============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 9 0.840 -16.813 26.247 91.777 -99.200 -91.000 TYR 14 0.840 -12.142 33.400 87.358 -99.200 -91.000 PHE 15 1.000 -15.516 31.328 95.469 -99.200 -91.000 PHE 27 1.000 -20.848 37.492 105.649 -99.200 -91.000 PHE 31 1.000 -14.205 41.686 95.211 -99.200 -91.000 TRP 39 1.040 -26.981 41.115 97.043 -99.200 -91.000 TRP6 39 1.020 -27.296 38.821 97.498 -99.200 -91.000 TYR 44 0.840 -32.317 41.142 110.863 -99.200 -91.000 HIS 53 0.900 -24.864 30.040 99.898 -99.200 -91.000 PHE 56 1.000 -23.272 41.853 109.354 -99.200 -91.000 PHE 64 1.000 -26.069 46.472 111.092 -99.200 -91.000 TYR 75 0.840 -27.822 40.547 91.264 -99.200 -91.000 TYR 86 0.840 -24.694 53.801 106.014 -99.200 -91.000 PHE 101 1.000 -23.739 45.345 105.331 -99.200 -91.000 PHE 111 1.000 -26.909 31.240 89.675 -99.200 -91.000 TYR 113 0.840 -30.079 24.805 98.405 -99.200 -91.000 TYR 114 0.840 -28.487 23.372 93.197 -99.200 -91.000 PHE 117 1.000 -22.273 33.368 93.628 -99.200 -91.000 TYR 125 0.840 -19.028 54.400 85.318 -99.200 -91.000 PHE 137 1.000 -11.962 51.902 93.115 -99.200 -91.000 TRP 141 1.040 -12.032 59.037 93.942 -99.200 -91.000 TRP6 141 1.020 -9.710 59.060 93.638 -99.200 -91.000 PHE 151 1.000 -12.546 48.588 89.217 -99.200 -91.000 TYR 154 0.840 -3.955 36.880 86.126 -99.200 -91.000 TYR 174 0.840 -1.145 40.569 87.988 -99.200 -91.000 TYR 175 0.840 0.099 46.041 81.691 -99.200 -91.000 TRP 181 1.040 -5.098 53.228 78.867 -99.200 -91.000 TRP6 181 1.020 -5.647 52.684 81.071 -99.200 -91.000 TYR 189 0.840 -25.337 47.142 82.837 -99.200 -91.000 TRP 190 1.040 -16.953 49.197 84.840 -99.200 -91.000 TRP6 190 1.020 -15.498 50.950 84.303 -99.200 -91.000 PHE 260 1.000 -15.125 39.350 70.252 -99.200 -91.000 TYR 267 0.840 -8.329 44.872 72.362 -99.200 -91.000 TYR 274 0.840 -13.143 29.943 69.494 -99.200 -91.000 PHE 286 1.000 -17.943 32.589 70.622 -99.200 -91.000 TRP 299 1.040 -23.032 41.576 70.482 -99.200 -91.000 TRP6 299 1.020 -22.285 39.514 69.664 -99.200 -91.000 PHE 305 1.000 -12.166 40.943 75.632 -99.200 -91.000 TYR 309 0.840 -7.179 40.234 74.903 -99.200 -91.000 TYR 310 0.840 -3.863 44.174 84.423 -99.200 -91.000 PHE 313 1.000 -13.004 46.874 84.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5pepA1 ILE 1 HA 0.13 0.10 0.27 -0.75 4.18 3.92 5pepA1 ILE 1 HB 0.07 -0.05 0.12 -0.04 1.89 1.99 5pepA1 ILE 1 HG12 0.11 0.09 0.07 -0.04 1.49 1.71 5pepA1 ILE 1 HG13 0.09 -0.03 0.09 -0.04 1.21 1.32 5pepA1 ILE 1 HG23 0.09 -0.02 -0.18 -0.04 0.93 0.78 5pepA1 ILE 1 HD13 0.07 -0.02 0.02 -0.04 0.88 0.90 5pepA1 GLY 2 H 0.13 0.31 0.21 -0.55 8.43 8.53 5pepA1 GLY 2 HA2 0.07 0.23 0.68 -0.51 4.01 4.48 5pepA1 GLY 2 HA3 0.10 -0.11 0.35 -0.51 4.01 3.84 5pepA1 ASP 3 H 0.04 0.76 0.35 -0.55 8.40 9.00 5pepA1 ASP 3 HA 0.03 0.16 0.96 -0.75 4.63 5.03 5pepA1 ASP 3 HB2 0.05 0.08 -0.15 -0.04 2.71 2.65 5pepA1 ASP 3 HB3 0.03 -0.04 0.12 -0.04 2.70 2.77 5pepA1 GLU 4 H -0.05 0.50 0.21 -0.55 8.60 8.71 5pepA1 GLU 4 HA -0.05 0.17 1.05 -0.75 4.29 4.70 5pepA1 GLU 4 HB2 -0.10 -0.13 0.07 -0.04 2.09 1.89 5pepA1 GLU 4 HB3 -0.28 0.03 0.24 -0.04 1.99 1.95 5pepA1 GLU 4 HG2 -0.92 -0.06 -0.03 -0.04 2.34 1.28 5pepA1 GLU 4 HG3 -0.36 0.17 -0.28 -0.04 2.34 1.83 5pepA1 PRO 5 HA -0.04 0.23 0.70 -0.51 4.44 4.82 5pepA1 PRO 5 HB2 -0.02 -0.01 -0.00 -0.04 2.28 2.21 5pepA1 PRO 5 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 5pepA1 PRO 5 HG2 -0.00 -0.00 0.11 -0.04 2.03 2.09 5pepA1 PRO 5 HG3 0.01 0.06 0.06 -0.04 2.03 2.11 5pepA1 PRO 5 HD2 -0.02 0.06 0.33 -0.04 3.68 4.01 5pepA1 PRO 5 HD3 -0.01 0.28 -0.06 -0.04 3.65 3.82 5pepA1 LEU 6 H -0.05 0.64 0.33 -0.55 8.37 8.75 5pepA1 LEU 6 HA -0.09 0.24 1.00 -0.75 4.35 4.75 5pepA1 LEU 6 HB2 -0.04 -0.12 -0.14 -0.04 1.64 1.30 5pepA1 LEU 6 HB3 -0.03 0.01 -0.19 -0.04 1.64 1.39 5pepA1 LEU 6 HG -0.20 0.04 -0.41 -0.04 1.64 1.03 5pepA1 LEU 6 HD13 -0.17 -0.01 -0.23 -0.04 0.93 0.48 5pepA1 LEU 6 HD23 -0.33 0.00 -0.29 -0.04 0.89 0.23 5pepA1 GLU 7 H -0.25 0.86 0.36 -0.55 8.60 9.02 5pepA1 GLU 7 HA -0.16 0.07 0.78 -0.75 4.29 4.23 5pepA1 GLU 7 HB2 -0.68 0.03 0.13 -0.04 2.09 1.53 5pepA1 GLU 7 HB3 -0.79 0.01 -0.05 -0.04 1.99 1.12 5pepA1 GLU 7 HG2 -0.13 0.04 0.01 -0.04 2.34 2.22 5pepA1 GLU 7 HG3 -0.11 -0.01 -0.03 -0.04 2.34 2.15 5pepA1 ASN 8 H -0.13 0.22 0.19 -0.55 8.53 8.27 5pepA1 ASN 8 HA -0.70 0.04 0.54 -0.75 4.76 3.88 5pepA1 ASN 8 HB2 0.02 0.02 0.05 -0.04 2.88 2.93 5pepA1 ASN 8 HB3 -0.10 0.20 0.10 -0.04 2.79 2.95 5pepA1 ASN 8 HD21 -0.02 -0.22 -0.27 -0.04 7.03 6.48 5pepA1 ASN 8 HD22 0.04 0.20 -0.38 -0.04 7.74 7.56 5pepA1 TYR 9 H -0.43 0.50 0.23 -0.55 8.29 8.04 5pepA1 TYR 9 HA -0.14 0.21 1.03 -0.75 4.56 4.90 5pepA1 TYR 9 HB2 -0.03 0.05 0.04 -0.04 3.06 3.08 5pepA1 TYR 9 HB3 0.00 -0.02 0.35 -0.04 2.98 3.27 5pepA1 TYR 9 HD2 0.08 -0.02 0.01 -0.04 7.15 7.18 5pepA1 TYR 9 HE2 0.05 0.02 -0.02 -0.04 6.85 6.86 5pepA1 LEU 10 H -0.29 0.31 0.10 -0.55 8.37 7.95 5pepA1 LEU 10 HA -0.24 0.07 0.28 -0.75 4.35 3.70 5pepA1 LEU 10 HB2 -0.48 0.12 -0.05 -0.04 1.64 1.19 5pepA1 LEU 10 HB3 -0.26 0.03 0.16 -0.04 1.64 1.53 5pepA1 LEU 10 HG -1.26 -0.08 -0.14 -0.04 1.64 0.11 5pepA1 LEU 10 HD13 -0.46 0.02 -0.04 -0.04 0.93 0.42 5pepA1 LEU 10 HD23 -0.23 0.01 0.04 -0.04 0.89 0.67 5pepA1 ASP 11 H -0.24 0.06 -0.41 -0.55 8.40 7.26 5pepA1 ASP 11 HA -0.18 0.04 0.13 -0.75 4.63 3.86 5pepA1 ASP 11 HB2 -0.06 0.06 -0.31 -0.04 2.71 2.35 5pepA1 ASP 11 HB3 -0.00 0.10 0.19 -0.04 2.70 2.95 5pepA1 THR 12 H -0.18 0.46 -0.66 -0.55 8.28 7.34 5pepA1 THR 12 HA 0.05 0.16 0.97 -0.75 4.39 4.82 5pepA1 THR 12 HB -0.05 0.20 -0.02 -0.04 4.32 4.41 5pepA1 THR 12 HG23 0.15 -0.01 -0.20 -0.04 1.22 1.11 5pepA1 GLU 13 H -0.08 0.34 0.16 -0.55 8.60 8.47 5pepA1 GLU 13 HA 0.15 0.14 0.81 -0.75 4.29 4.65 5pepA1 GLU 13 HB2 0.42 0.01 -0.08 -0.04 2.09 2.40 5pepA1 GLU 13 HB3 0.41 -0.03 -0.03 -0.04 1.99 2.31 5pepA1 GLU 13 HG2 0.18 -0.05 -0.07 -0.04 2.34 2.36 5pepA1 GLU 13 HG3 0.17 0.10 0.09 -0.04 2.34 2.66 5pepA1 TYR 14 H 0.24 0.23 0.04 -0.55 8.29 8.25 5pepA1 TYR 14 HA -0.12 0.45 1.11 -0.75 4.56 5.24 5pepA1 TYR 14 HB2 -0.04 0.03 0.13 -0.04 3.06 3.13 5pepA1 TYR 14 HB3 -0.10 0.02 -0.07 -0.04 2.98 2.80 5pepA1 TYR 14 HD2 -0.08 0.03 -0.20 -0.04 7.15 6.86 5pepA1 TYR 14 HE2 -0.09 0.06 -0.15 -0.04 6.85 6.63 5pepA1 PHE 15 H -0.47 0.43 0.23 -0.55 8.34 7.98 5pepA1 PHE 15 HA 0.08 0.19 1.13 -0.75 4.62 5.26 5pepA1 PHE 15 HB2 0.06 0.02 0.01 -0.04 3.15 3.19 5pepA1 PHE 15 HB3 0.01 -0.07 -0.26 -0.04 3.06 2.70 5pepA1 PHE 15 HD2 0.04 -0.05 -0.23 -0.04 7.28 7.00 5pepA1 PHE 15 HE2 -0.14 -0.02 -0.07 -0.04 7.38 7.11 5pepA1 PHE 15 HZ -0.12 0.01 -0.05 -0.04 7.32 7.12 5pepA1 GLY 16 H 0.35 0.64 0.41 -0.55 8.43 9.29 5pepA1 GLY 16 HA2 0.09 0.09 0.78 -0.51 4.01 4.46 5pepA1 GLY 16 HA3 0.05 0.13 0.38 -0.51 4.01 4.05 5pepA1 THR 17 H 0.08 0.22 0.22 -0.55 8.28 8.25 5pepA1 THR 17 HA 0.14 0.29 1.03 -0.75 4.39 5.09 5pepA1 THR 17 HB 0.07 -0.01 0.11 -0.04 4.32 4.45 5pepA1 THR 17 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.12 5pepA1 ILE 18 H 0.12 0.46 0.41 -0.55 8.25 8.69 5pepA1 ILE 18 HA 0.09 0.25 0.85 -0.75 4.18 4.62 5pepA1 ILE 18 HB 0.04 0.00 0.10 -0.04 1.89 2.00 5pepA1 ILE 18 HG12 0.06 0.01 -0.13 -0.04 1.49 1.39 5pepA1 ILE 18 HG13 0.13 -0.03 -0.19 -0.04 1.21 1.08 5pepA1 ILE 18 HG23 0.15 -0.03 -0.22 -0.04 0.93 0.78 5pepA1 ILE 18 HD13 -0.11 -0.01 -0.23 -0.04 0.88 0.48 5pepA1 GLY 19 H 0.05 0.36 0.30 -0.55 8.43 8.60 5pepA1 GLY 19 HA2 0.12 0.36 0.72 -0.51 4.01 4.69 5pepA1 GLY 19 HA3 0.06 -0.03 0.19 -0.51 4.01 3.73 5pepA1 ILE 20 H 0.20 0.54 0.24 -0.55 8.25 8.68 5pepA1 ILE 20 HA -0.06 0.32 1.02 -0.75 4.18 4.70 5pepA1 ILE 20 HB -0.22 0.00 0.04 -0.04 1.89 1.67 5pepA1 ILE 20 HG12 -0.42 0.03 -0.19 -0.04 1.49 0.86 5pepA1 ILE 20 HG13 -0.10 -0.14 -0.77 -0.04 1.21 0.16 5pepA1 ILE 20 HG23 -0.94 -0.00 -0.25 -0.04 0.93 -0.30 5pepA1 ILE 20 HD13 -0.65 0.01 -0.22 -0.04 0.88 -0.03 5pepA1 GLY 21 H 0.07 0.52 0.19 -0.55 8.43 8.66 5pepA1 GLY 21 HA2 0.25 -0.09 0.27 -0.51 4.01 3.94 5pepA1 GLY 21 HA3 0.33 0.28 0.75 -0.51 4.01 4.86 5pepA1 THR 22 H 0.15 0.10 0.13 -0.55 8.28 8.10 5pepA1 THR 22 HA 0.07 0.02 0.55 -0.75 4.39 4.28 5pepA1 THR 22 HB 0.08 -0.15 0.19 -0.04 4.32 4.39 5pepA1 THR 22 HG23 0.05 0.03 -0.04 -0.04 1.22 1.22 5pepA1 PRO 23 HA 0.04 0.02 0.36 -0.51 4.44 4.36 5pepA1 PRO 23 HB2 0.02 0.12 -0.10 -0.04 2.28 2.28 5pepA1 PRO 23 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 5pepA1 PRO 23 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 5pepA1 PRO 23 HG3 0.02 0.01 0.10 -0.04 2.03 2.11 5pepA1 PRO 23 HD2 0.02 0.30 0.51 -0.04 3.68 4.47 5pepA1 PRO 23 HD3 0.03 0.05 0.16 -0.04 3.65 3.85 5pepA1 ALA 24 H 0.04 0.07 0.03 -0.55 8.40 7.99 5pepA1 ALA 24 HA 0.10 0.16 -0.07 -0.75 4.34 3.78 5pepA1 ALA 24 HB3 0.05 -0.02 -0.06 -0.04 1.41 1.34 5pepA1 GLN 25 H 0.19 0.41 0.13 -0.55 8.47 8.66 5pepA1 GLN 25 HA -0.04 0.12 0.79 -0.75 4.36 4.48 5pepA1 GLN 25 HB2 0.48 0.04 0.19 -0.04 2.15 2.83 5pepA1 GLN 25 HB3 -0.03 0.04 -0.01 -0.04 2.02 1.98 5pepA1 GLN 25 HG2 -0.02 0.00 -0.02 -0.04 2.40 2.32 5pepA1 GLN 25 HG3 0.06 0.11 -0.15 -0.04 2.39 2.38 5pepA1 GLN 25 HE21 -0.61 0.07 -0.07 -0.04 6.97 6.32 5pepA1 GLN 25 HE22 -0.06 0.12 -0.12 -0.04 7.69 7.59 5pepA1 ASP 26 H -0.19 0.14 0.14 -0.55 8.40 7.94 5pepA1 ASP 26 HA -0.01 0.36 0.76 -0.75 4.63 4.98 5pepA1 ASP 26 HB2 -0.13 -0.02 0.10 -0.04 2.71 2.62 5pepA1 ASP 26 HB3 -0.06 -0.02 0.04 -0.04 2.70 2.63 5pepA1 PHE 27 H 0.10 0.51 0.35 -0.55 8.34 8.74 5pepA1 PHE 27 HA 0.01 0.09 0.65 -0.75 4.62 4.61 5pepA1 PHE 27 HB2 -0.03 -0.03 -0.09 -0.04 3.15 2.95 5pepA1 PHE 27 HB3 -0.02 0.00 -0.13 -0.04 3.06 2.87 5pepA1 PHE 27 HD2 0.01 0.01 -0.15 -0.04 7.28 7.11 5pepA1 PHE 27 HE2 0.17 0.02 -0.35 -0.04 7.38 7.19 5pepA1 PHE 27 HZ 0.28 -0.10 -0.32 -0.04 7.32 7.14 5pepA1 THR 28 H 0.09 0.16 0.19 -0.55 8.28 8.16 5pepA1 THR 28 HA 0.14 0.33 0.91 -0.75 4.39 5.02 5pepA1 THR 28 HB -0.01 0.00 0.05 -0.04 4.32 4.33 5pepA1 THR 28 HG23 0.08 0.00 -0.06 -0.04 1.22 1.20 5pepA1 VAL 29 H 0.17 0.73 0.42 -0.55 8.24 9.00 5pepA1 VAL 29 HA -0.07 0.22 0.88 -0.75 4.13 4.40 5pepA1 VAL 29 HB -0.25 -0.06 -0.24 -0.04 2.12 1.53 5pepA1 VAL 29 HG13 -0.16 -0.02 -0.42 -0.04 0.97 0.33 5pepA1 VAL 29 HG23 -0.06 0.03 -0.25 -0.04 0.95 0.63 5pepA1 ILE 30 H -0.26 0.44 0.32 -0.55 8.25 8.19 5pepA1 ILE 30 HA 0.03 0.23 0.73 -0.75 4.18 4.41 5pepA1 ILE 30 HB -0.51 0.03 0.19 -0.04 1.89 1.57 5pepA1 ILE 30 HG12 -0.22 0.09 -0.10 -0.04 1.49 1.22 5pepA1 ILE 30 HG13 -0.65 -0.02 -0.14 -0.04 1.21 0.36 5pepA1 ILE 30 HG23 -0.20 -0.02 -0.28 -0.04 0.93 0.40 5pepA1 ILE 30 HD13 -1.17 0.00 -0.06 -0.04 0.88 -0.39 5pepA1 PHE 31 H 0.27 0.35 0.11 -0.55 8.34 8.52 5pepA1 PHE 31 HA -0.13 0.27 0.84 -0.75 4.62 4.85 5pepA1 PHE 31 HB2 -0.09 0.04 0.12 -0.04 3.15 3.19 5pepA1 PHE 31 HB3 -0.15 -0.01 0.01 -0.04 3.06 2.87 5pepA1 PHE 31 HD2 -0.12 -0.02 -0.15 -0.04 7.28 6.95 5pepA1 PHE 31 HE2 -0.06 0.00 -0.16 -0.04 7.38 7.12 5pepA1 PHE 31 HZ -0.04 -0.01 -0.12 -0.04 7.32 7.11 5pepA1 ASP 32 H -0.17 0.59 0.01 -0.55 8.40 8.28 5pepA1 ASP 32 HA -0.03 -0.01 0.48 -0.75 4.63 4.31 5pepA1 ASP 32 HB2 -0.14 0.12 -0.12 -0.04 2.71 2.53 5pepA1 ASP 32 HB3 -0.07 -0.01 -0.03 -0.04 2.70 2.55 5pepA1 THR 33 H -0.01 0.06 0.21 -0.55 8.28 7.99 5pepA1 THR 33 HA 0.04 0.12 0.58 -0.75 4.39 4.39 5pepA1 THR 33 HB -0.16 0.10 0.20 -0.04 4.32 4.41 5pepA1 THR 33 HG23 -0.57 0.05 -0.05 -0.04 1.22 0.62 5pepA1 GLY 34 H 0.11 -0.06 -0.44 -0.55 8.43 7.49 5pepA1 GLY 34 HA2 0.37 0.14 0.64 -0.51 4.01 4.65 5pepA1 GLY 34 HA3 0.20 -0.03 0.22 -0.51 4.01 3.88 5pepA1 SER 35 H 0.13 0.25 -0.24 -0.55 8.46 8.05 5pepA1 SER 35 HA 0.16 0.27 0.77 -0.75 4.49 4.94 5pepA1 SER 35 HB2 0.29 0.08 -0.11 -0.04 3.95 4.16 5pepA1 SER 35 HB3 0.08 -0.05 -0.06 -0.04 3.93 3.86 5pepA1 SER 36 H 0.09 0.09 0.12 -0.55 8.46 8.21 5pepA1 SER 36 HA 0.04 0.11 0.67 -0.75 4.49 4.55 5pepA1 SER 36 HB2 0.02 -0.02 -0.24 -0.04 3.95 3.67 5pepA1 SER 36 HB3 0.03 0.08 -0.15 -0.04 3.93 3.85 5pepA1 ASN 37 H 0.10 -0.10 0.12 -0.55 8.53 8.11 5pepA1 ASN 37 HA 0.06 0.32 0.62 -0.75 4.76 5.00 5pepA1 ASN 37 HB2 0.24 -0.07 0.00 -0.04 2.88 3.01 5pepA1 ASN 37 HB3 0.21 0.07 -0.09 -0.04 2.79 2.93 5pepA1 ASN 37 HD21 0.02 0.15 -0.03 -0.04 7.03 7.13 5pepA1 ASN 37 HD22 0.05 0.07 -0.07 -0.04 7.74 7.74 5pepA1 LEU 38 H 0.08 0.29 0.14 -0.55 8.37 8.33 5pepA1 LEU 38 HA -0.10 0.48 1.08 -0.75 4.35 5.05 5pepA1 LEU 38 HB2 -0.09 -0.04 0.07 -0.04 1.64 1.53 5pepA1 LEU 38 HB3 0.02 0.09 0.19 -0.04 1.64 1.90 5pepA1 LEU 38 HG 0.04 -0.02 -0.49 -0.04 1.64 1.12 5pepA1 LEU 38 HD13 -0.20 0.03 -0.16 -0.04 0.93 0.56 5pepA1 LEU 38 HD23 -0.08 0.01 -0.13 -0.04 0.89 0.65 5pepA1 TRP 39 H -0.25 0.41 0.24 -0.55 7.97 7.82 5pepA1 TRP 39 HA 0.07 0.32 0.78 -0.75 4.62 5.03 5pepA1 TRP 39 HB2 0.02 0.04 -0.16 -0.04 3.23 3.09 5pepA1 TRP 39 HB3 0.02 -0.05 -0.21 -0.04 3.23 2.96 5pepA1 TRP 39 HD1 0.12 -0.05 -0.26 -0.04 7.22 6.99 5pepA1 TRP 39 HE1 0.49 -0.03 -0.18 -0.04 10.20 10.44 5pepA1 TRP 39 HE3 0.01 0.07 -0.60 -0.04 7.59 7.03 5pepA1 TRP 39 HZ2 0.18 -0.04 -0.17 -0.04 7.44 7.37 5pepA1 TRP 39 HZ3 0.00 0.12 -0.10 -0.04 7.13 7.11 5pepA1 TRP 39 HH2 0.05 0.06 -0.07 -0.04 7.19 7.19 5pepA1 VAL 40 H 0.27 0.51 0.19 -0.55 8.24 8.66 5pepA1 VAL 40 HA -0.10 0.17 0.74 -0.75 4.13 4.19 5pepA1 VAL 40 HB -0.67 0.13 0.01 -0.04 2.12 1.54 5pepA1 VAL 40 HG13 -0.45 -0.03 -0.29 -0.04 0.97 0.16 5pepA1 VAL 40 HG23 -0.45 0.04 -0.10 -0.04 0.95 0.40 5pepA1 PRO 41 HA 0.23 -0.13 0.48 -0.51 4.44 4.51 5pepA1 PRO 41 HB2 0.19 0.20 0.03 -0.04 2.28 2.67 5pepA1 PRO 41 HB3 0.19 -0.07 0.09 -0.04 2.02 2.19 5pepA1 PRO 41 HG2 0.24 0.31 0.16 -0.04 2.03 2.70 5pepA1 PRO 41 HG3 0.12 0.14 0.16 -0.04 2.03 2.41 5pepA1 PRO 41 HD2 0.05 -0.01 0.11 -0.04 3.68 3.79 5pepA1 PRO 41 HD3 0.07 0.40 0.06 -0.04 3.65 4.14 5pepA1 SER 42 H 0.12 0.15 0.25 -0.55 8.46 8.43 5pepA1 SER 42 HA 0.13 0.13 0.94 -0.75 4.49 4.93 5pepA1 SER 42 HB2 0.06 0.11 0.20 -0.04 3.95 4.27 5pepA1 SER 42 HB3 0.13 -0.13 0.02 -0.04 3.93 3.92 5pepA1 VAL 43 H -0.18 0.52 0.16 -0.55 8.24 8.19 5pepA1 VAL 43 HA -0.04 0.16 0.38 -0.75 4.13 3.88 5pepA1 VAL 43 HB -0.36 -0.01 0.14 -0.04 2.12 1.84 5pepA1 VAL 43 HG13 -0.09 -0.00 0.04 -0.04 0.97 0.88 5pepA1 VAL 43 HG23 -0.10 0.02 -0.22 -0.04 0.95 0.61 5pepA1 TYR 44 H -0.11 0.09 -0.41 -0.55 8.29 7.31 5pepA1 TYR 44 HA 0.01 0.22 0.86 -0.75 4.56 4.90 5pepA1 TYR 44 HB2 0.02 0.06 0.08 -0.04 3.06 3.18 5pepA1 TYR 44 HB3 0.01 -0.01 0.20 -0.04 2.98 3.14 5pepA1 TYR 44 HD2 0.02 0.06 -0.05 -0.04 7.15 7.14 5pepA1 TYR 44 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 5pepA1 CYS 45 H 0.07 0.34 -0.44 -0.55 8.50 7.92 5pepA1 CYS 45 HA 0.06 0.24 0.77 -0.75 4.58 4.89 5pepA1 CYS 45 HB2 0.07 0.10 -0.44 -0.04 2.97 2.66 5pepA1 CYS 45 HB3 0.07 0.28 0.10 -0.04 2.97 3.38 5pepA1 SER 46 H 0.04 0.24 0.15 -0.55 8.46 8.34 5pepA1 SER 46 HA 0.04 0.22 0.62 -0.75 4.49 4.62 5pepA1 SER 46 HB2 0.03 0.01 0.08 -0.04 3.95 4.03 5pepA1 SER 46 HB3 0.02 -0.04 0.06 -0.04 3.93 3.94 5pepA1 SER 47 H 0.04 0.02 -0.13 -0.55 8.46 7.85 5pepA1 SER 47 HA 0.03 0.10 0.40 -0.75 4.49 4.26 5pepA1 SER 47 HB2 0.05 0.02 0.02 -0.04 3.95 3.99 5pepA1 SER 47 HB3 0.05 0.15 0.01 -0.04 3.93 4.09 5pepA1 LEU 48 H 0.04 0.13 0.18 -0.55 8.37 8.18 5pepA1 LEU 48 HA 0.10 0.15 0.42 -0.75 4.35 4.27 5pepA1 LEU 48 HB2 -0.04 -0.00 0.11 -0.04 1.64 1.67 5pepA1 LEU 48 HB3 -0.03 0.07 0.11 -0.04 1.64 1.74 5pepA1 LEU 48 HG -0.00 -0.05 0.12 -0.04 1.64 1.66 5pepA1 LEU 48 HD13 -0.12 -0.00 0.04 -0.04 0.93 0.81 5pepA1 LEU 48 HD23 -0.01 0.02 0.03 -0.04 0.89 0.90 5pepA1 ALA 49 H 0.13 -0.02 -0.42 -0.55 8.40 7.54 5pepA1 ALA 49 HA 0.21 0.21 0.47 -0.75 4.34 4.48 5pepA1 ALA 49 HB3 0.10 0.02 -0.09 -0.04 1.41 1.41 5pepA1 CYS 50 H 0.11 0.16 -0.28 -0.55 8.50 7.94 5pepA1 CYS 50 HA 0.15 0.19 0.61 -0.75 4.58 4.78 5pepA1 CYS 50 HB2 0.08 0.21 -0.15 -0.04 2.97 3.07 5pepA1 CYS 50 HB3 0.10 0.07 -0.01 -0.04 2.97 3.09 5pepA1 SER 51 H 0.09 0.23 -0.22 -0.55 8.46 8.02 5pepA1 SER 51 HA 0.03 0.10 0.44 -0.75 4.49 4.30 5pepA1 SER 51 HB2 0.08 0.02 0.03 -0.04 3.95 4.04 5pepA1 SER 51 HB3 0.03 -0.03 0.00 -0.04 3.93 3.89 5pepA1 ASP 52 H 0.04 0.05 -0.52 -0.55 8.40 7.43 5pepA1 ASP 52 HA -0.25 -0.02 0.38 -0.75 4.63 3.99 5pepA1 ASP 52 HB2 -0.14 0.22 0.23 -0.04 2.71 2.98 5pepA1 ASP 52 HB3 -0.12 0.16 -0.01 -0.04 2.70 2.69 5pepA1 HIS 53 H 0.10 0.17 -0.57 -0.55 8.41 7.57 5pepA1 HIS 53 HA -0.08 0.14 0.89 -0.75 4.63 4.83 5pepA1 HIS 53 HB2 0.02 0.03 0.09 -0.04 3.26 3.36 5pepA1 HIS 53 HB3 0.00 -0.21 0.17 -0.04 3.20 3.13 5pepA1 HIS 53 HD2 -0.18 -0.21 -0.34 -0.04 6.97 6.20 5pepA1 HIS 53 HE1 -0.33 0.03 0.06 -0.04 7.75 7.47 5pepA1 ASN 54 H 0.14 0.02 0.14 -0.55 8.53 8.28 5pepA1 ASN 54 HA 0.03 0.05 0.43 -0.75 4.76 4.51 5pepA1 ASN 54 HB2 0.11 -0.09 0.16 -0.04 2.88 3.02 5pepA1 ASN 54 HB3 -0.17 0.04 -0.08 -0.04 2.79 2.54 5pepA1 ASN 54 HD21 -0.13 -0.03 0.00 -0.04 7.03 6.83 5pepA1 ASN 54 HD22 -0.11 -0.11 0.07 -0.04 7.74 7.55 5pepA1 GLN 55 H 0.10 0.14 0.08 -0.55 8.47 8.24 5pepA1 GLN 55 HA 0.25 0.20 0.52 -0.75 4.36 4.58 5pepA1 GLN 55 HB2 0.04 -0.05 -0.05 -0.04 2.15 2.05 5pepA1 GLN 55 HB3 0.05 -0.15 -0.64 -0.04 2.02 1.23 5pepA1 GLN 55 HG2 0.10 -0.04 -0.30 -0.04 2.40 2.12 5pepA1 GLN 55 HG3 0.10 0.20 -0.53 -0.04 2.39 2.13 5pepA1 GLN 55 HE21 0.03 -0.06 -0.07 -0.04 6.97 6.83 5pepA1 GLN 55 HE22 0.04 0.13 -0.02 -0.04 7.69 7.80 5pepA1 PHE 56 H 0.34 0.83 0.24 -0.55 8.34 9.20 5pepA1 PHE 56 HA 0.38 0.05 0.45 -0.75 4.62 4.74 5pepA1 PHE 56 HB2 -0.13 0.07 0.04 -0.04 3.15 3.09 5pepA1 PHE 56 HB3 0.04 -0.05 0.15 -0.04 3.06 3.16 5pepA1 PHE 56 HD2 0.17 -0.01 -0.11 -0.04 7.28 7.29 5pepA1 PHE 56 HE2 -0.20 0.17 -0.16 -0.04 7.38 7.15 5pepA1 PHE 56 HZ 0.13 -0.06 -0.19 -0.04 7.32 7.16 5pepA1 ASN 57 H -0.55 0.22 0.15 -0.55 8.53 7.81 5pepA1 ASN 57 HA -0.41 0.13 0.82 -0.75 4.76 4.54 5pepA1 ASN 57 HB2 -0.20 0.14 0.06 -0.04 2.88 2.85 5pepA1 ASN 57 HB3 -0.28 0.00 0.21 -0.04 2.79 2.68 5pepA1 ASN 57 HD21 -0.10 0.02 -0.05 -0.04 7.03 6.86 5pepA1 ASN 57 HD22 -0.12 0.05 -0.01 -0.04 7.74 7.62 5pepA1 PRO 58 HA -0.77 0.08 0.26 -0.51 4.44 3.50 5pepA1 PRO 58 HB2 -0.52 0.07 -0.07 -0.04 2.28 1.72 5pepA1 PRO 58 HB3 -2.51 0.04 0.02 -0.04 2.02 -0.47 5pepA1 PRO 58 HG2 -0.20 0.05 0.04 -0.04 2.03 1.88 5pepA1 PRO 58 HG3 -0.36 0.07 -0.00 -0.04 2.03 1.70 5pepA1 PRO 58 HD2 -0.51 0.10 0.23 -0.04 3.68 3.45 5pepA1 PRO 58 HD3 -0.45 0.32 -0.05 -0.04 3.65 3.43 5pepA1 ASP 59 H -0.25 0.08 -0.35 -0.55 8.40 7.33 5pepA1 ASP 59 HA -0.02 0.10 0.31 -0.75 4.63 4.27 5pepA1 ASP 59 HB2 -0.10 0.00 -0.05 -0.04 2.71 2.53 5pepA1 ASP 59 HB3 -0.03 0.03 0.06 -0.04 2.70 2.73 5pepA1 ASP 60 H -0.21 0.34 -0.54 -0.55 8.40 7.44 5pepA1 ASP 60 HA -0.04 0.18 0.81 -0.75 4.63 4.83 5pepA1 ASP 60 HB2 -0.16 0.10 0.06 -0.04 2.71 2.67 5pepA1 ASP 60 HB3 -0.07 -0.00 0.11 -0.04 2.70 2.70 5pepA1 SER 61 H -0.06 0.43 -0.08 -0.55 8.46 8.20 5pepA1 SER 61 HA 0.08 0.33 0.91 -0.75 4.49 5.06 5pepA1 SER 61 HB2 0.16 0.11 0.05 -0.04 3.95 4.22 5pepA1 SER 61 HB3 0.23 0.08 0.19 -0.04 3.93 4.39 5pepA1 SER 62 H 0.09 0.58 0.33 -0.55 8.46 8.91 5pepA1 SER 62 HA 0.09 0.17 0.51 -0.75 4.49 4.51 5pepA1 SER 62 HB2 0.06 -0.02 0.08 -0.04 3.95 4.03 5pepA1 SER 62 HB3 0.05 0.03 0.11 -0.04 3.93 4.07 5pepA1 THR 63 H 0.16 -0.05 -0.14 -0.55 8.28 7.71 5pepA1 THR 63 HA 0.10 0.26 0.73 -0.75 4.39 4.73 5pepA1 THR 63 HB 0.11 -0.03 0.15 -0.04 4.32 4.51 5pepA1 THR 63 HG23 0.07 0.01 -0.05 -0.04 1.22 1.21 5pepA1 PHE 64 H 0.31 0.25 -0.43 -0.55 8.34 7.92 5pepA1 PHE 64 HA 0.23 0.25 0.70 -0.75 4.62 5.05 5pepA1 PHE 64 HB2 0.27 -0.13 0.11 -0.04 3.15 3.36 5pepA1 PHE 64 HB3 0.16 0.16 0.07 -0.04 3.06 3.41 5pepA1 PHE 64 HD2 0.33 0.00 -0.15 -0.04 7.28 7.42 5pepA1 PHE 64 HE2 0.23 -0.01 -0.17 -0.04 7.38 7.39 5pepA1 PHE 64 HZ 0.15 0.00 -0.13 -0.04 7.32 7.30 5pepA1 GLU 65 H -0.91 0.46 0.25 -0.55 8.60 7.86 5pepA1 GLU 65 HA -0.16 0.02 0.55 -0.75 4.29 3.95 5pepA1 GLU 65 HB2 -0.07 0.08 -0.28 -0.04 2.09 1.78 5pepA1 GLU 65 HB3 -0.13 -0.05 0.07 -0.04 1.99 1.84 5pepA1 GLU 65 HG2 -0.09 0.02 0.03 -0.04 2.34 2.26 5pepA1 GLU 65 HG3 -0.05 -0.04 0.16 -0.04 2.34 2.38 5pepA1 ALA 66 H -0.12 0.13 0.15 -0.55 8.40 8.02 5pepA1 ALA 66 HA -0.11 0.10 0.61 -0.75 4.34 4.18 5pepA1 ALA 66 HB3 0.09 0.02 0.12 -0.04 1.41 1.60 5pepA1 THR 67 H 0.02 0.36 0.35 -0.55 8.28 8.46 5pepA1 THR 67 HA 0.01 0.11 0.65 -0.75 4.39 4.41 5pepA1 THR 67 HB 0.05 -0.09 0.17 -0.04 4.32 4.41 5pepA1 THR 67 HG23 0.12 0.05 -0.33 -0.04 1.22 1.03 5pepA1 SER 68 H 0.01 0.15 0.19 -0.55 8.46 8.26 5pepA1 SER 68 HA -0.01 0.17 0.68 -0.75 4.49 4.59 5pepA1 SER 68 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 5pepA1 SER 68 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.87 5pepA1 GLN 69 H -0.00 -0.03 -0.04 -0.55 8.47 7.85 5pepA1 GLN 69 HA -0.01 0.02 0.47 -0.75 4.36 4.08 5pepA1 GLN 69 HB2 -0.01 -0.05 0.07 -0.04 2.15 2.12 5pepA1 GLN 69 HB3 -0.02 0.14 -0.04 -0.04 2.02 2.07 5pepA1 GLN 69 HG2 -0.00 0.05 0.05 -0.04 2.40 2.46 5pepA1 GLN 69 HG3 0.01 -0.17 0.10 -0.04 2.39 2.29 5pepA1 GLN 69 HE21 0.08 0.06 -0.04 -0.04 6.97 7.03 5pepA1 GLN 69 HE22 0.06 -0.09 0.01 -0.04 7.69 7.63 5pepA1 GLU 70 H -0.02 0.10 0.26 -0.55 8.60 8.38 5pepA1 GLU 70 HA -0.04 0.24 1.02 -0.75 4.29 4.76 5pepA1 GLU 70 HB2 -0.03 -0.03 0.16 -0.04 2.09 2.16 5pepA1 GLU 70 HB3 -0.04 -0.03 0.01 -0.04 1.99 1.89 5pepA1 GLU 70 HG2 -0.04 -0.04 0.06 -0.04 2.34 2.28 5pepA1 GLU 70 HG3 -0.03 0.06 0.03 -0.04 2.34 2.35 5pepA1 LEU 71 H -0.06 0.90 0.42 -0.55 8.37 9.08 5pepA1 LEU 71 HA -0.05 0.16 0.73 -0.75 4.35 4.43 5pepA1 LEU 71 HB2 -0.05 0.09 -0.10 -0.04 1.64 1.54 5pepA1 LEU 71 HB3 -0.06 0.01 -0.38 -0.04 1.64 1.16 5pepA1 LEU 71 HG -0.12 -0.10 -0.50 -0.04 1.64 0.88 5pepA1 LEU 71 HD13 -0.04 0.01 -0.26 -0.04 0.93 0.60 5pepA1 LEU 71 HD23 -0.04 0.01 -0.30 -0.04 0.89 0.52 5pepA1 SER 72 H -0.07 0.25 0.09 -0.55 8.46 8.18 5pepA1 SER 72 HA -0.14 0.19 0.82 -0.75 4.49 4.61 5pepA1 SER 72 HB2 -0.08 0.03 -0.09 -0.04 3.95 3.78 5pepA1 SER 72 HB3 -0.07 -0.03 0.04 -0.04 3.93 3.83 5pepA1 ILE 73 H -0.19 0.48 0.22 -0.55 8.25 8.22 5pepA1 ILE 73 HA -0.18 0.17 0.93 -0.75 4.18 4.35 5pepA1 ILE 73 HB -0.23 -0.03 -0.10 -0.04 1.89 1.49 5pepA1 ILE 73 HG12 -0.05 0.01 -0.12 -0.04 1.49 1.29 5pepA1 ILE 73 HG13 -0.11 -0.15 -1.20 -0.04 1.21 -0.29 5pepA1 ILE 73 HG23 -0.55 0.00 -0.18 -0.04 0.93 0.16 5pepA1 ILE 73 HD13 0.08 0.00 -0.24 -0.04 0.88 0.68 5pepA1 THR 74 H -0.23 0.22 0.16 -0.55 8.28 7.89 5pepA1 THR 74 HA -0.15 0.18 1.24 -0.75 4.39 4.90 5pepA1 THR 74 HB -0.08 -0.01 0.09 -0.04 4.32 4.28 5pepA1 THR 74 HG23 -0.02 0.03 -0.10 -0.04 1.22 1.09 5pepA1 TYR 75 H 0.03 0.67 0.36 -0.55 8.29 8.79 5pepA1 TYR 75 HA 0.06 0.11 0.72 -0.75 4.56 4.70 5pepA1 TYR 75 HB2 0.08 0.13 0.19 -0.04 3.06 3.41 5pepA1 TYR 75 HB3 0.06 -0.11 0.11 -0.04 2.98 2.99 5pepA1 TYR 75 HD2 0.17 0.02 -0.25 -0.04 7.15 7.06 5pepA1 TYR 75 HE2 0.41 -0.01 -0.18 -0.04 6.85 7.03 5pepA1 GLY 76 H 0.15 0.14 0.12 -0.55 8.43 8.30 5pepA1 GLY 76 HA2 0.03 0.12 0.36 -0.51 4.01 4.01 5pepA1 GLY 76 HA3 0.02 0.01 0.31 -0.51 4.01 3.85 5pepA1 THR 77 H 0.04 -0.17 -0.57 -0.55 8.28 7.03 5pepA1 THR 77 HA -0.23 0.23 0.89 -0.75 4.39 4.53 5pepA1 THR 77 HB -1.50 0.01 -0.12 -0.04 4.32 2.66 5pepA1 THR 77 HG23 -0.46 0.02 -0.08 -0.04 1.22 0.65 5pepA1 GLY 78 H 0.10 -0.05 0.04 -0.55 8.43 7.98 5pepA1 GLY 78 HA2 0.17 0.20 0.89 -0.51 4.01 4.76 5pepA1 GLY 78 HA3 0.31 0.05 0.27 -0.51 4.01 4.13 5pepA1 SER 79 H 0.18 0.31 0.24 -0.55 8.46 8.65 5pepA1 SER 79 HA 0.04 0.21 0.90 -0.75 4.49 4.88 5pepA1 SER 79 HB2 -0.01 -0.00 0.03 -0.04 3.95 3.92 5pepA1 SER 79 HB3 0.02 0.03 0.05 -0.04 3.93 3.98 5pepA1 MET 80 H -0.12 0.40 0.35 -0.55 8.47 8.56 5pepA1 MET 80 HA -0.24 0.23 0.81 -0.75 4.52 4.57 5pepA1 MET 80 HB2 -0.64 0.10 -0.16 -0.04 2.15 1.41 5pepA1 MET 80 HB3 -0.48 -0.08 -0.09 -0.04 2.03 1.33 5pepA1 MET 80 HG2 -0.62 -0.10 0.18 -0.04 2.63 2.05 5pepA1 MET 80 HG3 -1.97 0.02 -0.08 -0.04 2.56 0.49 5pepA1 MET 80 HE3 -0.30 -0.00 -0.36 -0.04 2.10 1.40 5pepA1 THR 81 H -0.28 0.56 0.39 -0.55 8.28 8.41 5pepA1 THR 81 HA -0.16 0.23 0.95 -0.75 4.39 4.65 5pepA1 THR 81 HB -0.10 -0.07 0.03 -0.04 4.32 4.14 5pepA1 THR 81 HG23 -0.06 -0.03 -0.13 -0.04 1.22 0.95 5pepA1 GLY 82 H -0.11 0.75 0.39 -0.55 8.43 8.90 5pepA1 GLY 82 HA2 -0.05 0.07 0.59 -0.51 4.01 4.11 5pepA1 GLY 82 HA3 -0.08 0.08 0.34 -0.51 4.01 3.84 5pepA1 ILE 83 H 0.00 0.62 0.31 -0.55 8.25 8.63 5pepA1 ILE 83 HA -0.03 0.25 1.05 -0.75 4.18 4.69 5pepA1 ILE 83 HB 0.01 -0.07 0.05 -0.04 1.89 1.83 5pepA1 ILE 83 HG12 0.02 -0.01 0.04 -0.04 1.49 1.49 5pepA1 ILE 83 HG13 -0.01 0.07 0.17 -0.04 1.21 1.41 5pepA1 ILE 83 HG23 0.10 0.02 -0.13 -0.04 0.93 0.88 5pepA1 ILE 83 HD13 -0.03 -0.03 -0.12 -0.04 0.88 0.67 5pepA1 LEU 84 H -0.04 0.47 0.20 -0.55 8.37 8.45 5pepA1 LEU 84 HA -0.20 0.21 0.93 -0.75 4.35 4.54 5pepA1 LEU 84 HB2 -0.06 -0.08 0.01 -0.04 1.64 1.48 5pepA1 LEU 84 HB3 -0.15 0.03 -0.08 -0.04 1.64 1.40 5pepA1 LEU 84 HG -0.07 -0.08 -0.40 -0.04 1.64 1.05 5pepA1 LEU 84 HD13 -0.05 -0.00 -0.17 -0.04 0.93 0.67 5pepA1 LEU 84 HD23 -0.10 0.01 -0.33 -0.04 0.89 0.42 5pepA1 GLY 85 H -0.42 0.64 0.35 -0.55 8.43 8.46 5pepA1 GLY 85 HA2 -0.12 0.08 0.67 -0.51 4.01 4.14 5pepA1 GLY 85 HA3 -0.18 -0.02 0.27 -0.51 4.01 3.57 5pepA1 TYR 86 H -0.03 0.88 0.40 -0.55 8.29 8.99 5pepA1 TYR 86 HA 0.12 0.30 0.94 -0.75 4.56 5.16 5pepA1 TYR 86 HB2 -0.09 0.02 0.10 -0.04 3.06 3.05 5pepA1 TYR 86 HB3 0.01 -0.05 -0.07 -0.04 2.98 2.83 5pepA1 TYR 86 HD2 -0.05 0.06 -0.21 -0.04 7.15 6.91 5pepA1 TYR 86 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.72 5pepA1 ASP 87 H 0.24 0.58 0.27 -0.55 8.40 8.94 5pepA1 ASP 87 HA 0.20 0.24 0.33 -0.75 4.63 4.65 5pepA1 ASP 87 HB2 0.57 0.07 -0.39 -0.04 2.71 2.92 5pepA1 ASP 87 HB3 0.02 0.02 -0.20 -0.04 2.70 2.50 5pepA1 THR 88 H 0.11 0.10 0.09 -0.55 8.28 8.03 5pepA1 THR 88 HA 0.05 0.20 0.79 -0.75 4.39 4.68 5pepA1 THR 88 HB 0.06 -0.02 0.04 -0.04 4.32 4.36 5pepA1 THR 88 HG23 0.04 0.01 -0.33 -0.04 1.22 0.91 5pepA1 VAL 89 H 0.00 0.72 0.24 -0.55 8.24 8.65 5pepA1 VAL 89 HA -0.07 0.32 1.04 -0.75 4.13 4.67 5pepA1 VAL 89 HB -0.04 0.07 0.18 -0.04 2.12 2.29 5pepA1 VAL 89 HG13 -0.05 -0.03 -0.24 -0.04 0.97 0.61 5pepA1 VAL 89 HG23 -0.23 0.00 -0.16 -0.04 0.95 0.52 5pepA1 GLN 90 H 0.01 0.64 0.32 -0.55 8.47 8.90 5pepA1 GLN 90 HA 0.04 0.26 0.95 -0.75 4.36 4.86 5pepA1 GLN 90 HB2 0.04 -0.03 0.18 -0.04 2.15 2.29 5pepA1 GLN 90 HB3 0.04 -0.02 -0.05 -0.04 2.02 1.95 5pepA1 GLN 90 HG2 0.04 0.03 -0.14 -0.04 2.40 2.28 5pepA1 GLN 90 HG3 0.04 0.01 -0.20 -0.04 2.39 2.20 5pepA1 GLN 90 HE21 0.03 -0.01 -0.06 -0.04 6.97 6.90 5pepA1 GLN 90 HE22 0.04 0.03 -0.08 -0.04 7.69 7.64 5pepA1 VAL 91 H 0.06 0.88 0.34 -0.55 8.24 8.97 5pepA1 VAL 91 HA 0.09 0.19 0.98 -0.75 4.13 4.64 5pepA1 VAL 91 HB 0.11 0.01 -0.07 -0.04 2.12 2.13 5pepA1 VAL 91 HG13 0.24 0.00 -0.07 -0.04 0.97 1.11 5pepA1 VAL 91 HG23 0.06 0.03 -0.25 -0.04 0.95 0.75 5pepA1 GLY 92 H 0.05 0.26 0.15 -0.55 8.43 8.34 5pepA1 GLY 92 HA2 0.01 0.29 0.06 -0.51 4.01 3.86 5pepA1 GLY 92 HA3 0.03 -0.03 0.09 -0.51 4.01 3.60 5pepA1 GLY 93 H 0.04 0.01 -0.50 -0.55 8.43 7.44 5pepA1 GLY 93 HA2 0.04 -0.04 0.21 -0.51 4.01 3.71 5pepA1 GLY 93 HA3 0.04 0.15 0.55 -0.51 4.01 4.24 5pepA1 ILE 94 H 0.06 0.72 -0.22 -0.55 8.25 8.27 5pepA1 ILE 94 HA 0.05 0.17 0.91 -0.75 4.18 4.56 5pepA1 ILE 94 HB 0.08 0.01 0.09 -0.04 1.89 2.03 5pepA1 ILE 94 HG12 0.07 0.10 -0.15 -0.04 1.49 1.47 5pepA1 ILE 94 HG13 0.08 0.01 -0.23 -0.04 1.21 1.03 5pepA1 ILE 94 HG23 0.07 0.00 -0.15 -0.04 0.93 0.81 5pepA1 ILE 94 HD13 0.12 0.00 -0.08 -0.04 0.88 0.88 5pepA1 SER 95 H 0.04 0.23 0.10 -0.55 8.46 8.29 5pepA1 SER 95 HA 0.04 0.05 0.55 -0.75 4.49 4.37 5pepA1 SER 95 HB2 0.03 0.04 0.21 -0.04 3.95 4.20 5pepA1 SER 95 HB3 0.04 -0.03 -0.00 -0.04 3.93 3.89 5pepA1 ASP 96 H 0.04 0.94 0.33 -0.55 8.40 9.16 5pepA1 ASP 96 HA 0.04 0.12 0.54 -0.75 4.63 4.58 5pepA1 ASP 96 HB2 0.05 -0.03 0.06 -0.04 2.71 2.75 5pepA1 ASP 96 HB3 0.02 -0.06 0.31 -0.04 2.70 2.93 5pepA1 THR 97 H 0.04 0.34 0.08 -0.55 8.28 8.19 5pepA1 THR 97 HA 0.05 -0.10 0.38 -0.75 4.39 3.98 5pepA1 THR 97 HB 0.04 0.01 -0.05 -0.04 4.32 4.27 5pepA1 THR 97 HG23 0.04 0.01 -0.02 -0.04 1.22 1.21 5pepA1 ASN 98 H 0.09 0.05 0.02 -0.55 8.53 8.14 5pepA1 ASN 98 HA 0.19 -0.02 0.23 -0.75 4.76 4.42 5pepA1 ASN 98 HB2 0.09 0.13 -0.05 -0.04 2.88 3.01 5pepA1 ASN 98 HB3 0.15 -0.02 0.15 -0.04 2.79 3.03 5pepA1 ASN 98 HD21 0.02 0.00 -0.06 -0.04 7.03 6.94 5pepA1 ASN 98 HD22 0.03 0.06 -0.18 -0.04 7.74 7.62 5pepA1 GLN 99 H 0.10 0.40 0.04 -0.55 8.47 8.46 5pepA1 GLN 99 HA 0.06 0.12 0.68 -0.75 4.36 4.47 5pepA1 GLN 99 HB2 0.03 0.04 -0.01 -0.04 2.15 2.16 5pepA1 GLN 99 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 5pepA1 GLN 99 HG2 -0.02 -0.13 -0.12 -0.04 2.40 2.10 5pepA1 GLN 99 HG3 0.03 0.08 -0.57 -0.04 2.39 1.89 5pepA1 GLN 99 HE21 0.01 0.20 -0.20 -0.04 6.97 6.94 5pepA1 GLN 99 HE22 -0.00 0.39 0.06 -0.04 7.69 8.10 5pepA1 ILE 100 H -0.10 0.16 0.17 -0.55 8.25 7.93 5pepA1 ILE 100 HA -0.66 0.16 0.65 -0.75 4.18 3.57 5pepA1 ILE 100 HB -0.78 0.01 0.08 -0.04 1.89 1.16 5pepA1 ILE 100 HG12 -0.24 -0.06 -0.17 -0.04 1.49 0.98 5pepA1 ILE 100 HG13 -0.55 0.08 -0.06 -0.04 1.21 0.64 5pepA1 ILE 100 HG23 -0.10 -0.03 0.11 -0.04 0.93 0.87 5pepA1 ILE 100 HD13 -0.35 -0.01 -0.08 -0.04 0.88 0.39 5pepA1 PHE 101 H -0.17 0.70 0.39 -0.55 8.34 8.71 5pepA1 PHE 101 HA -0.07 0.14 0.81 -0.75 4.62 4.74 5pepA1 PHE 101 HB2 -0.09 0.02 0.00 -0.04 3.15 3.04 5pepA1 PHE 101 HB3 -0.11 -0.02 -0.25 -0.04 3.06 2.63 5pepA1 PHE 101 HD2 -0.13 0.13 -0.06 -0.04 7.28 7.18 5pepA1 PHE 101 HE2 -0.16 -0.04 -0.34 -0.04 7.38 6.80 5pepA1 PHE 101 HZ -0.48 -0.07 -0.24 -0.04 7.32 6.49 5pepA1 GLY 102 H 0.14 0.59 0.39 -0.55 8.43 9.00 5pepA1 GLY 102 HA2 -0.19 0.26 0.78 -0.51 4.01 4.35 5pepA1 GLY 102 HA3 0.02 -0.08 0.22 -0.51 4.01 3.65 5pepA1 LEU 103 H -0.08 0.76 0.26 -0.55 8.37 8.75 5pepA1 LEU 103 HA 0.12 0.21 0.71 -0.75 4.35 4.64 5pepA1 LEU 103 HB2 0.07 0.02 0.17 -0.04 1.64 1.86 5pepA1 LEU 103 HB3 0.15 -0.01 0.04 -0.04 1.64 1.79 5pepA1 LEU 103 HG 0.23 0.05 -0.05 -0.04 1.64 1.83 5pepA1 LEU 103 HD13 -0.57 -0.01 -0.38 -0.04 0.93 -0.07 5pepA1 LEU 103 HD23 0.27 -0.01 -0.08 -0.04 0.89 1.03 5pepA1 SER 104 H 0.13 0.41 0.08 -0.55 8.46 8.53 5pepA1 SER 104 HA -0.11 0.04 0.41 -0.75 4.49 4.08 5pepA1 SER 104 HB2 0.12 0.00 0.10 -0.04 3.95 4.13 5pepA1 SER 104 HB3 -0.01 -0.03 -0.16 -0.04 3.93 3.69 5pepA1 GLU 105 H -0.06 0.52 0.58 -0.55 8.60 9.09 5pepA1 GLU 105 HA 0.06 0.22 0.61 -0.75 4.29 4.42 5pepA1 GLU 105 HB2 -0.02 0.01 0.05 -0.04 2.09 2.09 5pepA1 GLU 105 HB3 0.01 0.00 0.09 -0.04 1.99 2.05 5pepA1 GLU 105 HG2 0.12 0.13 -0.02 -0.04 2.34 2.53 5pepA1 GLU 105 HG3 0.05 -0.02 -0.19 -0.04 2.34 2.14 5pepA1 THR 106 H -0.08 0.46 0.47 -0.55 8.28 8.58 5pepA1 THR 106 HA -0.01 0.01 0.69 -0.75 4.39 4.33 5pepA1 THR 106 HB -0.02 -0.03 0.10 -0.04 4.32 4.32 5pepA1 THR 106 HG23 -0.02 0.02 -0.16 -0.04 1.22 1.03 5pepA1 GLU 107 H -0.00 0.07 0.00 -0.55 8.60 8.13 5pepA1 GLU 107 HA -0.05 0.28 0.73 -0.75 4.29 4.48 5pepA1 GLU 107 HB2 0.05 -0.15 0.03 -0.04 2.09 1.98 5pepA1 GLU 107 HB3 0.09 0.08 0.11 -0.04 1.99 2.22 5pepA1 GLU 107 HG2 -0.16 0.09 0.09 -0.04 2.34 2.32 5pepA1 GLU 107 HG3 -0.10 -0.11 -0.29 -0.04 2.34 1.80 5pepA1 PRO 108 HA 0.03 -0.01 0.41 -0.51 4.44 4.36 5pepA1 PRO 108 HB2 0.02 0.05 -0.08 -0.04 2.28 2.24 5pepA1 PRO 108 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 5pepA1 PRO 108 HG2 -0.01 0.04 -0.08 -0.04 2.03 1.94 5pepA1 PRO 108 HG3 -0.02 0.05 -0.06 -0.04 2.03 1.96 5pepA1 PRO 108 HD2 -0.02 0.34 -0.12 -0.04 3.68 3.84 5pepA1 PRO 108 HD3 -0.04 -0.04 -0.59 -0.04 3.65 2.94 5pepA1 GLY 109 H 0.04 0.08 0.19 -0.55 8.43 8.19 5pepA1 GLY 109 HA2 0.06 0.03 0.38 -0.51 4.01 3.98 5pepA1 GLY 109 HA3 0.11 0.20 0.78 -0.51 4.01 4.58 5pepA1 SER 110 H 0.13 0.15 0.20 -0.55 8.46 8.40 5pepA1 SER 110 HA 0.07 0.16 0.48 -0.75 4.49 4.44 5pepA1 SER 110 HB2 0.12 -0.01 0.16 -0.04 3.95 4.19 5pepA1 SER 110 HB3 0.22 0.05 0.06 -0.04 3.93 4.22 5pepA1 PHE 111 H 0.33 0.10 0.08 -0.55 8.34 8.30 5pepA1 PHE 111 HA 0.24 0.12 0.33 -0.75 4.62 4.56 5pepA1 PHE 111 HB2 0.13 0.04 0.09 -0.04 3.15 3.37 5pepA1 PHE 111 HB3 0.13 0.05 0.06 -0.04 3.06 3.25 5pepA1 PHE 111 HD2 0.13 0.01 -0.23 -0.04 7.28 7.14 5pepA1 PHE 111 HE2 0.23 0.01 -0.11 -0.04 7.38 7.47 5pepA1 PHE 111 HZ 0.27 0.02 -0.08 -0.04 7.32 7.49 5pepA1 LEU 112 H 0.30 0.11 -0.24 -0.55 8.37 8.00 5pepA1 LEU 112 HA -0.08 0.08 0.37 -0.75 4.35 3.96 5pepA1 LEU 112 HB2 0.17 0.04 -0.11 -0.04 1.64 1.71 5pepA1 LEU 112 HB3 0.07 0.09 -0.02 -0.04 1.64 1.73 5pepA1 LEU 112 HG 0.40 -0.13 -0.03 -0.04 1.64 1.84 5pepA1 LEU 112 HD13 0.35 0.01 -0.02 -0.04 0.93 1.24 5pepA1 LEU 112 HD23 0.29 0.02 -0.07 -0.04 0.89 1.08 5pepA1 TYR 113 H 0.11 0.12 -0.75 -0.55 8.29 7.21 5pepA1 TYR 113 HA -0.05 0.14 0.60 -0.75 4.56 4.50 5pepA1 TYR 113 HB2 -0.12 -0.06 0.04 -0.04 3.06 2.88 5pepA1 TYR 113 HB3 -0.42 0.17 0.15 -0.04 2.98 2.84 5pepA1 TYR 113 HD2 -0.59 -0.05 -0.32 -0.04 7.15 6.15 5pepA1 TYR 113 HE2 -0.16 0.02 0.01 -0.04 6.85 6.68 5pepA1 TYR 114 H -0.01 0.20 -0.03 -0.55 8.29 7.90 5pepA1 TYR 114 HA -0.11 0.09 0.40 -0.75 4.56 4.20 5pepA1 TYR 114 HB2 -0.14 0.02 0.06 -0.04 3.06 2.96 5pepA1 TYR 114 HB3 -0.06 -0.03 0.09 -0.04 2.98 2.94 5pepA1 TYR 114 HD2 0.04 0.04 -0.00 -0.04 7.15 7.19 5pepA1 TYR 114 HE2 0.09 -0.05 -0.02 -0.04 6.85 6.83 5pepA1 ALA 115 H -0.30 0.15 -0.53 -0.55 8.40 7.18 5pepA1 ALA 115 HA -0.34 0.04 0.47 -0.75 4.34 3.75 5pepA1 ALA 115 HB3 -1.28 0.01 0.02 -0.04 1.41 0.12 5pepA1 PRO 116 HA -0.30 0.16 0.49 -0.51 4.44 4.28 5pepA1 PRO 116 HB2 -0.66 -0.04 -0.03 -0.04 2.28 1.52 5pepA1 PRO 116 HB3 -0.53 0.03 0.09 -0.04 2.02 1.57 5pepA1 PRO 116 HG2 -0.11 -0.04 -0.00 -0.04 2.03 1.84 5pepA1 PRO 116 HG3 -1.05 0.02 0.04 -0.04 2.03 1.00 5pepA1 PRO 116 HD2 -0.09 0.01 0.19 -0.04 3.68 3.74 5pepA1 PRO 116 HD3 -0.17 0.27 0.21 -0.04 3.65 3.92 5pepA1 PHE 117 H -0.67 0.03 -0.43 -0.55 8.34 6.70 5pepA1 PHE 117 HA -0.46 0.12 0.86 -0.75 4.62 4.39 5pepA1 PHE 117 HB2 -0.24 0.04 -0.11 -0.04 3.15 2.81 5pepA1 PHE 117 HB3 -0.39 -0.06 -0.20 -0.04 3.06 2.38 5pepA1 PHE 117 HD2 -0.19 0.04 -0.23 -0.04 7.28 6.87 5pepA1 PHE 117 HE2 -0.02 -0.02 -0.11 -0.04 7.38 7.19 5pepA1 PHE 117 HZ 0.26 -0.05 -0.10 -0.04 7.32 7.39 5pepA1 ASP 118 H -0.01 0.35 0.30 -0.55 8.40 8.49 5pepA1 ASP 118 HA -0.18 0.16 0.65 -0.75 4.63 4.51 5pepA1 ASP 118 HB2 0.13 0.07 0.24 -0.04 2.71 3.11 5pepA1 ASP 118 HB3 0.20 0.02 0.08 -0.04 2.70 2.95 5pepA1 GLY 119 H -0.08 0.34 0.29 -0.55 8.43 8.44 5pepA1 GLY 119 HA2 -0.86 0.15 0.72 -0.51 4.01 3.51 5pepA1 GLY 119 HA3 -0.50 0.15 0.52 -0.51 4.01 3.67 5pepA1 ILE 120 H -1.00 0.50 0.30 -0.55 8.25 7.49 5pepA1 ILE 120 HA -0.43 0.04 1.08 -0.75 4.18 4.12 5pepA1 ILE 120 HB -0.70 -0.03 0.02 -0.04 1.89 1.14 5pepA1 ILE 120 HG12 -0.48 0.02 -0.12 -0.04 1.49 0.88 5pepA1 ILE 120 HG13 -0.59 -0.02 -0.71 -0.04 1.21 -0.16 5pepA1 ILE 120 HG23 -0.26 0.00 -0.18 -0.04 0.93 0.45 5pepA1 ILE 120 HD13 -0.45 -0.01 -0.15 -0.04 0.88 0.23 5pepA1 LEU 121 H -0.40 0.77 0.24 -0.55 8.37 8.44 5pepA1 LEU 121 HA -0.28 0.16 1.02 -0.75 4.35 4.49 5pepA1 LEU 121 HB2 -0.57 -0.02 -0.14 -0.04 1.64 0.86 5pepA1 LEU 121 HB3 -1.12 -0.03 0.08 -0.04 1.64 0.53 5pepA1 LEU 121 HG -0.30 0.02 -0.03 -0.04 1.64 1.30 5pepA1 LEU 121 HD13 -0.34 -0.00 -0.13 -0.04 0.93 0.42 5pepA1 LEU 121 HD23 -0.43 0.01 -0.28 -0.04 0.89 0.15 5pepA1 GLY 122 H -0.12 0.58 -0.14 -0.55 8.43 8.21 5pepA1 GLY 122 HA2 -0.07 0.11 0.50 -0.51 4.01 4.04 5pepA1 GLY 122 HA3 -0.01 -0.21 -0.43 -0.51 4.01 2.85 5pepA1 LEU 123 H -0.01 0.57 0.36 -0.55 8.37 8.75 5pepA1 LEU 123 HA -0.11 0.09 0.82 -0.75 4.35 4.40 5pepA1 LEU 123 HB2 -0.20 -0.08 -0.16 -0.04 1.64 1.16 5pepA1 LEU 123 HB3 -0.55 -0.01 0.14 -0.04 1.64 1.17 5pepA1 LEU 123 HG -0.27 0.07 -0.59 -0.04 1.64 0.82 5pepA1 LEU 123 HD13 -0.15 -0.02 -0.24 -0.04 0.93 0.49 5pepA1 LEU 123 HD23 -0.78 -0.02 -0.06 -0.04 0.89 -0.00 5pepA1 ALA 124 H 0.11 0.33 0.07 -0.55 8.40 8.37 5pepA1 ALA 124 HA 0.33 0.17 0.76 -0.75 4.34 4.84 5pepA1 ALA 124 HB3 0.15 0.04 -0.08 -0.04 1.41 1.47 5pepA1 TYR 125 H 0.12 0.37 0.15 -0.55 8.29 8.38 5pepA1 TYR 125 HA -0.04 0.16 0.44 -0.75 4.56 4.36 5pepA1 TYR 125 HB2 -0.20 0.16 0.18 -0.04 3.06 3.16 5pepA1 TYR 125 HB3 -0.12 -0.07 -0.00 -0.04 2.98 2.75 5pepA1 TYR 125 HD2 -0.42 0.03 -0.05 -0.04 7.15 6.67 5pepA1 TYR 125 HE2 -1.04 0.04 -0.02 -0.04 6.85 5.78 5pepA1 PRO 126 HA 0.03 0.10 0.33 -0.51 4.44 4.39 5pepA1 PRO 126 HB2 0.03 0.05 -0.06 -0.04 2.28 2.27 5pepA1 PRO 126 HB3 0.03 0.07 0.09 -0.04 2.02 2.18 5pepA1 PRO 126 HG2 0.06 0.05 0.03 -0.04 2.03 2.13 5pepA1 PRO 126 HG3 0.04 0.06 0.07 -0.04 2.03 2.15 5pepA1 PRO 126 HD2 0.09 0.08 0.19 -0.04 3.68 4.00 5pepA1 PRO 126 HD3 -0.00 0.19 0.19 -0.04 3.65 3.99 5pepA1 SER 127 H 0.06 -0.02 -0.91 -0.55 8.46 7.05 5pepA1 SER 127 HA -0.01 0.10 0.38 -0.75 4.49 4.20 5pepA1 SER 127 HB2 -0.08 -0.06 0.01 -0.04 3.95 3.77 5pepA1 SER 127 HB3 -0.07 0.03 0.04 -0.04 3.93 3.89 5pepA1 ILE 128 H -0.06 0.38 -0.19 -0.55 8.25 7.83 5pepA1 ILE 128 HA -0.09 0.19 0.67 -0.75 4.18 4.20 5pepA1 ILE 128 HB -0.20 -0.04 0.10 -0.04 1.89 1.71 5pepA1 ILE 128 HG12 -0.18 0.01 -0.08 -0.04 1.49 1.20 5pepA1 ILE 128 HG13 -0.09 0.12 -0.21 -0.04 1.21 0.99 5pepA1 ILE 128 HG23 -0.35 -0.02 -0.11 -0.04 0.93 0.41 5pepA1 ILE 128 HD13 -0.36 -0.04 -0.26 -0.04 0.88 0.18 5pepA1 SER 129 H -0.02 0.40 -0.62 -0.55 8.46 7.67 5pepA1 SER 129 HA 0.00 -0.09 0.46 -0.75 4.49 4.11 5pepA1 SER 129 HB2 0.01 -0.03 -0.01 -0.04 3.95 3.87 5pepA1 SER 129 HB3 0.00 -0.05 -0.06 -0.04 3.93 3.78 5pepA1 ALA 130 H 0.00 0.07 0.13 -0.55 8.40 8.05 5pepA1 ALA 130 HA -0.03 0.07 0.50 -0.75 4.34 4.13 5pepA1 ALA 130 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 5pepA1 SER 131 H -0.02 0.19 0.22 -0.55 8.46 8.30 5pepA1 SER 131 HA -0.02 0.04 0.32 -0.75 4.49 4.08 5pepA1 SER 131 HB2 -0.03 0.23 -0.06 -0.04 3.95 4.06 5pepA1 SER 131 HB3 -0.02 0.00 0.16 -0.04 3.93 4.03 5pepA1 GLY 132 H -0.01 0.29 -0.26 -0.55 8.43 7.90 5pepA1 GLY 132 HA2 -0.00 0.15 0.19 -0.51 4.01 3.83 5pepA1 GLY 132 HA3 -0.00 0.00 0.30 -0.51 4.01 3.80 5pepA1 ALA 133 H -0.00 0.10 -0.69 -0.55 8.40 7.25 5pepA1 ALA 133 HA -0.01 0.05 0.39 -0.75 4.34 4.01 5pepA1 ALA 133 HB3 -0.02 0.00 -0.13 -0.04 1.41 1.23 5pepA1 THR 134 H -0.00 0.10 0.14 -0.55 8.28 7.98 5pepA1 THR 134 HA 0.03 0.06 0.36 -0.75 4.39 4.09 5pepA1 THR 134 HB 0.02 -0.05 0.21 -0.04 4.32 4.45 5pepA1 THR 134 HG23 0.04 0.05 -0.06 -0.04 1.22 1.21 5pepA1 PRO 135 HA 0.02 0.16 0.55 -0.51 4.44 4.65 5pepA1 PRO 135 HB2 0.06 -0.21 -0.02 -0.04 2.28 2.06 5pepA1 PRO 135 HB3 0.03 0.21 0.14 -0.04 2.02 2.36 5pepA1 PRO 135 HG2 0.04 -0.04 0.05 -0.04 2.03 2.04 5pepA1 PRO 135 HG3 0.03 0.03 -0.03 -0.04 2.03 2.03 5pepA1 PRO 135 HD2 0.04 0.02 0.22 -0.04 3.68 3.91 5pepA1 PRO 135 HD3 0.02 0.40 0.27 -0.04 3.65 4.31 5pepA1 VAL 136 H 0.00 0.23 0.14 -0.55 8.24 8.07 5pepA1 VAL 136 HA 0.04 0.17 0.35 -0.75 4.13 3.93 5pepA1 VAL 136 HB -0.02 0.02 0.13 -0.04 2.12 2.21 5pepA1 VAL 136 HG13 0.10 0.00 -0.30 -0.04 0.97 0.74 5pepA1 VAL 136 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.88 5pepA1 PHE 137 H 0.14 0.22 -0.03 -0.55 8.34 8.12 5pepA1 PHE 137 HA 0.03 0.07 0.27 -0.75 4.62 4.24 5pepA1 PHE 137 HB2 -0.17 0.03 0.06 -0.04 3.15 3.04 5pepA1 PHE 137 HB3 -0.01 0.07 -0.08 -0.04 3.06 3.00 5pepA1 PHE 137 HD2 0.12 0.01 -0.08 -0.04 7.28 7.29 5pepA1 PHE 137 HE2 0.17 -0.03 -0.18 -0.04 7.38 7.30 5pepA1 PHE 137 HZ 0.18 0.31 0.12 -0.04 7.32 7.89 5pepA1 ASP 138 H 0.10 0.11 -0.62 -0.55 8.40 7.44 5pepA1 ASP 138 HA 0.04 0.07 0.47 -0.75 4.63 4.45 5pepA1 ASP 138 HB2 0.06 0.17 0.01 -0.04 2.71 2.90 5pepA1 ASP 138 HB3 0.06 0.02 -0.04 -0.04 2.70 2.70 5pepA1 ASN 139 H 0.05 0.40 -0.16 -0.55 8.53 8.27 5pepA1 ASN 139 HA 0.04 0.05 0.44 -0.75 4.76 4.54 5pepA1 ASN 139 HB2 0.04 0.12 0.08 -0.04 2.88 3.08 5pepA1 ASN 139 HB3 0.05 0.01 0.00 -0.04 2.79 2.81 5pepA1 ASN 139 HD21 0.08 0.16 -0.14 -0.04 7.03 7.09 5pepA1 ASN 139 HD22 0.05 -0.07 -0.23 -0.04 7.74 7.45 5pepA1 LEU 140 H 0.03 0.40 -0.29 -0.55 8.37 7.96 5pepA1 LEU 140 HA 0.03 0.10 0.43 -0.75 4.35 4.16 5pepA1 LEU 140 HB2 0.00 0.05 0.08 -0.04 1.64 1.73 5pepA1 LEU 140 HB3 0.08 -0.04 -0.15 -0.04 1.64 1.49 5pepA1 LEU 140 HG 0.10 0.10 -0.10 -0.04 1.64 1.71 5pepA1 LEU 140 HD13 0.25 -0.02 -0.15 -0.04 0.93 0.96 5pepA1 LEU 140 HD23 0.08 0.01 -0.13 -0.04 0.89 0.81 5pepA1 TRP 141 H -0.03 0.51 -0.11 -0.55 7.97 7.79 5pepA1 TRP 141 HA -0.17 0.04 0.37 -0.75 4.62 4.11 5pepA1 TRP 141 HB2 -0.48 0.01 0.12 -0.04 3.23 2.85 5pepA1 TRP 141 HB3 -0.21 0.06 0.18 -0.04 3.23 3.22 5pepA1 TRP 141 HD1 -0.06 0.01 -0.07 -0.04 7.22 7.07 5pepA1 TRP 141 HE1 -0.01 -0.00 -0.03 -0.04 10.20 10.11 5pepA1 TRP 141 HE3 -0.11 0.03 -0.20 -0.04 7.59 7.27 5pepA1 TRP 141 HZ2 0.00 -0.00 -0.00 -0.04 7.44 7.40 5pepA1 TRP 141 HZ3 0.02 0.07 -0.63 -0.04 7.13 6.54 5pepA1 TRP 141 HH2 0.02 0.03 0.00 -0.04 7.19 7.20 5pepA1 ASP 142 H 0.05 0.52 -0.20 -0.55 8.40 8.23 5pepA1 ASP 142 HA -0.18 -0.01 0.35 -0.75 4.63 4.04 5pepA1 ASP 142 HB2 0.00 0.06 0.12 -0.04 2.71 2.86 5pepA1 ASP 142 HB3 -0.02 -0.04 -0.03 -0.04 2.70 2.56 5pepA1 GLN 143 H -0.05 0.35 -0.40 -0.55 8.47 7.83 5pepA1 GLN 143 HA -0.07 0.08 0.66 -0.75 4.36 4.28 5pepA1 GLN 143 HB2 -0.01 0.10 0.14 -0.04 2.15 2.34 5pepA1 GLN 143 HB3 -0.02 -0.07 0.13 -0.04 2.02 2.02 5pepA1 GLN 143 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.30 5pepA1 GLN 143 HG3 -0.00 -0.01 -0.02 -0.04 2.39 2.31 5pepA1 GLN 143 HE21 0.04 0.04 -0.02 -0.04 6.97 6.99 5pepA1 GLN 143 HE22 0.02 0.12 -0.03 -0.04 7.69 7.76 5pepA1 GLY 144 H -0.24 0.35 -0.69 -0.55 8.43 7.31 5pepA1 GLY 144 HA2 -0.31 0.09 0.32 -0.51 4.01 3.60 5pepA1 GLY 144 HA3 -0.18 -0.03 0.33 -0.51 4.01 3.62 5pepA1 LEU 145 H -0.03 0.64 -0.08 -0.55 8.37 8.35 5pepA1 LEU 145 HA 0.01 0.18 0.70 -0.75 4.35 4.50 5pepA1 LEU 145 HB2 0.04 -0.06 0.02 -0.04 1.64 1.60 5pepA1 LEU 145 HB3 0.05 -0.08 0.04 -0.04 1.64 1.61 5pepA1 LEU 145 HG -0.00 0.16 -0.29 -0.04 1.64 1.47 5pepA1 LEU 145 HD13 0.03 -0.01 0.02 -0.04 0.93 0.92 5pepA1 LEU 145 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 5pepA1 VAL 146 H 0.06 0.17 -0.20 -0.55 8.24 7.72 5pepA1 VAL 146 HA 0.15 0.23 0.81 -0.75 4.13 4.57 5pepA1 VAL 146 HB 0.31 -0.00 0.02 -0.04 2.12 2.41 5pepA1 VAL 146 HG13 0.26 -0.01 -0.26 -0.04 0.97 0.92 5pepA1 VAL 146 HG23 0.25 -0.03 -0.19 -0.04 0.95 0.94 5pepA1 SER 147 H 0.17 0.26 0.15 -0.55 8.46 8.49 5pepA1 SER 147 HA 0.13 0.08 0.42 -0.75 4.49 4.36 5pepA1 SER 147 HB2 0.11 0.08 0.15 -0.04 3.95 4.26 5pepA1 SER 147 HB3 0.15 0.06 0.13 -0.04 3.93 4.22 5pepA1 GLN 148 H 0.28 0.15 0.04 -0.55 8.47 8.40 5pepA1 GLN 148 HA 0.30 0.22 0.92 -0.75 4.36 5.06 5pepA1 GLN 148 HB2 0.18 0.04 -0.11 -0.04 2.15 2.21 5pepA1 GLN 148 HB3 0.10 -0.10 -0.11 -0.04 2.02 1.88 5pepA1 GLN 148 HG2 0.12 0.03 -0.04 -0.04 2.40 2.47 5pepA1 GLN 148 HG3 0.15 0.04 -0.33 -0.04 2.39 2.21 5pepA1 GLN 148 HE21 0.11 -0.05 -0.09 -0.04 6.97 6.90 5pepA1 GLN 148 HE22 0.12 0.13 -0.10 -0.04 7.69 7.80 5pepA1 ASP 149 H -0.33 0.18 0.07 -0.55 8.40 7.77 5pepA1 ASP 149 HA -0.79 0.20 0.55 -0.75 4.63 3.84 5pepA1 ASP 149 HB2 -3.01 0.10 0.09 -0.04 2.71 -0.16 5pepA1 ASP 149 HB3 -0.78 -0.12 0.16 -0.04 2.70 1.92 5pepA1 LEU 150 H 0.24 0.48 -0.44 -0.55 8.37 8.11 5pepA1 LEU 150 HA 0.21 0.17 0.87 -0.75 4.35 4.84 5pepA1 LEU 150 HB2 0.05 0.11 -0.02 -0.04 1.64 1.74 5pepA1 LEU 150 HB3 0.05 -0.13 -0.01 -0.04 1.64 1.51 5pepA1 LEU 150 HG 0.10 -0.15 -0.27 -0.04 1.64 1.28 5pepA1 LEU 150 HD13 0.15 0.00 -0.44 -0.04 0.93 0.61 5pepA1 LEU 150 HD23 0.06 0.01 -0.18 -0.04 0.89 0.74 5pepA1 PHE 151 H -0.26 0.55 0.37 -0.55 8.34 8.46 5pepA1 PHE 151 HA -0.06 0.17 0.82 -0.75 4.62 4.80 5pepA1 PHE 151 HB2 -0.31 0.10 0.11 -0.04 3.15 3.01 5pepA1 PHE 151 HB3 -0.86 -0.05 0.09 -0.04 3.06 2.20 5pepA1 PHE 151 HD2 -0.56 -0.01 -0.18 -0.04 7.28 6.50 5pepA1 PHE 151 HE2 -0.43 -0.01 -0.05 -0.04 7.38 6.85 5pepA1 PHE 151 HZ -0.59 0.16 0.07 -0.04 7.32 6.93 5pepA1 SER 152 H 0.09 0.79 0.48 -0.55 8.46 9.28 5pepA1 SER 152 HA -0.21 0.19 1.08 -0.75 4.49 4.79 5pepA1 SER 152 HB2 -0.28 0.03 0.07 -0.04 3.95 3.72 5pepA1 SER 152 HB3 -0.10 -0.05 0.12 -0.04 3.93 3.86 5pepA1 VAL 153 H -0.43 0.67 0.39 -0.55 8.24 8.32 5pepA1 VAL 153 HA -0.11 0.25 1.20 -0.75 4.13 4.71 5pepA1 VAL 153 HB -0.04 0.01 0.14 -0.04 2.12 2.19 5pepA1 VAL 153 HG13 -0.15 -0.00 -0.24 -0.04 0.97 0.54 5pepA1 VAL 153 HG23 0.04 -0.03 -0.16 -0.04 0.95 0.76 5pepA1 TYR 154 H -0.12 0.84 0.41 -0.55 8.29 8.87 5pepA1 TYR 154 HA -0.15 0.20 0.98 -0.75 4.56 4.84 5pepA1 TYR 154 HB2 -0.70 -0.02 -0.01 -0.04 3.06 2.29 5pepA1 TYR 154 HB3 -0.52 -0.07 0.21 -0.04 2.98 2.56 5pepA1 TYR 154 HD2 -0.03 0.17 0.04 -0.04 7.15 7.29 5pepA1 TYR 154 HE2 0.04 -0.00 -0.17 -0.04 6.85 6.68 5pepA1 LEU 155 H -0.54 0.35 0.08 -0.55 8.37 7.71 5pepA1 LEU 155 HA -0.64 0.01 0.90 -0.75 4.35 3.88 5pepA1 LEU 155 HB2 -0.45 0.10 -0.08 -0.04 1.64 1.17 5pepA1 LEU 155 HB3 -0.83 0.06 -0.06 -0.04 1.64 0.76 5pepA1 LEU 155 HG -0.38 0.01 -0.25 -0.04 1.64 0.98 5pepA1 LEU 155 HD13 -0.57 -0.01 -0.08 -0.04 0.93 0.23 5pepA1 LEU 155 HD23 -0.58 0.02 -0.19 -0.04 0.89 0.11 5pepA1 SER 156 H -0.31 0.01 0.05 -0.55 8.46 7.67 5pepA1 SER 156 HA -0.16 0.11 0.33 -0.75 4.49 4.02 5pepA1 SER 156 HB2 0.04 -0.16 -0.01 -0.04 3.95 3.78 5pepA1 SER 156 HB3 0.05 0.07 -0.22 -0.04 3.93 3.79 5pepA1 SER 157 H 0.02 0.18 0.15 -0.55 8.46 8.27 5pepA1 SER 157 HA 0.02 0.15 0.72 -0.75 4.49 4.62 5pepA1 SER 157 HB2 0.02 0.02 0.09 -0.04 3.95 4.03 5pepA1 SER 157 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90 5pepA1 ASN 158 H -0.01 0.23 0.14 -0.55 8.53 8.34 5pepA1 ASN 158 HA -0.02 0.06 0.35 -0.75 4.76 4.38 5pepA1 ASN 158 HB2 -0.01 0.03 0.28 -0.04 2.88 3.13 5pepA1 ASN 158 HB3 -0.02 0.04 0.14 -0.04 2.79 2.91 5pepA1 ASN 158 HD21 -0.00 0.04 -0.08 -0.04 7.03 6.95 5pepA1 ASN 158 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.66 5pepA1 ASP 159 H -0.04 0.05 -0.20 -0.55 8.40 7.66 5pepA1 ASP 159 HA -0.08 -0.10 0.22 -0.75 4.63 3.91 5pepA1 ASP 159 HB2 -0.04 0.06 -0.38 -0.04 2.71 2.30 5pepA1 ASP 159 HB3 -0.04 0.04 0.11 -0.04 2.70 2.77 5pepA1 ASP 160 H 0.00 0.44 -0.69 -0.55 8.40 7.60 5pepA1 ASP 160 HA 0.00 -0.00 0.48 -0.75 4.63 4.36 5pepA1 ASP 160 HB2 0.04 0.02 0.10 -0.04 2.71 2.83 5pepA1 ASP 160 HB3 0.04 0.03 0.16 -0.04 2.70 2.88 5pepA1 SER 161 H 0.03 0.07 0.22 -0.55 8.46 8.23 5pepA1 SER 161 HA 0.02 0.10 0.75 -0.75 4.49 4.60 5pepA1 SER 161 HB2 0.01 0.02 0.16 -0.04 3.95 4.11 5pepA1 SER 161 HB3 0.03 0.02 0.08 -0.04 3.93 4.02 5pepA1 GLY 162 H 0.06 0.17 0.21 -0.55 8.43 8.32 5pepA1 GLY 162 HA2 0.15 -0.00 0.31 -0.51 4.01 3.95 5pepA1 GLY 162 HA3 0.23 0.29 1.00 -0.51 4.01 5.02 5pepA1 SER 163 H 0.06 0.04 0.06 -0.55 8.46 8.08 5pepA1 SER 163 HA -0.12 0.24 0.47 -0.75 4.49 4.32 5pepA1 SER 163 HB2 0.02 0.18 0.16 -0.04 3.95 4.27 5pepA1 SER 163 HB3 -0.06 0.03 0.04 -0.04 3.93 3.90 5pepA1 VAL 164 H -0.06 0.62 0.46 -0.55 8.24 8.70 5pepA1 VAL 164 HA -0.08 0.18 0.87 -0.75 4.13 4.35 5pepA1 VAL 164 HB 0.06 0.06 -0.51 -0.04 2.12 1.69 5pepA1 VAL 164 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 5pepA1 VAL 164 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.73 5pepA1 VAL 165 H -0.14 0.51 0.21 -0.55 8.24 8.27 5pepA1 VAL 165 HA -0.09 0.23 1.11 -0.75 4.13 4.62 5pepA1 VAL 165 HB -0.32 -0.03 0.22 -0.04 2.12 1.95 5pepA1 VAL 165 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.68 5pepA1 VAL 165 HG23 -0.40 0.00 -0.09 -0.04 0.95 0.42 5pepA1 LEU 166 H 0.01 0.91 0.32 -0.55 8.37 9.07 5pepA1 LEU 166 HA 0.06 0.32 1.06 -0.75 4.35 5.03 5pepA1 LEU 166 HB2 0.13 -0.05 0.10 -0.04 1.64 1.78 5pepA1 LEU 166 HB3 0.14 0.02 -0.16 -0.04 1.64 1.60 5pepA1 LEU 166 HG 0.10 -0.07 -0.26 -0.04 1.64 1.38 5pepA1 LEU 166 HD13 0.29 -0.02 -0.20 -0.04 0.93 0.96 5pepA1 LEU 166 HD23 0.11 0.05 -0.07 -0.04 0.89 0.95 5pepA1 LEU 167 H 0.07 0.45 0.14 -0.55 8.37 8.48 5pepA1 LEU 167 HA 0.07 0.02 0.76 -0.75 4.35 4.44 5pepA1 LEU 167 HB2 0.16 -0.04 0.18 -0.04 1.64 1.89 5pepA1 LEU 167 HB3 0.30 0.02 0.03 -0.04 1.64 1.96 5pepA1 LEU 167 HG 0.01 0.01 -0.15 -0.04 1.64 1.47 5pepA1 LEU 167 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.81 5pepA1 LEU 167 HD23 -0.11 -0.01 -0.11 -0.04 0.89 0.63 5pepA1 GLY 168 H 0.34 0.49 0.50 -0.55 8.43 9.22 5pepA1 GLY 168 HA2 0.32 0.13 0.44 -0.51 4.01 4.38 5pepA1 GLY 168 HA3 0.29 -0.09 0.52 -0.51 4.01 4.22 5pepA1 GLY 169 H 0.18 0.26 -0.20 -0.55 8.43 8.12 5pepA1 GLY 169 HA2 0.15 0.04 0.38 -0.51 4.01 4.08 5pepA1 GLY 169 HA3 0.15 0.13 0.14 -0.51 4.01 3.92 5pepA1 ILE 170 H 0.16 0.30 0.08 -0.55 8.25 8.24 5pepA1 ILE 170 HA 0.31 0.11 0.58 -0.75 4.18 4.43 5pepA1 ILE 170 HB 0.21 -0.00 -0.01 -0.04 1.89 2.05 5pepA1 ILE 170 HG12 0.29 0.04 -0.12 -0.04 1.49 1.66 5pepA1 ILE 170 HG13 0.22 0.07 -0.50 -0.04 1.21 0.96 5pepA1 ILE 170 HG23 0.35 -0.01 -0.28 -0.04 0.93 0.96 5pepA1 ILE 170 HD13 0.32 -0.00 -0.18 -0.04 0.88 0.98 5pepA1 ASP 171 H 0.34 0.25 -0.02 -0.55 8.40 8.42 5pepA1 ASP 171 HA 0.03 0.18 0.85 -0.75 4.63 4.94 5pepA1 ASP 171 HB2 0.20 0.08 -0.12 -0.04 2.71 2.82 5pepA1 ASP 171 HB3 0.27 0.01 0.10 -0.04 2.70 3.04 5pepA1 SER 172 H -0.12 0.27 0.04 -0.55 8.46 8.10 5pepA1 SER 172 HA -1.35 0.10 0.29 -0.75 4.49 2.79 5pepA1 SER 172 HB2 -0.25 0.03 -0.05 -0.04 3.95 3.65 5pepA1 SER 172 HB3 -0.38 0.09 0.09 -0.04 3.93 3.69 5pepA1 SER 173 H -0.34 -0.06 -0.98 -0.55 8.46 6.54 5pepA1 SER 173 HA -0.35 0.12 0.44 -0.75 4.49 3.96 5pepA1 SER 173 HB2 -0.38 -0.09 -0.03 -0.04 3.95 3.40 5pepA1 SER 173 HB3 -0.72 0.07 -0.13 -0.04 3.93 3.11 5pepA1 TYR 174 H -0.44 0.33 -0.16 -0.55 8.29 7.46 5pepA1 TYR 174 HA -0.35 0.10 0.57 -0.75 4.56 4.13 5pepA1 TYR 174 HB2 -0.79 0.11 0.05 -0.04 3.06 2.38 5pepA1 TYR 174 HB3 -0.25 -0.00 0.02 -0.04 2.98 2.70 5pepA1 TYR 174 HD2 -0.44 0.03 0.01 -0.04 7.15 6.70 5pepA1 TYR 174 HE2 -0.21 0.02 -0.07 -0.04 6.85 6.56 5pepA1 TYR 175 H -0.63 0.14 -0.21 -0.55 8.29 7.03 5pepA1 TYR 175 HA -0.09 0.30 0.99 -0.75 4.56 5.00 5pepA1 TYR 175 HB2 -0.06 0.17 -0.15 -0.04 3.06 2.98 5pepA1 TYR 175 HB3 -0.12 -0.03 -0.29 -0.04 2.98 2.50 5pepA1 TYR 175 HD2 -0.56 0.11 -0.38 -0.04 7.15 6.28 5pepA1 TYR 175 HE2 -0.10 -0.08 -0.26 -0.04 6.85 6.38 5pepA1 THR 176 H 0.08 0.73 0.14 -0.55 8.28 8.69 5pepA1 THR 176 HA -0.04 0.14 0.91 -0.75 4.39 4.65 5pepA1 THR 176 HB -0.03 -0.09 0.10 -0.04 4.32 4.26 5pepA1 THR 176 HG23 -0.04 0.05 -0.22 -0.04 1.22 0.98 5pepA1 GLY 177 H 0.02 0.04 0.12 -0.55 8.43 8.06 5pepA1 GLY 177 HA2 0.03 -0.05 0.35 -0.51 4.01 3.83 5pepA1 GLY 177 HA3 0.04 0.15 0.56 -0.51 4.01 4.25 5pepA1 SER 178 H 0.03 0.11 0.19 -0.55 8.46 8.24 5pepA1 SER 178 HA 0.12 0.12 0.75 -0.75 4.49 4.73 5pepA1 SER 178 HB2 0.04 -0.06 0.07 -0.04 3.95 3.96 5pepA1 SER 178 HB3 0.04 0.07 -0.13 -0.04 3.93 3.88 5pepA1 LEU 179 H 0.04 0.07 0.08 -0.55 8.37 8.01 5pepA1 LEU 179 HA -0.40 0.27 0.43 -0.75 4.35 3.90 5pepA1 LEU 179 HB2 0.12 -0.07 0.11 -0.04 1.64 1.76 5pepA1 LEU 179 HB3 -0.47 -0.02 -0.13 -0.04 1.64 0.97 5pepA1 LEU 179 HG -0.59 -0.01 -0.12 -0.04 1.64 0.88 5pepA1 LEU 179 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 5pepA1 LEU 179 HD23 -0.78 0.02 -0.34 -0.04 0.89 -0.26 5pepA1 ASN 180 H -0.27 0.76 0.42 -0.55 8.53 8.89 5pepA1 ASN 180 HA 0.01 0.07 0.71 -0.75 4.76 4.80 5pepA1 ASN 180 HB2 0.00 -0.03 0.19 -0.04 2.88 3.01 5pepA1 ASN 180 HB3 0.04 0.02 0.05 -0.04 2.79 2.85 5pepA1 ASN 180 HD21 -0.13 -0.03 0.07 -0.04 7.03 6.90 5pepA1 ASN 180 HD22 -0.15 -0.02 0.03 -0.04 7.74 7.57 5pepA1 TRP 181 H 0.31 0.16 0.18 -0.55 7.97 8.07 5pepA1 TRP 181 HA -0.03 0.32 1.23 -0.75 4.62 5.39 5pepA1 TRP 181 HB2 -0.00 -0.01 0.03 -0.04 3.23 3.20 5pepA1 TRP 181 HB3 -0.01 -0.02 -0.14 -0.04 3.23 3.02 5pepA1 TRP 181 HD1 -0.01 0.05 -0.04 -0.04 7.22 7.18 5pepA1 TRP 181 HE1 -0.02 0.01 -0.10 -0.04 10.20 10.06 5pepA1 TRP 181 HE3 -0.06 0.01 -0.43 -0.04 7.59 7.06 5pepA1 TRP 181 HZ2 -0.02 -0.01 -0.12 -0.04 7.44 7.25 5pepA1 TRP 181 HZ3 -0.12 -0.05 -0.18 -0.04 7.13 6.75 5pepA1 TRP 181 HH2 -0.04 -0.03 -0.14 -0.04 7.19 6.94 5pepA1 VAL 182 H 0.12 0.77 0.33 -0.55 8.24 8.91 5pepA1 VAL 182 HA 0.09 0.17 0.91 -0.75 4.13 4.55 5pepA1 VAL 182 HB 0.02 -0.05 0.18 -0.04 2.12 2.23 5pepA1 VAL 182 HG13 0.01 0.04 0.02 -0.04 0.97 1.00 5pepA1 VAL 182 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.77 5pepA1 PRO 183 HA 0.11 0.17 0.63 -0.51 4.44 4.84 5pepA1 PRO 183 HB2 0.04 0.07 -0.05 -0.04 2.28 2.30 5pepA1 PRO 183 HB3 0.06 0.06 0.12 -0.04 2.02 2.22 5pepA1 PRO 183 HG2 0.04 -0.01 0.08 -0.04 2.03 2.10 5pepA1 PRO 183 HG3 0.05 0.05 0.10 -0.04 2.03 2.19 5pepA1 PRO 183 HD2 0.05 0.04 0.26 -0.04 3.68 3.99 5pepA1 PRO 183 HD3 0.08 0.23 0.27 -0.04 3.65 4.19 5pepA1 VAL 184 H 0.09 0.43 0.32 -0.55 8.24 8.53 5pepA1 VAL 184 HA 0.09 0.19 0.73 -0.75 4.13 4.38 5pepA1 VAL 184 HB 0.04 0.12 0.20 -0.04 2.12 2.44 5pepA1 VAL 184 HG13 -0.19 -0.05 -0.33 -0.04 0.97 0.37 5pepA1 VAL 184 HG23 0.24 -0.01 -0.26 -0.04 0.95 0.89 5pepA1 SER 185 H 0.02 0.44 0.22 -0.55 8.46 8.61 5pepA1 SER 185 HA -0.00 0.04 0.33 -0.75 4.49 4.11 5pepA1 SER 185 HB2 0.01 -0.14 -0.05 -0.04 3.95 3.73 5pepA1 SER 185 HB3 0.00 0.00 -0.09 -0.04 3.93 3.80 5pepA1 VAL 186 H -0.04 0.14 -0.04 -0.55 8.24 7.75 5pepA1 VAL 186 HA -0.09 0.17 0.70 -0.75 4.13 4.15 5pepA1 VAL 186 HB -0.03 -0.10 0.02 -0.04 2.12 1.96 5pepA1 VAL 186 HG13 -0.06 0.02 -0.14 -0.04 0.97 0.76 5pepA1 VAL 186 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.70 5pepA1 GLU 187 H -0.23 0.20 0.08 -0.55 8.60 8.10 5pepA1 GLU 187 HA -0.98 0.08 0.51 -0.75 4.29 3.16 5pepA1 GLU 187 HB2 -0.31 -0.01 0.19 -0.04 2.09 1.92 5pepA1 GLU 187 HB3 -0.76 -0.02 0.00 -0.04 1.99 1.17 5pepA1 GLU 187 HG2 -0.72 0.02 0.01 -0.04 2.34 1.60 5pepA1 GLU 187 HG3 -0.27 0.05 0.01 -0.04 2.34 2.08 5pepA1 GLY 188 H -0.64 0.38 0.03 -0.55 8.43 7.66 5pepA1 GLY 188 HA2 -0.19 -0.07 0.38 -0.51 4.01 3.62 5pepA1 GLY 188 HA3 -0.23 0.03 0.32 -0.51 4.01 3.62 5pepA1 TYR 189 H -0.05 0.13 0.10 -0.55 8.29 7.92 5pepA1 TYR 189 HA 0.05 0.17 0.58 -0.75 4.56 4.60 5pepA1 TYR 189 HB2 0.01 0.01 0.01 -0.04 3.06 3.05 5pepA1 TYR 189 HB3 0.10 -0.05 0.03 -0.04 2.98 3.02 5pepA1 TYR 189 HD2 0.05 -0.01 0.01 -0.04 7.15 7.16 5pepA1 TYR 189 HE2 0.05 0.10 0.02 -0.04 6.85 6.97 5pepA1 TRP 190 H 0.49 0.20 0.05 -0.55 7.97 8.16 5pepA1 TRP 190 HA 0.30 0.20 0.79 -0.75 4.62 5.15 5pepA1 TRP 190 HB2 0.25 0.09 0.25 -0.04 3.23 3.78 5pepA1 TRP 190 HB3 0.36 0.01 0.24 -0.04 3.23 3.80 5pepA1 TRP 190 HD1 0.10 0.31 0.13 -0.04 7.22 7.71 5pepA1 TRP 190 HE1 0.13 0.48 0.23 -0.04 10.20 11.00 5pepA1 TRP 190 HE3 0.29 0.00 -0.07 -0.04 7.59 7.76 5pepA1 TRP 190 HZ2 0.08 0.04 -0.11 -0.04 7.44 7.41 5pepA1 TRP 190 HZ3 0.20 0.04 -0.31 -0.04 7.13 7.02 5pepA1 TRP 190 HH2 0.10 -0.03 -0.37 -0.04 7.19 6.86 5pepA1 GLN 191 H 0.09 0.47 -0.28 -0.55 8.47 8.20 5pepA1 GLN 191 HA 0.12 0.20 0.77 -0.75 4.36 4.69 5pepA1 GLN 191 HB2 0.08 0.00 0.03 -0.04 2.15 2.22 5pepA1 GLN 191 HB3 0.02 -0.19 0.10 -0.04 2.02 1.91 5pepA1 GLN 191 HG2 0.05 0.11 -0.01 -0.04 2.40 2.51 5pepA1 GLN 191 HG3 0.07 -0.05 -0.13 -0.04 2.39 2.25 5pepA1 GLN 191 HE21 0.04 -0.03 -0.09 -0.04 6.97 6.85 5pepA1 GLN 191 HE22 0.04 0.04 -0.09 -0.04 7.69 7.63 5pepA1 ILE 192 H 0.06 0.83 0.50 -0.55 8.25 9.09 5pepA1 ILE 192 HA 0.05 0.16 1.07 -0.75 4.18 4.71 5pepA1 ILE 192 HB 0.02 -0.01 0.02 -0.04 1.89 1.88 5pepA1 ILE 192 HG12 0.02 0.03 -0.05 -0.04 1.49 1.45 5pepA1 ILE 192 HG13 0.10 0.14 -0.12 -0.04 1.21 1.29 5pepA1 ILE 192 HG23 -0.06 -0.03 -0.18 -0.04 0.93 0.61 5pepA1 ILE 192 HD13 0.11 -0.02 -0.18 -0.04 0.88 0.74 5pepA1 THR 193 H 0.00 0.24 0.22 -0.55 8.28 8.19 5pepA1 THR 193 HA -0.01 0.18 0.91 -0.75 4.39 4.72 5pepA1 THR 193 HB -0.00 -0.04 0.16 -0.04 4.32 4.39 5pepA1 THR 193 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.15 5pepA1 LEU 194 H -0.06 0.67 0.36 -0.55 8.37 8.80 5pepA1 LEU 194 HA -0.08 0.17 0.94 -0.75 4.35 4.63 5pepA1 LEU 194 HB2 -0.15 0.03 -0.02 -0.04 1.64 1.45 5pepA1 LEU 194 HB3 -0.19 0.01 -0.10 -0.04 1.64 1.31 5pepA1 LEU 194 HG -0.06 0.03 -0.07 -0.04 1.64 1.50 5pepA1 LEU 194 HD13 -0.12 0.04 -0.36 -0.04 0.93 0.45 5pepA1 LEU 194 HD23 -0.13 -0.01 -0.19 -0.04 0.89 0.53 5pepA1 ASP 195 H -0.05 0.80 0.41 -0.55 8.40 9.02 5pepA1 ASP 195 HA -0.05 0.16 0.83 -0.75 4.63 4.82 5pepA1 ASP 195 HB2 -0.03 -0.00 0.05 -0.04 2.71 2.69 5pepA1 ASP 195 HB3 -0.03 0.01 0.02 -0.04 2.70 2.66 5pepA1 SER 196 H -0.11 0.27 0.29 -0.55 8.46 8.36 5pepA1 SER 196 HA -0.17 0.44 0.60 -0.75 4.49 4.61 5pepA1 SER 196 HB2 -0.10 0.05 0.07 -0.04 3.95 3.93 5pepA1 SER 196 HB3 -0.07 -0.05 -0.38 -0.04 3.93 3.38 5pepA1 ILE 197 H -0.24 0.44 0.09 -0.55 8.25 7.98 5pepA1 ILE 197 HA -0.49 0.25 0.78 -0.75 4.18 3.96 5pepA1 ILE 197 HB -0.45 -0.08 -0.13 -0.04 1.89 1.19 5pepA1 ILE 197 HG12 -0.80 0.13 -0.16 -0.04 1.49 0.61 5pepA1 ILE 197 HG13 -0.65 -0.04 -0.51 -0.04 1.21 -0.03 5pepA1 ILE 197 HG23 -0.74 0.01 -0.21 -0.04 0.93 -0.05 5pepA1 ILE 197 HD13 -1.13 -0.01 -0.19 -0.04 0.88 -0.49 5pepA1 THR 198 H -0.21 0.75 0.28 -0.55 8.28 8.55 5pepA1 THR 198 HA -0.11 0.25 1.06 -0.75 4.39 4.83 5pepA1 THR 198 HB -0.04 -0.13 -0.11 -0.04 4.32 4.00 5pepA1 THR 198 HG23 -0.07 -0.01 -0.38 -0.04 1.22 0.72 5pepA1 MET 199 H -0.05 0.46 0.21 -0.55 8.47 8.54 5pepA1 MET 199 HA 0.01 0.22 0.69 -0.75 4.52 4.68 5pepA1 MET 199 HB2 -0.05 0.06 -0.13 -0.04 2.15 1.99 5pepA1 MET 199 HB3 -0.04 0.00 0.05 -0.04 2.03 1.99 5pepA1 MET 199 HG2 0.00 0.00 -0.18 -0.04 2.63 2.41 5pepA1 MET 199 HG3 0.03 0.01 -0.04 -0.04 2.56 2.52 5pepA1 MET 199 HE3 0.05 0.01 -0.20 -0.04 2.10 1.92 5pepA1 ASP 200 H 0.02 0.22 0.18 -0.55 8.40 8.28 5pepA1 ASP 200 HA 0.02 0.06 0.39 -0.75 4.63 4.34 5pepA1 ASP 200 HB2 0.00 0.20 -0.41 -0.04 2.71 2.46 5pepA1 ASP 200 HB3 0.00 -0.00 0.30 -0.04 2.70 2.96 5pepA1 GLY 201 H -0.00 0.02 -0.32 -0.55 8.43 7.59 5pepA1 GLY 201 HA2 -0.01 -0.02 0.21 -0.51 4.01 3.69 5pepA1 GLY 201 HA3 -0.00 0.13 0.41 -0.51 4.01 4.04 5pepA1 GLU 202 H -0.02 0.42 -0.61 -0.55 8.60 7.85 5pepA1 GLU 202 HA -0.03 0.11 0.74 -0.75 4.29 4.36 5pepA1 GLU 202 HB2 -0.02 -0.01 -0.00 -0.04 2.09 2.01 5pepA1 GLU 202 HB3 -0.02 0.12 0.01 -0.04 1.99 2.07 5pepA1 GLU 202 HG2 -0.04 0.03 0.15 -0.04 2.34 2.45 5pepA1 GLU 202 HG3 -0.04 -0.05 -0.61 -0.04 2.34 1.61 5pepA1 THR 203 H -0.04 0.19 0.09 -0.55 8.28 7.97 5pepA1 THR 203 HA -0.09 0.12 0.61 -0.75 4.39 4.27 5pepA1 THR 203 HB -0.05 -0.00 0.23 -0.04 4.32 4.45 5pepA1 THR 203 HG23 -0.09 -0.02 -0.01 -0.04 1.22 1.06 5pepA1 ILE 204 H -0.10 0.31 0.35 -0.55 8.25 8.26 5pepA1 ILE 204 HA -0.06 0.05 0.39 -0.75 4.18 3.80 5pepA1 ILE 204 HB -0.08 -0.01 0.04 -0.04 1.89 1.79 5pepA1 ILE 204 HG12 -0.17 0.07 -0.26 -0.04 1.49 1.09 5pepA1 ILE 204 HG13 -0.16 -0.04 -0.46 -0.04 1.21 0.51 5pepA1 ILE 204 HG23 -0.06 0.04 -0.00 -0.04 0.93 0.86 5pepA1 ILE 204 HD13 -0.16 -0.01 -0.17 -0.04 0.88 0.49 5pepA1 ALA 205 H -0.13 0.28 -0.42 -0.55 8.40 7.58 5pepA1 ALA 205 HA -0.04 0.03 0.32 -0.75 4.34 3.90 5pepA1 ALA 205 HB3 -0.09 0.05 -0.07 -0.04 1.41 1.26 5pepA1 CYS 206 H -0.04 0.14 0.08 -0.55 8.50 8.13 5pepA1 CYS 206 HA -0.10 0.12 0.21 -0.75 4.58 4.05 5pepA1 CYS 206 HB2 -0.72 -0.01 -0.18 -0.04 2.97 2.02 5pepA1 CYS 206 HB3 -0.41 -0.02 -0.32 -0.04 2.97 2.18 5pepA1 SER 207 H -0.04 0.01 -0.15 -0.55 8.46 7.74 5pepA1 SER 207 HA -0.06 0.07 0.53 -0.75 4.49 4.27 5pepA1 SER 207 HB2 -0.03 -0.05 0.08 -0.04 3.95 3.91 5pepA1 SER 207 HB3 -0.02 0.04 -0.04 -0.04 3.93 3.86 5pepA1 GLY 208 H -0.04 0.14 0.25 -0.55 8.43 8.23 5pepA1 GLY 208 HA2 -0.02 -0.03 0.38 -0.51 4.01 3.83 5pepA1 GLY 208 HA3 -0.02 0.04 0.46 -0.51 4.01 3.98 5pepA1 GLY 209 H -0.06 0.23 -0.54 -0.55 8.43 7.51 5pepA1 GLY 209 HA2 -0.08 0.15 0.31 -0.51 4.01 3.88 5pepA1 GLY 209 HA3 -0.04 0.08 0.74 -0.51 4.01 4.28 5pepA1 CYS 210 H -0.07 0.48 0.30 -0.55 8.50 8.66 5pepA1 CYS 210 HA 0.03 0.09 0.47 -0.75 4.58 4.41 5pepA1 CYS 210 HB2 0.11 0.03 0.15 -0.04 2.97 3.21 5pepA1 CYS 210 HB3 -0.02 0.09 -0.02 -0.04 2.97 2.98 5pepA1 GLN 211 H 0.12 0.19 0.15 -0.55 8.47 8.40 5pepA1 GLN 211 HA 0.03 0.29 1.15 -0.75 4.36 5.07 5pepA1 GLN 211 HB2 0.08 -0.03 -0.06 -0.04 2.15 2.09 5pepA1 GLN 211 HB3 0.05 -0.01 -0.00 -0.04 2.02 2.01 5pepA1 GLN 211 HG2 0.04 -0.00 -0.17 -0.04 2.40 2.22 5pepA1 GLN 211 HG3 0.04 -0.03 -0.15 -0.04 2.39 2.20 5pepA1 GLN 211 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 5pepA1 GLN 211 HE22 0.01 -0.02 -0.25 -0.04 7.69 7.39 5pepA1 ALA 212 H 0.03 0.65 0.37 -0.55 8.40 8.91 5pepA1 ALA 212 HA 0.11 0.31 0.92 -0.75 4.34 4.92 5pepA1 ALA 212 HB3 -0.01 -0.01 -0.09 -0.04 1.41 1.26 5pepA1 ILE 213 H 0.02 0.39 0.34 -0.55 8.25 8.45 5pepA1 ILE 213 HA 0.11 0.38 1.19 -0.75 4.18 5.11 5pepA1 ILE 213 HB 0.14 -0.02 -0.11 -0.04 1.89 1.87 5pepA1 ILE 213 HG12 -0.12 0.05 -0.00 -0.04 1.49 1.37 5pepA1 ILE 213 HG13 -0.01 -0.09 -0.06 -0.04 1.21 1.01 5pepA1 ILE 213 HG23 -0.11 -0.01 -0.16 -0.04 0.93 0.60 5pepA1 ILE 213 HD13 -0.31 -0.00 -0.10 -0.04 0.88 0.43 5pepA1 VAL 214 H 0.26 0.70 0.21 -0.55 8.24 8.85 5pepA1 VAL 214 HA 0.06 0.25 0.84 -0.75 4.13 4.53 5pepA1 VAL 214 HB 0.35 -0.04 0.26 -0.04 2.12 2.65 5pepA1 VAL 214 HG13 0.13 0.01 -0.09 -0.04 0.97 0.98 5pepA1 VAL 214 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.89 5pepA1 ASP 215 H 0.08 0.40 -0.10 -0.55 8.40 8.24 5pepA1 ASP 215 HA 0.12 0.03 0.72 -0.75 4.63 4.74 5pepA1 ASP 215 HB2 0.07 0.05 -0.20 -0.04 2.71 2.59 5pepA1 ASP 215 HB3 0.05 0.06 -0.01 -0.04 2.70 2.76 5pepA1 THR 216 H 0.02 0.05 0.17 -0.55 8.28 7.97 5pepA1 THR 216 HA 0.00 0.23 0.52 -0.75 4.39 4.39 5pepA1 THR 216 HB -0.06 0.08 0.12 -0.04 4.32 4.42 5pepA1 THR 216 HG23 -0.03 0.03 -0.04 -0.04 1.22 1.14 5pepA1 GLY 217 H 0.03 -0.13 -0.30 -0.55 8.43 7.50 5pepA1 GLY 217 HA2 -0.00 0.23 0.48 -0.51 4.01 4.20 5pepA1 GLY 217 HA3 -0.01 -0.10 0.21 -0.51 4.01 3.60 5pepA1 THR 218 H 0.05 0.30 -0.40 -0.55 8.28 7.68 5pepA1 THR 218 HA 0.06 0.12 0.77 -0.75 4.39 4.59 5pepA1 THR 218 HB 0.05 0.07 0.08 -0.04 4.32 4.48 5pepA1 THR 218 HG23 0.04 0.01 -0.03 -0.04 1.22 1.20 5pepA1 SER 219 H 0.08 0.16 0.12 -0.55 8.46 8.28 5pepA1 SER 219 HA 0.11 0.10 0.51 -0.75 4.49 4.46 5pepA1 SER 219 HB2 0.08 -0.04 0.07 -0.04 3.95 4.03 5pepA1 SER 219 HB3 0.09 0.11 0.19 -0.04 3.93 4.28 5pepA1 LEU 220 H 0.06 0.01 0.01 -0.55 8.37 7.91 5pepA1 LEU 220 HA 0.03 0.24 0.80 -0.75 4.35 4.67 5pepA1 LEU 220 HB2 0.05 -0.10 -0.04 -0.04 1.64 1.51 5pepA1 LEU 220 HB3 0.05 0.14 -0.08 -0.04 1.64 1.71 5pepA1 LEU 220 HG 0.02 0.07 -0.01 -0.04 1.64 1.69 5pepA1 LEU 220 HD13 0.04 0.02 -0.26 -0.04 0.93 0.70 5pepA1 LEU 220 HD23 0.05 0.01 -0.13 -0.04 0.89 0.77 5pepA1 LEU 221 H 0.02 0.87 0.32 -0.55 8.37 9.03 5pepA1 LEU 221 HA 0.10 0.14 1.07 -0.75 4.35 4.90 5pepA1 LEU 221 HB2 -0.04 0.08 0.18 -0.04 1.64 1.82 5pepA1 LEU 221 HB3 0.29 -0.02 0.09 -0.04 1.64 1.95 5pepA1 LEU 221 HG 0.04 -0.01 0.18 -0.04 1.64 1.81 5pepA1 LEU 221 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 5pepA1 LEU 221 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.75 5pepA1 THR 222 H 0.12 0.44 0.31 -0.55 8.28 8.60 5pepA1 THR 222 HA 0.03 0.35 0.78 -0.75 4.39 4.80 5pepA1 THR 222 HB 0.03 0.00 0.19 -0.04 4.32 4.50 5pepA1 THR 222 HG23 -0.06 -0.01 -0.05 -0.04 1.22 1.06 5pepA1 GLY 223 H -0.23 0.44 0.38 -0.55 8.43 8.49 5pepA1 GLY 223 HA2 -0.88 0.18 0.59 -0.51 4.01 3.39 5pepA1 GLY 223 HA3 -1.72 0.03 0.33 -0.51 4.01 2.14 5pepA1 PRO 224 HA -0.25 -0.00 0.35 -0.51 4.44 4.03 5pepA1 PRO 224 HB2 -0.22 -0.14 0.14 -0.04 2.28 2.02 5pepA1 PRO 224 HB3 -0.17 0.05 0.11 -0.04 2.02 1.98 5pepA1 PRO 224 HG2 -0.21 0.08 0.08 -0.04 2.03 1.94 5pepA1 PRO 224 HG3 -0.30 0.10 -0.03 -0.04 2.03 1.76 5pepA1 PRO 224 HD2 -2.53 0.11 0.18 -0.04 3.68 1.39 5pepA1 PRO 224 HD3 -1.32 0.37 0.05 -0.04 3.65 2.71 5pepA1 THR 225 H -0.14 0.15 0.13 -0.55 8.28 7.88 5pepA1 THR 225 HA -0.11 0.04 0.33 -0.75 4.39 3.90 5pepA1 THR 225 HB -0.07 -0.01 0.13 -0.04 4.32 4.33 5pepA1 THR 225 HG23 -0.04 0.03 -0.09 -0.04 1.22 1.08 5pepA1 SER 226 H -0.08 0.05 -0.26 -0.55 8.46 7.62 5pepA1 SER 226 HA -0.03 0.14 0.50 -0.75 4.49 4.34 5pepA1 SER 226 HB2 -0.03 -0.05 0.09 -0.04 3.95 3.92 5pepA1 SER 226 HB3 -0.02 0.06 -0.03 -0.04 3.93 3.90 5pepA1 ALA 227 H -0.07 0.09 -0.05 -0.55 8.40 7.83 5pepA1 ALA 227 HA 0.06 0.09 0.40 -0.75 4.34 4.13 5pepA1 ALA 227 HB3 0.09 0.04 0.09 -0.04 1.41 1.60 5pepA1 ILE 228 H -0.16 0.43 -0.26 -0.55 8.25 7.71 5pepA1 ILE 228 HA -0.06 0.07 0.38 -0.75 4.18 3.82 5pepA1 ILE 228 HB -0.15 0.04 -0.18 -0.04 1.89 1.56 5pepA1 ILE 228 HG12 0.06 -0.02 -0.32 -0.04 1.49 1.17 5pepA1 ILE 228 HG13 -0.06 -0.01 -0.09 -0.04 1.21 1.01 5pepA1 ILE 228 HG23 -0.02 -0.01 -0.33 -0.04 0.93 0.53 5pepA1 ILE 228 HD13 -0.23 0.02 -0.21 -0.04 0.88 0.42 5pepA1 ALA 229 H -0.05 0.32 -0.45 -0.55 8.40 7.68 5pepA1 ALA 229 HA -0.02 -0.02 0.35 -0.75 4.34 3.90 5pepA1 ALA 229 HB3 -0.02 0.10 0.15 -0.04 1.41 1.60 5pepA1 ASN 231 H -0.03 0.31 -0.33 -0.55 8.53 7.94 5pepA1 ASN 231 HA -0.03 0.02 0.37 -0.75 4.76 4.36 5pepA1 ASN 231 HB2 -0.01 0.28 0.22 -0.04 2.88 3.32 5pepA1 ASN 231 HB3 -0.03 0.08 -0.00 -0.04 2.79 2.79 5pepA1 ASN 231 HD21 -0.01 -0.03 -0.00 -0.04 7.03 6.94 5pepA1 ASN 231 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 5pepA1 ILE 232 H -0.09 0.23 -0.25 -0.55 8.25 7.59 5pepA1 ILE 232 HA -0.19 0.07 0.48 -0.75 4.18 3.79 5pepA1 ILE 232 HB -0.34 0.06 0.15 -0.04 1.89 1.71 5pepA1 ILE 232 HG12 -0.34 -0.01 -0.08 -0.04 1.49 1.01 5pepA1 ILE 232 HG13 -0.13 0.07 -0.05 -0.04 1.21 1.06 5pepA1 ILE 232 HG23 -1.27 -0.01 -0.18 -0.04 0.93 -0.57 5pepA1 ILE 232 HD13 -0.06 -0.03 -0.15 -0.04 0.88 0.60 5pepA1 GLN 233 H -0.08 0.71 0.04 -0.55 8.47 8.59 5pepA1 GLN 233 HA 0.03 0.01 0.42 -0.75 4.36 4.07 5pepA1 GLN 233 HB2 0.01 0.09 0.05 -0.04 2.15 2.25 5pepA1 GLN 233 HB3 0.04 -0.05 0.01 -0.04 2.02 1.98 5pepA1 GLN 233 HG2 -0.02 0.17 0.01 -0.04 2.40 2.52 5pepA1 GLN 233 HG3 0.02 -0.05 -0.13 -0.04 2.39 2.19 5pepA1 GLN 233 HE21 0.18 0.19 0.05 -0.04 6.97 7.35 5pepA1 GLN 233 HE22 0.10 -0.10 -0.13 -0.04 7.69 7.52 5pepA1 SER 234 H -0.02 0.65 -0.15 -0.55 8.46 8.39 5pepA1 SER 234 HA 0.01 0.01 0.39 -0.75 4.49 4.15 5pepA1 SER 234 HB2 -0.02 0.15 0.17 -0.04 3.95 4.21 5pepA1 SER 234 HB3 -0.01 -0.03 -0.04 -0.04 3.93 3.81 5pepA1 ASP 235 H -0.04 0.23 -0.51 -0.55 8.40 7.53 5pepA1 ASP 235 HA -0.00 0.04 0.53 -0.75 4.63 4.44 5pepA1 ASP 235 HB2 -0.07 0.10 0.23 -0.04 2.71 2.93 5pepA1 ASP 235 HB3 -0.03 -0.08 0.00 -0.04 2.70 2.56 5pepA1 ILE 236 H 0.00 0.49 0.05 -0.55 8.25 8.24 5pepA1 ILE 236 HA 0.09 0.17 0.73 -0.75 4.18 4.41 5pepA1 ILE 236 HB 0.23 -0.01 0.13 -0.04 1.89 2.20 5pepA1 ILE 236 HG12 0.09 0.03 -0.03 -0.04 1.49 1.53 5pepA1 ILE 236 HG13 0.12 0.02 -0.07 -0.04 1.21 1.24 5pepA1 ILE 236 HG23 0.07 -0.01 -0.06 -0.04 0.93 0.89 5pepA1 ILE 236 HD13 0.35 -0.03 -0.09 -0.04 0.88 1.07 5pepA1 GLY 237 H 0.04 0.23 -0.65 -0.55 8.43 7.50 5pepA1 GLY 237 HA2 0.04 0.05 0.25 -0.51 4.01 3.83 5pepA1 GLY 237 HA3 0.05 -0.02 0.45 -0.51 4.01 3.98 5pepA1 ALA 238 H 0.05 0.55 0.05 -0.55 8.40 8.51 5pepA1 ALA 238 HA 0.07 0.25 0.50 -0.75 4.34 4.40 5pepA1 ALA 238 HB3 0.08 -0.05 -0.01 -0.04 1.41 1.39 5pepA1 SER 239 H 0.05 0.38 0.13 -0.55 8.46 8.47 5pepA1 SER 239 HA 0.03 0.19 1.01 -0.75 4.49 4.96 5pepA1 SER 239 HB2 0.03 -0.05 0.05 -0.04 3.95 3.94 5pepA1 SER 239 HB3 0.02 -0.03 -0.10 -0.04 3.93 3.78 5pepA1 GLU 240 H 0.02 0.17 0.07 -0.55 8.60 8.31 5pepA1 GLU 240 HA 0.02 0.34 0.67 -0.75 4.29 4.57 5pepA1 GLU 240 HB2 0.02 -0.02 0.19 -0.04 2.09 2.23 5pepA1 GLU 240 HB3 0.02 0.04 0.12 -0.04 1.99 2.13 5pepA1 GLU 240 HG2 0.02 -0.04 -0.18 -0.04 2.34 2.10 5pepA1 GLU 240 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.28 5pepA1 ASN 241 H 0.02 0.84 0.56 -0.55 8.53 9.41 5pepA1 ASN 241 HA 0.02 0.12 0.45 -0.75 4.76 4.59 5pepA1 ASN 241 HB2 0.01 -0.08 0.18 -0.04 2.88 2.95 5pepA1 ASN 241 HB3 0.02 0.13 0.14 -0.04 2.79 3.04 5pepA1 ASN 241 HD21 0.01 0.02 -0.06 -0.04 7.03 6.97 5pepA1 ASN 241 HD22 0.02 0.04 0.01 -0.04 7.74 7.76 5pepA1 SER 242 H 0.01 0.14 0.15 -0.55 8.46 8.21 5pepA1 SER 242 HA 0.01 0.10 0.39 -0.75 4.49 4.23 5pepA1 SER 242 HB2 0.01 0.02 0.17 -0.04 3.95 4.11 5pepA1 SER 242 HB3 0.01 -0.11 0.15 -0.04 3.93 3.93 5pepA1 ASP 243 H 0.01 0.04 -0.08 -0.55 8.40 7.83 5pepA1 ASP 243 HA 0.01 0.10 0.41 -0.75 4.63 4.39 5pepA1 ASP 243 HB2 0.01 -0.07 0.04 -0.04 2.71 2.64 5pepA1 ASP 243 HB3 0.01 0.06 -0.08 -0.04 2.70 2.64 5pepA1 GLY 244 H 0.01 0.40 -0.60 -0.55 8.43 7.69 5pepA1 GLY 244 HA2 0.01 0.05 0.27 -0.51 4.01 3.83 5pepA1 GLY 244 HA3 0.01 0.15 0.74 -0.51 4.01 4.41 5pepA1 GLU 245 H 0.02 0.25 0.17 -0.55 8.60 8.50 5pepA1 GLU 245 HA 0.03 0.13 0.48 -0.75 4.29 4.17 5pepA1 GLU 245 HB2 0.02 -0.08 -0.34 -0.04 2.09 1.65 5pepA1 GLU 245 HB3 0.02 -0.03 -0.11 -0.04 1.99 1.84 5pepA1 GLU 245 HG2 0.03 -0.05 0.09 -0.04 2.34 2.37 5pepA1 GLU 245 HG3 0.02 0.31 0.13 -0.04 2.34 2.77 5pepA1 MET 246 H 0.04 0.21 0.07 -0.55 8.47 8.25 5pepA1 MET 246 HA 0.04 0.56 0.73 -0.75 4.52 5.09 5pepA1 MET 246 HB2 0.06 0.03 0.20 -0.04 2.15 2.40 5pepA1 MET 246 HB3 0.06 -0.01 -0.02 -0.04 2.03 2.02 5pepA1 MET 246 HG2 0.03 -0.01 -0.50 -0.04 2.63 2.12 5pepA1 MET 246 HG3 0.04 0.02 -0.10 -0.04 2.56 2.47 5pepA1 MET 246 HE3 0.04 0.03 -0.44 -0.04 2.10 1.70 5pepA1 VAL 247 H 0.03 0.27 0.13 -0.55 8.24 8.12 5pepA1 VAL 247 HA 0.05 0.09 0.95 -0.75 4.13 4.46 5pepA1 VAL 247 HB 0.03 0.05 0.22 -0.04 2.12 2.37 5pepA1 VAL 247 HG13 0.02 0.02 -0.16 -0.04 0.97 0.81 5pepA1 VAL 247 HG23 0.02 -0.03 0.00 -0.04 0.95 0.91 5pepA1 ILE 248 H 0.04 0.74 0.28 -0.55 8.25 8.76 5pepA1 ILE 248 HA 0.05 0.16 0.65 -0.75 4.18 4.29 5pepA1 ILE 248 HB 0.07 0.05 -0.12 -0.04 1.89 1.85 5pepA1 ILE 248 HG12 0.08 -0.03 -0.50 -0.04 1.49 1.00 5pepA1 ILE 248 HG13 0.05 -0.11 -0.28 -0.04 1.21 0.82 5pepA1 ILE 248 HG23 0.09 0.07 -0.42 -0.04 0.93 0.63 5pepA1 ILE 248 HD13 0.07 0.03 -0.27 -0.04 0.88 0.67 5pepA1 SER 249 H 0.03 0.24 0.12 -0.55 8.46 8.31 5pepA1 SER 249 HA 0.02 0.05 0.47 -0.75 4.49 4.28 5pepA1 SER 249 HB2 0.02 0.12 0.22 -0.04 3.95 4.28 5pepA1 SER 249 HB3 0.02 -0.18 0.21 -0.04 3.93 3.95 5pepA1 CYS 250 H 0.01 0.16 0.34 -0.55 8.50 8.46 5pepA1 CYS 250 HA 0.01 0.13 0.30 -0.75 4.58 4.26 5pepA1 CYS 250 HB2 0.01 -0.03 0.18 -0.04 2.97 3.08 5pepA1 CYS 250 HB3 0.00 0.04 -0.07 -0.04 2.97 2.90 5pepA1 SER 251 H 0.01 -0.04 -0.69 -0.55 8.46 7.19 5pepA1 SER 251 HA 0.00 0.20 0.75 -0.75 4.49 4.69 5pepA1 SER 251 HB2 0.01 0.01 -0.00 -0.04 3.95 3.92 5pepA1 SER 251 HB3 0.00 0.03 0.10 -0.04 3.93 4.01 5pepA1 SER 252 H 0.02 0.66 -0.01 -0.55 8.46 8.58 5pepA1 SER 252 HA 0.02 -0.00 0.42 -0.75 4.49 4.18 5pepA1 SER 252 HB2 0.04 0.16 0.15 -0.04 3.95 4.26 5pepA1 SER 252 HB3 0.05 0.06 0.18 -0.04 3.93 4.17 5pepA1 ILE 253 H 0.00 0.16 -0.97 -0.55 8.25 6.90 5pepA1 ILE 253 HA -0.01 0.10 0.40 -0.75 4.18 3.91 5pepA1 ILE 253 HB -0.02 0.02 -0.01 -0.04 1.89 1.84 5pepA1 ILE 253 HG12 -0.06 0.01 -0.11 -0.04 1.49 1.29 5pepA1 ILE 253 HG13 -0.02 0.05 -0.12 -0.04 1.21 1.09 5pepA1 ILE 253 HG23 -0.06 -0.01 -0.28 -0.04 0.93 0.54 5pepA1 ILE 253 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 5pepA1 ALA 254 H 0.00 0.25 -0.09 -0.55 8.40 8.01 5pepA1 ALA 254 HA -0.00 0.05 0.35 -0.75 4.34 3.98 5pepA1 ALA 254 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 5pepA1 SER 255 H 0.02 0.05 -0.20 -0.55 8.46 7.78 5pepA1 SER 255 HA 0.02 0.05 0.45 -0.75 4.49 4.25 5pepA1 SER 255 HB2 0.03 -0.04 0.10 -0.04 3.95 3.99 5pepA1 SER 255 HB3 0.03 0.05 -0.07 -0.04 3.93 3.91 5pepA1 LEU 256 H 0.05 0.16 -0.17 -0.55 8.37 7.86 5pepA1 LEU 256 HA 0.10 -0.02 0.35 -0.75 4.35 4.02 5pepA1 LEU 256 HB2 0.07 0.09 0.18 -0.04 1.64 1.95 5pepA1 LEU 256 HB3 0.15 0.03 0.03 -0.04 1.64 1.81 5pepA1 LEU 256 HG 0.22 -0.04 0.05 -0.04 1.64 1.84 5pepA1 LEU 256 HD13 0.09 0.03 0.06 -0.04 0.93 1.07 5pepA1 LEU 256 HD23 0.26 0.01 0.02 -0.04 0.89 1.14 5pepA1 PRO 257 HA 0.08 0.14 0.54 -0.51 4.44 4.69 5pepA1 PRO 257 HB2 0.08 -0.11 0.18 -0.04 2.28 2.39 5pepA1 PRO 257 HB3 0.06 0.02 0.17 -0.04 2.02 2.23 5pepA1 PRO 257 HG2 0.08 0.00 -0.03 -0.04 2.03 2.04 5pepA1 PRO 257 HG3 0.05 0.03 0.05 -0.04 2.03 2.12 5pepA1 PRO 257 HD2 0.12 0.09 0.15 -0.04 3.68 4.00 5pepA1 PRO 257 HD3 0.07 0.19 0.12 -0.04 3.65 3.99 5pepA1 ASP 258 H 0.11 0.05 0.19 -0.55 8.40 8.21 5pepA1 ASP 258 HA 0.29 0.25 0.87 -0.75 4.63 5.28 5pepA1 ASP 258 HB2 0.10 -0.07 0.09 -0.04 2.71 2.79 5pepA1 ASP 258 HB3 0.14 -0.04 -0.24 -0.04 2.70 2.52 5pepA1 ILE 259 H 0.38 0.42 0.23 -0.55 8.25 8.73 5pepA1 ILE 259 HA 0.07 0.21 0.78 -0.75 4.18 4.48 5pepA1 ILE 259 HB 0.02 0.01 0.05 -0.04 1.89 1.93 5pepA1 ILE 259 HG12 0.66 -0.05 -0.17 -0.04 1.49 1.89 5pepA1 ILE 259 HG13 -0.04 0.09 -0.09 -0.04 1.21 1.14 5pepA1 ILE 259 HG23 0.36 -0.01 0.13 -0.04 0.93 1.37 5pepA1 ILE 259 HD13 0.08 -0.01 -0.10 -0.04 0.88 0.80 5pepA1 VAL 260 H 0.01 0.82 0.34 -0.55 8.24 8.85 5pepA1 VAL 260 HA 0.29 0.20 0.96 -0.75 4.13 4.82 5pepA1 VAL 260 HB 0.04 -0.05 0.00 -0.04 2.12 2.07 5pepA1 VAL 260 HG13 0.09 -0.03 -0.40 -0.04 0.97 0.60 5pepA1 VAL 260 HG23 0.09 0.02 -0.20 -0.04 0.95 0.82 5pepA1 PHE 261 H 0.45 0.60 0.11 -0.55 8.34 8.95 5pepA1 PHE 261 HA -0.04 0.15 0.96 -0.75 4.62 4.94 5pepA1 PHE 261 HB2 0.13 0.18 0.14 -0.04 3.15 3.55 5pepA1 PHE 261 HB3 -0.10 -0.01 -0.09 -0.04 3.06 2.83 5pepA1 PHE 261 HD2 -0.04 0.02 -0.19 -0.04 7.28 7.03 5pepA1 PHE 261 HE2 0.03 -0.01 -0.17 -0.04 7.38 7.19 5pepA1 PHE 261 HZ 0.24 -0.02 -0.15 -0.04 7.32 7.35 5pepA1 THR 262 H -0.03 0.50 0.18 -0.55 8.28 8.38 5pepA1 THR 262 HA 0.16 0.39 0.92 -0.75 4.39 5.11 5pepA1 THR 262 HB -0.02 -0.08 0.07 -0.04 4.32 4.25 5pepA1 THR 262 HG23 0.03 -0.00 -0.37 -0.04 1.22 0.83 5pepA1 ILE 263 H 0.25 0.74 0.18 -0.55 8.25 8.88 5pepA1 ILE 263 HA -0.01 0.09 1.13 -0.75 4.18 4.63 5pepA1 ILE 263 HB -0.15 0.05 0.07 -0.04 1.89 1.82 5pepA1 ILE 263 HG12 -0.14 -0.02 -0.28 -0.04 1.49 1.01 5pepA1 ILE 263 HG13 -0.13 0.03 -0.31 -0.04 1.21 0.77 5pepA1 ILE 263 HG23 -0.11 0.06 0.00 -0.04 0.93 0.84 5pepA1 ILE 263 HD13 -0.67 0.01 -0.12 -0.04 0.88 0.05 5pepA1 ASN 264 H 0.01 0.22 0.12 -0.55 8.53 8.33 5pepA1 ASN 264 HA 0.03 0.05 0.33 -0.75 4.76 4.41 5pepA1 ASN 264 HB2 0.05 -0.01 -0.22 -0.04 2.88 2.65 5pepA1 ASN 264 HB3 0.07 0.07 0.25 -0.04 2.79 3.15 5pepA1 ASN 264 HD21 0.04 0.01 0.08 -0.04 7.03 7.12 5pepA1 ASN 264 HD22 0.03 -0.03 0.08 -0.04 7.74 7.78 5pepA1 GLY 265 H 0.04 0.00 -0.47 -0.55 8.43 7.45 5pepA1 GLY 265 HA2 0.02 -0.04 0.16 -0.51 4.01 3.65 5pepA1 GLY 265 HA3 0.02 0.13 0.40 -0.51 4.01 4.05 5pepA1 VAL 266 H 0.10 0.45 -0.60 -0.55 8.24 7.64 5pepA1 VAL 266 HA -0.01 0.06 0.61 -0.75 4.13 4.04 5pepA1 VAL 266 HB 0.20 0.09 0.11 -0.04 2.12 2.48 5pepA1 VAL 266 HG13 -0.29 0.03 -0.04 -0.04 0.97 0.63 5pepA1 VAL 266 HG23 0.04 0.02 -0.01 -0.04 0.95 0.96 5pepA1 GLN 267 H -0.05 0.13 0.16 -0.55 8.47 8.16 5pepA1 GLN 267 HA 0.09 0.03 0.55 -0.75 4.36 4.28 5pepA1 GLN 267 HB2 -0.03 0.01 0.13 -0.04 2.15 2.22 5pepA1 GLN 267 HB3 0.03 -0.01 -0.09 -0.04 2.02 1.91 5pepA1 GLN 267 HG2 0.03 -0.02 -0.14 -0.04 2.40 2.23 5pepA1 GLN 267 HG3 0.01 0.05 -0.01 -0.04 2.39 2.39 5pepA1 GLN 267 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 5pepA1 GLN 267 HE22 0.01 0.03 -0.07 -0.04 7.69 7.62 5pepA1 TYR 268 H 0.25 0.37 0.14 -0.55 8.29 8.50 5pepA1 TYR 268 HA 0.02 0.18 0.77 -0.75 4.56 4.78 5pepA1 TYR 268 HB2 0.09 0.12 0.24 -0.04 3.06 3.47 5pepA1 TYR 268 HB3 -0.24 0.01 0.05 -0.04 2.98 2.76 5pepA1 TYR 268 HD2 -0.66 0.07 -0.07 -0.04 7.15 6.46 5pepA1 TYR 268 HE2 -0.17 0.03 -0.07 -0.04 6.85 6.60 5pepA1 PRO 269 HA 0.25 -0.00 0.45 -0.51 4.44 4.63 5pepA1 PRO 269 HB2 0.15 0.01 -0.18 -0.04 2.28 2.22 5pepA1 PRO 269 HB3 0.13 -0.01 -0.02 -0.04 2.02 2.08 5pepA1 PRO 269 HG2 0.12 0.07 0.03 -0.04 2.03 2.21 5pepA1 PRO 269 HG3 0.09 0.02 -0.01 -0.04 2.03 2.08 5pepA1 PRO 269 HD2 0.25 0.18 0.16 -0.04 3.68 4.22 5pepA1 PRO 269 HD3 0.08 0.16 -0.18 -0.04 3.65 3.66 5pepA1 LEU 270 H 0.30 0.58 0.23 -0.55 8.37 8.93 5pepA1 LEU 270 HA 0.21 0.15 0.85 -0.75 4.35 4.81 5pepA1 LEU 270 HB2 0.46 0.15 0.16 -0.04 1.64 2.37 5pepA1 LEU 270 HB3 0.43 -0.09 0.06 -0.04 1.64 2.00 5pepA1 LEU 270 HG 0.27 0.01 -0.12 -0.04 1.64 1.75 5pepA1 LEU 270 HD13 0.17 -0.04 -0.16 -0.04 0.93 0.87 5pepA1 LEU 270 HD23 0.16 0.06 0.03 -0.04 0.89 1.10 5pepA1 SER 271 H 0.08 0.20 0.05 -0.55 8.46 8.25 5pepA1 SER 271 HA 0.08 0.17 0.51 -0.75 4.49 4.50 5pepA1 SER 271 HB2 0.01 0.07 0.08 -0.04 3.95 4.07 5pepA1 SER 271 HB3 -0.01 0.05 0.12 -0.04 3.93 4.06 5pepA1 PRO 272 HA -1.49 -0.01 0.46 -0.51 4.44 2.89 5pepA1 PRO 272 HB2 -0.20 0.02 0.02 -0.04 2.28 2.08 5pepA1 PRO 272 HB3 -0.36 0.06 0.14 -0.04 2.02 1.81 5pepA1 PRO 272 HG2 -0.04 0.16 0.10 -0.04 2.03 2.20 5pepA1 PRO 272 HG3 0.01 0.45 0.08 -0.04 2.03 2.53 5pepA1 PRO 272 HD2 -0.04 0.05 0.22 -0.04 3.68 3.87 5pepA1 PRO 272 HD3 0.05 0.16 0.27 -0.04 3.65 4.09 5pepA1 SER 273 H -0.13 0.11 -0.29 -0.55 8.46 7.60 5pepA1 SER 273 HA -0.10 0.10 0.38 -0.75 4.49 4.11 5pepA1 SER 273 HB2 -0.06 -0.03 -0.06 -0.04 3.95 3.76 5pepA1 SER 273 HB3 -0.06 0.02 0.05 -0.04 3.93 3.90 5pepA1 ALA 274 H -0.15 0.28 -0.76 -0.55 8.40 7.23 5pepA1 ALA 274 HA -0.05 0.15 0.80 -0.75 4.34 4.49 5pepA1 ALA 274 HB3 -0.02 0.04 0.02 -0.04 1.41 1.42 5pepA1 TYR 275 H -0.14 0.34 0.09 -0.55 8.29 8.03 5pepA1 TYR 275 HA -0.16 0.07 0.50 -0.75 4.56 4.21 5pepA1 TYR 275 HB2 -0.45 -0.10 0.08 -0.04 3.06 2.55 5pepA1 TYR 275 HB3 -0.03 0.02 -0.02 -0.04 2.98 2.92 5pepA1 TYR 275 HD2 0.10 0.01 -0.29 -0.04 7.15 6.93 5pepA1 TYR 275 HE2 0.15 0.03 0.01 -0.04 6.85 7.00 5pepA1 ILE 276 H -0.20 0.40 -0.35 -0.55 8.25 7.55 5pepA1 ILE 276 HA 0.07 0.06 1.09 -0.75 4.18 4.65 5pepA1 ILE 276 HB -0.14 0.18 0.12 -0.04 1.89 2.01 5pepA1 ILE 276 HG12 0.18 -0.00 -0.07 -0.04 1.49 1.56 5pepA1 ILE 276 HG13 -0.03 -0.15 -0.25 -0.04 1.21 0.74 5pepA1 ILE 276 HG23 0.01 0.04 -0.17 -0.04 0.93 0.76 5pepA1 ILE 276 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 5pepA1 LEU 277 H 0.02 0.13 -0.08 -0.55 8.37 7.90 5pepA1 LEU 277 HA -0.02 0.21 0.69 -0.75 4.35 4.48 5pepA1 LEU 277 HB2 0.01 -0.06 -0.07 -0.04 1.64 1.47 5pepA1 LEU 277 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.55 5pepA1 LEU 277 HG -0.01 0.05 -0.02 -0.04 1.64 1.63 5pepA1 LEU 277 HD13 -0.01 -0.01 -0.29 -0.04 0.93 0.58 5pepA1 LEU 277 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 5pepA1 GLN 278 H -0.02 0.23 0.16 -0.55 8.47 8.29 5pepA1 GLN 278 HA -0.01 0.14 0.65 -0.75 4.36 4.39 5pepA1 GLN 278 HB2 -0.01 -0.07 -0.08 -0.04 2.15 1.95 5pepA1 GLN 278 HB3 -0.02 0.11 -0.52 -0.04 2.02 1.55 5pepA1 GLN 278 HG2 -0.02 -0.05 -0.15 -0.04 2.40 2.14 5pepA1 GLN 278 HG3 -0.02 0.00 -0.81 -0.04 2.39 1.52 5pepA1 GLN 278 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.84 5pepA1 GLN 278 HE22 -0.03 0.05 -0.04 -0.04 7.69 7.63 5pepA1 ASP 279 H -0.01 0.37 0.16 -0.55 8.40 8.37 5pepA1 ASP 279 HA -0.02 0.27 0.91 -0.75 4.63 5.04 5pepA1 ASP 279 HB2 -0.01 -0.03 0.20 -0.04 2.71 2.83 5pepA1 ASP 279 HB3 -0.02 0.02 0.13 -0.04 2.70 2.79 5pepA1 ASP 280 H -0.02 0.20 0.09 -0.55 8.40 8.13 5pepA1 ASP 280 HA -0.01 0.12 0.33 -0.75 4.63 4.32 5pepA1 ASP 280 HB2 -0.01 -0.01 0.15 -0.04 2.71 2.80 5pepA1 ASP 280 HB3 -0.01 0.01 0.12 -0.04 2.70 2.79 5pepA1 ASP 281 H -0.01 0.05 -1.31 -0.55 8.40 6.58 5pepA1 ASP 281 HA -0.00 0.18 0.84 -0.75 4.63 4.90 5pepA1 ASP 281 HB2 -0.01 -0.06 -0.01 -0.04 2.71 2.59 5pepA1 ASP 281 HB3 -0.00 0.01 -0.03 -0.04 2.70 2.63 5pepA1 SER 282 H -0.00 0.12 0.23 -0.55 8.46 8.26 5pepA1 SER 282 HA 0.00 0.01 0.41 -0.75 4.49 4.16 5pepA1 SER 282 HB2 0.00 -0.02 -0.08 -0.04 3.95 3.81 5pepA1 SER 282 HB3 0.01 0.01 0.11 -0.04 3.93 4.01 5pepA1 CYS 283 H 0.01 0.14 0.27 -0.55 8.50 8.37 5pepA1 CYS 283 HA 0.01 0.28 0.83 -0.75 4.58 4.95 5pepA1 CYS 283 HB2 0.01 -0.12 0.25 -0.04 2.97 3.07 5pepA1 CYS 283 HB3 0.02 0.07 -0.10 -0.04 2.97 2.92 5pepA1 THR 284 H 0.02 0.69 0.32 -0.55 8.28 8.77 5pepA1 THR 284 HA 0.04 0.04 0.88 -0.75 4.39 4.60 5pepA1 THR 284 HB 0.03 -0.00 -0.06 -0.04 4.32 4.24 5pepA1 THR 284 HG23 0.04 -0.01 0.09 -0.04 1.22 1.31 5pepA1 SER 285 H 0.07 0.31 0.30 -0.55 8.46 8.59 5pepA1 SER 285 HA 0.14 0.18 0.81 -0.75 4.49 4.87 5pepA1 SER 285 HB2 0.17 0.04 0.06 -0.04 3.95 4.18 5pepA1 SER 285 HB3 0.12 0.10 0.25 -0.04 3.93 4.35 5pepA1 GLY 286 H -0.01 0.63 0.35 -0.55 8.43 8.85 5pepA1 GLY 286 HA2 -0.01 0.09 0.61 -0.51 4.01 4.20 5pepA1 GLY 286 HA3 -0.10 0.10 0.37 -0.51 4.01 3.87 5pepA1 PHE 287 H 0.12 0.03 -0.30 -0.55 8.34 7.63 5pepA1 PHE 287 HA 0.09 0.43 0.92 -0.75 4.62 5.31 5pepA1 PHE 287 HB2 0.05 -0.05 0.06 -0.04 3.15 3.18 5pepA1 PHE 287 HB3 0.06 -0.03 -0.06 -0.04 3.06 2.99 5pepA1 PHE 287 HD2 0.10 0.07 -0.03 -0.04 7.28 7.37 5pepA1 PHE 287 HE2 -0.15 0.02 -0.08 -0.04 7.38 7.13 5pepA1 PHE 287 HZ -0.09 0.01 -0.06 -0.04 7.32 7.14 5pepA1 GLU 288 H 0.17 0.55 0.20 -0.55 8.60 8.98 5pepA1 GLU 288 HA 0.07 0.15 0.81 -0.75 4.29 4.56 5pepA1 GLU 288 HB2 0.06 0.08 -0.14 -0.04 2.09 2.04 5pepA1 GLU 288 HB3 0.06 -0.07 -0.14 -0.04 1.99 1.79 5pepA1 GLU 288 HG2 0.01 -0.09 -0.45 -0.04 2.34 1.77 5pepA1 GLU 288 HG3 0.02 0.06 -0.12 -0.04 2.34 2.26 5pepA1 GLY 289 H 0.01 0.18 0.10 -0.55 8.43 8.18 5pepA1 GLY 289 HA2 -0.12 0.20 0.63 -0.51 4.01 4.21 5pepA1 GLY 289 HA3 -0.06 -0.01 0.31 -0.51 4.01 3.74 5pepA1 MET 290 H -0.16 0.76 0.21 -0.55 8.47 8.74 5pepA1 MET 290 HA -0.06 0.07 0.59 -0.75 4.52 4.36 5pepA1 MET 290 HB2 -0.03 0.11 -0.10 -0.04 2.15 2.08 5pepA1 MET 290 HB3 -0.06 -0.06 -0.04 -0.04 2.03 1.83 5pepA1 MET 290 HG2 -0.06 -0.04 -0.31 -0.04 2.63 2.17 5pepA1 MET 290 HG3 -0.04 0.08 -0.22 -0.04 2.56 2.33 5pepA1 MET 290 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 5pepA1 ASP 291 H -0.07 0.16 0.10 -0.55 8.40 8.04 5pepA1 ASP 291 HA -0.12 -0.02 0.55 -0.75 4.63 4.29 5pepA1 ASP 291 HB2 -0.05 0.07 0.21 -0.04 2.71 2.91 5pepA1 ASP 291 HB3 -0.05 0.07 0.06 -0.04 2.70 2.73 5pepA1 VAL 292 H -0.09 0.16 0.17 -0.55 8.24 7.93 5pepA1 VAL 292 HA -0.03 0.22 0.86 -0.75 4.13 4.42 5pepA1 VAL 292 HB -0.07 -0.06 0.25 -0.04 2.12 2.20 5pepA1 VAL 292 HG13 -0.05 0.01 -0.05 -0.04 0.97 0.84 5pepA1 VAL 292 HG23 -0.06 0.08 -0.19 -0.04 0.95 0.73 5pepA1 PRO 293 HA -0.01 0.04 0.35 -0.51 4.44 4.31 5pepA1 PRO 293 HB2 -0.00 0.05 -0.10 -0.04 2.28 2.19 5pepA1 PRO 293 HB3 -0.01 0.01 0.02 -0.04 2.02 2.00 5pepA1 PRO 293 HG2 -0.01 0.06 0.01 -0.04 2.03 2.05 5pepA1 PRO 293 HG3 -0.02 0.01 -0.02 -0.04 2.03 1.96 5pepA1 PRO 293 HD2 -0.01 0.13 0.15 -0.04 3.68 3.91 5pepA1 PRO 293 HD3 -0.03 0.29 -0.31 -0.04 3.65 3.56 5pepA1 THR 294 H 0.01 0.28 0.19 -0.55 8.28 8.21 5pepA1 THR 294 HA 0.03 0.11 0.53 -0.75 4.39 4.30 5pepA1 THR 294 HB 0.03 0.24 -0.07 -0.04 4.32 4.48 5pepA1 THR 294 HG23 0.04 -0.05 -0.09 -0.04 1.22 1.08 5pepA1 SER 295 H 0.02 0.17 0.12 -0.55 8.46 8.24 5pepA1 SER 295 HA 0.01 0.09 0.38 -0.75 4.49 4.21 5pepA1 SER 295 HB2 0.01 -0.02 0.16 -0.04 3.95 4.06 5pepA1 SER 295 HB3 0.01 0.04 -0.01 -0.04 3.93 3.92 5pepA1 SER 296 H 0.02 -0.01 -0.28 -0.55 8.46 7.65 5pepA1 SER 296 HA 0.01 0.11 0.36 -0.75 4.49 4.22 5pepA1 SER 296 HB2 0.03 -0.06 -0.01 -0.04 3.95 3.87 5pepA1 SER 296 HB3 0.03 0.02 -0.10 -0.04 3.93 3.83 5pepA1 GLY 297 H 0.02 0.13 -0.23 -0.55 8.43 7.81 5pepA1 GLY 297 HA2 0.02 0.07 0.24 -0.51 4.01 3.83 5pepA1 GLY 297 HA3 0.03 0.15 0.67 -0.51 4.01 4.36 5pepA1 GLU 298 H 0.03 0.17 0.12 -0.55 8.60 8.38 5pepA1 GLU 298 HA -0.02 0.13 0.46 -0.75 4.29 4.10 5pepA1 GLU 298 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.17 5pepA1 GLU 298 HB3 -0.01 0.02 0.17 -0.04 1.99 2.13 5pepA1 GLU 298 HG2 -0.17 -0.01 0.01 -0.04 2.34 2.12 5pepA1 GLU 298 HG3 -0.08 -0.04 -0.02 -0.04 2.34 2.15 5pepA1 LEU 299 H -0.03 0.58 0.28 -0.55 8.37 8.66 5pepA1 LEU 299 HA 0.09 0.07 0.40 -0.75 4.35 4.16 5pepA1 LEU 299 HB2 -0.05 0.21 0.16 -0.04 1.64 1.92 5pepA1 LEU 299 HB3 -0.06 -0.05 -0.17 -0.04 1.64 1.32 5pepA1 LEU 299 HG -0.02 -0.01 -0.15 -0.04 1.64 1.42 5pepA1 LEU 299 HD13 0.03 0.01 -0.19 -0.04 0.93 0.74 5pepA1 LEU 299 HD23 -0.21 -0.01 -0.10 -0.04 0.89 0.53 5pepA1 TRP 300 H 0.27 0.50 0.32 -0.55 7.97 8.52 5pepA1 TRP 300 HA 0.00 0.11 0.78 -0.75 4.62 4.75 5pepA1 TRP 300 HB2 -0.00 0.19 0.28 -0.04 3.23 3.65 5pepA1 TRP 300 HB3 0.03 0.02 0.09 -0.04 3.23 3.33 5pepA1 TRP 300 HD1 -0.01 0.14 0.08 -0.04 7.22 7.39 5pepA1 TRP 300 HE1 -0.02 -0.04 0.03 -0.04 10.20 10.13 5pepA1 TRP 300 HE3 0.13 0.16 -0.09 -0.04 7.59 7.74 5pepA1 TRP 300 HZ2 -0.05 -0.08 -0.02 -0.04 7.44 7.26 5pepA1 TRP 300 HZ3 0.06 0.02 -0.21 -0.04 7.13 6.97 5pepA1 TRP 300 HH2 -0.09 0.04 -0.22 -0.04 7.19 6.88 5pepA1 ILE 301 H 0.10 0.29 0.15 -0.55 8.25 8.24 5pepA1 ILE 301 HA 0.04 0.16 1.36 -0.75 4.18 4.99 5pepA1 ILE 301 HB 0.03 -0.08 0.17 -0.04 1.89 1.96 5pepA1 ILE 301 HG12 -0.06 -0.01 -0.12 -0.04 1.49 1.26 5pepA1 ILE 301 HG13 -0.02 -0.02 -0.45 -0.04 1.21 0.68 5pepA1 ILE 301 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 5pepA1 ILE 301 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.73 5pepA1 LEU 302 H -0.02 0.80 0.29 -0.55 8.37 8.89 5pepA1 LEU 302 HA -0.09 0.07 0.68 -0.75 4.35 4.25 5pepA1 LEU 302 HB2 -0.19 -0.03 0.19 -0.04 1.64 1.57 5pepA1 LEU 302 HB3 -0.57 0.03 0.04 -0.04 1.64 1.09 5pepA1 LEU 302 HG -0.21 -0.01 -0.13 -0.04 1.64 1.25 5pepA1 LEU 302 HD13 -0.91 0.01 -0.14 -0.04 0.93 -0.16 5pepA1 LEU 302 HD23 -0.37 -0.00 -0.25 -0.04 0.89 0.23 5pepA1 GLY 303 H 0.04 0.27 0.20 -0.55 8.43 8.40 5pepA1 GLY 303 HA2 0.06 0.42 0.56 -0.51 4.01 4.54 5pepA1 GLY 303 HA3 0.06 0.15 0.22 -0.51 4.01 3.92 5pepA1 ASP 304 H 0.06 0.54 0.32 -0.55 8.40 8.77 5pepA1 ASP 304 HA -0.02 -0.03 0.33 -0.75 4.63 4.15 5pepA1 ASP 304 HB2 0.12 0.21 0.16 -0.04 2.71 3.16 5pepA1 ASP 304 HB3 0.07 -0.02 0.04 -0.04 2.70 2.75 5pepA1 VAL 305 H 0.05 0.10 -0.38 -0.55 8.24 7.46 5pepA1 VAL 305 HA 0.01 0.14 0.42 -0.75 4.13 3.95 5pepA1 VAL 305 HB 0.03 -0.16 0.00 -0.04 2.12 1.95 5pepA1 VAL 305 HG13 -0.01 0.05 -0.25 -0.04 0.97 0.72 5pepA1 VAL 305 HG23 -0.02 0.06 0.15 -0.04 0.95 1.10 5pepA1 PHE 306 H 0.16 0.13 -0.25 -0.55 8.34 7.82 5pepA1 PHE 306 HA 0.01 0.09 0.40 -0.75 4.62 4.37 5pepA1 PHE 306 HB2 -0.18 -0.08 -0.01 -0.04 3.15 2.84 5pepA1 PHE 306 HB3 -0.09 0.10 -0.04 -0.04 3.06 3.00 5pepA1 PHE 306 HD2 -0.22 0.03 -0.18 -0.04 7.28 6.87 5pepA1 PHE 306 HE2 -0.34 0.02 -0.12 -0.04 7.38 6.91 5pepA1 PHE 306 HZ -0.76 -0.00 -0.12 -0.04 7.32 6.40 5pepA1 ILE 307 H 0.12 0.50 -0.10 -0.55 8.25 8.22 5pepA1 ILE 307 HA -0.06 0.11 0.38 -0.75 4.18 3.86 5pepA1 ILE 307 HB -0.05 -0.03 -0.04 -0.04 1.89 1.73 5pepA1 ILE 307 HG12 0.13 -0.03 -0.08 -0.04 1.49 1.47 5pepA1 ILE 307 HG13 0.15 0.23 -0.15 -0.04 1.21 1.40 5pepA1 ILE 307 HG23 -0.11 -0.01 -0.09 -0.04 0.93 0.68 5pepA1 ILE 307 HD13 0.06 -0.05 -0.27 -0.04 0.88 0.58 5pepA1 ARG 308 H -0.08 0.53 -0.34 -0.55 8.46 8.02 5pepA1 ARG 308 HA -0.21 0.04 0.31 -0.75 4.34 3.73 5pepA1 ARG 308 HB2 -0.06 0.22 0.11 -0.04 1.90 2.13 5pepA1 ARG 308 HB3 -0.08 -0.08 -0.12 -0.04 1.80 1.49 5pepA1 ARG 308 HG2 -0.10 0.09 -0.30 -0.04 1.67 1.32 5pepA1 ARG 308 HG3 -0.11 -0.09 -0.04 -0.04 1.67 1.40 5pepA1 ARG 308 HD2 -0.01 0.02 0.03 -0.04 3.22 3.22 5pepA1 ARG 308 HD3 0.04 -0.18 0.11 -0.04 3.22 3.15 5pepA1 GLN 309 H -0.19 0.30 -0.45 -0.55 8.47 7.58 5pepA1 GLN 309 HA -0.24 0.06 0.65 -0.75 4.36 4.08 5pepA1 GLN 309 HB2 -0.52 0.10 0.04 -0.04 2.15 1.73 5pepA1 GLN 309 HB3 -0.51 -0.08 0.12 -0.04 2.02 1.50 5pepA1 GLN 309 HG2 -0.13 0.03 -0.03 -0.04 2.40 2.22 5pepA1 GLN 309 HG3 -0.10 -0.05 0.05 -0.04 2.39 2.25 5pepA1 GLN 309 HE21 -0.07 -0.05 -0.09 -0.04 6.97 6.73 5pepA1 GLN 309 HE22 -0.07 0.03 -0.13 -0.04 7.69 7.48 5pepA1 TYR 310 H -0.19 0.38 -0.16 -0.55 8.29 7.77 5pepA1 TYR 310 HA -0.08 0.15 1.01 -0.75 4.56 4.89 5pepA1 TYR 310 HB2 -0.60 0.01 0.00 -0.04 3.06 2.43 5pepA1 TYR 310 HB3 -0.22 -0.08 -0.13 -0.04 2.98 2.51 5pepA1 TYR 310 HD2 -0.58 0.04 -0.20 -0.04 7.15 6.36 5pepA1 TYR 310 HE2 -0.11 0.01 -0.05 -0.04 6.85 6.66 5pepA1 TYR 311 H 0.17 0.58 0.21 -0.55 8.29 8.70 5pepA1 TYR 311 HA -0.02 0.11 0.64 -0.75 4.56 4.53 5pepA1 TYR 311 HB2 0.12 0.06 0.00 -0.04 3.06 3.20 5pepA1 TYR 311 HB3 0.02 0.04 0.03 -0.04 2.98 3.04 5pepA1 TYR 311 HD2 -0.14 0.01 -0.19 -0.04 7.15 6.79 5pepA1 TYR 311 HE2 -0.09 -0.06 -0.21 -0.04 6.85 6.45 5pepA1 THR 312 H -0.43 0.30 0.38 -0.55 8.28 7.98 5pepA1 THR 312 HA -0.50 0.34 0.98 -0.75 4.39 4.47 5pepA1 THR 312 HB -0.33 -0.11 0.10 -0.04 4.32 3.94 5pepA1 THR 312 HG23 -0.88 -0.01 -0.10 -0.04 1.22 0.18 5pepA1 VAL 313 H -0.69 0.80 0.41 -0.55 8.24 8.21 5pepA1 VAL 313 HA -0.44 0.17 1.03 -0.75 4.13 4.14 5pepA1 VAL 313 HB -0.62 0.01 0.25 -0.04 2.12 1.71 5pepA1 VAL 313 HG13 0.24 -0.01 -0.23 -0.04 0.97 0.93 5pepA1 VAL 313 HG23 -0.07 0.01 -0.14 -0.04 0.95 0.71 5pepA1 PHE 314 H -0.57 0.70 0.32 -0.55 8.34 8.24 5pepA1 PHE 314 HA -0.78 0.15 0.89 -0.75 4.62 4.13 5pepA1 PHE 314 HB2 -2.61 -0.02 0.26 -0.04 3.15 0.74 5pepA1 PHE 314 HB3 -1.91 0.02 0.08 -0.04 3.06 1.21 5pepA1 PHE 314 HD2 -2.18 0.03 -0.04 -0.04 7.28 5.04 5pepA1 PHE 314 HE2 -0.39 0.03 -0.03 -0.04 7.38 6.95 5pepA1 PHE 314 HZ -0.25 -0.01 -0.08 -0.04 7.32 6.94 5pepA1 ASP 315 H 0.11 0.72 0.25 -0.55 8.40 8.92 5pepA1 ASP 315 HA 0.07 0.07 0.87 -0.75 4.63 4.88 5pepA1 ASP 315 HB2 0.22 0.05 -0.02 -0.04 2.71 2.91 5pepA1 ASP 315 HB3 0.13 -0.00 0.18 -0.04 2.70 2.96 5pepA1 ARG 316 H 0.13 0.50 0.39 -0.55 8.46 8.92 5pepA1 ARG 316 HA 0.14 0.04 0.44 -0.75 4.34 4.20 5pepA1 ARG 316 HB2 -0.05 0.27 0.13 -0.04 1.90 2.21 5pepA1 ARG 316 HB3 -0.10 -0.01 0.06 -0.04 1.80 1.70 5pepA1 ARG 316 HG2 0.42 -0.03 -0.09 -0.04 1.67 1.93 5pepA1 ARG 316 HG3 0.35 -0.00 -0.08 -0.04 1.67 1.90 5pepA1 ARG 316 HD2 -0.43 -0.03 -0.05 -0.04 3.22 2.67 5pepA1 ARG 316 HD3 -0.18 0.03 -0.13 -0.04 3.22 2.89 5pepA1 ALA 317 H -0.06 0.05 -0.24 -0.55 8.40 7.60 5pepA1 ALA 317 HA -0.11 0.14 0.52 -0.75 4.34 4.14 5pepA1 ALA 317 HB3 -0.11 -0.02 0.04 -0.04 1.41 1.27 5pepA1 ASN 318 H -0.02 0.03 -0.11 -0.55 8.53 7.89 5pepA1 ASN 318 HA 0.00 0.20 0.62 -0.75 4.76 4.83 5pepA1 ASN 318 HB2 -0.07 -0.02 -0.07 -0.04 2.88 2.67 5pepA1 ASN 318 HB3 -0.05 0.04 0.06 -0.04 2.79 2.81 5pepA1 ASN 318 HD21 -0.05 0.00 -0.13 -0.04 7.03 6.81 5pepA1 ASN 318 HD22 -0.03 0.11 -0.13 -0.04 7.74 7.64 5pepA1 ASN 319 H 0.10 0.06 -0.41 -0.55 8.53 7.73 5pepA1 ASN 319 HA 0.26 0.07 0.34 -0.75 4.76 4.67 5pepA1 ASN 319 HB2 0.08 0.09 -0.11 -0.04 2.88 2.90 5pepA1 ASN 319 HB3 0.12 -0.07 0.15 -0.04 2.79 2.95 5pepA1 ASN 319 HD21 0.08 0.05 -0.05 -0.04 7.03 7.07 5pepA1 ASN 319 HD22 0.06 -0.01 -0.16 -0.04 7.74 7.59 5pepA1 LYS 320 H 0.26 0.30 0.09 -0.55 8.42 8.52 5pepA1 LYS 320 HA 0.24 0.21 0.85 -0.75 4.32 4.87 5pepA1 LYS 320 HB2 0.20 -0.14 -0.19 -0.04 1.87 1.70 5pepA1 LYS 320 HB3 0.31 0.00 -0.20 -0.04 1.79 1.86 5pepA1 LYS 320 HG2 0.12 0.00 -0.18 -0.04 1.46 1.36 5pepA1 LYS 320 HG3 0.08 0.28 -0.47 -0.04 1.46 1.31 5pepA1 LYS 320 HD2 -0.02 -0.08 -0.18 -0.04 1.69 1.37 5pepA1 LYS 320 HD3 0.15 -0.01 -0.30 -0.04 1.68 1.48 5pepA1 LYS 320 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.90 5pepA1 LYS 320 HE3 0.04 0.09 -0.06 -0.04 2.99 3.02 5pepA1 VAL 321 H 0.18 0.71 0.28 -0.55 8.24 8.87 5pepA1 VAL 321 HA -0.21 0.26 1.08 -0.75 4.13 4.51 5pepA1 VAL 321 HB -0.02 0.01 0.18 -0.04 2.12 2.26 5pepA1 VAL 321 HG13 -0.56 0.01 -0.12 -0.04 0.97 0.27 5pepA1 VAL 321 HG23 0.15 -0.01 -0.10 -0.04 0.95 0.95 5pepA1 GLY 322 H -0.49 0.63 0.39 -0.55 8.43 8.42 5pepA1 GLY 322 HA2 -0.80 0.38 1.08 -0.51 4.01 4.15 5pepA1 GLY 322 HA3 -2.15 -0.08 0.27 -0.51 4.01 1.54 5pepA1 LEU 323 H -0.48 0.68 0.39 -0.55 8.37 8.42 5pepA1 LEU 323 HA -0.27 0.39 0.99 -0.75 4.35 4.70 5pepA1 LEU 323 HB2 0.10 -0.02 0.01 -0.04 1.64 1.69 5pepA1 LEU 323 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 5pepA1 LEU 323 HG -0.27 -0.09 -0.49 -0.04 1.64 0.75 5pepA1 LEU 323 HD13 -0.38 -0.01 -0.13 -0.04 0.93 0.38 5pepA1 LEU 323 HD23 -0.20 0.02 -0.17 -0.04 0.89 0.51 5pepA1 ALA 324 H 0.02 0.37 0.17 -0.55 8.40 8.42 5pepA1 ALA 324 HA 0.01 0.10 0.49 -0.75 4.34 4.18 5pepA1 ALA 324 HB3 -0.21 0.05 -0.15 -0.04 1.41 1.05 5pepA1 PRO 325 HA -0.16 0.25 0.69 -0.51 4.44 4.71 5pepA1 PRO 325 HB2 -0.03 0.07 0.09 -0.04 2.28 2.37 5pepA1 PRO 325 HB3 -0.08 0.01 0.20 -0.04 2.02 2.11 5pepA1 PRO 325 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 5pepA1 PRO 325 HG3 0.05 -0.01 0.13 -0.04 2.03 2.16 5pepA1 PRO 325 HD2 0.05 0.33 0.30 -0.04 3.68 4.32 5pepA1 PRO 325 HD3 0.07 0.08 0.23 -0.04 3.65 3.99 5pepA1 VAL 326 H -0.12 0.41 0.27 -0.55 8.24 8.25 5pepA1 VAL 326 HA 0.10 0.27 0.63 -0.75 4.13 4.37 5pepA1 VAL 326 HB 0.15 0.01 0.17 -0.04 2.12 2.40 5pepA1 VAL 326 HG13 0.19 0.00 -0.14 -0.04 0.97 0.99 5pepA1 VAL 326 HG23 -0.02 0.03 0.03 -0.04 0.95 0.95 5pepA1 ALA 327 H -0.02 0.34 0.08 -0.55 8.40 8.26 5pepA1 ALA 327 HA -0.05 0.16 0.50 -0.75 4.34 4.19 5pepA1 ALA 327 HB3 -0.13 0.02 -0.15 -0.04 1.41 1.11