mpbB1 TRP 174 HE1 0.02 -0.05 -0.10 -0.04 10.20 10.03 3mpbB1 TRP 174 HE3 0.00 0.02 -0.53 -0.04 7.59 7.05 3mpbB1 TRP 174 HZ2 0.02 -0.01 -0.11 -0.04 7.44 7.29 3mpbB1 TRP 174 HZ3 0.05 -0.01 -0.22 -0.04 7.13 6.91 3mpbB1 TRP 174 HH2 0.05 0.01 -0.13 -0.04 7.19 7.07 3mpbB1 ALA 175 H 0.26 0.30 0.08 -0.55 8.40 8.50 3mpbB1 ALA 175 HA 0.10 0.22 0.77 -0.75 4.34 4.68 3mpbB1 ALA 175 HB3 0.14 0.04 -0.08 -0.04 1.41 1.47 3mpbB1 GLU 176 H 0.07 0.77 0.30 -0.55 8.60 9.19 3mpbB1 GLU 176 HA 0.34 -0.01 0.29 -0.75 4.29 4.16 3mpbB1 GLU 176 HB2 -0.04 0.05 0.05 -0.04 2.09 2.11 3mpbB1 GLU 176 HB3 0.01 -0.08 0.15 -0.04 1.99 2.03 3mpbB1 GLU 176 HG2 0.22 0.07 -0.16 -0.04 2.34 2.42 3mpbB1 GLU 176 HG3 0.14 -0.02 0.00 -0.04 2.34 2.42 3mpbB1 ALA 177 H 0.28 0.11 0.18 -0.55 8.40 8.42 3mpbB1 ALA 177 HA 0.14 -0.04 0.32 -0.75 4.34 4.01 3mpbB1 ALA 177 HB3 0.08 0.03 0.11 -0.04 1.41 1.59 3mpbB1 GLY 178 H 0.07 0.08 0.15 -0.55 8.43 8.18 3mpbB1 GLY 178 HA2 -0.03 -0.01 0.38 -0.51 4.01 3.85 3mpbB1 GLY 178 HA3 -0.10 0.15 0.55 -0.51 4.01 4.10 3mpbB1 PHE 179 H 0.31 0.53 -0.31 -0.55 8.34 8.31 3mpbB1 PHE 179 HA 0.05 0.17 0.71 -0.75 4.62 4.79 3mpbB1 PHE 179 HB2 0.06 0.07 0.07 -0.04 3.15 3.31 3mpbB1 PHE 179 HB3 0.05 -0.03 0.17 -0.04 3.06 3.21 3mpbB1 PHE 179 HD2 0.05 0.08 -0.13 -0.04 7.28 7.23 3mpbB1 PHE 179 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.34 3mpbB1 PHE 179 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.25 3mpbB1 GLY 180 H 0.12 -0.08 -0.25 -0.55 8.43 7.67 3mpbB1 GLY 180 HA2 0.09 -0.06 0.29 -0.51 4.01 3.83 3mpbB1 GLY 180 HA3 0.14 0.23 0.54 -0.51 4.01 4.42 3mpbB1 ASP 181 H 0.09 0.08 0.17 -0.55 8.40 8.19 3mpbB1 ASP 181 HA 0.04 0.08 0.59 -0.75 4.63 4.58 3mpbB1 ASP 181 HB2 -0.26 0.02 0.04 -0.04 2.71 2.47 3mpbB1 ASP 181 HB3 -0.39 0.11 -0.03 -0.04 2.70 2.35 3mpbB1 VAL 182 H 0.12 0.84 0.36 -0.55 8.24 9.02 3mpbB1 VAL 182 HA 0.19 0.22 0.99 -0.75 4.13 4.79 3mpbB1 VAL 182 HB 0.12 -0.07 -0.01 -0.04 2.12 2.13 3mpbB1 VAL 182 HG13 0.05 0.02 -0.30 -0.04 0.97 0.69 3mpbB1 VAL 182 HG23 0.10 0.01 -0.45 -0.04 0.95 0.57 3mpbB1 LEU 183 H 0.10 0.77 0.27 -0.55 8.37 8.97 3mpbB1 LEU 183 HA 0.34 0.22 0.94 -0.75 4.35 5.09 3mpbB1 LEU 183 HB2 -0.35 0.00 -0.00 -0.04 1.64 1.25 3mpbB1 LEU 183 HB3 -0.17 -0.03 0.06 -0.04 1.64 1.46 3mpbB1 LEU 183 HG -0.07 -0.04 -0.23 -0.04 1.64 1.26 3mpbB1 LEU 183 HD13 -0.05 0.04 -0.04 -0.04 0.93 0.83 3mpbB1 LEU 183 HD23 -0.19 0.02 -0.12 -0.04 0.89 0.55 3mpbB1 VAL 184 H 0.18 0.55 0.19 -0.55 8.24 8.60 3mpbB1 VAL 184 HA -0.01 0.28 1.02 -0.75 4.13 4.67 3mpbB1 VAL 184 HB 0.09 -0.08 -0.04 -0.04 2.12 2.06 3mpbB1 VAL 184 HG13 -0.15 -0.00 -0.23 -0.04 0.97 0.55 3mpbB1 VAL 184 HG23 -0.01 0.00 -0.27 -0.04 0.95 0.63 3mpbB1 GLY 185 H -0.03 0.62 0.39 -0.55 8.43 8.87 3mpbB1 GLY 185 HA2 -0.00 0.24 1.04 -0.51 4.01 4.77 3mpbB1 GLY 185 HA3 -0.03 -0.00 0.38 -0.51 4.01 3.85 3mpbB1 GLU 186 H 0.02 0.61 0.32 -0.55 8.60 9.01 3mpbB1 GLU 186 HA -0.01 0.42 0.86 -0.75 4.29 4.81 3mpbB1 GLU 186 HB2 0.04 0.03 -0.12 -0.04 2.09 1.99 3mpbB1 GLU 186 HB3 0.06 -0.11 0.08 -0.04 1.99 1.97 3mpbB1 GLU 186 HG2 0.04 -0.02 -0.32 -0.04 2.34 1.99 3mpbB1 GLU 186 HG3 0.03 0.04 -0.16 -0.04 2.34 2.21 3mpbB1 VAL 187 H -0.01 0.57 0.28 -0.55 8.24 8.54 3mpbB1 VAL 187 HA 0.03 0.27 1.05 -0.75 4.13 4.73 3mpbB1 VAL 187 HB -0.01 -0.04 0.15 -0.04 2.12 2.18 3mpbB1 VAL 187 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.91 3mpbB1 VAL 187 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.83 3mpbB1 SER 188 H 0.06 0.59 0.37 -0.55 8.46 8.93 3mpbB1 SER 188 HA 0.03 0.13 1.02 -0.75 4.49 4.91 3mpbB1 SER 188 HB2 0.01 0.10 0.04 -0.04 3.95 4.06 3mpbB1 SER 188 HB3 0.02 -0.14 -0.37 -0.04 3.93 3.40 3mpbB1 SER 189 H 0.04 0.47 0.33 -0.55 8.46 8.76 3mpbB1 SER 189 HA 0.08 0.29 0.96 -0.75 4.49 5.06 3mpbB1 SER 189 HB2 0.05 0.02 0.26 -0.04 3.95 4.24 3mpbB1 SER 189 HB3 0.05 -0.02 0.23 -0.04 3.93 4.14 3mpbB1 VAL 190 H 0.04 0.21 0.05 -0.55 8.24 8.00 3mpbB1 VAL 190 HA 0.02 -0.05 -0.08 -0.75 4.13 3.27 3mpbB1 VAL 190 HB 0.03 0.10 -0.23 -0.04 2.12 1.98 3mpbB1 VAL 190 HG13 -0.00 0.03 -0.23 -0.04 0.97 0.72 3mpbB1 VAL 190 HG23 0.05 0.01 -0.18 -0.04 0.95 0.79 3mpbB1 ASN 191 H 0.03 0.13 0.11 -0.55 8.53 8.25 3mpbB1 ASN 191 HA 0.02 0.10 0.67 -0.75 4.76 4.80 3mpbB1 ASN 191 HB2 0.03 0.06 -0.04 -0.04 2.88 2.89 3mpbB1 ASN 191 HB3 0.04 0.04 0.11 -0.04 2.79 2.94 3mpbB1 ASN 191 HD21 0.08 -0.05 -0.15 -0.04 7.03 6.88 3mpbB1 ASN 191 HD22 0.07 0.12 -0.14 -0.04 7.74 7.74 3mpbB1 ASP 192 H 0.07 0.20 0.01 -0.55 8.40 8.13 3mpbB1 ASP 192 HA 0.11 0.24 0.82 -0.75 4.63 5.04 3mpbB1 ASP 192 HB2 0.12 0.12 -0.16 -0.04 2.71 2.76 3mpbB1 ASP 192 HB3 0.15 0.00 0.12 -0.04 2.70 2.94 3mpbB1 ASP 193 H 0.10 0.31 -0.03 -0.55 8.40 8.23 3mpbB1 ASP 193 HA 0.07 0.08 0.38 -0.75 4.63 4.42 3mpbB1 ASP 193 HB2 0.09 0.05 -0.00 -0.04 2.71 2.82 3mpbB1 ASP 193 HB3 -0.14 0.03 0.02 -0.04 2.70 2.57 3mpbB1 ASP 194 H 0.06 0.06 -0.31 -0.55 8.40 7.67 3mpbB1 ASP 194 HA -0.05 0.13 0.61 -0.75 4.63 4.57 3mpbB1 ASP 194 HB2 -0.19 -0.03 0.03 -0.04 2.71 2.48 3mpbB1 ASP 194 HB3 -0.52 0.04 0.02 -0.04 2.70 2.21 3mpbB1 HIS 195 H 0.11 0.10 -0.12 -0.55 8.41 7.95 3mpbB1 HIS 195 HA 0.13 0.28 0.96 -0.75 4.63 5.25 3mpbB1 HIS 195 HB2 0.11 -0.02 -0.04 -0.04 3.26 3.28 3mpbB1 HIS 195 HB3 0.08 0.03 0.07 -0.04 3.20 3.34 3mpbB1 HIS 195 HD2 0.08 -0.03 -0.06 -0.04 6.97 6.91 3mpbB1 HIS 195 HE1 0.05 0.01 -0.04 -0.04 7.75 7.72 3mpbB1 ASP 196 H 0.21 0.41 0.17 -0.55 8.40 8.64 3mpbB1 ASP 196 HA 0.50 0.19 0.72 -0.75 4.63 5.28 3mpbB1 ASP 196 HB2 0.23 -0.01 0.11 -0.04 2.71 3.00 3mpbB1 ASP 196 HB3 0.20 0.02 0.11 -0.04 2.70 2.99 3mpbB1 ASN 197 H 0.21 0.17 -0.26 -0.55 8.53 8.10 3mpbB1 ASN 197 HA -0.05 0.24 0.97 -0.75 4.76 5.17 3mpbB1 ASN 197 HB2 0.10 0.02 0.06 -0.04 2.88 3.02 3mpbB1 ASN 197 HB3 -0.46 0.06 -0.10 -0.04 2.79 2.24 3mpbB1 ASN 197 HD21 0.08 -0.09 -0.06 -0.04 7.03 6.92 3mpbB1 ASN 197 HD22 0.11 0.08 0.00 -0.04 7.74 7.89 3mpbB1 HIS 198 H -0.53 0.80 0.24 -0.55 8.41 8.37 3mpbB1 HIS 198 HA -0.12 0.19 1.01 -0.75 4.63 4.96 3mpbB1 HIS 198 HB2 -0.63 -0.04 -0.06 -0.04 3.26 2.49 3mpbB1 HIS 198 HB3 -2.05 -0.06 0.09 -0.04 3.20 1.13 3mpbB1 HIS 198 HD2 0.30 -0.04 -0.02 -0.04 6.97 7.17 3mpbB1 HIS 198 HE1 0.11 0.11 -0.08 -0.04 7.75 7.84 3mpbB1 PHE 199 H -0.12 0.17 0.02 -0.55 8.34 7.85 3mpbB1 PHE 199 HA -0.12 0.18 0.81 -0.75 4.62 4.75 3mpbB1 PHE 199 HB2 -0.18 -0.01 0.11 -0.04 3.15 3.03 3mpbB1 PHE 199 HB3 -0.15 0.02 0.04 -0.04 3.06 2.93 3mpbB1 PHE 199 HD2 -0.13 0.06 -0.15 -0.04 7.28 7.02 3mpbB1 PHE 199 HE2 -0.23 0.00 -0.12 -0.04 7.38 7.00 3mpbB1 PHE 199 HZ 0.03 -0.05 -0.11 -0.04 7.32 7.14 3mpbB1 LEU 200 H 0.03 0.46 0.17 -0.55 8.37 8.48 3mpbB1 LEU 200 HA 0.04 0.10 0.42 -0.75 4.35 4.16 3mpbB1 LEU 200 HB2 -0.58 -0.02 0.02 -0.04 1.64 1.02 3mpbB1 LEU 200 HB3 -0.20 -0.06 0.11 -0.04 1.64 1.45 3mpbB1 LEU 200 HG -0.19 0.01 -0.20 -0.04 1.64 1.22 3mpbB1 LEU 200 HD13 -0.31 0.00 0.04 -0.04 0.93 0.62 3mpbB1 LEU 200 HD23 -0.43 -0.02 -0.04 -0.04 0.89 0.36 3mpbB1 GLN 201 H -0.05 0.06 -0.12 -0.55 8.47 7.82 3mpbB1 GLN 201 HA -0.06 0.17 0.77 -0.75 4.36 4.48 3mpbB1 GLN 201 HB2 -0.10 -0.05 -0.00 -0.04 2.15 1.96 3mpbB1 GLN 201 HB3 -0.09 0.09 -0.09 -0.04 2.02 1.89 3mpbB1 GLN 201 HG2 -0.09 0.04 -0.03 -0.04 2.40 2.28 3mpbB1 GLN 201 HG3 -0.11 -0.08 -0.04 -0.04 2.39 2.12 3mpbB1 GLN 201 HE21 -0.14 -0.01 -0.02 -0.04 6.97 6.76 3mpbB1 GLN 201 HE22 -0.13 -0.04 -0.02 -0.04 7.69 7.46 3mpbB1 PRO 202 HA -0.04 0.05 0.46 -0.51 4.44 4.40 3mpbB1 PRO 202 HB2 -0.03 -0.02 0.03 -0.04 2.28 2.23 3mpbB1 PRO 202 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 3mpbB1 PRO 202 HG2 -0.04 -0.01 0.13 -0.04 2.03 2.07 3mpbB1 PRO 202 HG3 -0.01 0.02 0.10 -0.04 2.03 2.09 3mpbB1 PRO 202 HD2 -0.05 0.02 0.22 -0.04 3.68 3.84 3mpbB1 PRO 202 HD3 -0.02 0.22 0.17 -0.04 3.65 3.98 3mpbB1 LEU 203 H -0.08 0.24 0.24 -0.55 8.37 8.22 3mpbB1 LEU 203 HA -0.11 0.07 0.62 -0.75 4.35 4.18 3mpbB1 LEU 203 HB2 -0.21 0.15 -0.05 -0.04 1.64 1.49 3mpbB1 LEU 203 HB3 -0.19 0.07 -0.28 -0.04 1.64 1.20 3mpbB1 LEU 203 HG -0.50 0.04 -0.03 -0.04 1.64 1.11 3mpbB1 LEU 203 HD13 -1.14 -0.02 -0.35 -0.04 0.93 -0.63 3mpbB1 LEU 203 HD23 -0.31 -0.01 -0.11 -0.04 0.89 0.42 3mpbB1 ASP 204 H -0.10 0.18 0.06 -0.55 8.40 7.99 3mpbB1 ASP 204 HA -0.06 0.06 0.67 -0.75 4.63 4.55 3mpbB1 ASP 204 HB2 -0.04 -0.03 0.20 -0.04 2.71 2.79 3mpbB1 ASP 204 HB3 -0.02 0.14 0.09 -0.04 2.70 2.88 3mpbB1 ARG 205 H -0.08 0.19 0.21 -0.55 8.46 8.23 3mpbB1 ARG 205 HA -0.17 0.05 0.34 -0.75 4.34 3.80 3mpbB1 ARG 205 HB2 0.12 0.07 0.08 -0.04 1.90 2.13 3mpbB1 ARG 205 HB3 -0.16 0.03 0.13 -0.04 1.80 1.75 3mpbB1 ARG 205 HG2 -0.07 0.04 -0.00 -0.04 1.67 1.59 3mpbB1 ARG 205 HG3 -0.58 -0.05 -0.19 -0.04 1.67 0.81 3mpbB1 ARG 205 HD2 -0.17 -0.06 0.11 -0.04 3.22 3.06 3mpbB1 ARG 205 HD3 0.35 0.05 -0.03 -0.04 3.22 3.55 3mpbB1 TYR 206 H -0.04 0.07 -0.05 -0.55 8.29 7.73 3mpbB1 TYR 206 HA -0.06 0.18 0.92 -0.75 4.56 4.84 3mpbB1 TYR 206 HB2 -0.03 -0.01 0.03 -0.04 3.06 3.00 3mpbB1 TYR 206 HB3 -0.03 0.08 0.08 -0.04 2.98 3.06 3mpbB1 TYR 206 HD2 -0.02 0.02 0.02 -0.04 7.15 7.14 3mpbB1 TYR 206 HE2 0.01 -0.02 -0.09 -0.04 6.85 6.71 3mpbB1 ASN 207 H 0.10 0.17 0.19 -0.55 8.53 8.44 3mpbB1 ASN 207 HA 0.01 0.16 0.89 -0.75 4.76 5.06 3mpbB1 ASN 207 HB2 -0.00 -0.03 0.11 -0.04 2.88 2.92 3mpbB1 ASN 207 HB3 -0.01 0.31 0.09 -0.04 2.79 3.14 3mpbB1 ASN 207 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 3mpbB1 ASN 207 HD22 -0.01 0.15 0.06 -0.04 7.74 7.91 3mpbB1 LEU 208 H -0.00 0.13 0.15 -0.55 8.37 8.09 3mpbB1 LEU 208 HA -0.02 0.11 0.78 -0.75 4.35 4.47 3mpbB1 LEU 208 HB2 -0.01 0.00 0.13 -0.04 1.64 1.72 3mpbB1 LEU 208 HB3 -0.02 0.02 -0.05 -0.04 1.64 1.56 3mpbB1 LEU 208 HG -0.02 0.01 0.09 -0.04 1.64 1.67 3mpbB1 LEU 208 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 3mpbB1 LEU 208 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 3mpbB1 ILE 209 H -0.03 0.13 0.13 -0.55 8.25 7.93 3mpbB1 ILE 209 HA -0.03 0.49 1.01 -0.75 4.18 4.89 3mpbB1 ILE 209 HB -0.04 -0.05 0.05 -0.04 1.89 1.82 3mpbB1 ILE 209 HG12 -0.05 0.01 -0.07 -0.04 1.49 1.34 3mpbB1 ILE 209 HG13 -0.05 -0.05 -0.07 -0.04 1.21 1.00 3mpbB1 ILE 209 HG23 -0.04 -0.02 -0.27 -0.04 0.93 0.56 3mpbB1 ILE 209 HD13 -0.04 0.04 -0.42 -0.04 0.88 0.42 3mpbB1 ASP 210 H -0.03 0.75 0.27 -0.55 8.40 8.84 3mpbB1 ASP 210 HA -0.02 0.11 0.69 -0.75 4.63 4.65 3mpbB1 ASP 210 HB2 -0.02 0.12 0.05 -0.04 2.71 2.81 3mpbB1 ASP 210 HB3 -0.03 -0.13 0.19 -0.04 2.70 2.69 3mpbB1 GLU 211 H -0.02 0.31 0.11 -0.55 8.60 8.44 3mpbB1 GLU 211 HA -0.02 -0.00 0.57 -0.75 4.29 4.08 3mpbB1 GLU 211 HB2 -0.02 0.04 0.23 -0.04 2.09 2.29 3mpbB1 GLU 211 HB3 -0.01 0.02 0.12 -0.04 1.99 2.07 3mpbB1 GLU 211 HG2 -0.02 0.16 0.05 -0.04 2.34 2.48 3mpbB1 GLU 211 HG3 -0.02 0.03 0.07 -0.04 2.34 2.38 3mpbB1 ASP 212 H -0.02 0.21 0.24 -0.55 8.40 8.29 3mpbB1 ASP 212 HA -0.01 0.19 0.48 -0.75 4.63 4.54 3mpbB1 ASP 212 HB2 -0.02 0.06 0.12 -0.04 2.71 2.84 3mpbB1 ASP 212 HB3 -0.02 0.00 0.01 -0.04 2.70 2.65 3mpbB1 GLU 213 H -0.02 0.15 -0.09 -0.55 8.60 8.10 3mpbB1 GLU 213 HA -0.01 0.16 0.39 -0.75 4.29 4.08 3mpbB1 GLU 213 HB2 -0.01 0.08 0.13 -0.04 2.09 2.25 3mpbB1 GLU 213 HB3 -0.02 0.07 -0.17 -0.04 1.99 1.83 3mpbB1 GLU 213 HG2 -0.03 -0.29 -0.18 -0.04 2.34 1.80 3mpbB1 GLU 213 HG3 -0.02 0.21 -0.38 -0.04 2.34 2.11 3mpbB1 PRO 214 HA 0.01 0.01 0.37 -0.51 4.44 4.33 3mpbB1 PRO 214 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 3mpbB1 PRO 214 HB3 0.02 0.05 0.07 -0.04 2.02 2.11 3mpbB1 PRO 214 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 3mpbB1 PRO 214 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 3mpbB1 PRO 214 HD2 -0.00 0.11 0.16 -0.04 3.68 3.90 3mpbB1 PRO 214 HD3 -0.00 0.13 0.17 -0.04 3.65 3.91 3mpbB1 ALA 215 H 0.02 0.09 0.18 -0.55 8.40 8.15 3mpbB1 ALA 215 HA -0.01 0.01 0.56 -0.75 4.34 4.14 3mpbB1 ALA 215 HB3 0.04 0.06 0.14 -0.04 1.41 1.61 3mpbB1 GLN 216 H -0.02 0.09 0.22 -0.55 8.47 8.21 3mpbB1 GLN 216 HA 0.03 0.13 0.77 -0.75 4.36 4.54 3mpbB1 GLN 216 HB2 -0.05 -0.05 0.12 -0.04 2.15 2.14 3mpbB1 GLN 216 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 3mpbB1 GLN 216 HG2 -0.01 0.01 0.02 -0.04 2.40 2.37 3mpbB1 GLN 216 HG3 -0.01 0.06 -0.06 -0.04 2.39 2.34 3mpbB1 GLN 216 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 3mpbB1 GLN 216 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.65 3mpbB1 LEU 217 H 0.01 0.06 0.06 -0.55 8.37 7.95 3mpbB1 LEU 217 HA 0.21 0.35 0.69 -0.75 4.35 4.84 3mpbB1 LEU 217 HB2 -0.10 -0.11 -0.11 -0.04 1.64 1.28 3mpbB1 LEU 217 HB3 0.19 0.10 0.03 -0.04 1.64 1.92 3mpbB1 LEU 217 HG -0.05 -0.19 -0.49 -0.04 1.64 0.87 3mpbB1 LEU 217 HD13 -0.44 -0.00 -0.07 -0.04 0.93 0.38 3mpbB1 LEU 217 HD23 0.18 0.11 -0.11 -0.04 0.89 1.03 3mpbB1 VAL 218 H 0.35 0.32 0.08 -0.55 8.24 8.43 3mpbB1 VAL 218 HA -0.03 0.07 0.78 -0.75 4.13 4.21 3mpbB1 VAL 218 HB -0.39 0.04 0.00 -0.04 2.12 1.73 3mpbB1 VAL 218 HG13 -0.49 0.05 -0.17 -0.04 0.97 0.31 3mpbB1 VAL 218 HG23 -0.35 0.00 -0.18 -0.04 0.95 0.38 3mpbB1 LEU 219 H -0.11 0.09 0.11 -0.55 8.37 7.92 3mpbB1 LEU 219 HA 0.07 0.21 0.74 -0.75 4.35 4.62 3mpbB1 LEU 219 HB2 -0.13 -0.05 0.07 -0.04 1.64 1.50 3mpbB1 LEU 219 HB3 -0.05 0.02 0.12 -0.04 1.64 1.70 3mpbB1 LEU 219 HG -0.03 -0.01 -0.07 -0.04 1.64 1.49 3mpbB1 LEU 219 HD13 -0.04 0.00 0.01 -0.04 0.93 0.86 3mpbB1 LEU 219 HD23 0.07 0.00 -0.20 -0.04 0.89 0.72 3mpbB1 CYS 220 H -0.05 0.92 0.27 -0.55 8.50 9.08 3mpbB1 CYS 220 HA -0.60 0.11 0.23 -0.75 4.58 3.56 3mpbB1 CYS 220 HB2 0.07 0.05 -0.21 -0.04 2.97 2.84 3mpbB1 CYS 220 HB3 -0.01 -0.02 -0.41 -0.04 2.97 2.49 3mpbB1 ASN 221 H -0.29 0.04 -0.33 -0.55 8.53 7.40 3mpbB1 ASN 221 HA -0.21 0.26 0.87 -0.75 4.76 4.92 3mpbB1 ASN 221 HB2 -0.60 0.01 0.16 -0.04 2.88 2.41 3mpbB1 ASN 221 HB3 -0.94 0.02 0.02 -0.04 2.79 1.84 3mpbB1 ASN 221 HD21 -0.33 0.05 0.02 -0.04 7.03 6.72 3mpbB1 ASN 221 HD22 -0.67 0.01 0.01 -0.04 7.74 7.04 3mpbB1 GLU 222 H -0.42 0.52 -0.30 -0.55 8.60 7.86 3mpbB1 GLU 222 HA -0.13 0.22 0.97 -0.75 4.29 4.59 3mpbB1 GLU 222 HB2 -0.08 -0.01 0.18 -0.04 2.09 2.14 3mpbB1 GLU 222 HB3 -0.14 0.02 -0.13 -0.04 1.99 1.70 3mpbB1 GLU 222 HG2 -0.23 0.09 0.06 -0.04 2.34 2.22 3mpbB1 GLU 222 HG3 -0.10 0.05 0.03 -0.04 2.34 2.27 3mpbB1 TYR 223 H -0.12 0.25 -0.15 -0.55 8.29 7.72 3mpbB1 TYR 223 HA 0.11 0.12 0.42 -0.75 4.56 4.45 3mpbB1 TYR 223 HB2 -0.04 0.09 0.02 -0.04 3.06 3.09 3mpbB1 TYR 223 HB3 -0.29 -0.04 -0.07 -0.04 2.98 2.54 3mpbB1 TYR 223 HD2 -0.28 0.05 0.00 -0.04 7.15 6.88 3mpbB1 TYR 223 HE2 -0.82 0.09 -0.07 -0.04 6.85 6.01 3mpbB1 ARG 224 H -0.02 0.12 -0.29 -0.55 8.46 7.71 3mpbB1 ARG 224 HA -0.07 0.03 0.17 -0.75 4.34 3.72 3mpbB1 ARG 224 HB2 -0.08 0.00 0.01 -0.04 1.90 1.79 3mpbB1 ARG 224 HB3 -0.07 0.04 -0.00 -0.04 1.80 1.73 3mpbB1 ARG 224 HG2 -0.03 0.03 0.01 -0.04 1.67 1.64 3mpbB1 ARG 224 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 3mpbB1 ARG 224 HD2 -0.04 0.08 0.01 -0.04 3.22 3.23 3mpbB1 ARG 224 HD3 -0.02 -0.13 -0.07 -0.04 3.22 2.96 3mpbB1 GLN 225 H -0.27 0.13 -0.32 -0.55 8.47 7.46 3mpbB1 GLN 225 HA -0.21 0.20 0.80 -0.75 4.36 4.39 3mpbB1 GLN 225 HB2 -0.26 0.01 0.14 -0.04 2.15 2.00 3mpbB1 GLN 225 HB3 -0.27 -0.06 0.04 -0.04 2.02 1.69 3mpbB1 GLN 225 HG2 -1.17 0.08 -0.28 -0.04 2.40 0.99 3mpbB1 GLN 225 HG3 -0.44 -0.03 -0.01 -0.04 2.39 1.87 3mpbB1 GLN 225 HE21 -0.18 -0.03 0.00 -0.04 6.97 6.72 3mpbB1 GLN 225 HE22 -0.69 -0.01 -0.05 -0.04 7.69 6.91 3mpbB1 PHE 226 H -0.20 0.92 -0.06 -0.55 8.34 8.45 3mpbB1 PHE 226 HA -0.06 0.18 0.80 -0.75 4.62 4.78 3mpbB1 PHE 226 HB2 -0.29 0.01 0.02 -0.04 3.15 2.86 3mpbB1 PHE 226 HB3 0.01 0.01 0.01 -0.04 3.06 3.05 3mpbB1 PHE 226 HD2 -0.03 0.01 -0.02 -0.04 7.28 7.21 3mpbB1 PHE 226 HE2 -0.03 0.03 -0.03 -0.04 7.38 7.31 3mpbB1 PHE 226 HZ 0.00 -0.06 -0.04 -0.04 7.32 7.18 3mpbB1 ARG 227 H -0.22 0.20 -0.31 -0.55 8.46 7.58 3mpbB1 ARG 227 HA -0.19 0.22 0.70 -0.75 4.34 4.32 3mpbB1 ARG 227 HB2 -0.09 -0.02 -0.01 -0.04 1.90 1.74 3mpbB1 ARG 227 HB3 -0.94 -0.02 -0.15 -0.04 1.80 0.65 3mpbB1 ARG 227 HG2 -0.20 0.10 -0.07 -0.04 1.67 1.46 3mpbB1 ARG 227 HG3 -0.09 0.02 0.01 -0.04 1.67 1.58 3mpbB1 ARG 227 HD2 -0.08 -0.05 -0.16 -0.04 3.22 2.89 3mpbB1 ARG 227 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.12