============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 6 0.840 61.604 6.599 23.971 -99.200 -91.000 PHE 7 1.000 69.039 3.603 20.764 -99.200 -91.000 PHE 10 1.000 69.284 9.092 27.996 -99.200 -91.000 TYR 14 0.840 59.712 12.751 22.539 -99.200 -91.000 PHE 30 1.000 67.700 -0.278 9.059 -99.200 -91.000 PHE 39 1.000 69.701 -1.700 1.090 -99.200 -91.000 PHE 43 1.000 75.481 0.267 2.716 -99.200 -91.000 TYR 50 0.840 81.114 6.404 -5.777 -99.200 -91.000 TYR 72 0.840 97.505 -1.344 15.132 -99.200 -91.000 HIS 80 0.900 84.320 9.496 -3.803 -99.200 -91.000 HIS 84 0.900 82.091 9.860 10.044 -99.200 -91.000 HIS 113 0.900 74.691 14.061 5.871 -99.200 -91.000 TYR 131 0.840 66.563 23.021 3.491 -99.200 -91.000 PHE 145 1.000 83.332 28.088 -3.844 -99.200 -91.000 HIS 158 0.900 70.482 34.000 5.302 -99.200 -91.000 TRP 175 1.040 61.130 14.062 4.937 -99.200 -91.000 TRP6 175 1.020 61.353 12.591 6.765 -99.200 -91.000 TYR 179 0.840 54.510 13.448 4.048 -99.200 -91.000 HIS 183 0.900 65.372 9.267 3.157 -99.200 -91.000 TYR 184 0.840 66.376 15.344 7.637 -99.200 -91.000 HIS 193 0.900 63.071 3.632 15.721 -99.200 -91.000 TYR 195 0.840 66.112 9.858 9.704 -99.200 -91.000 PHE 202 1.000 71.869 1.815 5.880 -99.200 -91.000 PHE 239 1.000 82.242 4.168 21.021 -99.200 -91.000 PHE 242 1.000 85.815 -3.375 18.463 -99.200 -91.000 HIS 258 0.900 86.827 29.518 23.281 -99.200 -91.000 HIS 265 0.900 80.321 22.806 27.343 -99.200 -91.000 HIS 271 0.900 80.790 18.546 31.487 -99.200 -91.000 TYR 277 0.840 66.381 21.079 18.445 -99.200 -91.000 PHE 278 1.000 67.519 16.690 14.065 -99.200 -91.000 TYR 296 0.840 84.183 27.552 20.303 -99.200 -91.000 PHE 304 1.000 72.747 17.058 16.622 -99.200 -91.000 HIS 311 0.900 77.500 7.589 20.779 -99.200 -91.000 TYR 313 0.840 70.926 1.970 27.112 -99.200 -91.000 TYR 322 0.840 80.022 8.681 25.602 -99.200 -91.000 PHE 334 1.000 95.548 19.733 11.619 -99.200 -91.000 HIS 340 0.900 106.354 13.923 15.812 -99.200 -91.000 HIS 351 0.900 88.055 18.287 19.191 -99.200 -91.000 HIS 355 0.900 90.792 10.606 26.466 -99.200 -91.000 PHE 383 1.000 92.799 27.004 2.814 -99.200 -91.000 HIS 386 0.900 98.740 29.538 7.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5sB1 THR 3 HA 0.01 -0.07 0.19 -0.75 4.39 3.76 1a5sB1 THR 3 HB 0.10 -0.13 0.03 -0.04 4.32 4.27 1a5sB1 THR 3 HG23 0.01 -0.02 0.01 -0.04 1.22 1.19 1a5sB1 LEU 4 H 0.03 0.05 0.08 -0.55 8.37 7.99 1a5sB1 LEU 4 HA -0.00 0.13 0.51 -0.75 4.35 4.23 1a5sB1 LEU 4 HB2 0.03 -0.04 0.04 -0.04 1.64 1.63 1a5sB1 LEU 4 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 1a5sB1 LEU 4 HG 0.00 -0.04 -0.01 -0.04 1.64 1.56 1a5sB1 LEU 4 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 1a5sB1 LEU 4 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1a5sB1 LEU 5 H 0.09 0.03 -0.08 -0.55 8.37 7.85 1a5sB1 LEU 5 HA -0.00 0.22 0.86 -0.75 4.35 4.67 1a5sB1 LEU 5 HB2 0.27 -0.04 -0.12 -0.04 1.64 1.71 1a5sB1 LEU 5 HB3 0.07 0.01 0.03 -0.04 1.64 1.71 1a5sB1 LEU 5 HG 0.10 -0.10 -0.16 -0.04 1.64 1.44 1a5sB1 LEU 5 HD13 0.17 -0.00 -0.06 -0.04 0.93 1.00 1a5sB1 LEU 5 HD23 0.06 0.05 -0.11 -0.04 0.89 0.85 1a5sB1 ASN 6 H -0.10 0.13 0.09 -0.55 8.53 8.10 1a5sB1 ASN 6 HA -0.18 0.17 0.50 -0.75 4.76 4.49 1a5sB1 ASN 6 HB2 -0.12 0.04 0.11 -0.04 2.88 2.88 1a5sB1 ASN 6 HB3 -0.19 -0.01 0.19 -0.04 2.79 2.74 1a5sB1 ASN 6 HD21 -0.12 -0.01 0.02 -0.04 7.03 6.88 1a5sB1 ASN 6 HD22 -0.12 -0.03 0.05 -0.04 7.74 7.60 1a5sB1 PRO 7 HA -0.95 0.08 0.54 -0.51 4.44 3.60 1a5sB1 PRO 7 HB2 -0.43 -0.16 0.09 -0.04 2.28 1.74 1a5sB1 PRO 7 HB3 -0.68 0.03 0.06 -0.04 2.02 1.39 1a5sB1 PRO 7 HG2 -0.11 -0.02 0.03 -0.04 2.03 1.89 1a5sB1 PRO 7 HG3 -0.22 0.11 0.06 -0.04 2.03 1.93 1a5sB1 PRO 7 HD2 -0.12 0.06 0.19 -0.04 3.68 3.77 1a5sB1 PRO 7 HD3 -0.25 0.41 0.31 -0.04 3.65 4.09 1a5sB1 TYR 8 H -0.22 0.13 -0.41 -0.55 8.29 7.24 1a5sB1 TYR 8 HA -0.14 0.19 1.09 -0.75 4.56 4.94 1a5sB1 TYR 8 HB2 -0.17 -0.06 -0.06 -0.04 3.06 2.72 1a5sB1 TYR 8 HB3 -0.12 0.26 -0.31 -0.04 2.98 2.77 1a5sB1 TYR 8 HD2 -0.06 0.02 -0.54 -0.04 7.15 6.53 1a5sB1 TYR 8 HE2 0.02 0.04 -0.19 -0.04 6.85 6.67 1a5sB1 PHE 9 H 0.23 1.12 0.15 -0.55 8.34 9.29 1a5sB1 PHE 9 HA -0.33 0.11 0.70 -0.75 4.62 4.35 1a5sB1 PHE 9 HB2 0.13 0.01 0.01 -0.04 3.15 3.25 1a5sB1 PHE 9 HB3 -0.14 -0.02 0.01 -0.04 3.06 2.86 1a5sB1 PHE 9 HD2 0.00 0.05 -0.13 -0.04 7.28 7.16 1a5sB1 PHE 9 HE2 0.01 0.01 -0.12 -0.04 7.38 7.24 1a5sB1 PHE 9 HZ 0.01 -0.03 -0.22 -0.04 7.32 7.04 1a5sB1 GLY 10 H -0.34 0.20 -0.03 -0.55 8.43 7.71 1a5sB1 GLY 10 HA2 -0.05 0.07 0.30 -0.51 4.01 3.82 1a5sB1 GLY 10 HA3 0.12 0.02 0.46 -0.51 4.01 4.10 1a5sB1 GLU 11 H -0.16 0.12 0.22 -0.55 8.60 8.24 1a5sB1 GLU 11 HA -0.17 0.17 0.65 -0.75 4.29 4.18 1a5sB1 GLU 11 HB2 -0.22 0.01 0.08 -0.04 2.09 1.91 1a5sB1 GLU 11 HB3 -0.25 -0.03 0.06 -0.04 1.99 1.73 1a5sB1 GLU 11 HG2 -1.63 0.03 -0.25 -0.04 2.34 0.45 1a5sB1 GLU 11 HG3 -0.45 -0.02 -0.10 -0.04 2.34 1.72 1a5sB1 PHE 12 H 0.15 0.58 -0.02 -0.55 8.34 8.50 1a5sB1 PHE 12 HA 0.24 0.25 0.94 -0.75 4.62 5.30 1a5sB1 PHE 12 HB2 0.24 0.05 0.19 -0.04 3.15 3.59 1a5sB1 PHE 12 HB3 0.16 0.04 0.27 -0.04 3.06 3.49 1a5sB1 PHE 12 HD2 0.20 0.10 -0.02 -0.04 7.28 7.52 1a5sB1 PHE 12 HE2 0.12 0.01 -0.09 -0.04 7.38 7.38 1a5sB1 PHE 12 HZ 0.07 0.05 -0.03 -0.04 7.32 7.37 1a5sB1 GLY 13 H 0.28 0.43 0.40 -0.55 8.43 8.99 1a5sB1 GLY 13 HA2 0.12 -0.02 0.42 -0.51 4.01 4.02 1a5sB1 GLY 13 HA3 -0.10 0.23 1.18 -0.51 4.01 4.81 1a5sB1 GLY 14 H -0.78 0.81 0.24 -0.55 8.43 8.15 1a5sB1 GLY 14 HA2 -0.78 0.03 0.28 -0.51 4.01 3.02 1a5sB1 GLY 14 HA3 -0.51 0.07 0.50 -0.51 4.01 3.57 1a5sB1 MET 15 H -0.39 0.17 0.04 -0.55 8.47 7.73 1a5sB1 MET 15 HA -0.05 0.22 0.94 -0.75 4.52 4.88 1a5sB1 MET 15 HB2 -0.12 0.00 0.26 -0.04 2.15 2.25 1a5sB1 MET 15 HB3 -0.04 0.05 0.14 -0.04 2.03 2.14 1a5sB1 MET 15 HG2 -0.02 0.01 -0.23 -0.04 2.63 2.34 1a5sB1 MET 15 HG3 -0.13 -0.07 -0.08 -0.04 2.56 2.24 1a5sB1 MET 15 HE3 0.05 -0.01 -0.05 -0.04 2.10 2.06 1a5sB1 TYR 16 H 0.16 0.51 -0.26 -0.55 8.29 8.15 1a5sB1 TYR 16 HA 0.02 0.21 0.66 -0.75 4.56 4.69 1a5sB1 TYR 16 HB2 0.03 -0.16 -0.16 -0.04 3.06 2.73 1a5sB1 TYR 16 HB3 0.04 0.01 -0.00 -0.04 2.98 2.98 1a5sB1 TYR 16 HD2 0.03 0.05 -0.22 -0.04 7.15 6.97 1a5sB1 TYR 16 HE2 0.09 0.09 -0.06 -0.04 6.85 6.93 1a5sB1 VAL 17 H -0.01 0.49 -0.08 -0.55 8.24 8.10 1a5sB1 VAL 17 HA 0.05 0.13 0.87 -0.75 4.13 4.43 1a5sB1 VAL 17 HB 0.01 0.01 0.04 -0.04 2.12 2.14 1a5sB1 VAL 17 HG13 0.03 -0.03 -0.23 -0.04 0.97 0.70 1a5sB1 VAL 17 HG23 -0.03 0.06 -0.19 -0.04 0.95 0.75 1a5sB1 PRO 18 HA -0.00 0.06 0.47 -0.51 4.44 4.46 1a5sB1 PRO 18 HB2 -0.04 -0.04 0.05 -0.04 2.28 2.21 1a5sB1 PRO 18 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 1a5sB1 PRO 18 HG2 0.01 0.06 0.07 -0.04 2.03 2.14 1a5sB1 PRO 18 HG3 0.03 0.07 0.08 -0.04 2.03 2.16 1a5sB1 PRO 18 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 1a5sB1 PRO 18 HD3 0.04 0.14 0.18 -0.04 3.65 3.97 1a5sB1 GLN 19 H -0.03 0.14 0.21 -0.55 8.47 8.25 1a5sB1 GLN 19 HA -0.06 0.13 0.41 -0.75 4.36 4.09 1a5sB1 GLN 19 HB2 -0.03 0.02 0.19 -0.04 2.15 2.29 1a5sB1 GLN 19 HB3 -0.04 -0.02 0.11 -0.04 2.02 2.02 1a5sB1 GLN 19 HG2 -0.04 0.02 0.01 -0.04 2.40 2.35 1a5sB1 GLN 19 HG3 -0.06 0.01 -0.04 -0.04 2.39 2.26 1a5sB1 GLN 19 HE21 -0.03 0.03 0.04 -0.04 6.97 6.97 1a5sB1 GLN 19 HE22 -0.02 -0.03 0.07 -0.04 7.69 7.66 1a5sB1 ILE 20 H -0.07 0.03 -0.23 -0.55 8.25 7.42 1a5sB1 ILE 20 HA -0.14 0.08 0.38 -0.75 4.18 3.75 1a5sB1 ILE 20 HB -0.06 -0.03 0.10 -0.04 1.89 1.85 1a5sB1 ILE 20 HG12 -0.07 0.17 0.01 -0.04 1.49 1.56 1a5sB1 ILE 20 HG13 -0.26 0.01 0.11 -0.04 1.21 1.03 1a5sB1 ILE 20 HG23 -0.09 -0.02 -0.05 -0.04 0.93 0.73 1a5sB1 ILE 20 HD13 0.03 -0.01 0.05 -0.04 0.88 0.91 1a5sB1 LEU 21 H -0.18 0.34 -0.36 -0.55 8.37 7.62 1a5sB1 LEU 21 HA -0.60 0.16 0.63 -0.75 4.35 3.78 1a5sB1 LEU 21 HB2 -0.14 0.11 0.02 -0.04 1.64 1.58 1a5sB1 LEU 21 HB3 -0.26 -0.05 0.04 -0.04 1.64 1.34 1a5sB1 LEU 21 HG -0.19 -0.04 -0.04 -0.04 1.64 1.33 1a5sB1 LEU 21 HD13 0.06 0.00 -0.02 -0.04 0.93 0.94 1a5sB1 LEU 21 HD23 -0.76 0.02 -0.17 -0.04 0.89 -0.06 1a5sB1 MET 22 H -0.17 0.49 -0.19 -0.55 8.47 8.05 1a5sB1 MET 22 HA -0.11 0.00 0.42 -0.75 4.52 4.07 1a5sB1 MET 22 HB2 -0.10 0.17 0.16 -0.04 2.15 2.34 1a5sB1 MET 22 HB3 -0.08 -0.04 0.02 -0.04 2.03 1.89 1a5sB1 MET 22 HG2 -0.09 0.04 0.04 -0.04 2.63 2.59 1a5sB1 MET 22 HG3 -0.07 -0.02 0.07 -0.04 2.56 2.50 1a5sB1 MET 22 HE3 -0.06 -0.01 0.04 -0.04 2.10 2.04 1a5sB1 PRO 23 HA -0.08 0.06 0.51 -0.51 4.44 4.42 1a5sB1 PRO 23 HB2 -0.15 0.08 0.00 -0.04 2.28 2.17 1a5sB1 PRO 23 HB3 -0.07 0.03 0.09 -0.04 2.02 2.02 1a5sB1 PRO 23 HG2 -0.16 0.09 0.08 -0.04 2.03 2.00 1a5sB1 PRO 23 HG3 -0.10 0.00 0.06 -0.04 2.03 1.95 1a5sB1 PRO 23 HD2 -0.34 0.33 -0.13 -0.04 3.68 3.49 1a5sB1 PRO 23 HD3 -0.17 0.19 0.08 -0.04 3.65 3.71 1a5sB1 ALA 24 H -0.37 0.25 -0.32 -0.55 8.40 7.41 1a5sB1 ALA 24 HA -0.06 0.11 0.43 -0.75 4.34 4.07 1a5sB1 ALA 24 HB3 -0.61 0.06 0.12 -0.04 1.41 0.94 1a5sB1 LEU 25 H -0.13 0.41 -0.09 -0.55 8.37 8.02 1a5sB1 LEU 25 HA 0.07 0.01 0.49 -0.75 4.35 4.17 1a5sB1 LEU 25 HB2 -0.04 0.08 0.19 -0.04 1.64 1.83 1a5sB1 LEU 25 HB3 -0.02 0.08 0.10 -0.04 1.64 1.76 1a5sB1 LEU 25 HG 0.00 0.12 0.05 -0.04 1.64 1.78 1a5sB1 LEU 25 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.88 1a5sB1 LEU 25 HD23 0.30 0.02 -0.02 -0.04 0.89 1.15 1a5sB1 ASN 26 H -0.05 0.58 -0.13 -0.55 8.53 8.38 1a5sB1 ASN 26 HA -0.02 -0.01 0.46 -0.75 4.76 4.43 1a5sB1 ASN 26 HB2 -0.04 0.10 0.19 -0.04 2.88 3.09 1a5sB1 ASN 26 HB3 -0.02 -0.04 0.04 -0.04 2.79 2.73 1a5sB1 ASN 26 HD21 -0.01 0.04 0.02 -0.04 7.03 7.03 1a5sB1 ASN 26 HD22 -0.00 -0.08 0.07 -0.04 7.74 7.68 1a5sB1 GLN 27 H -0.01 0.51 -0.22 -0.55 8.47 8.21 1a5sB1 GLN 27 HA 0.01 0.02 0.53 -0.75 4.36 4.17 1a5sB1 GLN 27 HB2 0.03 -0.03 0.12 -0.04 2.15 2.23 1a5sB1 GLN 27 HB3 0.02 0.18 0.19 -0.04 2.02 2.36 1a5sB1 GLN 27 HG2 0.10 0.13 0.15 -0.04 2.40 2.74 1a5sB1 GLN 27 HG3 0.08 -0.05 -0.44 -0.04 2.39 1.93 1a5sB1 GLN 27 HE21 0.13 0.11 0.02 -0.04 6.97 7.19 1a5sB1 GLN 27 HE22 0.15 -0.07 0.04 -0.04 7.69 7.77 1a5sB1 LEU 28 H 0.04 0.51 -0.14 -0.55 8.37 8.23 1a5sB1 LEU 28 HA 0.04 0.06 0.44 -0.75 4.35 4.12 1a5sB1 LEU 28 HB2 0.17 0.07 0.16 -0.04 1.64 2.00 1a5sB1 LEU 28 HB3 -0.02 0.12 0.25 -0.04 1.64 1.95 1a5sB1 LEU 28 HG -0.25 -0.06 -0.20 -0.04 1.64 1.09 1a5sB1 LEU 28 HD13 0.00 -0.02 0.03 -0.04 0.93 0.91 1a5sB1 LEU 28 HD23 -0.35 -0.01 0.00 -0.04 0.89 0.49 1a5sB1 GLU 29 H -0.06 0.60 -0.11 -0.55 8.60 8.49 1a5sB1 GLU 29 HA -0.08 -0.02 0.42 -0.75 4.29 3.85 1a5sB1 GLU 29 HB2 -0.16 0.07 0.12 -0.04 2.09 2.09 1a5sB1 GLU 29 HB3 -0.03 0.13 0.12 -0.04 1.99 2.16 1a5sB1 GLU 29 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 1a5sB1 GLU 29 HG3 -0.11 -0.04 0.03 -0.04 2.34 2.18 1a5sB1 GLU 30 H -0.01 0.41 -0.34 -0.55 8.60 8.12 1a5sB1 GLU 30 HA -0.01 -0.02 0.45 -0.75 4.29 3.96 1a5sB1 GLU 30 HB2 -0.01 0.22 0.26 -0.04 2.09 2.52 1a5sB1 GLU 30 HB3 -0.01 0.07 0.05 -0.04 1.99 2.06 1a5sB1 GLU 30 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1a5sB1 GLU 30 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.29 1a5sB1 ALA 31 H -0.00 0.62 -0.06 -0.55 8.40 8.41 1a5sB1 ALA 31 HA -0.05 0.02 0.39 -0.75 4.34 3.95 1a5sB1 ALA 31 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1a5sB1 PHE 32 H 0.07 0.59 -0.17 -0.55 8.34 8.27 1a5sB1 PHE 32 HA -0.20 -0.00 0.36 -0.75 4.62 4.02 1a5sB1 PHE 32 HB2 -0.20 0.01 0.08 -0.04 3.15 3.01 1a5sB1 PHE 32 HB3 -0.17 0.09 0.15 -0.04 3.06 3.09 1a5sB1 PHE 32 HD2 -0.22 0.03 -0.06 -0.04 7.28 6.98 1a5sB1 PHE 32 HE2 -0.38 -0.00 -0.09 -0.04 7.38 6.87 1a5sB1 PHE 32 HZ -0.16 0.00 -0.06 -0.04 7.32 7.07 1a5sB1 VAL 33 H -0.01 0.60 -0.12 -0.55 8.24 8.15 1a5sB1 VAL 33 HA -0.33 -0.03 0.32 -0.75 4.13 3.34 1a5sB1 VAL 33 HB -0.05 0.10 0.15 -0.04 2.12 2.27 1a5sB1 VAL 33 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.75 1a5sB1 VAL 33 HG23 0.04 0.10 0.07 -0.04 0.95 1.12 1a5sB1 ARG 34 H -0.12 0.58 -0.15 -0.55 8.46 8.22 1a5sB1 ARG 34 HA -0.10 0.02 0.45 -0.75 4.34 3.95 1a5sB1 ARG 34 HB2 -0.06 -0.07 0.05 -0.04 1.90 1.78 1a5sB1 ARG 34 HB3 -0.07 0.06 0.12 -0.04 1.80 1.87 1a5sB1 ARG 34 HG2 -0.12 0.31 0.24 -0.04 1.67 2.07 1a5sB1 ARG 34 HG3 -0.11 -0.06 -0.17 -0.04 1.67 1.29 1a5sB1 ARG 34 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.10 1a5sB1 ARG 34 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.08 1a5sB1 ALA 35 H -0.27 0.76 -0.02 -0.55 8.40 8.33 1a5sB1 ALA 35 HA -0.31 -0.06 0.41 -0.75 4.34 3.62 1a5sB1 ALA 35 HB3 -1.04 0.02 0.10 -0.04 1.41 0.44 1a5sB1 GLN 36 H -0.49 0.67 -0.19 -0.55 8.47 7.91 1a5sB1 GLN 36 HA -0.15 -0.04 0.35 -0.75 4.36 3.76 1a5sB1 GLN 36 HB2 -0.38 0.20 0.07 -0.04 2.15 2.01 1a5sB1 GLN 36 HB3 -0.22 -0.08 0.02 -0.04 2.02 1.70 1a5sB1 GLN 36 HG2 -1.29 0.19 0.03 -0.04 2.40 1.28 1a5sB1 GLN 36 HG3 -1.14 -0.08 -0.07 -0.04 2.39 1.06 1a5sB1 GLN 36 HE21 0.14 -0.03 -0.02 -0.04 6.97 7.02 1a5sB1 GLN 36 HE22 -0.06 -0.00 -0.02 -0.04 7.69 7.56 1a5sB1 LYS 37 H -0.15 0.48 -0.49 -0.55 8.42 7.71 1a5sB1 LYS 37 HA -0.03 0.10 0.79 -0.75 4.32 4.42 1a5sB1 LYS 37 HB2 -0.06 0.05 0.07 -0.04 1.87 1.89 1a5sB1 LYS 37 HB3 -0.04 -0.10 0.16 -0.04 1.79 1.77 1a5sB1 LYS 37 HG2 -0.11 -0.06 -0.11 -0.04 1.46 1.14 1a5sB1 LYS 37 HG3 -0.09 0.06 0.06 -0.04 1.46 1.46 1a5sB1 LYS 37 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.60 1a5sB1 LYS 37 HD3 -0.05 -0.03 -0.04 -0.04 1.68 1.52 1a5sB1 LYS 37 HE2 -0.03 -0.05 -0.00 -0.04 2.99 2.87 1a5sB1 LYS 37 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.86 1a5sB1 ASP 38 H -0.05 0.49 -0.23 -0.55 8.40 8.06 1a5sB1 ASP 38 HA 0.02 0.14 0.79 -0.75 4.63 4.81 1a5sB1 ASP 38 HB2 -0.02 0.13 0.04 -0.04 2.71 2.82 1a5sB1 ASP 38 HB3 0.06 0.08 0.31 -0.04 2.70 3.11 1a5sB1 PRO 39 HA 0.06 0.08 0.42 -0.51 4.44 4.49 1a5sB1 PRO 39 HB2 0.03 0.00 0.05 -0.04 2.28 2.32 1a5sB1 PRO 39 HB3 0.03 0.04 0.10 -0.04 2.02 2.14 1a5sB1 PRO 39 HG2 0.02 0.03 0.12 -0.04 2.03 2.15 1a5sB1 PRO 39 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 1a5sB1 PRO 39 HD2 0.03 0.01 0.28 -0.04 3.68 3.96 1a5sB1 PRO 39 HD3 0.02 0.66 0.49 -0.04 3.65 4.78 1a5sB1 GLU 40 H 0.05 0.18 -0.14 -0.55 8.60 8.15 1a5sB1 GLU 40 HA 0.03 0.07 0.42 -0.75 4.29 4.05 1a5sB1 GLU 40 HB2 0.05 0.08 -0.09 -0.04 2.09 2.08 1a5sB1 GLU 40 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 1a5sB1 GLU 40 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 1a5sB1 GLU 40 HG3 0.04 -0.11 0.10 -0.04 2.34 2.33 1a5sB1 PHE 41 H 0.19 0.23 -0.41 -0.55 8.34 7.79 1a5sB1 PHE 41 HA 0.00 0.08 0.52 -0.75 4.62 4.47 1a5sB1 PHE 41 HB2 -0.01 -0.06 0.11 -0.04 3.15 3.15 1a5sB1 PHE 41 HB3 -0.00 0.39 0.23 -0.04 3.06 3.63 1a5sB1 PHE 41 HD2 -0.00 0.05 -0.21 -0.04 7.28 7.08 1a5sB1 PHE 41 HE2 -0.16 -0.02 -0.20 -0.04 7.38 6.96 1a5sB1 PHE 41 HZ -0.31 0.06 -0.01 -0.04 7.32 7.02 1a5sB1 GLN 42 H 0.21 0.49 0.01 -0.55 8.47 8.63 1a5sB1 GLN 42 HA 0.24 0.02 0.39 -0.75 4.36 4.26 1a5sB1 GLN 42 HB2 0.09 0.05 0.14 -0.04 2.15 2.39 1a5sB1 GLN 42 HB3 0.11 -0.05 0.02 -0.04 2.02 2.06 1a5sB1 GLN 42 HG2 0.15 0.20 -0.08 -0.04 2.40 2.63 1a5sB1 GLN 42 HG3 0.11 -0.00 -0.03 -0.04 2.39 2.43 1a5sB1 GLN 42 HE21 0.19 -0.13 -0.13 -0.04 6.97 6.86 1a5sB1 GLN 42 HE22 0.12 0.29 0.04 -0.04 7.69 8.10 1a5sB1 ALA 43 H 0.04 0.61 -0.13 -0.55 8.40 8.37 1a5sB1 ALA 43 HA -0.00 -0.00 0.38 -0.75 4.34 3.96 1a5sB1 ALA 43 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1a5sB1 GLN 44 H -0.06 0.43 -0.28 -0.55 8.47 8.01 1a5sB1 GLN 44 HA -0.06 -0.00 0.39 -0.75 4.36 3.93 1a5sB1 GLN 44 HB2 -0.18 0.19 0.25 -0.04 2.15 2.37 1a5sB1 GLN 44 HB3 -0.21 -0.01 -0.05 -0.04 2.02 1.71 1a5sB1 GLN 44 HG2 -0.07 -0.05 0.06 -0.04 2.40 2.29 1a5sB1 GLN 44 HG3 -0.05 0.02 0.08 -0.04 2.39 2.40 1a5sB1 GLN 44 HE21 -0.06 0.03 -0.01 -0.04 6.97 6.90 1a5sB1 GLN 44 HE22 -0.07 -0.03 -0.00 -0.04 7.69 7.55 1a5sB1 PHE 45 H -0.12 0.58 -0.18 -0.55 8.34 8.07 1a5sB1 PHE 45 HA -0.26 0.02 0.43 -0.75 4.62 4.06 1a5sB1 PHE 45 HB2 -0.57 0.10 0.11 -0.04 3.15 2.74 1a5sB1 PHE 45 HB3 -0.17 0.08 0.17 -0.04 3.06 3.10 1a5sB1 PHE 45 HD2 -0.11 0.02 -0.01 -0.04 7.28 7.14 1a5sB1 PHE 45 HE2 -0.07 0.03 0.04 -0.04 7.38 7.33 1a5sB1 PHE 45 HZ -0.15 0.08 0.02 -0.04 7.32 7.24 1a5sB1 ALA 46 H -0.03 0.79 0.01 -0.55 8.40 8.63 1a5sB1 ALA 46 HA -0.24 -0.05 0.37 -0.75 4.34 3.66 1a5sB1 ALA 46 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 1a5sB1 ASP 47 H -0.05 0.72 -0.14 -0.55 8.40 8.39 1a5sB1 ASP 47 HA -0.03 -0.03 0.40 -0.75 4.63 4.21 1a5sB1 ASP 47 HB2 -0.03 0.06 0.12 -0.04 2.71 2.82 1a5sB1 ASP 47 HB3 -0.03 0.14 0.13 -0.04 2.70 2.89 1a5sB1 LEU 48 H -0.03 0.53 -0.21 -0.55 8.37 8.11 1a5sB1 LEU 48 HA 0.04 0.02 0.44 -0.75 4.35 4.09 1a5sB1 LEU 48 HB2 0.02 0.22 0.22 -0.04 1.64 2.06 1a5sB1 LEU 48 HB3 0.07 -0.07 -0.04 -0.04 1.64 1.56 1a5sB1 LEU 48 HG -0.08 -0.05 0.01 -0.04 1.64 1.48 1a5sB1 LEU 48 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.82 1a5sB1 LEU 48 HD23 -0.05 0.02 -0.02 -0.04 0.89 0.80 1a5sB1 LEU 49 H -0.11 0.60 -0.10 -0.55 8.37 8.21 1a5sB1 LEU 49 HA -0.03 -0.03 0.45 -0.75 4.35 3.98 1a5sB1 LEU 49 HB2 -0.27 0.21 0.22 -0.04 1.64 1.76 1a5sB1 LEU 49 HB3 -0.15 -0.06 -0.03 -0.04 1.64 1.37 1a5sB1 LEU 49 HG -0.22 -0.11 0.02 -0.04 1.64 1.28 1a5sB1 LEU 49 HD13 -0.13 -0.00 0.05 -0.04 0.93 0.81 1a5sB1 LEU 49 HD23 -1.01 0.03 -0.09 -0.04 0.89 -0.22 1a5sB1 LYS 50 H -0.05 0.63 -0.08 -0.55 8.42 8.36 1a5sB1 LYS 50 HA -0.03 0.20 0.65 -0.75 4.32 4.39 1a5sB1 LYS 50 HB2 -0.04 -0.06 0.05 -0.04 1.87 1.78 1a5sB1 LYS 50 HB3 -0.03 0.05 0.19 -0.04 1.79 1.96 1a5sB1 LYS 50 HG2 -0.02 -0.02 -0.18 -0.04 1.46 1.20 1a5sB1 LYS 50 HG3 -0.02 0.13 -0.02 -0.04 1.46 1.51 1a5sB1 LYS 50 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.57 1a5sB1 LYS 50 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 1a5sB1 LYS 50 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 1a5sB1 LYS 50 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1a5sB1 ASN 51 H 0.00 0.62 0.17 -0.55 8.53 8.78 1a5sB1 ASN 51 HA -0.00 0.12 0.53 -0.75 4.76 4.66 1a5sB1 ASN 51 HB2 0.02 0.09 0.09 -0.04 2.88 3.04 1a5sB1 ASN 51 HB3 0.02 -0.04 0.10 -0.04 2.79 2.83 1a5sB1 ASN 51 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.96 1a5sB1 ASN 51 HD22 -0.01 0.03 0.08 -0.04 7.74 7.80 1a5sB1 TYR 52 H 0.10 0.22 -0.22 -0.55 8.29 7.84 1a5sB1 TYR 52 HA -0.07 0.20 1.01 -0.75 4.56 4.96 1a5sB1 TYR 52 HB2 -0.03 -0.03 -0.02 -0.04 3.06 2.93 1a5sB1 TYR 52 HB3 -0.01 0.17 0.19 -0.04 2.98 3.29 1a5sB1 TYR 52 HD2 -0.01 0.02 -0.05 -0.04 7.15 7.06 1a5sB1 TYR 52 HE2 0.04 -0.04 -0.07 -0.04 6.85 6.75 1a5sB1 ALA 53 H 0.06 0.40 0.13 -0.55 8.40 8.44 1a5sB1 ALA 53 HA -0.09 0.05 0.69 -0.75 4.34 4.24 1a5sB1 ALA 53 HB3 0.05 0.01 0.16 -0.04 1.41 1.59 1a5sB1 GLY 54 H -0.02 0.29 0.06 -0.55 8.43 8.21 1a5sB1 GLY 54 HA2 -0.03 0.12 0.25 -0.51 4.01 3.83 1a5sB1 GLY 54 HA3 -0.02 0.11 0.91 -0.51 4.01 4.50 1a5sB1 ARG 55 H -0.02 0.62 0.25 -0.55 8.46 8.76 1a5sB1 ARG 55 HA -0.01 -0.07 0.35 -0.75 4.34 3.85 1a5sB1 ARG 55 HB2 -0.05 -0.02 -0.26 -0.04 1.90 1.53 1a5sB1 ARG 55 HB3 -0.04 -0.05 -0.01 -0.04 1.80 1.67 1a5sB1 ARG 55 HG2 -0.01 -0.03 -0.14 -0.04 1.67 1.45 1a5sB1 ARG 55 HG3 -0.05 0.05 -0.01 -0.04 1.67 1.62 1a5sB1 ARG 55 HD2 -0.03 -0.04 -0.03 -0.04 3.22 3.07 1a5sB1 ARG 55 HD3 -0.08 0.03 -0.05 -0.04 3.22 3.08 1a5sB1 PRO 56 HA -0.01 -0.10 0.37 -0.51 4.44 4.19 1a5sB1 PRO 56 HB2 0.00 0.12 -0.02 -0.04 2.28 2.33 1a5sB1 PRO 56 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 1a5sB1 PRO 56 HG2 -0.00 0.04 0.03 -0.04 2.03 2.05 1a5sB1 PRO 56 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 1a5sB1 PRO 56 HD2 -0.01 0.12 0.27 -0.04 3.68 4.02 1a5sB1 PRO 56 HD3 -0.02 0.06 0.17 -0.04 3.65 3.82 1a5sB1 THR 57 H 0.01 -0.02 0.08 -0.55 8.28 7.80 1a5sB1 THR 57 HA 0.01 0.24 0.58 -0.75 4.39 4.47 1a5sB1 THR 57 HB 0.02 0.15 0.04 -0.04 4.32 4.49 1a5sB1 THR 57 HG23 0.02 -0.03 -0.14 -0.04 1.22 1.03 1a5sB1 ALA 58 H 0.02 0.10 0.17 -0.55 8.40 8.15 1a5sB1 ALA 58 HA 0.03 0.19 0.49 -0.75 4.34 4.29 1a5sB1 ALA 58 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 1a5sB1 LEU 59 H 0.05 0.28 0.08 -0.55 8.37 8.24 1a5sB1 LEU 59 HA 0.08 0.18 0.87 -0.75 4.35 4.72 1a5sB1 LEU 59 HB2 0.03 0.02 -0.05 -0.04 1.64 1.59 1a5sB1 LEU 59 HB3 0.04 0.04 0.15 -0.04 1.64 1.83 1a5sB1 LEU 59 HG 0.15 -0.00 -0.27 -0.04 1.64 1.47 1a5sB1 LEU 59 HD13 0.05 0.01 -0.22 -0.04 0.93 0.73 1a5sB1 LEU 59 HD23 -0.23 0.02 -0.15 -0.04 0.89 0.50 1a5sB1 THR 60 H 0.09 0.48 0.17 -0.55 8.28 8.47 1a5sB1 THR 60 HA 0.08 0.17 0.79 -0.75 4.39 4.68 1a5sB1 THR 60 HB 0.03 -0.10 0.09 -0.04 4.32 4.30 1a5sB1 THR 60 HG23 -0.01 0.04 -0.14 -0.04 1.22 1.07 1a5sB1 LYS 61 H -0.03 0.20 0.19 -0.55 8.42 8.23 1a5sB1 LYS 61 HA -0.71 0.15 0.77 -0.75 4.32 3.78 1a5sB1 LYS 61 HB2 -0.87 0.01 0.06 -0.04 1.87 1.03 1a5sB1 LYS 61 HB3 -0.21 -0.05 0.16 -0.04 1.79 1.66 1a5sB1 LYS 61 HG2 -0.25 0.04 -0.32 -0.04 1.46 0.89 1a5sB1 LYS 61 HG3 -0.59 0.05 -0.01 -0.04 1.46 0.88 1a5sB1 LYS 61 HD2 -0.27 0.01 -0.04 -0.04 1.69 1.35 1a5sB1 LYS 61 HD3 -0.14 -0.03 -0.01 -0.04 1.68 1.46 1a5sB1 LYS 61 HE2 -0.07 -0.05 -0.03 -0.04 2.99 2.80 1a5sB1 LYS 61 HE3 -0.13 0.08 -0.04 -0.04 2.99 2.87 1a5sB1 CYS 62 H -0.21 0.71 0.34 -0.55 8.50 8.79 1a5sB1 CYS 62 HA -0.07 -0.00 0.51 -0.75 4.58 4.27 1a5sB1 CYS 62 HB2 -0.09 0.07 0.12 -0.04 2.97 3.03 1a5sB1 CYS 62 HB3 -0.06 -0.17 -0.04 -0.04 2.97 2.66 1a5sB1 GLN 63 H -0.05 0.07 0.23 -0.55 8.47 8.17 1a5sB1 GLN 63 HA -0.07 0.25 0.80 -0.75 4.36 4.59 1a5sB1 GLN 63 HB2 -0.03 -0.02 0.21 -0.04 2.15 2.26 1a5sB1 GLN 63 HB3 -0.03 0.03 0.01 -0.04 2.02 1.99 1a5sB1 GLN 63 HG2 -0.03 -0.01 0.03 -0.04 2.40 2.35 1a5sB1 GLN 63 HG3 -0.05 0.05 -0.00 -0.04 2.39 2.35 1a5sB1 GLN 63 HE21 -0.04 -0.03 0.03 -0.04 6.97 6.88 1a5sB1 GLN 63 HE22 -0.06 -0.00 -0.06 -0.04 7.69 7.52 1a5sB1 ASN 64 H -0.02 0.05 0.17 -0.55 8.53 8.18 1a5sB1 ASN 64 HA -0.03 0.23 0.83 -0.75 4.76 5.04 1a5sB1 ASN 64 HB2 0.05 0.05 0.10 -0.04 2.88 3.04 1a5sB1 ASN 64 HB3 0.02 0.02 0.09 -0.04 2.79 2.88 1a5sB1 ASN 64 HD21 0.01 -0.08 0.12 -0.04 7.03 7.04 1a5sB1 ASN 64 HD22 0.04 0.89 0.37 -0.04 7.74 9.00 1a5sB1 ILE 65 H -0.03 -0.00 -0.02 -0.55 8.25 7.64 1a5sB1 ILE 65 HA -0.14 0.09 0.28 -0.75 4.18 3.65 1a5sB1 ILE 65 HB -0.03 -0.09 0.03 -0.04 1.89 1.75 1a5sB1 ILE 65 HG12 -0.02 -0.06 -0.10 -0.04 1.49 1.28 1a5sB1 ILE 65 HG13 -0.04 0.03 -0.06 -0.04 1.21 1.09 1a5sB1 ILE 65 HG23 -0.05 -0.01 -0.29 -0.04 0.93 0.55 1a5sB1 ILE 65 HD13 -0.01 -0.00 -0.11 -0.04 0.88 0.71 1a5sB1 THR 66 H -0.06 0.06 -0.57 -0.55 8.28 7.16 1a5sB1 THR 66 HA -0.06 0.21 0.77 -0.75 4.39 4.56 1a5sB1 THR 66 HB -0.05 0.09 0.11 -0.04 4.32 4.43 1a5sB1 THR 66 HG23 -0.05 -0.08 -0.20 -0.04 1.22 0.85 1a5sB1 ALA 67 H -0.07 0.44 -0.21 -0.55 8.40 8.02 1a5sB1 ALA 67 HA -0.04 0.00 0.45 -0.75 4.34 4.00 1a5sB1 ALA 67 HB3 -0.05 0.00 0.13 -0.04 1.41 1.46 1a5sB1 GLY 68 H -0.03 0.12 0.24 -0.55 8.43 8.21 1a5sB1 GLY 68 HA2 -0.02 -0.06 0.37 -0.51 4.01 3.79 1a5sB1 GLY 68 HA3 -0.03 0.11 0.67 -0.51 4.01 4.25 1a5sB1 THR 69 H -0.03 0.41 0.03 -0.55 8.28 8.13 1a5sB1 THR 69 HA -0.02 0.28 0.96 -0.75 4.39 4.85 1a5sB1 THR 69 HB -0.03 0.02 0.24 -0.04 4.32 4.50 1a5sB1 THR 69 HG23 -0.04 0.02 -0.28 -0.04 1.22 0.89 1a5sB1 ARG 70 H -0.02 0.47 0.18 -0.55 8.46 8.53 1a5sB1 ARG 70 HA -0.02 0.14 0.80 -0.75 4.34 4.51 1a5sB1 ARG 70 HB2 -0.01 0.15 -0.52 -0.04 1.90 1.48 1a5sB1 ARG 70 HB3 -0.01 -0.12 0.04 -0.04 1.80 1.67 1a5sB1 ARG 70 HG2 -0.01 -0.00 -0.19 -0.04 1.67 1.42 1a5sB1 ARG 70 HG3 -0.01 0.08 -0.04 -0.04 1.67 1.65 1a5sB1 ARG 70 HD2 -0.01 0.14 -0.07 -0.04 3.22 3.24 1a5sB1 ARG 70 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.08 1a5sB1 THR 71 H -0.03 0.06 -0.23 -0.55 8.28 7.54 1a5sB1 THR 71 HA -0.01 0.17 0.82 -0.75 4.39 4.61 1a5sB1 THR 71 HB -0.03 -0.02 0.05 -0.04 4.32 4.27 1a5sB1 THR 71 HG23 -0.02 -0.03 -0.30 -0.04 1.22 0.83 1a5sB1 THR 72 H 0.00 0.74 0.40 -0.55 8.28 8.88 1a5sB1 THR 72 HA -0.04 0.16 0.83 -0.75 4.39 4.58 1a5sB1 THR 72 HB 0.06 -0.05 0.25 -0.04 4.32 4.54 1a5sB1 THR 72 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.07 1a5sB1 LEU 73 H -0.08 0.22 0.09 -0.55 8.37 8.05 1a5sB1 LEU 73 HA 0.03 0.28 1.00 -0.75 4.35 4.91 1a5sB1 LEU 73 HB2 -0.03 0.04 -0.15 -0.04 1.64 1.46 1a5sB1 LEU 73 HB3 -0.05 -0.07 0.04 -0.04 1.64 1.52 1a5sB1 LEU 73 HG -0.00 -0.04 -0.28 -0.04 1.64 1.28 1a5sB1 LEU 73 HD13 0.02 0.01 -0.12 -0.04 0.93 0.80 1a5sB1 LEU 73 HD23 -0.02 -0.02 -0.17 -0.04 0.89 0.64 1a5sB1 TYR 74 H 0.16 0.56 0.38 -0.55 8.29 8.84 1a5sB1 TYR 74 HA 0.00 0.27 0.99 -0.75 4.56 5.07 1a5sB1 TYR 74 HB2 0.00 0.09 0.10 -0.04 3.06 3.20 1a5sB1 TYR 74 HB3 0.01 -0.06 -0.15 -0.04 2.98 2.73 1a5sB1 TYR 74 HD2 0.00 0.00 -0.41 -0.04 7.15 6.71 1a5sB1 TYR 74 HE2 0.00 0.04 -0.11 -0.04 6.85 6.75 1a5sB1 LEU 75 H 0.13 0.70 0.27 -0.55 8.37 8.92 1a5sB1 LEU 75 HA 0.06 0.23 1.11 -0.75 4.35 5.00 1a5sB1 LEU 75 HB2 0.04 -0.01 0.10 -0.04 1.64 1.72 1a5sB1 LEU 75 HB3 0.03 -0.08 -0.06 -0.04 1.64 1.49 1a5sB1 LEU 75 HG 0.01 0.08 -0.21 -0.04 1.64 1.47 1a5sB1 LEU 75 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 1a5sB1 LEU 75 HD23 0.02 0.02 -0.16 -0.04 0.89 0.73 1a5sB1 LYS 76 H 0.05 0.61 0.36 -0.55 8.42 8.89 1a5sB1 LYS 76 HA 0.06 0.23 0.72 -0.75 4.32 4.57 1a5sB1 LYS 76 HB2 0.06 0.09 0.06 -0.04 1.87 2.04 1a5sB1 LYS 76 HB3 0.04 -0.21 0.25 -0.04 1.79 1.83 1a5sB1 LYS 76 HG2 0.06 0.00 -0.05 -0.04 1.46 1.43 1a5sB1 LYS 76 HG3 0.04 -0.11 -0.22 -0.04 1.46 1.13 1a5sB1 LYS 76 HD2 0.04 0.15 -0.05 -0.04 1.69 1.80 1a5sB1 LYS 76 HD3 0.05 0.01 -0.05 -0.04 1.68 1.65 1a5sB1 LYS 76 HE2 0.05 0.12 0.04 -0.04 2.99 3.15 1a5sB1 LYS 76 HE3 0.04 -0.12 -0.12 -0.04 2.99 2.75 1a5sB1 ARG 77 H 0.04 0.86 0.24 -0.55 8.46 9.05 1a5sB1 ARG 77 HA 0.03 0.00 0.60 -0.75 4.34 4.22 1a5sB1 ARG 77 HB2 0.03 0.00 0.25 -0.04 1.90 2.14 1a5sB1 ARG 77 HB3 0.02 -0.06 0.09 -0.04 1.80 1.81 1a5sB1 ARG 77 HG2 0.04 0.18 -0.03 -0.04 1.67 1.82 1a5sB1 ARG 77 HG3 0.03 -0.02 -0.09 -0.04 1.67 1.56 1a5sB1 ARG 77 HD2 0.01 -0.10 -0.09 -0.04 3.22 3.01 1a5sB1 ARG 77 HD3 0.02 -0.01 -0.13 -0.04 3.22 3.07 1a5sB1 GLU 78 H 0.04 0.51 0.16 -0.55 8.60 8.76 1a5sB1 GLU 78 HA 0.04 0.16 0.44 -0.75 4.29 4.19 1a5sB1 GLU 78 HB2 0.06 0.12 -0.03 -0.04 2.09 2.20 1a5sB1 GLU 78 HB3 0.11 -0.09 0.04 -0.04 1.99 2.00 1a5sB1 GLU 78 HG2 0.04 0.04 -0.20 -0.04 2.34 2.18 1a5sB1 GLU 78 HG3 0.06 -0.08 -0.05 -0.04 2.34 2.22 1a5sB1 ASP 79 H 0.03 0.12 -0.28 -0.55 8.40 7.72 1a5sB1 ASP 79 HA 0.03 0.07 0.30 -0.75 4.63 4.27 1a5sB1 ASP 79 HB2 0.01 -0.03 -0.11 -0.04 2.71 2.54 1a5sB1 ASP 79 HB3 0.02 -0.02 -0.35 -0.04 2.70 2.31 1a5sB1 LEU 80 H 0.02 0.21 -0.72 -0.55 8.37 7.34 1a5sB1 LEU 80 HA 0.01 0.14 0.60 -0.75 4.35 4.34 1a5sB1 LEU 80 HB2 0.01 0.10 0.08 -0.04 1.64 1.79 1a5sB1 LEU 80 HB3 0.01 0.09 0.11 -0.04 1.64 1.81 1a5sB1 LEU 80 HG 0.00 0.06 0.04 -0.04 1.64 1.71 1a5sB1 LEU 80 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.72 1a5sB1 LEU 80 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 1a5sB1 LEU 81 H 0.02 0.19 -0.64 -0.55 8.37 7.39 1a5sB1 LEU 81 HA 0.01 0.25 0.53 -0.75 4.35 4.38 1a5sB1 LEU 81 HB2 0.03 0.15 0.01 -0.04 1.64 1.78 1a5sB1 LEU 81 HB3 0.01 0.02 -0.15 -0.04 1.64 1.48 1a5sB1 LEU 81 HG 0.04 -0.12 -0.05 -0.04 1.64 1.47 1a5sB1 LEU 81 HD13 0.03 0.02 0.02 -0.04 0.93 0.95 1a5sB1 LEU 81 HD23 0.01 0.05 -0.14 -0.04 0.89 0.77 1a5sB1 HIS 82 H 0.05 0.76 0.33 -0.55 8.41 9.01 1a5sB1 HIS 82 HA -0.08 -0.01 0.42 -0.75 4.63 4.20 1a5sB1 HIS 82 HB2 -0.21 0.22 0.24 -0.04 3.26 3.47 1a5sB1 HIS 82 HB3 -0.20 -0.10 0.26 -0.04 3.20 3.12 1a5sB1 HIS 82 HD2 -0.10 -0.07 0.06 -0.04 6.97 6.82 1a5sB1 HIS 82 HE1 -0.00 0.01 -0.05 -0.04 7.75 7.66 1a5sB1 GLY 83 H -0.18 0.16 0.18 -0.55 8.43 8.04 1a5sB1 GLY 83 HA2 -0.28 0.01 0.35 -0.51 4.01 3.58 1a5sB1 GLY 83 HA3 -0.23 0.14 0.83 -0.51 4.01 4.24 1a5sB1 GLY 84 H -0.05 0.91 -0.10 -0.55 8.43 8.64 1a5sB1 GLY 84 HA2 -0.01 0.20 0.42 -0.51 4.01 4.11 1a5sB1 GLY 84 HA3 -0.02 0.04 0.82 -0.51 4.01 4.34 1a5sB1 ALA 85 H -0.03 0.30 -0.13 -0.55 8.40 8.00 1a5sB1 ALA 85 HA 0.07 0.31 0.78 -0.75 4.34 4.75 1a5sB1 ALA 85 HB3 0.03 -0.05 -0.00 -0.04 1.41 1.35 1a5sB1 HIS 86 H 0.32 0.39 0.30 -0.55 8.41 8.89 1a5sB1 HIS 86 HA 0.02 0.18 0.46 -0.75 4.63 4.54 1a5sB1 HIS 86 HB2 0.03 0.07 0.14 -0.04 3.26 3.46 1a5sB1 HIS 86 HB3 0.02 0.05 0.21 -0.04 3.20 3.43 1a5sB1 HIS 86 HD2 0.02 0.13 -0.21 -0.04 6.97 6.86 1a5sB1 HIS 86 HE1 -0.01 -0.07 0.04 -0.04 7.75 7.67 1a5sB1 LYS 87 H -0.49 0.01 -0.36 -0.55 8.42 7.02 1a5sB1 LYS 87 HA -0.30 0.03 0.32 -0.75 4.32 3.62 1a5sB1 LYS 87 HB2 -0.12 0.11 -0.10 -0.04 1.87 1.71 1a5sB1 LYS 87 HB3 -0.02 0.06 0.01 -0.04 1.79 1.80 1a5sB1 LYS 87 HG2 -0.77 -0.04 0.02 -0.04 1.46 0.64 1a5sB1 LYS 87 HG3 -0.27 -0.03 -0.04 -0.04 1.46 1.08 1a5sB1 LYS 87 HD2 -0.02 -0.17 -0.16 -0.04 1.69 1.30 1a5sB1 LYS 87 HD3 0.02 0.14 0.01 -0.04 1.68 1.81 1a5sB1 LYS 87 HE2 0.03 -0.07 0.03 -0.04 2.99 2.94 1a5sB1 LYS 87 HE3 -0.03 -0.07 0.06 -0.04 2.99 2.90 1a5sB1 THR 88 H -0.06 0.31 -0.44 -0.55 8.28 7.54 1a5sB1 THR 88 HA 0.01 0.04 0.38 -0.75 4.39 4.06 1a5sB1 THR 88 HB 0.00 0.03 0.10 -0.04 4.32 4.41 1a5sB1 THR 88 HG23 0.07 0.03 -0.10 -0.04 1.22 1.17 1a5sB1 ASN 89 H 0.05 0.31 -0.08 -0.55 8.53 8.26 1a5sB1 ASN 89 HA 0.09 0.05 0.37 -0.75 4.76 4.52 1a5sB1 ASN 89 HB2 0.13 -0.07 0.22 -0.04 2.88 3.12 1a5sB1 ASN 89 HB3 0.14 0.17 0.12 -0.04 2.79 3.17 1a5sB1 ASN 89 HD21 0.09 -0.08 0.08 -0.04 7.03 7.08 1a5sB1 ASN 89 HD22 0.13 -0.00 0.17 -0.04 7.74 8.01 1a5sB1 GLN 90 H 0.14 0.09 -0.13 -0.55 8.47 8.03 1a5sB1 GLN 90 HA 0.31 0.12 0.51 -0.75 4.36 4.54 1a5sB1 GLN 90 HB2 0.29 -0.02 -0.02 -0.04 2.15 2.35 1a5sB1 GLN 90 HB3 0.21 0.03 -0.07 -0.04 2.02 2.15 1a5sB1 GLN 90 HG2 0.08 -0.12 -0.06 -0.04 2.40 2.26 1a5sB1 GLN 90 HG3 0.12 0.08 0.00 -0.04 2.39 2.55 1a5sB1 GLN 90 HE21 -0.01 0.43 -0.06 -0.04 6.97 7.29 1a5sB1 GLN 90 HE22 0.07 -0.10 -0.06 -0.04 7.69 7.55 1a5sB1 VAL 91 H 0.11 0.37 -0.13 -0.55 8.24 8.04 1a5sB1 VAL 91 HA 0.12 0.01 0.36 -0.75 4.13 3.87 1a5sB1 VAL 91 HB 0.02 0.02 -0.07 -0.04 2.12 2.05 1a5sB1 VAL 91 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 1a5sB1 VAL 91 HG23 0.04 0.05 -0.04 -0.04 0.95 0.95 1a5sB1 LEU 92 H 0.12 0.45 -0.32 -0.55 8.37 8.06 1a5sB1 LEU 92 HA 0.04 0.06 0.38 -0.75 4.35 4.08 1a5sB1 LEU 92 HB2 0.29 0.22 0.18 -0.04 1.64 2.29 1a5sB1 LEU 92 HB3 0.18 -0.02 -0.01 -0.04 1.64 1.75 1a5sB1 LEU 92 HG 0.15 0.12 0.04 -0.04 1.64 1.90 1a5sB1 LEU 92 HD13 0.17 -0.02 -0.12 -0.04 0.93 0.92 1a5sB1 LEU 92 HD23 0.12 -0.01 -0.03 -0.04 0.89 0.93 1a5sB1 GLY 93 H -0.10 0.29 -0.12 -0.55 8.43 7.96 1a5sB1 GLY 93 HA2 -1.03 0.05 0.40 -0.51 4.01 2.93 1a5sB1 GLY 93 HA3 -1.74 0.04 0.31 -0.51 4.01 2.11 1a5sB1 GLN 94 H 0.07 0.62 -0.09 -0.55 8.47 8.52 1a5sB1 GLN 94 HA 0.23 0.01 0.41 -0.75 4.36 4.26 1a5sB1 GLN 94 HB2 0.17 0.06 0.09 -0.04 2.15 2.44 1a5sB1 GLN 94 HB3 0.27 -0.02 -0.06 -0.04 2.02 2.16 1a5sB1 GLN 94 HG2 0.27 -0.02 -0.04 -0.04 2.40 2.56 1a5sB1 GLN 94 HG3 0.29 0.04 -0.08 -0.04 2.39 2.60 1a5sB1 GLN 94 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 1a5sB1 GLN 94 HE22 0.11 -0.04 -0.12 -0.04 7.69 7.60 1a5sB1 ALA 95 H 0.02 0.58 -0.29 -0.55 8.40 8.17 1a5sB1 ALA 95 HA 0.03 -0.00 0.35 -0.75 4.34 3.97 1a5sB1 ALA 95 HB3 0.00 0.05 0.03 -0.04 1.41 1.45 1a5sB1 LEU 96 H -0.07 0.43 -0.20 -0.55 8.37 7.99 1a5sB1 LEU 96 HA -0.02 0.08 0.43 -0.75 4.35 4.08 1a5sB1 LEU 96 HB2 -0.19 0.09 0.16 -0.04 1.64 1.66 1a5sB1 LEU 96 HB3 -0.14 -0.06 -0.02 -0.04 1.64 1.38 1a5sB1 LEU 96 HG -0.15 0.14 0.02 -0.04 1.64 1.61 1a5sB1 LEU 96 HD13 -0.48 -0.02 -0.12 -0.04 0.93 0.27 1a5sB1 LEU 96 HD23 -0.12 -0.00 -0.02 -0.04 0.89 0.71 1a5sB1 LEU 97 H 0.10 0.47 -0.24 -0.55 8.37 8.16 1a5sB1 LEU 97 HA 0.11 -0.00 0.37 -0.75 4.35 4.08 1a5sB1 LEU 97 HB2 0.17 0.16 0.18 -0.04 1.64 2.11 1a5sB1 LEU 97 HB3 -0.07 0.05 0.02 -0.04 1.64 1.60 1a5sB1 LEU 97 HG -0.00 -0.02 -0.07 -0.04 1.64 1.50 1a5sB1 LEU 97 HD13 -0.08 -0.00 -0.11 -0.04 0.93 0.70 1a5sB1 LEU 97 HD23 0.20 -0.02 -0.05 -0.04 0.89 0.97 1a5sB1 ALA 98 H -0.09 0.60 -0.18 -0.55 8.40 8.19 1a5sB1 ALA 98 HA -0.17 -0.05 0.33 -0.75 4.34 3.69 1a5sB1 ALA 98 HB3 -0.04 0.06 0.04 -0.04 1.41 1.43 1a5sB1 LYS 99 H 0.01 0.48 -0.16 -0.55 8.42 8.19 1a5sB1 LYS 99 HA 0.02 0.13 0.40 -0.75 4.32 4.11 1a5sB1 LYS 99 HB2 0.02 0.08 0.15 -0.04 1.87 2.08 1a5sB1 LYS 99 HB3 0.01 -0.07 0.04 -0.04 1.79 1.73 1a5sB1 LYS 99 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 1a5sB1 LYS 99 HG3 0.01 0.07 0.09 -0.04 1.46 1.58 1a5sB1 LYS 99 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.65 1a5sB1 LYS 99 HD3 -0.02 -0.10 0.01 -0.04 1.68 1.54 1a5sB1 LYS 99 HE2 -0.02 -0.11 0.02 -0.04 2.99 2.84 1a5sB1 LYS 99 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.91 1a5sB1 ARG 100 H 0.05 0.53 -0.23 -0.55 8.46 8.26 1a5sB1 ARG 100 HA 0.05 -0.04 0.42 -0.75 4.34 4.01 1a5sB1 ARG 100 HB2 0.12 0.08 0.16 -0.04 1.90 2.22 1a5sB1 ARG 100 HB3 0.02 0.09 0.12 -0.04 1.80 1.99 1a5sB1 ARG 100 HG2 -0.02 0.00 0.00 -0.04 1.67 1.62 1a5sB1 ARG 100 HG3 0.03 -0.01 0.10 -0.04 1.67 1.75 1a5sB1 ARG 100 HD2 0.17 0.01 0.01 -0.04 3.22 3.37 1a5sB1 ARG 100 HD3 0.21 -0.02 -0.01 -0.04 3.22 3.36 1a5sB1 MET 101 H 0.01 0.53 -0.28 -0.55 8.47 8.18 1a5sB1 MET 101 HA 0.02 0.02 0.61 -0.75 4.52 4.42 1a5sB1 MET 101 HB2 0.03 0.08 0.11 -0.04 2.15 2.33 1a5sB1 MET 101 HB3 0.06 -0.07 0.12 -0.04 2.03 2.09 1a5sB1 MET 101 HG2 0.01 -0.07 -0.03 -0.04 2.63 2.50 1a5sB1 MET 101 HG3 -0.02 0.26 -0.01 -0.04 2.56 2.76 1a5sB1 MET 101 HE3 0.04 -0.00 -0.05 -0.04 2.10 2.05 1a5sB1 GLY 102 H 0.03 0.40 -0.36 -0.55 8.43 7.96 1a5sB1 GLY 102 HA2 0.03 0.03 0.33 -0.51 4.01 3.89 1a5sB1 GLY 102 HA3 0.03 -0.00 0.54 -0.51 4.01 4.07 1a5sB1 LYS 103 H 0.05 0.40 -0.16 -0.55 8.42 8.16 1a5sB1 LYS 103 HA 0.08 0.09 0.54 -0.75 4.32 4.27 1a5sB1 LYS 103 HB2 0.08 -0.00 0.02 -0.04 1.87 1.93 1a5sB1 LYS 103 HB3 0.14 -0.03 -0.13 -0.04 1.79 1.73 1a5sB1 LYS 103 HG2 0.28 -0.14 -0.33 -0.04 1.46 1.23 1a5sB1 LYS 103 HG3 0.20 0.00 -0.72 -0.04 1.46 0.90 1a5sB1 LYS 103 HD2 0.12 0.13 -0.18 -0.04 1.69 1.72 1a5sB1 LYS 103 HD3 0.10 -0.02 -0.28 -0.04 1.68 1.44 1a5sB1 LYS 103 HE2 0.14 -0.01 -0.04 -0.04 2.99 3.04 1a5sB1 LYS 103 HE3 0.22 -0.15 -0.06 -0.04 2.99 2.96 1a5sB1 SER 104 H 0.07 0.34 0.36 -0.55 8.46 8.68 1a5sB1 SER 104 HA 0.04 0.28 0.96 -0.75 4.49 5.02 1a5sB1 SER 104 HB2 0.03 -0.01 0.14 -0.04 3.95 4.07 1a5sB1 SER 104 HB3 0.03 0.08 0.04 -0.04 3.93 4.04 1a5sB1 GLU 105 H 0.09 0.36 0.25 -0.55 8.60 8.75 1a5sB1 GLU 105 HA 0.05 0.28 1.13 -0.75 4.29 4.99 1a5sB1 GLU 105 HB2 0.09 -0.09 -0.07 -0.04 2.09 1.99 1a5sB1 GLU 105 HB3 0.06 -0.02 -0.00 -0.04 1.99 1.98 1a5sB1 GLU 105 HG2 0.04 0.01 -0.05 -0.04 2.34 2.30 1a5sB1 GLU 105 HG3 0.05 -0.01 -0.36 -0.04 2.34 1.98 1a5sB1 ILE 106 H 0.05 0.59 0.33 -0.55 8.25 8.67 1a5sB1 ILE 106 HA 0.10 0.19 1.08 -0.75 4.18 4.80 1a5sB1 ILE 106 HB 0.03 0.05 0.03 -0.04 1.89 1.96 1a5sB1 ILE 106 HG12 0.08 0.03 -0.58 -0.04 1.49 0.97 1a5sB1 ILE 106 HG13 0.06 0.02 -0.19 -0.04 1.21 1.05 1a5sB1 ILE 106 HG23 0.04 -0.04 -0.24 -0.04 0.93 0.65 1a5sB1 ILE 106 HD13 0.18 -0.00 -0.07 -0.04 0.88 0.95 1a5sB1 ILE 107 H 0.01 0.87 0.42 -0.55 8.25 9.00 1a5sB1 ILE 107 HA 0.04 0.33 1.07 -0.75 4.18 4.86 1a5sB1 ILE 107 HB -0.05 -0.10 -0.01 -0.04 1.89 1.69 1a5sB1 ILE 107 HG12 0.09 0.06 -0.27 -0.04 1.49 1.33 1a5sB1 ILE 107 HG13 0.07 0.04 -0.30 -0.04 1.21 0.97 1a5sB1 ILE 107 HG23 0.17 -0.00 -0.02 -0.04 0.93 1.03 1a5sB1 ILE 107 HD13 0.19 -0.01 -0.22 -0.04 0.88 0.80 1a5sB1 ALA 108 H 0.08 0.49 0.36 -0.55 8.40 8.79 1a5sB1 ALA 108 HA 0.26 0.12 0.63 -0.75 4.34 4.60 1a5sB1 ALA 108 HB3 0.03 0.03 -0.11 -0.04 1.41 1.32 1a5sB1 GLU 109 H 0.26 0.25 0.17 -0.55 8.60 8.73 1a5sB1 GLU 109 HA 0.17 0.34 0.91 -0.75 4.29 4.95 1a5sB1 GLU 109 HB2 0.10 -0.01 -0.18 -0.04 2.09 1.96 1a5sB1 GLU 109 HB3 0.23 0.04 -0.09 -0.04 1.99 2.14 1a5sB1 GLU 109 HG2 0.01 -0.08 -0.47 -0.04 2.34 1.76 1a5sB1 GLU 109 HG3 -0.00 -0.01 -0.11 -0.04 2.34 2.17 1a5sB1 THR 110 H 0.07 0.59 0.26 -0.55 8.28 8.66 1a5sB1 THR 110 HA 0.07 0.02 0.69 -0.75 4.39 4.42 1a5sB1 THR 110 HB 0.05 0.20 -0.39 -0.04 4.32 4.15 1a5sB1 THR 110 HG23 0.01 0.10 -0.25 -0.04 1.22 1.03 1a5sB1 GLY 111 H 0.01 0.02 0.12 -0.55 8.43 8.04 1a5sB1 GLY 111 HA2 0.01 0.16 0.80 -0.51 4.01 4.46 1a5sB1 GLY 111 HA3 0.00 0.05 0.37 -0.51 4.01 3.92 1a5sB1 ALA 112 H 0.00 0.01 0.11 -0.55 8.40 7.98 1a5sB1 ALA 112 HA -0.01 0.28 0.48 -0.75 4.34 4.34 1a5sB1 ALA 112 HB3 -0.00 -0.02 -0.02 -0.04 1.41 1.33 1a5sB1 GLY 113 H 0.01 -0.15 -0.27 -0.55 8.43 7.47 1a5sB1 GLY 113 HA2 -0.01 0.09 0.12 -0.51 4.01 3.70 1a5sB1 GLY 113 HA3 -0.02 0.39 0.74 -0.51 4.01 4.61 1a5sB1 GLN 114 H 0.00 0.03 -0.19 -0.55 8.47 7.76 1a5sB1 GLN 114 HA -0.02 0.24 0.36 -0.75 4.36 4.18 1a5sB1 GLN 114 HB2 0.01 -0.16 0.11 -0.04 2.15 2.06 1a5sB1 GLN 114 HB3 -0.01 0.05 -0.08 -0.04 2.02 1.93 1a5sB1 GLN 114 HG2 0.01 0.01 -0.00 -0.04 2.40 2.37 1a5sB1 GLN 114 HG3 0.02 -0.04 -0.01 -0.04 2.39 2.31 1a5sB1 GLN 114 HE21 -0.02 0.37 0.06 -0.04 6.97 7.34 1a5sB1 GLN 114 HE22 -0.00 -0.08 -0.00 -0.04 7.69 7.57 1a5sB1 HIS 115 H 0.07 -0.09 -0.08 -0.55 8.41 7.77 1a5sB1 HIS 115 HA -0.07 0.16 0.47 -0.75 4.63 4.44 1a5sB1 HIS 115 HB2 -0.07 -0.06 0.14 -0.04 3.26 3.23 1a5sB1 HIS 115 HB3 -0.05 -0.09 0.13 -0.04 3.20 3.15 1a5sB1 HIS 115 HD2 -0.04 0.38 0.05 -0.04 6.97 7.32 1a5sB1 HIS 115 HE1 -0.05 0.09 -0.16 -0.04 7.75 7.58 1a5sB1 GLY 116 H -0.01 -0.17 -0.48 -0.55 8.43 7.23 1a5sB1 GLY 116 HA2 -0.13 0.12 0.23 -0.51 4.01 3.72 1a5sB1 GLY 116 HA3 -0.05 0.05 0.13 -0.51 4.01 3.62 1a5sB1 VAL 117 H -0.05 0.57 -0.06 -0.55 8.24 8.14 1a5sB1 VAL 117 HA -0.04 0.09 0.29 -0.75 4.13 3.72 1a5sB1 VAL 117 HB -0.05 -0.03 0.12 -0.04 2.12 2.12 1a5sB1 VAL 117 HG13 -0.05 0.02 -0.16 -0.04 0.97 0.74 1a5sB1 VAL 117 HG23 -0.02 0.00 0.01 -0.04 0.95 0.90 1a5sB1 ALA 118 H -0.10 0.37 -0.29 -0.55 8.40 7.83 1a5sB1 ALA 118 HA -0.07 0.07 0.33 -0.75 4.34 3.92 1a5sB1 ALA 118 HB3 -0.08 -0.00 -0.05 -0.04 1.41 1.24 1a5sB1 SER 119 H -0.23 0.42 -0.36 -0.55 8.46 7.74 1a5sB1 SER 119 HA -0.11 0.04 0.39 -0.75 4.49 4.07 1a5sB1 SER 119 HB2 -0.19 0.06 0.03 -0.04 3.95 3.81 1a5sB1 SER 119 HB3 -0.12 -0.00 -0.12 -0.04 3.93 3.65 1a5sB1 ALA 120 H -0.08 0.53 -0.12 -0.55 8.40 8.19 1a5sB1 ALA 120 HA -0.02 0.05 0.34 -0.75 4.34 3.96 1a5sB1 ALA 120 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1a5sB1 LEU 121 H -0.02 0.57 -0.14 -0.55 8.37 8.24 1a5sB1 LEU 121 HA 0.06 0.09 0.41 -0.75 4.35 4.16 1a5sB1 LEU 121 HB2 0.16 -0.01 0.03 -0.04 1.64 1.78 1a5sB1 LEU 121 HB3 0.01 -0.00 0.07 -0.04 1.64 1.68 1a5sB1 LEU 121 HG -0.00 0.17 0.13 -0.04 1.64 1.91 1a5sB1 LEU 121 HD13 0.22 0.00 -0.23 -0.04 0.93 0.88 1a5sB1 LEU 121 HD23 -0.20 -0.03 -0.11 -0.04 0.89 0.51 1a5sB1 ALA 122 H 0.02 0.43 -0.25 -0.55 8.40 8.05 1a5sB1 ALA 122 HA 0.03 0.04 0.42 -0.75 4.34 4.07 1a5sB1 ALA 122 HB3 0.03 0.00 -0.03 -0.04 1.41 1.37 1a5sB1 SER 123 H 0.00 0.40 -0.41 -0.55 8.46 7.91 1a5sB1 SER 123 HA 0.00 0.01 0.33 -0.75 4.49 4.08 1a5sB1 SER 123 HB2 -0.01 0.08 0.18 -0.04 3.95 4.16 1a5sB1 SER 123 HB3 0.00 0.15 -0.12 -0.04 3.93 3.93 1a5sB1 ALA 124 H 0.01 0.62 -0.01 -0.55 8.40 8.47 1a5sB1 ALA 124 HA 0.00 0.04 0.45 -0.75 4.34 4.07 1a5sB1 ALA 124 HB3 0.03 0.05 0.15 -0.04 1.41 1.59 1a5sB1 LEU 125 H -0.01 0.41 -0.26 -0.55 8.37 7.96 1a5sB1 LEU 125 HA -0.07 0.02 0.42 -0.75 4.35 3.97 1a5sB1 LEU 125 HB2 -0.18 -0.03 0.10 -0.04 1.64 1.49 1a5sB1 LEU 125 HB3 -0.15 0.05 0.13 -0.04 1.64 1.64 1a5sB1 LEU 125 HG -0.22 0.04 -0.35 -0.04 1.64 1.07 1a5sB1 LEU 125 HD13 -0.33 -0.02 0.03 -0.04 0.93 0.57 1a5sB1 LEU 125 HD23 -0.78 -0.02 -0.05 -0.04 0.89 0.00 1a5sB1 LEU 126 H -0.05 0.44 -0.25 -0.55 8.37 7.98 1a5sB1 LEU 126 HA -0.06 0.12 0.73 -0.75 4.35 4.39 1a5sB1 LEU 126 HB2 -0.03 0.13 0.05 -0.04 1.64 1.75 1a5sB1 LEU 126 HB3 -0.03 -0.03 0.07 -0.04 1.64 1.61 1a5sB1 LEU 126 HG -0.10 -0.06 -0.11 -0.04 1.64 1.33 1a5sB1 LEU 126 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 1a5sB1 LEU 126 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.73 1a5sB1 GLY 127 H -0.02 0.26 -0.44 -0.55 8.43 7.68 1a5sB1 GLY 127 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 1a5sB1 GLY 127 HA3 -0.01 -0.03 0.38 -0.51 4.01 3.85 1a5sB1 LEU 128 H 0.00 0.56 0.10 -0.55 8.37 8.49 1a5sB1 LEU 128 HA 0.02 0.27 0.88 -0.75 4.35 4.76 1a5sB1 LEU 128 HB2 0.02 -0.13 -0.07 -0.04 1.64 1.41 1a5sB1 LEU 128 HB3 0.03 -0.02 -0.20 -0.04 1.64 1.41 1a5sB1 LEU 128 HG 0.01 0.12 -0.59 -0.04 1.64 1.14 1a5sB1 LEU 128 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.74 1a5sB1 LEU 128 HD23 0.03 -0.00 -0.15 -0.04 0.89 0.73 1a5sB1 LYS 129 H 0.02 0.51 0.33 -0.55 8.42 8.73 1a5sB1 LYS 129 HA 0.01 0.12 0.61 -0.75 4.32 4.30 1a5sB1 LYS 129 HB2 0.02 -0.11 0.12 -0.04 1.87 1.86 1a5sB1 LYS 129 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 1a5sB1 LYS 129 HG2 0.01 0.04 -0.01 -0.04 1.46 1.47 1a5sB1 LYS 129 HG3 0.02 0.13 0.07 -0.04 1.46 1.64 1a5sB1 LYS 129 HD2 0.01 0.01 -0.01 -0.04 1.69 1.67 1a5sB1 LYS 129 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.58 1a5sB1 LYS 129 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1a5sB1 LYS 129 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1a5sB1 CYS 130 H -0.00 0.26 0.20 -0.55 8.50 8.41 1a5sB1 CYS 130 HA 0.00 0.23 1.08 -0.75 4.58 5.14 1a5sB1 CYS 130 HB2 -0.00 0.10 -0.32 -0.04 2.97 2.71 1a5sB1 CYS 130 HB3 -0.01 0.05 0.01 -0.04 2.97 2.98 1a5sB1 ARG 131 H -0.03 0.65 0.33 -0.55 8.46 8.86 1a5sB1 ARG 131 HA -0.10 0.26 1.08 -0.75 4.34 4.83 1a5sB1 ARG 131 HB2 -0.25 -0.02 0.02 -0.04 1.90 1.61 1a5sB1 ARG 131 HB3 -0.08 0.01 0.02 -0.04 1.80 1.70 1a5sB1 ARG 131 HG2 -0.01 0.10 0.07 -0.04 1.67 1.79 1a5sB1 ARG 131 HG3 -0.08 -0.11 0.08 -0.04 1.67 1.52 1a5sB1 ARG 131 HD2 -0.05 -0.02 -0.07 -0.04 3.22 3.03 1a5sB1 ARG 131 HD3 -0.00 0.03 -0.07 -0.04 3.22 3.14 1a5sB1 ILE 132 H -0.16 0.86 0.36 -0.55 8.25 8.76 1a5sB1 ILE 132 HA -0.08 0.23 1.04 -0.75 4.18 4.62 1a5sB1 ILE 132 HB -0.07 -0.01 -0.03 -0.04 1.89 1.74 1a5sB1 ILE 132 HG12 -0.06 -0.06 -0.21 -0.04 1.49 1.12 1a5sB1 ILE 132 HG13 -0.06 0.02 -0.54 -0.04 1.21 0.58 1a5sB1 ILE 132 HG23 -0.02 -0.05 -0.42 -0.04 0.93 0.40 1a5sB1 ILE 132 HD13 -0.05 0.00 -0.24 -0.04 0.88 0.55 1a5sB1 TYR 133 H 0.09 0.80 0.45 -0.55 8.29 9.08 1a5sB1 TYR 133 HA -0.01 0.40 0.96 -0.75 4.56 5.16 1a5sB1 TYR 133 HB2 0.00 -0.03 0.17 -0.04 3.06 3.16 1a5sB1 TYR 133 HB3 -0.01 -0.10 0.06 -0.04 2.98 2.90 1a5sB1 TYR 133 HD2 -0.02 0.02 -0.07 -0.04 7.15 7.05 1a5sB1 TYR 133 HE2 -0.00 0.02 -0.09 -0.04 6.85 6.73 1a5sB1 MET 134 H 0.07 0.75 0.29 -0.55 8.47 9.02 1a5sB1 MET 134 HA 0.03 0.13 0.86 -0.75 4.52 4.79 1a5sB1 MET 134 HB2 -0.01 0.02 -0.37 -0.04 2.15 1.75 1a5sB1 MET 134 HB3 -0.02 0.02 -0.19 -0.04 2.03 1.80 1a5sB1 MET 134 HG2 -0.02 -0.04 -0.25 -0.04 2.63 2.28 1a5sB1 MET 134 HG3 -0.00 0.12 -0.01 -0.04 2.56 2.62 1a5sB1 MET 134 HE3 -0.03 0.02 -0.47 -0.04 2.10 1.57 1a5sB1 GLY 135 H -0.00 0.16 0.04 -0.55 8.43 8.08 1a5sB1 GLY 135 HA2 -0.04 0.07 0.36 -0.51 4.01 3.89 1a5sB1 GLY 135 HA3 -0.02 -0.03 -0.00 -0.51 4.01 3.45 1a5sB1 ALA 136 H -0.17 0.69 0.40 -0.55 8.40 8.77 1a5sB1 ALA 136 HA -0.17 0.01 0.31 -0.75 4.34 3.74 1a5sB1 ALA 136 HB3 -0.53 0.00 -0.15 -0.04 1.41 0.69 1a5sB1 LYS 137 H -0.04 0.30 -0.35 -0.55 8.42 7.78 1a5sB1 LYS 137 HA 0.00 0.08 0.47 -0.75 4.32 4.12 1a5sB1 LYS 137 HB2 -0.01 0.46 0.30 -0.04 1.87 2.57 1a5sB1 LYS 137 HB3 -0.00 -0.08 -0.00 -0.04 1.79 1.66 1a5sB1 LYS 137 HG2 0.01 -0.03 0.06 -0.04 1.46 1.47 1a5sB1 LYS 137 HG3 0.01 0.04 0.08 -0.04 1.46 1.55 1a5sB1 LYS 137 HD2 0.01 -0.09 0.02 -0.04 1.69 1.59 1a5sB1 LYS 137 HD3 0.01 -0.04 0.02 -0.04 1.68 1.64 1a5sB1 LYS 137 HE2 0.01 -0.06 0.02 -0.04 2.99 2.93 1a5sB1 LYS 137 HE3 0.01 0.17 0.07 -0.04 2.99 3.20 1a5sB1 ASP 138 H -0.02 0.18 0.02 -0.55 8.40 8.03 1a5sB1 ASP 138 HA -0.02 0.02 0.42 -0.75 4.63 4.30 1a5sB1 ASP 138 HB2 -0.02 0.01 0.15 -0.04 2.71 2.81 1a5sB1 ASP 138 HB3 -0.02 0.15 0.02 -0.04 2.70 2.81 1a5sB1 VAL 139 H -0.04 0.49 -0.28 -0.55 8.24 7.86 1a5sB1 VAL 139 HA -0.05 -0.00 0.20 -0.75 4.13 3.52 1a5sB1 VAL 139 HB -0.04 0.16 -0.01 -0.04 2.12 2.19 1a5sB1 VAL 139 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.70 1a5sB1 VAL 139 HG23 -0.04 -0.00 -0.26 -0.04 0.95 0.61 1a5sB1 GLU 140 H -0.02 0.37 -0.37 -0.55 8.60 8.03 1a5sB1 GLU 140 HA -0.03 0.04 0.40 -0.75 4.29 3.95 1a5sB1 GLU 140 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 1a5sB1 GLU 140 HB3 -0.00 0.17 0.11 -0.04 1.99 2.23 1a5sB1 GLU 140 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.33 1a5sB1 GLU 140 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 1a5sB1 ARG 141 H -0.03 0.31 -0.32 -0.55 8.46 7.88 1a5sB1 ARG 141 HA -0.02 0.16 0.85 -0.75 4.34 4.58 1a5sB1 ARG 141 HB2 -0.01 -0.08 0.06 -0.04 1.90 1.84 1a5sB1 ARG 141 HB3 -0.00 -0.04 0.16 -0.04 1.80 1.88 1a5sB1 ARG 141 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.60 1a5sB1 ARG 141 HG3 -0.01 0.36 0.24 -0.04 1.67 2.22 1a5sB1 ARG 141 HD2 0.00 -0.04 -0.19 -0.04 3.22 2.95 1a5sB1 ARG 141 HD3 -0.01 -0.13 -0.07 -0.04 3.22 2.97 1a5sB1 GLN 142 H -0.06 0.41 -0.32 -0.55 8.47 7.95 1a5sB1 GLN 142 HA -0.05 0.14 0.92 -0.75 4.36 4.62 1a5sB1 GLN 142 HB2 -0.04 0.17 -0.03 -0.04 2.15 2.20 1a5sB1 GLN 142 HB3 -0.06 -0.13 0.15 -0.04 2.02 1.93 1a5sB1 GLN 142 HG2 -0.02 0.66 0.23 -0.04 2.40 3.22 1a5sB1 GLN 142 HG3 -0.02 -0.17 0.18 -0.04 2.39 2.34 1a5sB1 GLN 142 HE21 0.01 -0.06 0.11 -0.04 6.97 6.99 1a5sB1 GLN 142 HE22 0.02 -0.04 0.14 -0.04 7.69 7.77 1a5sB1 SER 143 H -0.15 0.23 -0.15 -0.55 8.46 7.84 1a5sB1 SER 143 HA -0.47 0.09 0.39 -0.75 4.49 3.74 1a5sB1 SER 143 HB2 -0.20 0.04 0.11 -0.04 3.95 3.86 1a5sB1 SER 143 HB3 -0.57 -0.00 -0.05 -0.04 3.93 3.27 1a5sB1 PRO 144 HA -0.03 0.09 0.43 -0.51 4.44 4.42 1a5sB1 PRO 144 HB2 0.01 -0.07 0.09 -0.04 2.28 2.27 1a5sB1 PRO 144 HB3 0.08 0.07 0.06 -0.04 2.02 2.20 1a5sB1 PRO 144 HG2 0.07 0.07 0.08 -0.04 2.03 2.21 1a5sB1 PRO 144 HG3 0.02 0.09 0.07 -0.04 2.03 2.16 1a5sB1 PRO 144 HD2 -0.10 0.02 -0.18 -0.04 3.68 3.38 1a5sB1 PRO 144 HD3 -0.15 0.14 0.07 -0.04 3.65 3.67 1a5sB1 ASN 145 H -0.07 0.18 -0.11 -0.55 8.53 7.98 1a5sB1 ASN 145 HA -0.02 0.03 0.35 -0.75 4.76 4.38 1a5sB1 ASN 145 HB2 -0.05 0.18 0.15 -0.04 2.88 3.11 1a5sB1 ASN 145 HB3 -0.03 -0.08 -0.01 -0.04 2.79 2.63 1a5sB1 ASN 145 HD21 0.00 -0.13 -0.04 -0.04 7.03 6.82 1a5sB1 ASN 145 HD22 -0.01 0.43 0.14 -0.04 7.74 8.25 1a5sB1 VAL 146 H -0.20 0.45 -0.37 -0.55 8.24 7.57 1a5sB1 VAL 146 HA -0.06 -0.04 0.37 -0.75 4.13 3.65 1a5sB1 VAL 146 HB -0.40 0.14 0.18 -0.04 2.12 2.00 1a5sB1 VAL 146 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.79 1a5sB1 VAL 146 HG23 -0.15 0.20 -0.08 -0.04 0.95 0.88 1a5sB1 PHE 147 H -0.38 0.72 0.10 -0.55 8.34 8.24 1a5sB1 PHE 147 HA -0.00 0.01 0.42 -0.75 4.62 4.30 1a5sB1 PHE 147 HB2 0.01 0.08 0.17 -0.04 3.15 3.37 1a5sB1 PHE 147 HB3 0.00 -0.01 0.03 -0.04 3.06 3.04 1a5sB1 PHE 147 HD2 0.00 -0.03 -0.01 -0.04 7.28 7.20 1a5sB1 PHE 147 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 1a5sB1 PHE 147 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 1a5sB1 ARG 148 H 0.11 0.54 -0.15 -0.55 8.46 8.41 1a5sB1 ARG 148 HA 0.07 0.03 0.34 -0.75 4.34 4.03 1a5sB1 ARG 148 HB2 0.04 0.09 0.11 -0.04 1.90 2.10 1a5sB1 ARG 148 HB3 0.01 0.07 0.06 -0.04 1.80 1.90 1a5sB1 ARG 148 HG2 0.01 0.01 -0.06 -0.04 1.67 1.59 1a5sB1 ARG 148 HG3 0.04 0.02 0.02 -0.04 1.67 1.71 1a5sB1 ARG 148 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.12 1a5sB1 ARG 148 HD3 0.02 0.01 -0.03 -0.04 3.22 3.19 1a5sB1 MET 149 H 0.02 0.46 -0.27 -0.55 8.47 8.14 1a5sB1 MET 149 HA -0.00 -0.00 0.32 -0.75 4.52 4.08 1a5sB1 MET 149 HB2 -0.01 0.16 0.16 -0.04 2.15 2.43 1a5sB1 MET 149 HB3 -0.01 -0.02 -0.18 -0.04 2.03 1.78 1a5sB1 MET 149 HG2 -0.03 0.03 -0.38 -0.04 2.63 2.21 1a5sB1 MET 149 HG3 -0.03 0.07 -0.08 -0.04 2.56 2.48 1a5sB1 MET 149 HE3 -0.04 0.01 -0.25 -0.04 2.10 1.78 1a5sB1 ARG 150 H 0.06 0.57 -0.01 -0.55 8.46 8.53 1a5sB1 ARG 150 HA 0.02 0.26 0.54 -0.75 4.34 4.40 1a5sB1 ARG 150 HB2 0.08 0.01 0.13 -0.04 1.90 2.08 1a5sB1 ARG 150 HB3 0.04 -0.02 0.09 -0.04 1.80 1.87 1a5sB1 ARG 150 HG2 0.04 -0.08 0.07 -0.04 1.67 1.67 1a5sB1 ARG 150 HG3 0.12 0.25 0.02 -0.04 1.67 2.02 1a5sB1 ARG 150 HD2 0.15 -0.07 -0.07 -0.04 3.22 3.19 1a5sB1 ARG 150 HD3 0.09 0.00 0.01 -0.04 3.22 3.28 1a5sB1 LEU 151 H 0.07 0.96 0.06 -0.55 8.37 8.92 1a5sB1 LEU 151 HA 0.03 -0.05 0.36 -0.75 4.35 3.94 1a5sB1 LEU 151 HB2 0.07 0.25 0.12 -0.04 1.64 2.04 1a5sB1 LEU 151 HB3 0.04 0.06 -0.01 -0.04 1.64 1.70 1a5sB1 LEU 151 HG 0.02 0.00 0.01 -0.04 1.64 1.63 1a5sB1 LEU 151 HD13 0.00 -0.02 0.02 -0.04 0.93 0.90 1a5sB1 LEU 151 HD23 0.05 -0.03 -0.07 -0.04 0.89 0.79 1a5sB1 MET 152 H 0.03 0.34 -0.61 -0.55 8.47 7.68 1a5sB1 MET 152 HA 0.03 0.07 0.56 -0.75 4.52 4.43 1a5sB1 MET 152 HB2 0.02 0.14 0.09 -0.04 2.15 2.36 1a5sB1 MET 152 HB3 0.02 -0.05 -0.02 -0.04 2.03 1.94 1a5sB1 MET 152 HG2 0.05 0.02 0.00 -0.04 2.63 2.65 1a5sB1 MET 152 HG3 0.04 -0.01 -0.03 -0.04 2.56 2.53 1a5sB1 MET 152 HE3 0.01 0.02 -0.10 -0.04 2.10 1.99 1a5sB1 GLY 153 H 0.02 0.94 -0.32 -0.55 8.43 8.52 1a5sB1 GLY 153 HA2 0.01 -0.03 0.32 -0.51 4.01 3.80 1a5sB1 GLY 153 HA3 0.01 0.04 0.51 -0.51 4.01 4.06 1a5sB1 ALA 154 H 0.00 0.45 0.04 -0.55 8.40 8.35 1a5sB1 ALA 154 HA -0.01 0.23 0.91 -0.75 4.34 4.71 1a5sB1 ALA 154 HB3 -0.02 -0.04 -0.13 -0.04 1.41 1.18 1a5sB1 GLU 155 H -0.04 0.68 0.39 -0.55 8.60 9.08 1a5sB1 GLU 155 HA -0.02 0.11 0.71 -0.75 4.29 4.33 1a5sB1 GLU 155 HB2 -0.07 -0.09 0.01 -0.04 2.09 1.91 1a5sB1 GLU 155 HB3 -0.03 0.03 0.06 -0.04 1.99 2.01 1a5sB1 GLU 155 HG2 -0.02 0.11 0.12 -0.04 2.34 2.50 1a5sB1 GLU 155 HG3 -0.05 0.01 0.20 -0.04 2.34 2.45 1a5sB1 VAL 156 H -0.03 0.24 0.11 -0.55 8.24 8.02 1a5sB1 VAL 156 HA -0.08 0.10 0.83 -0.75 4.13 4.22 1a5sB1 VAL 156 HB -0.01 0.03 0.12 -0.04 2.12 2.21 1a5sB1 VAL 156 HG13 -0.03 -0.03 -0.28 -0.04 0.97 0.59 1a5sB1 VAL 156 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.72 1a5sB1 ILE 157 H -0.18 0.96 0.33 -0.55 8.25 8.81 1a5sB1 ILE 157 HA -0.03 0.22 0.89 -0.75 4.18 4.51 1a5sB1 ILE 157 HB -0.35 -0.08 0.09 -0.04 1.89 1.50 1a5sB1 ILE 157 HG12 -0.08 0.02 -0.10 -0.04 1.49 1.29 1a5sB1 ILE 157 HG13 -0.14 -0.05 -0.42 -0.04 1.21 0.56 1a5sB1 ILE 157 HG23 0.11 0.01 -0.11 -0.04 0.93 0.89 1a5sB1 ILE 157 HD13 -0.48 0.00 -0.14 -0.04 0.88 0.22 1a5sB1 PRO 158 HA -0.04 0.33 0.69 -0.51 4.44 4.90 1a5sB1 PRO 158 HB2 -0.21 -0.03 -0.02 -0.04 2.28 1.98 1a5sB1 PRO 158 HB3 -0.08 -0.01 0.01 -0.04 2.02 1.90 1a5sB1 PRO 158 HG2 0.06 0.04 0.07 -0.04 2.03 2.17 1a5sB1 PRO 158 HG3 0.01 0.07 0.01 -0.04 2.03 2.08 1a5sB1 PRO 158 HD2 0.05 0.07 0.24 -0.04 3.68 4.00 1a5sB1 PRO 158 HD3 0.01 0.40 0.35 -0.04 3.65 4.37 1a5sB1 VAL 159 H -0.09 0.50 0.39 -0.55 8.24 8.48 1a5sB1 VAL 159 HA -0.02 0.26 1.06 -0.75 4.13 4.67 1a5sB1 VAL 159 HB 0.00 0.02 0.03 -0.04 2.12 2.13 1a5sB1 VAL 159 HG13 0.09 0.06 -0.14 -0.04 0.97 0.93 1a5sB1 VAL 159 HG23 -0.02 -0.04 -0.22 -0.04 0.95 0.62 1a5sB1 HIS 160 H 0.09 0.23 0.18 -0.55 8.41 8.37 1a5sB1 HIS 160 HA 0.02 0.14 0.82 -0.75 4.63 4.84 1a5sB1 HIS 160 HB2 0.02 0.03 0.03 -0.04 3.26 3.30 1a5sB1 HIS 160 HB3 0.01 0.06 0.09 -0.04 3.20 3.32 1a5sB1 HIS 160 HD2 0.03 0.06 0.01 -0.04 6.97 7.02 1a5sB1 HIS 160 HE1 0.01 0.04 -0.05 -0.04 7.75 7.71 1a5sB1 SER 161 H 0.06 -0.04 0.00 -0.55 8.46 7.94 1a5sB1 SER 161 HA 0.05 0.16 0.49 -0.75 4.49 4.43 1a5sB1 SER 161 HB2 0.02 0.04 0.08 -0.04 3.95 4.05 1a5sB1 SER 161 HB3 0.04 0.06 0.11 -0.04 3.93 4.10 1a5sB1 GLY 162 H 0.02 0.18 0.17 -0.55 8.43 8.25 1a5sB1 GLY 162 HA2 -0.00 0.10 0.35 -0.51 4.01 3.95 1a5sB1 GLY 162 HA3 -0.00 -0.08 0.46 -0.51 4.01 3.87 1a5sB1 SER 163 H -0.01 0.02 0.19 -0.55 8.46 8.11 1a5sB1 SER 163 HA -0.00 0.27 0.71 -0.75 4.49 4.72 1a5sB1 SER 163 HB2 -0.01 0.05 0.09 -0.04 3.95 4.04 1a5sB1 SER 163 HB3 -0.02 0.08 0.05 -0.04 3.93 4.00 1a5sB1 ALA 164 H -0.00 0.30 -0.16 -0.55 8.40 8.00 1a5sB1 ALA 164 HA -0.02 0.11 0.29 -0.75 4.34 3.97 1a5sB1 ALA 164 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1a5sB1 THR 165 H -0.01 -0.02 -0.03 -0.55 8.28 7.67 1a5sB1 THR 165 HA -0.01 0.21 0.84 -0.75 4.39 4.68 1a5sB1 THR 165 HB -0.01 -0.10 0.22 -0.04 4.32 4.39 1a5sB1 THR 165 HG23 -0.00 0.12 -0.23 -0.04 1.22 1.07 1a5sB1 LEU 166 H -0.00 0.28 0.18 -0.55 8.37 8.28 1a5sB1 LEU 166 HA 0.01 0.09 0.34 -0.75 4.35 4.03 1a5sB1 LEU 166 HB2 0.02 0.07 0.15 -0.04 1.64 1.84 1a5sB1 LEU 166 HB3 0.05 0.09 0.07 -0.04 1.64 1.80 1a5sB1 LEU 166 HG 0.02 -0.12 -0.06 -0.04 1.64 1.44 1a5sB1 LEU 166 HD13 0.14 0.02 -0.13 -0.04 0.93 0.91 1a5sB1 LEU 166 HD23 -0.00 0.01 -0.19 -0.04 0.89 0.67 1a5sB1 LYS 167 H -0.01 0.21 -0.04 -0.55 8.42 8.03 1a5sB1 LYS 167 HA -0.01 0.07 0.38 -0.75 4.32 4.01 1a5sB1 LYS 167 HB2 0.08 0.09 0.06 -0.04 1.87 2.06 1a5sB1 LYS 167 HB3 -0.04 0.08 0.13 -0.04 1.79 1.92 1a5sB1 LYS 167 HG2 -0.03 -0.19 -0.04 -0.04 1.46 1.16 1a5sB1 LYS 167 HG3 -0.02 0.02 -0.23 -0.04 1.46 1.20 1a5sB1 LYS 167 HD2 -0.17 0.07 -0.12 -0.04 1.69 1.42 1a5sB1 LYS 167 HD3 -0.09 0.07 -0.18 -0.04 1.68 1.43 1a5sB1 LYS 167 HE2 -0.13 0.33 -0.17 -0.04 2.99 2.98 1a5sB1 LYS 167 HE3 -0.07 -0.05 -0.10 -0.04 2.99 2.73 1a5sB1 ASP 168 H -0.00 0.07 -0.34 -0.55 8.40 7.58 1a5sB1 ASP 168 HA 0.02 0.12 0.47 -0.75 4.63 4.49 1a5sB1 ASP 168 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 1a5sB1 ASP 168 HB3 -0.00 0.16 0.04 -0.04 2.70 2.85 1a5sB1 ALA 169 H 0.00 0.43 -0.22 -0.55 8.40 8.06 1a5sB1 ALA 169 HA 0.01 0.08 0.45 -0.75 4.34 4.13 1a5sB1 ALA 169 HB3 0.05 0.02 -0.08 -0.04 1.41 1.36 1a5sB1 CYS 170 H -0.03 0.49 -0.03 -0.55 8.50 8.39 1a5sB1 CYS 170 HA 0.04 0.02 0.36 -0.75 4.58 4.25 1a5sB1 CYS 170 HB2 -0.20 0.17 0.14 -0.04 2.97 3.04 1a5sB1 CYS 170 HB3 -0.58 0.02 0.00 -0.04 2.97 2.37 1a5sB1 ASN 171 H 0.01 0.31 -0.33 -0.55 8.53 7.98 1a5sB1 ASN 171 HA 0.08 0.06 0.45 -0.75 4.76 4.60 1a5sB1 ASN 171 HB2 0.02 0.09 0.11 -0.04 2.88 3.06 1a5sB1 ASN 171 HB3 0.04 0.01 -0.01 -0.04 2.79 2.79 1a5sB1 ASN 171 HD21 0.19 -0.02 -0.03 -0.04 7.03 7.14 1a5sB1 ASN 171 HD22 0.07 -0.06 -0.01 -0.04 7.74 7.71 1a5sB1 GLU 172 H -0.11 0.34 -0.21 -0.55 8.60 8.06 1a5sB1 GLU 172 HA -0.21 0.04 0.42 -0.75 4.29 3.80 1a5sB1 GLU 172 HB2 -0.32 0.06 0.16 -0.04 2.09 1.96 1a5sB1 GLU 172 HB3 -0.96 0.03 -0.04 -0.04 1.99 0.98 1a5sB1 GLU 172 HG2 -0.09 0.03 0.08 -0.04 2.34 2.32 1a5sB1 GLU 172 HG3 -0.08 -0.02 0.02 -0.04 2.34 2.23 1a5sB1 ALA 173 H -0.26 0.40 -0.36 -0.55 8.40 7.62 1a5sB1 ALA 173 HA -0.34 0.06 0.34 -0.75 4.34 3.66 1a5sB1 ALA 173 HB3 -0.38 0.04 -0.05 -0.04 1.41 0.98 1a5sB1 LEU 174 H -0.12 0.38 -0.21 -0.55 8.37 7.86 1a5sB1 LEU 174 HA 0.05 0.05 0.41 -0.75 4.35 4.11 1a5sB1 LEU 174 HB2 0.05 0.08 0.17 -0.04 1.64 1.90 1a5sB1 LEU 174 HB3 0.08 -0.01 0.00 -0.04 1.64 1.67 1a5sB1 LEU 174 HG 0.13 0.06 0.04 -0.04 1.64 1.82 1a5sB1 LEU 174 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.94 1a5sB1 LEU 174 HD23 0.20 0.01 -0.03 -0.04 0.89 1.02 1a5sB1 ARG 175 H -0.06 0.55 -0.11 -0.55 8.46 8.29 1a5sB1 ARG 175 HA 0.01 0.02 0.40 -0.75 4.34 4.02 1a5sB1 ARG 175 HB2 -0.09 0.06 0.19 -0.04 1.90 2.02 1a5sB1 ARG 175 HB3 -0.02 -0.00 0.01 -0.04 1.80 1.75 1a5sB1 ARG 175 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 1a5sB1 ARG 175 HG3 -0.02 0.29 0.07 -0.04 1.67 1.97 1a5sB1 ARG 175 HD2 -0.05 -0.06 -0.07 -0.04 3.22 3.00 1a5sB1 ARG 175 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.17 1a5sB1 ASP 176 H -0.10 0.68 -0.12 -0.55 8.40 8.31 1a5sB1 ASP 176 HA 0.07 0.01 0.35 -0.75 4.63 4.31 1a5sB1 ASP 176 HB2 -0.01 0.02 0.09 -0.04 2.71 2.77 1a5sB1 ASP 176 HB3 0.04 0.07 0.13 -0.04 2.70 2.90 1a5sB1 TRP 177 H 0.17 0.69 -0.16 -0.55 7.97 8.13 1a5sB1 TRP 177 HA 0.06 -0.03 0.26 -0.75 4.62 4.16 1a5sB1 TRP 177 HB2 -0.16 0.12 0.07 -0.04 3.23 3.21 1a5sB1 TRP 177 HB3 -0.04 0.05 0.03 -0.04 3.23 3.22 1a5sB1 TRP 177 HD1 0.12 -0.04 -0.28 -0.04 7.22 6.98 1a5sB1 TRP 177 HE1 0.20 0.44 0.05 -0.04 10.20 10.85 1a5sB1 TRP 177 HE3 0.09 -0.02 -0.05 -0.04 7.59 7.57 1a5sB1 TRP 177 HZ2 0.21 0.12 0.04 -0.04 7.44 7.78 1a5sB1 TRP 177 HZ3 0.22 -0.00 -0.03 -0.04 7.13 7.28 1a5sB1 TRP 177 HH2 0.14 0.04 -0.08 -0.04 7.19 7.26 1a5sB1 SER 178 H 0.13 0.54 -0.45 -0.55 8.46 8.13 1a5sB1 SER 178 HA -0.07 -0.05 0.34 -0.75 4.49 3.96 1a5sB1 SER 178 HB2 0.04 0.39 0.28 -0.04 3.95 4.62 1a5sB1 SER 178 HB3 0.02 -0.09 -0.01 -0.04 3.93 3.82 1a5sB1 GLY 179 H 0.09 0.39 -0.21 -0.55 8.43 8.15 1a5sB1 GLY 179 HA2 0.08 0.13 0.78 -0.51 4.01 4.49 1a5sB1 GLY 179 HA3 0.05 -0.02 0.31 -0.51 4.01 3.84 1a5sB1 SER 180 H 0.12 0.30 -0.09 -0.55 8.46 8.25 1a5sB1 SER 180 HA -0.07 0.24 1.13 -0.75 4.49 5.04 1a5sB1 SER 180 HB2 0.11 -0.12 0.11 -0.04 3.95 4.00 1a5sB1 SER 180 HB3 0.08 0.02 -0.06 -0.04 3.93 3.93 1a5sB1 TYR 181 H 0.07 0.56 0.00 -0.55 8.29 8.37 1a5sB1 TYR 181 HA 0.12 0.10 0.33 -0.75 4.56 4.36 1a5sB1 TYR 181 HB2 -0.48 -0.04 0.11 -0.04 3.06 2.62 1a5sB1 TYR 181 HB3 -1.14 0.04 0.13 -0.04 2.98 1.97 1a5sB1 TYR 181 HD2 -0.20 0.12 -0.14 -0.04 7.15 6.89 1a5sB1 TYR 181 HE2 -0.09 0.05 0.00 -0.04 6.85 6.76 1a5sB1 GLU 182 H -0.55 -0.12 -1.23 -0.55 8.60 6.15 1a5sB1 GLU 182 HA -0.25 0.03 0.34 -0.75 4.29 3.66 1a5sB1 GLU 182 HB2 -0.19 -0.06 0.11 -0.04 2.09 1.91 1a5sB1 GLU 182 HB3 -0.14 0.01 -0.01 -0.04 1.99 1.81 1a5sB1 GLU 182 HG2 -0.77 -0.01 -0.06 -0.04 2.34 1.45 1a5sB1 GLU 182 HG3 -0.25 0.00 0.03 -0.04 2.34 2.08 1a5sB1 THR 183 H 0.00 0.15 0.12 -0.55 8.28 8.01 1a5sB1 THR 183 HA 0.06 0.30 0.96 -0.75 4.39 4.96 1a5sB1 THR 183 HB 0.04 -0.08 0.10 -0.04 4.32 4.35 1a5sB1 THR 183 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 1a5sB1 ALA 184 H 0.15 0.41 0.09 -0.55 8.40 8.51 1a5sB1 ALA 184 HA 0.17 0.13 0.74 -0.75 4.34 4.63 1a5sB1 ALA 184 HB3 0.21 -0.03 -0.17 -0.04 1.41 1.38 1a5sB1 HIS 185 H 0.21 0.46 0.17 -0.55 8.41 8.70 1a5sB1 HIS 185 HA 0.35 0.20 0.90 -0.75 4.63 5.33 1a5sB1 HIS 185 HB2 0.16 0.10 -0.05 -0.04 3.26 3.43 1a5sB1 HIS 185 HB3 0.08 0.07 0.10 -0.04 3.20 3.41 1a5sB1 HIS 185 HD2 0.03 -0.03 -0.27 -0.04 6.97 6.65 1a5sB1 HIS 185 HE1 0.02 -0.06 -0.01 -0.04 7.75 7.65 1a5sB1 TYR 186 H -1.19 0.21 0.08 -0.55 8.29 6.85 1a5sB1 TYR 186 HA -0.63 0.11 0.74 -0.75 4.56 4.03 1a5sB1 TYR 186 HB2 -2.08 0.02 -0.01 -0.04 3.06 0.95 1a5sB1 TYR 186 HB3 -2.00 0.02 0.14 -0.04 2.98 1.11 1a5sB1 TYR 186 HD2 -0.43 0.16 -0.14 -0.04 7.15 6.69 1a5sB1 TYR 186 HE2 -0.12 -0.06 -0.17 -0.04 6.85 6.45 1a5sB1 MET 187 H -0.09 1.02 0.33 -0.55 8.47 9.18 1a5sB1 MET 187 HA -0.17 0.13 0.69 -0.75 4.52 4.41 1a5sB1 MET 187 HB2 0.05 0.06 0.00 -0.04 2.15 2.23 1a5sB1 MET 187 HB3 0.04 -0.05 0.18 -0.04 2.03 2.16 1a5sB1 MET 187 HG2 0.18 -0.07 -0.12 -0.04 2.63 2.57 1a5sB1 MET 187 HG3 0.14 0.02 -0.05 -0.04 2.56 2.62 1a5sB1 MET 187 HE3 0.12 0.03 -0.11 -0.04 2.10 2.10 1a5sB1 LEU 188 H -0.86 0.33 -0.02 -0.55 8.37 7.27 1a5sB1 LEU 188 HA -0.79 -0.09 0.37 -0.75 4.35 3.09 1a5sB1 LEU 188 HB2 -1.83 0.13 0.09 -0.04 1.64 -0.01 1a5sB1 LEU 188 HB3 -0.67 0.06 -0.02 -0.04 1.64 0.97 1a5sB1 LEU 188 HG -0.59 -0.06 0.01 -0.04 1.64 0.95 1a5sB1 LEU 188 HD13 -0.94 0.06 0.00 -0.04 0.93 0.01 1a5sB1 LEU 188 HD23 -0.11 -0.02 -0.07 -0.04 0.89 0.64 1a5sB1 GLY 189 H -0.45 0.02 0.16 -0.55 8.43 7.62 1a5sB1 GLY 189 HA2 -1.38 0.24 0.44 -0.51 4.01 2.80 1a5sB1 GLY 189 HA3 -1.02 -0.09 0.36 -0.51 4.01 2.75 1a5sB1 THR 190 H -0.33 0.21 -0.14 -0.55 8.28 7.48 1a5sB1 THR 190 HA -0.15 0.16 0.77 -0.75 4.39 4.41 1a5sB1 THR 190 HB -0.30 0.01 -0.23 -0.04 4.32 3.76 1a5sB1 THR 190 HG23 -0.63 0.02 -0.20 -0.04 1.22 0.37 1a5sB1 ALA 191 H -0.07 -0.11 -0.14 -0.55 8.40 7.53 1a5sB1 ALA 191 HA -0.05 0.27 0.45 -0.75 4.34 4.27 1a5sB1 ALA 191 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.32 1a5sB1 ALA 192 H -0.08 0.38 -0.64 -0.55 8.40 7.52 1a5sB1 ALA 192 HA 0.08 0.19 0.68 -0.75 4.34 4.54 1a5sB1 ALA 192 HB3 0.14 -0.03 -0.18 -0.04 1.41 1.30 1a5sB1 GLY 193 H 0.20 0.08 0.04 -0.55 8.43 8.22 1a5sB1 GLY 193 HA2 -0.51 0.38 0.40 -0.51 4.01 3.77 1a5sB1 GLY 193 HA3 -0.46 0.03 0.57 -0.51 4.01 3.64 1a5sB1 PRO 194 HA 0.02 0.36 0.61 -0.51 4.44 4.92 1a5sB1 PRO 194 HB2 0.06 0.15 0.07 -0.04 2.28 2.51 1a5sB1 PRO 194 HB3 0.01 -0.06 0.14 -0.04 2.02 2.06 1a5sB1 PRO 194 HG2 0.25 0.02 0.04 -0.04 2.03 2.30 1a5sB1 PRO 194 HG3 0.07 -0.03 0.01 -0.04 2.03 2.04 1a5sB1 PRO 194 HD2 -0.36 -0.00 0.20 -0.04 3.68 3.47 1a5sB1 PRO 194 HD3 -0.40 0.16 0.10 -0.04 3.65 3.47 1a5sB1 HIS 195 H 0.07 0.46 0.28 -0.55 8.41 8.67 1a5sB1 HIS 195 HA -0.06 -0.10 0.44 -0.75 4.63 4.15 1a5sB1 HIS 195 HB2 -0.13 0.10 0.19 -0.04 3.26 3.39 1a5sB1 HIS 195 HB3 -0.12 -0.01 0.04 -0.04 3.20 3.07 1a5sB1 HIS 195 HD2 -0.10 0.00 -0.19 -0.04 6.97 6.64 1a5sB1 HIS 195 HE1 -0.09 -0.02 -0.22 -0.04 7.75 7.38 1a5sB1 PRO 196 HA -0.77 0.02 0.32 -0.51 4.44 3.50 1a5sB1 PRO 196 HB2 -0.62 -0.03 0.10 -0.04 2.28 1.69 1a5sB1 PRO 196 HB3 -1.06 0.06 0.06 -0.04 2.02 1.04 1a5sB1 PRO 196 HG2 -0.50 0.03 -0.09 -0.04 2.03 1.42 1a5sB1 PRO 196 HG3 -0.36 0.03 0.03 -0.04 2.03 1.69 1a5sB1 PRO 196 HD2 -0.46 0.07 0.18 -0.04 3.68 3.43 1a5sB1 PRO 196 HD3 -0.29 0.21 0.34 -0.04 3.65 3.86 1a5sB1 TYR 197 H -0.23 0.57 0.07 -0.55 8.29 8.15 1a5sB1 TYR 197 HA -0.24 -0.02 0.39 -0.75 4.56 3.93 1a5sB1 TYR 197 HB2 -0.16 0.32 0.05 -0.04 3.06 3.23 1a5sB1 TYR 197 HB3 -0.19 -0.03 -0.00 -0.04 2.98 2.72 1a5sB1 TYR 197 HD2 -0.18 0.11 0.03 -0.04 7.15 7.07 1a5sB1 TYR 197 HE2 -0.13 0.04 0.06 -0.04 6.85 6.77 1a5sB1 PRO 198 HA -0.00 -0.10 0.25 -0.51 4.44 4.08 1a5sB1 PRO 198 HB2 0.29 0.04 -0.15 -0.04 2.28 2.42 1a5sB1 PRO 198 HB3 0.04 -0.00 -0.06 -0.04 2.02 1.96 1a5sB1 PRO 198 HG2 0.17 0.10 -0.16 -0.04 2.03 2.09 1a5sB1 PRO 198 HG3 0.08 -0.03 -0.38 -0.04 2.03 1.66 1a5sB1 PRO 198 HD2 0.07 -0.06 -0.28 -0.04 3.68 3.36 1a5sB1 PRO 198 HD3 0.10 0.36 -0.35 -0.04 3.65 3.72 1a5sB1 THR 199 H -0.03 0.20 -0.55 -0.55 8.28 7.35 1a5sB1 THR 199 HA 0.06 0.08 0.52 -0.75 4.39 4.29 1a5sB1 THR 199 HB -0.15 0.08 0.07 -0.04 4.32 4.27 1a5sB1 THR 199 HG23 -0.04 0.01 -0.17 -0.04 1.22 0.98 1a5sB1 ILE 200 H -0.43 0.74 0.10 -0.55 8.25 8.10 1a5sB1 ILE 200 HA -1.31 0.07 0.40 -0.75 4.18 2.58 1a5sB1 ILE 200 HB -0.46 -0.01 0.11 -0.04 1.89 1.49 1a5sB1 ILE 200 HG12 -1.97 -0.00 -0.02 -0.04 1.49 -0.54 1a5sB1 ILE 200 HG13 -0.93 0.09 -0.02 -0.04 1.21 0.31 1a5sB1 ILE 200 HG23 -0.66 -0.00 -0.20 -0.04 0.93 0.03 1a5sB1 ILE 200 HD13 -0.48 0.00 -0.14 -0.04 0.88 0.22 1a5sB1 VAL 201 H -0.18 0.75 -0.02 -0.55 8.24 8.24 1a5sB1 VAL 201 HA 0.00 0.04 0.27 -0.75 4.13 3.69 1a5sB1 VAL 201 HB -0.04 0.09 -0.08 -0.04 2.12 2.05 1a5sB1 VAL 201 HG13 0.01 -0.07 -0.40 -0.04 0.97 0.46 1a5sB1 VAL 201 HG23 -0.02 0.05 -0.15 -0.04 0.95 0.78 1a5sB1 ARG 202 H -0.06 0.35 -0.47 -0.55 8.46 7.72 1a5sB1 ARG 202 HA 0.04 -0.04 0.33 -0.75 4.34 3.91 1a5sB1 ARG 202 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.89 1a5sB1 ARG 202 HB3 0.00 0.16 0.11 -0.04 1.80 2.04 1a5sB1 ARG 202 HG2 0.07 0.01 -0.39 -0.04 1.67 1.32 1a5sB1 ARG 202 HG3 0.03 -0.05 -0.11 -0.04 1.67 1.50 1a5sB1 ARG 202 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.18 1a5sB1 ARG 202 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.14 1a5sB1 GLU 203 H -0.05 0.54 -0.21 -0.55 8.60 8.33 1a5sB1 GLU 203 HA 0.16 0.02 0.44 -0.75 4.29 4.15 1a5sB1 GLU 203 HB2 -0.03 0.13 0.18 -0.04 2.09 2.33 1a5sB1 GLU 203 HB3 0.30 -0.02 0.01 -0.04 1.99 2.23 1a5sB1 GLU 203 HG2 0.12 0.15 0.07 -0.04 2.34 2.63 1a5sB1 GLU 203 HG3 0.41 -0.01 -0.01 -0.04 2.34 2.70 1a5sB1 PHE 204 H 0.11 0.49 -0.27 -0.55 8.34 8.12 1a5sB1 PHE 204 HA 0.38 0.14 0.56 -0.75 4.62 4.94 1a5sB1 PHE 204 HB2 0.11 0.03 0.05 -0.04 3.15 3.29 1a5sB1 PHE 204 HB3 0.24 -0.10 0.11 -0.04 3.06 3.27 1a5sB1 PHE 204 HD2 0.16 0.01 -0.20 -0.04 7.28 7.22 1a5sB1 PHE 204 HE2 0.12 0.04 -0.25 -0.04 7.38 7.24 1a5sB1 PHE 204 HZ 0.10 0.04 -0.10 -0.04 7.32 7.33 1a5sB1 GLN 205 H 0.22 0.37 -0.56 -0.55 8.47 7.95 1a5sB1 GLN 205 HA 0.18 0.12 0.88 -0.75 4.36 4.78 1a5sB1 GLN 205 HB2 0.12 0.17 0.09 -0.04 2.15 2.49 1a5sB1 GLN 205 HB3 0.13 -0.15 0.14 -0.04 2.02 2.10 1a5sB1 GLN 205 HG2 0.19 0.08 -0.29 -0.04 2.40 2.33 1a5sB1 GLN 205 HG3 0.14 -0.16 -0.13 -0.04 2.39 2.21 1a5sB1 GLN 205 HE21 0.05 0.35 -0.23 -0.04 6.97 7.10 1a5sB1 GLN 205 HE22 0.09 -0.03 -0.11 -0.04 7.69 7.60 1a5sB1 ARG 206 H 0.18 0.30 -0.08 -0.55 8.46 8.31 1a5sB1 ARG 206 HA 0.10 0.22 0.60 -0.75 4.34 4.50 1a5sB1 ARG 206 HB2 0.09 -0.09 0.15 -0.04 1.90 2.01 1a5sB1 ARG 206 HB3 0.12 0.22 0.21 -0.04 1.80 2.32 1a5sB1 ARG 206 HG2 0.17 0.29 0.11 -0.04 1.67 2.19 1a5sB1 ARG 206 HG3 0.10 -0.06 -0.37 -0.04 1.67 1.31 1a5sB1 ARG 206 HD2 0.10 0.05 -0.03 -0.04 3.22 3.30 1a5sB1 ARG 206 HD3 0.06 -0.07 -0.05 -0.04 3.22 3.11 1a5sB1 MET 207 H 0.10 0.16 -0.43 -0.55 8.47 7.76 1a5sB1 MET 207 HA 0.03 0.09 0.39 -0.75 4.52 4.28 1a5sB1 MET 207 HB2 -0.01 0.01 0.04 -0.04 2.15 2.15 1a5sB1 MET 207 HB3 0.00 0.08 0.02 -0.04 2.03 2.09 1a5sB1 MET 207 HG2 0.03 -0.02 -0.22 -0.04 2.63 2.37 1a5sB1 MET 207 HG3 -0.04 0.03 -0.07 -0.04 2.56 2.43 1a5sB1 MET 207 HE3 0.03 0.03 -0.08 -0.04 2.10 2.04 1a5sB1 ILE 208 H 0.07 0.38 -0.43 -0.55 8.25 7.73 1a5sB1 ILE 208 HA 0.05 0.02 0.33 -0.75 4.18 3.83 1a5sB1 ILE 208 HB 0.07 0.14 -0.16 -0.04 1.89 1.91 1a5sB1 ILE 208 HG12 0.07 -0.05 -0.01 -0.04 1.49 1.46 1a5sB1 ILE 208 HG13 0.08 0.12 0.07 -0.04 1.21 1.45 1a5sB1 ILE 208 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.77 1a5sB1 ILE 208 HD13 0.08 -0.04 0.05 -0.04 0.88 0.93 1a5sB1 GLY 209 H 0.09 0.46 -0.01 -0.55 8.43 8.43 1a5sB1 GLY 209 HA2 0.24 0.02 0.47 -0.51 4.01 4.22 1a5sB1 GLY 209 HA3 0.13 0.20 0.35 -0.51 4.01 4.18 1a5sB1 GLU 210 H 0.01 0.39 -0.22 -0.55 8.60 8.23 1a5sB1 GLU 210 HA -0.12 0.07 0.45 -0.75 4.29 3.94 1a5sB1 GLU 210 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 1a5sB1 GLU 210 HB3 -0.02 0.01 -0.04 -0.04 1.99 1.90 1a5sB1 GLU 210 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 1a5sB1 GLU 210 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.28 1a5sB1 GLU 211 H 0.01 0.54 -0.19 -0.55 8.60 8.41 1a5sB1 GLU 211 HA -0.00 0.06 0.47 -0.75 4.29 4.06 1a5sB1 GLU 211 HB2 0.03 0.09 0.18 -0.04 2.09 2.35 1a5sB1 GLU 211 HB3 0.02 0.00 -0.01 -0.04 1.99 1.96 1a5sB1 GLU 211 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.33 1a5sB1 GLU 211 HG3 0.00 0.06 0.08 -0.04 2.34 2.44 1a5sB1 THR 212 H 0.07 0.54 -0.09 -0.55 8.28 8.25 1a5sB1 THR 212 HA 0.05 -0.02 0.33 -0.75 4.39 4.00 1a5sB1 THR 212 HB 0.30 0.13 0.14 -0.04 4.32 4.85 1a5sB1 THR 212 HG23 0.12 -0.02 -0.12 -0.04 1.22 1.16 1a5sB1 LYS 213 H 0.03 0.65 -0.20 -0.55 8.42 8.35 1a5sB1 LYS 213 HA 0.24 0.00 0.35 -0.75 4.32 4.15 1a5sB1 LYS 213 HB2 -0.63 -0.00 0.05 -0.04 1.87 1.25 1a5sB1 LYS 213 HB3 -0.25 0.11 0.17 -0.04 1.79 1.78 1a5sB1 LYS 213 HG2 -0.12 0.00 -0.07 -0.04 1.46 1.22 1a5sB1 LYS 213 HG3 -0.04 -0.04 -0.43 -0.04 1.46 0.91 1a5sB1 LYS 213 HD2 -0.07 -0.02 -0.05 -0.04 1.69 1.50 1a5sB1 LYS 213 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.56 1a5sB1 LYS 213 HE2 -0.59 -0.02 -0.05 -0.04 2.99 2.30 1a5sB1 LYS 213 HE3 -0.51 -0.02 -0.05 -0.04 2.99 2.37 1a5sB1 ALA 214 H -0.02 0.48 -0.20 -0.55 8.40 8.11 1a5sB1 ALA 214 HA -0.01 0.02 0.41 -0.75 4.34 4.01 1a5sB1 ALA 214 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1a5sB1 GLN 215 H 0.00 0.79 -0.10 -0.55 8.47 8.62 1a5sB1 GLN 215 HA -0.01 0.03 0.46 -0.75 4.36 4.08 1a5sB1 GLN 215 HB2 -0.01 0.07 0.12 -0.04 2.15 2.29 1a5sB1 GLN 215 HB3 -0.03 -0.08 -0.01 -0.04 2.02 1.86 1a5sB1 GLN 215 HG2 0.00 -0.04 0.02 -0.04 2.40 2.34 1a5sB1 GLN 215 HG3 0.00 0.02 0.01 -0.04 2.39 2.37 1a5sB1 GLN 215 HE21 0.02 0.59 0.05 -0.04 6.97 7.58 1a5sB1 GLN 215 HE22 0.01 -0.05 -0.05 -0.04 7.69 7.57 1a5sB1 ILE 216 H -0.03 0.80 -0.00 -0.55 8.25 8.47 1a5sB1 ILE 216 HA -0.24 -0.00 0.46 -0.75 4.18 3.64 1a5sB1 ILE 216 HB -0.12 -0.01 0.07 -0.04 1.89 1.79 1a5sB1 ILE 216 HG12 -0.11 0.04 -0.10 -0.04 1.49 1.28 1a5sB1 ILE 216 HG13 -0.17 -0.05 -0.00 -0.04 1.21 0.94 1a5sB1 ILE 216 HG23 0.03 0.06 -0.08 -0.04 0.93 0.90 1a5sB1 ILE 216 HD13 -0.64 -0.02 -0.10 -0.04 0.88 0.09 1a5sB1 LEU 217 H -0.00 0.58 -0.18 -0.55 8.37 8.21 1a5sB1 LEU 217 HA 0.00 -0.03 0.22 -0.75 4.35 3.78 1a5sB1 LEU 217 HB2 0.00 0.28 0.15 -0.04 1.64 2.04 1a5sB1 LEU 217 HB3 0.00 -0.00 -0.10 -0.04 1.64 1.50 1a5sB1 LEU 217 HG 0.01 -0.03 -0.08 -0.04 1.64 1.50 1a5sB1 LEU 217 HD13 0.02 -0.01 -0.31 -0.04 0.93 0.59 1a5sB1 LEU 217 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1a5sB1 ASP 218 H -0.02 0.33 -0.50 -0.55 8.40 7.66 1a5sB1 ASP 218 HA -0.00 0.02 0.43 -0.75 4.63 4.32 1a5sB1 ASP 218 HB2 -0.00 0.02 0.13 -0.04 2.71 2.82 1a5sB1 ASP 218 HB3 -0.01 0.19 0.24 -0.04 2.70 3.08 1a5sB1 LYS 219 H -0.04 0.51 0.06 -0.55 8.42 8.39 1a5sB1 LYS 219 HA 0.03 0.08 0.57 -0.75 4.32 4.24 1a5sB1 LYS 219 HB2 -0.11 0.02 0.14 -0.04 1.87 1.88 1a5sB1 LYS 219 HB3 0.11 -0.05 0.03 -0.04 1.79 1.83 1a5sB1 LYS 219 HG2 0.08 -0.05 0.05 -0.04 1.46 1.50 1a5sB1 LYS 219 HG3 0.02 -0.03 -0.00 -0.04 1.46 1.41 1a5sB1 LYS 219 HD2 -0.02 0.16 0.03 -0.04 1.69 1.81 1a5sB1 LYS 219 HD3 -0.00 -0.06 -0.03 -0.04 1.68 1.55 1a5sB1 LYS 219 HE2 0.05 -0.02 0.04 -0.04 2.99 3.02 1a5sB1 LYS 219 HE3 0.04 -0.09 0.06 -0.04 2.99 2.96 1a5sB1 GLU 220 H -0.03 0.78 0.02 -0.55 8.60 8.81 1a5sB1 GLU 220 HA 0.04 0.18 0.95 -0.75 4.29 4.71 1a5sB1 GLU 220 HB2 -0.04 0.13 0.02 -0.04 2.09 2.16 1a5sB1 GLU 220 HB3 0.03 -0.04 0.05 -0.04 1.99 1.98 1a5sB1 GLU 220 HG2 0.01 -0.10 -0.33 -0.04 2.34 1.89 1a5sB1 GLU 220 HG3 0.06 -0.06 -0.10 -0.04 2.34 2.20 1a5sB1 GLY 221 H -0.00 0.32 -0.12 -0.55 8.43 8.09 1a5sB1 GLY 221 HA2 0.01 0.18 0.41 -0.51 4.01 4.10 1a5sB1 GLY 221 HA3 0.01 -0.01 0.41 -0.51 4.01 3.91 1a5sB1 ARG 222 H 0.00 0.23 -0.40 -0.55 8.46 7.74 1a5sB1 ARG 222 HA 0.02 0.04 0.51 -0.75 4.34 4.15 1a5sB1 ARG 222 HB2 0.01 0.00 0.02 -0.04 1.90 1.89 1a5sB1 ARG 222 HB3 0.01 0.08 -0.08 -0.04 1.80 1.76 1a5sB1 ARG 222 HG2 0.01 0.21 -0.25 -0.04 1.67 1.60 1a5sB1 ARG 222 HG3 0.01 -0.07 -0.27 -0.04 1.67 1.30 1a5sB1 ARG 222 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.07 1a5sB1 ARG 222 HD3 0.01 -0.06 -0.10 -0.04 3.22 3.03 1a5sB1 LEU 223 H 0.03 0.08 0.08 -0.55 8.37 8.01 1a5sB1 LEU 223 HA 0.07 0.05 0.43 -0.75 4.35 4.15 1a5sB1 LEU 223 HB2 0.05 0.01 0.03 -0.04 1.64 1.68 1a5sB1 LEU 223 HB3 0.11 0.07 0.04 -0.04 1.64 1.81 1a5sB1 LEU 223 HG 0.07 -0.07 0.02 -0.04 1.64 1.61 1a5sB1 LEU 223 HD13 0.08 -0.00 0.01 -0.04 0.93 0.98 1a5sB1 LEU 223 HD23 0.22 0.01 -0.01 -0.04 0.89 1.07 1a5sB1 PRO 224 HA -0.03 0.08 0.41 -0.51 4.44 4.39 1a5sB1 PRO 224 HB2 -0.11 0.04 0.03 -0.04 2.28 2.20 1a5sB1 PRO 224 HB3 -0.08 -0.02 -0.06 -0.04 2.02 1.82 1a5sB1 PRO 224 HG2 -0.38 0.03 -0.18 -0.04 2.03 1.45 1a5sB1 PRO 224 HG3 -0.27 -0.03 -0.08 -0.04 2.03 1.60 1a5sB1 PRO 224 HD2 -0.02 0.06 0.12 -0.04 3.68 3.80 1a5sB1 PRO 224 HD3 -0.01 0.11 0.09 -0.04 3.65 3.80 1a5sB1 ASP 225 H -0.04 0.73 0.43 -0.55 8.40 8.97 1a5sB1 ASP 225 HA -0.04 0.21 0.70 -0.75 4.63 4.74 1a5sB1 ASP 225 HB2 -0.03 -0.04 0.15 -0.04 2.71 2.75 1a5sB1 ASP 225 HB3 -0.03 0.01 0.10 -0.04 2.70 2.74 1a5sB1 ALA 226 H -0.07 0.31 0.22 -0.55 8.40 8.30 1a5sB1 ALA 226 HA -0.14 0.32 0.67 -0.75 4.34 4.44 1a5sB1 ALA 226 HB3 -0.05 -0.00 -0.14 -0.04 1.41 1.17 1a5sB1 VAL 227 H -0.17 0.73 0.28 -0.55 8.24 8.54 1a5sB1 VAL 227 HA -0.06 0.19 0.98 -0.75 4.13 4.48 1a5sB1 VAL 227 HB -0.00 -0.07 -0.01 -0.04 2.12 2.00 1a5sB1 VAL 227 HG13 -0.53 0.01 -0.14 -0.04 0.97 0.27 1a5sB1 VAL 227 HG23 -0.13 0.04 0.02 -0.04 0.95 0.84 1a5sB1 ILE 228 H 0.04 0.76 0.42 -0.55 8.25 8.92 1a5sB1 ILE 228 HA 0.11 0.35 1.07 -0.75 4.18 4.96 1a5sB1 ILE 228 HB 0.07 -0.09 0.04 -0.04 1.89 1.86 1a5sB1 ILE 228 HG12 0.09 0.04 -0.21 -0.04 1.49 1.37 1a5sB1 ILE 228 HG13 0.03 -0.09 -0.57 -0.04 1.21 0.54 1a5sB1 ILE 228 HG23 0.09 -0.02 -0.07 -0.04 0.93 0.89 1a5sB1 ILE 228 HD13 0.06 -0.00 -0.18 -0.04 0.88 0.71 1a5sB1 ALA 229 H 0.07 0.61 0.35 -0.55 8.40 8.88 1a5sB1 ALA 229 HA -0.01 -0.02 0.74 -0.75 4.34 4.29 1a5sB1 ALA 229 HB3 -0.14 0.02 -0.03 -0.04 1.41 1.21 1a5sB1 CYS 230 H -0.04 0.06 0.22 -0.55 8.50 8.19 1a5sB1 CYS 230 HA -0.01 0.26 0.63 -0.75 4.58 4.71 1a5sB1 CYS 230 HB2 -0.05 0.09 0.09 -0.04 2.97 3.05 1a5sB1 CYS 230 HB3 0.03 -0.04 0.12 -0.04 2.97 3.04 1a5sB1 VAL 231 H -0.07 0.73 0.23 -0.55 8.24 8.58 1a5sB1 VAL 231 HA -0.13 -0.09 0.93 -0.75 4.13 4.08 1a5sB1 VAL 231 HB -0.04 0.09 -0.10 -0.04 2.12 2.03 1a5sB1 VAL 231 HG13 -0.18 0.01 -0.30 -0.04 0.97 0.45 1a5sB1 VAL 231 HG23 -0.17 0.01 -0.20 -0.04 0.95 0.55 1a5sB1 GLY 232 H -0.06 -0.13 0.12 -0.55 8.43 7.81 1a5sB1 GLY 232 HA2 -0.03 0.39 0.93 -0.51 4.01 4.80 1a5sB1 GLY 232 HA3 -0.02 -0.03 0.48 -0.51 4.01 3.93 1a5sB1 GLY 233 H -0.05 -0.21 0.25 -0.55 8.43 7.88 1a5sB1 GLY 233 HA2 0.17 0.43 0.77 -0.51 4.01 4.87 1a5sB1 GLY 233 HA3 -0.25 -0.04 0.22 -0.51 4.01 3.43 1a5sB1 GLY 234 H -0.05 -0.22 0.20 -0.55 8.43 7.82 1a5sB1 GLY 234 HA2 -0.12 0.08 0.32 -0.51 4.01 3.78 1a5sB1 GLY 234 HA3 0.16 0.38 0.93 -0.51 4.01 4.96 1a5sB1 SER 235 H -0.01 -0.01 0.10 -0.55 8.46 8.00 1a5sB1 SER 235 HA 0.03 0.24 0.34 -0.75 4.49 4.35 1a5sB1 SER 235 HB2 0.09 0.23 -0.05 -0.04 3.95 4.18 1a5sB1 SER 235 HB3 -0.01 -0.14 0.11 -0.04 3.93 3.86 1a5sB1 ASN 236 H -0.05 -0.04 0.03 -0.55 8.53 7.92 1a5sB1 ASN 236 HA -0.17 0.21 0.47 -0.75 4.76 4.52 1a5sB1 ASN 236 HB2 -0.90 0.08 0.13 -0.04 2.88 2.15 1a5sB1 ASN 236 HB3 -1.30 -0.10 0.15 -0.04 2.79 1.51 1a5sB1 ASN 236 HD21 -0.15 0.18 0.01 -0.04 7.03 7.03 1a5sB1 ASN 236 HD22 -0.20 -0.16 0.06 -0.04 7.74 7.40 1a5sB1 ALA 237 H -0.18 -0.08 -0.26 -0.55 8.40 7.34 1a5sB1 ALA 237 HA -0.42 0.10 0.30 -0.75 4.34 3.56 1a5sB1 ALA 237 HB3 -0.43 0.08 -0.01 -0.04 1.41 1.01 1a5sB1 ILE 238 H 0.02 0.55 -0.04 -0.55 8.25 8.23 1a5sB1 ILE 238 HA -0.04 0.06 0.41 -0.75 4.18 3.85 1a5sB1 ILE 238 HB -0.13 -0.02 0.11 -0.04 1.89 1.81 1a5sB1 ILE 238 HG12 -0.19 0.02 -0.02 -0.04 1.49 1.27 1a5sB1 ILE 238 HG13 -0.02 0.01 0.02 -0.04 1.21 1.18 1a5sB1 ILE 238 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 1a5sB1 ILE 238 HD13 -0.18 -0.00 -0.06 -0.04 0.88 0.60 1a5sB1 GLY 239 H -0.03 0.35 -0.37 -0.55 8.43 7.84 1a5sB1 GLY 239 HA2 0.07 0.05 0.18 -0.51 4.01 3.80 1a5sB1 GLY 239 HA3 0.05 0.06 0.26 -0.51 4.01 3.87 1a5sB1 MET 240 H -0.06 0.37 -0.25 -0.55 8.47 7.98 1a5sB1 MET 240 HA 0.14 -0.04 0.44 -0.75 4.52 4.31 1a5sB1 MET 240 HB2 0.03 -0.11 0.02 -0.04 2.15 2.05 1a5sB1 MET 240 HB3 -0.06 0.09 0.11 -0.04 2.03 2.13 1a5sB1 MET 240 HG2 0.13 -0.03 -0.16 -0.04 2.63 2.52 1a5sB1 MET 240 HG3 0.31 0.09 -0.39 -0.04 2.56 2.53 1a5sB1 MET 240 HE3 0.07 -0.02 -0.14 -0.04 2.10 1.97 1a5sB1 PHE 241 H 0.06 0.44 -0.06 -0.55 8.34 8.23 1a5sB1 PHE 241 HA 0.19 0.11 0.33 -0.75 4.62 4.50 1a5sB1 PHE 241 HB2 0.10 -0.08 0.10 -0.04 3.15 3.23 1a5sB1 PHE 241 HB3 0.10 0.03 -0.12 -0.04 3.06 3.03 1a5sB1 PHE 241 HD2 0.12 -0.03 -0.20 -0.04 7.28 7.13 1a5sB1 PHE 241 HE2 0.04 -0.00 -0.22 -0.04 7.38 7.16 1a5sB1 PHE 241 HZ -0.11 0.05 -0.59 -0.04 7.32 6.63 1a5sB1 ALA 242 H 0.21 0.57 -0.04 -0.55 8.40 8.60 1a5sB1 ALA 242 HA 0.14 -0.02 0.32 -0.75 4.34 4.03 1a5sB1 ALA 242 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 1a5sB1 ASP 243 H 0.05 0.15 -0.16 -0.55 8.40 7.88 1a5sB1 ASP 243 HA -0.04 0.06 0.40 -0.75 4.63 4.29 1a5sB1 ASP 243 HB2 -0.10 -0.06 -0.02 -0.04 2.71 2.49 1a5sB1 ASP 243 HB3 -0.45 0.10 -0.21 -0.04 2.70 2.09 1a5sB1 PHE 244 H 0.19 0.86 -0.26 -0.55 8.34 8.58 1a5sB1 PHE 244 HA 0.02 0.14 0.89 -0.75 4.62 4.92 1a5sB1 PHE 244 HB2 0.04 0.10 0.05 -0.04 3.15 3.29 1a5sB1 PHE 244 HB3 -0.01 0.06 0.03 -0.04 3.06 3.10 1a5sB1 PHE 244 HD2 0.05 0.12 0.03 -0.04 7.28 7.44 1a5sB1 PHE 244 HE2 0.02 -0.05 0.01 -0.04 7.38 7.33 1a5sB1 PHE 244 HZ 0.00 -0.07 -0.16 -0.04 7.32 7.05 1a5sB1 ILE 245 H 0.13 0.39 -0.09 -0.55 8.25 8.12 1a5sB1 ILE 245 HA 0.06 0.12 0.26 -0.75 4.18 3.86 1a5sB1 ILE 245 HB 0.09 0.08 0.10 -0.04 1.89 2.12 1a5sB1 ILE 245 HG12 0.08 -0.01 -0.07 -0.04 1.49 1.45 1a5sB1 ILE 245 HG13 0.14 0.04 -0.19 -0.04 1.21 1.16 1a5sB1 ILE 245 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.79 1a5sB1 ILE 245 HD13 0.14 -0.02 -0.05 -0.04 0.88 0.90 1a5sB1 ASN 246 H 0.06 0.12 -0.27 -0.55 8.53 7.90 1a5sB1 ASN 246 HA 0.04 0.10 0.47 -0.75 4.76 4.62 1a5sB1 ASN 246 HB2 0.03 0.04 -0.02 -0.04 2.88 2.88 1a5sB1 ASN 246 HB3 0.03 -0.01 0.08 -0.04 2.79 2.85 1a5sB1 ASN 246 HD21 0.04 -0.02 -0.02 -0.04 7.03 6.99 1a5sB1 ASN 246 HD22 0.03 0.02 -0.01 -0.04 7.74 7.73 1a5sB1 ASP 247 H 0.08 0.39 -0.60 -0.55 8.40 7.72 1a5sB1 ASP 247 HA 0.05 0.04 0.69 -0.75 4.63 4.65 1a5sB1 ASP 247 HB2 0.20 0.19 0.27 -0.04 2.71 3.32 1a5sB1 ASP 247 HB3 0.11 -0.07 0.13 -0.04 2.70 2.83 1a5sB1 THR 248 H 0.03 0.30 -0.07 -0.55 8.28 7.99 1a5sB1 THR 248 HA 0.00 0.20 0.29 -0.75 4.39 4.13 1a5sB1 THR 248 HB 0.00 0.01 0.05 -0.04 4.32 4.34 1a5sB1 THR 248 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 1a5sB1 SER 249 H 0.02 -0.02 -0.40 -0.55 8.46 7.51 1a5sB1 SER 249 HA -0.01 0.06 0.43 -0.75 4.49 4.22 1a5sB1 SER 249 HB2 -0.00 -0.00 0.08 -0.04 3.95 3.99 1a5sB1 SER 249 HB3 0.01 -0.08 0.06 -0.04 3.93 3.88 1a5sB1 VAL 250 H 0.01 0.52 -0.27 -0.55 8.24 7.95 1a5sB1 VAL 250 HA -0.07 0.20 0.64 -0.75 4.13 4.15 1a5sB1 VAL 250 HB 0.02 0.19 0.13 -0.04 2.12 2.42 1a5sB1 VAL 250 HG13 -0.37 -0.04 -0.33 -0.04 0.97 0.19 1a5sB1 VAL 250 HG23 0.05 0.01 -0.07 -0.04 0.95 0.90 1a5sB1 GLY 251 H -0.10 0.70 0.30 -0.55 8.43 8.79 1a5sB1 GLY 251 HA2 -0.13 0.16 0.58 -0.51 4.01 4.11 1a5sB1 GLY 251 HA3 -0.11 -0.03 0.38 -0.51 4.01 3.74 1a5sB1 LEU 252 H -0.26 0.34 0.26 -0.55 8.37 8.16 1a5sB1 LEU 252 HA -0.53 0.18 1.00 -0.75 4.35 4.24 1a5sB1 LEU 252 HB2 -0.65 -0.06 0.15 -0.04 1.64 1.03 1a5sB1 LEU 252 HB3 -2.14 -0.12 -0.02 -0.04 1.64 -0.67 1a5sB1 LEU 252 HG -0.28 0.27 -0.14 -0.04 1.64 1.44 1a5sB1 LEU 252 HD13 -0.23 -0.03 -0.17 -0.04 0.93 0.46 1a5sB1 LEU 252 HD23 -0.29 -0.01 -0.20 -0.04 0.89 0.34 1a5sB1 ILE 253 H -0.15 0.62 0.28 -0.55 8.25 8.45 1a5sB1 ILE 253 HA -0.29 0.37 1.18 -0.75 4.18 4.68 1a5sB1 ILE 253 HB -0.03 -0.07 0.03 -0.04 1.89 1.78 1a5sB1 ILE 253 HG12 -0.08 0.02 -0.16 -0.04 1.49 1.23 1a5sB1 ILE 253 HG13 -0.15 -0.02 -0.75 -0.04 1.21 0.25 1a5sB1 ILE 253 HG23 -0.20 -0.02 -0.25 -0.04 0.93 0.41 1a5sB1 ILE 253 HD13 0.00 0.01 -0.22 -0.04 0.88 0.64 1a5sB1 GLY 254 H -0.52 0.82 0.41 -0.55 8.43 8.59 1a5sB1 GLY 254 HA2 0.05 0.25 0.95 -0.51 4.01 4.75 1a5sB1 GLY 254 HA3 0.00 -0.05 0.28 -0.51 4.01 3.73 1a5sB1 VAL 255 H -0.00 0.45 0.27 -0.55 8.24 8.41 1a5sB1 VAL 255 HA -0.02 0.33 1.01 -0.75 4.13 4.68 1a5sB1 VAL 255 HB 0.03 -0.21 -0.10 -0.04 2.12 1.80 1a5sB1 VAL 255 HG13 0.07 0.04 -0.37 -0.04 0.97 0.67 1a5sB1 VAL 255 HG23 -0.07 0.04 -0.29 -0.04 0.95 0.59 1a5sB1 GLU 256 H 0.04 0.80 0.39 -0.55 8.60 9.29 1a5sB1 GLU 256 HA -0.03 0.21 0.87 -0.75 4.29 4.58 1a5sB1 GLU 256 HB2 0.06 -0.05 0.02 -0.04 2.09 2.07 1a5sB1 GLU 256 HB3 0.02 0.25 0.16 -0.04 1.99 2.38 1a5sB1 GLU 256 HG2 -0.01 0.08 -0.01 -0.04 2.34 2.36 1a5sB1 GLU 256 HG3 0.07 0.02 -0.09 -0.04 2.34 2.30 1a5sB1 PRO 257 HA -0.03 0.08 0.63 -0.51 4.44 4.61 1a5sB1 PRO 257 HB2 -0.12 -0.02 0.09 -0.04 2.28 2.18 1a5sB1 PRO 257 HB3 -0.45 -0.08 0.15 -0.04 2.02 1.60 1a5sB1 PRO 257 HG2 -0.07 -0.01 0.20 -0.04 2.03 2.11 1a5sB1 PRO 257 HG3 -0.16 0.10 0.17 -0.04 2.03 2.10 1a5sB1 PRO 257 HD2 -0.04 0.43 0.38 -0.04 3.68 4.41 1a5sB1 PRO 257 HD3 -0.15 0.04 0.31 -0.04 3.65 3.81 1a5sB1 GLY 258 H 0.15 0.89 0.33 -0.55 8.43 9.26 1a5sB1 GLY 258 HA2 0.05 0.15 0.53 -0.51 4.01 4.23 1a5sB1 GLY 258 HA3 0.06 -0.02 0.03 -0.51 4.01 3.58 1a5sB1 GLY 259 H 0.09 0.02 -0.07 -0.55 8.43 7.92 1a5sB1 GLY 259 HA2 0.06 -0.13 0.31 -0.51 4.01 3.74 1a5sB1 GLY 259 HA3 0.20 0.39 0.42 -0.51 4.01 4.52 1a5sB1 HIS 260 H 0.02 0.59 0.29 -0.55 8.41 8.77 1a5sB1 HIS 260 HA 0.09 -0.02 0.61 -0.75 4.63 4.55 1a5sB1 HIS 260 HB2 0.00 0.07 0.11 -0.04 3.26 3.40 1a5sB1 HIS 260 HB3 -0.00 0.03 0.18 -0.04 3.20 3.36 1a5sB1 HIS 260 HD2 0.09 -0.06 -0.02 -0.04 6.97 6.93 1a5sB1 HIS 260 HE1 -0.48 0.03 -0.02 -0.04 7.75 7.24 1a5sB1 GLY 261 H 0.13 0.48 -0.29 -0.55 8.43 8.20 1a5sB1 GLY 261 HA2 0.03 -0.07 0.26 -0.51 4.01 3.72 1a5sB1 GLY 261 HA3 0.05 0.20 0.80 -0.51 4.01 4.55 1a5sB1 ILE 262 H -0.10 0.14 0.09 -0.55 8.25 7.84 1a5sB1 ILE 262 HA -0.36 0.07 0.30 -0.75 4.18 3.43 1a5sB1 ILE 262 HB -0.26 -0.04 0.13 -0.04 1.89 1.68 1a5sB1 ILE 262 HG12 -0.22 -0.10 0.08 -0.04 1.49 1.21 1a5sB1 ILE 262 HG13 -0.50 0.10 0.00 -0.04 1.21 0.76 1a5sB1 ILE 262 HG23 -0.75 0.04 -0.14 -0.04 0.93 0.05 1a5sB1 ILE 262 HD13 -0.62 0.01 -0.05 -0.04 0.88 0.18 1a5sB1 GLU 263 H -0.08 0.10 -0.07 -0.55 8.60 8.00 1a5sB1 GLU 263 HA -0.03 0.11 0.29 -0.75 4.29 3.91 1a5sB1 GLU 263 HB2 -0.01 0.06 0.07 -0.04 2.09 2.17 1a5sB1 GLU 263 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.98 1a5sB1 GLU 263 HG2 0.00 0.09 -0.47 -0.04 2.34 1.93 1a5sB1 GLU 263 HG3 -0.00 0.04 -0.08 -0.04 2.34 2.25 1a5sB1 THR 264 H 0.03 0.15 -1.04 -0.55 8.28 6.87 1a5sB1 THR 264 HA 0.03 0.11 0.46 -0.75 4.39 4.23 1a5sB1 THR 264 HB 0.07 -0.00 -0.19 -0.04 4.32 4.16 1a5sB1 THR 264 HG23 0.13 -0.01 -0.21 -0.04 1.22 1.09 1a5sB1 GLY 265 H 0.12 0.72 -0.10 -0.55 8.43 8.63 1a5sB1 GLY 265 HA2 0.16 0.05 0.34 -0.51 4.01 4.06 1a5sB1 GLY 265 HA3 0.05 0.13 0.59 -0.51 4.01 4.28 1a5sB1 GLU 266 H 0.09 0.13 -0.75 -0.55 8.60 7.52 1a5sB1 GLU 266 HA -0.02 0.18 0.67 -0.75 4.29 4.37 1a5sB1 GLU 266 HB2 0.08 -0.03 0.12 -0.04 2.09 2.22 1a5sB1 GLU 266 HB3 -0.33 -0.12 0.09 -0.04 1.99 1.59 1a5sB1 GLU 266 HG2 -0.14 -0.03 -0.01 -0.04 2.34 2.12 1a5sB1 GLU 266 HG3 -0.03 0.08 -0.11 -0.04 2.34 2.23 1a5sB1 HIS 267 H -0.23 0.49 0.05 -0.55 8.41 8.17 1a5sB1 HIS 267 HA 0.09 0.06 0.45 -0.75 4.63 4.48 1a5sB1 HIS 267 HB2 0.01 -0.05 0.02 -0.04 3.26 3.21 1a5sB1 HIS 267 HB3 0.02 0.11 -0.48 -0.04 3.20 2.81 1a5sB1 HIS 267 HD2 -0.01 -0.07 -0.25 -0.04 6.97 6.59 1a5sB1 HIS 267 HE1 0.07 0.19 -0.23 -0.04 7.75 7.75 1a5sB1 GLY 268 H 0.17 0.50 0.07 -0.55 8.43 8.62 1a5sB1 GLY 268 HA2 -0.05 0.12 0.75 -0.51 4.01 4.32 1a5sB1 GLY 268 HA3 -0.03 0.03 0.38 -0.51 4.01 3.88 1a5sB1 ALA 269 H 0.64 0.13 -0.16 -0.55 8.40 8.47 1a5sB1 ALA 269 HA 0.09 0.21 0.85 -0.75 4.34 4.73 1a5sB1 ALA 269 HB3 0.15 0.01 -0.07 -0.04 1.41 1.46 1a5sB1 PRO 270 HA 0.08 0.17 0.04 -0.51 4.44 4.22 1a5sB1 PRO 270 HB2 -0.02 0.07 -0.55 -0.04 2.28 1.74 1a5sB1 PRO 270 HB3 -0.02 0.05 -0.31 -0.04 2.02 1.70 1a5sB1 PRO 270 HG2 -0.03 -0.04 -0.30 -0.04 2.03 1.62 1a5sB1 PRO 270 HG3 -0.05 0.16 -0.39 -0.04 2.03 1.72 1a5sB1 PRO 270 HD2 0.02 0.19 -0.01 -0.04 3.68 3.84 1a5sB1 PRO 270 HD3 0.02 0.07 -0.60 -0.04 3.65 3.11 1a5sB1 LEU 271 H -0.04 0.15 -0.26 -0.55 8.37 7.67 1a5sB1 LEU 271 HA -0.13 0.08 0.22 -0.75 4.35 3.76 1a5sB1 LEU 271 HB2 -0.21 -0.03 -0.07 -0.04 1.64 1.29 1a5sB1 LEU 271 HB3 -0.16 -0.07 -0.07 -0.04 1.64 1.30 1a5sB1 LEU 271 HG -0.50 0.01 -0.23 -0.04 1.64 0.87 1a5sB1 LEU 271 HD13 -0.25 0.04 -0.17 -0.04 0.93 0.51 1a5sB1 LEU 271 HD23 -0.65 0.00 -0.28 -0.04 0.89 -0.08 1a5sB1 LYS 272 H -0.06 -0.01 -0.44 -0.55 8.42 7.35 1a5sB1 LYS 272 HA -0.19 0.26 0.77 -0.75 4.32 4.40 1a5sB1 LYS 272 HB2 -0.12 -0.08 -0.10 -0.04 1.87 1.52 1a5sB1 LYS 272 HB3 -0.48 0.04 -0.00 -0.04 1.79 1.30 1a5sB1 LYS 272 HG2 0.00 -0.15 -0.22 -0.04 1.46 1.05 1a5sB1 LYS 272 HG3 0.01 0.15 -0.13 -0.04 1.46 1.45 1a5sB1 LYS 272 HD2 -0.09 0.13 -0.14 -0.04 1.69 1.55 1a5sB1 LYS 272 HD3 0.05 -0.05 -0.08 -0.04 1.68 1.55 1a5sB1 LYS 272 HE2 -0.12 -0.02 0.05 -0.04 2.99 2.85 1a5sB1 LYS 272 HE3 -0.03 0.04 0.03 -0.04 2.99 2.98 1a5sB1 HIS 273 H 0.01 0.15 -0.27 -0.55 8.41 7.75 1a5sB1 HIS 273 HA 0.01 0.21 0.79 -0.75 4.63 4.89 1a5sB1 HIS 273 HB2 0.01 0.02 0.04 -0.04 3.26 3.28 1a5sB1 HIS 273 HB3 -0.01 -0.03 0.14 -0.04 3.20 3.25 1a5sB1 HIS 273 HD2 -0.09 -0.07 -0.16 -0.04 6.97 6.60 1a5sB1 HIS 273 HE1 -0.03 -0.00 -0.04 -0.04 7.75 7.63 1a5sB1 GLY 274 H 0.01 0.43 -0.04 -0.55 8.43 8.29 1a5sB1 GLY 274 HA2 0.06 0.14 0.85 -0.51 4.01 4.56 1a5sB1 GLY 274 HA3 0.03 -0.08 0.27 -0.51 4.01 3.73 1a5sB1 ARG 275 H 0.02 0.39 0.28 -0.55 8.46 8.60 1a5sB1 ARG 275 HA 0.03 0.17 0.91 -0.75 4.34 4.70 1a5sB1 ARG 275 HB2 0.02 -0.03 0.05 -0.04 1.90 1.91 1a5sB1 ARG 275 HB3 0.02 0.10 -0.08 -0.04 1.80 1.80 1a5sB1 ARG 275 HG2 0.03 0.02 0.03 -0.04 1.67 1.71 1a5sB1 ARG 275 HG3 0.03 0.02 0.01 -0.04 1.67 1.69 1a5sB1 ARG 275 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1a5sB1 ARG 275 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 1a5sB1 VAL 276 H 0.07 0.13 0.11 -0.55 8.24 8.00 1a5sB1 VAL 276 HA 0.10 -0.01 -0.02 -0.75 4.13 3.45 1a5sB1 VAL 276 HB 0.09 -0.00 0.01 -0.04 2.12 2.18 1a5sB1 VAL 276 HG13 0.16 -0.00 -0.18 -0.04 0.97 0.91 1a5sB1 VAL 276 HG23 0.24 0.00 -0.02 -0.04 0.95 1.14 1a5sB1 GLY 277 H 0.07 0.48 0.26 -0.55 8.43 8.69 1a5sB1 GLY 277 HA2 0.01 0.11 0.52 -0.51 4.01 4.14 1a5sB1 GLY 277 HA3 0.02 0.03 0.28 -0.51 4.01 3.83 1a5sB1 ILE 278 H -0.00 0.25 0.14 -0.55 8.25 8.08 1a5sB1 ILE 278 HA -0.08 0.38 1.14 -0.75 4.18 4.86 1a5sB1 ILE 278 HB -0.10 -0.02 0.13 -0.04 1.89 1.86 1a5sB1 ILE 278 HG12 -0.33 0.09 -0.16 -0.04 1.49 1.05 1a5sB1 ILE 278 HG13 -0.14 -0.05 -0.25 -0.04 1.21 0.73 1a5sB1 ILE 278 HG23 -0.43 -0.01 -0.16 -0.04 0.93 0.29 1a5sB1 ILE 278 HD13 -0.51 0.00 -0.08 -0.04 0.88 0.25 1a5sB1 TYR 279 H 0.10 0.73 0.27 -0.55 8.29 8.83 1a5sB1 TYR 279 HA 0.06 0.05 0.49 -0.75 4.56 4.40 1a5sB1 TYR 279 HB2 0.01 0.21 -0.01 -0.04 3.06 3.23 1a5sB1 TYR 279 HB3 0.01 0.03 -0.18 -0.04 2.98 2.80 1a5sB1 TYR 279 HD2 -0.00 0.07 -0.01 -0.04 7.15 7.17 1a5sB1 TYR 279 HE2 -0.06 -0.03 -0.00 -0.04 6.85 6.71 1a5sB1 PHE 280 H -0.55 0.18 0.15 -0.55 8.34 7.56 1a5sB1 PHE 280 HA -0.39 0.04 0.32 -0.75 4.62 3.83 1a5sB1 PHE 280 HB2 -0.93 -0.05 -0.13 -0.04 3.15 2.00 1a5sB1 PHE 280 HB3 -0.19 0.17 0.11 -0.04 3.06 3.11 1a5sB1 PHE 280 HD2 0.03 -0.01 -0.01 -0.04 7.28 7.25 1a5sB1 PHE 280 HE2 -0.03 0.03 -0.10 -0.04 7.38 7.23 1a5sB1 PHE 280 HZ -0.01 -0.04 -0.04 -0.04 7.32 7.20 1a5sB1 GLY 281 H 0.01 0.10 -0.22 -0.55 8.43 7.78 1a5sB1 GLY 281 HA2 0.10 0.31 0.10 -0.51 4.01 4.02 1a5sB1 GLY 281 HA3 -0.06 0.05 0.22 -0.51 4.01 3.70 1a5sB1 MET 282 H 0.08 0.30 -0.38 -0.55 8.47 7.92 1a5sB1 MET 282 HA 0.25 0.26 0.63 -0.75 4.52 4.91 1a5sB1 MET 282 HB2 0.14 -0.01 0.02 -0.04 2.15 2.26 1a5sB1 MET 282 HB3 0.08 0.14 -0.49 -0.04 2.03 1.72 1a5sB1 MET 282 HG2 0.15 0.12 -0.07 -0.04 2.63 2.78 1a5sB1 MET 282 HG3 0.14 -0.01 -0.34 -0.04 2.56 2.31 1a5sB1 MET 282 HE3 0.34 0.00 -0.10 -0.04 2.10 2.31 1a5sB1 LYS 283 H 0.20 0.62 0.35 -0.55 8.42 9.03 1a5sB1 LYS 283 HA -0.01 0.32 0.99 -0.75 4.32 4.87 1a5sB1 LYS 283 HB2 -0.04 -0.04 0.08 -0.04 1.87 1.83 1a5sB1 LYS 283 HB3 0.31 0.02 0.26 -0.04 1.79 2.35 1a5sB1 LYS 283 HG2 0.18 0.28 0.10 -0.04 1.46 1.98 1a5sB1 LYS 283 HG3 0.20 -0.03 -0.21 -0.04 1.46 1.37 1a5sB1 LYS 283 HD2 0.04 -0.04 -0.09 -0.04 1.69 1.56 1a5sB1 LYS 283 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.53 1a5sB1 LYS 283 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.89 1a5sB1 LYS 283 HE3 0.13 -0.05 -0.04 -0.04 2.99 2.99 1a5sB1 ALA 284 H 0.12 0.58 0.32 -0.55 8.40 8.88 1a5sB1 ALA 284 HA 0.30 0.07 0.53 -0.75 4.34 4.49 1a5sB1 ALA 284 HB3 0.10 0.00 -0.09 -0.04 1.41 1.38 1a5sB1 PRO 285 HA 0.04 0.13 -0.11 -0.51 4.44 3.99 1a5sB1 PRO 285 HB2 -0.04 0.07 -0.50 -0.04 2.28 1.78 1a5sB1 PRO 285 HB3 -0.02 0.13 -0.17 -0.04 2.02 1.93 1a5sB1 PRO 285 HG2 -0.13 -0.11 -0.10 -0.04 2.03 1.64 1a5sB1 PRO 285 HG3 -0.21 0.13 0.01 -0.04 2.03 1.93 1a5sB1 PRO 285 HD2 -0.16 0.05 0.14 -0.04 3.68 3.68 1a5sB1 PRO 285 HD3 -0.19 0.15 0.11 -0.04 3.65 3.68 1a5sB1 MET 286 H 0.01 0.49 0.12 -0.55 8.47 8.54 1a5sB1 MET 286 HA -0.04 0.08 0.50 -0.75 4.52 4.31 1a5sB1 MET 286 HB2 -0.06 -0.01 0.06 -0.04 2.15 2.10 1a5sB1 MET 286 HB3 -0.01 0.01 -0.11 -0.04 2.03 1.87 1a5sB1 MET 286 HG2 0.02 0.14 -0.16 -0.04 2.63 2.59 1a5sB1 MET 286 HG3 -0.02 -0.02 -0.31 -0.04 2.56 2.18 1a5sB1 MET 286 HE3 0.11 0.03 -0.27 -0.04 2.10 1.93 1a5sB1 MET 287 H -0.08 0.55 0.25 -0.55 8.47 8.64 1a5sB1 MET 287 HA -0.04 0.13 0.74 -0.75 4.52 4.59 1a5sB1 MET 287 HB2 -0.10 0.01 0.05 -0.04 2.15 2.07 1a5sB1 MET 287 HB3 -0.10 0.04 -0.04 -0.04 2.03 1.89 1a5sB1 MET 287 HG2 -0.08 0.15 -0.00 -0.04 2.63 2.66 1a5sB1 MET 287 HG3 -0.11 -0.08 -0.17 -0.04 2.56 2.17 1a5sB1 MET 287 HE3 -0.35 0.04 -0.04 -0.04 2.10 1.71 1a5sB1 GLN 288 H -0.03 0.38 0.26 -0.55 8.47 8.52 1a5sB1 GLN 288 HA -0.07 0.10 0.86 -0.75 4.36 4.49 1a5sB1 GLN 288 HB2 -0.05 -0.04 -0.14 -0.04 2.15 1.88 1a5sB1 GLN 288 HB3 -0.07 -0.05 -0.27 -0.04 2.02 1.60 1a5sB1 GLN 288 HG2 -0.02 -0.02 -0.37 -0.04 2.40 1.95 1a5sB1 GLN 288 HG3 -0.01 0.02 -0.05 -0.04 2.39 2.30 1a5sB1 GLN 288 HE21 0.01 0.11 -0.24 -0.04 6.97 6.81 1a5sB1 GLN 288 HE22 0.01 0.21 -0.22 -0.04 7.69 7.65 1a5sB1 THR 289 H -0.05 0.51 0.25 -0.55 8.28 8.44 1a5sB1 THR 289 HA -0.02 0.18 0.56 -0.75 4.39 4.35 1a5sB1 THR 289 HB -0.02 -0.05 0.22 -0.04 4.32 4.43 1a5sB1 THR 289 HG23 -0.03 0.05 0.00 -0.04 1.22 1.20 1a5sB1 ALA 290 H -0.01 0.17 0.19 -0.55 8.40 8.21 1a5sB1 ALA 290 HA -0.00 0.19 0.50 -0.75 4.34 4.28 1a5sB1 ALA 290 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1a5sB1 ASP 291 H -0.01 -0.09 -0.26 -0.55 8.40 7.49 1a5sB1 ASP 291 HA -0.01 0.19 0.49 -0.75 4.63 4.55 1a5sB1 ASP 291 HB2 -0.02 -0.11 0.08 -0.04 2.71 2.63 1a5sB1 ASP 291 HB3 -0.02 0.02 -0.06 -0.04 2.70 2.60 1a5sB1 GLY 292 H -0.02 0.24 -0.45 -0.55 8.43 7.66 1a5sB1 GLY 292 HA2 -0.02 0.11 0.19 -0.51 4.01 3.77 1a5sB1 GLY 292 HA3 -0.02 0.20 0.72 -0.51 4.01 4.41 1a5sB1 GLN 293 H -0.04 -0.11 -0.05 -0.55 8.47 7.72 1a5sB1 GLN 293 HA -0.07 0.15 0.64 -0.75 4.36 4.33 1a5sB1 GLN 293 HB2 -0.05 -0.12 0.07 -0.04 2.15 2.01 1a5sB1 GLN 293 HB3 -0.06 0.08 0.02 -0.04 2.02 2.02 1a5sB1 GLN 293 HG2 -0.03 -0.06 -0.11 -0.04 2.40 2.16 1a5sB1 GLN 293 HG3 -0.03 0.02 -0.01 -0.04 2.39 2.33 1a5sB1 GLN 293 HE21 -0.02 0.03 -0.05 -0.04 6.97 6.89 1a5sB1 GLN 293 HE22 -0.02 0.00 -0.07 -0.04 7.69 7.56 1a5sB1 ILE 294 H -0.16 0.10 0.18 -0.55 8.25 7.82 1a5sB1 ILE 294 HA -0.16 0.23 0.71 -0.75 4.18 4.20 1a5sB1 ILE 294 HB -0.38 -0.12 0.11 -0.04 1.89 1.46 1a5sB1 ILE 294 HG12 -0.31 -0.01 0.13 -0.04 1.49 1.25 1a5sB1 ILE 294 HG13 -1.01 -0.08 0.05 -0.04 1.21 0.13 1a5sB1 ILE 294 HG23 -0.40 0.04 0.00 -0.04 0.93 0.53 1a5sB1 ILE 294 HD13 -0.21 0.04 -0.11 -0.04 0.88 0.56 1a5sB1 GLU 295 H -0.12 0.96 0.35 -0.55 8.60 9.25 1a5sB1 GLU 295 HA -0.09 0.11 0.87 -0.75 4.29 4.43 1a5sB1 GLU 295 HB2 -0.09 0.01 -0.20 -0.04 2.09 1.77 1a5sB1 GLU 295 HB3 -0.07 -0.02 0.07 -0.04 1.99 1.93 1a5sB1 GLU 295 HG2 -0.06 -0.01 -0.30 -0.04 2.34 1.93 1a5sB1 GLU 295 HG3 -0.07 -0.05 -0.34 -0.04 2.34 1.84 1a5sB1 GLU 296 H -0.06 0.13 0.15 -0.55 8.60 8.27 1a5sB1 GLU 296 HA -0.08 0.07 0.82 -0.75 4.29 4.35 1a5sB1 GLU 296 HB2 -0.02 0.06 -0.01 -0.04 2.09 2.08 1a5sB1 GLU 296 HB3 -0.03 0.00 0.13 -0.04 1.99 2.05 1a5sB1 GLU 296 HG2 -0.04 -0.15 -0.01 -0.04 2.34 2.10 1a5sB1 GLU 296 HG3 -0.05 -0.02 0.02 -0.04 2.34 2.25 1a5sB1 SER 297 H -0.06 0.16 0.19 -0.55 8.46 8.20 1a5sB1 SER 297 HA -0.09 0.26 0.80 -0.75 4.49 4.71 1a5sB1 SER 297 HB2 -0.06 -0.15 -0.07 -0.04 3.95 3.64 1a5sB1 SER 297 HB3 -0.06 0.02 0.07 -0.04 3.93 3.93 1a5sB1 TYR 298 H -0.01 0.82 -0.02 -0.55 8.29 8.53 1a5sB1 TYR 298 HA -0.07 0.20 0.94 -0.75 4.56 4.87 1a5sB1 TYR 298 HB2 -0.09 0.06 -0.10 -0.04 3.06 2.89 1a5sB1 TYR 298 HB3 -0.12 -0.02 -0.21 -0.04 2.98 2.59 1a5sB1 TYR 298 HD2 -0.16 0.09 -0.22 -0.04 7.15 6.82 1a5sB1 TYR 298 HE2 -0.33 -0.04 -0.14 -0.04 6.85 6.31 1a5sB1 SER 299 H -1.28 0.35 0.01 -0.55 8.46 6.99 1a5sB1 SER 299 HA -0.71 -0.05 0.38 -0.75 4.49 3.36 1a5sB1 SER 299 HB2 -0.25 0.23 -0.13 -0.04 3.95 3.76 1a5sB1 SER 299 HB3 -0.28 0.13 -0.27 -0.04 3.93 3.47 1a5sB1 ILE 300 H -0.18 0.10 0.11 -0.55 8.25 7.73 1a5sB1 ILE 300 HA -0.04 0.15 0.38 -0.75 4.18 3.92 1a5sB1 ILE 300 HB 0.04 -0.02 0.12 -0.04 1.89 1.98 1a5sB1 ILE 300 HG12 0.00 0.07 -0.03 -0.04 1.49 1.49 1a5sB1 ILE 300 HG13 -0.03 -0.04 -0.11 -0.04 1.21 0.99 1a5sB1 ILE 300 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.88 1a5sB1 ILE 300 HD13 0.04 0.03 0.08 -0.04 0.88 0.99 1a5sB1 SER 301 H -0.04 0.02 -0.30 -0.55 8.46 7.60 1a5sB1 SER 301 HA -0.02 0.14 0.67 -0.75 4.49 4.52 1a5sB1 SER 301 HB2 0.05 -0.10 -0.20 -0.04 3.95 3.66 1a5sB1 SER 301 HB3 0.14 0.11 -0.10 -0.04 3.93 4.04 1a5sB1 ALA 302 H -0.03 0.25 0.15 -0.55 8.40 8.22 1a5sB1 ALA 302 HA -0.06 0.22 0.36 -0.75 4.34 4.10 1a5sB1 ALA 302 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 1a5sB1 GLY 303 H -0.02 0.08 -0.23 -0.55 8.43 7.71 1a5sB1 GLY 303 HA2 -0.01 -0.04 0.49 -0.51 4.01 3.94 1a5sB1 GLY 303 HA3 -0.00 -0.00 0.31 -0.51 4.01 3.81 1a5sB1 LEU 304 H -0.07 0.44 -0.50 -0.55 8.37 7.69 1a5sB1 LEU 304 HA -0.05 0.04 0.93 -0.75 4.35 4.52 1a5sB1 LEU 304 HB2 -0.19 0.09 0.03 -0.04 1.64 1.53 1a5sB1 LEU 304 HB3 -0.16 0.19 0.23 -0.04 1.64 1.86 1a5sB1 LEU 304 HG -0.12 -0.20 -0.17 -0.04 1.64 1.12 1a5sB1 LEU 304 HD13 -0.53 0.05 0.03 -0.04 0.93 0.44 1a5sB1 LEU 304 HD23 -0.09 0.03 -0.17 -0.04 0.89 0.61 1a5sB1 ASP 305 H -0.03 0.15 -0.29 -0.55 8.40 7.69 1a5sB1 ASP 305 HA -0.05 0.31 0.64 -0.75 4.63 4.77 1a5sB1 ASP 305 HB2 -0.03 0.08 0.15 -0.04 2.71 2.87 1a5sB1 ASP 305 HB3 -0.03 -0.08 0.23 -0.04 2.70 2.77 1a5sB1 PHE 306 H 0.13 0.03 -0.38 -0.55 8.34 7.57 1a5sB1 PHE 306 HA -0.07 -0.04 0.46 -0.75 4.62 4.21 1a5sB1 PHE 306 HB2 -0.07 -0.18 -0.07 -0.04 3.15 2.79 1a5sB1 PHE 306 HB3 -0.05 0.35 -0.11 -0.04 3.06 3.21 1a5sB1 PHE 306 HD2 -0.09 0.13 -0.15 -0.04 7.28 7.13 1a5sB1 PHE 306 HE2 -0.27 0.04 -0.21 -0.04 7.38 6.90 1a5sB1 PHE 306 HZ 0.13 0.07 -0.12 -0.04 7.32 7.36 1a5sB1 PRO 307 HA -0.16 0.11 0.40 -0.51 4.44 4.28 1a5sB1 PRO 307 HB2 -0.18 0.08 0.23 -0.04 2.28 2.36 1a5sB1 PRO 307 HB3 -0.14 0.09 0.36 -0.04 2.02 2.28 1a5sB1 PRO 307 HG2 -0.30 0.04 0.03 -0.04 2.03 1.75 1a5sB1 PRO 307 HG3 -0.14 -0.08 0.13 -0.04 2.03 1.90 1a5sB1 PRO 307 HD2 -0.52 -0.02 0.20 -0.04 3.68 3.31 1a5sB1 PRO 307 HD3 -0.11 0.08 0.37 -0.04 3.65 3.95 1a5sB1 SER 308 H -0.83 -0.02 -0.67 -0.55 8.46 6.39 1a5sB1 SER 308 HA -0.12 0.23 0.76 -0.75 4.49 4.61 1a5sB1 SER 308 HB2 -0.17 -0.01 -0.20 -0.04 3.95 3.52 1a5sB1 SER 308 HB3 -0.44 -0.14 -0.10 -0.04 3.93 3.21 1a5sB1 VAL 309 H 0.07 0.40 0.12 -0.55 8.24 8.28 1a5sB1 VAL 309 HA 0.19 0.10 0.64 -0.75 4.13 4.31 1a5sB1 VAL 309 HB -0.03 0.04 -0.30 -0.04 2.12 1.79 1a5sB1 VAL 309 HG13 -0.09 0.04 -0.22 -0.04 0.97 0.66 1a5sB1 VAL 309 HG23 -0.07 -0.01 -0.10 -0.04 0.95 0.73 1a5sB1 GLY 310 H 0.13 0.21 0.11 -0.55 8.43 8.34 1a5sB1 GLY 310 HA2 0.09 0.12 0.59 -0.51 4.01 4.29 1a5sB1 GLY 310 HA3 0.07 0.08 0.42 -0.51 4.01 4.08 1a5sB1 PRO 311 HA 0.03 0.08 0.42 -0.51 4.44 4.46 1a5sB1 PRO 311 HB2 0.32 0.05 -0.07 -0.04 2.28 2.53 1a5sB1 PRO 311 HB3 0.35 0.03 -0.16 -0.04 2.02 2.20 1a5sB1 PRO 311 HG2 0.19 0.13 0.06 -0.04 2.03 2.37 1a5sB1 PRO 311 HG3 0.16 0.08 0.11 -0.04 2.03 2.33 1a5sB1 PRO 311 HD2 0.03 0.20 0.27 -0.04 3.68 4.14 1a5sB1 PRO 311 HD3 0.10 0.11 0.35 -0.04 3.65 4.18 1a5sB1 GLN 312 H -0.49 0.18 -0.21 -0.55 8.47 7.40 1a5sB1 GLN 312 HA -0.42 0.14 0.46 -0.75 4.36 3.79 1a5sB1 GLN 312 HB2 -1.52 0.05 0.01 -0.04 2.15 0.66 1a5sB1 GLN 312 HB3 -0.58 -0.02 -0.04 -0.04 2.02 1.34 1a5sB1 GLN 312 HG2 -0.15 -0.02 -0.03 -0.04 2.40 2.16 1a5sB1 GLN 312 HG3 -0.18 0.03 0.05 -0.04 2.39 2.25 1a5sB1 GLN 312 HE21 0.11 0.04 -0.03 -0.04 6.97 7.05 1a5sB1 GLN 312 HE22 0.14 0.02 -0.03 -0.04 7.69 7.78 1a5sB1 HIS 313 H -0.17 0.38 -0.32 -0.55 8.41 7.77 1a5sB1 HIS 313 HA 0.08 0.13 0.55 -0.75 4.63 4.64 1a5sB1 HIS 313 HB2 -0.15 0.18 0.10 -0.04 3.26 3.34 1a5sB1 HIS 313 HB3 -0.34 0.01 -0.10 -0.04 3.20 2.72 1a5sB1 HIS 313 HD2 -0.06 -0.01 0.09 -0.04 6.97 6.95 1a5sB1 HIS 313 HE1 -0.25 -0.01 -0.27 -0.04 7.75 7.18 1a5sB1 ALA 314 H -0.18 0.34 -0.06 -0.55 8.40 7.95 1a5sB1 ALA 314 HA -0.38 0.06 0.34 -0.75 4.34 3.61 1a5sB1 ALA 314 HB3 -0.94 0.04 0.08 -0.04 1.41 0.55 1a5sB1 TYR 315 H 0.05 0.32 -0.40 -0.55 8.29 7.70 1a5sB1 TYR 315 HA 0.34 0.06 0.50 -0.75 4.56 4.71 1a5sB1 TYR 315 HB2 0.48 0.15 0.05 -0.04 3.06 3.70 1a5sB1 TYR 315 HB3 0.14 0.00 0.11 -0.04 2.98 3.19 1a5sB1 TYR 315 HD2 0.22 -0.00 -0.09 -0.04 7.15 7.24 1a5sB1 TYR 315 HE2 0.13 0.03 -0.05 -0.04 6.85 6.91 1a5sB1 LEU 316 H 0.08 0.44 -0.16 -0.55 8.37 8.19 1a5sB1 LEU 316 HA -0.19 0.05 0.40 -0.75 4.35 3.85 1a5sB1 LEU 316 HB2 0.21 0.02 0.15 -0.04 1.64 1.98 1a5sB1 LEU 316 HB3 0.10 -0.05 -0.02 -0.04 1.64 1.63 1a5sB1 LEU 316 HG 0.13 0.14 0.12 -0.04 1.64 1.98 1a5sB1 LEU 316 HD13 0.17 -0.04 -0.09 -0.04 0.93 0.92 1a5sB1 LEU 316 HD23 0.07 0.00 -0.03 -0.04 0.89 0.90 1a5sB1 ASN 317 H 0.05 0.44 -0.39 -0.55 8.53 8.08 1a5sB1 ASN 317 HA 0.17 0.28 0.50 -0.75 4.76 4.96 1a5sB1 ASN 317 HB2 0.03 -0.06 -0.00 -0.04 2.88 2.81 1a5sB1 ASN 317 HB3 -0.05 0.12 0.12 -0.04 2.79 2.93 1a5sB1 ASN 317 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.93 1a5sB1 ASN 317 HD22 -0.05 0.03 -0.03 -0.04 7.74 7.65 1a5sB1 SER 318 H 0.03 0.40 -0.04 -0.55 8.46 8.30 1a5sB1 SER 318 HA 0.05 0.03 0.35 -0.75 4.49 4.17 1a5sB1 SER 318 HB2 0.16 -0.05 0.11 -0.04 3.95 4.13 1a5sB1 SER 318 HB3 0.25 0.08 0.20 -0.04 3.93 4.43 1a5sB1 ILE 319 H -0.15 0.36 -0.32 -0.55 8.25 7.58 1a5sB1 ILE 319 HA -0.03 0.12 0.68 -0.75 4.18 4.20 1a5sB1 ILE 319 HB -0.08 -0.01 0.14 -0.04 1.89 1.90 1a5sB1 ILE 319 HG12 -0.44 0.16 0.09 -0.04 1.49 1.25 1a5sB1 ILE 319 HG13 -0.14 -0.07 -0.19 -0.04 1.21 0.77 1a5sB1 ILE 319 HG23 -0.24 0.01 -0.01 -0.04 0.93 0.64 1a5sB1 ILE 319 HD13 -0.18 -0.02 -0.03 -0.04 0.88 0.61 1a5sB1 GLY 320 H -0.02 0.53 -0.46 -0.55 8.43 7.93 1a5sB1 GLY 320 HA2 -0.01 0.07 0.35 -0.51 4.01 3.91 1a5sB1 GLY 320 HA3 -0.01 0.01 0.44 -0.51 4.01 3.94 1a5sB1 ARG 321 H -0.05 0.30 -0.05 -0.55 8.46 8.11 1a5sB1 ARG 321 HA -0.04 0.15 0.60 -0.75 4.34 4.29 1a5sB1 ARG 321 HB2 -0.04 -0.01 0.04 -0.04 1.90 1.86 1a5sB1 ARG 321 HB3 -0.04 -0.09 0.13 -0.04 1.80 1.76 1a5sB1 ARG 321 HG2 0.00 -0.11 -0.03 -0.04 1.67 1.49 1a5sB1 ARG 321 HG3 -0.06 -0.04 -0.21 -0.04 1.67 1.32 1a5sB1 ARG 321 HD2 -0.03 0.05 0.13 -0.04 3.22 3.33 1a5sB1 ARG 321 HD3 -0.00 -0.05 0.04 -0.04 3.22 3.16 1a5sB1 ALA 322 H -0.01 0.33 -0.06 -0.55 8.40 8.11 1a5sB1 ALA 322 HA -0.22 0.27 0.97 -0.75 4.34 4.60 1a5sB1 ALA 322 HB3 -0.11 -0.05 -0.15 -0.04 1.41 1.07 1a5sB1 ASP 323 H -0.33 0.67 0.38 -0.55 8.40 8.57 1a5sB1 ASP 323 HA -0.05 0.19 0.93 -0.75 4.63 4.95 1a5sB1 ASP 323 HB2 -0.15 -0.04 0.05 -0.04 2.71 2.53 1a5sB1 ASP 323 HB3 -0.07 -0.02 0.01 -0.04 2.70 2.58 1a5sB1 TYR 324 H 0.08 0.28 0.17 -0.55 8.29 8.27 1a5sB1 TYR 324 HA -0.04 0.35 1.15 -0.75 4.56 5.26 1a5sB1 TYR 324 HB2 -0.04 0.02 -0.00 -0.04 3.06 3.00 1a5sB1 TYR 324 HB3 -0.04 -0.05 -0.05 -0.04 2.98 2.80 1a5sB1 TYR 324 HD2 -0.03 0.01 -0.20 -0.04 7.15 6.89 1a5sB1 TYR 324 HE2 -0.03 -0.02 -0.22 -0.04 6.85 6.55 1a5sB1 VAL 325 H -0.04 0.64 0.43 -0.55 8.24 8.72 1a5sB1 VAL 325 HA 0.02 0.20 0.83 -0.75 4.13 4.42 1a5sB1 VAL 325 HB -0.07 -0.01 0.12 -0.04 2.12 2.12 1a5sB1 VAL 325 HG13 -0.11 0.02 -0.25 -0.04 0.97 0.59 1a5sB1 VAL 325 HG23 -0.63 0.00 -0.19 -0.04 0.95 0.10 1a5sB1 SER 326 H 0.04 0.26 0.19 -0.55 8.46 8.40 1a5sB1 SER 326 HA 0.05 0.36 0.97 -0.75 4.49 5.12 1a5sB1 SER 326 HB2 0.05 -0.08 -0.16 -0.04 3.95 3.72 1a5sB1 SER 326 HB3 0.07 0.03 -0.19 -0.04 3.93 3.80 1a5sB1 ILE 327 H 0.14 0.41 0.26 -0.55 8.25 8.51 1a5sB1 ILE 327 HA 0.08 0.21 0.86 -0.75 4.18 4.57 1a5sB1 ILE 327 HB 0.25 -0.06 0.05 -0.04 1.89 2.08 1a5sB1 ILE 327 HG12 0.12 -0.01 -0.39 -0.04 1.49 1.16 1a5sB1 ILE 327 HG13 0.12 0.23 -0.03 -0.04 1.21 1.49 1a5sB1 ILE 327 HG23 -0.07 0.00 -0.16 -0.04 0.93 0.66 1a5sB1 ILE 327 HD13 0.11 0.02 -0.06 -0.04 0.88 0.92 1a5sB1 THR 328 H 0.05 0.21 0.10 -0.55 8.28 8.09 1a5sB1 THR 328 HA 0.09 0.06 0.45 -0.75 4.39 4.23 1a5sB1 THR 328 HB 0.07 0.09 0.06 -0.04 4.32 4.50 1a5sB1 THR 328 HG23 0.05 0.05 -0.10 -0.04 1.22 1.17 1a5sB1 ASP 329 H 0.11 0.78 0.23 -0.55 8.40 8.96 1a5sB1 ASP 329 HA 0.03 -0.05 0.42 -0.75 4.63 4.27 1a5sB1 ASP 329 HB2 0.16 0.08 0.13 -0.04 2.71 3.04 1a5sB1 ASP 329 HB3 0.09 0.09 0.01 -0.04 2.70 2.85 1a5sB1 ASP 330 H 0.06 0.18 -0.08 -0.55 8.40 8.01 1a5sB1 ASP 330 HA 0.01 0.09 0.33 -0.75 4.63 4.31 1a5sB1 ASP 330 HB2 0.03 -0.02 0.03 -0.04 2.71 2.71 1a5sB1 ASP 330 HB3 0.02 0.10 -0.02 -0.04 2.70 2.75 1a5sB1 GLU 331 H 0.00 0.04 -0.37 -0.55 8.60 7.72 1a5sB1 GLU 331 HA -0.00 0.14 0.43 -0.75 4.29 4.10 1a5sB1 GLU 331 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.08 1a5sB1 GLU 331 HB3 0.00 0.07 -0.01 -0.04 1.99 2.01 1a5sB1 GLU 331 HG2 0.01 0.12 0.01 -0.04 2.34 2.44 1a5sB1 GLU 331 HG3 0.02 -0.09 0.02 -0.04 2.34 2.24 1a5sB1 ALA 332 H -0.14 0.56 -0.16 -0.55 8.40 8.11 1a5sB1 ALA 332 HA -0.15 0.07 0.22 -0.75 4.34 3.73 1a5sB1 ALA 332 HB3 -0.59 0.01 0.00 -0.04 1.41 0.79 1a5sB1 LEU 333 H -0.06 0.59 -0.09 -0.55 8.37 8.26 1a5sB1 LEU 333 HA -0.03 -0.02 0.41 -0.75 4.35 3.96 1a5sB1 LEU 333 HB2 -0.02 0.02 0.12 -0.04 1.64 1.73 1a5sB1 LEU 333 HB3 -0.00 0.08 -0.05 -0.04 1.64 1.62 1a5sB1 LEU 333 HG -0.08 -0.12 -0.01 -0.04 1.64 1.39 1a5sB1 LEU 333 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1a5sB1 LEU 333 HD23 -0.12 0.02 0.03 -0.04 0.89 0.77 1a5sB1 GLU 334 H 0.01 0.53 -0.20 -0.55 8.60 8.39 1a5sB1 GLU 334 HA 0.05 0.05 0.48 -0.75 4.29 4.12 1a5sB1 GLU 334 HB2 0.01 0.14 0.21 -0.04 2.09 2.41 1a5sB1 GLU 334 HB3 0.02 0.01 -0.06 -0.04 1.99 1.92 1a5sB1 GLU 334 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 1a5sB1 GLU 334 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 1a5sB1 ALA 335 H 0.03 0.47 -0.15 -0.55 8.40 8.20 1a5sB1 ALA 335 HA 0.03 0.08 0.45 -0.75 4.34 4.15 1a5sB1 ALA 335 HB3 0.02 0.00 0.05 -0.04 1.41 1.44 1a5sB1 PHE 336 H 0.18 0.38 -0.35 -0.55 8.34 8.00 1a5sB1 PHE 336 HA -0.00 -0.02 0.44 -0.75 4.62 4.28 1a5sB1 PHE 336 HB2 -0.01 -0.05 0.09 -0.04 3.15 3.14 1a5sB1 PHE 336 HB3 -0.01 0.25 0.23 -0.04 3.06 3.48 1a5sB1 PHE 336 HD2 -0.00 -0.00 -0.20 -0.04 7.28 7.03 1a5sB1 PHE 336 HE2 -0.01 0.03 -0.05 -0.04 7.38 7.31 1a5sB1 PHE 336 HZ -0.03 -0.01 -0.15 -0.04 7.32 7.09 1a5sB1 LYS 337 H 0.24 0.52 -0.01 -0.55 8.42 8.62 1a5sB1 LYS 337 HA 0.10 0.01 0.42 -0.75 4.32 4.10 1a5sB1 LYS 337 HB2 0.08 0.08 0.08 -0.04 1.87 2.07 1a5sB1 LYS 337 HB3 0.08 -0.01 0.07 -0.04 1.79 1.89 1a5sB1 LYS 337 HG2 0.22 -0.06 0.09 -0.04 1.46 1.67 1a5sB1 LYS 337 HG3 0.13 0.39 0.22 -0.04 1.46 2.16 1a5sB1 LYS 337 HD2 0.07 0.04 0.02 -0.04 1.69 1.77 1a5sB1 LYS 337 HD3 0.05 -0.04 -0.04 -0.04 1.68 1.61 1a5sB1 LYS 337 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.99 1a5sB1 LYS 337 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1a5sB1 THR 338 H 0.06 0.50 -0.25 -0.55 8.28 8.05 1a5sB1 THR 338 HA 0.14 0.05 0.40 -0.75 4.39 4.22 1a5sB1 THR 338 HB 0.04 0.01 0.12 -0.04 4.32 4.45 1a5sB1 THR 338 HG23 0.07 -0.01 -0.17 -0.04 1.22 1.07 1a5sB1 LEU 339 H -0.02 0.48 -0.22 -0.55 8.37 8.07 1a5sB1 LEU 339 HA 0.00 -0.00 0.48 -0.75 4.35 4.08 1a5sB1 LEU 339 HB2 -0.04 0.04 0.12 -0.04 1.64 1.73 1a5sB1 LEU 339 HB3 -0.14 0.12 0.16 -0.04 1.64 1.74 1a5sB1 LEU 339 HG -0.06 -0.01 -0.04 -0.04 1.64 1.49 1a5sB1 LEU 339 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1a5sB1 LEU 339 HD23 -0.06 -0.03 -0.10 -0.04 0.89 0.66 1a5sB1 CYS 340 H -0.15 0.43 -0.12 -0.55 8.50 8.11 1a5sB1 CYS 340 HA -0.14 -0.02 0.30 -0.75 4.58 3.96 1a5sB1 CYS 340 HB2 -0.11 0.11 0.20 -0.04 2.97 3.13 1a5sB1 CYS 340 HB3 -0.11 -0.02 -0.05 -0.04 2.97 2.74 1a5sB1 ARG 341 H -0.09 0.56 -0.01 -0.55 8.46 8.36 1a5sB1 ARG 341 HA -0.15 0.04 0.40 -0.75 4.34 3.88 1a5sB1 ARG 341 HB2 -0.13 0.13 0.15 -0.04 1.90 2.00 1a5sB1 ARG 341 HB3 -0.51 0.03 -0.02 -0.04 1.80 1.26 1a5sB1 ARG 341 HG2 -0.24 0.00 0.08 -0.04 1.67 1.47 1a5sB1 ARG 341 HG3 -0.12 -0.04 0.05 -0.04 1.67 1.52 1a5sB1 ARG 341 HD2 -0.21 0.01 -0.03 -0.04 3.22 2.96 1a5sB1 ARG 341 HD3 -0.09 -0.02 -0.00 -0.04 3.22 3.07 1a5sB1 HIS 342 H -0.04 0.32 -0.31 -0.55 8.41 7.84 1a5sB1 HIS 342 HA -0.03 0.29 1.13 -0.75 4.63 5.26 1a5sB1 HIS 342 HB2 -0.03 0.13 0.07 -0.04 3.26 3.39 1a5sB1 HIS 342 HB3 -0.03 -0.16 0.04 -0.04 3.20 3.00 1a5sB1 HIS 342 HD2 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1a5sB1 HIS 342 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.62 1a5sB1 GLU 343 H -0.01 0.43 0.06 -0.55 8.60 8.53 1a5sB1 GLU 343 HA -0.00 0.16 0.94 -0.75 4.29 4.64 1a5sB1 GLU 343 HB2 -0.02 0.09 0.08 -0.04 2.09 2.20 1a5sB1 GLU 343 HB3 -0.02 -0.02 0.12 -0.04 1.99 2.03 1a5sB1 GLU 343 HG2 0.03 -0.01 -0.27 -0.04 2.34 2.05 1a5sB1 GLU 343 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1a5sB1 GLY 344 H -0.05 0.32 0.08 -0.55 8.43 8.24 1a5sB1 GLY 344 HA2 -0.06 0.13 0.37 -0.51 4.01 3.93 1a5sB1 GLY 344 HA3 -0.04 0.03 0.37 -0.51 4.01 3.86 1a5sB1 ILE 345 H -0.08 0.32 -0.17 -0.55 8.25 7.77 1a5sB1 ILE 345 HA -0.06 0.16 0.78 -0.75 4.18 4.30 1a5sB1 ILE 345 HB -0.06 -0.05 -0.09 -0.04 1.89 1.66 1a5sB1 ILE 345 HG12 -0.03 0.08 -0.15 -0.04 1.49 1.36 1a5sB1 ILE 345 HG13 -0.03 0.24 -0.54 -0.04 1.21 0.83 1a5sB1 ILE 345 HG23 -0.04 -0.03 -0.26 -0.04 0.93 0.55 1a5sB1 ILE 345 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.69 1a5sB1 ILE 346 H -0.09 0.20 0.03 -0.55 8.25 7.83 1a5sB1 ILE 346 HA -0.37 0.24 0.71 -0.75 4.18 4.01 1a5sB1 ILE 346 HB -0.08 -0.10 0.12 -0.04 1.89 1.80 1a5sB1 ILE 346 HG12 -0.17 0.08 -0.11 -0.04 1.49 1.25 1a5sB1 ILE 346 HG13 -0.10 0.02 -0.13 -0.04 1.21 0.96 1a5sB1 ILE 346 HG23 -0.12 -0.03 -0.20 -0.04 0.93 0.55 1a5sB1 ILE 346 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.74 1a5sB1 PRO 347 HA -0.02 0.17 0.74 -0.51 4.44 4.82 1a5sB1 PRO 347 HB2 0.03 -0.05 -0.09 -0.04 2.28 2.13 1a5sB1 PRO 347 HB3 -0.05 0.06 -0.04 -0.04 2.02 1.95 1a5sB1 PRO 347 HG2 -0.09 -0.05 -0.03 -0.04 2.03 1.82 1a5sB1 PRO 347 HG3 -0.14 0.13 0.04 -0.04 2.03 2.02 1a5sB1 PRO 347 HD2 -1.07 0.07 0.22 -0.04 3.68 2.86 1a5sB1 PRO 347 HD3 -0.36 0.52 0.26 -0.04 3.65 4.03 1a5sB1 ALA 348 H 0.06 0.53 0.01 -0.55 8.40 8.46 1a5sB1 ALA 348 HA 0.15 0.09 0.23 -0.75 4.34 4.05 1a5sB1 ALA 348 HB3 0.08 -0.04 -0.10 -0.04 1.41 1.31 1a5sB1 LEU 349 H 0.11 0.17 0.13 -0.55 8.37 8.23 1a5sB1 LEU 349 HA 0.15 0.23 0.33 -0.75 4.35 4.30 1a5sB1 LEU 349 HB2 0.02 -0.09 0.12 -0.04 1.64 1.65 1a5sB1 LEU 349 HB3 0.04 -0.05 -0.08 -0.04 1.64 1.50 1a5sB1 LEU 349 HG -0.25 0.07 0.04 -0.04 1.64 1.46 1a5sB1 LEU 349 HD13 -0.12 0.01 -0.07 -0.04 0.93 0.71 1a5sB1 LEU 349 HD23 -0.18 0.02 -0.06 -0.04 0.89 0.63 1a5sB1 GLU 350 H 0.09 0.02 -0.36 -0.55 8.60 7.81 1a5sB1 GLU 350 HA 0.09 0.11 0.35 -0.75 4.29 4.08 1a5sB1 GLU 350 HB2 0.06 -0.05 0.04 -0.04 2.09 2.10 1a5sB1 GLU 350 HB3 0.02 0.05 -0.10 -0.04 1.99 1.92 1a5sB1 GLU 350 HG2 0.01 0.08 -0.14 -0.04 2.34 2.25 1a5sB1 GLU 350 HG3 -0.01 0.01 -0.15 -0.04 2.34 2.14 1a5sB1 SER 351 H 0.08 0.08 -0.13 -0.55 8.46 7.94 1a5sB1 SER 351 HA 0.05 0.01 0.46 -0.75 4.49 4.25 1a5sB1 SER 351 HB2 0.05 0.20 -0.01 -0.04 3.95 4.15 1a5sB1 SER 351 HB3 0.03 0.06 0.29 -0.04 3.93 4.27 1a5sB1 SER 352 H 0.14 0.31 -0.66 -0.55 8.46 7.70 1a5sB1 SER 352 HA 0.07 0.07 0.29 -0.75 4.49 4.17 1a5sB1 SER 352 HB2 0.09 0.16 0.02 -0.04 3.95 4.18 1a5sB1 SER 352 HB3 0.07 0.19 0.02 -0.04 3.93 4.17 1a5sB1 HIS 353 H 0.24 0.44 -0.36 -0.55 8.41 8.19 1a5sB1 HIS 353 HA 0.04 0.03 0.34 -0.75 4.63 4.28 1a5sB1 HIS 353 HB2 0.01 0.15 0.14 -0.04 3.26 3.53 1a5sB1 HIS 353 HB3 0.02 0.01 -0.12 -0.04 3.20 3.06 1a5sB1 HIS 353 HD2 0.01 0.06 0.06 -0.04 6.97 7.06 1a5sB1 HIS 353 HE1 -0.04 -0.16 -0.02 -0.04 7.75 7.49 1a5sB1 ALA 354 H 0.11 0.17 -0.24 -0.55 8.40 7.90 1a5sB1 ALA 354 HA 0.09 0.08 0.26 -0.75 4.34 4.02 1a5sB1 ALA 354 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 1a5sB1 LEU 355 H 0.06 0.41 -0.16 -0.55 8.37 8.13 1a5sB1 LEU 355 HA 0.03 0.04 0.31 -0.75 4.35 3.98 1a5sB1 LEU 355 HB2 0.04 -0.00 0.05 -0.04 1.64 1.68 1a5sB1 LEU 355 HB3 0.03 0.08 0.00 -0.04 1.64 1.71 1a5sB1 LEU 355 HG 0.01 -0.04 -0.08 -0.04 1.64 1.49 1a5sB1 LEU 355 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 1a5sB1 LEU 355 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 1a5sB1 ALA 356 H 0.04 0.74 -0.13 -0.55 8.40 8.50 1a5sB1 ALA 356 HA 0.01 0.04 0.30 -0.75 4.34 3.94 1a5sB1 ALA 356 HB3 0.00 0.01 -0.07 -0.04 1.41 1.31 1a5sB1 HIS 357 H 0.14 0.39 -0.40 -0.55 8.41 7.99 1a5sB1 HIS 357 HA 0.01 0.03 0.37 -0.75 4.63 4.28 1a5sB1 HIS 357 HB2 0.03 -0.03 -0.03 -0.04 3.26 3.20 1a5sB1 HIS 357 HB3 0.02 0.10 -0.01 -0.04 3.20 3.27 1a5sB1 HIS 357 HD2 -0.01 0.02 -0.25 -0.04 6.97 6.68 1a5sB1 HIS 357 HE1 0.00 0.04 -0.08 -0.04 7.75 7.67 1a5sB1 ALA 358 H 0.06 0.43 -0.19 -0.55 8.40 8.17 1a5sB1 ALA 358 HA -0.06 0.03 0.31 -0.75 4.34 3.86 1a5sB1 ALA 358 HB3 0.01 0.02 -0.01 -0.04 1.41 1.40 1a5sB1 LEU 359 H -0.02 0.51 -0.30 -0.55 8.37 8.01 1a5sB1 LEU 359 HA -0.04 0.06 0.36 -0.75 4.35 3.98 1a5sB1 LEU 359 HB2 -0.02 0.06 0.09 -0.04 1.64 1.74 1a5sB1 LEU 359 HB3 -0.03 -0.01 -0.07 -0.04 1.64 1.48 1a5sB1 LEU 359 HG -0.03 0.05 -0.04 -0.04 1.64 1.59 1a5sB1 LEU 359 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.74 1a5sB1 LEU 359 HD23 -0.00 -0.02 -0.13 -0.04 0.89 0.69 1a5sB1 LYS 360 H -0.10 0.40 -0.26 -0.55 8.42 7.90 1a5sB1 LYS 360 HA -0.06 0.00 0.42 -0.75 4.32 3.92 1a5sB1 LYS 360 HB2 -0.07 0.03 0.14 -0.04 1.87 1.93 1a5sB1 LYS 360 HB3 -0.27 0.10 0.10 -0.04 1.79 1.68 1a5sB1 LYS 360 HG2 -0.06 0.01 -0.05 -0.04 1.46 1.32 1a5sB1 LYS 360 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 1a5sB1 LYS 360 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1a5sB1 LYS 360 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 1a5sB1 LYS 360 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1a5sB1 LYS 360 HE3 0.05 -0.02 -0.03 -0.04 2.99 2.94 1a5sB1 MET 361 H -0.27 0.56 -0.09 -0.55 8.47 8.12 1a5sB1 MET 361 HA -0.13 0.01 0.32 -0.75 4.52 3.96 1a5sB1 MET 361 HB2 -0.13 0.10 0.03 -0.04 2.15 2.11 1a5sB1 MET 361 HB3 -0.09 0.01 -0.08 -0.04 2.03 1.83 1a5sB1 MET 361 HG2 -0.17 -0.02 -0.06 -0.04 2.63 2.34 1a5sB1 MET 361 HG3 -0.65 0.10 -0.02 -0.04 2.56 1.94 1a5sB1 MET 361 HE3 -0.01 0.01 -0.14 -0.04 2.10 1.92 1a5sB1 MET 362 H -0.08 0.32 -0.49 -0.55 8.47 7.67 1a5sB1 MET 362 HA -0.04 0.10 0.35 -0.75 4.52 4.17 1a5sB1 MET 362 HB2 -0.04 -0.04 -0.00 -0.04 2.15 2.02 1a5sB1 MET 362 HB3 -0.05 0.07 0.12 -0.04 2.03 2.12 1a5sB1 MET 362 HG2 -0.04 0.04 -0.33 -0.04 2.63 2.26 1a5sB1 MET 362 HG3 -0.04 -0.08 -0.02 -0.04 2.56 2.37 1a5sB1 MET 362 HE3 -0.05 0.02 -0.01 -0.04 2.10 2.01 1a5sB1 ARG 363 H -0.05 0.68 0.03 -0.55 8.46 8.56 1a5sB1 ARG 363 HA -0.03 0.06 0.37 -0.75 4.34 3.98 1a5sB1 ARG 363 HB2 -0.04 -0.01 0.13 -0.04 1.90 1.94 1a5sB1 ARG 363 HB3 -0.03 -0.06 -0.01 -0.04 1.80 1.67 1a5sB1 ARG 363 HG2 -0.03 -0.01 0.01 -0.04 1.67 1.60 1a5sB1 ARG 363 HG3 -0.04 0.06 0.07 -0.04 1.67 1.72 1a5sB1 ARG 363 HD2 -0.03 -0.03 -0.16 -0.04 3.22 2.96 1a5sB1 ARG 363 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.05 1a5sB1 GLU 364 H -0.05 0.59 -0.19 -0.55 8.60 8.40 1a5sB1 GLU 364 HA -0.02 -0.02 0.40 -0.75 4.29 3.89 1a5sB1 GLU 364 HB2 -0.04 0.13 0.05 -0.04 2.09 2.19 1a5sB1 GLU 364 HB3 -0.02 -0.07 -0.01 -0.04 1.99 1.84 1a5sB1 GLU 364 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.23 1a5sB1 GLU 364 HG3 -0.04 0.10 0.07 -0.04 2.34 2.43 1a5sB1 GLN 365 H -0.03 0.34 -0.49 -0.55 8.47 7.74 1a5sB1 GLN 365 HA -0.02 0.11 0.78 -0.75 4.36 4.48 1a5sB1 GLN 365 HB2 -0.02 0.06 0.18 -0.04 2.15 2.33 1a5sB1 GLN 365 HB3 -0.02 -0.08 0.11 -0.04 2.02 1.99 1a5sB1 GLN 365 HG2 -0.02 0.14 -0.32 -0.04 2.40 2.17 1a5sB1 GLN 365 HG3 -0.03 -0.04 -0.33 -0.04 2.39 1.95 1a5sB1 GLN 365 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.85 1a5sB1 GLN 365 HE22 -0.02 0.08 -0.02 -0.04 7.69 7.69 1a5sB1 PRO 366 HA -0.03 0.09 0.49 -0.51 4.44 4.48 1a5sB1 PRO 366 HB2 -0.02 0.05 0.07 -0.04 2.28 2.34 1a5sB1 PRO 366 HB3 -0.03 0.05 0.13 -0.04 2.02 2.14 1a5sB1 PRO 366 HG2 -0.02 -0.08 0.04 -0.04 2.03 1.94 1a5sB1 PRO 366 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1a5sB1 PRO 366 HD2 -0.02 0.09 -0.09 -0.04 3.68 3.62 1a5sB1 PRO 366 HD3 -0.02 0.56 -0.32 -0.04 3.65 3.82 1a5sB1 GLU 367 H -0.02 0.09 -0.40 -0.55 8.60 7.73 1a5sB1 GLU 367 HA -0.01 0.15 0.66 -0.75 4.29 4.33 1a5sB1 GLU 367 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 1a5sB1 GLU 367 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.90 1a5sB1 GLU 367 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1a5sB1 GLU 367 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 1a5sB1 LYS 368 H -0.02 0.56 -0.21 -0.55 8.42 8.19 1a5sB1 LYS 368 HA -0.01 0.02 0.61 -0.75 4.32 4.18 1a5sB1 LYS 368 HB2 -0.02 -0.10 0.08 -0.04 1.87 1.80 1a5sB1 LYS 368 HB3 -0.02 0.19 0.14 -0.04 1.79 2.06 1a5sB1 LYS 368 HG2 -0.02 0.03 -0.45 -0.04 1.46 0.98 1a5sB1 LYS 368 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.34 1a5sB1 LYS 368 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 1a5sB1 LYS 368 HD3 -0.02 0.00 -0.09 -0.04 1.68 1.53 1a5sB1 LYS 368 HE2 -0.01 0.05 -0.08 -0.04 2.99 2.91 1a5sB1 LYS 368 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1a5sB1 GLU 369 H -0.01 0.11 0.16 -0.55 8.60 8.32 1a5sB1 GLU 369 HA -0.01 0.27 0.59 -0.75 4.29 4.39 1a5sB1 GLU 369 HB2 -0.01 0.01 0.13 -0.04 2.09 2.18 1a5sB1 GLU 369 HB3 -0.00 -0.06 0.21 -0.04 1.99 2.09 1a5sB1 GLU 369 HG2 0.00 -0.03 -0.16 -0.04 2.34 2.11 1a5sB1 GLU 369 HG3 -0.00 0.09 0.04 -0.04 2.34 2.43 1a5sB1 GLN 370 H -0.01 0.48 0.22 -0.55 8.47 8.61 1a5sB1 GLN 370 HA -0.01 0.13 0.73 -0.75 4.36 4.46 1a5sB1 GLN 370 HB2 -0.01 -0.08 -0.15 -0.04 2.15 1.87 1a5sB1 GLN 370 HB3 -0.02 0.09 -0.18 -0.04 2.02 1.87 1a5sB1 GLN 370 HG2 -0.02 0.24 -0.28 -0.04 2.40 2.30 1a5sB1 GLN 370 HG3 -0.02 -0.13 -0.09 -0.04 2.39 2.11 1a5sB1 GLN 370 HE21 -0.04 0.14 -0.42 -0.04 6.97 6.61 1a5sB1 GLN 370 HE22 -0.03 0.03 -0.19 -0.04 7.69 7.45 1a5sB1 LEU 371 H -0.00 0.19 0.14 -0.55 8.37 8.16 1a5sB1 LEU 371 HA 0.05 0.24 0.94 -0.75 4.35 4.83 1a5sB1 LEU 371 HB2 0.03 0.07 0.03 -0.04 1.64 1.73 1a5sB1 LEU 371 HB3 0.00 -0.10 0.26 -0.04 1.64 1.76 1a5sB1 LEU 371 HG 0.01 -0.11 -0.14 -0.04 1.64 1.36 1a5sB1 LEU 371 HD13 0.17 0.05 -0.03 -0.04 0.93 1.08 1a5sB1 LEU 371 HD23 0.01 0.05 -0.18 -0.04 0.89 0.74 1a5sB1 LEU 372 H 0.04 0.69 0.29 -0.55 8.37 8.84 1a5sB1 LEU 372 HA -0.01 0.25 1.04 -0.75 4.35 4.88 1a5sB1 LEU 372 HB2 0.01 0.07 0.01 -0.04 1.64 1.68 1a5sB1 LEU 372 HB3 0.02 -0.09 -0.12 -0.04 1.64 1.41 1a5sB1 LEU 372 HG -0.00 -0.04 -0.12 -0.04 1.64 1.44 1a5sB1 LEU 372 HD13 -0.02 0.01 -0.30 -0.04 0.93 0.58 1a5sB1 LEU 372 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.68 1a5sB1 VAL 373 H -0.01 0.53 0.36 -0.55 8.24 8.56 1a5sB1 VAL 373 HA 0.09 0.21 1.05 -0.75 4.13 4.73 1a5sB1 VAL 373 HB -0.06 -0.02 0.20 -0.04 2.12 2.20 1a5sB1 VAL 373 HG13 0.04 -0.03 -0.21 -0.04 0.97 0.73 1a5sB1 VAL 373 HG23 -0.04 0.02 -0.18 -0.04 0.95 0.71 1a5sB1 VAL 374 H 0.06 0.74 0.37 -0.55 8.24 8.86 1a5sB1 VAL 374 HA 0.04 0.19 0.97 -0.75 4.13 4.58 1a5sB1 VAL 374 HB 0.04 0.05 0.07 -0.04 2.12 2.24 1a5sB1 VAL 374 HG13 0.03 -0.06 -0.32 -0.04 0.97 0.58 1a5sB1 VAL 374 HG23 0.04 0.01 -0.16 -0.04 0.95 0.79 1a5sB1 ASN 375 H 0.03 0.51 0.30 -0.55 8.53 8.82 1a5sB1 ASN 375 HA 0.03 0.13 0.85 -0.75 4.76 5.01 1a5sB1 ASN 375 HB2 0.01 0.19 0.13 -0.04 2.88 3.17 1a5sB1 ASN 375 HB3 -0.04 -0.21 0.31 -0.04 2.79 2.80 1a5sB1 ASN 375 HD21 -0.09 0.02 -0.00 -0.04 7.03 6.92 1a5sB1 ASN 375 HD22 -0.13 -0.06 -0.09 -0.04 7.74 7.42 1a5sB1 LEU 376 H 0.02 0.53 0.22 -0.55 8.37 8.60 1a5sB1 LEU 376 HA 0.02 0.01 0.64 -0.75 4.35 4.26 1a5sB1 LEU 376 HB2 0.02 0.08 0.04 -0.04 1.64 1.74 1a5sB1 LEU 376 HB3 0.02 -0.08 0.27 -0.04 1.64 1.81 1a5sB1 LEU 376 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 1a5sB1 LEU 376 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 1a5sB1 LEU 376 HD23 -0.00 0.02 -0.11 -0.04 0.89 0.76 1a5sB1 SER 377 H -0.01 0.34 0.16 -0.55 8.46 8.41 1a5sB1 SER 377 HA -0.00 0.09 0.29 -0.75 4.49 4.11 1a5sB1 SER 377 HB2 -0.07 -0.09 0.12 -0.04 3.95 3.86 1a5sB1 SER 377 HB3 -0.20 0.08 0.14 -0.04 3.93 3.91 1a5sB1 GLY 378 H 0.05 0.09 -0.21 -0.55 8.43 7.81 1a5sB1 GLY 378 HA2 0.06 0.34 0.62 -0.51 4.01 4.52 1a5sB1 GLY 378 HA3 0.07 -0.05 0.43 -0.51 4.01 3.95 1a5sB1 ARG 379 H 0.03 0.60 0.42 -0.55 8.46 8.96 1a5sB1 ARG 379 HA 0.01 0.24 0.93 -0.75 4.34 4.77 1a5sB1 ARG 379 HB2 0.00 -0.08 0.15 -0.04 1.90 1.92 1a5sB1 ARG 379 HB3 0.00 0.11 0.17 -0.04 1.80 2.03 1a5sB1 ARG 379 HG2 0.01 0.22 0.33 -0.04 1.67 2.19 1a5sB1 ARG 379 HG3 0.01 -0.15 0.24 -0.04 1.67 1.74 1a5sB1 ARG 379 HD2 -0.00 -0.07 0.06 -0.04 3.22 3.17 1a5sB1 ARG 379 HD3 0.00 0.19 0.10 -0.04 3.22 3.47 1a5sB1 GLY 380 H 0.01 0.73 -0.20 -0.55 8.43 8.42 1a5sB1 GLY 380 HA2 0.12 -0.05 0.51 -0.51 4.01 4.07 1a5sB1 GLY 380 HA3 0.23 0.35 -0.08 -0.51 4.01 4.00 1a5sB1 ASP 381 H 0.02 0.21 -0.29 -0.55 8.40 7.79 1a5sB1 ASP 381 HA -0.03 0.13 0.38 -0.75 4.63 4.36 1a5sB1 ASP 381 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 1a5sB1 ASP 381 HB3 -0.01 0.08 0.02 -0.04 2.70 2.75 1a5sB1 LYS 382 H 0.03 0.12 -0.24 -0.55 8.42 7.77 1a5sB1 LYS 382 HA 0.05 0.14 0.40 -0.75 4.32 4.15 1a5sB1 LYS 382 HB2 0.04 0.01 0.07 -0.04 1.87 1.95 1a5sB1 LYS 382 HB3 0.03 0.07 0.09 -0.04 1.79 1.94 1a5sB1 LYS 382 HG2 0.04 0.01 0.07 -0.04 1.46 1.54 1a5sB1 LYS 382 HG3 0.04 -0.06 -0.07 -0.04 1.46 1.33 1a5sB1 LYS 382 HD2 0.02 -0.02 0.01 -0.04 1.69 1.67 1a5sB1 LYS 382 HD3 0.03 0.14 0.06 -0.04 1.68 1.87 1a5sB1 LYS 382 HE2 0.04 -0.09 0.02 -0.04 2.99 2.91 1a5sB1 LYS 382 HE3 0.05 0.12 0.05 -0.04 2.99 3.16 1a5sB1 ASP 383 H 0.05 0.34 -0.42 -0.55 8.40 7.82 1a5sB1 ASP 383 HA 0.01 0.12 0.77 -0.75 4.63 4.77 1a5sB1 ASP 383 HB2 0.04 0.22 0.07 -0.04 2.71 3.00 1a5sB1 ASP 383 HB3 -0.13 -0.02 0.16 -0.04 2.70 2.68 1a5sB1 ILE 384 H -0.11 0.42 -0.30 -0.55 8.25 7.70 1a5sB1 ILE 384 HA -0.02 0.06 0.30 -0.75 4.18 3.77 1a5sB1 ILE 384 HB -0.37 0.31 0.21 -0.04 1.89 2.00 1a5sB1 ILE 384 HG12 -0.15 0.00 0.03 -0.04 1.49 1.33 1a5sB1 ILE 384 HG13 -0.11 0.03 0.01 -0.04 1.21 1.10 1a5sB1 ILE 384 HG23 -0.95 -0.03 -0.14 -0.04 0.93 -0.23 1a5sB1 ILE 384 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.81 1a5sB1 PHE 385 H -0.41 0.14 -0.16 -0.55 8.34 7.36 1a5sB1 PHE 385 HA 0.06 0.15 0.45 -0.75 4.62 4.54 1a5sB1 PHE 385 HB2 0.02 -0.04 0.12 -0.04 3.15 3.21 1a5sB1 PHE 385 HB3 0.04 0.05 0.04 -0.04 3.06 3.15 1a5sB1 PHE 385 HD2 -0.02 0.03 0.04 -0.04 7.28 7.30 1a5sB1 PHE 385 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 1a5sB1 PHE 385 HZ 0.01 0.02 0.01 -0.04 7.32 7.31 1a5sB1 THR 386 H 0.14 0.10 -0.06 -0.55 8.28 7.91 1a5sB1 THR 386 HA 0.08 0.06 0.42 -0.75 4.39 4.19 1a5sB1 THR 386 HB 0.01 0.01 0.08 -0.04 4.32 4.38 1a5sB1 THR 386 HG23 0.06 -0.00 0.14 -0.04 1.22 1.39 1a5sB1 VAL 387 H -0.09 0.60 -0.09 -0.55 8.24 8.11 1a5sB1 VAL 387 HA -0.14 -0.02 0.36 -0.75 4.13 3.57 1a5sB1 VAL 387 HB -0.18 0.13 -0.04 -0.04 2.12 1.98 1a5sB1 VAL 387 HG13 -0.33 -0.01 0.03 -0.04 0.97 0.63 1a5sB1 VAL 387 HG23 -0.84 0.02 0.03 -0.04 0.95 0.12 1a5sB1 HIS 388 H 0.12 0.11 -0.97 -0.55 8.41 7.12 1a5sB1 HIS 388 HA 0.02 0.02 0.54 -0.75 4.63 4.44 1a5sB1 HIS 388 HB2 0.03 0.09 0.18 -0.04 3.26 3.52 1a5sB1 HIS 388 HB3 0.09 0.30 0.32 -0.04 3.20 3.86 1a5sB1 HIS 388 HD2 0.10 -0.05 -0.07 -0.04 6.97 6.91 1a5sB1 HIS 388 HE1 0.04 -0.02 0.01 -0.04 7.75 7.73 1a5sB1 ASP 389 H 0.06 0.29 -0.07 -0.55 8.40 8.14 1a5sB1 ASP 389 HA -0.14 0.13 0.49 -0.75 4.63 4.36 1a5sB1 ASP 389 HB2 0.02 0.01 0.14 -0.04 2.71 2.84 1a5sB1 ASP 389 HB3 -0.00 -0.04 0.08 -0.04 2.70 2.69