============================================================================= 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 0.900 100.443 20.379 10.930 -99.200 -91.000 HIS 24 0.900 83.359 30.278 9.994 -99.200 -91.000 TYR 25 0.840 87.651 28.104 11.223 -99.200 -91.000 TYR 43 0.840 97.346 22.144 19.267 -99.200 -91.000 TRP 47 1.040 82.949 13.041 10.296 -99.200 -91.000 TRP6 47 1.020 82.762 10.770 9.717 -99.200 -91.000 PHE 53 1.000 97.904 18.966 15.507 -99.200 -91.000 PHE 67 1.000 102.725 25.975 11.258 -99.200 -91.000 PHE 70 1.000 101.879 19.735 1.695 -99.200 -91.000 TYR 88 0.840 115.655 22.760 -5.403 -99.200 -91.000 PHE 109 1.000 109.463 23.144 2.453 -99.200 -91.000 HIS 115 0.900 102.091 31.408 -0.360 -99.200 -91.000 HIS 116 0.900 107.426 30.935 6.325 -99.200 -91.000 PHE 117 1.000 103.767 25.538 1.150 -99.200 -91.000 TYR 120 0.840 102.623 16.208 10.029 -99.200 -91.000 TYR 125 0.840 95.545 5.705 13.971 -99.200 -91.000 TRP 129 1.040 84.880 13.072 17.635 -99.200 -91.000 TRP6 129 1.020 82.535 13.272 17.313 -99.200 -91.000 TRP 139 1.040 75.885 8.451 8.955 -99.200 -91.000 TRP6 139 1.020 74.237 9.293 10.442 -99.200 -91.000 PHE 151 1.000 93.928 21.289 5.574 -99.200 -91.000 HIS 153 0.900 91.298 22.195 -1.992 -99.200 -91.000 TYR 157 0.840 95.011 34.598 -5.705 -99.200 -91.000 TYR 165 0.840 105.750 22.739 -12.417 -99.200 -91.000 PHE 168 1.000 105.092 22.824 -2.885 -99.200 -91.000 PHE 174 1.000 102.832 18.381 -3.355 -99.200 -91.000 TYR 175 0.840 99.740 13.677 -10.056 -99.200 -91.000 PHE 191 1.000 94.181 24.930 -9.560 -99.200 -91.000 HIS 199 0.900 92.960 21.981 -5.872 -99.200 -91.000 PHE 203 1.000 101.973 26.920 -4.439 -99.200 -91.000 HIS 205 0.900 102.037 36.416 -11.120 -99.200 -91.000 HIS 206 0.900 98.263 38.863 -5.025 -99.200 -91.000 HIS 213 0.900 91.137 32.848 -3.277 -99.200 -91.000 HIS 214 0.900 90.251 28.400 -1.832 -99.200 -91.000 PHE 217 1.000 88.418 22.815 6.987 -99.200 -91.000 HIS 218 0.900 85.672 15.967 -0.321 -99.200 -91.000 TRP 222 1.040 74.101 19.905 -6.332 -99.200 -91.000 TRP6 222 1.020 75.390 21.884 -6.345 -99.200 -91.000 HIS 246 0.900 85.973 26.538 -8.062 -99.200 -91.000 HIS 250 0.900 85.352 19.956 -15.193 -99.200 -91.000 TYR 255 0.840 85.830 29.748 -3.341 -99.200 -91.000 PHE 256 1.000 82.048 28.703 4.505 -99.200 -91.000 PHE 257 1.000 84.971 36.134 2.595 -99.200 -91.000 PHE 267 1.000 86.585 20.047 -2.769 -99.200 -91.000 TYR 272 0.840 89.380 9.279 -11.821 -99.200 -91.000 TYR 274 0.840 94.652 6.766 -10.557 -99.200 -91.000 HIS 277 0.900 94.636 10.612 -15.393 -99.200 -91.000 TRP 282 1.040 90.161 24.720 -17.251 -99.200 -91.000 TRP6 282 1.020 88.097 25.434 -18.177 -99.200 -91.000 PHE 292 1.000 83.777 32.409 -9.614 -99.200 -91.000 TYR 293 0.840 81.157 23.944 -16.512 -99.200 -91.000 HIS 294 0.900 77.000 25.475 -12.907 -99.200 -91.000 PHE 302 1.000 89.029 33.833 -8.085 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mpyA1 MET 1 HA -0.14 0.08 0.17 -0.75 4.52 3.87 1mpyA1 MET 1 HB2 -0.09 0.00 -0.03 -0.04 2.15 2.00 1mpyA1 MET 1 HB3 -0.04 -0.05 0.00 -0.04 2.03 1.90 1mpyA1 MET 1 HG2 -0.06 -0.13 0.04 -0.04 2.63 2.44 1mpyA1 MET 1 HG3 -0.09 0.12 -0.19 -0.04 2.56 2.36 1mpyA1 MET 1 HE3 -0.06 -0.01 0.08 -0.04 2.10 2.07 1mpyA1 ASN 2 H -0.07 0.70 0.26 -0.55 8.53 8.87 1mpyA1 ASN 2 HA -0.03 -0.01 0.45 -0.75 4.76 4.41 1mpyA1 ASN 2 HB2 -0.05 0.33 0.32 -0.04 2.88 3.44 1mpyA1 ASN 2 HB3 -0.04 -0.04 -0.10 -0.04 2.79 2.57 1mpyA1 ASN 2 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.95 1mpyA1 ASN 2 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66 1mpyA1 LYS 3 H -0.08 0.16 -0.20 -0.55 8.42 7.74 1mpyA1 LYS 3 HA -0.05 0.19 0.79 -0.75 4.32 4.50 1mpyA1 LYS 3 HB2 -0.07 0.09 -0.20 -0.04 1.87 1.64 1mpyA1 LYS 3 HB3 -0.07 -0.04 0.07 -0.04 1.79 1.71 1mpyA1 LYS 3 HG2 -0.05 -0.09 0.04 -0.04 1.46 1.32 1mpyA1 LYS 3 HG3 -0.05 0.04 -0.16 -0.04 1.46 1.25 1mpyA1 LYS 3 HD2 -0.07 0.02 -0.17 -0.04 1.69 1.43 1mpyA1 LYS 3 HD3 -0.08 0.23 -0.02 -0.04 1.68 1.77 1mpyA1 LYS 3 HE2 -0.05 -0.13 0.01 -0.04 2.99 2.79 1mpyA1 LYS 3 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.89 1mpyA1 GLY 4 H -0.07 0.36 -0.31 -0.55 8.43 7.86 1mpyA1 GLY 4 HA2 -0.05 -0.00 0.30 -0.51 4.01 3.74 1mpyA1 GLY 4 HA3 -0.05 0.10 0.66 -0.51 4.01 4.21 1mpyA1 VAL 5 H -0.13 0.20 -0.30 -0.55 8.24 7.46 1mpyA1 VAL 5 HA -0.12 -0.03 0.50 -0.75 4.13 3.73 1mpyA1 VAL 5 HB -0.36 0.15 0.14 -0.04 2.12 2.01 1mpyA1 VAL 5 HG13 -0.38 -0.03 -0.18 -0.04 0.97 0.33 1mpyA1 VAL 5 HG23 -0.13 -0.01 -0.02 -0.04 0.95 0.75 1mpyA1 MET 6 H -0.10 0.44 0.47 -0.55 8.47 8.73 1mpyA1 MET 6 HA -0.10 0.16 0.83 -0.75 4.52 4.65 1mpyA1 MET 6 HB2 -0.06 0.03 0.14 -0.04 2.15 2.22 1mpyA1 MET 6 HB3 -0.05 -0.06 0.03 -0.04 2.03 1.91 1mpyA1 MET 6 HG2 -0.05 -0.00 -0.01 -0.04 2.63 2.52 1mpyA1 MET 6 HG3 -0.07 0.05 0.13 -0.04 2.56 2.63 1mpyA1 MET 6 HE3 -0.05 0.03 -0.18 -0.04 2.10 1.86 1mpyA1 ARG 7 H -0.01 0.34 0.29 -0.55 8.46 8.53 1mpyA1 ARG 7 HA 0.01 0.06 0.42 -0.75 4.34 4.08 1mpyA1 ARG 7 HB2 -0.02 0.03 0.24 -0.04 1.90 2.11 1mpyA1 ARG 7 HB3 -0.03 0.07 -0.32 -0.04 1.80 1.48 1mpyA1 ARG 7 HG2 0.02 0.30 -0.20 -0.04 1.67 1.75 1mpyA1 ARG 7 HG3 -0.01 -0.04 -0.05 -0.04 1.67 1.52 1mpyA1 ARG 7 HD2 -0.00 -0.13 0.04 -0.04 3.22 3.08 1mpyA1 ARG 7 HD3 0.03 -0.02 -0.28 -0.04 3.22 2.91 1mpyA1 PRO 8 HA 0.12 0.04 0.68 -0.51 4.44 4.77 1mpyA1 PRO 8 HB2 -0.32 0.07 0.08 -0.04 2.28 2.07 1mpyA1 PRO 8 HB3 -0.05 -0.00 0.07 -0.04 2.02 2.00 1mpyA1 PRO 8 HG2 -0.05 0.24 0.28 -0.04 2.03 2.45 1mpyA1 PRO 8 HG3 0.40 0.00 0.13 -0.04 2.03 2.53 1mpyA1 PRO 8 HD2 -0.05 0.19 0.32 -0.04 3.68 4.10 1mpyA1 PRO 8 HD3 0.08 0.01 0.30 -0.04 3.65 4.00 1mpyA1 GLY 9 H 0.09 0.32 0.49 -0.55 8.43 8.79 1mpyA1 GLY 9 HA2 0.19 0.11 0.67 -0.51 4.01 4.46 1mpyA1 GLY 9 HA3 0.32 -0.07 0.22 -0.51 4.01 3.97 1mpyA1 HIS 10 H 0.00 0.42 0.21 -0.55 8.41 8.49 1mpyA1 HIS 10 HA -0.05 0.28 0.52 -0.75 4.63 4.62 1mpyA1 HIS 10 HB2 0.10 -0.04 -0.10 -0.04 3.26 3.18 1mpyA1 HIS 10 HB3 -0.05 0.25 -0.14 -0.04 3.20 3.21 1mpyA1 HIS 10 HD2 0.27 -0.01 -0.50 -0.04 6.97 6.68 1mpyA1 HIS 10 HE1 -0.64 0.02 -0.25 -0.04 7.75 6.84 1mpyA1 VAL 11 H -0.13 0.60 0.31 -0.55 8.24 8.47 1mpyA1 VAL 11 HA -0.05 0.21 0.92 -0.75 4.13 4.45 1mpyA1 VAL 11 HB -0.20 0.04 -0.09 -0.04 2.12 1.83 1mpyA1 VAL 11 HG13 -0.56 -0.00 -0.01 -0.04 0.97 0.35 1mpyA1 VAL 11 HG23 -0.14 0.00 -0.08 -0.04 0.95 0.70 1mpyA1 GLN 12 H -0.50 0.53 0.31 -0.55 8.47 8.26 1mpyA1 GLN 12 HA -0.35 0.35 1.14 -0.75 4.36 4.75 1mpyA1 GLN 12 HB2 -0.79 -0.03 -0.00 -0.04 2.15 1.29 1mpyA1 GLN 12 HB3 -1.21 -0.12 0.17 -0.04 2.02 0.81 1mpyA1 GLN 12 HG2 -0.36 -0.00 -0.25 -0.04 2.40 1.75 1mpyA1 GLN 12 HG3 -0.35 0.16 -0.07 -0.04 2.39 2.08 1mpyA1 GLN 12 HE21 -0.00 0.00 -0.12 -0.04 6.97 6.81 1mpyA1 GLN 12 HE22 -0.22 -0.02 -0.15 -0.04 7.69 7.27 1mpyA1 LEU 13 H -0.27 0.43 0.31 -0.55 8.37 8.30 1mpyA1 LEU 13 HA -0.18 0.22 1.15 -0.75 4.35 4.79 1mpyA1 LEU 13 HB2 -0.21 -0.07 0.03 -0.04 1.64 1.35 1mpyA1 LEU 13 HB3 -0.12 0.06 0.03 -0.04 1.64 1.58 1mpyA1 LEU 13 HG -0.19 -0.01 -0.20 -0.04 1.64 1.20 1mpyA1 LEU 13 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.72 1mpyA1 LEU 13 HD23 -0.10 0.01 -0.16 -0.04 0.89 0.59 1mpyA1 ARG 14 H -0.11 0.81 0.41 -0.55 8.46 9.01 1mpyA1 ARG 14 HA -0.11 0.24 0.91 -0.75 4.34 4.63 1mpyA1 ARG 14 HB2 -0.07 -0.08 0.12 -0.04 1.90 1.82 1mpyA1 ARG 14 HB3 -0.07 0.11 0.01 -0.04 1.80 1.81 1mpyA1 ARG 14 HG2 -0.09 -0.02 -0.14 -0.04 1.67 1.37 1mpyA1 ARG 14 HG3 -0.11 -0.07 -0.25 -0.04 1.67 1.21 1mpyA1 ARG 14 HD2 -0.06 -0.07 -0.10 -0.04 3.22 2.96 1mpyA1 ARG 14 HD3 -0.06 -0.05 -0.16 -0.04 3.22 2.91 1mpyA1 VAL 15 H -0.07 0.73 0.41 -0.55 8.24 8.76 1mpyA1 VAL 15 HA -0.04 0.13 0.96 -0.75 4.13 4.43 1mpyA1 VAL 15 HB -0.01 -0.09 -0.02 -0.04 2.12 1.97 1mpyA1 VAL 15 HG13 -0.03 0.01 -0.24 -0.04 0.97 0.67 1mpyA1 VAL 15 HG23 -0.05 0.02 -0.30 -0.04 0.95 0.58 1mpyA1 LEU 16 H -0.03 0.12 0.13 -0.55 8.37 8.05 1mpyA1 LEU 16 HA -0.03 0.28 0.48 -0.75 4.35 4.32 1mpyA1 LEU 16 HB2 -0.03 -0.05 0.16 -0.04 1.64 1.67 1mpyA1 LEU 16 HB3 -0.03 0.00 -0.01 -0.04 1.64 1.57 1mpyA1 LEU 16 HG -0.03 0.02 0.00 -0.04 1.64 1.59 1mpyA1 LEU 16 HD13 -0.04 0.06 -0.17 -0.04 0.93 0.74 1mpyA1 LEU 16 HD23 -0.04 0.01 0.07 -0.04 0.89 0.90 1mpyA1 ASP 17 H -0.02 0.08 -0.12 -0.55 8.40 7.80 1mpyA1 ASP 17 HA -0.02 0.22 0.86 -0.75 4.63 4.93 1mpyA1 ASP 17 HB2 -0.02 0.16 -0.16 -0.04 2.71 2.66 1mpyA1 ASP 17 HB3 -0.01 -0.06 0.07 -0.04 2.70 2.66 1mpyA1 MET 18 H -0.02 0.28 0.10 -0.55 8.47 8.28 1mpyA1 MET 18 HA -0.01 0.08 0.41 -0.75 4.52 4.25 1mpyA1 MET 18 HB2 -0.03 0.07 0.07 -0.04 2.15 2.22 1mpyA1 MET 18 HB3 -0.02 0.02 0.08 -0.04 2.03 2.07 1mpyA1 MET 18 HG2 -0.04 0.13 -0.03 -0.04 2.63 2.66 1mpyA1 MET 18 HG3 -0.02 -0.02 -0.14 -0.04 2.56 2.35 1mpyA1 MET 18 HE3 -0.09 0.08 -0.24 -0.04 2.10 1.81 1mpyA1 SER 19 H -0.01 0.12 -0.02 -0.55 8.46 8.00 1mpyA1 SER 19 HA 0.00 0.13 0.37 -0.75 4.49 4.24 1mpyA1 SER 19 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.95 1mpyA1 SER 19 HB3 0.00 0.08 -0.05 -0.04 3.93 3.93 1mpyA1 LYS 20 H 0.01 0.03 -0.29 -0.55 8.42 7.61 1mpyA1 LYS 20 HA 0.02 0.14 0.45 -0.75 4.32 4.18 1mpyA1 LYS 20 HB2 0.00 -0.05 0.07 -0.04 1.87 1.86 1mpyA1 LYS 20 HB3 0.01 0.03 -0.03 -0.04 1.79 1.75 1mpyA1 LYS 20 HG2 0.01 0.07 0.03 -0.04 1.46 1.52 1mpyA1 LYS 20 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.36 1mpyA1 LYS 20 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.61 1mpyA1 LYS 20 HD3 -0.01 0.05 0.02 -0.04 1.68 1.71 1mpyA1 LYS 20 HE2 -0.00 0.05 0.01 -0.04 2.99 3.01 1mpyA1 LYS 20 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1mpyA1 ALA 21 H 0.03 0.55 -0.06 -0.55 8.40 8.37 1mpyA1 ALA 21 HA 0.12 -0.04 0.40 -0.75 4.34 4.07 1mpyA1 ALA 21 HB3 0.08 0.01 0.09 -0.04 1.41 1.55 1mpyA1 LEU 22 H 0.05 0.61 -0.30 -0.55 8.37 8.18 1mpyA1 LEU 22 HA 0.10 -0.03 0.31 -0.75 4.35 3.98 1mpyA1 LEU 22 HB2 0.02 0.21 0.14 -0.04 1.64 1.97 1mpyA1 LEU 22 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.57 1mpyA1 LEU 22 HG 0.01 0.01 -0.01 -0.04 1.64 1.60 1mpyA1 LEU 22 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 1mpyA1 LEU 22 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.78 1mpyA1 GLU 23 H 0.05 0.41 -0.24 -0.55 8.60 8.27 1mpyA1 GLU 23 HA 0.01 0.01 0.50 -0.75 4.29 4.06 1mpyA1 GLU 23 HB2 0.03 0.15 0.20 -0.04 2.09 2.43 1mpyA1 GLU 23 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 1mpyA1 GLU 23 HG2 0.01 -0.04 0.06 -0.04 2.34 2.32 1mpyA1 GLU 23 HG3 0.02 0.21 0.12 -0.04 2.34 2.64 1mpyA1 HIS 24 H 0.11 0.46 -0.07 -0.55 8.41 8.36 1mpyA1 HIS 24 HA -0.09 0.06 0.54 -0.75 4.63 4.39 1mpyA1 HIS 24 HB2 -0.11 0.02 0.16 -0.04 3.26 3.30 1mpyA1 HIS 24 HB3 -0.25 0.09 0.24 -0.04 3.20 3.23 1mpyA1 HIS 24 HD2 -1.75 -0.01 -0.18 -0.04 6.97 4.99 1mpyA1 HIS 24 HE1 0.26 0.09 -0.15 -0.04 7.75 7.91 1mpyA1 TYR 25 H 0.13 0.57 -0.01 -0.55 8.29 8.44 1mpyA1 TYR 25 HA -0.13 0.03 0.35 -0.75 4.56 4.07 1mpyA1 TYR 25 HB2 -0.02 0.08 0.01 -0.04 3.06 3.09 1mpyA1 TYR 25 HB3 -0.09 -0.02 -0.08 -0.04 2.98 2.75 1mpyA1 TYR 25 HD2 -0.08 0.14 -0.04 -0.04 7.15 7.13 1mpyA1 TYR 25 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.74 1mpyA1 VAL 26 H 0.03 0.57 -0.09 -0.55 8.24 8.20 1mpyA1 VAL 26 HA -0.04 0.24 0.92 -0.75 4.13 4.49 1mpyA1 VAL 26 HB -0.04 0.11 0.13 -0.04 2.12 2.28 1mpyA1 VAL 26 HG13 0.01 0.01 -0.03 -0.04 0.97 0.93 1mpyA1 VAL 26 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.91 1mpyA1 GLU 27 H -0.04 0.29 0.04 -0.55 8.60 8.34 1mpyA1 GLU 27 HA -0.05 0.08 0.43 -0.75 4.29 4.00 1mpyA1 GLU 27 HB2 -0.04 0.32 0.26 -0.04 2.09 2.59 1mpyA1 GLU 27 HB3 -0.04 -0.04 0.02 -0.04 1.99 1.89 1mpyA1 GLU 27 HG2 -0.02 -0.05 0.14 -0.04 2.34 2.38 1mpyA1 GLU 27 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.34 1mpyA1 LEU 28 H -0.13 0.40 0.12 -0.55 8.37 8.21 1mpyA1 LEU 28 HA -0.12 0.05 0.58 -0.75 4.35 4.10 1mpyA1 LEU 28 HB2 -0.17 -0.00 0.19 -0.04 1.64 1.61 1mpyA1 LEU 28 HB3 -0.42 0.16 0.18 -0.04 1.64 1.52 1mpyA1 LEU 28 HG -0.12 0.02 -0.04 -0.04 1.64 1.46 1mpyA1 LEU 28 HD13 -0.28 -0.02 -0.14 -0.04 0.93 0.46 1mpyA1 LEU 28 HD23 -0.15 -0.02 -0.09 -0.04 0.89 0.59 1mpyA1 LEU 29 H -0.21 0.40 -0.11 -0.55 8.37 7.90 1mpyA1 LEU 29 HA -0.11 0.08 0.53 -0.75 4.35 4.10 1mpyA1 LEU 29 HB2 -0.24 0.04 0.11 -0.04 1.64 1.51 1mpyA1 LEU 29 HB3 -0.20 -0.01 -0.04 -0.04 1.64 1.36 1mpyA1 LEU 29 HG -0.08 -0.02 -0.04 -0.04 1.64 1.46 1mpyA1 LEU 29 HD13 -0.10 -0.00 -0.21 -0.04 0.93 0.57 1mpyA1 LEU 29 HD23 -0.43 -0.02 -0.10 -0.04 0.89 0.30 1mpyA1 GLY 30 H -0.09 0.21 -0.56 -0.55 8.43 7.45 1mpyA1 GLY 30 HA2 -0.08 0.11 0.27 -0.51 4.01 3.80 1mpyA1 GLY 30 HA3 -0.04 -0.01 0.61 -0.51 4.01 4.07 1mpyA1 LEU 31 H -0.07 0.36 0.00 -0.55 8.37 8.11 1mpyA1 LEU 31 HA -0.04 0.14 0.58 -0.75 4.35 4.27 1mpyA1 LEU 31 HB2 -0.04 0.27 -0.02 -0.04 1.64 1.81 1mpyA1 LEU 31 HB3 -0.03 -0.11 -0.25 -0.04 1.64 1.22 1mpyA1 LEU 31 HG 0.03 -0.05 -0.34 -0.04 1.64 1.24 1mpyA1 LEU 31 HD13 -0.14 0.01 -0.22 -0.04 0.93 0.54 1mpyA1 LEU 31 HD23 -0.12 -0.03 -0.16 -0.04 0.89 0.55 1mpyA1 ILE 32 H -0.09 0.77 0.35 -0.55 8.25 8.73 1mpyA1 ILE 32 HA -0.20 0.14 0.84 -0.75 4.18 4.20 1mpyA1 ILE 32 HB -0.24 -0.01 0.10 -0.04 1.89 1.69 1mpyA1 ILE 32 HG12 -2.03 -0.03 -0.05 -0.04 1.49 -0.66 1mpyA1 ILE 32 HG13 -0.73 0.06 -0.15 -0.04 1.21 0.34 1mpyA1 ILE 32 HG23 -0.22 0.01 -0.19 -0.04 0.93 0.48 1mpyA1 ILE 32 HD13 -0.44 0.01 -0.01 -0.04 0.88 0.40 1mpyA1 GLU 33 H -0.05 0.17 0.16 -0.55 8.60 8.34 1mpyA1 GLU 33 HA 0.01 0.08 0.64 -0.75 4.29 4.27 1mpyA1 GLU 33 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.12 1mpyA1 GLU 33 HB3 0.01 -0.00 0.15 -0.04 1.99 2.11 1mpyA1 GLU 33 HG2 0.03 0.03 -0.14 -0.04 2.34 2.22 1mpyA1 GLU 33 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 1mpyA1 MET 34 H 0.07 0.66 0.46 -0.55 8.47 9.11 1mpyA1 MET 34 HA 0.08 0.19 0.92 -0.75 4.52 4.95 1mpyA1 MET 34 HB2 0.12 -0.08 -0.09 -0.04 2.15 2.06 1mpyA1 MET 34 HB3 0.09 -0.05 -0.01 -0.04 2.03 2.02 1mpyA1 MET 34 HG2 0.08 0.12 -0.16 -0.04 2.63 2.63 1mpyA1 MET 34 HG3 0.14 0.38 0.01 -0.04 2.56 3.05 1mpyA1 MET 34 HE3 0.18 0.02 -0.03 -0.04 2.10 2.23 1mpyA1 ASP 35 H 0.08 0.37 0.31 -0.55 8.40 8.61 1mpyA1 ASP 35 HA 0.01 0.16 0.60 -0.75 4.63 4.65 1mpyA1 ASP 35 HB2 -0.18 0.05 -0.49 -0.04 2.71 2.05 1mpyA1 ASP 35 HB3 -0.30 -0.10 -0.17 -0.04 2.70 2.09 1mpyA1 ARG 36 H 0.03 0.33 0.12 -0.55 8.46 8.40 1mpyA1 ARG 36 HA 0.11 0.26 0.82 -0.75 4.34 4.77 1mpyA1 ARG 36 HB2 0.03 -0.02 0.06 -0.04 1.90 1.93 1mpyA1 ARG 36 HB3 0.02 0.07 0.08 -0.04 1.80 1.92 1mpyA1 ARG 36 HG2 0.04 0.23 -0.26 -0.04 1.67 1.64 1mpyA1 ARG 36 HG3 0.03 -0.07 -0.38 -0.04 1.67 1.21 1mpyA1 ARG 36 HD2 0.01 0.00 -0.09 -0.04 3.22 3.10 1mpyA1 ARG 36 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.13 1mpyA1 ASP 37 H 0.11 0.40 0.17 -0.55 8.40 8.53 1mpyA1 ASP 37 HA 0.04 0.29 1.08 -0.75 4.63 5.29 1mpyA1 ASP 37 HB2 0.06 -0.07 0.22 -0.04 2.71 2.88 1mpyA1 ASP 37 HB3 0.20 0.01 0.02 -0.04 2.70 2.89 1mpyA1 ASP 38 H 0.02 0.16 0.17 -0.55 8.40 8.20 1mpyA1 ASP 38 HA 0.00 0.13 0.38 -0.75 4.63 4.38 1mpyA1 ASP 38 HB2 0.00 -0.05 0.18 -0.04 2.71 2.81 1mpyA1 ASP 38 HB3 -0.00 0.06 0.05 -0.04 2.70 2.76 1mpyA1 GLN 39 H -0.01 0.08 -0.03 -0.55 8.47 7.97 1mpyA1 GLN 39 HA -0.02 0.15 0.39 -0.75 4.36 4.12 1mpyA1 GLN 39 HB2 -0.04 -0.04 0.05 -0.04 2.15 2.08 1mpyA1 GLN 39 HB3 -0.03 0.06 0.16 -0.04 2.02 2.17 1mpyA1 GLN 39 HG2 -0.02 0.05 0.03 -0.04 2.40 2.42 1mpyA1 GLN 39 HG3 -0.01 -0.03 0.00 -0.04 2.39 2.31 1mpyA1 GLN 39 HE21 -0.00 0.05 0.01 -0.04 6.97 6.98 1mpyA1 GLN 39 HE22 -0.01 0.02 0.00 -0.04 7.69 7.66 1mpyA1 GLY 40 H -0.02 0.42 -0.92 -0.55 8.43 7.36 1mpyA1 GLY 40 HA2 -0.03 0.08 0.28 -0.51 4.01 3.83 1mpyA1 GLY 40 HA3 -0.04 0.03 0.44 -0.51 4.01 3.93 1mpyA1 ARG 41 H -0.07 -0.09 -0.29 -0.55 8.46 7.46 1mpyA1 ARG 41 HA -0.19 0.29 0.77 -0.75 4.34 4.46 1mpyA1 ARG 41 HB2 -0.22 -0.19 0.01 -0.04 1.90 1.45 1mpyA1 ARG 41 HB3 -0.55 0.06 -0.08 -0.04 1.80 1.18 1mpyA1 ARG 41 HG2 -0.23 0.06 -0.10 -0.04 1.67 1.36 1mpyA1 ARG 41 HG3 -0.14 0.05 -0.13 -0.04 1.67 1.42 1mpyA1 ARG 41 HD2 -0.07 -0.04 -0.06 -0.04 3.22 3.01 1mpyA1 ARG 41 HD3 -0.12 -0.08 -0.05 -0.04 3.22 2.93 1mpyA1 VAL 42 H -0.26 0.55 0.27 -0.55 8.24 8.25 1mpyA1 VAL 42 HA -0.04 0.19 0.99 -0.75 4.13 4.51 1mpyA1 VAL 42 HB -0.05 0.02 -0.03 -0.04 2.12 2.01 1mpyA1 VAL 42 HG13 -0.10 -0.02 0.04 -0.04 0.97 0.84 1mpyA1 VAL 42 HG23 -0.01 0.05 0.03 -0.04 0.95 0.97 1mpyA1 TYR 43 H 0.22 0.49 0.10 -0.55 8.29 8.55 1mpyA1 TYR 43 HA -0.18 0.22 1.07 -0.75 4.56 4.92 1mpyA1 TYR 43 HB2 -0.16 -0.08 0.00 -0.04 3.06 2.78 1mpyA1 TYR 43 HB3 -0.33 0.08 -0.03 -0.04 2.98 2.67 1mpyA1 TYR 43 HD2 -1.07 0.04 -0.37 -0.04 7.15 5.70 1mpyA1 TYR 43 HE2 -0.42 -0.04 -0.19 -0.04 6.85 6.16 1mpyA1 LEU 44 H 0.08 0.76 0.49 -0.55 8.37 9.15 1mpyA1 LEU 44 HA 0.06 0.27 1.07 -0.75 4.35 5.00 1mpyA1 LEU 44 HB2 -0.03 -0.04 -0.08 -0.04 1.64 1.45 1mpyA1 LEU 44 HB3 0.00 0.00 -0.16 -0.04 1.64 1.45 1mpyA1 LEU 44 HG -0.00 0.02 -0.19 -0.04 1.64 1.42 1mpyA1 LEU 44 HD13 -0.07 -0.07 -0.48 -0.04 0.93 0.27 1mpyA1 LEU 44 HD23 -0.01 -0.00 -0.31 -0.04 0.89 0.53 1mpyA1 LYS 45 H 0.04 0.48 0.32 -0.55 8.42 8.70 1mpyA1 LYS 45 HA 0.14 -0.06 0.77 -0.75 4.32 4.42 1mpyA1 LYS 45 HB2 0.12 0.05 0.03 -0.04 1.87 2.03 1mpyA1 LYS 45 HB3 0.15 0.10 -0.17 -0.04 1.79 1.83 1mpyA1 LYS 45 HG2 0.08 0.01 -0.02 -0.04 1.46 1.49 1mpyA1 LYS 45 HG3 0.08 -0.07 -0.37 -0.04 1.46 1.05 1mpyA1 LYS 45 HD2 0.15 0.21 -0.11 -0.04 1.69 1.90 1mpyA1 LYS 45 HD3 0.22 -0.09 -0.14 -0.04 1.68 1.63 1mpyA1 LYS 45 HE2 0.17 0.10 -0.13 -0.04 2.99 3.10 1mpyA1 LYS 45 HE3 0.11 -0.04 -0.18 -0.04 2.99 2.84 1mpyA1 ALA 46 H 0.14 0.12 0.17 -0.55 8.40 8.28 1mpyA1 ALA 46 HA 0.11 0.19 0.71 -0.75 4.34 4.60 1mpyA1 ALA 46 HB3 0.15 0.02 -0.20 -0.04 1.41 1.34 1mpyA1 TRP 47 H 0.32 0.32 0.17 -0.55 7.97 8.23 1mpyA1 TRP 47 HA 0.20 0.09 0.41 -0.75 4.62 4.56 1mpyA1 TRP 47 HB2 0.47 0.08 0.14 -0.04 3.23 3.87 1mpyA1 TRP 47 HB3 0.08 0.02 0.14 -0.04 3.23 3.43 1mpyA1 TRP 47 HD1 0.07 0.14 0.05 -0.04 7.22 7.43 1mpyA1 TRP 47 HE1 0.09 0.08 0.00 -0.04 10.20 10.34 1mpyA1 TRP 47 HE3 0.25 -0.00 -0.23 -0.04 7.59 7.57 1mpyA1 TRP 47 HZ2 0.15 -0.04 0.06 -0.04 7.44 7.57 1mpyA1 TRP 47 HZ3 0.17 0.00 -0.11 -0.04 7.13 7.15 1mpyA1 TRP 47 HH2 0.21 0.15 0.09 -0.04 7.19 7.60 1mpyA1 THR 48 H -0.82 0.36 0.06 -0.55 8.28 7.34 1mpyA1 THR 48 HA -0.45 0.11 0.59 -0.75 4.39 3.89 1mpyA1 THR 48 HB -0.41 -0.04 0.11 -0.04 4.32 3.93 1mpyA1 THR 48 HG23 -1.71 0.00 0.07 -0.04 1.22 -0.46 1mpyA1 GLU 49 H -0.07 0.21 -0.33 -0.55 8.60 7.87 1mpyA1 GLU 49 HA -0.04 -0.03 0.49 -0.75 4.29 3.96 1mpyA1 GLU 49 HB2 0.06 0.22 0.12 -0.04 2.09 2.45 1mpyA1 GLU 49 HB3 0.03 -0.06 0.08 -0.04 1.99 2.00 1mpyA1 GLU 49 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1mpyA1 GLU 49 HG3 0.00 0.03 0.12 -0.04 2.34 2.46 1mpyA1 VAL 50 H -0.06 0.06 0.17 -0.55 8.24 7.86 1mpyA1 VAL 50 HA -0.14 0.19 0.44 -0.75 4.13 3.87 1mpyA1 VAL 50 HB -0.10 0.03 0.14 -0.04 2.12 2.15 1mpyA1 VAL 50 HG13 -0.53 -0.03 -0.06 -0.04 0.97 0.31 1mpyA1 VAL 50 HG23 -0.10 0.00 0.05 -0.04 0.95 0.86 1mpyA1 ASP 51 H -0.06 0.05 -0.04 -0.55 8.40 7.81 1mpyA1 ASP 51 HA -0.11 0.10 1.01 -0.75 4.63 4.87 1mpyA1 ASP 51 HB2 -0.02 0.04 0.05 -0.04 2.71 2.73 1mpyA1 ASP 51 HB3 -0.04 -0.01 -0.01 -0.04 2.70 2.60 1mpyA1 LYS 52 H 0.02 0.53 0.17 -0.55 8.42 8.59 1mpyA1 LYS 52 HA 0.11 0.05 0.25 -0.75 4.32 3.98 1mpyA1 LYS 52 HB2 0.11 0.09 0.14 -0.04 1.87 2.16 1mpyA1 LYS 52 HB3 0.18 -0.06 0.08 -0.04 1.79 1.95 1mpyA1 LYS 52 HG2 0.20 -0.03 -0.14 -0.04 1.46 1.46 1mpyA1 LYS 52 HG3 0.22 -0.02 -0.32 -0.04 1.46 1.30 1mpyA1 LYS 52 HD2 0.10 0.05 -0.03 -0.04 1.69 1.76 1mpyA1 LYS 52 HD3 0.08 -0.01 -0.03 -0.04 1.68 1.68 1mpyA1 LYS 52 HE2 -0.04 -0.08 -0.12 -0.04 2.99 2.71 1mpyA1 LYS 52 HE3 -0.01 0.06 -0.14 -0.04 2.99 2.87 1mpyA1 PHE 53 H -0.16 0.14 -0.16 -0.55 8.34 7.61 1mpyA1 PHE 53 HA 0.08 0.19 0.59 -0.75 4.62 4.72 1mpyA1 PHE 53 HB2 0.11 -0.02 0.09 -0.04 3.15 3.29 1mpyA1 PHE 53 HB3 0.09 0.02 -0.33 -0.04 3.06 2.79 1mpyA1 PHE 53 HD2 -0.01 -0.04 -0.34 -0.04 7.28 6.85 1mpyA1 PHE 53 HE2 -0.27 0.06 -0.26 -0.04 7.38 6.87 1mpyA1 PHE 53 HZ -0.14 -0.04 -0.25 -0.04 7.32 6.85 1mpyA1 SER 54 H 0.25 0.41 0.47 -0.55 8.46 9.04 1mpyA1 SER 54 HA 0.12 0.37 0.90 -0.75 4.49 5.13 1mpyA1 SER 54 HB2 0.22 0.01 0.09 -0.04 3.95 4.23 1mpyA1 SER 54 HB3 0.16 0.07 -0.00 -0.04 3.93 4.12 1mpyA1 LEU 55 H 0.13 0.43 0.36 -0.55 8.37 8.74 1mpyA1 LEU 55 HA -0.15 0.30 1.09 -0.75 4.35 4.82 1mpyA1 LEU 55 HB2 0.04 0.01 -0.09 -0.04 1.64 1.56 1mpyA1 LEU 55 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 1mpyA1 LEU 55 HG -0.27 -0.00 -0.30 -0.04 1.64 1.03 1mpyA1 LEU 55 HD13 -0.19 0.04 -0.03 -0.04 0.93 0.72 1mpyA1 LEU 55 HD23 -0.51 -0.01 -0.16 -0.04 0.89 0.17 1mpyA1 VAL 56 H -0.20 0.57 0.28 -0.55 8.24 8.34 1mpyA1 VAL 56 HA -0.30 0.33 1.09 -0.75 4.13 4.50 1mpyA1 VAL 56 HB -0.51 -0.01 -0.08 -0.04 2.12 1.48 1mpyA1 VAL 56 HG13 -0.19 -0.03 -0.16 -0.04 0.97 0.56 1mpyA1 VAL 56 HG23 -0.58 -0.01 -0.19 -0.04 0.95 0.13 1mpyA1 LEU 57 H -0.26 0.42 0.25 -0.55 8.37 8.23 1mpyA1 LEU 57 HA -0.23 0.20 0.94 -0.75 4.35 4.51 1mpyA1 LEU 57 HB2 -0.16 -0.01 0.09 -0.04 1.64 1.52 1mpyA1 LEU 57 HB3 -0.14 -0.01 -0.04 -0.04 1.64 1.41 1mpyA1 LEU 57 HG -0.19 -0.05 -0.11 -0.04 1.64 1.26 1mpyA1 LEU 57 HD13 -0.44 -0.00 -0.17 -0.04 0.93 0.28 1mpyA1 LEU 57 HD23 -0.27 -0.00 -0.15 -0.04 0.89 0.43 1mpyA1 ARG 58 H -0.16 0.54 0.33 -0.55 8.46 8.61 1mpyA1 ARG 58 HA -0.14 0.14 0.82 -0.75 4.34 4.41 1mpyA1 ARG 58 HB2 -0.18 -0.02 -0.18 -0.04 1.90 1.48 1mpyA1 ARG 58 HB3 -0.16 0.07 -0.01 -0.04 1.80 1.66 1mpyA1 ARG 58 HG2 -0.09 0.05 -0.45 -0.04 1.67 1.14 1mpyA1 ARG 58 HG3 -0.10 0.03 -0.07 -0.04 1.67 1.50 1mpyA1 ARG 58 HD2 -0.10 -0.04 -0.12 -0.04 3.22 2.92 1mpyA1 ARG 58 HD3 -0.12 -0.03 -0.18 -0.04 3.22 2.86 1mpyA1 GLU 59 H -0.08 0.25 0.11 -0.55 8.60 8.34 1mpyA1 GLU 59 HA -0.06 0.26 0.84 -0.75 4.29 4.58 1mpyA1 GLU 59 HB2 -0.05 -0.04 0.13 -0.04 2.09 2.08 1mpyA1 GLU 59 HB3 -0.04 0.03 0.15 -0.04 1.99 2.08 1mpyA1 GLU 59 HG2 -0.04 0.20 -0.05 -0.04 2.34 2.41 1mpyA1 GLU 59 HG3 -0.04 -0.22 -0.17 -0.04 2.34 1.87 1mpyA1 ALA 60 H -0.05 0.62 0.29 -0.55 8.40 8.71 1mpyA1 ALA 60 HA -0.04 0.10 0.57 -0.75 4.34 4.22 1mpyA1 ALA 60 HB3 -0.05 0.02 -0.07 -0.04 1.41 1.27 1mpyA1 ASP 61 H -0.03 0.16 0.07 -0.55 8.40 8.05 1mpyA1 ASP 61 HA -0.03 0.13 0.46 -0.75 4.63 4.44 1mpyA1 ASP 61 HB2 -0.02 0.02 0.21 -0.04 2.71 2.88 1mpyA1 ASP 61 HB3 -0.03 -0.01 0.10 -0.04 2.70 2.73 1mpyA1 GLU 62 H -0.04 0.22 -0.85 -0.55 8.60 7.38 1mpyA1 GLU 62 HA -0.04 0.16 0.70 -0.75 4.29 4.36 1mpyA1 GLU 62 HB2 -0.03 0.00 -0.24 -0.04 2.09 1.78 1mpyA1 GLU 62 HB3 -0.04 -0.09 -0.05 -0.04 1.99 1.77 1mpyA1 GLU 62 HG2 -0.04 0.28 -0.13 -0.04 2.34 2.42 1mpyA1 GLU 62 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.31 1mpyA1 PRO 63 HA -0.05 0.20 0.51 -0.51 4.44 4.59 1mpyA1 PRO 63 HB2 -0.04 -0.06 0.04 -0.04 2.28 2.18 1mpyA1 PRO 63 HB3 -0.04 -0.04 0.18 -0.04 2.02 2.08 1mpyA1 PRO 63 HG2 -0.05 0.06 0.07 -0.04 2.03 2.07 1mpyA1 PRO 63 HG3 -0.05 0.16 0.14 -0.04 2.03 2.24 1mpyA1 PRO 63 HD2 -0.04 0.09 0.23 -0.04 3.68 3.92 1mpyA1 PRO 63 HD3 -0.04 0.09 0.13 -0.04 3.65 3.79 1mpyA1 GLY 64 H -0.06 0.24 0.33 -0.55 8.43 8.40 1mpyA1 GLY 64 HA2 -0.05 -0.15 0.35 -0.51 4.01 3.65 1mpyA1 GLY 64 HA3 -0.05 0.30 0.85 -0.51 4.01 4.60 1mpyA1 MET 65 H -0.04 0.21 0.22 -0.55 8.47 8.31 1mpyA1 MET 65 HA -0.13 0.18 1.00 -0.75 4.52 4.83 1mpyA1 MET 65 HB2 -0.06 -0.05 -0.00 -0.04 2.15 1.99 1mpyA1 MET 65 HB3 -0.02 0.04 0.08 -0.04 2.03 2.09 1mpyA1 MET 65 HG2 -0.08 0.00 -0.38 -0.04 2.63 2.13 1mpyA1 MET 65 HG3 -0.13 0.04 -0.05 -0.04 2.56 2.38 1mpyA1 MET 65 HE3 -0.12 0.01 -0.13 -0.04 2.10 1.82 1mpyA1 ASP 66 H -0.24 0.67 0.35 -0.55 8.40 8.64 1mpyA1 ASP 66 HA -0.06 0.16 0.77 -0.75 4.63 4.75 1mpyA1 ASP 66 HB2 -0.45 0.02 0.11 -0.04 2.71 2.34 1mpyA1 ASP 66 HB3 -0.06 -0.03 -0.06 -0.04 2.70 2.51 1mpyA1 PHE 67 H -0.38 0.22 0.25 -0.55 8.34 7.87 1mpyA1 PHE 67 HA -0.09 0.24 0.43 -0.75 4.62 4.45 1mpyA1 PHE 67 HB2 -0.03 0.00 -0.23 -0.04 3.15 2.86 1mpyA1 PHE 67 HB3 -0.05 0.19 -0.16 -0.04 3.06 2.99 1mpyA1 PHE 67 HD2 0.01 0.05 -0.46 -0.04 7.28 6.83 1mpyA1 PHE 67 HE2 0.05 0.01 -0.21 -0.04 7.38 7.18 1mpyA1 PHE 67 HZ -0.07 0.00 -0.18 -0.04 7.32 7.04 1mpyA1 MET 68 H 0.04 0.55 0.24 -0.55 8.47 8.75 1mpyA1 MET 68 HA 0.07 0.20 1.06 -0.75 4.52 5.10 1mpyA1 MET 68 HB2 0.02 -0.05 0.01 -0.04 2.15 2.08 1mpyA1 MET 68 HB3 0.13 -0.01 0.17 -0.04 2.03 2.28 1mpyA1 MET 68 HG2 -0.28 -0.00 -0.20 -0.04 2.63 2.10 1mpyA1 MET 68 HG3 0.07 0.12 0.04 -0.04 2.56 2.75 1mpyA1 MET 68 HE3 -0.03 0.02 0.01 -0.04 2.10 2.05 1mpyA1 GLY 69 H -0.05 0.60 0.24 -0.55 8.43 8.68 1mpyA1 GLY 69 HA2 -0.01 0.10 1.01 -0.51 4.01 4.60 1mpyA1 GLY 69 HA3 -0.18 -0.01 0.18 -0.51 4.01 3.49 1mpyA1 PHE 70 H 0.21 0.72 0.32 -0.55 8.34 9.04 1mpyA1 PHE 70 HA 0.04 -0.01 1.11 -0.75 4.62 5.01 1mpyA1 PHE 70 HB2 0.04 0.00 0.14 -0.04 3.15 3.29 1mpyA1 PHE 70 HB3 -0.01 0.07 -0.01 -0.04 3.06 3.06 1mpyA1 PHE 70 HD2 0.10 0.04 -0.19 -0.04 7.28 7.19 1mpyA1 PHE 70 HE2 0.07 0.02 -0.10 -0.04 7.38 7.33 1mpyA1 PHE 70 HZ 0.20 -0.04 -0.12 -0.04 7.32 7.31 1mpyA1 LYS 71 H -0.04 0.46 0.32 -0.55 8.42 8.60 1mpyA1 LYS 71 HA -1.04 0.24 0.93 -0.75 4.32 3.69 1mpyA1 LYS 71 HB2 -0.38 -0.06 0.05 -0.04 1.87 1.43 1mpyA1 LYS 71 HB3 -0.16 -0.04 0.12 -0.04 1.79 1.67 1mpyA1 LYS 71 HG2 -0.21 0.21 -0.02 -0.04 1.46 1.40 1mpyA1 LYS 71 HG3 -0.57 -0.03 -0.08 -0.04 1.46 0.73 1mpyA1 LYS 71 HD2 0.06 -0.06 -0.07 -0.04 1.69 1.58 1mpyA1 LYS 71 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.53 1mpyA1 LYS 71 HE2 0.01 0.16 0.06 -0.04 2.99 3.17 1mpyA1 LYS 71 HE3 0.08 -0.05 -0.15 -0.04 2.99 2.83 1mpyA1 VAL 72 H -0.25 0.60 0.36 -0.55 8.24 8.40 1mpyA1 VAL 72 HA -0.09 0.18 0.98 -0.75 4.13 4.44 1mpyA1 VAL 72 HB -0.05 -0.04 -0.10 -0.04 2.12 1.89 1mpyA1 VAL 72 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.70 1mpyA1 VAL 72 HG23 -0.05 0.01 -0.27 -0.04 0.95 0.60 1mpyA1 VAL 73 H -0.05 0.46 0.24 -0.55 8.24 8.33 1mpyA1 VAL 73 HA -0.03 0.08 0.40 -0.75 4.13 3.83 1mpyA1 VAL 73 HB -0.02 -0.06 0.06 -0.04 2.12 2.06 1mpyA1 VAL 73 HG13 -0.02 0.03 0.09 -0.04 0.97 1.03 1mpyA1 VAL 73 HG23 -0.03 0.02 0.21 -0.04 0.95 1.11 1mpyA1 ASP 74 H -0.02 0.03 0.08 -0.55 8.40 7.94 1mpyA1 ASP 74 HA 0.00 0.38 0.97 -0.75 4.63 5.23 1mpyA1 ASP 74 HB2 0.01 -0.14 0.20 -0.04 2.71 2.73 1mpyA1 ASP 74 HB3 0.00 0.18 -0.00 -0.04 2.70 2.84 1mpyA1 GLU 75 H 0.01 0.24 0.17 -0.55 8.60 8.48 1mpyA1 GLU 75 HA 0.02 0.08 0.40 -0.75 4.29 4.03 1mpyA1 GLU 75 HB2 0.03 0.05 0.13 -0.04 2.09 2.25 1mpyA1 GLU 75 HB3 0.02 0.02 0.14 -0.04 1.99 2.12 1mpyA1 GLU 75 HG2 0.02 0.06 0.01 -0.04 2.34 2.38 1mpyA1 GLU 75 HG3 0.02 0.00 -0.13 -0.04 2.34 2.19 1mpyA1 ASP 76 H 0.01 0.08 -0.18 -0.55 8.40 7.76 1mpyA1 ASP 76 HA 0.01 0.11 0.40 -0.75 4.63 4.39 1mpyA1 ASP 76 HB2 -0.00 -0.06 0.09 -0.04 2.71 2.70 1mpyA1 ASP 76 HB3 -0.00 0.10 -0.03 -0.04 2.70 2.73 1mpyA1 ALA 77 H -0.01 0.06 -0.16 -0.55 8.40 7.75 1mpyA1 ALA 77 HA -0.01 0.12 0.38 -0.75 4.34 4.07 1mpyA1 ALA 77 HB3 -0.02 0.07 0.08 -0.04 1.41 1.49 1mpyA1 LEU 78 H 0.00 0.24 -0.53 -0.55 8.37 7.53 1mpyA1 LEU 78 HA 0.02 0.07 0.42 -0.75 4.35 4.11 1mpyA1 LEU 78 HB2 0.02 0.01 -0.05 -0.04 1.64 1.59 1mpyA1 LEU 78 HB3 0.03 0.13 0.12 -0.04 1.64 1.89 1mpyA1 LEU 78 HG 0.05 0.02 -0.27 -0.04 1.64 1.40 1mpyA1 LEU 78 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.82 1mpyA1 LEU 78 HD23 0.07 -0.03 -0.11 -0.04 0.89 0.78 1mpyA1 ARG 79 H 0.02 0.54 0.03 -0.55 8.46 8.50 1mpyA1 ARG 79 HA 0.02 0.02 0.38 -0.75 4.34 4.01 1mpyA1 ARG 79 HB2 0.01 0.10 0.17 -0.04 1.90 2.15 1mpyA1 ARG 79 HB3 0.01 -0.01 0.04 -0.04 1.80 1.80 1mpyA1 ARG 79 HG2 0.02 -0.01 0.03 -0.04 1.67 1.66 1mpyA1 ARG 79 HG3 0.02 -0.06 0.04 -0.04 1.67 1.64 1mpyA1 ARG 79 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.10 1mpyA1 ARG 79 HD3 0.02 0.20 -0.12 -0.04 3.22 3.28 1mpyA1 GLN 80 H 0.00 0.38 -0.41 -0.55 8.47 7.89 1mpyA1 GLN 80 HA -0.00 0.02 0.34 -0.75 4.36 3.96 1mpyA1 GLN 80 HB2 -0.01 0.09 0.15 -0.04 2.15 2.35 1mpyA1 GLN 80 HB3 -0.02 0.12 0.04 -0.04 2.02 2.12 1mpyA1 GLN 80 HG2 -0.01 -0.05 -0.00 -0.04 2.40 2.30 1mpyA1 GLN 80 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.30 1mpyA1 GLN 80 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 1mpyA1 GLN 80 HE22 -0.02 0.06 -0.03 -0.04 7.69 7.65 1mpyA1 LEU 81 H -0.01 0.60 0.01 -0.55 8.37 8.43 1mpyA1 LEU 81 HA -0.05 0.09 0.43 -0.75 4.35 4.07 1mpyA1 LEU 81 HB2 -0.01 0.07 0.21 -0.04 1.64 1.88 1mpyA1 LEU 81 HB3 -0.01 -0.07 -0.04 -0.04 1.64 1.48 1mpyA1 LEU 81 HG -0.08 0.00 -0.01 -0.04 1.64 1.52 1mpyA1 LEU 81 HD13 -0.06 0.00 0.06 -0.04 0.93 0.88 1mpyA1 LEU 81 HD23 -0.04 -0.00 -0.01 -0.04 0.89 0.79 1mpyA1 GLU 82 H 0.01 0.62 -0.22 -0.55 8.60 8.47 1mpyA1 GLU 82 HA 0.03 -0.02 0.29 -0.75 4.29 3.83 1mpyA1 GLU 82 HB2 0.05 -0.00 0.06 -0.04 2.09 2.15 1mpyA1 GLU 82 HB3 0.03 0.12 0.11 -0.04 1.99 2.21 1mpyA1 GLU 82 HG2 0.03 0.01 -0.23 -0.04 2.34 2.12 1mpyA1 GLU 82 HG3 0.05 -0.05 -0.02 -0.04 2.34 2.28 1mpyA1 ARG 83 H 0.00 0.49 -0.29 -0.55 8.46 8.11 1mpyA1 ARG 83 HA 0.01 -0.01 0.49 -0.75 4.34 4.08 1mpyA1 ARG 83 HB2 0.00 0.19 0.28 -0.04 1.90 2.33 1mpyA1 ARG 83 HB3 0.00 -0.02 0.00 -0.04 1.80 1.74 1mpyA1 ARG 83 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 1mpyA1 ARG 83 HG3 0.01 -0.05 0.05 -0.04 1.67 1.64 1mpyA1 ARG 83 HD2 0.01 0.33 0.06 -0.04 3.22 3.58 1mpyA1 ARG 83 HD3 0.01 -0.08 -0.00 -0.04 3.22 3.11 1mpyA1 ASP 84 H -0.02 0.66 0.02 -0.55 8.40 8.51 1mpyA1 ASP 84 HA -0.00 -0.02 0.39 -0.75 4.63 4.24 1mpyA1 ASP 84 HB2 -0.07 0.13 0.17 -0.04 2.71 2.89 1mpyA1 ASP 84 HB3 -0.07 -0.03 0.05 -0.04 2.70 2.61 1mpyA1 LEU 85 H -0.04 0.55 -0.33 -0.55 8.37 8.00 1mpyA1 LEU 85 HA -0.10 0.02 0.49 -0.75 4.35 4.01 1mpyA1 LEU 85 HB2 -0.04 0.13 0.09 -0.04 1.64 1.78 1mpyA1 LEU 85 HB3 -0.07 -0.07 -0.13 -0.04 1.64 1.33 1mpyA1 LEU 85 HG -0.25 0.08 -0.10 -0.04 1.64 1.34 1mpyA1 LEU 85 HD13 -0.07 -0.03 -0.23 -0.04 0.93 0.56 1mpyA1 LEU 85 HD23 -0.69 -0.02 -0.11 -0.04 0.89 0.03 1mpyA1 MET 86 H 0.01 0.47 -0.08 -0.55 8.47 8.32 1mpyA1 MET 86 HA 0.03 0.17 0.45 -0.75 4.52 4.41 1mpyA1 MET 86 HB2 0.02 0.11 0.22 -0.04 2.15 2.46 1mpyA1 MET 86 HB3 0.02 -0.05 0.06 -0.04 2.03 2.02 1mpyA1 MET 86 HG2 0.03 -0.03 0.06 -0.04 2.63 2.66 1mpyA1 MET 86 HG3 0.03 0.10 0.11 -0.04 2.56 2.75 1mpyA1 MET 86 HE3 0.03 -0.02 0.01 -0.04 2.10 2.07 1mpyA1 ALA 87 H 0.02 0.61 -0.11 -0.55 8.40 8.37 1mpyA1 ALA 87 HA 0.02 0.00 0.37 -0.75 4.34 3.98 1mpyA1 ALA 87 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 1mpyA1 TYR 88 H 0.12 0.41 -0.36 -0.55 8.29 7.92 1mpyA1 TYR 88 HA -0.03 -0.01 0.35 -0.75 4.56 4.11 1mpyA1 TYR 88 HB2 -0.07 0.23 0.21 -0.04 3.06 3.39 1mpyA1 TYR 88 HB3 -0.08 0.00 0.09 -0.04 2.98 2.96 1mpyA1 TYR 88 HD2 -0.06 0.01 -0.03 -0.04 7.15 7.02 1mpyA1 TYR 88 HE2 -0.04 -0.04 -0.03 -0.04 6.85 6.71 1mpyA1 GLY 89 H 0.04 0.35 -0.61 -0.55 8.43 7.66 1mpyA1 GLY 89 HA2 -0.01 0.04 0.26 -0.51 4.01 3.78 1mpyA1 GLY 89 HA3 -0.07 0.09 0.80 -0.51 4.01 4.32 1mpyA1 CYS 90 H 0.07 0.40 0.05 -0.55 8.50 8.46 1mpyA1 CYS 90 HA 0.06 0.09 0.65 -0.75 4.58 4.62 1mpyA1 CYS 90 HB2 0.02 0.16 -0.01 -0.04 2.97 3.10 1mpyA1 CYS 90 HB3 0.05 -0.02 -0.18 -0.04 2.97 2.78 1mpyA1 ALA 91 H 0.08 0.14 0.13 -0.55 8.40 8.20 1mpyA1 ALA 91 HA 0.06 0.11 0.74 -0.75 4.34 4.49 1mpyA1 ALA 91 HB3 0.07 0.00 0.13 -0.04 1.41 1.56 1mpyA1 VAL 92 H 0.07 0.18 0.09 -0.55 8.24 8.03 1mpyA1 VAL 92 HA 0.16 0.24 0.78 -0.75 4.13 4.56 1mpyA1 VAL 92 HB 0.07 -0.01 0.03 -0.04 2.12 2.17 1mpyA1 VAL 92 HG13 0.10 -0.03 -0.16 -0.04 0.97 0.84 1mpyA1 VAL 92 HG23 0.08 0.04 -0.19 -0.04 0.95 0.83 1mpyA1 GLU 93 H 0.11 0.47 0.33 -0.55 8.60 8.97 1mpyA1 GLU 93 HA 0.05 0.14 0.84 -0.75 4.29 4.56 1mpyA1 GLU 93 HB2 0.06 0.06 -0.09 -0.04 2.09 2.08 1mpyA1 GLU 93 HB3 0.03 -0.07 0.10 -0.04 1.99 2.01 1mpyA1 GLU 93 HG2 0.00 -0.01 -0.19 -0.04 2.34 2.10 1mpyA1 GLU 93 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1mpyA1 GLN 94 H 0.03 0.20 0.08 -0.55 8.47 8.23 1mpyA1 GLN 94 HA 0.04 0.26 0.99 -0.75 4.36 4.89 1mpyA1 GLN 94 HB2 0.02 -0.02 0.15 -0.04 2.15 2.27 1mpyA1 GLN 94 HB3 0.03 0.01 -0.00 -0.04 2.02 2.02 1mpyA1 GLN 94 HG2 0.04 -0.08 -0.18 -0.04 2.40 2.14 1mpyA1 GLN 94 HG3 0.03 0.02 -0.01 -0.04 2.39 2.39 1mpyA1 GLN 94 HE21 0.04 -0.00 -0.06 -0.04 6.97 6.90 1mpyA1 GLN 94 HE22 0.03 0.01 -0.05 -0.04 7.69 7.64 1mpyA1 LEU 95 H 0.01 0.57 0.22 -0.55 8.37 8.63 1mpyA1 LEU 95 HA -0.01 0.15 0.67 -0.75 4.35 4.40 1mpyA1 LEU 95 HB2 -0.02 -0.07 0.13 -0.04 1.64 1.64 1mpyA1 LEU 95 HB3 -0.03 0.06 -0.01 -0.04 1.64 1.63 1mpyA1 LEU 95 HG -0.15 -0.02 -0.12 -0.04 1.64 1.31 1mpyA1 LEU 95 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.79 1mpyA1 LEU 95 HD23 -0.07 -0.02 -0.29 -0.04 0.89 0.47 1mpyA1 PRO 96 HA 0.02 0.02 0.53 -0.51 4.44 4.50 1mpyA1 PRO 96 HB2 0.02 0.11 0.00 -0.04 2.28 2.37 1mpyA1 PRO 96 HB3 0.01 0.03 0.09 -0.04 2.02 2.12 1mpyA1 PRO 96 HG2 0.01 -0.03 -0.04 -0.04 2.03 1.93 1mpyA1 PRO 96 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 1mpyA1 PRO 96 HD2 -0.00 0.04 0.25 -0.04 3.68 3.92 1mpyA1 PRO 96 HD3 0.01 0.28 0.24 -0.04 3.65 4.13 1mpyA1 ALA 97 H 0.03 0.07 0.12 -0.55 8.40 8.08 1mpyA1 ALA 97 HA 0.04 0.21 0.06 -0.75 4.34 3.90 1mpyA1 ALA 97 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 1mpyA1 GLY 98 H 0.04 0.56 0.18 -0.55 8.43 8.66 1mpyA1 GLY 98 HA2 0.02 -0.07 0.20 -0.51 4.01 3.66 1mpyA1 GLY 98 HA3 0.02 0.14 0.57 -0.51 4.01 4.23 1mpyA1 GLU 99 H 0.02 0.47 -0.38 -0.55 8.60 8.17 1mpyA1 GLU 99 HA 0.01 0.01 0.29 -0.75 4.29 3.84 1mpyA1 GLU 99 HB2 0.01 0.25 0.05 -0.04 2.09 2.35 1mpyA1 GLU 99 HB3 0.00 -0.04 -0.04 -0.04 1.99 1.87 1mpyA1 GLU 99 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 1mpyA1 GLU 99 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.24 1mpyA1 LEU 100 H 0.04 0.17 -0.27 -0.55 8.37 7.76 1mpyA1 LEU 100 HA 0.10 0.08 0.65 -0.75 4.35 4.43 1mpyA1 LEU 100 HB2 0.08 -0.00 -0.04 -0.04 1.64 1.64 1mpyA1 LEU 100 HB3 0.19 0.09 -0.19 -0.04 1.64 1.68 1mpyA1 LEU 100 HG 0.08 -0.02 -0.23 -0.04 1.64 1.42 1mpyA1 LEU 100 HD13 0.08 0.00 -0.21 -0.04 0.93 0.77 1mpyA1 LEU 100 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 1mpyA1 ASN 101 H 0.02 0.09 -0.02 -0.55 8.53 8.06 1mpyA1 ASN 101 HA -0.07 0.03 0.28 -0.75 4.76 4.24 1mpyA1 ASN 101 HB2 -0.78 -0.04 0.01 -0.04 2.88 2.04 1mpyA1 ASN 101 HB3 -0.28 0.04 -0.02 -0.04 2.79 2.49 1mpyA1 ASN 101 HD21 -0.03 -0.06 0.06 -0.04 7.03 6.96 1mpyA1 ASN 101 HD22 -0.12 0.05 -0.02 -0.04 7.74 7.60 1mpyA1 SER 102 H -0.03 0.11 0.17 -0.55 8.46 8.16 1mpyA1 SER 102 HA 0.03 -0.00 0.31 -0.75 4.49 4.07 1mpyA1 SER 102 HB2 0.09 0.18 -0.03 -0.04 3.95 4.15 1mpyA1 SER 102 HB3 0.06 -0.06 0.19 -0.04 3.93 4.08 1mpyA1 CYS 103 H 0.07 0.32 -0.07 -0.55 8.50 8.28 1mpyA1 CYS 103 HA 0.08 0.08 0.96 -0.75 4.58 4.94 1mpyA1 CYS 103 HB2 0.31 0.02 -0.25 -0.04 2.97 3.01 1mpyA1 CYS 103 HB3 0.13 0.10 -0.03 -0.04 2.97 3.13 1mpyA1 GLY 104 H 0.10 0.82 0.24 -0.55 8.43 9.05 1mpyA1 GLY 104 HA2 0.07 0.01 0.54 -0.51 4.01 4.11 1mpyA1 GLY 104 HA3 0.10 -0.08 0.45 -0.51 4.01 3.97 1mpyA1 ARG 105 H 0.07 0.00 0.17 -0.55 8.46 8.15 1mpyA1 ARG 105 HA 0.05 0.20 0.20 -0.75 4.34 4.04 1mpyA1 ARG 105 HB2 0.05 0.22 0.15 -0.04 1.90 2.28 1mpyA1 ARG 105 HB3 0.05 -0.13 0.15 -0.04 1.80 1.83 1mpyA1 ARG 105 HG2 0.06 -0.11 0.06 -0.04 1.67 1.64 1mpyA1 ARG 105 HG3 0.08 -0.01 -0.30 -0.04 1.67 1.40 1mpyA1 ARG 105 HD2 0.05 0.10 -0.10 -0.04 3.22 3.23 1mpyA1 ARG 105 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 1mpyA1 ARG 106 H 0.05 0.57 0.31 -0.55 8.46 8.84 1mpyA1 ARG 106 HA 0.14 0.27 0.93 -0.75 4.34 4.92 1mpyA1 ARG 106 HB2 -0.01 -0.09 -0.02 -0.04 1.90 1.74 1mpyA1 ARG 106 HB3 0.05 0.01 -0.00 -0.04 1.80 1.82 1mpyA1 ARG 106 HG2 0.14 0.03 -0.18 -0.04 1.67 1.61 1mpyA1 ARG 106 HG3 0.06 0.10 -0.68 -0.04 1.67 1.11 1mpyA1 ARG 106 HD2 -0.03 -0.03 -0.19 -0.04 3.22 2.93 1mpyA1 ARG 106 HD3 0.03 -0.01 -0.21 -0.04 3.22 2.99 1mpyA1 VAL 107 H 0.12 0.45 0.34 -0.55 8.24 8.60 1mpyA1 VAL 107 HA 0.09 0.28 1.02 -0.75 4.13 4.76 1mpyA1 VAL 107 HB 0.16 -0.06 0.17 -0.04 2.12 2.35 1mpyA1 VAL 107 HG13 0.20 0.00 -0.11 -0.04 0.97 1.03 1mpyA1 VAL 107 HG23 0.08 -0.01 -0.11 -0.04 0.95 0.88 1mpyA1 ARG 108 H 0.07 0.62 0.35 -0.55 8.46 8.95 1mpyA1 ARG 108 HA -0.09 0.38 1.28 -0.75 4.34 5.15 1mpyA1 ARG 108 HB2 -0.12 -0.08 -0.11 -0.04 1.90 1.55 1mpyA1 ARG 108 HB3 -0.02 -0.06 0.05 -0.04 1.80 1.73 1mpyA1 ARG 108 HG2 0.03 0.04 -0.15 -0.04 1.67 1.55 1mpyA1 ARG 108 HG3 -0.11 0.04 -0.08 -0.04 1.67 1.48 1mpyA1 ARG 108 HD2 -0.07 -0.04 -0.13 -0.04 3.22 2.93 1mpyA1 ARG 108 HD3 -0.09 0.03 -0.13 -0.04 3.22 2.98 1mpyA1 PHE 109 H -0.42 0.60 0.36 -0.55 8.34 8.33 1mpyA1 PHE 109 HA 0.13 0.22 0.75 -0.75 4.62 4.97 1mpyA1 PHE 109 HB2 0.11 0.06 -0.01 -0.04 3.15 3.27 1mpyA1 PHE 109 HB3 0.09 0.04 -0.16 -0.04 3.06 3.00 1mpyA1 PHE 109 HD2 0.15 -0.01 -0.45 -0.04 7.28 6.94 1mpyA1 PHE 109 HE2 0.07 -0.02 -0.21 -0.04 7.38 7.18 1mpyA1 PHE 109 HZ -0.12 0.03 -0.18 -0.04 7.32 7.01 1mpyA1 GLN 110 H 0.26 0.25 0.14 -0.55 8.47 8.57 1mpyA1 GLN 110 HA -0.11 0.23 0.90 -0.75 4.36 4.62 1mpyA1 GLN 110 HB2 -0.11 -0.00 -0.02 -0.04 2.15 1.99 1mpyA1 GLN 110 HB3 0.05 -0.02 0.10 -0.04 2.02 2.10 1mpyA1 GLN 110 HG2 -0.07 0.03 -0.24 -0.04 2.40 2.09 1mpyA1 GLN 110 HG3 -0.42 0.03 -0.34 -0.04 2.39 1.63 1mpyA1 GLN 110 HE21 0.06 -0.00 -0.04 -0.04 6.97 6.95 1mpyA1 GLN 110 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 1mpyA1 ALA 111 H 0.27 0.73 0.21 -0.55 8.40 9.07 1mpyA1 ALA 111 HA 0.34 0.18 0.59 -0.75 4.34 4.69 1mpyA1 ALA 111 HB3 0.59 -0.02 0.04 -0.04 1.41 1.98 1mpyA1 PRO 112 HA 0.06 0.16 0.35 -0.51 4.44 4.49 1mpyA1 PRO 112 HB2 0.02 -0.02 0.08 -0.04 2.28 2.32 1mpyA1 PRO 112 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 1mpyA1 PRO 112 HG2 0.07 0.01 -0.17 -0.04 2.03 1.90 1mpyA1 PRO 112 HG3 0.08 0.14 0.04 -0.04 2.03 2.26 1mpyA1 PRO 112 HD2 0.10 0.03 0.12 -0.04 3.68 3.88 1mpyA1 PRO 112 HD3 0.15 0.25 0.18 -0.04 3.65 4.19 1mpyA1 SER 113 H 0.10 0.10 -0.54 -0.55 8.46 7.58 1mpyA1 SER 113 HA 0.07 -0.20 0.46 -0.75 4.49 4.07 1mpyA1 SER 113 HB2 0.41 0.02 0.08 -0.04 3.95 4.42 1mpyA1 SER 113 HB3 0.05 0.02 -0.07 -0.04 3.93 3.89 1mpyA1 GLY 114 H 0.04 0.82 -0.39 -0.55 8.43 8.35 1mpyA1 GLY 114 HA2 -0.10 0.10 0.24 -0.51 4.01 3.74 1mpyA1 GLY 114 HA3 -0.15 0.00 0.53 -0.51 4.01 3.89 1mpyA1 HIS 115 H 0.15 -0.05 -0.24 -0.55 8.41 7.72 1mpyA1 HIS 115 HA -0.14 0.24 0.71 -0.75 4.63 4.68 1mpyA1 HIS 115 HB2 0.01 -0.10 -0.05 -0.04 3.26 3.08 1mpyA1 HIS 115 HB3 -0.42 0.10 -0.06 -0.04 3.20 2.77 1mpyA1 HIS 115 HD2 -0.05 0.06 -0.27 -0.04 6.97 6.67 1mpyA1 HIS 115 HE1 0.13 -0.01 -0.34 -0.04 7.75 7.48 1mpyA1 HIS 116 H -0.05 0.23 0.16 -0.55 8.41 8.19 1mpyA1 HIS 116 HA -0.08 0.26 1.09 -0.75 4.63 5.14 1mpyA1 HIS 116 HB2 -0.01 0.17 0.27 -0.04 3.26 3.65 1mpyA1 HIS 116 HB3 -0.04 -0.01 0.04 -0.04 3.20 3.15 1mpyA1 HIS 116 HD2 -0.03 0.07 0.08 -0.04 6.97 7.04 1mpyA1 HIS 116 HE1 0.03 -0.03 -0.08 -0.04 7.75 7.62 1mpyA1 PHE 117 H -0.17 0.75 0.44 -0.55 8.34 8.81 1mpyA1 PHE 117 HA -0.03 0.28 1.03 -0.75 4.62 5.15 1mpyA1 PHE 117 HB2 -0.71 -0.04 0.02 -0.04 3.15 2.38 1mpyA1 PHE 117 HB3 -0.06 0.05 0.11 -0.04 3.06 3.12 1mpyA1 PHE 117 HD2 0.24 0.11 -0.03 -0.04 7.28 7.56 1mpyA1 PHE 117 HE2 0.27 -0.07 -0.10 -0.04 7.38 7.45 1mpyA1 PHE 117 HZ 0.10 -0.04 -0.13 -0.04 7.32 7.21 1mpyA1 GLU 118 H 0.11 0.47 0.43 -0.55 8.60 9.07 1mpyA1 GLU 118 HA -0.07 0.42 1.15 -0.75 4.29 5.04 1mpyA1 GLU 118 HB2 0.06 -0.16 -0.11 -0.04 2.09 1.85 1mpyA1 GLU 118 HB3 0.05 0.03 -0.03 -0.04 1.99 2.00 1mpyA1 GLU 118 HG2 -0.18 0.12 -0.36 -0.04 2.34 1.88 1mpyA1 GLU 118 HG3 -0.03 -0.07 -0.51 -0.04 2.34 1.69 1mpyA1 LEU 119 H 0.15 0.42 0.41 -0.55 8.37 8.80 1mpyA1 LEU 119 HA 0.18 0.31 0.94 -0.75 4.35 5.03 1mpyA1 LEU 119 HB2 0.20 -0.00 0.12 -0.04 1.64 1.92 1mpyA1 LEU 119 HB3 0.11 -0.04 0.02 -0.04 1.64 1.69 1mpyA1 LEU 119 HG 0.10 0.01 -0.03 -0.04 1.64 1.68 1mpyA1 LEU 119 HD13 0.32 0.03 -0.20 -0.04 0.93 1.04 1mpyA1 LEU 119 HD23 0.17 0.00 -0.11 -0.04 0.89 0.90 1mpyA1 TYR 120 H -0.12 0.50 0.37 -0.55 8.29 8.49 1mpyA1 TYR 120 HA 0.06 0.08 0.47 -0.75 4.56 4.42 1mpyA1 TYR 120 HB2 0.08 0.04 0.10 -0.04 3.06 3.25 1mpyA1 TYR 120 HB3 0.09 0.08 -0.06 -0.04 2.98 3.04 1mpyA1 TYR 120 HD2 0.03 -0.05 -0.43 -0.04 7.15 6.65 1mpyA1 TYR 120 HE2 -0.14 -0.05 -0.41 -0.04 6.85 6.21 1mpyA1 ALA 121 H 0.15 0.11 0.16 -0.55 8.40 8.27 1mpyA1 ALA 121 HA -0.06 0.38 0.96 -0.75 4.34 4.87 1mpyA1 ALA 121 HB3 0.04 -0.02 -0.15 -0.04 1.41 1.23 1mpyA1 ASP 122 H 0.20 0.02 0.17 -0.55 8.40 8.24 1mpyA1 ASP 122 HA 0.13 0.35 1.15 -0.75 4.63 5.52 1mpyA1 ASP 122 HB2 0.11 -0.12 0.10 -0.04 2.71 2.75 1mpyA1 ASP 122 HB3 0.09 0.06 -0.05 -0.04 2.70 2.77 1mpyA1 LYS 123 H 0.13 0.41 0.16 -0.55 8.42 8.57 1mpyA1 LYS 123 HA 0.08 0.14 0.74 -0.75 4.32 4.53 1mpyA1 LYS 123 HB2 0.12 0.02 -0.18 -0.04 1.87 1.79 1mpyA1 LYS 123 HB3 0.11 -0.02 -0.04 -0.04 1.79 1.80 1mpyA1 LYS 123 HG2 -0.04 0.02 -0.02 -0.04 1.46 1.38 1mpyA1 LYS 123 HG3 -0.11 0.13 0.11 -0.04 1.46 1.56 1mpyA1 LYS 123 HD2 -0.17 -0.02 -0.06 -0.04 1.69 1.41 1mpyA1 LYS 123 HD3 -0.78 -0.15 -0.03 -0.04 1.68 0.68 1mpyA1 LYS 123 HE2 -0.86 -0.03 -0.13 -0.04 2.99 1.93 1mpyA1 LYS 123 HE3 -0.30 -0.07 -0.15 -0.04 2.99 2.44 1mpyA1 GLU 124 H 0.08 0.63 0.24 -0.55 8.60 9.01 1mpyA1 GLU 124 HA 0.10 -0.04 0.48 -0.75 4.29 4.08 1mpyA1 GLU 124 HB2 0.07 -0.05 0.18 -0.04 2.09 2.25 1mpyA1 GLU 124 HB3 0.09 -0.01 0.21 -0.04 1.99 2.24 1mpyA1 GLU 124 HG2 0.10 0.15 -0.24 -0.04 2.34 2.30 1mpyA1 GLU 124 HG3 0.08 -0.02 0.04 -0.04 2.34 2.39 1mpyA1 TYR 125 H 0.21 0.06 0.30 -0.55 8.29 8.31 1mpyA1 TYR 125 HA 0.06 0.05 0.66 -0.75 4.56 4.57 1mpyA1 TYR 125 HB2 0.04 0.01 0.20 -0.04 3.06 3.27 1mpyA1 TYR 125 HB3 0.04 -0.04 0.18 -0.04 2.98 3.13 1mpyA1 TYR 125 HD2 0.04 0.02 -0.26 -0.04 7.15 6.91 1mpyA1 TYR 125 HE2 0.04 0.02 -0.04 -0.04 6.85 6.83 1mpyA1 THR 126 H -0.25 0.56 0.46 -0.55 8.28 8.50 1mpyA1 THR 126 HA 0.15 0.10 0.90 -0.75 4.39 4.79 1mpyA1 THR 126 HB 0.08 -0.09 -0.24 -0.04 4.32 4.03 1mpyA1 THR 126 HG23 0.06 0.07 -0.40 -0.04 1.22 0.91 1mpyA1 GLY 127 H -0.52 0.37 0.31 -0.55 8.43 8.05 1mpyA1 GLY 127 HA2 -0.11 -0.10 0.43 -0.51 4.01 3.71 1mpyA1 GLY 127 HA3 0.14 0.10 0.64 -0.51 4.01 4.38 1mpyA1 LYS 128 H 0.10 -0.02 0.09 -0.55 8.42 8.04 1mpyA1 LYS 128 HA 0.19 0.33 0.31 -0.75 4.32 4.39 1mpyA1 LYS 128 HB2 0.21 -0.07 -0.01 -0.04 1.87 1.95 1mpyA1 LYS 128 HB3 0.41 0.09 -0.02 -0.04 1.79 2.23 1mpyA1 LYS 128 HG2 0.06 0.20 -0.01 -0.04 1.46 1.67 1mpyA1 LYS 128 HG3 0.09 -0.16 0.04 -0.04 1.46 1.39 1mpyA1 LYS 128 HD2 0.18 -0.02 -0.03 -0.04 1.69 1.78 1mpyA1 LYS 128 HD3 0.20 0.01 -0.00 -0.04 1.68 1.84 1mpyA1 LYS 128 HE2 0.02 0.08 0.05 -0.04 2.99 3.10 1mpyA1 LYS 128 HE3 0.08 -0.07 0.02 -0.04 2.99 2.98 1mpyA1 TRP 129 H 0.56 0.55 0.29 -0.55 7.97 8.82 1mpyA1 TRP 129 HA 0.14 0.05 0.48 -0.75 4.62 4.54 1mpyA1 TRP 129 HB2 0.18 0.08 0.05 -0.04 3.23 3.50 1mpyA1 TRP 129 HB3 0.33 -0.07 0.16 -0.04 3.23 3.61 1mpyA1 TRP 129 HD1 0.09 0.06 -0.04 -0.04 7.22 7.29 1mpyA1 TRP 129 HE1 0.06 -0.01 -0.04 -0.04 10.20 10.17 1mpyA1 TRP 129 HE3 0.07 0.02 -0.11 -0.04 7.59 7.53 1mpyA1 TRP 129 HZ2 0.03 -0.01 -0.03 -0.04 7.44 7.39 1mpyA1 TRP 129 HZ3 -0.09 -0.09 -0.19 -0.04 7.13 6.72 1mpyA1 TRP 129 HH2 -0.00 -0.03 -0.09 -0.04 7.19 7.03 1mpyA1 GLY 130 H -0.56 0.15 0.15 -0.55 8.43 7.63 1mpyA1 GLY 130 HA2 -0.61 -0.03 0.29 -0.51 4.01 3.15 1mpyA1 GLY 130 HA3 -1.16 -0.03 0.44 -0.51 4.01 2.74 1mpyA1 LEU 131 H -0.11 0.29 -0.13 -0.55 8.37 7.88 1mpyA1 LEU 131 HA -0.07 -0.03 0.56 -0.75 4.35 4.05 1mpyA1 LEU 131 HB2 0.13 0.05 -0.57 -0.04 1.64 1.21 1mpyA1 LEU 131 HB3 0.09 0.07 -0.17 -0.04 1.64 1.58 1mpyA1 LEU 131 HG 0.06 -0.08 -0.06 -0.04 1.64 1.52 1mpyA1 LEU 131 HD13 -0.07 0.01 -0.12 -0.04 0.93 0.71 1mpyA1 LEU 131 HD23 0.33 0.03 -0.26 -0.04 0.89 0.95 1mpyA1 ASN 132 H -0.04 0.08 0.06 -0.55 8.53 8.08 1mpyA1 ASN 132 HA -0.01 0.03 0.45 -0.75 4.76 4.47 1mpyA1 ASN 132 HB2 -0.03 -0.02 0.11 -0.04 2.88 2.89 1mpyA1 ASN 132 HB3 -0.02 0.17 -0.01 -0.04 2.79 2.90 1mpyA1 ASN 132 HD21 -0.01 -0.03 0.04 -0.04 7.03 6.98 1mpyA1 ASN 132 HD22 -0.02 0.02 0.04 -0.04 7.74 7.73 1mpyA1 ASP 133 H 0.02 0.08 0.16 -0.55 8.40 8.11 1mpyA1 ASP 133 HA 0.06 0.16 0.49 -0.75 4.63 4.59 1mpyA1 ASP 133 HB2 0.06 0.04 0.13 -0.04 2.71 2.90 1mpyA1 ASP 133 HB3 0.03 -0.04 0.02 -0.04 2.70 2.67 1mpyA1 VAL 134 H 0.01 0.05 -0.19 -0.55 8.24 7.56 1mpyA1 VAL 134 HA 0.02 0.17 0.92 -0.75 4.13 4.48 1mpyA1 VAL 134 HB 0.00 -0.05 0.07 -0.04 2.12 2.11 1mpyA1 VAL 134 HG13 0.00 0.00 -0.16 -0.04 0.97 0.77 1mpyA1 VAL 134 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.85 1mpyA1 ASN 135 H 0.01 0.13 0.07 -0.55 8.53 8.19 1mpyA1 ASN 135 HA 0.01 0.03 0.28 -0.75 4.76 4.33 1mpyA1 ASN 135 HB2 -0.01 0.14 0.05 -0.04 2.88 3.02 1mpyA1 ASN 135 HB3 -0.01 -0.00 0.12 -0.04 2.79 2.86 1mpyA1 ASN 135 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 1mpyA1 ASN 135 HD22 -0.01 0.02 -0.08 -0.04 7.74 7.63 1mpyA1 PRO 136 HA -0.00 -0.03 0.36 -0.51 4.44 4.26 1mpyA1 PRO 136 HB2 0.08 0.14 -0.07 -0.04 2.28 2.38 1mpyA1 PRO 136 HB3 0.06 0.22 -0.04 -0.04 2.02 2.21 1mpyA1 PRO 136 HG2 0.05 0.00 -0.00 -0.04 2.03 2.04 1mpyA1 PRO 136 HG3 0.06 0.03 -0.01 -0.04 2.03 2.07 1mpyA1 PRO 136 HD2 0.02 -0.03 0.11 -0.04 3.68 3.74 1mpyA1 PRO 136 HD3 0.03 0.15 -0.23 -0.04 3.65 3.56 1mpyA1 GLU 137 H -0.04 0.03 0.13 -0.55 8.60 8.18 1mpyA1 GLU 137 HA -0.08 0.11 0.56 -0.75 4.29 4.12 1mpyA1 GLU 137 HB2 -0.18 0.07 0.05 -0.04 2.09 1.99 1mpyA1 GLU 137 HB3 -0.29 -0.09 0.19 -0.04 1.99 1.76 1mpyA1 GLU 137 HG2 -0.10 -0.00 0.09 -0.04 2.34 2.28 1mpyA1 GLU 137 HG3 -0.18 0.00 0.07 -0.04 2.34 2.20 1mpyA1 ALA 138 H -0.21 0.09 0.15 -0.55 8.40 7.88 1mpyA1 ALA 138 HA 0.14 0.13 0.45 -0.75 4.34 4.31 1mpyA1 ALA 138 HB3 0.10 -0.01 0.09 -0.04 1.41 1.55 1mpyA1 TRP 139 H -0.37 0.11 -0.13 -0.55 7.97 7.04 1mpyA1 TRP 139 HA -0.32 0.15 0.41 -0.75 4.62 4.11 1mpyA1 TRP 139 HB2 -0.35 0.13 0.06 -0.04 3.23 3.03 1mpyA1 TRP 139 HB3 -0.04 0.09 0.07 -0.04 3.23 3.32 1mpyA1 TRP 139 HD1 0.07 0.05 -0.30 -0.04 7.22 7.00 1mpyA1 TRP 139 HE1 0.02 -0.04 -0.04 -0.04 10.20 10.11 1mpyA1 TRP 139 HE3 -0.14 0.57 -0.16 -0.04 7.59 7.82 1mpyA1 TRP 139 HZ2 -0.00 -0.04 -0.01 -0.04 7.44 7.34 1mpyA1 TRP 139 HZ3 -0.05 0.04 0.01 -0.04 7.13 7.10 1mpyA1 TRP 139 HH2 -0.02 -0.03 -0.00 -0.04 7.19 7.10 1mpyA1 PRO 140 HA -0.15 0.12 0.57 -0.51 4.44 4.47 1mpyA1 PRO 140 HB2 0.11 -0.10 -0.11 -0.04 2.28 2.14 1mpyA1 PRO 140 HB3 -0.13 0.03 0.15 -0.04 2.02 2.03 1mpyA1 PRO 140 HG2 -0.20 0.02 0.06 -0.04 2.03 1.87 1mpyA1 PRO 140 HG3 -0.09 0.23 0.02 -0.04 2.03 2.15 1mpyA1 PRO 140 HD2 -1.23 0.07 0.16 -0.04 3.68 2.64 1mpyA1 PRO 140 HD3 -1.38 0.13 0.14 -0.04 3.65 2.50 1mpyA1 ARG 141 H -0.05 0.10 0.20 -0.55 8.46 8.16 1mpyA1 ARG 141 HA 0.24 0.24 0.57 -0.75 4.34 4.63 1mpyA1 ARG 141 HB2 -0.01 -0.03 0.15 -0.04 1.90 1.97 1mpyA1 ARG 141 HB3 0.05 0.01 0.06 -0.04 1.80 1.88 1mpyA1 ARG 141 HG2 -0.14 0.00 0.07 -0.04 1.67 1.56 1mpyA1 ARG 141 HG3 -0.09 -0.02 0.05 -0.04 1.67 1.57 1mpyA1 ARG 141 HD2 -0.15 0.11 -0.12 -0.04 3.22 3.01 1mpyA1 ARG 141 HD3 -0.34 -0.01 -0.01 -0.04 3.22 2.82 1mpyA1 ASP 142 H 0.19 0.05 -0.02 -0.55 8.40 8.07 1mpyA1 ASP 142 HA 0.12 0.30 0.81 -0.75 4.63 5.11 1mpyA1 ASP 142 HB2 0.35 0.01 0.14 -0.04 2.71 3.16 1mpyA1 ASP 142 HB3 0.14 0.02 0.11 -0.04 2.70 2.94 1mpyA1 LEU 143 H 0.09 0.26 -0.33 -0.55 8.37 7.84 1mpyA1 LEU 143 HA -0.07 0.05 0.57 -0.75 4.35 4.14 1mpyA1 LEU 143 HB2 -0.08 0.02 0.08 -0.04 1.64 1.62 1mpyA1 LEU 143 HB3 -0.06 0.06 0.03 -0.04 1.64 1.63 1mpyA1 LEU 143 HG 0.04 -0.15 -0.20 -0.04 1.64 1.29 1mpyA1 LEU 143 HD13 -0.71 0.03 0.01 -0.04 0.93 0.21 1mpyA1 LEU 143 HD23 -0.12 0.02 -0.03 -0.04 0.89 0.72 1mpyA1 LYS 144 H -0.08 0.13 0.22 -0.55 8.42 8.15 1mpyA1 LYS 144 HA -0.03 0.08 0.54 -0.75 4.32 4.15 1mpyA1 LYS 144 HB2 -0.06 0.09 0.13 -0.04 1.87 1.99 1mpyA1 LYS 144 HB3 -0.04 -0.01 0.16 -0.04 1.79 1.86 1mpyA1 LYS 144 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 1mpyA1 LYS 144 HG3 -0.03 0.10 0.10 -0.04 1.46 1.59 1mpyA1 LYS 144 HD2 -0.05 0.07 -0.01 -0.04 1.69 1.65 1mpyA1 LYS 144 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.56 1mpyA1 LYS 144 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1mpyA1 LYS 144 HE3 -0.00 0.05 0.03 -0.04 2.99 3.02 1mpyA1 GLY 145 H -0.05 0.03 0.17 -0.55 8.43 8.03 1mpyA1 GLY 145 HA2 -0.07 -0.06 0.36 -0.51 4.01 3.74 1mpyA1 GLY 145 HA3 -0.08 0.20 0.42 -0.51 4.01 4.05 1mpyA1 MET 146 H -0.08 0.71 0.20 -0.55 8.47 8.74 1mpyA1 MET 146 HA -0.06 -0.01 0.38 -0.75 4.52 4.07 1mpyA1 MET 146 HB2 -0.05 0.05 0.13 -0.04 2.15 2.24 1mpyA1 MET 146 HB3 -0.01 -0.11 -0.00 -0.04 2.03 1.87 1mpyA1 MET 146 HG2 -0.12 -0.11 0.04 -0.04 2.63 2.41 1mpyA1 MET 146 HG3 -0.13 0.17 0.09 -0.04 2.56 2.65 1mpyA1 MET 146 HE3 -0.53 -0.00 -0.09 -0.04 2.10 1.43 1mpyA1 ALA 147 H -0.02 0.40 -0.40 -0.55 8.40 7.84 1mpyA1 ALA 147 HA 0.06 0.04 0.29 -0.75 4.34 3.97 1mpyA1 ALA 147 HB3 0.03 0.02 -0.11 -0.04 1.41 1.31 1mpyA1 ALA 148 H 0.06 0.54 0.01 -0.55 8.40 8.46 1mpyA1 ALA 148 HA 0.14 0.01 0.29 -0.75 4.34 4.03 1mpyA1 ALA 148 HB3 0.11 -0.04 -0.05 -0.04 1.41 1.40 1mpyA1 VAL 149 H 0.15 0.60 0.38 -0.55 8.24 8.82 1mpyA1 VAL 149 HA -0.18 0.12 0.70 -0.75 4.13 4.01 1mpyA1 VAL 149 HB 0.13 0.10 0.08 -0.04 2.12 2.39 1mpyA1 VAL 149 HG13 -0.12 -0.02 -0.13 -0.04 0.97 0.66 1mpyA1 VAL 149 HG23 0.12 0.01 0.07 -0.04 0.95 1.10 1mpyA1 ARG 150 H 0.18 0.20 0.23 -0.55 8.46 8.51 1mpyA1 ARG 150 HA 0.11 0.06 0.57 -0.75 4.34 4.33 1mpyA1 ARG 150 HB2 0.01 0.11 0.00 -0.04 1.90 1.97 1mpyA1 ARG 150 HB3 -0.07 0.09 -0.24 -0.04 1.80 1.54 1mpyA1 ARG 150 HG2 -0.09 0.02 -0.14 -0.04 1.67 1.42 1mpyA1 ARG 150 HG3 0.06 -0.19 0.01 -0.04 1.67 1.51 1mpyA1 ARG 150 HD2 -0.06 -0.09 -0.25 -0.04 3.22 2.77 1mpyA1 ARG 150 HD3 -0.06 0.24 -0.26 -0.04 3.22 3.10 1mpyA1 PHE 151 H 0.26 0.16 0.12 -0.55 8.34 8.32 1mpyA1 PHE 151 HA -0.55 0.08 0.62 -0.75 4.62 4.01 1mpyA1 PHE 151 HB2 0.03 -0.07 0.02 -0.04 3.15 3.08 1mpyA1 PHE 151 HB3 0.01 0.03 0.15 -0.04 3.06 3.21 1mpyA1 PHE 151 HD2 -0.42 0.10 -0.11 -0.04 7.28 6.81 1mpyA1 PHE 151 HE2 -0.15 -0.04 -0.20 -0.04 7.38 6.95 1mpyA1 PHE 151 HZ -0.09 -0.04 -0.21 -0.04 7.32 6.93 1mpyA1 ASP 152 H -0.25 0.43 0.38 -0.55 8.40 8.42 1mpyA1 ASP 152 HA -0.19 0.16 0.74 -0.75 4.63 4.58 1mpyA1 ASP 152 HB2 0.25 -0.06 -0.07 -0.04 2.71 2.78 1mpyA1 ASP 152 HB3 0.17 -0.09 -0.11 -0.04 2.70 2.63 1mpyA1 HIS 153 H -0.49 0.14 0.14 -0.55 8.41 7.66 1mpyA1 HIS 153 HA -0.30 0.28 0.57 -0.75 4.63 4.43 1mpyA1 HIS 153 HB2 0.01 -0.09 -0.22 -0.04 3.26 2.92 1mpyA1 HIS 153 HB3 -0.15 0.20 -0.21 -0.04 3.20 3.00 1mpyA1 HIS 153 HD2 0.19 -0.03 -0.49 -0.04 6.97 6.60 1mpyA1 HIS 153 HE1 -1.11 0.00 -0.24 -0.04 7.75 6.35 1mpyA1 ALA 154 H 0.15 0.35 0.08 -0.55 8.40 8.43 1mpyA1 ALA 154 HA -0.10 0.10 0.73 -0.75 4.34 4.32 1mpyA1 ALA 154 HB3 0.03 0.03 -0.00 -0.04 1.41 1.42 1mpyA1 LEU 155 H -0.49 0.50 0.25 -0.55 8.37 8.08 1mpyA1 LEU 155 HA -0.40 0.16 0.96 -0.75 4.35 4.31 1mpyA1 LEU 155 HB2 -0.77 -0.02 -0.07 -0.04 1.64 0.74 1mpyA1 LEU 155 HB3 -0.54 -0.06 -0.03 -0.04 1.64 0.97 1mpyA1 LEU 155 HG -0.33 -0.02 -0.16 -0.04 1.64 1.10 1mpyA1 LEU 155 HD13 -0.14 0.00 -0.18 -0.04 0.93 0.57 1mpyA1 LEU 155 HD23 -0.43 0.03 -0.24 -0.04 0.89 0.21 1mpyA1 MET 156 H -0.51 0.71 0.37 -0.55 8.47 8.50 1mpyA1 MET 156 HA -0.12 0.13 1.26 -0.75 4.52 5.04 1mpyA1 MET 156 HB2 -0.64 -0.09 -0.01 -0.04 2.15 1.37 1mpyA1 MET 156 HB3 -0.84 0.11 -0.02 -0.04 2.03 1.24 1mpyA1 MET 156 HG2 -0.57 -0.01 -0.12 -0.04 2.63 1.89 1mpyA1 MET 156 HG3 -0.80 -0.04 -0.07 -0.04 2.56 1.62 1mpyA1 MET 156 HE3 0.07 0.00 -0.09 -0.04 2.10 2.05 1mpyA1 TYR 157 H 0.22 0.45 0.18 -0.55 8.29 8.59 1mpyA1 TYR 157 HA -0.03 0.24 0.89 -0.75 4.56 4.91 1mpyA1 TYR 157 HB2 -0.10 -0.08 0.00 -0.04 3.06 2.84 1mpyA1 TYR 157 HB3 -0.22 0.03 -0.01 -0.04 2.98 2.74 1mpyA1 TYR 157 HD2 -0.34 -0.10 -0.21 -0.04 7.15 6.45 1mpyA1 TYR 157 HE2 -0.37 -0.01 -0.08 -0.04 6.85 6.35 1mpyA1 GLY 158 H 0.06 0.38 0.23 -0.55 8.43 8.54 1mpyA1 GLY 158 HA2 0.23 0.33 1.02 -0.51 4.01 5.08 1mpyA1 GLY 158 HA3 0.30 -0.17 0.32 -0.51 4.01 3.95 1mpyA1 ASP 159 H 0.04 0.06 0.20 -0.55 8.40 8.16 1mpyA1 ASP 159 HA -0.22 0.34 0.79 -0.75 4.63 4.78 1mpyA1 ASP 159 HB2 -0.04 0.07 -0.25 -0.04 2.71 2.45 1mpyA1 ASP 159 HB3 -0.01 -0.05 -0.03 -0.04 2.70 2.57 1mpyA1 GLU 160 H 0.02 0.08 -0.10 -0.55 8.60 8.05 1mpyA1 GLU 160 HA 0.03 0.23 0.82 -0.75 4.29 4.62 1mpyA1 GLU 160 HB2 0.01 -0.17 -0.15 -0.04 2.09 1.74 1mpyA1 GLU 160 HB3 0.01 -0.10 0.13 -0.04 1.99 1.99 1mpyA1 GLU 160 HG2 0.02 -0.00 -0.13 -0.04 2.34 2.19 1mpyA1 GLU 160 HG3 0.02 0.11 0.02 -0.04 2.34 2.45 1mpyA1 LEU 161 H 0.05 0.44 -0.37 -0.55 8.37 7.94 1mpyA1 LEU 161 HA -0.14 -0.02 0.11 -0.75 4.35 3.55 1mpyA1 LEU 161 HB2 0.02 0.09 0.06 -0.04 1.64 1.76 1mpyA1 LEU 161 HB3 -0.05 0.00 -0.11 -0.04 1.64 1.45 1mpyA1 LEU 161 HG 0.14 0.09 -0.09 -0.04 1.64 1.74 1mpyA1 LEU 161 HD13 0.03 0.01 -0.19 -0.04 0.93 0.74 1mpyA1 LEU 161 HD23 -0.02 -0.04 -0.36 -0.04 0.89 0.43 1mpyA1 PRO 162 HA 0.02 0.08 0.39 -0.51 4.44 4.42 1mpyA1 PRO 162 HB2 0.02 0.07 -0.12 -0.04 2.28 2.21 1mpyA1 PRO 162 HB3 -0.00 0.06 0.06 -0.04 2.02 2.11 1mpyA1 PRO 162 HG2 0.01 0.06 0.01 -0.04 2.03 2.07 1mpyA1 PRO 162 HG3 -0.01 0.08 0.05 -0.04 2.03 2.11 1mpyA1 PRO 162 HD2 0.02 0.02 -0.16 -0.04 3.68 3.52 1mpyA1 PRO 162 HD3 0.00 0.18 0.10 -0.04 3.65 3.89 1mpyA1 ALA 163 H 0.01 0.16 -0.32 -0.55 8.40 7.70 1mpyA1 ALA 163 HA 0.06 0.13 0.52 -0.75 4.34 4.30 1mpyA1 ALA 163 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1mpyA1 THR 164 H -0.06 0.55 -0.05 -0.55 8.28 8.17 1mpyA1 THR 164 HA -0.03 0.02 0.35 -0.75 4.39 3.98 1mpyA1 THR 164 HB -0.49 0.12 0.04 -0.04 4.32 3.95 1mpyA1 THR 164 HG23 -0.99 -0.01 -0.11 -0.04 1.22 0.07 1mpyA1 TYR 165 H -0.01 0.68 -0.14 -0.55 8.29 8.27 1mpyA1 TYR 165 HA -0.17 -0.02 0.31 -0.75 4.56 3.92 1mpyA1 TYR 165 HB2 -0.11 0.02 0.05 -0.04 3.06 2.98 1mpyA1 TYR 165 HB3 -0.06 0.13 0.14 -0.04 2.98 3.15 1mpyA1 TYR 165 HD2 -0.03 0.01 -0.07 -0.04 7.15 7.02 1mpyA1 TYR 165 HE2 0.02 0.00 -0.05 -0.04 6.85 6.78 1mpyA1 ASP 166 H 0.09 0.47 -0.23 -0.55 8.40 8.18 1mpyA1 ASP 166 HA -0.14 -0.00 0.39 -0.75 4.63 4.12 1mpyA1 ASP 166 HB2 0.10 0.12 0.18 -0.04 2.71 3.07 1mpyA1 ASP 166 HB3 0.11 -0.01 -0.01 -0.04 2.70 2.75 1mpyA1 LEU 167 H -0.00 0.45 -0.22 -0.55 8.37 8.05 1mpyA1 LEU 167 HA -0.41 0.01 0.40 -0.75 4.35 3.60 1mpyA1 LEU 167 HB2 0.04 0.08 0.13 -0.04 1.64 1.85 1mpyA1 LEU 167 HB3 0.09 0.05 0.19 -0.04 1.64 1.93 1mpyA1 LEU 167 HG 0.02 -0.02 -0.01 -0.04 1.64 1.58 1mpyA1 LEU 167 HD13 -0.11 -0.02 -0.21 -0.04 0.93 0.55 1mpyA1 LEU 167 HD23 -0.44 -0.01 0.00 -0.04 0.89 0.40 1mpyA1 PHE 168 H 0.11 0.67 -0.09 -0.55 8.34 8.48 1mpyA1 PHE 168 HA -0.25 0.01 0.36 -0.75 4.62 3.98 1mpyA1 PHE 168 HB2 -0.35 0.10 0.04 -0.04 3.15 2.90 1mpyA1 PHE 168 HB3 -0.53 -0.02 -0.17 -0.04 3.06 2.30 1mpyA1 PHE 168 HD2 -1.12 0.04 -0.10 -0.04 7.28 6.05 1mpyA1 PHE 168 HE2 -0.37 -0.02 -0.12 -0.04 7.38 6.83 1mpyA1 PHE 168 HZ -1.79 -0.00 -0.12 -0.04 7.32 5.37 1mpyA1 THR 169 H -0.20 0.64 -0.02 -0.55 8.28 8.15 1mpyA1 THR 169 HA -0.01 0.08 0.49 -0.75 4.39 4.20 1mpyA1 THR 169 HB -0.15 0.03 0.06 -0.04 4.32 4.21 1mpyA1 THR 169 HG23 -0.45 0.00 -0.08 -0.04 1.22 0.65 1mpyA1 LYS 170 H -0.17 0.51 0.04 -0.55 8.42 8.25 1mpyA1 LYS 170 HA -0.08 0.04 0.30 -0.75 4.32 3.82 1mpyA1 LYS 170 HB2 -0.15 0.31 0.19 -0.04 1.87 2.18 1mpyA1 LYS 170 HB3 -0.10 -0.03 -0.04 -0.04 1.79 1.57 1mpyA1 LYS 170 HG2 0.02 -0.04 0.02 -0.04 1.46 1.43 1mpyA1 LYS 170 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 1mpyA1 LYS 170 HD2 -0.10 -0.07 0.07 -0.04 1.69 1.54 1mpyA1 LYS 170 HD3 -0.04 -0.00 0.16 -0.04 1.68 1.76 1mpyA1 LYS 170 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1mpyA1 LYS 170 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 1mpyA1 VAL 171 H -0.32 0.37 0.02 -0.55 8.24 7.75 1mpyA1 VAL 171 HA -0.20 0.13 0.73 -0.75 4.13 4.05 1mpyA1 VAL 171 HB -0.45 0.08 0.08 -0.04 2.12 1.79 1mpyA1 VAL 171 HG13 -0.25 -0.03 -0.15 -0.04 0.97 0.50 1mpyA1 VAL 171 HG23 -0.82 -0.01 0.00 -0.04 0.95 0.08 1mpyA1 LEU 172 H -0.23 0.32 -0.02 -0.55 8.37 7.90 1mpyA1 LEU 172 HA -0.14 0.11 0.68 -0.75 4.35 4.25 1mpyA1 LEU 172 HB2 -0.22 0.09 0.09 -0.04 1.64 1.57 1mpyA1 LEU 172 HB3 -0.10 -0.08 0.04 -0.04 1.64 1.46 1mpyA1 LEU 172 HG -0.51 0.10 -0.12 -0.04 1.64 1.07 1mpyA1 LEU 172 HD13 -0.70 -0.03 -0.13 -0.04 0.93 0.03 1mpyA1 LEU 172 HD23 -0.27 -0.01 -0.29 -0.04 0.89 0.28 1mpyA1 GLY 173 H -0.06 0.29 -0.35 -0.55 8.43 7.76 1mpyA1 GLY 173 HA2 -0.02 0.17 0.39 -0.51 4.01 4.04 1mpyA1 GLY 173 HA3 -0.06 -0.18 0.41 -0.51 4.01 3.67 1mpyA1 PHE 174 H 0.18 0.25 0.05 -0.55 8.34 8.26 1mpyA1 PHE 174 HA -0.04 0.27 0.71 -0.75 4.62 4.82 1mpyA1 PHE 174 HB2 -0.01 -0.05 -0.41 -0.04 3.15 2.65 1mpyA1 PHE 174 HB3 -0.01 -0.09 -0.22 -0.04 3.06 2.69 1mpyA1 PHE 174 HD2 -0.15 -0.00 -0.42 -0.04 7.28 6.67 1mpyA1 PHE 174 HE2 -0.40 -0.05 -0.20 -0.04 7.38 6.68 1mpyA1 PHE 174 HZ -1.30 -0.03 -0.19 -0.04 7.32 5.76 1mpyA1 TYR 175 H 0.04 0.51 0.24 -0.55 8.29 8.53 1mpyA1 TYR 175 HA 0.06 0.12 0.81 -0.75 4.56 4.79 1mpyA1 TYR 175 HB2 0.05 0.05 0.02 -0.04 3.06 3.14 1mpyA1 TYR 175 HB3 0.02 0.07 -0.22 -0.04 2.98 2.80 1mpyA1 TYR 175 HD2 0.01 0.16 -0.38 -0.04 7.15 6.90 1mpyA1 TYR 175 HE2 -0.03 0.07 -0.41 -0.04 6.85 6.44 1mpyA1 LEU 176 H 0.25 0.17 0.07 -0.55 8.37 8.32 1mpyA1 LEU 176 HA 0.17 0.02 0.54 -0.75 4.35 4.32 1mpyA1 LEU 176 HB2 0.37 -0.03 0.12 -0.04 1.64 2.05 1mpyA1 LEU 176 HB3 0.21 0.07 0.09 -0.04 1.64 1.97 1mpyA1 LEU 176 HG 0.37 -0.08 -0.04 -0.04 1.64 1.86 1mpyA1 LEU 176 HD13 0.06 -0.01 -0.13 -0.04 0.93 0.82 1mpyA1 LEU 176 HD23 0.15 -0.02 -0.05 -0.04 0.89 0.93 1mpyA1 ALA 177 H 0.05 0.53 0.54 -0.55 8.40 8.97 1mpyA1 ALA 177 HA 0.17 0.09 0.52 -0.75 4.34 4.37 1mpyA1 ALA 177 HB3 -0.02 -0.03 0.08 -0.04 1.41 1.40 1mpyA1 GLU 178 H 0.14 0.33 0.34 -0.55 8.60 8.87 1mpyA1 GLU 178 HA 0.07 0.25 0.99 -0.75 4.29 4.84 1mpyA1 GLU 178 HB2 -0.20 -0.08 -0.03 -0.04 2.09 1.74 1mpyA1 GLU 178 HB3 -0.04 0.02 0.09 -0.04 1.99 2.01 1mpyA1 GLU 178 HG2 0.03 0.12 -0.35 -0.04 2.34 2.09 1mpyA1 GLU 178 HG3 0.00 0.10 -0.08 -0.04 2.34 2.33 1mpyA1 GLN 179 H 0.09 0.64 0.31 -0.55 8.47 8.97 1mpyA1 GLN 179 HA 0.17 0.13 0.67 -0.75 4.36 4.58 1mpyA1 GLN 179 HB2 0.03 -0.01 0.15 -0.04 2.15 2.28 1mpyA1 GLN 179 HB3 0.06 0.04 -0.28 -0.04 2.02 1.80 1mpyA1 GLN 179 HG2 0.05 0.19 -0.14 -0.04 2.40 2.46 1mpyA1 GLN 179 HG3 0.03 -0.12 -0.37 -0.04 2.39 1.89 1mpyA1 GLN 179 HE21 0.00 0.01 -0.11 -0.04 6.97 6.83 1mpyA1 GLN 179 HE22 0.01 0.02 -0.22 -0.04 7.69 7.46 1mpyA1 VAL 180 H 0.08 0.49 0.30 -0.55 8.24 8.56 1mpyA1 VAL 180 HA 0.13 0.33 0.93 -0.75 4.13 4.77 1mpyA1 VAL 180 HB 0.13 0.03 -0.06 -0.04 2.12 2.17 1mpyA1 VAL 180 HG13 0.09 -0.03 -0.06 -0.04 0.97 0.94 1mpyA1 VAL 180 HG23 0.09 -0.02 -0.31 -0.04 0.95 0.67 1mpyA1 LEU 181 H 0.05 0.50 0.33 -0.55 8.37 8.71 1mpyA1 LEU 181 HA 0.01 0.09 1.01 -0.75 4.35 4.71 1mpyA1 LEU 181 HB2 -0.01 -0.04 -0.45 -0.04 1.64 1.09 1mpyA1 LEU 181 HB3 -0.02 -0.02 -0.32 -0.04 1.64 1.24 1mpyA1 LEU 181 HG -0.01 0.05 -0.15 -0.04 1.64 1.49 1mpyA1 LEU 181 HD13 -0.01 0.01 -0.18 -0.04 0.93 0.70 1mpyA1 LEU 181 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1mpyA1 ASP 182 H -0.01 0.56 0.22 -0.55 8.40 8.63 1mpyA1 ASP 182 HA 0.02 0.03 0.74 -0.75 4.63 4.67 1mpyA1 ASP 182 HB2 0.00 -0.09 0.23 -0.04 2.71 2.81 1mpyA1 ASP 182 HB3 0.00 0.10 0.14 -0.04 2.70 2.90 1mpyA1 GLU 183 H 0.01 0.17 0.18 -0.55 8.60 8.42 1mpyA1 GLU 183 HA 0.00 0.11 0.37 -0.75 4.29 4.02 1mpyA1 GLU 183 HB2 0.00 0.07 0.00 -0.04 2.09 2.12 1mpyA1 GLU 183 HB3 0.00 0.07 0.13 -0.04 1.99 2.15 1mpyA1 GLU 183 HG2 0.01 0.09 0.07 -0.04 2.34 2.47 1mpyA1 GLU 183 HG3 0.01 -0.09 0.17 -0.04 2.34 2.39 1mpyA1 ASN 184 H -0.01 0.01 -0.27 -0.55 8.53 7.71 1mpyA1 ASN 184 HA -0.01 0.20 0.51 -0.75 4.76 4.70 1mpyA1 ASN 184 HB2 -0.02 -0.06 0.02 -0.04 2.88 2.77 1mpyA1 ASN 184 HB3 -0.01 0.08 0.13 -0.04 2.79 2.95 1mpyA1 ASN 184 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 1mpyA1 ASN 184 HD22 -0.01 0.07 -0.02 -0.04 7.74 7.74 1mpyA1 GLY 185 H -0.01 0.51 -0.66 -0.55 8.43 7.73 1mpyA1 GLY 185 HA2 -0.01 0.06 0.18 -0.51 4.01 3.72 1mpyA1 GLY 185 HA3 -0.02 0.08 0.31 -0.51 4.01 3.88 1mpyA1 THR 186 H -0.02 -0.10 -0.51 -0.55 8.28 7.09 1mpyA1 THR 186 HA -0.04 0.17 0.57 -0.75 4.39 4.33 1mpyA1 THR 186 HB -0.05 -0.17 0.05 -0.04 4.32 4.12 1mpyA1 THR 186 HG23 -0.07 0.03 -0.15 -0.04 1.22 0.98 1mpyA1 ARG 187 H -0.06 0.21 0.15 -0.55 8.46 8.21 1mpyA1 ARG 187 HA -0.03 0.08 0.57 -0.75 4.34 4.20 1mpyA1 ARG 187 HB2 -0.11 0.07 0.09 -0.04 1.90 1.91 1mpyA1 ARG 187 HB3 -0.12 -0.04 0.16 -0.04 1.80 1.76 1mpyA1 ARG 187 HG2 -0.08 -0.08 -0.32 -0.04 1.67 1.15 1mpyA1 ARG 187 HG3 -0.06 0.05 -0.02 -0.04 1.67 1.61 1mpyA1 ARG 187 HD2 -0.37 -0.04 -0.08 -0.04 3.22 2.69 1mpyA1 ARG 187 HD3 -0.21 -0.01 -0.09 -0.04 3.22 2.87 1mpyA1 VAL 188 H -0.00 0.50 0.59 -0.55 8.24 8.77 1mpyA1 VAL 188 HA -0.02 0.10 0.68 -0.75 4.13 4.14 1mpyA1 VAL 188 HB 0.01 -0.03 0.09 -0.04 2.12 2.15 1mpyA1 VAL 188 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 1mpyA1 VAL 188 HG23 -0.04 -0.01 0.00 -0.04 0.95 0.87 1mpyA1 ALA 189 H 0.02 0.32 0.15 -0.55 8.40 8.34 1mpyA1 ALA 189 HA -0.03 0.29 0.77 -0.75 4.34 4.61 1mpyA1 ALA 189 HB3 0.05 -0.00 -0.04 -0.04 1.41 1.38 1mpyA1 GLN 190 H -0.09 0.52 0.31 -0.55 8.47 8.66 1mpyA1 GLN 190 HA 0.11 0.24 1.05 -0.75 4.36 4.99 1mpyA1 GLN 190 HB2 0.09 0.06 -0.02 -0.04 2.15 2.24 1mpyA1 GLN 190 HB3 -0.04 0.01 -0.09 -0.04 2.02 1.87 1mpyA1 GLN 190 HG2 0.01 0.03 0.20 -0.04 2.40 2.59 1mpyA1 GLN 190 HG3 0.07 -0.02 -0.04 -0.04 2.39 2.36 1mpyA1 GLN 190 HE21 -0.19 0.19 0.05 -0.04 6.97 6.99 1mpyA1 GLN 190 HE22 -0.31 -0.05 -0.06 -0.04 7.69 7.23 1mpyA1 PHE 191 H 0.26 0.78 0.29 -0.55 8.34 9.11 1mpyA1 PHE 191 HA -0.17 0.12 1.01 -0.75 4.62 4.83 1mpyA1 PHE 191 HB2 -0.06 -0.06 0.20 -0.04 3.15 3.18 1mpyA1 PHE 191 HB3 -0.11 0.14 0.06 -0.04 3.06 3.10 1mpyA1 PHE 191 HD2 -0.54 0.02 -0.34 -0.04 7.28 6.38 1mpyA1 PHE 191 HE2 -0.34 -0.00 -0.26 -0.04 7.38 6.74 1mpyA1 PHE 191 HZ -0.25 0.02 -0.20 -0.04 7.32 6.84 1mpyA1 LEU 192 H -0.04 0.54 0.33 -0.55 8.37 8.66 1mpyA1 LEU 192 HA 0.05 0.25 1.08 -0.75 4.35 4.98 1mpyA1 LEU 192 HB2 0.06 -0.03 -0.05 -0.04 1.64 1.58 1mpyA1 LEU 192 HB3 0.19 0.05 -0.15 -0.04 1.64 1.68 1mpyA1 LEU 192 HG 0.02 -0.09 -0.29 -0.04 1.64 1.24 1mpyA1 LEU 192 HD13 -0.19 -0.01 -0.19 -0.04 0.93 0.50 1mpyA1 LEU 192 HD23 0.16 0.01 -0.26 -0.04 0.89 0.75 1mpyA1 SER 193 H -0.27 0.69 0.33 -0.55 8.46 8.67 1mpyA1 SER 193 HA -0.05 -0.07 0.94 -0.75 4.49 4.57 1mpyA1 SER 193 HB2 -0.34 -0.15 -0.19 -0.04 3.95 3.23 1mpyA1 SER 193 HB3 -0.17 0.17 -0.31 -0.04 3.93 3.57 1mpyA1 LEU 194 H -0.21 -0.02 0.14 -0.55 8.37 7.73 1mpyA1 LEU 194 HA -0.44 0.27 0.94 -0.75 4.35 4.37 1mpyA1 LEU 194 HB2 -0.26 -0.16 0.13 -0.04 1.64 1.31 1mpyA1 LEU 194 HB3 -0.25 0.19 0.03 -0.04 1.64 1.56 1mpyA1 LEU 194 HG -0.46 0.06 -0.44 -0.04 1.64 0.76 1mpyA1 LEU 194 HD13 -1.37 0.03 -0.05 -0.04 0.93 -0.50 1mpyA1 LEU 194 HD23 -0.56 -0.06 -0.20 -0.04 0.89 0.02 1mpyA1 SER 195 H -0.10 -0.19 0.12 -0.55 8.46 7.75 1mpyA1 SER 195 HA 0.09 0.32 1.03 -0.75 4.49 5.18 1mpyA1 SER 195 HB2 -0.05 0.13 -0.02 -0.04 3.95 3.97 1mpyA1 SER 195 HB3 -0.05 -0.24 0.24 -0.04 3.93 3.84 1mpyA1 THR 196 H -0.07 -0.06 0.24 -0.55 8.28 7.84 1mpyA1 THR 196 HA -0.16 0.64 1.11 -0.75 4.39 5.22 1mpyA1 THR 196 HB -0.20 -0.07 0.10 -0.04 4.32 4.10 1mpyA1 THR 196 HG23 -0.62 0.05 -0.03 -0.04 1.22 0.59 1mpyA1 LYS 197 H -0.08 -0.12 0.17 -0.55 8.42 7.83 1mpyA1 LYS 197 HA -0.03 0.10 0.50 -0.75 4.32 4.14 1mpyA1 LYS 197 HB2 -0.08 -0.10 0.03 -0.04 1.87 1.69 1mpyA1 LYS 197 HB3 -0.08 0.06 -0.06 -0.04 1.79 1.67 1mpyA1 LYS 197 HG2 -0.06 0.03 0.05 -0.04 1.46 1.44 1mpyA1 LYS 197 HG3 -0.07 -0.08 0.11 -0.04 1.46 1.37 1mpyA1 LYS 197 HD2 -0.08 0.04 0.07 -0.04 1.69 1.67 1mpyA1 LYS 197 HD3 -0.07 -0.03 0.10 -0.04 1.68 1.64 1mpyA1 LYS 197 HE2 -0.07 0.03 -0.04 -0.04 2.99 2.87 1mpyA1 LYS 197 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.87 1mpyA1 ALA 198 H -0.01 0.18 0.19 -0.55 8.40 8.22 1mpyA1 ALA 198 HA 0.00 0.07 0.20 -0.75 4.34 3.86 1mpyA1 ALA 198 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 1mpyA1 HIS 199 H -0.15 0.09 -0.51 -0.55 8.41 7.29 1mpyA1 HIS 199 HA -0.05 0.13 0.02 -0.75 4.63 3.97 1mpyA1 HIS 199 HB2 -0.01 0.08 0.01 -0.04 3.26 3.30 1mpyA1 HIS 199 HB3 0.10 0.23 -0.24 -0.04 3.20 3.24 1mpyA1 HIS 199 HD2 -0.24 -0.01 -0.54 -0.04 6.97 6.13 1mpyA1 HIS 199 HE1 -0.14 0.02 -0.23 -0.04 7.75 7.35 1mpyA1 ASP 200 H 0.13 0.68 0.40 -0.55 8.40 9.07 1mpyA1 ASP 200 HA 0.05 0.20 0.85 -0.75 4.63 4.97 1mpyA1 ASP 200 HB2 0.20 0.05 0.11 -0.04 2.71 3.03 1mpyA1 ASP 200 HB3 0.24 0.03 0.10 -0.04 2.70 3.03 1mpyA1 VAL 201 H 0.16 0.41 0.29 -0.55 8.24 8.54 1mpyA1 VAL 201 HA 0.01 0.16 0.52 -0.75 4.13 4.05 1mpyA1 VAL 201 HB 0.33 0.14 -0.03 -0.04 2.12 2.52 1mpyA1 VAL 201 HG13 -0.05 -0.02 -0.16 -0.04 0.97 0.70 1mpyA1 VAL 201 HG23 -0.37 0.01 0.04 -0.04 0.95 0.58 1mpyA1 ALA 202 H -0.53 0.43 0.35 -0.55 8.40 8.10 1mpyA1 ALA 202 HA -0.50 0.20 0.82 -0.75 4.34 4.11 1mpyA1 ALA 202 HB3 -1.22 -0.00 -0.01 -0.04 1.41 0.14 1mpyA1 PHE 203 H -0.28 0.53 0.33 -0.55 8.34 8.37 1mpyA1 PHE 203 HA -0.32 0.42 1.14 -0.75 4.62 5.10 1mpyA1 PHE 203 HB2 -0.23 -0.07 0.08 -0.04 3.15 2.89 1mpyA1 PHE 203 HB3 -0.19 0.00 -0.05 -0.04 3.06 2.78 1mpyA1 PHE 203 HD2 -0.30 0.02 -0.14 -0.04 7.28 6.82 1mpyA1 PHE 203 HE2 -0.50 0.00 -0.18 -0.04 7.38 6.66 1mpyA1 PHE 203 HZ -0.96 0.04 -0.14 -0.04 7.32 6.22 1mpyA1 ILE 204 H -0.31 0.67 0.39 -0.55 8.25 8.45 1mpyA1 ILE 204 HA -0.19 0.12 1.05 -0.75 4.18 4.41 1mpyA1 ILE 204 HB -1.20 -0.01 0.06 -0.04 1.89 0.70 1mpyA1 ILE 204 HG12 -0.14 -0.01 -0.07 -0.04 1.49 1.23 1mpyA1 ILE 204 HG13 -0.34 -0.10 -0.26 -0.04 1.21 0.46 1mpyA1 ILE 204 HG23 -0.44 0.05 -0.10 -0.04 0.93 0.40 1mpyA1 ILE 204 HD13 -0.01 0.00 -0.13 -0.04 0.88 0.71 1mpyA1 HIS 205 H -0.00 0.61 0.36 -0.55 8.41 8.83 1mpyA1 HIS 205 HA -0.03 0.09 0.55 -0.75 4.63 4.49 1mpyA1 HIS 205 HB2 -0.03 -0.01 0.19 -0.04 3.26 3.37 1mpyA1 HIS 205 HB3 -0.02 -0.05 0.20 -0.04 3.20 3.28 1mpyA1 HIS 205 HD2 -0.01 -0.06 0.09 -0.04 6.97 6.94 1mpyA1 HIS 205 HE1 -0.00 -0.04 -0.13 -0.04 7.75 7.53 1mpyA1 HIS 206 H -0.56 0.69 0.49 -0.55 8.41 8.47 1mpyA1 HIS 206 HA -0.05 0.10 0.68 -0.75 4.63 4.61 1mpyA1 HIS 206 HB2 0.10 0.06 -0.26 -0.04 3.26 3.12 1mpyA1 HIS 206 HB3 0.01 0.05 -0.17 -0.04 3.20 3.05 1mpyA1 HIS 206 HD2 0.19 0.04 0.09 -0.04 6.97 7.25 1mpyA1 HIS 206 HE1 0.02 -0.00 -0.07 -0.04 7.75 7.65 1mpyA1 PRO 207 HA -0.16 0.08 0.54 -0.51 4.44 4.38 1mpyA1 PRO 207 HB2 -0.21 0.03 0.03 -0.04 2.28 2.10 1mpyA1 PRO 207 HB3 -0.07 0.00 0.14 -0.04 2.02 2.05 1mpyA1 PRO 207 HG2 -0.05 0.04 0.06 -0.04 2.03 2.03 1mpyA1 PRO 207 HG3 0.03 0.01 0.01 -0.04 2.03 2.05 1mpyA1 PRO 207 HD2 -0.56 0.14 0.16 -0.04 3.68 3.38 1mpyA1 PRO 207 HD3 -0.06 0.15 0.16 -0.04 3.65 3.86 1mpyA1 GLU 208 H -0.33 0.11 -0.71 -0.55 8.60 7.13 1mpyA1 GLU 208 HA -0.06 0.18 0.97 -0.75 4.29 4.63 1mpyA1 GLU 208 HB2 0.20 -0.03 -0.05 -0.04 2.09 2.17 1mpyA1 GLU 208 HB3 0.07 0.11 -0.04 -0.04 1.99 2.10 1mpyA1 GLU 208 HG2 -0.04 0.05 -0.02 -0.04 2.34 2.28 1mpyA1 GLU 208 HG3 -0.15 -0.06 -0.26 -0.04 2.34 1.83 1mpyA1 LYS 209 H -0.02 0.13 0.14 -0.55 8.42 8.12 1mpyA1 LYS 209 HA -0.03 0.12 0.90 -0.75 4.32 4.55 1mpyA1 LYS 209 HB2 -0.05 0.01 0.09 -0.04 1.87 1.87 1mpyA1 LYS 209 HB3 -0.08 0.01 -0.05 -0.04 1.79 1.63 1mpyA1 LYS 209 HG2 -0.02 -0.13 -0.10 -0.04 1.46 1.17 1mpyA1 LYS 209 HG3 -0.02 0.01 -0.04 -0.04 1.46 1.37 1mpyA1 LYS 209 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.62 1mpyA1 LYS 209 HD3 -0.01 0.07 -0.08 -0.04 1.68 1.62 1mpyA1 LYS 209 HE2 0.00 -0.17 -0.03 -0.04 2.99 2.76 1mpyA1 LYS 209 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1mpyA1 GLY 210 H -0.53 0.45 0.30 -0.55 8.43 8.10 1mpyA1 GLY 210 HA2 -0.85 -0.06 0.02 -0.51 4.01 2.61 1mpyA1 GLY 210 HA3 -0.23 0.10 0.23 -0.51 4.01 3.60 1mpyA1 ARG 211 H -0.01 0.28 -0.32 -0.55 8.46 7.86 1mpyA1 ARG 211 HA 0.01 0.05 0.53 -0.75 4.34 4.18 1mpyA1 ARG 211 HB2 0.11 0.09 0.05 -0.04 1.90 2.11 1mpyA1 ARG 211 HB3 -0.02 -0.06 -0.05 -0.04 1.80 1.63 1mpyA1 ARG 211 HG2 0.11 0.07 -0.36 -0.04 1.67 1.45 1mpyA1 ARG 211 HG3 0.22 -0.04 -0.13 -0.04 1.67 1.67 1mpyA1 ARG 211 HD2 0.00 -0.03 -0.14 -0.04 3.22 3.01 1mpyA1 ARG 211 HD3 0.03 0.11 -0.10 -0.04 3.22 3.21 1mpyA1 LEU 212 H -0.01 0.12 0.25 -0.55 8.37 8.18 1mpyA1 LEU 212 HA 0.03 0.16 0.89 -0.75 4.35 4.67 1mpyA1 LEU 212 HB2 0.00 0.05 0.09 -0.04 1.64 1.74 1mpyA1 LEU 212 HB3 -0.04 -0.15 0.21 -0.04 1.64 1.62 1mpyA1 LEU 212 HG -0.04 -0.02 -0.08 -0.04 1.64 1.46 1mpyA1 LEU 212 HD13 -0.04 -0.00 -0.24 -0.04 0.93 0.60 1mpyA1 LEU 212 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.72 1mpyA1 HIS 213 H 0.01 0.45 0.34 -0.55 8.41 8.66 1mpyA1 HIS 213 HA -0.24 0.16 0.80 -0.75 4.63 4.59 1mpyA1 HIS 213 HB2 -0.10 -0.05 -0.04 -0.04 3.26 3.02 1mpyA1 HIS 213 HB3 -0.17 -0.01 -0.00 -0.04 3.20 2.98 1mpyA1 HIS 213 HD2 -1.30 0.01 -0.01 -0.04 6.97 5.62 1mpyA1 HIS 213 HE1 -0.01 -0.10 -0.09 -0.04 7.75 7.51 1mpyA1 HIS 214 H -0.14 0.33 0.24 -0.55 8.41 8.29 1mpyA1 HIS 214 HA -0.12 0.22 0.36 -0.75 4.63 4.33 1mpyA1 HIS 214 HB2 -0.21 0.04 -0.19 -0.04 3.26 2.86 1mpyA1 HIS 214 HB3 -0.25 0.20 -0.16 -0.04 3.20 2.95 1mpyA1 HIS 214 HD2 -0.09 0.01 -0.68 -0.04 6.97 6.16 1mpyA1 HIS 214 HE1 0.17 0.02 -0.19 -0.04 7.75 7.70 1mpyA1 VAL 215 H 0.08 0.50 0.26 -0.55 8.24 8.53 1mpyA1 VAL 215 HA 0.03 0.13 0.97 -0.75 4.13 4.51 1mpyA1 VAL 215 HB 0.02 -0.04 -0.03 -0.04 2.12 2.03 1mpyA1 VAL 215 HG13 0.17 0.03 0.02 -0.04 0.97 1.15 1mpyA1 VAL 215 HG23 0.03 0.02 -0.04 -0.04 0.95 0.92 1mpyA1 SER 216 H -0.14 0.86 0.36 -0.55 8.46 9.00 1mpyA1 SER 216 HA 0.06 0.30 1.32 -0.75 4.49 5.42 1mpyA1 SER 216 HB2 -0.94 -0.17 -0.08 -0.04 3.95 2.71 1mpyA1 SER 216 HB3 -0.13 0.07 -0.17 -0.04 3.93 3.66 1mpyA1 PHE 217 H 0.33 0.66 0.36 -0.55 8.34 9.13 1mpyA1 PHE 217 HA 0.23 0.15 1.06 -0.75 4.62 5.30 1mpyA1 PHE 217 HB2 0.19 0.06 0.12 -0.04 3.15 3.49 1mpyA1 PHE 217 HB3 0.18 0.00 0.01 -0.04 3.06 3.21 1mpyA1 PHE 217 HD2 0.18 0.03 -0.21 -0.04 7.28 7.24 1mpyA1 PHE 217 HE2 0.15 -0.03 -0.18 -0.04 7.38 7.29 1mpyA1 PHE 217 HZ -0.03 -0.02 -0.14 -0.04 7.32 7.08 1mpyA1 HIS 218 H 0.32 0.59 0.38 -0.55 8.41 9.16 1mpyA1 HIS 218 HA 0.03 0.19 0.90 -0.75 4.63 5.00 1mpyA1 HIS 218 HB2 0.07 0.02 0.11 -0.04 3.26 3.41 1mpyA1 HIS 218 HB3 0.00 -0.12 0.14 -0.04 3.20 3.18 1mpyA1 HIS 218 HD2 -0.07 -0.08 -0.19 -0.04 6.97 6.58 1mpyA1 HIS 218 HE1 -0.33 -0.16 0.06 -0.04 7.75 7.28 1mpyA1 LEU 219 H -0.52 0.80 0.43 -0.55 8.37 8.53 1mpyA1 LEU 219 HA -0.01 0.14 0.75 -0.75 4.35 4.48 1mpyA1 LEU 219 HB2 -0.02 -0.04 -0.04 -0.04 1.64 1.50 1mpyA1 LEU 219 HB3 -0.06 -0.06 -0.18 -0.04 1.64 1.30 1mpyA1 LEU 219 HG 0.01 0.04 0.03 -0.04 1.64 1.68 1mpyA1 LEU 219 HD13 0.09 0.05 -0.12 -0.04 0.93 0.90 1mpyA1 LEU 219 HD23 -0.00 -0.02 -0.23 -0.04 0.89 0.60 1mpyA1 GLU 220 H -0.01 0.19 0.13 -0.55 8.60 8.37 1mpyA1 GLU 220 HA -0.06 0.12 0.63 -0.75 4.29 4.22 1mpyA1 GLU 220 HB2 0.07 0.07 0.14 -0.04 2.09 2.33 1mpyA1 GLU 220 HB3 0.03 -0.04 0.18 -0.04 1.99 2.12 1mpyA1 GLU 220 HG2 0.05 -0.05 -0.12 -0.04 2.34 2.17 1mpyA1 GLU 220 HG3 0.07 0.00 0.07 -0.04 2.34 2.44 1mpyA1 THR 221 H -0.01 0.09 0.07 -0.55 8.28 7.89 1mpyA1 THR 221 HA 0.05 0.39 1.14 -0.75 4.39 5.21 1mpyA1 THR 221 HB 0.09 -0.08 0.15 -0.04 4.32 4.44 1mpyA1 THR 221 HG23 0.04 0.05 -0.10 -0.04 1.22 1.17 1mpyA1 TRP 222 H 0.26 0.26 0.18 -0.55 7.97 8.13 1mpyA1 TRP 222 HA -0.02 0.13 0.34 -0.75 4.62 4.31 1mpyA1 TRP 222 HB2 0.00 0.09 0.14 -0.04 3.23 3.42 1mpyA1 TRP 222 HB3 -0.00 -0.02 0.13 -0.04 3.23 3.30 1mpyA1 TRP 222 HD1 0.01 -0.00 -0.04 -0.04 7.22 7.14 1mpyA1 TRP 222 HE1 0.01 0.03 -0.03 -0.04 10.20 10.16 1mpyA1 TRP 222 HE3 0.00 -0.06 0.02 -0.04 7.59 7.52 1mpyA1 TRP 222 HZ2 0.04 0.03 -0.05 -0.04 7.44 7.42 1mpyA1 TRP 222 HZ3 0.02 0.04 -0.05 -0.04 7.13 7.10 1mpyA1 TRP 222 HH2 0.07 0.15 -0.34 -0.04 7.19 7.02 1mpyA1 GLU 223 H 0.09 0.10 -0.13 -0.55 8.60 8.12 1mpyA1 GLU 223 HA -0.23 0.14 0.51 -0.75 4.29 3.96 1mpyA1 GLU 223 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.06 1mpyA1 GLU 223 HB3 -0.06 0.07 -0.01 -0.04 1.99 1.95 1mpyA1 GLU 223 HG2 -0.08 0.04 0.03 -0.04 2.34 2.29 1mpyA1 GLU 223 HG3 0.04 -0.03 0.01 -0.04 2.34 2.31 1mpyA1 ASP 224 H -0.02 0.11 -0.48 -0.55 8.40 7.46 1mpyA1 ASP 224 HA -0.08 0.14 0.50 -0.75 4.63 4.44 1mpyA1 ASP 224 HB2 -0.02 0.18 0.15 -0.04 2.71 2.98 1mpyA1 ASP 224 HB3 -0.04 0.09 -0.02 -0.04 2.70 2.70 1mpyA1 LEU 225 H -0.05 0.34 -0.19 -0.55 8.37 7.92 1mpyA1 LEU 225 HA -0.06 0.05 0.30 -0.75 4.35 3.89 1mpyA1 LEU 225 HB2 -0.08 0.14 0.13 -0.04 1.64 1.79 1mpyA1 LEU 225 HB3 -0.16 0.01 -0.10 -0.04 1.64 1.34 1mpyA1 LEU 225 HG 0.35 -0.02 -0.15 -0.04 1.64 1.79 1mpyA1 LEU 225 HD13 0.14 0.03 -0.23 -0.04 0.93 0.83 1mpyA1 LEU 225 HD23 0.06 0.01 -0.29 -0.04 0.89 0.62 1mpyA1 LEU 226 H -0.31 0.25 -0.39 -0.55 8.37 7.37 1mpyA1 LEU 226 HA -0.30 0.05 0.43 -0.75 4.35 3.78 1mpyA1 LEU 226 HB2 -0.51 0.03 0.11 -0.04 1.64 1.24 1mpyA1 LEU 226 HB3 -0.26 0.13 0.15 -0.04 1.64 1.62 1mpyA1 LEU 226 HG -0.17 0.00 -0.19 -0.04 1.64 1.24 1mpyA1 LEU 226 HD13 -0.22 -0.01 0.04 -0.04 0.93 0.70 1mpyA1 LEU 226 HD23 -0.19 -0.00 -0.01 -0.04 0.89 0.66 1mpyA1 ARG 227 H -0.15 0.44 -0.16 -0.55 8.46 8.04 1mpyA1 ARG 227 HA -0.11 0.01 0.41 -0.75 4.34 3.90 1mpyA1 ARG 227 HB2 -0.10 0.01 0.14 -0.04 1.90 1.91 1mpyA1 ARG 227 HB3 -0.10 0.13 0.14 -0.04 1.80 1.93 1mpyA1 ARG 227 HG2 -0.09 -0.02 -0.14 -0.04 1.67 1.38 1mpyA1 ARG 227 HG3 -0.09 -0.05 0.04 -0.04 1.67 1.53 1mpyA1 ARG 227 HD2 -0.09 -0.06 -0.01 -0.04 3.22 3.02 1mpyA1 ARG 227 HD3 -0.09 0.06 -0.03 -0.04 3.22 3.12 1mpyA1 ALA 228 H -0.13 0.44 -0.38 -0.55 8.40 7.78 1mpyA1 ALA 228 HA -0.14 0.04 0.38 -0.75 4.34 3.86 1mpyA1 ALA 228 HB3 -0.13 0.07 0.05 -0.04 1.41 1.36 1mpyA1 ALA 229 H -0.16 0.44 -0.20 -0.55 8.40 7.93 1mpyA1 ALA 229 HA -0.16 -0.01 0.39 -0.75 4.34 3.80 1mpyA1 ALA 229 HB3 -0.14 0.04 0.12 -0.04 1.41 1.39 1mpyA1 ASP 230 H -0.12 0.44 -0.28 -0.55 8.40 7.88 1mpyA1 ASP 230 HA -0.08 0.02 0.48 -0.75 4.63 4.30 1mpyA1 ASP 230 HB2 -0.09 0.17 0.15 -0.04 2.71 2.89 1mpyA1 ASP 230 HB3 -0.07 -0.05 0.02 -0.04 2.70 2.56 1mpyA1 LEU 231 H -0.12 0.50 -0.14 -0.55 8.37 8.07 1mpyA1 LEU 231 HA -0.08 0.00 0.38 -0.75 4.35 3.90 1mpyA1 LEU 231 HB2 -0.14 0.14 0.18 -0.04 1.64 1.77 1mpyA1 LEU 231 HB3 -0.12 -0.05 -0.00 -0.04 1.64 1.43 1mpyA1 LEU 231 HG -0.09 0.05 0.04 -0.04 1.64 1.60 1mpyA1 LEU 231 HD13 -0.09 0.00 -0.19 -0.04 0.93 0.61 1mpyA1 LEU 231 HD23 -0.07 -0.02 0.01 -0.04 0.89 0.77 1mpyA1 ILE 232 H -0.17 0.64 -0.11 -0.55 8.25 8.06 1mpyA1 ILE 232 HA -0.13 -0.02 0.31 -0.75 4.18 3.59 1mpyA1 ILE 232 HB -0.17 0.10 0.12 -0.04 1.89 1.90 1mpyA1 ILE 232 HG12 -0.46 -0.07 -0.07 -0.04 1.49 0.85 1mpyA1 ILE 232 HG13 -0.45 0.15 -0.01 -0.04 1.21 0.87 1mpyA1 ILE 232 HG23 -0.05 -0.03 -0.23 -0.04 0.93 0.57 1mpyA1 ILE 232 HD13 -0.76 -0.02 -0.17 -0.04 0.88 -0.12 1mpyA1 SER 233 H -0.08 0.46 -0.29 -0.55 8.46 8.00 1mpyA1 SER 233 HA -0.03 -0.01 0.35 -0.75 4.49 4.05 1mpyA1 SER 233 HB2 -0.05 0.00 0.16 -0.04 3.95 4.02 1mpyA1 SER 233 HB3 -0.06 0.20 0.22 -0.04 3.93 4.25 1mpyA1 MET 234 H -0.06 0.55 -0.08 -0.55 8.47 8.33 1mpyA1 MET 234 HA -0.03 0.02 0.50 -0.75 4.52 4.25 1mpyA1 MET 234 HB2 -0.05 0.04 0.14 -0.04 2.15 2.24 1mpyA1 MET 234 HB3 -0.04 -0.06 -0.00 -0.04 2.03 1.89 1mpyA1 MET 234 HG2 -0.04 -0.06 0.02 -0.04 2.63 2.51 1mpyA1 MET 234 HG3 -0.05 0.16 0.05 -0.04 2.56 2.68 1mpyA1 MET 234 HE3 -0.04 -0.01 -0.03 -0.04 2.10 1.99 1mpyA1 THR 235 H -0.05 0.70 -0.05 -0.55 8.28 8.34 1mpyA1 THR 235 HA -0.02 0.09 0.69 -0.75 4.39 4.39 1mpyA1 THR 235 HB -0.01 -0.08 0.06 -0.04 4.32 4.25 1mpyA1 THR 235 HG23 -0.04 -0.02 -0.03 -0.04 1.22 1.08 1mpyA1 ASP 236 H -0.02 0.24 -0.52 -0.55 8.40 7.56 1mpyA1 ASP 236 HA 0.00 0.07 0.32 -0.75 4.63 4.26 1mpyA1 ASP 236 HB2 -0.00 0.01 -0.42 -0.04 2.71 2.25 1mpyA1 ASP 236 HB3 0.01 -0.06 0.27 -0.04 2.70 2.87 1mpyA1 THR 237 H 0.01 0.51 0.05 -0.55 8.28 8.30 1mpyA1 THR 237 HA 0.09 0.11 0.64 -0.75 4.39 4.47 1mpyA1 THR 237 HB 0.04 -0.08 -0.04 -0.04 4.32 4.20 1mpyA1 THR 237 HG23 0.32 -0.02 0.02 -0.04 1.22 1.50 1mpyA1 SER 238 H 0.16 0.16 0.09 -0.55 8.46 8.33 1mpyA1 SER 238 HA 0.12 0.12 0.60 -0.75 4.49 4.58 1mpyA1 SER 238 HB2 0.29 -0.07 0.11 -0.04 3.95 4.24 1mpyA1 SER 238 HB3 0.16 0.04 -0.03 -0.04 3.93 4.06 1mpyA1 ILE 239 H 0.13 0.22 0.15 -0.55 8.25 8.20 1mpyA1 ILE 239 HA 0.20 0.09 0.87 -0.75 4.18 4.59 1mpyA1 ILE 239 HB 0.04 0.02 -0.04 -0.04 1.89 1.87 1mpyA1 ILE 239 HG12 0.08 -0.07 -0.46 -0.04 1.49 1.00 1mpyA1 ILE 239 HG13 0.09 0.15 -0.03 -0.04 1.21 1.38 1mpyA1 ILE 239 HG23 0.05 0.01 0.01 -0.04 0.93 0.96 1mpyA1 ILE 239 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.72 1mpyA1 ASP 240 H 0.13 0.55 0.09 -0.55 8.40 8.62 1mpyA1 ASP 240 HA 0.27 0.12 0.71 -0.75 4.63 4.98 1mpyA1 ASP 240 HB2 -0.19 0.03 -0.16 -0.04 2.71 2.35 1mpyA1 ASP 240 HB3 0.13 -0.10 -0.07 -0.04 2.70 2.62 1mpyA1 ILE 241 H 0.19 0.27 0.19 -0.55 8.25 8.35 1mpyA1 ILE 241 HA 0.02 0.13 0.86 -0.75 4.18 4.43 1mpyA1 ILE 241 HB 0.11 -0.03 -0.14 -0.04 1.89 1.80 1mpyA1 ILE 241 HG12 -0.15 -0.03 -0.04 -0.04 1.49 1.23 1mpyA1 ILE 241 HG13 -0.08 0.15 -0.08 -0.04 1.21 1.16 1mpyA1 ILE 241 HG23 -0.01 0.01 0.02 -0.04 0.93 0.91 1mpyA1 ILE 241 HD13 -0.39 -0.02 0.04 -0.04 0.88 0.48 1mpyA1 GLY 242 H 0.00 0.10 0.04 -0.55 8.43 8.02 1mpyA1 GLY 242 HA2 0.01 0.05 0.36 -0.51 4.01 3.92 1mpyA1 GLY 242 HA3 0.01 0.04 0.28 -0.51 4.01 3.83 1mpyA1 PRO 243 HA 0.12 0.25 0.50 -0.51 4.44 4.80 1mpyA1 PRO 243 HB2 -0.25 0.00 0.06 -0.04 2.28 2.05 1mpyA1 PRO 243 HB3 -0.19 0.01 0.03 -0.04 2.02 1.83 1mpyA1 PRO 243 HG2 -0.02 0.02 0.14 -0.04 2.03 2.13 1mpyA1 PRO 243 HG3 -0.17 0.02 0.08 -0.04 2.03 1.92 1mpyA1 PRO 243 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 1mpyA1 PRO 243 HD3 -0.06 0.11 0.19 -0.04 3.65 3.85 1mpyA1 THR 244 H 0.14 0.56 0.47 -0.55 8.28 8.90 1mpyA1 THR 244 HA 0.33 0.14 0.79 -0.75 4.39 4.90 1mpyA1 THR 244 HB 0.10 0.05 -0.15 -0.04 4.32 4.28 1mpyA1 THR 244 HG23 -0.03 0.06 -0.09 -0.04 1.22 1.11 1mpyA1 ARG 245 H -0.25 0.11 0.22 -0.55 8.46 7.99 1mpyA1 ARG 245 HA -0.17 0.29 0.87 -0.75 4.34 4.57 1mpyA1 ARG 245 HB2 -0.33 -0.03 -0.11 -0.04 1.90 1.39 1mpyA1 ARG 245 HB3 -0.63 -0.15 0.05 -0.04 1.80 1.04 1mpyA1 ARG 245 HG2 -0.32 0.13 -0.18 -0.04 1.67 1.26 1mpyA1 ARG 245 HG3 -0.18 0.17 -0.24 -0.04 1.67 1.38 1mpyA1 ARG 245 HD2 -0.22 -0.10 -0.05 -0.04 3.22 2.81 1mpyA1 ARG 245 HD3 -0.30 -0.08 -0.05 -0.04 3.22 2.75 1mpyA1 HIS 246 H -0.09 0.60 0.11 -0.55 8.41 8.49 1mpyA1 HIS 246 HA -0.23 0.30 0.69 -0.75 4.63 4.64 1mpyA1 HIS 246 HB2 -0.14 -0.06 0.09 -0.04 3.26 3.11 1mpyA1 HIS 246 HB3 -0.29 0.11 0.06 -0.04 3.20 3.03 1mpyA1 HIS 246 HD2 -0.02 -0.04 -0.15 -0.04 6.97 6.72 1mpyA1 HIS 246 HE1 -0.25 -0.06 -0.09 -0.04 7.75 7.31 1mpyA1 GLY 247 H -0.34 0.33 -0.10 -0.55 8.43 7.77 1mpyA1 GLY 247 HA2 -0.10 0.05 0.54 -0.51 4.01 3.98 1mpyA1 GLY 247 HA3 -0.84 0.02 0.31 -0.51 4.01 2.99 1mpyA1 LEU 248 H -0.82 0.59 0.22 -0.55 8.37 7.80 1mpyA1 LEU 248 HA -0.48 0.04 0.37 -0.75 4.35 3.52 1mpyA1 LEU 248 HB2 -0.72 0.02 0.06 -0.04 1.64 0.96 1mpyA1 LEU 248 HB3 -0.91 -0.01 -0.11 -0.04 1.64 0.57 1mpyA1 LEU 248 HG -1.03 -0.02 -0.07 -0.04 1.64 0.48 1mpyA1 LEU 248 HD13 -0.49 0.00 -0.18 -0.04 0.93 0.22 1mpyA1 LEU 248 HD23 -0.49 0.00 -0.19 -0.04 0.89 0.17 1mpyA1 THR 249 H -0.24 0.16 0.08 -0.55 8.28 7.73 1mpyA1 THR 249 HA -0.07 0.02 0.35 -0.75 4.39 3.94 1mpyA1 THR 249 HB 0.02 -0.08 0.10 -0.04 4.32 4.32 1mpyA1 THR 249 HG23 -0.10 -0.01 -0.34 -0.04 1.22 0.74 1mpyA1 HIS 250 H -0.33 0.33 -1.28 -0.55 8.41 6.59 1mpyA1 HIS 250 HA -0.16 0.42 0.19 -0.75 4.63 4.33 1mpyA1 HIS 250 HB2 -0.04 0.06 -0.09 -0.04 3.26 3.15 1mpyA1 HIS 250 HB3 -0.14 -0.04 0.18 -0.04 3.20 3.16 1mpyA1 HIS 250 HD2 -0.50 0.03 0.07 -0.04 6.97 6.53 1mpyA1 HIS 250 HE1 0.11 -0.07 -0.03 -0.04 7.75 7.72 1mpyA1 GLY 251 H 0.09 -0.02 -0.44 -0.55 8.43 7.51 1mpyA1 GLY 251 HA2 0.13 0.37 0.31 -0.51 4.01 4.31 1mpyA1 GLY 251 HA3 0.33 -0.10 0.10 -0.51 4.01 3.83 1mpyA1 LYS 252 H 0.10 0.50 0.33 -0.55 8.42 8.80 1mpyA1 LYS 252 HA -0.02 0.23 0.82 -0.75 4.32 4.60 1mpyA1 LYS 252 HB2 0.19 -0.14 0.18 -0.04 1.87 2.06 1mpyA1 LYS 252 HB3 0.42 0.01 0.07 -0.04 1.79 2.25 1mpyA1 LYS 252 HG2 -0.39 -0.14 0.04 -0.04 1.46 0.94 1mpyA1 LYS 252 HG3 -0.56 0.04 0.03 -0.04 1.46 0.92 1mpyA1 LYS 252 HD2 -0.12 0.14 0.07 -0.04 1.69 1.73 1mpyA1 LYS 252 HD3 -0.02 0.13 0.16 -0.04 1.68 1.90 1mpyA1 LYS 252 HE2 -0.32 -0.04 0.04 -0.04 2.99 2.62 1mpyA1 LYS 252 HE3 -0.11 0.16 0.09 -0.04 2.99 3.09 1mpyA1 THR 253 H 0.08 0.62 0.32 -0.55 8.28 8.75 1mpyA1 THR 253 HA 0.19 0.28 1.14 -0.75 4.39 5.24 1mpyA1 THR 253 HB -0.08 0.01 -0.44 -0.04 4.32 3.77 1mpyA1 THR 253 HG23 -0.69 0.00 -0.25 -0.04 1.22 0.24 1mpyA1 ILE 254 H 0.18 0.46 0.29 -0.55 8.25 8.63 1mpyA1 ILE 254 HA 0.05 0.39 0.77 -0.75 4.18 4.63 1mpyA1 ILE 254 HB 0.13 -0.06 0.08 -0.04 1.89 2.00 1mpyA1 ILE 254 HG12 0.02 0.03 -0.13 -0.04 1.49 1.37 1mpyA1 ILE 254 HG13 0.06 -0.08 -0.40 -0.04 1.21 0.75 1mpyA1 ILE 254 HG23 0.05 -0.00 -0.21 -0.04 0.93 0.73 1mpyA1 ILE 254 HD13 -0.09 -0.02 -0.05 -0.04 0.88 0.68 1mpyA1 TYR 255 H 0.18 0.53 0.30 -0.55 8.29 8.75 1mpyA1 TYR 255 HA 0.03 0.31 1.05 -0.75 4.56 5.20 1mpyA1 TYR 255 HB2 0.09 -0.16 0.22 -0.04 3.06 3.17 1mpyA1 TYR 255 HB3 -0.07 0.06 0.06 -0.04 2.98 2.99 1mpyA1 TYR 255 HD2 0.17 0.05 -0.12 -0.04 7.15 7.21 1mpyA1 TYR 255 HE2 0.21 -0.02 -0.14 -0.04 6.85 6.86 1mpyA1 PHE 256 H -0.23 0.78 0.42 -0.55 8.34 8.75 1mpyA1 PHE 256 HA -0.21 -0.05 0.60 -0.75 4.62 4.21 1mpyA1 PHE 256 HB2 0.03 0.12 0.12 -0.04 3.15 3.38 1mpyA1 PHE 256 HB3 0.01 -0.00 -0.02 -0.04 3.06 3.00 1mpyA1 PHE 256 HD2 0.10 -0.00 -0.37 -0.04 7.28 6.97 1mpyA1 PHE 256 HE2 -0.03 -0.02 -0.26 -0.04 7.38 7.03 1mpyA1 PHE 256 HZ -0.01 -0.00 -0.23 -0.04 7.32 7.04 1mpyA1 PHE 257 H 0.28 0.52 0.26 -0.55 8.34 8.85 1mpyA1 PHE 257 HA -0.17 0.23 1.16 -0.75 4.62 5.09 1mpyA1 PHE 257 HB2 -0.03 -0.05 0.02 -0.04 3.15 3.06 1mpyA1 PHE 257 HB3 -0.09 0.00 -0.07 -0.04 3.06 2.86 1mpyA1 PHE 257 HD2 -0.03 0.15 -0.32 -0.04 7.28 7.04 1mpyA1 PHE 257 HE2 -0.04 0.04 -0.19 -0.04 7.38 7.14 1mpyA1 PHE 257 HZ -0.01 -0.04 -0.12 -0.04 7.32 7.11 1mpyA1 ASP 258 H -0.11 0.59 0.18 -0.55 8.40 8.51 1mpyA1 ASP 258 HA -1.45 0.18 0.67 -0.75 4.63 3.29 1mpyA1 ASP 258 HB2 -0.53 0.00 0.15 -0.04 2.71 2.29 1mpyA1 ASP 258 HB3 -0.48 0.08 0.03 -0.04 2.70 2.28 1mpyA1 PRO 259 HA -0.06 0.18 0.34 -0.51 4.44 4.39 1mpyA1 PRO 259 HB2 -0.02 -0.09 -0.05 -0.04 2.28 2.08 1mpyA1 PRO 259 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 1mpyA1 PRO 259 HG2 0.01 0.09 -0.22 -0.04 2.03 1.86 1mpyA1 PRO 259 HG3 -0.01 0.14 0.04 -0.04 2.03 2.16 1mpyA1 PRO 259 HD2 -0.13 0.03 0.14 -0.04 3.68 3.69 1mpyA1 PRO 259 HD3 -0.51 0.15 0.24 -0.04 3.65 3.48 1mpyA1 SER 260 H -0.07 -0.01 -0.57 -0.55 8.46 7.27 1mpyA1 SER 260 HA -0.04 0.27 0.98 -0.75 4.49 4.95 1mpyA1 SER 260 HB2 -0.02 0.04 0.13 -0.04 3.95 4.06 1mpyA1 SER 260 HB3 -0.03 0.09 0.26 -0.04 3.93 4.21 1mpyA1 GLY 261 H -0.04 0.53 -0.07 -0.55 8.43 8.31 1mpyA1 GLY 261 HA2 -0.10 0.03 0.26 -0.51 4.01 3.69 1mpyA1 GLY 261 HA3 -0.08 0.23 0.66 -0.51 4.01 4.32 1mpyA1 ASN 262 H -0.00 -0.08 -0.29 -0.55 8.53 7.61 1mpyA1 ASN 262 HA 0.00 0.16 0.45 -0.75 4.76 4.62 1mpyA1 ASN 262 HB2 0.03 -0.12 0.05 -0.04 2.88 2.79 1mpyA1 ASN 262 HB3 -0.00 0.07 -0.01 -0.04 2.79 2.80 1mpyA1 ASN 262 HD21 -0.03 0.38 0.22 -0.04 7.03 7.56 1mpyA1 ASN 262 HD22 0.02 -0.13 0.02 -0.04 7.74 7.61 1mpyA1 ARG 263 H -0.03 0.19 0.15 -0.55 8.46 8.22 1mpyA1 ARG 263 HA -0.37 0.18 0.86 -0.75 4.34 4.26 1mpyA1 ARG 263 HB2 -0.20 0.03 0.14 -0.04 1.90 1.83 1mpyA1 ARG 263 HB3 -0.25 0.24 0.32 -0.04 1.80 2.07 1mpyA1 ARG 263 HG2 -0.51 0.01 -0.07 -0.04 1.67 1.05 1mpyA1 ARG 263 HG3 -0.83 -0.02 0.09 -0.04 1.67 0.86 1mpyA1 ARG 263 HD2 -0.51 0.14 -0.03 -0.04 3.22 2.79 1mpyA1 ARG 263 HD3 -0.93 -0.12 -0.05 -0.04 3.22 2.08 1mpyA1 ASN 264 H -0.57 0.87 0.43 -0.55 8.53 8.72 1mpyA1 ASN 264 HA -0.10 0.19 0.96 -0.75 4.76 5.05 1mpyA1 ASN 264 HB2 -1.25 -0.03 -0.11 -0.04 2.88 1.45 1mpyA1 ASN 264 HB3 -0.46 0.04 -0.04 -0.04 2.79 2.29 1mpyA1 ASN 264 HD21 0.28 -0.09 -0.18 -0.04 7.03 6.99 1mpyA1 ASN 264 HD22 0.05 0.19 -0.11 -0.04 7.74 7.83 1mpyA1 GLU 265 H 0.05 0.47 0.38 -0.55 8.60 8.95 1mpyA1 GLU 265 HA 0.21 0.38 1.09 -0.75 4.29 5.22 1mpyA1 GLU 265 HB2 -0.23 -0.00 -0.13 -0.04 2.09 1.69 1mpyA1 GLU 265 HB3 -0.02 -0.08 -0.11 -0.04 1.99 1.74 1mpyA1 GLU 265 HG2 0.31 0.05 -0.27 -0.04 2.34 2.39 1mpyA1 GLU 265 HG3 0.46 0.02 -0.09 -0.04 2.34 2.69 1mpyA1 VAL 266 H 0.37 0.53 0.33 -0.55 8.24 8.92 1mpyA1 VAL 266 HA 0.37 0.35 0.86 -0.75 4.13 4.96 1mpyA1 VAL 266 HB 0.34 0.00 0.03 -0.04 2.12 2.44 1mpyA1 VAL 266 HG13 0.12 -0.01 -0.17 -0.04 0.97 0.86 1mpyA1 VAL 266 HG23 0.33 0.01 -0.15 -0.04 0.95 1.09 1mpyA1 PHE 267 H 0.34 0.37 0.35 -0.55 8.34 8.85 1mpyA1 PHE 267 HA 0.10 0.18 0.67 -0.75 4.62 4.81 1mpyA1 PHE 267 HB2 0.12 0.38 0.12 -0.04 3.15 3.73 1mpyA1 PHE 267 HB3 0.18 -0.10 -0.32 -0.04 3.06 2.79 1mpyA1 PHE 267 HD2 0.16 0.05 -0.17 -0.04 7.28 7.28 1mpyA1 PHE 267 HE2 0.21 -0.06 -0.19 -0.04 7.38 7.29 1mpyA1 PHE 267 HZ 0.19 0.00 -0.12 -0.04 7.32 7.35 1mpyA1 CYS 268 H 0.05 0.51 0.30 -0.55 8.50 8.81 1mpyA1 CYS 268 HA -0.75 0.18 0.92 -0.75 4.58 4.18 1mpyA1 CYS 268 HB2 -0.15 0.31 -0.02 -0.04 2.97 3.07 1mpyA1 CYS 268 HB3 -0.15 -0.05 -0.48 -0.04 2.97 2.26 1mpyA1 GLY 269 H -0.09 0.17 0.21 -0.55 8.43 8.18 1mpyA1 GLY 269 HA2 0.06 0.02 0.41 -0.51 4.01 3.99 1mpyA1 GLY 269 HA3 0.02 0.02 0.34 -0.51 4.01 3.88 1mpyA1 GLY 270 H 0.18 -0.03 0.02 -0.55 8.43 8.06 1mpyA1 GLY 270 HA2 0.16 0.20 0.39 -0.51 4.01 4.25 1mpyA1 GLY 270 HA3 0.20 -0.11 0.38 -0.51 4.01 3.97 1mpyA1 ASP 271 H 0.09 0.11 0.29 -0.55 8.40 8.34 1mpyA1 ASP 271 HA 0.11 0.13 0.76 -0.75 4.63 4.88 1mpyA1 ASP 271 HB2 0.05 -0.11 0.08 -0.04 2.71 2.69 1mpyA1 ASP 271 HB3 0.01 0.07 0.09 -0.04 2.70 2.84 1mpyA1 TYR 272 H -0.05 0.16 0.18 -0.55 8.29 8.03 1mpyA1 TYR 272 HA -0.05 0.24 0.94 -0.75 4.56 4.94 1mpyA1 TYR 272 HB2 -0.13 0.07 0.11 -0.04 3.06 3.06 1mpyA1 TYR 272 HB3 -0.02 -0.05 -0.03 -0.04 2.98 2.84 1mpyA1 TYR 272 HD2 -0.08 0.05 -0.10 -0.04 7.15 6.97 1mpyA1 TYR 272 HE2 0.25 -0.01 -0.05 -0.04 6.85 7.00 1mpyA1 ASN 273 H -0.10 0.63 0.25 -0.55 8.53 8.77 1mpyA1 ASN 273 HA -0.71 0.06 0.48 -0.75 4.76 3.84 1mpyA1 ASN 273 HB2 -0.10 0.08 0.04 -0.04 2.88 2.87 1mpyA1 ASN 273 HB3 -0.07 0.05 0.01 -0.04 2.79 2.73 1mpyA1 ASN 273 HD21 -0.08 0.09 -0.38 -0.04 7.03 6.62 1mpyA1 ASN 273 HD22 0.19 0.04 -0.40 -0.04 7.74 7.53 1mpyA1 TYR 274 H -0.89 0.18 0.22 -0.55 8.29 7.24 1mpyA1 TYR 274 HA -0.05 0.39 0.71 -0.75 4.56 4.85 1mpyA1 TYR 274 HB2 -0.06 -0.09 0.06 -0.04 3.06 2.93 1mpyA1 TYR 274 HB3 -0.06 0.01 0.10 -0.04 2.98 2.99 1mpyA1 TYR 274 HD2 0.08 -0.00 -0.05 -0.04 7.15 7.14 1mpyA1 TYR 274 HE2 0.15 -0.02 -0.05 -0.04 6.85 6.89 1mpyA1 PRO 275 HA -1.13 0.11 0.27 -0.51 4.44 3.18 1mpyA1 PRO 275 HB2 -0.15 -0.03 0.00 -0.04 2.28 2.06 1mpyA1 PRO 275 HB3 -0.30 0.05 0.07 -0.04 2.02 1.81 1mpyA1 PRO 275 HG2 -0.10 0.03 0.07 -0.04 2.03 1.99 1mpyA1 PRO 275 HG3 -0.41 0.14 0.04 -0.04 2.03 1.76 1mpyA1 PRO 275 HD2 0.05 0.03 0.18 -0.04 3.68 3.90 1mpyA1 PRO 275 HD3 -0.02 0.32 0.24 -0.04 3.65 4.15 1mpyA1 ASP 276 H 0.01 -0.03 -0.51 -0.55 8.40 7.32 1mpyA1 ASP 276 HA -0.01 0.19 0.72 -0.75 4.63 4.77 1mpyA1 ASP 276 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 1mpyA1 ASP 276 HB3 0.00 -0.02 0.00 -0.04 2.70 2.65 1mpyA1 HIS 277 H 0.22 0.41 -0.01 -0.55 8.41 8.48 1mpyA1 HIS 277 HA 0.02 -0.04 0.49 -0.75 4.63 4.34 1mpyA1 HIS 277 HB2 0.09 0.13 0.10 -0.04 3.26 3.54 1mpyA1 HIS 277 HB3 0.05 0.14 0.01 -0.04 3.20 3.36 1mpyA1 HIS 277 HD2 -0.04 0.08 0.10 -0.04 6.97 7.08 1mpyA1 HIS 277 HE1 0.24 -0.00 -0.03 -0.04 7.75 7.92 1mpyA1 LYS 278 H 0.03 0.01 0.17 -0.55 8.42 8.07 1mpyA1 LYS 278 HA 0.06 0.13 0.54 -0.75 4.32 4.30 1mpyA1 LYS 278 HB2 -0.00 -0.07 0.15 -0.04 1.87 1.90 1mpyA1 LYS 278 HB3 0.01 -0.00 -0.05 -0.04 1.79 1.71 1mpyA1 LYS 278 HG2 -0.00 -0.07 0.01 -0.04 1.46 1.36 1mpyA1 LYS 278 HG3 0.02 0.07 0.06 -0.04 1.46 1.57 1mpyA1 LYS 278 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1mpyA1 LYS 278 HD3 0.02 0.10 -0.00 -0.04 1.68 1.76 1mpyA1 LYS 278 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 1mpyA1 LYS 278 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1mpyA1 PRO 279 HA 0.12 0.42 0.54 -0.51 4.44 5.01 1mpyA1 PRO 279 HB2 0.08 -0.08 -0.25 -0.04 2.28 1.98 1mpyA1 PRO 279 HB3 0.13 0.23 -0.09 -0.04 2.02 2.25 1mpyA1 PRO 279 HG2 0.04 -0.07 0.02 -0.04 2.03 1.98 1mpyA1 PRO 279 HG3 0.07 -0.03 0.01 -0.04 2.03 2.04 1mpyA1 PRO 279 HD2 0.05 -0.02 0.20 -0.04 3.68 3.87 1mpyA1 PRO 279 HD3 0.10 0.21 0.18 -0.04 3.65 4.10 1mpyA1 VAL 280 H 0.07 0.38 0.37 -0.55 8.24 8.51 1mpyA1 VAL 280 HA -0.01 0.05 0.55 -0.75 4.13 3.96 1mpyA1 VAL 280 HB 0.00 0.01 0.12 -0.04 2.12 2.21 1mpyA1 VAL 280 HG13 0.06 0.03 0.10 -0.04 0.97 1.11 1mpyA1 VAL 280 HG23 0.07 -0.03 -0.14 -0.04 0.95 0.80 1mpyA1 THR 281 H -0.12 0.14 0.18 -0.55 8.28 7.94 1mpyA1 THR 281 HA 0.02 0.28 1.04 -0.75 4.39 4.98 1mpyA1 THR 281 HB -0.10 -0.05 0.01 -0.04 4.32 4.13 1mpyA1 THR 281 HG23 -0.01 -0.02 -0.18 -0.04 1.22 0.97 1mpyA1 TRP 282 H 0.15 0.46 0.31 -0.55 7.97 8.34 1mpyA1 TRP 282 HA -0.03 0.14 0.80 -0.75 4.62 4.77 1mpyA1 TRP 282 HB2 -0.09 0.08 0.10 -0.04 3.23 3.28 1mpyA1 TRP 282 HB3 -0.06 -0.05 -0.06 -0.04 3.23 3.02 1mpyA1 TRP 282 HD1 -0.17 0.01 -0.27 -0.04 7.22 6.75 1mpyA1 TRP 282 HE1 -0.22 0.05 -0.22 -0.04 10.20 9.77 1mpyA1 TRP 282 HE3 -0.03 -0.05 -0.07 -0.04 7.59 7.41 1mpyA1 TRP 282 HZ2 0.03 0.13 -0.10 -0.04 7.44 7.46 1mpyA1 TRP 282 HZ3 0.02 -0.02 -0.08 -0.04 7.13 7.01 1mpyA1 TRP 282 HH2 0.17 0.04 -0.11 -0.04 7.19 7.26 1mpyA1 THR 283 H 0.07 0.20 0.10 -0.55 8.28 8.10 1mpyA1 THR 283 HA 0.06 0.35 1.00 -0.75 4.39 5.05 1mpyA1 THR 283 HB 0.03 -0.11 0.05 -0.04 4.32 4.25 1mpyA1 THR 283 HG23 -0.01 0.05 -0.04 -0.04 1.22 1.18 1mpyA1 THR 284 H 0.06 0.50 0.11 -0.55 8.28 8.40 1mpyA1 THR 284 HA 0.08 0.07 0.28 -0.75 4.39 4.06 1mpyA1 THR 284 HB 0.05 0.06 0.03 -0.04 4.32 4.41 1mpyA1 THR 284 HG23 0.04 0.03 -0.12 -0.04 1.22 1.13 1mpyA1 ASP 285 H 0.05 0.10 -0.39 -0.55 8.40 7.61 1mpyA1 ASP 285 HA 0.05 0.10 0.40 -0.75 4.63 4.42 1mpyA1 ASP 285 HB2 0.03 0.06 0.12 -0.04 2.71 2.88 1mpyA1 ASP 285 HB3 0.03 -0.04 0.08 -0.04 2.70 2.73 1mpyA1 GLN 286 H 0.12 0.60 -0.34 -0.55 8.47 8.30 1mpyA1 GLN 286 HA 0.12 0.21 0.84 -0.75 4.36 4.78 1mpyA1 GLN 286 HB2 0.26 0.06 0.10 -0.04 2.15 2.53 1mpyA1 GLN 286 HB3 0.45 -0.05 0.15 -0.04 2.02 2.53 1mpyA1 GLN 286 HG2 0.08 -0.05 -0.20 -0.04 2.40 2.19 1mpyA1 GLN 286 HG3 0.09 0.03 -0.00 -0.04 2.39 2.47 1mpyA1 GLN 286 HE21 0.09 0.05 0.04 -0.04 6.97 7.11 1mpyA1 GLN 286 HE22 0.18 0.01 0.02 -0.04 7.69 7.86 1mpyA1 LEU 287 H 0.08 0.61 -0.26 -0.55 8.37 8.26 1mpyA1 LEU 287 HA -0.00 -0.01 0.19 -0.75 4.35 3.77 1mpyA1 LEU 287 HB2 0.06 0.37 0.22 -0.04 1.64 2.25 1mpyA1 LEU 287 HB3 0.04 0.02 -0.09 -0.04 1.64 1.57 1mpyA1 LEU 287 HG 0.05 -0.07 -0.04 -0.04 1.64 1.53 1mpyA1 LEU 287 HD13 0.08 0.01 -0.04 -0.04 0.93 0.95 1mpyA1 LEU 287 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 1mpyA1 GLY 288 H 0.04 0.15 -0.44 -0.55 8.43 7.63 1mpyA1 GLY 288 HA2 0.02 -0.01 0.12 -0.51 4.01 3.63 1mpyA1 GLY 288 HA3 0.04 0.28 0.08 -0.51 4.01 3.90 1mpyA1 LYS 289 H 0.04 0.14 -0.15 -0.55 8.42 7.89 1mpyA1 LYS 289 HA -0.02 0.22 0.27 -0.75 4.32 4.03 1mpyA1 LYS 289 HB2 0.06 0.01 0.11 -0.04 1.87 2.01 1mpyA1 LYS 289 HB3 0.22 0.02 0.08 -0.04 1.79 2.07 1mpyA1 LYS 289 HG2 0.11 -0.07 -0.12 -0.04 1.46 1.34 1mpyA1 LYS 289 HG3 -0.10 0.16 0.07 -0.04 1.46 1.55 1mpyA1 LYS 289 HD2 0.15 -0.01 0.01 -0.04 1.69 1.79 1mpyA1 LYS 289 HD3 0.59 -0.04 -0.06 -0.04 1.68 2.13 1mpyA1 LYS 289 HE2 0.24 -0.03 -0.02 -0.04 2.99 3.14 1mpyA1 LYS 289 HE3 0.15 -0.00 -0.03 -0.04 2.99 3.06 1mpyA1 ALA 290 H -0.18 0.67 -0.20 -0.55 8.40 8.14 1mpyA1 ALA 290 HA -2.00 -0.01 0.28 -0.75 4.34 1.85 1mpyA1 ALA 290 HB3 -0.40 0.00 -0.10 -0.04 1.41 0.86 1mpyA1 ILE 291 H -0.39 0.46 -0.41 -0.55 8.25 7.36 1mpyA1 ILE 291 HA -0.55 0.05 0.70 -0.75 4.18 3.62 1mpyA1 ILE 291 HB -0.82 0.08 0.07 -0.04 1.89 1.18 1mpyA1 ILE 291 HG12 -0.36 0.13 -0.03 -0.04 1.49 1.20 1mpyA1 ILE 291 HG13 -0.55 -0.03 -0.06 -0.04 1.21 0.53 1mpyA1 ILE 291 HG23 -1.73 -0.02 -0.12 -0.04 0.93 -0.98 1mpyA1 ILE 291 HD13 -0.26 -0.01 -0.14 -0.04 0.88 0.42 1mpyA1 PHE 292 H -0.23 0.59 -0.01 -0.55 8.34 8.14 1mpyA1 PHE 292 HA -0.10 0.20 0.96 -0.75 4.62 4.93 1mpyA1 PHE 292 HB2 -0.08 0.13 0.23 -0.04 3.15 3.39 1mpyA1 PHE 292 HB3 -0.06 -0.15 0.11 -0.04 3.06 2.92 1mpyA1 PHE 292 HD2 -0.14 0.21 0.08 -0.04 7.28 7.38 1mpyA1 PHE 292 HE2 -0.18 -0.07 0.00 -0.04 7.38 7.10 1mpyA1 PHE 292 HZ 0.11 -0.00 -0.04 -0.04 7.32 7.35 1mpyA1 TYR 293 H 0.04 0.45 0.07 -0.55 8.29 8.30 1mpyA1 TYR 293 HA -0.04 0.11 0.39 -0.75 4.56 4.26 1mpyA1 TYR 293 HB2 -0.12 0.04 -0.54 -0.04 3.06 2.39 1mpyA1 TYR 293 HB3 -0.28 -0.03 -0.06 -0.04 2.98 2.57 1mpyA1 TYR 293 HD2 0.03 -0.03 -0.13 -0.04 7.15 6.98 1mpyA1 TYR 293 HE2 0.22 -0.03 -0.05 -0.04 6.85 6.94 1mpyA1 HIS 294 H -0.03 0.10 -0.01 -0.55 8.41 7.91 1mpyA1 HIS 294 HA -0.02 0.14 0.48 -0.75 4.63 4.47 1mpyA1 HIS 294 HB2 0.07 -0.06 0.07 -0.04 3.26 3.31 1mpyA1 HIS 294 HB3 0.05 0.04 -0.01 -0.04 3.20 3.23 1mpyA1 HIS 294 HD2 0.11 0.05 0.07 -0.04 6.97 7.16 1mpyA1 HIS 294 HE1 0.11 0.03 -0.05 -0.04 7.75 7.80 1mpyA1 ASP 295 H 0.12 0.01 -0.17 -0.55 8.40 7.81 1mpyA1 ASP 295 HA 0.04 0.15 0.63 -0.75 4.63 4.69 1mpyA1 ASP 295 HB2 0.03 0.02 0.05 -0.04 2.71 2.77 1mpyA1 ASP 295 HB3 -0.02 -0.02 -0.01 -0.04 2.70 2.61 1mpyA1 ARG 296 H 0.08 0.62 -0.08 -0.55 8.46 8.52 1mpyA1 ARG 296 HA 0.03 0.07 -0.10 -0.75 4.34 3.59 1mpyA1 ARG 296 HB2 0.01 0.15 -0.21 -0.04 1.90 1.81 1mpyA1 ARG 296 HB3 0.02 -0.15 0.08 -0.04 1.80 1.70 1mpyA1 ARG 296 HG2 -0.06 0.06 -0.00 -0.04 1.67 1.63 1mpyA1 ARG 296 HG3 -0.03 0.04 -0.56 -0.04 1.67 1.08 1mpyA1 ARG 296 HD2 -0.02 -0.12 -0.01 -0.04 3.22 3.02 1mpyA1 ARG 296 HD3 -0.12 0.04 -0.01 -0.04 3.22 3.10 1mpyA1 ILE 297 H 0.08 0.05 -0.56 -0.55 8.25 7.27 1mpyA1 ILE 297 HA 0.06 0.13 0.84 -0.75 4.18 4.46 1mpyA1 ILE 297 HB 0.03 -0.03 -0.00 -0.04 1.89 1.86 1mpyA1 ILE 297 HG12 -0.01 0.05 -0.15 -0.04 1.49 1.34 1mpyA1 ILE 297 HG13 -0.04 -0.08 -0.35 -0.04 1.21 0.71 1mpyA1 ILE 297 HG23 0.02 0.07 -0.12 -0.04 0.93 0.86 1mpyA1 ILE 297 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.73 1mpyA1 LEU 298 H 0.09 0.16 0.08 -0.55 8.37 8.16 1mpyA1 LEU 298 HA 0.33 0.16 0.83 -0.75 4.35 4.92 1mpyA1 LEU 298 HB2 0.12 -0.05 0.02 -0.04 1.64 1.69 1mpyA1 LEU 298 HB3 0.18 0.02 -0.08 -0.04 1.64 1.71 1mpyA1 LEU 298 HG 0.11 0.02 -0.04 -0.04 1.64 1.68 1mpyA1 LEU 298 HD13 -0.05 -0.01 -0.21 -0.04 0.93 0.63 1mpyA1 LEU 298 HD23 0.29 0.00 -0.11 -0.04 0.89 1.03 1mpyA1 ASN 299 H 0.20 0.17 0.09 -0.55 8.53 8.44 1mpyA1 ASN 299 HA 0.05 0.13 0.68 -0.75 4.76 4.86 1mpyA1 ASN 299 HB2 -0.05 0.07 0.10 -0.04 2.88 2.96 1mpyA1 ASN 299 HB3 -0.30 0.06 0.10 -0.04 2.79 2.61 1mpyA1 ASN 299 HD21 0.40 0.03 -0.07 -0.04 7.03 7.36 1mpyA1 ASN 299 HD22 0.06 0.07 0.01 -0.04 7.74 7.85 1mpyA1 GLU 300 H 0.09 0.20 0.14 -0.55 8.60 8.49 1mpyA1 GLU 300 HA 0.15 0.09 0.38 -0.75 4.29 4.16 1mpyA1 GLU 300 HB2 0.08 0.06 0.02 -0.04 2.09 2.20 1mpyA1 GLU 300 HB3 0.07 0.05 0.14 -0.04 1.99 2.21 1mpyA1 GLU 300 HG2 0.07 0.01 0.00 -0.04 2.34 2.38 1mpyA1 GLU 300 HG3 0.05 0.07 0.02 -0.04 2.34 2.44 1mpyA1 ARG 301 H 0.13 0.10 -0.16 -0.55 8.46 7.98 1mpyA1 ARG 301 HA 0.08 0.02 0.32 -0.75 4.34 4.01 1mpyA1 ARG 301 HB2 0.22 0.03 -0.04 -0.04 1.90 2.06 1mpyA1 ARG 301 HB3 0.16 0.06 0.04 -0.04 1.80 2.01 1mpyA1 ARG 301 HG2 0.07 0.03 0.03 -0.04 1.67 1.76 1mpyA1 ARG 301 HG3 0.10 -0.13 0.07 -0.04 1.67 1.67 1mpyA1 ARG 301 HD2 0.18 0.04 0.02 -0.04 3.22 3.42 1mpyA1 ARG 301 HD3 0.13 0.04 0.01 -0.04 3.22 3.35 1mpyA1 PHE 302 H 0.39 0.13 -0.37 -0.55 8.34 7.93 1mpyA1 PHE 302 HA 0.29 0.05 0.32 -0.75 4.62 4.53 1mpyA1 PHE 302 HB2 0.56 -0.07 0.04 -0.04 3.15 3.64 1mpyA1 PHE 302 HB3 0.37 0.23 0.11 -0.04 3.06 3.73 1mpyA1 PHE 302 HD2 0.40 -0.02 -0.12 -0.04 7.28 7.49 1mpyA1 PHE 302 HE2 0.10 -0.02 -0.12 -0.04 7.38 7.30 1mpyA1 PHE 302 HZ 0.02 -0.03 -0.12 -0.04 7.32 7.15 1mpyA1 MET 303 H 0.34 0.24 -0.14 -0.55 8.47 8.36 1mpyA1 MET 303 HA -0.37 0.27 0.96 -0.75 4.52 4.62 1mpyA1 MET 303 HB2 0.49 -0.09 -0.02 -0.04 2.15 2.49 1mpyA1 MET 303 HB3 0.24 -0.01 0.05 -0.04 2.03 2.27 1mpyA1 MET 303 HG2 0.25 0.03 0.14 -0.04 2.63 3.01 1mpyA1 MET 303 HG3 0.32 0.03 0.04 -0.04 2.56 2.92 1mpyA1 MET 303 HE3 0.20 -0.01 0.01 -0.04 2.10 2.26 1mpyA1 THR 304 H -0.02 0.28 -0.48 -0.55 8.28 7.51 1mpyA1 THR 304 HA -0.01 0.14 0.87 -0.75 4.39 4.64 1mpyA1 THR 304 HB 0.03 -0.06 0.02 -0.04 4.32 4.27 1mpyA1 THR 304 HG23 0.01 -0.02 -0.14 -0.04 1.22 1.03 1mpyA1 VAL 305 H -0.04 0.36 0.22 -0.55 8.24 8.23 1mpyA1 VAL 305 HA -0.09 -0.01 0.49 -0.75 4.13 3.77 1mpyA1 VAL 305 HB 0.00 0.06 0.15 -0.04 2.12 2.29 1mpyA1 VAL 305 HG13 -0.07 0.00 -0.09 -0.04 0.97 0.77 1mpyA1 VAL 305 HG23 -0.03 -0.04 0.08 -0.04 0.95 0.91 1mpyA1 LEU 306 H -0.12 0.18 0.25 -0.55 8.37 8.14 1mpyA1 LEU 306 HA -0.28 0.18 0.80 -0.75 4.35 4.28 1mpyA1 LEU 306 HB2 -0.25 0.16 -0.30 -0.04 1.64 1.21 1mpyA1 LEU 306 HB3 -0.16 -0.05 -0.14 -0.04 1.64 1.25 1mpyA1 LEU 306 HG -0.27 -0.18 -0.20 -0.04 1.64 0.95 1mpyA1 LEU 306 HD13 -0.81 0.02 -0.10 -0.04 0.93 -0.00 1mpyA1 LEU 306 HD23 -0.61 0.00 -0.15 -0.04 0.89 0.10 1mpyA1 THR 307 H -0.14 0.41 0.15 -0.55 8.28 8.15 1mpyA1 THR 307 HA -0.06 0.02 0.39 -0.75 4.39 3.99 1mpyA1 THR 307 HB -0.05 -0.03 -0.05 -0.04 4.32 4.16 1mpyA1 THR 307 HG23 -0.04 0.09 0.06 -0.04 1.22 1.29