============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. HIS 10 0.900 46.198 27.411 -22.457 -99.200 -91.000 HIS 24 0.900 65.990 28.531 -23.768 -99.200 -91.000 TYR 25 0.840 61.224 28.149 -24.404 -99.200 -91.000 TYR 43 0.840 49.235 24.876 -30.798 -99.200 -91.000 TRP 47 1.040 59.156 13.907 -18.554 -99.200 -91.000 TRP6 47 1.020 58.716 12.042 -17.175 -99.200 -91.000 PHE 53 1.000 47.884 23.734 -26.242 -99.200 -91.000 PHE 67 1.000 46.876 33.267 -24.848 -99.200 -91.000 PHE 70 1.000 45.756 30.323 -13.770 -99.200 -91.000 TYR 88 0.840 35.507 41.279 -9.089 -99.200 -91.000 PHE 109 1.000 40.278 36.130 -15.993 -99.200 -91.000 HIS 115 0.900 50.309 40.815 -15.469 -99.200 -91.000 HIS 116 0.900 44.681 40.593 -22.160 -99.200 -91.000 PHE 117 1.000 46.401 36.244 -15.210 -99.200 -91.000 TYR 120 0.840 42.807 25.045 -20.587 -99.200 -91.000 TYR 125 0.840 44.389 11.924 -20.533 -99.200 -91.000 TRP 129 1.040 56.485 12.463 -25.879 -99.200 -91.000 TRP6 129 1.020 58.790 11.930 -25.867 -99.200 -91.000 TRP 139 1.040 63.225 7.383 -15.454 -99.200 -91.000 TRP6 139 1.020 65.011 6.918 -16.939 -99.200 -91.000 PHE 151 1.000 53.118 27.164 -17.371 -99.200 -91.000 HIS 153 0.900 56.354 28.984 -10.239 -99.200 -91.000 TYR 157 0.840 58.495 42.181 -10.919 -99.200 -91.000 TYR 165 0.840 44.166 38.854 -1.495 -99.200 -91.000 PHE 168 1.000 44.195 35.848 -10.619 -99.200 -91.000 PHE 174 1.000 44.208 31.133 -8.808 -99.200 -91.000 TYR 175 0.840 45.503 27.863 -0.440 -99.200 -91.000 PHE 191 1.000 55.415 34.716 -3.979 -99.200 -91.000 HIS 199 0.900 54.843 30.645 -6.728 -99.200 -91.000 PHE 203 1.000 48.943 38.338 -10.284 -99.200 -91.000 HIS 205 0.900 53.243 48.504 -7.065 -99.200 -91.000 HIS 206 0.900 57.643 47.052 -12.891 -99.200 -91.000 HIS 213 0.900 61.111 38.227 -11.890 -99.200 -91.000 HIS 214 0.900 60.008 33.677 -12.209 -99.200 -91.000 PHE 217 1.000 59.104 26.010 -18.694 -99.200 -91.000 HIS 218 0.900 58.541 20.411 -9.690 -99.200 -91.000 TRP 222 1.040 71.277 20.828 -4.429 -99.200 -91.000 TRP6 222 1.020 71.020 23.098 -5.059 -99.200 -91.000 HIS 246 0.900 63.442 31.810 -5.515 -99.200 -91.000 HIS 250 0.900 61.789 28.542 3.448 -99.200 -91.000 TYR 255 0.840 64.640 33.253 -11.026 -99.200 -91.000 PHE 256 1.000 66.838 28.502 -17.963 -99.200 -91.000 PHE 257 1.000 67.838 36.794 -18.431 -99.200 -91.000 PHE 267 1.000 59.658 25.210 -8.727 -99.200 -91.000 TYR 272 0.840 53.234 20.166 3.349 -99.200 -91.000 TYR 274 0.840 47.264 19.906 2.425 -99.200 -91.000 HIS 277 0.900 49.519 24.597 6.086 -99.200 -91.000 TRP 282 1.040 59.557 35.063 3.729 -99.200 -91.000 TRP6 282 1.020 61.864 35.098 4.238 -99.200 -91.000 PHE 292 1.000 67.840 36.762 -5.608 -99.200 -91.000 TYR 293 0.840 67.160 30.450 3.570 -99.200 -91.000 HIS 294 0.900 71.224 29.028 0.190 -99.200 -91.000 PHE 302 1.000 63.954 39.952 -7.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpyB1 MET 1 HA -0.11 0.01 0.22 -0.75 4.52 3.89 1mpyB1 MET 1 HB2 -0.03 0.17 0.23 -0.04 2.15 2.49 1mpyB1 MET 1 HB3 -0.03 -0.11 0.12 -0.04 2.03 1.97 1mpyB1 MET 1 HG2 -0.07 0.13 0.14 -0.04 2.63 2.79 1mpyB1 MET 1 HG3 -0.03 -0.09 0.07 -0.04 2.56 2.47 1mpyB1 MET 1 HE3 -0.02 -0.01 0.02 -0.04 2.10 2.06 1mpyB1 ASN 2 H -0.08 0.56 0.30 -0.55 8.53 8.77 1mpyB1 ASN 2 HA -0.03 0.02 0.49 -0.75 4.76 4.48 1mpyB1 ASN 2 HB2 -0.04 0.01 0.23 -0.04 2.88 3.04 1mpyB1 ASN 2 HB3 -0.03 -0.07 0.11 -0.04 2.79 2.76 1mpyB1 ASN 2 HD21 -0.04 -0.04 -0.02 -0.04 7.03 6.89 1mpyB1 ASN 2 HD22 -0.02 -0.06 0.01 -0.04 7.74 7.63 1mpyB1 LYS 3 H -0.10 0.18 0.02 -0.55 8.42 7.97 1mpyB1 LYS 3 HA -0.05 0.21 0.88 -0.75 4.32 4.61 1mpyB1 LYS 3 HB2 -0.10 0.24 -0.19 -0.04 1.87 1.78 1mpyB1 LYS 3 HB3 -0.07 -0.06 0.10 -0.04 1.79 1.71 1mpyB1 LYS 3 HG2 -0.06 -0.06 -0.33 -0.04 1.46 0.97 1mpyB1 LYS 3 HG3 -0.08 0.13 -0.36 -0.04 1.46 1.11 1mpyB1 LYS 3 HD2 -0.05 -0.09 0.02 -0.04 1.69 1.53 1mpyB1 LYS 3 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.59 1mpyB1 LYS 3 HE2 -0.04 -0.11 -0.00 -0.04 2.99 2.80 1mpyB1 LYS 3 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 1mpyB1 GLY 4 H -0.08 0.27 -0.37 -0.55 8.43 7.71 1mpyB1 GLY 4 HA2 -0.05 0.05 0.27 -0.51 4.01 3.77 1mpyB1 GLY 4 HA3 -0.05 0.09 0.81 -0.51 4.01 4.35 1mpyB1 VAL 5 H -0.14 0.13 -0.10 -0.55 8.24 7.58 1mpyB1 VAL 5 HA -0.09 0.04 0.68 -0.75 4.13 4.01 1mpyB1 VAL 5 HB -0.40 0.10 0.06 -0.04 2.12 1.84 1mpyB1 VAL 5 HG13 -0.21 -0.02 -0.19 -0.04 0.97 0.51 1mpyB1 VAL 5 HG23 -0.14 -0.01 -0.08 -0.04 0.95 0.67 1mpyB1 MET 6 H -0.07 0.61 0.40 -0.55 8.47 8.87 1mpyB1 MET 6 HA -0.08 0.21 0.88 -0.75 4.52 4.79 1mpyB1 MET 6 HB2 -0.05 0.06 0.08 -0.04 2.15 2.20 1mpyB1 MET 6 HB3 -0.04 -0.04 -0.03 -0.04 2.03 1.88 1mpyB1 MET 6 HG2 -0.04 0.01 -0.07 -0.04 2.63 2.49 1mpyB1 MET 6 HG3 -0.05 -0.03 -0.08 -0.04 2.56 2.36 1mpyB1 MET 6 HE3 -0.05 0.01 -0.22 -0.04 2.10 1.80 1mpyB1 ARG 7 H 0.02 0.27 0.26 -0.55 8.46 8.46 1mpyB1 ARG 7 HA 0.07 0.08 0.45 -0.75 4.34 4.18 1mpyB1 ARG 7 HB2 -0.01 0.14 0.17 -0.04 1.90 2.15 1mpyB1 ARG 7 HB3 -0.02 0.12 -0.13 -0.04 1.80 1.73 1mpyB1 ARG 7 HG2 -0.02 -0.12 -0.15 -0.04 1.67 1.33 1mpyB1 ARG 7 HG3 0.00 -0.01 -0.38 -0.04 1.67 1.24 1mpyB1 ARG 7 HD2 -0.00 0.08 -0.06 -0.04 3.22 3.19 1mpyB1 ARG 7 HD3 -0.02 0.01 -0.06 -0.04 3.22 3.11 1mpyB1 PRO 8 HA -0.26 0.09 0.72 -0.51 4.44 4.48 1mpyB1 PRO 8 HB2 -0.51 0.06 0.05 -0.04 2.28 1.84 1mpyB1 PRO 8 HB3 -0.37 -0.02 0.05 -0.04 2.02 1.64 1mpyB1 PRO 8 HG2 -0.14 0.24 0.25 -0.04 2.03 2.34 1mpyB1 PRO 8 HG3 0.25 0.01 0.09 -0.04 2.03 2.34 1mpyB1 PRO 8 HD2 -0.07 0.18 0.31 -0.04 3.68 4.06 1mpyB1 PRO 8 HD3 0.10 0.03 0.24 -0.04 3.65 3.98 1mpyB1 GLY 9 H -0.04 0.78 0.46 -0.55 8.43 9.09 1mpyB1 GLY 9 HA2 0.13 0.13 0.52 -0.51 4.01 4.27 1mpyB1 GLY 9 HA3 0.26 -0.06 0.15 -0.51 4.01 3.85 1mpyB1 HIS 10 H -0.06 0.31 0.27 -0.55 8.41 8.38 1mpyB1 HIS 10 HA 0.00 0.40 0.66 -0.75 4.63 4.94 1mpyB1 HIS 10 HB2 0.12 -0.04 -0.17 -0.04 3.26 3.14 1mpyB1 HIS 10 HB3 -0.09 0.25 -0.19 -0.04 3.20 3.13 1mpyB1 HIS 10 HD2 0.18 0.01 -0.50 -0.04 6.97 6.61 1mpyB1 HIS 10 HE1 -0.88 0.02 -0.24 -0.04 7.75 6.61 1mpyB1 VAL 11 H -0.16 0.58 0.37 -0.55 8.24 8.48 1mpyB1 VAL 11 HA -0.11 0.27 0.98 -0.75 4.13 4.52 1mpyB1 VAL 11 HB -0.22 0.01 -0.06 -0.04 2.12 1.81 1mpyB1 VAL 11 HG13 -0.66 0.01 0.05 -0.04 0.97 0.32 1mpyB1 VAL 11 HG23 -0.19 -0.00 -0.05 -0.04 0.95 0.67 1mpyB1 GLN 12 H -0.55 0.53 0.31 -0.55 8.47 8.21 1mpyB1 GLN 12 HA -0.37 0.37 1.12 -0.75 4.36 4.73 1mpyB1 GLN 12 HB2 -0.76 -0.01 0.00 -0.04 2.15 1.34 1mpyB1 GLN 12 HB3 -1.36 -0.10 0.19 -0.04 2.02 0.71 1mpyB1 GLN 12 HG2 -0.34 0.02 -0.26 -0.04 2.40 1.78 1mpyB1 GLN 12 HG3 -0.34 0.06 -0.12 -0.04 2.39 1.95 1mpyB1 GLN 12 HE21 0.07 0.01 -0.11 -0.04 6.97 6.90 1mpyB1 GLN 12 HE22 -0.11 0.01 -0.15 -0.04 7.69 7.39 1mpyB1 LEU 13 H -0.27 0.43 0.25 -0.55 8.37 8.23 1mpyB1 LEU 13 HA -0.18 0.18 1.04 -0.75 4.35 4.64 1mpyB1 LEU 13 HB2 -0.20 -0.05 0.05 -0.04 1.64 1.40 1mpyB1 LEU 13 HB3 -0.11 0.06 0.05 -0.04 1.64 1.59 1mpyB1 LEU 13 HG -0.21 -0.06 -0.14 -0.04 1.64 1.19 1mpyB1 LEU 13 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.71 1mpyB1 LEU 13 HD23 -0.11 -0.00 -0.07 -0.04 0.89 0.67 1mpyB1 ARG 14 H -0.10 0.67 0.32 -0.55 8.46 8.79 1mpyB1 ARG 14 HA -0.09 0.30 0.94 -0.75 4.34 4.73 1mpyB1 ARG 14 HB2 -0.06 -0.12 -0.05 -0.04 1.90 1.62 1mpyB1 ARG 14 HB3 -0.06 0.13 -0.04 -0.04 1.80 1.80 1mpyB1 ARG 14 HG2 -0.08 0.02 -0.15 -0.04 1.67 1.41 1mpyB1 ARG 14 HG3 -0.09 -0.08 -0.32 -0.04 1.67 1.14 1mpyB1 ARG 14 HD2 -0.05 -0.07 -0.07 -0.04 3.22 2.99 1mpyB1 ARG 14 HD3 -0.05 -0.04 -0.15 -0.04 3.22 2.95 1mpyB1 VAL 15 H -0.06 0.63 0.23 -0.55 8.24 8.49 1mpyB1 VAL 15 HA -0.03 0.15 0.91 -0.75 4.13 4.41 1mpyB1 VAL 15 HB -0.00 -0.11 -0.04 -0.04 2.12 1.92 1mpyB1 VAL 15 HG13 0.01 0.00 -0.25 -0.04 0.97 0.70 1mpyB1 VAL 15 HG23 -0.03 -0.00 -0.34 -0.04 0.95 0.53 1mpyB1 LEU 16 H -0.02 0.10 0.10 -0.55 8.37 8.00 1mpyB1 LEU 16 HA -0.02 0.47 0.69 -0.75 4.35 4.73 1mpyB1 LEU 16 HB2 -0.02 -0.07 0.07 -0.04 1.64 1.58 1mpyB1 LEU 16 HB3 -0.02 0.02 0.06 -0.04 1.64 1.66 1mpyB1 LEU 16 HG -0.03 0.07 0.02 -0.04 1.64 1.66 1mpyB1 LEU 16 HD13 -0.03 -0.01 -0.47 -0.04 0.93 0.39 1mpyB1 LEU 16 HD23 -0.03 -0.02 0.09 -0.04 0.89 0.89 1mpyB1 ASP 17 H -0.01 0.06 -0.07 -0.55 8.40 7.83 1mpyB1 ASP 17 HA -0.01 0.23 0.82 -0.75 4.63 4.91 1mpyB1 ASP 17 HB2 -0.01 0.16 -0.13 -0.04 2.71 2.68 1mpyB1 ASP 17 HB3 -0.01 -0.08 0.08 -0.04 2.70 2.66 1mpyB1 MET 18 H -0.01 0.29 0.06 -0.55 8.47 8.26 1mpyB1 MET 18 HA -0.00 0.07 0.31 -0.75 4.52 4.14 1mpyB1 MET 18 HB2 -0.02 0.07 0.11 -0.04 2.15 2.27 1mpyB1 MET 18 HB3 -0.01 -0.00 0.13 -0.04 2.03 2.11 1mpyB1 MET 18 HG2 -0.02 0.14 -0.00 -0.04 2.63 2.71 1mpyB1 MET 18 HG3 -0.01 -0.01 -0.15 -0.04 2.56 2.35 1mpyB1 MET 18 HE3 -0.06 0.00 -0.09 -0.04 2.10 1.92 1mpyB1 SER 19 H -0.00 0.15 -0.04 -0.55 8.46 8.03 1mpyB1 SER 19 HA 0.01 0.10 0.33 -0.75 4.49 4.17 1mpyB1 SER 19 HB2 0.00 0.02 -0.01 -0.04 3.95 3.92 1mpyB1 SER 19 HB3 0.00 0.08 0.04 -0.04 3.93 4.01 1mpyB1 LYS 20 H 0.00 0.08 -0.37 -0.55 8.42 7.58 1mpyB1 LYS 20 HA 0.01 0.13 0.49 -0.75 4.32 4.20 1mpyB1 LYS 20 HB2 -0.00 0.06 0.10 -0.04 1.87 1.99 1mpyB1 LYS 20 HB3 -0.01 0.03 0.03 -0.04 1.79 1.81 1mpyB1 LYS 20 HG2 -0.00 -0.11 -0.00 -0.04 1.46 1.31 1mpyB1 LYS 20 HG3 -0.01 0.06 0.01 -0.04 1.46 1.49 1mpyB1 LYS 20 HD2 -0.00 0.05 0.03 -0.04 1.69 1.73 1mpyB1 LYS 20 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1mpyB1 LYS 20 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1mpyB1 LYS 20 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98 1mpyB1 ALA 21 H 0.03 0.47 -0.06 -0.55 8.40 8.29 1mpyB1 ALA 21 HA 0.07 -0.02 0.45 -0.75 4.34 4.08 1mpyB1 ALA 21 HB3 0.11 0.02 0.09 -0.04 1.41 1.59 1mpyB1 LEU 22 H 0.05 0.59 -0.14 -0.55 8.37 8.33 1mpyB1 LEU 22 HA 0.11 0.00 0.35 -0.75 4.35 4.06 1mpyB1 LEU 22 HB2 0.02 0.06 0.09 -0.04 1.64 1.77 1mpyB1 LEU 22 HB3 0.02 0.02 -0.05 -0.04 1.64 1.59 1mpyB1 LEU 22 HG 0.01 0.02 -0.04 -0.04 1.64 1.58 1mpyB1 LEU 22 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1mpyB1 LEU 22 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 1mpyB1 GLU 23 H 0.03 0.42 -0.21 -0.55 8.60 8.30 1mpyB1 GLU 23 HA -0.00 0.02 0.38 -0.75 4.29 3.93 1mpyB1 GLU 23 HB2 0.02 0.13 0.23 -0.04 2.09 2.42 1mpyB1 GLU 23 HB3 -0.00 0.01 0.04 -0.04 1.99 1.99 1mpyB1 GLU 23 HG2 -0.00 -0.04 0.07 -0.04 2.34 2.33 1mpyB1 GLU 23 HG3 0.01 0.21 0.15 -0.04 2.34 2.67 1mpyB1 HIS 24 H 0.08 0.46 -0.15 -0.55 8.41 8.25 1mpyB1 HIS 24 HA -0.12 0.05 0.42 -0.75 4.63 4.23 1mpyB1 HIS 24 HB2 -0.13 0.04 0.17 -0.04 3.26 3.30 1mpyB1 HIS 24 HB3 -0.28 0.10 0.25 -0.04 3.20 3.23 1mpyB1 HIS 24 HD2 -1.91 -0.01 -0.17 -0.04 6.97 4.84 1mpyB1 HIS 24 HE1 0.31 0.12 -0.16 -0.04 7.75 7.97 1mpyB1 TYR 25 H 0.09 0.72 0.07 -0.55 8.29 8.62 1mpyB1 TYR 25 HA -0.11 -0.02 0.50 -0.75 4.56 4.18 1mpyB1 TYR 25 HB2 -0.01 0.08 0.05 -0.04 3.06 3.14 1mpyB1 TYR 25 HB3 -0.06 -0.02 -0.03 -0.04 2.98 2.83 1mpyB1 TYR 25 HD2 -0.07 0.04 -0.03 -0.04 7.15 7.05 1mpyB1 TYR 25 HE2 0.03 -0.03 -0.06 -0.04 6.85 6.75 1mpyB1 VAL 26 H 0.03 0.78 -0.04 -0.55 8.24 8.45 1mpyB1 VAL 26 HA -0.04 0.30 0.88 -0.75 4.13 4.51 1mpyB1 VAL 26 HB -0.05 0.05 0.08 -0.04 2.12 2.16 1mpyB1 VAL 26 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 1mpyB1 VAL 26 HG23 -0.02 0.08 -0.08 -0.04 0.95 0.89 1mpyB1 GLU 27 H -0.05 0.43 0.05 -0.55 8.60 8.48 1mpyB1 GLU 27 HA -0.06 0.12 0.63 -0.75 4.29 4.22 1mpyB1 GLU 27 HB2 -0.05 0.38 0.25 -0.04 2.09 2.62 1mpyB1 GLU 27 HB3 -0.05 -0.05 0.05 -0.04 1.99 1.90 1mpyB1 GLU 27 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.24 1mpyB1 GLU 27 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.28 1mpyB1 LEU 28 H -0.16 0.36 0.03 -0.55 8.37 8.05 1mpyB1 LEU 28 HA -0.16 0.14 0.80 -0.75 4.35 4.38 1mpyB1 LEU 28 HB2 -0.28 -0.00 0.21 -0.04 1.64 1.53 1mpyB1 LEU 28 HB3 -0.46 -0.01 0.16 -0.04 1.64 1.29 1mpyB1 LEU 28 HG -0.18 0.03 -0.02 -0.04 1.64 1.43 1mpyB1 LEU 28 HD13 -0.33 -0.02 -0.09 -0.04 0.93 0.45 1mpyB1 LEU 28 HD23 -0.22 -0.01 -0.10 -0.04 0.89 0.53 1mpyB1 LEU 29 H -0.29 0.56 0.16 -0.55 8.37 8.26 1mpyB1 LEU 29 HA -0.15 0.03 0.38 -0.75 4.35 3.85 1mpyB1 LEU 29 HB2 -0.21 0.06 0.18 -0.04 1.64 1.63 1mpyB1 LEU 29 HB3 -0.17 -0.00 0.02 -0.04 1.64 1.44 1mpyB1 LEU 29 HG -0.22 -0.03 0.02 -0.04 1.64 1.37 1mpyB1 LEU 29 HD13 0.00 0.00 -0.11 -0.04 0.93 0.79 1mpyB1 LEU 29 HD23 -0.75 -0.01 -0.07 -0.04 0.89 0.03 1mpyB1 GLY 30 H -0.10 0.15 -0.67 -0.55 8.43 7.26 1mpyB1 GLY 30 HA2 -0.08 0.15 0.08 -0.51 4.01 3.66 1mpyB1 GLY 30 HA3 -0.04 -0.00 0.65 -0.51 4.01 4.11 1mpyB1 LEU 31 H -0.07 0.26 -0.04 -0.55 8.37 7.97 1mpyB1 LEU 31 HA -0.04 0.08 0.51 -0.75 4.35 4.14 1mpyB1 LEU 31 HB2 -0.02 0.21 0.05 -0.04 1.64 1.85 1mpyB1 LEU 31 HB3 -0.04 -0.05 -0.16 -0.04 1.64 1.36 1mpyB1 LEU 31 HG 0.01 0.05 -0.22 -0.04 1.64 1.44 1mpyB1 LEU 31 HD13 -0.09 -0.01 -0.18 -0.04 0.93 0.61 1mpyB1 LEU 31 HD23 -0.09 -0.03 -0.12 -0.04 0.89 0.60 1mpyB1 ILE 32 H -0.14 0.47 0.32 -0.55 8.25 8.35 1mpyB1 ILE 32 HA -0.30 0.10 0.83 -0.75 4.18 4.05 1mpyB1 ILE 32 HB -0.43 -0.02 0.08 -0.04 1.89 1.48 1mpyB1 ILE 32 HG12 -2.64 -0.03 -0.01 -0.04 1.49 -1.23 1mpyB1 ILE 32 HG13 -0.90 0.05 -0.03 -0.04 1.21 0.29 1mpyB1 ILE 32 HG23 -0.63 0.02 -0.09 -0.04 0.93 0.18 1mpyB1 ILE 32 HD13 -0.32 -0.01 0.03 -0.04 0.88 0.54 1mpyB1 GLU 33 H -0.11 0.12 0.18 -0.55 8.60 8.24 1mpyB1 GLU 33 HA -0.01 0.08 0.66 -0.75 4.29 4.26 1mpyB1 GLU 33 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 1mpyB1 GLU 33 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01 1mpyB1 GLU 33 HG2 0.02 0.02 -0.13 -0.04 2.34 2.21 1mpyB1 GLU 33 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1mpyB1 MET 34 H 0.05 0.66 0.47 -0.55 8.47 9.10 1mpyB1 MET 34 HA 0.06 0.22 1.09 -0.75 4.52 5.13 1mpyB1 MET 34 HB2 0.13 -0.06 -0.10 -0.04 2.15 2.07 1mpyB1 MET 34 HB3 0.10 -0.06 -0.04 -0.04 2.03 1.99 1mpyB1 MET 34 HG2 0.05 -0.03 -0.52 -0.04 2.63 2.08 1mpyB1 MET 34 HG3 0.13 0.34 -0.05 -0.04 2.56 2.94 1mpyB1 MET 34 HE3 0.17 0.00 -0.01 -0.04 2.10 2.21 1mpyB1 ASP 35 H 0.07 0.26 0.38 -0.55 8.40 8.56 1mpyB1 ASP 35 HA -0.05 0.17 0.75 -0.75 4.63 4.75 1mpyB1 ASP 35 HB2 -0.23 0.05 -0.36 -0.04 2.71 2.14 1mpyB1 ASP 35 HB3 -0.70 -0.08 -0.11 -0.04 2.70 1.76 1mpyB1 ARG 36 H -0.07 0.31 0.25 -0.55 8.46 8.39 1mpyB1 ARG 36 HA 0.12 0.34 0.88 -0.75 4.34 4.92 1mpyB1 ARG 36 HB2 0.01 -0.01 0.03 -0.04 1.90 1.89 1mpyB1 ARG 36 HB3 0.02 0.03 0.11 -0.04 1.80 1.91 1mpyB1 ARG 36 HG2 0.03 0.05 0.08 -0.04 1.67 1.79 1mpyB1 ARG 36 HG3 0.02 -0.09 -0.62 -0.04 1.67 0.94 1mpyB1 ARG 36 HD2 0.01 0.00 -0.09 -0.04 3.22 3.10 1mpyB1 ARG 36 HD3 0.01 -0.00 -0.06 -0.04 3.22 3.12 1mpyB1 ASP 37 H 0.07 0.38 0.19 -0.55 8.40 8.50 1mpyB1 ASP 37 HA 0.04 0.29 1.02 -0.75 4.63 5.23 1mpyB1 ASP 37 HB2 0.05 -0.19 0.16 -0.04 2.71 2.69 1mpyB1 ASP 37 HB3 0.03 -0.40 -0.00 -0.04 2.70 2.28 1mpyB1 ASP 38 H 0.02 0.18 0.23 -0.55 8.40 8.28 1mpyB1 ASP 38 HA 0.00 0.14 0.42 -0.75 4.63 4.43 1mpyB1 ASP 38 HB2 0.00 0.01 0.16 -0.04 2.71 2.84 1mpyB1 ASP 38 HB3 0.00 0.03 0.08 -0.04 2.70 2.77 1mpyB1 GLN 39 H 0.01 -0.08 -0.01 -0.55 8.47 7.84 1mpyB1 GLN 39 HA -0.01 0.23 0.59 -0.75 4.36 4.42 1mpyB1 GLN 39 HB2 -0.01 -0.05 0.00 -0.04 2.15 2.05 1mpyB1 GLN 39 HB3 -0.01 0.08 0.13 -0.04 2.02 2.18 1mpyB1 GLN 39 HG2 0.01 -0.18 0.07 -0.04 2.40 2.26 1mpyB1 GLN 39 HG3 -0.00 0.09 0.03 -0.04 2.39 2.47 1mpyB1 GLN 39 HE21 -0.00 0.04 -0.04 -0.04 6.97 6.92 1mpyB1 GLN 39 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.58 1mpyB1 GLY 40 H 0.00 0.22 -0.70 -0.55 8.43 7.41 1mpyB1 GLY 40 HA2 -0.00 0.08 0.26 -0.51 4.01 3.84 1mpyB1 GLY 40 HA3 -0.02 0.11 0.32 -0.51 4.01 3.91 1mpyB1 ARG 41 H -0.01 -0.12 -0.19 -0.55 8.46 7.58 1mpyB1 ARG 41 HA -0.11 0.27 0.76 -0.75 4.34 4.51 1mpyB1 ARG 41 HB2 -0.11 -0.16 0.01 -0.04 1.90 1.60 1mpyB1 ARG 41 HB3 -0.38 0.04 -0.06 -0.04 1.80 1.36 1mpyB1 ARG 41 HG2 -0.19 0.06 -0.13 -0.04 1.67 1.36 1mpyB1 ARG 41 HG3 -0.10 0.03 -0.05 -0.04 1.67 1.51 1mpyB1 ARG 41 HD2 -0.06 0.06 -0.06 -0.04 3.22 3.12 1mpyB1 ARG 41 HD3 -0.06 -0.16 -0.06 -0.04 3.22 2.91 1mpyB1 VAL 42 H -0.18 0.44 0.32 -0.55 8.24 8.27 1mpyB1 VAL 42 HA 0.04 0.27 1.11 -0.75 4.13 4.80 1mpyB1 VAL 42 HB -0.07 -0.09 0.15 -0.04 2.12 2.07 1mpyB1 VAL 42 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 1mpyB1 VAL 42 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.80 1mpyB1 TYR 43 H 0.24 0.59 0.25 -0.55 8.29 8.82 1mpyB1 TYR 43 HA -0.21 0.20 0.96 -0.75 4.56 4.75 1mpyB1 TYR 43 HB2 -0.15 -0.16 0.14 -0.04 3.06 2.85 1mpyB1 TYR 43 HB3 -0.27 0.10 -0.09 -0.04 2.98 2.69 1mpyB1 TYR 43 HD2 -1.19 0.08 -0.32 -0.04 7.15 5.69 1mpyB1 TYR 43 HE2 -0.46 -0.03 -0.25 -0.04 6.85 6.07 1mpyB1 LEU 44 H 0.02 0.76 0.47 -0.55 8.37 9.08 1mpyB1 LEU 44 HA 0.04 0.27 1.12 -0.75 4.35 5.03 1mpyB1 LEU 44 HB2 -0.04 -0.09 -0.02 -0.04 1.64 1.45 1mpyB1 LEU 44 HB3 -0.02 0.11 -0.09 -0.04 1.64 1.60 1mpyB1 LEU 44 HG -0.03 -0.05 -0.55 -0.04 1.64 0.98 1mpyB1 LEU 44 HD13 -0.13 0.01 -0.19 -0.04 0.93 0.58 1mpyB1 LEU 44 HD23 -0.02 -0.01 -0.36 -0.04 0.89 0.46 1mpyB1 LYS 45 H 0.01 0.74 0.38 -0.55 8.42 9.00 1mpyB1 LYS 45 HA 0.11 -0.09 0.85 -0.75 4.32 4.44 1mpyB1 LYS 45 HB2 0.10 0.02 0.09 -0.04 1.87 2.03 1mpyB1 LYS 45 HB3 0.13 0.14 -0.10 -0.04 1.79 1.92 1mpyB1 LYS 45 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.41 1mpyB1 LYS 45 HG3 0.03 -0.07 -0.35 -0.04 1.46 1.03 1mpyB1 LYS 45 HD2 0.14 0.17 -0.09 -0.04 1.69 1.87 1mpyB1 LYS 45 HD3 0.18 -0.10 -0.10 -0.04 1.68 1.61 1mpyB1 LYS 45 HE2 0.22 -0.07 -0.03 -0.04 2.99 3.07 1mpyB1 LYS 45 HE3 0.11 -0.09 -0.07 -0.04 2.99 2.90 1mpyB1 ALA 46 H 0.10 0.14 0.19 -0.55 8.40 8.28 1mpyB1 ALA 46 HA 0.10 0.17 0.74 -0.75 4.34 4.60 1mpyB1 ALA 46 HB3 0.09 0.03 -0.15 -0.04 1.41 1.34 1mpyB1 TRP 47 H 0.34 0.32 0.19 -0.55 7.97 8.28 1mpyB1 TRP 47 HA 0.21 0.15 0.58 -0.75 4.62 4.81 1mpyB1 TRP 47 HB2 0.38 0.11 0.19 -0.04 3.23 3.88 1mpyB1 TRP 47 HB3 0.22 0.00 0.14 -0.04 3.23 3.55 1mpyB1 TRP 47 HD1 0.07 0.08 0.06 -0.04 7.22 7.39 1mpyB1 TRP 47 HE1 0.06 0.15 -0.03 -0.04 10.20 10.34 1mpyB1 TRP 47 HE3 0.21 0.03 -0.14 -0.04 7.59 7.65 1mpyB1 TRP 47 HZ2 0.09 -0.04 0.05 -0.04 7.44 7.49 1mpyB1 TRP 47 HZ3 0.18 0.03 -0.04 -0.04 7.13 7.26 1mpyB1 TRP 47 HH2 0.24 0.14 0.13 -0.04 7.19 7.66 1mpyB1 THR 48 H -0.66 0.35 0.09 -0.55 8.28 7.52 1mpyB1 THR 48 HA -0.30 0.12 0.57 -0.75 4.39 4.04 1mpyB1 THR 48 HB -0.35 -0.04 0.14 -0.04 4.32 4.03 1mpyB1 THR 48 HG23 -1.53 0.00 0.08 -0.04 1.22 -0.27 1mpyB1 GLU 49 H -0.03 0.17 -0.54 -0.55 8.60 7.64 1mpyB1 GLU 49 HA -0.04 0.01 0.58 -0.75 4.29 4.08 1mpyB1 GLU 49 HB2 0.05 0.20 0.10 -0.04 2.09 2.39 1mpyB1 GLU 49 HB3 0.01 -0.05 0.02 -0.04 1.99 1.94 1mpyB1 GLU 49 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.34 1mpyB1 GLU 49 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1mpyB1 VAL 50 H -0.08 0.07 0.15 -0.55 8.24 7.83 1mpyB1 VAL 50 HA -0.21 0.07 0.38 -0.75 4.13 3.62 1mpyB1 VAL 50 HB -0.14 0.04 0.14 -0.04 2.12 2.12 1mpyB1 VAL 50 HG13 -0.53 -0.03 -0.12 -0.04 0.97 0.24 1mpyB1 VAL 50 HG23 -0.23 0.00 0.03 -0.04 0.95 0.72 1mpyB1 ASP 51 H -0.09 0.02 -0.05 -0.55 8.40 7.73 1mpyB1 ASP 51 HA -0.09 0.10 0.73 -0.75 4.63 4.62 1mpyB1 ASP 51 HB2 -0.02 0.02 -0.03 -0.04 2.71 2.65 1mpyB1 ASP 51 HB3 -0.03 -0.03 -0.08 -0.04 2.70 2.52 1mpyB1 LYS 52 H 0.04 0.49 0.22 -0.55 8.42 8.60 1mpyB1 LYS 52 HA 0.12 0.05 0.22 -0.75 4.32 3.96 1mpyB1 LYS 52 HB2 0.12 0.05 0.24 -0.04 1.87 2.24 1mpyB1 LYS 52 HB3 0.36 -0.02 -0.02 -0.04 1.79 2.07 1mpyB1 LYS 52 HG2 0.12 0.02 -0.01 -0.04 1.46 1.55 1mpyB1 LYS 52 HG3 0.13 -0.09 0.00 -0.04 1.46 1.46 1mpyB1 LYS 52 HD2 0.17 -0.05 -0.21 -0.04 1.69 1.56 1mpyB1 LYS 52 HD3 0.17 0.05 -0.09 -0.04 1.68 1.76 1mpyB1 LYS 52 HE2 0.04 0.10 -0.15 -0.04 2.99 2.94 1mpyB1 LYS 52 HE3 0.08 0.03 -0.04 -0.04 2.99 3.01 1mpyB1 PHE 53 H -0.21 0.15 -0.10 -0.55 8.34 7.64 1mpyB1 PHE 53 HA 0.08 0.16 0.52 -0.75 4.62 4.62 1mpyB1 PHE 53 HB2 0.09 0.03 0.01 -0.04 3.15 3.24 1mpyB1 PHE 53 HB3 0.14 0.03 -0.41 -0.04 3.06 2.77 1mpyB1 PHE 53 HD2 0.04 -0.03 -0.39 -0.04 7.28 6.87 1mpyB1 PHE 53 HE2 -0.15 0.03 -0.27 -0.04 7.38 6.95 1mpyB1 PHE 53 HZ -0.13 -0.04 -0.24 -0.04 7.32 6.87 1mpyB1 SER 54 H 0.20 0.55 0.53 -0.55 8.46 9.19 1mpyB1 SER 54 HA 0.10 0.49 1.12 -0.75 4.49 5.45 1mpyB1 SER 54 HB2 0.21 -0.04 0.07 -0.04 3.95 4.15 1mpyB1 SER 54 HB3 0.14 0.06 0.01 -0.04 3.93 4.10 1mpyB1 LEU 55 H 0.12 0.56 0.37 -0.55 8.37 8.87 1mpyB1 LEU 55 HA -0.19 0.25 1.18 -0.75 4.35 4.83 1mpyB1 LEU 55 HB2 -0.09 -0.00 -0.11 -0.04 1.64 1.39 1mpyB1 LEU 55 HB3 -0.07 -0.03 0.04 -0.04 1.64 1.53 1mpyB1 LEU 55 HG -0.30 -0.01 -0.34 -0.04 1.64 0.94 1mpyB1 LEU 55 HD13 -0.31 0.03 -0.01 -0.04 0.93 0.60 1mpyB1 LEU 55 HD23 -0.48 -0.01 -0.12 -0.04 0.89 0.23 1mpyB1 VAL 56 H -0.23 0.71 0.40 -0.55 8.24 8.57 1mpyB1 VAL 56 HA -0.36 0.30 1.11 -0.75 4.13 4.43 1mpyB1 VAL 56 HB -0.72 -0.01 -0.07 -0.04 2.12 1.27 1mpyB1 VAL 56 HG13 -0.27 -0.01 -0.05 -0.04 0.97 0.59 1mpyB1 VAL 56 HG23 -0.66 -0.01 -0.18 -0.04 0.95 0.06 1mpyB1 LEU 57 H -0.27 0.62 0.33 -0.55 8.37 8.50 1mpyB1 LEU 57 HA -0.21 0.23 1.00 -0.75 4.35 4.61 1mpyB1 LEU 57 HB2 -0.15 0.04 0.16 -0.04 1.64 1.65 1mpyB1 LEU 57 HB3 -0.11 -0.05 -0.09 -0.04 1.64 1.36 1mpyB1 LEU 57 HG -0.14 -0.02 -0.09 -0.04 1.64 1.36 1mpyB1 LEU 57 HD13 -0.41 0.04 -0.26 -0.04 0.93 0.25 1mpyB1 LEU 57 HD23 -0.03 0.00 -0.13 -0.04 0.89 0.68 1mpyB1 ARG 58 H -0.14 0.52 0.25 -0.55 8.46 8.53 1mpyB1 ARG 58 HA -0.10 0.11 0.93 -0.75 4.34 4.53 1mpyB1 ARG 58 HB2 -0.15 -0.04 -0.24 -0.04 1.90 1.43 1mpyB1 ARG 58 HB3 -0.11 0.02 0.01 -0.04 1.80 1.68 1mpyB1 ARG 58 HG2 -0.06 0.20 -0.19 -0.04 1.67 1.58 1mpyB1 ARG 58 HG3 -0.08 -0.02 -0.01 -0.04 1.67 1.53 1mpyB1 ARG 58 HD2 -0.04 -0.03 -0.07 -0.04 3.22 3.04 1mpyB1 ARG 58 HD3 -0.07 -0.03 -0.12 -0.04 3.22 2.96 1mpyB1 GLU 59 H -0.06 0.17 0.11 -0.55 8.60 8.27 1mpyB1 GLU 59 HA -0.04 0.15 0.52 -0.75 4.29 4.17 1mpyB1 GLU 59 HB2 -0.03 0.02 0.17 -0.04 2.09 2.21 1mpyB1 GLU 59 HB3 -0.03 0.08 -0.03 -0.04 1.99 1.97 1mpyB1 GLU 59 HG2 -0.03 -0.09 -0.08 -0.04 2.34 2.10 1mpyB1 GLU 59 HG3 -0.03 0.01 0.06 -0.04 2.34 2.34 1mpyB1 ALA 60 H -0.04 0.79 0.40 -0.55 8.40 9.01 1mpyB1 ALA 60 HA -0.03 0.09 0.61 -0.75 4.34 4.26 1mpyB1 ALA 60 HB3 -0.04 0.01 -0.06 -0.04 1.41 1.28 1mpyB1 ASP 61 H -0.03 0.12 0.14 -0.55 8.40 8.09 1mpyB1 ASP 61 HA -0.02 0.13 0.60 -0.75 4.63 4.59 1mpyB1 ASP 61 HB2 -0.02 0.00 0.08 -0.04 2.71 2.73 1mpyB1 ASP 61 HB3 -0.02 0.02 0.08 -0.04 2.70 2.73 1mpyB1 GLU 62 H -0.03 0.08 -0.06 -0.55 8.60 8.06 1mpyB1 GLU 62 HA -0.03 0.22 0.83 -0.75 4.29 4.56 1mpyB1 GLU 62 HB2 -0.02 0.07 0.12 -0.04 2.09 2.22 1mpyB1 GLU 62 HB3 -0.02 -0.04 -0.06 -0.04 1.99 1.83 1mpyB1 GLU 62 HG2 -0.02 -0.14 0.03 -0.04 2.34 2.16 1mpyB1 GLU 62 HG3 -0.03 0.15 -0.10 -0.04 2.34 2.32 1mpyB1 PRO 63 HA -0.04 0.26 0.50 -0.51 4.44 4.65 1mpyB1 PRO 63 HB2 -0.03 -0.09 0.07 -0.04 2.28 2.19 1mpyB1 PRO 63 HB3 -0.03 -0.06 0.14 -0.04 2.02 2.03 1mpyB1 PRO 63 HG2 -0.03 -0.05 -0.00 -0.04 2.03 1.91 1mpyB1 PRO 63 HG3 -0.03 0.24 0.12 -0.04 2.03 2.32 1mpyB1 PRO 63 HD2 -0.03 0.08 0.23 -0.04 3.68 3.92 1mpyB1 PRO 63 HD3 -0.03 0.14 0.09 -0.04 3.65 3.81 1mpyB1 GLY 64 H -0.05 0.21 0.28 -0.55 8.43 8.32 1mpyB1 GLY 64 HA2 -0.05 -0.03 0.33 -0.51 4.01 3.74 1mpyB1 GLY 64 HA3 -0.05 0.30 0.93 -0.51 4.01 4.68 1mpyB1 MET 65 H -0.05 0.30 0.20 -0.55 8.47 8.37 1mpyB1 MET 65 HA -0.14 0.13 1.05 -0.75 4.52 4.81 1mpyB1 MET 65 HB2 -0.09 -0.05 -0.03 -0.04 2.15 1.95 1mpyB1 MET 65 HB3 -0.04 0.08 0.06 -0.04 2.03 2.09 1mpyB1 MET 65 HG2 -0.11 0.01 -0.37 -0.04 2.63 2.12 1mpyB1 MET 65 HG3 -0.17 0.00 -0.02 -0.04 2.56 2.33 1mpyB1 MET 65 HE3 -0.18 0.01 -0.12 -0.04 2.10 1.77 1mpyB1 ASP 66 H -0.25 0.80 0.41 -0.55 8.40 8.81 1mpyB1 ASP 66 HA -0.04 0.13 0.72 -0.75 4.63 4.69 1mpyB1 ASP 66 HB2 -0.54 0.03 0.14 -0.04 2.71 2.30 1mpyB1 ASP 66 HB3 0.11 -0.03 -0.04 -0.04 2.70 2.70 1mpyB1 PHE 67 H -0.46 0.19 0.27 -0.55 8.34 7.79 1mpyB1 PHE 67 HA -0.11 0.23 0.47 -0.75 4.62 4.46 1mpyB1 PHE 67 HB2 -0.01 0.01 -0.17 -0.04 3.15 2.94 1mpyB1 PHE 67 HB3 -0.03 0.20 0.01 -0.04 3.06 3.19 1mpyB1 PHE 67 HD2 0.01 0.08 -0.49 -0.04 7.28 6.84 1mpyB1 PHE 67 HE2 -0.05 0.01 -0.20 -0.04 7.38 7.10 1mpyB1 PHE 67 HZ -0.10 -0.00 -0.16 -0.04 7.32 7.01 1mpyB1 MET 68 H 0.01 0.57 0.37 -0.55 8.47 8.87 1mpyB1 MET 68 HA 0.02 0.21 1.11 -0.75 4.52 5.10 1mpyB1 MET 68 HB2 -0.02 -0.05 0.00 -0.04 2.15 2.04 1mpyB1 MET 68 HB3 0.17 -0.03 0.14 -0.04 2.03 2.27 1mpyB1 MET 68 HG2 -0.38 0.03 -0.15 -0.04 2.63 2.09 1mpyB1 MET 68 HG3 0.04 0.04 0.05 -0.04 2.56 2.65 1mpyB1 MET 68 HE3 -0.20 0.02 -0.00 -0.04 2.10 1.88 1mpyB1 GLY 69 H -0.09 0.92 0.41 -0.55 8.43 9.13 1mpyB1 GLY 69 HA2 0.13 0.18 1.11 -0.51 4.01 4.92 1mpyB1 GLY 69 HA3 -0.26 -0.01 0.26 -0.51 4.01 3.49 1mpyB1 PHE 70 H 0.36 0.74 0.38 -0.55 8.34 9.27 1mpyB1 PHE 70 HA 0.07 0.14 1.16 -0.75 4.62 5.24 1mpyB1 PHE 70 HB2 0.14 -0.01 0.13 -0.04 3.15 3.36 1mpyB1 PHE 70 HB3 0.05 0.04 -0.00 -0.04 3.06 3.11 1mpyB1 PHE 70 HD2 0.20 0.06 -0.22 -0.04 7.28 7.28 1mpyB1 PHE 70 HE2 0.22 0.02 -0.14 -0.04 7.38 7.45 1mpyB1 PHE 70 HZ 0.08 -0.04 -0.11 -0.04 7.32 7.21 1mpyB1 LYS 71 H -0.02 0.54 0.30 -0.55 8.42 8.69 1mpyB1 LYS 71 HA -0.81 0.25 0.93 -0.75 4.32 3.95 1mpyB1 LYS 71 HB2 -0.47 -0.05 -0.00 -0.04 1.87 1.30 1mpyB1 LYS 71 HB3 -0.18 -0.07 0.08 -0.04 1.79 1.58 1mpyB1 LYS 71 HG2 -0.24 0.16 -0.06 -0.04 1.46 1.28 1mpyB1 LYS 71 HG3 -0.72 0.05 -0.06 -0.04 1.46 0.70 1mpyB1 LYS 71 HD2 -0.05 -0.05 -0.11 -0.04 1.69 1.44 1mpyB1 LYS 71 HD3 -0.07 -0.05 -0.08 -0.04 1.68 1.45 1mpyB1 LYS 71 HE2 -0.03 0.17 -0.00 -0.04 2.99 3.09 1mpyB1 LYS 71 HE3 0.02 -0.07 -0.26 -0.04 2.99 2.63 1mpyB1 VAL 72 H -0.21 0.57 0.30 -0.55 8.24 8.34 1mpyB1 VAL 72 HA -0.07 0.19 1.11 -0.75 4.13 4.60 1mpyB1 VAL 72 HB -0.04 0.02 -0.02 -0.04 2.12 2.05 1mpyB1 VAL 72 HG13 -0.01 -0.01 -0.19 -0.04 0.97 0.72 1mpyB1 VAL 72 HG23 -0.02 -0.02 -0.32 -0.04 0.95 0.55 1mpyB1 VAL 73 H -0.04 0.62 0.32 -0.55 8.24 8.59 1mpyB1 VAL 73 HA -0.03 0.07 0.38 -0.75 4.13 3.80 1mpyB1 VAL 73 HB -0.01 -0.04 0.02 -0.04 2.12 2.04 1mpyB1 VAL 73 HG13 -0.02 0.03 0.06 -0.04 0.97 1.00 1mpyB1 VAL 73 HG23 -0.02 -0.03 0.18 -0.04 0.95 1.04 1mpyB1 ASP 74 H -0.01 0.09 0.04 -0.55 8.40 7.97 1mpyB1 ASP 74 HA 0.01 0.32 0.67 -0.75 4.63 4.88 1mpyB1 ASP 74 HB2 0.01 -0.17 0.24 -0.04 2.71 2.75 1mpyB1 ASP 74 HB3 0.00 0.24 -0.04 -0.04 2.70 2.87 1mpyB1 GLU 75 H 0.02 0.25 0.18 -0.55 8.60 8.51 1mpyB1 GLU 75 HA 0.03 0.08 0.48 -0.75 4.29 4.12 1mpyB1 GLU 75 HB2 0.03 0.04 0.14 -0.04 2.09 2.27 1mpyB1 GLU 75 HB3 0.02 0.03 0.14 -0.04 1.99 2.14 1mpyB1 GLU 75 HG2 0.03 0.06 0.02 -0.04 2.34 2.41 1mpyB1 GLU 75 HG3 0.02 0.02 -0.10 -0.04 2.34 2.24 1mpyB1 ASP 76 H 0.01 0.11 -0.09 -0.55 8.40 7.89 1mpyB1 ASP 76 HA 0.01 0.11 0.37 -0.75 4.63 4.36 1mpyB1 ASP 76 HB2 -0.00 -0.01 0.05 -0.04 2.71 2.71 1mpyB1 ASP 76 HB3 -0.00 0.09 0.03 -0.04 2.70 2.78 1mpyB1 ALA 77 H -0.00 0.03 -0.28 -0.55 8.40 7.60 1mpyB1 ALA 77 HA -0.01 0.13 0.46 -0.75 4.34 4.16 1mpyB1 ALA 77 HB3 -0.02 0.06 0.12 -0.04 1.41 1.53 1mpyB1 LEU 78 H 0.01 0.24 -0.27 -0.55 8.37 7.80 1mpyB1 LEU 78 HA 0.02 0.06 0.30 -0.75 4.35 3.98 1mpyB1 LEU 78 HB2 0.03 0.01 0.05 -0.04 1.64 1.70 1mpyB1 LEU 78 HB3 0.03 0.09 0.19 -0.04 1.64 1.91 1mpyB1 LEU 78 HG 0.06 0.03 -0.20 -0.04 1.64 1.49 1mpyB1 LEU 78 HD13 0.09 0.01 -0.15 -0.04 0.93 0.83 1mpyB1 LEU 78 HD23 0.08 -0.04 -0.03 -0.04 0.89 0.86 1mpyB1 ARG 79 H 0.01 0.58 -0.09 -0.55 8.46 8.41 1mpyB1 ARG 79 HA 0.02 0.03 0.37 -0.75 4.34 4.00 1mpyB1 ARG 79 HB2 0.01 0.11 0.07 -0.04 1.90 2.04 1mpyB1 ARG 79 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 1mpyB1 ARG 79 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 1mpyB1 ARG 79 HG3 0.02 0.29 0.11 -0.04 1.67 2.05 1mpyB1 ARG 79 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 1mpyB1 ARG 79 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 1mpyB1 GLN 80 H -0.00 0.35 -0.32 -0.55 8.47 7.95 1mpyB1 GLN 80 HA -0.01 0.03 0.44 -0.75 4.36 4.06 1mpyB1 GLN 80 HB2 -0.01 -0.05 0.12 -0.04 2.15 2.17 1mpyB1 GLN 80 HB3 -0.01 0.14 0.25 -0.04 2.02 2.36 1mpyB1 GLN 80 HG2 -0.03 0.09 -0.21 -0.04 2.40 2.20 1mpyB1 GLN 80 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.31 1mpyB1 GLN 80 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 1mpyB1 GLN 80 HE22 -0.02 -0.05 -0.01 -0.04 7.69 7.57 1mpyB1 LEU 81 H -0.02 0.58 -0.04 -0.55 8.37 8.35 1mpyB1 LEU 81 HA -0.07 0.10 0.27 -0.75 4.35 3.90 1mpyB1 LEU 81 HB2 -0.02 0.03 0.07 -0.04 1.64 1.68 1mpyB1 LEU 81 HB3 -0.07 -0.06 0.01 -0.04 1.64 1.48 1mpyB1 LEU 81 HG -0.05 0.01 0.08 -0.04 1.64 1.64 1mpyB1 LEU 81 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1mpyB1 LEU 81 HD23 -0.09 -0.00 0.04 -0.04 0.89 0.79 1mpyB1 GLU 82 H -0.01 0.28 -0.45 -0.55 8.60 7.88 1mpyB1 GLU 82 HA -0.01 0.02 0.49 -0.75 4.29 4.04 1mpyB1 GLU 82 HB2 0.03 0.17 0.11 -0.04 2.09 2.35 1mpyB1 GLU 82 HB3 0.01 0.09 0.18 -0.04 1.99 2.24 1mpyB1 GLU 82 HG2 0.03 -0.02 -0.12 -0.04 2.34 2.18 1mpyB1 GLU 82 HG3 0.05 -0.04 -0.02 -0.04 2.34 2.28 1mpyB1 ARG 83 H -0.01 0.57 -0.07 -0.55 8.46 8.39 1mpyB1 ARG 83 HA -0.00 0.02 0.46 -0.75 4.34 4.07 1mpyB1 ARG 83 HB2 0.00 -0.06 0.11 -0.04 1.90 1.91 1mpyB1 ARG 83 HB3 -0.00 0.23 0.22 -0.04 1.80 2.21 1mpyB1 ARG 83 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 1mpyB1 ARG 83 HG3 -0.01 0.11 -0.09 -0.04 1.67 1.64 1mpyB1 ARG 83 HD2 -0.00 -0.05 -0.09 -0.04 3.22 3.04 1mpyB1 ARG 83 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.12 1mpyB1 ASP 84 H -0.03 0.54 -0.10 -0.55 8.40 8.26 1mpyB1 ASP 84 HA -0.01 0.03 0.40 -0.75 4.63 4.29 1mpyB1 ASP 84 HB2 -0.07 0.08 0.12 -0.04 2.71 2.80 1mpyB1 ASP 84 HB3 -0.06 -0.02 0.04 -0.04 2.70 2.61 1mpyB1 LEU 85 H -0.08 0.38 -0.40 -0.55 8.37 7.72 1mpyB1 LEU 85 HA -0.15 0.00 0.42 -0.75 4.35 3.88 1mpyB1 LEU 85 HB2 -0.11 0.21 0.18 -0.04 1.64 1.87 1mpyB1 LEU 85 HB3 -0.15 -0.04 -0.08 -0.04 1.64 1.33 1mpyB1 LEU 85 HG -0.36 0.11 0.02 -0.04 1.64 1.36 1mpyB1 LEU 85 HD13 -0.37 -0.02 -0.10 -0.04 0.93 0.40 1mpyB1 LEU 85 HD23 -0.77 -0.04 -0.06 -0.04 0.89 -0.02 1mpyB1 MET 86 H -0.01 0.38 -0.16 -0.55 8.47 8.14 1mpyB1 MET 86 HA 0.02 0.23 0.51 -0.75 4.52 4.53 1mpyB1 MET 86 HB2 0.01 0.09 0.12 -0.04 2.15 2.32 1mpyB1 MET 86 HB3 0.01 -0.06 0.07 -0.04 2.03 2.01 1mpyB1 MET 86 HG2 0.02 -0.06 0.07 -0.04 2.63 2.63 1mpyB1 MET 86 HG3 0.01 0.41 0.16 -0.04 2.56 3.09 1mpyB1 MET 86 HE3 0.01 -0.00 -0.19 -0.04 2.10 1.87 1mpyB1 ALA 87 H 0.01 0.42 -0.26 -0.55 8.40 8.02 1mpyB1 ALA 87 HA 0.01 0.03 0.49 -0.75 4.34 4.11 1mpyB1 ALA 87 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1mpyB1 TYR 88 H 0.11 0.38 -0.26 -0.55 8.29 7.97 1mpyB1 TYR 88 HA -0.04 0.02 0.48 -0.75 4.56 4.26 1mpyB1 TYR 88 HB2 -0.08 0.10 0.15 -0.04 3.06 3.19 1mpyB1 TYR 88 HB3 -0.09 0.03 0.19 -0.04 2.98 3.06 1mpyB1 TYR 88 HD2 -0.06 0.00 -0.08 -0.04 7.15 6.97 1mpyB1 TYR 88 HE2 -0.03 -0.02 -0.05 -0.04 6.85 6.70 1mpyB1 GLY 89 H 0.06 0.26 -0.42 -0.55 8.43 7.78 1mpyB1 GLY 89 HA2 -0.02 0.05 0.19 -0.51 4.01 3.72 1mpyB1 GLY 89 HA3 -0.08 0.14 0.84 -0.51 4.01 4.39 1mpyB1 CYS 90 H 0.12 0.39 0.10 -0.55 8.50 8.57 1mpyB1 CYS 90 HA 0.09 0.05 0.62 -0.75 4.58 4.58 1mpyB1 CYS 90 HB2 0.00 0.12 0.13 -0.04 2.97 3.18 1mpyB1 CYS 90 HB3 0.03 -0.05 -0.15 -0.04 2.97 2.75 1mpyB1 ALA 91 H 0.07 0.15 0.16 -0.55 8.40 8.24 1mpyB1 ALA 91 HA 0.05 0.06 0.58 -0.75 4.34 4.27 1mpyB1 ALA 91 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 1mpyB1 VAL 92 H 0.06 0.16 0.17 -0.55 8.24 8.08 1mpyB1 VAL 92 HA 0.15 0.15 0.60 -0.75 4.13 4.28 1mpyB1 VAL 92 HB 0.06 -0.02 0.05 -0.04 2.12 2.17 1mpyB1 VAL 92 HG13 0.10 -0.04 -0.21 -0.04 0.97 0.78 1mpyB1 VAL 92 HG23 0.05 0.08 -0.14 -0.04 0.95 0.90 1mpyB1 GLU 93 H 0.13 0.46 0.24 -0.55 8.60 8.87 1mpyB1 GLU 93 HA 0.05 0.14 0.86 -0.75 4.29 4.59 1mpyB1 GLU 93 HB2 0.06 0.05 0.25 -0.04 2.09 2.41 1mpyB1 GLU 93 HB3 0.03 -0.01 -0.10 -0.04 1.99 1.86 1mpyB1 GLU 93 HG2 0.05 -0.02 -0.02 -0.04 2.34 2.30 1mpyB1 GLU 93 HG3 0.09 0.06 -0.10 -0.04 2.34 2.35 1mpyB1 GLN 94 H 0.04 0.18 0.08 -0.55 8.47 8.22 1mpyB1 GLN 94 HA 0.05 0.21 0.95 -0.75 4.36 4.82 1mpyB1 GLN 94 HB2 0.03 -0.02 0.17 -0.04 2.15 2.29 1mpyB1 GLN 94 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 1mpyB1 GLN 94 HG2 0.05 -0.03 -0.17 -0.04 2.40 2.21 1mpyB1 GLN 94 HG3 0.03 0.00 -0.02 -0.04 2.39 2.37 1mpyB1 GLN 94 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.89 1mpyB1 GLN 94 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.64 1mpyB1 LEU 95 H 0.04 0.71 0.26 -0.55 8.37 8.83 1mpyB1 LEU 95 HA -0.00 0.20 0.88 -0.75 4.35 4.68 1mpyB1 LEU 95 HB2 -0.00 -0.06 0.05 -0.04 1.64 1.58 1mpyB1 LEU 95 HB3 -0.02 0.04 -0.06 -0.04 1.64 1.57 1mpyB1 LEU 95 HG -0.13 -0.01 -0.12 -0.04 1.64 1.34 1mpyB1 LEU 95 HD13 -0.04 0.03 -0.02 -0.04 0.93 0.86 1mpyB1 LEU 95 HD23 -0.05 -0.02 -0.30 -0.04 0.89 0.47 1mpyB1 PRO 96 HA 0.03 0.02 0.57 -0.51 4.44 4.56 1mpyB1 PRO 96 HB2 0.02 0.11 -0.04 -0.04 2.28 2.33 1mpyB1 PRO 96 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 1mpyB1 PRO 96 HG2 0.01 -0.05 0.02 -0.04 2.03 1.98 1mpyB1 PRO 96 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 1mpyB1 PRO 96 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 1mpyB1 PRO 96 HD3 0.01 0.26 0.09 -0.04 3.65 3.97 1mpyB1 ALA 97 H 0.04 0.06 0.11 -0.55 8.40 8.06 1mpyB1 ALA 97 HA 0.05 0.34 0.09 -0.75 4.34 4.06 1mpyB1 ALA 97 HB3 0.05 -0.02 0.05 -0.04 1.41 1.45 1mpyB1 GLY 98 H 0.05 0.52 0.21 -0.55 8.43 8.67 1mpyB1 GLY 98 HA2 0.03 -0.08 0.34 -0.51 4.01 3.78 1mpyB1 GLY 98 HA3 0.02 0.17 0.71 -0.51 4.01 4.40 1mpyB1 GLU 99 H 0.02 0.49 -0.40 -0.55 8.60 8.17 1mpyB1 GLU 99 HA 0.01 0.00 0.25 -0.75 4.29 3.81 1mpyB1 GLU 99 HB2 -0.00 -0.04 0.06 -0.04 2.09 2.06 1mpyB1 GLU 99 HB3 0.01 0.13 0.03 -0.04 1.99 2.12 1mpyB1 GLU 99 HG2 -0.02 -0.03 -0.07 -0.04 2.34 2.18 1mpyB1 GLU 99 HG3 -0.00 -0.01 -0.26 -0.04 2.34 2.03 1mpyB1 LEU 100 H 0.04 0.16 -0.67 -0.55 8.37 7.35 1mpyB1 LEU 100 HA 0.10 0.08 0.58 -0.75 4.35 4.36 1mpyB1 LEU 100 HB2 0.06 -0.01 -0.09 -0.04 1.64 1.56 1mpyB1 LEU 100 HB3 0.18 0.04 -0.16 -0.04 1.64 1.66 1mpyB1 LEU 100 HG 0.03 0.03 -0.20 -0.04 1.64 1.46 1mpyB1 LEU 100 HD13 -0.01 0.00 -0.20 -0.04 0.93 0.68 1mpyB1 LEU 100 HD23 -0.09 0.00 -0.08 -0.04 0.89 0.68 1mpyB1 ASN 101 H 0.06 0.08 -0.05 -0.55 8.53 8.08 1mpyB1 ASN 101 HA -0.06 0.06 0.48 -0.75 4.76 4.48 1mpyB1 ASN 101 HB2 -0.89 -0.04 0.03 -0.04 2.88 1.94 1mpyB1 ASN 101 HB3 -0.31 0.04 -0.02 -0.04 2.79 2.45 1mpyB1 ASN 101 HD21 -0.08 -0.07 0.13 -0.04 7.03 6.97 1mpyB1 ASN 101 HD22 -0.27 0.07 0.03 -0.04 7.74 7.53 1mpyB1 SER 102 H -0.00 0.13 0.21 -0.55 8.46 8.25 1mpyB1 SER 102 HA 0.06 0.00 0.31 -0.75 4.49 4.10 1mpyB1 SER 102 HB2 0.12 0.29 0.02 -0.04 3.95 4.35 1mpyB1 SER 102 HB3 0.12 -0.14 0.23 -0.04 3.93 4.11 1mpyB1 CYS 103 H 0.11 0.42 -0.14 -0.55 8.50 8.35 1mpyB1 CYS 103 HA 0.12 0.11 0.94 -0.75 4.58 5.00 1mpyB1 CYS 103 HB2 0.32 0.00 -0.24 -0.04 2.97 3.02 1mpyB1 CYS 103 HB3 0.12 -0.00 -0.03 -0.04 2.97 3.01 1mpyB1 GLY 104 H 0.15 0.51 -0.05 -0.55 8.43 8.50 1mpyB1 GLY 104 HA2 0.09 0.04 0.47 -0.51 4.01 4.11 1mpyB1 GLY 104 HA3 0.13 -0.09 0.37 -0.51 4.01 3.91 1mpyB1 ARG 105 H 0.10 0.01 0.17 -0.55 8.46 8.18 1mpyB1 ARG 105 HA 0.07 0.18 0.39 -0.75 4.34 4.22 1mpyB1 ARG 105 HB2 0.06 0.28 0.19 -0.04 1.90 2.39 1mpyB1 ARG 105 HB3 0.06 -0.15 0.16 -0.04 1.80 1.84 1mpyB1 ARG 105 HG2 0.08 -0.15 0.12 -0.04 1.67 1.68 1mpyB1 ARG 105 HG3 0.09 0.04 -0.17 -0.04 1.67 1.59 1mpyB1 ARG 105 HD2 0.05 0.09 -0.02 -0.04 3.22 3.30 1mpyB1 ARG 105 HD3 0.05 -0.04 0.03 -0.04 3.22 3.22 1mpyB1 ARG 106 H 0.07 0.55 0.26 -0.55 8.46 8.78 1mpyB1 ARG 106 HA 0.18 0.34 1.07 -0.75 4.34 5.18 1mpyB1 ARG 106 HB2 0.03 -0.06 -0.05 -0.04 1.90 1.78 1mpyB1 ARG 106 HB3 0.12 0.00 0.00 -0.04 1.80 1.88 1mpyB1 ARG 106 HG2 0.13 -0.03 -0.23 -0.04 1.67 1.49 1mpyB1 ARG 106 HG3 0.15 0.07 -0.59 -0.04 1.67 1.26 1mpyB1 ARG 106 HD2 0.01 -0.00 -0.25 -0.04 3.22 2.93 1mpyB1 ARG 106 HD3 0.03 0.02 -0.24 -0.04 3.22 3.00 1mpyB1 VAL 107 H 0.18 0.44 0.34 -0.55 8.24 8.65 1mpyB1 VAL 107 HA 0.11 0.25 0.93 -0.75 4.13 4.67 1mpyB1 VAL 107 HB 0.20 -0.07 0.22 -0.04 2.12 2.42 1mpyB1 VAL 107 HG13 0.19 0.00 -0.10 -0.04 0.97 1.02 1mpyB1 VAL 107 HG23 0.10 0.00 -0.12 -0.04 0.95 0.89 1mpyB1 ARG 108 H 0.10 0.73 0.28 -0.55 8.46 9.03 1mpyB1 ARG 108 HA 0.07 0.37 1.32 -0.75 4.34 5.34 1mpyB1 ARG 108 HB2 -0.07 -0.08 -0.10 -0.04 1.90 1.61 1mpyB1 ARG 108 HB3 0.01 -0.05 0.09 -0.04 1.80 1.81 1mpyB1 ARG 108 HG2 0.08 0.11 -0.25 -0.04 1.67 1.58 1mpyB1 ARG 108 HG3 -0.06 0.00 -0.17 -0.04 1.67 1.41 1mpyB1 ARG 108 HD2 -0.05 -0.04 -0.11 -0.04 3.22 2.98 1mpyB1 ARG 108 HD3 -0.04 0.03 -0.12 -0.04 3.22 3.05 1mpyB1 PHE 109 H -0.27 0.55 0.30 -0.55 8.34 8.36 1mpyB1 PHE 109 HA 0.08 0.28 0.95 -0.75 4.62 5.18 1mpyB1 PHE 109 HB2 0.06 0.00 -0.03 -0.04 3.15 3.14 1mpyB1 PHE 109 HB3 0.06 -0.01 -0.17 -0.04 3.06 2.90 1mpyB1 PHE 109 HD2 0.09 -0.02 -0.31 -0.04 7.28 6.99 1mpyB1 PHE 109 HE2 -0.07 -0.03 -0.21 -0.04 7.38 7.03 1mpyB1 PHE 109 HZ -0.17 0.01 -0.17 -0.04 7.32 6.95 1mpyB1 GLN 110 H 0.21 0.25 0.12 -0.55 8.47 8.51 1mpyB1 GLN 110 HA -0.18 0.24 1.14 -0.75 4.36 4.80 1mpyB1 GLN 110 HB2 -0.35 0.01 -0.07 -0.04 2.15 1.70 1mpyB1 GLN 110 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.02 1mpyB1 GLN 110 HG2 -0.08 0.15 -0.33 -0.04 2.40 2.10 1mpyB1 GLN 110 HG3 -0.48 0.04 -0.31 -0.04 2.39 1.60 1mpyB1 GLN 110 HE21 0.09 -0.03 -0.05 -0.04 6.97 6.94 1mpyB1 GLN 110 HE22 -0.55 0.03 -0.12 -0.04 7.69 7.00 1mpyB1 ALA 111 H 0.23 0.68 0.24 -0.55 8.40 9.00 1mpyB1 ALA 111 HA 0.33 0.14 0.43 -0.75 4.34 4.48 1mpyB1 ALA 111 HB3 0.61 -0.05 0.09 -0.04 1.41 2.02 1mpyB1 PRO 112 HA 0.07 0.18 0.40 -0.51 4.44 4.58 1mpyB1 PRO 112 HB2 0.06 -0.03 0.03 -0.04 2.28 2.30 1mpyB1 PRO 112 HB3 0.06 0.07 0.08 -0.04 2.02 2.19 1mpyB1 PRO 112 HG2 0.10 0.06 -0.28 -0.04 2.03 1.87 1mpyB1 PRO 112 HG3 0.12 0.14 0.03 -0.04 2.03 2.27 1mpyB1 PRO 112 HD2 0.12 -0.00 0.17 -0.04 3.68 3.93 1mpyB1 PRO 112 HD3 0.16 0.21 0.21 -0.04 3.65 4.19 1mpyB1 SER 113 H 0.14 0.09 -0.35 -0.55 8.46 7.79 1mpyB1 SER 113 HA 0.08 -0.08 0.52 -0.75 4.49 4.25 1mpyB1 SER 113 HB2 0.32 0.01 0.07 -0.04 3.95 4.31 1mpyB1 SER 113 HB3 0.08 -0.02 -0.04 -0.04 3.93 3.91 1mpyB1 GLY 114 H 0.06 0.63 -0.47 -0.55 8.43 8.10 1mpyB1 GLY 114 HA2 -0.07 0.12 0.23 -0.51 4.01 3.78 1mpyB1 GLY 114 HA3 -0.15 0.06 0.72 -0.51 4.01 4.13 1mpyB1 HIS 115 H 0.13 -0.08 -0.11 -0.55 8.41 7.80 1mpyB1 HIS 115 HA -0.05 0.27 0.74 -0.75 4.63 4.83 1mpyB1 HIS 115 HB2 -0.00 -0.11 -0.06 -0.04 3.26 3.06 1mpyB1 HIS 115 HB3 -0.41 0.09 -0.06 -0.04 3.20 2.77 1mpyB1 HIS 115 HD2 -0.03 0.11 -0.23 -0.04 6.97 6.78 1mpyB1 HIS 115 HE1 0.22 -0.05 -0.32 -0.04 7.75 7.57 1mpyB1 HIS 116 H 0.02 0.25 0.16 -0.55 8.41 8.29 1mpyB1 HIS 116 HA -0.10 0.23 1.07 -0.75 4.63 5.09 1mpyB1 HIS 116 HB2 0.01 0.21 0.31 -0.04 3.26 3.75 1mpyB1 HIS 116 HB3 -0.03 -0.00 0.04 -0.04 3.20 3.16 1mpyB1 HIS 116 HD2 -0.02 0.06 0.03 -0.04 6.97 7.00 1mpyB1 HIS 116 HE1 0.02 -0.02 -0.09 -0.04 7.75 7.61 1mpyB1 PHE 117 H -0.26 0.56 0.37 -0.55 8.34 8.46 1mpyB1 PHE 117 HA 0.04 0.28 1.08 -0.75 4.62 5.26 1mpyB1 PHE 117 HB2 -1.02 -0.05 0.02 -0.04 3.15 2.05 1mpyB1 PHE 117 HB3 0.05 0.07 0.07 -0.04 3.06 3.21 1mpyB1 PHE 117 HD2 0.24 0.05 -0.05 -0.04 7.28 7.48 1mpyB1 PHE 117 HE2 0.31 -0.06 -0.09 -0.04 7.38 7.49 1mpyB1 PHE 117 HZ 0.09 -0.02 -0.12 -0.04 7.32 7.22 1mpyB1 GLU 118 H 0.27 0.58 0.51 -0.55 8.60 9.41 1mpyB1 GLU 118 HA 0.13 0.45 1.20 -0.75 4.29 5.32 1mpyB1 GLU 118 HB2 0.23 -0.09 -0.06 -0.04 2.09 2.12 1mpyB1 GLU 118 HB3 0.20 0.01 -0.03 -0.04 1.99 2.12 1mpyB1 GLU 118 HG2 -0.04 0.05 -0.15 -0.04 2.34 2.16 1mpyB1 GLU 118 HG3 0.01 -0.04 -0.44 -0.04 2.34 1.82 1mpyB1 LEU 119 H 0.28 0.40 0.44 -0.55 8.37 8.94 1mpyB1 LEU 119 HA 0.30 0.30 0.95 -0.75 4.35 5.14 1mpyB1 LEU 119 HB2 0.25 -0.03 0.15 -0.04 1.64 1.97 1mpyB1 LEU 119 HB3 0.15 -0.03 -0.01 -0.04 1.64 1.71 1mpyB1 LEU 119 HG 0.13 0.02 -0.06 -0.04 1.64 1.69 1mpyB1 LEU 119 HD13 0.47 0.03 -0.23 -0.04 0.93 1.16 1mpyB1 LEU 119 HD23 0.08 0.00 -0.13 -0.04 0.89 0.80 1mpyB1 TYR 120 H 0.03 0.45 0.32 -0.55 8.29 8.54 1mpyB1 TYR 120 HA 0.10 0.10 0.60 -0.75 4.56 4.61 1mpyB1 TYR 120 HB2 0.12 0.02 0.02 -0.04 3.06 3.19 1mpyB1 TYR 120 HB3 0.15 0.05 -0.19 -0.04 2.98 2.95 1mpyB1 TYR 120 HD2 0.08 0.09 -0.31 -0.04 7.15 6.97 1mpyB1 TYR 120 HE2 -0.13 -0.06 -0.37 -0.04 6.85 6.24 1mpyB1 ALA 121 H 0.14 0.13 0.16 -0.55 8.40 8.29 1mpyB1 ALA 121 HA -0.05 0.33 0.81 -0.75 4.34 4.68 1mpyB1 ALA 121 HB3 0.04 -0.02 -0.14 -0.04 1.41 1.25 1mpyB1 ASP 122 H 0.19 0.00 0.11 -0.55 8.40 8.16 1mpyB1 ASP 122 HA 0.12 0.31 0.97 -0.75 4.63 5.27 1mpyB1 ASP 122 HB2 0.13 -0.16 0.14 -0.04 2.71 2.79 1mpyB1 ASP 122 HB3 0.12 0.06 -0.08 -0.04 2.70 2.75 1mpyB1 LYS 123 H 0.14 0.34 0.16 -0.55 8.42 8.50 1mpyB1 LYS 123 HA 0.13 0.14 0.62 -0.75 4.32 4.46 1mpyB1 LYS 123 HB2 0.32 0.13 -0.06 -0.04 1.87 2.22 1mpyB1 LYS 123 HB3 0.18 -0.01 -0.12 -0.04 1.79 1.80 1mpyB1 LYS 123 HG2 0.01 -0.06 -0.09 -0.04 1.46 1.28 1mpyB1 LYS 123 HG3 -0.02 0.08 0.11 -0.04 1.46 1.60 1mpyB1 LYS 123 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.58 1mpyB1 LYS 123 HD3 -0.50 -0.10 -0.01 -0.04 1.68 1.03 1mpyB1 LYS 123 HE2 -0.55 -0.03 -0.10 -0.04 2.99 2.26 1mpyB1 LYS 123 HE3 -0.26 -0.02 -0.10 -0.04 2.99 2.57 1mpyB1 GLU 124 H 0.11 0.59 0.28 -0.55 8.60 9.04 1mpyB1 GLU 124 HA 0.12 -0.01 0.54 -0.75 4.29 4.19 1mpyB1 GLU 124 HB2 0.10 0.02 0.21 -0.04 2.09 2.38 1mpyB1 GLU 124 HB3 0.11 -0.03 0.18 -0.04 1.99 2.21 1mpyB1 GLU 124 HG2 0.11 0.09 -0.24 -0.04 2.34 2.25 1mpyB1 GLU 124 HG3 0.09 -0.02 0.03 -0.04 2.34 2.39 1mpyB1 TYR 125 H 0.22 0.12 0.25 -0.55 8.29 8.32 1mpyB1 TYR 125 HA 0.06 0.09 0.64 -0.75 4.56 4.60 1mpyB1 TYR 125 HB2 0.05 0.02 0.16 -0.04 3.06 3.25 1mpyB1 TYR 125 HB3 0.05 -0.03 0.24 -0.04 2.98 3.20 1mpyB1 TYR 125 HD2 0.04 0.02 -0.20 -0.04 7.15 6.97 1mpyB1 TYR 125 HE2 0.04 0.01 -0.04 -0.04 6.85 6.82 1mpyB1 THR 126 H -0.02 0.34 0.31 -0.55 8.28 8.36 1mpyB1 THR 126 HA 0.15 0.10 0.87 -0.75 4.39 4.76 1mpyB1 THR 126 HB 0.13 -0.04 0.08 -0.04 4.32 4.45 1mpyB1 THR 126 HG23 0.11 -0.02 -0.14 -0.04 1.22 1.13 1mpyB1 GLY 127 H -0.33 0.44 0.18 -0.55 8.43 8.17 1mpyB1 GLY 127 HA2 -0.18 -0.13 0.38 -0.51 4.01 3.57 1mpyB1 GLY 127 HA3 0.11 0.09 0.58 -0.51 4.01 4.28 1mpyB1 LYS 128 H 0.08 -0.03 0.05 -0.55 8.42 7.97 1mpyB1 LYS 128 HA 0.16 0.28 0.26 -0.75 4.32 4.27 1mpyB1 LYS 128 HB2 0.16 -0.08 -0.01 -0.04 1.87 1.89 1mpyB1 LYS 128 HB3 0.30 0.08 -0.03 -0.04 1.79 2.10 1mpyB1 LYS 128 HG2 0.06 0.06 0.01 -0.04 1.46 1.55 1mpyB1 LYS 128 HG3 0.06 -0.12 -0.05 -0.04 1.46 1.31 1mpyB1 LYS 128 HD2 0.11 -0.04 -0.02 -0.04 1.69 1.70 1mpyB1 LYS 128 HD3 0.16 0.02 -0.05 -0.04 1.68 1.78 1mpyB1 LYS 128 HE2 0.04 -0.04 0.01 -0.04 2.99 2.97 1mpyB1 LYS 128 HE3 0.07 -0.03 -0.00 -0.04 2.99 2.99 1mpyB1 TRP 129 H 0.52 0.54 0.36 -0.55 7.97 8.84 1mpyB1 TRP 129 HA 0.13 0.13 0.70 -0.75 4.62 4.83 1mpyB1 TRP 129 HB2 0.17 0.12 0.08 -0.04 3.23 3.56 1mpyB1 TRP 129 HB3 0.29 -0.10 0.15 -0.04 3.23 3.53 1mpyB1 TRP 129 HD1 0.09 0.08 -0.01 -0.04 7.22 7.34 1mpyB1 TRP 129 HE1 0.06 -0.00 0.00 -0.04 10.20 10.22 1mpyB1 TRP 129 HE3 0.06 -0.01 -0.18 -0.04 7.59 7.42 1mpyB1 TRP 129 HZ2 0.03 -0.01 -0.01 -0.04 7.44 7.41 1mpyB1 TRP 129 HZ3 -0.04 -0.07 -0.21 -0.04 7.13 6.77 1mpyB1 TRP 129 HH2 0.01 0.04 -0.07 -0.04 7.19 7.13 1mpyB1 GLY 130 H -0.68 0.20 0.18 -0.55 8.43 7.58 1mpyB1 GLY 130 HA2 -0.71 -0.02 0.30 -0.51 4.01 3.08 1mpyB1 GLY 130 HA3 -0.61 -0.00 0.42 -0.51 4.01 3.31 1mpyB1 LEU 131 H -0.05 0.35 -0.32 -0.55 8.37 7.80 1mpyB1 LEU 131 HA -0.05 0.07 0.82 -0.75 4.35 4.43 1mpyB1 LEU 131 HB2 0.16 0.05 -0.33 -0.04 1.64 1.49 1mpyB1 LEU 131 HB3 0.09 0.11 -0.18 -0.04 1.64 1.62 1mpyB1 LEU 131 HG 0.06 -0.09 -0.05 -0.04 1.64 1.52 1mpyB1 LEU 131 HD13 -0.02 -0.02 -0.29 -0.04 0.93 0.55 1mpyB1 LEU 131 HD23 0.33 0.05 -0.23 -0.04 0.89 1.00 1mpyB1 ASN 132 H -0.02 0.06 0.07 -0.55 8.53 8.10 1mpyB1 ASN 132 HA -0.01 0.13 0.64 -0.75 4.76 4.78 1mpyB1 ASN 132 HB2 -0.01 0.09 -0.06 -0.04 2.88 2.86 1mpyB1 ASN 132 HB3 -0.01 -0.14 0.07 -0.04 2.79 2.67 1mpyB1 ASN 132 HD21 -0.05 -0.02 -0.01 -0.04 7.03 6.92 1mpyB1 ASN 132 HD22 -0.04 0.08 0.00 -0.04 7.74 7.75 1mpyB1 ASP 133 H 0.02 0.09 0.15 -0.55 8.40 8.11 1mpyB1 ASP 133 HA 0.06 0.16 0.51 -0.75 4.63 4.61 1mpyB1 ASP 133 HB2 0.03 -0.01 -0.03 -0.04 2.71 2.66 1mpyB1 ASP 133 HB3 0.06 0.03 0.08 -0.04 2.70 2.84 1mpyB1 VAL 134 H 0.01 0.04 -0.03 -0.55 8.24 7.71 1mpyB1 VAL 134 HA 0.01 0.21 0.99 -0.75 4.13 4.59 1mpyB1 VAL 134 HB 0.00 -0.02 0.06 -0.04 2.12 2.12 1mpyB1 VAL 134 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1mpyB1 VAL 134 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.83 1mpyB1 ASN 135 H 0.01 0.13 0.11 -0.55 8.53 8.23 1mpyB1 ASN 135 HA 0.00 0.03 0.27 -0.75 4.76 4.31 1mpyB1 ASN 135 HB2 -0.01 0.12 0.02 -0.04 2.88 2.96 1mpyB1 ASN 135 HB3 -0.01 -0.00 0.14 -0.04 2.79 2.87 1mpyB1 ASN 135 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.92 1mpyB1 ASN 135 HD22 -0.01 0.03 -0.13 -0.04 7.74 7.59 1mpyB1 PRO 136 HA -0.01 -0.06 0.36 -0.51 4.44 4.22 1mpyB1 PRO 136 HB2 0.06 0.13 -0.08 -0.04 2.28 2.35 1mpyB1 PRO 136 HB3 0.04 0.30 -0.05 -0.04 2.02 2.28 1mpyB1 PRO 136 HG2 0.04 0.00 0.01 -0.04 2.03 2.04 1mpyB1 PRO 136 HG3 0.05 0.06 -0.03 -0.04 2.03 2.07 1mpyB1 PRO 136 HD2 0.02 -0.03 0.08 -0.04 3.68 3.71 1mpyB1 PRO 136 HD3 0.02 0.13 -0.38 -0.04 3.65 3.38 1mpyB1 GLU 137 H -0.05 0.02 0.14 -0.55 8.60 8.17 1mpyB1 GLU 137 HA -0.09 0.10 0.47 -0.75 4.29 4.01 1mpyB1 GLU 137 HB2 -0.20 0.06 0.02 -0.04 2.09 1.93 1mpyB1 GLU 137 HB3 -0.31 -0.08 0.19 -0.04 1.99 1.75 1mpyB1 GLU 137 HG2 -0.10 -0.02 0.13 -0.04 2.34 2.30 1mpyB1 GLU 137 HG3 -0.18 0.02 0.09 -0.04 2.34 2.23 1mpyB1 ALA 138 H -0.23 0.09 0.16 -0.55 8.40 7.88 1mpyB1 ALA 138 HA 0.14 0.12 0.43 -0.75 4.34 4.27 1mpyB1 ALA 138 HB3 0.08 -0.01 0.10 -0.04 1.41 1.54 1mpyB1 TRP 139 H -0.48 0.10 -0.16 -0.55 7.97 6.89 1mpyB1 TRP 139 HA -0.09 0.16 0.35 -0.75 4.62 4.29 1mpyB1 TRP 139 HB2 -0.53 0.12 0.01 -0.04 3.23 2.79 1mpyB1 TRP 139 HB3 -0.04 0.12 0.06 -0.04 3.23 3.33 1mpyB1 TRP 139 HD1 0.09 0.10 -0.38 -0.04 7.22 6.99 1mpyB1 TRP 139 HE1 0.02 -0.03 -0.05 -0.04 10.20 10.10 1mpyB1 TRP 139 HE3 -0.19 0.36 -0.43 -0.04 7.59 7.29 1mpyB1 TRP 139 HZ2 -0.01 -0.03 -0.03 -0.04 7.44 7.33 1mpyB1 TRP 139 HZ3 -0.07 0.04 -0.08 -0.04 7.13 6.98 1mpyB1 TRP 139 HH2 -0.03 -0.01 -0.03 -0.04 7.19 7.08 1mpyB1 PRO 140 HA -0.14 0.09 0.61 -0.51 4.44 4.49 1mpyB1 PRO 140 HB2 -0.06 -0.13 -0.03 -0.04 2.28 2.02 1mpyB1 PRO 140 HB3 -0.14 0.13 0.15 -0.04 2.02 2.12 1mpyB1 PRO 140 HG2 -0.40 -0.07 0.09 -0.04 2.03 1.62 1mpyB1 PRO 140 HG3 -0.05 0.22 0.07 -0.04 2.03 2.23 1mpyB1 PRO 140 HD2 -1.47 0.07 0.21 -0.04 3.68 2.45 1mpyB1 PRO 140 HD3 -0.16 0.21 0.04 -0.04 3.65 3.70 1mpyB1 ARG 141 H -0.08 0.14 0.18 -0.55 8.46 8.15 1mpyB1 ARG 141 HA 0.31 0.21 0.46 -0.75 4.34 4.56 1mpyB1 ARG 141 HB2 -0.05 -0.02 0.13 -0.04 1.90 1.92 1mpyB1 ARG 141 HB3 0.05 0.01 0.13 -0.04 1.80 1.95 1mpyB1 ARG 141 HG2 -0.19 0.03 -0.02 -0.04 1.67 1.45 1mpyB1 ARG 141 HG3 -0.29 0.03 0.06 -0.04 1.67 1.42 1mpyB1 ARG 141 HD2 -0.19 -0.02 0.03 -0.04 3.22 3.00 1mpyB1 ARG 141 HD3 -0.11 -0.01 0.04 -0.04 3.22 3.10 1mpyB1 ASP 142 H 0.09 0.07 -0.28 -0.55 8.40 7.74 1mpyB1 ASP 142 HA 0.09 0.41 1.02 -0.75 4.63 5.40 1mpyB1 ASP 142 HB2 0.08 -0.09 0.01 -0.04 2.71 2.67 1mpyB1 ASP 142 HB3 0.11 -0.01 0.22 -0.04 2.70 2.98 1mpyB1 LEU 143 H 0.06 0.18 -0.19 -0.55 8.37 7.88 1mpyB1 LEU 143 HA 0.04 0.06 0.54 -0.75 4.35 4.23 1mpyB1 LEU 143 HB2 -0.11 0.01 0.01 -0.04 1.64 1.51 1mpyB1 LEU 143 HB3 -0.09 0.06 0.04 -0.04 1.64 1.60 1mpyB1 LEU 143 HG -0.10 0.00 -0.02 -0.04 1.64 1.48 1mpyB1 LEU 143 HD13 -1.02 0.01 0.04 -0.04 0.93 -0.09 1mpyB1 LEU 143 HD23 0.06 0.01 0.01 -0.04 0.89 0.94 1mpyB1 LYS 144 H -0.05 0.15 0.17 -0.55 8.42 8.13 1mpyB1 LYS 144 HA -0.04 0.19 0.81 -0.75 4.32 4.52 1mpyB1 LYS 144 HB2 -0.07 0.05 0.04 -0.04 1.87 1.85 1mpyB1 LYS 144 HB3 -0.05 0.02 0.11 -0.04 1.79 1.82 1mpyB1 LYS 144 HG2 -0.02 -0.02 -0.03 -0.04 1.46 1.35 1mpyB1 LYS 144 HG3 -0.02 0.05 -0.13 -0.04 1.46 1.32 1mpyB1 LYS 144 HD2 -0.06 0.04 -0.02 -0.04 1.69 1.61 1mpyB1 LYS 144 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 1mpyB1 LYS 144 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1mpyB1 LYS 144 HE3 -0.02 -0.06 -0.04 -0.04 2.99 2.83 1mpyB1 GLY 145 H -0.06 0.10 0.15 -0.55 8.43 8.08 1mpyB1 GLY 145 HA2 -0.09 -0.04 0.40 -0.51 4.01 3.77 1mpyB1 GLY 145 HA3 -0.10 0.21 0.44 -0.51 4.01 4.05 1mpyB1 MET 146 H -0.10 0.67 0.22 -0.55 8.47 8.71 1mpyB1 MET 146 HA -0.08 0.04 0.52 -0.75 4.52 4.25 1mpyB1 MET 146 HB2 -0.06 0.05 0.01 -0.04 2.15 2.11 1mpyB1 MET 146 HB3 -0.06 -0.10 0.00 -0.04 2.03 1.83 1mpyB1 MET 146 HG2 -0.16 -0.04 -0.06 -0.04 2.63 2.32 1mpyB1 MET 146 HG3 -0.17 0.25 -0.08 -0.04 2.56 2.51 1mpyB1 MET 146 HE3 -0.56 0.00 -0.15 -0.04 2.10 1.34 1mpyB1 ALA 147 H -0.03 0.21 -0.09 -0.55 8.40 7.95 1mpyB1 ALA 147 HA 0.08 0.03 0.40 -0.75 4.34 4.09 1mpyB1 ALA 147 HB3 0.03 0.02 -0.05 -0.04 1.41 1.37 1mpyB1 ALA 148 H 0.05 0.51 0.12 -0.55 8.40 8.53 1mpyB1 ALA 148 HA 0.11 0.02 0.31 -0.75 4.34 4.03 1mpyB1 ALA 148 HB3 0.08 -0.03 -0.03 -0.04 1.41 1.39 1mpyB1 VAL 149 H 0.11 0.61 0.39 -0.55 8.24 8.79 1mpyB1 VAL 149 HA -0.26 0.08 0.63 -0.75 4.13 3.82 1mpyB1 VAL 149 HB 0.13 0.03 0.10 -0.04 2.12 2.34 1mpyB1 VAL 149 HG13 -0.16 -0.01 -0.08 -0.04 0.97 0.67 1mpyB1 VAL 149 HG23 0.07 0.00 0.08 -0.04 0.95 1.07 1mpyB1 ARG 150 H 0.16 0.26 0.20 -0.55 8.46 8.53 1mpyB1 ARG 150 HA 0.10 0.05 0.52 -0.75 4.34 4.26 1mpyB1 ARG 150 HB2 0.03 0.12 -0.01 -0.04 1.90 2.00 1mpyB1 ARG 150 HB3 -0.05 0.11 -0.23 -0.04 1.80 1.58 1mpyB1 ARG 150 HG2 -0.03 -0.03 -0.21 -0.04 1.67 1.36 1mpyB1 ARG 150 HG3 0.08 -0.16 -0.12 -0.04 1.67 1.42 1mpyB1 ARG 150 HD2 -0.05 0.21 -0.15 -0.04 3.22 3.19 1mpyB1 ARG 150 HD3 -0.10 0.02 -0.09 -0.04 3.22 3.01 1mpyB1 PHE 151 H 0.26 0.17 0.10 -0.55 8.34 8.32 1mpyB1 PHE 151 HA -0.13 0.08 0.61 -0.75 4.62 4.43 1mpyB1 PHE 151 HB2 0.07 -0.06 0.02 -0.04 3.15 3.14 1mpyB1 PHE 151 HB3 0.01 0.05 0.14 -0.04 3.06 3.22 1mpyB1 PHE 151 HD2 -0.31 0.11 -0.11 -0.04 7.28 6.93 1mpyB1 PHE 151 HE2 -0.22 -0.02 -0.16 -0.04 7.38 6.93 1mpyB1 PHE 151 HZ -0.16 -0.05 -0.17 -0.04 7.32 6.90 1mpyB1 ASP 152 H -0.11 0.36 0.40 -0.55 8.40 8.51 1mpyB1 ASP 152 HA -0.13 0.16 0.78 -0.75 4.63 4.69 1mpyB1 ASP 152 HB2 0.28 -0.10 -0.01 -0.04 2.71 2.85 1mpyB1 ASP 152 HB3 0.01 -0.06 -0.09 -0.04 2.70 2.52 1mpyB1 HIS 153 H -0.58 0.23 0.14 -0.55 8.41 7.65 1mpyB1 HIS 153 HA -0.43 0.27 0.55 -0.75 4.63 4.26 1mpyB1 HIS 153 HB2 -0.28 -0.09 -0.23 -0.04 3.26 2.63 1mpyB1 HIS 153 HB3 -0.34 0.20 -0.24 -0.04 3.20 2.77 1mpyB1 HIS 153 HD2 0.01 -0.05 -0.54 -0.04 6.97 6.34 1mpyB1 HIS 153 HE1 -1.08 0.01 -0.25 -0.04 7.75 6.38 1mpyB1 ALA 154 H 0.06 0.36 0.08 -0.55 8.40 8.34 1mpyB1 ALA 154 HA 0.03 0.10 0.68 -0.75 4.34 4.40 1mpyB1 ALA 154 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 1mpyB1 LEU 155 H -0.34 0.48 0.26 -0.55 8.37 8.22 1mpyB1 LEU 155 HA -0.32 0.20 0.97 -0.75 4.35 4.45 1mpyB1 LEU 155 HB2 -0.51 -0.03 -0.09 -0.04 1.64 0.97 1mpyB1 LEU 155 HB3 -0.57 -0.07 0.00 -0.04 1.64 0.96 1mpyB1 LEU 155 HG -0.24 -0.03 -0.18 -0.04 1.64 1.15 1mpyB1 LEU 155 HD13 -0.22 0.00 -0.18 -0.04 0.93 0.49 1mpyB1 LEU 155 HD23 -0.26 0.03 -0.33 -0.04 0.89 0.28 1mpyB1 MET 156 H -0.43 0.71 0.37 -0.55 8.47 8.57 1mpyB1 MET 156 HA -0.13 0.11 1.17 -0.75 4.52 4.92 1mpyB1 MET 156 HB2 -0.76 0.01 0.12 -0.04 2.15 1.48 1mpyB1 MET 156 HB3 -0.53 0.03 -0.07 -0.04 2.03 1.42 1mpyB1 MET 156 HG2 -1.18 0.03 -0.09 -0.04 2.63 1.34 1mpyB1 MET 156 HG3 -0.29 0.02 -0.06 -0.04 2.56 2.19 1mpyB1 MET 156 HE3 -0.15 -0.02 -0.26 -0.04 2.10 1.63 1mpyB1 TYR 157 H 0.21 0.56 0.11 -0.55 8.29 8.62 1mpyB1 TYR 157 HA -0.03 0.31 0.87 -0.75 4.56 4.96 1mpyB1 TYR 157 HB2 -0.16 -0.07 -0.04 -0.04 3.06 2.75 1mpyB1 TYR 157 HB3 -0.29 0.03 -0.09 -0.04 2.98 2.59 1mpyB1 TYR 157 HD2 -0.53 -0.07 -0.43 -0.04 7.15 6.08 1mpyB1 TYR 157 HE2 -0.38 0.00 -0.08 -0.04 6.85 6.36 1mpyB1 GLY 158 H 0.06 0.54 0.28 -0.55 8.43 8.76 1mpyB1 GLY 158 HA2 0.19 0.23 0.93 -0.51 4.01 4.85 1mpyB1 GLY 158 HA3 0.28 -0.13 0.12 -0.51 4.01 3.78 1mpyB1 ASP 159 H 0.08 0.10 0.21 -0.55 8.40 8.25 1mpyB1 ASP 159 HA 0.02 0.39 0.80 -0.75 4.63 5.09 1mpyB1 ASP 159 HB2 0.02 0.04 -0.00 -0.04 2.71 2.73 1mpyB1 ASP 159 HB3 0.04 -0.00 0.08 -0.04 2.70 2.77 1mpyB1 GLU 160 H 0.07 0.02 -0.08 -0.55 8.60 8.07 1mpyB1 GLU 160 HA 0.06 0.28 1.06 -0.75 4.29 4.93 1mpyB1 GLU 160 HB2 0.04 -0.03 -0.05 -0.04 2.09 2.01 1mpyB1 GLU 160 HB3 0.03 -0.15 0.02 -0.04 1.99 1.86 1mpyB1 GLU 160 HG2 0.03 0.01 -0.04 -0.04 2.34 2.30 1mpyB1 GLU 160 HG3 0.05 0.07 -0.40 -0.04 2.34 2.02 1mpyB1 LEU 161 H 0.04 0.32 -0.09 -0.55 8.37 8.10 1mpyB1 LEU 161 HA -0.07 0.03 -0.37 -0.75 4.35 3.18 1mpyB1 LEU 161 HB2 -0.03 0.11 0.04 -0.04 1.64 1.72 1mpyB1 LEU 161 HB3 -0.05 0.01 -0.12 -0.04 1.64 1.45 1mpyB1 LEU 161 HG 0.15 0.07 -0.20 -0.04 1.64 1.62 1mpyB1 LEU 161 HD13 0.01 0.03 -0.30 -0.04 0.93 0.64 1mpyB1 LEU 161 HD23 0.00 -0.03 -0.37 -0.04 0.89 0.45 1mpyB1 PRO 162 HA 0.00 0.09 0.43 -0.51 4.44 4.45 1mpyB1 PRO 162 HB2 0.01 0.03 0.03 -0.04 2.28 2.30 1mpyB1 PRO 162 HB3 -0.01 0.08 0.06 -0.04 2.02 2.11 1mpyB1 PRO 162 HG2 -0.04 0.09 0.05 -0.04 2.03 2.09 1mpyB1 PRO 162 HG3 -0.06 0.06 0.07 -0.04 2.03 2.05 1mpyB1 PRO 162 HD2 -0.01 0.09 -0.05 -0.04 3.68 3.66 1mpyB1 PRO 162 HD3 -0.04 0.11 0.15 -0.04 3.65 3.83 1mpyB1 ALA 163 H 0.03 0.18 -0.24 -0.55 8.40 7.83 1mpyB1 ALA 163 HA 0.09 0.11 0.47 -0.75 4.34 4.26 1mpyB1 ALA 163 HB3 0.06 0.04 0.05 -0.04 1.41 1.51 1mpyB1 THR 164 H -0.00 0.44 -0.17 -0.55 8.28 7.99 1mpyB1 THR 164 HA 0.04 0.05 0.57 -0.75 4.39 4.30 1mpyB1 THR 164 HB -0.30 0.13 0.04 -0.04 4.32 4.14 1mpyB1 THR 164 HG23 -0.63 -0.01 -0.06 -0.04 1.22 0.48 1mpyB1 TYR 165 H 0.06 0.61 -0.09 -0.55 8.29 8.32 1mpyB1 TYR 165 HA -0.10 -0.00 0.28 -0.75 4.56 3.99 1mpyB1 TYR 165 HB2 -0.08 -0.00 0.04 -0.04 3.06 2.98 1mpyB1 TYR 165 HB3 -0.04 0.15 0.16 -0.04 2.98 3.21 1mpyB1 TYR 165 HD2 -0.02 0.01 -0.12 -0.04 7.15 6.97 1mpyB1 TYR 165 HE2 0.02 0.00 -0.05 -0.04 6.85 6.78 1mpyB1 ASP 166 H 0.13 0.40 -0.23 -0.55 8.40 8.16 1mpyB1 ASP 166 HA -0.02 0.03 0.42 -0.75 4.63 4.30 1mpyB1 ASP 166 HB2 0.15 0.08 0.15 -0.04 2.71 3.04 1mpyB1 ASP 166 HB3 0.17 0.01 -0.01 -0.04 2.70 2.82 1mpyB1 LEU 167 H -0.04 0.32 -0.37 -0.55 8.37 7.74 1mpyB1 LEU 167 HA -0.66 0.03 0.44 -0.75 4.35 3.41 1mpyB1 LEU 167 HB2 -0.10 0.16 0.20 -0.04 1.64 1.86 1mpyB1 LEU 167 HB3 -0.16 0.01 0.14 -0.04 1.64 1.59 1mpyB1 LEU 167 HG -0.56 0.02 0.02 -0.04 1.64 1.08 1mpyB1 LEU 167 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.79 1mpyB1 LEU 167 HD23 -0.68 -0.02 -0.14 -0.04 0.89 0.00 1mpyB1 PHE 168 H 0.07 0.55 -0.05 -0.55 8.34 8.36 1mpyB1 PHE 168 HA -0.18 0.02 0.30 -0.75 4.62 4.01 1mpyB1 PHE 168 HB2 -0.35 0.07 0.04 -0.04 3.15 2.86 1mpyB1 PHE 168 HB3 -0.52 -0.02 -0.09 -0.04 3.06 2.39 1mpyB1 PHE 168 HD2 -1.18 0.15 -0.04 -0.04 7.28 6.17 1mpyB1 PHE 168 HE2 -0.49 -0.03 -0.09 -0.04 7.38 6.73 1mpyB1 PHE 168 HZ -1.72 -0.01 -0.11 -0.04 7.32 5.44 1mpyB1 THR 169 H -0.21 0.51 -0.19 -0.55 8.28 7.85 1mpyB1 THR 169 HA -0.03 0.32 0.55 -0.75 4.39 4.48 1mpyB1 THR 169 HB -0.16 -0.00 0.04 -0.04 4.32 4.15 1mpyB1 THR 169 HG23 -0.60 0.01 -0.02 -0.04 1.22 0.56 1mpyB1 LYS 170 H -0.14 0.39 0.02 -0.55 8.42 8.14 1mpyB1 LYS 170 HA -0.05 0.07 0.39 -0.75 4.32 3.98 1mpyB1 LYS 170 HB2 -0.09 0.12 0.23 -0.04 1.87 2.09 1mpyB1 LYS 170 HB3 -0.02 -0.04 0.03 -0.04 1.79 1.73 1mpyB1 LYS 170 HG2 -0.04 -0.09 0.11 -0.04 1.46 1.40 1mpyB1 LYS 170 HG3 0.04 -0.04 0.09 -0.04 1.46 1.51 1mpyB1 LYS 170 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 1mpyB1 LYS 170 HD3 0.00 0.02 -0.01 -0.04 1.68 1.66 1mpyB1 LYS 170 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.97 1mpyB1 LYS 170 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1mpyB1 VAL 171 H -0.29 0.27 0.11 -0.55 8.24 7.78 1mpyB1 VAL 171 HA -0.14 0.16 0.68 -0.75 4.13 4.08 1mpyB1 VAL 171 HB -0.20 -0.00 0.00 -0.04 2.12 1.88 1mpyB1 VAL 171 HG13 -0.75 0.03 0.12 -0.04 0.97 0.33 1mpyB1 VAL 171 HG23 -0.29 -0.03 -0.18 -0.04 0.95 0.41 1mpyB1 LEU 172 H -0.19 0.31 -0.20 -0.55 8.37 7.74 1mpyB1 LEU 172 HA -0.14 0.15 0.68 -0.75 4.35 4.28 1mpyB1 LEU 172 HB2 0.01 0.10 0.05 -0.04 1.64 1.76 1mpyB1 LEU 172 HB3 0.00 -0.07 -0.01 -0.04 1.64 1.52 1mpyB1 LEU 172 HG -0.47 0.07 -0.19 -0.04 1.64 1.00 1mpyB1 LEU 172 HD13 -0.86 -0.04 -0.16 -0.04 0.93 -0.17 1mpyB1 LEU 172 HD23 -0.33 0.01 -0.20 -0.04 0.89 0.33 1mpyB1 GLY 173 H -0.04 0.32 -0.18 -0.55 8.43 7.99 1mpyB1 GLY 173 HA2 -0.03 0.14 0.33 -0.51 4.01 3.94 1mpyB1 GLY 173 HA3 -0.09 -0.18 0.54 -0.51 4.01 3.78 1mpyB1 PHE 174 H 0.26 0.49 0.08 -0.55 8.34 8.62 1mpyB1 PHE 174 HA -0.02 0.25 0.76 -0.75 4.62 4.86 1mpyB1 PHE 174 HB2 -0.02 -0.09 -0.24 -0.04 3.15 2.76 1mpyB1 PHE 174 HB3 -0.08 -0.06 -0.18 -0.04 3.06 2.70 1mpyB1 PHE 174 HD2 -0.09 0.04 -0.33 -0.04 7.28 6.86 1mpyB1 PHE 174 HE2 -0.27 -0.04 -0.20 -0.04 7.38 6.83 1mpyB1 PHE 174 HZ -1.57 -0.02 -0.18 -0.04 7.32 5.50 1mpyB1 TYR 175 H -0.00 0.62 0.28 -0.55 8.29 8.63 1mpyB1 TYR 175 HA 0.03 0.14 0.92 -0.75 4.56 4.90 1mpyB1 TYR 175 HB2 0.04 0.05 0.09 -0.04 3.06 3.20 1mpyB1 TYR 175 HB3 0.02 0.03 -0.09 -0.04 2.98 2.90 1mpyB1 TYR 175 HD2 0.02 0.17 -0.19 -0.04 7.15 7.11 1mpyB1 TYR 175 HE2 -0.02 0.06 -0.33 -0.04 6.85 6.52 1mpyB1 LEU 176 H 0.19 0.15 0.11 -0.55 8.37 8.28 1mpyB1 LEU 176 HA 0.09 0.01 0.57 -0.75 4.35 4.26 1mpyB1 LEU 176 HB2 0.30 -0.02 0.13 -0.04 1.64 2.00 1mpyB1 LEU 176 HB3 0.19 0.06 0.05 -0.04 1.64 1.90 1mpyB1 LEU 176 HG 0.46 -0.06 -0.03 -0.04 1.64 1.98 1mpyB1 LEU 176 HD13 0.10 -0.01 -0.13 -0.04 0.93 0.85 1mpyB1 LEU 176 HD23 0.13 -0.02 -0.01 -0.04 0.89 0.95 1mpyB1 ALA 177 H 0.02 0.72 0.53 -0.55 8.40 9.12 1mpyB1 ALA 177 HA 0.09 0.19 0.81 -0.75 4.34 4.67 1mpyB1 ALA 177 HB3 -0.10 -0.00 -0.00 -0.04 1.41 1.27 1mpyB1 GLU 178 H 0.11 0.35 0.42 -0.55 8.60 8.93 1mpyB1 GLU 178 HA 0.05 0.32 0.92 -0.75 4.29 4.82 1mpyB1 GLU 178 HB2 -0.24 -0.11 -0.03 -0.04 2.09 1.67 1mpyB1 GLU 178 HB3 -0.20 0.00 0.07 -0.04 1.99 1.82 1mpyB1 GLU 178 HG2 -0.08 0.10 -0.51 -0.04 2.34 1.81 1mpyB1 GLU 178 HG3 -0.30 0.06 -0.08 -0.04 2.34 1.97 1mpyB1 GLN 179 H 0.11 0.60 0.30 -0.55 8.47 8.95 1mpyB1 GLN 179 HA 0.17 0.13 0.64 -0.75 4.36 4.54 1mpyB1 GLN 179 HB2 0.04 -0.01 0.06 -0.04 2.15 2.20 1mpyB1 GLN 179 HB3 0.07 0.04 -0.23 -0.04 2.02 1.86 1mpyB1 GLN 179 HG2 0.07 0.15 -0.18 -0.04 2.40 2.40 1mpyB1 GLN 179 HG3 0.06 -0.11 -0.29 -0.04 2.39 2.01 1mpyB1 GLN 179 HE21 0.01 0.02 -0.12 -0.04 6.97 6.83 1mpyB1 GLN 179 HE22 0.02 -0.01 -0.21 -0.04 7.69 7.46 1mpyB1 VAL 180 H 0.08 0.41 0.23 -0.55 8.24 8.41 1mpyB1 VAL 180 HA 0.14 0.41 0.91 -0.75 4.13 4.83 1mpyB1 VAL 180 HB 0.16 0.02 -0.09 -0.04 2.12 2.18 1mpyB1 VAL 180 HG13 0.11 -0.00 -0.20 -0.04 0.97 0.83 1mpyB1 VAL 180 HG23 0.07 -0.03 -0.21 -0.04 0.95 0.73 1mpyB1 LEU 181 H 0.05 0.48 0.28 -0.55 8.37 8.64 1mpyB1 LEU 181 HA -0.00 0.36 0.89 -0.75 4.35 4.85 1mpyB1 LEU 181 HB2 0.01 0.02 0.04 -0.04 1.64 1.66 1mpyB1 LEU 181 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 1mpyB1 LEU 181 HG -0.02 0.08 -0.27 -0.04 1.64 1.39 1mpyB1 LEU 181 HD13 -0.01 -0.01 -0.36 -0.04 0.93 0.51 1mpyB1 LEU 181 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.76 1mpyB1 ASP 182 H -0.01 0.19 0.23 -0.55 8.40 8.26 1mpyB1 ASP 182 HA 0.01 0.09 0.93 -0.75 4.63 4.91 1mpyB1 ASP 182 HB2 0.00 -0.04 0.24 -0.04 2.71 2.87 1mpyB1 ASP 182 HB3 0.00 0.12 0.09 -0.04 2.70 2.88 1mpyB1 GLU 183 H 0.00 0.19 0.17 -0.55 8.60 8.42 1mpyB1 GLU 183 HA -0.00 0.14 0.30 -0.75 4.29 3.97 1mpyB1 GLU 183 HB2 -0.00 0.09 0.12 -0.04 2.09 2.26 1mpyB1 GLU 183 HB3 0.00 -0.01 0.13 -0.04 1.99 2.08 1mpyB1 GLU 183 HG2 -0.00 0.03 -0.07 -0.04 2.34 2.26 1mpyB1 GLU 183 HG3 -0.00 0.07 0.02 -0.04 2.34 2.38 1mpyB1 ASN 184 H -0.01 -0.09 -0.35 -0.55 8.53 7.54 1mpyB1 ASN 184 HA -0.01 0.24 0.68 -0.75 4.76 4.91 1mpyB1 ASN 184 HB2 -0.02 -0.12 0.00 -0.04 2.88 2.69 1mpyB1 ASN 184 HB3 -0.02 0.09 0.03 -0.04 2.79 2.84 1mpyB1 ASN 184 HD21 -0.01 0.04 -0.02 -0.04 7.03 7.00 1mpyB1 ASN 184 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 1mpyB1 GLY 185 H -0.02 0.17 -0.16 -0.55 8.43 7.87 1mpyB1 GLY 185 HA2 -0.02 0.05 0.23 -0.51 4.01 3.77 1mpyB1 GLY 185 HA3 -0.02 0.23 0.69 -0.51 4.01 4.39 1mpyB1 THR 186 H -0.03 -0.17 0.01 -0.55 8.28 7.54 1mpyB1 THR 186 HA -0.06 0.19 0.64 -0.75 4.39 4.41 1mpyB1 THR 186 HB -0.04 -0.16 0.10 -0.04 4.32 4.18 1mpyB1 THR 186 HG23 -0.08 0.03 -0.17 -0.04 1.22 0.96 1mpyB1 ARG 187 H -0.09 0.18 0.14 -0.55 8.46 8.15 1mpyB1 ARG 187 HA -0.04 0.17 0.67 -0.75 4.34 4.39 1mpyB1 ARG 187 HB2 -0.13 -0.05 0.14 -0.04 1.90 1.81 1mpyB1 ARG 187 HB3 -0.08 0.05 -0.08 -0.04 1.80 1.64 1mpyB1 ARG 187 HG2 -0.07 0.01 -0.04 -0.04 1.67 1.53 1mpyB1 ARG 187 HG3 -0.14 0.03 0.03 -0.04 1.67 1.55 1mpyB1 ARG 187 HD2 -0.36 -0.04 -0.03 -0.04 3.22 2.75 1mpyB1 ARG 187 HD3 -0.11 0.03 0.00 -0.04 3.22 3.11 1mpyB1 VAL 188 H -0.01 0.74 0.49 -0.55 8.24 8.91 1mpyB1 VAL 188 HA -0.03 0.07 0.57 -0.75 4.13 3.99 1mpyB1 VAL 188 HB 0.02 0.06 0.06 -0.04 2.12 2.21 1mpyB1 VAL 188 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.89 1mpyB1 VAL 188 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 1mpyB1 ALA 189 H -0.00 0.29 0.22 -0.55 8.40 8.36 1mpyB1 ALA 189 HA -0.10 0.31 0.83 -0.75 4.34 4.63 1mpyB1 ALA 189 HB3 -0.03 -0.00 -0.05 -0.04 1.41 1.28 1mpyB1 GLN 190 H -0.24 0.64 0.29 -0.55 8.47 8.60 1mpyB1 GLN 190 HA 0.05 0.20 0.89 -0.75 4.36 4.75 1mpyB1 GLN 190 HB2 0.08 0.04 -0.03 -0.04 2.15 2.20 1mpyB1 GLN 190 HB3 0.00 0.03 -0.08 -0.04 2.02 1.93 1mpyB1 GLN 190 HG2 -0.03 0.06 -0.01 -0.04 2.40 2.38 1mpyB1 GLN 190 HG3 0.04 -0.07 0.03 -0.04 2.39 2.35 1mpyB1 GLN 190 HE21 -0.10 0.05 -0.08 -0.04 6.97 6.80 1mpyB1 GLN 190 HE22 -0.27 -0.03 -0.14 -0.04 7.69 7.20 1mpyB1 PHE 191 H 0.21 0.84 0.29 -0.55 8.34 9.13 1mpyB1 PHE 191 HA -0.14 0.13 1.03 -0.75 4.62 4.89 1mpyB1 PHE 191 HB2 -0.15 -0.12 0.25 -0.04 3.15 3.09 1mpyB1 PHE 191 HB3 -0.25 0.16 0.05 -0.04 3.06 2.99 1mpyB1 PHE 191 HD2 -0.79 0.04 -0.31 -0.04 7.28 6.18 1mpyB1 PHE 191 HE2 -0.39 -0.01 -0.25 -0.04 7.38 6.69 1mpyB1 PHE 191 HZ -0.29 0.02 -0.19 -0.04 7.32 6.82 1mpyB1 LEU 192 H -0.08 0.40 0.26 -0.55 8.37 8.40 1mpyB1 LEU 192 HA -0.04 0.23 0.87 -0.75 4.35 4.66 1mpyB1 LEU 192 HB2 -0.24 -0.03 0.03 -0.04 1.64 1.37 1mpyB1 LEU 192 HB3 -0.03 0.07 -0.13 -0.04 1.64 1.50 1mpyB1 LEU 192 HG -0.04 -0.12 -0.33 -0.04 1.64 1.10 1mpyB1 LEU 192 HD13 -0.31 -0.01 -0.17 -0.04 0.93 0.39 1mpyB1 LEU 192 HD23 -0.06 0.02 -0.30 -0.04 0.89 0.50 1mpyB1 SER 193 H -0.32 0.84 0.33 -0.55 8.46 8.77 1mpyB1 SER 193 HA -0.05 -0.06 0.98 -0.75 4.49 4.60 1mpyB1 SER 193 HB2 -0.27 0.16 -0.26 -0.04 3.95 3.54 1mpyB1 SER 193 HB3 -1.14 0.07 -0.14 -0.04 3.93 2.68 1mpyB1 LEU 194 H -0.07 -0.02 0.13 -0.55 8.37 7.86 1mpyB1 LEU 194 HA -0.26 0.26 0.85 -0.75 4.35 4.45 1mpyB1 LEU 194 HB2 -0.13 -0.16 -0.02 -0.04 1.64 1.29 1mpyB1 LEU 194 HB3 -0.13 0.10 -0.03 -0.04 1.64 1.53 1mpyB1 LEU 194 HG -0.32 0.33 -0.20 -0.04 1.64 1.41 1mpyB1 LEU 194 HD13 -1.31 0.01 -0.06 -0.04 0.93 -0.47 1mpyB1 LEU 194 HD23 -0.29 -0.05 -0.33 -0.04 0.89 0.18 1mpyB1 SER 195 H -0.02 -0.19 0.02 -0.55 8.46 7.71 1mpyB1 SER 195 HA 0.08 0.26 0.78 -0.75 4.49 4.85 1mpyB1 SER 195 HB2 -0.03 -0.22 0.22 -0.04 3.95 3.87 1mpyB1 SER 195 HB3 -0.02 0.02 0.13 -0.04 3.93 4.02 1mpyB1 THR 196 H -0.05 0.03 0.21 -0.55 8.28 7.92 1mpyB1 THR 196 HA -0.19 0.60 1.11 -0.75 4.39 5.16 1mpyB1 THR 196 HB -0.18 -0.06 0.12 -0.04 4.32 4.17 1mpyB1 THR 196 HG23 -0.60 0.03 -0.01 -0.04 1.22 0.60 1mpyB1 LYS 197 H -0.04 -0.11 0.11 -0.55 8.42 7.83 1mpyB1 LYS 197 HA 0.02 0.13 0.59 -0.75 4.32 4.31 1mpyB1 LYS 197 HB2 -0.03 -0.09 -0.01 -0.04 1.87 1.69 1mpyB1 LYS 197 HB3 -0.01 0.04 -0.03 -0.04 1.79 1.75 1mpyB1 LYS 197 HG2 -0.02 0.04 0.04 -0.04 1.46 1.48 1mpyB1 LYS 197 HG3 -0.04 -0.10 0.08 -0.04 1.46 1.36 1mpyB1 LYS 197 HD2 -0.05 0.04 0.05 -0.04 1.69 1.69 1mpyB1 LYS 197 HD3 -0.04 -0.04 0.07 -0.04 1.68 1.63 1mpyB1 LYS 197 HE2 -0.05 0.05 -0.06 -0.04 2.99 2.88 1mpyB1 LYS 197 HE3 0.01 -0.06 0.01 -0.04 2.99 2.91 1mpyB1 ALA 198 H 0.06 0.18 0.16 -0.55 8.40 8.26 1mpyB1 ALA 198 HA 0.01 0.09 0.23 -0.75 4.34 3.91 1mpyB1 ALA 198 HB3 0.06 0.03 0.08 -0.04 1.41 1.53 1mpyB1 HIS 199 H -0.00 0.06 -0.50 -0.55 8.41 7.42 1mpyB1 HIS 199 HA -0.06 0.15 0.11 -0.75 4.63 4.08 1mpyB1 HIS 199 HB2 -0.03 0.13 0.04 -0.04 3.26 3.36 1mpyB1 HIS 199 HB3 0.06 0.22 -0.10 -0.04 3.20 3.34 1mpyB1 HIS 199 HD2 -0.19 -0.11 -0.37 -0.04 6.97 6.25 1mpyB1 HIS 199 HE1 -0.52 -0.02 -0.30 -0.04 7.75 6.86 1mpyB1 ASP 200 H 0.05 0.60 0.36 -0.55 8.40 8.86 1mpyB1 ASP 200 HA -0.05 0.23 0.88 -0.75 4.63 4.93 1mpyB1 ASP 200 HB2 0.26 0.04 0.01 -0.04 2.71 2.98 1mpyB1 ASP 200 HB3 0.25 0.03 0.08 -0.04 2.70 3.02 1mpyB1 VAL 201 H 0.01 0.40 0.28 -0.55 8.24 8.38 1mpyB1 VAL 201 HA -0.09 0.17 0.57 -0.75 4.13 4.03 1mpyB1 VAL 201 HB 0.22 0.09 -0.13 -0.04 2.12 2.26 1mpyB1 VAL 201 HG13 -0.59 -0.02 -0.16 -0.04 0.97 0.16 1mpyB1 VAL 201 HG23 -0.40 -0.00 0.03 -0.04 0.95 0.54 1mpyB1 ALA 202 H -0.49 0.44 0.35 -0.55 8.40 8.14 1mpyB1 ALA 202 HA -0.41 0.18 0.82 -0.75 4.34 4.18 1mpyB1 ALA 202 HB3 -0.63 0.01 -0.04 -0.04 1.41 0.70 1mpyB1 PHE 203 H -0.26 0.54 0.34 -0.55 8.34 8.41 1mpyB1 PHE 203 HA -0.21 0.30 1.03 -0.75 4.62 4.98 1mpyB1 PHE 203 HB2 -0.19 -0.05 -0.00 -0.04 3.15 2.87 1mpyB1 PHE 203 HB3 -0.11 0.03 -0.09 -0.04 3.06 2.85 1mpyB1 PHE 203 HD2 -0.22 0.03 -0.17 -0.04 7.28 6.88 1mpyB1 PHE 203 HE2 -0.52 -0.00 -0.16 -0.04 7.38 6.65 1mpyB1 PHE 203 HZ -0.82 0.03 -0.13 -0.04 7.32 6.37 1mpyB1 ILE 204 H -0.10 0.80 0.42 -0.55 8.25 8.83 1mpyB1 ILE 204 HA -0.16 0.16 1.01 -0.75 4.18 4.44 1mpyB1 ILE 204 HB -0.72 0.03 0.07 -0.04 1.89 1.23 1mpyB1 ILE 204 HG12 -0.19 -0.03 -0.00 -0.04 1.49 1.22 1mpyB1 ILE 204 HG13 -0.26 -0.08 -0.31 -0.04 1.21 0.51 1mpyB1 ILE 204 HG23 -0.38 0.06 -0.00 -0.04 0.93 0.57 1mpyB1 ILE 204 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.70 1mpyB1 HIS 205 H -0.02 0.53 0.29 -0.55 8.41 8.66 1mpyB1 HIS 205 HA -0.04 0.10 0.58 -0.75 4.63 4.53 1mpyB1 HIS 205 HB2 -0.05 -0.02 0.14 -0.04 3.26 3.28 1mpyB1 HIS 205 HB3 -0.07 -0.04 0.13 -0.04 3.20 3.18 1mpyB1 HIS 205 HD2 -0.01 -0.11 0.02 -0.04 6.97 6.82 1mpyB1 HIS 205 HE1 -0.03 -0.04 -0.10 -0.04 7.75 7.53 1mpyB1 HIS 206 H -0.64 0.93 0.40 -0.55 8.41 8.56 1mpyB1 HIS 206 HA -0.32 0.10 0.65 -0.75 4.63 4.30 1mpyB1 HIS 206 HB2 -0.14 -0.01 -0.37 -0.04 3.26 2.70 1mpyB1 HIS 206 HB3 -0.04 0.06 -0.32 -0.04 3.20 2.86 1mpyB1 HIS 206 HD2 0.02 0.05 0.11 -0.04 6.97 7.11 1mpyB1 HIS 206 HE1 0.04 -0.01 0.01 -0.04 7.75 7.75 1mpyB1 PRO 207 HA -0.15 0.06 0.49 -0.51 4.44 4.34 1mpyB1 PRO 207 HB2 -0.25 0.02 0.04 -0.04 2.28 2.05 1mpyB1 PRO 207 HB3 -0.12 0.01 0.07 -0.04 2.02 1.95 1mpyB1 PRO 207 HG2 -0.21 0.05 0.07 -0.04 2.03 1.89 1mpyB1 PRO 207 HG3 -0.14 0.02 0.04 -0.04 2.03 1.91 1mpyB1 PRO 207 HD2 -1.26 0.13 0.19 -0.04 3.68 2.70 1mpyB1 PRO 207 HD3 -0.40 0.15 0.17 -0.04 3.65 3.52 1mpyB1 GLU 208 H -0.28 0.13 -0.14 -0.55 8.60 7.76 1mpyB1 GLU 208 HA -0.01 0.11 0.89 -0.75 4.29 4.52 1mpyB1 GLU 208 HB2 0.05 0.09 0.02 -0.04 2.09 2.20 1mpyB1 GLU 208 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 1mpyB1 GLU 208 HG2 0.14 -0.09 0.08 -0.04 2.34 2.42 1mpyB1 GLU 208 HG3 0.27 0.06 -0.03 -0.04 2.34 2.59 1mpyB1 LYS 209 H 0.01 0.09 0.14 -0.55 8.42 8.10 1mpyB1 LYS 209 HA 0.01 0.02 0.57 -0.75 4.32 4.15 1mpyB1 LYS 209 HB2 -0.03 -0.03 0.06 -0.04 1.87 1.83 1mpyB1 LYS 209 HB3 -0.08 0.08 0.15 -0.04 1.79 1.90 1mpyB1 LYS 209 HG2 0.01 -0.13 0.07 -0.04 1.46 1.37 1mpyB1 LYS 209 HG3 0.00 0.01 0.10 -0.04 1.46 1.53 1mpyB1 LYS 209 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 1mpyB1 LYS 209 HD3 -0.01 0.01 -0.12 -0.04 1.68 1.51 1mpyB1 LYS 209 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1mpyB1 LYS 209 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1mpyB1 GLY 210 H -0.39 0.38 0.30 -0.55 8.43 8.17 1mpyB1 GLY 210 HA2 -0.80 -0.09 0.11 -0.51 4.01 2.72 1mpyB1 GLY 210 HA3 -0.17 0.07 0.32 -0.51 4.01 3.72 1mpyB1 ARG 211 H 0.08 0.27 -0.34 -0.55 8.46 7.92 1mpyB1 ARG 211 HA 0.02 0.13 0.50 -0.75 4.34 4.24 1mpyB1 ARG 211 HB2 0.08 -0.09 0.04 -0.04 1.90 1.88 1mpyB1 ARG 211 HB3 -0.09 -0.04 -0.01 -0.04 1.80 1.61 1mpyB1 ARG 211 HG2 0.13 0.20 -0.17 -0.04 1.67 1.79 1mpyB1 ARG 211 HG3 0.16 -0.07 -0.05 -0.04 1.67 1.67 1mpyB1 ARG 211 HD2 0.12 -0.07 -0.08 -0.04 3.22 3.15 1mpyB1 ARG 211 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.09 1mpyB1 LEU 212 H -0.05 0.59 0.24 -0.55 8.37 8.60 1mpyB1 LEU 212 HA -0.06 0.09 0.87 -0.75 4.35 4.49 1mpyB1 LEU 212 HB2 -0.03 0.02 0.01 -0.04 1.64 1.60 1mpyB1 LEU 212 HB3 -0.07 0.01 0.17 -0.04 1.64 1.71 1mpyB1 LEU 212 HG -0.08 -0.05 -0.11 -0.04 1.64 1.36 1mpyB1 LEU 212 HD13 -0.09 -0.01 -0.26 -0.04 0.93 0.53 1mpyB1 LEU 212 HD23 -0.12 -0.01 -0.14 -0.04 0.89 0.58 1mpyB1 HIS 213 H -0.15 0.54 0.32 -0.55 8.41 8.58 1mpyB1 HIS 213 HA -0.45 0.17 0.74 -0.75 4.63 4.34 1mpyB1 HIS 213 HB2 -0.57 -0.05 -0.11 -0.04 3.26 2.49 1mpyB1 HIS 213 HB3 -0.48 -0.07 0.04 -0.04 3.20 2.65 1mpyB1 HIS 213 HD2 -1.32 0.03 -0.04 -0.04 6.97 5.60 1mpyB1 HIS 213 HE1 0.23 -0.10 -0.10 -0.04 7.75 7.74 1mpyB1 HIS 214 H -0.27 0.30 0.23 -0.55 8.41 8.12 1mpyB1 HIS 214 HA -0.20 0.20 0.46 -0.75 4.63 4.34 1mpyB1 HIS 214 HB2 -0.25 0.04 -0.25 -0.04 3.26 2.76 1mpyB1 HIS 214 HB3 -0.41 0.18 -0.32 -0.04 3.20 2.60 1mpyB1 HIS 214 HD2 -0.03 -0.04 -0.68 -0.04 6.97 6.18 1mpyB1 HIS 214 HE1 0.27 0.03 -0.19 -0.04 7.75 7.82 1mpyB1 VAL 215 H 0.01 0.59 0.28 -0.55 8.24 8.57 1mpyB1 VAL 215 HA 0.01 0.14 0.97 -0.75 4.13 4.49 1mpyB1 VAL 215 HB 0.00 0.02 0.18 -0.04 2.12 2.28 1mpyB1 VAL 215 HG13 -0.31 0.00 -0.08 -0.04 0.97 0.54 1mpyB1 VAL 215 HG23 -0.08 -0.01 -0.05 -0.04 0.95 0.78 1mpyB1 SER 216 H -0.20 0.71 0.28 -0.55 8.46 8.70 1mpyB1 SER 216 HA -0.07 0.24 1.39 -0.75 4.49 5.29 1mpyB1 SER 216 HB2 -0.78 -0.21 -0.26 -0.04 3.95 2.66 1mpyB1 SER 216 HB3 -0.03 0.04 -0.25 -0.04 3.93 3.65 1mpyB1 PHE 217 H 0.27 0.67 0.33 -0.55 8.34 9.06 1mpyB1 PHE 217 HA 0.21 0.10 1.04 -0.75 4.62 5.22 1mpyB1 PHE 217 HB2 0.18 0.03 0.13 -0.04 3.15 3.46 1mpyB1 PHE 217 HB3 0.16 0.01 -0.02 -0.04 3.06 3.17 1mpyB1 PHE 217 HD2 0.16 0.08 -0.13 -0.04 7.28 7.35 1mpyB1 PHE 217 HE2 0.07 -0.00 -0.12 -0.04 7.38 7.29 1mpyB1 PHE 217 HZ -0.05 -0.03 -0.12 -0.04 7.32 7.08 1mpyB1 HIS 218 H 0.30 0.69 0.39 -0.55 8.41 9.24 1mpyB1 HIS 218 HA -0.16 0.19 0.81 -0.75 4.63 4.71 1mpyB1 HIS 218 HB2 0.05 -0.01 0.10 -0.04 3.26 3.36 1mpyB1 HIS 218 HB3 -0.01 -0.12 0.15 -0.04 3.20 3.18 1mpyB1 HIS 218 HD2 -0.08 -0.09 -0.18 -0.04 6.97 6.57 1mpyB1 HIS 218 HE1 -0.18 -0.16 0.09 -0.04 7.75 7.46 1mpyB1 LEU 219 H -0.70 0.87 0.49 -0.55 8.37 8.48 1mpyB1 LEU 219 HA -0.10 0.14 0.83 -0.75 4.35 4.47 1mpyB1 LEU 219 HB2 -0.08 -0.02 -0.05 -0.04 1.64 1.44 1mpyB1 LEU 219 HB3 -0.13 -0.06 -0.23 -0.04 1.64 1.18 1mpyB1 LEU 219 HG -0.04 -0.04 0.02 -0.04 1.64 1.54 1mpyB1 LEU 219 HD13 0.03 0.05 -0.11 -0.04 0.93 0.86 1mpyB1 LEU 219 HD23 -0.03 -0.01 -0.22 -0.04 0.89 0.59 1mpyB1 GLU 220 H -0.08 0.18 0.15 -0.55 8.60 8.31 1mpyB1 GLU 220 HA -0.16 0.17 0.73 -0.75 4.29 4.28 1mpyB1 GLU 220 HB2 0.03 0.07 0.13 -0.04 2.09 2.28 1mpyB1 GLU 220 HB3 -0.00 -0.05 0.17 -0.04 1.99 2.06 1mpyB1 GLU 220 HG2 0.03 -0.04 -0.14 -0.04 2.34 2.15 1mpyB1 GLU 220 HG3 0.06 0.01 0.07 -0.04 2.34 2.44 1mpyB1 THR 221 H -0.03 0.09 0.12 -0.55 8.28 7.91 1mpyB1 THR 221 HA 0.05 0.38 1.13 -0.75 4.39 5.20 1mpyB1 THR 221 HB 0.08 -0.09 0.14 -0.04 4.32 4.40 1mpyB1 THR 221 HG23 0.03 0.05 -0.09 -0.04 1.22 1.18 1mpyB1 TRP 222 H 0.26 0.27 0.19 -0.55 7.97 8.14 1mpyB1 TRP 222 HA -0.02 0.13 0.34 -0.75 4.62 4.31 1mpyB1 TRP 222 HB2 0.00 0.10 0.12 -0.04 3.23 3.41 1mpyB1 TRP 222 HB3 -0.00 -0.00 0.13 -0.04 3.23 3.31 1mpyB1 TRP 222 HD1 -0.00 0.00 -0.06 -0.04 7.22 7.12 1mpyB1 TRP 222 HE1 -0.00 0.03 -0.04 -0.04 10.20 10.15 1mpyB1 TRP 222 HE3 0.00 -0.03 0.01 -0.04 7.59 7.53 1mpyB1 TRP 222 HZ2 0.00 0.03 -0.07 -0.04 7.44 7.37 1mpyB1 TRP 222 HZ3 0.02 0.05 -0.02 -0.04 7.13 7.13 1mpyB1 TRP 222 HH2 0.04 0.08 -0.34 -0.04 7.19 6.93 1mpyB1 GLU 223 H 0.07 0.10 -0.14 -0.55 8.60 8.08 1mpyB1 GLU 223 HA -0.26 0.16 0.61 -0.75 4.29 4.04 1mpyB1 GLU 223 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.10 1mpyB1 GLU 223 HB3 -0.07 0.08 -0.02 -0.04 1.99 1.94 1mpyB1 GLU 223 HG2 -0.08 0.04 0.05 -0.04 2.34 2.31 1mpyB1 GLU 223 HG3 -0.08 0.01 0.00 -0.04 2.34 2.22 1mpyB1 ASP 224 H -0.05 0.17 -0.49 -0.55 8.40 7.48 1mpyB1 ASP 224 HA -0.10 0.17 0.57 -0.75 4.63 4.52 1mpyB1 ASP 224 HB2 -0.05 0.16 0.18 -0.04 2.71 2.95 1mpyB1 ASP 224 HB3 -0.07 0.10 0.03 -0.04 2.70 2.72 1mpyB1 LEU 225 H -0.12 0.25 -0.24 -0.55 8.37 7.71 1mpyB1 LEU 225 HA -0.10 0.08 0.38 -0.75 4.35 3.95 1mpyB1 LEU 225 HB2 -0.07 0.02 0.09 -0.04 1.64 1.64 1mpyB1 LEU 225 HB3 -0.30 0.03 -0.10 -0.04 1.64 1.24 1mpyB1 LEU 225 HG 0.02 0.01 -0.12 -0.04 1.64 1.51 1mpyB1 LEU 225 HD13 0.01 0.00 -0.30 -0.04 0.93 0.61 1mpyB1 LEU 225 HD23 0.28 0.03 -0.25 -0.04 0.89 0.91 1mpyB1 LEU 226 H -0.38 0.22 -0.29 -0.55 8.37 7.38 1mpyB1 LEU 226 HA -0.32 0.08 0.46 -0.75 4.35 3.81 1mpyB1 LEU 226 HB2 -0.52 0.04 0.11 -0.04 1.64 1.22 1mpyB1 LEU 226 HB3 -0.30 0.06 0.14 -0.04 1.64 1.49 1mpyB1 LEU 226 HG -0.17 0.02 -0.21 -0.04 1.64 1.24 1mpyB1 LEU 226 HD13 -0.19 -0.01 0.03 -0.04 0.93 0.72 1mpyB1 LEU 226 HD23 -0.18 -0.00 -0.00 -0.04 0.89 0.66 1mpyB1 ARG 227 H -0.18 0.31 -0.34 -0.55 8.46 7.70 1mpyB1 ARG 227 HA -0.12 0.02 0.35 -0.75 4.34 3.84 1mpyB1 ARG 227 HB2 -0.12 0.01 0.13 -0.04 1.90 1.89 1mpyB1 ARG 227 HB3 -0.12 0.11 0.18 -0.04 1.80 1.93 1mpyB1 ARG 227 HG2 -0.11 0.02 -0.29 -0.04 1.67 1.25 1mpyB1 ARG 227 HG3 -0.10 -0.06 0.01 -0.04 1.67 1.48 1mpyB1 ARG 227 HD2 -0.10 0.08 -0.04 -0.04 3.22 3.12 1mpyB1 ARG 227 HD3 -0.11 -0.06 -0.00 -0.04 3.22 3.01 1mpyB1 ALA 228 H -0.14 0.46 -0.28 -0.55 8.40 7.89 1mpyB1 ALA 228 HA -0.16 0.06 0.30 -0.75 4.34 3.79 1mpyB1 ALA 228 HB3 -0.14 0.04 0.05 -0.04 1.41 1.31 1mpyB1 ALA 229 H -0.16 0.51 -0.25 -0.55 8.40 7.95 1mpyB1 ALA 229 HA -0.15 0.00 0.36 -0.75 4.34 3.80 1mpyB1 ALA 229 HB3 -0.12 0.02 0.10 -0.04 1.41 1.37 1mpyB1 ASP 230 H -0.13 0.49 -0.32 -0.55 8.40 7.89 1mpyB1 ASP 230 HA -0.08 0.01 0.53 -0.75 4.63 4.33 1mpyB1 ASP 230 HB2 -0.10 0.21 0.18 -0.04 2.71 2.96 1mpyB1 ASP 230 HB3 -0.08 -0.06 0.02 -0.04 2.70 2.55 1mpyB1 LEU 231 H -0.12 0.52 -0.16 -0.55 8.37 8.05 1mpyB1 LEU 231 HA -0.09 -0.01 0.35 -0.75 4.35 3.84 1mpyB1 LEU 231 HB2 -0.16 0.20 0.15 -0.04 1.64 1.78 1mpyB1 LEU 231 HB3 -0.15 -0.07 -0.01 -0.04 1.64 1.38 1mpyB1 LEU 231 HG -0.11 0.11 -0.01 -0.04 1.64 1.59 1mpyB1 LEU 231 HD13 -0.12 0.01 -0.18 -0.04 0.93 0.60 1mpyB1 LEU 231 HD23 -0.08 -0.02 -0.00 -0.04 0.89 0.74 1mpyB1 ILE 232 H -0.15 0.29 -0.44 -0.55 8.25 7.41 1mpyB1 ILE 232 HA -0.13 -0.00 0.40 -0.75 4.18 3.69 1mpyB1 ILE 232 HB -0.12 0.13 0.12 -0.04 1.89 1.98 1mpyB1 ILE 232 HG12 -0.40 -0.05 -0.12 -0.04 1.49 0.88 1mpyB1 ILE 232 HG13 -0.34 0.21 -0.09 -0.04 1.21 0.95 1mpyB1 ILE 232 HG23 -0.02 -0.03 -0.27 -0.04 0.93 0.57 1mpyB1 ILE 232 HD13 -0.38 -0.02 -0.19 -0.04 0.88 0.25 1mpyB1 SER 233 H -0.07 0.43 -0.09 -0.55 8.46 8.18 1mpyB1 SER 233 HA -0.03 0.02 0.31 -0.75 4.49 4.04 1mpyB1 SER 233 HB2 -0.05 0.07 0.13 -0.04 3.95 4.07 1mpyB1 SER 233 HB3 -0.03 -0.05 0.08 -0.04 3.93 3.88 1mpyB1 MET 234 H -0.06 0.61 -0.15 -0.55 8.47 8.33 1mpyB1 MET 234 HA -0.04 -0.02 0.35 -0.75 4.52 4.06 1mpyB1 MET 234 HB2 -0.07 0.12 0.15 -0.04 2.15 2.31 1mpyB1 MET 234 HB3 -0.05 0.01 -0.02 -0.04 2.03 1.93 1mpyB1 MET 234 HG2 -0.04 -0.03 0.00 -0.04 2.63 2.52 1mpyB1 MET 234 HG3 -0.04 -0.04 0.03 -0.04 2.56 2.46 1mpyB1 MET 234 HE3 -0.05 -0.00 -0.05 -0.04 2.10 1.96 1mpyB1 THR 235 H -0.06 0.57 -0.15 -0.55 8.28 8.09 1mpyB1 THR 235 HA -0.03 0.06 0.53 -0.75 4.39 4.19 1mpyB1 THR 235 HB -0.03 -0.09 0.09 -0.04 4.32 4.24 1mpyB1 THR 235 HG23 -0.07 -0.01 0.01 -0.04 1.22 1.11 1mpyB1 ASP 236 H -0.03 0.36 -0.55 -0.55 8.40 7.64 1mpyB1 ASP 236 HA -0.00 0.06 0.32 -0.75 4.63 4.26 1mpyB1 ASP 236 HB2 -0.01 0.01 -0.25 -0.04 2.71 2.42 1mpyB1 ASP 236 HB3 -0.00 -0.04 0.21 -0.04 2.70 2.84 1mpyB1 THR 237 H -0.00 0.34 -0.10 -0.55 8.28 7.97 1mpyB1 THR 237 HA 0.08 0.05 0.51 -0.75 4.39 4.26 1mpyB1 THR 237 HB -0.01 -0.04 0.05 -0.04 4.32 4.29 1mpyB1 THR 237 HG23 0.24 0.03 -0.07 -0.04 1.22 1.37 1mpyB1 SER 238 H 0.15 0.15 0.12 -0.55 8.46 8.33 1mpyB1 SER 238 HA 0.11 0.13 0.59 -0.75 4.49 4.57 1mpyB1 SER 238 HB2 0.31 -0.12 0.03 -0.04 3.95 4.14 1mpyB1 SER 238 HB3 0.10 0.04 -0.01 -0.04 3.93 4.02 1mpyB1 ILE 239 H 0.15 0.20 0.14 -0.55 8.25 8.19 1mpyB1 ILE 239 HA 0.25 0.14 0.96 -0.75 4.18 4.77 1mpyB1 ILE 239 HB 0.08 0.04 -0.09 -0.04 1.89 1.88 1mpyB1 ILE 239 HG12 0.11 -0.09 -0.25 -0.04 1.49 1.22 1mpyB1 ILE 239 HG13 0.15 0.11 -0.00 -0.04 1.21 1.42 1mpyB1 ILE 239 HG23 0.07 -0.00 -0.06 -0.04 0.93 0.90 1mpyB1 ILE 239 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.79 1mpyB1 ASP 240 H 0.17 0.74 0.16 -0.55 8.40 8.93 1mpyB1 ASP 240 HA 0.32 0.14 0.79 -0.75 4.63 5.13 1mpyB1 ASP 240 HB2 -0.19 0.00 -0.19 -0.04 2.71 2.29 1mpyB1 ASP 240 HB3 0.14 -0.07 -0.09 -0.04 2.70 2.64 1mpyB1 ILE 241 H 0.18 0.31 0.14 -0.55 8.25 8.32 1mpyB1 ILE 241 HA 0.02 0.05 0.54 -0.75 4.18 4.03 1mpyB1 ILE 241 HB 0.05 0.01 -0.21 -0.04 1.89 1.70 1mpyB1 ILE 241 HG12 -0.20 0.05 -0.05 -0.04 1.49 1.26 1mpyB1 ILE 241 HG13 -0.15 -0.00 0.12 -0.04 1.21 1.14 1mpyB1 ILE 241 HG23 0.06 0.02 -0.03 -0.04 0.93 0.93 1mpyB1 ILE 241 HD13 -0.98 -0.02 -0.01 -0.04 0.88 -0.16 1mpyB1 GLY 242 H 0.02 0.09 0.02 -0.55 8.43 8.01 1mpyB1 GLY 242 HA2 0.03 0.03 0.40 -0.51 4.01 3.96 1mpyB1 GLY 242 HA3 0.02 0.06 0.34 -0.51 4.01 3.92 1mpyB1 PRO 243 HA 0.12 0.19 0.55 -0.51 4.44 4.79 1mpyB1 PRO 243 HB2 -0.01 -0.01 0.11 -0.04 2.28 2.33 1mpyB1 PRO 243 HB3 -0.35 -0.01 0.02 -0.04 2.02 1.64 1mpyB1 PRO 243 HG2 -0.19 0.01 0.05 -0.04 2.03 1.86 1mpyB1 PRO 243 HG3 -0.13 0.08 0.02 -0.04 2.03 1.95 1mpyB1 PRO 243 HD2 -0.01 0.08 0.19 -0.04 3.68 3.90 1mpyB1 PRO 243 HD3 -0.03 0.07 0.20 -0.04 3.65 3.85 1mpyB1 THR 244 H 0.21 0.45 0.42 -0.55 8.28 8.81 1mpyB1 THR 244 HA 0.37 0.08 0.49 -0.75 4.39 4.58 1mpyB1 THR 244 HB 0.13 0.09 -0.25 -0.04 4.32 4.25 1mpyB1 THR 244 HG23 -0.01 0.07 -0.14 -0.04 1.22 1.10 1mpyB1 ARG 245 H -0.09 0.11 0.20 -0.55 8.46 8.12 1mpyB1 ARG 245 HA -0.14 0.27 0.94 -0.75 4.34 4.66 1mpyB1 ARG 245 HB2 -0.12 -0.02 -0.17 -0.04 1.90 1.55 1mpyB1 ARG 245 HB3 -0.58 -0.12 0.02 -0.04 1.80 1.09 1mpyB1 ARG 245 HG2 -0.24 0.18 -0.25 -0.04 1.67 1.32 1mpyB1 ARG 245 HG3 -0.16 0.11 -0.24 -0.04 1.67 1.34 1mpyB1 ARG 245 HD2 -0.13 -0.10 -0.08 -0.04 3.22 2.88 1mpyB1 ARG 245 HD3 -0.72 -0.03 -0.12 -0.04 3.22 2.31 1mpyB1 HIS 246 H -0.12 0.68 0.17 -0.55 8.41 8.59 1mpyB1 HIS 246 HA -0.20 0.24 0.73 -0.75 4.63 4.64 1mpyB1 HIS 246 HB2 -0.18 -0.09 0.17 -0.04 3.26 3.13 1mpyB1 HIS 246 HB3 -0.33 0.09 0.09 -0.04 3.20 3.01 1mpyB1 HIS 246 HD2 -0.03 -0.05 -0.13 -0.04 6.97 6.72 1mpyB1 HIS 246 HE1 -0.09 -0.05 -0.10 -0.04 7.75 7.46 1mpyB1 GLY 247 H -0.32 0.26 -0.18 -0.55 8.43 7.64 1mpyB1 GLY 247 HA2 -0.16 0.02 0.41 -0.51 4.01 3.76 1mpyB1 GLY 247 HA3 -0.86 0.10 0.22 -0.51 4.01 2.96 1mpyB1 LEU 248 H -0.81 0.56 0.16 -0.55 8.37 7.74 1mpyB1 LEU 248 HA -0.80 0.05 0.46 -0.75 4.35 3.30 1mpyB1 LEU 248 HB2 -0.76 0.06 0.09 -0.04 1.64 0.98 1mpyB1 LEU 248 HB3 -1.06 -0.03 -0.09 -0.04 1.64 0.43 1mpyB1 LEU 248 HG -1.04 -0.00 -0.02 -0.04 1.64 0.53 1mpyB1 LEU 248 HD13 -0.34 -0.01 -0.17 -0.04 0.93 0.37 1mpyB1 LEU 248 HD23 -0.41 -0.00 -0.14 -0.04 0.89 0.30 1mpyB1 THR 249 H -0.41 0.18 0.07 -0.55 8.28 7.57 1mpyB1 THR 249 HA -0.18 0.05 0.34 -0.75 4.39 3.85 1mpyB1 THR 249 HB -0.05 -0.06 0.10 -0.04 4.32 4.28 1mpyB1 THR 249 HG23 -0.49 -0.00 -0.31 -0.04 1.22 0.37 1mpyB1 HIS 250 H -0.38 0.34 -1.23 -0.55 8.41 6.58 1mpyB1 HIS 250 HA -0.22 0.44 0.24 -0.75 4.63 4.33 1mpyB1 HIS 250 HB2 -0.06 0.06 -0.03 -0.04 3.26 3.19 1mpyB1 HIS 250 HB3 -0.15 -0.05 0.20 -0.04 3.20 3.16 1mpyB1 HIS 250 HD2 -0.61 0.04 0.04 -0.04 6.97 6.40 1mpyB1 HIS 250 HE1 0.13 -0.06 -0.02 -0.04 7.75 7.76 1mpyB1 GLY 251 H 0.06 0.04 -0.26 -0.55 8.43 7.72 1mpyB1 GLY 251 HA2 0.15 0.45 0.62 -0.51 4.01 4.72 1mpyB1 GLY 251 HA3 0.30 -0.08 0.16 -0.51 4.01 3.88 1mpyB1 LYS 252 H 0.14 0.46 0.30 -0.55 8.42 8.77 1mpyB1 LYS 252 HA 0.02 0.22 0.90 -0.75 4.32 4.70 1mpyB1 LYS 252 HB2 0.24 -0.15 0.13 -0.04 1.87 2.06 1mpyB1 LYS 252 HB3 0.42 0.01 0.08 -0.04 1.79 2.26 1mpyB1 LYS 252 HG2 -0.49 -0.08 0.02 -0.04 1.46 0.88 1mpyB1 LYS 252 HG3 -0.17 0.06 0.01 -0.04 1.46 1.32 1mpyB1 LYS 252 HD2 0.05 0.26 0.14 -0.04 1.69 2.10 1mpyB1 LYS 252 HD3 0.09 -0.20 -0.01 -0.04 1.68 1.52 1mpyB1 LYS 252 HE2 -0.26 -0.11 0.03 -0.04 2.99 2.62 1mpyB1 LYS 252 HE3 -0.11 0.15 0.08 -0.04 2.99 3.07 1mpyB1 THR 253 H 0.05 0.51 0.33 -0.55 8.28 8.61 1mpyB1 THR 253 HA 0.17 0.24 1.10 -0.75 4.39 5.14 1mpyB1 THR 253 HB -0.03 -0.00 -0.42 -0.04 4.32 3.83 1mpyB1 THR 253 HG23 -0.77 0.00 -0.20 -0.04 1.22 0.21 1mpyB1 ILE 254 H 0.14 0.51 0.35 -0.55 8.25 8.69 1mpyB1 ILE 254 HA 0.03 0.46 0.78 -0.75 4.18 4.69 1mpyB1 ILE 254 HB 0.16 -0.07 0.06 -0.04 1.89 2.01 1mpyB1 ILE 254 HG12 0.02 0.03 -0.28 -0.04 1.49 1.22 1mpyB1 ILE 254 HG13 0.06 -0.10 -0.37 -0.04 1.21 0.76 1mpyB1 ILE 254 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.83 1mpyB1 ILE 254 HD13 -0.08 -0.01 -0.04 -0.04 0.88 0.71 1mpyB1 TYR 255 H 0.17 0.60 0.32 -0.55 8.29 8.83 1mpyB1 TYR 255 HA -0.01 0.33 1.05 -0.75 4.56 5.17 1mpyB1 TYR 255 HB2 0.07 -0.14 0.18 -0.04 3.06 3.13 1mpyB1 TYR 255 HB3 -0.11 0.04 -0.00 -0.04 2.98 2.86 1mpyB1 TYR 255 HD2 0.14 0.07 -0.06 -0.04 7.15 7.25 1mpyB1 TYR 255 HE2 0.20 -0.03 -0.14 -0.04 6.85 6.83 1mpyB1 PHE 256 H -0.35 0.72 0.39 -0.55 8.34 8.55 1mpyB1 PHE 256 HA -0.06 -0.03 0.73 -0.75 4.62 4.51 1mpyB1 PHE 256 HB2 0.07 0.23 0.10 -0.04 3.15 3.51 1mpyB1 PHE 256 HB3 0.04 -0.04 -0.13 -0.04 3.06 2.88 1mpyB1 PHE 256 HD2 0.12 0.02 -0.35 -0.04 7.28 7.04 1mpyB1 PHE 256 HE2 0.04 -0.03 -0.24 -0.04 7.38 7.10 1mpyB1 PHE 256 HZ 0.02 -0.02 -0.20 -0.04 7.32 7.08 1mpyB1 PHE 257 H 0.37 0.55 0.21 -0.55 8.34 8.92 1mpyB1 PHE 257 HA -0.14 0.27 1.07 -0.75 4.62 5.07 1mpyB1 PHE 257 HB2 -0.01 -0.05 0.01 -0.04 3.15 3.07 1mpyB1 PHE 257 HB3 -0.07 -0.01 -0.03 -0.04 3.06 2.91 1mpyB1 PHE 257 HD2 -0.02 0.09 -0.34 -0.04 7.28 6.97 1mpyB1 PHE 257 HE2 -0.03 0.06 -0.22 -0.04 7.38 7.15 1mpyB1 PHE 257 HZ -0.02 0.00 -0.13 -0.04 7.32 7.14 1mpyB1 ASP 258 H -0.07 0.52 0.22 -0.55 8.40 8.52 1mpyB1 ASP 258 HA -0.81 0.23 0.79 -0.75 4.63 4.09 1mpyB1 ASP 258 HB2 -0.85 0.01 0.16 -0.04 2.71 1.99 1mpyB1 ASP 258 HB3 -0.63 0.08 0.02 -0.04 2.70 2.14 1mpyB1 PRO 259 HA -0.05 0.16 0.37 -0.51 4.44 4.41 1mpyB1 PRO 259 HB2 -0.04 -0.09 -0.03 -0.04 2.28 2.08 1mpyB1 PRO 259 HB3 -0.03 0.06 0.07 -0.04 2.02 2.08 1mpyB1 PRO 259 HG2 -0.03 0.12 -0.22 -0.04 2.03 1.87 1mpyB1 PRO 259 HG3 -0.03 0.13 0.06 -0.04 2.03 2.16 1mpyB1 PRO 259 HD2 -0.26 0.03 0.15 -0.04 3.68 3.56 1mpyB1 PRO 259 HD3 -0.46 0.18 0.22 -0.04 3.65 3.55 1mpyB1 SER 260 H -0.07 0.00 -0.44 -0.55 8.46 7.41 1mpyB1 SER 260 HA -0.03 0.24 0.80 -0.75 4.49 4.74 1mpyB1 SER 260 HB2 -0.02 0.00 0.11 -0.04 3.95 4.01 1mpyB1 SER 260 HB3 -0.03 0.12 0.21 -0.04 3.93 4.19 1mpyB1 GLY 261 H -0.02 0.60 -0.14 -0.55 8.43 8.32 1mpyB1 GLY 261 HA2 0.01 0.05 0.28 -0.51 4.01 3.83 1mpyB1 GLY 261 HA3 -0.03 0.18 0.64 -0.51 4.01 4.29 1mpyB1 ASN 262 H -0.00 -0.09 -0.30 -0.55 8.53 7.59 1mpyB1 ASN 262 HA -0.02 0.15 0.61 -0.75 4.76 4.75 1mpyB1 ASN 262 HB2 0.01 -0.14 0.03 -0.04 2.88 2.73 1mpyB1 ASN 262 HB3 -0.02 0.11 -0.08 -0.04 2.79 2.76 1mpyB1 ASN 262 HD21 -0.03 0.28 0.20 -0.04 7.03 7.43 1mpyB1 ASN 262 HD22 0.01 -0.11 0.01 -0.04 7.74 7.61 1mpyB1 ARG 263 H -0.12 0.21 0.12 -0.55 8.46 8.12 1mpyB1 ARG 263 HA -0.46 0.19 0.77 -0.75 4.34 4.08 1mpyB1 ARG 263 HB2 -0.37 0.07 0.07 -0.04 1.90 1.63 1mpyB1 ARG 263 HB3 -0.33 0.13 0.23 -0.04 1.80 1.78 1mpyB1 ARG 263 HG2 -0.61 0.06 -0.03 -0.04 1.67 1.05 1mpyB1 ARG 263 HG3 -1.04 -0.07 -0.10 -0.04 1.67 0.42 1mpyB1 ARG 263 HD2 -0.74 -0.09 -0.18 -0.04 3.22 2.17 1mpyB1 ARG 263 HD3 -0.69 -0.12 -0.10 -0.04 3.22 2.27 1mpyB1 ASN 264 H -0.60 0.89 0.47 -0.55 8.53 8.73 1mpyB1 ASN 264 HA -0.09 0.26 1.08 -0.75 4.76 5.25 1mpyB1 ASN 264 HB2 -1.46 -0.00 0.01 -0.04 2.88 1.39 1mpyB1 ASN 264 HB3 -0.13 0.03 -0.00 -0.04 2.79 2.64 1mpyB1 ASN 264 HD21 0.22 -0.10 -0.25 -0.04 7.03 6.86 1mpyB1 ASN 264 HD22 0.04 0.23 -0.42 -0.04 7.74 7.54 1mpyB1 GLU 265 H 0.01 0.59 0.43 -0.55 8.60 9.08 1mpyB1 GLU 265 HA 0.22 0.37 1.17 -0.75 4.29 5.29 1mpyB1 GLU 265 HB2 -0.16 0.00 -0.11 -0.04 2.09 1.78 1mpyB1 GLU 265 HB3 -0.12 -0.09 -0.07 -0.04 1.99 1.67 1mpyB1 GLU 265 HG2 0.30 -0.04 -0.52 -0.04 2.34 2.04 1mpyB1 GLU 265 HG3 0.35 0.08 -0.05 -0.04 2.34 2.67 1mpyB1 VAL 266 H 0.36 0.59 0.34 -0.55 8.24 8.97 1mpyB1 VAL 266 HA 0.36 0.34 0.88 -0.75 4.13 4.95 1mpyB1 VAL 266 HB 0.50 -0.02 -0.14 -0.04 2.12 2.42 1mpyB1 VAL 266 HG13 0.14 -0.01 -0.05 -0.04 0.97 1.01 1mpyB1 VAL 266 HG23 0.18 -0.01 -0.03 -0.04 0.95 1.05 1mpyB1 PHE 267 H 0.22 0.45 0.34 -0.55 8.34 8.79 1mpyB1 PHE 267 HA 0.09 0.17 0.66 -0.75 4.62 4.78 1mpyB1 PHE 267 HB2 0.13 0.32 0.07 -0.04 3.15 3.64 1mpyB1 PHE 267 HB3 0.17 -0.10 -0.37 -0.04 3.06 2.72 1mpyB1 PHE 267 HD2 0.16 0.05 -0.25 -0.04 7.28 7.20 1mpyB1 PHE 267 HE2 0.19 -0.06 -0.24 -0.04 7.38 7.23 1mpyB1 PHE 267 HZ 0.25 0.00 -0.13 -0.04 7.32 7.40 1mpyB1 CYS 268 H 0.06 0.52 0.28 -0.55 8.50 8.81 1mpyB1 CYS 268 HA -0.70 0.21 0.95 -0.75 4.58 4.29 1mpyB1 CYS 268 HB2 -0.15 0.23 -0.06 -0.04 2.97 2.95 1mpyB1 CYS 268 HB3 -0.21 -0.06 -0.53 -0.04 2.97 2.12 1mpyB1 GLY 269 H -0.02 0.20 0.21 -0.55 8.43 8.27 1mpyB1 GLY 269 HA2 0.13 -0.01 0.47 -0.51 4.01 4.08 1mpyB1 GLY 269 HA3 0.07 0.01 0.37 -0.51 4.01 3.96 1mpyB1 GLY 270 H 0.22 0.00 0.04 -0.55 8.43 8.15 1mpyB1 GLY 270 HA2 0.15 0.30 0.64 -0.51 4.01 4.58 1mpyB1 GLY 270 HA3 0.21 -0.09 0.31 -0.51 4.01 3.93 1mpyB1 ASP 271 H 0.09 0.34 0.27 -0.55 8.40 8.56 1mpyB1 ASP 271 HA 0.15 0.11 0.75 -0.75 4.63 4.89 1mpyB1 ASP 271 HB2 0.04 -0.08 0.08 -0.04 2.71 2.72 1mpyB1 ASP 271 HB3 0.02 0.06 0.09 -0.04 2.70 2.82 1mpyB1 TYR 272 H 0.10 0.12 0.21 -0.55 8.29 8.16 1mpyB1 TYR 272 HA -0.03 0.27 0.96 -0.75 4.56 5.01 1mpyB1 TYR 272 HB2 -0.11 0.09 0.16 -0.04 3.06 3.17 1mpyB1 TYR 272 HB3 0.00 -0.06 0.03 -0.04 2.98 2.92 1mpyB1 TYR 272 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.09 1mpyB1 TYR 272 HE2 0.25 -0.02 -0.04 -0.04 6.85 7.00 1mpyB1 ASN 273 H -0.06 0.58 0.27 -0.55 8.53 8.77 1mpyB1 ASN 273 HA -0.63 0.07 0.58 -0.75 4.76 4.03 1mpyB1 ASN 273 HB2 -0.06 0.05 0.01 -0.04 2.88 2.84 1mpyB1 ASN 273 HB3 -0.07 0.06 -0.07 -0.04 2.79 2.67 1mpyB1 ASN 273 HD21 -0.05 0.15 -0.44 -0.04 7.03 6.65 1mpyB1 ASN 273 HD22 0.21 0.05 -0.52 -0.04 7.74 7.44 1mpyB1 TYR 274 H -0.65 0.21 0.19 -0.55 8.29 7.49 1mpyB1 TYR 274 HA -0.04 0.34 0.82 -0.75 4.56 4.93 1mpyB1 TYR 274 HB2 -0.12 -0.06 0.04 -0.04 3.06 2.88 1mpyB1 TYR 274 HB3 -0.05 -0.03 0.06 -0.04 2.98 2.93 1mpyB1 TYR 274 HD2 0.06 -0.01 -0.08 -0.04 7.15 7.07 1mpyB1 TYR 274 HE2 0.12 -0.02 -0.04 -0.04 6.85 6.87 1mpyB1 PRO 275 HA -1.55 0.11 0.35 -0.51 4.44 2.83 1mpyB1 PRO 275 HB2 -0.18 -0.03 0.03 -0.04 2.28 2.06 1mpyB1 PRO 275 HB3 -0.39 0.06 0.08 -0.04 2.02 1.73 1mpyB1 PRO 275 HG2 -0.11 0.03 0.07 -0.04 2.03 1.98 1mpyB1 PRO 275 HG3 -0.40 0.13 0.07 -0.04 2.03 1.79 1mpyB1 PRO 275 HD2 0.07 0.03 0.17 -0.04 3.68 3.90 1mpyB1 PRO 275 HD3 0.01 0.24 0.24 -0.04 3.65 4.10 1mpyB1 ASP 276 H 0.00 -0.03 -0.49 -0.55 8.40 7.33 1mpyB1 ASP 276 HA -0.00 0.17 0.52 -0.75 4.63 4.56 1mpyB1 ASP 276 HB2 0.03 -0.01 0.08 -0.04 2.71 2.77 1mpyB1 ASP 276 HB3 0.00 -0.02 0.01 -0.04 2.70 2.65 1mpyB1 HIS 277 H 0.21 0.52 -0.13 -0.55 8.41 8.46 1mpyB1 HIS 277 HA 0.03 -0.01 0.61 -0.75 4.63 4.51 1mpyB1 HIS 277 HB2 0.11 0.10 0.09 -0.04 3.26 3.51 1mpyB1 HIS 277 HB3 0.05 0.13 -0.03 -0.04 3.20 3.31 1mpyB1 HIS 277 HD2 0.10 -0.07 -0.09 -0.04 6.97 6.86 1mpyB1 HIS 277 HE1 -0.16 0.04 0.01 -0.04 7.75 7.60 1mpyB1 LYS 278 H 0.05 0.02 0.15 -0.55 8.42 8.08 1mpyB1 LYS 278 HA 0.08 0.12 0.48 -0.75 4.32 4.24 1mpyB1 LYS 278 HB2 0.02 -0.08 0.12 -0.04 1.87 1.88 1mpyB1 LYS 278 HB3 0.03 0.08 -0.03 -0.04 1.79 1.83 1mpyB1 LYS 278 HG2 0.03 0.01 0.03 -0.04 1.46 1.48 1mpyB1 LYS 278 HG3 0.02 0.03 0.02 -0.04 1.46 1.48 1mpyB1 LYS 278 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1mpyB1 LYS 278 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 1mpyB1 LYS 278 HE2 0.00 0.03 -0.01 -0.04 2.99 2.98 1mpyB1 LYS 278 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 1mpyB1 PRO 279 HA 0.11 0.24 0.33 -0.51 4.44 4.62 1mpyB1 PRO 279 HB2 0.08 -0.05 -0.32 -0.04 2.28 1.95 1mpyB1 PRO 279 HB3 0.12 0.08 -0.30 -0.04 2.02 1.88 1mpyB1 PRO 279 HG2 0.06 -0.05 -0.04 -0.04 2.03 1.95 1mpyB1 PRO 279 HG3 0.09 -0.03 -0.04 -0.04 2.03 2.01 1mpyB1 PRO 279 HD2 0.07 -0.01 0.18 -0.04 3.68 3.88 1mpyB1 PRO 279 HD3 0.12 0.24 0.16 -0.04 3.65 4.13 1mpyB1 VAL 280 H 0.07 0.50 0.33 -0.55 8.24 8.59 1mpyB1 VAL 280 HA 0.02 0.05 0.66 -0.75 4.13 4.10 1mpyB1 VAL 280 HB 0.05 0.03 0.15 -0.04 2.12 2.31 1mpyB1 VAL 280 HG13 0.03 -0.00 0.21 -0.04 0.97 1.16 1mpyB1 VAL 280 HG23 0.14 -0.03 -0.11 -0.04 0.95 0.91 1mpyB1 THR 281 H -0.05 0.16 0.18 -0.55 8.28 8.02 1mpyB1 THR 281 HA 0.08 0.26 1.05 -0.75 4.39 5.03 1mpyB1 THR 281 HB -0.07 -0.04 0.02 -0.04 4.32 4.19 1mpyB1 THR 281 HG23 -0.00 -0.02 -0.17 -0.04 1.22 0.99 1mpyB1 TRP 282 H 0.19 0.54 0.39 -0.55 7.97 8.54 1mpyB1 TRP 282 HA -0.03 0.15 0.80 -0.75 4.62 4.79 1mpyB1 TRP 282 HB2 -0.06 0.05 0.06 -0.04 3.23 3.24 1mpyB1 TRP 282 HB3 -0.05 -0.00 -0.02 -0.04 3.23 3.12 1mpyB1 TRP 282 HD1 -0.14 -0.02 -0.37 -0.04 7.22 6.65 1mpyB1 TRP 282 HE1 -0.21 0.03 -0.13 -0.04 10.20 9.85 1mpyB1 TRP 282 HE3 -0.02 -0.00 0.00 -0.04 7.59 7.52 1mpyB1 TRP 282 HZ2 0.06 0.12 -0.05 -0.04 7.44 7.53 1mpyB1 TRP 282 HZ3 0.03 -0.06 -0.11 -0.04 7.13 6.94 1mpyB1 TRP 282 HH2 0.21 0.02 -0.10 -0.04 7.19 7.29 1mpyB1 THR 283 H 0.10 0.17 0.12 -0.55 8.28 8.11 1mpyB1 THR 283 HA 0.07 0.38 1.22 -0.75 4.39 5.31 1mpyB1 THR 283 HB 0.02 -0.11 0.11 -0.04 4.32 4.30 1mpyB1 THR 283 HG23 -0.02 0.04 -0.15 -0.04 1.22 1.05 1mpyB1 THR 284 H 0.05 0.51 0.30 -0.55 8.28 8.60 1mpyB1 THR 284 HA 0.07 0.09 0.39 -0.75 4.39 4.19 1mpyB1 THR 284 HB 0.03 0.03 0.28 -0.04 4.32 4.63 1mpyB1 THR 284 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 1mpyB1 ASP 285 H 0.04 0.10 -0.19 -0.55 8.40 7.80 1mpyB1 ASP 285 HA 0.05 0.13 0.42 -0.75 4.63 4.47 1mpyB1 ASP 285 HB2 0.03 0.07 0.12 -0.04 2.71 2.88 1mpyB1 ASP 285 HB3 0.03 -0.01 0.08 -0.04 2.70 2.76 1mpyB1 GLN 286 H 0.11 0.38 -0.69 -0.55 8.47 7.72 1mpyB1 GLN 286 HA 0.12 0.20 0.80 -0.75 4.36 4.73 1mpyB1 GLN 286 HB2 0.28 0.04 0.08 -0.04 2.15 2.52 1mpyB1 GLN 286 HB3 0.38 -0.04 0.16 -0.04 2.02 2.48 1mpyB1 GLN 286 HG2 0.05 -0.10 -0.27 -0.04 2.40 2.04 1mpyB1 GLN 286 HG3 0.00 0.02 -0.02 -0.04 2.39 2.35 1mpyB1 GLN 286 HE21 0.04 0.03 0.00 -0.04 6.97 7.01 1mpyB1 GLN 286 HE22 0.05 0.03 -0.22 -0.04 7.69 7.51 1mpyB1 LEU 287 H 0.08 0.44 -0.27 -0.55 8.37 8.08 1mpyB1 LEU 287 HA 0.04 0.05 0.30 -0.75 4.35 3.98 1mpyB1 LEU 287 HB2 0.06 0.29 0.18 -0.04 1.64 2.13 1mpyB1 LEU 287 HB3 0.05 -0.02 -0.06 -0.04 1.64 1.57 1mpyB1 LEU 287 HG 0.07 0.02 -0.01 -0.04 1.64 1.68 1mpyB1 LEU 287 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.83 1mpyB1 LEU 287 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 1mpyB1 GLY 288 H 0.05 0.16 -0.28 -0.55 8.43 7.82 1mpyB1 GLY 288 HA2 0.02 -0.01 -0.04 -0.51 4.01 3.47 1mpyB1 GLY 288 HA3 0.06 0.28 -0.13 -0.51 4.01 3.70 1mpyB1 LYS 289 H 0.08 0.12 -0.29 -0.55 8.42 7.78 1mpyB1 LYS 289 HA 0.02 0.19 0.10 -0.75 4.32 3.88 1mpyB1 LYS 289 HB2 0.13 0.01 0.09 -0.04 1.87 2.06 1mpyB1 LYS 289 HB3 0.38 0.04 0.04 -0.04 1.79 2.21 1mpyB1 LYS 289 HG2 0.41 -0.04 -0.15 -0.04 1.46 1.64 1mpyB1 LYS 289 HG3 0.03 0.15 0.06 -0.04 1.46 1.65 1mpyB1 LYS 289 HD2 0.12 0.01 0.01 -0.04 1.69 1.78 1mpyB1 LYS 289 HD3 0.40 -0.04 -0.02 -0.04 1.68 1.97 1mpyB1 LYS 289 HE2 0.12 -0.02 -0.01 -0.04 2.99 3.04 1mpyB1 LYS 289 HE3 0.47 -0.00 -0.03 -0.04 2.99 3.38 1mpyB1 ALA 290 H -0.05 0.68 -0.21 -0.55 8.40 8.28 1mpyB1 ALA 290 HA -1.78 -0.04 0.25 -0.75 4.34 2.03 1mpyB1 ALA 290 HB3 -0.19 0.01 -0.01 -0.04 1.41 1.18 1mpyB1 ILE 291 H -0.40 0.43 -0.49 -0.55 8.25 7.25 1mpyB1 ILE 291 HA -0.56 0.08 0.75 -0.75 4.18 3.70 1mpyB1 ILE 291 HB -1.07 0.06 0.09 -0.04 1.89 0.92 1mpyB1 ILE 291 HG12 -0.36 0.17 -0.07 -0.04 1.49 1.19 1mpyB1 ILE 291 HG13 -0.68 -0.04 -0.10 -0.04 1.21 0.36 1mpyB1 ILE 291 HG23 -1.94 -0.02 -0.12 -0.04 0.93 -1.18 1mpyB1 ILE 291 HD13 -0.18 -0.00 -0.20 -0.04 0.88 0.46 1mpyB1 PHE 292 H -0.35 0.72 0.12 -0.55 8.34 8.28 1mpyB1 PHE 292 HA -0.06 0.19 0.94 -0.75 4.62 4.93 1mpyB1 PHE 292 HB2 -0.06 0.11 0.23 -0.04 3.15 3.39 1mpyB1 PHE 292 HB3 -0.03 -0.13 0.09 -0.04 3.06 2.95 1mpyB1 PHE 292 HD2 -0.10 0.21 0.08 -0.04 7.28 7.43 1mpyB1 PHE 292 HE2 -0.13 -0.11 0.01 -0.04 7.38 7.10 1mpyB1 PHE 292 HZ 0.09 0.03 -0.04 -0.04 7.32 7.35 1mpyB1 TYR 293 H 0.05 0.44 0.17 -0.55 8.29 8.40 1mpyB1 TYR 293 HA -0.04 0.06 0.34 -0.75 4.56 4.17 1mpyB1 TYR 293 HB2 -0.15 0.02 -0.47 -0.04 3.06 2.41 1mpyB1 TYR 293 HB3 -0.39 -0.01 -0.02 -0.04 2.98 2.52 1mpyB1 TYR 293 HD2 -0.13 -0.04 -0.12 -0.04 7.15 6.82 1mpyB1 TYR 293 HE2 0.20 -0.02 -0.05 -0.04 6.85 6.93 1mpyB1 HIS 294 H -0.05 0.10 -0.02 -0.55 8.41 7.89 1mpyB1 HIS 294 HA -0.06 0.15 0.49 -0.75 4.63 4.46 1mpyB1 HIS 294 HB2 0.07 -0.04 0.07 -0.04 3.26 3.32 1mpyB1 HIS 294 HB3 0.04 0.04 0.03 -0.04 3.20 3.27 1mpyB1 HIS 294 HD2 0.08 -0.02 0.09 -0.04 6.97 7.07 1mpyB1 HIS 294 HE1 0.15 0.04 -0.06 -0.04 7.75 7.83 1mpyB1 ASP 295 H 0.13 0.05 -0.20 -0.55 8.40 7.83 1mpyB1 ASP 295 HA 0.05 0.21 0.80 -0.75 4.63 4.94 1mpyB1 ASP 295 HB2 0.06 0.02 0.03 -0.04 2.71 2.79 1mpyB1 ASP 295 HB3 0.03 -0.00 0.03 -0.04 2.70 2.71 1mpyB1 ARG 296 H 0.08 0.55 -0.06 -0.55 8.46 8.49 1mpyB1 ARG 296 HA 0.06 0.03 -0.04 -0.75 4.34 3.64 1mpyB1 ARG 296 HB2 0.03 0.17 -0.18 -0.04 1.90 1.88 1mpyB1 ARG 296 HB3 0.04 -0.14 0.15 -0.04 1.80 1.82 1mpyB1 ARG 296 HG2 -0.00 -0.10 -0.01 -0.04 1.67 1.52 1mpyB1 ARG 296 HG3 -0.03 0.15 -0.01 -0.04 1.67 1.75 1mpyB1 ARG 296 HD2 -0.10 0.05 -0.06 -0.04 3.22 3.07 1mpyB1 ARG 296 HD3 -0.01 -0.02 -0.63 -0.04 3.22 2.53 1mpyB1 ILE 297 H 0.12 0.18 -0.40 -0.55 8.25 7.60 1mpyB1 ILE 297 HA 0.08 0.09 0.72 -0.75 4.18 4.32 1mpyB1 ILE 297 HB 0.07 -0.04 0.07 -0.04 1.89 1.95 1mpyB1 ILE 297 HG12 0.04 -0.04 -0.17 -0.04 1.49 1.29 1mpyB1 ILE 297 HG13 0.05 -0.01 -0.56 -0.04 1.21 0.64 1mpyB1 ILE 297 HG23 0.05 0.11 -0.17 -0.04 0.93 0.87 1mpyB1 ILE 297 HD13 0.03 0.00 -0.08 -0.04 0.88 0.79 1mpyB1 LEU 298 H 0.12 0.14 0.08 -0.55 8.37 8.17 1mpyB1 LEU 298 HA 0.42 0.16 0.82 -0.75 4.35 5.00 1mpyB1 LEU 298 HB2 0.16 -0.02 0.04 -0.04 1.64 1.78 1mpyB1 LEU 298 HB3 0.29 0.10 -0.16 -0.04 1.64 1.83 1mpyB1 LEU 298 HG 0.03 -0.10 -0.28 -0.04 1.64 1.25 1mpyB1 LEU 298 HD13 0.18 0.01 -0.14 -0.04 0.93 0.94 1mpyB1 LEU 298 HD23 -0.41 0.03 -0.07 -0.04 0.89 0.40 1mpyB1 ASN 299 H 0.43 0.17 0.12 -0.55 8.53 8.70 1mpyB1 ASN 299 HA 0.05 0.10 0.51 -0.75 4.76 4.67 1mpyB1 ASN 299 HB2 -0.31 0.09 0.10 -0.04 2.88 2.72 1mpyB1 ASN 299 HB3 0.31 -0.04 0.13 -0.04 2.79 3.15 1mpyB1 ASN 299 HD21 0.08 0.19 0.05 -0.04 7.03 7.31 1mpyB1 ASN 299 HD22 -0.05 -0.00 0.01 -0.04 7.74 7.66 1mpyB1 GLU 300 H 0.11 0.21 0.19 -0.55 8.60 8.58 1mpyB1 GLU 300 HA 0.16 0.09 0.36 -0.75 4.29 4.15 1mpyB1 GLU 300 HB2 0.09 0.05 0.02 -0.04 2.09 2.20 1mpyB1 GLU 300 HB3 0.09 0.06 0.15 -0.04 1.99 2.25 1mpyB1 GLU 300 HG2 0.08 0.01 0.16 -0.04 2.34 2.55 1mpyB1 GLU 300 HG3 0.10 -0.24 0.11 -0.04 2.34 2.27 1mpyB1 ARG 301 H 0.15 0.11 -0.18 -0.55 8.46 8.00 1mpyB1 ARG 301 HA 0.11 0.05 0.48 -0.75 4.34 4.23 1mpyB1 ARG 301 HB2 0.16 0.06 -0.00 -0.04 1.90 2.08 1mpyB1 ARG 301 HB3 0.12 0.06 0.09 -0.04 1.80 2.03 1mpyB1 ARG 301 HG2 0.06 0.02 -0.03 -0.04 1.67 1.68 1mpyB1 ARG 301 HG3 0.08 -0.09 0.03 -0.04 1.67 1.65 1mpyB1 ARG 301 HD2 0.02 0.04 -0.00 -0.04 3.22 3.24 1mpyB1 ARG 301 HD3 0.03 0.01 -0.00 -0.04 3.22 3.21 1mpyB1 PHE 302 H 0.40 0.35 -0.52 -0.55 8.34 8.02 1mpyB1 PHE 302 HA 0.27 0.09 0.35 -0.75 4.62 4.57 1mpyB1 PHE 302 HB2 0.57 -0.06 0.04 -0.04 3.15 3.66 1mpyB1 PHE 302 HB3 0.38 0.29 0.15 -0.04 3.06 3.84 1mpyB1 PHE 302 HD2 0.41 -0.00 -0.10 -0.04 7.28 7.55 1mpyB1 PHE 302 HE2 0.06 -0.02 -0.13 -0.04 7.38 7.25 1mpyB1 PHE 302 HZ -0.03 -0.02 -0.13 -0.04 7.32 7.10 1mpyB1 MET 303 H 0.27 0.21 -0.17 -0.55 8.47 8.24 1mpyB1 MET 303 HA -0.24 0.18 0.64 -0.75 4.52 4.34 1mpyB1 MET 303 HB2 0.24 0.01 0.05 -0.04 2.15 2.41 1mpyB1 MET 303 HB3 0.15 0.02 -0.10 -0.04 2.03 2.06 1mpyB1 MET 303 HG2 0.27 -0.05 -0.13 -0.04 2.63 2.69 1mpyB1 MET 303 HG3 0.30 -0.05 -0.05 -0.04 2.56 2.71 1mpyB1 MET 303 HE3 0.15 -0.02 -0.06 -0.04 2.10 2.13 1mpyB1 THR 304 H 0.09 0.09 -0.14 -0.55 8.28 7.77 1mpyB1 THR 304 HA 0.08 0.12 0.60 -0.75 4.39 4.44 1mpyB1 THR 304 HB 0.05 -0.02 -0.04 -0.04 4.32 4.27 1mpyB1 THR 304 HG23 0.09 0.01 -0.00 -0.04 1.22 1.27 1mpyB1 VAL 305 H 0.01 0.28 -0.00 -0.55 8.24 7.98 1mpyB1 VAL 305 HA -0.03 0.02 0.62 -0.75 4.13 3.98 1mpyB1 VAL 305 HB 0.06 0.10 0.15 -0.04 2.12 2.39 1mpyB1 VAL 305 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 1mpyB1 VAL 305 HG23 0.01 -0.05 0.05 -0.04 0.95 0.91 1mpyB1 LEU 306 H -0.08 0.16 0.24 -0.55 8.37 8.14 1mpyB1 LEU 306 HA -0.26 0.25 0.79 -0.75 4.35 4.38 1mpyB1 LEU 306 HB2 -0.13 -0.01 -0.02 -0.04 1.64 1.44 1mpyB1 LEU 306 HB3 -0.16 -0.11 0.08 -0.04 1.64 1.41 1mpyB1 LEU 306 HG -0.44 -0.11 -0.18 -0.04 1.64 0.86 1mpyB1 LEU 306 HD13 -0.66 0.00 -0.39 -0.04 0.93 -0.16 1mpyB1 LEU 306 HD23 -0.39 0.02 -0.10 -0.04 0.89 0.37 1mpyB1 THR 307 H -0.12 0.38 0.16 -0.55 8.28 8.15 1mpyB1 THR 307 HA -0.05 0.19 0.48 -0.75 4.39 4.26 1mpyB1 THR 307 HB -0.04 0.23 -0.24 -0.04 4.32 4.23 1mpyB1 THR 307 HG23 -0.08 -0.03 -0.03 -0.04 1.22 1.03