============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 22 0.900 64.046 49.011 42.587 -99.200 -91.000 PHE 35 1.000 77.054 53.899 40.114 -99.200 -91.000 TYR 59 0.840 76.682 64.198 42.522 -99.200 -91.000 HIS 123 0.900 112.873 47.493 69.053 -99.200 -91.000 TYR 175 0.840 100.997 64.908 52.057 -99.200 -91.000 HIS 195 0.900 113.941 69.748 49.309 -99.200 -91.000 TYR 200 0.840 112.372 59.086 50.611 -99.200 -91.000 PHE 216 1.000 84.340 56.082 54.491 -99.200 -91.000 TYR 220 0.840 89.359 53.909 56.668 -99.200 -91.000 TYR 228 0.840 103.507 45.235 48.352 -99.200 -91.000 PHE 229 1.000 105.703 49.435 49.998 -99.200 -91.000 HIS 235 0.900 111.159 48.943 59.839 -99.200 -91.000 TYR 250 0.840 81.660 57.668 58.585 -99.200 -91.000 TYR 266 0.840 81.861 65.375 63.655 -99.200 -91.000 PHE 271 1.000 87.194 55.668 69.849 -99.200 -91.000 TYR 272 0.840 84.816 50.359 64.021 -99.200 -91.000 HIS 274 0.900 89.050 60.029 62.717 -99.200 -91.000 PHE 298 1.000 99.818 66.402 59.193 -99.200 -91.000 TYR 309 0.840 82.391 63.699 69.170 -99.200 -91.000 PHE 323 1.000 98.422 72.514 71.259 -99.200 -91.000 PHE 329 1.000 103.672 79.624 60.798 -99.200 -91.000 PHE 330 1.000 100.705 83.821 61.029 -99.200 -91.000 TYR 369 0.840 112.819 81.208 78.346 -99.200 -91.000 PHE 374 1.000 97.371 88.139 80.422 -99.200 -91.000 PHE 377 1.000 102.907 94.998 80.364 -99.200 -91.000 HIS 402 0.900 110.900 72.753 52.158 -99.200 -91.000 TYR 415 0.840 128.451 67.743 75.237 -99.200 -91.000 PHE 421 1.000 131.236 72.374 76.572 -99.200 -91.000 PHE 433 1.000 128.309 77.296 69.226 -99.200 -91.000 PHE 437 1.000 129.808 72.210 67.905 -99.200 -91.000 TYR 438 0.840 124.203 71.645 63.152 -99.200 -91.000 TRP 440 1.040 133.467 76.150 62.820 -99.200 -91.000 TRP6 440 1.020 134.121 76.784 60.630 -99.200 -91.000 HIS 447 0.900 137.895 63.293 65.448 -99.200 -91.000 HIS 451 0.900 134.850 58.284 67.890 -99.200 -91.000 PHE 471 1.000 135.942 74.455 76.546 -99.200 -91.000 PHE 475 1.000 137.738 78.431 74.749 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1skyB1 SER 21 HA -0.00 -0.12 0.09 -0.75 4.49 3.70 1skyB1 SER 21 HB2 -0.00 0.06 0.02 -0.04 3.95 3.98 1skyB1 SER 21 HB3 -0.00 -0.01 0.02 -0.04 3.93 3.90 1skyB1 GLN 22 H -0.00 -0.08 -0.03 -0.55 8.47 7.81 1skyB1 GLN 22 HA -0.00 0.34 1.02 -0.75 4.36 4.97 1skyB1 GLN 22 HB2 -0.00 0.07 -0.26 -0.04 2.15 1.91 1skyB1 GLN 22 HB3 -0.00 -0.19 0.11 -0.04 2.02 1.90 1skyB1 GLN 22 HG2 -0.00 0.05 -0.03 -0.04 2.40 2.37 1skyB1 GLN 22 HG3 -0.00 0.04 -0.03 -0.04 2.39 2.35 1skyB1 GLN 22 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.85 1skyB1 GLN 22 HE22 -0.00 0.05 -0.06 -0.04 7.69 7.64 1skyB1 ILE 23 H -0.00 0.01 0.14 -0.55 8.25 7.84 1skyB1 ILE 23 HA -0.00 0.33 0.91 -0.75 4.18 4.67 1skyB1 ILE 23 HB -0.00 -0.08 0.13 -0.04 1.89 1.90 1skyB1 ILE 23 HG12 -0.00 0.10 -0.08 -0.04 1.49 1.47 1skyB1 ILE 23 HG13 -0.00 -0.07 -0.09 -0.04 1.21 1.00 1skyB1 ILE 23 HG23 -0.00 0.01 -0.09 -0.04 0.93 0.80 1skyB1 ILE 23 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.83 1skyB1 GLN 24 H -0.00 -0.00 0.09 -0.55 8.47 8.01 1skyB1 GLN 24 HA -0.00 0.16 0.20 -0.75 4.36 3.96 1skyB1 GLN 24 HB2 -0.00 0.04 0.17 -0.04 2.15 2.31 1skyB1 GLN 24 HB3 -0.00 -0.04 0.10 -0.04 2.02 2.04 1skyB1 GLN 24 HG2 -0.00 0.08 0.08 -0.04 2.40 2.52 1skyB1 GLN 24 HG3 -0.00 -0.07 0.16 -0.04 2.39 2.44 1skyB1 GLN 24 HE21 0.00 0.06 -0.03 -0.04 6.97 6.96 1skyB1 GLN 24 HE22 0.00 0.00 0.02 -0.04 7.69 7.67 1skyB1 VAL 25 H 0.00 0.17 0.17 -0.55 8.24 8.03 1skyB1 VAL 25 HA 0.00 0.27 0.51 -0.75 4.13 4.16 1skyB1 VAL 25 HB -0.00 -0.02 0.11 -0.04 2.12 2.16 1skyB1 VAL 25 HG13 0.00 0.02 0.02 -0.04 0.97 0.97 1skyB1 VAL 25 HG23 0.01 0.03 0.12 -0.04 0.95 1.06 1skyB1 SER 26 H -0.00 -0.03 -0.92 -0.55 8.46 6.95 1skyB1 SER 26 HA -0.01 -0.07 0.18 -0.75 4.49 3.84 1skyB1 SER 26 HB2 -0.01 0.10 -0.33 -0.04 3.95 3.67 1skyB1 SER 26 HB3 -0.01 0.09 -0.14 -0.04 3.93 3.84 1skyB1 ASP 27 H -0.01 0.78 -0.35 -0.55 8.40 8.27 1skyB1 ASP 27 HA -0.01 0.10 0.81 -0.75 4.63 4.77 1skyB1 ASP 27 HB2 -0.01 0.21 -0.01 -0.04 2.71 2.87 1skyB1 ASP 27 HB3 -0.01 -0.08 0.14 -0.04 2.70 2.71 1skyB1 VAL 28 H -0.01 0.32 -0.09 -0.55 8.24 7.91 1skyB1 VAL 28 HA -0.02 0.24 1.08 -0.75 4.13 4.67 1skyB1 VAL 28 HB -0.01 0.09 -0.26 -0.04 2.12 1.91 1skyB1 VAL 28 HG13 0.00 -0.05 -0.13 -0.04 0.97 0.75 1skyB1 VAL 28 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.92 1skyB1 GLY 29 H -0.02 0.91 0.41 -0.55 8.43 9.18 1skyB1 GLY 29 HA2 0.02 0.10 1.12 -0.51 4.01 4.74 1skyB1 GLY 29 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 1skyB1 THR 30 H 0.05 0.55 0.26 -0.55 8.28 8.60 1skyB1 THR 30 HA 0.04 0.31 1.01 -0.75 4.39 4.99 1skyB1 THR 30 HB 0.06 -0.10 0.09 -0.04 4.32 4.33 1skyB1 THR 30 HG23 0.03 0.10 -0.03 -0.04 1.22 1.28 1skyB1 VAL 31 H 0.06 0.70 0.13 -0.55 8.24 8.58 1skyB1 VAL 31 HA 0.05 0.06 0.59 -0.75 4.13 4.08 1skyB1 VAL 31 HB 0.07 0.02 0.15 -0.04 2.12 2.32 1skyB1 VAL 31 HG13 0.03 -0.01 -0.43 -0.04 0.97 0.52 1skyB1 VAL 31 HG23 0.25 0.01 -0.15 -0.04 0.95 1.02 1skyB1 ILE 32 H -0.03 0.84 0.61 -0.55 8.25 9.11 1skyB1 ILE 32 HA -0.11 0.11 0.83 -0.75 4.18 4.25 1skyB1 ILE 32 HB -0.13 0.04 -0.01 -0.04 1.89 1.75 1skyB1 ILE 32 HG12 -0.30 -0.10 -0.11 -0.04 1.49 0.94 1skyB1 ILE 32 HG13 -0.94 0.04 -0.11 -0.04 1.21 0.16 1skyB1 ILE 32 HG23 -0.15 -0.00 -0.11 -0.04 0.93 0.63 1skyB1 ILE 32 HD13 -0.42 0.02 -0.10 -0.04 0.88 0.33 1skyB1 GLN 33 H -0.02 0.38 0.36 -0.55 8.47 8.65 1skyB1 GLN 33 HA -0.01 0.15 0.79 -0.75 4.36 4.53 1skyB1 GLN 33 HB2 -0.02 -0.10 0.08 -0.04 2.15 2.07 1skyB1 GLN 33 HB3 -0.02 0.08 -0.03 -0.04 2.02 2.01 1skyB1 GLN 33 HG2 -0.02 0.09 -0.04 -0.04 2.40 2.39 1skyB1 GLN 33 HG3 -0.04 -0.11 -0.49 -0.04 2.39 1.71 1skyB1 GLN 33 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 1skyB1 GLN 33 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.58 1skyB1 VAL 34 H 0.00 0.31 0.17 -0.55 8.24 8.17 1skyB1 VAL 34 HA -0.02 0.21 0.91 -0.75 4.13 4.48 1skyB1 VAL 34 HB 0.03 0.02 -0.02 -0.04 2.12 2.11 1skyB1 VAL 34 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 1skyB1 VAL 34 HG23 -0.00 -0.03 -0.50 -0.04 0.95 0.38 1skyB1 GLY 35 H -0.08 0.52 0.18 -0.55 8.43 8.50 1skyB1 GLY 35 HA2 0.07 -0.03 0.46 -0.51 4.01 4.00 1skyB1 GLY 35 HA3 -0.02 0.14 0.47 -0.51 4.01 4.08 1skyB1 ASP 36 H -0.16 0.16 0.18 -0.55 8.40 8.03 1skyB1 ASP 36 HA -0.46 0.01 0.40 -0.75 4.63 3.83 1skyB1 ASP 36 HB2 -0.14 0.16 -0.05 -0.04 2.71 2.64 1skyB1 ASP 36 HB3 -0.14 0.02 0.23 -0.04 2.70 2.77 1skyB1 GLY 37 H -1.98 0.01 -0.15 -0.55 8.43 5.77 1skyB1 GLY 37 HA2 -0.43 -0.03 0.35 -0.51 4.01 3.39 1skyB1 GLY 37 HA3 -0.31 0.06 0.40 -0.51 4.01 3.65 1skyB1 ILE 38 H -0.25 0.53 -0.45 -0.55 8.25 7.54 1skyB1 ILE 38 HA -0.04 0.15 1.07 -0.75 4.18 4.61 1skyB1 ILE 38 HB -0.09 0.12 0.06 -0.04 1.89 1.93 1skyB1 ILE 38 HG12 -0.10 0.11 -0.03 -0.04 1.49 1.43 1skyB1 ILE 38 HG13 -0.06 0.02 -0.04 -0.04 1.21 1.09 1skyB1 ILE 38 HG23 -0.03 0.00 -0.06 -0.04 0.93 0.80 1skyB1 ILE 38 HD13 -0.04 0.05 -0.04 -0.04 0.88 0.81 1skyB1 ALA 39 H 0.03 0.62 0.37 -0.55 8.40 8.88 1skyB1 ALA 39 HA 0.01 0.26 0.63 -0.75 4.34 4.49 1skyB1 ALA 39 HB3 0.12 -0.03 -0.02 -0.04 1.41 1.44 1skyB1 ARG 40 H 0.02 0.46 0.39 -0.55 8.46 8.78 1skyB1 ARG 40 HA 0.03 0.40 0.97 -0.75 4.34 5.00 1skyB1 ARG 40 HB2 -0.01 -0.10 0.14 -0.04 1.90 1.89 1skyB1 ARG 40 HB3 0.01 0.03 0.06 -0.04 1.80 1.85 1skyB1 ARG 40 HG2 0.01 0.14 -0.15 -0.04 1.67 1.63 1skyB1 ARG 40 HG3 -0.00 -0.02 -0.21 -0.04 1.67 1.39 1skyB1 ARG 40 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.09 1skyB1 ARG 40 HD3 0.01 -0.02 -0.09 -0.04 3.22 3.08 1skyB1 ALA 41 H 0.04 0.40 0.26 -0.55 8.40 8.55 1skyB1 ALA 41 HA -0.01 0.06 1.01 -0.75 4.34 4.64 1skyB1 ALA 41 HB3 0.04 -0.00 -0.22 -0.04 1.41 1.19 1skyB1 HIS 42 H 0.04 0.66 0.34 -0.55 8.41 8.90 1skyB1 HIS 42 HA 0.01 0.21 0.82 -0.75 4.63 4.91 1skyB1 HIS 42 HB2 0.01 0.01 0.17 -0.04 3.26 3.42 1skyB1 HIS 42 HB3 0.01 -0.03 0.12 -0.04 3.20 3.25 1skyB1 HIS 42 HD2 0.01 0.14 0.14 -0.04 6.97 7.22 1skyB1 HIS 42 HE1 0.01 -0.02 0.02 -0.04 7.75 7.71 1skyB1 GLY 43 H 0.05 0.18 0.08 -0.55 8.43 8.20 1skyB1 GLY 43 HA2 0.01 -0.02 0.28 -0.51 4.01 3.78 1skyB1 GLY 43 HA3 0.03 0.13 0.66 -0.51 4.01 4.33 1skyB1 LEU 44 H 0.01 0.44 -0.11 -0.55 8.37 8.16 1skyB1 LEU 44 HA -0.01 0.06 -0.01 -0.75 4.35 3.64 1skyB1 LEU 44 HB2 -0.00 0.10 -0.57 -0.04 1.64 1.13 1skyB1 LEU 44 HB3 -0.02 -0.05 -0.01 -0.04 1.64 1.52 1skyB1 LEU 44 HG -0.02 -0.04 -0.24 -0.04 1.64 1.31 1skyB1 LEU 44 HD13 -0.06 -0.01 -0.29 -0.04 0.93 0.52 1skyB1 LEU 44 HD23 -0.04 0.02 -0.33 -0.04 0.89 0.50 1skyB1 ASP 45 H -0.00 0.02 -0.63 -0.55 8.40 7.23 1skyB1 ASP 45 HA -0.00 0.13 0.11 -0.75 4.63 4.11 1skyB1 ASP 45 HB2 -0.01 -0.14 -0.15 -0.04 2.71 2.37 1skyB1 ASP 45 HB3 -0.01 0.04 -0.05 -0.04 2.70 2.64 1skyB1 ASN 46 H -0.01 0.41 -0.32 -0.55 8.53 8.06 1skyB1 ASN 46 HA -0.01 0.25 1.12 -0.75 4.76 5.37 1skyB1 ASN 46 HB2 -0.01 0.32 0.01 -0.04 2.88 3.17 1skyB1 ASN 46 HB3 -0.01 -0.05 0.10 -0.04 2.79 2.79 1skyB1 ASN 46 HD21 -0.00 -0.07 -0.12 -0.04 7.03 6.79 1skyB1 ASN 46 HD22 -0.00 0.23 -0.14 -0.04 7.74 7.78 1skyB1 VAL 47 H -0.01 0.59 -0.05 -0.55 8.24 8.22 1skyB1 VAL 47 HA -0.01 -0.03 0.40 -0.75 4.13 3.73 1skyB1 VAL 47 HB -0.01 -0.02 -0.04 -0.04 2.12 2.00 1skyB1 VAL 47 HG13 -0.03 -0.01 -0.05 -0.04 0.97 0.84 1skyB1 VAL 47 HG23 -0.01 0.04 -0.21 -0.04 0.95 0.74 1skyB1 MET 48 H -0.01 0.05 0.13 -0.55 8.47 8.10 1skyB1 MET 48 HA -0.00 0.17 0.73 -0.75 4.52 4.66 1skyB1 MET 48 HB2 -0.00 -0.07 -0.04 -0.04 2.15 2.00 1skyB1 MET 48 HB3 -0.00 0.05 0.04 -0.04 2.03 2.08 1skyB1 MET 48 HG2 -0.00 0.13 -0.08 -0.04 2.63 2.63 1skyB1 MET 48 HG3 -0.01 -0.08 0.03 -0.04 2.56 2.47 1skyB1 MET 48 HE3 -0.01 -0.02 -0.17 -0.04 2.10 1.87 1skyB1 SER 49 H 0.00 0.14 0.08 -0.55 8.46 8.14 1skyB1 SER 49 HA 0.01 0.09 0.41 -0.75 4.49 4.25 1skyB1 SER 49 HB2 0.02 0.13 0.10 -0.04 3.95 4.15 1skyB1 SER 49 HB3 0.01 -0.03 0.09 -0.04 3.93 3.97 1skyB1 GLY 50 H 0.01 0.75 0.36 -0.55 8.43 9.01 1skyB1 GLY 50 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 1skyB1 GLY 50 HA3 0.01 0.15 0.69 -0.51 4.01 4.34 1skyB1 GLU 51 H 0.00 0.48 -0.03 -0.55 8.60 8.50 1skyB1 GLU 51 HA -0.00 0.11 0.48 -0.75 4.29 4.11 1skyB1 GLU 51 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.08 1skyB1 GLU 51 HB3 -0.01 -0.00 0.12 -0.04 1.99 2.05 1skyB1 GLU 51 HG2 -0.02 0.12 -0.29 -0.04 2.34 2.11 1skyB1 GLU 51 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 1skyB1 ALA 52 H -0.01 0.64 0.33 -0.55 8.40 8.82 1skyB1 ALA 52 HA 0.00 0.14 0.84 -0.75 4.34 4.56 1skyB1 ALA 52 HB3 0.00 -0.01 0.13 -0.04 1.41 1.48 1skyB1 VAL 53 H -0.04 0.75 0.41 -0.55 8.24 8.80 1skyB1 VAL 53 HA -0.08 0.14 0.85 -0.75 4.13 4.29 1skyB1 VAL 53 HB -0.18 0.06 -0.14 -0.04 2.12 1.82 1skyB1 VAL 53 HG13 -0.07 -0.00 -0.22 -0.04 0.97 0.64 1skyB1 VAL 53 HG23 -0.27 -0.01 -0.35 -0.04 0.95 0.28 1skyB1 GLU 54 H -0.13 0.70 0.19 -0.55 8.60 8.81 1skyB1 GLU 54 HA -0.04 0.19 1.06 -0.75 4.29 4.74 1skyB1 GLU 54 HB2 -0.01 -0.00 -0.18 -0.04 2.09 1.86 1skyB1 GLU 54 HB3 -0.03 0.01 0.02 -0.04 1.99 1.95 1skyB1 GLU 54 HG2 0.02 0.01 -0.27 -0.04 2.34 2.07 1skyB1 GLU 54 HG3 0.05 0.07 -0.20 -0.04 2.34 2.22 1skyB1 PHE 55 H 0.18 0.66 0.15 -0.55 8.34 8.78 1skyB1 PHE 55 HA 0.01 0.14 0.65 -0.75 4.62 4.67 1skyB1 PHE 55 HB2 0.02 -0.05 0.03 -0.04 3.15 3.10 1skyB1 PHE 55 HB3 0.02 -0.10 0.02 -0.04 3.06 2.96 1skyB1 PHE 55 HD2 0.02 0.10 -0.26 -0.04 7.28 7.10 1skyB1 PHE 55 HE2 0.02 -0.00 -0.28 -0.04 7.38 7.08 1skyB1 PHE 55 HZ 0.02 0.00 -0.29 -0.04 7.32 7.01 1skyB1 ALA 56 H 0.16 0.44 0.27 -0.55 8.40 8.72 1skyB1 ALA 56 HA 0.05 0.12 0.35 -0.75 4.34 4.11 1skyB1 ALA 56 HB3 0.06 -0.01 0.19 -0.04 1.41 1.61 1skyB1 ASN 57 H 0.10 0.05 -0.14 -0.55 8.53 7.99 1skyB1 ASN 57 HA 0.04 0.09 0.27 -0.75 4.76 4.40 1skyB1 ASN 57 HB2 0.02 0.03 0.07 -0.04 2.88 2.95 1skyB1 ASN 57 HB3 0.02 0.06 0.02 -0.04 2.79 2.86 1skyB1 ASN 57 HD21 -0.05 0.06 -0.12 -0.04 7.03 6.88 1skyB1 ASN 57 HD22 -0.02 -0.03 -0.11 -0.04 7.74 7.55 1skyB1 ALA 58 H 0.10 0.38 -1.08 -0.55 8.40 7.25 1skyB1 ALA 58 HA 0.06 0.15 0.19 -0.75 4.34 3.99 1skyB1 ALA 58 HB3 0.03 0.06 0.12 -0.04 1.41 1.58 1skyB1 VAL 59 H 0.15 -0.07 -0.19 -0.55 8.24 7.58 1skyB1 VAL 59 HA 0.08 0.16 0.66 -0.75 4.13 4.27 1skyB1 VAL 59 HB 0.10 -0.11 -0.05 -0.04 2.12 2.02 1skyB1 VAL 59 HG13 0.07 0.09 -0.18 -0.04 0.97 0.91 1skyB1 VAL 59 HG23 0.02 0.05 -0.11 -0.04 0.95 0.86 1skyB1 MET 60 H 0.10 0.13 0.11 -0.55 8.47 8.27 1skyB1 MET 60 HA 0.09 0.24 0.86 -0.75 4.52 4.96 1skyB1 MET 60 HB2 0.07 -0.03 0.10 -0.04 2.15 2.24 1skyB1 MET 60 HB3 0.06 0.02 0.09 -0.04 2.03 2.16 1skyB1 MET 60 HG2 0.04 0.01 0.02 -0.04 2.63 2.66 1skyB1 MET 60 HG3 0.03 0.03 0.01 -0.04 2.56 2.59 1skyB1 MET 60 HE3 0.00 0.02 -0.20 -0.04 2.10 1.88 1skyB1 GLY 61 H 0.05 0.69 0.37 -0.55 8.43 8.99 1skyB1 GLY 61 HA2 0.18 0.07 0.71 -0.51 4.01 4.46 1skyB1 GLY 61 HA3 0.25 -0.03 0.19 -0.51 4.01 3.90 1skyB1 MET 62 H 0.10 0.59 0.30 -0.55 8.47 8.91 1skyB1 MET 62 HA 0.03 0.29 0.99 -0.75 4.52 5.07 1skyB1 MET 62 HB2 0.05 0.03 -0.02 -0.04 2.15 2.17 1skyB1 MET 62 HB3 0.09 -0.01 0.13 -0.04 2.03 2.19 1skyB1 MET 62 HG2 0.06 -0.08 -0.48 -0.04 2.63 2.09 1skyB1 MET 62 HG3 0.04 0.06 -0.22 -0.04 2.56 2.40 1skyB1 MET 62 HE3 0.02 0.04 0.02 -0.04 2.10 2.14 1skyB1 ALA 63 H 0.01 0.67 0.16 -0.55 8.40 8.69 1skyB1 ALA 63 HA 0.02 0.13 0.75 -0.75 4.34 4.49 1skyB1 ALA 63 HB3 -0.00 -0.00 -0.03 -0.04 1.41 1.33 1skyB1 LEU 64 H 0.03 0.64 0.39 -0.55 8.37 8.89 1skyB1 LEU 64 HA 0.03 0.11 0.78 -0.75 4.35 4.52 1skyB1 LEU 64 HB2 0.02 0.01 0.13 -0.04 1.64 1.75 1skyB1 LEU 64 HB3 0.02 -0.01 -0.10 -0.04 1.64 1.51 1skyB1 LEU 64 HG 0.04 0.00 -0.03 -0.04 1.64 1.61 1skyB1 LEU 64 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 1skyB1 LEU 64 HD23 0.08 -0.01 -0.13 -0.04 0.89 0.80 1skyB1 ASN 65 H 0.02 0.24 0.25 -0.55 8.53 8.49 1skyB1 ASN 65 HA 0.01 0.24 1.01 -0.75 4.76 5.26 1skyB1 ASN 65 HB2 0.01 -0.10 0.26 -0.04 2.88 3.01 1skyB1 ASN 65 HB3 0.01 0.01 -0.06 -0.04 2.79 2.71 1skyB1 ASN 65 HD21 -0.01 0.08 -0.03 -0.04 7.03 7.03 1skyB1 ASN 65 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.69 1skyB1 LEU 66 H 0.01 0.24 0.04 -0.55 8.37 8.11 1skyB1 LEU 66 HA 0.01 0.17 0.82 -0.75 4.35 4.60 1skyB1 LEU 66 HB2 0.01 -0.03 0.18 -0.04 1.64 1.75 1skyB1 LEU 66 HB3 0.01 0.09 0.04 -0.04 1.64 1.74 1skyB1 LEU 66 HG 0.01 -0.04 -0.10 -0.04 1.64 1.46 1skyB1 LEU 66 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 1skyB1 LEU 66 HD23 0.01 -0.01 -0.46 -0.04 0.89 0.39 1skyB1 GLU 67 H 0.02 0.36 0.12 -0.55 8.60 8.55 1skyB1 GLU 67 HA 0.01 0.13 0.83 -0.75 4.29 4.50 1skyB1 GLU 67 HB2 0.02 0.13 0.00 -0.04 2.09 2.21 1skyB1 GLU 67 HB3 0.02 -0.13 0.02 -0.04 1.99 1.85 1skyB1 GLU 67 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 1skyB1 GLU 67 HG3 0.01 -0.07 -0.20 -0.04 2.34 2.04 1skyB1 GLU 68 H 0.01 0.11 0.14 -0.55 8.60 8.32 1skyB1 GLU 68 HA -0.00 0.12 0.23 -0.75 4.29 3.89 1skyB1 GLU 68 HB2 0.00 0.02 0.14 -0.04 2.09 2.21 1skyB1 GLU 68 HB3 0.00 -0.04 0.09 -0.04 1.99 2.00 1skyB1 GLU 68 HG2 -0.01 0.00 -0.16 -0.04 2.34 2.13 1skyB1 GLU 68 HG3 -0.01 0.03 0.09 -0.04 2.34 2.42 1skyB1 ASN 69 H 0.01 0.02 -0.26 -0.55 8.53 7.76 1skyB1 ASN 69 HA -0.03 0.24 0.93 -0.75 4.76 5.14 1skyB1 ASN 69 HB2 0.01 -0.03 0.02 -0.04 2.88 2.85 1skyB1 ASN 69 HB3 -0.05 -0.01 0.18 -0.04 2.79 2.87 1skyB1 ASN 69 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.92 1skyB1 ASN 69 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 1skyB1 ASN 70 H 0.03 0.55 -0.09 -0.55 8.53 8.48 1skyB1 ASN 70 HA 0.14 0.17 0.52 -0.75 4.76 4.83 1skyB1 ASN 70 HB2 0.08 -0.04 0.03 -0.04 2.88 2.91 1skyB1 ASN 70 HB3 0.16 0.16 -0.19 -0.04 2.79 2.88 1skyB1 ASN 70 HD21 0.02 0.00 -0.18 -0.04 7.03 6.83 1skyB1 ASN 70 HD22 0.03 0.02 -0.22 -0.04 7.74 7.53 1skyB1 VAL 71 H 0.05 0.36 0.25 -0.55 8.24 8.35 1skyB1 VAL 71 HA 0.02 0.26 1.10 -0.75 4.13 4.77 1skyB1 VAL 71 HB 0.02 -0.09 -0.05 -0.04 2.12 1.96 1skyB1 VAL 71 HG13 0.01 0.00 -0.22 -0.04 0.97 0.72 1skyB1 VAL 71 HG23 0.02 0.03 -0.33 -0.04 0.95 0.63 1skyB1 GLY 72 H 0.02 0.75 0.34 -0.55 8.43 9.00 1skyB1 GLY 72 HA2 0.02 0.20 0.87 -0.51 4.01 4.59 1skyB1 GLY 72 HA3 0.01 -0.04 0.47 -0.51 4.01 3.94 1skyB1 ILE 73 H 0.05 0.72 0.38 -0.55 8.25 8.85 1skyB1 ILE 73 HA 0.05 0.21 0.98 -0.75 4.18 4.67 1skyB1 ILE 73 HB 0.19 -0.02 -0.03 -0.04 1.89 1.99 1skyB1 ILE 73 HG12 -0.01 0.01 -0.35 -0.04 1.49 1.10 1skyB1 ILE 73 HG13 0.04 0.04 -0.42 -0.04 1.21 0.83 1skyB1 ILE 73 HG23 0.17 -0.01 -0.47 -0.04 0.93 0.57 1skyB1 ILE 73 HD13 -0.04 -0.02 -0.30 -0.04 0.88 0.48 1skyB1 VAL 74 H 0.08 0.68 0.34 -0.55 8.24 8.79 1skyB1 VAL 74 HA 0.04 0.16 0.87 -0.75 4.13 4.44 1skyB1 VAL 74 HB 0.09 -0.02 0.21 -0.04 2.12 2.36 1skyB1 VAL 74 HG13 0.08 0.01 -0.10 -0.04 0.97 0.92 1skyB1 VAL 74 HG23 0.01 0.00 -0.03 -0.04 0.95 0.89 1skyB1 ILE 75 H 0.04 0.66 0.32 -0.55 8.25 8.72 1skyB1 ILE 75 HA 0.21 0.06 0.67 -0.75 4.18 4.37 1skyB1 ILE 75 HB -0.01 0.04 0.14 -0.04 1.89 2.02 1skyB1 ILE 75 HG12 -0.25 -0.02 -0.20 -0.04 1.49 0.98 1skyB1 ILE 75 HG13 0.05 0.02 -0.22 -0.04 1.21 1.02 1skyB1 ILE 75 HG23 -0.03 -0.04 -0.27 -0.04 0.93 0.55 1skyB1 ILE 75 HD13 -0.18 -0.05 -0.33 -0.04 0.88 0.28 1skyB1 LEU 76 H 0.14 0.62 0.17 -0.55 8.37 8.75 1skyB1 LEU 76 HA 0.08 0.13 0.68 -0.75 4.35 4.49 1skyB1 LEU 76 HB2 0.08 -0.00 0.02 -0.04 1.64 1.70 1skyB1 LEU 76 HB3 0.07 -0.03 0.08 -0.04 1.64 1.72 1skyB1 LEU 76 HG 0.11 0.02 -0.15 -0.04 1.64 1.57 1skyB1 LEU 76 HD13 0.07 -0.00 -0.16 -0.04 0.93 0.79 1skyB1 LEU 76 HD23 0.11 0.01 -0.25 -0.04 0.89 0.72 1skyB1 GLY 77 H 0.07 0.37 -0.31 -0.55 8.43 8.01 1skyB1 GLY 77 HA2 0.05 0.02 0.37 -0.51 4.01 3.94 1skyB1 GLY 77 HA3 0.05 0.12 0.45 -0.51 4.01 4.11 1skyB1 PRO 78 HA -0.00 -0.00 0.50 -0.51 4.44 4.42 1skyB1 PRO 78 HB2 -0.03 0.01 0.15 -0.04 2.28 2.37 1skyB1 PRO 78 HB3 -0.05 0.01 0.10 -0.04 2.02 2.04 1skyB1 PRO 78 HG2 -0.00 0.10 0.10 -0.04 2.03 2.19 1skyB1 PRO 78 HG3 -0.00 0.05 0.11 -0.04 2.03 2.14 1skyB1 PRO 78 HD2 0.02 0.15 0.18 -0.04 3.68 3.98 1skyB1 PRO 78 HD3 0.02 0.15 0.25 -0.04 3.65 4.04 1skyB1 TYR 79 H -0.02 0.16 0.25 -0.55 8.29 8.13 1skyB1 TYR 79 HA -0.15 0.22 0.79 -0.75 4.56 4.66 1skyB1 TYR 79 HB2 -0.12 0.02 0.14 -0.04 3.06 3.06 1skyB1 TYR 79 HB3 -0.08 0.14 0.09 -0.04 2.98 3.08 1skyB1 TYR 79 HD2 -0.04 0.12 0.06 -0.04 7.15 7.25 1skyB1 TYR 79 HE2 -0.02 0.07 0.06 -0.04 6.85 6.92 1skyB1 THR 80 H -0.23 0.06 -0.17 -0.55 8.28 7.40 1skyB1 THR 80 HA -0.20 0.25 0.74 -0.75 4.39 4.43 1skyB1 THR 80 HB -0.15 0.07 0.06 -0.04 4.32 4.26 1skyB1 THR 80 HG23 -0.42 -0.01 0.00 -0.04 1.22 0.75 1skyB1 GLY 81 H -0.09 0.07 -0.17 -0.55 8.43 7.69 1skyB1 GLY 81 HA2 -0.04 0.13 0.47 -0.51 4.01 4.06 1skyB1 GLY 81 HA3 -0.04 0.02 0.24 -0.51 4.01 3.72 1skyB1 ILE 82 H -0.08 0.04 -0.53 -0.55 8.25 7.13 1skyB1 ILE 82 HA -0.03 0.05 0.66 -0.75 4.18 4.11 1skyB1 ILE 82 HB -0.15 0.08 -0.02 -0.04 1.89 1.76 1skyB1 ILE 82 HG12 -0.24 -0.06 -0.10 -0.04 1.49 1.05 1skyB1 ILE 82 HG13 -0.16 -0.12 -0.15 -0.04 1.21 0.74 1skyB1 ILE 82 HG23 -0.13 0.00 -0.12 -0.04 0.93 0.63 1skyB1 ILE 82 HD13 -0.75 0.00 -0.09 -0.04 0.88 -0.00 1skyB1 LYS 83 H 0.00 0.15 0.18 -0.55 8.42 8.20 1skyB1 LYS 83 HA -0.00 0.18 0.70 -0.75 4.32 4.45 1skyB1 LYS 83 HB2 0.01 -0.02 -0.01 -0.04 1.87 1.81 1skyB1 LYS 83 HB3 0.00 0.01 0.12 -0.04 1.79 1.88 1skyB1 LYS 83 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.41 1skyB1 LYS 83 HG3 -0.01 0.03 -0.45 -0.04 1.46 0.98 1skyB1 LYS 83 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 1skyB1 LYS 83 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.63 1skyB1 LYS 83 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1skyB1 LYS 83 HE3 -0.01 0.05 -0.06 -0.04 2.99 2.93 1skyB1 GLU 84 H 0.00 0.14 0.10 -0.55 8.60 8.30 1skyB1 GLU 84 HA 0.01 0.02 0.20 -0.75 4.29 3.76 1skyB1 GLU 84 HB2 -0.00 0.02 0.04 -0.04 2.09 2.10 1skyB1 GLU 84 HB3 -0.00 -0.05 0.11 -0.04 1.99 2.01 1skyB1 GLU 84 HG2 -0.01 0.02 -0.08 -0.04 2.34 2.24 1skyB1 GLU 84 HG3 -0.03 0.09 0.10 -0.04 2.34 2.46 1skyB1 GLY 85 H 0.01 0.59 0.24 -0.55 8.43 8.73 1skyB1 GLY 85 HA2 0.02 -0.01 0.40 -0.51 4.01 3.91 1skyB1 GLY 85 HA3 0.02 0.16 0.80 -0.51 4.01 4.48 1skyB1 ASP 86 H 0.04 0.41 -0.42 -0.55 8.40 7.88 1skyB1 ASP 86 HA 0.05 -0.00 0.45 -0.75 4.63 4.37 1skyB1 ASP 86 HB2 0.08 0.20 0.19 -0.04 2.71 3.14 1skyB1 ASP 86 HB3 0.15 -0.00 0.03 -0.04 2.70 2.83 1skyB1 GLU 87 H 0.06 0.04 0.29 -0.55 8.60 8.44 1skyB1 GLU 87 HA 0.03 0.28 0.83 -0.75 4.29 4.68 1skyB1 GLU 87 HB2 0.03 0.03 0.16 -0.04 2.09 2.26 1skyB1 GLU 87 HB3 0.03 -0.09 0.16 -0.04 1.99 2.05 1skyB1 GLU 87 HG2 0.00 -0.01 -0.25 -0.04 2.34 2.04 1skyB1 GLU 87 HG3 0.01 0.07 0.07 -0.04 2.34 2.46 1skyB1 VAL 88 H -0.01 0.72 0.30 -0.55 8.24 8.71 1skyB1 VAL 88 HA -0.14 0.18 0.85 -0.75 4.13 4.26 1skyB1 VAL 88 HB -0.11 -0.09 -0.13 -0.04 2.12 1.74 1skyB1 VAL 88 HG13 -0.61 0.00 -0.33 -0.04 0.97 -0.01 1skyB1 VAL 88 HG23 0.02 0.02 -0.43 -0.04 0.95 0.51 1skyB1 ARG 89 H -0.11 0.72 0.23 -0.55 8.46 8.75 1skyB1 ARG 89 HA -0.05 0.19 1.17 -0.75 4.34 4.90 1skyB1 ARG 89 HB2 -0.02 -0.10 -0.05 -0.04 1.90 1.69 1skyB1 ARG 89 HB3 -0.03 0.02 0.09 -0.04 1.80 1.84 1skyB1 ARG 89 HG2 -0.02 0.36 -0.00 -0.04 1.67 1.96 1skyB1 ARG 89 HG3 -0.02 0.07 0.18 -0.04 1.67 1.87 1skyB1 ARG 89 HD2 -0.01 -0.09 -0.01 -0.04 3.22 3.07 1skyB1 ARG 89 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 1skyB1 ARG 90 H -0.03 0.57 0.28 -0.55 8.46 8.71 1skyB1 ARG 90 HA -0.05 -0.01 0.56 -0.75 4.34 4.08 1skyB1 ARG 90 HB2 -0.02 0.10 0.14 -0.04 1.90 2.08 1skyB1 ARG 90 HB3 -0.02 -0.06 -0.00 -0.04 1.80 1.67 1skyB1 ARG 90 HG2 -0.03 -0.06 -0.05 -0.04 1.67 1.48 1skyB1 ARG 90 HG3 -0.02 -0.03 -0.08 -0.04 1.67 1.50 1skyB1 ARG 90 HD2 -0.01 -0.04 -0.22 -0.04 3.22 2.91 1skyB1 ARG 90 HD3 -0.01 0.07 0.00 -0.04 3.22 3.24 1skyB1 THR 91 H -0.03 0.05 0.29 -0.55 8.28 8.05 1skyB1 THR 91 HA -0.02 0.23 0.90 -0.75 4.39 4.75 1skyB1 THR 91 HB -0.01 -0.00 0.05 -0.04 4.32 4.32 1skyB1 THR 91 HG23 -0.02 0.00 -0.16 -0.04 1.22 1.00 1skyB1 GLY 92 H -0.02 -0.05 0.18 -0.55 8.43 8.00 1skyB1 GLY 92 HA2 -0.01 -0.00 0.28 -0.51 4.01 3.77 1skyB1 GLY 92 HA3 -0.01 0.19 0.57 -0.51 4.01 4.25 1skyB1 ARG 93 H -0.01 0.08 -0.02 -0.55 8.46 7.96 1skyB1 ARG 93 HA -0.01 0.19 0.88 -0.75 4.34 4.65 1skyB1 ARG 93 HB2 -0.01 -0.07 0.00 -0.04 1.90 1.78 1skyB1 ARG 93 HB3 -0.01 0.11 -0.03 -0.04 1.80 1.83 1skyB1 ARG 93 HG2 -0.01 0.03 -0.11 -0.04 1.67 1.53 1skyB1 ARG 93 HG3 -0.01 0.05 -0.76 -0.04 1.67 0.91 1skyB1 ARG 93 HD2 -0.01 -0.06 -0.11 -0.04 3.22 3.00 1skyB1 ARG 93 HD3 -0.01 0.01 -0.10 -0.04 3.22 3.08 1skyB1 ILE 94 H -0.01 0.15 0.05 -0.55 8.25 7.89 1skyB1 ILE 94 HA -0.01 0.03 0.31 -0.75 4.18 3.76 1skyB1 ILE 94 HB -0.01 -0.01 0.04 -0.04 1.89 1.86 1skyB1 ILE 94 HG12 -0.01 -0.05 -0.02 -0.04 1.49 1.37 1skyB1 ILE 94 HG13 -0.01 0.03 -0.01 -0.04 1.21 1.18 1skyB1 ILE 94 HG23 -0.01 0.06 -0.10 -0.04 0.93 0.83 1skyB1 ILE 94 HD13 -0.00 -0.01 -0.14 -0.04 0.88 0.68 1skyB1 MET 95 H -0.00 0.67 0.30 -0.55 8.47 8.89 1skyB1 MET 95 HA -0.00 -0.03 0.39 -0.75 4.52 4.13 1skyB1 MET 95 HB2 0.00 0.17 0.24 -0.04 2.15 2.51 1skyB1 MET 95 HB3 -0.02 -0.10 0.10 -0.04 2.03 1.97 1skyB1 MET 95 HG2 0.02 -0.04 0.01 -0.04 2.63 2.58 1skyB1 MET 95 HG3 0.02 -0.05 -0.02 -0.04 2.56 2.47 1skyB1 MET 95 HE3 0.02 -0.02 -0.00 -0.04 2.10 2.06 1skyB1 GLU 96 H -0.01 0.16 0.25 -0.55 8.60 8.46 1skyB1 GLU 96 HA -0.02 -0.01 0.88 -0.75 4.29 4.38 1skyB1 GLU 96 HB2 -0.02 0.03 -0.12 -0.04 2.09 1.94 1skyB1 GLU 96 HB3 -0.01 0.03 -0.21 -0.04 1.99 1.76 1skyB1 GLU 96 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 1skyB1 GLU 96 HG3 -0.01 -0.02 -0.23 -0.04 2.34 2.04 1skyB1 VAL 97 H -0.02 0.70 0.28 -0.55 8.24 8.64 1skyB1 VAL 97 HA -0.02 0.17 0.68 -0.75 4.13 4.20 1skyB1 VAL 97 HB -0.04 0.08 -0.05 -0.04 2.12 2.08 1skyB1 VAL 97 HG13 -0.02 -0.04 -0.18 -0.04 0.97 0.68 1skyB1 VAL 97 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.76 1skyB1 PRO 98 HA -0.05 0.09 0.51 -0.51 4.44 4.48 1skyB1 PRO 98 HB2 -0.05 -0.01 -0.05 -0.04 2.28 2.13 1skyB1 PRO 98 HB3 -0.03 0.03 0.08 -0.04 2.02 2.05 1skyB1 PRO 98 HG2 -0.04 -0.04 0.12 -0.04 2.03 2.03 1skyB1 PRO 98 HG3 -0.03 0.16 0.13 -0.04 2.03 2.25 1skyB1 PRO 98 HD2 -0.03 0.08 0.02 -0.04 3.68 3.71 1skyB1 PRO 98 HD3 -0.02 0.14 0.11 -0.04 3.65 3.84 1skyB1 VAL 99 H -0.10 0.54 0.34 -0.55 8.24 8.47 1skyB1 VAL 99 HA -0.22 0.18 0.87 -0.75 4.13 4.20 1skyB1 VAL 99 HB -0.13 -0.05 -0.16 -0.04 2.12 1.73 1skyB1 VAL 99 HG13 -0.49 -0.01 -0.02 -0.04 0.97 0.42 1skyB1 VAL 99 HG23 -0.07 0.06 -0.25 -0.04 0.95 0.64 1skyB1 GLY 100 H -0.54 0.33 0.17 -0.55 8.43 7.84 1skyB1 GLY 100 HA2 -0.89 0.08 0.28 -0.51 4.01 2.97 1skyB1 GLY 100 HA3 -0.25 0.03 0.66 -0.51 4.01 3.94 1skyB1 GLU 101 H -0.00 0.15 0.20 -0.55 8.60 8.40 1skyB1 GLU 101 HA 0.22 0.21 0.62 -0.75 4.29 4.59 1skyB1 GLU 101 HB2 0.07 0.02 0.08 -0.04 2.09 2.21 1skyB1 GLU 101 HB3 0.10 0.09 0.12 -0.04 1.99 2.26 1skyB1 GLU 101 HG2 0.18 -0.12 0.12 -0.04 2.34 2.47 1skyB1 GLU 101 HG3 0.14 0.03 0.06 -0.04 2.34 2.53 1skyB1 THR 102 H -0.01 0.02 -0.04 -0.55 8.28 7.71 1skyB1 THR 102 HA 0.01 0.13 0.25 -0.75 4.39 4.02 1skyB1 THR 102 HB -0.01 -0.02 -0.30 -0.04 4.32 3.94 1skyB1 THR 102 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.23 1skyB1 LEU 103 H 0.00 0.06 -0.85 -0.55 8.37 7.04 1skyB1 LEU 103 HA -0.01 0.04 0.45 -0.75 4.35 4.08 1skyB1 LEU 103 HB2 0.01 0.13 -0.06 -0.04 1.64 1.68 1skyB1 LEU 103 HB3 0.02 -0.03 -0.13 -0.04 1.64 1.46 1skyB1 LEU 103 HG -0.02 -0.05 -0.09 -0.04 1.64 1.44 1skyB1 LEU 103 HD13 -0.05 -0.00 -0.26 -0.04 0.93 0.58 1skyB1 LEU 103 HD23 -0.08 0.03 -0.01 -0.04 0.89 0.79 1skyB1 ILE 104 H 0.04 0.41 -0.15 -0.55 8.25 7.99 1skyB1 ILE 104 HA -0.00 -0.01 0.19 -0.75 4.18 3.60 1skyB1 ILE 104 HB -0.01 -0.01 0.04 -0.04 1.89 1.86 1skyB1 ILE 104 HG12 0.06 -0.13 0.14 -0.04 1.49 1.52 1skyB1 ILE 104 HG13 0.01 -0.03 0.15 -0.04 1.21 1.30 1skyB1 ILE 104 HG23 -0.04 0.07 -0.28 -0.04 0.93 0.64 1skyB1 ILE 104 HD13 -0.17 -0.00 -0.04 -0.04 0.88 0.62 1skyB1 GLY 105 H -0.05 0.79 0.44 -0.55 8.43 9.06 1skyB1 GLY 105 HA2 -0.07 -0.15 0.50 -0.51 4.01 3.79 1skyB1 GLY 105 HA3 -0.04 0.04 0.46 -0.51 4.01 3.96 1skyB1 ARG 106 H -0.02 0.53 -0.13 -0.55 8.46 8.29 1skyB1 ARG 106 HA -0.02 0.11 0.98 -0.75 4.34 4.67 1skyB1 ARG 106 HB2 -0.01 0.07 0.06 -0.04 1.90 1.97 1skyB1 ARG 106 HB3 -0.01 -0.20 -0.00 -0.04 1.80 1.55 1skyB1 ARG 106 HG2 -0.01 0.30 -0.28 -0.04 1.67 1.64 1skyB1 ARG 106 HG3 -0.01 -0.04 -0.02 -0.04 1.67 1.56 1skyB1 ARG 106 HD2 -0.01 0.13 -0.33 -0.04 3.22 2.97 1skyB1 ARG 106 HD3 -0.01 0.04 -0.09 -0.04 3.22 3.11 1skyB1 VAL 107 H -0.01 0.10 0.17 -0.55 8.24 7.95 1skyB1 VAL 107 HA 0.00 0.32 0.97 -0.75 4.13 4.67 1skyB1 VAL 107 HB -0.00 -0.12 0.19 -0.04 2.12 2.15 1skyB1 VAL 107 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 1skyB1 VAL 107 HG23 -0.00 0.02 -0.11 -0.04 0.95 0.82 1skyB1 VAL 108 H -0.00 0.74 0.27 -0.55 8.24 8.69 1skyB1 VAL 108 HA -0.00 0.03 0.97 -0.75 4.13 4.38 1skyB1 VAL 108 HB -0.01 -0.00 -0.30 -0.04 2.12 1.77 1skyB1 VAL 108 HG13 -0.01 -0.02 -0.39 -0.04 0.97 0.51 1skyB1 VAL 108 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.75 1skyB1 ASN 109 H -0.00 0.64 0.22 -0.55 8.53 8.84 1skyB1 ASN 109 HA -0.01 0.22 0.80 -0.75 4.76 5.02 1skyB1 ASN 109 HB2 0.00 0.05 0.23 -0.04 2.88 3.13 1skyB1 ASN 109 HB3 0.00 -0.00 0.14 -0.04 2.79 2.89 1skyB1 ASN 109 HD21 0.01 0.03 0.04 -0.04 7.03 7.08 1skyB1 ASN 109 HD22 0.01 0.00 0.06 -0.04 7.74 7.77 1skyB1 PRO 110 HA -0.03 0.10 0.24 -0.51 4.44 4.24 1skyB1 PRO 110 HB2 -0.03 0.05 -0.05 -0.04 2.28 2.22 1skyB1 PRO 110 HB3 -0.05 -0.01 0.03 -0.04 2.02 1.96 1skyB1 PRO 110 HG2 0.00 0.02 0.08 -0.04 2.03 2.09 1skyB1 PRO 110 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1skyB1 PRO 110 HD2 -0.00 0.05 0.28 -0.04 3.68 3.97 1skyB1 PRO 110 HD3 -0.02 0.22 0.07 -0.04 3.65 3.88 1skyB1 LEU 111 H -0.00 0.00 -0.49 -0.55 8.37 7.34 1skyB1 LEU 111 HA -0.01 0.23 0.60 -0.75 4.35 4.42 1skyB1 LEU 111 HB2 0.01 -0.07 0.07 -0.04 1.64 1.61 1skyB1 LEU 111 HB3 0.01 0.05 0.20 -0.04 1.64 1.86 1skyB1 LEU 111 HG 0.02 -0.07 -0.04 -0.04 1.64 1.51 1skyB1 LEU 111 HD13 0.03 -0.00 0.06 -0.04 0.93 0.98 1skyB1 LEU 111 HD23 0.01 0.03 -0.00 -0.04 0.89 0.89 1skyB1 GLY 112 H -0.02 0.49 -0.38 -0.55 8.43 7.97 1skyB1 GLY 112 HA2 -0.02 0.02 0.22 -0.51 4.01 3.71 1skyB1 GLY 112 HA3 -0.02 0.11 0.42 -0.51 4.01 4.01 1skyB1 GLN 113 H -0.00 -0.05 -0.45 -0.55 8.47 7.42 1skyB1 GLN 113 HA -0.00 0.18 0.70 -0.75 4.36 4.49 1skyB1 GLN 113 HB2 0.00 -0.16 0.10 -0.04 2.15 2.05 1skyB1 GLN 113 HB3 0.00 0.08 0.05 -0.04 2.02 2.11 1skyB1 GLN 113 HG2 0.00 0.06 0.01 -0.04 2.40 2.44 1skyB1 GLN 113 HG3 0.00 0.10 -0.11 -0.04 2.39 2.34 1skyB1 GLN 113 HE21 0.02 -0.03 0.05 -0.04 6.97 6.97 1skyB1 GLN 113 HE22 0.01 0.06 0.03 -0.04 7.69 7.76 1skyB1 PRO 114 HA -0.01 0.10 0.56 -0.51 4.44 4.58 1skyB1 PRO 114 HB2 -0.00 -0.16 0.03 -0.04 2.28 2.10 1skyB1 PRO 114 HB3 -0.01 0.12 0.05 -0.04 2.02 2.15 1skyB1 PRO 114 HG2 -0.00 -0.06 0.01 -0.04 2.03 1.94 1skyB1 PRO 114 HG3 -0.00 0.15 -0.04 -0.04 2.03 2.09 1skyB1 PRO 114 HD2 -0.00 0.05 0.25 -0.04 3.68 3.94 1skyB1 PRO 114 HD3 -0.01 0.23 0.24 -0.04 3.65 4.07 1skyB1 VAL 115 H -0.00 0.74 0.52 -0.55 8.24 8.95 1skyB1 VAL 115 HA 0.00 0.18 0.81 -0.75 4.13 4.37 1skyB1 VAL 115 HB 0.00 -0.05 0.10 -0.04 2.12 2.13 1skyB1 VAL 115 HG13 0.00 0.03 -0.14 -0.04 0.97 0.82 1skyB1 VAL 115 HG23 0.00 0.02 -0.32 -0.04 0.95 0.62 1skyB1 ASP 116 H -0.00 0.16 0.29 -0.55 8.40 8.30 1skyB1 ASP 116 HA -0.00 0.12 0.62 -0.75 4.63 4.62 1skyB1 ASP 116 HB2 -0.01 0.09 0.11 -0.04 2.71 2.86 1skyB1 ASP 116 HB3 -0.01 -0.02 0.19 -0.04 2.70 2.83 1skyB1 GLY 117 H -0.00 0.02 -0.21 -0.55 8.43 7.68 1skyB1 GLY 117 HA2 -0.00 0.01 0.20 -0.51 4.01 3.71 1skyB1 GLY 117 HA3 -0.00 0.17 0.45 -0.51 4.01 4.12 1skyB1 LEU 118 H -0.01 0.03 -0.13 -0.55 8.37 7.72 1skyB1 LEU 118 HA -0.01 0.18 0.74 -0.75 4.35 4.51 1skyB1 LEU 118 HB2 -0.01 0.03 0.06 -0.04 1.64 1.69 1skyB1 LEU 118 HB3 -0.01 0.04 0.18 -0.04 1.64 1.81 1skyB1 LEU 118 HG -0.01 -0.11 -0.13 -0.04 1.64 1.35 1skyB1 LEU 118 HD13 -0.01 0.03 0.02 -0.04 0.93 0.92 1skyB1 LEU 118 HD23 -0.01 0.01 -0.23 -0.04 0.89 0.63 1skyB1 GLY 119 H -0.00 -0.07 -0.55 -0.55 8.43 7.26 1skyB1 GLY 119 HA2 -0.00 -0.02 0.27 -0.51 4.01 3.74 1skyB1 GLY 119 HA3 -0.00 0.20 0.61 -0.51 4.01 4.31 1skyB1 PRO 120 HA -0.00 0.01 0.36 -0.51 4.44 4.30 1skyB1 PRO 120 HB2 -0.00 0.09 -0.10 -0.04 2.28 2.22 1skyB1 PRO 120 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.07 1skyB1 PRO 120 HG2 -0.00 0.05 -0.01 -0.04 2.03 2.03 1skyB1 PRO 120 HG3 -0.00 0.02 0.03 -0.04 2.03 2.04 1skyB1 PRO 120 HD2 -0.00 0.12 0.19 -0.04 3.68 3.95 1skyB1 PRO 120 HD3 -0.00 0.08 0.16 -0.04 3.65 3.85 1skyB1 VAL 121 H -0.01 0.15 0.15 -0.55 8.24 7.99 1skyB1 VAL 121 HA -0.01 0.19 0.66 -0.75 4.13 4.22 1skyB1 VAL 121 HB -0.02 0.02 0.19 -0.04 2.12 2.27 1skyB1 VAL 121 HG13 -0.02 0.01 -0.32 -0.04 0.97 0.59 1skyB1 VAL 121 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 1skyB1 GLU 122 H -0.01 0.25 -0.02 -0.55 8.60 8.28 1skyB1 GLU 122 HA -0.01 0.14 0.69 -0.75 4.29 4.36 1skyB1 GLU 122 HB2 -0.00 -0.01 0.18 -0.04 2.09 2.22 1skyB1 GLU 122 HB3 -0.00 -0.00 0.07 -0.04 1.99 2.01 1skyB1 GLU 122 HG2 -0.00 -0.00 -0.08 -0.04 2.34 2.22 1skyB1 GLU 122 HG3 -0.00 0.08 -0.17 -0.04 2.34 2.20 1skyB1 THR 123 H -0.02 0.39 0.01 -0.55 8.28 8.12 1skyB1 THR 123 HA -0.02 0.06 0.87 -0.75 4.39 4.55 1skyB1 THR 123 HB -0.05 0.17 -0.05 -0.04 4.32 4.35 1skyB1 THR 123 HG23 -0.07 -0.04 -0.36 -0.04 1.22 0.71 1skyB1 THR 124 H -0.01 0.02 0.22 -0.55 8.28 7.96 1skyB1 THR 124 HA -0.00 0.21 0.91 -0.75 4.39 4.75 1skyB1 THR 124 HB 0.01 0.01 -0.03 -0.04 4.32 4.27 1skyB1 THR 124 HG23 0.03 -0.00 0.08 -0.04 1.22 1.29 1skyB1 GLU 125 H 0.01 -0.00 0.23 -0.55 8.60 8.29 1skyB1 GLU 125 HA 0.02 0.16 0.80 -0.75 4.29 4.51 1skyB1 GLU 125 HB2 0.10 0.03 0.08 -0.04 2.09 2.26 1skyB1 GLU 125 HB3 0.09 0.08 0.05 -0.04 1.99 2.16 1skyB1 GLU 125 HG2 0.05 0.04 -0.00 -0.04 2.34 2.38 1skyB1 GLU 125 HG3 0.08 -0.10 0.04 -0.04 2.34 2.31 1skyB1 THR 126 H 0.01 0.24 0.21 -0.55 8.28 8.20 1skyB1 THR 126 HA -0.03 0.11 0.87 -0.75 4.39 4.58 1skyB1 THR 126 HB -0.01 -0.02 -0.06 -0.04 4.32 4.19 1skyB1 THR 126 HG23 -0.02 0.03 -0.27 -0.04 1.22 0.92 1skyB1 ARG 127 H -0.02 0.57 0.22 -0.55 8.46 8.67 1skyB1 ARG 127 HA -0.00 0.18 0.81 -0.75 4.34 4.57 1skyB1 ARG 127 HB2 0.01 -0.04 -0.24 -0.04 1.90 1.59 1skyB1 ARG 127 HB3 -0.02 -0.03 -0.10 -0.04 1.80 1.62 1skyB1 ARG 127 HG2 -0.01 0.22 -0.11 -0.04 1.67 1.72 1skyB1 ARG 127 HG3 -0.00 -0.02 0.04 -0.04 1.67 1.64 1skyB1 ARG 127 HD2 0.01 -0.06 -0.14 -0.04 3.22 2.99 1skyB1 ARG 127 HD3 -0.01 -0.03 -0.08 -0.04 3.22 3.05 1skyB1 PRO 128 HA -0.02 0.12 0.71 -0.51 4.44 4.74 1skyB1 PRO 128 HB2 -0.02 0.11 -0.06 -0.04 2.28 2.27 1skyB1 PRO 128 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.97 1skyB1 PRO 128 HG2 -0.02 0.05 -0.00 -0.04 2.03 2.02 1skyB1 PRO 128 HG3 -0.01 -0.00 0.04 -0.04 2.03 2.02 1skyB1 PRO 128 HD2 -0.01 0.11 0.20 -0.04 3.68 3.94 1skyB1 PRO 128 HD3 -0.01 0.11 0.10 -0.04 3.65 3.80 1skyB1 ILE 129 H -0.03 0.52 0.17 -0.55 8.25 8.36 1skyB1 ILE 129 HA -0.03 0.06 0.15 -0.75 4.18 3.61 1skyB1 ILE 129 HB -0.06 -0.00 0.01 -0.04 1.89 1.79 1skyB1 ILE 129 HG12 -0.02 0.01 -0.23 -0.04 1.49 1.21 1skyB1 ILE 129 HG13 -0.03 0.00 -0.40 -0.04 1.21 0.75 1skyB1 ILE 129 HG23 -0.09 -0.03 -0.31 -0.04 0.93 0.46 1skyB1 ILE 129 HD13 -0.03 -0.02 -0.15 -0.04 0.88 0.65 1skyB1 GLU 130 H -0.08 0.10 -0.08 -0.55 8.60 8.00 1skyB1 GLU 130 HA -0.16 0.14 0.77 -0.75 4.29 4.28 1skyB1 GLU 130 HB2 -0.12 -0.06 0.09 -0.04 2.09 1.95 1skyB1 GLU 130 HB3 -0.09 -0.00 -0.05 -0.04 1.99 1.81 1skyB1 GLU 130 HG2 -0.47 -0.01 -0.06 -0.04 2.34 1.76 1skyB1 GLU 130 HG3 -0.21 -0.05 -0.04 -0.04 2.34 1.99 1skyB1 SER 131 H -0.06 0.29 0.08 -0.55 8.46 8.23 1skyB1 SER 131 HA -0.03 0.06 0.65 -0.75 4.49 4.42 1skyB1 SER 131 HB2 -0.02 0.14 -0.27 -0.04 3.95 3.75 1skyB1 SER 131 HB3 -0.02 0.05 -0.10 -0.04 3.93 3.82 1skyB1 ARG 132 H -0.01 0.08 0.08 -0.55 8.46 8.05 1skyB1 ARG 132 HA 0.00 0.04 0.55 -0.75 4.34 4.17 1skyB1 ARG 132 HB2 -0.00 -0.05 0.10 -0.04 1.90 1.91 1skyB1 ARG 132 HB3 0.00 0.09 -0.09 -0.04 1.80 1.76 1skyB1 ARG 132 HG2 0.02 0.01 0.05 -0.04 1.67 1.71 1skyB1 ARG 132 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 1skyB1 ARG 132 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 1skyB1 ARG 132 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 1skyB1 ALA 133 H 0.01 0.03 0.10 -0.55 8.40 7.99 1skyB1 ALA 133 HA -0.00 0.20 0.59 -0.75 4.34 4.37 1skyB1 ALA 133 HB3 0.00 0.07 -0.17 -0.04 1.41 1.27 1skyB1 PRO 134 HA 0.00 -0.11 0.37 -0.51 4.44 4.19 1skyB1 PRO 134 HB2 -0.00 0.07 -0.03 -0.04 2.28 2.28 1skyB1 PRO 134 HB3 0.00 -0.01 -0.03 -0.04 2.02 1.94 1skyB1 PRO 134 HG2 -0.00 0.06 -0.03 -0.04 2.03 2.01 1skyB1 PRO 134 HG3 -0.00 0.01 0.03 -0.04 2.03 2.03 1skyB1 PRO 134 HD2 -0.01 0.27 0.12 -0.04 3.68 4.02 1skyB1 PRO 134 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 1skyB1 GLY 135 H 0.00 0.02 0.14 -0.55 8.43 8.05 1skyB1 GLY 135 HA2 0.01 0.18 0.46 -0.51 4.01 4.14 1skyB1 GLY 135 HA3 0.01 -0.11 0.40 -0.51 4.01 3.80 1skyB1 VAL 136 H 0.01 0.11 0.17 -0.55 8.24 7.99 1skyB1 VAL 136 HA 0.01 0.20 0.42 -0.75 4.13 4.01 1skyB1 VAL 136 HB 0.01 -0.08 0.13 -0.04 2.12 2.14 1skyB1 VAL 136 HG13 0.01 0.01 -0.08 -0.04 0.97 0.88 1skyB1 VAL 136 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 1skyB1 MET 137 H 0.01 -0.03 -0.06 -0.55 8.47 7.85 1skyB1 MET 137 HA 0.01 0.23 0.64 -0.75 4.52 4.65 1skyB1 MET 137 HB2 0.01 -0.01 0.03 -0.04 2.15 2.13 1skyB1 MET 137 HB3 0.01 0.04 0.08 -0.04 2.03 2.12 1skyB1 MET 137 HG2 0.01 -0.10 0.02 -0.04 2.63 2.52 1skyB1 MET 137 HG3 0.01 0.02 0.02 -0.04 2.56 2.56 1skyB1 MET 137 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1skyB1 ASP 138 H 0.01 -0.07 -0.39 -0.55 8.40 7.40 1skyB1 ASP 138 HA 0.01 0.04 0.31 -0.75 4.63 4.24 1skyB1 ASP 138 HB2 0.00 0.14 -0.04 -0.04 2.71 2.77 1skyB1 ASP 138 HB3 0.00 0.08 0.11 -0.04 2.70 2.85 1skyB1 ARG 139 H 0.01 0.08 -0.99 -0.55 8.46 7.00 1skyB1 ARG 139 HA 0.01 0.24 1.15 -0.75 4.34 4.98 1skyB1 ARG 139 HB2 0.01 0.01 -0.08 -0.04 1.90 1.79 1skyB1 ARG 139 HB3 0.00 0.04 0.08 -0.04 1.80 1.87 1skyB1 ARG 139 HG2 -0.00 -0.04 -0.22 -0.04 1.67 1.37 1skyB1 ARG 139 HG3 0.00 -0.20 -0.57 -0.04 1.67 0.86 1skyB1 ARG 139 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.07 1skyB1 ARG 139 HD3 0.00 -0.05 -0.07 -0.04 3.22 3.06 1skyB1 ARG 140 H 0.01 0.77 0.23 -0.55 8.46 8.91 1skyB1 ARG 140 HA 0.03 -0.00 0.64 -0.75 4.34 4.25 1skyB1 ARG 140 HB2 0.04 -0.12 -0.01 -0.04 1.90 1.77 1skyB1 ARG 140 HB3 0.04 0.16 -0.24 -0.04 1.80 1.72 1skyB1 ARG 140 HG2 0.12 0.28 -0.22 -0.04 1.67 1.81 1skyB1 ARG 140 HG3 0.10 -0.13 0.06 -0.04 1.67 1.66 1skyB1 ARG 140 HD2 0.08 -0.13 0.06 -0.04 3.22 3.18 1skyB1 ARG 140 HD3 0.12 0.00 0.02 -0.04 3.22 3.32 1skyB1 SER 141 H 0.05 0.04 0.11 -0.55 8.46 8.11 1skyB1 SER 141 HA 0.02 0.02 0.42 -0.75 4.49 4.19 1skyB1 SER 141 HB2 0.10 0.00 0.00 -0.04 3.95 4.01 1skyB1 SER 141 HB3 0.05 0.06 0.07 -0.04 3.93 4.06 1skyB1 VAL 142 H -0.02 0.03 0.14 -0.55 8.24 7.84 1skyB1 VAL 142 HA -0.24 0.16 0.53 -0.75 4.13 3.83 1skyB1 VAL 142 HB -0.11 0.02 -0.22 -0.04 2.12 1.76 1skyB1 VAL 142 HG13 -0.07 0.02 -0.21 -0.04 0.97 0.67 1skyB1 VAL 142 HG23 -0.03 -0.03 -0.19 -0.04 0.95 0.66 1skyB1 HIS 143 H -0.53 -0.04 0.23 -0.55 8.41 7.53 1skyB1 HIS 143 HA -0.00 0.39 0.69 -0.75 4.63 4.95 1skyB1 HIS 143 HB2 0.00 -0.03 0.01 -0.04 3.26 3.20 1skyB1 HIS 143 HB3 0.00 -0.00 -0.03 -0.04 3.20 3.12 1skyB1 HIS 143 HD2 0.00 0.13 -0.19 -0.04 6.97 6.86 1skyB1 HIS 143 HE1 0.02 -0.01 0.04 -0.04 7.75 7.76 1skyB1 GLU 144 H -0.38 -0.01 0.24 -0.55 8.60 7.90 1skyB1 GLU 144 HA 0.07 0.10 0.58 -0.75 4.29 4.29 1skyB1 GLU 144 HB2 -0.09 -0.05 0.21 -0.04 2.09 2.12 1skyB1 GLU 144 HB3 0.02 0.04 0.17 -0.04 1.99 2.18 1skyB1 GLU 144 HG2 0.11 0.01 0.10 -0.04 2.34 2.52 1skyB1 GLU 144 HG3 0.21 -0.06 0.14 -0.04 2.34 2.58 1skyB1 PRO 145 HA -0.02 0.07 0.65 -0.51 4.44 4.64 1skyB1 PRO 145 HB2 -0.00 -0.12 -0.09 -0.04 2.28 2.02 1skyB1 PRO 145 HB3 0.00 0.14 -0.36 -0.04 2.02 1.76 1skyB1 PRO 145 HG2 0.00 -0.10 -0.20 -0.04 2.03 1.69 1skyB1 PRO 145 HG3 0.01 -0.07 -0.02 -0.04 2.03 1.91 1skyB1 PRO 145 HD2 0.02 -0.04 0.23 -0.04 3.68 3.86 1skyB1 PRO 145 HD3 0.03 0.44 0.28 -0.04 3.65 4.36 1skyB1 LEU 146 H -0.01 0.46 0.11 -0.55 8.37 8.37 1skyB1 LEU 146 HA -0.02 0.12 0.56 -0.75 4.35 4.25 1skyB1 LEU 146 HB2 -0.04 -0.01 -0.45 -0.04 1.64 1.10 1skyB1 LEU 146 HB3 -0.02 -0.04 -0.11 -0.04 1.64 1.43 1skyB1 LEU 146 HG -0.02 0.06 -0.12 -0.04 1.64 1.51 1skyB1 LEU 146 HD13 -0.02 -0.02 -0.21 -0.04 0.93 0.63 1skyB1 LEU 146 HD23 -0.00 0.00 -0.39 -0.04 0.89 0.45 1skyB1 GLN 147 H -0.01 0.22 -0.02 -0.55 8.47 8.11 1skyB1 GLN 147 HA -0.01 0.02 0.76 -0.75 4.36 4.38 1skyB1 GLN 147 HB2 -0.02 0.11 0.16 -0.04 2.15 2.37 1skyB1 GLN 147 HB3 -0.02 -0.08 0.06 -0.04 2.02 1.94 1skyB1 GLN 147 HG2 -0.01 0.06 -0.06 -0.04 2.40 2.34 1skyB1 GLN 147 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.34 1skyB1 GLN 147 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1skyB1 GLN 147 HE22 -0.00 0.09 -0.06 -0.04 7.69 7.68 1skyB1 THR 148 H 0.00 0.19 0.12 -0.55 8.28 8.04 1skyB1 THR 148 HA 0.01 0.23 0.47 -0.75 4.39 4.34 1skyB1 THR 148 HB 0.01 -0.06 0.02 -0.04 4.32 4.25 1skyB1 THR 148 HG23 0.02 -0.04 -0.06 -0.04 1.22 1.10 1skyB1 GLY 149 H -0.00 0.02 -0.25 -0.55 8.43 7.64 1skyB1 GLY 149 HA2 -0.02 0.22 0.25 -0.51 4.01 3.95 1skyB1 GLY 149 HA3 -0.01 0.13 0.27 -0.51 4.01 3.88 1skyB1 ILE 150 H 0.00 0.00 -0.89 -0.55 8.25 6.82 1skyB1 ILE 150 HA 0.00 0.21 0.70 -0.75 4.18 4.34 1skyB1 ILE 150 HB 0.01 -0.08 0.03 -0.04 1.89 1.81 1skyB1 ILE 150 HG12 0.01 0.04 -0.17 -0.04 1.49 1.32 1skyB1 ILE 150 HG13 0.01 0.33 -0.26 -0.04 1.21 1.25 1skyB1 ILE 150 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.80 1skyB1 ILE 150 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.81 1skyB1 LYS 151 H 0.01 0.36 0.01 -0.55 8.42 8.24 1skyB1 LYS 151 HA 0.02 -0.02 0.24 -0.75 4.32 3.81 1skyB1 LYS 151 HB2 0.02 0.14 0.13 -0.04 1.87 2.12 1skyB1 LYS 151 HB3 0.02 0.03 -0.06 -0.04 1.79 1.74 1skyB1 LYS 151 HG2 0.04 -0.08 -0.02 -0.04 1.46 1.36 1skyB1 LYS 151 HG3 0.03 0.02 0.07 -0.04 1.46 1.54 1skyB1 LYS 151 HD2 0.04 0.04 -0.05 -0.04 1.69 1.69 1skyB1 LYS 151 HD3 0.13 -0.10 -0.01 -0.04 1.68 1.65 1skyB1 LYS 151 HE2 0.06 0.03 0.07 -0.04 2.99 3.12 1skyB1 LYS 151 HE3 0.08 -0.12 0.04 -0.04 2.99 2.95 1skyB1 ALA 152 H 0.01 0.29 -0.09 -0.55 8.40 8.05 1skyB1 ALA 152 HA 0.01 0.05 0.28 -0.75 4.34 3.93 1skyB1 ALA 152 HB3 0.01 0.02 0.01 -0.04 1.41 1.40 1skyB1 ILE 153 H 0.01 0.30 -0.41 -0.55 8.25 7.60 1skyB1 ILE 153 HA 0.02 0.09 0.54 -0.75 4.18 4.07 1skyB1 ILE 153 HB 0.01 0.04 0.04 -0.04 1.89 1.94 1skyB1 ILE 153 HG12 0.02 0.04 -0.11 -0.04 1.49 1.39 1skyB1 ILE 153 HG13 0.01 -0.10 -0.15 -0.04 1.21 0.94 1skyB1 ILE 153 HG23 0.02 0.02 -0.23 -0.04 0.93 0.70 1skyB1 ILE 153 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.76 1skyB1 ASP 154 H 0.01 0.38 -0.05 -0.55 8.40 8.19 1skyB1 ASP 154 HA 0.01 0.05 0.29 -0.75 4.63 4.23 1skyB1 ASP 154 HB2 0.01 0.09 -0.06 -0.04 2.71 2.70 1skyB1 ASP 154 HB3 0.01 0.00 -0.03 -0.04 2.70 2.64 1skyB1 ALA 155 H 0.01 0.31 -0.37 -0.55 8.40 7.81 1skyB1 ALA 155 HA 0.01 0.11 0.67 -0.75 4.34 4.38 1skyB1 ALA 155 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.34 1skyB1 LEU 156 H 0.01 0.22 -0.11 -0.55 8.37 7.95 1skyB1 LEU 156 HA 0.01 0.17 0.70 -0.75 4.35 4.48 1skyB1 LEU 156 HB2 0.01 0.21 0.13 -0.04 1.64 1.95 1skyB1 LEU 156 HB3 0.01 -0.02 0.02 -0.04 1.64 1.62 1skyB1 LEU 156 HG 0.01 -0.07 -0.03 -0.04 1.64 1.51 1skyB1 LEU 156 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.83 1skyB1 LEU 156 HD23 0.01 0.01 -0.17 -0.04 0.89 0.69 1skyB1 VAL 157 H 0.01 0.30 -0.03 -0.55 8.24 7.98 1skyB1 VAL 157 HA 0.02 0.22 0.87 -0.75 4.13 4.49 1skyB1 VAL 157 HB 0.02 -0.10 0.10 -0.04 2.12 2.11 1skyB1 VAL 157 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.73 1skyB1 VAL 157 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 1skyB1 PRO 158 HA 0.01 -0.03 0.28 -0.51 4.44 4.19 1skyB1 PRO 158 HB2 0.01 -0.12 -0.17 -0.04 2.28 1.95 1skyB1 PRO 158 HB3 0.01 0.11 0.02 -0.04 2.02 2.11 1skyB1 PRO 158 HG2 0.01 -0.09 -0.09 -0.04 2.03 1.82 1skyB1 PRO 158 HG3 0.01 0.07 -0.13 -0.04 2.03 1.93 1skyB1 PRO 158 HD2 0.01 0.30 -0.49 -0.04 3.68 3.46 1skyB1 PRO 158 HD3 0.01 0.21 -0.52 -0.04 3.65 3.31 1skyB1 ILE 159 H -0.00 0.19 0.12 -0.55 8.25 8.00 1skyB1 ILE 159 HA -0.01 0.13 0.71 -0.75 4.18 4.26 1skyB1 ILE 159 HB -0.00 -0.01 0.04 -0.04 1.89 1.87 1skyB1 ILE 159 HG12 0.01 0.06 -0.19 -0.04 1.49 1.33 1skyB1 ILE 159 HG13 0.01 0.12 -0.27 -0.04 1.21 1.02 1skyB1 ILE 159 HG23 -0.01 0.00 -0.21 -0.04 0.93 0.67 1skyB1 ILE 159 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.69 1skyB1 GLY 160 H -0.02 0.14 -0.04 -0.55 8.43 7.96 1skyB1 GLY 160 HA2 -0.04 0.15 0.82 -0.51 4.01 4.43 1skyB1 GLY 160 HA3 -0.04 0.08 0.06 -0.51 4.01 3.59 1skyB1 ARG 161 H -0.10 0.64 0.01 -0.55 8.46 8.46 1skyB1 ARG 161 HA -0.11 -0.08 0.34 -0.75 4.34 3.73 1skyB1 ARG 161 HB2 -0.22 -0.01 0.16 -0.04 1.90 1.78 1skyB1 ARG 161 HB3 -0.35 0.05 -0.04 -0.04 1.80 1.41 1skyB1 ARG 161 HG2 -0.17 -0.02 -0.05 -0.04 1.67 1.39 1skyB1 ARG 161 HG3 -0.09 -0.03 -0.16 -0.04 1.67 1.35 1skyB1 ARG 161 HD2 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1skyB1 ARG 161 HD3 -0.14 0.00 0.02 -0.04 3.22 3.06 1skyB1 GLY 162 H -0.09 0.05 0.13 -0.55 8.43 7.97 1skyB1 GLY 162 HA2 -0.07 0.24 0.07 -0.51 4.01 3.74 1skyB1 GLY 162 HA3 -0.09 0.14 0.58 -0.51 4.01 4.13 1skyB1 GLN 163 H -0.06 0.22 0.17 -0.55 8.47 8.26 1skyB1 GLN 163 HA -0.03 0.20 0.77 -0.75 4.36 4.54 1skyB1 GLN 163 HB2 -0.03 -0.00 -0.02 -0.04 2.15 2.06 1skyB1 GLN 163 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.97 1skyB1 GLN 163 HG2 -0.02 -0.07 -0.04 -0.04 2.40 2.24 1skyB1 GLN 163 HG3 -0.01 -0.00 0.10 -0.04 2.39 2.43 1skyB1 GLN 163 HE21 0.00 0.03 0.03 -0.04 6.97 6.99 1skyB1 GLN 163 HE22 -0.00 0.10 -0.05 -0.04 7.69 7.70 1skyB1 ARG 164 H -0.02 0.16 0.17 -0.55 8.46 8.22 1skyB1 ARG 164 HA -0.03 0.30 0.98 -0.75 4.34 4.83 1skyB1 ARG 164 HB2 -0.03 -0.13 0.29 -0.04 1.90 1.99 1skyB1 ARG 164 HB3 -0.04 -0.04 0.09 -0.04 1.80 1.76 1skyB1 ARG 164 HG2 -0.05 -0.05 0.03 -0.04 1.67 1.56 1skyB1 ARG 164 HG3 -0.04 0.02 -0.37 -0.04 1.67 1.24 1skyB1 ARG 164 HD2 -0.04 -0.17 0.01 -0.04 3.22 2.98 1skyB1 ARG 164 HD3 -0.04 0.46 0.15 -0.04 3.22 3.75 1skyB1 GLU 165 H -0.01 0.56 0.18 -0.55 8.60 8.79 1skyB1 GLU 165 HA 0.00 0.28 0.86 -0.75 4.29 4.68 1skyB1 GLU 165 HB2 0.00 -0.04 -0.10 -0.04 2.09 1.91 1skyB1 GLU 165 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 1skyB1 GLU 165 HG2 0.02 -0.01 -0.17 -0.04 2.34 2.13 1skyB1 GLU 165 HG3 0.02 -0.05 -0.31 -0.04 2.34 1.95 1skyB1 LEU 166 H -0.00 0.51 0.23 -0.55 8.37 8.56 1skyB1 LEU 166 HA 0.01 0.13 0.71 -0.75 4.35 4.44 1skyB1 LEU 166 HB2 -0.02 0.03 0.08 -0.04 1.64 1.69 1skyB1 LEU 166 HB3 -0.01 0.08 0.16 -0.04 1.64 1.83 1skyB1 LEU 166 HG -0.04 -0.08 -0.56 -0.04 1.64 0.92 1skyB1 LEU 166 HD13 -0.03 0.03 -0.20 -0.04 0.93 0.69 1skyB1 LEU 166 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.63 1skyB1 ILE 167 H 0.08 0.67 0.27 -0.55 8.25 8.72 1skyB1 ILE 167 HA -0.04 0.18 0.98 -0.75 4.18 4.55 1skyB1 ILE 167 HB -0.12 -0.10 0.03 -0.04 1.89 1.66 1skyB1 ILE 167 HG12 0.25 0.18 0.01 -0.04 1.49 1.90 1skyB1 ILE 167 HG13 -0.05 -0.17 -0.00 -0.04 1.21 0.94 1skyB1 ILE 167 HG23 0.02 0.02 -0.13 -0.04 0.93 0.81 1skyB1 ILE 167 HD13 0.30 0.01 -0.09 -0.04 0.88 1.05 1skyB1 ILE 168 H -0.15 0.67 0.24 -0.55 8.25 8.45 1skyB1 ILE 168 HA -0.16 0.15 1.01 -0.75 4.18 4.42 1skyB1 ILE 168 HB -0.13 0.02 -0.14 -0.04 1.89 1.60 1skyB1 ILE 168 HG12 -0.24 -0.08 -0.13 -0.04 1.49 1.00 1skyB1 ILE 168 HG13 -0.12 0.05 0.08 -0.04 1.21 1.17 1skyB1 ILE 168 HG23 -0.39 0.02 -0.10 -0.04 0.93 0.42 1skyB1 ILE 168 HD13 -0.10 0.01 -0.12 -0.04 0.88 0.63 1skyB1 GLY 169 H -0.18 0.58 0.40 -0.55 8.43 8.69 1skyB1 GLY 169 HA2 -0.23 0.08 0.37 -0.51 4.01 3.71 1skyB1 GLY 169 HA3 -0.15 0.11 0.55 -0.51 4.01 4.02 1skyB1 ASP 170 H -0.02 0.21 0.17 -0.55 8.40 8.22 1skyB1 ASP 170 HA -0.02 0.24 0.61 -0.75 4.63 4.71 1skyB1 ASP 170 HB2 0.01 0.06 -0.05 -0.04 2.71 2.68 1skyB1 ASP 170 HB3 0.02 -0.00 0.16 -0.04 2.70 2.83 1skyB1 ARG 171 H -0.02 0.15 0.16 -0.55 8.46 8.21 1skyB1 ARG 171 HA -0.07 -0.05 0.47 -0.75 4.34 3.94 1skyB1 ARG 171 HB2 -0.01 0.01 0.12 -0.04 1.90 1.98 1skyB1 ARG 171 HB3 0.00 0.03 0.17 -0.04 1.80 1.95 1skyB1 ARG 171 HG2 -0.01 0.06 -0.39 -0.04 1.67 1.29 1skyB1 ARG 171 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.59 1skyB1 ARG 171 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 1skyB1 ARG 171 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1skyB1 GLN 172 H -0.13 0.01 0.23 -0.55 8.47 8.02 1skyB1 GLN 172 HA -0.28 -0.06 0.37 -0.75 4.36 3.63 1skyB1 GLN 172 HB2 -0.02 -0.07 -0.17 -0.04 2.15 1.85 1skyB1 GLN 172 HB3 -0.01 0.31 0.37 -0.04 2.02 2.66 1skyB1 GLN 172 HG2 -0.30 0.05 0.17 -0.04 2.40 2.29 1skyB1 GLN 172 HG3 -0.21 -0.06 0.10 -0.04 2.39 2.17 1skyB1 GLN 172 HE21 0.33 0.02 0.01 -0.04 6.97 7.29 1skyB1 GLN 172 HE22 0.28 0.02 0.01 -0.04 7.69 7.96 1skyB1 THR 173 H -0.30 0.03 0.05 -0.55 8.28 7.51 1skyB1 THR 173 HA -0.59 0.30 0.73 -0.75 4.39 4.07 1skyB1 THR 173 HB -0.10 0.01 -0.08 -0.04 4.32 4.11 1skyB1 THR 173 HG23 -0.06 -0.01 -0.24 -0.04 1.22 0.86 1skyB1 GLY 174 H -0.37 -0.09 -0.04 -0.55 8.43 7.38 1skyB1 GLY 174 HA2 -0.13 -0.02 0.25 -0.51 4.01 3.60 1skyB1 GLY 174 HA3 -0.05 0.26 0.56 -0.51 4.01 4.26 1skyB1 LYS 175 H -0.23 -0.01 -0.04 -0.55 8.42 7.59 1skyB1 LYS 175 HA -0.31 0.21 0.34 -0.75 4.32 3.81 1skyB1 LYS 175 HB2 -0.43 -0.13 0.05 -0.04 1.87 1.33 1skyB1 LYS 175 HB3 -1.11 0.11 -0.08 -0.04 1.79 0.66 1skyB1 LYS 175 HG2 -0.35 0.12 -0.25 -0.04 1.46 0.94 1skyB1 LYS 175 HG3 -0.25 -0.07 -0.20 -0.04 1.46 0.89 1skyB1 LYS 175 HD2 -0.35 0.01 -0.12 -0.04 1.69 1.19 1skyB1 LYS 175 HD3 -0.22 0.04 -0.15 -0.04 1.68 1.32 1skyB1 LYS 175 HE2 -0.18 0.13 -0.14 -0.04 2.99 2.76 1skyB1 LYS 175 HE3 -0.22 -0.16 -0.03 -0.04 2.99 2.54 1skyB1 THR 176 H -0.12 -0.00 -0.08 -0.55 8.28 7.52 1skyB1 THR 176 HA 0.36 0.13 0.26 -0.75 4.39 4.39 1skyB1 THR 176 HB 0.04 -0.05 0.03 -0.04 4.32 4.30 1skyB1 THR 176 HG23 0.13 0.03 -0.15 -0.04 1.22 1.20 1skyB1 SER 177 H -0.03 -0.02 -0.33 -0.55 8.46 7.53 1skyB1 SER 177 HA -0.01 0.07 0.29 -0.75 4.49 4.08 1skyB1 SER 177 HB2 -0.07 0.06 -0.02 -0.04 3.95 3.87 1skyB1 SER 177 HB3 -0.08 0.03 0.05 -0.04 3.93 3.89 1skyB1 VAL 178 H -0.03 0.41 -0.24 -0.55 8.24 7.83 1skyB1 VAL 178 HA 0.01 -0.00 0.24 -0.75 4.13 3.63 1skyB1 VAL 178 HB -0.02 0.10 0.08 -0.04 2.12 2.25 1skyB1 VAL 178 HG13 0.03 0.01 -0.19 -0.04 0.97 0.77 1skyB1 VAL 178 HG23 -0.02 0.04 0.01 -0.04 0.95 0.94 1skyB1 ALA 179 H 0.16 0.33 -0.23 -0.55 8.40 8.12 1skyB1 ALA 179 HA 0.13 0.06 0.34 -0.75 4.34 4.12 1skyB1 ALA 179 HB3 0.34 0.01 0.02 -0.04 1.41 1.74 1skyB1 ILE 180 H 0.06 0.38 -0.29 -0.55 8.25 7.86 1skyB1 ILE 180 HA -0.03 0.03 0.36 -0.75 4.18 3.79 1skyB1 ILE 180 HB 0.02 0.04 0.20 -0.04 1.89 2.10 1skyB1 ILE 180 HG12 -0.02 0.12 -0.16 -0.04 1.49 1.38 1skyB1 ILE 180 HG13 -0.04 -0.07 -0.10 -0.04 1.21 0.96 1skyB1 ILE 180 HG23 0.04 -0.00 -0.19 -0.04 0.93 0.73 1skyB1 ILE 180 HD13 -0.26 -0.00 -0.13 -0.04 0.88 0.45 1skyB1 ASP 181 H 0.03 0.52 0.03 -0.55 8.40 8.43 1skyB1 ASP 181 HA 0.06 0.02 0.29 -0.75 4.63 4.24 1skyB1 ASP 181 HB2 0.02 0.06 0.07 -0.04 2.71 2.82 1skyB1 ASP 181 HB3 0.03 0.07 -0.11 -0.04 2.70 2.65 1skyB1 THR 182 H 0.04 0.53 -0.23 -0.55 8.28 8.06 1skyB1 THR 182 HA 0.03 0.13 0.26 -0.75 4.39 4.05 1skyB1 THR 182 HB 0.06 0.07 0.03 -0.04 4.32 4.44 1skyB1 THR 182 HG23 0.03 -0.03 -0.18 -0.04 1.22 1.00 1skyB1 ILE 183 H 0.05 0.49 -0.31 -0.55 8.25 7.94 1skyB1 ILE 183 HA 0.11 0.01 0.40 -0.75 4.18 3.94 1skyB1 ILE 183 HB 0.02 0.09 0.14 -0.04 1.89 2.10 1skyB1 ILE 183 HG12 0.09 -0.03 -0.05 -0.04 1.49 1.45 1skyB1 ILE 183 HG13 0.06 0.14 -0.02 -0.04 1.21 1.35 1skyB1 ILE 183 HG23 0.09 -0.02 -0.22 -0.04 0.93 0.74 1skyB1 ILE 183 HD13 0.04 -0.04 -0.17 -0.04 0.88 0.68 1skyB1 ILE 184 H 0.05 0.54 -0.08 -0.55 8.25 8.21 1skyB1 ILE 184 HA 0.17 0.03 0.31 -0.75 4.18 3.93 1skyB1 ILE 184 HB 0.06 0.12 0.17 -0.04 1.89 2.20 1skyB1 ILE 184 HG12 -0.05 0.02 -0.00 -0.04 1.49 1.41 1skyB1 ILE 184 HG13 -0.03 0.04 -0.03 -0.04 1.21 1.16 1skyB1 ILE 184 HG23 0.13 0.01 -0.08 -0.04 0.93 0.95 1skyB1 ILE 184 HD13 -0.12 -0.05 -0.15 -0.04 0.88 0.52 1skyB1 ASN 185 H 0.04 0.61 -0.25 -0.55 8.53 8.39 1skyB1 ASN 185 HA -0.00 -0.02 0.32 -0.75 4.76 4.30 1skyB1 ASN 185 HB2 0.01 -0.06 -0.09 -0.04 2.88 2.70 1skyB1 ASN 185 HB3 0.00 0.19 -0.08 -0.04 2.79 2.86 1skyB1 ASN 185 HD21 -0.04 -0.16 -0.08 -0.04 7.03 6.72 1skyB1 ASN 185 HD22 -0.03 0.07 0.02 -0.04 7.74 7.76 1skyB1 GLN 186 H -0.02 0.52 -0.95 -0.55 8.47 7.47 1skyB1 GLN 186 HA -0.14 0.01 0.83 -0.75 4.36 4.31 1skyB1 GLN 186 HB2 -0.16 0.17 0.11 -0.04 2.15 2.23 1skyB1 GLN 186 HB3 -0.20 -0.10 0.12 -0.04 2.02 1.80 1skyB1 GLN 186 HG2 0.03 0.33 0.05 -0.04 2.40 2.76 1skyB1 GLN 186 HG3 0.01 -0.17 -0.09 -0.04 2.39 2.11 1skyB1 GLN 186 HE21 -0.01 0.08 -0.17 -0.04 6.97 6.83 1skyB1 GLN 186 HE22 0.01 0.46 -0.09 -0.04 7.69 8.03 1skyB1 LYS 187 H -0.15 0.09 -0.17 -0.55 8.42 7.63 1skyB1 LYS 187 HA -0.49 0.22 0.83 -0.75 4.32 4.13 1skyB1 LYS 187 HB2 -0.01 0.16 0.16 -0.04 1.87 2.14 1skyB1 LYS 187 HB3 -0.05 -0.12 0.05 -0.04 1.79 1.63 1skyB1 LYS 187 HG2 -0.04 -0.02 0.13 -0.04 1.46 1.49 1skyB1 LYS 187 HG3 0.13 0.12 0.14 -0.04 1.46 1.81 1skyB1 LYS 187 HD2 -0.01 -0.09 -0.01 -0.04 1.69 1.53 1skyB1 LYS 187 HD3 0.02 -0.05 0.05 -0.04 1.68 1.66 1skyB1 LYS 187 HE2 0.02 -0.11 0.04 -0.04 2.99 2.90 1skyB1 LYS 187 HE3 0.08 0.22 0.12 -0.04 2.99 3.37 1skyB1 ASP 188 H -0.11 -0.01 -0.01 -0.55 8.40 7.72 1skyB1 ASP 188 HA -0.07 0.06 0.47 -0.75 4.63 4.34 1skyB1 ASP 188 HB2 -0.06 -0.08 0.14 -0.04 2.71 2.67 1skyB1 ASP 188 HB3 -0.05 -0.03 0.01 -0.04 2.70 2.59 1skyB1 GLN 189 H -0.09 0.00 -0.05 -0.55 8.47 7.78 1skyB1 GLN 189 HA -0.05 0.03 0.38 -0.75 4.36 3.96 1skyB1 GLN 189 HB2 -0.07 0.03 0.02 -0.04 2.15 2.09 1skyB1 GLN 189 HB3 -0.03 0.05 -0.08 -0.04 2.02 1.91 1skyB1 GLN 189 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.32 1skyB1 GLN 189 HG3 -0.02 0.02 0.03 -0.04 2.39 2.38 1skyB1 GLN 189 HE21 -0.03 -0.09 0.02 -0.04 6.97 6.83 1skyB1 GLN 189 HE22 -0.02 0.02 0.00 -0.04 7.69 7.65 1skyB1 ASN 190 H -0.03 0.08 0.07 -0.55 8.53 8.10 1skyB1 ASN 190 HA -0.09 0.25 0.78 -0.75 4.76 4.96 1skyB1 ASN 190 HB2 -0.06 -0.07 0.19 -0.04 2.88 2.90 1skyB1 ASN 190 HB3 -0.08 -0.02 0.24 -0.04 2.79 2.89 1skyB1 ASN 190 HD21 -0.05 -0.02 0.02 -0.04 7.03 6.94 1skyB1 ASN 190 HD22 -0.08 -0.02 0.05 -0.04 7.74 7.65 1skyB1 MET 191 H -0.13 0.52 0.04 -0.55 8.47 8.36 1skyB1 MET 191 HA 0.02 0.28 0.84 -0.75 4.52 4.90 1skyB1 MET 191 HB2 -0.11 0.11 -0.00 -0.04 2.15 2.11 1skyB1 MET 191 HB3 -0.01 -0.07 -0.11 -0.04 2.03 1.80 1skyB1 MET 191 HG2 -0.01 -0.07 -0.42 -0.04 2.63 2.09 1skyB1 MET 191 HG3 -0.02 -0.05 -0.16 -0.04 2.56 2.29 1skyB1 MET 191 HE3 -0.02 -0.02 -0.19 -0.04 2.10 1.84 1skyB1 ILE 192 H 0.01 0.44 0.30 -0.55 8.25 8.45 1skyB1 ILE 192 HA -0.00 0.32 1.09 -0.75 4.18 4.84 1skyB1 ILE 192 HB -0.15 -0.07 0.21 -0.04 1.89 1.84 1skyB1 ILE 192 HG12 -0.25 0.10 0.03 -0.04 1.49 1.32 1skyB1 ILE 192 HG13 -0.26 -0.00 -0.08 -0.04 1.21 0.83 1skyB1 ILE 192 HG23 -0.34 0.00 -0.08 -0.04 0.93 0.47 1skyB1 ILE 192 HD13 -1.37 -0.03 -0.01 -0.04 0.88 -0.57 1skyB1 CYS 193 H 0.21 0.34 0.06 -0.55 8.50 8.56 1skyB1 CYS 193 HA 0.07 0.10 0.71 -0.75 4.58 4.70 1skyB1 CYS 193 HB2 0.14 0.01 0.04 -0.04 2.97 3.12 1skyB1 CYS 193 HB3 0.09 -0.10 0.03 -0.04 2.97 2.95 1skyB1 ILE 194 H 0.04 0.37 0.31 -0.55 8.25 8.42 1skyB1 ILE 194 HA 0.04 0.17 0.84 -0.75 4.18 4.48 1skyB1 ILE 194 HB 0.01 -0.06 0.21 -0.04 1.89 2.01 1skyB1 ILE 194 HG12 0.09 0.10 -0.16 -0.04 1.49 1.49 1skyB1 ILE 194 HG13 0.09 0.18 -0.19 -0.04 1.21 1.25 1skyB1 ILE 194 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.65 1skyB1 ILE 194 HD13 0.12 -0.01 -0.15 -0.04 0.88 0.80 1skyB1 TYR 195 H 0.10 0.62 0.30 -0.55 8.29 8.76 1skyB1 TYR 195 HA -0.10 0.17 1.06 -0.75 4.56 4.94 1skyB1 TYR 195 HB2 -0.05 0.04 -0.07 -0.04 3.06 2.94 1skyB1 TYR 195 HB3 -0.05 0.04 0.15 -0.04 2.98 3.07 1skyB1 TYR 195 HD2 -0.06 0.04 -0.10 -0.04 7.15 6.99 1skyB1 TYR 195 HE2 -0.01 -0.06 -0.10 -0.04 6.85 6.64 1skyB1 VAL 196 H -0.45 0.85 0.30 -0.55 8.24 8.40 1skyB1 VAL 196 HA -0.26 0.40 1.06 -0.75 4.13 4.58 1skyB1 VAL 196 HB -0.28 -0.13 0.14 -0.04 2.12 1.81 1skyB1 VAL 196 HG13 -0.17 0.03 -0.25 -0.04 0.97 0.54 1skyB1 VAL 196 HG23 -0.17 0.06 -0.17 -0.04 0.95 0.63 1skyB1 ALA 197 H -0.36 0.42 0.08 -0.55 8.40 7.99 1skyB1 ALA 197 HA -0.36 0.10 0.84 -0.75 4.34 4.17 1skyB1 ALA 197 HB3 -0.10 -0.03 0.04 -0.04 1.41 1.28 1skyB1 ILE 198 H -0.16 0.67 0.20 -0.55 8.25 8.42 1skyB1 ILE 198 HA -0.07 0.13 0.85 -0.75 4.18 4.33 1skyB1 ILE 198 HB -0.08 0.15 0.18 -0.04 1.89 2.09 1skyB1 ILE 198 HG12 -0.15 0.12 -0.07 -0.04 1.49 1.35 1skyB1 ILE 198 HG13 -0.16 -0.09 -0.37 -0.04 1.21 0.56 1skyB1 ILE 198 HG23 -0.03 -0.00 -0.06 -0.04 0.93 0.79 1skyB1 ILE 198 HD13 -0.20 0.03 -0.21 -0.04 0.88 0.45 1skyB1 GLY 199 H -0.01 0.73 0.23 -0.55 8.43 8.83 1skyB1 GLY 199 HA2 0.02 0.07 0.29 -0.51 4.01 3.88 1skyB1 GLY 199 HA3 0.02 -0.00 0.31 -0.51 4.01 3.83 1skyB1 GLN 200 H -0.00 0.13 -0.81 -0.55 8.47 7.24 1skyB1 GLN 200 HA 0.03 0.09 0.44 -0.75 4.36 4.17 1skyB1 GLN 200 HB2 0.03 0.02 -0.21 -0.04 2.15 1.95 1skyB1 GLN 200 HB3 0.06 -0.09 -0.00 -0.04 2.02 1.95 1skyB1 GLN 200 HG2 0.01 0.24 -0.17 -0.04 2.40 2.44 1skyB1 GLN 200 HG3 0.05 -0.01 -0.06 -0.04 2.39 2.33 1skyB1 GLN 200 HE21 0.06 -0.08 -0.05 -0.04 6.97 6.85 1skyB1 GLN 200 HE22 0.04 0.13 -0.15 -0.04 7.69 7.67 1skyB1 LYS 201 H 0.04 0.15 0.14 -0.55 8.42 8.19 1skyB1 LYS 201 HA 0.03 0.12 0.74 -0.75 4.32 4.45 1skyB1 LYS 201 HB2 0.03 -0.02 0.21 -0.04 1.87 2.05 1skyB1 LYS 201 HB3 0.02 -0.07 0.07 -0.04 1.79 1.77 1skyB1 LYS 201 HG2 0.02 0.06 0.05 -0.04 1.46 1.56 1skyB1 LYS 201 HG3 0.02 0.07 -0.03 -0.04 1.46 1.49 1skyB1 LYS 201 HD2 0.02 0.09 0.02 -0.04 1.69 1.78 1skyB1 LYS 201 HD3 0.03 -0.03 0.05 -0.04 1.68 1.69 1skyB1 LYS 201 HE2 0.02 -0.12 0.04 -0.04 2.99 2.89 1skyB1 LYS 201 HE3 0.02 0.05 0.03 -0.04 2.99 3.04 1skyB1 GLU 202 H 0.02 0.21 0.16 -0.55 8.60 8.45 1skyB1 GLU 202 HA 0.03 0.09 0.30 -0.75 4.29 3.95 1skyB1 GLU 202 HB2 0.02 -0.01 0.14 -0.04 2.09 2.20 1skyB1 GLU 202 HB3 0.02 0.03 0.03 -0.04 1.99 2.02 1skyB1 GLU 202 HG2 0.01 0.09 -0.03 -0.04 2.34 2.38 1skyB1 GLU 202 HG3 0.02 0.00 -0.03 -0.04 2.34 2.29 1skyB1 SER 203 H 0.02 0.05 -0.28 -0.55 8.46 7.70 1skyB1 SER 203 HA 0.02 0.13 0.36 -0.75 4.49 4.24 1skyB1 SER 203 HB2 0.02 0.02 -0.01 -0.04 3.95 3.94 1skyB1 SER 203 HB3 0.02 0.11 0.05 -0.04 3.93 4.06 1skyB1 THR 204 H 0.03 0.05 -0.12 -0.55 8.28 7.69 1skyB1 THR 204 HA 0.02 0.05 0.36 -0.75 4.39 4.08 1skyB1 THR 204 HB 0.05 0.04 0.14 -0.04 4.32 4.51 1skyB1 THR 204 HG23 0.05 0.00 -0.08 -0.04 1.22 1.15 1skyB1 VAL 205 H 0.05 0.48 -0.23 -0.55 8.24 7.99 1skyB1 VAL 205 HA 0.08 -0.01 0.33 -0.75 4.13 3.78 1skyB1 VAL 205 HB 0.04 0.11 0.11 -0.04 2.12 2.34 1skyB1 VAL 205 HG13 0.09 0.01 -0.15 -0.04 0.97 0.87 1skyB1 VAL 205 HG23 0.08 0.00 -0.20 -0.04 0.95 0.80 1skyB1 ALA 206 H 0.02 0.72 -0.02 -0.55 8.40 8.57 1skyB1 ALA 206 HA -0.00 0.01 0.31 -0.75 4.34 3.91 1skyB1 ALA 206 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 1skyB1 THR 207 H 0.01 0.51 -0.06 -0.55 8.28 8.19 1skyB1 THR 207 HA -0.01 0.04 0.34 -0.75 4.39 4.01 1skyB1 THR 207 HB 0.01 -0.02 0.04 -0.04 4.32 4.31 1skyB1 THR 207 HG23 0.01 0.05 0.01 -0.04 1.22 1.25 1skyB1 VAL 208 H -0.02 0.65 -0.16 -0.55 8.24 8.15 1skyB1 VAL 208 HA -0.07 -0.02 0.42 -0.75 4.13 3.70 1skyB1 VAL 208 HB -0.10 0.15 0.20 -0.04 2.12 2.33 1skyB1 VAL 208 HG13 -0.43 -0.01 -0.20 -0.04 0.97 0.29 1skyB1 VAL 208 HG23 -0.05 -0.02 -0.03 -0.04 0.95 0.80 1skyB1 VAL 209 H -0.06 0.71 0.05 -0.55 8.24 8.39 1skyB1 VAL 209 HA -0.10 -0.01 0.28 -0.75 4.13 3.54 1skyB1 VAL 209 HB -0.04 -0.04 0.02 -0.04 2.12 2.03 1skyB1 VAL 209 HG13 -0.01 0.13 -0.02 -0.04 0.97 1.03 1skyB1 VAL 209 HG23 -0.04 0.00 -0.09 -0.04 0.95 0.78 1skyB1 GLU 210 H -0.04 0.37 -0.57 -0.55 8.60 7.81 1skyB1 GLU 210 HA -0.04 0.07 0.56 -0.75 4.29 4.13 1skyB1 GLU 210 HB2 -0.02 0.15 0.11 -0.04 2.09 2.30 1skyB1 GLU 210 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.91 1skyB1 GLU 210 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.29 1skyB1 GLU 210 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.23 1skyB1 THR 211 H -0.07 0.61 0.10 -0.55 8.28 8.37 1skyB1 THR 211 HA -0.07 0.05 0.55 -0.75 4.39 4.17 1skyB1 THR 211 HB -0.18 -0.04 0.10 -0.04 4.32 4.16 1skyB1 THR 211 HG23 -0.04 0.07 0.15 -0.04 1.22 1.35 1skyB1 LEU 212 H -0.12 0.45 -0.32 -0.55 8.37 7.84 1skyB1 LEU 212 HA -0.15 0.06 0.36 -0.75 4.35 3.87 1skyB1 LEU 212 HB2 -0.12 0.13 0.07 -0.04 1.64 1.69 1skyB1 LEU 212 HB3 -0.14 -0.05 -0.11 -0.04 1.64 1.29 1skyB1 LEU 212 HG -0.19 -0.01 -0.20 -0.04 1.64 1.20 1skyB1 LEU 212 HD13 -0.15 -0.00 -0.18 -0.04 0.93 0.56 1skyB1 LEU 212 HD23 -0.15 -0.02 -0.12 -0.04 0.89 0.56 1skyB1 ALA 213 H -0.06 0.47 -0.11 -0.55 8.40 8.15 1skyB1 ALA 213 HA -0.05 -0.05 0.34 -0.75 4.34 3.82 1skyB1 ALA 213 HB3 -0.03 0.04 0.14 -0.04 1.41 1.52 1skyB1 LYS 214 H 0.01 0.35 -0.33 -0.55 8.42 7.90 1skyB1 LYS 214 HA -0.01 -0.01 0.37 -0.75 4.32 3.92 1skyB1 LYS 214 HB2 0.22 0.16 0.17 -0.04 1.87 2.38 1skyB1 LYS 214 HB3 0.01 -0.03 0.02 -0.04 1.79 1.74 1skyB1 LYS 214 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.41 1skyB1 LYS 214 HG3 0.00 0.18 0.11 -0.04 1.46 1.71 1skyB1 LYS 214 HD2 0.03 -0.03 0.04 -0.04 1.69 1.69 1skyB1 LYS 214 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1skyB1 LYS 214 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1skyB1 LYS 214 HE3 -0.00 0.02 -0.09 -0.04 2.99 2.87 1skyB1 HIS 215 H 0.28 0.43 -0.16 -0.55 8.41 8.41 1skyB1 HIS 215 HA -0.05 0.08 0.55 -0.75 4.63 4.45 1skyB1 HIS 215 HB2 -0.07 0.02 0.13 -0.04 3.26 3.30 1skyB1 HIS 215 HB3 -0.03 -0.01 0.18 -0.04 3.20 3.29 1skyB1 HIS 215 HD2 -0.05 0.07 0.07 -0.04 6.97 7.02 1skyB1 HIS 215 HE1 -0.24 -0.09 0.01 -0.04 7.75 7.39 1skyB1 GLY 216 H 0.01 0.42 -0.79 -0.55 8.43 7.53 1skyB1 GLY 216 HA2 -0.02 0.00 0.32 -0.51 4.01 3.81 1skyB1 GLY 216 HA3 0.02 -0.00 0.43 -0.51 4.01 3.95 1skyB1 ALA 217 H -0.09 0.27 -0.12 -0.55 8.40 7.92 1skyB1 ALA 217 HA -0.47 0.29 0.88 -0.75 4.34 4.29 1skyB1 ALA 217 HB3 -0.19 -0.00 -0.13 -0.04 1.41 1.05 1skyB1 PRO 218 HA -0.23 0.05 0.50 -0.51 4.44 4.26 1skyB1 PRO 218 HB2 -0.09 0.08 0.03 -0.04 2.28 2.26 1skyB1 PRO 218 HB3 -0.09 0.05 0.15 -0.04 2.02 2.08 1skyB1 PRO 218 HG2 -0.08 0.06 0.01 -0.04 2.03 1.98 1skyB1 PRO 218 HG3 -0.12 -0.00 -0.07 -0.04 2.03 1.79 1skyB1 PRO 218 HD2 -0.10 0.18 0.02 -0.04 3.68 3.73 1skyB1 PRO 218 HD3 -0.13 0.09 -0.48 -0.04 3.65 3.09 1skyB1 ASP 219 H -0.24 0.06 -1.10 -0.55 8.40 6.58 1skyB1 ASP 219 HA -0.04 0.09 0.47 -0.75 4.63 4.40 1skyB1 ASP 219 HB2 0.09 0.13 -0.07 -0.04 2.71 2.82 1skyB1 ASP 219 HB3 0.05 0.00 0.03 -0.04 2.70 2.74 1skyB1 TYR 220 H -0.58 0.50 -0.05 -0.55 8.29 7.60 1skyB1 TYR 220 HA -0.08 0.15 0.81 -0.75 4.56 4.69 1skyB1 TYR 220 HB2 -0.07 0.11 0.41 -0.04 3.06 3.47 1skyB1 TYR 220 HB3 -0.06 0.01 0.05 -0.04 2.98 2.95 1skyB1 TYR 220 HD2 -0.03 -0.20 -0.04 -0.04 7.15 6.84 1skyB1 TYR 220 HE2 -0.02 0.09 0.07 -0.04 6.85 6.95 1skyB1 THR 221 H -0.24 0.07 -0.02 -0.55 8.28 7.54 1skyB1 THR 221 HA -0.03 0.55 1.08 -0.75 4.39 5.24 1skyB1 THR 221 HB -0.20 -0.13 -0.11 -0.04 4.32 3.83 1skyB1 THR 221 HG23 -0.03 -0.02 -0.26 -0.04 1.22 0.88 1skyB1 ILE 222 H 0.01 0.51 0.31 -0.55 8.25 8.53 1skyB1 ILE 222 HA -0.00 0.22 0.89 -0.75 4.18 4.54 1skyB1 ILE 222 HB 0.03 -0.11 -0.09 -0.04 1.89 1.69 1skyB1 ILE 222 HG12 0.06 0.13 -0.08 -0.04 1.49 1.56 1skyB1 ILE 222 HG13 0.13 0.00 -0.11 -0.04 1.21 1.19 1skyB1 ILE 222 HG23 0.01 0.04 -0.11 -0.04 0.93 0.84 1skyB1 ILE 222 HD13 0.08 -0.01 -0.38 -0.04 0.88 0.53 1skyB1 VAL 223 H 0.01 0.63 0.23 -0.55 8.24 8.56 1skyB1 VAL 223 HA 0.07 0.21 1.13 -0.75 4.13 4.79 1skyB1 VAL 223 HB 0.03 0.00 0.09 -0.04 2.12 2.20 1skyB1 VAL 223 HG13 0.16 -0.02 -0.14 -0.04 0.97 0.93 1skyB1 VAL 223 HG23 0.05 -0.02 -0.25 -0.04 0.95 0.68 1skyB1 VAL 224 H -0.02 0.40 0.18 -0.55 8.24 8.25 1skyB1 VAL 224 HA -0.02 0.34 0.80 -0.75 4.13 4.49 1skyB1 VAL 224 HB -0.09 -0.08 0.04 -0.04 2.12 1.96 1skyB1 VAL 224 HG13 -0.06 0.01 -0.32 -0.04 0.97 0.56 1skyB1 VAL 224 HG23 -0.04 0.02 -0.20 -0.04 0.95 0.69 1skyB1 THR 225 H -0.02 0.62 0.33 -0.55 8.28 8.66 1skyB1 THR 225 HA -0.04 0.15 1.04 -0.75 4.39 4.79 1skyB1 THR 225 HB 0.02 0.05 -0.25 -0.04 4.32 4.10 1skyB1 THR 225 HG23 0.00 0.06 -0.14 -0.04 1.22 1.10 1skyB1 ALA 226 H -0.04 0.49 0.08 -0.55 8.40 8.39 1skyB1 ALA 226 HA -0.00 0.15 0.78 -0.75 4.34 4.51 1skyB1 ALA 226 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.35 1skyB1 SER 227 H 0.01 0.14 -0.07 -0.55 8.46 7.99 1skyB1 SER 227 HA 0.01 0.21 0.39 -0.75 4.49 4.34 1skyB1 SER 227 HB2 0.02 -0.02 0.03 -0.04 3.95 3.94 1skyB1 SER 227 HB3 0.02 0.07 0.07 -0.04 3.93 4.04 1skyB1 ALA 228 H 0.02 0.65 0.15 -0.55 8.40 8.68 1skyB1 ALA 228 HA 0.03 0.08 0.26 -0.75 4.34 3.95 1skyB1 ALA 228 HB3 0.02 0.01 0.04 -0.04 1.41 1.45 1skyB1 SER 229 H 0.02 -0.12 -0.50 -0.55 8.46 7.31 1skyB1 SER 229 HA 0.03 0.12 0.54 -0.75 4.49 4.42 1skyB1 SER 229 HB2 0.02 0.04 -0.09 -0.04 3.95 3.88 1skyB1 SER 229 HB3 0.02 -0.00 0.05 -0.04 3.93 3.95 1skyB1 GLN 230 H 0.03 0.33 -0.05 -0.55 8.47 8.23 1skyB1 GLN 230 HA 0.04 0.04 0.44 -0.75 4.36 4.12 1skyB1 GLN 230 HB2 0.03 0.04 -0.06 -0.04 2.15 2.12 1skyB1 GLN 230 HB3 0.04 0.03 0.03 -0.04 2.02 2.08 1skyB1 GLN 230 HG2 0.02 -0.10 0.05 -0.04 2.40 2.33 1skyB1 GLN 230 HG3 0.02 -0.02 0.04 -0.04 2.39 2.39 1skyB1 GLN 230 HE21 0.02 0.04 -0.03 -0.04 6.97 6.95 1skyB1 GLN 230 HE22 0.02 -0.12 -0.05 -0.04 7.69 7.50 1skyB1 PRO 231 HA 0.06 0.07 0.45 -0.51 4.44 4.51 1skyB1 PRO 231 HB2 0.06 0.09 0.06 -0.04 2.28 2.45 1skyB1 PRO 231 HB3 0.12 -0.00 0.14 -0.04 2.02 2.24 1skyB1 PRO 231 HG2 0.07 -0.07 0.09 -0.04 2.03 2.07 1skyB1 PRO 231 HG3 0.09 0.16 0.07 -0.04 2.03 2.31 1skyB1 PRO 231 HD2 0.05 0.04 0.19 -0.04 3.68 3.92 1skyB1 PRO 231 HD3 0.08 0.13 0.15 -0.04 3.65 3.97 1skyB1 ALA 232 H 0.04 0.14 0.18 -0.55 8.40 8.22 1skyB1 ALA 232 HA 0.08 0.02 0.33 -0.75 4.34 4.02 1skyB1 ALA 232 HB3 0.05 0.05 0.14 -0.04 1.41 1.61 1skyB1 PRO 233 HA 0.26 0.04 0.37 -0.51 4.44 4.59 1skyB1 PRO 233 HB2 0.10 0.03 0.01 -0.04 2.28 2.37 1skyB1 PRO 233 HB3 0.13 0.00 -0.12 -0.04 2.02 2.00 1skyB1 PRO 233 HG2 0.04 0.26 0.10 -0.04 2.03 2.38 1skyB1 PRO 233 HG3 0.05 0.01 0.04 -0.04 2.03 2.09 1skyB1 PRO 233 HD2 0.05 -0.03 -0.39 -0.04 3.68 3.28 1skyB1 PRO 233 HD3 0.03 0.08 0.06 -0.04 3.65 3.78 1skyB1 LEU 234 H 0.09 0.46 -0.15 -0.55 8.37 8.22 1skyB1 LEU 234 HA 0.05 0.05 0.43 -0.75 4.35 4.13 1skyB1 LEU 234 HB2 0.05 0.10 0.02 -0.04 1.64 1.76 1skyB1 LEU 234 HB3 0.02 -0.05 0.03 -0.04 1.64 1.61 1skyB1 LEU 234 HG 0.06 0.03 -0.04 -0.04 1.64 1.64 1skyB1 LEU 234 HD13 0.03 -0.01 0.02 -0.04 0.93 0.94 1skyB1 LEU 234 HD23 0.05 0.05 -0.04 -0.04 0.89 0.90 1skyB1 LEU 235 H 0.08 0.29 -0.22 -0.55 8.37 7.97 1skyB1 LEU 235 HA 0.00 -0.04 0.34 -0.75 4.35 3.91 1skyB1 LEU 235 HB2 0.09 0.10 0.09 -0.04 1.64 1.88 1skyB1 LEU 235 HB3 0.06 -0.04 -0.11 -0.04 1.64 1.50 1skyB1 LEU 235 HG 0.01 -0.04 0.03 -0.04 1.64 1.60 1skyB1 LEU 235 HD13 0.04 -0.00 -0.23 -0.04 0.93 0.70 1skyB1 LEU 235 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.77 1skyB1 PHE 236 H 0.24 0.62 -0.19 -0.55 8.34 8.46 1skyB1 PHE 236 HA 0.05 -0.02 0.38 -0.75 4.62 4.28 1skyB1 PHE 236 HB2 0.16 -0.08 -0.07 -0.04 3.15 3.12 1skyB1 PHE 236 HB3 0.10 0.09 0.10 -0.04 3.06 3.30 1skyB1 PHE 236 HD2 0.03 -0.00 -0.02 -0.04 7.28 7.24 1skyB1 PHE 236 HE2 -0.16 -0.01 -0.07 -0.04 7.38 7.10 1skyB1 PHE 236 HZ -0.10 -0.00 -0.08 -0.04 7.32 7.10 1skyB1 LEU 237 H -0.01 0.44 -0.26 -0.55 8.37 7.99 1skyB1 LEU 237 HA -0.33 0.05 0.43 -0.75 4.35 3.75 1skyB1 LEU 237 HB2 -0.01 0.20 0.14 -0.04 1.64 1.92 1skyB1 LEU 237 HB3 -0.05 -0.03 -0.07 -0.04 1.64 1.45 1skyB1 LEU 237 HG -0.07 -0.03 -0.06 -0.04 1.64 1.44 1skyB1 LEU 237 HD13 -0.24 0.01 -0.10 -0.04 0.93 0.55 1skyB1 LEU 237 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 1skyB1 ALA 238 H -0.08 0.64 -0.02 -0.55 8.40 8.39 1skyB1 ALA 238 HA -0.10 -0.06 0.26 -0.75 4.34 3.69 1skyB1 ALA 238 HB3 -0.11 0.01 -0.05 -0.04 1.41 1.22 1skyB1 PRO 239 HA -0.27 0.00 0.35 -0.51 4.44 4.01 1skyB1 PRO 239 HB2 -0.86 0.10 -0.01 -0.04 2.28 1.47 1skyB1 PRO 239 HB3 -0.41 -0.04 0.02 -0.04 2.02 1.55 1skyB1 PRO 239 HG2 -0.41 0.04 0.02 -0.04 2.03 1.64 1skyB1 PRO 239 HG3 -0.29 -0.07 -0.02 -0.04 2.03 1.61 1skyB1 PRO 239 HD2 -0.47 0.30 -0.26 -0.04 3.68 3.21 1skyB1 PRO 239 HD3 -0.23 0.23 -0.15 -0.04 3.65 3.47 1skyB1 TYR 240 H -0.49 0.36 -0.10 -0.55 8.29 7.50 1skyB1 TYR 240 HA -0.14 0.06 0.41 -0.75 4.56 4.14 1skyB1 TYR 240 HB2 -0.22 0.03 0.08 -0.04 3.06 2.90 1skyB1 TYR 240 HB3 -0.16 0.16 -0.04 -0.04 2.98 2.90 1skyB1 TYR 240 HD2 -0.36 0.04 0.03 -0.04 7.15 6.81 1skyB1 TYR 240 HE2 -0.40 0.01 -0.02 -0.04 6.85 6.39 1skyB1 ALA 241 H -0.05 0.40 -0.20 -0.55 8.40 8.01 1skyB1 ALA 241 HA -0.03 0.03 0.26 -0.75 4.34 3.85 1skyB1 ALA 241 HB3 -0.05 -0.01 0.03 -0.04 1.41 1.35 1skyB1 GLY 242 H -0.10 0.38 -0.50 -0.55 8.43 7.66 1skyB1 GLY 242 HA2 -0.06 -0.04 0.24 -0.51 4.01 3.64 1skyB1 GLY 242 HA3 -0.10 0.01 0.23 -0.51 4.01 3.63 1skyB1 VAL 243 H -0.09 0.61 0.03 -0.55 8.24 8.25 1skyB1 VAL 243 HA -0.04 -0.04 0.21 -0.75 4.13 3.51 1skyB1 VAL 243 HB -0.02 0.01 -0.08 -0.04 2.12 1.99 1skyB1 VAL 243 HG13 -0.08 0.01 -0.04 -0.04 0.97 0.82 1skyB1 VAL 243 HG23 -0.00 0.07 0.11 -0.04 0.95 1.09 1skyB1 ALA 244 H -0.03 0.55 -0.40 -0.55 8.40 7.98 1skyB1 ALA 244 HA -0.02 0.03 0.28 -0.75 4.34 3.88 1skyB1 ALA 244 HB3 -0.03 0.05 -0.04 -0.04 1.41 1.35 1skyB1 MET 245 H -0.05 0.52 -0.03 -0.55 8.47 8.37 1skyB1 MET 245 HA -0.16 -0.08 0.33 -0.75 4.52 3.85 1skyB1 MET 245 HB2 -0.02 0.12 0.07 -0.04 2.15 2.29 1skyB1 MET 245 HB3 -0.04 -0.09 0.02 -0.04 2.03 1.87 1skyB1 MET 245 HG2 -0.08 0.05 0.05 -0.04 2.63 2.61 1skyB1 MET 245 HG3 -0.06 0.19 0.11 -0.04 2.56 2.77 1skyB1 MET 245 HE3 -0.04 -0.01 -0.08 -0.04 2.10 1.93 1skyB1 GLY 246 H -0.01 0.45 -0.49 -0.55 8.43 7.83 1skyB1 GLY 246 HA2 0.21 0.00 0.43 -0.51 4.01 4.14 1skyB1 GLY 246 HA3 0.08 0.03 0.20 -0.51 4.01 3.80 1skyB1 GLU 247 H -0.01 0.70 -0.03 -0.55 8.60 8.72 1skyB1 GLU 247 HA 0.02 -0.04 0.35 -0.75 4.29 3.86 1skyB1 GLU 247 HB2 -0.01 0.17 0.20 -0.04 2.09 2.41 1skyB1 GLU 247 HB3 -0.01 -0.10 -0.03 -0.04 1.99 1.81 1skyB1 GLU 247 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.26 1skyB1 GLU 247 HG3 -0.01 0.18 -0.05 -0.04 2.34 2.42 1skyB1 TYR 248 H -0.03 0.41 -0.41 -0.55 8.29 7.72 1skyB1 TYR 248 HA -0.15 0.00 0.23 -0.75 4.56 3.89 1skyB1 TYR 248 HB2 -0.29 -0.02 0.01 -0.04 3.06 2.71 1skyB1 TYR 248 HB3 -0.75 0.22 0.13 -0.04 2.98 2.54 1skyB1 TYR 248 HD2 -0.78 0.02 -0.13 -0.04 7.15 6.21 1skyB1 TYR 248 HE2 0.02 -0.02 -0.12 -0.04 6.85 6.69 1skyB1 PHE 249 H -0.50 0.23 -0.12 -0.55 8.34 7.40 1skyB1 PHE 249 HA 0.01 -0.00 0.20 -0.75 4.62 4.07 1skyB1 PHE 249 HB2 0.09 0.10 -0.08 -0.04 3.15 3.21 1skyB1 PHE 249 HB3 0.08 -0.07 -0.06 -0.04 3.06 2.96 1skyB1 PHE 249 HD2 0.17 0.01 -0.00 -0.04 7.28 7.42 1skyB1 PHE 249 HE2 0.09 -0.07 -0.12 -0.04 7.38 7.24 1skyB1 PHE 249 HZ -0.04 0.08 0.02 -0.04 7.32 7.33 1skyB1 MET 250 H 0.15 0.50 -0.32 -0.55 8.47 8.25 1skyB1 MET 250 HA 0.13 0.29 0.34 -0.75 4.52 4.53 1skyB1 MET 250 HB2 0.09 0.01 -0.06 -0.04 2.15 2.15 1skyB1 MET 250 HB3 0.04 0.06 0.06 -0.04 2.03 2.15 1skyB1 MET 250 HG2 0.05 -0.06 -0.32 -0.04 2.63 2.27 1skyB1 MET 250 HG3 0.04 -0.16 -0.49 -0.04 2.56 1.91 1skyB1 MET 250 HE3 0.01 0.03 -0.02 -0.04 2.10 2.07 1skyB1 ILE 251 H -0.00 0.88 -0.01 -0.55 8.25 8.57 1skyB1 ILE 251 HA -0.00 0.03 0.50 -0.75 4.18 3.95 1skyB1 ILE 251 HB -0.01 0.01 0.12 -0.04 1.89 1.97 1skyB1 ILE 251 HG12 -0.02 -0.07 0.09 -0.04 1.49 1.44 1skyB1 ILE 251 HG13 -0.01 0.02 0.13 -0.04 1.21 1.31 1skyB1 ILE 251 HG23 -0.06 0.04 0.01 -0.04 0.93 0.87 1skyB1 ILE 251 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.81 1skyB1 MET 252 H -0.00 0.31 -1.13 -0.55 8.47 7.09 1skyB1 MET 252 HA -0.06 0.08 0.82 -0.75 4.52 4.60 1skyB1 MET 252 HB2 -0.23 0.05 -0.21 -0.04 2.15 1.71 1skyB1 MET 252 HB3 -0.14 0.02 0.05 -0.04 2.03 1.93 1skyB1 MET 252 HG2 -0.08 -0.04 0.19 -0.04 2.63 2.66 1skyB1 MET 252 HG3 -0.13 -0.03 0.08 -0.04 2.56 2.45 1skyB1 MET 252 HE3 -0.03 -0.02 -0.05 -0.04 2.10 1.96 1skyB1 GLY 253 H 0.01 0.32 0.08 -0.55 8.43 8.29 1skyB1 GLY 253 HA2 -0.00 0.20 0.45 -0.51 4.01 4.15 1skyB1 GLY 253 HA3 -0.02 -0.02 0.53 -0.51 4.01 3.99 1skyB1 LYS 254 H 0.06 0.39 -0.37 -0.55 8.42 7.94 1skyB1 LYS 254 HA -0.07 0.10 0.67 -0.75 4.32 4.26 1skyB1 LYS 254 HB2 0.21 0.02 0.02 -0.04 1.87 2.07 1skyB1 LYS 254 HB3 0.06 -0.02 0.01 -0.04 1.79 1.80 1skyB1 LYS 254 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 1skyB1 LYS 254 HG3 0.03 0.05 -0.03 -0.04 1.46 1.47 1skyB1 LYS 254 HD2 0.24 -0.01 0.01 -0.04 1.69 1.89 1skyB1 LYS 254 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1skyB1 LYS 254 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1skyB1 LYS 254 HE3 0.04 0.00 0.00 -0.04 2.99 2.99 1skyB1 HIS 255 H 0.03 0.18 0.17 -0.55 8.41 8.25 1skyB1 HIS 255 HA 0.02 0.14 1.12 -0.75 4.63 5.16 1skyB1 HIS 255 HB2 -0.02 0.28 0.31 -0.04 3.26 3.80 1skyB1 HIS 255 HB3 -0.01 -0.08 0.06 -0.04 3.20 3.13 1skyB1 HIS 255 HD2 0.01 0.02 -0.09 -0.04 6.97 6.86 1skyB1 HIS 255 HE1 -0.01 -0.09 0.03 -0.04 7.75 7.63 1skyB1 VAL 256 H 0.09 0.95 0.47 -0.55 8.24 9.20 1skyB1 VAL 256 HA 0.07 0.06 1.03 -0.75 4.13 4.54 1skyB1 VAL 256 HB 0.10 -0.05 0.12 -0.04 2.12 2.24 1skyB1 VAL 256 HG13 0.14 0.04 -0.03 -0.04 0.97 1.07 1skyB1 VAL 256 HG23 0.26 0.10 -0.19 -0.04 0.95 1.09 1skyB1 LEU 257 H 0.04 0.40 0.10 -0.55 8.37 8.37 1skyB1 LEU 257 HA -0.00 0.12 0.85 -0.75 4.35 4.56 1skyB1 LEU 257 HB2 0.01 0.01 -0.10 -0.04 1.64 1.53 1skyB1 LEU 257 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 1skyB1 LEU 257 HG -0.00 0.02 -0.18 -0.04 1.64 1.43 1skyB1 LEU 257 HD13 0.01 0.00 -0.20 -0.04 0.93 0.70 1skyB1 LEU 257 HD23 0.02 -0.02 -0.39 -0.04 0.89 0.47 1skyB1 VAL 258 H -0.03 0.70 0.16 -0.55 8.24 8.52 1skyB1 VAL 258 HA -0.03 0.24 1.06 -0.75 4.13 4.65 1skyB1 VAL 258 HB -0.07 -0.01 0.10 -0.04 2.12 2.10 1skyB1 VAL 258 HG13 -0.09 -0.02 -0.18 -0.04 0.97 0.63 1skyB1 VAL 258 HG23 -0.01 0.04 -0.26 -0.04 0.95 0.68 1skyB1 VAL 259 H -0.09 0.75 0.33 -0.55 8.24 8.68 1skyB1 VAL 259 HA -0.22 0.19 1.01 -0.75 4.13 4.36 1skyB1 VAL 259 HB -0.03 0.01 0.15 -0.04 2.12 2.21 1skyB1 VAL 259 HG13 -0.52 -0.03 -0.19 -0.04 0.97 0.19 1skyB1 VAL 259 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 1skyB1 ILE 260 H -0.43 0.51 0.11 -0.55 8.25 7.89 1skyB1 ILE 260 HA -0.39 0.34 0.91 -0.75 4.18 4.29 1skyB1 ILE 260 HB -0.29 -0.10 0.19 -0.04 1.89 1.65 1skyB1 ILE 260 HG12 -0.26 0.08 -0.15 -0.04 1.49 1.12 1skyB1 ILE 260 HG13 -0.23 -0.00 -0.34 -0.04 1.21 0.58 1skyB1 ILE 260 HG23 -0.27 -0.02 -0.19 -0.04 0.93 0.41 1skyB1 ILE 260 HD13 -0.26 0.02 -0.09 -0.04 0.88 0.51 1skyB1 ASP 261 H -0.60 0.51 -0.01 -0.55 8.40 7.76 1skyB1 ASP 261 HA -0.35 -0.00 0.59 -0.75 4.63 4.11 1skyB1 ASP 261 HB2 -0.50 0.08 0.00 -0.04 2.71 2.26 1skyB1 ASP 261 HB3 -0.15 -0.12 0.27 -0.04 2.70 2.66 1skyB1 ASP 262 H 0.00 0.35 0.41 -0.55 8.40 8.61 1skyB1 ASP 262 HA 0.04 -0.01 0.50 -0.75 4.63 4.40 1skyB1 ASP 262 HB2 0.03 0.05 -0.44 -0.04 2.71 2.31 1skyB1 ASP 262 HB3 -0.01 0.14 0.26 -0.04 2.70 3.06 1skyB1 LEU 263 H -0.06 0.68 0.38 -0.55 8.37 8.83 1skyB1 LEU 263 HA -0.18 0.20 0.61 -0.75 4.35 4.23 1skyB1 LEU 263 HB2 -0.20 0.19 0.20 -0.04 1.64 1.79 1skyB1 LEU 263 HB3 -0.57 -0.00 0.09 -0.04 1.64 1.13 1skyB1 LEU 263 HG -0.27 -0.04 0.07 -0.04 1.64 1.37 1skyB1 LEU 263 HD13 -0.54 0.03 0.01 -0.04 0.93 0.39 1skyB1 LEU 263 HD23 -0.38 0.02 -0.02 -0.04 0.89 0.48 1skyB1 SER 264 H -0.01 0.04 0.06 -0.55 8.46 8.01 1skyB1 SER 264 HA 0.05 0.14 0.52 -0.75 4.49 4.44 1skyB1 SER 264 HB2 0.04 0.01 0.08 -0.04 3.95 4.03 1skyB1 SER 264 HB3 0.05 0.09 0.11 -0.04 3.93 4.15 1skyB1 LYS 265 H 0.02 0.07 -0.25 -0.55 8.42 7.71 1skyB1 LYS 265 HA 0.06 0.07 0.34 -0.75 4.32 4.03 1skyB1 LYS 265 HB2 0.01 0.18 -0.03 -0.04 1.87 1.99 1skyB1 LYS 265 HB3 0.03 0.02 -0.19 -0.04 1.79 1.61 1skyB1 LYS 265 HG2 0.04 0.04 0.01 -0.04 1.46 1.50 1skyB1 LYS 265 HG3 0.03 -0.16 -0.03 -0.04 1.46 1.26 1skyB1 LYS 265 HD2 0.02 0.21 0.01 -0.04 1.69 1.89 1skyB1 LYS 265 HD3 0.02 0.07 -0.04 -0.04 1.68 1.69 1skyB1 LYS 265 HE2 0.03 -0.07 -0.09 -0.04 2.99 2.82 1skyB1 LYS 265 HE3 0.03 0.04 -0.03 -0.04 2.99 2.99 1skyB1 GLN 266 H 0.02 0.09 -0.54 -0.55 8.47 7.50 1skyB1 GLN 266 HA 0.08 0.09 0.28 -0.75 4.36 4.06 1skyB1 GLN 266 HB2 -0.05 0.06 0.08 -0.04 2.15 2.20 1skyB1 GLN 266 HB3 0.04 0.01 0.12 -0.04 2.02 2.16 1skyB1 GLN 266 HG2 0.14 -0.15 -0.06 -0.04 2.40 2.29 1skyB1 GLN 266 HG3 -0.07 0.27 0.06 -0.04 2.39 2.61 1skyB1 GLN 266 HE21 -0.32 0.01 -0.02 -0.04 6.97 6.61 1skyB1 GLN 266 HE22 -0.32 0.45 0.11 -0.04 7.69 7.89 1skyB1 ALA 267 H 0.14 0.54 -0.10 -0.55 8.40 8.44 1skyB1 ALA 267 HA 0.09 0.05 0.35 -0.75 4.34 4.08 1skyB1 ALA 267 HB3 -0.05 0.03 0.19 -0.04 1.41 1.54 1skyB1 ALA 268 H 0.15 0.71 -0.14 -0.55 8.40 8.57 1skyB1 ALA 268 HA 0.28 -0.02 0.30 -0.75 4.34 4.15 1skyB1 ALA 268 HB3 0.13 0.01 0.07 -0.04 1.41 1.58 1skyB1 ALA 269 H 0.13 0.50 -0.26 -0.55 8.40 8.23 1skyB1 ALA 269 HA 0.09 -0.05 0.41 -0.75 4.34 4.03 1skyB1 ALA 269 HB3 0.14 0.04 0.12 -0.04 1.41 1.66 1skyB1 TYR 270 H 0.28 0.74 -0.17 -0.55 8.29 8.58 1skyB1 TYR 270 HA -0.07 -0.04 0.32 -0.75 4.56 4.02 1skyB1 TYR 270 HB2 0.15 0.06 0.08 -0.04 3.06 3.31 1skyB1 TYR 270 HB3 0.06 0.10 0.18 -0.04 2.98 3.27 1skyB1 TYR 270 HD2 -0.28 -0.03 -0.05 -0.04 7.15 6.76 1skyB1 TYR 270 HE2 -0.26 -0.04 -0.16 -0.04 6.85 6.34 1skyB1 ARG 271 H 0.20 0.68 0.02 -0.55 8.46 8.80 1skyB1 ARG 271 HA -0.05 -0.01 0.43 -0.75 4.34 3.95 1skyB1 ARG 271 HB2 0.34 -0.07 0.06 -0.04 1.90 2.19 1skyB1 ARG 271 HB3 0.15 0.12 0.18 -0.04 1.80 2.20 1skyB1 ARG 271 HG2 -0.04 -0.01 -0.23 -0.04 1.67 1.34 1skyB1 ARG 271 HG3 -0.06 0.07 -0.06 -0.04 1.67 1.58 1skyB1 ARG 271 HD2 -0.24 -0.03 -0.09 -0.04 3.22 2.82 1skyB1 ARG 271 HD3 -0.60 -0.03 -0.16 -0.04 3.22 2.39 1skyB1 GLN 272 H 0.03 0.60 -0.14 -0.55 8.47 8.42 1skyB1 GLN 272 HA -0.03 -0.03 0.38 -0.75 4.36 3.93 1skyB1 GLN 272 HB2 0.01 -0.03 0.14 -0.04 2.15 2.22 1skyB1 GLN 272 HB3 0.02 0.21 0.28 -0.04 2.02 2.48 1skyB1 GLN 272 HG2 -0.02 0.03 -0.20 -0.04 2.40 2.17 1skyB1 GLN 272 HG3 -0.02 -0.04 0.01 -0.04 2.39 2.30 1skyB1 GLN 272 HE21 0.01 -0.06 0.07 -0.04 6.97 6.95 1skyB1 GLN 272 HE22 -0.02 0.07 0.02 -0.04 7.69 7.72 1skyB1 LEU 273 H -0.04 0.63 0.04 -0.55 8.37 8.45 1skyB1 LEU 273 HA -0.08 -0.01 0.36 -0.75 4.35 3.87 1skyB1 LEU 273 HB2 -0.03 -0.07 0.08 -0.04 1.64 1.57 1skyB1 LEU 273 HB3 -0.13 0.14 0.13 -0.04 1.64 1.74 1skyB1 LEU 273 HG -0.07 -0.03 0.02 -0.04 1.64 1.51 1skyB1 LEU 273 HD13 -0.14 -0.02 -0.07 -0.04 0.93 0.65 1skyB1 LEU 273 HD23 -0.19 -0.00 -0.22 -0.04 0.89 0.44 1skyB1 SER 274 H -0.26 0.62 -0.33 -0.55 8.46 7.95 1skyB1 SER 274 HA -0.24 -0.03 0.41 -0.75 4.49 3.87 1skyB1 SER 274 HB2 -0.61 -0.01 0.08 -0.04 3.95 3.36 1skyB1 SER 274 HB3 -0.23 0.25 0.30 -0.04 3.93 4.21 1skyB1 LEU 275 H -0.11 0.59 0.16 -0.55 8.37 8.47 1skyB1 LEU 275 HA -0.06 0.07 0.41 -0.75 4.35 4.02 1skyB1 LEU 275 HB2 -0.06 0.09 0.13 -0.04 1.64 1.76 1skyB1 LEU 275 HB3 -0.05 -0.07 0.06 -0.04 1.64 1.54 1skyB1 LEU 275 HG -0.07 0.11 0.16 -0.04 1.64 1.79 1skyB1 LEU 275 HD13 -0.06 -0.03 -0.01 -0.04 0.93 0.79 1skyB1 LEU 275 HD23 -0.05 0.00 0.06 -0.04 0.89 0.86 1skyB1 LEU 276 H -0.08 0.49 -0.43 -0.55 8.37 7.80 1skyB1 LEU 276 HA -0.05 -0.01 0.43 -0.75 4.35 3.96 1skyB1 LEU 276 HB2 -0.07 0.12 0.14 -0.04 1.64 1.78 1skyB1 LEU 276 HB3 -0.07 -0.03 0.02 -0.04 1.64 1.52 1skyB1 LEU 276 HG -0.08 0.00 0.03 -0.04 1.64 1.55 1skyB1 LEU 276 HD13 -0.06 -0.02 0.05 -0.04 0.93 0.85 1skyB1 LEU 276 HD23 -0.05 0.04 -0.05 -0.04 0.89 0.79 1skyB1 LEU 277 H -0.08 0.53 -0.20 -0.55 8.37 8.08 1skyB1 LEU 277 HA -0.04 0.02 0.50 -0.75 4.35 4.08 1skyB1 LEU 277 HB2 -0.08 0.20 0.19 -0.04 1.64 1.91 1skyB1 LEU 277 HB3 -0.04 -0.10 0.08 -0.04 1.64 1.54 1skyB1 LEU 277 HG -0.06 0.09 0.02 -0.04 1.64 1.65 1skyB1 LEU 277 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.76 1skyB1 LEU 277 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.77 1skyB1 ARG 278 H -0.05 0.27 -0.72 -0.55 8.46 7.41 1skyB1 ARG 278 HA -0.04 0.09 0.27 -0.75 4.34 3.91 1skyB1 ARG 278 HB2 -0.02 0.10 -0.23 -0.04 1.90 1.71 1skyB1 ARG 278 HB3 -0.02 -0.10 0.20 -0.04 1.80 1.84 1skyB1 ARG 278 HG2 -0.03 -0.03 0.03 -0.04 1.67 1.61 1skyB1 ARG 278 HG3 -0.03 0.12 -0.08 -0.04 1.67 1.63 1skyB1 ARG 278 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.10 1skyB1 ARG 278 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.10 1skyB1 ARG 279 H -0.06 0.32 -0.24 -0.55 8.46 7.93 1skyB1 ARG 279 HA -0.03 0.10 0.57 -0.75 4.34 4.22 1skyB1 ARG 279 HB2 -0.08 -0.07 -0.04 -0.04 1.90 1.67 1skyB1 ARG 279 HB3 -0.04 -0.02 -0.03 -0.04 1.80 1.67 1skyB1 ARG 279 HG2 -0.03 0.01 -0.04 -0.04 1.67 1.57 1skyB1 ARG 279 HG3 -0.05 0.06 -0.12 -0.04 1.67 1.51 1skyB1 ARG 279 HD2 -0.11 -0.02 -0.01 -0.04 3.22 3.04 1skyB1 ARG 279 HD3 -0.04 -0.06 -0.03 -0.04 3.22 3.05 1skyB1 PRO 280 HA -0.02 0.06 0.38 -0.51 4.44 4.35 1skyB1 PRO 280 HB2 -0.00 0.10 0.01 -0.04 2.28 2.35 1skyB1 PRO 280 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.09 1skyB1 PRO 280 HG2 -0.00 -0.06 0.07 -0.04 2.03 2.00 1skyB1 PRO 280 HG3 -0.00 0.00 0.08 -0.04 2.03 2.07 1skyB1 PRO 280 HD2 -0.01 0.01 0.21 -0.04 3.68 3.85 1skyB1 PRO 280 HD3 -0.01 0.18 0.22 -0.04 3.65 4.00 1skyB1 PRO 281 HA 0.00 0.06 0.32 -0.51 4.44 4.30 1skyB1 PRO 281 HB2 -0.01 0.00 -0.04 -0.04 2.28 2.18 1skyB1 PRO 281 HB3 -0.03 0.10 0.09 -0.04 2.02 2.14 1skyB1 PRO 281 HG2 -0.01 -0.01 -0.06 -0.04 2.03 1.91 1skyB1 PRO 281 HG3 -0.02 -0.01 0.04 -0.04 2.03 1.99 1skyB1 PRO 281 HD2 -0.02 0.03 0.18 -0.04 3.68 3.83 1skyB1 PRO 281 HD3 -0.03 0.19 0.13 -0.04 3.65 3.90 1skyB1 GLY 282 H 0.05 0.27 -0.48 -0.55 8.43 7.73 1skyB1 GLY 282 HA2 0.02 0.13 0.63 -0.51 4.01 4.29 1skyB1 GLY 282 HA3 0.07 0.01 0.20 -0.51 4.01 3.78 1skyB1 ARG 283 H 0.02 0.11 0.09 -0.55 8.46 8.13 1skyB1 ARG 283 HA -0.06 0.03 0.36 -0.75 4.34 3.91 1skyB1 ARG 283 HB2 -0.16 0.04 0.12 -0.04 1.90 1.85 1skyB1 ARG 283 HB3 -0.35 0.02 0.12 -0.04 1.80 1.55 1skyB1 ARG 283 HG2 -0.23 0.02 -0.10 -0.04 1.67 1.32 1skyB1 ARG 283 HG3 -0.21 0.02 0.06 -0.04 1.67 1.49 1skyB1 ARG 283 HD2 -2.03 -0.02 -0.05 -0.04 3.22 1.08 1skyB1 ARG 283 HD3 -0.53 -0.03 -0.01 -0.04 3.22 2.60 1skyB1 GLU 284 H -0.06 0.14 0.20 -0.55 8.60 8.34 1skyB1 GLU 284 HA -0.05 0.05 0.37 -0.75 4.29 3.90 1skyB1 GLU 284 HB2 -0.00 -0.03 -0.02 -0.04 2.09 2.01 1skyB1 GLU 284 HB3 0.27 0.08 0.01 -0.04 1.99 2.31 1skyB1 GLU 284 HG2 -0.10 0.03 0.20 -0.04 2.34 2.42 1skyB1 GLU 284 HG3 -0.00 0.03 0.11 -0.04 2.34 2.44 1skyB1 ALA 285 H -0.04 0.25 -0.24 -0.55 8.40 7.83 1skyB1 ALA 285 HA -0.05 0.03 0.28 -0.75 4.34 3.84 1skyB1 ALA 285 HB3 -0.17 0.06 0.07 -0.04 1.41 1.33 1skyB1 TYR 286 H 0.02 0.22 -1.07 -0.55 8.29 6.91 1skyB1 TYR 286 HA 0.05 0.06 0.47 -0.75 4.56 4.38 1skyB1 TYR 286 HB2 0.37 0.24 0.10 -0.04 3.06 3.73 1skyB1 TYR 286 HB3 0.19 -0.05 -0.03 -0.04 2.98 3.05 1skyB1 TYR 286 HD2 0.29 0.01 0.02 -0.04 7.15 7.42 1skyB1 TYR 286 HE2 0.10 -0.07 -0.06 -0.04 6.85 6.77 1skyB1 PRO 287 HA 0.05 0.19 0.27 -0.51 4.44 4.43 1skyB1 PRO 287 HB2 0.11 -0.15 -0.18 -0.04 2.28 2.01 1skyB1 PRO 287 HB3 -0.03 0.09 0.03 -0.04 2.02 2.07 1skyB1 PRO 287 HG2 -0.39 0.05 -0.07 -0.04 2.03 1.58 1skyB1 PRO 287 HG3 -0.15 0.15 0.07 -0.04 2.03 2.06 1skyB1 PRO 287 HD2 0.20 0.01 0.08 -0.04 3.68 3.94 1skyB1 PRO 287 HD3 0.12 0.21 0.28 -0.04 3.65 4.22 1skyB1 GLY 288 H 0.07 0.28 0.08 -0.55 8.43 8.31 1skyB1 GLY 288 HA2 0.11 0.07 0.44 -0.51 4.01 4.12 1skyB1 GLY 288 HA3 0.07 0.10 0.31 -0.51 4.01 3.98 1skyB1 ASP 289 H 0.15 0.11 -0.25 -0.55 8.40 7.86 1skyB1 ASP 289 HA 0.20 0.21 0.86 -0.75 4.63 5.15 1skyB1 ASP 289 HB2 0.33 0.00 0.07 -0.04 2.71 3.07 1skyB1 ASP 289 HB3 0.17 0.04 -0.04 -0.04 2.70 2.83 1skyB1 ILE 290 H 0.17 0.43 -0.60 -0.55 8.25 7.69 1skyB1 ILE 290 HA 0.10 0.11 0.30 -0.75 4.18 3.93 1skyB1 ILE 290 HB 0.10 0.14 -0.07 -0.04 1.89 2.02 1skyB1 ILE 290 HG12 -0.60 -0.02 -0.02 -0.04 1.49 0.80 1skyB1 ILE 290 HG13 -0.44 -0.03 -0.06 -0.04 1.21 0.63 1skyB1 ILE 290 HG23 -0.16 0.00 -0.12 -0.04 0.93 0.61 1skyB1 ILE 290 HD13 0.05 -0.00 0.04 -0.04 0.88 0.93 1skyB1 PHE 291 H 0.20 0.20 -0.15 -0.55 8.34 8.04 1skyB1 PHE 291 HA -0.12 0.07 0.41 -0.75 4.62 4.23 1skyB1 PHE 291 HB2 -0.02 0.03 0.07 -0.04 3.15 3.20 1skyB1 PHE 291 HB3 0.05 -0.01 0.13 -0.04 3.06 3.18 1skyB1 PHE 291 HD2 0.05 -0.07 -0.06 -0.04 7.28 7.16 1skyB1 PHE 291 HE2 0.05 0.09 -0.09 -0.04 7.38 7.39 1skyB1 PHE 291 HZ 0.04 0.12 -0.06 -0.04 7.32 7.37 1skyB1 TYR 292 H 0.43 0.14 -0.14 -0.55 8.29 8.17 1skyB1 TYR 292 HA -0.08 0.01 0.25 -0.75 4.56 3.99 1skyB1 TYR 292 HB2 0.17 0.01 0.06 -0.04 3.06 3.26 1skyB1 TYR 292 HB3 0.09 0.05 -0.01 -0.04 2.98 3.07 1skyB1 TYR 292 HD2 0.04 -0.02 -0.04 -0.04 7.15 7.09 1skyB1 TYR 292 HE2 0.01 0.03 -0.04 -0.04 6.85 6.80 1skyB1 LEU 293 H -0.02 0.17 -0.93 -0.55 8.37 7.05 1skyB1 LEU 293 HA -0.21 0.03 0.35 -0.75 4.35 3.76 1skyB1 LEU 293 HB2 -0.19 0.03 0.08 -0.04 1.64 1.52 1skyB1 LEU 293 HB3 -0.31 0.36 0.15 -0.04 1.64 1.80 1skyB1 LEU 293 HG -0.01 0.00 -0.23 -0.04 1.64 1.36 1skyB1 LEU 293 HD13 -0.51 -0.00 -0.03 -0.04 0.93 0.36 1skyB1 LEU 293 HD23 -0.21 -0.02 -0.05 -0.04 0.89 0.57 1skyB1 HIS 294 H -0.23 0.46 -0.04 -0.55 8.41 8.06 1skyB1 HIS 294 HA -0.18 0.12 0.69 -0.75 4.63 4.50 1skyB1 HIS 294 HB2 -0.25 0.05 0.16 -0.04 3.26 3.19 1skyB1 HIS 294 HB3 -0.19 -0.03 -0.00 -0.04 3.20 2.93 1skyB1 HIS 294 HD2 -0.16 0.10 -0.26 -0.04 6.97 6.60 1skyB1 HIS 294 HE1 -0.13 -0.07 -0.00 -0.04 7.75 7.50 1skyB1 SER 295 H -0.41 0.55 -0.00 -0.55 8.46 8.05 1skyB1 SER 295 HA -0.23 0.05 0.23 -0.75 4.49 3.79 1skyB1 SER 295 HB2 -0.17 0.07 -0.05 -0.04 3.95 3.75 1skyB1 SER 295 HB3 -1.03 -0.02 -0.06 -0.04 3.93 2.78 1skyB1 ARG 296 H -0.21 0.43 -0.13 -0.55 8.46 7.99 1skyB1 ARG 296 HA -0.04 -0.00 0.19 -0.75 4.34 3.74 1skyB1 ARG 296 HB2 -0.15 -0.02 0.07 -0.04 1.90 1.76 1skyB1 ARG 296 HB3 -0.47 -0.06 0.10 -0.04 1.80 1.33 1skyB1 ARG 296 HG2 -0.39 0.18 0.01 -0.04 1.67 1.44 1skyB1 ARG 296 HG3 -0.23 -0.00 -0.18 -0.04 1.67 1.22 1skyB1 ARG 296 HD2 -0.62 -0.06 -0.04 -0.04 3.22 2.46 1skyB1 ARG 296 HD3 -1.96 -0.01 -0.08 -0.04 3.22 1.13 1skyB1 LEU 297 H -0.08 0.17 -0.83 -0.55 8.37 7.08 1skyB1 LEU 297 HA 0.06 0.04 0.35 -0.75 4.35 4.04 1skyB1 LEU 297 HB2 -0.05 0.03 0.12 -0.04 1.64 1.70 1skyB1 LEU 297 HB3 -0.11 0.20 0.26 -0.04 1.64 1.94 1skyB1 LEU 297 HG -0.18 0.01 -0.42 -0.04 1.64 1.01 1skyB1 LEU 297 HD13 -0.32 -0.00 -0.09 -0.04 0.93 0.47 1skyB1 LEU 297 HD23 -0.38 -0.04 -0.04 -0.04 0.89 0.39 1skyB1 LEU 298 H -0.10 0.52 0.10 -0.55 8.37 8.35 1skyB1 LEU 298 HA -0.08 0.09 0.61 -0.75 4.35 4.21 1skyB1 LEU 298 HB2 -0.09 0.01 0.01 -0.04 1.64 1.53 1skyB1 LEU 298 HB3 -0.07 0.02 0.07 -0.04 1.64 1.62 1skyB1 LEU 298 HG -0.11 -0.01 -0.04 -0.04 1.64 1.44 1skyB1 LEU 298 HD13 -0.18 -0.01 -0.11 -0.04 0.93 0.59 1skyB1 LEU 298 HD23 -0.11 -0.03 -0.06 -0.04 0.89 0.66 1skyB1 GLU 299 H -0.05 0.41 -0.44 -0.55 8.60 7.98 1skyB1 GLU 299 HA -0.02 0.09 0.49 -0.75 4.29 4.10 1skyB1 GLU 299 HB2 -0.01 0.08 -0.02 -0.04 2.09 2.10 1skyB1 GLU 299 HB3 0.00 -0.02 -0.04 -0.04 1.99 1.89 1skyB1 GLU 299 HG2 -0.02 0.04 -0.14 -0.04 2.34 2.19 1skyB1 GLU 299 HG3 0.03 -0.12 -0.13 -0.04 2.34 2.07 1skyB1 ARG 300 H -0.03 0.28 -0.35 -0.55 8.46 7.80 1skyB1 ARG 300 HA -0.01 0.02 0.45 -0.75 4.34 4.04 1skyB1 ARG 300 HB2 -0.02 0.16 0.05 -0.04 1.90 2.05 1skyB1 ARG 300 HB3 -0.02 -0.05 0.00 -0.04 1.80 1.69 1skyB1 ARG 300 HG2 -0.01 0.00 -0.13 -0.04 1.67 1.49 1skyB1 ARG 300 HG3 -0.01 -0.06 -0.07 -0.04 1.67 1.49 1skyB1 ARG 300 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.18 1skyB1 ARG 300 HD3 0.01 0.05 0.07 -0.04 3.22 3.30 1skyB1 ALA 301 H -0.04 0.21 -0.54 -0.55 8.40 7.49 1skyB1 ALA 301 HA -0.03 0.04 0.64 -0.75 4.34 4.23 1skyB1 ALA 301 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.32 1skyB1 ALA 302 H -0.03 0.09 0.20 -0.55 8.40 8.12 1skyB1 ALA 302 HA -0.03 0.22 0.61 -0.75 4.34 4.39 1skyB1 ALA 302 HB3 -0.01 0.00 -0.12 -0.04 1.41 1.24 1skyB1 LYS 303 H -0.02 0.20 0.03 -0.55 8.42 8.07 1skyB1 LYS 303 HA -0.06 0.19 0.85 -0.75 4.32 4.54 1skyB1 LYS 303 HB2 -0.09 0.06 0.14 -0.04 1.87 1.93 1skyB1 LYS 303 HB3 -0.05 0.04 0.21 -0.04 1.79 1.95 1skyB1 LYS 303 HG2 -0.16 -0.09 -0.17 -0.04 1.46 1.00 1skyB1 LYS 303 HG3 -0.04 -0.08 -0.19 -0.04 1.46 1.11 1skyB1 LYS 303 HD2 -0.07 0.19 0.02 -0.04 1.69 1.79 1skyB1 LYS 303 HD3 -0.18 0.02 0.04 -0.04 1.68 1.51 1skyB1 LYS 303 HE2 -0.23 -0.17 0.01 -0.04 2.99 2.56 1skyB1 LYS 303 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.91 1skyB1 LEU 304 H -0.01 0.45 -0.01 -0.55 8.37 8.26 1skyB1 LEU 304 HA 0.01 0.18 0.65 -0.75 4.35 4.44 1skyB1 LEU 304 HB2 0.03 0.07 0.02 -0.04 1.64 1.72 1skyB1 LEU 304 HB3 0.02 -0.01 -0.07 -0.04 1.64 1.53 1skyB1 LEU 304 HG 0.00 -0.04 -0.12 -0.04 1.64 1.44 1skyB1 LEU 304 HD13 0.01 0.04 -0.08 -0.04 0.93 0.86 1skyB1 LEU 304 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 1skyB1 SER 305 H 0.01 0.44 0.12 -0.55 8.46 8.48 1skyB1 SER 305 HA 0.03 0.12 0.32 -0.75 4.49 4.20 1skyB1 SER 305 HB2 0.02 -0.13 0.03 -0.04 3.95 3.83 1skyB1 SER 305 HB3 0.02 0.28 -0.18 -0.04 3.93 4.01 1skyB1 ASP 306 H 0.04 0.23 0.18 -0.55 8.40 8.29 1skyB1 ASP 306 HA 0.04 0.04 0.45 -0.75 4.63 4.40 1skyB1 ASP 306 HB2 0.02 -0.03 0.16 -0.04 2.71 2.82 1skyB1 ASP 306 HB3 0.02 0.04 0.09 -0.04 2.70 2.81 1skyB1 ALA 307 H 0.02 0.07 -0.25 -0.55 8.40 7.69 1skyB1 ALA 307 HA 0.01 0.07 0.30 -0.75 4.34 3.96 1skyB1 ALA 307 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1skyB1 LYS 308 H 0.01 0.43 -0.67 -0.55 8.42 7.65 1skyB1 LYS 308 HA 0.00 0.17 0.85 -0.75 4.32 4.60 1skyB1 LYS 308 HB2 0.01 -0.01 0.04 -0.04 1.87 1.87 1skyB1 LYS 308 HB3 0.00 0.05 0.15 -0.04 1.79 1.95 1skyB1 LYS 308 HG2 0.00 0.05 -0.00 -0.04 1.46 1.47 1skyB1 LYS 308 HG3 0.00 -0.11 -0.19 -0.04 1.46 1.12 1skyB1 LYS 308 HD2 0.00 -0.02 0.06 -0.04 1.69 1.69 1skyB1 LYS 308 HD3 0.00 0.07 0.05 -0.04 1.68 1.76 1skyB1 LYS 308 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 1skyB1 LYS 308 HE3 0.00 -0.09 0.01 -0.04 2.99 2.87 1skyB1 GLY 309 H 0.01 0.48 -0.27 -0.55 8.43 8.10 1skyB1 GLY 309 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 1skyB1 GLY 309 HA3 0.01 0.06 0.50 -0.51 4.01 4.06 1skyB1 GLY 310 H 0.04 0.00 -0.22 -0.55 8.43 7.70 1skyB1 GLY 310 HA2 0.05 0.39 -0.07 -0.51 4.01 3.87 1skyB1 GLY 310 HA3 0.08 -0.14 0.19 -0.51 4.01 3.63 1skyB1 GLY 311 H 0.06 0.02 -0.12 -0.55 8.43 7.84 1skyB1 GLY 311 HA2 0.24 0.13 0.43 -0.51 4.01 4.31 1skyB1 GLY 311 HA3 0.10 0.40 0.50 -0.51 4.01 4.50 1skyB1 SER 312 H 0.24 0.36 0.32 -0.55 8.46 8.83 1skyB1 SER 312 HA -0.06 0.16 0.63 -0.75 4.49 4.46 1skyB1 SER 312 HB2 -0.23 -0.04 -0.22 -0.04 3.95 3.41 1skyB1 SER 312 HB3 -0.32 0.16 -0.15 -0.04 3.93 3.58 1skyB1 LEU 313 H -0.04 0.43 0.19 -0.55 8.37 8.41 1skyB1 LEU 313 HA 0.00 0.30 1.07 -0.75 4.35 4.97 1skyB1 LEU 313 HB2 0.02 -0.01 0.01 -0.04 1.64 1.62 1skyB1 LEU 313 HB3 -0.01 -0.04 0.26 -0.04 1.64 1.81 1skyB1 LEU 313 HG 0.02 -0.02 -0.11 -0.04 1.64 1.50 1skyB1 LEU 313 HD13 0.01 0.01 -0.21 -0.04 0.93 0.69 1skyB1 LEU 313 HD23 -0.03 0.02 -0.35 -0.04 0.89 0.48 1skyB1 THR 314 H -0.03 0.67 0.31 -0.55 8.28 8.68 1skyB1 THR 314 HA -0.05 0.19 0.75 -0.75 4.39 4.53 1skyB1 THR 314 HB -0.03 -0.06 0.10 -0.04 4.32 4.29 1skyB1 THR 314 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.11 1skyB1 ALA 315 H -0.04 0.74 0.43 -0.55 8.40 8.98 1skyB1 ALA 315 HA -0.06 0.28 1.08 -0.75 4.34 4.89 1skyB1 ALA 315 HB3 -0.07 -0.00 -0.01 -0.04 1.41 1.28 1skyB1 LEU 316 H -0.09 0.70 0.28 -0.55 8.37 8.71 1skyB1 LEU 316 HA -0.00 0.41 0.97 -0.75 4.35 4.98 1skyB1 LEU 316 HB2 -0.05 -0.02 0.17 -0.04 1.64 1.70 1skyB1 LEU 316 HB3 0.08 -0.09 0.09 -0.04 1.64 1.67 1skyB1 LEU 316 HG 0.00 -0.00 -0.32 -0.04 1.64 1.28 1skyB1 LEU 316 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.79 1skyB1 LEU 316 HD23 0.05 0.04 0.01 -0.04 0.89 0.95 1skyB1 PRO 317 HA -0.16 0.01 0.71 -0.51 4.44 4.49 1skyB1 PRO 317 HB2 -0.07 -0.03 0.00 -0.04 2.28 2.15 1skyB1 PRO 317 HB3 -0.16 0.02 0.05 -0.04 2.02 1.89 1skyB1 PRO 317 HG2 -0.08 0.08 -0.07 -0.04 2.03 1.92 1skyB1 PRO 317 HG3 -0.11 0.07 -0.10 -0.04 2.03 1.85 1skyB1 PRO 317 HD2 -0.01 0.10 -0.14 -0.04 3.68 3.58 1skyB1 PRO 317 HD3 -0.05 0.29 -0.42 -0.04 3.65 3.43 1skyB1 PHE 318 H -0.06 0.35 0.42 -0.55 8.34 8.49 1skyB1 PHE 318 HA -0.08 0.48 1.03 -0.75 4.62 5.30 1skyB1 PHE 318 HB2 -0.09 -0.47 0.49 -0.04 3.15 3.04 1skyB1 PHE 318 HB3 -0.07 -0.07 0.06 -0.04 3.06 2.94 1skyB1 PHE 318 HD2 -0.04 0.01 -0.21 -0.04 7.28 6.99 1skyB1 PHE 318 HE2 0.04 -0.01 -0.14 -0.04 7.38 7.23 1skyB1 PHE 318 HZ 0.05 0.02 -0.08 -0.04 7.32 7.27 1skyB1 VAL 319 H -0.01 0.57 0.31 -0.55 8.24 8.56 1skyB1 VAL 319 HA -0.01 -0.11 0.77 -0.75 4.13 4.03 1skyB1 VAL 319 HB -0.05 0.09 0.00 -0.04 2.12 2.12 1skyB1 VAL 319 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.71 1skyB1 VAL 319 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.71 1skyB1 GLU 320 H -0.00 0.03 0.11 -0.55 8.60 8.20 1skyB1 GLU 320 HA -0.06 0.38 0.89 -0.75 4.29 4.75 1skyB1 GLU 320 HB2 -0.00 -0.04 0.07 -0.04 2.09 2.07 1skyB1 GLU 320 HB3 0.01 -0.04 0.15 -0.04 1.99 2.07 1skyB1 GLU 320 HG2 -0.00 0.02 -0.27 -0.04 2.34 2.04 1skyB1 GLU 320 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.24 1skyB1 THR 321 H -0.06 0.55 -0.07 -0.55 8.28 8.15 1skyB1 THR 321 HA -0.00 0.22 0.83 -0.75 4.39 4.68 1skyB1 THR 321 HB 0.00 -0.01 -0.36 -0.04 4.32 3.92 1skyB1 THR 321 HG23 -0.08 0.05 -0.31 -0.04 1.22 0.85 1skyB1 GLN 322 H 0.03 0.24 0.12 -0.55 8.47 8.31 1skyB1 GLN 322 HA 0.03 0.05 0.59 -0.75 4.36 4.27 1skyB1 GLN 322 HB2 0.04 0.02 0.17 -0.04 2.15 2.34 1skyB1 GLN 322 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 1skyB1 GLN 322 HG2 0.04 -0.01 0.02 -0.04 2.40 2.41 1skyB1 GLN 322 HG3 0.04 0.06 0.04 -0.04 2.39 2.49 1skyB1 GLN 322 HE21 0.02 0.01 -0.02 -0.04 6.97 6.95 1skyB1 GLN 322 HE22 0.03 -0.01 -0.07 -0.04 7.69 7.60 1skyB1 ALA 323 H 0.03 0.16 0.19 -0.55 8.40 8.24 1skyB1 ALA 323 HA 0.05 0.05 0.34 -0.75 4.34 4.03 1skyB1 ALA 323 HB3 0.04 0.05 -0.05 -0.04 1.41 1.41 1skyB1 GLY 324 H 0.05 0.14 -0.66 -0.55 8.43 7.42 1skyB1 GLY 324 HA2 0.11 -0.05 0.14 -0.51 4.01 3.70 1skyB1 GLY 324 HA3 0.13 0.07 0.33 -0.51 4.01 4.04 1skyB1 ASP 325 H 0.06 0.51 -0.41 -0.55 8.40 8.01 1skyB1 ASP 325 HA 0.08 0.11 0.52 -0.75 4.63 4.58 1skyB1 ASP 325 HB2 0.05 0.09 0.00 -0.04 2.71 2.81 1skyB1 ASP 325 HB3 0.05 -0.04 0.13 -0.04 2.70 2.81 1skyB1 ILE 326 H 0.12 0.35 0.20 -0.55 8.25 8.37 1skyB1 ILE 326 HA 0.01 0.04 0.35 -0.75 4.18 3.82 1skyB1 ILE 326 HB 0.13 -0.04 0.16 -0.04 1.89 2.10 1skyB1 ILE 326 HG12 0.32 0.09 0.02 -0.04 1.49 1.88 1skyB1 ILE 326 HG13 0.40 0.06 -0.02 -0.04 1.21 1.61 1skyB1 ILE 326 HG23 0.07 0.03 -0.21 -0.04 0.93 0.78 1skyB1 ILE 326 HD13 -0.31 -0.01 -0.14 -0.04 0.88 0.38 1skyB1 SER 327 H 0.07 0.08 -0.05 -0.55 8.46 8.01 1skyB1 SER 327 HA 0.06 0.09 0.16 -0.75 4.49 4.05 1skyB1 SER 327 HB2 0.05 -0.04 -0.06 -0.04 3.95 3.86 1skyB1 SER 327 HB3 0.05 0.03 0.05 -0.04 3.93 4.02 1skyB1 ALA 328 H 0.07 0.16 -1.04 -0.55 8.40 7.04 1skyB1 ALA 328 HA 0.10 -0.01 0.37 -0.75 4.34 4.04 1skyB1 ALA 328 HB3 0.09 -0.01 0.06 -0.04 1.41 1.50 1skyB1 TYR 329 H 0.24 0.07 0.15 -0.55 8.29 8.20 1skyB1 TYR 329 HA 0.06 0.13 0.36 -0.75 4.56 4.36 1skyB1 TYR 329 HB2 0.11 0.02 0.17 -0.04 3.06 3.32 1skyB1 TYR 329 HB3 0.14 -0.15 0.23 -0.04 2.98 3.16 1skyB1 TYR 329 HD2 0.25 0.02 0.00 -0.04 7.15 7.38 1skyB1 TYR 329 HE2 0.15 0.10 -0.03 -0.04 6.85 7.03 1skyB1 ILE 330 H 0.04 0.08 0.05 -0.55 8.25 7.87 1skyB1 ILE 330 HA -0.30 0.03 0.25 -0.75 4.18 3.40 1skyB1 ILE 330 HB -0.04 0.02 0.06 -0.04 1.89 1.88 1skyB1 ILE 330 HG12 -0.17 -0.03 0.11 -0.04 1.49 1.36 1skyB1 ILE 330 HG13 -0.45 0.02 0.06 -0.04 1.21 0.80 1skyB1 ILE 330 HG23 -0.06 0.00 -0.03 -0.04 0.93 0.80 1skyB1 ILE 330 HD13 -1.05 0.01 -0.03 -0.04 0.88 -0.23 1skyB1 PRO 331 HA -0.01 -0.01 0.40 -0.51 4.44 4.32 1skyB1 PRO 331 HB2 0.02 0.51 0.08 -0.04 2.28 2.86 1skyB1 PRO 331 HB3 -0.02 -0.07 -0.00 -0.04 2.02 1.89 1skyB1 PRO 331 HG2 0.03 0.09 -0.00 -0.04 2.03 2.10 1skyB1 PRO 331 HG3 0.00 -0.07 -0.10 -0.04 2.03 1.83 1skyB1 PRO 331 HD2 0.07 0.07 -0.65 -0.04 3.68 3.13 1skyB1 PRO 331 HD3 0.04 -0.06 -0.07 -0.04 3.65 3.52 1skyB1 THR 332 H 0.06 0.69 -0.11 -0.55 8.28 8.37 1skyB1 THR 332 HA 0.05 0.01 0.31 -0.75 4.39 4.02 1skyB1 THR 332 HB 0.08 -0.08 -0.01 -0.04 4.32 4.27 1skyB1 THR 332 HG23 0.07 0.06 -0.12 -0.04 1.22 1.20 1skyB1 ASN 333 H 0.03 0.49 -0.18 -0.55 8.53 8.32 1skyB1 ASN 333 HA 0.19 0.05 0.38 -0.75 4.76 4.63 1skyB1 ASN 333 HB2 -0.07 0.09 0.14 -0.04 2.88 3.01 1skyB1 ASN 333 HB3 0.09 -0.02 -0.01 -0.04 2.79 2.81 1skyB1 ASN 333 HD21 0.02 -0.07 -0.08 -0.04 7.03 6.86 1skyB1 ASN 333 HD22 -0.00 0.36 -0.02 -0.04 7.74 8.04 1skyB1 VAL 334 H 0.03 0.52 -0.02 -0.55 8.24 8.22 1skyB1 VAL 334 HA -0.00 0.00 0.19 -0.75 4.13 3.57 1skyB1 VAL 334 HB 0.03 -0.01 0.09 -0.04 2.12 2.18 1skyB1 VAL 334 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.76 1skyB1 VAL 334 HG23 -0.10 -0.02 0.01 -0.04 0.95 0.80 1skyB1 ILE 335 H 0.04 0.25 -0.90 -0.55 8.25 7.09 1skyB1 ILE 335 HA 0.01 0.03 0.66 -0.75 4.18 4.13 1skyB1 ILE 335 HB 0.04 0.12 0.11 -0.04 1.89 2.12 1skyB1 ILE 335 HG12 -0.00 -0.09 -0.06 -0.04 1.49 1.30 1skyB1 ILE 335 HG13 0.00 0.39 -0.01 -0.04 1.21 1.55 1skyB1 ILE 335 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 1skyB1 ILE 335 HD13 0.02 -0.04 -0.14 -0.04 0.88 0.67 1skyB1 SER 336 H 0.09 0.55 0.05 -0.55 8.46 8.60 1skyB1 SER 336 HA 0.07 0.09 0.47 -0.75 4.49 4.36 1skyB1 SER 336 HB2 0.12 -0.08 0.20 -0.04 3.95 4.15 1skyB1 SER 336 HB3 0.09 -0.04 0.14 -0.04 3.93 4.08 1skyB1 ILE 337 H 0.04 0.03 -1.00 -0.55 8.25 6.78 1skyB1 ILE 337 HA 0.05 0.15 0.83 -0.75 4.18 4.45 1skyB1 ILE 337 HB -0.04 0.01 0.01 -0.04 1.89 1.83 1skyB1 ILE 337 HG12 -0.12 0.01 -0.16 -0.04 1.49 1.18 1skyB1 ILE 337 HG13 0.03 0.14 -0.34 -0.04 1.21 1.00 1skyB1 ILE 337 HG23 -0.07 -0.01 -0.20 -0.04 0.93 0.62 1skyB1 ILE 337 HD13 -0.33 -0.05 -0.21 -0.04 0.88 0.24 1skyB1 THR 338 H -0.00 0.17 0.06 -0.55 8.28 7.96 1skyB1 THR 338 HA -0.01 0.09 0.54 -0.75 4.39 4.24 1skyB1 THR 338 HB -0.01 0.16 0.05 -0.04 4.32 4.47 1skyB1 THR 338 HG23 -0.04 -0.01 0.03 -0.04 1.22 1.16 1skyB1 ASP 339 H -0.01 0.42 0.40 -0.55 8.40 8.67 1skyB1 ASP 339 HA 0.01 0.13 0.57 -0.75 4.63 4.58 1skyB1 ASP 339 HB2 -0.00 -0.03 0.29 -0.04 2.71 2.93 1skyB1 ASP 339 HB3 0.00 -0.16 0.29 -0.04 2.70 2.79 1skyB1 GLY 340 H 0.01 0.38 -0.41 -0.55 8.43 7.87 1skyB1 GLY 340 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 1skyB1 GLY 340 HA3 0.02 0.14 1.01 -0.51 4.01 4.67 1skyB1 GLN 341 H 0.03 0.29 0.38 -0.55 8.47 8.63 1skyB1 GLN 341 HA 0.01 0.34 1.04 -0.75 4.36 4.99 1skyB1 GLN 341 HB2 -0.03 -0.05 -0.03 -0.04 2.15 2.01 1skyB1 GLN 341 HB3 -0.00 -0.00 -0.10 -0.04 2.02 1.87 1skyB1 GLN 341 HG2 0.06 0.01 -0.01 -0.04 2.40 2.42 1skyB1 GLN 341 HG3 0.02 -0.07 -0.11 -0.04 2.39 2.19 1skyB1 GLN 341 HE21 0.05 0.02 -0.02 -0.04 6.97 6.98 1skyB1 GLN 341 HE22 0.07 0.02 -0.02 -0.04 7.69 7.72 1skyB1 ILE 342 H 0.00 0.77 0.41 -0.55 8.25 8.88 1skyB1 ILE 342 HA 0.06 0.13 0.86 -0.75 4.18 4.47 1skyB1 ILE 342 HB 0.00 -0.06 0.15 -0.04 1.89 1.95 1skyB1 ILE 342 HG12 0.03 0.06 -0.09 -0.04 1.49 1.45 1skyB1 ILE 342 HG13 0.02 0.08 -0.22 -0.04 1.21 1.04 1skyB1 ILE 342 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.67 1skyB1 ILE 342 HD13 0.02 0.00 -0.12 -0.04 0.88 0.74 1skyB1 PHE 343 H 0.18 0.20 0.04 -0.55 8.34 8.20 1skyB1 PHE 343 HA -0.01 0.29 0.96 -0.75 4.62 5.11 1skyB1 PHE 343 HB2 0.01 0.09 -0.14 -0.04 3.15 3.07 1skyB1 PHE 343 HB3 0.01 -0.03 0.13 -0.04 3.06 3.12 1skyB1 PHE 343 HD2 0.00 0.03 -0.47 -0.04 7.28 6.80 1skyB1 PHE 343 HE2 0.01 -0.04 -0.07 -0.04 7.38 7.25 1skyB1 PHE 343 HZ 0.02 0.03 -0.01 -0.04 7.32 7.31 1skyB1 LEU 344 H 0.00 0.54 0.19 -0.55 8.37 8.56 1skyB1 LEU 344 HA 0.13 0.16 0.56 -0.75 4.35 4.43 1skyB1 LEU 344 HB2 -0.04 -0.12 0.04 -0.04 1.64 1.48 1skyB1 LEU 344 HB3 0.00 0.14 -0.10 -0.04 1.64 1.63 1skyB1 LEU 344 HG -0.08 0.04 -0.25 -0.04 1.64 1.32 1skyB1 LEU 344 HD13 -0.12 0.03 -0.42 -0.04 0.93 0.39 1skyB1 LEU 344 HD23 0.01 -0.01 -0.38 -0.04 0.89 0.47 1skyB1 GLN 345 H 0.13 0.77 0.20 -0.55 8.47 9.03 1skyB1 GLN 345 HA 0.18 -0.00 0.59 -0.75 4.36 4.38 1skyB1 GLN 345 HB2 0.05 0.34 0.16 -0.04 2.15 2.66 1skyB1 GLN 345 HB3 0.05 -0.28 -0.03 -0.04 2.02 1.72 1skyB1 GLN 345 HG2 -0.16 0.01 0.01 -0.04 2.40 2.23 1skyB1 GLN 345 HG3 -0.06 0.08 0.04 -0.04 2.39 2.41 1skyB1 GLN 345 HE21 -0.03 0.02 0.04 -0.04 6.97 6.95 1skyB1 GLN 345 HE22 -0.04 0.09 0.03 -0.04 7.69 7.72 1skyB1 SER 346 H 0.13 0.14 0.21 -0.55 8.46 8.39 1skyB1 SER 346 HA 0.09 0.12 0.35 -0.75 4.49 4.30 1skyB1 SER 346 HB2 0.10 -0.05 0.13 -0.04 3.95 4.09 1skyB1 SER 346 HB3 0.11 -0.02 0.16 -0.04 3.93 4.14 1skyB1 ASP 347 H 0.11 0.11 0.04 -0.55 8.40 8.11 1skyB1 ASP 347 HA 0.18 0.07 0.40 -0.75 4.63 4.53 1skyB1 ASP 347 HB2 0.08 0.09 0.00 -0.04 2.71 2.85 1skyB1 ASP 347 HB3 0.09 0.01 0.09 -0.04 2.70 2.86 1skyB1 LEU 348 H 0.09 0.00 -0.37 -0.55 8.37 7.54 1skyB1 LEU 348 HA 0.06 0.07 0.17 -0.75 4.35 3.89 1skyB1 LEU 348 HB2 0.08 0.00 0.04 -0.04 1.64 1.72 1skyB1 LEU 348 HB3 0.06 0.08 -0.05 -0.04 1.64 1.69 1skyB1 LEU 348 HG 0.03 0.14 -0.06 -0.04 1.64 1.71 1skyB1 LEU 348 HD13 0.02 0.02 -0.04 -0.04 0.93 0.89 1skyB1 LEU 348 HD23 0.03 -0.04 -0.02 -0.04 0.89 0.82 1skyB1 PHE 349 H 0.20 0.30 -0.42 -0.55 8.34 7.87 1skyB1 PHE 349 HA -0.10 0.02 0.39 -0.75 4.62 4.18 1skyB1 PHE 349 HB2 -0.11 0.01 0.19 -0.04 3.15 3.20 1skyB1 PHE 349 HB3 -0.19 0.09 0.26 -0.04 3.06 3.17 1skyB1 PHE 349 HD2 -0.88 -0.00 -0.06 -0.04 7.28 6.30 1skyB1 PHE 349 HE2 -0.42 -0.07 -0.09 -0.04 7.38 6.76 1skyB1 PHE 349 HZ -0.19 -0.08 -0.08 -0.04 7.32 6.94 1skyB1 PHE 350 H 0.30 0.29 0.08 -0.55 8.34 8.46 1skyB1 PHE 350 HA -0.04 0.05 0.39 -0.75 4.62 4.27 1skyB1 PHE 350 HB2 0.11 0.01 0.14 -0.04 3.15 3.37 1skyB1 PHE 350 HB3 0.06 0.01 0.03 -0.04 3.06 3.11 1skyB1 PHE 350 HD2 0.12 0.04 0.05 -0.04 7.28 7.44 1skyB1 PHE 350 HE2 0.10 -0.02 0.02 -0.04 7.38 7.45 1skyB1 PHE 350 HZ 0.12 -0.06 0.03 -0.04 7.32 7.36 1skyB1 SER 351 H 0.12 0.48 -0.25 -0.55 8.46 8.26 1skyB1 SER 351 HA 0.06 0.01 0.45 -0.75 4.49 4.26 1skyB1 SER 351 HB2 0.04 -0.00 -0.01 -0.04 3.95 3.93 1skyB1 SER 351 HB3 0.07 -0.09 0.00 -0.04 3.93 3.86 1skyB1 GLY 352 H -0.06 0.27 -0.44 -0.55 8.43 7.64 1skyB1 GLY 352 HA2 -0.17 -0.02 0.27 -0.51 4.01 3.58 1skyB1 GLY 352 HA3 -0.06 0.14 0.88 -0.51 4.01 4.46 1skyB1 VAL 353 H -0.14 0.24 0.02 -0.55 8.24 7.82 1skyB1 VAL 353 HA -0.05 0.16 0.64 -0.75 4.13 4.13 1skyB1 VAL 353 HB 0.00 -0.08 0.00 -0.04 2.12 2.00 1skyB1 VAL 353 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 1skyB1 VAL 353 HG23 -0.00 0.00 -0.28 -0.04 0.95 0.63 1skyB1 ARG 354 H -0.08 0.28 0.02 -0.55 8.46 8.13 1skyB1 ARG 354 HA -0.01 -0.05 0.84 -0.75 4.34 4.37 1skyB1 ARG 354 HB2 -0.07 0.21 0.19 -0.04 1.90 2.18 1skyB1 ARG 354 HB3 -0.05 -0.09 0.11 -0.04 1.80 1.73 1skyB1 ARG 354 HG2 -0.19 0.03 -0.03 -0.04 1.67 1.44 1skyB1 ARG 354 HG3 -0.20 -0.01 0.02 -0.04 1.67 1.44 1skyB1 ARG 354 HD2 -0.49 -0.07 -0.04 -0.04 3.22 2.57 1skyB1 ARG 354 HD3 -0.24 0.05 -0.23 -0.04 3.22 2.77 1skyB1 PRO 355 HA 0.03 -0.02 0.43 -0.51 4.44 4.37 1skyB1 PRO 355 HB2 0.01 -0.04 -0.01 -0.04 2.28 2.20 1skyB1 PRO 355 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 1skyB1 PRO 355 HG2 0.00 -0.03 0.03 -0.04 2.03 1.99 1skyB1 PRO 355 HG3 -0.00 0.03 -0.03 -0.04 2.03 1.99 1skyB1 PRO 355 HD2 -0.00 0.14 0.19 -0.04 3.68 3.96 1skyB1 PRO 355 HD3 -0.01 0.08 0.69 -0.04 3.65 4.37 1skyB1 ALA 356 H 0.09 0.10 0.17 -0.55 8.40 8.21 1skyB1 ALA 356 HA 0.05 0.26 0.22 -0.75 4.34 4.12 1skyB1 ALA 356 HB3 0.14 0.03 0.17 -0.04 1.41 1.70 1skyB1 ILE 357 H 0.03 0.29 -0.86 -0.55 8.25 7.16 1skyB1 ILE 357 HA 0.06 0.02 0.25 -0.75 4.18 3.77 1skyB1 ILE 357 HB 0.02 0.06 0.04 -0.04 1.89 1.96 1skyB1 ILE 357 HG12 0.02 0.04 -0.17 -0.04 1.49 1.35 1skyB1 ILE 357 HG13 0.02 -0.04 -0.11 -0.04 1.21 1.04 1skyB1 ILE 357 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.69 1skyB1 ILE 357 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.68 1skyB1 ASN 358 H 0.10 0.72 0.31 -0.55 8.53 9.11 1skyB1 ASN 358 HA -0.02 0.18 0.84 -0.75 4.76 5.01 1skyB1 ASN 358 HB2 -0.10 -0.05 0.10 -0.04 2.88 2.78 1skyB1 ASN 358 HB3 -0.11 -0.01 0.20 -0.04 2.79 2.83 1skyB1 ASN 358 HD21 -0.35 0.05 0.03 -0.04 7.03 6.71 1skyB1 ASN 358 HD22 -0.82 -0.04 0.01 -0.04 7.74 6.85 1skyB1 ALA 359 H 0.01 0.33 -0.23 -0.55 8.40 7.96 1skyB1 ALA 359 HA 0.02 0.03 0.25 -0.75 4.34 3.89 1skyB1 ALA 359 HB3 0.01 0.02 0.04 -0.04 1.41 1.43 1skyB1 GLY 360 H -0.01 0.02 -0.16 -0.55 8.43 7.74 1skyB1 GLY 360 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 1skyB1 GLY 360 HA3 -0.01 -0.05 0.31 -0.51 4.01 3.74 1skyB1 LEU 361 H -0.06 0.06 0.03 -0.55 8.37 7.86 1skyB1 LEU 361 HA 0.03 0.07 0.57 -0.75 4.35 4.27 1skyB1 LEU 361 HB2 -0.03 -0.04 0.05 -0.04 1.64 1.57 1skyB1 LEU 361 HB3 0.15 -0.04 0.03 -0.04 1.64 1.74 1skyB1 LEU 361 HG -0.19 -0.02 0.07 -0.04 1.64 1.45 1skyB1 LEU 361 HD13 -0.31 -0.02 0.01 -0.04 0.93 0.56 1skyB1 LEU 361 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1skyB1 SER 362 H 0.07 0.24 -0.17 -0.55 8.46 8.06 1skyB1 SER 362 HA 0.11 0.05 0.47 -0.75 4.49 4.37 1skyB1 SER 362 HB2 0.05 0.22 0.02 -0.04 3.95 4.19 1skyB1 SER 362 HB3 0.06 0.02 0.09 -0.04 3.93 4.06 1skyB1 VAL 363 H 0.05 0.67 0.42 -0.55 8.24 8.83 1skyB1 VAL 363 HA 0.03 0.13 0.63 -0.75 4.13 4.17 1skyB1 VAL 363 HB 0.04 0.24 -0.07 -0.04 2.12 2.29 1skyB1 VAL 363 HG13 0.05 -0.04 0.06 -0.04 0.97 1.00 1skyB1 VAL 363 HG23 0.03 -0.03 -0.15 -0.04 0.95 0.75 1skyB1 SER 364 H 0.02 0.35 0.18 -0.55 8.46 8.46 1skyB1 SER 364 HA 0.02 0.18 0.94 -0.75 4.49 4.87 1skyB1 SER 364 HB2 0.02 0.04 -0.15 -0.04 3.95 3.82 1skyB1 SER 364 HB3 0.02 0.00 0.03 -0.04 3.93 3.94 1skyB1 ARG 365 H 0.01 0.64 0.24 -0.55 8.46 8.80 1skyB1 ARG 365 HA 0.01 0.17 0.66 -0.75 4.34 4.43 1skyB1 ARG 365 HB2 0.01 -0.00 0.15 -0.04 1.90 2.02 1skyB1 ARG 365 HB3 0.01 0.00 0.03 -0.04 1.80 1.81 1skyB1 ARG 365 HG2 0.02 0.02 -0.11 -0.04 1.67 1.56 1skyB1 ARG 365 HG3 0.02 -0.02 -0.24 -0.04 1.67 1.38 1skyB1 ARG 365 HD2 0.02 0.03 -0.04 -0.04 3.22 3.18 1skyB1 ARG 365 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1skyB1 VAL 366 H 0.01 0.18 0.14 -0.55 8.24 8.01 1skyB1 VAL 366 HA 0.01 0.08 0.31 -0.75 4.13 3.77 1skyB1 VAL 366 HB -0.00 0.04 0.06 -0.04 2.12 2.18 1skyB1 VAL 366 HG13 -0.00 0.02 0.08 -0.04 0.97 1.02 1skyB1 VAL 366 HG23 -0.01 -0.00 -0.29 -0.04 0.95 0.61 1skyB1 GLY 367 H 0.01 -0.11 -1.44 -0.55 8.43 6.34 1skyB1 GLY 367 HA2 0.01 -0.10 0.13 -0.51 4.01 3.53 1skyB1 GLY 367 HA3 0.01 0.13 0.03 -0.51 4.01 3.67 1skyB1 GLY 368 H 0.01 -0.06 -0.08 -0.55 8.43 7.76 1skyB1 GLY 368 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 1skyB1 GLY 368 HA3 0.01 0.23 0.74 -0.51 4.01 4.48 1skyB1 ALA 369 H 0.02 0.33 -0.12 -0.55 8.40 8.08 1skyB1 ALA 369 HA 0.03 0.03 0.22 -0.75 4.34 3.86 1skyB1 ALA 369 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1skyB1 ALA 370 H 0.02 -0.26 -1.22 -0.55 8.40 6.39 1skyB1 ALA 370 HA 0.02 0.36 0.49 -0.75 4.34 4.45 1skyB1 ALA 370 HB3 0.00 -0.06 -0.29 -0.04 1.41 1.02 1skyB1 GLN 371 H 0.01 -0.03 0.03 -0.55 8.47 7.93 1skyB1 GLN 371 HA 0.01 -0.08 0.34 -0.75 4.36 3.88 1skyB1 GLN 371 HB2 0.01 0.11 0.07 -0.04 2.15 2.29 1skyB1 GLN 371 HB3 0.01 -0.05 -0.09 -0.04 2.02 1.85 1skyB1 GLN 371 HG2 0.01 0.02 0.07 -0.04 2.40 2.46 1skyB1 GLN 371 HG3 0.01 -0.12 0.06 -0.04 2.39 2.30 1skyB1 GLN 371 HE21 0.01 0.20 0.09 -0.04 6.97 7.23 1skyB1 GLN 371 HE22 0.01 0.17 0.24 -0.04 7.69 8.06 1skyB1 ILE 372 H 0.01 0.00 0.21 -0.55 8.25 7.92 1skyB1 ILE 372 HA 0.01 0.24 0.75 -0.75 4.18 4.42 1skyB1 ILE 372 HB 0.01 0.10 0.25 -0.04 1.89 2.21 1skyB1 ILE 372 HG12 0.00 -0.03 0.16 -0.04 1.49 1.58 1skyB1 ILE 372 HG13 0.00 -0.26 -0.01 -0.04 1.21 0.90 1skyB1 ILE 372 HG23 0.01 0.03 0.08 -0.04 0.93 1.01 1skyB1 ILE 372 HD13 0.00 0.02 0.02 -0.04 0.88 0.88 1skyB1 LYS 373 H 0.00 0.24 0.20 -0.55 8.42 8.30 1skyB1 LYS 373 HA -0.00 0.02 0.34 -0.75 4.32 3.92 1skyB1 LYS 373 HB2 -0.00 0.20 0.16 -0.04 1.87 2.18 1skyB1 LYS 373 HB3 -0.01 -0.14 0.04 -0.04 1.79 1.64 1skyB1 LYS 373 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 1skyB1 LYS 373 HG3 -0.00 0.08 0.08 -0.04 1.46 1.58 1skyB1 LYS 373 HD2 -0.00 0.08 0.02 -0.04 1.69 1.74 1skyB1 LYS 373 HD3 -0.01 -0.10 0.01 -0.04 1.68 1.54 1skyB1 LYS 373 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.91 1skyB1 LYS 373 HE3 -0.00 0.06 0.01 -0.04 2.99 3.02 1skyB1 ALA 374 H -0.00 0.54 -0.29 -0.55 8.40 8.10 1skyB1 ALA 374 HA -0.02 -0.03 0.22 -0.75 4.34 3.75 1skyB1 ALA 374 HB3 -0.00 -0.00 -0.11 -0.04 1.41 1.25 1skyB1 MET 375 H 0.00 0.26 -0.09 -0.55 8.47 8.09 1skyB1 MET 375 HA 0.01 -0.01 0.36 -0.75 4.52 4.13 1skyB1 MET 375 HB2 0.01 0.01 0.16 -0.04 2.15 2.28 1skyB1 MET 375 HB3 0.01 0.11 -0.07 -0.04 2.03 2.03 1skyB1 MET 375 HG2 0.01 -0.08 -0.06 -0.04 2.63 2.45 1skyB1 MET 375 HG3 0.01 0.01 -0.07 -0.04 2.56 2.47 1skyB1 MET 375 HE3 0.02 -0.02 -0.23 -0.04 2.10 1.83 1skyB1 LYS 376 H -0.00 0.38 -0.29 -0.55 8.42 7.95 1skyB1 LYS 376 HA 0.00 0.06 0.29 -0.75 4.32 3.92 1skyB1 LYS 376 HB2 -0.00 -0.00 0.08 -0.04 1.87 1.91 1skyB1 LYS 376 HB3 -0.00 -0.02 -0.09 -0.04 1.79 1.64 1skyB1 LYS 376 HG2 0.01 0.02 -0.08 -0.04 1.46 1.36 1skyB1 LYS 376 HG3 0.01 -0.02 -0.40 -0.04 1.46 1.01 1skyB1 LYS 376 HD2 0.00 -0.14 -0.20 -0.04 1.69 1.31 1skyB1 LYS 376 HD3 0.00 -0.06 -0.09 -0.04 1.68 1.49 1skyB1 LYS 376 HE2 0.01 -0.05 -0.14 -0.04 2.99 2.77 1skyB1 LYS 376 HE3 0.01 0.45 -0.13 -0.04 2.99 3.29 1skyB1 LYS 377 H -0.02 0.57 -0.10 -0.55 8.42 8.32 1skyB1 LYS 377 HA -0.01 0.03 0.41 -0.75 4.32 4.00 1skyB1 LYS 377 HB2 -0.04 -0.04 0.03 -0.04 1.87 1.79 1skyB1 LYS 377 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.77 1skyB1 LYS 377 HG2 -0.05 0.06 0.11 -0.04 1.46 1.54 1skyB1 LYS 377 HG3 -0.06 -0.24 0.19 -0.04 1.46 1.31 1skyB1 LYS 377 HD2 -0.12 -0.02 -0.05 -0.04 1.69 1.46 1skyB1 LYS 377 HD3 -0.09 0.01 0.03 -0.04 1.68 1.58 1skyB1 LYS 377 HE2 -0.13 -0.08 0.02 -0.04 2.99 2.76 1skyB1 LYS 377 HE3 -0.19 0.03 0.02 -0.04 2.99 2.81 1skyB1 VAL 378 H -0.02 0.33 -0.03 -0.55 8.24 7.97 1skyB1 VAL 378 HA 0.00 0.05 0.43 -0.75 4.13 3.86 1skyB1 VAL 378 HB 0.06 0.04 -0.20 -0.04 2.12 1.98 1skyB1 VAL 378 HG13 -0.05 0.00 -0.00 -0.04 0.97 0.87 1skyB1 VAL 378 HG23 0.01 0.10 0.09 -0.04 0.95 1.12 1skyB1 ALA 379 H 0.01 0.56 -0.05 -0.55 8.40 8.37 1skyB1 ALA 379 HA 0.02 -0.07 0.27 -0.75 4.34 3.81 1skyB1 ALA 379 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1skyB1 GLY 380 H 0.01 0.33 -0.64 -0.55 8.43 7.58 1skyB1 GLY 380 HA2 0.01 0.04 0.36 -0.51 4.01 3.92 1skyB1 GLY 380 HA3 0.01 0.09 0.33 -0.51 4.01 3.93 1skyB1 THR 381 H 0.01 0.36 0.00 -0.55 8.28 8.10 1skyB1 THR 381 HA 0.01 0.02 0.46 -0.75 4.39 4.13 1skyB1 THR 381 HB 0.01 -0.07 0.10 -0.04 4.32 4.33 1skyB1 THR 381 HG23 0.01 0.01 0.09 -0.04 1.22 1.29 1skyB1 LEU 382 H 0.02 0.33 -0.37 -0.55 8.37 7.80 1skyB1 LEU 382 HA 0.01 -0.03 0.29 -0.75 4.35 3.86 1skyB1 LEU 382 HB2 0.02 0.13 0.07 -0.04 1.64 1.82 1skyB1 LEU 382 HB3 0.01 0.03 -0.11 -0.04 1.64 1.53 1skyB1 LEU 382 HG 0.01 -0.02 -0.08 -0.04 1.64 1.51 1skyB1 LEU 382 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.81 1skyB1 LEU 382 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 1skyB1 ARG 383 H 0.01 0.46 -0.24 -0.55 8.46 8.14 1skyB1 ARG 383 HA 0.01 0.02 0.39 -0.75 4.34 4.01 1skyB1 ARG 383 HB2 0.01 0.09 0.12 -0.04 1.90 2.08 1skyB1 ARG 383 HB3 0.01 0.14 0.15 -0.04 1.80 2.06 1skyB1 ARG 383 HG2 0.02 -0.09 -0.28 -0.04 1.67 1.27 1skyB1 ARG 383 HG3 0.01 0.01 0.02 -0.04 1.67 1.68 1skyB1 ARG 383 HD2 0.01 0.07 0.03 -0.04 3.22 3.29 1skyB1 ARG 383 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 1skyB1 LEU 384 H 0.01 0.32 -0.15 -0.55 8.37 8.01 1skyB1 LEU 384 HA 0.02 0.02 0.48 -0.75 4.35 4.11 1skyB1 LEU 384 HB2 0.02 0.13 0.21 -0.04 1.64 1.96 1skyB1 LEU 384 HB3 0.02 -0.06 0.06 -0.04 1.64 1.61 1skyB1 LEU 384 HG 0.01 0.12 0.12 -0.04 1.64 1.85 1skyB1 LEU 384 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1skyB1 LEU 384 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1skyB1 ASP 385 H 0.02 0.63 0.05 -0.55 8.40 8.55 1skyB1 ASP 385 HA 0.03 -0.02 0.36 -0.75 4.63 4.25 1skyB1 ASP 385 HB2 0.01 0.10 0.06 -0.04 2.71 2.84 1skyB1 ASP 385 HB3 0.01 -0.06 -0.02 -0.04 2.70 2.60 1skyB1 LEU 386 H 0.01 0.50 -0.43 -0.55 8.37 7.91 1skyB1 LEU 386 HA 0.01 0.04 0.51 -0.75 4.35 4.15 1skyB1 LEU 386 HB2 -0.00 0.26 0.13 -0.04 1.64 1.98 1skyB1 LEU 386 HB3 0.01 0.05 0.02 -0.04 1.64 1.68 1skyB1 LEU 386 HG -0.02 -0.03 -0.03 -0.04 1.64 1.52 1skyB1 LEU 386 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 1skyB1 LEU 386 HD23 -0.11 -0.00 -0.02 -0.04 0.89 0.72 1skyB1 ALA 387 H 0.03 0.53 -0.01 -0.55 8.40 8.40 1skyB1 ALA 387 HA 0.04 -0.03 0.38 -0.75 4.34 3.98 1skyB1 ALA 387 HB3 0.02 0.01 0.17 -0.04 1.41 1.57 1skyB1 ALA 388 H 0.05 0.63 0.03 -0.55 8.40 8.55 1skyB1 ALA 388 HA 0.03 -0.01 0.36 -0.75 4.34 3.96 1skyB1 ALA 388 HB3 0.04 0.00 0.07 -0.04 1.41 1.48 1skyB1 TYR 389 H 0.17 0.36 -0.23 -0.55 8.29 8.04 1skyB1 TYR 389 HA 0.00 -0.06 0.26 -0.75 4.56 4.01 1skyB1 TYR 389 HB2 0.00 0.03 0.13 -0.04 3.06 3.18 1skyB1 TYR 389 HB3 0.00 0.14 0.14 -0.04 2.98 3.22 1skyB1 TYR 389 HD2 0.00 -0.01 -0.23 -0.04 7.15 6.87 1skyB1 TYR 389 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 1skyB1 ARG 390 H 0.14 0.50 -0.38 -0.55 8.46 8.17 1skyB1 ARG 390 HA 0.12 0.02 0.46 -0.75 4.34 4.19 1skyB1 ARG 390 HB2 0.06 0.22 0.24 -0.04 1.90 2.37 1skyB1 ARG 390 HB3 0.04 -0.11 0.01 -0.04 1.80 1.71 1skyB1 ARG 390 HG2 0.09 -0.07 0.05 -0.04 1.67 1.70 1skyB1 ARG 390 HG3 0.10 0.30 0.05 -0.04 1.67 2.07 1skyB1 ARG 390 HD2 0.02 -0.05 0.01 -0.04 3.22 3.16 1skyB1 ARG 390 HD3 0.02 -0.15 -0.01 -0.04 3.22 3.05 1skyB1 GLU 391 H 0.02 0.47 0.05 -0.55 8.60 8.59 1skyB1 GLU 391 HA -0.00 0.06 0.52 -0.75 4.29 4.12 1skyB1 GLU 391 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 1skyB1 GLU 391 HB3 -0.00 0.03 0.07 -0.04 1.99 2.05 1skyB1 GLU 391 HG2 -0.01 0.00 0.00 -0.04 2.34 2.30 1skyB1 GLU 391 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.34 1skyB1 LEU 392 H -0.05 0.40 -0.27 -0.55 8.37 7.90 1skyB1 LEU 392 HA -0.05 -0.01 0.47 -0.75 4.35 4.01 1skyB1 LEU 392 HB2 -0.19 0.15 0.02 -0.04 1.64 1.58 1skyB1 LEU 392 HB3 -0.11 -0.08 0.02 -0.04 1.64 1.43 1skyB1 LEU 392 HG -0.04 0.35 -0.09 -0.04 1.64 1.82 1skyB1 LEU 392 HD13 -0.06 -0.04 -0.10 -0.04 0.93 0.69 1skyB1 LEU 392 HD23 -0.03 -0.04 -0.04 -0.04 0.89 0.74 1skyB1 GLU 393 H -0.10 0.38 -0.34 -0.55 8.60 7.99 1skyB1 GLU 393 HA -0.08 0.24 0.73 -0.75 4.29 4.43 1skyB1 GLU 393 HB2 -0.16 0.03 0.06 -0.04 2.09 1.99 1skyB1 GLU 393 HB3 -0.09 0.00 0.04 -0.04 1.99 1.90 1skyB1 GLU 393 HG2 -0.13 0.09 -0.11 -0.04 2.34 2.14 1skyB1 GLU 393 HG3 -0.24 -0.12 -0.49 -0.04 2.34 1.44 1skyB1 PHE 395 HA -0.06 -0.04 0.19 -0.75 4.62 3.95 1skyB1 PHE 395 HB2 -0.04 0.00 0.07 -0.04 3.15 3.14 1skyB1 PHE 395 HB3 -0.06 0.01 -0.03 -0.04 3.06 2.93 1skyB1 PHE 395 HD2 -0.05 0.01 -0.02 -0.04 7.28 7.17 1skyB1 PHE 395 HE2 -0.03 -0.01 0.02 -0.04 7.38 7.32 1skyB1 PHE 395 HZ -0.01 -0.01 0.02 -0.04 7.32 7.28 1skyB1 ALA 396 H -0.01 0.27 0.11 -0.55 8.40 8.22 1skyB1 ALA 396 HA -0.23 0.00 0.55 -0.75 4.34 3.91 1skyB1 ALA 396 HB3 -0.07 0.02 0.11 -0.04 1.41 1.44 1skyB1 GLN 397 H -0.49 0.37 0.13 -0.55 8.47 7.94 1skyB1 GLN 397 HA -0.13 0.09 0.38 -0.75 4.36 3.95 1skyB1 GLN 397 HB2 -0.29 0.07 0.08 -0.04 2.15 1.97 1skyB1 GLN 397 HB3 -0.23 -0.09 0.11 -0.04 2.02 1.77 1skyB1 GLN 397 HG2 -0.04 0.03 -0.00 -0.04 2.40 2.35 1skyB1 GLN 397 HG3 -0.02 -0.04 -0.01 -0.04 2.39 2.28 1skyB1 GLN 397 HE21 0.06 -0.02 -0.06 -0.04 6.97 6.91 1skyB1 GLN 397 HE22 0.03 0.01 -0.03 -0.04 7.69 7.65 1skyB1 PHE 398 H -0.97 0.06 -0.03 -0.55 8.34 6.85 1skyB1 PHE 398 HA -0.03 0.29 0.74 -0.75 4.62 4.86 1skyB1 PHE 398 HB2 -0.02 0.03 0.08 -0.04 3.15 3.19 1skyB1 PHE 398 HB3 -0.03 0.02 -0.02 -0.04 3.06 2.98 1skyB1 PHE 398 HD2 -0.04 0.03 0.01 -0.04 7.28 7.23 1skyB1 PHE 398 HE2 -0.05 -0.00 0.03 -0.04 7.38 7.32 1skyB1 PHE 398 HZ -0.04 -0.01 0.03 -0.04 7.32 7.25 1skyB1 SER 400 HA -0.01 -0.07 0.28 -0.75 4.49 3.93 1skyB1 SER 400 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 1skyB1 SER 400 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 1skyB1 ASP 401 H -0.02 0.06 0.05 -0.55 8.40 7.94 1skyB1 ASP 401 HA -0.01 0.17 0.56 -0.75 4.63 4.59 1skyB1 ASP 401 HB2 -0.02 0.01 0.11 -0.04 2.71 2.77 1skyB1 ASP 401 HB3 -0.03 0.09 0.07 -0.04 2.70 2.78 1skyB1 ASP 403 HA -0.00 -0.05 0.33 -0.75 4.63 4.16 1skyB1 ASP 403 HB2 -0.00 0.10 0.12 -0.04 2.71 2.89 1skyB1 ASP 403 HB3 -0.01 0.01 0.06 -0.04 2.70 2.72 1skyB1 LYS 404 H -0.00 0.13 0.18 -0.55 8.42 8.17 1skyB1 LYS 404 HA -0.00 0.21 0.62 -0.75 4.32 4.40 1skyB1 LYS 404 HB2 0.00 0.06 0.12 -0.04 1.87 2.01 1skyB1 LYS 404 HB3 0.00 -0.03 0.13 -0.04 1.79 1.85 1skyB1 LYS 404 HG2 0.00 -0.01 -0.12 -0.04 1.46 1.29 1skyB1 LYS 404 HG3 0.00 0.03 0.07 -0.04 1.46 1.53 1skyB1 LYS 404 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1skyB1 LYS 404 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1skyB1 LYS 404 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1skyB1 LYS 404 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 1skyB1 ALA 405 H 0.00 0.10 0.05 -0.55 8.40 8.01 1skyB1 ALA 405 HA 0.00 0.11 0.39 -0.75 4.34 4.09 1skyB1 ALA 405 HB3 0.00 0.03 0.07 -0.04 1.41 1.48 1skyB1 THR 406 H -0.00 0.12 -0.55 -0.55 8.28 7.30 1skyB1 THR 406 HA 0.00 0.06 0.46 -0.75 4.39 4.16 1skyB1 THR 406 HB -0.02 0.06 -0.04 -0.04 4.32 4.28 1skyB1 THR 406 HG23 -0.01 -0.00 -0.02 -0.04 1.22 1.15 1skyB1 GLN 407 H -0.00 0.28 -0.31 -0.55 8.47 7.90 1skyB1 GLN 407 HA -0.00 0.07 0.39 -0.75 4.36 4.06 1skyB1 GLN 407 HB2 0.00 0.15 0.16 -0.04 2.15 2.42 1skyB1 GLN 407 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 1skyB1 GLN 407 HG2 -0.00 -0.01 0.04 -0.04 2.40 2.39 1skyB1 GLN 407 HG3 -0.00 0.20 0.13 -0.04 2.39 2.68 1skyB1 GLN 407 HE21 0.00 -0.03 0.01 -0.04 6.97 6.91 1skyB1 GLN 407 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 1skyB1 ALA 408 H 0.01 0.22 -0.55 -0.55 8.40 7.53 1skyB1 ALA 408 HA 0.01 0.09 0.59 -0.75 4.34 4.28 1skyB1 ALA 408 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 1skyB1 ASN 409 H 0.02 0.29 -0.04 -0.55 8.53 8.25 1skyB1 ASN 409 HA 0.03 0.02 0.42 -0.75 4.76 4.48 1skyB1 ASN 409 HB2 0.02 0.11 0.20 -0.04 2.88 3.17 1skyB1 ASN 409 HB3 0.04 -0.02 0.00 -0.04 2.79 2.78 1skyB1 ASN 409 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.88 1skyB1 ASN 409 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 1skyB1 VAL 410 H 0.03 0.56 -0.13 -0.55 8.24 8.15 1skyB1 VAL 410 HA 0.18 0.01 0.30 -0.75 4.13 3.87 1skyB1 VAL 410 HB 0.02 0.08 0.03 -0.04 2.12 2.22 1skyB1 VAL 410 HG13 0.06 -0.01 -0.01 -0.04 0.97 0.98 1skyB1 VAL 410 HG23 -0.07 0.06 0.02 -0.04 0.95 0.91 1skyB1 ALA 411 H 0.05 0.29 -0.82 -0.55 8.40 7.37 1skyB1 ALA 411 HA 0.04 0.05 0.33 -0.75 4.34 4.01 1skyB1 ALA 411 HB3 0.02 0.03 0.19 -0.04 1.41 1.61 1skyB1 ARG 412 H 0.02 0.22 0.14 -0.55 8.46 8.29 1skyB1 ARG 412 HA 0.01 0.04 0.44 -0.75 4.34 4.07 1skyB1 ARG 412 HB2 -0.00 0.09 0.13 -0.04 1.90 2.07 1skyB1 ARG 412 HB3 -0.00 -0.05 0.18 -0.04 1.80 1.89 1skyB1 ARG 412 HG2 0.01 0.01 0.15 -0.04 1.67 1.80 1skyB1 ARG 412 HG3 0.01 0.03 -0.05 -0.04 1.67 1.62 1skyB1 ARG 412 HD2 0.00 -0.02 0.05 -0.04 3.22 3.21 1skyB1 ARG 412 HD3 -0.00 0.08 0.07 -0.04 3.22 3.33 1skyB1 GLY 413 H 0.06 0.32 -0.43 -0.55 8.43 7.84 1skyB1 GLY 413 HA2 -0.05 -0.01 0.30 -0.51 4.01 3.74 1skyB1 GLY 413 HA3 0.14 0.15 0.25 -0.51 4.01 4.03 1skyB1 ALA 414 H 0.08 0.66 -0.23 -0.55 8.40 8.36 1skyB1 ALA 414 HA -0.20 0.04 0.54 -0.75 4.34 3.96 1skyB1 ALA 414 HB3 0.14 0.03 0.16 -0.04 1.41 1.69 1skyB1 ARG 415 H -0.02 0.27 -0.22 -0.55 8.46 7.94 1skyB1 ARG 415 HA -0.01 0.03 0.56 -0.75 4.34 4.16 1skyB1 ARG 415 HB2 0.00 0.03 0.14 -0.04 1.90 2.04 1skyB1 ARG 415 HB3 0.01 -0.05 -0.06 -0.04 1.80 1.66 1skyB1 ARG 415 HG2 0.03 0.07 -0.10 -0.04 1.67 1.63 1skyB1 ARG 415 HG3 0.01 -0.12 -0.04 -0.04 1.67 1.47 1skyB1 ARG 415 HD2 0.01 -0.09 -0.12 -0.04 3.22 2.98 1skyB1 ARG 415 HD3 0.01 0.19 -0.05 -0.04 3.22 3.33 1skyB1 THR 416 H -0.08 0.59 -0.13 -0.55 8.28 8.11 1skyB1 THR 416 HA -0.03 0.01 0.37 -0.75 4.39 3.99 1skyB1 THR 416 HB -0.05 -0.05 -0.03 -0.04 4.32 4.15 1skyB1 THR 416 HG23 -0.03 0.07 -0.11 -0.04 1.22 1.11 1skyB1 VAL 417 H -0.19 0.41 -0.16 -0.55 8.24 7.75 1skyB1 VAL 417 HA -0.10 -0.02 0.26 -0.75 4.13 3.52 1skyB1 VAL 417 HB -0.15 0.20 0.06 -0.04 2.12 2.18 1skyB1 VAL 417 HG13 -0.06 -0.01 -0.04 -0.04 0.97 0.82 1skyB1 VAL 417 HG23 -0.42 0.07 0.10 -0.04 0.95 0.66 1skyB1 GLU 418 H -0.05 0.21 -0.77 -0.55 8.60 7.44 1skyB1 GLU 418 HA -0.02 0.08 0.57 -0.75 4.29 4.16 1skyB1 GLU 418 HB2 -0.01 0.15 0.11 -0.04 2.09 2.31 1skyB1 GLU 418 HB3 -0.00 -0.12 0.07 -0.04 1.99 1.89 1skyB1 GLU 418 HG2 -0.02 0.16 0.06 -0.04 2.34 2.50 1skyB1 GLU 418 HG3 -0.00 -0.08 0.10 -0.04 2.34 2.32 1skyB1 VAL 419 H -0.03 0.56 -0.02 -0.55 8.24 8.20 1skyB1 VAL 419 HA -0.02 0.07 0.63 -0.75 4.13 4.06 1skyB1 VAL 419 HB -0.02 0.09 0.14 -0.04 2.12 2.29 1skyB1 VAL 419 HG13 -0.01 -0.03 -0.23 -0.04 0.97 0.66 1skyB1 VAL 419 HG23 -0.03 -0.00 -0.06 -0.04 0.95 0.81 1skyB1 LEU 420 H -0.03 0.44 -0.09 -0.55 8.37 8.15 1skyB1 LEU 420 HA -0.00 -0.08 0.39 -0.75 4.35 3.91 1skyB1 LEU 420 HB2 -0.03 0.11 -0.01 -0.04 1.64 1.67 1skyB1 LEU 420 HB3 -0.01 -0.12 -0.04 -0.04 1.64 1.43 1skyB1 LEU 420 HG -0.03 0.16 -0.19 -0.04 1.64 1.54 1skyB1 LEU 420 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.76 1skyB1 LEU 420 HD23 -0.00 -0.03 -0.17 -0.04 0.89 0.65 1skyB1 LYS 421 H -0.02 0.28 -0.24 -0.55 8.42 7.88 1skyB1 LYS 421 HA -0.02 -0.02 0.27 -0.75 4.32 3.80 1skyB1 LYS 421 HB2 -0.02 0.12 0.06 -0.04 1.87 1.99 1skyB1 LYS 421 HB3 -0.02 -0.05 -0.02 -0.04 1.79 1.66 1skyB1 LYS 421 HG2 -0.02 -0.14 0.01 -0.04 1.46 1.27 1skyB1 LYS 421 HG3 -0.03 0.48 0.20 -0.04 1.46 2.08 1skyB1 LYS 421 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.61 1skyB1 LYS 421 HD3 -0.03 -0.06 0.03 -0.04 1.68 1.59 1skyB1 LYS 421 HE2 -0.03 0.04 0.17 -0.04 2.99 3.14 1skyB1 LYS 421 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1skyB1 GLN 422 H -0.01 0.61 0.68 -0.55 8.47 9.20 1skyB1 GLN 422 HA 0.00 0.19 0.92 -0.75 4.36 4.72 1skyB1 GLN 422 HB2 0.01 0.10 -0.07 -0.04 2.15 2.15 1skyB1 GLN 422 HB3 -0.00 -0.15 -0.01 -0.04 2.02 1.81 1skyB1 GLN 422 HG2 0.00 0.13 -0.04 -0.04 2.40 2.45 1skyB1 GLN 422 HG3 0.02 0.03 0.13 -0.04 2.39 2.53 1skyB1 GLN 422 HE21 -0.00 0.02 0.05 -0.04 6.97 7.00 1skyB1 GLN 422 HE22 -0.00 0.19 -0.06 -0.04 7.69 7.78 1skyB1 ASP 423 H 0.00 0.19 0.14 -0.55 8.40 8.18 1skyB1 ASP 423 HA -0.03 0.05 0.80 -0.75 4.63 4.70 1skyB1 ASP 423 HB2 0.00 0.02 0.15 -0.04 2.71 2.84 1skyB1 ASP 423 HB3 -0.00 0.08 0.01 -0.04 2.70 2.74 1skyB1 LEU 424 H -0.06 0.10 0.15 -0.55 8.37 8.01 1skyB1 LEU 424 HA -0.09 -0.02 0.30 -0.75 4.35 3.79 1skyB1 LEU 424 HB2 -0.11 0.02 0.14 -0.04 1.64 1.65 1skyB1 LEU 424 HB3 -0.17 0.05 0.01 -0.04 1.64 1.49 1skyB1 LEU 424 HG -0.22 -0.06 0.03 -0.04 1.64 1.35 1skyB1 LEU 424 HD13 -0.14 -0.01 -0.00 -0.04 0.93 0.73 1skyB1 LEU 424 HD23 -0.96 -0.00 -0.06 -0.04 0.89 -0.17 1skyB1 HIS 425 H -0.11 0.04 0.08 -0.55 8.41 7.87 1skyB1 HIS 425 HA -0.02 -0.01 0.27 -0.75 4.63 4.11 1skyB1 HIS 425 HB2 0.06 0.12 -0.24 -0.04 3.26 3.16 1skyB1 HIS 425 HB3 0.20 0.07 0.15 -0.04 3.20 3.58 1skyB1 HIS 425 HD2 -0.17 0.02 -0.03 -0.04 6.97 6.75 1skyB1 HIS 425 HE1 -0.05 -0.03 -0.04 -0.04 7.75 7.58 1skyB1 GLN 426 H 0.05 0.26 -0.65 -0.55 8.47 7.58 1skyB1 GLN 426 HA 0.05 0.21 0.85 -0.75 4.36 4.72 1skyB1 GLN 426 HB2 0.01 0.01 0.18 -0.04 2.15 2.31 1skyB1 GLN 426 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.97 1skyB1 GLN 426 HG2 0.07 -0.01 -0.33 -0.04 2.40 2.09 1skyB1 GLN 426 HG3 0.03 0.12 -0.20 -0.04 2.39 2.30 1skyB1 GLN 426 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 1skyB1 GLN 426 HE22 0.02 -0.00 -0.06 -0.04 7.69 7.61 1skyB1 PRO 427 HA -0.01 0.07 0.49 -0.51 4.44 4.48 1skyB1 PRO 427 HB2 -0.00 0.00 -0.08 -0.04 2.28 2.16 1skyB1 PRO 427 HB3 0.01 0.05 -0.07 -0.04 2.02 1.97 1skyB1 PRO 427 HG2 0.06 0.08 -0.10 -0.04 2.03 2.03 1skyB1 PRO 427 HG3 0.06 -0.07 -0.12 -0.04 2.03 1.85 1skyB1 PRO 427 HD2 0.04 0.10 0.14 -0.04 3.68 3.91 1skyB1 PRO 427 HD3 0.10 0.42 -0.36 -0.04 3.65 3.77 1skyB1 ILE 428 H -0.04 0.42 0.27 -0.55 8.25 8.36 1skyB1 ILE 428 HA -0.16 0.21 0.82 -0.75 4.18 4.30 1skyB1 ILE 428 HB -0.05 -0.01 0.14 -0.04 1.89 1.93 1skyB1 ILE 428 HG12 -0.28 0.01 -0.09 -0.04 1.49 1.09 1skyB1 ILE 428 HG13 -0.08 0.15 -0.13 -0.04 1.21 1.11 1skyB1 ILE 428 HG23 -0.19 -0.01 -0.24 -0.04 0.93 0.45 1skyB1 ILE 428 HD13 0.05 -0.03 0.01 -0.04 0.88 0.87 1skyB1 PRO 429 HA -0.05 0.08 0.47 -0.51 4.44 4.42 1skyB1 PRO 429 HB2 -0.07 -0.11 -0.02 -0.04 2.28 2.05 1skyB1 PRO 429 HB3 -0.07 0.14 0.08 -0.04 2.02 2.13 1skyB1 PRO 429 HG2 -0.14 -0.15 0.07 -0.04 2.03 1.76 1skyB1 PRO 429 HG3 -0.12 0.11 0.06 -0.04 2.03 2.05 1skyB1 PRO 429 HD2 -0.22 0.11 0.24 -0.04 3.68 3.76 1skyB1 PRO 429 HD3 -0.12 0.30 0.15 -0.04 3.65 3.94 1skyB1 VAL 430 H -0.03 0.19 0.14 -0.55 8.24 7.98 1skyB1 VAL 430 HA -0.01 0.09 0.19 -0.75 4.13 3.65 1skyB1 VAL 430 HB -0.01 0.02 0.02 -0.04 2.12 2.11 1skyB1 VAL 430 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.88 1skyB1 VAL 430 HG23 -0.02 0.02 0.10 -0.04 0.95 1.01 1skyB1 GLU 431 H -0.03 0.14 -0.13 -0.55 8.60 8.03 1skyB1 GLU 431 HA -0.01 0.07 0.28 -0.75 4.29 3.88 1skyB1 GLU 431 HB2 -0.04 -0.01 0.04 -0.04 2.09 2.03 1skyB1 GLU 431 HB3 -0.03 0.08 0.04 -0.04 1.99 2.05 1skyB1 GLU 431 HG2 -0.03 0.04 -0.03 -0.04 2.34 2.28 1skyB1 GLU 431 HG3 -0.02 0.00 0.01 -0.04 2.34 2.29 1skyB1 LYS 432 H -0.06 0.19 -0.14 -0.55 8.42 7.85 1skyB1 LYS 432 HA -0.03 0.03 0.35 -0.75 4.32 3.91 1skyB1 LYS 432 HB2 0.07 0.02 0.09 -0.04 1.87 2.01 1skyB1 LYS 432 HB3 -0.08 -0.02 0.06 -0.04 1.79 1.71 1skyB1 LYS 432 HG2 -0.18 0.02 0.01 -0.04 1.46 1.27 1skyB1 LYS 432 HG3 -0.25 0.06 -0.25 -0.04 1.46 0.97 1skyB1 LYS 432 HD2 -0.57 -0.03 -0.02 -0.04 1.69 1.03 1skyB1 LYS 432 HD3 -0.27 -0.00 -0.01 -0.04 1.68 1.36 1skyB1 LYS 432 HE2 -0.40 0.02 0.04 -0.04 2.99 2.62 1skyB1 LYS 432 HE3 -1.08 -0.01 -0.05 -0.04 2.99 1.81 1skyB1 GLN 433 H -0.00 0.26 -0.72 -0.55 8.47 7.46 1skyB1 GLN 433 HA 0.15 0.06 0.39 -0.75 4.36 4.20 1skyB1 GLN 433 HB2 -0.01 0.15 -0.23 -0.04 2.15 2.02 1skyB1 GLN 433 HB3 0.01 0.06 0.00 -0.04 2.02 2.06 1skyB1 GLN 433 HG2 0.04 -0.03 -0.17 -0.04 2.40 2.20 1skyB1 GLN 433 HG3 0.06 0.01 -0.06 -0.04 2.39 2.36 1skyB1 GLN 433 HE21 -0.01 -0.15 -0.19 -0.04 6.97 6.58 1skyB1 GLN 433 HE22 -0.02 0.13 -0.39 -0.04 7.69 7.37 1skyB1 VAL 434 H 0.03 0.60 -0.02 -0.55 8.24 8.30 1skyB1 VAL 434 HA 0.05 0.07 0.36 -0.75 4.13 3.86 1skyB1 VAL 434 HB 0.02 0.02 -0.13 -0.04 2.12 1.99 1skyB1 VAL 434 HG13 0.01 0.08 -0.12 -0.04 0.97 0.90 1skyB1 VAL 434 HG23 0.03 0.12 -0.11 -0.04 0.95 0.94 1skyB1 LEU 435 H 0.06 0.28 -0.38 -0.55 8.37 7.78 1skyB1 LEU 435 HA 0.29 0.09 0.48 -0.75 4.35 4.46 1skyB1 LEU 435 HB2 -0.09 0.15 0.06 -0.04 1.64 1.73 1skyB1 LEU 435 HB3 0.04 -0.01 -0.02 -0.04 1.64 1.61 1skyB1 LEU 435 HG 0.03 0.13 -0.00 -0.04 1.64 1.76 1skyB1 LEU 435 HD13 -0.09 -0.03 -0.08 -0.04 0.93 0.69 1skyB1 LEU 435 HD23 0.15 -0.00 -0.08 -0.04 0.89 0.92 1skyB1 ILE 436 H 0.06 0.36 -0.15 -0.55 8.25 7.97 1skyB1 ILE 436 HA 0.08 0.04 0.42 -0.75 4.18 3.96 1skyB1 ILE 436 HB 0.02 0.10 0.12 -0.04 1.89 2.09 1skyB1 ILE 436 HG12 -0.90 0.04 0.01 -0.04 1.49 0.60 1skyB1 ILE 436 HG13 -0.31 -0.03 0.01 -0.04 1.21 0.84 1skyB1 ILE 436 HG23 -0.11 0.01 -0.16 -0.04 0.93 0.62 1skyB1 ILE 436 HD13 -0.32 0.10 -0.04 -0.04 0.88 0.58 1skyB1 ILE 437 H 0.08 0.42 -0.28 -0.55 8.25 7.92 1skyB1 ILE 437 HA 0.05 0.04 0.24 -0.75 4.18 3.76 1skyB1 ILE 437 HB 0.05 0.12 0.03 -0.04 1.89 2.05 1skyB1 ILE 437 HG12 0.03 -0.02 -0.12 -0.04 1.49 1.34 1skyB1 ILE 437 HG13 0.05 -0.00 -0.08 -0.04 1.21 1.13 1skyB1 ILE 437 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.79 1skyB1 ILE 437 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.75 1skyB1 TYR 438 H 0.23 0.06 -1.04 -0.55 8.29 6.99 1skyB1 TYR 438 HA 0.06 0.03 0.39 -0.75 4.56 4.28 1skyB1 TYR 438 HB2 0.07 0.14 0.14 -0.04 3.06 3.37 1skyB1 TYR 438 HB3 0.12 0.31 0.27 -0.04 2.98 3.64 1skyB1 TYR 438 HD2 0.10 -0.05 -0.05 -0.04 7.15 7.11 1skyB1 TYR 438 HE2 0.12 -0.06 -0.12 -0.04 6.85 6.75 1skyB1 ALA 439 H 0.12 0.66 0.06 -0.55 8.40 8.70 1skyB1 ALA 439 HA 0.07 -0.01 0.29 -0.75 4.34 3.93 1skyB1 ALA 439 HB3 0.00 0.05 0.03 -0.04 1.41 1.45 1skyB1 LEU 440 H 0.04 0.44 -0.22 -0.55 8.37 8.08 1skyB1 LEU 440 HA 0.02 -0.13 0.16 -0.75 4.35 3.65 1skyB1 LEU 440 HB2 0.02 -0.05 -0.02 -0.04 1.64 1.55 1skyB1 LEU 440 HB3 0.03 0.05 -0.02 -0.04 1.64 1.65 1skyB1 LEU 440 HG 0.01 -0.01 -0.31 -0.04 1.64 1.29 1skyB1 LEU 440 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.74 1skyB1 LEU 440 HD23 0.03 0.05 -0.14 -0.04 0.89 0.80 1skyB1 THR 441 H 0.06 0.52 -0.59 -0.55 8.28 7.72 1skyB1 THR 441 HA 0.00 0.08 0.76 -0.75 4.39 4.48 1skyB1 THR 441 HB 0.06 0.09 0.05 -0.04 4.32 4.48 1skyB1 THR 441 HG23 0.14 0.07 0.01 -0.04 1.22 1.40 1skyB1 ARG 442 H -0.08 0.56 -0.10 -0.55 8.46 8.29 1skyB1 ARG 442 HA -0.16 0.17 0.87 -0.75 4.34 4.46 1skyB1 ARG 442 HB2 0.15 0.05 -0.04 -0.04 1.90 2.02 1skyB1 ARG 442 HB3 -0.76 -0.05 0.09 -0.04 1.80 1.05 1skyB1 ARG 442 HG2 0.03 -0.01 0.06 -0.04 1.67 1.71 1skyB1 ARG 442 HG3 -0.73 -0.04 0.19 -0.04 1.67 1.05 1skyB1 ARG 442 HD2 0.02 -0.04 0.04 -0.04 3.22 3.20 1skyB1 ARG 442 HD3 -0.07 0.05 0.11 -0.04 3.22 3.27 1skyB1 GLY 443 H -0.15 0.23 -0.35 -0.55 8.43 7.62 1skyB1 GLY 443 HA2 -0.10 -0.02 0.36 -0.51 4.01 3.74 1skyB1 GLY 443 HA3 -0.19 0.13 0.33 -0.51 4.01 3.76 1skyB1 PHE 444 H -0.52 0.31 -0.73 -0.55 8.34 6.84 1skyB1 PHE 444 HA -0.27 0.06 0.22 -0.75 4.62 3.87 1skyB1 PHE 444 HB2 -0.27 -0.09 0.04 -0.04 3.15 2.79 1skyB1 PHE 444 HB3 -0.38 -0.03 0.15 -0.04 3.06 2.75 1skyB1 PHE 444 HD2 -0.70 -0.07 -0.00 -0.04 7.28 6.47 1skyB1 PHE 444 HE2 -0.48 -0.05 0.03 -0.04 7.38 6.84 1skyB1 PHE 444 HZ -0.04 -0.10 0.11 -0.04 7.32 7.25 1skyB1 LEU 445 H -0.01 -0.06 -1.05 -0.55 8.37 6.71 1skyB1 LEU 445 HA -0.03 0.17 0.75 -0.75 4.35 4.48 1skyB1 LEU 445 HB2 0.23 -0.06 -0.45 -0.04 1.64 1.32 1skyB1 LEU 445 HB3 0.08 -0.00 -0.14 -0.04 1.64 1.54 1skyB1 LEU 445 HG 0.55 0.02 0.04 -0.04 1.64 2.21 1skyB1 LEU 445 HD13 0.09 -0.00 -0.08 -0.04 0.93 0.90 1skyB1 LEU 445 HD23 0.09 0.01 -0.11 -0.04 0.89 0.84 1skyB1 ASP 446 H -0.02 0.09 0.08 -0.55 8.40 8.00 1skyB1 ASP 446 HA 0.00 0.07 0.25 -0.75 4.63 4.20 1skyB1 ASP 446 HB2 -0.02 -0.07 0.19 -0.04 2.71 2.77 1skyB1 ASP 446 HB3 -0.02 0.07 0.09 -0.04 2.70 2.80 1skyB1 ASP 447 H -0.02 0.09 -0.40 -0.55 8.40 7.53 1skyB1 ASP 447 HA -0.00 0.06 0.48 -0.75 4.63 4.42 1skyB1 ASP 447 HB2 0.01 -0.01 0.01 -0.04 2.71 2.68 1skyB1 ASP 447 HB3 0.03 -0.03 0.01 -0.04 2.70 2.67 1skyB1 ILE 448 H -0.06 0.38 -0.22 -0.55 8.25 7.80 1skyB1 ILE 448 HA -0.05 0.11 0.75 -0.75 4.18 4.24 1skyB1 ILE 448 HB -0.11 0.07 0.10 -0.04 1.89 1.90 1skyB1 ILE 448 HG12 -0.15 0.03 -0.05 -0.04 1.49 1.29 1skyB1 ILE 448 HG13 -0.22 -0.09 -0.06 -0.04 1.21 0.79 1skyB1 ILE 448 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.72 1skyB1 ILE 448 HD13 -0.63 0.00 0.04 -0.04 0.88 0.25 1skyB1 PRO 449 HA 0.01 0.15 0.43 -0.51 4.44 4.52 1skyB1 PRO 449 HB2 0.00 -0.15 0.02 -0.04 2.28 2.11 1skyB1 PRO 449 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1skyB1 PRO 449 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 1skyB1 PRO 449 HG3 -0.00 0.14 0.06 -0.04 2.03 2.19 1skyB1 PRO 449 HD2 -0.01 -0.01 0.20 -0.04 3.68 3.82 1skyB1 PRO 449 HD3 -0.02 0.36 0.33 -0.04 3.65 4.28 1skyB1 VAL 450 H 0.02 0.21 0.14 -0.55 8.24 8.06 1skyB1 VAL 450 HA 0.02 0.08 0.28 -0.75 4.13 3.76 1skyB1 VAL 450 HB 0.01 0.06 0.06 -0.04 2.12 2.22 1skyB1 VAL 450 HG13 0.02 0.02 -0.04 -0.04 0.97 0.92 1skyB1 VAL 450 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 1skyB1 GLU 451 H 0.01 0.03 -0.49 -0.55 8.60 7.60 1skyB1 GLU 451 HA 0.01 0.09 0.35 -0.75 4.29 3.98 1skyB1 GLU 451 HB2 0.01 0.00 0.00 -0.04 2.09 2.06 1skyB1 GLU 451 HB3 0.01 0.03 0.03 -0.04 1.99 2.01 1skyB1 GLU 451 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1skyB1 GLU 451 HG3 0.01 -0.08 0.02 -0.04 2.34 2.24 1skyB1 ASP 452 H 0.02 0.53 -0.18 -0.55 8.40 8.22 1skyB1 ASP 452 HA 0.03 0.16 0.93 -0.75 4.63 4.99 1skyB1 ASP 452 HB2 0.01 0.06 0.05 -0.04 2.71 2.79 1skyB1 ASP 452 HB3 0.03 -0.03 0.14 -0.04 2.70 2.80 1skyB1 VAL 453 H 0.04 0.44 -0.35 -0.55 8.24 7.82 1skyB1 VAL 453 HA 0.15 0.09 0.37 -0.75 4.13 3.98 1skyB1 VAL 453 HB 0.03 0.09 0.15 -0.04 2.12 2.34 1skyB1 VAL 453 HG13 0.03 0.03 -0.22 -0.04 0.97 0.77 1skyB1 VAL 453 HG23 0.04 0.01 -0.11 -0.04 0.95 0.84 1skyB1 ARG 454 H 0.02 0.27 -0.03 -0.55 8.46 8.16 1skyB1 ARG 454 HA -0.01 0.13 0.39 -0.75 4.34 4.10 1skyB1 ARG 454 HB2 0.00 0.07 0.13 -0.04 1.90 2.06 1skyB1 ARG 454 HB3 0.00 -0.01 -0.03 -0.04 1.80 1.72 1skyB1 ARG 454 HG2 0.00 -0.10 0.07 -0.04 1.67 1.60 1skyB1 ARG 454 HG3 -0.00 0.20 0.09 -0.04 1.67 1.92 1skyB1 ARG 454 HD2 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1skyB1 ARG 454 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.11 1skyB1 ARG 455 H 0.04 0.09 -0.53 -0.55 8.46 7.51 1skyB1 ARG 455 HA 0.00 0.05 0.44 -0.75 4.34 4.08 1skyB1 ARG 455 HB2 0.05 0.07 0.10 -0.04 1.90 2.08 1skyB1 ARG 455 HB3 0.03 -0.01 -0.01 -0.04 1.80 1.77 1skyB1 ARG 455 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 1skyB1 ARG 455 HG3 0.02 0.05 0.05 -0.04 1.67 1.75 1skyB1 ARG 455 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 1skyB1 ARG 455 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.18 1skyB1 PHE 456 H 0.17 0.67 -0.13 -0.55 8.34 8.49 1skyB1 PHE 456 HA -0.03 -0.05 0.38 -0.75 4.62 4.16 1skyB1 PHE 456 HB2 -0.03 0.07 0.18 -0.04 3.15 3.34 1skyB1 PHE 456 HB3 -0.05 0.23 0.27 -0.04 3.06 3.47 1skyB1 PHE 456 HD2 -0.05 -0.04 0.10 -0.04 7.28 7.25 1skyB1 PHE 456 HE2 -0.26 -0.04 -0.01 -0.04 7.38 7.04 1skyB1 PHE 456 HZ -0.62 0.00 0.06 -0.04 7.32 6.72 1skyB1 GLU 457 H -0.06 0.46 -0.35 -0.55 8.60 8.11 1skyB1 GLU 457 HA -0.55 -0.04 0.33 -0.75 4.29 3.28 1skyB1 GLU 457 HB2 -0.10 0.13 0.21 -0.04 2.09 2.29 1skyB1 GLU 457 HB3 -0.17 -0.02 0.00 -0.04 1.99 1.77 1skyB1 GLU 457 HG2 -0.39 -0.11 0.02 -0.04 2.34 1.82 1skyB1 GLU 457 HG3 -0.16 0.05 -0.01 -0.04 2.34 2.17 1skyB1 LYS 458 H -0.06 0.53 0.03 -0.55 8.42 8.36 1skyB1 LYS 458 HA 0.10 -0.01 0.37 -0.75 4.32 4.02 1skyB1 LYS 458 HB2 -0.07 0.05 0.09 -0.04 1.87 1.89 1skyB1 LYS 458 HB3 -0.04 -0.05 0.09 -0.04 1.79 1.75 1skyB1 LYS 458 HG2 0.02 -0.04 0.11 -0.04 1.46 1.50 1skyB1 LYS 458 HG3 -0.02 0.38 0.23 -0.04 1.46 2.01 1skyB1 LYS 458 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.62 1skyB1 LYS 458 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.63 1skyB1 LYS 458 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.88 1skyB1 LYS 458 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.92 1skyB1 GLU 459 H -0.12 0.67 -0.35 -0.55 8.60 8.25 1skyB1 GLU 459 HA -0.68 -0.04 0.36 -0.75 4.29 3.18 1skyB1 GLU 459 HB2 -0.06 0.09 0.06 -0.04 2.09 2.13 1skyB1 GLU 459 HB3 0.09 0.12 0.26 -0.04 1.99 2.42 1skyB1 GLU 459 HG2 -0.01 -0.02 -0.16 -0.04 2.34 2.11 1skyB1 GLU 459 HG3 -0.17 -0.04 -0.00 -0.04 2.34 2.08 1skyB1 PHE 460 H 0.00 0.98 0.20 -0.55 8.34 8.97 1skyB1 PHE 460 HA 0.14 -0.07 0.36 -0.75 4.62 4.30 1skyB1 PHE 460 HB2 -0.52 0.08 0.15 -0.04 3.15 2.82 1skyB1 PHE 460 HB3 -0.59 0.07 0.11 -0.04 3.06 2.61 1skyB1 PHE 460 HD2 -0.18 -0.01 0.03 -0.04 7.28 7.08 1skyB1 PHE 460 HE2 -0.06 0.02 -0.11 -0.04 7.38 7.19 1skyB1 PHE 460 HZ -0.09 -0.01 -0.03 -0.04 7.32 7.14 1skyB1 TYR 461 H -0.22 0.72 -0.33 -0.55 8.29 7.91 1skyB1 TYR 461 HA -0.25 -0.06 0.42 -0.75 4.56 3.91 1skyB1 TYR 461 HB2 -0.15 0.23 0.19 -0.04 3.06 3.29 1skyB1 TYR 461 HB3 -0.13 -0.06 0.02 -0.04 2.98 2.77 1skyB1 TYR 461 HD2 -0.16 -0.06 -0.07 -0.04 7.15 6.82 1skyB1 TYR 461 HE2 -0.10 0.11 -0.14 -0.04 6.85 6.68 1skyB1 LEU 462 H -0.10 0.58 0.11 -0.55 8.37 8.41 1skyB1 LEU 462 HA 0.01 -0.02 0.39 -0.75 4.35 3.97 1skyB1 LEU 462 HB2 -0.36 0.19 0.20 -0.04 1.64 1.63 1skyB1 LEU 462 HB3 -0.11 -0.04 -0.01 -0.04 1.64 1.44 1skyB1 LEU 462 HG -0.11 -0.01 0.04 -0.04 1.64 1.52 1skyB1 LEU 462 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.91 1skyB1 LEU 462 HD23 -0.06 0.02 0.05 -0.04 0.89 0.86 1skyB1 TRP 463 H 0.01 0.61 -0.29 -0.55 7.97 7.75 1skyB1 TRP 463 HA 0.07 0.02 0.47 -0.75 4.62 4.42 1skyB1 TRP 463 HB2 0.20 0.10 0.12 -0.04 3.23 3.61 1skyB1 TRP 463 HB3 0.14 -0.07 -0.01 -0.04 3.23 3.25 1skyB1 TRP 463 HD1 0.21 -0.06 -0.16 -0.04 7.22 7.17 1skyB1 TRP 463 HE1 0.10 -0.01 -0.10 -0.04 10.20 10.16 1skyB1 TRP 463 HE3 0.06 -0.02 -0.20 -0.04 7.59 7.39 1skyB1 TRP 463 HZ2 0.06 -0.01 -0.01 -0.04 7.44 7.44 1skyB1 TRP 463 HZ3 0.04 -0.02 -0.05 -0.04 7.13 7.06 1skyB1 TRP 463 HH2 0.04 -0.02 -0.02 -0.04 7.19 7.15 1skyB1 LEU 464 H 0.12 0.81 0.01 -0.55 8.37 8.77 1skyB1 LEU 464 HA 0.06 -0.21 0.45 -0.75 4.35 3.90 1skyB1 LEU 464 HB2 -0.16 0.24 0.25 -0.04 1.64 1.92 1skyB1 LEU 464 HB3 -0.14 -0.13 -0.02 -0.04 1.64 1.31 1skyB1 LEU 464 HG -0.63 0.17 0.11 -0.04 1.64 1.24 1skyB1 LEU 464 HD13 -1.08 -0.02 -0.05 -0.04 0.93 -0.26 1skyB1 LEU 464 HD23 -0.04 -0.04 -0.00 -0.04 0.89 0.76 1skyB1 ASP 465 H 0.04 0.76 -0.05 -0.55 8.40 8.60 1skyB1 ASP 465 HA -0.00 -0.06 0.24 -0.75 4.63 4.05 1skyB1 ASP 465 HB2 0.05 0.14 0.05 -0.04 2.71 2.90 1skyB1 ASP 465 HB3 0.01 -0.04 0.05 -0.04 2.70 2.68 1skyB1 GLN 466 H 0.14 0.24 -0.86 -0.55 8.47 7.45 1skyB1 GLN 466 HA 0.07 0.12 0.80 -0.75 4.36 4.59 1skyB1 GLN 466 HB2 0.16 0.04 0.07 -0.04 2.15 2.38 1skyB1 GLN 466 HB3 0.19 0.04 0.28 -0.04 2.02 2.49 1skyB1 GLN 466 HG2 0.07 -0.01 -0.14 -0.04 2.40 2.28 1skyB1 GLN 466 HG3 0.08 -0.03 0.02 -0.04 2.39 2.42 1skyB1 GLN 466 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 1skyB1 GLN 466 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.64 1skyB1 ASN 467 H 0.13 0.54 0.27 -0.55 8.53 8.92 1skyB1 ASN 467 HA 0.09 0.04 0.43 -0.75 4.76 4.57 1skyB1 ASN 467 HB2 0.12 -0.04 0.09 -0.04 2.88 3.01 1skyB1 ASN 467 HB3 0.09 -0.03 0.05 -0.04 2.79 2.86 1skyB1 ASN 467 HD21 -0.18 0.02 0.01 -0.04 7.03 6.84 1skyB1 ASN 467 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 1skyB1 GLY 468 H 0.09 0.21 0.13 -0.55 8.43 8.32 1skyB1 GLY 468 HA2 -0.11 0.02 0.52 -0.51 4.01 3.93 1skyB1 GLY 468 HA3 -0.04 -0.02 0.42 -0.51 4.01 3.85 1skyB1 GLN 469 H 0.07 0.45 -0.90 -0.55 8.47 7.55 1skyB1 GLN 469 HA -0.03 -0.05 0.25 -0.75 4.36 3.78 1skyB1 GLN 469 HB2 0.04 0.30 -0.10 -0.04 2.15 2.35 1skyB1 GLN 469 HB3 0.05 -0.03 0.02 -0.04 2.02 2.02 1skyB1 GLN 469 HG2 0.00 -0.12 0.13 -0.04 2.40 2.37 1skyB1 GLN 469 HG3 -0.01 -0.11 0.14 -0.04 2.39 2.37 1skyB1 GLN 469 HE21 0.01 -0.06 0.07 -0.04 6.97 6.95 1skyB1 GLN 469 HE22 -0.01 -0.11 0.09 -0.04 7.69 7.62 1skyB1 HIS 470 H -0.04 0.08 -0.74 -0.55 8.41 7.16 1skyB1 HIS 470 HA -0.11 0.18 0.78 -0.75 4.63 4.73 1skyB1 HIS 470 HB2 -0.04 -0.02 0.05 -0.04 3.26 3.21 1skyB1 HIS 470 HB3 -0.01 0.07 -0.02 -0.04 3.20 3.19 1skyB1 HIS 470 HD2 0.16 -0.04 -0.21 -0.04 6.97 6.83 1skyB1 HIS 470 HE1 0.05 0.01 -0.05 -0.04 7.75 7.72 1skyB1 LEU 471 H -0.55 0.30 -0.05 -0.55 8.37 7.52 1skyB1 LEU 471 HA -0.04 0.12 0.71 -0.75 4.35 4.38 1skyB1 LEU 471 HB2 -0.56 0.01 0.09 -0.04 1.64 1.13 1skyB1 LEU 471 HB3 -0.22 0.09 0.20 -0.04 1.64 1.67 1skyB1 LEU 471 HG 0.00 -0.01 -0.14 -0.04 1.64 1.45 1skyB1 LEU 471 HD13 0.11 -0.01 0.02 -0.04 0.93 1.01 1skyB1 LEU 471 HD23 0.03 0.01 -0.04 -0.04 0.89 0.84 1skyB1 LEU 472 H -0.14 0.71 0.12 -0.55 8.37 8.51 1skyB1 LEU 472 HA -0.04 0.05 0.34 -0.75 4.35 3.94 1skyB1 LEU 472 HB2 -0.05 -0.11 -0.06 -0.04 1.64 1.37 1skyB1 LEU 472 HB3 -0.07 0.05 -0.04 -0.04 1.64 1.53 1skyB1 LEU 472 HG -0.08 0.11 -0.02 -0.04 1.64 1.60 1skyB1 LEU 472 HD13 -0.06 0.01 -0.13 -0.04 0.93 0.71 1skyB1 LEU 472 HD23 -0.05 0.01 -0.16 -0.04 0.89 0.65 1skyB1 GLU 473 H -0.14 0.23 -0.49 -0.55 8.60 7.66 1skyB1 GLU 473 HA -0.06 -0.00 0.28 -0.75 4.29 3.74 1skyB1 GLU 473 HB2 -0.22 0.10 -0.08 -0.04 2.09 1.85 1skyB1 GLU 473 HB3 -0.14 0.00 -0.06 -0.04 1.99 1.75 1skyB1 GLU 473 HG2 -0.07 0.03 0.04 -0.04 2.34 2.29 1skyB1 GLU 473 HG3 -0.07 0.09 0.07 -0.04 2.34 2.39 1skyB1 HIS 474 H -0.14 0.33 -0.67 -0.55 8.41 7.38 1skyB1 HIS 474 HA -0.00 0.04 0.47 -0.75 4.63 4.38 1skyB1 HIS 474 HB2 -0.02 0.26 0.14 -0.04 3.26 3.60 1skyB1 HIS 474 HB3 -0.00 -0.10 -0.02 -0.04 3.20 3.04 1skyB1 HIS 474 HD2 0.02 -0.02 -0.02 -0.04 6.97 6.90 1skyB1 HIS 474 HE1 0.17 -0.05 -0.04 -0.04 7.75 7.78 1skyB1 ILE 475 H 0.04 0.33 -0.12 -0.55 8.25 7.95 1skyB1 ILE 475 HA 0.03 0.18 0.42 -0.75 4.18 4.06 1skyB1 ILE 475 HB -0.00 0.04 0.15 -0.04 1.89 2.04 1skyB1 ILE 475 HG12 0.03 -0.02 -0.03 -0.04 1.49 1.43 1skyB1 ILE 475 HG13 0.04 0.13 0.10 -0.04 1.21 1.43 1skyB1 ILE 475 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.79 1skyB1 ILE 475 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1skyB1 ARG 476 H -0.01 0.52 -0.11 -0.55 8.46 8.31 1skyB1 ARG 476 HA -0.01 -0.00 0.39 -0.75 4.34 3.97 1skyB1 ARG 476 HB2 -0.02 -0.08 0.05 -0.04 1.90 1.81 1skyB1 ARG 476 HB3 -0.02 0.03 0.20 -0.04 1.80 1.97 1skyB1 ARG 476 HG2 -0.01 0.11 -0.19 -0.04 1.67 1.54 1skyB1 ARG 476 HG3 -0.02 -0.05 -0.01 -0.04 1.67 1.55 1skyB1 ARG 476 HD2 -0.03 -0.02 0.07 -0.04 3.22 3.19 1skyB1 ARG 476 HD3 -0.02 0.05 0.02 -0.04 3.22 3.23 1skyB1 THR 477 H -0.00 0.28 0.11 -0.55 8.28 8.12 1skyB1 THR 477 HA 0.00 0.01 0.29 -0.75 4.39 3.94 1skyB1 THR 477 HB 0.02 -0.02 0.01 -0.04 4.32 4.29 1skyB1 THR 477 HG23 -0.00 -0.02 0.10 -0.04 1.22 1.26 1skyB1 THR 478 H 0.03 0.24 -0.46 -0.55 8.28 7.55 1skyB1 THR 478 HA 0.02 0.14 0.78 -0.75 4.39 4.58 1skyB1 THR 478 HB 0.02 -0.09 0.10 -0.04 4.32 4.30 1skyB1 THR 478 HG23 0.05 -0.01 0.03 -0.04 1.22 1.26 1skyB1 LYS 479 H 0.01 0.54 -0.01 -0.55 8.42 8.41 1skyB1 LYS 479 HA 0.01 0.07 0.45 -0.75 4.32 4.09 1skyB1 LYS 479 HB2 0.01 0.33 0.11 -0.04 1.87 2.27 1skyB1 LYS 479 HB3 0.01 -0.26 0.29 -0.04 1.79 1.79 1skyB1 LYS 479 HG2 0.01 -0.02 0.03 -0.04 1.46 1.43 1skyB1 LYS 479 HG3 0.01 -0.07 0.08 -0.04 1.46 1.43 1skyB1 LYS 479 HD2 0.01 0.32 -0.31 -0.04 1.69 1.66 1skyB1 LYS 479 HD3 0.01 0.04 -0.26 -0.04 1.68 1.43 1skyB1 LYS 479 HE2 0.00 -0.10 -0.05 -0.04 2.99 2.80 1skyB1 LYS 479 HE3 0.00 0.00 -0.09 -0.04 2.99 2.87 1skyB1 ASP 480 H 0.01 0.12 -0.49 -0.55 8.40 7.49 1skyB1 ASP 480 HA -0.01 0.06 0.73 -0.75 4.63 4.65 1skyB1 ASP 480 HB2 -0.00 0.20 -0.12 -0.04 2.71 2.75 1skyB1 ASP 480 HB3 -0.00 -0.04 -0.10 -0.04 2.70 2.52 1skyB1 LEU 481 H -0.02 0.16 -0.10 -0.55 8.37 7.86 1skyB1 LEU 481 HA -0.02 0.08 0.52 -0.75 4.35 4.18 1skyB1 LEU 481 HB2 -0.07 0.04 0.06 -0.04 1.64 1.63 1skyB1 LEU 481 HB3 -0.08 -0.00 0.05 -0.04 1.64 1.56 1skyB1 LEU 481 HG -0.02 -0.06 -0.49 -0.04 1.64 1.03 1skyB1 LEU 481 HD13 -0.05 0.02 -0.10 -0.04 0.93 0.75 1skyB1 LEU 481 HD23 0.01 0.05 0.02 -0.04 0.89 0.93 1skyB1 PRO 482 HA -0.02 0.22 0.51 -0.51 4.44 4.63 1skyB1 PRO 482 HB2 -0.02 -0.30 0.24 -0.04 2.28 2.17 1skyB1 PRO 482 HB3 -0.01 0.14 0.14 -0.04 2.02 2.25 1skyB1 PRO 482 HG2 -0.01 0.11 0.03 -0.04 2.03 2.11 1skyB1 PRO 482 HG3 -0.01 0.08 0.01 -0.04 2.03 2.07 1skyB1 PRO 482 HD2 -0.02 0.02 -0.05 -0.04 3.68 3.59 1skyB1 PRO 482 HD3 -0.01 0.13 -0.34 -0.04 3.65 3.39 1skyB1 ASN 483 H -0.01 0.15 0.12 -0.55 8.53 8.25 1skyB1 ASN 483 HA 0.00 0.18 0.44 -0.75 4.76 4.63 1skyB1 ASN 483 HB2 -0.01 -0.05 0.17 -0.04 2.88 2.95 1skyB1 ASN 483 HB3 0.00 0.07 0.01 -0.04 2.79 2.83 1skyB1 ASN 483 HD21 -0.00 0.08 0.04 -0.04 7.03 7.10 1skyB1 ASN 483 HD22 -0.01 -0.04 0.11 -0.04 7.74 7.76 1skyB1 GLU 484 H -0.03 0.13 0.05 -0.55 8.60 8.21 1skyB1 GLU 484 HA -0.01 0.09 0.37 -0.75 4.29 3.98 1skyB1 GLU 484 HB2 -0.10 -0.03 0.09 -0.04 2.09 2.00 1skyB1 GLU 484 HB3 -0.10 0.08 0.02 -0.04 1.99 1.95 1skyB1 GLU 484 HG2 -0.03 0.04 0.06 -0.04 2.34 2.37 1skyB1 GLU 484 HG3 -0.04 -0.07 0.10 -0.04 2.34 2.29 1skyB1 ASP 485 H -0.04 0.02 -0.43 -0.55 8.40 7.40 1skyB1 ASP 485 HA 0.01 0.04 0.25 -0.75 4.63 4.18 1skyB1 ASP 485 HB2 -0.02 -0.11 -0.20 -0.04 2.71 2.33 1skyB1 ASP 485 HB3 -0.00 0.08 -0.09 -0.04 2.70 2.65 1skyB1 ASP 486 H -0.01 0.45 -0.32 -0.55 8.40 7.97 1skyB1 ASP 486 HA -0.01 0.02 0.33 -0.75 4.63 4.21 1skyB1 ASP 486 HB2 -0.04 0.20 0.17 -0.04 2.71 3.00 1skyB1 ASP 486 HB3 0.01 -0.06 0.19 -0.04 2.70 2.80 1skyB1 LEU 487 H 0.04 0.66 -0.02 -0.55 8.37 8.51 1skyB1 LEU 487 HA 0.10 0.03 0.43 -0.75 4.35 4.16 1skyB1 LEU 487 HB2 0.04 0.01 0.15 -0.04 1.64 1.80 1skyB1 LEU 487 HB3 0.05 -0.04 0.02 -0.04 1.64 1.64 1skyB1 LEU 487 HG 0.03 0.06 0.09 -0.04 1.64 1.78 1skyB1 LEU 487 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 1skyB1 LEU 487 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 1skyB1 ASN 488 H 0.05 0.59 0.00 -0.55 8.53 8.63 1skyB1 ASN 488 HA 0.07 -0.01 0.34 -0.75 4.76 4.41 1skyB1 ASN 488 HB2 0.06 0.16 0.20 -0.04 2.88 3.26 1skyB1 ASN 488 HB3 0.09 -0.06 -0.00 -0.04 2.79 2.77 1skyB1 ASN 488 HD21 0.02 -0.09 0.06 -0.04 7.03 6.98 1skyB1 ASN 488 HD22 0.03 0.21 0.26 -0.04 7.74 8.21 1skyB1 GLN 489 H 0.11 0.59 0.01 -0.55 8.47 8.63 1skyB1 GLN 489 HA 0.10 -0.09 0.31 -0.75 4.36 3.92 1skyB1 GLN 489 HB2 0.32 0.23 0.11 -0.04 2.15 2.77 1skyB1 GLN 489 HB3 0.46 -0.06 0.01 -0.04 2.02 2.38 1skyB1 GLN 489 HG2 0.14 -0.08 0.00 -0.04 2.40 2.42 1skyB1 GLN 489 HG3 0.11 -0.08 0.09 -0.04 2.39 2.46 1skyB1 GLN 489 HE21 -0.03 -0.06 -0.16 -0.04 6.97 6.68 1skyB1 GLN 489 HE22 0.11 0.04 -0.11 -0.04 7.69 7.69 1skyB1 ALA 490 H 0.21 0.48 -0.53 -0.55 8.40 8.01 1skyB1 ALA 490 HA 0.06 -0.02 0.42 -0.75 4.34 4.04 1skyB1 ALA 490 HB3 0.33 0.07 0.19 -0.04 1.41 1.97 1skyB1 ILE 491 H 0.10 0.54 0.09 -0.55 8.25 8.43 1skyB1 ILE 491 HA 0.40 0.05 0.53 -0.75 4.18 4.41 1skyB1 ILE 491 HB 0.07 0.08 0.13 -0.04 1.89 2.13 1skyB1 ILE 491 HG12 0.08 -0.03 0.02 -0.04 1.49 1.52 1skyB1 ILE 491 HG13 0.12 0.12 0.10 -0.04 1.21 1.51 1skyB1 ILE 491 HG23 -0.00 -0.02 0.01 -0.04 0.93 0.88 1skyB1 ILE 491 HD13 0.04 -0.02 -0.01 -0.04 0.88 0.85 1skyB1 GLU 492 H 0.01 0.57 -0.14 -0.55 8.60 8.49 1skyB1 GLU 492 HA 0.03 0.05 0.46 -0.75 4.29 4.08 1skyB1 GLU 492 HB2 0.06 0.01 -0.02 -0.04 2.09 2.10 1skyB1 GLU 492 HB3 0.08 -0.06 -0.02 -0.04 1.99 1.95 1skyB1 GLU 492 HG2 0.08 0.22 -0.29 -0.04 2.34 2.31 1skyB1 GLU 492 HG3 0.11 -0.07 -0.16 -0.04 2.34 2.18 1skyB1 ALA 493 H -0.35 0.68 -0.13 -0.55 8.40 8.05 1skyB1 ALA 493 HA -0.24 -0.00 0.46 -0.75 4.34 3.80 1skyB1 ALA 493 HB3 -1.04 0.05 0.15 -0.04 1.41 0.53 1skyB1 PHE 494 H -0.42 0.28 -0.42 -0.55 8.34 7.23 1skyB1 PHE 494 HA -0.64 -0.03 0.33 -0.75 4.62 3.53 1skyB1 PHE 494 HB2 -0.35 0.46 0.18 -0.04 3.15 3.40 1skyB1 PHE 494 HB3 -0.64 -0.04 -0.02 -0.04 3.06 2.32 1skyB1 PHE 494 HD2 -1.32 -0.03 0.12 -0.04 7.28 6.01 1skyB1 PHE 494 HE2 0.03 -0.02 -0.04 -0.04 7.38 7.31 1skyB1 PHE 494 HZ 0.15 -0.02 -0.01 -0.04 7.32 7.40 1skyB1 LYS 495 H -0.03 0.23 -0.41 -0.55 8.42 7.66 1skyB1 LYS 495 HA 0.03 0.02 0.31 -0.75 4.32 3.92 1skyB1 LYS 495 HB2 0.05 0.25 0.11 -0.04 1.87 2.25 1skyB1 LYS 495 HB3 0.02 -0.06 0.01 -0.04 1.79 1.72 1skyB1 LYS 495 HG2 0.03 0.08 0.14 -0.04 1.46 1.68 1skyB1 LYS 495 HG3 0.06 -0.09 0.04 -0.04 1.46 1.44 1skyB1 LYS 495 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1skyB1 LYS 495 HD3 0.03 0.02 0.01 -0.04 1.68 1.69 1skyB1 LYS 495 HE2 0.03 0.04 -0.07 -0.04 2.99 2.94 1skyB1 LYS 495 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.90 1skyB1 LYS 496 H -0.02 0.33 -0.48 -0.55 8.42 7.70 1skyB1 LYS 496 HA 0.00 0.17 0.70 -0.75 4.32 4.44 1skyB1 LYS 496 HB2 0.11 0.09 0.16 -0.04 1.87 2.18 1skyB1 LYS 496 HB3 0.47 -0.04 -0.05 -0.04 1.79 2.13 1skyB1 LYS 496 HG2 0.75 -0.04 -0.02 -0.04 1.46 2.11 1skyB1 LYS 496 HG3 0.15 0.01 -0.09 -0.04 1.46 1.50 1skyB1 LYS 496 HD2 0.09 -0.10 -0.48 -0.04 1.69 1.16 1skyB1 LYS 496 HD3 0.28 0.16 -0.01 -0.04 1.68 2.06 1skyB1 LYS 496 HE2 0.32 -0.07 -0.22 -0.04 2.99 2.98 1skyB1 LYS 496 HE3 0.15 0.01 -0.14 -0.04 2.99 2.97 1skyB1 THR 497 H -0.14 0.58 0.19 -0.55 8.28 8.35 1skyB1 THR 497 HA -0.15 -0.01 0.39 -0.75 4.39 3.87 1skyB1 THR 497 HB -0.03 -0.03 0.03 -0.04 4.32 4.25 1skyB1 THR 497 HG23 -0.44 0.03 0.11 -0.04 1.22 0.88 1skyB1 PHE 498 H 0.16 0.63 -0.42 -0.55 8.34 8.15 1skyB1 PHE 498 HA 0.01 0.06 0.57 -0.75 4.62 4.49 1skyB1 PHE 498 HB2 0.06 0.33 0.09 -0.04 3.15 3.58 1skyB1 PHE 498 HB3 0.01 -0.08 0.17 -0.04 3.06 3.13 1skyB1 PHE 498 HD2 0.02 -0.03 -0.29 -0.04 7.28 6.94 1skyB1 PHE 498 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.26 1skyB1 PHE 498 HZ 0.18 -0.03 -0.03 -0.04 7.32 7.41 1skyB1 VAL 499 H 0.10 0.04 -0.53 -0.55 8.24 7.30 1skyB1 VAL 499 HA 0.01 -0.02 0.43 -0.75 4.13 3.79 1skyB1 VAL 499 HB -0.02 0.20 -0.25 -0.04 2.12 2.01 1skyB1 VAL 499 HG13 -0.18 -0.01 0.01 -0.04 0.97 0.75 1skyB1 VAL 499 HG23 -0.10 -0.05 0.14 -0.04 0.95 0.90 1skyB1 VAL 500 H 0.07 0.07 0.11 -0.55 8.24 7.94 1skyB1 VAL 500 HA 0.20 0.04 0.59 -0.75 4.13 4.22 1skyB1 VAL 500 HB 0.05 -0.07 0.13 -0.04 2.12 2.20 1skyB1 VAL 500 HG13 0.07 0.05 -0.09 -0.04 0.97 0.96 1skyB1 VAL 500 HG23 -0.05 0.13 0.07 -0.04 0.95 1.06 1skyB1 SER 501 H 0.12 0.03 0.15 -0.55 8.46 8.22 1skyB1 SER 501 HA 0.04 0.13 0.53 -0.75 4.49 4.44 1skyB1 SER 501 HB2 0.07 -0.00 0.03 -0.04 3.95 4.00 1skyB1 SER 501 HB3 0.05 -0.03 0.14 -0.04 3.93 4.04 1skyB1 GLN 502 H 0.02 0.13 0.04 -0.55 8.47 8.12 1skyB1 GLN 502 HA -0.00 0.29 0.65 -0.75 4.36 4.53 1skyB1 GLN 502 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 1skyB1 GLN 502 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 1skyB1 GLN 502 HG2 -0.01 0.09 -0.08 -0.04 2.40 2.36 1skyB1 GLN 502 HG3 -0.00 -0.01 -0.08 -0.04 2.39 2.25 1skyB1 GLN 502 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.89 1skyB1 GLN 502 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.66