============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 4 0.840 39.422 25.160 24.714 -99.200 -91.000 PHE 8 1.000 34.403 24.066 20.620 -99.200 -91.000 PHE 19 1.000 38.812 34.128 13.442 -99.200 -91.000 PHE 22 1.000 50.127 31.119 16.776 -99.200 -91.000 PHE 54 1.000 62.316 25.334 21.553 -99.200 -91.000 PHE 72 1.000 63.186 33.733 20.632 -99.200 -91.000 PHE 82 1.000 53.258 29.525 32.059 -99.200 -91.000 HIS 92 0.900 39.757 39.805 27.950 -99.200 -91.000 TYR 102 0.840 57.666 24.143 18.514 -99.200 -91.000 PHE 107 1.000 62.102 16.224 29.623 -99.200 -91.000 PHE 114 1.000 54.173 24.303 29.970 -99.200 -91.000 TYR 115 0.840 51.012 19.967 30.451 -99.200 -91.000 PHE 139 1.000 55.342 15.907 26.640 -99.200 -91.000 HIS 146 0.900 48.965 19.552 37.445 -99.200 -91.000 PHE 152 1.000 47.234 14.496 21.888 -99.200 -91.000 TYR 169 0.840 46.019 8.553 23.071 -99.200 -91.000 TYR 173 0.840 41.406 23.627 19.931 -99.200 -91.000 TYR 175 0.840 45.739 23.391 14.891 -99.200 -91.000 HIS 181 0.900 33.063 12.720 3.057 -99.200 -91.000 HIS 182 0.900 38.148 9.235 6.185 -99.200 -91.000 TYR 190 0.840 36.637 6.522 14.968 -99.200 -91.000 HIS 191 0.900 31.092 8.836 20.756 -99.200 -91.000 PHE 199 1.000 46.289 23.698 4.611 -99.200 -91.000 PHE 245 1.000 42.003 38.094 9.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5aA1 MET 1 HA 0.18 -0.08 0.17 -0.75 4.52 4.04 1a5aA1 MET 1 HB2 0.09 0.28 -0.10 -0.04 2.15 2.38 1a5aA1 MET 1 HB3 0.08 -0.26 0.20 -0.04 2.03 2.00 1a5aA1 MET 1 HG2 0.06 0.01 -0.02 -0.04 2.63 2.64 1a5aA1 MET 1 HG3 0.09 -0.06 -0.10 -0.04 2.56 2.45 1a5aA1 MET 1 HE3 0.05 0.05 -0.21 -0.04 2.10 1.94 1a5aA1 GLU 2 H 0.08 0.22 0.12 -0.55 8.60 8.48 1a5aA1 GLU 2 HA 0.09 -0.03 0.33 -0.75 4.29 3.93 1a5aA1 GLU 2 HB2 0.05 0.02 0.16 -0.04 2.09 2.29 1a5aA1 GLU 2 HB3 0.04 0.08 0.12 -0.04 1.99 2.19 1a5aA1 GLU 2 HG2 0.03 0.03 0.00 -0.04 2.34 2.36 1a5aA1 GLU 2 HG3 0.03 -0.02 -0.15 -0.04 2.34 2.16 1a5aA1 ARG 3 H 0.02 0.25 -0.16 -0.55 8.46 8.01 1a5aA1 ARG 3 HA -0.04 0.02 0.38 -0.75 4.34 3.95 1a5aA1 ARG 3 HB2 -0.17 -0.04 0.03 -0.04 1.90 1.67 1a5aA1 ARG 3 HB3 -0.18 0.22 0.00 -0.04 1.80 1.81 1a5aA1 ARG 3 HG2 -0.04 -0.03 0.07 -0.04 1.67 1.62 1a5aA1 ARG 3 HG3 -0.03 -0.08 0.04 -0.04 1.67 1.56 1a5aA1 ARG 3 HD2 -0.07 -0.06 -0.10 -0.04 3.22 2.95 1a5aA1 ARG 3 HD3 -0.08 0.12 -0.41 -0.04 3.22 2.81 1a5aA1 TYR 4 H 0.12 0.47 -0.20 -0.55 8.29 8.14 1a5aA1 TYR 4 HA -0.12 0.06 0.45 -0.75 4.56 4.19 1a5aA1 TYR 4 HB2 0.12 0.19 0.20 -0.04 3.06 3.53 1a5aA1 TYR 4 HB3 0.25 0.09 0.04 -0.04 2.98 3.32 1a5aA1 TYR 4 HD2 0.02 0.13 -0.01 -0.04 7.15 7.24 1a5aA1 TYR 4 HE2 0.13 -0.03 -0.26 -0.04 6.85 6.66 1a5aA1 GLU 5 H 0.20 0.23 -0.06 -0.55 8.60 8.42 1a5aA1 GLU 5 HA 0.23 0.03 0.36 -0.75 4.29 4.17 1a5aA1 GLU 5 HB2 0.14 -0.02 0.12 -0.04 2.09 2.29 1a5aA1 GLU 5 HB3 0.10 0.12 0.21 -0.04 1.99 2.38 1a5aA1 GLU 5 HG2 0.10 -0.03 -0.06 -0.04 2.34 2.32 1a5aA1 GLU 5 HG3 0.10 0.00 0.03 -0.04 2.34 2.43 1a5aA1 ASN 6 H 0.05 0.53 -0.11 -0.55 8.53 8.46 1a5aA1 ASN 6 HA 0.04 -0.03 0.34 -0.75 4.76 4.35 1a5aA1 ASN 6 HB2 -0.01 0.17 0.08 -0.04 2.88 3.08 1a5aA1 ASN 6 HB3 0.00 -0.05 0.06 -0.04 2.79 2.76 1a5aA1 ASN 6 HD21 0.02 -0.06 -0.05 -0.04 7.03 6.90 1a5aA1 ASN 6 HD22 0.00 0.05 -0.04 -0.04 7.74 7.71 1a5aA1 LEU 7 H -0.05 0.42 -0.27 -0.55 8.37 7.93 1a5aA1 LEU 7 HA -0.08 0.02 0.55 -0.75 4.35 4.08 1a5aA1 LEU 7 HB2 -0.21 0.14 0.19 -0.04 1.64 1.73 1a5aA1 LEU 7 HB3 -0.37 0.04 0.27 -0.04 1.64 1.54 1a5aA1 LEU 7 HG -0.31 -0.08 -0.22 -0.04 1.64 1.00 1a5aA1 LEU 7 HD13 -0.12 -0.01 0.08 -0.04 0.93 0.83 1a5aA1 LEU 7 HD23 -0.38 -0.02 -0.08 -0.04 0.89 0.37 1a5aA1 PHE 8 H -0.04 0.74 0.10 -0.55 8.34 8.59 1a5aA1 PHE 8 HA 0.04 0.03 0.38 -0.75 4.62 4.31 1a5aA1 PHE 8 HB2 0.07 0.11 0.14 -0.04 3.15 3.43 1a5aA1 PHE 8 HB3 0.05 -0.05 0.08 -0.04 3.06 3.09 1a5aA1 PHE 8 HD2 0.09 0.02 -0.01 -0.04 7.28 7.34 1a5aA1 PHE 8 HE2 0.08 0.13 -0.06 -0.04 7.38 7.49 1a5aA1 PHE 8 HZ -0.05 -0.09 -0.19 -0.04 7.32 6.95 1a5aA1 ALA 9 H 0.12 0.39 -0.39 -0.55 8.40 7.98 1a5aA1 ALA 9 HA 0.09 0.04 0.55 -0.75 4.34 4.26 1a5aA1 ALA 9 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1a5aA1 GLN 10 H 0.03 0.59 0.00 -0.55 8.47 8.54 1a5aA1 GLN 10 HA 0.02 -0.05 0.36 -0.75 4.36 3.94 1a5aA1 GLN 10 HB2 0.00 0.26 0.28 -0.04 2.15 2.65 1a5aA1 GLN 10 HB3 -0.00 0.04 0.04 -0.04 2.02 2.05 1a5aA1 GLN 10 HG2 0.01 -0.05 0.07 -0.04 2.40 2.38 1a5aA1 GLN 10 HG3 -0.00 -0.00 0.04 -0.04 2.39 2.39 1a5aA1 GLN 10 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 1a5aA1 GLN 10 HE22 0.01 -0.02 0.08 -0.04 7.69 7.73 1a5aA1 LEU 11 H 0.05 0.55 -0.27 -0.55 8.37 8.15 1a5aA1 LEU 11 HA 0.03 0.00 0.38 -0.75 4.35 4.01 1a5aA1 LEU 11 HB2 0.15 0.04 0.12 -0.04 1.64 1.91 1a5aA1 LEU 11 HB3 0.09 0.24 -0.04 -0.04 1.64 1.89 1a5aA1 LEU 11 HG -0.02 0.21 -0.02 -0.04 1.64 1.78 1a5aA1 LEU 11 HD13 0.03 -0.04 -0.18 -0.04 0.93 0.70 1a5aA1 LEU 11 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 1a5aA1 ASN 12 H 0.08 0.45 -0.17 -0.55 8.53 8.34 1a5aA1 ASN 12 HA 0.04 0.05 0.46 -0.75 4.76 4.56 1a5aA1 ASN 12 HB2 0.06 0.09 0.20 -0.04 2.88 3.19 1a5aA1 ASN 12 HB3 0.05 0.08 0.21 -0.04 2.79 3.09 1a5aA1 ASN 12 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.93 1a5aA1 ASN 12 HD22 0.03 -0.00 0.00 -0.04 7.74 7.73 1a5aA1 ASP 13 H 0.03 0.49 -0.16 -0.55 8.40 8.22 1a5aA1 ASP 13 HA 0.02 0.00 0.47 -0.75 4.63 4.36 1a5aA1 ASP 13 HB2 0.02 0.14 0.12 -0.04 2.71 2.95 1a5aA1 ASP 13 HB3 0.02 -0.08 0.05 -0.04 2.70 2.64 1a5aA1 ARG 14 H 0.02 0.43 -0.28 -0.55 8.46 8.08 1a5aA1 ARG 14 HA 0.01 0.03 0.61 -0.75 4.34 4.23 1a5aA1 ARG 14 HB2 0.02 0.12 0.14 -0.04 1.90 2.14 1a5aA1 ARG 14 HB3 0.01 -0.09 0.13 -0.04 1.80 1.81 1a5aA1 ARG 14 HG2 0.01 -0.09 0.02 -0.04 1.67 1.57 1a5aA1 ARG 14 HG3 0.01 0.09 0.05 -0.04 1.67 1.77 1a5aA1 ARG 14 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 1a5aA1 ARG 14 HD3 0.00 -0.08 -0.01 -0.04 3.22 3.09 1a5aA1 ARG 15 H 0.02 0.17 -0.78 -0.55 8.46 7.32 1a5aA1 ARG 15 HA 0.02 0.05 0.34 -0.75 4.34 4.00 1a5aA1 ARG 15 HB2 0.01 -0.01 -0.30 -0.04 1.90 1.56 1a5aA1 ARG 15 HB3 0.01 -0.09 0.23 -0.04 1.80 1.91 1a5aA1 ARG 15 HG2 0.01 -0.03 0.09 -0.04 1.67 1.70 1a5aA1 ARG 15 HG3 0.01 0.11 0.09 -0.04 1.67 1.84 1a5aA1 ARG 15 HD2 0.00 -0.04 0.04 -0.04 3.22 3.19 1a5aA1 ARG 15 HD3 0.00 -0.06 0.03 -0.04 3.22 3.15 1a5aA1 GLU 16 H 0.03 0.58 -0.06 -0.55 8.60 8.60 1a5aA1 GLU 16 HA 0.02 0.15 1.03 -0.75 4.29 4.74 1a5aA1 GLU 16 HB2 0.01 0.09 -0.05 -0.04 2.09 2.10 1a5aA1 GLU 16 HB3 0.01 -0.11 -0.02 -0.04 1.99 1.83 1a5aA1 GLU 16 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 1a5aA1 GLU 16 HG3 0.03 0.04 -0.21 -0.04 2.34 2.16 1a5aA1 GLY 17 H 0.03 0.49 0.24 -0.55 8.43 8.64 1a5aA1 GLY 17 HA2 0.08 0.26 0.84 -0.51 4.01 4.68 1a5aA1 GLY 17 HA3 0.05 -0.06 0.28 -0.51 4.01 3.77 1a5aA1 ALA 18 H 0.12 0.54 0.47 -0.55 8.40 8.99 1a5aA1 ALA 18 HA 0.05 0.17 0.70 -0.75 4.34 4.50 1a5aA1 ALA 18 HB3 0.05 -0.01 -0.04 -0.04 1.41 1.38 1a5aA1 PHE 19 H 0.09 0.24 0.20 -0.55 8.34 8.31 1a5aA1 PHE 19 HA -0.04 0.19 0.95 -0.75 4.62 4.97 1a5aA1 PHE 19 HB2 -0.06 0.10 -0.10 -0.04 3.15 3.06 1a5aA1 PHE 19 HB3 -0.06 0.05 0.13 -0.04 3.06 3.14 1a5aA1 PHE 19 HD2 -0.06 0.07 -0.10 -0.04 7.28 7.14 1a5aA1 PHE 19 HE2 -0.05 -0.05 -0.14 -0.04 7.38 7.09 1a5aA1 PHE 19 HZ -0.00 -0.07 -0.13 -0.04 7.32 7.07 1a5aA1 VAL 20 H -0.35 0.74 0.18 -0.55 8.24 8.27 1a5aA1 VAL 20 HA -0.37 0.32 0.95 -0.75 4.13 4.28 1a5aA1 VAL 20 HB -0.22 -0.07 -0.06 -0.04 2.12 1.72 1a5aA1 VAL 20 HG13 -0.08 -0.01 -0.49 -0.04 0.97 0.35 1a5aA1 VAL 20 HG23 -0.18 -0.00 -0.39 -0.04 0.95 0.34 1a5aA1 PRO 21 HA -0.15 0.16 0.89 -0.51 4.44 4.83 1a5aA1 PRO 21 HB2 -0.00 0.03 0.04 -0.04 2.28 2.31 1a5aA1 PRO 21 HB3 -0.09 -0.02 0.07 -0.04 2.02 1.94 1a5aA1 PRO 21 HG2 -0.12 -0.01 0.09 -0.04 2.03 1.96 1a5aA1 PRO 21 HG3 -0.09 0.04 0.05 -0.04 2.03 1.99 1a5aA1 PRO 21 HD2 -0.28 0.49 0.37 -0.04 3.68 4.23 1a5aA1 PRO 21 HD3 -0.71 0.12 -0.01 -0.04 3.65 3.02 1a5aA1 PHE 22 H 0.17 0.48 0.42 -0.55 8.34 8.86 1a5aA1 PHE 22 HA 0.00 0.39 1.06 -0.75 4.62 5.31 1a5aA1 PHE 22 HB2 0.05 -0.01 -0.05 -0.04 3.15 3.11 1a5aA1 PHE 22 HB3 0.05 -0.08 0.23 -0.04 3.06 3.21 1a5aA1 PHE 22 HD2 0.05 0.01 -0.27 -0.04 7.28 7.03 1a5aA1 PHE 22 HE2 0.03 -0.06 -0.26 -0.04 7.38 7.06 1a5aA1 PHE 22 HZ 0.04 -0.06 -0.16 -0.04 7.32 7.11 1a5aA1 VAL 23 H -0.91 0.60 0.35 -0.55 8.24 7.74 1a5aA1 VAL 23 HA -0.38 0.02 0.54 -0.75 4.13 3.55 1a5aA1 VAL 23 HB -0.16 0.07 -0.38 -0.04 2.12 1.61 1a5aA1 VAL 23 HG13 -0.18 0.01 -0.25 -0.04 0.97 0.50 1a5aA1 VAL 23 HG23 -0.11 0.00 0.01 -0.04 0.95 0.81 1a5aA1 THR 24 H -0.24 0.16 0.10 -0.55 8.28 7.75 1a5aA1 THR 24 HA -0.26 0.06 0.95 -0.75 4.39 4.40 1a5aA1 THR 24 HB -0.09 -0.01 0.03 -0.04 4.32 4.21 1a5aA1 THR 24 HG23 -0.08 0.04 -0.27 -0.04 1.22 0.87 1a5aA1 LEU 25 H -0.12 0.68 0.30 -0.55 8.37 8.68 1a5aA1 LEU 25 HA -0.09 0.01 0.43 -0.75 4.35 3.94 1a5aA1 LEU 25 HB2 -0.08 0.27 0.21 -0.04 1.64 2.00 1a5aA1 LEU 25 HB3 -0.07 -0.05 0.01 -0.04 1.64 1.49 1a5aA1 LEU 25 HG -0.08 -0.01 -0.01 -0.04 1.64 1.50 1a5aA1 LEU 25 HD13 -0.09 0.00 -0.08 -0.04 0.93 0.72 1a5aA1 LEU 25 HD23 -0.12 -0.01 -0.15 -0.04 0.89 0.57 1a5aA1 GLY 26 H -0.06 0.15 0.16 -0.55 8.43 8.14 1a5aA1 GLY 26 HA2 -0.04 -0.05 0.01 -0.51 4.01 3.43 1a5aA1 GLY 26 HA3 -0.05 0.16 0.52 -0.51 4.01 4.12 1a5aA1 ASP 27 H -0.07 0.47 -0.13 -0.55 8.40 8.12 1a5aA1 ASP 27 HA -0.05 0.16 0.73 -0.75 4.63 4.72 1a5aA1 ASP 27 HB2 -0.07 0.07 -0.09 -0.04 2.71 2.58 1a5aA1 ASP 27 HB3 -0.08 0.05 0.11 -0.04 2.70 2.74 1a5aA1 PRO 28 HA -0.03 0.06 0.29 -0.51 4.44 4.25 1a5aA1 PRO 28 HB2 -0.01 0.06 0.12 -0.04 2.28 2.41 1a5aA1 PRO 28 HB3 -0.01 0.02 0.07 -0.04 2.02 2.05 1a5aA1 PRO 28 HG2 -0.01 -0.03 -0.06 -0.04 2.03 1.89 1a5aA1 PRO 28 HG3 -0.01 0.09 0.01 -0.04 2.03 2.08 1a5aA1 PRO 28 HD2 -0.02 0.05 0.34 -0.04 3.68 4.00 1a5aA1 PRO 28 HD3 -0.02 0.09 -0.14 -0.04 3.65 3.54 1a5aA1 GLY 29 H -0.03 0.17 -0.50 -0.55 8.43 7.53 1a5aA1 GLY 29 HA2 -0.01 0.23 0.41 -0.51 4.01 4.13 1a5aA1 GLY 29 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 1a5aA1 ILE 30 H -0.01 0.28 0.14 -0.55 8.25 8.12 1a5aA1 ILE 30 HA -0.02 0.04 0.43 -0.75 4.18 3.88 1a5aA1 ILE 30 HB -0.00 -0.03 0.18 -0.04 1.89 2.00 1a5aA1 ILE 30 HG12 0.00 0.08 0.10 -0.04 1.49 1.63 1a5aA1 ILE 30 HG13 0.01 0.06 0.05 -0.04 1.21 1.29 1a5aA1 ILE 30 HG23 -0.00 0.02 -0.10 -0.04 0.93 0.81 1a5aA1 ILE 30 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.77 1a5aA1 GLU 31 H -0.00 0.16 -0.00 -0.55 8.60 8.20 1a5aA1 GLU 31 HA -0.00 0.11 0.33 -0.75 4.29 3.97 1a5aA1 GLU 31 HB2 -0.00 0.02 -0.06 -0.04 2.09 2.01 1a5aA1 GLU 31 HB3 -0.00 0.07 0.03 -0.04 1.99 2.04 1a5aA1 GLU 31 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 1a5aA1 GLU 31 HG3 -0.00 -0.05 0.08 -0.04 2.34 2.33 1a5aA1 GLN 32 H -0.01 0.04 -0.45 -0.55 8.47 7.51 1a5aA1 GLN 32 HA -0.01 0.08 0.41 -0.75 4.36 4.09 1a5aA1 GLN 32 HB2 -0.01 -0.06 -0.08 -0.04 2.15 1.96 1a5aA1 GLN 32 HB3 -0.02 0.11 -0.12 -0.04 2.02 1.96 1a5aA1 GLN 32 HG2 -0.01 -0.01 -0.04 -0.04 2.40 2.31 1a5aA1 GLN 32 HG3 -0.01 0.07 -0.02 -0.04 2.39 2.38 1a5aA1 GLN 32 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.90 1a5aA1 GLN 32 HE22 -0.00 -0.02 -0.08 -0.04 7.69 7.54 1a5aA1 SER 33 H -0.02 0.54 -0.23 -0.55 8.46 8.19 1a5aA1 SER 33 HA -0.04 0.11 0.36 -0.75 4.49 4.17 1a5aA1 SER 33 HB2 -0.04 0.18 0.06 -0.04 3.95 4.11 1a5aA1 SER 33 HB3 -0.03 0.08 0.17 -0.04 3.93 4.11 1a5aA1 LEU 34 H -0.02 0.60 -0.07 -0.55 8.37 8.33 1a5aA1 LEU 34 HA -0.01 0.03 0.36 -0.75 4.35 3.97 1a5aA1 LEU 34 HB2 -0.00 0.05 0.10 -0.04 1.64 1.74 1a5aA1 LEU 34 HB3 0.01 0.03 -0.02 -0.04 1.64 1.61 1a5aA1 LEU 34 HG -0.01 0.02 0.04 -0.04 1.64 1.65 1a5aA1 LEU 34 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1a5aA1 LEU 34 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 1a5aA1 LYS 35 H -0.01 0.40 -0.26 -0.55 8.42 7.99 1a5aA1 LYS 35 HA 0.01 0.03 0.39 -0.75 4.32 4.00 1a5aA1 LYS 35 HB2 -0.00 0.19 0.18 -0.04 1.87 2.20 1a5aA1 LYS 35 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 1a5aA1 LYS 35 HG2 0.00 -0.04 0.00 -0.04 1.46 1.39 1a5aA1 LYS 35 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1a5aA1 LYS 35 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1a5aA1 LYS 35 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1a5aA1 LYS 35 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1a5aA1 LYS 35 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1a5aA1 ILE 36 H -0.01 0.58 -0.11 -0.55 8.25 8.16 1a5aA1 ILE 36 HA -0.00 -0.02 0.38 -0.75 4.18 3.78 1a5aA1 ILE 36 HB -0.03 0.16 0.19 -0.04 1.89 2.16 1a5aA1 ILE 36 HG12 -0.01 -0.09 -0.02 -0.04 1.49 1.33 1a5aA1 ILE 36 HG13 -0.02 0.31 0.05 -0.04 1.21 1.51 1a5aA1 ILE 36 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.68 1a5aA1 ILE 36 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.76 1a5aA1 ILE 37 H -0.03 0.59 -0.09 -0.55 8.25 8.17 1a5aA1 ILE 37 HA -0.06 -0.01 0.36 -0.75 4.18 3.72 1a5aA1 ILE 37 HB -0.03 0.14 0.11 -0.04 1.89 2.07 1a5aA1 ILE 37 HG12 -0.08 -0.06 -0.06 -0.04 1.49 1.25 1a5aA1 ILE 37 HG13 -0.06 0.21 0.06 -0.04 1.21 1.38 1a5aA1 ILE 37 HG23 -0.09 0.00 -0.12 -0.04 0.93 0.68 1a5aA1 ILE 37 HD13 -0.07 -0.03 -0.14 -0.04 0.88 0.60 1a5aA1 ASP 38 H -0.00 0.45 -0.23 -0.55 8.40 8.07 1a5aA1 ASP 38 HA -0.03 0.08 0.42 -0.75 4.63 4.34 1a5aA1 ASP 38 HB2 0.03 0.08 0.15 -0.04 2.71 2.93 1a5aA1 ASP 38 HB3 0.06 -0.04 -0.02 -0.04 2.70 2.67 1a5aA1 THR 39 H -0.00 0.46 -0.23 -0.55 8.28 7.96 1a5aA1 THR 39 HA 0.01 0.01 0.47 -0.75 4.39 4.14 1a5aA1 THR 39 HB 0.01 0.19 0.21 -0.04 4.32 4.68 1a5aA1 THR 39 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 1a5aA1 LEU 40 H -0.02 0.47 -0.17 -0.55 8.37 8.11 1a5aA1 LEU 40 HA 0.04 0.00 0.36 -0.75 4.35 3.99 1a5aA1 LEU 40 HB2 -0.05 0.18 0.13 -0.04 1.64 1.86 1a5aA1 LEU 40 HB3 -0.02 -0.03 -0.00 -0.04 1.64 1.55 1a5aA1 LEU 40 HG -0.01 0.22 -0.10 -0.04 1.64 1.70 1a5aA1 LEU 40 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.71 1a5aA1 LEU 40 HD23 0.08 -0.03 -0.06 -0.04 0.89 0.83 1a5aA1 ILE 41 H -0.09 0.52 -0.12 -0.55 8.25 8.01 1a5aA1 ILE 41 HA -0.09 0.12 0.46 -0.75 4.18 3.92 1a5aA1 ILE 41 HB -0.22 0.04 0.14 -0.04 1.89 1.81 1a5aA1 ILE 41 HG12 -0.24 0.03 -0.05 -0.04 1.49 1.18 1a5aA1 ILE 41 HG13 -0.21 0.12 0.07 -0.04 1.21 1.14 1a5aA1 ILE 41 HG23 -0.21 0.01 -0.10 -0.04 0.93 0.58 1a5aA1 ILE 41 HD13 -0.79 -0.03 -0.09 -0.04 0.88 -0.07 1a5aA1 ASP 42 H -0.01 0.56 -0.18 -0.55 8.40 8.21 1a5aA1 ASP 42 HA 0.02 0.02 0.38 -0.75 4.63 4.30 1a5aA1 ASP 42 HB2 0.03 0.03 0.12 -0.04 2.71 2.85 1a5aA1 ASP 42 HB3 0.01 0.02 0.19 -0.04 2.70 2.88 1a5aA1 ALA 43 H 0.01 0.48 -0.28 -0.55 8.40 8.07 1a5aA1 ALA 43 HA 0.01 -0.03 0.41 -0.75 4.34 3.98 1a5aA1 ALA 43 HB3 0.04 -0.02 0.13 -0.04 1.41 1.52 1a5aA1 GLY 44 H 0.01 0.27 -0.42 -0.55 8.43 7.74 1a5aA1 GLY 44 HA2 0.01 0.05 0.17 -0.51 4.01 3.73 1a5aA1 GLY 44 HA3 0.02 0.13 0.91 -0.51 4.01 4.56 1a5aA1 ALA 45 H 0.02 0.36 0.16 -0.55 8.40 8.40 1a5aA1 ALA 45 HA 0.07 0.02 0.52 -0.75 4.34 4.20 1a5aA1 ALA 45 HB3 -0.07 -0.00 0.04 -0.04 1.41 1.33 1a5aA1 ASP 46 H -0.05 0.37 0.40 -0.55 8.40 8.57 1a5aA1 ASP 46 HA -0.06 0.15 0.59 -0.75 4.63 4.55 1a5aA1 ASP 46 HB2 -0.08 -0.12 0.07 -0.04 2.71 2.54 1a5aA1 ASP 46 HB3 -0.10 0.00 0.09 -0.04 2.70 2.65 1a5aA1 ALA 47 H -0.13 0.27 0.08 -0.55 8.40 8.08 1a5aA1 ALA 47 HA -0.13 0.23 0.52 -0.75 4.34 4.21 1a5aA1 ALA 47 HB3 -0.09 -0.02 -0.12 -0.04 1.41 1.14 1a5aA1 LEU 48 H -0.03 0.50 0.22 -0.55 8.37 8.51 1a5aA1 LEU 48 HA -0.07 0.24 0.87 -0.75 4.35 4.64 1a5aA1 LEU 48 HB2 -0.07 0.10 -0.03 -0.04 1.64 1.61 1a5aA1 LEU 48 HB3 -0.05 -0.09 -0.12 -0.04 1.64 1.34 1a5aA1 LEU 48 HG -0.09 -0.07 -0.06 -0.04 1.64 1.38 1a5aA1 LEU 48 HD13 -0.11 0.05 -0.20 -0.04 0.93 0.64 1a5aA1 LEU 48 HD23 -0.11 0.00 -0.12 -0.04 0.89 0.62 1a5aA1 GLU 49 H 0.03 0.64 0.20 -0.55 8.60 8.92 1a5aA1 GLU 49 HA 0.17 0.22 0.83 -0.75 4.29 4.75 1a5aA1 GLU 49 HB2 0.21 0.03 -0.18 -0.04 2.09 2.11 1a5aA1 GLU 49 HB3 0.40 -0.10 0.04 -0.04 1.99 2.29 1a5aA1 GLU 49 HG2 0.34 -0.00 -0.29 -0.04 2.34 2.35 1a5aA1 GLU 49 HG3 0.30 0.03 -0.20 -0.04 2.34 2.44 1a5aA1 LEU 50 H 0.07 0.85 0.26 -0.55 8.37 9.00 1a5aA1 LEU 50 HA -0.21 0.26 1.09 -0.75 4.35 4.74 1a5aA1 LEU 50 HB2 -0.04 0.10 0.09 -0.04 1.64 1.76 1a5aA1 LEU 50 HB3 -0.09 -0.05 -0.07 -0.04 1.64 1.39 1a5aA1 LEU 50 HG -0.10 -0.06 -0.09 -0.04 1.64 1.34 1a5aA1 LEU 50 HD13 -0.11 -0.00 -0.29 -0.04 0.93 0.49 1a5aA1 LEU 50 HD23 -0.06 0.02 -0.12 -0.04 0.89 0.69 1a5aA1 GLY 51 H -0.26 0.50 0.41 -0.55 8.43 8.53 1a5aA1 GLY 51 HA2 0.16 0.23 0.95 -0.51 4.01 4.84 1a5aA1 GLY 51 HA3 0.20 -0.04 0.30 -0.51 4.01 3.96 1a5aA1 VAL 52 H 0.09 0.39 0.24 -0.55 8.24 8.42 1a5aA1 VAL 52 HA 0.00 0.20 0.84 -0.75 4.13 4.42 1a5aA1 VAL 52 HB 0.08 -0.06 0.15 -0.04 2.12 2.25 1a5aA1 VAL 52 HG13 0.10 0.02 -0.13 -0.04 0.97 0.92 1a5aA1 VAL 52 HG23 -0.04 0.02 -0.10 -0.04 0.95 0.78 1a5aA1 PRO 53 HA -0.04 -0.07 0.34 -0.51 4.44 4.16 1a5aA1 PRO 53 HB2 -0.14 0.06 -0.01 -0.04 2.28 2.15 1a5aA1 PRO 53 HB3 -0.97 0.06 -0.01 -0.04 2.02 1.06 1a5aA1 PRO 53 HG2 -0.18 0.12 -0.04 -0.04 2.03 1.89 1a5aA1 PRO 53 HG3 -0.21 -0.02 -0.03 -0.04 2.03 1.72 1a5aA1 PRO 53 HD2 -0.01 0.04 0.06 -0.04 3.68 3.73 1a5aA1 PRO 53 HD3 -0.05 0.26 0.25 -0.04 3.65 4.07 1a5aA1 PHE 54 H 0.28 0.17 0.14 -0.55 8.34 8.38 1a5aA1 PHE 54 HA 0.21 0.18 0.83 -0.75 4.62 5.09 1a5aA1 PHE 54 HB2 0.16 0.10 -0.05 -0.04 3.15 3.32 1a5aA1 PHE 54 HB3 0.02 -0.05 -0.04 -0.04 3.06 2.94 1a5aA1 PHE 54 HD2 -0.22 0.04 0.02 -0.04 7.28 7.08 1a5aA1 PHE 54 HE2 -0.05 0.06 0.04 -0.04 7.38 7.38 1a5aA1 PHE 54 HZ 0.00 0.06 0.02 -0.04 7.32 7.36 1a5aA1 SER 55 H -0.37 0.13 0.07 -0.55 8.46 7.75 1a5aA1 SER 55 HA -0.42 0.08 0.31 -0.75 4.49 3.71 1a5aA1 SER 55 HB2 -1.01 -0.09 0.05 -0.04 3.95 2.86 1a5aA1 SER 55 HB3 -0.41 0.06 -0.00 -0.04 3.93 3.54 1a5aA1 ASP 56 H -0.87 0.05 -0.36 -0.55 8.40 6.67 1a5aA1 ASP 56 HA -0.10 0.19 0.53 -0.75 4.63 4.50 1a5aA1 ASP 56 HB2 -0.20 0.08 -0.22 -0.04 2.71 2.33 1a5aA1 ASP 56 HB3 -0.21 -0.09 0.02 -0.04 2.70 2.38 1a5aA1 PRO 57 HA -0.62 -0.02 0.45 -0.51 4.44 3.74 1a5aA1 PRO 57 HB2 0.08 -0.08 0.10 -0.04 2.28 2.34 1a5aA1 PRO 57 HB3 0.11 0.05 0.03 -0.04 2.02 2.17 1a5aA1 PRO 57 HG2 0.00 0.11 0.04 -0.04 2.03 2.14 1a5aA1 PRO 57 HG3 0.05 0.01 -0.09 -0.04 2.03 1.97 1a5aA1 PRO 57 HD2 -0.00 0.16 0.15 -0.04 3.68 3.95 1a5aA1 PRO 57 HD3 0.06 0.19 0.07 -0.04 3.65 3.92 1a5aA1 LEU 58 H -0.51 0.28 0.40 -0.55 8.37 7.99 1a5aA1 LEU 58 HA -0.06 0.09 0.27 -0.75 4.35 3.90 1a5aA1 LEU 58 HB2 -0.02 0.04 0.20 -0.04 1.64 1.82 1a5aA1 LEU 58 HB3 0.11 -0.10 0.04 -0.04 1.64 1.66 1a5aA1 LEU 58 HG 0.07 0.04 -0.01 -0.04 1.64 1.70 1a5aA1 LEU 58 HD13 0.01 0.01 0.06 -0.04 0.93 0.98 1a5aA1 LEU 58 HD23 0.11 -0.02 0.03 -0.04 0.89 0.98 1a5aA1 ALA 59 H 0.24 -0.06 -0.65 -0.55 8.40 7.38 1a5aA1 ALA 59 HA 0.09 0.25 0.82 -0.75 4.34 4.75 1a5aA1 ALA 59 HB3 0.16 -0.01 -0.06 -0.04 1.41 1.46 1a5aA1 ASN 60 H 0.08 0.81 0.01 -0.55 8.53 8.88 1a5aA1 ASN 60 HA 0.06 0.17 1.01 -0.75 4.76 5.25 1a5aA1 ASN 60 HB2 0.11 0.02 0.06 -0.04 2.88 3.02 1a5aA1 ASN 60 HB3 0.08 -0.06 0.01 -0.04 2.79 2.78 1a5aA1 ASN 60 HD21 0.24 0.04 -0.14 -0.04 7.03 7.13 1a5aA1 ASN 60 HD22 0.28 -0.01 -0.10 -0.04 7.74 7.86 1a5aA1 GLY 61 H 0.03 0.05 0.11 -0.55 8.43 8.08 1a5aA1 GLY 61 HA2 0.03 0.22 0.46 -0.51 4.01 4.21 1a5aA1 GLY 61 HA3 0.03 0.00 0.34 -0.51 4.01 3.87 1a5aA1 PRO 62 HA 0.02 0.11 0.37 -0.51 4.44 4.44 1a5aA1 PRO 62 HB2 0.02 0.08 0.00 -0.04 2.28 2.34 1a5aA1 PRO 62 HB3 0.01 0.10 0.12 -0.04 2.02 2.21 1a5aA1 PRO 62 HG2 0.02 -0.11 0.13 -0.04 2.03 2.02 1a5aA1 PRO 62 HG3 0.02 0.13 0.09 -0.04 2.03 2.23 1a5aA1 PRO 62 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 1a5aA1 PRO 62 HD3 0.02 0.23 0.20 -0.04 3.65 4.06 1a5aA1 THR 63 H 0.03 0.14 -0.12 -0.55 8.28 7.78 1a5aA1 THR 63 HA 0.02 0.13 0.30 -0.75 4.39 4.09 1a5aA1 THR 63 HB 0.04 -0.05 0.01 -0.04 4.32 4.28 1a5aA1 THR 63 HG23 0.02 0.03 -0.06 -0.04 1.22 1.18 1a5aA1 ILE 64 H 0.05 0.10 -0.29 -0.55 8.25 7.56 1a5aA1 ILE 64 HA 0.12 0.06 0.32 -0.75 4.18 3.92 1a5aA1 ILE 64 HB 0.08 0.13 -0.01 -0.04 1.89 2.05 1a5aA1 ILE 64 HG12 0.05 -0.09 0.01 -0.04 1.49 1.41 1a5aA1 ILE 64 HG13 0.01 0.05 -0.02 -0.04 1.21 1.21 1a5aA1 ILE 64 HG23 0.19 0.01 -0.12 -0.04 0.93 0.97 1a5aA1 ILE 64 HD13 0.20 -0.01 -0.15 -0.04 0.88 0.88 1a5aA1 GLN 65 H 0.05 0.45 -0.17 -0.55 8.47 8.26 1a5aA1 GLN 65 HA 0.05 0.01 0.36 -0.75 4.36 4.03 1a5aA1 GLN 65 HB2 0.03 0.06 0.16 -0.04 2.15 2.36 1a5aA1 GLN 65 HB3 0.03 -0.00 0.01 -0.04 2.02 2.02 1a5aA1 GLN 65 HG2 0.02 -0.04 -0.03 -0.04 2.40 2.31 1a5aA1 GLN 65 HG3 0.03 0.22 -0.19 -0.04 2.39 2.41 1a5aA1 GLN 65 HE21 0.01 -0.07 -0.06 -0.04 6.97 6.81 1a5aA1 GLN 65 HE22 0.01 0.34 -0.01 -0.04 7.69 8.00 1a5aA1 ASN 66 H 0.03 0.74 -0.13 -0.55 8.53 8.63 1a5aA1 ASN 66 HA 0.03 0.01 0.36 -0.75 4.76 4.41 1a5aA1 ASN 66 HB2 0.02 0.12 0.10 -0.04 2.88 3.08 1a5aA1 ASN 66 HB3 0.02 -0.01 0.04 -0.04 2.79 2.79 1a5aA1 ASN 66 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 1a5aA1 ASN 66 HD22 0.01 -0.00 -0.06 -0.04 7.74 7.65 1a5aA1 ALA 67 H 0.03 0.33 -0.34 -0.55 8.40 7.87 1a5aA1 ALA 67 HA -0.01 0.05 0.47 -0.75 4.34 4.10 1a5aA1 ALA 67 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1a5aA1 ASN 68 H 0.00 0.61 -0.08 -0.55 8.53 8.52 1a5aA1 ASN 68 HA -0.27 -0.00 0.36 -0.75 4.76 4.09 1a5aA1 ASN 68 HB2 0.04 0.19 0.19 -0.04 2.88 3.27 1a5aA1 ASN 68 HB3 -0.09 0.01 -0.03 -0.04 2.79 2.64 1a5aA1 ASN 68 HD21 0.12 -0.11 -0.11 -0.04 7.03 6.90 1a5aA1 ASN 68 HD22 0.07 0.02 -0.12 -0.04 7.74 7.68 1a5aA1 LEU 69 H 0.04 0.47 -0.20 -0.55 8.37 8.13 1a5aA1 LEU 69 HA 0.29 0.02 0.38 -0.75 4.35 4.28 1a5aA1 LEU 69 HB2 0.05 0.11 0.18 -0.04 1.64 1.94 1a5aA1 LEU 69 HB3 0.06 -0.00 -0.03 -0.04 1.64 1.63 1a5aA1 LEU 69 HG 0.09 -0.02 0.03 -0.04 1.64 1.70 1a5aA1 LEU 69 HD13 0.12 0.03 -0.04 -0.04 0.93 1.00 1a5aA1 LEU 69 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.85 1a5aA1 ARG 70 H -0.00 0.41 -0.23 -0.55 8.46 8.08 1a5aA1 ARG 70 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1a5aA1 ARG 70 HB2 -0.03 0.08 0.16 -0.04 1.90 2.07 1a5aA1 ARG 70 HB3 -0.01 -0.01 0.13 -0.04 1.80 1.86 1a5aA1 ARG 70 HG2 0.01 -0.07 0.06 -0.04 1.67 1.63 1a5aA1 ARG 70 HG3 0.00 0.41 0.21 -0.04 1.67 2.25 1a5aA1 ARG 70 HD2 -0.00 0.00 0.04 -0.04 3.22 3.21 1a5aA1 ARG 70 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 1a5aA1 ALA 71 H -0.12 0.38 -0.31 -0.55 8.40 7.81 1a5aA1 ALA 71 HA -0.07 0.16 0.22 -0.75 4.34 3.89 1a5aA1 ALA 71 HB3 -0.26 0.01 -0.05 -0.04 1.41 1.06 1a5aA1 PHE 72 H -0.16 0.64 -0.10 -0.55 8.34 8.16 1a5aA1 PHE 72 HA 0.01 0.03 0.45 -0.75 4.62 4.36 1a5aA1 PHE 72 HB2 -0.00 0.10 0.16 -0.04 3.15 3.37 1a5aA1 PHE 72 HB3 -0.00 -0.06 -0.02 -0.04 3.06 2.94 1a5aA1 PHE 72 HD2 0.00 -0.01 -0.14 -0.04 7.28 7.10 1a5aA1 PHE 72 HE2 0.00 0.04 -0.24 -0.04 7.38 7.14 1a5aA1 PHE 72 HZ 0.00 -0.18 -0.79 -0.04 7.32 6.31 1a5aA1 ALA 73 H 0.12 0.65 -0.05 -0.55 8.40 8.58 1a5aA1 ALA 73 HA 0.07 -0.00 0.47 -0.75 4.34 4.12 1a5aA1 ALA 73 HB3 0.04 0.02 0.11 -0.04 1.41 1.55 1a5aA1 ALA 74 H 0.03 0.41 -0.38 -0.55 8.40 7.91 1a5aA1 ALA 74 HA 0.02 0.02 0.51 -0.75 4.34 4.14 1a5aA1 ALA 74 HB3 0.00 0.01 0.16 -0.04 1.41 1.54 1a5aA1 GLY 75 H 0.07 0.42 -0.83 -0.55 8.43 7.54 1a5aA1 GLY 75 HA2 0.08 0.06 0.30 -0.51 4.01 3.94 1a5aA1 GLY 75 HA3 0.05 -0.03 0.37 -0.51 4.01 3.89 1a5aA1 VAL 76 H 0.06 0.49 0.00 -0.55 8.24 8.24 1a5aA1 VAL 76 HA 0.03 0.03 0.74 -0.75 4.13 4.17 1a5aA1 VAL 76 HB -0.05 0.02 -0.00 -0.04 2.12 2.05 1a5aA1 VAL 76 HG13 -0.02 0.02 -0.21 -0.04 0.97 0.72 1a5aA1 VAL 76 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.84 1a5aA1 THR 77 H 0.06 0.10 0.19 -0.55 8.28 8.08 1a5aA1 THR 77 HA 0.13 0.31 0.84 -0.75 4.39 4.92 1a5aA1 THR 77 HB 0.10 0.04 0.13 -0.04 4.32 4.55 1a5aA1 THR 77 HG23 0.08 0.07 -0.14 -0.04 1.22 1.19 1a5aA1 PRO 78 HA 0.12 0.09 0.44 -0.51 4.44 4.58 1a5aA1 PRO 78 HB2 0.24 0.08 0.00 -0.04 2.28 2.57 1a5aA1 PRO 78 HB3 0.18 0.07 0.10 -0.04 2.02 2.33 1a5aA1 PRO 78 HG2 0.14 -0.02 0.10 -0.04 2.03 2.21 1a5aA1 PRO 78 HG3 0.16 0.07 0.09 -0.04 2.03 2.31 1a5aA1 PRO 78 HD2 0.13 0.11 0.25 -0.04 3.68 4.13 1a5aA1 PRO 78 HD3 0.18 0.26 0.17 -0.04 3.65 4.21 1a5aA1 ALA 79 H 0.12 0.13 -0.25 -0.55 8.40 7.85 1a5aA1 ALA 79 HA 0.17 0.14 0.42 -0.75 4.34 4.31 1a5aA1 ALA 79 HB3 0.07 0.03 0.04 -0.04 1.41 1.50 1a5aA1 GLN 80 H 0.08 0.11 -0.23 -0.55 8.47 7.88 1a5aA1 GLN 80 HA 0.05 0.08 0.44 -0.75 4.36 4.17 1a5aA1 GLN 80 HB2 0.05 -0.05 0.26 -0.04 2.15 2.37 1a5aA1 GLN 80 HB3 0.02 0.02 -0.05 -0.04 2.02 1.98 1a5aA1 GLN 80 HG2 0.03 0.01 0.08 -0.04 2.40 2.48 1a5aA1 GLN 80 HG3 0.04 -0.02 0.07 -0.04 2.39 2.44 1a5aA1 GLN 80 HE21 0.03 0.36 0.09 -0.04 6.97 7.41 1a5aA1 GLN 80 HE22 0.02 -0.11 0.07 -0.04 7.69 7.62 1a5aA1 CYS 81 H 0.06 0.34 -0.27 -0.55 8.50 8.08 1a5aA1 CYS 81 HA -0.04 0.01 0.40 -0.75 4.58 4.20 1a5aA1 CYS 81 HB2 -0.03 0.21 0.17 -0.04 2.97 3.28 1a5aA1 CYS 81 HB3 -0.16 -0.01 -0.03 -0.04 2.97 2.73 1a5aA1 PHE 82 H 0.17 0.43 -0.18 -0.55 8.34 8.21 1a5aA1 PHE 82 HA -0.03 0.05 0.37 -0.75 4.62 4.25 1a5aA1 PHE 82 HB2 -0.02 0.06 0.14 -0.04 3.15 3.28 1a5aA1 PHE 82 HB3 -0.04 0.03 -0.02 -0.04 3.06 2.99 1a5aA1 PHE 82 HD2 -0.05 0.08 -0.03 -0.04 7.28 7.25 1a5aA1 PHE 82 HE2 -0.11 -0.01 -0.18 -0.04 7.38 7.03 1a5aA1 PHE 82 HZ -0.91 0.01 -0.10 -0.04 7.32 6.28 1a5aA1 GLU 83 H 0.10 0.28 -0.39 -0.55 8.60 8.04 1a5aA1 GLU 83 HA 0.06 0.07 0.49 -0.75 4.29 4.16 1a5aA1 GLU 83 HB2 0.04 0.11 0.15 -0.04 2.09 2.35 1a5aA1 GLU 83 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 1a5aA1 GLU 83 HG2 0.04 -0.01 0.02 -0.04 2.34 2.34 1a5aA1 GLU 83 HG3 0.07 0.21 0.08 -0.04 2.34 2.66 1a5aA1 MET 84 H 0.01 0.48 -0.13 -0.55 8.47 8.28 1a5aA1 MET 84 HA -0.00 0.01 0.45 -0.75 4.52 4.22 1a5aA1 MET 84 HB2 -0.04 0.16 0.19 -0.04 2.15 2.42 1a5aA1 MET 84 HB3 -0.03 -0.06 0.00 -0.04 2.03 1.91 1a5aA1 MET 84 HG2 -0.01 -0.06 0.02 -0.04 2.63 2.54 1a5aA1 MET 84 HG3 -0.00 0.29 0.06 -0.04 2.56 2.87 1a5aA1 MET 84 HE3 -0.03 0.01 0.03 -0.04 2.10 2.07 1a5aA1 LEU 85 H -0.05 0.62 -0.08 -0.55 8.37 8.32 1a5aA1 LEU 85 HA -0.04 -0.02 0.27 -0.75 4.35 3.81 1a5aA1 LEU 85 HB2 -0.08 0.06 0.10 -0.04 1.64 1.67 1a5aA1 LEU 85 HB3 -0.07 0.07 -0.11 -0.04 1.64 1.48 1a5aA1 LEU 85 HG -0.20 0.17 -0.05 -0.04 1.64 1.51 1a5aA1 LEU 85 HD13 -0.55 -0.03 -0.16 -0.04 0.93 0.15 1a5aA1 LEU 85 HD23 -0.10 -0.02 -0.11 -0.04 0.89 0.62 1a5aA1 ALA 86 H 0.03 0.41 -0.27 -0.55 8.40 8.04 1a5aA1 ALA 86 HA 0.03 0.28 0.48 -0.75 4.34 4.38 1a5aA1 ALA 86 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 1a5aA1 LEU 87 H 0.01 0.40 -0.17 -0.55 8.37 8.06 1a5aA1 LEU 87 HA 0.00 0.01 0.34 -0.75 4.35 3.95 1a5aA1 LEU 87 HB2 0.01 -0.01 0.12 -0.04 1.64 1.71 1a5aA1 LEU 87 HB3 0.01 0.10 0.16 -0.04 1.64 1.86 1a5aA1 LEU 87 HG 0.01 0.01 -0.18 -0.04 1.64 1.44 1a5aA1 LEU 87 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1a5aA1 LEU 87 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.80 1a5aA1 ILE 88 H 0.01 0.55 -0.17 -0.55 8.25 8.09 1a5aA1 ILE 88 HA 0.10 -0.04 0.38 -0.75 4.18 3.87 1a5aA1 ILE 88 HB 0.01 0.12 0.10 -0.04 1.89 2.07 1a5aA1 ILE 88 HG12 0.02 -0.06 -0.02 -0.04 1.49 1.38 1a5aA1 ILE 88 HG13 0.01 0.15 0.01 -0.04 1.21 1.34 1a5aA1 ILE 88 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.79 1a5aA1 ILE 88 HD13 -0.04 -0.05 -0.17 -0.04 0.88 0.58 1a5aA1 ARG 89 H 0.02 0.61 -0.12 -0.55 8.46 8.42 1a5aA1 ARG 89 HA 0.04 0.13 0.34 -0.75 4.34 4.10 1a5aA1 ARG 89 HB2 0.01 -0.03 0.14 -0.04 1.90 1.98 1a5aA1 ARG 89 HB3 0.01 0.14 0.26 -0.04 1.80 2.17 1a5aA1 ARG 89 HG2 0.01 0.05 0.13 -0.04 1.67 1.83 1a5aA1 ARG 89 HG3 0.01 -0.11 -0.22 -0.04 1.67 1.31 1a5aA1 ARG 89 HD2 0.00 -0.09 0.03 -0.04 3.22 3.12 1a5aA1 ARG 89 HD3 0.01 0.06 0.09 -0.04 3.22 3.34 1a5aA1 GLU 90 H 0.00 0.50 -0.16 -0.55 8.60 8.40 1a5aA1 GLU 90 HA -0.02 0.01 0.39 -0.75 4.29 3.92 1a5aA1 GLU 90 HB2 -0.01 0.08 0.09 -0.04 2.09 2.21 1a5aA1 GLU 90 HB3 -0.02 -0.11 -0.01 -0.04 1.99 1.80 1a5aA1 GLU 90 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.28 1a5aA1 GLU 90 HG3 0.00 0.29 -0.07 -0.04 2.34 2.52 1a5aA1 LYS 91 H -0.04 0.39 -0.37 -0.55 8.42 7.85 1a5aA1 LYS 91 HA -0.18 0.03 0.76 -0.75 4.32 4.18 1a5aA1 LYS 91 HB2 -0.16 0.17 0.16 -0.04 1.87 2.00 1a5aA1 LYS 91 HB3 -0.62 -0.10 0.01 -0.04 1.79 1.04 1a5aA1 LYS 91 HG2 -0.11 -0.07 0.02 -0.04 1.46 1.25 1a5aA1 LYS 91 HG3 -0.06 0.11 0.00 -0.04 1.46 1.47 1a5aA1 LYS 91 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.56 1a5aA1 LYS 91 HD3 -0.02 -0.10 -0.03 -0.04 1.68 1.49 1a5aA1 LYS 91 HE2 0.02 0.07 -0.19 -0.04 2.99 2.84 1a5aA1 LYS 91 HE3 0.11 0.07 -0.02 -0.04 2.99 3.12 1a5aA1 HIS 92 H -0.00 0.50 -0.04 -0.55 8.41 8.33 1a5aA1 HIS 92 HA -0.02 0.13 0.94 -0.75 4.63 4.92 1a5aA1 HIS 92 HB2 -0.03 0.05 0.14 -0.04 3.26 3.38 1a5aA1 HIS 92 HB3 -0.03 -0.11 0.03 -0.04 3.20 3.04 1a5aA1 HIS 92 HD2 -0.02 0.18 0.06 -0.04 6.97 7.14 1a5aA1 HIS 92 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.61 1a5aA1 PRO 93 HA 0.00 0.21 0.41 -0.51 4.44 4.55 1a5aA1 PRO 93 HB2 -0.01 -0.03 -0.02 -0.04 2.28 2.18 1a5aA1 PRO 93 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 1a5aA1 PRO 93 HG2 -0.00 -0.06 0.06 -0.04 2.03 1.99 1a5aA1 PRO 93 HG3 -0.02 0.00 0.04 -0.04 2.03 2.02 1a5aA1 PRO 93 HD2 -0.00 0.07 0.23 -0.04 3.68 3.94 1a5aA1 PRO 93 HD3 -0.04 0.25 -0.12 -0.04 3.65 3.69 1a5aA1 THR 94 H 0.01 0.01 -0.11 -0.55 8.28 7.64 1a5aA1 THR 94 HA -0.03 0.30 1.17 -0.75 4.39 5.07 1a5aA1 THR 94 HB -0.04 0.01 0.03 -0.04 4.32 4.28 1a5aA1 THR 94 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.02 1a5aA1 ILE 95 H -0.02 -0.01 -0.09 -0.55 8.25 7.59 1a5aA1 ILE 95 HA -0.11 0.16 0.37 -0.75 4.18 3.84 1a5aA1 ILE 95 HB -0.11 0.03 -0.15 -0.04 1.89 1.62 1a5aA1 ILE 95 HG12 0.03 -0.06 -0.02 -0.04 1.49 1.40 1a5aA1 ILE 95 HG13 -0.04 0.04 -0.02 -0.04 1.21 1.15 1a5aA1 ILE 95 HG23 -0.08 -0.01 -0.03 -0.04 0.93 0.77 1a5aA1 ILE 95 HD13 -0.15 -0.02 -0.12 -0.04 0.88 0.56 1a5aA1 PRO 96 HA -0.31 0.08 0.50 -0.51 4.44 4.20 1a5aA1 PRO 96 HB2 -0.62 -0.10 0.01 -0.04 2.28 1.52 1a5aA1 PRO 96 HB3 -1.70 -0.03 -0.03 -0.04 2.02 0.22 1a5aA1 PRO 96 HG2 -0.48 -0.02 -0.00 -0.04 2.03 1.49 1a5aA1 PRO 96 HG3 -0.43 0.07 -0.19 -0.04 2.03 1.43 1a5aA1 PRO 96 HD2 -0.23 0.20 0.43 -0.04 3.68 4.04 1a5aA1 PRO 96 HD3 -0.20 0.19 0.30 -0.04 3.65 3.91 1a5aA1 ILE 97 H -0.10 0.19 0.20 -0.55 8.25 7.99 1a5aA1 ILE 97 HA -0.00 0.18 1.00 -0.75 4.18 4.60 1a5aA1 ILE 97 HB -0.01 0.03 0.20 -0.04 1.89 2.07 1a5aA1 ILE 97 HG12 -0.05 -0.04 -0.22 -0.04 1.49 1.14 1a5aA1 ILE 97 HG13 -0.06 0.25 -0.33 -0.04 1.21 1.03 1a5aA1 ILE 97 HG23 -0.02 -0.04 -0.16 -0.04 0.93 0.68 1a5aA1 ILE 97 HD13 -0.02 0.02 -0.11 -0.04 0.88 0.73 1a5aA1 GLY 98 H 0.13 0.72 0.31 -0.55 8.43 9.05 1a5aA1 GLY 98 HA2 0.18 0.21 1.03 -0.51 4.01 4.91 1a5aA1 GLY 98 HA3 0.25 -0.01 0.30 -0.51 4.01 4.04 1a5aA1 LEU 99 H 0.09 0.60 0.31 -0.55 8.37 8.82 1a5aA1 LEU 99 HA 0.06 0.29 1.05 -0.75 4.35 4.99 1a5aA1 LEU 99 HB2 0.08 -0.06 0.11 -0.04 1.64 1.74 1a5aA1 LEU 99 HB3 0.05 -0.04 -0.05 -0.04 1.64 1.56 1a5aA1 LEU 99 HG 0.00 0.10 -0.08 -0.04 1.64 1.62 1a5aA1 LEU 99 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.66 1a5aA1 LEU 99 HD23 -0.08 0.01 -0.18 -0.04 0.89 0.60 1a5aA1 LEU 100 H 0.11 0.79 0.29 -0.55 8.37 9.01 1a5aA1 LEU 100 HA -0.02 0.17 0.85 -0.75 4.35 4.61 1a5aA1 LEU 100 HB2 0.20 0.03 -0.14 -0.04 1.64 1.69 1a5aA1 LEU 100 HB3 0.26 -0.09 0.06 -0.04 1.64 1.83 1a5aA1 LEU 100 HG -0.11 -0.03 -0.10 -0.04 1.64 1.36 1a5aA1 LEU 100 HD13 -0.05 -0.02 -0.22 -0.04 0.93 0.60 1a5aA1 LEU 100 HD23 -0.17 0.03 -0.01 -0.04 0.89 0.71 1a5aA1 MET 101 H -0.14 0.79 0.35 -0.55 8.47 8.92 1a5aA1 MET 101 HA -0.04 0.20 1.00 -0.75 4.52 4.92 1a5aA1 MET 101 HB2 -0.17 -0.00 -0.14 -0.04 2.15 1.80 1a5aA1 MET 101 HB3 -0.21 -0.02 -0.00 -0.04 2.03 1.75 1a5aA1 MET 101 HG2 0.05 -0.01 -0.42 -0.04 2.63 2.20 1a5aA1 MET 101 HG3 0.02 0.05 -0.18 -0.04 2.56 2.42 1a5aA1 MET 101 HE3 -0.06 -0.03 -0.05 -0.04 2.10 1.92 1a5aA1 TYR 102 H -0.11 0.26 0.18 -0.55 8.29 8.06 1a5aA1 TYR 102 HA -0.17 0.04 0.81 -0.75 4.56 4.49 1a5aA1 TYR 102 HB2 -0.58 0.06 0.10 -0.04 3.06 2.59 1a5aA1 TYR 102 HB3 -0.51 -0.03 0.06 -0.04 2.98 2.46 1a5aA1 TYR 102 HD2 0.03 0.06 -0.03 -0.04 7.15 7.17 1a5aA1 TYR 102 HE2 0.06 0.10 -0.14 -0.04 6.85 6.83 1a5aA1 ALA 103 H -0.11 0.15 0.06 -0.55 8.40 7.95 1a5aA1 ALA 103 HA -0.09 0.11 0.29 -0.75 4.34 3.89 1a5aA1 ALA 103 HB3 -0.11 0.05 0.02 -0.04 1.41 1.33 1a5aA1 ASN 104 H -0.17 0.08 -0.15 -0.55 8.53 7.75 1a5aA1 ASN 104 HA 0.09 0.11 0.35 -0.75 4.76 4.55 1a5aA1 ASN 104 HB2 0.01 0.00 0.10 -0.04 2.88 2.96 1a5aA1 ASN 104 HB3 -0.18 -0.01 0.05 -0.04 2.79 2.60 1a5aA1 ASN 104 HD21 0.17 0.06 -0.03 -0.04 7.03 7.19 1a5aA1 ASN 104 HD22 0.27 -0.03 -0.07 -0.04 7.74 7.87 1a5aA1 LEU 105 H -0.32 0.12 -0.14 -0.55 8.37 7.48 1a5aA1 LEU 105 HA 0.00 0.08 0.39 -0.75 4.35 4.07 1a5aA1 LEU 105 HB2 -0.16 0.02 0.08 -0.04 1.64 1.53 1a5aA1 LEU 105 HB3 0.02 0.07 0.05 -0.04 1.64 1.73 1a5aA1 LEU 105 HG -0.28 -0.15 0.06 -0.04 1.64 1.23 1a5aA1 LEU 105 HD13 0.16 0.02 -0.03 -0.04 0.93 1.04 1a5aA1 LEU 105 HD23 0.19 0.01 0.03 -0.04 0.89 1.07 1a5aA1 VAL 106 H -0.19 0.23 -0.40 -0.55 8.24 7.32 1a5aA1 VAL 106 HA -1.02 0.14 0.49 -0.75 4.13 2.98 1a5aA1 VAL 106 HB -0.00 0.04 0.06 -0.04 2.12 2.18 1a5aA1 VAL 106 HG13 0.06 -0.00 -0.13 -0.04 0.97 0.85 1a5aA1 VAL 106 HG23 -1.00 0.00 -0.15 -0.04 0.95 -0.24 1a5aA1 PHE 107 H 0.17 0.54 0.03 -0.55 8.34 8.53 1a5aA1 PHE 107 HA -0.02 -0.04 0.35 -0.75 4.62 4.16 1a5aA1 PHE 107 HB2 0.12 -0.03 0.04 -0.04 3.15 3.23 1a5aA1 PHE 107 HB3 0.04 0.03 0.07 -0.04 3.06 3.16 1a5aA1 PHE 107 HD2 -0.02 -0.00 -0.08 -0.04 7.28 7.14 1a5aA1 PHE 107 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1a5aA1 PHE 107 HZ 0.01 0.02 -0.00 -0.04 7.32 7.30 1a5aA1 ASN 108 H 0.09 0.47 -0.21 -0.55 8.53 8.33 1a5aA1 ASN 108 HA 0.07 -0.03 0.23 -0.75 4.76 4.28 1a5aA1 ASN 108 HB2 0.07 0.08 0.09 -0.04 2.88 3.08 1a5aA1 ASN 108 HB3 0.05 0.00 0.05 -0.04 2.79 2.85 1a5aA1 ASN 108 HD21 0.04 -0.02 -0.09 -0.04 7.03 6.92 1a5aA1 ASN 108 HD22 0.05 0.01 -0.11 -0.04 7.74 7.65 1a5aA1 ASN 109 H -0.01 0.20 -0.18 -0.55 8.53 8.01 1a5aA1 ASN 109 HA -0.07 0.21 0.92 -0.75 4.76 5.06 1a5aA1 ASN 109 HB2 -0.01 0.02 0.06 -0.04 2.88 2.92 1a5aA1 ASN 109 HB3 -0.03 -0.00 0.19 -0.04 2.79 2.90 1a5aA1 ASN 109 HD21 -0.00 -0.03 -0.05 -0.04 7.03 6.90 1a5aA1 ASN 109 HD22 -0.03 0.07 0.05 -0.04 7.74 7.79 1a5aA1 GLY 110 H -0.21 0.51 -0.48 -0.55 8.43 7.71 1a5aA1 GLY 110 HA2 -0.22 -0.03 0.38 -0.51 4.01 3.63 1a5aA1 GLY 110 HA3 -0.10 0.15 0.84 -0.51 4.01 4.40 1a5aA1 ILE 111 H -0.12 0.13 0.14 -0.55 8.25 7.84 1a5aA1 ILE 111 HA 0.09 0.30 0.36 -0.75 4.18 4.17 1a5aA1 ILE 111 HB -0.07 -0.06 0.13 -0.04 1.89 1.84 1a5aA1 ILE 111 HG12 -0.14 -0.00 -0.14 -0.04 1.49 1.17 1a5aA1 ILE 111 HG13 -0.03 -0.02 0.07 -0.04 1.21 1.19 1a5aA1 ILE 111 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.68 1a5aA1 ILE 111 HD13 -0.36 0.00 -0.05 -0.04 0.88 0.42 1a5aA1 ASP 112 H 0.02 0.09 -0.01 -0.55 8.40 7.94 1a5aA1 ASP 112 HA 0.15 0.11 0.31 -0.75 4.63 4.45 1a5aA1 ASP 112 HB2 0.05 0.00 0.11 -0.04 2.71 2.83 1a5aA1 ASP 112 HB3 0.02 -0.04 0.06 -0.04 2.70 2.71 1a5aA1 ALA 113 H -0.01 0.03 -0.39 -0.55 8.40 7.49 1a5aA1 ALA 113 HA -0.10 0.03 0.33 -0.75 4.34 3.85 1a5aA1 ALA 113 HB3 -0.05 0.05 0.02 -0.04 1.41 1.39 1a5aA1 PHE 114 H 0.13 0.47 -0.29 -0.55 8.34 8.09 1a5aA1 PHE 114 HA -0.15 -0.02 0.40 -0.75 4.62 4.10 1a5aA1 PHE 114 HB2 -0.07 0.15 0.18 -0.04 3.15 3.37 1a5aA1 PHE 114 HB3 -0.12 0.12 0.23 -0.04 3.06 3.24 1a5aA1 PHE 114 HD2 -0.56 0.05 -0.10 -0.04 7.28 6.63 1a5aA1 PHE 114 HE2 -0.06 -0.02 -0.14 -0.04 7.38 7.12 1a5aA1 PHE 114 HZ -0.02 -0.03 -0.14 -0.04 7.32 7.09 1a5aA1 TYR 115 H 0.26 0.45 -0.08 -0.55 8.29 8.36 1a5aA1 TYR 115 HA -0.09 -0.00 0.39 -0.75 4.56 4.11 1a5aA1 TYR 115 HB2 0.02 0.08 -0.02 -0.04 3.06 3.10 1a5aA1 TYR 115 HB3 0.10 0.10 -0.06 -0.04 2.98 3.08 1a5aA1 TYR 115 HD2 0.16 0.16 -0.11 -0.04 7.15 7.32 1a5aA1 TYR 115 HE2 0.17 -0.06 -0.10 -0.04 6.85 6.83 1a5aA1 ALA 116 H -0.31 0.42 -0.27 -0.55 8.40 7.69 1a5aA1 ALA 116 HA -0.35 0.10 0.46 -0.75 4.34 3.79 1a5aA1 ALA 116 HB3 -0.29 0.02 0.07 -0.04 1.41 1.17 1a5aA1 ARG 117 H -0.31 0.47 -0.16 -0.55 8.46 7.91 1a5aA1 ARG 117 HA -0.25 0.01 0.45 -0.75 4.34 3.81 1a5aA1 ARG 117 HB2 -0.57 0.19 0.20 -0.04 1.90 1.68 1a5aA1 ARG 117 HB3 -1.21 -0.03 -0.07 -0.04 1.80 0.45 1a5aA1 ARG 117 HG2 -0.32 -0.01 0.03 -0.04 1.67 1.33 1a5aA1 ARG 117 HG3 -0.46 -0.03 0.01 -0.04 1.67 1.15 1a5aA1 ARG 117 HD2 -0.44 -0.05 -0.01 -0.04 3.22 2.67 1a5aA1 ARG 117 HD3 -1.28 -0.01 -0.03 -0.04 3.22 1.86 1a5aA1 CYS 118 H -0.28 0.36 -0.22 -0.55 8.50 7.81 1a5aA1 CYS 118 HA 0.21 -0.04 0.41 -0.75 4.58 4.41 1a5aA1 CYS 118 HB2 -0.04 0.17 0.12 -0.04 2.97 3.17 1a5aA1 CYS 118 HB3 0.03 0.02 -0.10 -0.04 2.97 2.88 1a5aA1 GLU 119 H -0.00 0.53 -0.15 -0.55 8.60 8.43 1a5aA1 GLU 119 HA 0.07 0.17 0.43 -0.75 4.29 4.20 1a5aA1 GLU 119 HB2 0.14 0.20 0.21 -0.04 2.09 2.60 1a5aA1 GLU 119 HB3 0.06 -0.02 0.22 -0.04 1.99 2.22 1a5aA1 GLU 119 HG2 0.06 -0.09 -0.14 -0.04 2.34 2.13 1a5aA1 GLU 119 HG3 0.08 0.07 0.07 -0.04 2.34 2.52 1a5aA1 GLN 120 H -0.03 0.47 -0.16 -0.55 8.47 8.21 1a5aA1 GLN 120 HA 0.00 -0.01 0.36 -0.75 4.36 3.96 1a5aA1 GLN 120 HB2 -0.06 0.09 0.16 -0.04 2.15 2.31 1a5aA1 GLN 120 HB3 -0.07 0.07 0.19 -0.04 2.02 2.17 1a5aA1 GLN 120 HG2 -0.02 0.00 -0.13 -0.04 2.40 2.21 1a5aA1 GLN 120 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.33 1a5aA1 GLN 120 HE21 -0.05 -0.06 -0.02 -0.04 6.97 6.80 1a5aA1 GLN 120 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 1a5aA1 VAL 121 H 0.04 0.52 -0.12 -0.55 8.24 8.13 1a5aA1 VAL 121 HA 0.04 0.04 0.53 -0.75 4.13 3.99 1a5aA1 VAL 121 HB 0.08 -0.08 -0.07 -0.04 2.12 2.01 1a5aA1 VAL 121 HG13 0.18 -0.02 0.05 -0.04 0.97 1.13 1a5aA1 VAL 121 HG23 0.20 0.06 0.01 -0.04 0.95 1.18 1a5aA1 GLY 122 H 0.04 0.33 -0.37 -0.55 8.43 7.88 1a5aA1 GLY 122 HA2 0.03 0.08 0.27 -0.51 4.01 3.88 1a5aA1 GLY 122 HA3 0.02 0.11 0.79 -0.51 4.01 4.43 1a5aA1 VAL 123 H 0.05 0.60 0.16 -0.55 8.24 8.50 1a5aA1 VAL 123 HA 0.02 0.06 0.66 -0.75 4.13 4.11 1a5aA1 VAL 123 HB 0.04 0.01 0.05 -0.04 2.12 2.19 1a5aA1 VAL 123 HG13 0.06 -0.03 -0.15 -0.04 0.97 0.81 1a5aA1 VAL 123 HG23 -0.04 -0.03 -0.12 -0.04 0.95 0.71 1a5aA1 ASP 124 H 0.08 0.47 0.40 -0.55 8.40 8.80 1a5aA1 ASP 124 HA 0.12 0.38 1.06 -0.75 4.63 5.43 1a5aA1 ASP 124 HB2 0.10 -0.10 0.11 -0.04 2.71 2.77 1a5aA1 ASP 124 HB3 0.21 0.03 0.06 -0.04 2.70 2.95 1a5aA1 SER 125 H 0.18 0.38 0.40 -0.55 8.46 8.87 1a5aA1 SER 125 HA 0.12 0.16 0.81 -0.75 4.49 4.83 1a5aA1 SER 125 HB2 -0.10 0.07 0.09 -0.04 3.95 3.96 1a5aA1 SER 125 HB3 0.06 0.06 -0.10 -0.04 3.93 3.91 1a5aA1 VAL 126 H 0.05 0.70 0.30 -0.55 8.24 8.75 1a5aA1 VAL 126 HA 0.07 0.13 0.88 -0.75 4.13 4.46 1a5aA1 VAL 126 HB 0.36 0.03 -0.02 -0.04 2.12 2.45 1a5aA1 VAL 126 HG13 0.09 -0.04 -0.29 -0.04 0.97 0.69 1a5aA1 VAL 126 HG23 0.16 0.00 -0.27 -0.04 0.95 0.81 1a5aA1 LEU 127 H -0.02 0.71 0.30 -0.55 8.37 8.81 1a5aA1 LEU 127 HA -0.21 0.35 0.90 -0.75 4.35 4.64 1a5aA1 LEU 127 HB2 -0.08 0.03 -0.02 -0.04 1.64 1.52 1a5aA1 LEU 127 HB3 -0.09 -0.10 0.19 -0.04 1.64 1.60 1a5aA1 LEU 127 HG -0.17 0.20 -0.21 -0.04 1.64 1.42 1a5aA1 LEU 127 HD13 -0.15 -0.02 -0.16 -0.04 0.93 0.55 1a5aA1 LEU 127 HD23 -0.22 -0.03 -0.33 -0.04 0.89 0.26 1a5aA1 VAL 128 H -0.21 0.32 0.01 -0.55 8.24 7.82 1a5aA1 VAL 128 HA -0.25 0.18 0.78 -0.75 4.13 4.09 1a5aA1 VAL 128 HB -0.34 0.07 0.11 -0.04 2.12 1.91 1a5aA1 VAL 128 HG13 -0.35 -0.06 -0.32 -0.04 0.97 0.20 1a5aA1 VAL 128 HG23 -0.07 0.03 -0.19 -0.04 0.95 0.68 1a5aA1 ALA 129 H -0.44 0.60 0.17 -0.55 8.40 8.18 1a5aA1 ALA 129 HA -0.26 0.08 0.30 -0.75 4.34 3.70 1a5aA1 ALA 129 HB3 -0.70 -0.02 0.02 -0.04 1.41 0.68 1a5aA1 ASP 130 H -0.25 -0.06 -0.13 -0.55 8.40 7.41 1a5aA1 ASP 130 HA -0.04 0.29 0.79 -0.75 4.63 4.92 1a5aA1 ASP 130 HB2 0.04 0.08 0.19 -0.04 2.71 2.97 1a5aA1 ASP 130 HB3 0.17 0.00 0.00 -0.04 2.70 2.83 1a5aA1 VAL 131 H -0.17 0.60 -0.45 -0.55 8.24 7.67 1a5aA1 VAL 131 HA -0.14 0.20 0.99 -0.75 4.13 4.43 1a5aA1 VAL 131 HB -0.35 0.06 0.11 -0.04 2.12 1.91 1a5aA1 VAL 131 HG13 -0.28 0.01 -0.25 -0.04 0.97 0.40 1a5aA1 VAL 131 HG23 -0.73 -0.05 -0.17 -0.04 0.95 -0.04 1a5aA1 PRO 132 HA 0.04 0.18 0.62 -0.51 4.44 4.77 1a5aA1 PRO 132 HB2 -0.00 -0.07 0.08 -0.04 2.28 2.25 1a5aA1 PRO 132 HB3 -0.01 0.11 0.09 -0.04 2.02 2.17 1a5aA1 PRO 132 HG2 -0.00 -0.15 0.01 -0.04 2.03 1.84 1a5aA1 PRO 132 HG3 -0.01 0.11 0.03 -0.04 2.03 2.12 1a5aA1 PRO 132 HD2 -0.04 0.11 0.20 -0.04 3.68 3.91 1a5aA1 PRO 132 HD3 -0.03 0.21 -0.08 -0.04 3.65 3.71 1a5aA1 VAL 133 H -0.02 0.21 0.16 -0.55 8.24 8.04 1a5aA1 VAL 133 HA -0.09 0.12 0.26 -0.75 4.13 3.67 1a5aA1 VAL 133 HB -0.03 0.06 0.04 -0.04 2.12 2.15 1a5aA1 VAL 133 HG13 -0.45 0.03 0.03 -0.04 0.97 0.54 1a5aA1 VAL 133 HG23 -0.08 -0.00 -0.01 -0.04 0.95 0.82 1a5aA1 GLU 134 H 0.00 0.03 -0.46 -0.55 8.60 7.62 1a5aA1 GLU 134 HA 0.03 0.13 0.40 -0.75 4.29 4.10 1a5aA1 GLU 134 HB2 0.00 -0.01 -0.01 -0.04 2.09 2.04 1a5aA1 GLU 134 HB3 0.01 0.04 0.05 -0.04 1.99 2.06 1a5aA1 GLU 134 HG2 -0.00 0.04 0.01 -0.04 2.34 2.34 1a5aA1 GLU 134 HG3 -0.00 0.03 -0.02 -0.04 2.34 2.32 1a5aA1 GLU 135 H 0.03 0.59 -0.25 -0.55 8.60 8.42 1a5aA1 GLU 135 HA 0.05 0.19 0.87 -0.75 4.29 4.65 1a5aA1 GLU 135 HB2 -0.01 0.06 0.05 -0.04 2.09 2.15 1a5aA1 GLU 135 HB3 0.05 -0.04 0.16 -0.04 1.99 2.12 1a5aA1 GLU 135 HG2 0.01 -0.09 -0.22 -0.04 2.34 2.00 1a5aA1 GLU 135 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 1a5aA1 SER 136 H 0.06 0.31 -0.25 -0.55 8.46 8.03 1a5aA1 SER 136 HA 0.23 0.06 0.43 -0.75 4.49 4.46 1a5aA1 SER 136 HB2 0.40 -0.04 -0.01 -0.04 3.95 4.26 1a5aA1 SER 136 HB3 0.31 0.06 -0.13 -0.04 3.93 4.12 1a5aA1 ALA 137 H 0.02 0.16 -0.24 -0.55 8.40 7.79 1a5aA1 ALA 137 HA -0.09 0.06 0.29 -0.75 4.34 3.84 1a5aA1 ALA 137 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1a5aA1 PRO 138 HA -0.06 0.06 0.39 -0.51 4.44 4.32 1a5aA1 PRO 138 HB2 -0.26 -0.02 -0.02 -0.04 2.28 1.94 1a5aA1 PRO 138 HB3 -0.06 0.02 0.09 -0.04 2.02 2.03 1a5aA1 PRO 138 HG2 0.04 0.04 0.02 -0.04 2.03 2.09 1a5aA1 PRO 138 HG3 0.03 0.04 0.04 -0.04 2.03 2.09 1a5aA1 PRO 138 HD2 0.12 0.14 -0.21 -0.04 3.68 3.70 1a5aA1 PRO 138 HD3 0.03 0.10 0.06 -0.04 3.65 3.80 1a5aA1 PHE 139 H 0.31 0.31 -0.15 -0.55 8.34 8.26 1a5aA1 PHE 139 HA 0.03 0.01 0.46 -0.75 4.62 4.37 1a5aA1 PHE 139 HB2 0.06 0.11 0.12 -0.04 3.15 3.39 1a5aA1 PHE 139 HB3 0.12 -0.01 -0.02 -0.04 3.06 3.11 1a5aA1 PHE 139 HD2 0.12 0.07 -0.00 -0.04 7.28 7.43 1a5aA1 PHE 139 HE2 0.03 0.03 -0.01 -0.04 7.38 7.38 1a5aA1 PHE 139 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 1a5aA1 ARG 140 H 0.13 0.55 -0.02 -0.55 8.46 8.57 1a5aA1 ARG 140 HA -0.04 0.08 0.48 -0.75 4.34 4.12 1a5aA1 ARG 140 HB2 0.07 0.15 0.08 -0.04 1.90 2.16 1a5aA1 ARG 140 HB3 0.24 -0.04 0.04 -0.04 1.80 1.99 1a5aA1 ARG 140 HG2 -0.01 0.07 -0.14 -0.04 1.67 1.55 1a5aA1 ARG 140 HG3 -0.07 0.02 -0.06 -0.04 1.67 1.51 1a5aA1 ARG 140 HD2 -0.10 0.18 -0.00 -0.04 3.22 3.25 1a5aA1 ARG 140 HD3 -0.31 -0.10 -0.10 -0.04 3.22 2.67 1a5aA1 GLN 141 H -0.05 0.44 -0.11 -0.55 8.47 8.20 1a5aA1 GLN 141 HA -0.06 0.09 0.45 -0.75 4.36 4.08 1a5aA1 GLN 141 HB2 -0.06 0.01 0.11 -0.04 2.15 2.16 1a5aA1 GLN 141 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.92 1a5aA1 GLN 141 HG2 -0.05 -0.01 0.02 -0.04 2.40 2.32 1a5aA1 GLN 141 HG3 -0.06 0.03 0.08 -0.04 2.39 2.40 1a5aA1 GLN 141 HE21 -0.04 -0.07 -0.06 -0.04 6.97 6.76 1a5aA1 GLN 141 HE22 -0.06 0.03 -0.01 -0.04 7.69 7.60 1a5aA1 ALA 142 H -0.14 0.39 -0.23 -0.55 8.40 7.87 1a5aA1 ALA 142 HA -0.02 0.00 0.38 -0.75 4.34 3.95 1a5aA1 ALA 142 HB3 -0.14 0.01 0.02 -0.04 1.41 1.26 1a5aA1 ALA 143 H -0.47 0.46 -0.21 -0.55 8.40 7.63 1a5aA1 ALA 143 HA -0.28 -0.02 0.35 -0.75 4.34 3.64 1a5aA1 ALA 143 HB3 -0.24 0.03 -0.02 -0.04 1.41 1.14 1a5aA1 LEU 144 H -0.09 0.64 -0.06 -0.55 8.37 8.31 1a5aA1 LEU 144 HA -0.01 0.08 0.44 -0.75 4.35 4.11 1a5aA1 LEU 144 HB2 -0.05 0.15 0.26 -0.04 1.64 1.96 1a5aA1 LEU 144 HB3 -0.04 -0.06 0.02 -0.04 1.64 1.52 1a5aA1 LEU 144 HG 0.00 -0.06 0.05 -0.04 1.64 1.59 1a5aA1 LEU 144 HD13 0.02 0.02 0.06 -0.04 0.93 0.98 1a5aA1 LEU 144 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 1a5aA1 ARG 145 H -0.10 0.54 -0.14 -0.55 8.46 8.21 1a5aA1 ARG 145 HA -0.14 -0.02 0.37 -0.75 4.34 3.80 1a5aA1 ARG 145 HB2 -0.23 0.09 0.14 -0.04 1.90 1.87 1a5aA1 ARG 145 HB3 -0.43 -0.07 0.03 -0.04 1.80 1.28 1a5aA1 ARG 145 HG2 -0.11 -0.04 0.06 -0.04 1.67 1.53 1a5aA1 ARG 145 HG3 -0.09 0.16 0.09 -0.04 1.67 1.79 1a5aA1 ARG 145 HD2 -0.10 -0.03 0.01 -0.04 3.22 3.06 1a5aA1 ARG 145 HD3 -0.06 -0.06 -0.01 -0.04 3.22 3.05 1a5aA1 HIS 146 H -0.02 0.35 -0.53 -0.55 8.41 7.66 1a5aA1 HIS 146 HA 0.02 0.15 0.88 -0.75 4.63 4.93 1a5aA1 HIS 146 HB2 0.11 0.01 0.01 -0.04 3.26 3.35 1a5aA1 HIS 146 HB3 0.07 0.00 0.07 -0.04 3.20 3.30 1a5aA1 HIS 146 HD2 0.03 0.31 0.04 -0.04 6.97 7.31 1a5aA1 HIS 146 HE1 0.01 -0.06 -0.06 -0.04 7.75 7.59 1a5aA1 ASN 147 H 0.00 0.47 -0.34 -0.55 8.53 8.12 1a5aA1 ASN 147 HA 0.04 -0.01 0.33 -0.75 4.76 4.37 1a5aA1 ASN 147 HB2 0.06 0.15 0.04 -0.04 2.88 3.10 1a5aA1 ASN 147 HB3 0.05 -0.10 0.24 -0.04 2.79 2.95 1a5aA1 ASN 147 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 1a5aA1 ASN 147 HD22 0.04 0.04 -0.13 -0.04 7.74 7.65 1a5aA1 ILE 148 H 0.09 0.64 -0.11 -0.55 8.25 8.32 1a5aA1 ILE 148 HA 0.13 0.37 0.79 -0.75 4.18 4.72 1a5aA1 ILE 148 HB 0.23 -0.15 -0.05 -0.04 1.89 1.88 1a5aA1 ILE 148 HG12 0.21 0.21 -0.36 -0.04 1.49 1.50 1a5aA1 ILE 148 HG13 0.33 -0.19 -0.11 -0.04 1.21 1.20 1a5aA1 ILE 148 HG23 0.25 -0.03 -0.42 -0.04 0.93 0.69 1a5aA1 ILE 148 HD13 0.13 -0.01 -0.29 -0.04 0.88 0.67 1a5aA1 ALA 149 H 0.12 0.87 0.39 -0.55 8.40 9.23 1a5aA1 ALA 149 HA 0.03 0.15 0.60 -0.75 4.34 4.37 1a5aA1 ALA 149 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.26 1a5aA1 PRO 150 HA -0.13 0.14 0.82 -0.51 4.44 4.77 1a5aA1 PRO 150 HB2 -0.25 -0.05 0.05 -0.04 2.28 1.98 1a5aA1 PRO 150 HB3 -0.06 -0.05 0.09 -0.04 2.02 1.96 1a5aA1 PRO 150 HG2 0.08 0.09 0.30 -0.04 2.03 2.46 1a5aA1 PRO 150 HG3 0.06 0.04 0.17 -0.04 2.03 2.26 1a5aA1 PRO 150 HD2 0.02 0.06 0.25 -0.04 3.68 3.97 1a5aA1 PRO 150 HD3 -0.00 0.28 0.17 -0.04 3.65 4.06 1a5aA1 ILE 151 H -0.27 0.47 0.26 -0.55 8.25 8.15 1a5aA1 ILE 151 HA -0.28 0.24 0.83 -0.75 4.18 4.22 1a5aA1 ILE 151 HB -0.25 -0.14 -0.04 -0.04 1.89 1.41 1a5aA1 ILE 151 HG12 -0.28 0.03 -0.11 -0.04 1.49 1.09 1a5aA1 ILE 151 HG13 -0.60 -0.08 -0.15 -0.04 1.21 0.34 1a5aA1 ILE 151 HG23 -0.26 0.03 -0.20 -0.04 0.93 0.47 1a5aA1 ILE 151 HD13 -0.70 0.07 -0.05 -0.04 0.88 0.17 1a5aA1 PHE 152 H 0.02 0.28 0.26 -0.55 8.34 8.36 1a5aA1 PHE 152 HA -0.03 0.15 0.96 -0.75 4.62 4.94 1a5aA1 PHE 152 HB2 0.02 0.06 0.07 -0.04 3.15 3.26 1a5aA1 PHE 152 HB3 0.01 -0.02 -0.01 -0.04 3.06 3.00 1a5aA1 PHE 152 HD2 0.03 0.03 -0.05 -0.04 7.28 7.24 1a5aA1 PHE 152 HE2 0.04 0.10 -0.26 -0.04 7.38 7.23 1a5aA1 PHE 152 HZ 0.01 -0.06 -0.11 -0.04 7.32 7.12 1a5aA1 ILE 153 H 0.12 0.14 0.15 -0.55 8.25 8.12 1a5aA1 ILE 153 HA 0.14 0.26 0.84 -0.75 4.18 4.66 1a5aA1 ILE 153 HB -0.03 -0.03 0.14 -0.04 1.89 1.93 1a5aA1 ILE 153 HG12 -0.43 0.04 -0.06 -0.04 1.49 0.99 1a5aA1 ILE 153 HG13 -0.22 -0.03 -0.13 -0.04 1.21 0.79 1a5aA1 ILE 153 HG23 0.00 -0.01 -0.24 -0.04 0.93 0.64 1a5aA1 ILE 153 HD13 -0.32 -0.00 -0.04 -0.04 0.88 0.47 1a5aA1 CYS 154 H 0.14 0.88 0.25 -0.55 8.50 9.22 1a5aA1 CYS 154 HA 0.04 0.10 0.79 -0.75 4.58 4.75 1a5aA1 CYS 154 HB2 0.07 0.02 -0.07 -0.04 2.97 2.94 1a5aA1 CYS 154 HB3 0.06 -0.05 0.10 -0.04 2.97 3.04 1a5aA1 PRO 155 HA 0.00 0.12 0.53 -0.51 4.44 4.58 1a5aA1 PRO 155 HB2 -0.02 -0.09 -0.01 -0.04 2.28 2.13 1a5aA1 PRO 155 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 1a5aA1 PRO 155 HG2 -0.01 -0.04 -0.16 -0.04 2.03 1.78 1a5aA1 PRO 155 HG3 -0.01 0.05 -0.02 -0.04 2.03 2.01 1a5aA1 PRO 155 HD2 0.01 0.05 0.23 -0.04 3.68 3.92 1a5aA1 PRO 155 HD3 0.02 0.32 -0.09 -0.04 3.65 3.86 1a5aA1 PRO 156 HA -0.03 0.12 0.72 -0.51 4.44 4.74 1a5aA1 PRO 156 HB2 -0.08 0.23 0.13 -0.04 2.28 2.51 1a5aA1 PRO 156 HB3 -0.13 0.02 0.16 -0.04 2.02 2.03 1a5aA1 PRO 156 HG2 -0.07 -0.00 0.03 -0.04 2.03 1.95 1a5aA1 PRO 156 HG3 -0.16 0.05 -0.08 -0.04 2.03 1.80 1a5aA1 PRO 156 HD2 -0.05 0.06 0.15 -0.04 3.68 3.81 1a5aA1 PRO 156 HD3 -0.09 0.14 -0.06 -0.04 3.65 3.60 1a5aA1 ASN 157 H -0.03 0.07 -0.24 -0.55 8.53 7.78 1a5aA1 ASN 157 HA -0.01 0.21 0.69 -0.75 4.76 4.89 1a5aA1 ASN 157 HB2 -0.01 0.00 0.15 -0.04 2.88 2.98 1a5aA1 ASN 157 HB3 -0.02 0.02 0.05 -0.04 2.79 2.80 1a5aA1 ASN 157 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.95 1a5aA1 ASN 157 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 1a5aA1 ALA 158 H -0.00 0.27 -0.78 -0.55 8.40 7.35 1a5aA1 ALA 158 HA -0.01 0.00 0.57 -0.75 4.34 4.15 1a5aA1 ALA 158 HB3 -0.00 0.01 0.02 -0.04 1.41 1.39 1a5aA1 ASP 159 H -0.01 0.01 0.16 -0.55 8.40 8.02 1a5aA1 ASP 159 HA 0.04 0.31 0.81 -0.75 4.63 5.04 1a5aA1 ASP 159 HB2 0.01 0.03 0.16 -0.04 2.71 2.87 1a5aA1 ASP 159 HB3 0.00 0.13 -0.07 -0.04 2.70 2.73 1a5aA1 ASP 160 H 0.04 0.21 0.14 -0.55 8.40 8.24 1a5aA1 ASP 160 HA 0.08 0.16 0.37 -0.75 4.63 4.49 1a5aA1 ASP 160 HB2 0.08 0.04 0.14 -0.04 2.71 2.93 1a5aA1 ASP 160 HB3 0.02 -0.02 0.09 -0.04 2.70 2.75 1a5aA1 ASP 161 H -0.03 0.10 -0.03 -0.55 8.40 7.90 1a5aA1 ASP 161 HA -0.11 0.14 0.42 -0.75 4.63 4.33 1a5aA1 ASP 161 HB2 -0.05 -0.05 0.08 -0.04 2.71 2.64 1a5aA1 ASP 161 HB3 -0.08 0.07 0.03 -0.04 2.70 2.68 1a5aA1 LEU 162 H -0.05 0.02 -0.30 -0.55 8.37 7.49 1a5aA1 LEU 162 HA -0.12 0.03 0.35 -0.75 4.35 3.86 1a5aA1 LEU 162 HB2 -0.05 -0.01 0.13 -0.04 1.64 1.66 1a5aA1 LEU 162 HB3 -0.03 -0.02 0.18 -0.04 1.64 1.73 1a5aA1 LEU 162 HG -0.05 0.09 -0.17 -0.04 1.64 1.47 1a5aA1 LEU 162 HD13 -0.08 -0.01 0.10 -0.04 0.93 0.90 1a5aA1 LEU 162 HD23 -0.02 0.00 0.08 -0.04 0.89 0.91 1a5aA1 LEU 163 H -0.03 0.45 -0.19 -0.55 8.37 8.05 1a5aA1 LEU 163 HA -0.01 -0.00 0.33 -0.75 4.35 3.92 1a5aA1 LEU 163 HB2 0.11 0.13 0.17 -0.04 1.64 2.01 1a5aA1 LEU 163 HB3 0.21 0.04 -0.08 -0.04 1.64 1.77 1a5aA1 LEU 163 HG -0.00 0.07 -0.08 -0.04 1.64 1.58 1a5aA1 LEU 163 HD13 -0.08 -0.03 -0.18 -0.04 0.93 0.59 1a5aA1 LEU 163 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 1a5aA1 ARG 164 H -0.18 0.42 -0.21 -0.55 8.46 7.94 1a5aA1 ARG 164 HA -0.42 0.12 0.45 -0.75 4.34 3.74 1a5aA1 ARG 164 HB2 -0.28 0.05 0.16 -0.04 1.90 1.78 1a5aA1 ARG 164 HB3 -0.38 -0.01 0.04 -0.04 1.80 1.42 1a5aA1 ARG 164 HG2 -1.42 0.03 0.00 -0.04 1.67 0.24 1a5aA1 ARG 164 HG3 -0.39 0.24 0.05 -0.04 1.67 1.52 1a5aA1 ARG 164 HD2 -0.23 -0.07 -0.02 -0.04 3.22 2.85 1a5aA1 ARG 164 HD3 -0.37 0.03 -0.01 -0.04 3.22 2.84 1a5aA1 GLN 165 H -0.27 0.44 -0.04 -0.55 8.47 8.06 1a5aA1 GLN 165 HA -0.70 0.06 0.46 -0.75 4.36 3.43 1a5aA1 GLN 165 HB2 -0.35 0.02 0.19 -0.04 2.15 1.97 1a5aA1 GLN 165 HB3 -0.82 -0.05 -0.01 -0.04 2.02 1.09 1a5aA1 GLN 165 HG2 -0.43 0.02 0.01 -0.04 2.40 1.96 1a5aA1 GLN 165 HG3 -0.26 0.10 0.02 -0.04 2.39 2.21 1a5aA1 GLN 165 HE21 0.02 -0.04 -0.11 -0.04 6.97 6.80 1a5aA1 GLN 165 HE22 0.00 0.06 -0.04 -0.04 7.69 7.66 1a5aA1 VAL 166 H -0.23 0.63 0.00 -0.55 8.24 8.09 1a5aA1 VAL 166 HA -0.22 -0.05 0.37 -0.75 4.13 3.48 1a5aA1 VAL 166 HB -0.05 0.13 0.09 -0.04 2.12 2.25 1a5aA1 VAL 166 HG13 0.08 -0.01 -0.19 -0.04 0.97 0.81 1a5aA1 VAL 166 HG23 -0.07 -0.02 -0.02 -0.04 0.95 0.80 1a5aA1 ALA 167 H -0.09 0.34 -0.41 -0.55 8.40 7.70 1a5aA1 ALA 167 HA 0.05 -0.07 0.33 -0.75 4.34 3.89 1a5aA1 ALA 167 HB3 0.06 0.07 0.04 -0.04 1.41 1.55 1a5aA1 SER 168 H -0.14 0.37 -0.06 -0.55 8.46 8.08 1a5aA1 SER 168 HA 0.04 0.18 0.64 -0.75 4.49 4.59 1a5aA1 SER 168 HB2 0.05 -0.07 0.06 -0.04 3.95 3.94 1a5aA1 SER 168 HB3 -0.05 -0.01 0.10 -0.04 3.93 3.92 1a5aA1 TYR 169 H -0.04 0.53 -0.07 -0.55 8.29 8.16 1a5aA1 TYR 169 HA 0.03 0.04 0.60 -0.75 4.56 4.48 1a5aA1 TYR 169 HB2 -0.37 0.00 0.06 -0.04 3.06 2.72 1a5aA1 TYR 169 HB3 -0.11 -0.11 -0.06 -0.04 2.98 2.66 1a5aA1 TYR 169 HD2 -0.34 -0.02 -0.17 -0.04 7.15 6.58 1a5aA1 TYR 169 HE2 -0.12 -0.01 -0.03 -0.04 6.85 6.66 1a5aA1 GLY 170 H 0.21 0.50 0.02 -0.55 8.43 8.62 1a5aA1 GLY 170 HA2 0.34 0.23 0.60 -0.51 4.01 4.67 1a5aA1 GLY 170 HA3 0.26 -0.08 0.36 -0.51 4.01 4.04 1a5aA1 ARG 171 H 0.00 0.44 0.25 -0.55 8.46 8.60 1a5aA1 ARG 171 HA 0.04 0.17 0.71 -0.75 4.34 4.51 1a5aA1 ARG 171 HB2 0.01 -0.09 0.06 -0.04 1.90 1.84 1a5aA1 ARG 171 HB3 0.04 -0.06 0.04 -0.04 1.80 1.78 1a5aA1 ARG 171 HG2 0.08 0.12 -0.38 -0.04 1.67 1.45 1a5aA1 ARG 171 HG3 0.05 -0.03 -0.03 -0.04 1.67 1.61 1a5aA1 ARG 171 HD2 0.06 -0.12 0.05 -0.04 3.22 3.16 1a5aA1 ARG 171 HD3 0.07 0.38 0.03 -0.04 3.22 3.65 1a5aA1 GLY 172 H 0.04 0.18 0.04 -0.55 8.43 8.14 1a5aA1 GLY 172 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 1a5aA1 GLY 172 HA3 -0.40 0.10 0.54 -0.51 4.01 3.74 1a5aA1 TYR 173 H -0.24 0.56 -0.22 -0.55 8.29 7.84 1a5aA1 TYR 173 HA -0.06 0.12 0.01 -0.75 4.56 3.88 1a5aA1 TYR 173 HB2 0.02 0.16 -0.02 -0.04 3.06 3.19 1a5aA1 TYR 173 HB3 0.18 0.17 -0.11 -0.04 2.98 3.18 1a5aA1 TYR 173 HD2 -0.27 0.05 -0.56 -0.04 7.15 6.33 1a5aA1 TYR 173 HE2 0.08 -0.04 -0.25 -0.04 6.85 6.59 1a5aA1 THR 174 H 0.14 0.63 -0.14 -0.55 8.28 8.36 1a5aA1 THR 174 HA 0.11 0.11 0.79 -0.75 4.39 4.65 1a5aA1 THR 174 HB 0.06 -0.10 -0.03 -0.04 4.32 4.21 1a5aA1 THR 174 HG23 0.09 -0.02 -0.22 -0.04 1.22 1.03 1a5aA1 TYR 175 H 0.24 0.54 0.18 -0.55 8.29 8.69 1a5aA1 TYR 175 HA 0.22 0.15 0.62 -0.75 4.56 4.80 1a5aA1 TYR 175 HB2 0.09 0.04 -0.07 -0.04 3.06 3.07 1a5aA1 TYR 175 HB3 0.07 -0.11 0.10 -0.04 2.98 2.99 1a5aA1 TYR 175 HD2 0.13 -0.02 -0.27 -0.04 7.15 6.95 1a5aA1 TYR 175 HE2 0.07 -0.03 -0.12 -0.04 6.85 6.72 1a5aA1 LEU 176 H 0.03 0.67 0.22 -0.55 8.37 8.74 1a5aA1 LEU 176 HA 0.12 0.28 0.52 -0.75 4.35 4.52 1a5aA1 LEU 176 HB2 0.04 0.07 -0.13 -0.04 1.64 1.58 1a5aA1 LEU 176 HB3 0.04 -0.15 0.03 -0.04 1.64 1.52 1a5aA1 LEU 176 HG 0.04 -0.03 0.02 -0.04 1.64 1.63 1a5aA1 LEU 176 HD13 0.02 0.04 -0.06 -0.04 0.93 0.89 1a5aA1 LEU 176 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 1a5aA1 ALA 190 HA -0.02 -0.07 0.20 -0.75 4.34 3.69 1a5aA1 ALA 190 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 1a5aA1 LEU 191 H -0.01 0.29 0.22 -0.55 8.37 8.32 1a5aA1 LEU 191 HA -0.03 0.14 0.76 -0.75 4.35 4.47 1a5aA1 LEU 191 HB2 0.05 0.05 0.17 -0.04 1.64 1.86 1a5aA1 LEU 191 HB3 0.19 -0.03 0.04 -0.04 1.64 1.80 1a5aA1 LEU 191 HG 0.01 -0.06 0.02 -0.04 1.64 1.56 1a5aA1 LEU 191 HD13 0.01 0.06 -0.01 -0.04 0.93 0.94 1a5aA1 LEU 191 HD23 0.20 -0.03 -0.03 -0.04 0.89 0.99 1a5aA1 PRO 192 HA 0.01 0.09 0.51 -0.51 4.44 4.54 1a5aA1 PRO 192 HB2 -0.37 -0.15 0.10 -0.04 2.28 1.82 1a5aA1 PRO 192 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 1a5aA1 PRO 192 HG2 -0.10 0.05 0.10 -0.04 2.03 2.04 1a5aA1 PRO 192 HG3 -0.02 0.11 0.10 -0.04 2.03 2.17 1a5aA1 PRO 192 HD2 -0.16 0.05 0.22 -0.04 3.68 3.76 1a5aA1 PRO 192 HD3 -0.09 0.24 0.29 -0.04 3.65 4.05 1a5aA1 LEU 193 H 0.04 0.20 0.19 -0.55 8.37 8.26 1a5aA1 LEU 193 HA 0.00 0.08 0.33 -0.75 4.35 4.01 1a5aA1 LEU 193 HB2 0.04 0.04 0.15 -0.04 1.64 1.83 1a5aA1 LEU 193 HB3 0.06 -0.01 0.15 -0.04 1.64 1.81 1a5aA1 LEU 193 HG 0.04 0.07 -0.16 -0.04 1.64 1.55 1a5aA1 LEU 193 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 1a5aA1 LEU 193 HD23 0.04 0.02 0.01 -0.04 0.89 0.92 1a5aA1 HIS 194 H 0.15 0.08 -0.13 -0.55 8.41 7.96 1a5aA1 HIS 194 HA -0.00 0.20 0.35 -0.75 4.63 4.42 1a5aA1 HIS 194 HB2 0.00 0.09 0.08 -0.04 3.26 3.40 1a5aA1 HIS 194 HB3 0.01 0.02 0.10 -0.04 3.20 3.29 1a5aA1 HIS 194 HD2 0.02 -0.05 0.01 -0.04 6.97 6.90 1a5aA1 HIS 194 HE1 0.02 0.01 -0.06 -0.04 7.75 7.68 1a5aA1 HIS 195 H -0.39 0.17 -0.56 -0.55 8.41 7.08 1a5aA1 HIS 195 HA -0.29 0.04 0.38 -0.75 4.63 4.01 1a5aA1 HIS 195 HB2 -0.42 -0.07 0.10 -0.04 3.26 2.83 1a5aA1 HIS 195 HB3 -0.23 0.30 0.16 -0.04 3.20 3.39 1a5aA1 HIS 195 HD2 -0.10 0.00 0.01 -0.04 6.97 6.85 1a5aA1 HIS 195 HE1 -0.03 -0.04 -0.09 -0.04 7.75 7.55 1a5aA1 LEU 196 H -0.10 0.40 -0.09 -0.55 8.37 8.03 1a5aA1 LEU 196 HA -0.28 0.00 0.31 -0.75 4.35 3.62 1a5aA1 LEU 196 HB2 -0.05 0.08 0.14 -0.04 1.64 1.76 1a5aA1 LEU 196 HB3 -0.06 -0.01 -0.04 -0.04 1.64 1.49 1a5aA1 LEU 196 HG -0.02 0.01 -0.07 -0.04 1.64 1.52 1a5aA1 LEU 196 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 1a5aA1 LEU 196 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.67 1a5aA1 ILE 197 H -0.06 0.54 -0.03 -0.55 8.25 8.15 1a5aA1 ILE 197 HA -0.06 -0.02 0.25 -0.75 4.18 3.60 1a5aA1 ILE 197 HB -0.01 0.04 0.08 -0.04 1.89 1.96 1a5aA1 ILE 197 HG12 -0.02 -0.07 -0.08 -0.04 1.49 1.28 1a5aA1 ILE 197 HG13 -0.02 -0.03 0.04 -0.04 1.21 1.16 1a5aA1 ILE 197 HG23 -0.03 0.02 -0.20 -0.04 0.93 0.68 1a5aA1 ILE 197 HD13 0.01 -0.01 -0.28 -0.04 0.88 0.56 1a5aA1 GLU 198 H -0.06 0.52 -0.19 -0.55 8.60 8.33 1a5aA1 GLU 198 HA -0.07 0.05 0.43 -0.75 4.29 3.94 1a5aA1 GLU 198 HB2 -0.00 0.33 0.22 -0.04 2.09 2.60 1a5aA1 GLU 198 HB3 -0.04 -0.08 -0.02 -0.04 1.99 1.81 1a5aA1 GLU 198 HG2 0.05 -0.06 0.03 -0.04 2.34 2.32 1a5aA1 GLU 198 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.31 1a5aA1 LYS 199 H -0.22 0.65 -0.08 -0.55 8.42 8.22 1a5aA1 LYS 199 HA -0.43 -0.01 0.51 -0.75 4.32 3.64 1a5aA1 LYS 199 HB2 -0.40 0.25 0.19 -0.04 1.87 1.87 1a5aA1 LYS 199 HB3 -0.31 -0.09 -0.01 -0.04 1.79 1.34 1a5aA1 LYS 199 HG2 -0.20 0.02 0.05 -0.04 1.46 1.29 1a5aA1 LYS 199 HG3 -0.27 -0.10 -0.01 -0.04 1.46 1.04 1a5aA1 LYS 199 HD2 -0.30 -0.04 0.02 -0.04 1.69 1.33 1a5aA1 LYS 199 HD3 -0.41 0.03 0.06 -0.04 1.68 1.32 1a5aA1 LYS 199 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 1a5aA1 LYS 199 HE3 0.08 -0.06 -0.01 -0.04 2.99 2.96 1a5aA1 LEU 200 H -0.16 0.67 -0.17 -0.55 8.37 8.16 1a5aA1 LEU 200 HA -0.00 0.01 0.35 -0.75 4.35 3.94 1a5aA1 LEU 200 HB2 -0.07 0.16 0.10 -0.04 1.64 1.78 1a5aA1 LEU 200 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.51 1a5aA1 LEU 200 HG -0.05 0.03 -0.05 -0.04 1.64 1.53 1a5aA1 LEU 200 HD13 -0.01 -0.03 -0.18 -0.04 0.93 0.66 1a5aA1 LEU 200 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1a5aA1 LYS 201 H -0.12 0.51 -0.10 -0.55 8.42 8.15 1a5aA1 LYS 201 HA -0.10 0.09 0.33 -0.75 4.32 3.88 1a5aA1 LYS 201 HB2 -0.11 0.06 0.13 -0.04 1.87 1.90 1a5aA1 LYS 201 HB3 -0.12 -0.03 0.03 -0.04 1.79 1.63 1a5aA1 LYS 201 HG2 -0.08 -0.04 0.02 -0.04 1.46 1.31 1a5aA1 LYS 201 HG3 -0.08 0.41 0.12 -0.04 1.46 1.86 1a5aA1 LYS 201 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.56 1a5aA1 LYS 201 HD3 -0.05 0.07 -0.02 -0.04 1.68 1.63 1a5aA1 LYS 201 HE2 -0.05 -0.06 -0.10 -0.04 2.99 2.74 1a5aA1 LYS 201 HE3 -0.07 0.01 0.03 -0.04 2.99 2.91 1a5aA1 GLU 202 H -0.22 0.47 -0.22 -0.55 8.60 8.08 1a5aA1 GLU 202 HA -0.14 0.01 0.44 -0.75 4.29 3.84 1a5aA1 GLU 202 HB2 -0.22 0.04 0.15 -0.04 2.09 2.02 1a5aA1 GLU 202 HB3 -0.57 0.11 0.19 -0.04 1.99 1.68 1a5aA1 GLU 202 HG2 -0.08 0.01 -0.17 -0.04 2.34 2.06 1a5aA1 GLU 202 HG3 -0.06 -0.04 0.05 -0.04 2.34 2.25 1a5aA1 TYR 203 H -0.20 0.46 -0.26 -0.55 8.29 7.74 1a5aA1 TYR 203 HA 0.13 0.03 0.48 -0.75 4.56 4.44 1a5aA1 TYR 203 HB2 -0.01 0.07 0.08 -0.04 3.06 3.16 1a5aA1 TYR 203 HB3 0.00 -0.06 0.12 -0.04 2.98 3.01 1a5aA1 TYR 203 HD2 -0.01 0.04 -0.23 -0.04 7.15 6.91 1a5aA1 TYR 203 HE2 -0.03 -0.08 -0.07 -0.04 6.85 6.64 1a5aA1 HIS 204 H -0.00 0.29 -0.82 -0.55 8.41 7.34 1a5aA1 HIS 204 HA 0.01 0.06 0.26 -0.75 4.63 4.21 1a5aA1 HIS 204 HB2 0.04 0.17 0.02 -0.04 3.26 3.45 1a5aA1 HIS 204 HB3 0.03 -0.07 0.17 -0.04 3.20 3.29 1a5aA1 HIS 204 HD2 0.02 -0.05 0.01 -0.04 6.97 6.90 1a5aA1 HIS 204 HE1 0.03 -0.07 0.05 -0.04 7.75 7.71 1a5aA1 ALA 205 H 0.06 0.52 -0.13 -0.55 8.40 8.31 1a5aA1 ALA 205 HA 0.07 0.21 0.33 -0.75 4.34 4.20 1a5aA1 ALA 205 HB3 0.04 -0.07 -0.04 -0.04 1.41 1.30 1a5aA1 ALA 206 H 0.05 0.11 -0.05 -0.55 8.40 7.97 1a5aA1 ALA 206 HA 0.01 0.12 0.30 -0.75 4.34 4.02 1a5aA1 ALA 206 HB3 0.04 0.01 -0.46 -0.04 1.41 0.95 1a5aA1 PRO 207 HA -0.21 0.02 0.36 -0.51 4.44 4.10 1a5aA1 PRO 207 HB2 -1.31 0.00 0.03 -0.04 2.28 0.97 1a5aA1 PRO 207 HB3 -0.82 0.04 0.07 -0.04 2.02 1.27 1a5aA1 PRO 207 HG2 -0.62 0.04 0.05 -0.04 2.03 1.46 1a5aA1 PRO 207 HG3 -0.29 0.07 0.07 -0.04 2.03 1.84 1a5aA1 PRO 207 HD2 -0.07 0.21 0.01 -0.04 3.68 3.79 1a5aA1 PRO 207 HD3 -0.06 0.14 0.12 -0.04 3.65 3.82 1a5aA1 ALA 208 H -0.11 0.14 0.18 -0.55 8.40 8.06 1a5aA1 ALA 208 HA 0.02 0.15 0.72 -0.75 4.34 4.47 1a5aA1 ALA 208 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.39 1a5aA1 LEU 209 H 0.02 0.69 0.26 -0.55 8.37 8.80 1a5aA1 LEU 209 HA -0.06 0.19 0.66 -0.75 4.35 4.38 1a5aA1 LEU 209 HB2 -0.29 -0.04 -0.07 -0.04 1.64 1.20 1a5aA1 LEU 209 HB3 -0.24 -0.04 -0.39 -0.04 1.64 0.93 1a5aA1 LEU 209 HG -0.16 0.09 -0.36 -0.04 1.64 1.16 1a5aA1 LEU 209 HD13 -0.66 -0.00 -0.32 -0.04 0.93 -0.10 1a5aA1 LEU 209 HD23 0.09 0.03 -0.40 -0.04 0.89 0.57 1a5aA1 GLN 210 H -0.03 0.70 0.21 -0.55 8.47 8.80 1a5aA1 GLN 210 HA 0.01 0.02 0.58 -0.75 4.36 4.22 1a5aA1 GLN 210 HB2 0.01 0.14 0.22 -0.04 2.15 2.48 1a5aA1 GLN 210 HB3 0.03 -0.02 0.16 -0.04 2.02 2.16 1a5aA1 GLN 210 HG2 0.04 -0.02 0.06 -0.04 2.40 2.44 1a5aA1 GLN 210 HG3 0.05 0.03 0.05 -0.04 2.39 2.49 1a5aA1 GLN 210 HE21 0.21 -0.09 0.11 -0.04 6.97 7.16 1a5aA1 GLN 210 HE22 0.08 0.01 0.07 -0.04 7.69 7.81 1a5aA1 GLY 211 H 0.00 0.80 0.28 -0.55 8.43 8.96 1a5aA1 GLY 211 HA2 -0.08 0.19 0.87 -0.51 4.01 4.48 1a5aA1 GLY 211 HA3 -0.15 -0.02 0.31 -0.51 4.01 3.64 1a5aA1 PHE 212 H 0.23 0.14 0.01 -0.55 8.34 8.17 1a5aA1 PHE 212 HA 0.08 0.02 0.66 -0.75 4.62 4.62 1a5aA1 PHE 212 HB2 0.07 0.01 0.12 -0.04 3.15 3.31 1a5aA1 PHE 212 HB3 0.05 0.04 0.12 -0.04 3.06 3.22 1a5aA1 PHE 212 HD2 0.05 0.01 -0.03 -0.04 7.28 7.26 1a5aA1 PHE 212 HE2 0.03 0.00 -0.01 -0.04 7.38 7.36 1a5aA1 PHE 212 HZ 0.03 0.00 -0.00 -0.04 7.32 7.31 1a5aA1 GLY 213 H -0.53 0.09 0.20 -0.55 8.43 7.65 1a5aA1 GLY 213 HA2 -0.27 -0.05 0.29 -0.51 4.01 3.47 1a5aA1 GLY 213 HA3 -0.44 0.05 0.34 -0.51 4.01 3.44 1a5aA1 ILE 214 H -0.00 0.21 -0.35 -0.55 8.25 7.55 1a5aA1 ILE 214 HA 0.04 0.08 0.59 -0.75 4.18 4.13 1a5aA1 ILE 214 HB 0.12 0.03 -0.08 -0.04 1.89 1.92 1a5aA1 ILE 214 HG12 0.05 -0.04 -0.43 -0.04 1.49 1.02 1a5aA1 ILE 214 HG13 0.06 0.08 -0.11 -0.04 1.21 1.19 1a5aA1 ILE 214 HG23 0.13 -0.02 -0.27 -0.04 0.93 0.73 1a5aA1 ILE 214 HD13 0.05 -0.01 -0.22 -0.04 0.88 0.65 1a5aA1 SER 215 H 0.04 0.25 0.17 -0.55 8.46 8.38 1a5aA1 SER 215 HA 0.27 0.17 0.81 -0.75 4.49 4.99 1a5aA1 SER 215 HB2 0.06 0.02 0.08 -0.04 3.95 4.08 1a5aA1 SER 215 HB3 0.05 -0.09 -0.11 -0.04 3.93 3.74 1a5aA1 SER 216 H 0.04 0.13 0.16 -0.55 8.46 8.25 1a5aA1 SER 216 HA 0.06 0.29 0.77 -0.75 4.49 4.86 1a5aA1 SER 216 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 1a5aA1 SER 216 HB3 0.04 0.13 -0.09 -0.04 3.93 3.97 1a5aA1 PRO 217 HA -0.17 0.15 0.39 -0.51 4.44 4.30 1a5aA1 PRO 217 HB2 -0.06 -0.03 0.08 -0.04 2.28 2.22 1a5aA1 PRO 217 HB3 -0.11 0.20 0.03 -0.04 2.02 2.10 1a5aA1 PRO 217 HG2 -0.08 0.08 0.05 -0.04 2.03 2.04 1a5aA1 PRO 217 HG3 -0.18 0.07 -0.15 -0.04 2.03 1.73 1a5aA1 PRO 217 HD2 -0.02 0.09 0.21 -0.04 3.68 3.92 1a5aA1 PRO 217 HD3 -0.05 0.20 0.17 -0.04 3.65 3.93 1a5aA1 GLU 218 H -0.03 0.12 -0.18 -0.55 8.60 7.97 1a5aA1 GLU 218 HA -0.02 0.13 0.39 -0.75 4.29 4.03 1a5aA1 GLU 218 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 1a5aA1 GLU 218 HB3 -0.00 -0.03 -0.02 -0.04 1.99 1.89 1a5aA1 GLU 218 HG2 0.00 -0.00 -0.08 -0.04 2.34 2.22 1a5aA1 GLU 218 HG3 -0.01 0.03 0.07 -0.04 2.34 2.40 1a5aA1 GLN 219 H -0.02 0.25 -0.40 -0.55 8.47 7.76 1a5aA1 GLN 219 HA 0.01 0.05 0.49 -0.75 4.36 4.16 1a5aA1 GLN 219 HB2 0.00 0.21 0.28 -0.04 2.15 2.60 1a5aA1 GLN 219 HB3 0.02 0.02 0.00 -0.04 2.02 2.03 1a5aA1 GLN 219 HG2 0.01 -0.07 0.07 -0.04 2.40 2.38 1a5aA1 GLN 219 HG3 0.01 -0.02 0.25 -0.04 2.39 2.60 1a5aA1 GLN 219 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.92 1a5aA1 GLN 219 HE22 -0.01 0.43 0.12 -0.04 7.69 8.18 1a5aA1 VAL 220 H -0.05 0.26 -0.10 -0.55 8.24 7.80 1a5aA1 VAL 220 HA 0.01 -0.02 0.31 -0.75 4.13 3.67 1a5aA1 VAL 220 HB -0.10 0.14 0.07 -0.04 2.12 2.20 1a5aA1 VAL 220 HG13 -0.02 0.07 -0.23 -0.04 0.97 0.74 1a5aA1 VAL 220 HG23 -0.17 -0.01 -0.05 -0.04 0.95 0.67 1a5aA1 SER 221 H -0.03 0.42 -0.03 -0.55 8.46 8.27 1a5aA1 SER 221 HA -0.01 0.19 0.42 -0.75 4.49 4.33 1a5aA1 SER 221 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 1a5aA1 SER 221 HB3 -0.03 0.17 0.15 -0.04 3.93 4.19 1a5aA1 ALA 222 H -0.00 0.41 -0.28 -0.55 8.40 7.99 1a5aA1 ALA 222 HA 0.01 0.01 0.36 -0.75 4.34 3.96 1a5aA1 ALA 222 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1a5aA1 ALA 223 H 0.02 0.58 -0.12 -0.55 8.40 8.34 1a5aA1 ALA 223 HA 0.03 -0.08 0.42 -0.75 4.34 3.95 1a5aA1 ALA 223 HB3 0.03 0.03 0.09 -0.04 1.41 1.51 1a5aA1 VAL 224 H 0.01 0.61 -0.07 -0.55 8.24 8.24 1a5aA1 VAL 224 HA 0.01 0.36 0.43 -0.75 4.13 4.18 1a5aA1 VAL 224 HB 0.01 0.09 0.12 -0.04 2.12 2.29 1a5aA1 VAL 224 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1a5aA1 VAL 224 HG23 0.02 0.03 0.00 -0.04 0.95 0.97 1a5aA1 ARG 225 H 0.01 0.53 -0.30 -0.55 8.46 8.14 1a5aA1 ARG 225 HA 0.00 0.02 0.34 -0.75 4.34 3.95 1a5aA1 ARG 225 HB2 0.00 0.19 0.12 -0.04 1.90 2.18 1a5aA1 ARG 225 HB3 0.01 0.03 0.13 -0.04 1.80 1.93 1a5aA1 ARG 225 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 1a5aA1 ARG 225 HG3 -0.00 0.01 0.04 -0.04 1.67 1.68 1a5aA1 ARG 225 HD2 0.00 -0.06 -0.03 -0.04 3.22 3.10 1a5aA1 ARG 225 HD3 -0.00 -0.05 -0.01 -0.04 3.22 3.11 1a5aA1 ALA 226 H 0.01 0.54 -0.12 -0.55 8.40 8.29 1a5aA1 ALA 226 HA 0.02 -0.03 0.44 -0.75 4.34 4.02 1a5aA1 ALA 226 HB3 0.03 -0.03 0.11 -0.04 1.41 1.47 1a5aA1 GLY 227 H 0.00 0.50 -0.64 -0.55 8.43 7.75 1a5aA1 GLY 227 HA2 -0.01 0.09 0.26 -0.51 4.01 3.84 1a5aA1 GLY 227 HA3 -0.01 0.04 0.77 -0.51 4.01 4.30 1a5aA1 ALA 228 H 0.00 0.37 0.01 -0.55 8.40 8.23 1a5aA1 ALA 228 HA -0.03 -0.00 0.57 -0.75 4.34 4.13 1a5aA1 ALA 228 HB3 -0.00 -0.03 -0.02 -0.04 1.41 1.32 1a5aA1 ALA 229 H -0.08 0.30 0.28 -0.55 8.40 8.35 1a5aA1 ALA 229 HA -0.02 0.14 0.39 -0.75 4.34 4.09 1a5aA1 ALA 229 HB3 -0.23 0.01 0.06 -0.04 1.41 1.20 1a5aA1 GLY 230 H 0.00 0.11 -0.46 -0.55 8.43 7.53 1a5aA1 GLY 230 HA2 0.05 0.08 0.34 -0.51 4.01 3.97 1a5aA1 GLY 230 HA3 0.07 0.07 0.58 -0.51 4.01 4.22 1a5aA1 ALA 231 H 0.07 0.74 0.30 -0.55 8.40 8.97 1a5aA1 ALA 231 HA -0.01 0.15 0.94 -0.75 4.34 4.66 1a5aA1 ALA 231 HB3 0.09 0.00 -0.08 -0.04 1.41 1.39 1a5aA1 ILE 232 H -0.06 0.75 0.12 -0.55 8.25 8.50 1a5aA1 ILE 232 HA -0.14 0.34 0.91 -0.75 4.18 4.53 1a5aA1 ILE 232 HB -0.25 -0.09 -0.01 -0.04 1.89 1.50 1a5aA1 ILE 232 HG12 -0.22 0.07 -0.23 -0.04 1.49 1.07 1a5aA1 ILE 232 HG13 -0.28 -0.06 -0.47 -0.04 1.21 0.35 1a5aA1 ILE 232 HG23 0.01 -0.01 -0.31 -0.04 0.93 0.58 1a5aA1 ILE 232 HD13 -0.53 -0.00 -0.22 -0.04 0.88 0.09 1a5aA1 SER 233 H -0.06 0.59 0.13 -0.55 8.46 8.57 1a5aA1 SER 233 HA 0.15 0.11 0.87 -0.75 4.49 4.87 1a5aA1 SER 233 HB2 0.52 0.04 -0.06 -0.04 3.95 4.41 1a5aA1 SER 233 HB3 0.36 -0.01 0.14 -0.04 3.93 4.38 1a5aA1 GLY 234 H 0.09 0.20 0.07 -0.55 8.43 8.25 1a5aA1 GLY 234 HA2 0.21 0.17 0.59 -0.51 4.01 4.47 1a5aA1 GLY 234 HA3 0.03 0.00 0.38 -0.51 4.01 3.92 1a5aA1 SER 235 H 0.05 0.15 0.12 -0.55 8.46 8.23 1a5aA1 SER 235 HA 0.12 0.06 0.27 -0.75 4.49 4.18 1a5aA1 SER 235 HB2 0.03 0.02 0.02 -0.04 3.95 3.98 1a5aA1 SER 235 HB3 0.03 -0.03 0.10 -0.04 3.93 3.99 1a5aA1 ALA 236 H 0.08 0.09 -0.43 -0.55 8.40 7.59 1a5aA1 ALA 236 HA -0.09 0.03 0.31 -0.75 4.34 3.84 1a5aA1 ALA 236 HB3 0.05 0.04 0.04 -0.04 1.41 1.50 1a5aA1 ILE 237 H 0.11 0.33 -0.21 -0.55 8.25 7.93 1a5aA1 ILE 237 HA -0.06 0.05 0.38 -0.75 4.18 3.80 1a5aA1 ILE 237 HB 0.11 0.28 0.25 -0.04 1.89 2.49 1a5aA1 ILE 237 HG12 0.15 0.04 0.05 -0.04 1.49 1.69 1a5aA1 ILE 237 HG13 0.28 -0.03 0.03 -0.04 1.21 1.45 1a5aA1 ILE 237 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.77 1a5aA1 ILE 237 HD13 0.39 0.01 0.07 -0.04 0.88 1.31 1a5aA1 VAL 238 H 0.07 0.19 -0.17 -0.55 8.24 7.77 1a5aA1 VAL 238 HA 0.00 0.04 0.33 -0.75 4.13 3.74 1a5aA1 VAL 238 HB 0.07 0.02 0.04 -0.04 2.12 2.21 1a5aA1 VAL 238 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.89 1a5aA1 VAL 238 HG23 0.15 0.01 -0.06 -0.04 0.95 1.00 1a5aA1 LYS 239 H -0.04 0.52 -0.37 -0.55 8.42 7.99 1a5aA1 LYS 239 HA -0.03 -0.04 0.35 -0.75 4.32 3.85 1a5aA1 LYS 239 HB2 -0.12 0.31 0.23 -0.04 1.87 2.24 1a5aA1 LYS 239 HB3 -0.07 -0.04 0.02 -0.04 1.79 1.65 1a5aA1 LYS 239 HG2 -0.03 -0.08 -0.02 -0.04 1.46 1.30 1a5aA1 LYS 239 HG3 -0.03 0.20 -0.06 -0.04 1.46 1.53 1a5aA1 LYS 239 HD2 -0.08 0.01 -0.01 -0.04 1.69 1.56 1a5aA1 LYS 239 HD3 -0.06 0.02 -0.02 -0.04 1.68 1.58 1a5aA1 LYS 239 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.86 1a5aA1 LYS 239 HE3 -0.02 -0.13 -0.23 -0.04 2.99 2.58 1a5aA1 ILE 240 H -0.13 0.42 -0.00 -0.55 8.25 7.99 1a5aA1 ILE 240 HA -0.07 -0.03 0.28 -0.75 4.18 3.61 1a5aA1 ILE 240 HB -0.07 0.14 0.08 -0.04 1.89 2.00 1a5aA1 ILE 240 HG12 -0.18 -0.06 0.04 -0.04 1.49 1.25 1a5aA1 ILE 240 HG13 -0.29 0.15 0.13 -0.04 1.21 1.15 1a5aA1 ILE 240 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1a5aA1 ILE 240 HD13 -0.17 -0.00 -0.09 -0.04 0.88 0.57 1a5aA1 ILE 241 H -0.04 0.34 -0.50 -0.55 8.25 7.50 1a5aA1 ILE 241 HA -0.02 0.00 0.30 -0.75 4.18 3.71 1a5aA1 ILE 241 HB -0.02 0.13 0.14 -0.04 1.89 2.10 1a5aA1 ILE 241 HG12 -0.02 -0.03 -0.06 -0.04 1.49 1.34 1a5aA1 ILE 241 HG13 -0.02 0.14 -0.01 -0.04 1.21 1.28 1a5aA1 ILE 241 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.66 1a5aA1 ILE 241 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.71 1a5aA1 GLU 242 H -0.02 0.64 0.06 -0.55 8.60 8.73 1a5aA1 GLU 242 HA -0.01 -0.01 0.27 -0.75 4.29 3.78 1a5aA1 GLU 242 HB2 -0.01 0.06 0.17 -0.04 2.09 2.27 1a5aA1 GLU 242 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.92 1a5aA1 GLU 242 HG2 -0.00 -0.05 0.00 -0.04 2.34 2.25 1a5aA1 GLU 242 HG3 -0.00 0.28 0.05 -0.04 2.34 2.63 1a5aA1 LYS 243 H -0.02 0.54 -0.20 -0.55 8.42 8.18 1a5aA1 LYS 243 HA -0.01 0.04 0.43 -0.75 4.32 4.02 1a5aA1 LYS 243 HB2 -0.03 0.06 0.09 -0.04 1.87 1.95 1a5aA1 LYS 243 HB3 -0.02 -0.05 0.01 -0.04 1.79 1.69 1a5aA1 LYS 243 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.33 1a5aA1 LYS 243 HG3 -0.03 0.16 -0.02 -0.04 1.46 1.54 1a5aA1 LYS 243 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 1a5aA1 LYS 243 HD3 -0.03 -0.05 -0.06 -0.04 1.68 1.49 1a5aA1 LYS 243 HE2 -0.06 -0.07 -0.30 -0.04 2.99 2.52 1a5aA1 LYS 243 HE3 -0.04 0.06 -0.06 -0.04 2.99 2.91 1a5aA1 ASN 244 H -0.02 0.67 0.01 -0.55 8.53 8.64 1a5aA1 ASN 244 HA -0.01 0.04 0.52 -0.75 4.76 4.56 1a5aA1 ASN 244 HB2 -0.01 0.15 0.08 -0.04 2.88 3.06 1a5aA1 ASN 244 HB3 -0.01 -0.08 0.05 -0.04 2.79 2.72 1a5aA1 ASN 244 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.91 1a5aA1 ASN 244 HD22 -0.00 -0.12 -0.32 -0.04 7.74 7.26 1a5aA1 LEU 245 H -0.01 0.32 -0.75 -0.55 8.37 7.39 1a5aA1 LEU 245 HA -0.01 -0.01 0.22 -0.75 4.35 3.80 1a5aA1 LEU 245 HB2 -0.01 0.28 0.09 -0.04 1.64 1.97 1a5aA1 LEU 245 HB3 -0.00 -0.05 -0.02 -0.04 1.64 1.52 1a5aA1 LEU 245 HG -0.00 -0.04 0.01 -0.04 1.64 1.56 1a5aA1 LEU 245 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1a5aA1 LEU 245 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 1a5aA1 ALA 246 H -0.00 0.13 -0.45 -0.55 8.40 7.53 1a5aA1 ALA 246 HA -0.00 0.08 0.49 -0.75 4.34 4.15 1a5aA1 ALA 246 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 1a5aA1 SER 247 H -0.00 0.39 -0.13 -0.55 8.46 8.17 1a5aA1 SER 247 HA -0.00 0.21 0.93 -0.75 4.49 4.88 1a5aA1 SER 247 HB2 -0.00 0.06 -0.02 -0.04 3.95 3.95 1a5aA1 SER 247 HB3 -0.00 0.01 0.19 -0.04 3.93 4.08 1a5aA1 PRO 248 HA -0.00 0.11 0.30 -0.51 4.44 4.33 1a5aA1 PRO 248 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.24 1a5aA1 PRO 248 HB3 -0.00 0.10 0.07 -0.04 2.02 2.14 1a5aA1 PRO 248 HG2 -0.00 -0.08 0.08 -0.04 2.03 1.99 1a5aA1 PRO 248 HG3 -0.00 0.08 0.06 -0.04 2.03 2.12 1a5aA1 PRO 248 HD2 -0.00 0.11 0.21 -0.04 3.68 3.95 1a5aA1 PRO 248 HD3 -0.00 0.31 -0.05 -0.04 3.65 3.88 1a5aA1 LYS 249 H 0.00 0.15 -0.24 -0.55 8.42 7.77 1a5aA1 LYS 249 HA 0.00 0.10 0.39 -0.75 4.32 4.06 1a5aA1 LYS 249 HB2 0.00 0.01 0.10 -0.04 1.87 1.94 1a5aA1 LYS 249 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 1a5aA1 LYS 249 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 1a5aA1 LYS 249 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 1a5aA1 LYS 249 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1a5aA1 LYS 249 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 1a5aA1 LYS 249 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1a5aA1 LYS 249 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1a5aA1 GLN 250 H 0.00 0.22 -0.17 -0.55 8.47 7.97 1a5aA1 GLN 250 HA 0.00 0.06 0.45 -0.75 4.36 4.12 1a5aA1 GLN 250 HB2 -0.00 0.12 0.10 -0.04 2.15 2.33 1a5aA1 GLN 250 HB3 0.00 -0.00 0.08 -0.04 2.02 2.06 1a5aA1 GLN 250 HG2 0.00 -0.06 0.02 -0.04 2.40 2.33 1a5aA1 GLN 250 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 1a5aA1 GLN 250 HE21 0.00 0.04 -0.08 -0.04 6.97 6.90 1a5aA1 GLN 250 HE22 0.00 -0.05 -0.10 -0.04 7.69 7.49 1a5aA1 MET 251 H 0.00 0.31 -0.37 -0.55 8.47 7.86 1a5aA1 MET 251 HA -0.00 0.04 0.40 -0.75 4.52 4.20 1a5aA1 MET 251 HB2 -0.01 0.13 -0.06 -0.04 2.15 2.17 1a5aA1 MET 251 HB3 -0.00 0.14 0.11 -0.04 2.03 2.23 1a5aA1 MET 251 HG2 -0.00 -0.06 -0.29 -0.04 2.63 2.24 1a5aA1 MET 251 HG3 -0.01 0.05 -0.15 -0.04 2.56 2.41 1a5aA1 MET 251 HE3 -0.01 0.04 -0.15 -0.04 2.10 1.94 1a5aA1 LEU 252 H 0.00 0.46 -0.11 -0.55 8.37 8.18 1a5aA1 LEU 252 HA 0.01 0.04 0.38 -0.75 4.35 4.03 1a5aA1 LEU 252 HB2 0.01 0.16 0.22 -0.04 1.64 1.98 1a5aA1 LEU 252 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 1a5aA1 LEU 252 HG 0.01 0.03 -0.04 -0.04 1.64 1.59 1a5aA1 LEU 252 HD13 0.00 0.06 -0.02 -0.04 0.93 0.93 1a5aA1 LEU 252 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1a5aA1 ALA 253 H 0.01 0.41 -0.09 -0.55 8.40 8.18 1a5aA1 ALA 253 HA 0.02 0.02 0.31 -0.75 4.34 3.93 1a5aA1 ALA 253 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1a5aA1 GLU 254 H 0.01 0.47 -0.41 -0.55 8.60 8.12 1a5aA1 GLU 254 HA 0.03 0.01 0.50 -0.75 4.29 4.07 1a5aA1 GLU 254 HB2 0.01 0.14 0.16 -0.04 2.09 2.35 1a5aA1 GLU 254 HB3 0.00 0.06 0.10 -0.04 1.99 2.12 1a5aA1 GLU 254 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 1a5aA1 GLU 254 HG3 0.02 -0.03 0.08 -0.04 2.34 2.36 1a5aA1 LEU 255 H 0.03 0.61 -0.04 -0.55 8.37 8.42 1a5aA1 LEU 255 HA 0.11 -0.06 0.41 -0.75 4.35 4.06 1a5aA1 LEU 255 HB2 0.04 0.14 0.20 -0.04 1.64 1.98 1a5aA1 LEU 255 HB3 0.07 -0.04 -0.02 -0.04 1.64 1.60 1a5aA1 LEU 255 HG 0.01 0.18 0.01 -0.04 1.64 1.80 1a5aA1 LEU 255 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 1a5aA1 LEU 255 HD23 0.03 -0.02 0.01 -0.04 0.89 0.86 1a5aA1 ARG 256 H 0.05 0.66 -0.14 -0.55 8.46 8.47 1a5aA1 ARG 256 HA 0.05 0.08 0.33 -0.75 4.34 4.04 1a5aA1 ARG 256 HB2 0.03 -0.00 0.05 -0.04 1.90 1.93 1a5aA1 ARG 256 HB3 0.03 0.14 0.17 -0.04 1.80 2.10 1a5aA1 ARG 256 HG2 0.02 -0.04 -0.01 -0.04 1.67 1.59 1a5aA1 ARG 256 HG3 0.02 -0.01 -0.16 -0.04 1.67 1.48 1a5aA1 ARG 256 HD2 0.01 0.03 -0.07 -0.04 3.22 3.15 1a5aA1 ARG 256 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1a5aA1 SER 257 H 0.05 0.41 -0.09 -0.55 8.46 8.28 1a5aA1 SER 257 HA 0.02 0.01 0.30 -0.75 4.49 4.06 1a5aA1 SER 257 HB2 0.06 0.09 0.16 -0.04 3.95 4.22 1a5aA1 SER 257 HB3 0.03 -0.06 0.04 -0.04 3.93 3.90 1a5aA1 PHE 258 H 0.19 0.52 -0.17 -0.55 8.34 8.33 1a5aA1 PHE 258 HA -0.03 -0.04 0.43 -0.75 4.62 4.23 1a5aA1 PHE 258 HB2 0.01 0.01 0.12 -0.04 3.15 3.24 1a5aA1 PHE 258 HB3 0.03 0.12 0.17 -0.04 3.06 3.34 1a5aA1 PHE 258 HD2 0.04 0.03 -0.04 -0.04 7.28 7.27 1a5aA1 PHE 258 HE2 0.09 0.08 -0.08 -0.04 7.38 7.43 1a5aA1 PHE 258 HZ 0.06 -0.05 -0.12 -0.04 7.32 7.17 1a5aA1 VAL 259 H 0.13 0.67 -0.01 -0.55 8.24 8.48 1a5aA1 VAL 259 HA -0.13 -0.08 0.35 -0.75 4.13 3.52 1a5aA1 VAL 259 HB 0.08 0.16 0.12 -0.04 2.12 2.43 1a5aA1 VAL 259 HG13 0.22 0.04 -0.20 -0.04 0.97 0.99 1a5aA1 VAL 259 HG23 0.24 0.01 0.05 -0.04 0.95 1.21 1a5aA1 SER 260 H -0.03 0.58 -0.09 -0.55 8.46 8.37 1a5aA1 SER 260 HA -0.05 0.23 0.43 -0.75 4.49 4.34 1a5aA1 SER 260 HB2 -0.04 0.04 0.12 -0.04 3.95 4.03 1a5aA1 SER 260 HB3 -0.04 -0.07 0.04 -0.04 3.93 3.83 1a5aA1 ALA 261 H -0.16 0.51 -0.20 -0.55 8.40 8.01 1a5aA1 ALA 261 HA -0.13 0.03 0.50 -0.75 4.34 3.99 1a5aA1 ALA 261 HB3 -0.15 0.01 0.15 -0.04 1.41 1.37 1a5aA1 MET 262 H -0.58 0.61 -0.00 -0.55 8.47 7.96 1a5aA1 MET 262 HA -0.50 -0.11 0.28 -0.75 4.52 3.44 1a5aA1 MET 262 HB2 -1.70 0.15 0.04 -0.04 2.15 0.60 1a5aA1 MET 262 HB3 -1.72 -0.07 -0.10 -0.04 2.03 0.09 1a5aA1 MET 262 HG2 -1.35 0.36 0.03 -0.04 2.63 1.63 1a5aA1 MET 262 HG3 -1.40 -0.07 -0.17 -0.04 2.56 0.88 1a5aA1 MET 262 HE3 -0.12 0.02 -0.40 -0.04 2.10 1.56 1a5aA1 LYS 263 H -0.38 0.69 -0.23 -0.55 8.42 7.94 1a5aA1 LYS 263 HA -0.09 0.00 0.43 -0.75 4.32 3.91 1a5aA1 LYS 263 HB2 0.04 -0.04 -0.04 -0.04 1.87 1.79 1a5aA1 LYS 263 HB3 -0.07 0.11 0.11 -0.04 1.79 1.90 1a5aA1 LYS 263 HG2 0.02 0.11 0.07 -0.04 1.46 1.62 1a5aA1 LYS 263 HG3 -0.01 -0.06 -0.14 -0.04 1.46 1.20 1a5aA1 LYS 263 HD2 0.06 -0.13 0.13 -0.04 1.69 1.71 1a5aA1 LYS 263 HD3 0.09 0.14 0.13 -0.04 1.68 1.99 1a5aA1 LYS 263 HE2 0.01 0.05 0.03 -0.04 2.99 3.04 1a5aA1 LYS 263 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.87 1a5aA1 ALA 264 H -0.14 0.53 -0.14 -0.55 8.40 8.11 1a5aA1 ALA 264 HA -0.05 0.03 0.47 -0.75 4.34 4.03 1a5aA1 ALA 264 HB3 -0.07 0.01 0.18 -0.04 1.41 1.50 1a5aA1 ALA 265 H -0.15 0.34 -0.46 -0.55 8.40 7.58 1a5aA1 ALA 265 HA -0.06 0.06 0.37 -0.75 4.34 3.95 1a5aA1 ALA 265 HB3 -0.12 0.00 0.13 -0.04 1.41 1.38 1a5aA1 SER 266 H -0.06 0.48 -0.56 -0.55 8.46 7.77 1a5aA1 SER 266 HA -0.01 0.08 0.70 -0.75 4.49 4.51 1a5aA1 SER 266 HB2 0.03 -0.10 -0.01 -0.04 3.95 3.83 1a5aA1 SER 266 HB3 0.01 -0.10 -0.13 -0.04 3.93 3.67 1a5aA1 ARG 267 H -0.03 0.29 -0.14 -0.55 8.46 8.03 1a5aA1 ARG 267 HA -0.00 0.04 0.59 -0.75 4.34 4.21 1a5aA1 ARG 267 HB2 -0.02 0.17 0.29 -0.04 1.90 2.29 1a5aA1 ARG 267 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.74 1a5aA1 ARG 267 HG2 -0.01 -0.00 0.04 -0.04 1.67 1.65 1a5aA1 ARG 267 HG3 -0.01 0.10 0.06 -0.04 1.67 1.78 1a5aA1 ARG 267 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 1a5aA1 ARG 267 HD3 -0.03 -0.03 0.08 -0.04 3.22 3.20 1a5aA1 ALA 268 H 0.00 0.32 0.14 -0.55 8.40 8.32 1a5aA1 ALA 268 HA -0.01 0.13 0.58 -0.75 4.34 4.28 1a5aA1 ALA 268 HB3 0.00 0.09 0.10 -0.04 1.41 1.56