============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 5 1.000 -6.320 -4.539 -11.547 -99.200 -91.000 PHE 13 1.000 2.028 4.147 -16.756 -99.200 -91.000 TRP 17 1.040 4.542 7.205 -20.425 -99.200 -91.000 TRP6 17 1.020 6.223 7.356 -18.809 -99.200 -91.000 HIS 26 0.900 1.743 29.670 -5.581 -99.200 -91.000 PHE 30 1.000 -0.736 22.320 -0.714 -99.200 -91.000 PHE 41 1.000 17.338 14.281 -4.795 -99.200 -91.000 HIS 49 0.900 -5.557 21.851 -0.570 -99.200 -91.000 HIS 55 0.900 -3.122 17.718 8.914 -99.200 -91.000 TYR 56 0.840 -3.457 16.601 0.582 -99.200 -91.000 HIS 74 0.900 18.037 8.250 -11.862 -99.200 -91.000 PHE 87 1.000 -1.895 -2.554 -7.267 -99.200 -91.000 PHE 89 1.000 -2.084 -3.419 -1.508 -99.200 -91.000 PHE 95 1.000 -3.706 19.097 -4.722 -99.200 -91.000 PHE 97 1.000 3.022 23.213 -5.517 -99.200 -91.000 TYR 104 0.840 7.445 23.598 -3.735 -99.200 -91.000 TYR 109 0.840 0.854 12.527 7.942 -99.200 -91.000 PHE 116 1.000 14.845 1.807 9.756 -99.200 -91.000 HIS 118 0.900 5.282 1.213 13.225 -99.200 -91.000 PHE 125 1.000 7.365 -6.330 10.918 -99.200 -91.000 HIS 129 0.900 3.650 -7.848 11.512 -99.200 -91.000 PHE 132 1.000 -1.447 -7.478 5.957 -99.200 -91.000 TYR 133 0.840 3.469 -5.400 7.167 -99.200 -91.000 PHE 141 1.000 8.500 -4.861 -6.262 -99.200 -91.000 TYR 143 0.840 -0.444 -0.583 -11.206 -99.200 -91.000 HIS 145 0.900 8.317 -5.765 -11.671 -99.200 -91.000 TYR 151 0.840 9.914 1.171 -5.417 -99.200 -91.000 TYR 166 0.840 -4.608 -4.255 4.067 -99.200 -91.000 PHE 172 1.000 6.607 4.657 -7.331 -99.200 -91.000 PHE 174 1.000 17.677 5.930 -6.744 -99.200 -91.000 TRP 183 1.040 23.435 -1.024 -19.352 -99.200 -91.000 TRP6 183 1.020 21.880 -0.451 -21.056 -99.200 -91.000 TYR 190 0.840 16.388 -4.099 1.259 -99.200 -91.000 TYR 201 0.840 19.756 -2.455 -13.213 -99.200 -91.000 TRP 207 1.040 10.024 -10.068 -9.612 -99.200 -91.000 TRP6 207 1.020 8.094 -9.865 -8.278 -99.200 -91.000 TRP 208 1.040 18.991 -9.493 -4.532 -99.200 -91.000 TRP6 208 1.020 20.361 -11.413 -4.677 -99.200 -91.000 TYR 215 0.840 17.913 -13.105 5.976 -99.200 -91.000 TYR 221 0.840 19.632 -11.241 11.484 -99.200 -91.000 PHE 224 1.000 23.036 -11.169 0.753 -99.200 -91.000 PHE 225 1.000 24.582 -8.105 9.868 -99.200 -91.000 TYR 233 0.840 27.960 -2.269 -2.630 -99.200 -91.000 PHE 243 1.000 17.909 -18.756 3.874 -99.200 -91.000 HIS 246 0.900 13.567 -16.720 13.447 -99.200 -91.000 PHE 247 1.000 14.345 -16.375 8.114 -99.200 -91.000 PHE 267 1.000 10.449 -19.538 -7.473 -99.200 -91.000 HIS 280 0.900 7.729 -21.163 -2.130 -99.200 -91.000 TRP 282 1.040 6.696 -18.088 3.842 -99.200 -91.000 TRP6 282 1.020 6.505 -15.732 3.616 -99.200 -91.000 PHE 283 1.000 3.997 -15.020 -0.828 -99.200 -91.000 TRP 288 1.040 -1.786 -14.639 -3.981 -99.200 -91.000 TRP6 288 1.020 0.064 -13.284 -3.410 -99.200 -91.000 TYR 292 0.840 -7.053 -4.909 -6.188 -99.200 -91.000 PHE 300 1.000 1.801 -1.908 14.019 -99.200 -91.000 PHE 304 1.000 -6.182 8.814 13.629 -99.200 -91.000 PHE 313 1.000 5.814 9.640 9.706 -99.200 -91.000 TYR 316 0.840 13.930 13.730 10.106 -99.200 -91.000 PHE 332 1.000 14.875 20.101 -12.438 -99.200 -91.000 PHE 335 1.000 8.111 18.361 -10.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c1aA1 SER 14 HA 0.00 0.03 0.17 -0.75 4.49 3.94 2c1aA1 SER 14 HB2 0.00 -0.03 0.13 -0.04 3.95 4.02 2c1aA1 SER 14 HB3 0.01 0.10 0.07 -0.04 3.93 4.07 2c1aA1 VAL 15 H 0.00 0.13 0.12 -0.55 8.24 7.94 2c1aA1 VAL 15 HA 0.03 0.14 0.39 -0.75 4.13 3.94 2c1aA1 VAL 15 HB -0.01 -0.05 0.16 -0.04 2.12 2.18 2c1aA1 VAL 15 HG13 0.02 0.02 -0.11 -0.04 0.97 0.86 2c1aA1 VAL 15 HG23 -0.06 0.02 0.05 -0.04 0.95 0.91 2c1aA1 LYS 16 H 0.02 0.09 0.01 -0.55 8.42 7.99 2c1aA1 LYS 16 HA 0.03 0.10 0.36 -0.75 4.32 4.05 2c1aA1 LYS 16 HB2 0.01 -0.05 0.12 -0.04 1.87 1.92 2c1aA1 LYS 16 HB3 0.01 0.07 -0.06 -0.04 1.79 1.77 2c1aA1 LYS 16 HG2 0.00 0.04 0.06 -0.04 1.46 1.52 2c1aA1 LYS 16 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 2c1aA1 LYS 16 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 2c1aA1 LYS 16 HD3 0.00 0.01 -0.02 -0.04 1.68 1.64 2c1aA1 LYS 16 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 2c1aA1 LYS 16 HE3 -0.01 0.01 0.01 -0.04 2.99 2.97 2c1aA1 GLU 17 H 0.05 0.09 -0.35 -0.55 8.60 7.84 2c1aA1 GLU 17 HA 0.03 0.06 0.44 -0.75 4.29 4.06 2c1aA1 GLU 17 HB2 0.06 0.22 0.03 -0.04 2.09 2.36 2c1aA1 GLU 17 HB3 0.04 0.02 -0.03 -0.04 1.99 1.98 2c1aA1 GLU 17 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 2c1aA1 GLU 17 HG3 0.03 -0.13 -0.00 -0.04 2.34 2.19 2c1aA1 PHE 18 H 0.19 0.49 -0.08 -0.55 8.34 8.39 2c1aA1 PHE 18 HA 0.02 0.04 0.57 -0.75 4.62 4.49 2c1aA1 PHE 18 HB2 -0.04 0.05 0.14 -0.04 3.15 3.26 2c1aA1 PHE 18 HB3 -0.02 0.09 0.24 -0.04 3.06 3.32 2c1aA1 PHE 18 HD2 0.02 0.01 -0.03 -0.04 7.28 7.24 2c1aA1 PHE 18 HE2 0.23 0.01 -0.01 -0.04 7.38 7.57 2c1aA1 PHE 18 HZ 0.30 0.04 0.03 -0.04 7.32 7.65 2c1aA1 LEU 19 H 0.14 0.57 -0.07 -0.55 8.37 8.47 2c1aA1 LEU 19 HA -0.15 0.04 0.44 -0.75 4.35 3.93 2c1aA1 LEU 19 HB2 0.04 0.04 0.13 -0.04 1.64 1.82 2c1aA1 LEU 19 HB3 -0.02 0.02 0.01 -0.04 1.64 1.62 2c1aA1 LEU 19 HG 0.26 0.05 0.03 -0.04 1.64 1.95 2c1aA1 LEU 19 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.84 2c1aA1 LEU 19 HD23 0.15 0.00 -0.03 -0.04 0.89 0.98 2c1aA1 ALA 20 H -0.02 0.43 -0.17 -0.55 8.40 8.10 2c1aA1 ALA 20 HA -0.04 0.04 0.46 -0.75 4.34 4.05 2c1aA1 ALA 20 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 2c1aA1 LYS 21 H -0.07 0.44 -0.15 -0.55 8.42 8.09 2c1aA1 LYS 21 HA -0.03 0.03 0.51 -0.75 4.32 4.07 2c1aA1 LYS 21 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.90 2c1aA1 LYS 21 HB3 -0.08 0.12 0.17 -0.04 1.79 1.96 2c1aA1 LYS 21 HG2 -0.04 0.04 -0.13 -0.04 1.46 1.29 2c1aA1 LYS 21 HG3 -0.01 -0.08 0.02 -0.04 1.46 1.35 2c1aA1 LYS 21 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 2c1aA1 LYS 21 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2c1aA1 LYS 21 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 2c1aA1 LYS 21 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2c1aA1 ALA 22 H -0.27 0.57 -0.03 -0.55 8.40 8.13 2c1aA1 ALA 22 HA -0.04 0.02 0.55 -0.75 4.34 4.11 2c1aA1 ALA 22 HB3 -0.17 0.03 0.14 -0.04 1.41 1.37 2c1aA1 LYS 23 H -0.08 0.43 -0.42 -0.55 8.42 7.80 2c1aA1 LYS 23 HA -0.02 0.05 0.43 -0.75 4.32 4.02 2c1aA1 LYS 23 HB2 -0.09 0.10 0.11 -0.04 1.87 1.95 2c1aA1 LYS 23 HB3 -0.03 0.07 0.14 -0.04 1.79 1.93 2c1aA1 LYS 23 HG2 -0.00 -0.06 -0.02 -0.04 1.46 1.34 2c1aA1 LYS 23 HG3 -0.03 -0.04 0.10 -0.04 1.46 1.45 2c1aA1 LYS 23 HD2 -0.13 0.14 0.03 -0.04 1.69 1.68 2c1aA1 LYS 23 HD3 -0.06 -0.08 0.04 -0.04 1.68 1.54 2c1aA1 LYS 23 HE2 -0.06 -0.08 0.00 -0.04 2.99 2.82 2c1aA1 LYS 23 HE3 -0.14 -0.02 0.04 -0.04 2.99 2.83 2c1aA1 GLU 24 H -0.00 0.34 -0.06 -0.55 8.60 8.33 2c1aA1 GLU 24 HA 0.04 0.01 0.42 -0.75 4.29 4.00 2c1aA1 GLU 24 HB2 0.01 0.10 0.25 -0.04 2.09 2.41 2c1aA1 GLU 24 HB3 0.02 -0.02 -0.04 -0.04 1.99 1.91 2c1aA1 GLU 24 HG2 0.02 -0.03 0.06 -0.04 2.34 2.35 2c1aA1 GLU 24 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 2c1aA1 ASP 25 H 0.04 0.52 -0.12 -0.55 8.40 8.29 2c1aA1 ASP 25 HA 0.05 -0.02 0.43 -0.75 4.63 4.33 2c1aA1 ASP 25 HB2 0.09 0.16 0.20 -0.04 2.71 3.11 2c1aA1 ASP 25 HB3 0.09 0.01 0.01 -0.04 2.70 2.76 2c1aA1 PHE 26 H 0.20 0.52 -0.11 -0.55 8.34 8.40 2c1aA1 PHE 26 HA 0.07 0.27 0.48 -0.75 4.62 4.69 2c1aA1 PHE 26 HB2 0.01 0.00 0.14 -0.04 3.15 3.26 2c1aA1 PHE 26 HB3 -0.05 0.03 0.23 -0.04 3.06 3.22 2c1aA1 PHE 26 HD2 -0.04 0.07 -0.20 -0.04 7.28 7.07 2c1aA1 PHE 26 HE2 -0.29 0.00 -0.06 -0.04 7.38 6.99 2c1aA1 PHE 26 HZ -0.60 -0.04 -0.08 -0.04 7.32 6.56 2c1aA1 LEU 27 H 0.17 0.74 -0.02 -0.55 8.37 8.71 2c1aA1 LEU 27 HA -0.07 -0.02 0.35 -0.75 4.35 3.86 2c1aA1 LEU 27 HB2 0.07 0.12 0.16 -0.04 1.64 1.95 2c1aA1 LEU 27 HB3 0.08 -0.08 0.03 -0.04 1.64 1.62 2c1aA1 LEU 27 HG 0.19 0.11 0.10 -0.04 1.64 2.00 2c1aA1 LEU 27 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.88 2c1aA1 LEU 27 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 2c1aA1 LYS 28 H 0.02 0.43 -0.35 -0.55 8.42 7.97 2c1aA1 LYS 28 HA 0.01 -0.02 0.35 -0.75 4.32 3.91 2c1aA1 LYS 28 HB2 0.02 0.19 0.15 -0.04 1.87 2.18 2c1aA1 LYS 28 HB3 0.01 -0.06 -0.00 -0.04 1.79 1.70 2c1aA1 LYS 28 HG2 0.02 -0.08 0.03 -0.04 1.46 1.39 2c1aA1 LYS 28 HG3 0.02 0.18 0.09 -0.04 1.46 1.71 2c1aA1 LYS 28 HD2 0.02 0.04 0.02 -0.04 1.69 1.73 2c1aA1 LYS 28 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 2c1aA1 LYS 28 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 2c1aA1 LYS 28 HE3 0.02 0.07 -0.08 -0.04 2.99 2.96 2c1aA1 LYS 29 H -0.04 0.40 -0.13 -0.55 8.42 8.10 2c1aA1 LYS 29 HA -0.04 0.08 0.43 -0.75 4.32 4.04 2c1aA1 LYS 29 HB2 -0.05 0.15 0.23 -0.04 1.87 2.16 2c1aA1 LYS 29 HB3 -0.03 -0.02 -0.02 -0.04 1.79 1.68 2c1aA1 LYS 29 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.36 2c1aA1 LYS 29 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 2c1aA1 LYS 29 HD2 0.05 0.13 0.05 -0.04 1.69 1.88 2c1aA1 LYS 29 HD3 0.02 0.23 0.14 -0.04 1.68 2.04 2c1aA1 LYS 29 HE2 0.01 -0.08 0.03 -0.04 2.99 2.91 2c1aA1 LYS 29 HE3 0.03 -0.07 0.01 -0.04 2.99 2.92 2c1aA1 TRP 30 H -0.15 0.58 -0.06 -0.55 7.97 7.80 2c1aA1 TRP 30 HA -0.28 0.04 0.38 -0.75 4.62 4.01 2c1aA1 TRP 30 HB2 -1.18 0.01 0.02 -0.04 3.23 2.04 2c1aA1 TRP 30 HB3 -0.43 0.05 0.12 -0.04 3.23 2.93 2c1aA1 TRP 30 HD1 -0.06 0.01 -0.13 -0.04 7.22 6.99 2c1aA1 TRP 30 HE1 0.02 -0.06 -0.06 -0.04 10.20 10.06 2c1aA1 TRP 30 HE3 -0.11 0.10 -0.13 -0.04 7.59 7.41 2c1aA1 TRP 30 HZ2 0.06 -0.02 -0.02 -0.04 7.44 7.41 2c1aA1 TRP 30 HZ3 0.14 -0.04 -0.15 -0.04 7.13 7.04 2c1aA1 TRP 30 HH2 0.10 -0.08 -0.00 -0.04 7.19 7.16 2c1aA1 GLU 31 H 0.02 0.47 -0.26 -0.55 8.60 8.29 2c1aA1 GLU 31 HA -0.22 0.04 0.52 -0.75 4.29 3.87 2c1aA1 GLU 31 HB2 0.01 0.12 0.08 -0.04 2.09 2.26 2c1aA1 GLU 31 HB3 -0.02 -0.10 0.06 -0.04 1.99 1.89 2c1aA1 GLU 31 HG2 0.20 0.12 0.04 -0.04 2.34 2.66 2c1aA1 GLU 31 HG3 0.08 -0.09 0.01 -0.04 2.34 2.30 2c1aA1 ASN 32 H -0.08 0.28 -0.42 -0.55 8.53 7.77 2c1aA1 ASN 32 HA -0.08 0.11 0.80 -0.75 4.76 4.83 2c1aA1 ASN 32 HB2 -0.03 0.13 0.14 -0.04 2.88 3.08 2c1aA1 ASN 32 HB3 -0.04 -0.07 0.16 -0.04 2.79 2.80 2c1aA1 ASN 32 HD21 -0.02 -0.08 -0.05 -0.04 7.03 6.84 2c1aA1 ASN 32 HD22 -0.02 0.06 -0.05 -0.04 7.74 7.69 2c1aA1 PRO 33 HA -0.09 0.12 0.36 -0.51 4.44 4.32 2c1aA1 PRO 33 HB2 -0.13 -0.09 -0.02 -0.04 2.28 2.00 2c1aA1 PRO 33 HB3 -0.15 -0.02 0.07 -0.04 2.02 1.89 2c1aA1 PRO 33 HG2 -0.27 -0.10 0.04 -0.04 2.03 1.65 2c1aA1 PRO 33 HG3 -0.28 0.23 0.06 -0.04 2.03 2.00 2c1aA1 PRO 33 HD2 -0.15 -0.04 0.02 -0.04 3.68 3.47 2c1aA1 PRO 33 HD3 -0.22 0.18 -0.55 -0.04 3.65 3.03 2c1aA1 ALA 34 H -0.06 0.13 0.18 -0.55 8.40 8.11 2c1aA1 ALA 34 HA -0.02 0.08 0.60 -0.75 4.34 4.26 2c1aA1 ALA 34 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.44 2c1aA1 GLN 35 H 0.01 0.33 0.18 -0.55 8.47 8.45 2c1aA1 GLN 35 HA -0.01 -0.06 0.74 -0.75 4.36 4.28 2c1aA1 GLN 35 HB2 -0.02 0.24 -0.31 -0.04 2.15 2.02 2c1aA1 GLN 35 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 2c1aA1 GLN 35 HG2 0.06 -0.02 -0.09 -0.04 2.40 2.32 2c1aA1 GLN 35 HG3 0.03 -0.36 0.02 -0.04 2.39 2.04 2c1aA1 GLN 35 HE21 0.04 0.17 0.03 -0.04 6.97 7.17 2c1aA1 GLN 35 HE22 0.09 -0.34 -0.23 -0.04 7.69 7.17 2c1aA1 ASN 36 H 0.12 0.03 0.12 -0.55 8.53 8.26 2c1aA1 ASN 36 HA 0.21 -0.05 0.55 -0.75 4.76 4.72 2c1aA1 ASN 36 HB2 0.10 -0.08 -0.05 -0.04 2.88 2.82 2c1aA1 ASN 36 HB3 0.08 0.20 -0.00 -0.04 2.79 3.02 2c1aA1 ASN 36 HD21 0.06 -0.03 0.06 -0.04 7.03 7.07 2c1aA1 ASN 36 HD22 0.06 0.05 0.08 -0.04 7.74 7.88 2c1aA1 THR 37 H 0.23 0.37 0.25 -0.55 8.28 8.59 2c1aA1 THR 37 HA 0.12 0.25 0.65 -0.75 4.39 4.66 2c1aA1 THR 37 HB 0.28 0.06 0.18 -0.04 4.32 4.79 2c1aA1 THR 37 HG23 0.09 0.01 -0.19 -0.04 1.22 1.09 2c1aA1 ALA 38 H 0.17 0.15 -0.03 -0.55 8.40 8.14 2c1aA1 ALA 38 HA -0.15 0.15 0.20 -0.75 4.34 3.78 2c1aA1 ALA 38 HB3 -0.25 0.02 -0.02 -0.04 1.41 1.11 2c1aA1 HIS 39 H -0.36 0.30 0.11 -0.55 8.41 7.92 2c1aA1 HIS 39 HA -0.96 0.14 0.63 -0.75 4.63 3.68 2c1aA1 HIS 39 HB2 -0.26 0.16 -0.18 -0.04 3.26 2.95 2c1aA1 HIS 39 HB3 -0.26 -0.02 -0.02 -0.04 3.20 2.85 2c1aA1 HIS 39 HD2 -0.10 0.10 0.01 -0.04 6.97 6.93 2c1aA1 HIS 39 HE1 -0.05 0.05 0.01 -0.04 7.75 7.71 2c1aA1 LEU 40 H -0.65 0.20 0.05 -0.55 8.37 7.41 2c1aA1 LEU 40 HA 0.06 0.08 0.24 -0.75 4.35 3.98 2c1aA1 LEU 40 HB2 -0.30 -0.02 0.02 -0.04 1.64 1.31 2c1aA1 LEU 40 HB3 -0.05 0.01 0.04 -0.04 1.64 1.59 2c1aA1 LEU 40 HG 0.04 0.08 -0.16 -0.04 1.64 1.56 2c1aA1 LEU 40 HD13 -0.07 0.00 -0.06 -0.04 0.93 0.76 2c1aA1 LEU 40 HD23 0.05 0.00 -0.09 -0.04 0.89 0.81 2c1aA1 ASP 41 H 0.43 0.03 -0.34 -0.55 8.40 7.97 2c1aA1 ASP 41 HA 0.03 0.14 0.27 -0.75 4.63 4.32 2c1aA1 ASP 41 HB2 -0.20 -0.02 -0.01 -0.04 2.71 2.43 2c1aA1 ASP 41 HB3 -0.10 0.06 0.06 -0.04 2.70 2.69 2c1aA1 GLN 42 H -0.08 0.38 -0.48 -0.55 8.47 7.75 2c1aA1 GLN 42 HA -0.29 0.10 0.59 -0.75 4.36 4.01 2c1aA1 GLN 42 HB2 -0.57 0.10 0.09 -0.04 2.15 1.73 2c1aA1 GLN 42 HB3 -0.60 -0.08 0.16 -0.04 2.02 1.46 2c1aA1 GLN 42 HG2 -0.26 0.04 -0.01 -0.04 2.40 2.13 2c1aA1 GLN 42 HG3 -0.21 -0.10 -0.06 -0.04 2.39 1.98 2c1aA1 GLN 42 HE21 -0.13 0.08 -0.04 -0.04 6.97 6.84 2c1aA1 GLN 42 HE22 -0.17 0.02 -0.04 -0.04 7.69 7.46 2c1aA1 PHE 43 H 0.09 0.46 -0.26 -0.55 8.34 8.08 2c1aA1 PHE 43 HA 0.06 0.24 1.08 -0.75 4.62 5.24 2c1aA1 PHE 43 HB2 0.06 0.04 -0.05 -0.04 3.15 3.16 2c1aA1 PHE 43 HB3 0.10 -0.01 -0.19 -0.04 3.06 2.91 2c1aA1 PHE 43 HD2 0.12 0.04 -0.25 -0.04 7.28 7.16 2c1aA1 PHE 43 HE2 -0.12 -0.04 -0.20 -0.04 7.38 6.98 2c1aA1 PHE 43 HZ -0.57 0.02 -0.17 -0.04 7.32 6.56 2c1aA1 GLU 44 H 0.12 0.80 0.37 -0.55 8.60 9.34 2c1aA1 GLU 44 HA 0.06 0.14 0.92 -0.75 4.29 4.66 2c1aA1 GLU 44 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 2c1aA1 GLU 44 HB3 0.03 -0.04 0.17 -0.04 1.99 2.10 2c1aA1 GLU 44 HG2 0.04 0.12 -0.42 -0.04 2.34 2.04 2c1aA1 GLU 44 HG3 0.02 -0.00 0.00 -0.04 2.34 2.32 2c1aA1 ARG 45 H 0.06 0.17 0.12 -0.55 8.46 8.26 2c1aA1 ARG 45 HA 0.06 0.10 0.65 -0.75 4.34 4.40 2c1aA1 ARG 45 HB2 0.05 0.00 0.10 -0.04 1.90 2.01 2c1aA1 ARG 45 HB3 0.04 0.00 -0.03 -0.04 1.80 1.78 2c1aA1 ARG 45 HG2 0.07 0.01 -0.17 -0.04 1.67 1.54 2c1aA1 ARG 45 HG3 0.09 0.05 -0.15 -0.04 1.67 1.62 2c1aA1 ARG 45 HD2 0.06 -0.00 -0.08 -0.04 3.22 3.16 2c1aA1 ARG 45 HD3 0.09 -0.03 -0.10 -0.04 3.22 3.14 2c1aA1 ILE 46 H 0.03 0.55 0.34 -0.55 8.25 8.62 2c1aA1 ILE 46 HA 0.03 0.15 0.87 -0.75 4.18 4.47 2c1aA1 ILE 46 HB 0.01 0.04 0.01 -0.04 1.89 1.91 2c1aA1 ILE 46 HG12 0.05 0.02 -0.26 -0.04 1.49 1.26 2c1aA1 ILE 46 HG13 0.06 0.03 -0.25 -0.04 1.21 1.02 2c1aA1 ILE 46 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.80 2c1aA1 ILE 46 HD13 0.16 -0.00 -0.16 -0.04 0.88 0.83 2c1aA1 LYS 47 H -0.01 0.34 0.28 -0.55 8.42 8.48 2c1aA1 LYS 47 HA 0.02 0.07 0.73 -0.75 4.32 4.39 2c1aA1 LYS 47 HB2 0.01 0.13 -0.34 -0.04 1.87 1.63 2c1aA1 LYS 47 HB3 -0.02 -0.05 -0.09 -0.04 1.79 1.59 2c1aA1 LYS 47 HG2 0.05 0.24 -0.12 -0.04 1.46 1.59 2c1aA1 LYS 47 HG3 0.05 -0.06 0.12 -0.04 1.46 1.53 2c1aA1 LYS 47 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.61 2c1aA1 LYS 47 HD3 0.06 0.02 -0.06 -0.04 1.68 1.66 2c1aA1 LYS 47 HE2 0.05 -0.03 0.03 -0.04 2.99 2.99 2c1aA1 LYS 47 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.95 2c1aA1 THR 48 H 0.03 0.16 0.15 -0.55 8.28 8.07 2c1aA1 THR 48 HA -0.06 0.08 0.89 -0.75 4.39 4.56 2c1aA1 THR 48 HB 0.07 0.02 0.06 -0.04 4.32 4.43 2c1aA1 THR 48 HG23 -0.20 0.01 -0.09 -0.04 1.22 0.90 2c1aA1 LEU 49 H -0.13 0.64 0.47 -0.55 8.37 8.80 2c1aA1 LEU 49 HA -0.01 0.25 0.79 -0.75 4.35 4.63 2c1aA1 LEU 49 HB2 -0.18 -0.02 -0.07 -0.04 1.64 1.33 2c1aA1 LEU 49 HB3 -0.43 -0.01 0.01 -0.04 1.64 1.18 2c1aA1 LEU 49 HG -0.18 -0.09 -0.10 -0.04 1.64 1.22 2c1aA1 LEU 49 HD13 -0.20 -0.01 -0.20 -0.04 0.93 0.47 2c1aA1 LEU 49 HD23 -0.53 0.04 -0.08 -0.04 0.89 0.28 2c1aA1 GLY 50 H -0.31 0.29 0.30 -0.55 8.43 8.17 2c1aA1 GLY 50 HA2 -0.78 0.13 0.49 -0.51 4.01 3.34 2c1aA1 GLY 50 HA3 -0.21 0.04 0.31 -0.51 4.01 3.64 2c1aA1 THR 51 H -0.30 0.31 0.20 -0.55 8.28 7.94 2c1aA1 THR 51 HA -0.19 0.13 1.06 -0.75 4.39 4.64 2c1aA1 THR 51 HB -0.35 -0.07 -0.11 -0.04 4.32 3.75 2c1aA1 THR 51 HG23 0.00 0.02 -0.14 -0.04 1.22 1.07 2c1aA1 GLY 52 H -0.14 0.69 0.42 -0.55 8.43 8.85 2c1aA1 GLY 52 HA2 -0.15 0.20 0.87 -0.51 4.01 4.42 2c1aA1 GLY 52 HA3 -0.26 -0.08 0.24 -0.51 4.01 3.40 2c1aA1 SER 53 H -0.28 0.15 0.17 -0.55 8.46 7.96 2c1aA1 SER 53 HA -0.04 0.13 0.43 -0.75 4.49 4.26 2c1aA1 SER 53 HB2 -0.10 -0.04 0.12 -0.04 3.95 3.89 2c1aA1 SER 53 HB3 0.06 0.06 0.04 -0.04 3.93 4.05 2c1aA1 PHE 54 H -0.65 0.01 -0.05 -0.55 8.34 7.09 2c1aA1 PHE 54 HA -0.03 0.26 0.91 -0.75 4.62 5.00 2c1aA1 PHE 54 HB2 -0.04 -0.06 0.02 -0.04 3.15 3.04 2c1aA1 PHE 54 HB3 -0.00 0.13 -0.25 -0.04 3.06 2.90 2c1aA1 PHE 54 HD2 -0.02 0.00 -0.17 -0.04 7.28 7.06 2c1aA1 PHE 54 HE2 0.01 0.04 -0.08 -0.04 7.38 7.32 2c1aA1 PHE 54 HZ -0.03 0.05 -0.07 -0.04 7.32 7.23 2c1aA1 GLY 55 H -0.20 0.12 -0.19 -0.55 8.43 7.62 2c1aA1 GLY 55 HA2 -0.05 0.07 0.48 -0.51 4.01 4.00 2c1aA1 GLY 55 HA3 -0.05 0.13 0.53 -0.51 4.01 4.10 2c1aA1 ARG 56 H -0.09 0.56 0.39 -0.55 8.46 8.77 2c1aA1 ARG 56 HA -0.14 0.09 0.81 -0.75 4.34 4.34 2c1aA1 ARG 56 HB2 -0.11 0.11 0.15 -0.04 1.90 2.01 2c1aA1 ARG 56 HB3 -0.10 0.02 0.05 -0.04 1.80 1.74 2c1aA1 ARG 56 HG2 -0.07 -0.04 0.10 -0.04 1.67 1.63 2c1aA1 ARG 56 HG3 -0.05 -0.01 -0.11 -0.04 1.67 1.46 2c1aA1 ARG 56 HD2 -0.04 0.01 -0.11 -0.04 3.22 3.04 2c1aA1 ARG 56 HD3 -0.03 -0.00 -0.07 -0.04 3.22 3.08 2c1aA1 VAL 57 H -0.14 0.63 0.29 -0.55 8.24 8.48 2c1aA1 VAL 57 HA -0.06 0.31 0.92 -0.75 4.13 4.55 2c1aA1 VAL 57 HB -0.09 -0.03 0.04 -0.04 2.12 2.00 2c1aA1 VAL 57 HG13 -0.03 -0.00 -0.30 -0.04 0.97 0.60 2c1aA1 VAL 57 HG23 -0.03 -0.02 -0.20 -0.04 0.95 0.66 2c1aA1 MET 58 H -0.04 0.70 0.27 -0.55 8.47 8.86 2c1aA1 MET 58 HA -0.07 0.14 1.08 -0.75 4.52 4.92 2c1aA1 MET 58 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.13 2c1aA1 MET 58 HB3 -0.01 0.06 -0.04 -0.04 2.03 2.00 2c1aA1 MET 58 HG2 -0.03 -0.01 -0.15 -0.04 2.63 2.40 2c1aA1 MET 58 HG3 -0.03 -0.02 -0.24 -0.04 2.56 2.23 2c1aA1 MET 58 HE3 0.01 -0.00 -0.23 -0.04 2.10 1.84 2c1aA1 LEU 59 H -0.11 0.58 0.32 -0.55 8.37 8.62 2c1aA1 LEU 59 HA -0.19 0.23 0.89 -0.75 4.35 4.53 2c1aA1 LEU 59 HB2 -0.37 0.02 0.10 -0.04 1.64 1.35 2c1aA1 LEU 59 HB3 -0.14 -0.09 0.21 -0.04 1.64 1.58 2c1aA1 LEU 59 HG -0.05 -0.05 -0.24 -0.04 1.64 1.27 2c1aA1 LEU 59 HD13 -0.76 0.04 0.06 -0.04 0.93 0.22 2c1aA1 LEU 59 HD23 -0.25 -0.01 -0.09 -0.04 0.89 0.50 2c1aA1 VAL 60 H 0.02 0.71 0.41 -0.55 8.24 8.83 2c1aA1 VAL 60 HA 0.08 0.22 0.88 -0.75 4.13 4.56 2c1aA1 VAL 60 HB 0.22 0.04 -0.11 -0.04 2.12 2.22 2c1aA1 VAL 60 HG13 0.03 -0.01 -0.32 -0.04 0.97 0.63 2c1aA1 VAL 60 HG23 0.13 -0.01 -0.26 -0.04 0.95 0.77 2c1aA1 LYS 61 H 0.10 0.61 0.30 -0.55 8.42 8.87 2c1aA1 LYS 61 HA -0.12 0.31 0.89 -0.75 4.32 4.65 2c1aA1 LYS 61 HB2 -0.24 0.01 -0.05 -0.04 1.87 1.55 2c1aA1 LYS 61 HB3 -0.05 -0.08 0.09 -0.04 1.79 1.71 2c1aA1 LYS 61 HG2 -0.11 -0.05 -0.37 -0.04 1.46 0.89 2c1aA1 LYS 61 HG3 -0.37 0.15 -0.29 -0.04 1.46 0.91 2c1aA1 LYS 61 HD2 -0.09 -0.03 -0.08 -0.04 1.69 1.45 2c1aA1 LYS 61 HD3 -0.07 -0.03 -0.09 -0.04 1.68 1.45 2c1aA1 LYS 61 HE2 -0.09 0.02 0.00 -0.04 2.99 2.88 2c1aA1 LYS 61 HE3 -0.28 0.05 -0.08 -0.04 2.99 2.65 2c1aA1 HIS 62 H 0.24 0.71 0.14 -0.55 8.41 8.95 2c1aA1 HIS 62 HA -0.23 0.25 0.81 -0.75 4.63 4.71 2c1aA1 HIS 62 HB2 0.61 0.04 0.03 -0.04 3.26 3.90 2c1aA1 HIS 62 HB3 0.18 -0.11 0.20 -0.04 3.20 3.43 2c1aA1 HIS 62 HD2 -1.70 0.06 -0.06 -0.04 6.97 5.22 2c1aA1 HIS 62 HE1 -0.06 0.07 -0.02 -0.04 7.75 7.70 2c1aA1 MET 63 H -0.33 0.53 0.24 -0.55 8.47 8.37 2c1aA1 MET 63 HA -0.13 0.06 0.24 -0.75 4.52 3.93 2c1aA1 MET 63 HB2 -0.25 0.05 0.13 -0.04 2.15 2.04 2c1aA1 MET 63 HB3 -0.16 0.02 -0.05 -0.04 2.03 1.80 2c1aA1 MET 63 HG2 -0.09 0.01 -0.02 -0.04 2.63 2.48 2c1aA1 MET 63 HG3 -0.09 -0.01 -0.02 -0.04 2.56 2.41 2c1aA1 MET 63 HE3 -0.11 0.01 -0.12 -0.04 2.10 1.84 2c1aA1 GLU 64 H -0.64 0.10 -0.13 -0.55 8.60 7.37 2c1aA1 GLU 64 HA -0.16 0.10 0.28 -0.75 4.29 3.76 2c1aA1 GLU 64 HB2 -0.33 -0.02 0.10 -0.04 2.09 1.80 2c1aA1 GLU 64 HB3 -0.33 -0.02 0.04 -0.04 1.99 1.64 2c1aA1 GLU 64 HG2 -0.06 0.00 0.00 -0.04 2.34 2.24 2c1aA1 GLU 64 HG3 -0.04 0.04 -0.06 -0.04 2.34 2.25 2c1aA1 THR 65 H -0.06 0.06 -0.24 -0.55 8.28 7.49 2c1aA1 THR 65 HA 0.04 0.27 0.97 -0.75 4.39 4.92 2c1aA1 THR 65 HB 0.13 0.04 0.08 -0.04 4.32 4.54 2c1aA1 THR 65 HG23 0.25 0.00 -0.09 -0.04 1.22 1.34 2c1aA1 GLY 66 H -0.04 0.37 -0.06 -0.55 8.43 8.15 2c1aA1 GLY 66 HA2 -0.06 0.00 0.26 -0.51 4.01 3.71 2c1aA1 GLY 66 HA3 -0.01 0.08 0.63 -0.51 4.01 4.20 2c1aA1 ASN 67 H 0.06 -0.04 -0.24 -0.55 8.53 7.77 2c1aA1 ASN 67 HA -0.05 0.11 0.49 -0.75 4.76 4.56 2c1aA1 ASN 67 HB2 -0.05 -0.11 0.05 -0.04 2.88 2.72 2c1aA1 ASN 67 HB3 -0.53 0.11 -0.00 -0.04 2.79 2.33 2c1aA1 ASN 67 HD21 0.12 0.04 -0.00 -0.04 7.03 7.14 2c1aA1 ASN 67 HD22 0.24 -0.05 -0.02 -0.04 7.74 7.87 2c1aA1 HIS 68 H 0.04 0.16 0.22 -0.55 8.41 8.28 2c1aA1 HIS 68 HA -0.03 0.28 1.06 -0.75 4.63 5.19 2c1aA1 HIS 68 HB2 0.08 0.01 0.15 -0.04 3.26 3.46 2c1aA1 HIS 68 HB3 -0.09 0.01 0.05 -0.04 3.20 3.13 2c1aA1 HIS 68 HD2 0.04 -0.00 -0.05 -0.04 6.97 6.91 2c1aA1 HIS 68 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.61 2c1aA1 TYR 69 H 0.16 0.60 0.34 -0.55 8.29 8.84 2c1aA1 TYR 69 HA 0.20 0.08 0.87 -0.75 4.56 4.95 2c1aA1 TYR 69 HB2 0.14 -0.10 -0.17 -0.04 3.06 2.90 2c1aA1 TYR 69 HB3 0.11 0.12 -0.10 -0.04 2.98 3.06 2c1aA1 TYR 69 HD2 0.28 -0.01 -0.22 -0.04 7.15 7.15 2c1aA1 TYR 69 HE2 0.10 -0.02 -0.10 -0.04 6.85 6.78 2c1aA1 ALA 70 H 0.27 0.68 0.04 -0.55 8.40 8.85 2c1aA1 ALA 70 HA 0.03 0.24 0.87 -0.75 4.34 4.73 2c1aA1 ALA 70 HB3 0.15 -0.01 -0.02 -0.04 1.41 1.49 2c1aA1 MET 71 H -0.00 0.84 0.25 -0.55 8.47 9.01 2c1aA1 MET 71 HA -0.03 0.20 0.94 -0.75 4.52 4.87 2c1aA1 MET 71 HB2 -0.13 -0.02 -0.11 -0.04 2.15 1.85 2c1aA1 MET 71 HB3 -0.03 0.01 0.08 -0.04 2.03 2.05 2c1aA1 MET 71 HG2 0.04 0.03 -0.49 -0.04 2.63 2.16 2c1aA1 MET 71 HG3 -0.10 -0.04 -0.25 -0.04 2.56 2.13 2c1aA1 MET 71 HE3 -0.30 -0.01 -0.21 -0.04 2.10 1.54 2c1aA1 LYS 72 H -0.02 0.72 0.33 -0.55 8.42 8.90 2c1aA1 LYS 72 HA -0.04 0.21 0.83 -0.75 4.32 4.56 2c1aA1 LYS 72 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.85 2c1aA1 LYS 72 HB3 -0.00 0.02 0.24 -0.04 1.79 2.01 2c1aA1 LYS 72 HG2 -0.00 -0.05 -0.22 -0.04 1.46 1.14 2c1aA1 LYS 72 HG3 -0.03 0.05 -0.17 -0.04 1.46 1.27 2c1aA1 LYS 72 HD2 0.00 -0.00 -0.12 -0.04 1.69 1.53 2c1aA1 LYS 72 HD3 0.04 0.01 -0.06 -0.04 1.68 1.63 2c1aA1 LYS 72 HE2 0.09 0.02 -0.13 -0.04 2.99 2.93 2c1aA1 LYS 72 HE3 0.05 -0.01 -0.17 -0.04 2.99 2.82 2c1aA1 ILE 73 H -0.08 0.77 0.40 -0.55 8.25 8.79 2c1aA1 ILE 73 HA -0.36 0.28 0.98 -0.75 4.18 4.32 2c1aA1 ILE 73 HB -0.09 -0.03 0.21 -0.04 1.89 1.94 2c1aA1 ILE 73 HG12 0.17 -0.03 -0.18 -0.04 1.49 1.41 2c1aA1 ILE 73 HG13 0.01 0.07 -0.31 -0.04 1.21 0.93 2c1aA1 ILE 73 HG23 -0.30 -0.02 -0.17 -0.04 0.93 0.40 2c1aA1 ILE 73 HD13 0.06 -0.01 -0.09 -0.04 0.88 0.80 2c1aA1 LEU 74 H -0.36 0.69 0.31 -0.55 8.37 8.46 2c1aA1 LEU 74 HA -0.04 0.22 1.02 -0.75 4.35 4.80 2c1aA1 LEU 74 HB2 -0.28 -0.10 0.07 -0.04 1.64 1.28 2c1aA1 LEU 74 HB3 -0.03 0.06 -0.09 -0.04 1.64 1.53 2c1aA1 LEU 74 HG -0.07 0.02 -0.28 -0.04 1.64 1.28 2c1aA1 LEU 74 HD13 0.03 0.00 -0.12 -0.04 0.93 0.80 2c1aA1 LEU 74 HD23 0.18 0.01 -0.31 -0.04 0.89 0.73 2c1aA1 ASP 75 H -0.03 0.74 0.35 -0.55 8.40 8.91 2c1aA1 ASP 75 HA -0.15 0.12 0.68 -0.75 4.63 4.53 2c1aA1 ASP 75 HB2 -0.04 0.08 0.13 -0.04 2.71 2.84 2c1aA1 ASP 75 HB3 -0.00 0.01 0.27 -0.04 2.70 2.94 2c1aA1 LYS 76 H -0.23 0.61 0.43 -0.55 8.42 8.67 2c1aA1 LYS 76 HA -0.42 0.02 0.30 -0.75 4.32 3.47 2c1aA1 LYS 76 HB2 -0.14 0.11 0.13 -0.04 1.87 1.92 2c1aA1 LYS 76 HB3 -0.06 -0.04 -0.08 -0.04 1.79 1.57 2c1aA1 LYS 76 HG2 -1.12 -0.07 -0.06 -0.04 1.46 0.17 2c1aA1 LYS 76 HG3 -0.45 -0.02 -0.11 -0.04 1.46 0.84 2c1aA1 LYS 76 HD2 -0.04 0.06 -0.13 -0.04 1.69 1.53 2c1aA1 LYS 76 HD3 -0.36 -0.06 -0.14 -0.04 1.68 1.08 2c1aA1 LYS 76 HE2 -0.19 -0.05 -0.36 -0.04 2.99 2.35 2c1aA1 LYS 76 HE3 -0.12 -0.03 -0.37 -0.04 2.99 2.43 2c1aA1 GLN 77 H -0.04 0.18 -0.07 -0.55 8.47 7.99 2c1aA1 GLN 77 HA 0.03 0.06 0.46 -0.75 4.36 4.15 2c1aA1 GLN 77 HB2 -0.00 -0.00 0.11 -0.04 2.15 2.21 2c1aA1 GLN 77 HB3 0.01 0.06 0.03 -0.04 2.02 2.07 2c1aA1 GLN 77 HG2 0.02 -0.01 0.06 -0.04 2.40 2.43 2c1aA1 GLN 77 HG3 -0.00 -0.02 0.10 -0.04 2.39 2.43 2c1aA1 GLN 77 HE21 0.01 0.04 0.02 -0.04 6.97 7.00 2c1aA1 GLN 77 HE22 0.01 -0.04 0.04 -0.04 7.69 7.66 2c1aA1 LYS 78 H -0.00 0.11 -0.16 -0.55 8.42 7.82 2c1aA1 LYS 78 HA 0.04 0.07 0.53 -0.75 4.32 4.21 2c1aA1 LYS 78 HB2 0.07 0.11 0.20 -0.04 1.87 2.22 2c1aA1 LYS 78 HB3 0.12 0.08 0.11 -0.04 1.79 2.06 2c1aA1 LYS 78 HG2 0.04 0.02 0.04 -0.04 1.46 1.51 2c1aA1 LYS 78 HG3 0.02 -0.11 0.07 -0.04 1.46 1.40 2c1aA1 LYS 78 HD2 0.03 -0.03 0.05 -0.04 1.69 1.69 2c1aA1 LYS 78 HD3 0.05 0.21 0.12 -0.04 1.68 2.02 2c1aA1 LYS 78 HE2 0.02 -0.01 0.02 -0.04 2.99 2.99 2c1aA1 LYS 78 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 2c1aA1 VAL 79 H -0.05 0.53 -0.13 -0.55 8.24 8.04 2c1aA1 VAL 79 HA -0.36 0.04 0.47 -0.75 4.13 3.53 2c1aA1 VAL 79 HB -0.05 0.12 0.09 -0.04 2.12 2.25 2c1aA1 VAL 79 HG13 -0.03 -0.02 -0.32 -0.04 0.97 0.57 2c1aA1 VAL 79 HG23 -0.47 0.04 -0.09 -0.04 0.95 0.39 2c1aA1 VAL 80 H 0.06 0.53 -0.15 -0.55 8.24 8.13 2c1aA1 VAL 80 HA -0.00 -0.06 0.38 -0.75 4.13 3.70 2c1aA1 VAL 80 HB 0.04 0.15 0.21 -0.04 2.12 2.49 2c1aA1 VAL 80 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.85 2c1aA1 VAL 80 HG23 0.09 0.01 0.04 -0.04 0.95 1.05 2c1aA1 LYS 81 H 0.02 0.40 -0.12 -0.55 8.42 8.17 2c1aA1 LYS 81 HA 0.01 0.03 0.38 -0.75 4.32 3.99 2c1aA1 LYS 81 HB2 0.03 0.04 0.19 -0.04 1.87 2.09 2c1aA1 LYS 81 HB3 0.04 0.01 -0.03 -0.04 1.79 1.77 2c1aA1 LYS 81 HG2 0.02 -0.01 0.07 -0.04 1.46 1.49 2c1aA1 LYS 81 HG3 0.02 0.02 0.06 -0.04 1.46 1.52 2c1aA1 LYS 81 HD2 0.03 0.02 0.01 -0.04 1.69 1.70 2c1aA1 LYS 81 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2c1aA1 LYS 81 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 2c1aA1 LYS 81 HE3 0.03 0.04 -0.12 -0.04 2.99 2.90 2c1aA1 LEU 82 H 0.03 0.39 -0.29 -0.55 8.37 7.95 2c1aA1 LEU 82 HA 0.07 0.15 0.76 -0.75 4.35 4.58 2c1aA1 LEU 82 HB2 0.07 0.04 0.09 -0.04 1.64 1.80 2c1aA1 LEU 82 HB3 0.17 -0.03 0.11 -0.04 1.64 1.84 2c1aA1 LEU 82 HG 0.11 -0.01 -0.06 -0.04 1.64 1.64 2c1aA1 LEU 82 HD13 0.31 -0.01 -0.11 -0.04 0.93 1.07 2c1aA1 LEU 82 HD23 0.12 0.01 0.01 -0.04 0.89 0.99 2c1aA1 LYS 83 H 0.00 0.36 -0.51 -0.55 8.42 7.72 2c1aA1 LYS 83 HA -0.02 -0.01 0.36 -0.75 4.32 3.89 2c1aA1 LYS 83 HB2 0.02 0.17 -0.01 -0.04 1.87 2.02 2c1aA1 LYS 83 HB3 -0.02 -0.08 0.20 -0.04 1.79 1.85 2c1aA1 LYS 83 HG2 -0.01 0.04 0.04 -0.04 1.46 1.49 2c1aA1 LYS 83 HG3 0.01 0.09 -0.23 -0.04 1.46 1.29 2c1aA1 LYS 83 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 2c1aA1 LYS 83 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 2c1aA1 LYS 83 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 2c1aA1 LYS 83 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 2c1aA1 GLN 84 H -0.05 0.55 -0.08 -0.55 8.47 8.33 2c1aA1 GLN 84 HA 0.04 0.21 0.80 -0.75 4.36 4.65 2c1aA1 GLN 84 HB2 -0.37 0.00 0.04 -0.04 2.15 1.78 2c1aA1 GLN 84 HB3 -0.11 -0.07 0.12 -0.04 2.02 1.92 2c1aA1 GLN 84 HG2 0.09 0.20 -0.32 -0.04 2.40 2.32 2c1aA1 GLN 84 HG3 0.20 -0.09 -0.06 -0.04 2.39 2.40 2c1aA1 GLN 84 HE21 0.33 -0.00 -0.01 -0.04 6.97 7.25 2c1aA1 GLN 84 HE22 0.18 0.37 -0.08 -0.04 7.69 8.11 2c1aA1 ILE 85 H -0.06 0.19 -0.24 -0.55 8.25 7.59 2c1aA1 ILE 85 HA 0.07 0.05 0.21 -0.75 4.18 3.76 2c1aA1 ILE 85 HB -0.14 -0.02 0.11 -0.04 1.89 1.79 2c1aA1 ILE 85 HG12 -0.36 -0.01 -0.06 -0.04 1.49 1.02 2c1aA1 ILE 85 HG13 -0.08 -0.02 -0.07 -0.04 1.21 1.00 2c1aA1 ILE 85 HG23 -0.47 0.00 -0.14 -0.04 0.93 0.29 2c1aA1 ILE 85 HD13 -0.16 0.02 0.03 -0.04 0.88 0.73 2c1aA1 GLU 86 H -0.09 0.16 -0.04 -0.55 8.60 8.08 2c1aA1 GLU 86 HA 0.00 0.07 0.40 -0.75 4.29 4.01 2c1aA1 GLU 86 HB2 -0.07 -0.01 0.10 -0.04 2.09 2.07 2c1aA1 GLU 86 HB3 -0.13 0.07 0.04 -0.04 1.99 1.92 2c1aA1 GLU 86 HG2 -0.00 0.05 -0.01 -0.04 2.34 2.33 2c1aA1 GLU 86 HG3 0.05 0.02 -0.04 -0.04 2.34 2.32 2c1aA1 HIS 87 H -0.05 0.07 -0.33 -0.55 8.41 7.56 2c1aA1 HIS 87 HA 0.14 0.12 0.43 -0.75 4.63 4.57 2c1aA1 HIS 87 HB2 0.12 -0.07 0.10 -0.04 3.26 3.37 2c1aA1 HIS 87 HB3 0.20 0.36 0.14 -0.04 3.20 3.85 2c1aA1 HIS 87 HD2 0.15 0.02 -0.07 -0.04 6.97 7.03 2c1aA1 HIS 87 HE1 0.05 0.07 -0.01 -0.04 7.75 7.82 2c1aA1 THR 88 H 0.14 0.45 -0.27 -0.55 8.28 8.05 2c1aA1 THR 88 HA 0.17 0.01 0.41 -0.75 4.39 4.23 2c1aA1 THR 88 HB 0.20 0.17 0.15 -0.04 4.32 4.80 2c1aA1 THR 88 HG23 0.11 -0.04 -0.15 -0.04 1.22 1.10 2c1aA1 LEU 89 H 0.17 0.54 -0.01 -0.55 8.37 8.52 2c1aA1 LEU 89 HA 0.20 -0.06 0.51 -0.75 4.35 4.25 2c1aA1 LEU 89 HB2 0.08 0.13 0.17 -0.04 1.64 1.97 2c1aA1 LEU 89 HB3 0.06 0.00 0.01 -0.04 1.64 1.68 2c1aA1 LEU 89 HG 0.15 0.15 0.03 -0.04 1.64 1.93 2c1aA1 LEU 89 HD13 -0.03 0.04 -0.01 -0.04 0.93 0.88 2c1aA1 LEU 89 HD23 0.29 -0.03 -0.04 -0.04 0.89 1.06 2c1aA1 ASN 90 H 0.17 0.58 -0.19 -0.55 8.53 8.54 2c1aA1 ASN 90 HA 0.22 -0.02 0.34 -0.75 4.76 4.54 2c1aA1 ASN 90 HB2 0.25 0.22 0.20 -0.04 2.88 3.50 2c1aA1 ASN 90 HB3 0.26 0.18 0.00 -0.04 2.79 3.20 2c1aA1 ASN 90 HD21 0.24 -0.12 -0.08 -0.04 7.03 7.03 2c1aA1 ASN 90 HD22 0.35 0.12 -0.04 -0.04 7.74 8.14 2c1aA1 GLU 91 H 0.21 0.52 -0.14 -0.55 8.60 8.63 2c1aA1 GLU 91 HA 0.27 0.11 0.30 -0.75 4.29 4.22 2c1aA1 GLU 91 HB2 0.19 0.15 -0.09 -0.04 2.09 2.29 2c1aA1 GLU 91 HB3 0.19 0.06 0.09 -0.04 1.99 2.29 2c1aA1 GLU 91 HG2 0.15 0.01 -0.38 -0.04 2.34 2.08 2c1aA1 GLU 91 HG3 0.26 -0.14 -0.22 -0.04 2.34 2.20 2c1aA1 LYS 92 H 0.12 0.47 -0.17 -0.55 8.42 8.29 2c1aA1 LYS 92 HA -0.02 -0.01 0.43 -0.75 4.32 3.96 2c1aA1 LYS 92 HB2 -0.08 -0.05 0.07 -0.04 1.87 1.76 2c1aA1 LYS 92 HB3 -0.23 0.09 0.12 -0.04 1.79 1.72 2c1aA1 LYS 92 HG2 -0.29 0.01 0.01 -0.04 1.46 1.16 2c1aA1 LYS 92 HG3 -0.93 -0.11 0.01 -0.04 1.46 0.39 2c1aA1 LYS 92 HD2 -0.97 -0.23 -0.02 -0.04 1.69 0.42 2c1aA1 LYS 92 HD3 -0.32 0.18 -0.30 -0.04 1.68 1.19 2c1aA1 LYS 92 HE2 -0.23 0.10 -0.05 -0.04 2.99 2.77 2c1aA1 LYS 92 HE3 -0.40 -0.20 0.00 -0.04 2.99 2.35 2c1aA1 ARG 93 H 0.02 0.57 -0.12 -0.55 8.46 8.38 2c1aA1 ARG 93 HA -0.09 0.04 0.38 -0.75 4.34 3.91 2c1aA1 ARG 93 HB2 -0.13 -0.02 0.10 -0.04 1.90 1.82 2c1aA1 ARG 93 HB3 0.00 0.02 0.10 -0.04 1.80 1.88 2c1aA1 ARG 93 HG2 -0.44 0.01 -0.05 -0.04 1.67 1.15 2c1aA1 ARG 93 HG3 -0.36 0.01 0.07 -0.04 1.67 1.34 2c1aA1 ARG 93 HD2 -0.49 -0.09 -0.01 -0.04 3.22 2.58 2c1aA1 ARG 93 HD3 -1.03 -0.06 -0.03 -0.04 3.22 2.06 2c1aA1 ILE 94 H 0.25 0.65 -0.18 -0.55 8.25 8.42 2c1aA1 ILE 94 HA 0.53 0.06 0.41 -0.75 4.18 4.43 2c1aA1 ILE 94 HB 0.35 0.12 0.07 -0.04 1.89 2.39 2c1aA1 ILE 94 HG12 0.48 -0.03 -0.10 -0.04 1.49 1.80 2c1aA1 ILE 94 HG13 0.60 0.03 -0.01 -0.04 1.21 1.79 2c1aA1 ILE 94 HG23 0.37 -0.03 -0.20 -0.04 0.93 1.03 2c1aA1 ILE 94 HD13 0.32 -0.04 -0.34 -0.04 0.88 0.78 2c1aA1 LEU 95 H 0.08 0.56 -0.06 -0.55 8.37 8.40 2c1aA1 LEU 95 HA -0.16 0.00 0.24 -0.75 4.35 3.67 2c1aA1 LEU 95 HB2 -0.03 0.10 0.16 -0.04 1.64 1.83 2c1aA1 LEU 95 HB3 -0.08 -0.06 -0.09 -0.04 1.64 1.36 2c1aA1 LEU 95 HG -0.28 0.02 0.03 -0.04 1.64 1.36 2c1aA1 LEU 95 HD13 0.01 -0.06 -0.09 -0.04 0.93 0.74 2c1aA1 LEU 95 HD23 -0.51 -0.01 -0.02 -0.04 0.89 0.31 2c1aA1 GLN 96 H -0.01 0.54 -0.15 -0.55 8.47 8.31 2c1aA1 GLN 96 HA -0.03 0.04 0.58 -0.75 4.36 4.20 2c1aA1 GLN 96 HB2 -0.04 -0.08 0.12 -0.04 2.15 2.11 2c1aA1 GLN 96 HB3 -0.07 -0.12 0.08 -0.04 2.02 1.87 2c1aA1 GLN 96 HG2 -0.10 -0.10 0.01 -0.04 2.40 2.18 2c1aA1 GLN 96 HG3 -0.03 0.24 0.10 -0.04 2.39 2.65 2c1aA1 GLN 96 HE21 -0.08 0.29 -0.36 -0.04 6.97 6.77 2c1aA1 GLN 96 HE22 -0.04 0.49 0.08 -0.04 7.69 8.18 2c1aA1 ALA 97 H 0.11 0.31 -0.59 -0.55 8.40 7.69 2c1aA1 ALA 97 HA 0.05 0.11 0.77 -0.75 4.34 4.52 2c1aA1 ALA 97 HB3 -0.05 0.02 0.01 -0.04 1.41 1.34 2c1aA1 VAL 98 H 0.17 0.24 -0.02 -0.55 8.24 8.08 2c1aA1 VAL 98 HA 0.43 0.13 0.59 -0.75 4.13 4.53 2c1aA1 VAL 98 HB 0.38 -0.14 -0.03 -0.04 2.12 2.28 2c1aA1 VAL 98 HG13 0.26 0.03 -0.08 -0.04 0.97 1.14 2c1aA1 VAL 98 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.82 2c1aA1 ASN 99 H 0.33 0.16 0.00 -0.55 8.53 8.47 2c1aA1 ASN 99 HA 0.05 0.09 0.67 -0.75 4.76 4.82 2c1aA1 ASN 99 HB2 0.08 0.18 -0.21 -0.04 2.88 2.90 2c1aA1 ASN 99 HB3 0.15 -0.02 -0.03 -0.04 2.79 2.84 2c1aA1 ASN 99 HD21 0.04 -0.05 -0.07 -0.04 7.03 6.91 2c1aA1 ASN 99 HD22 0.07 0.01 -0.05 -0.04 7.74 7.73 2c1aA1 PHE 100 H -0.01 0.38 0.12 -0.55 8.34 8.28 2c1aA1 PHE 100 HA -0.24 0.16 0.63 -0.75 4.62 4.42 2c1aA1 PHE 100 HB2 -1.02 0.07 -0.33 -0.04 3.15 1.82 2c1aA1 PHE 100 HB3 -0.28 -0.08 -0.08 -0.04 3.06 2.58 2c1aA1 PHE 100 HD2 -0.22 0.00 0.03 -0.04 7.28 7.04 2c1aA1 PHE 100 HE2 0.33 -0.02 -0.07 -0.04 7.38 7.58 2c1aA1 PHE 100 HZ 0.23 -0.05 -0.07 -0.04 7.32 7.39 2c1aA1 PRO 101 HA -0.42 0.09 0.39 -0.51 4.44 4.00 2c1aA1 PRO 101 HB2 -1.77 0.03 0.07 -0.04 2.28 0.57 2c1aA1 PRO 101 HB3 -0.77 0.06 0.13 -0.04 2.02 1.40 2c1aA1 PRO 101 HG2 -1.61 0.13 0.14 -0.04 2.03 0.65 2c1aA1 PRO 101 HG3 -0.85 0.04 0.10 -0.04 2.03 1.27 2c1aA1 PRO 101 HD2 -2.58 0.05 0.20 -0.04 3.68 1.32 2c1aA1 PRO 101 HD3 -0.93 0.14 0.22 -0.04 3.65 3.04 2c1aA1 PHE 102 H -0.39 0.03 -0.29 -0.55 8.34 7.15 2c1aA1 PHE 102 HA 0.03 0.40 0.77 -0.75 4.62 5.07 2c1aA1 PHE 102 HB2 0.20 -0.05 0.03 -0.04 3.15 3.28 2c1aA1 PHE 102 HB3 0.09 0.00 0.09 -0.04 3.06 3.20 2c1aA1 PHE 102 HD2 0.19 0.13 -0.05 -0.04 7.28 7.50 2c1aA1 PHE 102 HE2 0.04 -0.01 -0.04 -0.04 7.38 7.32 2c1aA1 PHE 102 HZ -0.04 0.21 -0.19 -0.04 7.32 7.27 2c1aA1 LEU 103 H 0.07 0.49 -0.34 -0.55 8.37 8.04 2c1aA1 LEU 103 HA 0.18 0.08 1.03 -0.75 4.35 4.89 2c1aA1 LEU 103 HB2 0.08 0.02 0.00 -0.04 1.64 1.71 2c1aA1 LEU 103 HB3 0.06 0.12 -0.04 -0.04 1.64 1.74 2c1aA1 LEU 103 HG 0.27 -0.15 -0.26 -0.04 1.64 1.46 2c1aA1 LEU 103 HD13 0.19 0.00 -0.15 -0.04 0.93 0.93 2c1aA1 LEU 103 HD23 0.34 0.02 -0.09 -0.04 0.89 1.12 2c1aA1 VAL 104 H 0.13 0.53 0.11 -0.55 8.24 8.46 2c1aA1 VAL 104 HA 0.07 0.01 0.52 -0.75 4.13 3.98 2c1aA1 VAL 104 HB 0.10 -0.00 0.05 -0.04 2.12 2.23 2c1aA1 VAL 104 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 2c1aA1 VAL 104 HG23 0.12 -0.02 -0.22 -0.04 0.95 0.79 2c1aA1 LYS 105 H 0.04 0.06 0.19 -0.55 8.42 8.16 2c1aA1 LYS 105 HA -0.02 0.24 0.62 -0.75 4.32 4.40 2c1aA1 LYS 105 HB2 0.01 -0.01 0.15 -0.04 1.87 1.98 2c1aA1 LYS 105 HB3 -0.00 -0.10 -0.05 -0.04 1.79 1.59 2c1aA1 LYS 105 HG2 -0.03 0.14 0.00 -0.04 1.46 1.53 2c1aA1 LYS 105 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 2c1aA1 LYS 105 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.63 2c1aA1 LYS 105 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.55 2c1aA1 LYS 105 HE2 -0.04 -0.05 -0.04 -0.04 2.99 2.81 2c1aA1 LYS 105 HE3 -0.06 -0.09 -0.21 -0.04 2.99 2.59 2c1aA1 LEU 106 H -0.05 0.36 0.13 -0.55 8.37 8.26 2c1aA1 LEU 106 HA -0.05 0.02 0.71 -0.75 4.35 4.27 2c1aA1 LEU 106 HB2 -0.05 -0.04 -0.06 -0.04 1.64 1.45 2c1aA1 LEU 106 HB3 -0.06 0.16 0.01 -0.04 1.64 1.71 2c1aA1 LEU 106 HG -0.06 -0.00 -0.42 -0.04 1.64 1.11 2c1aA1 LEU 106 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 2c1aA1 LEU 106 HD23 -0.06 -0.02 -0.12 -0.04 0.89 0.65 2c1aA1 GLU 107 H -0.16 0.52 0.39 -0.55 8.60 8.80 2c1aA1 GLU 107 HA -0.36 0.14 0.59 -0.75 4.29 3.91 2c1aA1 GLU 107 HB2 -0.58 -0.00 -0.02 -0.04 2.09 1.45 2c1aA1 GLU 107 HB3 -1.12 -0.04 -0.07 -0.04 1.99 0.73 2c1aA1 GLU 107 HG2 -0.10 -0.00 -0.15 -0.04 2.34 2.05 2c1aA1 GLU 107 HG3 -0.03 -0.05 -0.13 -0.04 2.34 2.09 2c1aA1 PHE 108 H -0.10 0.40 0.22 -0.55 8.34 8.31 2c1aA1 PHE 108 HA 0.02 0.24 0.72 -0.75 4.62 4.86 2c1aA1 PHE 108 HB2 0.11 -0.13 -0.17 -0.04 3.15 2.92 2c1aA1 PHE 108 HB3 0.22 -0.07 -0.21 -0.04 3.06 2.96 2c1aA1 PHE 108 HD2 -0.09 0.00 -0.13 -0.04 7.28 7.02 2c1aA1 PHE 108 HE2 -0.33 0.00 -0.07 -0.04 7.38 6.94 2c1aA1 PHE 108 HZ -0.17 -0.02 -0.06 -0.04 7.32 7.03 2c1aA1 SER 109 H 0.24 0.20 0.13 -0.55 8.46 8.49 2c1aA1 SER 109 HA 0.03 0.19 0.47 -0.75 4.49 4.42 2c1aA1 SER 109 HB2 -0.02 0.09 0.27 -0.04 3.95 4.25 2c1aA1 SER 109 HB3 -0.04 0.09 -0.02 -0.04 3.93 3.91 2c1aA1 PHE 110 H -0.16 0.62 0.36 -0.55 8.34 8.60 2c1aA1 PHE 110 HA 0.19 -0.02 0.45 -0.75 4.62 4.48 2c1aA1 PHE 110 HB2 0.04 0.06 0.22 -0.04 3.15 3.42 2c1aA1 PHE 110 HB3 0.08 0.05 0.17 -0.04 3.06 3.32 2c1aA1 PHE 110 HD2 -0.03 0.02 -0.50 -0.04 7.28 6.73 2c1aA1 PHE 110 HE2 -0.58 0.01 -0.30 -0.04 7.38 6.47 2c1aA1 PHE 110 HZ -0.38 0.07 -0.35 -0.04 7.32 6.62 2c1aA1 LYS 111 H 0.30 0.33 0.29 -0.55 8.42 8.79 2c1aA1 LYS 111 HA 0.15 0.16 0.86 -0.75 4.32 4.74 2c1aA1 LYS 111 HB2 -0.08 0.21 0.15 -0.04 1.87 2.11 2c1aA1 LYS 111 HB3 -0.15 -0.07 0.06 -0.04 1.79 1.59 2c1aA1 LYS 111 HG2 0.18 -0.15 0.04 -0.04 1.46 1.49 2c1aA1 LYS 111 HG3 0.08 0.06 -0.15 -0.04 1.46 1.42 2c1aA1 LYS 111 HD2 0.04 0.08 -0.07 -0.04 1.69 1.70 2c1aA1 LYS 111 HD3 0.24 -0.23 -0.06 -0.04 1.68 1.59 2c1aA1 LYS 111 HE2 0.12 -0.04 -0.05 -0.04 2.99 2.98 2c1aA1 LYS 111 HE3 0.10 0.03 -0.11 -0.04 2.99 2.97 2c1aA1 ASP 112 H 0.11 0.52 0.28 -0.55 8.40 8.75 2c1aA1 ASP 112 HA 0.06 0.24 0.70 -0.75 4.63 4.87 2c1aA1 ASP 112 HB2 0.05 -0.05 0.22 -0.04 2.71 2.89 2c1aA1 ASP 112 HB3 0.06 0.05 -0.04 -0.04 2.70 2.74 2c1aA1 ASN 113 H 0.04 0.17 0.13 -0.55 8.53 8.32 2c1aA1 ASN 113 HA 0.02 0.06 0.34 -0.75 4.76 4.42 2c1aA1 ASN 113 HB2 0.03 -0.07 0.06 -0.04 2.88 2.86 2c1aA1 ASN 113 HB3 0.02 0.27 -0.14 -0.04 2.79 2.90 2c1aA1 ASN 113 HD21 0.03 0.09 -0.26 -0.04 7.03 6.84 2c1aA1 ASN 113 HD22 0.03 0.05 -0.38 -0.04 7.74 7.40 2c1aA1 SER 114 H 0.02 -0.06 -0.13 -0.55 8.46 7.74 2c1aA1 SER 114 HA -0.04 0.21 0.99 -0.75 4.49 4.90 2c1aA1 SER 114 HB2 0.00 0.01 0.20 -0.04 3.95 4.12 2c1aA1 SER 114 HB3 -0.04 0.00 0.08 -0.04 3.93 3.94 2c1aA1 ASN 115 H -0.07 -0.03 0.02 -0.55 8.53 7.91 2c1aA1 ASN 115 HA -0.34 0.23 1.11 -0.75 4.76 5.01 2c1aA1 ASN 115 HB2 -0.56 -0.10 -0.05 -0.04 2.88 2.13 2c1aA1 ASN 115 HB3 -0.77 0.14 -0.00 -0.04 2.79 2.11 2c1aA1 ASN 115 HD21 -0.00 0.13 -0.12 -0.04 7.03 6.99 2c1aA1 ASN 115 HD22 0.12 -0.06 -0.14 -0.04 7.74 7.62 2c1aA1 LEU 116 H -0.56 0.62 0.40 -0.55 8.37 8.29 2c1aA1 LEU 116 HA -0.57 0.17 1.02 -0.75 4.35 4.21 2c1aA1 LEU 116 HB2 -0.59 -0.06 0.06 -0.04 1.64 1.01 2c1aA1 LEU 116 HB3 -1.36 0.04 0.04 -0.04 1.64 0.32 2c1aA1 LEU 116 HG -0.84 -0.03 -0.05 -0.04 1.64 0.68 2c1aA1 LEU 116 HD13 -0.99 0.00 -0.08 -0.04 0.93 -0.17 2c1aA1 LEU 116 HD23 -1.09 0.02 -0.04 -0.04 0.89 -0.26 2c1aA1 TYR 117 H -0.19 0.57 0.36 -0.55 8.29 8.47 2c1aA1 TYR 117 HA -0.26 0.42 1.04 -0.75 4.56 5.01 2c1aA1 TYR 117 HB2 -1.66 -0.09 -0.04 -0.04 3.06 1.23 2c1aA1 TYR 117 HB3 -0.73 0.02 -0.17 -0.04 2.98 2.06 2c1aA1 TYR 117 HD2 -0.24 0.09 -0.29 -0.04 7.15 6.67 2c1aA1 TYR 117 HE2 -0.01 -0.03 -0.16 -0.04 6.85 6.61 2c1aA1 MET 118 H -0.05 0.59 0.26 -0.55 8.47 8.73 2c1aA1 MET 118 HA -0.00 0.22 0.92 -0.75 4.52 4.91 2c1aA1 MET 118 HB2 0.04 -0.06 0.16 -0.04 2.15 2.24 2c1aA1 MET 118 HB3 0.02 0.06 0.01 -0.04 2.03 2.08 2c1aA1 MET 118 HG2 0.05 0.08 0.05 -0.04 2.63 2.76 2c1aA1 MET 118 HG3 0.28 -0.08 -0.33 -0.04 2.56 2.39 2c1aA1 MET 118 HE3 0.14 -0.02 -0.13 -0.04 2.10 2.05 2c1aA1 VAL 119 H -0.00 0.66 0.17 -0.55 8.24 8.51 2c1aA1 VAL 119 HA -0.05 0.15 0.89 -0.75 4.13 4.37 2c1aA1 VAL 119 HB 0.13 -0.09 0.11 -0.04 2.12 2.23 2c1aA1 VAL 119 HG13 -0.20 0.01 -0.25 -0.04 0.97 0.48 2c1aA1 VAL 119 HG23 -0.23 -0.01 -0.25 -0.04 0.95 0.42 2c1aA1 MET 120 H 0.05 0.76 0.34 -0.55 8.47 9.07 2c1aA1 MET 120 HA 0.01 0.19 1.08 -0.75 4.52 5.04 2c1aA1 MET 120 HB2 0.08 0.03 0.05 -0.04 2.15 2.27 2c1aA1 MET 120 HB3 0.08 0.05 -0.00 -0.04 2.03 2.11 2c1aA1 MET 120 HG2 0.01 0.06 -0.27 -0.04 2.63 2.39 2c1aA1 MET 120 HG3 0.02 -0.10 -0.40 -0.04 2.56 2.04 2c1aA1 MET 120 HE3 0.04 0.00 -0.04 -0.04 2.10 2.06 2c1aA1 GLU 121 H 0.11 0.56 0.29 -0.55 8.60 9.01 2c1aA1 GLU 121 HA 0.34 0.04 0.59 -0.75 4.29 4.51 2c1aA1 GLU 121 HB2 0.12 0.06 0.21 -0.04 2.09 2.44 2c1aA1 GLU 121 HB3 0.11 -0.11 0.21 -0.04 1.99 2.16 2c1aA1 GLU 121 HG2 0.10 0.03 -0.19 -0.04 2.34 2.23 2c1aA1 GLU 121 HG3 0.12 0.04 0.06 -0.04 2.34 2.52 2c1aA1 TYR 122 H 0.30 0.28 0.26 -0.55 8.29 8.57 2c1aA1 TYR 122 HA 0.10 0.05 0.68 -0.75 4.56 4.64 2c1aA1 TYR 122 HB2 0.11 -0.15 -0.29 -0.04 3.06 2.69 2c1aA1 TYR 122 HB3 0.09 0.13 -0.01 -0.04 2.98 3.15 2c1aA1 TYR 122 HD2 0.02 0.02 -0.05 -0.04 7.15 7.10 2c1aA1 TYR 122 HE2 -0.21 0.05 -0.12 -0.04 6.85 6.53 2c1aA1 VAL 123 H -0.03 0.18 0.01 -0.55 8.24 7.84 2c1aA1 VAL 123 HA -0.09 0.20 0.84 -0.75 4.13 4.32 2c1aA1 VAL 123 HB 0.11 -0.03 0.09 -0.04 2.12 2.24 2c1aA1 VAL 123 HG13 0.07 -0.02 -0.33 -0.04 0.97 0.65 2c1aA1 VAL 123 HG23 0.09 0.04 -0.24 -0.04 0.95 0.79 2c1aA1 PRO 124 HA -0.09 0.07 0.24 -0.51 4.44 4.16 2c1aA1 PRO 124 HB2 0.09 0.02 -0.04 -0.04 2.28 2.30 2c1aA1 PRO 124 HB3 -0.04 0.13 0.04 -0.04 2.02 2.11 2c1aA1 PRO 124 HG2 0.11 0.01 -0.01 -0.04 2.03 2.09 2c1aA1 PRO 124 HG3 0.14 0.06 0.04 -0.04 2.03 2.23 2c1aA1 PRO 124 HD2 -0.07 0.02 0.19 -0.04 3.68 3.78 2c1aA1 PRO 124 HD3 -0.35 0.28 -0.09 -0.04 3.65 3.46 2c1aA1 GLY 125 H 0.04 0.09 -0.37 -0.55 8.43 7.64 2c1aA1 GLY 125 HA2 0.09 0.02 0.33 -0.51 4.01 3.93 2c1aA1 GLY 125 HA3 0.08 0.32 0.31 -0.51 4.01 4.21 2c1aA1 GLY 126 H 0.00 0.19 -0.40 -0.55 8.43 7.68 2c1aA1 GLY 126 HA2 -1.25 -0.02 0.23 -0.51 4.01 2.46 2c1aA1 GLY 126 HA3 -0.42 0.25 0.66 -0.51 4.01 3.99 2c1aA1 GLU 127 H -0.16 0.14 0.17 -0.55 8.60 8.20 2c1aA1 GLU 127 HA 0.11 0.20 0.73 -0.75 4.29 4.58 2c1aA1 GLU 127 HB2 0.11 -0.12 0.16 -0.04 2.09 2.20 2c1aA1 GLU 127 HB3 0.14 0.00 0.14 -0.04 1.99 2.23 2c1aA1 GLU 127 HG2 0.15 0.15 0.01 -0.04 2.34 2.62 2c1aA1 GLU 127 HG3 0.21 -0.06 0.05 -0.04 2.34 2.50 2c1aA1 MET 128 H 0.11 0.90 0.38 -0.55 8.47 9.32 2c1aA1 MET 128 HA 0.24 0.07 0.42 -0.75 4.52 4.50 2c1aA1 MET 128 HB2 -0.00 0.07 0.10 -0.04 2.15 2.27 2c1aA1 MET 128 HB3 0.09 0.01 0.21 -0.04 2.03 2.30 2c1aA1 MET 128 HG2 0.17 -0.05 -0.19 -0.04 2.63 2.51 2c1aA1 MET 128 HG3 0.15 0.03 -0.02 -0.04 2.56 2.68 2c1aA1 MET 128 HE3 -0.32 0.01 -0.08 -0.04 2.10 1.67 2c1aA1 PHE 129 H 0.23 0.33 -0.37 -0.55 8.34 7.98 2c1aA1 PHE 129 HA 0.00 0.03 0.16 -0.75 4.62 4.06 2c1aA1 PHE 129 HB2 0.02 -0.13 -0.34 -0.04 3.15 2.66 2c1aA1 PHE 129 HB3 0.01 0.00 -0.04 -0.04 3.06 2.99 2c1aA1 PHE 129 HD2 0.01 -0.04 -0.14 -0.04 7.28 7.07 2c1aA1 PHE 129 HE2 0.02 0.03 -0.05 -0.04 7.38 7.33 2c1aA1 PHE 129 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 2c1aA1 SER 130 H 0.09 0.25 -0.32 -0.55 8.46 7.94 2c1aA1 SER 130 HA -0.11 0.02 0.28 -0.75 4.49 3.93 2c1aA1 SER 130 HB2 -0.09 0.01 0.08 -0.04 3.95 3.92 2c1aA1 SER 130 HB3 0.03 -0.09 0.13 -0.04 3.93 3.96 2c1aA1 HIS 131 H -0.12 0.30 -0.16 -0.55 8.41 7.89 2c1aA1 HIS 131 HA -0.04 0.04 0.44 -0.75 4.63 4.31 2c1aA1 HIS 131 HB2 0.10 0.05 0.09 -0.04 3.26 3.47 2c1aA1 HIS 131 HB3 -0.16 -0.03 -0.00 -0.04 3.20 2.97 2c1aA1 HIS 131 HD2 0.15 -0.05 -0.24 -0.04 6.97 6.79 2c1aA1 HIS 131 HE1 0.20 -0.06 0.02 -0.04 7.75 7.87 2c1aA1 LEU 132 H -0.00 0.63 -0.13 -0.55 8.37 8.32 2c1aA1 LEU 132 HA -0.41 0.02 0.25 -0.75 4.35 3.45 2c1aA1 LEU 132 HB2 -0.36 -0.07 -0.05 -0.04 1.64 1.12 2c1aA1 LEU 132 HB3 -0.28 0.04 0.02 -0.04 1.64 1.38 2c1aA1 LEU 132 HG -0.35 0.13 -0.34 -0.04 1.64 1.03 2c1aA1 LEU 132 HD13 -1.08 0.00 -0.08 -0.04 0.93 -0.27 2c1aA1 LEU 132 HD23 -0.19 -0.03 -0.22 -0.04 0.89 0.41 2c1aA1 ARG 133 H -0.37 0.52 -0.08 -0.55 8.46 7.98 2c1aA1 ARG 133 HA -0.24 0.13 0.51 -0.75 4.34 3.98 2c1aA1 ARG 133 HB2 -0.38 0.05 0.12 -0.04 1.90 1.65 2c1aA1 ARG 133 HB3 -0.23 -0.04 -0.02 -0.04 1.80 1.48 2c1aA1 ARG 133 HG2 -0.99 0.04 0.05 -0.04 1.67 0.73 2c1aA1 ARG 133 HG3 -0.91 -0.10 -0.01 -0.04 1.67 0.61 2c1aA1 ARG 133 HD2 -0.18 -0.03 0.04 -0.04 3.22 3.01 2c1aA1 ARG 133 HD3 -0.25 0.14 0.04 -0.04 3.22 3.11 2c1aA1 ARG 134 H -0.13 0.39 -0.24 -0.55 8.46 7.92 2c1aA1 ARG 134 HA -0.06 -0.01 0.37 -0.75 4.34 3.89 2c1aA1 ARG 134 HB2 -0.05 0.02 0.13 -0.04 1.90 1.96 2c1aA1 ARG 134 HB3 -0.02 0.04 0.19 -0.04 1.80 1.97 2c1aA1 ARG 134 HG2 -0.00 0.01 -0.15 -0.04 1.67 1.48 2c1aA1 ARG 134 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 2c1aA1 ARG 134 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 2c1aA1 ARG 134 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 2c1aA1 ILE 135 H -0.05 0.58 -0.03 -0.55 8.25 8.21 2c1aA1 ILE 135 HA -0.02 -0.02 0.36 -0.75 4.18 3.75 2c1aA1 ILE 135 HB 0.02 0.09 0.04 -0.04 1.89 2.00 2c1aA1 ILE 135 HG12 -0.02 -0.07 0.02 -0.04 1.49 1.38 2c1aA1 ILE 135 HG13 -0.01 0.02 0.11 -0.04 1.21 1.29 2c1aA1 ILE 135 HG23 0.03 -0.03 0.04 -0.04 0.93 0.92 2c1aA1 ILE 135 HD13 -0.15 -0.04 -0.05 -0.04 0.88 0.60 2c1aA1 GLY 136 H -0.12 0.39 -0.51 -0.55 8.43 7.64 2c1aA1 GLY 136 HA2 -0.09 0.03 0.36 -0.51 4.01 3.81 2c1aA1 GLY 136 HA3 -0.06 0.05 0.80 -0.51 4.01 4.28 2c1aA1 ARG 137 H -0.09 0.33 -0.22 -0.55 8.46 7.93 2c1aA1 ARG 137 HA -0.33 0.12 0.49 -0.75 4.34 3.87 2c1aA1 ARG 137 HB2 -0.11 0.12 -0.22 -0.04 1.90 1.65 2c1aA1 ARG 137 HB3 -0.11 0.16 -0.47 -0.04 1.80 1.34 2c1aA1 ARG 137 HG2 -0.05 -0.08 -0.19 -0.04 1.67 1.31 2c1aA1 ARG 137 HG3 -0.08 -0.11 -0.29 -0.04 1.67 1.15 2c1aA1 ARG 137 HD2 -0.12 0.25 -0.05 -0.04 3.22 3.25 2c1aA1 ARG 137 HD3 0.04 0.14 -0.12 -0.04 3.22 3.24 2c1aA1 PHE 138 H -0.19 0.82 0.27 -0.55 8.34 8.69 2c1aA1 PHE 138 HA -0.22 0.08 0.87 -0.75 4.62 4.60 2c1aA1 PHE 138 HB2 -0.13 0.06 -0.06 -0.04 3.15 2.98 2c1aA1 PHE 138 HB3 -0.33 -0.13 -0.05 -0.04 3.06 2.50 2c1aA1 PHE 138 HD2 -0.16 0.03 -0.18 -0.04 7.28 6.94 2c1aA1 PHE 138 HE2 -0.07 -0.00 -0.19 -0.04 7.38 7.07 2c1aA1 PHE 138 HZ -0.02 -0.03 -0.14 -0.04 7.32 7.09 2c1aA1 SER 139 H 0.09 0.11 0.14 -0.55 8.46 8.25 2c1aA1 SER 139 HA -0.02 0.17 0.54 -0.75 4.49 4.43 2c1aA1 SER 139 HB2 -0.02 0.00 0.16 -0.04 3.95 4.04 2c1aA1 SER 139 HB3 0.01 0.13 0.15 -0.04 3.93 4.18 2c1aA1 GLU 140 H -0.00 0.18 0.19 -0.55 8.60 8.42 2c1aA1 GLU 140 HA 0.17 0.10 0.40 -0.75 4.29 4.21 2c1aA1 GLU 140 HB2 0.01 0.03 0.16 -0.04 2.09 2.26 2c1aA1 GLU 140 HB3 0.21 -0.03 0.06 -0.04 1.99 2.20 2c1aA1 GLU 140 HG2 0.03 0.08 0.08 -0.04 2.34 2.48 2c1aA1 GLU 140 HG3 0.03 0.08 0.15 -0.04 2.34 2.55 2c1aA1 PRO 141 HA -0.27 0.09 0.55 -0.51 4.44 4.30 2c1aA1 PRO 141 HB2 -0.14 0.04 -0.02 -0.04 2.28 2.11 2c1aA1 PRO 141 HB3 -0.18 0.08 0.03 -0.04 2.02 1.91 2c1aA1 PRO 141 HG2 -0.11 0.09 0.05 -0.04 2.03 2.02 2c1aA1 PRO 141 HG3 -0.16 0.06 0.05 -0.04 2.03 1.93 2c1aA1 PRO 141 HD2 -0.06 0.05 0.03 -0.04 3.68 3.66 2c1aA1 PRO 141 HD3 -0.07 0.08 0.15 -0.04 3.65 3.77 2c1aA1 HIS 142 H -0.00 0.10 -0.34 -0.55 8.41 7.62 2c1aA1 HIS 142 HA -0.36 0.08 0.43 -0.75 4.63 4.03 2c1aA1 HIS 142 HB2 -0.20 -0.04 0.10 -0.04 3.26 3.09 2c1aA1 HIS 142 HB3 -0.09 0.13 0.10 -0.04 3.20 3.30 2c1aA1 HIS 142 HD2 -1.08 -0.07 -0.15 -0.04 6.97 5.62 2c1aA1 HIS 142 HE1 -0.51 0.05 -0.10 -0.04 7.75 7.15 2c1aA1 ALA 143 H 0.14 0.74 -0.11 -0.55 8.40 8.62 2c1aA1 ALA 143 HA 0.34 0.01 0.33 -0.75 4.34 4.27 2c1aA1 ALA 143 HB3 0.27 0.03 -0.02 -0.04 1.41 1.65 2c1aA1 ARG 144 H -0.01 0.65 -0.23 -0.55 8.46 8.32 2c1aA1 ARG 144 HA 0.06 -0.06 0.27 -0.75 4.34 3.84 2c1aA1 ARG 144 HB2 -1.72 -0.03 0.07 -0.04 1.90 0.18 2c1aA1 ARG 144 HB3 -0.49 0.10 0.19 -0.04 1.80 1.56 2c1aA1 ARG 144 HG2 -0.31 -0.00 -0.29 -0.04 1.67 1.03 2c1aA1 ARG 144 HG3 -0.70 -0.06 -0.04 -0.04 1.67 0.83 2c1aA1 ARG 144 HD2 -0.46 -0.00 -0.04 -0.04 3.22 2.68 2c1aA1 ARG 144 HD3 -0.44 -0.09 -0.05 -0.04 3.22 2.60 2c1aA1 PHE 145 H -0.02 0.50 -0.28 -0.55 8.34 7.99 2c1aA1 PHE 145 HA -0.21 -0.04 0.42 -0.75 4.62 4.04 2c1aA1 PHE 145 HB2 -0.33 0.01 0.11 -0.04 3.15 2.90 2c1aA1 PHE 145 HB3 -0.48 0.17 0.22 -0.04 3.06 2.93 2c1aA1 PHE 145 HD2 -0.65 -0.03 -0.04 -0.04 7.28 6.52 2c1aA1 PHE 145 HE2 -0.39 0.16 -0.08 -0.04 7.38 7.03 2c1aA1 PHE 145 HZ -1.66 0.04 -0.19 -0.04 7.32 5.47 2c1aA1 TYR 146 H -0.09 0.48 -0.06 -0.55 8.29 8.07 2c1aA1 TYR 146 HA -0.29 0.01 0.59 -0.75 4.56 4.12 2c1aA1 TYR 146 HB2 0.15 0.14 0.14 -0.04 3.06 3.45 2c1aA1 TYR 146 HB3 0.07 -0.09 -0.04 -0.04 2.98 2.88 2c1aA1 TYR 146 HD2 0.03 -0.05 -0.05 -0.04 7.15 7.04 2c1aA1 TYR 146 HE2 -0.27 0.14 -0.05 -0.04 6.85 6.64 2c1aA1 ALA 147 H 0.26 0.76 -0.06 -0.55 8.40 8.82 2c1aA1 ALA 147 HA 0.24 -0.03 0.30 -0.75 4.34 4.09 2c1aA1 ALA 147 HB3 0.52 0.02 0.01 -0.04 1.41 1.91 2c1aA1 ALA 148 H 0.16 0.65 -0.26 -0.55 8.40 8.39 2c1aA1 ALA 148 HA 0.30 -0.04 0.37 -0.75 4.34 4.21 2c1aA1 ALA 148 HB3 -0.25 0.06 0.07 -0.04 1.41 1.24 2c1aA1 GLN 149 H -0.18 0.44 -0.24 -0.55 8.47 7.95 2c1aA1 GLN 149 HA -0.20 0.00 0.40 -0.75 4.36 3.80 2c1aA1 GLN 149 HB2 -0.40 0.13 0.17 -0.04 2.15 2.01 2c1aA1 GLN 149 HB3 -1.16 -0.03 0.08 -0.04 2.02 0.87 2c1aA1 GLN 149 HG2 -1.26 0.00 0.01 -0.04 2.40 1.11 2c1aA1 GLN 149 HG3 -0.64 0.08 0.10 -0.04 2.39 1.89 2c1aA1 GLN 149 HE21 -1.38 0.01 -0.03 -0.04 6.97 5.53 2c1aA1 GLN 149 HE22 -1.79 0.30 -0.08 -0.04 7.69 6.08 2c1aA1 ILE 150 H -0.01 0.45 -0.21 -0.55 8.25 7.92 2c1aA1 ILE 150 HA -0.22 0.02 0.42 -0.75 4.18 3.65 2c1aA1 ILE 150 HB -0.02 0.15 0.11 -0.04 1.89 2.09 2c1aA1 ILE 150 HG12 -0.01 0.26 -0.02 -0.04 1.49 1.68 2c1aA1 ILE 150 HG13 -0.03 -0.05 -0.07 -0.04 1.21 1.01 2c1aA1 ILE 150 HG23 -0.75 -0.03 -0.10 -0.04 0.93 0.01 2c1aA1 ILE 150 HD13 -0.12 -0.02 -0.10 -0.04 0.88 0.59 2c1aA1 VAL 151 H 0.18 0.61 -0.08 -0.55 8.24 8.40 2c1aA1 VAL 151 HA 0.43 -0.02 0.39 -0.75 4.13 4.18 2c1aA1 VAL 151 HB 0.34 0.18 0.17 -0.04 2.12 2.78 2c1aA1 VAL 151 HG13 -0.24 -0.03 -0.12 -0.04 0.97 0.55 2c1aA1 VAL 151 HG23 0.28 0.04 -0.03 -0.04 0.95 1.19 2c1aA1 LEU 152 H 0.29 0.56 -0.14 -0.55 8.37 8.53 2c1aA1 LEU 152 HA 0.18 -0.01 0.42 -0.75 4.35 4.18 2c1aA1 LEU 152 HB2 0.59 0.15 0.12 -0.04 1.64 2.46 2c1aA1 LEU 152 HB3 0.63 -0.03 0.03 -0.04 1.64 2.23 2c1aA1 LEU 152 HG 0.56 0.18 0.09 -0.04 1.64 2.42 2c1aA1 LEU 152 HD13 0.56 0.00 0.00 -0.04 0.93 1.45 2c1aA1 LEU 152 HD23 0.16 -0.03 0.00 -0.04 0.89 0.97 2c1aA1 THR 153 H 0.21 0.48 -0.22 -0.55 8.28 8.20 2c1aA1 THR 153 HA -0.19 0.01 0.41 -0.75 4.39 3.86 2c1aA1 THR 153 HB -0.10 0.06 0.17 -0.04 4.32 4.42 2c1aA1 THR 153 HG23 0.10 -0.02 -0.12 -0.04 1.22 1.14 2c1aA1 PHE 154 H -0.08 0.71 -0.07 -0.55 8.34 8.35 2c1aA1 PHE 154 HA -0.53 -0.01 0.49 -0.75 4.62 3.82 2c1aA1 PHE 154 HB2 -0.48 0.14 0.13 -0.04 3.15 2.90 2c1aA1 PHE 154 HB3 -1.35 -0.05 -0.01 -0.04 3.06 1.61 2c1aA1 PHE 154 HD2 -0.83 -0.00 -0.13 -0.04 7.28 6.28 2c1aA1 PHE 154 HE2 -0.21 0.09 -0.05 -0.04 7.38 7.17 2c1aA1 PHE 154 HZ 0.05 -0.07 -0.01 -0.04 7.32 7.24 2c1aA1 GLU 155 H 0.19 0.60 -0.10 -0.55 8.60 8.74 2c1aA1 GLU 155 HA 0.22 -0.04 0.44 -0.75 4.29 4.16 2c1aA1 GLU 155 HB2 0.14 -0.00 0.14 -0.04 2.09 2.33 2c1aA1 GLU 155 HB3 0.10 0.13 0.18 -0.04 1.99 2.36 2c1aA1 GLU 155 HG2 0.08 0.05 -0.18 -0.04 2.34 2.24 2c1aA1 GLU 155 HG3 0.08 -0.07 0.06 -0.04 2.34 2.36 2c1aA1 TYR 156 H -0.02 0.59 -0.20 -0.55 8.29 8.11 2c1aA1 TYR 156 HA -0.12 -0.01 0.43 -0.75 4.56 4.11 2c1aA1 TYR 156 HB2 -0.73 -0.04 0.12 -0.04 3.06 2.36 2c1aA1 TYR 156 HB3 -0.81 0.12 0.22 -0.04 2.98 2.46 2c1aA1 TYR 156 HD2 -0.12 -0.01 -0.03 -0.04 7.15 6.95 2c1aA1 TYR 156 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.78 2c1aA1 LEU 157 H -0.05 0.60 0.03 -0.55 8.37 8.40 2c1aA1 LEU 157 HA -0.29 0.03 0.14 -0.75 4.35 3.47 2c1aA1 LEU 157 HB2 -0.10 -0.04 0.15 -0.04 1.64 1.60 2c1aA1 LEU 157 HB3 0.00 -0.02 -0.12 -0.04 1.64 1.46 2c1aA1 LEU 157 HG 0.18 0.15 0.02 -0.04 1.64 1.94 2c1aA1 LEU 157 HD13 0.11 -0.04 -0.15 -0.04 0.93 0.81 2c1aA1 LEU 157 HD23 0.30 -0.00 -0.11 -0.04 0.89 1.03 2c1aA1 HIS 158 H -0.16 0.60 0.02 -0.55 8.41 8.33 2c1aA1 HIS 158 HA -0.14 0.15 0.52 -0.75 4.63 4.42 2c1aA1 HIS 158 HB2 0.04 0.16 0.14 -0.04 3.26 3.56 2c1aA1 HIS 158 HB3 0.01 -0.10 0.04 -0.04 3.20 3.11 2c1aA1 HIS 158 HD2 -0.21 0.41 0.12 -0.04 6.97 7.25 2c1aA1 HIS 158 HE1 -1.38 -0.06 0.02 -0.04 7.75 6.29 2c1aA1 SER 159 H -0.06 0.48 -0.28 -0.55 8.46 8.05 2c1aA1 SER 159 HA -0.06 -0.02 0.55 -0.75 4.49 4.21 2c1aA1 SER 159 HB2 -0.08 -0.11 0.11 -0.04 3.95 3.83 2c1aA1 SER 159 HB3 -0.04 0.07 0.17 -0.04 3.93 4.09 2c1aA1 LEU 160 H -0.34 0.44 -0.30 -0.55 8.37 7.62 2c1aA1 LEU 160 HA -0.36 0.10 0.70 -0.75 4.35 4.03 2c1aA1 LEU 160 HB2 -0.70 0.08 0.10 -0.04 1.64 1.08 2c1aA1 LEU 160 HB3 -1.31 -0.04 0.13 -0.04 1.64 0.38 2c1aA1 LEU 160 HG -0.79 0.20 -0.00 -0.04 1.64 1.00 2c1aA1 LEU 160 HD13 -1.14 -0.02 -0.06 -0.04 0.93 -0.33 2c1aA1 LEU 160 HD23 -0.43 -0.00 -0.13 -0.04 0.89 0.29 2c1aA1 ASP 161 H -0.18 0.36 -0.53 -0.55 8.40 7.51 2c1aA1 ASP 161 HA -0.13 0.07 0.32 -0.75 4.63 4.13 2c1aA1 ASP 161 HB2 -0.20 0.17 0.19 -0.04 2.71 2.83 2c1aA1 ASP 161 HB3 -0.13 -0.04 0.03 -0.04 2.70 2.52 2c1aA1 LEU 162 H -0.17 0.43 -0.13 -0.55 8.37 7.95 2c1aA1 LEU 162 HA -0.07 0.31 0.91 -0.75 4.35 4.75 2c1aA1 LEU 162 HB2 -0.07 -0.07 -0.08 -0.04 1.64 1.38 2c1aA1 LEU 162 HB3 0.04 -0.04 -0.16 -0.04 1.64 1.44 2c1aA1 LEU 162 HG -0.36 0.08 -0.34 -0.04 1.64 0.99 2c1aA1 LEU 162 HD13 -0.28 -0.01 -0.08 -0.04 0.93 0.52 2c1aA1 LEU 162 HD23 -0.03 -0.00 -0.23 -0.04 0.89 0.58 2c1aA1 ILE 163 H -0.02 0.67 0.31 -0.55 8.25 8.66 2c1aA1 ILE 163 HA -0.04 0.04 0.76 -0.75 4.18 4.19 2c1aA1 ILE 163 HB -0.03 0.09 -0.01 -0.04 1.89 1.90 2c1aA1 ILE 163 HG12 -0.15 -0.01 -0.17 -0.04 1.49 1.12 2c1aA1 ILE 163 HG13 -0.09 0.19 -0.03 -0.04 1.21 1.24 2c1aA1 ILE 163 HG23 -0.07 -0.05 -0.10 -0.04 0.93 0.67 2c1aA1 ILE 163 HD13 -0.12 -0.01 -0.19 -0.04 0.88 0.52 2c1aA1 TYR 164 H -0.04 0.03 0.05 -0.55 8.29 7.77 2c1aA1 TYR 164 HA -0.19 0.17 0.46 -0.75 4.56 4.25 2c1aA1 TYR 164 HB2 -0.16 0.08 -0.08 -0.04 3.06 2.86 2c1aA1 TYR 164 HB3 -0.25 -0.10 0.09 -0.04 2.98 2.68 2c1aA1 TYR 164 HD2 -0.42 -0.03 -0.11 -0.04 7.15 6.55 2c1aA1 TYR 164 HE2 -0.33 -0.00 -0.43 -0.04 6.85 6.04 2c1aA1 ARG 165 H -0.10 -0.00 0.03 -0.55 8.46 7.84 2c1aA1 ARG 165 HA -0.08 -0.02 0.19 -0.75 4.34 3.68 2c1aA1 ARG 165 HB2 -0.05 0.32 -0.47 -0.04 1.90 1.65 2c1aA1 ARG 165 HB3 -0.07 0.02 -0.03 -0.04 1.80 1.68 2c1aA1 ARG 165 HG2 -0.02 -0.12 -0.19 -0.04 1.67 1.30 2c1aA1 ARG 165 HG3 -0.03 -0.02 -0.67 -0.04 1.67 0.91 2c1aA1 ARG 165 HD2 0.07 -0.00 -0.13 -0.04 3.22 3.11 2c1aA1 ARG 165 HD3 0.17 -0.06 -0.18 -0.04 3.22 3.11 2c1aA1 ASP 166 H -0.74 0.05 -0.42 -0.55 8.40 6.74 2c1aA1 ASP 166 HA -0.01 0.11 0.20 -0.75 4.63 4.17 2c1aA1 ASP 166 HB2 -0.05 0.07 -0.25 -0.04 2.71 2.43 2c1aA1 ASP 166 HB3 -0.28 0.08 0.07 -0.04 2.70 2.52 2c1aA1 LEU 167 H 0.17 0.05 -0.04 -0.55 8.37 8.00 2c1aA1 LEU 167 HA 0.36 0.09 0.35 -0.75 4.35 4.39 2c1aA1 LEU 167 HB2 0.56 -0.06 0.04 -0.04 1.64 2.14 2c1aA1 LEU 167 HB3 0.33 0.01 0.01 -0.04 1.64 1.95 2c1aA1 LEU 167 HG 0.15 0.03 -0.26 -0.04 1.64 1.51 2c1aA1 LEU 167 HD13 0.06 0.00 -0.06 -0.04 0.93 0.89 2c1aA1 LEU 167 HD23 0.29 0.01 -0.27 -0.04 0.89 0.88 2c1aA1 LYS 168 H 0.02 0.28 0.17 -0.55 8.42 8.34 2c1aA1 LYS 168 HA -0.53 0.13 0.19 -0.75 4.32 3.35 2c1aA1 LYS 168 HB2 -0.28 -0.04 0.09 -0.04 1.87 1.60 2c1aA1 LYS 168 HB3 -0.78 0.24 0.16 -0.04 1.79 1.37 2c1aA1 LYS 168 HG2 -0.09 0.26 -0.36 -0.04 1.46 1.23 2c1aA1 LYS 168 HG3 -0.06 -0.25 -0.18 -0.04 1.46 0.93 2c1aA1 LYS 168 HD2 -0.06 -0.04 -0.08 -0.04 1.69 1.47 2c1aA1 LYS 168 HD3 -0.07 0.02 -0.14 -0.04 1.68 1.45 2c1aA1 LYS 168 HE2 -0.03 0.09 -0.12 -0.04 2.99 2.89 2c1aA1 LYS 168 HE3 -0.04 -0.05 -0.14 -0.04 2.99 2.71 2c1aA1 PRO 169 HA 0.09 0.12 0.39 -0.51 4.44 4.53 2c1aA1 PRO 169 HB2 0.31 0.01 -0.04 -0.04 2.28 2.52 2c1aA1 PRO 169 HB3 0.13 0.06 -0.11 -0.04 2.02 2.06 2c1aA1 PRO 169 HG2 0.18 0.15 -0.04 -0.04 2.03 2.28 2c1aA1 PRO 169 HG3 0.14 0.09 -0.03 -0.04 2.03 2.19 2c1aA1 PRO 169 HD2 0.11 0.12 0.13 -0.04 3.68 4.01 2c1aA1 PRO 169 HD3 0.08 0.17 0.10 -0.04 3.65 3.96 2c1aA1 GLU 170 H 0.06 0.16 -0.33 -0.55 8.60 7.94 2c1aA1 GLU 170 HA 0.07 0.01 0.43 -0.75 4.29 4.04 2c1aA1 GLU 170 HB2 -0.07 0.03 -0.07 -0.04 2.09 1.94 2c1aA1 GLU 170 HB3 -0.10 0.04 0.02 -0.04 1.99 1.91 2c1aA1 GLU 170 HG2 -0.44 0.05 0.00 -0.04 2.34 1.92 2c1aA1 GLU 170 HG3 -0.70 -0.03 0.00 -0.04 2.34 1.58 2c1aA1 ASN 171 H 0.05 0.46 -0.44 -0.55 8.53 8.05 2c1aA1 ASN 171 HA 0.09 0.13 0.72 -0.75 4.76 4.95 2c1aA1 ASN 171 HB2 0.11 0.03 0.09 -0.04 2.88 3.07 2c1aA1 ASN 171 HB3 0.18 0.10 0.14 -0.04 2.79 3.17 2c1aA1 ASN 171 HD21 -0.03 -0.10 -0.03 -0.04 7.03 6.82 2c1aA1 ASN 171 HD22 0.05 0.28 0.07 -0.04 7.74 8.09 2c1aA1 LEU 172 H 0.09 0.32 -0.26 -0.55 8.37 7.97 2c1aA1 LEU 172 HA 0.08 0.24 0.92 -0.75 4.35 4.83 2c1aA1 LEU 172 HB2 0.03 -0.06 0.18 -0.04 1.64 1.75 2c1aA1 LEU 172 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.62 2c1aA1 LEU 172 HG 0.05 0.11 -0.20 -0.04 1.64 1.56 2c1aA1 LEU 172 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 2c1aA1 LEU 172 HD23 0.02 0.05 -0.13 -0.04 0.89 0.79 2c1aA1 LEU 173 H 0.11 0.74 0.24 -0.55 8.37 8.91 2c1aA1 LEU 173 HA 0.12 0.21 0.81 -0.75 4.35 4.74 2c1aA1 LEU 173 HB2 0.13 -0.00 0.07 -0.04 1.64 1.79 2c1aA1 LEU 173 HB3 0.15 0.05 -0.05 -0.04 1.64 1.74 2c1aA1 LEU 173 HG 0.15 -0.07 -0.22 -0.04 1.64 1.46 2c1aA1 LEU 173 HD13 0.16 -0.02 -0.09 -0.04 0.93 0.94 2c1aA1 LEU 173 HD23 0.28 0.02 -0.23 -0.04 0.89 0.92 2c1aA1 ILE 174 H 0.13 0.64 0.08 -0.55 8.25 8.55 2c1aA1 ILE 174 HA 0.10 0.21 0.69 -0.75 4.18 4.42 2c1aA1 ILE 174 HB 0.15 0.03 -0.01 -0.04 1.89 2.02 2c1aA1 ILE 174 HG12 0.23 0.03 -0.26 -0.04 1.49 1.45 2c1aA1 ILE 174 HG13 0.24 0.00 -0.15 -0.04 1.21 1.26 2c1aA1 ILE 174 HG23 0.11 0.04 -0.18 -0.04 0.93 0.87 2c1aA1 ILE 174 HD13 -0.07 -0.01 -0.36 -0.04 0.88 0.39 2c1aA1 ASP 175 H 0.12 0.72 0.16 -0.55 8.40 8.86 2c1aA1 ASP 175 HA 0.05 0.06 0.44 -0.75 4.63 4.43 2c1aA1 ASP 175 HB2 0.05 -0.07 0.14 -0.04 2.71 2.79 2c1aA1 ASP 175 HB3 0.09 0.08 -0.05 -0.04 2.70 2.78 2c1aA1 GLN 176 H 0.01 0.16 0.16 -0.55 8.47 8.26 2c1aA1 GLN 176 HA -0.03 0.18 0.33 -0.75 4.36 4.08 2c1aA1 GLN 176 HB2 -0.08 -0.01 0.10 -0.04 2.15 2.12 2c1aA1 GLN 176 HB3 -0.17 0.05 0.08 -0.04 2.02 1.94 2c1aA1 GLN 176 HG2 -0.04 0.05 0.01 -0.04 2.40 2.38 2c1aA1 GLN 176 HG3 0.02 -0.06 0.06 -0.04 2.39 2.37 2c1aA1 GLN 176 HE21 0.04 0.01 0.05 -0.04 6.97 7.03 2c1aA1 GLN 176 HE22 0.03 -0.01 0.08 -0.04 7.69 7.75 2c1aA1 GLN 177 H 0.04 -0.01 -0.25 -0.55 8.47 7.70 2c1aA1 GLN 177 HA 0.01 0.24 0.86 -0.75 4.36 4.72 2c1aA1 GLN 177 HB2 0.11 -0.06 0.05 -0.04 2.15 2.20 2c1aA1 GLN 177 HB3 0.17 0.09 0.15 -0.04 2.02 2.39 2c1aA1 GLN 177 HG2 -0.02 0.06 0.00 -0.04 2.40 2.40 2c1aA1 GLN 177 HG3 -0.03 -0.09 -0.05 -0.04 2.39 2.18 2c1aA1 GLN 177 HE21 -0.09 0.05 0.02 -0.04 6.97 6.91 2c1aA1 GLN 177 HE22 -0.07 -0.06 0.00 -0.04 7.69 7.52 2c1aA1 GLY 178 H 0.04 0.57 -0.25 -0.55 8.43 8.25 2c1aA1 GLY 178 HA2 -0.01 0.08 0.34 -0.51 4.01 3.91 2c1aA1 GLY 178 HA3 -0.05 0.14 0.53 -0.51 4.01 4.12 2c1aA1 TYR 179 H 0.37 -0.07 -0.38 -0.55 8.29 7.66 2c1aA1 TYR 179 HA 0.21 0.18 0.78 -0.75 4.56 4.98 2c1aA1 TYR 179 HB2 0.13 -0.09 -0.04 -0.04 3.06 3.02 2c1aA1 TYR 179 HB3 0.15 0.08 -0.01 -0.04 2.98 3.16 2c1aA1 TYR 179 HD2 -0.02 -0.04 -0.13 -0.04 7.15 6.92 2c1aA1 TYR 179 HE2 0.06 0.05 0.04 -0.04 6.85 6.96 2c1aA1 ILE 180 H 0.03 0.10 0.13 -0.55 8.25 7.96 2c1aA1 ILE 180 HA 0.06 0.30 0.59 -0.75 4.18 4.38 2c1aA1 ILE 180 HB -0.11 -0.05 0.12 -0.04 1.89 1.81 2c1aA1 ILE 180 HG12 -0.14 0.02 -0.11 -0.04 1.49 1.22 2c1aA1 ILE 180 HG13 -0.12 0.01 -0.08 -0.04 1.21 0.98 2c1aA1 ILE 180 HG23 0.03 -0.01 -0.26 -0.04 0.93 0.65 2c1aA1 ILE 180 HD13 -0.12 -0.01 -0.01 -0.04 0.88 0.71 2c1aA1 GLN 181 H 0.11 0.75 0.29 -0.55 8.47 9.07 2c1aA1 GLN 181 HA 0.17 0.21 0.45 -0.75 4.36 4.44 2c1aA1 GLN 181 HB2 0.12 -0.10 0.04 -0.04 2.15 2.18 2c1aA1 GLN 181 HB3 0.12 -0.02 -0.16 -0.04 2.02 1.91 2c1aA1 GLN 181 HG2 0.14 0.04 -0.51 -0.04 2.40 2.03 2c1aA1 GLN 181 HG3 0.10 -0.09 -0.18 -0.04 2.39 2.18 2c1aA1 GLN 181 HE21 0.04 0.13 -0.02 -0.04 6.97 7.08 2c1aA1 GLN 181 HE22 0.15 0.14 0.01 -0.04 7.69 7.94 2c1aA1 VAL 182 H 0.17 0.76 0.21 -0.55 8.24 8.83 2c1aA1 VAL 182 HA 0.10 0.16 0.75 -0.75 4.13 4.39 2c1aA1 VAL 182 HB 0.17 -0.04 0.19 -0.04 2.12 2.39 2c1aA1 VAL 182 HG13 -0.19 0.00 -0.09 -0.04 0.97 0.65 2c1aA1 VAL 182 HG23 0.00 0.02 -0.00 -0.04 0.95 0.93 2c1aA1 THR 183 H 0.18 0.61 0.31 -0.55 8.28 8.84 2c1aA1 THR 183 HA 0.31 0.17 0.75 -0.75 4.39 4.86 2c1aA1 THR 183 HB 0.16 0.04 -0.12 -0.04 4.32 4.36 2c1aA1 THR 183 HG23 0.14 0.03 -0.10 -0.04 1.22 1.24 2c1aA1 ASP 184 H 0.23 0.10 0.08 -0.55 8.40 8.27 2c1aA1 ASP 184 HA 0.12 -0.03 0.32 -0.75 4.63 4.29 2c1aA1 ASP 184 HB2 0.12 0.19 -0.26 -0.04 2.71 2.73 2c1aA1 ASP 184 HB3 -0.02 -0.02 0.15 -0.04 2.70 2.77 2c1aA1 PHE 185 H 0.44 0.10 -0.01 -0.55 8.34 8.31 2c1aA1 PHE 185 HA 0.15 0.20 0.55 -0.75 4.62 4.77 2c1aA1 PHE 185 HB2 0.14 -0.02 0.05 -0.04 3.15 3.28 2c1aA1 PHE 185 HB3 0.15 0.07 0.16 -0.04 3.06 3.40 2c1aA1 PHE 185 HD2 0.21 -0.09 -0.27 -0.04 7.28 7.09 2c1aA1 PHE 185 HE2 0.14 0.04 -0.21 -0.04 7.38 7.31 2c1aA1 PHE 185 HZ 0.09 -0.01 -0.14 -0.04 7.32 7.22 2c1aA1 GLY 186 H -0.05 0.12 -0.62 -0.55 8.43 7.34 2c1aA1 GLY 186 HA2 0.07 0.06 0.09 -0.51 4.01 3.71 2c1aA1 GLY 186 HA3 -0.17 -0.02 0.19 -0.51 4.01 3.50 2c1aA1 PHE 187 H -0.19 0.09 -0.35 -0.55 8.34 7.34 2c1aA1 PHE 187 HA -0.30 0.16 0.76 -0.75 4.62 4.48 2c1aA1 PHE 187 HB2 -0.23 0.07 -0.14 -0.04 3.15 2.80 2c1aA1 PHE 187 HB3 -0.20 -0.01 -0.00 -0.04 3.06 2.80 2c1aA1 PHE 187 HD2 -0.34 0.12 -0.10 -0.04 7.28 6.92 2c1aA1 PHE 187 HE2 0.00 0.04 -0.01 -0.04 7.38 7.37 2c1aA1 PHE 187 HZ 0.03 -0.00 0.01 -0.04 7.32 7.32 2c1aA1 ALA 188 H 0.06 0.25 -0.28 -0.55 8.40 7.89 2c1aA1 ALA 188 HA 0.02 0.29 0.59 -0.75 4.34 4.48 2c1aA1 ALA 188 HB3 0.17 -0.02 0.04 -0.04 1.41 1.55 2c1aA1 LYS 189 H 0.08 0.43 0.27 -0.55 8.42 8.65 2c1aA1 LYS 189 HA 0.19 0.08 0.74 -0.75 4.32 4.57 2c1aA1 LYS 189 HB2 0.13 0.12 -0.37 -0.04 1.87 1.71 2c1aA1 LYS 189 HB3 0.05 -0.08 -0.05 -0.04 1.79 1.67 2c1aA1 LYS 189 HG2 0.08 0.07 -0.37 -0.04 1.46 1.20 2c1aA1 LYS 189 HG3 0.16 -0.01 -0.04 -0.04 1.46 1.53 2c1aA1 LYS 189 HD2 0.15 -0.01 -0.11 -0.04 1.69 1.69 2c1aA1 LYS 189 HD3 0.03 -0.05 -0.14 -0.04 1.68 1.48 2c1aA1 LYS 189 HE2 0.04 -0.01 -0.09 -0.04 2.99 2.89 2c1aA1 LYS 189 HE3 0.10 0.08 -0.08 -0.04 2.99 3.05 2c1aA1 ARG 190 H 0.18 0.15 0.08 -0.55 8.46 8.31 2c1aA1 ARG 190 HA -0.10 0.31 0.84 -0.75 4.34 4.64 2c1aA1 ARG 190 HB2 -0.36 -0.03 0.03 -0.04 1.90 1.50 2c1aA1 ARG 190 HB3 -0.08 -0.05 0.12 -0.04 1.80 1.74 2c1aA1 ARG 190 HG2 -0.26 -0.08 -0.15 -0.04 1.67 1.14 2c1aA1 ARG 190 HG3 -0.32 0.15 -0.10 -0.04 1.67 1.36 2c1aA1 ARG 190 HD2 -0.97 -0.02 -0.05 -0.04 3.22 2.15 2c1aA1 ARG 190 HD3 -1.56 -0.07 -0.05 -0.04 3.22 1.51 2c1aA1 VAL 191 H -0.08 0.78 0.22 -0.55 8.24 8.61 2c1aA1 VAL 191 HA -0.02 0.06 0.77 -0.75 4.13 4.19 2c1aA1 VAL 191 HB -0.02 -0.01 -0.38 -0.04 2.12 1.68 2c1aA1 VAL 191 HG13 -0.11 -0.00 -0.14 -0.04 0.97 0.68 2c1aA1 VAL 191 HG23 -0.10 0.00 -0.37 -0.04 0.95 0.44 2c1aA1 LYS 192 H -0.04 0.16 0.11 -0.55 8.42 8.10 2c1aA1 LYS 192 HA -0.08 0.10 0.81 -0.75 4.32 4.40 2c1aA1 LYS 192 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.94 2c1aA1 LYS 192 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 2c1aA1 LYS 192 HG2 -0.06 0.03 0.04 -0.04 1.46 1.43 2c1aA1 LYS 192 HG3 -0.06 0.02 -0.10 -0.04 1.46 1.28 2c1aA1 LYS 192 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 2c1aA1 LYS 192 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 2c1aA1 LYS 192 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.88 2c1aA1 LYS 192 HE3 -0.06 0.06 -0.06 -0.04 2.99 2.89 2c1aA1 GLY 193 H -0.09 0.08 0.10 -0.55 8.43 7.98 2c1aA1 GLY 193 HA2 -0.10 -0.04 0.31 -0.51 4.01 3.68 2c1aA1 GLY 193 HA3 -0.08 0.12 0.71 -0.51 4.01 4.24 2c1aA1 ARG 194 H -0.21 0.10 0.15 -0.55 8.46 7.94 2c1aA1 ARG 194 HA -0.44 0.18 0.23 -0.75 4.34 3.56 2c1aA1 ARG 194 HB2 -0.62 -0.02 0.03 -0.04 1.90 1.25 2c1aA1 ARG 194 HB3 -0.90 0.01 -0.03 -0.04 1.80 0.84 2c1aA1 ARG 194 HG2 -0.24 -0.02 -0.20 -0.04 1.67 1.17 2c1aA1 ARG 194 HG3 -0.17 -0.05 -0.00 -0.04 1.67 1.41 2c1aA1 ARG 194 HD2 -0.23 -0.01 -0.07 -0.04 3.22 2.87 2c1aA1 ARG 194 HD3 -0.14 0.03 -0.14 -0.04 3.22 2.93 2c1aA1 THR 195 H -0.91 0.62 0.38 -0.55 8.28 7.82 2c1aA1 THR 195 HA -0.87 0.14 0.58 -0.75 4.39 3.49 2c1aA1 THR 195 HB -0.33 0.09 -0.18 -0.04 4.32 3.85 2c1aA1 THR 195 HG23 -0.63 0.02 -0.17 -0.04 1.22 0.40 2c1aA1 TRP 196 H 0.08 0.14 0.06 -0.55 7.97 7.70 2c1aA1 TRP 196 HA -0.14 0.31 0.81 -0.75 4.62 4.85 2c1aA1 TRP 196 HB2 -0.06 -0.01 0.03 -0.04 3.23 3.15 2c1aA1 TRP 196 HB3 -0.03 0.09 0.01 -0.04 3.23 3.26 2c1aA1 TRP 196 HD1 -0.03 0.14 -0.28 -0.04 7.22 7.00 2c1aA1 TRP 196 HE1 -0.04 -0.05 -0.04 -0.04 10.20 10.02 2c1aA1 TRP 196 HE3 -0.08 -0.00 -0.00 -0.04 7.59 7.46 2c1aA1 TRP 196 HZ2 -0.05 -0.03 -0.05 -0.04 7.44 7.27 2c1aA1 TRP 196 HZ3 -0.06 0.04 0.01 -0.04 7.13 7.08 2c1aA1 TRP 196 HH2 -0.05 -0.01 -0.03 -0.04 7.19 7.06 2c1aA1 LEU 198 HA -0.05 -0.07 0.09 -0.75 4.35 3.57 2c1aA1 LEU 198 HB2 -0.01 0.07 0.24 -0.04 1.64 1.91 2c1aA1 LEU 198 HB3 -0.02 -0.06 0.20 -0.04 1.64 1.72 2c1aA1 LEU 198 HG -0.09 0.07 -0.00 -0.04 1.64 1.58 2c1aA1 LEU 198 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 2c1aA1 LEU 198 HD23 -0.15 -0.02 -0.24 -0.04 0.89 0.44 2c1aA1 CYS 199 H -0.18 0.25 0.11 -0.55 8.50 8.13 2c1aA1 CYS 199 HA -0.35 0.06 0.40 -0.75 4.58 3.93 2c1aA1 CYS 199 HB2 -2.09 -0.08 0.10 -0.04 2.97 0.86 2c1aA1 CYS 199 HB3 -0.60 0.16 -0.00 -0.04 2.97 2.49 2c1aA1 GLY 200 H -0.29 0.25 0.17 -0.55 8.43 8.01 2c1aA1 GLY 200 HA2 0.07 0.22 0.35 -0.51 4.01 4.14 2c1aA1 GLY 200 HA3 -0.03 0.11 0.74 -0.51 4.01 4.32 2c1aA1 THR 201 H 0.13 0.23 0.04 -0.55 8.28 8.13 2c1aA1 THR 201 HA 0.13 0.22 0.76 -0.75 4.39 4.75 2c1aA1 THR 201 HB 0.16 -0.02 0.02 -0.04 4.32 4.44 2c1aA1 THR 201 HG23 0.13 -0.02 -0.03 -0.04 1.22 1.25 2c1aA1 PRO 202 HA 0.38 0.09 0.14 -0.51 4.44 4.54 2c1aA1 PRO 202 HB2 0.08 0.01 0.10 -0.04 2.28 2.43 2c1aA1 PRO 202 HB3 -0.04 0.04 0.06 -0.04 2.02 2.05 2c1aA1 PRO 202 HG2 0.07 0.04 0.08 -0.04 2.03 2.18 2c1aA1 PRO 202 HG3 0.20 0.07 0.05 -0.04 2.03 2.31 2c1aA1 PRO 202 HD2 0.13 0.10 0.15 -0.04 3.68 4.02 2c1aA1 PRO 202 HD3 0.13 0.20 0.18 -0.04 3.65 4.12 2c1aA1 GLU 203 H 0.23 0.07 -0.16 -0.55 8.60 8.20 2c1aA1 GLU 203 HA 0.19 0.14 0.30 -0.75 4.29 4.17 2c1aA1 GLU 203 HB2 0.37 -0.08 0.02 -0.04 2.09 2.36 2c1aA1 GLU 203 HB3 0.07 0.02 -0.01 -0.04 1.99 2.03 2c1aA1 GLU 203 HG2 0.19 0.01 0.05 -0.04 2.34 2.55 2c1aA1 GLU 203 HG3 0.18 0.20 0.13 -0.04 2.34 2.81 2c1aA1 TYR 204 H 0.41 0.38 -0.29 -0.55 8.29 8.25 2c1aA1 TYR 204 HA 0.32 0.15 0.67 -0.75 4.56 4.94 2c1aA1 TYR 204 HB2 0.15 -0.04 0.05 -0.04 3.06 3.19 2c1aA1 TYR 204 HB3 0.20 -0.08 0.10 -0.04 2.98 3.15 2c1aA1 TYR 204 HD2 0.18 -0.09 -0.05 -0.04 7.15 7.14 2c1aA1 TYR 204 HE2 0.15 -0.05 -0.12 -0.04 6.85 6.79 2c1aA1 LEU 205 H 0.21 0.40 -0.20 -0.55 8.37 8.23 2c1aA1 LEU 205 HA -0.03 -0.05 0.42 -0.75 4.35 3.94 2c1aA1 LEU 205 HB2 -0.01 0.08 0.01 -0.04 1.64 1.68 2c1aA1 LEU 205 HB3 -0.20 -0.00 -0.08 -0.04 1.64 1.32 2c1aA1 LEU 205 HG 0.12 0.06 -0.31 -0.04 1.64 1.48 2c1aA1 LEU 205 HD13 -0.12 -0.01 -0.22 -0.04 0.93 0.54 2c1aA1 LEU 205 HD23 -0.06 -0.04 -0.26 -0.04 0.89 0.49 2c1aA1 ALA 206 H -0.30 0.06 0.20 -0.55 8.40 7.81 2c1aA1 ALA 206 HA -2.12 0.22 0.56 -0.75 4.34 2.25 2c1aA1 ALA 206 HB3 -0.51 -0.01 0.15 -0.04 1.41 1.00 2c1aA1 PRO 207 HA -0.37 0.11 0.34 -0.51 4.44 4.00 2c1aA1 PRO 207 HB2 -0.30 0.01 0.00 -0.04 2.28 1.95 2c1aA1 PRO 207 HB3 -0.27 0.09 0.05 -0.04 2.02 1.85 2c1aA1 PRO 207 HG2 -0.50 0.01 0.08 -0.04 2.03 1.58 2c1aA1 PRO 207 HG3 -0.61 0.26 0.03 -0.04 2.03 1.68 2c1aA1 PRO 207 HD2 -1.24 0.05 0.17 -0.04 3.68 2.62 2c1aA1 PRO 207 HD3 -2.85 0.24 0.17 -0.04 3.65 1.16 2c1aA1 GLU 208 H -0.35 0.11 -0.24 -0.55 8.60 7.58 2c1aA1 GLU 208 HA -0.14 0.11 0.36 -0.75 4.29 3.88 2c1aA1 GLU 208 HB2 -0.06 0.09 -0.03 -0.04 2.09 2.04 2c1aA1 GLU 208 HB3 -0.12 0.03 0.05 -0.04 1.99 1.91 2c1aA1 GLU 208 HG2 -0.23 -0.01 -0.15 -0.04 2.34 1.91 2c1aA1 GLU 208 HG3 -0.05 -0.00 -0.07 -0.04 2.34 2.18 2c1aA1 ILE 209 H -0.37 0.12 -0.35 -0.55 8.25 7.11 2c1aA1 ILE 209 HA -0.24 0.19 0.53 -0.75 4.18 3.90 2c1aA1 ILE 209 HB -0.37 0.08 0.04 -0.04 1.89 1.60 2c1aA1 ILE 209 HG12 -1.51 0.07 -0.03 -0.04 1.49 -0.02 2c1aA1 ILE 209 HG13 -0.71 -0.15 -0.00 -0.04 1.21 0.31 2c1aA1 ILE 209 HG23 -0.28 0.04 -0.17 -0.04 0.93 0.49 2c1aA1 ILE 209 HD13 -0.45 -0.02 0.06 -0.04 0.88 0.43 2c1aA1 ILE 210 H -0.30 0.35 -0.18 -0.55 8.25 7.56 2c1aA1 ILE 210 HA -0.33 0.03 0.39 -0.75 4.18 3.51 2c1aA1 ILE 210 HB -0.25 0.11 0.07 -0.04 1.89 1.78 2c1aA1 ILE 210 HG12 -0.79 -0.07 -0.03 -0.04 1.49 0.56 2c1aA1 ILE 210 HG13 -0.36 -0.04 -0.09 -0.04 1.21 0.68 2c1aA1 ILE 210 HG23 -0.21 -0.01 -0.16 -0.04 0.93 0.50 2c1aA1 ILE 210 HD13 -0.12 0.02 -0.13 -0.04 0.88 0.61 2c1aA1 LEU 211 H -0.16 0.33 -0.40 -0.55 8.37 7.60 2c1aA1 LEU 211 HA -0.08 0.11 0.57 -0.75 4.35 4.20 2c1aA1 LEU 211 HB2 -0.09 -0.02 0.04 -0.04 1.64 1.53 2c1aA1 LEU 211 HB3 -0.05 -0.05 0.13 -0.04 1.64 1.63 2c1aA1 LEU 211 HG -0.13 0.15 -0.02 -0.04 1.64 1.59 2c1aA1 LEU 211 HD13 -0.08 -0.03 -0.05 -0.04 0.93 0.73 2c1aA1 LEU 211 HD23 -0.07 0.00 -0.09 -0.04 0.89 0.69 2c1aA1 SER 212 H -0.07 0.36 -0.62 -0.55 8.46 7.58 2c1aA1 SER 212 HA 0.04 0.15 0.31 -0.75 4.49 4.24 2c1aA1 SER 212 HB2 0.01 0.05 -0.22 -0.04 3.95 3.74 2c1aA1 SER 212 HB3 0.04 -0.06 0.19 -0.04 3.93 4.05 2c1aA1 LYS 213 H 0.01 0.33 -0.23 -0.55 8.42 7.98 2c1aA1 LYS 213 HA 0.11 0.04 0.74 -0.75 4.32 4.45 2c1aA1 LYS 213 HB2 0.02 -0.00 0.04 -0.04 1.87 1.89 2c1aA1 LYS 213 HB3 -0.01 -0.00 0.06 -0.04 1.79 1.80 2c1aA1 LYS 213 HG2 -0.01 0.11 -0.05 -0.04 1.46 1.47 2c1aA1 LYS 213 HG3 0.02 -0.11 0.16 -0.04 1.46 1.48 2c1aA1 LYS 213 HD2 0.01 -0.05 0.05 -0.04 1.69 1.66 2c1aA1 LYS 213 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.66 2c1aA1 LYS 213 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.91 2c1aA1 LYS 213 HE3 -0.02 0.04 0.03 -0.04 2.99 3.00 2c1aA1 GLY 214 H 0.13 0.04 0.12 -0.55 8.43 8.17 2c1aA1 GLY 214 HA2 -0.83 0.26 0.70 -0.51 4.01 3.63 2c1aA1 GLY 214 HA3 -0.51 -0.07 0.28 -0.51 4.01 3.20 2c1aA1 TYR 215 H -0.86 0.69 0.36 -0.55 8.29 7.92 2c1aA1 TYR 215 HA -0.19 0.11 0.76 -0.75 4.56 4.50 2c1aA1 TYR 215 HB2 -0.15 -0.16 0.09 -0.04 3.06 2.79 2c1aA1 TYR 215 HB3 -0.17 0.07 -0.30 -0.04 2.98 2.55 2c1aA1 TYR 215 HD2 -0.16 0.17 -0.17 -0.04 7.15 6.95 2c1aA1 TYR 215 HE2 -0.11 0.06 -0.14 -0.04 6.85 6.61 2c1aA1 ASN 216 H 0.05 0.08 0.13 -0.55 8.53 8.24 2c1aA1 ASN 216 HA -0.17 0.32 0.71 -0.75 4.76 4.86 2c1aA1 ASN 216 HB2 -0.12 0.04 0.15 -0.04 2.88 2.91 2c1aA1 ASN 216 HB3 -0.15 0.10 -0.25 -0.04 2.79 2.45 2c1aA1 ASN 216 HD21 -0.02 0.06 -0.02 -0.04 7.03 7.01 2c1aA1 ASN 216 HD22 -0.06 0.06 -0.05 -0.04 7.74 7.64 2c1aA1 LYS 217 H -0.15 0.29 0.15 -0.55 8.42 8.16 2c1aA1 LYS 217 HA -0.25 0.03 0.26 -0.75 4.32 3.60 2c1aA1 LYS 217 HB2 -0.33 0.05 0.11 -0.04 1.87 1.67 2c1aA1 LYS 217 HB3 -1.23 -0.01 0.13 -0.04 1.79 0.65 2c1aA1 LYS 217 HG2 -0.46 0.01 0.03 -0.04 1.46 1.00 2c1aA1 LYS 217 HG3 -0.26 -0.02 0.05 -0.04 1.46 1.19 2c1aA1 LYS 217 HD2 -0.24 -0.03 0.06 -0.04 1.69 1.43 2c1aA1 LYS 217 HD3 -0.46 -0.03 0.09 -0.04 1.68 1.24 2c1aA1 LYS 217 HE2 -0.13 0.07 0.02 -0.04 2.99 2.91 2c1aA1 LYS 217 HE3 -0.14 0.03 -0.64 -0.04 2.99 2.20 2c1aA1 ALA 218 H 0.02 0.07 -0.51 -0.55 8.40 7.43 2c1aA1 ALA 218 HA 0.39 0.09 0.41 -0.75 4.34 4.48 2c1aA1 ALA 218 HB3 0.14 0.04 0.04 -0.04 1.41 1.59 2c1aA1 VAL 219 H 0.01 0.49 -0.14 -0.55 8.24 8.05 2c1aA1 VAL 219 HA 0.05 0.09 0.63 -0.75 4.13 4.15 2c1aA1 VAL 219 HB -0.18 -0.02 0.10 -0.04 2.12 1.98 2c1aA1 VAL 219 HG13 -0.30 0.02 0.05 -0.04 0.97 0.69 2c1aA1 VAL 219 HG23 -0.09 0.06 -0.08 -0.04 0.95 0.79 2c1aA1 ASP 220 H -0.14 0.38 -0.13 -0.55 8.40 7.96 2c1aA1 ASP 220 HA -0.05 0.02 0.61 -0.75 4.63 4.45 2c1aA1 ASP 220 HB2 -0.64 0.27 0.18 -0.04 2.71 2.48 2c1aA1 ASP 220 HB3 -1.63 0.00 0.00 -0.04 2.70 1.03 2c1aA1 TRP 221 H 0.08 0.26 -0.15 -0.55 7.97 7.61 2c1aA1 TRP 221 HA 0.33 0.00 0.58 -0.75 4.62 4.78 2c1aA1 TRP 221 HB2 0.19 0.11 0.18 -0.04 3.23 3.67 2c1aA1 TRP 221 HB3 0.22 0.13 0.08 -0.04 3.23 3.62 2c1aA1 TRP 221 HD1 0.09 -0.03 -0.16 -0.04 7.22 7.08 2c1aA1 TRP 221 HE1 0.21 0.06 -0.07 -0.04 10.20 10.37 2c1aA1 TRP 221 HE3 0.31 -0.01 0.01 -0.04 7.59 7.87 2c1aA1 TRP 221 HZ2 0.19 0.03 -0.09 -0.04 7.44 7.53 2c1aA1 TRP 221 HZ3 0.20 -0.03 -0.02 -0.04 7.13 7.24 2c1aA1 TRP 221 HH2 0.11 0.14 0.08 -0.04 7.19 7.48 2c1aA1 TRP 222 H 0.50 0.43 -0.05 -0.55 7.97 8.31 2c1aA1 TRP 222 HA 0.20 0.22 0.51 -0.75 4.62 4.79 2c1aA1 TRP 222 HB2 0.11 0.06 0.16 -0.04 3.23 3.52 2c1aA1 TRP 222 HB3 0.09 0.04 0.19 -0.04 3.23 3.50 2c1aA1 TRP 222 HD1 0.10 0.13 -0.49 -0.04 7.22 6.92 2c1aA1 TRP 222 HE1 0.07 0.13 -0.32 -0.04 10.20 10.04 2c1aA1 TRP 222 HE3 0.08 0.14 -0.03 -0.04 7.59 7.73 2c1aA1 TRP 222 HZ2 -0.16 0.06 -0.03 -0.04 7.44 7.27 2c1aA1 TRP 222 HZ3 0.04 -0.08 -0.84 -0.04 7.13 6.22 2c1aA1 TRP 222 HH2 -0.02 0.11 -0.07 -0.04 7.19 7.16 2c1aA1 ALA 223 H 0.42 0.33 -0.30 -0.55 8.40 8.30 2c1aA1 ALA 223 HA 0.45 0.11 0.44 -0.75 4.34 4.59 2c1aA1 ALA 223 HB3 0.39 0.03 0.14 -0.04 1.41 1.93 2c1aA1 LEU 224 H 0.42 0.57 -0.13 -0.55 8.37 8.68 2c1aA1 LEU 224 HA 0.29 -0.05 0.52 -0.75 4.35 4.35 2c1aA1 LEU 224 HB2 0.44 -0.01 0.09 -0.04 1.64 2.12 2c1aA1 LEU 224 HB3 0.54 0.22 0.14 -0.04 1.64 2.49 2c1aA1 LEU 224 HG 0.31 -0.01 -0.29 -0.04 1.64 1.61 2c1aA1 LEU 224 HD13 0.23 -0.03 -0.01 -0.04 0.93 1.08 2c1aA1 LEU 224 HD23 0.62 0.00 -0.07 -0.04 0.89 1.40 2c1aA1 GLY 225 H 0.16 0.48 -0.30 -0.55 8.43 8.23 2c1aA1 GLY 225 HA2 0.00 -0.07 0.36 -0.51 4.01 3.80 2c1aA1 GLY 225 HA3 -0.12 0.09 0.24 -0.51 4.01 3.72 2c1aA1 VAL 226 H -0.11 0.50 -0.14 -0.55 8.24 7.94 2c1aA1 VAL 226 HA -0.19 0.01 0.50 -0.75 4.13 3.70 2c1aA1 VAL 226 HB -0.24 0.09 0.14 -0.04 2.12 2.07 2c1aA1 VAL 226 HG13 -0.81 -0.02 -0.11 -0.04 0.97 -0.00 2c1aA1 VAL 226 HG23 -0.12 0.07 0.05 -0.04 0.95 0.91 2c1aA1 LEU 227 H 0.28 0.65 -0.11 -0.55 8.37 8.64 2c1aA1 LEU 227 HA 0.37 -0.02 0.36 -0.75 4.35 4.30 2c1aA1 LEU 227 HB2 0.40 0.01 -0.01 -0.04 1.64 2.00 2c1aA1 LEU 227 HB3 0.25 0.11 0.12 -0.04 1.64 2.07 2c1aA1 LEU 227 HG 0.20 -0.01 -0.29 -0.04 1.64 1.50 2c1aA1 LEU 227 HD13 0.18 -0.03 -0.13 -0.04 0.93 0.91 2c1aA1 LEU 227 HD23 0.14 -0.01 -0.14 -0.04 0.89 0.83 2c1aA1 ILE 228 H 0.13 0.73 -0.07 -0.55 8.25 8.48 2c1aA1 ILE 228 HA 0.09 -0.02 0.39 -0.75 4.18 3.89 2c1aA1 ILE 228 HB -0.07 0.11 0.07 -0.04 1.89 1.96 2c1aA1 ILE 228 HG12 0.18 -0.06 -0.05 -0.04 1.49 1.52 2c1aA1 ILE 228 HG13 0.16 0.12 0.02 -0.04 1.21 1.47 2c1aA1 ILE 228 HG23 -0.48 -0.03 -0.16 -0.04 0.93 0.23 2c1aA1 ILE 228 HD13 0.14 -0.02 -0.13 -0.04 0.88 0.82 2c1aA1 TYR 229 H 0.11 0.60 -0.16 -0.55 8.29 8.30 2c1aA1 TYR 229 HA 0.07 -0.06 0.40 -0.75 4.56 4.21 2c1aA1 TYR 229 HB2 -0.01 0.04 0.14 -0.04 3.06 3.20 2c1aA1 TYR 229 HB3 -0.06 0.13 0.23 -0.04 2.98 3.23 2c1aA1 TYR 229 HD2 0.12 0.05 -0.20 -0.04 7.15 7.08 2c1aA1 TYR 229 HE2 -0.15 0.08 -0.23 -0.04 6.85 6.50 2c1aA1 GLU 230 H 0.20 0.67 -0.06 -0.55 8.60 8.86 2c1aA1 GLU 230 HA 0.13 0.29 0.20 -0.75 4.29 4.15 2c1aA1 GLU 230 HB2 0.15 0.03 -0.00 -0.04 2.09 2.23 2c1aA1 GLU 230 HB3 0.17 -0.01 -0.00 -0.04 1.99 2.11 2c1aA1 GLU 230 HG2 0.03 0.03 -0.35 -0.04 2.34 2.00 2c1aA1 GLU 230 HG3 0.09 -0.07 -0.48 -0.04 2.34 1.84 2c1aA1 MET 231 H 0.07 0.70 -0.13 -0.55 8.47 8.57 2c1aA1 MET 231 HA -0.22 0.01 0.42 -0.75 4.52 3.98 2c1aA1 MET 231 HB2 0.13 0.12 0.17 -0.04 2.15 2.53 2c1aA1 MET 231 HB3 0.29 -0.11 -0.01 -0.04 2.03 2.16 2c1aA1 MET 231 HG2 0.14 -0.06 -0.03 -0.04 2.63 2.64 2c1aA1 MET 231 HG3 0.17 0.18 -0.01 -0.04 2.56 2.85 2c1aA1 MET 231 HE3 0.27 -0.02 -0.14 -0.04 2.10 2.17 2c1aA1 ALA 232 H -0.06 0.51 -0.17 -0.55 8.40 8.13 2c1aA1 ALA 232 HA -0.03 0.24 0.40 -0.75 4.34 4.20 2c1aA1 ALA 232 HB3 -0.39 -0.05 0.06 -0.04 1.41 0.99 2c1aA1 ALA 233 H -0.06 0.70 0.06 -0.55 8.40 8.55 2c1aA1 ALA 233 HA 0.11 0.01 0.70 -0.75 4.34 4.41 2c1aA1 ALA 233 HB3 -0.75 0.01 0.11 -0.04 1.41 0.75 2c1aA1 GLY 234 H -0.17 0.47 -0.08 -0.55 8.43 8.10 2c1aA1 GLY 234 HA2 -0.19 0.07 0.48 -0.51 4.01 3.86 2c1aA1 GLY 234 HA3 -0.12 0.16 0.79 -0.51 4.01 4.33 2c1aA1 TYR 235 H -0.54 0.16 -0.20 -0.55 8.29 7.16 2c1aA1 TYR 235 HA -0.05 0.10 0.49 -0.75 4.56 4.34 2c1aA1 TYR 235 HB2 -0.23 0.01 0.05 -0.04 3.06 2.85 2c1aA1 TYR 235 HB3 -0.17 0.05 -0.02 -0.04 2.98 2.79 2c1aA1 TYR 235 HD2 0.13 0.18 -0.31 -0.04 7.15 7.11 2c1aA1 TYR 235 HE2 0.10 0.00 -0.07 -0.04 6.85 6.84 2c1aA1 PRO 236 HA 0.11 0.13 0.54 -0.51 4.44 4.71 2c1aA1 PRO 236 HB2 0.08 0.04 -0.15 -0.04 2.28 2.21 2c1aA1 PRO 236 HB3 0.03 0.01 0.05 -0.04 2.02 2.06 2c1aA1 PRO 236 HG2 0.19 0.04 -0.03 -0.04 2.03 2.18 2c1aA1 PRO 236 HG3 0.16 -0.01 0.01 -0.04 2.03 2.15 2c1aA1 PRO 236 HD2 0.03 0.09 0.11 -0.04 3.68 3.87 2c1aA1 PRO 236 HD3 0.09 0.15 0.11 -0.04 3.65 3.96 2c1aA1 PRO 237 HA -1.26 0.11 0.36 -0.51 4.44 3.14 2c1aA1 PRO 237 HB2 -1.88 0.06 0.00 -0.04 2.28 0.42 2c1aA1 PRO 237 HB3 -1.70 -0.01 0.09 -0.04 2.02 0.37 2c1aA1 PRO 237 HG2 -0.64 0.11 0.10 -0.04 2.03 1.56 2c1aA1 PRO 237 HG3 -0.58 0.01 0.09 -0.04 2.03 1.51 2c1aA1 PRO 237 HD2 -0.27 0.09 0.22 -0.04 3.68 3.69 2c1aA1 PRO 237 HD3 -0.38 0.14 0.23 -0.04 3.65 3.60 2c1aA1 PHE 238 H -0.20 0.14 -0.30 -0.55 8.34 7.43 2c1aA1 PHE 238 HA -0.12 0.19 0.91 -0.75 4.62 4.84 2c1aA1 PHE 238 HB2 0.02 0.01 0.12 -0.04 3.15 3.25 2c1aA1 PHE 238 HB3 -0.02 0.00 0.00 -0.04 3.06 3.00 2c1aA1 PHE 238 HD2 -0.02 0.06 -0.07 -0.04 7.28 7.22 2c1aA1 PHE 238 HE2 -0.05 0.16 -0.02 -0.04 7.38 7.43 2c1aA1 PHE 238 HZ -0.06 -0.01 -0.07 -0.04 7.32 7.14 2c1aA1 PHE 239 H -0.21 0.30 0.06 -0.55 8.34 7.94 2c1aA1 PHE 239 HA 0.05 0.08 0.58 -0.75 4.62 4.57 2c1aA1 PHE 239 HB2 0.03 -0.01 0.08 -0.04 3.15 3.22 2c1aA1 PHE 239 HB3 0.05 0.05 -0.16 -0.04 3.06 2.95 2c1aA1 PHE 239 HD2 0.01 0.12 -0.26 -0.04 7.28 7.11 2c1aA1 PHE 239 HE2 -0.21 -0.00 -0.09 -0.04 7.38 7.04 2c1aA1 PHE 239 HZ -0.22 -0.02 -0.05 -0.04 7.32 6.99 2c1aA1 ALA 240 H 0.18 0.37 0.14 -0.55 8.40 8.54 2c1aA1 ALA 240 HA 0.06 0.14 0.35 -0.75 4.34 4.13 2c1aA1 ALA 240 HB3 -0.03 0.02 -0.07 -0.04 1.41 1.29 2c1aA1 ASP 241 H 0.02 0.13 0.14 -0.55 8.40 8.15 2c1aA1 ASP 241 HA 0.05 0.17 0.50 -0.75 4.63 4.60 2c1aA1 ASP 241 HB2 0.01 -0.04 0.13 -0.04 2.71 2.77 2c1aA1 ASP 241 HB3 0.02 0.03 0.04 -0.04 2.70 2.74 2c1aA1 GLN 242 H -0.01 0.04 -0.06 -0.55 8.47 7.88 2c1aA1 GLN 242 HA -0.02 0.32 0.87 -0.75 4.36 4.77 2c1aA1 GLN 242 HB2 -0.03 -0.10 0.07 -0.04 2.15 2.05 2c1aA1 GLN 242 HB3 -0.03 -0.00 0.05 -0.04 2.02 2.00 2c1aA1 GLN 242 HG2 -0.00 -0.07 -0.21 -0.04 2.40 2.07 2c1aA1 GLN 242 HG3 -0.01 0.03 -0.03 -0.04 2.39 2.34 2c1aA1 GLN 242 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 2c1aA1 GLN 242 HE22 0.01 -0.06 -0.10 -0.04 7.69 7.50 2c1aA1 PRO 243 HA -0.35 0.08 0.41 -0.51 4.44 4.06 2c1aA1 PRO 243 HB2 -0.15 0.04 0.06 -0.04 2.28 2.19 2c1aA1 PRO 243 HB3 -0.26 0.07 0.08 -0.04 2.02 1.86 2c1aA1 PRO 243 HG2 -0.01 0.09 0.10 -0.04 2.03 2.17 2c1aA1 PRO 243 HG3 -0.04 0.06 0.09 -0.04 2.03 2.11 2c1aA1 PRO 243 HD2 -0.04 0.10 0.22 -0.04 3.68 3.92 2c1aA1 PRO 243 HD3 -0.03 0.25 0.21 -0.04 3.65 4.05 2c1aA1 ILE 244 H -0.14 0.12 -0.22 -0.55 8.25 7.46 2c1aA1 ILE 244 HA -0.05 0.13 0.31 -0.75 4.18 3.81 2c1aA1 ILE 244 HB 0.01 0.04 0.07 -0.04 1.89 1.98 2c1aA1 ILE 244 HG12 0.02 0.03 -0.03 -0.04 1.49 1.48 2c1aA1 ILE 244 HG13 0.01 -0.00 -0.19 -0.04 1.21 0.99 2c1aA1 ILE 244 HG23 -0.03 0.00 -0.03 -0.04 0.93 0.84 2c1aA1 ILE 244 HD13 0.11 0.01 0.03 -0.04 0.88 0.99 2c1aA1 GLN 245 H -0.09 0.10 -0.21 -0.55 8.47 7.72 2c1aA1 GLN 245 HA -0.04 0.07 0.39 -0.75 4.36 4.03 2c1aA1 GLN 245 HB2 -0.05 0.03 0.06 -0.04 2.15 2.15 2c1aA1 GLN 245 HB3 -0.05 0.06 0.01 -0.04 2.02 2.00 2c1aA1 GLN 245 HG2 -0.03 0.07 0.03 -0.04 2.40 2.42 2c1aA1 GLN 245 HG3 -0.04 -0.07 0.04 -0.04 2.39 2.28 2c1aA1 GLN 245 HE21 -0.01 0.01 0.04 -0.04 6.97 6.96 2c1aA1 GLN 245 HE22 -0.02 0.06 0.02 -0.04 7.69 7.70 2c1aA1 ILE 246 H -0.18 0.29 -0.33 -0.55 8.25 7.49 2c1aA1 ILE 246 HA -0.02 0.05 0.32 -0.75 4.18 3.78 2c1aA1 ILE 246 HB -0.31 0.14 0.06 -0.04 1.89 1.74 2c1aA1 ILE 246 HG12 0.05 -0.05 -0.24 -0.04 1.49 1.21 2c1aA1 ILE 246 HG13 -0.05 -0.01 -0.20 -0.04 1.21 0.90 2c1aA1 ILE 246 HG23 0.08 0.01 -0.30 -0.04 0.93 0.68 2c1aA1 ILE 246 HD13 -0.00 -0.00 -0.18 -0.04 0.88 0.66 2c1aA1 TYR 247 H -0.29 0.45 -0.16 -0.55 8.29 7.74 2c1aA1 TYR 247 HA -0.09 0.06 0.27 -0.75 4.56 4.05 2c1aA1 TYR 247 HB2 -0.04 0.08 0.13 -0.04 3.06 3.19 2c1aA1 TYR 247 HB3 -0.07 -0.01 0.02 -0.04 2.98 2.88 2c1aA1 TYR 247 HD2 -0.03 0.01 -0.09 -0.04 7.15 6.99 2c1aA1 TYR 247 HE2 -0.00 -0.04 -0.07 -0.04 6.85 6.70 2c1aA1 GLU 248 H 0.02 0.44 -0.14 -0.55 8.60 8.38 2c1aA1 GLU 248 HA -0.01 0.02 0.39 -0.75 4.29 3.94 2c1aA1 GLU 248 HB2 -0.02 0.10 0.10 -0.04 2.09 2.24 2c1aA1 GLU 248 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.91 2c1aA1 GLU 248 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 2c1aA1 GLU 248 HG3 0.02 0.14 0.05 -0.04 2.34 2.51 2c1aA1 LYS 249 H -0.03 0.38 -0.28 -0.55 8.42 7.93 2c1aA1 LYS 249 HA -0.02 0.01 0.48 -0.75 4.32 4.03 2c1aA1 LYS 249 HB2 0.03 0.09 0.13 -0.04 1.87 2.09 2c1aA1 LYS 249 HB3 0.16 0.03 0.04 -0.04 1.79 1.98 2c1aA1 LYS 249 HG2 -0.03 -0.05 0.04 -0.04 1.46 1.38 2c1aA1 LYS 249 HG3 -0.03 0.11 0.07 -0.04 1.46 1.57 2c1aA1 LYS 249 HD2 -0.06 -0.04 -0.09 -0.04 1.69 1.46 2c1aA1 LYS 249 HD3 -0.07 0.01 0.07 -0.04 1.68 1.64 2c1aA1 LYS 249 HE2 -0.10 -0.05 0.02 -0.04 2.99 2.81 2c1aA1 LYS 249 HE3 -0.11 -0.09 -0.01 -0.04 2.99 2.73 2c1aA1 ILE 250 H -0.19 0.49 -0.11 -0.55 8.25 7.89 2c1aA1 ILE 250 HA -1.20 0.05 0.43 -0.75 4.18 2.71 2c1aA1 ILE 250 HB -0.17 0.05 0.08 -0.04 1.89 1.81 2c1aA1 ILE 250 HG12 -0.72 -0.03 -0.01 -0.04 1.49 0.69 2c1aA1 ILE 250 HG13 -0.30 0.06 0.02 -0.04 1.21 0.95 2c1aA1 ILE 250 HG23 -0.25 0.01 -0.22 -0.04 0.93 0.42 2c1aA1 ILE 250 HD13 0.11 0.03 -0.11 -0.04 0.88 0.87 2c1aA1 VAL 251 H -0.12 0.49 -0.17 -0.55 8.24 7.89 2c1aA1 VAL 251 HA -0.12 0.07 0.71 -0.75 4.13 4.03 2c1aA1 VAL 251 HB -0.08 -0.06 0.10 -0.04 2.12 2.04 2c1aA1 VAL 251 HG13 -0.13 0.01 -0.01 -0.04 0.97 0.79 2c1aA1 VAL 251 HG23 -0.04 0.05 -0.03 -0.04 0.95 0.88 2c1aA1 SER 252 H -0.06 0.34 -0.34 -0.55 8.46 7.85 2c1aA1 SER 252 HA -0.02 0.01 0.35 -0.75 4.49 4.08 2c1aA1 SER 252 HB2 -0.01 -0.10 0.13 -0.04 3.95 3.94 2c1aA1 SER 252 HB3 -0.02 0.19 0.18 -0.04 3.93 4.24 2c1aA1 GLY 253 H 0.02 0.23 -0.51 -0.55 8.43 7.62 2c1aA1 GLY 253 HA2 0.08 -0.02 0.26 -0.51 4.01 3.82 2c1aA1 GLY 253 HA3 0.04 0.07 0.61 -0.51 4.01 4.22 2c1aA1 LYS 254 H 0.07 0.18 -0.18 -0.55 8.42 7.93 2c1aA1 LYS 254 HA 0.02 0.13 0.81 -0.75 4.32 4.53 2c1aA1 LYS 254 HB2 0.02 0.00 0.01 -0.04 1.87 1.87 2c1aA1 LYS 254 HB3 -0.01 -0.02 -0.10 -0.04 1.79 1.62 2c1aA1 LYS 254 HG2 0.00 0.02 -0.12 -0.04 1.46 1.32 2c1aA1 LYS 254 HG3 0.01 0.11 -0.23 -0.04 1.46 1.31 2c1aA1 LYS 254 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 2c1aA1 LYS 254 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 2c1aA1 LYS 254 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 2c1aA1 LYS 254 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2c1aA1 VAL 255 H -0.07 0.26 0.19 -0.55 8.24 8.07 2c1aA1 VAL 255 HA -0.20 0.20 0.69 -0.75 4.13 4.06 2c1aA1 VAL 255 HB -0.35 -0.05 0.00 -0.04 2.12 1.69 2c1aA1 VAL 255 HG13 -0.73 -0.00 -0.14 -0.04 0.97 0.06 2c1aA1 VAL 255 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.69 2c1aA1 ARG 256 H -0.31 0.28 0.14 -0.55 8.46 8.01 2c1aA1 ARG 256 HA -0.30 0.12 0.88 -0.75 4.34 4.28 2c1aA1 ARG 256 HB2 -0.12 0.03 0.04 -0.04 1.90 1.80 2c1aA1 ARG 256 HB3 -0.11 0.02 0.02 -0.04 1.80 1.69 2c1aA1 ARG 256 HG2 -0.13 -0.08 -0.26 -0.04 1.67 1.15 2c1aA1 ARG 256 HG3 -0.10 0.01 -0.05 -0.04 1.67 1.49 2c1aA1 ARG 256 HD2 -0.09 0.08 -0.07 -0.04 3.22 3.10 2c1aA1 ARG 256 HD3 -0.07 -0.02 -0.08 -0.04 3.22 3.02 2c1aA1 PHE 257 H -0.12 0.15 0.12 -0.55 8.34 7.93 2c1aA1 PHE 257 HA -0.33 0.21 0.80 -0.75 4.62 4.54 2c1aA1 PHE 257 HB2 -0.14 -0.00 0.05 -0.04 3.15 3.02 2c1aA1 PHE 257 HB3 -0.40 0.03 0.04 -0.04 3.06 2.69 2c1aA1 PHE 257 HD2 0.06 0.02 -0.02 -0.04 7.28 7.30 2c1aA1 PHE 257 HE2 0.08 0.01 -0.06 -0.04 7.38 7.36 2c1aA1 PHE 257 HZ -0.02 0.02 -0.14 -0.04 7.32 7.13 2c1aA1 PRO 258 HA -0.28 0.07 0.60 -0.51 4.44 4.31 2c1aA1 PRO 258 HB2 -1.13 -0.11 -0.02 -0.04 2.28 0.98 2c1aA1 PRO 258 HB3 -0.72 0.05 0.11 -0.04 2.02 1.43 2c1aA1 PRO 258 HG2 -0.96 0.09 0.08 -0.04 2.03 1.20 2c1aA1 PRO 258 HG3 -0.38 0.11 0.08 -0.04 2.03 1.79 2c1aA1 PRO 258 HD2 -2.52 0.05 0.20 -0.04 3.68 1.36 2c1aA1 PRO 258 HD3 -0.67 0.28 0.18 -0.04 3.65 3.39 2c1aA1 SER 259 H -0.19 0.15 0.17 -0.55 8.46 8.05 2c1aA1 SER 259 HA -0.05 0.11 0.39 -0.75 4.49 4.19 2c1aA1 SER 259 HB2 -0.01 0.01 -0.01 -0.04 3.95 3.89 2c1aA1 SER 259 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 2c1aA1 HIS 260 H -0.35 0.05 -0.26 -0.55 8.41 7.31 2c1aA1 HIS 260 HA 0.05 0.11 0.37 -0.75 4.63 4.41 2c1aA1 HIS 260 HB2 0.06 -0.02 0.09 -0.04 3.26 3.35 2c1aA1 HIS 260 HB3 0.04 -0.01 0.04 -0.04 3.20 3.22 2c1aA1 HIS 260 HD2 0.03 -0.02 0.01 -0.04 6.97 6.94 2c1aA1 HIS 260 HE1 0.34 0.15 -0.10 -0.04 7.75 8.11 2c1aA1 PHE 261 H 0.07 0.38 -0.50 -0.55 8.34 7.73 2c1aA1 PHE 261 HA 0.07 -0.04 0.44 -0.75 4.62 4.33 2c1aA1 PHE 261 HB2 -0.10 0.22 0.05 -0.04 3.15 3.28 2c1aA1 PHE 261 HB3 -0.19 -0.05 -0.08 -0.04 3.06 2.70 2c1aA1 PHE 261 HD2 -0.12 -0.06 -0.13 -0.04 7.28 6.93 2c1aA1 PHE 261 HE2 -0.21 0.08 -0.22 -0.04 7.38 6.99 2c1aA1 PHE 261 HZ -0.83 0.16 0.08 -0.04 7.32 6.69 2c1aA1 SER 262 H 0.07 0.06 0.22 -0.55 8.46 8.25 2c1aA1 SER 262 HA 0.06 0.19 0.48 -0.75 4.49 4.47 2c1aA1 SER 262 HB2 0.07 -0.02 0.19 -0.04 3.95 4.15 2c1aA1 SER 262 HB3 0.09 0.14 0.20 -0.04 3.93 4.31 2c1aA1 SER 263 H 0.03 0.16 0.18 -0.55 8.46 8.29 2c1aA1 SER 263 HA -0.02 0.21 0.43 -0.75 4.49 4.35 2c1aA1 SER 263 HB2 0.00 0.10 0.10 -0.04 3.95 4.11 2c1aA1 SER 263 HB3 0.01 0.01 0.18 -0.04 3.93 4.09 2c1aA1 ASP 264 H 0.05 0.09 -0.04 -0.55 8.40 7.96 2c1aA1 ASP 264 HA 0.08 0.09 0.38 -0.75 4.63 4.43 2c1aA1 ASP 264 HB2 0.26 -0.00 0.07 -0.04 2.71 2.99 2c1aA1 ASP 264 HB3 0.31 -0.06 -0.04 -0.04 2.70 2.87 2c1aA1 LEU 265 H -0.03 0.06 -0.40 -0.55 8.37 7.46 2c1aA1 LEU 265 HA -1.04 0.01 0.19 -0.75 4.35 2.77 2c1aA1 LEU 265 HB2 -0.46 -0.04 0.08 -0.04 1.64 1.18 2c1aA1 LEU 265 HB3 -0.33 0.11 0.08 -0.04 1.64 1.46 2c1aA1 LEU 265 HG -0.76 0.07 -0.28 -0.04 1.64 0.63 2c1aA1 LEU 265 HD13 -1.37 -0.01 -0.04 -0.04 0.93 -0.53 2c1aA1 LEU 265 HD23 -1.07 0.01 -0.01 -0.04 0.89 -0.23 2c1aA1 LYS 266 H -0.25 0.53 -0.21 -0.55 8.42 7.93 2c1aA1 LYS 266 HA -0.90 0.02 0.35 -0.75 4.32 3.03 2c1aA1 LYS 266 HB2 -0.25 0.09 0.06 -0.04 1.87 1.73 2c1aA1 LYS 266 HB3 -0.61 -0.02 0.01 -0.04 1.79 1.13 2c1aA1 LYS 266 HG2 -0.79 -0.06 -0.01 -0.04 1.46 0.56 2c1aA1 LYS 266 HG3 -0.15 0.16 -0.06 -0.04 1.46 1.36 2c1aA1 LYS 266 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 2c1aA1 LYS 266 HD3 0.04 0.06 -0.05 -0.04 1.68 1.68 2c1aA1 LYS 266 HE2 -0.03 0.14 -0.27 -0.04 2.99 2.80 2c1aA1 LYS 266 HE3 -0.03 -0.09 -0.03 -0.04 2.99 2.79 2c1aA1 ASP 267 H -0.14 0.34 -0.41 -0.55 8.40 7.65 2c1aA1 ASP 267 HA -0.10 0.09 0.62 -0.75 4.63 4.49 2c1aA1 ASP 267 HB2 0.01 0.06 0.09 -0.04 2.71 2.82 2c1aA1 ASP 267 HB3 0.14 -0.01 0.18 -0.04 2.70 2.96 2c1aA1 LEU 268 H -0.12 0.56 0.10 -0.55 8.37 8.36 2c1aA1 LEU 268 HA -0.66 0.02 0.54 -0.75 4.35 3.49 2c1aA1 LEU 268 HB2 -0.33 -0.04 0.14 -0.04 1.64 1.37 2c1aA1 LEU 268 HB3 -0.50 0.12 0.07 -0.04 1.64 1.29 2c1aA1 LEU 268 HG -0.11 -0.08 0.01 -0.04 1.64 1.42 2c1aA1 LEU 268 HD13 -0.23 -0.00 -0.10 -0.04 0.93 0.56 2c1aA1 LEU 268 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 2c1aA1 LEU 269 H -0.34 0.57 -0.18 -0.55 8.37 7.87 2c1aA1 LEU 269 HA -0.15 -0.01 0.34 -0.75 4.35 3.77 2c1aA1 LEU 269 HB2 -0.24 0.07 0.08 -0.04 1.64 1.52 2c1aA1 LEU 269 HB3 0.15 0.01 0.02 -0.04 1.64 1.78 2c1aA1 LEU 269 HG -0.43 0.10 -0.00 -0.04 1.64 1.27 2c1aA1 LEU 269 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 2c1aA1 LEU 269 HD23 -0.14 0.00 -0.02 -0.04 0.89 0.69 2c1aA1 ARG 270 H -0.14 0.49 -0.17 -0.55 8.46 8.09 2c1aA1 ARG 270 HA 0.07 0.08 0.41 -0.75 4.34 4.14 2c1aA1 ARG 270 HB2 -0.04 0.08 0.20 -0.04 1.90 2.10 2c1aA1 ARG 270 HB3 0.00 -0.05 0.00 -0.04 1.80 1.72 2c1aA1 ARG 270 HG2 0.16 0.01 0.05 -0.04 1.67 1.86 2c1aA1 ARG 270 HG3 0.36 0.01 0.04 -0.04 1.67 2.05 2c1aA1 ARG 270 HD2 0.08 -0.04 0.02 -0.04 3.22 3.24 2c1aA1 ARG 270 HD3 0.21 -0.01 0.02 -0.04 3.22 3.40 2c1aA1 ASN 271 H -0.28 0.34 -0.44 -0.55 8.53 7.61 2c1aA1 ASN 271 HA -0.22 0.13 0.68 -0.75 4.76 4.60 2c1aA1 ASN 271 HB2 -0.95 0.12 0.14 -0.04 2.88 2.16 2c1aA1 ASN 271 HB3 -1.76 -0.15 0.10 -0.04 2.79 0.93 2c1aA1 ASN 271 HD21 -0.19 -0.10 -0.01 -0.04 7.03 6.68 2c1aA1 ASN 271 HD22 -0.45 0.20 -0.00 -0.04 7.74 7.44 2c1aA1 LEU 272 H -0.15 0.30 -0.18 -0.55 8.37 7.79 2c1aA1 LEU 272 HA 0.10 0.09 0.85 -0.75 4.35 4.64 2c1aA1 LEU 272 HB2 -0.07 0.02 0.16 -0.04 1.64 1.71 2c1aA1 LEU 272 HB3 0.05 0.00 0.05 -0.04 1.64 1.70 2c1aA1 LEU 272 HG 0.00 0.08 -0.06 -0.04 1.64 1.62 2c1aA1 LEU 272 HD13 0.11 -0.04 -0.16 -0.04 0.93 0.80 2c1aA1 LEU 272 HD23 0.26 0.03 -0.05 -0.04 0.89 1.09 2c1aA1 LEU 273 H -0.17 0.65 0.07 -0.55 8.37 8.37 2c1aA1 LEU 273 HA -1.25 0.08 0.54 -0.75 4.35 2.95 2c1aA1 LEU 273 HB2 -0.21 0.08 0.13 -0.04 1.64 1.61 2c1aA1 LEU 273 HB3 -0.61 0.00 0.10 -0.04 1.64 1.09 2c1aA1 LEU 273 HG -0.31 -0.06 0.01 -0.04 1.64 1.24 2c1aA1 LEU 273 HD13 -0.24 0.00 -0.09 -0.04 0.93 0.56 2c1aA1 LEU 273 HD23 -1.08 -0.00 -0.11 -0.04 0.89 -0.34 2c1aA1 GLN 274 H 0.24 0.45 -0.74 -0.55 8.47 7.87 2c1aA1 GLN 274 HA 0.18 0.11 0.62 -0.75 4.36 4.51 2c1aA1 GLN 274 HB2 0.06 0.18 -0.16 -0.04 2.15 2.20 2c1aA1 GLN 274 HB3 0.17 0.00 -0.10 -0.04 2.02 2.05 2c1aA1 GLN 274 HG2 0.10 -0.02 -0.46 -0.04 2.40 1.97 2c1aA1 GLN 274 HG3 0.13 0.02 -0.26 -0.04 2.39 2.23 2c1aA1 GLN 274 HE21 0.05 -0.03 -0.00 -0.04 6.97 6.95 2c1aA1 GLN 274 HE22 0.03 0.08 -0.05 -0.04 7.69 7.71 2c1aA1 VAL 275 H 0.26 0.25 0.11 -0.55 8.24 8.32 2c1aA1 VAL 275 HA 0.09 0.06 0.46 -0.75 4.13 3.97 2c1aA1 VAL 275 HB 0.09 -0.02 0.13 -0.04 2.12 2.28 2c1aA1 VAL 275 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 2c1aA1 VAL 275 HG23 0.10 0.04 0.05 -0.04 0.95 1.10 2c1aA1 ASP 276 H 0.10 0.10 -0.20 -0.55 8.40 7.85 2c1aA1 ASP 276 HA 0.04 0.08 0.58 -0.75 4.63 4.59 2c1aA1 ASP 276 HB2 0.06 0.07 0.08 -0.04 2.71 2.88 2c1aA1 ASP 276 HB3 0.07 -0.02 0.10 -0.04 2.70 2.81 2c1aA1 LEU 277 H 0.04 0.24 0.20 -0.55 8.37 8.30 2c1aA1 LEU 277 HA 0.09 0.13 0.32 -0.75 4.35 4.13 2c1aA1 LEU 277 HB2 0.03 -0.02 0.13 -0.04 1.64 1.74 2c1aA1 LEU 277 HB3 0.04 0.02 -0.03 -0.04 1.64 1.63 2c1aA1 LEU 277 HG 0.02 -0.02 0.03 -0.04 1.64 1.62 2c1aA1 LEU 277 HD13 0.06 0.00 -0.00 -0.04 0.93 0.95 2c1aA1 LEU 277 HD23 -0.01 0.04 0.09 -0.04 0.89 0.97 2c1aA1 THR 278 H 0.04 0.08 -0.21 -0.55 8.28 7.64 2c1aA1 THR 278 HA 0.04 0.11 0.44 -0.75 4.39 4.22 2c1aA1 THR 278 HB 0.03 0.01 0.08 -0.04 4.32 4.40 2c1aA1 THR 278 HG23 0.02 -0.00 0.01 -0.04 1.22 1.21 2c1aA1 LYS 279 H 0.08 0.30 -0.47 -0.55 8.42 7.77 2c1aA1 LYS 279 HA 0.10 0.12 0.78 -0.75 4.32 4.56 2c1aA1 LYS 279 HB2 0.08 0.09 0.02 -0.04 1.87 2.02 2c1aA1 LYS 279 HB3 0.07 -0.00 0.05 -0.04 1.79 1.87 2c1aA1 LYS 279 HG2 0.06 0.03 -0.12 -0.04 1.46 1.39 2c1aA1 LYS 279 HG3 0.05 -0.13 -0.19 -0.04 1.46 1.15 2c1aA1 LYS 279 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.64 2c1aA1 LYS 279 HD3 0.05 0.04 -0.01 -0.04 1.68 1.71 2c1aA1 LYS 279 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 2c1aA1 LYS 279 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.91 2c1aA1 ARG 280 H 0.12 0.14 -0.05 -0.55 8.46 8.12 2c1aA1 ARG 280 HA 0.15 0.21 0.51 -0.75 4.34 4.46 2c1aA1 ARG 280 HB2 0.20 0.13 0.01 -0.04 1.90 2.20 2c1aA1 ARG 280 HB3 0.18 -0.12 0.12 -0.04 1.80 1.93 2c1aA1 ARG 280 HG2 0.26 0.15 -0.03 -0.04 1.67 2.01 2c1aA1 ARG 280 HG3 0.25 0.10 0.13 -0.04 1.67 2.12 2c1aA1 ARG 280 HD2 0.33 -0.15 0.06 -0.04 3.22 3.41 2c1aA1 ARG 280 HD3 0.47 -0.01 0.07 -0.04 3.22 3.71 2c1aA1 PHE 281 H 0.25 0.78 0.37 -0.55 8.34 9.20 2c1aA1 PHE 281 HA -0.08 -0.07 0.56 -0.75 4.62 4.27 2c1aA1 PHE 281 HB2 -0.03 0.16 -0.07 -0.04 3.15 3.17 2c1aA1 PHE 281 HB3 -0.14 -0.09 -0.15 -0.04 3.06 2.63 2c1aA1 PHE 281 HD2 -0.04 0.03 -0.07 -0.04 7.28 7.15 2c1aA1 PHE 281 HE2 0.04 -0.01 0.02 -0.04 7.38 7.39 2c1aA1 PHE 281 HZ 0.10 -0.04 0.00 -0.04 7.32 7.34 2c1aA1 GLY 282 H -0.33 0.15 0.08 -0.55 8.43 7.78 2c1aA1 GLY 282 HA2 -0.84 -0.03 0.12 -0.51 4.01 2.75 2c1aA1 GLY 282 HA3 -1.39 0.15 0.62 -0.51 4.01 2.88 2c1aA1 ASN 283 H -0.02 0.42 -0.40 -0.55 8.53 7.99 2c1aA1 ASN 283 HA 0.07 0.08 0.63 -0.75 4.76 4.78 2c1aA1 ASN 283 HB2 0.14 -0.05 -0.03 -0.04 2.88 2.90 2c1aA1 ASN 283 HB3 0.08 0.27 0.02 -0.04 2.79 3.11 2c1aA1 ASN 283 HD21 0.04 -0.12 -0.02 -0.04 7.03 6.89 2c1aA1 ASN 283 HD22 0.07 0.41 0.10 -0.04 7.74 8.27 2c1aA1 LEU 284 H -0.06 -0.06 -0.05 -0.55 8.37 7.65 2c1aA1 LEU 284 HA -0.00 0.21 0.19 -0.75 4.35 3.99 2c1aA1 LEU 284 HB2 -0.09 -0.17 0.04 -0.04 1.64 1.37 2c1aA1 LEU 284 HB3 -0.02 -0.04 0.16 -0.04 1.64 1.69 2c1aA1 LEU 284 HG 0.02 -0.04 -0.08 -0.04 1.64 1.51 2c1aA1 LEU 284 HD13 0.09 0.03 -0.08 -0.04 0.93 0.93 2c1aA1 LEU 284 HD23 0.06 -0.00 -0.39 -0.04 0.89 0.52 2c1aA1 LYS 285 H -0.02 0.18 0.15 -0.55 8.42 8.17 2c1aA1 LYS 285 HA -0.03 0.14 0.48 -0.75 4.32 4.16 2c1aA1 LYS 285 HB2 -0.02 0.03 0.16 -0.04 1.87 2.01 2c1aA1 LYS 285 HB3 -0.03 -0.03 0.07 -0.04 1.79 1.75 2c1aA1 LYS 285 HG2 -0.02 0.03 0.10 -0.04 1.46 1.52 2c1aA1 LYS 285 HG3 -0.01 0.02 0.05 -0.04 1.46 1.47 2c1aA1 LYS 285 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.61 2c1aA1 LYS 285 HD3 -0.03 -0.02 -0.17 -0.04 1.68 1.43 2c1aA1 LYS 285 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.90 2c1aA1 LYS 285 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 2c1aA1 ASN 286 H -0.08 0.04 -0.27 -0.55 8.53 7.68 2c1aA1 ASN 286 HA -0.07 0.22 0.61 -0.75 4.76 4.76 2c1aA1 ASN 286 HB2 -0.16 -0.08 -0.08 -0.04 2.88 2.52 2c1aA1 ASN 286 HB3 -0.10 0.02 0.05 -0.04 2.79 2.72 2c1aA1 ASN 286 HD21 -0.04 0.04 -0.07 -0.04 7.03 6.92 2c1aA1 ASN 286 HD22 -0.05 0.07 -0.14 -0.04 7.74 7.58 2c1aA1 GLY 287 H -0.10 0.40 -0.59 -0.55 8.43 7.59 2c1aA1 GLY 287 HA2 -0.11 0.26 0.06 -0.51 4.01 3.71 2c1aA1 GLY 287 HA3 -0.08 0.04 0.22 -0.51 4.01 3.67 2c1aA1 VAL 288 H -0.12 0.23 0.22 -0.55 8.24 8.02 2c1aA1 VAL 288 HA -0.54 0.05 0.34 -0.75 4.13 3.22 2c1aA1 VAL 288 HB -0.01 0.08 0.14 -0.04 2.12 2.29 2c1aA1 VAL 288 HG13 -0.12 0.01 -0.04 -0.04 0.97 0.78 2c1aA1 VAL 288 HG23 -0.24 -0.00 0.07 -0.04 0.95 0.73 2c1aA1 ASN 289 H -0.19 0.44 -0.15 -0.55 8.53 8.09 2c1aA1 ASN 289 HA -0.24 0.03 0.49 -0.75 4.76 4.28 2c1aA1 ASN 289 HB2 -0.14 0.22 0.10 -0.04 2.88 3.02 2c1aA1 ASN 289 HB3 -0.12 0.01 -0.01 -0.04 2.79 2.62 2c1aA1 ASN 289 HD21 -0.09 -0.04 0.02 -0.04 7.03 6.88 2c1aA1 ASN 289 HD22 -0.09 0.08 0.04 -0.04 7.74 7.74 2c1aA1 ASP 290 H -0.30 0.28 -0.38 -0.55 8.40 7.45 2c1aA1 ASP 290 HA -0.31 0.09 0.41 -0.75 4.63 4.06 2c1aA1 ASP 290 HB2 -0.64 0.05 -0.00 -0.04 2.71 2.07 2c1aA1 ASP 290 HB3 -1.72 0.05 -0.08 -0.04 2.70 0.90 2c1aA1 ILE 291 H -0.33 0.23 -0.40 -0.55 8.25 7.21 2c1aA1 ILE 291 HA 0.18 0.11 0.71 -0.75 4.18 4.43 2c1aA1 ILE 291 HB -0.32 0.14 0.17 -0.04 1.89 1.84 2c1aA1 ILE 291 HG12 0.09 0.05 -0.09 -0.04 1.49 1.49 2c1aA1 ILE 291 HG13 -0.31 -0.15 -0.11 -0.04 1.21 0.61 2c1aA1 ILE 291 HG23 0.12 -0.00 -0.19 -0.04 0.93 0.81 2c1aA1 ILE 291 HD13 -0.82 0.02 -0.11 -0.04 0.88 -0.07 2c1aA1 LYS 292 H -0.28 0.52 0.14 -0.55 8.42 8.24 2c1aA1 LYS 292 HA -0.17 0.04 0.35 -0.75 4.32 3.79 2c1aA1 LYS 292 HB2 -0.40 -0.01 0.10 -0.04 1.87 1.52 2c1aA1 LYS 292 HB3 -0.80 -0.00 0.02 -0.04 1.79 0.97 2c1aA1 LYS 292 HG2 -1.46 -0.02 0.01 -0.04 1.46 -0.05 2c1aA1 LYS 292 HG3 -0.62 0.06 -0.03 -0.04 1.46 0.82 2c1aA1 LYS 292 HD2 -1.02 -0.00 -0.02 -0.04 1.69 0.61 2c1aA1 LYS 292 HD3 -2.05 -0.01 -0.01 -0.04 1.68 -0.44 2c1aA1 LYS 292 HE2 -0.45 0.02 -0.07 -0.04 2.99 2.45 2c1aA1 LYS 292 HE3 -0.39 -0.04 -0.08 -0.04 2.99 2.45 2c1aA1 ASN 293 H 0.01 0.41 -0.42 -0.55 8.53 7.99 2c1aA1 ASN 293 HA 0.17 0.17 0.65 -0.75 4.76 5.00 2c1aA1 ASN 293 HB2 0.01 0.07 0.01 -0.04 2.88 2.92 2c1aA1 ASN 293 HB3 0.05 -0.06 0.10 -0.04 2.79 2.84 2c1aA1 ASN 293 HD21 -0.05 -0.07 -0.04 -0.04 7.03 6.83 2c1aA1 ASN 293 HD22 -0.05 -0.03 -0.10 -0.04 7.74 7.53 2c1aA1 HIS 294 H 0.40 0.36 -0.46 -0.55 8.41 8.16 2c1aA1 HIS 294 HA 0.21 0.07 0.51 -0.75 4.63 4.67 2c1aA1 HIS 294 HB2 0.38 0.26 0.18 -0.04 3.26 4.05 2c1aA1 HIS 294 HB3 0.50 -0.03 0.03 -0.04 3.20 3.66 2c1aA1 HIS 294 HD2 0.35 0.11 0.04 -0.04 6.97 7.43 2c1aA1 HIS 294 HE1 0.04 0.17 0.13 -0.04 7.75 8.04 2c1aA1 LYS 295 H -0.66 0.14 0.17 -0.55 8.42 7.52 2c1aA1 LYS 295 HA 0.00 0.15 0.31 -0.75 4.32 4.03 2c1aA1 LYS 295 HB2 -0.30 -0.08 0.17 -0.04 1.87 1.62 2c1aA1 LYS 295 HB3 -0.06 0.01 0.05 -0.04 1.79 1.75 2c1aA1 LYS 295 HG2 -0.09 0.01 0.05 -0.04 1.46 1.39 2c1aA1 LYS 295 HG3 -0.06 0.06 0.06 -0.04 1.46 1.48 2c1aA1 LYS 295 HD2 -0.06 0.05 0.05 -0.04 1.69 1.69 2c1aA1 LYS 295 HD3 -0.12 0.05 0.12 -0.04 1.68 1.68 2c1aA1 LYS 295 HE2 -0.12 0.07 0.07 -0.04 2.99 2.96 2c1aA1 LYS 295 HE3 -1.24 -0.13 0.14 -0.04 2.99 1.72 2c1aA1 TRP 296 H 0.37 0.08 -0.10 -0.55 7.97 7.78 2c1aA1 TRP 296 HA -0.07 0.01 0.36 -0.75 4.62 4.17 2c1aA1 TRP 296 HB2 0.12 -0.04 -0.07 -0.04 3.23 3.20 2c1aA1 TRP 296 HB3 -0.12 0.09 -0.08 -0.04 3.23 3.08 2c1aA1 TRP 296 HD1 -0.11 -0.15 -0.05 -0.04 7.22 6.86 2c1aA1 TRP 296 HE1 -0.20 -0.04 0.02 -0.04 10.20 9.95 2c1aA1 TRP 296 HE3 -1.34 0.04 -0.19 -0.04 7.59 6.05 2c1aA1 TRP 296 HZ2 -0.20 -0.00 0.03 -0.04 7.44 7.22 2c1aA1 TRP 296 HZ3 -0.32 0.02 -0.11 -0.04 7.13 6.67 2c1aA1 TRP 296 HH2 -0.11 -0.01 -0.26 -0.04 7.19 6.76 2c1aA1 PHE 297 H 0.42 0.29 -0.63 -0.55 8.34 7.87 2c1aA1 PHE 297 HA -0.17 0.10 0.74 -0.75 4.62 4.54 2c1aA1 PHE 297 HB2 0.40 0.19 -0.02 -0.04 3.15 3.68 2c1aA1 PHE 297 HB3 0.27 0.00 0.15 -0.04 3.06 3.44 2c1aA1 PHE 297 HD2 0.11 0.07 -0.03 -0.04 7.28 7.39 2c1aA1 PHE 297 HE2 0.29 0.01 -0.10 -0.04 7.38 7.54 2c1aA1 PHE 297 HZ 0.50 -0.02 -0.18 -0.04 7.32 7.58 2c1aA1 ALA 298 H 0.05 0.53 -0.24 -0.55 8.40 8.20 2c1aA1 ALA 298 HA 0.10 0.09 0.27 -0.75 4.34 4.04 2c1aA1 ALA 298 HB3 0.01 -0.03 0.10 -0.04 1.41 1.45 2c1aA1 THR 299 H -0.12 0.09 -0.24 -0.55 8.28 7.47 2c1aA1 THR 299 HA -0.08 0.10 0.45 -0.75 4.39 4.11 2c1aA1 THR 299 HB -0.14 -0.01 0.03 -0.04 4.32 4.15 2c1aA1 THR 299 HG23 -0.11 -0.01 -0.00 -0.04 1.22 1.06 2c1aA1 THR 300 H -0.14 0.45 -0.42 -0.55 8.28 7.62 2c1aA1 THR 300 HA -0.28 -0.02 0.42 -0.75 4.39 3.75 2c1aA1 THR 300 HB -0.57 0.25 0.18 -0.04 4.32 4.14 2c1aA1 THR 300 HG23 -1.24 -0.05 -0.20 -0.04 1.22 -0.31 2c1aA1 ASP 301 H -0.20 0.18 0.16 -0.55 8.40 7.98 2c1aA1 ASP 301 HA -0.05 0.18 0.81 -0.75 4.63 4.81 2c1aA1 ASP 301 HB2 -0.05 0.18 0.10 -0.04 2.71 2.90 2c1aA1 ASP 301 HB3 -0.04 -0.04 0.22 -0.04 2.70 2.79 2c1aA1 TRP 302 H 0.11 0.36 0.07 -0.55 7.97 7.96 2c1aA1 TRP 302 HA 0.04 0.07 0.15 -0.75 4.62 4.13 2c1aA1 TRP 302 HB2 0.00 -0.00 0.11 -0.04 3.23 3.30 2c1aA1 TRP 302 HB3 0.01 0.01 0.03 -0.04 3.23 3.24 2c1aA1 TRP 302 HD1 -0.00 0.01 0.08 -0.04 7.22 7.27 2c1aA1 TRP 302 HE1 -0.01 0.37 0.12 -0.04 10.20 10.65 2c1aA1 TRP 302 HE3 0.01 -0.04 0.02 -0.04 7.59 7.54 2c1aA1 TRP 302 HZ2 -0.76 0.08 0.03 -0.04 7.44 6.75 2c1aA1 TRP 302 HZ3 -0.10 0.21 0.14 -0.04 7.13 7.34 2c1aA1 TRP 302 HH2 -1.03 -0.02 -0.04 -0.04 7.19 6.06 2c1aA1 ILE 303 H 0.18 0.10 -0.17 -0.55 8.25 7.81 2c1aA1 ILE 303 HA 0.13 0.13 0.52 -0.75 4.18 4.21 2c1aA1 ILE 303 HB 0.07 -0.01 0.04 -0.04 1.89 1.95 2c1aA1 ILE 303 HG12 0.00 0.05 -0.00 -0.04 1.49 1.51 2c1aA1 ILE 303 HG13 0.10 -0.10 0.00 -0.04 1.21 1.17 2c1aA1 ILE 303 HG23 0.05 0.03 -0.09 -0.04 0.93 0.87 2c1aA1 ILE 303 HD13 0.04 0.02 0.00 -0.04 0.88 0.89 2c1aA1 ALA 304 H 0.08 0.13 -0.18 -0.55 8.40 7.88 2c1aA1 ALA 304 HA 0.06 0.11 0.45 -0.75 4.34 4.21 2c1aA1 ALA 304 HB3 0.03 0.03 0.01 -0.04 1.41 1.45 2c1aA1 ILE 305 H 0.09 0.53 -0.12 -0.55 8.25 8.19 2c1aA1 ILE 305 HA 0.22 0.04 0.58 -0.75 4.18 4.27 2c1aA1 ILE 305 HB 0.14 0.07 0.06 -0.04 1.89 2.13 2c1aA1 ILE 305 HG12 -0.08 0.04 -0.04 -0.04 1.49 1.36 2c1aA1 ILE 305 HG13 -0.25 -0.02 -0.08 -0.04 1.21 0.82 2c1aA1 ILE 305 HG23 0.03 0.00 -0.19 -0.04 0.93 0.73 2c1aA1 ILE 305 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.81 2c1aA1 TYR 306 H 0.31 0.43 -0.11 -0.55 8.29 8.37 2c1aA1 TYR 306 HA 0.17 0.01 0.34 -0.75 4.56 4.32 2c1aA1 TYR 306 HB2 0.07 -0.03 0.15 -0.04 3.06 3.21 2c1aA1 TYR 306 HB3 -0.01 0.07 0.21 -0.04 2.98 3.21 2c1aA1 TYR 306 HD2 -0.24 -0.00 -0.04 -0.04 7.15 6.82 2c1aA1 TYR 306 HE2 -0.42 -0.01 0.00 -0.04 6.85 6.38 2c1aA1 GLN 307 H 0.10 0.31 -0.35 -0.55 8.47 7.98 2c1aA1 GLN 307 HA -0.25 0.08 0.45 -0.75 4.36 3.89 2c1aA1 GLN 307 HB2 0.03 -0.04 0.14 -0.04 2.15 2.24 2c1aA1 GLN 307 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.00 2c1aA1 GLN 307 HG2 0.04 -0.00 0.01 -0.04 2.40 2.40 2c1aA1 GLN 307 HG3 0.19 0.03 0.01 -0.04 2.39 2.58 2c1aA1 GLN 307 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.88 2c1aA1 GLN 307 HE22 0.06 0.01 -0.02 -0.04 7.69 7.70 2c1aA1 ARG 308 H -0.02 0.36 -0.58 -0.55 8.46 7.67 2c1aA1 ARG 308 HA -0.28 0.02 0.35 -0.75 4.34 3.68 2c1aA1 ARG 308 HB2 -0.33 0.16 0.15 -0.04 1.90 1.83 2c1aA1 ARG 308 HB3 -0.80 -0.07 0.20 -0.04 1.80 1.09 2c1aA1 ARG 308 HG2 -0.76 -0.07 -0.01 -0.04 1.67 0.79 2c1aA1 ARG 308 HG3 -0.36 0.13 -0.25 -0.04 1.67 1.14 2c1aA1 ARG 308 HD2 -0.42 0.02 -0.05 -0.04 3.22 2.73 2c1aA1 ARG 308 HD3 -0.32 0.00 -0.05 -0.04 3.22 2.81 2c1aA1 LYS 309 H 0.04 0.44 -0.05 -0.55 8.42 8.29 2c1aA1 LYS 309 HA 0.01 0.19 0.73 -0.75 4.32 4.49 2c1aA1 LYS 309 HB2 0.02 -0.08 0.04 -0.04 1.87 1.81 2c1aA1 LYS 309 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 2c1aA1 LYS 309 HG2 -0.02 0.06 -0.06 -0.04 1.46 1.39 2c1aA1 LYS 309 HG3 -0.03 0.09 -0.21 -0.04 1.46 1.27 2c1aA1 LYS 309 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.56 2c1aA1 LYS 309 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2c1aA1 LYS 309 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 2c1aA1 LYS 309 HE3 -0.03 0.09 -0.02 -0.04 2.99 2.99 2c1aA1 VAL 310 H 0.20 0.11 -0.11 -0.55 8.24 7.89 2c1aA1 VAL 310 HA 0.03 0.05 0.61 -0.75 4.13 4.07 2c1aA1 VAL 310 HB 0.32 0.02 -0.04 -0.04 2.12 2.37 2c1aA1 VAL 310 HG13 -0.00 0.04 -0.13 -0.04 0.97 0.84 2c1aA1 VAL 310 HG23 0.06 -0.02 -0.19 -0.04 0.95 0.75 2c1aA1 GLU 311 H -0.07 0.07 0.09 -0.55 8.60 8.14 2c1aA1 GLU 311 HA -0.04 0.15 0.59 -0.75 4.29 4.24 2c1aA1 GLU 311 HB2 -0.12 0.06 0.00 -0.04 2.09 1.99 2c1aA1 GLU 311 HB3 -0.07 0.01 0.03 -0.04 1.99 1.92 2c1aA1 GLU 311 HG2 -0.10 -0.03 0.04 -0.04 2.34 2.21 2c1aA1 GLU 311 HG3 -0.16 -0.07 0.09 -0.04 2.34 2.15 2c1aA1 ALA 312 H -0.19 0.17 0.10 -0.55 8.40 7.93 2c1aA1 ALA 312 HA -1.41 0.06 0.29 -0.75 4.34 2.53 2c1aA1 ALA 312 HB3 -0.34 0.04 0.05 -0.04 1.41 1.12 2c1aA1 PRO 313 HA -0.40 0.10 0.41 -0.51 4.44 4.04 2c1aA1 PRO 313 HB2 -0.96 0.00 0.01 -0.04 2.28 1.30 2c1aA1 PRO 313 HB3 -0.55 -0.04 0.06 -0.04 2.02 1.45 2c1aA1 PRO 313 HG2 -1.36 0.03 0.09 -0.04 2.03 0.74 2c1aA1 PRO 313 HG3 -0.83 0.00 0.08 -0.04 2.03 1.24 2c1aA1 PRO 313 HD2 -0.98 0.19 0.19 -0.04 3.68 3.05 2c1aA1 PRO 313 HD3 -2.10 0.12 0.20 -0.04 3.65 1.83 2c1aA1 PHE 314 H -0.32 0.22 -0.38 -0.55 8.34 7.30 2c1aA1 PHE 314 HA -0.19 0.09 0.66 -0.75 4.62 4.42 2c1aA1 PHE 314 HB2 -0.19 0.07 -0.22 -0.04 3.15 2.77 2c1aA1 PHE 314 HB3 -0.28 -0.06 -0.12 -0.04 3.06 2.56 2c1aA1 PHE 314 HD2 -0.06 -0.00 -0.10 -0.04 7.28 7.08 2c1aA1 PHE 314 HE2 -0.39 0.00 -0.12 -0.04 7.38 6.83 2c1aA1 PHE 314 HZ -0.56 -0.00 -0.08 -0.04 7.32 6.63 2c1aA1 ILE 315 H -0.43 0.20 0.02 -0.55 8.25 7.49 2c1aA1 ILE 315 HA -0.46 0.19 0.74 -0.75 4.18 3.90 2c1aA1 ILE 315 HB -0.21 -0.08 0.02 -0.04 1.89 1.57 2c1aA1 ILE 315 HG12 -0.13 0.06 -0.24 -0.04 1.49 1.13 2c1aA1 ILE 315 HG13 -0.19 0.03 -0.42 -0.04 1.21 0.58 2c1aA1 ILE 315 HG23 -0.15 0.01 -0.13 -0.04 0.93 0.61 2c1aA1 ILE 315 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.65 2c1aA1 PRO 316 HA -0.33 -0.02 0.45 -0.51 4.44 4.03 2c1aA1 PRO 316 HB2 -0.03 -0.04 -0.12 -0.04 2.28 2.05 2c1aA1 PRO 316 HB3 0.04 0.12 0.07 -0.04 2.02 2.21 2c1aA1 PRO 316 HG2 -0.05 0.12 -0.07 -0.04 2.03 1.99 2c1aA1 PRO 316 HG3 -0.23 0.04 -0.02 -0.04 2.03 1.79 2c1aA1 PRO 316 HD2 -0.23 0.14 0.09 -0.04 3.68 3.64 2c1aA1 PRO 316 HD3 -0.60 0.17 -0.04 -0.04 3.65 3.14 2c1aA1 LYS 317 H 0.03 0.09 0.13 -0.55 8.42 8.12 2c1aA1 LYS 317 HA 0.03 0.04 0.45 -0.75 4.32 4.09 2c1aA1 LYS 317 HB2 0.07 -0.02 0.08 -0.04 1.87 1.96 2c1aA1 LYS 317 HB3 0.05 0.01 -0.08 -0.04 1.79 1.73 2c1aA1 LYS 317 HG2 0.05 0.01 0.04 -0.04 1.46 1.51 2c1aA1 LYS 317 HG3 0.07 0.01 0.09 -0.04 1.46 1.60 2c1aA1 LYS 317 HD2 0.09 0.00 0.00 -0.04 1.69 1.74 2c1aA1 LYS 317 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.67 2c1aA1 LYS 317 HE2 0.10 0.02 0.01 -0.04 2.99 3.08 2c1aA1 LYS 317 HE3 0.11 0.02 0.00 -0.04 2.99 3.07 2c1aA1 PHE 318 H 0.16 0.18 0.18 -0.55 8.34 8.31 2c1aA1 PHE 318 HA 0.01 0.14 0.73 -0.75 4.62 4.75 2c1aA1 PHE 318 HB2 -0.02 0.15 0.02 -0.04 3.15 3.25 2c1aA1 PHE 318 HB3 -0.01 -0.01 0.17 -0.04 3.06 3.17 2c1aA1 PHE 318 HD2 0.00 0.06 -0.07 -0.04 7.28 7.23 2c1aA1 PHE 318 HE2 0.02 0.05 -0.09 -0.04 7.38 7.31 2c1aA1 PHE 318 HZ 0.02 0.01 -0.13 -0.04 7.32 7.18 2c1aA1 LYS 319 H -0.38 0.24 0.06 -0.55 8.42 7.79 2c1aA1 LYS 319 HA -0.16 0.20 0.81 -0.75 4.32 4.42 2c1aA1 LYS 319 HB2 -0.11 -0.05 0.08 -0.04 1.87 1.75 2c1aA1 LYS 319 HB3 -0.08 0.00 0.16 -0.04 1.79 1.83 2c1aA1 LYS 319 HG2 -0.02 0.01 -0.09 -0.04 1.46 1.33 2c1aA1 LYS 319 HG3 -0.03 0.01 -0.62 -0.04 1.46 0.79 2c1aA1 LYS 319 HD2 -0.01 0.05 -0.15 -0.04 1.69 1.55 2c1aA1 LYS 319 HD3 -0.00 -0.06 -0.06 -0.04 1.68 1.52 2c1aA1 LYS 319 HE2 0.03 -0.00 -0.08 -0.04 2.99 2.89 2c1aA1 LYS 319 HE3 0.03 -0.03 -0.19 -0.04 2.99 2.76 2c1aA1 GLY 320 H -1.84 0.09 -0.13 -0.55 8.43 6.00 2c1aA1 GLY 320 HA2 -0.37 0.08 0.32 -0.51 4.01 3.54 2c1aA1 GLY 320 HA3 -0.26 0.20 0.84 -0.51 4.01 4.27 2c1aA1 PRO 321 HA 0.23 0.11 0.35 -0.51 4.44 4.63 2c1aA1 PRO 321 HB2 0.19 0.05 0.03 -0.04 2.28 2.51 2c1aA1 PRO 321 HB3 0.23 0.04 0.13 -0.04 2.02 2.38 2c1aA1 PRO 321 HG2 0.07 0.03 0.08 -0.04 2.03 2.17 2c1aA1 PRO 321 HG3 0.14 0.09 0.09 -0.04 2.03 2.31 2c1aA1 PRO 321 HD2 -0.02 0.13 0.20 -0.04 3.68 3.95 2c1aA1 PRO 321 HD3 0.13 0.14 0.20 -0.04 3.65 4.07 2c1aA1 GLY 322 H -0.20 0.09 -0.18 -0.55 8.43 7.59 2c1aA1 GLY 322 HA2 -0.51 0.19 0.72 -0.51 4.01 3.90 2c1aA1 GLY 322 HA3 -0.72 -0.01 0.25 -0.51 4.01 3.03 2c1aA1 ASP 323 H -0.08 0.25 -0.37 -0.55 8.40 7.64 2c1aA1 ASP 323 HA -0.01 0.06 0.56 -0.75 4.63 4.48 2c1aA1 ASP 323 HB2 -0.13 0.17 -0.15 -0.04 2.71 2.57 2c1aA1 ASP 323 HB3 -0.09 0.06 -0.06 -0.04 2.70 2.58 2c1aA1 THR 324 H 0.08 0.14 0.12 -0.55 8.28 8.06 2c1aA1 THR 324 HA 0.40 0.23 0.82 -0.75 4.39 5.09 2c1aA1 THR 324 HB 0.21 0.04 0.14 -0.04 4.32 4.67 2c1aA1 THR 324 HG23 0.01 0.03 -0.18 -0.04 1.22 1.04 2c1aA1 SER 325 H 0.11 0.09 -0.08 -0.55 8.46 8.03 2c1aA1 SER 325 HA 0.09 0.11 0.27 -0.75 4.49 4.21 2c1aA1 SER 325 HB2 0.04 0.03 0.09 -0.04 3.95 4.08 2c1aA1 SER 325 HB3 0.04 -0.07 0.09 -0.04 3.93 3.96 2c1aA1 ASN 326 H 0.14 0.07 -0.55 -0.55 8.53 7.64 2c1aA1 ASN 326 HA -0.06 0.13 0.60 -0.75 4.76 4.67 2c1aA1 ASN 326 HB2 -0.16 0.16 -0.10 -0.04 2.88 2.73 2c1aA1 ASN 326 HB3 -0.32 -0.03 -0.15 -0.04 2.79 2.25 2c1aA1 ASN 326 HD21 0.10 0.05 -0.04 -0.04 7.03 7.09 2c1aA1 ASN 326 HD22 0.07 0.44 0.05 -0.04 7.74 8.26 2c1aA1 PHE 327 H 0.23 0.58 -0.18 -0.55 8.34 8.42 2c1aA1 PHE 327 HA 0.10 0.02 0.91 -0.75 4.62 4.90 2c1aA1 PHE 327 HB2 0.14 0.10 0.13 -0.04 3.15 3.48 2c1aA1 PHE 327 HB3 0.17 0.10 0.16 -0.04 3.06 3.46 2c1aA1 PHE 327 HD2 0.15 0.02 0.01 -0.04 7.28 7.42 2c1aA1 PHE 327 HE2 0.09 -0.01 -0.05 -0.04 7.38 7.37 2c1aA1 PHE 327 HZ 0.06 0.22 -0.00 -0.04 7.32 7.56 2c1aA1 ASP 328 H 0.24 0.05 0.16 -0.55 8.40 8.30 2c1aA1 ASP 328 HA 0.03 0.09 0.57 -0.75 4.63 4.57 2c1aA1 ASP 328 HB2 -0.08 -0.03 0.03 -0.04 2.71 2.60 2c1aA1 ASP 328 HB3 -0.20 0.06 0.10 -0.04 2.70 2.62 2c1aA1 ASP 329 H -0.08 0.08 0.16 -0.55 8.40 8.02 2c1aA1 ASP 329 HA 0.08 0.20 0.78 -0.75 4.63 4.94 2c1aA1 ASP 329 HB2 -0.05 -0.04 0.03 -0.04 2.71 2.61 2c1aA1 ASP 329 HB3 0.01 0.01 0.03 -0.04 2.70 2.72 2c1aA1 TYR 330 H 0.17 0.28 0.16 -0.55 8.29 8.35 2c1aA1 TYR 330 HA 0.02 0.13 0.72 -0.75 4.56 4.68 2c1aA1 TYR 330 HB2 0.01 -0.02 -0.15 -0.04 3.06 2.86 2c1aA1 TYR 330 HB3 0.01 0.04 -0.08 -0.04 2.98 2.91 2c1aA1 TYR 330 HD2 0.02 0.09 -0.23 -0.04 7.15 6.99 2c1aA1 TYR 330 HE2 0.05 0.09 -0.14 -0.04 6.85 6.80 2c1aA1 GLU 331 H 0.11 0.12 0.08 -0.55 8.60 8.37 2c1aA1 GLU 331 HA 0.05 0.03 0.51 -0.75 4.29 4.14 2c1aA1 GLU 331 HB2 0.04 0.01 0.09 -0.04 2.09 2.18 2c1aA1 GLU 331 HB3 0.06 -0.03 0.14 -0.04 1.99 2.11 2c1aA1 GLU 331 HG2 0.04 -0.05 -0.26 -0.04 2.34 2.03 2c1aA1 GLU 331 HG3 0.03 0.16 -0.10 -0.04 2.34 2.39 2c1aA1 GLU 332 H 0.04 0.10 0.21 -0.55 8.60 8.41 2c1aA1 GLU 332 HA 0.04 0.06 0.55 -0.75 4.29 4.19 2c1aA1 GLU 332 HB2 0.03 -0.02 0.10 -0.04 2.09 2.16 2c1aA1 GLU 332 HB3 0.03 0.01 0.01 -0.04 1.99 2.00 2c1aA1 GLU 332 HG2 0.05 0.06 0.12 -0.04 2.34 2.52 2c1aA1 GLU 332 HG3 0.03 0.05 0.05 -0.04 2.34 2.43 2c1aA1 GLU 333 H 0.02 0.25 0.13 -0.55 8.60 8.46 2c1aA1 GLU 333 HA 0.02 0.10 0.70 -0.75 4.29 4.35 2c1aA1 GLU 333 HB2 0.02 0.07 -0.16 -0.04 2.09 1.97 2c1aA1 GLU 333 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.93 2c1aA1 GLU 333 HG2 0.01 0.13 -0.13 -0.04 2.34 2.30 2c1aA1 GLU 333 HG3 0.01 -0.11 0.05 -0.04 2.34 2.25 2c1aA1 GLU 334 H 0.02 0.11 0.07 -0.55 8.60 8.25 2c1aA1 GLU 334 HA 0.02 0.03 0.31 -0.75 4.29 3.90 2c1aA1 GLU 334 HB2 0.02 0.05 -0.05 -0.04 2.09 2.07 2c1aA1 GLU 334 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 2c1aA1 GLU 334 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 2c1aA1 GLU 334 HG3 0.02 -0.06 -0.34 -0.04 2.34 1.91 2c1aA1 ILE 335 H 0.03 0.15 0.11 -0.55 8.25 8.00 2c1aA1 ILE 335 HA 0.03 0.16 0.82 -0.75 4.18 4.43 2c1aA1 ILE 335 HB 0.06 -0.01 0.15 -0.04 1.89 2.05 2c1aA1 ILE 335 HG12 0.05 0.02 -0.03 -0.04 1.49 1.49 2c1aA1 ILE 335 HG13 0.08 -0.02 -0.04 -0.04 1.21 1.19 2c1aA1 ILE 335 HG23 0.12 -0.02 -0.20 -0.04 0.93 0.80 2c1aA1 ILE 335 HD13 0.02 0.04 -0.09 -0.04 0.88 0.82 2c1aA1 ARG 336 H 0.02 0.24 -0.04 -0.55 8.46 8.12 2c1aA1 ARG 336 HA 0.03 0.15 0.76 -0.75 4.34 4.53 2c1aA1 ARG 336 HB2 0.01 0.03 -0.01 -0.04 1.90 1.90 2c1aA1 ARG 336 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.73 2c1aA1 ARG 336 HG2 0.02 0.01 -0.05 -0.04 1.67 1.60 2c1aA1 ARG 336 HG3 0.01 0.02 -0.05 -0.04 1.67 1.61 2c1aA1 ARG 336 HD2 0.02 -0.07 -0.10 -0.04 3.22 3.03 2c1aA1 ARG 336 HD3 0.02 0.04 0.00 -0.04 3.22 3.24 2c1aA1 VAL 337 H 0.04 0.28 0.07 -0.55 8.24 8.08 2c1aA1 VAL 337 HA 0.04 0.15 0.75 -0.75 4.13 4.32 2c1aA1 VAL 337 HB 0.05 0.09 0.11 -0.04 2.12 2.32 2c1aA1 VAL 337 HG13 0.05 -0.03 0.05 -0.04 0.97 1.00 2c1aA1 VAL 337 HG23 0.10 0.01 -0.15 -0.04 0.95 0.87 2c1aA1 ILE 339 HA 0.02 -0.04 0.08 -0.75 4.18 3.49 2c1aA1 ILE 339 HB 0.02 -0.01 0.12 -0.04 1.89 1.98 2c1aA1 ILE 339 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.41 2c1aA1 ILE 339 HG13 0.01 -0.00 -0.27 -0.04 1.21 0.91 2c1aA1 ILE 339 HG23 0.02 0.00 0.12 -0.04 0.93 1.03 2c1aA1 ILE 339 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 2c1aA1 ASN 340 H 0.01 0.24 0.18 -0.55 8.53 8.41 2c1aA1 ASN 340 HA 0.01 0.14 0.93 -0.75 4.76 5.09 2c1aA1 ASN 340 HB2 0.01 -0.02 0.04 -0.04 2.88 2.87 2c1aA1 ASN 340 HB3 0.01 0.03 0.00 -0.04 2.79 2.79 2c1aA1 ASN 340 HD21 0.01 0.01 -0.07 -0.04 7.03 6.94 2c1aA1 ASN 340 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.69 2c1aA1 GLU 341 H 0.02 0.14 0.13 -0.55 8.60 8.34 2c1aA1 GLU 341 HA 0.02 0.05 0.53 -0.75 4.29 4.14 2c1aA1 GLU 341 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 2c1aA1 GLU 341 HB3 0.02 -0.05 0.10 -0.04 1.99 2.02 2c1aA1 GLU 341 HG2 0.03 0.08 -0.23 -0.04 2.34 2.18 2c1aA1 GLU 341 HG3 0.03 0.02 -0.04 -0.04 2.34 2.31 2c1aA1 LYS 342 H 0.01 0.67 0.41 -0.55 8.42 8.95 2c1aA1 LYS 342 HA 0.02 0.08 0.91 -0.75 4.32 4.58 2c1aA1 LYS 342 HB2 -0.00 0.07 0.24 -0.04 1.87 2.14 2c1aA1 LYS 342 HB3 0.02 -0.09 0.12 -0.04 1.79 1.80 2c1aA1 LYS 342 HG2 0.00 0.19 0.06 -0.04 1.46 1.67 2c1aA1 LYS 342 HG3 -0.00 -0.09 0.08 -0.04 1.46 1.41 2c1aA1 LYS 342 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 2c1aA1 LYS 342 HD3 0.01 0.07 -0.33 -0.04 1.68 1.39 2c1aA1 LYS 342 HE2 0.01 0.16 -0.07 -0.04 2.99 3.05 2c1aA1 LYS 342 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.89 2c1aA1 CYS 343 H 0.04 0.19 0.13 -0.55 8.50 8.31 2c1aA1 CYS 343 HA 0.05 0.00 0.30 -0.75 4.58 4.18 2c1aA1 CYS 343 HB2 0.27 0.18 -0.29 -0.04 2.97 3.09 2c1aA1 CYS 343 HB3 0.22 -0.04 0.07 -0.04 2.97 3.18 2c1aA1 GLY 344 H 0.04 0.11 -0.27 -0.55 8.43 7.77 2c1aA1 GLY 344 HA2 0.08 0.15 0.22 -0.51 4.01 3.95 2c1aA1 GLY 344 HA3 0.04 0.06 0.21 -0.51 4.01 3.81 2c1aA1 LYS 345 H 0.00 0.06 -0.11 -0.55 8.42 7.82 2c1aA1 LYS 345 HA -0.01 0.12 0.33 -0.75 4.32 4.01 2c1aA1 LYS 345 HB2 -0.04 -0.01 -0.01 -0.04 1.87 1.77 2c1aA1 LYS 345 HB3 -0.03 0.08 0.02 -0.04 1.79 1.82 2c1aA1 LYS 345 HG2 -0.00 -0.13 0.06 -0.04 1.46 1.35 2c1aA1 LYS 345 HG3 -0.02 0.04 0.02 -0.04 1.46 1.46 2c1aA1 LYS 345 HD2 -0.01 0.05 -0.00 -0.04 1.69 1.69 2c1aA1 LYS 345 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 2c1aA1 LYS 345 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 2c1aA1 LYS 345 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 2c1aA1 GLU 346 H -0.09 0.02 -0.23 -0.55 8.60 7.75 2c1aA1 GLU 346 HA -0.25 0.07 0.37 -0.75 4.29 3.72 2c1aA1 GLU 346 HB2 -0.42 0.11 0.07 -0.04 2.09 1.80 2c1aA1 GLU 346 HB3 -0.89 -0.01 -0.00 -0.04 1.99 1.04 2c1aA1 GLU 346 HG2 -0.22 0.02 0.03 -0.04 2.34 2.13 2c1aA1 GLU 346 HG3 -0.19 0.03 0.03 -0.04 2.34 2.17 2c1aA1 PHE 347 H 0.01 0.37 -0.41 -0.55 8.34 7.76 2c1aA1 PHE 347 HA 0.03 0.14 0.70 -0.75 4.62 4.73 2c1aA1 PHE 347 HB2 -0.05 0.16 0.01 -0.04 3.15 3.23 2c1aA1 PHE 347 HB3 -0.05 -0.13 0.10 -0.04 3.06 2.94 2c1aA1 PHE 347 HD2 -0.04 0.14 -0.05 -0.04 7.28 7.29 2c1aA1 PHE 347 HE2 -0.09 0.02 -0.06 -0.04 7.38 7.22 2c1aA1 PHE 347 HZ -0.12 -0.04 -0.10 -0.04 7.32 7.01 2c1aA1 SER 348 H 0.03 0.38 -0.31 -0.55 8.46 8.01 2c1aA1 SER 348 HA 0.08 0.03 0.30 -0.75 4.49 4.15 2c1aA1 SER 348 HB2 0.02 0.04 0.17 -0.04 3.95 4.13 2c1aA1 SER 348 HB3 0.01 0.01 0.10 -0.04 3.93 4.00 2c1aA1 GLU 349 H 0.06 0.13 -0.25 -0.55 8.60 7.99 2c1aA1 GLU 349 HA 0.03 0.20 0.53 -0.75 4.29 4.29 2c1aA1 GLU 349 HB2 -0.04 0.09 0.08 -0.04 2.09 2.19 2c1aA1 GLU 349 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 2c1aA1 GLU 349 HG2 0.04 -0.04 -0.07 -0.04 2.34 2.23 2c1aA1 GLU 349 HG3 0.02 -0.03 -0.40 -0.04 2.34 1.89 2c1aA1 PHE 350 H 0.27 0.54 -0.38 -0.55 8.34 8.21 2c1aA1 PHE 350 HA 0.03 0.09 0.14 -0.75 4.62 4.12 2c1aA1 PHE 350 HB2 0.14 -0.06 0.03 -0.04 3.15 3.22 2c1aA1 PHE 350 HB3 0.07 0.09 0.05 -0.04 3.06 3.23 2c1aA1 PHE 350 HD2 0.04 -0.01 -0.09 -0.04 7.28 7.18 2c1aA1 PHE 350 HE2 -0.05 0.03 0.01 -0.04 7.38 7.33 2c1aA1 PHE 350 HZ -0.09 -0.02 -0.14 -0.04 7.32 7.03