============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 59 rings ring int. center anis. iso. PHE 3 1.000 22.140 32.189 -13.864 -99.200 -91.000 PHE 4 1.000 26.297 25.426 -13.078 -99.200 -91.000 TYR 8 0.840 32.778 27.846 -6.928 -99.200 -91.000 TYR 11 0.840 24.245 29.428 -5.436 -99.200 -91.000 PHE 15 1.000 29.554 24.697 4.204 -99.200 -91.000 HIS 18 0.900 26.461 27.137 8.827 -99.200 -91.000 TYR 22 0.840 30.449 26.123 12.653 -99.200 -91.000 HIS 31 0.900 45.657 29.559 10.419 -99.200 -91.000 TYR 35 0.840 41.718 21.936 4.583 -99.200 -91.000 TYR 36 0.840 36.933 23.185 5.900 -99.200 -91.000 PHE 40 1.000 32.710 24.009 -0.482 -99.200 -91.000 TYR 42 0.840 43.253 20.661 -6.195 -99.200 -91.000 TYR 59 0.840 13.626 26.831 -11.973 -99.200 -91.000 TYR 61 0.840 14.337 25.040 -22.685 -99.200 -91.000 TRP 72 1.040 16.261 31.847 -13.878 -99.200 -91.000 TRP6 72 1.020 16.622 29.695 -14.792 -99.200 -91.000 TRP 80 1.040 27.283 26.330 -8.892 -99.200 -91.000 TRP6 80 1.020 29.327 25.347 -9.550 -99.200 -91.000 PHE 89 1.000 28.523 10.852 -5.032 -99.200 -91.000 TYR 106 0.840 50.519 16.454 -8.457 -99.200 -91.000 TRP 108 1.040 41.322 17.559 -0.817 -99.200 -91.000 TRP6 108 1.020 42.136 19.764 -0.821 -99.200 -91.000 TYR 109 0.840 44.557 9.829 -2.628 -99.200 -91.000 TYR 127 0.840 26.126 13.524 1.593 -99.200 -91.000 TYR 131 0.840 21.702 16.623 2.282 -99.200 -91.000 TYR 137 0.840 21.369 30.427 -1.357 -99.200 -91.000 TYR 144 0.840 14.321 22.493 3.265 -99.200 -91.000 PHE 151 1.000 20.694 17.283 -4.014 -99.200 -91.000 HIS 163 0.900 29.171 -3.417 -0.589 -99.200 -91.000 PHE 169 1.000 35.357 -9.221 -11.071 -99.200 -91.000 TYR 173 0.840 29.519 -8.958 -2.959 -99.200 -91.000 HIS 177 0.900 31.373 -20.839 0.995 -99.200 -91.000 PHE 200 1.000 24.968 -4.943 -20.643 -99.200 -91.000 TYR 203 0.840 29.001 -2.436 -17.063 -99.200 -91.000 HIS 209 0.900 21.155 0.131 -7.978 -99.200 -91.000 TYR 213 0.840 18.335 5.140 -9.309 -99.200 -91.000 TYR 214 0.840 26.787 10.767 -9.326 -99.200 -91.000 PHE 216 1.000 22.868 10.783 -17.166 -99.200 -91.000 PHE 217 1.000 14.639 9.551 -10.581 -99.200 -91.000 TYR 234 0.840 8.686 13.666 -10.778 -99.200 -91.000 TYR 247 0.840 25.218 7.090 -24.849 -99.200 -91.000 PHE 248 1.000 29.063 9.945 -17.887 -99.200 -91.000 HIS 251 0.900 32.437 8.246 -23.789 -99.200 -91.000 TYR 254 0.840 36.207 4.130 -26.570 -99.200 -91.000 PHE 258 1.000 39.879 0.507 -25.941 -99.200 -91.000 TRP 277 1.040 29.932 -2.989 -22.741 -99.200 -91.000 TRP6 277 1.020 30.890 -2.560 -24.872 -99.200 -91.000 PHE 283 1.000 35.376 -14.637 -19.174 -99.200 -91.000 TYR 298 0.840 40.388 -7.102 -15.578 -99.200 -91.000 TYR 313 0.840 40.173 -4.959 -22.480 -99.200 -91.000 TYR 316 0.840 39.511 -11.991 -28.568 -99.200 -91.000 HIS 321 0.900 33.212 -6.290 -30.802 -99.200 -91.000 TYR 322 0.840 31.917 3.389 -26.761 -99.200 -91.000 TYR 325 0.840 26.168 0.098 -25.128 -99.200 -91.000 HIS 341 0.900 3.577 10.207 -25.256 -99.200 -91.000 HIS 342 0.900 7.359 18.410 -20.500 -99.200 -91.000 TYR 347 0.840 15.984 22.285 -26.844 -99.200 -91.000 TYR 351 0.840 22.384 21.439 -25.331 -99.200 -91.000 PHE 357 1.000 29.653 9.984 -24.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mysB1 LEU 34 HA 0.15 0.01 0.23 -0.75 4.35 3.97 3mysB1 ALA 35 H 0.12 0.17 0.14 -0.55 8.40 8.29 3mysB1 ALA 35 HA 0.10 0.18 0.75 -0.75 4.34 4.61 3mysB1 ALA 35 HB3 0.08 0.03 0.08 -0.04 1.41 1.55 3mysB1 PHE 36 H 0.23 0.12 0.08 -0.55 8.34 8.22 3mysB1 PHE 36 HA 0.02 0.10 0.43 -0.75 4.62 4.42 3mysB1 PHE 36 HB2 -0.07 0.04 0.09 -0.04 3.15 3.18 3mysB1 PHE 36 HB3 -0.05 0.03 0.13 -0.04 3.06 3.13 3mysB1 PHE 36 HD2 -0.08 0.00 -0.04 -0.04 7.28 7.12 3mysB1 PHE 36 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.26 3mysB1 PHE 36 HZ 0.16 0.03 -0.17 -0.04 7.32 7.31 3mysB1 PHE 37 H 0.25 0.18 -0.28 -0.55 8.34 7.94 3mysB1 PHE 37 HA -0.38 0.06 0.30 -0.75 4.62 3.85 3mysB1 PHE 37 HB2 -0.04 0.01 0.03 -0.04 3.15 3.10 3mysB1 PHE 37 HB3 -0.03 0.04 0.01 -0.04 3.06 3.05 3mysB1 PHE 37 HD2 -0.18 0.06 -0.03 -0.04 7.28 7.10 3mysB1 PHE 37 HE2 -0.80 -0.00 -0.14 -0.04 7.38 6.39 3mysB1 PHE 37 HZ -1.32 0.00 -0.08 -0.04 7.32 5.89 3mysB1 ARG 38 H 0.08 0.24 -0.44 -0.55 8.46 7.79 3mysB1 ARG 38 HA 0.01 0.04 0.37 -0.75 4.34 4.01 3mysB1 ASN 39 H -0.01 0.40 -0.31 -0.55 8.53 8.06 3mysB1 ASN 39 HA -0.00 0.07 0.64 -0.75 4.76 4.71 3mysB1 ASN 39 HB2 -0.00 0.06 0.09 -0.04 2.88 2.99 3mysB1 ASN 39 HB3 -0.00 -0.05 0.11 -0.04 2.79 2.81 3mysB1 ASN 39 HD21 0.05 -0.07 -0.08 -0.04 7.03 6.89 3mysB1 ASN 39 HD22 0.06 -0.06 -0.05 -0.04 7.74 7.65 3mysB1 MET 40 H -0.09 0.41 -0.26 -0.55 8.47 7.98 3mysB1 MET 40 HA -0.17 0.05 0.58 -0.75 4.52 4.22 3mysB1 MET 40 HB2 0.12 0.20 0.11 -0.04 2.15 2.55 3mysB1 MET 40 HB3 0.14 -0.07 0.07 -0.04 2.03 2.13 3mysB1 MET 40 HG2 -0.70 0.28 -0.05 -0.04 2.63 2.12 3mysB1 MET 40 HG3 -0.61 -0.07 -0.06 -0.04 2.56 1.78 3mysB1 MET 40 HE3 0.14 -0.00 -0.04 -0.04 2.10 2.17 3mysB1 TYR 41 H -0.03 0.30 -0.54 -0.55 8.29 7.47 3mysB1 TYR 41 HA -1.39 0.03 0.27 -0.75 4.56 2.73 3mysB1 TYR 41 HB2 -0.82 0.05 0.11 -0.04 3.06 2.35 3mysB1 TYR 41 HB3 -0.36 0.08 0.13 -0.04 2.98 2.79 3mysB1 TYR 41 HD2 -1.23 -0.01 -0.04 -0.04 7.15 5.83 3mysB1 TYR 41 HE2 -0.22 0.02 -0.08 -0.04 6.85 6.53 3mysB1 ASP 42 H -0.23 0.25 -0.09 -0.55 8.40 7.78 3mysB1 ASP 42 HA -0.69 0.04 0.31 -0.75 4.63 3.54 3mysB1 ASP 42 HB2 -0.18 0.05 0.05 -0.04 2.71 2.59 3mysB1 ASP 42 HB3 -0.20 0.01 -0.04 -0.04 2.70 2.43 3mysB1 LYS 43 H -0.37 0.22 -0.36 -0.55 8.42 7.35 3mysB1 LYS 43 HA -0.26 0.03 0.39 -0.75 4.32 3.73 3mysB1 LYS 43 HB2 -0.31 -0.02 0.09 -0.04 1.87 1.59 3mysB1 LYS 43 HB3 -0.69 0.29 0.15 -0.04 1.79 1.50 3mysB1 LYS 43 HG2 -0.54 0.01 -0.22 -0.04 1.46 0.67 3mysB1 LYS 43 HG3 -0.22 -0.03 0.00 -0.04 1.46 1.17 3mysB1 LYS 43 HD2 -0.32 0.00 0.02 -0.04 1.69 1.35 3mysB1 LYS 43 HD3 -0.63 0.01 -0.02 -0.04 1.68 1.01 3mysB1 LYS 43 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.85 3mysB1 LYS 43 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.87 3mysB1 TYR 44 H -0.63 0.42 -0.08 -0.55 8.29 7.45 3mysB1 TYR 44 HA -0.10 0.03 0.48 -0.75 4.56 4.22 3mysB1 TYR 44 HB2 -0.44 0.11 0.11 -0.04 3.06 2.80 3mysB1 TYR 44 HB3 -0.16 -0.03 0.04 -0.04 2.98 2.79 3mysB1 TYR 44 HD2 -0.29 -0.00 -0.08 -0.04 7.15 6.74 3mysB1 TYR 44 HE2 -0.63 -0.03 -0.11 -0.04 6.85 6.04 3mysB1 ARG 45 H -0.62 0.50 -0.07 -0.55 8.46 7.71 3mysB1 ARG 45 HA -0.63 0.04 0.43 -0.75 4.34 3.43 3mysB1 ARG 45 HB2 -1.05 0.02 0.05 -0.04 1.90 0.88 3mysB1 ARG 45 HB3 -0.65 0.05 0.14 -0.04 1.80 1.29 3mysB1 ARG 45 HG2 -0.37 -0.05 -0.18 -0.04 1.67 1.02 3mysB1 ARG 45 HG3 -0.58 -0.01 0.03 -0.04 1.67 1.08 3mysB1 ARG 45 HD2 -0.04 0.01 0.05 -0.04 3.22 3.20 3mysB1 ARG 45 HD3 -0.13 -0.01 -0.01 -0.04 3.22 3.04 3mysB1 ASP 46 H -0.30 0.71 -0.10 -0.55 8.40 8.17 3mysB1 ASP 46 HA -0.15 -0.02 0.32 -0.75 4.63 4.03 3mysB1 ASP 46 HB2 -0.16 0.13 0.13 -0.04 2.71 2.77 3mysB1 ASP 46 HB3 -0.11 -0.05 0.03 -0.04 2.70 2.53 3mysB1 ALA 47 H -0.09 0.49 -0.20 -0.55 8.40 8.05 3mysB1 ALA 47 HA -0.04 0.02 0.47 -0.75 4.34 4.05 3mysB1 ALA 47 HB3 0.11 0.04 0.09 -0.04 1.41 1.61 3mysB1 PHE 48 H 0.02 0.43 -0.25 -0.55 8.34 7.99 3mysB1 PHE 48 HA -0.07 0.04 0.42 -0.75 4.62 4.26 3mysB1 PHE 48 HB2 -0.12 0.02 0.09 -0.04 3.15 3.10 3mysB1 PHE 48 HB3 -0.35 0.13 0.14 -0.04 3.06 2.94 3mysB1 PHE 48 HD2 -0.10 0.02 -0.08 -0.04 7.28 7.07 3mysB1 PHE 48 HE2 0.01 -0.00 -0.07 -0.04 7.38 7.28 3mysB1 PHE 48 HZ 0.03 0.01 -0.06 -0.04 7.32 7.27 3mysB1 LEU 49 H -0.09 0.61 0.03 -0.55 8.37 8.36 3mysB1 LEU 49 HA -0.16 -0.00 0.40 -0.75 4.35 3.83 3mysB1 LEU 49 HB2 -0.10 0.04 0.08 -0.04 1.64 1.62 3mysB1 LEU 49 HB3 -0.05 -0.04 0.00 -0.04 1.64 1.51 3mysB1 LEU 49 HG -0.12 0.16 -0.01 -0.04 1.64 1.62 3mysB1 LEU 49 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 3mysB1 LEU 49 HD23 0.17 -0.02 -0.13 -0.04 0.89 0.87 3mysB1 SER 50 H -0.11 0.56 -0.39 -0.55 8.46 7.98 3mysB1 SER 50 HA -0.11 -0.00 0.44 -0.75 4.49 4.07 3mysB1 SER 50 HB2 -0.07 -0.07 0.08 -0.04 3.95 3.84 3mysB1 SER 50 HB3 -0.07 0.22 0.22 -0.04 3.93 4.25 3mysB1 HIS 51 H -0.11 0.44 -0.17 -0.55 8.41 8.02 3mysB1 HIS 51 HA -0.16 0.01 0.39 -0.75 4.63 4.12 3mysB1 HIS 51 HB2 -0.16 -0.00 0.11 -0.04 3.26 3.17 3mysB1 HIS 51 HB3 -0.41 0.18 0.22 -0.04 3.20 3.14 3mysB1 HIS 51 HD2 -0.61 0.01 -0.14 -0.04 6.97 6.19 3mysB1 HIS 51 HE1 0.08 -0.02 -0.03 -0.04 7.75 7.73 3mysB1 LEU 52 H -0.50 0.41 -0.18 -0.55 8.37 7.55 3mysB1 LEU 52 HA -1.41 0.01 0.44 -0.75 4.35 2.64 3mysB1 LEU 52 HB2 -0.35 0.15 0.06 -0.04 1.64 1.45 3mysB1 LEU 52 HB3 -0.47 -0.07 -0.01 -0.04 1.64 1.05 3mysB1 LEU 52 HG -0.84 0.17 0.02 -0.04 1.64 0.95 3mysB1 LEU 52 HD13 -0.26 -0.02 -0.05 -0.04 0.93 0.55 3mysB1 LEU 52 HD23 -0.49 -0.02 -0.04 -0.04 0.89 0.30 3mysB1 ASN 53 H -0.27 0.39 -0.37 -0.55 8.53 7.72 3mysB1 ASN 53 HA -0.12 -0.03 0.35 -0.75 4.76 4.20 3mysB1 ASN 53 HB2 -0.11 0.12 0.16 -0.04 2.88 3.00 3mysB1 ASN 53 HB3 -0.11 0.16 0.11 -0.04 2.79 2.90 3mysB1 ASN 53 HD21 -0.04 -0.07 -0.01 -0.04 7.03 6.87 3mysB1 ASN 53 HD22 -0.05 0.01 0.03 -0.04 7.74 7.69 3mysB1 GLU 54 H -0.24 0.33 -0.53 -0.55 8.60 7.62 3mysB1 GLU 54 HA -0.05 0.05 0.64 -0.75 4.29 4.18 3mysB1 GLU 54 HB2 -0.15 0.24 0.08 -0.04 2.09 2.23 3mysB1 GLU 54 HB3 -0.04 -0.11 0.06 -0.04 1.99 1.86 3mysB1 GLU 54 HG2 -0.05 -0.07 0.01 -0.04 2.34 2.18 3mysB1 GLU 54 HG3 -0.09 0.16 -0.02 -0.04 2.34 2.34 3mysB1 TYR 55 H -0.06 0.46 -0.30 -0.55 8.29 7.83 3mysB1 TYR 55 HA -0.10 -0.03 0.32 -0.75 4.56 3.99 3mysB1 TYR 55 HB2 -0.08 0.18 0.10 -0.04 3.06 3.22 3mysB1 TYR 55 HB3 -0.06 -0.07 -0.11 -0.04 2.98 2.70 3mysB1 TYR 55 HD2 -0.14 -0.04 -0.04 -0.04 7.15 6.88 3mysB1 TYR 55 HE2 -0.24 -0.02 -0.04 -0.04 6.85 6.51 3mysB1 SER 56 H -0.01 0.09 0.13 -0.55 8.46 8.12 3mysB1 SER 56 HA 0.01 0.12 0.55 -0.75 4.49 4.42 3mysB1 SER 56 HB2 -0.03 -0.04 0.23 -0.04 3.95 4.07 3mysB1 SER 56 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.94 3mysB1 LEU 57 H 0.02 0.50 0.26 -0.55 8.37 8.61 3mysB1 LEU 57 HA 0.02 0.12 0.80 -0.75 4.35 4.54 3mysB1 LEU 57 HB2 0.04 0.09 -0.12 -0.04 1.64 1.61 3mysB1 LEU 57 HB3 0.04 -0.11 -0.01 -0.04 1.64 1.52 3mysB1 LEU 57 HG 0.10 -0.04 -0.72 -0.04 1.64 0.94 3mysB1 LEU 57 HD13 0.13 0.01 -0.14 -0.04 0.93 0.89 3mysB1 LEU 57 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91 3mysB1 GLU 58 H 0.02 0.13 0.14 -0.55 8.60 8.34 3mysB1 GLU 58 HA 0.00 0.13 0.54 -0.75 4.29 4.21 3mysB1 GLU 58 HB2 0.01 -0.04 0.18 -0.04 2.09 2.19 3mysB1 GLU 58 HB3 0.00 -0.05 0.05 -0.04 1.99 1.96 3mysB1 GLU 58 HG2 0.00 0.05 0.06 -0.04 2.34 2.42 3mysB1 GLU 58 HG3 0.01 0.03 0.08 -0.04 2.34 2.42 3mysB1 GLU 59 H -0.01 0.19 0.21 -0.55 8.60 8.45 3mysB1 GLU 59 HA -0.02 0.14 0.26 -0.75 4.29 3.92 3mysB1 GLU 59 HB2 -0.02 0.05 0.19 -0.04 2.09 2.27 3mysB1 GLU 59 HB3 -0.02 -0.02 0.08 -0.04 1.99 1.98 3mysB1 GLU 59 HG2 -0.02 0.02 0.02 -0.04 2.34 2.32 3mysB1 GLU 59 HG3 -0.03 -0.03 -0.03 -0.04 2.34 2.21 3mysB1 GLU 60 H -0.03 0.07 -0.21 -0.55 8.60 7.89 3mysB1 GLU 60 HA -0.13 0.10 0.46 -0.75 4.29 3.96 3mysB1 GLU 60 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.05 3mysB1 GLU 60 HB3 -0.09 0.04 0.02 -0.04 1.99 1.92 3mysB1 ILE 61 H -0.01 0.34 -0.09 -0.55 8.25 7.94 3mysB1 ILE 61 HA 0.10 0.05 0.47 -0.75 4.18 4.05 3mysB1 ILE 61 HB 0.04 0.11 0.13 -0.04 1.89 2.13 3mysB1 ILE 61 HG12 0.04 -0.07 0.08 -0.04 1.49 1.50 3mysB1 ILE 61 HG13 0.05 0.03 0.06 -0.04 1.21 1.30 3mysB1 ILE 61 HG23 0.08 0.01 -0.08 -0.04 0.93 0.90 3mysB1 ILE 61 HD13 0.10 0.01 -0.02 -0.04 0.88 0.93 3mysB1 LYS 62 H -0.00 0.38 -0.22 -0.55 8.42 8.02 3mysB1 LYS 62 HA 0.03 0.02 0.32 -0.75 4.32 3.93 3mysB1 LYS 62 HB2 -0.02 0.06 0.03 -0.04 1.87 1.91 3mysB1 LYS 62 HB3 -0.02 0.00 -0.08 -0.04 1.79 1.65 3mysB1 LYS 62 HG2 -0.01 0.01 0.01 -0.04 1.46 1.42 3mysB1 LYS 62 HG3 0.01 -0.08 -0.12 -0.04 1.46 1.23 3mysB1 LYS 62 HD2 -0.01 -0.13 -0.02 -0.04 1.69 1.49 3mysB1 LYS 62 HD3 -0.03 0.05 0.06 -0.04 1.68 1.73 3mysB1 LYS 62 HE2 0.00 0.13 0.00 -0.04 2.99 3.09 3mysB1 LYS 62 HE3 0.00 0.01 0.08 -0.04 2.99 3.05 3mysB1 GLU 63 H -0.08 0.33 -0.35 -0.55 8.60 7.96 3mysB1 GLU 63 HA -0.01 0.08 0.60 -0.75 4.29 4.21 3mysB1 GLU 63 HB2 -0.04 -0.03 0.09 -0.04 2.09 2.07 3mysB1 GLU 63 HB3 -0.07 0.05 0.10 -0.04 1.99 2.03 3mysB1 GLU 63 HG2 -0.31 0.20 0.17 -0.04 2.34 2.36 3mysB1 GLU 63 HG3 -0.21 -0.02 -0.13 -0.04 2.34 1.93 3mysB1 HIS 64 H -0.15 0.42 -0.07 -0.55 8.41 8.06 3mysB1 HIS 64 HA 0.06 0.02 0.56 -0.75 4.63 4.52 3mysB1 HIS 64 HB2 0.04 0.14 0.23 -0.04 3.26 3.63 3mysB1 HIS 64 HB3 0.04 -0.03 0.04 -0.04 3.20 3.20 3mysB1 HIS 64 HD2 0.02 -0.06 -0.02 -0.04 6.97 6.86 3mysB1 HIS 64 HE1 0.02 -0.02 -0.00 -0.04 7.75 7.71 3mysB1 ILE 65 H 0.16 0.67 -0.03 -0.55 8.25 8.49 3mysB1 ILE 65 HA 0.25 -0.00 0.38 -0.75 4.18 4.06 3mysB1 ILE 65 HB 0.12 0.11 0.11 -0.04 1.89 2.18 3mysB1 ILE 65 HG23 0.19 0.00 -0.18 -0.04 0.93 0.91 3mysB1 SER 66 H 0.12 0.48 -0.26 -0.55 8.46 8.25 3mysB1 SER 66 HA 0.17 0.00 0.25 -0.75 4.49 4.16 3mysB1 SER 66 HB2 0.05 -0.07 0.03 -0.04 3.95 3.92 3mysB1 SER 66 HB3 0.04 0.06 0.08 -0.04 3.93 4.06 3mysB1 LYS 67 H 0.14 0.40 -0.30 -0.55 8.42 8.11 3mysB1 LYS 67 HA 0.10 -0.00 0.38 -0.75 4.32 4.04 3mysB1 LYS 67 HB2 0.13 0.27 0.26 -0.04 1.87 2.49 3mysB1 LYS 67 HB3 0.15 0.03 0.11 -0.04 1.79 2.05 3mysB1 LYS 67 HG2 0.09 -0.03 0.01 -0.04 1.46 1.49 3mysB1 LYS 67 HG3 0.08 -0.04 0.06 -0.04 1.46 1.52 3mysB1 LYS 67 HD2 0.15 -0.00 0.00 -0.04 1.69 1.80 3mysB1 LYS 67 HD3 0.08 -0.04 -0.00 -0.04 1.68 1.69 3mysB1 LYS 67 HE2 0.05 -0.03 0.00 -0.04 2.99 2.97 3mysB1 LYS 67 HE3 0.07 0.17 -0.02 -0.04 2.99 3.17 3mysB1 TYR 68 H 0.23 0.67 -0.06 -0.55 8.29 8.58 3mysB1 TYR 68 HA 0.04 0.00 0.37 -0.75 4.56 4.22 3mysB1 TYR 68 HB2 -0.04 0.03 0.10 -0.04 3.06 3.11 3mysB1 TYR 68 HB3 -0.23 0.08 0.16 -0.04 2.98 2.95 3mysB1 TYR 68 HD2 -0.70 0.01 -0.11 -0.04 7.15 6.31 3mysB1 TYR 68 HE2 -0.08 0.04 -0.06 -0.04 6.85 6.71 3mysB1 TYR 69 H 0.31 0.68 -0.06 -0.55 8.29 8.66 3mysB1 TYR 69 HA 0.22 0.00 0.23 -0.75 4.56 4.25 3mysB1 TYR 69 HB2 0.23 0.12 0.07 -0.04 3.06 3.45 3mysB1 TYR 69 HB3 0.39 -0.05 0.00 -0.04 2.98 3.29 3mysB1 TYR 69 HD2 0.25 0.07 0.02 -0.04 7.15 7.45 3mysB1 TYR 69 HE2 0.21 -0.02 -0.02 -0.04 6.85 6.98 3mysB1 LYS 70 H 0.19 0.59 -0.19 -0.55 8.42 8.46 3mysB1 LYS 70 HA 0.15 -0.01 0.49 -0.75 4.32 4.20 3mysB1 LYS 70 HB2 0.08 0.07 0.14 -0.04 1.87 2.12 3mysB1 LYS 70 HB3 0.09 0.11 0.16 -0.04 1.79 2.11 3mysB1 LYS 70 HG2 0.07 -0.02 -0.19 -0.04 1.46 1.28 3mysB1 LYS 70 HG3 0.04 -0.07 0.03 -0.04 1.46 1.41 3mysB1 LYS 70 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3mysB1 LYS 70 HD3 0.04 0.05 -0.02 -0.04 1.68 1.72 3mysB1 LYS 70 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3mysB1 LYS 70 HE3 0.04 0.01 -0.04 -0.04 2.99 2.96 3mysB1 LEU 71 H 0.07 0.47 -0.15 -0.55 8.37 8.21 3mysB1 LEU 71 HA 0.08 -0.01 0.50 -0.75 4.35 4.16 3mysB1 LEU 71 HB2 0.07 0.02 0.13 -0.04 1.64 1.82 3mysB1 LEU 71 HB3 0.01 0.19 0.17 -0.04 1.64 1.98 3mysB1 LEU 71 HG 0.17 -0.02 -0.15 -0.04 1.64 1.60 3mysB1 LEU 71 HD13 0.20 -0.02 0.04 -0.04 0.93 1.11 3mysB1 LEU 71 HD23 0.11 -0.00 -0.01 -0.04 0.89 0.94 3mysB1 LEU 72 H -0.12 0.47 -0.13 -0.55 8.37 8.04 3mysB1 LEU 72 HA -1.24 -0.00 0.23 -0.75 4.35 2.58 3mysB1 LEU 72 HB2 -0.31 0.00 0.03 -0.04 1.64 1.33 3mysB1 LEU 72 HB3 -0.01 0.06 0.13 -0.04 1.64 1.77 3mysB1 LEU 72 HG -0.47 0.02 -0.32 -0.04 1.64 0.84 3mysB1 LEU 72 HD13 -0.65 -0.01 -0.05 -0.04 0.93 0.18 3mysB1 LEU 72 HD23 0.20 0.01 -0.02 -0.04 0.89 1.03 3mysB1 PHE 73 H 0.19 0.58 -0.21 -0.55 8.34 8.36 3mysB1 PHE 73 HA -0.04 0.01 0.45 -0.75 4.62 4.29 3mysB1 PHE 73 HB2 0.04 0.16 0.22 -0.04 3.15 3.53 3mysB1 PHE 73 HB3 0.09 -0.07 0.01 -0.04 3.06 3.05 3mysB1 PHE 73 HD2 0.07 0.15 0.03 -0.04 7.28 7.49 3mysB1 PHE 73 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.25 3mysB1 PHE 73 HZ -0.62 -0.02 -0.04 -0.04 7.32 6.60 3mysB1 ASP 74 H 0.17 0.66 0.00 -0.55 8.40 8.68 3mysB1 ASP 74 HA 0.08 -0.07 0.27 -0.75 4.63 4.16 3mysB1 ASP 74 HB2 0.10 0.05 0.19 -0.04 2.71 3.00 3mysB1 ASP 74 HB3 0.06 -0.03 -0.01 -0.04 2.70 2.67 3mysB1 TYR 75 H 0.06 0.83 -0.06 -0.55 8.29 8.57 3mysB1 TYR 75 HA -0.02 0.02 0.33 -0.75 4.56 4.13 3mysB1 TYR 75 HB2 -0.03 -0.05 0.10 -0.04 3.06 3.04 3mysB1 TYR 75 HB3 -0.36 0.05 0.03 -0.04 2.98 2.66 3mysB1 TYR 75 HD2 0.07 -0.02 -0.12 -0.04 7.15 7.04 3mysB1 TYR 75 HE2 0.19 -0.00 -0.01 -0.04 6.85 6.99 3mysB1 ASN 76 H -0.08 0.31 -0.36 -0.55 8.53 7.84 3mysB1 ASN 76 HA -0.01 0.18 0.82 -0.75 4.76 5.00 3mysB1 ASN 76 HB2 -0.26 0.15 0.08 -0.04 2.88 2.81 3mysB1 ASN 76 HB3 -0.10 -0.06 0.07 -0.04 2.79 2.65 3mysB1 ASN 76 HD21 -1.79 -0.15 -0.03 -0.04 7.03 5.02 3mysB1 ASN 76 HD22 -0.90 0.51 0.14 -0.04 7.74 7.45 3mysB1 CYS 77 H -0.01 0.77 0.18 -0.55 8.50 8.89 3mysB1 CYS 77 HA 0.10 0.13 0.85 -0.75 4.58 4.90 3mysB1 CYS 77 HB2 0.10 0.03 0.01 -0.04 2.97 3.07 3mysB1 CYS 77 HB3 0.31 -0.14 0.01 -0.04 2.97 3.11 3mysB1 LEU 78 H -0.08 0.43 -0.08 -0.55 8.37 8.10 3mysB1 LEU 78 HA -0.02 0.01 0.72 -0.75 4.35 4.31 3mysB1 LEU 78 HB2 -0.13 0.19 0.11 -0.04 1.64 1.76 3mysB1 LEU 78 HB3 -0.14 -0.06 0.02 -0.04 1.64 1.41 3mysB1 LEU 78 HG -0.50 -0.04 0.02 -0.04 1.64 1.08 3mysB1 LEU 78 HD13 -0.17 0.01 0.03 -0.04 0.93 0.76 3mysB1 LEU 78 HD23 -0.99 -0.02 -0.05 -0.04 0.89 -0.21 3mysB1 GLY 79 H 0.02 0.06 0.17 -0.55 8.43 8.13 3mysB1 GLY 79 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 3mysB1 GLY 79 HA3 -0.03 0.31 0.87 -0.51 4.01 4.64 3mysB1 GLY 80 H 0.04 0.05 0.00 -0.55 8.43 7.98 3mysB1 GLY 80 HA2 0.05 0.26 0.77 -0.51 4.01 4.58 3mysB1 GLY 80 HA3 0.05 -0.04 0.33 -0.51 4.01 3.84 3mysB1 LYS 81 H 0.06 0.17 0.16 -0.55 8.42 8.26 3mysB1 LYS 81 HA 0.04 0.21 0.54 -0.75 4.32 4.37 3mysB1 LYS 81 HB2 0.05 -0.12 0.12 -0.04 1.87 1.88 3mysB1 LYS 81 HB3 0.04 -0.08 0.10 -0.04 1.79 1.82 3mysB1 LYS 81 HG2 0.07 0.17 -0.03 -0.04 1.46 1.62 3mysB1 LYS 81 HG3 0.09 -0.05 0.09 -0.04 1.46 1.54 3mysB1 LYS 81 HD2 0.12 -0.01 -0.28 -0.04 1.69 1.48 3mysB1 LYS 81 HD3 0.13 0.16 -0.16 -0.04 1.68 1.77 3mysB1 LYS 81 HE2 0.22 -0.12 0.03 -0.04 2.99 3.07 3mysB1 LYS 81 HE3 0.28 0.07 -0.01 -0.04 2.99 3.29 3mysB1 ASN 82 H 0.01 0.10 -0.15 -0.55 8.53 7.95 3mysB1 ASN 82 HA -0.05 0.02 0.30 -0.75 4.76 4.27 3mysB1 ASN 82 HB2 0.05 0.25 0.22 -0.04 2.88 3.35 3mysB1 ASN 82 HB3 0.02 -0.15 0.24 -0.04 2.79 2.86 3mysB1 ASN 82 HD21 0.07 0.12 0.03 -0.04 7.03 7.20 3mysB1 ASN 82 HD22 0.01 -0.11 0.03 -0.04 7.74 7.63 3mysB1 ASN 83 H -0.07 0.14 -0.21 -0.55 8.53 7.85 3mysB1 ASN 83 HA -0.12 0.03 0.39 -0.75 4.76 4.32 3mysB1 ASN 83 HB2 -0.16 0.02 0.05 -0.04 2.88 2.74 3mysB1 ASN 83 HB3 -0.16 0.08 -0.03 -0.04 2.79 2.64 3mysB1 ASN 83 HD21 0.07 0.27 0.08 -0.04 7.03 7.41 3mysB1 ASN 83 HD22 0.05 -0.01 0.05 -0.04 7.74 7.78 3mysB1 ARG 84 H -0.18 0.03 -0.24 -0.55 8.46 7.51 3mysB1 ARG 84 HA -0.26 0.25 0.52 -0.75 4.34 4.09 3mysB1 ARG 84 HB2 -0.14 -0.06 0.00 -0.04 1.90 1.66 3mysB1 ARG 84 HB3 -0.19 0.11 0.05 -0.04 1.80 1.73 3mysB1 ARG 84 HG2 -0.49 0.27 0.12 -0.04 1.67 1.53 3mysB1 ARG 84 HG3 -0.32 -0.18 0.02 -0.04 1.67 1.14 3mysB1 ARG 84 HD2 -0.06 -0.06 0.00 -0.04 3.22 3.07 3mysB1 ARG 84 HD3 -0.13 0.12 -0.02 -0.04 3.22 3.14 3mysB1 GLY 85 H -0.25 0.01 -0.19 -0.55 8.43 7.45 3mysB1 GLY 85 HA2 -0.34 0.14 0.50 -0.51 4.01 3.80 3mysB1 GLY 85 HA3 -0.67 0.07 0.28 -0.51 4.01 3.17 3mysB1 ILE 86 H -0.49 0.60 0.04 -0.55 8.25 7.85 3mysB1 ILE 86 HA -0.39 -0.02 0.43 -0.75 4.18 3.45 3mysB1 ILE 86 HB -0.19 0.16 0.12 -0.04 1.89 1.95 3mysB1 ILE 86 HG12 -0.08 -0.04 0.07 -0.04 1.49 1.40 3mysB1 ILE 86 HG13 -0.44 -0.03 0.08 -0.04 1.21 0.78 3mysB1 ILE 86 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.74 3mysB1 ILE 86 HD13 -0.02 0.01 0.03 -0.04 0.88 0.86 3mysB1 LEU 87 H -0.19 0.35 -0.61 -0.55 8.37 7.38 3mysB1 LEU 87 HA -0.03 -0.04 0.27 -0.75 4.35 3.79 3mysB1 LEU 87 HB2 -0.10 0.11 0.13 -0.04 1.64 1.74 3mysB1 LEU 87 HB3 -0.13 0.16 0.11 -0.04 1.64 1.74 3mysB1 LEU 87 HG -0.04 -0.04 -0.25 -0.04 1.64 1.28 3mysB1 LEU 87 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.84 3mysB1 LEU 87 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 3mysB1 VAL 88 H -0.14 0.41 -0.30 -0.55 8.24 7.66 3mysB1 VAL 88 HA -0.01 0.18 0.53 -0.75 4.13 4.07 3mysB1 VAL 88 HB -0.11 0.11 0.23 -0.04 2.12 2.31 3mysB1 VAL 88 HG13 -0.01 -0.04 -0.16 -0.04 0.97 0.72 3mysB1 VAL 88 HG23 -0.07 0.09 0.07 -0.04 0.95 1.00 3mysB1 ILE 89 H -0.07 0.38 -0.00 -0.55 8.25 8.01 3mysB1 ILE 89 HA 0.41 0.01 0.33 -0.75 4.18 4.18 3mysB1 ILE 89 HB -0.01 0.09 0.20 -0.04 1.89 2.13 3mysB1 ILE 89 HG23 0.20 -0.00 -0.11 -0.04 0.93 0.97 3mysB1 LEU 90 H 0.10 0.59 -0.10 -0.55 8.37 8.42 3mysB1 LEU 90 HA 0.33 -0.00 0.27 -0.75 4.35 4.20 3mysB1 LEU 90 HB2 0.10 0.09 0.03 -0.04 1.64 1.82 3mysB1 LEU 90 HB3 0.14 -0.03 -0.02 -0.04 1.64 1.69 3mysB1 LEU 90 HG 0.08 0.06 0.06 -0.04 1.64 1.81 3mysB1 LEU 90 HD13 0.13 -0.02 -0.10 -0.04 0.93 0.90 3mysB1 LEU 90 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.91 3mysB1 ILE 91 H 0.12 0.49 -0.25 -0.55 8.25 8.06 3mysB1 ILE 91 HA 0.14 -0.03 0.44 -0.75 4.18 3.97 3mysB1 ILE 91 HB 0.06 0.25 0.23 -0.04 1.89 2.39 3mysB1 ILE 91 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.80 3mysB1 TYR 92 H 0.25 0.65 -0.11 -0.55 8.29 8.52 3mysB1 TYR 92 HA -0.04 0.07 0.32 -0.75 4.56 4.15 3mysB1 TYR 92 HB2 0.02 -0.00 0.12 -0.04 3.06 3.15 3mysB1 TYR 92 HB3 0.07 0.12 0.16 -0.04 2.98 3.28 3mysB1 TYR 92 HD2 -0.76 0.05 0.01 -0.04 7.15 6.41 3mysB1 TYR 92 HE2 -0.69 -0.02 -0.27 -0.04 6.85 5.83 3mysB1 GLU 93 H 0.27 0.41 -0.20 -0.55 8.60 8.53 3mysB1 GLU 93 HA -0.22 0.06 0.44 -0.75 4.29 3.81 3mysB1 GLU 93 HB2 0.50 -0.03 0.08 -0.04 2.09 2.60 3mysB1 GLU 93 HB3 0.06 0.05 0.12 -0.04 1.99 2.18 3mysB1 GLU 93 HG2 -0.63 -0.01 -0.14 -0.04 2.34 1.52 3mysB1 GLU 93 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 3mysB1 TYR 94 H 0.27 0.55 -0.09 -0.55 8.29 8.47 3mysB1 TYR 94 HA 0.02 0.09 0.13 -0.75 4.56 4.05 3mysB1 TYR 94 HB2 0.10 0.10 -0.05 -0.04 3.06 3.17 3mysB1 TYR 94 HB3 0.10 -0.17 0.04 -0.04 2.98 2.90 3mysB1 TYR 94 HD2 0.04 0.18 0.05 -0.04 7.15 7.37 3mysB1 TYR 94 HE2 -0.07 -0.03 -0.03 -0.04 6.85 6.68 3mysB1 VAL 95 H 0.05 0.57 -0.36 -0.55 8.24 7.96 3mysB1 VAL 95 HA 0.05 -0.13 0.42 -0.75 4.13 3.71 3mysB1 LYS 96 H -0.04 0.45 -0.21 -0.55 8.42 8.06 3mysB1 LYS 96 HA 0.00 -0.01 0.59 -0.75 4.32 4.15 3mysB1 LYS 96 HB2 0.00 0.03 -0.23 -0.04 1.87 1.63 3mysB1 LYS 96 HB3 -0.06 0.03 -0.06 -0.04 1.79 1.66 3mysB1 LYS 96 HG2 -0.05 0.12 -0.22 -0.04 1.46 1.26 3mysB1 LYS 96 HG3 -0.04 -0.08 0.06 -0.04 1.46 1.36 3mysB1 LYS 96 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 3mysB1 LYS 96 HD3 -0.03 0.04 -0.05 -0.04 1.68 1.60 3mysB1 LYS 96 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 3mysB1 LYS 96 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.89 3mysB1 ASN 97 H -0.05 0.06 0.09 -0.55 8.53 8.09 3mysB1 ASN 97 HA -0.12 0.11 0.63 -0.75 4.76 4.62 3mysB1 ASN 97 HB2 -0.06 -0.01 0.11 -0.04 2.88 2.88 3mysB1 ASN 97 HB3 -0.05 -0.03 0.18 -0.04 2.79 2.84 3mysB1 ASN 97 HD21 -0.05 -0.02 -0.05 -0.04 7.03 6.87 3mysB1 ASN 97 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.63 3mysB1 ARG 98 H -0.11 0.29 0.28 -0.55 8.46 8.36 3mysB1 ARG 98 HA -0.07 -0.00 0.56 -0.75 4.34 4.07 3mysB1 ARG 98 HB2 -0.08 -0.08 0.10 -0.04 1.90 1.80 3mysB1 ARG 98 HB3 -0.09 0.11 -0.59 -0.04 1.80 1.19 3mysB1 ARG 98 HG2 -0.20 -0.01 -0.16 -0.04 1.67 1.27 3mysB1 ARG 98 HG3 -0.16 0.09 -0.18 -0.04 1.67 1.38 3mysB1 ARG 98 HD2 -0.11 -0.05 -0.08 -0.04 3.22 2.94 3mysB1 ARG 98 HD3 -0.13 0.06 -0.17 -0.04 3.22 2.93 3mysB1 ASP 99 H -0.06 0.12 0.16 -0.55 8.40 8.07 3mysB1 ASP 99 HA -0.03 0.10 0.73 -0.75 4.63 4.68 3mysB1 ILE 100 H 0.01 0.23 0.17 -0.55 8.25 8.11 3mysB1 ILE 100 HA -0.17 0.15 0.84 -0.75 4.18 4.25 3mysB1 ILE 100 HB -0.05 -0.05 0.10 -0.04 1.89 1.86 3mysB1 ILE 100 HG12 -0.53 0.10 -0.19 -0.04 1.49 0.83 3mysB1 ILE 100 HG13 -0.23 0.03 -0.47 -0.04 1.21 0.50 3mysB1 ILE 100 HG23 -1.01 0.01 -0.12 -0.04 0.93 -0.23 3mysB1 ILE 100 HD13 -0.57 0.02 -0.04 -0.04 0.88 0.26 3mysB1 ASN 101 H -0.02 0.15 0.14 -0.55 8.53 8.26 3mysB1 ASN 101 HA 0.12 0.25 0.74 -0.75 4.76 5.11 3mysB1 ASN 101 HB2 0.07 -0.04 0.19 -0.04 2.88 3.05 3mysB1 ASN 101 HB3 0.04 0.11 0.07 -0.04 2.79 2.97 3mysB1 ASN 101 HD21 0.02 0.08 0.04 -0.04 7.03 7.12 3mysB1 ASN 101 HD22 0.01 0.08 0.04 -0.04 7.74 7.83 3mysB1 SER 102 H 0.13 0.22 0.20 -0.55 8.46 8.46 3mysB1 SER 102 HA 0.32 0.12 0.23 -0.75 4.49 4.40 3mysB1 SER 102 HB2 0.14 0.06 0.06 -0.04 3.95 4.17 3mysB1 SER 102 HB3 0.12 0.07 0.12 -0.04 3.93 4.19 3mysB1 SER 103 H 0.12 0.06 -0.21 -0.55 8.46 7.88 3mysB1 SER 103 HA 0.14 0.15 0.54 -0.75 4.49 4.56 3mysB1 SER 103 HB2 0.08 0.07 0.08 -0.04 3.95 4.15 3mysB1 SER 103 HB3 0.08 -0.06 0.10 -0.04 3.93 4.00 3mysB1 GLU 104 H 0.10 0.12 -0.23 -0.55 8.60 8.04 3mysB1 GLU 104 HA 0.05 0.13 0.46 -0.75 4.29 4.18 3mysB1 GLU 104 HB2 -0.06 0.10 0.11 -0.04 2.09 2.20 3mysB1 GLU 104 HB3 0.03 0.10 0.05 -0.04 1.99 2.13 3mysB1 GLU 104 HG2 0.03 0.08 0.05 -0.04 2.34 2.45 3mysB1 GLU 104 HG3 0.02 -0.15 0.07 -0.04 2.34 2.25 3mysB1 TRP 105 H 0.30 0.34 -0.20 -0.55 7.97 7.86 3mysB1 TRP 105 HA 0.20 0.08 0.58 -0.75 4.62 4.73 3mysB1 TRP 105 HB2 0.14 0.05 0.01 -0.04 3.23 3.39 3mysB1 TRP 105 HB3 0.34 -0.03 -0.09 -0.04 3.23 3.41 3mysB1 TRP 105 HD1 -0.01 -0.00 -0.31 -0.04 7.22 6.86 3mysB1 TRP 105 HE1 -0.06 0.06 -0.02 -0.04 10.20 10.14 3mysB1 TRP 105 HE3 0.31 -0.11 0.03 -0.04 7.59 7.77 3mysB1 TRP 105 HZ2 -0.08 0.03 -0.02 -0.04 7.44 7.34 3mysB1 TRP 105 HZ3 0.29 -0.02 0.02 -0.04 7.13 7.38 3mysB1 TRP 105 HH2 0.08 0.04 -0.02 -0.04 7.19 7.25 3mysB1 GLU 106 H 0.31 0.34 -0.29 -0.55 8.60 8.41 3mysB1 GLU 106 HA 0.30 0.02 0.54 -0.75 4.29 4.40 3mysB1 GLU 106 HB2 0.20 0.07 0.21 -0.04 2.09 2.53 3mysB1 GLU 106 HB3 0.18 0.26 0.18 -0.04 1.99 2.56 3mysB1 GLU 106 HG2 0.05 -0.01 -0.10 -0.04 2.34 2.24 3mysB1 GLU 106 HG3 0.07 -0.04 0.05 -0.04 2.34 2.37 3mysB1 LYS 107 H 0.11 0.29 -0.34 -0.55 8.42 7.92 3mysB1 LYS 107 HA 0.03 0.09 0.38 -0.75 4.32 4.06 3mysB1 LYS 107 HB2 -0.03 0.14 0.14 -0.04 1.87 2.08 3mysB1 LYS 107 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.74 3mysB1 LYS 107 HG2 0.13 0.19 0.09 -0.04 1.46 1.83 3mysB1 LYS 107 HG3 0.10 0.10 0.13 -0.04 1.46 1.75 3mysB1 LYS 107 HD2 0.03 -0.04 0.08 -0.04 1.69 1.72 3mysB1 LYS 107 HD3 0.05 -0.02 0.14 -0.04 1.68 1.82 3mysB1 LYS 107 HE2 0.07 -0.04 -0.01 -0.04 2.99 2.96 3mysB1 LYS 107 HE3 0.04 -0.07 0.02 -0.04 2.99 2.93 3mysB1 ALA 108 H -0.07 0.28 -0.19 -0.55 8.40 7.87 3mysB1 ALA 108 HA -0.21 0.09 0.56 -0.75 4.34 4.02 3mysB1 ALA 108 HB3 -0.47 0.03 0.06 -0.04 1.41 0.98 3mysB1 ALA 109 H 0.25 0.66 -0.18 -0.55 8.40 8.58 3mysB1 ALA 109 HA 0.22 -0.03 0.41 -0.75 4.34 4.19 3mysB1 ALA 109 HB3 0.33 0.02 0.07 -0.04 1.41 1.80 3mysB1 CYS 110 H -0.15 0.29 -0.63 -0.55 8.50 7.47 3mysB1 CYS 110 HA -1.33 0.04 0.49 -0.75 4.58 3.02 3mysB1 CYS 110 HB2 -0.61 0.10 0.06 -0.04 2.97 2.49 3mysB1 CYS 110 HB3 -0.20 0.23 0.12 -0.04 2.97 3.07 3mysB1 LEU 111 H -0.10 0.41 -0.12 -0.55 8.37 8.02 3mysB1 LEU 111 HA -0.02 0.02 0.32 -0.75 4.35 3.91 3mysB1 LEU 111 HB2 -0.02 0.09 0.10 -0.04 1.64 1.77 3mysB1 LEU 111 HB3 0.10 -0.04 -0.01 -0.04 1.64 1.65 3mysB1 LEU 111 HG -0.04 0.24 0.08 -0.04 1.64 1.88 3mysB1 LEU 111 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 3mysB1 LEU 111 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.76 3mysB1 ALA 112 H -0.02 0.60 -0.16 -0.55 8.40 8.27 3mysB1 ALA 112 HA -0.09 0.05 0.56 -0.75 4.34 4.11 3mysB1 ALA 112 HB3 -0.15 -0.01 0.09 -0.04 1.41 1.30 3mysB1 TRP 113 H 0.11 0.56 -0.25 -0.55 7.97 7.84 3mysB1 TRP 113 HA 0.18 -0.03 0.51 -0.75 4.62 4.52 3mysB1 TRP 113 HB2 -0.28 0.20 0.18 -0.04 3.23 3.28 3mysB1 TRP 113 HB3 -0.01 -0.04 0.00 -0.04 3.23 3.14 3mysB1 TRP 113 HD1 0.02 0.18 -0.02 -0.04 7.22 7.36 3mysB1 TRP 113 HE1 -0.54 0.36 0.00 -0.04 10.20 9.99 3mysB1 TRP 113 HE3 0.13 -0.08 0.07 -0.04 7.59 7.67 3mysB1 TRP 113 HZ2 -0.54 0.00 0.02 -0.04 7.44 6.88 3mysB1 TRP 113 HZ3 -0.02 0.18 -0.02 -0.04 7.13 7.22 3mysB1 TRP 113 HH2 -0.27 0.02 -0.01 -0.04 7.19 6.89 3mysB1 CYS 114 H 0.06 0.47 -0.26 -0.55 8.50 8.22 3mysB1 CYS 114 HA 0.03 0.04 0.47 -0.75 4.58 4.36 3mysB1 CYS 114 HB2 -0.06 0.10 0.13 -0.04 2.97 3.11 3mysB1 CYS 114 HB3 -0.38 -0.05 0.03 -0.04 2.97 2.53 3mysB1 ILE 115 H 0.14 0.50 -0.22 -0.55 8.25 8.13 3mysB1 ILE 115 HA 0.20 0.06 0.47 -0.75 4.18 4.16 3mysB1 ILE 115 HB -0.02 0.03 -0.01 -0.04 1.89 1.86 3mysB1 ILE 115 HG12 0.13 -0.07 -0.04 -0.04 1.49 1.47 3mysB1 ILE 115 HG13 0.12 0.38 0.12 -0.04 1.21 1.79 3mysB1 ILE 115 HG23 0.00 -0.02 0.01 -0.04 0.93 0.88 3mysB1 ILE 115 HD13 -0.14 0.01 -0.12 -0.04 0.88 0.60 3mysB1 GLU 116 H 0.12 0.32 -0.30 -0.55 8.60 8.19 3mysB1 GLU 116 HA 0.08 -0.01 0.54 -0.75 4.29 4.14 3mysB1 GLU 116 HB2 0.37 0.13 0.15 -0.04 2.09 2.70 3mysB1 GLU 116 HB3 0.23 0.10 0.10 -0.04 1.99 2.37 3mysB1 GLU 116 HG2 -0.12 0.12 0.05 -0.04 2.34 2.35 3mysB1 GLU 116 HG3 -0.41 0.02 0.03 -0.04 2.34 1.94 3mysB1 ILE 117 H 0.23 0.59 -0.05 -0.55 8.25 8.46 3mysB1 ILE 117 HA 0.09 0.06 0.58 -0.75 4.18 4.15 3mysB1 ILE 117 HB 0.06 0.11 0.17 -0.04 1.89 2.19 3mysB1 ILE 117 HG12 0.31 -0.04 0.02 -0.04 1.49 1.74 3mysB1 ILE 117 HG13 0.33 0.11 0.07 -0.04 1.21 1.69 3mysB1 ILE 117 HG23 -0.06 -0.03 -0.10 -0.04 0.93 0.70 3mysB1 ILE 117 HD13 0.16 -0.03 -0.11 -0.04 0.88 0.87 3mysB1 LEU 118 H 0.04 0.47 -0.27 -0.55 8.37 8.06 3mysB1 LEU 118 HA -0.20 0.03 0.34 -0.75 4.35 3.77 3mysB1 LEU 118 HB2 0.05 0.06 0.13 -0.04 1.64 1.84 3mysB1 LEU 118 HB3 -0.00 0.15 0.19 -0.04 1.64 1.93 3mysB1 LEU 118 HG -1.04 -0.04 -0.15 -0.04 1.64 0.37 3mysB1 LEU 118 HD13 -0.12 -0.01 0.04 -0.04 0.93 0.80 3mysB1 LEU 118 HD23 0.16 -0.00 -0.01 -0.04 0.89 1.00 3mysB1 GLN 119 H 0.02 0.53 -0.10 -0.55 8.47 8.37 3mysB1 GLN 119 HA 0.14 -0.00 0.47 -0.75 4.36 4.21 3mysB1 GLN 119 HB2 0.25 -0.02 0.12 -0.04 2.15 2.46 3mysB1 GLN 119 HB3 0.11 0.07 0.21 -0.04 2.02 2.36 3mysB1 GLN 119 HG2 0.11 -0.09 0.00 -0.04 2.40 2.38 3mysB1 GLN 119 HG3 0.14 0.07 -0.26 -0.04 2.39 2.29 3mysB1 GLN 119 HE21 0.20 0.02 -0.00 -0.04 6.97 7.14 3mysB1 GLN 119 HE22 0.14 -0.02 -0.01 -0.04 7.69 7.76 3mysB1 ALA 120 H 0.03 0.61 -0.20 -0.55 8.40 8.30 3mysB1 ALA 120 HA 0.03 0.05 0.42 -0.75 4.34 4.09 3mysB1 ALA 120 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 3mysB1 ALA 121 H -0.12 0.52 -0.32 -0.55 8.40 7.93 3mysB1 ALA 121 HA -0.03 0.01 0.47 -0.75 4.34 4.03 3mysB1 ALA 121 HB3 -0.09 0.01 0.09 -0.04 1.41 1.38 3mysB1 PHE 122 H -0.27 0.67 0.09 -0.55 8.34 8.28 3mysB1 PHE 122 HA -0.05 -0.02 0.48 -0.75 4.62 4.28 3mysB1 PHE 122 HB2 -0.07 0.14 0.22 -0.04 3.15 3.40 3mysB1 PHE 122 HB3 -0.09 -0.05 0.04 -0.04 3.06 2.92 3mysB1 PHE 122 HD2 -0.50 -0.05 -0.01 -0.04 7.28 6.68 3mysB1 PHE 122 HE2 -0.66 -0.04 -0.03 -0.04 7.38 6.61 3mysB1 PHE 122 HZ -0.15 -0.04 0.01 -0.04 7.32 7.10 3mysB1 LEU 123 H 0.13 0.63 -0.27 -0.55 8.37 8.32 3mysB1 LEU 123 HA 0.13 0.01 0.23 -0.75 4.35 3.97 3mysB1 LEU 123 HB2 0.12 -0.08 0.04 -0.04 1.64 1.69 3mysB1 LEU 123 HB3 0.14 0.01 0.05 -0.04 1.64 1.80 3mysB1 LEU 123 HG 0.08 0.16 0.14 -0.04 1.64 1.98 3mysB1 LEU 123 HD13 0.11 -0.00 -0.18 -0.04 0.93 0.81 3mysB1 LEU 123 HD23 0.09 0.00 -0.06 -0.04 0.89 0.88 3mysB1 VAL 124 H 0.09 0.51 -0.17 -0.55 8.24 8.12 3mysB1 VAL 124 HA 0.20 -0.05 0.46 -0.75 4.13 3.98 3mysB1 VAL 124 HB 0.08 0.16 0.16 -0.04 2.12 2.48 3mysB1 VAL 124 HG13 0.28 -0.04 -0.13 -0.04 0.97 1.04 3mysB1 VAL 124 HG23 0.00 0.05 0.05 -0.04 0.95 1.01 3mysB1 ALA 125 H 0.10 0.50 -0.25 -0.55 8.40 8.21 3mysB1 ALA 125 HA 0.05 0.01 0.32 -0.75 4.34 3.96 3mysB1 ALA 125 HB3 0.07 0.03 0.09 -0.04 1.41 1.56 3mysB1 ASP 126 H 0.08 0.83 0.05 -0.55 8.40 8.81 3mysB1 ASP 126 HA 0.00 0.02 0.31 -0.75 4.63 4.21 3mysB1 ASP 126 HB2 0.04 0.07 0.10 -0.04 2.71 2.88 3mysB1 ASP 126 HB3 0.08 0.04 0.08 -0.04 2.70 2.86 3mysB1 ASP 127 H 0.08 0.44 -0.48 -0.55 8.40 7.89 3mysB1 ASP 127 HA 0.08 0.02 0.38 -0.75 4.63 4.36 3mysB1 ASP 127 HB2 0.21 0.17 0.11 -0.04 2.71 3.16 3mysB1 ASP 127 HB3 0.38 -0.11 -0.07 -0.04 2.70 2.86 3mysB1 ILE 128 H -0.09 0.43 -0.20 -0.55 8.25 7.84 3mysB1 ILE 128 HA -1.03 -0.02 0.47 -0.75 4.18 2.85 3mysB1 ILE 128 HB -0.11 0.18 0.19 -0.04 1.89 2.11 3mysB1 ILE 128 HG12 -0.18 -0.13 0.03 -0.04 1.49 1.17 3mysB1 ILE 128 HG13 -0.08 0.16 0.11 -0.04 1.21 1.37 3mysB1 ILE 128 HG23 -0.16 -0.02 -0.08 -0.04 0.93 0.62 3mysB1 ILE 128 HD13 0.07 -0.05 -0.17 -0.04 0.88 0.69 3mysB1 MET 129 H -0.09 0.48 -0.14 -0.55 8.47 8.17 3mysB1 MET 129 HA -0.07 0.03 0.30 -0.75 4.52 4.02 3mysB1 MET 129 HB2 -0.04 0.05 0.12 -0.04 2.15 2.24 3mysB1 MET 129 HB3 -0.04 0.01 -0.02 -0.04 2.03 1.94 3mysB1 MET 129 HG2 -0.04 -0.04 -0.01 -0.04 2.63 2.50 3mysB1 MET 129 HG3 -0.04 0.10 0.02 -0.04 2.56 2.60 3mysB1 MET 129 HE3 -0.02 -0.02 -0.23 -0.04 2.10 1.79 3mysB1 ASP 130 H -0.04 0.63 -0.01 -0.55 8.40 8.44 3mysB1 ASP 130 HA -0.02 0.16 0.63 -0.75 4.63 4.64 3mysB1 ASP 130 HB2 0.02 0.02 0.03 -0.04 2.71 2.73 3mysB1 ASP 130 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 3mysB1 LYS 131 H -0.10 0.21 -0.80 -0.55 8.42 7.18 3mysB1 LYS 131 HA 0.04 0.00 0.37 -0.75 4.32 3.98 3mysB1 LYS 131 HB2 0.02 0.10 -0.25 -0.04 1.87 1.70 3mysB1 LYS 131 HB3 0.08 -0.09 0.25 -0.04 1.79 2.00 3mysB1 LYS 131 HG2 -0.02 0.13 0.01 -0.04 1.46 1.54 3mysB1 LYS 131 HG3 0.03 -0.07 0.01 -0.04 1.46 1.39 3mysB1 LYS 131 HD2 0.19 0.03 0.07 -0.04 1.69 1.94 3mysB1 LYS 131 HD3 0.09 -0.08 0.04 -0.04 1.68 1.69 3mysB1 LYS 131 HE2 0.08 -0.05 0.03 -0.04 2.99 3.01 3mysB1 LYS 131 HE3 0.14 0.06 0.04 -0.04 2.99 3.19 3mysB1 GLY 132 H 0.15 0.44 0.04 -0.55 8.43 8.51 3mysB1 GLY 132 HA2 0.11 0.10 0.49 -0.51 4.01 4.20 3mysB1 GLY 132 HA3 0.18 -0.07 0.29 -0.51 4.01 3.90 3mysB1 GLU 133 H 0.11 -0.02 0.23 -0.55 8.60 8.38 3mysB1 GLU 133 HA 0.07 0.21 0.91 -0.75 4.29 4.72 3mysB1 GLU 133 HB2 0.07 -0.08 0.12 -0.04 2.09 2.16 3mysB1 GLU 133 HB3 0.08 -0.02 0.04 -0.04 1.99 2.05 3mysB1 GLU 133 HG2 0.06 0.09 -0.10 -0.04 2.34 2.34 3mysB1 GLU 133 HG3 0.07 0.06 -0.13 -0.04 2.34 2.29 3mysB1 MET 134 H 0.09 0.06 0.30 -0.55 8.47 8.37 3mysB1 MET 134 HA 0.11 0.29 0.99 -0.75 4.52 5.16 3mysB1 MET 134 HB2 0.04 -0.20 0.06 -0.04 2.15 2.02 3mysB1 MET 134 HB3 0.03 0.16 0.00 -0.04 2.03 2.18 3mysB1 MET 134 HG2 0.08 -0.11 -0.62 -0.04 2.63 1.95 3mysB1 MET 134 HG3 0.03 -0.04 -0.19 -0.04 2.56 2.32 3mysB1 MET 134 HE3 -0.09 -0.00 -0.28 -0.04 2.10 1.69 3mysB1 ARG 135 H 0.08 0.75 0.19 -0.55 8.46 8.93 3mysB1 ARG 135 HA 0.07 0.02 0.47 -0.75 4.34 4.15 3mysB1 ARG 135 HB2 0.13 -0.01 -0.15 -0.04 1.90 1.83 3mysB1 ARG 135 HB3 0.13 0.02 -0.03 -0.04 1.80 1.88 3mysB1 ARG 135 HG2 0.12 -0.01 -0.07 -0.04 1.67 1.66 3mysB1 ARG 135 HG3 0.08 0.04 -0.13 -0.04 1.67 1.63 3mysB1 ARG 135 HD2 0.10 -0.02 0.00 -0.04 3.22 3.26 3mysB1 ARG 135 HD3 0.09 0.01 0.09 -0.04 3.22 3.36 3mysB1 ARG 136 H 0.04 0.15 0.06 -0.55 8.46 8.16 3mysB1 ARG 136 HA 0.02 0.06 0.32 -0.75 4.34 3.97 3mysB1 ARG 136 HB2 -0.02 0.17 -0.07 -0.04 1.90 1.93 3mysB1 ARG 136 HB3 -0.02 0.07 0.17 -0.04 1.80 1.98 3mysB1 ARG 136 HG2 0.03 0.03 -0.06 -0.04 1.67 1.63 3mysB1 ARG 136 HG3 0.05 -0.12 -0.12 -0.04 1.67 1.43 3mysB1 ARG 136 HD2 0.02 0.06 -0.19 -0.04 3.22 3.08 3mysB1 ARG 136 HD3 -0.00 0.05 -0.32 -0.04 3.22 2.91 3mysB1 ASN 137 H 0.00 0.44 -0.12 -0.55 8.53 8.31 3mysB1 ASN 137 HA -0.03 -0.01 0.25 -0.75 4.76 4.22 3mysB1 ASN 137 HB2 -0.03 0.23 -0.26 -0.04 2.88 2.77 3mysB1 ASN 137 HB3 -0.04 -0.05 0.17 -0.04 2.79 2.83 3mysB1 ASN 137 HD21 -0.00 -0.03 0.00 -0.04 7.03 6.96 3mysB1 ASN 137 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68 3mysB1 LYS 138 H -0.03 0.44 -0.38 -0.55 8.42 7.90 3mysB1 LYS 138 HA -0.17 0.10 0.64 -0.75 4.32 4.13 3mysB1 LYS 138 HB2 0.06 -0.06 0.13 -0.04 1.87 1.96 3mysB1 LYS 138 HB3 -0.09 0.00 0.10 -0.04 1.79 1.76 3mysB1 LYS 138 HG2 -0.14 0.16 -0.11 -0.04 1.46 1.33 3mysB1 LYS 138 HG3 -0.15 0.08 -0.05 -0.04 1.46 1.30 3mysB1 LYS 138 HD2 -0.84 -0.09 0.02 -0.04 1.69 0.74 3mysB1 LYS 138 HD3 -0.28 -0.06 0.01 -0.04 1.68 1.31 3mysB1 LYS 138 HE2 -0.29 0.04 0.07 -0.04 2.99 2.77 3mysB1 LYS 138 HE3 -0.78 0.09 0.09 -0.04 2.99 2.35 3mysB1 TYR 139 H -0.12 0.08 0.11 -0.55 8.29 7.82 3mysB1 TYR 139 HA 0.06 0.20 0.60 -0.75 4.56 4.67 3mysB1 TYR 139 HB2 0.13 -0.04 0.04 -0.04 3.06 3.14 3mysB1 TYR 139 HB3 0.01 0.07 -0.01 -0.04 2.98 3.00 3mysB1 TYR 139 HD2 0.03 0.06 0.05 -0.04 7.15 7.25 3mysB1 TYR 139 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 3mysB1 CYS 140 H 0.19 0.39 0.06 -0.55 8.50 8.58 3mysB1 CYS 140 HA 0.29 0.08 0.44 -0.75 4.58 4.64 3mysB1 CYS 140 HB2 -0.04 0.06 -0.11 -0.04 2.97 2.84 3mysB1 CYS 140 HB3 0.34 -0.06 -0.14 -0.04 2.97 3.07 3mysB1 TRP 141 H 0.47 0.22 0.10 -0.55 7.97 8.21 3mysB1 TRP 141 HA -0.14 0.09 0.26 -0.75 4.62 4.08 3mysB1 TRP 141 HB2 0.10 0.12 0.08 -0.04 3.23 3.49 3mysB1 TRP 141 HB3 0.12 -0.04 0.09 -0.04 3.23 3.35 3mysB1 TRP 141 HD1 0.07 -0.02 -0.13 -0.04 7.22 7.10 3mysB1 TRP 141 HE1 0.05 -0.00 -0.16 -0.04 10.20 10.05 3mysB1 TRP 141 HE3 -0.82 0.04 -0.03 -0.04 7.59 6.74 3mysB1 TRP 141 HZ2 -0.51 0.00 -0.08 -0.04 7.44 6.81 3mysB1 TRP 141 HZ3 -0.49 0.00 -0.10 -0.04 7.13 6.50 3mysB1 TRP 141 HH2 -0.53 0.02 -0.10 -0.04 7.19 6.55 3mysB1 TYR 142 H 0.40 0.10 -0.35 -0.55 8.29 7.88 3mysB1 TYR 142 HA -0.17 0.08 0.06 -0.75 4.56 3.78 3mysB1 TYR 142 HB2 0.01 -0.07 -0.11 -0.04 3.06 2.85 3mysB1 TYR 142 HB3 0.10 0.03 -0.03 -0.04 2.98 3.03 3mysB1 TYR 142 HD2 0.05 -0.13 -0.18 -0.04 7.15 6.85 3mysB1 TYR 142 HE2 0.03 -0.04 -0.13 -0.04 6.85 6.68 3mysB1 LEU 143 H -0.51 0.40 -0.44 -0.55 8.37 7.27 3mysB1 LEU 143 HA -0.47 0.05 0.44 -0.75 4.35 3.62 3mysB1 LEU 143 HB2 -0.31 0.15 0.05 -0.04 1.64 1.49 3mysB1 LEU 143 HB3 -0.35 -0.06 0.00 -0.04 1.64 1.20 3mysB1 LEU 143 HG -1.14 -0.07 -0.05 -0.04 1.64 0.34 3mysB1 LEU 143 HD13 -0.10 0.02 0.13 -0.04 0.93 0.94 3mysB1 LEU 143 HD23 -0.26 0.01 0.02 -0.04 0.89 0.63 3mysB1 LEU 144 H -0.29 0.30 -0.23 -0.55 8.37 7.60 3mysB1 LEU 144 HA -0.25 -0.01 0.46 -0.75 4.35 3.79 3mysB1 LEU 144 HB2 -0.52 0.38 0.16 -0.04 1.64 1.61 3mysB1 LEU 144 HB3 -0.42 -0.18 -0.02 -0.04 1.64 0.98 3mysB1 LEU 144 HG -0.21 -0.06 0.03 -0.04 1.64 1.36 3mysB1 LEU 144 HD13 -0.04 0.03 -0.06 -0.04 0.93 0.81 3mysB1 LEU 144 HD23 -0.46 0.01 -0.02 -0.04 0.89 0.38 3mysB1 LYS 145 H -0.19 0.13 0.22 -0.55 8.42 8.03 3mysB1 LYS 145 HA -0.14 0.16 0.41 -0.75 4.32 4.00 3mysB1 LYS 145 HB2 -0.11 -0.04 0.12 -0.04 1.87 1.80 3mysB1 LYS 145 HB3 -0.09 0.02 0.08 -0.04 1.79 1.75 3mysB1 LYS 145 HG2 -0.15 0.04 0.11 -0.04 1.46 1.42 3mysB1 LYS 145 HG3 -0.10 -0.01 0.06 -0.04 1.46 1.37 3mysB1 LYS 145 HD2 -0.09 -0.04 0.06 -0.04 1.69 1.59 3mysB1 LYS 145 HD3 -0.12 0.11 -0.03 -0.04 1.68 1.60 3mysB1 LYS 145 HE2 -0.11 0.05 0.04 -0.04 2.99 2.93 3mysB1 LYS 145 HE3 -0.08 -0.04 0.03 -0.04 2.99 2.87 3mysB1 ASP 146 H -0.18 0.02 -0.17 -0.55 8.40 7.52 3mysB1 ASP 146 HA -0.10 0.14 0.63 -0.75 4.63 4.54 3mysB1 ASP 146 HB2 -0.18 -0.05 0.00 -0.04 2.71 2.45 3mysB1 ASP 146 HB3 -0.09 0.03 -0.01 -0.04 2.70 2.60 3mysB1 VAL 147 H -0.27 0.27 -0.64 -0.55 8.24 7.04 3mysB1 VAL 147 HA -0.20 0.09 0.65 -0.75 4.13 3.92 3mysB1 VAL 147 HB -0.64 0.13 0.13 -0.04 2.12 1.69 3mysB1 VAL 147 HG13 -0.89 0.01 -0.25 -0.04 0.97 -0.21 3mysB1 VAL 147 HG23 -1.34 -0.04 -0.15 -0.04 0.95 -0.63 3mysB1 GLU 148 H -0.25 0.49 0.08 -0.55 8.60 8.38 3mysB1 GLU 148 HA -0.06 0.30 0.44 -0.75 4.29 4.21 3mysB1 GLU 148 HB2 -0.05 0.12 0.12 -0.04 2.09 2.24 3mysB1 GLU 148 HB3 -0.02 -0.13 0.15 -0.04 1.99 1.95 3mysB1 GLU 148 HG2 -0.08 0.03 0.01 -0.04 2.34 2.26 3mysB1 GLU 148 HG3 -0.10 0.03 -0.36 -0.04 2.34 1.87 3mysB1 THR 149 H 0.10 0.23 0.17 -0.55 8.28 8.22 3mysB1 THR 149 HA 0.11 0.03 0.43 -0.75 4.39 4.20 3mysB1 THR 149 HB 0.03 -0.03 0.13 -0.04 4.32 4.41 3mysB1 THR 149 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 3mysB1 LYS 150 H 0.02 0.13 -0.21 -0.55 8.42 7.80 3mysB1 LYS 150 HA 0.03 0.03 0.23 -0.75 4.32 3.86 3mysB1 LYS 150 HB2 0.01 0.01 0.02 -0.04 1.87 1.88 3mysB1 LYS 150 HB3 0.01 -0.00 0.08 -0.04 1.79 1.84 3mysB1 LYS 150 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.41 3mysB1 LYS 150 HG3 -0.01 0.10 -0.01 -0.04 1.46 1.49 3mysB1 LYS 150 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 3mysB1 LYS 150 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 3mysB1 LYS 150 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 3mysB1 LYS 150 HE3 -0.04 0.05 -0.02 -0.04 2.99 2.94 3mysB1 ASN 151 H 0.01 0.51 -0.14 -0.55 8.53 8.36 3mysB1 ASN 151 HA 0.07 0.04 0.61 -0.75 4.76 4.73 3mysB1 ASN 151 HB2 -0.01 0.27 0.10 -0.04 2.88 3.20 3mysB1 ASN 151 HB3 0.20 -0.10 -0.01 -0.04 2.79 2.84 3mysB1 ASN 151 HD21 -0.08 -0.08 0.05 -0.04 7.03 6.88 3mysB1 ASN 151 HD22 -0.06 0.39 0.22 -0.04 7.74 8.24 3mysB1 ALA 152 H 0.09 0.49 -0.31 -0.55 8.40 8.12 3mysB1 ALA 152 HA 0.42 0.00 0.16 -0.75 4.34 4.17 3mysB1 ALA 152 HB3 0.21 0.02 -0.04 -0.04 1.41 1.57 3mysB1 VAL 153 H 0.10 0.68 -0.05 -0.55 8.24 8.42 3mysB1 VAL 153 HA 0.08 0.03 0.39 -0.75 4.13 3.87 3mysB1 VAL 153 HB 0.06 0.08 0.08 -0.04 2.12 2.30 3mysB1 VAL 153 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 3mysB1 VAL 153 HG23 0.03 0.03 0.00 -0.04 0.95 0.97 3mysB1 ASN 154 H 0.11 0.37 -0.27 -0.55 8.53 8.19 3mysB1 ASN 154 HA 0.11 0.02 0.45 -0.75 4.76 4.58 3mysB1 ASN 154 HB2 0.09 0.10 0.16 -0.04 2.88 3.18 3mysB1 ASN 154 HB3 0.14 0.13 0.11 -0.04 2.79 3.13 3mysB1 ASN 154 HD21 0.13 -0.03 -0.03 -0.04 7.03 7.06 3mysB1 ASN 154 HD22 0.11 0.03 -0.02 -0.04 7.74 7.82 3mysB1 ASP 155 H 0.24 0.69 -0.13 -0.55 8.40 8.65 3mysB1 ASP 155 HA 0.29 -0.04 0.49 -0.75 4.63 4.61 3mysB1 ASP 155 HB2 0.39 0.09 0.08 -0.04 2.71 3.24 3mysB1 ASP 155 HB3 0.22 -0.07 -0.00 -0.04 2.70 2.81 3mysB1 VAL 156 H 0.14 0.62 -0.16 -0.55 8.24 8.29 3mysB1 VAL 156 HA 0.05 0.02 0.46 -0.75 4.13 3.91 3mysB1 VAL 156 HB 0.08 0.19 0.16 -0.04 2.12 2.51 3mysB1 VAL 156 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.80 3mysB1 VAL 156 HG23 0.09 0.07 -0.00 -0.04 0.95 1.07 3mysB1 LEU 157 H 0.11 0.38 -0.29 -0.55 8.37 8.02 3mysB1 LEU 157 HA 0.16 0.03 0.37 -0.75 4.35 4.15 3mysB1 LEU 157 HB2 0.11 0.17 0.15 -0.04 1.64 2.03 3mysB1 LEU 157 HB3 0.12 -0.04 -0.01 -0.04 1.64 1.68 3mysB1 LEU 157 HG 0.08 -0.07 -0.08 -0.04 1.64 1.53 3mysB1 LEU 157 HD13 0.06 0.06 0.01 -0.04 0.93 1.01 3mysB1 LEU 157 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 3mysB1 LEU 158 H 0.14 0.39 -0.13 -0.55 8.37 8.23 3mysB1 LEU 158 HA 0.13 0.02 0.41 -0.75 4.35 4.17 3mysB1 LEU 158 HB2 0.22 0.05 0.09 -0.04 1.64 1.96 3mysB1 LEU 158 HB3 0.20 0.07 0.16 -0.04 1.64 2.03 3mysB1 LEU 158 HG 0.13 -0.07 -0.08 -0.04 1.64 1.57 3mysB1 LEU 158 HD13 -0.04 -0.00 -0.03 -0.04 0.93 0.82 3mysB1 LEU 158 HD23 0.23 0.00 -0.14 -0.04 0.89 0.94 3mysB1 LEU 159 H 0.01 0.74 -0.09 -0.55 8.37 8.47 3mysB1 LEU 159 HA -0.28 -0.03 0.29 -0.75 4.35 3.57 3mysB1 LEU 159 HB2 -0.08 0.14 0.15 -0.04 1.64 1.81 3mysB1 LEU 159 HB3 -0.17 -0.00 -0.03 -0.04 1.64 1.39 3mysB1 LEU 159 HG -0.32 -0.01 0.00 -0.04 1.64 1.27 3mysB1 LEU 159 HD13 -0.24 0.01 -0.19 -0.04 0.93 0.47 3mysB1 LEU 159 HD23 -0.92 -0.02 -0.07 -0.04 0.89 -0.16 3mysB1 TYR 160 H 0.13 0.55 -0.31 -0.55 8.29 8.11 3mysB1 TYR 160 HA -0.06 -0.01 0.26 -0.75 4.56 3.99 3mysB1 TYR 160 HB2 -0.02 0.03 0.09 -0.04 3.06 3.12 3mysB1 TYR 160 HB3 0.04 0.07 0.12 -0.04 2.98 3.17 3mysB1 TYR 160 HD2 0.01 0.02 -0.04 -0.04 7.15 7.10 3mysB1 TYR 160 HE2 0.12 -0.01 -0.03 -0.04 6.85 6.88 3mysB1 ASN 161 H 0.09 0.59 -0.18 -0.55 8.53 8.49 3mysB1 ASN 161 HA 0.01 0.02 0.57 -0.75 4.76 4.61 3mysB1 ASN 161 HB2 0.12 0.17 0.18 -0.04 2.88 3.31 3mysB1 ASN 161 HB3 0.12 -0.08 0.03 -0.04 2.79 2.81 3mysB1 ASN 161 HD21 0.18 -0.07 -0.02 -0.04 7.03 7.08 3mysB1 ASN 161 HD22 0.18 0.40 0.07 -0.04 7.74 8.35 3mysB1 SER 162 H -0.15 0.66 -0.18 -0.55 8.46 8.25 3mysB1 SER 162 HA -0.33 -0.03 0.36 -0.75 4.49 3.74 3mysB1 SER 162 HB2 -1.47 -0.09 0.06 -0.04 3.95 2.41 3mysB1 SER 162 HB3 -0.78 0.10 0.06 -0.04 3.93 3.27 3mysB1 ILE 163 H -0.24 0.41 -0.44 -0.55 8.25 7.43 3mysB1 ILE 163 HA -0.27 -0.01 0.38 -0.75 4.18 3.53 3mysB1 ILE 163 HB -0.65 0.26 0.14 -0.04 1.89 1.59 3mysB1 ILE 163 HG12 -0.21 -0.02 0.11 -0.04 1.49 1.32 3mysB1 ILE 163 HG13 -0.20 0.08 0.04 -0.04 1.21 1.10 3mysB1 ILE 163 HG23 -1.07 -0.04 -0.16 -0.04 0.93 -0.38 3mysB1 ILE 163 HD13 -0.16 -0.01 0.00 -0.04 0.88 0.67 3mysB1 TYR 164 H -0.09 0.40 -0.16 -0.55 8.29 7.89 3mysB1 TYR 164 HA -0.19 -0.01 0.28 -0.75 4.56 3.88 3mysB1 TYR 164 HB2 -0.12 0.12 0.09 -0.04 3.06 3.10 3mysB1 TYR 164 HB3 -0.10 -0.03 0.04 -0.04 2.98 2.85 3mysB1 TYR 164 HD2 -0.27 0.04 0.07 -0.04 7.15 6.95 3mysB1 TYR 164 HE2 -0.57 0.10 0.04 -0.04 6.85 6.38 3mysB1 LYS 165 H 0.04 0.38 -0.23 -0.55 8.42 8.06 3mysB1 LYS 165 HA 0.01 0.04 0.54 -0.75 4.32 4.16 3mysB1 LYS 165 HB2 0.08 0.02 0.07 -0.04 1.87 2.00 3mysB1 LYS 165 HB3 0.20 0.12 0.14 -0.04 1.79 2.20 3mysB1 LYS 165 HG2 -0.47 0.01 -0.01 -0.04 1.46 0.94 3mysB1 LYS 165 HG3 -0.06 -0.00 -0.14 -0.04 1.46 1.21 3mysB1 LYS 165 HD2 -0.58 0.01 -0.01 -0.04 1.69 1.08 3mysB1 LYS 165 HD3 -0.15 -0.07 0.09 -0.04 1.68 1.51 3mysB1 LYS 165 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.87 3mysB1 LYS 165 HE3 -0.48 0.02 -0.02 -0.04 2.99 2.47 3mysB1 LEU 166 H -0.01 0.63 -0.13 -0.55 8.37 8.31 3mysB1 LEU 166 HA 0.13 0.01 0.37 -0.75 4.35 4.10 3mysB1 LEU 166 HB2 -0.07 0.17 0.21 -0.04 1.64 1.90 3mysB1 LEU 166 HB3 0.05 -0.07 -0.05 -0.04 1.64 1.53 3mysB1 LEU 166 HG 0.04 0.11 0.06 -0.04 1.64 1.81 3mysB1 LEU 166 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 3mysB1 LEU 166 HD23 0.23 0.00 0.03 -0.04 0.89 1.11 3mysB1 ILE 167 H -0.09 0.61 0.02 -0.55 8.25 8.24 3mysB1 ILE 167 HA 0.05 -0.01 0.38 -0.75 4.18 3.84 3mysB1 ILE 167 HB -0.05 0.10 0.07 -0.04 1.89 1.97 3mysB1 ILE 167 HG12 -0.24 -0.06 -0.03 -0.04 1.49 1.12 3mysB1 ILE 167 HG13 -0.37 0.25 0.06 -0.04 1.21 1.11 3mysB1 ILE 167 HG23 0.16 -0.02 -0.14 -0.04 0.93 0.89 3mysB1 ILE 167 HD13 -0.88 -0.02 -0.12 -0.04 0.88 -0.18 3mysB1 GLU 168 H 0.10 0.48 -0.48 -0.55 8.60 8.15 3mysB1 GLU 168 HA 0.10 -0.02 0.31 -0.75 4.29 3.92 3mysB1 GLU 168 HB2 0.20 0.02 0.11 -0.04 2.09 2.38 3mysB1 GLU 168 HB3 0.05 0.18 0.21 -0.04 1.99 2.38 3mysB1 GLU 168 HG2 -0.04 0.01 -0.33 -0.04 2.34 1.94 3mysB1 GLU 168 HG3 0.02 -0.05 0.02 -0.04 2.34 2.28 3mysB1 ILE 169 H -0.02 0.65 0.01 -0.55 8.25 8.34 3mysB1 ILE 169 HA -0.16 -0.00 0.41 -0.75 4.18 3.68 3mysB1 ILE 169 HB -0.16 0.10 0.17 -0.04 1.89 1.96 3mysB1 ILE 169 HG12 -0.13 -0.05 0.04 -0.04 1.49 1.32 3mysB1 ILE 169 HG13 -0.09 0.18 0.09 -0.04 1.21 1.35 3mysB1 ILE 169 HG23 -0.74 -0.03 -0.09 -0.04 0.93 0.03 3mysB1 ILE 169 HD13 -0.06 -0.03 -0.10 -0.04 0.88 0.64 3mysB1 TYR 170 H 0.08 0.33 -0.41 -0.55 8.29 7.74 3mysB1 TYR 170 HA 0.02 0.15 0.65 -0.75 4.56 4.62 3mysB1 TYR 170 HB2 0.02 0.08 0.00 -0.04 3.06 3.12 3mysB1 TYR 170 HB3 0.06 -0.08 -0.02 -0.04 2.98 2.90 3mysB1 TYR 170 HD2 0.09 0.08 -0.03 -0.04 7.15 7.24 3mysB1 TYR 170 HE2 0.13 -0.03 -0.04 -0.04 6.85 6.87 3mysB1 LEU 171 H 0.04 0.80 0.13 -0.55 8.37 8.80 3mysB1 LEU 171 HA 0.00 0.10 0.81 -0.75 4.35 4.51 3mysB1 LEU 171 HB2 0.17 0.14 0.12 -0.04 1.64 2.04 3mysB1 LEU 171 HB3 0.12 -0.16 0.22 -0.04 1.64 1.78 3mysB1 LEU 171 HG 0.06 0.08 0.02 -0.04 1.64 1.75 3mysB1 LEU 171 HD13 0.08 -0.02 -0.17 -0.04 0.93 0.78 3mysB1 LEU 171 HD23 0.06 -0.03 -0.02 -0.04 0.89 0.87 3mysB1 ARG 172 H -0.21 0.40 -0.04 -0.55 8.46 8.06 3mysB1 ARG 172 HA -0.99 -0.02 0.42 -0.75 4.34 3.00 3mysB1 ARG 172 HB2 -0.19 0.35 0.18 -0.04 1.90 2.20 3mysB1 ARG 172 HB3 -0.18 -0.07 -0.03 -0.04 1.80 1.48 3mysB1 ARG 172 HG2 -0.18 -0.05 0.01 -0.04 1.67 1.41 3mysB1 ARG 172 HG3 -0.19 -0.03 0.08 -0.04 1.67 1.48 3mysB1 ARG 172 HD2 -0.09 -0.05 -0.03 -0.04 3.22 3.02 3mysB1 ARG 172 HD3 -0.07 -0.05 -0.02 -0.04 3.22 3.05 3mysB1 ASN 173 H -0.15 -0.01 -0.54 -0.55 8.53 7.28 3mysB1 ASN 173 HA -0.10 0.24 0.70 -0.75 4.76 4.85 3mysB1 ASN 173 HB2 -0.05 -0.01 -0.03 -0.04 2.88 2.74 3mysB1 ASN 173 HB3 -0.04 -0.01 0.07 -0.04 2.79 2.77 3mysB1 ASN 173 HD21 -0.06 -0.01 -0.10 -0.04 7.03 6.82 3mysB1 ASN 173 HD22 -0.06 0.07 -0.08 -0.04 7.74 7.63 3mysB1 GLU 174 H -0.06 0.26 -0.05 -0.55 8.60 8.21 3mysB1 GLU 174 HA 0.02 0.10 0.57 -0.75 4.29 4.22 3mysB1 GLU 174 HB2 0.07 0.01 0.15 -0.04 2.09 2.28 3mysB1 GLU 174 HB3 0.05 -0.08 0.15 -0.04 1.99 2.07 3mysB1 GLU 174 HG2 0.01 -0.05 0.11 -0.04 2.34 2.37 3mysB1 GLU 174 HG3 0.04 0.04 0.12 -0.04 2.34 2.50 3mysB1 SER 175 H 0.04 0.18 0.21 -0.55 8.46 8.35 3mysB1 SER 175 HA 0.06 0.18 0.56 -0.75 4.49 4.54 3mysB1 SER 175 HB2 0.04 0.01 0.11 -0.04 3.95 4.07 3mysB1 SER 175 HB3 0.03 0.05 0.14 -0.04 3.93 4.11 3mysB1 CYS 176 H 0.07 0.08 -0.17 -0.55 8.50 7.93 3mysB1 CYS 176 HA 0.06 0.15 0.49 -0.75 4.58 4.53 3mysB1 CYS 176 HB2 0.06 -0.03 0.00 -0.04 2.97 2.96 3mysB1 CYS 176 HB3 0.06 0.14 0.06 -0.04 2.97 3.19 3mysB1 TYR 177 H 0.19 0.23 -0.47 -0.55 8.29 7.69 3mysB1 TYR 177 HA 0.03 -0.01 0.27 -0.75 4.56 4.09 3mysB1 TYR 177 HB2 0.02 0.21 0.07 -0.04 3.06 3.32 3mysB1 TYR 177 HB3 0.02 0.00 0.01 -0.04 2.98 2.97 3mysB1 TYR 177 HD2 0.02 -0.04 -0.10 -0.04 7.15 6.99 3mysB1 TYR 177 HE2 0.01 -0.04 -0.27 -0.04 6.85 6.50 3mysB1 VAL 178 H 0.09 0.25 -0.22 -0.55 8.24 7.81 3mysB1 VAL 178 HA -0.23 0.05 0.36 -0.75 4.13 3.55 3mysB1 VAL 178 HB 0.02 0.05 0.08 -0.04 2.12 2.22 3mysB1 VAL 178 HG13 -0.02 0.00 -0.11 -0.04 0.97 0.80 3mysB1 VAL 178 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 3mysB1 ASP 179 H 0.01 0.23 -0.17 -0.55 8.40 7.92 3mysB1 ASP 179 HA -0.01 0.03 0.45 -0.75 4.63 4.34 3mysB1 ASP 179 HB2 0.01 0.18 0.17 -0.04 2.71 3.03 3mysB1 ASP 179 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.62 3mysB1 VAL 180 H 0.02 0.56 -0.19 -0.55 8.24 8.08 3mysB1 VAL 180 HA 0.08 0.04 0.43 -0.75 4.13 3.92 3mysB1 VAL 180 HB 0.07 0.10 0.04 -0.04 2.12 2.28 3mysB1 VAL 180 HG13 0.14 -0.01 -0.15 -0.04 0.97 0.90 3mysB1 VAL 180 HG23 0.07 0.01 -0.09 -0.04 0.95 0.90 3mysB1 ILE 181 H -0.08 0.61 -0.03 -0.55 8.25 8.20 3mysB1 ILE 181 HA 0.13 -0.00 0.24 -0.75 4.18 3.79 3mysB1 ILE 181 HB 0.16 -0.04 0.06 -0.04 1.89 2.03 3mysB1 ILE 181 HG23 -0.15 0.02 -0.01 -0.04 0.93 0.75 3mysB1 ALA 182 H 0.03 0.43 -0.40 -0.55 8.40 7.91 3mysB1 ALA 182 HA 0.07 0.00 0.47 -0.75 4.34 4.12 3mysB1 ALA 182 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 3mysB1 THR 183 H 0.08 0.52 -0.19 -0.55 8.28 8.13 3mysB1 THR 183 HA 0.03 -0.01 0.47 -0.75 4.39 4.13 3mysB1 THR 183 HB 0.01 0.13 0.12 -0.04 4.32 4.53 3mysB1 THR 183 HG23 -0.17 -0.04 -0.05 -0.04 1.22 0.92 3mysB1 PHE 184 H 0.36 0.47 -0.13 -0.55 8.34 8.49 3mysB1 PHE 184 HA 0.08 0.03 0.55 -0.75 4.62 4.52 3mysB1 PHE 184 HB2 0.03 0.12 0.13 -0.04 3.15 3.38 3mysB1 PHE 184 HB3 -0.03 -0.01 -0.03 -0.04 3.06 2.95 3mysB1 PHE 184 HD2 -0.09 0.12 -0.05 -0.04 7.28 7.23 3mysB1 PHE 184 HE2 -0.08 -0.01 -0.18 -0.04 7.38 7.07 3mysB1 PHE 184 HZ -0.08 0.07 -0.05 -0.04 7.32 7.22 3mysB1 ARG 185 H 0.30 0.49 -0.17 -0.55 8.46 8.52 3mysB1 ARG 185 HA 0.33 0.02 0.30 -0.75 4.34 4.23 3mysB1 ARG 185 HB2 0.15 0.14 0.16 -0.04 1.90 2.31 3mysB1 ARG 185 HB3 0.11 0.07 0.19 -0.04 1.80 2.14 3mysB1 ARG 185 HG2 0.09 -0.05 -0.06 -0.04 1.67 1.61 3mysB1 ARG 185 HG3 0.05 -0.01 0.02 -0.04 1.67 1.70 3mysB1 ARG 185 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 3mysB1 ARG 185 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.17 3mysB1 ASP 186 H 0.12 0.63 -0.07 -0.55 8.40 8.52 3mysB1 ASP 186 HA 0.06 0.01 0.36 -0.75 4.63 4.30 3mysB1 ASP 186 HB2 0.08 0.12 0.15 -0.04 2.71 3.02 3mysB1 ASP 186 HB3 0.05 -0.06 -0.02 -0.04 2.70 2.64 3mysB1 ALA 187 H 0.12 0.50 -0.20 -0.55 8.40 8.27 3mysB1 ALA 187 HA 0.13 -0.02 0.52 -0.75 4.34 4.22 3mysB1 ALA 187 HB3 0.16 0.01 -0.03 -0.04 1.41 1.51 3mysB1 THR 188 H 0.21 0.63 -0.11 -0.55 8.28 8.46 3mysB1 THR 188 HA 0.28 0.00 0.53 -0.75 4.39 4.45 3mysB1 THR 188 HB 0.26 0.16 0.16 -0.04 4.32 4.87 3mysB1 THR 188 HG23 0.05 -0.03 -0.06 -0.04 1.22 1.14 3mysB1 LEU 189 H 0.10 0.59 -0.07 -0.55 8.37 8.45 3mysB1 LEU 189 HA 0.02 -0.01 0.39 -0.75 4.35 3.99 3mysB1 LEU 189 HB2 0.04 0.09 0.20 -0.04 1.64 1.93 3mysB1 LEU 189 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 3mysB1 LEU 189 HG 0.00 -0.04 0.03 -0.04 1.64 1.59 3mysB1 LEU 189 HD13 0.05 0.01 -0.02 -0.04 0.93 0.93 3mysB1 LEU 189 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 3mysB1 LYS 190 H 0.00 0.57 -0.11 -0.55 8.42 8.32 3mysB1 LYS 190 HA 0.03 -0.01 0.49 -0.75 4.32 4.07 3mysB1 LYS 190 HB2 -0.15 0.08 0.23 -0.04 1.87 1.99 3mysB1 LYS 190 HB3 -0.16 -0.04 0.09 -0.04 1.79 1.64 3mysB1 LYS 190 HG2 -0.08 -0.04 0.06 -0.04 1.46 1.36 3mysB1 LYS 190 HG3 -0.14 0.03 0.06 -0.04 1.46 1.37 3mysB1 LYS 190 HD2 -0.60 0.04 -0.02 -0.04 1.69 1.08 3mysB1 LYS 190 HD3 -2.17 -0.06 0.01 -0.04 1.68 -0.58 3mysB1 LYS 190 HE2 -0.53 -0.04 -0.02 -0.04 2.99 2.36 3mysB1 LYS 190 HE3 -0.26 -0.01 -0.01 -0.04 2.99 2.67 3mysB1 THR 191 H 0.04 0.53 -0.20 -0.55 8.28 8.10 3mysB1 THR 191 HA -0.00 0.24 0.40 -0.75 4.39 4.27 3mysB1 THR 191 HB -0.23 0.07 0.19 -0.04 4.32 4.32 3mysB1 THR 191 HG23 -0.75 0.03 0.08 -0.04 1.22 0.54 3mysB1 ILE 192 H -0.04 0.60 -0.07 -0.55 8.25 8.19 3mysB1 ILE 192 HA -0.08 -0.01 0.36 -0.75 4.18 3.70 3mysB1 ILE 192 HB -0.03 0.12 0.17 -0.04 1.89 2.11 3mysB1 ILE 192 HG12 -0.04 -0.04 0.01 -0.04 1.49 1.37 3mysB1 ILE 192 HG13 -0.03 0.12 0.04 -0.04 1.21 1.30 3mysB1 ILE 192 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 3mysB1 ILE 192 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 3mysB1 ILE 193 H -0.03 0.54 -0.14 -0.55 8.25 8.08 3mysB1 ILE 193 HA -0.03 -0.02 0.51 -0.75 4.18 3.89 3mysB1 ILE 193 HB -0.05 0.18 0.18 -0.04 1.89 2.15 3mysB1 ILE 193 HG12 -0.04 0.31 0.12 -0.04 1.49 1.83 3mysB1 ILE 193 HG13 -0.07 -0.06 0.01 -0.04 1.21 1.05 3mysB1 ILE 193 HG23 -0.16 -0.02 -0.05 -0.04 0.93 0.66 3mysB1 ILE 193 HD13 -0.10 -0.03 -0.03 -0.04 0.88 0.68 3mysB1 GLY 194 H 0.01 0.59 -0.16 -0.55 8.43 8.33 3mysB1 GLY 194 HA2 0.00 0.00 0.53 -0.51 4.01 4.03 3mysB1 GLY 194 HA3 0.04 0.03 0.18 -0.51 4.01 3.75 3mysB1 GLN 195 H -0.05 0.58 -0.19 -0.55 8.47 8.26 3mysB1 GLN 195 HA -0.07 0.01 0.42 -0.75 4.36 3.98 3mysB1 GLN 195 HB2 -0.13 0.01 0.09 -0.04 2.15 2.07 3mysB1 GLN 195 HB3 -0.07 0.17 0.19 -0.04 2.02 2.27 3mysB1 GLN 195 HG2 -0.07 -0.04 -0.04 -0.04 2.40 2.22 3mysB1 GLN 195 HG3 -0.05 0.00 -0.24 -0.04 2.39 2.07 3mysB1 GLN 195 HE21 -0.05 -0.01 -0.01 -0.04 6.97 6.85 3mysB1 GLN 195 HE22 -0.08 0.01 0.03 -0.04 7.69 7.61 3mysB1 HIS 196 H 0.06 0.56 -0.03 -0.55 8.41 8.46 3mysB1 HIS 196 HA -0.07 0.03 0.44 -0.75 4.63 4.28 3mysB1 HIS 196 HB2 -0.04 0.02 0.11 -0.04 3.26 3.31 3mysB1 HIS 196 HB3 -0.05 0.11 0.20 -0.04 3.20 3.43 3mysB1 HIS 196 HD2 0.04 0.01 -0.21 -0.04 6.97 6.77 3mysB1 HIS 196 HE1 0.07 -0.02 -0.05 -0.04 7.75 7.72 3mysB1 LEU 197 H 0.04 0.56 -0.14 -0.55 8.37 8.29 3mysB1 LEU 197 HA -0.20 -0.00 0.44 -0.75 4.35 3.83 3mysB1 LEU 197 HB2 -0.05 0.14 0.19 -0.04 1.64 1.87 3mysB1 LEU 197 HB3 -0.08 -0.07 0.02 -0.04 1.64 1.47 3mysB1 LEU 197 HG 0.11 0.11 0.10 -0.04 1.64 1.92 3mysB1 LEU 197 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.74 3mysB1 LEU 197 HD23 0.17 -0.02 -0.01 -0.04 0.89 0.98 3mysB1 ASP 198 H -0.11 0.59 -0.15 -0.55 8.40 8.19 3mysB1 ASP 198 HA -0.17 -0.06 0.37 -0.75 4.63 4.02 3mysB1 ASP 198 HB2 -0.09 0.20 0.18 -0.04 2.71 2.96 3mysB1 ASP 198 HB3 -0.09 0.10 0.01 -0.04 2.70 2.68 3mysB1 THR 199 H -0.20 0.32 -0.51 -0.55 8.28 7.34 3mysB1 THR 199 HA -0.13 0.11 0.60 -0.75 4.39 4.22 3mysB1 THR 199 HB -0.20 0.06 0.17 -0.04 4.32 4.31 3mysB1 THR 199 HG23 -0.10 -0.03 -0.02 -0.04 1.22 1.03 3mysB1 ASN 200 H -0.40 0.32 -0.11 -0.55 8.53 7.79 3mysB1 ASN 200 HA -0.30 0.14 0.62 -0.75 4.76 4.47 3mysB1 ASN 200 HB2 -0.88 0.12 0.04 -0.04 2.88 2.13 3mysB1 ASN 200 HB3 -0.61 -0.14 0.05 -0.04 2.79 2.04 3mysB1 ASN 200 HD21 -0.32 -0.06 -0.01 -0.04 7.03 6.60 3mysB1 ASN 200 HD22 -1.35 0.12 0.05 -0.04 7.74 6.52 3mysB1 ILE 201 H -0.43 0.59 0.09 -0.55 8.25 7.95 3mysB1 ILE 201 HA -0.52 -0.02 0.33 -0.75 4.18 3.22 3mysB1 ILE 201 HB -0.31 0.16 0.12 -0.04 1.89 1.82 3mysB1 ILE 201 HG12 -0.19 -0.03 -0.01 -0.04 1.49 1.23 3mysB1 ILE 201 HG13 -0.15 -0.03 -0.02 -0.04 1.21 0.97 3mysB1 ILE 201 HG23 -0.77 0.01 -0.06 -0.04 0.93 0.07 3mysB1 ILE 201 HD13 0.01 -0.01 0.06 -0.04 0.88 0.90 3mysB1 PHE 202 H -0.18 0.20 -0.38 -0.55 8.34 7.43 3mysB1 PHE 202 HA -0.03 0.08 0.82 -0.75 4.62 4.73 3mysB1 PHE 202 HB2 -0.04 0.12 -0.02 -0.04 3.15 3.18 3mysB1 PHE 202 HB3 -0.02 0.23 0.16 -0.04 3.06 3.39 3mysB1 PHE 202 HD2 0.00 0.23 -0.08 -0.04 7.28 7.39 3mysB1 PHE 202 HE2 -0.01 0.04 -0.30 -0.04 7.38 7.07 3mysB1 PHE 202 HZ -0.12 -0.06 -0.14 -0.04 7.32 6.96 3mysB1 SER 203 H -0.05 0.55 -0.18 -0.55 8.46 8.24 3mysB1 SER 203 HA 0.04 0.21 0.50 -0.75 4.49 4.48 3mysB1 SER 203 HB2 0.00 -0.08 0.13 -0.04 3.95 3.96 3mysB1 SER 203 HB3 -0.08 0.14 0.11 -0.04 3.93 4.06 3mysB1 ASP 204 H 0.03 0.23 0.19 -0.55 8.40 8.31 3mysB1 ASP 204 HA 0.03 0.09 0.41 -0.75 4.63 4.41 3mysB1 ASP 204 HB2 0.02 -0.03 0.14 -0.04 2.71 2.79 3mysB1 ASP 204 HB3 0.01 0.00 0.03 -0.04 2.70 2.70 3mysB1 LYS 205 H 0.07 0.11 -0.24 -0.55 8.42 7.80 3mysB1 LYS 205 HA -0.00 0.12 0.18 -0.75 4.32 3.87 3mysB1 LYS 205 HB2 0.06 0.04 -0.06 -0.04 1.87 1.87 3mysB1 LYS 205 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 3mysB1 LYS 205 HG2 0.07 0.00 0.00 -0.04 1.46 1.49 3mysB1 LYS 205 HG3 0.09 -0.11 0.03 -0.04 1.46 1.43 3mysB1 LYS 205 HD2 0.39 0.05 -0.09 -0.04 1.69 1.99 3mysB1 LYS 205 HD3 0.22 -0.00 -0.09 -0.04 1.68 1.76 3mysB1 LYS 205 HE2 0.13 0.02 -0.04 -0.04 2.99 3.06 3mysB1 LYS 205 HE3 0.10 -0.02 -0.03 -0.04 2.99 3.00 3mysB1 TYR 206 H 0.26 0.34 -0.37 -0.55 8.29 7.97 3mysB1 TYR 206 HA 0.00 0.08 0.61 -0.75 4.56 4.49 3mysB1 TYR 206 HB2 0.01 0.08 0.08 -0.04 3.06 3.19 3mysB1 TYR 206 HB3 0.02 0.02 -0.00 -0.04 2.98 2.98 3mysB1 TYR 206 HD2 -0.01 -0.08 -0.10 -0.04 7.15 6.93 3mysB1 TYR 206 HE2 0.04 -0.04 -0.08 -0.04 6.85 6.74 3mysB1 SER 207 H 0.12 0.50 -0.07 -0.55 8.46 8.46 3mysB1 SER 207 HA 0.08 0.03 0.51 -0.75 4.49 4.36 3mysB1 SER 207 HB2 0.05 0.07 0.03 -0.04 3.95 4.05 3mysB1 SER 207 HB3 0.06 -0.08 0.03 -0.04 3.93 3.89 3mysB1 ASP 208 H -0.02 0.46 -0.31 -0.55 8.40 7.98 3mysB1 ASP 208 HA -0.12 0.13 0.82 -0.75 4.63 4.71 3mysB1 ASP 208 HB2 -0.19 0.07 0.15 -0.04 2.71 2.70 3mysB1 ASP 208 HB3 -0.59 -0.15 0.15 -0.04 2.70 2.07 3mysB1 ALA 209 H -0.01 0.26 -0.24 -0.55 8.40 7.87 3mysB1 ALA 209 HA -0.11 0.25 0.26 -0.75 4.34 3.99 3mysB1 ALA 209 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 3mysB1 HIS 210 H -0.59 -0.03 -1.04 -0.55 8.41 6.20 3mysB1 HIS 210 HA -0.01 0.00 0.57 -0.75 4.63 4.43 3mysB1 HIS 210 HB2 -0.00 -0.01 -0.06 -0.04 3.26 3.15 3mysB1 HIS 210 HB3 -0.00 0.00 -0.08 -0.04 3.20 3.07 3mysB1 HIS 210 HD2 0.00 -0.01 -0.06 -0.04 6.97 6.86 3mysB1 HIS 210 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 3mysB1 ARG 211 H -0.53 0.30 0.04 -0.55 8.46 7.71 3mysB1 ARG 211 HA 0.00 0.09 0.84 -0.75 4.34 4.52 3mysB1 GLU 212 H -0.01 0.09 0.05 -0.55 8.60 8.18 3mysB1 GLU 212 HA -0.03 0.00 0.54 -0.75 4.29 4.05 3mysB1 GLU 212 HB2 -0.01 0.00 -0.03 -0.04 2.09 2.02 3mysB1 GLU 212 HB3 -0.01 0.00 0.03 -0.04 1.99 1.97 3mysB1 GLU 212 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.34 3mysB1 GLU 212 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.30 3mysB1 ILE 213 H -0.01 0.15 0.09 -0.55 8.25 7.93 3mysB1 ILE 213 HA -0.00 0.06 0.46 -0.75 4.18 3.94 3mysB1 ILE 213 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 3mysB1 ILE 213 HG12 0.02 0.02 0.03 -0.04 1.49 1.52 3mysB1 ILE 213 HG13 -0.00 -0.01 0.09 -0.04 1.21 1.25 3mysB1 ILE 213 HG23 0.01 0.01 -0.19 -0.04 0.93 0.71 3mysB1 ILE 213 HD13 0.03 0.01 0.00 -0.04 0.88 0.88 3mysB1 ASP 214 H -0.00 0.16 0.15 -0.55 8.40 8.16 3mysB1 ASP 214 HA 0.00 0.08 0.54 -0.75 4.63 4.50 3mysB1 ASP 214 HB2 0.00 0.10 0.11 -0.04 2.71 2.88 3mysB1 ASP 214 HB3 0.00 0.04 0.24 -0.04 2.70 2.94 3mysB1 VAL 215 H 0.00 0.25 0.16 -0.55 8.24 8.10 3mysB1 VAL 215 HA 0.00 0.17 0.33 -0.75 4.13 3.88 3mysB1 VAL 215 HB 0.00 0.02 0.15 -0.04 2.12 2.26 3mysB1 VAL 215 HG13 0.00 0.04 0.00 -0.04 0.97 0.97 3mysB1 VAL 215 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 3mysB1 ASN 216 H 0.00 -0.03 -0.78 -0.55 8.53 7.18 3mysB1 ASN 216 HA 0.00 0.26 0.86 -0.75 4.76 5.14 3mysB1 ASN 216 HB2 0.00 -0.05 -0.03 -0.04 2.88 2.76 3mysB1 ASN 216 HB3 0.00 0.00 0.10 -0.04 2.79 2.85 3mysB1 ASN 216 HD21 0.00 0.03 -0.11 -0.04 7.03 6.90 3mysB1 ASN 216 HD22 0.00 -0.07 -0.14 -0.04 7.74 7.49 3mysB1 ASN 217 H 0.00 0.42 -0.04 -0.55 8.53 8.36 3mysB1 ASN 217 HA 0.00 0.09 0.95 -0.75 4.76 5.06 3mysB1 ASN 217 HB2 0.00 -0.05 0.06 -0.04 2.88 2.86 3mysB1 ASN 217 HB3 0.00 0.10 0.24 -0.04 2.79 3.09 3mysB1 ASN 217 HD21 0.00 0.03 -0.06 -0.04 7.03 6.97 3mysB1 ASN 217 HD22 0.00 -0.04 0.02 -0.04 7.74 7.69 3mysB1 ILE 218 H 0.00 0.17 0.06 -0.55 8.25 7.93 3mysB1 ILE 218 HA 0.00 0.25 0.78 -0.75 4.18 4.46 3mysB1 ILE 218 HB 0.00 0.01 0.13 -0.04 1.89 1.98 3mysB1 ILE 218 HG12 0.00 0.04 -0.03 -0.04 1.49 1.45 3mysB1 ILE 218 HG13 0.00 -0.00 -0.16 -0.04 1.21 1.00 3mysB1 ILE 218 HG23 0.00 0.00 -0.22 -0.04 0.93 0.67 3mysB1 ILE 218 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 3mysB1 ASN 219 H 0.00 -0.04 -0.10 -0.55 8.53 7.84 3mysB1 ASN 219 HA 0.00 0.06 0.63 -0.75 4.76 4.69 3mysB1 ASN 219 HB2 0.00 0.01 -0.06 -0.04 2.88 2.79 3mysB1 ASN 219 HB3 0.00 0.06 0.09 -0.04 2.79 2.90 3mysB1 ASN 219 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 3mysB1 ASN 219 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 3mysB1 VAL 220 H 0.00 0.03 0.11 -0.55 8.24 7.84 3mysB1 VAL 220 HA -0.00 0.13 0.60 -0.75 4.13 4.10 3mysB1 PRO 221 HA 0.00 -0.05 0.40 -0.51 4.44 4.28 3mysB1 PRO 221 HB2 0.00 0.15 -0.02 -0.04 2.28 2.36 3mysB1 PRO 221 HB3 0.00 -0.06 0.12 -0.04 2.02 2.04 3mysB1 PRO 221 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 3mysB1 PRO 221 HG3 0.00 0.02 0.09 -0.04 2.03 2.09 3mysB1 PRO 221 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 3mysB1 PRO 221 HD3 -0.00 0.15 0.23 -0.04 3.65 3.99 3mysB1 GLU 222 H 0.00 0.00 0.14 -0.55 8.60 8.20 3mysB1 GLU 222 HA 0.00 0.02 0.57 -0.75 4.29 4.13 3mysB1 GLU 222 HB2 0.00 0.04 0.02 -0.04 2.09 2.11 3mysB1 GLU 222 HB3 0.00 -0.00 0.09 -0.04 1.99 2.04 3mysB1 GLU 222 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 3mysB1 GLU 222 HG3 0.00 0.02 0.07 -0.04 2.34 2.39 3mysB1 GLN 223 H -0.00 0.00 0.10 -0.55 8.47 8.03 3mysB1 GLN 223 HA -0.00 0.09 0.41 -0.75 4.36 4.10 3mysB1 PRO 224 HA 0.01 0.02 0.69 -0.51 4.44 4.66 3mysB1 PRO 224 HB2 0.04 0.06 -0.01 -0.04 2.28 2.32 3mysB1 PRO 224 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 3mysB1 PRO 224 HG2 0.01 0.08 0.09 -0.04 2.03 2.17 3mysB1 PRO 224 HG3 0.01 0.00 0.07 -0.04 2.03 2.07 3mysB1 PRO 224 HD2 -0.00 0.13 0.25 -0.04 3.68 4.02 3mysB1 PRO 224 HD3 -0.00 0.05 0.18 -0.04 3.65 3.84 3mysB1 VAL 225 H -0.00 0.20 0.22 -0.55 8.24 8.11 3mysB1 VAL 225 HA -0.03 0.28 0.79 -0.75 4.13 4.42 3mysB1 VAL 225 HB -0.07 -0.03 0.08 -0.04 2.12 2.07 3mysB1 VAL 225 HG13 -0.02 0.03 -0.19 -0.04 0.97 0.75 3mysB1 VAL 225 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 3mysB1 ILE 226 H -0.20 0.18 0.13 -0.55 8.25 7.80 3mysB1 ILE 226 HA -1.35 0.10 0.43 -0.75 4.18 2.60 3mysB1 ILE 226 HB -0.97 -0.05 -0.05 -0.04 1.89 0.78 3mysB1 ILE 226 HG12 -0.22 0.05 0.09 -0.04 1.49 1.37 3mysB1 ILE 226 HG13 -0.33 -0.09 -0.23 -0.04 1.21 0.52 3mysB1 ILE 226 HG23 -0.43 0.04 -0.09 -0.04 0.93 0.42 3mysB1 ILE 226 HD13 -0.25 -0.00 -0.11 -0.04 0.88 0.47 3mysB1 ASP 227 H -0.75 0.21 0.13 -0.55 8.40 7.44 3mysB1 ASP 227 HA -0.10 0.17 0.83 -0.75 4.63 4.76 3mysB1 ASP 227 HB2 0.04 0.15 0.04 -0.04 2.71 2.91 3mysB1 ASP 227 HB3 0.18 0.05 0.18 -0.04 2.70 3.06 3mysB1 ILE 228 H -0.08 0.24 0.07 -0.55 8.25 7.92 3mysB1 ILE 228 HA -0.30 0.09 0.22 -0.75 4.18 3.43 3mysB1 ILE 228 HB 0.03 0.07 0.05 -0.04 1.89 2.00 3mysB1 ILE 228 HG23 -0.06 0.02 -0.02 -0.04 0.93 0.84 3mysB1 ASN 229 H 0.00 0.08 -0.20 -0.55 8.53 7.87 3mysB1 ASN 229 HA 0.03 0.10 0.44 -0.75 4.76 4.58 3mysB1 ASN 229 HB2 0.05 0.02 -0.01 -0.04 2.88 2.90 3mysB1 ASN 229 HB3 0.04 0.03 0.02 -0.04 2.79 2.84 3mysB1 ASN 229 HD21 0.03 0.02 0.02 -0.04 7.03 7.05 3mysB1 ASN 229 HD22 0.03 -0.00 0.03 -0.04 7.74 7.75 3mysB1 MET 230 H 0.06 0.37 -0.41 -0.55 8.47 7.95 3mysB1 MET 230 HA 0.07 0.11 0.74 -0.75 4.52 4.68 3mysB1 MET 230 HB2 0.31 0.12 0.05 -0.04 2.15 2.60 3mysB1 MET 230 HB3 0.09 -0.07 0.07 -0.04 2.03 2.08 3mysB1 MET 230 HG2 0.14 -0.09 -0.08 -0.04 2.63 2.55 3mysB1 MET 230 HG3 0.15 0.27 0.06 -0.04 2.56 3.00 3mysB1 MET 230 HE3 0.15 0.01 -0.03 -0.04 2.10 2.19 3mysB1 ILE 231 H -0.03 0.26 -0.26 -0.55 8.25 7.67 3mysB1 ILE 231 HA 0.03 0.06 0.62 -0.75 4.18 4.13 3mysB1 ILE 231 HB -0.46 0.09 0.20 -0.04 1.89 1.68 3mysB1 ILE 231 HG12 -0.05 -0.01 -0.09 -0.04 1.49 1.29 3mysB1 ILE 231 HG13 -0.16 0.09 -0.09 -0.04 1.21 1.01 3mysB1 ILE 231 HG23 -0.28 -0.01 -0.08 -0.04 0.93 0.51 3mysB1 ILE 231 HD13 -0.85 -0.01 -0.10 -0.04 0.88 -0.12 3mysB1 ASN 232 H 0.07 0.57 0.12 -0.55 8.53 8.74 3mysB1 ASN 232 HA 0.08 0.15 0.39 -0.75 4.76 4.63 3mysB1 ASN 232 HB2 0.10 -0.08 0.15 -0.04 2.88 3.01 3mysB1 ASN 232 HB3 0.06 0.24 -0.23 -0.04 2.79 2.82 3mysB1 ASN 232 HD21 0.06 -0.03 -0.01 -0.04 7.03 7.01 3mysB1 ASN 232 HD22 0.06 0.27 -0.16 -0.04 7.74 7.86 3mysB1 PHE 233 H 0.25 0.21 0.14 -0.55 8.34 8.39 3mysB1 PHE 233 HA 0.13 0.10 0.35 -0.75 4.62 4.45 3mysB1 PHE 233 HB2 0.06 0.07 0.07 -0.04 3.15 3.31 3mysB1 PHE 233 HB3 0.10 0.03 0.06 -0.04 3.06 3.21 3mysB1 PHE 233 HD2 0.10 0.01 -0.06 -0.04 7.28 7.29 3mysB1 PHE 233 HE2 0.21 0.01 -0.04 -0.04 7.38 7.52 3mysB1 PHE 233 HZ 0.23 0.02 -0.04 -0.04 7.32 7.49 3mysB1 GLY 234 H 0.16 0.11 -0.02 -0.55 8.43 8.13 3mysB1 GLY 234 HA2 0.03 0.08 0.40 -0.51 4.01 4.00 3mysB1 GLY 234 HA3 0.07 0.10 0.28 -0.51 4.01 3.95 3mysB1 VAL 235 H 0.06 0.11 -0.20 -0.55 8.24 7.67 3mysB1 VAL 235 HA 0.02 0.05 0.50 -0.75 4.13 3.95 3mysB1 VAL 235 HB 0.06 0.14 0.13 -0.04 2.12 2.41 3mysB1 VAL 235 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.88 3mysB1 VAL 235 HG23 0.05 -0.01 0.05 -0.04 0.95 1.01 3mysB1 TYR 236 H 0.13 0.36 -0.15 -0.55 8.29 8.08 3mysB1 TYR 236 HA -0.04 0.05 0.32 -0.75 4.56 4.14 3mysB1 TYR 236 HB2 0.05 0.10 0.08 -0.04 3.06 3.24 3mysB1 TYR 236 HB3 -0.21 0.08 0.16 -0.04 2.98 2.97 3mysB1 TYR 236 HD2 -0.09 0.06 -0.18 -0.04 7.15 6.90 3mysB1 TYR 236 HE2 0.09 0.04 -0.01 -0.04 6.85 6.92 3mysB1 LYS 237 H -0.17 0.62 -0.11 -0.55 8.42 8.21 3mysB1 LYS 237 HA -0.16 -0.04 0.41 -0.75 4.32 3.78 3mysB1 LYS 237 HB2 -0.12 0.11 0.13 -0.04 1.87 1.94 3mysB1 LYS 237 HB3 -0.09 -0.05 0.00 -0.04 1.79 1.62 3mysB1 LYS 237 HG2 -0.31 -0.06 0.01 -0.04 1.46 1.07 3mysB1 LYS 237 HG3 -0.96 0.11 0.07 -0.04 1.46 0.63 3mysB1 LYS 237 HD2 -0.14 -0.03 -0.06 -0.04 1.69 1.42 3mysB1 LYS 237 HD3 -0.11 0.01 -0.04 -0.04 1.68 1.50 3mysB1 LYS 237 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3mysB1 LYS 237 HE3 0.08 -0.01 -0.03 -0.04 2.99 2.98 3mysB1 ASN 238 H -0.03 0.51 -0.04 -0.55 8.53 8.42 3mysB1 ASN 238 HA 0.11 -0.04 0.47 -0.75 4.76 4.54 3mysB1 ASN 238 HB2 0.00 0.20 0.29 -0.04 2.88 3.33 3mysB1 ASN 238 HB3 0.00 -0.02 0.03 -0.04 2.79 2.76 3mysB1 ASN 238 HD21 0.03 -0.03 -0.00 -0.04 7.03 6.98 3mysB1 ASN 238 HD22 0.01 0.01 0.01 -0.04 7.74 7.74 3mysB1 ILE 239 H -0.09 0.48 -0.31 -0.55 8.25 7.79 3mysB1 ILE 239 HA -0.03 0.03 0.33 -0.75 4.18 3.76 3mysB1 ILE 239 HB -0.22 0.12 0.18 -0.04 1.89 1.92 3mysB1 ILE 239 HG12 -0.09 -0.06 -0.05 -0.04 1.49 1.25 3mysB1 ILE 239 HG13 -0.08 0.20 -0.00 -0.04 1.21 1.29 3mysB1 ILE 239 HG23 -0.12 0.00 -0.06 -0.04 0.93 0.72 3mysB1 ILE 239 HD13 -0.14 -0.01 -0.10 -0.04 0.88 0.59 3mysB1 VAL 240 H -0.23 0.59 0.08 -0.55 8.24 8.14 3mysB1 VAL 240 HA -0.09 0.02 0.30 -0.75 4.13 3.62 3mysB1 VAL 240 HB -0.41 0.17 0.16 -0.04 2.12 2.01 3mysB1 VAL 240 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.72 3mysB1 VAL 240 HG23 -0.60 -0.00 -0.01 -0.04 0.95 0.30 3mysB1 ILE 241 H -0.01 0.87 -0.02 -0.55 8.25 8.54 3mysB1 ILE 241 HA -0.01 -0.06 0.53 -0.75 4.18 3.89 3mysB1 ILE 241 HB 0.02 0.20 0.14 -0.04 1.89 2.20 3mysB1 ILE 241 HG23 -0.13 -0.02 -0.11 -0.04 0.93 0.63 3mysB1 HIS 242 H 0.20 0.43 -0.14 -0.55 8.41 8.36 3mysB1 HIS 242 HA 0.19 -0.05 0.39 -0.75 4.63 4.40 3mysB1 HIS 242 HB2 0.00 0.18 0.21 -0.04 3.26 3.63 3mysB1 HIS 242 HB3 -0.01 0.15 0.08 -0.04 3.20 3.39 3mysB1 HIS 242 HD2 -0.14 -0.04 0.07 -0.04 6.97 6.82 3mysB1 HIS 242 HE1 0.02 -0.04 0.04 -0.04 7.75 7.72 3mysB1 LYS 243 H 0.09 0.58 -0.02 -0.55 8.42 8.51 3mysB1 LYS 243 HA 0.02 0.08 0.35 -0.75 4.32 4.02 3mysB1 LYS 243 HB2 -0.01 0.06 -0.03 -0.04 1.87 1.85 3mysB1 LYS 243 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 3mysB1 LYS 243 HG2 0.05 -0.05 -0.14 -0.04 1.46 1.28 3mysB1 LYS 243 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.41 3mysB1 LYS 243 HD2 -0.05 -0.01 -0.16 -0.04 1.69 1.42 3mysB1 LYS 243 HD3 -0.04 0.03 -0.11 -0.04 1.68 1.53 3mysB1 LYS 243 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.86 3mysB1 LYS 243 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.92 3mysB1 THR 244 H 0.12 0.31 -0.30 -0.55 8.28 7.86 3mysB1 THR 244 HA 0.20 0.23 1.06 -0.75 4.39 5.13 3mysB1 THR 244 HB 0.15 0.01 0.01 -0.04 4.32 4.45 3mysB1 THR 244 HG23 0.12 -0.02 -0.04 -0.04 1.22 1.24 3mysB1 ALA 245 H 0.10 0.59 0.25 -0.55 8.40 8.79 3mysB1 ALA 245 HA 0.22 0.04 0.17 -0.75 4.34 4.01 3mysB1 ALA 245 HB3 -0.09 0.03 0.10 -0.04 1.41 1.41 3mysB1 TYR 246 H 0.24 0.36 -0.02 -0.55 8.29 8.31 3mysB1 TYR 246 HA 0.15 -0.01 0.46 -0.75 4.56 4.41 3mysB1 TYR 246 HB2 0.08 0.15 0.13 -0.04 3.06 3.38 3mysB1 TYR 246 HB3 0.14 0.00 0.05 -0.04 2.98 3.13 3mysB1 TYR 246 HD2 0.01 0.08 -0.03 -0.04 7.15 7.17 3mysB1 TYR 246 HE2 -0.36 -0.01 -0.07 -0.04 6.85 6.36 3mysB1 TYR 247 H 0.34 0.23 -0.21 -0.55 8.29 8.10 3mysB1 TYR 247 HA 0.05 0.08 0.50 -0.75 4.56 4.43 3mysB1 TYR 247 HB2 0.21 -0.01 -0.00 -0.04 3.06 3.21 3mysB1 TYR 247 HB3 0.18 0.07 -0.02 -0.04 2.98 3.17 3mysB1 TYR 247 HD2 0.09 -0.01 -0.08 -0.04 7.15 7.12 3mysB1 TYR 247 HE2 0.07 0.05 0.06 -0.04 6.85 6.99 3mysB1 SER 248 H -0.42 0.48 -0.13 -0.55 8.46 7.84 3mysB1 SER 248 HA -0.71 0.06 0.54 -0.75 4.49 3.63 3mysB1 SER 248 HB2 -0.76 0.10 0.04 -0.04 3.95 3.29 3mysB1 SER 248 HB3 -1.17 -0.09 0.04 -0.04 3.93 2.66 3mysB1 PHE 249 H -0.07 0.26 -0.25 -0.55 8.34 7.73 3mysB1 PHE 249 HA -0.12 0.19 0.97 -0.75 4.62 4.91 3mysB1 PHE 249 HB2 -0.10 0.08 0.17 -0.04 3.15 3.26 3mysB1 PHE 249 HB3 -0.08 -0.04 -0.02 -0.04 3.06 2.88 3mysB1 PHE 249 HD2 -0.14 -0.00 -0.07 -0.04 7.28 7.03 3mysB1 PHE 249 HE2 -0.13 -0.02 -0.16 -0.04 7.38 7.02 3mysB1 PHE 249 HZ -0.12 0.00 -0.11 -0.04 7.32 7.06 3mysB1 PHE 250 H 0.21 0.43 0.21 -0.55 8.34 8.64 3mysB1 PHE 250 HA -0.01 0.00 0.39 -0.75 4.62 4.26 3mysB1 PHE 250 HB2 -0.17 -0.01 0.17 -0.04 3.15 3.10 3mysB1 PHE 250 HB3 0.02 0.18 0.24 -0.04 3.06 3.46 3mysB1 PHE 250 HD2 0.12 0.02 -0.06 -0.04 7.28 7.31 3mysB1 PHE 250 HE2 0.11 0.04 -0.05 -0.04 7.38 7.43 3mysB1 PHE 250 HZ 0.07 -0.01 -0.07 -0.04 7.32 7.27 3mysB1 LEU 251 H 0.06 0.50 -0.09 -0.55 8.37 8.30 3mysB1 LEU 251 HA -0.22 -0.02 0.21 -0.75 4.35 3.57 3mysB1 LEU 251 HB2 -0.05 -0.00 0.07 -0.04 1.64 1.62 3mysB1 LEU 251 HB3 -0.08 0.20 0.15 -0.04 1.64 1.87 3mysB1 LEU 251 HG -0.48 -0.02 -0.26 -0.04 1.64 0.84 3mysB1 LEU 251 HD13 -0.93 0.01 -0.20 -0.04 0.93 -0.23 3mysB1 LEU 251 HD23 -0.30 0.02 -0.00 -0.04 0.89 0.56 3mysB1 PRO 252 HA -0.11 0.02 0.42 -0.51 4.44 4.25 3mysB1 PRO 252 HB2 -0.10 -0.05 -0.13 -0.04 2.28 1.96 3mysB1 PRO 252 HB3 -0.14 0.10 0.10 -0.04 2.02 2.04 3mysB1 PRO 252 HG2 -0.12 0.10 -0.05 -0.04 2.03 1.92 3mysB1 PRO 252 HG3 -0.23 0.10 -0.08 -0.04 2.03 1.78 3mysB1 PRO 252 HD2 -0.09 -0.14 -0.75 -0.04 3.68 2.66 3mysB1 PRO 252 HD3 -0.15 0.34 -0.11 -0.04 3.65 3.69 3mysB1 ILE 253 H -0.05 0.54 -0.28 -0.55 8.25 7.91 3mysB1 ILE 253 HA -0.02 0.05 0.43 -0.75 4.18 3.89 3mysB1 ILE 253 HB 0.01 0.10 0.08 -0.04 1.89 2.05 3mysB1 ILE 253 HG12 0.01 -0.06 -0.02 -0.04 1.49 1.38 3mysB1 ILE 253 HG13 0.02 0.06 -0.01 -0.04 1.21 1.24 3mysB1 ILE 253 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.71 3mysB1 ILE 253 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.77 3mysB1 VAL 254 H -0.19 0.84 0.06 -0.55 8.24 8.40 3mysB1 VAL 254 HA 0.07 -0.04 0.45 -0.75 4.13 3.86 3mysB1 VAL 254 HB -0.39 0.13 0.09 -0.04 2.12 1.91 3mysB1 VAL 254 HG13 -0.21 -0.02 -0.07 -0.04 0.97 0.63 3mysB1 VAL 254 HG23 -0.78 0.00 0.03 -0.04 0.95 0.16 3mysB1 CYS 255 H -0.10 0.49 -0.40 -0.55 8.50 7.94 3mysB1 CYS 255 HA 0.01 -0.02 0.39 -0.75 4.58 4.20 3mysB1 CYS 255 HB2 -0.05 0.14 0.16 -0.04 2.97 3.17 3mysB1 CYS 255 HB3 0.01 -0.08 -0.07 -0.04 2.97 2.80 3mysB1 GLY 256 H 0.00 0.53 -0.02 -0.55 8.43 8.39 3mysB1 GLY 256 HA2 0.09 -0.02 0.43 -0.51 4.01 4.00 3mysB1 GLY 256 HA3 0.08 0.05 0.29 -0.51 4.01 3.93 3mysB1 MET 257 H 0.04 0.55 -0.19 -0.55 8.47 8.32 3mysB1 MET 257 HA 0.04 0.05 0.30 -0.75 4.52 4.16 3mysB1 MET 257 HB2 0.11 0.06 0.11 -0.04 2.15 2.39 3mysB1 MET 257 HB3 -0.04 -0.06 -0.03 -0.04 2.03 1.86 3mysB1 MET 257 HG2 -0.11 -0.03 -0.03 -0.04 2.63 2.42 3mysB1 MET 257 HG3 -0.04 0.11 0.01 -0.04 2.56 2.60 3mysB1 MET 257 HE3 -0.72 -0.01 -0.08 -0.04 2.10 1.24 3mysB1 LEU 258 H 0.10 0.66 -0.01 -0.55 8.37 8.58 3mysB1 LEU 258 HA 0.12 0.04 0.51 -0.75 4.35 4.26 3mysB1 LEU 258 HB2 0.04 0.17 0.14 -0.04 1.64 1.96 3mysB1 LEU 258 HB3 0.05 -0.10 -0.07 -0.04 1.64 1.48 3mysB1 LEU 258 HG 0.02 0.02 0.08 -0.04 1.64 1.72 3mysB1 LEU 258 HD13 -0.04 -0.02 -0.18 -0.04 0.93 0.65 3mysB1 LEU 258 HD23 -0.01 0.00 0.06 -0.04 0.89 0.91 3mysB1 LEU 259 H 0.07 0.47 -0.23 -0.55 8.37 8.13 3mysB1 LEU 259 HA 0.06 -0.04 0.48 -0.75 4.35 4.10 3mysB1 LEU 259 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.64 3mysB1 LEU 259 HB3 -0.00 0.13 0.11 -0.04 1.64 1.84 3mysB1 LEU 259 HG -0.04 0.04 -0.14 -0.04 1.64 1.46 3mysB1 LEU 259 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 3mysB1 LEU 259 HD23 -0.46 -0.02 -0.13 -0.04 0.89 0.23 3mysB1 ALA 260 H 0.15 0.42 -0.15 -0.55 8.40 8.27 3mysB1 ALA 260 HA 0.08 -0.01 0.42 -0.75 4.34 4.07 3mysB1 ALA 260 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 3mysB1 GLY 261 H 0.07 0.31 -0.36 -0.55 8.43 7.91 3mysB1 GLY 261 HA2 0.05 0.01 0.28 -0.51 4.01 3.84 3mysB1 GLY 261 HA3 0.03 0.13 0.82 -0.51 4.01 4.49 3mysB1 ILE 262 H 0.09 0.30 0.08 -0.55 8.25 8.17 3mysB1 ILE 262 HA 0.06 0.16 0.21 -0.75 4.18 3.86 3mysB1 ILE 262 HB 0.03 0.08 0.11 -0.04 1.89 2.07 3mysB1 ILE 262 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.43 3mysB1 ILE 262 HG13 0.11 -0.05 0.08 -0.04 1.21 1.32 3mysB1 ILE 262 HG23 0.01 0.04 -0.25 -0.04 0.93 0.68 3mysB1 ILE 262 HD13 -0.11 -0.02 0.01 -0.04 0.88 0.72 3mysB1 ASP 265 HA 0.06 -0.01 0.26 -0.75 4.63 4.19 3mysB1 ASN 266 H 0.35 0.10 0.06 -0.55 8.53 8.48 3mysB1 ASN 266 HA 0.10 0.21 0.88 -0.75 4.76 5.19 3mysB1 ASN 266 HB2 0.07 0.07 0.10 -0.04 2.88 3.08 3mysB1 ASN 266 HB3 0.04 -0.02 0.12 -0.04 2.79 2.89 3mysB1 ASN 266 HD21 0.02 0.09 0.03 -0.04 7.03 7.13 3mysB1 ASN 266 HD22 -0.02 0.04 0.02 -0.04 7.74 7.75 3mysB1 LEU 267 H 0.07 0.22 0.18 -0.55 8.37 8.29 3mysB1 LEU 267 HA 0.09 0.09 0.31 -0.75 4.35 4.09 3mysB1 ILE 268 H 0.03 0.05 -0.56 -0.55 8.25 7.21 3mysB1 ILE 268 HA 0.01 0.14 0.41 -0.75 4.18 3.99 3mysB1 ILE 268 HB -0.02 0.04 0.05 -0.04 1.89 1.92 3mysB1 ILE 268 HG12 -0.09 -0.10 -0.02 -0.04 1.49 1.24 3mysB1 ILE 268 HG13 -0.02 0.15 0.05 -0.04 1.21 1.35 3mysB1 ILE 268 HG23 -0.25 -0.00 -0.10 -0.04 0.93 0.54 3mysB1 ILE 268 HD13 -0.11 0.00 -0.05 -0.04 0.88 0.68 3mysB1 TYR 269 H 0.11 0.46 -0.13 -0.55 8.29 8.19 3mysB1 TYR 269 HA 0.09 0.04 0.35 -0.75 4.56 4.29 3mysB1 TYR 269 HB2 0.08 0.14 0.08 -0.04 3.06 3.33 3mysB1 TYR 269 HB3 0.18 -0.00 -0.05 -0.04 2.98 3.07 3mysB1 TYR 269 HD2 0.01 0.08 -0.00 -0.04 7.15 7.19 3mysB1 TYR 269 HE2 -0.04 -0.04 -0.23 -0.04 6.85 6.50 3mysB1 LYS 270 H 0.18 0.26 -0.20 -0.55 8.42 8.10 3mysB1 LYS 270 HA 0.08 0.02 0.41 -0.75 4.32 4.07 3mysB1 LYS 270 HB2 0.08 0.01 0.08 -0.04 1.87 2.01 3mysB1 LYS 270 HB3 0.06 0.16 0.09 -0.04 1.79 2.07 3mysB1 LYS 270 HG2 0.03 0.03 -0.01 -0.04 1.46 1.47 3mysB1 LYS 270 HG3 0.01 -0.00 -0.17 -0.04 1.46 1.26 3mysB1 LYS 271 H 0.05 0.28 -0.28 -0.55 8.42 7.91 3mysB1 LYS 271 HA -0.01 0.03 0.47 -0.75 4.32 4.05 3mysB1 ILE 272 H 0.05 0.51 -0.13 -0.55 8.25 8.13 3mysB1 ILE 272 HA -0.00 -0.00 0.48 -0.75 4.18 3.90 3mysB1 ILE 272 HB 0.16 0.13 0.19 -0.04 1.89 2.33 3mysB1 ILE 272 HG12 -0.04 -0.05 -0.03 -0.04 1.49 1.32 3mysB1 ILE 272 HG13 -0.04 -0.00 -0.04 -0.04 1.21 1.08 3mysB1 ILE 272 HG23 0.20 -0.02 -0.15 -0.04 0.93 0.91 3mysB1 ILE 272 HD13 -0.16 0.01 -0.22 -0.04 0.88 0.47 3mysB1 GLU 273 H 0.09 0.70 -0.00 -0.55 8.60 8.84 3mysB1 GLU 273 HA -0.65 -0.04 0.46 -0.75 4.29 3.31 3mysB1 GLU 273 HB2 -0.26 0.02 0.09 -0.04 2.09 1.91 3mysB1 GLU 273 HB3 -0.16 0.18 0.18 -0.04 1.99 2.15 3mysB1 GLU 273 HG2 -0.33 -0.01 -0.12 -0.04 2.34 1.84 3mysB1 GLU 273 HG3 -0.98 -0.07 0.03 -0.04 2.34 1.29 3mysB1 ASP 274 H -0.09 0.56 -0.19 -0.55 8.40 8.13 3mysB1 ASP 274 HA -0.13 -0.03 0.33 -0.75 4.63 4.05 3mysB1 ASP 274 HB2 -0.06 0.18 0.19 -0.04 2.71 2.99 3mysB1 ASP 274 HB3 -0.06 -0.03 -0.02 -0.04 2.70 2.54 3mysB1 ILE 275 H -0.08 0.55 -0.08 -0.55 8.25 8.09 3mysB1 ILE 275 HA -0.13 0.01 0.42 -0.75 4.18 3.72 3mysB1 ILE 275 HB -0.08 0.07 0.11 -0.04 1.89 1.95 3mysB1 ILE 275 HG23 -0.15 -0.02 -0.15 -0.04 0.93 0.57 3mysB1 SER 276 H -0.11 0.67 -0.22 -0.55 8.46 8.26 3mysB1 SER 276 HA -0.19 -0.04 0.32 -0.75 4.49 3.82 3mysB1 SER 276 HB2 -0.26 0.25 0.18 -0.04 3.95 4.08 3mysB1 SER 276 HB3 -0.03 -0.14 0.06 -0.04 3.93 3.77 3mysB1 MET 277 H -0.23 0.57 -0.17 -0.55 8.47 8.09 3mysB1 MET 277 HA -0.18 -0.07 0.44 -0.75 4.52 3.96 3mysB1 MET 277 HB2 -0.14 0.23 0.20 -0.04 2.15 2.40 3mysB1 MET 277 HB3 -0.10 -0.07 0.03 -0.04 2.03 1.84 3mysB1 MET 277 HG2 -0.30 -0.09 0.02 -0.04 2.63 2.22 3mysB1 MET 277 HG3 -0.34 0.24 0.02 -0.04 2.56 2.43 3mysB1 MET 277 HE3 -0.12 -0.01 -0.11 -0.04 2.10 1.81 3mysB1 LEU 278 H -0.12 0.56 -0.05 -0.55 8.37 8.21 3mysB1 LEU 278 HA -0.01 -0.03 0.41 -0.75 4.35 3.97 3mysB1 LEU 278 HB2 -0.12 0.17 0.17 -0.04 1.64 1.81 3mysB1 LEU 278 HB3 -0.10 -0.04 -0.02 -0.04 1.64 1.44 3mysB1 LEU 278 HG -0.02 -0.04 0.00 -0.04 1.64 1.54 3mysB1 LEU 278 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 3mysB1 LEU 278 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.71 3mysB1 MET 279 H -0.28 0.52 -0.32 -0.55 8.47 7.85 3mysB1 MET 279 HA -0.26 0.04 0.47 -0.75 4.52 4.02 3mysB1 MET 279 HB2 -1.07 0.09 0.07 -0.04 2.15 1.19 3mysB1 MET 279 HB3 -1.28 -0.06 -0.01 -0.04 2.03 0.63 3mysB1 MET 279 HG2 -0.40 -0.05 -0.07 -0.04 2.63 2.07 3mysB1 MET 279 HG3 -0.35 0.28 -0.10 -0.04 2.56 2.35 3mysB1 MET 279 HE3 -0.24 0.00 -0.06 -0.04 2.10 1.76 3mysB1 GLY 280 H -0.19 0.58 -0.08 -0.55 8.43 8.19 3mysB1 GLY 280 HA2 0.33 0.03 0.42 -0.51 4.01 4.27 3mysB1 GLY 280 HA3 0.09 0.03 0.33 -0.51 4.01 3.95 3mysB1 GLU 281 H 0.06 0.62 0.05 -0.55 8.60 8.78 3mysB1 GLU 281 HA 0.14 -0.03 0.38 -0.75 4.29 4.03 3mysB1 GLU 281 HB2 0.09 0.05 0.10 -0.04 2.09 2.29 3mysB1 GLU 281 HB3 0.18 0.14 0.09 -0.04 1.99 2.35 3mysB1 GLU 281 HG2 0.34 -0.03 -0.16 -0.04 2.34 2.44 3mysB1 GLU 281 HG3 0.19 -0.05 0.01 -0.04 2.34 2.45 3mysB1 TYR 282 H 0.25 0.45 -0.45 -0.55 8.29 7.99 3mysB1 TYR 282 HA 0.30 -0.03 0.31 -0.75 4.56 4.38 3mysB1 TYR 282 HB2 0.05 0.04 0.07 -0.04 3.06 3.18 3mysB1 TYR 282 HB3 0.02 0.10 0.16 -0.04 2.98 3.22 3mysB1 TYR 282 HD2 0.02 0.01 -0.09 -0.04 7.15 7.04 3mysB1 TYR 282 HE2 -0.23 0.07 0.04 -0.04 6.85 6.69 3mysB1 PHE 283 H 0.44 0.56 -0.18 -0.55 8.34 8.60 3mysB1 PHE 283 HA 0.35 -0.00 0.37 -0.75 4.62 4.58 3mysB1 PHE 283 HB2 0.43 0.08 0.12 -0.04 3.15 3.75 3mysB1 PHE 283 HB3 0.31 0.06 0.16 -0.04 3.06 3.54 3mysB1 PHE 283 HD2 0.23 0.00 -0.13 -0.04 7.28 7.34 3mysB1 PHE 283 HE2 0.13 0.04 -0.06 -0.04 7.38 7.45 3mysB1 PHE 283 HZ 0.10 -0.01 -0.02 -0.04 7.32 7.35 3mysB1 GLN 284 H 0.27 0.63 -0.17 -0.55 8.47 8.65 3mysB1 GLN 284 HA 0.09 0.06 0.36 -0.75 4.36 4.11 3mysB1 GLN 284 HB2 0.21 0.04 0.03 -0.04 2.15 2.39 3mysB1 GLN 284 HB3 0.14 0.04 0.07 -0.04 2.02 2.23 3mysB1 GLN 284 HG2 -0.00 0.01 -0.04 -0.04 2.40 2.33 3mysB1 GLN 284 HG3 0.12 -0.07 -0.17 -0.04 2.39 2.23 3mysB1 GLN 284 HE21 0.07 0.06 -0.05 -0.04 6.97 7.01 3mysB1 GLN 284 HE22 0.08 -0.11 -0.01 -0.04 7.69 7.61 3mysB1 ILE 285 H 0.10 0.62 0.02 -0.55 8.25 8.44 3mysB1 ILE 285 HA 0.03 -0.06 0.55 -0.75 4.18 3.94 3mysB1 ILE 285 HB -0.21 0.17 0.12 -0.04 1.89 1.93 3mysB1 ILE 285 HG12 -0.49 -0.11 0.05 -0.04 1.49 0.90 3mysB1 ILE 285 HG13 0.19 -0.01 0.09 -0.04 1.21 1.45 3mysB1 ILE 285 HG23 -1.04 -0.02 -0.12 -0.04 0.93 -0.29 3mysB1 ILE 285 HD13 -0.47 0.02 -0.07 -0.04 0.88 0.32 3mysB1 HIS 286 H -0.06 0.49 -0.30 -0.55 8.41 7.99 3mysB1 HIS 286 HA -0.65 -0.03 0.39 -0.75 4.63 3.58 3mysB1 HIS 286 HB2 -0.50 0.01 0.10 -0.04 3.26 2.83 3mysB1 HIS 286 HB3 -0.45 0.28 0.12 -0.04 3.20 3.11 3mysB1 HIS 286 HD2 -0.53 0.06 -0.19 -0.04 6.97 6.26 3mysB1 HIS 286 HE1 -0.52 -0.00 -0.01 -0.04 7.75 7.18 3mysB1 ASP 287 H -0.17 0.27 -0.34 -0.55 8.40 7.61 3mysB1 ASP 287 HA -0.22 0.02 0.45 -0.75 4.63 4.13 3mysB1 ASP 287 HB2 -0.24 0.06 0.12 -0.04 2.71 2.61 3mysB1 ASP 287 HB3 -0.04 0.10 0.20 -0.04 2.70 2.92 3mysB1 ASP 288 H -0.04 0.74 0.03 -0.55 8.40 8.59 3mysB1 ASP 288 HA -0.02 0.02 0.49 -0.75 4.63 4.36 3mysB1 ASP 288 HB2 0.07 0.17 0.27 -0.04 2.71 3.18 3mysB1 ASP 288 HB3 0.08 -0.13 0.07 -0.04 2.70 2.67 3mysB1 TYR 289 H -0.15 0.73 -0.08 -0.55 8.29 8.24 3mysB1 TYR 289 HA -0.10 -0.07 0.38 -0.75 4.56 4.01 3mysB1 TYR 289 HB2 -0.91 -0.04 0.09 -0.04 3.06 2.16 3mysB1 TYR 289 HB3 -0.87 0.26 0.21 -0.04 2.98 2.54 3mysB1 TYR 289 HD2 -0.32 0.03 -0.07 -0.04 7.15 6.75 3mysB1 TYR 289 HE2 -0.10 -0.03 -0.01 -0.04 6.85 6.66 3mysB1 LEU 290 H -0.30 0.58 -0.20 -0.55 8.37 7.91 3mysB1 LEU 290 HA -0.25 -0.06 0.11 -0.75 4.35 3.40 3mysB1 LEU 290 HB2 -0.19 0.13 0.16 -0.04 1.64 1.69 3mysB1 LEU 290 HB3 -0.12 -0.06 -0.00 -0.04 1.64 1.41 3mysB1 LEU 290 HG -0.66 0.14 0.06 -0.04 1.64 1.13 3mysB1 LEU 290 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 3mysB1 LEU 290 HD23 -0.06 -0.03 -0.03 -0.04 0.89 0.73 3mysB1 ASP 291 H -0.16 0.49 -0.23 -0.55 8.40 7.95 3mysB1 ASP 291 HA -0.09 -0.00 0.23 -0.75 4.63 4.01 3mysB1 ASP 291 HB2 -0.07 0.06 0.13 -0.04 2.71 2.79 3mysB1 ASP 291 HB3 -0.11 0.03 0.13 -0.04 2.70 2.72 3mysB1 ILE 292 H -0.36 0.34 -0.14 -0.55 8.25 7.54 3mysB1 ILE 292 HA -0.23 0.18 0.93 -0.75 4.18 4.31 3mysB1 ILE 292 HB -0.22 -0.08 0.02 -0.04 1.89 1.57 3mysB1 ILE 292 HG23 -1.32 0.02 -0.00 -0.04 0.93 -0.41 3mysB1 PHE 293 H -0.46 0.53 0.04 -0.55 8.34 7.90 3mysB1 PHE 293 HA -0.17 0.18 0.91 -0.75 4.62 4.79 3mysB1 PHE 293 HB2 -1.13 0.05 -0.00 -0.04 3.15 2.03 3mysB1 PHE 293 HB3 -0.39 -0.07 0.14 -0.04 3.06 2.70 3mysB1 PHE 293 HD2 -0.56 0.06 -0.02 -0.04 7.28 6.72 3mysB1 PHE 293 HE2 -0.01 -0.00 -0.09 -0.04 7.38 7.23 3mysB1 PHE 293 HZ -0.05 -0.03 -0.05 -0.04 7.32 7.15 3mysB1 GLY 294 H -0.13 0.56 -0.02 -0.55 8.43 8.30 3mysB1 GLY 294 HA2 -0.02 0.08 0.76 -0.51 4.01 4.31 3mysB1 GLY 294 HA3 -0.07 0.02 0.26 -0.51 4.01 3.72 3mysB1 ASP 295 H 0.01 0.14 0.16 -0.55 8.40 8.15 3mysB1 ASP 295 HA -0.00 0.11 0.65 -0.75 4.63 4.64 3mysB1 ASP 295 HB2 0.01 0.11 0.14 -0.04 2.71 2.93 3mysB1 ASP 295 HB3 0.02 0.02 0.20 -0.04 2.70 2.90 3mysB1 SER 296 H -0.00 0.24 0.24 -0.55 8.46 8.39 3mysB1 SER 296 HA -0.00 0.22 0.49 -0.75 4.49 4.45 3mysB1 SER 296 HB2 0.00 -0.03 -0.17 -0.04 3.95 3.71 3mysB1 SER 296 HB3 -0.00 0.12 0.08 -0.04 3.93 4.08 3mysB1 THR 297 H 0.00 0.07 -0.22 -0.55 8.28 7.58 3mysB1 THR 297 HA -0.00 0.16 0.53 -0.75 4.39 4.32 3mysB1 LYS 298 H 0.01 0.20 -0.44 -0.55 8.42 7.63 3mysB1 LYS 298 HA 0.02 0.19 0.73 -0.75 4.32 4.51 3mysB1 LYS 298 HB2 0.02 0.02 0.16 -0.04 1.87 2.03 3mysB1 LYS 298 HB3 0.03 0.04 0.01 -0.04 1.79 1.84 3mysB1 THR 299 H 0.01 0.23 0.00 -0.55 8.28 7.98 3mysB1 THR 299 HA 0.04 0.23 0.72 -0.75 4.39 4.62 3mysB1 THR 299 HB 0.02 -0.01 0.10 -0.04 4.32 4.39 3mysB1 THR 299 HG23 0.00 0.04 -0.07 -0.04 1.22 1.16 3mysB1 GLY 300 H 0.01 0.24 -0.20 -0.55 8.43 7.94 3mysB1 GLY 300 HA2 0.01 0.09 0.23 -0.51 4.01 3.83 3mysB1 GLY 300 HA3 0.02 0.03 0.44 -0.51 4.01 3.99 3mysB1 LYS 301 H 0.02 0.19 -0.22 -0.55 8.42 7.85 3mysB1 LYS 301 HA 0.03 0.07 0.67 -0.75 4.32 4.34 3mysB1 LYS 301 HB2 0.04 0.03 0.05 -0.04 1.87 1.95 3mysB1 LYS 301 HB3 0.05 0.13 -0.08 -0.04 1.79 1.85 3mysB1 LYS 301 HG2 0.04 0.06 -0.14 -0.04 1.46 1.37 3mysB1 LYS 301 HG3 0.02 -0.03 -0.12 -0.04 1.46 1.29 3mysB1 LYS 301 HD2 0.04 0.05 -0.06 -0.04 1.69 1.67 3mysB1 LYS 301 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.67 3mysB1 LYS 301 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 3mysB1 LYS 301 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 3mysB1 VAL 302 H 0.03 0.11 0.12 -0.55 8.24 7.95 3mysB1 VAL 302 HA 0.00 0.11 0.37 -0.75 4.13 3.86 3mysB1 SER 304 HA -0.03 -0.06 0.23 -0.75 4.49 3.88 3mysB1 ASP 305 H -0.02 0.25 0.07 -0.55 8.40 8.16 3mysB1 ASP 305 HA 0.01 0.14 0.30 -0.75 4.63 4.31 3mysB1 ASP 305 HB2 0.04 -0.03 0.02 -0.04 2.71 2.69 3mysB1 ASP 305 HB3 0.09 -0.02 -0.07 -0.04 2.70 2.66 3mysB1 ILE 306 H -0.06 0.15 -0.12 -0.55 8.25 7.66 3mysB1 ILE 306 HA -0.64 0.10 0.54 -0.75 4.18 3.43 3mysB1 ILE 306 HB -0.16 0.01 0.10 -0.04 1.89 1.80 3mysB1 ILE 306 HG12 0.14 0.01 -0.00 -0.04 1.49 1.60 3mysB1 ILE 306 HG13 0.09 -0.07 0.01 -0.04 1.21 1.19 3mysB1 ILE 306 HG23 -0.43 0.01 -0.05 -0.04 0.93 0.41 3mysB1 ILE 306 HD13 -0.01 0.02 0.00 -0.04 0.88 0.85 3mysB1 GLN 307 H -0.13 0.09 -0.20 -0.55 8.47 7.69 3mysB1 GLN 307 HA -0.17 0.05 0.32 -0.75 4.36 3.80 3mysB1 GLN 307 HB2 -0.06 -0.01 -0.11 -0.04 2.15 1.93 3mysB1 GLN 307 HB3 -0.09 0.14 0.04 -0.04 2.02 2.07 3mysB1 GLN 307 HG2 -0.05 0.13 0.03 -0.04 2.40 2.47 3mysB1 GLN 307 HG3 -0.04 0.01 0.01 -0.04 2.39 2.32 3mysB1 GLN 307 HE21 -0.04 -0.06 0.02 -0.04 6.97 6.85 3mysB1 GLN 307 HE22 -0.04 0.04 0.02 -0.04 7.69 7.67 3mysB1 ASN 308 H -0.08 0.41 -0.33 -0.55 8.53 7.99 3mysB1 ASN 308 HA -0.03 0.17 0.65 -0.75 4.76 4.80 3mysB1 ASN 308 HB2 -0.01 -0.07 -0.01 -0.04 2.88 2.75 3mysB1 ASN 308 HB3 -0.01 -0.01 0.11 -0.04 2.79 2.84 3mysB1 ASN 308 HD21 0.00 0.06 -0.02 -0.04 7.03 7.03 3mysB1 ASN 308 HD22 -0.00 -0.13 -0.11 -0.04 7.74 7.46 3mysB1 ASN 309 H -0.14 0.23 -0.61 -0.55 8.53 7.48 3mysB1 ASN 309 HA 0.07 -0.02 0.20 -0.75 4.76 4.25 3mysB1 ASN 309 HB2 0.05 0.06 -0.32 -0.04 2.88 2.63 3mysB1 ASN 309 HB3 0.14 0.09 0.10 -0.04 2.79 3.08 3mysB1 ASN 309 HD21 0.11 -0.00 -0.42 -0.04 7.03 6.67 3mysB1 ASN 309 HD22 0.19 0.00 -0.12 -0.04 7.74 7.77 3mysB1 LYS 310 H 0.14 0.61 0.02 -0.55 8.42 8.63 3mysB1 LYS 310 HA 0.03 0.20 0.44 -0.75 4.32 4.25 3mysB1 LYS 310 HB2 0.12 -0.11 0.00 -0.04 1.87 1.83 3mysB1 LYS 310 HB3 0.07 -0.04 -0.15 -0.04 1.79 1.63 3mysB1 LYS 310 HG2 0.02 0.07 -0.24 -0.04 1.46 1.27 3mysB1 LYS 310 HG3 0.02 -0.12 -0.08 -0.04 1.46 1.25 3mysB1 LYS 310 HD2 -0.02 -0.09 -0.03 -0.04 1.69 1.51 3mysB1 LYS 310 HD3 -0.03 0.20 -0.11 -0.04 1.68 1.70 3mysB1 LYS 310 HE2 -0.04 0.05 -0.10 -0.04 2.99 2.87 3mysB1 LYS 310 HE3 -0.01 0.06 -0.08 -0.04 2.99 2.92 3mysB1 LEU 311 H -0.18 0.24 0.11 -0.55 8.37 7.99 3mysB1 LEU 311 HA 0.10 0.06 0.64 -0.75 4.35 4.40 3mysB1 LEU 311 HB2 -0.60 0.06 0.07 -0.04 1.64 1.13 3mysB1 LEU 311 HB3 -0.13 -0.01 0.18 -0.04 1.64 1.63 3mysB1 LEU 311 HG 0.18 -0.07 -0.18 -0.04 1.64 1.53 3mysB1 LEU 311 HD13 0.13 -0.01 -0.04 -0.04 0.93 0.96 3mysB1 LEU 311 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 3mysB1 THR 312 H 0.14 0.23 0.09 -0.55 8.28 8.20 3mysB1 THR 312 HA 0.34 0.27 0.92 -0.75 4.39 5.16 3mysB1 THR 312 HB 0.14 -0.03 0.07 -0.04 4.32 4.45 3mysB1 THR 312 HG23 0.19 0.12 -0.28 -0.04 1.22 1.21 3mysB1 TRP 313 H 0.21 0.20 0.12 -0.55 7.97 7.95 3mysB1 TRP 313 HA -0.41 0.08 0.44 -0.75 4.62 3.97 3mysB1 TRP 313 HB2 -0.41 0.02 0.12 -0.04 3.23 2.91 3mysB1 TRP 313 HB3 -0.16 0.07 0.12 -0.04 3.23 3.21 3mysB1 TRP 313 HD1 -0.20 -0.01 -0.02 -0.04 7.22 6.95 3mysB1 TRP 313 HE1 -0.47 0.03 -0.04 -0.04 10.20 9.67 3mysB1 TRP 313 HE3 -0.04 0.01 -0.18 -0.04 7.59 7.34 3mysB1 TRP 313 HZ2 -0.05 0.04 -0.05 -0.04 7.44 7.34 3mysB1 TRP 313 HZ3 0.19 0.00 -0.16 -0.04 7.13 7.13 3mysB1 TRP 313 HH2 0.14 0.20 -0.58 -0.04 7.19 6.91 3mysB1 PRO 314 HA -0.38 0.08 0.41 -0.51 4.44 4.04 3mysB1 PRO 314 HB2 -0.57 0.05 -0.10 -0.04 2.28 1.63 3mysB1 PRO 314 HB3 -0.84 0.06 0.01 -0.04 2.02 1.21 3mysB1 PRO 314 HG2 -0.16 0.14 -0.10 -0.04 2.03 1.86 3mysB1 PRO 314 HG3 0.05 0.06 -0.06 -0.04 2.03 2.04 3mysB1 PRO 314 HD2 0.07 0.01 0.02 -0.04 3.68 3.74 3mysB1 PRO 314 HD3 0.30 0.12 0.08 -0.04 3.65 4.10 3mysB1 LEU 315 H -0.07 0.08 -0.61 -0.55 8.37 7.22 3mysB1 LEU 315 HA 0.09 0.10 0.41 -0.75 4.35 4.20 3mysB1 LEU 315 HB2 -0.01 0.01 0.02 -0.04 1.64 1.62 3mysB1 LEU 315 HB3 -0.03 0.05 0.11 -0.04 1.64 1.73 3mysB1 LEU 315 HG -0.20 0.01 -0.32 -0.04 1.64 1.09 3mysB1 LEU 315 HD13 -0.48 -0.00 -0.02 -0.04 0.93 0.39 3mysB1 LEU 315 HD23 -0.33 0.00 -0.03 -0.04 0.89 0.50 3mysB1 ILE 316 H -0.19 0.47 -0.00 -0.55 8.25 7.99 3mysB1 ILE 316 HA -0.09 0.08 0.40 -0.75 4.18 3.82 3mysB1 ILE 316 HB -0.28 0.02 0.03 -0.04 1.89 1.63 3mysB1 ILE 316 HG12 0.01 -0.06 -0.22 -0.04 1.49 1.18 3mysB1 ILE 316 HG13 -0.05 0.01 -0.06 -0.04 1.21 1.07 3mysB1 ILE 316 HG23 -0.04 -0.00 -0.24 -0.04 0.93 0.60 3mysB1 ILE 316 HD13 0.02 -0.02 -0.23 -0.04 0.88 0.62 3mysB1 LYS 317 H -0.58 0.57 -0.22 -0.55 8.42 7.64 3mysB1 LYS 317 HA -0.48 0.04 0.35 -0.75 4.32 3.48 3mysB1 LYS 317 HB2 -1.53 0.02 0.03 -0.04 1.87 0.34 3mysB1 LYS 317 HB3 -0.70 0.03 0.06 -0.04 1.79 1.15 3mysB1 LYS 317 HG2 -0.69 -0.03 -0.06 -0.04 1.46 0.64 3mysB1 LYS 317 HG3 -0.56 0.05 -0.11 -0.04 1.46 0.79 3mysB1 LYS 317 HD2 -0.45 -0.01 -0.01 -0.04 1.69 1.17 3mysB1 LYS 317 HD3 -0.67 -0.03 -0.05 -0.04 1.68 0.89 3mysB1 LYS 317 HE2 0.25 0.00 -0.02 -0.04 2.99 3.19 3mysB1 LYS 317 HE3 -0.04 0.04 -0.03 -0.04 2.99 2.91 3mysB1 THR 318 H -0.25 0.52 -0.10 -0.55 8.28 7.89 3mysB1 THR 318 HA -0.31 0.03 0.33 -0.75 4.39 3.69 3mysB1 THR 318 HB 0.05 0.07 0.11 -0.04 4.32 4.51 3mysB1 THR 318 HG23 -0.17 -0.01 -0.09 -0.04 1.22 0.90 3mysB1 PHE 319 H -0.01 0.36 -0.48 -0.55 8.34 7.66 3mysB1 PHE 319 HA -0.18 -0.01 0.15 -0.75 4.62 3.83 3mysB1 PHE 319 HB2 -0.15 0.19 0.14 -0.04 3.15 3.29 3mysB1 PHE 319 HB3 -0.12 0.07 0.04 -0.04 3.06 3.01 3mysB1 PHE 319 HD2 -0.11 0.04 -0.03 -0.04 7.28 7.14 3mysB1 PHE 319 HE2 -0.08 -0.01 0.02 -0.04 7.38 7.27 3mysB1 PHE 319 HZ -0.07 -0.06 -0.01 -0.04 7.32 7.15 3mysB1 GLU 320 H -0.11 0.42 -0.28 -0.55 8.60 8.08 3mysB1 GLU 320 HA -0.07 0.10 0.62 -0.75 4.29 4.19 3mysB1 GLU 320 HB2 -0.05 -0.08 0.14 -0.04 2.09 2.06 3mysB1 GLU 320 HB3 -0.02 -0.03 0.09 -0.04 1.99 1.98 3mysB1 GLU 320 HG2 -0.18 0.22 0.20 -0.04 2.34 2.54 3mysB1 GLU 320 HG3 -0.13 0.01 -0.11 -0.04 2.34 2.07 3mysB1 LEU 321 H -0.24 0.30 -0.30 -0.55 8.37 7.58 3mysB1 LEU 321 HA -0.10 0.10 0.76 -0.75 4.35 4.35 3mysB1 LEU 321 HB2 -0.27 0.22 0.08 -0.04 1.64 1.63 3mysB1 LEU 321 HB3 -0.23 -0.04 -0.06 -0.04 1.64 1.27 3mysB1 LEU 321 HG 0.01 -0.04 0.05 -0.04 1.64 1.61 3mysB1 LEU 321 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.76 3mysB1 LEU 321 HD23 -0.23 -0.01 -0.05 -0.04 0.89 0.56 3mysB1 CYS 322 H -0.37 0.26 -0.02 -0.55 8.50 7.82 3mysB1 CYS 322 HA -0.28 0.07 0.59 -0.75 4.58 4.21 3mysB1 CYS 322 HB2 -0.45 -0.16 0.07 -0.04 2.97 2.39 3mysB1 CYS 322 HB3 -1.04 0.09 0.05 -0.04 2.97 2.03 3mysB1 SER 323 H 0.09 0.05 0.15 -0.55 8.46 8.21 3mysB1 SER 323 HA -0.05 0.18 0.53 -0.75 4.49 4.39 3mysB1 SER 323 HB2 -0.01 -0.04 0.17 -0.04 3.95 4.03 3mysB1 SER 323 HB3 0.03 0.10 0.15 -0.04 3.93 4.17 3mysB1 GLU 324 H -0.05 0.16 0.18 -0.55 8.60 8.34 3mysB1 GLU 324 HA -0.12 0.13 0.50 -0.75 4.29 4.05 3mysB1 GLU 324 HB2 -0.04 0.00 0.17 -0.04 2.09 2.19 3mysB1 GLU 324 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.90 3mysB1 GLU 324 HG2 -0.05 0.02 0.09 -0.04 2.34 2.36 3mysB1 GLU 324 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 3mysB1 PRO 325 HA -0.02 0.11 0.58 -0.51 4.44 4.60 3mysB1 PRO 325 HB2 -0.00 0.04 -0.04 -0.04 2.28 2.23 3mysB1 PRO 325 HB3 -0.01 0.07 0.07 -0.04 2.02 2.10 3mysB1 PRO 325 HG2 -0.01 0.07 0.05 -0.04 2.03 2.11 3mysB1 PRO 325 HG3 -0.01 0.07 0.05 -0.04 2.03 2.09 3mysB1 PRO 325 HD2 -0.02 0.04 0.07 -0.04 3.68 3.73 3mysB1 PRO 325 HD3 -0.02 0.10 0.15 -0.04 3.65 3.83 3mysB1 ASP 326 H -0.02 0.12 -0.44 -0.55 8.40 7.52 3mysB1 ASP 326 HA 0.01 0.08 0.39 -0.75 4.63 4.35 3mysB1 ASP 326 HB2 0.02 0.01 0.05 -0.04 2.71 2.74 3mysB1 ASP 326 HB3 0.02 0.06 -0.05 -0.04 2.70 2.69 3mysB1 LYS 327 H -0.14 0.38 -0.23 -0.55 8.42 7.88 3mysB1 LYS 327 HA -0.18 0.06 0.44 -0.75 4.32 3.89 3mysB1 LYS 327 HB2 -0.17 0.14 0.22 -0.04 1.87 2.01 3mysB1 LYS 327 HB3 -0.15 -0.05 0.02 -0.04 1.79 1.57 3mysB1 LYS 327 HG2 -1.52 -0.02 0.05 -0.04 1.46 -0.08 3mysB1 LYS 327 HG3 -0.52 0.15 -0.04 -0.04 1.46 1.01 3mysB1 LYS 327 HD2 -0.27 -0.09 -0.00 -0.04 1.69 1.29 3mysB1 LYS 327 HD3 -0.44 -0.07 0.02 -0.04 1.68 1.14 3mysB1 LYS 327 HE2 -0.84 0.23 0.08 -0.04 2.99 2.41 3mysB1 LYS 327 HE3 -0.36 0.13 -0.07 -0.04 2.99 2.65 3mysB1 ILE 328 H -0.04 0.41 -0.09 -0.55 8.25 7.99 3mysB1 ILE 328 HA 0.02 0.00 0.32 -0.75 4.18 3.76 3mysB1 ILE 328 HB -0.01 0.08 0.16 -0.04 1.89 2.08 3mysB1 ILE 328 HG12 0.00 -0.01 0.05 -0.04 1.49 1.49 3mysB1 ILE 328 HG13 -0.00 -0.03 0.06 -0.04 1.21 1.19 3mysB1 ILE 328 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.81 3mysB1 ILE 328 HD13 -0.01 0.00 0.01 -0.04 0.88 0.85 3mysB1 LYS 329 H -0.01 0.39 -0.39 -0.55 8.42 7.86 3mysB1 LYS 329 HA 0.00 0.00 0.42 -0.75 4.32 3.99 3mysB1 LYS 329 HB2 0.00 0.01 0.07 -0.04 1.87 1.91 3mysB1 LYS 329 HB3 0.01 0.16 0.07 -0.04 1.79 1.98 3mysB1 LYS 329 HG2 0.01 0.02 -0.13 -0.04 1.46 1.31 3mysB1 LYS 329 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 3mysB1 LYS 329 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 3mysB1 LYS 329 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 3mysB1 LYS 329 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 3mysB1 LYS 329 HE3 0.01 0.04 -0.04 -0.04 2.99 2.95 3mysB1 ILE 330 H 0.02 0.54 -0.32 -0.55 8.25 7.95 3mysB1 ILE 330 HA 0.04 0.01 0.52 -0.75 4.18 4.00 3mysB1 ILE 330 HB 0.12 0.22 0.29 -0.04 1.89 2.47 3mysB1 ILE 330 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 3mysB1 VAL 331 H 0.06 0.45 0.08 -0.55 8.24 8.28 3mysB1 VAL 331 HA -0.03 -0.02 0.43 -0.75 4.13 3.76 3mysB1 VAL 331 HB 0.02 0.15 0.17 -0.04 2.12 2.41 3mysB1 VAL 331 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.85 3mysB1 VAL 331 HG23 0.05 0.02 -0.00 -0.04 0.95 0.98 3mysB1 LYS 332 H 0.01 0.44 -0.26 -0.55 8.42 8.05 3mysB1 LYS 332 HA 0.00 0.05 0.35 -0.75 4.32 3.97 3mysB1 LYS 332 HB2 0.00 -0.06 0.06 -0.04 1.87 1.83 3mysB1 LYS 332 HB3 0.01 0.07 0.09 -0.04 1.79 1.92 3mysB1 LYS 332 HG2 -0.00 0.03 -0.25 -0.04 1.46 1.19 3mysB1 LYS 332 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 3mysB1 ASN 333 H 0.03 0.33 -0.40 -0.55 8.53 7.95 3mysB1 ASN 333 HA -0.00 0.13 0.90 -0.75 4.76 5.03 3mysB1 ASN 333 HB2 0.02 0.21 0.15 -0.04 2.88 3.21 3mysB1 ASN 333 HB3 -0.01 -0.04 0.07 -0.04 2.79 2.77 3mysB1 ASN 333 HD21 -0.00 -0.12 -0.05 -0.04 7.03 6.82 3mysB1 ASN 333 HD22 0.01 0.31 0.02 -0.04 7.74 8.04 3mysB1 TYR 334 H 0.12 0.69 0.15 -0.55 8.29 8.70 3mysB1 TYR 334 HA -0.04 -0.07 0.58 -0.75 4.56 4.27 3mysB1 TYR 334 HB2 -0.04 0.02 0.10 -0.04 3.06 3.10 3mysB1 TYR 334 HB3 -0.07 -0.02 0.04 -0.04 2.98 2.89 3mysB1 TYR 334 HD2 -0.03 0.00 -0.11 -0.04 7.15 6.96 3mysB1 TYR 334 HE2 0.14 0.00 -0.15 -0.04 6.85 6.80 3mysB1 GLY 335 H -0.40 0.11 0.23 -0.55 8.43 7.82 3mysB1 GLY 335 HA2 -0.18 0.01 0.29 -0.51 4.01 3.62 3mysB1 GLY 335 HA3 -0.03 0.18 0.65 -0.51 4.01 4.30 3mysB1 LYS 336 H -0.12 0.07 0.09 -0.55 8.42 7.91 3mysB1 LYS 336 HA -0.04 0.22 1.01 -0.75 4.32 4.75 3mysB1 LYS 336 HB2 -0.05 0.15 0.06 -0.04 1.87 1.99 3mysB1 LYS 336 HB3 -0.03 -0.24 0.06 -0.04 1.79 1.54 3mysB1 LYS 336 HG2 -0.02 -0.08 0.00 -0.04 1.46 1.32 3mysB1 LYS 336 HG3 -0.03 0.16 -0.43 -0.04 1.46 1.12 3mysB1 LYS 336 HD2 -0.02 0.10 -0.07 -0.04 1.69 1.66 3mysB1 LYS 336 HD3 -0.02 -0.16 0.02 -0.04 1.68 1.49 3mysB1 LYS 336 HE2 -0.01 -0.11 -0.02 -0.04 2.99 2.81 3mysB1 LYS 336 HE3 -0.01 0.12 -0.11 -0.04 2.99 2.95 3mysB1 ASN 337 H -0.03 0.15 0.22 -0.55 8.53 8.32 3mysB1 ASN 337 HA -0.04 0.14 0.48 -0.75 4.76 4.59 3mysB1 ASN 337 HB2 -0.02 -0.06 0.09 -0.04 2.88 2.86 3mysB1 ASN 337 HB3 -0.02 -0.02 0.09 -0.04 2.79 2.81 3mysB1 ASN 337 HD21 -0.01 0.08 0.03 -0.04 7.03 7.10 3mysB1 ASN 337 HD22 -0.01 -0.07 0.04 -0.04 7.74 7.66 3mysB1 ASN 338 H -0.03 0.05 -0.05 -0.55 8.53 7.96 3mysB1 ASN 338 HA -0.02 0.06 0.58 -0.75 4.76 4.63 3mysB1 ASN 338 HB2 -0.02 0.09 0.14 -0.04 2.88 3.05 3mysB1 ASN 338 HB3 -0.02 0.05 0.12 -0.04 2.79 2.89 3mysB1 ASN 338 HD21 -0.01 0.03 0.07 -0.04 7.03 7.07 3mysB1 ASN 338 HD22 -0.01 0.08 0.13 -0.04 7.74 7.90 3mysB1 LEU 339 H -0.02 0.18 0.24 -0.55 8.37 8.22 3mysB1 LEU 339 HA -0.03 0.15 0.47 -0.75 4.35 4.18 3mysB1 LEU 339 HB2 -0.01 -0.01 0.18 -0.04 1.64 1.75 3mysB1 LEU 339 HB3 -0.02 0.00 0.03 -0.04 1.64 1.62 3mysB1 LEU 339 HG -0.02 0.02 0.10 -0.04 1.64 1.70 3mysB1 LEU 339 HD13 -0.01 0.05 0.11 -0.04 0.93 1.03 3mysB1 LEU 339 HD23 -0.01 0.00 0.05 -0.04 0.89 0.89 3mysB1 ALA 340 H -0.02 0.10 -0.12 -0.55 8.40 7.82 3mysB1 ALA 340 HA -0.02 0.09 0.47 -0.75 4.34 4.14 3mysB1 ALA 340 HB3 -0.01 0.03 0.06 -0.04 1.41 1.44 3mysB1 CYS 341 H -0.03 0.15 -0.39 -0.55 8.50 7.69 3mysB1 CYS 341 HA -0.03 0.09 0.56 -0.75 4.58 4.45 3mysB1 CYS 341 HB2 -0.04 0.17 0.10 -0.04 2.97 3.16 3mysB1 CYS 341 HB3 -0.03 0.26 0.16 -0.04 2.97 3.31 3mysB1 VAL 342 H -0.05 0.29 -0.08 -0.55 8.24 7.85 3mysB1 VAL 342 HA -0.09 0.07 0.47 -0.75 4.13 3.82 3mysB1 VAL 342 HB -0.08 -0.07 0.08 -0.04 2.12 2.01 3mysB1 VAL 342 HG13 -0.09 0.05 0.01 -0.04 0.97 0.90 3mysB1 VAL 342 HG23 -0.04 0.00 0.08 -0.04 0.95 0.95 3mysB1 LYS 343 H -0.04 0.59 -0.06 -0.55 8.42 8.35 3mysB1 LYS 343 HA -0.03 -0.02 0.45 -0.75 4.32 3.97 3mysB1 LYS 343 HB2 -0.02 0.11 0.16 -0.04 1.87 2.08 3mysB1 LYS 343 HB3 -0.02 -0.01 -0.04 -0.04 1.79 1.69 3mysB1 VAL 344 H -0.03 0.37 -0.41 -0.55 8.24 7.62 3mysB1 VAL 344 HA -0.02 -0.02 0.31 -0.75 4.13 3.64 3mysB1 VAL 344 HB -0.03 0.20 0.16 -0.04 2.12 2.42 3mysB1 VAL 344 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 3mysB1 VAL 344 HG23 -0.02 0.09 0.10 -0.04 0.95 1.09 3mysB1 ILE 345 H -0.08 0.43 -0.16 -0.55 8.25 7.89 3mysB1 ILE 345 HA -0.19 0.03 0.43 -0.75 4.18 3.70 3mysB1 ILE 345 HB -0.16 0.11 0.18 -0.04 1.89 1.98 3mysB1 ILE 345 HG12 -0.04 0.25 0.01 -0.04 1.49 1.67 3mysB1 ILE 345 HG13 0.04 -0.06 -0.03 -0.04 1.21 1.12 3mysB1 ILE 345 HG23 -0.43 -0.03 -0.09 -0.04 0.93 0.33 3mysB1 ILE 345 HD13 0.07 -0.01 -0.03 -0.04 0.88 0.86 3mysB1 ASP 346 H -0.12 0.79 0.04 -0.55 8.40 8.57 3mysB1 ASP 346 HA -0.05 -0.02 0.40 -0.75 4.63 4.21 3mysB1 ASP 346 HB2 -0.04 0.03 0.08 -0.04 2.71 2.73 3mysB1 ASP 346 HB3 -0.02 0.03 0.21 -0.04 2.70 2.88 3mysB1 SER 347 H -0.02 1.01 0.03 -0.55 8.46 8.94 3mysB1 SER 347 HA 0.04 -0.03 0.49 -0.75 4.49 4.24 3mysB1 SER 347 HB2 -0.00 0.16 0.12 -0.04 3.95 4.19 3mysB1 SER 347 HB3 0.01 -0.06 0.02 -0.04 3.93 3.86 3mysB1 LEU 348 H -0.03 0.55 -0.28 -0.55 8.37 8.06 3mysB1 LEU 348 HA 0.11 -0.03 0.52 -0.75 4.35 4.19 3mysB1 LEU 348 HB2 -0.07 0.19 0.22 -0.04 1.64 1.95 3mysB1 LEU 348 HB3 0.09 -0.06 -0.00 -0.04 1.64 1.62 3mysB1 LEU 348 HG 0.05 -0.03 0.02 -0.04 1.64 1.64 3mysB1 LEU 348 HD13 0.00 0.01 -0.12 -0.04 0.93 0.78 3mysB1 LEU 348 HD23 0.21 -0.03 0.01 -0.04 0.89 1.04 3mysB1 TYR 349 H 0.07 0.50 -0.23 -0.55 8.29 8.08 3mysB1 TYR 349 HA 0.15 0.04 0.50 -0.75 4.56 4.50 3mysB1 TYR 349 HB2 0.15 0.21 0.19 -0.04 3.06 3.57 3mysB1 TYR 349 HB3 0.38 -0.16 0.02 -0.04 2.98 3.19 3mysB1 TYR 349 HD2 -0.04 0.01 -0.08 -0.04 7.15 6.99 3mysB1 TYR 349 HE2 -0.02 0.01 -0.15 -0.04 6.85 6.65 3mysB1 GLU 350 H 0.21 0.52 -0.03 -0.55 8.60 8.76 3mysB1 GLU 350 HA 0.12 -0.06 0.56 -0.75 4.29 4.16 3mysB1 GLU 350 HB2 0.12 0.01 0.14 -0.04 2.09 2.32 3mysB1 GLU 350 HB3 0.08 0.14 0.26 -0.04 1.99 2.43 3mysB1 GLN 351 H 0.07 0.90 0.08 -0.55 8.47 8.97 3mysB1 GLN 351 HA -0.06 -0.02 0.34 -0.75 4.36 3.87 3mysB1 GLN 351 HB2 -0.04 0.08 0.14 -0.04 2.15 2.29 3mysB1 GLN 351 HB3 -0.09 0.06 0.15 -0.04 2.02 2.10 3mysB1 GLN 351 HG2 -0.35 0.01 -0.05 -0.04 2.40 1.97 3mysB1 GLN 351 HG3 -0.14 -0.04 0.04 -0.04 2.39 2.21 3mysB1 GLN 351 HE21 -0.32 -0.07 -0.01 -0.04 6.97 6.52 3mysB1 GLN 351 HE22 -0.72 0.02 -0.07 -0.04 7.69 6.88 3mysB1 TYR 352 H 0.21 0.48 -0.30 -0.55 8.29 8.13 3mysB1 TYR 352 HA 0.02 0.11 0.56 -0.75 4.56 4.49 3mysB1 TYR 352 HB2 0.03 0.11 0.09 -0.04 3.06 3.24 3mysB1 TYR 352 HB3 -0.07 -0.04 0.09 -0.04 2.98 2.92 3mysB1 TYR 352 HD2 -0.01 0.17 0.03 -0.04 7.15 7.30 3mysB1 TYR 352 HE2 -0.03 0.02 0.01 -0.04 6.85 6.81 3mysB1 LYS 353 H 0.09 0.56 -0.73 -0.55 8.42 7.79 3mysB1 LYS 353 HA 0.08 0.01 0.42 -0.75 4.32 4.08 3mysB1 ILE 354 H 0.14 0.61 0.08 -0.55 8.25 8.53 3mysB1 ILE 354 HA 0.08 0.13 0.33 -0.75 4.18 3.97 3mysB1 ILE 354 HB 0.31 0.02 0.11 -0.04 1.89 2.28 3mysB1 ILE 354 HG12 0.12 0.13 -0.02 -0.04 1.49 1.68 3mysB1 ILE 354 HG13 -0.16 -0.01 0.05 -0.04 1.21 1.05 3mysB1 ILE 354 HG23 0.18 -0.03 -0.10 -0.04 0.93 0.94 3mysB1 ILE 354 HD13 -0.28 -0.00 -0.05 -0.04 0.88 0.51 3mysB1 ARG 355 H -0.24 0.16 -0.07 -0.55 8.46 7.76 3mysB1 ARG 355 HA 0.14 0.03 0.42 -0.75 4.34 4.19 3mysB1 ARG 355 HB2 -0.10 0.01 0.05 -0.04 1.90 1.82 3mysB1 ARG 355 HB3 -0.02 0.03 0.02 -0.04 1.80 1.79 3mysB1 ARG 355 HG2 -1.28 0.01 0.05 -0.04 1.67 0.42 3mysB1 ARG 355 HG3 -0.85 -0.02 0.06 -0.04 1.67 0.82 3mysB1 ARG 355 HD2 -0.18 0.01 0.02 -0.04 3.22 3.03 3mysB1 ARG 355 HD3 -0.15 0.01 0.02 -0.04 3.22 3.06 3mysB1 LYS 356 H 0.10 0.28 -0.28 -0.55 8.42 7.96 3mysB1 LYS 356 HA 0.05 0.02 0.44 -0.75 4.32 4.07 3mysB1 HIS 357 H 0.36 0.39 -0.16 -0.55 8.41 8.45 3mysB1 HIS 357 HA 0.15 0.07 0.62 -0.75 4.63 4.73 3mysB1 HIS 357 HB2 0.14 0.14 0.17 -0.04 3.26 3.67 3mysB1 HIS 357 HB3 0.18 -0.08 0.01 -0.04 3.20 3.26 3mysB1 HIS 357 HD2 0.01 -0.05 -0.00 -0.04 6.97 6.88 3mysB1 HIS 357 HE1 0.06 0.04 -0.01 -0.04 7.75 7.80 3mysB1 TYR 358 H 0.47 0.48 -0.17 -0.55 8.29 8.52 3mysB1 TYR 358 HA 0.12 0.03 0.50 -0.75 4.56 4.45 3mysB1 TYR 358 HB2 0.41 -0.02 0.05 -0.04 3.06 3.46 3mysB1 TYR 358 HB3 0.09 0.18 0.22 -0.04 2.98 3.43 3mysB1 TYR 358 HD2 -0.72 0.01 -0.03 -0.04 7.15 6.36 3mysB1 TYR 358 HE2 -0.48 0.01 -0.09 -0.04 6.85 6.24 3mysB1 GLU 359 H 0.04 0.63 0.12 -0.55 8.60 8.85 3mysB1 GLU 359 HA -0.36 -0.01 0.42 -0.75 4.29 3.58 3mysB1 GLU 359 HB2 -0.04 0.03 0.13 -0.04 2.09 2.18 3mysB1 GLU 359 HB3 -0.03 0.09 0.15 -0.04 1.99 2.16 3mysB1 GLU 359 HG2 -0.07 -0.01 -0.16 -0.04 2.34 2.06 3mysB1 GLU 359 HG3 -0.07 -0.02 0.04 -0.04 2.34 2.25 3mysB1 SER 360 H -0.01 0.39 -0.56 -0.55 8.46 7.73 3mysB1 SER 360 HA -0.07 0.02 0.53 -0.75 4.49 4.23 3mysB1 SER 360 HB2 -0.05 -0.00 0.09 -0.04 3.95 3.95 3mysB1 SER 360 HB3 0.01 0.14 0.14 -0.04 3.93 4.18 3mysB1 TYR 361 H 0.05 0.48 -0.12 -0.55 8.29 8.15 3mysB1 TYR 361 HA -0.04 0.04 0.63 -0.75 4.56 4.43 3mysB1 TYR 361 HB2 0.08 0.03 0.13 -0.04 3.06 3.26 3mysB1 TYR 361 HB3 -0.44 0.09 0.25 -0.04 2.98 2.84 3mysB1 TYR 361 HD2 -0.21 0.04 -0.10 -0.04 7.15 6.84 3mysB1 TYR 361 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 3mysB1 GLU 362 H -0.39 0.65 -0.06 -0.55 8.60 8.26 3mysB1 GLU 362 HA -0.21 -0.01 0.25 -0.75 4.29 3.55 3mysB1 GLU 362 HB2 -1.03 0.01 0.02 -0.04 2.09 1.05 3mysB1 GLU 362 HB3 -0.41 0.13 0.13 -0.04 1.99 1.80 3mysB1 GLU 362 HG2 -0.07 -0.03 0.03 -0.04 2.34 2.22 3mysB1 GLU 362 HG3 -0.13 0.00 -0.01 -0.04 2.34 2.16 3mysB1 LYS 363 H -0.16 0.44 -0.14 -0.55 8.42 7.99 3mysB1 LYS 363 HA -0.07 0.01 0.50 -0.75 4.32 4.01 3mysB1 ALA 364 H -0.16 0.40 -0.27 -0.55 8.40 7.83 3mysB1 ALA 364 HA -0.10 0.01 0.40 -0.75 4.34 3.89 3mysB1 ALA 364 HB3 -0.12 0.02 0.15 -0.04 1.41 1.42 3mysB1 GLN 365 H -0.34 0.55 -0.21 -0.55 8.47 7.92 3mysB1 GLN 365 HA -0.19 0.04 0.43 -0.75 4.36 3.88 3mysB1 GLN 365 HB2 -0.89 0.02 0.03 -0.04 2.15 1.27 3mysB1 GLN 365 HB3 -0.23 0.05 0.06 -0.04 2.02 1.87 3mysB1 GLN 365 HG2 0.22 -0.03 -0.05 -0.04 2.40 2.50 3mysB1 GLN 365 HG3 -0.06 -0.03 -0.17 -0.04 2.39 2.10 3mysB1 GLN 365 HE21 0.12 -0.04 0.01 -0.04 6.97 7.02 3mysB1 GLN 365 HE22 0.11 0.24 0.09 -0.04 7.69 8.08 3mysB1 LYS 366 H -0.06 0.63 0.08 -0.55 8.42 8.53 3mysB1 LYS 366 HA -0.41 -0.01 0.51 -0.75 4.32 3.65 3mysB1 LYS 366 HB2 0.01 0.12 0.19 -0.04 1.87 2.15 3mysB1 LYS 366 HB3 -0.08 0.03 0.19 -0.04 1.79 1.89 3mysB1 LYS 366 HG2 -0.13 -0.02 -0.15 -0.04 1.46 1.12 3mysB1 LYS 366 HG3 -0.25 -0.06 0.03 -0.04 1.46 1.14 3mysB1 LYS 366 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 3mysB1 LYS 366 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 3mysB1 LYS 366 HE2 -0.08 -0.02 -0.04 -0.04 2.99 2.80 3mysB1 LYS 366 HE3 -0.13 -0.02 -0.08 -0.04 2.99 2.72 3mysB1 ALA 367 H -0.11 0.54 -0.18 -0.55 8.40 8.10 3mysB1 ALA 367 HA -0.09 -0.04 0.37 -0.75 4.34 3.82 3mysB1 ALA 367 HB3 -0.08 0.05 0.08 -0.04 1.41 1.42 3mysB1 LYS 368 H -0.12 0.34 -0.27 -0.55 8.42 7.82 3mysB1 LYS 368 HA -0.07 -0.01 0.40 -0.75 4.32 3.89 3mysB1 ILE 369 H -0.17 0.58 -0.23 -0.55 8.25 7.88 3mysB1 ILE 369 HA -0.14 -0.00 0.31 -0.75 4.18 3.60 3mysB1 LEU 370 H -0.17 0.67 0.11 -0.55 8.37 8.43 3mysB1 LEU 370 HA -0.12 -0.03 0.48 -0.75 4.35 3.92 3mysB1 LEU 370 HB2 -0.10 0.16 0.14 -0.04 1.64 1.80 3mysB1 LEU 370 HB3 -0.08 -0.03 -0.04 -0.04 1.64 1.44 3mysB1 LEU 370 HG -0.15 0.07 0.02 -0.04 1.64 1.54 3mysB1 LEU 370 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.74 3mysB1 LEU 370 HD23 -0.11 -0.02 0.01 -0.04 0.89 0.73 3mysB1 SER 371 H -0.09 0.51 -0.37 -0.55 8.46 7.97 3mysB1 SER 371 HA -0.06 -0.01 0.36 -0.75 4.49 4.02 3mysB1 SER 371 HB2 -0.05 -0.04 0.08 -0.04 3.95 3.90 3mysB1 SER 371 HB3 -0.06 0.24 0.15 -0.04 3.93 4.21 3mysB1 ALA 372 H -0.09 0.42 -0.13 -0.55 8.40 8.06 3mysB1 ALA 372 HA -0.07 0.08 0.56 -0.75 4.34 4.16 3mysB1 ALA 372 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 3mysB1 ILE 373 H -0.10 0.48 -0.17 -0.55 8.25 7.91 3mysB1 ILE 373 HA -0.09 0.02 0.49 -0.75 4.18 3.84 3mysB1 ILE 373 HB -0.10 0.21 0.19 -0.04 1.89 2.14 3mysB1 ILE 373 HG12 -0.10 -0.08 -0.01 -0.04 1.49 1.25 3mysB1 ILE 373 HG13 -0.12 0.07 -0.02 -0.04 1.21 1.10 3mysB1 ILE 373 HG23 -0.07 -0.03 -0.12 -0.04 0.93 0.67 3mysB1 ILE 373 HD13 -0.15 -0.03 -0.20 -0.04 0.88 0.47 3mysB1 ASN 374 H -0.08 0.48 -0.18 -0.55 8.53 8.21 3mysB1 ASN 374 HA -0.06 -0.02 0.45 -0.75 4.76 4.38 3mysB1 ASN 374 HB2 -0.05 0.17 0.13 -0.04 2.88 3.09 3mysB1 ASN 374 HB3 -0.04 -0.02 0.01 -0.04 2.79 2.70 3mysB1 ASN 374 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.87 3mysB1 ASN 374 HD22 -0.04 0.03 -0.06 -0.04 7.74 7.63 3mysB1 GLU 375 H -0.12 0.24 -0.51 -0.55 8.60 7.67 3mysB1 GLU 375 HA -0.34 0.09 0.68 -0.75 4.29 3.96 3mysB1 LEU 376 H -0.21 0.30 -0.65 -0.55 8.37 7.27 3mysB1 LEU 376 HA -0.16 0.11 0.58 -0.75 4.35 4.13 3mysB1 LEU 376 HB2 -0.08 0.54 0.22 -0.04 1.64 2.27 3mysB1 LEU 376 HB3 -0.03 -0.16 -0.10 -0.04 1.64 1.31 3mysB1 LEU 376 HG -0.08 0.08 0.03 -0.04 1.64 1.62 3mysB1 LEU 376 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.74 3mysB1 LEU 376 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.73 3mysB1 HIS 377 H -0.17 0.16 -0.09 -0.55 8.41 7.77 3mysB1 HIS 377 HA 0.01 0.01 0.26 -0.75 4.63 4.17 3mysB1 HIS 377 HB2 0.02 0.15 0.21 -0.04 3.26 3.61 3mysB1 HIS 377 HB3 0.01 -0.05 0.15 -0.04 3.20 3.26 3mysB1 HIS 377 HD2 0.01 0.01 -0.14 -0.04 6.97 6.80 3mysB1 HIS 377 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.69 3mysB1 HIS 378 H 0.10 0.13 -0.14 -0.55 8.41 7.95 3mysB1 HIS 378 HA 0.02 0.11 0.49 -0.75 4.63 4.49 3mysB1 HIS 378 HB2 0.00 0.23 -0.10 -0.04 3.26 3.36 3mysB1 HIS 378 HB3 -0.01 -0.07 0.02 -0.04 3.20 3.10 3mysB1 HIS 378 HD2 -0.02 0.03 0.06 -0.04 6.97 7.00 3mysB1 HIS 378 HE1 0.03 0.33 0.18 -0.04 7.75 8.25 3mysB1 GLU 379 H -0.09 0.24 0.10 -0.55 8.60 8.31 3mysB1 GLU 379 HA 0.07 0.06 0.19 -0.75 4.29 3.86 3mysB1 GLU 379 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 3mysB1 GLU 379 HB3 -0.03 0.03 0.10 -0.04 1.99 2.06 3mysB1 GLY 380 H 0.12 0.12 -0.09 -0.55 8.43 8.03 3mysB1 GLY 380 HA2 0.21 0.04 0.49 -0.51 4.01 4.24 3mysB1 GLY 380 HA3 0.32 0.52 0.34 -0.51 4.01 4.69 3mysB1 ILE 381 H 0.29 0.15 -0.10 -0.55 8.25 8.03 3mysB1 ILE 381 HA 0.00 0.05 0.29 -0.75 4.18 3.77 3mysB1 ILE 381 HB -0.22 0.05 0.06 -0.04 1.89 1.74 3mysB1 ILE 381 HG12 -0.21 0.02 -0.03 -0.04 1.49 1.23 3mysB1 ILE 381 HG13 -0.57 0.03 0.01 -0.04 1.21 0.64 3mysB1 ILE 381 HG23 -0.11 -0.00 -0.09 -0.04 0.93 0.69 3mysB1 ILE 381 HD13 -0.63 0.01 -0.01 -0.04 0.88 0.21 3mysB1 GLU 382 H 0.10 0.50 -0.15 -0.55 8.60 8.50 3mysB1 GLU 382 HA -0.02 -0.00 0.40 -0.75 4.29 3.91 3mysB1 GLU 382 HB2 0.07 0.03 0.04 -0.04 2.09 2.19 3mysB1 GLU 382 HB3 0.01 -0.02 -0.08 -0.04 1.99 1.87 3mysB1 GLU 382 HG2 -0.03 0.14 -0.00 -0.04 2.34 2.41 3mysB1 GLU 382 HG3 0.03 0.05 0.07 -0.04 2.34 2.45 3mysB1 TYR 383 H 0.14 0.50 -0.27 -0.55 8.29 8.10 3mysB1 TYR 383 HA -0.07 -0.00 0.40 -0.75 4.56 4.14 3mysB1 TYR 383 HB2 -0.08 0.02 0.14 -0.04 3.06 3.09 3mysB1 TYR 383 HB3 -0.18 0.19 0.18 -0.04 2.98 3.13 3mysB1 TYR 383 HD2 -0.46 0.03 -0.08 -0.04 7.15 6.60 3mysB1 TYR 383 HE2 -0.35 -0.01 -0.04 -0.04 6.85 6.41 3mysB1 VAL 384 H -0.01 0.44 -0.29 -0.55 8.24 7.82 3mysB1 VAL 384 HA -0.22 0.00 0.47 -0.75 4.13 3.62 3mysB1 VAL 384 HB -0.01 0.17 0.14 -0.04 2.12 2.38 3mysB1 VAL 384 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.75 3mysB1 VAL 384 HG23 0.01 0.03 -0.16 -0.04 0.95 0.78 3mysB1 LEU 385 H -0.07 0.66 0.04 -0.55 8.37 8.46 3mysB1 LEU 385 HA -0.08 -0.01 0.33 -0.75 4.35 3.84 3mysB1 LEU 385 HB2 -0.09 0.08 0.10 -0.04 1.64 1.69 3mysB1 LEU 385 HB3 -0.11 -0.03 -0.00 -0.04 1.64 1.45 3mysB1 LEU 385 HG -0.06 0.28 0.00 -0.04 1.64 1.82 3mysB1 LEU 385 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.74 3mysB1 LEU 385 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.73 3mysB1 LYS 386 H -0.13 0.54 -0.23 -0.55 8.42 8.05 3mysB1 LYS 386 HA -0.14 0.01 0.41 -0.75 4.32 3.84 3mysB1 LYS 386 HB2 -0.14 0.09 0.07 -0.04 1.87 1.85 3mysB1 LYS 386 HB3 -0.10 -0.04 -0.01 -0.04 1.79 1.60 3mysB1 LYS 386 HG2 -0.09 -0.06 0.01 -0.04 1.46 1.27 3mysB1 LYS 386 HG3 -0.09 0.14 0.07 -0.04 1.46 1.55 3mysB1 LYS 386 HD2 -0.03 0.01 -0.10 -0.04 1.69 1.54 3mysB1 LYS 386 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.53 3mysB1 LYS 386 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.86 3mysB1 LYS 386 HE3 -0.04 -0.01 -0.09 -0.04 2.99 2.81 3mysB1 TYR 387 H -0.22 0.49 -0.20 -0.55 8.29 7.81 3mysB1 TYR 387 HA -0.23 0.03 0.57 -0.75 4.56 4.17 3mysB1 TYR 387 HB2 -0.64 0.05 0.14 -0.04 3.06 2.58 3mysB1 TYR 387 HB3 -0.41 0.12 0.20 -0.04 2.98 2.86 3mysB1 TYR 387 HD2 -0.15 0.06 -0.05 -0.04 7.15 6.96 3mysB1 TYR 387 HE2 -0.05 -0.03 -0.06 -0.04 6.85 6.68 3mysB1 LEU 388 H -0.10 0.80 -0.10 -0.55 8.37 8.42 3mysB1 LEU 388 HA -0.23 -0.08 0.30 -0.75 4.35 3.58 3mysB1 LEU 388 HB2 -0.04 0.00 0.03 -0.04 1.64 1.59 3mysB1 LEU 388 HB3 -0.08 0.13 0.16 -0.04 1.64 1.81 3mysB1 LEU 388 HG -0.00 -0.01 -0.26 -0.04 1.64 1.32 3mysB1 LEU 388 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 3mysB1 LEU 388 HD23 0.15 0.01 -0.06 -0.04 0.89 0.95 3mysB1 LEU 389 H -0.18 0.85 -0.02 -0.55 8.37 8.47 3mysB1 LEU 389 HA -0.23 -0.03 0.34 -0.75 4.35 3.68 3mysB1 LEU 389 HB2 -0.23 0.05 0.10 -0.04 1.64 1.52 3mysB1 LEU 389 HB3 -0.20 0.12 0.11 -0.04 1.64 1.63 3mysB1 LEU 389 HG -0.25 0.01 -0.09 -0.04 1.64 1.26 3mysB1 LEU 389 HD13 -0.58 -0.02 0.06 -0.04 0.93 0.35 3mysB1 LEU 389 HD23 -0.28 -0.01 -0.02 -0.04 0.89 0.54 3mysB1 GLU 390 H -0.24 0.42 -0.47 -0.55 8.60 7.76 3mysB1 GLU 390 HA -0.16 0.04 0.42 -0.75 4.29 3.83 3mysB1 GLU 390 HB2 -0.24 0.14 0.16 -0.04 2.09 2.11 3mysB1 GLU 390 HB3 -0.14 -0.08 0.03 -0.04 1.99 1.76 3mysB1 GLU 390 HG2 -0.13 0.22 0.06 -0.04 2.34 2.46 3mysB1 GLU 390 HG3 -0.08 -0.06 0.02 -0.04 2.34 2.17 3mysB1 ILE 391 H -0.31 0.53 -0.26 -0.55 8.25 7.66 3mysB1 ILE 391 HA -0.18 0.12 0.44 -0.75 4.18 3.80 3mysB1 ILE 391 HB -0.65 0.18 0.01 -0.04 1.89 1.39 3mysB1 ILE 391 HG23 -0.36 -0.02 -0.13 -0.04 0.93 0.38 3mysB1 LEU 392 H -0.28 0.35 -0.21 -0.55 8.37 7.69 3mysB1 LEU 392 HA -0.06 -0.04 0.27 -0.75 4.35 3.77 3mysB1 LEU 392 HB2 -0.45 0.14 0.09 -0.04 1.64 1.38 3mysB1 LEU 392 HB3 -0.39 0.01 -0.07 -0.04 1.64 1.15 3mysB1 LEU 392 HG -0.01 0.05 -0.12 -0.04 1.64 1.52 3mysB1 LEU 392 HD13 0.26 0.00 -0.04 -0.04 0.93 1.11 3mysB1 LEU 392 HD23 0.26 -0.02 -0.03 -0.04 0.89 1.05 3mysB1 PHE 393 H -0.35 0.17 -0.16 -0.55 8.34 7.45 3mysB1 PHE 393 HA -0.01 0.13 0.33 -0.75 4.62 4.31 3mysB1 PHE 393 HB2 -0.08 0.03 0.02 -0.04 3.15 3.08 3mysB1 PHE 393 HB3 -0.08 0.02 0.09 -0.04 3.06 3.05 3mysB1 PHE 393 HD2 -0.25 0.04 -0.10 -0.04 7.28 6.92 3mysB1 PHE 393 HE2 -0.25 0.01 -0.03 -0.04 7.38 7.06 3mysB1 PHE 393 HZ -0.90 0.02 -0.05 -0.04 7.32 6.35 3mysB1 THR 394 H 0.03 0.11 -0.30 -0.55 8.28 7.58 3mysB1 THR 394 HA 0.09 0.21 0.93 -0.75 4.39 4.87 3mysB1 THR 394 HB 0.04 -0.01 0.05 -0.04 4.32 4.35 3mysB1 THR 394 HG23 0.07 -0.02 -0.09 -0.04 1.22 1.14 3mysB1 GLY 395 H -0.00 0.48 0.10 -0.55 8.43 8.46 3mysB1 GLY 395 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 3mysB1 GLY 395 HA3 0.03 0.18 0.74 -0.51 4.01 4.45 3mysB1 VAL 396 H 0.01 0.32 0.04 -0.55 8.24 8.06 3mysB1 VAL 396 HA 0.05 0.03 0.17 -0.75 4.13 3.63 3mysB1 VAL 396 HB 0.03 0.28 0.07 -0.04 2.12 2.47 3mysB1 VAL 396 HG13 0.07 -0.02 0.02 -0.04 0.97 1.00 3mysB1 VAL 396 HG23 0.04 0.00 -0.14 -0.04 0.95 0.82