============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 3 0.840 39.367 25.304 24.469 -99.200 -91.000 PHE 7 1.000 34.152 24.248 20.332 -99.200 -91.000 PHE 18 1.000 39.313 34.630 13.475 -99.200 -91.000 PHE 21 1.000 50.151 31.153 17.319 -99.200 -91.000 PHE 53 1.000 61.780 25.286 21.423 -99.200 -91.000 PHE 71 1.000 63.209 33.336 21.743 -99.200 -91.000 PHE 81 1.000 53.398 29.240 32.139 -99.200 -91.000 HIS 91 0.900 39.838 39.982 27.997 -99.200 -91.000 TYR 101 0.840 57.518 24.442 18.422 -99.200 -91.000 PHE 106 1.000 61.680 16.126 29.580 -99.200 -91.000 PHE 113 1.000 53.737 24.085 30.063 -99.200 -91.000 TYR 114 0.840 50.596 19.655 30.517 -99.200 -91.000 PHE 138 1.000 54.977 15.629 26.706 -99.200 -91.000 HIS 145 0.900 48.739 19.376 37.503 -99.200 -91.000 PHE 151 1.000 46.705 14.155 22.074 -99.200 -91.000 TYR 168 0.840 44.981 8.323 23.525 -99.200 -91.000 TYR 172 0.840 41.418 23.330 19.921 -99.200 -91.000 TYR 174 0.840 45.777 22.845 14.543 -99.200 -91.000 TYR 194 0.840 35.945 6.564 14.867 -99.200 -91.000 HIS 195 0.900 30.645 9.229 20.432 -99.200 -91.000 PHE 203 1.000 49.997 24.185 9.952 -99.200 -91.000 PHE 249 1.000 42.269 38.351 8.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5sA1 GLU 2 HA 0.07 -0.03 0.25 -0.75 4.29 3.82 1a5sA1 GLU 2 HB2 0.03 0.01 -0.02 -0.04 2.09 2.06 1a5sA1 GLU 2 HB3 0.04 0.03 0.08 -0.04 1.99 2.09 1a5sA1 GLU 2 HG2 0.03 0.07 0.07 -0.04 2.34 2.47 1a5sA1 GLU 2 HG3 0.04 -0.15 0.16 -0.04 2.34 2.35 1a5sA1 ARG 3 H 0.01 0.27 0.15 -0.55 8.46 8.34 1a5sA1 ARG 3 HA -0.05 0.09 0.49 -0.75 4.34 4.11 1a5sA1 ARG 3 HB2 -0.07 0.06 0.16 -0.04 1.90 2.01 1a5sA1 ARG 3 HB3 -0.24 -0.11 0.09 -0.04 1.80 1.50 1a5sA1 ARG 3 HG2 -0.20 -0.10 -0.22 -0.04 1.67 1.11 1a5sA1 ARG 3 HG3 -0.11 0.02 0.14 -0.04 1.67 1.67 1a5sA1 ARG 3 HD2 -0.07 0.11 -0.24 -0.04 3.22 2.99 1a5sA1 ARG 3 HD3 -0.05 -0.10 0.09 -0.04 3.22 3.12 1a5sA1 TYR 4 H 0.07 0.16 -0.08 -0.55 8.29 7.88 1a5sA1 TYR 4 HA -0.18 0.11 0.43 -0.75 4.56 4.17 1a5sA1 TYR 4 HB2 0.08 -0.02 0.11 -0.04 3.06 3.19 1a5sA1 TYR 4 HB3 0.09 0.18 -0.04 -0.04 2.98 3.16 1a5sA1 TYR 4 HD2 -0.07 0.06 -0.06 -0.04 7.15 7.04 1a5sA1 TYR 4 HE2 0.04 -0.01 -0.25 -0.04 6.85 6.59 1a5sA1 GLU 5 H 0.16 0.10 -0.27 -0.55 8.60 8.04 1a5sA1 GLU 5 HA 0.23 0.06 0.35 -0.75 4.29 4.17 1a5sA1 GLU 5 HB2 0.10 0.04 0.16 -0.04 2.09 2.34 1a5sA1 GLU 5 HB3 0.09 0.02 -0.01 -0.04 1.99 2.05 1a5sA1 GLU 5 HG2 0.14 0.00 0.05 -0.04 2.34 2.49 1a5sA1 GLU 5 HG3 0.13 -0.01 0.06 -0.04 2.34 2.48 1a5sA1 ASN 6 H 0.04 0.62 -0.12 -0.55 8.53 8.53 1a5sA1 ASN 6 HA 0.04 -0.02 0.42 -0.75 4.76 4.44 1a5sA1 ASN 6 HB2 -0.02 0.16 0.14 -0.04 2.88 3.12 1a5sA1 ASN 6 HB3 0.00 -0.06 0.06 -0.04 2.79 2.75 1a5sA1 ASN 6 HD21 0.01 -0.07 -0.06 -0.04 7.03 6.86 1a5sA1 ASN 6 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 1a5sA1 LEU 7 H -0.07 0.50 -0.17 -0.55 8.37 8.08 1a5sA1 LEU 7 HA -0.06 -0.00 0.42 -0.75 4.35 3.95 1a5sA1 LEU 7 HB2 -0.17 0.08 0.18 -0.04 1.64 1.69 1a5sA1 LEU 7 HB3 -0.31 0.08 0.22 -0.04 1.64 1.59 1a5sA1 LEU 7 HG -0.32 -0.02 -0.38 -0.04 1.64 0.88 1a5sA1 LEU 7 HD13 -0.07 -0.01 0.09 -0.04 0.93 0.90 1a5sA1 LEU 7 HD23 -0.27 -0.01 -0.10 -0.04 0.89 0.47 1a5sA1 PHE 8 H 0.00 0.61 -0.16 -0.55 8.34 8.24 1a5sA1 PHE 8 HA 0.05 0.03 0.56 -0.75 4.62 4.51 1a5sA1 PHE 8 HB2 0.08 0.13 0.14 -0.04 3.15 3.46 1a5sA1 PHE 8 HB3 0.06 -0.06 0.07 -0.04 3.06 3.09 1a5sA1 PHE 8 HD2 0.08 0.01 -0.01 -0.04 7.28 7.32 1a5sA1 PHE 8 HE2 0.07 0.13 -0.08 -0.04 7.38 7.45 1a5sA1 PHE 8 HZ -0.02 -0.08 -0.24 -0.04 7.32 6.94 1a5sA1 ALA 9 H 0.13 0.40 -0.25 -0.55 8.40 8.12 1a5sA1 ALA 9 HA 0.10 0.00 0.49 -0.75 4.34 4.18 1a5sA1 ALA 9 HB3 0.06 0.02 0.14 -0.04 1.41 1.60 1a5sA1 GLN 10 H 0.05 0.62 0.07 -0.55 8.47 8.66 1a5sA1 GLN 10 HA 0.04 -0.03 0.36 -0.75 4.36 3.97 1a5sA1 GLN 10 HB2 0.02 0.07 -0.00 -0.04 2.15 2.20 1a5sA1 GLN 10 HB3 0.02 -0.07 0.07 -0.04 2.02 2.00 1a5sA1 GLN 10 HG2 0.03 0.22 0.26 -0.04 2.40 2.87 1a5sA1 GLN 10 HG3 0.01 -0.00 0.07 -0.04 2.39 2.42 1a5sA1 GLN 10 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.84 1a5sA1 GLN 10 HE22 0.00 -0.02 -0.16 -0.04 7.69 7.47 1a5sA1 LEU 11 H 0.08 0.54 -0.17 -0.55 8.37 8.27 1a5sA1 LEU 11 HA 0.06 0.00 0.28 -0.75 4.35 3.94 1a5sA1 LEU 11 HB2 0.16 0.24 0.26 -0.04 1.64 2.25 1a5sA1 LEU 11 HB3 0.17 0.09 0.06 -0.04 1.64 1.92 1a5sA1 LEU 11 HG 0.09 0.07 -0.40 -0.04 1.64 1.36 1a5sA1 LEU 11 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1a5sA1 LEU 11 HD23 0.12 -0.02 -0.10 -0.04 0.89 0.84 1a5sA1 ASN 12 H 0.12 0.43 0.02 -0.55 8.53 8.56 1a5sA1 ASN 12 HA 0.05 0.02 0.45 -0.75 4.76 4.53 1a5sA1 ASN 12 HB2 0.03 -0.05 0.14 -0.04 2.88 2.96 1a5sA1 ASN 12 HB3 0.08 0.24 0.26 -0.04 2.79 3.33 1a5sA1 ASN 12 HD21 0.02 -0.07 -0.10 -0.04 7.03 6.85 1a5sA1 ASN 12 HD22 0.02 -0.03 -0.05 -0.04 7.74 7.64 1a5sA1 ASP 13 H 0.06 0.55 -0.18 -0.55 8.40 8.28 1a5sA1 ASP 13 HA 0.03 -0.08 0.41 -0.75 4.63 4.23 1a5sA1 ASP 13 HB2 0.04 0.08 0.16 -0.04 2.71 2.95 1a5sA1 ASP 13 HB3 0.04 0.12 0.17 -0.04 2.70 2.99 1a5sA1 ARG 14 H 0.04 0.67 -0.23 -0.55 8.46 8.38 1a5sA1 ARG 14 HA 0.02 -0.02 0.61 -0.75 4.34 4.19 1a5sA1 ARG 14 HB2 0.02 -0.14 0.08 -0.04 1.90 1.82 1a5sA1 ARG 14 HB3 0.03 0.26 0.13 -0.04 1.80 2.17 1a5sA1 ARG 14 HG2 0.02 0.07 0.20 -0.04 1.67 1.92 1a5sA1 ARG 14 HG3 0.01 -0.12 0.08 -0.04 1.67 1.60 1a5sA1 ARG 14 HD2 0.03 0.06 -0.06 -0.04 3.22 3.20 1a5sA1 ARG 14 HD3 0.02 -0.08 -0.01 -0.04 3.22 3.11 1a5sA1 ARG 15 H 0.02 0.59 -0.73 -0.55 8.46 7.79 1a5sA1 ARG 15 HA 0.02 0.02 0.40 -0.75 4.34 4.03 1a5sA1 ARG 15 HB2 0.01 -0.07 -0.21 -0.04 1.90 1.59 1a5sA1 ARG 15 HB3 0.01 -0.07 0.25 -0.04 1.80 1.95 1a5sA1 ARG 15 HG2 0.01 -0.06 0.06 -0.04 1.67 1.63 1a5sA1 ARG 15 HG3 0.01 0.13 0.11 -0.04 1.67 1.88 1a5sA1 ARG 15 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1a5sA1 ARG 15 HD3 0.01 -0.09 0.03 -0.04 3.22 3.12 1a5sA1 GLU 16 H 0.04 0.39 -0.12 -0.55 8.60 8.36 1a5sA1 GLU 16 HA 0.03 0.10 0.93 -0.75 4.29 4.60 1a5sA1 GLU 16 HB2 0.03 0.12 -0.25 -0.04 2.09 1.95 1a5sA1 GLU 16 HB3 0.05 -0.12 -0.09 -0.04 1.99 1.78 1a5sA1 GLU 16 HG2 0.04 0.20 -0.06 -0.04 2.34 2.47 1a5sA1 GLU 16 HG3 0.02 -0.09 0.02 -0.04 2.34 2.26 1a5sA1 GLY 17 H 0.03 0.83 0.33 -0.55 8.43 9.08 1a5sA1 GLY 17 HA2 0.07 0.15 0.77 -0.51 4.01 4.49 1a5sA1 GLY 17 HA3 0.05 -0.02 0.34 -0.51 4.01 3.87 1a5sA1 ALA 18 H 0.12 0.65 0.48 -0.55 8.40 9.11 1a5sA1 ALA 18 HA 0.10 0.17 0.80 -0.75 4.34 4.65 1a5sA1 ALA 18 HB3 0.14 -0.01 -0.00 -0.04 1.41 1.49 1a5sA1 PHE 19 H 0.15 0.25 0.23 -0.55 8.34 8.41 1a5sA1 PHE 19 HA 0.01 0.16 1.01 -0.75 4.62 5.04 1a5sA1 PHE 19 HB2 -0.01 0.11 -0.12 -0.04 3.15 3.09 1a5sA1 PHE 19 HB3 -0.01 0.07 0.16 -0.04 3.06 3.24 1a5sA1 PHE 19 HD2 0.01 0.08 -0.11 -0.04 7.28 7.22 1a5sA1 PHE 19 HE2 0.09 -0.06 -0.15 -0.04 7.38 7.22 1a5sA1 PHE 19 HZ 0.24 -0.09 -0.12 -0.04 7.32 7.30 1a5sA1 VAL 20 H -0.32 0.73 0.23 -0.55 8.24 8.33 1a5sA1 VAL 20 HA -0.33 0.33 1.06 -0.75 4.13 4.44 1a5sA1 VAL 20 HB -0.14 -0.11 -0.05 -0.04 2.12 1.77 1a5sA1 VAL 20 HG13 -0.07 0.01 -0.51 -0.04 0.97 0.36 1a5sA1 VAL 20 HG23 -0.12 0.01 -0.40 -0.04 0.95 0.40 1a5sA1 PRO 21 HA -0.15 0.13 0.77 -0.51 4.44 4.68 1a5sA1 PRO 21 HB2 -0.02 -0.01 -0.02 -0.04 2.28 2.19 1a5sA1 PRO 21 HB3 0.03 -0.02 0.11 -0.04 2.02 2.11 1a5sA1 PRO 21 HG2 -0.07 0.03 0.06 -0.04 2.03 2.00 1a5sA1 PRO 21 HG3 -0.10 0.06 0.03 -0.04 2.03 1.98 1a5sA1 PRO 21 HD2 -0.20 0.45 0.40 -0.04 3.68 4.29 1a5sA1 PRO 21 HD3 -0.46 0.22 0.21 -0.04 3.65 3.57 1a5sA1 PHE 22 H 0.17 0.46 0.41 -0.55 8.34 8.83 1a5sA1 PHE 22 HA -0.01 0.50 1.09 -0.75 4.62 5.45 1a5sA1 PHE 22 HB2 0.04 0.04 -0.11 -0.04 3.15 3.07 1a5sA1 PHE 22 HB3 0.05 -0.22 -0.07 -0.04 3.06 2.78 1a5sA1 PHE 22 HD2 0.03 -0.04 -0.46 -0.04 7.28 6.77 1a5sA1 PHE 22 HE2 0.02 -0.04 -0.30 -0.04 7.38 7.01 1a5sA1 PHE 22 HZ 0.03 -0.05 -0.19 -0.04 7.32 7.07 1a5sA1 VAL 23 H -0.91 0.62 0.35 -0.55 8.24 7.74 1a5sA1 VAL 23 HA -0.05 0.02 0.59 -0.75 4.13 3.94 1a5sA1 VAL 23 HB -0.09 0.01 0.08 -0.04 2.12 2.08 1a5sA1 VAL 23 HG13 -0.03 -0.00 -0.30 -0.04 0.97 0.60 1a5sA1 VAL 23 HG23 -0.19 0.02 -0.25 -0.04 0.95 0.48 1a5sA1 THR 24 H -0.08 0.16 0.13 -0.55 8.28 7.94 1a5sA1 THR 24 HA -0.19 0.09 0.84 -0.75 4.39 4.37 1a5sA1 THR 24 HB -0.01 -0.01 -0.02 -0.04 4.32 4.24 1a5sA1 THR 24 HG23 -0.04 0.05 -0.25 -0.04 1.22 0.94 1a5sA1 LEU 25 H -0.13 0.74 0.33 -0.55 8.37 8.76 1a5sA1 LEU 25 HA -0.10 0.05 0.49 -0.75 4.35 4.04 1a5sA1 LEU 25 HB2 -0.11 0.02 0.18 -0.04 1.64 1.68 1a5sA1 LEU 25 HB3 -0.10 -0.01 -0.02 -0.04 1.64 1.47 1a5sA1 LEU 25 HG -0.15 -0.04 -0.01 -0.04 1.64 1.39 1a5sA1 LEU 25 HD13 -0.14 0.01 -0.14 -0.04 0.93 0.61 1a5sA1 LEU 25 HD23 -0.09 0.01 -0.08 -0.04 0.89 0.69 1a5sA1 GLY 26 H -0.06 0.18 0.10 -0.55 8.43 8.10 1a5sA1 GLY 26 HA2 -0.04 -0.06 0.04 -0.51 4.01 3.44 1a5sA1 GLY 26 HA3 -0.07 0.17 0.55 -0.51 4.01 4.15 1a5sA1 ASP 27 H -0.06 0.35 -0.35 -0.55 8.40 7.79 1a5sA1 ASP 27 HA -0.02 0.17 0.57 -0.75 4.63 4.59 1a5sA1 ASP 27 HB2 -0.03 0.04 -0.11 -0.04 2.71 2.57 1a5sA1 ASP 27 HB3 -0.03 0.06 0.10 -0.04 2.70 2.79 1a5sA1 PRO 28 HA -0.01 0.05 0.31 -0.51 4.44 4.27 1a5sA1 PRO 28 HB2 -0.00 0.06 0.05 -0.04 2.28 2.35 1a5sA1 PRO 28 HB3 -0.00 0.02 0.06 -0.04 2.02 2.05 1a5sA1 PRO 28 HG2 -0.00 -0.00 -0.01 -0.04 2.03 1.97 1a5sA1 PRO 28 HG3 -0.00 0.10 0.01 -0.04 2.03 2.10 1a5sA1 PRO 28 HD2 -0.01 -0.05 0.09 -0.04 3.68 3.67 1a5sA1 PRO 28 HD3 -0.01 0.15 0.22 -0.04 3.65 3.98 1a5sA1 GLY 29 H -0.02 0.19 -0.33 -0.55 8.43 7.73 1a5sA1 GLY 29 HA2 -0.01 0.25 0.60 -0.51 4.01 4.35 1a5sA1 GLY 29 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 1a5sA1 ILE 30 H -0.01 0.28 0.16 -0.55 8.25 8.13 1a5sA1 ILE 30 HA -0.02 0.02 0.38 -0.75 4.18 3.80 1a5sA1 ILE 30 HB -0.01 0.02 0.20 -0.04 1.89 2.07 1a5sA1 ILE 30 HG12 -0.02 0.02 0.02 -0.04 1.49 1.48 1a5sA1 ILE 30 HG13 -0.02 -0.02 0.06 -0.04 1.21 1.19 1a5sA1 ILE 30 HG23 -0.01 0.02 -0.14 -0.04 0.93 0.77 1a5sA1 ILE 30 HD13 -0.00 0.02 0.02 -0.04 0.88 0.88 1a5sA1 GLU 31 H -0.00 0.15 -0.04 -0.55 8.60 8.16 1a5sA1 GLU 31 HA -0.00 0.11 0.36 -0.75 4.29 4.00 1a5sA1 GLU 31 HB2 0.00 0.06 -0.10 -0.04 2.09 2.00 1a5sA1 GLU 31 HB3 0.00 0.07 0.07 -0.04 1.99 2.09 1a5sA1 GLU 31 HG2 -0.00 -0.12 0.06 -0.04 2.34 2.24 1a5sA1 GLU 31 HG3 0.00 0.08 0.02 -0.04 2.34 2.40 1a5sA1 GLN 32 H -0.01 0.07 -0.30 -0.55 8.47 7.70 1a5sA1 GLN 32 HA -0.00 0.07 0.41 -0.75 4.36 4.08 1a5sA1 GLN 32 HB2 -0.00 -0.05 0.02 -0.04 2.15 2.08 1a5sA1 GLN 32 HB3 -0.01 0.09 -0.08 -0.04 2.02 1.98 1a5sA1 GLN 32 HG2 0.00 -0.02 0.00 -0.04 2.40 2.34 1a5sA1 GLN 32 HG3 -0.00 0.08 -0.00 -0.04 2.39 2.42 1a5sA1 GLN 32 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 1a5sA1 GLN 32 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1a5sA1 SER 33 H -0.02 0.55 -0.34 -0.55 8.46 8.10 1a5sA1 SER 33 HA -0.03 0.12 0.38 -0.75 4.49 4.21 1a5sA1 SER 33 HB2 -0.03 0.09 -0.05 -0.04 3.95 3.92 1a5sA1 SER 33 HB3 -0.03 0.11 0.14 -0.04 3.93 4.11 1a5sA1 LEU 34 H -0.01 0.49 -0.06 -0.55 8.37 8.24 1a5sA1 LEU 34 HA -0.01 0.03 0.36 -0.75 4.35 3.98 1a5sA1 LEU 34 HB2 0.00 0.09 0.14 -0.04 1.64 1.83 1a5sA1 LEU 34 HB3 0.01 0.02 -0.00 -0.04 1.64 1.63 1a5sA1 LEU 34 HG -0.01 0.06 0.08 -0.04 1.64 1.73 1a5sA1 LEU 34 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1a5sA1 LEU 34 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1a5sA1 LYS 35 H -0.00 0.41 -0.24 -0.55 8.42 8.04 1a5sA1 LYS 35 HA 0.01 0.03 0.39 -0.75 4.32 4.01 1a5sA1 LYS 35 HB2 0.00 0.11 0.17 -0.04 1.87 2.10 1a5sA1 LYS 35 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.71 1a5sA1 LYS 35 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1a5sA1 LYS 35 HG3 0.00 0.18 0.06 -0.04 1.46 1.66 1a5sA1 LYS 35 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.58 1a5sA1 LYS 35 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 1a5sA1 LYS 35 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 1a5sA1 LYS 35 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1a5sA1 ILE 36 H -0.01 0.67 -0.09 -0.55 8.25 8.28 1a5sA1 ILE 36 HA 0.00 -0.03 0.36 -0.75 4.18 3.75 1a5sA1 ILE 36 HB -0.02 0.15 0.24 -0.04 1.89 2.22 1a5sA1 ILE 36 HG12 0.00 -0.06 -0.02 -0.04 1.49 1.37 1a5sA1 ILE 36 HG13 -0.00 -0.04 0.04 -0.04 1.21 1.17 1a5sA1 ILE 36 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 1a5sA1 ILE 36 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.73 1a5sA1 ILE 37 H -0.03 0.64 -0.15 -0.55 8.25 8.16 1a5sA1 ILE 37 HA -0.05 -0.01 0.37 -0.75 4.18 3.74 1a5sA1 ILE 37 HB -0.04 0.11 0.10 -0.04 1.89 2.02 1a5sA1 ILE 37 HG12 -0.08 -0.06 -0.07 -0.04 1.49 1.24 1a5sA1 ILE 37 HG13 -0.06 0.17 0.02 -0.04 1.21 1.29 1a5sA1 ILE 37 HG23 -0.12 -0.00 -0.14 -0.04 0.93 0.63 1a5sA1 ILE 37 HD13 -0.08 -0.03 -0.12 -0.04 0.88 0.61 1a5sA1 ASP 38 H -0.00 0.56 -0.12 -0.55 8.40 8.29 1a5sA1 ASP 38 HA -0.03 0.05 0.43 -0.75 4.63 4.33 1a5sA1 ASP 38 HB2 0.03 0.08 0.19 -0.04 2.71 2.98 1a5sA1 ASP 38 HB3 0.07 -0.05 0.01 -0.04 2.70 2.69 1a5sA1 THR 39 H 0.00 0.53 -0.27 -0.55 8.28 8.00 1a5sA1 THR 39 HA 0.02 0.02 0.46 -0.75 4.39 4.14 1a5sA1 THR 39 HB 0.02 0.14 0.13 -0.04 4.32 4.57 1a5sA1 THR 39 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.16 1a5sA1 LEU 40 H -0.01 0.45 -0.15 -0.55 8.37 8.11 1a5sA1 LEU 40 HA 0.06 -0.00 0.35 -0.75 4.35 4.00 1a5sA1 LEU 40 HB2 -0.03 0.15 0.22 -0.04 1.64 1.93 1a5sA1 LEU 40 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.53 1a5sA1 LEU 40 HG 0.03 -0.06 -0.03 -0.04 1.64 1.54 1a5sA1 LEU 40 HD13 0.07 0.00 -0.04 -0.04 0.93 0.92 1a5sA1 LEU 40 HD23 -0.03 0.03 -0.20 -0.04 0.89 0.65 1a5sA1 ILE 41 H -0.07 0.56 -0.11 -0.55 8.25 8.09 1a5sA1 ILE 41 HA -0.05 0.09 0.44 -0.75 4.18 3.91 1a5sA1 ILE 41 HB -0.18 0.05 0.15 -0.04 1.89 1.87 1a5sA1 ILE 41 HG12 -0.20 0.03 -0.06 -0.04 1.49 1.21 1a5sA1 ILE 41 HG13 -0.19 0.03 0.04 -0.04 1.21 1.04 1a5sA1 ILE 41 HG23 -0.10 0.02 -0.13 -0.04 0.93 0.68 1a5sA1 ILE 41 HD13 -0.74 -0.02 -0.10 -0.04 0.88 -0.02 1a5sA1 ASP 42 H 0.00 0.65 -0.07 -0.55 8.40 8.43 1a5sA1 ASP 42 HA 0.03 0.02 0.39 -0.75 4.63 4.32 1a5sA1 ASP 42 HB2 0.04 0.07 0.16 -0.04 2.71 2.94 1a5sA1 ASP 42 HB3 0.03 0.00 0.16 -0.04 2.70 2.85 1a5sA1 ALA 43 H 0.03 0.55 -0.36 -0.55 8.40 8.08 1a5sA1 ALA 43 HA 0.03 -0.00 0.47 -0.75 4.34 4.08 1a5sA1 ALA 43 HB3 0.05 -0.02 0.18 -0.04 1.41 1.58 1a5sA1 GLY 44 H 0.04 0.44 -0.53 -0.55 8.43 7.83 1a5sA1 GLY 44 HA2 0.04 0.02 0.22 -0.51 4.01 3.78 1a5sA1 GLY 44 HA3 0.05 0.12 0.92 -0.51 4.01 4.59 1a5sA1 ALA 45 H 0.06 0.41 0.19 -0.55 8.40 8.51 1a5sA1 ALA 45 HA 0.12 0.00 0.50 -0.75 4.34 4.21 1a5sA1 ALA 45 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.28 1a5sA1 ASP 46 H 0.01 0.47 0.44 -0.55 8.40 8.77 1a5sA1 ASP 46 HA -0.02 0.14 0.63 -0.75 4.63 4.63 1a5sA1 ASP 46 HB2 -0.01 -0.07 0.14 -0.04 2.71 2.74 1a5sA1 ASP 46 HB3 -0.03 -0.01 0.05 -0.04 2.70 2.66 1a5sA1 ALA 47 H -0.10 0.27 0.15 -0.55 8.40 8.18 1a5sA1 ALA 47 HA -0.10 0.21 0.54 -0.75 4.34 4.23 1a5sA1 ALA 47 HB3 -0.07 -0.01 -0.12 -0.04 1.41 1.17 1a5sA1 LEU 48 H -0.06 0.67 0.26 -0.55 8.37 8.70 1a5sA1 LEU 48 HA -0.08 0.24 0.98 -0.75 4.35 4.74 1a5sA1 LEU 48 HB2 -0.08 0.14 0.05 -0.04 1.64 1.70 1a5sA1 LEU 48 HB3 -0.07 -0.09 -0.12 -0.04 1.64 1.31 1a5sA1 LEU 48 HG -0.10 -0.08 -0.08 -0.04 1.64 1.33 1a5sA1 LEU 48 HD13 -0.10 0.02 -0.19 -0.04 0.93 0.61 1a5sA1 LEU 48 HD23 -0.13 0.01 -0.13 -0.04 0.89 0.60 1a5sA1 GLU 49 H -0.05 0.58 0.21 -0.55 8.60 8.80 1a5sA1 GLU 49 HA 0.10 0.18 0.79 -0.75 4.29 4.60 1a5sA1 GLU 49 HB2 0.13 0.05 -0.23 -0.04 2.09 2.00 1a5sA1 GLU 49 HB3 0.28 -0.12 0.03 -0.04 1.99 2.14 1a5sA1 GLU 49 HG2 0.31 -0.08 -0.20 -0.04 2.34 2.33 1a5sA1 GLU 49 HG3 0.41 -0.05 -0.26 -0.04 2.34 2.40 1a5sA1 LEU 50 H -0.02 0.79 0.27 -0.55 8.37 8.86 1a5sA1 LEU 50 HA -0.43 0.26 1.09 -0.75 4.35 4.51 1a5sA1 LEU 50 HB2 -0.09 0.10 0.06 -0.04 1.64 1.67 1a5sA1 LEU 50 HB3 -0.15 -0.04 -0.08 -0.04 1.64 1.33 1a5sA1 LEU 50 HG -0.13 -0.04 -0.11 -0.04 1.64 1.32 1a5sA1 LEU 50 HD13 -0.18 -0.03 -0.35 -0.04 0.93 0.33 1a5sA1 LEU 50 HD23 -0.07 0.03 -0.15 -0.04 0.89 0.65 1a5sA1 GLY 51 H -0.43 0.46 0.40 -0.55 8.43 8.31 1a5sA1 GLY 51 HA2 0.08 0.30 1.05 -0.51 4.01 4.93 1a5sA1 GLY 51 HA3 0.18 -0.05 0.30 -0.51 4.01 3.93 1a5sA1 VAL 52 H 0.03 0.32 0.18 -0.55 8.24 8.22 1a5sA1 VAL 52 HA -0.08 0.21 0.92 -0.75 4.13 4.43 1a5sA1 VAL 52 HB -0.09 0.03 0.01 -0.04 2.12 2.03 1a5sA1 VAL 52 HG13 -0.11 0.03 -0.11 -0.04 0.97 0.73 1a5sA1 VAL 52 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 1a5sA1 PRO 53 HA -0.10 -0.07 0.35 -0.51 4.44 4.10 1a5sA1 PRO 53 HB2 -0.67 0.04 -0.02 -0.04 2.28 1.59 1a5sA1 PRO 53 HB3 -1.06 0.09 0.01 -0.04 2.02 1.02 1a5sA1 PRO 53 HG2 -0.27 0.07 -0.07 -0.04 2.03 1.71 1a5sA1 PRO 53 HG3 -0.24 0.02 -0.00 -0.04 2.03 1.77 1a5sA1 PRO 53 HD2 -0.12 0.04 0.08 -0.04 3.68 3.64 1a5sA1 PRO 53 HD3 -0.11 0.22 0.23 -0.04 3.65 3.94 1a5sA1 PHE 54 H 0.24 0.15 0.20 -0.55 8.34 8.37 1a5sA1 PHE 54 HA 0.23 0.19 0.87 -0.75 4.62 5.16 1a5sA1 PHE 54 HB2 0.19 0.11 0.01 -0.04 3.15 3.41 1a5sA1 PHE 54 HB3 0.01 -0.03 -0.03 -0.04 3.06 2.97 1a5sA1 PHE 54 HD2 -0.30 0.10 -0.15 -0.04 7.28 6.89 1a5sA1 PHE 54 HE2 -0.08 0.15 -0.00 -0.04 7.38 7.41 1a5sA1 PHE 54 HZ -0.01 0.07 0.01 -0.04 7.32 7.35 1a5sA1 SER 55 H -0.68 0.12 0.11 -0.55 8.46 7.46 1a5sA1 SER 55 HA -0.24 0.17 0.49 -0.75 4.49 4.15 1a5sA1 SER 55 HB2 -0.38 0.06 0.05 -0.04 3.95 3.64 1a5sA1 SER 55 HB3 -0.38 0.04 0.08 -0.04 3.93 3.62 1a5sA1 ASP 56 H -1.68 -0.02 -0.17 -0.55 8.40 5.98 1a5sA1 ASP 56 HA -0.23 0.32 0.87 -0.75 4.63 4.83 1a5sA1 ASP 56 HB2 -0.25 -0.08 0.15 -0.04 2.71 2.49 1a5sA1 ASP 56 HB3 -0.14 0.03 0.08 -0.04 2.70 2.63 1a5sA1 PRO 57 HA -1.15 0.00 0.41 -0.51 4.44 3.20 1a5sA1 PRO 57 HB2 0.09 -0.08 0.12 -0.04 2.28 2.37 1a5sA1 PRO 57 HB3 0.05 0.03 0.01 -0.04 2.02 2.07 1a5sA1 PRO 57 HG2 -0.01 0.05 0.03 -0.04 2.03 2.07 1a5sA1 PRO 57 HG3 0.05 0.09 -0.01 -0.04 2.03 2.12 1a5sA1 PRO 57 HD2 -0.10 0.24 -0.07 -0.04 3.68 3.71 1a5sA1 PRO 57 HD3 -0.09 0.25 -0.47 -0.04 3.65 3.29 1a5sA1 LEU 58 H -0.15 0.42 0.25 -0.55 8.37 8.34 1a5sA1 LEU 58 HA 0.01 0.14 0.27 -0.75 4.35 4.01 1a5sA1 LEU 58 HB2 0.06 0.03 0.08 -0.04 1.64 1.77 1a5sA1 LEU 58 HB3 0.01 0.03 0.08 -0.04 1.64 1.72 1a5sA1 LEU 58 HG 0.15 -0.10 0.05 -0.04 1.64 1.70 1a5sA1 LEU 58 HD13 0.06 0.01 0.01 -0.04 0.93 0.97 1a5sA1 LEU 58 HD23 0.02 0.13 0.17 -0.04 0.89 1.17 1a5sA1 ALA 59 H 0.32 -0.03 -0.56 -0.55 8.40 7.59 1a5sA1 ALA 59 HA 0.14 0.29 0.85 -0.75 4.34 4.87 1a5sA1 ALA 59 HB3 0.18 -0.00 -0.01 -0.04 1.41 1.54 1a5sA1 ASP 60 H 0.12 0.54 -0.09 -0.55 8.40 8.42 1a5sA1 ASP 60 HA 0.01 -0.02 1.07 -0.75 4.63 4.94 1a5sA1 ASP 60 HB2 0.09 0.16 0.07 -0.04 2.71 2.99 1a5sA1 ASP 60 HB3 0.04 -0.04 -0.02 -0.04 2.70 2.64 1a5sA1 GLY 61 H -0.08 0.07 0.25 -0.55 8.43 8.13 1a5sA1 GLY 61 HA2 -0.04 0.20 0.57 -0.51 4.01 4.24 1a5sA1 GLY 61 HA3 -0.07 0.24 0.42 -0.51 4.01 4.09 1a5sA1 PRO 62 HA -0.00 0.10 0.37 -0.51 4.44 4.40 1a5sA1 PRO 62 HB2 -0.01 -0.03 0.08 -0.04 2.28 2.28 1a5sA1 PRO 62 HB3 -0.01 0.10 0.06 -0.04 2.02 2.14 1a5sA1 PRO 62 HG2 -0.02 0.08 0.09 -0.04 2.03 2.14 1a5sA1 PRO 62 HG3 -0.01 0.11 0.09 -0.04 2.03 2.18 1a5sA1 PRO 62 HD2 -0.04 0.09 0.22 -0.04 3.68 3.91 1a5sA1 PRO 62 HD3 -0.02 0.22 0.21 -0.04 3.65 4.01 1a5sA1 THR 63 H -0.02 0.11 -0.13 -0.55 8.28 7.68 1a5sA1 THR 63 HA 0.00 0.14 0.31 -0.75 4.39 4.09 1a5sA1 THR 63 HB -0.02 -0.14 0.04 -0.04 4.32 4.17 1a5sA1 THR 63 HG23 0.00 0.05 -0.10 -0.04 1.22 1.13 1a5sA1 ILE 64 H -0.00 0.12 -0.20 -0.55 8.25 7.61 1a5sA1 ILE 64 HA 0.08 0.06 0.40 -0.75 4.18 3.97 1a5sA1 ILE 64 HB 0.02 0.10 0.01 -0.04 1.89 1.98 1a5sA1 ILE 64 HG12 -0.03 -0.12 -0.02 -0.04 1.49 1.28 1a5sA1 ILE 64 HG13 -0.10 -0.00 -0.02 -0.04 1.21 1.05 1a5sA1 ILE 64 HG23 0.13 0.01 -0.13 -0.04 0.93 0.90 1a5sA1 ILE 64 HD13 0.03 -0.00 -0.16 -0.04 0.88 0.71 1a5sA1 GLN 65 H 0.02 0.52 -0.17 -0.55 8.47 8.30 1a5sA1 GLN 65 HA 0.05 0.01 0.33 -0.75 4.36 4.00 1a5sA1 GLN 65 HB2 0.01 0.06 0.08 -0.04 2.15 2.26 1a5sA1 GLN 65 HB3 0.02 0.01 -0.04 -0.04 2.02 1.96 1a5sA1 GLN 65 HG2 0.01 -0.00 -0.07 -0.04 2.40 2.30 1a5sA1 GLN 65 HG3 0.01 0.13 -0.34 -0.04 2.39 2.16 1a5sA1 GLN 65 HE21 -0.01 -0.07 -0.05 -0.04 6.97 6.79 1a5sA1 GLN 65 HE22 -0.00 0.67 0.02 -0.04 7.69 8.34 1a5sA1 ASN 66 H 0.02 0.69 -0.24 -0.55 8.53 8.46 1a5sA1 ASN 66 HA 0.03 0.02 0.40 -0.75 4.76 4.45 1a5sA1 ASN 66 HB2 0.02 0.19 0.13 -0.04 2.88 3.17 1a5sA1 ASN 66 HB3 0.02 -0.02 -0.01 -0.04 2.79 2.74 1a5sA1 ASN 66 HD21 0.00 -0.06 -0.09 -0.04 7.03 6.84 1a5sA1 ASN 66 HD22 0.00 -0.05 -0.12 -0.04 7.74 7.53 1a5sA1 ALA 67 H 0.04 0.31 -0.18 -0.55 8.40 8.02 1a5sA1 ALA 67 HA 0.03 0.04 0.41 -0.75 4.34 4.06 1a5sA1 ALA 67 HB3 0.07 0.02 0.12 -0.04 1.41 1.57 1a5sA1 ASN 68 H 0.06 0.59 -0.12 -0.55 8.53 8.52 1a5sA1 ASN 68 HA -0.07 -0.02 0.36 -0.75 4.76 4.27 1a5sA1 ASN 68 HB2 0.11 0.20 0.16 -0.04 2.88 3.32 1a5sA1 ASN 68 HB3 0.15 0.05 0.02 -0.04 2.79 2.96 1a5sA1 ASN 68 HD21 0.18 -0.11 -0.11 -0.04 7.03 6.95 1a5sA1 ASN 68 HD22 0.11 0.05 -0.08 -0.04 7.74 7.78 1a5sA1 LEU 69 H 0.09 0.50 -0.15 -0.55 8.37 8.27 1a5sA1 LEU 69 HA 0.25 0.00 0.40 -0.75 4.35 4.25 1a5sA1 LEU 69 HB2 0.06 0.08 0.21 -0.04 1.64 1.95 1a5sA1 LEU 69 HB3 0.06 -0.02 -0.02 -0.04 1.64 1.63 1a5sA1 LEU 69 HG 0.03 -0.04 -0.00 -0.04 1.64 1.59 1a5sA1 LEU 69 HD13 0.05 -0.01 0.02 -0.04 0.93 0.94 1a5sA1 LEU 69 HD23 0.07 0.00 -0.02 -0.04 0.89 0.90 1a5sA1 ARG 70 H 0.04 0.72 -0.11 -0.55 8.46 8.56 1a5sA1 ARG 70 HA 0.03 0.00 0.41 -0.75 4.34 4.04 1a5sA1 ARG 70 HB2 0.02 0.15 0.22 -0.04 1.90 2.25 1a5sA1 ARG 70 HB3 0.00 -0.04 0.03 -0.04 1.80 1.75 1a5sA1 ARG 70 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 1a5sA1 ARG 70 HG3 0.02 -0.01 0.08 -0.04 1.67 1.71 1a5sA1 ARG 70 HD2 0.01 0.00 -0.01 -0.04 3.22 3.19 1a5sA1 ARG 70 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 1a5sA1 ALA 71 H -0.02 0.57 -0.23 -0.55 8.40 8.17 1a5sA1 ALA 71 HA -0.05 0.13 0.15 -0.75 4.34 3.81 1a5sA1 ALA 71 HB3 -0.19 0.01 -0.04 -0.04 1.41 1.15 1a5sA1 PHE 72 H -0.03 0.74 -0.01 -0.55 8.34 8.49 1a5sA1 PHE 72 HA 0.01 0.06 0.40 -0.75 4.62 4.33 1a5sA1 PHE 72 HB2 -0.01 0.10 0.17 -0.04 3.15 3.38 1a5sA1 PHE 72 HB3 -0.01 -0.05 -0.03 -0.04 3.06 2.94 1a5sA1 PHE 72 HD2 -0.00 0.03 -0.14 -0.04 7.28 7.12 1a5sA1 PHE 72 HE2 -0.01 0.13 -0.25 -0.04 7.38 7.22 1a5sA1 PHE 72 HZ 0.01 -0.20 -0.63 -0.04 7.32 6.46 1a5sA1 ALA 73 H 0.13 0.64 -0.25 -0.55 8.40 8.36 1a5sA1 ALA 73 HA 0.07 -0.04 0.42 -0.75 4.34 4.03 1a5sA1 ALA 73 HB3 0.04 0.05 0.14 -0.04 1.41 1.60 1a5sA1 ALA 74 H 0.04 0.40 -0.49 -0.55 8.40 7.80 1a5sA1 ALA 74 HA 0.02 0.05 0.64 -0.75 4.34 4.30 1a5sA1 ALA 74 HB3 -0.00 0.03 0.23 -0.04 1.41 1.64 1a5sA1 GLY 75 H 0.07 0.63 -0.39 -0.55 8.43 8.19 1a5sA1 GLY 75 HA2 0.07 0.04 0.31 -0.51 4.01 3.92 1a5sA1 GLY 75 HA3 0.04 0.02 0.50 -0.51 4.01 4.06 1a5sA1 VAL 76 H 0.01 0.31 -0.26 -0.55 8.24 7.75 1a5sA1 VAL 76 HA -0.00 -0.04 0.39 -0.75 4.13 3.72 1a5sA1 VAL 76 HB -0.11 0.03 -0.09 -0.04 2.12 1.92 1a5sA1 VAL 76 HG13 -0.07 0.00 -0.23 -0.04 0.97 0.63 1a5sA1 VAL 76 HG23 -0.03 -0.02 -0.00 -0.04 0.95 0.86 1a5sA1 THR 77 H 0.01 0.05 0.22 -0.55 8.28 8.01 1a5sA1 THR 77 HA 0.07 0.31 0.86 -0.75 4.39 4.87 1a5sA1 THR 77 HB 0.08 0.02 0.17 -0.04 4.32 4.55 1a5sA1 THR 77 HG23 0.07 0.10 -0.13 -0.04 1.22 1.23 1a5sA1 PRO 78 HA -0.02 0.09 0.44 -0.51 4.44 4.45 1a5sA1 PRO 78 HB2 0.17 0.04 0.06 -0.04 2.28 2.50 1a5sA1 PRO 78 HB3 0.13 0.07 0.08 -0.04 2.02 2.27 1a5sA1 PRO 78 HG2 0.14 0.06 0.11 -0.04 2.03 2.30 1a5sA1 PRO 78 HG3 0.12 0.11 0.09 -0.04 2.03 2.31 1a5sA1 PRO 78 HD2 0.11 0.09 0.23 -0.04 3.68 4.06 1a5sA1 PRO 78 HD3 0.12 0.23 0.23 -0.04 3.65 4.20 1a5sA1 ALA 79 H 0.11 0.16 -0.11 -0.55 8.40 8.01 1a5sA1 ALA 79 HA 0.22 0.13 0.42 -0.75 4.34 4.36 1a5sA1 ALA 79 HB3 0.08 0.03 0.05 -0.04 1.41 1.53 1a5sA1 GLN 80 H 0.05 0.07 -0.27 -0.55 8.47 7.77 1a5sA1 GLN 80 HA 0.03 0.10 0.45 -0.75 4.36 4.19 1a5sA1 GLN 80 HB2 0.01 -0.16 0.20 -0.04 2.15 2.16 1a5sA1 GLN 80 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 1a5sA1 GLN 80 HG2 0.02 0.03 0.06 -0.04 2.40 2.46 1a5sA1 GLN 80 HG3 0.03 -0.02 0.03 -0.04 2.39 2.38 1a5sA1 GLN 80 HE21 0.02 0.12 0.00 -0.04 6.97 7.07 1a5sA1 GLN 80 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 1a5sA1 CYS 81 H -0.02 0.34 -0.34 -0.55 8.50 7.93 1a5sA1 CYS 81 HA -0.08 0.01 0.44 -0.75 4.58 4.20 1a5sA1 CYS 81 HB2 -0.22 0.18 0.18 -0.04 2.97 3.07 1a5sA1 CYS 81 HB3 -0.24 -0.02 -0.05 -0.04 2.97 2.62 1a5sA1 PHE 82 H 0.03 0.46 -0.10 -0.55 8.34 8.18 1a5sA1 PHE 82 HA -0.03 0.06 0.42 -0.75 4.62 4.31 1a5sA1 PHE 82 HB2 -0.02 0.08 0.14 -0.04 3.15 3.31 1a5sA1 PHE 82 HB3 -0.04 0.04 0.00 -0.04 3.06 3.01 1a5sA1 PHE 82 HD2 -0.05 0.01 -0.05 -0.04 7.28 7.15 1a5sA1 PHE 82 HE2 -0.10 -0.02 -0.11 -0.04 7.38 7.11 1a5sA1 PHE 82 HZ -0.78 0.00 -0.07 -0.04 7.32 6.43 1a5sA1 GLU 83 H 0.09 0.23 -0.46 -0.55 8.60 7.91 1a5sA1 GLU 83 HA 0.05 0.09 0.46 -0.75 4.29 4.14 1a5sA1 GLU 83 HB2 0.04 0.04 0.18 -0.04 2.09 2.31 1a5sA1 GLU 83 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.93 1a5sA1 GLU 83 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1a5sA1 GLU 83 HG3 0.04 0.02 0.03 -0.04 2.34 2.38 1a5sA1 MET 84 H 0.01 0.42 -0.09 -0.55 8.47 8.26 1a5sA1 MET 84 HA 0.00 0.02 0.40 -0.75 4.52 4.19 1a5sA1 MET 84 HB2 -0.04 0.14 0.11 -0.04 2.15 2.32 1a5sA1 MET 84 HB3 -0.03 -0.04 0.01 -0.04 2.03 1.93 1a5sA1 MET 84 HG2 -0.01 -0.05 0.03 -0.04 2.63 2.56 1a5sA1 MET 84 HG3 -0.01 0.30 0.15 -0.04 2.56 2.96 1a5sA1 MET 84 HE3 -0.04 -0.01 0.02 -0.04 2.10 2.03 1a5sA1 LEU 85 H -0.00 0.43 -0.33 -0.55 8.37 7.93 1a5sA1 LEU 85 HA -0.01 -0.00 0.36 -0.75 4.35 3.94 1a5sA1 LEU 85 HB2 0.03 0.01 0.17 -0.04 1.64 1.81 1a5sA1 LEU 85 HB3 0.07 0.12 -0.09 -0.04 1.64 1.69 1a5sA1 LEU 85 HG -0.01 0.04 -0.11 -0.04 1.64 1.52 1a5sA1 LEU 85 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 1a5sA1 LEU 85 HD23 -0.21 0.00 -0.20 -0.04 0.89 0.44 1a5sA1 ALA 86 H 0.05 0.41 -0.18 -0.55 8.40 8.14 1a5sA1 ALA 86 HA 0.02 0.29 0.50 -0.75 4.34 4.40 1a5sA1 ALA 86 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 1a5sA1 LEU 87 H 0.02 0.41 -0.20 -0.55 8.37 8.05 1a5sA1 LEU 87 HA 0.01 0.03 0.39 -0.75 4.35 4.02 1a5sA1 LEU 87 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 1a5sA1 LEU 87 HB3 0.01 0.07 0.12 -0.04 1.64 1.81 1a5sA1 LEU 87 HG 0.01 -0.06 -0.01 -0.04 1.64 1.54 1a5sA1 LEU 87 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1a5sA1 LEU 87 HD23 0.00 -0.00 0.06 -0.04 0.89 0.91 1a5sA1 ILE 88 H 0.02 0.54 -0.22 -0.55 8.25 8.04 1a5sA1 ILE 88 HA 0.10 -0.03 0.43 -0.75 4.18 3.92 1a5sA1 ILE 88 HB 0.01 0.13 0.16 -0.04 1.89 2.15 1a5sA1 ILE 88 HG12 0.02 -0.08 -0.01 -0.04 1.49 1.38 1a5sA1 ILE 88 HG13 0.01 0.18 0.06 -0.04 1.21 1.42 1a5sA1 ILE 88 HG23 0.02 -0.00 -0.19 -0.04 0.93 0.72 1a5sA1 ILE 88 HD13 -0.04 -0.05 -0.15 -0.04 0.88 0.60 1a5sA1 ARG 89 H 0.03 0.62 -0.07 -0.55 8.46 8.48 1a5sA1 ARG 89 HA 0.04 0.16 0.36 -0.75 4.34 4.14 1a5sA1 ARG 89 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 1a5sA1 ARG 89 HB3 0.01 0.09 0.20 -0.04 1.80 2.06 1a5sA1 ARG 89 HG2 0.00 0.05 0.11 -0.04 1.67 1.79 1a5sA1 ARG 89 HG3 0.00 -0.09 -0.18 -0.04 1.67 1.36 1a5sA1 ARG 89 HD2 -0.00 -0.08 0.09 -0.04 3.22 3.18 1a5sA1 ARG 89 HD3 0.01 0.08 0.14 -0.04 3.22 3.42 1a5sA1 GLU 90 H 0.01 0.33 -0.48 -0.55 8.60 7.91 1a5sA1 GLU 90 HA -0.01 0.02 0.35 -0.75 4.29 3.89 1a5sA1 GLU 90 HB2 -0.00 0.12 0.16 -0.04 2.09 2.32 1a5sA1 GLU 90 HB3 -0.02 -0.09 -0.07 -0.04 1.99 1.77 1a5sA1 GLU 90 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.29 1a5sA1 GLU 90 HG3 -0.00 0.10 0.02 -0.04 2.34 2.41 1a5sA1 LYS 91 H -0.02 0.36 -0.32 -0.55 8.42 7.89 1a5sA1 LYS 91 HA -0.17 0.06 0.74 -0.75 4.32 4.20 1a5sA1 LYS 91 HB2 -0.17 0.10 0.10 -0.04 1.87 1.86 1a5sA1 LYS 91 HB3 -0.44 -0.10 0.07 -0.04 1.79 1.29 1a5sA1 LYS 91 HG2 -0.08 -0.06 -0.02 -0.04 1.46 1.26 1a5sA1 LYS 91 HG3 -0.03 0.28 0.06 -0.04 1.46 1.73 1a5sA1 LYS 91 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 1a5sA1 LYS 91 HD3 -0.01 -0.09 -0.02 -0.04 1.68 1.52 1a5sA1 LYS 91 HE2 0.03 -0.06 -0.11 -0.04 2.99 2.81 1a5sA1 LYS 91 HE3 0.10 0.12 -0.01 -0.04 2.99 3.16 1a5sA1 HIS 92 H 0.02 0.44 -0.20 -0.55 8.41 8.12 1a5sA1 HIS 92 HA -0.02 0.11 0.87 -0.75 4.63 4.83 1a5sA1 HIS 92 HB2 -0.03 0.05 0.13 -0.04 3.26 3.38 1a5sA1 HIS 92 HB3 -0.03 -0.10 0.06 -0.04 3.20 3.08 1a5sA1 HIS 92 HD2 -0.02 0.18 0.02 -0.04 6.97 7.10 1a5sA1 HIS 92 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.65 1a5sA1 PRO 93 HA 0.00 0.22 0.50 -0.51 4.44 4.65 1a5sA1 PRO 93 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.19 1a5sA1 PRO 93 HB3 -0.01 0.05 0.08 -0.04 2.02 2.09 1a5sA1 PRO 93 HG2 -0.01 -0.06 0.07 -0.04 2.03 1.99 1a5sA1 PRO 93 HG3 -0.02 0.01 0.03 -0.04 2.03 2.01 1a5sA1 PRO 93 HD2 -0.02 0.07 0.17 -0.04 3.68 3.86 1a5sA1 PRO 93 HD3 -0.05 0.23 -0.27 -0.04 3.65 3.52 1a5sA1 THR 94 H 0.01 0.02 -0.13 -0.55 8.28 7.63 1a5sA1 THR 94 HA -0.03 0.26 0.91 -0.75 4.39 4.77 1a5sA1 THR 94 HB -0.03 -0.00 0.03 -0.04 4.32 4.28 1a5sA1 THR 94 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 1a5sA1 ILE 95 H 0.00 -0.01 -0.13 -0.55 8.25 7.56 1a5sA1 ILE 95 HA -0.08 0.15 0.41 -0.75 4.18 3.90 1a5sA1 ILE 95 HB -0.04 -0.06 0.03 -0.04 1.89 1.79 1a5sA1 ILE 95 HG12 -0.10 -0.01 -0.22 -0.04 1.49 1.11 1a5sA1 ILE 95 HG13 -0.09 0.25 -0.07 -0.04 1.21 1.26 1a5sA1 ILE 95 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.72 1a5sA1 ILE 95 HD13 -0.11 -0.03 -0.24 -0.04 0.88 0.46 1a5sA1 PRO 96 HA -0.31 0.08 0.57 -0.51 4.44 4.28 1a5sA1 PRO 96 HB2 -0.61 -0.09 -0.01 -0.04 2.28 1.53 1a5sA1 PRO 96 HB3 -1.20 -0.08 -0.04 -0.04 2.02 0.66 1a5sA1 PRO 96 HG2 -0.31 0.00 0.06 -0.04 2.03 1.73 1a5sA1 PRO 96 HG3 -0.32 0.17 -0.05 -0.04 2.03 1.78 1a5sA1 PRO 96 HD2 -0.16 0.18 0.43 -0.04 3.68 4.08 1a5sA1 PRO 96 HD3 -0.15 0.18 0.31 -0.04 3.65 3.95 1a5sA1 ILE 97 H -0.15 0.17 0.22 -0.55 8.25 7.95 1a5sA1 ILE 97 HA -0.03 0.20 1.04 -0.75 4.18 4.64 1a5sA1 ILE 97 HB -0.02 0.05 0.20 -0.04 1.89 2.07 1a5sA1 ILE 97 HG12 -0.05 -0.10 -0.11 -0.04 1.49 1.19 1a5sA1 ILE 97 HG13 -0.07 0.13 -0.54 -0.04 1.21 0.70 1a5sA1 ILE 97 HG23 -0.01 -0.04 -0.22 -0.04 0.93 0.62 1a5sA1 ILE 97 HD13 -0.02 0.03 -0.10 -0.04 0.88 0.75 1a5sA1 GLY 98 H 0.10 0.79 0.31 -0.55 8.43 9.09 1a5sA1 GLY 98 HA2 0.20 0.12 1.01 -0.51 4.01 4.83 1a5sA1 GLY 98 HA3 0.28 -0.00 0.27 -0.51 4.01 4.05 1a5sA1 LEU 99 H 0.11 0.68 0.29 -0.55 8.37 8.89 1a5sA1 LEU 99 HA 0.03 0.25 1.02 -0.75 4.35 4.90 1a5sA1 LEU 99 HB2 0.09 0.19 0.18 -0.04 1.64 2.07 1a5sA1 LEU 99 HB3 0.08 -0.13 -0.10 -0.04 1.64 1.46 1a5sA1 LEU 99 HG -0.01 -0.07 -0.11 -0.04 1.64 1.41 1a5sA1 LEU 99 HD13 -0.03 0.03 -0.18 -0.04 0.93 0.71 1a5sA1 LEU 99 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 1a5sA1 LEU 100 H 0.07 0.91 0.34 -0.55 8.37 9.14 1a5sA1 LEU 100 HA -0.03 0.18 0.85 -0.75 4.35 4.60 1a5sA1 LEU 100 HB2 0.29 0.02 -0.13 -0.04 1.64 1.79 1a5sA1 LEU 100 HB3 0.29 -0.10 0.10 -0.04 1.64 1.89 1a5sA1 LEU 100 HG -0.05 -0.07 -0.13 -0.04 1.64 1.36 1a5sA1 LEU 100 HD13 -0.19 -0.00 -0.24 -0.04 0.93 0.45 1a5sA1 LEU 100 HD23 -0.16 0.05 -0.05 -0.04 0.89 0.69 1a5sA1 MET 101 H -0.16 0.79 0.29 -0.55 8.47 8.84 1a5sA1 MET 101 HA -0.12 0.21 1.06 -0.75 4.52 4.91 1a5sA1 MET 101 HB2 -0.22 -0.00 -0.16 -0.04 2.15 1.73 1a5sA1 MET 101 HB3 -0.26 -0.04 -0.03 -0.04 2.03 1.65 1a5sA1 MET 101 HG2 -0.01 -0.02 -0.45 -0.04 2.63 2.11 1a5sA1 MET 101 HG3 -0.07 0.06 -0.19 -0.04 2.56 2.32 1a5sA1 MET 101 HE3 -0.23 -0.02 -0.10 -0.04 2.10 1.71 1a5sA1 TYR 102 H -0.20 0.26 0.17 -0.55 8.29 7.97 1a5sA1 TYR 102 HA -0.24 0.05 0.86 -0.75 4.56 4.47 1a5sA1 TYR 102 HB2 -0.95 0.05 0.11 -0.04 3.06 2.23 1a5sA1 TYR 102 HB3 -0.87 -0.02 0.03 -0.04 2.98 2.09 1a5sA1 TYR 102 HD2 -0.03 0.04 -0.02 -0.04 7.15 7.10 1a5sA1 TYR 102 HE2 0.07 0.06 -0.08 -0.04 6.85 6.85 1a5sA1 ALA 103 H -0.14 0.13 0.05 -0.55 8.40 7.89 1a5sA1 ALA 103 HA -0.14 0.10 0.26 -0.75 4.34 3.81 1a5sA1 ALA 103 HB3 -0.10 0.05 -0.00 -0.04 1.41 1.31 1a5sA1 ASN 104 H -0.13 0.09 -0.17 -0.55 8.53 7.78 1a5sA1 ASN 104 HA 0.11 0.11 0.39 -0.75 4.76 4.61 1a5sA1 ASN 104 HB2 0.09 0.01 0.09 -0.04 2.88 3.03 1a5sA1 ASN 104 HB3 0.13 -0.00 -0.00 -0.04 2.79 2.88 1a5sA1 ASN 104 HD21 0.16 0.06 -0.02 -0.04 7.03 7.19 1a5sA1 ASN 104 HD22 0.26 -0.02 -0.09 -0.04 7.74 7.85 1a5sA1 LEU 105 H -0.25 0.31 -0.14 -0.55 8.37 7.74 1a5sA1 LEU 105 HA 0.04 0.08 0.48 -0.75 4.35 4.21 1a5sA1 LEU 105 HB2 -0.23 -0.01 0.18 -0.04 1.64 1.53 1a5sA1 LEU 105 HB3 -0.14 0.05 -0.05 -0.04 1.64 1.47 1a5sA1 LEU 105 HG 0.09 0.03 0.04 -0.04 1.64 1.76 1a5sA1 LEU 105 HD13 0.24 -0.01 0.02 -0.04 0.93 1.14 1a5sA1 LEU 105 HD23 0.11 0.03 -0.02 -0.04 0.89 0.97 1a5sA1 VAL 106 H -0.20 0.26 -0.24 -0.55 8.24 7.50 1a5sA1 VAL 106 HA -0.74 0.18 0.64 -0.75 4.13 3.45 1a5sA1 VAL 106 HB -1.44 0.05 -0.03 -0.04 2.12 0.66 1a5sA1 VAL 106 HG13 -0.49 0.00 -0.17 -0.04 0.97 0.27 1a5sA1 VAL 106 HG23 0.25 0.02 -0.22 -0.04 0.95 0.96 1a5sA1 PHE 107 H 0.16 0.31 -0.12 -0.55 8.34 8.14 1a5sA1 PHE 107 HA 0.00 0.02 0.42 -0.75 4.62 4.31 1a5sA1 PHE 107 HB2 0.14 0.01 0.01 -0.04 3.15 3.27 1a5sA1 PHE 107 HB3 0.05 -0.01 0.05 -0.04 3.06 3.11 1a5sA1 PHE 107 HD2 0.00 0.01 -0.12 -0.04 7.28 7.13 1a5sA1 PHE 107 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1a5sA1 PHE 107 HZ 0.01 0.01 0.00 -0.04 7.32 7.31 1a5sA1 ASN 108 H 0.13 0.39 -0.24 -0.55 8.53 8.27 1a5sA1 ASN 108 HA 0.11 0.01 0.32 -0.75 4.76 4.44 1a5sA1 ASN 108 HB2 0.11 0.19 0.19 -0.04 2.88 3.33 1a5sA1 ASN 108 HB3 0.08 -0.12 0.12 -0.04 2.79 2.83 1a5sA1 ASN 108 HD21 0.08 -0.01 -0.02 -0.04 7.03 7.04 1a5sA1 ASN 108 HD22 0.10 0.00 0.02 -0.04 7.74 7.81 1a5sA1 ASN 109 H 0.04 0.17 -0.12 -0.55 8.53 8.07 1a5sA1 ASN 109 HA -0.02 0.07 0.41 -0.75 4.76 4.47 1a5sA1 ASN 109 HB2 -0.00 -0.00 0.09 -0.04 2.88 2.93 1a5sA1 ASN 109 HB3 0.04 -0.04 0.06 -0.04 2.79 2.81 1a5sA1 ASN 109 HD21 0.13 0.01 -0.14 -0.04 7.03 6.98 1a5sA1 ASN 109 HD22 0.01 -0.02 -0.10 -0.04 7.74 7.59 1a5sA1 GLY 110 H -0.16 0.27 -1.03 -0.55 8.43 6.96 1a5sA1 GLY 110 HA2 -0.28 0.02 0.35 -0.51 4.01 3.60 1a5sA1 GLY 110 HA3 -0.11 0.14 0.84 -0.51 4.01 4.36 1a5sA1 ILE 111 H -0.21 0.14 0.13 -0.55 8.25 7.77 1a5sA1 ILE 111 HA 0.04 0.30 0.36 -0.75 4.18 4.13 1a5sA1 ILE 111 HB -0.12 -0.06 0.14 -0.04 1.89 1.81 1a5sA1 ILE 111 HG12 -0.26 -0.00 -0.11 -0.04 1.49 1.07 1a5sA1 ILE 111 HG13 -0.14 -0.02 0.06 -0.04 1.21 1.07 1a5sA1 ILE 111 HG23 0.00 0.02 -0.22 -0.04 0.93 0.70 1a5sA1 ILE 111 HD13 -0.35 -0.00 -0.05 -0.04 0.88 0.44 1a5sA1 ASP 112 H -0.01 0.09 -0.04 -0.55 8.40 7.89 1a5sA1 ASP 112 HA 0.08 0.10 0.36 -0.75 4.63 4.42 1a5sA1 ASP 112 HB2 0.03 -0.01 0.11 -0.04 2.71 2.80 1a5sA1 ASP 112 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 1a5sA1 ALA 113 H -0.02 0.08 -0.36 -0.55 8.40 7.54 1a5sA1 ALA 113 HA -0.09 0.04 0.34 -0.75 4.34 3.87 1a5sA1 ALA 113 HB3 -0.04 0.05 -0.03 -0.04 1.41 1.35 1a5sA1 PHE 114 H 0.09 0.49 -0.35 -0.55 8.34 8.02 1a5sA1 PHE 114 HA -0.14 -0.00 0.40 -0.75 4.62 4.13 1a5sA1 PHE 114 HB2 -0.07 0.05 0.11 -0.04 3.15 3.20 1a5sA1 PHE 114 HB3 -0.16 0.19 0.17 -0.04 3.06 3.22 1a5sA1 PHE 114 HD2 -0.48 0.05 -0.13 -0.04 7.28 6.68 1a5sA1 PHE 114 HE2 -0.10 -0.01 -0.14 -0.04 7.38 7.08 1a5sA1 PHE 114 HZ -0.04 -0.03 -0.14 -0.04 7.32 7.07 1a5sA1 TYR 115 H 0.08 0.43 -0.12 -0.55 8.29 8.12 1a5sA1 TYR 115 HA -0.19 0.02 0.44 -0.75 4.56 4.07 1a5sA1 TYR 115 HB2 -0.20 0.08 0.02 -0.04 3.06 2.92 1a5sA1 TYR 115 HB3 -0.07 0.10 -0.11 -0.04 2.98 2.86 1a5sA1 TYR 115 HD2 0.09 0.12 -0.11 -0.04 7.15 7.22 1a5sA1 TYR 115 HE2 0.18 -0.06 -0.09 -0.04 6.85 6.84 1a5sA1 ALA 116 H -0.37 0.44 -0.21 -0.55 8.40 7.72 1a5sA1 ALA 116 HA -0.15 0.11 0.45 -0.75 4.34 4.00 1a5sA1 ALA 116 HB3 -0.17 0.02 0.06 -0.04 1.41 1.29 1a5sA1 ARG 117 H -0.34 0.46 -0.23 -0.55 8.46 7.79 1a5sA1 ARG 117 HA -0.31 0.02 0.39 -0.75 4.34 3.69 1a5sA1 ARG 117 HB2 -0.47 0.08 0.13 -0.04 1.90 1.60 1a5sA1 ARG 117 HB3 -0.97 0.12 0.07 -0.04 1.80 0.97 1a5sA1 ARG 117 HG2 -1.47 -0.02 -0.07 -0.04 1.67 0.08 1a5sA1 ARG 117 HG3 -0.50 -0.01 0.05 -0.04 1.67 1.17 1a5sA1 ARG 117 HD2 -0.39 0.01 -0.01 -0.04 3.22 2.78 1a5sA1 ARG 117 HD3 -1.02 -0.03 -0.03 -0.04 3.22 2.10 1a5sA1 CYS 118 H -0.42 0.31 -0.35 -0.55 8.50 7.50 1a5sA1 CYS 118 HA -0.02 -0.04 0.38 -0.75 4.58 4.14 1a5sA1 CYS 118 HB2 -0.14 0.15 0.13 -0.04 2.97 3.07 1a5sA1 CYS 118 HB3 -0.02 0.03 -0.10 -0.04 2.97 2.84 1a5sA1 GLU 119 H -0.06 0.56 -0.14 -0.55 8.60 8.41 1a5sA1 GLU 119 HA 0.03 0.14 0.41 -0.75 4.29 4.12 1a5sA1 GLU 119 HB2 0.12 0.19 0.20 -0.04 2.09 2.55 1a5sA1 GLU 119 HB3 0.05 0.01 0.25 -0.04 1.99 2.27 1a5sA1 GLU 119 HG2 0.04 -0.08 -0.23 -0.04 2.34 2.03 1a5sA1 GLU 119 HG3 0.05 0.03 0.05 -0.04 2.34 2.42 1a5sA1 GLN 120 H -0.07 0.56 -0.13 -0.55 8.47 8.28 1a5sA1 GLN 120 HA -0.02 0.01 0.37 -0.75 4.36 3.97 1a5sA1 GLN 120 HB2 -0.12 0.08 0.18 -0.04 2.15 2.25 1a5sA1 GLN 120 HB3 -0.08 -0.03 -0.07 -0.04 2.02 1.79 1a5sA1 GLN 120 HG2 -0.04 -0.05 0.01 -0.04 2.40 2.28 1a5sA1 GLN 120 HG3 -0.03 0.00 0.04 -0.04 2.39 2.36 1a5sA1 GLN 120 HE21 -0.10 -0.08 -0.07 -0.04 6.97 6.68 1a5sA1 GLN 120 HE22 -0.12 0.02 -0.03 -0.04 7.69 7.52 1a5sA1 VAL 121 H -0.07 0.45 -0.27 -0.55 8.24 7.80 1a5sA1 VAL 121 HA -0.00 0.02 0.52 -0.75 4.13 3.92 1a5sA1 VAL 121 HB 0.03 0.19 0.17 -0.04 2.12 2.47 1a5sA1 VAL 121 HG13 0.10 -0.04 -0.28 -0.04 0.97 0.71 1a5sA1 VAL 121 HG23 0.09 -0.07 0.07 -0.04 0.95 1.01 1a5sA1 GLY 122 H 0.00 0.36 -0.30 -0.55 8.43 7.94 1a5sA1 GLY 122 HA2 0.01 0.07 0.28 -0.51 4.01 3.86 1a5sA1 GLY 122 HA3 0.01 0.11 0.75 -0.51 4.01 4.36 1a5sA1 VAL 123 H 0.03 0.49 0.10 -0.55 8.24 8.31 1a5sA1 VAL 123 HA 0.02 0.05 0.56 -0.75 4.13 4.01 1a5sA1 VAL 123 HB 0.04 0.01 0.05 -0.04 2.12 2.18 1a5sA1 VAL 123 HG13 0.08 -0.02 -0.23 -0.04 0.97 0.76 1a5sA1 VAL 123 HG23 0.05 -0.03 -0.10 -0.04 0.95 0.83 1a5sA1 ASP 124 H 0.05 0.42 0.39 -0.55 8.40 8.72 1a5sA1 ASP 124 HA 0.08 0.29 0.91 -0.75 4.63 5.16 1a5sA1 ASP 124 HB2 -0.05 -0.05 0.13 -0.04 2.71 2.70 1a5sA1 ASP 124 HB3 0.04 -0.09 0.09 -0.04 2.70 2.70 1a5sA1 SER 125 H 0.19 0.38 0.37 -0.55 8.46 8.86 1a5sA1 SER 125 HA 0.15 0.24 0.97 -0.75 4.49 5.10 1a5sA1 SER 125 HB2 -0.01 0.13 0.09 -0.04 3.95 4.12 1a5sA1 SER 125 HB3 0.33 0.01 -0.20 -0.04 3.93 4.03 1a5sA1 VAL 126 H 0.06 0.72 0.28 -0.55 8.24 8.75 1a5sA1 VAL 126 HA 0.08 0.12 0.97 -0.75 4.13 4.55 1a5sA1 VAL 126 HB 0.36 0.05 -0.00 -0.04 2.12 2.48 1a5sA1 VAL 126 HG13 0.09 -0.04 -0.29 -0.04 0.97 0.70 1a5sA1 VAL 126 HG23 0.19 -0.00 -0.29 -0.04 0.95 0.81 1a5sA1 LEU 127 H -0.02 0.82 0.31 -0.55 8.37 8.93 1a5sA1 LEU 127 HA -0.20 0.32 0.92 -0.75 4.35 4.64 1a5sA1 LEU 127 HB2 -0.15 0.03 -0.06 -0.04 1.64 1.42 1a5sA1 LEU 127 HB3 -0.08 0.02 0.13 -0.04 1.64 1.66 1a5sA1 LEU 127 HG -0.25 -0.14 -0.30 -0.04 1.64 0.90 1a5sA1 LEU 127 HD13 -0.22 0.01 -0.25 -0.04 0.93 0.43 1a5sA1 LEU 127 HD23 -0.37 -0.01 -0.18 -0.04 0.89 0.29 1a5sA1 VAL 128 H -0.21 0.36 0.05 -0.55 8.24 7.90 1a5sA1 VAL 128 HA -0.25 0.15 0.79 -0.75 4.13 4.06 1a5sA1 VAL 128 HB -0.33 0.07 0.10 -0.04 2.12 1.92 1a5sA1 VAL 128 HG13 -0.32 -0.07 -0.27 -0.04 0.97 0.26 1a5sA1 VAL 128 HG23 -0.15 0.04 -0.17 -0.04 0.95 0.63 1a5sA1 ALA 129 H -0.41 0.63 0.21 -0.55 8.40 8.28 1a5sA1 ALA 129 HA -0.25 0.09 0.28 -0.75 4.34 3.71 1a5sA1 ALA 129 HB3 -0.53 -0.03 0.05 -0.04 1.41 0.86 1a5sA1 ASP 130 H -0.17 -0.07 -0.12 -0.55 8.40 7.49 1a5sA1 ASP 130 HA -0.04 0.29 0.77 -0.75 4.63 4.90 1a5sA1 ASP 130 HB2 0.01 0.08 0.22 -0.04 2.71 2.98 1a5sA1 ASP 130 HB3 0.11 0.01 0.05 -0.04 2.70 2.82 1a5sA1 VAL 131 H -0.16 0.55 -0.46 -0.55 8.24 7.62 1a5sA1 VAL 131 HA -0.14 0.18 0.86 -0.75 4.13 4.28 1a5sA1 VAL 131 HB -0.35 0.06 0.10 -0.04 2.12 1.89 1a5sA1 VAL 131 HG13 -0.41 0.02 -0.21 -0.04 0.97 0.32 1a5sA1 VAL 131 HG23 -0.65 -0.06 -0.19 -0.04 0.95 0.01 1a5sA1 PRO 132 HA 0.02 0.17 0.55 -0.51 4.44 4.68 1a5sA1 PRO 132 HB2 -0.01 -0.09 0.07 -0.04 2.28 2.21 1a5sA1 PRO 132 HB3 -0.01 0.10 0.08 -0.04 2.02 2.16 1a5sA1 PRO 132 HG2 -0.01 -0.12 -0.03 -0.04 2.03 1.83 1a5sA1 PRO 132 HG3 -0.01 0.10 0.02 -0.04 2.03 2.10 1a5sA1 PRO 132 HD2 -0.04 0.10 0.17 -0.04 3.68 3.87 1a5sA1 PRO 132 HD3 -0.03 0.23 -0.06 -0.04 3.65 3.74 1a5sA1 VAL 133 H -0.02 0.19 0.17 -0.55 8.24 8.04 1a5sA1 VAL 133 HA -0.14 0.13 0.31 -0.75 4.13 3.68 1a5sA1 VAL 133 HB -0.15 0.08 0.03 -0.04 2.12 2.05 1a5sA1 VAL 133 HG13 -0.23 0.02 0.10 -0.04 0.97 0.82 1a5sA1 VAL 133 HG23 -0.05 -0.00 -0.04 -0.04 0.95 0.81 1a5sA1 GLU 134 H -0.01 0.05 -0.27 -0.55 8.60 7.82 1a5sA1 GLU 134 HA 0.00 0.13 0.42 -0.75 4.29 4.09 1a5sA1 GLU 134 HB2 0.00 0.05 0.01 -0.04 2.09 2.11 1a5sA1 GLU 134 HB3 -0.00 0.02 0.08 -0.04 1.99 2.05 1a5sA1 GLU 134 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.22 1a5sA1 GLU 134 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.33 1a5sA1 GLU 135 H 0.01 0.50 -0.40 -0.55 8.60 8.17 1a5sA1 GLU 135 HA 0.05 0.19 0.89 -0.75 4.29 4.67 1a5sA1 GLU 135 HB2 0.00 0.05 0.05 -0.04 2.09 2.15 1a5sA1 GLU 135 HB3 0.06 -0.03 0.18 -0.04 1.99 2.16 1a5sA1 GLU 135 HG2 0.01 -0.09 -0.27 -0.04 2.34 1.94 1a5sA1 GLU 135 HG3 0.00 0.00 -0.00 -0.04 2.34 2.30 1a5sA1 SER 136 H 0.04 0.40 -0.21 -0.55 8.46 8.15 1a5sA1 SER 136 HA 0.26 0.12 0.63 -0.75 4.49 4.75 1a5sA1 SER 136 HB2 0.40 -0.05 0.03 -0.04 3.95 4.29 1a5sA1 SER 136 HB3 0.28 0.09 -0.13 -0.04 3.93 4.12 1a5sA1 ALA 137 H 0.03 0.17 -0.17 -0.55 8.40 7.87 1a5sA1 ALA 137 HA -0.08 0.07 0.32 -0.75 4.34 3.90 1a5sA1 ALA 137 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 1a5sA1 PRO 138 HA -0.06 0.05 0.43 -0.51 4.44 4.36 1a5sA1 PRO 138 HB2 -0.29 -0.00 -0.05 -0.04 2.28 1.90 1a5sA1 PRO 138 HB3 -0.07 0.03 0.09 -0.04 2.02 2.02 1a5sA1 PRO 138 HG2 0.06 0.09 -0.03 -0.04 2.03 2.11 1a5sA1 PRO 138 HG3 0.03 0.05 0.02 -0.04 2.03 2.08 1a5sA1 PRO 138 HD2 0.11 0.09 -0.20 -0.04 3.68 3.64 1a5sA1 PRO 138 HD3 0.02 0.12 0.06 -0.04 3.65 3.82 1a5sA1 PHE 139 H 0.28 0.33 -0.37 -0.55 8.34 8.03 1a5sA1 PHE 139 HA 0.05 0.04 0.55 -0.75 4.62 4.51 1a5sA1 PHE 139 HB2 0.06 0.14 0.12 -0.04 3.15 3.43 1a5sA1 PHE 139 HB3 0.11 -0.01 -0.02 -0.04 3.06 3.09 1a5sA1 PHE 139 HD2 0.13 0.06 -0.01 -0.04 7.28 7.42 1a5sA1 PHE 139 HE2 0.06 0.02 -0.05 -0.04 7.38 7.37 1a5sA1 PHE 139 HZ 0.07 -0.04 -0.05 -0.04 7.32 7.26 1a5sA1 ARG 140 H 0.12 0.58 0.06 -0.55 8.46 8.66 1a5sA1 ARG 140 HA -0.05 0.11 0.57 -0.75 4.34 4.21 1a5sA1 ARG 140 HB2 0.04 0.06 -0.00 -0.04 1.90 1.96 1a5sA1 ARG 140 HB3 0.17 0.06 0.07 -0.04 1.80 2.06 1a5sA1 ARG 140 HG2 0.16 0.08 -0.08 -0.04 1.67 1.80 1a5sA1 ARG 140 HG3 -0.03 0.06 0.05 -0.04 1.67 1.71 1a5sA1 ARG 140 HD2 0.06 0.14 -0.02 -0.04 3.22 3.36 1a5sA1 ARG 140 HD3 -0.11 -0.09 -0.11 -0.04 3.22 2.87 1a5sA1 GLN 141 H -0.04 0.51 -0.06 -0.55 8.47 8.34 1a5sA1 GLN 141 HA -0.04 0.08 0.42 -0.75 4.36 4.07 1a5sA1 GLN 141 HB2 -0.05 0.00 0.08 -0.04 2.15 2.15 1a5sA1 GLN 141 HB3 -0.04 -0.03 0.00 -0.04 2.02 1.92 1a5sA1 GLN 141 HG2 -0.04 -0.00 0.02 -0.04 2.40 2.34 1a5sA1 GLN 141 HG3 -0.05 0.08 0.10 -0.04 2.39 2.48 1a5sA1 GLN 141 HE21 -0.03 -0.05 -0.07 -0.04 6.97 6.78 1a5sA1 GLN 141 HE22 -0.05 0.03 -0.02 -0.04 7.69 7.61 1a5sA1 ALA 142 H -0.14 0.33 -0.32 -0.55 8.40 7.73 1a5sA1 ALA 142 HA 0.03 0.02 0.41 -0.75 4.34 4.04 1a5sA1 ALA 142 HB3 -0.12 0.01 0.01 -0.04 1.41 1.27 1a5sA1 ALA 143 H -0.47 0.32 -0.35 -0.55 8.40 7.35 1a5sA1 ALA 143 HA -0.30 -0.03 0.33 -0.75 4.34 3.58 1a5sA1 ALA 143 HB3 -0.25 0.09 0.05 -0.04 1.41 1.26 1a5sA1 LEU 144 H -0.08 0.71 0.01 -0.55 8.37 8.47 1a5sA1 LEU 144 HA 0.00 0.08 0.45 -0.75 4.35 4.13 1a5sA1 LEU 144 HB2 -0.03 0.05 0.21 -0.04 1.64 1.83 1a5sA1 LEU 144 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.53 1a5sA1 LEU 144 HG 0.02 -0.03 0.04 -0.04 1.64 1.63 1a5sA1 LEU 144 HD13 0.02 0.06 0.05 -0.04 0.93 1.02 1a5sA1 LEU 144 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 1a5sA1 ARG 145 H -0.03 0.56 -0.17 -0.55 8.46 8.27 1a5sA1 ARG 145 HA -0.09 -0.01 0.37 -0.75 4.34 3.85 1a5sA1 ARG 145 HB2 -0.00 0.13 0.20 -0.04 1.90 2.19 1a5sA1 ARG 145 HB3 -0.26 -0.06 -0.01 -0.04 1.80 1.42 1a5sA1 ARG 145 HG2 -0.09 -0.04 0.07 -0.04 1.67 1.58 1a5sA1 ARG 145 HG3 -0.05 0.01 0.06 -0.04 1.67 1.66 1a5sA1 ARG 145 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1a5sA1 ARG 145 HD3 -0.04 -0.05 -0.00 -0.04 3.22 3.09 1a5sA1 HIS 146 H 0.09 0.32 -0.63 -0.55 8.41 7.64 1a5sA1 HIS 146 HA 0.01 0.15 0.92 -0.75 4.63 4.95 1a5sA1 HIS 146 HB2 0.07 0.03 -0.02 -0.04 3.26 3.30 1a5sA1 HIS 146 HB3 0.04 0.00 0.08 -0.04 3.20 3.28 1a5sA1 HIS 146 HD2 -0.00 0.50 0.01 -0.04 6.97 7.44 1a5sA1 HIS 146 HE1 -0.00 -0.07 -0.06 -0.04 7.75 7.57 1a5sA1 ASN 147 H 0.02 0.48 -0.20 -0.55 8.53 8.28 1a5sA1 ASN 147 HA 0.04 0.00 0.34 -0.75 4.76 4.38 1a5sA1 ASN 147 HB2 0.05 0.19 0.04 -0.04 2.88 3.12 1a5sA1 ASN 147 HB3 0.04 -0.07 0.20 -0.04 2.79 2.92 1a5sA1 ASN 147 HD21 -0.02 -0.05 -0.09 -0.04 7.03 6.83 1a5sA1 ASN 147 HD22 0.01 0.07 -0.27 -0.04 7.74 7.51 1a5sA1 ILE 148 H 0.08 0.87 -0.04 -0.55 8.25 8.61 1a5sA1 ILE 148 HA 0.12 0.30 0.88 -0.75 4.18 4.72 1a5sA1 ILE 148 HB 0.19 -0.16 -0.00 -0.04 1.89 1.88 1a5sA1 ILE 148 HG12 0.18 0.16 -0.34 -0.04 1.49 1.45 1a5sA1 ILE 148 HG13 0.28 -0.16 -0.08 -0.04 1.21 1.21 1a5sA1 ILE 148 HG23 0.24 -0.02 -0.36 -0.04 0.93 0.76 1a5sA1 ILE 148 HD13 0.10 -0.01 -0.24 -0.04 0.88 0.70 1a5sA1 ALA 149 H 0.13 0.75 0.33 -0.55 8.40 9.05 1a5sA1 ALA 149 HA 0.04 0.16 0.52 -0.75 4.34 4.30 1a5sA1 ALA 149 HB3 0.06 0.01 -0.08 -0.04 1.41 1.36 1a5sA1 PRO 150 HA -0.14 0.09 0.67 -0.51 4.44 4.55 1a5sA1 PRO 150 HB2 -0.31 -0.04 0.03 -0.04 2.28 1.92 1a5sA1 PRO 150 HB3 -0.10 -0.05 0.10 -0.04 2.02 1.94 1a5sA1 PRO 150 HG2 0.07 0.25 0.21 -0.04 2.03 2.52 1a5sA1 PRO 150 HG3 0.02 0.01 0.16 -0.04 2.03 2.18 1a5sA1 PRO 150 HD2 0.01 0.05 0.17 -0.04 3.68 3.87 1a5sA1 PRO 150 HD3 0.00 0.41 0.31 -0.04 3.65 4.33 1a5sA1 ILE 151 H -0.26 0.47 0.26 -0.55 8.25 8.17 1a5sA1 ILE 151 HA -0.36 0.21 0.73 -0.75 4.18 4.01 1a5sA1 ILE 151 HB -0.26 -0.15 -0.06 -0.04 1.89 1.38 1a5sA1 ILE 151 HG12 -0.20 0.03 -0.10 -0.04 1.49 1.17 1a5sA1 ILE 151 HG13 -0.34 -0.10 -0.17 -0.04 1.21 0.56 1a5sA1 ILE 151 HG23 -0.43 0.03 -0.17 -0.04 0.93 0.32 1a5sA1 ILE 151 HD13 -0.67 0.04 -0.09 -0.04 0.88 0.12 1a5sA1 PHE 152 H -0.08 0.28 0.29 -0.55 8.34 8.28 1a5sA1 PHE 152 HA -0.06 0.16 0.98 -0.75 4.62 4.95 1a5sA1 PHE 152 HB2 -0.01 0.08 0.11 -0.04 3.15 3.30 1a5sA1 PHE 152 HB3 0.00 -0.03 0.02 -0.04 3.06 3.02 1a5sA1 PHE 152 HD2 0.02 0.01 -0.05 -0.04 7.28 7.22 1a5sA1 PHE 152 HE2 0.04 0.08 -0.22 -0.04 7.38 7.23 1a5sA1 PHE 152 HZ -0.02 -0.06 -0.10 -0.04 7.32 7.10 1a5sA1 ILE 153 H 0.15 0.13 0.16 -0.55 8.25 8.14 1a5sA1 ILE 153 HA 0.16 0.29 0.91 -0.75 4.18 4.79 1a5sA1 ILE 153 HB -0.00 -0.05 0.09 -0.04 1.89 1.89 1a5sA1 ILE 153 HG12 -0.18 0.02 -0.22 -0.04 1.49 1.07 1a5sA1 ILE 153 HG13 -0.12 0.03 -0.06 -0.04 1.21 1.02 1a5sA1 ILE 153 HG23 0.05 -0.00 -0.21 -0.04 0.93 0.72 1a5sA1 ILE 153 HD13 -0.37 -0.01 -0.10 -0.04 0.88 0.36 1a5sA1 CYS 154 H 0.11 0.95 0.34 -0.55 8.50 9.35 1a5sA1 CYS 154 HA 0.03 0.11 0.85 -0.75 4.58 4.81 1a5sA1 CYS 154 HB2 0.04 0.00 -0.11 -0.04 2.97 2.86 1a5sA1 CYS 154 HB3 0.03 -0.01 0.08 -0.04 2.97 3.04 1a5sA1 PRO 155 HA 0.01 0.21 0.66 -0.51 4.44 4.81 1a5sA1 PRO 155 HB2 0.01 -0.09 0.00 -0.04 2.28 2.17 1a5sA1 PRO 155 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 1a5sA1 PRO 155 HG2 0.01 -0.04 -0.12 -0.04 2.03 1.84 1a5sA1 PRO 155 HG3 0.01 0.04 -0.01 -0.04 2.03 2.02 1a5sA1 PRO 155 HD2 0.01 0.03 0.15 -0.04 3.68 3.83 1a5sA1 PRO 155 HD3 0.01 0.34 0.09 -0.04 3.65 4.05 1a5sA1 PRO 156 HA 0.01 0.16 0.41 -0.51 4.44 4.52 1a5sA1 PRO 156 HB2 0.02 -0.05 -0.03 -0.04 2.28 2.18 1a5sA1 PRO 156 HB3 0.02 0.09 0.01 -0.04 2.02 2.10 1a5sA1 PRO 156 HG2 0.04 -0.14 -0.16 -0.04 2.03 1.74 1a5sA1 PRO 156 HG3 0.03 0.33 -0.21 -0.04 2.03 2.14 1a5sA1 PRO 156 HD2 0.03 -0.01 0.06 -0.04 3.68 3.71 1a5sA1 PRO 156 HD3 0.02 0.19 0.12 -0.04 3.65 3.94 1a5sA1 ASN 157 H 0.02 0.07 -0.22 -0.55 8.53 7.85 1a5sA1 ASN 157 HA 0.01 0.20 0.52 -0.75 4.76 4.73 1a5sA1 ASN 157 HB2 0.01 -0.01 0.16 -0.04 2.88 2.99 1a5sA1 ASN 157 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 1a5sA1 ASN 157 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.98 1a5sA1 ASN 157 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1a5sA1 ALA 158 H 0.01 0.40 -0.81 -0.55 8.40 7.44 1a5sA1 ALA 158 HA -0.01 -0.09 0.50 -0.75 4.34 3.99 1a5sA1 ALA 158 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1a5sA1 ASP 159 H -0.01 -0.00 0.21 -0.55 8.40 8.05 1a5sA1 ASP 159 HA -0.00 0.26 0.65 -0.75 4.63 4.78 1a5sA1 ASP 159 HB2 -0.01 -0.13 0.22 -0.04 2.71 2.75 1a5sA1 ASP 159 HB3 -0.01 0.15 0.13 -0.04 2.70 2.93 1a5sA1 ASP 160 H -0.01 0.19 0.16 -0.55 8.40 8.20 1a5sA1 ASP 160 HA 0.01 0.17 0.39 -0.75 4.63 4.45 1a5sA1 ASP 160 HB2 0.02 0.05 0.14 -0.04 2.71 2.88 1a5sA1 ASP 160 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.70 1a5sA1 ASP 161 H -0.04 0.05 -0.11 -0.55 8.40 7.75 1a5sA1 ASP 161 HA -0.11 0.15 0.39 -0.75 4.63 4.30 1a5sA1 ASP 161 HB2 -0.05 -0.08 0.08 -0.04 2.71 2.63 1a5sA1 ASP 161 HB3 -0.06 0.06 -0.02 -0.04 2.70 2.64 1a5sA1 LEU 162 H -0.06 0.04 -0.21 -0.55 8.37 7.60 1a5sA1 LEU 162 HA -0.09 0.04 0.41 -0.75 4.35 3.96 1a5sA1 LEU 162 HB2 -0.04 -0.11 0.15 -0.04 1.64 1.60 1a5sA1 LEU 162 HB3 -0.04 0.14 0.05 -0.04 1.64 1.75 1a5sA1 LEU 162 HG -0.03 -0.02 0.06 -0.04 1.64 1.61 1a5sA1 LEU 162 HD13 -0.02 0.04 0.01 -0.04 0.93 0.91 1a5sA1 LEU 162 HD23 -0.07 -0.03 0.10 -0.04 0.89 0.85 1a5sA1 LEU 163 H -0.07 0.40 -0.29 -0.55 8.37 7.86 1a5sA1 LEU 163 HA -0.05 0.01 0.26 -0.75 4.35 3.81 1a5sA1 LEU 163 HB2 -0.04 0.05 0.13 -0.04 1.64 1.74 1a5sA1 LEU 163 HB3 -0.02 0.05 -0.14 -0.04 1.64 1.49 1a5sA1 LEU 163 HG 0.09 -0.02 -0.11 -0.04 1.64 1.56 1a5sA1 LEU 163 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 1a5sA1 LEU 163 HD23 0.04 0.06 -0.19 -0.04 0.89 0.76 1a5sA1 ARG 164 H -0.28 0.41 -0.25 -0.55 8.46 7.79 1a5sA1 ARG 164 HA -0.53 0.13 0.46 -0.75 4.34 3.65 1a5sA1 ARG 164 HB2 -0.29 0.02 0.06 -0.04 1.90 1.66 1a5sA1 ARG 164 HB3 -0.38 0.01 0.06 -0.04 1.80 1.44 1a5sA1 ARG 164 HG2 -1.15 0.00 -0.01 -0.04 1.67 0.47 1a5sA1 ARG 164 HG3 -0.40 0.48 0.13 -0.04 1.67 1.84 1a5sA1 ARG 164 HD2 -0.17 -0.13 -0.14 -0.04 3.22 2.74 1a5sA1 ARG 164 HD3 -0.20 -0.01 -0.02 -0.04 3.22 2.94 1a5sA1 GLN 165 H -0.25 0.37 -0.19 -0.55 8.47 7.85 1a5sA1 GLN 165 HA -0.67 0.10 0.51 -0.75 4.36 3.55 1a5sA1 GLN 165 HB2 -0.21 0.08 0.24 -0.04 2.15 2.22 1a5sA1 GLN 165 HB3 -0.30 -0.07 -0.02 -0.04 2.02 1.59 1a5sA1 GLN 165 HG2 -0.28 0.01 0.01 -0.04 2.40 2.11 1a5sA1 GLN 165 HG3 -0.21 0.06 0.02 -0.04 2.39 2.22 1a5sA1 GLN 165 HE21 -0.05 -0.09 -0.10 -0.04 6.97 6.70 1a5sA1 GLN 165 HE22 -0.10 0.13 -0.23 -0.04 7.69 7.45 1a5sA1 VAL 166 H -0.20 0.62 0.04 -0.55 8.24 8.16 1a5sA1 VAL 166 HA -0.18 -0.01 0.42 -0.75 4.13 3.60 1a5sA1 VAL 166 HB 0.05 -0.07 -0.06 -0.04 2.12 2.01 1a5sA1 VAL 166 HG13 -0.08 0.13 -0.01 -0.04 0.97 0.97 1a5sA1 VAL 166 HG23 0.00 0.04 -0.25 -0.04 0.95 0.70 1a5sA1 ALA 167 H -0.14 0.31 -0.45 -0.55 8.40 7.58 1a5sA1 ALA 167 HA 0.02 -0.03 0.41 -0.75 4.34 3.98 1a5sA1 ALA 167 HB3 0.00 0.04 -0.05 -0.04 1.41 1.35 1a5sA1 SER 168 H -0.23 0.19 -0.34 -0.55 8.46 7.53 1a5sA1 SER 168 HA -0.03 0.19 0.62 -0.75 4.49 4.52 1a5sA1 SER 168 HB2 -0.12 -0.05 0.10 -0.04 3.95 3.84 1a5sA1 SER 168 HB3 -0.33 0.31 0.26 -0.04 3.93 4.13 1a5sA1 TYR 169 H -0.13 0.29 -0.09 -0.55 8.29 7.81 1a5sA1 TYR 169 HA 0.06 0.14 0.86 -0.75 4.56 4.86 1a5sA1 TYR 169 HB2 -0.34 -0.04 0.05 -0.04 3.06 2.69 1a5sA1 TYR 169 HB3 0.16 -0.09 -0.00 -0.04 2.98 3.00 1a5sA1 TYR 169 HD2 -0.27 0.04 -0.13 -0.04 7.15 6.74 1a5sA1 TYR 169 HE2 -0.10 -0.05 -0.05 -0.04 6.85 6.62 1a5sA1 GLY 170 H 0.22 0.26 -0.04 -0.55 8.43 8.33 1a5sA1 GLY 170 HA2 0.25 0.28 0.56 -0.51 4.01 4.59 1a5sA1 GLY 170 HA3 0.21 -0.04 0.38 -0.51 4.01 4.05 1a5sA1 ARG 171 H -0.03 0.38 0.21 -0.55 8.46 8.46 1a5sA1 ARG 171 HA 0.05 0.13 0.49 -0.75 4.34 4.25 1a5sA1 ARG 171 HB2 0.03 -0.10 -0.05 -0.04 1.90 1.73 1a5sA1 ARG 171 HB3 0.06 -0.04 0.08 -0.04 1.80 1.85 1a5sA1 ARG 171 HG2 0.08 0.02 -0.90 -0.04 1.67 0.83 1a5sA1 ARG 171 HG3 0.06 -0.04 -0.09 -0.04 1.67 1.56 1a5sA1 ARG 171 HD2 0.07 -0.12 0.04 -0.04 3.22 3.16 1a5sA1 ARG 171 HD3 0.08 0.42 -0.03 -0.04 3.22 3.65 1a5sA1 GLY 172 H 0.08 0.20 0.02 -0.55 8.43 8.19 1a5sA1 GLY 172 HA2 0.11 -0.05 0.34 -0.51 4.01 3.90 1a5sA1 GLY 172 HA3 -0.26 0.08 0.55 -0.51 4.01 3.87 1a5sA1 TYR 173 H -0.32 0.56 -0.05 -0.55 8.29 7.93 1a5sA1 TYR 173 HA 0.03 0.15 0.16 -0.75 4.56 4.14 1a5sA1 TYR 173 HB2 0.09 0.22 -0.07 -0.04 3.06 3.27 1a5sA1 TYR 173 HB3 0.18 0.04 -0.35 -0.04 2.98 2.82 1a5sA1 TYR 173 HD2 -0.43 0.06 -0.50 -0.04 7.15 6.24 1a5sA1 TYR 173 HE2 0.06 -0.06 -0.25 -0.04 6.85 6.55 1a5sA1 THR 174 H 0.16 0.65 -0.06 -0.55 8.28 8.48 1a5sA1 THR 174 HA 0.01 0.13 0.94 -0.75 4.39 4.71 1a5sA1 THR 174 HB 0.07 -0.03 -0.07 -0.04 4.32 4.25 1a5sA1 THR 174 HG23 0.04 0.17 -0.26 -0.04 1.22 1.13 1a5sA1 TYR 175 H 0.15 0.58 0.21 -0.55 8.29 8.68 1a5sA1 TYR 175 HA 0.19 0.18 0.68 -0.75 4.56 4.85 1a5sA1 TYR 175 HB2 0.07 0.00 -0.10 -0.04 3.06 3.00 1a5sA1 TYR 175 HB3 -0.01 -0.06 0.03 -0.04 2.98 2.90 1a5sA1 TYR 175 HD2 0.06 -0.03 -0.29 -0.04 7.15 6.85 1a5sA1 TYR 175 HE2 -0.22 -0.03 -0.21 -0.04 6.85 6.35 1a5sA1 LEU 176 H -0.23 0.86 0.37 -0.55 8.37 8.82 1a5sA1 LEU 176 HA -0.02 0.17 0.84 -0.75 4.35 4.58 1a5sA1 LEU 176 HB2 -0.08 0.04 -0.04 -0.04 1.64 1.53 1a5sA1 LEU 176 HB3 -0.09 -0.07 0.01 -0.04 1.64 1.44 1a5sA1 LEU 176 HG -0.01 -0.01 -0.11 -0.04 1.64 1.47 1a5sA1 LEU 176 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.74 1a5sA1 LEU 176 HD23 -0.01 0.05 -0.07 -0.04 0.89 0.81 1a5sA1 LEU 177 H 0.00 0.65 0.25 -0.55 8.37 8.73 1a5sA1 LEU 177 HA -0.10 0.01 0.57 -0.75 4.35 4.08 1a5sA1 LEU 177 HB2 0.00 -0.01 -0.03 -0.04 1.64 1.57 1a5sA1 LEU 177 HB3 -0.00 -0.06 0.16 -0.04 1.64 1.69 1a5sA1 LEU 177 HG -0.05 0.46 0.10 -0.04 1.64 2.11 1a5sA1 LEU 177 HD13 -0.68 -0.01 -0.05 -0.04 0.93 0.14 1a5sA1 LEU 177 HD23 -0.07 -0.05 -0.04 -0.04 0.89 0.69 1a5sA1 SER 178 H 0.01 0.67 0.49 -0.55 8.46 9.08 1a5sA1 SER 178 HA 0.02 0.03 0.51 -0.75 4.49 4.29 1a5sA1 SER 178 HB2 0.06 -0.08 0.13 -0.04 3.95 4.01 1a5sA1 SER 178 HB3 0.07 0.03 0.14 -0.04 3.93 4.12 1a5sA1 ARG 179 H 0.14 0.16 -0.13 -0.55 8.46 8.08 1a5sA1 ARG 179 HA 0.07 0.08 0.43 -0.75 4.34 4.16 1a5sA1 ARG 179 HB2 0.09 -0.17 0.14 -0.04 1.90 1.92 1a5sA1 ARG 179 HB3 0.07 0.15 0.03 -0.04 1.80 2.01 1a5sA1 ARG 179 HG2 0.12 0.06 -0.25 -0.04 1.67 1.56 1a5sA1 ARG 179 HG3 0.25 -0.07 -0.13 -0.04 1.67 1.67 1a5sA1 ARG 179 HD2 0.09 0.26 -0.09 -0.04 3.22 3.45 1a5sA1 ARG 179 HD3 0.06 -0.01 -0.06 -0.04 3.22 3.16 1a5sA1 SER 180 H 0.08 0.08 0.09 -0.55 8.46 8.17 1a5sA1 SER 180 HA 0.12 0.15 0.62 -0.75 4.49 4.63 1a5sA1 SER 180 HB2 0.06 -0.06 0.19 -0.04 3.95 4.10 1a5sA1 SER 180 HB3 0.05 0.00 0.10 -0.04 3.93 4.04 1a5sA1 GLY 181 H 0.09 0.07 0.13 -0.55 8.43 8.18 1a5sA1 GLY 181 HA2 0.05 0.00 0.30 -0.51 4.01 3.85 1a5sA1 GLY 181 HA3 0.04 0.10 0.52 -0.51 4.01 4.17 1a5sA1 VAL 182 H -0.06 0.11 0.08 -0.55 8.24 7.82 1a5sA1 VAL 182 HA 0.10 0.29 0.86 -0.75 4.13 4.63 1a5sA1 VAL 182 HB -0.02 -0.01 -0.37 -0.04 2.12 1.67 1a5sA1 VAL 182 HG13 0.05 0.01 -0.29 -0.04 0.97 0.70 1a5sA1 VAL 182 HG23 -0.07 0.02 -0.30 -0.04 0.95 0.56 1a5sA1 THR 183 H -0.25 0.45 0.27 -0.55 8.28 8.20 1a5sA1 THR 183 HA -1.20 0.05 0.46 -0.75 4.39 2.95 1a5sA1 THR 183 HB -0.21 -0.12 0.08 -0.04 4.32 4.04 1a5sA1 THR 183 HG23 0.14 0.13 0.07 -0.04 1.22 1.52 1a5sA1 GLY 184 H -0.34 0.13 0.15 -0.55 8.43 7.83 1a5sA1 GLY 184 HA2 -0.11 -0.07 0.51 -0.51 4.01 3.84 1a5sA1 GLY 184 HA3 -0.13 0.22 0.32 -0.51 4.01 3.91 1a5sA1 ALA 185 H -0.05 0.15 0.11 -0.55 8.40 8.07 1a5sA1 ALA 185 HA -0.00 0.01 0.39 -0.75 4.34 3.99 1a5sA1 ALA 185 HB3 -0.01 0.00 -0.04 -0.04 1.41 1.32 1a5sA1 GLU 186 H -0.04 -0.05 -0.54 -0.55 8.60 7.42 1a5sA1 GLU 186 HA -0.01 0.18 0.50 -0.75 4.29 4.21 1a5sA1 GLU 186 HB2 -0.02 0.08 0.18 -0.04 2.09 2.29 1a5sA1 GLU 186 HB3 -0.01 0.06 0.07 -0.04 1.99 2.06 1a5sA1 GLU 186 HG2 -0.04 -0.06 -0.04 -0.04 2.34 2.16 1a5sA1 GLU 186 HG3 -0.02 0.08 0.02 -0.04 2.34 2.37 1a5sA1 ASN 187 H -0.00 0.22 -0.75 -0.55 8.53 7.45 1a5sA1 ASN 187 HA 0.00 0.15 0.36 -0.75 4.76 4.52 1a5sA1 ASN 187 HB2 -0.04 0.07 -0.11 -0.04 2.88 2.76 1a5sA1 ASN 187 HB3 0.00 0.04 -0.01 -0.04 2.79 2.78 1a5sA1 ASN 187 HD21 -0.04 -0.03 -0.15 -0.04 7.03 6.77 1a5sA1 ASN 187 HD22 -0.06 -0.17 -0.40 -0.04 7.74 7.07 1a5sA1 LEU 196 HA 0.01 -0.05 0.20 -0.75 4.35 3.76 1a5sA1 LEU 196 HB2 -0.00 -0.01 0.03 -0.04 1.64 1.63 1a5sA1 LEU 196 HB3 0.01 0.00 -0.12 -0.04 1.64 1.49 1a5sA1 LEU 196 HG 0.01 -0.01 0.05 -0.04 1.64 1.64 1a5sA1 LEU 196 HD13 0.01 0.04 -0.03 -0.04 0.93 0.90 1a5sA1 LEU 196 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 1a5sA1 ILE 197 H -0.01 0.26 0.07 -0.55 8.25 8.02 1a5sA1 ILE 197 HA -0.02 0.02 0.29 -0.75 4.18 3.72 1a5sA1 ILE 197 HB -0.02 0.03 0.05 -0.04 1.89 1.91 1a5sA1 ILE 197 HG12 -0.03 0.01 -0.18 -0.04 1.49 1.26 1a5sA1 ILE 197 HG13 -0.02 -0.09 -0.01 -0.04 1.21 1.05 1a5sA1 ILE 197 HG23 -0.03 0.01 -0.20 -0.04 0.93 0.66 1a5sA1 ILE 197 HD13 -0.02 0.02 -0.11 -0.04 0.88 0.73 1a5sA1 GLU 198 H -0.03 0.12 -0.50 -0.55 8.60 7.65 1a5sA1 GLU 198 HA -0.05 0.13 0.40 -0.75 4.29 4.01 1a5sA1 GLU 198 HB2 -0.04 -0.08 0.06 -0.04 2.09 1.98 1a5sA1 GLU 198 HB3 -0.05 0.02 0.02 -0.04 1.99 1.95 1a5sA1 GLU 198 HG2 -0.03 0.02 0.03 -0.04 2.34 2.32 1a5sA1 GLU 198 HG3 -0.03 0.04 0.02 -0.04 2.34 2.34 1a5sA1 LYS 199 H -0.03 0.12 -0.05 -0.55 8.42 7.91 1a5sA1 LYS 199 HA -0.21 0.03 0.36 -0.75 4.32 3.74 1a5sA1 LYS 199 HB2 0.03 0.04 0.12 -0.04 1.87 2.02 1a5sA1 LYS 199 HB3 0.19 0.01 -0.10 -0.04 1.79 1.84 1a5sA1 LYS 199 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.39 1a5sA1 LYS 199 HG3 0.07 -0.02 0.00 -0.04 1.46 1.47 1a5sA1 LYS 199 HD2 0.21 0.00 -0.02 -0.04 1.69 1.84 1a5sA1 LYS 199 HD3 -0.37 0.02 0.03 -0.04 1.68 1.32 1a5sA1 LYS 199 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1a5sA1 LYS 199 HE3 0.11 -0.03 -0.01 -0.04 2.99 3.01 1a5sA1 LEU 200 H 0.01 0.78 -0.25 -0.55 8.37 8.36 1a5sA1 LEU 200 HA 0.11 0.01 0.30 -0.75 4.35 4.01 1a5sA1 LEU 200 HB2 -0.00 0.12 0.03 -0.04 1.64 1.75 1a5sA1 LEU 200 HB3 0.01 0.04 -0.12 -0.04 1.64 1.53 1a5sA1 LEU 200 HG 0.03 0.00 -0.15 -0.04 1.64 1.49 1a5sA1 LEU 200 HD13 0.01 -0.02 -0.21 -0.04 0.93 0.67 1a5sA1 LEU 200 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 1a5sA1 LYS 201 H -0.06 0.52 -0.18 -0.55 8.42 8.15 1a5sA1 LYS 201 HA -0.07 0.05 0.40 -0.75 4.32 3.95 1a5sA1 LYS 201 HB2 -0.09 0.12 0.22 -0.04 1.87 2.09 1a5sA1 LYS 201 HB3 -0.08 -0.06 0.04 -0.04 1.79 1.64 1a5sA1 LYS 201 HG2 -0.05 -0.07 0.06 -0.04 1.46 1.36 1a5sA1 LYS 201 HG3 -0.05 0.38 0.18 -0.04 1.46 1.93 1a5sA1 LYS 201 HD2 -0.05 -0.06 0.03 -0.04 1.69 1.56 1a5sA1 LYS 201 HD3 -0.05 -0.04 0.04 -0.04 1.68 1.59 1a5sA1 LYS 201 HE2 -0.05 0.05 0.08 -0.04 2.99 3.03 1a5sA1 LYS 201 HE3 -0.04 -0.07 0.03 -0.04 2.99 2.87 1a5sA1 GLU 202 H -0.19 0.48 -0.12 -0.55 8.60 8.22 1a5sA1 GLU 202 HA -0.28 -0.00 0.38 -0.75 4.29 3.63 1a5sA1 GLU 202 HB2 -0.27 -0.07 0.08 -0.04 2.09 1.78 1a5sA1 GLU 202 HB3 -0.39 0.01 0.17 -0.04 1.99 1.75 1a5sA1 GLU 202 HG2 -1.39 0.05 -0.19 -0.04 2.34 0.77 1a5sA1 GLU 202 HG3 -0.49 -0.01 -0.18 -0.04 2.34 1.62 1a5sA1 TYR 203 H -0.17 0.46 -0.38 -0.55 8.29 7.65 1a5sA1 TYR 203 HA -0.10 0.07 0.64 -0.75 4.56 4.41 1a5sA1 TYR 203 HB2 -0.05 0.07 0.03 -0.04 3.06 3.07 1a5sA1 TYR 203 HB3 -0.03 -0.05 0.06 -0.04 2.98 2.92 1a5sA1 TYR 203 HD2 -0.04 0.04 -0.17 -0.04 7.15 6.94 1a5sA1 TYR 203 HE2 -0.03 -0.08 -0.07 -0.04 6.85 6.63 1a5sA1 HIS 204 H -0.20 0.40 -0.33 -0.55 8.41 7.73 1a5sA1 HIS 204 HA 0.02 0.04 0.28 -0.75 4.63 4.21 1a5sA1 HIS 204 HB2 0.04 0.25 0.25 -0.04 3.26 3.76 1a5sA1 HIS 204 HB3 0.03 -0.08 0.17 -0.04 3.20 3.27 1a5sA1 HIS 204 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.90 1a5sA1 HIS 204 HE1 0.01 -0.09 -0.02 -0.04 7.75 7.61 1a5sA1 ALA 205 H 0.05 0.41 -0.04 -0.55 8.40 8.28 1a5sA1 ALA 205 HA 0.06 0.24 0.51 -0.75 4.34 4.40 1a5sA1 ALA 205 HB3 0.04 -0.06 -0.07 -0.04 1.41 1.29 1a5sA1 ALA 206 H 0.05 0.12 -0.08 -0.55 8.40 7.94 1a5sA1 ALA 206 HA 0.05 0.11 0.20 -0.75 4.34 3.94 1a5sA1 ALA 206 HB3 0.07 0.02 -0.51 -0.04 1.41 0.94 1a5sA1 PRO 207 HA -0.21 0.03 0.40 -0.51 4.44 4.15 1a5sA1 PRO 207 HB2 -1.30 -0.02 0.02 -0.04 2.28 0.94 1a5sA1 PRO 207 HB3 -1.01 0.04 0.11 -0.04 2.02 1.12 1a5sA1 PRO 207 HG2 -0.60 0.04 0.07 -0.04 2.03 1.50 1a5sA1 PRO 207 HG3 -0.37 0.06 0.09 -0.04 2.03 1.77 1a5sA1 PRO 207 HD2 0.09 0.18 0.10 -0.04 3.68 4.01 1a5sA1 PRO 207 HD3 -0.02 0.15 0.12 -0.04 3.65 3.86 1a5sA1 ALA 208 H -0.10 0.13 0.22 -0.55 8.40 8.10 1a5sA1 ALA 208 HA 0.06 0.19 0.82 -0.75 4.34 4.65 1a5sA1 ALA 208 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 1a5sA1 LEU 209 H 0.06 0.72 0.34 -0.55 8.37 8.94 1a5sA1 LEU 209 HA -0.05 0.20 0.65 -0.75 4.35 4.40 1a5sA1 LEU 209 HB2 -0.16 0.04 -0.14 -0.04 1.64 1.34 1a5sA1 LEU 209 HB3 -0.20 -0.10 -0.23 -0.04 1.64 1.07 1a5sA1 LEU 209 HG -0.10 -0.05 -0.41 -0.04 1.64 1.03 1a5sA1 LEU 209 HD13 0.14 0.06 -0.36 -0.04 0.93 0.72 1a5sA1 LEU 209 HD23 -0.63 -0.01 -0.31 -0.04 0.89 -0.10 1a5sA1 GLN 210 H -0.07 0.56 0.29 -0.55 8.47 8.71 1a5sA1 GLN 210 HA -0.21 0.27 0.95 -0.75 4.36 4.62 1a5sA1 GLN 210 HB2 -0.06 0.03 0.09 -0.04 2.15 2.17 1a5sA1 GLN 210 HB3 -0.04 0.10 0.22 -0.04 2.02 2.27 1a5sA1 GLN 210 HG2 0.00 -0.08 -0.10 -0.04 2.40 2.19 1a5sA1 GLN 210 HG3 -0.04 0.04 -0.36 -0.04 2.39 1.99 1a5sA1 GLN 210 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.91 1a5sA1 GLN 210 HE22 -0.03 0.00 -0.00 -0.04 7.69 7.62 1a5sA1 GLY 211 H -0.30 0.71 0.42 -0.55 8.43 8.72 1a5sA1 GLY 211 HA2 0.02 0.25 0.91 -0.51 4.01 4.67 1a5sA1 GLY 211 HA3 -0.16 -0.02 0.26 -0.51 4.01 3.57 1a5sA1 PHE 212 H 0.29 0.07 0.12 -0.55 8.34 8.27 1a5sA1 PHE 212 HA 0.05 -0.20 0.41 -0.75 4.62 4.14 1a5sA1 PHE 212 HB2 0.07 0.50 0.74 -0.04 3.15 4.43 1a5sA1 PHE 212 HB3 0.05 0.08 0.11 -0.04 3.06 3.26 1a5sA1 PHE 212 HD2 0.08 0.02 -0.15 -0.04 7.28 7.19 1a5sA1 PHE 212 HE2 -0.00 0.10 -0.21 -0.04 7.38 7.23 1a5sA1 PHE 212 HZ -0.01 0.09 -0.02 -0.04 7.32 7.34 1a5sA1 GLY 213 H 0.04 -0.10 0.08 -0.55 8.43 7.90 1a5sA1 GLY 213 HA2 0.02 -0.01 0.36 -0.51 4.01 3.87 1a5sA1 GLY 213 HA3 0.06 0.25 0.51 -0.51 4.01 4.32 1a5sA1 ILE 214 H 0.12 -0.01 -0.30 -0.55 8.25 7.51 1a5sA1 ILE 214 HA 0.09 0.11 0.56 -0.75 4.18 4.18 1a5sA1 ILE 214 HB 0.16 0.01 0.09 -0.04 1.89 2.11 1a5sA1 ILE 214 HG12 0.10 -0.13 -0.25 -0.04 1.49 1.17 1a5sA1 ILE 214 HG13 0.08 0.21 -0.09 -0.04 1.21 1.36 1a5sA1 ILE 214 HG23 0.13 0.01 -0.26 -0.04 0.93 0.77 1a5sA1 ILE 214 HD13 0.05 0.03 -0.16 -0.04 0.88 0.76 1a5sA1 SER 215 H 0.11 0.00 0.30 -0.55 8.46 8.32 1a5sA1 SER 215 HA 0.34 0.12 0.67 -0.75 4.49 4.87 1a5sA1 SER 215 HB2 0.12 0.05 0.05 -0.04 3.95 4.13 1a5sA1 SER 215 HB3 0.09 -0.16 -0.03 -0.04 3.93 3.79 1a5sA1 SER 216 H 0.08 -0.07 0.23 -0.55 8.46 8.15 1a5sA1 SER 216 HA 0.06 0.33 0.91 -0.75 4.49 5.03 1a5sA1 SER 216 HB2 0.02 0.11 0.13 -0.04 3.95 4.17 1a5sA1 SER 216 HB3 0.04 0.06 0.14 -0.04 3.93 4.13 1a5sA1 PRO 217 HA -0.18 0.12 0.36 -0.51 4.44 4.23 1a5sA1 PRO 217 HB2 -0.10 0.03 -0.02 -0.04 2.28 2.15 1a5sA1 PRO 217 HB3 -0.21 0.24 -0.10 -0.04 2.02 1.92 1a5sA1 PRO 217 HG2 -0.13 0.06 0.05 -0.04 2.03 1.97 1a5sA1 PRO 217 HG3 -0.33 0.08 -0.02 -0.04 2.03 1.73 1a5sA1 PRO 217 HD2 -0.03 0.07 0.23 -0.04 3.68 3.90 1a5sA1 PRO 217 HD3 -0.02 0.30 0.31 -0.04 3.65 4.19 1a5sA1 GLU 218 H -0.03 0.00 -0.52 -0.55 8.60 7.50 1a5sA1 GLU 218 HA -0.03 0.20 0.52 -0.75 4.29 4.22 1a5sA1 GLU 218 HB2 -0.02 0.05 0.05 -0.04 2.09 2.14 1a5sA1 GLU 218 HB3 -0.01 -0.08 0.03 -0.04 1.99 1.90 1a5sA1 GLU 218 HG2 -0.00 -0.01 -0.06 -0.04 2.34 2.23 1a5sA1 GLU 218 HG3 -0.00 -0.01 -0.17 -0.04 2.34 2.11 1a5sA1 GLN 219 H -0.00 0.35 -0.14 -0.55 8.47 8.13 1a5sA1 GLN 219 HA 0.01 0.07 0.43 -0.75 4.36 4.12 1a5sA1 GLN 219 HB2 0.03 0.08 0.27 -0.04 2.15 2.49 1a5sA1 GLN 219 HB3 0.04 0.02 -0.06 -0.04 2.02 1.98 1a5sA1 GLN 219 HG2 0.03 0.08 0.05 -0.04 2.40 2.52 1a5sA1 GLN 219 HG3 0.03 0.01 0.06 -0.04 2.39 2.45 1a5sA1 GLN 219 HE21 0.05 0.33 0.07 -0.04 6.97 7.38 1a5sA1 GLN 219 HE22 0.05 0.07 -0.04 -0.04 7.69 7.73 1a5sA1 VAL 220 H -0.02 0.25 -0.39 -0.55 8.24 7.54 1a5sA1 VAL 220 HA 0.03 -0.01 0.33 -0.75 4.13 3.73 1a5sA1 VAL 220 HB -0.06 0.25 -0.03 -0.04 2.12 2.25 1a5sA1 VAL 220 HG13 0.02 0.05 -0.24 -0.04 0.97 0.76 1a5sA1 VAL 220 HG23 -0.04 -0.03 -0.12 -0.04 0.95 0.72 1a5sA1 SER 221 H -0.02 0.21 -0.15 -0.55 8.46 7.96 1a5sA1 SER 221 HA -0.01 0.19 0.41 -0.75 4.49 4.33 1a5sA1 SER 221 HB2 -0.01 -0.08 -0.03 -0.04 3.95 3.79 1a5sA1 SER 221 HB3 -0.02 0.15 0.14 -0.04 3.93 4.16 1a5sA1 ALA 222 H -0.00 0.37 -0.31 -0.55 8.40 7.91 1a5sA1 ALA 222 HA -0.00 0.03 0.39 -0.75 4.34 4.01 1a5sA1 ALA 222 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1a5sA1 ALA 223 H 0.01 0.57 -0.16 -0.55 8.40 8.27 1a5sA1 ALA 223 HA -0.00 -0.05 0.37 -0.75 4.34 3.91 1a5sA1 ALA 223 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1a5sA1 VAL 224 H 0.01 0.66 -0.05 -0.55 8.24 8.31 1a5sA1 VAL 224 HA -0.00 0.38 0.43 -0.75 4.13 4.18 1a5sA1 VAL 224 HB 0.01 0.02 -0.01 -0.04 2.12 2.10 1a5sA1 VAL 224 HG13 0.03 0.03 -0.04 -0.04 0.97 0.94 1a5sA1 VAL 224 HG23 0.00 0.04 0.03 -0.04 0.95 0.98 1a5sA1 ARG 225 H -0.00 0.49 -0.40 -0.55 8.46 8.00 1a5sA1 ARG 225 HA -0.01 0.02 0.42 -0.75 4.34 4.01 1a5sA1 ARG 225 HB2 -0.00 0.46 0.25 -0.04 1.90 2.57 1a5sA1 ARG 225 HB3 -0.00 -0.06 0.04 -0.04 1.80 1.73 1a5sA1 ARG 225 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 1a5sA1 ARG 225 HG3 -0.01 0.02 0.01 -0.04 1.67 1.66 1a5sA1 ARG 225 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.09 1a5sA1 ARG 225 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.09 1a5sA1 ALA 226 H -0.01 0.67 -0.04 -0.55 8.40 8.47 1a5sA1 ALA 226 HA -0.01 -0.05 0.41 -0.75 4.34 3.93 1a5sA1 ALA 226 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.46 1a5sA1 GLY 227 H -0.01 0.35 -0.59 -0.55 8.43 7.63 1a5sA1 GLY 227 HA2 -0.02 0.08 0.24 -0.51 4.01 3.80 1a5sA1 GLY 227 HA3 -0.03 0.06 0.90 -0.51 4.01 4.44 1a5sA1 ALA 228 H -0.02 0.41 0.12 -0.55 8.40 8.36 1a5sA1 ALA 228 HA -0.04 0.00 0.58 -0.75 4.34 4.12 1a5sA1 ALA 228 HB3 -0.02 -0.02 -0.05 -0.04 1.41 1.27 1a5sA1 ALA 229 H -0.08 0.45 0.31 -0.55 8.40 8.54 1a5sA1 ALA 229 HA -0.04 0.19 0.64 -0.75 4.34 4.38 1a5sA1 ALA 229 HB3 -0.30 0.01 0.11 -0.04 1.41 1.19 1a5sA1 GLY 230 H 0.00 0.16 -0.10 -0.55 8.43 7.95 1a5sA1 GLY 230 HA2 0.07 0.10 0.38 -0.51 4.01 4.05 1a5sA1 GLY 230 HA3 0.09 0.08 0.56 -0.51 4.01 4.22 1a5sA1 ALA 231 H 0.09 0.70 0.34 -0.55 8.40 8.97 1a5sA1 ALA 231 HA -0.01 0.07 0.95 -0.75 4.34 4.59 1a5sA1 ALA 231 HB3 0.10 0.01 -0.06 -0.04 1.41 1.41 1a5sA1 ILE 232 H -0.02 0.83 0.31 -0.55 8.25 8.82 1a5sA1 ILE 232 HA -0.06 0.41 0.94 -0.75 4.18 4.72 1a5sA1 ILE 232 HB 0.03 -0.07 -0.02 -0.04 1.89 1.79 1a5sA1 ILE 232 HG12 0.01 0.05 -0.20 -0.04 1.49 1.31 1a5sA1 ILE 232 HG13 -0.09 0.00 -0.36 -0.04 1.21 0.71 1a5sA1 ILE 232 HG23 0.17 -0.03 -0.26 -0.04 0.93 0.77 1a5sA1 ILE 232 HD13 0.00 -0.00 -0.29 -0.04 0.88 0.55 1a5sA1 SER 233 H 0.02 0.64 0.22 -0.55 8.46 8.79 1a5sA1 SER 233 HA 0.17 -0.04 0.90 -0.75 4.49 4.77 1a5sA1 SER 233 HB2 0.35 0.11 -0.14 -0.04 3.95 4.24 1a5sA1 SER 233 HB3 0.51 0.09 -0.03 -0.04 3.93 4.45 1a5sA1 GLY 234 H 0.11 -0.03 0.15 -0.55 8.43 8.12 1a5sA1 GLY 234 HA2 0.25 0.45 1.13 -0.51 4.01 5.33 1a5sA1 GLY 234 HA3 0.10 0.03 0.30 -0.51 4.01 3.93 1a5sA1 SER 235 H 0.01 0.06 0.14 -0.55 8.46 8.13 1a5sA1 SER 235 HA 0.02 0.11 0.34 -0.75 4.49 4.20 1a5sA1 SER 235 HB2 -0.02 0.01 0.13 -0.04 3.95 4.02 1a5sA1 SER 235 HB3 -0.03 0.04 0.06 -0.04 3.93 3.96 1a5sA1 ALA 236 H 0.02 0.06 -0.22 -0.55 8.40 7.71 1a5sA1 ALA 236 HA -0.12 0.06 0.37 -0.75 4.34 3.90 1a5sA1 ALA 236 HB3 -0.10 0.05 0.05 -0.04 1.41 1.37 1a5sA1 ILE 237 H 0.00 0.10 -0.35 -0.55 8.25 7.46 1a5sA1 ILE 237 HA -0.16 0.10 0.45 -0.75 4.18 3.82 1a5sA1 ILE 237 HB 0.09 0.18 0.21 -0.04 1.89 2.33 1a5sA1 ILE 237 HG12 0.18 -0.18 -0.06 -0.04 1.49 1.39 1a5sA1 ILE 237 HG13 0.19 0.06 0.13 -0.04 1.21 1.55 1a5sA1 ILE 237 HG23 0.06 -0.00 -0.06 -0.04 0.93 0.89 1a5sA1 ILE 237 HD13 0.35 0.01 -0.06 -0.04 0.88 1.14 1a5sA1 VAL 238 H 0.04 0.62 0.05 -0.55 8.24 8.40 1a5sA1 VAL 238 HA 0.02 0.08 0.40 -0.75 4.13 3.87 1a5sA1 VAL 238 HB 0.04 -0.06 -0.04 -0.04 2.12 2.02 1a5sA1 VAL 238 HG13 0.05 -0.01 -0.00 -0.04 0.97 0.97 1a5sA1 VAL 238 HG23 0.16 0.12 -0.03 -0.04 0.95 1.16 1a5sA1 LYS 239 H -0.04 0.50 -0.38 -0.55 8.42 7.94 1a5sA1 LYS 239 HA -0.02 -0.01 0.45 -0.75 4.32 3.98 1a5sA1 LYS 239 HB2 -0.09 0.23 0.14 -0.04 1.87 2.11 1a5sA1 LYS 239 HB3 -0.05 -0.02 -0.00 -0.04 1.79 1.68 1a5sA1 LYS 239 HG2 -0.02 -0.12 0.02 -0.04 1.46 1.30 1a5sA1 LYS 239 HG3 -0.04 0.15 -0.04 -0.04 1.46 1.48 1a5sA1 LYS 239 HD2 -0.03 -0.10 -0.07 -0.04 1.69 1.45 1a5sA1 LYS 239 HD3 -0.04 0.08 -0.02 -0.04 1.68 1.66 1a5sA1 LYS 239 HE2 -0.02 -0.14 -0.02 -0.04 2.99 2.77 1a5sA1 LYS 239 HE3 -0.02 0.05 -0.02 -0.04 2.99 2.96 1a5sA1 ILE 240 H -0.09 0.38 -0.15 -0.55 8.25 7.85 1a5sA1 ILE 240 HA -0.04 -0.01 0.35 -0.75 4.18 3.72 1a5sA1 ILE 240 HB -0.06 0.22 0.16 -0.04 1.89 2.17 1a5sA1 ILE 240 HG12 -0.09 -0.06 0.03 -0.04 1.49 1.33 1a5sA1 ILE 240 HG13 -0.21 0.13 0.14 -0.04 1.21 1.22 1a5sA1 ILE 240 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.71 1a5sA1 ILE 240 HD13 -0.12 -0.00 -0.08 -0.04 0.88 0.64 1a5sA1 ILE 241 H -0.02 0.27 -0.38 -0.55 8.25 7.58 1a5sA1 ILE 241 HA -0.00 0.04 0.30 -0.75 4.18 3.77 1a5sA1 ILE 241 HB 0.00 0.13 0.12 -0.04 1.89 2.10 1a5sA1 ILE 241 HG12 -0.00 0.00 -0.04 -0.04 1.49 1.41 1a5sA1 ILE 241 HG13 -0.00 0.08 0.00 -0.04 1.21 1.25 1a5sA1 ILE 241 HG23 -0.00 -0.01 -0.24 -0.04 0.93 0.64 1a5sA1 ILE 241 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 1a5sA1 GLU 242 H -0.01 0.47 -0.13 -0.55 8.60 8.39 1a5sA1 GLU 242 HA -0.00 -0.01 0.34 -0.75 4.29 3.87 1a5sA1 GLU 242 HB2 -0.00 0.10 0.23 -0.04 2.09 2.38 1a5sA1 GLU 242 HB3 -0.01 0.01 0.14 -0.04 1.99 2.09 1a5sA1 GLU 242 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.24 1a5sA1 GLU 242 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 1a5sA1 LYS 243 H -0.01 0.68 -0.01 -0.55 8.42 8.52 1a5sA1 LYS 243 HA -0.01 0.01 0.42 -0.75 4.32 3.99 1a5sA1 LYS 243 HB2 -0.01 -0.06 0.07 -0.04 1.87 1.84 1a5sA1 LYS 243 HB3 -0.02 0.09 0.10 -0.04 1.79 1.93 1a5sA1 LYS 243 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1a5sA1 LYS 243 HG3 -0.01 0.13 -0.25 -0.04 1.46 1.29 1a5sA1 LYS 243 HD2 -0.00 -0.03 -0.21 -0.04 1.69 1.41 1a5sA1 LYS 243 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 1a5sA1 LYS 243 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 1a5sA1 LYS 243 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1a5sA1 ASN 244 H -0.01 0.53 -0.21 -0.55 8.53 8.29 1a5sA1 ASN 244 HA 0.00 0.05 0.62 -0.75 4.76 4.68 1a5sA1 ASN 244 HB2 0.00 0.10 0.06 -0.04 2.88 3.00 1a5sA1 ASN 244 HB3 0.00 -0.10 0.10 -0.04 2.79 2.75 1a5sA1 ASN 244 HD21 -0.00 -0.11 0.02 -0.04 7.03 6.89 1a5sA1 ASN 244 HD22 -0.01 0.83 0.19 -0.04 7.74 8.71 1a5sA1 LEU 245 H -0.00 0.40 -0.74 -0.55 8.37 7.49 1a5sA1 LEU 245 HA 0.00 0.05 0.28 -0.75 4.35 3.93 1a5sA1 LEU 245 HB2 0.00 0.39 0.17 -0.04 1.64 2.16 1a5sA1 LEU 245 HB3 0.00 -0.08 -0.06 -0.04 1.64 1.46 1a5sA1 LEU 245 HG 0.00 -0.07 0.03 -0.04 1.64 1.56 1a5sA1 LEU 245 HD13 0.00 0.03 -0.01 -0.04 0.93 0.91 1a5sA1 LEU 245 HD23 0.00 -0.03 0.09 -0.04 0.89 0.91 1a5sA1 ALA 246 H 0.00 0.10 -0.43 -0.55 8.40 7.52 1a5sA1 ALA 246 HA 0.00 0.19 0.79 -0.75 4.34 4.57 1a5sA1 ALA 246 HB3 0.00 -0.00 0.05 -0.04 1.41 1.41 1a5sA1 SER 247 H 0.00 0.52 -0.23 -0.55 8.46 8.20 1a5sA1 SER 247 HA 0.00 0.21 0.91 -0.75 4.49 4.86 1a5sA1 SER 247 HB2 0.00 -0.26 0.14 -0.04 3.95 3.80 1a5sA1 SER 247 HB3 0.00 0.09 0.03 -0.04 3.93 4.01 1a5sA1 PRO 248 HA 0.00 0.13 0.38 -0.51 4.44 4.44 1a5sA1 PRO 248 HB2 0.00 -0.01 0.05 -0.04 2.28 2.28 1a5sA1 PRO 248 HB3 0.00 0.03 0.07 -0.04 2.02 2.09 1a5sA1 PRO 248 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 1a5sA1 PRO 248 HG3 0.00 0.11 0.02 -0.04 2.03 2.12 1a5sA1 PRO 248 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 1a5sA1 PRO 248 HD3 0.00 0.30 -0.28 -0.04 3.65 3.63 1a5sA1 LYS 249 H 0.01 0.14 -0.20 -0.55 8.42 7.82 1a5sA1 LYS 249 HA 0.01 0.09 0.40 -0.75 4.32 4.07 1a5sA1 LYS 249 HB2 0.01 -0.03 0.07 -0.04 1.87 1.88 1a5sA1 LYS 249 HB3 0.01 0.05 -0.01 -0.04 1.79 1.79 1a5sA1 LYS 249 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 1a5sA1 LYS 249 HG3 0.01 0.04 0.03 -0.04 1.46 1.49 1a5sA1 LYS 249 HD2 0.01 -0.22 0.10 -0.04 1.69 1.53 1a5sA1 LYS 249 HD3 0.00 0.05 0.05 -0.04 1.68 1.74 1a5sA1 LYS 249 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 1a5sA1 LYS 249 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1a5sA1 GLN 250 H 0.01 0.15 -0.10 -0.55 8.47 7.98 1a5sA1 GLN 250 HA 0.01 0.04 0.46 -0.75 4.36 4.12 1a5sA1 GLN 250 HB2 0.01 0.12 0.11 -0.04 2.15 2.34 1a5sA1 GLN 250 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 1a5sA1 GLN 250 HG2 0.01 -0.07 0.06 -0.04 2.40 2.35 1a5sA1 GLN 250 HG3 0.01 0.04 0.04 -0.04 2.39 2.43 1a5sA1 GLN 250 HE21 0.01 0.02 -0.00 -0.04 6.97 6.95 1a5sA1 GLN 250 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 1a5sA1 MET 251 H 0.01 0.42 -0.38 -0.55 8.47 7.97 1a5sA1 MET 251 HA 0.01 0.04 0.37 -0.75 4.52 4.18 1a5sA1 MET 251 HB2 0.00 0.16 0.04 -0.04 2.15 2.32 1a5sA1 MET 251 HB3 0.01 0.23 0.19 -0.04 2.03 2.42 1a5sA1 MET 251 HG2 0.01 -0.05 -0.23 -0.04 2.63 2.32 1a5sA1 MET 251 HG3 0.00 -0.01 -0.09 -0.04 2.56 2.43 1a5sA1 MET 251 HE3 0.00 0.03 -0.05 -0.04 2.10 2.04 1a5sA1 LEU 252 H 0.01 0.44 -0.05 -0.55 8.37 8.22 1a5sA1 LEU 252 HA 0.02 0.05 0.45 -0.75 4.35 4.11 1a5sA1 LEU 252 HB2 0.01 0.06 0.12 -0.04 1.64 1.79 1a5sA1 LEU 252 HB3 0.02 0.01 0.03 -0.04 1.64 1.65 1a5sA1 LEU 252 HG 0.01 0.27 0.10 -0.04 1.64 1.98 1a5sA1 LEU 252 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 1a5sA1 LEU 252 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 1a5sA1 ALA 253 H 0.02 0.51 -0.07 -0.55 8.40 8.31 1a5sA1 ALA 253 HA 0.02 0.05 0.39 -0.75 4.34 4.05 1a5sA1 ALA 253 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 1a5sA1 GLU 254 H 0.02 0.69 -0.10 -0.55 8.60 8.66 1a5sA1 GLU 254 HA 0.04 -0.01 0.42 -0.75 4.29 3.99 1a5sA1 GLU 254 HB2 0.02 0.36 0.21 -0.04 2.09 2.64 1a5sA1 GLU 254 HB3 0.02 -0.00 -0.01 -0.04 1.99 1.96 1a5sA1 GLU 254 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 1a5sA1 GLU 254 HG3 0.03 -0.03 0.06 -0.04 2.34 2.35 1a5sA1 LEU 255 H 0.04 0.52 -0.26 -0.55 8.37 8.12 1a5sA1 LEU 255 HA 0.09 -0.07 0.40 -0.75 4.35 4.02 1a5sA1 LEU 255 HB2 0.04 0.21 0.29 -0.04 1.64 2.14 1a5sA1 LEU 255 HB3 0.06 0.03 -0.04 -0.04 1.64 1.64 1a5sA1 LEU 255 HG 0.05 -0.02 -0.02 -0.04 1.64 1.60 1a5sA1 LEU 255 HD13 0.03 -0.03 0.03 -0.04 0.93 0.93 1a5sA1 LEU 255 HD23 0.01 0.02 -0.12 -0.04 0.89 0.77 1a5sA1 ARG 256 H 0.05 0.79 -0.09 -0.55 8.46 8.66 1a5sA1 ARG 256 HA 0.06 0.04 0.39 -0.75 4.34 4.08 1a5sA1 ARG 256 HB2 0.03 -0.01 0.11 -0.04 1.90 1.99 1a5sA1 ARG 256 HB3 0.03 0.13 0.22 -0.04 1.80 2.15 1a5sA1 ARG 256 HG2 0.02 -0.02 -0.25 -0.04 1.67 1.38 1a5sA1 ARG 256 HG3 0.03 0.02 0.03 -0.04 1.67 1.71 1a5sA1 ARG 256 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.13 1a5sA1 ARG 256 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 1a5sA1 SER 257 H 0.06 0.48 -0.14 -0.55 8.46 8.31 1a5sA1 SER 257 HA 0.02 0.03 0.43 -0.75 4.49 4.22 1a5sA1 SER 257 HB2 0.06 0.06 0.13 -0.04 3.95 4.16 1a5sA1 SER 257 HB3 0.03 -0.07 0.06 -0.04 3.93 3.91 1a5sA1 PHE 258 H 0.19 0.55 -0.10 -0.55 8.34 8.43 1a5sA1 PHE 258 HA -0.03 -0.01 0.44 -0.75 4.62 4.27 1a5sA1 PHE 258 HB2 0.01 0.02 0.13 -0.04 3.15 3.26 1a5sA1 PHE 258 HB3 0.03 0.11 0.17 -0.04 3.06 3.32 1a5sA1 PHE 258 HD2 0.05 0.03 -0.08 -0.04 7.28 7.24 1a5sA1 PHE 258 HE2 0.09 0.04 -0.04 -0.04 7.38 7.44 1a5sA1 PHE 258 HZ 0.04 -0.08 -0.05 -0.04 7.32 7.19 1a5sA1 VAL 259 H 0.17 0.56 -0.04 -0.55 8.24 8.37 1a5sA1 VAL 259 HA -0.18 -0.08 0.34 -0.75 4.13 3.45 1a5sA1 VAL 259 HB 0.15 0.14 -0.18 -0.04 2.12 2.19 1a5sA1 VAL 259 HG13 0.57 -0.04 -0.00 -0.04 0.97 1.45 1a5sA1 VAL 259 HG23 0.13 0.23 0.16 -0.04 0.95 1.43 1a5sA1 SER 260 H -0.03 0.51 -0.09 -0.55 8.46 8.30 1a5sA1 SER 260 HA -0.06 0.17 0.49 -0.75 4.49 4.34 1a5sA1 SER 260 HB2 -0.05 -0.09 -0.00 -0.04 3.95 3.77 1a5sA1 SER 260 HB3 -0.02 0.04 0.16 -0.04 3.93 4.07 1a5sA1 ALA 261 H -0.17 0.48 -0.19 -0.55 8.40 7.96 1a5sA1 ALA 261 HA -0.14 0.00 0.46 -0.75 4.34 3.91 1a5sA1 ALA 261 HB3 -0.22 0.02 0.16 -0.04 1.41 1.33 1a5sA1 MET 262 H -0.58 0.68 -0.02 -0.55 8.47 8.00 1a5sA1 MET 262 HA -0.48 -0.10 0.39 -0.75 4.52 3.57 1a5sA1 MET 262 HB2 -1.33 0.13 0.13 -0.04 2.15 1.04 1a5sA1 MET 262 HB3 -1.56 -0.07 -0.11 -0.04 2.03 0.25 1a5sA1 MET 262 HG2 -1.51 0.20 -0.00 -0.04 2.63 1.27 1a5sA1 MET 262 HG3 -1.16 -0.10 -0.17 -0.04 2.56 1.09 1a5sA1 MET 262 HE3 0.21 -0.05 -0.38 -0.04 2.10 1.83 1a5sA1 LYS 263 H -0.42 1.09 0.03 -0.55 8.42 8.57 1a5sA1 LYS 263 HA -0.07 -0.03 0.36 -0.75 4.32 3.83 1a5sA1 LYS 263 HB2 -0.05 0.16 0.10 -0.04 1.87 2.04 1a5sA1 LYS 263 HB3 -0.04 0.01 0.08 -0.04 1.79 1.79 1a5sA1 LYS 263 HG2 0.16 -0.17 0.11 -0.04 1.46 1.52 1a5sA1 LYS 263 HG3 0.08 0.30 0.15 -0.04 1.46 1.95 1a5sA1 LYS 263 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 1a5sA1 LYS 263 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.55 1a5sA1 LYS 263 HE2 0.08 0.01 0.12 -0.04 2.99 3.15 1a5sA1 LYS 263 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 1a5sA1 ALA 264 H -0.14 0.80 -0.11 -0.55 8.40 8.40 1a5sA1 ALA 264 HA -0.05 -0.02 0.42 -0.75 4.34 3.94 1a5sA1 ALA 264 HB3 -0.08 0.00 0.18 -0.04 1.41 1.47 1a5sA1 ALA 265 H -0.14 0.58 -0.18 -0.55 8.40 8.11 1a5sA1 ALA 265 HA -0.06 -0.03 0.40 -0.75 4.34 3.90 1a5sA1 ALA 265 HB3 -0.11 -0.03 0.20 -0.04 1.41 1.42 1a5sA1 SER 266 H -0.06 0.59 -0.94 -0.55 8.46 7.51 1a5sA1 SER 266 HA -0.00 0.01 0.59 -0.75 4.49 4.33 1a5sA1 SER 266 HB2 0.05 -0.18 -0.14 -0.04 3.95 3.64 1a5sA1 SER 266 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 1a5sA1 ARG 267 H -0.02 0.35 -0.13 -0.55 8.46 8.11 1a5sA1 ARG 267 HA 0.01 0.22 0.88 -0.75 4.34 4.69 1a5sA1 ARG 267 HB2 0.00 0.06 0.16 -0.04 1.90 2.08 1a5sA1 ARG 267 HB3 0.01 0.02 0.01 -0.04 1.80 1.80 1a5sA1 ARG 267 HG2 -0.01 0.08 0.10 -0.04 1.67 1.80 1a5sA1 ARG 267 HG3 -0.01 0.02 0.17 -0.04 1.67 1.81 1a5sA1 ARG 267 HD2 -0.01 -0.08 0.07 -0.04 3.22 3.15 1a5sA1 ARG 267 HD3 -0.00 0.01 0.06 -0.04 3.22 3.25