============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 11 1.000 52.666 25.304 26.511 -99.200 -91.000 PHE 21 1.000 51.842 29.966 11.208 -99.200 -91.000 PHE 30 1.000 49.315 18.892 2.508 -99.200 -91.000 TYR 31 0.840 43.613 19.900 1.537 -99.200 -91.000 PHE 51 1.000 39.867 30.585 11.067 -99.200 -91.000 TRP 58 1.040 34.466 26.646 20.092 -99.200 -91.000 TRP6 58 1.020 34.096 24.307 20.080 -99.200 -91.000 TYR 61 0.840 25.672 26.006 17.591 -99.200 -91.000 TYR 63 0.840 33.881 26.107 26.023 -99.200 -91.000 PHE 67 1.000 35.495 20.879 25.179 -99.200 -91.000 PHE 73 1.000 25.633 9.054 23.473 -99.200 -91.000 PHE 74 1.000 24.693 16.157 20.793 -99.200 -91.000 TRP 79 1.040 29.071 27.397 30.387 -99.200 -91.000 TRP6 79 1.020 30.674 25.646 30.498 -99.200 -91.000 TYR 95 0.840 42.284 34.063 34.305 -99.200 -91.000 TYR 97 0.840 35.695 34.780 28.076 -99.200 -91.000 HIS 99 0.900 38.437 24.092 28.033 -99.200 -91.000 PHE 102 1.000 44.722 23.778 22.982 -99.200 -91.000 PHE 106 1.000 43.340 20.730 19.340 -99.200 -91.000 PHE 124 1.000 31.929 30.010 -0.619 -99.200 -91.000 PHE 130 1.000 30.248 18.038 5.519 -99.200 -91.000 TRP 134 1.040 31.264 15.978 9.988 -99.200 -91.000 TRP6 134 1.020 33.293 16.788 10.906 -99.200 -91.000 TYR 139 0.840 35.609 19.212 16.735 -99.200 -91.000 HIS 144 0.900 29.707 16.042 26.383 -99.200 -91.000 TRP 147 1.040 39.962 15.588 23.827 -99.200 -91.000 TRP6 147 1.020 40.107 16.645 21.711 -99.200 -91.000 HIS 155 0.900 32.387 3.097 28.529 -99.200 -91.000 PHE 160 1.000 48.497 14.859 25.822 -99.200 -91.000 HIS 167 0.900 44.851 14.207 13.063 -99.200 -91.000 TYR 179 0.840 30.468 5.680 -2.806 -99.200 -91.000 HIS 182 0.900 49.038 25.060 -8.416 -99.200 -91.000 PHE 188 1.000 59.609 22.735 2.707 -99.200 -91.000 TYR 195 0.840 57.923 19.847 12.486 -99.200 -91.000 TRP 198 1.040 50.210 17.988 14.824 -99.200 -91.000 TRP6 198 1.020 49.355 17.473 12.666 -99.200 -91.000 PHE 199 1.000 56.987 20.859 17.223 -99.200 -91.000 PHE 201 1.000 46.059 19.013 16.680 -99.200 -91.000 PHE 217 1.000 58.397 21.480 21.357 -99.200 -91.000 TRP 231 1.040 55.782 8.648 2.068 -99.200 -91.000 TRP6 231 1.020 53.478 8.808 2.592 -99.200 -91.000 PHE 233 1.000 63.899 1.236 3.654 -99.200 -91.000 TRP 236 1.040 66.574 3.870 -2.123 -99.200 -91.000 TRP6 236 1.020 66.856 1.710 -1.185 -99.200 -91.000 TYR 264 0.840 47.477 9.784 27.195 -99.200 -91.000 TRP 283 1.040 49.031 -1.038 2.499 -99.200 -91.000 TRP6 283 1.020 46.952 -0.606 3.554 -99.200 -91.000 PHE 292 1.000 39.466 14.127 3.036 -99.200 -91.000 HIS 295 0.900 45.113 14.429 8.239 -99.200 -91.000 PHE 309 1.000 54.835 0.926 21.189 -99.200 -91.000 PHE 319 1.000 48.170 0.391 29.053 -99.200 -91.000 HIS 327 0.900 39.177 -2.421 29.988 -99.200 -91.000 TRP 342 1.040 28.392 10.894 16.149 -99.200 -91.000 TRP6 342 1.020 27.220 10.263 18.102 -99.200 -91.000 PHE 348 1.000 24.080 9.060 2.700 -99.200 -91.000 TYR 351 0.840 29.641 15.511 2.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nopA1 PRO 2 HA 0.01 -0.11 0.24 -0.51 4.44 4.06 2nopA1 PRO 2 HB2 0.01 0.06 -0.07 -0.04 2.28 2.23 2nopA1 PRO 2 HB3 0.01 -0.02 0.05 -0.04 2.02 2.01 2nopA1 PRO 2 HG2 0.01 -0.01 0.02 -0.04 2.03 2.01 2nopA1 PRO 2 HG3 0.01 -0.02 0.03 -0.04 2.03 2.01 2nopA1 PRO 2 HD2 0.00 -0.02 0.05 -0.04 3.68 3.67 2nopA1 PRO 2 HD3 0.01 -0.01 0.03 -0.04 3.65 3.63 2nopA1 ALA 3 H -0.00 0.07 0.08 -0.55 8.40 8.00 2nopA1 ALA 3 HA -0.02 -0.01 0.38 -0.75 4.34 3.94 2nopA1 ALA 3 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 2nopA1 VAL 4 H -0.04 0.11 0.20 -0.55 8.24 7.96 2nopA1 VAL 4 HA -0.05 0.16 0.86 -0.75 4.13 4.34 2nopA1 VAL 4 HB -0.02 0.11 0.03 -0.04 2.12 2.20 2nopA1 VAL 4 HG13 -0.03 -0.02 0.00 -0.04 0.97 0.88 2nopA1 VAL 4 HG23 -0.03 0.03 0.03 -0.04 0.95 0.94 2nopA1 ALA 5 H -0.20 0.13 0.07 -0.55 8.40 7.85 2nopA1 ALA 5 HA -0.25 0.16 0.33 -0.75 4.34 3.83 2nopA1 ALA 5 HB3 -0.84 -0.01 -0.08 -0.04 1.41 0.44 2nopA1 ASP 6 H -0.14 0.82 0.37 -0.55 8.40 8.90 2nopA1 ASP 6 HA -0.06 0.15 0.84 -0.75 4.63 4.80 2nopA1 ASP 6 HB2 -0.06 0.15 0.15 -0.04 2.71 2.90 2nopA1 ASP 6 HB3 -0.06 0.02 0.32 -0.04 2.70 2.94 2nopA1 LYS 7 H -0.03 0.28 0.18 -0.55 8.42 8.30 2nopA1 LYS 7 HA 0.00 0.07 0.43 -0.75 4.32 4.07 2nopA1 LYS 7 HB2 0.00 0.02 0.14 -0.04 1.87 1.99 2nopA1 LYS 7 HB3 0.02 0.04 0.06 -0.04 1.79 1.86 2nopA1 LYS 7 HG2 0.05 0.02 0.04 -0.04 1.46 1.53 2nopA1 LYS 7 HG3 0.02 0.03 0.03 -0.04 1.46 1.49 2nopA1 LYS 7 HD2 0.02 0.05 0.04 -0.04 1.69 1.77 2nopA1 LYS 7 HD3 0.01 -0.01 0.06 -0.04 1.68 1.70 2nopA1 LYS 7 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 2nopA1 LYS 7 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2nopA1 ALA 8 H -0.02 0.12 -0.15 -0.55 8.40 7.81 2nopA1 ALA 8 HA 0.01 0.12 0.49 -0.75 4.34 4.21 2nopA1 ALA 8 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 2nopA1 ASP 9 H -0.02 0.15 -0.16 -0.55 8.40 7.83 2nopA1 ASP 9 HA 0.08 -0.03 0.53 -0.75 4.63 4.45 2nopA1 ASP 9 HB2 -0.04 0.22 0.20 -0.04 2.71 3.06 2nopA1 ASP 9 HB3 -0.01 0.15 0.07 -0.04 2.70 2.87 2nopA1 ASN 10 H -0.01 0.50 -0.02 -0.55 8.53 8.46 2nopA1 ASN 10 HA 0.02 0.01 0.43 -0.75 4.76 4.46 2nopA1 ASN 10 HB2 0.04 0.10 0.19 -0.04 2.88 3.17 2nopA1 ASN 10 HB3 0.08 0.01 0.01 -0.04 2.79 2.84 2nopA1 ASN 10 HD21 -0.27 -0.01 -0.12 -0.04 7.03 6.58 2nopA1 ASN 10 HD22 0.09 0.02 -0.06 -0.04 7.74 7.75 2nopA1 ALA 11 H 0.05 0.52 -0.17 -0.55 8.40 8.25 2nopA1 ALA 11 HA 0.04 0.03 0.44 -0.75 4.34 4.09 2nopA1 ALA 11 HB3 0.05 0.03 0.13 -0.04 1.41 1.59 2nopA1 PHE 12 H 0.19 0.55 -0.06 -0.55 8.34 8.46 2nopA1 PHE 12 HA 0.01 0.02 0.39 -0.75 4.62 4.29 2nopA1 PHE 12 HB2 -0.01 0.06 0.14 -0.04 3.15 3.30 2nopA1 PHE 12 HB3 -0.04 0.03 0.12 -0.04 3.06 3.14 2nopA1 PHE 12 HD2 -0.01 -0.01 -0.16 -0.04 7.28 7.05 2nopA1 PHE 12 HE2 0.06 0.08 -0.17 -0.04 7.38 7.31 2nopA1 PHE 12 HZ 0.16 0.01 -0.20 -0.04 7.32 7.24 2nopA1 MET 13 H 0.04 0.61 -0.20 -0.55 8.47 8.37 2nopA1 MET 13 HA -0.36 0.04 0.47 -0.75 4.52 3.92 2nopA1 MET 13 HB2 -0.06 0.06 0.10 -0.04 2.15 2.20 2nopA1 MET 13 HB3 -0.21 -0.02 -0.02 -0.04 2.03 1.74 2nopA1 MET 13 HG2 0.02 0.03 -0.07 -0.04 2.63 2.56 2nopA1 MET 13 HG3 -0.14 0.04 -0.09 -0.04 2.56 2.33 2nopA1 MET 13 HE3 -1.27 0.04 0.00 -0.04 2.10 0.83 2nopA1 MET 14 H -0.01 0.55 -0.11 -0.55 8.47 8.35 2nopA1 MET 14 HA 0.02 0.04 0.55 -0.75 4.52 4.37 2nopA1 MET 14 HB2 0.02 0.11 0.20 -0.04 2.15 2.44 2nopA1 MET 14 HB3 0.02 -0.03 0.02 -0.04 2.03 2.00 2nopA1 MET 14 HG2 0.04 -0.04 0.06 -0.04 2.63 2.64 2nopA1 MET 14 HG3 0.04 0.07 0.09 -0.04 2.56 2.72 2nopA1 MET 14 HE3 0.05 -0.01 -0.10 -0.04 2.10 1.99 2nopA1 ILE 15 H -0.02 0.57 -0.09 -0.55 8.25 8.15 2nopA1 ILE 15 HA -0.01 0.02 0.44 -0.75 4.18 3.88 2nopA1 ILE 15 HB -0.02 0.11 0.14 -0.04 1.89 2.08 2nopA1 ILE 15 HG12 0.03 0.26 0.10 -0.04 1.49 1.83 2nopA1 ILE 15 HG13 0.03 -0.04 0.01 -0.04 1.21 1.17 2nopA1 ILE 15 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 2nopA1 ILE 15 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 2nopA1 CYS 16 H -0.21 0.62 -0.08 -0.55 8.50 8.28 2nopA1 CYS 16 HA -0.03 -0.04 0.47 -0.75 4.58 4.23 2nopA1 CYS 16 HB2 -0.32 0.06 0.17 -0.04 2.97 2.83 2nopA1 CYS 16 HB3 0.05 0.12 0.08 -0.04 2.97 3.17 2nopA1 THR 17 H 0.06 0.47 -0.33 -0.55 8.28 7.92 2nopA1 THR 17 HA 0.21 0.04 0.39 -0.75 4.39 4.27 2nopA1 THR 17 HB 0.07 0.12 0.15 -0.04 4.32 4.62 2nopA1 THR 17 HG23 0.05 -0.02 -0.22 -0.04 1.22 0.98 2nopA1 ALA 18 H 0.04 0.49 -0.11 -0.55 8.40 8.27 2nopA1 ALA 18 HA 0.04 0.01 0.45 -0.75 4.34 4.08 2nopA1 ALA 18 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2nopA1 LEU 19 H 0.05 0.53 -0.20 -0.55 8.37 8.20 2nopA1 LEU 19 HA 0.16 -0.00 0.46 -0.75 4.35 4.22 2nopA1 LEU 19 HB2 0.09 0.13 0.26 -0.04 1.64 2.08 2nopA1 LEU 19 HB3 0.13 -0.00 0.17 -0.04 1.64 1.90 2nopA1 LEU 19 HG 0.05 0.08 0.04 -0.04 1.64 1.78 2nopA1 LEU 19 HD13 0.11 -0.03 -0.04 -0.04 0.93 0.93 2nopA1 LEU 19 HD23 0.15 -0.00 -0.06 -0.04 0.89 0.93 2nopA1 VAL 20 H 0.06 0.51 -0.14 -0.55 8.24 8.12 2nopA1 VAL 20 HA -0.07 0.01 0.42 -0.75 4.13 3.74 2nopA1 VAL 20 HB -0.08 0.10 0.11 -0.04 2.12 2.21 2nopA1 VAL 20 HG13 -0.34 -0.01 -0.21 -0.04 0.97 0.36 2nopA1 VAL 20 HG23 -0.06 0.05 -0.12 -0.04 0.95 0.78 2nopA1 LEU 21 H 0.04 0.66 -0.07 -0.55 8.37 8.44 2nopA1 LEU 21 HA 0.07 -0.02 0.48 -0.75 4.35 4.13 2nopA1 LEU 21 HB2 0.07 0.12 0.19 -0.04 1.64 1.99 2nopA1 LEU 21 HB3 0.12 -0.06 0.06 -0.04 1.64 1.72 2nopA1 LEU 21 HG 0.04 0.20 0.08 -0.04 1.64 1.92 2nopA1 LEU 21 HD13 0.08 -0.03 -0.04 -0.04 0.93 0.91 2nopA1 LEU 21 HD23 0.17 -0.02 0.02 -0.04 0.89 1.03 2nopA1 PHE 22 H 0.17 0.50 -0.30 -0.55 8.34 8.16 2nopA1 PHE 22 HA -0.07 0.28 0.36 -0.75 4.62 4.44 2nopA1 PHE 22 HB2 -0.02 0.11 0.15 -0.04 3.15 3.35 2nopA1 PHE 22 HB3 -0.03 0.23 0.16 -0.04 3.06 3.39 2nopA1 PHE 22 HD2 -0.01 0.11 0.09 -0.04 7.28 7.42 2nopA1 PHE 22 HE2 0.00 -0.03 0.02 -0.04 7.38 7.33 2nopA1 PHE 22 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.25 2nopA1 MET 23 H -0.02 0.41 -0.36 -0.55 8.47 7.95 2nopA1 MET 23 HA -0.23 -0.03 0.27 -0.75 4.52 3.78 2nopA1 MET 23 HB2 -0.21 0.28 0.12 -0.04 2.15 2.30 2nopA1 MET 23 HB3 -0.30 -0.10 -0.00 -0.04 2.03 1.59 2nopA1 MET 23 HG2 -0.20 -0.01 0.06 -0.04 2.63 2.44 2nopA1 MET 23 HG3 -0.11 0.22 0.10 -0.04 2.56 2.72 2nopA1 MET 23 HE3 -1.45 0.00 -0.03 -0.04 2.10 0.58 2nopA1 THR 24 H -0.10 0.41 -0.33 -0.55 8.28 7.71 2nopA1 THR 24 HA -0.10 -0.02 0.64 -0.75 4.39 4.16 2nopA1 THR 24 HB -0.15 0.12 0.10 -0.04 4.32 4.35 2nopA1 THR 24 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 2nopA1 ILE 25 H -0.18 0.73 0.08 -0.55 8.25 8.34 2nopA1 ILE 25 HA -0.16 0.06 0.82 -0.75 4.18 4.14 2nopA1 ILE 25 HB -0.32 0.07 0.15 -0.04 1.89 1.75 2nopA1 ILE 25 HG12 -0.97 -0.07 -0.16 -0.04 1.49 0.26 2nopA1 ILE 25 HG13 -1.54 -0.00 -0.03 -0.04 1.21 -0.39 2nopA1 ILE 25 HG23 -0.15 -0.01 -0.06 -0.04 0.93 0.68 2nopA1 ILE 25 HD13 -0.33 0.03 -0.13 -0.04 0.88 0.41 2nopA1 PRO 26 HA -0.08 0.13 0.40 -0.51 4.44 4.38 2nopA1 PRO 26 HB2 -0.03 -0.05 0.04 -0.04 2.28 2.20 2nopA1 PRO 26 HB3 -0.01 0.03 0.02 -0.04 2.02 2.02 2nopA1 PRO 26 HG2 -0.07 0.01 -0.13 -0.04 2.03 1.80 2nopA1 PRO 26 HG3 0.06 0.02 0.00 -0.04 2.03 2.07 2nopA1 PRO 26 HD2 -0.24 0.11 0.16 -0.04 3.68 3.67 2nopA1 PRO 26 HD3 0.26 0.15 0.48 -0.04 3.65 4.50 2nopA1 GLY 27 H -0.24 0.59 -0.25 -0.55 8.43 7.98 2nopA1 GLY 27 HA2 -0.20 -0.06 0.37 -0.51 4.01 3.61 2nopA1 GLY 27 HA3 -0.22 0.19 0.32 -0.51 4.01 3.79 2nopA1 ILE 28 H -0.11 0.64 0.21 -0.55 8.25 8.44 2nopA1 ILE 28 HA -0.09 -0.01 0.47 -0.75 4.18 3.80 2nopA1 ILE 28 HB -0.10 0.09 0.10 -0.04 1.89 1.95 2nopA1 ILE 28 HG12 0.09 0.01 -0.29 -0.04 1.49 1.26 2nopA1 ILE 28 HG13 0.20 -0.05 -0.06 -0.04 1.21 1.26 2nopA1 ILE 28 HG23 0.02 0.01 -0.02 -0.04 0.93 0.89 2nopA1 ILE 28 HD13 -0.30 -0.01 -0.00 -0.04 0.88 0.53 2nopA1 ALA 29 H -0.01 0.34 -0.26 -0.55 8.40 7.91 2nopA1 ALA 29 HA 0.11 0.03 0.42 -0.75 4.34 4.14 2nopA1 ALA 29 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2nopA1 LEU 30 H -0.00 0.67 -0.08 -0.55 8.37 8.41 2nopA1 LEU 30 HA 0.02 0.02 0.49 -0.75 4.35 4.12 2nopA1 LEU 30 HB2 -0.03 0.12 0.09 -0.04 1.64 1.79 2nopA1 LEU 30 HB3 -0.02 -0.02 0.00 -0.04 1.64 1.57 2nopA1 LEU 30 HG -0.02 0.14 -0.00 -0.04 1.64 1.71 2nopA1 LEU 30 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 2nopA1 LEU 30 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 2nopA1 PHE 31 H 0.09 0.52 -0.08 -0.55 8.34 8.32 2nopA1 PHE 31 HA -0.13 0.00 0.47 -0.75 4.62 4.21 2nopA1 PHE 31 HB2 -0.18 0.04 0.02 -0.04 3.15 2.99 2nopA1 PHE 31 HB3 -0.31 0.11 0.18 -0.04 3.06 3.00 2nopA1 PHE 31 HD2 -0.53 0.03 -0.11 -0.04 7.28 6.63 2nopA1 PHE 31 HE2 -0.24 -0.02 -0.07 -0.04 7.38 7.01 2nopA1 PHE 31 HZ -0.16 -0.02 -0.06 -0.04 7.32 7.03 2nopA1 TYR 32 H 0.12 0.62 -0.07 -0.55 8.29 8.41 2nopA1 TYR 32 HA -0.03 0.00 0.46 -0.75 4.56 4.23 2nopA1 TYR 32 HB2 0.04 0.11 0.11 -0.04 3.06 3.28 2nopA1 TYR 32 HB3 0.01 0.04 -0.03 -0.04 2.98 2.96 2nopA1 TYR 32 HD2 0.03 0.02 -0.02 -0.04 7.15 7.13 2nopA1 TYR 32 HE2 -0.05 0.08 0.01 -0.04 6.85 6.85 2nopA1 GLY 33 H 0.10 0.45 -0.32 -0.55 8.43 8.12 2nopA1 GLY 33 HA2 0.10 -0.02 0.37 -0.51 4.01 3.95 2nopA1 GLY 33 HA3 0.07 0.06 0.32 -0.51 4.01 3.94 2nopA1 GLY 34 H -0.06 0.44 -0.44 -0.55 8.43 7.82 2nopA1 GLY 34 HA2 -0.26 0.03 0.65 -0.51 4.01 3.92 2nopA1 GLY 34 HA3 -0.17 0.00 0.29 -0.51 4.01 3.62 2nopA1 LEU 35 H -0.07 0.29 -0.21 -0.55 8.37 7.83 2nopA1 LEU 35 HA -0.07 -0.02 0.68 -0.75 4.35 4.19 2nopA1 LEU 35 HB2 -0.03 0.10 0.23 -0.04 1.64 1.89 2nopA1 LEU 35 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 2nopA1 LEU 35 HG -0.54 0.09 0.04 -0.04 1.64 1.19 2nopA1 LEU 35 HD13 -0.25 -0.02 -0.03 -0.04 0.93 0.59 2nopA1 LEU 35 HD23 -0.18 -0.02 0.01 -0.04 0.89 0.65 2nopA1 ILE 36 H 0.08 0.58 0.08 -0.55 8.25 8.45 2nopA1 ILE 36 HA 0.02 0.09 0.68 -0.75 4.18 4.23 2nopA1 ILE 36 HB -0.02 -0.10 0.14 -0.04 1.89 1.88 2nopA1 ILE 36 HG12 0.06 0.16 -0.02 -0.04 1.49 1.65 2nopA1 ILE 36 HG13 -0.02 0.08 -0.38 -0.04 1.21 0.85 2nopA1 ILE 36 HG23 0.03 0.05 0.08 -0.04 0.93 1.05 2nopA1 ILE 36 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.65 2nopA1 ARG 37 H -0.03 0.12 0.16 -0.55 8.46 8.15 2nopA1 ARG 37 HA -0.09 0.07 0.45 -0.75 4.34 4.01 2nopA1 ARG 37 HB2 -0.04 0.11 0.15 -0.04 1.90 2.08 2nopA1 ARG 37 HB3 -0.06 -0.01 0.12 -0.04 1.80 1.81 2nopA1 ARG 37 HG2 -0.05 0.07 0.01 -0.04 1.67 1.66 2nopA1 ARG 37 HG3 -0.09 -0.26 -0.02 -0.04 1.67 1.25 2nopA1 ARG 37 HD2 -0.04 -0.00 0.07 -0.04 3.22 3.20 2nopA1 ARG 37 HD3 -0.04 0.03 0.10 -0.04 3.22 3.27 2nopA1 GLY 38 H -0.30 0.17 0.21 -0.55 8.43 7.96 2nopA1 GLY 38 HA2 -0.69 0.15 0.42 -0.51 4.01 3.38 2nopA1 GLY 38 HA3 -0.33 0.07 0.38 -0.51 4.01 3.62 2nopA1 LYS 39 H -0.11 0.10 -0.13 -0.55 8.42 7.72 2nopA1 LYS 39 HA -0.05 0.08 0.43 -0.75 4.32 4.03 2nopA1 LYS 39 HB2 -0.03 0.05 0.10 -0.04 1.87 1.95 2nopA1 LYS 39 HB3 -0.05 -0.00 0.10 -0.04 1.79 1.80 2nopA1 LYS 39 HG2 -0.06 -0.13 -0.05 -0.04 1.46 1.18 2nopA1 LYS 39 HG3 -0.04 0.08 -0.26 -0.04 1.46 1.20 2nopA1 LYS 39 HD2 -0.03 0.04 -0.01 -0.04 1.69 1.64 2nopA1 LYS 39 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.60 2nopA1 LYS 39 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.85 2nopA1 LYS 39 HE3 -0.03 0.06 -0.03 -0.04 2.99 2.95 2nopA1 ASN 40 H -0.09 0.41 -0.48 -0.55 8.53 7.82 2nopA1 ASN 40 HA -0.04 0.17 0.86 -0.75 4.76 5.00 2nopA1 ASN 40 HB2 -0.06 0.11 0.03 -0.04 2.88 2.92 2nopA1 ASN 40 HB3 -0.05 -0.03 0.09 -0.04 2.79 2.76 2nopA1 ASN 40 HD21 -0.04 0.06 -0.01 -0.04 7.03 7.00 2nopA1 ASN 40 HD22 -0.04 -0.07 0.04 -0.04 7.74 7.62 2nopA1 VAL 41 H -0.08 0.41 -0.14 -0.55 8.24 7.89 2nopA1 VAL 41 HA -0.01 0.07 0.39 -0.75 4.13 3.83 2nopA1 VAL 41 HB -0.02 0.05 0.18 -0.04 2.12 2.28 2nopA1 VAL 41 HG13 0.06 -0.02 -0.06 -0.04 0.97 0.91 2nopA1 VAL 41 HG23 -0.05 0.03 0.03 -0.04 0.95 0.93 2nopA1 LEU 42 H -0.01 0.21 -0.08 -0.55 8.37 7.94 2nopA1 LEU 42 HA 0.02 0.06 0.36 -0.75 4.35 4.04 2nopA1 LEU 42 HB2 0.01 0.03 0.07 -0.04 1.64 1.71 2nopA1 LEU 42 HB3 0.02 0.02 0.02 -0.04 1.64 1.66 2nopA1 LEU 42 HG 0.00 0.03 0.07 -0.04 1.64 1.70 2nopA1 LEU 42 HD13 0.01 0.01 0.01 -0.04 0.93 0.93 2nopA1 LEU 42 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 2nopA1 SER 43 H -0.00 0.17 -0.28 -0.55 8.46 7.80 2nopA1 SER 43 HA 0.03 0.01 0.41 -0.75 4.49 4.19 2nopA1 SER 43 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 2nopA1 SER 43 HB3 -0.03 0.14 0.07 -0.04 3.93 4.08 2nopA1 MET 44 H -0.03 0.50 -0.16 -0.55 8.47 8.23 2nopA1 MET 44 HA -0.09 0.02 0.40 -0.75 4.52 4.09 2nopA1 MET 44 HB2 -0.06 0.01 0.06 -0.04 2.15 2.12 2nopA1 MET 44 HB3 -0.02 0.10 0.14 -0.04 2.03 2.22 2nopA1 MET 44 HG2 -0.09 -0.06 0.07 -0.04 2.63 2.51 2nopA1 MET 44 HG3 -0.07 0.13 0.04 -0.04 2.56 2.62 2nopA1 MET 44 HE3 0.07 0.08 -0.06 -0.04 2.10 2.15 2nopA1 LEU 45 H 0.00 0.61 -0.10 -0.55 8.37 8.34 2nopA1 LEU 45 HA 0.01 -0.00 0.40 -0.75 4.35 4.01 2nopA1 LEU 45 HB2 0.02 0.10 0.14 -0.04 1.64 1.87 2nopA1 LEU 45 HB3 0.02 -0.06 0.03 -0.04 1.64 1.59 2nopA1 LEU 45 HG 0.03 0.23 0.05 -0.04 1.64 1.90 2nopA1 LEU 45 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 2nopA1 LEU 45 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2nopA1 THR 46 H 0.02 0.51 -0.19 -0.55 8.28 8.07 2nopA1 THR 46 HA 0.09 -0.01 0.44 -0.75 4.39 4.16 2nopA1 THR 46 HB 0.12 0.13 0.18 -0.04 4.32 4.71 2nopA1 THR 46 HG23 0.30 -0.03 -0.03 -0.04 1.22 1.42 2nopA1 GLN 47 H -0.12 0.66 -0.04 -0.55 8.47 8.42 2nopA1 GLN 47 HA -0.34 -0.04 0.42 -0.75 4.36 3.64 2nopA1 GLN 47 HB2 -0.21 0.13 0.16 -0.04 2.15 2.19 2nopA1 GLN 47 HB3 -0.28 -0.06 -0.02 -0.04 2.02 1.63 2nopA1 GLN 47 HG2 -1.68 -0.11 0.05 -0.04 2.40 0.61 2nopA1 GLN 47 HG3 -0.54 0.17 0.07 -0.04 2.39 2.05 2nopA1 GLN 47 HE21 -0.18 0.41 -0.02 -0.04 6.97 7.14 2nopA1 GLN 47 HE22 -0.34 -0.13 0.01 -0.04 7.69 7.18 2nopA1 VAL 48 H -0.03 0.67 -0.13 -0.55 8.24 8.19 2nopA1 VAL 48 HA 0.03 -0.01 0.39 -0.75 4.13 3.79 2nopA1 VAL 48 HB 0.01 0.10 0.13 -0.04 2.12 2.32 2nopA1 VAL 48 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 2nopA1 VAL 48 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 2nopA1 THR 49 H 0.05 0.55 -0.18 -0.55 8.28 8.15 2nopA1 THR 49 HA 0.07 0.02 0.43 -0.75 4.39 4.16 2nopA1 THR 49 HB 0.09 0.08 0.17 -0.04 4.32 4.61 2nopA1 THR 49 HG23 0.08 -0.03 -0.06 -0.04 1.22 1.17 2nopA1 VAL 50 H 0.16 0.71 0.02 -0.55 8.24 8.58 2nopA1 VAL 50 HA 0.16 0.02 0.49 -0.75 4.13 4.04 2nopA1 VAL 50 HB 0.39 0.07 0.12 -0.04 2.12 2.66 2nopA1 VAL 50 HG13 0.18 -0.02 -0.07 -0.04 0.97 1.02 2nopA1 VAL 50 HG23 0.21 0.03 0.05 -0.04 0.95 1.20 2nopA1 THR 51 H 0.13 0.65 -0.12 -0.55 8.28 8.39 2nopA1 THR 51 HA 0.12 -0.00 0.44 -0.75 4.39 4.19 2nopA1 THR 51 HB 0.10 -0.07 0.02 -0.04 4.32 4.33 2nopA1 THR 51 HG23 0.09 0.00 -0.03 -0.04 1.22 1.24 2nopA1 PHE 52 H 0.24 0.43 -0.38 -0.55 8.34 8.07 2nopA1 PHE 52 HA 0.00 -0.00 0.44 -0.75 4.62 4.31 2nopA1 PHE 52 HB2 0.01 0.05 0.11 -0.04 3.15 3.28 2nopA1 PHE 52 HB3 0.02 0.19 0.22 -0.04 3.06 3.45 2nopA1 PHE 52 HD2 -0.01 0.03 -0.04 -0.04 7.28 7.23 2nopA1 PHE 52 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 2nopA1 PHE 52 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.25 2nopA1 ALA 53 H 0.20 0.49 -0.15 -0.55 8.40 8.40 2nopA1 ALA 53 HA -0.12 -0.00 0.41 -0.75 4.34 3.87 2nopA1 ALA 53 HB3 0.09 0.05 0.12 -0.04 1.41 1.63 2nopA1 LEU 54 H 0.05 0.56 -0.13 -0.55 8.37 8.30 2nopA1 LEU 54 HA 0.03 -0.01 0.42 -0.75 4.35 4.03 2nopA1 LEU 54 HB2 0.08 0.03 0.10 -0.04 1.64 1.81 2nopA1 LEU 54 HB3 0.07 0.12 0.16 -0.04 1.64 1.95 2nopA1 LEU 54 HG 0.07 -0.02 -0.22 -0.04 1.64 1.43 2nopA1 LEU 54 HD13 0.07 -0.02 0.03 -0.04 0.93 0.96 2nopA1 LEU 54 HD23 0.10 0.00 0.01 -0.04 0.89 0.96 2nopA1 VAL 55 H -0.03 0.59 -0.22 -0.55 8.24 8.04 2nopA1 VAL 55 HA 0.01 -0.02 0.38 -0.75 4.13 3.74 2nopA1 VAL 55 HB -0.13 0.15 0.17 -0.04 2.12 2.26 2nopA1 VAL 55 HG13 -0.14 -0.02 -0.25 -0.04 0.97 0.52 2nopA1 VAL 55 HG23 0.03 0.05 0.02 -0.04 0.95 1.01 2nopA1 CYS 56 H -0.26 0.56 -0.11 -0.55 8.50 8.15 2nopA1 CYS 56 HA -0.12 -0.01 0.36 -0.75 4.58 4.05 2nopA1 CYS 56 HB2 -0.22 0.17 0.18 -0.04 2.97 3.05 2nopA1 CYS 56 HB3 -0.14 -0.06 0.01 -0.04 2.97 2.73 2nopA1 ILE 57 H -0.04 0.53 -0.19 -0.55 8.25 8.00 2nopA1 ILE 57 HA -0.00 0.02 0.50 -0.75 4.18 3.95 2nopA1 ILE 57 HB 0.00 0.10 0.16 -0.04 1.89 2.11 2nopA1 ILE 57 HG12 -0.02 0.23 0.07 -0.04 1.49 1.73 2nopA1 ILE 57 HG13 0.01 -0.03 -0.00 -0.04 1.21 1.15 2nopA1 ILE 57 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.81 2nopA1 ILE 57 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 2nopA1 LEU 58 H -0.01 0.74 0.06 -0.55 8.37 8.60 2nopA1 LEU 58 HA -0.22 -0.01 0.43 -0.75 4.35 3.79 2nopA1 LEU 58 HB2 -0.02 0.11 0.14 -0.04 1.64 1.83 2nopA1 LEU 58 HB3 -0.27 -0.07 0.04 -0.04 1.64 1.30 2nopA1 LEU 58 HG 0.03 0.23 0.10 -0.04 1.64 1.96 2nopA1 LEU 58 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.91 2nopA1 LEU 58 HD23 0.15 -0.02 0.01 -0.04 0.89 0.99 2nopA1 TRP 59 H 0.14 0.66 -0.27 -0.55 7.97 7.95 2nopA1 TRP 59 HA -0.10 -0.11 0.45 -0.75 4.62 4.11 2nopA1 TRP 59 HB2 -0.08 0.15 0.10 -0.04 3.23 3.36 2nopA1 TRP 59 HB3 -0.08 0.16 0.12 -0.04 3.23 3.39 2nopA1 TRP 59 HD1 -0.05 0.03 -0.13 -0.04 7.22 7.03 2nopA1 TRP 59 HE1 0.10 0.21 0.05 -0.04 10.20 10.52 2nopA1 TRP 59 HE3 0.03 0.00 -0.07 -0.04 7.59 7.52 2nopA1 TRP 59 HZ2 0.48 0.02 -0.15 -0.04 7.44 7.75 2nopA1 TRP 59 HZ3 0.29 0.03 -0.13 -0.04 7.13 7.28 2nopA1 TRP 59 HH2 0.49 0.05 -0.13 -0.04 7.19 7.56 2nopA1 VAL 60 H 0.07 0.47 -0.08 -0.55 8.24 8.15 2nopA1 VAL 60 HA -0.09 0.03 0.50 -0.75 4.13 3.81 2nopA1 VAL 60 HB 0.00 0.09 0.17 -0.04 2.12 2.35 2nopA1 VAL 60 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.79 2nopA1 VAL 60 HG23 0.04 0.02 0.02 -0.04 0.95 0.98 2nopA1 VAL 61 H -0.07 0.60 -0.01 -0.55 8.24 8.21 2nopA1 VAL 61 HA 0.02 -0.01 0.46 -0.75 4.13 3.85 2nopA1 VAL 61 HB -0.04 0.02 0.17 -0.04 2.12 2.23 2nopA1 VAL 61 HG13 0.18 -0.01 -0.08 -0.04 0.97 1.02 2nopA1 VAL 61 HG23 0.03 0.05 0.05 -0.04 0.95 1.04 2nopA1 TYR 62 H -0.37 0.39 0.04 -0.55 8.29 7.81 2nopA1 TYR 62 HA -0.01 0.09 0.71 -0.75 4.56 4.59 2nopA1 TYR 62 HB2 -0.02 -0.02 0.05 -0.04 3.06 3.04 2nopA1 TYR 62 HB3 -0.00 0.03 -0.20 -0.04 2.98 2.77 2nopA1 TYR 62 HD2 0.00 -0.04 -0.28 -0.04 7.15 6.79 2nopA1 TYR 62 HE2 0.05 -0.00 -0.03 -0.04 6.85 6.82 2nopA1 GLY 63 H -0.57 0.56 0.30 -0.55 8.43 8.18 2nopA1 GLY 63 HA2 -0.07 0.05 0.37 -0.51 4.01 3.85 2nopA1 GLY 63 HA3 -0.33 0.02 0.32 -0.51 4.01 3.51 2nopA1 TYR 64 H -0.93 0.77 0.12 -0.55 8.29 7.69 2nopA1 TYR 64 HA -1.16 0.05 0.40 -0.75 4.56 3.10 2nopA1 TYR 64 HB2 -1.10 0.02 0.05 -0.04 3.06 2.00 2nopA1 TYR 64 HB3 -0.40 0.05 0.07 -0.04 2.98 2.66 2nopA1 TYR 64 HD2 0.22 0.03 -0.12 -0.04 7.15 7.23 2nopA1 TYR 64 HE2 -0.42 0.03 -0.19 -0.04 6.85 6.23 2nopA1 SER 65 H 0.00 0.18 -0.34 -0.55 8.46 7.76 2nopA1 SER 65 HA 0.29 0.01 0.35 -0.75 4.49 4.39 2nopA1 SER 65 HB2 0.28 0.11 -0.14 -0.04 3.95 4.16 2nopA1 SER 65 HB3 0.09 0.21 0.01 -0.04 3.93 4.19 2nopA1 LEU 66 H -0.03 0.50 -0.10 -0.55 8.37 8.20 2nopA1 LEU 66 HA -0.05 -0.02 0.55 -0.75 4.35 4.07 2nopA1 LEU 66 HB2 0.12 0.10 0.12 -0.04 1.64 1.93 2nopA1 LEU 66 HB3 0.16 -0.02 -0.03 -0.04 1.64 1.71 2nopA1 LEU 66 HG 0.05 0.05 -0.03 -0.04 1.64 1.66 2nopA1 LEU 66 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.87 2nopA1 LEU 66 HD23 -0.03 -0.03 -0.19 -0.04 0.89 0.61 2nopA1 ALA 67 H -0.18 0.38 -0.19 -0.55 8.40 7.87 2nopA1 ALA 67 HA -0.17 0.16 0.73 -0.75 4.34 4.30 2nopA1 ALA 67 HB3 -0.10 -0.04 0.06 -0.04 1.41 1.29 2nopA1 PHE 68 H -0.14 0.63 0.09 -0.55 8.34 8.37 2nopA1 PHE 68 HA 0.10 0.28 1.00 -0.75 4.62 5.24 2nopA1 PHE 68 HB2 -0.72 0.02 0.03 -0.04 3.15 2.44 2nopA1 PHE 68 HB3 0.13 -0.05 0.08 -0.04 3.06 3.18 2nopA1 PHE 68 HD2 0.06 0.03 -0.03 -0.04 7.28 7.30 2nopA1 PHE 68 HE2 0.45 0.03 -0.16 -0.04 7.38 7.66 2nopA1 PHE 68 HZ 0.32 -0.04 -0.10 -0.04 7.32 7.46 2nopA1 GLY 69 H -0.11 0.31 -0.01 -0.55 8.43 8.07 2nopA1 GLY 69 HA2 -0.92 0.02 0.52 -0.51 4.01 3.12 2nopA1 GLY 69 HA3 -0.58 -0.05 0.35 -0.51 4.01 3.22 2nopA1 GLU 70 H -0.38 0.03 0.12 -0.55 8.60 7.82 2nopA1 GLU 70 HA 0.00 0.24 0.63 -0.75 4.29 4.40 2nopA1 GLU 70 HB2 -0.07 -0.03 0.08 -0.04 2.09 2.03 2nopA1 GLU 70 HB3 -0.10 -0.06 0.07 -0.04 1.99 1.85 2nopA1 GLU 70 HG2 -0.01 0.06 -0.03 -0.04 2.34 2.32 2nopA1 GLU 70 HG3 -0.00 0.04 -0.00 -0.04 2.34 2.33 2nopA1 GLY 71 H 0.04 0.21 0.01 -0.55 8.43 8.15 2nopA1 GLY 71 HA2 -0.06 0.01 0.62 -0.51 4.01 4.07 2nopA1 GLY 71 HA3 -0.09 0.35 0.48 -0.51 4.01 4.24 2nopA1 ASN 72 H -0.01 0.69 0.29 -0.55 8.53 8.96 2nopA1 ASN 72 HA 0.03 0.21 0.78 -0.75 4.76 5.03 2nopA1 ASN 72 HB2 0.08 -0.20 0.27 -0.04 2.88 2.99 2nopA1 ASN 72 HB3 0.06 0.11 0.01 -0.04 2.79 2.92 2nopA1 ASN 72 HD21 0.14 0.01 0.00 -0.04 7.03 7.14 2nopA1 ASN 72 HD22 0.07 0.04 -0.04 -0.04 7.74 7.77 2nopA1 ASN 73 H -0.06 0.13 0.17 -0.55 8.53 8.22 2nopA1 ASN 73 HA -0.20 0.20 0.55 -0.75 4.76 4.56 2nopA1 ASN 73 HB2 -0.55 -0.01 0.16 -0.04 2.88 2.44 2nopA1 ASN 73 HB3 -1.03 -0.04 0.07 -0.04 2.79 1.75 2nopA1 ASN 73 HD21 -0.05 0.05 0.01 -0.04 7.03 7.00 2nopA1 ASN 73 HD22 -0.09 -0.02 0.04 -0.04 7.74 7.63 2nopA1 PHE 74 H 0.07 -0.05 -0.14 -0.55 8.34 7.67 2nopA1 PHE 74 HA -0.16 0.22 1.01 -0.75 4.62 4.93 2nopA1 PHE 74 HB2 0.22 0.00 0.01 -0.04 3.15 3.34 2nopA1 PHE 74 HB3 -0.03 0.05 0.03 -0.04 3.06 3.07 2nopA1 PHE 74 HD2 0.01 0.02 -0.00 -0.04 7.28 7.27 2nopA1 PHE 74 HE2 0.13 0.01 -0.02 -0.04 7.38 7.46 2nopA1 PHE 74 HZ 0.10 0.02 -0.02 -0.04 7.32 7.37 2nopA1 PHE 75 H 0.08 -0.03 0.07 -0.55 8.34 7.90 2nopA1 PHE 75 HA -0.39 0.30 0.87 -0.75 4.62 4.65 2nopA1 PHE 75 HB2 -0.07 -0.11 -0.01 -0.04 3.15 2.91 2nopA1 PHE 75 HB3 -0.16 0.05 -0.09 -0.04 3.06 2.83 2nopA1 PHE 75 HD2 0.02 -0.06 -0.10 -0.04 7.28 7.10 2nopA1 PHE 75 HE2 0.09 0.07 -0.01 -0.04 7.38 7.49 2nopA1 PHE 75 HZ 0.13 0.02 0.02 -0.04 7.32 7.45 2nopA1 GLY 76 H -0.24 0.69 0.19 -0.55 8.43 8.52 2nopA1 GLY 76 HA2 -0.29 0.11 0.21 -0.51 4.01 3.53 2nopA1 GLY 76 HA3 -0.23 0.04 0.17 -0.51 4.01 3.49 2nopA1 ASN 77 H -0.18 0.43 0.09 -0.55 8.53 8.32 2nopA1 ASN 77 HA -0.11 0.17 0.58 -0.75 4.76 4.64 2nopA1 ASN 77 HB2 -0.15 -0.19 0.17 -0.04 2.88 2.67 2nopA1 ASN 77 HB3 -0.16 0.33 -0.12 -0.04 2.79 2.80 2nopA1 ASN 77 HD21 -0.54 -0.20 0.07 -0.04 7.03 6.33 2nopA1 ASN 77 HD22 -0.25 0.95 0.08 -0.04 7.74 8.49 2nopA1 ILE 78 H -0.10 0.21 0.09 -0.55 8.25 7.89 2nopA1 ILE 78 HA -0.02 0.21 0.85 -0.75 4.18 4.47 2nopA1 ILE 78 HB -0.02 0.01 0.20 -0.04 1.89 2.04 2nopA1 ILE 78 HG12 -0.07 0.00 0.02 -0.04 1.49 1.40 2nopA1 ILE 78 HG13 -0.05 0.01 -0.05 -0.04 1.21 1.08 2nopA1 ILE 78 HG23 -0.06 0.02 -0.11 -0.04 0.93 0.73 2nopA1 ILE 78 HD13 -0.05 0.01 0.00 -0.04 0.88 0.80 2nopA1 ASN 79 H -0.18 0.12 -0.19 -0.55 8.53 7.74 2nopA1 ASN 79 HA -0.02 0.16 0.58 -0.75 4.76 4.73 2nopA1 ASN 79 HB2 -0.42 0.02 0.02 -0.04 2.88 2.46 2nopA1 ASN 79 HB3 -0.10 0.05 0.10 -0.04 2.79 2.80 2nopA1 ASN 79 HD21 -0.11 0.03 0.02 -0.04 7.03 6.92 2nopA1 ASN 79 HD22 -0.21 0.04 0.03 -0.04 7.74 7.55 2nopA1 TRP 80 H 0.07 0.04 -0.35 -0.55 7.97 7.19 2nopA1 TRP 80 HA 0.04 0.57 0.80 -0.75 4.62 5.28 2nopA1 TRP 80 HB2 0.07 -0.09 0.02 -0.04 3.23 3.19 2nopA1 TRP 80 HB3 0.12 -0.04 0.08 -0.04 3.23 3.34 2nopA1 TRP 80 HD1 0.06 0.43 -0.20 -0.04 7.22 7.46 2nopA1 TRP 80 HE1 0.07 0.03 -0.13 -0.04 10.20 10.13 2nopA1 TRP 80 HE3 0.03 -0.05 -0.21 -0.04 7.59 7.32 2nopA1 TRP 80 HZ2 0.08 -0.00 -0.04 -0.04 7.44 7.43 2nopA1 TRP 80 HZ3 0.00 0.13 -0.40 -0.04 7.13 6.82 2nopA1 TRP 80 HH2 0.09 0.06 -0.05 -0.04 7.19 7.25 2nopA1 LEU 81 H 0.14 0.24 -0.31 -0.55 8.37 7.89 2nopA1 LEU 81 HA 0.11 0.23 0.64 -0.75 4.35 4.57 2nopA1 LEU 81 HB2 0.07 0.04 0.15 -0.04 1.64 1.87 2nopA1 LEU 81 HB3 0.07 -0.01 0.04 -0.04 1.64 1.70 2nopA1 LEU 81 HG 0.10 0.10 0.12 -0.04 1.64 1.92 2nopA1 LEU 81 HD13 0.08 -0.02 0.09 -0.04 0.93 1.04 2nopA1 LEU 81 HD23 0.03 0.01 0.06 -0.04 0.89 0.94 2nopA1 MET 82 H 0.05 0.55 0.44 -0.55 8.47 8.96 2nopA1 MET 82 HA 0.01 0.07 0.27 -0.75 4.52 4.12 2nopA1 MET 82 HB2 0.04 0.10 -0.16 -0.04 2.15 2.10 2nopA1 MET 82 HB3 0.03 -0.05 0.22 -0.04 2.03 2.19 2nopA1 MET 82 HG2 0.04 0.00 0.01 -0.04 2.63 2.64 2nopA1 MET 82 HG3 0.03 -0.03 0.01 -0.04 2.56 2.53 2nopA1 MET 82 HE3 0.02 -0.01 0.00 -0.04 2.10 2.07 2nopA1 LEU 83 H 0.05 0.46 -0.36 -0.55 8.37 7.97 2nopA1 LEU 83 HA -0.02 0.05 0.17 -0.75 4.35 3.80 2nopA1 LEU 83 HB2 -0.12 0.12 0.04 -0.04 1.64 1.64 2nopA1 LEU 83 HB3 -0.31 -0.08 0.11 -0.04 1.64 1.32 2nopA1 LEU 83 HG -0.16 -0.00 -0.31 -0.04 1.64 1.12 2nopA1 LEU 83 HD13 -0.62 -0.03 -0.05 -0.04 0.93 0.20 2nopA1 LEU 83 HD23 -0.25 0.03 0.02 -0.04 0.89 0.64 2nopA1 LYS 84 H 0.09 0.42 -0.69 -0.55 8.42 7.69 2nopA1 LYS 84 HA 0.07 -0.02 0.37 -0.75 4.32 3.99 2nopA1 LYS 84 HB2 0.07 0.09 0.06 -0.04 1.87 2.05 2nopA1 LYS 84 HB3 0.12 -0.01 0.01 -0.04 1.79 1.87 2nopA1 LYS 84 HG2 0.10 0.02 -0.14 -0.04 1.46 1.40 2nopA1 LYS 84 HG3 0.07 -0.07 0.05 -0.04 1.46 1.46 2nopA1 LYS 84 HD2 0.06 0.03 0.01 -0.04 1.69 1.75 2nopA1 LYS 84 HD3 0.07 0.01 -0.02 -0.04 1.68 1.69 2nopA1 LYS 84 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.98 2nopA1 LYS 84 HE3 0.05 -0.02 0.01 -0.04 2.99 2.98 2nopA1 ASN 85 H 0.09 0.09 0.12 -0.55 8.53 8.28 2nopA1 ASN 85 HA 0.11 -0.05 0.30 -0.75 4.76 4.36 2nopA1 ASN 85 HB2 0.39 0.42 0.10 -0.04 2.88 3.75 2nopA1 ASN 85 HB3 0.25 -0.09 0.16 -0.04 2.79 3.08 2nopA1 ASN 85 HD21 0.09 -0.08 -0.02 -0.04 7.03 6.98 2nopA1 ASN 85 HD22 0.16 0.37 0.04 -0.04 7.74 8.26 2nopA1 ILE 86 H 0.02 0.47 -0.48 -0.55 8.25 7.71 2nopA1 ILE 86 HA -0.10 0.09 0.78 -0.75 4.18 4.19 2nopA1 ILE 86 HB -0.13 0.16 0.08 -0.04 1.89 1.96 2nopA1 ILE 86 HG12 -1.19 -0.02 -0.12 -0.04 1.49 0.12 2nopA1 ILE 86 HG13 -0.71 0.12 -0.28 -0.04 1.21 0.30 2nopA1 ILE 86 HG23 -0.11 -0.01 -0.17 -0.04 0.93 0.59 2nopA1 ILE 86 HD13 -0.74 -0.03 -0.10 -0.04 0.88 -0.03 2nopA1 GLU 87 H 0.02 0.18 0.07 -0.55 8.60 8.32 2nopA1 GLU 87 HA 0.00 0.09 0.45 -0.75 4.29 4.08 2nopA1 GLU 87 HB2 0.02 -0.00 0.09 -0.04 2.09 2.16 2nopA1 GLU 87 HB3 -0.01 -0.11 0.02 -0.04 1.99 1.86 2nopA1 GLU 87 HG2 0.04 0.09 -0.01 -0.04 2.34 2.41 2nopA1 GLU 87 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 2nopA1 LEU 88 H -0.10 0.17 0.18 -0.55 8.37 8.07 2nopA1 LEU 88 HA -0.49 0.11 0.39 -0.75 4.35 3.61 2nopA1 LEU 88 HB2 -0.25 0.05 0.17 -0.04 1.64 1.57 2nopA1 LEU 88 HB3 -0.21 -0.03 0.10 -0.04 1.64 1.46 2nopA1 LEU 88 HG -0.38 -0.01 -0.06 -0.04 1.64 1.14 2nopA1 LEU 88 HD13 -0.76 0.00 0.08 -0.04 0.93 0.21 2nopA1 LEU 88 HD23 -0.22 0.01 0.02 -0.04 0.89 0.65 2nopA1 THR 89 H -0.08 0.03 -0.30 -0.55 8.28 7.38 2nopA1 THR 89 HA -0.16 0.16 0.65 -0.75 4.39 4.29 2nopA1 THR 89 HB 0.11 0.03 0.12 -0.04 4.32 4.54 2nopA1 THR 89 HG23 -0.11 -0.01 -0.04 -0.04 1.22 1.02 2nopA1 ALA 90 H 0.03 0.55 -0.45 -0.55 8.40 7.98 2nopA1 ALA 90 HA 0.06 0.06 0.44 -0.75 4.34 4.14 2nopA1 ALA 90 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2nopA1 VAL 91 H 0.03 0.20 0.18 -0.55 8.24 8.10 2nopA1 VAL 91 HA -0.02 0.11 0.80 -0.75 4.13 4.26 2nopA1 VAL 91 HB -0.03 0.02 -0.08 -0.04 2.12 1.98 2nopA1 VAL 91 HG13 -0.11 -0.01 -0.64 -0.04 0.97 0.17 2nopA1 VAL 91 HG23 -0.10 0.01 -0.23 -0.04 0.95 0.58 2nopA1 MET 92 H -0.07 0.77 0.06 -0.55 8.47 8.68 2nopA1 MET 92 HA -0.08 0.15 0.76 -0.75 4.52 4.59 2nopA1 MET 92 HB2 -0.14 -0.01 -0.08 -0.04 2.15 1.88 2nopA1 MET 92 HB3 -0.17 -0.05 0.05 -0.04 2.03 1.82 2nopA1 MET 92 HG2 -1.17 -0.00 -0.03 -0.04 2.63 1.39 2nopA1 MET 92 HG3 -0.46 0.00 -0.14 -0.04 2.56 1.92 2nopA1 MET 92 HE3 0.08 0.00 -0.03 -0.04 2.10 2.11 2nopA1 GLY 93 H -0.06 0.19 0.04 -0.55 8.43 8.05 2nopA1 GLY 93 HA2 -0.05 0.06 0.35 -0.51 4.01 3.86 2nopA1 GLY 93 HA3 -0.07 0.08 0.52 -0.51 4.01 4.03 2nopA1 SER 94 H -0.07 0.23 0.25 -0.55 8.46 8.33 2nopA1 SER 94 HA -0.08 0.29 0.86 -0.75 4.49 4.80 2nopA1 SER 94 HB2 -0.06 -0.10 0.26 -0.04 3.95 4.00 2nopA1 SER 94 HB3 -0.05 0.04 0.00 -0.04 3.93 3.88 2nopA1 ILE 95 H -0.10 0.52 0.03 -0.55 8.25 8.15 2nopA1 ILE 95 HA -0.18 0.07 0.92 -0.75 4.18 4.24 2nopA1 ILE 95 HB -0.03 -0.06 0.08 -0.04 1.89 1.84 2nopA1 ILE 95 HG12 -0.06 0.06 0.11 -0.04 1.49 1.56 2nopA1 ILE 95 HG13 -0.02 0.02 -0.23 -0.04 1.21 0.95 2nopA1 ILE 95 HG23 -0.05 -0.01 -0.28 -0.04 0.93 0.54 2nopA1 ILE 95 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.70 2nopA1 TYR 96 H -0.09 0.07 0.14 -0.55 8.29 7.86 2nopA1 TYR 96 HA -0.02 0.30 0.55 -0.75 4.56 4.64 2nopA1 TYR 96 HB2 -0.00 -0.10 0.16 -0.04 3.06 3.07 2nopA1 TYR 96 HB3 -0.01 0.07 0.12 -0.04 2.98 3.12 2nopA1 TYR 96 HD2 -0.03 0.09 -0.08 -0.04 7.15 7.09 2nopA1 TYR 96 HE2 -0.03 0.05 -0.00 -0.04 6.85 6.82 2nopA1 GLN 97 H 0.13 0.90 0.23 -0.55 8.47 9.17 2nopA1 GLN 97 HA 0.02 0.05 0.34 -0.75 4.36 4.02 2nopA1 GLN 97 HB2 -0.04 0.03 -0.26 -0.04 2.15 1.84 2nopA1 GLN 97 HB3 -0.02 0.05 -0.05 -0.04 2.02 1.97 2nopA1 GLN 97 HG2 -0.25 -0.02 -0.17 -0.04 2.40 1.91 2nopA1 GLN 97 HG3 -0.06 -0.02 -0.03 -0.04 2.39 2.24 2nopA1 GLN 97 HE21 -1.31 0.04 -0.09 -0.04 6.97 5.57 2nopA1 GLN 97 HE22 -0.30 -0.01 -0.11 -0.04 7.69 7.24 2nopA1 TYR 98 H 0.27 0.21 -0.19 -0.55 8.29 8.03 2nopA1 TYR 98 HA -0.15 0.09 0.36 -0.75 4.56 4.11 2nopA1 TYR 98 HB2 -0.05 0.01 0.07 -0.04 3.06 3.05 2nopA1 TYR 98 HB3 -0.06 0.01 -0.06 -0.04 2.98 2.83 2nopA1 TYR 98 HD2 -0.09 -0.04 -0.03 -0.04 7.15 6.94 2nopA1 TYR 98 HE2 -0.09 0.09 -0.08 -0.04 6.85 6.73 2nopA1 ILE 99 H 0.14 0.26 -0.36 -0.55 8.25 7.74 2nopA1 ILE 99 HA 0.06 0.05 0.46 -0.75 4.18 4.00 2nopA1 ILE 99 HB 0.06 0.14 0.05 -0.04 1.89 2.09 2nopA1 ILE 99 HG12 0.08 0.02 0.01 -0.04 1.49 1.56 2nopA1 ILE 99 HG13 0.14 -0.07 0.04 -0.04 1.21 1.29 2nopA1 ILE 99 HG23 0.01 0.00 -0.15 -0.04 0.93 0.75 2nopA1 ILE 99 HD13 0.10 0.00 0.10 -0.04 0.88 1.04 2nopA1 HIS 100 H 0.10 0.31 -0.16 -0.55 8.41 8.12 2nopA1 HIS 100 HA -0.02 0.02 0.39 -0.75 4.63 4.27 2nopA1 HIS 100 HB2 -0.05 0.00 0.07 -0.04 3.26 3.24 2nopA1 HIS 100 HB3 -0.06 0.16 0.15 -0.04 3.20 3.41 2nopA1 HIS 100 HD2 -0.14 -0.00 0.00 -0.04 6.97 6.79 2nopA1 HIS 100 HE1 -0.48 0.07 -0.06 -0.04 7.75 7.24 2nopA1 VAL 101 H -0.16 0.52 -0.22 -0.55 8.24 7.84 2nopA1 VAL 101 HA -0.47 0.02 0.32 -0.75 4.13 3.24 2nopA1 VAL 101 HB -0.36 0.17 0.16 -0.04 2.12 2.04 2nopA1 VAL 101 HG13 -0.25 -0.02 -0.15 -0.04 0.97 0.52 2nopA1 VAL 101 HG23 -1.26 0.04 -0.06 -0.04 0.95 -0.38 2nopA1 ALA 102 H -0.04 0.48 -0.13 -0.55 8.40 8.16 2nopA1 ALA 102 HA -0.00 0.00 0.37 -0.75 4.34 3.96 2nopA1 ALA 102 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 2nopA1 PHE 103 H 0.09 0.73 -0.06 -0.55 8.34 8.54 2nopA1 PHE 103 HA -0.06 -0.02 0.41 -0.75 4.62 4.19 2nopA1 PHE 103 HB2 -0.10 0.02 0.07 -0.04 3.15 3.11 2nopA1 PHE 103 HB3 -0.22 0.04 0.11 -0.04 3.06 2.96 2nopA1 PHE 103 HD2 -0.24 -0.02 -0.11 -0.04 7.28 6.87 2nopA1 PHE 103 HE2 -0.31 0.05 -0.19 -0.04 7.38 6.89 2nopA1 PHE 103 HZ -0.04 0.10 -0.26 -0.04 7.32 7.08 2nopA1 GLN 104 H -0.12 0.66 -0.08 -0.55 8.47 8.38 2nopA1 GLN 104 HA -0.39 0.02 0.40 -0.75 4.36 3.63 2nopA1 GLN 104 HB2 0.26 0.11 0.11 -0.04 2.15 2.59 2nopA1 GLN 104 HB3 0.43 -0.07 -0.01 -0.04 2.02 2.33 2nopA1 GLN 104 HG2 -0.76 0.11 0.09 -0.04 2.40 1.80 2nopA1 GLN 104 HG3 -1.45 -0.02 -0.03 -0.04 2.39 0.85 2nopA1 GLN 104 HE21 -0.54 0.04 -0.02 -0.04 6.97 6.40 2nopA1 GLN 104 HE22 -0.49 -0.02 -0.02 -0.04 7.69 7.12 2nopA1 GLY 105 H -0.18 0.59 -0.23 -0.55 8.43 8.06 2nopA1 GLY 105 HA2 -2.25 -0.04 0.38 -0.51 4.01 1.60 2nopA1 GLY 105 HA3 -0.81 0.08 0.28 -0.51 4.01 3.05 2nopA1 SER 106 H -0.25 0.54 -0.25 -0.55 8.46 7.95 2nopA1 SER 106 HA -0.15 -0.03 0.41 -0.75 4.49 3.97 2nopA1 SER 106 HB2 -0.09 -0.11 -0.02 -0.04 3.95 3.69 2nopA1 SER 106 HB3 -0.08 0.05 0.12 -0.04 3.93 3.99 2nopA1 PHE 107 H -0.06 0.42 -0.29 -0.55 8.34 7.86 2nopA1 PHE 107 HA -0.15 0.02 0.46 -0.75 4.62 4.20 2nopA1 PHE 107 HB2 -0.22 0.22 0.13 -0.04 3.15 3.24 2nopA1 PHE 107 HB3 0.11 -0.05 -0.06 -0.04 3.06 3.01 2nopA1 PHE 107 HD2 -0.45 0.05 0.00 -0.04 7.28 6.84 2nopA1 PHE 107 HE2 -1.41 0.15 0.01 -0.04 7.38 6.09 2nopA1 PHE 107 HZ -0.85 0.32 0.12 -0.04 7.32 6.87 2nopA1 ALA 108 H -0.47 0.40 -0.16 -0.55 8.40 7.62 2nopA1 ALA 108 HA -1.26 0.03 0.44 -0.75 4.34 2.80 2nopA1 ALA 108 HB3 -0.80 0.04 0.07 -0.04 1.41 0.68 2nopA1 CYS 109 H -0.30 0.47 -0.26 -0.55 8.50 7.87 2nopA1 CYS 109 HA -0.07 0.00 0.40 -0.75 4.58 4.15 2nopA1 CYS 109 HB2 -0.05 0.18 0.16 -0.04 2.97 3.22 2nopA1 CYS 109 HB3 0.25 -0.06 0.00 -0.04 2.97 3.12 2nopA1 ILE 110 H -0.11 0.53 -0.10 -0.55 8.25 8.02 2nopA1 ILE 110 HA -0.05 -0.01 0.44 -0.75 4.18 3.80 2nopA1 ILE 110 HB -0.18 0.06 0.05 -0.04 1.89 1.79 2nopA1 ILE 110 HG12 -0.43 0.02 -0.07 -0.04 1.49 0.97 2nopA1 ILE 110 HG13 -0.21 -0.02 -0.16 -0.04 1.21 0.77 2nopA1 ILE 110 HG23 -0.18 0.05 0.06 -0.04 0.93 0.82 2nopA1 ILE 110 HD13 -0.16 -0.04 -0.15 -0.04 0.88 0.50 2nopA1 THR 111 H -0.04 0.53 -0.25 -0.55 8.28 7.97 2nopA1 THR 111 HA 0.09 -0.00 0.35 -0.75 4.39 4.08 2nopA1 THR 111 HB 0.09 0.08 0.15 -0.04 4.32 4.59 2nopA1 THR 111 HG23 0.54 0.03 0.06 -0.04 1.22 1.81 2nopA1 VAL 112 H 0.03 0.53 -0.17 -0.55 8.24 8.08 2nopA1 VAL 112 HA 0.07 0.01 0.45 -0.75 4.13 3.90 2nopA1 VAL 112 HB 0.05 0.14 0.13 -0.04 2.12 2.40 2nopA1 VAL 112 HG13 0.09 -0.02 -0.13 -0.04 0.97 0.88 2nopA1 VAL 112 HG23 0.20 0.01 0.03 -0.04 0.95 1.15 2nopA1 GLY 113 H 0.04 0.61 -0.15 -0.55 8.43 8.39 2nopA1 GLY 113 HA2 0.06 -0.04 0.39 -0.51 4.01 3.91 2nopA1 GLY 113 HA3 0.04 0.06 0.30 -0.51 4.01 3.91 2nopA1 LEU 114 H 0.03 0.59 -0.26 -0.55 8.37 8.19 2nopA1 LEU 114 HA 0.16 -0.03 0.35 -0.75 4.35 4.08 2nopA1 LEU 114 HB2 0.04 0.27 0.12 -0.04 1.64 2.04 2nopA1 LEU 114 HB3 0.01 -0.08 -0.08 -0.04 1.64 1.45 2nopA1 LEU 114 HG -0.07 0.22 0.01 -0.04 1.64 1.76 2nopA1 LEU 114 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 2nopA1 LEU 114 HD23 -0.25 -0.03 -0.04 -0.04 0.89 0.53 2nopA1 ILE 115 H 0.05 0.35 -0.25 -0.55 8.25 7.85 2nopA1 ILE 115 HA 0.28 0.05 0.49 -0.75 4.18 4.25 2nopA1 ILE 115 HB -0.05 0.07 0.11 -0.04 1.89 1.98 2nopA1 ILE 115 HG12 -0.26 0.05 0.03 -0.04 1.49 1.28 2nopA1 ILE 115 HG13 -0.08 0.11 0.08 -0.04 1.21 1.28 2nopA1 ILE 115 HG23 -0.18 -0.02 -0.19 -0.04 0.93 0.50 2nopA1 ILE 115 HD13 -0.89 -0.02 -0.04 -0.04 0.88 -0.11 2nopA1 VAL 116 H 0.02 0.70 0.04 -0.55 8.24 8.46 2nopA1 VAL 116 HA -0.04 0.01 0.36 -0.75 4.13 3.71 2nopA1 VAL 116 HB 0.01 0.04 0.03 -0.04 2.12 2.17 2nopA1 VAL 116 HG13 -0.06 0.01 -0.27 -0.04 0.97 0.61 2nopA1 VAL 116 HG23 0.06 0.03 -0.02 -0.04 0.95 0.98 2nopA1 GLY 117 H -0.05 0.65 -0.15 -0.55 8.43 8.33 2nopA1 GLY 117 HA2 -0.18 -0.01 0.33 -0.51 4.01 3.64 2nopA1 GLY 117 HA3 -0.28 0.09 0.25 -0.51 4.01 3.56 2nopA1 ALA 118 H -0.50 0.32 -0.38 -0.55 8.40 7.29 2nopA1 ALA 118 HA -0.68 0.03 0.49 -0.75 4.34 3.43 2nopA1 ALA 118 HB3 -0.20 0.01 -0.01 -0.04 1.41 1.17 2nopA1 LEU 119 H -0.10 0.47 -0.07 -0.55 8.37 8.13 2nopA1 LEU 119 HA -0.07 0.14 0.76 -0.75 4.35 4.43 2nopA1 LEU 119 HB2 -0.08 0.08 0.03 -0.04 1.64 1.63 2nopA1 LEU 119 HB3 -0.11 -0.04 0.03 -0.04 1.64 1.48 2nopA1 LEU 119 HG 0.08 -0.02 -0.04 -0.04 1.64 1.62 2nopA1 LEU 119 HD13 -0.21 0.01 -0.01 -0.04 0.93 0.67 2nopA1 LEU 119 HD23 -0.05 0.03 -0.13 -0.04 0.89 0.70 2nopA1 ALA 120 H -0.15 0.53 -0.17 -0.55 8.40 8.06 2nopA1 ALA 120 HA -0.12 0.02 0.32 -0.75 4.34 3.80 2nopA1 ALA 120 HB3 -0.13 0.02 0.04 -0.04 1.41 1.30 2nopA1 GLU 121 H -0.10 0.18 -0.31 -0.55 8.60 7.82 2nopA1 GLU 121 HA -0.06 -0.00 0.38 -0.75 4.29 3.86 2nopA1 GLU 121 HB2 -0.06 0.09 0.08 -0.04 2.09 2.15 2nopA1 GLU 121 HB3 -0.05 0.02 -0.07 -0.04 1.99 1.84 2nopA1 GLU 121 HG2 -0.05 -0.05 0.07 -0.04 2.34 2.26 2nopA1 GLU 121 HG3 -0.06 0.05 0.06 -0.04 2.34 2.35 2nopA1 ARG 122 H -0.07 0.31 -0.20 -0.55 8.46 7.95 2nopA1 ARG 122 HA -0.05 0.15 0.91 -0.75 4.34 4.60 2nopA1 ARG 122 HB2 -0.08 0.07 -0.04 -0.04 1.90 1.81 2nopA1 ARG 122 HB3 -0.06 -0.02 0.12 -0.04 1.80 1.79 2nopA1 ARG 122 HG2 -0.05 -0.09 -0.06 -0.04 1.67 1.44 2nopA1 ARG 122 HG3 -0.06 0.04 0.08 -0.04 1.67 1.69 2nopA1 ARG 122 HD2 -0.07 0.11 -0.00 -0.04 3.22 3.21 2nopA1 ARG 122 HD3 -0.05 -0.01 0.03 -0.04 3.22 3.15 2nopA1 ILE 123 H -0.07 0.33 -0.07 -0.55 8.25 7.89 2nopA1 ILE 123 HA -0.04 0.24 1.05 -0.75 4.18 4.68 2nopA1 ILE 123 HB -0.07 0.01 -0.10 -0.04 1.89 1.69 2nopA1 ILE 123 HG12 0.02 0.11 -0.11 -0.04 1.49 1.46 2nopA1 ILE 123 HG13 -0.00 0.10 0.04 -0.04 1.21 1.31 2nopA1 ILE 123 HG23 -0.07 0.03 -0.21 -0.04 0.93 0.63 2nopA1 ILE 123 HD13 0.04 -0.03 -0.19 -0.04 0.88 0.66 2nopA1 ARG 124 H 0.01 0.65 0.19 -0.55 8.46 8.76 2nopA1 ARG 124 HA 0.04 0.02 0.48 -0.75 4.34 4.12 2nopA1 ARG 124 HB2 0.03 0.24 -0.12 -0.04 1.90 2.00 2nopA1 ARG 124 HB3 0.05 -0.02 0.08 -0.04 1.80 1.87 2nopA1 ARG 124 HG2 0.10 -0.31 -0.02 -0.04 1.67 1.40 2nopA1 ARG 124 HG3 0.05 0.02 0.08 -0.04 1.67 1.78 2nopA1 ARG 124 HD2 0.05 -0.05 -0.08 -0.04 3.22 3.10 2nopA1 ARG 124 HD3 0.05 -0.08 0.01 -0.04 3.22 3.15 2nopA1 PHE 125 H 0.19 0.17 0.19 -0.55 8.34 8.33 2nopA1 PHE 125 HA 0.03 0.12 0.36 -0.75 4.62 4.37 2nopA1 PHE 125 HB2 0.02 0.05 0.19 -0.04 3.15 3.37 2nopA1 PHE 125 HB3 0.02 -0.02 0.10 -0.04 3.06 3.12 2nopA1 PHE 125 HD2 0.03 -0.02 -0.06 -0.04 7.28 7.19 2nopA1 PHE 125 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 2nopA1 PHE 125 HZ 0.04 0.03 -0.13 -0.04 7.32 7.21 2nopA1 SER 126 H 0.19 0.16 -0.05 -0.55 8.46 8.21 2nopA1 SER 126 HA 0.16 0.04 0.41 -0.75 4.49 4.35 2nopA1 SER 126 HB2 0.07 0.04 0.02 -0.04 3.95 4.04 2nopA1 SER 126 HB3 0.06 0.01 0.09 -0.04 3.93 4.05 2nopA1 ALA 127 H 0.11 0.18 -0.44 -0.55 8.40 7.69 2nopA1 ALA 127 HA 0.10 0.02 0.45 -0.75 4.34 4.15 2nopA1 ALA 127 HB3 0.07 0.11 0.03 -0.04 1.41 1.57 2nopA1 VAL 128 H 0.10 0.49 -0.18 -0.55 8.24 8.11 2nopA1 VAL 128 HA 0.14 0.06 0.46 -0.75 4.13 4.03 2nopA1 VAL 128 HB -0.01 0.08 -0.03 -0.04 2.12 2.13 2nopA1 VAL 128 HG13 -0.05 0.06 0.03 -0.04 0.97 0.97 2nopA1 VAL 128 HG23 0.04 -0.02 -0.06 -0.04 0.95 0.87 2nopA1 LEU 129 H 0.18 0.42 -0.16 -0.55 8.37 8.26 2nopA1 LEU 129 HA 0.15 0.01 0.37 -0.75 4.35 4.12 2nopA1 LEU 129 HB2 0.14 0.13 0.13 -0.04 1.64 2.00 2nopA1 LEU 129 HB3 0.12 -0.03 0.01 -0.04 1.64 1.70 2nopA1 LEU 129 HG 0.36 0.16 0.04 -0.04 1.64 2.16 2nopA1 LEU 129 HD13 0.11 -0.02 -0.06 -0.04 0.93 0.93 2nopA1 LEU 129 HD23 0.24 -0.02 -0.07 -0.04 0.89 1.01 2nopA1 ILE 130 H 0.12 0.45 -0.22 -0.55 8.25 8.05 2nopA1 ILE 130 HA 0.08 0.01 0.39 -0.75 4.18 3.90 2nopA1 ILE 130 HB 0.10 0.10 0.16 -0.04 1.89 2.21 2nopA1 ILE 130 HG12 0.06 -0.05 0.01 -0.04 1.49 1.47 2nopA1 ILE 130 HG13 0.08 0.10 0.09 -0.04 1.21 1.44 2nopA1 ILE 130 HG23 0.06 0.00 -0.16 -0.04 0.93 0.79 2nopA1 ILE 130 HD13 0.06 -0.01 -0.05 -0.04 0.88 0.84 2nopA1 PHE 131 H 0.21 0.54 -0.20 -0.55 8.34 8.34 2nopA1 PHE 131 HA -0.04 -0.01 0.32 -0.75 4.62 4.14 2nopA1 PHE 131 HB2 -0.13 0.04 -0.02 -0.04 3.15 3.00 2nopA1 PHE 131 HB3 -0.04 0.09 0.13 -0.04 3.06 3.20 2nopA1 PHE 131 HD2 -0.42 -0.02 -0.14 -0.04 7.28 6.66 2nopA1 PHE 131 HE2 -0.56 -0.01 -0.00 -0.04 7.38 6.76 2nopA1 PHE 131 HZ -0.94 -0.01 -0.03 -0.04 7.32 6.30 2nopA1 VAL 132 H 0.17 0.69 -0.17 -0.55 8.24 8.38 2nopA1 VAL 132 HA -0.03 -0.03 0.39 -0.75 4.13 3.71 2nopA1 VAL 132 HB 0.12 0.11 0.15 -0.04 2.12 2.45 2nopA1 VAL 132 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.91 2nopA1 VAL 132 HG23 0.17 0.03 0.02 -0.04 0.95 1.13 2nopA1 VAL 133 H 0.07 0.55 -0.16 -0.55 8.24 8.15 2nopA1 VAL 133 HA 0.11 -0.03 0.35 -0.75 4.13 3.80 2nopA1 VAL 133 HB 0.06 0.13 0.17 -0.04 2.12 2.45 2nopA1 VAL 133 HG13 0.10 -0.02 -0.10 -0.04 0.97 0.91 2nopA1 VAL 133 HG23 0.09 0.05 0.05 -0.04 0.95 1.10 2nopA1 VAL 134 H -0.00 0.59 -0.06 -0.55 8.24 8.21 2nopA1 VAL 134 HA 0.02 0.01 0.37 -0.75 4.13 3.78 2nopA1 VAL 134 HB -0.07 0.06 0.17 -0.04 2.12 2.23 2nopA1 VAL 134 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 2nopA1 VAL 134 HG23 0.02 0.05 0.03 -0.04 0.95 1.01 2nopA1 TRP 135 H -0.19 0.77 -0.01 -0.55 7.97 7.99 2nopA1 TRP 135 HA -0.13 0.02 0.42 -0.75 4.62 4.17 2nopA1 TRP 135 HB2 -1.14 0.03 0.06 -0.04 3.23 2.14 2nopA1 TRP 135 HB3 -0.75 0.06 0.06 -0.04 3.23 2.55 2nopA1 TRP 135 HD1 0.01 -0.02 -0.11 -0.04 7.22 7.06 2nopA1 TRP 135 HE1 0.15 0.07 0.06 -0.04 10.20 10.44 2nopA1 TRP 135 HE3 -0.03 0.06 -0.23 -0.04 7.59 7.34 2nopA1 TRP 135 HZ2 0.14 0.12 -0.29 -0.04 7.44 7.37 2nopA1 TRP 135 HZ3 0.10 0.00 -0.12 -0.04 7.13 7.08 2nopA1 TRP 135 HH2 0.20 0.05 -0.16 -0.04 7.19 7.24 2nopA1 LEU 136 H 0.14 0.82 -0.02 -0.55 8.37 8.76 2nopA1 LEU 136 HA 0.06 -0.05 0.53 -0.75 4.35 4.14 2nopA1 LEU 136 HB2 0.19 0.02 0.13 -0.04 1.64 1.93 2nopA1 LEU 136 HB3 0.15 0.10 0.14 -0.04 1.64 1.99 2nopA1 LEU 136 HG 0.23 -0.03 -0.18 -0.04 1.64 1.63 2nopA1 LEU 136 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 2nopA1 LEU 136 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 2nopA1 THR 137 H 0.12 0.52 -0.12 -0.55 8.28 8.25 2nopA1 THR 137 HA 0.25 -0.02 0.37 -0.75 4.39 4.24 2nopA1 THR 137 HB 0.10 0.10 0.13 -0.04 4.32 4.61 2nopA1 THR 137 HG23 0.06 -0.03 -0.09 -0.04 1.22 1.13 2nopA1 LEU 138 H 0.03 0.56 -0.06 -0.55 8.37 8.36 2nopA1 LEU 138 HA 0.28 0.18 0.88 -0.75 4.35 4.94 2nopA1 LEU 138 HB2 0.04 0.09 0.06 -0.04 1.64 1.79 2nopA1 LEU 138 HB3 0.12 -0.05 0.11 -0.04 1.64 1.78 2nopA1 LEU 138 HG 0.06 0.01 -0.03 -0.04 1.64 1.63 2nopA1 LEU 138 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.87 2nopA1 LEU 138 HD23 0.12 0.02 -0.10 -0.04 0.89 0.88 2nopA1 SER 139 H -0.27 0.36 -0.14 -0.55 8.46 7.87 2nopA1 SER 139 HA 0.09 0.20 1.02 -0.75 4.49 5.04 2nopA1 SER 139 HB2 -0.41 -0.05 -0.01 -0.04 3.95 3.43 2nopA1 SER 139 HB3 -2.02 0.09 0.17 -0.04 3.93 2.13 2nopA1 TYR 140 H -0.79 0.43 0.26 -0.55 8.29 7.64 2nopA1 TYR 140 HA -0.44 0.04 0.45 -0.75 4.56 3.86 2nopA1 TYR 140 HB2 -0.48 -0.02 0.14 -0.04 3.06 2.67 2nopA1 TYR 140 HB3 -0.13 0.07 0.24 -0.04 2.98 3.12 2nopA1 TYR 140 HD2 0.14 0.05 -0.12 -0.04 7.15 7.18 2nopA1 TYR 140 HE2 0.16 0.02 -0.14 -0.04 6.85 6.85 2nopA1 ILE 141 H 0.04 0.60 -0.01 -0.55 8.25 8.33 2nopA1 ILE 141 HA 0.10 -0.04 0.41 -0.75 4.18 3.89 2nopA1 ILE 141 HB 0.14 0.28 0.14 -0.04 1.89 2.41 2nopA1 ILE 141 HG12 0.30 -0.01 0.01 -0.04 1.49 1.75 2nopA1 ILE 141 HG13 0.42 -0.03 -0.00 -0.04 1.21 1.57 2nopA1 ILE 141 HG23 0.07 -0.02 -0.26 -0.04 0.93 0.68 2nopA1 ILE 141 HD13 0.28 -0.04 -0.05 -0.04 0.88 1.02 2nopA1 PRO 142 HA -0.64 0.30 0.61 -0.51 4.44 4.20 2nopA1 PRO 142 HB2 -0.93 -0.02 -0.03 -0.04 2.28 1.25 2nopA1 PRO 142 HB3 -0.88 0.03 0.09 -0.04 2.02 1.22 2nopA1 PRO 142 HG2 0.17 0.35 -0.15 -0.04 2.03 2.36 2nopA1 PRO 142 HG3 -0.74 0.01 0.02 -0.04 2.03 1.28 2nopA1 PRO 142 HD2 -0.20 -0.04 -0.75 -0.04 3.68 2.65 2nopA1 PRO 142 HD3 -0.02 0.33 -0.09 -0.04 3.65 3.83 2nopA1 ILE 143 H -0.62 0.59 -0.20 -0.55 8.25 7.47 2nopA1 ILE 143 HA -0.65 -0.03 0.48 -0.75 4.18 3.22 2nopA1 ILE 143 HB -0.54 0.19 0.14 -0.04 1.89 1.63 2nopA1 ILE 143 HG12 -0.69 -0.09 -0.00 -0.04 1.49 0.66 2nopA1 ILE 143 HG13 -1.02 0.09 0.05 -0.04 1.21 0.29 2nopA1 ILE 143 HG23 -0.41 -0.04 -0.14 -0.04 0.93 0.30 2nopA1 ILE 143 HD13 -0.20 -0.03 -0.03 -0.04 0.88 0.58 2nopA1 ALA 144 H -0.56 0.70 -0.08 -0.55 8.40 7.91 2nopA1 ALA 144 HA -0.58 -0.10 0.40 -0.75 4.34 3.32 2nopA1 ALA 144 HB3 -0.27 0.04 0.08 -0.04 1.41 1.21 2nopA1 HIS 145 H -0.30 0.60 -0.10 -0.55 8.41 8.06 2nopA1 HIS 145 HA -0.39 0.15 0.49 -0.75 4.63 4.12 2nopA1 HIS 145 HB2 -0.33 0.05 0.23 -0.04 3.26 3.18 2nopA1 HIS 145 HB3 -0.39 0.18 0.13 -0.04 3.20 3.09 2nopA1 HIS 145 HD2 -0.24 -0.10 -0.82 -0.04 6.97 5.77 2nopA1 HIS 145 HE1 -0.10 0.02 -0.09 -0.04 7.75 7.53 2nopA1 MET 146 H -0.36 0.68 -0.08 -0.55 8.47 8.16 2nopA1 MET 146 HA -0.33 -0.04 0.50 -0.75 4.52 3.90 2nopA1 MET 146 HB2 -0.43 0.13 0.20 -0.04 2.15 2.01 2nopA1 MET 146 HB3 -0.30 -0.30 0.06 -0.04 2.03 1.45 2nopA1 MET 146 HG2 -0.35 0.21 0.31 -0.04 2.63 2.76 2nopA1 MET 146 HG3 -0.44 0.36 0.18 -0.04 2.56 2.62 2nopA1 MET 146 HE3 -1.09 0.00 -0.12 -0.04 2.10 0.85 2nopA1 VAL 147 H -0.41 0.51 -0.23 -0.55 8.24 7.56 2nopA1 VAL 147 HA -0.23 0.01 0.77 -0.75 4.13 3.93 2nopA1 VAL 147 HB -0.85 0.09 0.13 -0.04 2.12 1.45 2nopA1 VAL 147 HG13 -0.62 -0.03 -0.13 -0.04 0.97 0.16 2nopA1 VAL 147 HG23 -0.37 -0.02 -0.04 -0.04 0.95 0.47 2nopA1 TRP 148 H -0.17 0.77 0.19 -0.55 7.97 8.21 2nopA1 TRP 148 HA -0.00 0.20 1.00 -0.75 4.62 5.06 2nopA1 TRP 148 HB2 0.05 0.10 0.07 -0.04 3.23 3.41 2nopA1 TRP 148 HB3 0.25 -0.02 0.10 -0.04 3.23 3.52 2nopA1 TRP 148 HD1 -0.00 0.09 -0.07 -0.04 7.22 7.20 2nopA1 TRP 148 HE1 -0.01 0.36 -0.02 -0.04 10.20 10.49 2nopA1 TRP 148 HE3 0.08 0.04 -0.02 -0.04 7.59 7.65 2nopA1 TRP 148 HZ2 -0.01 -0.21 -0.58 -0.04 7.44 6.59 2nopA1 TRP 148 HZ3 0.00 0.00 -0.08 -0.04 7.13 7.01 2nopA1 TRP 148 HH2 0.06 0.04 -0.20 -0.04 7.19 7.06 2nopA1 GLY 149 H -0.20 0.26 0.04 -0.55 8.43 7.99 2nopA1 GLY 149 HA2 0.11 0.14 0.86 -0.51 4.01 4.61 2nopA1 GLY 149 HA3 -0.33 0.17 0.46 -0.51 4.01 3.80 2nopA1 GLY 150 H -0.08 0.07 -0.37 -0.55 8.43 7.50 2nopA1 GLY 150 HA2 -0.08 -0.04 0.20 -0.51 4.01 3.59 2nopA1 GLY 150 HA3 -0.10 0.05 0.39 -0.51 4.01 3.84 2nopA1 GLY 151 H -0.43 0.32 -0.22 -0.55 8.43 7.56 2nopA1 GLY 151 HA2 -0.24 0.13 0.44 -0.51 4.01 3.83 2nopA1 GLY 151 HA3 -0.36 0.07 0.26 -0.51 4.01 3.47 2nopA1 LEU 152 H -0.34 0.61 0.36 -0.55 8.37 8.45 2nopA1 LEU 152 HA -0.09 0.04 0.37 -0.75 4.35 3.91 2nopA1 LEU 152 HB2 -0.52 -0.02 0.15 -0.04 1.64 1.21 2nopA1 LEU 152 HB3 -0.26 -0.03 0.15 -0.04 1.64 1.46 2nopA1 LEU 152 HG -0.15 0.02 -0.25 -0.04 1.64 1.21 2nopA1 LEU 152 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2nopA1 LEU 152 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.84 2nopA1 LEU 153 H -0.18 0.13 -0.03 -0.55 8.37 7.75 2nopA1 LEU 153 HA -0.05 0.05 0.47 -0.75 4.35 4.07 2nopA1 LEU 153 HB2 -0.17 0.10 -0.13 -0.04 1.64 1.39 2nopA1 LEU 153 HB3 -0.10 -0.05 -0.01 -0.04 1.64 1.45 2nopA1 LEU 153 HG -0.18 -0.03 -0.01 -0.04 1.64 1.38 2nopA1 LEU 153 HD13 -0.18 -0.00 -0.03 -0.04 0.93 0.68 2nopA1 LEU 153 HD23 -0.11 0.00 -0.08 -0.04 0.89 0.66 2nopA1 ALA 154 H -0.11 0.69 0.05 -0.55 8.40 8.48 2nopA1 ALA 154 HA 0.00 0.05 0.47 -0.75 4.34 4.11 2nopA1 ALA 154 HB3 -0.04 0.08 -0.00 -0.04 1.41 1.42 2nopA1 SER 155 H -0.04 0.60 -0.25 -0.55 8.46 8.23 2nopA1 SER 155 HA -0.05 0.01 0.36 -0.75 4.49 4.06 2nopA1 SER 155 HB2 -0.09 -0.10 0.08 -0.04 3.95 3.80 2nopA1 SER 155 HB3 -0.07 0.21 0.00 -0.04 3.93 4.03 2nopA1 HIS 156 H 0.11 0.30 -0.63 -0.55 8.41 7.65 2nopA1 HIS 156 HA 0.01 0.11 0.79 -0.75 4.63 4.78 2nopA1 HIS 156 HB2 -0.04 0.08 0.13 -0.04 3.26 3.39 2nopA1 HIS 156 HB3 -0.02 -0.10 0.14 -0.04 3.20 3.18 2nopA1 HIS 156 HD2 0.01 -0.05 0.02 -0.04 6.97 6.90 2nopA1 HIS 156 HE1 -0.03 -0.06 -0.03 -0.04 7.75 7.58 2nopA1 GLY 157 H 0.04 0.53 -0.25 -0.55 8.43 8.20 2nopA1 GLY 157 HA2 0.04 0.09 0.32 -0.51 4.01 3.95 2nopA1 GLY 157 HA3 0.06 -0.04 0.41 -0.51 4.01 3.94 2nopA1 ALA 158 H 0.03 0.44 -0.01 -0.55 8.40 8.31 2nopA1 ALA 158 HA 0.02 0.01 0.36 -0.75 4.34 3.97 2nopA1 ALA 158 HB3 -0.01 -0.02 -0.08 -0.04 1.41 1.26 2nopA1 LEU 159 H 0.04 0.14 0.14 -0.55 8.37 8.14 2nopA1 LEU 159 HA 0.07 0.19 0.85 -0.75 4.35 4.70 2nopA1 LEU 159 HB2 0.02 -0.05 0.10 -0.04 1.64 1.67 2nopA1 LEU 159 HB3 -0.26 -0.01 -0.00 -0.04 1.64 1.32 2nopA1 LEU 159 HG -0.03 0.13 -0.05 -0.04 1.64 1.64 2nopA1 LEU 159 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 2nopA1 LEU 159 HD23 -0.49 0.02 -0.06 -0.04 0.89 0.32 2nopA1 ASP 160 H 0.40 0.30 -0.09 -0.55 8.40 8.47 2nopA1 ASP 160 HA 0.34 0.05 0.64 -0.75 4.63 4.91 2nopA1 ASP 160 HB2 0.10 0.17 -0.18 -0.04 2.71 2.76 2nopA1 ASP 160 HB3 0.08 0.12 0.03 -0.04 2.70 2.89 2nopA1 PHE 161 H 0.62 0.66 0.24 -0.55 8.34 9.31 2nopA1 PHE 161 HA 0.25 0.13 0.40 -0.75 4.62 4.64 2nopA1 PHE 161 HB2 -0.12 0.04 0.01 -0.04 3.15 3.05 2nopA1 PHE 161 HB3 0.13 0.07 0.01 -0.04 3.06 3.23 2nopA1 PHE 161 HD2 -0.37 0.04 -0.10 -0.04 7.28 6.81 2nopA1 PHE 161 HE2 -0.06 0.11 -0.06 -0.04 7.38 7.33 2nopA1 PHE 161 HZ -0.03 -0.11 -0.16 -0.04 7.32 6.98 2nopA1 ALA 162 H 0.50 0.13 -0.02 -0.55 8.40 8.47 2nopA1 ALA 162 HA 0.12 0.33 0.98 -0.75 4.34 5.02 2nopA1 ALA 162 HB3 0.40 0.03 0.01 -0.04 1.41 1.81 2nopA1 GLY 163 H 0.54 -0.01 -0.23 -0.55 8.43 8.19 2nopA1 GLY 163 HA2 0.19 -0.02 0.19 -0.51 4.01 3.86 2nopA1 GLY 163 HA3 0.52 0.33 0.90 -0.51 4.01 5.25 2nopA1 GLY 164 H 0.33 0.07 0.03 -0.55 8.43 8.32 2nopA1 GLY 164 HA2 0.49 0.16 0.44 -0.51 4.01 4.59 2nopA1 GLY 164 HA3 0.29 0.14 0.35 -0.51 4.01 4.27 2nopA1 THR 165 H 0.07 0.02 -0.17 -0.55 8.28 7.64 2nopA1 THR 165 HA 0.08 0.14 0.64 -0.75 4.39 4.50 2nopA1 THR 165 HB -0.08 0.08 -0.09 -0.04 4.32 4.19 2nopA1 THR 165 HG23 0.01 0.02 -0.12 -0.04 1.22 1.08 2nopA1 VAL 166 H -0.28 0.03 -0.09 -0.55 8.24 7.36 2nopA1 VAL 166 HA -0.32 0.09 0.21 -0.75 4.13 3.35 2nopA1 VAL 166 HB -0.59 -0.02 -0.03 -0.04 2.12 1.45 2nopA1 VAL 166 HG13 -0.64 0.02 -0.11 -0.04 0.97 0.20 2nopA1 VAL 166 HG23 -1.32 0.01 -0.06 -0.04 0.95 -0.45 2nopA1 VAL 167 H 0.08 0.24 -0.29 -0.55 8.24 7.72 2nopA1 VAL 167 HA 0.29 0.19 0.91 -0.75 4.13 4.77 2nopA1 VAL 167 HB -0.08 0.11 0.16 -0.04 2.12 2.28 2nopA1 VAL 167 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.71 2nopA1 VAL 167 HG23 0.48 0.00 -0.04 -0.04 0.95 1.35 2nopA1 HIS 168 H -0.02 0.41 0.06 -0.55 8.41 8.31 2nopA1 HIS 168 HA 0.30 0.02 0.43 -0.75 4.63 4.62 2nopA1 HIS 168 HB2 0.27 0.14 0.27 -0.04 3.26 3.90 2nopA1 HIS 168 HB3 0.33 0.08 0.09 -0.04 3.20 3.66 2nopA1 HIS 168 HD2 0.37 -0.04 -0.08 -0.04 6.97 7.17 2nopA1 HIS 168 HE1 -0.00 0.00 -0.10 -0.04 7.75 7.61 2nopA1 ILE 169 H 0.26 0.57 0.18 -0.55 8.25 8.71 2nopA1 ILE 169 HA 0.23 0.05 0.47 -0.75 4.18 4.17 2nopA1 ILE 169 HB 0.14 0.00 0.16 -0.04 1.89 2.15 2nopA1 ILE 169 HG12 0.17 0.04 0.04 -0.04 1.49 1.70 2nopA1 ILE 169 HG13 0.22 0.12 0.08 -0.04 1.21 1.58 2nopA1 ILE 169 HG23 0.14 0.00 -0.11 -0.04 0.93 0.91 2nopA1 ILE 169 HD13 0.12 -0.03 -0.22 -0.04 0.88 0.72 2nopA1 ASN 170 H 0.20 0.43 -0.33 -0.55 8.53 8.28 2nopA1 ASN 170 HA 0.30 0.01 0.29 -0.75 4.76 4.60 2nopA1 ASN 170 HB2 0.12 0.20 -0.02 -0.04 2.88 3.14 2nopA1 ASN 170 HB3 0.38 0.13 -0.06 -0.04 2.79 3.19 2nopA1 ASN 170 HD21 -0.38 -0.09 -0.21 -0.04 7.03 6.31 2nopA1 ASN 170 HD22 -0.03 0.46 0.13 -0.04 7.74 8.25 2nopA1 ALA 171 H 0.31 0.60 -0.20 -0.55 8.40 8.57 2nopA1 ALA 171 HA -0.04 -0.00 0.41 -0.75 4.34 3.96 2nopA1 ALA 171 HB3 0.16 0.00 0.07 -0.04 1.41 1.60 2nopA1 ALA 172 H 0.23 0.61 -0.19 -0.55 8.40 8.51 2nopA1 ALA 172 HA 0.27 -0.06 0.40 -0.75 4.34 4.19 2nopA1 ALA 172 HB3 0.28 0.04 0.05 -0.04 1.41 1.74 2nopA1 ILE 173 H 0.14 0.61 -0.21 -0.55 8.25 8.24 2nopA1 ILE 173 HA 0.05 0.02 0.47 -0.75 4.18 3.97 2nopA1 ILE 173 HB 0.20 0.10 0.06 -0.04 1.89 2.21 2nopA1 ILE 173 HG12 0.15 0.27 0.09 -0.04 1.49 1.96 2nopA1 ILE 173 HG13 0.14 -0.06 0.03 -0.04 1.21 1.28 2nopA1 ILE 173 HG23 0.13 0.04 -0.04 -0.04 0.93 1.02 2nopA1 ILE 173 HD13 0.10 -0.02 -0.04 -0.04 0.88 0.88 2nopA1 ALA 174 H 0.05 0.45 -0.16 -0.55 8.40 8.19 2nopA1 ALA 174 HA 0.09 0.02 0.37 -0.75 4.34 4.07 2nopA1 ALA 174 HB3 -0.44 0.02 0.10 -0.04 1.41 1.05 2nopA1 GLY 175 H -0.54 0.63 -0.22 -0.55 8.43 7.76 2nopA1 GLY 175 HA2 -0.69 0.01 0.40 -0.51 4.01 3.22 2nopA1 GLY 175 HA3 -2.59 0.05 0.28 -0.51 4.01 1.25 2nopA1 LEU 176 H -0.34 0.54 -0.12 -0.55 8.37 7.90 2nopA1 LEU 176 HA -0.02 -0.00 0.43 -0.75 4.35 4.00 2nopA1 LEU 176 HB2 -0.01 0.09 0.17 -0.04 1.64 1.85 2nopA1 LEU 176 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 2nopA1 LEU 176 HG 0.10 -0.02 0.01 -0.04 1.64 1.69 2nopA1 LEU 176 HD13 0.11 -0.00 -0.14 -0.04 0.93 0.86 2nopA1 LEU 176 HD23 0.12 -0.02 -0.05 -0.04 0.89 0.90 2nopA1 VAL 177 H -0.02 0.56 -0.20 -0.55 8.24 8.03 2nopA1 VAL 177 HA 0.09 0.03 0.44 -0.75 4.13 3.93 2nopA1 VAL 177 HB 0.23 0.10 0.11 -0.04 2.12 2.52 2nopA1 VAL 177 HG13 0.35 -0.02 -0.17 -0.04 0.97 1.09 2nopA1 VAL 177 HG23 0.14 0.04 0.05 -0.04 0.95 1.15 2nopA1 GLY 178 H -0.17 0.42 -0.22 -0.55 8.43 7.91 2nopA1 GLY 178 HA2 -1.15 -0.03 0.35 -0.51 4.01 2.67 2nopA1 GLY 178 HA3 -0.63 0.04 0.28 -0.51 4.01 3.19 2nopA1 ALA 179 H -0.13 0.52 -0.09 -0.55 8.40 8.16 2nopA1 ALA 179 HA -0.06 0.01 0.36 -0.75 4.34 3.90 2nopA1 ALA 179 HB3 0.06 -0.01 0.07 -0.04 1.41 1.49 2nopA1 TYR 180 H 0.08 0.37 -0.35 -0.55 8.29 7.84 2nopA1 TYR 180 HA -0.03 -0.01 0.44 -0.75 4.56 4.21 2nopA1 TYR 180 HB2 -0.01 0.00 0.11 -0.04 3.06 3.12 2nopA1 TYR 180 HB3 -0.01 0.11 0.10 -0.04 2.98 3.15 2nopA1 TYR 180 HD2 0.03 0.01 -0.05 -0.04 7.15 7.10 2nopA1 TYR 180 HE2 0.02 -0.04 -0.01 -0.04 6.85 6.78 2nopA1 LEU 181 H -0.09 0.34 -0.37 -0.55 8.37 7.71 2nopA1 LEU 181 HA -0.15 0.10 0.47 -0.75 4.35 4.02 2nopA1 LEU 181 HB2 -0.29 0.08 0.10 -0.04 1.64 1.48 2nopA1 LEU 181 HB3 -0.13 -0.09 0.05 -0.04 1.64 1.42 2nopA1 LEU 181 HG 0.12 0.19 -0.02 -0.04 1.64 1.89 2nopA1 LEU 181 HD13 -0.05 -0.04 -0.07 -0.04 0.93 0.74 2nopA1 LEU 181 HD23 0.20 -0.01 -0.06 -0.04 0.89 0.98 2nopA1 PRO 195 HA 0.02 0.14 0.33 -0.51 4.44 4.42 2nopA1 PRO 195 HB2 -0.06 -0.15 0.04 -0.04 2.28 2.07 2nopA1 PRO 195 HB3 -0.09 0.04 -0.01 -0.04 2.02 1.92 2nopA1 PRO 195 HG2 -0.05 -0.11 0.05 -0.04 2.03 1.88 2nopA1 PRO 195 HG3 -0.06 0.01 0.08 -0.04 2.03 2.02 2nopA1 PRO 195 HD2 -0.01 -0.04 0.06 -0.04 3.68 3.64 2nopA1 PRO 195 HD3 -0.01 0.04 0.08 -0.04 3.65 3.71 2nopA1 HIS 196 H 0.21 0.32 0.03 -0.55 8.41 8.42 2nopA1 HIS 196 HA -0.02 0.12 0.65 -0.75 4.63 4.62 2nopA1 HIS 196 HB2 -0.02 -0.05 0.18 -0.04 3.26 3.33 2nopA1 HIS 196 HB3 -0.02 -0.05 0.12 -0.04 3.20 3.21 2nopA1 HIS 196 HD2 -0.03 0.20 -0.14 -0.04 6.97 6.95 2nopA1 HIS 196 HE1 -0.01 -0.07 0.01 -0.04 7.75 7.63 2nopA1 ASN 197 H -0.36 0.50 -0.12 -0.55 8.53 8.01 2nopA1 ASN 197 HA -0.20 0.13 0.71 -0.75 4.76 4.64 2nopA1 ASN 197 HB2 -0.75 0.11 -0.19 -0.04 2.88 2.01 2nopA1 ASN 197 HB3 -0.46 -0.02 0.22 -0.04 2.79 2.49 2nopA1 ASN 197 HD21 -0.05 -0.01 0.01 -0.04 7.03 6.94 2nopA1 ASN 197 HD22 -0.10 0.07 0.00 -0.04 7.74 7.67 2nopA1 LEU 198 H -0.11 0.26 0.02 -0.55 8.37 8.00 2nopA1 LEU 198 HA -0.11 0.07 0.46 -0.75 4.35 4.01 2nopA1 LEU 198 HB2 -0.07 0.08 0.11 -0.04 1.64 1.72 2nopA1 LEU 198 HB3 -0.06 -0.07 0.01 -0.04 1.64 1.48 2nopA1 LEU 198 HG -0.08 0.12 -0.00 -0.04 1.64 1.64 2nopA1 LEU 198 HD13 -0.05 -0.00 0.04 -0.04 0.93 0.88 2nopA1 LEU 198 HD23 -0.10 -0.01 -0.01 -0.04 0.89 0.74 2nopA1 PRO 199 HA 0.04 0.07 0.58 -0.51 4.44 4.61 2nopA1 PRO 199 HB2 -0.02 0.05 -0.02 -0.04 2.28 2.25 2nopA1 PRO 199 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 2nopA1 PRO 199 HG2 -0.04 0.10 0.05 -0.04 2.03 2.10 2nopA1 PRO 199 HG3 -0.06 0.06 0.05 -0.04 2.03 2.04 2nopA1 PRO 199 HD2 -0.08 0.08 -0.00 -0.04 3.68 3.63 2nopA1 PRO 199 HD3 -0.07 0.10 0.11 -0.04 3.65 3.75 2nopA1 MET 200 H -0.07 0.23 -0.35 -0.55 8.47 7.73 2nopA1 MET 200 HA -0.01 0.04 0.45 -0.75 4.52 4.25 2nopA1 MET 200 HB2 -0.07 -0.04 0.06 -0.04 2.15 2.06 2nopA1 MET 200 HB3 -0.13 0.18 0.14 -0.04 2.03 2.18 2nopA1 MET 200 HG2 -0.04 0.27 -0.07 -0.04 2.63 2.74 2nopA1 MET 200 HG3 -0.02 -0.07 0.03 -0.04 2.56 2.46 2nopA1 MET 200 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 2nopA1 VAL 201 H -0.11 0.32 -0.05 -0.55 8.24 7.85 2nopA1 VAL 201 HA -0.25 0.12 0.47 -0.75 4.13 3.72 2nopA1 VAL 201 HB -0.15 0.04 0.16 -0.04 2.12 2.13 2nopA1 VAL 201 HG13 -0.50 -0.01 -0.09 -0.04 0.97 0.32 2nopA1 VAL 201 HG23 -0.29 0.10 -0.08 -0.04 0.95 0.64 2nopA1 PHE 202 H 0.09 0.61 -0.14 -0.55 8.34 8.35 2nopA1 PHE 202 HA -0.05 -0.00 0.37 -0.75 4.62 4.18 2nopA1 PHE 202 HB2 -0.07 -0.04 0.07 -0.04 3.15 3.07 2nopA1 PHE 202 HB3 -0.06 0.12 0.17 -0.04 3.06 3.25 2nopA1 PHE 202 HD2 -0.05 0.03 -0.06 -0.04 7.28 7.16 2nopA1 PHE 202 HE2 -0.03 0.01 -0.05 -0.04 7.38 7.27 2nopA1 PHE 202 HZ -0.02 0.01 -0.04 -0.04 7.32 7.24 2nopA1 THR 203 H 0.06 0.50 -0.23 -0.55 8.28 8.06 2nopA1 THR 203 HA -0.22 -0.00 0.42 -0.75 4.39 3.83 2nopA1 THR 203 HB -0.01 0.09 0.13 -0.04 4.32 4.49 2nopA1 THR 203 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 2nopA1 GLY 204 H -0.05 0.65 -0.19 -0.55 8.43 8.30 2nopA1 GLY 204 HA2 -0.08 0.00 0.45 -0.51 4.01 3.87 2nopA1 GLY 204 HA3 0.03 0.05 0.25 -0.51 4.01 3.82 2nopA1 THR 205 H -0.00 0.62 -0.18 -0.55 8.28 8.17 2nopA1 THR 205 HA -0.03 0.01 0.44 -0.75 4.39 4.05 2nopA1 THR 205 HB -0.18 0.12 0.14 -0.04 4.32 4.36 2nopA1 THR 205 HG23 -0.11 -0.04 -0.02 -0.04 1.22 1.01 2nopA1 ALA 206 H -0.35 0.61 -0.14 -0.55 8.40 7.97 2nopA1 ALA 206 HA -0.13 -0.01 0.46 -0.75 4.34 3.91 2nopA1 ALA 206 HB3 -0.40 0.03 0.11 -0.04 1.41 1.11 2nopA1 ILE 207 H -0.17 0.57 -0.13 -0.55 8.25 7.96 2nopA1 ILE 207 HA -0.23 -0.01 0.41 -0.75 4.18 3.60 2nopA1 ILE 207 HB -0.28 0.10 0.17 -0.04 1.89 1.83 2nopA1 ILE 207 HG12 -0.35 -0.04 0.01 -0.04 1.49 1.06 2nopA1 ILE 207 HG13 -0.16 0.03 0.04 -0.04 1.21 1.08 2nopA1 ILE 207 HG23 -1.11 -0.03 -0.16 -0.04 0.93 -0.41 2nopA1 ILE 207 HD13 -0.14 -0.01 -0.10 -0.04 0.88 0.59 2nopA1 LEU 208 H -0.12 0.56 -0.19 -0.55 8.37 8.07 2nopA1 LEU 208 HA -0.11 -0.01 0.42 -0.75 4.35 3.91 2nopA1 LEU 208 HB2 -0.03 0.12 0.17 -0.04 1.64 1.86 2nopA1 LEU 208 HB3 0.16 -0.06 -0.04 -0.04 1.64 1.66 2nopA1 LEU 208 HG -0.15 0.08 -0.03 -0.04 1.64 1.50 2nopA1 LEU 208 HD13 -0.31 -0.03 -0.12 -0.04 0.93 0.42 2nopA1 LEU 208 HD23 -0.20 -0.03 0.01 -0.04 0.89 0.63 2nopA1 TYR 209 H 0.10 0.56 -0.23 -0.55 8.29 8.17 2nopA1 TYR 209 HA -0.05 0.00 0.40 -0.75 4.56 4.15 2nopA1 TYR 209 HB2 -0.12 0.00 0.08 -0.04 3.06 2.98 2nopA1 TYR 209 HB3 -0.05 0.13 0.21 -0.04 2.98 3.23 2nopA1 TYR 209 HD2 -0.10 0.02 -0.03 -0.04 7.15 7.00 2nopA1 TYR 209 HE2 0.04 0.01 -0.06 -0.04 6.85 6.80 2nopA1 ILE 210 H 0.12 0.61 -0.04 -0.55 8.25 8.39 2nopA1 ILE 210 HA 0.17 0.00 0.41 -0.75 4.18 4.01 2nopA1 ILE 210 HB 0.16 0.08 0.14 -0.04 1.89 2.22 2nopA1 ILE 210 HG12 0.21 0.22 0.09 -0.04 1.49 1.97 2nopA1 ILE 210 HG13 0.17 -0.04 0.00 -0.04 1.21 1.30 2nopA1 ILE 210 HG23 0.20 -0.02 -0.07 -0.04 0.93 1.00 2nopA1 ILE 210 HD13 0.16 -0.02 -0.04 -0.04 0.88 0.94 2nopA1 GLY 211 H 0.04 0.67 -0.15 -0.55 8.43 8.44 2nopA1 GLY 211 HA2 0.17 -0.06 0.40 -0.51 4.01 4.01 2nopA1 GLY 211 HA3 0.03 0.16 0.30 -0.51 4.01 3.99 2nopA1 TRP 212 H 0.10 0.48 -0.44 -0.55 7.97 7.57 2nopA1 TRP 212 HA -0.13 -0.05 0.35 -0.75 4.62 4.05 2nopA1 TRP 212 HB2 -0.30 0.33 0.21 -0.04 3.23 3.43 2nopA1 TRP 212 HB3 -0.52 0.02 0.00 -0.04 3.23 2.69 2nopA1 TRP 212 HD1 -0.02 -0.14 0.06 -0.04 7.22 7.08 2nopA1 TRP 212 HE1 0.07 0.00 -0.07 -0.04 10.20 10.16 2nopA1 TRP 212 HE3 -0.26 0.14 -0.20 -0.04 7.59 7.23 2nopA1 TRP 212 HZ2 -0.07 0.01 -0.26 -0.04 7.44 7.07 2nopA1 TRP 212 HZ3 -0.24 -0.03 -0.08 -0.04 7.13 6.74 2nopA1 TRP 212 HH2 -0.18 -0.01 -0.10 -0.04 7.19 6.85 2nopA1 PHE 213 H 0.03 0.49 -0.41 -0.55 8.34 7.90 2nopA1 PHE 213 HA -0.11 0.01 0.54 -0.75 4.62 4.30 2nopA1 PHE 213 HB2 -0.10 0.18 0.14 -0.04 3.15 3.33 2nopA1 PHE 213 HB3 -0.29 -0.08 0.05 -0.04 3.06 2.70 2nopA1 PHE 213 HD2 -0.88 0.04 0.12 -0.04 7.28 6.52 2nopA1 PHE 213 HE2 -0.95 0.01 -0.06 -0.04 7.38 6.33 2nopA1 PHE 213 HZ -0.29 -0.03 -0.09 -0.04 7.32 6.86 2nopA1 GLY 214 H 0.18 0.41 -0.15 -0.55 8.43 8.32 2nopA1 GLY 214 HA2 0.09 -0.05 0.44 -0.51 4.01 3.98 2nopA1 GLY 214 HA3 0.13 0.14 0.38 -0.51 4.01 4.15 2nopA1 PHE 215 H 0.20 0.31 -0.19 -0.55 8.34 8.11 2nopA1 PHE 215 HA -0.00 0.04 0.33 -0.75 4.62 4.23 2nopA1 PHE 215 HB2 -0.48 0.01 0.03 -0.04 3.15 2.67 2nopA1 PHE 215 HB3 -0.31 0.08 0.17 -0.04 3.06 2.96 2nopA1 PHE 215 HD2 -0.47 -0.01 -0.13 -0.04 7.28 6.63 2nopA1 PHE 215 HE2 -0.29 -0.07 -0.08 -0.04 7.38 6.90 2nopA1 PHE 215 HZ -0.23 -0.08 -0.01 -0.04 7.32 6.96 2nopA1 ASN 216 H 0.43 0.72 -0.05 -0.55 8.53 9.07 2nopA1 ASN 216 HA 0.47 0.10 0.51 -0.75 4.76 5.08 2nopA1 ASN 216 HB2 0.26 0.09 0.12 -0.04 2.88 3.32 2nopA1 ASN 216 HB3 0.28 -0.04 -0.11 -0.04 2.79 2.88 2nopA1 ASN 216 HD21 0.18 0.03 -0.10 -0.04 7.03 7.10 2nopA1 ASN 216 HD22 0.06 -0.01 -0.04 -0.04 7.74 7.70 2nopA1 ALA 217 H 0.29 0.47 0.05 -0.55 8.40 8.66 2nopA1 ALA 217 HA 0.36 0.02 0.47 -0.75 4.34 4.44 2nopA1 ALA 217 HB3 0.51 0.01 0.10 -0.04 1.41 1.99 2nopA1 GLY 218 H 0.21 0.42 -0.27 -0.55 8.43 8.25 2nopA1 GLY 218 HA2 -0.15 -0.11 0.30 -0.51 4.01 3.54 2nopA1 GLY 218 HA3 -0.13 0.21 0.30 -0.51 4.01 3.87 2nopA1 SER 219 H 0.23 0.32 -0.68 -0.55 8.46 7.78 2nopA1 SER 219 HA -0.15 0.03 0.41 -0.75 4.49 4.02 2nopA1 SER 219 HB2 0.04 0.14 0.08 -0.04 3.95 4.17 2nopA1 SER 219 HB3 -0.64 0.14 0.14 -0.04 3.93 3.52 2nopA1 ALA 220 H 0.15 0.42 -0.47 -0.55 8.40 7.95 2nopA1 ALA 220 HA 0.08 0.11 0.52 -0.75 4.34 4.30 2nopA1 ALA 220 HB3 0.25 -0.01 0.08 -0.04 1.41 1.68 2nopA1 GLY 221 H -0.11 0.54 -0.20 -0.55 8.43 8.11 2nopA1 GLY 221 HA2 -0.22 0.06 0.30 -0.51 4.01 3.65 2nopA1 GLY 221 HA3 -0.11 0.08 0.44 -0.51 4.01 3.92 2nopA1 THR 222 H 0.09 0.24 -0.28 -0.55 8.28 7.79 2nopA1 THR 222 HA 0.04 0.03 0.55 -0.75 4.39 4.26 2nopA1 THR 222 HB -0.02 0.15 -0.12 -0.04 4.32 4.29 2nopA1 THR 222 HG23 0.00 0.04 -0.17 -0.04 1.22 1.05 2nopA1 ALA 223 H -0.13 0.13 0.01 -0.55 8.40 7.86 2nopA1 ALA 223 HA -0.75 0.17 0.66 -0.75 4.34 3.66 2nopA1 ALA 223 HB3 -0.56 0.01 0.11 -0.04 1.41 0.92 2nopA1 ASN 224 H -0.11 0.33 -0.17 -0.55 8.53 8.04 2nopA1 ASN 224 HA -0.08 0.28 0.84 -0.75 4.76 5.04 2nopA1 ASN 224 HB2 -0.03 -0.02 0.18 -0.04 2.88 2.98 2nopA1 ASN 224 HB3 -0.04 0.05 -0.09 -0.04 2.79 2.67 2nopA1 ASN 224 HD21 0.04 0.13 0.05 -0.04 7.03 7.21 2nopA1 ASN 224 HD22 0.01 0.07 0.04 -0.04 7.74 7.82 2nopA1 GLU 225 H -0.02 0.22 0.17 -0.55 8.60 8.42 2nopA1 GLU 225 HA -0.03 0.11 0.49 -0.75 4.29 4.11 2nopA1 GLU 225 HB2 -0.01 0.06 0.13 -0.04 2.09 2.22 2nopA1 GLU 225 HB3 -0.02 0.02 0.14 -0.04 1.99 2.09 2nopA1 GLU 225 HG2 0.00 0.06 -0.20 -0.04 2.34 2.17 2nopA1 GLU 225 HG3 -0.00 0.07 0.01 -0.04 2.34 2.38 2nopA1 ILE 226 H 0.01 0.05 -0.13 -0.55 8.25 7.64 2nopA1 ILE 226 HA -0.02 0.19 0.62 -0.75 4.18 4.21 2nopA1 ILE 226 HB 0.10 -0.02 0.13 -0.04 1.89 2.05 2nopA1 ILE 226 HG12 0.03 -0.16 0.07 -0.04 1.49 1.39 2nopA1 ILE 226 HG13 0.07 0.10 0.07 -0.04 1.21 1.42 2nopA1 ILE 226 HG23 0.03 0.07 0.06 -0.04 0.93 1.06 2nopA1 ILE 226 HD13 0.01 0.06 0.00 -0.04 0.88 0.91 2nopA1 ALA 227 H 0.05 0.01 -0.12 -0.55 8.40 7.79 2nopA1 ALA 227 HA 0.23 0.16 0.51 -0.75 4.34 4.49 2nopA1 ALA 227 HB3 0.08 0.06 0.18 -0.04 1.41 1.69 2nopA1 ALA 228 H 0.01 0.31 -0.25 -0.55 8.40 7.93 2nopA1 ALA 228 HA 0.06 0.02 0.40 -0.75 4.34 4.07 2nopA1 ALA 228 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2nopA1 LEU 229 H 0.02 0.44 -0.19 -0.55 8.37 8.10 2nopA1 LEU 229 HA 0.03 -0.04 0.46 -0.75 4.35 4.04 2nopA1 LEU 229 HB2 -0.01 0.02 0.18 -0.04 1.64 1.78 2nopA1 LEU 229 HB3 -0.05 0.08 0.25 -0.04 1.64 1.88 2nopA1 LEU 229 HG -0.05 0.13 -0.17 -0.04 1.64 1.51 2nopA1 LEU 229 HD13 0.00 -0.01 0.09 -0.04 0.93 0.96 2nopA1 LEU 229 HD23 -0.06 0.05 -0.11 -0.04 0.89 0.73 2nopA1 ALA 230 H 0.01 0.66 -0.09 -0.55 8.40 8.43 2nopA1 ALA 230 HA -0.04 0.14 0.25 -0.75 4.34 3.93 2nopA1 ALA 230 HB3 0.03 -0.01 -0.15 -0.04 1.41 1.24 2nopA1 PHE 231 H 0.30 0.50 -0.33 -0.55 8.34 8.26 2nopA1 PHE 231 HA 0.32 -0.01 0.44 -0.75 4.62 4.61 2nopA1 PHE 231 HB2 0.18 0.13 0.16 -0.04 3.15 3.57 2nopA1 PHE 231 HB3 0.10 0.08 0.18 -0.04 3.06 3.38 2nopA1 PHE 231 HD2 0.16 0.01 -0.19 -0.04 7.28 7.22 2nopA1 PHE 231 HE2 -0.15 -0.01 -0.04 -0.04 7.38 7.14 2nopA1 PHE 231 HZ -0.55 0.00 -0.02 -0.04 7.32 6.72 2nopA1 VAL 232 H 0.27 0.65 0.02 -0.55 8.24 8.63 2nopA1 VAL 232 HA 0.28 -0.01 0.43 -0.75 4.13 4.06 2nopA1 VAL 232 HB 0.10 0.13 0.19 -0.04 2.12 2.50 2nopA1 VAL 232 HG13 0.07 -0.03 -0.06 -0.04 0.97 0.91 2nopA1 VAL 232 HG23 0.10 0.02 0.07 -0.04 0.95 1.10 2nopA1 ASN 233 H 0.09 0.75 -0.13 -0.55 8.53 8.70 2nopA1 ASN 233 HA 0.03 -0.09 0.39 -0.75 4.76 4.34 2nopA1 ASN 233 HB2 0.01 0.18 0.14 -0.04 2.88 3.17 2nopA1 ASN 233 HB3 0.00 -0.11 -0.01 -0.04 2.79 2.63 2nopA1 ASN 233 HD21 -0.01 0.29 -0.15 -0.04 7.03 7.11 2nopA1 ASN 233 HD22 -0.04 0.35 0.03 -0.04 7.74 8.04 2nopA1 THR 234 H 0.06 0.51 -0.37 -0.55 8.28 7.93 2nopA1 THR 234 HA -0.12 -0.00 0.44 -0.75 4.39 3.96 2nopA1 THR 234 HB -0.15 0.17 0.20 -0.04 4.32 4.50 2nopA1 THR 234 HG23 -0.76 -0.03 -0.14 -0.04 1.22 0.25 2nopA1 VAL 235 H 0.20 0.49 -0.05 -0.55 8.24 8.33 2nopA1 VAL 235 HA 0.33 0.01 0.36 -0.75 4.13 4.07 2nopA1 VAL 235 HB 0.20 0.14 0.19 -0.04 2.12 2.60 2nopA1 VAL 235 HG13 0.17 -0.02 -0.12 -0.04 0.97 0.96 2nopA1 VAL 235 HG23 0.36 0.05 0.04 -0.04 0.95 1.35 2nopA1 VAL 236 H 0.08 0.60 -0.10 -0.55 8.24 8.28 2nopA1 VAL 236 HA 0.03 0.01 0.43 -0.75 4.13 3.85 2nopA1 VAL 236 HB 0.02 0.03 0.08 -0.04 2.12 2.21 2nopA1 VAL 236 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.75 2nopA1 VAL 236 HG23 0.04 0.03 0.02 -0.04 0.95 1.00 2nopA1 ALA 237 H -0.02 0.77 -0.05 -0.55 8.40 8.56 2nopA1 ALA 237 HA -0.05 0.07 0.44 -0.75 4.34 4.05 2nopA1 ALA 237 HB3 -0.07 0.00 0.10 -0.04 1.41 1.40 2nopA1 THR 238 H -0.06 0.57 -0.25 -0.55 8.28 7.99 2nopA1 THR 238 HA -0.15 -0.02 0.40 -0.75 4.39 3.86 2nopA1 THR 238 HB 0.04 0.09 0.12 -0.04 4.32 4.53 2nopA1 THR 238 HG23 -0.25 -0.00 -0.02 -0.04 1.22 0.90 2nopA1 ALA 239 H -0.01 0.56 -0.12 -0.55 8.40 8.28 2nopA1 ALA 239 HA -0.05 -0.02 0.44 -0.75 4.34 3.95 2nopA1 ALA 239 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 2nopA1 ALA 240 H -0.02 0.66 -0.12 -0.55 8.40 8.38 2nopA1 ALA 240 HA -0.01 -0.00 0.43 -0.75 4.34 4.00 2nopA1 ALA 240 HB3 -0.03 0.01 0.16 -0.04 1.41 1.50 2nopA1 ALA 241 H -0.03 0.57 -0.24 -0.55 8.40 8.16 2nopA1 ALA 241 HA 0.06 0.06 0.43 -0.75 4.34 4.12 2nopA1 ALA 241 HB3 -0.01 0.03 0.19 -0.04 1.41 1.58 2nopA1 ILE 242 H -0.03 0.58 -0.15 -0.55 8.25 8.10 2nopA1 ILE 242 HA -0.00 -0.05 0.40 -0.75 4.18 3.77 2nopA1 ILE 242 HB -0.04 0.14 0.17 -0.04 1.89 2.12 2nopA1 ILE 242 HG12 -0.12 0.09 0.07 -0.04 1.49 1.49 2nopA1 ILE 242 HG13 -0.12 0.13 -0.05 -0.04 1.21 1.13 2nopA1 ILE 242 HG23 -0.02 -0.03 -0.09 -0.04 0.93 0.75 2nopA1 ILE 242 HD13 -0.16 -0.03 -0.06 -0.04 0.88 0.59 2nopA1 LEU 243 H 0.02 0.55 -0.17 -0.55 8.37 8.23 2nopA1 LEU 243 HA 0.07 -0.01 0.39 -0.75 4.35 4.05 2nopA1 LEU 243 HB2 0.01 0.12 0.10 -0.04 1.64 1.83 2nopA1 LEU 243 HB3 0.02 -0.05 0.02 -0.04 1.64 1.58 2nopA1 LEU 243 HG 0.00 0.23 0.10 -0.04 1.64 1.93 2nopA1 LEU 243 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.82 2nopA1 LEU 243 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 2nopA1 GLY 244 H 0.08 0.56 -0.14 -0.55 8.43 8.38 2nopA1 GLY 244 HA2 0.12 0.01 0.44 -0.51 4.01 4.07 2nopA1 GLY 244 HA3 0.10 0.10 0.37 -0.51 4.01 4.07 2nopA1 TRP 245 H 0.31 0.69 -0.07 -0.55 7.97 8.35 2nopA1 TRP 245 HA 0.08 0.07 0.32 -0.75 4.62 4.33 2nopA1 TRP 245 HB2 0.02 0.05 0.22 -0.04 3.23 3.47 2nopA1 TRP 245 HB3 0.03 0.04 0.18 -0.04 3.23 3.44 2nopA1 TRP 245 HD1 0.04 -0.08 -0.42 -0.04 7.22 6.72 2nopA1 TRP 245 HE1 0.02 -0.05 -0.02 -0.04 10.20 10.12 2nopA1 TRP 245 HE3 0.01 0.04 0.03 -0.04 7.59 7.63 2nopA1 TRP 245 HZ2 0.02 0.01 -0.08 -0.04 7.44 7.35 2nopA1 TRP 245 HZ3 0.01 -0.03 -0.16 -0.04 7.13 6.91 2nopA1 TRP 245 HH2 0.02 0.04 -0.19 -0.04 7.19 7.02 2nopA1 ILE 246 H 0.31 0.66 -0.08 -0.55 8.25 8.59 2nopA1 ILE 246 HA 0.29 -0.08 0.38 -0.75 4.18 4.02 2nopA1 ILE 246 HB 0.14 0.16 0.14 -0.04 1.89 2.29 2nopA1 ILE 246 HG12 0.11 0.18 0.06 -0.04 1.49 1.79 2nopA1 ILE 246 HG13 0.06 -0.03 0.01 -0.04 1.21 1.21 2nopA1 ILE 246 HG23 0.11 -0.02 -0.10 -0.04 0.93 0.88 2nopA1 ILE 246 HD13 0.12 -0.05 -0.00 -0.04 0.88 0.91 2nopA1 PHE 247 H 0.30 0.64 -0.25 -0.55 8.34 8.48 2nopA1 PHE 247 HA 0.14 0.00 0.39 -0.75 4.62 4.40 2nopA1 PHE 247 HB2 0.02 -0.01 0.10 -0.04 3.15 3.22 2nopA1 PHE 247 HB3 0.07 0.13 0.17 -0.04 3.06 3.39 2nopA1 PHE 247 HD2 -0.02 0.02 -0.08 -0.04 7.28 7.16 2nopA1 PHE 247 HE2 0.04 -0.00 -0.05 -0.04 7.38 7.33 2nopA1 PHE 247 HZ 0.18 0.00 -0.04 -0.04 7.32 7.43 2nopA1 GLY 248 H 0.21 0.56 -0.16 -0.55 8.43 8.50 2nopA1 GLY 248 HA2 -0.06 0.00 0.41 -0.51 4.01 3.85 2nopA1 GLY 248 HA3 -0.01 0.08 0.32 -0.51 4.01 3.89 2nopA1 GLU 249 H 0.11 0.60 -0.16 -0.55 8.60 8.60 2nopA1 GLU 249 HA 0.02 0.02 0.42 -0.75 4.29 3.99 2nopA1 GLU 249 HB2 0.30 0.10 0.08 -0.04 2.09 2.53 2nopA1 GLU 249 HB3 0.20 0.03 0.07 -0.04 1.99 2.25 2nopA1 GLU 249 HG2 0.11 0.19 0.02 -0.04 2.34 2.62 2nopA1 GLU 249 HG3 0.16 0.01 0.04 -0.04 2.34 2.51 2nopA1 TRP 250 H 0.22 0.66 -0.19 -0.55 7.97 8.12 2nopA1 TRP 250 HA -0.05 -0.07 0.07 -0.75 4.62 3.82 2nopA1 TRP 250 HB2 -0.03 -0.07 -0.04 -0.04 3.23 3.05 2nopA1 TRP 250 HB3 -0.15 0.12 0.11 -0.04 3.23 3.27 2nopA1 TRP 250 HD1 -0.02 0.01 -0.07 -0.04 7.22 7.10 2nopA1 TRP 250 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.12 2nopA1 TRP 250 HE3 -0.65 0.15 -0.09 -0.04 7.59 6.96 2nopA1 TRP 250 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.35 2nopA1 TRP 250 HZ3 -0.14 -0.02 -0.04 -0.04 7.13 6.88 2nopA1 TRP 250 HH2 0.02 -0.03 -0.03 -0.04 7.19 7.12 2nopA1 ALA 251 H -0.10 0.51 -0.25 -0.55 8.40 8.01 2nopA1 ALA 251 HA -0.87 0.04 0.48 -0.75 4.34 3.24 2nopA1 ALA 251 HB3 -0.30 -0.01 0.09 -0.04 1.41 1.15 2nopA1 LEU 252 H -0.16 0.56 -0.06 -0.55 8.37 8.16 2nopA1 LEU 252 HA -0.14 0.11 0.69 -0.75 4.35 4.26 2nopA1 LEU 252 HB2 -0.08 0.03 0.09 -0.04 1.64 1.64 2nopA1 LEU 252 HB3 -0.07 -0.04 0.00 -0.04 1.64 1.48 2nopA1 LEU 252 HG -0.09 0.03 0.03 -0.04 1.64 1.57 2nopA1 LEU 252 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.74 2nopA1 LEU 252 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 2nopA1 ARG 253 H -0.12 0.70 0.10 -0.55 8.46 8.59 2nopA1 ARG 253 HA -0.08 0.17 0.93 -0.75 4.34 4.61 2nopA1 ARG 253 HB2 -0.01 0.15 0.14 -0.04 1.90 2.13 2nopA1 ARG 253 HB3 -0.02 -0.07 0.15 -0.04 1.80 1.81 2nopA1 ARG 253 HG2 -0.02 0.01 -0.01 -0.04 1.67 1.60 2nopA1 ARG 253 HG3 -0.04 -0.05 -0.25 -0.04 1.67 1.30 2nopA1 ARG 253 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 2nopA1 ARG 253 HD3 0.05 -0.02 0.02 -0.04 3.22 3.23 2nopA1 GLY 254 H -0.28 0.29 -0.16 -0.55 8.43 7.73 2nopA1 GLY 254 HA2 -0.46 0.10 0.38 -0.51 4.01 3.53 2nopA1 GLY 254 HA3 -0.17 0.07 0.61 -0.51 4.01 4.00 2nopA1 LYS 255 H -0.02 0.24 -0.41 -0.55 8.42 7.67 2nopA1 LYS 255 HA 0.21 0.08 0.52 -0.75 4.32 4.38 2nopA1 LYS 255 HB2 0.08 -0.02 0.10 -0.04 1.87 1.99 2nopA1 LYS 255 HB3 0.05 0.07 -0.20 -0.04 1.79 1.67 2nopA1 LYS 255 HG2 0.01 0.01 -0.12 -0.04 1.46 1.32 2nopA1 LYS 255 HG3 0.04 0.14 -0.24 -0.04 1.46 1.35 2nopA1 LYS 255 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.60 2nopA1 LYS 255 HD3 0.01 0.02 -0.07 -0.04 1.68 1.59 2nopA1 LYS 255 HE2 0.00 0.03 -0.04 -0.04 2.99 2.95 2nopA1 LYS 255 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 2nopA1 PRO 256 HA 0.14 0.07 0.61 -0.51 4.44 4.74 2nopA1 PRO 256 HB2 0.06 -0.01 -0.09 -0.04 2.28 2.20 2nopA1 PRO 256 HB3 0.10 -0.01 0.11 -0.04 2.02 2.18 2nopA1 PRO 256 HG2 0.07 0.03 0.03 -0.04 2.03 2.12 2nopA1 PRO 256 HG3 0.14 0.08 0.02 -0.04 2.03 2.23 2nopA1 PRO 256 HD2 0.11 0.10 0.17 -0.04 3.68 4.01 2nopA1 PRO 256 HD3 0.24 0.17 0.15 -0.04 3.65 4.17 2nopA1 SER 257 H 0.08 0.17 0.21 -0.55 8.46 8.37 2nopA1 SER 257 HA 0.02 0.25 0.72 -0.75 4.49 4.72 2nopA1 SER 257 HB2 0.01 0.00 0.12 -0.04 3.95 4.05 2nopA1 SER 257 HB3 0.05 0.24 -0.15 -0.04 3.93 4.02 2nopA1 LEU 258 H -0.02 0.25 0.15 -0.55 8.37 8.19 2nopA1 LEU 258 HA -0.04 0.12 0.46 -0.75 4.35 4.14 2nopA1 LEU 258 HB2 -0.07 0.07 0.10 -0.04 1.64 1.71 2nopA1 LEU 258 HB3 -0.05 -0.01 0.12 -0.04 1.64 1.66 2nopA1 LEU 258 HG -0.01 -0.01 -0.20 -0.04 1.64 1.38 2nopA1 LEU 258 HD13 -0.06 0.00 0.04 -0.04 0.93 0.87 2nopA1 LEU 258 HD23 -0.09 0.01 -0.10 -0.04 0.89 0.68 2nopA1 LEU 259 H -0.04 0.14 -0.05 -0.55 8.37 7.87 2nopA1 LEU 259 HA -0.11 0.09 0.37 -0.75 4.35 3.94 2nopA1 LEU 259 HB2 -0.07 0.03 0.09 -0.04 1.64 1.65 2nopA1 LEU 259 HB3 -0.03 0.02 0.04 -0.04 1.64 1.63 2nopA1 LEU 259 HG -0.06 0.01 -0.15 -0.04 1.64 1.40 2nopA1 LEU 259 HD13 -0.15 -0.01 0.02 -0.04 0.93 0.75 2nopA1 LEU 259 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.84 2nopA1 GLY 260 H -0.04 0.03 -0.41 -0.55 8.43 7.47 2nopA1 GLY 260 HA2 -0.41 0.10 0.35 -0.51 4.01 3.54 2nopA1 GLY 260 HA3 0.03 0.06 0.25 -0.51 4.01 3.84 2nopA1 ALA 261 H -0.10 0.47 -0.07 -0.55 8.40 8.15 2nopA1 ALA 261 HA -0.13 0.05 0.44 -0.75 4.34 3.95 2nopA1 ALA 261 HB3 -0.04 0.03 0.12 -0.04 1.41 1.47 2nopA1 CYS 262 H -0.15 0.52 -0.14 -0.55 8.50 8.19 2nopA1 CYS 262 HA -0.11 0.03 0.43 -0.75 4.58 4.17 2nopA1 CYS 262 HB2 -0.09 0.07 0.08 -0.04 2.97 3.00 2nopA1 CYS 262 HB3 0.03 -0.02 -0.02 -0.04 2.97 2.92 2nopA1 SER 263 H -0.49 0.63 -0.11 -0.55 8.46 7.95 2nopA1 SER 263 HA -0.35 -0.01 0.43 -0.75 4.49 3.81 2nopA1 SER 263 HB2 -2.01 0.08 0.12 -0.04 3.95 2.10 2nopA1 SER 263 HB3 -1.21 -0.05 -0.01 -0.04 3.93 2.63 2nopA1 GLY 264 H -0.90 0.66 -0.12 -0.55 8.43 7.52 2nopA1 GLY 264 HA2 0.15 0.01 0.41 -0.51 4.01 4.06 2nopA1 GLY 264 HA3 -0.08 0.10 0.27 -0.51 4.01 3.79 2nopA1 ALA 265 H -0.24 0.46 -0.24 -0.55 8.40 7.83 2nopA1 ALA 265 HA -0.20 0.07 0.41 -0.75 4.34 3.87 2nopA1 ALA 265 HB3 -0.23 0.04 0.10 -0.04 1.41 1.28 2nopA1 ILE 266 H -0.25 0.50 -0.11 -0.55 8.25 7.83 2nopA1 ILE 266 HA -0.42 0.00 0.38 -0.75 4.18 3.39 2nopA1 ILE 266 HB -0.24 0.12 0.12 -0.04 1.89 1.85 2nopA1 ILE 266 HG12 -0.20 0.24 0.11 -0.04 1.49 1.60 2nopA1 ILE 266 HG13 -0.38 -0.04 -0.01 -0.04 1.21 0.74 2nopA1 ILE 266 HG23 -0.30 -0.02 -0.11 -0.04 0.93 0.46 2nopA1 ILE 266 HD13 -0.20 -0.02 -0.03 -0.04 0.88 0.59 2nopA1 ALA 267 H -0.17 0.61 -0.22 -0.55 8.40 8.08 2nopA1 ALA 267 HA -0.09 -0.01 0.33 -0.75 4.34 3.81 2nopA1 ALA 267 HB3 0.20 0.05 0.00 -0.04 1.41 1.62 2nopA1 GLY 268 H -0.15 0.55 -0.21 -0.55 8.43 8.08 2nopA1 GLY 268 HA2 -0.10 0.01 0.40 -0.51 4.01 3.81 2nopA1 GLY 268 HA3 -0.14 0.13 0.22 -0.51 4.01 3.71 2nopA1 LEU 269 H -0.47 0.53 -0.14 -0.55 8.37 7.74 2nopA1 LEU 269 HA -0.77 0.00 0.36 -0.75 4.35 3.19 2nopA1 LEU 269 HB2 -1.34 0.07 0.14 -0.04 1.64 0.48 2nopA1 LEU 269 HB3 -3.67 -0.04 -0.04 -0.04 1.64 -2.15 2nopA1 LEU 269 HG -0.56 0.08 0.05 -0.04 1.64 1.17 2nopA1 LEU 269 HD13 -0.37 -0.03 -0.17 -0.04 0.93 0.33 2nopA1 LEU 269 HD23 -0.90 -0.01 -0.01 -0.04 0.89 -0.07 2nopA1 VAL 270 H -0.49 0.70 -0.14 -0.55 8.24 7.77 2nopA1 VAL 270 HA -0.22 -0.00 0.36 -0.75 4.13 3.52 2nopA1 VAL 270 HB -0.28 0.11 0.04 -0.04 2.12 1.95 2nopA1 VAL 270 HG13 -0.20 -0.01 -0.30 -0.04 0.97 0.43 2nopA1 VAL 270 HG23 -0.70 0.01 -0.05 -0.04 0.95 0.17 2nopA1 GLY 271 H -0.12 0.58 -0.18 -0.55 8.43 8.17 2nopA1 GLY 271 HA2 0.05 0.13 0.42 -0.51 4.01 4.10 2nopA1 GLY 271 HA3 -0.01 0.06 0.30 -0.51 4.01 3.86 2nopA1 VAL 272 H -0.07 0.59 -0.27 -0.55 8.24 7.94 2nopA1 VAL 272 HA 0.06 0.04 0.52 -0.75 4.13 4.00 2nopA1 VAL 272 HB -0.06 0.07 0.04 -0.04 2.12 2.13 2nopA1 VAL 272 HG13 -0.10 0.03 -0.11 -0.04 0.97 0.75 2nopA1 VAL 272 HG23 0.01 -0.03 -0.05 -0.04 0.95 0.84 2nopA1 THR 273 H 0.19 0.40 -0.47 -0.55 8.28 7.85 2nopA1 THR 273 HA 0.51 0.03 0.30 -0.75 4.39 4.47 2nopA1 THR 273 HB 0.57 0.27 0.07 -0.04 4.32 5.19 2nopA1 THR 273 HG23 0.76 -0.07 -0.52 -0.04 1.22 1.34 2nopA1 PRO 274 HA 0.42 -0.23 0.62 -0.51 4.44 4.73 2nopA1 PRO 274 HB2 0.27 0.19 -0.06 -0.04 2.28 2.63 2nopA1 PRO 274 HB3 0.27 -0.21 0.17 -0.04 2.02 2.22 2nopA1 PRO 274 HG2 0.21 0.21 -0.25 -0.04 2.03 2.17 2nopA1 PRO 274 HG3 0.22 0.05 -0.10 -0.04 2.03 2.16 2nopA1 PRO 274 HD2 0.25 0.34 -0.24 -0.04 3.68 3.99 2nopA1 PRO 274 HD3 0.37 0.06 0.08 -0.04 3.65 4.13 2nopA1 ALA 275 H 0.23 0.30 -0.47 -0.55 8.40 7.92 2nopA1 ALA 275 HA 0.34 0.14 0.78 -0.75 4.34 4.84 2nopA1 ALA 275 HB3 0.15 0.03 -0.05 -0.04 1.41 1.50 2nopA1 CYS 276 H 0.14 0.70 0.04 -0.55 8.50 8.83 2nopA1 CYS 276 HA -0.02 -0.01 0.29 -0.75 4.58 4.09 2nopA1 CYS 276 HB2 0.01 0.00 0.04 -0.04 2.97 2.98 2nopA1 CYS 276 HB3 0.08 0.07 0.01 -0.04 2.97 3.10 2nopA1 GLY 277 H -0.89 0.11 -0.28 -0.55 8.43 6.82 2nopA1 GLY 277 HA2 -0.70 0.12 0.61 -0.51 4.01 3.53 2nopA1 GLY 277 HA3 -2.49 0.03 0.28 -0.51 4.01 1.32 2nopA1 TYR 278 H -0.17 0.53 -0.20 -0.55 8.29 7.90 2nopA1 TYR 278 HA -0.03 0.21 1.07 -0.75 4.56 5.06 2nopA1 TYR 278 HB2 0.06 0.05 0.04 -0.04 3.06 3.17 2nopA1 TYR 278 HB3 0.04 -0.05 0.09 -0.04 2.98 3.01 2nopA1 TYR 278 HD2 0.14 0.07 0.03 -0.04 7.15 7.35 2nopA1 TYR 278 HE2 0.28 -0.07 -0.04 -0.04 6.85 6.98 2nopA1 ILE 279 H 0.02 0.23 0.01 -0.55 8.25 7.97 2nopA1 ILE 279 HA 0.08 0.26 0.90 -0.75 4.18 4.66 2nopA1 ILE 279 HB 0.09 -0.10 0.02 -0.04 1.89 1.86 2nopA1 ILE 279 HG12 0.02 0.12 -0.15 -0.04 1.49 1.44 2nopA1 ILE 279 HG13 0.01 0.06 -0.39 -0.04 1.21 0.85 2nopA1 ILE 279 HG23 0.17 0.01 -0.29 -0.04 0.93 0.78 2nopA1 ILE 279 HD13 -0.00 -0.05 -0.33 -0.04 0.88 0.46 2nopA1 GLY 280 H 0.07 0.13 0.00 -0.55 8.43 8.08 2nopA1 GLY 280 HA2 0.02 0.21 0.70 -0.51 4.01 4.43 2nopA1 GLY 280 HA3 0.03 0.09 0.36 -0.51 4.01 3.98 2nopA1 VAL 281 H 0.01 0.24 0.17 -0.55 8.24 8.11 2nopA1 VAL 281 HA -0.00 0.11 0.39 -0.75 4.13 3.87 2nopA1 VAL 281 HB 0.01 0.02 0.05 -0.04 2.12 2.15 2nopA1 VAL 281 HG13 0.02 0.03 0.01 -0.04 0.97 0.99 2nopA1 VAL 281 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 2nopA1 GLY 282 H 0.01 0.13 -0.18 -0.55 8.43 7.84 2nopA1 GLY 282 HA2 -0.02 0.10 0.46 -0.51 4.01 4.03 2nopA1 GLY 282 HA3 0.00 0.12 0.27 -0.51 4.01 3.90 2nopA1 GLY 283 H -0.01 0.12 -0.22 -0.55 8.43 7.77 2nopA1 GLY 283 HA2 -0.65 0.04 0.39 -0.51 4.01 3.29 2nopA1 GLY 283 HA3 -0.12 0.10 0.29 -0.51 4.01 3.77 2nopA1 ALA 284 H -0.07 0.42 -0.24 -0.55 8.40 7.96 2nopA1 ALA 284 HA -0.08 0.03 0.35 -0.75 4.34 3.89 2nopA1 ALA 284 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 2nopA1 LEU 285 H -0.08 0.46 -0.28 -0.55 8.37 7.93 2nopA1 LEU 285 HA -0.05 0.04 0.35 -0.75 4.35 3.93 2nopA1 LEU 285 HB2 -0.04 0.08 0.14 -0.04 1.64 1.77 2nopA1 LEU 285 HB3 -0.06 0.09 0.15 -0.04 1.64 1.77 2nopA1 LEU 285 HG -0.04 -0.04 0.06 -0.04 1.64 1.58 2nopA1 LEU 285 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 2nopA1 LEU 285 HD23 -0.05 -0.01 -0.15 -0.04 0.89 0.65 2nopA1 ILE 286 H -0.19 0.53 -0.10 -0.55 8.25 7.94 2nopA1 ILE 286 HA -0.10 0.01 0.40 -0.75 4.18 3.73 2nopA1 ILE 286 HB -0.56 0.07 0.15 -0.04 1.89 1.51 2nopA1 ILE 286 HG12 -0.06 -0.03 0.02 -0.04 1.49 1.38 2nopA1 ILE 286 HG13 -0.11 0.08 0.08 -0.04 1.21 1.22 2nopA1 ILE 286 HG23 -0.10 -0.01 -0.11 -0.04 0.93 0.67 2nopA1 ILE 286 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.80 2nopA1 ILE 287 H -0.28 0.70 -0.10 -0.55 8.25 8.02 2nopA1 ILE 287 HA -0.09 -0.01 0.37 -0.75 4.18 3.70 2nopA1 ILE 287 HB -0.11 0.08 0.08 -0.04 1.89 1.90 2nopA1 ILE 287 HG12 -0.03 -0.05 -0.02 -0.04 1.49 1.35 2nopA1 ILE 287 HG13 -0.37 0.06 0.03 -0.04 1.21 0.90 2nopA1 ILE 287 HG23 -0.01 -0.00 -0.27 -0.04 0.93 0.61 2nopA1 ILE 287 HD13 0.06 0.00 -0.17 -0.04 0.88 0.73 2nopA1 GLY 288 H -0.08 0.57 -0.26 -0.55 8.43 8.12 2nopA1 GLY 288 HA2 -0.04 -0.01 0.43 -0.51 4.01 3.88 2nopA1 GLY 288 HA3 -0.05 0.11 0.41 -0.51 4.01 3.97 2nopA1 VAL 289 H -0.04 0.61 -0.07 -0.55 8.24 8.19 2nopA1 VAL 289 HA 0.01 0.06 0.29 -0.75 4.13 3.74 2nopA1 VAL 289 HB -0.04 0.08 0.15 -0.04 2.12 2.27 2nopA1 VAL 289 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 2nopA1 VAL 289 HG23 -0.03 0.04 0.05 -0.04 0.95 0.97 2nopA1 VAL 290 H -0.03 0.64 -0.11 -0.55 8.24 8.19 2nopA1 VAL 290 HA -0.00 0.00 0.40 -0.75 4.13 3.78 2nopA1 VAL 290 HB -0.01 0.09 0.11 -0.04 2.12 2.27 2nopA1 VAL 290 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.82 2nopA1 VAL 290 HG23 -0.00 0.03 0.02 -0.04 0.95 0.95 2nopA1 ALA 291 H 0.00 0.73 -0.12 -0.55 8.40 8.46 2nopA1 ALA 291 HA 0.04 -0.03 0.42 -0.75 4.34 4.02 2nopA1 ALA 291 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 2nopA1 GLY 292 H 0.06 0.66 -0.11 -0.55 8.43 8.50 2nopA1 GLY 292 HA2 0.32 -0.02 0.44 -0.51 4.01 4.24 2nopA1 GLY 292 HA3 0.18 0.10 0.43 -0.51 4.01 4.21 2nopA1 LEU 293 H 0.04 0.54 -0.18 -0.55 8.37 8.23 2nopA1 LEU 293 HA -0.09 0.04 0.45 -0.75 4.35 4.00 2nopA1 LEU 293 HB2 0.01 0.10 0.12 -0.04 1.64 1.83 2nopA1 LEU 293 HB3 0.00 -0.04 -0.00 -0.04 1.64 1.56 2nopA1 LEU 293 HG 0.06 0.06 0.03 -0.04 1.64 1.74 2nopA1 LEU 293 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 2nopA1 LEU 293 HD23 0.11 -0.01 -0.01 -0.04 0.89 0.94 2nopA1 ALA 294 H 0.03 0.65 -0.09 -0.55 8.40 8.44 2nopA1 ALA 294 HA 0.09 0.03 0.44 -0.75 4.34 4.14 2nopA1 ALA 294 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 2nopA1 GLY 295 H 0.08 0.67 -0.16 -0.55 8.43 8.48 2nopA1 GLY 295 HA2 0.17 -0.01 0.38 -0.51 4.01 4.05 2nopA1 GLY 295 HA3 0.31 0.08 0.30 -0.51 4.01 4.19 2nopA1 LEU 296 H -0.63 0.48 -0.18 -0.55 8.37 7.49 2nopA1 LEU 296 HA -1.36 -0.02 0.36 -0.75 4.35 2.58 2nopA1 LEU 296 HB2 -2.08 -0.03 0.13 -0.04 1.64 -0.38 2nopA1 LEU 296 HB3 -0.60 0.12 0.15 -0.04 1.64 1.26 2nopA1 LEU 296 HG -0.35 0.04 -0.24 -0.04 1.64 1.04 2nopA1 LEU 296 HD13 -0.43 -0.02 -0.01 -0.04 0.93 0.42 2nopA1 LEU 296 HD23 -0.31 0.04 -0.10 -0.04 0.89 0.48 2nopA1 TRP 297 H 0.02 0.50 -0.25 -0.55 7.97 7.70 2nopA1 TRP 297 HA -0.13 0.02 0.41 -0.75 4.62 4.17 2nopA1 TRP 297 HB2 -0.09 -0.01 0.09 -0.04 3.23 3.18 2nopA1 TRP 297 HB3 -0.08 0.08 0.18 -0.04 3.23 3.37 2nopA1 TRP 297 HD1 -0.04 -0.00 -0.01 -0.04 7.22 7.13 2nopA1 TRP 297 HE1 -0.01 -0.02 -0.04 -0.04 10.20 10.09 2nopA1 TRP 297 HE3 -0.01 0.16 -0.04 -0.04 7.59 7.66 2nopA1 TRP 297 HZ2 0.00 -0.02 -0.03 -0.04 7.44 7.35 2nopA1 TRP 297 HZ3 0.02 -0.03 -0.02 -0.04 7.13 7.06 2nopA1 TRP 297 HH2 0.01 -0.02 -0.03 -0.04 7.19 7.12 2nopA1 GLY 298 H 0.19 0.66 -0.15 -0.55 8.43 8.59 2nopA1 GLY 298 HA2 -0.48 -0.03 0.38 -0.51 4.01 3.36 2nopA1 GLY 298 HA3 0.05 0.03 0.31 -0.51 4.01 3.88 2nopA1 VAL 299 H -0.03 0.54 -0.04 -0.55 8.24 8.16 2nopA1 VAL 299 HA -0.01 0.03 0.40 -0.75 4.13 3.80 2nopA1 VAL 299 HB 0.11 -0.07 0.07 -0.04 2.12 2.19 2nopA1 VAL 299 HG13 0.26 0.02 0.02 -0.04 0.97 1.23 2nopA1 VAL 299 HG23 0.13 0.02 -0.05 -0.04 0.95 1.00 2nopA1 THR 300 H -0.20 0.30 -0.48 -0.55 8.28 7.35 2nopA1 THR 300 HA -0.10 -0.03 0.44 -0.75 4.39 3.95 2nopA1 THR 300 HB -0.25 0.10 0.12 -0.04 4.32 4.25 2nopA1 THR 300 HG23 -0.10 -0.04 -0.00 -0.04 1.22 1.03 2nopA1 MET 301 H -0.47 0.36 -0.32 -0.55 8.47 7.49 2nopA1 MET 301 HA -0.25 0.13 0.60 -0.75 4.52 4.24 2nopA1 MET 301 HB2 -0.84 0.05 0.11 -0.04 2.15 1.43 2nopA1 MET 301 HB3 -0.40 -0.08 0.06 -0.04 2.03 1.57 2nopA1 MET 301 HG2 -1.45 0.35 0.01 -0.04 2.63 1.50 2nopA1 MET 301 HG3 -1.07 -0.10 -0.03 -0.04 2.56 1.31 2nopA1 MET 301 HE3 -0.05 -0.01 -0.05 -0.04 2.10 1.95 2nopA1 PRO 311 HA 0.07 -0.05 0.16 -0.51 4.44 4.11 2nopA1 PRO 311 HB2 0.10 -0.02 0.00 -0.04 2.28 2.33 2nopA1 PRO 311 HB3 0.13 -0.02 0.02 -0.04 2.02 2.12 2nopA1 PRO 311 HG2 -0.04 0.17 0.05 -0.04 2.03 2.16 2nopA1 PRO 311 HG3 -0.02 -0.00 0.11 -0.04 2.03 2.07 2nopA1 PRO 311 HD2 -0.00 0.03 -0.87 -0.04 3.68 2.80 2nopA1 PRO 311 HD3 0.01 0.00 0.22 -0.04 3.65 3.84 2nopA1 CYS 312 H 0.02 0.30 0.02 -0.55 8.50 8.30 2nopA1 CYS 312 HA -0.18 0.09 0.41 -0.75 4.58 4.14 2nopA1 CYS 312 HB2 0.08 0.06 0.06 -0.04 2.97 3.13 2nopA1 CYS 312 HB3 0.22 0.02 -0.02 -0.04 2.97 3.14 2nopA1 ASP 313 H 0.03 0.15 -0.39 -0.55 8.40 7.65 2nopA1 ASP 313 HA 0.08 0.16 0.27 -0.75 4.63 4.39 2nopA1 ASP 313 HB2 0.06 -0.01 0.18 -0.04 2.71 2.89 2nopA1 ASP 313 HB3 0.10 -0.01 0.05 -0.04 2.70 2.80 2nopA1 VAL 314 H -0.04 0.42 -0.40 -0.55 8.24 7.68 2nopA1 VAL 314 HA 0.11 0.02 0.38 -0.75 4.13 3.89 2nopA1 VAL 314 HB -0.25 0.12 0.08 -0.04 2.12 2.03 2nopA1 VAL 314 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.85 2nopA1 VAL 314 HG23 0.17 0.01 0.03 -0.04 0.95 1.12 2nopA1 PHE 315 H -0.20 0.44 -0.33 -0.55 8.34 7.69 2nopA1 PHE 315 HA 0.17 0.01 0.42 -0.75 4.62 4.46 2nopA1 PHE 315 HB2 0.09 0.17 0.04 -0.04 3.15 3.41 2nopA1 PHE 315 HB3 0.10 0.10 0.15 -0.04 3.06 3.36 2nopA1 PHE 315 HD2 0.05 0.02 -0.10 -0.04 7.28 7.21 2nopA1 PHE 315 HE2 -0.03 0.03 -0.18 -0.04 7.38 7.16 2nopA1 PHE 315 HZ -0.07 0.08 0.10 -0.04 7.32 7.39 2nopA1 GLY 316 H 0.18 0.29 -0.51 -0.55 8.43 7.84 2nopA1 GLY 316 HA2 0.16 0.05 0.43 -0.51 4.01 4.13 2nopA1 GLY 316 HA3 0.13 0.15 0.23 -0.51 4.01 4.01 2nopA1 VAL 317 H 0.18 0.36 -0.11 -0.55 8.24 8.11 2nopA1 VAL 317 HA 0.17 0.03 0.48 -0.75 4.13 4.06 2nopA1 VAL 317 HB 0.10 0.07 0.16 -0.04 2.12 2.42 2nopA1 VAL 317 HG13 -0.06 -0.01 -0.17 -0.04 0.97 0.69 2nopA1 VAL 317 HG23 0.27 0.02 0.00 -0.04 0.95 1.20 2nopA1 HIS 318 H 0.31 0.73 0.03 -0.55 8.41 8.94 2nopA1 HIS 318 HA 0.08 0.01 0.35 -0.75 4.63 4.30 2nopA1 HIS 318 HB2 0.25 0.05 0.07 -0.04 3.26 3.59 2nopA1 HIS 318 HB3 0.27 0.03 0.01 -0.04 3.20 3.47 2nopA1 HIS 318 HD2 0.02 0.21 0.04 -0.04 6.97 7.20 2nopA1 HIS 318 HE1 0.19 -0.00 -0.07 -0.04 7.75 7.82 2nopA1 GLY 319 H 0.27 0.42 -0.46 -0.55 8.43 8.11 2nopA1 GLY 319 HA2 0.22 0.01 0.43 -0.51 4.01 4.16 2nopA1 GLY 319 HA3 0.20 0.16 0.30 -0.51 4.01 4.17 2nopA1 VAL 320 H 0.18 0.61 0.02 -0.55 8.24 8.49 2nopA1 VAL 320 HA 0.17 0.01 0.40 -0.75 4.13 3.96 2nopA1 VAL 320 HB 0.19 0.11 0.16 -0.04 2.12 2.54 2nopA1 VAL 320 HG13 0.26 0.01 -0.16 -0.04 0.97 1.04 2nopA1 VAL 320 HG23 0.24 0.00 0.10 -0.04 0.95 1.25 2nopA1 CYS 321 H 0.12 0.59 -0.07 -0.55 8.50 8.59 2nopA1 CYS 321 HA 0.08 -0.02 0.46 -0.75 4.58 4.35 2nopA1 CYS 321 HB2 -0.02 0.16 0.07 -0.04 2.97 3.15 2nopA1 CYS 321 HB3 -0.00 -0.01 0.10 -0.04 2.97 3.02 2nopA1 GLY 322 H 0.13 0.38 -0.53 -0.55 8.43 7.87 2nopA1 GLY 322 HA2 0.18 0.03 0.39 -0.51 4.01 4.10 2nopA1 GLY 322 HA3 0.22 0.17 0.32 -0.51 4.01 4.21 2nopA1 ILE 323 H 0.14 0.59 -0.13 -0.55 8.25 8.29 2nopA1 ILE 323 HA 0.11 -0.02 0.40 -0.75 4.18 3.91 2nopA1 ILE 323 HB 0.11 0.16 0.18 -0.04 1.89 2.30 2nopA1 ILE 323 HG12 0.10 -0.08 0.02 -0.04 1.49 1.48 2nopA1 ILE 323 HG13 0.13 0.08 0.08 -0.04 1.21 1.46 2nopA1 ILE 323 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.82 2nopA1 ILE 323 HD13 0.11 -0.01 -0.06 -0.04 0.88 0.88 2nopA1 VAL 324 H 0.10 0.63 -0.08 -0.55 8.24 8.34 2nopA1 VAL 324 HA 0.06 -0.01 0.38 -0.75 4.13 3.80 2nopA1 VAL 324 HB 0.07 0.08 0.16 -0.04 2.12 2.39 2nopA1 VAL 324 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.79 2nopA1 VAL 324 HG23 0.04 0.03 0.00 -0.04 0.95 0.98 2nopA1 GLY 325 H 0.10 0.65 -0.15 -0.55 8.43 8.48 2nopA1 GLY 325 HA2 0.10 -0.04 0.43 -0.51 4.01 4.00 2nopA1 GLY 325 HA3 0.12 0.22 0.45 -0.51 4.01 4.30 2nopA1 CYS 326 H 0.14 0.68 -0.07 -0.55 8.50 8.70 2nopA1 CYS 326 HA 0.15 -0.03 0.47 -0.75 4.58 4.42 2nopA1 CYS 326 HB2 0.11 0.14 0.17 -0.04 2.97 3.35 2nopA1 CYS 326 HB3 0.09 -0.02 0.02 -0.04 2.97 3.02 2nopA1 ILE 327 H 0.10 0.60 -0.17 -0.55 8.25 8.22 2nopA1 ILE 327 HA 0.07 0.02 0.50 -0.75 4.18 4.02 2nopA1 ILE 327 HB 0.07 0.13 0.15 -0.04 1.89 2.20 2nopA1 ILE 327 HG12 0.04 -0.06 -0.01 -0.04 1.49 1.42 2nopA1 ILE 327 HG13 0.06 0.06 0.02 -0.04 1.21 1.31 2nopA1 ILE 327 HG23 0.05 -0.03 -0.13 -0.04 0.93 0.78 2nopA1 ILE 327 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.79 2nopA1 MET 328 H 0.12 0.69 -0.01 -0.55 8.47 8.72 2nopA1 MET 328 HA 0.20 -0.01 0.45 -0.75 4.52 4.41 2nopA1 MET 328 HB2 0.14 0.17 0.13 -0.04 2.15 2.54 2nopA1 MET 328 HB3 0.27 -0.11 0.06 -0.04 2.03 2.21 2nopA1 MET 328 HG2 0.21 -0.07 0.01 -0.04 2.63 2.74 2nopA1 MET 328 HG3 0.12 0.10 0.06 -0.04 2.56 2.80 2nopA1 MET 328 HE3 0.08 -0.01 -0.11 -0.04 2.10 2.02 2nopA1 THR 329 H 0.17 0.51 -0.37 -0.55 8.28 8.03 2nopA1 THR 329 HA 0.22 -0.03 0.35 -0.75 4.39 4.17 2nopA1 THR 329 HB 0.17 0.21 0.07 -0.04 4.32 4.73 2nopA1 THR 329 HG23 0.24 -0.02 -0.13 -0.04 1.22 1.27 2nopA1 GLY 330 H 0.14 0.42 -0.30 -0.55 8.43 8.14 2nopA1 GLY 330 HA2 0.23 0.02 0.31 -0.51 4.01 4.06 2nopA1 GLY 330 HA3 0.10 0.07 0.23 -0.51 4.01 3.90 2nopA1 ILE 331 H 0.15 0.27 -0.74 -0.55 8.25 7.39 2nopA1 ILE 331 HA 0.07 0.11 0.90 -0.75 4.18 4.51 2nopA1 ILE 331 HB -0.06 0.09 0.18 -0.04 1.89 2.07 2nopA1 ILE 331 HG12 -0.02 -0.03 -0.07 -0.04 1.49 1.32 2nopA1 ILE 331 HG13 0.05 0.11 -0.14 -0.04 1.21 1.18 2nopA1 ILE 331 HG23 -0.57 -0.02 -0.11 -0.04 0.93 0.19 2nopA1 ILE 331 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.81 2nopA1 PHE 332 H 0.22 0.72 0.21 -0.55 8.34 8.94 2nopA1 PHE 332 HA 0.00 0.07 0.54 -0.75 4.62 4.48 2nopA1 PHE 332 HB2 0.05 0.12 0.09 -0.04 3.15 3.36 2nopA1 PHE 332 HB3 0.02 -0.11 0.15 -0.04 3.06 3.07 2nopA1 PHE 332 HD2 0.03 0.13 0.10 -0.04 7.28 7.49 2nopA1 PHE 332 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 2nopA1 PHE 332 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2nopA1 ALA 333 H 0.04 0.38 -0.37 -0.55 8.40 7.90 2nopA1 ALA 333 HA -0.01 0.26 0.43 -0.75 4.34 4.27 2nopA1 ALA 333 HB3 -0.12 0.02 -0.03 -0.04 1.41 1.24 2nopA1 ALA 334 H -0.36 0.37 -0.38 -0.55 8.40 7.48 2nopA1 ALA 334 HA -0.83 -0.05 0.37 -0.75 4.34 3.08 2nopA1 ALA 334 HB3 -0.10 0.01 0.10 -0.04 1.41 1.38 2nopA1 SER 335 H -0.17 0.11 0.20 -0.55 8.46 8.06 2nopA1 SER 335 HA -0.06 0.42 0.35 -0.75 4.49 4.44 2nopA1 SER 335 HB2 -0.03 -0.10 0.16 -0.04 3.95 3.94 2nopA1 SER 335 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.88 2nopA1 SER 336 H -0.03 0.06 -0.08 -0.55 8.46 7.86 2nopA1 SER 336 HA -0.00 0.11 0.38 -0.75 4.49 4.22 2nopA1 SER 336 HB2 -0.00 0.05 0.08 -0.04 3.95 4.03 2nopA1 SER 336 HB3 0.00 0.00 0.11 -0.04 3.93 4.00 2nopA1 LEU 337 H -0.04 0.27 -0.72 -0.55 8.37 7.34 2nopA1 LEU 337 HA 0.04 0.18 0.83 -0.75 4.35 4.65 2nopA1 LEU 337 HB2 -0.05 0.11 0.05 -0.04 1.64 1.71 2nopA1 LEU 337 HB3 0.11 -0.06 0.16 -0.04 1.64 1.81 2nopA1 LEU 337 HG -0.08 -0.12 -0.20 -0.04 1.64 1.21 2nopA1 LEU 337 HD13 -0.47 0.05 -0.09 -0.04 0.93 0.38 2nopA1 LEU 337 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 2nopA1 GLY 338 H 0.01 0.54 -0.20 -0.55 8.43 8.23 2nopA1 GLY 338 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 2nopA1 GLY 338 HA3 0.04 -0.09 0.61 -0.51 4.01 4.06 2nopA1 GLY 339 H -0.01 0.39 -0.18 -0.55 8.43 8.08 2nopA1 GLY 339 HA2 0.03 -0.07 0.48 -0.51 4.01 3.94 2nopA1 GLY 339 HA3 -0.02 0.16 0.24 -0.51 4.01 3.87 2nopA1 VAL 340 H 0.03 0.62 0.21 -0.55 8.24 8.55 2nopA1 VAL 340 HA 0.01 0.01 0.46 -0.75 4.13 3.86 2nopA1 VAL 340 HB 0.07 -0.07 0.16 -0.04 2.12 2.23 2nopA1 VAL 340 HG13 0.03 0.00 -0.02 -0.04 0.97 0.95 2nopA1 VAL 340 HG23 0.20 0.08 0.10 -0.04 0.95 1.28 2nopA1 GLY 341 H -0.12 0.49 -0.27 -0.55 8.43 7.98 2nopA1 GLY 341 HA2 -0.23 -0.31 0.38 -0.51 4.01 3.33 2nopA1 GLY 341 HA3 -0.05 0.13 0.71 -0.51 4.01 4.28 2nopA1 PHE 342 H -0.19 -0.07 0.08 -0.55 8.34 7.60 2nopA1 PHE 342 HA -0.02 0.10 0.48 -0.75 4.62 4.43 2nopA1 PHE 342 HB2 -0.00 0.08 0.02 -0.04 3.15 3.21 2nopA1 PHE 342 HB3 -0.00 -0.00 0.07 -0.04 3.06 3.08 2nopA1 PHE 342 HD2 -0.02 0.05 -0.01 -0.04 7.28 7.26 2nopA1 PHE 342 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.27 2nopA1 PHE 342 HZ -0.03 0.16 0.04 -0.04 7.32 7.45 2nopA1 ALA 343 H 0.16 0.09 0.11 -0.55 8.40 8.22 2nopA1 ALA 343 HA 0.07 0.06 0.36 -0.75 4.34 4.08 2nopA1 ALA 343 HB3 0.05 0.02 0.08 -0.04 1.41 1.51 2nopA1 GLU 344 H 0.03 0.09 0.15 -0.55 8.60 8.34 2nopA1 GLU 344 HA 0.03 0.02 0.43 -0.75 4.29 4.02 2nopA1 GLU 344 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 2nopA1 GLU 344 HB3 0.01 -0.00 0.02 -0.04 1.99 1.97 2nopA1 GLU 344 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 2nopA1 GLU 344 HG3 0.02 0.01 0.11 -0.04 2.34 2.45 2nopA1 GLY 345 H 0.01 0.09 0.17 -0.55 8.43 8.16 2nopA1 GLY 345 HA2 -0.03 -0.04 0.31 -0.51 4.01 3.74 2nopA1 GLY 345 HA3 -0.04 0.09 0.42 -0.51 4.01 3.97 2nopA1 VAL 346 H -0.00 0.40 -0.23 -0.55 8.24 7.85 2nopA1 VAL 346 HA -0.19 0.11 0.93 -0.75 4.13 4.22 2nopA1 VAL 346 HB 0.01 0.09 0.03 -0.04 2.12 2.21 2nopA1 VAL 346 HG13 -0.11 -0.00 -0.10 -0.04 0.97 0.72 2nopA1 VAL 346 HG23 -0.08 0.05 -0.21 -0.04 0.95 0.67 2nopA1 THR 347 H -0.11 0.14 0.15 -0.55 8.28 7.91 2nopA1 THR 347 HA -0.07 0.18 0.65 -0.75 4.39 4.40 2nopA1 THR 347 HB -0.05 -0.07 0.18 -0.04 4.32 4.34 2nopA1 THR 347 HG23 -0.03 0.06 0.02 -0.04 1.22 1.22 2nopA1 MET 348 H -0.09 0.17 0.21 -0.55 8.47 8.21 2nopA1 MET 348 HA -0.83 0.21 0.49 -0.75 4.52 3.63 2nopA1 MET 348 HB2 0.17 -0.00 0.21 -0.04 2.15 2.48 2nopA1 MET 348 HB3 -0.01 -0.06 0.18 -0.04 2.03 2.09 2nopA1 MET 348 HG2 -0.01 -0.03 -0.06 -0.04 2.63 2.48 2nopA1 MET 348 HG3 0.22 0.26 0.28 -0.04 2.56 3.28 2nopA1 MET 348 HE3 0.05 0.03 0.09 -0.04 2.10 2.24 2nopA1 GLY 349 H -0.08 0.05 -0.05 -0.55 8.43 7.80 2nopA1 GLY 349 HA2 -0.05 0.11 0.39 -0.51 4.01 3.94 2nopA1 GLY 349 HA3 -0.04 0.06 0.28 -0.51 4.01 3.81 2nopA1 HIS 350 H -0.02 0.02 -0.30 -0.55 8.41 7.56 2nopA1 HIS 350 HA -0.07 0.07 0.46 -0.75 4.63 4.34 2nopA1 HIS 350 HB2 -0.08 -0.05 0.13 -0.04 3.26 3.22 2nopA1 HIS 350 HB3 -0.15 0.06 0.16 -0.04 3.20 3.23 2nopA1 HIS 350 HD2 -0.08 0.04 -0.18 -0.04 6.97 6.70 2nopA1 HIS 350 HE1 0.00 0.01 0.02 -0.04 7.75 7.74 2nopA1 GLN 351 H -0.22 0.46 -0.08 -0.55 8.47 8.09 2nopA1 GLN 351 HA -0.09 0.10 0.44 -0.75 4.36 4.05 2nopA1 GLN 351 HB2 -0.56 0.01 0.12 -0.04 2.15 1.68 2nopA1 GLN 351 HB3 -0.38 0.18 0.20 -0.04 2.02 1.97 2nopA1 GLN 351 HG2 0.18 -0.01 0.02 -0.04 2.40 2.55 2nopA1 GLN 351 HG3 0.03 -0.08 -0.00 -0.04 2.39 2.30 2nopA1 GLN 351 HE21 0.02 0.54 0.12 -0.04 6.97 7.61 2nopA1 GLN 351 HE22 0.02 -0.18 0.10 -0.04 7.69 7.59 2nopA1 LEU 352 H -0.12 0.56 -0.16 -0.55 8.37 8.10 2nopA1 LEU 352 HA -0.02 0.02 0.47 -0.75 4.35 4.07 2nopA1 LEU 352 HB2 -0.05 0.09 0.19 -0.04 1.64 1.82 2nopA1 LEU 352 HB3 -0.03 -0.06 0.01 -0.04 1.64 1.53 2nopA1 LEU 352 HG -0.02 0.21 0.01 -0.04 1.64 1.80 2nopA1 LEU 352 HD13 -0.02 -0.04 -0.08 -0.04 0.93 0.74 2nopA1 LEU 352 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.81 2nopA1 LEU 353 H -0.11 0.46 -0.10 -0.55 8.37 8.07 2nopA1 LEU 353 HA -0.06 -0.01 0.43 -0.75 4.35 3.95 2nopA1 LEU 353 HB2 -0.09 0.01 0.15 -0.04 1.64 1.67 2nopA1 LEU 353 HB3 -0.21 0.15 0.19 -0.04 1.64 1.74 2nopA1 LEU 353 HG -0.11 0.01 -0.13 -0.04 1.64 1.36 2nopA1 LEU 353 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.87 2nopA1 LEU 353 HD23 -0.07 -0.00 0.01 -0.04 0.89 0.78 2nopA1 VAL 354 H -0.19 0.53 -0.16 -0.55 8.24 7.86 2nopA1 VAL 354 HA -0.11 -0.01 0.42 -0.75 4.13 3.68 2nopA1 VAL 354 HB -0.10 0.11 0.17 -0.04 2.12 2.26 2nopA1 VAL 354 HG13 -0.01 -0.01 -0.26 -0.04 0.97 0.66 2nopA1 VAL 354 HG23 -0.24 0.05 0.05 -0.04 0.95 0.77 2nopA1 GLN 355 H -0.04 0.58 -0.09 -0.55 8.47 8.37 2nopA1 GLN 355 HA 0.01 -0.02 0.45 -0.75 4.36 4.04 2nopA1 GLN 355 HB2 0.02 0.08 0.23 -0.04 2.15 2.43 2nopA1 GLN 355 HB3 0.05 -0.01 -0.03 -0.04 2.02 1.98 2nopA1 GLN 355 HG2 0.02 0.29 0.10 -0.04 2.40 2.78 2nopA1 GLN 355 HG3 0.07 -0.07 0.15 -0.04 2.39 2.50 2nopA1 GLN 355 HE21 0.10 0.54 0.27 -0.04 6.97 7.85 2nopA1 GLN 355 HE22 0.10 0.41 0.25 -0.04 7.69 8.41 2nopA1 LEU 356 H -0.02 0.66 -0.04 -0.55 8.37 8.42 2nopA1 LEU 356 HA 0.01 -0.01 0.41 -0.75 4.35 4.01 2nopA1 LEU 356 HB2 -0.02 0.12 0.19 -0.04 1.64 1.89 2nopA1 LEU 356 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.56 2nopA1 LEU 356 HG -0.00 0.19 0.08 -0.04 1.64 1.87 2nopA1 LEU 356 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2nopA1 LEU 356 HD23 0.02 -0.02 0.00 -0.04 0.89 0.85 2nopA1 GLU 357 H -0.04 0.67 -0.10 -0.55 8.60 8.58 2nopA1 GLU 357 HA -0.02 -0.02 0.46 -0.75 4.29 3.96 2nopA1 GLU 357 HB2 -0.07 0.14 0.16 -0.04 2.09 2.28 2nopA1 GLU 357 HB3 -0.07 -0.06 0.02 -0.04 1.99 1.84 2nopA1 GLU 357 HG2 -0.04 -0.07 0.03 -0.04 2.34 2.22 2nopA1 GLU 357 HG3 -0.05 0.09 0.08 -0.04 2.34 2.42 2nopA1 SER 358 H -0.03 0.56 -0.21 -0.55 8.46 8.23 2nopA1 SER 358 HA -0.05 -0.01 0.43 -0.75 4.49 4.10 2nopA1 SER 358 HB2 -0.01 0.13 0.14 -0.04 3.95 4.17 2nopA1 SER 358 HB3 -0.05 -0.12 0.02 -0.04 3.93 3.73 2nopA1 ILE 359 H 0.01 0.55 -0.15 -0.55 8.25 8.10 2nopA1 ILE 359 HA 0.04 -0.03 0.42 -0.75 4.18 3.85 2nopA1 ILE 359 HB 0.04 0.16 0.20 -0.04 1.89 2.24 2nopA1 ILE 359 HG12 0.07 -0.07 0.00 -0.04 1.49 1.45 2nopA1 ILE 359 HG13 0.05 0.06 0.04 -0.04 1.21 1.32 2nopA1 ILE 359 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.82 2nopA1 ILE 359 HD13 0.06 -0.03 -0.12 -0.04 0.88 0.75 2nopA1 ALA 360 H 0.02 0.67 -0.05 -0.55 8.40 8.50 2nopA1 ALA 360 HA 0.05 -0.01 0.37 -0.75 4.34 3.99 2nopA1 ALA 360 HB3 0.02 0.02 0.10 -0.04 1.41 1.52 2nopA1 ILE 361 H 0.03 0.62 -0.15 -0.55 8.25 8.20 2nopA1 ILE 361 HA 0.11 -0.01 0.42 -0.75 4.18 3.94 2nopA1 ILE 361 HB 0.00 0.11 0.15 -0.04 1.89 2.12 2nopA1 ILE 361 HG12 0.10 -0.05 0.03 -0.04 1.49 1.52 2nopA1 ILE 361 HG13 0.04 -0.01 0.06 -0.04 1.21 1.25 2nopA1 ILE 361 HG23 0.10 -0.02 -0.11 -0.04 0.93 0.86 2nopA1 ILE 361 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 2nopA1 THR 362 H 0.03 0.54 -0.21 -0.55 8.28 8.09 2nopA1 THR 362 HA 0.02 -0.01 0.36 -0.75 4.39 4.01 2nopA1 THR 362 HB 0.05 0.10 0.12 -0.04 4.32 4.55 2nopA1 THR 362 HG23 0.04 -0.02 -0.19 -0.04 1.22 1.01 2nopA1 ILE 363 H 0.09 0.62 -0.10 -0.55 8.25 8.31 2nopA1 ILE 363 HA 0.14 0.01 0.36 -0.75 4.18 3.93 2nopA1 ILE 363 HB 0.08 0.12 0.16 -0.04 1.89 2.20 2nopA1 ILE 363 HG12 0.11 -0.04 0.01 -0.04 1.49 1.53 2nopA1 ILE 363 HG13 0.10 0.06 0.05 -0.04 1.21 1.38 2nopA1 ILE 363 HG23 0.08 -0.02 -0.15 -0.04 0.93 0.80 2nopA1 ILE 363 HD13 0.08 -0.02 -0.08 -0.04 0.88 0.82 2nopA1 VAL 364 H 0.11 0.57 -0.06 -0.55 8.24 8.31 2nopA1 VAL 364 HA 0.07 0.02 0.42 -0.75 4.13 3.88 2nopA1 VAL 364 HB 0.09 0.07 0.11 -0.04 2.12 2.35 2nopA1 VAL 364 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.86 2nopA1 VAL 364 HG23 0.04 0.04 0.04 -0.04 0.95 1.04 2nopA1 TRP 365 H 0.29 0.65 -0.07 -0.55 7.97 8.30 2nopA1 TRP 365 HA 0.00 -0.01 0.41 -0.75 4.62 4.27 2nopA1 TRP 365 HB2 -0.02 0.10 0.16 -0.04 3.23 3.43 2nopA1 TRP 365 HB3 -0.02 0.02 0.16 -0.04 3.23 3.34 2nopA1 TRP 365 HD1 -0.11 -0.07 -0.24 -0.04 7.22 6.76 2nopA1 TRP 365 HE1 -0.14 0.63 0.29 -0.04 10.20 10.94 2nopA1 TRP 365 HE3 -0.02 0.00 0.01 -0.04 7.59 7.54 2nopA1 TRP 365 HZ2 -0.15 0.04 0.02 -0.04 7.44 7.31 2nopA1 TRP 365 HZ3 -0.11 -0.04 -0.02 -0.04 7.13 6.92 2nopA1 TRP 365 HH2 -0.28 -0.06 -0.01 -0.04 7.19 6.80 2nopA1 SER 366 H 0.32 0.69 -0.05 -0.55 8.46 8.88 2nopA1 SER 366 HA 0.40 -0.02 0.42 -0.75 4.49 4.54 2nopA1 SER 366 HB2 0.32 -0.02 0.14 -0.04 3.95 4.35 2nopA1 SER 366 HB3 0.30 0.08 0.12 -0.04 3.93 4.39 2nopA1 GLY 367 H 0.21 0.59 -0.19 -0.55 8.43 8.49 2nopA1 GLY 367 HA2 0.21 -0.00 0.34 -0.51 4.01 4.05 2nopA1 GLY 367 HA3 0.13 0.10 0.29 -0.51 4.01 4.03 2nopA1 VAL 368 H 0.09 0.65 -0.09 -0.55 8.24 8.35 2nopA1 VAL 368 HA 0.08 0.00 0.42 -0.75 4.13 3.88 2nopA1 VAL 368 HB -0.11 0.13 0.18 -0.04 2.12 2.29 2nopA1 VAL 368 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.73 2nopA1 VAL 368 HG23 -0.05 0.03 0.06 -0.04 0.95 0.95 2nopA1 VAL 369 H 0.09 0.60 -0.07 -0.55 8.24 8.32 2nopA1 VAL 369 HA 0.07 0.00 0.37 -0.75 4.13 3.82 2nopA1 VAL 369 HB 0.17 0.08 0.09 -0.04 2.12 2.42 2nopA1 VAL 369 HG13 0.06 -0.05 -0.23 -0.04 0.97 0.71 2nopA1 VAL 369 HG23 -0.07 0.09 -0.03 -0.04 0.95 0.90 2nopA1 ALA 370 H 0.41 0.72 -0.14 -0.55 8.40 8.84 2nopA1 ALA 370 HA 0.46 -0.06 0.39 -0.75 4.34 4.39 2nopA1 ALA 370 HB3 0.39 0.03 0.13 -0.04 1.41 1.92 2nopA1 PHE 371 H 0.40 0.63 -0.17 -0.55 8.34 8.64 2nopA1 PHE 371 HA 0.28 -0.01 0.35 -0.75 4.62 4.48 2nopA1 PHE 371 HB2 0.13 0.09 0.14 -0.04 3.15 3.46 2nopA1 PHE 371 HB3 0.10 0.12 0.15 -0.04 3.06 3.39 2nopA1 PHE 371 HD2 0.09 0.03 -0.07 -0.04 7.28 7.29 2nopA1 PHE 371 HE2 0.07 -0.00 -0.04 -0.04 7.38 7.38 2nopA1 PHE 371 HZ 0.06 -0.01 -0.02 -0.04 7.32 7.31 2nopA1 ILE 372 H 0.24 0.53 -0.21 -0.55 8.25 8.26 2nopA1 ILE 372 HA 0.05 -0.02 0.40 -0.75 4.18 3.87 2nopA1 ILE 372 HB 0.09 0.15 0.18 -0.04 1.89 2.27 2nopA1 ILE 372 HG12 0.09 -0.06 0.01 -0.04 1.49 1.49 2nopA1 ILE 372 HG13 0.18 0.09 0.05 -0.04 1.21 1.49 2nopA1 ILE 372 HG23 0.03 -0.03 -0.11 -0.04 0.93 0.78 2nopA1 ILE 372 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.74 2nopA1 GLY 373 H 0.12 0.71 -0.07 -0.55 8.43 8.65 2nopA1 GLY 373 HA2 0.04 -0.03 0.37 -0.51 4.01 3.88 2nopA1 GLY 373 HA3 0.05 0.06 0.34 -0.51 4.01 3.95 2nopA1 TYR 374 H 0.06 0.75 0.01 -0.55 8.29 8.57 2nopA1 TYR 374 HA 0.06 -0.01 0.42 -0.75 4.56 4.27 2nopA1 TYR 374 HB2 -0.09 0.12 0.09 -0.04 3.06 3.13 2nopA1 TYR 374 HB3 -0.10 -0.05 0.01 -0.04 2.98 2.80 2nopA1 TYR 374 HD2 -0.09 -0.02 -0.14 -0.04 7.15 6.86 2nopA1 TYR 374 HE2 -0.49 0.01 -0.03 -0.04 6.85 6.30 2nopA1 LYS 375 H -0.07 0.59 -0.21 -0.55 8.42 8.18 2nopA1 LYS 375 HA -0.10 -0.01 0.48 -0.75 4.32 3.94 2nopA1 LYS 375 HB2 -0.21 0.17 0.18 -0.04 1.87 1.98 2nopA1 LYS 375 HB3 -0.12 -0.06 0.00 -0.04 1.79 1.57 2nopA1 LYS 375 HG2 -0.72 -0.00 0.04 -0.04 1.46 0.73 2nopA1 LYS 375 HG3 -0.94 -0.01 -0.01 -0.04 1.46 0.46 2nopA1 LYS 375 HD2 -0.11 -0.01 0.00 -0.04 1.69 1.53 2nopA1 LYS 375 HD3 -0.14 -0.05 0.04 -0.04 1.68 1.49 2nopA1 LYS 375 HE2 -0.17 -0.01 -0.02 -0.04 2.99 2.75 2nopA1 LYS 375 HE3 -0.18 0.01 -0.01 -0.04 2.99 2.78 2nopA1 LEU 376 H 0.01 0.64 -0.10 -0.55 8.37 8.37 2nopA1 LEU 376 HA 0.01 0.02 0.40 -0.75 4.35 4.03 2nopA1 LEU 376 HB2 0.02 0.05 0.11 -0.04 1.64 1.77 2nopA1 LEU 376 HB3 0.03 0.11 0.14 -0.04 1.64 1.89 2nopA1 LEU 376 HG 0.03 -0.04 -0.19 -0.04 1.64 1.40 2nopA1 LEU 376 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2nopA1 LEU 376 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2nopA1 ALA 377 H 0.06 0.53 -0.18 -0.55 8.40 8.27 2nopA1 ALA 377 HA 0.06 -0.00 0.43 -0.75 4.34 4.08 2nopA1 ALA 377 HB3 0.11 0.02 0.12 -0.04 1.41 1.61 2nopA1 ASP 378 H 0.04 0.64 -0.13 -0.55 8.40 8.40 2nopA1 ASP 378 HA 0.02 -0.20 0.40 -0.75 4.63 4.09 2nopA1 ASP 378 HB2 -0.00 0.16 0.17 -0.04 2.71 3.00 2nopA1 ASP 378 HB3 -0.02 0.13 0.12 -0.04 2.70 2.88 2nopA1 LEU 379 H 0.01 0.48 -0.31 -0.55 8.37 8.00 2nopA1 LEU 379 HA 0.00 0.07 0.57 -0.75 4.35 4.24 2nopA1 LEU 379 HB2 0.01 0.08 0.12 -0.04 1.64 1.80 2nopA1 LEU 379 HB3 0.01 -0.06 0.06 -0.04 1.64 1.61 2nopA1 LEU 379 HG -0.01 0.09 0.03 -0.04 1.64 1.71 2nopA1 LEU 379 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 2nopA1 LEU 379 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 2nopA1 THR 380 H 0.02 0.20 -0.32 -0.55 8.28 7.64 2nopA1 THR 380 HA 0.01 0.14 0.82 -0.75 4.39 4.60 2nopA1 THR 380 HB 0.03 -0.05 0.14 -0.04 4.32 4.40 2nopA1 THR 380 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.11 2nopA1 VAL 381 H 0.03 0.56 0.20 -0.55 8.24 8.48 2nopA1 VAL 381 HA 0.02 0.20 0.96 -0.75 4.13 4.56 2nopA1 VAL 381 HB 0.04 -0.06 0.07 -0.04 2.12 2.12 2nopA1 VAL 381 HG13 0.03 -0.03 -0.16 -0.04 0.97 0.78 2nopA1 VAL 381 HG23 0.05 0.04 -0.17 -0.04 0.95 0.83 2nopA1 GLY 382 H 0.02 0.23 0.12 -0.55 8.43 8.26 2nopA1 GLY 382 HA2 0.01 0.08 0.47 -0.51 4.01 4.05 2nopA1 GLY 382 HA3 0.01 0.17 0.68 -0.51 4.01 4.36 2nopA1 LEU 383 H -0.00 0.10 0.15 -0.55 8.37 8.07 2nopA1 LEU 383 HA 0.02 0.05 0.56 -0.75 4.35 4.23 2nopA1 LEU 383 HB2 -0.03 -0.03 0.21 -0.04 1.64 1.75 2nopA1 LEU 383 HB3 -0.05 0.10 -0.02 -0.04 1.64 1.63 2nopA1 LEU 383 HG 0.03 -0.04 0.04 -0.04 1.64 1.63 2nopA1 LEU 383 HD13 -0.05 0.00 -0.01 -0.04 0.93 0.83 2nopA1 LEU 383 HD23 0.09 -0.01 0.01 -0.04 0.89 0.94 2nopA1 ARG 384 H -0.03 0.02 0.10 -0.55 8.46 8.00 2nopA1 ARG 384 HA -0.04 0.24 0.57 -0.75 4.34 4.36 2nopA1 ARG 384 HB2 -0.03 0.09 0.08 -0.04 1.90 1.99 2nopA1 ARG 384 HB3 -0.04 -0.00 0.15 -0.04 1.80 1.86 2nopA1 ARG 384 HG2 -0.02 -0.13 0.10 -0.04 1.67 1.58 2nopA1 ARG 384 HG3 -0.02 0.06 -0.06 -0.04 1.67 1.61 2nopA1 ARG 384 HD2 -0.03 0.04 0.03 -0.04 3.22 3.22 2nopA1 ARG 384 HD3 -0.03 -0.03 0.05 -0.04 3.22 3.16 2nopA1 VAL 385 H -0.02 0.45 0.15 -0.55 8.24 8.26 2nopA1 VAL 385 HA 0.01 -0.03 0.28 -0.75 4.13 3.63 2nopA1 VAL 385 HB -0.02 0.07 -0.35 -0.04 2.12 1.78 2nopA1 VAL 385 HG13 -0.02 0.04 0.06 -0.04 0.97 1.01 2nopA1 VAL 385 HG23 0.00 -0.05 -0.12 -0.04 0.95 0.74 2nopA1 PRO 386 HA 0.00 0.16 0.21 -0.51 4.44 4.31 2nopA1 PRO 386 HB2 0.01 -0.01 0.09 -0.04 2.28 2.33 2nopA1 PRO 386 HB3 0.01 0.09 0.08 -0.04 2.02 2.16 2nopA1 PRO 386 HG2 0.02 -0.00 0.08 -0.04 2.03 2.09 2nopA1 PRO 386 HG3 0.03 -0.00 0.09 -0.04 2.03 2.11 2nopA1 PRO 386 HD2 0.03 0.02 0.16 -0.04 3.68 3.84 2nopA1 PRO 386 HD3 0.02 0.17 0.15 -0.04 3.65 3.96