============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 6 1.000 33.890 17.243 44.064 -99.200 -91.000 PHE 11 1.000 38.808 12.754 37.742 -99.200 -91.000 TYR 24 0.840 33.101 25.990 36.583 -99.200 -91.000 TYR 32 0.840 38.625 21.359 49.475 -99.200 -91.000 HIS 44 0.900 44.426 2.035 29.496 -99.200 -91.000 TYR 54 0.840 43.982 21.173 32.823 -99.200 -91.000 TYR 63 0.840 46.896 20.202 45.016 -99.200 -91.000 HIS 64 0.900 54.736 15.534 45.853 -99.200 -91.000 TYR 65 0.840 50.544 9.962 41.761 -99.200 -91.000 TYR 76 0.840 30.874 1.420 38.682 -99.200 -91.000 TYR 80 0.840 38.258 4.285 47.806 -99.200 -91.000 PHE 82 1.000 43.361 9.262 50.330 -99.200 -91.000 PHE 84 1.000 50.655 14.056 49.437 -99.200 -91.000 TYR 95 0.840 46.353 -0.080 56.074 -99.200 -91.000 TYR 97 0.840 39.843 -3.653 56.441 -99.200 -91.000 PHE 104 1.000 34.793 -1.823 54.148 -99.200 -91.000 PHE 113 1.000 47.491 12.409 54.307 -99.200 -91.000 HIS 116 0.900 55.045 21.468 58.455 -99.200 -91.000 PHE 123 1.000 45.816 14.261 59.510 -99.200 -91.000 HIS 129 0.900 31.234 5.641 45.730 -99.200 -91.000 TYR 143 0.840 34.314 -0.341 66.547 -99.200 -91.000 TYR 146 0.840 39.624 4.003 65.621 -99.200 -91.000 TRP 153 1.040 50.223 2.676 59.993 -99.200 -91.000 TRP6 153 1.020 48.774 3.736 58.462 -99.200 -91.000 HIS 154 0.900 51.575 0.078 68.021 -99.200 -91.000 PHE 164 1.000 31.569 7.328 55.578 -99.200 -91.000 TYR 170 0.840 20.753 4.433 48.595 -99.200 -91.000 TRP 176 1.040 21.808 6.966 61.345 -99.200 -91.000 TRP6 176 1.020 23.973 7.049 60.410 -99.200 -91.000 PHE 187 1.000 34.821 5.589 65.645 -99.200 -91.000 TRP 189 1.040 29.497 9.650 62.936 -99.200 -91.000 TRP6 189 1.020 28.811 8.728 60.892 -99.200 -91.000 TYR 206 0.840 22.604 9.856 49.373 -99.200 -91.000 PHE 228 1.000 33.011 25.149 47.601 -99.200 -91.000 PHE 230 1.000 29.848 21.451 42.709 -99.200 -91.000 TYR 234 0.840 33.565 27.443 42.428 -99.200 -91.000 HIS 247 0.900 27.361 12.195 45.890 -99.200 -91.000 TYR 248 0.840 26.136 20.622 46.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a42B1 LEU 1 HA -0.00 -0.08 0.24 -0.75 4.35 3.76 2a42B1 LEU 1 HB2 -0.02 0.07 0.01 -0.04 1.64 1.66 2a42B1 LEU 1 HB3 -0.03 -0.16 -0.01 -0.04 1.64 1.40 2a42B1 LEU 1 HG 0.02 0.00 -0.11 -0.04 1.64 1.52 2a42B1 LEU 1 HD13 0.05 -0.01 -0.21 -0.04 0.93 0.72 2a42B1 LEU 1 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 2a42B1 LYS 2 H 0.04 0.11 0.19 -0.55 8.42 8.21 2a42B1 LYS 2 HA 0.04 0.31 1.28 -0.75 4.32 5.19 2a42B1 LYS 2 HB2 0.14 -0.01 0.28 -0.04 1.87 2.24 2a42B1 LYS 2 HB3 0.32 -0.01 -0.04 -0.04 1.79 2.02 2a42B1 LYS 2 HG2 0.04 0.01 -0.02 -0.04 1.46 1.45 2a42B1 LYS 2 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 2a42B1 LYS 2 HD2 -0.00 0.11 -0.05 -0.04 1.69 1.71 2a42B1 LYS 2 HD3 0.15 -0.04 -0.09 -0.04 1.68 1.66 2a42B1 LYS 2 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 2a42B1 LYS 2 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 2a42B1 ILE 3 H -0.02 0.75 0.37 -0.55 8.25 8.80 2a42B1 ILE 3 HA -0.02 0.29 1.14 -0.75 4.18 4.84 2a42B1 ILE 3 HB -0.07 -0.03 0.01 -0.04 1.89 1.76 2a42B1 ILE 3 HG12 -0.02 0.00 -0.18 -0.04 1.49 1.26 2a42B1 ILE 3 HG13 -0.03 -0.02 -0.43 -0.04 1.21 0.69 2a42B1 ILE 3 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.69 2a42B1 ILE 3 HD13 -0.09 -0.01 -0.19 -0.04 0.88 0.56 2a42B1 ALA 4 H -0.22 0.58 0.42 -0.55 8.40 8.63 2a42B1 ALA 4 HA -0.28 0.30 1.09 -0.75 4.34 4.69 2a42B1 ALA 4 HB3 -1.06 -0.02 -0.09 -0.04 1.41 0.20 2a42B1 ALA 5 H -0.12 0.67 0.35 -0.55 8.40 8.76 2a42B1 ALA 5 HA -0.05 0.18 0.92 -0.75 4.34 4.65 2a42B1 ALA 5 HB3 -0.05 -0.02 0.00 -0.04 1.41 1.30 2a42B1 PHE 6 H 0.08 0.83 0.29 -0.55 8.34 8.98 2a42B1 PHE 6 HA 0.03 0.10 0.81 -0.75 4.62 4.81 2a42B1 PHE 6 HB2 0.02 0.02 -0.26 -0.04 3.15 2.88 2a42B1 PHE 6 HB3 -0.03 0.02 0.05 -0.04 3.06 3.06 2a42B1 PHE 6 HD2 0.09 -0.03 -0.19 -0.04 7.28 7.12 2a42B1 PHE 6 HE2 0.15 0.14 -0.06 -0.04 7.38 7.57 2a42B1 PHE 6 HZ -0.19 -0.01 -0.08 -0.04 7.32 7.00 2a42B1 ASN 7 H 0.16 0.23 0.03 -0.55 8.53 8.40 2a42B1 ASN 7 HA -0.22 0.05 0.71 -0.75 4.76 4.54 2a42B1 ASN 7 HB2 -0.39 -0.06 0.04 -0.04 2.88 2.43 2a42B1 ASN 7 HB3 -0.46 0.02 0.14 -0.04 2.79 2.45 2a42B1 ASN 7 HD21 -0.39 0.01 -0.07 -0.04 7.03 6.53 2a42B1 ASN 7 HD22 -0.75 -0.03 -0.02 -0.04 7.74 6.90 2a42B1 ILE 8 H -0.29 0.54 0.19 -0.55 8.25 8.14 2a42B1 ILE 8 HA -0.36 0.15 0.92 -0.75 4.18 4.14 2a42B1 ILE 8 HB -0.21 -0.05 0.12 -0.04 1.89 1.72 2a42B1 ILE 8 HG12 -1.69 0.06 -0.14 -0.04 1.49 -0.32 2a42B1 ILE 8 HG13 -1.06 -0.02 -0.21 -0.04 1.21 -0.11 2a42B1 ILE 8 HG23 0.03 0.07 -0.09 -0.04 0.93 0.89 2a42B1 ILE 8 HD13 -0.26 -0.00 -0.05 -0.04 0.88 0.52 2a42B1 ARG 9 H 0.02 0.08 0.20 -0.55 8.46 8.21 2a42B1 ARG 9 HA 0.05 -0.06 0.28 -0.75 4.34 3.85 2a42B1 ARG 9 HB2 0.11 -0.23 0.18 -0.04 1.90 1.92 2a42B1 ARG 9 HB3 0.07 0.18 0.10 -0.04 1.80 2.11 2a42B1 ARG 9 HG2 0.06 0.08 -0.21 -0.04 1.67 1.56 2a42B1 ARG 9 HG3 0.08 -0.08 0.05 -0.04 1.67 1.69 2a42B1 ARG 9 HD2 0.06 0.01 -0.03 -0.04 3.22 3.23 2a42B1 ARG 9 HD3 0.09 -0.06 0.02 -0.04 3.22 3.22 2a42B1 THR 10 H 0.08 0.02 0.22 -0.55 8.28 8.05 2a42B1 THR 10 HA 0.07 0.04 0.41 -0.75 4.39 4.16 2a42B1 THR 10 HB 0.03 -0.06 0.19 -0.04 4.32 4.44 2a42B1 THR 10 HG23 0.09 -0.01 0.07 -0.04 1.22 1.32 2a42B1 PHE 11 H 0.14 0.49 -0.01 -0.55 8.34 8.40 2a42B1 PHE 11 HA -0.04 0.05 0.54 -0.75 4.62 4.42 2a42B1 PHE 11 HB2 -0.11 0.14 0.05 -0.04 3.15 3.19 2a42B1 PHE 11 HB3 -0.07 -0.06 0.09 -0.04 3.06 2.97 2a42B1 PHE 11 HD2 -0.07 -0.04 -0.15 -0.04 7.28 6.98 2a42B1 PHE 11 HE2 -0.03 -0.05 -0.23 -0.04 7.38 7.03 2a42B1 PHE 11 HZ -0.01 0.07 -0.19 -0.04 7.32 7.15 2a42B1 GLY 12 H -0.49 0.24 0.32 -0.55 8.43 7.95 2a42B1 GLY 12 HA2 -0.22 -0.02 0.43 -0.51 4.01 3.69 2a42B1 GLY 12 HA3 -0.12 0.21 0.41 -0.51 4.01 3.99 2a42B1 GLU 13 H -0.10 0.22 0.22 -0.55 8.60 8.40 2a42B1 GLU 13 HA -0.13 0.06 0.31 -0.75 4.29 3.77 2a42B1 GLU 13 HB2 -0.05 0.05 0.13 -0.04 2.09 2.18 2a42B1 GLU 13 HB3 -0.06 0.11 0.01 -0.04 1.99 2.01 2a42B1 GLU 13 HG2 -0.06 -0.07 0.00 -0.04 2.34 2.18 2a42B1 GLU 13 HG3 -0.04 -0.07 0.16 -0.04 2.34 2.34 2a42B1 THR 14 H -0.07 0.12 -0.09 -0.55 8.28 7.68 2a42B1 THR 14 HA -0.04 0.09 0.35 -0.75 4.39 4.04 2a42B1 THR 14 HB -0.04 0.03 0.10 -0.04 4.32 4.37 2a42B1 THR 14 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.12 2a42B1 LYS 15 H -0.11 0.09 -0.16 -0.55 8.42 7.68 2a42B1 LYS 15 HA -0.04 0.09 0.49 -0.75 4.32 4.10 2a42B1 LYS 15 HB2 -0.07 0.10 0.15 -0.04 1.87 2.02 2a42B1 LYS 15 HB3 -0.21 -0.13 0.21 -0.04 1.79 1.62 2a42B1 LYS 15 HG2 -0.05 -0.05 -0.14 -0.04 1.46 1.18 2a42B1 LYS 15 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.45 2a42B1 LYS 15 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 2a42B1 LYS 15 HD3 0.04 0.07 0.05 -0.04 1.68 1.81 2a42B1 LYS 15 HE2 0.03 0.08 0.12 -0.04 2.99 3.17 2a42B1 LYS 15 HE3 0.01 -0.13 0.03 -0.04 2.99 2.86 2a42B1 MET 16 H -0.23 0.47 -0.01 -0.55 8.47 8.15 2a42B1 MET 16 HA -0.04 0.11 0.50 -0.75 4.52 4.33 2a42B1 MET 16 HB2 -0.19 -0.05 0.07 -0.04 2.15 1.94 2a42B1 MET 16 HB3 -0.02 -0.01 0.02 -0.04 2.03 1.98 2a42B1 MET 16 HG2 -0.72 -0.02 -0.02 -0.04 2.63 1.83 2a42B1 MET 16 HG3 -0.18 0.08 -0.02 -0.04 2.56 2.40 2a42B1 MET 16 HE3 0.21 0.00 -0.07 -0.04 2.10 2.20 2a42B1 SER 17 H -0.05 0.36 -0.43 -0.55 8.46 7.79 2a42B1 SER 17 HA 0.01 0.00 0.55 -0.75 4.49 4.29 2a42B1 SER 17 HB2 -0.01 0.00 0.11 -0.04 3.95 4.00 2a42B1 SER 17 HB3 -0.03 0.00 0.10 -0.04 3.93 3.96 2a42B1 ASN 18 H -0.01 0.39 -0.39 -0.55 8.53 7.97 2a42B1 ASN 18 HA 0.01 0.09 0.77 -0.75 4.76 4.87 2a42B1 ASN 18 HB2 0.00 0.12 0.16 -0.04 2.88 3.13 2a42B1 ASN 18 HB3 0.01 0.12 0.29 -0.04 2.79 3.16 2a42B1 ASN 18 HD21 0.03 0.00 0.02 -0.04 7.03 7.04 2a42B1 ASN 18 HD22 0.02 0.07 0.04 -0.04 7.74 7.82 2a42B1 ALA 19 H 0.01 0.25 0.15 -0.55 8.40 8.26 2a42B1 ALA 19 HA 0.00 0.12 0.20 -0.75 4.34 3.91 2a42B1 ALA 19 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 2a42B1 THR 20 H -0.01 0.08 -0.20 -0.55 8.28 7.60 2a42B1 THR 20 HA -0.10 0.11 0.35 -0.75 4.39 4.00 2a42B1 THR 20 HB 0.06 -0.01 0.03 -0.04 4.32 4.35 2a42B1 THR 20 HG23 0.12 0.02 -0.07 -0.04 1.22 1.25 2a42B1 LEU 21 H 0.03 0.12 -0.17 -0.55 8.37 7.81 2a42B1 LEU 21 HA 0.19 0.06 0.35 -0.75 4.35 4.20 2a42B1 LEU 21 HB2 0.03 0.17 0.19 -0.04 1.64 1.99 2a42B1 LEU 21 HB3 0.06 0.06 0.04 -0.04 1.64 1.76 2a42B1 LEU 21 HG 0.06 -0.14 0.02 -0.04 1.64 1.55 2a42B1 LEU 21 HD13 0.04 0.04 0.04 -0.04 0.93 1.01 2a42B1 LEU 21 HD23 0.12 0.00 -0.17 -0.04 0.89 0.80 2a42B1 ALA 22 H -0.02 0.71 -0.04 -0.55 8.40 8.50 2a42B1 ALA 22 HA -0.02 -0.01 0.41 -0.75 4.34 3.97 2a42B1 ALA 22 HB3 -0.10 0.04 0.02 -0.04 1.41 1.32 2a42B1 SER 23 H -0.18 0.48 -0.28 -0.55 8.46 7.93 2a42B1 SER 23 HA -0.30 0.00 0.37 -0.75 4.49 3.81 2a42B1 SER 23 HB2 -0.29 0.00 0.05 -0.04 3.95 3.68 2a42B1 SER 23 HB3 -0.25 0.00 0.14 -0.04 3.93 3.78 2a42B1 TYR 24 H -0.11 0.44 -0.17 -0.55 8.29 7.91 2a42B1 TYR 24 HA -0.10 0.05 0.46 -0.75 4.56 4.21 2a42B1 TYR 24 HB2 -0.00 0.13 0.17 -0.04 3.06 3.32 2a42B1 TYR 24 HB3 0.02 -0.03 -0.04 -0.04 2.98 2.89 2a42B1 TYR 24 HD2 -0.09 -0.00 -0.03 -0.04 7.15 6.99 2a42B1 TYR 24 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.71 2a42B1 ILE 25 H 0.10 0.59 -0.06 -0.55 8.25 8.33 2a42B1 ILE 25 HA 0.18 0.01 0.52 -0.75 4.18 4.13 2a42B1 ILE 25 HB 0.09 0.08 0.13 -0.04 1.89 2.15 2a42B1 ILE 25 HG12 0.12 -0.03 -0.00 -0.04 1.49 1.53 2a42B1 ILE 25 HG13 0.11 0.06 0.04 -0.04 1.21 1.38 2a42B1 ILE 25 HG23 0.17 -0.02 -0.14 -0.04 0.93 0.90 2a42B1 ILE 25 HD13 0.14 -0.01 -0.12 -0.04 0.88 0.85 2a42B1 VAL 26 H -0.05 0.65 -0.12 -0.55 8.24 8.18 2a42B1 VAL 26 HA -0.02 -0.00 0.40 -0.75 4.13 3.75 2a42B1 VAL 26 HB -0.17 0.04 0.13 -0.04 2.12 2.08 2a42B1 VAL 26 HG13 -0.05 0.00 -0.17 -0.04 0.97 0.71 2a42B1 VAL 26 HG23 -0.12 0.01 -0.00 -0.04 0.95 0.80 2a42B1 ARG 27 H -0.05 0.54 -0.15 -0.55 8.46 8.25 2a42B1 ARG 27 HA -0.04 0.02 0.33 -0.75 4.34 3.89 2a42B1 ARG 27 HB2 -0.15 0.02 0.11 -0.04 1.90 1.84 2a42B1 ARG 27 HB3 -0.06 0.06 0.15 -0.04 1.80 1.91 2a42B1 ARG 27 HG2 -0.27 -0.02 -0.12 -0.04 1.67 1.22 2a42B1 ARG 27 HG3 -0.06 0.00 -0.00 -0.04 1.67 1.57 2a42B1 ARG 27 HD2 -0.16 -0.00 -0.03 -0.04 3.22 2.99 2a42B1 ARG 27 HD3 -0.19 -0.01 -0.01 -0.04 3.22 2.96 2a42B1 ILE 28 H 0.12 0.47 -0.23 -0.55 8.25 8.06 2a42B1 ILE 28 HA 0.08 0.03 0.35 -0.75 4.18 3.88 2a42B1 ILE 28 HB 0.22 0.08 0.16 -0.04 1.89 2.30 2a42B1 ILE 28 HG12 0.43 -0.06 -0.01 -0.04 1.49 1.81 2a42B1 ILE 28 HG13 0.39 0.16 0.06 -0.04 1.21 1.77 2a42B1 ILE 28 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 2a42B1 ILE 28 HD13 -0.13 -0.04 -0.06 -0.04 0.88 0.61 2a42B1 VAL 29 H 0.09 0.65 -0.02 -0.55 8.24 8.41 2a42B1 VAL 29 HA 0.19 -0.05 0.36 -0.75 4.13 3.89 2a42B1 VAL 29 HB -0.06 0.10 0.09 -0.04 2.12 2.21 2a42B1 VAL 29 HG13 -0.31 -0.01 -0.21 -0.04 0.97 0.39 2a42B1 VAL 29 HG23 0.06 -0.01 -0.03 -0.04 0.95 0.93 2a42B1 ARG 30 H -0.02 0.52 -0.33 -0.55 8.46 8.08 2a42B1 ARG 30 HA 0.19 0.04 0.23 -0.75 4.34 4.04 2a42B1 ARG 30 HB2 -0.01 0.12 0.08 -0.04 1.90 2.04 2a42B1 ARG 30 HB3 0.04 -0.06 0.06 -0.04 1.80 1.80 2a42B1 ARG 30 HG2 0.11 -0.04 -0.00 -0.04 1.67 1.69 2a42B1 ARG 30 HG3 -0.01 0.25 0.01 -0.04 1.67 1.89 2a42B1 ARG 30 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.09 2a42B1 ARG 30 HD3 0.06 -0.02 -0.00 -0.04 3.22 3.21 2a42B1 ARG 31 H -0.26 0.37 -0.66 -0.55 8.46 7.35 2a42B1 ARG 31 HA -0.25 -0.01 0.32 -0.75 4.34 3.64 2a42B1 ARG 31 HB2 -1.53 0.14 0.01 -0.04 1.90 0.49 2a42B1 ARG 31 HB3 -0.89 -0.11 -0.02 -0.04 1.80 0.74 2a42B1 ARG 31 HG2 -0.32 -0.08 -0.00 -0.04 1.67 1.23 2a42B1 ARG 31 HG3 -0.27 0.22 0.09 -0.04 1.67 1.67 2a42B1 ARG 31 HD2 -0.52 -0.09 -0.05 -0.04 3.22 2.51 2a42B1 ARG 31 HD3 -0.62 0.02 0.04 -0.04 3.22 2.62 2a42B1 TYR 32 H -0.05 0.57 -0.31 -0.55 8.29 7.95 2a42B1 TYR 32 HA 0.02 0.13 0.87 -0.75 4.56 4.82 2a42B1 TYR 32 HB2 0.10 0.02 -0.14 -0.04 3.06 3.00 2a42B1 TYR 32 HB3 0.06 0.06 -0.10 -0.04 2.98 2.96 2a42B1 TYR 32 HD2 -0.01 0.01 -0.21 -0.04 7.15 6.89 2a42B1 TYR 32 HE2 -0.13 -0.04 -0.18 -0.04 6.85 6.46 2a42B1 ASP 33 H 0.17 0.52 0.38 -0.55 8.40 8.92 2a42B1 ASP 33 HA 0.05 0.11 0.81 -0.75 4.63 4.85 2a42B1 ASP 33 HB2 0.05 0.04 0.15 -0.04 2.71 2.91 2a42B1 ASP 33 HB3 0.03 -0.06 0.13 -0.04 2.70 2.76 2a42B1 ILE 34 H 0.12 0.44 0.29 -0.55 8.25 8.55 2a42B1 ILE 34 HA 0.24 0.31 0.88 -0.75 4.18 4.86 2a42B1 ILE 34 HB -0.03 -0.08 0.07 -0.04 1.89 1.81 2a42B1 ILE 34 HG12 -0.21 0.06 -0.10 -0.04 1.49 1.21 2a42B1 ILE 34 HG13 -0.07 -0.08 -0.44 -0.04 1.21 0.58 2a42B1 ILE 34 HG23 0.12 -0.02 -0.21 -0.04 0.93 0.78 2a42B1 ILE 34 HD13 -0.73 -0.01 -0.17 -0.04 0.88 -0.08 2a42B1 VAL 35 H 0.27 0.73 0.28 -0.55 8.24 8.97 2a42B1 VAL 35 HA 0.00 0.24 0.86 -0.75 4.13 4.48 2a42B1 VAL 35 HB 0.16 0.07 -0.06 -0.04 2.12 2.25 2a42B1 VAL 35 HG13 0.16 -0.00 -0.05 -0.04 0.97 1.04 2a42B1 VAL 35 HG23 0.05 -0.03 -0.28 -0.04 0.95 0.65 2a42B1 LEU 36 H -0.04 0.71 0.34 -0.55 8.37 8.83 2a42B1 LEU 36 HA -0.30 0.25 1.03 -0.75 4.35 4.57 2a42B1 LEU 36 HB2 -0.42 0.03 0.02 -0.04 1.64 1.23 2a42B1 LEU 36 HB3 -0.13 -0.00 0.24 -0.04 1.64 1.71 2a42B1 LEU 36 HG -0.16 -0.08 -0.48 -0.04 1.64 0.88 2a42B1 LEU 36 HD13 -0.73 0.03 -0.12 -0.04 0.93 0.07 2a42B1 LEU 36 HD23 -0.14 -0.03 -0.11 -0.04 0.89 0.56 2a42B1 ILE 37 H -0.14 0.86 0.37 -0.55 8.25 8.79 2a42B1 ILE 37 HA -0.12 0.32 1.05 -0.75 4.18 4.68 2a42B1 ILE 37 HB -0.26 -0.04 0.13 -0.04 1.89 1.68 2a42B1 ILE 37 HG12 -0.06 0.04 -0.08 -0.04 1.49 1.34 2a42B1 ILE 37 HG13 -0.06 0.02 -0.24 -0.04 1.21 0.89 2a42B1 ILE 37 HG23 -0.56 -0.02 -0.08 -0.04 0.93 0.23 2a42B1 ILE 37 HD13 -0.21 -0.00 -0.09 -0.04 0.88 0.54 2a42B1 GLN 38 H -0.16 0.58 0.40 -0.55 8.47 8.75 2a42B1 GLN 38 HA -0.04 0.21 0.95 -0.75 4.36 4.73 2a42B1 GLN 38 HB2 -0.18 -0.06 0.00 -0.04 2.15 1.87 2a42B1 GLN 38 HB3 -0.08 -0.04 0.07 -0.04 2.02 1.93 2a42B1 GLN 38 HG2 0.24 0.02 -0.15 -0.04 2.40 2.46 2a42B1 GLN 38 HG3 -0.01 0.02 -0.53 -0.04 2.39 1.83 2a42B1 GLN 38 HE21 -0.02 -0.06 -0.22 -0.04 6.97 6.62 2a42B1 GLN 38 HE22 -0.03 0.12 -0.37 -0.04 7.69 7.38 2a42B1 GLU 39 H -0.05 0.19 0.17 -0.55 8.60 8.37 2a42B1 GLU 39 HA 0.03 0.04 0.31 -0.75 4.29 3.91 2a42B1 GLU 39 HB2 -0.10 -0.07 -0.10 -0.04 2.09 1.79 2a42B1 GLU 39 HB3 -0.06 0.33 0.21 -0.04 1.99 2.43 2a42B1 GLU 39 HG2 0.06 -0.08 0.31 -0.04 2.34 2.58 2a42B1 GLU 39 HG3 0.12 0.06 0.11 -0.04 2.34 2.59 2a42B1 VAL 40 H -0.06 0.28 -0.01 -0.55 8.24 7.90 2a42B1 VAL 40 HA 0.22 0.20 0.65 -0.75 4.13 4.44 2a42B1 VAL 40 HB -0.03 -0.01 0.13 -0.04 2.12 2.17 2a42B1 VAL 40 HG13 0.17 -0.02 -0.20 -0.04 0.97 0.87 2a42B1 VAL 40 HG23 -0.22 0.01 -0.21 -0.04 0.95 0.49 2a42B1 ARG 41 H 0.09 0.89 0.20 -0.55 8.46 9.10 2a42B1 ARG 41 HA -0.07 0.17 0.77 -0.75 4.34 4.45 2a42B1 ARG 41 HB2 0.00 0.01 0.15 -0.04 1.90 2.01 2a42B1 ARG 41 HB3 -0.05 -0.03 0.11 -0.04 1.80 1.80 2a42B1 ARG 41 HG2 -0.03 -0.07 -0.49 -0.04 1.67 1.04 2a42B1 ARG 41 HG3 0.03 -0.07 0.02 -0.04 1.67 1.61 2a42B1 ARG 41 HD2 -0.33 0.39 0.11 -0.04 3.22 3.35 2a42B1 ARG 41 HD3 -0.31 -0.08 -0.09 -0.04 3.22 2.71 2a42B1 ASP 42 H -0.02 0.33 -0.15 -0.55 8.40 8.02 2a42B1 ASP 42 HA 0.01 0.00 0.82 -0.75 4.63 4.70 2a42B1 ASP 42 HB2 0.10 0.14 -0.35 -0.04 2.71 2.55 2a42B1 ASP 42 HB3 0.05 0.15 0.05 -0.04 2.70 2.91 2a42B1 SER 43 H 0.04 0.18 0.13 -0.55 8.46 8.26 2a42B1 SER 43 HA -0.04 0.14 0.22 -0.75 4.49 4.05 2a42B1 SER 43 HB2 -0.03 0.11 0.08 -0.04 3.95 4.07 2a42B1 SER 43 HB3 0.03 0.03 0.12 -0.04 3.93 4.07 2a42B1 HIS 44 H 0.17 -0.12 -0.17 -0.55 8.41 7.75 2a42B1 HIS 44 HA -0.01 0.35 0.87 -0.75 4.63 5.09 2a42B1 HIS 44 HB2 -0.02 -0.13 0.06 -0.04 3.26 3.13 2a42B1 HIS 44 HB3 -0.01 0.09 0.16 -0.04 3.20 3.40 2a42B1 HIS 44 HD2 -0.01 0.04 0.01 -0.04 6.97 6.97 2a42B1 HIS 44 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 2a42B1 LEU 45 H 0.03 0.38 -0.30 -0.55 8.37 7.93 2a42B1 LEU 45 HA 0.02 -0.01 0.25 -0.75 4.35 3.87 2a42B1 LEU 45 HB2 0.01 0.27 -0.12 -0.04 1.64 1.76 2a42B1 LEU 45 HB3 -0.03 -0.05 0.15 -0.04 1.64 1.67 2a42B1 LEU 45 HG 0.00 0.03 -0.17 -0.04 1.64 1.46 2a42B1 LEU 45 HD13 0.00 0.03 -0.08 -0.04 0.93 0.85 2a42B1 LEU 45 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 2a42B1 VAL 46 H 0.04 -0.05 -0.44 -0.55 8.24 7.24 2a42B1 VAL 46 HA -0.01 0.24 0.36 -0.75 4.13 3.97 2a42B1 VAL 46 HB -0.01 -0.15 0.05 -0.04 2.12 1.97 2a42B1 VAL 46 HG13 -0.04 0.03 -0.17 -0.04 0.97 0.75 2a42B1 VAL 46 HG23 -0.01 0.05 -0.05 -0.04 0.95 0.90 2a42B1 ALA 47 H -0.02 0.00 -0.13 -0.55 8.40 7.71 2a42B1 ALA 47 HA -0.07 0.14 0.40 -0.75 4.34 4.05 2a42B1 ALA 47 HB3 -0.27 0.01 -0.26 -0.04 1.41 0.84 2a42B1 VAL 48 H 0.10 0.01 -0.36 -0.55 8.24 7.44 2a42B1 VAL 48 HA 0.19 0.10 0.44 -0.75 4.13 4.11 2a42B1 VAL 48 HB -0.01 0.07 0.03 -0.04 2.12 2.18 2a42B1 VAL 48 HG13 -0.13 0.03 -0.16 -0.04 0.97 0.67 2a42B1 VAL 48 HG23 0.11 -0.01 -0.07 -0.04 0.95 0.94 2a42B1 GLY 49 H -0.02 0.56 -0.20 -0.55 8.43 8.23 2a42B1 GLY 49 HA2 -0.07 0.08 0.34 -0.51 4.01 3.85 2a42B1 GLY 49 HA3 -0.04 0.10 0.29 -0.51 4.01 3.85 2a42B1 LYS 50 H -0.01 0.38 -0.24 -0.55 8.42 7.99 2a42B1 LYS 50 HA -0.10 0.00 0.45 -0.75 4.32 3.92 2a42B1 LYS 50 HB2 -0.05 0.00 0.06 -0.04 1.87 1.84 2a42B1 LYS 50 HB3 0.01 0.00 0.04 -0.04 1.79 1.80 2a42B1 LYS 50 HG2 0.01 0.03 -0.13 -0.04 1.46 1.33 2a42B1 LYS 50 HG3 -0.22 -0.01 0.03 -0.04 1.46 1.22 2a42B1 LYS 50 HD2 -0.01 0.00 -0.21 -0.04 1.69 1.43 2a42B1 LYS 50 HD3 0.01 0.07 -0.09 -0.04 1.68 1.63 2a42B1 LYS 50 HE2 -0.08 0.02 -0.04 -0.04 2.99 2.85 2a42B1 LYS 50 HE3 -0.07 0.01 -0.05 -0.04 2.99 2.84 2a42B1 LEU 51 H 0.11 0.54 -0.16 -0.55 8.37 8.31 2a42B1 LEU 51 HA 0.25 0.05 0.49 -0.75 4.35 4.39 2a42B1 LEU 51 HB2 0.33 -0.03 0.08 -0.04 1.64 1.98 2a42B1 LEU 51 HB3 0.16 0.09 0.13 -0.04 1.64 1.98 2a42B1 LEU 51 HG 0.04 0.05 -0.25 -0.04 1.64 1.44 2a42B1 LEU 51 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.94 2a42B1 LEU 51 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 2a42B1 LEU 52 H 0.03 0.55 -0.17 -0.55 8.37 8.24 2a42B1 LEU 52 HA 0.05 0.04 0.38 -0.75 4.35 4.07 2a42B1 LEU 52 HB2 -0.02 0.04 0.09 -0.04 1.64 1.71 2a42B1 LEU 52 HB3 0.04 0.04 -0.02 -0.04 1.64 1.66 2a42B1 LEU 52 HG 0.00 -0.05 -0.06 -0.04 1.64 1.50 2a42B1 LEU 52 HD13 -0.23 -0.02 -0.13 -0.04 0.93 0.50 2a42B1 LEU 52 HD23 0.15 0.02 -0.14 -0.04 0.89 0.87 2a42B1 ASP 53 H -0.02 0.42 -0.25 -0.55 8.40 8.00 2a42B1 ASP 53 HA -0.02 0.07 0.35 -0.75 4.63 4.27 2a42B1 ASP 53 HB2 -0.20 0.03 0.16 -0.04 2.71 2.66 2a42B1 ASP 53 HB3 -0.17 -0.03 -0.05 -0.04 2.70 2.41 2a42B1 TYR 54 H 0.01 0.45 -0.18 -0.55 8.29 8.01 2a42B1 TYR 54 HA 0.00 0.01 0.46 -0.75 4.56 4.28 2a42B1 TYR 54 HB2 0.00 0.14 0.16 -0.04 3.06 3.32 2a42B1 TYR 54 HB3 -0.00 -0.03 -0.09 -0.04 2.98 2.81 2a42B1 TYR 54 HD2 -0.00 0.01 -0.01 -0.04 7.15 7.11 2a42B1 TYR 54 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.76 2a42B1 LEU 55 H 0.12 0.50 -0.15 -0.55 8.37 8.30 2a42B1 LEU 55 HA 0.09 0.03 0.40 -0.75 4.35 4.11 2a42B1 LEU 55 HB2 0.06 0.05 0.10 -0.04 1.64 1.81 2a42B1 LEU 55 HB3 0.10 -0.03 -0.02 -0.04 1.64 1.65 2a42B1 LEU 55 HG -0.02 0.08 -0.01 -0.04 1.64 1.66 2a42B1 LEU 55 HD13 -0.34 -0.03 -0.16 -0.04 0.93 0.35 2a42B1 LEU 55 HD23 -0.24 -0.00 -0.06 -0.04 0.89 0.55 2a42B1 ASN 56 H 0.09 0.46 -0.36 -0.55 8.53 8.17 2a42B1 ASN 56 HA 0.10 0.17 0.70 -0.75 4.76 4.98 2a42B1 ASN 56 HB2 0.07 0.13 0.08 -0.04 2.88 3.11 2a42B1 ASN 56 HB3 0.07 -0.07 0.18 -0.04 2.79 2.93 2a42B1 ASN 56 HD21 0.18 0.39 0.13 -0.04 7.03 7.69 2a42B1 ASN 56 HD22 0.10 -0.08 0.03 -0.04 7.74 7.75 2a42B1 GLN 57 H 0.07 0.27 -0.42 -0.55 8.47 7.85 2a42B1 GLN 57 HA 0.02 0.04 0.33 -0.75 4.36 4.00 2a42B1 GLN 57 HB2 0.03 -0.10 0.04 -0.04 2.15 2.08 2a42B1 GLN 57 HB3 0.04 0.14 0.16 -0.04 2.02 2.31 2a42B1 GLN 57 HG2 0.07 0.02 0.04 -0.04 2.40 2.49 2a42B1 GLN 57 HG3 0.05 -0.07 -0.14 -0.04 2.39 2.18 2a42B1 GLN 57 HE21 0.13 -0.13 0.02 -0.04 6.97 6.95 2a42B1 GLN 57 HE22 0.08 0.04 0.05 -0.04 7.69 7.81 2a42B1 ASP 58 H 0.05 0.09 -0.22 -0.55 8.40 7.78 2a42B1 ASP 58 HA 0.02 0.14 0.77 -0.75 4.63 4.81 2a42B1 ASP 58 HB2 0.04 -0.04 0.14 -0.04 2.71 2.81 2a42B1 ASP 58 HB3 0.02 -0.01 0.03 -0.04 2.70 2.70 2a42B1 ASP 59 H 0.04 0.10 0.03 -0.55 8.40 8.03 2a42B1 ASP 59 HA 0.03 0.20 0.75 -0.75 4.63 4.85 2a42B1 ASP 59 HB2 0.02 0.01 0.05 -0.04 2.71 2.75 2a42B1 ASP 59 HB3 0.03 0.00 0.15 -0.04 2.70 2.84 2a42B1 PRO 60 HA 0.05 0.29 0.38 -0.51 4.44 4.65 2a42B1 PRO 60 HB2 0.04 -0.02 0.04 -0.04 2.28 2.29 2a42B1 PRO 60 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 2a42B1 PRO 60 HG2 0.03 -0.02 0.05 -0.04 2.03 2.05 2a42B1 PRO 60 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 2a42B1 PRO 60 HD2 0.03 0.01 0.23 -0.04 3.68 3.91 2a42B1 PRO 60 HD3 0.03 0.31 0.20 -0.04 3.65 4.14 2a42B1 ASN 61 H 0.05 0.04 -0.45 -0.55 8.53 7.62 2a42B1 ASN 61 HA 0.18 0.32 0.96 -0.75 4.76 5.46 2a42B1 ASN 61 HB2 0.05 -0.02 0.02 -0.04 2.88 2.88 2a42B1 ASN 61 HB3 0.09 0.00 0.11 -0.04 2.79 2.96 2a42B1 ASN 61 HD21 0.10 -0.03 -0.07 -0.04 7.03 6.98 2a42B1 ASN 61 HD22 0.57 0.04 -0.03 -0.04 7.74 8.28 2a42B1 THR 62 H 0.07 0.43 -0.24 -0.55 8.28 7.99 2a42B1 THR 62 HA -0.06 -0.02 0.45 -0.75 4.39 4.01 2a42B1 THR 62 HB 0.20 0.08 0.04 -0.04 4.32 4.59 2a42B1 THR 62 HG23 0.06 -0.01 0.00 -0.04 1.22 1.23 2a42B1 TYR 63 H 0.21 0.18 -0.10 -0.55 8.29 8.03 2a42B1 TYR 63 HA -0.09 0.33 0.92 -0.75 4.56 4.97 2a42B1 TYR 63 HB2 0.05 -0.09 -0.04 -0.04 3.06 2.94 2a42B1 TYR 63 HB3 0.03 0.01 -0.08 -0.04 2.98 2.90 2a42B1 TYR 63 HD2 0.05 -0.09 -0.31 -0.04 7.15 6.76 2a42B1 TYR 63 HE2 0.07 0.02 -0.19 -0.04 6.85 6.70 2a42B1 HIS 64 H -0.39 0.71 0.38 -0.55 8.41 8.57 2a42B1 HIS 64 HA -0.07 0.15 0.83 -0.75 4.63 4.79 2a42B1 HIS 64 HB2 -1.38 0.02 0.08 -0.04 3.26 1.94 2a42B1 HIS 64 HB3 -0.37 -0.04 0.15 -0.04 3.20 2.91 2a42B1 HIS 64 HD2 -0.08 0.14 -0.56 -0.04 6.97 6.43 2a42B1 HIS 64 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.68 2a42B1 TYR 65 H -0.22 0.19 0.20 -0.55 8.29 7.91 2a42B1 TYR 65 HA 0.21 0.40 1.22 -0.75 4.56 5.64 2a42B1 TYR 65 HB2 0.14 0.01 0.01 -0.04 3.06 3.17 2a42B1 TYR 65 HB3 0.09 0.01 -0.18 -0.04 2.98 2.86 2a42B1 TYR 65 HD2 0.06 -0.02 -0.18 -0.04 7.15 6.97 2a42B1 TYR 65 HE2 0.02 0.01 -0.04 -0.04 6.85 6.81 2a42B1 VAL 66 H 0.44 0.68 0.32 -0.55 8.24 9.14 2a42B1 VAL 66 HA 0.13 0.11 0.53 -0.75 4.13 4.15 2a42B1 VAL 66 HB 0.27 -0.07 0.11 -0.04 2.12 2.40 2a42B1 VAL 66 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.85 2a42B1 VAL 66 HG23 0.05 0.02 -0.15 -0.04 0.95 0.83 2a42B1 VAL 67 H 0.27 0.25 0.12 -0.55 8.24 8.33 2a42B1 VAL 67 HA 0.25 0.28 1.18 -0.75 4.13 5.07 2a42B1 VAL 67 HB 0.22 -0.04 -0.11 -0.04 2.12 2.15 2a42B1 VAL 67 HG13 0.21 -0.01 -0.07 -0.04 0.97 1.06 2a42B1 VAL 67 HG23 0.08 0.07 0.03 -0.04 0.95 1.09 2a42B1 SER 68 H 0.16 0.47 0.33 -0.55 8.46 8.88 2a42B1 SER 68 HA 0.12 0.13 0.88 -0.75 4.49 4.86 2a42B1 SER 68 HB2 0.12 0.03 0.21 -0.04 3.95 4.26 2a42B1 SER 68 HB3 0.23 -0.06 0.17 -0.04 3.93 4.23 2a42B1 GLU 69 H 0.06 0.07 0.13 -0.55 8.60 8.31 2a42B1 GLU 69 HA 0.01 0.12 0.67 -0.75 4.29 4.33 2a42B1 GLU 69 HB2 0.02 -0.01 0.00 -0.04 2.09 2.06 2a42B1 GLU 69 HB3 0.00 0.09 0.12 -0.04 1.99 2.15 2a42B1 GLU 69 HG2 0.04 -0.06 0.08 -0.04 2.34 2.36 2a42B1 GLU 69 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 2a42B1 PRO 70 HA -0.07 0.05 0.26 -0.51 4.44 4.16 2a42B1 PRO 70 HB2 -0.06 0.05 -0.02 -0.04 2.28 2.22 2a42B1 PRO 70 HB3 -0.08 -0.04 -0.10 -0.04 2.02 1.76 2a42B1 PRO 70 HG2 -0.06 0.05 0.05 -0.04 2.03 2.03 2a42B1 PRO 70 HG3 -0.05 0.02 -0.02 -0.04 2.03 1.93 2a42B1 PRO 70 HD2 -0.03 0.11 0.18 -0.04 3.68 3.90 2a42B1 PRO 70 HD3 -0.02 0.12 0.19 -0.04 3.65 3.89 2a42B1 LEU 71 H -0.11 0.50 0.35 -0.55 8.37 8.56 2a42B1 LEU 71 HA -0.02 0.18 0.91 -0.75 4.35 4.67 2a42B1 LEU 71 HB2 -0.14 -0.01 0.18 -0.04 1.64 1.62 2a42B1 LEU 71 HB3 -0.02 -0.08 0.11 -0.04 1.64 1.62 2a42B1 LEU 71 HG -0.06 0.22 0.03 -0.04 1.64 1.79 2a42B1 LEU 71 HD13 0.00 -0.04 -0.04 -0.04 0.93 0.81 2a42B1 LEU 71 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 2a42B1 GLY 72 H -0.00 0.31 0.28 -0.55 8.43 8.47 2a42B1 GLY 72 HA2 0.02 0.02 0.35 -0.51 4.01 3.88 2a42B1 GLY 72 HA3 0.01 0.27 0.63 -0.51 4.01 4.41 2a42B1 ARG 73 H 0.03 0.04 0.20 -0.55 8.46 8.18 2a42B1 ARG 73 HA 0.02 0.15 0.62 -0.75 4.34 4.38 2a42B1 ARG 73 HB2 0.02 -0.09 0.12 -0.04 1.90 1.91 2a42B1 ARG 73 HB3 0.01 0.03 0.07 -0.04 1.80 1.87 2a42B1 ARG 73 HG2 0.03 0.03 0.12 -0.04 1.67 1.81 2a42B1 ARG 73 HG3 0.01 -0.11 0.08 -0.04 1.67 1.61 2a42B1 ARG 73 HD2 0.01 -0.06 0.02 -0.04 3.22 3.15 2a42B1 ARG 73 HD3 0.01 -0.00 0.06 -0.04 3.22 3.25 2a42B1 ASN 74 H 0.04 0.09 -0.21 -0.55 8.53 7.91 2a42B1 ASN 74 HA 0.02 0.23 0.73 -0.75 4.76 4.98 2a42B1 ASN 74 HB2 0.03 -0.09 0.17 -0.04 2.88 2.94 2a42B1 ASN 74 HB3 0.02 0.06 -0.09 -0.04 2.79 2.75 2a42B1 ASN 74 HD21 0.10 0.04 0.02 -0.04 7.03 7.15 2a42B1 ASN 74 HD22 0.05 0.05 0.05 -0.04 7.74 7.84 2a42B1 SER 75 H 0.04 0.11 0.10 -0.55 8.46 8.16 2a42B1 SER 75 HA 0.01 0.14 0.21 -0.75 4.49 4.11 2a42B1 SER 75 HB2 0.02 0.03 0.06 -0.04 3.95 4.02 2a42B1 SER 75 HB3 0.03 0.01 0.11 -0.04 3.93 4.03 2a42B1 TYR 76 H 0.15 -0.02 -0.19 -0.55 8.29 7.67 2a42B1 TYR 76 HA -0.01 0.06 0.58 -0.75 4.56 4.44 2a42B1 TYR 76 HB2 -0.01 -0.02 0.07 -0.04 3.06 3.06 2a42B1 TYR 76 HB3 -0.02 -0.07 0.10 -0.04 2.98 2.96 2a42B1 TYR 76 HD2 -0.02 -0.03 -0.06 -0.04 7.15 7.00 2a42B1 TYR 76 HE2 -0.00 -0.02 -0.07 -0.04 6.85 6.71 2a42B1 LYS 77 H -0.34 0.15 0.23 -0.55 8.42 7.90 2a42B1 LYS 77 HA -0.17 0.41 0.80 -0.75 4.32 4.60 2a42B1 LYS 77 HB2 -0.13 -0.08 -0.04 -0.04 1.87 1.58 2a42B1 LYS 77 HB3 -0.11 -0.12 -0.26 -0.04 1.79 1.26 2a42B1 LYS 77 HG2 -0.05 0.10 -0.78 -0.04 1.46 0.69 2a42B1 LYS 77 HG3 -0.05 0.09 -0.23 -0.04 1.46 1.23 2a42B1 LYS 77 HD2 -0.04 -0.05 -0.22 -0.04 1.69 1.33 2a42B1 LYS 77 HD3 -0.04 -0.03 -0.48 -0.04 1.68 1.09 2a42B1 LYS 77 HE2 -0.02 -0.08 -0.15 -0.04 2.99 2.70 2a42B1 LYS 77 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.81 2a42B1 GLU 78 H -0.18 0.62 0.42 -0.55 8.60 8.91 2a42B1 GLU 78 HA -0.18 0.27 0.85 -0.75 4.29 4.47 2a42B1 GLU 78 HB2 -0.16 0.02 0.01 -0.04 2.09 1.92 2a42B1 GLU 78 HB3 -0.12 -0.12 0.05 -0.04 1.99 1.77 2a42B1 GLU 78 HG2 -0.16 0.04 -0.16 -0.04 2.34 2.02 2a42B1 GLU 78 HG3 -0.26 0.02 -0.35 -0.04 2.34 1.71 2a42B1 ARG 79 H -0.10 0.54 0.33 -0.55 8.46 8.68 2a42B1 ARG 79 HA -0.15 0.29 0.99 -0.75 4.34 4.71 2a42B1 ARG 79 HB2 -0.02 -0.11 -0.02 -0.04 1.90 1.70 2a42B1 ARG 79 HB3 0.01 0.11 0.04 -0.04 1.80 1.92 2a42B1 ARG 79 HG2 -0.03 0.08 -0.62 -0.04 1.67 1.05 2a42B1 ARG 79 HG3 -0.05 -0.09 -0.16 -0.04 1.67 1.33 2a42B1 ARG 79 HD2 0.02 -0.16 -0.08 -0.04 3.22 2.96 2a42B1 ARG 79 HD3 0.02 0.27 -0.03 -0.04 3.22 3.43 2a42B1 TYR 80 H -0.01 0.19 0.22 -0.55 8.29 8.15 2a42B1 TYR 80 HA -0.08 0.17 0.88 -0.75 4.56 4.79 2a42B1 TYR 80 HB2 0.06 -0.03 0.13 -0.04 3.06 3.19 2a42B1 TYR 80 HB3 -0.09 0.05 -0.02 -0.04 2.98 2.88 2a42B1 TYR 80 HD2 -0.01 0.04 -0.00 -0.04 7.15 7.14 2a42B1 TYR 80 HE2 0.03 0.11 -0.32 -0.04 6.85 6.62 2a42B1 LEU 81 H -0.04 0.64 0.28 -0.55 8.37 8.71 2a42B1 LEU 81 HA 0.16 0.28 1.11 -0.75 4.35 5.15 2a42B1 LEU 81 HB2 -0.01 -0.06 -0.09 -0.04 1.64 1.44 2a42B1 LEU 81 HB3 -0.11 -0.01 0.15 -0.04 1.64 1.63 2a42B1 LEU 81 HG 0.04 0.02 -0.42 -0.04 1.64 1.24 2a42B1 LEU 81 HD13 0.14 0.05 -0.07 -0.04 0.93 1.01 2a42B1 LEU 81 HD23 -0.12 -0.03 -0.10 -0.04 0.89 0.60 2a42B1 PHE 82 H 0.47 0.69 0.33 -0.55 8.34 9.27 2a42B1 PHE 82 HA 0.17 0.29 1.14 -0.75 4.62 5.46 2a42B1 PHE 82 HB2 0.26 -0.08 0.13 -0.04 3.15 3.43 2a42B1 PHE 82 HB3 0.34 0.08 -0.09 -0.04 3.06 3.35 2a42B1 PHE 82 HD2 0.18 0.06 -0.14 -0.04 7.28 7.34 2a42B1 PHE 82 HE2 0.06 -0.04 -0.17 -0.04 7.38 7.19 2a42B1 PHE 82 HZ -0.04 0.06 -0.18 -0.04 7.32 7.13 2a42B1 LEU 83 H 0.27 0.66 0.33 -0.55 8.37 9.08 2a42B1 LEU 83 HA 0.34 0.32 0.95 -0.75 4.35 5.21 2a42B1 LEU 83 HB2 0.15 -0.03 0.09 -0.04 1.64 1.81 2a42B1 LEU 83 HB3 0.18 0.07 -0.01 -0.04 1.64 1.84 2a42B1 LEU 83 HG 0.10 -0.11 -0.33 -0.04 1.64 1.26 2a42B1 LEU 83 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.69 2a42B1 LEU 83 HD23 0.12 0.02 -0.09 -0.04 0.89 0.90 2a42B1 PHE 84 H 0.10 0.58 0.28 -0.55 8.34 8.74 2a42B1 PHE 84 HA 0.20 0.36 0.85 -0.75 4.62 5.27 2a42B1 PHE 84 HB2 0.11 0.08 0.05 -0.04 3.15 3.35 2a42B1 PHE 84 HB3 0.27 -0.08 -0.24 -0.04 3.06 2.97 2a42B1 PHE 84 HD2 0.17 0.06 -0.47 -0.04 7.28 7.00 2a42B1 PHE 84 HE2 0.04 0.07 -0.21 -0.04 7.38 7.24 2a42B1 PHE 84 HZ 0.09 0.00 -0.04 -0.04 7.32 7.32 2a42B1 ARG 85 H 0.06 0.54 0.35 -0.55 8.46 8.85 2a42B1 ARG 85 HA -0.39 0.39 1.07 -0.75 4.34 4.66 2a42B1 ARG 85 HB2 -0.11 -0.16 0.33 -0.04 1.90 1.92 2a42B1 ARG 85 HB3 -0.25 0.03 0.23 -0.04 1.80 1.77 2a42B1 ARG 85 HG2 -1.14 0.09 0.06 -0.04 1.67 0.64 2a42B1 ARG 85 HG3 -0.26 0.06 0.25 -0.04 1.67 1.68 2a42B1 ARG 85 HD2 -0.10 -0.11 0.08 -0.04 3.22 3.05 2a42B1 ARG 85 HD3 -0.20 -0.06 0.08 -0.04 3.22 3.00 2a42B1 PRO 86 HA 0.16 0.35 0.46 -0.51 4.44 4.89 2a42B1 PRO 86 HB2 -0.26 -0.01 0.01 -0.04 2.28 1.99 2a42B1 PRO 86 HB3 -0.71 -0.05 0.11 -0.04 2.02 1.33 2a42B1 PRO 86 HG2 -0.30 0.03 0.06 -0.04 2.03 1.79 2a42B1 PRO 86 HG3 -1.07 0.00 -0.00 -0.04 2.03 0.92 2a42B1 PRO 86 HD2 -0.34 0.41 0.22 -0.04 3.68 3.92 2a42B1 PRO 86 HD3 -0.66 0.04 0.18 -0.04 3.65 3.18 2a42B1 ASN 87 H -0.09 0.13 -0.28 -0.55 8.53 7.75 2a42B1 ASN 87 HA 0.01 0.13 0.72 -0.75 4.76 4.87 2a42B1 ASN 87 HB2 0.01 -0.01 0.07 -0.04 2.88 2.90 2a42B1 ASN 87 HB3 -0.03 -0.01 0.06 -0.04 2.79 2.77 2a42B1 ASN 87 HD21 -0.05 0.02 -0.03 -0.04 7.03 6.94 2a42B1 ASN 87 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.60 2a42B1 LYS 88 H 0.03 0.39 -0.12 -0.55 8.42 8.17 2a42B1 LYS 88 HA 0.07 0.10 0.81 -0.75 4.32 4.55 2a42B1 LYS 88 HB2 0.04 0.10 0.24 -0.04 1.87 2.21 2a42B1 LYS 88 HB3 0.02 -0.05 0.09 -0.04 1.79 1.80 2a42B1 LYS 88 HG2 -0.03 -0.09 0.00 -0.04 1.46 1.31 2a42B1 LYS 88 HG3 -0.02 0.01 0.09 -0.04 1.46 1.50 2a42B1 LYS 88 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 2a42B1 LYS 88 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.52 2a42B1 LYS 88 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 2a42B1 LYS 88 HE3 -0.02 0.00 0.05 -0.04 2.99 2.98 2a42B1 VAL 89 H 0.13 0.49 0.22 -0.55 8.24 8.52 2a42B1 VAL 89 HA 0.11 0.23 0.96 -0.75 4.13 4.67 2a42B1 VAL 89 HB 0.04 0.02 0.01 -0.04 2.12 2.15 2a42B1 VAL 89 HG13 0.01 -0.03 -0.26 -0.04 0.97 0.65 2a42B1 VAL 89 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.73 2a42B1 SER 90 H 0.00 0.52 0.31 -0.55 8.46 8.75 2a42B1 SER 90 HA 0.05 0.14 0.86 -0.75 4.49 4.79 2a42B1 SER 90 HB2 -0.07 -0.07 0.03 -0.04 3.95 3.80 2a42B1 SER 90 HB3 -0.05 0.05 -0.00 -0.04 3.93 3.89 2a42B1 VAL 91 H -0.20 0.17 0.12 -0.55 8.24 7.77 2a42B1 VAL 91 HA -0.66 0.24 0.95 -0.75 4.13 3.92 2a42B1 VAL 91 HB -0.23 0.00 0.12 -0.04 2.12 1.96 2a42B1 VAL 91 HG13 -0.35 0.01 -0.18 -0.04 0.97 0.40 2a42B1 VAL 91 HG23 -1.10 0.00 -0.11 -0.04 0.95 -0.31 2a42B1 LEU 92 H -0.48 0.71 0.37 -0.55 8.37 8.42 2a42B1 LEU 92 HA -0.21 0.15 0.68 -0.75 4.35 4.22 2a42B1 LEU 92 HB2 -0.45 -0.01 -0.04 -0.04 1.64 1.10 2a42B1 LEU 92 HB3 -0.30 -0.01 -0.00 -0.04 1.64 1.29 2a42B1 LEU 92 HG -0.26 -0.01 -0.19 -0.04 1.64 1.14 2a42B1 LEU 92 HD13 -0.21 -0.00 -0.13 -0.04 0.93 0.54 2a42B1 LEU 92 HD23 -0.15 0.01 -0.15 -0.04 0.89 0.56 2a42B1 ASP 93 H -0.43 0.24 0.23 -0.55 8.40 7.89 2a42B1 ASP 93 HA -0.12 0.10 0.55 -0.75 4.63 4.40 2a42B1 ASP 93 HB2 -0.35 0.18 -0.51 -0.04 2.71 1.99 2a42B1 ASP 93 HB3 -0.70 -0.08 -0.12 -0.04 2.70 1.76 2a42B1 THR 94 H 0.10 0.32 0.24 -0.55 8.28 8.39 2a42B1 THR 94 HA 0.13 0.27 0.91 -0.75 4.39 4.94 2a42B1 THR 94 HB -0.04 0.01 0.13 -0.04 4.32 4.37 2a42B1 THR 94 HG23 -0.19 -0.01 -0.15 -0.04 1.22 0.83 2a42B1 TYR 95 H -0.01 0.62 0.38 -0.55 8.29 8.74 2a42B1 TYR 95 HA 0.04 0.08 0.30 -0.75 4.56 4.23 2a42B1 TYR 95 HB2 -0.02 -0.01 0.14 -0.04 3.06 3.13 2a42B1 TYR 95 HB3 0.05 0.18 -0.02 -0.04 2.98 3.15 2a42B1 TYR 95 HD2 -0.07 0.07 -0.43 -0.04 7.15 6.67 2a42B1 TYR 95 HE2 -0.90 -0.04 -0.20 -0.04 6.85 5.67 2a42B1 GLN 96 H 0.19 0.20 0.14 -0.55 8.47 8.45 2a42B1 GLN 96 HA -0.01 0.00 1.02 -0.75 4.36 4.61 2a42B1 GLN 96 HB2 0.08 0.00 0.02 -0.04 2.15 2.22 2a42B1 GLN 96 HB3 0.09 -0.03 0.11 -0.04 2.02 2.15 2a42B1 GLN 96 HG2 0.08 0.10 -0.25 -0.04 2.40 2.29 2a42B1 GLN 96 HG3 0.09 0.00 -0.13 -0.04 2.39 2.31 2a42B1 GLN 96 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.94 2a42B1 GLN 96 HE22 0.06 0.03 -0.04 -0.04 7.69 7.71 2a42B1 TYR 97 H 0.05 0.69 0.14 -0.55 8.29 8.62 2a42B1 TYR 97 HA 0.18 -0.02 0.31 -0.75 4.56 4.28 2a42B1 TYR 97 HB2 -0.12 0.05 0.06 -0.04 3.06 3.01 2a42B1 TYR 97 HB3 -0.08 -0.01 0.06 -0.04 2.98 2.91 2a42B1 TYR 97 HD2 0.14 0.03 -0.11 -0.04 7.15 7.17 2a42B1 TYR 97 HE2 0.17 0.05 -0.11 -0.04 6.85 6.93 2a42B1 ASP 98 H -0.41 -0.00 0.15 -0.55 8.40 7.59 2a42B1 ASP 98 HA -0.14 0.17 0.53 -0.75 4.63 4.44 2a42B1 ASP 98 HB2 -0.07 0.00 0.23 -0.04 2.71 2.83 2a42B1 ASP 98 HB3 -0.03 0.07 -0.13 -0.04 2.70 2.56 2a42B1 ASP 99 H -1.00 -0.07 -0.03 -0.55 8.40 6.75 2a42B1 ASP 99 HA -0.27 0.04 0.19 -0.75 4.63 3.84 2a42B1 ASP 99 HB2 -0.12 -0.03 0.03 -0.04 2.71 2.55 2a42B1 ASP 99 HB3 -0.16 0.11 0.05 -0.04 2.70 2.66 2a42B1 GLY 105 HA2 0.11 -0.06 0.14 -0.51 4.01 3.69 2a42B1 GLY 105 HA3 0.08 0.12 0.20 -0.51 4.01 3.90 2a42B1 ASN 106 H 0.06 0.24 0.13 -0.55 8.53 8.41 2a42B1 ASN 106 HA 0.10 0.37 0.50 -0.75 4.76 4.98 2a42B1 ASN 106 HB2 0.04 0.01 0.12 -0.04 2.88 3.01 2a42B1 ASN 106 HB3 0.03 -0.02 0.06 -0.04 2.79 2.83 2a42B1 ASN 106 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 2a42B1 ASN 106 HD22 0.03 -0.00 0.06 -0.04 7.74 7.79 2a42B1 ASP 107 H 0.04 0.14 -0.48 -0.55 8.40 7.56 2a42B1 ASP 107 HA 0.00 0.11 0.65 -0.75 4.63 4.63 2a42B1 ASP 107 HB2 0.02 0.02 0.02 -0.04 2.71 2.73 2a42B1 ASP 107 HB3 -0.00 -0.00 -0.03 -0.04 2.70 2.63 2a42B1 SER 108 H 0.06 0.34 -0.16 -0.55 8.46 8.16 2a42B1 SER 108 HA -0.18 0.16 0.67 -0.75 4.49 4.38 2a42B1 SER 108 HB2 0.12 0.05 0.03 -0.04 3.95 4.12 2a42B1 SER 108 HB3 -0.61 -0.04 -0.07 -0.04 3.93 3.17 2a42B1 PHE 109 H 0.17 0.56 0.06 -0.55 8.34 8.58 2a42B1 PHE 109 HA 0.01 0.13 0.79 -0.75 4.62 4.79 2a42B1 PHE 109 HB2 0.09 0.04 -0.24 -0.04 3.15 3.00 2a42B1 PHE 109 HB3 0.05 -0.07 -0.32 -0.04 3.06 2.69 2a42B1 PHE 109 HD2 0.09 -0.03 -0.11 -0.04 7.28 7.19 2a42B1 PHE 109 HE2 -0.15 0.05 -0.12 -0.04 7.38 7.12 2a42B1 PHE 109 HZ -0.18 -0.05 -0.42 -0.04 7.32 6.62 2a42B1 SER 110 H 0.11 0.07 0.06 -0.55 8.46 8.15 2a42B1 SER 110 HA 0.06 0.00 0.68 -0.75 4.49 4.47 2a42B1 SER 110 HB2 0.02 0.00 0.13 -0.04 3.95 4.06 2a42B1 SER 110 HB3 0.01 0.03 0.10 -0.04 3.93 4.02 2a42B1 ARG 111 H 0.13 0.10 -0.19 -0.55 8.46 7.95 2a42B1 ARG 111 HA 0.04 0.18 0.72 -0.75 4.34 4.53 2a42B1 ARG 111 HB2 0.05 0.03 0.08 -0.04 1.90 2.02 2a42B1 ARG 111 HB3 -0.19 0.04 -0.05 -0.04 1.80 1.56 2a42B1 ARG 111 HG2 -0.11 0.18 -0.15 -0.04 1.67 1.54 2a42B1 ARG 111 HG3 -0.03 -0.15 -0.46 -0.04 1.67 1.00 2a42B1 ARG 111 HD2 -0.17 -0.07 -0.06 -0.04 3.22 2.88 2a42B1 ARG 111 HD3 -0.06 0.01 -0.06 -0.04 3.22 3.06 2a42B1 GLU 112 H 0.13 0.18 -0.19 -0.55 8.60 8.16 2a42B1 GLU 112 HA 0.08 0.03 0.19 -0.75 4.29 3.84 2a42B1 GLU 112 HB2 0.12 -0.06 0.01 -0.04 2.09 2.12 2a42B1 GLU 112 HB3 0.16 0.25 -0.01 -0.04 1.99 2.35 2a42B1 GLU 112 HG2 0.13 0.03 -0.09 -0.04 2.34 2.37 2a42B1 GLU 112 HG3 0.19 0.04 -0.33 -0.04 2.34 2.20 2a42B1 PRO 113 HA -0.30 0.14 0.51 -0.51 4.44 4.27 2a42B1 PRO 113 HB2 -0.34 -0.12 0.05 -0.04 2.28 1.83 2a42B1 PRO 113 HB3 -0.35 0.14 0.05 -0.04 2.02 1.82 2a42B1 PRO 113 HG2 -1.22 -0.03 -0.01 -0.04 2.03 0.73 2a42B1 PRO 113 HG3 -0.74 0.06 0.08 -0.04 2.03 1.39 2a42B1 PRO 113 HD2 -0.51 0.04 0.11 -0.04 3.68 3.28 2a42B1 PRO 113 HD3 -0.92 0.08 0.10 -0.04 3.65 2.86 2a42B1 ALA 114 H -0.41 0.12 0.27 -0.55 8.40 7.83 2a42B1 ALA 114 HA -0.03 0.14 0.89 -0.75 4.34 4.59 2a42B1 ALA 114 HB3 0.20 -0.01 0.08 -0.04 1.41 1.63 2a42B1 VAL 115 H -0.25 0.66 0.34 -0.55 8.24 8.44 2a42B1 VAL 115 HA -0.12 0.35 1.09 -0.75 4.13 4.70 2a42B1 VAL 115 HB -1.16 -0.04 0.06 -0.04 2.12 0.94 2a42B1 VAL 115 HG13 -0.06 0.00 -0.24 -0.04 0.97 0.63 2a42B1 VAL 115 HG23 -0.45 -0.00 -0.24 -0.04 0.95 0.22 2a42B1 VAL 116 H -0.13 0.62 0.30 -0.55 8.24 8.49 2a42B1 VAL 116 HA -0.25 0.23 1.16 -0.75 4.13 4.51 2a42B1 VAL 116 HB -0.75 -0.03 0.08 -0.04 2.12 1.37 2a42B1 VAL 116 HG13 -1.34 0.01 -0.17 -0.04 0.97 -0.56 2a42B1 VAL 116 HG23 -0.84 -0.02 -0.19 -0.04 0.95 -0.14 2a42B1 LYS 117 H -0.52 0.71 0.32 -0.55 8.42 8.38 2a42B1 LYS 117 HA -0.39 0.17 0.94 -0.75 4.32 4.28 2a42B1 LYS 117 HB2 -1.88 -0.02 -0.03 -0.04 1.87 -0.10 2a42B1 LYS 117 HB3 -0.96 -0.10 0.15 -0.04 1.79 0.85 2a42B1 LYS 117 HG2 -0.49 0.08 -0.23 -0.04 1.46 0.78 2a42B1 LYS 117 HG3 -0.52 -0.01 -0.13 -0.04 1.46 0.76 2a42B1 LYS 117 HD2 -0.76 -0.07 -0.15 -0.04 1.69 0.67 2a42B1 LYS 117 HD3 -0.47 0.03 -0.13 -0.04 1.68 1.07 2a42B1 LYS 117 HE2 -0.72 0.02 -0.11 -0.04 2.99 2.14 2a42B1 LYS 117 HE3 -2.74 -0.05 -0.12 -0.04 2.99 0.04 2a42B1 PHE 118 H -0.39 0.76 0.37 -0.55 8.34 8.53 2a42B1 PHE 118 HA -0.43 0.30 1.17 -0.75 4.62 4.91 2a42B1 PHE 118 HB2 -1.22 -0.02 0.03 -0.04 3.15 1.90 2a42B1 PHE 118 HB3 -0.49 0.09 -0.06 -0.04 3.06 2.55 2a42B1 PHE 118 HD2 -0.51 0.06 -0.20 -0.04 7.28 6.60 2a42B1 PHE 118 HE2 -0.45 -0.03 -0.17 -0.04 7.38 6.69 2a42B1 PHE 118 HZ -0.22 -0.04 -0.17 -0.04 7.32 6.85 2a42B1 SER 119 H -0.15 0.49 0.31 -0.55 8.46 8.57 2a42B1 SER 119 HA -0.08 0.37 1.16 -0.75 4.49 5.19 2a42B1 SER 119 HB2 -0.03 0.02 0.06 -0.04 3.95 3.96 2a42B1 SER 119 HB3 -0.10 -0.04 0.09 -0.04 3.93 3.85 2a42B1 SER 120 H 0.06 0.54 0.17 -0.55 8.46 8.68 2a42B1 SER 120 HA 0.16 0.16 0.87 -0.75 4.49 4.92 2a42B1 SER 120 HB2 0.16 -0.04 -0.51 -0.04 3.95 3.52 2a42B1 SER 120 HB3 0.26 0.08 -0.14 -0.04 3.93 4.08 2a42B1 HIS 121 H 0.46 0.27 0.24 -0.55 8.41 8.84 2a42B1 HIS 121 HA 0.02 0.18 0.59 -0.75 4.63 4.67 2a42B1 HIS 121 HB2 0.00 -0.00 0.11 -0.04 3.26 3.33 2a42B1 HIS 121 HB3 0.00 -0.04 0.04 -0.04 3.20 3.15 2a42B1 HIS 121 HD2 -0.00 -0.05 -0.03 -0.04 6.97 6.85 2a42B1 HIS 121 HE1 0.00 0.25 -0.00 -0.04 7.75 7.95 2a42B1 SER 122 H -0.23 0.08 -0.02 -0.55 8.46 7.75 2a42B1 SER 122 HA -0.19 0.11 0.51 -0.75 4.49 4.16 2a42B1 SER 122 HB2 -0.14 0.01 0.14 -0.04 3.95 3.91 2a42B1 SER 122 HB3 -0.34 -0.01 0.13 -0.04 3.93 3.67 2a42B1 THR 123 H -0.00 0.25 -0.53 -0.55 8.28 7.45 2a42B1 THR 123 HA -0.02 0.29 0.77 -0.75 4.39 4.67 2a42B1 THR 123 HB -0.03 -0.22 -0.05 -0.04 4.32 3.98 2a42B1 THR 123 HG23 -0.02 -0.00 -0.30 -0.04 1.22 0.86 2a42B1 LYS 124 H -0.02 0.03 0.09 -0.55 8.42 7.97 2a42B1 LYS 124 HA 0.00 0.11 0.39 -0.75 4.32 4.06 2a42B1 LYS 124 HB2 -0.01 -0.06 0.05 -0.04 1.87 1.81 2a42B1 LYS 124 HB3 -0.00 -0.04 -0.04 -0.04 1.79 1.67 2a42B1 LYS 124 HG2 -0.01 0.06 0.03 -0.04 1.46 1.50 2a42B1 LYS 124 HG3 -0.01 0.02 0.07 -0.04 1.46 1.49 2a42B1 LYS 124 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.57 2a42B1 LYS 124 HD3 -0.01 0.00 0.00 -0.04 1.68 1.64 2a42B1 LYS 124 HE2 -0.01 -0.07 -0.14 -0.04 2.99 2.73 2a42B1 LYS 124 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.88 2a42B1 VAL 125 H -0.01 0.02 -0.15 -0.55 8.24 7.55 2a42B1 VAL 125 HA 0.05 -0.03 0.48 -0.75 4.13 3.87 2a42B1 VAL 125 HB 0.20 0.07 -0.49 -0.04 2.12 1.85 2a42B1 VAL 125 HG13 0.08 -0.04 -0.13 -0.04 0.97 0.84 2a42B1 VAL 125 HG23 -0.13 0.01 -0.12 -0.04 0.95 0.67 2a42B1 LYS 126 H 0.08 -0.03 0.17 -0.55 8.42 8.09 2a42B1 LYS 126 HA 0.09 0.51 0.73 -0.75 4.32 4.89 2a42B1 LYS 126 HB2 0.04 -0.08 0.15 -0.04 1.87 1.94 2a42B1 LYS 126 HB3 0.03 -0.05 -0.00 -0.04 1.79 1.73 2a42B1 LYS 126 HG2 0.03 -0.06 0.02 -0.04 1.46 1.41 2a42B1 LYS 126 HG3 0.04 -0.04 0.02 -0.04 1.46 1.44 2a42B1 LYS 126 HD2 0.06 0.22 -0.49 -0.04 1.69 1.44 2a42B1 LYS 126 HD3 0.04 0.09 -0.11 -0.04 1.68 1.66 2a42B1 LYS 126 HE2 0.03 -0.15 0.00 -0.04 2.99 2.84 2a42B1 LYS 126 HE3 0.06 -0.09 0.05 -0.04 2.99 2.96 2a42B1 GLU 127 H 0.10 0.06 0.19 -0.55 8.60 8.39 2a42B1 GLU 127 HA -0.04 0.45 1.00 -0.75 4.29 4.94 2a42B1 GLU 127 HB2 0.00 -0.09 0.09 -0.04 2.09 2.06 2a42B1 GLU 127 HB3 -0.08 0.02 -0.02 -0.04 1.99 1.86 2a42B1 GLU 127 HG2 -0.12 0.07 0.01 -0.04 2.34 2.26 2a42B1 GLU 127 HG3 -0.03 -0.04 -0.31 -0.04 2.34 1.92 2a42B1 PHE 128 H -0.27 0.63 0.31 -0.55 8.34 8.46 2a42B1 PHE 128 HA 0.07 0.18 0.70 -0.75 4.62 4.82 2a42B1 PHE 128 HB2 0.08 0.03 -0.06 -0.04 3.15 3.16 2a42B1 PHE 128 HB3 0.05 -0.04 -0.23 -0.04 3.06 2.79 2a42B1 PHE 128 HD2 0.06 0.02 -0.47 -0.04 7.28 6.85 2a42B1 PHE 128 HE2 -0.07 0.02 -0.26 -0.04 7.38 7.03 2a42B1 PHE 128 HZ -0.22 0.02 -0.21 -0.04 7.32 6.86 2a42B1 ALA 129 H 0.30 0.59 0.39 -0.55 8.40 9.15 2a42B1 ALA 129 HA 0.09 0.32 1.19 -0.75 4.34 5.19 2a42B1 ALA 129 HB3 0.36 -0.02 -0.06 -0.04 1.41 1.66 2a42B1 ILE 130 H 0.18 0.63 0.35 -0.55 8.25 8.86 2a42B1 ILE 130 HA 0.24 0.31 1.06 -0.75 4.18 5.03 2a42B1 ILE 130 HB 0.40 -0.06 0.09 -0.04 1.89 2.28 2a42B1 ILE 130 HG12 0.34 0.02 -0.09 -0.04 1.49 1.72 2a42B1 ILE 130 HG13 0.48 -0.01 -0.26 -0.04 1.21 1.37 2a42B1 ILE 130 HG23 0.32 -0.01 -0.23 -0.04 0.93 0.96 2a42B1 ILE 130 HD13 0.19 -0.00 -0.15 -0.04 0.88 0.89 2a42B1 VAL 131 H 0.13 0.83 0.34 -0.55 8.24 8.99 2a42B1 VAL 131 HA -0.01 0.22 1.00 -0.75 4.13 4.59 2a42B1 VAL 131 HB 0.03 -0.05 0.12 -0.04 2.12 2.18 2a42B1 VAL 131 HG13 -0.15 -0.01 -0.21 -0.04 0.97 0.56 2a42B1 VAL 131 HG23 0.02 -0.00 -0.20 -0.04 0.95 0.72 2a42B1 ALA 132 H -0.08 0.66 0.29 -0.55 8.40 8.72 2a42B1 ALA 132 HA -0.07 0.31 0.87 -0.75 4.34 4.70 2a42B1 ALA 132 HB3 -0.46 -0.05 0.05 -0.04 1.41 0.91 2a42B1 LEU 133 H 0.07 0.58 0.24 -0.55 8.37 8.71 2a42B1 LEU 133 HA -0.04 0.15 0.49 -0.75 4.35 4.19 2a42B1 LEU 133 HB2 -0.20 0.08 -0.16 -0.04 1.64 1.31 2a42B1 LEU 133 HB3 -0.05 -0.01 -0.13 -0.04 1.64 1.41 2a42B1 LEU 133 HG 0.07 -0.09 -0.64 -0.04 1.64 0.95 2a42B1 LEU 133 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.74 2a42B1 LEU 133 HD23 -0.20 -0.01 -0.24 -0.04 0.89 0.40 2a42B1 HIS 134 H 0.51 0.25 -0.04 -0.55 8.41 8.58 2a42B1 HIS 134 HA 0.16 0.23 0.83 -0.75 4.63 5.11 2a42B1 HIS 134 HB2 0.16 -0.09 0.06 -0.04 3.26 3.35 2a42B1 HIS 134 HB3 0.13 -0.01 0.13 -0.04 3.20 3.41 2a42B1 HIS 134 HD2 0.03 0.24 0.04 -0.04 6.97 7.24 2a42B1 HIS 134 HE1 0.04 -0.03 -0.04 -0.04 7.75 7.68 2a42B1 SER 135 H 0.24 0.51 0.03 -0.55 8.46 8.69 2a42B1 SER 135 HA 0.05 0.01 0.23 -0.75 4.49 4.02 2a42B1 SER 135 HB2 0.01 -0.02 -0.06 -0.04 3.95 3.84 2a42B1 SER 135 HB3 0.04 0.00 -0.06 -0.04 3.93 3.87 2a42B1 ALA 136 H -0.05 0.07 0.09 -0.55 8.40 7.96 2a42B1 ALA 136 HA -0.18 0.18 0.68 -0.75 4.34 4.27 2a42B1 ALA 136 HB3 -0.07 -0.00 0.10 -0.04 1.41 1.39 2a42B1 PRO 137 HA -0.41 0.13 0.27 -0.51 4.44 3.93 2a42B1 PRO 137 HB2 -1.05 0.05 -0.00 -0.04 2.28 1.23 2a42B1 PRO 137 HB3 -1.25 0.03 0.08 -0.04 2.02 0.84 2a42B1 PRO 137 HG2 -0.28 0.02 0.09 -0.04 2.03 1.82 2a42B1 PRO 137 HG3 -0.32 0.05 0.06 -0.04 2.03 1.79 2a42B1 PRO 137 HD2 -0.20 0.05 0.21 -0.04 3.68 3.70 2a42B1 PRO 137 HD3 -0.22 0.32 0.19 -0.04 3.65 3.89 2a42B1 SER 138 H -0.16 0.10 -0.18 -0.55 8.46 7.68 2a42B1 SER 138 HA 0.03 0.15 0.42 -0.75 4.49 4.33 2a42B1 SER 138 HB2 -0.00 0.05 0.12 -0.04 3.95 4.08 2a42B1 SER 138 HB3 -0.02 -0.02 0.08 -0.04 3.93 3.93 2a42B1 ASP 139 H -0.09 0.30 -0.59 -0.55 8.40 7.48 2a42B1 ASP 139 HA -0.05 0.24 0.96 -0.75 4.63 5.02 2a42B1 ASP 139 HB2 -0.06 -0.06 0.05 -0.04 2.71 2.60 2a42B1 ASP 139 HB3 -0.07 -0.02 0.18 -0.04 2.70 2.75 2a42B1 ALA 140 H -0.05 0.46 -0.14 -0.55 8.40 8.13 2a42B1 ALA 140 HA -0.03 -0.05 0.15 -0.75 4.34 3.65 2a42B1 ALA 140 HB3 -0.00 0.07 0.05 -0.04 1.41 1.49 2a42B1 VAL 141 H -0.06 0.22 -0.07 -0.55 8.24 7.78 2a42B1 VAL 141 HA -0.14 0.05 0.31 -0.75 4.13 3.60 2a42B1 VAL 141 HB -0.08 -0.03 0.08 -0.04 2.12 2.05 2a42B1 VAL 141 HG13 -0.11 0.01 -0.14 -0.04 0.97 0.69 2a42B1 VAL 141 HG23 -0.15 0.04 0.08 -0.04 0.95 0.88 2a42B1 ALA 142 H -0.07 0.13 -0.16 -0.55 8.40 7.75 2a42B1 ALA 142 HA -0.07 0.05 0.46 -0.75 4.34 4.02 2a42B1 ALA 142 HB3 -0.09 0.04 0.08 -0.04 1.41 1.40 2a42B1 GLU 143 H -0.09 0.52 -0.11 -0.55 8.60 8.38 2a42B1 GLU 143 HA -0.33 0.14 0.50 -0.75 4.29 3.85 2a42B1 GLU 143 HB2 -0.02 0.06 0.07 -0.04 2.09 2.15 2a42B1 GLU 143 HB3 0.13 -0.07 -0.03 -0.04 1.99 1.98 2a42B1 GLU 143 HG2 -0.28 0.34 0.16 -0.04 2.34 2.52 2a42B1 GLU 143 HG3 -0.10 0.11 0.07 -0.04 2.34 2.38 2a42B1 ILE 144 H -0.05 0.75 -0.01 -0.55 8.25 8.39 2a42B1 ILE 144 HA -0.14 0.00 0.38 -0.75 4.18 3.67 2a42B1 ILE 144 HB 0.03 0.10 0.08 -0.04 1.89 2.06 2a42B1 ILE 144 HG12 -0.21 -0.08 -0.03 -0.04 1.49 1.12 2a42B1 ILE 144 HG13 -0.04 0.06 0.07 -0.04 1.21 1.26 2a42B1 ILE 144 HG23 0.34 -0.03 -0.12 -0.04 0.93 1.07 2a42B1 ILE 144 HD13 0.21 0.04 -0.16 -0.04 0.88 0.93 2a42B1 ASN 145 H -0.02 0.68 -0.09 -0.55 8.53 8.54 2a42B1 ASN 145 HA 0.05 -0.24 0.53 -0.75 4.76 4.34 2a42B1 ASN 145 HB2 -0.02 0.15 0.26 -0.04 2.88 3.22 2a42B1 ASN 145 HB3 -0.04 0.14 0.22 -0.04 2.79 3.07 2a42B1 ASN 145 HD21 -0.02 -0.04 -0.00 -0.04 7.03 6.93 2a42B1 ASN 145 HD22 -0.03 0.06 -0.00 -0.04 7.74 7.73 2a42B1 SER 146 H -0.07 0.59 -0.22 -0.55 8.46 8.22 2a42B1 SER 146 HA 0.03 -0.02 0.52 -0.75 4.49 4.26 2a42B1 SER 146 HB2 -0.43 0.20 0.19 -0.04 3.95 3.87 2a42B1 SER 146 HB3 -0.27 -0.12 -0.02 -0.04 3.93 3.47 2a42B1 LEU 147 H 0.08 0.47 -0.32 -0.55 8.37 8.05 2a42B1 LEU 147 HA 0.03 -0.02 0.42 -0.75 4.35 4.02 2a42B1 LEU 147 HB2 -0.06 0.24 0.07 -0.04 1.64 1.85 2a42B1 LEU 147 HB3 -0.09 -0.05 -0.05 -0.04 1.64 1.41 2a42B1 LEU 147 HG -0.03 0.15 -0.01 -0.04 1.64 1.71 2a42B1 LEU 147 HD13 -0.51 -0.01 -0.12 -0.04 0.93 0.24 2a42B1 LEU 147 HD23 -0.23 -0.02 -0.11 -0.04 0.89 0.49 2a42B1 TYR 148 H 0.16 0.47 -0.39 -0.55 8.29 7.98 2a42B1 TYR 148 HA 0.06 0.05 0.43 -0.75 4.56 4.35 2a42B1 TYR 148 HB2 0.03 -0.10 0.06 -0.04 3.06 3.01 2a42B1 TYR 148 HB3 0.07 0.12 0.11 -0.04 2.98 3.24 2a42B1 TYR 148 HD2 0.18 0.02 -0.23 -0.04 7.15 7.08 2a42B1 TYR 148 HE2 0.25 0.00 -0.06 -0.04 6.85 7.01 2a42B1 ASP 149 H 0.19 0.33 -0.17 -0.55 8.40 8.20 2a42B1 ASP 149 HA 0.12 0.05 0.48 -0.75 4.63 4.52 2a42B1 ASP 149 HB2 0.13 0.17 0.14 -0.04 2.71 3.10 2a42B1 ASP 149 HB3 0.17 -0.04 0.02 -0.04 2.70 2.81 2a42B1 VAL 150 H -0.05 0.40 -0.12 -0.55 8.24 7.92 2a42B1 VAL 150 HA -0.29 -0.01 0.43 -0.75 4.13 3.51 2a42B1 VAL 150 HB -0.17 0.14 0.09 -0.04 2.12 2.14 2a42B1 VAL 150 HG13 -0.26 -0.02 -0.14 -0.04 0.97 0.51 2a42B1 VAL 150 HG23 -0.84 0.03 -0.04 -0.04 0.95 0.06 2a42B1 TYR 151 H 0.08 0.68 -0.22 -0.55 8.29 8.28 2a42B1 TYR 151 HA 0.00 -0.01 0.39 -0.75 4.56 4.19 2a42B1 TYR 151 HB2 0.10 0.00 0.03 -0.04 3.06 3.15 2a42B1 TYR 151 HB3 -0.04 0.18 0.14 -0.04 2.98 3.21 2a42B1 TYR 151 HD2 0.01 0.01 -0.11 -0.04 7.15 7.02 2a42B1 TYR 151 HE2 -0.02 0.03 -0.08 -0.04 6.85 6.74 2a42B1 LEU 152 H -0.05 0.46 -0.18 -0.55 8.37 8.06 2a42B1 LEU 152 HA -0.26 0.02 0.38 -0.75 4.35 3.73 2a42B1 LEU 152 HB2 -0.01 0.13 0.12 -0.04 1.64 1.84 2a42B1 LEU 152 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.52 2a42B1 LEU 152 HG -0.27 0.24 0.07 -0.04 1.64 1.65 2a42B1 LEU 152 HD13 0.14 -0.02 -0.02 -0.04 0.93 0.99 2a42B1 LEU 152 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.75 2a42B1 ASP 153 H -0.04 0.41 -0.42 -0.55 8.40 7.80 2a42B1 ASP 153 HA -0.07 0.02 0.43 -0.75 4.63 4.25 2a42B1 ASP 153 HB2 0.19 0.06 0.12 -0.04 2.71 3.03 2a42B1 ASP 153 HB3 0.09 0.21 0.15 -0.04 2.70 3.11 2a42B1 VAL 154 H -0.12 0.53 -0.07 -0.55 8.24 8.03 2a42B1 VAL 154 HA -0.36 -0.00 0.40 -0.75 4.13 3.41 2a42B1 VAL 154 HB -0.13 0.15 0.11 -0.04 2.12 2.20 2a42B1 VAL 154 HG13 0.14 0.01 -0.25 -0.04 0.97 0.83 2a42B1 VAL 154 HG23 -0.07 0.03 -0.09 -0.04 0.95 0.77 2a42B1 GLN 155 H -0.35 0.59 -0.13 -0.55 8.47 8.03 2a42B1 GLN 155 HA -0.12 0.09 0.40 -0.75 4.36 3.97 2a42B1 GLN 155 HB2 -0.33 0.13 0.15 -0.04 2.15 2.07 2a42B1 GLN 155 HB3 -0.16 -0.05 -0.13 -0.04 2.02 1.64 2a42B1 GLN 155 HG2 -0.20 0.00 -0.08 -0.04 2.40 2.08 2a42B1 GLN 155 HG3 -0.94 0.07 0.02 -0.04 2.39 1.50 2a42B1 GLN 155 HE21 0.05 -0.03 -0.04 -0.04 6.97 6.91 2a42B1 GLN 155 HE22 0.01 -0.05 -0.07 -0.04 7.69 7.54 2a42B1 GLN 156 H -0.19 0.51 -0.22 -0.55 8.47 8.02 2a42B1 GLN 156 HA -0.20 0.01 0.43 -0.75 4.36 3.85 2a42B1 GLN 156 HB2 -0.11 -0.01 0.11 -0.04 2.15 2.11 2a42B1 GLN 156 HB3 -0.15 0.06 0.19 -0.04 2.02 2.08 2a42B1 GLN 156 HG2 -0.13 -0.01 0.01 -0.04 2.40 2.22 2a42B1 GLN 156 HG3 -0.08 -0.06 -0.00 -0.04 2.39 2.21 2a42B1 GLN 156 HE21 -0.12 -0.02 -0.07 -0.04 6.97 6.72 2a42B1 GLN 156 HE22 -0.09 -0.02 -0.07 -0.04 7.69 7.47 2a42B1 LYS 157 H -0.30 0.64 -0.08 -0.55 8.42 8.12 2a42B1 LYS 157 HA -0.27 0.02 0.34 -0.75 4.32 3.66 2a42B1 LYS 157 HB2 -0.71 0.05 0.15 -0.04 1.87 1.32 2a42B1 LYS 157 HB3 -0.88 -0.05 -0.11 -0.04 1.79 0.71 2a42B1 LYS 157 HG2 -0.40 -0.03 0.00 -0.04 1.46 0.99 2a42B1 LYS 157 HG3 -0.40 0.07 0.02 -0.04 1.46 1.10 2a42B1 LYS 157 HD2 -1.16 -0.05 -0.16 -0.04 1.69 0.28 2a42B1 LYS 157 HD3 -1.23 -0.00 -0.10 -0.04 1.68 0.30 2a42B1 LYS 157 HE2 -1.21 -0.06 -0.09 -0.04 2.99 1.58 2a42B1 LYS 157 HE3 -0.58 0.02 -0.05 -0.04 2.99 2.34 2a42B1 TRP 158 H -0.09 0.63 -0.09 -0.55 7.97 7.88 2a42B1 TRP 158 HA -0.04 0.19 0.79 -0.75 4.62 4.80 2a42B1 TRP 158 HB2 -0.02 0.08 -0.03 -0.04 3.23 3.22 2a42B1 TRP 158 HB3 -0.01 -0.05 0.02 -0.04 3.23 3.15 2a42B1 TRP 158 HD1 -0.05 0.22 -0.24 -0.04 7.22 7.12 2a42B1 TRP 158 HE1 -0.05 0.01 -0.14 -0.04 10.20 9.98 2a42B1 TRP 158 HE3 0.02 0.01 -0.17 -0.04 7.59 7.42 2a42B1 TRP 158 HZ2 0.17 -0.01 -0.33 -0.04 7.44 7.23 2a42B1 TRP 158 HZ3 -0.03 -0.03 -0.37 -0.04 7.13 6.66 2a42B1 TRP 158 HH2 -0.04 0.05 -0.45 -0.04 7.19 6.71 2a42B1 HIS 159 H -0.23 0.34 -0.25 -0.55 8.41 7.73 2a42B1 HIS 159 HA 0.03 0.13 0.33 -0.75 4.63 4.37 2a42B1 HIS 159 HB2 0.06 0.10 -0.10 -0.04 3.26 3.29 2a42B1 HIS 159 HB3 0.04 -0.10 0.18 -0.04 3.20 3.28 2a42B1 HIS 159 HD2 0.06 0.01 -0.19 -0.04 6.97 6.80 2a42B1 HIS 159 HE1 0.00 -0.07 0.01 -0.04 7.75 7.65 2a42B1 LEU 160 H 0.07 0.26 -0.13 -0.55 8.37 8.02 2a42B1 LEU 160 HA 0.12 0.09 0.71 -0.75 4.35 4.51 2a42B1 LEU 160 HB2 0.20 0.26 -0.33 -0.04 1.64 1.74 2a42B1 LEU 160 HB3 0.24 -0.02 -0.20 -0.04 1.64 1.62 2a42B1 LEU 160 HG 0.18 -0.12 -0.31 -0.04 1.64 1.35 2a42B1 LEU 160 HD13 0.10 0.03 -0.05 -0.04 0.93 0.97 2a42B1 LEU 160 HD23 0.24 -0.02 -0.19 -0.04 0.89 0.88 2a42B1 ASN 161 H 0.10 0.15 0.14 -0.55 8.53 8.37 2a42B1 ASN 161 HA 0.11 0.22 0.77 -0.75 4.76 5.10 2a42B1 ASN 161 HB2 0.09 -0.05 0.07 -0.04 2.88 2.95 2a42B1 ASN 161 HB3 0.12 -0.05 0.10 -0.04 2.79 2.92 2a42B1 ASN 161 HD21 0.05 0.06 -0.05 -0.04 7.03 7.05 2a42B1 ASN 161 HD22 0.06 -0.03 0.02 -0.04 7.74 7.74 2a42B1 ASP 162 H 0.14 0.08 -0.02 -0.55 8.40 8.06 2a42B1 ASP 162 HA 0.13 0.38 0.86 -0.75 4.63 5.25 2a42B1 ASP 162 HB2 0.16 0.14 0.32 -0.04 2.71 3.29 2a42B1 ASP 162 HB3 0.15 0.03 0.13 -0.04 2.70 2.97 2a42B1 VAL 163 H 0.18 0.63 0.31 -0.55 8.24 8.82 2a42B1 VAL 163 HA 0.26 0.18 0.99 -0.75 4.13 4.81 2a42B1 VAL 163 HB 0.42 -0.03 -0.02 -0.04 2.12 2.45 2a42B1 VAL 163 HG13 0.25 -0.02 -0.29 -0.04 0.97 0.87 2a42B1 VAL 163 HG23 0.26 -0.00 -0.52 -0.04 0.95 0.64 2a42B1 MET 164 H 0.23 0.83 0.40 -0.55 8.47 9.38 2a42B1 MET 164 HA 0.05 0.34 1.13 -0.75 4.52 5.28 2a42B1 MET 164 HB2 0.01 -0.01 0.01 -0.04 2.15 2.11 2a42B1 MET 164 HB3 0.16 0.00 0.17 -0.04 2.03 2.32 2a42B1 MET 164 HG2 0.04 -0.08 -0.32 -0.04 2.63 2.23 2a42B1 MET 164 HG3 -0.03 0.06 -0.09 -0.04 2.56 2.47 2a42B1 MET 164 HE3 -0.15 0.00 -0.17 -0.04 2.10 1.74 2a42B1 LEU 165 H 0.01 0.74 0.34 -0.55 8.37 8.91 2a42B1 LEU 165 HA 0.08 0.23 1.11 -0.75 4.35 5.02 2a42B1 LEU 165 HB2 0.01 -0.04 0.07 -0.04 1.64 1.63 2a42B1 LEU 165 HB3 0.08 -0.01 -0.01 -0.04 1.64 1.66 2a42B1 LEU 165 HG 0.10 -0.00 -0.41 -0.04 1.64 1.29 2a42B1 LEU 165 HD13 0.09 0.03 -0.18 -0.04 0.93 0.83 2a42B1 LEU 165 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.71 2a42B1 MET 166 H 0.11 0.65 0.35 -0.55 8.47 9.03 2a42B1 MET 166 HA -0.28 0.21 0.84 -0.75 4.52 4.54 2a42B1 MET 166 HB2 -0.12 0.06 0.15 -0.04 2.15 2.21 2a42B1 MET 166 HB3 -0.07 -0.01 -0.36 -0.04 2.03 1.55 2a42B1 MET 166 HG2 0.05 0.03 -0.15 -0.04 2.63 2.52 2a42B1 MET 166 HG3 -0.02 -0.07 -0.25 -0.04 2.56 2.18 2a42B1 MET 166 HE3 0.05 0.02 -0.20 -0.04 2.10 1.93 2a42B1 GLY 167 H -0.27 0.48 0.38 -0.55 8.43 8.48 2a42B1 GLY 167 HA2 -0.01 -0.03 0.26 -0.51 4.01 3.72 2a42B1 GLY 167 HA3 0.13 0.27 0.83 -0.51 4.01 4.73 2a42B1 ASP 168 H 0.08 0.14 0.13 -0.55 8.40 8.21 2a42B1 ASP 168 HA 0.13 0.07 0.61 -0.75 4.63 4.68 2a42B1 ASP 168 HB2 -0.20 0.01 0.09 -0.04 2.71 2.57 2a42B1 ASP 168 HB3 -0.10 -0.01 0.23 -0.04 2.70 2.79 2a42B1 PHE 169 H 0.31 0.51 0.27 -0.55 8.34 8.87 2a42B1 PHE 169 HA 0.13 -0.00 0.31 -0.75 4.62 4.31 2a42B1 PHE 169 HB2 0.26 0.19 0.09 -0.04 3.15 3.65 2a42B1 PHE 169 HB3 0.24 -0.03 -0.02 -0.04 3.06 3.21 2a42B1 PHE 169 HD2 0.21 -0.02 -0.34 -0.04 7.28 7.09 2a42B1 PHE 169 HE2 -0.20 0.03 -0.31 -0.04 7.38 6.86 2a42B1 PHE 169 HZ -0.14 -0.01 -0.43 -0.04 7.32 6.70 2a42B1 ASN 170 H 0.28 0.00 -0.38 -0.55 8.53 7.88 2a42B1 ASN 170 HA -0.00 -0.09 0.24 -0.75 4.76 4.16 2a42B1 ASN 170 HB2 -0.03 0.19 -0.19 -0.04 2.88 2.81 2a42B1 ASN 170 HB3 -0.16 -0.05 0.22 -0.04 2.79 2.75 2a42B1 ASN 170 HD21 -0.03 0.03 -0.11 -0.04 7.03 6.88 2a42B1 ASN 170 HD22 -0.02 0.02 -0.43 -0.04 7.74 7.27 2a42B1 ALA 171 H 0.49 0.30 -0.05 -0.55 8.40 8.60 2a42B1 ALA 171 HA 0.27 0.11 0.05 -0.75 4.34 4.02 2a42B1 ALA 171 HB3 0.71 0.04 0.00 -0.04 1.41 2.12 2a42B1 ASP 172 H 0.45 0.43 -0.11 -0.55 8.40 8.62 2a42B1 ASP 172 HA 0.27 0.25 0.51 -0.75 4.63 4.90 2a42B1 ASP 172 HB2 0.23 0.23 -0.68 -0.04 2.71 2.45 2a42B1 ASP 172 HB3 0.01 -0.16 -0.22 -0.04 2.70 2.29 2a42B1 CYS 173 H 0.08 0.19 0.15 -0.55 8.50 8.38 2a42B1 CYS 173 HA 0.00 0.08 0.34 -0.75 4.58 4.25 2a42B1 CYS 173 HB2 0.15 0.03 -0.30 -0.04 2.97 2.81 2a42B1 CYS 173 HB3 -0.02 -0.01 0.11 -0.04 2.97 3.01 2a42B1 SER 174 H -0.21 0.11 0.17 -0.55 8.46 7.98 2a42B1 SER 174 HA -0.10 0.13 0.43 -0.75 4.49 4.20 2a42B1 SER 174 HB2 -0.17 0.04 0.11 -0.04 3.95 3.88 2a42B1 SER 174 HB3 -0.17 -0.02 0.08 -0.04 3.93 3.77 2a42B1 TYR 175 H -0.12 0.23 -0.10 -0.55 8.29 7.74 2a42B1 TYR 175 HA -0.01 0.13 0.72 -0.75 4.56 4.65 2a42B1 TYR 175 HB2 0.07 0.24 0.20 -0.04 3.06 3.52 2a42B1 TYR 175 HB3 -0.01 0.06 0.18 -0.04 2.98 3.17 2a42B1 TYR 175 HD2 -0.07 0.08 -0.05 -0.04 7.15 7.07 2a42B1 TYR 175 HE2 -0.07 -0.01 -0.06 -0.04 6.85 6.67 2a42B1 VAL 176 H 0.10 0.33 -0.30 -0.55 8.24 7.82 2a42B1 VAL 176 HA -0.18 0.09 0.44 -0.75 4.13 3.73 2a42B1 VAL 176 HB -0.15 -0.03 -0.23 -0.04 2.12 1.66 2a42B1 VAL 176 HG13 -1.28 0.01 -0.27 -0.04 0.97 -0.61 2a42B1 VAL 176 HG23 -0.15 0.03 -0.25 -0.04 0.95 0.54 2a42B1 THR 177 H -0.13 0.11 -0.08 -0.55 8.28 7.64 2a42B1 THR 177 HA 0.01 0.28 0.72 -0.75 4.39 4.64 2a42B1 THR 177 HB -0.01 -0.05 0.13 -0.04 4.32 4.36 2a42B1 THR 177 HG23 -0.04 0.09 -0.08 -0.04 1.22 1.15 2a42B1 SER 178 H 0.07 0.19 0.15 -0.55 8.46 8.31 2a42B1 SER 178 HA 0.36 0.00 0.39 -0.75 4.49 4.49 2a42B1 SER 178 HB2 0.06 0.00 0.13 -0.04 3.95 4.10 2a42B1 SER 178 HB3 0.10 0.00 0.06 -0.04 3.93 4.05 2a42B1 SER 179 H 0.02 0.11 -0.22 -0.55 8.46 7.82 2a42B1 SER 179 HA 0.05 0.15 0.34 -0.75 4.49 4.27 2a42B1 SER 179 HB2 0.00 0.07 0.07 -0.04 3.95 4.04 2a42B1 SER 179 HB3 0.01 -0.00 0.05 -0.04 3.93 3.95 2a42B1 GLN 180 H -0.09 0.33 -0.47 -0.55 8.47 7.69 2a42B1 GLN 180 HA -0.08 0.15 0.62 -0.75 4.36 4.29 2a42B1 GLN 180 HB2 -0.28 0.09 0.05 -0.04 2.15 1.97 2a42B1 GLN 180 HB3 -0.25 0.01 0.04 -0.04 2.02 1.78 2a42B1 GLN 180 HG2 -0.09 0.06 -0.01 -0.04 2.40 2.32 2a42B1 GLN 180 HG3 -0.08 -0.09 -0.12 -0.04 2.39 2.06 2a42B1 GLN 180 HE21 -0.05 0.08 -0.01 -0.04 6.97 6.95 2a42B1 GLN 180 HE22 -0.06 0.02 -0.01 -0.04 7.69 7.60 2a42B1 TRP 181 H 0.01 0.34 -0.22 -0.55 7.97 7.56 2a42B1 TRP 181 HA -0.08 0.05 0.34 -0.75 4.62 4.18 2a42B1 TRP 181 HB2 -0.09 0.10 0.07 -0.04 3.23 3.26 2a42B1 TRP 181 HB3 -0.15 0.03 -0.04 -0.04 3.23 3.03 2a42B1 TRP 181 HD1 -0.06 -0.01 0.04 -0.04 7.22 7.15 2a42B1 TRP 181 HE1 -0.03 -0.01 -0.15 -0.04 10.20 9.97 2a42B1 TRP 181 HE3 -0.27 -0.04 0.03 -0.04 7.59 7.26 2a42B1 TRP 181 HZ2 0.04 0.26 -0.03 -0.04 7.44 7.67 2a42B1 TRP 181 HZ3 -0.44 -0.04 -0.09 -0.04 7.13 6.51 2a42B1 TRP 181 HH2 0.18 0.01 -0.06 -0.04 7.19 7.27 2a42B1 SER 182 H 0.10 0.20 -0.38 -0.55 8.46 7.83 2a42B1 SER 182 HA 0.07 0.10 0.42 -0.75 4.49 4.32 2a42B1 SER 182 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 2a42B1 SER 182 HB3 0.05 -0.01 0.05 -0.04 3.93 3.98 2a42B1 SER 183 H -0.01 0.36 -0.56 -0.55 8.46 7.71 2a42B1 SER 183 HA -0.01 0.12 0.60 -0.75 4.49 4.45 2a42B1 SER 183 HB2 -0.07 0.15 0.04 -0.04 3.95 4.03 2a42B1 SER 183 HB3 -0.04 -0.06 0.12 -0.04 3.93 3.90 2a42B1 ILE 184 H 0.05 0.51 -0.40 -0.55 8.25 7.87 2a42B1 ILE 184 HA 0.02 0.11 0.91 -0.75 4.18 4.46 2a42B1 ILE 184 HB 0.19 0.15 0.17 -0.04 1.89 2.36 2a42B1 ILE 184 HG12 -0.05 0.12 -0.02 -0.04 1.49 1.49 2a42B1 ILE 184 HG13 -0.10 -0.00 -0.35 -0.04 1.21 0.72 2a42B1 ILE 184 HG23 0.24 -0.07 -0.22 -0.04 0.93 0.84 2a42B1 ILE 184 HD13 -0.44 -0.03 -0.11 -0.04 0.88 0.26 2a42B1 ARG 185 H -0.01 0.26 0.15 -0.55 8.46 8.32 2a42B1 ARG 185 HA -0.03 0.08 0.34 -0.75 4.34 3.97 2a42B1 ARG 185 HB2 -0.19 0.05 0.17 -0.04 1.90 1.89 2a42B1 ARG 185 HB3 -0.72 0.01 0.05 -0.04 1.80 1.11 2a42B1 ARG 185 HG2 -0.22 0.02 0.01 -0.04 1.67 1.44 2a42B1 ARG 185 HG3 -0.12 0.03 0.01 -0.04 1.67 1.56 2a42B1 ARG 185 HD2 -0.56 -0.01 -0.00 -0.04 3.22 2.60 2a42B1 ARG 185 HD3 -0.15 0.03 -0.00 -0.04 3.22 3.05 2a42B1 LEU 186 H 0.12 0.10 -0.24 -0.55 8.37 7.80 2a42B1 LEU 186 HA -0.27 0.06 0.31 -0.75 4.35 3.71 2a42B1 LEU 186 HB2 0.05 0.04 0.02 -0.04 1.64 1.71 2a42B1 LEU 186 HB3 0.43 0.01 -0.16 -0.04 1.64 1.88 2a42B1 LEU 186 HG -0.30 0.04 -0.05 -0.04 1.64 1.28 2a42B1 LEU 186 HD13 -0.79 -0.02 -0.19 -0.04 0.93 -0.11 2a42B1 LEU 186 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72 2a42B1 ARG 187 H 0.21 0.30 -0.48 -0.55 8.46 7.93 2a42B1 ARG 187 HA -0.00 0.16 0.75 -0.75 4.34 4.49 2a42B1 ARG 187 HB2 -0.04 -0.12 -0.01 -0.04 1.90 1.69 2a42B1 ARG 187 HB3 0.13 0.20 0.11 -0.04 1.80 2.20 2a42B1 ARG 187 HG2 -0.57 -0.08 -0.04 -0.04 1.67 0.94 2a42B1 ARG 187 HG3 -0.40 0.04 -0.08 -0.04 1.67 1.18 2a42B1 ARG 187 HD2 -2.01 0.08 0.04 -0.04 3.22 1.28 2a42B1 ARG 187 HD3 -2.58 -0.05 -0.04 -0.04 3.22 0.51 2a42B1 THR 188 H 0.10 0.37 0.13 -0.55 8.28 8.34 2a42B1 THR 188 HA 0.03 0.08 0.24 -0.75 4.39 4.00 2a42B1 THR 188 HB 0.03 -0.05 0.05 -0.04 4.32 4.31 2a42B1 THR 188 HG23 0.05 0.07 -0.01 -0.04 1.22 1.29 2a42B1 SER 189 H 0.22 0.49 -0.14 -0.55 8.46 8.49 2a42B1 SER 189 HA 0.14 0.01 0.52 -0.75 4.49 4.40 2a42B1 SER 189 HB2 0.30 -0.02 0.10 -0.04 3.95 4.28 2a42B1 SER 189 HB3 0.67 0.13 0.10 -0.04 3.93 4.79 2a42B1 SER 190 H 0.09 0.11 0.19 -0.55 8.46 8.30 2a42B1 SER 190 HA 0.09 0.24 0.45 -0.75 4.49 4.52 2a42B1 SER 190 HB2 0.03 0.02 0.14 -0.04 3.95 4.10 2a42B1 SER 190 HB3 0.04 0.03 0.13 -0.04 3.93 4.10 2a42B1 THR 191 H -0.00 -0.03 -0.53 -0.55 8.28 7.17 2a42B1 THR 191 HA -0.20 0.02 0.42 -0.75 4.39 3.88 2a42B1 THR 191 HB -0.70 0.02 -0.01 -0.04 4.32 3.60 2a42B1 THR 191 HG23 -0.99 -0.01 -0.05 -0.04 1.22 0.13 2a42B1 PHE 192 H 0.13 0.36 -0.35 -0.55 8.34 7.92 2a42B1 PHE 192 HA -0.02 0.24 0.70 -0.75 4.62 4.79 2a42B1 PHE 192 HB2 0.30 0.24 0.07 -0.04 3.15 3.71 2a42B1 PHE 192 HB3 0.03 -0.07 -0.06 -0.04 3.06 2.92 2a42B1 PHE 192 HD2 0.00 0.11 -0.15 -0.04 7.28 7.20 2a42B1 PHE 192 HE2 -0.20 -0.03 -0.10 -0.04 7.38 7.01 2a42B1 PHE 192 HZ -0.49 -0.02 -0.06 -0.04 7.32 6.71 2a42B1 GLN 193 H 0.11 0.63 0.37 -0.55 8.47 9.03 2a42B1 GLN 193 HA 0.20 0.18 0.87 -0.75 4.36 4.86 2a42B1 GLN 193 HB2 0.04 -0.02 0.19 -0.04 2.15 2.32 2a42B1 GLN 193 HB3 0.07 0.01 -0.06 -0.04 2.02 1.99 2a42B1 GLN 193 HG2 0.06 0.01 0.05 -0.04 2.40 2.47 2a42B1 GLN 193 HG3 0.05 0.05 -0.10 -0.04 2.39 2.35 2a42B1 GLN 193 HE21 0.00 -0.00 -0.05 -0.04 6.97 6.87 2a42B1 GLN 193 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 2a42B1 TRP 194 H 0.37 0.21 0.06 -0.55 7.97 8.06 2a42B1 TRP 194 HA 0.02 0.11 0.88 -0.75 4.62 4.87 2a42B1 TRP 194 HB2 -0.08 -0.01 0.14 -0.04 3.23 3.24 2a42B1 TRP 194 HB3 -0.07 0.08 0.02 -0.04 3.23 3.22 2a42B1 TRP 194 HD1 0.06 0.03 -0.29 -0.04 7.22 6.98 2a42B1 TRP 194 HE1 0.06 0.66 -0.02 -0.04 10.20 10.86 2a42B1 TRP 194 HE3 -0.03 0.11 -0.04 -0.04 7.59 7.59 2a42B1 TRP 194 HZ2 0.20 -0.11 -0.35 -0.04 7.44 7.14 2a42B1 TRP 194 HZ3 0.42 0.01 -0.09 -0.04 7.13 7.43 2a42B1 TRP 194 HH2 0.60 -0.06 -0.13 -0.04 7.19 7.56 2a42B1 LEU 195 H -0.03 0.60 0.35 -0.55 8.37 8.73 2a42B1 LEU 195 HA 0.04 0.12 0.54 -0.75 4.35 4.29 2a42B1 LEU 195 HB2 -0.04 -0.01 0.04 -0.04 1.64 1.59 2a42B1 LEU 195 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 2a42B1 LEU 195 HG -0.04 0.07 -0.05 -0.04 1.64 1.58 2a42B1 LEU 195 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.71 2a42B1 LEU 195 HD23 0.00 0.00 -0.14 -0.04 0.89 0.71 2a42B1 ILE 196 H 0.02 0.05 0.08 -0.55 8.25 7.85 2a42B1 ILE 196 HA 0.03 0.23 0.77 -0.75 4.18 4.46 2a42B1 ILE 196 HB 0.04 -0.13 0.21 -0.04 1.89 1.97 2a42B1 ILE 196 HG12 -0.04 -0.11 -0.04 -0.04 1.49 1.26 2a42B1 ILE 196 HG13 -0.03 -0.01 -0.11 -0.04 1.21 1.02 2a42B1 ILE 196 HG23 0.06 0.08 -0.07 -0.04 0.93 0.96 2a42B1 ILE 196 HD13 0.00 0.06 -0.24 -0.04 0.88 0.66 2a42B1 PRO 197 HA 0.02 0.14 0.42 -0.51 4.44 4.51 2a42B1 PRO 197 HB2 -0.01 -0.16 0.09 -0.04 2.28 2.15 2a42B1 PRO 197 HB3 0.00 0.14 0.08 -0.04 2.02 2.20 2a42B1 PRO 197 HG2 0.01 -0.12 0.03 -0.04 2.03 1.92 2a42B1 PRO 197 HG3 0.01 0.13 0.08 -0.04 2.03 2.20 2a42B1 PRO 197 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 2a42B1 PRO 197 HD3 0.02 0.46 0.20 -0.04 3.65 4.29 2a42B1 ASP 198 H -0.08 0.17 0.17 -0.55 8.40 8.10 2a42B1 ASP 198 HA 0.05 0.17 0.44 -0.75 4.63 4.53 2a42B1 ASP 198 HB2 -0.08 -0.02 0.07 -0.04 2.71 2.65 2a42B1 ASP 198 HB3 0.02 -0.02 0.12 -0.04 2.70 2.78 2a42B1 SER 199 H -0.01 0.01 -0.38 -0.55 8.46 7.54 2a42B1 SER 199 HA -0.00 0.10 0.51 -0.75 4.49 4.35 2a42B1 SER 199 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 2a42B1 SER 199 HB3 -0.01 -0.04 0.05 -0.04 3.93 3.88 2a42B1 ALA 200 H 0.02 0.37 -0.36 -0.55 8.40 7.88 2a42B1 ALA 200 HA 0.01 0.06 0.31 -0.75 4.34 3.96 2a42B1 ALA 200 HB3 0.04 0.03 -0.01 -0.04 1.41 1.42 2a42B1 ASP 201 H 0.03 0.20 0.12 -0.55 8.40 8.20 2a42B1 ASP 201 HA -0.02 0.04 0.63 -0.75 4.63 4.53 2a42B1 ASP 201 HB2 -0.00 0.04 0.04 -0.04 2.71 2.74 2a42B1 ASP 201 HB3 0.05 0.02 0.21 -0.04 2.70 2.93 2a42B1 THR 202 H -0.01 0.65 0.34 -0.55 8.28 8.71 2a42B1 THR 202 HA 0.24 0.26 0.91 -0.75 4.39 5.05 2a42B1 THR 202 HB 0.19 0.11 0.19 -0.04 4.32 4.77 2a42B1 THR 202 HG23 0.10 0.11 -0.11 -0.04 1.22 1.28 2a42B1 THR 203 H -0.14 0.12 0.01 -0.55 8.28 7.72 2a42B1 THR 203 HA -0.37 0.17 1.24 -0.75 4.39 4.67 2a42B1 THR 203 HB -0.22 -0.01 0.18 -0.04 4.32 4.24 2a42B1 THR 203 HG23 -0.18 -0.02 -0.00 -0.04 1.22 0.98 2a42B1 ALA 204 H -0.42 0.46 -0.14 -0.55 8.40 7.76 2a42B1 ALA 204 HA -0.76 0.09 0.48 -0.75 4.34 3.41 2a42B1 ALA 204 HB3 -0.24 -0.01 -0.10 -0.04 1.41 1.01 2a42B1 THR 205 H -0.19 0.02 -0.12 -0.55 8.28 7.44 2a42B1 THR 205 HA -0.06 0.13 0.52 -0.75 4.39 4.22 2a42B1 THR 205 HB -0.03 -0.07 0.16 -0.04 4.32 4.33 2a42B1 THR 205 HG23 -0.04 0.03 0.09 -0.04 1.22 1.26 2a42B1 SER 206 H -0.03 0.08 0.12 -0.55 8.46 8.08 2a42B1 SER 206 HA -0.04 0.22 0.48 -0.75 4.49 4.40 2a42B1 SER 206 HB2 -0.02 0.03 0.14 -0.04 3.95 4.07 2a42B1 SER 206 HB3 -0.02 -0.01 0.12 -0.04 3.93 3.98 2a42B1 THR 207 H -0.05 -0.06 -0.43 -0.55 8.28 7.19 2a42B1 THR 207 HA -0.04 0.13 0.71 -0.75 4.39 4.44 2a42B1 THR 207 HB -0.07 -0.03 -0.01 -0.04 4.32 4.17 2a42B1 THR 207 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 2a42B1 ASN 208 H -0.07 0.14 0.05 -0.55 8.53 8.10 2a42B1 ASN 208 HA -0.07 0.20 0.90 -0.75 4.76 5.03 2a42B1 ASN 208 HB2 -0.04 0.08 -0.03 -0.04 2.88 2.86 2a42B1 ASN 208 HB3 -0.04 -0.05 0.17 -0.04 2.79 2.83 2a42B1 ASN 208 HD21 -0.02 0.07 -0.03 -0.04 7.03 7.02 2a42B1 ASN 208 HD22 -0.02 -0.05 0.04 -0.04 7.74 7.66 2a42B1 CYS 209 H -0.17 0.20 0.06 -0.55 8.50 8.04 2a42B1 CYS 209 HA -0.18 0.23 0.90 -0.75 4.58 4.78 2a42B1 CYS 209 HB2 -0.91 -0.05 -0.05 -0.04 2.97 1.91 2a42B1 CYS 209 HB3 -1.20 -0.01 -0.20 -0.04 2.97 1.52 2a42B1 ALA 210 H -0.02 0.23 0.04 -0.55 8.40 8.11 2a42B1 ALA 210 HA 0.06 0.05 0.64 -0.75 4.34 4.34 2a42B1 ALA 210 HB3 0.11 0.08 0.08 -0.04 1.41 1.64 2a42B1 TYR 211 H 0.07 0.25 -0.39 -0.55 8.29 7.68 2a42B1 TYR 211 HA 0.24 -0.09 0.24 -0.75 4.56 4.20 2a42B1 TYR 211 HB2 0.24 0.09 0.02 -0.04 3.06 3.36 2a42B1 TYR 211 HB3 0.29 -0.11 -0.04 -0.04 2.98 3.09 2a42B1 TYR 211 HD2 0.15 0.00 -0.28 -0.04 7.15 6.98 2a42B1 TYR 211 HE2 0.16 0.08 -0.14 -0.04 6.85 6.90 2a42B1 ASP 212 H 0.25 0.10 -0.07 -0.55 8.40 8.13 2a42B1 ASP 212 HA 0.06 0.08 0.73 -0.75 4.63 4.75 2a42B1 ASP 212 HB2 0.15 0.04 0.08 -0.04 2.71 2.94 2a42B1 ASP 212 HB3 0.06 0.07 -0.04 -0.04 2.70 2.75 2a42B1 ARG 213 H -0.36 0.56 0.42 -0.55 8.46 8.52 2a42B1 ARG 213 HA -0.11 0.21 0.94 -0.75 4.34 4.62 2a42B1 ARG 213 HB2 -1.17 -0.05 -0.01 -0.04 1.90 0.63 2a42B1 ARG 213 HB3 -0.36 0.02 -0.03 -0.04 1.80 1.39 2a42B1 ARG 213 HG2 0.14 -0.07 -0.62 -0.04 1.67 1.08 2a42B1 ARG 213 HG3 0.55 -0.03 -0.15 -0.04 1.67 2.00 2a42B1 ARG 213 HD2 0.36 0.06 -0.06 -0.04 3.22 3.54 2a42B1 ARG 213 HD3 0.15 0.15 -0.22 -0.04 3.22 3.25 2a42B1 ILE 214 H -0.20 0.19 0.20 -0.55 8.25 7.88 2a42B1 ILE 214 HA -0.23 0.22 0.82 -0.75 4.18 4.23 2a42B1 ILE 214 HB -0.10 -0.08 0.06 -0.04 1.89 1.72 2a42B1 ILE 214 HG12 -0.12 0.03 -0.10 -0.04 1.49 1.26 2a42B1 ILE 214 HG13 -0.12 -0.12 -0.54 -0.04 1.21 0.39 2a42B1 ILE 214 HG23 -0.09 0.01 -0.21 -0.04 0.93 0.60 2a42B1 ILE 214 HD13 -0.07 0.05 -0.43 -0.04 0.88 0.38 2a42B1 VAL 215 H -0.23 0.82 0.35 -0.55 8.24 8.63 2a42B1 VAL 215 HA -0.37 0.26 1.11 -0.75 4.13 4.39 2a42B1 VAL 215 HB -0.31 -0.06 0.13 -0.04 2.12 1.84 2a42B1 VAL 215 HG13 -0.37 0.02 -0.17 -0.04 0.97 0.41 2a42B1 VAL 215 HG23 -1.44 -0.02 -0.19 -0.04 0.95 -0.74 2a42B1 VAL 216 H -0.05 0.65 0.38 -0.55 8.24 8.67 2a42B1 VAL 216 HA 0.02 0.29 1.32 -0.75 4.13 5.01 2a42B1 VAL 216 HB -0.02 0.02 -0.09 -0.04 2.12 1.99 2a42B1 VAL 216 HG13 -0.06 -0.02 -0.22 -0.04 0.97 0.63 2a42B1 VAL 216 HG23 -0.02 0.01 0.00 -0.04 0.95 0.90 2a42B1 ALA 217 H 0.06 0.65 0.42 -0.55 8.40 8.98 2a42B1 ALA 217 HA -0.14 0.33 0.96 -0.75 4.34 4.74 2a42B1 ALA 217 HB3 -0.29 -0.03 0.07 -0.04 1.41 1.12 2a42B1 GLY 218 H -0.07 0.20 0.15 -0.55 8.43 8.17 2a42B1 GLY 218 HA2 0.03 -0.03 0.37 -0.51 4.01 3.87 2a42B1 GLY 218 HA3 0.06 0.08 0.47 -0.51 4.01 4.11 2a42B1 SER 219 H 0.02 0.16 0.13 -0.55 8.46 8.22 2a42B1 SER 219 HA -0.00 0.13 0.35 -0.75 4.49 4.21 2a42B1 SER 219 HB2 0.02 -0.07 0.16 -0.04 3.95 4.01 2a42B1 SER 219 HB3 0.01 0.09 -0.02 -0.04 3.93 3.97 2a42B1 LEU 220 H 0.02 0.08 -0.05 -0.55 8.37 7.88 2a42B1 LEU 220 HA 0.01 0.13 0.35 -0.75 4.35 4.08 2a42B1 LEU 220 HB2 0.04 -0.08 0.11 -0.04 1.64 1.66 2a42B1 LEU 220 HB3 0.02 0.03 -0.11 -0.04 1.64 1.55 2a42B1 LEU 220 HG 0.02 -0.04 0.05 -0.04 1.64 1.64 2a42B1 LEU 220 HD13 0.04 0.01 0.07 -0.04 0.93 1.01 2a42B1 LEU 220 HD23 0.01 0.04 -0.06 -0.04 0.89 0.84 2a42B1 LEU 221 H 0.01 0.07 -0.25 -0.55 8.37 7.65 2a42B1 LEU 221 HA -0.08 0.02 0.31 -0.75 4.35 3.85 2a42B1 LEU 221 HB2 0.02 -0.11 0.08 -0.04 1.64 1.60 2a42B1 LEU 221 HB3 -0.02 0.16 -0.13 -0.04 1.64 1.61 2a42B1 LEU 221 HG -0.12 -0.02 -0.13 -0.04 1.64 1.33 2a42B1 LEU 221 HD13 0.01 -0.03 -0.25 -0.04 0.93 0.62 2a42B1 LEU 221 HD23 -0.32 -0.00 -0.14 -0.04 0.89 0.38 2a42B1 GLN 222 H -0.01 0.53 -0.21 -0.55 8.47 8.23 2a42B1 GLN 222 HA -0.03 0.02 0.38 -0.75 4.36 3.97 2a42B1 GLN 222 HB2 -0.01 0.05 0.05 -0.04 2.15 2.20 2a42B1 GLN 222 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.93 2a42B1 GLN 222 HG2 -0.01 -0.02 -0.09 -0.04 2.40 2.23 2a42B1 GLN 222 HG3 -0.02 0.04 -0.25 -0.04 2.39 2.12 2a42B1 GLN 222 HE21 -0.05 0.11 -0.05 -0.04 6.97 6.95 2a42B1 GLN 222 HE22 -0.03 0.26 0.09 -0.04 7.69 7.98 2a42B1 SER 223 H -0.01 0.49 -0.18 -0.55 8.46 8.21 2a42B1 SER 223 HA -0.02 0.09 0.58 -0.75 4.49 4.39 2a42B1 SER 223 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 2a42B1 SER 223 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 2a42B1 SER 224 H -0.04 0.32 -0.25 -0.55 8.46 7.94 2a42B1 SER 224 HA -0.04 0.03 0.64 -0.75 4.49 4.37 2a42B1 SER 224 HB2 -0.11 0.17 0.06 -0.04 3.95 4.04 2a42B1 SER 224 HB3 -0.08 -0.17 0.08 -0.04 3.93 3.72 2a42B1 VAL 225 H -0.05 0.32 -0.30 -0.55 8.24 7.66 2a42B1 VAL 225 HA -0.06 0.08 0.49 -0.75 4.13 3.88 2a42B1 VAL 225 HB -0.03 0.18 0.12 -0.04 2.12 2.34 2a42B1 VAL 225 HG13 -0.03 -0.05 -0.23 -0.04 0.97 0.62 2a42B1 VAL 225 HG23 -0.07 0.02 -0.01 -0.04 0.95 0.85 2a42B1 VAL 226 H -0.04 0.63 0.35 -0.55 8.24 8.63 2a42B1 VAL 226 HA -0.02 0.16 0.78 -0.75 4.13 4.30 2a42B1 VAL 226 HB -0.02 -0.13 0.16 -0.04 2.12 2.10 2a42B1 VAL 226 HG13 -0.01 0.03 -0.05 -0.04 0.97 0.89 2a42B1 VAL 226 HG23 -0.02 0.03 -0.14 -0.04 0.95 0.77 2a42B1 PRO 227 HA -0.01 -0.01 0.38 -0.51 4.44 4.30 2a42B1 PRO 227 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.28 2a42B1 PRO 227 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 2a42B1 PRO 227 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 2a42B1 PRO 227 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 2a42B1 PRO 227 HD2 -0.01 0.03 0.23 -0.04 3.68 3.88 2a42B1 PRO 227 HD3 -0.02 0.44 0.33 -0.04 3.65 4.36 2a42B1 GLY 228 H -0.01 0.12 0.21 -0.55 8.43 8.21 2a42B1 GLY 228 HA2 -0.00 0.01 0.41 -0.51 4.01 3.92 2a42B1 GLY 228 HA3 -0.01 0.11 0.49 -0.51 4.01 4.10 2a42B1 SER 229 H -0.01 0.48 -0.51 -0.55 8.46 7.87 2a42B1 SER 229 HA -0.00 0.08 0.44 -0.75 4.49 4.25 2a42B1 SER 229 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.95 2a42B1 SER 229 HB3 -0.01 0.05 0.05 -0.04 3.93 3.98 2a42B1 ALA 230 H -0.01 -0.00 -0.17 -0.55 8.40 7.67 2a42B1 ALA 230 HA -0.01 0.41 0.87 -0.75 4.34 4.85 2a42B1 ALA 230 HB3 -0.02 -0.03 0.03 -0.04 1.41 1.35 2a42B1 ALA 231 H 0.01 0.50 0.37 -0.55 8.40 8.73 2a42B1 ALA 231 HA 0.01 0.02 0.60 -0.75 4.34 4.22 2a42B1 ALA 231 HB3 0.01 0.05 -0.13 -0.04 1.41 1.30 2a42B1 PRO 232 HA 0.08 0.21 0.78 -0.51 4.44 4.99 2a42B1 PRO 232 HB2 -0.00 -0.01 -0.01 -0.04 2.28 2.21 2a42B1 PRO 232 HB3 0.16 -0.01 0.06 -0.04 2.02 2.19 2a42B1 PRO 232 HG2 0.04 0.02 0.03 -0.04 2.03 2.08 2a42B1 PRO 232 HG3 0.07 -0.02 -0.07 -0.04 2.03 1.96 2a42B1 PRO 232 HD2 -0.01 0.11 0.22 -0.04 3.68 3.97 2a42B1 PRO 232 HD3 0.02 0.12 0.23 -0.04 3.65 3.98 2a42B1 PHE 233 H 0.15 0.74 0.24 -0.55 8.34 8.91 2a42B1 PHE 233 HA -0.13 0.18 0.85 -0.75 4.62 4.77 2a42B1 PHE 233 HB2 0.03 0.08 -0.01 -0.04 3.15 3.20 2a42B1 PHE 233 HB3 -0.01 -0.04 0.17 -0.04 3.06 3.14 2a42B1 PHE 233 HD2 -0.03 0.01 -0.03 -0.04 7.28 7.19 2a42B1 PHE 233 HE2 -0.14 0.01 -0.08 -0.04 7.38 7.13 2a42B1 PHE 233 HZ -0.35 0.03 -0.11 -0.04 7.32 6.85 2a42B1 ASP 234 H -0.56 0.29 -0.03 -0.55 8.40 7.55 2a42B1 ASP 234 HA -1.77 0.09 0.52 -0.75 4.63 2.72 2a42B1 ASP 234 HB2 -0.79 0.13 0.04 -0.04 2.71 2.05 2a42B1 ASP 234 HB3 -0.53 0.05 0.19 -0.04 2.70 2.36 2a42B1 PHE 235 H -0.92 0.36 0.20 -0.55 8.34 7.43 2a42B1 PHE 235 HA -1.17 0.09 0.28 -0.75 4.62 3.07 2a42B1 PHE 235 HB2 -0.23 0.02 0.03 -0.04 3.15 2.92 2a42B1 PHE 235 HB3 -0.25 0.10 0.03 -0.04 3.06 2.89 2a42B1 PHE 235 HD2 -0.01 0.04 -0.06 -0.04 7.28 7.21 2a42B1 PHE 235 HE2 0.21 0.12 0.15 -0.04 7.38 7.82 2a42B1 PHE 235 HZ 0.22 0.08 0.02 -0.04 7.32 7.61 2a42B1 GLN 236 H -0.64 0.11 -0.17 -0.55 8.47 7.22 2a42B1 GLN 236 HA -0.03 0.05 0.47 -0.75 4.36 4.09 2a42B1 GLN 236 HB2 -0.14 0.01 0.05 -0.04 2.15 2.03 2a42B1 GLN 236 HB3 -0.19 -0.02 0.02 -0.04 2.02 1.78 2a42B1 GLN 236 HG2 -0.08 0.04 -0.33 -0.04 2.40 1.99 2a42B1 GLN 236 HG3 -0.03 0.09 -0.19 -0.04 2.39 2.21 2a42B1 GLN 236 HE21 -0.02 -0.08 -0.02 -0.04 6.97 6.81 2a42B1 GLN 236 HE22 -0.03 0.12 -0.09 -0.04 7.69 7.66 2a42B1 ALA 237 H -0.33 0.11 -0.21 -0.55 8.40 7.42 2a42B1 ALA 237 HA -0.12 0.09 0.53 -0.75 4.34 4.09 2a42B1 ALA 237 HB3 -0.21 0.04 0.08 -0.04 1.41 1.27 2a42B1 ALA 238 H -0.47 0.54 0.03 -0.55 8.40 7.95 2a42B1 ALA 238 HA -0.14 0.04 0.28 -0.75 4.34 3.77 2a42B1 ALA 238 HB3 -0.64 -0.01 -0.01 -0.04 1.41 0.71 2a42B1 TYR 239 H -0.14 0.40 -0.39 -0.55 8.29 7.60 2a42B1 TYR 239 HA 0.08 0.21 0.77 -0.75 4.56 4.86 2a42B1 TYR 239 HB2 0.03 0.03 0.02 -0.04 3.06 3.09 2a42B1 TYR 239 HB3 0.17 -0.05 0.09 -0.04 2.98 3.16 2a42B1 TYR 239 HD2 0.11 0.06 -0.18 -0.04 7.15 7.09 2a42B1 TYR 239 HE2 0.22 0.02 -0.09 -0.04 6.85 6.97 2a42B1 GLY 240 H 0.02 0.30 -0.38 -0.55 8.43 7.83 2a42B1 GLY 240 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 2a42B1 GLY 240 HA3 0.06 -0.01 0.35 -0.51 4.01 3.89 2a42B1 LEU 241 H 0.02 0.49 0.04 -0.55 8.37 8.37 2a42B1 LEU 241 HA 0.04 0.10 0.55 -0.75 4.35 4.29 2a42B1 LEU 241 HB2 0.01 -0.09 0.02 -0.04 1.64 1.54 2a42B1 LEU 241 HB3 -0.00 -0.10 0.02 -0.04 1.64 1.51 2a42B1 LEU 241 HG 0.09 0.08 -0.10 -0.04 1.64 1.66 2a42B1 LEU 241 HD13 -0.03 -0.04 -0.20 -0.04 0.93 0.62 2a42B1 LEU 241 HD23 -0.10 0.03 -0.16 -0.04 0.89 0.62 2a42B1 SER 242 H 0.03 0.09 0.17 -0.55 8.46 8.20 2a42B1 SER 242 HA 0.01 0.20 0.69 -0.75 4.49 4.63 2a42B1 SER 242 HB2 0.02 -0.04 0.16 -0.04 3.95 4.05 2a42B1 SER 242 HB3 0.02 0.16 0.16 -0.04 3.93 4.23 2a42B1 ASN 243 H 0.01 0.21 0.15 -0.55 8.53 8.35 2a42B1 ASN 243 HA 0.00 0.14 0.45 -0.75 4.76 4.61 2a42B1 ASN 243 HB2 -0.01 0.08 0.13 -0.04 2.88 3.04 2a42B1 ASN 243 HB3 0.00 -0.03 0.09 -0.04 2.79 2.81 2a42B1 ASN 243 HD21 -0.03 0.30 0.09 -0.04 7.03 7.35 2a42B1 ASN 243 HD22 -0.02 -0.03 0.08 -0.04 7.74 7.73 2a42B1 GLU 244 H 0.02 0.08 -0.14 -0.55 8.60 8.01 2a42B1 GLU 244 HA 0.03 0.11 0.42 -0.75 4.29 4.10 2a42B1 GLU 244 HB2 0.03 -0.04 0.03 -0.04 2.09 2.07 2a42B1 GLU 244 HB3 0.03 0.07 -0.03 -0.04 1.99 2.01 2a42B1 GLU 244 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 2a42B1 GLU 244 HG3 0.02 0.01 0.00 -0.04 2.34 2.33 2a42B1 MET 245 H 0.04 0.05 -0.25 -0.55 8.47 7.75 2a42B1 MET 245 HA 0.05 0.08 0.50 -0.75 4.52 4.39 2a42B1 MET 245 HB2 0.05 -0.04 0.09 -0.04 2.15 2.21 2a42B1 MET 245 HB3 0.02 0.05 0.09 -0.04 2.03 2.14 2a42B1 MET 245 HG2 0.04 0.05 -0.03 -0.04 2.63 2.65 2a42B1 MET 245 HG3 -0.08 0.04 -0.19 -0.04 2.56 2.29 2a42B1 MET 245 HE3 0.10 -0.00 -0.02 -0.04 2.10 2.14 2a42B1 ALA 246 H 0.05 0.56 -0.20 -0.55 8.40 8.27 2a42B1 ALA 246 HA 0.31 0.00 0.35 -0.75 4.34 4.25 2a42B1 ALA 246 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 2a42B1 LEU 247 H 0.07 0.56 -0.15 -0.55 8.37 8.30 2a42B1 LEU 247 HA 0.12 0.25 0.26 -0.75 4.35 4.22 2a42B1 LEU 247 HB2 0.05 0.04 0.02 -0.04 1.64 1.71 2a42B1 LEU 247 HB3 0.05 -0.09 -0.04 -0.04 1.64 1.52 2a42B1 LEU 247 HG 0.03 0.24 0.03 -0.04 1.64 1.90 2a42B1 LEU 247 HD13 0.01 -0.04 -0.06 -0.04 0.93 0.80 2a42B1 LEU 247 HD23 -0.00 0.01 -0.19 -0.04 0.89 0.68 2a42B1 ALA 248 H 0.08 0.35 -0.38 -0.55 8.40 7.91 2a42B1 ALA 248 HA 0.06 0.00 0.46 -0.75 4.34 4.11 2a42B1 ALA 248 HB3 0.06 -0.00 0.08 -0.04 1.41 1.51 2a42B1 ILE 249 H 0.13 0.39 -0.31 -0.55 8.25 7.92 2a42B1 ILE 249 HA 0.07 0.00 0.67 -0.75 4.18 4.17 2a42B1 ILE 249 HB 0.12 0.20 0.21 -0.04 1.89 2.38 2a42B1 ILE 249 HG12 0.07 -0.05 0.02 -0.04 1.49 1.49 2a42B1 ILE 249 HG13 0.05 0.04 -0.01 -0.04 1.21 1.25 2a42B1 ILE 249 HG23 -0.14 -0.03 -0.13 -0.04 0.93 0.59 2a42B1 ILE 249 HD13 -0.23 -0.02 -0.08 -0.04 0.88 0.51 2a42B1 SER 250 H 0.30 0.57 0.20 -0.55 8.46 8.98 2a42B1 SER 250 HA 0.13 0.04 0.40 -0.75 4.49 4.30 2a42B1 SER 250 HB2 0.08 0.12 0.06 -0.04 3.95 4.17 2a42B1 SER 250 HB3 0.53 0.24 0.10 -0.04 3.93 4.75 2a42B1 ASP 251 H 0.16 0.07 0.19 -0.55 8.40 8.28 2a42B1 ASP 251 HA 0.03 0.22 0.97 -0.75 4.63 5.10 2a42B1 ASP 251 HB2 -0.02 -0.09 0.21 -0.04 2.71 2.77 2a42B1 ASP 251 HB3 0.05 0.08 0.11 -0.04 2.70 2.90 2a42B1 HIS 252 H 0.33 0.16 -0.02 -0.55 8.41 8.34 2a42B1 HIS 252 HA -0.05 0.11 1.17 -0.75 4.63 5.11 2a42B1 HIS 252 HB2 0.21 0.16 0.14 -0.04 3.26 3.73 2a42B1 HIS 252 HB3 0.19 0.22 0.12 -0.04 3.20 3.69 2a42B1 HIS 252 HD2 0.07 -0.11 -0.13 -0.04 6.97 6.75 2a42B1 HIS 252 HE1 0.20 -0.09 -0.05 -0.04 7.75 7.77 2a42B1 TYR 253 H -0.03 0.59 0.16 -0.55 8.29 8.46 2a42B1 TYR 253 HA 0.32 0.14 0.88 -0.75 4.56 5.15 2a42B1 TYR 253 HB2 0.03 -0.05 0.00 -0.04 3.06 3.00 2a42B1 TYR 253 HB3 -0.01 0.28 0.05 -0.04 2.98 3.26 2a42B1 TYR 253 HD2 -0.41 0.10 -0.01 -0.04 7.15 6.78 2a42B1 TYR 253 HE2 -0.41 -0.01 -0.08 -0.04 6.85 6.31 2a42B1 PRO 254 HA 0.07 0.15 0.69 -0.51 4.44 4.84 2a42B1 PRO 254 HB2 0.04 -0.01 -0.11 -0.04 2.28 2.16 2a42B1 PRO 254 HB3 -0.20 0.04 -0.08 -0.04 2.02 1.74 2a42B1 PRO 254 HG2 -0.00 0.06 0.05 -0.04 2.03 2.10 2a42B1 PRO 254 HG3 -1.66 0.02 0.01 -0.04 2.03 0.36 2a42B1 PRO 254 HD2 0.29 0.32 0.36 -0.04 3.68 4.60 2a42B1 PRO 254 HD3 -0.07 0.14 0.23 -0.04 3.65 3.91 2a42B1 VAL 255 H 0.02 0.50 0.36 -0.55 8.24 8.57 2a42B1 VAL 255 HA 0.04 0.21 0.89 -0.75 4.13 4.51 2a42B1 VAL 255 HB -0.01 0.06 -0.12 -0.04 2.12 2.00 2a42B1 VAL 255 HG13 0.07 0.04 -0.18 -0.04 0.97 0.86 2a42B1 VAL 255 HG23 -0.05 -0.02 -0.10 -0.04 0.95 0.75 2a42B1 GLU 256 H -0.00 0.66 0.25 -0.55 8.60 8.97 2a42B1 GLU 256 HA -0.16 0.28 1.14 -0.75 4.29 4.80 2a42B1 GLU 256 HB2 0.01 0.05 0.00 -0.04 2.09 2.11 2a42B1 GLU 256 HB3 -0.09 -0.10 -0.19 -0.04 1.99 1.57 2a42B1 GLU 256 HG2 0.07 0.09 -0.05 -0.04 2.34 2.42 2a42B1 GLU 256 HG3 0.04 0.10 -0.17 -0.04 2.34 2.26 2a42B1 VAL 257 H -0.06 0.62 0.38 -0.55 8.24 8.63 2a42B1 VAL 257 HA -0.02 0.15 0.44 -0.75 4.13 3.94 2a42B1 VAL 257 HB -0.05 -0.01 -0.22 -0.04 2.12 1.80 2a42B1 VAL 257 HG13 -0.08 0.00 -0.18 -0.04 0.97 0.67 2a42B1 VAL 257 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.83 2a42B1 THR 258 H -0.03 0.16 0.12 -0.55 8.28 7.98 2a42B1 THR 258 HA -0.02 0.38 1.18 -0.75 4.39 5.18 2a42B1 THR 258 HB -0.02 -0.11 0.12 -0.04 4.32 4.28 2a42B1 THR 258 HG23 -0.02 0.03 -0.17 -0.04 1.22 1.02 2a42B1 LEU 259 H -0.05 0.66 0.26 -0.55 8.37 8.69 2a42B1 LEU 259 HA -0.07 0.27 0.91 -0.75 4.35 4.72 2a42B1 LEU 259 HB2 -0.09 0.03 -0.03 -0.04 1.64 1.51 2a42B1 LEU 259 HB3 -0.12 -0.11 -0.04 -0.04 1.64 1.34 2a42B1 LEU 259 HG -0.15 0.03 -0.17 -0.04 1.64 1.32 2a42B1 LEU 259 HD13 -0.45 -0.02 -0.17 -0.04 0.93 0.25 2a42B1 LEU 259 HD23 -0.14 0.03 -0.36 -0.04 0.89 0.38 2a42B1 THR 260 H -0.05 0.67 0.17 -0.55 8.28 8.53 2a42B1 THR 260 HA -0.03 0.20 0.49 -0.75 4.39 4.30 2a42B1 THR 260 HB -0.03 0.04 -0.03 -0.04 4.32 4.26 2a42B1 THR 260 HG23 -0.02 0.01 0.10 -0.04 1.22 1.27