============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. TYR 11 0.840 60.959 18.651 64.842 -99.200 -91.000 HIS 12 0.900 64.694 24.788 63.670 -99.200 -91.000 PHE 15 1.000 62.271 18.882 53.826 -99.200 -91.000 PHE 18 1.000 55.463 21.815 45.794 -99.200 -91.000 PHE 34 1.000 55.648 22.631 36.102 -99.200 -91.000 HIS 35 0.900 61.357 31.379 35.983 -99.200 -91.000 PHE 37 1.000 57.651 23.882 40.922 -99.200 -91.000 PHE 53 1.000 46.616 19.727 46.743 -99.200 -91.000 HIS 59 0.900 56.792 28.284 29.094 -99.200 -91.000 PHE 64 1.000 50.958 37.614 32.642 -99.200 -91.000 TYR 71 0.840 49.179 15.405 43.270 -99.200 -91.000 TRP 87 1.040 57.739 15.857 51.795 -99.200 -91.000 TRP6 87 1.020 55.485 16.579 51.695 -99.200 -91.000 TRP 101 1.040 44.223 24.132 34.165 -99.200 -91.000 TRP6 101 1.020 41.936 23.752 34.638 -99.200 -91.000 TYR 115 0.840 34.331 17.790 47.833 -99.200 -91.000 PHE 117 1.000 35.348 24.180 45.979 -99.200 -91.000 TRP 120 1.040 41.359 27.499 32.735 -99.200 -91.000 TRP6 120 1.020 40.075 28.746 31.172 -99.200 -91.000 TYR 125 0.840 40.756 36.391 27.430 -99.200 -91.000 TRP 146 1.040 32.009 29.755 28.821 -99.200 -91.000 TRP6 146 1.020 31.479 29.296 31.085 -99.200 -91.000 HIS 151 0.900 35.371 29.776 32.866 -99.200 -91.000 TYR 153 0.840 37.353 24.524 35.205 -99.200 -91.000 TRP 164 1.040 44.526 14.832 42.677 -99.200 -91.000 TRP6 164 1.020 43.364 15.936 44.414 -99.200 -91.000 TRP 179 1.040 31.247 38.784 40.496 -99.200 -91.000 TRP6 179 1.020 32.478 38.082 42.389 -99.200 -91.000 TRP 181 1.040 40.933 38.634 39.841 -99.200 -91.000 TRP6 181 1.020 42.628 37.569 38.570 -99.200 -91.000 TRP 216 1.040 29.958 21.938 46.014 -99.200 -91.000 TRP6 216 1.020 31.445 21.798 47.843 -99.200 -91.000 TYR 239 0.840 39.851 35.423 62.479 -99.200 -91.000 TYR 249 0.840 47.894 48.077 60.190 -99.200 -91.000 PHE 259 1.000 31.571 35.563 57.931 -99.200 -91.000 PHE 262 1.000 35.676 40.776 55.574 -99.200 -91.000 TYR 280 0.840 48.244 22.690 67.394 -99.200 -91.000 PHE 290 1.000 47.356 35.806 60.038 -99.200 -91.000 TYR 307 0.840 47.679 30.930 73.956 -99.200 -91.000 PHE 314 1.000 45.880 35.226 65.530 -99.200 -91.000 TYR 316 0.840 57.456 39.723 67.663 -99.200 -91.000 HIS 330 0.900 67.199 37.138 49.235 -99.200 -91.000 TYR 334 0.840 49.982 34.624 47.352 -99.200 -91.000 TYR 342 0.840 50.397 14.456 68.946 -99.200 -91.000 PHE 352 1.000 66.670 30.478 44.306 -99.200 -91.000 PHE 353 1.000 64.517 41.286 44.447 -99.200 -91.000 TYR 362 0.840 65.328 30.809 37.535 -99.200 -91.000 TRP 367 1.040 57.478 19.953 54.885 -99.200 -91.000 TRP6 367 1.020 55.176 20.244 55.383 -99.200 -91.000 PHE 370 1.000 56.100 26.360 62.371 -99.200 -91.000 TRP 374 1.040 61.289 27.130 66.336 -99.200 -91.000 TRP6 374 1.020 60.265 28.666 64.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xcyA1 ILE 1 HA -0.19 -0.03 0.15 -0.75 4.18 3.36 2xcyA1 ILE 1 HB -0.07 -0.03 -0.06 -0.04 1.89 1.70 2xcyA1 ILE 1 HG12 -0.06 0.00 0.03 -0.04 1.49 1.42 2xcyA1 ILE 1 HG13 -0.07 -0.01 0.05 -0.04 1.21 1.13 2xcyA1 ILE 1 HG23 -0.06 -0.00 0.00 -0.04 0.93 0.83 2xcyA1 ILE 1 HD13 -0.04 -0.00 0.00 -0.04 0.88 0.80 2xcyA1 ASN 2 H -0.09 0.15 0.08 -0.55 8.53 8.12 2xcyA1 ASN 2 HA -0.07 0.06 0.61 -0.75 4.76 4.60 2xcyA1 ASN 2 HB2 -0.05 -0.00 0.08 -0.04 2.88 2.87 2xcyA1 ASN 2 HB3 -0.03 -0.02 -0.03 -0.04 2.79 2.66 2xcyA1 ASN 2 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.90 2xcyA1 ASN 2 HD22 -0.04 0.05 -0.08 -0.04 7.74 7.63 2xcyA1 ASP 3 H -0.04 0.22 0.13 -0.55 8.40 8.16 2xcyA1 ASP 3 HA -0.01 0.28 0.77 -0.75 4.63 4.92 2xcyA1 ASP 3 HB2 -0.06 0.13 -0.09 -0.04 2.71 2.66 2xcyA1 ASP 3 HB3 0.05 -0.05 0.13 -0.04 2.70 2.78 2xcyA1 PRO 4 HA 0.01 0.07 0.40 -0.51 4.44 4.41 2xcyA1 PRO 4 HB2 0.02 0.04 -0.02 -0.04 2.28 2.27 2xcyA1 PRO 4 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2xcyA1 PRO 4 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 2xcyA1 PRO 4 HG3 0.03 0.11 0.06 -0.04 2.03 2.19 2xcyA1 PRO 4 HD2 0.04 0.19 0.22 -0.04 3.68 4.08 2xcyA1 PRO 4 HD3 0.01 0.17 0.03 -0.04 3.65 3.82 2xcyA1 ALA 5 H 0.05 0.15 -0.37 -0.55 8.40 7.68 2xcyA1 ALA 5 HA 0.05 0.07 0.30 -0.75 4.34 4.00 2xcyA1 ALA 5 HB3 0.06 0.01 -0.02 -0.04 1.41 1.41 2xcyA1 LYS 6 H 0.04 0.39 -0.37 -0.55 8.42 7.93 2xcyA1 LYS 6 HA 0.05 0.07 0.30 -0.75 4.32 3.99 2xcyA1 LYS 6 HB2 0.03 -0.02 0.09 -0.04 1.87 1.93 2xcyA1 LYS 6 HB3 0.02 0.01 0.02 -0.04 1.79 1.79 2xcyA1 LYS 6 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 2xcyA1 LYS 6 HG3 0.02 -0.01 -0.08 -0.04 1.46 1.35 2xcyA1 LYS 6 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 2xcyA1 LYS 6 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.56 2xcyA1 LYS 6 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.87 2xcyA1 LYS 6 HE3 -0.01 0.30 -0.02 -0.04 2.99 3.22 2xcyA1 SER 7 H 0.03 0.32 -0.36 -0.55 8.46 7.91 2xcyA1 SER 7 HA 0.02 0.00 0.46 -0.75 4.49 4.22 2xcyA1 SER 7 HB2 0.02 0.00 0.10 -0.04 3.95 4.03 2xcyA1 SER 7 HB3 0.02 0.00 0.05 -0.04 3.93 3.96 2xcyA1 ALA 8 H 0.05 0.22 -0.28 -0.55 8.40 7.85 2xcyA1 ALA 8 HA 0.04 -0.00 0.47 -0.75 4.34 4.09 2xcyA1 ALA 8 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 2xcyA1 ALA 9 H 0.07 0.03 0.12 -0.55 8.40 8.07 2xcyA1 ALA 9 HA 0.09 0.15 0.54 -0.75 4.34 4.36 2xcyA1 ALA 9 HB3 0.09 -0.00 0.09 -0.04 1.41 1.54 2xcyA1 PRO 10 HA 0.27 -0.16 0.33 -0.51 4.44 4.37 2xcyA1 PRO 10 HB2 0.26 0.01 -0.05 -0.04 2.28 2.46 2xcyA1 PRO 10 HB3 0.28 0.04 -0.07 -0.04 2.02 2.23 2xcyA1 PRO 10 HG2 0.11 0.01 0.05 -0.04 2.03 2.16 2xcyA1 PRO 10 HG3 0.10 0.13 -0.01 -0.04 2.03 2.21 2xcyA1 PRO 10 HD2 0.10 0.02 0.20 -0.04 3.68 3.96 2xcyA1 PRO 10 HD3 0.09 0.34 0.24 -0.04 3.65 4.28 2xcyA1 TYR 11 H 0.41 -0.00 0.22 -0.55 8.29 8.37 2xcyA1 TYR 11 HA 0.08 0.21 0.83 -0.75 4.56 4.92 2xcyA1 TYR 11 HB2 0.08 0.11 -0.11 -0.04 3.06 3.10 2xcyA1 TYR 11 HB3 0.10 -0.14 0.09 -0.04 2.98 2.99 2xcyA1 TYR 11 HD2 0.01 -0.07 -0.26 -0.04 7.15 6.80 2xcyA1 TYR 11 HE2 -0.01 -0.01 -0.16 -0.04 6.85 6.62 2xcyA1 HIS 12 H -0.70 0.30 0.16 -0.55 8.41 7.63 2xcyA1 HIS 12 HA -0.36 0.32 0.60 -0.75 4.63 4.43 2xcyA1 HIS 12 HB2 -0.84 0.10 0.16 -0.04 3.26 2.63 2xcyA1 HIS 12 HB3 -1.24 -0.05 -0.06 -0.04 3.20 1.81 2xcyA1 HIS 12 HD2 0.13 -0.05 -0.13 -0.04 6.97 6.88 2xcyA1 HIS 12 HE1 -0.05 0.00 -0.05 -0.04 7.75 7.62 2xcyA1 ASP 13 H -0.20 0.69 0.39 -0.55 8.40 8.73 2xcyA1 ASP 13 HA -0.16 0.08 0.35 -0.75 4.63 4.15 2xcyA1 ASP 13 HB2 -0.26 -0.03 -0.02 -0.04 2.71 2.36 2xcyA1 ASP 13 HB3 0.07 0.05 0.05 -0.04 2.70 2.83 2xcyA1 GLU 14 H 0.07 0.27 0.21 -0.55 8.60 8.60 2xcyA1 GLU 14 HA -0.24 0.36 0.97 -0.75 4.29 4.62 2xcyA1 GLU 14 HB2 -0.08 -0.03 -0.05 -0.04 2.09 1.89 2xcyA1 GLU 14 HB3 -0.13 0.03 -0.12 -0.04 1.99 1.73 2xcyA1 GLU 14 HG2 0.03 -0.06 -0.07 -0.04 2.34 2.20 2xcyA1 GLU 14 HG3 -0.03 0.20 -0.19 -0.04 2.34 2.28 2xcyA1 PHE 15 H -0.33 0.66 0.33 -0.55 8.34 8.45 2xcyA1 PHE 15 HA 0.03 0.06 0.46 -0.75 4.62 4.42 2xcyA1 PHE 15 HB2 0.04 0.07 0.12 -0.04 3.15 3.33 2xcyA1 PHE 15 HB3 0.05 0.07 0.10 -0.04 3.06 3.23 2xcyA1 PHE 15 HD2 0.06 0.18 -0.33 -0.04 7.28 7.14 2xcyA1 PHE 15 HE2 0.10 0.13 -0.26 -0.04 7.38 7.30 2xcyA1 PHE 15 HZ 0.65 0.13 -0.49 -0.04 7.32 7.57 2xcyA1 PRO 16 HA 0.05 0.02 0.60 -0.51 4.44 4.60 2xcyA1 PRO 16 HB2 0.07 0.06 -0.06 -0.04 2.28 2.32 2xcyA1 PRO 16 HB3 0.08 0.02 -0.03 -0.04 2.02 2.04 2xcyA1 PRO 16 HG2 0.09 0.10 -0.01 -0.04 2.03 2.16 2xcyA1 PRO 16 HG3 0.07 -0.01 -0.05 -0.04 2.03 2.00 2xcyA1 PRO 16 HD2 0.18 0.12 0.19 -0.04 3.68 4.12 2xcyA1 PRO 16 HD3 0.14 0.10 0.15 -0.04 3.65 4.00 2xcyA1 LEU 17 H -0.02 0.54 0.42 -0.55 8.37 8.76 2xcyA1 LEU 17 HA -0.27 0.21 0.87 -0.75 4.35 4.40 2xcyA1 LEU 17 HB2 -0.44 0.01 -0.07 -0.04 1.64 1.11 2xcyA1 LEU 17 HB3 -0.26 0.00 -0.09 -0.04 1.64 1.25 2xcyA1 LEU 17 HG -1.34 -0.02 -0.22 -0.04 1.64 0.03 2xcyA1 LEU 17 HD13 -1.24 0.01 -0.02 -0.04 0.93 -0.36 2xcyA1 LEU 17 HD23 -1.70 -0.01 -0.16 -0.04 0.89 -1.03 2xcyA1 PHE 18 H 0.05 0.43 0.21 -0.55 8.34 8.48 2xcyA1 PHE 18 HA -0.50 0.19 0.86 -0.75 4.62 4.42 2xcyA1 PHE 18 HB2 -0.22 -0.10 0.12 -0.04 3.15 2.91 2xcyA1 PHE 18 HB3 -1.10 0.03 -0.06 -0.04 3.06 1.90 2xcyA1 PHE 18 HD2 -0.59 -0.02 -0.20 -0.04 7.28 6.42 2xcyA1 PHE 18 HE2 -0.27 -0.03 -0.32 -0.04 7.38 6.72 2xcyA1 PHE 18 HZ -0.21 0.10 -0.39 -0.04 7.32 6.78 2xcyA1 ARG 19 H -0.16 0.21 0.03 -0.55 8.46 8.00 2xcyA1 ARG 19 HA 0.14 0.02 0.62 -0.75 4.34 4.36 2xcyA1 ARG 19 HB2 0.02 -0.05 0.19 -0.04 1.90 2.02 2xcyA1 ARG 19 HB3 0.05 0.17 -0.03 -0.04 1.80 1.96 2xcyA1 ARG 19 HG2 0.03 -0.06 -0.20 -0.04 1.67 1.41 2xcyA1 ARG 19 HG3 -0.06 -0.08 -0.34 -0.04 1.67 1.14 2xcyA1 ARG 19 HD2 -0.02 -0.05 -0.07 -0.04 3.22 3.04 2xcyA1 ARG 19 HD3 -0.03 0.10 0.02 -0.04 3.22 3.27 2xcyA1 SER 20 H 0.24 0.06 0.15 -0.55 8.46 8.36 2xcyA1 SER 20 HA 0.29 0.17 0.32 -0.75 4.49 4.50 2xcyA1 SER 20 HB2 0.07 0.05 0.20 -0.04 3.95 4.24 2xcyA1 SER 20 HB3 0.25 0.28 0.04 -0.04 3.93 4.45 2xcyA1 ALA 21 H -0.02 0.45 0.27 -0.55 8.40 8.56 2xcyA1 ALA 21 HA -0.03 0.07 0.22 -0.75 4.34 3.84 2xcyA1 ALA 21 HB3 -0.01 0.02 0.05 -0.04 1.41 1.44 2xcyA1 ASN 22 H -0.71 0.01 -0.43 -0.55 8.53 6.86 2xcyA1 ASN 22 HA -0.48 0.13 0.42 -0.75 4.76 4.08 2xcyA1 ASN 22 HB2 -0.72 -0.00 0.07 -0.04 2.88 2.18 2xcyA1 ASN 22 HB3 -2.10 -0.03 0.03 -0.04 2.79 0.65 2xcyA1 ASN 22 HD21 -2.72 -0.03 -0.04 -0.04 7.03 4.20 2xcyA1 ASN 22 HD22 -0.91 -0.02 0.01 -0.04 7.74 6.79 2xcyA1 ALA 24 HA -0.03 -0.10 0.15 -0.75 4.34 3.61 2xcyA1 ALA 24 HB3 -0.01 -0.03 0.04 -0.04 1.41 1.37 2xcyA1 SER 25 H -0.02 -0.00 0.05 -0.55 8.46 7.94 2xcyA1 SER 25 HA -0.01 -0.03 0.33 -0.75 4.49 4.02 2xcyA1 SER 25 HB2 -0.01 0.14 -0.05 -0.04 3.95 3.99 2xcyA1 SER 25 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 2xcyA1 PRO 26 HA 0.05 0.15 0.33 -0.51 4.44 4.46 2xcyA1 PRO 26 HB2 0.07 0.00 -0.18 -0.04 2.28 2.13 2xcyA1 PRO 26 HB3 -0.01 0.16 -0.09 -0.04 2.02 2.04 2xcyA1 PRO 26 HG2 0.02 -0.05 -0.05 -0.04 2.03 1.90 2xcyA1 PRO 26 HG3 -0.02 0.05 -0.01 -0.04 2.03 2.02 2xcyA1 PRO 26 HD2 -0.01 -0.06 0.11 -0.04 3.68 3.68 2xcyA1 PRO 26 HD3 -0.03 0.10 -0.11 -0.04 3.65 3.57 2xcyA1 ASP 27 H 0.17 0.51 0.24 -0.55 8.40 8.77 2xcyA1 ASP 27 HA 0.04 0.05 0.64 -0.75 4.63 4.60 2xcyA1 ASP 27 HB2 -0.05 0.01 0.18 -0.04 2.71 2.81 2xcyA1 ASP 27 HB3 -0.04 -0.04 -0.02 -0.04 2.70 2.56 2xcyA1 LYS 28 H 0.08 0.23 0.22 -0.55 8.42 8.40 2xcyA1 LYS 28 HA 0.26 0.16 0.79 -0.75 4.32 4.78 2xcyA1 LYS 28 HB2 0.05 -0.04 -0.09 -0.04 1.87 1.75 2xcyA1 LYS 28 HB3 0.04 0.03 -0.26 -0.04 1.79 1.56 2xcyA1 LYS 28 HG2 0.05 -0.08 -0.19 -0.04 1.46 1.21 2xcyA1 LYS 28 HG3 0.07 0.09 -0.49 -0.04 1.46 1.09 2xcyA1 LYS 28 HD2 0.01 -0.03 -0.12 -0.04 1.69 1.51 2xcyA1 LYS 28 HD3 -0.00 0.10 -0.20 -0.04 1.68 1.53 2xcyA1 LYS 28 HE2 -0.01 -0.05 -0.09 -0.04 2.99 2.80 2xcyA1 LYS 28 HE3 0.00 0.02 -0.09 -0.04 2.99 2.88 2xcyA1 LEU 29 H 0.18 0.54 0.14 -0.55 8.37 8.69 2xcyA1 LEU 29 HA 0.08 0.28 0.55 -0.75 4.35 4.51 2xcyA1 LEU 29 HB2 0.08 -0.12 0.08 -0.04 1.64 1.65 2xcyA1 LEU 29 HB3 0.08 -0.11 0.08 -0.04 1.64 1.65 2xcyA1 LEU 29 HG 0.43 0.12 -0.07 -0.04 1.64 2.09 2xcyA1 LEU 29 HD13 0.21 -0.01 -0.10 -0.04 0.93 0.99 2xcyA1 LEU 29 HD23 0.14 0.03 -0.36 -0.04 0.89 0.65 2xcyA1 SER 30 H 0.03 0.24 0.18 -0.55 8.46 8.36 2xcyA1 SER 30 HA 0.01 0.14 0.42 -0.75 4.49 4.32 2xcyA1 SER 30 HB2 0.01 0.00 0.10 -0.04 3.95 4.02 2xcyA1 SER 30 HB3 0.01 0.09 0.15 -0.04 3.93 4.14 2xcyA1 THR 31 H 0.03 0.01 -0.40 -0.55 8.28 7.38 2xcyA1 THR 31 HA 0.01 0.14 0.53 -0.75 4.39 4.32 2xcyA1 THR 31 HB 0.01 0.03 0.08 -0.04 4.32 4.40 2xcyA1 THR 31 HG23 0.03 0.00 -0.00 -0.04 1.22 1.20 2xcyA1 GLY 32 H 0.01 0.57 -0.48 -0.55 8.43 7.99 2xcyA1 GLY 32 HA2 -0.00 0.08 0.20 -0.51 4.01 3.78 2xcyA1 GLY 32 HA3 -0.01 0.10 0.60 -0.51 4.01 4.19 2xcyA1 ILE 33 H -0.02 -0.08 -0.36 -0.55 8.25 7.24 2xcyA1 ILE 33 HA -0.13 0.07 0.47 -0.75 4.18 3.83 2xcyA1 ILE 33 HB -0.04 -0.13 0.06 -0.04 1.89 1.74 2xcyA1 ILE 33 HG12 -0.03 -0.01 -0.12 -0.04 1.49 1.29 2xcyA1 ILE 33 HG13 -0.02 -0.02 -0.03 -0.04 1.21 1.11 2xcyA1 ILE 33 HG23 -0.40 0.02 -0.14 -0.04 0.93 0.37 2xcyA1 ILE 33 HD13 -0.06 0.02 -0.02 -0.04 0.88 0.77 2xcyA1 GLY 34 H -0.25 0.11 0.20 -0.55 8.43 7.94 2xcyA1 GLY 34 HA2 -0.12 0.21 0.84 -0.51 4.01 4.43 2xcyA1 GLY 34 HA3 -0.13 0.04 0.28 -0.51 4.01 3.69 2xcyA1 PHE 35 H 0.04 0.32 0.09 -0.55 8.34 8.24 2xcyA1 PHE 35 HA -0.16 0.17 0.85 -0.75 4.62 4.72 2xcyA1 PHE 35 HB2 -0.83 0.03 -0.10 -0.04 3.15 2.22 2xcyA1 PHE 35 HB3 -0.57 0.13 -0.20 -0.04 3.06 2.38 2xcyA1 PHE 35 HD2 0.02 0.08 -0.40 -0.04 7.28 6.94 2xcyA1 PHE 35 HE2 0.06 -0.04 -0.12 -0.04 7.38 7.23 2xcyA1 PHE 35 HZ 0.06 -0.08 -0.15 -0.04 7.32 7.10 2xcyA1 HIS 36 H 0.06 0.57 0.15 -0.55 8.41 8.64 2xcyA1 HIS 36 HA 0.13 -0.07 0.54 -0.75 4.63 4.48 2xcyA1 HIS 36 HB2 -0.00 0.08 -0.07 -0.04 3.26 3.23 2xcyA1 HIS 36 HB3 -0.05 0.12 -0.25 -0.04 3.20 2.98 2xcyA1 HIS 36 HD2 -0.06 0.01 0.02 -0.04 6.97 6.89 2xcyA1 HIS 36 HE1 -0.36 0.04 -0.89 -0.04 7.75 6.49 2xcyA1 SER 37 H -0.01 0.56 0.00 -0.55 8.46 8.46 2xcyA1 SER 37 HA 0.05 0.18 1.01 -0.75 4.49 4.97 2xcyA1 SER 37 HB2 0.07 0.09 -0.05 -0.04 3.95 4.02 2xcyA1 SER 37 HB3 0.06 0.08 -0.01 -0.04 3.93 4.02 2xcyA1 PHE 38 H 0.19 0.72 0.26 -0.55 8.34 8.96 2xcyA1 PHE 38 HA -0.09 0.34 0.88 -0.75 4.62 5.00 2xcyA1 PHE 38 HB2 0.03 -0.05 0.01 -0.04 3.15 3.09 2xcyA1 PHE 38 HB3 -0.21 0.01 -0.09 -0.04 3.06 2.73 2xcyA1 PHE 38 HD2 -0.06 0.03 -0.31 -0.04 7.28 6.90 2xcyA1 PHE 38 HE2 -0.16 0.13 -0.20 -0.04 7.38 7.11 2xcyA1 PHE 38 HZ 0.26 0.20 -0.10 -0.04 7.32 7.64 2xcyA1 ARG 39 H -0.03 0.57 0.24 -0.55 8.46 8.68 2xcyA1 ARG 39 HA -0.04 0.15 0.72 -0.75 4.34 4.42 2xcyA1 ARG 39 HB2 -0.10 0.02 -0.04 -0.04 1.90 1.74 2xcyA1 ARG 39 HB3 -0.18 -0.06 0.09 -0.04 1.80 1.61 2xcyA1 ARG 39 HG2 -0.02 0.10 -0.03 -0.04 1.67 1.68 2xcyA1 ARG 39 HG3 -0.03 -0.03 -0.27 -0.04 1.67 1.29 2xcyA1 ARG 39 HD2 -0.04 -0.00 0.01 -0.04 3.22 3.14 2xcyA1 ARG 39 HD3 -0.11 0.10 -0.02 -0.04 3.22 3.16 2xcyA1 ILE 40 H -0.15 0.09 0.13 -0.55 8.25 7.77 2xcyA1 ILE 40 HA -0.01 0.05 0.37 -0.75 4.18 3.84 2xcyA1 ILE 40 HB -0.04 -0.00 0.16 -0.04 1.89 1.97 2xcyA1 ILE 40 HG12 -0.14 -0.09 -0.42 -0.04 1.49 0.80 2xcyA1 ILE 40 HG13 -0.08 -0.02 -0.04 -0.04 1.21 1.04 2xcyA1 ILE 40 HG23 0.11 0.01 0.06 -0.04 0.93 1.06 2xcyA1 ILE 40 HD13 -0.51 0.01 0.05 -0.04 0.88 0.39 2xcyA1 PRO 41 HA -0.06 0.35 0.56 -0.51 4.44 4.78 2xcyA1 PRO 41 HB2 0.08 0.03 -0.21 -0.04 2.28 2.13 2xcyA1 PRO 41 HB3 -0.01 -0.03 -0.14 -0.04 2.02 1.80 2xcyA1 PRO 41 HG2 0.11 0.07 -0.36 -0.04 2.03 1.81 2xcyA1 PRO 41 HG3 0.08 0.07 -0.38 -0.04 2.03 1.76 2xcyA1 PRO 41 HD2 0.12 -0.03 0.06 -0.04 3.68 3.79 2xcyA1 PRO 41 HD3 0.00 0.04 -0.11 -0.04 3.65 3.54 2xcyA1 ALA 42 H 0.11 0.50 0.31 -0.55 8.40 8.78 2xcyA1 ALA 42 HA 0.14 0.12 0.57 -0.75 4.34 4.42 2xcyA1 ALA 42 HB3 0.12 0.05 0.05 -0.04 1.41 1.59 2xcyA1 VAL 43 H 0.20 0.33 0.21 -0.55 8.24 8.44 2xcyA1 VAL 43 HA 0.28 0.32 1.05 -0.75 4.13 5.04 2xcyA1 VAL 43 HB 0.26 -0.07 -0.24 -0.04 2.12 2.04 2xcyA1 VAL 43 HG13 0.27 -0.01 -0.35 -0.04 0.97 0.84 2xcyA1 VAL 43 HG23 0.29 -0.01 -0.23 -0.04 0.95 0.96 2xcyA1 VAL 44 H 0.27 0.54 0.32 -0.55 8.24 8.82 2xcyA1 VAL 44 HA 0.18 0.19 0.73 -0.75 4.13 4.48 2xcyA1 VAL 44 HB 0.17 0.02 -0.02 -0.04 2.12 2.24 2xcyA1 VAL 44 HG13 0.19 -0.00 -0.12 -0.04 0.97 0.99 2xcyA1 VAL 44 HG23 0.34 -0.03 -0.12 -0.04 0.95 1.10 2xcyA1 ARG 45 H 0.11 0.20 0.19 -0.55 8.46 8.42 2xcyA1 ARG 45 HA 0.07 0.22 0.98 -0.75 4.34 4.85 2xcyA1 ARG 45 HB2 0.07 0.11 0.11 -0.04 1.90 2.16 2xcyA1 ARG 45 HB3 0.05 -0.04 0.18 -0.04 1.80 1.95 2xcyA1 ARG 45 HG2 0.01 0.12 -0.17 -0.04 1.67 1.59 2xcyA1 ARG 45 HG3 0.00 0.06 -0.14 -0.04 1.67 1.55 2xcyA1 ARG 45 HD2 -0.04 -0.09 -0.06 -0.04 3.22 3.00 2xcyA1 ARG 45 HD3 0.00 -0.04 0.04 -0.04 3.22 3.18 2xcyA1 THR 46 H 0.03 0.64 0.17 -0.55 8.28 8.58 2xcyA1 THR 46 HA 0.05 0.14 0.48 -0.75 4.39 4.30 2xcyA1 THR 46 HB 0.01 -0.04 0.14 -0.04 4.32 4.40 2xcyA1 THR 46 HG23 0.05 0.07 -0.11 -0.04 1.22 1.19 2xcyA1 THR 47 H 0.01 0.14 0.14 -0.55 8.28 8.02 2xcyA1 THR 47 HA 0.00 0.19 0.40 -0.75 4.39 4.22 2xcyA1 THR 47 HB -0.00 0.05 0.10 -0.04 4.32 4.42 2xcyA1 THR 47 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 2xcyA1 THR 48 H -0.02 -0.02 -0.26 -0.55 8.28 7.43 2xcyA1 THR 48 HA -0.03 0.18 0.63 -0.75 4.39 4.42 2xcyA1 THR 48 HB -0.04 0.02 0.09 -0.04 4.32 4.35 2xcyA1 THR 48 HG23 -0.03 0.00 0.01 -0.04 1.22 1.16 2xcyA1 GLY 49 H -0.02 0.28 -0.32 -0.55 8.43 7.82 2xcyA1 GLY 49 HA2 -0.04 0.05 0.29 -0.51 4.01 3.80 2xcyA1 GLY 49 HA3 -0.05 0.28 0.87 -0.51 4.01 4.60 2xcyA1 ARG 50 H -0.04 -0.09 -0.09 -0.55 8.46 7.68 2xcyA1 ARG 50 HA -0.11 0.10 0.48 -0.75 4.34 4.06 2xcyA1 ARG 50 HB2 -0.06 -0.08 0.03 -0.04 1.90 1.76 2xcyA1 ARG 50 HB3 -0.03 -0.06 -0.01 -0.04 1.80 1.65 2xcyA1 ARG 50 HG2 -0.09 0.02 -0.01 -0.04 1.67 1.55 2xcyA1 ARG 50 HG3 -0.12 0.11 -0.11 -0.04 1.67 1.51 2xcyA1 ARG 50 HD2 -0.02 0.13 -0.00 -0.04 3.22 3.29 2xcyA1 ARG 50 HD3 -0.03 0.10 -0.04 -0.04 3.22 3.20 2xcyA1 ILE 51 H -0.21 0.09 0.25 -0.55 8.25 7.82 2xcyA1 ILE 51 HA 0.02 0.28 1.08 -0.75 4.18 4.81 2xcyA1 ILE 51 HB -0.39 -0.11 0.05 -0.04 1.89 1.40 2xcyA1 ILE 51 HG12 0.04 0.10 -0.12 -0.04 1.49 1.47 2xcyA1 ILE 51 HG13 -0.10 -0.04 -0.11 -0.04 1.21 0.92 2xcyA1 ILE 51 HG23 0.12 0.03 -0.26 -0.04 0.93 0.78 2xcyA1 ILE 51 HD13 0.15 -0.03 -0.21 -0.04 0.88 0.75 2xcyA1 LEU 52 H 0.10 0.78 0.32 -0.55 8.37 9.02 2xcyA1 LEU 52 HA 0.05 0.22 1.01 -0.75 4.35 4.88 2xcyA1 LEU 52 HB2 0.20 -0.05 0.09 -0.04 1.64 1.84 2xcyA1 LEU 52 HB3 -0.19 0.04 -0.08 -0.04 1.64 1.37 2xcyA1 LEU 52 HG 0.11 -0.04 -0.25 -0.04 1.64 1.42 2xcyA1 LEU 52 HD13 0.31 -0.03 -0.20 -0.04 0.93 0.97 2xcyA1 LEU 52 HD23 0.12 0.07 -0.20 -0.04 0.89 0.84 2xcyA1 ALA 53 H 0.03 0.73 0.31 -0.55 8.40 8.93 2xcyA1 ALA 53 HA 0.08 0.26 1.03 -0.75 4.34 4.95 2xcyA1 ALA 53 HB3 -0.03 -0.01 -0.03 -0.04 1.41 1.30 2xcyA1 PHE 54 H 0.24 0.92 0.43 -0.55 8.34 9.38 2xcyA1 PHE 54 HA 0.07 0.23 1.11 -0.75 4.62 5.28 2xcyA1 PHE 54 HB2 -0.03 -0.00 0.04 -0.04 3.15 3.12 2xcyA1 PHE 54 HB3 -0.09 0.02 0.05 -0.04 3.06 3.01 2xcyA1 PHE 54 HD2 -0.12 0.11 -0.20 -0.04 7.28 7.03 2xcyA1 PHE 54 HE2 -0.50 -0.03 -0.21 -0.04 7.38 6.60 2xcyA1 PHE 54 HZ 0.30 -0.08 -0.20 -0.04 7.32 7.29 2xcyA1 ALA 55 H -0.01 0.63 0.32 -0.55 8.40 8.80 2xcyA1 ALA 55 HA -0.15 0.31 0.43 -0.75 4.34 4.17 2xcyA1 ALA 55 HB3 -0.73 -0.00 -0.23 -0.04 1.41 0.41 2xcyA1 GLU 56 H -0.08 0.72 0.32 -0.55 8.60 9.01 2xcyA1 GLU 56 HA -0.03 0.19 0.98 -0.75 4.29 4.67 2xcyA1 GLU 56 HB2 -0.06 0.01 0.14 -0.04 2.09 2.14 2xcyA1 GLU 56 HB3 -0.04 0.00 -0.07 -0.04 1.99 1.84 2xcyA1 GLU 56 HG2 0.02 0.18 0.16 -0.04 2.34 2.65 2xcyA1 GLU 56 HG3 -0.01 0.03 0.10 -0.04 2.34 2.42 2xcyA1 GLY 57 H -0.14 0.90 0.37 -0.55 8.43 9.00 2xcyA1 GLY 57 HA2 -0.57 0.17 0.85 -0.51 4.01 3.95 2xcyA1 GLY 57 HA3 -1.07 -0.05 0.34 -0.51 4.01 2.72 2xcyA1 ARG 58 H -0.24 0.70 0.19 -0.55 8.46 8.56 2xcyA1 ARG 58 HA -0.02 0.09 0.76 -0.75 4.34 4.42 2xcyA1 ARG 58 HB2 -0.07 -0.06 0.15 -0.04 1.90 1.87 2xcyA1 ARG 58 HB3 -0.09 0.08 0.04 -0.04 1.80 1.79 2xcyA1 ARG 58 HG2 -0.07 -0.01 -0.23 -0.04 1.67 1.33 2xcyA1 ARG 58 HG3 -0.09 0.02 -0.22 -0.04 1.67 1.34 2xcyA1 ARG 58 HD2 -0.08 -0.08 -0.17 -0.04 3.22 2.86 2xcyA1 ARG 58 HD3 -0.11 0.19 -0.33 -0.04 3.22 2.93 2xcyA1 ARG 59 H -0.01 0.56 0.38 -0.55 8.46 8.83 2xcyA1 ARG 59 HA -0.13 0.08 0.34 -0.75 4.34 3.87 2xcyA1 ARG 59 HB2 -0.48 0.03 0.28 -0.04 1.90 1.69 2xcyA1 ARG 59 HB3 -0.89 -0.06 0.09 -0.04 1.80 0.90 2xcyA1 ARG 59 HG2 0.13 0.05 0.05 -0.04 1.67 1.87 2xcyA1 ARG 59 HG3 -0.06 -0.05 -0.03 -0.04 1.67 1.49 2xcyA1 ARG 59 HD2 -0.66 0.29 0.09 -0.04 3.22 2.89 2xcyA1 ARG 59 HD3 -0.21 -0.06 -0.03 -0.04 3.22 2.89 2xcyA1 HIS 60 H -0.13 0.08 0.05 -0.55 8.41 7.87 2xcyA1 HIS 60 HA -0.02 0.22 0.80 -0.75 4.63 4.87 2xcyA1 HIS 60 HB2 -0.08 -0.02 0.10 -0.04 3.26 3.23 2xcyA1 HIS 60 HB3 -0.07 -0.01 0.08 -0.04 3.20 3.16 2xcyA1 HIS 60 HD2 -0.02 -0.05 0.12 -0.04 6.97 6.97 2xcyA1 HIS 60 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.67 2xcyA1 THR 61 H -0.14 0.16 0.12 -0.55 8.28 7.87 2xcyA1 THR 61 HA -0.92 0.23 0.73 -0.75 4.39 3.68 2xcyA1 THR 61 HB -0.32 0.11 0.21 -0.04 4.32 4.28 2xcyA1 THR 61 HG23 -0.16 -0.00 -0.21 -0.04 1.22 0.81 2xcyA1 ASN 62 H -0.30 0.55 0.25 -0.55 8.53 8.49 2xcyA1 ASN 62 HA -0.06 0.17 0.72 -0.75 4.76 4.83 2xcyA1 ASN 62 HB2 -0.01 -0.03 0.11 -0.04 2.88 2.91 2xcyA1 ASN 62 HB3 0.05 0.12 0.02 -0.04 2.79 2.93 2xcyA1 ASN 62 HD21 -0.04 0.28 -0.01 -0.04 7.03 7.22 2xcyA1 ASN 62 HD22 0.02 0.45 0.03 -0.04 7.74 8.20 2xcyA1 GLN 63 H -0.28 -0.05 -0.30 -0.55 8.47 7.30 2xcyA1 GLN 63 HA -0.26 0.07 0.32 -0.75 4.36 3.73 2xcyA1 GLN 63 HB2 -0.71 0.09 0.03 -0.04 2.15 1.52 2xcyA1 GLN 63 HB3 -1.36 -0.12 0.05 -0.04 2.02 0.55 2xcyA1 GLN 63 HG2 -0.23 0.02 0.03 -0.04 2.40 2.18 2xcyA1 GLN 63 HG3 -0.25 -0.07 0.05 -0.04 2.39 2.08 2xcyA1 GLN 63 HE21 0.10 0.07 0.01 -0.04 6.97 7.12 2xcyA1 GLN 63 HE22 0.06 -0.01 0.01 -0.04 7.69 7.71 2xcyA1 ASP 64 H -0.23 0.06 0.14 -0.55 8.40 7.82 2xcyA1 ASP 64 HA -0.08 0.17 0.37 -0.75 4.63 4.34 2xcyA1 ASP 64 HB2 0.13 -0.12 0.05 -0.04 2.71 2.73 2xcyA1 ASP 64 HB3 0.13 0.03 0.08 -0.04 2.70 2.90 2xcyA1 PHE 65 H -0.81 -0.03 -0.36 -0.55 8.34 6.58 2xcyA1 PHE 65 HA -0.04 0.26 0.78 -0.75 4.62 4.87 2xcyA1 PHE 65 HB2 -0.03 0.13 0.08 -0.04 3.15 3.29 2xcyA1 PHE 65 HB3 0.00 -0.11 0.02 -0.04 3.06 2.92 2xcyA1 PHE 65 HD2 -0.04 0.02 -0.23 -0.04 7.28 6.99 2xcyA1 PHE 65 HE2 -0.05 0.07 -0.16 -0.04 7.38 7.20 2xcyA1 PHE 65 HZ -0.05 0.03 -0.07 -0.04 7.32 7.18 2xcyA1 GLY 66 H 0.14 0.18 0.09 -0.55 8.43 8.30 2xcyA1 GLY 66 HA2 0.09 0.08 0.37 -0.51 4.01 4.04 2xcyA1 GLY 66 HA3 0.06 0.05 0.74 -0.51 4.01 4.35 2xcyA1 ASP 67 H 0.10 -0.01 0.16 -0.55 8.40 8.09 2xcyA1 ASP 67 HA 0.06 0.28 0.25 -0.75 4.63 4.47 2xcyA1 ASP 67 HB2 0.13 -0.06 0.23 -0.04 2.71 2.98 2xcyA1 ASP 67 HB3 0.05 -0.12 0.26 -0.04 2.70 2.84 2xcyA1 ILE 68 H 0.07 0.64 0.31 -0.55 8.25 8.72 2xcyA1 ILE 68 HA 0.07 0.18 1.02 -0.75 4.18 4.70 2xcyA1 ILE 68 HB 0.01 -0.12 0.06 -0.04 1.89 1.80 2xcyA1 ILE 68 HG12 -0.04 -0.06 -0.16 -0.04 1.49 1.19 2xcyA1 ILE 68 HG13 -0.03 -0.08 -0.97 -0.04 1.21 0.09 2xcyA1 ILE 68 HG23 0.02 0.04 -0.25 -0.04 0.93 0.70 2xcyA1 ILE 68 HD13 -0.06 0.04 -0.35 -0.04 0.88 0.46 2xcyA1 ASN 69 H 0.15 0.58 0.36 -0.55 8.53 9.07 2xcyA1 ASN 69 HA 0.23 0.14 1.05 -0.75 4.76 5.43 2xcyA1 ASN 69 HB2 0.27 -0.01 0.09 -0.04 2.88 3.18 2xcyA1 ASN 69 HB3 0.14 0.01 0.06 -0.04 2.79 2.96 2xcyA1 ASN 69 HD21 0.15 0.01 -0.02 -0.04 7.03 7.13 2xcyA1 ASN 69 HD22 0.39 -0.03 -0.05 -0.04 7.74 8.01 2xcyA1 LEU 70 H 0.02 0.58 0.39 -0.55 8.37 8.81 2xcyA1 LEU 70 HA 0.01 0.26 1.00 -0.75 4.35 4.86 2xcyA1 LEU 70 HB2 0.05 0.01 0.03 -0.04 1.64 1.69 2xcyA1 LEU 70 HB3 -0.12 -0.23 0.21 -0.04 1.64 1.45 2xcyA1 LEU 70 HG -0.10 -0.05 -0.13 -0.04 1.64 1.31 2xcyA1 LEU 70 HD13 -0.04 0.02 -0.13 -0.04 0.93 0.75 2xcyA1 LEU 70 HD23 0.02 0.03 -0.18 -0.04 0.89 0.72 2xcyA1 VAL 71 H -0.01 0.70 0.42 -0.55 8.24 8.80 2xcyA1 VAL 71 HA 0.11 0.06 0.97 -0.75 4.13 4.51 2xcyA1 VAL 71 HB 0.05 0.09 0.11 -0.04 2.12 2.33 2xcyA1 VAL 71 HG13 -0.21 -0.02 -0.22 -0.04 0.97 0.48 2xcyA1 VAL 71 HG23 0.03 0.01 -0.20 -0.04 0.95 0.75 2xcyA1 TYR 72 H 0.04 0.58 0.30 -0.55 8.29 8.66 2xcyA1 TYR 72 HA 0.08 0.22 0.68 -0.75 4.56 4.78 2xcyA1 TYR 72 HB2 -0.48 0.14 0.02 -0.04 3.06 2.70 2xcyA1 TYR 72 HB3 -0.14 -0.01 -0.31 -0.04 2.98 2.48 2xcyA1 TYR 72 HD2 -0.06 -0.05 -0.41 -0.04 7.15 6.59 2xcyA1 TYR 72 HE2 0.18 0.09 -0.37 -0.04 6.85 6.70 2xcyA1 LYS 73 H 0.08 0.64 0.33 -0.55 8.42 8.91 2xcyA1 LYS 73 HA -0.20 0.15 0.57 -0.75 4.32 4.08 2xcyA1 LYS 73 HB2 -0.33 -0.07 -0.02 -0.04 1.87 1.41 2xcyA1 LYS 73 HB3 0.02 0.12 -0.04 -0.04 1.79 1.85 2xcyA1 LYS 73 HG2 -0.27 0.06 -0.29 -0.04 1.46 0.92 2xcyA1 LYS 73 HG3 -0.49 -0.13 -0.40 -0.04 1.46 0.40 2xcyA1 LYS 73 HD2 -1.05 -0.03 -0.10 -0.04 1.69 0.46 2xcyA1 LYS 73 HD3 -0.36 0.15 -0.06 -0.04 1.68 1.37 2xcyA1 LYS 73 HE2 -0.31 -0.17 -0.03 -0.04 2.99 2.45 2xcyA1 LYS 73 HE3 -0.69 -0.11 -0.01 -0.04 2.99 2.14 2xcyA1 ARG 74 H 0.03 0.20 0.13 -0.55 8.46 8.27 2xcyA1 ARG 74 HA 0.11 0.32 1.11 -0.75 4.34 5.13 2xcyA1 ARG 74 HB2 0.01 0.02 -0.07 -0.04 1.90 1.82 2xcyA1 ARG 74 HB3 0.02 0.01 0.09 -0.04 1.80 1.87 2xcyA1 ARG 74 HG2 0.33 -0.02 -0.20 -0.04 1.67 1.73 2xcyA1 ARG 74 HG3 0.17 -0.04 -0.12 -0.04 1.67 1.64 2xcyA1 ARG 74 HD2 0.11 0.09 -0.09 -0.04 3.22 3.29 2xcyA1 ARG 74 HD3 0.31 0.15 -0.42 -0.04 3.22 3.22 2xcyA1 THR 75 H -0.39 0.37 0.30 -0.55 8.28 8.01 2xcyA1 THR 75 HA -0.79 0.19 0.85 -0.75 4.39 3.89 2xcyA1 THR 75 HB -0.51 -0.12 0.18 -0.04 4.32 3.83 2xcyA1 THR 75 HG23 -1.38 0.03 0.03 -0.04 1.22 -0.15 2xcyA1 LYS 76 H -0.27 0.75 0.33 -0.55 8.42 8.67 2xcyA1 LYS 76 HA -0.09 0.08 0.36 -0.75 4.32 3.90 2xcyA1 LYS 76 HB2 -0.12 -0.05 0.08 -0.04 1.87 1.74 2xcyA1 LYS 76 HB3 -0.08 -0.06 -0.01 -0.04 1.79 1.60 2xcyA1 LYS 76 HG2 -0.06 -0.03 -0.10 -0.04 1.46 1.23 2xcyA1 LYS 76 HG3 -0.08 0.03 -0.48 -0.04 1.46 0.89 2xcyA1 LYS 76 HD2 -0.06 0.06 -0.02 -0.04 1.69 1.63 2xcyA1 LYS 76 HD3 -0.05 -0.11 -0.04 -0.04 1.68 1.44 2xcyA1 LYS 76 HE2 -0.03 -0.09 -0.07 -0.04 2.99 2.76 2xcyA1 LYS 76 HE3 -0.02 0.26 -0.28 -0.04 2.99 2.91 2xcyA1 THR 77 H -0.17 0.05 -0.07 -0.55 8.28 7.54 2xcyA1 THR 77 HA -0.08 0.30 0.86 -0.75 4.39 4.72 2xcyA1 THR 77 HB -0.07 0.01 0.15 -0.04 4.32 4.37 2xcyA1 THR 77 HG23 -0.07 0.05 -0.13 -0.04 1.22 1.03 2xcyA1 THR 78 H -0.07 0.20 0.10 -0.55 8.28 7.96 2xcyA1 THR 78 HA -0.09 0.09 0.38 -0.75 4.39 4.01 2xcyA1 THR 78 HB -0.05 0.18 -0.14 -0.04 4.32 4.27 2xcyA1 THR 78 HG23 -0.05 -0.00 -0.01 -0.04 1.22 1.11 2xcyA1 ALA 79 H -0.08 -0.06 -0.31 -0.55 8.40 7.39 2xcyA1 ALA 79 HA -0.06 0.35 0.95 -0.75 4.34 4.83 2xcyA1 ALA 79 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.33 2xcyA1 ASN 80 H -0.12 0.06 -0.12 -0.55 8.53 7.81 2xcyA1 ASN 80 HA -0.06 0.22 0.41 -0.75 4.76 4.58 2xcyA1 ASN 80 HB2 -0.08 0.03 0.12 -0.04 2.88 2.91 2xcyA1 ASN 80 HB3 -0.09 -0.00 0.05 -0.04 2.79 2.71 2xcyA1 ASN 80 HD21 -0.26 0.24 0.27 -0.04 7.03 7.24 2xcyA1 ASN 80 HD22 -0.14 0.05 0.09 -0.04 7.74 7.69 2xcyA1 ASN 81 H -0.13 0.13 -0.32 -0.55 8.53 7.67 2xcyA1 ASN 81 HA -0.05 0.09 0.21 -0.75 4.76 4.25 2xcyA1 ASN 81 HB2 0.01 0.17 -0.27 -0.04 2.88 2.75 2xcyA1 ASN 81 HB3 0.05 -0.02 0.08 -0.04 2.79 2.86 2xcyA1 ASN 81 HD21 -0.05 0.05 -0.17 -0.04 7.03 6.82 2xcyA1 ASN 81 HD22 -0.03 0.05 -0.22 -0.04 7.74 7.50 2xcyA1 GLY 82 H -0.32 -0.06 -0.45 -0.55 8.43 7.06 2xcyA1 GLY 82 HA2 -0.70 -0.01 0.12 -0.51 4.01 2.90 2xcyA1 GLY 82 HA3 -0.19 0.10 0.21 -0.51 4.01 3.62 2xcyA1 ALA 83 H 0.10 0.24 -0.23 -0.55 8.40 7.97 2xcyA1 ALA 83 HA 0.39 0.12 0.12 -0.75 4.34 4.21 2xcyA1 ALA 83 HB3 0.14 -0.01 0.01 -0.04 1.41 1.50 2xcyA1 SER 84 H 0.21 0.02 -0.23 -0.55 8.46 7.91 2xcyA1 SER 84 HA 0.01 0.30 0.73 -0.75 4.49 4.78 2xcyA1 SER 84 HB2 -0.08 0.06 0.07 -0.04 3.95 3.97 2xcyA1 SER 84 HB3 0.05 0.05 -0.23 -0.04 3.93 3.76 2xcyA1 PRO 85 HA -0.12 0.17 0.36 -0.51 4.44 4.34 2xcyA1 PRO 85 HB2 -0.19 -0.04 0.04 -0.04 2.28 2.05 2xcyA1 PRO 85 HB3 -0.23 0.14 0.08 -0.04 2.02 1.97 2xcyA1 PRO 85 HG2 -0.37 0.03 0.08 -0.04 2.03 1.73 2xcyA1 PRO 85 HG3 -1.14 0.13 0.06 -0.04 2.03 1.04 2xcyA1 PRO 85 HD2 -0.33 0.03 0.17 -0.04 3.68 3.52 2xcyA1 PRO 85 HD3 -1.00 0.20 0.16 -0.04 3.65 2.97 2xcyA1 SER 86 H -0.08 0.07 -0.27 -0.55 8.46 7.63 2xcyA1 SER 86 HA -0.01 0.19 0.37 -0.75 4.49 4.28 2xcyA1 SER 86 HB2 -0.03 0.02 0.09 -0.04 3.95 3.98 2xcyA1 SER 86 HB3 -0.04 0.00 0.05 -0.04 3.93 3.90 2xcyA1 ASP 87 H 0.05 0.53 -0.54 -0.55 8.40 7.89 2xcyA1 ASP 87 HA -0.11 0.07 0.65 -0.75 4.63 4.48 2xcyA1 ASP 87 HB2 -0.09 0.27 -0.03 -0.04 2.71 2.82 2xcyA1 ASP 87 HB3 -0.31 -0.21 0.09 -0.04 2.70 2.23 2xcyA1 TRP 88 H 0.16 0.47 -0.27 -0.55 7.97 7.78 2xcyA1 TRP 88 HA -0.13 0.03 0.89 -0.75 4.62 4.66 2xcyA1 TRP 88 HB2 -0.12 0.15 0.11 -0.04 3.23 3.33 2xcyA1 TRP 88 HB3 -0.20 0.14 -0.05 -0.04 3.23 3.08 2xcyA1 TRP 88 HD1 0.09 0.10 -0.16 -0.04 7.22 7.21 2xcyA1 TRP 88 HE1 -0.09 0.30 -0.13 -0.04 10.20 10.25 2xcyA1 TRP 88 HE3 -0.28 0.10 -0.45 -0.04 7.59 6.92 2xcyA1 TRP 88 HZ2 -2.23 0.07 -0.17 -0.04 7.44 5.07 2xcyA1 TRP 88 HZ3 -0.31 0.12 -0.29 -0.04 7.13 6.60 2xcyA1 TRP 88 HH2 -0.84 -0.01 -0.27 -0.04 7.19 6.04 2xcyA1 GLU 89 H 0.05 0.61 0.29 -0.55 8.60 9.00 2xcyA1 GLU 89 HA -0.01 0.02 0.55 -0.75 4.29 4.09 2xcyA1 GLU 89 HB2 -0.02 -0.14 0.16 -0.04 2.09 2.05 2xcyA1 GLU 89 HB3 -0.05 0.08 0.11 -0.04 1.99 2.09 2xcyA1 GLU 89 HG2 -0.04 -0.05 0.03 -0.04 2.34 2.25 2xcyA1 GLU 89 HG3 -0.05 -0.02 -0.16 -0.04 2.34 2.07 2xcyA1 PRO 90 HA -0.08 0.10 0.57 -0.51 4.44 4.52 2xcyA1 PRO 90 HB2 -0.05 0.04 -0.04 -0.04 2.28 2.20 2xcyA1 PRO 90 HB3 -0.04 0.03 0.14 -0.04 2.02 2.10 2xcyA1 PRO 90 HG2 -0.03 -0.02 0.09 -0.04 2.03 2.02 2xcyA1 PRO 90 HG3 -0.03 0.05 0.10 -0.04 2.03 2.10 2xcyA1 PRO 90 HD2 -0.04 0.04 0.21 -0.04 3.68 3.86 2xcyA1 PRO 90 HD3 -0.03 0.14 0.22 -0.04 3.65 3.94 2xcyA1 LEU 91 H -0.09 0.09 0.14 -0.55 8.37 7.96 2xcyA1 LEU 91 HA -0.18 0.16 0.39 -0.75 4.35 3.96 2xcyA1 LEU 91 HB2 -0.09 -0.01 0.04 -0.04 1.64 1.53 2xcyA1 LEU 91 HB3 0.03 0.03 -0.17 -0.04 1.64 1.49 2xcyA1 LEU 91 HG 0.03 0.10 -0.15 -0.04 1.64 1.58 2xcyA1 LEU 91 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 2xcyA1 LEU 91 HD23 0.28 -0.04 -0.34 -0.04 0.89 0.75 2xcyA1 ARG 92 H -0.32 0.75 0.42 -0.55 8.46 8.76 2xcyA1 ARG 92 HA -0.08 0.06 0.82 -0.75 4.34 4.38 2xcyA1 ARG 92 HB2 -1.24 0.05 0.00 -0.04 1.90 0.67 2xcyA1 ARG 92 HB3 -0.20 -0.06 0.11 -0.04 1.80 1.61 2xcyA1 ARG 92 HG2 -0.10 -0.07 0.02 -0.04 1.67 1.48 2xcyA1 ARG 92 HG3 -0.24 0.21 -0.21 -0.04 1.67 1.39 2xcyA1 ARG 92 HD2 -0.30 0.01 -0.05 -0.04 3.22 2.84 2xcyA1 ARG 92 HD3 0.03 0.02 0.03 -0.04 3.22 3.25 2xcyA1 GLU 93 H 0.09 0.20 0.15 -0.55 8.60 8.48 2xcyA1 GLU 93 HA 0.13 0.21 1.06 -0.75 4.29 4.94 2xcyA1 GLU 93 HB2 0.11 -0.02 -0.16 -0.04 2.09 1.98 2xcyA1 GLU 93 HB3 0.09 -0.04 -0.00 -0.04 1.99 1.99 2xcyA1 GLU 93 HG2 -0.00 -0.07 -0.53 -0.04 2.34 1.69 2xcyA1 GLU 93 HG3 0.06 0.16 -0.20 -0.04 2.34 2.31 2xcyA1 VAL 94 H 0.05 0.64 0.26 -0.55 8.24 8.65 2xcyA1 VAL 94 HA -0.17 0.07 0.64 -0.75 4.13 3.91 2xcyA1 VAL 94 HB -0.29 0.07 0.07 -0.04 2.12 1.93 2xcyA1 VAL 94 HG13 -0.56 -0.02 -0.21 -0.04 0.97 0.14 2xcyA1 VAL 94 HG23 -1.00 -0.00 -0.21 -0.04 0.95 -0.31 2xcyA1 VAL 95 H -0.19 0.45 0.22 -0.55 8.24 8.17 2xcyA1 VAL 95 HA -0.30 0.06 0.59 -0.75 4.13 3.73 2xcyA1 VAL 95 HB -0.60 0.16 -0.11 -0.04 2.12 1.53 2xcyA1 VAL 95 HG13 -0.82 -0.00 -0.05 -0.04 0.97 0.06 2xcyA1 VAL 95 HG23 -1.51 -0.01 0.00 -0.04 0.95 -0.62 2xcyA1 GLY 96 H -0.21 0.08 0.13 -0.55 8.43 7.88 2xcyA1 GLY 96 HA2 0.06 0.20 0.65 -0.51 4.01 4.42 2xcyA1 GLY 96 HA3 0.05 0.02 0.33 -0.51 4.01 3.90 2xcyA1 SER 97 H -0.16 -0.00 0.10 -0.55 8.46 7.85 2xcyA1 SER 97 HA 0.11 0.02 0.40 -0.75 4.49 4.26 2xcyA1 SER 97 HB2 0.13 -0.01 0.03 -0.04 3.95 4.07 2xcyA1 SER 97 HB3 0.02 -0.00 0.13 -0.04 3.93 4.03 2xcyA1 GLY 98 H 0.15 0.05 0.20 -0.55 8.43 8.28 2xcyA1 GLY 98 HA2 0.14 -0.01 0.36 -0.51 4.01 3.99 2xcyA1 GLY 98 HA3 0.23 0.01 0.47 -0.51 4.01 4.21 2xcyA1 ALA 99 H 0.13 0.01 0.16 -0.55 8.40 8.16 2xcyA1 ALA 99 HA 0.12 0.29 0.87 -0.75 4.34 4.87 2xcyA1 ALA 99 HB3 0.08 -0.02 0.10 -0.04 1.41 1.53 2xcyA1 GLY 100 H 0.13 0.00 -0.05 -0.55 8.43 7.97 2xcyA1 GLY 100 HA2 -0.16 0.08 0.43 -0.51 4.01 3.85 2xcyA1 GLY 100 HA3 -0.28 0.02 0.31 -0.51 4.01 3.55 2xcyA1 THR 101 H -0.73 0.61 0.23 -0.55 8.28 7.84 2xcyA1 THR 101 HA -0.09 0.18 0.79 -0.75 4.39 4.51 2xcyA1 THR 101 HB -0.37 -0.20 0.19 -0.04 4.32 3.90 2xcyA1 THR 101 HG23 -0.06 0.02 -0.20 -0.04 1.22 0.93 2xcyA1 TRP 102 H 0.19 0.75 0.23 -0.55 7.97 8.60 2xcyA1 TRP 102 HA 0.09 0.17 0.90 -0.75 4.62 5.02 2xcyA1 TRP 102 HB2 0.03 0.05 0.22 -0.04 3.23 3.49 2xcyA1 TRP 102 HB3 -0.00 -0.04 -0.00 -0.04 3.23 3.15 2xcyA1 TRP 102 HD1 0.10 0.17 -0.18 -0.04 7.22 7.26 2xcyA1 TRP 102 HE1 0.10 0.32 -0.08 -0.04 10.20 10.50 2xcyA1 TRP 102 HE3 -0.07 0.09 -0.10 -0.04 7.59 7.48 2xcyA1 TRP 102 HZ2 -0.42 -0.05 -0.08 -0.04 7.44 6.85 2xcyA1 TRP 102 HZ3 -0.98 -0.04 -0.21 -0.04 7.13 5.85 2xcyA1 TRP 102 HH2 -1.48 -0.01 -0.13 -0.04 7.19 5.53 2xcyA1 GLY 103 H 0.15 0.68 0.15 -0.55 8.43 8.87 2xcyA1 GLY 103 HA2 0.08 0.13 0.51 -0.51 4.01 4.22 2xcyA1 GLY 103 HA3 0.05 -0.01 0.26 -0.51 4.01 3.79 2xcyA1 ASN 104 H 0.04 0.13 0.11 -0.55 8.53 8.26 2xcyA1 ASN 104 HA 0.07 0.07 0.34 -0.75 4.76 4.49 2xcyA1 ASN 104 HB2 0.03 -0.16 -0.07 -0.04 2.88 2.64 2xcyA1 ASN 104 HB3 0.04 0.32 0.26 -0.04 2.79 3.37 2xcyA1 ASN 104 HD21 0.13 -0.05 -0.03 -0.04 7.03 7.04 2xcyA1 ASN 104 HD22 0.07 0.45 -0.13 -0.04 7.74 8.09 2xcyA1 PRO 105 HA -0.09 0.11 0.31 -0.51 4.44 4.26 2xcyA1 PRO 105 HB2 -0.14 0.01 -0.11 -0.04 2.28 1.99 2xcyA1 PRO 105 HB3 -0.13 -0.03 -0.07 -0.04 2.02 1.75 2xcyA1 PRO 105 HG2 0.03 0.12 -0.14 -0.04 2.03 2.00 2xcyA1 PRO 105 HG3 0.02 0.01 -0.17 -0.04 2.03 1.85 2xcyA1 PRO 105 HD2 0.03 0.05 0.11 -0.04 3.68 3.83 2xcyA1 PRO 105 HD3 0.01 -0.00 -0.10 -0.04 3.65 3.52 2xcyA1 THR 106 H -0.05 0.47 0.13 -0.55 8.28 8.27 2xcyA1 THR 106 HA 0.02 0.11 0.55 -0.75 4.39 4.32 2xcyA1 THR 106 HB 0.07 -0.11 0.08 -0.04 4.32 4.32 2xcyA1 THR 106 HG23 0.02 -0.02 -0.17 -0.04 1.22 1.00 2xcyA1 PRO 107 HA 0.05 0.23 0.86 -0.51 4.44 5.07 2xcyA1 PRO 107 HB2 0.13 -0.03 -0.09 -0.04 2.28 2.25 2xcyA1 PRO 107 HB3 -0.35 -0.02 -0.02 -0.04 2.02 1.59 2xcyA1 PRO 107 HG2 0.13 0.08 0.00 -0.04 2.03 2.20 2xcyA1 PRO 107 HG3 0.04 0.02 -0.15 -0.04 2.03 1.89 2xcyA1 PRO 107 HD2 0.03 0.50 0.05 -0.04 3.68 4.21 2xcyA1 PRO 107 HD3 -0.17 0.04 -0.32 -0.04 3.65 3.16 2xcyA1 VAL 108 H 0.23 0.63 0.31 -0.55 8.24 8.86 2xcyA1 VAL 108 HA 0.18 0.18 0.39 -0.75 4.13 4.13 2xcyA1 VAL 108 HB 0.19 0.01 -0.07 -0.04 2.12 2.21 2xcyA1 VAL 108 HG13 0.39 -0.03 -0.12 -0.04 0.97 1.17 2xcyA1 VAL 108 HG23 0.19 0.05 -0.32 -0.04 0.95 0.83 2xcyA1 VAL 109 H 0.16 0.25 0.10 -0.55 8.24 8.20 2xcyA1 VAL 109 HA 0.12 0.10 0.84 -0.75 4.13 4.43 2xcyA1 VAL 109 HB 0.10 0.06 0.16 -0.04 2.12 2.39 2xcyA1 VAL 109 HG13 0.05 0.01 -0.06 -0.04 0.97 0.93 2xcyA1 VAL 109 HG23 0.13 0.04 -0.15 -0.04 0.95 0.94 2xcyA1 ASP 110 H 0.06 0.70 0.30 -0.55 8.40 8.91 2xcyA1 ASP 110 HA 0.13 0.23 0.72 -0.75 4.63 4.95 2xcyA1 ASP 110 HB2 0.15 0.13 0.13 -0.04 2.71 3.07 2xcyA1 ASP 110 HB3 0.03 -0.17 0.07 -0.04 2.70 2.58 2xcyA1 ASP 111 H 0.05 0.17 0.18 -0.55 8.40 8.26 2xcyA1 ASP 111 HA 0.03 0.15 0.29 -0.75 4.63 4.34 2xcyA1 ASP 111 HB2 0.02 -0.04 0.10 -0.04 2.71 2.74 2xcyA1 ASP 111 HB3 0.01 0.05 0.09 -0.04 2.70 2.81 2xcyA1 ASP 112 H 0.00 -0.03 -0.30 -0.55 8.40 7.53 2xcyA1 ASP 112 HA -0.02 0.20 0.58 -0.75 4.63 4.65 2xcyA1 ASP 112 HB2 -0.03 0.06 0.10 -0.04 2.71 2.80 2xcyA1 ASP 112 HB3 -0.02 0.05 0.01 -0.04 2.70 2.70 2xcyA1 ASN 113 H -0.01 0.52 -0.48 -0.55 8.53 8.02 2xcyA1 ASN 113 HA -0.01 0.11 0.24 -0.75 4.76 4.34 2xcyA1 ASN 113 HB2 -0.03 0.05 -0.14 -0.04 2.88 2.72 2xcyA1 ASN 113 HB3 -0.05 0.12 0.21 -0.04 2.79 3.03 2xcyA1 ASN 113 HD21 -0.04 -0.07 0.06 -0.04 7.03 6.94 2xcyA1 ASN 113 HD22 -0.05 0.10 0.03 -0.04 7.74 7.78 2xcyA1 THR 114 H -0.08 -0.04 -0.45 -0.55 8.28 7.16 2xcyA1 THR 114 HA -0.19 0.26 0.75 -0.75 4.39 4.46 2xcyA1 THR 114 HB -0.25 -0.19 0.08 -0.04 4.32 3.92 2xcyA1 THR 114 HG23 -0.59 0.01 -0.22 -0.04 1.22 0.39 2xcyA1 ILE 115 H -0.20 0.47 0.32 -0.55 8.25 8.29 2xcyA1 ILE 115 HA 0.06 0.18 1.00 -0.75 4.18 4.66 2xcyA1 ILE 115 HB -0.04 -0.13 0.15 -0.04 1.89 1.83 2xcyA1 ILE 115 HG12 0.13 0.05 -0.11 -0.04 1.49 1.52 2xcyA1 ILE 115 HG13 0.03 0.00 -0.17 -0.04 1.21 1.04 2xcyA1 ILE 115 HG23 0.39 0.03 -0.24 -0.04 0.93 1.07 2xcyA1 ILE 115 HD13 -0.11 0.01 0.02 -0.04 0.88 0.75 2xcyA1 TYR 116 H 0.21 0.57 0.26 -0.55 8.29 8.78 2xcyA1 TYR 116 HA 0.11 0.14 0.86 -0.75 4.56 4.91 2xcyA1 TYR 116 HB2 0.24 0.06 0.14 -0.04 3.06 3.46 2xcyA1 TYR 116 HB3 0.01 0.04 -0.04 -0.04 2.98 2.94 2xcyA1 TYR 116 HD2 0.20 0.08 -0.08 -0.04 7.15 7.31 2xcyA1 TYR 116 HE2 0.19 -0.05 -0.08 -0.04 6.85 6.87 2xcyA1 LEU 117 H 0.11 0.72 0.24 -0.55 8.37 8.89 2xcyA1 LEU 117 HA -0.05 0.14 0.67 -0.75 4.35 4.36 2xcyA1 LEU 117 HB2 -0.28 -0.01 -0.24 -0.04 1.64 1.07 2xcyA1 LEU 117 HB3 -0.19 -0.07 -0.00 -0.04 1.64 1.33 2xcyA1 LEU 117 HG -0.31 0.08 -0.38 -0.04 1.64 0.99 2xcyA1 LEU 117 HD13 -0.79 -0.01 -0.21 -0.04 0.93 -0.12 2xcyA1 LEU 117 HD23 -0.83 -0.01 -0.19 -0.04 0.89 -0.18 2xcyA1 PHE 118 H 0.19 0.52 0.10 -0.55 8.34 8.60 2xcyA1 PHE 118 HA -0.07 0.21 0.93 -0.75 4.62 4.93 2xcyA1 PHE 118 HB2 -0.10 0.12 0.14 -0.04 3.15 3.27 2xcyA1 PHE 118 HB3 -0.11 0.03 -0.00 -0.04 3.06 2.94 2xcyA1 PHE 118 HD2 -0.19 0.08 -0.07 -0.04 7.28 7.05 2xcyA1 PHE 118 HE2 -0.68 -0.04 -0.15 -0.04 7.38 6.47 2xcyA1 PHE 118 HZ -2.92 -0.04 -0.16 -0.04 7.32 4.15 2xcyA1 LEU 119 H 0.16 0.56 0.35 -0.55 8.37 8.88 2xcyA1 LEU 119 HA 0.09 0.36 0.78 -0.75 4.35 4.82 2xcyA1 LEU 119 HB2 0.28 -0.17 -0.13 -0.04 1.64 1.58 2xcyA1 LEU 119 HB3 0.25 0.13 -0.02 -0.04 1.64 1.96 2xcyA1 LEU 119 HG -0.03 -0.00 -0.61 -0.04 1.64 0.95 2xcyA1 LEU 119 HD13 -0.00 -0.04 -0.19 -0.04 0.93 0.66 2xcyA1 LEU 119 HD23 -0.06 0.05 -0.23 -0.04 0.89 0.60 2xcyA1 SER 120 H 0.09 0.64 0.18 -0.55 8.46 8.83 2xcyA1 SER 120 HA 0.08 0.32 0.97 -0.75 4.49 5.10 2xcyA1 SER 120 HB2 -0.04 -0.06 -0.10 -0.04 3.95 3.71 2xcyA1 SER 120 HB3 -0.16 0.04 -0.03 -0.04 3.93 3.74 2xcyA1 TRP 121 H 0.13 0.49 0.25 -0.55 7.97 8.30 2xcyA1 TRP 121 HA -0.38 0.46 0.87 -0.75 4.62 4.81 2xcyA1 TRP 121 HB2 -0.87 0.01 -0.16 -0.04 3.23 2.17 2xcyA1 TRP 121 HB3 -0.20 -0.13 -0.07 -0.04 3.23 2.78 2xcyA1 TRP 121 HD1 -3.23 0.03 -0.16 -0.04 7.22 3.82 2xcyA1 TRP 121 HE1 -0.72 -0.06 -0.16 -0.04 10.20 9.22 2xcyA1 TRP 121 HE3 -0.52 -0.05 -0.28 -0.04 7.59 6.71 2xcyA1 TRP 121 HZ2 -0.24 -0.12 -0.09 -0.04 7.44 6.95 2xcyA1 TRP 121 HZ3 -0.73 0.16 -0.08 -0.04 7.13 6.44 2xcyA1 TRP 121 HH2 -0.29 -0.03 -0.03 -0.04 7.19 6.79 2xcyA1 ASN 122 H -1.20 0.49 0.33 -0.55 8.53 7.61 2xcyA1 ASN 122 HA -1.08 0.21 0.42 -0.75 4.76 3.56 2xcyA1 ASN 122 HB2 -0.37 -0.04 0.05 -0.04 2.88 2.48 2xcyA1 ASN 122 HB3 -0.34 0.08 0.02 -0.04 2.79 2.50 2xcyA1 ASN 122 HD21 -0.12 -0.04 0.01 -0.04 7.03 6.83 2xcyA1 ASN 122 HD22 -0.31 0.23 -0.27 -0.04 7.74 7.35 2xcyA1 GLY 123 H -0.78 0.25 0.13 -0.55 8.43 7.47 2xcyA1 GLY 123 HA2 -0.65 0.04 0.39 -0.51 4.01 3.28 2xcyA1 GLY 123 HA3 -0.17 0.07 0.37 -0.51 4.01 3.77 2xcyA1 ALA 124 H -0.01 0.10 0.14 -0.55 8.40 8.09 2xcyA1 ALA 124 HA -0.06 0.25 0.32 -0.75 4.34 4.10 2xcyA1 ALA 124 HB3 0.03 -0.04 -0.09 -0.04 1.41 1.26 2xcyA1 THR 125 H -0.00 0.01 -0.38 -0.55 8.28 7.36 2xcyA1 THR 125 HA -0.11 0.23 0.66 -0.75 4.39 4.42 2xcyA1 THR 125 HB -0.23 0.03 0.12 -0.04 4.32 4.20 2xcyA1 THR 125 HG23 -0.05 -0.01 -0.12 -0.04 1.22 0.99 2xcyA1 TYR 126 H 0.01 0.43 -0.26 -0.55 8.29 7.92 2xcyA1 TYR 126 HA -0.10 0.29 0.97 -0.75 4.56 4.96 2xcyA1 TYR 126 HB2 -0.17 -0.02 0.01 -0.04 3.06 2.85 2xcyA1 TYR 126 HB3 -0.07 0.07 -0.08 -0.04 2.98 2.86 2xcyA1 TYR 126 HD2 -0.07 -0.02 -0.32 -0.04 7.15 6.70 2xcyA1 TYR 126 HE2 -0.00 -0.01 -0.13 -0.04 6.85 6.67 2xcyA1 SER 127 H -0.01 0.62 0.27 -0.55 8.46 8.79 2xcyA1 SER 127 HA 0.06 0.21 0.52 -0.75 4.49 4.53 2xcyA1 SER 127 HB2 -0.44 -0.03 0.06 -0.04 3.95 3.50 2xcyA1 SER 127 HB3 -0.65 0.13 -0.16 -0.04 3.93 3.20 2xcyA1 GLN 128 H 0.04 0.20 0.09 -0.55 8.47 8.26 2xcyA1 GLN 128 HA -0.04 0.09 0.38 -0.75 4.36 4.03 2xcyA1 GLN 128 HB2 -0.84 0.05 0.13 -0.04 2.15 1.45 2xcyA1 GLN 128 HB3 -0.37 -0.04 0.11 -0.04 2.02 1.68 2xcyA1 GLN 128 HG2 -0.58 0.03 -0.14 -0.04 2.40 1.67 2xcyA1 GLN 128 HG3 -1.23 -0.00 0.07 -0.04 2.39 1.18 2xcyA1 GLN 128 HE21 -0.89 0.05 -0.03 -0.04 6.97 6.06 2xcyA1 GLN 128 HE22 -1.29 -0.02 -0.01 -0.04 7.69 6.33 2xcyA1 ASN 129 H -0.17 -0.02 -0.18 -0.55 8.53 7.61 2xcyA1 ASN 129 HA -0.14 0.19 0.62 -0.75 4.76 4.68 2xcyA1 ASN 129 HB2 -0.13 -0.04 -0.00 -0.04 2.88 2.66 2xcyA1 ASN 129 HB3 -0.11 0.07 0.03 -0.04 2.79 2.74 2xcyA1 ASN 129 HD21 -0.10 0.04 -0.01 -0.04 7.03 6.92 2xcyA1 ASN 129 HD22 -0.07 -0.01 -0.02 -0.04 7.74 7.61 2xcyA1 GLY 130 H -0.17 -0.10 -0.35 -0.55 8.43 7.26 2xcyA1 GLY 130 HA2 -0.15 0.01 -0.20 -0.51 4.01 3.15 2xcyA1 GLY 130 HA3 -0.09 0.09 0.33 -0.51 4.01 3.83 2xcyA1 LYS 131 H -0.14 0.65 0.02 -0.55 8.42 8.40 2xcyA1 LYS 131 HA -0.11 0.07 0.28 -0.75 4.32 3.81 2xcyA1 LYS 131 HB2 -0.09 0.19 0.01 -0.04 1.87 1.95 2xcyA1 LYS 131 HB3 -0.07 -0.05 0.15 -0.04 1.79 1.78 2xcyA1 LYS 131 HG2 -0.08 -0.06 -0.30 -0.04 1.46 0.99 2xcyA1 LYS 131 HG3 -0.06 0.01 -0.08 -0.04 1.46 1.29 2xcyA1 LYS 131 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.58 2xcyA1 LYS 131 HD3 -0.08 0.09 0.05 -0.04 1.68 1.70 2xcyA1 LYS 131 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.89 2xcyA1 LYS 131 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.90 2xcyA1 ASP 132 H -0.27 -0.04 -0.37 -0.55 8.40 7.17 2xcyA1 ASP 132 HA -0.12 0.18 0.71 -0.75 4.63 4.64 2xcyA1 ASP 132 HB2 -0.90 -0.09 -0.11 -0.04 2.71 1.58 2xcyA1 ASP 132 HB3 -0.37 0.08 -0.11 -0.04 2.70 2.25 2xcyA1 VAL 133 H -0.01 0.14 0.10 -0.55 8.24 7.92 2xcyA1 VAL 133 HA -0.04 0.24 0.66 -0.75 4.13 4.24 2xcyA1 VAL 133 HB -0.00 -0.06 0.09 -0.04 2.12 2.11 2xcyA1 VAL 133 HG13 -0.02 0.08 -0.15 -0.04 0.97 0.84 2xcyA1 VAL 133 HG23 -0.03 0.00 -0.05 -0.04 0.95 0.84 2xcyA1 LEU 134 H -0.01 0.79 0.20 -0.55 8.37 8.80 2xcyA1 LEU 134 HA 0.11 0.14 0.57 -0.75 4.35 4.42 2xcyA1 LEU 134 HB2 -0.01 -0.07 0.06 -0.04 1.64 1.58 2xcyA1 LEU 134 HB3 0.02 -0.04 0.11 -0.04 1.64 1.68 2xcyA1 LEU 134 HG 0.01 0.03 -0.15 -0.04 1.64 1.49 2xcyA1 LEU 134 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.78 2xcyA1 LEU 134 HD23 0.17 0.01 -0.03 -0.04 0.89 1.00 2xcyA1 PRO 135 HA -0.06 0.12 0.37 -0.51 4.44 4.36 2xcyA1 PRO 135 HB2 -0.19 -0.01 0.08 -0.04 2.28 2.11 2xcyA1 PRO 135 HB3 -0.17 0.08 0.09 -0.04 2.02 1.98 2xcyA1 PRO 135 HG2 -0.14 0.04 0.11 -0.04 2.03 2.00 2xcyA1 PRO 135 HG3 -0.05 0.08 0.07 -0.04 2.03 2.08 2xcyA1 PRO 135 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 2xcyA1 PRO 135 HD3 0.03 0.16 0.20 -0.04 3.65 4.00 2xcyA1 ASP 136 H -0.05 0.06 -0.24 -0.55 8.40 7.62 2xcyA1 ASP 136 HA -0.05 0.20 0.55 -0.75 4.63 4.57 2xcyA1 ASP 136 HB2 -0.04 0.04 0.14 -0.04 2.71 2.81 2xcyA1 ASP 136 HB3 -0.06 0.01 0.06 -0.04 2.70 2.68 2xcyA1 GLY 137 H -0.03 0.59 -0.51 -0.55 8.43 7.93 2xcyA1 GLY 137 HA2 -0.03 0.05 0.24 -0.51 4.01 3.77 2xcyA1 GLY 137 HA3 -0.03 0.12 0.58 -0.51 4.01 4.17 2xcyA1 THR 138 H -0.03 -0.02 -0.43 -0.55 8.28 7.24 2xcyA1 THR 138 HA -0.04 0.06 0.42 -0.75 4.39 4.07 2xcyA1 THR 138 HB -0.04 -0.09 -0.03 -0.04 4.32 4.13 2xcyA1 THR 138 HG23 -0.06 0.02 -0.16 -0.04 1.22 0.98 2xcyA1 VAL 139 H -0.06 0.13 0.16 -0.55 8.24 7.92 2xcyA1 VAL 139 HA -0.08 0.26 0.73 -0.75 4.13 4.28 2xcyA1 VAL 139 HB -0.07 -0.06 0.11 -0.04 2.12 2.06 2xcyA1 VAL 139 HG13 -0.09 0.03 -0.16 -0.04 0.97 0.71 2xcyA1 VAL 139 HG23 -0.05 0.02 -0.09 -0.04 0.95 0.80 2xcyA1 THR 140 H -0.17 0.61 0.16 -0.55 8.28 8.33 2xcyA1 THR 140 HA -0.20 0.18 0.41 -0.75 4.39 4.03 2xcyA1 THR 140 HB -0.24 0.08 -0.20 -0.04 4.32 3.93 2xcyA1 THR 140 HG23 -0.27 0.06 -0.25 -0.04 1.22 0.72 2xcyA1 LYS 141 H -0.36 0.69 0.41 -0.55 8.42 8.60 2xcyA1 LYS 141 HA -0.13 0.09 0.85 -0.75 4.32 4.38 2xcyA1 LYS 141 HB2 -0.71 0.00 0.06 -0.04 1.87 1.18 2xcyA1 LYS 141 HB3 -0.08 0.05 0.08 -0.04 1.79 1.80 2xcyA1 LYS 141 HG2 -0.13 0.00 0.04 -0.04 1.46 1.33 2xcyA1 LYS 141 HG3 -0.26 0.05 0.03 -0.04 1.46 1.23 2xcyA1 LYS 141 HD2 -0.10 -0.01 -0.01 -0.04 1.69 1.52 2xcyA1 LYS 141 HD3 -0.13 -0.02 -0.00 -0.04 1.68 1.49 2xcyA1 LYS 141 HE2 -1.31 0.03 -0.07 -0.04 2.99 1.59 2xcyA1 LYS 141 HE3 -0.27 -0.06 -0.05 -0.04 2.99 2.57 2xcyA1 LYS 142 H -0.02 0.12 0.12 -0.55 8.42 8.10 2xcyA1 LYS 142 HA -0.01 0.12 0.50 -0.75 4.32 4.18 2xcyA1 LYS 142 HB2 -0.03 0.00 0.01 -0.04 1.87 1.81 2xcyA1 LYS 142 HB3 0.02 -0.08 0.03 -0.04 1.79 1.72 2xcyA1 LYS 142 HG2 0.01 0.24 -0.10 -0.04 1.46 1.57 2xcyA1 LYS 142 HG3 -0.04 0.09 -0.19 -0.04 1.46 1.29 2xcyA1 LYS 142 HD2 -0.04 0.00 0.00 -0.04 1.69 1.61 2xcyA1 LYS 142 HD3 -0.02 -0.09 -0.00 -0.04 1.68 1.52 2xcyA1 LYS 142 HE2 -0.08 0.18 0.15 -0.04 2.99 3.20 2xcyA1 LYS 142 HE3 -0.06 -0.05 0.07 -0.04 2.99 2.90 2xcyA1 ILE 143 H 0.10 0.47 0.14 -0.55 8.25 8.41 2xcyA1 ILE 143 HA 0.09 0.13 0.54 -0.75 4.18 4.18 2xcyA1 ILE 143 HB 0.24 -0.02 0.03 -0.04 1.89 2.09 2xcyA1 ILE 143 HG12 -0.00 0.20 -0.10 -0.04 1.49 1.55 2xcyA1 ILE 143 HG13 0.17 -0.14 -0.17 -0.04 1.21 1.02 2xcyA1 ILE 143 HG23 0.17 0.02 -0.23 -0.04 0.93 0.85 2xcyA1 ILE 143 HD13 0.33 -0.04 -0.26 -0.04 0.88 0.87 2xcyA1 ASP 144 H -0.04 0.35 0.06 -0.55 8.40 8.22 2xcyA1 ASP 144 HA 0.05 0.19 0.72 -0.75 4.63 4.83 2xcyA1 ASP 144 HB2 0.05 -0.13 0.14 -0.04 2.71 2.73 2xcyA1 ASP 144 HB3 0.08 0.17 -0.14 -0.04 2.70 2.76 2xcyA1 SER 145 H 0.05 0.10 0.08 -0.55 8.46 8.14 2xcyA1 SER 145 HA 0.07 0.44 0.47 -0.75 4.49 4.72 2xcyA1 SER 145 HB2 0.09 -0.02 0.00 -0.04 3.95 3.98 2xcyA1 SER 145 HB3 0.07 0.11 -0.10 -0.04 3.93 3.97 2xcyA1 THR 146 H 0.05 -0.03 -0.32 -0.55 8.28 7.42 2xcyA1 THR 146 HA 0.12 0.14 0.51 -0.75 4.39 4.41 2xcyA1 THR 146 HB 0.13 -0.05 0.11 -0.04 4.32 4.47 2xcyA1 THR 146 HG23 0.08 0.02 0.01 -0.04 1.22 1.29 2xcyA1 TRP 147 H 0.31 0.12 0.15 -0.55 7.97 8.00 2xcyA1 TRP 147 HA 0.04 0.19 0.39 -0.75 4.62 4.48 2xcyA1 TRP 147 HB2 0.03 0.03 0.14 -0.04 3.23 3.39 2xcyA1 TRP 147 HB3 0.06 -0.08 0.12 -0.04 3.23 3.29 2xcyA1 TRP 147 HD1 0.07 -0.03 -0.08 -0.04 7.22 7.13 2xcyA1 TRP 147 HE1 0.04 -0.00 -0.04 -0.04 10.20 10.15 2xcyA1 TRP 147 HE3 -0.09 0.06 -0.01 -0.04 7.59 7.51 2xcyA1 TRP 147 HZ2 0.03 0.00 -0.02 -0.04 7.44 7.41 2xcyA1 TRP 147 HZ3 -0.21 0.01 -0.05 -0.04 7.13 6.83 2xcyA1 TRP 147 HH2 -0.06 -0.09 -0.02 -0.04 7.19 6.98 2xcyA1 GLU 148 H 0.19 0.01 -0.14 -0.55 8.60 8.12 2xcyA1 GLU 148 HA -0.01 0.12 0.33 -0.75 4.29 3.97 2xcyA1 GLU 148 HB2 0.12 -0.03 -0.01 -0.04 2.09 2.13 2xcyA1 GLU 148 HB3 0.15 0.00 0.00 -0.04 1.99 2.10 2xcyA1 GLU 148 HG2 0.16 0.02 0.00 -0.04 2.34 2.48 2xcyA1 GLU 148 HG3 0.18 0.04 -0.01 -0.04 2.34 2.50 2xcyA1 GLY 149 H -0.11 0.03 -0.51 -0.55 8.43 7.28 2xcyA1 GLY 149 HA2 -1.77 0.08 0.46 -0.51 4.01 2.28 2xcyA1 GLY 149 HA3 -0.62 -0.10 0.18 -0.51 4.01 2.96 2xcyA1 ARG 150 H -0.09 0.23 -0.23 -0.55 8.46 7.81 2xcyA1 ARG 150 HA -0.04 0.14 0.68 -0.75 4.34 4.36 2xcyA1 ARG 150 HB2 -0.00 0.16 0.12 -0.04 1.90 2.13 2xcyA1 ARG 150 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 2xcyA1 ARG 150 HG2 -0.12 0.01 -0.04 -0.04 1.67 1.48 2xcyA1 ARG 150 HG3 -0.30 -0.01 -0.48 -0.04 1.67 0.85 2xcyA1 ARG 150 HD2 0.09 0.02 -0.25 -0.04 3.22 3.04 2xcyA1 ARG 150 HD3 -0.04 -0.21 -0.13 -0.04 3.22 2.81 2xcyA1 ARG 151 H -0.05 0.69 0.17 -0.55 8.46 8.71 2xcyA1 ARG 151 HA -0.10 0.20 0.91 -0.75 4.34 4.59 2xcyA1 ARG 151 HB2 -0.27 0.09 0.15 -0.04 1.90 1.83 2xcyA1 ARG 151 HB3 -0.36 0.04 -0.00 -0.04 1.80 1.44 2xcyA1 ARG 151 HG2 -0.21 -0.04 -0.05 -0.04 1.67 1.32 2xcyA1 ARG 151 HG3 -1.02 -0.21 0.15 -0.04 1.67 0.54 2xcyA1 ARG 151 HD2 -0.39 0.13 -0.13 -0.04 3.22 2.79 2xcyA1 ARG 151 HD3 -0.45 -0.10 -0.09 -0.04 3.22 2.54 2xcyA1 HIS 152 H 0.25 0.65 0.33 -0.55 8.41 9.10 2xcyA1 HIS 152 HA -0.09 0.13 0.70 -0.75 4.63 4.61 2xcyA1 HIS 152 HB2 0.29 0.00 0.00 -0.04 3.26 3.52 2xcyA1 HIS 152 HB3 -0.23 -0.10 -0.05 -0.04 3.20 2.78 2xcyA1 HIS 152 HD2 -0.02 0.31 -0.29 -0.04 6.97 6.93 2xcyA1 HIS 152 HE1 -3.42 -0.11 -0.04 -0.04 7.75 4.14 2xcyA1 LEU 153 H -0.07 0.05 0.12 -0.55 8.37 7.92 2xcyA1 LEU 153 HA 0.09 0.40 0.96 -0.75 4.35 5.06 2xcyA1 LEU 153 HB2 -0.04 0.09 -0.14 -0.04 1.64 1.51 2xcyA1 LEU 153 HB3 -0.05 -0.15 -0.10 -0.04 1.64 1.29 2xcyA1 LEU 153 HG 0.09 -0.03 -0.32 -0.04 1.64 1.35 2xcyA1 LEU 153 HD13 0.05 0.07 -0.09 -0.04 0.93 0.92 2xcyA1 LEU 153 HD23 -0.08 0.00 -0.22 -0.04 0.89 0.56 2xcyA1 TYR 154 H 0.26 0.85 0.25 -0.55 8.29 9.10 2xcyA1 TYR 154 HA 0.05 0.17 0.97 -0.75 4.56 4.99 2xcyA1 TYR 154 HB2 0.27 0.06 -0.16 -0.04 3.06 3.19 2xcyA1 TYR 154 HB3 0.18 -0.01 -0.23 -0.04 2.98 2.88 2xcyA1 TYR 154 HD2 0.09 -0.01 -0.66 -0.04 7.15 6.53 2xcyA1 TYR 154 HE2 -0.37 0.05 -0.18 -0.04 6.85 6.30 2xcyA1 LEU 155 H 0.07 0.61 0.29 -0.55 8.37 8.79 2xcyA1 LEU 155 HA -0.29 0.32 0.96 -0.75 4.35 4.58 2xcyA1 LEU 155 HB2 -0.64 0.01 -0.10 -0.04 1.64 0.87 2xcyA1 LEU 155 HB3 -0.18 -0.04 0.09 -0.04 1.64 1.47 2xcyA1 LEU 155 HG -0.08 -0.02 -0.34 -0.04 1.64 1.16 2xcyA1 LEU 155 HD13 -1.20 0.03 -0.13 -0.04 0.93 -0.41 2xcyA1 LEU 155 HD23 -0.27 -0.02 -0.13 -0.04 0.89 0.44 2xcyA1 THR 156 H -0.06 0.66 0.24 -0.55 8.28 8.58 2xcyA1 THR 156 HA 0.09 0.14 0.65 -0.75 4.39 4.52 2xcyA1 THR 156 HB 0.01 -0.00 -0.05 -0.04 4.32 4.23 2xcyA1 THR 156 HG23 -0.09 0.01 -0.11 -0.04 1.22 0.99 2xcyA1 GLU 157 H 0.18 0.17 0.21 -0.55 8.60 8.60 2xcyA1 GLU 157 HA 0.29 0.34 0.69 -0.75 4.29 4.86 2xcyA1 GLU 157 HB2 -0.20 0.01 -0.04 -0.04 2.09 1.82 2xcyA1 GLU 157 HB3 0.12 0.02 -0.13 -0.04 1.99 1.96 2xcyA1 GLU 157 HG2 -0.05 -0.07 -0.22 -0.04 2.34 1.96 2xcyA1 GLU 157 HG3 -0.07 0.04 -0.13 -0.04 2.34 2.14 2xcyA1 SER 158 H -0.38 0.56 0.32 -0.55 8.46 8.41 2xcyA1 SER 158 HA -0.56 0.23 1.01 -0.75 4.49 4.41 2xcyA1 SER 158 HB2 -2.78 0.20 0.01 -0.04 3.95 1.33 2xcyA1 SER 158 HB3 -1.11 -0.02 0.18 -0.04 3.93 2.94 2xcyA1 ARG 159 H -0.26 0.24 0.12 -0.55 8.46 8.00 2xcyA1 ARG 159 HA -0.17 0.20 0.86 -0.75 4.34 4.48 2xcyA1 ARG 159 HB2 -0.12 0.02 0.00 -0.04 1.90 1.77 2xcyA1 ARG 159 HB3 -0.10 0.05 0.14 -0.04 1.80 1.85 2xcyA1 ARG 159 HG2 -0.13 -0.04 -0.10 -0.04 1.67 1.36 2xcyA1 ARG 159 HG3 -0.08 0.04 -0.03 -0.04 1.67 1.56 2xcyA1 ARG 159 HD2 -0.10 0.04 -0.02 -0.04 3.22 3.10 2xcyA1 ARG 159 HD3 -0.16 -0.03 -0.26 -0.04 3.22 2.73 2xcyA1 ASP 160 H -0.28 0.02 -0.09 -0.55 8.40 7.51 2xcyA1 ASP 160 HA -0.11 0.31 0.88 -0.75 4.63 4.96 2xcyA1 ASP 160 HB2 -0.09 0.08 0.16 -0.04 2.71 2.82 2xcyA1 ASP 160 HB3 -0.10 0.08 -0.08 -0.04 2.70 2.56 2xcyA1 ASP 161 H -0.16 0.25 -0.17 -0.55 8.40 7.77 2xcyA1 ASP 161 HA -0.09 0.07 0.27 -0.75 4.63 4.13 2xcyA1 ASP 161 HB2 -0.07 -0.01 -0.29 -0.04 2.71 2.30 2xcyA1 ASP 161 HB3 -0.06 0.15 0.10 -0.04 2.70 2.85 2xcyA1 GLY 162 H -0.35 -0.08 -0.24 -0.55 8.43 7.22 2xcyA1 GLY 162 HA2 -0.56 0.02 0.16 -0.51 4.01 3.11 2xcyA1 GLY 162 HA3 0.05 0.17 0.34 -0.51 4.01 4.06 2xcyA1 ASN 163 H -0.14 0.29 -0.53 -0.55 8.53 7.61 2xcyA1 ASN 163 HA 0.10 0.12 0.33 -0.75 4.76 4.56 2xcyA1 ASN 163 HB2 -0.03 0.14 0.09 -0.04 2.88 3.03 2xcyA1 ASN 163 HB3 -0.06 -0.13 0.07 -0.04 2.79 2.63 2xcyA1 ASN 163 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.94 2xcyA1 ASN 163 HD22 -0.02 -0.05 -0.05 -0.04 7.74 7.57 2xcyA1 THR 164 H -0.26 -0.04 -0.07 -0.55 8.28 7.37 2xcyA1 THR 164 HA 0.09 0.31 0.81 -0.75 4.39 4.85 2xcyA1 THR 164 HB 0.00 0.04 0.06 -0.04 4.32 4.38 2xcyA1 THR 164 HG23 0.01 0.01 -0.15 -0.04 1.22 1.04 2xcyA1 TRP 165 H 0.17 0.30 0.16 -0.55 7.97 8.06 2xcyA1 TRP 165 HA -0.04 0.18 0.86 -0.75 4.62 4.86 2xcyA1 TRP 165 HB2 -0.05 0.10 0.04 -0.04 3.23 3.28 2xcyA1 TRP 165 HB3 -0.08 0.06 -0.07 -0.04 3.23 3.11 2xcyA1 TRP 165 HD1 -0.04 0.06 -0.30 -0.04 7.22 6.90 2xcyA1 TRP 165 HE1 -0.92 0.21 -0.23 -0.04 10.20 9.22 2xcyA1 TRP 165 HE3 -0.07 -0.04 -0.36 -0.04 7.59 7.08 2xcyA1 TRP 165 HZ2 0.00 0.03 -0.16 -0.04 7.44 7.27 2xcyA1 TRP 165 HZ3 -0.05 0.10 -0.29 -0.04 7.13 6.85 2xcyA1 TRP 165 HH2 0.16 -0.00 -0.22 -0.04 7.19 7.09 2xcyA1 SER 166 H 0.13 0.36 0.27 -0.55 8.46 8.68 2xcyA1 SER 166 HA 0.05 0.03 0.62 -0.75 4.49 4.43 2xcyA1 SER 166 HB2 0.05 0.08 0.11 -0.04 3.95 4.14 2xcyA1 SER 166 HB3 0.03 -0.02 0.14 -0.04 3.93 4.03 2xcyA1 LYS 167 H 0.03 0.04 0.17 -0.55 8.42 8.10 2xcyA1 LYS 167 HA -0.06 0.12 0.58 -0.75 4.32 4.20 2xcyA1 LYS 167 HB2 -0.00 -0.03 0.17 -0.04 1.87 1.97 2xcyA1 LYS 167 HB3 0.02 -0.05 0.12 -0.04 1.79 1.84 2xcyA1 LYS 167 HG2 0.00 0.16 -0.13 -0.04 1.46 1.45 2xcyA1 LYS 167 HG3 -0.06 -0.02 0.07 -0.04 1.46 1.42 2xcyA1 LYS 167 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 2xcyA1 LYS 167 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 2xcyA1 LYS 167 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 2xcyA1 LYS 167 HE3 0.03 -0.04 0.00 -0.04 2.99 2.94 2xcyA1 PRO 168 HA 0.07 0.16 0.26 -0.51 4.44 4.42 2xcyA1 PRO 168 HB2 -0.08 -0.05 -0.11 -0.04 2.28 2.00 2xcyA1 PRO 168 HB3 0.07 0.00 -0.22 -0.04 2.02 1.83 2xcyA1 PRO 168 HG2 -0.92 -0.02 -0.04 -0.04 2.03 1.02 2xcyA1 PRO 168 HG3 -0.28 0.10 -0.05 -0.04 2.03 1.75 2xcyA1 PRO 168 HD2 -0.37 -0.01 0.16 -0.04 3.68 3.43 2xcyA1 PRO 168 HD3 -0.24 0.22 0.26 -0.04 3.65 3.85 2xcyA1 VAL 169 H 0.14 0.72 0.32 -0.55 8.24 8.87 2xcyA1 VAL 169 HA 0.14 0.09 0.77 -0.75 4.13 4.38 2xcyA1 VAL 169 HB 0.06 0.02 0.16 -0.04 2.12 2.32 2xcyA1 VAL 169 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 2xcyA1 VAL 169 HG23 0.08 0.03 0.02 -0.04 0.95 1.03 2xcyA1 ASP 170 H -0.01 0.16 0.14 -0.55 8.40 8.14 2xcyA1 ASP 170 HA -0.88 0.15 0.55 -0.75 4.63 3.70 2xcyA1 ASP 170 HB2 -0.39 0.05 0.07 -0.04 2.71 2.41 2xcyA1 ASP 170 HB3 -0.04 -0.02 0.18 -0.04 2.70 2.79 2xcyA1 LEU 171 H -0.20 0.78 0.43 -0.55 8.37 8.84 2xcyA1 LEU 171 HA -0.03 0.15 0.87 -0.75 4.35 4.60 2xcyA1 LEU 171 HB2 -0.07 0.10 -0.06 -0.04 1.64 1.57 2xcyA1 LEU 171 HB3 -0.04 -0.05 0.09 -0.04 1.64 1.59 2xcyA1 LEU 171 HG -0.07 0.10 -0.23 -0.04 1.64 1.40 2xcyA1 LEU 171 HD13 -0.17 0.00 -0.12 -0.04 0.93 0.60 2xcyA1 LEU 171 HD23 0.04 0.03 -0.15 -0.04 0.89 0.76 2xcyA1 THR 172 H -0.08 0.13 -0.06 -0.55 8.28 7.72 2xcyA1 THR 172 HA -0.09 0.11 0.31 -0.75 4.39 3.97 2xcyA1 THR 172 HB 0.08 -0.03 0.07 -0.04 4.32 4.40 2xcyA1 THR 172 HG23 -0.19 0.07 -0.07 -0.04 1.22 0.99 2xcyA1 LYS 173 H 0.08 0.07 -0.17 -0.55 8.42 7.85 2xcyA1 LYS 173 HA -0.01 0.14 0.26 -0.75 4.32 3.95 2xcyA1 LYS 173 HB2 -0.03 -0.02 0.02 -0.04 1.87 1.80 2xcyA1 LYS 173 HB3 -0.06 0.03 0.02 -0.04 1.79 1.74 2xcyA1 LYS 173 HG2 -0.06 -0.04 0.02 -0.04 1.46 1.33 2xcyA1 LYS 173 HG3 -0.22 -0.01 0.01 -0.04 1.46 1.20 2xcyA1 LYS 173 HD2 0.06 0.07 -0.12 -0.04 1.69 1.66 2xcyA1 LYS 173 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 2xcyA1 LYS 173 HE2 -0.17 -0.04 0.01 -0.04 2.99 2.75 2xcyA1 LYS 173 HE3 -0.07 0.03 0.04 -0.04 2.99 2.94 2xcyA1 GLU 174 H -0.02 0.08 -0.50 -0.55 8.60 7.61 2xcyA1 GLU 174 HA -0.02 0.09 0.53 -0.75 4.29 4.13 2xcyA1 GLU 174 HB2 0.01 0.07 0.08 -0.04 2.09 2.20 2xcyA1 GLU 174 HB3 0.04 0.01 -0.02 -0.04 1.99 1.98 2xcyA1 GLU 174 HG2 0.04 0.00 -0.00 -0.04 2.34 2.34 2xcyA1 GLU 174 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 2xcyA1 LEU 175 H -0.07 0.45 -0.01 -0.55 8.37 8.20 2xcyA1 LEU 175 HA -0.09 0.17 0.77 -0.75 4.35 4.45 2xcyA1 LEU 175 HB2 -0.08 0.02 -0.10 -0.04 1.64 1.43 2xcyA1 LEU 175 HB3 -0.12 -0.01 -0.01 -0.04 1.64 1.46 2xcyA1 LEU 175 HG 0.00 -0.08 -0.30 -0.04 1.64 1.22 2xcyA1 LEU 175 HD13 -0.13 -0.02 -0.15 -0.04 0.93 0.59 2xcyA1 LEU 175 HD23 0.07 0.06 -0.36 -0.04 0.89 0.62 2xcyA1 THR 176 H -0.15 0.51 -0.02 -0.55 8.28 8.07 2xcyA1 THR 176 HA -0.43 0.19 0.79 -0.75 4.39 4.18 2xcyA1 THR 176 HB -0.16 0.02 0.05 -0.04 4.32 4.18 2xcyA1 THR 176 HG23 -0.23 0.05 -0.07 -0.04 1.22 0.93 2xcyA1 PRO 177 HA -0.32 0.01 0.41 -0.51 4.44 4.02 2xcyA1 PRO 177 HB2 -1.26 0.03 -0.01 -0.04 2.28 0.99 2xcyA1 PRO 177 HB3 -0.33 -0.01 0.07 -0.04 2.02 1.71 2xcyA1 PRO 177 HG2 -1.15 0.06 0.01 -0.04 2.03 0.92 2xcyA1 PRO 177 HG3 -0.52 0.02 -0.03 -0.04 2.03 1.45 2xcyA1 PRO 177 HD2 -2.37 0.10 0.13 -0.04 3.68 1.50 2xcyA1 PRO 177 HD3 -0.86 0.19 0.05 -0.04 3.65 3.00 2xcyA1 ASP 178 H -0.12 0.06 0.17 -0.55 8.40 7.96 2xcyA1 ASP 178 HA -0.01 0.08 0.47 -0.75 4.63 4.42 2xcyA1 ASP 178 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.76 2xcyA1 ASP 178 HB3 0.02 -0.03 0.05 -0.04 2.70 2.70 2xcyA1 GLY 179 H 0.09 0.14 0.16 -0.55 8.43 8.27 2xcyA1 GLY 179 HA2 0.11 -0.04 0.34 -0.51 4.01 3.91 2xcyA1 GLY 179 HA3 0.15 0.06 0.45 -0.51 4.01 4.16 2xcyA1 TRP 180 H 0.35 0.30 -0.46 -0.55 7.97 7.61 2xcyA1 TRP 180 HA 0.01 -0.01 0.48 -0.75 4.62 4.35 2xcyA1 TRP 180 HB2 -0.02 0.13 -0.01 -0.04 3.23 3.28 2xcyA1 TRP 180 HB3 -0.02 0.12 -0.12 -0.04 3.23 3.16 2xcyA1 TRP 180 HD1 0.00 -0.02 -0.30 -0.04 7.22 6.86 2xcyA1 TRP 180 HE1 -0.00 -0.06 -0.05 -0.04 10.20 10.05 2xcyA1 TRP 180 HE3 -0.05 0.06 0.02 -0.04 7.59 7.58 2xcyA1 TRP 180 HZ2 -0.01 -0.02 0.00 -0.04 7.44 7.37 2xcyA1 TRP 180 HZ3 -0.04 -0.01 0.06 -0.04 7.13 7.09 2xcyA1 TRP 180 HH2 -0.03 0.06 -0.00 -0.04 7.19 7.18 2xcyA1 ALA 181 H 0.06 0.09 0.04 -0.55 8.40 8.04 2xcyA1 ALA 181 HA 0.08 0.31 0.61 -0.75 4.34 4.58 2xcyA1 ALA 181 HB3 0.07 -0.04 -0.17 -0.04 1.41 1.22 2xcyA1 TRP 182 H 0.21 0.07 0.08 -0.55 7.97 7.78 2xcyA1 TRP 182 HA -0.01 0.04 0.55 -0.75 4.62 4.44 2xcyA1 TRP 182 HB2 -0.06 0.00 0.12 -0.04 3.23 3.26 2xcyA1 TRP 182 HB3 -0.11 -0.01 0.06 -0.04 3.23 3.14 2xcyA1 TRP 182 HD1 -0.07 -0.01 -0.22 -0.04 7.22 6.88 2xcyA1 TRP 182 HE1 -0.00 0.01 -0.16 -0.04 10.20 10.00 2xcyA1 TRP 182 HE3 -0.03 -0.02 0.01 -0.04 7.59 7.51 2xcyA1 TRP 182 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.42 2xcyA1 TRP 182 HZ3 -0.03 -0.11 -0.04 -0.04 7.13 6.92 2xcyA1 TRP 182 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 2xcyA1 ASP 183 H -1.38 0.28 0.24 -0.55 8.40 7.00 2xcyA1 ASP 183 HA -0.04 0.12 0.44 -0.75 4.63 4.40 2xcyA1 ASP 183 HB2 0.13 0.12 -0.24 -0.04 2.71 2.69 2xcyA1 ASP 183 HB3 -0.17 -0.04 -0.19 -0.04 2.70 2.26 2xcyA1 ALA 184 H -0.02 0.34 0.16 -0.55 8.40 8.33 2xcyA1 ALA 184 HA -0.17 0.01 0.41 -0.75 4.34 3.84 2xcyA1 ALA 184 HB3 0.07 0.08 -0.07 -0.04 1.41 1.46 2xcyA1 VAL 185 H -0.02 0.14 0.05 -0.55 8.24 7.86 2xcyA1 VAL 185 HA -0.03 0.12 0.87 -0.75 4.13 4.34 2xcyA1 VAL 185 HB -0.04 -0.06 -0.07 -0.04 2.12 1.91 2xcyA1 VAL 185 HG13 0.05 0.01 -0.26 -0.04 0.97 0.74 2xcyA1 VAL 185 HG23 -0.11 -0.00 -0.09 -0.04 0.95 0.71 2xcyA1 GLY 186 H -0.02 0.65 0.22 -0.55 8.43 8.74 2xcyA1 GLY 186 HA2 0.02 0.16 0.32 -0.51 4.01 4.00 2xcyA1 GLY 186 HA3 0.03 -0.12 0.34 -0.51 4.01 3.75 2xcyA1 PRO 187 HA 0.06 0.11 0.26 -0.51 4.44 4.35 2xcyA1 PRO 187 HB2 0.12 0.17 -0.06 -0.04 2.28 2.47 2xcyA1 PRO 187 HB3 0.10 -0.14 0.02 -0.04 2.02 1.96 2xcyA1 PRO 187 HG2 0.26 0.01 0.09 -0.04 2.03 2.36 2xcyA1 PRO 187 HG3 0.31 -0.10 0.12 -0.04 2.03 2.32 2xcyA1 PRO 187 HD2 0.05 0.00 0.22 -0.04 3.68 3.91 2xcyA1 PRO 187 HD3 0.15 0.06 0.38 -0.04 3.65 4.19 2xcyA1 GLY 188 H 0.06 0.51 0.22 -0.55 8.43 8.67 2xcyA1 GLY 188 HA2 0.09 0.11 0.54 -0.51 4.01 4.24 2xcyA1 GLY 188 HA3 0.07 0.17 1.03 -0.51 4.01 4.76 2xcyA1 ASN 189 H 0.07 0.30 0.28 -0.55 8.53 8.63 2xcyA1 ASN 189 HA 0.08 0.09 0.67 -0.75 4.76 4.85 2xcyA1 ASN 189 HB2 0.12 0.10 0.34 -0.04 2.88 3.40 2xcyA1 ASN 189 HB3 0.12 0.08 0.05 -0.04 2.79 2.99 2xcyA1 ASN 189 HD21 0.12 -0.05 0.08 -0.04 7.03 7.13 2xcyA1 ASN 189 HD22 0.11 0.46 0.02 -0.04 7.74 8.29 2xcyA1 GLY 190 H 0.11 0.57 0.18 -0.55 8.43 8.75 2xcyA1 GLY 190 HA2 0.07 0.18 0.98 -0.51 4.01 4.74 2xcyA1 GLY 190 HA3 0.09 -0.08 0.42 -0.51 4.01 3.93 2xcyA1 ILE 191 H 0.11 0.52 0.37 -0.55 8.25 8.70 2xcyA1 ILE 191 HA 0.11 0.22 1.02 -0.75 4.18 4.78 2xcyA1 ILE 191 HB 0.10 -0.01 0.02 -0.04 1.89 1.96 2xcyA1 ILE 191 HG12 0.11 0.16 0.01 -0.04 1.49 1.74 2xcyA1 ILE 191 HG13 0.11 -0.14 -0.22 -0.04 1.21 0.92 2xcyA1 ILE 191 HG23 0.11 0.01 -0.15 -0.04 0.93 0.87 2xcyA1 ILE 191 HD13 0.12 -0.01 -0.30 -0.04 0.88 0.65 2xcyA1 ARG 192 H 0.10 0.25 0.21 -0.55 8.46 8.47 2xcyA1 ARG 192 HA 0.10 0.25 0.96 -0.75 4.34 4.90 2xcyA1 ARG 192 HB2 0.11 0.02 0.03 -0.04 1.90 2.02 2xcyA1 ARG 192 HB3 0.08 -0.00 0.15 -0.04 1.80 1.98 2xcyA1 ARG 192 HG2 0.07 0.11 -0.11 -0.04 1.67 1.71 2xcyA1 ARG 192 HG3 0.08 -0.12 0.00 -0.04 1.67 1.58 2xcyA1 ARG 192 HD2 0.05 -0.05 -0.11 -0.04 3.22 3.07 2xcyA1 ARG 192 HD3 0.05 0.28 -0.34 -0.04 3.22 3.17 2xcyA1 LEU 193 H 0.07 0.70 0.18 -0.55 8.37 8.77 2xcyA1 LEU 193 HA 0.06 0.14 0.49 -0.75 4.35 4.29 2xcyA1 LEU 193 HB2 0.05 -0.21 0.05 -0.04 1.64 1.49 2xcyA1 LEU 193 HB3 0.04 -0.02 0.10 -0.04 1.64 1.73 2xcyA1 LEU 193 HG 0.07 0.15 -0.14 -0.04 1.64 1.68 2xcyA1 LEU 193 HD13 0.06 0.00 -0.08 -0.04 0.93 0.87 2xcyA1 LEU 193 HD23 0.08 0.02 -0.21 -0.04 0.89 0.74 2xcyA1 THR 194 H 0.04 0.20 0.18 -0.55 8.28 8.16 2xcyA1 THR 194 HA 0.03 0.12 0.43 -0.75 4.39 4.22 2xcyA1 THR 194 HB 0.02 0.02 0.08 -0.04 4.32 4.40 2xcyA1 THR 194 HG23 0.03 0.02 0.09 -0.04 1.22 1.32 2xcyA1 THR 195 H 0.03 -0.01 -0.31 -0.55 8.28 7.44 2xcyA1 THR 195 HA 0.02 0.17 0.53 -0.75 4.39 4.35 2xcyA1 THR 195 HB 0.01 0.01 0.11 -0.04 4.32 4.42 2xcyA1 THR 195 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 2xcyA1 GLY 196 H 0.03 0.40 -0.34 -0.55 8.43 7.97 2xcyA1 GLY 196 HA2 0.03 0.06 0.24 -0.51 4.01 3.83 2xcyA1 GLY 196 HA3 0.02 0.15 0.62 -0.51 4.01 4.28 2xcyA1 GLU 197 H 0.03 -0.04 -0.10 -0.55 8.60 7.95 2xcyA1 GLU 197 HA 0.02 0.20 0.63 -0.75 4.29 4.39 2xcyA1 GLU 197 HB2 0.05 -0.11 -0.01 -0.04 2.09 1.97 2xcyA1 GLU 197 HB3 0.04 0.19 0.13 -0.04 1.99 2.31 2xcyA1 GLU 197 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 2xcyA1 GLU 197 HG3 0.01 -0.00 -0.00 -0.04 2.34 2.31 2xcyA1 LEU 198 H 0.06 0.55 0.39 -0.55 8.37 8.82 2xcyA1 LEU 198 HA 0.13 0.34 1.09 -0.75 4.35 5.16 2xcyA1 LEU 198 HB2 0.27 -0.14 0.15 -0.04 1.64 1.89 2xcyA1 LEU 198 HB3 0.28 0.07 0.02 -0.04 1.64 1.96 2xcyA1 LEU 198 HG 0.10 0.01 -0.04 -0.04 1.64 1.68 2xcyA1 LEU 198 HD13 0.36 -0.03 -0.09 -0.04 0.93 1.13 2xcyA1 LEU 198 HD23 0.16 0.01 -0.12 -0.04 0.89 0.90 2xcyA1 VAL 199 H 0.12 0.64 0.28 -0.55 8.24 8.73 2xcyA1 VAL 199 HA 0.09 0.31 0.98 -0.75 4.13 4.76 2xcyA1 VAL 199 HB 0.11 -0.04 0.00 -0.04 2.12 2.14 2xcyA1 VAL 199 HG13 0.10 0.01 -0.21 -0.04 0.97 0.82 2xcyA1 VAL 199 HG23 0.10 -0.01 -0.28 -0.04 0.95 0.72 2xcyA1 ILE 200 H -0.03 0.78 0.28 -0.55 8.25 8.73 2xcyA1 ILE 200 HA -0.03 0.20 1.00 -0.75 4.18 4.58 2xcyA1 ILE 200 HB -0.51 -0.05 0.10 -0.04 1.89 1.39 2xcyA1 ILE 200 HG12 -0.19 0.03 -0.13 -0.04 1.49 1.16 2xcyA1 ILE 200 HG13 0.02 0.00 -0.28 -0.04 1.21 0.91 2xcyA1 ILE 200 HG23 -0.41 0.04 -0.12 -0.04 0.93 0.39 2xcyA1 ILE 200 HD13 -0.00 -0.01 -0.25 -0.04 0.88 0.58 2xcyA1 PRO 201 HA -0.03 0.08 0.61 -0.51 4.44 4.59 2xcyA1 PRO 201 HB2 0.02 0.07 -0.23 -0.04 2.28 2.09 2xcyA1 PRO 201 HB3 0.04 -0.05 -0.21 -0.04 2.02 1.76 2xcyA1 PRO 201 HG2 0.02 0.05 0.14 -0.04 2.03 2.20 2xcyA1 PRO 201 HG3 0.05 -0.01 0.12 -0.04 2.03 2.15 2xcyA1 PRO 201 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 2xcyA1 PRO 201 HD3 0.03 0.13 0.31 -0.04 3.65 4.09 2xcyA1 ALA 202 H -0.04 0.58 0.33 -0.55 8.40 8.73 2xcyA1 ALA 202 HA -0.02 0.07 0.61 -0.75 4.34 4.25 2xcyA1 ALA 202 HB3 -0.08 0.03 0.02 -0.04 1.41 1.35 2xcyA1 GLY 204 HA2 0.03 -0.10 0.22 -0.51 4.01 3.65 2xcyA1 GLY 204 HA3 0.26 -0.09 0.25 -0.51 4.01 3.93 2xcyA1 ARG 205 H 0.03 0.59 -1.03 -0.55 8.46 7.49 2xcyA1 ARG 205 HA -0.01 0.05 0.69 -0.75 4.34 4.32 2xcyA1 ARG 205 HB2 -0.05 0.02 -0.13 -0.04 1.90 1.70 2xcyA1 ARG 205 HB3 -0.01 0.04 -0.46 -0.04 1.80 1.33 2xcyA1 ARG 205 HG2 -0.02 -0.04 -0.17 -0.04 1.67 1.40 2xcyA1 ARG 205 HG3 -0.10 -0.02 -0.41 -0.04 1.67 1.10 2xcyA1 ARG 205 HD2 -0.24 -0.05 -0.16 -0.04 3.22 2.73 2xcyA1 ARG 205 HD3 -0.31 -0.02 -0.14 -0.04 3.22 2.71 2xcyA1 ASN 206 H -0.04 0.58 0.27 -0.55 8.53 8.78 2xcyA1 ASN 206 HA -0.06 0.23 0.95 -0.75 4.76 5.13 2xcyA1 ASN 206 HB2 0.01 -0.05 0.03 -0.04 2.88 2.83 2xcyA1 ASN 206 HB3 0.02 -0.00 -0.11 -0.04 2.79 2.66 2xcyA1 ASN 206 HD21 -0.33 -0.01 -0.21 -0.04 7.03 6.44 2xcyA1 ASN 206 HD22 0.04 -0.02 -0.17 -0.04 7.74 7.56 2xcyA1 ILE 207 H -0.12 0.79 0.27 -0.55 8.25 8.64 2xcyA1 ILE 207 HA -0.05 0.27 1.01 -0.75 4.18 4.66 2xcyA1 ILE 207 HB -0.45 -0.04 0.11 -0.04 1.89 1.47 2xcyA1 ILE 207 HG12 -0.19 0.05 -0.07 -0.04 1.49 1.23 2xcyA1 ILE 207 HG13 -0.19 -0.03 -0.29 -0.04 1.21 0.66 2xcyA1 ILE 207 HG23 -0.25 -0.02 -0.17 -0.04 0.93 0.44 2xcyA1 ILE 207 HD13 -0.41 0.00 -0.13 -0.04 0.88 0.30 2xcyA1 ILE 208 H 0.10 0.76 0.31 -0.55 8.25 8.86 2xcyA1 ILE 208 HA 0.13 0.34 1.07 -0.75 4.18 4.97 2xcyA1 ILE 208 HB 0.08 -0.06 0.02 -0.04 1.89 1.88 2xcyA1 ILE 208 HG12 0.06 0.05 -0.22 -0.04 1.49 1.34 2xcyA1 ILE 208 HG13 0.07 0.01 -0.12 -0.04 1.21 1.12 2xcyA1 ILE 208 HG23 0.06 0.00 -0.14 -0.04 0.93 0.81 2xcyA1 ILE 208 HD13 0.08 0.01 -0.27 -0.04 0.88 0.66 2xcyA1 GLY 209 H 0.19 0.59 0.31 -0.55 8.43 8.97 2xcyA1 GLY 209 HA2 -0.26 0.32 0.92 -0.51 4.01 4.47 2xcyA1 GLY 209 HA3 -0.26 -0.07 0.31 -0.51 4.01 3.48 2xcyA1 ARG 210 H -0.25 0.74 0.33 -0.55 8.46 8.73 2xcyA1 ARG 210 HA -0.07 0.16 0.85 -0.75 4.34 4.52 2xcyA1 ARG 210 HB2 -0.07 0.05 0.04 -0.04 1.90 1.88 2xcyA1 ARG 210 HB3 -0.05 -0.05 0.09 -0.04 1.80 1.75 2xcyA1 ARG 210 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.60 2xcyA1 ARG 210 HG3 -0.01 -0.00 -0.38 -0.04 1.67 1.24 2xcyA1 ARG 210 HD2 -0.01 0.02 -0.08 -0.04 3.22 3.11 2xcyA1 ARG 210 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 2xcyA1 GLY 211 H -0.05 0.14 0.12 -0.55 8.43 8.09 2xcyA1 GLY 211 HA2 -0.05 0.02 0.31 -0.51 4.01 3.78 2xcyA1 GLY 211 HA3 -0.09 0.11 0.61 -0.51 4.01 4.13 2xcyA1 ALA 212 H -0.06 0.17 0.11 -0.55 8.40 8.07 2xcyA1 ALA 212 HA -0.02 0.09 0.22 -0.75 4.34 3.88 2xcyA1 ALA 212 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 2xcyA1 PRO 213 HA 0.05 0.03 0.50 -0.51 4.44 4.50 2xcyA1 PRO 213 HB2 0.00 0.05 0.10 -0.04 2.28 2.39 2xcyA1 PRO 213 HB3 0.03 -0.26 0.16 -0.04 2.02 1.90 2xcyA1 PRO 213 HG2 0.01 0.07 0.09 -0.04 2.03 2.15 2xcyA1 PRO 213 HG3 0.02 0.13 0.14 -0.04 2.03 2.27 2xcyA1 PRO 213 HD2 -0.01 0.08 0.19 -0.04 3.68 3.90 2xcyA1 PRO 213 HD3 -0.01 0.26 0.18 -0.04 3.65 4.05 2xcyA1 GLY 214 H 0.15 0.14 0.16 -0.55 8.43 8.34 2xcyA1 GLY 214 HA2 -0.12 -0.00 0.30 -0.51 4.01 3.68 2xcyA1 GLY 214 HA3 -0.05 0.08 0.43 -0.51 4.01 3.95 2xcyA1 ASN 215 H 0.04 0.43 -0.47 -0.55 8.53 8.00 2xcyA1 ASN 215 HA 0.06 0.11 0.56 -0.75 4.76 4.73 2xcyA1 ASN 215 HB2 0.01 0.04 -0.24 -0.04 2.88 2.64 2xcyA1 ASN 215 HB3 -0.01 -0.03 -0.08 -0.04 2.79 2.62 2xcyA1 ASN 215 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.97 2xcyA1 ASN 215 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66 2xcyA1 ARG 216 H -0.06 0.01 -0.08 -0.55 8.46 7.77 2xcyA1 ARG 216 HA -0.29 0.21 0.28 -0.75 4.34 3.79 2xcyA1 ARG 216 HB2 -1.50 -0.05 -0.07 -0.04 1.90 0.25 2xcyA1 ARG 216 HB3 -0.98 0.03 -0.06 -0.04 1.80 0.75 2xcyA1 ARG 216 HG2 -0.02 -0.24 -0.04 -0.04 1.67 1.33 2xcyA1 ARG 216 HG3 -0.27 -0.02 -0.10 -0.04 1.67 1.23 2xcyA1 ARG 216 HD2 -0.22 -0.02 -0.57 -0.04 3.22 2.37 2xcyA1 ARG 216 HD3 -0.12 0.18 -0.80 -0.04 3.22 2.43 2xcyA1 THR 217 H -0.32 0.61 0.34 -0.55 8.28 8.36 2xcyA1 THR 217 HA -0.25 0.11 0.82 -0.75 4.39 4.31 2xcyA1 THR 217 HB -0.14 -0.07 0.12 -0.04 4.32 4.20 2xcyA1 THR 217 HG23 -0.04 0.02 -0.08 -0.04 1.22 1.08 2xcyA1 TRP 218 H 0.01 0.15 0.12 -0.55 7.97 7.70 2xcyA1 TRP 218 HA -0.00 0.37 1.01 -0.75 4.62 5.24 2xcyA1 TRP 218 HB2 0.01 -0.03 -0.01 -0.04 3.23 3.16 2xcyA1 TRP 218 HB3 0.02 0.05 -0.07 -0.04 3.23 3.19 2xcyA1 TRP 218 HD1 0.01 -0.01 -0.05 -0.04 7.22 7.13 2xcyA1 TRP 218 HE1 -0.10 -0.01 -0.11 -0.04 10.20 9.94 2xcyA1 TRP 218 HE3 -0.00 0.14 -0.49 -0.04 7.59 7.19 2xcyA1 TRP 218 HZ2 -1.41 -0.03 -0.13 -0.04 7.44 5.83 2xcyA1 TRP 218 HZ3 0.00 -0.01 -0.20 -0.04 7.13 6.88 2xcyA1 TRP 218 HH2 -0.52 -0.03 -0.12 -0.04 7.19 6.48 2xcyA1 SER 219 H 0.22 0.59 0.38 -0.55 8.46 9.11 2xcyA1 SER 219 HA 0.08 0.17 0.64 -0.75 4.49 4.62 2xcyA1 SER 219 HB2 0.04 0.00 0.12 -0.04 3.95 4.07 2xcyA1 SER 219 HB3 0.05 0.02 -0.14 -0.04 3.93 3.82 2xcyA1 VAL 220 H 0.01 0.18 0.18 -0.55 8.24 8.05 2xcyA1 VAL 220 HA -0.02 0.30 1.04 -0.75 4.13 4.68 2xcyA1 VAL 220 HB -0.06 -0.06 0.08 -0.04 2.12 2.04 2xcyA1 VAL 220 HG13 -0.10 -0.00 -0.26 -0.04 0.97 0.56 2xcyA1 VAL 220 HG23 -0.09 0.02 -0.11 -0.04 0.95 0.72 2xcyA1 GLN 221 H -0.01 0.83 0.28 -0.55 8.47 9.03 2xcyA1 GLN 221 HA 0.03 0.12 0.86 -0.75 4.36 4.61 2xcyA1 GLN 221 HB2 0.06 -0.00 -0.01 -0.04 2.15 2.16 2xcyA1 GLN 221 HB3 0.04 -0.08 0.15 -0.04 2.02 2.09 2xcyA1 GLN 221 HG2 0.06 0.06 -0.33 -0.04 2.40 2.16 2xcyA1 GLN 221 HG3 0.09 0.04 -0.07 -0.04 2.39 2.41 2xcyA1 GLN 221 HE21 0.27 0.22 -0.03 -0.04 6.97 7.39 2xcyA1 GLN 221 HE22 0.17 0.03 -0.28 -0.04 7.69 7.57 2xcyA1 ARG 222 H 0.02 0.13 0.03 -0.55 8.46 8.08 2xcyA1 ARG 222 HA 0.01 0.19 0.65 -0.75 4.34 4.44 2xcyA1 ARG 222 HB2 0.03 -0.07 0.07 -0.04 1.90 1.90 2xcyA1 ARG 222 HB3 0.05 0.09 0.04 -0.04 1.80 1.94 2xcyA1 ARG 222 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 2xcyA1 ARG 222 HG3 0.01 -0.03 0.01 -0.04 1.67 1.61 2xcyA1 ARG 222 HD2 -0.05 0.05 -0.10 -0.04 3.22 3.08 2xcyA1 ARG 222 HD3 -0.10 -0.03 -0.08 -0.04 3.22 2.97 2xcyA1 LEU 223 H 0.05 0.70 0.30 -0.55 8.37 8.87 2xcyA1 LEU 223 HA 0.06 0.10 0.85 -0.75 4.35 4.61 2xcyA1 LEU 223 HB2 0.02 0.03 -0.27 -0.04 1.64 1.38 2xcyA1 LEU 223 HB3 0.10 0.02 -0.14 -0.04 1.64 1.59 2xcyA1 LEU 223 HG -0.07 0.05 -0.33 -0.04 1.64 1.24 2xcyA1 LEU 223 HD13 -0.17 0.01 -0.26 -0.04 0.93 0.47 2xcyA1 LEU 223 HD23 -0.34 0.02 -0.20 -0.04 0.89 0.33 2xcyA1 SER 224 H 0.12 0.19 0.08 -0.55 8.46 8.31 2xcyA1 SER 224 HA 0.06 0.14 0.92 -0.75 4.49 4.85 2xcyA1 SER 224 HB2 0.10 0.02 0.11 -0.04 3.95 4.14 2xcyA1 SER 224 HB3 0.07 0.00 0.02 -0.04 3.93 3.98 2xcyA1 GLY 225 H -0.00 0.19 0.15 -0.55 8.43 8.22 2xcyA1 GLY 225 HA2 -0.07 0.03 0.29 -0.51 4.01 3.75 2xcyA1 GLY 225 HA3 0.02 0.04 0.37 -0.51 4.01 3.92 2xcyA1 ALA 226 H -0.18 0.03 -0.39 -0.55 8.40 7.32 2xcyA1 ALA 226 HA -1.69 0.06 0.47 -0.75 4.34 2.42 2xcyA1 ALA 226 HB3 -0.17 0.01 -0.06 -0.04 1.41 1.15 2xcyA1 GLY 227 H -0.40 0.02 -0.04 -0.55 8.43 7.47 2xcyA1 GLY 227 HA2 -0.15 0.08 0.44 -0.51 4.01 3.87 2xcyA1 GLY 227 HA3 -0.13 0.11 0.18 -0.51 4.01 3.66 2xcyA1 ALA 228 H -0.03 0.11 0.01 -0.55 8.40 7.95 2xcyA1 ALA 228 HA 0.05 0.18 0.54 -0.75 4.34 4.36 2xcyA1 ALA 228 HB3 0.13 -0.02 -0.02 -0.04 1.41 1.46 2xcyA1 GLU 229 H 0.02 0.05 -0.06 -0.55 8.60 8.06 2xcyA1 GLU 229 HA 0.04 0.49 0.89 -0.75 4.29 4.95 2xcyA1 GLU 229 HB2 -0.02 -0.13 0.14 -0.04 2.09 2.04 2xcyA1 GLU 229 HB3 -0.03 0.10 0.03 -0.04 1.99 2.06 2xcyA1 GLU 229 HG2 0.12 0.21 0.04 -0.04 2.34 2.67 2xcyA1 GLU 229 HG3 0.12 -0.15 -0.20 -0.04 2.34 2.08 2xcyA1 GLY 230 H 0.02 0.30 -0.07 -0.55 8.43 8.13 2xcyA1 GLY 230 HA2 0.03 0.02 0.69 -0.51 4.01 4.23 2xcyA1 GLY 230 HA3 0.02 0.03 0.15 -0.51 4.01 3.70 2xcyA1 THR 231 H 0.08 0.24 0.13 -0.55 8.28 8.18 2xcyA1 THR 231 HA 0.08 0.24 0.79 -0.75 4.39 4.75 2xcyA1 THR 231 HB 0.15 -0.04 0.15 -0.04 4.32 4.54 2xcyA1 THR 231 HG23 0.09 0.02 -0.15 -0.04 1.22 1.14 2xcyA1 ILE 232 H 0.13 0.36 0.23 -0.55 8.25 8.42 2xcyA1 ILE 232 HA 0.18 0.34 1.03 -0.75 4.18 4.98 2xcyA1 ILE 232 HB 0.10 -0.02 -0.22 -0.04 1.89 1.71 2xcyA1 ILE 232 HG12 0.14 -0.07 -0.19 -0.04 1.49 1.33 2xcyA1 ILE 232 HG13 0.19 0.04 -0.09 -0.04 1.21 1.30 2xcyA1 ILE 232 HG23 0.10 0.03 -0.04 -0.04 0.93 0.98 2xcyA1 ILE 232 HD13 0.22 -0.01 -0.20 -0.04 0.88 0.85 2xcyA1 VAL 233 H 0.29 0.58 0.31 -0.55 8.24 8.86 2xcyA1 VAL 233 HA 0.15 0.10 0.39 -0.75 4.13 4.02 2xcyA1 VAL 233 HB 0.24 0.05 -0.27 -0.04 2.12 2.09 2xcyA1 VAL 233 HG13 0.11 -0.01 -0.38 -0.04 0.97 0.65 2xcyA1 VAL 233 HG23 0.12 0.02 -0.09 -0.04 0.95 0.96 2xcyA1 GLN 234 H 0.10 0.15 0.06 -0.55 8.47 8.24 2xcyA1 GLN 234 HA 0.09 0.31 0.96 -0.75 4.36 4.96 2xcyA1 GLN 234 HB2 0.08 -0.08 0.02 -0.04 2.15 2.12 2xcyA1 GLN 234 HB3 0.06 -0.02 0.13 -0.04 2.02 2.15 2xcyA1 GLN 234 HG2 0.03 0.13 -0.15 -0.04 2.40 2.36 2xcyA1 GLN 234 HG3 0.04 0.18 -0.23 -0.04 2.39 2.35 2xcyA1 GLN 234 HE21 0.03 -0.25 0.12 -0.04 6.97 6.83 2xcyA1 GLN 234 HE22 0.02 0.59 0.15 -0.04 7.69 8.41 2xcyA1 THR 235 H 0.04 0.44 0.03 -0.55 8.28 8.25 2xcyA1 THR 235 HA -0.04 0.13 0.37 -0.75 4.39 4.09 2xcyA1 THR 235 HB -0.06 0.19 0.03 -0.04 4.32 4.43 2xcyA1 THR 235 HG23 -0.18 0.03 -0.33 -0.04 1.22 0.70 2xcyA1 PRO 236 HA 0.01 0.07 0.40 -0.51 4.44 4.41 2xcyA1 PRO 236 HB2 -0.01 -0.08 0.07 -0.04 2.28 2.22 2xcyA1 PRO 236 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2xcyA1 PRO 236 HG2 -0.03 0.11 -0.20 -0.04 2.03 1.87 2xcyA1 PRO 236 HG3 -0.00 0.07 -0.06 -0.04 2.03 1.99 2xcyA1 PRO 236 HD2 -0.07 0.13 0.04 -0.04 3.68 3.75 2xcyA1 PRO 236 HD3 -0.06 0.11 0.08 -0.04 3.65 3.73 2xcyA1 ASP 237 H -0.01 0.56 -0.16 -0.55 8.40 8.24 2xcyA1 ASP 237 HA -0.00 0.09 0.54 -0.75 4.63 4.51 2xcyA1 ASP 237 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.75 2xcyA1 ASP 237 HB3 -0.01 -0.08 0.01 -0.04 2.70 2.58 2xcyA1 GLY 238 H 0.01 0.74 -0.43 -0.55 8.43 8.20 2xcyA1 GLY 238 HA2 0.02 -0.00 0.29 -0.51 4.01 3.80 2xcyA1 GLY 238 HA3 0.01 0.05 0.53 -0.51 4.01 4.09 2xcyA1 LYS 239 H -0.00 -0.01 -0.38 -0.55 8.42 7.47 2xcyA1 LYS 239 HA -0.04 0.09 0.68 -0.75 4.32 4.31 2xcyA1 LYS 239 HB2 -0.02 -0.06 0.02 -0.04 1.87 1.77 2xcyA1 LYS 239 HB3 -0.07 0.14 0.22 -0.04 1.79 2.04 2xcyA1 LYS 239 HG2 -0.04 -0.00 -0.05 -0.04 1.46 1.32 2xcyA1 LYS 239 HG3 -0.02 0.00 -0.09 -0.04 1.46 1.30 2xcyA1 LYS 239 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.57 2xcyA1 LYS 239 HD3 -0.08 0.01 -0.04 -0.04 1.68 1.54 2xcyA1 LYS 239 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.88 2xcyA1 LYS 239 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.86 2xcyA1 LEU 240 H -0.12 0.73 0.39 -0.55 8.37 8.83 2xcyA1 LEU 240 HA 0.10 0.26 0.92 -0.75 4.35 4.88 2xcyA1 LEU 240 HB2 -0.25 -0.07 -0.24 -0.04 1.64 1.05 2xcyA1 LEU 240 HB3 0.26 0.02 -0.09 -0.04 1.64 1.79 2xcyA1 LEU 240 HG -0.03 -0.04 -0.05 -0.04 1.64 1.48 2xcyA1 LEU 240 HD13 0.15 0.00 -0.32 -0.04 0.93 0.72 2xcyA1 LEU 240 HD23 0.09 0.02 -0.20 -0.04 0.89 0.76 2xcyA1 TYR 241 H 0.29 0.31 0.17 -0.55 8.29 8.50 2xcyA1 TYR 241 HA 0.10 0.25 0.93 -0.75 4.56 5.09 2xcyA1 TYR 241 HB2 0.05 -0.04 -0.31 -0.04 3.06 2.72 2xcyA1 TYR 241 HB3 0.10 0.03 0.01 -0.04 2.98 3.08 2xcyA1 TYR 241 HD2 0.08 -0.07 -0.20 -0.04 7.15 6.93 2xcyA1 TYR 241 HE2 0.09 0.03 -0.19 -0.04 6.85 6.73 2xcyA1 ARG 242 H 0.03 0.67 0.29 -0.55 8.46 8.90 2xcyA1 ARG 242 HA 0.07 0.36 1.08 -0.75 4.34 5.09 2xcyA1 ARG 242 HB2 -0.15 -0.02 0.12 -0.04 1.90 1.81 2xcyA1 ARG 242 HB3 0.22 -0.01 -0.04 -0.04 1.80 1.93 2xcyA1 ARG 242 HG2 -0.02 -0.11 -0.16 -0.04 1.67 1.34 2xcyA1 ARG 242 HG3 -0.31 -0.02 -0.13 -0.04 1.67 1.17 2xcyA1 ARG 242 HD2 0.06 0.31 -0.03 -0.04 3.22 3.52 2xcyA1 ARG 242 HD3 -0.03 -0.07 -0.14 -0.04 3.22 2.94 2xcyA1 ASN 243 H 0.05 0.53 0.11 -0.55 8.53 8.67 2xcyA1 ASN 243 HA -0.09 0.17 0.83 -0.75 4.76 4.91 2xcyA1 ASN 243 HB2 -0.20 0.02 -0.21 -0.04 2.88 2.45 2xcyA1 ASN 243 HB3 0.19 -0.04 -0.02 -0.04 2.79 2.89 2xcyA1 ASN 243 HD21 -0.77 0.01 -0.11 -0.04 7.03 6.12 2xcyA1 ASN 243 HD22 -0.08 -0.01 -0.13 -0.04 7.74 7.47 2xcyA1 ASP 244 H 0.11 0.25 0.12 -0.55 8.40 8.32 2xcyA1 ASP 244 HA 0.05 0.19 0.85 -0.75 4.63 4.97 2xcyA1 ASP 244 HB2 -0.02 0.04 -0.02 -0.04 2.71 2.68 2xcyA1 ASP 244 HB3 -0.07 0.10 -0.11 -0.04 2.70 2.59 2xcyA1 ARG 245 H -0.00 0.59 0.26 -0.55 8.46 8.75 2xcyA1 ARG 245 HA 0.00 0.11 0.56 -0.75 4.34 4.26 2xcyA1 ARG 245 HB2 -0.06 0.07 -0.02 -0.04 1.90 1.86 2xcyA1 ARG 245 HB3 -0.03 -0.11 0.13 -0.04 1.80 1.75 2xcyA1 ARG 245 HG2 -0.02 0.15 -0.40 -0.04 1.67 1.35 2xcyA1 ARG 245 HG3 -0.03 -0.10 -0.18 -0.04 1.67 1.32 2xcyA1 ARG 245 HD2 -0.09 -0.15 -0.56 -0.04 3.22 2.38 2xcyA1 ARG 245 HD3 -0.02 -0.08 -0.16 -0.04 3.22 2.91 2xcyA1 PRO 246 HA -0.03 0.05 0.49 -0.51 4.44 4.44 2xcyA1 PRO 246 HB2 -0.00 0.08 0.06 -0.04 2.28 2.38 2xcyA1 PRO 246 HB3 0.03 0.20 0.20 -0.04 2.02 2.41 2xcyA1 PRO 246 HG2 -0.02 -0.07 -0.12 -0.04 2.03 1.79 2xcyA1 PRO 246 HG3 -0.00 0.01 -0.08 -0.04 2.03 1.92 2xcyA1 PRO 246 HD2 -0.01 -0.05 0.15 -0.04 3.68 3.73 2xcyA1 PRO 246 HD3 0.02 0.21 0.16 -0.04 3.65 4.00 2xcyA1 SER 247 H -0.04 0.12 0.12 -0.55 8.46 8.11 2xcyA1 SER 247 HA -0.04 0.10 0.46 -0.75 4.49 4.26 2xcyA1 SER 247 HB2 -0.05 -0.02 0.06 -0.04 3.95 3.90 2xcyA1 SER 247 HB3 -0.06 0.02 0.07 -0.04 3.93 3.93 2xcyA1 GLN 248 H -0.02 0.11 -0.11 -0.55 8.47 7.90 2xcyA1 GLN 248 HA -0.03 0.16 0.78 -0.75 4.36 4.51 2xcyA1 GLN 248 HB2 -0.01 0.02 -0.02 -0.04 2.15 2.10 2xcyA1 GLN 248 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 2xcyA1 GLN 248 HG2 -0.02 -0.11 -0.22 -0.04 2.40 2.01 2xcyA1 GLN 248 HG3 -0.02 -0.02 -0.04 -0.04 2.39 2.28 2xcyA1 GLN 248 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.84 2xcyA1 GLN 248 HE22 -0.04 -0.06 -0.15 -0.04 7.69 7.41 2xcyA1 LYS 249 H -0.03 0.08 0.06 -0.55 8.42 7.97 2xcyA1 LYS 249 HA -0.05 -0.02 0.17 -0.75 4.32 3.66 2xcyA1 LYS 249 HB2 -0.04 -0.13 0.11 -0.04 1.87 1.77 2xcyA1 LYS 249 HB3 -0.07 0.31 0.13 -0.04 1.79 2.12 2xcyA1 LYS 249 HG2 -0.04 0.25 -0.22 -0.04 1.46 1.42 2xcyA1 LYS 249 HG3 -0.03 -0.11 0.04 -0.04 1.46 1.32 2xcyA1 LYS 249 HD2 -0.03 -0.14 0.07 -0.04 1.69 1.56 2xcyA1 LYS 249 HD3 -0.04 0.17 0.18 -0.04 1.68 1.95 2xcyA1 LYS 249 HE2 -0.02 0.23 0.06 -0.04 2.99 3.22 2xcyA1 LYS 249 HE3 -0.02 -0.10 0.06 -0.04 2.99 2.89 2xcyA1 GLY 250 H -0.13 0.64 0.28 -0.55 8.43 8.67 2xcyA1 GLY 250 HA2 -0.34 -0.07 0.39 -0.51 4.01 3.47 2xcyA1 GLY 250 HA3 -0.12 0.07 0.70 -0.51 4.01 4.15 2xcyA1 TYR 251 H 0.05 0.29 0.20 -0.55 8.29 8.27 2xcyA1 TYR 251 HA 0.00 0.19 0.90 -0.75 4.56 4.90 2xcyA1 TYR 251 HB2 0.01 -0.09 -0.07 -0.04 3.06 2.87 2xcyA1 TYR 251 HB3 0.00 0.26 -0.08 -0.04 2.98 3.11 2xcyA1 TYR 251 HD2 0.00 0.02 -0.27 -0.04 7.15 6.87 2xcyA1 TYR 251 HE2 0.00 0.02 -0.05 -0.04 6.85 6.79 2xcyA1 ARG 252 H 0.11 0.63 0.16 -0.55 8.46 8.81 2xcyA1 ARG 252 HA 0.06 0.20 0.42 -0.75 4.34 4.26 2xcyA1 ARG 252 HB2 -0.03 -0.06 0.09 -0.04 1.90 1.86 2xcyA1 ARG 252 HB3 0.00 -0.01 0.01 -0.04 1.80 1.76 2xcyA1 ARG 252 HG2 0.07 0.24 -0.02 -0.04 1.67 1.93 2xcyA1 ARG 252 HG3 -0.04 -0.05 -0.08 -0.04 1.67 1.47 2xcyA1 ARG 252 HD2 0.09 -0.04 -0.10 -0.04 3.22 3.13 2xcyA1 ARG 252 HD3 0.23 0.01 -0.12 -0.04 3.22 3.30 2xcyA1 VAL 254 HA -0.13 0.12 0.46 -0.75 4.13 3.83 2xcyA1 VAL 254 HB -0.04 0.02 0.06 -0.04 2.12 2.11 2xcyA1 VAL 254 HG13 -0.25 -0.01 -0.17 -0.04 0.97 0.50 2xcyA1 VAL 254 HG23 -0.10 -0.02 -0.24 -0.04 0.95 0.55 2xcyA1 ALA 255 H -0.45 0.48 0.32 -0.55 8.40 8.20 2xcyA1 ALA 255 HA -0.29 0.21 0.53 -0.75 4.34 4.05 2xcyA1 ALA 255 HB3 -1.10 -0.00 -0.13 -0.04 1.41 0.13 2xcyA1 ARG 256 H -0.08 0.20 0.16 -0.55 8.46 8.18 2xcyA1 ARG 256 HA -0.04 0.30 1.06 -0.75 4.34 4.90 2xcyA1 ARG 256 HB2 -0.05 -0.08 0.09 -0.04 1.90 1.82 2xcyA1 ARG 256 HB3 -0.04 0.00 0.13 -0.04 1.80 1.85 2xcyA1 ARG 256 HG2 0.19 0.09 -0.03 -0.04 1.67 1.88 2xcyA1 ARG 256 HG3 0.02 -0.03 -0.34 -0.04 1.67 1.27 2xcyA1 ARG 256 HD2 0.03 -0.06 -0.05 -0.04 3.22 3.10 2xcyA1 ARG 256 HD3 0.05 -0.09 -0.02 -0.04 3.22 3.12 2xcyA1 GLY 257 H -0.45 0.59 0.30 -0.55 8.43 8.32 2xcyA1 GLY 257 HA2 -0.38 0.05 0.55 -0.51 4.01 3.71 2xcyA1 GLY 257 HA3 -1.26 0.11 0.50 -0.51 4.01 2.85 2xcyA1 THR 258 H -0.36 0.68 0.32 -0.55 8.28 8.37 2xcyA1 THR 258 HA -0.14 0.16 0.77 -0.75 4.39 4.43 2xcyA1 THR 258 HB -0.05 -0.04 0.21 -0.04 4.32 4.40 2xcyA1 THR 258 HG23 -0.09 0.03 -0.12 -0.04 1.22 1.00 2xcyA1 LEU 259 H 0.00 0.18 0.13 -0.55 8.37 8.14 2xcyA1 LEU 259 HA 0.10 0.14 0.44 -0.75 4.35 4.28 2xcyA1 LEU 259 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 2xcyA1 LEU 259 HB3 0.05 0.06 0.07 -0.04 1.64 1.77 2xcyA1 LEU 259 HG 0.05 -0.04 0.02 -0.04 1.64 1.62 2xcyA1 LEU 259 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.90 2xcyA1 LEU 259 HD23 0.09 0.02 -0.09 -0.04 0.89 0.87 2xcyA1 GLU 260 H 0.00 -0.06 -0.49 -0.55 8.60 7.51 2xcyA1 GLU 260 HA 0.03 0.20 0.76 -0.75 4.29 4.54 2xcyA1 GLU 260 HB2 -0.00 -0.03 0.01 -0.04 2.09 2.03 2xcyA1 GLU 260 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 2xcyA1 GLU 260 HG2 0.01 0.06 -0.04 -0.04 2.34 2.33 2xcyA1 GLU 260 HG3 0.01 -0.10 -0.11 -0.04 2.34 2.10 2xcyA1 GLY 261 H 0.03 0.31 -0.13 -0.55 8.43 8.09 2xcyA1 GLY 261 HA2 0.18 0.08 0.26 -0.51 4.01 4.02 2xcyA1 GLY 261 HA3 0.08 0.17 0.68 -0.51 4.01 4.42 2xcyA1 PHE 262 H 0.28 0.22 0.18 -0.55 8.34 8.46 2xcyA1 PHE 262 HA -0.03 0.10 1.05 -0.75 4.62 5.00 2xcyA1 PHE 262 HB2 0.01 -0.05 0.03 -0.04 3.15 3.09 2xcyA1 PHE 262 HB3 -0.11 0.27 -0.08 -0.04 3.06 3.10 2xcyA1 PHE 262 HD2 -0.10 -0.03 -0.43 -0.04 7.28 6.67 2xcyA1 PHE 262 HE2 -0.02 0.00 -0.32 -0.04 7.38 7.00 2xcyA1 PHE 262 HZ 0.03 -0.04 -0.31 -0.04 7.32 6.95 2xcyA1 GLY 263 H -0.02 0.56 0.33 -0.55 8.43 8.75 2xcyA1 GLY 263 HA2 0.03 0.05 0.73 -0.51 4.01 4.31 2xcyA1 GLY 263 HA3 -0.01 0.00 0.43 -0.51 4.01 3.93 2xcyA1 ALA 264 H 0.02 0.02 0.15 -0.55 8.40 8.04 2xcyA1 ALA 264 HA 0.10 0.08 0.42 -0.75 4.34 4.18 2xcyA1 ALA 264 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 2xcyA1 PHE 265 H 0.31 0.11 0.16 -0.55 8.34 8.38 2xcyA1 PHE 265 HA 0.01 0.35 0.71 -0.75 4.62 4.94 2xcyA1 PHE 265 HB2 -0.00 -0.05 0.09 -0.04 3.15 3.15 2xcyA1 PHE 265 HB3 -0.01 0.04 -0.15 -0.04 3.06 2.90 2xcyA1 PHE 265 HD2 -0.02 0.16 -0.13 -0.04 7.28 7.24 2xcyA1 PHE 265 HE2 -0.10 -0.08 -0.20 -0.04 7.38 6.96 2xcyA1 PHE 265 HZ -0.17 -0.04 -0.12 -0.04 7.32 6.94 2xcyA1 ALA 266 H 0.07 0.81 0.30 -0.55 8.40 9.03 2xcyA1 ALA 266 HA 0.07 0.05 0.62 -0.75 4.34 4.32 2xcyA1 ALA 266 HB3 0.02 -0.02 -0.03 -0.04 1.41 1.33 2xcyA1 PRO 267 HA 0.06 0.36 0.44 -0.51 4.44 4.79 2xcyA1 PRO 267 HB2 -0.09 -0.08 -0.10 -0.04 2.28 1.97 2xcyA1 PRO 267 HB3 0.09 0.04 -0.00 -0.04 2.02 2.11 2xcyA1 PRO 267 HG2 0.00 -0.04 0.05 -0.04 2.03 2.00 2xcyA1 PRO 267 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 2xcyA1 PRO 267 HD2 0.00 0.03 0.18 -0.04 3.68 3.85 2xcyA1 PRO 267 HD3 0.04 0.12 0.16 -0.04 3.65 3.92 2xcyA1 ASP 268 H 0.04 0.71 0.22 -0.55 8.40 8.83 2xcyA1 ASP 268 HA -0.02 0.08 0.86 -0.75 4.63 4.79 2xcyA1 ASP 268 HB2 0.01 0.15 0.04 -0.04 2.71 2.87 2xcyA1 ASP 268 HB3 0.01 0.00 0.18 -0.04 2.70 2.84 2xcyA1 ALA 269 H -0.12 0.23 0.02 -0.55 8.40 7.98 2xcyA1 ALA 269 HA -0.73 0.09 0.20 -0.75 4.34 3.14 2xcyA1 ALA 269 HB3 -0.21 0.00 0.03 -0.04 1.41 1.20 2xcyA1 GLY 270 H -0.00 0.03 -0.41 -0.55 8.43 7.51 2xcyA1 GLY 270 HA2 0.05 0.08 0.50 -0.51 4.01 4.14 2xcyA1 GLY 270 HA3 0.06 -0.02 0.25 -0.51 4.01 3.78 2xcyA1 LEU 271 H 0.11 0.49 -0.42 -0.55 8.37 8.01 2xcyA1 LEU 271 HA 0.05 0.25 0.88 -0.75 4.35 4.77 2xcyA1 LEU 271 HB2 -0.03 -0.02 0.16 -0.04 1.64 1.70 2xcyA1 LEU 271 HB3 -0.07 0.03 0.02 -0.04 1.64 1.58 2xcyA1 LEU 271 HG -0.04 -0.15 -0.36 -0.04 1.64 1.05 2xcyA1 LEU 271 HD13 -0.60 -0.01 -0.11 -0.04 0.93 0.17 2xcyA1 LEU 271 HD23 -0.16 0.06 -0.15 -0.04 0.89 0.59 2xcyA1 PRO 272 HA -0.23 0.24 0.66 -0.51 4.44 4.60 2xcyA1 PRO 272 HB2 -0.10 -0.14 -0.32 -0.04 2.28 1.68 2xcyA1 PRO 272 HB3 -0.14 -0.01 0.02 -0.04 2.02 1.86 2xcyA1 PRO 272 HG2 -0.01 -0.02 -0.18 -0.04 2.03 1.78 2xcyA1 PRO 272 HG3 0.04 0.00 -0.07 -0.04 2.03 1.96 2xcyA1 PRO 272 HD2 0.05 0.19 0.05 -0.04 3.68 3.93 2xcyA1 PRO 272 HD3 0.15 0.15 -0.26 -0.04 3.65 3.65 2xcyA1 ASP 273 H -0.20 0.53 0.08 -0.55 8.40 8.26 2xcyA1 ASP 273 HA -0.02 0.35 0.74 -0.75 4.63 4.95 2xcyA1 ASP 273 HB2 0.04 0.13 -0.32 -0.04 2.71 2.52 2xcyA1 ASP 273 HB3 -0.01 -0.13 -0.24 -0.04 2.70 2.28 2xcyA1 PRO 274 HA -0.06 0.18 0.42 -0.51 4.44 4.47 2xcyA1 PRO 274 HB2 -0.02 0.01 -0.29 -0.04 2.28 1.93 2xcyA1 PRO 274 HB3 -0.04 -0.15 -0.56 -0.04 2.02 1.22 2xcyA1 PRO 274 HG2 -0.01 -0.01 -0.33 -0.04 2.03 1.64 2xcyA1 PRO 274 HG3 -0.02 0.11 -0.26 -0.04 2.03 1.82 2xcyA1 PRO 274 HD2 -0.02 0.03 0.13 -0.04 3.68 3.77 2xcyA1 PRO 274 HD3 -0.03 0.44 0.25 -0.04 3.65 4.26 2xcyA1 ALA 275 H -0.04 0.11 -0.64 -0.55 8.40 7.29 2xcyA1 ALA 275 HA -0.02 0.11 0.15 -0.75 4.34 3.82 2xcyA1 ALA 275 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.32 2xcyA1 CYS 276 H -0.03 0.26 0.04 -0.55 8.50 8.22 2xcyA1 CYS 276 HA -0.02 0.09 0.62 -0.75 4.58 4.52 2xcyA1 CYS 276 HB2 0.01 0.04 -0.32 -0.04 2.97 2.66 2xcyA1 CYS 276 HB3 -0.03 0.01 -0.07 -0.04 2.97 2.84 2xcyA1 GLN 277 H -0.65 0.03 0.13 -0.55 8.47 7.43 2xcyA1 GLN 277 HA -0.25 0.08 0.59 -0.75 4.36 4.03 2xcyA1 GLN 277 HB2 -1.04 -0.04 0.17 -0.04 2.15 1.21 2xcyA1 GLN 277 HB3 -1.68 -0.15 0.18 -0.04 2.02 0.33 2xcyA1 GLN 277 HG2 -0.19 0.03 0.19 -0.04 2.40 2.38 2xcyA1 GLN 277 HG3 -0.22 0.04 0.12 -0.04 2.39 2.28 2xcyA1 GLN 277 HE21 0.04 0.39 0.18 -0.04 6.97 7.54 2xcyA1 GLN 277 HE22 0.02 0.46 0.17 -0.04 7.69 8.30 2xcyA1 GLY 278 H -0.10 0.21 0.22 -0.55 8.43 8.21 2xcyA1 GLY 278 HA2 -0.17 0.16 0.79 -0.51 4.01 4.28 2xcyA1 GLY 278 HA3 -0.10 0.01 0.39 -0.51 4.01 3.79 2xcyA1 SER 279 H -0.40 0.66 0.38 -0.55 8.46 8.56 2xcyA1 SER 279 HA 0.01 0.14 0.78 -0.75 4.49 4.67 2xcyA1 SER 279 HB2 0.03 -0.03 0.09 -0.04 3.95 3.99 2xcyA1 SER 279 HB3 -0.01 0.34 -0.15 -0.04 3.93 4.07 2xcyA1 VAL 280 H 0.10 0.30 0.27 -0.55 8.24 8.36 2xcyA1 VAL 280 HA 0.19 0.29 0.98 -0.75 4.13 4.84 2xcyA1 VAL 280 HB 0.44 0.00 -0.21 -0.04 2.12 2.31 2xcyA1 VAL 280 HG13 0.24 -0.02 -0.21 -0.04 0.97 0.94 2xcyA1 VAL 280 HG23 0.34 -0.01 -0.10 -0.04 0.95 1.13 2xcyA1 LEU 281 H 0.19 0.61 0.31 -0.55 8.37 8.94 2xcyA1 LEU 281 HA 0.13 0.14 0.90 -0.75 4.35 4.77 2xcyA1 LEU 281 HB2 0.13 0.12 -0.19 -0.04 1.64 1.66 2xcyA1 LEU 281 HB3 0.16 -0.07 -0.03 -0.04 1.64 1.66 2xcyA1 LEU 281 HG 0.15 -0.00 -0.51 -0.04 1.64 1.24 2xcyA1 LEU 281 HD13 0.09 -0.01 0.08 -0.04 0.93 1.06 2xcyA1 LEU 281 HD23 0.16 0.01 -0.23 -0.04 0.89 0.80 2xcyA1 ARG 282 H 0.11 0.19 0.19 -0.55 8.46 8.40 2xcyA1 ARG 282 HA 0.10 0.09 0.85 -0.75 4.34 4.62 2xcyA1 ARG 282 HB2 0.08 0.01 0.17 -0.04 1.90 2.12 2xcyA1 ARG 282 HB3 0.07 -0.01 0.25 -0.04 1.80 2.07 2xcyA1 ARG 282 HG2 0.05 -0.03 -0.25 -0.04 1.67 1.40 2xcyA1 ARG 282 HG3 0.06 0.05 -0.02 -0.04 1.67 1.72 2xcyA1 ARG 282 HD2 0.05 0.15 0.07 -0.04 3.22 3.45 2xcyA1 ARG 282 HD3 0.05 -0.03 0.05 -0.04 3.22 3.25 2xcyA1 TYR 283 H 0.19 0.50 0.36 -0.55 8.29 8.79 2xcyA1 TYR 283 HA 0.06 0.14 0.69 -0.75 4.56 4.69 2xcyA1 TYR 283 HB2 0.06 -0.01 -0.04 -0.04 3.06 3.02 2xcyA1 TYR 283 HB3 0.04 0.02 0.12 -0.04 2.98 3.12 2xcyA1 TYR 283 HD2 0.07 0.03 -0.17 -0.04 7.15 7.04 2xcyA1 TYR 283 HE2 0.08 0.00 -0.13 -0.04 6.85 6.77 2xcyA1 ASN 284 H 0.17 0.38 0.31 -0.55 8.53 8.83 2xcyA1 ASN 284 HA 0.04 0.08 0.60 -0.75 4.76 4.73 2xcyA1 ASN 284 HB2 0.12 -0.10 0.08 -0.04 2.88 2.94 2xcyA1 ASN 284 HB3 0.19 0.14 -0.21 -0.04 2.79 2.87 2xcyA1 ASN 284 HD21 0.14 0.55 -0.16 -0.04 7.03 7.52 2xcyA1 ASN 284 HD22 0.12 -0.12 -0.22 -0.04 7.74 7.49 2xcyA1 SER 285 H 0.05 0.07 0.18 -0.55 8.46 8.23 2xcyA1 SER 285 HA 0.05 0.21 1.01 -0.75 4.49 5.01 2xcyA1 SER 285 HB2 0.03 0.03 0.11 -0.04 3.95 4.08 2xcyA1 SER 285 HB3 0.03 0.05 0.01 -0.04 3.93 3.97 2xcyA1 ASP 286 H 0.06 -0.02 0.07 -0.55 8.40 7.96 2xcyA1 ASP 286 HA 0.04 0.10 0.64 -0.75 4.63 4.65 2xcyA1 ASP 286 HB2 0.04 -0.05 0.10 -0.04 2.71 2.76 2xcyA1 ASP 286 HB3 0.05 0.07 -0.03 -0.04 2.70 2.76 2xcyA1 ALA 287 H 0.03 0.06 0.12 -0.55 8.40 8.07 2xcyA1 ALA 287 HA 0.05 -0.10 0.38 -0.75 4.34 3.92 2xcyA1 ALA 287 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 2xcyA1 PRO 288 HA 0.07 -0.08 0.43 -0.51 4.44 4.36 2xcyA1 PRO 288 HB2 0.27 0.09 -0.01 -0.04 2.28 2.59 2xcyA1 PRO 288 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2xcyA1 PRO 288 HG2 0.18 -0.05 0.13 -0.04 2.03 2.26 2xcyA1 PRO 288 HG3 0.03 0.13 0.20 -0.04 2.03 2.34 2xcyA1 PRO 288 HD2 0.10 0.04 0.26 -0.04 3.68 4.04 2xcyA1 PRO 288 HD3 0.05 0.06 0.28 -0.04 3.65 4.01 2xcyA1 ALA 289 H 0.08 -0.02 -0.00 -0.55 8.40 7.92 2xcyA1 ALA 289 HA 0.09 0.13 0.31 -0.75 4.34 4.11 2xcyA1 ALA 289 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 2xcyA1 ARG 290 H 0.09 0.34 0.33 -0.55 8.46 8.68 2xcyA1 ARG 290 HA -0.14 0.37 1.07 -0.75 4.34 4.89 2xcyA1 ARG 290 HB2 0.05 -0.11 0.07 -0.04 1.90 1.87 2xcyA1 ARG 290 HB3 -0.16 0.00 -0.01 -0.04 1.80 1.59 2xcyA1 ARG 290 HG2 -0.20 0.03 -0.24 -0.04 1.67 1.21 2xcyA1 ARG 290 HG3 0.09 0.27 -0.36 -0.04 1.67 1.63 2xcyA1 ARG 290 HD2 -0.17 -0.05 -0.07 -0.04 3.22 2.89 2xcyA1 ARG 290 HD3 -0.14 -0.04 -0.08 -0.04 3.22 2.91 2xcyA1 THR 291 H -0.14 0.59 0.38 -0.55 8.28 8.56 2xcyA1 THR 291 HA 0.09 0.16 0.99 -0.75 4.39 4.88 2xcyA1 THR 291 HB -0.13 -0.08 0.09 -0.04 4.32 4.15 2xcyA1 THR 291 HG23 0.13 0.03 -0.14 -0.04 1.22 1.20 2xcyA1 ILE 292 H 0.20 0.78 0.38 -0.55 8.25 9.06 2xcyA1 ILE 292 HA 0.25 0.32 1.12 -0.75 4.18 5.12 2xcyA1 ILE 292 HB 0.18 -0.04 0.02 -0.04 1.89 2.01 2xcyA1 ILE 292 HG12 0.22 0.01 -0.08 -0.04 1.49 1.60 2xcyA1 ILE 292 HG13 0.22 0.02 -0.12 -0.04 1.21 1.30 2xcyA1 ILE 292 HG23 0.18 0.02 -0.09 -0.04 0.93 1.00 2xcyA1 ILE 292 HD13 -0.03 -0.01 -0.23 -0.04 0.88 0.57 2xcyA1 PHE 293 H 0.21 0.56 0.34 -0.55 8.34 8.90 2xcyA1 PHE 293 HA -0.04 0.26 1.01 -0.75 4.62 5.10 2xcyA1 PHE 293 HB2 -0.76 -0.05 -0.19 -0.04 3.15 2.10 2xcyA1 PHE 293 HB3 -0.88 -0.04 -0.05 -0.04 3.06 2.05 2xcyA1 PHE 293 HD2 -0.19 -0.02 -0.15 -0.04 7.28 6.87 2xcyA1 PHE 293 HE2 -0.06 0.01 -0.20 -0.04 7.38 7.09 2xcyA1 PHE 293 HZ -0.05 -0.01 -0.15 -0.04 7.32 7.07 2xcyA1 LEU 294 H -1.04 0.66 0.31 -0.55 8.37 7.76 2xcyA1 LEU 294 HA -0.26 0.43 1.00 -0.75 4.35 4.76 2xcyA1 LEU 294 HB2 -0.06 -0.05 -0.19 -0.04 1.64 1.29 2xcyA1 LEU 294 HB3 -0.18 -0.07 0.03 -0.04 1.64 1.38 2xcyA1 LEU 294 HG -0.10 -0.01 -0.24 -0.04 1.64 1.25 2xcyA1 LEU 294 HD13 -0.04 0.05 -0.14 -0.04 0.93 0.75 2xcyA1 LEU 294 HD23 0.05 -0.03 -0.15 -0.04 0.89 0.72 2xcyA1 ASN 295 H -0.22 0.61 0.22 -0.55 8.53 8.60 2xcyA1 ASN 295 HA -0.17 0.09 0.33 -0.75 4.76 4.25 2xcyA1 ASN 295 HB2 -0.06 0.01 0.17 -0.04 2.88 2.95 2xcyA1 ASN 295 HB3 -0.33 -0.02 -0.12 -0.04 2.79 2.28 2xcyA1 ASN 295 HD21 0.10 0.49 -0.04 -0.04 7.03 7.54 2xcyA1 ASN 295 HD22 0.10 -0.13 -0.04 -0.04 7.74 7.62 2xcyA1 SER 296 H -0.04 0.16 0.10 -0.55 8.46 8.13 2xcyA1 SER 296 HA -0.04 0.19 0.79 -0.75 4.49 4.68 2xcyA1 SER 296 HB2 -0.02 0.11 0.12 -0.04 3.95 4.12 2xcyA1 SER 296 HB3 -0.02 0.01 0.22 -0.04 3.93 4.10 2xcyA1 ALA 297 H -0.04 0.67 0.10 -0.55 8.40 8.58 2xcyA1 ALA 297 HA -0.01 0.29 0.36 -0.75 4.34 4.22 2xcyA1 ALA 297 HB3 -0.08 0.00 0.18 -0.04 1.41 1.48 2xcyA1 SER 298 H -0.04 0.76 -0.06 -0.55 8.46 8.57 2xcyA1 SER 298 HA -0.05 0.07 0.59 -0.75 4.49 4.35 2xcyA1 SER 298 HB2 -0.03 0.13 -0.18 -0.04 3.95 3.82 2xcyA1 SER 298 HB3 -0.04 0.28 -0.14 -0.04 3.93 3.99 2xcyA1 GLY 299 H -0.08 0.15 0.09 -0.55 8.43 8.04 2xcyA1 GLY 299 HA2 -0.15 0.27 0.53 -0.51 4.01 4.15 2xcyA1 GLY 299 HA3 -0.14 0.03 0.32 -0.51 4.01 3.70 2xcyA1 THR 300 H -0.05 -0.11 -0.23 -0.55 8.28 7.33 2xcyA1 THR 300 HA -0.04 0.29 0.91 -0.75 4.39 4.80 2xcyA1 THR 300 HB -0.03 0.01 -0.01 -0.04 4.32 4.25 2xcyA1 THR 300 HG23 -0.03 -0.01 -0.17 -0.04 1.22 0.97 2xcyA1 SER 301 H -0.04 -0.01 -0.03 -0.55 8.46 7.83 2xcyA1 SER 301 HA -0.04 0.25 0.91 -0.75 4.49 4.86 2xcyA1 SER 301 HB2 -0.05 0.05 -0.12 -0.04 3.95 3.78 2xcyA1 SER 301 HB3 -0.04 0.02 -0.06 -0.04 3.93 3.81 2xcyA1 ARG 302 H -0.03 0.20 0.09 -0.55 8.46 8.17 2xcyA1 ARG 302 HA -0.01 0.21 0.73 -0.75 4.34 4.52 2xcyA1 ARG 302 HB2 0.00 0.02 -0.02 -0.04 1.90 1.87 2xcyA1 ARG 302 HB3 0.03 0.00 -0.11 -0.04 1.80 1.68 2xcyA1 ARG 302 HG2 0.02 0.04 -0.08 -0.04 1.67 1.61 2xcyA1 ARG 302 HG3 0.01 0.02 -0.12 -0.04 1.67 1.53 2xcyA1 ARG 302 HD2 0.06 -0.00 -0.02 -0.04 3.22 3.22 2xcyA1 ARG 302 HD3 0.10 -0.08 0.01 -0.04 3.22 3.21 2xcyA1 ARG 303 H -0.04 -0.01 -0.32 -0.55 8.46 7.53 2xcyA1 ARG 303 HA -0.02 0.36 0.66 -0.75 4.34 4.59 2xcyA1 ARG 303 HB2 -0.07 -0.08 0.03 -0.04 1.90 1.74 2xcyA1 ARG 303 HB3 -0.04 0.05 0.16 -0.04 1.80 1.94 2xcyA1 ARG 303 HG2 -0.04 0.24 -0.22 -0.04 1.67 1.60 2xcyA1 ARG 303 HG3 -0.09 -0.17 -0.10 -0.04 1.67 1.28 2xcyA1 ARG 303 HD2 -0.19 -0.06 -0.02 -0.04 3.22 2.91 2xcyA1 ARG 303 HD3 -0.12 0.00 -0.04 -0.04 3.22 3.03 2xcyA1 ALA 304 H -0.02 0.20 -0.62 -0.55 8.40 7.41 2xcyA1 ALA 304 HA -0.02 0.21 0.72 -0.75 4.34 4.49 2xcyA1 ALA 304 HB3 -0.03 0.02 -0.20 -0.04 1.41 1.16 2xcyA1 ARG 306 HA -0.04 -0.08 0.25 -0.75 4.34 3.72 2xcyA1 ARG 306 HB2 -0.09 -0.02 0.06 -0.04 1.90 1.81 2xcyA1 ARG 306 HB3 -0.07 -0.02 0.30 -0.04 1.80 1.97 2xcyA1 ARG 306 HG2 -0.19 0.07 -0.06 -0.04 1.67 1.45 2xcyA1 ARG 306 HG3 -0.09 0.03 -0.21 -0.04 1.67 1.36 2xcyA1 ARG 306 HD2 -0.38 0.13 -0.28 -0.04 3.22 2.64 2xcyA1 ARG 306 HD3 -0.09 -0.21 -0.40 -0.04 3.22 2.47 2xcyA1 VAL 307 H -0.02 0.40 0.30 -0.55 8.24 8.37 2xcyA1 VAL 307 HA -0.00 0.36 1.13 -0.75 4.13 4.87 2xcyA1 VAL 307 HB 0.02 -0.00 0.03 -0.04 2.12 2.12 2xcyA1 VAL 307 HG13 -0.10 -0.00 -0.00 -0.04 0.97 0.83 2xcyA1 VAL 307 HG23 0.24 -0.01 -0.11 -0.04 0.95 1.04 2xcyA1 ARG 308 H 0.09 0.63 0.39 -0.55 8.46 9.02 2xcyA1 ARG 308 HA 0.10 0.06 0.90 -0.75 4.34 4.65 2xcyA1 ARG 308 HB2 0.16 -0.08 -0.10 -0.04 1.90 1.84 2xcyA1 ARG 308 HB3 0.24 -0.03 -0.10 -0.04 1.80 1.87 2xcyA1 ARG 308 HG2 0.01 0.25 -0.43 -0.04 1.67 1.47 2xcyA1 ARG 308 HG3 0.03 -0.01 -0.51 -0.04 1.67 1.14 2xcyA1 ARG 308 HD2 0.02 -0.14 -0.17 -0.04 3.22 2.89 2xcyA1 ARG 308 HD3 0.10 0.12 -0.16 -0.04 3.22 3.24 2xcyA1 ILE 309 H 0.14 0.12 0.18 -0.55 8.25 8.14 2xcyA1 ILE 309 HA 0.09 0.36 1.07 -0.75 4.18 4.94 2xcyA1 ILE 309 HB -0.10 -0.07 0.09 -0.04 1.89 1.76 2xcyA1 ILE 309 HG12 -0.07 0.05 -0.09 -0.04 1.49 1.34 2xcyA1 ILE 309 HG13 0.04 -0.05 -0.34 -0.04 1.21 0.82 2xcyA1 ILE 309 HG23 -0.68 -0.02 -0.16 -0.04 0.93 0.03 2xcyA1 ILE 309 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 2xcyA1 SER 310 H -0.22 0.82 0.40 -0.55 8.46 8.91 2xcyA1 SER 310 HA -0.38 0.18 1.00 -0.75 4.49 4.54 2xcyA1 SER 310 HB2 -2.21 0.07 -0.12 -0.04 3.95 1.66 2xcyA1 SER 310 HB3 -0.98 -0.01 0.09 -0.04 3.93 2.99 2xcyA1 TYR 311 H -0.05 0.19 0.17 -0.55 8.29 8.05 2xcyA1 TYR 311 HA -0.06 0.46 0.87 -0.75 4.56 5.07 2xcyA1 TYR 311 HB2 -0.05 -0.04 0.05 -0.04 3.06 2.98 2xcyA1 TYR 311 HB3 -0.04 -0.00 0.13 -0.04 2.98 3.03 2xcyA1 TYR 311 HD2 -0.02 0.05 -0.06 -0.04 7.15 7.07 2xcyA1 TYR 311 HE2 -0.00 -0.00 -0.08 -0.04 6.85 6.73 2xcyA1 ASP 312 H -0.14 0.06 -0.03 -0.55 8.40 7.75 2xcyA1 ASP 312 HA -0.02 0.15 0.51 -0.75 4.63 4.52 2xcyA1 ASP 312 HB2 -0.15 -0.05 0.12 -0.04 2.71 2.59 2xcyA1 ASP 312 HB3 -0.06 -0.10 0.06 -0.04 2.70 2.56 2xcyA1 ALA 313 H -0.02 0.19 0.19 -0.55 8.40 8.21 2xcyA1 ALA 313 HA -0.02 0.15 0.33 -0.75 4.34 4.05 2xcyA1 ALA 313 HB3 -0.01 0.03 0.09 -0.04 1.41 1.47 2xcyA1 ASP 314 H -0.05 -0.03 -0.35 -0.55 8.40 7.42 2xcyA1 ASP 314 HA -0.03 0.19 0.73 -0.75 4.63 4.77 2xcyA1 ASP 314 HB2 0.02 0.11 0.06 -0.04 2.71 2.85 2xcyA1 ASP 314 HB3 -0.01 -0.00 -0.07 -0.04 2.70 2.58 2xcyA1 ALA 315 H -0.14 0.48 -0.44 -0.55 8.40 7.75 2xcyA1 ALA 315 HA -0.35 -0.04 0.17 -0.75 4.34 3.36 2xcyA1 ALA 315 HB3 -0.52 0.06 -0.12 -0.04 1.41 0.79 2xcyA1 LYS 316 H -0.08 -0.15 -0.33 -0.55 8.42 7.30 2xcyA1 LYS 316 HA 0.05 0.18 0.25 -0.75 4.32 4.04 2xcyA1 LYS 316 HB2 -0.01 -0.05 -0.01 -0.04 1.87 1.76 2xcyA1 LYS 316 HB3 -0.02 -0.10 0.05 -0.04 1.79 1.68 2xcyA1 LYS 316 HG2 0.01 0.01 -0.17 -0.04 1.46 1.26 2xcyA1 LYS 316 HG3 0.02 0.08 -0.00 -0.04 1.46 1.51 2xcyA1 LYS 316 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 2xcyA1 LYS 316 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2xcyA1 LYS 316 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2xcyA1 LYS 316 HE3 -0.01 -0.08 -0.02 -0.04 2.99 2.84 2xcyA1 LYS 317 H -0.11 -0.03 -0.13 -0.55 8.42 7.59 2xcyA1 LYS 317 HA 0.06 0.23 0.87 -0.75 4.32 4.73 2xcyA1 LYS 317 HB2 0.01 -0.03 -0.19 -0.04 1.87 1.61 2xcyA1 LYS 317 HB3 -0.01 -0.10 -0.01 -0.04 1.79 1.63 2xcyA1 LYS 317 HG2 0.06 0.22 -0.18 -0.04 1.46 1.52 2xcyA1 LYS 317 HG3 0.05 0.02 0.01 -0.04 1.46 1.51 2xcyA1 LYS 317 HD2 0.04 0.03 -0.05 -0.04 1.69 1.67 2xcyA1 LYS 317 HD3 0.02 -0.06 -0.06 -0.04 1.68 1.53 2xcyA1 LYS 317 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.89 2xcyA1 LYS 317 HE3 0.03 -0.09 -0.12 -0.04 2.99 2.77 2xcyA1 PHE 318 H 0.24 0.23 0.08 -0.55 8.34 8.34 2xcyA1 PHE 318 HA -0.00 0.12 0.84 -0.75 4.62 4.83 2xcyA1 PHE 318 HB2 0.00 0.05 -0.04 -0.04 3.15 3.12 2xcyA1 PHE 318 HB3 0.04 0.09 -0.15 -0.04 3.06 3.00 2xcyA1 PHE 318 HD2 -0.01 -0.04 -0.45 -0.04 7.28 6.74 2xcyA1 PHE 318 HE2 -0.01 0.07 -0.36 -0.04 7.38 7.05 2xcyA1 PHE 318 HZ -0.09 -0.02 -0.26 -0.04 7.32 6.91 2xcyA1 ASN 319 H 0.14 0.55 0.28 -0.55 8.53 8.95 2xcyA1 ASN 319 HA 0.13 0.08 0.54 -0.75 4.76 4.75 2xcyA1 ASN 319 HB2 0.13 -0.08 0.23 -0.04 2.88 3.12 2xcyA1 ASN 319 HB3 0.14 0.02 0.17 -0.04 2.79 3.08 2xcyA1 ASN 319 HD21 0.09 0.00 0.02 -0.04 7.03 7.10 2xcyA1 ASN 319 HD22 0.14 0.04 0.06 -0.04 7.74 7.95 2xcyA1 TYR 320 H 0.21 0.07 0.16 -0.55 8.29 8.18 2xcyA1 TYR 320 HA 0.05 0.14 0.50 -0.75 4.56 4.49 2xcyA1 TYR 320 HB2 0.02 -0.01 0.14 -0.04 3.06 3.17 2xcyA1 TYR 320 HB3 -0.00 -0.07 0.02 -0.04 2.98 2.89 2xcyA1 TYR 320 HD2 -0.01 0.08 -0.33 -0.04 7.15 6.84 2xcyA1 TYR 320 HE2 -0.03 -0.09 -0.09 -0.04 6.85 6.60 2xcyA1 GLY 321 H 0.17 -0.07 -0.09 -0.55 8.43 7.90 2xcyA1 GLY 321 HA2 0.06 -0.11 0.29 -0.51 4.01 3.75 2xcyA1 GLY 321 HA3 0.04 0.37 0.64 -0.51 4.01 4.55 2xcyA1 ARG 322 H -0.03 0.61 0.32 -0.55 8.46 8.80 2xcyA1 ARG 322 HA -0.04 0.02 0.67 -0.75 4.34 4.24 2xcyA1 ARG 322 HB2 -0.41 0.22 -0.06 -0.04 1.90 1.60 2xcyA1 ARG 322 HB3 -0.49 -0.06 -0.01 -0.04 1.80 1.19 2xcyA1 ARG 322 HG2 -0.73 0.10 -0.19 -0.04 1.67 0.80 2xcyA1 ARG 322 HG3 -0.41 -0.14 0.13 -0.04 1.67 1.21 2xcyA1 ARG 322 HD2 -0.95 0.10 0.05 -0.04 3.22 2.37 2xcyA1 ARG 322 HD3 -3.12 -0.03 -0.16 -0.04 3.22 -0.14 2xcyA1 LYS 323 H -0.01 0.11 0.10 -0.55 8.42 8.06 2xcyA1 LYS 323 HA 0.00 0.21 0.52 -0.75 4.32 4.29 2xcyA1 LYS 323 HB2 0.02 -0.07 0.08 -0.04 1.87 1.86 2xcyA1 LYS 323 HB3 0.02 -0.04 0.03 -0.04 1.79 1.75 2xcyA1 LYS 323 HG2 0.05 0.14 -0.03 -0.04 1.46 1.58 2xcyA1 LYS 323 HG3 0.12 -0.01 0.03 -0.04 1.46 1.56 2xcyA1 LYS 323 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.62 2xcyA1 LYS 323 HD3 0.03 0.02 -0.00 -0.04 1.68 1.69 2xcyA1 LYS 323 HE2 0.18 0.07 -0.02 -0.04 2.99 3.19 2xcyA1 LYS 323 HE3 0.10 -0.02 -0.02 -0.04 2.99 3.02 2xcyA1 LEU 324 H 0.02 0.31 0.17 -0.55 8.37 8.32 2xcyA1 LEU 324 HA 0.19 0.12 0.32 -0.75 4.35 4.23 2xcyA1 LEU 324 HB2 0.00 -0.00 0.01 -0.04 1.64 1.61 2xcyA1 LEU 324 HB3 -0.03 0.03 -0.04 -0.04 1.64 1.56 2xcyA1 LEU 324 HG -0.01 0.11 0.07 -0.04 1.64 1.77 2xcyA1 LEU 324 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.78 2xcyA1 LEU 324 HD23 -0.11 0.00 -0.11 -0.04 0.89 0.64 2xcyA1 GLU 325 H 0.03 0.07 -0.32 -0.55 8.60 7.84 2xcyA1 GLU 325 HA 0.01 0.07 0.28 -0.75 4.29 3.90 2xcyA1 GLU 325 HB2 0.01 0.05 0.05 -0.04 2.09 2.15 2xcyA1 GLU 325 HB3 0.02 0.00 -0.06 -0.04 1.99 1.91 2xcyA1 GLU 325 HG2 0.01 0.01 -0.00 -0.04 2.34 2.31 2xcyA1 GLU 325 HG3 0.01 -0.01 0.04 -0.04 2.34 2.35 2xcyA1 ASP 326 H 0.07 0.40 -0.54 -0.55 8.40 7.79 2xcyA1 ASP 326 HA 0.02 0.00 0.45 -0.75 4.63 4.36 2xcyA1 ASP 326 HB2 0.11 0.19 0.01 -0.04 2.71 2.98 2xcyA1 ASP 326 HB3 0.01 -0.02 0.01 -0.04 2.70 2.66 2xcyA1 ALA 327 H 0.09 0.55 -0.50 -0.55 8.40 8.00 2xcyA1 ALA 327 HA -0.09 0.12 0.67 -0.75 4.34 4.28 2xcyA1 ALA 327 HB3 -0.45 -0.01 -0.01 -0.04 1.41 0.90 2xcyA1 LYS 328 H 0.00 0.20 -0.23 -0.55 8.42 7.84 2xcyA1 LYS 328 HA -0.01 -0.01 0.29 -0.75 4.32 3.84 2xcyA1 LYS 328 HB2 0.01 0.19 0.12 -0.04 1.87 2.15 2xcyA1 LYS 328 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.69 2xcyA1 LYS 328 HG2 -0.01 0.11 -0.25 -0.04 1.46 1.27 2xcyA1 LYS 328 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 2xcyA1 LYS 328 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 2xcyA1 LYS 328 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 2xcyA1 LYS 328 HE2 0.01 0.01 -0.10 -0.04 2.99 2.87 2xcyA1 LYS 328 HE3 0.01 -0.07 -0.06 -0.04 2.99 2.83 2xcyA1 VAL 329 H -0.02 0.11 0.11 -0.55 8.24 7.89 2xcyA1 VAL 329 HA 0.01 0.18 0.81 -0.75 4.13 4.38 2xcyA1 VAL 329 HB -0.02 -0.05 -0.02 -0.04 2.12 1.98 2xcyA1 VAL 329 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.73 2xcyA1 VAL 329 HG23 -0.01 0.03 -0.19 -0.04 0.95 0.75 2xcyA1 SER 330 H 0.01 0.22 0.11 -0.55 8.46 8.26 2xcyA1 SER 330 HA -0.03 0.14 0.86 -0.75 4.49 4.70 2xcyA1 SER 330 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 2xcyA1 SER 330 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 2xcyA1 GLY 331 H -0.04 0.13 0.12 -0.55 8.43 8.10 2xcyA1 GLY 331 HA2 0.05 0.00 0.31 -0.51 4.01 3.87 2xcyA1 GLY 331 HA3 0.05 0.17 0.38 -0.51 4.01 4.10 2xcyA1 ALA 332 H -0.11 0.14 -0.40 -0.55 8.40 7.48 2xcyA1 ALA 332 HA 0.06 0.23 0.76 -0.75 4.34 4.63 2xcyA1 ALA 332 HB3 -0.01 0.02 -0.13 -0.04 1.41 1.25 2xcyA1 GLY 333 H -0.54 -0.02 -0.16 -0.55 8.43 7.16 2xcyA1 GLY 333 HA2 -0.76 0.03 0.21 -0.51 4.01 2.98 2xcyA1 GLY 333 HA3 -0.96 0.07 0.15 -0.51 4.01 2.76 2xcyA1 HIS 334 H -0.15 0.65 0.11 -0.55 8.41 8.47 2xcyA1 HIS 334 HA -0.09 0.06 0.68 -0.75 4.63 4.53 2xcyA1 HIS 334 HB2 -0.08 0.06 0.23 -0.04 3.26 3.43 2xcyA1 HIS 334 HB3 -0.09 0.03 0.04 -0.04 3.20 3.13 2xcyA1 HIS 334 HD2 0.06 0.11 -0.05 -0.04 6.97 7.04 2xcyA1 HIS 334 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 2xcyA1 GLU 335 H -0.02 0.13 0.15 -0.55 8.60 8.32 2xcyA1 GLU 335 HA -0.01 0.07 0.41 -0.75 4.29 4.01 2xcyA1 GLU 335 HB2 -0.03 -0.01 0.03 -0.04 2.09 2.04 2xcyA1 GLU 335 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.91 2xcyA1 GLU 335 HG2 -0.00 0.04 -0.22 -0.04 2.34 2.13 2xcyA1 GLU 335 HG3 -0.00 0.08 -0.13 -0.04 2.34 2.25 2xcyA1 GLY 336 H 0.02 0.80 0.27 -0.55 8.43 8.97 2xcyA1 GLY 336 HA2 0.01 -0.05 0.36 -0.51 4.01 3.82 2xcyA1 GLY 336 HA3 0.00 0.10 0.70 -0.51 4.01 4.30 2xcyA1 GLY 337 H 0.04 0.33 0.21 -0.55 8.43 8.46 2xcyA1 GLY 337 HA2 0.11 -0.01 0.34 -0.51 4.01 3.93 2xcyA1 GLY 337 HA3 0.11 0.04 0.71 -0.51 4.01 4.36 2xcyA1 TYR 338 H 0.36 0.03 0.20 -0.55 8.29 8.34 2xcyA1 TYR 338 HA 0.00 0.19 0.44 -0.75 4.56 4.44 2xcyA1 TYR 338 HB2 0.02 -0.16 0.17 -0.04 3.06 3.05 2xcyA1 TYR 338 HB3 0.02 0.19 0.07 -0.04 2.98 3.22 2xcyA1 TYR 338 HD2 0.02 0.01 0.11 -0.04 7.15 7.24 2xcyA1 TYR 338 HE2 0.03 0.05 0.09 -0.04 6.85 6.99 2xcyA1 SER 339 H 0.05 0.31 0.12 -0.55 8.46 8.39 2xcyA1 SER 339 HA 0.08 0.25 0.82 -0.75 4.49 4.88 2xcyA1 SER 339 HB2 0.02 0.03 0.06 -0.04 3.95 4.02 2xcyA1 SER 339 HB3 0.01 0.01 -0.24 -0.04 3.93 3.67 2xcyA1 SER 340 H 0.08 0.53 0.20 -0.55 8.46 8.73 2xcyA1 SER 340 HA 0.08 0.17 0.48 -0.75 4.49 4.46 2xcyA1 SER 340 HB2 0.11 0.27 -0.36 -0.04 3.95 3.93 2xcyA1 SER 340 HB3 0.15 -0.11 -0.11 -0.04 3.93 3.81 2xcyA1 THR 342 HA 0.11 -0.08 0.31 -0.75 4.39 3.97 2xcyA1 THR 342 HB 0.19 0.05 -0.16 -0.04 4.32 4.35 2xcyA1 THR 342 HG23 0.29 -0.01 -0.27 -0.04 1.22 1.19 2xcyA1 LYS 343 H 0.05 0.06 0.19 -0.55 8.42 8.16 2xcyA1 LYS 343 HA 0.02 0.21 1.00 -0.75 4.32 4.80 2xcyA1 LYS 343 HB2 -0.06 -0.06 0.17 -0.04 1.87 1.88 2xcyA1 LYS 343 HB3 -0.13 0.06 0.13 -0.04 1.79 1.80 2xcyA1 LYS 343 HG2 -0.21 -0.01 0.08 -0.04 1.46 1.28 2xcyA1 LYS 343 HG3 -0.06 -0.02 0.06 -0.04 1.46 1.41 2xcyA1 LYS 343 HD2 -0.38 -0.06 0.11 -0.04 1.69 1.31 2xcyA1 LYS 343 HD3 -0.77 0.09 0.21 -0.04 1.68 1.17 2xcyA1 LYS 343 HE2 -0.08 0.16 0.19 -0.04 2.99 3.22 2xcyA1 LYS 343 HE3 -0.09 -0.10 0.11 -0.04 2.99 2.87 2xcyA1 THR 344 H -0.01 0.54 0.24 -0.55 8.28 8.50 2xcyA1 THR 344 HA 0.03 0.24 0.82 -0.75 4.39 4.72 2xcyA1 THR 344 HB 0.03 -0.07 0.08 -0.04 4.32 4.32 2xcyA1 THR 344 HG23 0.14 0.06 -0.26 -0.04 1.22 1.11 2xcyA1 GLY 345 H -0.06 0.20 0.12 -0.55 8.43 8.15 2xcyA1 GLY 345 HA2 -0.22 0.14 0.52 -0.51 4.01 3.94 2xcyA1 GLY 345 HA3 -0.13 0.09 0.36 -0.51 4.01 3.81 2xcyA1 ASP 346 H -0.12 0.04 -0.37 -0.55 8.40 7.41 2xcyA1 ASP 346 HA -0.15 0.26 0.89 -0.75 4.63 4.88 2xcyA1 ASP 346 HB2 -0.01 0.02 0.10 -0.04 2.71 2.78 2xcyA1 ASP 346 HB3 -0.05 0.03 -0.08 -0.04 2.70 2.56 2xcyA1 TYR 347 H -0.44 0.28 -0.38 -0.55 8.29 7.20 2xcyA1 TYR 347 HA 0.05 0.09 0.29 -0.75 4.56 4.24 2xcyA1 TYR 347 HB2 0.03 0.12 -0.10 -0.04 3.06 3.07 2xcyA1 TYR 347 HB3 0.09 -0.05 0.13 -0.04 2.98 3.11 2xcyA1 TYR 347 HD2 0.02 0.02 -0.15 -0.04 7.15 7.00 2xcyA1 TYR 347 HE2 0.00 -0.01 -0.00 -0.04 6.85 6.80 2xcyA1 LYS 348 H 0.00 -0.00 -0.15 -0.55 8.42 7.72 2xcyA1 LYS 348 HA 0.09 0.13 0.82 -0.75 4.32 4.61 2xcyA1 LYS 348 HB2 -0.05 -0.04 -0.20 -0.04 1.87 1.53 2xcyA1 LYS 348 HB3 -0.06 0.07 -0.05 -0.04 1.79 1.70 2xcyA1 LYS 348 HG2 -0.09 0.02 -0.46 -0.04 1.46 0.90 2xcyA1 LYS 348 HG3 -0.17 0.01 -0.20 -0.04 1.46 1.06 2xcyA1 LYS 348 HD2 -0.04 -0.08 -0.27 -0.04 1.69 1.26 2xcyA1 LYS 348 HD3 -0.02 0.15 -0.19 -0.04 1.68 1.57 2xcyA1 LYS 348 HE2 -1.20 -0.02 -0.14 -0.04 2.99 1.58 2xcyA1 LYS 348 HE3 -0.68 -0.05 -0.10 -0.04 2.99 2.12 2xcyA1 ILE 349 H -0.16 0.81 0.36 -0.55 8.25 8.71 2xcyA1 ILE 349 HA -0.04 0.25 0.98 -0.75 4.18 4.61 2xcyA1 ILE 349 HB -0.66 -0.01 0.07 -0.04 1.89 1.25 2xcyA1 ILE 349 HG12 0.25 0.06 -0.08 -0.04 1.49 1.68 2xcyA1 ILE 349 HG13 0.21 -0.15 -0.21 -0.04 1.21 1.02 2xcyA1 ILE 349 HG23 -0.16 0.03 -0.27 -0.04 0.93 0.49 2xcyA1 ILE 349 HD13 0.16 -0.02 -0.17 -0.04 0.88 0.81 2xcyA1 GLY 350 H -0.09 0.80 0.20 -0.55 8.43 8.80 2xcyA1 GLY 350 HA2 -0.84 0.30 1.04 -0.51 4.01 4.00 2xcyA1 GLY 350 HA3 -0.20 -0.09 0.27 -0.51 4.01 3.48 2xcyA1 ALA 351 H -0.78 0.71 0.31 -0.55 8.40 8.10 2xcyA1 ALA 351 HA 0.03 0.43 1.10 -0.75 4.34 5.15 2xcyA1 ALA 351 HB3 0.02 -0.03 -0.15 -0.04 1.41 1.21 2xcyA1 LEU 352 H 0.17 0.62 0.22 -0.55 8.37 8.84 2xcyA1 LEU 352 HA 0.19 0.36 0.99 -0.75 4.35 5.13 2xcyA1 LEU 352 HB2 0.17 -0.05 0.03 -0.04 1.64 1.75 2xcyA1 LEU 352 HB3 0.13 -0.03 -0.10 -0.04 1.64 1.60 2xcyA1 LEU 352 HG 0.43 0.01 -0.19 -0.04 1.64 1.85 2xcyA1 LEU 352 HD13 0.14 -0.03 -0.17 -0.04 0.93 0.83 2xcyA1 LEU 352 HD23 0.23 0.00 -0.15 -0.04 0.89 0.93 2xcyA1 VAL 353 H 0.07 0.58 0.24 -0.55 8.24 8.58 2xcyA1 VAL 353 HA 0.06 0.29 0.95 -0.75 4.13 4.68 2xcyA1 VAL 353 HB 0.02 -0.08 -0.04 -0.04 2.12 1.97 2xcyA1 VAL 353 HG13 0.02 0.06 -0.12 -0.04 0.97 0.90 2xcyA1 VAL 353 HG23 0.03 0.01 -0.37 -0.04 0.95 0.57 2xcyA1 GLU 354 H 0.07 0.57 0.11 -0.55 8.60 8.81 2xcyA1 GLU 354 HA 0.05 0.16 0.66 -0.75 4.29 4.41 2xcyA1 GLU 354 HB2 0.07 -0.11 0.01 -0.04 2.09 2.02 2xcyA1 GLU 354 HB3 0.04 0.08 0.07 -0.04 1.99 2.15 2xcyA1 GLU 354 HG2 0.01 0.06 0.09 -0.04 2.34 2.46 2xcyA1 GLU 354 HG3 0.07 0.15 0.07 -0.04 2.34 2.59 2xcyA1 SER 355 H 0.06 0.64 0.44 -0.55 8.46 9.06 2xcyA1 SER 355 HA 0.01 0.16 0.66 -0.75 4.49 4.57 2xcyA1 SER 355 HB2 -0.01 -0.03 -0.30 -0.04 3.95 3.57 2xcyA1 SER 355 HB3 -0.02 -0.03 -0.09 -0.04 3.93 3.75 2xcyA1 ASP 356 H 0.01 0.51 0.09 -0.55 8.40 8.46 2xcyA1 ASP 356 HA 0.17 0.22 1.02 -0.75 4.63 5.29 2xcyA1 ASP 356 HB2 0.11 0.09 -0.10 -0.04 2.71 2.77 2xcyA1 ASP 356 HB3 0.12 0.07 0.15 -0.04 2.70 2.99 2xcyA1 PHE 357 H 0.43 0.77 0.29 -0.55 8.34 9.28 2xcyA1 PHE 357 HA 0.11 -0.01 0.56 -0.75 4.62 4.53 2xcyA1 PHE 357 HB2 0.20 0.03 0.22 -0.04 3.15 3.56 2xcyA1 PHE 357 HB3 0.15 -0.04 0.08 -0.04 3.06 3.21 2xcyA1 PHE 357 HD2 0.08 0.07 -0.10 -0.04 7.28 7.30 2xcyA1 PHE 357 HE2 0.02 0.03 -0.18 -0.04 7.38 7.21 2xcyA1 PHE 357 HZ -0.00 0.24 -0.06 -0.04 7.32 7.46 2xcyA1 PHE 358 H 0.37 0.17 -0.16 -0.55 8.34 8.17 2xcyA1 PHE 358 HA 0.11 0.16 0.27 -0.75 4.62 4.40 2xcyA1 PHE 358 HB2 0.17 0.11 -0.29 -0.04 3.15 3.10 2xcyA1 PHE 358 HB3 0.16 0.12 0.06 -0.04 3.06 3.36 2xcyA1 PHE 358 HD2 0.03 0.06 0.00 -0.04 7.28 7.32 2xcyA1 PHE 358 HE2 -0.01 0.03 -0.09 -0.04 7.38 7.28 2xcyA1 PHE 358 HZ -0.01 0.00 -0.01 -0.04 7.32 7.25 2xcyA1 ASN 359 H 0.24 0.01 -0.39 -0.55 8.53 7.85 2xcyA1 ASN 359 HA 0.11 0.14 0.38 -0.75 4.76 4.64 2xcyA1 ASN 359 HB2 0.11 0.04 0.05 -0.04 2.88 3.04 2xcyA1 ASN 359 HB3 0.19 0.06 0.06 -0.04 2.79 3.06 2xcyA1 ASN 359 HD21 -0.15 0.44 0.01 -0.04 7.03 7.28 2xcyA1 ASN 359 HD22 0.06 -0.01 -0.20 -0.04 7.74 7.54 2xcyA1 ASP 360 H -0.08 0.05 -0.43 -0.55 8.40 7.39 2xcyA1 ASP 360 HA -0.10 0.22 0.68 -0.75 4.63 4.68 2xcyA1 ASP 360 HB2 -0.08 0.10 -0.30 -0.04 2.71 2.40 2xcyA1 ASP 360 HB3 -0.10 -0.01 -0.22 -0.04 2.70 2.32 2xcyA1 GLY 361 H -0.44 0.55 -0.31 -0.55 8.43 7.68 2xcyA1 GLY 361 HA2 -2.21 0.15 0.34 -0.51 4.01 1.77 2xcyA1 GLY 361 HA3 -0.59 -0.01 0.46 -0.51 4.01 3.36 2xcyA1 THR 362 H -0.24 0.12 0.20 -0.55 8.28 7.81 2xcyA1 THR 362 HA 0.03 0.14 0.49 -0.75 4.39 4.29 2xcyA1 THR 362 HB 0.03 0.03 0.16 -0.04 4.32 4.50 2xcyA1 THR 362 HG23 0.15 0.00 0.06 -0.04 1.22 1.38 2xcyA1 GLY 363 H -0.17 0.47 -0.48 -0.55 8.43 7.70 2xcyA1 GLY 363 HA2 -0.07 0.05 0.37 -0.51 4.01 3.85 2xcyA1 GLY 363 HA3 -0.09 0.04 0.31 -0.51 4.01 3.76 2xcyA1 LYS 364 H -0.08 0.15 0.15 -0.55 8.42 8.08 2xcyA1 LYS 364 HA -0.13 0.13 0.29 -0.75 4.32 3.87 2xcyA1 LYS 364 HB2 -0.18 -0.07 0.14 -0.04 1.87 1.73 2xcyA1 LYS 364 HB3 -0.09 0.04 0.14 -0.04 1.79 1.83 2xcyA1 LYS 364 HG2 -0.09 -0.06 0.08 -0.04 1.46 1.34 2xcyA1 LYS 364 HG3 -0.15 0.06 -0.20 -0.04 1.46 1.13 2xcyA1 LYS 364 HD2 -0.09 0.02 -0.03 -0.04 1.69 1.54 2xcyA1 LYS 364 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 2xcyA1 LYS 364 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.88 2xcyA1 LYS 364 HE3 -0.07 0.01 -0.03 -0.04 2.99 2.87 2xcyA1 ASN 365 H -0.12 0.04 -0.39 -0.55 8.53 7.52 2xcyA1 ASN 365 HA -0.31 0.24 0.76 -0.75 4.76 4.69 2xcyA1 ASN 365 HB2 -0.12 -0.02 0.01 -0.04 2.88 2.71 2xcyA1 ASN 365 HB3 -0.10 -0.02 -0.03 -0.04 2.79 2.61 2xcyA1 ASN 365 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2xcyA1 ASN 365 HD22 -0.04 -0.02 -0.04 -0.04 7.74 7.60 2xcyA1 SER 366 H -0.08 0.43 -0.33 -0.55 8.46 7.94 2xcyA1 SER 366 HA -0.01 -0.13 0.51 -0.75 4.49 4.11 2xcyA1 SER 366 HB2 0.01 0.28 0.05 -0.04 3.95 4.24 2xcyA1 SER 366 HB3 0.12 -0.11 -0.00 -0.04 3.93 3.90 2xcyA1 TYR 367 H 0.10 0.02 0.22 -0.55 8.29 8.08 2xcyA1 TYR 367 HA -0.06 0.15 0.37 -0.75 4.56 4.27 2xcyA1 TYR 367 HB2 -0.17 -0.12 0.15 -0.04 3.06 2.88 2xcyA1 TYR 367 HB3 -0.16 0.06 0.05 -0.04 2.98 2.88 2xcyA1 TYR 367 HD2 -0.43 0.12 0.13 -0.04 7.15 6.93 2xcyA1 TYR 367 HE2 -0.27 -0.00 0.03 -0.04 6.85 6.57 2xcyA1 ARG 368 H 0.21 0.22 0.28 -0.55 8.46 8.62 2xcyA1 ARG 368 HA 0.24 0.22 1.18 -0.75 4.34 5.23 2xcyA1 ARG 368 HB2 0.11 -0.10 0.12 -0.04 1.90 2.00 2xcyA1 ARG 368 HB3 0.10 0.13 0.17 -0.04 1.80 2.16 2xcyA1 ARG 368 HG2 0.13 0.06 -0.07 -0.04 1.67 1.75 2xcyA1 ARG 368 HG3 0.05 0.01 0.00 -0.04 1.67 1.69 2xcyA1 ARG 368 HD2 0.11 0.07 0.01 -0.04 3.22 3.36 2xcyA1 ARG 368 HD3 0.18 -0.03 -0.22 -0.04 3.22 3.11 2xcyA1 ALA 369 H 0.19 0.52 0.37 -0.55 8.40 8.93 2xcyA1 ALA 369 HA 0.31 0.16 0.97 -0.75 4.34 5.02 2xcyA1 ALA 369 HB3 0.25 0.01 0.07 -0.04 1.41 1.70 2xcyA1 ILE 370 H 0.17 0.52 0.32 -0.55 8.25 8.71 2xcyA1 ILE 370 HA 0.08 0.27 1.00 -0.75 4.18 4.79 2xcyA1 ILE 370 HB 0.19 -0.10 0.03 -0.04 1.89 1.96 2xcyA1 ILE 370 HG12 0.02 -0.01 -0.24 -0.04 1.49 1.22 2xcyA1 ILE 370 HG13 0.08 0.07 -0.62 -0.04 1.21 0.70 2xcyA1 ILE 370 HG23 0.07 0.01 -0.28 -0.04 0.93 0.69 2xcyA1 ILE 370 HD13 -0.28 -0.02 -0.41 -0.04 0.88 0.12 2xcyA1 ILE 371 H 0.05 0.78 0.25 -0.55 8.25 8.78 2xcyA1 ILE 371 HA 0.02 0.01 0.68 -0.75 4.18 4.13 2xcyA1 ILE 371 HB 0.00 0.02 0.02 -0.04 1.89 1.89 2xcyA1 ILE 371 HG12 0.01 0.07 -0.16 -0.04 1.49 1.37 2xcyA1 ILE 371 HG13 -0.02 -0.02 -0.16 -0.04 1.21 0.97 2xcyA1 ILE 371 HG23 -0.05 -0.00 -0.30 -0.04 0.93 0.54 2xcyA1 ILE 371 HD13 0.01 -0.01 -0.25 -0.04 0.88 0.59 2xcyA1 TRP 372 H -0.06 0.75 0.34 -0.55 7.97 8.44 2xcyA1 TRP 372 HA -0.17 0.25 0.95 -0.75 4.62 4.90 2xcyA1 TRP 372 HB2 -0.44 -0.07 -0.05 -0.04 3.23 2.63 2xcyA1 TRP 372 HB3 -0.77 0.06 0.07 -0.04 3.23 2.55 2xcyA1 TRP 372 HD1 -0.96 -0.05 -0.22 -0.04 7.22 5.95 2xcyA1 TRP 372 HE1 0.36 0.34 -0.13 -0.04 10.20 10.73 2xcyA1 TRP 372 HE3 -0.05 0.01 -0.26 -0.04 7.59 7.24 2xcyA1 TRP 372 HZ2 0.20 0.04 -0.17 -0.04 7.44 7.46 2xcyA1 TRP 372 HZ3 0.10 0.06 -0.38 -0.04 7.13 6.86 2xcyA1 TRP 372 HH2 0.14 -0.02 -0.19 -0.04 7.19 7.08 2xcyA1 ARG 373 H -0.58 0.81 0.36 -0.55 8.46 8.49 2xcyA1 ARG 373 HA -0.45 0.23 1.13 -0.75 4.34 4.50 2xcyA1 ARG 373 HB2 -0.15 -0.02 0.07 -0.04 1.90 1.76 2xcyA1 ARG 373 HB3 -0.05 0.02 -0.05 -0.04 1.80 1.69 2xcyA1 ARG 373 HG2 -0.15 0.02 -0.13 -0.04 1.67 1.38 2xcyA1 ARG 373 HG3 -0.11 -0.04 -0.34 -0.04 1.67 1.14 2xcyA1 ARG 373 HD2 0.00 -0.02 -0.16 -0.04 3.22 3.00 2xcyA1 ARG 373 HD3 -0.08 0.01 -0.11 -0.04 3.22 2.99 2xcyA1 ARG 374 H -0.36 0.76 0.41 -0.55 8.46 8.72 2xcyA1 ARG 374 HA -0.58 0.40 0.86 -0.75 4.34 4.26 2xcyA1 ARG 374 HB2 0.00 -0.03 0.08 -0.04 1.90 1.92 2xcyA1 ARG 374 HB3 0.04 -0.08 -0.05 -0.04 1.80 1.67 2xcyA1 ARG 374 HG2 -0.14 -0.04 -0.09 -0.04 1.67 1.36 2xcyA1 ARG 374 HG3 -0.79 0.02 -0.32 -0.04 1.67 0.53 2xcyA1 ARG 374 HD2 0.49 0.22 -0.22 -0.04 3.22 3.67 2xcyA1 ARG 374 HD3 0.42 0.11 -0.24 -0.04 3.22 3.47 2xcyA1 PHE 375 H -0.56 0.64 0.32 -0.55 8.34 8.19 2xcyA1 PHE 375 HA 0.03 0.25 0.56 -0.75 4.62 4.71 2xcyA1 PHE 375 HB2 -0.10 -0.03 0.16 -0.04 3.15 3.14 2xcyA1 PHE 375 HB3 -0.71 0.08 0.17 -0.04 3.06 2.55 2xcyA1 PHE 375 HD2 -0.12 0.02 -0.34 -0.04 7.28 6.79 2xcyA1 PHE 375 HE2 -0.04 -0.02 -0.19 -0.04 7.38 7.09 2xcyA1 PHE 375 HZ -0.00 0.02 -0.20 -0.04 7.32 7.10 2xcyA1 ASN 376 H 0.40 0.29 0.32 -0.55 8.53 9.00 2xcyA1 ASN 376 HA 0.19 0.21 1.03 -0.75 4.76 5.44 2xcyA1 ASN 376 HB2 0.17 -0.03 0.26 -0.04 2.88 3.24 2xcyA1 ASN 376 HB3 0.16 0.16 0.15 -0.04 2.79 3.22 2xcyA1 ASN 376 HD21 0.21 0.59 0.09 -0.04 7.03 7.87 2xcyA1 ASN 376 HD22 0.15 0.04 0.04 -0.04 7.74 7.93 2xcyA1 LEU 377 H 0.12 0.25 0.14 -0.55 8.37 8.34 2xcyA1 LEU 377 HA 0.12 0.11 0.40 -0.75 4.35 4.23 2xcyA1 LEU 377 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 2xcyA1 LEU 377 HB3 -0.00 0.00 -0.03 -0.04 1.64 1.57 2xcyA1 LEU 377 HG -0.29 0.02 0.03 -0.04 1.64 1.36 2xcyA1 LEU 377 HD13 -0.30 0.01 -0.02 -0.04 0.93 0.57 2xcyA1 LEU 377 HD23 -0.43 0.02 -0.08 -0.04 0.89 0.36 2xcyA1 SER 378 H 0.16 0.10 -0.22 -0.55 8.46 7.95 2xcyA1 SER 378 HA 0.09 0.05 0.19 -0.75 4.49 4.06 2xcyA1 SER 378 HB2 0.11 0.22 -0.02 -0.04 3.95 4.21 2xcyA1 SER 378 HB3 0.18 -0.13 -0.17 -0.04 3.93 3.77 2xcyA1 TRP 379 H 0.40 0.02 -0.25 -0.55 7.97 7.60 2xcyA1 TRP 379 HA 0.07 0.07 0.35 -0.75 4.62 4.36 2xcyA1 TRP 379 HB2 0.18 -0.16 0.14 -0.04 3.23 3.34 2xcyA1 TRP 379 HB3 0.18 0.13 0.13 -0.04 3.23 3.63 2xcyA1 TRP 379 HD1 0.14 -0.05 -0.18 -0.04 7.22 7.08 2xcyA1 TRP 379 HE1 -0.28 0.03 -0.15 -0.04 10.20 9.76 2xcyA1 TRP 379 HE3 -0.28 0.00 -0.25 -0.04 7.59 7.03 2xcyA1 TRP 379 HZ2 -0.27 -0.04 -0.23 -0.04 7.44 6.86 2xcyA1 TRP 379 HZ3 -0.68 0.01 -0.18 -0.04 7.13 6.24 2xcyA1 TRP 379 HH2 -0.28 0.01 -0.28 -0.04 7.19 6.60 2xcyA1 ILE 380 H 0.32 0.29 -0.27 -0.55 8.25 8.04 2xcyA1 ILE 380 HA -0.27 0.04 0.26 -0.75 4.18 3.45 2xcyA1 ILE 380 HB 0.10 0.06 0.06 -0.04 1.89 2.08 2xcyA1 ILE 380 HG12 0.22 0.01 -0.11 -0.04 1.49 1.57 2xcyA1 ILE 380 HG13 0.46 0.12 -0.05 -0.04 1.21 1.71 2xcyA1 ILE 380 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.70 2xcyA1 ILE 380 HD13 0.31 -0.02 -0.19 -0.04 0.88 0.94 2xcyA1 LEU 381 H 0.03 0.56 -0.12 -0.55 8.37 8.30 2xcyA1 LEU 381 HA -0.00 -0.02 0.32 -0.75 4.35 3.90 2xcyA1 LEU 381 HB2 0.04 0.07 0.03 -0.04 1.64 1.74 2xcyA1 LEU 381 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 2xcyA1 LEU 381 HG 0.07 0.08 -0.01 -0.04 1.64 1.74 2xcyA1 LEU 381 HD13 0.09 -0.04 -0.19 -0.04 0.93 0.75 2xcyA1 LEU 381 HD23 0.13 -0.01 -0.01 -0.04 0.89 0.96 2xcyA1 ASN 382 H -0.10 0.48 -0.32 -0.55 8.53 8.04 2xcyA1 ASN 382 HA -0.07 0.09 0.74 -0.75 4.76 4.76 2xcyA1 ASN 382 HB2 -0.07 0.09 0.09 -0.04 2.88 2.95 2xcyA1 ASN 382 HB3 -0.07 -0.09 0.16 -0.04 2.79 2.75 2xcyA1 ASN 382 HD21 0.03 0.33 0.12 -0.04 7.03 7.47 2xcyA1 ASN 382 HD22 0.04 0.11 -0.00 -0.04 7.74 7.85 2xcyA1 GLY 383 H -0.24 0.34 -0.44 -0.55 8.43 7.54 2xcyA1 GLY 383 HA2 -0.36 0.05 0.53 -0.51 4.01 3.72 2xcyA1 GLY 383 HA3 -0.28 0.09 0.36 -0.51 4.01 3.67 2xcyA1 PRO 384 HA -0.11 0.12 0.37 -0.51 4.44 4.32 2xcyA1 PRO 384 HB2 -0.10 -0.00 0.06 -0.04 2.28 2.20 2xcyA1 PRO 384 HB3 -0.09 0.03 0.14 -0.04 2.02 2.06 2xcyA1 PRO 384 HG2 -0.11 0.00 0.04 -0.04 2.03 1.91 2xcyA1 PRO 384 HG3 -0.10 0.03 0.09 -0.04 2.03 2.02 2xcyA1 PRO 384 HD2 -0.20 0.05 0.26 -0.04 3.68 3.74 2xcyA1 PRO 384 HD3 -0.19 0.21 0.26 -0.04 3.65 3.89 2xcyA1 ASN 385 H -0.20 0.09 -0.41 -0.55 8.53 7.46 2xcyA1 ASN 385 HA -0.31 0.20 0.80 -0.75 4.76 4.70 2xcyA1 ASN 385 HB2 -0.69 0.04 -0.05 -0.04 2.88 2.14 2xcyA1 ASN 385 HB3 -1.07 0.01 0.10 -0.04 2.79 1.79 2xcyA1 ASN 385 HD21 -0.10 -0.03 -0.10 -0.04 7.03 6.76 2xcyA1 ASN 385 HD22 -0.19 0.11 -0.11 -0.04 7.74 7.50 2xcyA1 ASN 386 H -0.17 0.23 -0.25 -0.55 8.53 7.80 2xcyA1 ASN 386 HA -0.06 0.03 0.46 -0.75 4.76 4.43 2xcyA1 ASN 386 HB2 -0.07 0.27 0.11 -0.04 2.88 3.15 2xcyA1 ASN 386 HB3 -0.01 -0.05 0.11 -0.04 2.79 2.80 2xcyA1 ASN 386 HD21 -0.03 0.12 0.08 -0.04 7.03 7.16 2xcyA1 ASN 386 HD22 -0.08 0.12 0.07 -0.04 7.74 7.81