============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 2 1.040 -11.114 6.286 19.438 -99.200 -91.000 TRP6 2 1.020 -10.906 5.306 17.289 -99.200 -91.000 TYR 10 0.840 -5.224 -8.404 8.286 -99.200 -91.000 TYR 15 0.840 -0.538 7.103 19.081 -99.200 -91.000 HIS 28 0.900 -2.248 18.411 -4.864 -99.200 -91.000 PHE 34 1.000 -6.577 15.450 16.305 -99.200 -91.000 PHE 39 1.000 2.859 10.439 22.753 -99.200 -91.000 PHE 51 1.000 3.942 10.478 18.524 -99.200 -91.000 PHE 54 1.000 8.245 12.063 23.915 -99.200 -91.000 HIS 56 0.900 13.879 15.296 22.327 -99.200 -91.000 HIS 64 0.900 22.930 16.895 15.323 -99.200 -91.000 PHE 82 1.000 4.618 19.482 4.529 -99.200 -91.000 HIS 88 0.900 17.076 24.189 16.499 -99.200 -91.000 PHE 91 1.000 19.678 26.943 9.513 -99.200 -91.000 TYR 93 0.840 26.373 19.626 12.135 -99.200 -91.000 HIS 96 0.900 21.837 28.650 1.954 -99.200 -91.000 PHE 99 1.000 11.803 22.425 4.599 -99.200 -91.000 PHE 110 1.000 3.538 20.973 10.673 -99.200 -91.000 PHE 113 1.000 3.784 19.496 16.404 -99.200 -91.000 PHE 114 1.000 7.767 21.262 12.639 -99.200 -91.000 HIS 116 0.900 14.429 24.588 18.451 -99.200 -91.000 PHE 117 1.000 7.064 28.228 11.387 -99.200 -91.000 HIS 118 0.900 7.595 32.301 14.737 -99.200 -91.000 PHE 126 1.000 14.375 27.503 6.018 -99.200 -91.000 HIS 128 0.900 9.222 27.944 1.098 -99.200 -91.000 TYR 140 0.840 21.732 21.319 -2.751 -99.200 -91.000 PHE 144 1.000 19.313 15.212 6.199 -99.200 -91.000 HIS 152 0.900 10.403 7.823 -12.738 -99.200 -91.000 PHE 167 1.000 18.924 10.788 -1.281 -99.200 -91.000 HIS 173 0.900 10.891 -1.182 12.615 -99.200 -91.000 HIS 178 0.900 10.867 -9.556 4.943 -99.200 -91.000 PHE 192 1.000 22.932 7.389 -4.033 -99.200 -91.000 PHE 198 1.000 19.510 6.090 9.288 -99.200 -91.000 TYR 210 0.840 14.621 7.237 9.915 -99.200 -91.000 TYR 212 0.840 25.286 7.733 5.816 -99.200 -91.000 PHE 215 1.000 27.574 9.918 -5.525 -99.200 -91.000 HIS 218 0.900 30.835 2.599 6.498 -99.200 -91.000 TYR 236 0.840 17.563 9.496 20.000 -99.200 -91.000 TYR 237 0.840 24.260 11.986 16.713 -99.200 -91.000 HIS 242 0.900 26.454 7.875 13.414 -99.200 -91.000 PHE 246 1.000 24.074 3.287 10.031 -99.200 -91.000 PHE 256 1.000 16.887 -5.880 4.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cmgA1 MET 1 HA -0.14 -0.10 0.23 -0.75 4.52 3.76 2cmgA1 MET 1 HB2 0.00 0.12 0.03 -0.04 2.15 2.27 2cmgA1 MET 1 HB3 -0.09 -0.04 -0.08 -0.04 2.03 1.78 2cmgA1 MET 1 HG2 -0.05 -0.02 0.04 -0.04 2.63 2.56 2cmgA1 MET 1 HG3 0.00 0.03 0.05 -0.04 2.56 2.60 2cmgA1 MET 1 HE3 0.04 0.01 -0.07 -0.04 2.10 2.04 2cmgA1 TRP 2 H -0.59 0.17 0.11 -0.55 7.97 7.12 2cmgA1 TRP 2 HA -0.06 0.22 0.79 -0.75 4.62 4.81 2cmgA1 TRP 2 HB2 -0.01 -0.07 -0.18 -0.04 3.23 2.94 2cmgA1 TRP 2 HB3 -0.01 0.03 -0.24 -0.04 3.23 2.97 2cmgA1 TRP 2 HD1 -0.01 0.08 -0.15 -0.04 7.22 7.10 2cmgA1 TRP 2 HE1 -0.01 0.02 -0.05 -0.04 10.20 10.13 2cmgA1 TRP 2 HE3 -0.01 -0.04 -0.57 -0.04 7.59 6.93 2cmgA1 TRP 2 HZ2 -0.01 0.02 -0.05 -0.04 7.44 7.36 2cmgA1 TRP 2 HZ3 -0.00 -0.05 -0.12 -0.04 7.13 6.92 2cmgA1 TRP 2 HH2 -0.00 0.01 -0.07 -0.04 7.19 7.09 2cmgA1 ILE 3 H 0.26 0.37 0.12 -0.55 8.25 8.45 2cmgA1 ILE 3 HA -0.05 0.13 0.79 -0.75 4.18 4.30 2cmgA1 ILE 3 HB -0.11 0.04 0.01 -0.04 1.89 1.78 2cmgA1 ILE 3 HG12 -0.09 0.14 0.03 -0.04 1.49 1.53 2cmgA1 ILE 3 HG13 0.09 -0.06 -0.01 -0.04 1.21 1.19 2cmgA1 ILE 3 HG23 -0.82 -0.00 -0.22 -0.04 0.93 -0.15 2cmgA1 ILE 3 HD13 -0.14 -0.01 -0.13 -0.04 0.88 0.55 2cmgA1 THR 4 H 0.22 0.15 0.13 -0.55 8.28 8.22 2cmgA1 THR 4 HA 0.27 0.31 1.03 -0.75 4.39 5.25 2cmgA1 THR 4 HB 0.50 -0.01 -0.03 -0.04 4.32 4.73 2cmgA1 THR 4 HG23 0.21 -0.00 -0.02 -0.04 1.22 1.37 2cmgA1 GLN 5 H 0.15 0.52 0.34 -0.55 8.47 8.94 2cmgA1 GLN 5 HA 0.08 0.16 0.83 -0.75 4.36 4.67 2cmgA1 GLN 5 HB2 0.22 -0.02 -0.14 -0.04 2.15 2.18 2cmgA1 GLN 5 HB3 0.21 -0.07 0.06 -0.04 2.02 2.18 2cmgA1 GLN 5 HG2 0.05 0.09 0.06 -0.04 2.40 2.56 2cmgA1 GLN 5 HG3 0.02 0.07 0.05 -0.04 2.39 2.49 2cmgA1 GLN 5 HE21 0.01 -0.05 0.03 -0.04 6.97 6.92 2cmgA1 GLN 5 HE22 0.01 0.13 0.04 -0.04 7.69 7.83 2cmgA1 GLU 6 H 0.04 0.19 0.15 -0.55 8.60 8.43 2cmgA1 GLU 6 HA 0.02 0.09 0.87 -0.75 4.29 4.52 2cmgA1 GLU 6 HB2 0.01 -0.03 0.03 -0.04 2.09 2.06 2cmgA1 GLU 6 HB3 0.00 0.01 0.08 -0.04 1.99 2.04 2cmgA1 GLU 6 HG2 -0.02 -0.03 -0.48 -0.04 2.34 1.78 2cmgA1 GLU 6 HG3 -0.03 0.21 -0.04 -0.04 2.34 2.44 2cmgA1 ILE 7 H 0.01 0.61 0.50 -0.55 8.25 8.82 2cmgA1 ILE 7 HA 0.01 0.10 0.81 -0.75 4.18 4.34 2cmgA1 ILE 7 HB 0.01 0.00 0.10 -0.04 1.89 1.97 2cmgA1 ILE 7 HG12 0.02 0.02 -0.15 -0.04 1.49 1.34 2cmgA1 ILE 7 HG13 0.01 -0.00 -0.13 -0.04 1.21 1.04 2cmgA1 ILE 7 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 2cmgA1 ILE 7 HD13 0.02 0.02 -0.18 -0.04 0.88 0.71 2cmgA1 THR 8 H -0.00 0.53 0.45 -0.55 8.28 8.71 2cmgA1 THR 8 HA -0.02 0.24 0.71 -0.75 4.39 4.57 2cmgA1 THR 8 HB 0.02 0.09 0.17 -0.04 4.32 4.57 2cmgA1 THR 8 HG23 0.04 0.04 -0.16 -0.04 1.22 1.10 2cmgA1 PRO 9 HA -0.20 0.12 0.50 -0.51 4.44 4.36 2cmgA1 PRO 9 HB2 -0.73 0.05 0.05 -0.04 2.28 1.61 2cmgA1 PRO 9 HB3 -0.26 0.04 0.11 -0.04 2.02 1.87 2cmgA1 PRO 9 HG2 -0.77 0.03 0.04 -0.04 2.03 1.29 2cmgA1 PRO 9 HG3 -0.25 0.07 0.07 -0.04 2.03 1.88 2cmgA1 PRO 9 HD2 -0.07 0.11 0.25 -0.04 3.68 3.93 2cmgA1 PRO 9 HD3 -0.11 0.17 0.15 -0.04 3.65 3.82 2cmgA1 TYR 10 H -0.10 0.03 -0.39 -0.55 8.29 7.27 2cmgA1 TYR 10 HA 0.00 0.23 0.81 -0.75 4.56 4.85 2cmgA1 TYR 10 HB2 0.00 -0.01 0.00 -0.04 3.06 3.02 2cmgA1 TYR 10 HB3 -0.00 0.03 0.15 -0.04 2.98 3.11 2cmgA1 TYR 10 HD2 0.00 0.03 -0.02 -0.04 7.15 7.12 2cmgA1 TYR 10 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 2cmgA1 LEU 11 H -0.00 0.38 -0.29 -0.55 8.37 7.91 2cmgA1 LEU 11 HA 0.03 0.18 0.77 -0.75 4.35 4.57 2cmgA1 LEU 11 HB2 0.05 0.12 -0.12 -0.04 1.64 1.64 2cmgA1 LEU 11 HB3 0.03 -0.16 0.09 -0.04 1.64 1.56 2cmgA1 LEU 11 HG 0.01 -0.07 -0.17 -0.04 1.64 1.37 2cmgA1 LEU 11 HD13 -0.00 0.03 0.03 -0.04 0.93 0.95 2cmgA1 LEU 11 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 2cmgA1 ARG 12 H -0.01 0.24 0.14 -0.55 8.46 8.28 2cmgA1 ARG 12 HA 0.01 0.17 1.09 -0.75 4.34 4.85 2cmgA1 ARG 12 HB2 -0.03 -0.01 -0.07 -0.04 1.90 1.75 2cmgA1 ARG 12 HB3 0.01 0.00 -0.02 -0.04 1.80 1.75 2cmgA1 ARG 12 HG2 0.02 0.01 -0.15 -0.04 1.67 1.50 2cmgA1 ARG 12 HG3 -0.00 -0.06 -0.37 -0.04 1.67 1.20 2cmgA1 ARG 12 HD2 -0.00 0.01 -0.12 -0.04 3.22 3.07 2cmgA1 ARG 12 HD3 0.04 -0.03 -0.12 -0.04 3.22 3.07 2cmgA1 LYS 13 H 0.04 0.68 0.39 -0.55 8.42 8.97 2cmgA1 LYS 13 HA -0.10 0.17 0.91 -0.75 4.32 4.54 2cmgA1 LYS 13 HB2 0.13 0.04 0.12 -0.04 1.87 2.12 2cmgA1 LYS 13 HB3 -0.21 0.00 -0.07 -0.04 1.79 1.47 2cmgA1 LYS 13 HG2 -0.09 0.04 0.00 -0.04 1.46 1.36 2cmgA1 LYS 13 HG3 -0.00 -0.02 -0.19 -0.04 1.46 1.20 2cmgA1 LYS 13 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.56 2cmgA1 LYS 13 HD3 -0.01 0.03 -0.05 -0.04 1.68 1.61 2cmgA1 LYS 13 HE2 0.11 -0.01 -0.15 -0.04 2.99 2.91 2cmgA1 LYS 13 HE3 0.06 -0.01 -0.14 -0.04 2.99 2.87 2cmgA1 GLU 14 H -0.21 0.24 0.12 -0.55 8.60 8.21 2cmgA1 GLU 14 HA 0.08 0.23 0.98 -0.75 4.29 4.82 2cmgA1 GLU 14 HB2 -0.25 0.01 0.08 -0.04 2.09 1.89 2cmgA1 GLU 14 HB3 -0.36 0.01 -0.07 -0.04 1.99 1.53 2cmgA1 GLU 14 HG2 -0.19 -0.10 -0.40 -0.04 2.34 1.60 2cmgA1 GLU 14 HG3 -0.37 0.04 -0.10 -0.04 2.34 1.87 2cmgA1 TYR 15 H 0.38 0.61 0.19 -0.55 8.29 8.92 2cmgA1 TYR 15 HA 0.09 0.16 0.99 -0.75 4.56 5.05 2cmgA1 TYR 15 HB2 0.12 0.00 0.15 -0.04 3.06 3.29 2cmgA1 TYR 15 HB3 0.19 0.02 -0.02 -0.04 2.98 3.12 2cmgA1 TYR 15 HD2 0.22 0.06 -0.11 -0.04 7.15 7.29 2cmgA1 TYR 15 HE2 -0.06 0.00 -0.11 -0.04 6.85 6.64 2cmgA1 THR 16 H 0.10 0.14 0.08 -0.55 8.28 8.05 2cmgA1 THR 16 HA 0.20 0.13 0.40 -0.75 4.39 4.36 2cmgA1 THR 16 HB 0.07 -0.10 0.07 -0.04 4.32 4.32 2cmgA1 THR 16 HG23 0.09 0.04 -0.05 -0.04 1.22 1.25 2cmgA1 ILE 17 H 0.09 0.84 0.43 -0.55 8.25 9.06 2cmgA1 ILE 17 HA 0.11 0.02 1.03 -0.75 4.18 4.59 2cmgA1 ILE 17 HB 0.09 -0.05 0.03 -0.04 1.89 1.93 2cmgA1 ILE 17 HG12 -0.39 -0.08 -0.24 -0.04 1.49 0.74 2cmgA1 ILE 17 HG13 -0.03 0.22 -0.09 -0.04 1.21 1.27 2cmgA1 ILE 17 HG23 0.02 0.05 -0.20 -0.04 0.93 0.76 2cmgA1 ILE 17 HD13 0.01 -0.03 -0.40 -0.04 0.88 0.43 2cmgA1 GLU 18 H 0.10 0.48 0.27 -0.55 8.60 8.91 2cmgA1 GLU 18 HA 0.06 0.11 0.50 -0.75 4.29 4.21 2cmgA1 GLU 18 HB2 0.08 -0.07 0.10 -0.04 2.09 2.16 2cmgA1 GLU 18 HB3 0.05 0.03 0.01 -0.04 1.99 2.04 2cmgA1 GLU 18 HG2 0.07 -0.12 -0.08 -0.04 2.34 2.17 2cmgA1 GLU 18 HG3 0.05 0.01 -0.10 -0.04 2.34 2.26 2cmgA1 ALA 19 H 0.14 0.15 0.19 -0.55 8.40 8.34 2cmgA1 ALA 19 HA 0.10 0.12 0.34 -0.75 4.34 4.15 2cmgA1 ALA 19 HB3 0.05 0.07 0.03 -0.04 1.41 1.51 2cmgA1 LYS 20 H 0.10 0.20 0.17 -0.55 8.42 8.33 2cmgA1 LYS 20 HA -0.06 0.12 0.88 -0.75 4.32 4.50 2cmgA1 LYS 20 HB2 0.18 -0.00 0.09 -0.04 1.87 2.10 2cmgA1 LYS 20 HB3 -0.04 0.02 0.09 -0.04 1.79 1.81 2cmgA1 LYS 20 HG2 -0.51 -0.07 0.13 -0.04 1.46 0.98 2cmgA1 LYS 20 HG3 -0.97 -0.02 0.03 -0.04 1.46 0.46 2cmgA1 LYS 20 HD2 -0.14 -0.02 -0.11 -0.04 1.69 1.37 2cmgA1 LYS 20 HD3 -0.26 0.05 -0.02 -0.04 1.68 1.40 2cmgA1 LYS 20 HE2 0.13 -0.01 -0.02 -0.04 2.99 3.06 2cmgA1 LYS 20 HE3 0.03 0.00 -0.01 -0.04 2.99 2.98 2cmgA1 LEU 21 H -0.29 0.98 0.56 -0.55 8.37 9.07 2cmgA1 LEU 21 HA -0.08 0.21 0.94 -0.75 4.35 4.67 2cmgA1 LEU 21 HB2 -0.12 -0.03 -0.11 -0.04 1.64 1.34 2cmgA1 LEU 21 HB3 -0.08 -0.01 0.02 -0.04 1.64 1.53 2cmgA1 LEU 21 HG 0.00 -0.05 -0.22 -0.04 1.64 1.33 2cmgA1 LEU 21 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 2cmgA1 LEU 21 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 2cmgA1 LEU 22 H -0.34 0.28 0.33 -0.55 8.37 8.09 2cmgA1 LEU 22 HA -0.17 0.15 0.60 -0.75 4.35 4.17 2cmgA1 LEU 22 HB2 -0.19 0.18 -0.31 -0.04 1.64 1.28 2cmgA1 LEU 22 HB3 -0.29 -0.15 -0.03 -0.04 1.64 1.13 2cmgA1 LEU 22 HG -0.24 -0.05 -0.08 -0.04 1.64 1.22 2cmgA1 LEU 22 HD13 -0.15 0.01 0.07 -0.04 0.93 0.82 2cmgA1 LEU 22 HD23 -0.28 -0.01 -0.02 -0.04 0.89 0.54 2cmgA1 ASP 23 H -0.17 0.22 0.05 -0.55 8.40 7.95 2cmgA1 ASP 23 HA -0.21 0.25 0.92 -0.75 4.63 4.84 2cmgA1 ASP 23 HB2 -0.17 0.02 -0.18 -0.04 2.71 2.35 2cmgA1 ASP 23 HB3 -0.12 -0.00 0.12 -0.04 2.70 2.66 2cmgA1 VAL 24 H -0.20 0.74 0.33 -0.55 8.24 8.56 2cmgA1 VAL 24 HA -0.11 0.18 0.96 -0.75 4.13 4.41 2cmgA1 VAL 24 HB -0.21 -0.06 0.11 -0.04 2.12 1.92 2cmgA1 VAL 24 HG13 -0.09 0.02 -0.18 -0.04 0.97 0.68 2cmgA1 VAL 24 HG23 -0.17 0.00 -0.04 -0.04 0.95 0.70 2cmgA1 ARG 25 H -0.07 0.28 0.19 -0.55 8.46 8.30 2cmgA1 ARG 25 HA -0.07 0.14 1.05 -0.75 4.34 4.71 2cmgA1 ARG 25 HB2 -0.05 -0.00 0.07 -0.04 1.90 1.88 2cmgA1 ARG 25 HB3 -0.05 0.13 0.09 -0.04 1.80 1.93 2cmgA1 ARG 25 HG2 -0.07 -0.01 -0.20 -0.04 1.67 1.35 2cmgA1 ARG 25 HG3 -0.08 -0.09 -0.57 -0.04 1.67 0.90 2cmgA1 ARG 25 HD2 -0.05 0.02 -0.07 -0.04 3.22 3.07 2cmgA1 ARG 25 HD3 -0.04 0.03 -0.06 -0.04 3.22 3.11 2cmgA1 SER 26 H -0.03 0.52 0.29 -0.55 8.46 8.70 2cmgA1 SER 26 HA -0.03 0.22 0.82 -0.75 4.49 4.74 2cmgA1 SER 26 HB2 -0.00 -0.06 0.18 -0.04 3.95 4.03 2cmgA1 SER 26 HB3 0.02 0.01 0.00 -0.04 3.93 3.91 2cmgA1 GLU 27 H -0.12 0.13 0.16 -0.55 8.60 8.23 2cmgA1 GLU 27 HA -0.13 0.16 0.41 -0.75 4.29 3.98 2cmgA1 GLU 27 HB2 -0.38 -0.06 0.14 -0.04 2.09 1.74 2cmgA1 GLU 27 HB3 -0.56 0.06 0.05 -0.04 1.99 1.50 2cmgA1 GLU 27 HG2 -0.13 0.03 0.05 -0.04 2.34 2.25 2cmgA1 GLU 27 HG3 -0.11 0.06 0.06 -0.04 2.34 2.30 2cmgA1 HIS 28 H -0.05 -0.13 -0.28 -0.55 8.41 7.41 2cmgA1 HIS 28 HA 0.02 0.32 0.95 -0.75 4.63 5.17 2cmgA1 HIS 28 HB2 0.06 -0.08 -0.04 -0.04 3.26 3.17 2cmgA1 HIS 28 HB3 0.05 0.04 0.11 -0.04 3.20 3.36 2cmgA1 HIS 28 HD2 0.04 -0.04 -0.06 -0.04 6.97 6.87 2cmgA1 HIS 28 HE1 0.02 0.03 -0.04 -0.04 7.75 7.71 2cmgA1 ASN 29 H 0.04 0.06 -0.05 -0.55 8.53 8.04 2cmgA1 ASN 29 HA 0.05 0.25 0.82 -0.75 4.76 5.12 2cmgA1 ASN 29 HB2 0.07 -0.14 -0.05 -0.04 2.88 2.72 2cmgA1 ASN 29 HB3 -0.03 0.03 -0.04 -0.04 2.79 2.71 2cmgA1 ASN 29 HD21 0.29 0.06 -0.16 -0.04 7.03 7.18 2cmgA1 ASN 29 HD22 0.24 -0.15 -0.18 -0.04 7.74 7.62 2cmgA1 ILE 30 H -0.04 0.21 0.17 -0.55 8.25 8.04 2cmgA1 ILE 30 HA -0.07 0.21 1.01 -0.75 4.18 4.58 2cmgA1 ILE 30 HB -0.03 0.10 -0.05 -0.04 1.89 1.87 2cmgA1 ILE 30 HG12 -0.04 0.02 -0.05 -0.04 1.49 1.38 2cmgA1 ILE 30 HG13 -0.06 -0.05 -0.20 -0.04 1.21 0.86 2cmgA1 ILE 30 HG23 -0.02 -0.05 0.09 -0.04 0.93 0.91 2cmgA1 ILE 30 HD13 -0.08 0.02 -0.12 -0.04 0.88 0.66 2cmgA1 LEU 31 H -0.15 0.97 0.38 -0.55 8.37 9.03 2cmgA1 LEU 31 HA -0.20 0.23 1.07 -0.75 4.35 4.69 2cmgA1 LEU 31 HB2 -0.32 -0.05 -0.10 -0.04 1.64 1.13 2cmgA1 LEU 31 HB3 -0.30 0.02 0.13 -0.04 1.64 1.44 2cmgA1 LEU 31 HG -0.50 -0.03 -0.38 -0.04 1.64 0.69 2cmgA1 LEU 31 HD13 -0.51 -0.01 -0.15 -0.04 0.93 0.23 2cmgA1 LEU 31 HD23 -0.97 -0.00 -0.12 -0.04 0.89 -0.24 2cmgA1 GLU 32 H -0.22 0.40 0.24 -0.55 8.60 8.47 2cmgA1 GLU 32 HA -0.34 0.31 0.95 -0.75 4.29 4.45 2cmgA1 GLU 32 HB2 -0.13 -0.04 0.13 -0.04 2.09 2.01 2cmgA1 GLU 32 HB3 -0.57 0.06 0.16 -0.04 1.99 1.60 2cmgA1 GLU 32 HG2 -0.17 0.03 0.03 -0.04 2.34 2.19 2cmgA1 GLU 32 HG3 -0.11 -0.09 -0.33 -0.04 2.34 1.77 2cmgA1 ILE 33 H -0.51 0.41 0.38 -0.55 8.25 7.98 2cmgA1 ILE 33 HA -0.30 0.28 1.23 -0.75 4.18 4.63 2cmgA1 ILE 33 HB -0.27 -0.05 0.02 -0.04 1.89 1.56 2cmgA1 ILE 33 HG12 -0.54 -0.00 -0.12 -0.04 1.49 0.78 2cmgA1 ILE 33 HG13 -0.44 -0.12 -0.44 -0.04 1.21 0.17 2cmgA1 ILE 33 HG23 -0.11 0.02 -0.09 -0.04 0.93 0.71 2cmgA1 ILE 33 HD13 -0.40 0.02 -0.09 -0.04 0.88 0.36 2cmgA1 PHE 34 H 0.09 0.60 0.42 -0.55 8.34 8.90 2cmgA1 PHE 34 HA -0.01 0.18 1.21 -0.75 4.62 5.24 2cmgA1 PHE 34 HB2 0.04 -0.05 0.03 -0.04 3.15 3.13 2cmgA1 PHE 34 HB3 0.03 0.09 0.06 -0.04 3.06 3.20 2cmgA1 PHE 34 HD2 -0.03 0.04 -0.24 -0.04 7.28 7.01 2cmgA1 PHE 34 HE2 -0.06 0.00 -0.09 -0.04 7.38 7.19 2cmgA1 PHE 34 HZ -0.07 0.02 -0.06 -0.04 7.32 7.17 2cmgA1 LYS 35 H 0.18 0.53 0.35 -0.55 8.42 8.93 2cmgA1 LYS 35 HA 0.13 0.23 0.79 -0.75 4.32 4.72 2cmgA1 LYS 35 HB2 0.07 0.05 0.09 -0.04 1.87 2.05 2cmgA1 LYS 35 HB3 0.10 -0.14 0.20 -0.04 1.79 1.90 2cmgA1 LYS 35 HG2 0.08 -0.11 -0.23 -0.04 1.46 1.16 2cmgA1 LYS 35 HG3 0.07 0.14 0.08 -0.04 1.46 1.71 2cmgA1 LYS 35 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.64 2cmgA1 LYS 35 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 2cmgA1 LYS 35 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 2cmgA1 LYS 35 HE3 0.04 0.03 -0.01 -0.04 2.99 3.01 2cmgA1 SER 36 H 0.15 0.94 0.08 -0.55 8.46 9.08 2cmgA1 SER 36 HA 0.14 0.20 1.11 -0.75 4.49 5.19 2cmgA1 SER 36 HB2 0.29 0.15 -0.25 -0.04 3.95 4.10 2cmgA1 SER 36 HB3 0.30 -0.05 -0.42 -0.04 3.93 3.72 2cmgA1 LYS 37 H 0.07 0.27 0.11 -0.55 8.42 8.31 2cmgA1 LYS 37 HA 0.02 0.11 0.36 -0.75 4.32 4.05 2cmgA1 LYS 37 HB2 0.03 0.00 0.10 -0.04 1.87 1.96 2cmgA1 LYS 37 HB3 -0.01 0.05 -0.05 -0.04 1.79 1.73 2cmgA1 LYS 37 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 2cmgA1 LYS 37 HG3 -0.00 0.03 0.09 -0.04 1.46 1.53 2cmgA1 LYS 37 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2cmgA1 LYS 37 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 2cmgA1 LYS 37 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2cmgA1 LYS 37 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2cmgA1 ASP 38 H -0.04 -0.09 -0.51 -0.55 8.40 7.22 2cmgA1 ASP 38 HA -0.25 0.28 0.88 -0.75 4.63 4.80 2cmgA1 ASP 38 HB2 -0.39 -0.05 0.03 -0.04 2.71 2.26 2cmgA1 ASP 38 HB3 -1.73 0.03 -0.12 -0.04 2.70 0.83 2cmgA1 PHE 39 H 0.06 -0.01 -0.12 -0.55 8.34 7.71 2cmgA1 PHE 39 HA 0.28 0.32 0.95 -0.75 4.62 5.42 2cmgA1 PHE 39 HB2 0.25 0.04 -0.03 -0.04 3.15 3.37 2cmgA1 PHE 39 HB3 0.35 -0.13 0.15 -0.04 3.06 3.39 2cmgA1 PHE 39 HD2 -0.00 0.00 -0.10 -0.04 7.28 7.14 2cmgA1 PHE 39 HE2 -0.21 0.04 -0.08 -0.04 7.38 7.08 2cmgA1 PHE 39 HZ -0.21 0.04 -0.07 -0.04 7.32 7.03 2cmgA1 GLY 40 H 0.11 0.44 -0.17 -0.55 8.43 8.27 2cmgA1 GLY 40 HA2 0.09 0.09 0.41 -0.51 4.01 4.09 2cmgA1 GLY 40 HA3 0.11 0.09 0.59 -0.51 4.01 4.29 2cmgA1 GLU 41 H 0.28 0.72 0.12 -0.55 8.60 9.17 2cmgA1 GLU 41 HA 0.23 0.24 0.90 -0.75 4.29 4.90 2cmgA1 GLU 41 HB2 0.34 -0.08 0.04 -0.04 2.09 2.35 2cmgA1 GLU 41 HB3 0.27 0.02 0.04 -0.04 1.99 2.28 2cmgA1 GLU 41 HG2 0.12 0.04 -0.01 -0.04 2.34 2.45 2cmgA1 GLU 41 HG3 0.13 -0.05 -0.46 -0.04 2.34 1.92 2cmgA1 ILE 42 H 0.25 0.52 0.31 -0.55 8.25 8.78 2cmgA1 ILE 42 HA 0.27 0.35 1.13 -0.75 4.18 5.17 2cmgA1 ILE 42 HB 0.19 -0.02 0.02 -0.04 1.89 2.04 2cmgA1 ILE 42 HG12 0.35 -0.05 -0.22 -0.04 1.49 1.53 2cmgA1 ILE 42 HG13 0.28 0.05 -0.11 -0.04 1.21 1.39 2cmgA1 ILE 42 HG23 -0.08 0.02 -0.10 -0.04 0.93 0.72 2cmgA1 ILE 42 HD13 0.70 0.04 -0.40 -0.04 0.88 1.18 2cmgA1 ALA 43 H -0.10 0.54 0.38 -0.55 8.40 8.67 2cmgA1 ALA 43 HA -0.25 0.26 1.11 -0.75 4.34 4.70 2cmgA1 ALA 43 HB3 -0.71 -0.02 0.05 -0.04 1.41 0.69 2cmgA1 MET 44 H -0.08 0.63 0.29 -0.55 8.47 8.76 2cmgA1 MET 44 HA -0.08 0.34 0.93 -0.75 4.52 4.95 2cmgA1 MET 44 HB2 0.06 0.01 -0.06 -0.04 2.15 2.12 2cmgA1 MET 44 HB3 0.13 -0.01 0.21 -0.04 2.03 2.32 2cmgA1 MET 44 HG2 0.01 -0.13 -0.11 -0.04 2.63 2.36 2cmgA1 MET 44 HG3 -0.02 0.03 -0.21 -0.04 2.56 2.32 2cmgA1 MET 44 HE3 0.07 -0.01 0.00 -0.04 2.10 2.11 2cmgA1 LEU 45 H -0.08 0.66 0.15 -0.55 8.37 8.56 2cmgA1 LEU 45 HA -0.11 0.30 0.98 -0.75 4.35 4.76 2cmgA1 LEU 45 HB2 -0.04 -0.05 -0.00 -0.04 1.64 1.50 2cmgA1 LEU 45 HB3 -0.02 0.06 0.17 -0.04 1.64 1.81 2cmgA1 LEU 45 HG -0.07 0.04 -0.18 -0.04 1.64 1.38 2cmgA1 LEU 45 HD13 -0.31 0.01 -0.13 -0.04 0.93 0.45 2cmgA1 LEU 45 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.72 2cmgA1 ASN 46 H -0.05 0.52 0.30 -0.55 8.53 8.76 2cmgA1 ASN 46 HA -0.01 0.04 0.38 -0.75 4.76 4.42 2cmgA1 ASN 46 HB2 0.02 0.15 0.04 -0.04 2.88 3.04 2cmgA1 ASN 46 HB3 0.02 0.04 0.25 -0.04 2.79 3.06 2cmgA1 ASN 46 HD21 0.06 -0.07 0.05 -0.04 7.03 7.02 2cmgA1 ASN 46 HD22 0.07 0.07 -0.08 -0.04 7.74 7.75 2cmgA1 ARG 47 H -0.02 0.08 -0.31 -0.55 8.46 7.67 2cmgA1 ARG 47 HA -0.01 0.00 0.20 -0.75 4.34 3.78 2cmgA1 ARG 47 HB2 0.00 -0.06 -0.31 -0.04 1.90 1.50 2cmgA1 ARG 47 HB3 -0.00 0.12 0.17 -0.04 1.80 2.05 2cmgA1 ARG 47 HG2 0.01 -0.02 0.06 -0.04 1.67 1.69 2cmgA1 ARG 47 HG3 0.01 -0.02 0.20 -0.04 1.67 1.82 2cmgA1 ARG 47 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.14 2cmgA1 ARG 47 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 2cmgA1 GLN 48 H -0.03 0.48 -0.58 -0.55 8.47 7.79 2cmgA1 GLN 48 HA -0.05 0.12 0.78 -0.75 4.36 4.45 2cmgA1 GLN 48 HB2 -0.02 0.16 0.18 -0.04 2.15 2.44 2cmgA1 GLN 48 HB3 -0.04 -0.04 0.00 -0.04 2.02 1.90 2cmgA1 GLN 48 HG2 -0.02 0.01 0.04 -0.04 2.40 2.39 2cmgA1 GLN 48 HG3 -0.00 0.09 0.03 -0.04 2.39 2.47 2cmgA1 GLN 48 HE21 -0.01 0.03 0.06 -0.04 6.97 7.00 2cmgA1 GLN 48 HE22 -0.03 0.01 0.05 -0.04 7.69 7.68 2cmgA1 LEU 49 H -0.16 0.17 0.16 -0.55 8.37 7.99 2cmgA1 LEU 49 HA -0.23 0.34 1.09 -0.75 4.35 4.79 2cmgA1 LEU 49 HB2 -0.30 0.01 0.09 -0.04 1.64 1.41 2cmgA1 LEU 49 HB3 -0.80 -0.02 -0.12 -0.04 1.64 0.65 2cmgA1 LEU 49 HG -0.24 -0.03 -0.15 -0.04 1.64 1.18 2cmgA1 LEU 49 HD13 -0.09 0.03 -0.37 -0.04 0.93 0.46 2cmgA1 LEU 49 HD23 -0.41 0.00 -0.14 -0.04 0.89 0.30 2cmgA1 LEU 50 H -0.31 0.53 0.41 -0.55 8.37 8.46 2cmgA1 LEU 50 HA -0.33 0.18 0.92 -0.75 4.35 4.36 2cmgA1 LEU 50 HB2 -0.04 -0.09 0.13 -0.04 1.64 1.60 2cmgA1 LEU 50 HB3 0.23 -0.03 0.01 -0.04 1.64 1.81 2cmgA1 LEU 50 HG -0.06 0.10 -0.15 -0.04 1.64 1.49 2cmgA1 LEU 50 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.91 2cmgA1 LEU 50 HD23 -0.02 0.07 -0.15 -0.04 0.89 0.75 2cmgA1 PHE 51 H -0.03 0.20 0.10 -0.55 8.34 8.05 2cmgA1 PHE 51 HA 0.15 0.29 1.11 -0.75 4.62 5.42 2cmgA1 PHE 51 HB2 0.06 -0.04 0.15 -0.04 3.15 3.28 2cmgA1 PHE 51 HB3 0.14 0.03 0.08 -0.04 3.06 3.27 2cmgA1 PHE 51 HD2 -0.31 0.02 -0.05 -0.04 7.28 6.89 2cmgA1 PHE 51 HE2 -0.53 0.09 -0.07 -0.04 7.38 6.83 2cmgA1 PHE 51 HZ -0.43 0.05 -0.07 -0.04 7.32 6.82 2cmgA1 LYS 52 H 0.42 0.61 0.30 -0.55 8.42 9.19 2cmgA1 LYS 52 HA -0.43 -0.02 0.41 -0.75 4.32 3.54 2cmgA1 LYS 52 HB2 -0.14 -0.04 0.16 -0.04 1.87 1.81 2cmgA1 LYS 52 HB3 0.10 0.05 0.34 -0.04 1.79 2.25 2cmgA1 LYS 52 HG2 -0.12 -0.00 -0.13 -0.04 1.46 1.17 2cmgA1 LYS 52 HG3 -0.47 0.13 0.15 -0.04 1.46 1.22 2cmgA1 LYS 52 HD2 -0.03 -0.07 0.01 -0.04 1.69 1.56 2cmgA1 LYS 52 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 2cmgA1 LYS 52 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.86 2cmgA1 LYS 52 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.85 2cmgA1 ASN 53 H 0.27 0.30 -0.04 -0.55 8.53 8.51 2cmgA1 ASN 53 HA -0.08 0.15 0.64 -0.75 4.76 4.72 2cmgA1 ASN 53 HB2 0.13 -0.02 0.07 -0.04 2.88 3.02 2cmgA1 ASN 53 HB3 -0.48 0.03 0.14 -0.04 2.79 2.44 2cmgA1 ASN 53 HD21 -0.00 -0.00 -0.09 -0.04 7.03 6.90 2cmgA1 ASN 53 HD22 -0.04 0.06 -0.05 -0.04 7.74 7.68 2cmgA1 PHE 54 H 0.27 0.55 -0.26 -0.55 8.34 8.35 2cmgA1 PHE 54 HA -0.16 0.21 0.85 -0.75 4.62 4.77 2cmgA1 PHE 54 HB2 0.11 0.00 0.05 -0.04 3.15 3.27 2cmgA1 PHE 54 HB3 -0.09 -0.05 0.18 -0.04 3.06 3.07 2cmgA1 PHE 54 HD2 0.17 -0.07 -0.08 -0.04 7.28 7.27 2cmgA1 PHE 54 HE2 0.21 0.03 -0.01 -0.04 7.38 7.57 2cmgA1 PHE 54 HZ 0.07 0.06 -0.01 -0.04 7.32 7.40 2cmgA1 LEU 55 H 0.06 0.38 0.05 -0.55 8.37 8.32 2cmgA1 LEU 55 HA 0.07 0.01 0.41 -0.75 4.35 4.08 2cmgA1 LEU 55 HB2 0.05 0.11 0.13 -0.04 1.64 1.89 2cmgA1 LEU 55 HB3 0.09 -0.11 0.04 -0.04 1.64 1.62 2cmgA1 LEU 55 HG -0.04 0.16 0.07 -0.04 1.64 1.79 2cmgA1 LEU 55 HD13 0.04 -0.00 0.01 -0.04 0.93 0.93 2cmgA1 LEU 55 HD23 0.26 -0.04 -0.06 -0.04 0.89 1.01 2cmgA1 HIS 56 H 0.03 0.19 -0.37 -0.55 8.41 7.71 2cmgA1 HIS 56 HA 0.06 0.03 0.28 -0.75 4.63 4.25 2cmgA1 HIS 56 HB2 0.11 -0.04 0.06 -0.04 3.26 3.35 2cmgA1 HIS 56 HB3 0.07 0.07 0.04 -0.04 3.20 3.34 2cmgA1 HIS 56 HD2 0.17 -0.10 -0.28 -0.04 6.97 6.71 2cmgA1 HIS 56 HE1 -0.10 0.19 0.08 -0.04 7.75 7.88 2cmgA1 ILE 57 H -0.40 0.56 -0.42 -0.55 8.25 7.44 2cmgA1 ILE 57 HA -0.44 0.03 0.34 -0.75 4.18 3.36 2cmgA1 ILE 57 HB -0.17 -0.04 0.17 -0.04 1.89 1.81 2cmgA1 ILE 57 HG12 -0.24 0.00 0.02 -0.04 1.49 1.22 2cmgA1 ILE 57 HG13 -0.46 -0.00 0.13 -0.04 1.21 0.83 2cmgA1 ILE 57 HG23 -0.56 0.01 -0.16 -0.04 0.93 0.18 2cmgA1 ILE 57 HD13 0.10 0.00 0.04 -0.04 0.88 0.98 2cmgA1 GLU 58 H -0.09 0.20 0.03 -0.55 8.60 8.19 2cmgA1 GLU 58 HA -0.09 0.13 0.45 -0.75 4.29 4.02 2cmgA1 GLU 58 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 2cmgA1 GLU 58 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 2cmgA1 GLU 58 HG2 -0.03 -0.05 -0.15 -0.04 2.34 2.07 2cmgA1 GLU 58 HG3 0.03 0.06 -0.01 -0.04 2.34 2.37 2cmgA1 SER 59 H -0.04 0.38 -0.14 -0.55 8.46 8.10 2cmgA1 SER 59 HA -0.14 0.00 0.29 -0.75 4.49 3.89 2cmgA1 SER 59 HB2 -0.06 0.09 -0.42 -0.04 3.95 3.51 2cmgA1 SER 59 HB3 -0.07 -0.16 -0.14 -0.04 3.93 3.53 2cmgA1 GLU 60 H 0.02 0.43 -0.42 -0.55 8.60 8.08 2cmgA1 GLU 60 HA -0.12 0.09 0.53 -0.75 4.29 4.03 2cmgA1 GLU 60 HB2 0.26 0.25 0.26 -0.04 2.09 2.82 2cmgA1 GLU 60 HB3 0.41 -0.11 0.06 -0.04 1.99 2.31 2cmgA1 GLU 60 HG2 0.32 0.05 0.06 -0.04 2.34 2.72 2cmgA1 GLU 60 HG3 0.22 0.04 0.10 -0.04 2.34 2.66 2cmgA1 LEU 61 H 0.04 0.47 -0.05 -0.55 8.37 8.28 2cmgA1 LEU 61 HA 0.16 0.01 0.25 -0.75 4.35 4.01 2cmgA1 LEU 61 HB2 0.20 0.04 0.11 -0.04 1.64 1.95 2cmgA1 LEU 61 HB3 -0.04 -0.01 0.09 -0.04 1.64 1.63 2cmgA1 LEU 61 HG 0.13 -0.00 -0.06 -0.04 1.64 1.66 2cmgA1 LEU 61 HD13 -0.18 0.01 -0.33 -0.04 0.93 0.38 2cmgA1 LEU 61 HD23 0.19 0.00 -0.05 -0.04 0.89 0.99 2cmgA1 LEU 62 H -0.12 0.61 -0.09 -0.55 8.37 8.22 2cmgA1 LEU 62 HA 0.02 0.10 0.42 -0.75 4.35 4.13 2cmgA1 LEU 62 HB2 -0.20 -0.02 0.02 -0.04 1.64 1.39 2cmgA1 LEU 62 HB3 -0.06 -0.01 -0.10 -0.04 1.64 1.43 2cmgA1 LEU 62 HG -0.18 0.05 -0.01 -0.04 1.64 1.46 2cmgA1 LEU 62 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 2cmgA1 LEU 62 HD23 -0.23 0.01 -0.15 -0.04 0.89 0.48 2cmgA1 ALA 63 H -0.27 0.34 -0.23 -0.55 8.40 7.69 2cmgA1 ALA 63 HA -0.16 0.03 0.35 -0.75 4.34 3.81 2cmgA1 ALA 63 HB3 -0.40 0.02 0.01 -0.04 1.41 1.01 2cmgA1 HIS 64 H -0.42 0.59 -0.17 -0.55 8.41 7.86 2cmgA1 HIS 64 HA 0.01 0.12 0.69 -0.75 4.63 4.70 2cmgA1 HIS 64 HB2 -1.33 0.06 -0.02 -0.04 3.26 1.94 2cmgA1 HIS 64 HB3 -0.51 -0.03 0.02 -0.04 3.20 2.64 2cmgA1 HIS 64 HD2 -0.11 -0.11 0.00 -0.04 6.97 6.71 2cmgA1 HIS 64 HE1 -0.09 0.22 -0.03 -0.04 7.75 7.80 2cmgA1 MET 65 H -0.05 0.27 -0.52 -0.55 8.47 7.62 2cmgA1 MET 65 HA 0.24 0.04 0.37 -0.75 4.52 4.41 2cmgA1 MET 65 HB2 -0.16 0.15 0.11 -0.04 2.15 2.20 2cmgA1 MET 65 HB3 0.03 0.08 0.15 -0.04 2.03 2.25 2cmgA1 MET 65 HG2 -0.27 -0.05 -0.10 -0.04 2.63 2.17 2cmgA1 MET 65 HG3 0.28 0.00 -0.35 -0.04 2.56 2.45 2cmgA1 MET 65 HE3 -1.17 0.00 -0.06 -0.04 2.10 0.83 2cmgA1 GLY 66 H 0.12 0.24 -0.19 -0.55 8.43 8.06 2cmgA1 GLY 66 HA2 0.18 0.15 0.46 -0.51 4.01 4.28 2cmgA1 GLY 66 HA3 -0.00 0.03 0.17 -0.51 4.01 3.69 2cmgA1 GLY 67 H 0.01 0.20 -0.26 -0.55 8.43 7.83 2cmgA1 GLY 67 HA2 -0.42 0.04 0.28 -0.51 4.01 3.39 2cmgA1 GLY 67 HA3 -0.37 0.09 0.27 -0.51 4.01 3.48 2cmgA1 CYS 68 H 0.08 0.48 -0.39 -0.55 8.50 8.13 2cmgA1 CYS 68 HA 0.10 0.16 0.74 -0.75 4.58 4.83 2cmgA1 CYS 68 HB2 0.13 0.19 0.03 -0.04 2.97 3.27 2cmgA1 CYS 68 HB3 0.06 -0.05 0.13 -0.04 2.97 3.08 2cmgA1 THR 69 H 0.06 0.33 -0.59 -0.55 8.28 7.53 2cmgA1 THR 69 HA 0.04 0.25 0.76 -0.75 4.39 4.68 2cmgA1 THR 69 HB 0.11 0.01 -0.06 -0.04 4.32 4.35 2cmgA1 THR 69 HG23 0.25 -0.04 -0.03 -0.04 1.22 1.37 2cmgA1 LYS 70 H 0.02 0.21 -0.46 -0.55 8.42 7.64 2cmgA1 LYS 70 HA 0.04 0.01 0.70 -0.75 4.32 4.31 2cmgA1 LYS 70 HB2 0.03 0.10 -0.43 -0.04 1.87 1.52 2cmgA1 LYS 70 HB3 -0.02 0.03 -0.08 -0.04 1.79 1.67 2cmgA1 LYS 70 HG2 0.01 -0.08 -0.16 -0.04 1.46 1.19 2cmgA1 LYS 70 HG3 0.03 -0.01 0.08 -0.04 1.46 1.52 2cmgA1 LYS 70 HD2 0.01 0.12 0.01 -0.04 1.69 1.78 2cmgA1 LYS 70 HD3 -0.02 -0.05 -0.09 -0.04 1.68 1.49 2cmgA1 LYS 70 HE2 0.02 -0.01 0.11 -0.04 2.99 3.07 2cmgA1 LYS 70 HE3 0.01 0.03 0.08 -0.04 2.99 3.07 2cmgA1 LYS 71 H 0.03 0.13 0.08 -0.55 8.42 8.11 2cmgA1 LYS 71 HA 0.03 0.03 0.33 -0.75 4.32 3.96 2cmgA1 LYS 71 HB2 0.03 0.00 0.12 -0.04 1.87 1.98 2cmgA1 LYS 71 HB3 0.03 -0.04 0.13 -0.04 1.79 1.87 2cmgA1 LYS 71 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.38 2cmgA1 LYS 71 HG3 0.03 0.02 -0.36 -0.04 1.46 1.11 2cmgA1 LYS 71 HD2 0.03 0.05 0.11 -0.04 1.69 1.85 2cmgA1 LYS 71 HD3 0.03 -0.02 0.03 -0.04 1.68 1.67 2cmgA1 LYS 71 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2cmgA1 LYS 71 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 2cmgA1 GLU 72 H 0.02 0.13 -0.20 -0.55 8.60 8.00 2cmgA1 GLU 72 HA 0.03 0.22 0.85 -0.75 4.29 4.64 2cmgA1 GLU 72 HB2 0.03 -0.08 0.01 -0.04 2.09 2.00 2cmgA1 GLU 72 HB3 0.03 -0.02 -0.08 -0.04 1.99 1.88 2cmgA1 GLU 72 HG2 0.03 0.00 -0.46 -0.04 2.34 1.87 2cmgA1 GLU 72 HG3 0.03 -0.06 -0.08 -0.04 2.34 2.19 2cmgA1 LEU 73 H 0.02 0.32 0.05 -0.55 8.37 8.22 2cmgA1 LEU 73 HA 0.02 0.05 0.87 -0.75 4.35 4.53 2cmgA1 LEU 73 HB2 -0.02 -0.07 -0.09 -0.04 1.64 1.42 2cmgA1 LEU 73 HB3 -0.06 0.11 -0.15 -0.04 1.64 1.50 2cmgA1 LEU 73 HG -0.05 0.02 0.06 -0.04 1.64 1.62 2cmgA1 LEU 73 HD13 -0.27 -0.01 -0.12 -0.04 0.93 0.48 2cmgA1 LEU 73 HD23 -0.26 0.01 -0.05 -0.04 0.89 0.54 2cmgA1 LYS 74 H 0.05 0.06 0.14 -0.55 8.42 8.11 2cmgA1 LYS 74 HA 0.09 0.34 1.10 -0.75 4.32 5.09 2cmgA1 LYS 74 HB2 0.04 -0.03 0.08 -0.04 1.87 1.92 2cmgA1 LYS 74 HB3 0.06 0.01 0.09 -0.04 1.79 1.91 2cmgA1 LYS 74 HG2 0.04 -0.08 -0.18 -0.04 1.46 1.20 2cmgA1 LYS 74 HG3 0.04 -0.02 -0.02 -0.04 1.46 1.41 2cmgA1 LYS 74 HD2 0.07 -0.08 0.01 -0.04 1.69 1.65 2cmgA1 LYS 74 HD3 0.08 0.41 0.11 -0.04 1.68 2.24 2cmgA1 LYS 74 HE2 0.05 -0.08 -0.04 -0.04 2.99 2.88 2cmgA1 LYS 74 HE3 0.05 -0.08 -0.02 -0.04 2.99 2.90 2cmgA1 GLU 75 H 0.08 -0.02 0.19 -0.55 8.60 8.31 2cmgA1 GLU 75 HA 0.22 0.32 1.09 -0.75 4.29 5.16 2cmgA1 GLU 75 HB2 0.06 -0.12 0.30 -0.04 2.09 2.29 2cmgA1 GLU 75 HB3 0.17 0.08 0.05 -0.04 1.99 2.25 2cmgA1 GLU 75 HG2 0.04 -0.06 -0.35 -0.04 2.34 1.92 2cmgA1 GLU 75 HG3 -0.06 0.06 0.01 -0.04 2.34 2.31 2cmgA1 VAL 76 H 0.20 0.72 0.36 -0.55 8.24 8.96 2cmgA1 VAL 76 HA 0.07 0.16 1.15 -0.75 4.13 4.76 2cmgA1 VAL 76 HB 0.02 0.07 0.04 -0.04 2.12 2.21 2cmgA1 VAL 76 HG13 0.11 -0.02 -0.21 -0.04 0.97 0.81 2cmgA1 VAL 76 HG23 0.05 -0.01 -0.26 -0.04 0.95 0.68 2cmgA1 LEU 77 H -0.16 0.89 0.47 -0.55 8.37 9.03 2cmgA1 LEU 77 HA -0.35 0.24 1.08 -0.75 4.35 4.57 2cmgA1 LEU 77 HB2 -1.98 0.03 -0.02 -0.04 1.64 -0.38 2cmgA1 LEU 77 HB3 -0.62 0.01 0.20 -0.04 1.64 1.19 2cmgA1 LEU 77 HG -0.29 -0.08 -0.28 -0.04 1.64 0.94 2cmgA1 LEU 77 HD13 -0.30 0.03 0.02 -0.04 0.93 0.63 2cmgA1 LEU 77 HD23 -0.32 -0.00 -0.08 -0.04 0.89 0.45 2cmgA1 ILE 78 H -0.20 0.67 0.36 -0.55 8.25 8.52 2cmgA1 ILE 78 HA 0.01 0.22 1.08 -0.75 4.18 4.73 2cmgA1 ILE 78 HB -0.12 -0.04 0.08 -0.04 1.89 1.77 2cmgA1 ILE 78 HG12 0.06 0.03 -0.16 -0.04 1.49 1.38 2cmgA1 ILE 78 HG13 0.04 -0.04 -0.59 -0.04 1.21 0.58 2cmgA1 ILE 78 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.63 2cmgA1 ILE 78 HD13 0.04 0.00 -0.23 -0.04 0.88 0.65 2cmgA1 VAL 79 H -0.10 0.78 0.43 -0.55 8.24 8.81 2cmgA1 VAL 79 HA -0.36 0.29 1.06 -0.75 4.13 4.37 2cmgA1 VAL 79 HB -0.17 0.04 -0.12 -0.04 2.12 1.83 2cmgA1 VAL 79 HG13 -0.04 0.03 -0.05 -0.04 0.97 0.86 2cmgA1 VAL 79 HG23 -0.13 0.00 0.07 -0.04 0.95 0.85 2cmgA1 ASP 80 H -0.22 0.20 0.21 -0.55 8.40 8.04 2cmgA1 ASP 80 HA -0.16 -0.00 0.36 -0.75 4.63 4.08 2cmgA1 ASP 80 HB2 -0.05 0.07 -0.17 -0.04 2.71 2.52 2cmgA1 ASP 80 HB3 -0.04 0.02 0.16 -0.04 2.70 2.79 2cmgA1 GLY 81 H -0.38 0.31 -0.08 -0.55 8.43 7.74 2cmgA1 GLY 81 HA2 -0.01 0.15 0.52 -0.51 4.01 4.17 2cmgA1 GLY 81 HA3 -0.03 0.02 0.25 -0.51 4.01 3.74 2cmgA1 PHE 82 H 0.34 0.13 0.11 -0.55 8.34 8.36 2cmgA1 PHE 82 HA 0.46 0.25 0.72 -0.75 4.62 5.29 2cmgA1 PHE 82 HB2 0.04 0.00 -0.04 -0.04 3.15 3.11 2cmgA1 PHE 82 HB3 0.19 0.03 0.09 -0.04 3.06 3.34 2cmgA1 PHE 82 HD2 0.23 -0.01 -0.12 -0.04 7.28 7.34 2cmgA1 PHE 82 HE2 0.14 0.07 -0.11 -0.04 7.38 7.44 2cmgA1 PHE 82 HZ 0.11 -0.04 -0.12 -0.04 7.32 7.24 2cmgA1 ASP 83 H 0.18 0.09 -0.02 -0.55 8.40 8.10 2cmgA1 ASP 83 HA -0.23 0.04 0.46 -0.75 4.63 4.15 2cmgA1 ASP 83 HB2 0.03 0.08 0.10 -0.04 2.71 2.87 2cmgA1 ASP 83 HB3 0.00 0.10 0.13 -0.04 2.70 2.89 2cmgA1 LEU 84 H -1.09 0.31 0.29 -0.55 8.37 7.33 2cmgA1 LEU 84 HA -0.42 0.18 0.50 -0.75 4.35 3.86 2cmgA1 LEU 84 HB2 -0.58 -0.04 0.02 -0.04 1.64 1.01 2cmgA1 LEU 84 HB3 -0.40 0.05 0.00 -0.04 1.64 1.25 2cmgA1 LEU 84 HG -0.21 0.15 -0.09 -0.04 1.64 1.45 2cmgA1 LEU 84 HD13 0.11 0.01 -0.05 -0.04 0.93 0.96 2cmgA1 LEU 84 HD23 -0.75 0.01 -0.15 -0.04 0.89 -0.03 2cmgA1 GLU 85 H -0.66 0.05 -0.17 -0.55 8.60 7.28 2cmgA1 GLU 85 HA -0.10 0.15 0.47 -0.75 4.29 4.05 2cmgA1 GLU 85 HB2 -0.17 -0.02 0.01 -0.04 2.09 1.87 2cmgA1 GLU 85 HB3 -0.03 0.07 -0.08 -0.04 1.99 1.91 2cmgA1 GLU 85 HG2 -0.48 -0.05 -0.01 -0.04 2.34 1.75 2cmgA1 GLU 85 HG3 0.05 0.05 -0.02 -0.04 2.34 2.38 2cmgA1 LEU 86 H -0.21 0.08 -0.32 -0.55 8.37 7.37 2cmgA1 LEU 86 HA -0.21 0.12 0.35 -0.75 4.35 3.86 2cmgA1 LEU 86 HB2 -0.23 -0.07 0.00 -0.04 1.64 1.30 2cmgA1 LEU 86 HB3 -0.19 0.15 -0.02 -0.04 1.64 1.54 2cmgA1 LEU 86 HG -0.52 0.07 -0.37 -0.04 1.64 0.78 2cmgA1 LEU 86 HD13 -0.67 0.02 -0.09 -0.04 0.93 0.14 2cmgA1 LEU 86 HD23 -0.70 0.01 -0.13 -0.04 0.89 0.02 2cmgA1 ALA 87 H -0.17 0.06 -0.62 -0.55 8.40 7.11 2cmgA1 ALA 87 HA -0.25 0.10 0.25 -0.75 4.34 3.67 2cmgA1 ALA 87 HB3 -0.11 0.08 -0.05 -0.04 1.41 1.29 2cmgA1 HIS 88 H -0.03 0.21 -0.30 -0.55 8.41 7.74 2cmgA1 HIS 88 HA 0.09 0.09 0.32 -0.75 4.63 4.37 2cmgA1 HIS 88 HB2 -0.05 -0.00 0.05 -0.04 3.26 3.22 2cmgA1 HIS 88 HB3 -0.10 0.05 0.17 -0.04 3.20 3.28 2cmgA1 HIS 88 HD2 -0.16 -0.04 -0.18 -0.04 6.97 6.55 2cmgA1 HIS 88 HE1 -0.49 0.03 -0.09 -0.04 7.75 7.15 2cmgA1 GLN 89 H -0.01 0.51 -0.13 -0.55 8.47 8.30 2cmgA1 GLN 89 HA -0.12 0.02 0.28 -0.75 4.36 3.79 2cmgA1 GLN 89 HB2 -0.21 0.12 0.01 -0.04 2.15 2.04 2cmgA1 GLN 89 HB3 -0.33 -0.02 -0.05 -0.04 2.02 1.58 2cmgA1 GLN 89 HG2 0.09 0.04 -0.09 -0.04 2.40 2.39 2cmgA1 GLN 89 HG3 -0.04 -0.08 -0.54 -0.04 2.39 1.68 2cmgA1 GLN 89 HE21 0.22 0.06 -0.05 -0.04 6.97 7.16 2cmgA1 GLN 89 HE22 0.23 -0.08 -0.09 -0.04 7.69 7.70 2cmgA1 LEU 90 H -0.17 0.28 -0.65 -0.55 8.37 7.29 2cmgA1 LEU 90 HA 0.20 0.05 0.40 -0.75 4.35 4.25 2cmgA1 LEU 90 HB2 -0.29 0.12 0.08 -0.04 1.64 1.51 2cmgA1 LEU 90 HB3 -0.13 -0.03 -0.09 -0.04 1.64 1.34 2cmgA1 LEU 90 HG -0.22 0.08 -0.01 -0.04 1.64 1.45 2cmgA1 LEU 90 HD13 -0.21 -0.06 -0.22 -0.04 0.93 0.40 2cmgA1 LEU 90 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.86 2cmgA1 PHE 91 H -0.09 0.46 -0.26 -0.55 8.34 7.90 2cmgA1 PHE 91 HA 0.02 0.15 0.56 -0.75 4.62 4.61 2cmgA1 PHE 91 HB2 -0.15 0.12 0.14 -0.04 3.15 3.21 2cmgA1 PHE 91 HB3 -0.07 -0.08 0.15 -0.04 3.06 3.01 2cmgA1 PHE 91 HD2 -0.02 0.02 -0.04 -0.04 7.28 7.20 2cmgA1 PHE 91 HE2 -0.01 0.04 -0.06 -0.04 7.38 7.31 2cmgA1 PHE 91 HZ 0.22 -0.01 -0.23 -0.04 7.32 7.25 2cmgA1 LYS 92 H -0.00 0.28 -0.84 -0.55 8.42 7.31 2cmgA1 LYS 92 HA -0.09 0.06 0.59 -0.75 4.32 4.12 2cmgA1 LYS 92 HB2 -0.23 0.24 0.04 -0.04 1.87 1.88 2cmgA1 LYS 92 HB3 -0.27 -0.09 0.11 -0.04 1.79 1.51 2cmgA1 LYS 92 HG2 -0.15 -0.04 -0.05 -0.04 1.46 1.18 2cmgA1 LYS 92 HG3 -0.21 0.07 -0.08 -0.04 1.46 1.19 2cmgA1 LYS 92 HD2 0.05 0.05 -0.01 -0.04 1.69 1.74 2cmgA1 LYS 92 HD3 -0.11 -0.09 -0.03 -0.04 1.68 1.41 2cmgA1 LYS 92 HE2 -0.06 -0.00 -0.09 -0.04 2.99 2.80 2cmgA1 LYS 92 HE3 -0.14 -0.02 -0.13 -0.04 2.99 2.66 2cmgA1 TYR 93 H 0.17 0.33 -0.44 -0.55 8.29 7.81 2cmgA1 TYR 93 HA 0.05 0.11 0.77 -0.75 4.56 4.72 2cmgA1 TYR 93 HB2 0.05 0.15 0.00 -0.04 3.06 3.22 2cmgA1 TYR 93 HB3 0.06 0.00 -0.02 -0.04 2.98 2.97 2cmgA1 TYR 93 HD2 0.04 0.05 0.01 -0.04 7.15 7.21 2cmgA1 TYR 93 HE2 0.14 -0.01 -0.20 -0.04 6.85 6.74 2cmgA1 ASP 94 H 0.16 0.12 0.08 -0.55 8.40 8.21 2cmgA1 ASP 94 HA 0.12 0.06 0.52 -0.75 4.63 4.57 2cmgA1 ASP 94 HB2 0.09 -0.02 0.19 -0.04 2.71 2.93 2cmgA1 ASP 94 HB3 0.09 -0.02 0.21 -0.04 2.70 2.94 2cmgA1 THR 95 H 0.20 0.35 0.32 -0.55 8.28 8.61 2cmgA1 THR 95 HA 0.15 0.04 0.75 -0.75 4.39 4.57 2cmgA1 THR 95 HB 0.13 0.09 -0.50 -0.04 4.32 4.00 2cmgA1 THR 95 HG23 0.11 0.01 -0.32 -0.04 1.22 0.99 2cmgA1 HIS 96 H 0.22 0.58 0.22 -0.55 8.41 8.88 2cmgA1 HIS 96 HA 0.23 0.22 1.04 -0.75 4.63 5.35 2cmgA1 HIS 96 HB2 0.10 -0.05 0.09 -0.04 3.26 3.37 2cmgA1 HIS 96 HB3 0.10 0.03 0.25 -0.04 3.20 3.53 2cmgA1 HIS 96 HD2 0.11 -0.10 -0.31 -0.04 6.97 6.63 2cmgA1 HIS 96 HE1 0.07 0.02 -0.15 -0.04 7.75 7.65 2cmgA1 ILE 97 H -0.38 0.69 0.32 -0.55 8.25 8.33 2cmgA1 ILE 97 HA -0.03 0.24 1.10 -0.75 4.18 4.73 2cmgA1 ILE 97 HB -0.12 0.00 0.07 -0.04 1.89 1.80 2cmgA1 ILE 97 HG12 -0.17 -0.02 -0.25 -0.04 1.49 1.01 2cmgA1 ILE 97 HG13 -0.20 -0.02 -0.61 -0.04 1.21 0.34 2cmgA1 ILE 97 HG23 -0.07 -0.05 -0.32 -0.04 0.93 0.45 2cmgA1 ILE 97 HD13 -1.18 -0.03 -0.19 -0.04 0.88 -0.57 2cmgA1 ASP 98 H -0.03 0.72 0.34 -0.55 8.40 8.88 2cmgA1 ASP 98 HA -0.09 0.23 0.89 -0.75 4.63 4.91 2cmgA1 ASP 98 HB2 -0.08 -0.00 0.27 -0.04 2.71 2.86 2cmgA1 ASP 98 HB3 -0.02 -0.05 0.00 -0.04 2.70 2.60 2cmgA1 PHE 99 H -0.26 0.64 0.16 -0.55 8.34 8.33 2cmgA1 PHE 99 HA -0.18 0.15 0.90 -0.75 4.62 4.74 2cmgA1 PHE 99 HB2 -0.36 0.01 -0.14 -0.04 3.15 2.63 2cmgA1 PHE 99 HB3 -0.37 -0.05 0.03 -0.04 3.06 2.63 2cmgA1 PHE 99 HD2 -0.00 -0.02 -0.23 -0.04 7.28 6.98 2cmgA1 PHE 99 HE2 -0.02 0.00 -0.26 -0.04 7.38 7.07 2cmgA1 PHE 99 HZ -0.03 -0.25 -0.54 -0.04 7.32 6.46 2cmgA1 VAL 100 H -0.53 0.70 0.32 -0.55 8.24 8.18 2cmgA1 VAL 100 HA -0.29 0.30 0.97 -0.75 4.13 4.35 2cmgA1 VAL 100 HB -0.25 -0.09 0.15 -0.04 2.12 1.88 2cmgA1 VAL 100 HG13 -0.14 -0.05 -0.40 -0.04 0.97 0.34 2cmgA1 VAL 100 HG23 -0.17 0.04 -0.24 -0.04 0.95 0.54 2cmgA1 GLN 101 H -0.28 0.82 0.18 -0.55 8.47 8.64 2cmgA1 GLN 101 HA -0.23 -0.05 0.62 -0.75 4.36 3.95 2cmgA1 GLN 101 HB2 -0.35 0.23 -0.09 -0.04 2.15 1.90 2cmgA1 GLN 101 HB3 0.10 0.00 -0.09 -0.04 2.02 1.99 2cmgA1 GLN 101 HG2 -0.30 0.04 -0.09 -0.04 2.40 2.02 2cmgA1 GLN 101 HG3 0.06 -0.16 -0.36 -0.04 2.39 1.90 2cmgA1 GLN 101 HE21 -0.58 -0.05 -0.10 -0.04 6.97 6.19 2cmgA1 GLN 101 HE22 -0.92 0.53 0.03 -0.04 7.69 7.29 2cmgA1 ALA 102 H -0.05 0.14 0.17 -0.55 8.40 8.12 2cmgA1 ALA 102 HA 0.06 0.05 0.60 -0.75 4.34 4.29 2cmgA1 ALA 102 HB3 0.04 0.06 0.15 -0.04 1.41 1.62 2cmgA1 ASP 103 H 0.12 0.11 -0.31 -0.55 8.40 7.78 2cmgA1 ASP 103 HA 0.18 0.19 0.91 -0.75 4.63 5.15 2cmgA1 ASP 103 HB2 0.25 0.05 -0.00 -0.04 2.71 2.97 2cmgA1 ASP 103 HB3 0.50 0.03 0.12 -0.04 2.70 3.31 2cmgA1 GLU 104 H 0.19 0.38 0.04 -0.55 8.60 8.66 2cmgA1 GLU 104 HA 0.29 0.13 0.41 -0.75 4.29 4.36 2cmgA1 GLU 104 HB2 0.11 -0.00 0.07 -0.04 2.09 2.23 2cmgA1 GLU 104 HB3 0.08 0.04 -0.02 -0.04 1.99 2.05 2cmgA1 GLU 104 HG2 0.13 0.05 -0.06 -0.04 2.34 2.42 2cmgA1 GLU 104 HG3 0.26 0.06 -0.04 -0.04 2.34 2.57 2cmgA1 LYS 105 H 0.12 0.11 -0.09 -0.55 8.42 8.01 2cmgA1 LYS 105 HA 0.06 0.17 0.39 -0.75 4.32 4.19 2cmgA1 LYS 105 HB2 0.05 0.02 0.09 -0.04 1.87 1.99 2cmgA1 LYS 105 HB3 0.04 -0.05 -0.06 -0.04 1.79 1.69 2cmgA1 LYS 105 HG2 -0.01 -0.00 -0.08 -0.04 1.46 1.33 2cmgA1 LYS 105 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 2cmgA1 LYS 105 HD2 -0.01 0.05 -0.00 -0.04 1.69 1.69 2cmgA1 LYS 105 HD3 0.01 0.00 0.01 -0.04 1.68 1.67 2cmgA1 LYS 105 HE2 -0.01 0.06 0.03 -0.04 2.99 3.02 2cmgA1 LYS 105 HE3 0.00 -0.13 -0.07 -0.04 2.99 2.75 2cmgA1 ILE 106 H 0.16 0.11 -0.38 -0.55 8.25 7.59 2cmgA1 ILE 106 HA -0.07 0.22 0.71 -0.75 4.18 4.28 2cmgA1 ILE 106 HB -0.18 0.04 -0.07 -0.04 1.89 1.64 2cmgA1 ILE 106 HG12 -0.07 -0.05 -0.14 -0.04 1.49 1.19 2cmgA1 ILE 106 HG13 0.25 0.13 -0.21 -0.04 1.21 1.35 2cmgA1 ILE 106 HG23 0.00 -0.02 -0.22 -0.04 0.93 0.65 2cmgA1 ILE 106 HD13 -0.86 -0.00 -0.28 -0.04 0.88 -0.31 2cmgA1 LEU 107 H 0.34 0.19 -0.25 -0.55 8.37 8.10 2cmgA1 LEU 107 HA 0.74 0.05 0.43 -0.75 4.35 4.82 2cmgA1 LEU 107 HB2 0.61 0.09 0.07 -0.04 1.64 2.36 2cmgA1 LEU 107 HB3 0.39 0.03 0.16 -0.04 1.64 2.17 2cmgA1 LEU 107 HG 0.42 0.01 -0.24 -0.04 1.64 1.79 2cmgA1 LEU 107 HD13 0.52 -0.02 0.02 -0.04 0.93 1.41 2cmgA1 LEU 107 HD23 0.45 0.01 -0.11 -0.04 0.89 1.20 2cmgA1 ASP 108 H 0.23 0.63 -0.13 -0.55 8.40 8.58 2cmgA1 ASP 108 HA 0.38 0.08 0.38 -0.75 4.63 4.72 2cmgA1 ASP 108 HB2 0.10 0.07 0.01 -0.04 2.71 2.85 2cmgA1 ASP 108 HB3 0.12 -0.02 0.07 -0.04 2.70 2.84 2cmgA1 SER 109 H 0.02 0.16 -1.06 -0.55 8.46 7.03 2cmgA1 SER 109 HA -0.18 0.10 0.46 -0.75 4.49 4.12 2cmgA1 SER 109 HB2 -0.39 0.28 0.05 -0.04 3.95 3.84 2cmgA1 SER 109 HB3 -0.40 -0.09 0.05 -0.04 3.93 3.45 2cmgA1 PHE 110 H 0.08 0.46 -0.50 -0.55 8.34 7.82 2cmgA1 PHE 110 HA -0.27 0.08 0.70 -0.75 4.62 4.38 2cmgA1 PHE 110 HB2 0.11 0.26 0.09 -0.04 3.15 3.57 2cmgA1 PHE 110 HB3 -0.54 -0.20 0.18 -0.04 3.06 2.46 2cmgA1 PHE 110 HD2 -0.28 0.07 0.06 -0.04 7.28 7.09 2cmgA1 PHE 110 HE2 -0.47 -0.04 -0.11 -0.04 7.38 6.73 2cmgA1 PHE 110 HZ -0.29 -0.02 -0.10 -0.04 7.32 6.87 2cmgA1 ILE 111 H -0.45 0.35 -0.59 -0.55 8.25 7.01 2cmgA1 ILE 111 HA -2.12 0.02 0.26 -0.75 4.18 1.59 2cmgA1 ILE 111 HB -0.53 0.16 0.10 -0.04 1.89 1.58 2cmgA1 ILE 111 HG12 -0.49 -0.05 0.07 -0.04 1.49 0.97 2cmgA1 ILE 111 HG13 -0.01 0.01 -0.01 -0.04 1.21 1.16 2cmgA1 ILE 111 HG23 -0.19 0.00 -0.07 -0.04 0.93 0.63 2cmgA1 ILE 111 HD13 0.12 0.01 -0.30 -0.04 0.88 0.66 2cmgA1 SER 112 H -0.18 -0.01 -0.41 -0.55 8.46 7.31 2cmgA1 SER 112 HA -0.04 0.23 0.77 -0.75 4.49 4.70 2cmgA1 SER 112 HB2 -0.04 -0.03 -0.05 -0.04 3.95 3.79 2cmgA1 SER 112 HB3 -0.02 0.04 -0.02 -0.04 3.93 3.89 2cmgA1 PHE 113 H 0.03 -0.07 -0.18 -0.55 8.34 7.56 2cmgA1 PHE 113 HA -0.07 0.07 0.31 -0.75 4.62 4.18 2cmgA1 PHE 113 HB2 -0.15 0.00 0.07 -0.04 3.15 3.03 2cmgA1 PHE 113 HB3 -0.19 -0.02 0.11 -0.04 3.06 2.91 2cmgA1 PHE 113 HD2 -0.40 0.01 -0.11 -0.04 7.28 6.74 2cmgA1 PHE 113 HE2 0.01 -0.03 -0.19 -0.04 7.38 7.14 2cmgA1 PHE 113 HZ 0.03 -0.07 -0.35 -0.04 7.32 6.89 2cmgA1 PHE 114 H 0.07 0.40 -0.04 -0.55 8.34 8.22 2cmgA1 PHE 114 HA -0.10 0.07 0.56 -0.75 4.62 4.40 2cmgA1 PHE 114 HB2 0.23 0.12 0.10 -0.04 3.15 3.56 2cmgA1 PHE 114 HB3 0.07 -0.10 -0.10 -0.04 3.06 2.88 2cmgA1 PHE 114 HD2 0.13 0.10 0.01 -0.04 7.28 7.48 2cmgA1 PHE 114 HE2 -0.22 0.12 0.04 -0.04 7.38 7.28 2cmgA1 PHE 114 HZ -0.48 -0.00 -0.11 -0.04 7.32 6.68 2cmgA1 PRO 115 HA -0.12 0.16 0.32 -0.51 4.44 4.29 2cmgA1 PRO 115 HB2 -0.63 -0.06 0.06 -0.04 2.28 1.62 2cmgA1 PRO 115 HB3 -0.32 0.07 0.08 -0.04 2.02 1.81 2cmgA1 PRO 115 HG2 -0.14 -0.00 0.13 -0.04 2.03 1.98 2cmgA1 PRO 115 HG3 -0.16 0.13 0.14 -0.04 2.03 2.11 2cmgA1 PRO 115 HD2 -0.01 -0.08 0.21 -0.04 3.68 3.76 2cmgA1 PRO 115 HD3 -0.14 0.44 0.49 -0.04 3.65 4.39 2cmgA1 HIS 116 H -0.14 0.03 -0.35 -0.55 8.41 7.40 2cmgA1 HIS 116 HA -0.01 0.21 0.70 -0.75 4.63 4.78 2cmgA1 HIS 116 HB2 -0.22 -0.04 -0.05 -0.04 3.26 2.91 2cmgA1 HIS 116 HB3 -0.07 0.04 0.07 -0.04 3.20 3.20 2cmgA1 HIS 116 HD2 -0.10 0.04 -0.09 -0.04 6.97 6.79 2cmgA1 HIS 116 HE1 -0.20 0.02 -0.05 -0.04 7.75 7.47 2cmgA1 PHE 117 H 0.21 0.74 -0.40 -0.55 8.34 8.33 2cmgA1 PHE 117 HA -0.04 -0.05 0.26 -0.75 4.62 4.04 2cmgA1 PHE 117 HB2 0.08 0.09 0.06 -0.04 3.15 3.34 2cmgA1 PHE 117 HB3 -0.20 0.06 0.11 -0.04 3.06 2.99 2cmgA1 PHE 117 HD2 -0.33 -0.03 -0.12 -0.04 7.28 6.76 2cmgA1 PHE 117 HE2 0.02 0.07 -0.10 -0.04 7.38 7.33 2cmgA1 PHE 117 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.20 2cmgA1 HIS 118 H 0.14 0.25 -0.06 -0.55 8.41 8.20 2cmgA1 HIS 118 HA -0.02 0.04 0.43 -0.75 4.63 4.33 2cmgA1 HIS 118 HB2 0.08 0.01 0.08 -0.04 3.26 3.40 2cmgA1 HIS 118 HB3 0.05 0.03 -0.00 -0.04 3.20 3.24 2cmgA1 HIS 118 HD2 0.11 0.06 0.06 -0.04 6.97 7.15 2cmgA1 HIS 118 HE1 0.14 -0.02 -0.00 -0.04 7.75 7.83 2cmgA1 GLU 119 H 0.11 0.10 -0.28 -0.55 8.60 7.99 2cmgA1 GLU 119 HA 0.00 0.06 0.29 -0.75 4.29 3.89 2cmgA1 GLU 119 HB2 0.13 -0.05 0.05 -0.04 2.09 2.19 2cmgA1 GLU 119 HB3 0.09 0.05 -0.09 -0.04 1.99 2.00 2cmgA1 GLU 119 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 2cmgA1 GLU 119 HG3 0.08 -0.03 -0.01 -0.04 2.34 2.34 2cmgA1 VAL 120 H -0.14 0.38 -0.40 -0.55 8.24 7.53 2cmgA1 VAL 120 HA -0.09 0.14 0.67 -0.75 4.13 4.08 2cmgA1 VAL 120 HB -0.42 0.02 0.07 -0.04 2.12 1.74 2cmgA1 VAL 120 HG13 -0.43 -0.01 -0.14 -0.04 0.97 0.35 2cmgA1 VAL 120 HG23 0.06 0.11 -0.07 -0.04 0.95 1.01 2cmgA1 LYS 121 H -0.50 0.49 0.08 -0.55 8.42 7.94 2cmgA1 LYS 121 HA -0.75 0.01 0.37 -0.75 4.32 3.20 2cmgA1 LYS 121 HB2 -0.31 0.04 0.11 -0.04 1.87 1.67 2cmgA1 LYS 121 HB3 -0.22 -0.03 0.01 -0.04 1.79 1.51 2cmgA1 LYS 121 HG2 -1.14 0.22 0.04 -0.04 1.46 0.54 2cmgA1 LYS 121 HG3 -0.96 -0.07 -0.05 -0.04 1.46 0.34 2cmgA1 LYS 121 HD2 -0.25 0.03 -0.02 -0.04 1.69 1.40 2cmgA1 LYS 121 HD3 -0.79 -0.03 -0.10 -0.04 1.68 0.73 2cmgA1 LYS 121 HE2 -0.10 -0.04 -0.11 -0.04 2.99 2.70 2cmgA1 LYS 121 HE3 -0.64 -0.02 -0.11 -0.04 2.99 2.18 2cmgA1 ASN 122 H -0.14 0.43 -0.17 -0.55 8.53 8.11 2cmgA1 ASN 122 HA -0.01 0.15 0.61 -0.75 4.76 4.76 2cmgA1 ASN 122 HB2 -0.03 0.04 -0.02 -0.04 2.88 2.83 2cmgA1 ASN 122 HB3 -0.01 -0.05 0.11 -0.04 2.79 2.80 2cmgA1 ASN 122 HD21 0.11 -0.11 0.01 -0.04 7.03 6.99 2cmgA1 ASN 122 HD22 0.04 0.41 0.07 -0.04 7.74 8.22 2cmgA1 ASN 123 H -0.15 0.28 -0.62 -0.55 8.53 7.50 2cmgA1 ASN 123 HA -0.18 -0.01 0.46 -0.75 4.76 4.27 2cmgA1 ASN 123 HB2 -0.44 0.19 0.20 -0.04 2.88 2.79 2cmgA1 ASN 123 HB3 -0.20 -0.02 0.07 -0.04 2.79 2.60 2cmgA1 ASN 123 HD21 -0.87 0.03 0.06 -0.04 7.03 6.21 2cmgA1 ASN 123 HD22 -0.83 0.09 0.07 -0.04 7.74 7.03 2cmgA1 LYS 124 H -0.08 0.11 0.23 -0.55 8.42 8.13 2cmgA1 LYS 124 HA 0.04 0.14 0.42 -0.75 4.32 4.16 2cmgA1 LYS 124 HB2 0.03 -0.00 0.11 -0.04 1.87 1.97 2cmgA1 LYS 124 HB3 0.00 0.01 0.16 -0.04 1.79 1.93 2cmgA1 LYS 124 HG2 -0.04 -0.03 0.15 -0.04 1.46 1.50 2cmgA1 LYS 124 HG3 0.00 0.04 -0.04 -0.04 1.46 1.42 2cmgA1 LYS 124 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.67 2cmgA1 LYS 124 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 2cmgA1 LYS 124 HE2 0.01 0.02 0.00 -0.04 2.99 2.99 2cmgA1 LYS 124 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2cmgA1 ASN 125 H -0.08 0.01 -0.32 -0.55 8.53 7.60 2cmgA1 ASN 125 HA 0.22 0.19 0.75 -0.75 4.76 5.17 2cmgA1 ASN 125 HB2 0.11 0.03 0.13 -0.04 2.88 3.12 2cmgA1 ASN 125 HB3 0.25 -0.00 0.32 -0.04 2.79 3.31 2cmgA1 ASN 125 HD21 0.04 -0.03 0.01 -0.04 7.03 7.00 2cmgA1 ASN 125 HD22 -0.02 0.04 0.07 -0.04 7.74 7.79 2cmgA1 PHE 126 H 0.18 0.56 -0.40 -0.55 8.34 8.13 2cmgA1 PHE 126 HA 0.06 0.16 1.02 -0.75 4.62 5.11 2cmgA1 PHE 126 HB2 0.42 -0.09 0.02 -0.04 3.15 3.46 2cmgA1 PHE 126 HB3 0.05 0.20 0.16 -0.04 3.06 3.43 2cmgA1 PHE 126 HD2 0.06 0.06 -0.10 -0.04 7.28 7.25 2cmgA1 PHE 126 HE2 -0.14 -0.09 -0.12 -0.04 7.38 6.98 2cmgA1 PHE 126 HZ -0.43 -0.09 -0.15 -0.04 7.32 6.61 2cmgA1 THR 127 H -0.48 0.62 0.29 -0.55 8.28 8.15 2cmgA1 THR 127 HA -0.01 0.20 1.04 -0.75 4.39 4.87 2cmgA1 THR 127 HB 0.14 0.06 -0.06 -0.04 4.32 4.43 2cmgA1 THR 127 HG23 0.11 -0.01 0.09 -0.04 1.22 1.37 2cmgA1 HIS 128 H 0.08 0.20 0.11 -0.55 8.41 8.26 2cmgA1 HIS 128 HA -0.08 0.24 0.75 -0.75 4.63 4.79 2cmgA1 HIS 128 HB2 0.26 -0.01 0.04 -0.04 3.26 3.51 2cmgA1 HIS 128 HB3 0.14 0.02 0.11 -0.04 3.20 3.43 2cmgA1 HIS 128 HD2 0.28 -0.04 -0.09 -0.04 6.97 7.08 2cmgA1 HIS 128 HE1 0.09 -0.10 -0.22 -0.04 7.75 7.47 2cmgA1 ALA 129 H -0.52 0.58 0.38 -0.55 8.40 8.29 2cmgA1 ALA 129 HA 0.00 0.11 0.67 -0.75 4.34 4.37 2cmgA1 ALA 129 HB3 -0.07 0.02 -0.19 -0.04 1.41 1.14 2cmgA1 LYS 130 H 0.02 0.20 0.12 -0.55 8.42 8.20 2cmgA1 LYS 130 HA -0.02 0.17 0.26 -0.75 4.32 3.97 2cmgA1 LYS 130 HB2 0.05 0.02 0.12 -0.04 1.87 2.02 2cmgA1 LYS 130 HB3 0.05 -0.03 0.07 -0.04 1.79 1.84 2cmgA1 LYS 130 HG2 0.19 0.05 0.06 -0.04 1.46 1.71 2cmgA1 LYS 130 HG3 0.17 0.03 0.05 -0.04 1.46 1.67 2cmgA1 LYS 130 HD2 0.08 0.02 0.05 -0.04 1.69 1.80 2cmgA1 LYS 130 HD3 0.09 0.00 0.11 -0.04 1.68 1.84 2cmgA1 LYS 130 HE2 0.13 -0.05 0.08 -0.04 2.99 3.12 2cmgA1 LYS 130 HE3 0.12 0.03 0.03 -0.04 2.99 3.13 2cmgA1 GLN 131 H -0.03 0.22 -0.05 -0.55 8.47 8.06 2cmgA1 GLN 131 HA -0.06 0.14 0.54 -0.75 4.36 4.22 2cmgA1 GLN 131 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.13 2cmgA1 GLN 131 HB3 -0.02 0.12 -0.16 -0.04 2.02 1.92 2cmgA1 GLN 131 HG2 0.00 -0.01 -0.08 -0.04 2.40 2.27 2cmgA1 GLN 131 HG3 -0.01 -0.14 -0.14 -0.04 2.39 2.06 2cmgA1 GLN 131 HE21 0.00 0.06 -0.05 -0.04 6.97 6.94 2cmgA1 GLN 131 HE22 0.01 0.02 -0.07 -0.04 7.69 7.60 2cmgA1 LEU 132 H -0.05 0.17 0.06 -0.55 8.37 8.00 2cmgA1 LEU 132 HA -0.03 0.12 0.28 -0.75 4.35 3.96 2cmgA1 LEU 132 HB2 -0.03 -0.08 0.10 -0.04 1.64 1.59 2cmgA1 LEU 132 HB3 -0.01 0.12 -0.11 -0.04 1.64 1.60 2cmgA1 LEU 132 HG -0.07 -0.08 0.01 -0.04 1.64 1.46 2cmgA1 LEU 132 HD13 -0.04 0.02 -0.06 -0.04 0.93 0.81 2cmgA1 LEU 132 HD23 -0.03 0.03 -0.06 -0.04 0.89 0.79 2cmgA1 LEU 133 H -0.01 0.02 -0.21 -0.55 8.37 7.63 2cmgA1 LEU 133 HA -0.00 0.13 0.33 -0.75 4.35 4.06 2cmgA1 LEU 133 HB2 -0.01 -0.10 0.01 -0.04 1.64 1.51 2cmgA1 LEU 133 HB3 -0.00 0.06 -0.07 -0.04 1.64 1.60 2cmgA1 LEU 133 HG -0.00 0.07 0.03 -0.04 1.64 1.70 2cmgA1 LEU 133 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2cmgA1 LEU 133 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 2cmgA1 ASP 134 H -0.00 0.25 -0.47 -0.55 8.40 7.63 2cmgA1 ASP 134 HA 0.01 0.09 0.44 -0.75 4.63 4.41 2cmgA1 ASP 134 HB2 0.00 0.05 0.09 -0.04 2.71 2.81 2cmgA1 ASP 134 HB3 0.02 0.02 0.16 -0.04 2.70 2.86 2cmgA1 LEU 135 H 0.01 0.39 -0.57 -0.55 8.37 7.66 2cmgA1 LEU 135 HA 0.03 0.14 0.77 -0.75 4.35 4.54 2cmgA1 LEU 135 HB2 0.04 0.18 -0.00 -0.04 1.64 1.82 2cmgA1 LEU 135 HB3 0.07 0.03 -0.06 -0.04 1.64 1.65 2cmgA1 LEU 135 HG 0.04 -0.04 -0.12 -0.04 1.64 1.48 2cmgA1 LEU 135 HD13 0.04 0.03 -0.11 -0.04 0.93 0.85 2cmgA1 LEU 135 HD23 -0.02 -0.05 -0.35 -0.04 0.89 0.43 2cmgA1 ASP 136 H 0.02 0.12 0.07 -0.55 8.40 8.06 2cmgA1 ASP 136 HA -0.01 0.05 0.57 -0.75 4.63 4.49 2cmgA1 ASP 136 HB2 -0.03 -0.01 0.12 -0.04 2.71 2.74 2cmgA1 ASP 136 HB3 -0.03 0.05 0.00 -0.04 2.70 2.68 2cmgA1 ILE 137 H -0.02 0.12 0.15 -0.55 8.25 7.95 2cmgA1 ILE 137 HA -0.03 0.01 0.29 -0.75 4.18 3.70 2cmgA1 ILE 137 HB -0.03 -0.05 0.12 -0.04 1.89 1.89 2cmgA1 ILE 137 HG12 -0.02 0.01 0.04 -0.04 1.49 1.48 2cmgA1 ILE 137 HG13 -0.01 0.07 0.14 -0.04 1.21 1.37 2cmgA1 ILE 137 HG23 -0.04 -0.00 -0.14 -0.04 0.93 0.70 2cmgA1 ILE 137 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.84 2cmgA1 LYS 138 H -0.12 0.25 0.22 -0.55 8.42 8.21 2cmgA1 LYS 138 HA -0.14 0.00 0.44 -0.75 4.32 3.86 2cmgA1 LYS 138 HB2 -0.24 -0.02 0.10 -0.04 1.87 1.66 2cmgA1 LYS 138 HB3 -0.15 0.14 -0.06 -0.04 1.79 1.68 2cmgA1 LYS 138 HG2 -0.22 0.10 -0.09 -0.04 1.46 1.21 2cmgA1 LYS 138 HG3 -0.63 -0.04 -0.23 -0.04 1.46 0.51 2cmgA1 LYS 138 HD2 -0.15 -0.06 -0.08 -0.04 1.69 1.37 2cmgA1 LYS 138 HD3 -0.10 0.03 -0.15 -0.04 1.68 1.42 2cmgA1 LYS 138 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.93 2cmgA1 LYS 138 HE3 0.05 -0.04 -0.09 -0.04 2.99 2.87 2cmgA1 LYS 139 H -0.19 0.09 0.15 -0.55 8.42 7.91 2cmgA1 LYS 139 HA -0.17 0.34 0.88 -0.75 4.32 4.61 2cmgA1 LYS 139 HB2 -0.09 -0.10 0.06 -0.04 1.87 1.70 2cmgA1 LYS 139 HB3 -0.05 -0.02 -0.16 -0.04 1.79 1.53 2cmgA1 LYS 139 HG2 -0.04 -0.04 -0.21 -0.04 1.46 1.13 2cmgA1 LYS 139 HG3 -0.03 0.10 -0.34 -0.04 1.46 1.15 2cmgA1 LYS 139 HD2 -0.05 0.09 -0.11 -0.04 1.69 1.57 2cmgA1 LYS 139 HD3 -0.08 -0.07 -0.34 -0.04 1.68 1.15 2cmgA1 LYS 139 HE2 -0.08 -0.06 -0.01 -0.04 2.99 2.80 2cmgA1 LYS 139 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.83 2cmgA1 TYR 140 H 0.06 0.86 0.40 -0.55 8.29 9.06 2cmgA1 TYR 140 HA 0.00 0.12 0.96 -0.75 4.56 4.89 2cmgA1 TYR 140 HB2 -0.03 0.02 -0.05 -0.04 3.06 2.96 2cmgA1 TYR 140 HB3 -0.01 0.03 0.03 -0.04 2.98 2.99 2cmgA1 TYR 140 HD2 -0.00 -0.02 -0.28 -0.04 7.15 6.80 2cmgA1 TYR 140 HE2 0.01 -0.01 -0.11 -0.04 6.85 6.69 2cmgA1 ASP 141 H 0.14 0.81 0.51 -0.55 8.40 9.31 2cmgA1 ASP 141 HA 0.05 0.02 0.79 -0.75 4.63 4.74 2cmgA1 ASP 141 HB2 0.04 0.03 0.23 -0.04 2.71 2.97 2cmgA1 ASP 141 HB3 0.02 0.13 0.17 -0.04 2.70 2.98 2cmgA1 LEU 142 H 0.08 0.37 0.37 -0.55 8.37 8.64 2cmgA1 LEU 142 HA -0.13 0.36 1.03 -0.75 4.35 4.86 2cmgA1 LEU 142 HB2 -0.00 -0.06 0.05 -0.04 1.64 1.59 2cmgA1 LEU 142 HB3 -0.13 -0.02 -0.07 -0.04 1.64 1.37 2cmgA1 LEU 142 HG -0.08 0.06 -0.29 -0.04 1.64 1.29 2cmgA1 LEU 142 HD13 0.00 -0.01 -0.21 -0.04 0.93 0.68 2cmgA1 LEU 142 HD23 -0.32 0.04 0.01 -0.04 0.89 0.58 2cmgA1 ILE 143 H -0.22 0.57 0.36 -0.55 8.25 8.42 2cmgA1 ILE 143 HA -0.13 0.22 1.12 -0.75 4.18 4.65 2cmgA1 ILE 143 HB -0.06 0.01 0.11 -0.04 1.89 1.90 2cmgA1 ILE 143 HG12 -0.18 -0.01 -0.10 -0.04 1.49 1.16 2cmgA1 ILE 143 HG13 -0.05 -0.11 -0.56 -0.04 1.21 0.46 2cmgA1 ILE 143 HG23 -0.10 -0.03 -0.22 -0.04 0.93 0.54 2cmgA1 ILE 143 HD13 -0.12 0.00 -0.23 -0.04 0.88 0.49 2cmgA1 PHE 144 H 0.10 0.85 0.44 -0.55 8.34 9.18 2cmgA1 PHE 144 HA -0.01 0.42 1.13 -0.75 4.62 5.40 2cmgA1 PHE 144 HB2 -0.07 -0.03 0.23 -0.04 3.15 3.25 2cmgA1 PHE 144 HB3 -0.04 -0.08 -0.03 -0.04 3.06 2.87 2cmgA1 PHE 144 HD2 -0.06 0.04 -0.13 -0.04 7.28 7.09 2cmgA1 PHE 144 HE2 -0.07 0.04 -0.12 -0.04 7.38 7.19 2cmgA1 PHE 144 HZ -0.09 0.11 -0.06 -0.04 7.32 7.24 2cmgA1 CYS 145 H 0.01 0.65 0.31 -0.55 8.50 8.93 2cmgA1 CYS 145 HA 0.05 0.10 0.95 -0.75 4.58 4.93 2cmgA1 CYS 145 HB2 0.34 0.01 0.01 -0.04 2.97 3.28 2cmgA1 CYS 145 HB3 -0.04 0.04 0.30 -0.04 2.97 3.23 2cmgA1 LEU 146 H -0.01 0.53 0.10 -0.55 8.37 8.44 2cmgA1 LEU 146 HA 0.05 0.06 0.38 -0.75 4.35 4.09 2cmgA1 LEU 146 HB2 -0.02 0.12 -0.21 -0.04 1.64 1.49 2cmgA1 LEU 146 HB3 0.03 -0.10 0.14 -0.04 1.64 1.67 2cmgA1 LEU 146 HG -0.02 0.17 -0.07 -0.04 1.64 1.67 2cmgA1 LEU 146 HD13 -0.03 -0.07 -0.14 -0.04 0.93 0.66 2cmgA1 LEU 146 HD23 0.01 0.00 -0.13 -0.04 0.89 0.72 2cmgA1 GLN 147 H -0.00 0.22 -0.70 -0.55 8.47 7.44 2cmgA1 GLN 147 HA -0.01 0.11 0.73 -0.75 4.36 4.44 2cmgA1 GLN 147 HB2 0.00 0.20 -0.15 -0.04 2.15 2.16 2cmgA1 GLN 147 HB3 -0.00 -0.08 -0.10 -0.04 2.02 1.80 2cmgA1 GLN 147 HG2 -0.00 0.08 -0.04 -0.04 2.40 2.40 2cmgA1 GLN 147 HG3 0.01 0.00 0.10 -0.04 2.39 2.47 2cmgA1 GLN 147 HE21 0.00 -0.06 -0.01 -0.04 6.97 6.87 2cmgA1 GLN 147 HE22 0.00 0.05 -0.05 -0.04 7.69 7.65 2cmgA1 GLU 148 H -0.03 0.09 0.07 -0.55 8.60 8.19 2cmgA1 GLU 148 HA -0.06 0.35 0.64 -0.75 4.29 4.47 2cmgA1 GLU 148 HB2 -0.06 -0.03 0.03 -0.04 2.09 1.98 2cmgA1 GLU 148 HB3 -0.04 -0.10 0.14 -0.04 1.99 1.95 2cmgA1 GLU 148 HG2 -0.04 0.06 -0.20 -0.04 2.34 2.12 2cmgA1 GLU 148 HG3 -0.07 0.18 0.11 -0.04 2.34 2.52 2cmgA1 PRO 149 HA 0.02 -0.07 0.53 -0.51 4.44 4.41 2cmgA1 PRO 149 HB2 0.10 -0.01 -0.08 -0.04 2.28 2.25 2cmgA1 PRO 149 HB3 0.09 -0.01 0.02 -0.04 2.02 2.08 2cmgA1 PRO 149 HG2 0.05 0.03 0.08 -0.04 2.03 2.15 2cmgA1 PRO 149 HG3 0.11 0.05 0.05 -0.04 2.03 2.20 2cmgA1 PRO 149 HD2 -0.05 0.13 0.30 -0.04 3.68 4.02 2cmgA1 PRO 149 HD3 -0.03 0.44 0.46 -0.04 3.65 4.48 2cmgA1 ASP 150 H 0.02 0.02 0.16 -0.55 8.40 8.05 2cmgA1 ASP 150 HA -0.03 0.21 0.52 -0.75 4.63 4.58 2cmgA1 ASP 150 HB2 -0.06 -0.06 0.18 -0.04 2.71 2.73 2cmgA1 ASP 150 HB3 -0.00 0.12 0.13 -0.04 2.70 2.91 2cmgA1 ILE 151 H -0.13 0.17 0.14 -0.55 8.25 7.88 2cmgA1 ILE 151 HA -0.05 0.19 0.33 -0.75 4.18 3.90 2cmgA1 ILE 151 HB -0.12 0.10 0.04 -0.04 1.89 1.87 2cmgA1 ILE 151 HG12 -0.44 -0.07 0.11 -0.04 1.49 1.05 2cmgA1 ILE 151 HG13 -0.70 -0.01 -0.06 -0.04 1.21 0.40 2cmgA1 ILE 151 HG23 -0.09 0.02 0.08 -0.04 0.93 0.91 2cmgA1 ILE 151 HD13 -0.21 0.03 -0.01 -0.04 0.88 0.65 2cmgA1 HIS 152 H -0.36 0.05 -0.16 -0.55 8.41 7.40 2cmgA1 HIS 152 HA -0.01 0.13 0.36 -0.75 4.63 4.36 2cmgA1 HIS 152 HB2 -0.00 -0.07 0.03 -0.04 3.26 3.18 2cmgA1 HIS 152 HB3 -0.01 0.06 -0.02 -0.04 3.20 3.19 2cmgA1 HIS 152 HD2 -0.01 0.06 -0.02 -0.04 6.97 6.95 2cmgA1 HIS 152 HE1 -0.01 0.03 0.01 -0.04 7.75 7.75 2cmgA1 ARG 153 H 0.07 0.02 -0.24 -0.55 8.46 7.76 2cmgA1 ARG 153 HA 0.04 0.03 0.38 -0.75 4.34 4.03 2cmgA1 ARG 153 HB2 0.04 -0.10 0.11 -0.04 1.90 1.91 2cmgA1 ARG 153 HB3 0.05 0.13 0.04 -0.04 1.80 1.98 2cmgA1 ARG 153 HG2 0.03 -0.00 -0.02 -0.04 1.67 1.64 2cmgA1 ARG 153 HG3 0.05 0.07 -0.11 -0.04 1.67 1.63 2cmgA1 ARG 153 HD2 0.01 0.01 0.06 -0.04 3.22 3.25 2cmgA1 ARG 153 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 2cmgA1 ILE 154 H 0.05 0.46 -0.36 -0.55 8.25 7.85 2cmgA1 ILE 154 HA 0.13 -0.00 0.23 -0.75 4.18 3.78 2cmgA1 ILE 154 HB 0.04 0.11 0.09 -0.04 1.89 2.09 2cmgA1 ILE 154 HG12 0.22 -0.02 -0.12 -0.04 1.49 1.53 2cmgA1 ILE 154 HG13 0.09 0.08 -0.21 -0.04 1.21 1.13 2cmgA1 ILE 154 HG23 0.18 0.03 -0.24 -0.04 0.93 0.86 2cmgA1 ILE 154 HD13 0.05 -0.00 -0.28 -0.04 0.88 0.60 2cmgA1 ASP 155 H 0.01 0.52 -0.05 -0.55 8.40 8.33 2cmgA1 ASP 155 HA -0.05 0.07 0.37 -0.75 4.63 4.27 2cmgA1 ASP 155 HB2 -0.01 0.02 0.09 -0.04 2.71 2.78 2cmgA1 ASP 155 HB3 0.02 0.01 0.13 -0.04 2.70 2.82 2cmgA1 GLY 156 H 0.01 0.40 -0.22 -0.55 8.43 8.07 2cmgA1 GLY 156 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 2cmgA1 GLY 156 HA3 -0.01 -0.01 0.28 -0.51 4.01 3.75 2cmgA1 LEU 157 H -0.07 0.47 -0.04 -0.55 8.37 8.19 2cmgA1 LEU 157 HA -0.10 -0.01 0.31 -0.75 4.35 3.79 2cmgA1 LEU 157 HB2 -0.42 0.12 0.01 -0.04 1.64 1.30 2cmgA1 LEU 157 HB3 -0.43 -0.04 -0.05 -0.04 1.64 1.07 2cmgA1 LEU 157 HG -0.07 0.18 0.08 -0.04 1.64 1.79 2cmgA1 LEU 157 HD13 0.04 -0.03 -0.13 -0.04 0.93 0.77 2cmgA1 LEU 157 HD23 -0.09 -0.03 -0.07 -0.04 0.89 0.65 2cmgA1 LYS 158 H -0.10 0.53 -0.37 -0.55 8.42 7.93 2cmgA1 LYS 158 HA 0.02 -0.03 0.33 -0.75 4.32 3.88 2cmgA1 LYS 158 HB2 -0.13 -0.02 0.03 -0.04 1.87 1.71 2cmgA1 LYS 158 HB3 -0.08 0.19 0.21 -0.04 1.79 2.07 2cmgA1 LYS 158 HG2 0.05 -0.04 -0.11 -0.04 1.46 1.32 2cmgA1 LYS 158 HG3 -0.40 0.02 -0.05 -0.04 1.46 1.00 2cmgA1 LYS 158 HD2 -0.09 -0.08 0.01 -0.04 1.69 1.49 2cmgA1 LYS 158 HD3 -0.04 0.05 -0.14 -0.04 1.68 1.52 2cmgA1 LYS 158 HE2 -0.08 0.07 -0.00 -0.04 2.99 2.93 2cmgA1 LYS 158 HE3 -0.05 -0.07 -0.03 -0.04 2.99 2.80 2cmgA1 ARG 159 H -0.02 0.48 -0.23 -0.55 8.46 8.13 2cmgA1 ARG 159 HA 0.01 0.07 0.49 -0.75 4.34 4.16 2cmgA1 ARG 159 HB2 -0.01 0.11 0.12 -0.04 1.90 2.07 2cmgA1 ARG 159 HB3 -0.02 -0.09 0.19 -0.04 1.80 1.83 2cmgA1 ARG 159 HG2 -0.03 -0.03 0.01 -0.04 1.67 1.59 2cmgA1 ARG 159 HG3 -0.02 0.24 0.07 -0.04 1.67 1.91 2cmgA1 ARG 159 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.08 2cmgA1 ARG 159 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2cmgA1 MET 160 H 0.03 0.45 -0.67 -0.55 8.47 7.72 2cmgA1 MET 160 HA 0.01 0.15 0.91 -0.75 4.52 4.84 2cmgA1 MET 160 HB2 0.08 0.11 0.04 -0.04 2.15 2.34 2cmgA1 MET 160 HB3 0.19 -0.06 0.19 -0.04 2.03 2.30 2cmgA1 MET 160 HG2 0.02 0.02 -0.06 -0.04 2.63 2.57 2cmgA1 MET 160 HG3 0.01 0.08 -0.41 -0.04 2.56 2.21 2cmgA1 MET 160 HE3 0.11 0.02 -0.03 -0.04 2.10 2.15 2cmgA1 LEU 161 H 0.12 0.40 0.06 -0.55 8.37 8.40 2cmgA1 LEU 161 HA 0.12 0.07 0.78 -0.75 4.35 4.56 2cmgA1 LEU 161 HB2 0.05 -0.02 -0.00 -0.04 1.64 1.63 2cmgA1 LEU 161 HB3 0.39 0.12 0.11 -0.04 1.64 2.22 2cmgA1 LEU 161 HG 0.20 0.08 -0.15 -0.04 1.64 1.72 2cmgA1 LEU 161 HD13 -0.00 -0.01 -0.19 -0.04 0.93 0.69 2cmgA1 LEU 161 HD23 -0.18 -0.01 -0.29 -0.04 0.89 0.37 2cmgA1 LYS 162 H 0.10 0.53 0.27 -0.55 8.42 8.77 2cmgA1 LYS 162 HA 0.03 0.11 0.44 -0.75 4.32 4.14 2cmgA1 LYS 162 HB2 0.06 0.01 0.09 -0.04 1.87 2.00 2cmgA1 LYS 162 HB3 0.03 -0.17 0.14 -0.04 1.79 1.74 2cmgA1 LYS 162 HG2 -0.01 -0.02 -0.10 -0.04 1.46 1.29 2cmgA1 LYS 162 HG3 0.02 0.23 -0.28 -0.04 1.46 1.39 2cmgA1 LYS 162 HD2 0.02 -0.01 -0.10 -0.04 1.69 1.56 2cmgA1 LYS 162 HD3 0.00 -0.04 -0.04 -0.04 1.68 1.56 2cmgA1 LYS 162 HE2 -0.04 0.03 -0.11 -0.04 2.99 2.83 2cmgA1 LYS 162 HE3 -0.01 0.00 -0.26 -0.04 2.99 2.68 2cmgA1 GLU 163 H 0.01 0.10 0.15 -0.55 8.60 8.32 2cmgA1 GLU 163 HA -0.06 0.13 0.42 -0.75 4.29 4.03 2cmgA1 GLU 163 HB2 0.02 -0.12 0.19 -0.04 2.09 2.14 2cmgA1 GLU 163 HB3 0.00 0.05 0.06 -0.04 1.99 2.06 2cmgA1 GLU 163 HG2 -0.02 0.01 0.07 -0.04 2.34 2.36 2cmgA1 GLU 163 HG3 -0.06 0.06 0.09 -0.04 2.34 2.39 2cmgA1 ASP 164 H 0.07 0.05 -0.03 -0.55 8.40 7.94 2cmgA1 ASP 164 HA 0.13 0.11 0.75 -0.75 4.63 4.86 2cmgA1 ASP 164 HB2 0.06 0.04 0.23 -0.04 2.71 3.00 2cmgA1 ASP 164 HB3 0.06 -0.02 0.09 -0.04 2.70 2.79 2cmgA1 GLY 165 H 0.17 0.25 -0.79 -0.55 8.43 7.51 2cmgA1 GLY 165 HA2 0.04 0.13 0.51 -0.51 4.01 4.17 2cmgA1 GLY 165 HA3 0.09 -0.02 0.35 -0.51 4.01 3.91 2cmgA1 VAL 166 H -0.07 0.51 0.34 -0.55 8.24 8.48 2cmgA1 VAL 166 HA -0.24 0.22 1.01 -0.75 4.13 4.38 2cmgA1 VAL 166 HB -0.22 -0.07 0.07 -0.04 2.12 1.86 2cmgA1 VAL 166 HG13 -0.81 0.00 -0.16 -0.04 0.97 -0.04 2cmgA1 VAL 166 HG23 -0.03 0.02 -0.23 -0.04 0.95 0.67 2cmgA1 PHE 167 H -0.40 0.93 0.36 -0.55 8.34 8.69 2cmgA1 PHE 167 HA -0.39 0.16 1.10 -0.75 4.62 4.73 2cmgA1 PHE 167 HB2 -0.38 -0.01 -0.08 -0.04 3.15 2.63 2cmgA1 PHE 167 HB3 -0.75 -0.00 0.14 -0.04 3.06 2.40 2cmgA1 PHE 167 HD2 -0.35 0.18 0.03 -0.04 7.28 7.10 2cmgA1 PHE 167 HE2 -0.04 -0.07 -0.19 -0.04 7.38 7.03 2cmgA1 PHE 167 HZ -0.04 -0.09 -0.10 -0.04 7.32 7.05 2cmgA1 ILE 168 H -0.44 0.46 0.35 -0.55 8.25 8.07 2cmgA1 ILE 168 HA -0.32 0.36 1.20 -0.75 4.18 4.67 2cmgA1 ILE 168 HB -0.50 -0.05 0.14 -0.04 1.89 1.44 2cmgA1 ILE 168 HG12 0.11 -0.02 -0.06 -0.04 1.49 1.49 2cmgA1 ILE 168 HG13 -0.06 0.06 0.00 -0.04 1.21 1.18 2cmgA1 ILE 168 HG23 0.26 -0.02 -0.14 -0.04 0.93 0.99 2cmgA1 ILE 168 HD13 -0.47 -0.03 -0.23 -0.04 0.88 0.11 2cmgA1 SER 169 H -0.27 0.62 0.43 -0.55 8.46 8.69 2cmgA1 SER 169 HA -0.18 0.18 0.95 -0.75 4.49 4.69 2cmgA1 SER 169 HB2 -0.26 0.07 0.21 -0.04 3.95 3.92 2cmgA1 SER 169 HB3 -0.87 -0.03 -0.07 -0.04 3.93 2.92 2cmgA1 VAL 170 H -0.09 0.34 0.15 -0.55 8.24 8.09 2cmgA1 VAL 170 HA -0.17 0.24 1.03 -0.75 4.13 4.47 2cmgA1 VAL 170 HB -0.07 -0.10 -0.22 -0.04 2.12 1.69 2cmgA1 VAL 170 HG13 -0.23 0.06 0.06 -0.04 0.97 0.82 2cmgA1 VAL 170 HG23 0.08 0.03 -0.09 -0.04 0.95 0.94 2cmgA1 ALA 171 H -0.31 0.60 0.15 -0.55 8.40 8.29 2cmgA1 ALA 171 HA -0.12 0.08 0.55 -0.75 4.34 4.10 2cmgA1 ALA 171 HB3 -0.16 -0.00 -0.16 -0.04 1.41 1.04 2cmgA1 LYS 172 H -0.09 0.10 0.04 -0.55 8.42 7.92 2cmgA1 LYS 172 HA -0.06 0.26 0.82 -0.75 4.32 4.58 2cmgA1 LYS 172 HB2 -0.03 -0.06 0.00 -0.04 1.87 1.75 2cmgA1 LYS 172 HB3 0.00 0.04 0.10 -0.04 1.79 1.89 2cmgA1 LYS 172 HG2 -0.05 -0.05 -0.07 -0.04 1.46 1.25 2cmgA1 LYS 172 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 2cmgA1 LYS 172 HD2 -0.01 0.04 0.09 -0.04 1.69 1.77 2cmgA1 LYS 172 HD3 -0.04 0.09 0.03 -0.04 1.68 1.72 2cmgA1 LYS 172 HE2 -0.02 0.04 0.03 -0.04 2.99 3.00 2cmgA1 LYS 172 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 2cmgA1 HIS 173 H 0.08 0.25 -0.00 -0.55 8.41 8.19 2cmgA1 HIS 173 HA -0.05 0.23 0.33 -0.75 4.63 4.39 2cmgA1 HIS 173 HB2 -0.03 -0.00 -0.10 -0.04 3.26 3.09 2cmgA1 HIS 173 HB3 0.00 -0.15 0.09 -0.04 3.20 3.10 2cmgA1 HIS 173 HD2 -0.01 0.22 0.02 -0.04 6.97 7.15 2cmgA1 HIS 173 HE1 0.03 0.01 -0.00 -0.04 7.75 7.74 2cmgA1 PRO 174 HA 0.10 0.04 0.06 -0.51 4.44 4.13 2cmgA1 PRO 174 HB2 0.23 0.02 -0.00 -0.04 2.28 2.50 2cmgA1 PRO 174 HB3 0.19 0.08 0.02 -0.04 2.02 2.27 2cmgA1 PRO 174 HG2 -0.17 0.00 -0.06 -0.04 2.03 1.76 2cmgA1 PRO 174 HG3 -0.00 0.15 -0.01 -0.04 2.03 2.13 2cmgA1 PRO 174 HD2 -0.57 0.08 0.17 -0.04 3.68 3.31 2cmgA1 PRO 174 HD3 -0.13 0.30 0.19 -0.04 3.65 3.98 2cmgA1 LEU 175 H -0.36 0.09 -0.44 -0.55 8.37 7.11 2cmgA1 LEU 175 HA -0.02 0.11 0.41 -0.75 4.35 4.10 2cmgA1 LEU 175 HB2 -0.07 0.03 0.05 -0.04 1.64 1.61 2cmgA1 LEU 175 HB3 0.35 -0.05 0.05 -0.04 1.64 1.94 2cmgA1 LEU 175 HG 0.20 0.03 -0.02 -0.04 1.64 1.81 2cmgA1 LEU 175 HD13 0.09 0.00 -0.15 -0.04 0.93 0.84 2cmgA1 LEU 175 HD23 0.03 0.01 0.02 -0.04 0.89 0.90 2cmgA1 LEU 176 H 0.16 0.10 -0.10 -0.55 8.37 7.99 2cmgA1 LEU 176 HA 0.09 0.20 0.75 -0.75 4.35 4.63 2cmgA1 LEU 176 HB2 0.12 -0.05 0.06 -0.04 1.64 1.73 2cmgA1 LEU 176 HB3 0.08 0.06 -0.00 -0.04 1.64 1.73 2cmgA1 LEU 176 HG 0.06 -0.00 0.05 -0.04 1.64 1.71 2cmgA1 LEU 176 HD13 0.06 0.02 -0.09 -0.04 0.93 0.88 2cmgA1 LEU 176 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 2cmgA1 GLU 177 H 0.10 0.20 -0.32 -0.55 8.60 8.03 2cmgA1 GLU 177 HA 0.06 0.16 0.80 -0.75 4.29 4.56 2cmgA1 GLU 177 HB2 0.05 0.18 0.08 -0.04 2.09 2.36 2cmgA1 GLU 177 HB3 0.01 -0.17 0.18 -0.04 1.99 1.97 2cmgA1 GLU 177 HG2 0.03 0.16 -0.03 -0.04 2.34 2.46 2cmgA1 GLU 177 HG3 0.05 -0.01 -0.24 -0.04 2.34 2.10 2cmgA1 HIS 178 H 0.35 0.28 -0.16 -0.55 8.41 8.34 2cmgA1 HIS 178 HA 0.21 0.04 0.35 -0.75 4.63 4.47 2cmgA1 HIS 178 HB2 -0.10 0.01 0.05 -0.04 3.26 3.18 2cmgA1 HIS 178 HB3 -0.04 0.28 0.13 -0.04 3.20 3.52 2cmgA1 HIS 178 HD2 -0.06 0.03 -0.14 -0.04 6.97 6.76 2cmgA1 HIS 178 HE1 -0.00 0.03 -0.01 -0.04 7.75 7.72 2cmgA1 VAL 179 H -0.58 0.10 -0.24 -0.55 8.24 6.97 2cmgA1 VAL 179 HA -0.18 0.13 0.39 -0.75 4.13 3.71 2cmgA1 VAL 179 HB -0.16 -0.05 0.05 -0.04 2.12 1.92 2cmgA1 VAL 179 HG13 -0.07 0.02 -0.08 -0.04 0.97 0.79 2cmgA1 VAL 179 HG23 -0.46 0.01 0.02 -0.04 0.95 0.48 2cmgA1 SER 180 H -0.07 0.11 -0.18 -0.55 8.46 7.79 2cmgA1 SER 180 HA -0.04 0.04 0.35 -0.75 4.49 4.09 2cmgA1 SER 180 HB2 -0.03 0.00 0.11 -0.04 3.95 3.99 2cmgA1 SER 180 HB3 -0.02 0.17 0.13 -0.04 3.93 4.17 2cmgA1 MET 181 H 0.01 0.41 -0.20 -0.55 8.47 8.15 2cmgA1 MET 181 HA -0.11 -0.03 0.34 -0.75 4.52 3.96 2cmgA1 MET 181 HB2 -0.03 0.03 -0.06 -0.04 2.15 2.06 2cmgA1 MET 181 HB3 0.15 0.05 0.03 -0.04 2.03 2.23 2cmgA1 MET 181 HG2 -0.16 -0.01 -0.05 -0.04 2.63 2.37 2cmgA1 MET 181 HG3 -0.68 0.04 -0.28 -0.04 2.56 1.60 2cmgA1 MET 181 HE3 -0.14 0.07 0.02 -0.04 2.10 2.01 2cmgA1 GLN 182 H 0.08 0.50 -0.33 -0.55 8.47 8.18 2cmgA1 GLN 182 HA -0.20 0.05 0.42 -0.75 4.36 3.88 2cmgA1 GLN 182 HB2 0.49 0.01 0.07 -0.04 2.15 2.68 2cmgA1 GLN 182 HB3 0.10 0.07 0.18 -0.04 2.02 2.33 2cmgA1 GLN 182 HG2 0.07 -0.02 -0.20 -0.04 2.40 2.20 2cmgA1 GLN 182 HG3 0.21 0.02 -0.02 -0.04 2.39 2.56 2cmgA1 GLN 182 HE21 0.11 -0.06 -0.01 -0.04 6.97 6.97 2cmgA1 GLN 182 HE22 0.20 0.16 -0.04 -0.04 7.69 7.96 2cmgA1 ASN 183 H -0.03 0.54 -0.08 -0.55 8.53 8.41 2cmgA1 ASN 183 HA -0.02 0.05 0.52 -0.75 4.76 4.56 2cmgA1 ASN 183 HB2 -0.02 -0.02 0.11 -0.04 2.88 2.90 2cmgA1 ASN 183 HB3 -0.04 0.12 0.21 -0.04 2.79 3.04 2cmgA1 ASN 183 HD21 -0.03 -0.05 -0.05 -0.04 7.03 6.86 2cmgA1 ASN 183 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.65 2cmgA1 ALA 184 H -0.07 0.60 0.02 -0.55 8.40 8.41 2cmgA1 ALA 184 HA -0.05 -0.01 0.31 -0.75 4.34 3.84 2cmgA1 ALA 184 HB3 -0.10 0.02 0.04 -0.04 1.41 1.33 2cmgA1 LEU 185 H -0.14 0.49 -0.42 -0.55 8.37 7.76 2cmgA1 LEU 185 HA -0.08 0.02 0.43 -0.75 4.35 3.97 2cmgA1 LEU 185 HB2 -0.23 0.08 0.10 -0.04 1.64 1.55 2cmgA1 LEU 185 HB3 -0.13 0.08 -0.07 -0.04 1.64 1.48 2cmgA1 LEU 185 HG -0.27 -0.02 -0.04 -0.04 1.64 1.27 2cmgA1 LEU 185 HD13 -0.68 -0.02 -0.08 -0.04 0.93 0.10 2cmgA1 LEU 185 HD23 -0.11 0.02 -0.19 -0.04 0.89 0.57 2cmgA1 LYS 186 H -0.05 0.30 -0.29 -0.55 8.42 7.83 2cmgA1 LYS 186 HA 0.00 0.08 0.53 -0.75 4.32 4.17 2cmgA1 LYS 186 HB2 -0.00 0.10 0.21 -0.04 1.87 2.13 2cmgA1 LYS 186 HB3 -0.01 0.08 0.32 -0.04 1.79 2.13 2cmgA1 LYS 186 HG2 -0.00 -0.05 -0.13 -0.04 1.46 1.24 2cmgA1 LYS 186 HG3 0.01 0.03 0.08 -0.04 1.46 1.54 2cmgA1 LYS 186 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2cmgA1 LYS 186 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.61 2cmgA1 LYS 186 HE2 0.00 0.03 0.00 -0.04 2.99 2.99 2cmgA1 LYS 186 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 2cmgA1 ASN 187 H -0.02 0.63 -0.01 -0.55 8.53 8.59 2cmgA1 ASN 187 HA 0.00 -0.01 0.41 -0.75 4.76 4.41 2cmgA1 ASN 187 HB2 -0.00 0.15 0.07 -0.04 2.88 3.06 2cmgA1 ASN 187 HB3 0.01 -0.07 -0.04 -0.04 2.79 2.64 2cmgA1 ASN 187 HD21 -0.03 -0.09 -0.05 -0.04 7.03 6.83 2cmgA1 ASN 187 HD22 -0.03 0.07 -0.06 -0.04 7.74 7.69 2cmgA1 MET 188 H 0.02 0.39 -0.32 -0.55 8.47 8.02 2cmgA1 MET 188 HA 0.24 0.02 0.48 -0.75 4.52 4.51 2cmgA1 MET 188 HB2 0.01 0.11 0.11 -0.04 2.15 2.34 2cmgA1 MET 188 HB3 0.06 -0.02 -0.00 -0.04 2.03 2.03 2cmgA1 MET 188 HG2 0.02 0.02 -0.02 -0.04 2.63 2.60 2cmgA1 MET 188 HG3 -0.09 -0.05 -0.08 -0.04 2.56 2.30 2cmgA1 MET 188 HE3 -0.47 -0.01 -0.10 -0.04 2.10 1.48 2cmgA1 GLY 189 H 0.05 0.34 -0.30 -0.55 8.43 7.97 2cmgA1 GLY 189 HA2 0.10 0.15 0.59 -0.51 4.01 4.34 2cmgA1 GLY 189 HA3 0.05 0.12 0.37 -0.51 4.01 4.04 2cmgA1 GLY 190 H 0.03 0.41 0.01 -0.55 8.43 8.33 2cmgA1 GLY 190 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 2cmgA1 GLY 190 HA3 0.00 -0.04 0.31 -0.51 4.01 3.77 2cmgA1 VAL 191 H 0.01 0.05 -1.02 -0.55 8.24 6.73 2cmgA1 VAL 191 HA -0.12 0.16 0.95 -0.75 4.13 4.36 2cmgA1 VAL 191 HB -0.28 0.07 -0.06 -0.04 2.12 1.81 2cmgA1 VAL 191 HG13 -0.54 -0.02 -0.06 -0.04 0.97 0.30 2cmgA1 VAL 191 HG23 -0.08 -0.03 -0.20 -0.04 0.95 0.61 2cmgA1 PHE 192 H 0.12 0.35 0.11 -0.55 8.34 8.37 2cmgA1 PHE 192 HA 0.02 0.13 1.00 -0.75 4.62 5.02 2cmgA1 PHE 192 HB2 -0.03 0.16 0.15 -0.04 3.15 3.39 2cmgA1 PHE 192 HB3 -0.10 0.08 0.25 -0.04 3.06 3.25 2cmgA1 PHE 192 HD2 -0.36 0.13 -0.06 -0.04 7.28 6.94 2cmgA1 PHE 192 HE2 -0.27 -0.03 -0.09 -0.04 7.38 6.95 2cmgA1 PHE 192 HZ -0.20 -0.05 -0.10 -0.04 7.32 6.93 2cmgA1 SER 193 H 0.21 0.22 0.28 -0.55 8.46 8.62 2cmgA1 SER 193 HA 0.10 0.16 0.68 -0.75 4.49 4.68 2cmgA1 SER 193 HB2 0.09 -0.07 0.15 -0.04 3.95 4.08 2cmgA1 SER 193 HB3 0.11 -0.02 0.09 -0.04 3.93 4.08 2cmgA1 VAL 194 H 0.15 0.24 -0.25 -0.55 8.24 7.84 2cmgA1 VAL 194 HA 0.08 0.12 0.62 -0.75 4.13 4.20 2cmgA1 VAL 194 HB 0.06 -0.12 0.00 -0.04 2.12 2.02 2cmgA1 VAL 194 HG13 0.07 0.05 -0.09 -0.04 0.97 0.97 2cmgA1 VAL 194 HG23 0.13 0.02 -0.35 -0.04 0.95 0.71 2cmgA1 ALA 195 H 0.05 0.28 0.15 -0.55 8.40 8.33 2cmgA1 ALA 195 HA -0.01 0.16 0.73 -0.75 4.34 4.46 2cmgA1 ALA 195 HB3 0.03 0.04 -0.02 -0.04 1.41 1.42 2cmgA1 MET 196 H 0.11 0.71 0.29 -0.55 8.47 9.03 2cmgA1 MET 196 HA 0.06 0.22 1.12 -0.75 4.52 5.17 2cmgA1 MET 196 HB2 0.03 -0.03 0.15 -0.04 2.15 2.25 2cmgA1 MET 196 HB3 0.11 0.11 0.03 -0.04 2.03 2.24 2cmgA1 MET 196 HG2 0.00 0.01 -0.05 -0.04 2.63 2.54 2cmgA1 MET 196 HG3 -0.02 0.07 -0.16 -0.04 2.56 2.41 2cmgA1 MET 196 HE3 -0.53 -0.03 0.09 -0.04 2.10 1.59 2cmgA1 PRO 197 HA -0.03 0.26 0.81 -0.51 4.44 4.97 2cmgA1 PRO 197 HB2 -0.04 -0.02 0.05 -0.04 2.28 2.23 2cmgA1 PRO 197 HB3 -0.16 -0.01 0.09 -0.04 2.02 1.89 2cmgA1 PRO 197 HG2 0.14 0.07 0.07 -0.04 2.03 2.26 2cmgA1 PRO 197 HG3 -0.03 -0.01 0.05 -0.04 2.03 2.00 2cmgA1 PRO 197 HD2 0.11 0.09 0.27 -0.04 3.68 4.12 2cmgA1 PRO 197 HD3 -0.03 0.18 0.20 -0.04 3.65 3.96 2cmgA1 PHE 198 H -0.27 0.45 0.29 -0.55 8.34 8.25 2cmgA1 PHE 198 HA -0.10 0.32 0.55 -0.75 4.62 4.63 2cmgA1 PHE 198 HB2 -0.71 0.02 -0.11 -0.04 3.15 2.31 2cmgA1 PHE 198 HB3 -1.03 0.08 -0.28 -0.04 3.06 1.78 2cmgA1 PHE 198 HD2 -0.03 0.12 -0.35 -0.04 7.28 6.99 2cmgA1 PHE 198 HE2 -0.25 -0.03 -0.30 -0.04 7.38 6.75 2cmgA1 PHE 198 HZ -0.09 -0.04 -0.15 -0.04 7.32 7.00 2cmgA1 VAL 199 H 0.15 0.57 0.29 -0.55 8.24 8.70 2cmgA1 VAL 199 HA 0.31 0.13 0.90 -0.75 4.13 4.71 2cmgA1 VAL 199 HB 0.24 -0.07 0.14 -0.04 2.12 2.39 2cmgA1 VAL 199 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.87 2cmgA1 VAL 199 HG23 0.14 0.03 -0.16 -0.04 0.95 0.93 2cmgA1 ALA 200 H 0.28 0.19 0.09 -0.55 8.40 8.42 2cmgA1 ALA 200 HA 0.22 0.25 0.85 -0.75 4.34 4.90 2cmgA1 ALA 200 HB3 0.16 -0.00 0.04 -0.04 1.41 1.57 2cmgA1 PRO 201 HA 0.13 -0.02 0.34 -0.51 4.44 4.38 2cmgA1 PRO 201 HB2 0.11 -0.01 0.01 -0.04 2.28 2.34 2cmgA1 PRO 201 HB3 0.08 0.02 -0.00 -0.04 2.02 2.07 2cmgA1 PRO 201 HG2 0.05 0.13 0.05 -0.04 2.03 2.22 2cmgA1 PRO 201 HG3 0.08 0.10 -0.12 -0.04 2.03 2.05 2cmgA1 PRO 201 HD2 0.27 0.03 0.17 -0.04 3.68 4.10 2cmgA1 PRO 201 HD3 0.15 0.58 0.31 -0.04 3.65 4.64 2cmgA1 LEU 202 H 0.11 0.14 0.12 -0.55 8.37 8.19 2cmgA1 LEU 202 HA 0.09 -0.00 0.33 -0.75 4.35 4.01 2cmgA1 LEU 202 HB2 0.22 0.34 0.03 -0.04 1.64 2.18 2cmgA1 LEU 202 HB3 0.13 -0.04 0.16 -0.04 1.64 1.84 2cmgA1 LEU 202 HG 0.08 -0.02 -0.03 -0.04 1.64 1.63 2cmgA1 LEU 202 HD13 0.07 -0.04 -0.28 -0.04 0.93 0.64 2cmgA1 LEU 202 HD23 0.09 0.01 -0.03 -0.04 0.89 0.91 2cmgA1 ARG 203 H 0.12 0.53 -0.42 -0.55 8.46 8.13 2cmgA1 ARG 203 HA 0.03 0.08 0.68 -0.75 4.34 4.39 2cmgA1 ARG 203 HB2 0.09 0.35 0.15 -0.04 1.90 2.45 2cmgA1 ARG 203 HB3 0.05 -0.08 0.16 -0.04 1.80 1.88 2cmgA1 ARG 203 HG2 0.00 -0.04 -0.02 -0.04 1.67 1.57 2cmgA1 ARG 203 HG3 0.01 0.09 -0.12 -0.04 1.67 1.60 2cmgA1 ARG 203 HD2 -0.06 -0.09 -0.07 -0.04 3.22 2.96 2cmgA1 ARG 203 HD3 0.06 0.03 -0.02 -0.04 3.22 3.24 2cmgA1 ILE 204 H 0.02 0.43 -0.08 -0.55 8.25 8.07 2cmgA1 ILE 204 HA -0.02 0.10 0.34 -0.75 4.18 3.85 2cmgA1 ILE 204 HB -0.01 0.00 0.08 -0.04 1.89 1.93 2cmgA1 ILE 204 HG12 -0.01 -0.01 -0.15 -0.04 1.49 1.28 2cmgA1 ILE 204 HG13 -0.00 0.01 -0.01 -0.04 1.21 1.17 2cmgA1 ILE 204 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 2cmgA1 ILE 204 HD13 0.01 -0.02 0.13 -0.04 0.88 0.95 2cmgA1 LEU 205 H -0.00 0.04 -0.54 -0.55 8.37 7.32 2cmgA1 LEU 205 HA 0.03 0.21 0.78 -0.75 4.35 4.62 2cmgA1 LEU 205 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.62 2cmgA1 LEU 205 HB3 0.13 -0.01 0.15 -0.04 1.64 1.87 2cmgA1 LEU 205 HG -0.07 -0.01 -0.03 -0.04 1.64 1.49 2cmgA1 LEU 205 HD13 0.01 0.03 -0.14 -0.04 0.93 0.80 2cmgA1 LEU 205 HD23 -0.05 -0.04 -0.09 -0.04 0.89 0.67 2cmgA1 SER 206 H -0.04 0.35 -0.41 -0.55 8.46 7.82 2cmgA1 SER 206 HA 0.01 0.07 0.67 -0.75 4.49 4.48 2cmgA1 SER 206 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.94 2cmgA1 SER 206 HB3 0.04 0.02 -0.23 -0.04 3.93 3.72 2cmgA1 ASN 207 H -0.04 0.21 0.05 -0.55 8.53 8.21 2cmgA1 ASN 207 HA -0.15 0.10 0.67 -0.75 4.76 4.63 2cmgA1 ASN 207 HB2 -0.03 0.01 0.14 -0.04 2.88 2.96 2cmgA1 ASN 207 HB3 -0.02 0.06 0.24 -0.04 2.79 3.04 2cmgA1 ASN 207 HD21 0.02 -0.03 0.16 -0.04 7.03 7.14 2cmgA1 ASN 207 HD22 -0.01 0.06 0.21 -0.04 7.74 7.97 2cmgA1 LYS 208 H -0.07 0.39 -0.65 -0.55 8.42 7.52 2cmgA1 LYS 208 HA -0.14 0.23 0.95 -0.75 4.32 4.61 2cmgA1 LYS 208 HB2 -0.09 -0.08 -0.11 -0.04 1.87 1.55 2cmgA1 LYS 208 HB3 -0.12 -0.03 -0.00 -0.04 1.79 1.60 2cmgA1 LYS 208 HG2 -0.54 0.13 -0.02 -0.04 1.46 0.99 2cmgA1 LYS 208 HG3 -0.20 0.07 0.12 -0.04 1.46 1.41 2cmgA1 LYS 208 HD2 -0.05 -0.03 0.01 -0.04 1.69 1.58 2cmgA1 LYS 208 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.56 2cmgA1 LYS 208 HE2 0.08 0.02 -0.03 -0.04 2.99 3.01 2cmgA1 LYS 208 HE3 -0.05 0.05 0.02 -0.04 2.99 2.97 2cmgA1 GLY 209 H -0.34 0.50 0.02 -0.55 8.43 8.06 2cmgA1 GLY 209 HA2 -0.30 0.17 0.88 -0.51 4.01 4.25 2cmgA1 GLY 209 HA3 -0.23 0.14 0.11 -0.51 4.01 3.52 2cmgA1 TYR 210 H -0.37 0.51 0.37 -0.55 8.29 8.25 2cmgA1 TYR 210 HA -0.36 0.14 1.02 -0.75 4.56 4.61 2cmgA1 TYR 210 HB2 -2.59 0.02 -0.07 -0.04 3.06 0.38 2cmgA1 TYR 210 HB3 -0.81 0.05 0.08 -0.04 2.98 2.26 2cmgA1 TYR 210 HD2 -0.20 0.12 -0.20 -0.04 7.15 6.83 2cmgA1 TYR 210 HE2 0.02 -0.08 -0.15 -0.04 6.85 6.59 2cmgA1 ILE 211 H -0.22 0.66 0.34 -0.55 8.25 8.48 2cmgA1 ILE 211 HA -0.09 0.24 0.84 -0.75 4.18 4.42 2cmgA1 ILE 211 HB -0.21 -0.06 -0.05 -0.04 1.89 1.53 2cmgA1 ILE 211 HG12 -0.15 0.04 -0.18 -0.04 1.49 1.17 2cmgA1 ILE 211 HG13 -0.20 -0.09 -0.75 -0.04 1.21 0.13 2cmgA1 ILE 211 HG23 -0.10 0.01 -0.31 -0.04 0.93 0.49 2cmgA1 ILE 211 HD13 -0.14 0.01 -0.31 -0.04 0.88 0.39 2cmgA1 TYR 212 H 0.31 0.91 0.30 -0.55 8.29 9.26 2cmgA1 TYR 212 HA 0.04 0.11 0.92 -0.75 4.56 4.87 2cmgA1 TYR 212 HB2 0.49 -0.04 -0.02 -0.04 3.06 3.45 2cmgA1 TYR 212 HB3 0.28 -0.00 0.19 -0.04 2.98 3.41 2cmgA1 TYR 212 HD2 -0.04 -0.05 -0.24 -0.04 7.15 6.78 2cmgA1 TYR 212 HE2 -0.04 0.11 -0.29 -0.04 6.85 6.58 2cmgA1 ALA 213 H -0.49 0.71 0.36 -0.55 8.40 8.44 2cmgA1 ALA 213 HA -0.19 0.32 1.06 -0.75 4.34 4.78 2cmgA1 ALA 213 HB3 -0.73 -0.02 0.10 -0.04 1.41 0.71 2cmgA1 SER 214 H -0.19 0.59 0.41 -0.55 8.46 8.73 2cmgA1 SER 214 HA -0.39 0.10 0.57 -0.75 4.49 4.01 2cmgA1 SER 214 HB2 -0.04 0.11 0.28 -0.04 3.95 4.26 2cmgA1 SER 214 HB3 -0.15 0.07 -0.24 -0.04 3.93 3.57 2cmgA1 PHE 215 H 0.04 0.32 0.23 -0.55 8.34 8.37 2cmgA1 PHE 215 HA 0.15 0.02 0.81 -0.75 4.62 4.85 2cmgA1 PHE 215 HB2 0.07 0.21 0.21 -0.04 3.15 3.60 2cmgA1 PHE 215 HB3 0.06 -0.05 0.21 -0.04 3.06 3.24 2cmgA1 PHE 215 HD2 0.06 0.10 0.10 -0.04 7.28 7.50 2cmgA1 PHE 215 HE2 -0.06 0.05 -0.05 -0.04 7.38 7.28 2cmgA1 PHE 215 HZ 0.00 0.16 0.06 -0.04 7.32 7.50 2cmgA1 LYS 216 H 0.14 0.05 -0.10 -0.55 8.42 7.95 2cmgA1 LYS 216 HA 0.13 0.08 0.25 -0.75 4.32 4.03 2cmgA1 LYS 216 HB2 0.09 -0.04 0.08 -0.04 1.87 1.96 2cmgA1 LYS 216 HB3 0.13 0.27 -0.07 -0.04 1.79 2.09 2cmgA1 LYS 216 HG2 0.09 -0.00 -0.07 -0.04 1.46 1.44 2cmgA1 LYS 216 HG3 0.13 -0.13 0.05 -0.04 1.46 1.46 2cmgA1 LYS 216 HD2 0.09 0.06 -0.56 -0.04 1.69 1.25 2cmgA1 LYS 216 HD3 0.07 -0.02 -0.13 -0.04 1.68 1.57 2cmgA1 LYS 216 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.98 2cmgA1 LYS 216 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.96 2cmgA1 THR 217 H 0.12 0.11 0.13 -0.55 8.28 8.10 2cmgA1 THR 217 HA 0.11 -0.04 0.40 -0.75 4.39 4.11 2cmgA1 THR 217 HB 0.09 -0.00 0.07 -0.04 4.32 4.44 2cmgA1 THR 217 HG23 0.15 0.00 -0.15 -0.04 1.22 1.19 2cmgA1 HIS 218 H 0.16 0.06 0.23 -0.55 8.41 8.31 2cmgA1 HIS 218 HA 0.02 0.30 0.90 -0.75 4.63 5.09 2cmgA1 HIS 218 HB2 0.00 0.20 0.09 -0.04 3.26 3.52 2cmgA1 HIS 218 HB3 -0.03 -0.27 0.17 -0.04 3.20 3.03 2cmgA1 HIS 218 HD2 -0.03 0.06 0.05 -0.04 6.97 7.01 2cmgA1 HIS 218 HE1 -0.17 0.06 0.06 -0.04 7.75 7.66 2cmgA1 PRO 219 HA -0.32 0.19 0.42 -0.51 4.44 4.22 2cmgA1 PRO 219 HB2 -0.78 0.05 -0.05 -0.04 2.28 1.46 2cmgA1 PRO 219 HB3 -2.14 0.05 -0.00 -0.04 2.02 -0.11 2cmgA1 PRO 219 HG2 -1.29 -0.04 0.05 -0.04 2.03 0.71 2cmgA1 PRO 219 HG3 -1.09 0.10 0.03 -0.04 2.03 1.03 2cmgA1 PRO 219 HD2 -1.36 0.05 0.24 -0.04 3.68 2.58 2cmgA1 PRO 219 HD3 -0.51 0.26 0.10 -0.04 3.65 3.46 2cmgA1 LEU 220 H -0.25 0.01 -0.14 -0.55 8.37 7.44 2cmgA1 LEU 220 HA 0.08 0.25 0.88 -0.75 4.35 4.81 2cmgA1 LEU 220 HB2 0.23 -0.05 0.10 -0.04 1.64 1.88 2cmgA1 LEU 220 HB3 0.06 0.01 -0.02 -0.04 1.64 1.65 2cmgA1 LEU 220 HG -0.45 -0.01 -0.11 -0.04 1.64 1.03 2cmgA1 LEU 220 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.88 2cmgA1 LEU 220 HD23 0.13 0.04 -0.03 -0.04 0.89 0.99 2cmgA1 LYS 221 H 0.64 0.00 0.01 -0.55 8.42 8.52 2cmgA1 LYS 221 HA 0.01 0.10 0.43 -0.75 4.32 4.11 2cmgA1 LYS 221 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.91 2cmgA1 LYS 221 HB3 -0.05 0.04 0.03 -0.04 1.79 1.77 2cmgA1 LYS 221 HG2 -0.17 0.01 0.03 -0.04 1.46 1.29 2cmgA1 LYS 221 HG3 -0.73 -0.05 0.09 -0.04 1.46 0.72 2cmgA1 LYS 221 HD2 -0.36 0.05 0.03 -0.04 1.69 1.37 2cmgA1 LYS 221 HD3 -0.15 -0.01 0.02 -0.04 1.68 1.50 2cmgA1 LYS 221 HE2 -0.18 -0.04 0.01 -0.04 2.99 2.74 2cmgA1 LYS 221 HE3 -0.42 0.05 0.03 -0.04 2.99 2.60 2cmgA1 ASP 222 H 0.12 0.18 -0.13 -0.55 8.40 8.02 2cmgA1 ASP 222 HA 0.04 0.11 0.57 -0.75 4.63 4.60 2cmgA1 ASP 222 HB2 0.09 0.39 0.22 -0.04 2.71 3.36 2cmgA1 ASP 222 HB3 0.06 0.05 0.18 -0.04 2.70 2.95 2cmgA1 LEU 223 H 0.03 0.22 -0.91 -0.55 8.37 7.15 2cmgA1 LEU 223 HA -0.04 0.17 0.51 -0.75 4.35 4.24 2cmgA1 LEU 223 HB2 -0.05 0.21 -0.01 -0.04 1.64 1.75 2cmgA1 LEU 223 HB3 -0.02 0.08 0.07 -0.04 1.64 1.74 2cmgA1 LEU 223 HG -0.10 -0.14 -0.41 -0.04 1.64 0.95 2cmgA1 LEU 223 HD13 -0.42 0.04 -0.11 -0.04 0.93 0.40 2cmgA1 LEU 223 HD23 -0.11 -0.03 -0.02 -0.04 0.89 0.68 2cmgA1 MET 224 H -0.01 0.79 0.32 -0.55 8.47 9.01 2cmgA1 MET 224 HA 0.00 0.12 0.89 -0.75 4.52 4.78 2cmgA1 MET 224 HB2 0.03 0.08 0.20 -0.04 2.15 2.42 2cmgA1 MET 224 HB3 0.02 -0.14 0.06 -0.04 2.03 1.93 2cmgA1 MET 224 HG2 0.02 -0.06 -0.05 -0.04 2.63 2.50 2cmgA1 MET 224 HG3 0.02 0.13 -0.31 -0.04 2.56 2.35 2cmgA1 MET 224 HE3 0.03 -0.05 -0.26 -0.04 2.10 1.79 2cmgA1 THR 225 H -0.01 0.23 0.12 -0.55 8.28 8.07 2cmgA1 THR 225 HA -0.02 0.06 0.53 -0.75 4.39 4.21 2cmgA1 THR 225 HB -0.03 -0.06 0.10 -0.04 4.32 4.30 2cmgA1 THR 225 HG23 -0.02 0.03 0.01 -0.04 1.22 1.20 2cmgA1 PRO 226 HA 0.00 0.10 0.42 -0.51 4.44 4.45 2cmgA1 PRO 226 HB2 0.02 0.06 -0.02 -0.04 2.28 2.31 2cmgA1 PRO 226 HB3 0.01 0.06 0.04 -0.04 2.02 2.08 2cmgA1 PRO 226 HG2 0.01 0.08 0.04 -0.04 2.03 2.13 2cmgA1 PRO 226 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 2cmgA1 PRO 226 HD2 0.01 0.09 -0.02 -0.04 3.68 3.72 2cmgA1 PRO 226 HD3 0.00 0.00 0.16 -0.04 3.65 3.77 2cmgA1 LYS 227 H 0.03 0.21 -0.34 -0.55 8.42 7.77 2cmgA1 LYS 227 HA 0.05 0.10 0.40 -0.75 4.32 4.11 2cmgA1 LYS 227 HB2 0.09 0.15 0.11 -0.04 1.87 2.17 2cmgA1 LYS 227 HB3 0.17 0.03 -0.04 -0.04 1.79 1.92 2cmgA1 LYS 227 HG2 0.09 -0.02 -0.01 -0.04 1.46 1.48 2cmgA1 LYS 227 HG3 0.06 -0.09 0.00 -0.04 1.46 1.39 2cmgA1 LYS 227 HD2 0.09 0.02 0.02 -0.04 1.69 1.77 2cmgA1 LYS 227 HD3 0.17 0.03 0.01 -0.04 1.68 1.85 2cmgA1 LYS 227 HE2 0.05 -0.16 -0.09 -0.04 2.99 2.75 2cmgA1 LYS 227 HE3 0.05 0.33 -0.07 -0.04 2.99 3.26 2cmgA1 ILE 228 H 0.04 0.19 -0.22 -0.55 8.25 7.72 2cmgA1 ILE 228 HA 0.11 0.06 0.41 -0.75 4.18 4.00 2cmgA1 ILE 228 HB -0.01 0.02 0.22 -0.04 1.89 2.07 2cmgA1 ILE 228 HG12 0.22 -0.01 -0.06 -0.04 1.49 1.60 2cmgA1 ILE 228 HG13 0.07 0.20 0.07 -0.04 1.21 1.50 2cmgA1 ILE 228 HG23 -0.08 -0.03 -0.14 -0.04 0.93 0.63 2cmgA1 ILE 228 HD13 -0.10 -0.05 -0.13 -0.04 0.88 0.55 2cmgA1 GLU 229 H -0.00 0.78 -0.05 -0.55 8.60 8.78 2cmgA1 GLU 229 HA -0.02 0.07 0.48 -0.75 4.29 4.07 2cmgA1 GLU 229 HB2 -0.01 0.07 0.08 -0.04 2.09 2.20 2cmgA1 GLU 229 HB3 -0.01 -0.04 0.16 -0.04 1.99 2.06 2cmgA1 GLU 229 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.26 2cmgA1 GLU 229 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 2cmgA1 ALA 230 H -0.01 0.24 -1.05 -0.55 8.40 7.03 2cmgA1 ALA 230 HA -0.02 0.08 0.71 -0.75 4.34 4.35 2cmgA1 ALA 230 HB3 -0.02 0.07 0.09 -0.04 1.41 1.51 2cmgA1 LEU 231 H -0.05 0.39 -0.09 -0.55 8.37 8.07 2cmgA1 LEU 231 HA -0.11 0.09 0.74 -0.75 4.35 4.31 2cmgA1 LEU 231 HB2 -0.10 0.05 0.22 -0.04 1.64 1.78 2cmgA1 LEU 231 HB3 -0.19 -0.15 0.06 -0.04 1.64 1.31 2cmgA1 LEU 231 HG -0.13 0.24 0.12 -0.04 1.64 1.82 2cmgA1 LEU 231 HD13 -0.51 -0.03 -0.01 -0.04 0.93 0.34 2cmgA1 LEU 231 HD23 -0.42 0.00 -0.07 -0.04 0.89 0.37 2cmgA1 THR 232 H -0.05 0.23 0.14 -0.55 8.28 8.05 2cmgA1 THR 232 HA -0.02 0.25 0.86 -0.75 4.39 4.73 2cmgA1 THR 232 HB -0.01 -0.03 0.18 -0.04 4.32 4.41 2cmgA1 THR 232 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.04 2cmgA1 SER 233 H -0.02 0.06 -0.16 -0.55 8.46 7.79 2cmgA1 SER 233 HA 0.01 0.23 0.82 -0.75 4.49 4.80 2cmgA1 SER 233 HB2 0.04 -0.03 0.10 -0.04 3.95 4.02 2cmgA1 SER 233 HB3 0.00 0.05 -0.06 -0.04 3.93 3.87 2cmgA1 VAL 234 H 0.02 0.15 -0.13 -0.55 8.24 7.73 2cmgA1 VAL 234 HA 0.12 0.08 0.72 -0.75 4.13 4.30 2cmgA1 VAL 234 HB 0.20 -0.19 0.02 -0.04 2.12 2.11 2cmgA1 VAL 234 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 2cmgA1 VAL 234 HG23 0.05 0.06 -0.09 -0.04 0.95 0.93 2cmgA1 ARG 235 H 0.14 -0.03 0.15 -0.55 8.46 8.17 2cmgA1 ARG 235 HA 0.03 0.31 0.88 -0.75 4.34 4.81 2cmgA1 ARG 235 HB2 -0.24 -0.10 0.03 -0.04 1.90 1.55 2cmgA1 ARG 235 HB3 -0.14 0.02 0.00 -0.04 1.80 1.64 2cmgA1 ARG 235 HG2 -0.06 0.07 -0.10 -0.04 1.67 1.54 2cmgA1 ARG 235 HG3 -0.05 0.04 -0.30 -0.04 1.67 1.32 2cmgA1 ARG 235 HD2 -0.31 -0.01 -0.03 -0.04 3.22 2.83 2cmgA1 ARG 235 HD3 -0.12 0.03 -0.05 -0.04 3.22 3.04 2cmgA1 TYR 236 H 0.33 -0.13 0.07 -0.55 8.29 8.01 2cmgA1 TYR 236 HA 0.14 0.25 0.88 -0.75 4.56 5.07 2cmgA1 TYR 236 HB2 0.33 0.00 -0.11 -0.04 3.06 3.24 2cmgA1 TYR 236 HB3 0.29 -0.06 0.08 -0.04 2.98 3.25 2cmgA1 TYR 236 HD2 0.20 -0.03 -0.06 -0.04 7.15 7.22 2cmgA1 TYR 236 HE2 0.12 0.06 -0.06 -0.04 6.85 6.93 2cmgA1 TYR 237 H 0.51 -0.05 0.07 -0.55 8.29 8.27 2cmgA1 TYR 237 HA -0.00 0.02 0.32 -0.75 4.56 4.14 2cmgA1 TYR 237 HB2 0.33 -0.06 -0.10 -0.04 3.06 3.20 2cmgA1 TYR 237 HB3 0.24 -0.02 0.02 -0.04 2.98 3.17 2cmgA1 TYR 237 HD2 0.08 -0.02 -0.16 -0.04 7.15 7.01 2cmgA1 TYR 237 HE2 0.16 0.02 -0.12 -0.04 6.85 6.88 2cmgA1 ASN 238 H -0.69 0.25 0.24 -0.55 8.53 7.78 2cmgA1 ASN 238 HA -0.41 0.20 0.38 -0.75 4.76 4.18 2cmgA1 ASN 238 HB2 -0.16 -0.12 0.17 -0.04 2.88 2.72 2cmgA1 ASN 238 HB3 -0.15 0.28 -0.00 -0.04 2.79 2.88 2cmgA1 ASN 238 HD21 -0.14 -0.02 -0.06 -0.04 7.03 6.77 2cmgA1 ASN 238 HD22 -0.11 0.15 -0.18 -0.04 7.74 7.56 2cmgA1 GLU 239 H -0.19 0.23 0.13 -0.55 8.60 8.22 2cmgA1 GLU 239 HA -0.14 0.16 0.46 -0.75 4.29 4.01 2cmgA1 GLU 239 HB2 -0.09 0.04 0.12 -0.04 2.09 2.11 2cmgA1 GLU 239 HB3 -0.07 -0.01 0.08 -0.04 1.99 1.95 2cmgA1 GLU 239 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 2cmgA1 GLU 239 HG3 -0.06 0.07 0.01 -0.04 2.34 2.33 2cmgA1 ASP 240 H -0.10 0.11 -0.07 -0.55 8.40 7.79 2cmgA1 ASP 240 HA -0.02 0.11 0.42 -0.75 4.63 4.39 2cmgA1 ASP 240 HB2 -0.08 -0.03 0.06 -0.04 2.71 2.62 2cmgA1 ASP 240 HB3 -0.04 0.06 -0.04 -0.04 2.70 2.63 2cmgA1 ILE 241 H -0.15 0.05 -0.27 -0.55 8.25 7.32 2cmgA1 ILE 241 HA -0.08 0.05 0.35 -0.75 4.18 3.75 2cmgA1 ILE 241 HB -0.26 -0.09 0.10 -0.04 1.89 1.60 2cmgA1 ILE 241 HG12 -0.23 -0.10 -0.01 -0.04 1.49 1.11 2cmgA1 ILE 241 HG13 -0.56 0.21 -0.04 -0.04 1.21 0.78 2cmgA1 ILE 241 HG23 -0.14 0.02 -0.15 -0.04 0.93 0.61 2cmgA1 ILE 241 HD13 -0.20 0.01 -0.07 -0.04 0.88 0.58 2cmgA1 HIS 242 H -0.07 0.37 -0.19 -0.55 8.41 7.98 2cmgA1 HIS 242 HA 0.04 0.03 0.34 -0.75 4.63 4.29 2cmgA1 HIS 242 HB2 -0.04 0.01 0.08 -0.04 3.26 3.27 2cmgA1 HIS 242 HB3 -0.02 0.03 0.19 -0.04 3.20 3.35 2cmgA1 HIS 242 HD2 0.08 -0.06 -0.18 -0.04 6.97 6.77 2cmgA1 HIS 242 HE1 0.06 0.19 0.07 -0.04 7.75 8.02 2cmgA1 ARG 243 H 0.13 0.55 -0.01 -0.55 8.46 8.58 2cmgA1 ARG 243 HA 0.21 0.07 0.44 -0.75 4.34 4.31 2cmgA1 ARG 243 HB2 0.07 0.03 0.16 -0.04 1.90 2.12 2cmgA1 ARG 243 HB3 0.09 -0.05 -0.00 -0.04 1.80 1.80 2cmgA1 ARG 243 HG2 0.16 0.02 0.04 -0.04 1.67 1.85 2cmgA1 ARG 243 HG3 0.13 0.06 0.09 -0.04 1.67 1.90 2cmgA1 ARG 243 HD2 0.04 -0.05 -0.02 -0.04 3.22 3.15 2cmgA1 ARG 243 HD3 0.05 -0.03 -0.00 -0.04 3.22 3.20 2cmgA1 ALA 244 H 0.03 0.57 -0.09 -0.55 8.40 8.37 2cmgA1 ALA 244 HA 0.06 -0.02 0.40 -0.75 4.34 4.02 2cmgA1 ALA 244 HB3 0.02 -0.01 0.07 -0.04 1.41 1.45 2cmgA1 ALA 245 H -0.05 0.48 -0.33 -0.55 8.40 7.95 2cmgA1 ALA 245 HA 0.01 -0.07 0.40 -0.75 4.34 3.93 2cmgA1 ALA 245 HB3 -0.25 0.05 0.17 -0.04 1.41 1.34 2cmgA1 PHE 246 H 0.08 0.38 -0.41 -0.55 8.34 7.84 2cmgA1 PHE 246 HA 0.10 0.21 0.76 -0.75 4.62 4.94 2cmgA1 PHE 246 HB2 -0.02 0.09 0.07 -0.04 3.15 3.25 2cmgA1 PHE 246 HB3 0.01 -0.06 0.09 -0.04 3.06 3.06 2cmgA1 PHE 246 HD2 -0.07 0.19 -0.02 -0.04 7.28 7.35 2cmgA1 PHE 246 HE2 -0.26 0.03 -0.17 -0.04 7.38 6.94 2cmgA1 PHE 246 HZ -0.62 -0.03 -0.09 -0.04 7.32 6.54 2cmgA1 ALA 247 H 0.11 0.40 -0.16 -0.55 8.40 8.21 2cmgA1 ALA 247 HA 0.11 -0.01 0.46 -0.75 4.34 4.14 2cmgA1 ALA 247 HB3 0.07 -0.02 0.07 -0.04 1.41 1.49 2cmgA1 LEU 248 H 0.08 0.16 0.19 -0.55 8.37 8.25 2cmgA1 LEU 248 HA 0.06 0.17 0.81 -0.75 4.35 4.64 2cmgA1 LEU 248 HB2 0.11 0.03 -0.02 -0.04 1.64 1.73 2cmgA1 LEU 248 HB3 0.07 -0.02 -0.10 -0.04 1.64 1.54 2cmgA1 LEU 248 HG 0.12 -0.10 -0.02 -0.04 1.64 1.59 2cmgA1 LEU 248 HD13 0.15 0.16 -0.35 -0.04 0.93 0.85 2cmgA1 LEU 248 HD23 0.29 -0.03 -0.13 -0.04 0.89 0.99 2cmgA1 PRO 249 HA 0.01 0.10 0.46 -0.51 4.44 4.50 2cmgA1 PRO 249 HB2 -0.03 -0.10 0.08 -0.04 2.28 2.20 2cmgA1 PRO 249 HB3 -0.01 0.10 0.12 -0.04 2.02 2.19 2cmgA1 PRO 249 HG2 -0.06 -0.23 0.02 -0.04 2.03 1.72 2cmgA1 PRO 249 HG3 -0.04 0.10 0.04 -0.04 2.03 2.10 2cmgA1 PRO 249 HD2 0.02 0.15 0.17 -0.04 3.68 3.97 2cmgA1 PRO 249 HD3 0.01 0.18 0.12 -0.04 3.65 3.93 2cmgA1 LYS 250 H -0.01 0.15 0.19 -0.55 8.42 8.20 2cmgA1 LYS 250 HA -0.01 0.17 0.44 -0.75 4.32 4.18 2cmgA1 LYS 250 HB2 -0.00 0.06 0.16 -0.04 1.87 2.05 2cmgA1 LYS 250 HB3 -0.02 -0.04 0.15 -0.04 1.79 1.84 2cmgA1 LYS 250 HG2 -0.02 -0.02 -0.17 -0.04 1.46 1.21 2cmgA1 LYS 250 HG3 -0.01 0.04 0.06 -0.04 1.46 1.51 2cmgA1 LYS 250 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 2cmgA1 LYS 250 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2cmgA1 LYS 250 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 2cmgA1 LYS 250 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2cmgA1 ASN 251 H -0.05 0.09 -0.10 -0.55 8.53 7.93 2cmgA1 ASN 251 HA -0.07 0.12 0.44 -0.75 4.76 4.50 2cmgA1 ASN 251 HB2 -0.12 0.05 0.05 -0.04 2.88 2.82 2cmgA1 ASN 251 HB3 -0.07 0.03 0.09 -0.04 2.79 2.80 2cmgA1 ASN 251 HD21 -0.11 0.04 -0.01 -0.04 7.03 6.91 2cmgA1 ASN 251 HD22 -0.13 0.03 -0.02 -0.04 7.74 7.58 2cmgA1 LEU 252 H -0.12 0.17 -0.34 -0.55 8.37 7.53 2cmgA1 LEU 252 HA -0.46 0.06 0.51 -0.75 4.35 3.71 2cmgA1 LEU 252 HB2 -0.11 0.12 -0.01 -0.04 1.64 1.61 2cmgA1 LEU 252 HB3 -0.39 0.05 0.00 -0.04 1.64 1.26 2cmgA1 LEU 252 HG -0.16 -0.11 -0.03 -0.04 1.64 1.30 2cmgA1 LEU 252 HD13 -0.04 0.02 -0.09 -0.04 0.93 0.78 2cmgA1 LEU 252 HD23 -0.36 0.02 -0.01 -0.04 0.89 0.49 2cmgA1 GLN 253 H -0.06 0.28 -0.33 -0.55 8.47 7.81 2cmgA1 GLN 253 HA 0.08 0.11 0.40 -0.75 4.36 4.20 2cmgA1 GLN 253 HB2 0.00 0.11 0.11 -0.04 2.15 2.33 2cmgA1 GLN 253 HB3 0.04 -0.00 -0.00 -0.04 2.02 2.01 2cmgA1 GLN 253 HG2 0.06 -0.00 -0.04 -0.04 2.40 2.37 2cmgA1 GLN 253 HG3 0.02 0.38 -0.10 -0.04 2.39 2.64 2cmgA1 GLN 253 HE21 0.03 -0.05 -0.00 -0.04 6.97 6.91 2cmgA1 GLN 253 HE22 0.05 0.02 0.00 -0.04 7.69 7.73 2cmgA1 GLU 254 H -0.05 0.24 -0.26 -0.55 8.60 7.98 2cmgA1 GLU 254 HA 0.00 0.09 0.46 -0.75 4.29 4.08 2cmgA1 GLU 254 HB2 -0.03 0.07 0.16 -0.04 2.09 2.24 2cmgA1 GLU 254 HB3 -0.05 0.04 0.10 -0.04 1.99 2.05 2cmgA1 GLU 254 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 2cmgA1 GLU 254 HG3 -0.02 -0.04 0.02 -0.04 2.34 2.26 2cmgA1 VAL 255 H -0.13 0.42 -0.02 -0.55 8.24 7.96 2cmgA1 VAL 255 HA -0.01 0.04 0.40 -0.75 4.13 3.80 2cmgA1 VAL 255 HB -0.44 0.02 0.11 -0.04 2.12 1.77 2cmgA1 VAL 255 HG13 0.09 -0.01 -0.10 -0.04 0.97 0.90 2cmgA1 VAL 255 HG23 -0.14 0.08 0.08 -0.04 0.95 0.93 2cmgA1 PHE 256 H -0.09 0.49 -0.31 -0.55 8.34 7.88 2cmgA1 PHE 256 HA 0.03 0.06 0.45 -0.75 4.62 4.40 2cmgA1 PHE 256 HB2 0.03 0.17 0.11 -0.04 3.15 3.42 2cmgA1 PHE 256 HB3 0.03 -0.05 0.12 -0.04 3.06 3.12 2cmgA1 PHE 256 HD2 0.03 0.03 -0.12 -0.04 7.28 7.18 2cmgA1 PHE 256 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 2cmgA1 PHE 256 HZ 0.04 -0.12 0.02 -0.04 7.32 7.22 2cmgA1 LYS 257 H 0.10 0.30 -0.86 -0.55 8.42 7.40 2cmgA1 LYS 257 HA 0.09 0.05 0.39 -0.75 4.32 4.09 2cmgA1 LYS 257 HB2 0.04 -0.10 0.11 -0.04 1.87 1.89 2cmgA1 LYS 257 HB3 0.04 0.14 0.26 -0.04 1.79 2.19 2cmgA1 LYS 257 HG2 0.06 -0.02 0.09 -0.04 1.46 1.54 2cmgA1 LYS 257 HG3 0.05 -0.04 -0.13 -0.04 1.46 1.29 2cmgA1 LYS 257 HD2 0.02 0.12 0.10 -0.04 1.69 1.89 2cmgA1 LYS 257 HD3 0.03 -0.10 0.02 -0.04 1.68 1.59 2cmgA1 LYS 257 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2cmgA1 LYS 257 HE3 0.03 0.01 0.05 -0.04 2.99 3.04 2cmgA1 ASP 258 H 0.08 0.18 -0.23 -0.55 8.40 7.89 2cmgA1 ASP 258 HA 0.05 0.18 0.66 -0.75 4.63 4.77 2cmgA1 ASP 258 HB2 0.06 0.01 0.08 -0.04 2.71 2.82 2cmgA1 ASP 258 HB3 0.04 -0.01 0.21 -0.04 2.70 2.90 2cmgA1 ASN 259 H 0.08 0.27 -0.34 -0.55 8.53 7.98 2cmgA1 ASN 259 HA 0.03 0.12 0.70 -0.75 4.76 4.86 2cmgA1 ASN 259 HB2 -0.00 0.00 -0.08 -0.04 2.88 2.76 2cmgA1 ASN 259 HB3 -0.01 -0.03 -0.13 -0.04 2.79 2.58 2cmgA1 ASN 259 HD21 0.13 -0.02 -0.11 -0.04 7.03 6.99 2cmgA1 ASN 259 HD22 0.19 -0.02 -0.06 -0.04 7.74 7.80 2cmgA1 ILE 260 H 0.07 0.25 0.17 -0.55 8.25 8.19 2cmgA1 ILE 260 HA 0.02 0.30 0.84 -0.75 4.18 4.59 2cmgA1 ILE 260 HB 0.08 0.00 0.14 -0.04 1.89 2.08 2cmgA1 ILE 260 HG12 -0.01 0.06 0.10 -0.04 1.49 1.59 2cmgA1 ILE 260 HG13 0.06 0.01 0.07 -0.04 1.21 1.31 2cmgA1 ILE 260 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.81 2cmgA1 ILE 260 HD13 0.20 -0.03 0.00 -0.04 0.88 1.01 2cmgA1 LYS 261 H 0.04 0.35 0.24 -0.55 8.42 8.49 2cmgA1 LYS 261 HA 0.05 0.13 0.85 -0.75 4.32 4.60 2cmgA1 LYS 261 HB2 0.07 -0.26 -0.03 -0.04 1.87 1.61 2cmgA1 LYS 261 HB3 0.07 0.30 -0.09 -0.04 1.79 2.03 2cmgA1 LYS 261 HG2 0.05 -0.02 -0.11 -0.04 1.46 1.34 2cmgA1 LYS 261 HG3 0.05 0.07 -0.30 -0.04 1.46 1.25 2cmgA1 LYS 261 HD2 0.08 0.19 -0.03 -0.04 1.69 1.90 2cmgA1 LYS 261 HD3 0.08 -0.06 -0.01 -0.04 1.68 1.64 2cmgA1 LYS 261 HE2 0.05 -0.11 -0.05 -0.04 2.99 2.83 2cmgA1 LYS 261 HE3 0.05 -0.06 -0.08 -0.04 2.99 2.86 2cmgA1 SER 262 H 0.06 0.20 0.03 -0.55 8.46 8.21 2cmgA1 SER 262 HA 0.13 0.22 0.73 -0.75 4.49 4.82 2cmgA1 SER 262 HB2 0.07 0.04 -0.08 -0.04 3.95 3.94 2cmgA1 SER 262 HB3 0.05 0.02 0.07 -0.04 3.93 4.03