============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 8 0.840 44.609 80.015 168.084 -99.200 -91.000 PHE 17 1.000 24.432 80.515 144.151 -99.200 -91.000 HIS 18 0.900 31.613 83.101 143.971 -99.200 -91.000 TRP 24 1.040 15.791 82.904 130.892 -99.200 -91.000 TRP6 24 1.020 16.846 80.847 131.342 -99.200 -91.000 PHE 27 1.000 8.477 85.860 123.484 -99.200 -91.000 TRP 33 1.040 8.198 86.457 135.374 -99.200 -91.000 TRP6 33 1.020 9.519 88.362 135.771 -99.200 -91.000 TRP 38 1.040 -2.796 97.423 129.788 -99.200 -91.000 TRP6 38 1.020 -5.045 97.045 130.398 -99.200 -91.000 TYR 58 0.840 20.424 78.603 135.641 -99.200 -91.000 PHE 112 1.000 43.526 78.866 176.555 -99.200 -91.000 TYR 122 0.840 29.892 80.131 167.014 -99.200 -91.000 PHE 124 1.000 35.211 72.094 161.979 -99.200 -91.000 TYR 131 0.840 29.606 73.926 152.890 -99.200 -91.000 HIS 137 0.900 21.751 83.587 147.777 -99.200 -91.000 PHE 144 1.000 14.118 84.925 141.481 -99.200 -91.000 TYR 185 0.840 36.191 81.056 165.004 -99.200 -91.000 PHE 274 1.000 94.738 39.930 252.758 -99.200 -91.000 PHE 292 1.000 107.454 39.595 292.999 -99.200 -91.000 TYR 312 0.840 85.955 50.699 271.517 -99.200 -91.000 HIS 316 0.900 86.251 54.133 271.457 -99.200 -91.000 TYR 321 0.840 90.935 46.720 270.799 -99.200 -91.000 TYR 344 0.840 97.244 48.147 281.630 -99.200 -91.000 TRP 351 1.040 96.169 46.799 272.521 -99.200 -91.000 TRP6 351 1.020 95.231 45.401 270.893 -99.200 -91.000 HIS 388 0.900 72.451 67.772 227.776 -99.200 -91.000 PHE 433 1.000 58.003 78.468 160.174 -99.200 -91.000 PHE 437 1.000 54.138 77.920 154.254 -99.200 -91.000 TYR 445 0.840 54.764 80.923 145.417 -99.200 -91.000 TYR 475 0.840 50.951 63.900 139.515 -99.200 -91.000 TYR 478 0.840 42.937 65.894 138.566 -99.200 -91.000 PHE 513 1.000 55.895 75.493 158.260 -99.200 -91.000 TYR 519 0.840 53.567 63.467 162.575 -99.200 -91.000 PHE 523 1.000 58.020 64.470 159.886 -99.200 -91.000 TRP 529 1.040 58.867 61.740 150.608 -99.200 -91.000 TRP6 529 1.020 58.303 64.011 150.376 -99.200 -91.000 PHE 533 1.000 58.174 65.467 145.928 -99.200 -91.000 TRP 542 1.040 54.863 61.476 138.816 -99.200 -91.000 TRP6 542 1.020 55.738 63.160 140.211 -99.200 -91.000 PHE 546 1.000 52.474 59.951 144.131 -99.200 -91.000 PHE 566 1.000 52.034 73.984 154.713 -99.200 -91.000 TYR 579 0.840 51.995 76.833 146.882 -99.200 -91.000 PHE 601 1.000 47.930 77.575 142.249 -99.200 -91.000 TRP 602 1.040 49.416 75.443 138.271 -99.200 -91.000 TRP6 602 1.020 51.250 74.434 137.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ciiA1 GLU 23 HA 0.03 -0.02 0.19 -0.75 4.29 3.73 1ciiA1 GLU 23 HB2 0.03 -0.01 0.06 -0.04 2.09 2.13 1ciiA1 GLU 23 HB3 0.05 0.04 0.04 -0.04 1.99 2.08 1ciiA1 GLU 23 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.30 1ciiA1 GLU 23 HG3 0.04 0.08 -0.05 -0.04 2.34 2.37 1ciiA1 ILE 24 H 0.06 0.16 0.05 -0.55 8.25 7.97 1ciiA1 ILE 24 HA 0.10 -0.02 0.34 -0.75 4.18 3.85 1ciiA1 ILE 24 HB 0.05 0.27 0.14 -0.04 1.89 2.31 1ciiA1 ILE 24 HG12 0.03 -0.07 -0.05 -0.04 1.49 1.36 1ciiA1 ILE 24 HG13 0.04 -0.01 -0.11 -0.04 1.21 1.10 1ciiA1 ILE 24 HG23 0.06 -0.03 -0.03 -0.04 0.93 0.89 1ciiA1 ILE 24 HD13 0.01 0.01 -0.21 -0.04 0.88 0.65 1ciiA1 MET 25 H 0.10 0.19 -0.71 -0.55 8.47 7.51 1ciiA1 MET 25 HA 0.27 0.19 0.91 -0.75 4.52 5.14 1ciiA1 MET 25 HB2 0.13 0.07 -0.07 -0.04 2.15 2.24 1ciiA1 MET 25 HB3 0.22 -0.16 0.08 -0.04 2.03 2.12 1ciiA1 MET 25 HG2 0.18 0.05 -0.24 -0.04 2.63 2.59 1ciiA1 MET 25 HG3 0.09 0.06 -0.07 -0.04 2.56 2.61 1ciiA1 MET 25 HE3 0.34 0.00 0.00 -0.04 2.10 2.41 1ciiA1 ALA 26 H 0.19 0.03 0.14 -0.55 8.40 8.21 1ciiA1 ALA 26 HA 0.05 0.27 0.90 -0.75 4.34 4.81 1ciiA1 ALA 26 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 1ciiA1 VAL 27 H 0.21 -0.05 0.09 -0.55 8.24 7.94 1ciiA1 VAL 27 HA 0.30 0.01 0.34 -0.75 4.13 4.03 1ciiA1 VAL 27 HB 0.16 0.11 0.10 -0.04 2.12 2.44 1ciiA1 VAL 27 HG13 0.13 -0.04 -0.33 -0.04 0.97 0.69 1ciiA1 VAL 27 HG23 0.10 0.13 -0.24 -0.04 0.95 0.90 1ciiA1 ASP 28 H 0.03 0.23 -0.74 -0.55 8.40 7.37 1ciiA1 ASP 28 HA 0.06 0.15 0.55 -0.75 4.63 4.63 1ciiA1 ASP 28 HB2 0.06 0.04 0.10 -0.04 2.71 2.87 1ciiA1 ASP 28 HB3 0.05 0.05 0.12 -0.04 2.70 2.88 1ciiA1 ILE 29 H -0.15 -0.19 -0.21 -0.55 8.25 7.15 1ciiA1 ILE 29 HA -0.11 0.22 0.35 -0.75 4.18 3.88 1ciiA1 ILE 29 HB -1.08 -0.08 -0.04 -0.04 1.89 0.64 1ciiA1 ILE 29 HG12 -0.11 0.08 -0.03 -0.04 1.49 1.40 1ciiA1 ILE 29 HG13 -0.16 -0.09 0.00 -0.04 1.21 0.92 1ciiA1 ILE 29 HG23 -0.23 -0.06 0.06 -0.04 0.93 0.66 1ciiA1 ILE 29 HD13 -0.22 -0.00 0.00 -0.04 0.88 0.62 1ciiA1 TYR 30 H -0.08 0.07 -0.00 -0.55 8.29 7.73 1ciiA1 TYR 30 HA 0.07 -0.07 0.32 -0.75 4.56 4.13 1ciiA1 TYR 30 HB2 0.07 0.30 0.15 -0.04 3.06 3.54 1ciiA1 TYR 30 HB3 0.06 -0.05 0.07 -0.04 2.98 3.02 1ciiA1 TYR 30 HD2 0.06 0.09 -0.05 -0.04 7.15 7.20 1ciiA1 TYR 30 HE2 0.04 -0.09 0.00 -0.04 6.85 6.76 1ciiA1 VAL 31 H 0.11 0.70 -1.11 -0.55 8.24 7.39 1ciiA1 VAL 31 HA 0.12 -0.02 0.71 -0.75 4.13 4.19 1ciiA1 VAL 31 HB 0.11 0.26 0.10 -0.04 2.12 2.55 1ciiA1 VAL 31 HG13 0.14 -0.04 -0.03 -0.04 0.97 0.99 1ciiA1 VAL 31 HG23 0.17 0.01 -0.02 -0.04 0.95 1.06 1ciiA1 ASN 32 H 0.07 0.01 0.01 -0.55 8.53 8.07 1ciiA1 ASN 32 HA 0.03 -0.03 0.30 -0.75 4.76 4.30 1ciiA1 ASN 32 HB2 0.03 0.08 0.12 -0.04 2.88 3.06 1ciiA1 ASN 32 HB3 0.04 -0.09 -0.05 -0.04 2.79 2.65 1ciiA1 ASN 32 HD21 0.09 -0.01 -0.17 -0.04 7.03 6.89 1ciiA1 ASN 32 HD22 0.06 0.16 -0.19 -0.04 7.74 7.74 1ciiA1 PRO 33 HA -0.13 0.08 0.52 -0.51 4.44 4.40 1ciiA1 PRO 33 HB2 -0.07 0.13 -0.12 -0.04 2.28 2.18 1ciiA1 PRO 33 HB3 0.03 -0.06 0.04 -0.04 2.02 1.99 1ciiA1 PRO 33 HG2 0.07 0.02 -0.07 -0.04 2.03 2.01 1ciiA1 PRO 33 HG3 0.09 -0.06 -0.26 -0.04 2.03 1.76 1ciiA1 PRO 33 HD2 0.01 0.07 0.04 -0.04 3.68 3.76 1ciiA1 PRO 33 HD3 0.05 0.01 -0.28 -0.04 3.65 3.39 1ciiA1 PRO 34 HA -0.19 -0.04 0.21 -0.51 4.44 3.91 1ciiA1 PRO 34 HB2 -0.24 -0.00 -0.05 -0.04 2.28 1.94 1ciiA1 PRO 34 HB3 -0.34 0.05 0.11 -0.04 2.02 1.79 1ciiA1 PRO 34 HG2 -0.61 0.06 0.03 -0.04 2.03 1.48 1ciiA1 PRO 34 HG3 -0.93 0.04 0.10 -0.04 2.03 1.19 1ciiA1 PRO 34 HD2 -1.07 0.04 0.17 -0.04 3.68 2.78 1ciiA1 PRO 34 HD3 -0.71 0.12 0.22 -0.04 3.65 3.23 1ciiA1 ARG 35 H -0.09 -0.05 0.11 -0.55 8.46 7.88 1ciiA1 ARG 35 HA -0.06 0.28 0.95 -0.75 4.34 4.75 1ciiA1 ARG 35 HB2 -0.03 0.10 -0.02 -0.04 1.90 1.91 1ciiA1 ARG 35 HB3 -0.04 -0.17 0.10 -0.04 1.80 1.65 1ciiA1 ARG 35 HG2 -0.02 0.01 -0.24 -0.04 1.67 1.38 1ciiA1 ARG 35 HG3 -0.02 0.05 -0.03 -0.04 1.67 1.63 1ciiA1 ARG 35 HD2 -0.00 0.03 -0.05 -0.04 3.22 3.15 1ciiA1 ARG 35 HD3 -0.01 -0.06 -0.08 -0.04 3.22 3.03 1ciiA1 VAL 36 H -0.07 0.01 0.09 -0.55 8.24 7.72 1ciiA1 VAL 36 HA -0.11 -0.02 0.35 -0.75 4.13 3.60 1ciiA1 VAL 36 HB -0.05 0.36 0.25 -0.04 2.12 2.64 1ciiA1 VAL 36 HG13 -0.04 -0.04 -0.12 -0.04 0.97 0.73 1ciiA1 VAL 36 HG23 -0.07 -0.03 -0.31 -0.04 0.95 0.50 1ciiA1 ASP 37 H -0.09 0.08 0.07 -0.55 8.40 7.91 1ciiA1 ASP 37 HA -0.03 0.19 0.78 -0.75 4.63 4.81 1ciiA1 ASP 37 HB2 -0.01 -0.05 0.08 -0.04 2.71 2.69 1ciiA1 ASP 37 HB3 0.04 0.09 -0.02 -0.04 2.70 2.76 1ciiA1 VAL 38 H -0.07 0.14 0.10 -0.55 8.24 7.86 1ciiA1 VAL 38 HA -0.02 0.09 0.54 -0.75 4.13 3.99 1ciiA1 VAL 38 HB -0.06 0.00 0.02 -0.04 2.12 2.04 1ciiA1 VAL 38 HG13 -0.02 0.02 -0.00 -0.04 0.97 0.93 1ciiA1 VAL 38 HG23 -0.14 0.00 -0.05 -0.04 0.95 0.72 1ciiA1 PHE 39 H 0.06 0.08 0.08 -0.55 8.34 8.01 1ciiA1 PHE 39 HA -0.06 0.04 0.33 -0.75 4.62 4.18 1ciiA1 PHE 39 HB2 -0.07 -0.00 0.09 -0.04 3.15 3.12 1ciiA1 PHE 39 HB3 -0.48 -0.03 0.09 -0.04 3.06 2.60 1ciiA1 PHE 39 HD2 -0.09 -0.06 -0.15 -0.04 7.28 6.94 1ciiA1 PHE 39 HE2 0.06 -0.05 -0.13 -0.04 7.38 7.23 1ciiA1 PHE 39 HZ 0.08 -0.01 -0.08 -0.04 7.32 7.28 1ciiA1 HIS 40 H -0.24 0.15 0.16 -0.55 8.41 7.94 1ciiA1 HIS 40 HA -0.18 0.02 0.52 -0.75 4.63 4.24 1ciiA1 HIS 40 HB2 -0.26 -0.00 0.16 -0.04 3.26 3.12 1ciiA1 HIS 40 HB3 -0.16 0.01 -0.01 -0.04 3.20 3.00 1ciiA1 HIS 40 HD2 -0.07 -0.02 -0.02 -0.04 6.97 6.82 1ciiA1 HIS 40 HE1 -0.05 -0.04 -0.03 -0.04 7.75 7.58 1ciiA1 GLY 41 H -0.08 0.08 0.09 -0.55 8.43 7.97 1ciiA1 GLY 41 HA2 -0.10 0.18 0.56 -0.51 4.01 4.14 1ciiA1 GLY 41 HA3 0.12 -0.07 0.27 -0.51 4.01 3.83 1ciiA1 THR 42 H 0.04 0.05 0.05 -0.55 8.28 7.87 1ciiA1 THR 42 HA -0.02 -0.00 0.35 -0.75 4.39 3.97 1ciiA1 THR 42 HB -0.00 0.22 0.51 -0.04 4.32 5.01 1ciiA1 THR 42 HG23 -0.06 0.01 -0.05 -0.04 1.22 1.08 1ciiA1 PRO 43 HA -0.07 0.06 0.37 -0.51 4.44 4.28 1ciiA1 PRO 43 HB2 -0.12 0.04 -0.06 -0.04 2.28 2.10 1ciiA1 PRO 43 HB3 -0.11 0.05 0.08 -0.04 2.02 1.99 1ciiA1 PRO 43 HG2 -0.05 0.05 0.06 -0.04 2.03 2.05 1ciiA1 PRO 43 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 1ciiA1 PRO 43 HD2 -0.05 0.14 0.15 -0.04 3.68 3.88 1ciiA1 PRO 43 HD3 -0.01 -0.07 0.23 -0.04 3.65 3.77 1ciiA1 PRO 44 HA -0.57 0.12 0.58 -0.51 4.44 4.06 1ciiA1 PRO 44 HB2 -2.03 -0.06 -0.01 -0.04 2.28 0.13 1ciiA1 PRO 44 HB3 -1.61 -0.00 0.02 -0.04 2.02 0.40 1ciiA1 PRO 44 HG2 -0.81 -0.00 0.03 -0.04 2.03 1.20 1ciiA1 PRO 44 HG3 -1.23 0.13 0.01 -0.04 2.03 0.90 1ciiA1 PRO 44 HD2 -0.26 0.07 0.18 -0.04 3.68 3.63 1ciiA1 PRO 44 HD3 -0.19 0.10 0.18 -0.04 3.65 3.70 1ciiA1 ALA 45 H -0.47 0.18 -0.01 -0.55 8.40 7.55 1ciiA1 ALA 45 HA -0.30 0.19 0.75 -0.75 4.34 4.23 1ciiA1 ALA 45 HB3 -0.15 0.02 0.05 -0.04 1.41 1.28 1ciiA1 TRP 46 H -0.75 0.19 -0.17 -0.55 7.97 6.70 1ciiA1 TRP 46 HA -0.02 -0.06 0.28 -0.75 4.62 4.07 1ciiA1 TRP 46 HB2 -0.03 -0.01 0.08 -0.04 3.23 3.23 1ciiA1 TRP 46 HB3 0.00 -0.11 0.05 -0.04 3.23 3.13 1ciiA1 TRP 46 HD1 -0.03 0.03 -0.04 -0.04 7.22 7.15 1ciiA1 TRP 46 HE1 0.04 0.09 -0.04 -0.04 10.20 10.25 1ciiA1 TRP 46 HE3 -0.00 -0.09 0.00 -0.04 7.59 7.46 1ciiA1 TRP 46 HZ2 -0.04 0.04 0.01 -0.04 7.44 7.42 1ciiA1 TRP 46 HZ3 0.03 0.02 -0.46 -0.04 7.13 6.68 1ciiA1 TRP 46 HH2 -0.01 0.04 -0.05 -0.04 7.19 7.12 1ciiA1 SER 47 H 0.24 0.04 0.18 -0.55 8.46 8.37 1ciiA1 SER 47 HA 0.07 0.24 0.72 -0.75 4.49 4.77 1ciiA1 SER 47 HB2 0.10 -0.07 0.09 -0.04 3.95 4.03 1ciiA1 SER 47 HB3 0.06 -0.01 0.04 -0.04 3.93 3.98 1ciiA1 SER 48 H 0.20 -0.03 -0.01 -0.55 8.46 8.07 1ciiA1 SER 48 HA 0.10 0.10 0.56 -0.75 4.49 4.50 1ciiA1 SER 48 HB2 0.08 -0.01 0.01 -0.04 3.95 3.99 1ciiA1 SER 48 HB3 0.07 0.12 0.14 -0.04 3.93 4.21 1ciiA1 PHE 49 H 0.18 0.11 0.15 -0.55 8.34 8.23 1ciiA1 PHE 49 HA -0.01 0.05 0.35 -0.75 4.62 4.25 1ciiA1 PHE 49 HB2 -0.03 -0.06 0.04 -0.04 3.15 3.07 1ciiA1 PHE 49 HB3 -0.04 -0.01 -0.11 -0.04 3.06 2.87 1ciiA1 PHE 49 HD2 -0.04 -0.04 -0.01 -0.04 7.28 7.14 1ciiA1 PHE 49 HE2 -0.04 0.05 -0.12 -0.04 7.38 7.23 1ciiA1 PHE 49 HZ -0.04 0.18 -0.41 -0.04 7.32 7.01 1ciiA1 GLY 50 H 0.07 0.11 -0.39 -0.55 8.43 7.67 1ciiA1 GLY 50 HA2 -0.02 0.05 0.18 -0.51 4.01 3.71 1ciiA1 GLY 50 HA3 -0.13 -0.01 0.16 -0.51 4.01 3.52 1ciiA1 ASN 51 H 0.07 0.54 -0.39 -0.55 8.53 8.20 1ciiA1 ASN 51 HA 0.23 -0.18 0.24 -0.75 4.76 4.30 1ciiA1 ASN 51 HB2 0.06 0.44 -0.13 -0.04 2.88 3.20 1ciiA1 ASN 51 HB3 -0.01 0.14 -0.05 -0.04 2.79 2.83 1ciiA1 ASN 51 HD21 -0.10 0.07 0.10 -0.04 7.03 7.06 1ciiA1 ASN 51 HD22 -0.07 0.05 -0.04 -0.04 7.74 7.65 1ciiA1 LYS 52 H -0.16 0.16 -0.10 -0.55 8.42 7.76 1ciiA1 LYS 52 HA -0.25 0.29 1.09 -0.75 4.32 4.70 1ciiA1 LYS 52 HB2 -0.75 -0.03 0.04 -0.04 1.87 1.09 1ciiA1 LYS 52 HB3 -0.42 0.03 -0.04 -0.04 1.79 1.32 1ciiA1 LYS 52 HG2 -0.31 0.02 -0.08 -0.04 1.46 1.05 1ciiA1 LYS 52 HG3 -0.45 0.06 -0.21 -0.04 1.46 0.82 1ciiA1 LYS 52 HD2 -1.37 -0.03 -0.10 -0.04 1.69 0.15 1ciiA1 LYS 52 HD3 -0.42 -0.00 -0.05 -0.04 1.68 1.17 1ciiA1 LYS 52 HE2 -0.23 0.02 -0.06 -0.04 2.99 2.67 1ciiA1 LYS 52 HE3 -0.38 -0.06 -0.18 -0.04 2.99 2.33 1ciiA1 THR 53 H -0.15 -0.01 0.02 -0.55 8.28 7.59 1ciiA1 THR 53 HA -0.19 0.02 0.47 -0.75 4.39 3.94 1ciiA1 THR 53 HB -1.13 -0.08 0.12 -0.04 4.32 3.19 1ciiA1 THR 53 HG23 -0.14 0.01 -0.16 -0.04 1.22 0.89 1ciiA1 ILE 54 H -0.08 0.19 0.22 -0.55 8.25 8.03 1ciiA1 ILE 54 HA -0.05 0.20 0.34 -0.75 4.18 3.92 1ciiA1 ILE 54 HB 0.02 -0.07 0.16 -0.04 1.89 1.96 1ciiA1 ILE 54 HG12 0.01 0.03 0.09 -0.04 1.49 1.58 1ciiA1 ILE 54 HG13 0.04 0.02 0.05 -0.04 1.21 1.27 1ciiA1 ILE 54 HG23 0.07 0.00 -0.26 -0.04 0.93 0.70 1ciiA1 ILE 54 HD13 0.01 -0.00 0.02 -0.04 0.88 0.86 1ciiA1 TRP 55 H -0.32 0.05 -0.22 -0.55 7.97 6.92 1ciiA1 TRP 55 HA 0.00 0.08 0.66 -0.75 4.62 4.61 1ciiA1 TRP 55 HB2 0.02 -0.01 0.08 -0.04 3.23 3.28 1ciiA1 TRP 55 HB3 0.02 -0.12 0.05 -0.04 3.23 3.14 1ciiA1 TRP 55 HD1 0.04 0.07 0.16 -0.04 7.22 7.46 1ciiA1 TRP 55 HE1 0.10 0.06 -0.07 -0.04 10.20 10.24 1ciiA1 TRP 55 HE3 0.03 -0.03 -0.30 -0.04 7.59 7.25 1ciiA1 TRP 55 HZ2 0.06 0.01 -0.06 -0.04 7.44 7.42 1ciiA1 TRP 55 HZ3 0.02 -0.03 -0.05 -0.04 7.13 7.02 1ciiA1 TRP 55 HH2 -0.00 0.00 -0.04 -0.04 7.19 7.12 1ciiA1 GLY 56 H -0.56 0.28 -0.36 -0.55 8.43 7.25 1ciiA1 GLY 56 HA2 -0.19 -0.06 0.46 -0.51 4.01 3.71 1ciiA1 GLY 56 HA3 -0.39 0.28 0.35 -0.51 4.01 3.74 1ciiA1 GLY 57 H -0.02 0.05 0.15 -0.55 8.43 8.07 1ciiA1 GLY 57 HA2 0.01 -0.07 0.41 -0.51 4.01 3.85 1ciiA1 GLY 57 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 1ciiA1 ASN 58 H -0.07 -0.28 0.27 -0.55 8.53 7.91 1ciiA1 ASN 58 HA -0.03 0.06 0.51 -0.75 4.76 4.54 1ciiA1 ASN 58 HB2 -0.05 0.30 -0.30 -0.04 2.88 2.79 1ciiA1 ASN 58 HB3 -0.06 -0.00 -0.05 -0.04 2.79 2.64 1ciiA1 ASN 58 HD21 0.00 0.00 -0.22 -0.04 7.03 6.77 1ciiA1 ASN 58 HD22 -0.02 0.03 -0.08 -0.04 7.74 7.64 1ciiA1 GLU 59 H -0.19 -0.12 0.19 -0.55 8.60 7.95 1ciiA1 GLU 59 HA -0.46 0.08 0.35 -0.75 4.29 3.51 1ciiA1 GLU 59 HB2 -0.44 -0.08 0.16 -0.04 2.09 1.69 1ciiA1 GLU 59 HB3 -2.11 0.07 -0.01 -0.04 1.99 -0.10 1ciiA1 GLU 59 HG2 -0.39 0.01 0.12 -0.04 2.34 2.04 1ciiA1 GLU 59 HG3 -0.26 0.01 0.08 -0.04 2.34 2.13 1ciiA1 TRP 60 H -0.12 0.00 -0.24 -0.55 7.97 7.07 1ciiA1 TRP 60 HA 0.01 0.26 0.99 -0.75 4.62 5.13 1ciiA1 TRP 60 HB2 0.01 -0.02 0.06 -0.04 3.23 3.24 1ciiA1 TRP 60 HB3 0.01 0.02 0.16 -0.04 3.23 3.38 1ciiA1 TRP 60 HD1 0.01 0.01 -0.03 -0.04 7.22 7.17 1ciiA1 TRP 60 HE1 0.01 0.01 -0.02 -0.04 10.20 10.16 1ciiA1 TRP 60 HE3 0.01 0.04 -0.00 -0.04 7.59 7.60 1ciiA1 TRP 60 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 1ciiA1 TRP 60 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.09 1ciiA1 TRP 60 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.15 1ciiA1 VAL 61 H 0.01 0.75 -0.05 -0.55 8.24 8.40 1ciiA1 VAL 61 HA 0.08 0.19 0.91 -0.75 4.13 4.56 1ciiA1 VAL 61 HB 0.03 -0.02 0.11 -0.04 2.12 2.19 1ciiA1 VAL 61 HG13 0.05 -0.02 0.12 -0.04 0.97 1.07 1ciiA1 VAL 61 HG23 0.07 0.02 -0.21 -0.04 0.95 0.79 1ciiA1 ASP 62 H 0.03 -0.08 0.20 -0.55 8.40 8.01 1ciiA1 ASP 62 HA 0.01 0.28 0.83 -0.75 4.63 4.99 1ciiA1 ASP 62 HB2 0.03 -0.04 -0.08 -0.04 2.71 2.58 1ciiA1 ASP 62 HB3 0.02 -0.04 -0.00 -0.04 2.70 2.63 1ciiA1 ASP 63 H 0.04 -0.10 0.14 -0.55 8.40 7.93 1ciiA1 ASP 63 HA 0.10 -0.01 0.34 -0.75 4.63 4.31 1ciiA1 ASP 63 HB2 0.03 -0.07 0.16 -0.04 2.71 2.79 1ciiA1 ASP 63 HB3 0.07 0.09 0.15 -0.04 2.70 2.97 1ciiA1 SER 64 H 0.05 0.01 0.25 -0.55 8.46 8.22 1ciiA1 SER 64 HA 0.02 0.22 0.84 -0.75 4.49 4.82 1ciiA1 SER 64 HB2 -0.02 -0.12 0.13 -0.04 3.95 3.90 1ciiA1 SER 64 HB3 -0.06 0.01 -0.04 -0.04 3.93 3.80 1ciiA1 PRO 65 HA -1.13 -0.06 0.53 -0.51 4.44 3.26 1ciiA1 PRO 65 HB2 -0.33 0.01 0.04 -0.04 2.28 1.95 1ciiA1 PRO 65 HB3 -0.53 0.01 0.09 -0.04 2.02 1.55 1ciiA1 PRO 65 HG2 -0.14 0.01 0.21 -0.04 2.03 2.07 1ciiA1 PRO 65 HG3 -0.09 0.10 0.16 -0.04 2.03 2.17 1ciiA1 PRO 65 HD2 -0.07 0.09 0.25 -0.04 3.68 3.90 1ciiA1 PRO 65 HD3 -0.01 0.25 0.26 -0.04 3.65 4.10 1ciiA1 THR 66 H -0.37 0.05 0.23 -0.55 8.28 7.64 1ciiA1 THR 66 HA -0.12 0.20 0.49 -0.75 4.39 4.21 1ciiA1 THR 66 HB -0.08 -0.03 0.19 -0.04 4.32 4.36 1ciiA1 THR 66 HG23 -0.11 0.06 0.11 -0.04 1.22 1.24 1ciiA1 ARG 67 H -0.07 0.18 0.19 -0.55 8.46 8.20 1ciiA1 ARG 67 HA -0.07 0.17 0.36 -0.75 4.34 4.04 1ciiA1 ARG 67 HB2 -0.04 -0.05 0.19 -0.04 1.90 1.96 1ciiA1 ARG 67 HB3 -0.04 0.05 0.07 -0.04 1.80 1.84 1ciiA1 ARG 67 HG2 -0.05 0.02 0.11 -0.04 1.67 1.70 1ciiA1 ARG 67 HG3 -0.04 0.03 0.10 -0.04 1.67 1.72 1ciiA1 ARG 67 HD2 -0.03 0.00 0.04 -0.04 3.22 3.20 1ciiA1 ARG 67 HD3 -0.04 0.01 0.06 -0.04 3.22 3.21 1ciiA1 SER 68 H -0.05 0.10 -0.02 -0.55 8.46 7.94 1ciiA1 SER 68 HA -0.03 0.10 0.37 -0.75 4.49 4.17 1ciiA1 SER 68 HB2 -0.02 0.05 0.01 -0.04 3.95 3.96 1ciiA1 SER 68 HB3 -0.02 0.06 0.10 -0.04 3.93 4.02 1ciiA1 ASP 69 H -0.10 0.01 -0.38 -0.55 8.40 7.39 1ciiA1 ASP 69 HA -0.04 -0.04 0.35 -0.75 4.63 4.15 1ciiA1 ASP 69 HB2 -0.28 0.12 0.14 -0.04 2.71 2.66 1ciiA1 ASP 69 HB3 -0.34 0.09 -0.01 -0.04 2.70 2.40 1ciiA1 ILE 70 H -0.11 0.49 -0.31 -0.55 8.25 7.77 1ciiA1 ILE 70 HA -0.08 0.04 0.37 -0.75 4.18 3.75 1ciiA1 ILE 70 HB -0.07 0.03 0.16 -0.04 1.89 1.97 1ciiA1 ILE 70 HG12 -0.13 -0.10 -0.05 -0.04 1.49 1.17 1ciiA1 ILE 70 HG13 -0.13 0.36 -0.04 -0.04 1.21 1.36 1ciiA1 ILE 70 HG23 -0.06 0.00 -0.13 -0.04 0.93 0.71 1ciiA1 ILE 70 HD13 -0.08 0.03 -0.04 -0.04 0.88 0.75 1ciiA1 GLU 71 H -0.05 0.52 0.10 -0.55 8.60 8.63 1ciiA1 GLU 71 HA -0.03 0.01 0.31 -0.75 4.29 3.83 1ciiA1 GLU 71 HB2 -0.02 0.02 0.14 -0.04 2.09 2.19 1ciiA1 GLU 71 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 1ciiA1 GLU 71 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.34 1ciiA1 GLU 71 HG3 -0.03 0.10 0.08 -0.04 2.34 2.45 1ciiA1 LYS 72 H -0.02 0.53 -0.41 -0.55 8.42 7.96 1ciiA1 LYS 72 HA 0.01 0.01 0.41 -0.75 4.32 4.00 1ciiA1 LYS 72 HB2 0.01 0.08 0.19 -0.04 1.87 2.12 1ciiA1 LYS 72 HB3 0.03 -0.08 0.03 -0.04 1.79 1.73 1ciiA1 LYS 72 HG2 -0.01 0.47 0.08 -0.04 1.46 1.96 1ciiA1 LYS 72 HG3 0.01 -0.09 -0.03 -0.04 1.46 1.31 1ciiA1 LYS 72 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1ciiA1 LYS 72 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1ciiA1 LYS 72 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1ciiA1 LYS 72 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1ciiA1 ARG 73 H -0.03 0.58 0.13 -0.55 8.46 8.59 1ciiA1 ARG 73 HA -0.09 -0.14 0.37 -0.75 4.34 3.72 1ciiA1 ARG 73 HB2 -0.06 -0.01 0.11 -0.04 1.90 1.90 1ciiA1 ARG 73 HB3 -0.11 0.21 0.16 -0.04 1.80 2.03 1ciiA1 ARG 73 HG2 -0.21 0.02 -0.23 -0.04 1.67 1.21 1ciiA1 ARG 73 HG3 -0.37 -0.02 -0.21 -0.04 1.67 1.03 1ciiA1 ARG 73 HD2 -0.94 0.01 -0.05 -0.04 3.22 2.20 1ciiA1 ARG 73 HD3 -0.47 -0.11 0.08 -0.04 3.22 2.68 1ciiA1 ASP 74 H -0.07 0.64 -0.39 -0.55 8.40 8.03 1ciiA1 ASP 74 HA -0.09 -0.03 0.41 -0.75 4.63 4.15 1ciiA1 ASP 74 HB2 -0.04 0.15 0.12 -0.04 2.71 2.91 1ciiA1 ASP 74 HB3 -0.03 -0.04 0.02 -0.04 2.70 2.61 1ciiA1 LYS 75 H -0.01 0.53 0.05 -0.55 8.42 8.43 1ciiA1 LYS 75 HA 0.03 -0.03 0.39 -0.75 4.32 3.96 1ciiA1 LYS 75 HB2 0.04 0.10 0.29 -0.04 1.87 2.26 1ciiA1 LYS 75 HB3 0.05 -0.07 0.08 -0.04 1.79 1.81 1ciiA1 LYS 75 HG2 0.02 -0.05 0.08 -0.04 1.46 1.46 1ciiA1 LYS 75 HG3 0.01 0.28 0.17 -0.04 1.46 1.87 1ciiA1 LYS 75 HD2 0.02 -0.04 0.02 -0.04 1.69 1.64 1ciiA1 LYS 75 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1ciiA1 LYS 75 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1ciiA1 LYS 75 HE3 0.00 0.02 -0.04 -0.04 2.99 2.92 1ciiA1 GLU 76 H 0.05 0.49 -0.05 -0.55 8.60 8.55 1ciiA1 GLU 76 HA 0.24 0.01 0.35 -0.75 4.29 4.13 1ciiA1 GLU 76 HB2 0.08 0.10 0.18 -0.04 2.09 2.41 1ciiA1 GLU 76 HB3 0.75 -0.03 0.03 -0.04 1.99 2.70 1ciiA1 GLU 76 HG2 0.20 0.03 0.03 -0.04 2.34 2.56 1ciiA1 GLU 76 HG3 0.12 0.16 -0.04 -0.04 2.34 2.54 1ciiA1 ILE 77 H -0.20 0.65 0.02 -0.55 8.25 8.17 1ciiA1 ILE 77 HA 0.28 -0.02 0.43 -0.75 4.18 4.12 1ciiA1 ILE 77 HB -0.18 0.14 0.18 -0.04 1.89 1.99 1ciiA1 ILE 77 HG12 -1.04 -0.03 0.06 -0.04 1.49 0.44 1ciiA1 ILE 77 HG13 -1.24 0.05 0.10 -0.04 1.21 0.07 1ciiA1 ILE 77 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.75 1ciiA1 ILE 77 HD13 -0.38 0.01 -0.02 -0.04 0.88 0.44 1ciiA1 THR 78 H 0.05 0.69 -0.19 -0.55 8.28 8.28 1ciiA1 THR 78 HA 0.07 -0.03 0.40 -0.75 4.39 4.08 1ciiA1 THR 78 HB 0.05 0.14 0.23 -0.04 4.32 4.70 1ciiA1 THR 78 HG23 0.04 -0.03 -0.14 -0.04 1.22 1.05 1ciiA1 ALA 79 H 0.13 0.74 0.13 -0.55 8.40 8.84 1ciiA1 ALA 79 HA 0.08 -0.00 0.48 -0.75 4.34 4.14 1ciiA1 ALA 79 HB3 0.12 0.00 0.12 -0.04 1.41 1.61 1ciiA1 TYR 80 H 0.34 0.59 -0.21 -0.55 8.29 8.47 1ciiA1 TYR 80 HA 0.12 0.02 0.40 -0.75 4.56 4.34 1ciiA1 TYR 80 HB2 0.27 -0.01 0.08 -0.04 3.06 3.36 1ciiA1 TYR 80 HB3 0.39 0.09 0.19 -0.04 2.98 3.61 1ciiA1 TYR 80 HD2 0.20 0.00 -0.03 -0.04 7.15 7.28 1ciiA1 TYR 80 HE2 0.13 0.05 -0.09 -0.04 6.85 6.89 1ciiA1 LYS 81 H 0.24 0.74 0.09 -0.55 8.42 8.94 1ciiA1 LYS 81 HA -0.11 -0.01 0.47 -0.75 4.32 3.92 1ciiA1 LYS 81 HB2 0.07 0.11 0.21 -0.04 1.87 2.23 1ciiA1 LYS 81 HB3 0.04 -0.07 0.04 -0.04 1.79 1.76 1ciiA1 LYS 81 HG2 0.20 -0.05 0.14 -0.04 1.46 1.71 1ciiA1 LYS 81 HG3 0.19 0.24 0.12 -0.04 1.46 1.97 1ciiA1 LYS 81 HD2 0.07 -0.04 0.05 -0.04 1.69 1.73 1ciiA1 LYS 81 HD3 0.10 -0.01 0.06 -0.04 1.68 1.79 1ciiA1 LYS 81 HE2 0.06 0.02 -0.03 -0.04 2.99 3.01 1ciiA1 LYS 81 HE3 0.05 -0.00 0.02 -0.04 2.99 3.01 1ciiA1 ASN 82 H 0.02 0.54 -0.26 -0.55 8.53 8.29 1ciiA1 ASN 82 HA -0.00 -0.05 0.31 -0.75 4.76 4.26 1ciiA1 ASN 82 HB2 0.03 0.27 0.21 -0.04 2.88 3.34 1ciiA1 ASN 82 HB3 0.01 -0.05 0.01 -0.04 2.79 2.72 1ciiA1 ASN 82 HD21 0.03 -0.07 -0.01 -0.04 7.03 6.93 1ciiA1 ASN 82 HD22 0.04 0.02 -0.00 -0.04 7.74 7.75 1ciiA1 THR 83 H -0.07 0.43 -0.23 -0.55 8.28 7.86 1ciiA1 THR 83 HA -0.02 -0.05 0.39 -0.75 4.39 3.95 1ciiA1 THR 83 HB -0.21 0.14 0.21 -0.04 4.32 4.42 1ciiA1 THR 83 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.15 1ciiA1 LEU 84 H -0.29 0.49 0.03 -0.55 8.37 8.05 1ciiA1 LEU 84 HA 0.01 0.00 0.44 -0.75 4.35 4.05 1ciiA1 LEU 84 HB2 -0.10 0.11 0.18 -0.04 1.64 1.80 1ciiA1 LEU 84 HB3 0.03 -0.08 0.10 -0.04 1.64 1.64 1ciiA1 LEU 84 HG -0.76 0.12 0.06 -0.04 1.64 1.02 1ciiA1 LEU 84 HD13 0.18 -0.01 0.01 -0.04 0.93 1.06 1ciiA1 LEU 84 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.91 1ciiA1 SER 85 H -0.05 0.62 -0.26 -0.55 8.46 8.23 1ciiA1 SER 85 HA 0.01 -0.05 0.34 -0.75 4.49 4.03 1ciiA1 SER 85 HB2 -0.00 -0.03 0.01 -0.04 3.95 3.89 1ciiA1 SER 85 HB3 -0.00 0.23 0.24 -0.04 3.93 4.36 1ciiA1 ALA 86 H -0.00 0.72 0.09 -0.55 8.40 8.66 1ciiA1 ALA 86 HA 0.01 -0.04 0.47 -0.75 4.34 4.03 1ciiA1 ALA 86 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1ciiA1 GLN 87 H 0.02 0.64 -0.06 -0.55 8.47 8.52 1ciiA1 GLN 87 HA 0.05 -0.03 0.35 -0.75 4.36 3.97 1ciiA1 GLN 87 HB2 0.10 0.14 0.19 -0.04 2.15 2.54 1ciiA1 GLN 87 HB3 0.10 -0.07 0.06 -0.04 2.02 2.06 1ciiA1 GLN 87 HG2 0.02 0.47 0.11 -0.04 2.40 2.96 1ciiA1 GLN 87 HG3 0.04 -0.02 0.01 -0.04 2.39 2.38 1ciiA1 GLN 87 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.89 1ciiA1 GLN 87 HE22 0.01 0.07 0.05 -0.04 7.69 7.78 1ciiA1 GLN 88 H 0.06 0.66 -0.19 -0.55 8.47 8.45 1ciiA1 GLN 88 HA 0.09 -0.04 0.33 -0.75 4.36 3.99 1ciiA1 GLN 88 HB2 0.05 0.05 0.11 -0.04 2.15 2.33 1ciiA1 GLN 88 HB3 0.03 0.12 0.18 -0.04 2.02 2.31 1ciiA1 GLN 88 HG2 0.03 -0.01 -0.01 -0.04 2.40 2.37 1ciiA1 GLN 88 HG3 0.03 -0.03 -0.18 -0.04 2.39 2.17 1ciiA1 GLN 88 HE21 0.07 0.00 -0.02 -0.04 6.97 6.97 1ciiA1 GLN 88 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.65 1ciiA1 LYS 89 H 0.03 0.67 0.06 -0.55 8.42 8.63 1ciiA1 LYS 89 HA 0.02 -0.03 0.48 -0.75 4.32 4.03 1ciiA1 LYS 89 HB2 0.02 0.12 0.22 -0.04 1.87 2.19 1ciiA1 LYS 89 HB3 0.01 -0.06 0.06 -0.04 1.79 1.76 1ciiA1 LYS 89 HG2 0.01 -0.06 0.07 -0.04 1.46 1.44 1ciiA1 LYS 89 HG3 0.01 0.15 0.10 -0.04 1.46 1.69 1ciiA1 LYS 89 HD2 0.01 0.01 -0.01 -0.04 1.69 1.67 1ciiA1 LYS 89 HD3 0.01 -0.03 0.02 -0.04 1.68 1.63 1ciiA1 LYS 89 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1ciiA1 LYS 89 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 1ciiA1 GLU 90 H 0.04 0.61 -0.11 -0.55 8.60 8.58 1ciiA1 GLU 90 HA 0.03 -0.03 0.49 -0.75 4.29 4.02 1ciiA1 GLU 90 HB2 0.04 0.18 0.14 -0.04 2.09 2.41 1ciiA1 GLU 90 HB3 0.05 -0.04 0.02 -0.04 1.99 1.98 1ciiA1 GLU 90 HG2 0.03 -0.05 0.04 -0.04 2.34 2.32 1ciiA1 GLU 90 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1ciiA1 ASN 91 H 0.07 0.56 -0.11 -0.55 8.53 8.51 1ciiA1 ASN 91 HA 0.17 -0.02 0.40 -0.75 4.76 4.55 1ciiA1 ASN 91 HB2 0.12 0.14 0.16 -0.04 2.88 3.27 1ciiA1 ASN 91 HB3 0.17 -0.05 -0.02 -0.04 2.79 2.84 1ciiA1 ASN 91 HD21 0.20 -0.03 -0.03 -0.04 7.03 7.13 1ciiA1 ASN 91 HD22 0.20 -0.01 -0.10 -0.04 7.74 7.79 1ciiA1 GLU 92 H 0.04 0.63 -0.15 -0.55 8.60 8.57 1ciiA1 GLU 92 HA -0.02 -0.01 0.48 -0.75 4.29 3.99 1ciiA1 GLU 92 HB2 0.01 0.23 0.26 -0.04 2.09 2.55 1ciiA1 GLU 92 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.90 1ciiA1 GLU 92 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 1ciiA1 GLU 92 HG3 0.00 -0.02 0.03 -0.04 2.34 2.30 1ciiA1 ASN 93 H -0.01 0.49 0.01 -0.55 8.53 8.47 1ciiA1 ASN 93 HA -0.05 -0.04 0.29 -0.75 4.76 4.20 1ciiA1 ASN 93 HB2 -0.00 0.19 0.20 -0.04 2.88 3.22 1ciiA1 ASN 93 HB3 -0.02 -0.04 -0.01 -0.04 2.79 2.68 1ciiA1 ASN 93 HD21 0.00 -0.05 0.00 -0.04 7.03 6.94 1ciiA1 ASN 93 HD22 0.01 0.04 0.03 -0.04 7.74 7.77 1ciiA1 LYS 94 H -0.05 0.41 -0.35 -0.55 8.42 7.87 1ciiA1 LYS 94 HA -0.09 -0.03 0.42 -0.75 4.32 3.87 1ciiA1 LYS 94 HB2 0.03 0.18 0.18 -0.04 1.87 2.23 1ciiA1 LYS 94 HB3 0.01 -0.04 0.05 -0.04 1.79 1.76 1ciiA1 LYS 94 HG2 0.06 -0.05 0.04 -0.04 1.46 1.47 1ciiA1 LYS 94 HG3 0.06 0.08 0.06 -0.04 1.46 1.62 1ciiA1 LYS 94 HD2 0.24 0.03 0.02 -0.04 1.69 1.95 1ciiA1 LYS 94 HD3 0.25 -0.03 0.02 -0.04 1.68 1.88 1ciiA1 LYS 94 HE2 0.08 -0.03 -0.01 -0.04 2.99 2.99 1ciiA1 LYS 94 HE3 0.08 0.00 -0.02 -0.04 2.99 3.01 1ciiA1 ARG 95 H -0.59 0.47 0.05 -0.55 8.46 7.84 1ciiA1 ARG 95 HA -0.90 -0.05 0.35 -0.75 4.34 2.98 1ciiA1 ARG 95 HB2 -0.38 -0.00 0.23 -0.04 1.90 1.71 1ciiA1 ARG 95 HB3 -0.20 0.12 0.26 -0.04 1.80 1.93 1ciiA1 ARG 95 HG2 -0.12 -0.06 -0.10 -0.04 1.67 1.35 1ciiA1 ARG 95 HG3 -0.05 -0.03 0.11 -0.04 1.67 1.66 1ciiA1 ARG 95 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.17 1ciiA1 ARG 95 HD3 -0.04 0.00 -0.02 -0.04 3.22 3.12 1ciiA1 THR 96 H -0.17 0.54 -0.28 -0.55 8.28 7.82 1ciiA1 THR 96 HA -0.09 -0.05 0.27 -0.75 4.39 3.76 1ciiA1 THR 96 HB -0.07 0.21 0.15 -0.04 4.32 4.56 1ciiA1 THR 96 HG23 -0.05 -0.02 -0.12 -0.04 1.22 0.98 1ciiA1 GLU 97 H -0.10 0.59 0.08 -0.55 8.60 8.62 1ciiA1 GLU 97 HA -0.07 -0.03 0.46 -0.75 4.29 3.90 1ciiA1 GLU 97 HB2 -0.06 0.12 0.21 -0.04 2.09 2.31 1ciiA1 GLU 97 HB3 -0.05 -0.00 0.03 -0.04 1.99 1.92 1ciiA1 GLU 97 HG2 -0.05 -0.03 0.08 -0.04 2.34 2.31 1ciiA1 GLU 97 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 1ciiA1 ALA 98 H -0.12 0.62 -0.13 -0.55 8.40 8.23 1ciiA1 ALA 98 HA -0.07 -0.00 0.36 -0.75 4.34 3.88 1ciiA1 ALA 98 HB3 0.01 0.06 0.14 -0.04 1.41 1.58 1ciiA1 GLY 99 H -0.09 0.79 0.05 -0.55 8.43 8.63 1ciiA1 GLY 99 HA2 -0.04 -0.07 0.28 -0.51 4.01 3.67 1ciiA1 GLY 99 HA3 -0.06 0.04 0.34 -0.51 4.01 3.82 1ciiA1 LYS 100 H -0.10 0.53 -0.32 -0.55 8.42 7.98 1ciiA1 LYS 100 HA -0.08 -0.07 0.41 -0.75 4.32 3.83 1ciiA1 LYS 100 HB2 -0.10 0.26 0.31 -0.04 1.87 2.30 1ciiA1 LYS 100 HB3 -0.08 -0.09 0.11 -0.04 1.79 1.69 1ciiA1 LYS 100 HG2 -0.05 -0.09 0.05 -0.04 1.46 1.33 1ciiA1 LYS 100 HG3 -0.07 0.27 0.07 -0.04 1.46 1.69 1ciiA1 LYS 100 HD2 -0.06 -0.00 0.07 -0.04 1.69 1.66 1ciiA1 LYS 100 HD3 -0.05 -0.03 0.04 -0.04 1.68 1.60 1ciiA1 LYS 100 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1ciiA1 LYS 100 HE3 -0.05 -0.01 -0.14 -0.04 2.99 2.76 1ciiA1 ARG 101 H -0.22 0.69 0.16 -0.55 8.46 8.54 1ciiA1 ARG 101 HA -0.28 -0.06 0.37 -0.75 4.34 3.61 1ciiA1 ARG 101 HB2 -0.91 0.06 0.18 -0.04 1.90 1.19 1ciiA1 ARG 101 HB3 -0.96 -0.04 0.12 -0.04 1.80 0.88 1ciiA1 ARG 101 HG2 -0.20 -0.10 0.08 -0.04 1.67 1.41 1ciiA1 ARG 101 HG3 -0.21 0.07 -0.01 -0.04 1.67 1.47 1ciiA1 ARG 101 HD2 -0.09 -0.00 0.03 -0.04 3.22 3.12 1ciiA1 ARG 101 HD3 -0.14 0.03 0.07 -0.04 3.22 3.14 1ciiA1 LEU 102 H -0.23 0.61 -0.31 -0.55 8.37 7.89 1ciiA1 LEU 102 HA -0.03 -0.03 0.38 -0.75 4.35 3.91 1ciiA1 LEU 102 HB2 0.02 -0.06 -0.02 -0.04 1.64 1.54 1ciiA1 LEU 102 HB3 -0.05 0.34 0.20 -0.04 1.64 2.10 1ciiA1 LEU 102 HG 0.00 -0.01 -0.18 -0.04 1.64 1.41 1ciiA1 LEU 102 HD13 0.07 -0.02 0.02 -0.04 0.93 0.96 1ciiA1 LEU 102 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.81 1ciiA1 SER 103 H -0.09 0.59 -0.08 -0.55 8.46 8.33 1ciiA1 SER 103 HA -0.03 -0.05 0.34 -0.75 4.49 3.99 1ciiA1 SER 103 HB2 -0.06 0.21 0.31 -0.04 3.95 4.37 1ciiA1 SER 103 HB3 -0.03 -0.11 0.10 -0.04 3.93 3.85 1ciiA1 ALA 104 H -0.09 0.50 0.00 -0.55 8.40 8.26 1ciiA1 ALA 104 HA -0.03 -0.05 0.38 -0.75 4.34 3.89 1ciiA1 ALA 104 HB3 -0.07 0.03 0.14 -0.04 1.41 1.47 1ciiA1 ALA 105 H -0.08 0.84 -0.07 -0.55 8.40 8.54 1ciiA1 ALA 105 HA 0.06 -0.06 0.30 -0.75 4.34 3.89 1ciiA1 ALA 105 HB3 0.15 0.04 0.13 -0.04 1.41 1.69 1ciiA1 ILE 106 H 0.01 0.63 -0.33 -0.55 8.25 8.01 1ciiA1 ILE 106 HA 0.03 -0.07 0.49 -0.75 4.18 3.88 1ciiA1 ILE 106 HB 0.00 0.26 0.23 -0.04 1.89 2.35 1ciiA1 ILE 106 HG12 0.04 -0.10 0.02 -0.04 1.49 1.41 1ciiA1 ILE 106 HG13 0.04 0.17 0.05 -0.04 1.21 1.42 1ciiA1 ILE 106 HG23 0.01 -0.04 -0.09 -0.04 0.93 0.76 1ciiA1 ILE 106 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 1ciiA1 ALA 107 H -0.00 0.58 0.14 -0.55 8.40 8.57 1ciiA1 ALA 107 HA 0.00 -0.07 0.38 -0.75 4.34 3.90 1ciiA1 ALA 107 HB3 -0.00 0.01 0.16 -0.04 1.41 1.54 1ciiA1 ALA 108 H 0.01 0.51 -0.32 -0.55 8.40 8.06 1ciiA1 ALA 108 HA 0.01 -0.01 0.47 -0.75 4.34 4.06 1ciiA1 ALA 108 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1ciiA1 ARG 109 H 0.02 0.55 0.12 -0.55 8.46 8.60 1ciiA1 ARG 109 HA 0.01 -0.05 0.32 -0.75 4.34 3.86 1ciiA1 ARG 109 HB2 0.03 0.14 0.18 -0.04 1.90 2.21 1ciiA1 ARG 109 HB3 0.02 0.07 0.13 -0.04 1.80 1.99 1ciiA1 ARG 109 HG2 0.02 -0.03 0.06 -0.04 1.67 1.68 1ciiA1 ARG 109 HG3 0.03 -0.01 0.02 -0.04 1.67 1.68 1ciiA1 ARG 109 HD2 0.01 -0.06 -0.06 -0.04 3.22 3.07 1ciiA1 ARG 109 HD3 0.02 -0.03 -0.00 -0.04 3.22 3.17 1ciiA1 GLU 110 H 0.01 0.58 -0.52 -0.55 8.60 8.13 1ciiA1 GLU 110 HA 0.01 -0.05 0.45 -0.75 4.29 3.94 1ciiA1 GLU 110 HB2 0.01 0.17 0.22 -0.04 2.09 2.45 1ciiA1 GLU 110 HB3 0.01 -0.09 0.07 -0.04 1.99 1.93 1ciiA1 GLU 110 HG2 0.01 -0.09 -0.00 -0.04 2.34 2.21 1ciiA1 GLU 110 HG3 0.01 0.39 -0.02 -0.04 2.34 2.67 1ciiA1 LYS 111 H 0.01 0.63 0.24 -0.55 8.42 8.74 1ciiA1 LYS 111 HA 0.01 -0.09 0.34 -0.75 4.32 3.82 1ciiA1 LYS 111 HB2 0.01 0.01 0.21 -0.04 1.87 2.06 1ciiA1 LYS 111 HB3 0.01 0.05 0.30 -0.04 1.79 2.11 1ciiA1 LYS 111 HG2 0.01 -0.01 -0.27 -0.04 1.46 1.15 1ciiA1 LYS 111 HG3 0.01 -0.06 0.04 -0.04 1.46 1.41 1ciiA1 LYS 111 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 1ciiA1 LYS 111 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1ciiA1 LYS 111 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 1ciiA1 LYS 111 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1ciiA1 ASP 112 H 0.01 0.65 -0.23 -0.55 8.40 8.28 1ciiA1 ASP 112 HA 0.01 -0.02 0.42 -0.75 4.63 4.29 1ciiA1 ASP 112 HB2 0.01 0.07 0.03 -0.04 2.71 2.78 1ciiA1 ASP 112 HB3 0.01 -0.05 -0.06 -0.04 2.70 2.56 1ciiA1 GLU 113 H 0.01 0.68 0.10 -0.55 8.60 8.85 1ciiA1 GLU 113 HA 0.01 -0.09 0.35 -0.75 4.29 3.81 1ciiA1 GLU 113 HB2 0.01 0.22 0.28 -0.04 2.09 2.55 1ciiA1 GLU 113 HB3 0.01 -0.00 0.25 -0.04 1.99 2.20 1ciiA1 GLU 113 HG2 0.01 -0.05 -0.04 -0.04 2.34 2.21 1ciiA1 GLU 113 HG3 0.01 -0.06 0.08 -0.04 2.34 2.33 1ciiA1 ASN 114 H 0.01 0.78 -0.12 -0.55 8.53 8.65 1ciiA1 ASN 114 HA 0.01 -0.08 0.28 -0.75 4.76 4.22 1ciiA1 ASN 114 HB2 0.01 -0.02 0.03 -0.04 2.88 2.85 1ciiA1 ASN 114 HB3 0.01 0.18 0.11 -0.04 2.79 3.05 1ciiA1 ASN 114 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.93 1ciiA1 ASN 114 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 1ciiA1 THR 115 H 0.01 0.58 -0.01 -0.55 8.28 8.31 1ciiA1 THR 115 HA 0.01 -0.09 0.40 -0.75 4.39 3.95 1ciiA1 THR 115 HB 0.01 0.19 0.26 -0.04 4.32 4.74 1ciiA1 THR 115 HG23 0.01 -0.04 -0.07 -0.04 1.22 1.08 1ciiA1 LEU 116 H 0.01 0.64 -0.12 -0.55 8.37 8.36 1ciiA1 LEU 116 HA 0.01 -0.09 0.26 -0.75 4.35 3.79 1ciiA1 LEU 116 HB2 0.02 -0.02 0.01 -0.04 1.64 1.61 1ciiA1 LEU 116 HB3 0.01 0.15 0.17 -0.04 1.64 1.93 1ciiA1 LEU 116 HG 0.01 -0.02 -0.20 -0.04 1.64 1.39 1ciiA1 LEU 116 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.84 1ciiA1 LEU 116 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1ciiA1 LYS 117 H 0.01 0.58 -0.02 -0.55 8.42 8.43 1ciiA1 LYS 117 HA 0.01 -0.03 0.36 -0.75 4.32 3.90 1ciiA1 LYS 117 HB2 0.01 0.13 0.19 -0.04 1.87 2.15 1ciiA1 LYS 117 HB3 0.01 -0.06 0.05 -0.04 1.79 1.74 1ciiA1 LYS 117 HG2 0.01 -0.05 0.03 -0.04 1.46 1.40 1ciiA1 LYS 117 HG3 0.01 0.11 0.04 -0.04 1.46 1.58 1ciiA1 LYS 117 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1ciiA1 LYS 117 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 1ciiA1 LYS 117 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1ciiA1 LYS 117 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1ciiA1 THR 118 H 0.01 0.49 0.02 -0.55 8.28 8.25 1ciiA1 THR 118 HA 0.01 0.00 0.38 -0.75 4.39 4.02 1ciiA1 THR 118 HB 0.00 -0.04 0.06 -0.04 4.32 4.30 1ciiA1 THR 118 HG23 0.00 0.03 0.06 -0.04 1.22 1.27 1ciiA1 LEU 119 H 0.01 0.72 -0.09 -0.55 8.37 8.46 1ciiA1 LEU 119 HA 0.01 -0.05 0.32 -0.75 4.35 3.88 1ciiA1 LEU 119 HB2 0.01 0.24 0.09 -0.04 1.64 1.94 1ciiA1 LEU 119 HB3 0.01 0.05 -0.00 -0.04 1.64 1.66 1ciiA1 LEU 119 HG 0.01 -0.13 0.02 -0.04 1.64 1.50 1ciiA1 LEU 119 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1ciiA1 LEU 119 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.71 1ciiA1 ARG 120 H 0.01 0.52 -0.51 -0.55 8.46 7.93 1ciiA1 ARG 120 HA 0.01 0.00 0.80 -0.75 4.34 4.40 1ciiA1 ARG 120 HB2 0.01 0.20 0.18 -0.04 1.90 2.25 1ciiA1 ARG 120 HB3 0.01 -0.08 0.07 -0.04 1.80 1.76 1ciiA1 ARG 120 HG2 0.01 -0.07 -0.01 -0.04 1.67 1.56 1ciiA1 ARG 120 HG3 0.01 0.16 -0.04 -0.04 1.67 1.76 1ciiA1 ARG 120 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 1ciiA1 ARG 120 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.13 1ciiA1 ALA 121 H 0.01 0.44 0.17 -0.55 8.40 8.47 1ciiA1 ALA 121 HA 0.00 0.01 0.48 -0.75 4.34 4.08 1ciiA1 ALA 121 HB3 0.00 -0.01 0.13 -0.04 1.41 1.49 1ciiA1 GLY 122 H 0.00 0.27 -0.46 -0.55 8.43 7.70 1ciiA1 GLY 122 HA2 0.00 0.16 0.82 -0.51 4.01 4.48 1ciiA1 GLY 122 HA3 0.00 -0.04 0.22 -0.51 4.01 3.68 1ciiA1 ASN 123 H 0.00 0.23 -0.35 -0.55 8.53 7.86 1ciiA1 ASN 123 HA 0.00 0.04 0.41 -0.75 4.76 4.46 1ciiA1 ASN 123 HB2 0.00 0.20 -0.06 -0.04 2.88 2.98 1ciiA1 ASN 123 HB3 0.00 -0.09 0.25 -0.04 2.79 2.91 1ciiA1 ASN 123 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.92 1ciiA1 ASN 123 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.64 1ciiA1 ALA 124 H 0.01 0.47 0.15 -0.55 8.40 8.47 1ciiA1 ALA 124 HA 0.00 0.07 0.48 -0.75 4.34 4.14 1ciiA1 ALA 124 HB3 0.01 -0.03 0.10 -0.04 1.41 1.45 1ciiA1 ASP 125 H 0.00 0.09 0.15 -0.55 8.40 8.10 1ciiA1 ASP 125 HA 0.00 0.16 0.39 -0.75 4.63 4.43 1ciiA1 ASP 125 HB2 0.00 0.13 0.16 -0.04 2.71 2.96 1ciiA1 ASP 125 HB3 0.00 -0.12 0.15 -0.04 2.70 2.69 1ciiA1 ALA 126 H 0.00 0.21 0.19 -0.55 8.40 8.26 1ciiA1 ALA 126 HA 0.00 0.12 0.34 -0.75 4.34 4.05 1ciiA1 ALA 126 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1ciiA1 ALA 127 H -0.00 0.05 -0.32 -0.55 8.40 7.58 1ciiA1 ALA 127 HA -0.00 0.08 0.36 -0.75 4.34 4.02 1ciiA1 ALA 127 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1ciiA1 ASP 128 H 0.00 0.08 -0.11 -0.55 8.40 7.82 1ciiA1 ASP 128 HA 0.01 0.04 0.36 -0.75 4.63 4.29 1ciiA1 ASP 128 HB2 0.01 0.02 0.17 -0.04 2.71 2.86 1ciiA1 ASP 128 HB3 0.01 0.05 -0.03 -0.04 2.70 2.68 1ciiA1 ILE 129 H 0.01 0.55 -0.31 -0.55 8.25 7.95 1ciiA1 ILE 129 HA 0.02 0.01 0.32 -0.75 4.18 3.77 1ciiA1 ILE 129 HB 0.01 0.10 0.01 -0.04 1.89 1.98 1ciiA1 ILE 129 HG12 0.01 -0.04 -0.14 -0.04 1.49 1.29 1ciiA1 ILE 129 HG13 0.01 0.00 -0.22 -0.04 1.21 0.96 1ciiA1 ILE 129 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 1ciiA1 ILE 129 HD13 0.01 0.04 -0.12 -0.04 0.88 0.76 1ciiA1 THR 130 H 0.01 0.64 0.00 -0.55 8.28 8.39 1ciiA1 THR 130 HA 0.03 -0.03 0.35 -0.75 4.39 3.99 1ciiA1 THR 130 HB -0.00 0.08 0.14 -0.04 4.32 4.49 1ciiA1 THR 130 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.15 1ciiA1 ARG 131 H 0.02 0.57 -0.22 -0.55 8.46 8.27 1ciiA1 ARG 131 HA 0.04 0.02 0.44 -0.75 4.34 4.09 1ciiA1 ARG 131 HB2 0.02 0.17 0.17 -0.04 1.90 2.23 1ciiA1 ARG 131 HB3 0.04 -0.03 0.02 -0.04 1.80 1.79 1ciiA1 ARG 131 HG2 -0.05 -0.03 0.01 -0.04 1.67 1.57 1ciiA1 ARG 131 HG3 -0.01 0.11 0.05 -0.04 1.67 1.78 1ciiA1 ARG 131 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.11 1ciiA1 ARG 131 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1ciiA1 GLN 132 H 0.04 0.52 -0.01 -0.55 8.47 8.47 1ciiA1 GLN 132 HA 0.06 0.00 0.36 -0.75 4.36 4.03 1ciiA1 GLN 132 HB2 0.03 0.04 0.09 -0.04 2.15 2.27 1ciiA1 GLN 132 HB3 0.03 0.07 0.17 -0.04 2.02 2.25 1ciiA1 GLN 132 HG2 0.02 -0.00 -0.11 -0.04 2.40 2.26 1ciiA1 GLN 132 HG3 0.03 -0.04 -0.15 -0.04 2.39 2.19 1ciiA1 GLN 132 HE21 0.02 -0.00 0.02 -0.04 6.97 6.97 1ciiA1 GLN 132 HE22 0.02 0.07 0.03 -0.04 7.69 7.76 1ciiA1 GLU 133 H 0.06 0.85 -0.06 -0.55 8.60 8.90 1ciiA1 GLU 133 HA 0.03 -0.04 0.35 -0.75 4.29 3.88 1ciiA1 GLU 133 HB2 0.07 0.14 0.19 -0.04 2.09 2.44 1ciiA1 GLU 133 HB3 0.05 -0.05 0.04 -0.04 1.99 1.98 1ciiA1 GLU 133 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 1ciiA1 GLU 133 HG3 0.03 0.06 0.03 -0.04 2.34 2.41 1ciiA1 PHE 134 H 0.20 0.66 -0.03 -0.55 8.34 8.62 1ciiA1 PHE 134 HA 0.01 -0.09 0.32 -0.75 4.62 4.10 1ciiA1 PHE 134 HB2 0.01 -0.00 0.16 -0.04 3.15 3.28 1ciiA1 PHE 134 HB3 0.01 0.18 0.21 -0.04 3.06 3.42 1ciiA1 PHE 134 HD2 0.02 0.06 -0.10 -0.04 7.28 7.22 1ciiA1 PHE 134 HE2 0.04 0.08 0.01 -0.04 7.38 7.47 1ciiA1 PHE 134 HZ 0.07 -0.04 -0.01 -0.04 7.32 7.29 1ciiA1 ARG 135 H 0.15 0.50 -0.56 -0.55 8.46 8.00 1ciiA1 ARG 135 HA 0.03 0.01 0.42 -0.75 4.34 4.05 1ciiA1 ARG 135 HB2 0.11 0.11 0.12 -0.04 1.90 2.20 1ciiA1 ARG 135 HB3 0.05 0.05 0.15 -0.04 1.80 2.02 1ciiA1 ARG 135 HG2 0.04 -0.08 -0.02 -0.04 1.67 1.57 1ciiA1 ARG 135 HG3 0.09 0.02 0.01 -0.04 1.67 1.74 1ciiA1 ARG 135 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.22 1ciiA1 ARG 135 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.16 1ciiA1 LEU 136 H 0.01 0.62 0.13 -0.55 8.37 8.59 1ciiA1 LEU 136 HA -0.01 -0.02 0.49 -0.75 4.35 4.06 1ciiA1 LEU 136 HB2 0.01 -0.05 0.01 -0.04 1.64 1.56 1ciiA1 LEU 136 HB3 0.00 0.13 0.19 -0.04 1.64 1.93 1ciiA1 LEU 136 HG -0.01 -0.00 -0.13 -0.04 1.64 1.46 1ciiA1 LEU 136 HD13 -0.00 -0.02 0.12 -0.04 0.93 0.99 1ciiA1 LEU 136 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 1ciiA1 LEU 137 H -0.07 0.67 -0.15 -0.55 8.37 8.27 1ciiA1 LEU 137 HA -0.08 -0.02 0.33 -0.75 4.35 3.83 1ciiA1 LEU 137 HB2 -0.20 0.17 0.16 -0.04 1.64 1.73 1ciiA1 LEU 137 HB3 -0.23 -0.03 -0.06 -0.04 1.64 1.28 1ciiA1 LEU 137 HG -0.04 0.01 -0.05 -0.04 1.64 1.53 1ciiA1 LEU 137 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1ciiA1 LEU 137 HD23 -0.07 -0.02 -0.00 -0.04 0.89 0.76 1ciiA1 GLN 138 H -0.31 0.58 -0.05 -0.55 8.47 8.14 1ciiA1 GLN 138 HA -0.21 -0.02 0.41 -0.75 4.36 3.79 1ciiA1 GLN 138 HB2 -0.17 0.17 0.14 -0.04 2.15 2.26 1ciiA1 GLN 138 HB3 -0.15 -0.10 0.06 -0.04 2.02 1.80 1ciiA1 GLN 138 HG2 -0.32 -0.08 0.08 -0.04 2.40 2.03 1ciiA1 GLN 138 HG3 -0.81 0.25 0.15 -0.04 2.39 1.94 1ciiA1 GLN 138 HE21 0.17 -0.30 0.10 -0.04 6.97 6.89 1ciiA1 GLN 138 HE22 -0.02 0.12 -0.11 -0.04 7.69 7.64 1ciiA1 ALA 139 H -0.07 0.44 -0.25 -0.55 8.40 7.97 1ciiA1 ALA 139 HA -0.00 -0.01 0.29 -0.75 4.34 3.86 1ciiA1 ALA 139 HB3 -0.00 0.05 0.14 -0.04 1.41 1.55 1ciiA1 GLU 140 H -0.04 0.69 -0.12 -0.55 8.60 8.59 1ciiA1 GLU 140 HA 0.03 -0.06 0.39 -0.75 4.29 3.89 1ciiA1 GLU 140 HB2 -0.03 0.23 0.22 -0.04 2.09 2.47 1ciiA1 GLU 140 HB3 -0.04 0.02 0.11 -0.04 1.99 2.03 1ciiA1 GLU 140 HG2 0.01 -0.05 0.02 -0.04 2.34 2.27 1ciiA1 GLU 140 HG3 0.01 -0.04 0.07 -0.04 2.34 2.34 1ciiA1 LEU 141 H -0.07 0.73 -0.00 -0.55 8.37 8.47 1ciiA1 LEU 141 HA -0.05 -0.05 0.34 -0.75 4.35 3.83 1ciiA1 LEU 141 HB2 -0.20 -0.03 0.09 -0.04 1.64 1.47 1ciiA1 LEU 141 HB3 -0.15 0.16 0.21 -0.04 1.64 1.82 1ciiA1 LEU 141 HG -0.20 -0.01 -0.15 -0.04 1.64 1.24 1ciiA1 LEU 141 HD13 -0.71 -0.02 0.05 -0.04 0.93 0.21 1ciiA1 LEU 141 HD23 -0.42 -0.02 -0.00 -0.04 0.89 0.40 1ciiA1 ARG 142 H -0.00 0.63 -0.19 -0.55 8.46 8.34 1ciiA1 ARG 142 HA 0.03 -0.03 0.37 -0.75 4.34 3.96 1ciiA1 ARG 142 HB2 0.02 -0.02 0.12 -0.04 1.90 1.98 1ciiA1 ARG 142 HB3 0.09 0.18 0.27 -0.04 1.80 2.30 1ciiA1 ARG 142 HG2 0.27 -0.05 -0.04 -0.04 1.67 1.82 1ciiA1 ARG 142 HG3 0.07 -0.01 0.03 -0.04 1.67 1.72 1ciiA1 ARG 142 HD2 0.14 -0.00 0.06 -0.04 3.22 3.38 1ciiA1 ARG 142 HD3 0.23 0.03 0.01 -0.04 3.22 3.44 1ciiA1 GLU 143 H 0.10 0.61 0.04 -0.55 8.60 8.81 1ciiA1 GLU 143 HA 0.21 -0.02 0.33 -0.75 4.29 4.06 1ciiA1 GLU 143 HB2 0.09 0.05 0.08 -0.04 2.09 2.27 1ciiA1 GLU 143 HB3 0.11 0.13 0.22 -0.04 1.99 2.41 1ciiA1 GLU 143 HG2 0.09 -0.06 -0.17 -0.04 2.34 2.17 1ciiA1 GLU 143 HG3 0.08 0.01 -0.02 -0.04 2.34 2.37 1ciiA1 TYR 144 H 0.21 0.64 -0.06 -0.55 8.29 8.53 1ciiA1 TYR 144 HA 0.06 -0.07 0.34 -0.75 4.56 4.13 1ciiA1 TYR 144 HB2 0.03 -0.00 0.11 -0.04 3.06 3.16 1ciiA1 TYR 144 HB3 0.08 0.20 0.15 -0.04 2.98 3.37 1ciiA1 TYR 144 HD2 0.16 0.03 -0.09 -0.04 7.15 7.21 1ciiA1 TYR 144 HE2 0.08 0.05 0.01 -0.04 6.85 6.96 1ciiA1 GLY 145 H 0.19 0.60 -0.30 -0.55 8.43 8.37 1ciiA1 GLY 145 HA2 -0.09 -0.08 0.40 -0.51 4.01 3.74 1ciiA1 GLY 145 HA3 -0.20 0.09 0.46 -0.51 4.01 3.86 1ciiA1 PHE 146 H -0.17 0.50 0.05 -0.55 8.34 8.16 1ciiA1 PHE 146 HA -0.02 -0.09 0.26 -0.75 4.62 4.02 1ciiA1 PHE 146 HB2 -0.00 0.11 0.12 -0.04 3.15 3.34 1ciiA1 PHE 146 HB3 -0.00 -0.08 -0.01 -0.04 3.06 2.93 1ciiA1 PHE 146 HD2 0.01 -0.04 -0.03 -0.04 7.28 7.18 1ciiA1 PHE 146 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 1ciiA1 PHE 146 HZ 0.01 0.09 0.01 -0.04 7.32 7.40 1ciiA1 ARG 147 H 0.01 0.62 -0.20 -0.55 8.46 8.35 1ciiA1 ARG 147 HA -0.00 -0.06 0.34 -0.75 4.34 3.87 1ciiA1 ARG 147 HB2 -0.28 0.18 0.21 -0.04 1.90 1.97 1ciiA1 ARG 147 HB3 -0.14 -0.08 0.06 -0.04 1.80 1.59 1ciiA1 ARG 147 HG2 0.01 -0.07 0.01 -0.04 1.67 1.58 1ciiA1 ARG 147 HG3 0.03 0.18 -0.10 -0.04 1.67 1.74 1ciiA1 ARG 147 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.16 1ciiA1 ARG 147 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1ciiA1 THR 148 H -0.24 0.79 -0.06 -0.55 8.28 8.22 1ciiA1 THR 148 HA -0.15 -0.06 0.30 -0.75 4.39 3.72 1ciiA1 THR 148 HB -0.18 0.29 0.25 -0.04 4.32 4.64 1ciiA1 THR 148 HG23 -0.09 -0.04 -0.20 -0.04 1.22 0.85 1ciiA1 GLU 149 H -0.06 0.47 -0.03 -0.55 8.60 8.44 1ciiA1 GLU 149 HA 0.00 -0.11 0.33 -0.75 4.29 3.75 1ciiA1 GLU 149 HB2 0.18 0.16 0.16 -0.04 2.09 2.55 1ciiA1 GLU 149 HB3 0.23 -0.07 0.08 -0.04 1.99 2.19 1ciiA1 GLU 149 HG2 -0.04 -0.21 0.07 -0.04 2.34 2.12 1ciiA1 GLU 149 HG3 -0.12 0.16 -0.03 -0.04 2.34 2.31 1ciiA1 ILE 150 H 0.08 0.67 -0.27 -0.55 8.25 8.17 1ciiA1 ILE 150 HA 0.21 -0.05 0.40 -0.75 4.18 3.98 1ciiA1 ILE 150 HB 0.03 0.19 0.20 -0.04 1.89 2.27 1ciiA1 ILE 150 HG12 0.09 0.43 0.06 -0.04 1.49 2.02 1ciiA1 ILE 150 HG13 0.04 -0.06 -0.01 -0.04 1.21 1.14 1ciiA1 ILE 150 HG23 0.04 -0.04 -0.01 -0.04 0.93 0.88 1ciiA1 ILE 150 HD13 0.04 -0.05 -0.04 -0.04 0.88 0.79 1ciiA1 ALA 151 H 0.01 0.59 0.02 -0.55 8.40 8.48 1ciiA1 ALA 151 HA 0.01 -0.07 0.33 -0.75 4.34 3.86 1ciiA1 ALA 151 HB3 -0.03 0.04 0.12 -0.04 1.41 1.51 1ciiA1 GLY 152 H -0.00 0.45 -0.34 -0.55 8.43 8.00 1ciiA1 GLY 152 HA2 -0.03 0.02 0.47 -0.51 4.01 3.96 1ciiA1 GLY 152 HA3 -0.10 0.02 0.31 -0.51 4.01 3.73 1ciiA1 TYR 153 H 0.05 0.48 0.11 -0.55 8.29 8.38 1ciiA1 TYR 153 HA 0.05 -0.02 0.40 -0.75 4.56 4.23 1ciiA1 TYR 153 HB2 0.02 0.14 0.27 -0.04 3.06 3.45 1ciiA1 TYR 153 HB3 0.03 -0.04 0.09 -0.04 2.98 3.01 1ciiA1 TYR 153 HD2 0.03 0.12 0.08 -0.04 7.15 7.35 1ciiA1 TYR 153 HE2 0.04 -0.01 0.03 -0.04 6.85 6.87 1ciiA1 ASP 154 H 0.12 0.59 -0.21 -0.55 8.40 8.35 1ciiA1 ASP 154 HA 0.06 -0.03 0.35 -0.75 4.63 4.25 1ciiA1 ASP 154 HB2 0.03 0.18 0.10 -0.04 2.71 2.98 1ciiA1 ASP 154 HB3 0.02 -0.06 0.02 -0.04 2.70 2.64 1ciiA1 ALA 155 H 0.03 0.47 -0.16 -0.55 8.40 8.20 1ciiA1 ALA 155 HA -0.01 -0.05 0.37 -0.75 4.34 3.89 1ciiA1 ALA 155 HB3 0.05 0.05 0.12 -0.04 1.41 1.59 1ciiA1 LEU 156 H 0.05 0.58 -0.14 -0.55 8.37 8.31 1ciiA1 LEU 156 HA 0.11 -0.10 0.32 -0.75 4.35 3.93 1ciiA1 LEU 156 HB2 0.12 0.25 0.24 -0.04 1.64 2.22 1ciiA1 LEU 156 HB3 0.19 -0.08 0.06 -0.04 1.64 1.77 1ciiA1 LEU 156 HG -0.01 0.14 -0.03 -0.04 1.64 1.70 1ciiA1 LEU 156 HD13 0.03 0.00 0.01 -0.04 0.93 0.93 1ciiA1 LEU 156 HD23 0.17 0.01 0.01 -0.04 0.89 1.04 1ciiA1 ARG 157 H 0.06 0.61 0.01 -0.55 8.46 8.59 1ciiA1 ARG 157 HA 0.02 -0.06 0.26 -0.75 4.34 3.81 1ciiA1 ARG 157 HB2 0.05 0.01 0.10 -0.04 1.90 2.02 1ciiA1 ARG 157 HB3 0.02 0.07 0.12 -0.04 1.80 1.97 1ciiA1 ARG 157 HG2 -0.00 -0.03 -0.04 -0.04 1.67 1.55 1ciiA1 ARG 157 HG3 0.02 -0.05 0.07 -0.04 1.67 1.67 1ciiA1 ARG 157 HD2 0.02 0.01 -0.00 -0.04 3.22 3.21 1ciiA1 ARG 157 HD3 0.01 0.00 -0.01 -0.04 3.22 3.17 1ciiA1 LEU 158 H -0.03 0.65 -0.20 -0.55 8.37 8.25 1ciiA1 LEU 158 HA -0.08 -0.05 0.38 -0.75 4.35 3.85 1ciiA1 LEU 158 HB2 -0.10 0.18 0.24 -0.04 1.64 1.92 1ciiA1 LEU 158 HB3 -0.16 -0.09 0.03 -0.04 1.64 1.38 1ciiA1 LEU 158 HG -0.04 0.07 -0.03 -0.04 1.64 1.59 1ciiA1 LEU 158 HD13 -0.06 -0.04 -0.22 -0.04 0.93 0.57 1ciiA1 LEU 158 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 1ciiA1 HIS 159 H -0.09 0.77 0.12 -0.55 8.41 8.67 1ciiA1 HIS 159 HA -0.19 -0.07 0.28 -0.75 4.63 3.89 1ciiA1 HIS 159 HB2 -0.43 0.13 0.19 -0.04 3.26 3.12 1ciiA1 HIS 159 HB3 -1.18 -0.03 -0.04 -0.04 3.20 1.92 1ciiA1 HIS 159 HD2 -0.03 0.00 -0.07 -0.04 6.97 6.83 1ciiA1 HIS 159 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.72 1ciiA1 THR 160 H -0.30 0.71 -0.05 -0.55 8.28 8.08 1ciiA1 THR 160 HA -0.20 -0.02 0.31 -0.75 4.39 3.72 1ciiA1 THR 160 HB -0.03 0.10 0.12 -0.04 4.32 4.47 1ciiA1 THR 160 HG23 0.05 -0.02 -0.07 -0.04 1.22 1.14 1ciiA1 GLU 161 H -0.07 0.59 -0.18 -0.55 8.60 8.39 1ciiA1 GLU 161 HA -0.02 -0.07 0.35 -0.75 4.29 3.79 1ciiA1 GLU 161 HB2 -0.08 0.26 0.29 -0.04 2.09 2.53 1ciiA1 GLU 161 HB3 -0.06 -0.11 0.06 -0.04 1.99 1.84 1ciiA1 GLU 161 HG2 -0.03 -0.11 0.05 -0.04 2.34 2.21 1ciiA1 GLU 161 HG3 -0.03 0.19 0.16 -0.04 2.34 2.61 1ciiA1 SER 162 H -0.10 0.56 0.02 -0.55 8.46 8.39 1ciiA1 SER 162 HA -0.21 -0.07 0.33 -0.75 4.49 3.78 1ciiA1 SER 162 HB2 -0.18 -0.06 0.05 -0.04 3.95 3.71 1ciiA1 SER 162 HB3 -0.16 -0.07 0.03 -0.04 3.93 3.68 1ciiA1 ARG 163 H 0.04 0.57 -0.46 -0.55 8.46 8.06 1ciiA1 ARG 163 HA 0.41 -0.05 0.50 -0.75 4.34 4.45 1ciiA1 ARG 163 HB2 0.16 0.31 0.27 -0.04 1.90 2.60 1ciiA1 ARG 163 HB3 0.38 -0.09 0.04 -0.04 1.80 2.09 1ciiA1 ARG 163 HG2 0.23 -0.04 -0.04 -0.04 1.67 1.77 1ciiA1 ARG 163 HG3 0.16 -0.00 -0.11 -0.04 1.67 1.68 1ciiA1 ARG 163 HD2 0.33 -0.06 -0.12 -0.04 3.22 3.32 1ciiA1 ARG 163 HD3 0.40 0.05 -0.12 -0.04 3.22 3.51 1ciiA1 MET 164 H 0.09 0.73 0.21 -0.55 8.47 8.96 1ciiA1 MET 164 HA 0.16 -0.09 0.31 -0.75 4.52 4.15 1ciiA1 MET 164 HB2 0.02 0.19 0.27 -0.04 2.15 2.59 1ciiA1 MET 164 HB3 0.05 -0.10 0.06 -0.04 2.03 1.99 1ciiA1 MET 164 HG2 0.04 0.11 0.01 -0.04 2.63 2.75 1ciiA1 MET 164 HG3 0.02 -0.05 -0.06 -0.04 2.56 2.42 1ciiA1 MET 164 HE3 0.00 0.02 -0.12 -0.04 2.10 1.96 1ciiA1 LEU 165 H -0.00 0.56 -0.26 -0.55 8.37 8.12 1ciiA1 LEU 165 HA 0.01 -0.05 0.31 -0.75 4.35 3.86 1ciiA1 LEU 165 HB2 -0.23 0.08 0.15 -0.04 1.64 1.60 1ciiA1 LEU 165 HB3 -0.15 -0.01 0.00 -0.04 1.64 1.44 1ciiA1 LEU 165 HG -0.07 0.05 -0.07 -0.04 1.64 1.51 1ciiA1 LEU 165 HD13 -0.14 -0.02 -0.15 -0.04 0.93 0.59 1ciiA1 LEU 165 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.76 1ciiA1 PHE 166 H -0.06 0.71 0.10 -0.55 8.34 8.54 1ciiA1 PHE 166 HA 0.06 -0.09 0.30 -0.75 4.62 4.12 1ciiA1 PHE 166 HB2 0.13 0.18 0.34 -0.04 3.15 3.76 1ciiA1 PHE 166 HB3 0.16 -0.07 0.05 -0.04 3.06 3.16 1ciiA1 PHE 166 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.19 1ciiA1 PHE 166 HE2 -0.07 -0.03 -0.04 -0.04 7.38 7.19 1ciiA1 PHE 166 HZ -0.04 -0.03 -0.07 -0.04 7.32 7.14 1ciiA1 ALA 167 H 0.37 0.74 -0.29 -0.55 8.40 8.68 1ciiA1 ALA 167 HA 0.52 -0.06 0.31 -0.75 4.34 4.36 1ciiA1 ALA 167 HB3 0.46 0.04 0.13 -0.04 1.41 1.99 1ciiA1 ASP 168 H 0.16 0.65 0.16 -0.55 8.40 8.83 1ciiA1 ASP 168 HA 0.05 -0.12 0.33 -0.75 4.63 4.15 1ciiA1 ASP 168 HB2 0.06 0.13 0.19 -0.04 2.71 3.05 1ciiA1 ASP 168 HB3 0.04 -0.11 0.15 -0.04 2.70 2.74 1ciiA1 ALA 169 H 0.19 0.60 -0.89 -0.55 8.40 7.75 1ciiA1 ALA 169 HA 0.12 0.01 0.46 -0.75 4.34 4.17 1ciiA1 ALA 169 HB3 0.11 0.02 0.00 -0.04 1.41 1.50 1ciiA1 ASP 170 H 0.10 0.29 -0.21 -0.55 8.40 8.03 1ciiA1 ASP 170 HA 0.23 0.08 1.06 -0.75 4.63 5.25 1ciiA1 ASP 170 HB2 -0.21 0.08 0.12 -0.04 2.71 2.65 1ciiA1 ASP 170 HB3 -0.09 -0.15 0.08 -0.04 2.70 2.50 1ciiA1 SER 171 H -0.04 0.20 0.04 -0.55 8.46 8.12 1ciiA1 SER 171 HA -0.12 0.07 0.33 -0.75 4.49 4.01 1ciiA1 SER 171 HB2 -0.01 0.22 0.13 -0.04 3.95 4.25 1ciiA1 SER 171 HB3 0.01 -0.06 -0.04 -0.04 3.93 3.80 1ciiA1 LEU 172 H 0.00 0.30 0.29 -0.55 8.37 8.41 1ciiA1 LEU 172 HA -0.01 0.03 0.45 -0.75 4.35 4.07 1ciiA1 LEU 172 HB2 -0.06 0.26 0.09 -0.04 1.64 1.89 1ciiA1 LEU 172 HB3 -0.06 -0.02 0.13 -0.04 1.64 1.65 1ciiA1 LEU 172 HG -0.05 0.01 -0.32 -0.04 1.64 1.24 1ciiA1 LEU 172 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.76 1ciiA1 LEU 172 HD23 0.11 -0.03 0.04 -0.04 0.89 0.97 1ciiA1 ARG 173 H -0.03 0.04 -0.79 -0.55 8.46 7.13 1ciiA1 ARG 173 HA -0.03 0.17 0.72 -0.75 4.34 4.45 1ciiA1 ARG 173 HB2 -0.02 -0.03 -0.15 -0.04 1.90 1.66 1ciiA1 ARG 173 HB3 -0.02 -0.00 0.06 -0.04 1.80 1.80 1ciiA1 ARG 173 HG2 -0.04 0.00 -0.06 -0.04 1.67 1.53 1ciiA1 ARG 173 HG3 -0.04 0.09 -0.05 -0.04 1.67 1.63 1ciiA1 ARG 173 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.13 1ciiA1 ARG 173 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.14 1ciiA1 ILE 174 H 0.00 -0.10 -0.20 -0.55 8.25 7.41 1ciiA1 ILE 174 HA 0.00 0.25 0.86 -0.75 4.18 4.54 1ciiA1 ILE 174 HB 0.02 -0.09 0.07 -0.04 1.89 1.85 1ciiA1 ILE 174 HG12 0.04 -0.18 -0.12 -0.04 1.49 1.18 1ciiA1 ILE 174 HG13 0.06 0.04 -0.41 -0.04 1.21 0.86 1ciiA1 ILE 174 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1ciiA1 ILE 174 HD13 0.08 0.04 -0.26 -0.04 0.88 0.69 1ciiA1 SER 175 H 0.01 0.08 0.13 -0.55 8.46 8.15 1ciiA1 SER 175 HA 0.01 0.29 0.64 -0.75 4.49 4.67 1ciiA1 SER 175 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 1ciiA1 SER 175 HB3 0.00 0.14 0.10 -0.04 3.93 4.13 1ciiA1 PRO 176 HA 0.08 0.07 0.22 -0.51 4.44 4.29 1ciiA1 PRO 176 HB2 0.02 0.04 0.01 -0.04 2.28 2.30 1ciiA1 PRO 176 HB3 0.02 0.20 0.11 -0.04 2.02 2.31 1ciiA1 PRO 176 HG2 -0.00 -0.06 0.06 -0.04 2.03 1.99 1ciiA1 PRO 176 HG3 -0.01 0.12 0.07 -0.04 2.03 2.17 1ciiA1 PRO 176 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 1ciiA1 PRO 176 HD3 0.01 0.26 0.18 -0.04 3.65 4.05 1ciiA1 ARG 177 H 0.02 0.04 -0.59 -0.55 8.46 7.37 1ciiA1 ARG 177 HA 0.02 0.11 0.36 -0.75 4.34 4.07 1ciiA1 ARG 177 HB2 0.00 0.06 0.05 -0.04 1.90 1.97 1ciiA1 ARG 177 HB3 0.01 -0.13 0.10 -0.04 1.80 1.74 1ciiA1 ARG 177 HG2 0.00 0.03 -0.03 -0.04 1.67 1.63 1ciiA1 ARG 177 HG3 0.00 0.01 -0.23 -0.04 1.67 1.41 1ciiA1 ARG 177 HD2 0.00 -0.02 -0.10 -0.04 3.22 3.06 1ciiA1 ARG 177 HD3 0.00 0.01 -0.02 -0.04 3.22 3.18 1ciiA1 GLU 178 H 0.02 0.04 -0.01 -0.55 8.60 8.11 1ciiA1 GLU 178 HA 0.01 0.03 0.27 -0.75 4.29 3.84 1ciiA1 GLU 178 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 1ciiA1 GLU 178 HB3 0.03 -0.01 0.13 -0.04 1.99 2.09 1ciiA1 GLU 178 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.27 1ciiA1 GLU 178 HG3 0.03 0.05 -0.33 -0.04 2.34 2.05 1ciiA1 ALA 179 H 0.06 0.47 -0.68 -0.55 8.40 7.71 1ciiA1 ALA 179 HA 0.13 0.03 0.36 -0.75 4.34 4.11 1ciiA1 ALA 179 HB3 0.24 0.05 0.00 -0.04 1.41 1.66 1ciiA1 ARG 180 H 0.09 0.61 0.16 -0.55 8.46 8.78 1ciiA1 ARG 180 HA -0.05 -0.05 0.24 -0.75 4.34 3.73 1ciiA1 ARG 180 HB2 0.07 0.03 0.20 -0.04 1.90 2.16 1ciiA1 ARG 180 HB3 0.02 0.06 0.15 -0.04 1.80 1.99 1ciiA1 ARG 180 HG2 -0.02 -0.04 0.05 -0.04 1.67 1.62 1ciiA1 ARG 180 HG3 0.01 -0.01 0.10 -0.04 1.67 1.73 1ciiA1 ARG 180 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 1ciiA1 ARG 180 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1ciiA1 SER 181 H -0.00 0.37 -0.82 -0.55 8.46 7.45 1ciiA1 SER 181 HA -0.04 0.04 0.62 -0.75 4.49 4.36 1ciiA1 SER 181 HB2 -0.01 -0.04 -0.05 -0.04 3.95 3.80 1ciiA1 SER 181 HB3 -0.01 0.08 0.07 -0.04 3.93 4.03 1ciiA1 LEU 182 H -0.02 0.88 0.30 -0.55 8.37 8.98 1ciiA1 LEU 182 HA -0.05 -0.06 0.37 -0.75 4.35 3.86 1ciiA1 LEU 182 HB2 0.01 0.13 0.30 -0.04 1.64 2.04 1ciiA1 LEU 182 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.53 1ciiA1 LEU 182 HG 0.00 0.08 0.11 -0.04 1.64 1.79 1ciiA1 LEU 182 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.75 1ciiA1 LEU 182 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.80 1ciiA1 ILE 183 H -0.14 0.51 -0.22 -0.55 8.25 7.84 1ciiA1 ILE 183 HA -0.16 -0.01 0.15 -0.75 4.18 3.41 1ciiA1 ILE 183 HB -0.63 0.05 0.02 -0.04 1.89 1.29 1ciiA1 ILE 183 HG12 -0.19 -0.04 -0.04 -0.04 1.49 1.18 1ciiA1 ILE 183 HG13 0.01 -0.02 0.03 -0.04 1.21 1.19 1ciiA1 ILE 183 HG23 -0.36 0.03 -0.05 -0.04 0.93 0.51 1ciiA1 ILE 183 HD13 -1.64 0.02 -0.03 -0.04 0.88 -0.81 1ciiA1 GLU 184 H -0.13 0.45 -0.16 -0.55 8.60 8.21 1ciiA1 GLU 184 HA -0.09 -0.06 0.28 -0.75 4.29 3.67 1ciiA1 GLU 184 HB2 -0.07 0.11 0.22 -0.04 2.09 2.31 1ciiA1 GLU 184 HB3 -0.06 -0.08 0.04 -0.04 1.99 1.85 1ciiA1 GLU 184 HG2 -0.06 -0.10 0.10 -0.04 2.34 2.24 1ciiA1 GLU 184 HG3 -0.06 0.47 0.25 -0.04 2.34 2.95 1ciiA1 GLN 185 H -0.11 0.70 -0.32 -0.55 8.47 8.20 1ciiA1 GLN 185 HA -0.09 -0.04 0.50 -0.75 4.36 3.97 1ciiA1 GLN 185 HB2 -0.11 0.33 0.25 -0.04 2.15 2.58 1ciiA1 GLN 185 HB3 -0.10 -0.11 0.00 -0.04 2.02 1.77 1ciiA1 GLN 185 HG2 -0.06 -0.08 0.02 -0.04 2.40 2.24 1ciiA1 GLN 185 HG3 -0.06 0.18 -0.01 -0.04 2.39 2.45 1ciiA1 GLN 185 HE21 -0.03 -0.04 -0.06 -0.04 6.97 6.80 1ciiA1 GLN 185 HE22 -0.04 -0.01 -0.12 -0.04 7.69 7.49 1ciiA1 ALA 186 H -0.25 0.64 0.09 -0.55 8.40 8.33 1ciiA1 ALA 186 HA -0.40 -0.08 0.45 -0.75 4.34 3.55 1ciiA1 ALA 186 HB3 -1.18 0.03 0.15 -0.04 1.41 0.36 1ciiA1 GLU 187 H -0.25 0.63 -0.07 -0.55 8.60 8.36 1ciiA1 GLU 187 HA -0.01 -0.04 0.27 -0.75 4.29 3.76 1ciiA1 GLU 187 HB2 -0.06 0.12 0.09 -0.04 2.09 2.20 1ciiA1 GLU 187 HB3 -0.00 -0.05 -0.04 -0.04 1.99 1.86 1ciiA1 GLU 187 HG2 0.10 -0.03 -0.00 -0.04 2.34 2.37 1ciiA1 GLU 187 HG3 0.11 0.02 0.02 -0.04 2.34 2.44 1ciiA1 LYS 188 H -0.11 0.57 -0.12 -0.55 8.42 8.21 1ciiA1 LYS 188 HA -0.06 -0.04 0.45 -0.75 4.32 3.91 1ciiA1 LYS 188 HB2 -0.08 0.17 0.28 -0.04 1.87 2.20 1ciiA1 LYS 188 HB3 -0.06 -0.09 0.11 -0.04 1.79 1.70 1ciiA1 LYS 188 HG2 -0.04 -0.09 0.09 -0.04 1.46 1.37 1ciiA1 LYS 188 HG3 -0.06 0.23 0.19 -0.04 1.46 1.78 1ciiA1 LYS 188 HD2 -0.06 0.00 0.02 -0.04 1.69 1.61 1ciiA1 LYS 188 HD3 -0.04 -0.07 0.03 -0.04 1.68 1.56 1ciiA1 LYS 188 HE2 -0.04 -0.05 0.01 -0.04 2.99 2.87 1ciiA1 LYS 188 HE3 -0.05 0.06 -0.05 -0.04 2.99 2.91 1ciiA1 ARG 189 H -0.14 0.67 -0.03 -0.55 8.46 8.41 1ciiA1 ARG 189 HA -0.10 -0.06 0.31 -0.75 4.34 3.74 1ciiA1 ARG 189 HB2 -0.13 0.01 0.12 -0.04 1.90 1.86 1ciiA1 ARG 189 HB3 -0.19 0.12 0.25 -0.04 1.80 1.95 1ciiA1 ARG 189 HG2 -0.11 -0.06 -0.00 -0.04 1.67 1.45 1ciiA1 ARG 189 HG3 -0.13 -0.04 -0.11 -0.04 1.67 1.35 1ciiA1 ARG 189 HD2 -0.08 -0.00 0.04 -0.04 3.22 3.13 1ciiA1 ARG 189 HD3 -0.08 -0.04 0.07 -0.04 3.22 3.12 1ciiA1 GLN 190 H -0.16 0.79 0.11 -0.55 8.47 8.66 1ciiA1 GLN 190 HA -0.16 -0.03 0.32 -0.75 4.36 3.73 1ciiA1 GLN 190 HB2 0.06 0.00 0.06 -0.04 2.15 2.23 1ciiA1 GLN 190 HB3 0.04 0.09 0.09 -0.04 2.02 2.20 1ciiA1 GLN 190 HG2 0.04 -0.02 -0.17 -0.04 2.40 2.21 1ciiA1 GLN 190 HG3 0.04 -0.04 0.06 -0.04 2.39 2.40 1ciiA1 GLN 190 HE21 0.30 -0.01 -0.04 -0.04 6.97 7.18 1ciiA1 GLN 190 HE22 0.50 0.01 -0.06 -0.04 7.69 8.10 1ciiA1 LYS 191 H -0.06 0.69 -0.24 -0.55 8.42 8.25 1ciiA1 LYS 191 HA -0.04 -0.02 0.46 -0.75 4.32 3.97 1ciiA1 LYS 191 HB2 -0.03 0.13 0.17 -0.04 1.87 2.10 1ciiA1 LYS 191 HB3 -0.04 0.07 0.14 -0.04 1.79 1.92 1ciiA1 LYS 191 HG2 -0.02 -0.08 0.02 -0.04 1.46 1.33 1ciiA1 LYS 191 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1ciiA1 LYS 191 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 1ciiA1 LYS 191 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1ciiA1 LYS 191 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 1ciiA1 LYS 191 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1ciiA1 ASP 192 H -0.08 0.55 0.05 -0.55 8.40 8.37 1ciiA1 ASP 192 HA -0.05 -0.03 0.39 -0.75 4.63 4.18 1ciiA1 ASP 192 HB2 -0.09 0.18 0.20 -0.04 2.71 2.96 1ciiA1 ASP 192 HB3 -0.06 -0.08 0.06 -0.04 2.70 2.58 1ciiA1 ALA 193 H -0.17 0.63 -0.26 -0.55 8.40 8.05 1ciiA1 ALA 193 HA -0.19 -0.04 0.41 -0.75 4.34 3.77 1ciiA1 ALA 193 HB3 -0.67 0.08 0.06 -0.04 1.41 0.83 1ciiA1 GLN 194 H -0.15 0.61 -0.04 -0.55 8.47 8.34 1ciiA1 GLN 194 HA 0.01 -0.07 0.37 -0.75 4.36 3.92 1ciiA1 GLN 194 HB2 -0.03 0.15 0.27 -0.04 2.15 2.49 1ciiA1 GLN 194 HB3 0.01 -0.10 0.10 -0.04 2.02 1.99 1ciiA1 GLN 194 HG2 0.06 -0.09 0.05 -0.04 2.40 2.38 1ciiA1 GLN 194 HG3 -0.08 0.45 0.16 -0.04 2.39 2.88 1ciiA1 GLN 194 HE21 0.06 -0.03 -0.05 -0.04 6.97 6.92 1ciiA1 GLN 194 HE22 0.11 -0.01 -0.04 -0.04 7.69 7.70 1ciiA1 ASN 195 H -0.05 0.63 -0.13 -0.55 8.53 8.44 1ciiA1 ASN 195 HA -0.01 -0.02 0.39 -0.75 4.76 4.36 1ciiA1 ASN 195 HB2 -0.03 0.18 0.26 -0.04 2.88 3.24 1ciiA1 ASN 195 HB3 -0.02 -0.06 0.04 -0.04 2.79 2.71 1ciiA1 ASN 195 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.91 1ciiA1 ASN 195 HD22 -0.02 -0.01 0.00 -0.04 7.74 7.67 1ciiA1 ALA 196 H -0.04 0.76 0.00 -0.55 8.40 8.57 1ciiA1 ALA 196 HA -0.01 -0.06 0.32 -0.75 4.34 3.83 1ciiA1 ALA 196 HB3 -0.03 0.06 0.20 -0.04 1.41 1.61 1ciiA1 ASP 197 H 0.00 0.67 -0.12 -0.55 8.40 8.40 1ciiA1 ASP 197 HA 0.03 -0.06 0.37 -0.75 4.63 4.21 1ciiA1 ASP 197 HB2 0.05 0.28 0.25 -0.04 2.71 3.25 1ciiA1 ASP 197 HB3 0.05 -0.08 0.07 -0.04 2.70 2.70 1ciiA1 LYS 198 H 0.01 0.59 -0.02 -0.55 8.42 8.45 1ciiA1 LYS 198 HA 0.02 -0.07 0.32 -0.75 4.32 3.83 1ciiA1 LYS 198 HB2 0.01 0.00 0.16 -0.04 1.87 2.00 1ciiA1 LYS 198 HB3 0.01 0.10 0.16 -0.04 1.79 2.02 1ciiA1 LYS 198 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 1ciiA1 LYS 198 HG3 0.01 -0.04 0.09 -0.04 1.46 1.47 1ciiA1 LYS 198 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 1ciiA1 LYS 198 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1ciiA1 LYS 198 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1ciiA1 LYS 198 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1ciiA1 LYS 199 H 0.01 0.56 -0.24 -0.55 8.42 8.19 1ciiA1 LYS 199 HA 0.02 -0.03 0.45 -0.75 4.32 4.00 1ciiA1 LYS 199 HB2 0.00 -0.04 0.06 -0.04 1.87 1.86 1ciiA1 LYS 199 HB3 0.00 0.14 0.21 -0.04 1.79 2.09 1ciiA1 LYS 199 HG2 0.00 -0.01 -0.24 -0.04 1.46 1.17 1ciiA1 LYS 199 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1ciiA1 LYS 199 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.63 1ciiA1 LYS 199 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1ciiA1 LYS 199 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1ciiA1 LYS 199 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1ciiA1 ALA 200 H 0.00 0.61 0.06 -0.55 8.40 8.53 1ciiA1 ALA 200 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 1ciiA1 ALA 200 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.38 1ciiA1 ALA 201 H 0.01 0.59 -0.05 -0.55 8.40 8.41 1ciiA1 ALA 201 HA 0.01 0.03 0.26 -0.75 4.34 3.89 1ciiA1 ALA 201 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1ciiA1 ASP 202 H 0.03 0.56 -0.15 -0.55 8.40 8.29 1ciiA1 ASP 202 HA 0.04 -0.03 0.41 -0.75 4.63 4.30 1ciiA1 ASP 202 HB2 0.04 0.13 0.27 -0.04 2.71 3.11 1ciiA1 ASP 202 HB3 0.04 -0.09 0.11 -0.04 2.70 2.72 1ciiA1 MET 203 H 0.05 0.76 -0.03 -0.55 8.47 8.71 1ciiA1 MET 203 HA 0.19 -0.11 0.29 -0.75 4.52 4.15 1ciiA1 MET 203 HB2 0.02 0.31 0.21 -0.04 2.15 2.65 1ciiA1 MET 203 HB3 0.00 0.10 0.20 -0.04 2.03 2.30 1ciiA1 MET 203 HG2 -0.20 -0.04 -0.01 -0.04 2.63 2.34 1ciiA1 MET 203 HG3 0.06 -0.08 0.07 -0.04 2.56 2.57 1ciiA1 MET 203 HE3 -0.04 -0.02 -0.03 -0.04 2.10 1.98 1ciiA1 LEU 204 H 0.05 0.76 -0.17 -0.55 8.37 8.45 1ciiA1 LEU 204 HA 0.07 -0.05 0.32 -0.75 4.35 3.93 1ciiA1 LEU 204 HB2 -0.01 -0.04 -0.08 -0.04 1.64 1.48 1ciiA1 LEU 204 HB3 0.02 0.11 0.04 -0.04 1.64 1.78 1ciiA1 LEU 204 HG 0.01 -0.06 -0.09 -0.04 1.64 1.46 1ciiA1 LEU 204 HD13 -0.10 -0.00 -0.08 -0.04 0.93 0.71 1ciiA1 LEU 204 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.75 1ciiA1 ALA 205 H 0.08 0.71 -0.09 -0.55 8.40 8.55 1ciiA1 ALA 205 HA 0.07 -0.00 0.64 -0.75 4.34 4.29 1ciiA1 ALA 205 HB3 0.04 -0.00 0.17 -0.04 1.41 1.58 1ciiA1 GLU 206 H 0.10 0.66 0.07 -0.55 8.60 8.88 1ciiA1 GLU 206 HA 0.01 -0.05 0.30 -0.75 4.29 3.79 1ciiA1 GLU 206 HB2 0.07 -0.04 0.05 -0.04 2.09 2.13 1ciiA1 GLU 206 HB3 0.21 0.27 0.16 -0.04 1.99 2.59 1ciiA1 GLU 206 HG2 -0.14 -0.01 -0.04 -0.04 2.34 2.11 1ciiA1 GLU 206 HG3 -0.36 0.01 -0.36 -0.04 2.34 1.59 1ciiA1 TYR 207 H 0.30 0.55 -0.31 -0.55 8.29 8.28 1ciiA1 TYR 207 HA -0.07 -0.03 0.30 -0.75 4.56 4.01 1ciiA1 TYR 207 HB2 0.23 0.07 0.11 -0.04 3.06 3.42 1ciiA1 TYR 207 HB3 0.07 0.20 0.15 -0.04 2.98 3.35 1ciiA1 TYR 207 HD2 0.14 0.02 -0.06 -0.04 7.15 7.21 1ciiA1 TYR 207 HE2 -0.03 0.04 0.00 -0.04 6.85 6.83 1ciiA1 GLU 208 H 0.23 0.44 -0.04 -0.55 8.60 8.68 1ciiA1 GLU 208 HA 0.04 -0.07 0.43 -0.75 4.29 3.92 1ciiA1 GLU 208 HB2 0.08 0.12 0.22 -0.04 2.09 2.47 1ciiA1 GLU 208 HB3 0.07 -0.09 0.12 -0.04 1.99 2.05 1ciiA1 GLU 208 HG2 0.23 0.17 0.19 -0.04 2.34 2.88 1ciiA1 GLU 208 HG3 0.10 -0.00 0.10 -0.04 2.34 2.51 1ciiA1 ARG 209 H 0.02 0.68 -0.14 -0.55 8.46 8.47 1ciiA1 ARG 209 HA -0.01 -0.07 0.27 -0.75 4.34 3.77 1ciiA1 ARG 209 HB2 0.00 0.00 -0.03 -0.04 1.90 1.84 1ciiA1 ARG 209 HB3 -0.04 0.11 0.05 -0.04 1.80 1.88 1ciiA1 ARG 209 HG2 -0.01 -0.05 0.08 -0.04 1.67 1.66 1ciiA1 ARG 209 HG3 -0.00 -0.03 -0.00 -0.04 1.67 1.59 1ciiA1 ARG 209 HD2 -0.04 -0.00 -0.05 -0.04 3.22 3.09 1ciiA1 ARG 209 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 1ciiA1 ARG 210 H -0.13 0.63 -0.43 -0.55 8.46 7.98 1ciiA1 ARG 210 HA -0.11 0.02 0.77 -0.75 4.34 4.26 1ciiA1 ARG 210 HB2 -0.31 0.21 0.20 -0.04 1.90 1.95 1ciiA1 ARG 210 HB3 -0.22 -0.12 0.03 -0.04 1.80 1.46 1ciiA1 ARG 210 HG2 -0.17 -0.07 -0.04 -0.04 1.67 1.35 1ciiA1 ARG 210 HG3 -0.23 0.20 -0.11 -0.04 1.67 1.49 1ciiA1 ARG 210 HD2 -0.53 0.02 -0.06 -0.04 3.22 2.61 1ciiA1 ARG 210 HD3 -0.26 -0.05 -0.04 -0.04 3.22 2.83 1ciiA1 LYS 211 H -0.23 0.63 0.25 -0.55 8.42 8.51 1ciiA1 LYS 211 HA -0.13 -0.04 0.39 -0.75 4.32 3.79 1ciiA1 LYS 211 HB2 -0.26 0.04 0.14 -0.04 1.87 1.75 1ciiA1 LYS 211 HB3 -0.04 0.10 0.26 -0.04 1.79 2.07 1ciiA1 LYS 211 HG2 0.09 -0.04 -0.09 -0.04 1.46 1.38 1ciiA1 LYS 211 HG3 0.12 -0.05 0.07 -0.04 1.46 1.55 1ciiA1 LYS 211 HD2 0.16 -0.01 0.03 -0.04 1.69 1.82 1ciiA1 LYS 211 HD3 0.11 0.03 0.04 -0.04 1.68 1.81 1ciiA1 LYS 211 HE2 0.14 -0.02 -0.01 -0.04 2.99 3.06 1ciiA1 LYS 211 HE3 0.44 -0.03 0.01 -0.04 2.99 3.37 1ciiA1 GLY 212 H -0.03 0.71 -0.17 -0.55 8.43 8.39 1ciiA1 GLY 212 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 1ciiA1 GLY 212 HA3 -0.00 0.09 0.25 -0.51 4.01 3.84 1ciiA1 ILE 213 H -0.03 0.36 -0.25 -0.55 8.25 7.77 1ciiA1 ILE 213 HA 0.00 -0.04 0.42 -0.75 4.18 3.81 1ciiA1 ILE 213 HB -0.05 0.29 0.24 -0.04 1.89 2.32 1ciiA1 ILE 213 HG12 -0.01 -0.08 0.09 -0.04 1.49 1.45 1ciiA1 ILE 213 HG13 -0.03 0.12 0.15 -0.04 1.21 1.41 1ciiA1 ILE 213 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1ciiA1 ILE 213 HD13 -0.03 -0.01 0.06 -0.04 0.88 0.85 1ciiA1 LEU 214 H -0.02 0.51 -0.16 -0.55 8.37 8.15 1ciiA1 LEU 214 HA 0.07 -0.04 0.44 -0.75 4.35 4.07 1ciiA1 LEU 214 HB2 0.04 0.30 0.29 -0.04 1.64 2.23 1ciiA1 LEU 214 HB3 0.10 -0.07 0.03 -0.04 1.64 1.66 1ciiA1 LEU 214 HG -0.12 0.06 -0.03 -0.04 1.64 1.51 1ciiA1 LEU 214 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.78 1ciiA1 LEU 214 HD23 -0.24 -0.02 -0.06 -0.04 0.89 0.53 1ciiA1 ASP 215 H 0.06 0.62 0.02 -0.55 8.40 8.55 1ciiA1 ASP 215 HA 0.06 -0.04 0.31 -0.75 4.63 4.20 1ciiA1 ASP 215 HB2 0.02 0.22 0.20 -0.04 2.71 3.12 1ciiA1 ASP 215 HB3 0.01 -0.06 0.04 -0.04 2.70 2.65 1ciiA1 THR 216 H 0.04 0.45 -0.40 -0.55 8.28 7.82 1ciiA1 THR 216 HA 0.02 -0.01 0.48 -0.75 4.39 4.12 1ciiA1 THR 216 HB 0.03 0.13 0.26 -0.04 4.32 4.70 1ciiA1 THR 216 HG23 0.01 -0.04 0.00 -0.04 1.22 1.16 1ciiA1 ARG 217 H 0.08 0.89 0.23 -0.55 8.46 9.11 1ciiA1 ARG 217 HA 0.06 -0.09 0.35 -0.75 4.34 3.91 1ciiA1 ARG 217 HB2 0.11 0.16 0.21 -0.04 1.90 2.35 1ciiA1 ARG 217 HB3 0.36 0.04 0.16 -0.04 1.80 2.32 1ciiA1 ARG 217 HG2 0.14 -0.02 0.04 -0.04 1.67 1.79 1ciiA1 ARG 217 HG3 0.24 -0.02 0.07 -0.04 1.67 1.93 1ciiA1 ARG 217 HD2 0.07 -0.03 0.06 -0.04 3.22 3.28 1ciiA1 ARG 217 HD3 0.06 -0.05 0.11 -0.04 3.22 3.30 1ciiA1 LEU 218 H 0.13 0.67 -0.36 -0.55 8.37 8.26 1ciiA1 LEU 218 HA -0.40 0.03 0.47 -0.75 4.35 3.70 1ciiA1 LEU 218 HB2 0.19 0.01 0.02 -0.04 1.64 1.81 1ciiA1 LEU 218 HB3 0.02 0.10 0.08 -0.04 1.64 1.81 1ciiA1 LEU 218 HG -0.12 -0.06 -0.14 -0.04 1.64 1.28 1ciiA1 LEU 218 HD13 -0.48 -0.01 0.03 -0.04 0.93 0.43 1ciiA1 LEU 218 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1ciiA1 SER 219 H -0.01 0.53 0.03 -0.55 8.46 8.47 1ciiA1 SER 219 HA -0.04 -0.04 0.41 -0.75 4.49 4.07 1ciiA1 SER 219 HB2 -0.01 0.18 0.28 -0.04 3.95 4.36 1ciiA1 SER 219 HB3 -0.02 -0.08 0.03 -0.04 3.93 3.82 1ciiA1 GLU 220 H -0.02 0.60 -0.20 -0.55 8.60 8.44 1ciiA1 GLU 220 HA -0.02 -0.02 0.44 -0.75 4.29 3.93 1ciiA1 GLU 220 HB2 -0.01 0.19 0.15 -0.04 2.09 2.38 1ciiA1 GLU 220 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1ciiA1 GLU 220 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.27 1ciiA1 GLU 220 HG3 0.00 0.12 -0.08 -0.04 2.34 2.35 1ciiA1 LEU 221 H -0.09 0.47 -0.17 -0.55 8.37 8.04 1ciiA1 LEU 221 HA -0.08 -0.08 0.24 -0.75 4.35 3.67 1ciiA1 LEU 221 HB2 -0.26 0.17 0.31 -0.04 1.64 1.82 1ciiA1 LEU 221 HB3 -0.21 0.03 0.09 -0.04 1.64 1.51 1ciiA1 LEU 221 HG -0.14 -0.08 -0.01 -0.04 1.64 1.37 1ciiA1 LEU 221 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.70 1ciiA1 LEU 221 HD23 -0.49 -0.00 0.00 -0.04 0.89 0.36 1ciiA1 GLU 222 H -0.09 0.61 -0.03 -0.55 8.60 8.54 1ciiA1 GLU 222 HA -0.06 0.00 0.45 -0.75 4.29 3.93 1ciiA1 GLU 222 HB2 -0.05 0.07 0.18 -0.04 2.09 2.25 1ciiA1 GLU 222 HB3 -0.04 -0.05 0.05 -0.04 1.99 1.90 1ciiA1 GLU 222 HG2 -0.06 -0.02 0.04 -0.04 2.34 2.25 1ciiA1 GLU 222 HG3 -0.10 0.06 0.03 -0.04 2.34 2.29 1ciiA1 LYS 223 H -0.04 0.80 -0.04 -0.55 8.42 8.59 1ciiA1 LYS 223 HA -0.02 -0.04 0.37 -0.75 4.32 3.87 1ciiA1 LYS 223 HB2 -0.02 0.15 0.33 -0.04 1.87 2.29 1ciiA1 LYS 223 HB3 -0.02 -0.10 0.09 -0.04 1.79 1.73 1ciiA1 LYS 223 HG2 -0.02 -0.09 0.07 -0.04 1.46 1.39 1ciiA1 LYS 223 HG3 -0.02 0.23 0.14 -0.04 1.46 1.76 1ciiA1 LYS 223 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 1ciiA1 LYS 223 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.59 1ciiA1 LYS 223 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1ciiA1 LYS 223 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.90 1ciiA1 ASN 224 H -0.03 0.69 0.07 -0.55 8.53 8.71 1ciiA1 ASN 224 HA -0.02 -0.05 0.32 -0.75 4.76 4.26 1ciiA1 ASN 224 HB2 -0.02 -0.08 0.09 -0.04 2.88 2.83 1ciiA1 ASN 224 HB3 -0.02 -0.01 0.09 -0.04 2.79 2.82 1ciiA1 ASN 224 HD21 -0.03 -0.03 -0.12 -0.04 7.03 6.82 1ciiA1 ASN 224 HD22 -0.02 -0.05 -0.08 -0.04 7.74 7.55 1ciiA1 GLY 225 H -0.04 0.53 -0.47 -0.55 8.43 7.90 1ciiA1 GLY 225 HA2 -0.03 -0.07 0.35 -0.51 4.01 3.75 1ciiA1 GLY 225 HA3 -0.04 0.11 0.35 -0.51 4.01 3.93 1ciiA1 GLY 226 H -0.02 0.64 0.00 -0.55 8.43 8.50 1ciiA1 GLY 226 HA2 -0.02 0.03 0.62 -0.51 4.01 4.13 1ciiA1 GLY 226 HA3 -0.02 0.06 0.37 -0.51 4.01 3.92 1ciiA1 ALA 227 H -0.02 0.53 -0.01 -0.55 8.40 8.36 1ciiA1 ALA 227 HA -0.01 -0.03 0.34 -0.75 4.34 3.89 1ciiA1 ALA 227 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1ciiA1 ALA 228 H -0.01 0.57 -0.25 -0.55 8.40 8.17 1ciiA1 ALA 228 HA -0.01 -0.02 0.40 -0.75 4.34 3.96 1ciiA1 ALA 228 HB3 -0.01 0.03 0.08 -0.04 1.41 1.46 1ciiA1 LEU 229 H -0.01 0.41 -0.14 -0.55 8.37 8.07 1ciiA1 LEU 229 HA -0.01 -0.03 0.35 -0.75 4.35 3.91 1ciiA1 LEU 229 HB2 -0.01 0.15 0.34 -0.04 1.64 2.07 1ciiA1 LEU 229 HB3 -0.01 -0.03 0.14 -0.04 1.64 1.70 1ciiA1 LEU 229 HG -0.01 0.05 0.06 -0.04 1.64 1.69 1ciiA1 LEU 229 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1ciiA1 LEU 229 HD23 -0.01 -0.02 0.08 -0.04 0.89 0.90 1ciiA1 ALA 230 H -0.01 0.63 -0.13 -0.55 8.40 8.34 1ciiA1 ALA 230 HA -0.01 -0.05 0.30 -0.75 4.34 3.83 1ciiA1 ALA 230 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 1ciiA1 VAL 231 H -0.01 0.50 -0.03 -0.55 8.24 8.14 1ciiA1 VAL 231 HA -0.01 -0.08 0.29 -0.75 4.13 3.59 1ciiA1 VAL 231 HB -0.01 0.20 0.17 -0.04 2.12 2.44 1ciiA1 VAL 231 HG13 -0.00 -0.03 0.02 -0.04 0.97 0.91 1ciiA1 VAL 231 HG23 -0.01 0.07 0.13 -0.04 0.95 1.09 1ciiA1 LEU 232 H -0.01 0.63 -0.39 -0.55 8.37 8.05 1ciiA1 LEU 232 HA -0.01 0.00 0.71 -0.75 4.35 4.31 1ciiA1 LEU 232 HB2 -0.01 0.16 0.22 -0.04 1.64 1.98 1ciiA1 LEU 232 HB3 -0.01 -0.07 0.09 -0.04 1.64 1.61 1ciiA1 LEU 232 HG -0.01 0.22 -0.04 -0.04 1.64 1.77 1ciiA1 LEU 232 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.75 1ciiA1 LEU 232 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.76 1ciiA1 ASP 233 H -0.01 0.62 0.24 -0.55 8.40 8.70 1ciiA1 ASP 233 HA -0.01 -0.01 0.35 -0.75 4.63 4.21 1ciiA1 ASP 233 HB2 -0.01 0.06 0.19 -0.04 2.71 2.91 1ciiA1 ASP 233 HB3 -0.01 -0.05 -0.01 -0.04 2.70 2.59 1ciiA1 ALA 234 H -0.01 0.68 -0.15 -0.55 8.40 8.39 1ciiA1 ALA 234 HA -0.00 0.06 0.52 -0.75 4.34 4.16 1ciiA1 ALA 234 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 1ciiA1 GLN 235 H -0.00 0.41 -0.25 -0.55 8.47 8.07 1ciiA1 GLN 235 HA -0.00 -0.01 0.55 -0.75 4.36 4.14 1ciiA1 GLN 235 HB2 -0.00 0.38 0.45 -0.04 2.15 2.94 1ciiA1 GLN 235 HB3 -0.00 -0.04 0.12 -0.04 2.02 2.05 1ciiA1 GLN 235 HG2 -0.00 -0.07 0.10 -0.04 2.40 2.39 1ciiA1 GLN 235 HG3 -0.00 -0.07 0.13 -0.04 2.39 2.41 1ciiA1 GLN 235 HE21 -0.00 -0.06 0.05 -0.04 6.97 6.92 1ciiA1 GLN 235 HE22 -0.00 -0.07 0.08 -0.04 7.69 7.66 1ciiA1 GLN 236 H -0.00 0.81 -0.03 -0.55 8.47 8.70 1ciiA1 GLN 236 HA -0.00 -0.01 0.35 -0.75 4.36 3.94 1ciiA1 GLN 236 HB2 -0.00 -0.07 0.10 -0.04 2.15 2.14 1ciiA1 GLN 236 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 1ciiA1 GLN 236 HG2 -0.00 -0.01 -0.07 -0.04 2.40 2.27 1ciiA1 GLN 236 HG3 -0.00 0.29 -0.13 -0.04 2.39 2.50 1ciiA1 GLN 236 HE21 -0.00 -0.06 -0.04 -0.04 6.97 6.83 1ciiA1 GLN 236 HE22 -0.00 0.11 -0.18 -0.04 7.69 7.57 1ciiA1 ALA 237 H -0.00 0.20 -1.18 -0.55 8.40 6.88 1ciiA1 ALA 237 HA -0.00 0.07 0.65 -0.75 4.34 4.30 1ciiA1 ALA 237 HB3 -0.00 0.10 0.18 -0.04 1.41 1.65 1ciiA1 ARG 238 H -0.00 0.48 0.15 -0.55 8.46 8.54 1ciiA1 ARG 238 HA -0.00 0.01 0.34 -0.75 4.34 3.93 1ciiA1 ARG 238 HB2 -0.00 0.04 0.09 -0.04 1.90 1.98 1ciiA1 ARG 238 HB3 -0.00 -0.03 0.10 -0.04 1.80 1.83 1ciiA1 ARG 238 HG2 -0.00 -0.03 0.11 -0.04 1.67 1.70 1ciiA1 ARG 238 HG3 -0.00 0.20 0.28 -0.04 1.67 2.11 1ciiA1 ARG 238 HD2 -0.00 0.10 0.20 -0.04 3.22 3.47 1ciiA1 ARG 238 HD3 -0.00 -0.04 0.07 -0.04 3.22 3.20 1ciiA1 LEU 239 H -0.00 0.52 -0.18 -0.55 8.37 8.16 1ciiA1 LEU 239 HA -0.00 -0.02 0.33 -0.75 4.35 3.90 1ciiA1 LEU 239 HB2 -0.00 0.13 0.10 -0.04 1.64 1.82 1ciiA1 LEU 239 HB3 -0.00 0.05 -0.08 -0.04 1.64 1.57 1ciiA1 LEU 239 HG -0.00 -0.03 0.06 -0.04 1.64 1.62 1ciiA1 LEU 239 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 1ciiA1 LEU 239 HD23 -0.00 -0.02 -0.17 -0.04 0.89 0.66 1ciiA1 LEU 240 H -0.00 0.45 -0.51 -0.55 8.37 7.76 1ciiA1 LEU 240 HA -0.00 0.01 0.63 -0.75 4.35 4.24 1ciiA1 LEU 240 HB2 -0.00 0.12 0.22 -0.04 1.64 1.94 1ciiA1 LEU 240 HB3 -0.00 -0.09 0.08 -0.04 1.64 1.59 1ciiA1 LEU 240 HG -0.00 0.59 0.22 -0.04 1.64 2.41 1ciiA1 LEU 240 HD13 -0.00 -0.04 0.05 -0.04 0.93 0.90 1ciiA1 LEU 240 HD23 -0.00 -0.04 -0.02 -0.04 0.89 0.78 1ciiA1 GLY 241 H -0.00 0.59 0.06 -0.55 8.43 8.54 1ciiA1 GLY 241 HA2 -0.00 0.01 0.47 -0.51 4.01 3.98 1ciiA1 GLY 241 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 1ciiA1 GLN 242 H -0.00 0.61 -0.25 -0.55 8.47 8.28 1ciiA1 GLN 242 HA -0.00 0.02 0.52 -0.75 4.36 4.14 1ciiA1 GLN 242 HB2 -0.00 0.14 0.10 -0.04 2.15 2.35 1ciiA1 GLN 242 HB3 -0.00 -0.01 -0.01 -0.04 2.02 1.96 1ciiA1 GLN 242 HG2 -0.00 -0.04 0.02 -0.04 2.40 2.34 1ciiA1 GLN 242 HG3 -0.00 0.00 -0.03 -0.04 2.39 2.32 1ciiA1 GLN 242 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.89 1ciiA1 GLN 242 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.55 1ciiA1 GLN 243 H -0.00 0.60 -0.05 -0.55 8.47 8.47 1ciiA1 GLN 243 HA -0.00 -0.04 0.31 -0.75 4.36 3.87 1ciiA1 GLN 243 HB2 -0.00 0.20 0.26 -0.04 2.15 2.57 1ciiA1 GLN 243 HB3 -0.00 0.11 0.23 -0.04 2.02 2.32 1ciiA1 GLN 243 HG2 -0.00 -0.05 -0.05 -0.04 2.40 2.26 1ciiA1 GLN 243 HG3 -0.00 -0.04 0.07 -0.04 2.39 2.37 1ciiA1 GLN 243 HE21 -0.00 0.00 0.00 -0.04 6.97 6.93 1ciiA1 GLN 243 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.62 1ciiA1 THR 244 H -0.00 0.52 -0.21 -0.55 8.28 8.04 1ciiA1 THR 244 HA -0.00 -0.00 0.30 -0.75 4.39 3.94 1ciiA1 THR 244 HB -0.00 -0.03 -0.00 -0.04 4.32 4.24 1ciiA1 THR 244 HG23 -0.00 0.03 0.06 -0.04 1.22 1.26 1ciiA1 ARG 245 H -0.00 0.42 -0.11 -0.55 8.46 8.21 1ciiA1 ARG 245 HA -0.00 -0.05 0.38 -0.75 4.34 3.92 1ciiA1 ARG 245 HB2 -0.00 0.16 0.25 -0.04 1.90 2.27 1ciiA1 ARG 245 HB3 -0.00 -0.09 0.10 -0.04 1.80 1.77 1ciiA1 ARG 245 HG2 -0.00 -0.09 0.11 -0.04 1.67 1.64 1ciiA1 ARG 245 HG3 -0.00 0.18 0.22 -0.04 1.67 2.03 1ciiA1 ARG 245 HD2 -0.00 0.00 0.07 -0.04 3.22 3.25 1ciiA1 ARG 245 HD3 -0.00 -0.07 0.05 -0.04 3.22 3.15 1ciiA1 ASN 246 H -0.00 0.73 -0.18 -0.55 8.53 8.53 1ciiA1 ASN 246 HA 0.00 -0.06 0.34 -0.75 4.76 4.29 1ciiA1 ASN 246 HB2 0.00 -0.03 0.03 -0.04 2.88 2.83 1ciiA1 ASN 246 HB3 -0.00 0.21 0.17 -0.04 2.79 3.13 1ciiA1 ASN 246 HD21 0.00 0.02 -0.14 -0.04 7.03 6.87 1ciiA1 ASN 246 HD22 0.00 0.02 -0.21 -0.04 7.74 7.50 1ciiA1 ASP 247 H -0.00 0.72 0.07 -0.55 8.40 8.63 1ciiA1 ASP 247 HA 0.00 -0.06 0.37 -0.75 4.63 4.19 1ciiA1 ASP 247 HB2 -0.00 0.14 0.18 -0.04 2.71 2.99 1ciiA1 ASP 247 HB3 -0.00 -0.07 0.07 -0.04 2.70 2.66 1ciiA1 ARG 248 H -0.00 0.54 -0.39 -0.55 8.46 8.06 1ciiA1 ARG 248 HA -0.00 -0.01 0.51 -0.75 4.34 4.09 1ciiA1 ARG 248 HB2 -0.00 -0.02 0.06 -0.04 1.90 1.90 1ciiA1 ARG 248 HB3 -0.00 0.18 0.28 -0.04 1.80 2.22 1ciiA1 ARG 248 HG2 0.00 -0.04 -0.16 -0.04 1.67 1.43 1ciiA1 ARG 248 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.63 1ciiA1 ARG 248 HD2 -0.00 -0.00 0.00 -0.04 3.22 3.18 1ciiA1 ARG 248 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.20 1ciiA1 ALA 249 H 0.00 0.73 0.20 -0.55 8.40 8.79 1ciiA1 ALA 249 HA 0.00 -0.07 0.39 -0.75 4.34 3.90 1ciiA1 ALA 249 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1ciiA1 ILE 250 H 0.00 0.67 -0.25 -0.55 8.25 8.12 1ciiA1 ILE 250 HA 0.00 -0.05 0.34 -0.75 4.18 3.72 1ciiA1 ILE 250 HB 0.00 0.25 0.12 -0.04 1.89 2.21 1ciiA1 ILE 250 HG12 0.00 0.48 -0.06 -0.04 1.49 1.87 1ciiA1 ILE 250 HG13 0.00 -0.06 -0.08 -0.04 1.21 1.03 1ciiA1 ILE 250 HG23 0.00 -0.03 -0.07 -0.04 0.93 0.79 1ciiA1 ILE 250 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.72 1ciiA1 SER 251 H 0.00 0.51 -0.17 -0.55 8.46 8.25 1ciiA1 SER 251 HA 0.00 -0.03 0.37 -0.75 4.49 4.07 1ciiA1 SER 251 HB2 0.00 0.00 0.23 -0.04 3.95 4.14 1ciiA1 SER 251 HB3 0.00 -0.08 0.08 -0.04 3.93 3.89 1ciiA1 GLU 252 H 0.00 0.35 -0.02 -0.55 8.60 8.38 1ciiA1 GLU 252 HA 0.00 -0.02 0.35 -0.75 4.29 3.87 1ciiA1 GLU 252 HB2 0.00 0.15 0.25 -0.04 2.09 2.46 1ciiA1 GLU 252 HB3 0.00 -0.05 0.06 -0.04 1.99 1.96 1ciiA1 GLU 252 HG2 0.00 -0.04 0.07 -0.04 2.34 2.33 1ciiA1 GLU 252 HG3 0.00 0.10 0.04 -0.04 2.34 2.43 1ciiA1 ALA 253 H 0.00 0.56 0.03 -0.55 8.40 8.45 1ciiA1 ALA 253 HA 0.01 -0.06 0.39 -0.75 4.34 3.92 1ciiA1 ALA 253 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1ciiA1 ARG 254 H 0.00 0.81 -0.07 -0.55 8.46 8.65 1ciiA1 ARG 254 HA 0.00 -0.07 0.36 -0.75 4.34 3.88 1ciiA1 ARG 254 HB2 0.00 0.25 0.19 -0.04 1.90 2.30 1ciiA1 ARG 254 HB3 0.00 0.06 0.15 -0.04 1.80 1.98 1ciiA1 ARG 254 HG2 0.00 -0.05 0.05 -0.04 1.67 1.63 1ciiA1 ARG 254 HG3 0.00 -0.06 0.09 -0.04 1.67 1.66 1ciiA1 ARG 254 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.15 1ciiA1 ARG 254 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 1ciiA1 ASN 255 H 0.00 0.65 -0.23 -0.55 8.53 8.41 1ciiA1 ASN 255 HA 0.00 -0.02 0.49 -0.75 4.76 4.48 1ciiA1 ASN 255 HB2 0.00 0.24 0.27 -0.04 2.88 3.35 1ciiA1 ASN 255 HB3 0.00 -0.13 0.06 -0.04 2.79 2.69 1ciiA1 ASN 255 HD21 0.00 -0.07 -0.10 -0.04 7.03 6.82 1ciiA1 ASN 255 HD22 0.00 -0.05 -0.05 -0.04 7.74 7.60 1ciiA1 LYS 256 H 0.00 0.56 0.17 -0.55 8.42 8.60 1ciiA1 LYS 256 HA 0.01 -0.04 0.38 -0.75 4.32 3.92 1ciiA1 LYS 256 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 1ciiA1 LYS 256 HB3 0.01 0.08 0.12 -0.04 1.79 1.95 1ciiA1 LYS 256 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 1ciiA1 LYS 256 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1ciiA1 LYS 256 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1ciiA1 LYS 256 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1ciiA1 LYS 256 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1ciiA1 LYS 256 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1ciiA1 LEU 257 H 0.01 0.70 -0.28 -0.55 8.37 8.25 1ciiA1 LEU 257 HA 0.01 -0.02 0.38 -0.75 4.35 3.96 1ciiA1 LEU 257 HB2 0.00 0.01 -0.02 -0.04 1.64 1.60 1ciiA1 LEU 257 HB3 0.00 0.25 0.09 -0.04 1.64 1.94 1ciiA1 LEU 257 HG 0.00 -0.06 -0.18 -0.04 1.64 1.36 1ciiA1 LEU 257 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.91 1ciiA1 LEU 257 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 1ciiA1 SER 258 H 0.00 0.39 -0.25 -0.55 8.46 8.06 1ciiA1 SER 258 HA 0.00 -0.02 0.48 -0.75 4.49 4.20 1ciiA1 SER 258 HB2 0.00 0.06 0.23 -0.04 3.95 4.20 1ciiA1 SER 258 HB3 0.00 0.19 0.34 -0.04 3.93 4.42 1ciiA1 SER 259 H 0.00 0.58 0.09 -0.55 8.46 8.59 1ciiA1 SER 259 HA 0.00 -0.04 0.26 -0.75 4.49 3.96 1ciiA1 SER 259 HB2 0.00 0.09 0.09 -0.04 3.95 4.09 1ciiA1 SER 259 HB3 0.00 -0.03 0.08 -0.04 3.93 3.94 1ciiA1 VAL 260 H 0.01 0.32 -0.91 -0.55 8.24 7.11 1ciiA1 VAL 260 HA 0.01 0.05 0.70 -0.75 4.13 4.14 1ciiA1 VAL 260 HB 0.01 0.11 0.20 -0.04 2.12 2.40 1ciiA1 VAL 260 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.68 1ciiA1 VAL 260 HG23 0.02 0.05 -0.07 -0.04 0.95 0.91 1ciiA1 THR 261 H 0.00 0.74 0.26 -0.55 8.28 8.74 1ciiA1 THR 261 HA 0.00 -0.08 0.31 -0.75 4.39 3.87 1ciiA1 THR 261 HB 0.00 0.09 0.19 -0.04 4.32 4.55 1ciiA1 THR 261 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 1ciiA1 GLU 262 H 0.00 0.84 -0.40 -0.55 8.60 8.50 1ciiA1 GLU 262 HA 0.00 -0.02 0.35 -0.75 4.29 3.87 1ciiA1 GLU 262 HB2 0.00 0.01 -0.09 -0.04 2.09 1.97 1ciiA1 GLU 262 HB3 0.00 0.10 0.02 -0.04 1.99 2.07 1ciiA1 GLU 262 HG2 0.00 -0.02 -0.16 -0.04 2.34 2.12 1ciiA1 GLU 262 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.25 1ciiA1 SER 263 H 0.00 0.44 -0.07 -0.55 8.46 8.29 1ciiA1 SER 263 HA 0.00 -0.05 0.40 -0.75 4.49 4.08 1ciiA1 SER 263 HB2 0.01 0.22 0.27 -0.04 3.95 4.40 1ciiA1 SER 263 HB3 0.00 -0.09 0.07 -0.04 3.93 3.87 1ciiA1 LEU 264 H 0.00 0.57 -0.24 -0.55 8.37 8.16 1ciiA1 LEU 264 HA 0.00 -0.05 0.29 -0.75 4.35 3.84 1ciiA1 LEU 264 HB2 0.00 -0.04 -0.03 -0.04 1.64 1.54 1ciiA1 LEU 264 HB3 0.00 0.29 0.16 -0.04 1.64 2.04 1ciiA1 LEU 264 HG -0.00 -0.00 -0.29 -0.04 1.64 1.31 1ciiA1 LEU 264 HD13 -0.00 -0.03 0.02 -0.04 0.93 0.88 1ciiA1 LEU 264 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 1ciiA1 ASN 265 H 0.00 0.59 -0.28 -0.55 8.53 8.29 1ciiA1 ASN 265 HA -0.00 -0.01 0.52 -0.75 4.76 4.52 1ciiA1 ASN 265 HB2 0.00 0.19 0.19 -0.04 2.88 3.21 1ciiA1 ASN 265 HB3 -0.00 -0.07 0.03 -0.04 2.79 2.71 1ciiA1 ASN 265 HD21 -0.00 -0.09 -0.01 -0.04 7.03 6.89 1ciiA1 ASN 265 HD22 -0.00 0.07 0.08 -0.04 7.74 7.85 1ciiA1 THR 266 H 0.00 0.39 0.00 -0.55 8.28 8.12 1ciiA1 THR 266 HA 0.00 -0.01 0.31 -0.75 4.39 3.94 1ciiA1 THR 266 HB 0.00 0.09 0.22 -0.04 4.32 4.59 1ciiA1 THR 266 HG23 0.00 -0.02 0.00 -0.04 1.22 1.16 1ciiA1 ALA 267 H 0.00 0.60 -0.19 -0.55 8.40 8.27 1ciiA1 ALA 267 HA 0.00 -0.02 0.32 -0.75 4.34 3.88 1ciiA1 ALA 267 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 1ciiA1 ARG 268 H 0.00 0.58 0.07 -0.55 8.46 8.56 1ciiA1 ARG 268 HA -0.00 -0.09 0.30 -0.75 4.34 3.80 1ciiA1 ARG 268 HB2 -0.00 0.05 0.19 -0.04 1.90 2.10 1ciiA1 ARG 268 HB3 -0.00 0.10 0.15 -0.04 1.80 2.01 1ciiA1 ARG 268 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.60 1ciiA1 ARG 268 HG3 -0.00 -0.06 0.09 -0.04 1.67 1.65 1ciiA1 ARG 268 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1ciiA1 ARG 268 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 1ciiA1 ASN 269 H -0.00 0.71 -0.47 -0.55 8.53 8.23 1ciiA1 ASN 269 HA -0.00 -0.02 0.50 -0.75 4.76 4.48 1ciiA1 ASN 269 HB2 -0.00 0.25 0.25 -0.04 2.88 3.33 1ciiA1 ASN 269 HB3 -0.00 -0.09 0.03 -0.04 2.79 2.69 1ciiA1 ASN 269 HD21 -0.00 -0.06 -0.12 -0.04 7.03 6.80 1ciiA1 ASN 269 HD22 -0.00 -0.03 -0.30 -0.04 7.74 7.37 1ciiA1 ALA 270 H -0.00 0.80 0.26 -0.55 8.40 8.91 1ciiA1 ALA 270 HA -0.00 -0.04 0.41 -0.75 4.34 3.96 1ciiA1 ALA 270 HB3 -0.00 0.00 0.19 -0.04 1.41 1.56 1ciiA1 LEU 271 H -0.00 0.67 -0.05 -0.55 8.37 8.44 1ciiA1 LEU 271 HA -0.00 -0.05 0.32 -0.75 4.35 3.87 1ciiA1 LEU 271 HB2 0.00 -0.03 -0.06 -0.04 1.64 1.51 1ciiA1 LEU 271 HB3 -0.00 0.13 0.03 -0.04 1.64 1.76 1ciiA1 LEU 271 HG -0.00 -0.06 -0.07 -0.04 1.64 1.46 1ciiA1 LEU 271 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1ciiA1 LEU 271 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1ciiA1 THR 272 H -0.00 0.59 -0.23 -0.55 8.28 8.09 1ciiA1 THR 272 HA -0.00 -0.04 0.41 -0.75 4.39 4.00 1ciiA1 THR 272 HB -0.00 0.15 0.28 -0.04 4.32 4.71 1ciiA1 THR 272 HG23 -0.00 -0.03 -0.07 -0.04 1.22 1.08 1ciiA1 ARG 273 H -0.00 0.69 -0.05 -0.55 8.46 8.55 1ciiA1 ARG 273 HA -0.00 0.00 0.48 -0.75 4.34 4.06 1ciiA1 ARG 273 HB2 -0.00 0.04 0.14 -0.04 1.90 2.04 1ciiA1 ARG 273 HB3 -0.00 0.09 0.18 -0.04 1.80 2.03 1ciiA1 ARG 273 HG2 -0.00 -0.04 -0.01 -0.04 1.67 1.58 1ciiA1 ARG 273 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.69 1ciiA1 ARG 273 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 1ciiA1 ARG 273 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 1ciiA1 ALA 274 H -0.00 0.69 -0.01 -0.55 8.40 8.53 1ciiA1 ALA 274 HA -0.00 -0.02 0.36 -0.75 4.34 3.93 1ciiA1 ALA 274 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 1ciiA1 GLU 275 H -0.00 0.68 0.14 -0.55 8.60 8.87 1ciiA1 GLU 275 HA -0.00 -0.06 0.37 -0.75 4.29 3.85 1ciiA1 GLU 275 HB2 -0.00 0.12 0.10 -0.04 2.09 2.27 1ciiA1 GLU 275 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.97 1ciiA1 GLU 275 HG2 -0.00 -0.06 0.07 -0.04 2.34 2.31 1ciiA1 GLU 275 HG3 -0.00 0.06 0.14 -0.04 2.34 2.49 1ciiA1 GLN 276 H -0.00 0.35 -0.74 -0.55 8.47 7.53 1ciiA1 GLN 276 HA -0.00 -0.05 0.36 -0.75 4.36 3.91 1ciiA1 GLN 276 HB2 -0.00 0.36 0.34 -0.04 2.15 2.80 1ciiA1 GLN 276 HB3 -0.00 -0.11 0.07 -0.04 2.02 1.94 1ciiA1 GLN 276 HG2 -0.00 -0.10 0.07 -0.04 2.40 2.32 1ciiA1 GLN 276 HG3 -0.00 0.16 0.12 -0.04 2.39 2.63 1ciiA1 GLN 276 HE21 -0.00 -0.06 -0.06 -0.04 6.97 6.80 1ciiA1 GLN 276 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.59 1ciiA1 GLN 277 H -0.00 0.60 0.14 -0.55 8.47 8.66 1ciiA1 GLN 277 HA -0.01 -0.06 0.39 -0.75 4.36 3.93 1ciiA1 GLN 277 HB2 -0.00 0.15 0.30 -0.04 2.15 2.55 1ciiA1 GLN 277 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.98 1ciiA1 GLN 277 HG2 -0.01 -0.05 0.07 -0.04 2.40 2.37 1ciiA1 GLN 277 HG3 -0.01 -0.01 0.08 -0.04 2.39 2.42 1ciiA1 GLN 277 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.90 1ciiA1 GLN 277 HE22 -0.00 -0.00 0.01 -0.04 7.69 7.65 1ciiA1 LEU 278 H -0.01 0.48 -0.09 -0.55 8.37 8.21 1ciiA1 LEU 278 HA -0.01 -0.03 0.31 -0.75 4.35 3.86 1ciiA1 LEU 278 HB2 -0.00 -0.07 0.00 -0.04 1.64 1.53 1ciiA1 LEU 278 HB3 -0.00 0.13 0.13 -0.04 1.64 1.85 1ciiA1 LEU 278 HG -0.01 0.03 -0.35 -0.04 1.64 1.27 1ciiA1 LEU 278 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.89 1ciiA1 LEU 278 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 1ciiA1 THR 279 H -0.01 0.66 -0.09 -0.55 8.28 8.29 1ciiA1 THR 279 HA -0.01 -0.01 0.39 -0.75 4.39 4.00 1ciiA1 THR 279 HB -0.01 0.17 0.19 -0.04 4.32 4.63 1ciiA1 THR 279 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.06 1ciiA1 GLN 280 H -0.01 0.53 -0.13 -0.55 8.47 8.30 1ciiA1 GLN 280 HA -0.02 -0.03 0.31 -0.75 4.36 3.87 1ciiA1 GLN 280 HB2 -0.01 0.29 0.30 -0.04 2.15 2.68 1ciiA1 GLN 280 HB3 -0.01 -0.09 0.06 -0.04 2.02 1.93 1ciiA1 GLN 280 HG2 -0.01 -0.07 0.05 -0.04 2.40 2.33 1ciiA1 GLN 280 HG3 -0.01 0.12 0.07 -0.04 2.39 2.53 1ciiA1 GLN 280 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 1ciiA1 GLN 280 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.60 1ciiA1 GLN 281 H -0.02 0.52 -0.01 -0.55 8.47 8.42 1ciiA1 GLN 281 HA -0.02 -0.05 0.36 -0.75 4.36 3.89 1ciiA1 GLN 281 HB2 -0.01 0.11 0.00 -0.04 2.15 2.21 1ciiA1 GLN 281 HB3 -0.01 -0.08 -0.04 -0.04 2.02 1.84 1ciiA1 GLN 281 HG2 -0.01 0.10 0.00 -0.04 2.40 2.45 1ciiA1 GLN 281 HG3 -0.01 0.04 -0.08 -0.04 2.39 2.30 1ciiA1 GLN 281 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.83 1ciiA1 GLN 281 HE22 -0.01 0.07 -0.01 -0.04 7.69 7.70 1ciiA1 LYS 282 H -0.02 0.52 -0.42 -0.55 8.42 7.95 1ciiA1 LYS 282 HA -0.03 0.03 0.60 -0.75 4.32 4.17 1ciiA1 LYS 282 HB2 -0.02 0.10 0.17 -0.04 1.87 2.07 1ciiA1 LYS 282 HB3 -0.02 -0.07 0.07 -0.04 1.79 1.72 1ciiA1 LYS 282 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 1ciiA1 LYS 282 HG3 -0.01 0.04 -0.04 -0.04 1.46 1.41 1ciiA1 LYS 282 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.55 1ciiA1 LYS 282 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.63 1ciiA1 LYS 282 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1ciiA1 LYS 282 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1ciiA1 ASN 283 H -0.04 0.55 -0.19 -0.55 8.53 8.30 1ciiA1 ASN 283 HA -0.11 0.22 1.05 -0.75 4.76 5.17 1ciiA1 ASN 283 HB2 -0.04 0.06 0.07 -0.04 2.88 2.93 1ciiA1 ASN 283 HB3 -0.06 -0.09 0.13 -0.04 2.79 2.72 1ciiA1 ASN 283 HD21 -0.02 -0.08 -0.08 -0.04 7.03 6.81 1ciiA1 ASN 283 HD22 -0.03 -0.04 -0.13 -0.04 7.74 7.50 1ciiA1 THR 284 H -0.05 0.22 -0.13 -0.55 8.28 7.77 1ciiA1 THR 284 HA -0.05 0.10 0.42 -0.75 4.39 4.11 1ciiA1 THR 284 HB -0.04 -0.14 0.14 -0.04 4.32 4.24 1ciiA1 THR 284 HG23 -0.03 -0.07 0.05 -0.04 1.22 1.13 1ciiA1 PRO 285 HA -0.12 0.14 0.41 -0.51 4.44 4.36 1ciiA1 PRO 285 HB2 -0.03 0.05 0.07 -0.04 2.28 2.33 1ciiA1 PRO 285 HB3 -0.04 0.06 0.16 -0.04 2.02 2.17 1ciiA1 PRO 285 HG2 -0.03 -0.12 0.15 -0.04 2.03 1.99 1ciiA1 PRO 285 HG3 -0.03 0.07 0.13 -0.04 2.03 2.16 1ciiA1 PRO 285 HD2 -0.04 0.05 0.28 -0.04 3.68 3.93 1ciiA1 PRO 285 HD3 -0.04 0.19 0.24 -0.04 3.65 3.99 1ciiA1 ASP 286 H -0.04 0.07 -0.18 -0.55 8.40 7.71 1ciiA1 ASP 286 HA -0.02 0.08 0.31 -0.75 4.63 4.25 1ciiA1 ASP 286 HB2 -0.02 -0.02 0.02 -0.04 2.71 2.64 1ciiA1 ASP 286 HB3 -0.01 0.02 -0.05 -0.04 2.70 2.61 1ciiA1 GLY 287 H -0.05 -0.10 -0.38 -0.55 8.43 7.36 1ciiA1 GLY 287 HA2 -0.03 -0.02 0.32 -0.51 4.01 3.76 1ciiA1 GLY 287 HA3 -0.05 0.13 0.27 -0.51 4.01 3.84 1ciiA1 LYS 288 H -0.15 0.64 -0.30 -0.55 8.42 8.06 1ciiA1 LYS 288 HA -0.14 0.04 0.30 -0.75 4.32 3.77 1ciiA1 LYS 288 HB2 -0.45 0.16 0.08 -0.04 1.87 1.62 1ciiA1 LYS 288 HB3 -0.86 -0.08 0.01 -0.04 1.79 0.82 1ciiA1 LYS 288 HG2 -0.38 -0.01 0.06 -0.04 1.46 1.09 1ciiA1 LYS 288 HG3 -0.29 0.13 -0.14 -0.04 1.46 1.12 1ciiA1 LYS 288 HD2 -0.63 -0.01 -0.00 -0.04 1.69 1.00 1ciiA1 LYS 288 HD3 -1.65 -0.06 -0.01 -0.04 1.68 -0.07 1ciiA1 LYS 288 HE2 -0.25 -0.06 0.02 -0.04 2.99 2.65 1ciiA1 LYS 288 HE3 -0.21 0.24 -0.00 -0.04 2.99 2.98 1ciiA1 THR 289 H -0.04 0.32 -0.34 -0.55 8.28 7.67 1ciiA1 THR 289 HA 0.11 0.34 0.19 -0.75 4.39 4.28 1ciiA1 THR 289 HB 0.02 0.04 0.12 -0.04 4.32 4.46 1ciiA1 THR 289 HG23 0.06 -0.04 0.01 -0.04 1.22 1.21 1ciiA1 ILE 290 H 0.00 0.49 -0.10 -0.55 8.25 8.09 1ciiA1 ILE 290 HA 0.03 -0.08 0.35 -0.75 4.18 3.72 1ciiA1 ILE 290 HB -0.00 0.18 0.15 -0.04 1.89 2.18 1ciiA1 ILE 290 HG12 0.00 0.08 0.00 -0.04 1.49 1.53 1ciiA1 ILE 290 HG13 0.00 -0.05 -0.13 -0.04 1.21 0.99 1ciiA1 ILE 290 HG23 0.01 -0.04 -0.08 -0.04 0.93 0.79 1ciiA1 ILE 290 HD13 0.01 -0.00 0.01 -0.04 0.88 0.86 1ciiA1 VAL 291 H 0.01 0.49 -0.16 -0.55 8.24 8.03 1ciiA1 VAL 291 HA 0.02 -0.07 0.32 -0.75 4.13 3.65 1ciiA1 VAL 291 HB 0.01 0.20 0.17 -0.04 2.12 2.46 1ciiA1 VAL 291 HG13 0.04 -0.05 -0.07 -0.04 0.97 0.85 1ciiA1 VAL 291 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.92 1ciiA1 SER 292 H 0.08 0.51 -0.38 -0.55 8.46 8.12 1ciiA1 SER 292 HA 0.07 0.00 0.57 -0.75 4.49 4.38 1ciiA1 SER 292 HB2 0.11 -0.33 -0.02 -0.04 3.95 3.67 1ciiA1 SER 292 HB3 0.10 0.12 -0.09 -0.04 3.93 4.02 1ciiA1 PRO 293 HA 0.08 0.25 0.38 -0.51 4.44 4.64 1ciiA1 PRO 293 HB2 0.05 -0.13 -0.37 -0.04 2.28 1.79 1ciiA1 PRO 293 HB3 0.06 -0.15 -0.22 -0.04 2.02 1.67 1ciiA1 PRO 293 HG2 0.05 -0.14 -0.28 -0.04 2.03 1.62 1ciiA1 PRO 293 HG3 0.06 0.25 -0.07 -0.04 2.03 2.23 1ciiA1 PRO 293 HD2 0.05 -0.09 0.13 -0.04 3.68 3.73 1ciiA1 PRO 293 HD3 0.05 0.39 -0.00 -0.04 3.65 4.06 1ciiA1 GLU 294 H 0.04 0.03 -0.15 -0.55 8.60 7.98 1ciiA1 GLU 294 HA 0.02 0.16 0.47 -0.75 4.29 4.18 1ciiA1 GLU 294 HB2 -0.00 0.03 0.00 -0.04 2.09 2.08 1ciiA1 GLU 294 HB3 0.02 0.06 0.14 -0.04 1.99 2.17 1ciiA1 GLU 294 HG2 0.02 -0.14 0.06 -0.04 2.34 2.24 1ciiA1 GLU 294 HG3 0.01 0.04 0.02 -0.04 2.34 2.36 1ciiA1 LYS 295 H 0.02 0.02 -0.25 -0.55 8.42 7.65 1ciiA1 LYS 295 HA -0.17 0.03 0.37 -0.75 4.32 3.80 1ciiA1 LYS 295 HB2 -0.04 -0.08 0.04 -0.04 1.87 1.75 1ciiA1 LYS 295 HB3 0.07 0.09 -0.06 -0.04 1.79 1.85 1ciiA1 LYS 295 HG2 -0.89 0.06 -0.12 -0.04 1.46 0.47 1ciiA1 LYS 295 HG3 -0.28 -0.04 0.05 -0.04 1.46 1.15 1ciiA1 LYS 295 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.60 1ciiA1 LYS 295 HD3 0.20 0.06 -0.06 -0.04 1.68 1.83 1ciiA1 LYS 295 HE2 0.06 0.02 -0.03 -0.04 2.99 3.01 1ciiA1 LYS 295 HE3 -0.06 -0.04 -0.00 -0.04 2.99 2.85 1ciiA1 PHE 296 H 0.13 0.28 -0.68 -0.55 8.34 7.51 1ciiA1 PHE 296 HA 0.01 0.09 0.59 -0.75 4.62 4.55 1ciiA1 PHE 296 HB2 0.01 0.09 -0.12 -0.04 3.15 3.08 1ciiA1 PHE 296 HB3 0.01 -0.01 -0.01 -0.04 3.06 3.00 1ciiA1 PHE 296 HD2 0.00 -0.01 -0.11 -0.04 7.28 7.13 1ciiA1 PHE 296 HE2 0.00 -0.06 -0.03 -0.04 7.38 7.25 1ciiA1 PHE 296 HZ 0.00 -0.06 -0.01 -0.04 7.32 7.21 1ciiA1 PRO 297 HA 0.07 0.19 0.79 -0.51 4.44 4.98 1ciiA1 PRO 297 HB2 0.04 -0.10 -0.10 -0.04 2.28 2.08 1ciiA1 PRO 297 HB3 0.04 -0.03 0.10 -0.04 2.02 2.09 1ciiA1 PRO 297 HG2 0.05 -0.05 0.07 -0.04 2.03 2.06 1ciiA1 PRO 297 HG3 0.02 -0.02 0.04 -0.04 2.03 2.02 1ciiA1 PRO 297 HD2 0.02 0.07 0.06 -0.04 3.68 3.80 1ciiA1 PRO 297 HD3 0.01 0.28 -0.01 -0.04 3.65 3.88 1ciiA1 GLY 298 H 0.06 0.52 0.42 -0.55 8.43 8.88 1ciiA1 GLY 298 HA2 0.03 0.14 0.85 -0.51 4.01 4.52 1ciiA1 GLY 298 HA3 0.03 -0.04 0.43 -0.51 4.01 3.92 1ciiA1 ARG 299 H 0.00 0.24 0.19 -0.55 8.46 8.34 1ciiA1 ARG 299 HA -0.05 0.19 1.00 -0.75 4.34 4.73 1ciiA1 ARG 299 HB2 -0.04 -0.03 -0.01 -0.04 1.90 1.78 1ciiA1 ARG 299 HB3 -0.03 0.02 0.14 -0.04 1.80 1.89 1ciiA1 ARG 299 HG2 0.02 0.04 -0.35 -0.04 1.67 1.33 1ciiA1 ARG 299 HG3 0.00 0.01 0.00 -0.04 1.67 1.65 1ciiA1 ARG 299 HD2 -0.00 -0.04 -0.06 -0.04 3.22 3.08 1ciiA1 ARG 299 HD3 0.00 -0.03 -0.09 -0.04 3.22 3.06 1ciiA1 SER 300 H -0.13 0.55 0.28 -0.55 8.46 8.62 1ciiA1 SER 300 HA -0.07 0.07 0.58 -0.75 4.49 4.31 1ciiA1 SER 300 HB2 -0.08 0.10 -0.24 -0.04 3.95 3.69 1ciiA1 SER 300 HB3 -0.15 -0.06 -0.10 -0.04 3.93 3.58 1ciiA1 SER 301 H -0.07 0.27 0.20 -0.55 8.46 8.31 1ciiA1 SER 301 HA -0.13 0.26 0.83 -0.75 4.49 4.70 1ciiA1 SER 301 HB2 -0.06 -0.05 -0.07 -0.04 3.95 3.73 1ciiA1 SER 301 HB3 -0.07 0.05 -0.08 -0.04 3.93 3.78 1ciiA1 THR 302 H -0.08 0.49 0.23 -0.55 8.28 8.38 1ciiA1 THR 302 HA -0.04 0.13 0.87 -0.75 4.39 4.59 1ciiA1 THR 302 HB -0.04 0.06 0.01 -0.04 4.32 4.31 1ciiA1 THR 302 HG23 -0.05 -0.00 -0.27 -0.04 1.22 0.86 1ciiA1 ASN 303 H -0.03 0.18 0.15 -0.55 8.53 8.28 1ciiA1 ASN 303 HA -0.02 0.11 0.87 -0.75 4.76 4.97 1ciiA1 ASN 303 HB2 -0.01 -0.03 0.15 -0.04 2.88 2.95 1ciiA1 ASN 303 HB3 -0.01 0.08 -0.01 -0.04 2.79 2.80 1ciiA1 ASN 303 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 1ciiA1 ASN 303 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.70 1ciiA1 ASP 304 H -0.01 0.34 0.24 -0.55 8.40 8.41 1ciiA1 ASP 304 HA -0.01 0.18 0.88 -0.75 4.63 4.93 1ciiA1 ASP 304 HB2 -0.00 -0.06 0.01 -0.04 2.71 2.61 1ciiA1 ASP 304 HB3 -0.00 0.01 0.00 -0.04 2.70 2.67 1ciiA1 SER 305 H 0.00 0.21 -0.01 -0.55 8.46 8.12 1ciiA1 SER 305 HA 0.00 0.23 0.87 -0.75 4.49 4.85 1ciiA1 SER 305 HB2 0.00 0.02 0.01 -0.04 3.95 3.94 1ciiA1 SER 305 HB3 0.00 -0.03 0.18 -0.04 3.93 4.04 1ciiA1 ILE 306 H 0.01 0.27 -0.08 -0.55 8.25 7.90 1ciiA1 ILE 306 HA 0.01 0.09 0.67 -0.75 4.18 4.20 1ciiA1 ILE 306 HB 0.02 -0.06 0.02 -0.04 1.89 1.82 1ciiA1 ILE 306 HG12 0.01 0.02 -0.10 -0.04 1.49 1.38 1ciiA1 ILE 306 HG13 0.01 0.00 -0.11 -0.04 1.21 1.07 1ciiA1 ILE 306 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 1ciiA1 ILE 306 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.67 1ciiA1 VAL 307 H 0.01 0.18 0.22 -0.55 8.24 8.10 1ciiA1 VAL 307 HA 0.02 0.16 1.15 -0.75 4.13 4.71 1ciiA1 VAL 307 HB 0.01 -0.08 0.12 -0.04 2.12 2.14 1ciiA1 VAL 307 HG13 0.02 0.10 -0.02 -0.04 0.97 1.02 1ciiA1 VAL 307 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 1ciiA1 VAL 308 H 0.03 0.51 0.18 -0.55 8.24 8.41 1ciiA1 VAL 308 HA 0.03 0.15 0.89 -0.75 4.13 4.45 1ciiA1 VAL 308 HB 0.07 -0.02 0.07 -0.04 2.12 2.19 1ciiA1 VAL 308 HG13 0.07 0.02 -0.02 -0.04 0.97 1.00 1ciiA1 VAL 308 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.75 1ciiA1 SER 309 H 0.04 0.16 0.17 -0.55 8.46 8.29 1ciiA1 SER 309 HA 0.03 0.23 0.73 -0.75 4.49 4.73 1ciiA1 SER 309 HB2 0.02 -0.06 0.12 -0.04 3.95 3.98 1ciiA1 SER 309 HB3 0.02 0.12 -0.20 -0.04 3.93 3.83 1ciiA1 GLY 310 H 0.02 0.19 0.09 -0.55 8.43 8.19 1ciiA1 GLY 310 HA2 0.02 0.07 0.37 -0.51 4.01 3.96 1ciiA1 GLY 310 HA3 0.04 0.02 0.51 -0.51 4.01 4.07 1ciiA1 ASP 311 H 0.07 0.14 0.25 -0.55 8.40 8.31 1ciiA1 ASP 311 HA 0.02 0.15 0.41 -0.75 4.63 4.45 1ciiA1 ASP 311 HB2 0.12 0.05 0.18 -0.04 2.71 3.02 1ciiA1 ASP 311 HB3 0.25 -0.05 0.18 -0.04 2.70 3.04 1ciiA1 PRO 312 HA -0.02 0.11 0.34 -0.51 4.44 4.36 1ciiA1 PRO 312 HB2 -0.05 0.06 0.04 -0.04 2.28 2.29 1ciiA1 PRO 312 HB3 -0.02 0.07 0.15 -0.04 2.02 2.17 1ciiA1 PRO 312 HG2 -0.07 -0.01 0.05 -0.04 2.03 1.97 1ciiA1 PRO 312 HG3 -0.03 0.07 0.09 -0.04 2.03 2.11 1ciiA1 PRO 312 HD2 -0.02 0.00 0.24 -0.04 3.68 3.86 1ciiA1 PRO 312 HD3 -0.01 0.30 0.27 -0.04 3.65 4.17 1ciiA1 ARG 313 H -0.23 0.02 -0.46 -0.55 8.46 7.25 1ciiA1 ARG 313 HA -0.24 0.17 0.53 -0.75 4.34 4.04 1ciiA1 ARG 313 HB2 -0.87 -0.06 0.01 -0.04 1.90 0.94 1ciiA1 ARG 313 HB3 -0.78 0.02 0.04 -0.04 1.80 1.04 1ciiA1 ARG 313 HG2 -0.23 0.05 0.02 -0.04 1.67 1.46 1ciiA1 ARG 313 HG3 -0.20 -0.02 -0.07 -0.04 1.67 1.35 1ciiA1 ARG 313 HD2 -0.12 0.03 -0.01 -0.04 3.22 3.08 1ciiA1 ARG 313 HD3 -0.22 -0.06 0.00 -0.04 3.22 2.90 1ciiA1 PHE 314 H -0.12 0.42 -0.14 -0.55 8.34 7.95 1ciiA1 PHE 314 HA 0.00 0.25 0.85 -0.75 4.62 4.97 1ciiA1 PHE 314 HB2 0.00 0.01 -0.06 -0.04 3.15 3.06 1ciiA1 PHE 314 HB3 0.01 -0.08 0.05 -0.04 3.06 3.00 1ciiA1 PHE 314 HD2 0.00 0.06 -0.07 -0.04 7.28 7.23 1ciiA1 PHE 314 HE2 0.00 0.05 -0.08 -0.04 7.38 7.31 1ciiA1 PHE 314 HZ 0.00 0.02 -0.12 -0.04 7.32 7.18 1ciiA1 ALA 315 H 0.03 0.14 -0.08 -0.55 8.40 7.94 1ciiA1 ALA 315 HA 0.07 -0.10 0.07 -0.75 4.34 3.63 1ciiA1 ALA 315 HB3 0.02 0.01 -0.31 -0.04 1.41 1.10 1ciiA1 GLY 316 H 0.05 0.04 0.15 -0.55 8.43 8.12 1ciiA1 GLY 316 HA2 0.02 0.11 0.39 -0.51 4.01 4.02 1ciiA1 GLY 316 HA3 0.04 0.03 0.29 -0.51 4.01 3.86 1ciiA1 THR 317 H 0.03 0.29 -0.07 -0.55 8.28 7.98 1ciiA1 THR 317 HA 0.02 0.20 0.85 -0.75 4.39 4.71 1ciiA1 THR 317 HB 0.01 -0.04 0.10 -0.04 4.32 4.35 1ciiA1 THR 317 HG23 0.01 0.01 -0.19 -0.04 1.22 1.01 1ciiA1 ILE 318 H 0.02 0.32 0.15 -0.55 8.25 8.19 1ciiA1 ILE 318 HA 0.02 0.07 0.64 -0.75 4.18 4.16 1ciiA1 ILE 318 HB 0.02 -0.05 0.08 -0.04 1.89 1.89 1ciiA1 ILE 318 HG12 0.03 0.05 -0.04 -0.04 1.49 1.49 1ciiA1 ILE 318 HG13 0.03 -0.01 -0.05 -0.04 1.21 1.14 1ciiA1 ILE 318 HG23 0.02 0.00 -0.09 -0.04 0.93 0.82 1ciiA1 ILE 318 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 1ciiA1 LYS 319 H 0.01 0.17 0.12 -0.55 8.42 8.18 1ciiA1 LYS 319 HA 0.01 0.25 1.06 -0.75 4.32 4.88 1ciiA1 LYS 319 HB2 0.01 -0.02 0.17 -0.04 1.87 1.99 1ciiA1 LYS 319 HB3 0.00 0.01 0.13 -0.04 1.79 1.89 1ciiA1 LYS 319 HG2 0.00 0.04 0.04 -0.04 1.46 1.50 1ciiA1 LYS 319 HG3 0.01 0.02 -0.17 -0.04 1.46 1.28 1ciiA1 LYS 319 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1ciiA1 LYS 319 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1ciiA1 LYS 319 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1ciiA1 LYS 319 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1ciiA1 ILE 320 H 0.00 0.24 0.07 -0.55 8.25 8.02 1ciiA1 ILE 320 HA 0.00 0.23 0.89 -0.75 4.18 4.55 1ciiA1 ILE 320 HB 0.00 -0.07 0.07 -0.04 1.89 1.86 1ciiA1 ILE 320 HG12 0.01 0.01 -0.02 -0.04 1.49 1.44 1ciiA1 ILE 320 HG13 -0.00 -0.02 -0.25 -0.04 1.21 0.89 1ciiA1 ILE 320 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 1ciiA1 ILE 320 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 1ciiA1 THR 321 H -0.00 0.20 0.08 -0.55 8.28 8.01 1ciiA1 THR 321 HA -0.02 0.15 0.92 -0.75 4.39 4.69 1ciiA1 THR 321 HB -0.02 -0.01 0.10 -0.04 4.32 4.35 1ciiA1 THR 321 HG23 -0.02 0.01 -0.17 -0.04 1.22 1.00 1ciiA1 THR 322 H -0.04 0.41 0.20 -0.55 8.28 8.30 1ciiA1 THR 322 HA -0.04 0.06 0.62 -0.75 4.39 4.27 1ciiA1 THR 322 HB -0.11 0.07 -0.01 -0.04 4.32 4.22 1ciiA1 THR 322 HG23 -0.02 -0.03 -0.13 -0.04 1.22 1.00 1ciiA1 SER 323 H -0.07 0.19 0.31 -0.55 8.46 8.35 1ciiA1 SER 323 HA -0.14 0.21 1.04 -0.75 4.49 4.84 1ciiA1 SER 323 HB2 -0.05 0.00 -0.04 -0.04 3.95 3.82 1ciiA1 SER 323 HB3 -0.05 -0.01 0.07 -0.04 3.93 3.90 1ciiA1 ALA 324 H -0.24 0.42 0.29 -0.55 8.40 8.32 1ciiA1 ALA 324 HA -0.52 0.09 0.69 -0.75 4.34 3.85 1ciiA1 ALA 324 HB3 -1.37 0.03 -0.06 -0.04 1.41 -0.04 1ciiA1 VAL 325 H 0.06 0.27 0.18 -0.55 8.24 8.21 1ciiA1 VAL 325 HA -0.02 0.25 0.87 -0.75 4.13 4.49 1ciiA1 VAL 325 HB 0.05 0.08 -0.11 -0.04 2.12 2.10 1ciiA1 VAL 325 HG13 -0.02 -0.03 -0.25 -0.04 0.97 0.63 1ciiA1 VAL 325 HG23 0.10 -0.02 -0.09 -0.04 0.95 0.89 1ciiA1 ILE 326 H 0.07 0.90 0.32 -0.55 8.25 8.98 1ciiA1 ILE 326 HA 0.16 0.06 0.85 -0.75 4.18 4.50 1ciiA1 ILE 326 HB 0.07 0.11 0.25 -0.04 1.89 2.27 1ciiA1 ILE 326 HG12 0.17 -0.02 -0.24 -0.04 1.49 1.36 1ciiA1 ILE 326 HG13 0.05 0.02 -0.06 -0.04 1.21 1.18 1ciiA1 ILE 326 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.85 1ciiA1 ILE 326 HD13 -0.05 0.00 -0.06 -0.04 0.88 0.73 1ciiA1 ASP 327 H 0.10 0.09 0.08 -0.55 8.40 8.12 1ciiA1 ASP 327 HA 0.06 0.37 0.56 -0.75 4.63 4.86 1ciiA1 ASP 327 HB2 0.04 0.06 0.11 -0.04 2.71 2.88 1ciiA1 ASP 327 HB3 0.06 0.06 -0.18 -0.04 2.70 2.60 1ciiA1 ASN 328 H 0.07 0.21 0.07 -0.55 8.53 8.34 1ciiA1 ASN 328 HA 0.05 0.14 0.69 -0.75 4.76 4.88 1ciiA1 ASN 328 HB2 0.05 0.23 -0.16 -0.04 2.88 2.95 1ciiA1 ASN 328 HB3 0.06 -0.08 0.01 -0.04 2.79 2.74 1ciiA1 ASN 328 HD21 0.02 0.05 0.03 -0.04 7.03 7.09 1ciiA1 ASN 328 HD22 0.03 0.10 0.00 -0.04 7.74 7.82 1ciiA1 ARG 329 H 0.04 0.22 0.17 -0.55 8.46 8.34 1ciiA1 ARG 329 HA 0.05 0.16 0.40 -0.75 4.34 4.21 1ciiA1 ARG 329 HB2 0.04 -0.06 0.20 -0.04 1.90 2.04 1ciiA1 ARG 329 HB3 0.04 0.07 -0.04 -0.04 1.80 1.83 1ciiA1 ARG 329 HG2 0.04 -0.02 0.11 -0.04 1.67 1.75 1ciiA1 ARG 329 HG3 0.03 0.04 0.07 -0.04 1.67 1.77 1ciiA1 ARG 329 HD2 0.03 0.00 0.03 -0.04 3.22 3.24 1ciiA1 ARG 329 HD3 0.04 -0.08 0.08 -0.04 3.22 3.22 1ciiA1 ALA 330 H 0.05 0.09 -0.08 -0.55 8.40 7.91 1ciiA1 ALA 330 HA 0.06 0.10 0.37 -0.75 4.34 4.12 1ciiA1 ALA 330 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1ciiA1 ASN 331 H 0.08 0.02 -0.24 -0.55 8.53 7.84 1ciiA1 ASN 331 HA 0.19 0.07 0.33 -0.75 4.76 4.59 1ciiA1 ASN 331 HB2 0.14 -0.05 0.14 -0.04 2.88 3.06 1ciiA1 ASN 331 HB3 0.33 0.03 0.05 -0.04 2.79 3.16 1ciiA1 ASN 331 HD21 0.01 0.07 0.00 -0.04 7.03 7.07 1ciiA1 ASN 331 HD22 0.08 -0.05 0.01 -0.04 7.74 7.74 1ciiA1 LEU 332 H 0.09 0.70 0.03 -0.55 8.37 8.65 1ciiA1 LEU 332 HA 0.06 -0.05 0.30 -0.75 4.35 3.90 1ciiA1 LEU 332 HB2 0.06 -0.07 0.04 -0.04 1.64 1.63 1ciiA1 LEU 332 HB3 0.06 0.04 0.14 -0.04 1.64 1.84 1ciiA1 LEU 332 HG 0.05 0.03 -0.33 -0.04 1.64 1.34 1ciiA1 LEU 332 HD13 0.04 -0.03 -0.00 -0.04 0.93 0.89 1ciiA1 LEU 332 HD23 0.04 0.01 -0.05 -0.04 0.89 0.86 1ciiA1 ASN 333 H 0.09 0.65 -0.17 -0.55 8.53 8.56 1ciiA1 ASN 333 HA 0.06 0.01 0.39 -0.75 4.76 4.46 1ciiA1 ASN 333 HB2 0.09 0.17 0.18 -0.04 2.88 3.28 1ciiA1 ASN 333 HB3 0.07 -0.04 0.01 -0.04 2.79 2.79 1ciiA1 ASN 333 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.97 1ciiA1 ASN 333 HD22 0.05 0.09 -0.13 -0.04 7.74 7.71 1ciiA1 TYR 334 H 0.24 0.44 -0.04 -0.55 8.29 8.38 1ciiA1 TYR 334 HA 0.20 0.01 0.19 -0.75 4.56 4.20 1ciiA1 TYR 334 HB2 0.06 0.03 0.10 -0.04 3.06 3.21 1ciiA1 TYR 334 HB3 0.16 0.02 0.12 -0.04 2.98 3.24 1ciiA1 TYR 334 HD2 0.03 0.00 -0.18 -0.04 7.15 6.96 1ciiA1 TYR 334 HE2 -0.32 -0.07 -0.14 -0.04 6.85 6.29 1ciiA1 LEU 335 H 0.24 0.53 -0.16 -0.55 8.37 8.42 1ciiA1 LEU 335 HA 0.17 -0.07 0.23 -0.75 4.35 3.94 1ciiA1 LEU 335 HB2 -0.11 0.03 0.08 -0.04 1.64 1.60 1ciiA1 LEU 335 HB3 0.01 0.05 0.13 -0.04 1.64 1.79 1ciiA1 LEU 335 HG 0.02 -0.00 -0.12 -0.04 1.64 1.50 1ciiA1 LEU 335 HD13 -0.38 -0.03 -0.04 -0.04 0.93 0.44 1ciiA1 LEU 335 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 1ciiA1 LEU 336 H 0.05 0.49 0.03 -0.55 8.37 8.39 1ciiA1 LEU 336 HA 0.02 -0.08 0.28 -0.75 4.35 3.82 1ciiA1 LEU 336 HB2 0.02 0.11 0.11 -0.04 1.64 1.84 1ciiA1 LEU 336 HB3 0.01 -0.09 0.10 -0.04 1.64 1.62 1ciiA1 LEU 336 HG 0.03 0.26 0.15 -0.04 1.64 2.05 1ciiA1 LEU 336 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 1ciiA1 LEU 336 HD23 0.02 -0.04 -0.10 -0.04 0.89 0.73 1ciiA1 SER 337 H 0.02 0.43 -0.78 -0.55 8.46 7.59 1ciiA1 SER 337 HA -0.11 0.10 0.87 -0.75 4.49 4.59 1ciiA1 SER 337 HB2 -0.24 -0.12 0.17 -0.04 3.95 3.72 1ciiA1 SER 337 HB3 -0.08 -0.08 -0.04 -0.04 3.93 3.69 1ciiA1 HIS 338 H 0.02 0.83 0.05 -0.55 8.41 8.76 1ciiA1 HIS 338 HA -0.08 0.02 0.53 -0.75 4.63 4.35 1ciiA1 HIS 338 HB2 -0.09 0.11 -0.12 -0.04 3.26 3.12 1ciiA1 HIS 338 HB3 0.02 -0.35 0.18 -0.04 3.20 3.01 1ciiA1 HIS 338 HD2 -0.08 -0.12 0.05 -0.04 6.97 6.77 1ciiA1 HIS 338 HE1 -0.62 -0.07 -0.03 -0.04 7.75 6.99 1ciiA1 SER 339 H 0.18 0.03 0.14 -0.55 8.46 8.28 1ciiA1 SER 339 HA 0.08 0.31 0.87 -0.75 4.49 4.99 1ciiA1 SER 339 HB2 0.06 0.16 0.07 -0.04 3.95 4.21 1ciiA1 SER 339 HB3 0.09 -0.16 0.06 -0.04 3.93 3.88 1ciiA1 GLY 340 H 0.09 0.19 0.14 -0.55 8.43 8.31 1ciiA1 GLY 340 HA2 0.17 0.17 0.46 -0.51 4.01 4.30 1ciiA1 GLY 340 HA3 0.21 0.09 0.30 -0.51 4.01 4.10 1ciiA1 LEU 341 H 0.07 0.10 0.04 -0.55 8.37 8.04 1ciiA1 LEU 341 HA -0.02 0.10 0.24 -0.75 4.35 3.92 1ciiA1 LEU 341 HB2 0.02 0.04 0.07 -0.04 1.64 1.73 1ciiA1 LEU 341 HB3 0.04 -0.07 0.04 -0.04 1.64 1.60 1ciiA1 LEU 341 HG 0.05 0.03 -0.48 -0.04 1.64 1.20 1ciiA1 LEU 341 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1ciiA1 LEU 341 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 1ciiA1 ASP 342 H 0.07 -0.06 -0.54 -0.55 8.40 7.32 1ciiA1 ASP 342 HA 0.04 0.13 0.47 -0.75 4.63 4.52 1ciiA1 ASP 342 HB2 0.11 -0.04 0.09 -0.04 2.71 2.84 1ciiA1 ASP 342 HB3 0.18 0.09 0.13 -0.04 2.70 3.05 1ciiA1 TYR 343 H 0.15 0.63 -0.07 -0.55 8.29 8.44 1ciiA1 TYR 343 HA -0.25 0.00 0.29 -0.75 4.56 3.85 1ciiA1 TYR 343 HB2 -0.07 0.12 0.12 -0.04 3.06 3.18 1ciiA1 TYR 343 HB3 -0.44 0.08 0.22 -0.04 2.98 2.81 1ciiA1 TYR 343 HD2 -1.00 0.03 -0.11 -0.04 7.15 6.04 1ciiA1 TYR 343 HE2 -0.74 0.01 -0.01 -0.04 6.85 6.07 1ciiA1 LYS 344 H -0.17 0.75 -0.19 -0.55 8.42 8.25 1ciiA1 LYS 344 HA -0.34 -0.03 0.32 -0.75 4.32 3.51 1ciiA1 LYS 344 HB2 -0.08 -0.06 -0.00 -0.04 1.87 1.68 1ciiA1 LYS 344 HB3 -0.06 0.18 0.09 -0.04 1.79 1.96 1ciiA1 LYS 344 HG2 -0.18 -0.07 -0.07 -0.04 1.46 1.09 1ciiA1 LYS 344 HG3 0.11 0.21 -0.13 -0.04 1.46 1.61 1ciiA1 LYS 344 HD2 0.11 -0.06 0.07 -0.04 1.69 1.77 1ciiA1 LYS 344 HD3 0.37 -0.00 -0.08 -0.04 1.68 1.92 1ciiA1 LYS 344 HE2 0.19 -0.04 -0.06 -0.04 2.99 3.05 1ciiA1 LYS 344 HE3 0.28 0.04 -0.02 -0.04 2.99 3.25 1ciiA1 ARG 345 H -0.08 0.33 -0.42 -0.55 8.46 7.74 1ciiA1 ARG 345 HA -0.02 0.14 0.49 -0.75 4.34 4.19 1ciiA1 ARG 345 HB2 0.06 0.07 0.13 -0.04 1.90 2.12 1ciiA1 ARG 345 HB3 0.00 -0.04 0.17 -0.04 1.80 1.89 1ciiA1 ARG 345 HG2 -0.01 -0.04 0.07 -0.04 1.67 1.65 1ciiA1 ARG 345 HG3 0.03 -0.01 0.08 -0.04 1.67 1.73 1ciiA1 ARG 345 HD2 0.07 0.01 0.02 -0.04 3.22 3.28 1ciiA1 ARG 345 HD3 0.04 -0.05 -0.01 -0.04 3.22 3.16 1ciiA1 ASN 346 H -0.26 0.35 -0.06 -0.55 8.53 8.02 1ciiA1 ASN 346 HA -0.18 0.23 1.09 -0.75 4.76 5.15 1ciiA1 ASN 346 HB2 -0.20 -0.01 -0.13 -0.04 2.88 2.50 1ciiA1 ASN 346 HB3 -0.24 -0.02 0.03 -0.04 2.79 2.51 1ciiA1 ASN 346 HD21 0.02 -0.02 -0.08 -0.04 7.03 6.91 1ciiA1 ASN 346 HD22 0.05 -0.05 -0.10 -0.04 7.74 7.59 1ciiA1 ILE 347 H -0.57 0.55 0.26 -0.55 8.25 7.94 1ciiA1 ILE 347 HA -0.50 0.20 0.91 -0.75 4.18 4.04 1ciiA1 ILE 347 HB -1.65 0.06 0.11 -0.04 1.89 0.36 1ciiA1 ILE 347 HG12 -1.17 -0.06 -0.12 -0.04 1.49 0.10 1ciiA1 ILE 347 HG13 -1.01 -0.04 -0.01 -0.04 1.21 0.11 1ciiA1 ILE 347 HG23 -0.53 -0.01 -0.00 -0.04 0.93 0.34 1ciiA1 ILE 347 HD13 -0.97 0.05 -0.08 -0.04 0.88 -0.16 1ciiA1 LEU 348 H -0.44 0.17 0.14 -0.55 8.37 7.71 1ciiA1 LEU 348 HA -0.18 0.19 0.77 -0.75 4.35 4.37 1ciiA1 LEU 348 HB2 -0.19 0.18 0.20 -0.04 1.64 1.79 1ciiA1 LEU 348 HB3 -0.05 -0.01 0.06 -0.04 1.64 1.60 1ciiA1 LEU 348 HG -0.40 -0.07 -0.12 -0.04 1.64 1.01 1ciiA1 LEU 348 HD13 0.12 -0.01 0.01 -0.04 0.93 1.02 1ciiA1 LEU 348 HD23 -0.02 0.02 0.00 -0.04 0.89 0.86 1ciiA1 ASN 349 H -0.19 0.01 -0.29 -0.55 8.53 7.51 1ciiA1 ASN 349 HA -0.08 0.16 0.10 -0.75 4.76 4.18 1ciiA1 ASN 349 HB2 -0.07 0.25 -0.04 -0.04 2.88 2.97 1ciiA1 ASN 349 HB3 -0.06 -0.07 0.15 -0.04 2.79 2.76 1ciiA1 ASN 349 HD21 -0.12 0.02 -0.26 -0.04 7.03 6.64 1ciiA1 ASN 349 HD22 -0.10 0.06 -0.35 -0.04 7.74 7.31 1ciiA1 ASP 350 H -0.04 0.29 -0.30 -0.55 8.40 7.81 1ciiA1 ASP 350 HA 0.02 0.08 0.60 -0.75 4.63 4.57 1ciiA1 ASP 350 HB2 0.10 0.08 0.14 -0.04 2.71 2.99 1ciiA1 ASP 350 HB3 0.18 -0.03 0.01 -0.04 2.70 2.82 1ciiA1 ARG 351 H -0.02 0.26 -0.14 -0.55 8.46 8.01 1ciiA1 ARG 351 HA 0.04 0.17 0.80 -0.75 4.34 4.59 1ciiA1 ARG 351 HB2 -0.03 -0.04 0.07 -0.04 1.90 1.86 1ciiA1 ARG 351 HB3 -0.02 -0.03 -0.09 -0.04 1.80 1.62 1ciiA1 ARG 351 HG2 -0.02 0.02 -0.01 -0.04 1.67 1.63 1ciiA1 ARG 351 HG3 -0.02 -0.07 -0.30 -0.04 1.67 1.24 1ciiA1 ARG 351 HD2 -0.03 0.09 0.02 -0.04 3.22 3.26 1ciiA1 ARG 351 HD3 -0.03 -0.06 0.00 -0.04 3.22 3.10 1ciiA1 ASN 352 H -0.07 0.11 0.05 -0.55 8.53 8.07 1ciiA1 ASN 352 HA -0.13 0.15 0.74 -0.75 4.76 4.77 1ciiA1 ASN 352 HB2 -0.06 -0.01 0.10 -0.04 2.88 2.87 1ciiA1 ASN 352 HB3 -0.08 0.05 0.12 -0.04 2.79 2.84 1ciiA1 ASN 352 HD21 -0.06 -0.11 0.04 -0.04 7.03 6.86 1ciiA1 ASN 352 HD22 -0.05 0.00 0.05 -0.04 7.74 7.69 1ciiA1 PRO 353 HA -0.76 0.09 0.30 -0.51 4.44 3.56 1ciiA1 PRO 353 HB2 -0.25 -0.02 -0.04 -0.04 2.28 1.93 1ciiA1 PRO 353 HB3 -0.96 0.03 0.08 -0.04 2.02 1.13 1ciiA1 PRO 353 HG2 -0.16 -0.06 0.07 -0.04 2.03 1.85 1ciiA1 PRO 353 HG3 -0.14 0.04 0.07 -0.04 2.03 1.96 1ciiA1 PRO 353 HD2 -0.16 0.04 0.27 -0.04 3.68 3.78 1ciiA1 PRO 353 HD3 -0.33 0.30 0.19 -0.04 3.65 3.76 1ciiA1 VAL 354 H -0.15 0.08 -0.34 -0.55 8.24 7.29 1ciiA1 VAL 354 HA -0.09 -0.03 0.38 -0.75 4.13 3.63 1ciiA1 VAL 354 HB -0.07 0.02 0.08 -0.04 2.12 2.12 1ciiA1 VAL 354 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.71 1ciiA1 VAL 354 HG23 -0.07 -0.01 -0.02 -0.04 0.95 0.81 1ciiA1 VAL 355 H -0.07 0.04 0.24 -0.55 8.24 7.91 1ciiA1 VAL 355 HA -0.05 0.23 0.84 -0.75 4.13 4.39 1ciiA1 VAL 355 HB -0.03 -0.08 -0.07 -0.04 2.12 1.89 1ciiA1 VAL 355 HG13 -0.02 -0.00 0.04 -0.04 0.97 0.95 1ciiA1 VAL 355 HG23 -0.04 0.09 -0.07 -0.04 0.95 0.88 1ciiA1 THR 356 H -0.08 0.00 0.08 -0.55 8.28 7.73 1ciiA1 THR 356 HA -0.04 0.30 0.63 -0.75 4.39 4.52 1ciiA1 THR 356 HB -0.06 -0.18 0.21 -0.04 4.32 4.25 1ciiA1 THR 356 HG23 -0.03 0.04 -0.15 -0.04 1.22 1.05 1ciiA1 GLU 357 H -0.06 0.20 0.12 -0.55 8.60 8.32 1ciiA1 GLU 357 HA -0.06 0.15 0.35 -0.75 4.29 3.98 1ciiA1 GLU 357 HB2 0.07 0.01 0.09 -0.04 2.09 2.22 1ciiA1 GLU 357 HB3 0.12 0.01 0.11 -0.04 1.99 2.19 1ciiA1 GLU 357 HG2 0.08 0.04 0.03 -0.04 2.34 2.46 1ciiA1 GLU 357 HG3 0.02 0.04 -0.00 -0.04 2.34 2.36 1ciiA1 ASP 358 H -0.35 0.06 -0.37 -0.55 8.40 7.19 1ciiA1 ASP 358 HA -0.92 0.14 0.57 -0.75 4.63 3.67 1ciiA1 ASP 358 HB2 -1.10 0.09 0.02 -0.04 2.71 1.69 1ciiA1 ASP 358 HB3 -0.35 0.01 0.14 -0.04 2.70 2.45 1ciiA1 VAL 359 H -0.17 0.40 0.16 -0.55 8.24 8.07 1ciiA1 VAL 359 HA -0.09 0.09 0.20 -0.75 4.13 3.57 1ciiA1 VAL 359 HB -0.04 -0.08 0.15 -0.04 2.12 2.11 1ciiA1 VAL 359 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 1ciiA1 VAL 359 HG23 -0.05 0.06 0.04 -0.04 0.95 0.97 1ciiA1 GLU 360 H -0.05 0.13 -0.00 -0.55 8.60 8.13 1ciiA1 GLU 360 HA -0.01 0.11 0.43 -0.75 4.29 4.07 1ciiA1 GLU 360 HB2 0.01 0.01 0.17 -0.04 2.09 2.24 1ciiA1 GLU 360 HB3 0.01 -0.03 0.11 -0.04 1.99 2.03 1ciiA1 GLU 360 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 1ciiA1 GLU 360 HG3 0.01 0.03 0.07 -0.04 2.34 2.42 1ciiA1 GLY 361 H -0.06 0.08 -0.22 -0.55 8.43 7.69 1ciiA1 GLY 361 HA2 -0.00 0.05 0.20 -0.51 4.01 3.75 1ciiA1 GLY 361 HA3 -0.04 0.08 0.23 -0.51 4.01 3.77 1ciiA1 ASP 362 H -0.09 0.58 -0.16 -0.55 8.40 8.19 1ciiA1 ASP 362 HA -0.01 -0.02 0.36 -0.75 4.63 4.20 1ciiA1 ASP 362 HB2 -0.09 0.11 0.09 -0.04 2.71 2.79 1ciiA1 ASP 362 HB3 -0.07 0.20 0.05 -0.04 2.70 2.84 1ciiA1 LYS 363 H -0.02 0.61 -0.21 -0.55 8.42 8.25 1ciiA1 LYS 363 HA 0.03 0.02 0.45 -0.75 4.32 4.07 1ciiA1 LYS 363 HB2 0.01 0.08 0.20 -0.04 1.87 2.12 1ciiA1 LYS 363 HB3 0.04 -0.05 0.05 -0.04 1.79 1.78 1ciiA1 LYS 363 HG2 -0.03 -0.06 -0.02 -0.04 1.46 1.31 1ciiA1 LYS 363 HG3 -0.03 0.16 0.01 -0.04 1.46 1.56 1ciiA1 LYS 363 HD2 -0.01 -0.05 -0.11 -0.04 1.69 1.49 1ciiA1 LYS 363 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1ciiA1 LYS 363 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1ciiA1 LYS 363 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.82 1ciiA1 LYS 364 H 0.02 0.64 0.04 -0.55 8.42 8.56 1ciiA1 LYS 364 HA 0.05 0.00 0.35 -0.75 4.32 3.96 1ciiA1 LYS 364 HB2 0.02 0.05 0.10 -0.04 1.87 2.00 1ciiA1 LYS 364 HB3 0.02 -0.06 0.01 -0.04 1.79 1.73 1ciiA1 LYS 364 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1ciiA1 LYS 364 HG3 0.02 0.07 0.06 -0.04 1.46 1.58 1ciiA1 LYS 364 HD2 0.02 -0.10 -0.17 -0.04 1.69 1.40 1ciiA1 LYS 364 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1ciiA1 LYS 364 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1ciiA1 LYS 364 HE3 0.02 -0.09 0.01 -0.04 2.99 2.89 1ciiA1 ILE 365 H 0.04 0.78 -0.09 -0.55 8.25 8.43 1ciiA1 ILE 365 HA 0.04 -0.03 0.33 -0.75 4.18 3.77 1ciiA1 ILE 365 HB 0.05 0.10 0.12 -0.04 1.89 2.13 1ciiA1 ILE 365 HG12 0.02 -0.07 -0.02 -0.04 1.49 1.38 1ciiA1 ILE 365 HG13 0.02 0.18 0.01 -0.04 1.21 1.38 1ciiA1 ILE 365 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 1ciiA1 ILE 365 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 1ciiA1 TYR 366 H 0.17 0.54 -0.11 -0.55 8.29 8.34 1ciiA1 TYR 366 HA 0.05 -0.01 0.35 -0.75 4.56 4.19 1ciiA1 TYR 366 HB2 0.02 0.19 0.23 -0.04 3.06 3.45 1ciiA1 TYR 366 HB3 0.02 0.09 0.25 -0.04 2.98 3.29 1ciiA1 TYR 366 HD2 0.04 -0.02 -0.02 -0.04 7.15 7.11 1ciiA1 TYR 366 HE2 0.03 0.05 -0.10 -0.04 6.85 6.79 1ciiA1 ASN 367 H 0.18 0.62 -0.04 -0.55 8.53 8.74 1ciiA1 ASN 367 HA -0.04 -0.06 0.31 -0.75 4.76 4.22 1ciiA1 ASN 367 HB2 0.05 0.16 0.14 -0.04 2.88 3.18 1ciiA1 ASN 367 HB3 0.03 -0.06 0.06 -0.04 2.79 2.77 1ciiA1 ASN 367 HD21 0.08 -0.09 -0.08 -0.04 7.03 6.90 1ciiA1 ASN 367 HD22 0.06 -0.04 -0.09 -0.04 7.74 7.63 1ciiA1 ALA 368 H 0.03 0.48 -0.48 -0.55 8.40 7.88 1ciiA1 ALA 368 HA -0.01 -0.05 0.41 -0.75 4.34 3.93 1ciiA1 ALA 368 HB3 0.01 0.06 0.17 -0.04 1.41 1.60 1ciiA1 GLU 369 H 0.02 0.64 0.18 -0.55 8.60 8.90 1ciiA1 GLU 369 HA -0.04 -0.06 0.31 -0.75 4.29 3.75 1ciiA1 GLU 369 HB2 0.04 0.09 0.14 -0.04 2.09 2.32 1ciiA1 GLU 369 HB3 0.13 -0.04 0.05 -0.04 1.99 2.09 1ciiA1 GLU 369 HG2 0.05 -0.08 0.02 -0.04 2.34 2.28 1ciiA1 GLU 369 HG3 0.09 0.11 -0.24 -0.04 2.34 2.26 1ciiA1 VAL 370 H -0.08 0.69 -0.27 -0.55 8.24 8.03 1ciiA1 VAL 370 HA 0.32 0.00 0.52 -0.75 4.13 4.22 1ciiA1 VAL 370 HB -0.13 0.16 0.07 -0.04 2.12 2.17 1ciiA1 VAL 370 HG13 0.01 -0.05 -0.15 -0.04 0.97 0.75 1ciiA1 VAL 370 HG23 -0.48 0.03 -0.09 -0.04 0.95 0.37 1ciiA1 ALA 371 H -0.02 0.68 0.01 -0.55 8.40 8.53 1ciiA1 ALA 371 HA 0.01 -0.07 0.36 -0.75 4.34 3.88 1ciiA1 ALA 371 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 1ciiA1 GLU 372 H -0.10 0.43 -0.44 -0.55 8.60 7.94 1ciiA1 GLU 372 HA -0.15 -0.00 0.23 -0.75 4.29 3.61 1ciiA1 GLU 372 HB2 -0.48 0.25 0.07 -0.04 2.09 1.89 1ciiA1 GLU 372 HB3 -0.53 -0.00 -0.15 -0.04 1.99 1.27 1ciiA1 GLU 372 HG2 -0.15 0.04 -0.02 -0.04 2.34 2.17 1ciiA1 GLU 372 HG3 -0.24 -0.02 -0.20 -0.04 2.34 1.83 1ciiA1 TRP 373 H -0.39 0.34 -0.04 -0.55 7.97 7.33 1ciiA1 TRP 373 HA -0.07 0.01 0.31 -0.75 4.62 4.11 1ciiA1 TRP 373 HB2 -0.01 0.01 0.20 -0.04 3.23 3.38 1ciiA1 TRP 373 HB3 -0.04 -0.03 0.13 -0.04 3.23 3.25 1ciiA1 TRP 373 HD1 -0.01 -0.02 0.06 -0.04 7.22 7.20 1ciiA1 TRP 373 HE1 0.06 0.02 0.01 -0.04 10.20 10.24 1ciiA1 TRP 373 HE3 -0.28 -0.03 -0.02 -0.04 7.59 7.22 1ciiA1 TRP 373 HZ2 0.12 0.05 0.07 -0.04 7.44 7.63 1ciiA1 TRP 373 HZ3 -0.20 0.05 -0.13 -0.04 7.13 6.81 1ciiA1 TRP 373 HH2 0.13 0.07 0.10 -0.04 7.19 7.45 1ciiA1 ASP 374 H 0.16 0.61 -0.23 -0.55 8.40 8.38 1ciiA1 ASP 374 HA 0.09 -0.10 0.34 -0.75 4.63 4.21 1ciiA1 ASP 374 HB2 0.04 0.20 0.23 -0.04 2.71 3.14 1ciiA1 ASP 374 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 1ciiA1 LYS 375 H -0.01 0.80 0.09 -0.55 8.42 8.75 1ciiA1 LYS 375 HA -0.00 -0.03 0.35 -0.75 4.32 3.87 1ciiA1 LYS 375 HB2 -0.05 0.07 0.09 -0.04 1.87 1.94 1ciiA1 LYS 375 HB3 -0.03 -0.06 0.03 -0.04 1.79 1.68 1ciiA1 LYS 375 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.37 1ciiA1 LYS 375 HG3 -0.01 0.09 0.06 -0.04 1.46 1.56 1ciiA1 LYS 375 HD2 -0.04 -0.00 -0.11 -0.04 1.69 1.49 1ciiA1 LYS 375 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1ciiA1 LYS 375 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1ciiA1 LYS 375 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.89 1ciiA1 LEU 376 H -0.03 0.76 -0.08 -0.55 8.37 8.47 1ciiA1 LEU 376 HA -0.03 0.06 0.55 -0.75 4.35 4.16 1ciiA1 LEU 376 HB2 -0.11 -0.02 -0.12 -0.04 1.64 1.35 1ciiA1 LEU 376 HB3 -0.05 0.05 -0.05 -0.04 1.64 1.56 1ciiA1 LEU 376 HG 0.01 -0.07 -0.41 -0.04 1.64 1.12 1ciiA1 LEU 376 HD13 -0.03 -0.02 -0.26 -0.04 0.93 0.58 1ciiA1 LEU 376 HD23 0.03 -0.00 -0.22 -0.04 0.89 0.65 1ciiA1 ARG 377 H 0.05 0.87 0.01 -0.55 8.46 8.84 1ciiA1 ARG 377 HA 0.04 -0.03 0.37 -0.75 4.34 3.96 1ciiA1 ARG 377 HB2 0.08 -0.05 0.01 -0.04 1.90 1.90 1ciiA1 ARG 377 HB3 0.06 0.13 0.20 -0.04 1.80 2.14 1ciiA1 ARG 377 HG2 0.03 -0.05 -0.33 -0.04 1.67 1.29 1ciiA1 ARG 377 HG3 0.04 -0.06 -0.23 -0.04 1.67 1.37 1ciiA1 ARG 377 HD2 0.07 -0.09 -0.15 -0.04 3.22 3.01 1ciiA1 ARG 377 HD3 0.04 -0.13 -0.01 -0.04 3.22 3.09 1ciiA1 GLN 378 H 0.02 0.60 -0.04 -0.55 8.47 8.51 1ciiA1 GLN 378 HA 0.01 -0.00 0.25 -0.75 4.36 3.87 1ciiA1 GLN 378 HB2 0.00 0.12 0.11 -0.04 2.15 2.34 1ciiA1 GLN 378 HB3 0.00 -0.05 0.04 -0.04 2.02 1.97 1ciiA1 GLN 378 HG2 0.02 0.21 0.10 -0.04 2.40 2.68 1ciiA1 GLN 378 HG3 0.01 -0.05 0.02 -0.04 2.39 2.33 1ciiA1 GLN 378 HE21 0.01 -0.00 0.01 -0.04 6.97 6.95 1ciiA1 GLN 378 HE22 0.02 -0.00 0.04 -0.04 7.69 7.70 1ciiA1 ARG 379 H -0.00 0.24 -0.69 -0.55 8.46 7.45 1ciiA1 ARG 379 HA -0.01 -0.02 0.39 -0.75 4.34 3.94 1ciiA1 ARG 379 HB2 -0.01 0.12 0.19 -0.04 1.90 2.15 1ciiA1 ARG 379 HB3 -0.01 0.21 0.28 -0.04 1.80 2.23 1ciiA1 ARG 379 HG2 -0.01 -0.05 -0.11 -0.04 1.67 1.45 1ciiA1 ARG 379 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.60 1ciiA1 ARG 379 HD2 -0.03 0.03 0.06 -0.04 3.22 3.25 1ciiA1 ARG 379 HD3 -0.02 0.01 0.03 -0.04 3.22 3.21 1ciiA1 LEU 380 H 0.00 0.66 0.15 -0.55 8.37 8.63 1ciiA1 LEU 380 HA 0.00 -0.03 0.31 -0.75 4.35 3.87 1ciiA1 LEU 380 HB2 0.02 0.06 0.14 -0.04 1.64 1.81 1ciiA1 LEU 380 HB3 0.02 -0.02 0.04 -0.04 1.64 1.64 1ciiA1 LEU 380 HG 0.01 0.05 0.07 -0.04 1.64 1.73 1ciiA1 LEU 380 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1ciiA1 LEU 380 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1ciiA1 LEU 381 H 0.01 0.79 -0.39 -0.55 8.37 8.23 1ciiA1 LEU 381 HA 0.01 -0.03 0.33 -0.75 4.35 3.90 1ciiA1 LEU 381 HB2 0.01 0.07 -0.02 -0.04 1.64 1.65 1ciiA1 LEU 381 HB3 0.00 0.16 0.14 -0.04 1.64 1.90 1ciiA1 LEU 381 HG -0.00 -0.05 -0.13 -0.04 1.64 1.42 1ciiA1 LEU 381 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 1ciiA1 LEU 381 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 1ciiA1 ASP 382 H -0.00 0.72 0.13 -0.55 8.40 8.70 1ciiA1 ASP 382 HA -0.00 -0.06 0.37 -0.75 4.63 4.19 1ciiA1 ASP 382 HB2 -0.00 0.24 0.27 -0.04 2.71 3.18 1ciiA1 ASP 382 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.68 1ciiA1 ALA 383 H -0.00 0.66 -0.26 -0.55 8.40 8.25 1ciiA1 ALA 383 HA -0.01 -0.09 0.28 -0.75 4.34 3.76 1ciiA1 ALA 383 HB3 -0.01 0.05 0.01 -0.04 1.41 1.42 1ciiA1 ARG 384 H -0.00 0.68 -0.04 -0.55 8.46 8.55 1ciiA1 ARG 384 HA 0.00 -0.04 0.37 -0.75 4.34 3.92 1ciiA1 ARG 384 HB2 0.01 0.01 0.16 -0.04 1.90 2.04 1ciiA1 ARG 384 HB3 0.00 0.17 0.29 -0.04 1.80 2.22 1ciiA1 ARG 384 HG2 0.00 -0.10 -0.05 -0.04 1.67 1.47 1ciiA1 ARG 384 HG3 0.01 -0.01 0.02 -0.04 1.67 1.64 1ciiA1 ARG 384 HD2 -0.00 0.05 0.02 -0.04 3.22 3.25 1ciiA1 ARG 384 HD3 -0.00 -0.08 -0.15 -0.04 3.22 2.95 1ciiA1 ASN 385 H -0.00 0.51 0.03 -0.55 8.53 8.52 1ciiA1 ASN 385 HA -0.00 -0.09 0.31 -0.75 4.76 4.22 1ciiA1 ASN 385 HB2 -0.01 0.19 0.17 -0.04 2.88 3.19 1ciiA1 ASN 385 HB3 -0.01 -0.11 0.07 -0.04 2.79 2.71 1ciiA1 ASN 385 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1ciiA1 ASN 385 HD22 -0.00 -0.08 0.04 -0.04 7.74 7.65 1ciiA1 LYS 386 H -0.01 0.59 -0.24 -0.55 8.42 8.21 1ciiA1 LYS 386 HA -0.01 -0.07 0.43 -0.75 4.32 3.92 1ciiA1 LYS 386 HB2 -0.01 0.23 0.21 -0.04 1.87 2.26 1ciiA1 LYS 386 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.74 1ciiA1 LYS 386 HG2 -0.01 -0.06 0.05 -0.04 1.46 1.39 1ciiA1 LYS 386 HG3 -0.01 0.02 0.01 -0.04 1.46 1.44 1ciiA1 LYS 386 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.61 1ciiA1 LYS 386 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1ciiA1 LYS 386 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1ciiA1 LYS 386 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.91 1ciiA1 ILE 387 H -0.01 0.60 0.07 -0.55 8.25 8.36 1ciiA1 ILE 387 HA -0.01 -0.03 0.35 -0.75 4.18 3.74 1ciiA1 ILE 387 HB -0.00 0.11 0.17 -0.04 1.89 2.12 1ciiA1 ILE 387 HG12 -0.01 -0.04 -0.18 -0.04 1.49 1.21 1ciiA1 ILE 387 HG13 -0.01 0.11 0.12 -0.04 1.21 1.38 1ciiA1 ILE 387 HG23 -0.00 -0.03 -0.04 -0.04 0.93 0.82 1ciiA1 ILE 387 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.82 1ciiA1 THR 388 H -0.00 0.63 -0.17 -0.55 8.28 8.18 1ciiA1 THR 388 HA -0.00 -0.04 0.27 -0.75 4.39 3.87 1ciiA1 THR 388 HB -0.00 0.18 0.23 -0.04 4.32 4.69 1ciiA1 THR 388 HG23 -0.00 -0.03 -0.12 -0.04 1.22 1.03 1ciiA1 SER 389 H -0.00 0.73 0.08 -0.55 8.46 8.73 1ciiA1 SER 389 HA -0.00 -0.05 0.32 -0.75 4.49 4.00 1ciiA1 SER 389 HB2 -0.00 0.00 0.13 -0.04 3.95 4.04 1ciiA1 SER 389 HB3 -0.01 0.11 0.15 -0.04 3.93 4.14 1ciiA1 ALA 390 H -0.00 0.52 -0.28 -0.55 8.40 8.09 1ciiA1 ALA 390 HA -0.00 -0.06 0.34 -0.75 4.34 3.86 1ciiA1 ALA 390 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 1ciiA1 GLU 391 H -0.00 0.81 0.04 -0.55 8.60 8.89 1ciiA1 GLU 391 HA -0.00 -0.10 0.32 -0.75 4.29 3.75 1ciiA1 GLU 391 HB2 -0.00 0.16 0.17 -0.04 2.09 2.39 1ciiA1 GLU 391 HB3 0.00 -0.09 0.03 -0.04 1.99 1.90 1ciiA1 GLU 391 HG2 -0.00 -0.10 0.04 -0.04 2.34 2.24 1ciiA1 GLU 391 HG3 -0.00 0.16 0.08 -0.04 2.34 2.53 1ciiA1 SER 392 H -0.00 0.55 -0.15 -0.55 8.46 8.31 1ciiA1 SER 392 HA -0.00 -0.03 0.30 -0.75 4.49 4.01 1ciiA1 SER 392 HB2 -0.00 0.13 0.10 -0.04 3.95 4.14 1ciiA1 SER 392 HB3 -0.00 -0.06 0.03 -0.04 3.93 3.86 1ciiA1 ALA 393 H -0.00 0.56 -0.19 -0.55 8.40 8.23 1ciiA1 ALA 393 HA -0.00 -0.04 0.36 -0.75 4.34 3.90 1ciiA1 ALA 393 HB3 -0.00 0.02 0.19 -0.04 1.41 1.58 1ciiA1 VAL 394 H -0.00 0.76 0.06 -0.55 8.24 8.51 1ciiA1 VAL 394 HA -0.00 -0.11 0.27 -0.75 4.13 3.54 1ciiA1 VAL 394 HB -0.00 0.14 0.17 -0.04 2.12 2.39 1ciiA1 VAL 394 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 1ciiA1 VAL 394 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.80 1ciiA1 ASN 395 H -0.00 0.72 0.03 -0.55 8.53 8.73 1ciiA1 ASN 395 HA 0.00 -0.10 0.16 -0.75 4.76 4.06 1ciiA1 ASN 395 HB2 0.00 -0.05 0.04 -0.04 2.88 2.84 1ciiA1 ASN 395 HB3 0.00 -0.04 0.09 -0.04 2.79 2.80 1ciiA1 ASN 395 HD21 0.00 -0.08 -0.21 -0.04 7.03 6.70 1ciiA1 ASN 395 HD22 0.00 -0.07 -0.05 -0.04 7.74 7.58 1ciiA1 SER 396 H -0.00 0.80 -0.16 -0.55 8.46 8.55 1ciiA1 SER 396 HA 0.00 -0.05 0.35 -0.75 4.49 4.04 1ciiA1 SER 396 HB2 -0.00 0.27 0.30 -0.04 3.95 4.48 1ciiA1 SER 396 HB3 -0.00 -0.12 0.05 -0.04 3.93 3.82 1ciiA1 ALA 397 H 0.00 0.73 0.06 -0.55 8.40 8.64 1ciiA1 ALA 397 HA 0.00 -0.02 0.38 -0.75 4.34 3.95 1ciiA1 ALA 397 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.44 1ciiA1 ARG 398 H 0.00 0.85 0.01 -0.55 8.46 8.77 1ciiA1 ARG 398 HA 0.00 -0.08 0.34 -0.75 4.34 3.85 1ciiA1 ARG 398 HB2 0.00 -0.02 -0.01 -0.04 1.90 1.83 1ciiA1 ARG 398 HB3 0.00 0.10 0.01 -0.04 1.80 1.87 1ciiA1 ARG 398 HG2 0.00 0.00 0.03 -0.04 1.67 1.67 1ciiA1 ARG 398 HG3 0.00 -0.06 0.11 -0.04 1.67 1.68 1ciiA1 ARG 398 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1ciiA1 ARG 398 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 1ciiA1 ASN 399 H 0.00 0.52 -0.71 -0.55 8.53 7.79 1ciiA1 ASN 399 HA 0.00 0.06 1.02 -0.75 4.76 5.09 1ciiA1 ASN 399 HB2 0.00 0.21 0.11 -0.04 2.88 3.16 1ciiA1 ASN 399 HB3 0.00 -0.08 0.22 -0.04 2.79 2.89 1ciiA1 ASN 399 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.92 1ciiA1 ASN 399 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 1ciiA1 ASN 400 H 0.00 0.47 0.05 -0.55 8.53 8.51 1ciiA1 ASN 400 HA 0.00 0.14 0.87 -0.75 4.76 5.02 1ciiA1 ASN 400 HB2 0.00 0.08 0.08 -0.04 2.88 3.00 1ciiA1 ASN 400 HB3 0.00 0.09 0.22 -0.04 2.79 3.06 1ciiA1 ASN 400 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 1ciiA1 ASN 400 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 1ciiA1 LEU 401 H 0.00 0.47 0.20 -0.55 8.37 8.50 1ciiA1 LEU 401 HA 0.00 0.05 0.47 -0.75 4.35 4.12 1ciiA1 LEU 401 HB2 0.00 0.08 0.09 -0.04 1.64 1.77 1ciiA1 LEU 401 HB3 0.00 0.01 0.17 -0.04 1.64 1.78 1ciiA1 LEU 401 HG 0.00 -0.03 -0.09 -0.04 1.64 1.48 1ciiA1 LEU 401 HD13 0.00 -0.00 0.08 -0.04 0.93 0.97 1ciiA1 LEU 401 HD23 0.00 0.01 0.00 -0.04 0.89 0.87 1ciiA1 SER 402 H 0.00 0.32 -0.10 -0.55 8.46 8.14 1ciiA1 SER 402 HA 0.00 0.01 0.29 -0.75 4.49 4.05 1ciiA1 SER 402 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 1ciiA1 SER 402 HB3 0.01 0.01 0.00 -0.04 3.93 3.91 1ciiA1 ALA 403 H 0.01 0.11 -0.65 -0.55 8.40 7.33 1ciiA1 ALA 403 HA 0.02 0.00 0.28 -0.75 4.34 3.88 1ciiA1 ALA 403 HB3 0.01 0.09 0.13 -0.04 1.41 1.60 1ciiA1 ARG 404 H 0.01 0.63 -0.26 -0.55 8.46 8.29 1ciiA1 ARG 404 HA 0.02 -0.01 0.40 -0.75 4.34 3.99 1ciiA1 ARG 404 HB2 0.01 0.13 0.28 -0.04 1.90 2.28 1ciiA1 ARG 404 HB3 0.01 -0.12 0.01 -0.04 1.80 1.66 1ciiA1 ARG 404 HG2 0.01 0.21 0.09 -0.04 1.67 1.94 1ciiA1 ARG 404 HG3 0.01 -0.07 -0.06 -0.04 1.67 1.51 1ciiA1 ARG 404 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1ciiA1 ARG 404 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 1ciiA1 THR 405 H 0.01 0.68 0.05 -0.55 8.28 8.47 1ciiA1 THR 405 HA -0.00 -0.06 0.40 -0.75 4.39 3.97 1ciiA1 THR 405 HB -0.00 0.09 0.11 -0.04 4.32 4.48 1ciiA1 THR 405 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.10 1ciiA1 ASN 406 H 0.02 0.66 -0.23 -0.55 8.53 8.43 1ciiA1 ASN 406 HA 0.00 -0.03 0.38 -0.75 4.76 4.36 1ciiA1 ASN 406 HB2 0.07 0.33 0.16 -0.04 2.88 3.40 1ciiA1 ASN 406 HB3 0.17 -0.06 -0.02 -0.04 2.79 2.85 1ciiA1 ASN 406 HD21 0.03 -0.06 -0.06 -0.04 7.03 6.90 1ciiA1 ASN 406 HD22 0.04 0.05 -0.05 -0.04 7.74 7.73 1ciiA1 GLU 407 H 0.06 0.40 -0.24 -0.55 8.60 8.27 1ciiA1 GLU 407 HA 0.16 0.00 0.42 -0.75 4.29 4.12 1ciiA1 GLU 407 HB2 0.03 0.23 0.21 -0.04 2.09 2.52 1ciiA1 GLU 407 HB3 0.04 -0.06 0.02 -0.04 1.99 1.96 1ciiA1 GLU 407 HG2 0.04 -0.06 0.03 -0.04 2.34 2.32 1ciiA1 GLU 407 HG3 0.05 0.10 0.12 -0.04 2.34 2.57 1ciiA1 GLN 408 H 0.01 0.43 -0.05 -0.55 8.47 8.31 1ciiA1 GLN 408 HA 0.00 -0.00 0.34 -0.75 4.36 3.95 1ciiA1 GLN 408 HB2 -0.00 0.02 0.09 -0.04 2.15 2.21 1ciiA1 GLN 408 HB3 -0.02 0.10 0.15 -0.04 2.02 2.20 1ciiA1 GLN 408 HG2 -0.01 -0.09 0.02 -0.04 2.40 2.28 1ciiA1 GLN 408 HG3 -0.00 -0.01 0.08 -0.04 2.39 2.41 1ciiA1 GLN 408 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1ciiA1 GLN 408 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 1ciiA1 LYS 409 H -0.08 0.61 -0.15 -0.55 8.42 8.25 1ciiA1 LYS 409 HA -0.09 -0.04 0.47 -0.75 4.32 3.90 1ciiA1 LYS 409 HB2 -0.15 0.04 0.16 -0.04 1.87 1.88 1ciiA1 LYS 409 HB3 -0.45 0.20 0.22 -0.04 1.79 1.72 1ciiA1 LYS 409 HG2 -0.24 -0.08 -0.05 -0.04 1.46 1.06 1ciiA1 LYS 409 HG3 -0.12 -0.04 0.09 -0.04 1.46 1.34 1ciiA1 LYS 409 HD2 -0.14 0.01 0.04 -0.04 1.69 1.56 1ciiA1 LYS 409 HD3 -0.33 0.04 0.03 -0.04 1.68 1.38 1ciiA1 LYS 409 HE2 -0.09 -0.03 -0.01 -0.04 2.99 2.83 1ciiA1 LYS 409 HE3 -0.07 -0.02 0.02 -0.04 2.99 2.88 1ciiA1 HIS 410 H -0.19 0.55 -0.12 -0.55 8.41 8.10 1ciiA1 HIS 410 HA -0.00 -0.09 0.21 -0.75 4.63 3.99 1ciiA1 HIS 410 HB2 -0.00 0.10 0.18 -0.04 3.26 3.50 1ciiA1 HIS 410 HB3 -0.00 -0.06 0.22 -0.04 3.20 3.31 1ciiA1 HIS 410 HD2 -0.00 -0.05 -0.00 -0.04 6.97 6.87 1ciiA1 HIS 410 HE1 -0.00 -0.05 0.02 -0.04 7.75 7.68 1ciiA1 ALA 411 H 0.00 0.37 -0.99 -0.55 8.40 7.23 1ciiA1 ALA 411 HA 0.03 0.09 0.81 -0.75 4.34 4.52 1ciiA1 ALA 411 HB3 0.02 0.03 0.04 -0.04 1.41 1.45 1ciiA1 ASN 412 H -0.01 0.73 0.35 -0.55 8.53 9.06 1ciiA1 ASN 412 HA -0.00 0.03 0.45 -0.75 4.76 4.48 1ciiA1 ASN 412 HB2 -0.02 0.09 0.22 -0.04 2.88 3.13 1ciiA1 ASN 412 HB3 -0.02 -0.02 0.23 -0.04 2.79 2.93 1ciiA1 ASN 412 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.99 1ciiA1 ASN 412 HD22 -0.02 0.01 0.03 -0.04 7.74 7.71 1ciiA1 ASP 413 H -0.03 0.69 0.22 -0.55 8.40 8.73 1ciiA1 ASP 413 HA -0.01 0.01 0.37 -0.75 4.63 4.25 1ciiA1 ASP 413 HB2 -0.01 0.06 0.04 -0.04 2.71 2.76 1ciiA1 ASP 413 HB3 0.01 -0.01 -0.05 -0.04 2.70 2.60 1ciiA1 ALA 414 H 0.02 0.17 -0.39 -0.55 8.40 7.66 1ciiA1 ALA 414 HA 0.02 -0.02 0.29 -0.75 4.34 3.88 1ciiA1 ALA 414 HB3 0.03 0.05 -0.00 -0.04 1.41 1.45 1ciiA1 LEU 415 H 0.01 0.70 -0.21 -0.55 8.37 8.32 1ciiA1 LEU 415 HA 0.01 -0.03 0.41 -0.75 4.35 3.98 1ciiA1 LEU 415 HB2 0.00 0.03 0.05 -0.04 1.64 1.68 1ciiA1 LEU 415 HB3 0.00 0.18 0.24 -0.04 1.64 2.03 1ciiA1 LEU 415 HG 0.00 -0.06 -0.24 -0.04 1.64 1.31 1ciiA1 LEU 415 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.87 1ciiA1 LEU 415 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 1ciiA1 ASN 416 H 0.00 0.72 -0.01 -0.55 8.53 8.69 1ciiA1 ASN 416 HA 0.00 -0.03 0.40 -0.75 4.76 4.38 1ciiA1 ASN 416 HB2 -0.00 0.06 0.13 -0.04 2.88 3.02 1ciiA1 ASN 416 HB3 -0.00 0.09 0.17 -0.04 2.79 3.01 1ciiA1 ASN 416 HD21 -0.00 -0.02 -0.03 -0.04 7.03 6.94 1ciiA1 ASN 416 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.68 1ciiA1 ALA 417 H 0.01 0.75 -0.00 -0.55 8.40 8.60 1ciiA1 ALA 417 HA 0.00 -0.02 0.39 -0.75 4.34 3.96 1ciiA1 ALA 417 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1ciiA1 LEU 418 H 0.01 0.51 -0.30 -0.55 8.37 8.04 1ciiA1 LEU 418 HA 0.00 -0.05 0.43 -0.75 4.35 3.98 1ciiA1 LEU 418 HB2 0.00 0.32 0.22 -0.04 1.64 2.15 1ciiA1 LEU 418 HB3 0.00 -0.08 0.03 -0.04 1.64 1.56 1ciiA1 LEU 418 HG 0.01 0.18 0.08 -0.04 1.64 1.87 1ciiA1 LEU 418 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.79 1ciiA1 LEU 418 HD23 0.00 -0.03 0.01 -0.04 0.89 0.83 1ciiA1 LEU 419 H 0.00 0.44 -0.05 -0.55 8.37 8.22 1ciiA1 LEU 419 HA 0.00 -0.03 0.38 -0.75 4.35 3.94 1ciiA1 LEU 419 HB2 0.00 0.13 0.20 -0.04 1.64 1.93 1ciiA1 LEU 419 HB3 -0.00 -0.07 0.10 -0.04 1.64 1.62 1ciiA1 LEU 419 HG 0.00 0.16 -0.04 -0.04 1.64 1.72 1ciiA1 LEU 419 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.87 1ciiA1 LEU 419 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.82 1ciiA1 LYS 420 H 0.00 0.54 -0.44 -0.55 8.42 7.97 1ciiA1 LYS 420 HA 0.00 0.01 0.54 -0.75 4.32 4.12 1ciiA1 LYS 420 HB2 0.00 0.35 0.29 -0.04 1.87 2.47 1ciiA1 LYS 420 HB3 0.00 -0.09 0.05 -0.04 1.79 1.71 1ciiA1 LYS 420 HG2 0.00 0.15 -0.03 -0.04 1.46 1.55 1ciiA1 LYS 420 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 1ciiA1 LYS 420 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1ciiA1 LYS 420 HD3 0.00 -0.03 0.05 -0.04 1.68 1.65 1ciiA1 LYS 420 HE2 -0.00 0.03 -0.09 -0.04 2.99 2.89 1ciiA1 LYS 420 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1ciiA1 GLU 421 H 0.00 0.46 0.11 -0.55 8.60 8.63 1ciiA1 GLU 421 HA 0.00 -0.02 0.36 -0.75 4.29 3.87 1ciiA1 GLU 421 HB2 0.00 0.06 0.17 -0.04 2.09 2.28 1ciiA1 GLU 421 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 1ciiA1 GLU 421 HG2 0.00 -0.08 0.08 -0.04 2.34 2.30 1ciiA1 GLU 421 HG3 0.00 -0.00 0.05 -0.04 2.34 2.35 1ciiA1 LYS 422 H 0.00 0.49 -0.44 -0.55 8.42 7.92 1ciiA1 LYS 422 HA -0.00 -0.03 0.39 -0.75 4.32 3.93 1ciiA1 LYS 422 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 1ciiA1 LYS 422 HB3 -0.00 0.26 0.17 -0.04 1.79 2.18 1ciiA1 LYS 422 HG2 -0.00 -0.01 -0.11 -0.04 1.46 1.30 1ciiA1 LYS 422 HG3 -0.00 -0.06 0.05 -0.04 1.46 1.41 1ciiA1 LYS 422 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.65 1ciiA1 LYS 422 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 1ciiA1 LYS 422 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1ciiA1 LYS 422 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1ciiA1 GLU 423 H -0.00 0.49 -0.08 -0.55 8.60 8.47 1ciiA1 GLU 423 HA -0.00 -0.04 0.37 -0.75 4.29 3.87 1ciiA1 GLU 423 HB2 -0.00 0.20 0.32 -0.04 2.09 2.56 1ciiA1 GLU 423 HB3 -0.00 -0.09 0.10 -0.04 1.99 1.96 1ciiA1 GLU 423 HG2 -0.00 -0.07 0.09 -0.04 2.34 2.32 1ciiA1 GLU 423 HG3 -0.00 0.28 0.22 -0.04 2.34 2.79 1ciiA1 ASN 424 H -0.00 0.61 -0.10 -0.55 8.53 8.50 1ciiA1 ASN 424 HA -0.00 -0.00 0.32 -0.75 4.76 4.32 1ciiA1 ASN 424 HB2 0.00 0.01 0.04 -0.04 2.88 2.89 1ciiA1 ASN 424 HB3 -0.00 0.03 0.09 -0.04 2.79 2.87 1ciiA1 ASN 424 HD21 -0.00 -0.00 0.04 -0.04 7.03 7.02 1ciiA1 ASN 424 HD22 -0.00 -0.01 0.10 -0.04 7.74 7.79 1ciiA1 ILE 425 H -0.00 0.93 0.05 -0.55 8.25 8.68 1ciiA1 ILE 425 HA -0.00 -0.01 0.55 -0.75 4.18 3.96 1ciiA1 ILE 425 HB -0.00 0.10 0.24 -0.04 1.89 2.19 1ciiA1 ILE 425 HG12 -0.00 -0.07 0.06 -0.04 1.49 1.44 1ciiA1 ILE 425 HG13 -0.00 0.17 0.08 -0.04 1.21 1.41 1ciiA1 ILE 425 HG23 -0.00 -0.03 0.00 -0.04 0.93 0.86 1ciiA1 ILE 425 HD13 -0.00 -0.02 -0.11 -0.04 0.88 0.71 1ciiA1 ARG 426 H -0.00 0.59 0.03 -0.55 8.46 8.53 1ciiA1 ARG 426 HA -0.00 -0.05 0.31 -0.75 4.34 3.84 1ciiA1 ARG 426 HB2 -0.00 0.06 0.17 -0.04 1.90 2.09 1ciiA1 ARG 426 HB3 -0.00 0.20 0.16 -0.04 1.80 2.12 1ciiA1 ARG 426 HG2 -0.00 -0.04 -0.06 -0.04 1.67 1.53 1ciiA1 ARG 426 HG3 -0.00 -0.05 0.07 -0.04 1.67 1.65 1ciiA1 ARG 426 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 1ciiA1 ARG 426 HD3 -0.00 0.04 0.01 -0.04 3.22 3.23 1ciiA1 ASN 427 H -0.00 0.39 -0.35 -0.55 8.53 8.02 1ciiA1 ASN 427 HA -0.00 -0.01 0.46 -0.75 4.76 4.45 1ciiA1 ASN 427 HB2 -0.00 0.10 0.12 -0.04 2.88 3.05 1ciiA1 ASN 427 HB3 -0.00 0.11 0.19 -0.04 2.79 3.05 1ciiA1 ASN 427 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.93 1ciiA1 ASN 427 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 1ciiA1 GLN 428 H -0.00 0.69 0.10 -0.55 8.47 8.71 1ciiA1 GLN 428 HA -0.00 -0.03 0.40 -0.75 4.36 3.97 1ciiA1 GLN 428 HB2 -0.00 0.10 0.29 -0.04 2.15 2.50 1ciiA1 GLN 428 HB3 -0.00 -0.08 0.09 -0.04 2.02 1.98 1ciiA1 GLN 428 HG2 -0.00 -0.08 0.10 -0.04 2.40 2.38 1ciiA1 GLN 428 HG3 -0.00 0.30 0.21 -0.04 2.39 2.86 1ciiA1 GLN 428 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 1ciiA1 GLN 428 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1ciiA1 LEU 429 H -0.00 0.81 -0.16 -0.55 8.37 8.47 1ciiA1 LEU 429 HA -0.00 -0.04 0.32 -0.75 4.35 3.88 1ciiA1 LEU 429 HB2 -0.00 0.06 0.00 -0.04 1.64 1.66 1ciiA1 LEU 429 HB3 -0.00 0.08 0.11 -0.04 1.64 1.78 1ciiA1 LEU 429 HG -0.00 -0.06 -0.13 -0.04 1.64 1.40 1ciiA1 LEU 429 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.83 1ciiA1 LEU 429 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 1ciiA1 SER 430 H -0.00 0.76 0.09 -0.55 8.46 8.76 1ciiA1 SER 430 HA -0.00 -0.06 0.40 -0.75 4.49 4.07 1ciiA1 SER 430 HB2 -0.00 0.12 0.23 -0.04 3.95 4.26 1ciiA1 SER 430 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.88 1ciiA1 GLY 431 H -0.00 0.57 -0.22 -0.55 8.43 8.23 1ciiA1 GLY 431 HA2 -0.00 -0.05 0.36 -0.51 4.01 3.81 1ciiA1 GLY 431 HA3 -0.00 0.09 0.36 -0.51 4.01 3.95 1ciiA1 ILE 432 H -0.00 0.51 -0.00 -0.55 8.25 8.20 1ciiA1 ILE 432 HA -0.00 -0.09 0.33 -0.75 4.18 3.66 1ciiA1 ILE 432 HB -0.00 0.18 0.25 -0.04 1.89 2.27 1ciiA1 ILE 432 HG12 -0.00 -0.07 0.09 -0.04 1.49 1.46 1ciiA1 ILE 432 HG13 -0.00 0.16 0.12 -0.04 1.21 1.44 1ciiA1 ILE 432 HG23 -0.00 -0.04 -0.11 -0.04 0.93 0.74 1ciiA1 ILE 432 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 1ciiA1 ASN 433 H -0.00 0.67 -0.08 -0.55 8.53 8.57 1ciiA1 ASN 433 HA -0.00 -0.05 0.35 -0.75 4.76 4.30 1ciiA1 ASN 433 HB2 -0.00 0.20 0.28 -0.04 2.88 3.32 1ciiA1 ASN 433 HB3 -0.00 -0.06 0.03 -0.04 2.79 2.71 1ciiA1 ASN 433 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 1ciiA1 ASN 433 HD22 -0.00 -0.03 0.04 -0.04 7.74 7.70 1ciiA1 GLN 434 H -0.00 0.71 0.07 -0.55 8.47 8.70 1ciiA1 GLN 434 HA -0.00 -0.08 0.37 -0.75 4.36 3.89 1ciiA1 GLN 434 HB2 -0.00 0.02 0.17 -0.04 2.15 2.29 1ciiA1 GLN 434 HB3 -0.00 0.16 0.24 -0.04 2.02 2.38 1ciiA1 GLN 434 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.36 1ciiA1 GLN 434 HG3 -0.00 -0.08 0.02 -0.04 2.39 2.28 1ciiA1 GLN 434 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.94 1ciiA1 GLN 434 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.64 1ciiA1 LYS 435 H -0.00 0.73 -0.04 -0.55 8.42 8.55 1ciiA1 LYS 435 HA -0.00 -0.07 0.32 -0.75 4.32 3.81 1ciiA1 LYS 435 HB2 -0.00 0.05 0.07 -0.04 1.87 1.95 1ciiA1 LYS 435 HB3 -0.00 0.09 0.19 -0.04 1.79 2.02 1ciiA1 LYS 435 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1ciiA1 LYS 435 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.38 1ciiA1 LYS 435 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 1ciiA1 LYS 435 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1ciiA1 LYS 435 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 1ciiA1 LYS 435 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1ciiA1 ILE 436 H -0.01 0.76 0.02 -0.55 8.25 8.48 1ciiA1 ILE 436 HA -0.01 -0.06 0.38 -0.75 4.18 3.74 1ciiA1 ILE 436 HB -0.01 0.15 0.16 -0.04 1.89 2.15 1ciiA1 ILE 436 HG12 -0.01 -0.07 0.04 -0.04 1.49 1.41 1ciiA1 ILE 436 HG13 -0.01 0.19 0.08 -0.04 1.21 1.44 1ciiA1 ILE 436 HG23 -0.01 -0.03 -0.05 -0.04 0.93 0.80 1ciiA1 ILE 436 HD13 -0.01 -0.02 -0.21 -0.04 0.88 0.61 1ciiA1 ALA 437 H -0.01 0.66 -0.02 -0.55 8.40 8.49 1ciiA1 ALA 437 HA -0.01 -0.03 0.45 -0.75 4.34 4.00 1ciiA1 ALA 437 HB3 -0.01 0.02 0.16 -0.04 1.41 1.54 1ciiA1 GLU 438 H -0.01 0.74 0.02 -0.55 8.60 8.81 1ciiA1 GLU 438 HA -0.01 -0.06 0.30 -0.75 4.29 3.78 1ciiA1 GLU 438 HB2 -0.00 0.08 0.12 -0.04 2.09 2.24 1ciiA1 GLU 438 HB3 -0.01 0.07 0.15 -0.04 1.99 2.17 1ciiA1 GLU 438 HG2 -0.00 -0.03 -0.06 -0.04 2.34 2.20 1ciiA1 GLU 438 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.30 1ciiA1 GLU 439 H -0.01 0.63 0.05 -0.55 8.60 8.73 1ciiA1 GLU 439 HA -0.01 -0.04 0.38 -0.75 4.29 3.87 1ciiA1 GLU 439 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 1ciiA1 GLU 439 HB3 -0.01 0.10 0.16 -0.04 1.99 2.20 1ciiA1 GLU 439 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.30 1ciiA1 GLU 439 HG3 -0.01 -0.00 -0.14 -0.04 2.34 2.14 1ciiA1 LYS 440 H -0.01 0.60 -0.35 -0.55 8.42 8.11 1ciiA1 LYS 440 HA -0.01 -0.04 0.47 -0.75 4.32 3.99 1ciiA1 LYS 440 HB2 -0.01 0.21 0.33 -0.04 1.87 2.36 1ciiA1 LYS 440 HB3 -0.01 -0.11 0.09 -0.04 1.79 1.72 1ciiA1 LYS 440 HG2 -0.01 -0.09 0.05 -0.04 1.46 1.37 1ciiA1 LYS 440 HG3 -0.01 0.16 0.10 -0.04 1.46 1.67 1ciiA1 LYS 440 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1ciiA1 LYS 440 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1ciiA1 LYS 440 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1ciiA1 LYS 440 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1ciiA1 ARG 441 H -0.01 0.62 0.13 -0.55 8.46 8.65 1ciiA1 ARG 441 HA -0.01 -0.05 0.31 -0.75 4.34 3.84 1ciiA1 ARG 441 HB2 -0.01 0.08 0.14 -0.04 1.90 2.08 1ciiA1 ARG 441 HB3 -0.01 -0.04 0.07 -0.04 1.80 1.78 1ciiA1 ARG 441 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.62 1ciiA1 ARG 441 HG3 -0.01 0.13 0.08 -0.04 1.67 1.83 1ciiA1 ARG 441 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 1ciiA1 ARG 441 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.15 1ciiA1 LYS 442 H -0.01 0.57 -0.20 -0.55 8.42 8.23 1ciiA1 LYS 442 HA -0.01 0.00 0.37 -0.75 4.32 3.93 1ciiA1 LYS 442 HB2 -0.01 0.14 0.17 -0.04 1.87 2.12 1ciiA1 LYS 442 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 1ciiA1 LYS 442 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 1ciiA1 LYS 442 HG3 -0.01 0.07 0.02 -0.04 1.46 1.50 1ciiA1 LYS 442 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 1ciiA1 LYS 442 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 1ciiA1 LYS 442 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1ciiA1 LYS 442 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.89 1ciiA1 GLN 443 H -0.01 0.74 0.04 -0.55 8.47 8.69 1ciiA1 GLN 443 HA -0.03 -0.04 0.38 -0.75 4.36 3.91 1ciiA1 GLN 443 HB2 -0.02 0.17 0.18 -0.04 2.15 2.44 1ciiA1 GLN 443 HB3 -0.02 0.03 0.15 -0.04 2.02 2.14 1ciiA1 GLN 443 HG2 -0.02 -0.05 -0.01 -0.04 2.40 2.28 1ciiA1 GLN 443 HG3 -0.03 -0.04 0.07 -0.04 2.39 2.35 1ciiA1 GLN 443 HE21 -0.02 -0.04 0.00 -0.04 6.97 6.87 1ciiA1 GLN 443 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.60 1ciiA1 ASP 444 H -0.01 0.72 -0.20 -0.55 8.40 8.36 1ciiA1 ASP 444 HA -0.01 -0.02 0.44 -0.75 4.63 4.27 1ciiA1 ASP 444 HB2 -0.01 0.15 0.21 -0.04 2.71 3.02 1ciiA1 ASP 444 HB3 -0.01 -0.08 0.03 -0.04 2.70 2.60 1ciiA1 GLU 445 H -0.01 0.67 0.12 -0.55 8.60 8.85 1ciiA1 GLU 445 HA 0.00 -0.07 0.31 -0.75 4.29 3.77 1ciiA1 GLU 445 HB2 -0.00 0.14 0.19 -0.04 2.09 2.38 1ciiA1 GLU 445 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 1ciiA1 GLU 445 HG2 0.00 -0.09 0.08 -0.04 2.34 2.29 1ciiA1 GLU 445 HG3 -0.00 0.18 0.13 -0.04 2.34 2.61 1ciiA1 LEU 446 H -0.01 0.47 -0.34 -0.55 8.37 7.94 1ciiA1 LEU 446 HA 0.01 0.03 0.33 -0.75 4.35 3.96 1ciiA1 LEU 446 HB2 -0.03 0.05 0.09 -0.04 1.64 1.72 1ciiA1 LEU 446 HB3 -0.03 0.17 0.16 -0.04 1.64 1.90 1ciiA1 LEU 446 HG -0.03 -0.06 -0.23 -0.04 1.64 1.28 1ciiA1 LEU 446 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1ciiA1 LEU 446 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 1ciiA1 LYS 447 H -0.01 0.50 0.05 -0.55 8.42 8.41 1ciiA1 LYS 447 HA -0.02 -0.07 0.41 -0.75 4.32 3.89 1ciiA1 LYS 447 HB2 -0.02 0.07 0.23 -0.04 1.87 2.10 1ciiA1 LYS 447 HB3 -0.02 0.07 0.21 -0.04 1.79 2.01 1ciiA1 LYS 447 HG2 -0.02 -0.08 0.01 -0.04 1.46 1.34 1ciiA1 LYS 447 HG3 -0.02 -0.04 0.10 -0.04 1.46 1.46 1ciiA1 LYS 447 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 1ciiA1 LYS 447 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1ciiA1 LYS 447 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1ciiA1 LYS 447 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.93 1ciiA1 ALA 448 H -0.01 0.60 -0.20 -0.55 8.40 8.25 1ciiA1 ALA 448 HA -0.01 -0.06 0.25 -0.75 4.34 3.77 1ciiA1 ALA 448 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1ciiA1 THR 449 H 0.02 0.77 -0.06 -0.55 8.28 8.46 1ciiA1 THR 449 HA 0.04 0.02 0.60 -0.75 4.39 4.30 1ciiA1 THR 449 HB 0.04 0.10 0.10 -0.04 4.32 4.52 1ciiA1 THR 449 HG23 0.08 -0.03 -0.10 -0.04 1.22 1.13 1ciiA1 LYS 450 H 0.01 0.66 -0.07 -0.55 8.42 8.47 1ciiA1 LYS 450 HA -0.00 -0.00 0.44 -0.75 4.32 4.00 1ciiA1 LYS 450 HB2 -0.01 0.13 0.12 -0.04 1.87 2.07 1ciiA1 LYS 450 HB3 -0.01 0.01 0.32 -0.04 1.79 2.06 1ciiA1 LYS 450 HG2 -0.03 -0.03 -0.10 -0.04 1.46 1.26 1ciiA1 LYS 450 HG3 -0.05 -0.03 0.01 -0.04 1.46 1.35 1ciiA1 LYS 450 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 1ciiA1 LYS 450 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.58 1ciiA1 LYS 450 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1ciiA1 LYS 450 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 1ciiA1 ASP 451 H -0.00 0.63 0.14 -0.55 8.40 8.62 1ciiA1 ASP 451 HA 0.00 -0.02 0.24 -0.75 4.63 4.10 1ciiA1 ASP 451 HB2 -0.01 0.12 0.08 -0.04 2.71 2.86 1ciiA1 ASP 451 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.61 1ciiA1 ALA 452 H 0.03 0.34 -0.65 -0.55 8.40 7.57 1ciiA1 ALA 452 HA 0.08 -0.06 0.46 -0.75 4.34 4.07 1ciiA1 ALA 452 HB3 0.07 0.10 0.20 -0.04 1.41 1.74 1ciiA1 ILE 453 H 0.07 0.73 0.07 -0.55 8.25 8.57 1ciiA1 ILE 453 HA 0.13 0.03 0.44 -0.75 4.18 4.02 1ciiA1 ILE 453 HB 0.03 0.19 0.30 -0.04 1.89 2.37 1ciiA1 ILE 453 HG12 0.18 0.10 0.17 -0.04 1.49 1.90 1ciiA1 ILE 453 HG13 0.11 0.18 0.19 -0.04 1.21 1.65 1ciiA1 ILE 453 HG23 0.04 -0.04 -0.02 -0.04 0.93 0.87 1ciiA1 ILE 453 HD13 0.18 -0.07 0.00 -0.04 0.88 0.94 1ciiA1 ASN 454 H 0.06 0.30 -0.96 -0.55 8.53 7.38 1ciiA1 ASN 454 HA 0.06 0.05 0.73 -0.75 4.76 4.84 1ciiA1 ASN 454 HB2 0.04 0.15 0.09 -0.04 2.88 3.12 1ciiA1 ASN 454 HB3 0.04 -0.09 0.06 -0.04 2.79 2.75 1ciiA1 ASN 454 HD21 -0.04 -0.03 -0.10 -0.04 7.03 6.82 1ciiA1 ASN 454 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 1ciiA1 PHE 455 H 0.18 0.52 0.14 -0.55 8.34 8.62 1ciiA1 PHE 455 HA -0.03 0.01 0.47 -0.75 4.62 4.31 1ciiA1 PHE 455 HB2 -0.12 -0.00 0.13 -0.04 3.15 3.11 1ciiA1 PHE 455 HB3 -0.17 0.15 0.23 -0.04 3.06 3.23 1ciiA1 PHE 455 HD2 -0.36 -0.01 -0.01 -0.04 7.28 6.85 1ciiA1 PHE 455 HE2 -0.58 0.03 0.01 -0.04 7.38 6.79 1ciiA1 PHE 455 HZ -0.19 0.01 -0.03 -0.04 7.32 7.08 1ciiA1 THR 456 H 0.07 0.52 -0.06 -0.55 8.28 8.25 1ciiA1 THR 456 HA 0.14 0.01 0.37 -0.75 4.39 4.15 1ciiA1 THR 456 HB 0.16 0.15 0.02 -0.04 4.32 4.61 1ciiA1 THR 456 HG23 0.24 -0.01 -0.08 -0.04 1.22 1.33 1ciiA1 THR 457 H 0.10 0.40 -0.24 -0.55 8.28 7.98 1ciiA1 THR 457 HA 0.08 0.02 0.45 -0.75 4.39 4.19 1ciiA1 THR 457 HB 0.06 0.05 0.20 -0.04 4.32 4.59 1ciiA1 THR 457 HG23 0.04 -0.03 -0.05 -0.04 1.22 1.14 1ciiA1 GLU 458 H 0.08 0.63 -0.22 -0.55 8.60 8.54 1ciiA1 GLU 458 HA 0.03 -0.08 0.25 -0.75 4.29 3.74 1ciiA1 GLU 458 HB2 0.14 0.19 0.23 -0.04 2.09 2.61 1ciiA1 GLU 458 HB3 0.10 -0.09 0.10 -0.04 1.99 2.06 1ciiA1 GLU 458 HG2 0.06 0.10 0.10 -0.04 2.34 2.56 1ciiA1 GLU 458 HG3 0.06 -0.06 0.04 -0.04 2.34 2.35 1ciiA1 PHE 459 H 0.12 0.21 -0.90 -0.55 8.34 7.21 1ciiA1 PHE 459 HA -0.09 0.03 0.51 -0.75 4.62 4.31 1ciiA1 PHE 459 HB2 -0.18 0.03 0.05 -0.04 3.15 3.01 1ciiA1 PHE 459 HB3 -0.11 0.19 0.30 -0.04 3.06 3.40 1ciiA1 PHE 459 HD2 -0.30 0.01 -0.01 -0.04 7.28 6.93 1ciiA1 PHE 459 HE2 -0.85 0.01 -0.09 -0.04 7.38 6.41 1ciiA1 PHE 459 HZ -0.42 -0.03 -0.07 -0.04 7.32 6.76 1ciiA1 LEU 460 H 0.10 0.57 0.17 -0.55 8.37 8.66 1ciiA1 LEU 460 HA -0.42 -0.04 0.27 -0.75 4.35 3.40 1ciiA1 LEU 460 HB2 -0.02 0.09 0.16 -0.04 1.64 1.83 1ciiA1 LEU 460 HB3 -0.05 -0.10 0.08 -0.04 1.64 1.53 1ciiA1 LEU 460 HG 0.15 0.30 0.16 -0.04 1.64 2.21 1ciiA1 LEU 460 HD13 0.10 -0.00 0.00 -0.04 0.93 0.99 1ciiA1 LEU 460 HD23 0.08 -0.03 -0.01 -0.04 0.89 0.89 1ciiA1 LYS 461 H -0.09 0.53 -0.38 -0.55 8.42 7.94 1ciiA1 LYS 461 HA -0.10 -0.02 0.38 -0.75 4.32 3.83 1ciiA1 LYS 461 HB2 -0.04 0.08 0.05 -0.04 1.87 1.93 1ciiA1 LYS 461 HB3 -0.06 0.08 0.07 -0.04 1.79 1.84 1ciiA1 LYS 461 HG2 -0.06 -0.08 -0.16 -0.04 1.46 1.12 1ciiA1 LYS 461 HG3 -0.04 -0.03 0.01 -0.04 1.46 1.37 1ciiA1 LYS 461 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 1ciiA1 LYS 461 HD3 -0.03 0.04 -0.03 -0.04 1.68 1.62 1ciiA1 LYS 461 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1ciiA1 LYS 461 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1ciiA1 SER 462 H -0.15 0.53 0.06 -0.55 8.46 8.35 1ciiA1 SER 462 HA -0.15 -0.04 0.48 -0.75 4.49 4.03 1ciiA1 SER 462 HB2 -0.14 -0.07 0.13 -0.04 3.95 3.84 1ciiA1 SER 462 HB3 -0.10 0.14 0.22 -0.04 3.93 4.15 1ciiA1 VAL 463 H -0.42 0.53 -0.58 -0.55 8.24 7.22 1ciiA1 VAL 463 HA -0.62 0.01 0.41 -0.75 4.13 3.17 1ciiA1 VAL 463 HB -0.43 0.38 0.08 -0.04 2.12 2.11 1ciiA1 VAL 463 HG13 -0.47 -0.04 -0.18 -0.04 0.97 0.24 1ciiA1 VAL 463 HG23 -1.18 0.10 -0.24 -0.04 0.95 -0.40 1ciiA1 SER 464 H -0.22 0.50 -0.08 -0.55 8.46 8.11 1ciiA1 SER 464 HA -0.10 -0.09 0.38 -0.75 4.49 3.93 1ciiA1 SER 464 HB2 -0.09 -0.02 0.15 -0.04 3.95 3.95 1ciiA1 SER 464 HB3 -0.10 0.29 0.29 -0.04 3.93 4.37 1ciiA1 GLU 465 H -0.16 0.43 -0.05 -0.55 8.60 8.27 1ciiA1 GLU 465 HA -0.07 0.02 0.40 -0.75 4.29 3.88 1ciiA1 GLU 465 HB2 -0.14 0.08 0.17 -0.04 2.09 2.16 1ciiA1 GLU 465 HB3 -0.08 -0.03 0.07 -0.04 1.99 1.91 1ciiA1 GLU 465 HG2 -0.06 -0.04 0.00 -0.04 2.34 2.21 1ciiA1 GLU 465 HG3 -0.09 0.15 -0.00 -0.04 2.34 2.35 1ciiA1 LYS 466 H -0.31 0.44 -0.18 -0.55 8.42 7.82 1ciiA1 LYS 466 HA -0.14 0.14 0.84 -0.75 4.32 4.40 1ciiA1 LYS 466 HB2 -0.92 0.05 0.11 -0.04 1.87 1.06 1ciiA1 LYS 466 HB3 -0.50 -0.09 0.05 -0.04 1.79 1.21 1ciiA1 LYS 466 HG2 -0.27 0.10 0.04 -0.04 1.46 1.28 1ciiA1 LYS 466 HG3 -0.32 -0.01 0.01 -0.04 1.46 1.10 1ciiA1 LYS 466 HD2 -0.12 -0.05 0.04 -0.04 1.69 1.52 1ciiA1 LYS 466 HD3 -0.12 0.04 -0.08 -0.04 1.68 1.48 1ciiA1 LYS 466 HE2 -0.10 -0.00 -0.01 -0.04 2.99 2.84 1ciiA1 LYS 466 HE3 -0.10 0.01 0.01 -0.04 2.99 2.87 1ciiA1 TYR 467 H -0.24 0.41 -0.00 -0.55 8.29 7.91 1ciiA1 TYR 467 HA 0.01 0.12 0.93 -0.75 4.56 4.86 1ciiA1 TYR 467 HB2 -0.19 0.12 0.06 -0.04 3.06 3.01 1ciiA1 TYR 467 HB3 0.07 -0.04 0.17 -0.04 2.98 3.13 1ciiA1 TYR 467 HD2 -0.49 0.15 -0.14 -0.04 7.15 6.62 1ciiA1 TYR 467 HE2 -0.23 -0.01 -0.04 -0.04 6.85 6.53 1ciiA1 GLY 468 H -0.02 0.31 -0.05 -0.55 8.43 8.12 1ciiA1 GLY 468 HA2 0.00 0.19 0.52 -0.51 4.01 4.22 1ciiA1 GLY 468 HA3 0.06 0.02 0.27 -0.51 4.01 3.85 1ciiA1 ALA 469 H 0.00 0.15 0.16 -0.55 8.40 8.17 1ciiA1 ALA 469 HA -0.01 -0.00 0.39 -0.75 4.34 3.96 1ciiA1 ALA 469 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1ciiA1 LYS 470 H 0.03 0.14 0.09 -0.55 8.42 8.13 1ciiA1 LYS 470 HA -0.05 -0.03 0.33 -0.75 4.32 3.82 1ciiA1 LYS 470 HB2 0.12 0.08 0.17 -0.04 1.87 2.21 1ciiA1 LYS 470 HB3 -0.18 0.06 -0.01 -0.04 1.79 1.62 1ciiA1 LYS 470 HG2 0.19 0.10 0.06 -0.04 1.46 1.77 1ciiA1 LYS 470 HG3 0.04 -0.03 0.06 -0.04 1.46 1.49 1ciiA1 LYS 470 HD2 0.04 -0.13 0.09 -0.04 1.69 1.65 1ciiA1 LYS 470 HD3 0.10 0.04 0.07 -0.04 1.68 1.85 1ciiA1 LYS 470 HE2 0.04 -0.04 0.02 -0.04 2.99 2.97 1ciiA1 LYS 470 HE3 0.08 0.07 0.03 -0.04 2.99 3.14 1ciiA1 ALA 471 H -0.04 0.63 -0.27 -0.55 8.40 8.17 1ciiA1 ALA 471 HA -0.21 0.00 0.29 -0.75 4.34 3.66 1ciiA1 ALA 471 HB3 0.02 0.01 -0.10 -0.04 1.41 1.30 1ciiA1 GLU 472 H -0.06 0.26 -0.22 -0.55 8.60 8.03 1ciiA1 GLU 472 HA -0.07 0.00 0.27 -0.75 4.29 3.73 1ciiA1 GLU 472 HB2 -0.10 0.05 0.05 -0.04 2.09 2.05 1ciiA1 GLU 472 HB3 -0.05 -0.00 0.10 -0.04 1.99 2.00 1ciiA1 GLU 472 HG2 -0.02 -0.03 -0.21 -0.04 2.34 2.04 1ciiA1 GLU 472 HG3 -0.06 -0.05 0.03 -0.04 2.34 2.21 1ciiA1 GLN 473 H -0.03 0.35 -0.18 -0.55 8.47 8.06 1ciiA1 GLN 473 HA 0.00 -0.04 0.17 -0.75 4.36 3.74 1ciiA1 GLN 473 HB2 -0.01 -0.05 -0.01 -0.04 2.15 2.03 1ciiA1 GLN 473 HB3 -0.04 0.15 -0.00 -0.04 2.02 2.09 1ciiA1 GLN 473 HG2 -0.01 0.03 -0.21 -0.04 2.40 2.17 1ciiA1 GLN 473 HG3 0.00 -0.05 0.01 -0.04 2.39 2.32 1ciiA1 GLN 473 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.88 1ciiA1 GLN 473 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.60 1ciiA1 LEU 474 H -0.07 0.54 -0.48 -0.55 8.37 7.82 1ciiA1 LEU 474 HA -0.03 -0.05 0.36 -0.75 4.35 3.88 1ciiA1 LEU 474 HB2 -0.23 0.07 0.02 -0.04 1.64 1.46 1ciiA1 LEU 474 HB3 -0.11 0.12 0.16 -0.04 1.64 1.77 1ciiA1 LEU 474 HG -0.10 -0.05 -0.18 -0.04 1.64 1.26 1ciiA1 LEU 474 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 1ciiA1 LEU 474 HD23 -0.19 0.01 -0.16 -0.04 0.89 0.51 1ciiA1 ALA 475 H 0.09 0.61 0.11 -0.55 8.40 8.67 1ciiA1 ALA 475 HA 0.28 -0.06 0.29 -0.75 4.34 4.09 1ciiA1 ALA 475 HB3 0.17 0.00 0.12 -0.04 1.41 1.66 1ciiA1 ARG 476 H 0.09 0.51 -0.17 -0.55 8.46 8.33 1ciiA1 ARG 476 HA 0.14 0.01 0.26 -0.75 4.34 4.00 1ciiA1 ARG 476 HB2 0.05 0.06 0.04 -0.04 1.90 2.00 1ciiA1 ARG 476 HB3 0.06 0.02 -0.04 -0.04 1.80 1.80 1ciiA1 ARG 476 HG2 0.10 -0.00 0.01 -0.04 1.67 1.73 1ciiA1 ARG 476 HG3 0.06 -0.00 -0.02 -0.04 1.67 1.67 1ciiA1 ARG 476 HD2 0.03 0.01 -0.07 -0.04 3.22 3.15 1ciiA1 ARG 476 HD3 0.04 -0.02 0.02 -0.04 3.22 3.23 1ciiA1 GLU 477 H 0.04 0.64 -0.03 -0.55 8.60 8.71 1ciiA1 GLU 477 HA 0.05 -0.04 0.22 -0.75 4.29 3.75 1ciiA1 GLU 477 HB2 0.02 0.14 0.19 -0.04 2.09 2.40 1ciiA1 GLU 477 HB3 0.03 -0.14 0.07 -0.04 1.99 1.91 1ciiA1 GLU 477 HG2 0.04 -0.08 0.04 -0.04 2.34 2.30 1ciiA1 GLU 477 HG3 0.02 0.21 0.13 -0.04 2.34 2.66 1ciiA1 MET 478 H 0.06 0.71 -0.56 -0.55 8.47 8.13 1ciiA1 MET 478 HA 0.00 -0.11 0.37 -0.75 4.52 4.03 1ciiA1 MET 478 HB2 0.02 -0.04 0.00 -0.04 2.15 2.09 1ciiA1 MET 478 HB3 0.07 0.26 0.17 -0.04 2.03 2.49 1ciiA1 MET 478 HG2 -0.09 -0.02 -0.18 -0.04 2.63 2.30 1ciiA1 MET 478 HG3 -0.04 -0.11 -0.02 -0.04 2.56 2.35 1ciiA1 MET 478 HE3 -0.01 -0.00 -0.08 -0.04 2.10 1.97 1ciiA1 ALA 479 H 0.08 0.55 0.16 -0.55 8.40 8.64 1ciiA1 ALA 479 HA -0.04 -0.14 0.24 -0.75 4.34 3.64 1ciiA1 ALA 479 HB3 0.07 -0.01 0.07 -0.04 1.41 1.51 1ciiA1 GLY 480 H 0.05 0.25 -0.95 -0.55 8.43 7.23 1ciiA1 GLY 480 HA2 0.07 -0.01 0.36 -0.51 4.01 3.91 1ciiA1 GLY 480 HA3 0.05 -0.11 0.18 -0.51 4.01 3.62 1ciiA1 GLN 481 H 0.02 0.36 -0.07 -0.55 8.47 8.23 1ciiA1 GLN 481 HA 0.01 0.05 0.51 -0.75 4.36 4.18 1ciiA1 GLN 481 HB2 0.01 0.05 0.16 -0.04 2.15 2.33 1ciiA1 GLN 481 HB3 -0.01 -0.33 0.21 -0.04 2.02 1.86 1ciiA1 GLN 481 HG2 0.00 0.02 0.03 -0.04 2.40 2.41 1ciiA1 GLN 481 HG3 -0.00 -0.09 0.02 -0.04 2.39 2.28 1ciiA1 GLN 481 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.90 1ciiA1 GLN 481 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.60 1ciiA1 ALA 482 H -0.02 0.01 0.01 -0.55 8.40 7.86 1ciiA1 ALA 482 HA -0.04 -0.12 0.32 -0.75 4.34 3.76 1ciiA1 ALA 482 HB3 -0.05 0.04 -0.15 -0.04 1.41 1.20 1ciiA1 LYS 483 H 0.00 0.56 0.35 -0.55 8.42 8.78 1ciiA1 LYS 483 HA 0.01 -0.17 0.43 -0.75 4.32 3.85 1ciiA1 LYS 483 HB2 0.04 0.07 0.25 -0.04 1.87 2.19 1ciiA1 LYS 483 HB3 0.04 0.29 0.27 -0.04 1.79 2.35 1ciiA1 LYS 483 HG2 0.07 0.00 0.07 -0.04 1.46 1.57 1ciiA1 LYS 483 HG3 0.04 -0.09 -0.21 -0.04 1.46 1.15 1ciiA1 LYS 483 HD2 0.04 -0.09 0.07 -0.04 1.69 1.66 1ciiA1 LYS 483 HD3 0.06 0.14 0.09 -0.04 1.68 1.93 1ciiA1 LYS 483 HE2 0.04 -0.08 -0.02 -0.04 2.99 2.89 1ciiA1 LYS 483 HE3 0.05 0.03 0.04 -0.04 2.99 3.07 1ciiA1 GLY 484 H 0.01 0.02 0.20 -0.55 8.43 8.12 1ciiA1 GLY 484 HA2 0.00 -0.05 0.40 -0.51 4.01 3.85 1ciiA1 GLY 484 HA3 -0.01 0.20 0.86 -0.51 4.01 4.56 1ciiA1 LYS 485 H -0.01 0.60 -0.24 -0.55 8.42 8.21 1ciiA1 LYS 485 HA -0.02 0.10 0.78 -0.75 4.32 4.43 1ciiA1 LYS 485 HB2 -0.02 -0.00 -0.01 -0.04 1.87 1.80 1ciiA1 LYS 485 HB3 -0.02 -0.06 0.04 -0.04 1.79 1.71 1ciiA1 LYS 485 HG2 -0.02 0.29 0.04 -0.04 1.46 1.73 1ciiA1 LYS 485 HG3 -0.01 -0.07 0.10 -0.04 1.46 1.44 1ciiA1 LYS 485 HD2 -0.01 -0.08 0.02 -0.04 1.69 1.57 1ciiA1 LYS 485 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1ciiA1 LYS 485 HE2 -0.01 0.18 0.08 -0.04 2.99 3.20 1ciiA1 LYS 485 HE3 -0.01 -0.10 0.06 -0.04 2.99 2.90 1ciiA1 LYS 486 H -0.02 0.13 0.21 -0.55 8.42 8.19 1ciiA1 LYS 486 HA -0.03 -0.04 0.85 -0.75 4.32 4.34 1ciiA1 LYS 486 HB2 -0.01 -0.07 0.16 -0.04 1.87 1.91 1ciiA1 LYS 486 HB3 -0.02 0.15 0.07 -0.04 1.79 1.95 1ciiA1 LYS 486 HG2 -0.02 0.03 -0.12 -0.04 1.46 1.31 1ciiA1 LYS 486 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1ciiA1 LYS 486 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.61 1ciiA1 LYS 486 HD3 -0.01 0.03 0.07 -0.04 1.68 1.72 1ciiA1 LYS 486 HE2 -0.01 0.46 0.14 -0.04 2.99 3.54 1ciiA1 LYS 486 HE3 -0.00 -0.08 0.04 -0.04 2.99 2.91 1ciiA1 ILE 487 H -0.04 0.63 0.35 -0.55 8.25 8.64 1ciiA1 ILE 487 HA -0.03 0.02 0.40 -0.75 4.18 3.82 1ciiA1 ILE 487 HB -0.03 0.01 0.10 -0.04 1.89 1.93 1ciiA1 ILE 487 HG12 -0.07 -0.09 -0.13 -0.04 1.49 1.16 1ciiA1 ILE 487 HG13 -0.08 0.16 -0.33 -0.04 1.21 0.92 1ciiA1 ILE 487 HG23 -0.01 0.04 -0.09 -0.04 0.93 0.82 1ciiA1 ILE 487 HD13 -0.08 -0.02 -0.16 -0.04 0.88 0.59 1ciiA1 ARG 488 H 0.00 0.86 0.42 -0.55 8.46 9.19 1ciiA1 ARG 488 HA 0.01 0.03 0.53 -0.75 4.34 4.15 1ciiA1 ARG 488 HB2 0.04 0.02 0.01 -0.04 1.90 1.92 1ciiA1 ARG 488 HB3 0.03 -0.14 -0.00 -0.04 1.80 1.65 1ciiA1 ARG 488 HG2 0.01 -0.01 0.08 -0.04 1.67 1.71 1ciiA1 ARG 488 HG3 0.01 0.20 -0.23 -0.04 1.67 1.61 1ciiA1 ARG 488 HD2 0.02 -0.09 -0.01 -0.04 3.22 3.09 1ciiA1 ARG 488 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.19 1ciiA1 ASN 489 H 0.02 0.09 0.17 -0.55 8.53 8.26 1ciiA1 ASN 489 HA 0.03 0.07 0.44 -0.75 4.76 4.55 1ciiA1 ASN 489 HB2 0.02 0.11 0.15 -0.04 2.88 3.12 1ciiA1 ASN 489 HB3 0.02 0.01 0.17 -0.04 2.79 2.95 1ciiA1 ASN 489 HD21 0.02 0.01 -0.00 -0.04 7.03 7.01 1ciiA1 ASN 489 HD22 0.02 0.10 0.03 -0.04 7.74 7.84 1ciiA1 VAL 490 H 0.05 0.17 0.19 -0.55 8.24 8.10 1ciiA1 VAL 490 HA 0.14 0.20 0.29 -0.75 4.13 4.01 1ciiA1 VAL 490 HB 0.05 -0.14 0.18 -0.04 2.12 2.18 1ciiA1 VAL 490 HG13 0.09 0.00 -0.22 -0.04 0.97 0.81 1ciiA1 VAL 490 HG23 0.08 0.05 0.02 -0.04 0.95 1.07 1ciiA1 GLU 491 H 0.03 0.15 0.02 -0.55 8.60 8.25 1ciiA1 GLU 491 HA -0.00 0.06 0.41 -0.75 4.29 4.00 1ciiA1 GLU 491 HB2 0.01 0.01 0.03 -0.04 2.09 2.11 1ciiA1 GLU 491 HB3 0.00 0.05 0.05 -0.04 1.99 2.06 1ciiA1 GLU 491 HG2 0.02 -0.04 0.09 -0.04 2.34 2.37 1ciiA1 GLU 491 HG3 0.01 0.06 0.03 -0.04 2.34 2.41 1ciiA1 GLU 492 H 0.03 0.05 -0.39 -0.55 8.60 7.74 1ciiA1 GLU 492 HA 0.02 0.03 0.39 -0.75 4.29 3.98 1ciiA1 GLU 492 HB2 0.03 0.03 0.07 -0.04 2.09 2.17 1ciiA1 GLU 492 HB3 0.02 0.03 0.04 -0.04 1.99 2.04 1ciiA1 GLU 492 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1ciiA1 GLU 492 HG3 0.02 -0.08 -0.00 -0.04 2.34 2.23 1ciiA1 ALA 493 H 0.06 0.37 -0.41 -0.55 8.40 7.86 1ciiA1 ALA 493 HA 0.09 0.09 0.49 -0.75 4.34 4.25 1ciiA1 ALA 493 HB3 0.25 0.04 0.08 -0.04 1.41 1.74 1ciiA1 LEU 494 H -0.06 0.56 0.14 -0.55 8.37 8.46 1ciiA1 LEU 494 HA -0.44 0.02 0.37 -0.75 4.35 3.55 1ciiA1 LEU 494 HB2 -0.09 0.04 0.14 -0.04 1.64 1.69 1ciiA1 LEU 494 HB3 -0.16 -0.02 0.03 -0.04 1.64 1.46 1ciiA1 LEU 494 HG -0.17 0.13 -0.01 -0.04 1.64 1.55 1ciiA1 LEU 494 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 1ciiA1 LEU 494 HD23 -0.76 0.02 -0.12 -0.04 0.89 -0.01 1ciiA1 LYS 495 H -0.02 0.54 -0.25 -0.55 8.42 8.12 1ciiA1 LYS 495 HA -0.02 -0.02 0.25 -0.75 4.32 3.78 1ciiA1 LYS 495 HB2 -0.00 0.03 0.10 -0.04 1.87 1.95 1ciiA1 LYS 495 HB3 0.01 0.15 0.06 -0.04 1.79 1.97 1ciiA1 LYS 495 HG2 -0.00 -0.01 -0.13 -0.04 1.46 1.29 1ciiA1 LYS 495 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.40 1ciiA1 LYS 495 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 1ciiA1 LYS 495 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1ciiA1 LYS 495 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1ciiA1 LYS 495 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1ciiA1 THR 496 H 0.04 0.40 -0.33 -0.55 8.28 7.83 1ciiA1 THR 496 HA 0.11 -0.01 0.40 -0.75 4.39 4.14 1ciiA1 THR 496 HB 0.10 0.24 0.21 -0.04 4.32 4.83 1ciiA1 THR 496 HG23 0.16 -0.04 -0.11 -0.04 1.22 1.19 1ciiA1 TYR 497 H 0.09 0.48 -0.01 -0.55 8.29 8.30 1ciiA1 TYR 497 HA 0.00 -0.00 0.32 -0.75 4.56 4.13 1ciiA1 TYR 497 HB2 -0.23 0.07 0.09 -0.04 3.06 2.95 1ciiA1 TYR 497 HB3 -0.40 0.02 0.08 -0.04 2.98 2.65 1ciiA1 TYR 497 HD2 -0.43 0.01 -0.13 -0.04 7.15 6.56 1ciiA1 TYR 497 HE2 -0.22 0.00 -0.15 -0.04 6.85 6.44 1ciiA1 GLU 498 H -0.02 0.79 -0.08 -0.55 8.60 8.74 1ciiA1 GLU 498 HA -0.07 -0.02 0.27 -0.75 4.29 3.72 1ciiA1 GLU 498 HB2 -0.03 0.14 0.05 -0.04 2.09 2.21 1ciiA1 GLU 498 HB3 -0.03 -0.04 -0.06 -0.04 1.99 1.82 1ciiA1 GLU 498 HG2 0.00 0.01 0.00 -0.04 2.34 2.32 1ciiA1 GLU 498 HG3 -0.01 -0.06 -0.03 -0.04 2.34 2.20 1ciiA1 LYS 499 H -0.05 0.41 -0.45 -0.55 8.42 7.78 1ciiA1 LYS 499 HA -0.14 0.02 0.53 -0.75 4.32 3.97 1ciiA1 LYS 499 HB2 -0.13 0.19 0.21 -0.04 1.87 2.10 1ciiA1 LYS 499 HB3 -0.34 -0.07 0.03 -0.04 1.79 1.37 1ciiA1 LYS 499 HG2 -0.10 -0.07 0.04 -0.04 1.46 1.29 1ciiA1 LYS 499 HG3 -0.06 0.18 0.09 -0.04 1.46 1.63 1ciiA1 LYS 499 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 1ciiA1 LYS 499 HD3 -0.09 -0.05 0.01 -0.04 1.68 1.50 1ciiA1 LYS 499 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1ciiA1 LYS 499 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.93 1ciiA1 TYR 500 H 0.01 0.47 -0.03 -0.55 8.29 8.19 1ciiA1 TYR 500 HA -0.09 0.06 0.37 -0.75 4.56 4.14 1ciiA1 TYR 500 HB2 -0.19 0.11 0.09 -0.04 3.06 3.03 1ciiA1 TYR 500 HB3 -0.10 -0.10 0.13 -0.04 2.98 2.87 1ciiA1 TYR 500 HD2 -0.03 0.20 0.00 -0.04 7.15 7.28 1ciiA1 TYR 500 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.75 1ciiA1 ARG 501 H -0.16 0.25 -1.16 -0.55 8.46 6.84 1ciiA1 ARG 501 HA -0.26 0.02 0.27 -0.75 4.34 3.62 1ciiA1 ARG 501 HB2 -0.10 0.29 0.17 -0.04 1.90 2.22 1ciiA1 ARG 501 HB3 -0.06 -0.18 0.17 -0.04 1.80 1.69 1ciiA1 ARG 501 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 1ciiA1 ARG 501 HG3 0.02 -0.07 -0.13 -0.04 1.67 1.46 1ciiA1 ARG 501 HD2 -0.12 -0.00 -0.08 -0.04 3.22 2.98 1ciiA1 ARG 501 HD3 0.04 -0.02 -0.08 -0.04 3.22 3.12 1ciiA1 ALA 502 H -0.07 0.26 -0.04 -0.55 8.40 8.01 1ciiA1 ALA 502 HA -0.02 0.03 0.40 -0.75 4.34 3.99 1ciiA1 ALA 502 HB3 -0.04 0.02 0.15 -0.04 1.41 1.50 1ciiA1 ASP 503 H -0.03 0.59 -0.06 -0.55 8.40 8.35 1ciiA1 ASP 503 HA -0.08 0.07 0.62 -0.75 4.63 4.49 1ciiA1 ASP 503 HB2 -0.00 0.08 -0.16 -0.04 2.71 2.59 1ciiA1 ASP 503 HB3 0.01 0.04 0.06 -0.04 2.70 2.77 1ciiA1 ILE 504 H 0.02 0.78 0.25 -0.55 8.25 8.75 1ciiA1 ILE 504 HA 0.25 0.02 0.30 -0.75 4.18 3.99 1ciiA1 ILE 504 HB -0.05 0.16 0.12 -0.04 1.89 2.08 1ciiA1 ILE 504 HG12 0.12 0.05 0.15 -0.04 1.49 1.77 1ciiA1 ILE 504 HG13 0.05 -0.04 0.00 -0.04 1.21 1.19 1ciiA1 ILE 504 HG23 0.36 -0.02 -0.00 -0.04 0.93 1.22 1ciiA1 ILE 504 HD13 0.31 -0.02 -0.02 -0.04 0.88 1.11 1ciiA1 ASN 505 H 0.03 -0.10 -0.40 -0.55 8.53 7.50 1ciiA1 ASN 505 HA 0.16 0.20 0.88 -0.75 4.76 5.25 1ciiA1 ASN 505 HB2 0.06 0.00 -0.04 -0.04 2.88 2.86 1ciiA1 ASN 505 HB3 0.09 -0.02 -0.01 -0.04 2.79 2.81 1ciiA1 ASN 505 HD21 0.36 -0.00 -0.09 -0.04 7.03 7.26 1ciiA1 ASN 505 HD22 0.12 -0.04 -0.11 -0.04 7.74 7.67 1ciiA1 LYS 506 H -0.03 -0.11 -0.23 -0.55 8.42 7.50 1ciiA1 LYS 506 HA -0.03 0.03 0.32 -0.75 4.32 3.89 1ciiA1 LYS 506 HB2 -0.05 -0.01 -0.10 -0.04 1.87 1.66 1ciiA1 LYS 506 HB3 -0.09 -0.01 0.08 -0.04 1.79 1.74 1ciiA1 LYS 506 HG2 -0.11 0.10 -0.15 -0.04 1.46 1.25 1ciiA1 LYS 506 HG3 -0.07 -0.04 -0.03 -0.04 1.46 1.28 1ciiA1 LYS 506 HD2 -0.07 0.07 0.05 -0.04 1.69 1.70 1ciiA1 LYS 506 HD3 -0.12 -0.02 0.11 -0.04 1.68 1.62 1ciiA1 LYS 506 HE2 -0.11 0.00 0.01 -0.04 2.99 2.85 1ciiA1 LYS 506 HE3 -0.07 -0.03 0.01 -0.04 2.99 2.85 1ciiA1 LYS 507 H -0.21 0.29 0.05 -0.55 8.42 7.99 1ciiA1 LYS 507 HA -0.26 -0.01 0.26 -0.75 4.32 3.55 1ciiA1 LYS 507 HB2 -0.82 -0.10 0.04 -0.04 1.87 0.94 1ciiA1 LYS 507 HB3 -0.81 -0.05 0.06 -0.04 1.79 0.95 1ciiA1 LYS 507 HG2 -0.50 0.35 0.02 -0.04 1.46 1.29 1ciiA1 LYS 507 HG3 -1.28 0.05 0.01 -0.04 1.46 0.21 1ciiA1 LYS 507 HD2 -0.44 0.06 0.05 -0.04 1.69 1.32 1ciiA1 LYS 507 HD3 -0.29 -0.13 0.12 -0.04 1.68 1.34 1ciiA1 LYS 507 HE2 -0.18 -0.06 0.06 -0.04 2.99 2.76 1ciiA1 LYS 507 HE3 -0.21 -0.13 0.06 -0.04 2.99 2.68 1ciiA1 ILE 508 H -0.16 0.20 -0.11 -0.55 8.25 7.64 1ciiA1 ILE 508 HA -0.01 0.20 0.94 -0.75 4.18 4.55 1ciiA1 ILE 508 HB 0.15 -0.04 0.17 -0.04 1.89 2.12 1ciiA1 ILE 508 HG12 -0.11 -0.07 -0.43 -0.04 1.49 0.83 1ciiA1 ILE 508 HG13 0.02 -0.05 -0.04 -0.04 1.21 1.09 1ciiA1 ILE 508 HG23 0.06 -0.04 -0.02 -0.04 0.93 0.89 1ciiA1 ILE 508 HD13 -0.03 0.08 0.03 -0.04 0.88 0.92 1ciiA1 ASN 509 H 0.04 0.31 -0.06 -0.55 8.53 8.27 1ciiA1 ASN 509 HA 0.12 -0.04 0.58 -0.75 4.76 4.67 1ciiA1 ASN 509 HB2 0.08 0.36 0.16 -0.04 2.88 3.44 1ciiA1 ASN 509 HB3 0.11 -0.07 0.17 -0.04 2.79 2.96 1ciiA1 ASN 509 HD21 0.31 0.08 0.07 -0.04 7.03 7.45 1ciiA1 ASN 509 HD22 0.19 -0.11 0.06 -0.04 7.74 7.83 1ciiA1 ALA 510 H 0.06 -0.03 -0.00 -0.55 8.40 7.88 1ciiA1 ALA 510 HA 0.03 0.36 1.00 -0.75 4.34 4.98 1ciiA1 ALA 510 HB3 0.02 -0.00 0.14 -0.04 1.41 1.53 1ciiA1 LYS 511 H 0.03 0.13 0.21 -0.55 8.42 8.23 1ciiA1 LYS 511 HA 0.02 0.19 0.60 -0.75 4.32 4.38 1ciiA1 LYS 511 HB2 0.03 -0.00 0.09 -0.04 1.87 1.94 1ciiA1 LYS 511 HB3 0.02 0.07 0.07 -0.04 1.79 1.91 1ciiA1 LYS 511 HG2 0.02 0.08 0.04 -0.04 1.46 1.55 1ciiA1 LYS 511 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 1ciiA1 LYS 511 HD2 0.02 -0.09 0.12 -0.04 1.69 1.70 1ciiA1 LYS 511 HD3 0.02 0.04 0.05 -0.04 1.68 1.75 1ciiA1 LYS 511 HE2 0.01 0.03 0.03 -0.04 2.99 3.02 1ciiA1 LYS 511 HE3 0.01 0.01 0.04 -0.04 2.99 3.02 1ciiA1 ASP 512 H 0.04 -0.03 0.07 -0.55 8.40 7.93 1ciiA1 ASP 512 HA 0.04 0.08 0.31 -0.75 4.63 4.30 1ciiA1 ASP 512 HB2 0.08 -0.08 0.02 -0.04 2.71 2.69 1ciiA1 ASP 512 HB3 0.08 0.12 0.00 -0.04 2.70 2.85 1ciiA1 ARG 513 H 0.06 0.07 -0.66 -0.55 8.46 7.37 1ciiA1 ARG 513 HA 0.07 0.08 0.38 -0.75 4.34 4.11 1ciiA1 ARG 513 HB2 0.08 0.05 0.03 -0.04 1.90 2.02 1ciiA1 ARG 513 HB3 0.05 0.09 -0.04 -0.04 1.80 1.86 1ciiA1 ARG 513 HG2 0.02 -0.08 -0.11 -0.04 1.67 1.45 1ciiA1 ARG 513 HG3 0.03 -0.01 -0.13 -0.04 1.67 1.52 1ciiA1 ARG 513 HD2 0.05 -0.04 0.04 -0.04 3.22 3.22 1ciiA1 ARG 513 HD3 0.01 0.09 0.10 -0.04 3.22 3.38 1ciiA1 ALA 514 H 0.02 0.24 -0.05 -0.55 8.40 8.07 1ciiA1 ALA 514 HA 0.01 0.02 0.31 -0.75 4.34 3.93 1ciiA1 ALA 514 HB3 0.01 0.01 0.12 -0.04 1.41 1.52 1ciiA1 ALA 515 H 0.02 0.38 -0.52 -0.55 8.40 7.74 1ciiA1 ALA 515 HA 0.01 0.03 0.51 -0.75 4.34 4.14 1ciiA1 ALA 515 HB3 0.02 0.02 0.03 -0.04 1.41 1.43 1ciiA1 ILE 516 H 0.03 0.79 0.14 -0.55 8.25 8.66 1ciiA1 ILE 516 HA 0.01 -0.09 0.37 -0.75 4.18 3.72 1ciiA1 ILE 516 HB 0.04 0.18 0.22 -0.04 1.89 2.30 1ciiA1 ILE 516 HG12 0.01 -0.12 0.06 -0.04 1.49 1.39 1ciiA1 ILE 516 HG13 0.03 0.18 0.11 -0.04 1.21 1.49 1ciiA1 ILE 516 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 1ciiA1 ILE 516 HD13 0.04 -0.03 -0.15 -0.04 0.88 0.70 1ciiA1 ALA 517 H 0.01 0.57 -0.30 -0.55 8.40 8.14 1ciiA1 ALA 517 HA 0.00 0.05 0.43 -0.75 4.34 4.08 1ciiA1 ALA 517 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.34 1ciiA1 ALA 518 H 0.00 0.50 0.04 -0.55 8.40 8.39 1ciiA1 ALA 518 HA 0.00 -0.05 0.32 -0.75 4.34 3.86 1ciiA1 ALA 518 HB3 0.01 0.01 0.16 -0.04 1.41 1.54 1ciiA1 ALA 519 H 0.01 0.67 -0.35 -0.55 8.40 8.19 1ciiA1 ALA 519 HA 0.01 -0.03 0.29 -0.75 4.34 3.85 1ciiA1 ALA 519 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 1ciiA1 LEU 520 H -0.01 0.54 -0.07 -0.55 8.37 8.29 1ciiA1 LEU 520 HA -0.04 -0.05 0.33 -0.75 4.35 3.84 1ciiA1 LEU 520 HB2 -0.03 0.27 0.29 -0.04 1.64 2.13 1ciiA1 LEU 520 HB3 -0.03 -0.06 -0.03 -0.04 1.64 1.48 1ciiA1 LEU 520 HG -0.22 -0.08 -0.05 -0.04 1.64 1.26 1ciiA1 LEU 520 HD13 -0.15 0.00 -0.05 -0.04 0.93 0.68 1ciiA1 LEU 520 HD23 -0.22 -0.02 -0.23 -0.04 0.89 0.38 1ciiA1 GLU 521 H -0.00 0.55 -0.14 -0.55 8.60 8.46 1ciiA1 GLU 521 HA 0.01 -0.05 0.33 -0.75 4.29 3.83 1ciiA1 GLU 521 HB2 0.01 0.22 0.18 -0.04 2.09 2.46 1ciiA1 GLU 521 HB3 0.01 -0.08 0.02 -0.04 1.99 1.90 1ciiA1 GLU 521 HG2 0.00 -0.07 0.03 -0.04 2.34 2.26 1ciiA1 GLU 521 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30 1ciiA1 SER 522 H 0.01 0.53 -0.08 -0.55 8.46 8.37 1ciiA1 SER 522 HA 0.01 -0.05 0.23 -0.75 4.49 3.93 1ciiA1 SER 522 HB2 0.01 0.14 0.12 -0.04 3.95 4.18 1ciiA1 SER 522 HB3 0.01 -0.10 0.19 -0.04 3.93 4.00 1ciiA1 VAL 523 H 0.02 0.55 -0.54 -0.55 8.24 7.72 1ciiA1 VAL 523 HA 0.03 0.13 0.71 -0.75 4.13 4.24 1ciiA1 VAL 523 HB 0.04 -0.16 -0.05 -0.04 2.12 1.90 1ciiA1 VAL 523 HG13 0.02 0.09 -0.00 -0.04 0.97 1.04 1ciiA1 VAL 523 HG23 0.04 0.03 0.08 -0.04 0.95 1.06 1ciiA1 LYS 524 H 0.03 0.26 0.15 -0.55 8.42 8.30 1ciiA1 LYS 524 HA 0.02 0.14 0.77 -0.75 4.32 4.50 1ciiA1 LYS 524 HB2 0.02 -0.07 0.28 -0.04 1.87 2.05 1ciiA1 LYS 524 HB3 0.02 -0.05 0.13 -0.04 1.79 1.84 1ciiA1 LYS 524 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 1ciiA1 LYS 524 HG3 0.02 0.17 -0.06 -0.04 1.46 1.55 1ciiA1 LYS 524 HD2 0.02 -0.00 0.11 -0.04 1.69 1.78 1ciiA1 LYS 524 HD3 0.01 -0.05 0.06 -0.04 1.68 1.66 1ciiA1 LYS 524 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 1ciiA1 LYS 524 HE3 0.02 0.17 0.09 -0.04 2.99 3.23 1ciiA1 LEU 525 H 0.03 0.35 0.02 -0.55 8.37 8.22 1ciiA1 LEU 525 HA 0.02 0.08 0.27 -0.75 4.35 3.97 1ciiA1 LEU 525 HB2 0.04 0.09 0.05 -0.04 1.64 1.78 1ciiA1 LEU 525 HB3 0.02 -0.05 0.09 -0.04 1.64 1.67 1ciiA1 LEU 525 HG 0.01 0.03 -0.30 -0.04 1.64 1.33 1ciiA1 LEU 525 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 1ciiA1 LEU 525 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1ciiA1 SER 526 H 0.02 0.10 -0.21 -0.55 8.46 7.82 1ciiA1 SER 526 HA 0.01 0.04 0.31 -0.75 4.49 4.10 1ciiA1 SER 526 HB2 0.01 0.07 -0.02 -0.04 3.95 3.97 1ciiA1 SER 526 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 1ciiA1 ASP 527 H 0.01 0.16 -0.28 -0.55 8.40 7.75 1ciiA1 ASP 527 HA 0.00 0.06 0.49 -0.75 4.63 4.42 1ciiA1 ASP 527 HB2 0.02 0.09 0.20 -0.04 2.71 2.98 1ciiA1 ASP 527 HB3 0.01 0.04 0.06 -0.04 2.70 2.76 1ciiA1 ILE 528 H 0.02 0.44 0.01 -0.55 8.25 8.16 1ciiA1 ILE 528 HA 0.03 0.12 0.46 -0.75 4.18 4.04 1ciiA1 ILE 528 HB 0.06 0.00 -0.03 -0.04 1.89 1.87 1ciiA1 ILE 528 HG12 0.02 -0.01 -0.05 -0.04 1.49 1.40 1ciiA1 ILE 528 HG13 -0.00 -0.01 -0.55 -0.04 1.21 0.61 1ciiA1 ILE 528 HG23 0.04 0.05 -0.05 -0.04 0.93 0.92 1ciiA1 ILE 528 HD13 0.02 -0.02 -0.18 -0.04 0.88 0.66 1ciiA1 SER 529 H 0.00 0.56 -0.31 -0.55 8.46 8.17 1ciiA1 SER 529 HA -0.03 -0.05 0.34 -0.75 4.49 4.00 1ciiA1 SER 529 HB2 -0.00 -0.02 0.00 -0.04 3.95 3.89 1ciiA1 SER 529 HB3 -0.00 0.15 0.11 -0.04 3.93 4.15 1ciiA1 SER 530 H -0.01 0.30 -0.16 -0.55 8.46 8.04 1ciiA1 SER 530 HA -0.02 0.01 0.31 -0.75 4.49 4.04 1ciiA1 SER 530 HB2 -0.06 0.08 0.07 -0.04 3.95 3.99 1ciiA1 SER 530 HB3 -0.07 0.00 0.03 -0.04 3.93 3.84 1ciiA1 ASN 531 H -0.00 0.25 -0.22 -0.55 8.53 8.01 1ciiA1 ASN 531 HA -0.09 0.02 0.39 -0.75 4.76 4.32 1ciiA1 ASN 531 HB2 0.15 0.15 0.13 -0.04 2.88 3.27 1ciiA1 ASN 531 HB3 0.37 -0.00 -0.02 -0.04 2.79 3.10 1ciiA1 ASN 531 HD21 -0.05 0.03 0.01 -0.04 7.03 6.98 1ciiA1 ASN 531 HD22 -0.11 -0.04 0.02 -0.04 7.74 7.57 1ciiA1 LEU 532 H 0.06 0.48 -0.15 -0.55 8.37 8.20 1ciiA1 LEU 532 HA 0.15 0.05 0.35 -0.75 4.35 4.14 1ciiA1 LEU 532 HB2 -0.12 -0.01 0.08 -0.04 1.64 1.55 1ciiA1 LEU 532 HB3 -0.07 0.26 0.19 -0.04 1.64 1.98 1ciiA1 LEU 532 HG -0.16 -0.00 -0.24 -0.04 1.64 1.20 1ciiA1 LEU 532 HD13 -0.38 -0.02 -0.10 -0.04 0.93 0.39 1ciiA1 LEU 532 HD23 -1.08 -0.03 -0.04 -0.04 0.89 -0.30 1ciiA1 ASN 533 H 0.04 0.42 -0.19 -0.55 8.53 8.25 1ciiA1 ASN 533 HA 0.13 -0.03 0.32 -0.75 4.76 4.42 1ciiA1 ASN 533 HB2 0.02 0.15 0.16 -0.04 2.88 3.17 1ciiA1 ASN 533 HB3 0.03 -0.02 -0.00 -0.04 2.79 2.76 1ciiA1 ASN 533 HD21 0.03 -0.06 -0.08 -0.04 7.03 6.88 1ciiA1 ASN 533 HD22 0.01 -0.01 -0.13 -0.04 7.74 7.57 1ciiA1 ARG 534 H 0.02 0.48 -0.13 -0.55 8.46 8.28 1ciiA1 ARG 534 HA 0.03 0.03 0.47 -0.75 4.34 4.12 1ciiA1 ARG 534 HB2 -0.05 0.08 0.18 -0.04 1.90 2.08 1ciiA1 ARG 534 HB3 0.04 -0.05 0.07 -0.04 1.80 1.81 1ciiA1 ARG 534 HG2 -0.10 -0.03 0.01 -0.04 1.67 1.50 1ciiA1 ARG 534 HG3 -0.17 0.19 0.01 -0.04 1.67 1.67 1ciiA1 ARG 534 HD2 -0.90 -0.00 -0.02 -0.04 3.22 2.25 1ciiA1 ARG 534 HD3 -0.34 -0.01 -0.02 -0.04 3.22 2.81 1ciiA1 PHE 535 H 0.18 0.75 0.01 -0.55 8.34 8.73 1ciiA1 PHE 535 HA 0.10 -0.00 0.33 -0.75 4.62 4.29 1ciiA1 PHE 535 HB2 0.06 0.09 0.17 -0.04 3.15 3.43 1ciiA1 PHE 535 HB3 0.04 -0.06 0.02 -0.04 3.06 3.02 1ciiA1 PHE 535 HD2 -0.02 -0.01 -0.14 -0.04 7.28 7.07 1ciiA1 PHE 535 HE2 -0.45 -0.00 -0.15 -0.04 7.38 6.74 1ciiA1 PHE 535 HZ -1.13 0.01 -0.09 -0.04 7.32 6.07 1ciiA1 SER 536 H 0.27 0.67 -0.03 -0.55 8.46 8.82 1ciiA1 SER 536 HA 0.24 -0.11 0.24 -0.75 4.49 4.11 1ciiA1 SER 536 HB2 0.22 0.08 0.15 -0.04 3.95 4.36 1ciiA1 SER 536 HB3 0.28 0.36 0.13 -0.04 3.93 4.66 1ciiA1 ARG 537 H 0.14 0.35 -0.38 -0.55 8.46 8.02 1ciiA1 ARG 537 HA 0.08 -0.03 0.27 -0.75 4.34 3.90 1ciiA1 ARG 537 HB2 0.07 0.02 0.14 -0.04 1.90 2.09 1ciiA1 ARG 537 HB3 0.09 0.15 0.23 -0.04 1.80 2.23 1ciiA1 ARG 537 HG2 0.05 -0.00 -0.01 -0.04 1.67 1.67 1ciiA1 ARG 537 HG3 0.07 0.00 -0.09 -0.04 1.67 1.61 1ciiA1 ARG 537 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 1ciiA1 ARG 537 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 1ciiA1 GLY 538 H 0.15 0.57 0.09 -0.55 8.43 8.70 1ciiA1 GLY 538 HA2 0.14 -0.04 0.25 -0.51 4.01 3.84 1ciiA1 GLY 538 HA3 0.17 -0.06 0.26 -0.51 4.01 3.88 1ciiA1 LEU 539 H 0.16 0.48 -0.53 -0.55 8.37 7.93 1ciiA1 LEU 539 HA 0.12 0.25 0.93 -0.75 4.35 4.90 1ciiA1 LEU 539 HB2 0.09 -0.04 -0.11 -0.04 1.64 1.54 1ciiA1 LEU 539 HB3 0.04 -0.07 0.05 -0.04 1.64 1.61 1ciiA1 LEU 539 HG 0.21 -0.01 -0.22 -0.04 1.64 1.59 1ciiA1 LEU 539 HD13 -0.15 -0.05 -0.16 -0.04 0.93 0.53 1ciiA1 LEU 539 HD23 0.16 0.03 -0.07 -0.04 0.89 0.97 1ciiA1 GLY 540 H 0.11 0.52 0.08 -0.55 8.43 8.59 1ciiA1 GLY 540 HA2 0.07 0.02 0.28 -0.51 4.01 3.87 1ciiA1 GLY 540 HA3 0.08 0.16 0.88 -0.51 4.01 4.62 1ciiA1 TYR 541 H 0.17 0.53 0.05 -0.55 8.29 8.49 1ciiA1 TYR 541 HA -0.02 0.19 0.96 -0.75 4.56 4.94 1ciiA1 TYR 541 HB2 -0.03 -0.06 -0.26 -0.04 3.06 2.67 1ciiA1 TYR 541 HB3 0.02 0.04 -0.08 -0.04 2.98 2.92 1ciiA1 TYR 541 HD2 -0.06 0.10 -0.16 -0.04 7.15 7.00 1ciiA1 TYR 541 HE2 -0.64 -0.05 -0.13 -0.04 6.85 6.00 1ciiA1 ALA 542 H -0.61 0.23 -0.08 -0.55 8.40 7.39 1ciiA1 ALA 542 HA -0.37 0.10 0.73 -0.75 4.34 4.05 1ciiA1 ALA 542 HB3 -0.14 0.04 -0.07 -0.04 1.41 1.20 1ciiA1 GLY 543 H -0.80 0.13 -0.14 -0.55 8.43 7.07 1ciiA1 GLY 543 HA2 -0.26 0.21 0.55 -0.51 4.01 4.00 1ciiA1 GLY 543 HA3 -0.41 -0.13 0.44 -0.51 4.01 3.40 1ciiA1 LYS 544 H -0.04 0.01 0.17 -0.55 8.42 7.99 1ciiA1 LYS 544 HA -0.06 0.07 0.73 -0.75 4.32 4.31 1ciiA1 LYS 544 HB2 -0.04 0.14 -0.21 -0.04 1.87 1.72 1ciiA1 LYS 544 HB3 -0.03 -0.06 0.03 -0.04 1.79 1.68 1ciiA1 LYS 544 HG2 0.03 0.46 -0.19 -0.04 1.46 1.72 1ciiA1 LYS 544 HG3 0.04 -0.05 0.11 -0.04 1.46 1.52 1ciiA1 LYS 544 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1ciiA1 LYS 544 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.56 1ciiA1 LYS 544 HE2 0.04 0.11 0.06 -0.04 2.99 3.15 1ciiA1 LYS 544 HE3 0.04 -0.04 0.03 -0.04 2.99 2.98 1ciiA1 PHE 545 H 0.16 0.12 0.16 -0.55 8.34 8.23 1ciiA1 PHE 545 HA -0.03 0.27 0.72 -0.75 4.62 4.82 1ciiA1 PHE 545 HB2 -0.01 0.02 0.05 -0.04 3.15 3.16 1ciiA1 PHE 545 HB3 -0.08 -0.10 0.10 -0.04 3.06 2.94 1ciiA1 PHE 545 HD2 -0.08 0.01 -0.05 -0.04 7.28 7.12 1ciiA1 PHE 545 HE2 -0.07 0.06 -0.16 -0.04 7.38 7.17 1ciiA1 PHE 545 HZ 0.05 0.09 -0.06 -0.04 7.32 7.35 1ciiA1 THR 546 H 0.10 -0.01 0.32 -0.55 8.28 8.13 1ciiA1 THR 546 HA 0.07 0.19 0.84 -0.75 4.39 4.74 1ciiA1 THR 546 HB 0.03 0.00 -0.02 -0.04 4.32 4.30 1ciiA1 THR 546 HG23 0.04 -0.01 -0.10 -0.04 1.22 1.10 1ciiA1 SER 547 H 0.06 0.14 0.22 -0.55 8.46 8.33 1ciiA1 SER 547 HA 0.07 0.28 1.04 -0.75 4.49 5.12 1ciiA1 SER 547 HB2 0.11 0.11 0.22 -0.04 3.95 4.34 1ciiA1 SER 547 HB3 0.09 -0.08 0.24 -0.04 3.93 4.14 1ciiA1 LEU 548 H 0.06 0.20 -0.18 -0.55 8.37 7.90 1ciiA1 LEU 548 HA 0.10 0.05 0.29 -0.75 4.35 4.03 1ciiA1 LEU 548 HB2 0.00 0.02 0.01 -0.04 1.64 1.64 1ciiA1 LEU 548 HB3 -0.00 0.07 -0.09 -0.04 1.64 1.58 1ciiA1 LEU 548 HG -0.05 -0.07 0.00 -0.04 1.64 1.48 1ciiA1 LEU 548 HD13 -0.38 0.03 -0.05 -0.04 0.93 0.49 1ciiA1 LEU 548 HD23 -0.31 0.00 -0.04 -0.04 0.89 0.50 1ciiA1 ALA 549 H 0.07 0.12 -0.23 -0.55 8.40 7.81 1ciiA1 ALA 549 HA 0.08 0.09 0.39 -0.75 4.34 4.15 1ciiA1 ALA 549 HB3 0.06 0.02 0.07 -0.04 1.41 1.51 1ciiA1 ASP 550 H 0.11 0.11 -0.24 -0.55 8.40 7.83 1ciiA1 ASP 550 HA 0.09 0.06 0.34 -0.75 4.63 4.36 1ciiA1 ASP 550 HB2 0.14 0.12 0.20 -0.04 2.71 3.13 1ciiA1 ASP 550 HB3 0.09 -0.01 0.00 -0.04 2.70 2.75 1ciiA1 TRP 551 H 0.30 0.56 0.02 -0.55 7.97 8.31 1ciiA1 TRP 551 HA 0.05 0.01 0.26 -0.75 4.62 4.18 1ciiA1 TRP 551 HB2 0.05 0.01 -0.03 -0.04 3.23 3.23 1ciiA1 TRP 551 HB3 0.07 0.00 0.09 -0.04 3.23 3.35 1ciiA1 TRP 551 HD1 0.01 0.01 -0.22 -0.04 7.22 6.97 1ciiA1 TRP 551 HE1 -0.08 0.02 -0.08 -0.04 10.20 10.03 1ciiA1 TRP 551 HE3 0.12 0.02 -0.12 -0.04 7.59 7.56 1ciiA1 TRP 551 HZ2 0.01 0.03 -0.11 -0.04 7.44 7.33 1ciiA1 TRP 551 HZ3 0.04 0.02 -0.13 -0.04 7.13 7.02 1ciiA1 TRP 551 HH2 0.27 0.00 -0.12 -0.04 7.19 7.31 1ciiA1 ILE 552 H 0.45 0.43 -0.22 -0.55 8.25 8.35 1ciiA1 ILE 552 HA 0.18 -0.03 0.20 -0.75 4.18 3.78 1ciiA1 ILE 552 HB 0.16 0.15 0.13 -0.04 1.89 2.29 1ciiA1 ILE 552 HG12 0.30 -0.03 -0.01 -0.04 1.49 1.71 1ciiA1 ILE 552 HG13 0.48 -0.06 0.07 -0.04 1.21 1.65 1ciiA1 ILE 552 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.81 1ciiA1 ILE 552 HD13 0.12 -0.01 -0.07 -0.04 0.88 0.87 1ciiA1 THR 553 H 0.11 0.39 -0.12 -0.55 8.28 8.11 1ciiA1 THR 553 HA 0.03 -0.02 0.38 -0.75 4.39 4.03 1ciiA1 THR 553 HB 0.05 0.07 0.27 -0.04 4.32 4.67 1ciiA1 THR 553 HG23 0.02 -0.04 -0.02 -0.04 1.22 1.14 1ciiA1 GLU 554 H 0.02 0.62 -0.07 -0.55 8.60 8.63 1ciiA1 GLU 554 HA -0.04 -0.08 0.25 -0.75 4.29 3.66 1ciiA1 GLU 554 HB2 -0.13 0.17 0.08 -0.04 2.09 2.16 1ciiA1 GLU 554 HB3 -0.09 -0.15 -0.09 -0.04 1.99 1.62 1ciiA1 GLU 554 HG2 0.03 0.09 -0.18 -0.04 2.34 2.25 1ciiA1 GLU 554 HG3 0.02 -0.02 -0.14 -0.04 2.34 2.15 1ciiA1 PHE 555 H -0.08 0.81 -0.15 -0.55 8.34 8.36 1ciiA1 PHE 555 HA -0.25 -0.10 0.23 -0.75 4.62 3.75 1ciiA1 PHE 555 HB2 -0.53 0.02 -0.02 -0.04 3.15 2.58 1ciiA1 PHE 555 HB3 -0.21 0.10 -0.00 -0.04 3.06 2.91 1ciiA1 PHE 555 HD2 -1.14 -0.02 -0.10 -0.04 7.28 5.98 1ciiA1 PHE 555 HE2 -0.18 -0.00 -0.11 -0.04 7.38 7.05 1ciiA1 PHE 555 HZ -0.11 -0.01 -0.07 -0.04 7.32 7.08 1ciiA1 GLY 556 H 0.04 0.64 -0.23 -0.55 8.43 8.33 1ciiA1 GLY 556 HA2 0.01 0.00 0.40 -0.51 4.01 3.92 1ciiA1 GLY 556 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1ciiA1 LYS 557 H -0.04 0.44 0.10 -0.55 8.42 8.36 1ciiA1 LYS 557 HA -0.07 -0.05 0.36 -0.75 4.32 3.81 1ciiA1 LYS 557 HB2 -0.04 -0.02 0.12 -0.04 1.87 1.89 1ciiA1 LYS 557 HB3 -0.07 0.11 0.16 -0.04 1.79 1.95 1ciiA1 LYS 557 HG2 -0.11 0.02 -0.20 -0.04 1.46 1.13 1ciiA1 LYS 557 HG3 -0.07 -0.06 0.07 -0.04 1.46 1.37 1ciiA1 LYS 557 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.62 1ciiA1 LYS 557 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 1ciiA1 LYS 557 HE2 -0.06 -0.04 -0.03 -0.04 2.99 2.83 1ciiA1 LYS 557 HE3 -0.05 -0.00 0.00 -0.04 2.99 2.90 1ciiA1 ALA 558 H -0.14 0.69 -0.54 -0.55 8.40 7.85 1ciiA1 ALA 558 HA -0.42 -0.13 0.33 -0.75 4.34 3.37 1ciiA1 ALA 558 HB3 -0.41 0.05 0.02 -0.04 1.41 1.03 1ciiA1 VAL 559 H -0.15 0.59 0.00 -0.55 8.24 8.13 1ciiA1 VAL 559 HA -0.30 0.03 0.46 -0.75 4.13 3.57 1ciiA1 VAL 559 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 1ciiA1 VAL 559 HG13 0.06 -0.04 -0.02 -0.04 0.97 0.93 1ciiA1 VAL 559 HG23 0.19 0.05 -0.03 -0.04 0.95 1.11 1ciiA1 ARG 560 H -0.14 0.34 -0.38 -0.55 8.46 7.73 1ciiA1 ARG 560 HA -0.06 0.02 0.58 -0.75 4.34 4.13 1ciiA1 ARG 560 HB2 -0.08 0.04 0.20 -0.04 1.90 2.03 1ciiA1 ARG 560 HB3 -0.06 -0.07 0.04 -0.04 1.80 1.67 1ciiA1 ARG 560 HG2 -0.03 -0.03 -0.02 -0.04 1.67 1.55 1ciiA1 ARG 560 HG3 -0.04 0.00 -0.10 -0.04 1.67 1.50 1ciiA1 ARG 560 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.11 1ciiA1 ARG 560 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1ciiA1 THR 561 H -0.13 0.40 0.22 -0.55 8.28 8.21 1ciiA1 THR 561 HA -0.10 0.02 0.50 -0.75 4.39 4.06 1ciiA1 THR 561 HB -0.11 -0.06 0.02 -0.04 4.32 4.13 1ciiA1 THR 561 HG23 -0.06 -0.01 0.05 -0.04 1.22 1.15 1ciiA1 GLU 562 H -0.13 0.11 0.10 -0.55 8.60 8.14 1ciiA1 GLU 562 HA -0.63 0.39 0.41 -0.75 4.29 3.70 1ciiA1 GLU 562 HB2 -0.04 -0.07 0.14 -0.04 2.09 2.08 1ciiA1 GLU 562 HB3 0.02 -0.04 0.18 -0.04 1.99 2.11 1ciiA1 GLU 562 HG2 -0.12 0.17 -0.08 -0.04 2.34 2.26 1ciiA1 GLU 562 HG3 -0.00 0.02 0.02 -0.04 2.34 2.33 1ciiA1 ASN 563 H -0.32 0.46 -0.64 -0.55 8.53 7.48 1ciiA1 ASN 563 HA -0.06 0.07 0.32 -0.75 4.76 4.34 1ciiA1 ASN 563 HB2 -0.12 0.04 -0.01 -0.04 2.88 2.75 1ciiA1 ASN 563 HB3 -0.13 -0.07 0.04 -0.04 2.79 2.59 1ciiA1 ASN 563 HD21 -0.02 -0.00 -0.02 -0.04 7.03 6.95 1ciiA1 ASN 563 HD22 -0.05 0.04 -0.03 -0.04 7.74 7.66 1ciiA1 TRP 564 H -0.34 0.20 -0.05 -0.55 7.97 7.24 1ciiA1 TRP 564 HA -0.01 0.01 0.28 -0.75 4.62 4.15 1ciiA1 TRP 564 HB2 -0.13 0.30 0.00 -0.04 3.23 3.36 1ciiA1 TRP 564 HB3 -0.37 -0.07 -0.03 -0.04 3.23 2.72 1ciiA1 TRP 564 HD1 0.09 0.09 -0.20 -0.04 7.22 7.17 1ciiA1 TRP 564 HE1 0.33 0.01 -0.11 -0.04 10.20 10.39 1ciiA1 TRP 564 HE3 -0.02 -0.15 -0.03 -0.04 7.59 7.35 1ciiA1 TRP 564 HZ2 0.20 0.03 -0.10 -0.04 7.44 7.53 1ciiA1 TRP 564 HZ3 -0.35 -0.04 -0.10 -0.04 7.13 6.61 1ciiA1 TRP 564 HH2 0.06 0.00 -0.12 -0.04 7.19 7.10 1ciiA1 ARG 565 H 0.10 0.43 -0.52 -0.55 8.46 7.91 1ciiA1 ARG 565 HA 0.07 0.06 0.33 -0.75 4.34 4.05 1ciiA1 ARG 565 HB2 0.03 0.08 0.09 -0.04 1.90 2.06 1ciiA1 ARG 565 HB3 0.04 0.01 0.09 -0.04 1.80 1.90 1ciiA1 ARG 565 HG2 0.05 -0.04 -0.31 -0.04 1.67 1.34 1ciiA1 ARG 565 HG3 0.04 -0.04 -0.04 -0.04 1.67 1.59 1ciiA1 ARG 565 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 1ciiA1 ARG 565 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 1ciiA1 PRO 566 HA 0.05 0.05 0.31 -0.51 4.44 4.34 1ciiA1 PRO 566 HB2 0.01 0.06 -0.07 -0.04 2.28 2.24 1ciiA1 PRO 566 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 1ciiA1 PRO 566 HG2 -0.01 -0.03 -0.11 -0.04 2.03 1.84 1ciiA1 PRO 566 HG3 -0.02 0.10 -0.03 -0.04 2.03 2.04 1ciiA1 PRO 566 HD2 0.03 0.01 -0.16 -0.04 3.68 3.52 1ciiA1 PRO 566 HD3 0.02 0.16 0.06 -0.04 3.65 3.85 1ciiA1 LEU 567 H 0.05 0.11 -0.52 -0.55 8.37 7.45 1ciiA1 LEU 567 HA -0.15 0.01 0.26 -0.75 4.35 3.71 1ciiA1 LEU 567 HB2 -0.22 -0.00 -0.17 -0.04 1.64 1.21 1ciiA1 LEU 567 HB3 0.09 0.10 -0.01 -0.04 1.64 1.78 1ciiA1 LEU 567 HG -0.66 0.04 -0.38 -0.04 1.64 0.60 1ciiA1 LEU 567 HD13 -1.14 -0.02 -0.07 -0.04 0.93 -0.34 1ciiA1 LEU 567 HD23 -1.31 0.01 -0.10 -0.04 0.89 -0.55 1ciiA1 PHE 568 H 0.40 0.63 -0.10 -0.55 8.34 8.73 1ciiA1 PHE 568 HA -0.02 0.01 0.29 -0.75 4.62 4.14 1ciiA1 PHE 568 HB2 0.01 0.10 0.19 -0.04 3.15 3.41 1ciiA1 PHE 568 HB3 -0.01 -0.09 0.02 -0.04 3.06 2.93 1ciiA1 PHE 568 HD2 -0.02 0.11 0.01 -0.04 7.28 7.34 1ciiA1 PHE 568 HE2 -0.45 0.06 -0.16 -0.04 7.38 6.79 1ciiA1 PHE 568 HZ -0.84 0.03 -0.08 -0.04 7.32 6.40 1ciiA1 VAL 569 H 0.15 0.71 -0.11 -0.55 8.24 8.44 1ciiA1 VAL 569 HA 0.10 -0.04 0.21 -0.75 4.13 3.65 1ciiA1 VAL 569 HB 0.07 0.04 0.08 -0.04 2.12 2.27 1ciiA1 VAL 569 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 1ciiA1 VAL 569 HG23 0.07 0.02 -0.11 -0.04 0.95 0.89 1ciiA1 LYS 570 H 0.09 0.78 -0.15 -0.55 8.42 8.58 1ciiA1 LYS 570 HA 0.11 -0.01 0.29 -0.75 4.32 3.96 1ciiA1 LYS 570 HB2 0.08 0.20 0.14 -0.04 1.87 2.25 1ciiA1 LYS 570 HB3 0.24 0.04 0.04 -0.04 1.79 2.08 1ciiA1 LYS 570 HG2 0.23 -0.11 -0.05 -0.04 1.46 1.49 1ciiA1 LYS 570 HG3 0.20 0.03 0.02 -0.04 1.46 1.66 1ciiA1 LYS 570 HD2 0.08 0.01 0.00 -0.04 1.69 1.75 1ciiA1 LYS 570 HD3 0.07 -0.01 -0.06 -0.04 1.68 1.64 1ciiA1 LYS 570 HE2 0.07 -0.00 -0.02 -0.04 2.99 2.99 1ciiA1 LYS 570 HE3 0.11 -0.10 -0.04 -0.04 2.99 2.93 1ciiA1 THR 571 H 0.19 0.54 -0.25 -0.55 8.28 8.21 1ciiA1 THR 571 HA 0.23 -0.08 0.22 -0.75 4.39 4.00 1ciiA1 THR 571 HB 0.08 0.12 0.02 -0.04 4.32 4.51 1ciiA1 THR 571 HG23 0.10 -0.04 -0.04 -0.04 1.22 1.20 1ciiA1 GLU 572 H 0.08 0.44 -0.26 -0.55 8.60 8.31 1ciiA1 GLU 572 HA 0.02 0.02 0.36 -0.75 4.29 3.94 1ciiA1 GLU 572 HB2 0.05 0.18 0.05 -0.04 2.09 2.34 1ciiA1 GLU 572 HB3 0.03 -0.06 0.08 -0.04 1.99 1.99 1ciiA1 GLU 572 HG2 0.07 0.16 0.11 -0.04 2.34 2.63 1ciiA1 GLU 572 HG3 0.05 -0.15 0.08 -0.04 2.34 2.28 1ciiA1 THR 573 H 0.07 0.51 -0.70 -0.55 8.28 7.61 1ciiA1 THR 573 HA 0.02 0.17 0.97 -0.75 4.39 4.79 1ciiA1 THR 573 HB 0.06 0.01 0.21 -0.04 4.32 4.56 1ciiA1 THR 573 HG23 0.03 -0.03 0.01 -0.04 1.22 1.19 1ciiA1 ILE 574 H -0.03 0.07 -0.02 -0.55 8.25 7.72 1ciiA1 ILE 574 HA 0.02 0.02 0.62 -0.75 4.18 4.08 1ciiA1 ILE 574 HB -0.09 -0.22 0.05 -0.04 1.89 1.59 1ciiA1 ILE 574 HG12 -0.09 0.25 -0.01 -0.04 1.49 1.60 1ciiA1 ILE 574 HG13 -0.15 -0.02 0.02 -0.04 1.21 1.01 1ciiA1 ILE 574 HG23 0.03 0.02 -0.15 -0.04 0.93 0.78 1ciiA1 ILE 574 HD13 -0.81 -0.02 -0.09 -0.04 0.88 -0.08 1ciiA1 ILE 575 H -0.09 0.19 0.14 -0.55 8.25 7.95 1ciiA1 ILE 575 HA -0.21 0.20 0.99 -0.75 4.18 4.40 1ciiA1 ILE 575 HB -0.22 0.07 0.04 -0.04 1.89 1.74 1ciiA1 ILE 575 HG12 -0.06 -0.00 -0.22 -0.04 1.49 1.17 1ciiA1 ILE 575 HG13 -0.15 -0.03 -0.15 -0.04 1.21 0.83 1ciiA1 ILE 575 HG23 -0.70 -0.04 -0.19 -0.04 0.93 -0.04 1ciiA1 ILE 575 HD13 -0.22 0.01 -0.18 -0.04 0.88 0.45 1ciiA1 ALA 576 H -0.09 0.36 0.18 -0.55 8.40 8.31 1ciiA1 ALA 576 HA -0.02 0.13 0.30 -0.75 4.34 4.00 1ciiA1 ALA 576 HB3 0.02 0.01 0.23 -0.04 1.41 1.62 1ciiA1 GLY 577 H 0.14 0.03 0.06 -0.55 8.43 8.11 1ciiA1 GLY 577 HA2 0.01 0.16 0.46 -0.51 4.01 4.14 1ciiA1 GLY 577 HA3 0.05 0.01 0.36 -0.51 4.01 3.93 1ciiA1 ASN 578 H -0.06 0.31 -0.83 -0.55 8.53 7.40 1ciiA1 ASN 578 HA -0.09 0.03 0.26 -0.75 4.76 4.21 1ciiA1 ASN 578 HB2 -0.03 0.11 -0.00 -0.04 2.88 2.91 1ciiA1 ASN 578 HB3 -0.03 0.10 0.23 -0.04 2.79 3.05 1ciiA1 ASN 578 HD21 -0.00 -0.06 0.10 -0.04 7.03 7.03 1ciiA1 ASN 578 HD22 -0.01 -0.00 0.10 -0.04 7.74 7.78 1ciiA1 ALA 579 H -0.13 -0.08 -0.41 -0.55 8.40 7.23 1ciiA1 ALA 579 HA -0.06 0.21 0.55 -0.75 4.34 4.29 1ciiA1 ALA 579 HB3 -0.06 -0.00 -0.08 -0.04 1.41 1.23 1ciiA1 ALA 580 H -0.07 0.63 0.29 -0.55 8.40 8.71 1ciiA1 ALA 580 HA -0.11 0.03 0.28 -0.75 4.34 3.80 1ciiA1 ALA 580 HB3 -0.06 0.06 0.04 -0.04 1.41 1.40 1ciiA1 THR 581 H -0.07 0.24 -0.27 -0.55 8.28 7.64 1ciiA1 THR 581 HA -0.09 0.09 0.08 -0.75 4.39 3.71 1ciiA1 THR 581 HB 0.02 -0.08 -0.17 -0.04 4.32 4.05 1ciiA1 THR 581 HG23 0.03 0.05 -0.18 -0.04 1.22 1.07 1ciiA1 ALA 582 H -0.33 0.22 -0.60 -0.55 8.40 7.14 1ciiA1 ALA 582 HA -0.12 0.09 0.28 -0.75 4.34 3.84 1ciiA1 ALA 582 HB3 -1.28 0.00 -0.05 -0.04 1.41 0.05 1ciiA1 LEU 583 H -0.21 0.38 -0.10 -0.55 8.37 7.89 1ciiA1 LEU 583 HA -0.21 -0.05 0.30 -0.75 4.35 3.64 1ciiA1 LEU 583 HB2 -0.14 0.01 0.08 -0.04 1.64 1.55 1ciiA1 LEU 583 HB3 -0.13 0.09 0.14 -0.04 1.64 1.70 1ciiA1 LEU 583 HG -0.03 -0.04 -0.20 -0.04 1.64 1.33 1ciiA1 LEU 583 HD13 -0.12 -0.02 -0.03 -0.04 0.93 0.72 1ciiA1 LEU 583 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 1ciiA1 VAL 584 H -0.20 0.50 -0.19 -0.55 8.24 7.80 1ciiA1 VAL 584 HA -0.33 -0.04 0.16 -0.75 4.13 3.17 1ciiA1 VAL 584 HB -0.35 0.17 -0.07 -0.04 2.12 1.83 1ciiA1 VAL 584 HG13 -1.09 0.00 -0.25 -0.04 0.97 -0.41 1ciiA1 VAL 584 HG23 -0.19 0.01 -0.19 -0.04 0.95 0.54 1ciiA1 ALA 585 H -0.24 0.45 -0.43 -0.55 8.40 7.63 1ciiA1 ALA 585 HA -0.35 0.00 0.36 -0.75 4.34 3.60 1ciiA1 ALA 585 HB3 0.06 0.04 0.05 -0.04 1.41 1.53 1ciiA1 LEU 586 H -0.17 0.63 -0.11 -0.55 8.37 8.16 1ciiA1 LEU 586 HA -0.24 -0.06 0.34 -0.75 4.35 3.64 1ciiA1 LEU 586 HB2 -0.35 -0.05 0.06 -0.04 1.64 1.26 1ciiA1 LEU 586 HB3 -0.29 0.22 0.26 -0.04 1.64 1.78 1ciiA1 LEU 586 HG -0.37 0.01 -0.22 -0.04 1.64 1.01 1ciiA1 LEU 586 HD13 -0.37 -0.03 -0.04 -0.04 0.93 0.45 1ciiA1 LEU 586 HD23 -1.30 -0.02 -0.07 -0.04 0.89 -0.54 1ciiA1 VAL 587 H -0.12 0.58 -0.01 -0.55 8.24 8.14 1ciiA1 VAL 587 HA 0.10 -0.05 0.30 -0.75 4.13 3.72 1ciiA1 VAL 587 HB -0.03 0.11 -0.01 -0.04 2.12 2.15 1ciiA1 VAL 587 HG13 0.15 -0.00 -0.24 -0.04 0.97 0.84 1ciiA1 VAL 587 HG23 0.20 -0.01 -0.09 -0.04 0.95 1.00 1ciiA1 PHE 588 H -0.13 0.64 -0.38 -0.55 8.34 7.92 1ciiA1 PHE 588 HA -0.32 -0.03 0.32 -0.75 4.62 3.85 1ciiA1 PHE 588 HB2 -0.90 0.22 0.14 -0.04 3.15 2.58 1ciiA1 PHE 588 HB3 -2.33 -0.06 -0.04 -0.04 3.06 0.59 1ciiA1 PHE 588 HD2 -0.65 -0.07 -0.11 -0.04 7.28 6.41 1ciiA1 PHE 588 HE2 -0.02 -0.01 -0.08 -0.04 7.38 7.23 1ciiA1 PHE 588 HZ 0.05 0.03 -0.12 -0.04 7.32 7.24 1ciiA1 SER 589 H -0.02 0.48 -0.31 -0.55 8.46 8.06 1ciiA1 SER 589 HA 0.26 0.01 0.33 -0.75 4.49 4.34 1ciiA1 SER 589 HB2 0.01 0.06 0.15 -0.04 3.95 4.13 1ciiA1 SER 589 HB3 0.10 -0.05 0.01 -0.04 3.93 3.95 1ciiA1 ILE 590 H 0.06 0.44 -0.03 -0.55 8.25 8.17 1ciiA1 ILE 590 HA 0.06 0.01 0.29 -0.75 4.18 3.79 1ciiA1 ILE 590 HB 0.06 0.07 0.04 -0.04 1.89 2.02 1ciiA1 ILE 590 HG12 0.08 -0.04 -0.05 -0.04 1.49 1.44 1ciiA1 ILE 590 HG13 0.08 0.14 -0.06 -0.04 1.21 1.33 1ciiA1 ILE 590 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.72 1ciiA1 ILE 590 HD13 0.30 -0.02 -0.09 -0.04 0.88 1.02 1ciiA1 LEU 591 H 0.13 0.63 -0.28 -0.55 8.37 8.30 1ciiA1 LEU 591 HA 0.13 -0.05 0.25 -0.75 4.35 3.93 1ciiA1 LEU 591 HB2 0.28 0.19 0.00 -0.04 1.64 2.07 1ciiA1 LEU 591 HB3 0.25 -0.06 -0.04 -0.04 1.64 1.75 1ciiA1 LEU 591 HG 0.21 0.18 -0.05 -0.04 1.64 1.95 1ciiA1 LEU 591 HD13 0.50 -0.02 -0.10 -0.04 0.93 1.27 1ciiA1 LEU 591 HD23 0.22 -0.03 -0.11 -0.04 0.89 0.92 1ciiA1 THR 592 H 0.16 0.33 -0.64 -0.55 8.28 7.58 1ciiA1 THR 592 HA 0.18 0.07 0.59 -0.75 4.39 4.48 1ciiA1 THR 592 HB 0.27 0.13 0.18 -0.04 4.32 4.85 1ciiA1 THR 592 HG23 0.27 -0.04 0.07 -0.04 1.22 1.48 1ciiA1 GLY 593 H 0.10 0.43 -0.41 -0.55 8.43 8.00 1ciiA1 GLY 593 HA2 0.06 0.17 0.89 -0.51 4.01 4.62 1ciiA1 GLY 593 HA3 0.06 -0.12 0.30 -0.51 4.01 3.75 1ciiA1 SER 594 H 0.07 0.30 -0.27 -0.55 8.46 8.02 1ciiA1 SER 594 HA 0.04 0.11 0.51 -0.75 4.49 4.40 1ciiA1 SER 594 HB2 0.05 0.03 -0.13 -0.04 3.95 3.86 1ciiA1 SER 594 HB3 0.03 -0.22 0.04 -0.04 3.93 3.75 1ciiA1 ALA 595 H 0.04 0.02 0.07 -0.55 8.40 7.98 1ciiA1 ALA 595 HA 0.06 0.25 0.82 -0.75 4.34 4.72 1ciiA1 ALA 595 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.38 1ciiA1 LEU 596 H 0.04 0.10 0.08 -0.55 8.37 8.05 1ciiA1 LEU 596 HA 0.02 0.01 0.41 -0.75 4.35 4.04 1ciiA1 LEU 596 HB2 0.06 0.12 -0.14 -0.04 1.64 1.65 1ciiA1 LEU 596 HB3 0.00 -0.07 -0.02 -0.04 1.64 1.51 1ciiA1 LEU 596 HG 0.04 -0.11 -0.26 -0.04 1.64 1.27 1ciiA1 LEU 596 HD13 0.01 0.03 -0.19 -0.04 0.93 0.74 1ciiA1 LEU 596 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 1ciiA1 GLY 597 H 0.12 0.64 0.48 -0.55 8.43 9.12 1ciiA1 GLY 597 HA2 0.15 0.14 0.39 -0.51 4.01 4.18 1ciiA1 GLY 597 HA3 0.03 0.12 0.63 -0.51 4.01 4.28 1ciiA1 ILE 598 H -0.07 0.24 0.17 -0.55 8.25 8.04 1ciiA1 ILE 598 HA -0.57 0.06 0.29 -0.75 4.18 3.21 1ciiA1 ILE 598 HB -0.01 0.05 0.21 -0.04 1.89 2.10 1ciiA1 ILE 598 HG12 -0.05 -0.00 0.07 -0.04 1.49 1.47 1ciiA1 ILE 598 HG13 -0.02 0.00 0.15 -0.04 1.21 1.30 1ciiA1 ILE 598 HG23 0.05 -0.02 -0.11 -0.04 0.93 0.81 1ciiA1 ILE 598 HD13 0.16 0.04 0.10 -0.04 0.88 1.14 1ciiA1 ILE 599 H -0.07 0.05 -0.32 -0.55 8.25 7.36 1ciiA1 ILE 599 HA -0.29 0.11 0.55 -0.75 4.18 3.80 1ciiA1 ILE 599 HB 0.02 -0.02 0.08 -0.04 1.89 1.93 1ciiA1 ILE 599 HG12 0.09 -0.07 0.06 -0.04 1.49 1.52 1ciiA1 ILE 599 HG13 0.14 -0.04 0.05 -0.04 1.21 1.31 1ciiA1 ILE 599 HG23 0.32 0.00 0.01 -0.04 0.93 1.22 1ciiA1 ILE 599 HD13 0.42 0.03 0.02 -0.04 0.88 1.32 1ciiA1 GLY 600 H -0.12 0.16 -0.23 -0.55 8.43 7.70 1ciiA1 GLY 600 HA2 -0.10 0.01 0.26 -0.51 4.01 3.68 1ciiA1 GLY 600 HA3 -0.06 -0.03 0.14 -0.51 4.01 3.55 1ciiA1 TYR 601 H -0.15 0.56 -0.16 -0.55 8.29 7.98 1ciiA1 TYR 601 HA -0.09 -0.01 0.24 -0.75 4.56 3.95 1ciiA1 TYR 601 HB2 -0.57 -0.02 -0.05 -0.04 3.06 2.38 1ciiA1 TYR 601 HB3 -0.44 0.06 -0.03 -0.04 2.98 2.52 1ciiA1 TYR 601 HD2 0.08 0.02 -0.05 -0.04 7.15 7.16 1ciiA1 TYR 601 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.76 1ciiA1 GLY 602 H -0.48 0.33 -0.55 -0.55 8.43 7.17 1ciiA1 GLY 602 HA2 -0.40 -0.01 0.25 -0.51 4.01 3.34 1ciiA1 GLY 602 HA3 -1.42 0.12 0.29 -0.51 4.01 2.49 1ciiA1 LEU 603 H -0.62 0.53 0.08 -0.55 8.37 7.80 1ciiA1 LEU 603 HA 0.03 -0.02 0.27 -0.75 4.35 3.88 1ciiA1 LEU 603 HB2 0.01 0.05 0.12 -0.04 1.64 1.78 1ciiA1 LEU 603 HB3 -0.04 0.04 0.09 -0.04 1.64 1.69 1ciiA1 LEU 603 HG 0.23 -0.04 -0.28 -0.04 1.64 1.52 1ciiA1 LEU 603 HD13 0.37 0.00 0.04 -0.04 0.93 1.30 1ciiA1 LEU 603 HD23 0.24 -0.00 -0.04 -0.04 0.89 1.05 1ciiA1 LEU 604 H -0.11 0.59 -0.40 -0.55 8.37 7.91 1ciiA1 LEU 604 HA 0.09 -0.02 0.46 -0.75 4.35 4.13 1ciiA1 LEU 604 HB2 -0.05 0.18 0.09 -0.04 1.64 1.82 1ciiA1 LEU 604 HB3 0.00 -0.07 -0.05 -0.04 1.64 1.48 1ciiA1 LEU 604 HG -0.07 0.03 -0.09 -0.04 1.64 1.47 1ciiA1 LEU 604 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.69 1ciiA1 LEU 604 HD23 -0.32 -0.02 -0.08 -0.04 0.89 0.43 1ciiA1 MET 605 H -0.22 0.66 0.15 -0.55 8.47 8.51 1ciiA1 MET 605 HA -0.08 -0.09 0.22 -0.75 4.52 3.82 1ciiA1 MET 605 HB2 -0.26 0.11 0.08 -0.04 2.15 2.04 1ciiA1 MET 605 HB3 -0.18 -0.07 -0.02 -0.04 2.03 1.71 1ciiA1 MET 605 HG2 -0.87 0.36 0.11 -0.04 2.63 2.19 1ciiA1 MET 605 HG3 -1.21 -0.04 -0.07 -0.04 2.56 1.20 1ciiA1 MET 605 HE3 0.10 -0.00 -0.09 -0.04 2.10 2.07 1ciiA1 ALA 606 H -0.07 0.73 -0.53 -0.55 8.40 7.98 1ciiA1 ALA 606 HA 0.01 -0.05 0.24 -0.75 4.34 3.79 1ciiA1 ALA 606 HB3 0.12 0.02 -0.07 -0.04 1.41 1.44 1ciiA1 VAL 607 H -0.02 0.70 0.06 -0.55 8.24 8.43 1ciiA1 VAL 607 HA -0.41 -0.02 0.36 -0.75 4.13 3.30 1ciiA1 VAL 607 HB -0.03 0.01 0.17 -0.04 2.12 2.23 1ciiA1 VAL 607 HG13 -0.65 -0.03 -0.18 -0.04 0.97 0.07 1ciiA1 VAL 607 HG23 -0.52 0.11 0.05 -0.04 0.95 0.55 1ciiA1 THR 608 H -0.00 0.69 -0.11 -0.55 8.28 8.30 1ciiA1 THR 608 HA -0.05 -0.03 0.19 -0.75 4.39 3.75 1ciiA1 THR 608 HB 0.00 0.13 -0.06 -0.04 4.32 4.35 1ciiA1 THR 608 HG23 -0.02 -0.03 -0.28 -0.04 1.22 0.85 1ciiA1 GLY 609 H -0.03 0.80 -0.28 -0.55 8.43 8.38 1ciiA1 GLY 609 HA2 -0.03 -0.10 0.39 -0.51 4.01 3.76 1ciiA1 GLY 609 HA3 -0.03 0.12 0.23 -0.51 4.01 3.83 1ciiA1 ALA 610 H -0.00 0.62 -0.31 -0.55 8.40 8.16 1ciiA1 ALA 610 HA 0.05 -0.11 0.14 -0.75 4.34 3.66 1ciiA1 ALA 610 HB3 0.15 0.05 0.09 -0.04 1.41 1.67 1ciiA1 LEU 611 H -0.02 0.30 -0.98 -0.55 8.37 7.13 1ciiA1 LEU 611 HA 0.05 0.13 0.81 -0.75 4.35 4.58 1ciiA1 LEU 611 HB2 -0.08 0.21 0.05 -0.04 1.64 1.78 1ciiA1 LEU 611 HB3 -0.04 -0.11 0.02 -0.04 1.64 1.47 1ciiA1 LEU 611 HG -0.16 0.05 -0.36 -0.04 1.64 1.13 1ciiA1 LEU 611 HD13 -0.48 -0.03 -0.12 -0.04 0.93 0.26 1ciiA1 LEU 611 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 1ciiA1 ILE 612 H -0.02 0.37 0.19 -0.55 8.25 8.24 1ciiA1 ILE 612 HA -0.02 0.07 0.78 -0.75 4.18 4.25 1ciiA1 ILE 612 HB -0.03 -0.04 0.28 -0.04 1.89 2.06 1ciiA1 ILE 612 HG12 -0.05 -0.08 -0.05 -0.04 1.49 1.27 1ciiA1 ILE 612 HG13 -0.04 0.19 -0.02 -0.04 1.21 1.29 1ciiA1 ILE 612 HG23 -0.03 0.02 -0.01 -0.04 0.93 0.87 1ciiA1 ILE 612 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 1ciiA1 ASP 613 H -0.01 0.29 0.24 -0.55 8.40 8.37 1ciiA1 ASP 613 HA 0.01 0.13 0.42 -0.75 4.63 4.43 1ciiA1 ASP 613 HB2 -0.00 0.19 -0.08 -0.04 2.71 2.77 1ciiA1 ASP 613 HB3 -0.00 -0.07 0.05 -0.04 2.70 2.64 1ciiA1 GLU 614 H 0.02 0.23 0.06 -0.55 8.60 8.36 1ciiA1 GLU 614 HA -0.01 0.07 0.12 -0.75 4.29 3.71 1ciiA1 GLU 614 HB2 0.05 0.07 0.12 -0.04 2.09 2.29 1ciiA1 GLU 614 HB3 0.04 -0.00 0.09 -0.04 1.99 2.08 1ciiA1 GLU 614 HG2 0.10 -0.01 -0.14 -0.04 2.34 2.25 1ciiA1 GLU 614 HG3 0.11 0.00 0.05 -0.04 2.34 2.46 1ciiA1 SER 615 H 0.00 0.08 -0.36 -0.55 8.46 7.63 1ciiA1 SER 615 HA 0.01 0.03 0.31 -0.75 4.49 4.08 1ciiA1 SER 615 HB2 0.02 0.04 -0.00 -0.04 3.95 3.97 1ciiA1 SER 615 HB3 0.02 0.01 0.07 -0.04 3.93 3.98 1ciiA1 LEU 616 H -0.02 0.42 -0.03 -0.55 8.37 8.19 1ciiA1 LEU 616 HA -0.01 0.02 0.25 -0.75 4.35 3.86 1ciiA1 LEU 616 HB2 -0.03 -0.02 0.01 -0.04 1.64 1.56 1ciiA1 LEU 616 HB3 -0.02 0.02 0.01 -0.04 1.64 1.61 1ciiA1 LEU 616 HG -0.01 0.07 0.17 -0.04 1.64 1.83 1ciiA1 LEU 616 HD13 -0.02 -0.02 0.10 -0.04 0.93 0.95 1ciiA1 LEU 616 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 1ciiA1 VAL 617 H -0.10 0.30 -0.49 -0.55 8.24 7.40 1ciiA1 VAL 617 HA -0.10 0.04 0.36 -0.75 4.13 3.67 1ciiA1 VAL 617 HB -0.54 0.15 0.10 -0.04 2.12 1.79 1ciiA1 VAL 617 HG13 -0.63 -0.01 -0.13 -0.04 0.97 0.16 1ciiA1 VAL 617 HG23 -0.07 0.02 -0.11 -0.04 0.95 0.74 1ciiA1 GLU 618 H -0.20 0.36 -0.04 -0.55 8.60 8.18 1ciiA1 GLU 618 HA -0.05 0.00 0.32 -0.75 4.29 3.80 1ciiA1 GLU 618 HB2 0.01 0.07 0.17 -0.04 2.09 2.31 1ciiA1 GLU 618 HB3 0.07 -0.02 0.03 -0.04 1.99 2.03 1ciiA1 GLU 618 HG2 0.18 -0.02 0.02 -0.04 2.34 2.48 1ciiA1 GLU 618 HG3 -0.00 0.08 0.05 -0.04 2.34 2.42 1ciiA1 LYS 619 H 0.01 0.37 -0.15 -0.55 8.42 8.09 1ciiA1 LYS 619 HA 0.08 -0.00 0.16 -0.75 4.32 3.80 1ciiA1 LYS 619 HB2 0.01 0.10 0.00 -0.04 1.87 1.95 1ciiA1 LYS 619 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.72 1ciiA1 LYS 619 HG2 0.03 -0.02 -0.04 -0.04 1.46 1.39 1ciiA1 LYS 619 HG3 0.02 0.04 -0.02 -0.04 1.46 1.46 1ciiA1 LYS 619 HD2 0.01 0.00 -0.10 -0.04 1.69 1.56 1ciiA1 LYS 619 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 1ciiA1 LYS 619 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1ciiA1 LYS 619 HE3 0.03 -0.03 -0.09 -0.04 2.99 2.86 1ciiA1 ALA 620 H 0.05 0.38 -0.54 -0.55 8.40 7.74 1ciiA1 ALA 620 HA 0.34 -0.02 0.35 -0.75 4.34 4.25 1ciiA1 ALA 620 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 1ciiA1 ASN 621 H 0.14 0.67 0.12 -0.55 8.53 8.91 1ciiA1 ASN 621 HA 0.48 -0.04 0.24 -0.75 4.76 4.68 1ciiA1 ASN 621 HB2 0.15 -0.05 0.10 -0.04 2.88 3.04 1ciiA1 ASN 621 HB3 0.13 0.08 0.06 -0.04 2.79 3.02 1ciiA1 ASN 621 HD21 -0.01 -0.06 -0.00 -0.04 7.03 6.92 1ciiA1 ASN 621 HD22 0.13 0.03 -0.06 -0.04 7.74 7.80 1ciiA1 LYS 622 H 0.24 0.32 -0.96 -0.55 8.42 7.46 1ciiA1 LYS 622 HA 0.04 0.10 0.66 -0.75 4.32 4.37 1ciiA1 LYS 622 HB2 0.10 0.08 -0.09 -0.04 1.87 1.92 1ciiA1 LYS 622 HB3 0.14 0.04 -0.03 -0.04 1.79 1.90 1ciiA1 LYS 622 HG2 0.06 -0.02 0.13 -0.04 1.46 1.59 1ciiA1 LYS 622 HG3 0.04 -0.03 0.02 -0.04 1.46 1.46 1ciiA1 LYS 622 HD2 0.05 -0.03 -0.10 -0.04 1.69 1.57 1ciiA1 LYS 622 HD3 0.05 -0.01 -0.06 -0.04 1.68 1.62 1ciiA1 LYS 622 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 1ciiA1 LYS 622 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1ciiA1 PHE 623 H 0.44 0.44 -0.10 -0.55 8.34 8.57 1ciiA1 PHE 623 HA 0.11 0.21 1.06 -0.75 4.62 5.25 1ciiA1 PHE 623 HB2 0.13 -0.11 0.16 -0.04 3.15 3.28 1ciiA1 PHE 623 HB3 0.13 0.07 -0.09 -0.04 3.06 3.12 1ciiA1 PHE 623 HD2 0.17 0.19 0.16 -0.04 7.28 7.76 1ciiA1 PHE 623 HE2 -0.04 -0.05 0.01 -0.04 7.38 7.26 1ciiA1 PHE 623 HZ -0.13 -0.10 -0.10 -0.04 7.32 6.95 1ciiA1 TRP 624 H -0.23 0.37 -0.17 -0.55 7.97 7.39 1ciiA1 TRP 624 HA -0.18 0.13 0.43 -0.75 4.62 4.24 1ciiA1 TRP 624 HB2 -0.30 -0.07 -0.01 -0.04 3.23 2.81 1ciiA1 TRP 624 HB3 -0.83 0.16 -0.33 -0.04 3.23 2.20 1ciiA1 TRP 624 HD1 -0.81 -0.09 -0.10 -0.04 7.22 6.18 1ciiA1 TRP 624 HE1 -0.12 -0.02 -0.25 -0.04 10.20 9.78 1ciiA1 TRP 624 HE3 -0.14 -0.07 0.01 -0.04 7.59 7.36 1ciiA1 TRP 624 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.35 1ciiA1 TRP 624 HZ3 -0.04 0.06 0.11 -0.04 7.13 7.22 1ciiA1 TRP 624 HH2 0.01 0.19 0.04 -0.04 7.19 7.38