============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 1 1.000 20.775 -37.622 -14.148 -99.200 -91.000 TRP 10 1.040 24.599 -33.126 -16.473 -99.200 -91.000 TRP6 10 1.020 22.437 -32.724 -15.618 -99.200 -91.000 TYR 14 0.840 25.278 -23.487 -13.134 -99.200 -91.000 HIS 19 0.900 21.932 -15.149 -21.524 -99.200 -91.000 PHE 24 1.000 13.945 -8.885 -9.771 -99.200 -91.000 TYR 40 0.840 31.523 -16.653 0.768 -99.200 -91.000 PHE 46 1.000 18.068 -10.869 -6.667 -99.200 -91.000 HIS 48 0.900 12.703 -9.315 -5.228 -99.200 -91.000 HIS 54 0.900 10.189 -7.830 12.667 -99.200 -91.000 TYR 60 0.840 22.321 -6.729 4.637 -99.200 -91.000 TYR 75 0.840 11.813 -23.914 0.413 -99.200 -91.000 HIS 88 0.900 23.392 -8.479 13.259 -99.200 -91.000 PHE 89 1.000 20.903 -18.339 11.811 -99.200 -91.000 TRP 90 1.040 20.877 -18.054 16.958 -99.200 -91.000 TRP6 90 1.020 19.500 -19.901 16.464 -99.200 -91.000 TRP 94 1.040 11.363 -13.873 19.051 -99.200 -91.000 TRP6 94 1.020 11.200 -15.565 20.691 -99.200 -91.000 TYR 118 0.840 24.287 -21.401 13.343 -99.200 -91.000 TRP 119 1.040 25.195 -25.703 17.233 -99.200 -91.000 TRP6 119 1.020 26.347 -25.586 15.164 -99.200 -91.000 PHE 129 1.000 23.436 -15.640 20.102 -99.200 -91.000 TYR 146 0.840 21.645 -39.605 6.832 -99.200 -91.000 TYR 147 0.840 19.712 -37.161 10.259 -99.200 -91.000 HIS 167 0.900 21.580 -26.565 13.885 -99.200 -91.000 PHE 168 1.000 15.331 -31.154 11.546 -99.200 -91.000 HIS 169 0.900 25.802 -29.433 11.305 -99.200 -91.000 TYR 170 0.840 23.811 -34.300 4.169 -99.200 -91.000 TRP 173 1.040 27.949 -30.880 -0.047 -99.200 -91.000 TRP6 173 1.020 25.789 -31.018 -0.975 -99.200 -91.000 PHE 176 1.000 38.105 -30.022 -2.400 -99.200 -91.000 PHE 185 1.000 20.393 -32.695 -0.494 -99.200 -91.000 PHE 188 1.000 19.490 -32.561 6.594 -99.200 -91.000 PHE 190 1.000 12.184 -38.152 1.370 -99.200 -91.000 HIS 202 0.900 5.913 -24.722 13.260 -99.200 -91.000 HIS 208 0.900 23.663 -22.188 8.146 -99.200 -91.000 PHE 219 1.000 16.384 -28.698 2.795 -99.200 -91.000 PHE 250 1.000 10.584 -15.589 -5.087 -99.200 -91.000 PHE 263 1.000 23.068 -34.287 -4.665 -99.200 -91.000 TYR 265 0.840 17.904 -31.544 -14.063 -99.200 -91.000 PHE 274 1.000 13.029 -42.880 -1.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cm3A1 PHE 7 HA 0.09 -0.05 0.17 -0.75 4.62 4.07 2cm3A1 PHE 7 HB2 0.17 0.07 0.03 -0.04 3.15 3.39 2cm3A1 PHE 7 HB3 0.11 0.01 -0.03 -0.04 3.06 3.11 2cm3A1 PHE 7 HD2 0.31 0.01 -0.09 -0.04 7.28 7.46 2cm3A1 PHE 7 HE2 0.19 0.06 0.01 -0.04 7.38 7.61 2cm3A1 PHE 7 HZ 0.05 0.01 -0.03 -0.04 7.32 7.32 2cm3A1 GLU 8 H 0.17 0.27 0.09 -0.55 8.60 8.58 2cm3A1 GLU 8 HA 0.09 0.07 0.39 -0.75 4.29 4.09 2cm3A1 GLU 8 HB2 0.09 0.08 0.16 -0.04 2.09 2.38 2cm3A1 GLU 8 HB3 0.04 -0.10 0.18 -0.04 1.99 2.07 2cm3A1 GLU 8 HG2 0.02 -0.02 -0.13 -0.04 2.34 2.16 2cm3A1 GLU 8 HG3 0.05 0.02 0.03 -0.04 2.34 2.40 2cm3A1 GLN 9 H -0.03 0.18 -0.01 -0.55 8.47 8.07 2cm3A1 GLN 9 HA -0.07 0.05 0.38 -0.75 4.36 3.97 2cm3A1 GLN 9 HB2 -0.08 0.01 0.08 -0.04 2.15 2.12 2cm3A1 GLN 9 HB3 -0.11 0.03 -0.07 -0.04 2.02 1.83 2cm3A1 GLN 9 HG2 -0.03 -0.01 0.06 -0.04 2.40 2.38 2cm3A1 GLN 9 HG3 -0.04 0.06 0.02 -0.04 2.39 2.40 2cm3A1 GLN 9 HE21 -0.03 0.02 0.00 -0.04 6.97 6.93 2cm3A1 GLN 9 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 2cm3A1 ILE 10 H -0.29 0.16 -0.32 -0.55 8.25 7.25 2cm3A1 ILE 10 HA -0.45 0.00 0.25 -0.75 4.18 3.23 2cm3A1 ILE 10 HB -1.04 0.15 -0.00 -0.04 1.89 0.96 2cm3A1 ILE 10 HG12 -0.49 -0.00 -0.05 -0.04 1.49 0.90 2cm3A1 ILE 10 HG13 -0.38 -0.01 -0.03 -0.04 1.21 0.75 2cm3A1 ILE 10 HG23 -2.11 -0.03 -0.25 -0.04 0.93 -1.50 2cm3A1 ILE 10 HD13 -0.66 0.02 -0.05 -0.04 0.88 0.14 2cm3A1 ASP 11 H -0.33 0.57 -0.15 -0.55 8.40 7.95 2cm3A1 ASP 11 HA 0.00 -0.05 0.48 -0.75 4.63 4.31 2cm3A1 ASP 11 HB2 -0.06 0.17 0.19 -0.04 2.71 2.97 2cm3A1 ASP 11 HB3 0.04 -0.01 0.00 -0.04 2.70 2.69 2cm3A1 LYS 12 H -0.09 0.54 -0.04 -0.55 8.42 8.28 2cm3A1 LYS 12 HA -0.02 0.03 0.43 -0.75 4.32 4.00 2cm3A1 LYS 12 HB2 -0.06 0.03 0.25 -0.04 1.87 2.05 2cm3A1 LYS 12 HB3 -0.04 -0.02 0.04 -0.04 1.79 1.74 2cm3A1 LYS 12 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 2cm3A1 LYS 12 HG3 -0.01 0.08 0.06 -0.04 1.46 1.55 2cm3A1 LYS 12 HD2 -0.02 -0.08 -0.15 -0.04 1.69 1.40 2cm3A1 LYS 12 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 2cm3A1 LYS 12 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2cm3A1 LYS 12 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2cm3A1 SER 13 H -0.11 0.59 0.13 -0.55 8.46 8.53 2cm3A1 SER 13 HA -0.06 0.06 0.37 -0.75 4.49 4.10 2cm3A1 SER 13 HB2 -0.09 -0.03 0.10 -0.04 3.95 3.90 2cm3A1 SER 13 HB3 -0.08 -0.04 0.09 -0.04 3.93 3.87 2cm3A1 GLY 14 H -0.11 0.21 -1.52 -0.55 8.43 6.47 2cm3A1 GLY 14 HA2 -0.07 0.02 0.40 -0.51 4.01 3.85 2cm3A1 GLY 14 HA3 -0.02 -0.02 0.39 -0.51 4.01 3.85 2cm3A1 SER 15 H -0.39 0.47 -0.05 -0.55 8.46 7.95 2cm3A1 SER 15 HA -0.11 0.20 0.81 -0.75 4.49 4.63 2cm3A1 SER 15 HB2 -0.37 -0.04 0.02 -0.04 3.95 3.52 2cm3A1 SER 15 HB3 -0.19 -0.07 0.15 -0.04 3.93 3.78 2cm3A1 TRP 16 H -0.10 0.23 -0.34 -0.55 7.97 7.21 2cm3A1 TRP 16 HA -0.10 0.09 0.40 -0.75 4.62 4.26 2cm3A1 TRP 16 HB2 -0.06 0.02 0.06 -0.04 3.23 3.21 2cm3A1 TRP 16 HB3 -0.06 -0.01 -0.04 -0.04 3.23 3.08 2cm3A1 TRP 16 HD1 -0.13 0.07 -0.01 -0.04 7.22 7.11 2cm3A1 TRP 16 HE1 -0.38 0.05 -0.07 -0.04 10.20 9.76 2cm3A1 TRP 16 HE3 -0.18 -0.06 -0.00 -0.04 7.59 7.31 2cm3A1 TRP 16 HZ2 -1.31 0.07 -0.00 -0.04 7.44 6.16 2cm3A1 TRP 16 HZ3 -1.04 0.02 -0.14 -0.04 7.13 5.94 2cm3A1 TRP 16 HH2 -0.67 0.05 -0.00 -0.04 7.19 6.53 2cm3A1 ALA 17 H 0.18 0.22 -0.06 -0.55 8.40 8.20 2cm3A1 ALA 17 HA 0.21 0.00 0.41 -0.75 4.34 4.21 2cm3A1 ALA 17 HB3 0.09 0.04 0.06 -0.04 1.41 1.57 2cm3A1 ALA 18 H 0.04 0.10 -0.34 -0.55 8.40 7.66 2cm3A1 ALA 18 HA 0.02 0.08 0.36 -0.75 4.34 4.04 2cm3A1 ALA 18 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 2cm3A1 ILE 19 H -0.00 0.63 -0.05 -0.55 8.25 8.28 2cm3A1 ILE 19 HA 0.03 0.02 0.32 -0.75 4.18 3.80 2cm3A1 ILE 19 HB 0.10 0.02 0.16 -0.04 1.89 2.13 2cm3A1 ILE 19 HG12 -0.16 0.60 0.21 -0.04 1.49 2.09 2cm3A1 ILE 19 HG13 -0.29 -0.10 -0.02 -0.04 1.21 0.76 2cm3A1 ILE 19 HG23 0.09 -0.01 -0.10 -0.04 0.93 0.87 2cm3A1 ILE 19 HD13 -0.07 -0.02 -0.01 -0.04 0.88 0.74 2cm3A1 TYR 20 H 0.28 0.77 -0.04 -0.55 8.29 8.75 2cm3A1 TYR 20 HA 0.12 0.02 0.35 -0.75 4.56 4.29 2cm3A1 TYR 20 HB2 0.14 -0.06 0.08 -0.04 3.06 3.18 2cm3A1 TYR 20 HB3 0.10 0.02 0.10 -0.04 2.98 3.16 2cm3A1 TYR 20 HD2 0.08 -0.01 -0.08 -0.04 7.15 7.10 2cm3A1 TYR 20 HE2 0.05 0.17 -0.13 -0.04 6.85 6.90 2cm3A1 GLN 21 H 0.09 0.67 -0.19 -0.55 8.47 8.50 2cm3A1 GLN 21 HA -0.19 -0.02 0.44 -0.75 4.36 3.83 2cm3A1 GLN 21 HB2 0.02 -0.06 0.12 -0.04 2.15 2.18 2cm3A1 GLN 21 HB3 0.01 0.18 0.20 -0.04 2.02 2.37 2cm3A1 GLN 21 HG2 -0.02 -0.04 -0.04 -0.04 2.40 2.26 2cm3A1 GLN 21 HG3 -0.04 0.01 -0.30 -0.04 2.39 2.03 2cm3A1 GLN 21 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.90 2cm3A1 GLN 21 HE22 -0.05 0.02 -0.04 -0.04 7.69 7.57 2cm3A1 ASP 22 H 0.01 0.56 -0.12 -0.55 8.40 8.31 2cm3A1 ASP 22 HA 0.05 0.02 0.44 -0.75 4.63 4.39 2cm3A1 ASP 22 HB2 0.02 0.00 0.07 -0.04 2.71 2.76 2cm3A1 ASP 22 HB3 0.04 0.09 0.08 -0.04 2.70 2.87 2cm3A1 ILE 23 H -0.02 0.38 -0.38 -0.55 8.25 7.68 2cm3A1 ILE 23 HA 0.03 0.01 0.42 -0.75 4.18 3.88 2cm3A1 ILE 23 HB -0.07 0.29 0.24 -0.04 1.89 2.30 2cm3A1 ILE 23 HG12 0.11 -0.04 -0.00 -0.04 1.49 1.52 2cm3A1 ILE 23 HG13 0.11 0.13 0.01 -0.04 1.21 1.42 2cm3A1 ILE 23 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.78 2cm3A1 ILE 23 HD13 0.27 -0.04 -0.04 -0.04 0.88 1.02 2cm3A1 ARG 24 H -0.25 0.42 0.02 -0.55 8.46 8.10 2cm3A1 ARG 24 HA -0.08 0.02 0.34 -0.75 4.34 3.87 2cm3A1 ARG 24 HB2 -0.16 0.10 0.13 -0.04 1.90 1.92 2cm3A1 ARG 24 HB3 -0.08 -0.02 0.00 -0.04 1.80 1.66 2cm3A1 ARG 24 HG2 -0.27 0.01 0.02 -0.04 1.67 1.39 2cm3A1 ARG 24 HG3 -0.84 0.06 0.01 -0.04 1.67 0.86 2cm3A1 ARG 24 HD2 -0.15 -0.04 -0.02 -0.04 3.22 2.97 2cm3A1 ARG 24 HD3 -0.06 0.01 -0.00 -0.04 3.22 3.12 2cm3A1 HIS 25 H 0.05 0.31 -0.46 -0.55 8.41 7.77 2cm3A1 HIS 25 HA -0.04 0.05 0.55 -0.75 4.63 4.44 2cm3A1 HIS 25 HB2 -0.04 -0.03 0.07 -0.04 3.26 3.22 2cm3A1 HIS 25 HB3 -0.03 0.05 0.12 -0.04 3.20 3.30 2cm3A1 HIS 25 HD2 -0.02 -0.02 -0.08 -0.04 6.97 6.81 2cm3A1 HIS 25 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.64 2cm3A1 GLU 26 H 0.00 0.41 -0.10 -0.55 8.60 8.37 2cm3A1 GLU 26 HA -0.20 0.05 0.57 -0.75 4.29 3.96 2cm3A1 GLU 26 HB2 -0.00 0.03 0.14 -0.04 2.09 2.22 2cm3A1 GLU 26 HB3 -0.03 -0.10 0.08 -0.04 1.99 1.90 2cm3A1 GLU 26 HG2 -0.00 -0.06 -0.00 -0.04 2.34 2.23 2cm3A1 GLU 26 HG3 0.06 0.32 0.15 -0.04 2.34 2.82 2cm3A1 ALA 27 H -0.04 0.31 -0.27 -0.55 8.40 7.86 2cm3A1 ALA 27 HA 0.01 -0.10 0.32 -0.75 4.34 3.81 2cm3A1 ALA 27 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2cm3A1 SER 28 H 0.00 0.03 0.09 -0.55 8.46 8.04 2cm3A1 SER 28 HA -0.22 0.09 0.43 -0.75 4.49 4.03 2cm3A1 SER 28 HB2 -0.55 0.00 -0.05 -0.04 3.95 3.30 2cm3A1 SER 28 HB3 -0.21 -0.01 0.11 -0.04 3.93 3.78 2cm3A1 ASP 29 H -0.59 0.19 0.17 -0.55 8.40 7.63 2cm3A1 ASP 29 HA -0.11 0.15 0.85 -0.75 4.63 4.76 2cm3A1 ASP 29 HB2 -0.11 0.13 -0.07 -0.04 2.71 2.61 2cm3A1 ASP 29 HB3 -0.22 -0.05 0.12 -0.04 2.70 2.51 2cm3A1 PHE 30 H -0.26 0.29 0.15 -0.55 8.34 7.97 2cm3A1 PHE 30 HA -0.18 0.18 0.86 -0.75 4.62 4.73 2cm3A1 PHE 30 HB2 -1.52 0.00 0.02 -0.04 3.15 1.61 2cm3A1 PHE 30 HB3 -0.16 -0.05 0.12 -0.04 3.06 2.93 2cm3A1 PHE 30 HD2 -0.54 0.02 -0.00 -0.04 7.28 6.71 2cm3A1 PHE 30 HE2 -0.24 -0.02 0.04 -0.04 7.38 7.13 2cm3A1 PHE 30 HZ -0.25 -0.02 0.03 -0.04 7.32 7.03 2cm3A1 PRO 31 HA 0.13 0.13 0.51 -0.51 4.44 4.69 2cm3A1 PRO 31 HB2 0.09 -0.14 0.08 -0.04 2.28 2.26 2cm3A1 PRO 31 HB3 0.07 0.10 0.13 -0.04 2.02 2.28 2cm3A1 PRO 31 HG2 0.12 -0.06 0.15 -0.04 2.03 2.20 2cm3A1 PRO 31 HG3 0.08 0.10 0.11 -0.04 2.03 2.28 2cm3A1 PRO 31 HD2 0.25 0.13 0.29 -0.04 3.68 4.30 2cm3A1 PRO 31 HD3 0.10 0.18 0.18 -0.04 3.65 4.07 2cm3A1 CYS 32 H 0.12 0.21 0.05 -0.55 8.50 8.32 2cm3A1 CYS 32 HA 0.15 0.16 0.72 -0.75 4.58 4.86 2cm3A1 CYS 32 HB2 0.09 -0.00 0.04 -0.04 2.97 3.06 2cm3A1 CYS 32 HB3 0.08 0.03 0.06 -0.04 2.97 3.11 2cm3A1 ARG 33 H 0.07 0.12 -0.08 -0.55 8.46 8.02 2cm3A1 ARG 33 HA 0.02 0.10 0.35 -0.75 4.34 4.06 2cm3A1 ARG 33 HB2 0.03 -0.04 0.12 -0.04 1.90 1.97 2cm3A1 ARG 33 HB3 0.02 0.07 0.01 -0.04 1.80 1.85 2cm3A1 ARG 33 HG2 0.03 0.04 0.05 -0.04 1.67 1.76 2cm3A1 ARG 33 HG3 0.05 -0.11 0.08 -0.04 1.67 1.66 2cm3A1 ARG 33 HD2 0.03 0.02 0.02 -0.04 3.22 3.26 2cm3A1 ARG 33 HD3 0.02 0.04 0.02 -0.04 3.22 3.25 2cm3A1 VAL 34 H 0.03 0.10 -0.09 -0.55 8.24 7.73 2cm3A1 VAL 34 HA -0.05 0.05 0.35 -0.75 4.13 3.73 2cm3A1 VAL 34 HB 0.07 0.03 0.03 -0.04 2.12 2.21 2cm3A1 VAL 34 HG13 0.01 0.02 -0.13 -0.04 0.97 0.82 2cm3A1 VAL 34 HG23 0.04 0.00 0.04 -0.04 0.95 0.99 2cm3A1 ALA 35 H -0.03 0.08 -0.28 -0.55 8.40 7.63 2cm3A1 ALA 35 HA -0.96 0.02 0.29 -0.75 4.34 2.93 2cm3A1 ALA 35 HB3 0.07 0.04 0.05 -0.04 1.41 1.53 2cm3A1 LYS 36 H -0.08 0.33 -0.61 -0.55 8.42 7.50 2cm3A1 LYS 36 HA -0.07 0.15 0.68 -0.75 4.32 4.33 2cm3A1 LYS 36 HB2 -0.02 0.07 0.08 -0.04 1.87 1.96 2cm3A1 LYS 36 HB3 -0.02 -0.10 0.09 -0.04 1.79 1.73 2cm3A1 LYS 36 HG2 0.01 0.17 -0.06 -0.04 1.46 1.53 2cm3A1 LYS 36 HG3 0.01 -0.11 -0.05 -0.04 1.46 1.27 2cm3A1 LYS 36 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 2cm3A1 LYS 36 HD3 -0.02 0.12 -0.29 -0.04 1.68 1.44 2cm3A1 LYS 36 HE2 0.03 -0.04 -0.12 -0.04 2.99 2.82 2cm3A1 LYS 36 HE3 0.03 -0.08 -0.06 -0.04 2.99 2.84 2cm3A1 LEU 37 H -0.15 0.56 -0.17 -0.55 8.37 8.07 2cm3A1 LEU 37 HA -0.05 0.05 0.44 -0.75 4.35 4.04 2cm3A1 LEU 37 HB2 -0.12 0.05 0.10 -0.04 1.64 1.62 2cm3A1 LEU 37 HB3 -0.05 -0.13 0.07 -0.04 1.64 1.48 2cm3A1 LEU 37 HG -0.08 0.12 0.16 -0.04 1.64 1.80 2cm3A1 LEU 37 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 2cm3A1 LEU 37 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 2cm3A1 PRO 38 HA -0.03 0.12 0.45 -0.51 4.44 4.47 2cm3A1 PRO 38 HB2 -0.01 -0.02 0.09 -0.04 2.28 2.29 2cm3A1 PRO 38 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2cm3A1 PRO 38 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 2cm3A1 PRO 38 HG3 -0.01 0.10 0.13 -0.04 2.03 2.20 2cm3A1 PRO 38 HD2 -0.02 0.04 0.23 -0.04 3.68 3.88 2cm3A1 PRO 38 HD3 -0.03 0.19 0.27 -0.04 3.65 4.05 2cm3A1 LYS 39 H -0.03 0.12 -0.22 -0.55 8.42 7.74 2cm3A1 LYS 39 HA -0.01 0.08 0.42 -0.75 4.32 4.06 2cm3A1 LYS 39 HB2 0.00 0.01 0.10 -0.04 1.87 1.95 2cm3A1 LYS 39 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 2cm3A1 LYS 39 HG2 -0.03 -0.05 -0.05 -0.04 1.46 1.28 2cm3A1 LYS 39 HG3 -0.03 0.08 -0.36 -0.04 1.46 1.10 2cm3A1 LYS 39 HD2 0.00 0.00 -0.04 -0.04 1.69 1.62 2cm3A1 LYS 39 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 2cm3A1 LYS 39 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.91 2cm3A1 LYS 39 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2cm3A1 ASN 40 H -0.07 0.57 -0.63 -0.55 8.53 7.85 2cm3A1 ASN 40 HA -0.00 0.14 0.83 -0.75 4.76 4.97 2cm3A1 ASN 40 HB2 -0.30 0.23 -0.04 -0.04 2.88 2.73 2cm3A1 ASN 40 HB3 -0.44 -0.02 0.08 -0.04 2.79 2.35 2cm3A1 ASN 40 HD21 -0.08 -0.10 -0.10 -0.04 7.03 6.71 2cm3A1 ASN 40 HD22 -0.44 0.31 -0.08 -0.04 7.74 7.48 2cm3A1 LYS 41 H -0.02 0.36 -0.19 -0.55 8.42 8.01 2cm3A1 LYS 41 HA -0.02 0.17 0.46 -0.75 4.32 4.18 2cm3A1 LYS 41 HB2 -0.02 0.08 0.13 -0.04 1.87 2.03 2cm3A1 LYS 41 HB3 -0.01 -0.02 0.12 -0.04 1.79 1.85 2cm3A1 LYS 41 HG2 -0.00 -0.02 -0.18 -0.04 1.46 1.21 2cm3A1 LYS 41 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 2cm3A1 LYS 41 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 2cm3A1 LYS 41 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 2cm3A1 LYS 41 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2cm3A1 LYS 41 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 2cm3A1 ASN 42 H 0.02 0.15 -0.17 -0.55 8.53 7.98 2cm3A1 ASN 42 HA 0.01 0.20 0.53 -0.75 4.76 4.74 2cm3A1 ASN 42 HB2 0.02 -0.03 0.13 -0.04 2.88 2.95 2cm3A1 ASN 42 HB3 0.01 -0.00 0.05 -0.04 2.79 2.81 2cm3A1 ASN 42 HD21 0.03 0.03 -0.03 -0.04 7.03 7.03 2cm3A1 ASN 42 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 2cm3A1 ARG 43 H 0.06 0.32 -0.89 -0.55 8.46 7.39 2cm3A1 ARG 43 HA 0.10 0.06 0.75 -0.75 4.34 4.49 2cm3A1 ARG 43 HB2 0.24 0.23 -0.01 -0.04 1.90 2.33 2cm3A1 ARG 43 HB3 0.24 -0.06 0.08 -0.04 1.80 2.02 2cm3A1 ARG 43 HG2 0.16 -0.04 -0.12 -0.04 1.67 1.63 2cm3A1 ARG 43 HG3 0.11 -0.04 -0.12 -0.04 1.67 1.58 2cm3A1 ARG 43 HD2 0.22 -0.03 -0.02 -0.04 3.22 3.35 2cm3A1 ARG 43 HD3 0.11 0.15 0.04 -0.04 3.22 3.47 2cm3A1 ASN 44 H 0.05 0.35 -0.23 -0.55 8.53 8.14 2cm3A1 ASN 44 HA 0.07 0.08 0.89 -0.75 4.76 5.04 2cm3A1 ASN 44 HB2 0.03 0.10 0.09 -0.04 2.88 3.05 2cm3A1 ASN 44 HB3 0.05 0.05 -0.03 -0.04 2.79 2.82 2cm3A1 ASN 44 HD21 -0.12 0.13 0.07 -0.04 7.03 7.08 2cm3A1 ASN 44 HD22 -0.02 -0.07 0.02 -0.04 7.74 7.63 2cm3A1 ARG 45 H -0.03 0.15 0.17 -0.55 8.46 8.19 2cm3A1 ARG 45 HA -0.21 0.12 0.58 -0.75 4.34 4.08 2cm3A1 ARG 45 HB2 -0.16 0.07 0.07 -0.04 1.90 1.85 2cm3A1 ARG 45 HB3 -0.20 -0.04 0.16 -0.04 1.80 1.69 2cm3A1 ARG 45 HG2 -1.48 -0.10 -0.14 -0.04 1.67 -0.09 2cm3A1 ARG 45 HG3 -0.41 -0.01 0.05 -0.04 1.67 1.26 2cm3A1 ARG 45 HD2 -0.02 0.14 0.04 -0.04 3.22 3.34 2cm3A1 ARG 45 HD3 -0.12 -0.07 -0.00 -0.04 3.22 2.99 2cm3A1 TYR 46 H 0.03 0.21 0.10 -0.55 8.29 8.08 2cm3A1 TYR 46 HA 0.01 0.19 0.92 -0.75 4.56 4.92 2cm3A1 TYR 46 HB2 0.00 0.04 0.09 -0.04 3.06 3.15 2cm3A1 TYR 46 HB3 0.00 -0.09 0.02 -0.04 2.98 2.86 2cm3A1 TYR 46 HD2 -0.00 0.01 0.02 -0.04 7.15 7.13 2cm3A1 TYR 46 HE2 -0.01 -0.04 -0.17 -0.04 6.85 6.60 2cm3A1 ARG 47 H 0.11 0.17 0.11 -0.55 8.46 8.30 2cm3A1 ARG 47 HA 0.05 0.19 0.36 -0.75 4.34 4.18 2cm3A1 ARG 47 HB2 0.06 -0.06 0.06 -0.04 1.90 1.92 2cm3A1 ARG 47 HB3 0.04 0.05 0.02 -0.04 1.80 1.86 2cm3A1 ARG 47 HG2 0.02 0.09 0.01 -0.04 1.67 1.75 2cm3A1 ARG 47 HG3 0.04 -0.02 0.05 -0.04 1.67 1.70 2cm3A1 ARG 47 HD2 0.04 -0.04 0.02 -0.04 3.22 3.20 2cm3A1 ARG 47 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 2cm3A1 ASP 48 H 0.10 -0.01 -0.21 -0.55 8.40 7.73 2cm3A1 ASP 48 HA 0.04 0.19 0.51 -0.75 4.63 4.61 2cm3A1 ASP 48 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 2cm3A1 ASP 48 HB3 0.03 -0.01 0.03 -0.04 2.70 2.71 2cm3A1 VAL 49 H 0.10 0.37 -0.65 -0.55 8.24 7.51 2cm3A1 VAL 49 HA 0.00 0.19 0.93 -0.75 4.13 4.50 2cm3A1 VAL 49 HB 0.14 -0.05 0.13 -0.04 2.12 2.31 2cm3A1 VAL 49 HG13 0.01 0.02 -0.20 -0.04 0.97 0.76 2cm3A1 VAL 49 HG23 -0.02 -0.05 -0.25 -0.04 0.95 0.59 2cm3A1 SER 50 H -0.03 0.22 0.01 -0.55 8.46 8.11 2cm3A1 SER 50 HA 0.05 0.21 0.93 -0.75 4.49 4.93 2cm3A1 SER 50 HB2 0.02 -0.06 -0.10 -0.04 3.95 3.77 2cm3A1 SER 50 HB3 0.05 0.05 -0.03 -0.04 3.93 3.96 2cm3A1 PRO 51 HA -0.16 0.06 0.56 -0.51 4.44 4.39 2cm3A1 PRO 51 HB2 0.00 0.17 0.05 -0.04 2.28 2.46 2cm3A1 PRO 51 HB3 -0.03 -0.02 -0.04 -0.04 2.02 1.89 2cm3A1 PRO 51 HG2 0.20 -0.05 0.09 -0.04 2.03 2.23 2cm3A1 PRO 51 HG3 0.08 0.09 0.20 -0.04 2.03 2.36 2cm3A1 PRO 51 HD2 0.18 0.08 0.23 -0.04 3.68 4.14 2cm3A1 PRO 51 HD3 0.09 0.11 0.18 -0.04 3.65 3.99 2cm3A1 PHE 52 H -0.21 0.17 0.13 -0.55 8.34 7.88 2cm3A1 PHE 52 HA 0.04 0.17 0.48 -0.75 4.62 4.56 2cm3A1 PHE 52 HB2 -0.37 0.04 0.08 -0.04 3.15 2.86 2cm3A1 PHE 52 HB3 -0.13 -0.11 0.06 -0.04 3.06 2.85 2cm3A1 PHE 52 HD2 0.07 0.11 -0.26 -0.04 7.28 7.16 2cm3A1 PHE 52 HE2 0.15 0.20 -0.15 -0.04 7.38 7.53 2cm3A1 PHE 52 HZ 0.10 0.13 -0.08 -0.04 7.32 7.44 2cm3A1 ASP 53 H 0.21 0.80 0.37 -0.55 8.40 9.23 2cm3A1 ASP 53 HA 0.09 0.06 0.44 -0.75 4.63 4.47 2cm3A1 ASP 53 HB2 0.11 0.04 0.13 -0.04 2.71 2.94 2cm3A1 ASP 53 HB3 0.08 0.05 0.02 -0.04 2.70 2.81 2cm3A1 HIS 54 H 0.08 0.08 -0.09 -0.55 8.41 7.93 2cm3A1 HIS 54 HA -0.01 0.11 0.37 -0.75 4.63 4.35 2cm3A1 HIS 54 HB2 -0.14 0.04 0.11 -0.04 3.26 3.23 2cm3A1 HIS 54 HB3 -0.16 -0.07 0.12 -0.04 3.20 3.04 2cm3A1 HIS 54 HD2 -0.53 -0.11 0.06 -0.04 6.97 6.35 2cm3A1 HIS 54 HE1 -0.40 0.08 0.03 -0.04 7.75 7.42 2cm3A1 SER 55 H -0.32 0.08 -0.29 -0.55 8.46 7.39 2cm3A1 SER 55 HA 0.06 0.22 0.97 -0.75 4.49 4.99 2cm3A1 SER 55 HB2 0.15 0.13 0.33 -0.04 3.95 4.51 2cm3A1 SER 55 HB3 0.03 -0.04 0.09 -0.04 3.93 3.96 2cm3A1 ARG 56 H -0.01 0.18 -0.12 -0.55 8.46 7.96 2cm3A1 ARG 56 HA -0.02 0.17 0.73 -0.75 4.34 4.47 2cm3A1 ARG 56 HB2 0.01 0.02 0.19 -0.04 1.90 2.09 2cm3A1 ARG 56 HB3 0.05 0.20 0.10 -0.04 1.80 2.11 2cm3A1 ARG 56 HG2 0.05 0.16 0.06 -0.04 1.67 1.90 2cm3A1 ARG 56 HG3 0.03 0.01 -0.40 -0.04 1.67 1.26 2cm3A1 ARG 56 HD2 0.19 -0.00 -0.04 -0.04 3.22 3.32 2cm3A1 ARG 56 HD3 0.13 -0.10 -0.02 -0.04 3.22 3.19 2cm3A1 ILE 57 H -0.07 0.47 0.26 -0.55 8.25 8.37 2cm3A1 ILE 57 HA -0.02 0.11 0.63 -0.75 4.18 4.15 2cm3A1 ILE 57 HB -0.12 -0.06 0.03 -0.04 1.89 1.69 2cm3A1 ILE 57 HG12 -0.06 -0.02 -0.37 -0.04 1.49 0.99 2cm3A1 ILE 57 HG13 -0.10 -0.03 -0.19 -0.04 1.21 0.84 2cm3A1 ILE 57 HG23 -0.09 -0.01 -0.32 -0.04 0.93 0.47 2cm3A1 ILE 57 HD13 -0.04 0.03 -0.15 -0.04 0.88 0.68 2cm3A1 LYS 58 H 0.02 0.16 0.12 -0.55 8.42 8.17 2cm3A1 LYS 58 HA -0.00 0.24 0.86 -0.75 4.32 4.66 2cm3A1 LYS 58 HB2 0.08 -0.03 0.10 -0.04 1.87 1.97 2cm3A1 LYS 58 HB3 0.06 0.02 0.05 -0.04 1.79 1.88 2cm3A1 LYS 58 HG2 0.04 -0.01 -0.14 -0.04 1.46 1.31 2cm3A1 LYS 58 HG3 0.04 0.11 -0.02 -0.04 1.46 1.54 2cm3A1 LYS 58 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 2cm3A1 LYS 58 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 2cm3A1 LYS 58 HE2 0.03 -0.07 -0.01 -0.04 2.99 2.90 2cm3A1 LYS 58 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 2cm3A1 LEU 59 H -0.03 0.57 0.26 -0.55 8.37 8.63 2cm3A1 LEU 59 HA -0.06 0.07 0.46 -0.75 4.35 4.07 2cm3A1 LEU 59 HB2 -0.04 -0.08 0.05 -0.04 1.64 1.53 2cm3A1 LEU 59 HB3 -0.03 -0.04 -0.08 -0.04 1.64 1.45 2cm3A1 LEU 59 HG -0.14 0.10 -0.26 -0.04 1.64 1.31 2cm3A1 LEU 59 HD13 -0.23 -0.01 -0.17 -0.04 0.93 0.49 2cm3A1 LEU 59 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.63 2cm3A1 HIS 60 H 0.00 0.14 0.03 -0.55 8.41 8.04 2cm3A1 HIS 60 HA 0.02 0.17 0.53 -0.75 4.63 4.60 2cm3A1 HIS 60 HB2 0.05 -0.03 0.19 -0.04 3.26 3.44 2cm3A1 HIS 60 HB3 0.04 -0.02 0.13 -0.04 3.20 3.31 2cm3A1 HIS 60 HD2 0.01 0.10 -0.35 -0.04 6.97 6.69 2cm3A1 HIS 60 HE1 0.03 0.09 0.01 -0.04 7.75 7.84 2cm3A1 GLN 61 H 0.08 0.66 -0.12 -0.55 8.47 8.54 2cm3A1 GLN 61 HA 0.05 0.13 0.66 -0.75 4.36 4.46 2cm3A1 GLN 61 HB2 0.03 0.07 -0.28 -0.04 2.15 1.92 2cm3A1 GLN 61 HB3 0.03 -0.20 -0.10 -0.04 2.02 1.72 2cm3A1 GLN 61 HG2 0.05 0.07 0.03 -0.04 2.40 2.51 2cm3A1 GLN 61 HG3 0.06 0.01 -0.49 -0.04 2.39 1.92 2cm3A1 GLN 61 HE21 0.07 -0.01 -0.10 -0.04 6.97 6.89 2cm3A1 GLN 61 HE22 0.05 -0.00 -0.13 -0.04 7.69 7.57 2cm3A1 GLU 62 H 0.03 0.12 0.09 -0.55 8.60 8.29 2cm3A1 GLU 62 HA 0.02 0.17 0.52 -0.75 4.29 4.25 2cm3A1 GLU 62 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 2cm3A1 GLU 62 HB3 0.02 -0.06 0.11 -0.04 1.99 2.02 2cm3A1 GLU 62 HG2 0.01 0.02 -0.22 -0.04 2.34 2.11 2cm3A1 GLU 62 HG3 0.01 0.02 0.02 -0.04 2.34 2.36 2cm3A1 ASP 63 H 0.02 0.00 -0.02 -0.55 8.40 7.86 2cm3A1 ASP 63 HA 0.02 0.08 0.37 -0.75 4.63 4.34 2cm3A1 ASP 63 HB2 0.02 0.00 0.10 -0.04 2.71 2.79 2cm3A1 ASP 63 HB3 0.02 -0.07 0.11 -0.04 2.70 2.72 2cm3A1 ASN 64 H 0.01 0.12 -0.19 -0.55 8.53 7.92 2cm3A1 ASN 64 HA 0.02 0.19 0.71 -0.75 4.76 4.93 2cm3A1 ASN 64 HB2 0.01 0.06 -0.18 -0.04 2.88 2.72 2cm3A1 ASN 64 HB3 -0.02 -0.01 0.09 -0.04 2.79 2.81 2cm3A1 ASN 64 HD21 0.04 0.02 -0.10 -0.04 7.03 6.96 2cm3A1 ASN 64 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 2cm3A1 ASP 65 H 0.03 0.23 -0.02 -0.55 8.40 8.10 2cm3A1 ASP 65 HA -0.01 0.13 0.66 -0.75 4.63 4.65 2cm3A1 ASP 65 HB2 0.04 -0.01 0.31 -0.04 2.71 3.00 2cm3A1 ASP 65 HB3 0.04 0.23 0.14 -0.04 2.70 3.06 2cm3A1 TYR 66 H 0.06 0.04 -0.56 -0.55 8.29 7.28 2cm3A1 TYR 66 HA -0.04 0.28 0.88 -0.75 4.56 4.92 2cm3A1 TYR 66 HB2 -0.03 -0.05 -0.08 -0.04 3.06 2.86 2cm3A1 TYR 66 HB3 -0.05 -0.02 -0.00 -0.04 2.98 2.86 2cm3A1 TYR 66 HD2 -0.02 -0.05 -0.18 -0.04 7.15 6.86 2cm3A1 TYR 66 HE2 -0.01 0.02 -0.14 -0.04 6.85 6.67 2cm3A1 ILE 67 H -0.68 0.44 0.28 -0.55 8.25 7.75 2cm3A1 ILE 67 HA -0.48 0.10 0.67 -0.75 4.18 3.72 2cm3A1 ILE 67 HB -0.23 -0.01 -0.19 -0.04 1.89 1.42 2cm3A1 ILE 67 HG12 -0.19 0.07 -0.24 -0.04 1.49 1.08 2cm3A1 ILE 67 HG13 -0.12 -0.05 0.05 -0.04 1.21 1.05 2cm3A1 ILE 67 HG23 -0.22 0.05 -0.11 -0.04 0.93 0.61 2cm3A1 ILE 67 HD13 -0.13 -0.02 -0.26 -0.04 0.88 0.43 2cm3A1 ASN 68 H -0.30 0.21 0.12 -0.55 8.53 8.01 2cm3A1 ASN 68 HA -0.16 0.09 0.68 -0.75 4.76 4.63 2cm3A1 ASN 68 HB2 0.05 0.12 0.23 -0.04 2.88 3.24 2cm3A1 ASN 68 HB3 -0.04 -0.08 0.34 -0.04 2.79 2.97 2cm3A1 ASN 68 HD21 0.08 0.49 0.25 -0.04 7.03 7.81 2cm3A1 ASN 68 HD22 0.11 -0.07 0.21 -0.04 7.74 7.95 2cm3A1 ALA 69 H -0.15 0.50 0.34 -0.55 8.40 8.54 2cm3A1 ALA 69 HA -0.07 0.20 0.80 -0.75 4.34 4.51 2cm3A1 ALA 69 HB3 -0.13 0.01 -0.13 -0.04 1.41 1.11 2cm3A1 SER 70 H -0.04 0.88 0.40 -0.55 8.46 9.16 2cm3A1 SER 70 HA -0.02 0.25 1.05 -0.75 4.49 5.01 2cm3A1 SER 70 HB2 -0.00 -0.10 0.05 -0.04 3.95 3.86 2cm3A1 SER 70 HB3 0.03 0.27 0.03 -0.04 3.93 4.22 2cm3A1 LEU 71 H 0.02 0.91 0.34 -0.55 8.37 9.09 2cm3A1 LEU 71 HA -0.01 0.15 0.91 -0.75 4.35 4.65 2cm3A1 LEU 71 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.61 2cm3A1 LEU 71 HB3 0.03 0.08 0.20 -0.04 1.64 1.91 2cm3A1 LEU 71 HG -0.04 -0.09 -0.41 -0.04 1.64 1.06 2cm3A1 LEU 71 HD13 -0.04 0.03 -0.08 -0.04 0.93 0.79 2cm3A1 LEU 71 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 2cm3A1 ILE 72 H -0.01 0.88 0.36 -0.55 8.25 8.93 2cm3A1 ILE 72 HA -0.41 0.12 0.76 -0.75 4.18 3.90 2cm3A1 ILE 72 HB 0.07 0.02 0.17 -0.04 1.89 2.11 2cm3A1 ILE 72 HG12 0.01 -0.08 -0.10 -0.04 1.49 1.29 2cm3A1 ILE 72 HG13 0.12 0.07 -0.07 -0.04 1.21 1.28 2cm3A1 ILE 72 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.62 2cm3A1 ILE 72 HD13 0.06 0.02 -0.46 -0.04 0.88 0.45 2cm3A1 LYS 73 H -1.31 0.23 0.06 -0.55 8.42 6.84 2cm3A1 LYS 73 HA -0.19 0.22 0.98 -0.75 4.32 4.57 2cm3A1 LYS 73 HB2 -0.14 0.04 -0.08 -0.04 1.87 1.64 2cm3A1 LYS 73 HB3 -0.17 -0.03 0.14 -0.04 1.79 1.69 2cm3A1 LYS 73 HG2 -0.05 -0.07 -0.30 -0.04 1.46 1.00 2cm3A1 LYS 73 HG3 -0.08 0.05 -0.14 -0.04 1.46 1.26 2cm3A1 LYS 73 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.61 2cm3A1 LYS 73 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.58 2cm3A1 LYS 73 HE2 -0.03 0.05 -0.09 -0.04 2.99 2.89 2cm3A1 LYS 73 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 2cm3A1 MET 74 H -0.07 0.78 0.16 -0.55 8.47 8.79 2cm3A1 MET 74 HA 0.01 0.08 0.73 -0.75 4.52 4.58 2cm3A1 MET 74 HB2 0.04 0.09 0.18 -0.04 2.15 2.42 2cm3A1 MET 74 HB3 0.05 -0.14 0.04 -0.04 2.03 1.93 2cm3A1 MET 74 HG2 0.14 0.12 -0.13 -0.04 2.63 2.73 2cm3A1 MET 74 HG3 0.13 -0.02 -0.07 -0.04 2.56 2.56 2cm3A1 MET 74 HE3 0.09 -0.02 -0.05 -0.04 2.10 2.09 2cm3A1 GLU 75 H 0.05 0.29 0.09 -0.55 8.60 8.48 2cm3A1 GLU 75 HA 0.00 0.11 0.25 -0.75 4.29 3.90 2cm3A1 GLU 75 HB2 0.06 -0.10 0.15 -0.04 2.09 2.15 2cm3A1 GLU 75 HB3 0.03 0.04 -0.02 -0.04 1.99 2.00 2cm3A1 GLU 75 HG2 0.09 0.10 0.08 -0.04 2.34 2.56 2cm3A1 GLU 75 HG3 0.07 -0.00 0.04 -0.04 2.34 2.41 2cm3A1 GLU 76 H 0.03 0.04 -0.05 -0.55 8.60 8.08 2cm3A1 GLU 76 HA 0.01 0.16 0.48 -0.75 4.29 4.19 2cm3A1 GLU 76 HB2 0.03 -0.03 0.07 -0.04 2.09 2.12 2cm3A1 GLU 76 HB3 0.03 -0.06 0.02 -0.04 1.99 1.93 2cm3A1 GLU 76 HG2 0.01 0.10 -0.21 -0.04 2.34 2.19 2cm3A1 GLU 76 HG3 0.01 0.01 0.01 -0.04 2.34 2.34 2cm3A1 ALA 77 H 0.02 -0.02 -0.18 -0.55 8.40 7.68 2cm3A1 ALA 77 HA 0.00 0.09 0.34 -0.75 4.34 4.02 2cm3A1 ALA 77 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 2cm3A1 GLN 78 H -0.01 0.10 -0.82 -0.55 8.47 7.19 2cm3A1 GLN 78 HA -0.03 0.05 0.23 -0.75 4.36 3.85 2cm3A1 GLN 78 HB2 -0.03 0.14 -0.03 -0.04 2.15 2.19 2cm3A1 GLN 78 HB3 -0.04 -0.08 0.16 -0.04 2.02 2.02 2cm3A1 GLN 78 HG2 -0.01 0.13 0.05 -0.04 2.40 2.52 2cm3A1 GLN 78 HG3 -0.01 0.28 -0.20 -0.04 2.39 2.42 2cm3A1 GLN 78 HE21 -0.01 -0.08 0.02 -0.04 6.97 6.86 2cm3A1 GLN 78 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 2cm3A1 ARG 79 H -0.06 0.25 -0.04 -0.55 8.46 8.06 2cm3A1 ARG 79 HA -0.18 0.18 0.68 -0.75 4.34 4.27 2cm3A1 ARG 79 HB2 -0.14 0.17 -0.23 -0.04 1.90 1.65 2cm3A1 ARG 79 HB3 -0.14 -0.16 -0.11 -0.04 1.80 1.35 2cm3A1 ARG 79 HG2 -1.29 -0.08 -0.23 -0.04 1.67 0.03 2cm3A1 ARG 79 HG3 -0.44 0.11 0.10 -0.04 1.67 1.40 2cm3A1 ARG 79 HD2 -0.10 -0.09 -0.12 -0.04 3.22 2.87 2cm3A1 ARG 79 HD3 -0.25 -0.09 -0.04 -0.04 3.22 2.80 2cm3A1 SER 80 H -0.27 0.28 0.14 -0.55 8.46 8.07 2cm3A1 SER 80 HA -0.16 0.25 1.10 -0.75 4.49 4.93 2cm3A1 SER 80 HB2 -0.13 0.06 0.05 -0.04 3.95 3.89 2cm3A1 SER 80 HB3 -0.10 0.02 -0.02 -0.04 3.93 3.78 2cm3A1 TYR 81 H 0.05 0.59 0.36 -0.55 8.29 8.73 2cm3A1 TYR 81 HA -0.02 0.19 0.78 -0.75 4.56 4.76 2cm3A1 TYR 81 HB2 -0.02 -0.09 -0.08 -0.04 3.06 2.83 2cm3A1 TYR 81 HB3 0.02 -0.00 -0.03 -0.04 2.98 2.93 2cm3A1 TYR 81 HD2 0.02 0.04 -0.12 -0.04 7.15 7.05 2cm3A1 TYR 81 HE2 -0.06 -0.02 -0.14 -0.04 6.85 6.59 2cm3A1 ILE 82 H 0.06 0.73 0.21 -0.55 8.25 8.71 2cm3A1 ILE 82 HA 0.00 0.38 1.21 -0.75 4.18 5.02 2cm3A1 ILE 82 HB -0.06 0.05 0.10 -0.04 1.89 1.94 2cm3A1 ILE 82 HG12 -0.05 0.01 -0.11 -0.04 1.49 1.31 2cm3A1 ILE 82 HG13 -0.04 -0.06 -0.22 -0.04 1.21 0.85 2cm3A1 ILE 82 HG23 -0.09 -0.02 -0.25 -0.04 0.93 0.52 2cm3A1 ILE 82 HD13 -0.09 0.02 -0.12 -0.04 0.88 0.65 2cm3A1 LEU 83 H 0.01 0.51 0.27 -0.55 8.37 8.61 2cm3A1 LEU 83 HA 0.01 0.26 1.02 -0.75 4.35 4.89 2cm3A1 LEU 83 HB2 0.00 0.00 0.10 -0.04 1.64 1.70 2cm3A1 LEU 83 HB3 -0.01 0.15 0.01 -0.04 1.64 1.76 2cm3A1 LEU 83 HG -0.01 -0.11 -0.15 -0.04 1.64 1.34 2cm3A1 LEU 83 HD13 0.01 0.02 -0.39 -0.04 0.93 0.52 2cm3A1 LEU 83 HD23 -0.03 0.01 -0.20 -0.04 0.89 0.63 2cm3A1 THR 84 H 0.03 0.55 0.40 -0.55 8.28 8.71 2cm3A1 THR 84 HA -0.03 0.15 0.77 -0.75 4.39 4.53 2cm3A1 THR 84 HB -0.08 -0.05 -0.20 -0.04 4.32 3.96 2cm3A1 THR 84 HG23 0.02 0.03 -0.21 -0.04 1.22 1.02 2cm3A1 GLN 85 H -0.03 0.34 0.16 -0.55 8.47 8.40 2cm3A1 GLN 85 HA 0.04 -0.18 0.05 -0.75 4.36 3.51 2cm3A1 GLN 85 HB2 0.02 0.13 0.22 -0.04 2.15 2.48 2cm3A1 GLN 85 HB3 0.03 0.01 0.11 -0.04 2.02 2.14 2cm3A1 GLN 85 HG2 -0.04 0.02 0.08 -0.04 2.40 2.41 2cm3A1 GLN 85 HG3 -0.07 0.23 -0.42 -0.04 2.39 2.09 2cm3A1 GLN 85 HE21 0.00 0.16 -0.12 -0.04 6.97 6.97 2cm3A1 GLN 85 HE22 -0.04 -0.13 -0.02 -0.04 7.69 7.47 2cm3A1 GLY 86 H 0.04 0.40 0.25 -0.55 8.43 8.57 2cm3A1 GLY 86 HA2 -0.54 0.04 0.48 -0.51 4.01 3.48 2cm3A1 GLY 86 HA3 -0.02 0.02 0.48 -0.51 4.01 3.98 2cm3A1 PRO 87 HA -0.20 0.05 0.34 -0.51 4.44 4.13 2cm3A1 PRO 87 HB2 -0.28 -0.07 -0.12 -0.04 2.28 1.76 2cm3A1 PRO 87 HB3 -0.35 0.00 -0.12 -0.04 2.02 1.51 2cm3A1 PRO 87 HG2 -2.19 0.00 -0.01 -0.04 2.03 -0.21 2cm3A1 PRO 87 HG3 -1.34 0.11 0.03 -0.04 2.03 0.79 2cm3A1 PRO 87 HD2 -0.67 0.03 0.15 -0.04 3.68 3.15 2cm3A1 PRO 87 HD3 -1.31 0.21 0.20 -0.04 3.65 2.71 2cm3A1 LEU 88 H -0.08 0.06 0.13 -0.55 8.37 7.94 2cm3A1 LEU 88 HA -0.05 0.25 0.69 -0.75 4.35 4.49 2cm3A1 LEU 88 HB2 -0.02 -0.06 0.10 -0.04 1.64 1.61 2cm3A1 LEU 88 HB3 -0.03 -0.01 0.09 -0.04 1.64 1.65 2cm3A1 LEU 88 HG -0.07 0.07 -0.15 -0.04 1.64 1.46 2cm3A1 LEU 88 HD13 -0.03 0.05 -0.42 -0.04 0.93 0.50 2cm3A1 LEU 88 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.77 2cm3A1 PRO 89 HA 0.01 0.06 0.37 -0.51 4.44 4.38 2cm3A1 PRO 89 HB2 -0.01 0.04 0.03 -0.04 2.28 2.31 2cm3A1 PRO 89 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 2cm3A1 PRO 89 HG2 -0.01 0.09 0.07 -0.04 2.03 2.13 2cm3A1 PRO 89 HG3 -0.01 0.03 0.07 -0.04 2.03 2.07 2cm3A1 PRO 89 HD2 -0.02 0.16 0.19 -0.04 3.68 3.96 2cm3A1 PRO 89 HD3 -0.02 0.20 0.18 -0.04 3.65 3.96 2cm3A1 ASN 90 H -0.02 0.09 -0.47 -0.55 8.53 7.58 2cm3A1 ASN 90 HA -0.03 0.22 0.97 -0.75 4.76 5.16 2cm3A1 ASN 90 HB2 -0.00 0.01 0.11 -0.04 2.88 2.96 2cm3A1 ASN 90 HB3 -0.00 0.01 -0.01 -0.04 2.79 2.75 2cm3A1 ASN 90 HD21 0.06 0.27 -0.16 -0.04 7.03 7.17 2cm3A1 ASN 90 HD22 0.07 -0.06 -0.11 -0.04 7.74 7.60 2cm3A1 THR 91 H -0.06 0.33 -0.09 -0.55 8.28 7.91 2cm3A1 THR 91 HA -0.45 0.23 0.98 -0.75 4.39 4.39 2cm3A1 THR 91 HB 0.09 0.01 0.23 -0.04 4.32 4.61 2cm3A1 THR 91 HG23 0.16 0.07 0.01 -0.04 1.22 1.41 2cm3A1 CYS 92 H -0.08 0.28 -0.22 -0.55 8.50 7.94 2cm3A1 CYS 92 HA -0.15 0.09 0.39 -0.75 4.58 4.16 2cm3A1 CYS 92 HB2 0.14 0.01 -0.00 -0.04 2.97 3.08 2cm3A1 CYS 92 HB3 0.16 0.09 -0.06 -0.04 2.97 3.12 2cm3A1 GLY 93 H -0.17 0.15 -0.23 -0.55 8.43 7.63 2cm3A1 GLY 93 HA2 -0.45 0.14 0.44 -0.51 4.01 3.62 2cm3A1 GLY 93 HA3 -0.06 -0.02 0.21 -0.51 4.01 3.63 2cm3A1 HIS 94 H -0.28 0.05 -0.36 -0.55 8.41 7.28 2cm3A1 HIS 94 HA -0.04 0.08 0.37 -0.75 4.63 4.29 2cm3A1 HIS 94 HB2 -0.06 0.11 0.15 -0.04 3.26 3.42 2cm3A1 HIS 94 HB3 -0.08 0.07 -0.01 -0.04 3.20 3.15 2cm3A1 HIS 94 HD2 0.00 -0.05 -0.11 -0.04 6.97 6.78 2cm3A1 HIS 94 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 2cm3A1 PHE 95 H -0.01 0.71 -0.09 -0.55 8.34 8.40 2cm3A1 PHE 95 HA -0.29 0.05 0.30 -0.75 4.62 3.92 2cm3A1 PHE 95 HB2 -0.42 -0.00 0.09 -0.04 3.15 2.78 2cm3A1 PHE 95 HB3 -0.59 0.07 0.13 -0.04 3.06 2.63 2cm3A1 PHE 95 HD2 -1.36 0.05 -0.22 -0.04 7.28 5.72 2cm3A1 PHE 95 HE2 -1.14 0.02 -0.17 -0.04 7.38 6.05 2cm3A1 PHE 95 HZ -0.42 -0.00 -0.15 -0.04 7.32 6.71 2cm3A1 TRP 96 H -0.06 0.38 -0.36 -0.55 7.97 7.38 2cm3A1 TRP 96 HA -0.01 0.07 0.49 -0.75 4.62 4.42 2cm3A1 TRP 96 HB2 -0.34 0.02 0.06 -0.04 3.23 2.93 2cm3A1 TRP 96 HB3 0.03 -0.03 -0.07 -0.04 3.23 3.11 2cm3A1 TRP 96 HD1 -0.90 0.03 -0.05 -0.04 7.22 6.26 2cm3A1 TRP 96 HE1 0.42 0.33 -0.06 -0.04 10.20 10.85 2cm3A1 TRP 96 HE3 0.17 -0.02 -0.06 -0.04 7.59 7.64 2cm3A1 TRP 96 HZ2 0.57 -0.05 -0.22 -0.04 7.44 7.70 2cm3A1 TRP 96 HZ3 0.21 0.04 -0.17 -0.04 7.13 7.17 2cm3A1 TRP 96 HH2 0.36 -0.01 -0.18 -0.04 7.19 7.32 2cm3A1 GLU 97 H 0.06 0.52 -0.22 -0.55 8.60 8.41 2cm3A1 GLU 97 HA 0.13 0.03 0.46 -0.75 4.29 4.17 2cm3A1 GLU 97 HB2 0.06 -0.01 0.08 -0.04 2.09 2.18 2cm3A1 GLU 97 HB3 0.06 0.07 0.21 -0.04 1.99 2.29 2cm3A1 GLU 97 HG2 -0.02 0.04 -0.26 -0.04 2.34 2.06 2cm3A1 GLU 97 HG3 0.03 -0.04 -0.06 -0.04 2.34 2.23 2cm3A1 MET 98 H -0.10 0.62 -0.24 -0.55 8.47 8.19 2cm3A1 MET 98 HA -0.13 -0.00 0.26 -0.75 4.52 3.89 2cm3A1 MET 98 HB2 -0.19 -0.03 -0.04 -0.04 2.15 1.85 2cm3A1 MET 98 HB3 -0.37 0.17 0.08 -0.04 2.03 1.87 2cm3A1 MET 98 HG2 -0.29 0.03 -0.41 -0.04 2.63 1.93 2cm3A1 MET 98 HG3 -0.18 -0.02 -0.16 -0.04 2.56 2.16 2cm3A1 MET 98 HE3 -0.47 0.00 -0.11 -0.04 2.10 1.48 2cm3A1 VAL 99 H -0.30 0.45 -0.17 -0.55 8.24 7.68 2cm3A1 VAL 99 HA -0.16 0.01 0.25 -0.75 4.13 3.48 2cm3A1 VAL 99 HB 0.29 0.09 0.05 -0.04 2.12 2.51 2cm3A1 VAL 99 HG13 0.27 -0.01 -0.30 -0.04 0.97 0.89 2cm3A1 VAL 99 HG23 -0.64 0.06 -0.03 -0.04 0.95 0.30 2cm3A1 TRP 100 H 0.31 0.43 -0.39 -0.55 7.97 7.77 2cm3A1 TRP 100 HA 0.04 0.04 0.37 -0.75 4.62 4.32 2cm3A1 TRP 100 HB2 0.09 -0.01 0.06 -0.04 3.23 3.32 2cm3A1 TRP 100 HB3 0.02 0.07 0.17 -0.04 3.23 3.45 2cm3A1 TRP 100 HD1 0.01 0.02 -0.24 -0.04 7.22 6.98 2cm3A1 TRP 100 HE1 0.04 -0.02 -0.06 -0.04 10.20 10.12 2cm3A1 TRP 100 HE3 0.08 0.00 -0.15 -0.04 7.59 7.48 2cm3A1 TRP 100 HZ2 0.03 -0.01 -0.05 -0.04 7.44 7.36 2cm3A1 TRP 100 HZ3 0.04 0.13 -0.18 -0.04 7.13 7.07 2cm3A1 TRP 100 HH2 0.03 -0.07 -0.42 -0.04 7.19 6.69 2cm3A1 GLU 101 H 0.16 0.73 0.09 -0.55 8.60 9.03 2cm3A1 GLU 101 HA 0.05 -0.01 0.40 -0.75 4.29 3.98 2cm3A1 GLU 101 HB2 -0.25 0.06 0.14 -0.04 2.09 2.00 2cm3A1 GLU 101 HB3 -0.78 -0.01 0.04 -0.04 1.99 1.20 2cm3A1 GLU 101 HG2 -0.09 -0.02 0.08 -0.04 2.34 2.27 2cm3A1 GLU 101 HG3 0.12 0.01 0.09 -0.04 2.34 2.51 2cm3A1 GLN 102 H -0.09 0.71 -0.26 -0.55 8.47 8.28 2cm3A1 GLN 102 HA -0.06 0.09 0.56 -0.75 4.36 4.19 2cm3A1 GLN 102 HB2 -0.10 0.04 -0.04 -0.04 2.15 2.01 2cm3A1 GLN 102 HB3 -0.07 -0.04 0.09 -0.04 2.02 1.96 2cm3A1 GLN 102 HG2 -0.13 0.06 -0.03 -0.04 2.40 2.26 2cm3A1 GLN 102 HG3 -0.10 -0.08 -0.09 -0.04 2.39 2.08 2cm3A1 GLN 102 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2cm3A1 GLN 102 HE22 -0.04 0.01 0.02 -0.04 7.69 7.64 2cm3A1 LYS 103 H -0.16 0.44 -0.51 -0.55 8.42 7.64 2cm3A1 LYS 103 HA -0.24 0.06 0.34 -0.75 4.32 3.72 2cm3A1 LYS 103 HB2 -0.07 0.11 0.00 -0.04 1.87 1.86 2cm3A1 LYS 103 HB3 -0.10 -0.08 0.21 -0.04 1.79 1.77 2cm3A1 LYS 103 HG2 -0.25 0.01 0.03 -0.04 1.46 1.20 2cm3A1 LYS 103 HG3 -0.12 0.11 -0.21 -0.04 1.46 1.20 2cm3A1 LYS 103 HD2 -0.06 0.03 -0.03 -0.04 1.69 1.59 2cm3A1 LYS 103 HD3 -0.10 -0.06 0.02 -0.04 1.68 1.49 2cm3A1 LYS 103 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.92 2cm3A1 LYS 103 HE3 -0.04 -0.08 0.00 -0.04 2.99 2.83 2cm3A1 SER 104 H -0.07 0.28 -0.22 -0.55 8.46 7.90 2cm3A1 SER 104 HA -0.03 0.14 0.18 -0.75 4.49 4.03 2cm3A1 SER 104 HB2 -0.03 -0.14 -0.06 -0.04 3.95 3.67 2cm3A1 SER 104 HB3 -0.04 -0.03 0.06 -0.04 3.93 3.88 2cm3A1 ARG 105 H -0.06 0.15 0.19 -0.55 8.46 8.19 2cm3A1 ARG 105 HA -0.11 0.18 0.84 -0.75 4.34 4.50 2cm3A1 ARG 105 HB2 -0.78 0.05 0.09 -0.04 1.90 1.22 2cm3A1 ARG 105 HB3 -0.37 0.12 0.21 -0.04 1.80 1.71 2cm3A1 ARG 105 HG2 -0.67 0.06 -0.07 -0.04 1.67 0.95 2cm3A1 ARG 105 HG3 -0.16 -0.11 -0.26 -0.04 1.67 1.10 2cm3A1 ARG 105 HD2 -0.10 -0.07 0.22 -0.04 3.22 3.24 2cm3A1 ARG 105 HD3 -0.28 0.04 0.12 -0.04 3.22 3.06 2cm3A1 GLY 106 H -0.01 0.12 0.23 -0.55 8.43 8.23 2cm3A1 GLY 106 HA2 0.13 0.30 1.12 -0.51 4.01 5.06 2cm3A1 GLY 106 HA3 0.13 -0.02 0.35 -0.51 4.01 3.95 2cm3A1 VAL 107 H 0.16 0.68 0.37 -0.55 8.24 8.90 2cm3A1 VAL 107 HA 0.07 0.25 0.98 -0.75 4.13 4.67 2cm3A1 VAL 107 HB 0.33 -0.07 0.09 -0.04 2.12 2.42 2cm3A1 VAL 107 HG13 0.32 -0.01 -0.21 -0.04 0.97 1.03 2cm3A1 VAL 107 HG23 0.17 0.00 -0.20 -0.04 0.95 0.88 2cm3A1 VAL 108 H -0.03 0.92 0.35 -0.55 8.24 8.93 2cm3A1 VAL 108 HA -0.05 0.24 1.07 -0.75 4.13 4.63 2cm3A1 VAL 108 HB -0.32 -0.04 0.17 -0.04 2.12 1.89 2cm3A1 VAL 108 HG13 -0.52 -0.02 -0.18 -0.04 0.97 0.21 2cm3A1 VAL 108 HG23 -0.28 0.00 -0.11 -0.04 0.95 0.51 2cm3A1 MET 109 H -0.19 0.82 0.38 -0.55 8.47 8.93 2cm3A1 MET 109 HA -0.74 0.24 0.97 -0.75 4.52 4.23 2cm3A1 MET 109 HB2 -0.24 0.02 -0.08 -0.04 2.15 1.81 2cm3A1 MET 109 HB3 -0.53 0.00 0.12 -0.04 2.03 1.58 2cm3A1 MET 109 HG2 -0.57 0.10 -0.11 -0.04 2.63 2.01 2cm3A1 MET 109 HG3 -0.36 -0.08 -0.03 -0.04 2.56 2.05 2cm3A1 MET 109 HE3 0.33 0.00 -0.22 -0.04 2.10 2.18 2cm3A1 LEU 110 H -0.34 0.60 0.39 -0.55 8.37 8.48 2cm3A1 LEU 110 HA 0.01 0.25 1.00 -0.75 4.35 4.85 2cm3A1 LEU 110 HB2 -0.22 -0.15 0.03 -0.04 1.64 1.26 2cm3A1 LEU 110 HB3 -0.18 -0.06 0.14 -0.04 1.64 1.51 2cm3A1 LEU 110 HG -0.22 0.08 -0.33 -0.04 1.64 1.13 2cm3A1 LEU 110 HD13 -0.10 -0.03 -0.33 -0.04 0.93 0.42 2cm3A1 LEU 110 HD23 -0.08 0.03 -0.09 -0.04 0.89 0.70 2cm3A1 ASN 111 H -0.04 0.21 -0.09 -0.55 8.53 8.06 2cm3A1 ASN 111 HA 0.08 0.21 0.87 -0.75 4.76 5.17 2cm3A1 ASN 111 HB2 0.05 0.02 0.01 -0.04 2.88 2.91 2cm3A1 ASN 111 HB3 -0.04 -0.20 -0.19 -0.04 2.79 2.31 2cm3A1 ASN 111 HD21 0.21 0.02 -0.51 -0.04 7.03 6.70 2cm3A1 ASN 111 HD22 0.13 0.31 -0.52 -0.04 7.74 7.61 2cm3A1 ARG 112 H 0.12 0.15 0.07 -0.55 8.46 8.25 2cm3A1 ARG 112 HA 0.33 0.20 0.74 -0.75 4.34 4.84 2cm3A1 ARG 112 HB2 0.11 -0.01 -0.02 -0.04 1.90 1.94 2cm3A1 ARG 112 HB3 0.12 0.01 0.03 -0.04 1.80 1.93 2cm3A1 ARG 112 HG2 0.08 0.04 0.00 -0.04 1.67 1.76 2cm3A1 ARG 112 HG3 0.14 -0.04 -0.21 -0.04 1.67 1.51 2cm3A1 ARG 112 HD2 0.06 0.22 0.02 -0.04 3.22 3.47 2cm3A1 ARG 112 HD3 0.09 -0.06 -0.01 -0.04 3.22 3.20 2cm3A1 VAL 113 H 0.25 0.21 0.05 -0.55 8.24 8.20 2cm3A1 VAL 113 HA 0.14 0.08 0.23 -0.75 4.13 3.84 2cm3A1 VAL 113 HB 0.13 -0.01 0.03 -0.04 2.12 2.23 2cm3A1 VAL 113 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 2cm3A1 VAL 113 HG23 -0.00 0.02 -0.14 -0.04 0.95 0.79 2cm3A1 MET 114 H 0.09 0.03 -0.94 -0.55 8.47 7.10 2cm3A1 MET 114 HA 0.04 -0.05 0.63 -0.75 4.52 4.38 2cm3A1 MET 114 HB2 0.03 -0.03 -0.31 -0.04 2.15 1.80 2cm3A1 MET 114 HB3 0.04 -0.01 0.02 -0.04 2.03 2.04 2cm3A1 MET 114 HG2 0.02 -0.03 -0.06 -0.04 2.63 2.52 2cm3A1 MET 114 HG3 0.02 0.10 -0.15 -0.04 2.56 2.49 2cm3A1 MET 114 HE3 -0.00 -0.03 -0.04 -0.04 2.10 1.99 2cm3A1 GLU 115 H 0.03 0.05 -0.07 -0.55 8.60 8.06 2cm3A1 GLU 115 HA 0.02 0.22 1.02 -0.75 4.29 4.80 2cm3A1 GLU 115 HB2 0.01 -0.07 0.09 -0.04 2.09 2.07 2cm3A1 GLU 115 HB3 -0.03 0.05 -0.01 -0.04 1.99 1.96 2cm3A1 GLU 115 HG2 0.05 0.10 0.00 -0.04 2.34 2.45 2cm3A1 GLU 115 HG3 0.06 -0.03 -0.34 -0.04 2.34 1.99 2cm3A1 LYS 116 H 0.02 0.22 0.12 -0.55 8.42 8.22 2cm3A1 LYS 116 HA 0.04 0.05 0.33 -0.75 4.32 3.99 2cm3A1 LYS 116 HB2 -0.03 0.19 0.68 -0.04 1.87 2.67 2cm3A1 LYS 116 HB3 0.03 -0.07 0.29 -0.04 1.79 1.99 2cm3A1 LYS 116 HG2 -0.27 -0.01 0.01 -0.04 1.46 1.14 2cm3A1 LYS 116 HG3 -0.21 -0.05 -0.38 -0.04 1.46 0.78 2cm3A1 LYS 116 HD2 -0.15 0.01 0.06 -0.04 1.69 1.57 2cm3A1 LYS 116 HD3 -0.10 -0.03 0.06 -0.04 1.68 1.56 2cm3A1 LYS 116 HE2 -2.00 -0.05 -0.03 -0.04 2.99 0.87 2cm3A1 LYS 116 HE3 -0.59 0.17 0.08 -0.04 2.99 2.61 2cm3A1 GLY 117 H 0.03 0.11 0.15 -0.55 8.43 8.19 2cm3A1 GLY 117 HA2 0.03 0.24 0.80 -0.51 4.01 4.56 2cm3A1 GLY 117 HA3 0.03 -0.01 0.32 -0.51 4.01 3.84 2cm3A1 SER 118 H 0.02 0.06 -0.20 -0.55 8.46 7.79 2cm3A1 SER 118 HA 0.02 0.18 0.59 -0.75 4.49 4.53 2cm3A1 SER 118 HB2 0.02 0.06 0.11 -0.04 3.95 4.10 2cm3A1 SER 118 HB3 0.03 0.03 0.16 -0.04 3.93 4.11 2cm3A1 LEU 119 H 0.03 0.19 -0.04 -0.55 8.37 8.00 2cm3A1 LEU 119 HA 0.03 0.02 0.56 -0.75 4.35 4.20 2cm3A1 LEU 119 HB2 0.01 0.17 -0.22 -0.04 1.64 1.56 2cm3A1 LEU 119 HB3 0.01 -0.04 0.06 -0.04 1.64 1.62 2cm3A1 LEU 119 HG 0.01 0.10 0.15 -0.04 1.64 1.86 2cm3A1 LEU 119 HD13 -0.01 -0.02 -0.01 -0.04 0.93 0.86 2cm3A1 LEU 119 HD23 0.01 -0.04 -0.18 -0.04 0.89 0.64 2cm3A1 LYS 120 H 0.05 0.10 -0.00 -0.55 8.42 8.01 2cm3A1 LYS 120 HA 0.07 0.18 0.75 -0.75 4.32 4.56 2cm3A1 LYS 120 HB2 0.07 0.17 -0.03 -0.04 1.87 2.04 2cm3A1 LYS 120 HB3 0.07 -0.13 0.13 -0.04 1.79 1.82 2cm3A1 LYS 120 HG2 0.04 -0.18 0.07 -0.04 1.46 1.35 2cm3A1 LYS 120 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 2cm3A1 LYS 120 HD2 0.05 -0.16 -0.47 -0.04 1.69 1.07 2cm3A1 LYS 120 HD3 0.02 0.15 0.02 -0.04 1.68 1.82 2cm3A1 LYS 120 HE2 0.03 -0.05 0.04 -0.04 2.99 2.97 2cm3A1 LYS 120 HE3 0.14 0.03 0.05 -0.04 2.99 3.17 2cm3A1 CYS 121 H 0.06 0.35 -0.06 -0.55 8.50 8.30 2cm3A1 CYS 121 HA 0.04 0.16 0.49 -0.75 4.58 4.52 2cm3A1 CYS 121 HB2 0.15 0.11 -0.17 -0.04 2.97 3.02 2cm3A1 CYS 121 HB3 0.18 -0.12 -0.32 -0.04 2.97 2.66 2cm3A1 ALA 122 H 0.03 0.48 0.07 -0.55 8.40 8.44 2cm3A1 ALA 122 HA 0.01 0.12 0.55 -0.75 4.34 4.26 2cm3A1 ALA 122 HB3 0.02 -0.02 -0.19 -0.04 1.41 1.18 2cm3A1 GLN 123 H -0.06 0.17 0.02 -0.55 8.47 8.06 2cm3A1 GLN 123 HA -0.51 0.09 0.58 -0.75 4.36 3.77 2cm3A1 GLN 123 HB2 -0.25 0.01 0.09 -0.04 2.15 1.97 2cm3A1 GLN 123 HB3 -0.19 -0.01 0.21 -0.04 2.02 1.99 2cm3A1 GLN 123 HG2 -0.36 -0.03 0.05 -0.04 2.40 2.01 2cm3A1 GLN 123 HG3 -0.49 0.09 0.01 -0.04 2.39 1.95 2cm3A1 GLN 123 HE21 -3.37 -0.08 -0.10 -0.04 6.97 3.39 2cm3A1 GLN 123 HE22 -1.57 0.85 0.05 -0.04 7.69 6.98 2cm3A1 TYR 124 H 0.02 0.36 -0.20 -0.55 8.29 7.91 2cm3A1 TYR 124 HA 0.19 0.09 0.39 -0.75 4.56 4.47 2cm3A1 TYR 124 HB2 0.08 -0.00 0.01 -0.04 3.06 3.12 2cm3A1 TYR 124 HB3 -0.09 -0.04 -0.13 -0.04 2.98 2.67 2cm3A1 TYR 124 HD2 0.29 0.08 -0.21 -0.04 7.15 7.26 2cm3A1 TYR 124 HE2 0.22 -0.00 -0.13 -0.04 6.85 6.90 2cm3A1 TRP 125 H -0.36 0.10 -0.29 -0.55 7.97 6.87 2cm3A1 TRP 125 HA 0.11 0.20 0.69 -0.75 4.62 4.87 2cm3A1 TRP 125 HB2 -0.09 0.05 -0.09 -0.04 3.23 3.06 2cm3A1 TRP 125 HB3 -0.13 -0.03 -0.21 -0.04 3.23 2.82 2cm3A1 TRP 125 HD1 -0.14 0.20 -0.38 -0.04 7.22 6.85 2cm3A1 TRP 125 HE1 -0.08 0.00 -0.20 -0.04 10.20 9.88 2cm3A1 TRP 125 HE3 -1.70 -0.07 -0.09 -0.04 7.59 5.69 2cm3A1 TRP 125 HZ2 0.07 0.00 -0.09 -0.04 7.44 7.38 2cm3A1 TRP 125 HZ3 -0.37 0.06 -0.05 -0.04 7.13 6.74 2cm3A1 TRP 125 HH2 0.01 -0.04 -0.06 -0.04 7.19 7.06 2cm3A1 PRO 126 HA -0.19 0.05 0.50 -0.51 4.44 4.30 2cm3A1 PRO 126 HB2 -0.05 0.13 -0.01 -0.04 2.28 2.30 2cm3A1 PRO 126 HB3 -0.09 0.10 0.11 -0.04 2.02 2.10 2cm3A1 PRO 126 HG2 0.05 -0.03 -0.02 -0.04 2.03 1.99 2cm3A1 PRO 126 HG3 -0.04 0.05 -0.13 -0.04 2.03 1.87 2cm3A1 PRO 126 HD2 0.15 0.07 0.02 -0.04 3.68 3.88 2cm3A1 PRO 126 HD3 0.01 0.17 0.02 -0.04 3.65 3.81 2cm3A1 GLN 127 H -0.22 0.18 0.18 -0.55 8.47 8.06 2cm3A1 GLN 127 HA 0.00 0.12 0.48 -0.75 4.36 4.22 2cm3A1 GLN 127 HB2 -0.15 -0.00 0.09 -0.04 2.15 2.05 2cm3A1 GLN 127 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.97 2cm3A1 GLN 127 HG2 -0.13 -0.01 -0.01 -0.04 2.40 2.21 2cm3A1 GLN 127 HG3 -0.56 0.08 -0.02 -0.04 2.39 1.84 2cm3A1 GLN 127 HE21 -0.10 -0.00 -0.01 -0.04 6.97 6.82 2cm3A1 GLN 127 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.58 2cm3A1 LYS 128 H -0.06 0.19 -0.25 -0.55 8.42 7.75 2cm3A1 LYS 128 HA -0.01 0.21 0.96 -0.75 4.32 4.73 2cm3A1 LYS 128 HB2 -0.05 0.03 0.02 -0.04 1.87 1.83 2cm3A1 LYS 128 HB3 -0.04 -0.16 -0.09 -0.04 1.79 1.46 2cm3A1 LYS 128 HG2 -0.03 0.02 -0.06 -0.04 1.46 1.35 2cm3A1 LYS 128 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.40 2cm3A1 LYS 128 HD2 -0.02 0.40 -0.22 -0.04 1.69 1.81 2cm3A1 LYS 128 HD3 -0.05 -0.08 -0.30 -0.04 1.68 1.21 2cm3A1 LYS 128 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.91 2cm3A1 LYS 128 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2cm3A1 GLU 129 H -0.01 0.19 0.07 -0.55 8.60 8.32 2cm3A1 GLU 129 HA -0.01 0.20 0.39 -0.75 4.29 4.11 2cm3A1 GLU 129 HB2 -0.01 -0.12 0.10 -0.04 2.09 2.02 2cm3A1 GLU 129 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 2cm3A1 GLU 129 HG2 -0.00 0.06 -0.02 -0.04 2.34 2.34 2cm3A1 GLU 129 HG3 0.00 0.22 -0.15 -0.04 2.34 2.37 2cm3A1 GLU 130 H -0.02 0.03 -0.22 -0.55 8.60 7.84 2cm3A1 GLU 130 HA -0.03 0.19 0.63 -0.75 4.29 4.32 2cm3A1 GLU 130 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 2cm3A1 GLU 130 HB3 -0.02 -0.00 0.05 -0.04 1.99 1.97 2cm3A1 GLU 130 HG2 -0.03 0.04 -0.27 -0.04 2.34 2.04 2cm3A1 GLU 130 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.25 2cm3A1 LYS 131 H -0.04 0.34 -0.62 -0.55 8.42 7.55 2cm3A1 LYS 131 HA -0.06 0.17 0.84 -0.75 4.32 4.52 2cm3A1 LYS 131 HB2 -0.06 -0.12 0.19 -0.04 1.87 1.83 2cm3A1 LYS 131 HB3 -0.07 0.04 0.14 -0.04 1.79 1.86 2cm3A1 LYS 131 HG2 -0.04 -0.10 -0.24 -0.04 1.46 1.03 2cm3A1 LYS 131 HG3 -0.05 -0.03 -0.03 -0.04 1.46 1.31 2cm3A1 LYS 131 HD2 -0.05 -0.00 0.01 -0.04 1.69 1.61 2cm3A1 LYS 131 HD3 -0.05 0.13 0.01 -0.04 1.68 1.74 2cm3A1 LYS 131 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.84 2cm3A1 LYS 131 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.90 2cm3A1 GLU 132 H -0.07 0.13 -0.17 -0.55 8.60 7.94 2cm3A1 GLU 132 HA -0.09 0.06 0.62 -0.75 4.29 4.13 2cm3A1 GLU 132 HB2 -0.10 0.13 0.17 -0.04 2.09 2.25 2cm3A1 GLU 132 HB3 -0.07 0.05 0.11 -0.04 1.99 2.04 2cm3A1 GLU 132 HG2 -0.11 -0.04 -0.41 -0.04 2.34 1.74 2cm3A1 GLU 132 HG3 -0.08 -0.01 -0.11 -0.04 2.34 2.09 2cm3A1 MET 133 H -0.18 0.73 0.40 -0.55 8.47 8.88 2cm3A1 MET 133 HA -0.26 0.19 1.05 -0.75 4.52 4.75 2cm3A1 MET 133 HB2 -0.35 -0.01 0.09 -0.04 2.15 1.84 2cm3A1 MET 133 HB3 -0.68 -0.04 -0.07 -0.04 2.03 1.20 2cm3A1 MET 133 HG2 -0.17 0.04 -0.16 -0.04 2.63 2.29 2cm3A1 MET 133 HG3 -0.14 -0.01 -0.30 -0.04 2.56 2.07 2cm3A1 MET 133 HE3 0.12 0.02 -0.14 -0.04 2.10 2.05 2cm3A1 ILE 134 H -0.35 0.21 0.12 -0.55 8.25 7.68 2cm3A1 ILE 134 HA -0.29 0.35 1.15 -0.75 4.18 4.64 2cm3A1 ILE 134 HB -0.15 -0.02 0.13 -0.04 1.89 1.81 2cm3A1 ILE 134 HG12 -0.13 0.08 -0.08 -0.04 1.49 1.31 2cm3A1 ILE 134 HG13 -0.15 -0.04 -0.34 -0.04 1.21 0.65 2cm3A1 ILE 134 HG23 -0.08 -0.02 -0.22 -0.04 0.93 0.57 2cm3A1 ILE 134 HD13 -0.08 0.00 -0.08 -0.04 0.88 0.68 2cm3A1 PHE 135 H -0.17 0.74 0.20 -0.55 8.34 8.55 2cm3A1 PHE 135 HA 0.01 0.09 0.69 -0.75 4.62 4.65 2cm3A1 PHE 135 HB2 0.04 -0.01 0.18 -0.04 3.15 3.32 2cm3A1 PHE 135 HB3 0.05 -0.15 0.07 -0.04 3.06 2.99 2cm3A1 PHE 135 HD2 0.03 -0.02 -0.14 -0.04 7.28 7.11 2cm3A1 PHE 135 HE2 -0.12 0.02 -0.15 -0.04 7.38 7.09 2cm3A1 PHE 135 HZ 0.17 0.29 -0.07 -0.04 7.32 7.66 2cm3A1 GLU 136 H 0.03 0.32 0.17 -0.55 8.60 8.58 2cm3A1 GLU 136 HA 0.02 0.10 0.40 -0.75 4.29 4.06 2cm3A1 GLU 136 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 2cm3A1 GLU 136 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 2cm3A1 GLU 136 HG2 -0.03 0.09 0.03 -0.04 2.34 2.39 2cm3A1 GLU 136 HG3 -0.02 0.02 0.03 -0.04 2.34 2.34 2cm3A1 ASP 137 H 0.08 0.05 -0.09 -0.55 8.40 7.90 2cm3A1 ASP 137 HA 0.05 0.11 0.38 -0.75 4.63 4.41 2cm3A1 ASP 137 HB2 0.08 0.08 0.02 -0.04 2.71 2.84 2cm3A1 ASP 137 HB3 0.05 0.02 0.11 -0.04 2.70 2.84 2cm3A1 THR 138 H 0.11 -0.02 -0.28 -0.55 8.28 7.55 2cm3A1 THR 138 HA 0.06 0.25 0.76 -0.75 4.39 4.71 2cm3A1 THR 138 HB 0.06 0.06 0.07 -0.04 4.32 4.46 2cm3A1 THR 138 HG23 0.13 -0.00 -0.28 -0.04 1.22 1.02 2cm3A1 ASN 139 H 0.06 0.13 -0.49 -0.55 8.53 7.68 2cm3A1 ASN 139 HA 0.01 0.00 0.32 -0.75 4.76 4.33 2cm3A1 ASN 139 HB2 -0.01 0.08 -0.15 -0.04 2.88 2.76 2cm3A1 ASN 139 HB3 -0.04 0.00 0.16 -0.04 2.79 2.86 2cm3A1 ASN 139 HD21 -0.03 0.04 -0.13 -0.04 7.03 6.87 2cm3A1 ASN 139 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.63 2cm3A1 LEU 140 H 0.12 0.32 0.10 -0.55 8.37 8.36 2cm3A1 LEU 140 HA -0.08 0.24 1.16 -0.75 4.35 4.91 2cm3A1 LEU 140 HB2 0.31 -0.16 -0.04 -0.04 1.64 1.72 2cm3A1 LEU 140 HB3 0.11 0.05 -0.07 -0.04 1.64 1.69 2cm3A1 LEU 140 HG -0.01 0.17 -0.39 -0.04 1.64 1.37 2cm3A1 LEU 140 HD13 0.16 -0.01 -0.29 -0.04 0.93 0.75 2cm3A1 LEU 140 HD23 -0.33 0.01 -0.03 -0.04 0.89 0.49 2cm3A1 LYS 141 H -0.07 0.64 0.41 -0.55 8.42 8.85 2cm3A1 LYS 141 HA -0.13 0.29 1.15 -0.75 4.32 4.87 2cm3A1 LYS 141 HB2 -0.08 -0.04 -0.03 -0.04 1.87 1.69 2cm3A1 LYS 141 HB3 -0.07 -0.02 0.14 -0.04 1.79 1.80 2cm3A1 LYS 141 HG2 -0.09 0.02 -0.22 -0.04 1.46 1.14 2cm3A1 LYS 141 HG3 -0.10 0.01 -0.03 -0.04 1.46 1.29 2cm3A1 LYS 141 HD2 -0.06 -0.02 -0.08 -0.04 1.69 1.50 2cm3A1 LYS 141 HD3 -0.05 0.00 -0.09 -0.04 1.68 1.50 2cm3A1 LYS 141 HE2 -0.05 0.01 -0.12 -0.04 2.99 2.78 2cm3A1 LYS 141 HE3 -0.06 -0.01 -0.10 -0.04 2.99 2.78 2cm3A1 LEU 142 H -0.19 0.70 0.40 -0.55 8.37 8.73 2cm3A1 LEU 142 HA -0.16 0.37 1.10 -0.75 4.35 4.92 2cm3A1 LEU 142 HB2 -0.28 -0.02 -0.11 -0.04 1.64 1.19 2cm3A1 LEU 142 HB3 -0.17 -0.06 0.13 -0.04 1.64 1.51 2cm3A1 LEU 142 HG -0.20 -0.04 -0.19 -0.04 1.64 1.17 2cm3A1 LEU 142 HD13 -0.65 0.02 -0.14 -0.04 0.93 0.12 2cm3A1 LEU 142 HD23 -0.65 -0.01 -0.02 -0.04 0.89 0.17 2cm3A1 THR 143 H -0.09 0.54 0.34 -0.55 8.28 8.53 2cm3A1 THR 143 HA -0.06 0.13 1.09 -0.75 4.39 4.79 2cm3A1 THR 143 HB -0.03 -0.04 0.06 -0.04 4.32 4.27 2cm3A1 THR 143 HG23 -0.03 0.06 -0.14 -0.04 1.22 1.07 2cm3A1 LEU 144 H -0.01 0.21 0.07 -0.55 8.37 8.10 2cm3A1 LEU 144 HA 0.02 0.09 0.65 -0.75 4.35 4.36 2cm3A1 LEU 144 HB2 0.07 0.24 -0.05 -0.04 1.64 1.86 2cm3A1 LEU 144 HB3 0.02 -0.09 -0.20 -0.04 1.64 1.32 2cm3A1 LEU 144 HG 0.03 -0.06 -0.38 -0.04 1.64 1.18 2cm3A1 LEU 144 HD13 0.06 0.02 -0.07 -0.04 0.93 0.90 2cm3A1 LEU 144 HD23 0.08 -0.01 -0.29 -0.04 0.89 0.63 2cm3A1 ILE 145 H 0.01 0.72 0.49 -0.55 8.25 8.92 2cm3A1 ILE 145 HA -0.00 0.10 0.73 -0.75 4.18 4.26 2cm3A1 ILE 145 HB 0.00 0.14 0.06 -0.04 1.89 2.05 2cm3A1 ILE 145 HG12 -0.00 0.02 -0.12 -0.04 1.49 1.35 2cm3A1 ILE 145 HG13 0.00 -0.01 -0.11 -0.04 1.21 1.05 2cm3A1 ILE 145 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 2cm3A1 ILE 145 HD13 -0.00 0.01 -0.10 -0.04 0.88 0.74 2cm3A1 SER 146 H 0.01 0.38 0.33 -0.55 8.46 8.63 2cm3A1 SER 146 HA 0.00 0.06 0.39 -0.75 4.49 4.19 2cm3A1 SER 146 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 2cm3A1 SER 146 HB3 0.00 0.23 0.03 -0.04 3.93 4.15 2cm3A1 GLU 147 H -0.00 0.29 0.22 -0.55 8.60 8.56 2cm3A1 GLU 147 HA -0.02 0.24 0.83 -0.75 4.29 4.59 2cm3A1 GLU 147 HB2 0.01 0.00 -0.01 -0.04 2.09 2.05 2cm3A1 GLU 147 HB3 0.03 0.04 -0.18 -0.04 1.99 1.84 2cm3A1 GLU 147 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.26 2cm3A1 GLU 147 HG3 0.01 -0.03 -0.17 -0.04 2.34 2.10 2cm3A1 ASP 148 H -0.04 0.73 0.31 -0.55 8.40 8.84 2cm3A1 ASP 148 HA -0.04 0.15 0.97 -0.75 4.63 4.95 2cm3A1 ASP 148 HB2 -0.03 0.02 0.02 -0.04 2.71 2.68 2cm3A1 ASP 148 HB3 -0.06 -0.05 0.23 -0.04 2.70 2.77 2cm3A1 ILE 149 H -0.06 0.20 0.09 -0.55 8.25 7.93 2cm3A1 ILE 149 HA -0.14 0.07 0.83 -0.75 4.18 4.19 2cm3A1 ILE 149 HB -0.05 -0.01 0.13 -0.04 1.89 1.92 2cm3A1 ILE 149 HG12 -0.03 -0.00 -0.09 -0.04 1.49 1.32 2cm3A1 ILE 149 HG13 -0.02 -0.03 -0.10 -0.04 1.21 1.01 2cm3A1 ILE 149 HG23 -0.07 0.00 -0.18 -0.04 0.93 0.64 2cm3A1 ILE 149 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 2cm3A1 LYS 150 H -0.30 0.40 0.28 -0.55 8.42 8.24 2cm3A1 LYS 150 HA -0.14 0.23 1.00 -0.75 4.32 4.64 2cm3A1 LYS 150 HB2 -0.90 0.30 0.18 -0.04 1.87 1.41 2cm3A1 LYS 150 HB3 -0.29 -0.24 0.19 -0.04 1.79 1.40 2cm3A1 LYS 150 HG2 -0.16 0.04 -0.06 -0.04 1.46 1.25 2cm3A1 LYS 150 HG3 -0.36 0.02 -0.34 -0.04 1.46 0.75 2cm3A1 LYS 150 HD2 -0.73 0.01 -0.06 -0.04 1.69 0.86 2cm3A1 LYS 150 HD3 -0.05 -0.06 -0.01 -0.04 1.68 1.52 2cm3A1 LYS 150 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 2cm3A1 LYS 150 HE3 -0.05 0.02 -0.08 -0.04 2.99 2.83 2cm3A1 SER 151 H -0.02 0.14 0.15 -0.55 8.46 8.19 2cm3A1 SER 151 HA 0.01 0.11 0.38 -0.75 4.49 4.24 2cm3A1 SER 151 HB2 0.33 -0.09 0.17 -0.04 3.95 4.32 2cm3A1 SER 151 HB3 0.14 0.03 0.02 -0.04 3.93 4.08 2cm3A1 TYR 152 H 0.14 0.06 -0.02 -0.55 8.29 7.92 2cm3A1 TYR 152 HA -0.16 0.25 0.85 -0.75 4.56 4.74 2cm3A1 TYR 152 HB2 -0.22 -0.05 0.10 -0.04 3.06 2.84 2cm3A1 TYR 152 HB3 -0.02 0.02 -0.00 -0.04 2.98 2.94 2cm3A1 TYR 152 HD2 0.22 -0.07 -0.06 -0.04 7.15 7.21 2cm3A1 TYR 152 HE2 0.21 0.04 -0.04 -0.04 6.85 7.02 2cm3A1 TYR 153 H -0.39 0.17 -0.21 -0.55 8.29 7.31 2cm3A1 TYR 153 HA -0.23 0.05 0.66 -0.75 4.56 4.28 2cm3A1 TYR 153 HB2 0.17 0.09 -0.06 -0.04 3.06 3.23 2cm3A1 TYR 153 HB3 -0.14 0.01 -0.28 -0.04 2.98 2.54 2cm3A1 TYR 153 HD2 -0.87 -0.04 -0.27 -0.04 7.15 5.92 2cm3A1 TYR 153 HE2 -0.06 0.01 -0.13 -0.04 6.85 6.63 2cm3A1 THR 154 H 0.09 0.75 0.38 -0.55 8.28 8.96 2cm3A1 THR 154 HA -0.22 0.29 1.11 -0.75 4.39 4.81 2cm3A1 THR 154 HB -0.03 0.01 0.08 -0.04 4.32 4.35 2cm3A1 THR 154 HG23 -0.01 0.01 -0.22 -0.04 1.22 0.95 2cm3A1 VAL 155 H -0.07 0.50 0.31 -0.55 8.24 8.44 2cm3A1 VAL 155 HA -0.12 0.41 1.23 -0.75 4.13 4.90 2cm3A1 VAL 155 HB -0.02 -0.04 0.14 -0.04 2.12 2.16 2cm3A1 VAL 155 HG13 -0.36 0.00 -0.21 -0.04 0.97 0.36 2cm3A1 VAL 155 HG23 0.24 -0.02 -0.18 -0.04 0.95 0.96 2cm3A1 ARG 156 H -0.12 0.67 0.41 -0.55 8.46 8.87 2cm3A1 ARG 156 HA -0.04 0.20 1.27 -0.75 4.34 5.02 2cm3A1 ARG 156 HB2 -0.06 -0.05 0.02 -0.04 1.90 1.78 2cm3A1 ARG 156 HB3 -0.02 0.08 0.05 -0.04 1.80 1.87 2cm3A1 ARG 156 HG2 0.00 -0.03 -0.18 -0.04 1.67 1.42 2cm3A1 ARG 156 HG3 -0.02 -0.00 -0.17 -0.04 1.67 1.44 2cm3A1 ARG 156 HD2 -0.53 -0.01 -0.13 -0.04 3.22 2.50 2cm3A1 ARG 156 HD3 0.08 0.06 -0.12 -0.04 3.22 3.21 2cm3A1 GLN 157 H -0.02 0.63 0.35 -0.55 8.47 8.88 2cm3A1 GLN 157 HA -0.02 0.24 0.88 -0.75 4.36 4.70 2cm3A1 GLN 157 HB2 -0.00 -0.14 0.20 -0.04 2.15 2.17 2cm3A1 GLN 157 HB3 -0.00 0.07 0.02 -0.04 2.02 2.07 2cm3A1 GLN 157 HG2 -0.03 -0.04 -0.25 -0.04 2.40 2.03 2cm3A1 GLN 157 HG3 -0.01 -0.03 -0.09 -0.04 2.39 2.21 2cm3A1 GLN 157 HE21 0.01 0.03 -0.05 -0.04 6.97 6.91 2cm3A1 GLN 157 HE22 0.00 -0.04 -0.06 -0.04 7.69 7.55 2cm3A1 LEU 158 H 0.02 0.77 0.36 -0.55 8.37 8.98 2cm3A1 LEU 158 HA -0.00 0.20 1.13 -0.75 4.35 4.92 2cm3A1 LEU 158 HB2 0.04 0.02 0.05 -0.04 1.64 1.70 2cm3A1 LEU 158 HB3 -0.07 -0.02 -0.03 -0.04 1.64 1.49 2cm3A1 LEU 158 HG 0.04 0.01 -0.23 -0.04 1.64 1.43 2cm3A1 LEU 158 HD13 0.11 -0.01 -0.16 -0.04 0.93 0.84 2cm3A1 LEU 158 HD23 0.02 -0.00 -0.19 -0.04 0.89 0.67 2cm3A1 GLU 159 H -0.03 0.59 0.37 -0.55 8.60 8.99 2cm3A1 GLU 159 HA 0.03 0.32 1.08 -0.75 4.29 4.97 2cm3A1 GLU 159 HB2 0.01 -0.01 -0.02 -0.04 2.09 2.03 2cm3A1 GLU 159 HB3 -0.01 -0.07 0.18 -0.04 1.99 2.05 2cm3A1 GLU 159 HG2 0.01 -0.04 -0.25 -0.04 2.34 2.02 2cm3A1 GLU 159 HG3 0.04 0.10 -0.06 -0.04 2.34 2.38 2cm3A1 LEU 160 H 0.09 0.77 0.38 -0.55 8.37 9.07 2cm3A1 LEU 160 HA -0.05 0.22 1.06 -0.75 4.35 4.82 2cm3A1 LEU 160 HB2 0.00 -0.05 -0.04 -0.04 1.64 1.52 2cm3A1 LEU 160 HB3 0.27 0.03 0.11 -0.04 1.64 2.01 2cm3A1 LEU 160 HG 0.35 -0.02 -0.28 -0.04 1.64 1.64 2cm3A1 LEU 160 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.79 2cm3A1 LEU 160 HD23 0.60 0.02 -0.13 -0.04 0.89 1.34 2cm3A1 GLU 161 H -0.04 0.86 0.44 -0.55 8.60 9.31 2cm3A1 GLU 161 HA 0.01 0.36 1.34 -0.75 4.29 5.25 2cm3A1 GLU 161 HB2 -0.01 -0.02 -0.17 -0.04 2.09 1.86 2cm3A1 GLU 161 HB3 -0.06 -0.13 0.09 -0.04 1.99 1.84 2cm3A1 GLU 161 HG2 -0.09 -0.12 -0.58 -0.04 2.34 1.50 2cm3A1 GLU 161 HG3 -0.01 0.31 -0.36 -0.04 2.34 2.24 2cm3A1 ASN 162 H -0.47 0.63 0.17 -0.55 8.53 8.31 2cm3A1 ASN 162 HA -0.63 0.16 0.64 -0.75 4.76 4.17 2cm3A1 ASN 162 HB2 -2.11 0.11 0.09 -0.04 2.88 0.93 2cm3A1 ASN 162 HB3 -0.41 -0.15 0.22 -0.04 2.79 2.41 2cm3A1 ASN 162 HD21 -0.19 0.04 -0.01 -0.04 7.03 6.82 2cm3A1 ASN 162 HD22 -0.51 0.07 -0.00 -0.04 7.74 7.25 2cm3A1 LEU 163 H -0.18 0.48 0.35 -0.55 8.37 8.48 2cm3A1 LEU 163 HA -0.08 0.02 0.30 -0.75 4.35 3.83 2cm3A1 LEU 163 HB2 -0.07 0.16 0.04 -0.04 1.64 1.73 2cm3A1 LEU 163 HB3 -0.06 -0.02 -0.01 -0.04 1.64 1.50 2cm3A1 LEU 163 HG -0.08 0.05 -0.12 -0.04 1.64 1.44 2cm3A1 LEU 163 HD13 -0.05 -0.03 -0.29 -0.04 0.93 0.52 2cm3A1 LEU 163 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.68 2cm3A1 THR 164 H -0.13 0.20 -0.20 -0.55 8.28 7.60 2cm3A1 THR 164 HA -0.04 0.07 0.40 -0.75 4.39 4.07 2cm3A1 THR 164 HB -0.08 0.00 0.02 -0.04 4.32 4.22 2cm3A1 THR 164 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.18 2cm3A1 THR 165 H -0.10 0.38 -0.29 -0.55 8.28 7.72 2cm3A1 THR 165 HA 0.00 0.23 0.94 -0.75 4.39 4.81 2cm3A1 THR 165 HB 0.06 0.01 0.16 -0.04 4.32 4.52 2cm3A1 THR 165 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.05 2cm3A1 GLN 166 H -0.06 0.28 0.01 -0.55 8.47 8.16 2cm3A1 GLN 166 HA -0.03 -0.03 0.22 -0.75 4.36 3.77 2cm3A1 GLN 166 HB2 -0.00 -0.02 -0.30 -0.04 2.15 1.79 2cm3A1 GLN 166 HB3 0.02 0.08 0.03 -0.04 2.02 2.10 2cm3A1 GLN 166 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 2cm3A1 GLN 166 HG3 -0.00 -0.02 0.08 -0.04 2.39 2.41 2cm3A1 GLN 166 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.86 2cm3A1 GLN 166 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 2cm3A1 GLU 167 H 0.02 -0.03 -0.62 -0.55 8.60 7.42 2cm3A1 GLU 167 HA 0.14 0.11 0.56 -0.75 4.29 4.35 2cm3A1 GLU 167 HB2 0.54 -0.11 -0.00 -0.04 2.09 2.48 2cm3A1 GLU 167 HB3 0.38 0.06 0.06 -0.04 1.99 2.45 2cm3A1 GLU 167 HG2 0.16 0.05 0.03 -0.04 2.34 2.54 2cm3A1 GLU 167 HG3 0.14 -0.04 -0.03 -0.04 2.34 2.38 2cm3A1 THR 168 H 0.19 0.23 0.24 -0.55 8.28 8.39 2cm3A1 THR 168 HA 0.25 0.31 1.14 -0.75 4.39 5.34 2cm3A1 THR 168 HB 0.09 -0.00 -0.03 -0.04 4.32 4.34 2cm3A1 THR 168 HG23 0.05 0.01 -0.24 -0.04 1.22 1.00 2cm3A1 ARG 169 H 0.25 0.60 0.40 -0.55 8.46 9.16 2cm3A1 ARG 169 HA 0.06 0.15 0.82 -0.75 4.34 4.62 2cm3A1 ARG 169 HB2 0.13 -0.05 -0.01 -0.04 1.90 1.93 2cm3A1 ARG 169 HB3 -0.02 0.09 0.02 -0.04 1.80 1.85 2cm3A1 ARG 169 HG2 -0.11 0.06 0.02 -0.04 1.67 1.60 2cm3A1 ARG 169 HG3 -0.16 -0.11 -0.39 -0.04 1.67 0.96 2cm3A1 ARG 169 HD2 -0.68 -0.01 -0.08 -0.04 3.22 2.41 2cm3A1 ARG 169 HD3 -0.29 0.09 -0.03 -0.04 3.22 2.94 2cm3A1 GLU 170 H 0.03 0.22 0.18 -0.55 8.60 8.49 2cm3A1 GLU 170 HA 0.05 0.31 1.18 -0.75 4.29 5.07 2cm3A1 GLU 170 HB2 0.03 -0.05 0.04 -0.04 2.09 2.06 2cm3A1 GLU 170 HB3 0.02 -0.00 0.19 -0.04 1.99 2.15 2cm3A1 GLU 170 HG2 0.02 0.04 -0.41 -0.04 2.34 1.94 2cm3A1 GLU 170 HG3 0.02 0.00 -0.03 -0.04 2.34 2.29 2cm3A1 ILE 171 H 0.07 0.47 0.28 -0.55 8.25 8.52 2cm3A1 ILE 171 HA 0.07 0.41 0.91 -0.75 4.18 4.81 2cm3A1 ILE 171 HB 0.22 -0.14 -0.02 -0.04 1.89 1.90 2cm3A1 ILE 171 HG12 0.16 -0.07 -0.19 -0.04 1.49 1.35 2cm3A1 ILE 171 HG13 0.42 -0.05 -0.18 -0.04 1.21 1.35 2cm3A1 ILE 171 HG23 0.33 0.01 -0.36 -0.04 0.93 0.87 2cm3A1 ILE 171 HD13 0.12 0.04 -0.32 -0.04 0.88 0.69 2cm3A1 LEU 172 H 0.06 0.72 0.42 -0.55 8.37 9.03 2cm3A1 LEU 172 HA -0.07 0.21 0.92 -0.75 4.35 4.65 2cm3A1 LEU 172 HB2 0.19 -0.06 0.19 -0.04 1.64 1.92 2cm3A1 LEU 172 HB3 -0.32 -0.04 0.02 -0.04 1.64 1.26 2cm3A1 LEU 172 HG 0.03 0.14 0.05 -0.04 1.64 1.82 2cm3A1 LEU 172 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.01 2cm3A1 LEU 172 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.65 2cm3A1 HIS 173 H -0.09 0.69 0.35 -0.55 8.41 8.81 2cm3A1 HIS 173 HA 0.01 0.25 0.99 -0.75 4.63 5.12 2cm3A1 HIS 173 HB2 -0.00 0.03 -0.08 -0.04 3.26 3.18 2cm3A1 HIS 173 HB3 -0.19 -0.13 0.18 -0.04 3.20 3.01 2cm3A1 HIS 173 HD2 0.24 0.02 -0.13 -0.04 6.97 7.05 2cm3A1 HIS 173 HE1 -1.23 -0.03 -0.16 -0.04 7.75 6.29 2cm3A1 PHE 174 H -0.04 0.75 0.36 -0.55 8.34 8.86 2cm3A1 PHE 174 HA 0.10 0.16 0.96 -0.75 4.62 5.09 2cm3A1 PHE 174 HB2 -0.15 -0.01 0.23 -0.04 3.15 3.18 2cm3A1 PHE 174 HB3 -0.19 -0.03 0.01 -0.04 3.06 2.81 2cm3A1 PHE 174 HD2 -0.09 0.02 -0.09 -0.04 7.28 7.08 2cm3A1 PHE 174 HE2 -0.03 0.03 -0.11 -0.04 7.38 7.23 2cm3A1 PHE 174 HZ -0.02 0.05 -0.05 -0.04 7.32 7.26 2cm3A1 HIS 175 H 0.30 0.92 0.35 -0.55 8.41 9.43 2cm3A1 HIS 175 HA -0.03 0.26 1.12 -0.75 4.63 5.22 2cm3A1 HIS 175 HB2 -0.09 -0.01 -0.12 -0.04 3.26 3.00 2cm3A1 HIS 175 HB3 0.01 -0.09 0.18 -0.04 3.20 3.25 2cm3A1 HIS 175 HD2 -0.00 0.27 -0.38 -0.04 6.97 6.81 2cm3A1 HIS 175 HE1 0.31 -0.11 -0.03 -0.04 7.75 7.88 2cm3A1 TYR 176 H 0.05 0.58 0.27 -0.55 8.29 8.63 2cm3A1 TYR 176 HA -0.30 0.08 0.77 -0.75 4.56 4.36 2cm3A1 TYR 176 HB2 -2.29 0.00 0.09 -0.04 3.06 0.82 2cm3A1 TYR 176 HB3 -0.41 0.00 0.24 -0.04 2.98 2.77 2cm3A1 TYR 176 HD2 -0.13 0.01 -0.11 -0.04 7.15 6.88 2cm3A1 TYR 176 HE2 0.28 -0.04 -0.35 -0.04 6.85 6.69 2cm3A1 THR 177 H -0.31 0.30 0.10 -0.55 8.28 7.82 2cm3A1 THR 177 HA -0.09 0.21 0.73 -0.75 4.39 4.49 2cm3A1 THR 177 HB -0.20 -0.02 0.05 -0.04 4.32 4.10 2cm3A1 THR 177 HG23 -0.75 0.06 -0.17 -0.04 1.22 0.31 2cm3A1 THR 178 H -0.63 0.15 -0.11 -0.55 8.28 7.14 2cm3A1 THR 178 HA -0.05 0.34 1.07 -0.75 4.39 5.00 2cm3A1 THR 178 HB -0.08 -0.03 0.18 -0.04 4.32 4.35 2cm3A1 THR 178 HG23 -0.09 -0.01 -0.06 -0.04 1.22 1.02 2cm3A1 TRP 179 H 0.31 0.16 -0.31 -0.55 7.97 7.59 2cm3A1 TRP 179 HA 0.16 0.06 0.55 -0.75 4.62 4.63 2cm3A1 TRP 179 HB2 0.27 -0.01 0.05 -0.04 3.23 3.50 2cm3A1 TRP 179 HB3 0.08 -0.01 0.04 -0.04 3.23 3.31 2cm3A1 TRP 179 HD1 -0.04 0.30 -0.28 -0.04 7.22 7.16 2cm3A1 TRP 179 HE1 -0.12 0.10 -0.05 -0.04 10.20 10.08 2cm3A1 TRP 179 HE3 0.01 0.02 0.01 -0.04 7.59 7.59 2cm3A1 TRP 179 HZ2 -0.27 -0.09 -0.05 -0.04 7.44 6.99 2cm3A1 TRP 179 HZ3 -0.33 0.02 -0.00 -0.04 7.13 6.77 2cm3A1 TRP 179 HH2 -0.33 -0.02 -0.00 -0.04 7.19 6.79 2cm3A1 PRO 180 HA 0.05 0.02 0.44 -0.51 4.44 4.44 2cm3A1 PRO 180 HB2 0.00 0.01 0.03 -0.04 2.28 2.29 2cm3A1 PRO 180 HB3 -0.08 -0.02 0.07 -0.04 2.02 1.95 2cm3A1 PRO 180 HG2 -0.27 0.37 -0.16 -0.04 2.03 1.93 2cm3A1 PRO 180 HG3 -0.35 -0.03 -0.29 -0.04 2.03 1.33 2cm3A1 PRO 180 HD2 -1.50 0.01 0.17 -0.04 3.68 2.32 2cm3A1 PRO 180 HD3 -0.45 0.15 0.22 -0.04 3.65 3.52 2cm3A1 ASP 181 H 0.09 0.12 0.16 -0.55 8.40 8.22 2cm3A1 ASP 181 HA -0.05 0.04 0.36 -0.75 4.63 4.23 2cm3A1 ASP 181 HB2 0.18 -0.01 0.09 -0.04 2.71 2.93 2cm3A1 ASP 181 HB3 -0.38 -0.03 0.03 -0.04 2.70 2.28 2cm3A1 PHE 182 H 0.20 0.09 -0.38 -0.55 8.34 7.70 2cm3A1 PHE 182 HA 0.05 0.14 0.87 -0.75 4.62 4.93 2cm3A1 PHE 182 HB2 -0.00 -0.01 -0.05 -0.04 3.15 3.05 2cm3A1 PHE 182 HB3 0.00 -0.04 0.02 -0.04 3.06 3.00 2cm3A1 PHE 182 HD2 0.01 -0.05 -0.06 -0.04 7.28 7.14 2cm3A1 PHE 182 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 2cm3A1 PHE 182 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.27 2cm3A1 GLY 183 H 0.15 0.04 0.09 -0.55 8.43 8.16 2cm3A1 GLY 183 HA2 0.03 -0.09 0.31 -0.51 4.01 3.75 2cm3A1 GLY 183 HA3 0.00 0.07 0.31 -0.51 4.01 3.88 2cm3A1 VAL 184 H -0.16 0.05 0.09 -0.55 8.24 7.68 2cm3A1 VAL 184 HA -0.60 0.21 0.73 -0.75 4.13 3.72 2cm3A1 VAL 184 HB -1.10 0.09 0.03 -0.04 2.12 1.09 2cm3A1 VAL 184 HG13 0.01 -0.05 -0.26 -0.04 0.97 0.64 2cm3A1 VAL 184 HG23 -0.25 0.03 -0.18 -0.04 0.95 0.51 2cm3A1 PRO 185 HA -0.41 0.06 0.51 -0.51 4.44 4.09 2cm3A1 PRO 185 HB2 -0.46 0.06 -0.03 -0.04 2.28 1.81 2cm3A1 PRO 185 HB3 -0.31 0.03 0.14 -0.04 2.02 1.85 2cm3A1 PRO 185 HG2 -0.98 -0.01 0.06 -0.04 2.03 1.06 2cm3A1 PRO 185 HG3 -1.05 0.12 0.12 -0.04 2.03 1.18 2cm3A1 PRO 185 HD2 -2.42 0.06 0.13 -0.04 3.68 1.41 2cm3A1 PRO 185 HD3 -2.63 0.12 0.21 -0.04 3.65 1.31 2cm3A1 GLU 186 H -0.17 0.13 0.20 -0.55 8.60 8.22 2cm3A1 GLU 186 HA -0.09 0.07 0.37 -0.75 4.29 3.89 2cm3A1 GLU 186 HB2 -0.06 -0.04 0.13 -0.04 2.09 2.08 2cm3A1 GLU 186 HB3 -0.03 0.02 0.06 -0.04 1.99 2.00 2cm3A1 GLU 186 HG2 -0.07 0.02 0.07 -0.04 2.34 2.32 2cm3A1 GLU 186 HG3 -0.08 0.00 0.12 -0.04 2.34 2.33 2cm3A1 SER 187 H -0.06 0.06 -0.21 -0.55 8.46 7.71 2cm3A1 SER 187 HA 0.04 0.33 0.91 -0.75 4.49 5.02 2cm3A1 SER 187 HB2 0.00 0.09 -0.08 -0.04 3.95 3.92 2cm3A1 SER 187 HB3 -0.00 -0.06 0.08 -0.04 3.93 3.91 2cm3A1 PRO 188 HA 0.34 0.05 0.42 -0.51 4.44 4.74 2cm3A1 PRO 188 HB2 -0.17 0.06 0.02 -0.04 2.28 2.15 2cm3A1 PRO 188 HB3 -0.48 0.05 0.01 -0.04 2.02 1.55 2cm3A1 PRO 188 HG2 -0.07 0.10 -0.15 -0.04 2.03 1.87 2cm3A1 PRO 188 HG3 -0.15 0.08 -0.20 -0.04 2.03 1.72 2cm3A1 PRO 188 HD2 0.01 0.12 0.19 -0.04 3.68 3.95 2cm3A1 PRO 188 HD3 0.05 0.21 0.06 -0.04 3.65 3.94 2cm3A1 ALA 189 H 0.03 -0.00 -0.84 -0.55 8.40 7.05 2cm3A1 ALA 189 HA -0.01 0.17 0.26 -0.75 4.34 4.01 2cm3A1 ALA 189 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 2cm3A1 SER 190 H -0.02 0.15 -0.04 -0.55 8.46 8.01 2cm3A1 SER 190 HA -0.43 0.09 0.42 -0.75 4.49 3.81 2cm3A1 SER 190 HB2 -0.06 0.02 -0.00 -0.04 3.95 3.86 2cm3A1 SER 190 HB3 -0.40 0.02 0.08 -0.04 3.93 3.59 2cm3A1 PHE 191 H 0.32 0.09 -0.29 -0.55 8.34 7.91 2cm3A1 PHE 191 HA -0.08 0.01 0.30 -0.75 4.62 4.09 2cm3A1 PHE 191 HB2 0.11 -0.04 0.06 -0.04 3.15 3.24 2cm3A1 PHE 191 HB3 0.10 0.12 0.05 -0.04 3.06 3.29 2cm3A1 PHE 191 HD2 -0.17 0.03 -0.11 -0.04 7.28 6.99 2cm3A1 PHE 191 HE2 0.12 0.03 -0.11 -0.04 7.38 7.37 2cm3A1 PHE 191 HZ 0.25 -0.06 -0.25 -0.04 7.32 7.22 2cm3A1 LEU 192 H 0.07 0.74 -0.18 -0.55 8.37 8.45 2cm3A1 LEU 192 HA -0.42 0.01 0.43 -0.75 4.35 3.62 2cm3A1 LEU 192 HB2 -0.19 0.14 0.10 -0.04 1.64 1.65 2cm3A1 LEU 192 HB3 -0.45 0.04 -0.04 -0.04 1.64 1.14 2cm3A1 LEU 192 HG -0.08 -0.13 -0.01 -0.04 1.64 1.38 2cm3A1 LEU 192 HD13 -0.21 0.03 -0.22 -0.04 0.93 0.49 2cm3A1 LEU 192 HD23 -0.32 0.02 -0.05 -0.04 0.89 0.49 2cm3A1 ASN 193 H -0.01 0.42 -0.11 -0.55 8.53 8.29 2cm3A1 ASN 193 HA 0.25 0.07 0.41 -0.75 4.76 4.74 2cm3A1 ASN 193 HB2 0.04 0.06 0.22 -0.04 2.88 3.15 2cm3A1 ASN 193 HB3 0.39 -0.06 -0.06 -0.04 2.79 3.01 2cm3A1 ASN 193 HD21 0.22 0.01 -0.02 -0.04 7.03 7.20 2cm3A1 ASN 193 HD22 0.35 -0.04 -0.03 -0.04 7.74 7.98 2cm3A1 PHE 194 H 0.29 0.70 -0.13 -0.55 8.34 8.64 2cm3A1 PHE 194 HA -0.30 -0.02 0.32 -0.75 4.62 3.87 2cm3A1 PHE 194 HB2 0.36 -0.05 -0.00 -0.04 3.15 3.43 2cm3A1 PHE 194 HB3 -0.13 0.21 0.13 -0.04 3.06 3.23 2cm3A1 PHE 194 HD2 -0.27 0.02 -0.11 -0.04 7.28 6.87 2cm3A1 PHE 194 HE2 -0.04 -0.02 -0.24 -0.04 7.38 7.04 2cm3A1 PHE 194 HZ 0.01 0.16 -0.21 -0.04 7.32 7.23 2cm3A1 LEU 195 H -0.25 0.48 -0.20 -0.55 8.37 7.86 2cm3A1 LEU 195 HA -0.28 -0.03 0.36 -0.75 4.35 3.65 2cm3A1 LEU 195 HB2 -0.53 -0.05 0.08 -0.04 1.64 1.10 2cm3A1 LEU 195 HB3 -0.67 0.17 0.15 -0.04 1.64 1.26 2cm3A1 LEU 195 HG -0.45 0.04 -0.30 -0.04 1.64 0.89 2cm3A1 LEU 195 HD13 -0.72 -0.02 -0.01 -0.04 0.93 0.14 2cm3A1 LEU 195 HD23 -0.48 0.01 -0.09 -0.04 0.89 0.28 2cm3A1 PHE 196 H -0.46 0.54 -0.16 -0.55 8.34 7.71 2cm3A1 PHE 196 HA -0.11 0.03 0.43 -0.75 4.62 4.23 2cm3A1 PHE 196 HB2 -0.02 0.08 0.17 -0.04 3.15 3.34 2cm3A1 PHE 196 HB3 -0.00 -0.04 0.04 -0.04 3.06 3.02 2cm3A1 PHE 196 HD2 -0.04 -0.09 -0.05 -0.04 7.28 7.05 2cm3A1 PHE 196 HE2 -0.43 -0.01 -0.07 -0.04 7.38 6.84 2cm3A1 PHE 196 HZ -0.19 0.10 0.01 -0.04 7.32 7.21 2cm3A1 LYS 197 H -0.09 0.54 -0.23 -0.55 8.42 8.10 2cm3A1 LYS 197 HA 0.00 0.01 0.35 -0.75 4.32 3.93 2cm3A1 LYS 197 HB2 -0.36 0.18 0.14 -0.04 1.87 1.80 2cm3A1 LYS 197 HB3 -0.01 -0.07 -0.04 -0.04 1.79 1.63 2cm3A1 LYS 197 HG2 -0.02 0.22 -0.00 -0.04 1.46 1.61 2cm3A1 LYS 197 HG3 -0.16 -0.10 -0.06 -0.04 1.46 1.10 2cm3A1 LYS 197 HD2 0.16 -0.02 -0.03 -0.04 1.69 1.76 2cm3A1 LYS 197 HD3 0.09 0.01 -0.05 -0.04 1.68 1.70 2cm3A1 LYS 197 HE2 0.21 0.00 -0.05 -0.04 2.99 3.11 2cm3A1 LYS 197 HE3 0.26 -0.05 -0.05 -0.04 2.99 3.11 2cm3A1 VAL 198 H -0.52 0.50 -0.15 -0.55 8.24 7.53 2cm3A1 VAL 198 HA -1.25 -0.03 0.34 -0.75 4.13 2.43 2cm3A1 VAL 198 HB -0.29 0.15 0.08 -0.04 2.12 2.01 2cm3A1 VAL 198 HG13 -0.43 -0.03 -0.09 -0.04 0.97 0.38 2cm3A1 VAL 198 HG23 -0.96 0.09 0.00 -0.04 0.95 0.04 2cm3A1 ARG 199 H -0.17 0.67 -0.13 -0.55 8.46 8.27 2cm3A1 ARG 199 HA -0.09 -0.05 0.43 -0.75 4.34 3.88 2cm3A1 ARG 199 HB2 0.05 0.08 0.21 -0.04 1.90 2.19 2cm3A1 ARG 199 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.73 2cm3A1 ARG 199 HG2 -0.06 -0.03 -0.01 -0.04 1.67 1.53 2cm3A1 ARG 199 HG3 -0.12 0.08 -0.01 -0.04 1.67 1.58 2cm3A1 ARG 199 HD2 0.17 -0.05 -0.14 -0.04 3.22 3.16 2cm3A1 ARG 199 HD3 0.12 0.03 -0.04 -0.04 3.22 3.28 2cm3A1 GLU 200 H -0.02 0.86 0.04 -0.55 8.60 8.93 2cm3A1 GLU 200 HA 0.01 0.02 0.41 -0.75 4.29 3.97 2cm3A1 GLU 200 HB2 0.02 0.07 0.12 -0.04 2.09 2.26 2cm3A1 GLU 200 HB3 0.03 -0.08 0.04 -0.04 1.99 1.95 2cm3A1 GLU 200 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 2cm3A1 GLU 200 HG3 0.04 0.06 0.08 -0.04 2.34 2.48 2cm3A1 SER 201 H -0.08 0.37 -0.51 -0.55 8.46 7.68 2cm3A1 SER 201 HA 0.08 0.03 0.39 -0.75 4.49 4.23 2cm3A1 SER 201 HB2 0.33 -0.07 0.09 -0.04 3.95 4.26 2cm3A1 SER 201 HB3 0.09 0.13 0.10 -0.04 3.93 4.21 2cm3A1 GLY 202 H -0.01 0.51 -0.40 -0.55 8.43 7.97 2cm3A1 GLY 202 HA2 0.03 0.04 0.32 -0.51 4.01 3.90 2cm3A1 GLY 202 HA3 0.07 0.13 0.61 -0.51 4.01 4.31 2cm3A1 SER 203 H -0.02 0.17 -0.25 -0.55 8.46 7.80 2cm3A1 SER 203 HA -0.05 0.10 0.37 -0.75 4.49 4.14 2cm3A1 SER 203 HB2 -0.11 0.06 0.03 -0.04 3.95 3.89 2cm3A1 SER 203 HB3 0.00 -0.11 0.05 -0.04 3.93 3.83 2cm3A1 LEU 204 H -0.04 0.11 -0.24 -0.55 8.37 7.65 2cm3A1 LEU 204 HA -0.05 0.15 0.70 -0.75 4.35 4.39 2cm3A1 LEU 204 HB2 -0.06 0.04 -0.01 -0.04 1.64 1.57 2cm3A1 LEU 204 HB3 -0.10 0.02 0.12 -0.04 1.64 1.64 2cm3A1 LEU 204 HG -0.09 0.03 -0.18 -0.04 1.64 1.37 2cm3A1 LEU 204 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.71 2cm3A1 LEU 204 HD23 0.03 -0.00 -0.16 -0.04 0.89 0.71 2cm3A1 SER 205 H 0.06 0.32 -0.36 -0.55 8.46 7.94 2cm3A1 SER 205 HA -0.04 0.18 0.70 -0.75 4.49 4.59 2cm3A1 SER 205 HB2 -0.04 -0.03 0.15 -0.04 3.95 3.98 2cm3A1 SER 205 HB3 0.00 -0.03 0.09 -0.04 3.93 3.94 2cm3A1 PRO 206 HA -0.07 0.16 0.38 -0.51 4.44 4.41 2cm3A1 PRO 206 HB2 -0.06 -0.05 0.01 -0.04 2.28 2.13 2cm3A1 PRO 206 HB3 -0.06 0.01 0.07 -0.04 2.02 2.00 2cm3A1 PRO 206 HG2 -0.05 0.00 0.10 -0.04 2.03 2.05 2cm3A1 PRO 206 HG3 -0.06 0.13 0.12 -0.04 2.03 2.17 2cm3A1 PRO 206 HD2 -0.06 0.03 0.23 -0.04 3.68 3.84 2cm3A1 PRO 206 HD3 -0.05 0.20 0.31 -0.04 3.65 4.07 2cm3A1 GLU 207 H -0.15 0.02 -0.20 -0.55 8.60 7.72 2cm3A1 GLU 207 HA -0.14 0.03 0.51 -0.75 4.29 3.94 2cm3A1 GLU 207 HB2 -0.29 -0.01 0.05 -0.04 2.09 1.80 2cm3A1 GLU 207 HB3 -0.18 -0.06 0.10 -0.04 1.99 1.80 2cm3A1 GLU 207 HG2 -0.29 -0.08 0.01 -0.04 2.34 1.94 2cm3A1 GLU 207 HG3 -1.13 0.09 -0.04 -0.04 2.34 1.21 2cm3A1 HIS 208 H -0.20 0.18 -0.27 -0.55 8.41 7.58 2cm3A1 HIS 208 HA -0.05 0.07 0.57 -0.75 4.63 4.46 2cm3A1 HIS 208 HB2 -0.04 0.21 0.08 -0.04 3.26 3.47 2cm3A1 HIS 208 HB3 -0.04 -0.04 0.16 -0.04 3.20 3.23 2cm3A1 HIS 208 HD2 -0.02 0.23 0.11 -0.04 6.97 7.24 2cm3A1 HIS 208 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.62 2cm3A1 GLY 209 H 0.04 0.51 0.14 -0.55 8.43 8.57 2cm3A1 GLY 209 HA2 -0.03 0.02 0.45 -0.51 4.01 3.95 2cm3A1 GLY 209 HA3 -0.03 0.35 0.19 -0.51 4.01 4.01 2cm3A1 PRO 210 HA -0.07 0.13 0.47 -0.51 4.44 4.46 2cm3A1 PRO 210 HB2 -0.04 -0.08 -0.26 -0.04 2.28 1.86 2cm3A1 PRO 210 HB3 -0.08 -0.05 -0.19 -0.04 2.02 1.66 2cm3A1 PRO 210 HG2 -0.05 -0.02 -0.06 -0.04 2.03 1.86 2cm3A1 PRO 210 HG3 -0.05 -0.02 -0.07 -0.04 2.03 1.85 2cm3A1 PRO 210 HD2 -0.05 0.22 0.18 -0.04 3.68 3.98 2cm3A1 PRO 210 HD3 -0.05 0.10 0.10 -0.04 3.65 3.77 2cm3A1 VAL 211 H -0.05 0.18 0.20 -0.55 8.24 8.01 2cm3A1 VAL 211 HA -0.01 0.04 0.55 -0.75 4.13 3.97 2cm3A1 VAL 211 HB -0.00 0.14 0.03 -0.04 2.12 2.24 2cm3A1 VAL 211 HG13 0.10 -0.00 0.02 -0.04 0.97 1.05 2cm3A1 VAL 211 HG23 0.01 -0.03 -0.23 -0.04 0.95 0.66 2cm3A1 VAL 212 H -0.01 0.60 0.40 -0.55 8.24 8.67 2cm3A1 VAL 212 HA -0.04 0.24 0.99 -0.75 4.13 4.56 2cm3A1 VAL 212 HB -0.09 -0.07 0.22 -0.04 2.12 2.15 2cm3A1 VAL 212 HG13 -0.20 -0.02 -0.20 -0.04 0.97 0.50 2cm3A1 VAL 212 HG23 -0.23 0.02 -0.06 -0.04 0.95 0.64 2cm3A1 VAL 213 H 0.02 0.94 0.37 -0.55 8.24 9.02 2cm3A1 VAL 213 HA -0.08 0.20 1.07 -0.75 4.13 4.57 2cm3A1 VAL 213 HB 0.02 0.01 0.04 -0.04 2.12 2.15 2cm3A1 VAL 213 HG13 -0.15 -0.04 -0.11 -0.04 0.97 0.63 2cm3A1 VAL 213 HG23 0.06 0.02 -0.22 -0.04 0.95 0.77 2cm3A1 HIS 214 H -0.16 0.69 0.37 -0.55 8.41 8.77 2cm3A1 HIS 214 HA -0.05 0.04 0.61 -0.75 4.63 4.48 2cm3A1 HIS 214 HB2 -0.03 0.12 -0.23 -0.04 3.26 3.08 2cm3A1 HIS 214 HB3 0.01 0.05 -0.40 -0.04 3.20 2.82 2cm3A1 HIS 214 HD2 0.02 0.05 -0.22 -0.04 6.97 6.78 2cm3A1 HIS 214 HE1 0.17 -0.03 -0.11 -0.04 7.75 7.74 2cm3A1 CYS 215 H 0.06 0.13 -0.03 -0.55 8.50 8.11 2cm3A1 CYS 215 HA -0.12 0.12 0.53 -0.75 4.58 4.36 2cm3A1 CYS 215 HB2 -0.16 0.04 0.20 -0.04 2.97 3.00 2cm3A1 CYS 215 HB3 -0.21 0.14 0.03 -0.04 2.97 2.88 2cm3A1 SER 216 H -0.02 -0.03 0.20 -0.55 8.46 8.06 2cm3A1 SER 216 HA 0.12 0.43 0.95 -0.75 4.49 5.23 2cm3A1 SER 216 HB2 0.06 -0.04 0.15 -0.04 3.95 4.07 2cm3A1 SER 216 HB3 0.10 -0.15 0.21 -0.04 3.93 4.05 2cm3A1 ALA 217 H 0.04 -0.10 0.21 -0.55 8.40 8.00 2cm3A1 ALA 217 HA 0.28 0.28 0.76 -0.75 4.34 4.92 2cm3A1 ALA 217 HB3 -0.10 -0.01 0.05 -0.04 1.41 1.32 2cm3A1 GLY 218 H 0.01 -0.27 -0.08 -0.55 8.43 7.55 2cm3A1 GLY 218 HA2 0.01 -0.15 0.22 -0.51 4.01 3.57 2cm3A1 GLY 218 HA3 0.02 0.42 0.15 -0.51 4.01 4.09 2cm3A1 ILE 219 H -0.05 -0.32 -0.05 -0.55 8.25 7.29 2cm3A1 ILE 219 HA -0.02 0.35 0.72 -0.75 4.18 4.48 2cm3A1 ILE 219 HB -0.01 0.13 -0.48 -0.04 1.89 1.48 2cm3A1 ILE 219 HG12 -0.05 -0.21 -0.22 -0.04 1.49 0.96 2cm3A1 ILE 219 HG13 -0.05 -0.13 -0.18 -0.04 1.21 0.81 2cm3A1 ILE 219 HG23 -0.03 0.08 -0.43 -0.04 0.93 0.52 2cm3A1 ILE 219 HD13 -0.04 0.06 -0.17 -0.04 0.88 0.69 2cm3A1 GLY 220 H -0.09 -0.08 0.12 -0.55 8.43 7.83 2cm3A1 GLY 220 HA2 -0.05 0.05 0.65 -0.51 4.01 4.15 2cm3A1 GLY 220 HA3 -0.12 0.09 0.41 -0.51 4.01 3.87 2cm3A1 ARG 221 H -0.29 0.09 0.13 -0.55 8.46 7.84 2cm3A1 ARG 221 HA -0.50 0.15 0.48 -0.75 4.34 3.71 2cm3A1 ARG 221 HB2 -0.42 -0.17 0.11 -0.04 1.90 1.38 2cm3A1 ARG 221 HB3 -0.65 0.16 0.00 -0.04 1.80 1.27 2cm3A1 ARG 221 HG2 -2.67 0.09 0.06 -0.04 1.67 -0.89 2cm3A1 ARG 221 HG3 -0.84 -0.14 0.09 -0.04 1.67 0.74 2cm3A1 ARG 221 HD2 -0.52 -0.19 0.03 -0.04 3.22 2.49 2cm3A1 ARG 221 HD3 -0.97 0.36 0.11 -0.04 3.22 2.68 2cm3A1 SER 222 H -0.14 -0.09 -0.28 -0.55 8.46 7.40 2cm3A1 SER 222 HA -0.03 0.14 0.15 -0.75 4.49 4.01 2cm3A1 SER 222 HB2 -0.04 -0.15 -0.50 -0.04 3.95 3.21 2cm3A1 SER 222 HB3 -0.02 0.24 -0.32 -0.04 3.93 3.79 2cm3A1 GLY 223 H -0.03 -0.05 -0.90 -0.55 8.43 6.90 2cm3A1 GLY 223 HA2 -0.01 0.11 0.28 -0.51 4.01 3.88 2cm3A1 GLY 223 HA3 0.01 0.16 0.22 -0.51 4.01 3.88 2cm3A1 THR 224 H 0.04 0.32 -0.31 -0.55 8.28 7.78 2cm3A1 THR 224 HA 0.07 0.03 0.39 -0.75 4.39 4.13 2cm3A1 THR 224 HB 0.20 0.10 0.12 -0.04 4.32 4.69 2cm3A1 THR 224 HG23 0.10 -0.01 -0.07 -0.04 1.22 1.20 2cm3A1 PHE 225 H 0.34 0.46 -0.18 -0.55 8.34 8.41 2cm3A1 PHE 225 HA 0.25 0.02 0.30 -0.75 4.62 4.44 2cm3A1 PHE 225 HB2 0.11 -0.05 0.02 -0.04 3.15 3.20 2cm3A1 PHE 225 HB3 -0.00 0.15 0.08 -0.04 3.06 3.24 2cm3A1 PHE 225 HD2 -0.16 -0.00 -0.15 -0.04 7.28 6.92 2cm3A1 PHE 225 HE2 -0.14 0.02 -0.12 -0.04 7.38 7.09 2cm3A1 PHE 225 HZ -0.24 0.03 -0.08 -0.04 7.32 6.99 2cm3A1 CYS 226 H 0.07 0.45 -0.20 -0.55 8.50 8.27 2cm3A1 CYS 226 HA -0.44 0.08 0.41 -0.75 4.58 3.87 2cm3A1 CYS 226 HB2 -0.28 0.03 0.01 -0.04 2.97 2.69 2cm3A1 CYS 226 HB3 -1.04 0.01 -0.07 -0.04 2.97 1.82 2cm3A1 LEU 227 H -0.06 0.67 -0.12 -0.55 8.37 8.32 2cm3A1 LEU 227 HA -0.06 0.00 0.32 -0.75 4.35 3.85 2cm3A1 LEU 227 HB2 0.00 0.04 0.06 -0.04 1.64 1.70 2cm3A1 LEU 227 HB3 -0.00 0.02 0.14 -0.04 1.64 1.75 2cm3A1 LEU 227 HG -0.04 -0.00 -0.24 -0.04 1.64 1.32 2cm3A1 LEU 227 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2cm3A1 LEU 227 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 2cm3A1 ALA 228 H -0.04 0.66 -0.20 -0.55 8.40 8.27 2cm3A1 ALA 228 HA -0.09 -0.02 0.33 -0.75 4.34 3.81 2cm3A1 ALA 228 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 2cm3A1 ASP 229 H -0.25 0.51 -0.14 -0.55 8.40 7.97 2cm3A1 ASP 229 HA -0.18 0.03 0.33 -0.75 4.63 4.06 2cm3A1 ASP 229 HB2 -0.52 0.00 0.08 -0.04 2.71 2.24 2cm3A1 ASP 229 HB3 -0.15 0.04 0.12 -0.04 2.70 2.67 2cm3A1 THR 230 H -0.05 0.65 -0.19 -0.55 8.28 8.14 2cm3A1 THR 230 HA 0.05 0.07 0.36 -0.75 4.39 4.11 2cm3A1 THR 230 HB -0.01 0.05 0.09 -0.04 4.32 4.41 2cm3A1 THR 230 HG23 0.05 -0.04 -0.12 -0.04 1.22 1.07 2cm3A1 CYS 231 H -0.04 0.66 -0.05 -0.55 8.50 8.52 2cm3A1 CYS 231 HA -0.02 -0.08 0.34 -0.75 4.58 4.07 2cm3A1 CYS 231 HB2 -0.07 0.14 0.10 -0.04 2.97 3.10 2cm3A1 CYS 231 HB3 -0.06 -0.05 -0.03 -0.04 2.97 2.79 2cm3A1 LEU 232 H -0.05 0.58 -0.26 -0.55 8.37 8.09 2cm3A1 LEU 232 HA -0.01 0.02 0.39 -0.75 4.35 3.99 2cm3A1 LEU 232 HB2 -0.04 0.11 0.11 -0.04 1.64 1.78 2cm3A1 LEU 232 HB3 0.03 0.02 -0.03 -0.04 1.64 1.61 2cm3A1 LEU 232 HG -0.06 0.01 0.04 -0.04 1.64 1.59 2cm3A1 LEU 232 HD13 -0.09 -0.03 -0.17 -0.04 0.93 0.60 2cm3A1 LEU 232 HD23 0.01 0.02 -0.10 -0.04 0.89 0.78 2cm3A1 LEU 233 H -0.01 0.45 -0.20 -0.55 8.37 8.07 2cm3A1 LEU 233 HA -0.00 0.04 0.39 -0.75 4.35 4.03 2cm3A1 LEU 233 HB2 0.00 0.07 0.25 -0.04 1.64 1.92 2cm3A1 LEU 233 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.60 2cm3A1 LEU 233 HG -0.02 0.07 0.03 -0.04 1.64 1.68 2cm3A1 LEU 233 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2cm3A1 LEU 233 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.72 2cm3A1 LEU 234 H -0.00 0.54 -0.06 -0.55 8.37 8.30 2cm3A1 LEU 234 HA 0.00 0.01 0.35 -0.75 4.35 3.96 2cm3A1 LEU 234 HB2 -0.00 0.15 0.17 -0.04 1.64 1.91 2cm3A1 LEU 234 HB3 0.00 -0.12 -0.05 -0.04 1.64 1.43 2cm3A1 LEU 234 HG 0.01 0.23 -0.00 -0.04 1.64 1.84 2cm3A1 LEU 234 HD13 0.01 -0.05 -0.10 -0.04 0.93 0.75 2cm3A1 LEU 234 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.72 2cm3A1 MET 235 H -0.00 0.81 -0.03 -0.55 8.47 8.70 2cm3A1 MET 235 HA 0.00 -0.08 0.36 -0.75 4.52 4.04 2cm3A1 MET 235 HB2 0.00 0.13 0.11 -0.04 2.15 2.36 2cm3A1 MET 235 HB3 0.01 0.02 0.15 -0.04 2.03 2.16 2cm3A1 MET 235 HG2 -0.00 -0.08 0.03 -0.04 2.63 2.53 2cm3A1 MET 235 HG3 -0.01 0.08 0.02 -0.04 2.56 2.60 2cm3A1 MET 235 HE3 0.00 -0.00 0.07 -0.04 2.10 2.12 2cm3A1 ASP 236 H 0.00 0.27 -0.92 -0.55 8.40 7.20 2cm3A1 ASP 236 HA 0.00 0.13 0.90 -0.75 4.63 4.91 2cm3A1 ASP 236 HB2 0.01 0.02 -0.06 -0.04 2.71 2.65 2cm3A1 ASP 236 HB3 0.00 0.12 0.09 -0.04 2.70 2.87 2cm3A1 LYS 237 H 0.00 0.30 0.14 -0.55 8.42 8.30 2cm3A1 LYS 237 HA -0.00 0.13 0.83 -0.75 4.32 4.53 2cm3A1 LYS 237 HB2 -0.00 0.07 0.01 -0.04 1.87 1.91 2cm3A1 LYS 237 HB3 0.00 -0.06 0.04 -0.04 1.79 1.72 2cm3A1 LYS 237 HG2 -0.00 -0.11 0.09 -0.04 1.46 1.40 2cm3A1 LYS 237 HG3 -0.00 -0.04 0.12 -0.04 1.46 1.50 2cm3A1 LYS 237 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 2cm3A1 LYS 237 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 2cm3A1 LYS 237 HE2 -0.01 -0.06 -0.00 -0.04 2.99 2.88 2cm3A1 LYS 237 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2cm3A1 ARG 238 H 0.00 0.32 -0.13 -0.55 8.46 8.10 2cm3A1 ARG 238 HA 0.00 0.13 1.05 -0.75 4.34 4.76 2cm3A1 ARG 238 HB2 0.01 0.24 0.13 -0.04 1.90 2.24 2cm3A1 ARG 238 HB3 0.01 -0.26 0.03 -0.04 1.80 1.53 2cm3A1 ARG 238 HG2 0.01 -0.00 -0.04 -0.04 1.67 1.59 2cm3A1 ARG 238 HG3 0.01 0.07 -0.13 -0.04 1.67 1.57 2cm3A1 ARG 238 HD2 0.01 -0.02 -0.13 -0.04 3.22 3.04 2cm3A1 ARG 238 HD3 0.01 -0.10 -0.07 -0.04 3.22 3.02 2cm3A1 LYS 239 H 0.00 0.15 0.12 -0.55 8.42 8.13 2cm3A1 LYS 239 HA 0.00 0.10 0.27 -0.75 4.32 3.94 2cm3A1 LYS 239 HB2 0.00 0.03 0.13 -0.04 1.87 1.99 2cm3A1 LYS 239 HB3 0.00 -0.07 0.05 -0.04 1.79 1.74 2cm3A1 LYS 239 HG2 0.00 0.00 -0.02 -0.04 1.46 1.40 2cm3A1 LYS 239 HG3 0.00 0.03 0.07 -0.04 1.46 1.51 2cm3A1 LYS 239 HD2 0.00 0.01 0.02 -0.04 1.69 1.67 2cm3A1 LYS 239 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 2cm3A1 LYS 239 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 2cm3A1 LYS 239 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2cm3A1 ASP 240 H 0.01 -0.06 -0.64 -0.55 8.40 7.16 2cm3A1 ASP 240 HA 0.01 0.21 0.81 -0.75 4.63 4.90 2cm3A1 ASP 240 HB2 0.01 0.02 0.00 -0.04 2.71 2.70 2cm3A1 ASP 240 HB3 0.01 -0.08 0.09 -0.04 2.70 2.68 2cm3A1 PRO 241 HA 0.01 0.33 0.64 -0.51 4.44 4.91 2cm3A1 PRO 241 HB2 0.01 0.01 0.16 -0.04 2.28 2.42 2cm3A1 PRO 241 HB3 0.01 0.12 0.13 -0.04 2.02 2.24 2cm3A1 PRO 241 HG2 0.01 -0.05 0.01 -0.04 2.03 1.96 2cm3A1 PRO 241 HG3 0.01 0.03 0.08 -0.04 2.03 2.12 2cm3A1 PRO 241 HD2 0.01 -0.02 0.26 -0.04 3.68 3.89 2cm3A1 PRO 241 HD3 0.01 0.32 0.20 -0.04 3.65 4.14 2cm3A1 SER 242 H 0.01 -0.11 -0.34 -0.55 8.46 7.47 2cm3A1 SER 242 HA 0.01 0.22 0.59 -0.75 4.49 4.56 2cm3A1 SER 242 HB2 0.02 0.14 -0.19 -0.04 3.95 3.87 2cm3A1 SER 242 HB3 0.02 -0.05 -0.08 -0.04 3.93 3.77 2cm3A1 SER 243 H 0.01 0.12 -0.05 -0.55 8.46 7.99 2cm3A1 SER 243 HA 0.01 0.08 0.38 -0.75 4.49 4.21 2cm3A1 SER 243 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 2cm3A1 SER 243 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 2cm3A1 VAL 244 H 0.01 0.05 -0.58 -0.55 8.24 7.18 2cm3A1 VAL 244 HA 0.01 0.02 0.38 -0.75 4.13 3.78 2cm3A1 VAL 244 HB -0.00 0.07 -0.03 -0.04 2.12 2.12 2cm3A1 VAL 244 HG13 -0.01 -0.01 -0.25 -0.04 0.97 0.66 2cm3A1 VAL 244 HG23 0.00 0.00 -0.23 -0.04 0.95 0.68 2cm3A1 ASP 245 H 0.02 0.20 0.16 -0.55 8.40 8.22 2cm3A1 ASP 245 HA 0.02 0.22 0.88 -0.75 4.63 4.99 2cm3A1 ASP 245 HB2 0.04 0.17 0.02 -0.04 2.71 2.90 2cm3A1 ASP 245 HB3 0.03 0.03 0.20 -0.04 2.70 2.93 2cm3A1 ILE 246 H -0.07 0.31 0.07 -0.55 8.25 8.01 2cm3A1 ILE 246 HA -0.04 0.09 0.31 -0.75 4.18 3.79 2cm3A1 ILE 246 HB -0.22 0.12 0.04 -0.04 1.89 1.78 2cm3A1 ILE 246 HG12 -0.04 -0.03 -0.27 -0.04 1.49 1.10 2cm3A1 ILE 246 HG13 -0.07 0.01 -0.00 -0.04 1.21 1.10 2cm3A1 ILE 246 HG23 -0.70 0.01 0.01 -0.04 0.93 0.20 2cm3A1 ILE 246 HD13 -0.30 0.02 -0.18 -0.04 0.88 0.38 2cm3A1 LYS 247 H 0.10 0.09 -0.28 -0.55 8.42 7.78 2cm3A1 LYS 247 HA 0.17 0.10 0.39 -0.75 4.32 4.23 2cm3A1 LYS 247 HB2 0.22 0.00 0.04 -0.04 1.87 2.09 2cm3A1 LYS 247 HB3 0.12 -0.04 0.05 -0.04 1.79 1.88 2cm3A1 LYS 247 HG2 0.09 0.04 -0.30 -0.04 1.46 1.24 2cm3A1 LYS 247 HG3 0.13 0.02 -0.04 -0.04 1.46 1.53 2cm3A1 LYS 247 HD2 0.10 -0.03 -0.04 -0.04 1.69 1.67 2cm3A1 LYS 247 HD3 0.07 0.00 -0.07 -0.04 1.68 1.65 2cm3A1 LYS 247 HE2 0.07 0.04 -0.11 -0.04 2.99 2.95 2cm3A1 LYS 247 HE3 0.05 -0.00 -0.07 -0.04 2.99 2.93 2cm3A1 LYS 248 H 0.06 0.09 -0.15 -0.55 8.42 7.87 2cm3A1 LYS 248 HA 0.06 0.07 0.36 -0.75 4.32 4.05 2cm3A1 LYS 248 HB2 0.04 -0.03 0.12 -0.04 1.87 1.96 2cm3A1 LYS 248 HB3 0.04 0.13 0.16 -0.04 1.79 2.08 2cm3A1 LYS 248 HG2 0.04 0.00 -0.15 -0.04 1.46 1.31 2cm3A1 LYS 248 HG3 0.04 0.00 0.04 -0.04 1.46 1.50 2cm3A1 LYS 248 HD2 0.03 0.01 0.02 -0.04 1.69 1.71 2cm3A1 LYS 248 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 2cm3A1 LYS 248 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 2cm3A1 LYS 248 HE3 0.03 -0.04 0.04 -0.04 2.99 2.98 2cm3A1 VAL 249 H 0.04 0.48 -0.19 -0.55 8.24 8.02 2cm3A1 VAL 249 HA 0.06 0.03 0.38 -0.75 4.13 3.84 2cm3A1 VAL 249 HB 0.01 0.02 0.08 -0.04 2.12 2.20 2cm3A1 VAL 249 HG13 0.03 0.00 -0.19 -0.04 0.97 0.77 2cm3A1 VAL 249 HG23 0.02 0.02 -0.09 -0.04 0.95 0.86 2cm3A1 LEU 250 H 0.07 0.59 -0.17 -0.55 8.37 8.31 2cm3A1 LEU 250 HA 0.08 0.00 0.41 -0.75 4.35 4.08 2cm3A1 LEU 250 HB2 0.10 -0.01 0.10 -0.04 1.64 1.78 2cm3A1 LEU 250 HB3 0.12 0.12 0.18 -0.04 1.64 2.01 2cm3A1 LEU 250 HG 0.12 0.02 -0.21 -0.04 1.64 1.53 2cm3A1 LEU 250 HD13 0.09 0.02 -0.04 -0.04 0.93 0.95 2cm3A1 LEU 250 HD23 0.19 0.00 -0.05 -0.04 0.89 0.99 2cm3A1 LEU 251 H 0.08 0.51 -0.15 -0.55 8.37 8.27 2cm3A1 LEU 251 HA 0.08 0.03 0.41 -0.75 4.35 4.13 2cm3A1 LEU 251 HB2 0.06 0.09 0.14 -0.04 1.64 1.89 2cm3A1 LEU 251 HB3 0.05 0.00 -0.04 -0.04 1.64 1.61 2cm3A1 LEU 251 HG 0.07 0.02 0.00 -0.04 1.64 1.69 2cm3A1 LEU 251 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2cm3A1 LEU 251 HD23 0.04 0.02 -0.08 -0.04 0.89 0.83 2cm3A1 GLU 252 H 0.09 0.49 -0.20 -0.55 8.60 8.43 2cm3A1 GLU 252 HA 0.11 0.01 0.41 -0.75 4.29 4.07 2cm3A1 GLU 252 HB2 0.10 0.00 0.12 -0.04 2.09 2.27 2cm3A1 GLU 252 HB3 0.13 0.18 0.20 -0.04 1.99 2.46 2cm3A1 GLU 252 HG2 0.14 -0.09 0.01 -0.04 2.34 2.36 2cm3A1 GLU 252 HG3 0.28 0.02 -0.18 -0.04 2.34 2.42 2cm3A1 MET 253 H 0.15 0.57 -0.12 -0.55 8.47 8.52 2cm3A1 MET 253 HA 0.35 -0.01 0.32 -0.75 4.52 4.43 2cm3A1 MET 253 HB2 0.09 0.10 0.12 -0.04 2.15 2.42 2cm3A1 MET 253 HB3 0.11 0.08 0.06 -0.04 2.03 2.24 2cm3A1 MET 253 HG2 0.07 -0.02 -0.05 -0.04 2.63 2.59 2cm3A1 MET 253 HG3 0.05 -0.02 -0.04 -0.04 2.56 2.52 2cm3A1 MET 253 HE3 -0.02 0.03 -0.20 -0.04 2.10 1.87 2cm3A1 ARG 254 H 0.16 0.45 -0.31 -0.55 8.46 8.20 2cm3A1 ARG 254 HA 0.19 0.16 0.47 -0.75 4.34 4.41 2cm3A1 ARG 254 HB2 0.12 0.08 0.18 -0.04 1.90 2.24 2cm3A1 ARG 254 HB3 0.16 -0.07 0.08 -0.04 1.80 1.93 2cm3A1 ARG 254 HG2 0.11 -0.11 0.06 -0.04 1.67 1.69 2cm3A1 ARG 254 HG3 0.11 0.15 -0.01 -0.04 1.67 1.89 2cm3A1 ARG 254 HD2 0.08 -0.01 -0.08 -0.04 3.22 3.17 2cm3A1 ARG 254 HD3 0.09 -0.04 0.01 -0.04 3.22 3.24 2cm3A1 LYS 255 H 0.15 0.51 -0.37 -0.55 8.42 8.15 2cm3A1 LYS 255 HA 0.24 -0.04 0.37 -0.75 4.32 4.14 2cm3A1 LYS 255 HB2 -0.47 0.16 0.10 -0.04 1.87 1.61 2cm3A1 LYS 255 HB3 -0.24 -0.09 0.10 -0.04 1.79 1.52 2cm3A1 LYS 255 HG2 0.05 -0.10 0.08 -0.04 1.46 1.45 2cm3A1 LYS 255 HG3 0.04 0.22 0.18 -0.04 1.46 1.86 2cm3A1 LYS 255 HD2 -0.06 0.02 0.09 -0.04 1.69 1.70 2cm3A1 LYS 255 HD3 -0.08 -0.05 0.05 -0.04 1.68 1.56 2cm3A1 LYS 255 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2cm3A1 LYS 255 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 2cm3A1 PHE 256 H 0.37 0.41 -0.47 -0.55 8.34 8.09 2cm3A1 PHE 256 HA 0.27 0.14 0.94 -0.75 4.62 5.21 2cm3A1 PHE 256 HB2 0.11 0.06 0.05 -0.04 3.15 3.33 2cm3A1 PHE 256 HB3 0.09 0.15 0.06 -0.04 3.06 3.32 2cm3A1 PHE 256 HD2 0.12 0.14 0.09 -0.04 7.28 7.59 2cm3A1 PHE 256 HE2 0.07 -0.02 -0.03 -0.04 7.38 7.36 2cm3A1 PHE 256 HZ 0.05 -0.03 0.07 -0.04 7.32 7.37 2cm3A1 ARG 257 H 0.26 0.35 0.03 -0.55 8.46 8.56 2cm3A1 ARG 257 HA -0.23 0.00 0.57 -0.75 4.34 3.93 2cm3A1 ARG 257 HB2 0.03 0.04 -0.15 -0.04 1.90 1.78 2cm3A1 ARG 257 HB3 0.03 -0.06 -0.02 -0.04 1.80 1.71 2cm3A1 ARG 257 HG2 -0.08 0.13 -0.17 -0.04 1.67 1.51 2cm3A1 ARG 257 HG3 -0.12 -0.05 0.00 -0.04 1.67 1.46 2cm3A1 ARG 257 HD2 -0.02 -0.00 -0.05 -0.04 3.22 3.10 2cm3A1 ARG 257 HD3 -0.01 -0.05 -0.07 -0.04 3.22 3.05 2cm3A1 MET 258 H -0.57 0.15 0.09 -0.55 8.47 7.58 2cm3A1 MET 258 HA 0.01 0.18 0.56 -0.75 4.52 4.51 2cm3A1 MET 258 HB2 -0.02 -0.00 0.09 -0.04 2.15 2.17 2cm3A1 MET 258 HB3 -0.44 0.04 0.10 -0.04 2.03 1.69 2cm3A1 MET 258 HG2 -0.28 0.17 0.11 -0.04 2.63 2.59 2cm3A1 MET 258 HG3 -0.10 -0.06 -0.20 -0.04 2.56 2.16 2cm3A1 MET 258 HE3 -0.06 0.02 -0.04 -0.04 2.10 1.98 2cm3A1 GLY 259 H 0.05 0.20 0.13 -0.55 8.43 8.26 2cm3A1 GLY 259 HA2 0.06 0.06 0.23 -0.51 4.01 3.85 2cm3A1 GLY 259 HA3 0.02 -0.01 0.19 -0.51 4.01 3.70 2cm3A1 LEU 260 H 0.06 0.22 -0.37 -0.55 8.37 7.72 2cm3A1 LEU 260 HA 0.03 0.07 0.36 -0.75 4.35 4.06 2cm3A1 LEU 260 HB2 0.08 0.01 0.01 -0.04 1.64 1.71 2cm3A1 LEU 260 HB3 0.05 -0.09 -0.02 -0.04 1.64 1.54 2cm3A1 LEU 260 HG 0.07 0.29 -0.09 -0.04 1.64 1.86 2cm3A1 LEU 260 HD13 0.07 -0.03 -0.18 -0.04 0.93 0.76 2cm3A1 LEU 260 HD23 0.01 -0.05 -0.11 -0.04 0.89 0.70 2cm3A1 ILE 261 H 0.02 0.46 0.29 -0.55 8.25 8.48 2cm3A1 ILE 261 HA 0.02 -0.13 0.41 -0.75 4.18 3.73 2cm3A1 ILE 261 HB 0.19 0.36 0.38 -0.04 1.89 2.78 2cm3A1 ILE 261 HG12 0.08 0.03 -0.53 -0.04 1.49 1.03 2cm3A1 ILE 261 HG13 0.10 -0.00 -0.16 -0.04 1.21 1.11 2cm3A1 ILE 261 HG23 -0.01 -0.07 -0.20 -0.04 0.93 0.61 2cm3A1 ILE 261 HD13 0.05 0.02 -0.21 -0.04 0.88 0.70 2cm3A1 GLN 262 H -0.03 -0.09 0.11 -0.55 8.47 7.92 2cm3A1 GLN 262 HA 0.15 0.41 0.78 -0.75 4.36 4.95 2cm3A1 GLN 262 HB2 -0.01 0.02 0.12 -0.04 2.15 2.24 2cm3A1 GLN 262 HB3 -0.00 0.14 -0.00 -0.04 2.02 2.11 2cm3A1 GLN 262 HG2 -0.05 -0.16 0.15 -0.04 2.40 2.30 2cm3A1 GLN 262 HG3 -0.06 0.01 -0.00 -0.04 2.39 2.29 2cm3A1 GLN 262 HE21 -0.14 -0.04 0.01 -0.04 6.97 6.76 2cm3A1 GLN 262 HE22 -0.07 0.19 -0.02 -0.04 7.69 7.75 2cm3A1 THR 263 H -0.25 0.13 -0.11 -0.55 8.28 7.50 2cm3A1 THR 263 HA -0.27 0.32 0.72 -0.75 4.39 4.40 2cm3A1 THR 263 HB -0.11 0.00 0.14 -0.04 4.32 4.32 2cm3A1 THR 263 HG23 -0.04 0.05 -0.22 -0.04 1.22 0.97 2cm3A1 ALA 264 H -0.24 0.27 0.12 -0.55 8.40 8.01 2cm3A1 ALA 264 HA -0.31 0.17 0.41 -0.75 4.34 3.85 2cm3A1 ALA 264 HB3 0.06 0.03 -0.03 -0.04 1.41 1.43 2cm3A1 ASP 265 H -0.16 0.07 -0.26 -0.55 8.40 7.51 2cm3A1 ASP 265 HA -0.25 0.15 0.45 -0.75 4.63 4.24 2cm3A1 ASP 265 HB2 -0.08 -0.07 0.07 -0.04 2.71 2.59 2cm3A1 ASP 265 HB3 -0.10 0.04 -0.06 -0.04 2.70 2.55 2cm3A1 GLN 266 H -0.12 0.04 -0.18 -0.55 8.47 7.67 2cm3A1 GLN 266 HA 0.09 0.08 0.32 -0.75 4.36 4.09 2cm3A1 GLN 266 HB2 -0.10 -0.04 0.10 -0.04 2.15 2.07 2cm3A1 GLN 266 HB3 0.02 0.09 -0.02 -0.04 2.02 2.07 2cm3A1 GLN 266 HG2 0.15 0.09 -0.05 -0.04 2.40 2.55 2cm3A1 GLN 266 HG3 0.04 -0.02 -0.04 -0.04 2.39 2.32 2cm3A1 GLN 266 HE21 -0.12 -0.12 -0.01 -0.04 6.97 6.69 2cm3A1 GLN 266 HE22 -0.02 0.16 -0.09 -0.04 7.69 7.69 2cm3A1 LEU 267 H -0.19 0.24 -0.59 -0.55 8.37 7.29 2cm3A1 LEU 267 HA 0.09 0.09 0.37 -0.75 4.35 4.15 2cm3A1 LEU 267 HB2 -0.02 0.06 0.04 -0.04 1.64 1.68 2cm3A1 LEU 267 HB3 -0.05 0.10 0.14 -0.04 1.64 1.79 2cm3A1 LEU 267 HG 0.35 -0.03 -0.22 -0.04 1.64 1.70 2cm3A1 LEU 267 HD13 0.37 0.01 -0.04 -0.04 0.93 1.22 2cm3A1 LEU 267 HD23 0.43 0.01 -0.06 -0.04 0.89 1.22 2cm3A1 ARG 268 H -0.54 0.58 0.01 -0.55 8.46 7.96 2cm3A1 ARG 268 HA -1.69 0.00 0.37 -0.75 4.34 2.27 2cm3A1 ARG 268 HB2 -2.37 -0.04 0.14 -0.04 1.90 -0.41 2cm3A1 ARG 268 HB3 -0.69 0.05 0.22 -0.04 1.80 1.33 2cm3A1 ARG 268 HG2 -0.17 0.03 -0.25 -0.04 1.67 1.24 2cm3A1 ARG 268 HG3 -0.61 -0.03 0.02 -0.04 1.67 1.01 2cm3A1 ARG 268 HD2 -0.88 -0.04 0.00 -0.04 3.22 2.26 2cm3A1 ARG 268 HD3 -0.32 -0.01 -0.01 -0.04 3.22 2.85 2cm3A1 PHE 269 H -0.06 0.75 -0.15 -0.55 8.34 8.33 2cm3A1 PHE 269 HA -0.12 0.03 0.35 -0.75 4.62 4.14 2cm3A1 PHE 269 HB2 -0.17 -0.01 0.00 -0.04 3.15 2.93 2cm3A1 PHE 269 HB3 -0.12 0.04 0.07 -0.04 3.06 3.01 2cm3A1 PHE 269 HD2 -0.18 0.03 -0.09 -0.04 7.28 7.01 2cm3A1 PHE 269 HE2 -0.79 -0.03 -0.23 -0.04 7.38 6.28 2cm3A1 PHE 269 HZ -0.48 -0.07 -0.03 -0.04 7.32 6.70 2cm3A1 SER 270 H 0.04 0.56 -0.22 -0.55 8.46 8.30 2cm3A1 SER 270 HA -0.23 -0.01 0.39 -0.75 4.49 3.88 2cm3A1 SER 270 HB2 0.12 0.15 0.17 -0.04 3.95 4.35 2cm3A1 SER 270 HB3 -0.00 -0.04 -0.03 -0.04 3.93 3.82 2cm3A1 TYR 271 H 0.30 0.48 -0.24 -0.55 8.29 8.28 2cm3A1 TYR 271 HA 0.09 0.00 0.45 -0.75 4.56 4.35 2cm3A1 TYR 271 HB2 0.39 0.21 0.23 -0.04 3.06 3.84 2cm3A1 TYR 271 HB3 0.61 -0.03 -0.01 -0.04 2.98 3.50 2cm3A1 TYR 271 HD2 0.33 0.18 0.00 -0.04 7.15 7.61 2cm3A1 TYR 271 HE2 0.21 0.00 -0.06 -0.04 6.85 6.97 2cm3A1 LEU 272 H 0.05 0.57 -0.01 -0.55 8.37 8.45 2cm3A1 LEU 272 HA -0.42 -0.03 0.39 -0.75 4.35 3.54 2cm3A1 LEU 272 HB2 -0.17 0.11 0.27 -0.04 1.64 1.81 2cm3A1 LEU 272 HB3 -0.23 -0.03 -0.02 -0.04 1.64 1.31 2cm3A1 LEU 272 HG 0.06 -0.01 0.02 -0.04 1.64 1.66 2cm3A1 LEU 272 HD13 0.09 -0.02 -0.01 -0.04 0.93 0.95 2cm3A1 LEU 272 HD23 -0.28 -0.02 0.04 -0.04 0.89 0.60 2cm3A1 ALA 273 H -0.47 0.71 -0.08 -0.55 8.40 8.02 2cm3A1 ALA 273 HA -0.27 -0.03 0.31 -0.75 4.34 3.60 2cm3A1 ALA 273 HB3 -0.43 0.01 0.04 -0.04 1.41 0.99 2cm3A1 VAL 274 H -0.16 0.50 -0.17 -0.55 8.24 7.87 2cm3A1 VAL 274 HA -0.09 0.07 0.37 -0.75 4.13 3.72 2cm3A1 VAL 274 HB -0.12 0.03 0.16 -0.04 2.12 2.15 2cm3A1 VAL 274 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.74 2cm3A1 VAL 274 HG23 -0.13 0.10 0.06 -0.04 0.95 0.94 2cm3A1 ILE 275 H -0.10 0.63 -0.06 -0.55 8.25 8.17 2cm3A1 ILE 275 HA -0.03 0.06 0.47 -0.75 4.18 3.93 2cm3A1 ILE 275 HB -0.19 0.02 0.24 -0.04 1.89 1.92 2cm3A1 ILE 275 HG12 -0.01 0.22 0.10 -0.04 1.49 1.77 2cm3A1 ILE 275 HG13 -0.05 -0.11 0.00 -0.04 1.21 1.02 2cm3A1 ILE 275 HG23 -0.07 -0.02 -0.09 -0.04 0.93 0.72 2cm3A1 ILE 275 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 2cm3A1 GLU 276 H -0.13 0.83 0.16 -0.55 8.60 8.92 2cm3A1 GLU 276 HA -0.01 -0.01 0.33 -0.75 4.29 3.85 2cm3A1 GLU 276 HB2 -0.11 -0.05 0.10 -0.04 2.09 1.99 2cm3A1 GLU 276 HB3 -0.12 0.02 -0.05 -0.04 1.99 1.80 2cm3A1 GLU 276 HG2 -0.04 -0.15 -0.07 -0.04 2.34 2.04 2cm3A1 GLU 276 HG3 -0.01 0.07 0.02 -0.04 2.34 2.37 2cm3A1 GLY 277 H -0.07 0.27 -0.84 -0.55 8.43 7.24 2cm3A1 GLY 277 HA2 -0.14 0.06 0.68 -0.51 4.01 4.09 2cm3A1 GLY 277 HA3 -0.07 0.04 0.26 -0.51 4.01 3.74 2cm3A1 ALA 278 H 0.01 0.46 0.00 -0.55 8.40 8.33 2cm3A1 ALA 278 HA 0.06 0.07 0.49 -0.75 4.34 4.21 2cm3A1 ALA 278 HB3 0.02 0.01 0.20 -0.04 1.41 1.60 2cm3A1 LYS 279 H 0.15 0.12 -0.71 -0.55 8.42 7.42 2cm3A1 LYS 279 HA 0.07 0.12 0.62 -0.75 4.32 4.38 2cm3A1 LYS 279 HB2 0.20 0.05 0.02 -0.04 1.87 2.09 2cm3A1 LYS 279 HB3 0.07 -0.08 0.13 -0.04 1.79 1.87 2cm3A1 LYS 279 HG2 0.05 0.01 -0.11 -0.04 1.46 1.36 2cm3A1 LYS 279 HG3 0.06 0.20 -0.04 -0.04 1.46 1.64 2cm3A1 LYS 279 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.66 2cm3A1 LYS 279 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.62 2cm3A1 LYS 279 HE2 0.01 -0.01 -0.16 -0.04 2.99 2.79 2cm3A1 LYS 279 HE3 0.02 -0.09 -0.04 -0.04 2.99 2.83 2cm3A1 PHE 280 H 0.22 0.29 -0.84 -0.55 8.34 7.46 2cm3A1 PHE 280 HA -0.06 -0.01 0.60 -0.75 4.62 4.40 2cm3A1 PHE 280 HB2 0.08 0.25 0.05 -0.04 3.15 3.49 2cm3A1 PHE 280 HB3 -0.30 0.05 0.04 -0.04 3.06 2.81 2cm3A1 PHE 280 HD2 -0.19 -0.03 -0.33 -0.04 7.28 6.69 2cm3A1 PHE 280 HE2 0.06 -0.08 -0.03 -0.04 7.38 7.28 2cm3A1 PHE 280 HZ 0.07 -0.13 -0.03 -0.04 7.32 7.19