============================================================================= 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 -3.633 10.274 15.183 -99.200 -91.000 TYR 14 0.840 6.328 10.089 16.631 -99.200 -91.000 PHE 15 1.000 -1.267 12.604 20.641 -99.200 -91.000 PHE 27 1.000 -5.234 20.746 29.814 -99.200 -91.000 PHE 31 1.000 6.408 16.505 25.836 -99.200 -91.000 TRP 39 1.040 0.302 26.991 22.518 -99.200 -91.000 TRP6 39 1.020 -1.700 26.102 21.646 -99.200 -91.000 TYR 44 0.840 -10.348 32.640 30.852 -99.200 -91.000 HIS 53 0.900 -8.682 19.455 20.165 -99.200 -91.000 PHE 56 1.000 -5.576 25.515 33.892 -99.200 -91.000 PHE 64 1.000 -4.353 30.545 36.523 -99.200 -91.000 TYR 74 0.840 3.081 27.663 17.200 -99.200 -91.000 TYR 85 0.840 4.457 32.814 36.673 -99.200 -91.000 PHE 100 1.000 -0.729 27.214 32.137 -99.200 -91.000 PHE 110 1.000 -2.126 21.520 12.176 -99.200 -91.000 TYR 112 0.840 -13.428 20.480 14.441 -99.200 -91.000 TYR 113 0.840 -10.923 18.328 10.734 -99.200 -91.000 PHE 116 1.000 -1.294 18.624 18.123 -99.200 -91.000 TYR 124 0.840 19.478 26.875 22.589 -99.200 -91.000 PHE 136 1.000 15.852 20.284 30.008 -99.200 -91.000 TRP 140 1.040 20.069 24.000 34.276 -99.200 -91.000 TRP6 140 1.020 21.073 22.019 35.030 -99.200 -91.000 PHE 150 1.000 15.262 18.544 25.154 -99.200 -91.000 TYR 153 0.840 12.826 4.797 20.247 -99.200 -91.000 TYR 173 0.840 14.899 3.697 24.556 -99.200 -91.000 TYR 174 0.840 23.562 5.798 22.487 -99.200 -91.000 TRP 180 1.040 28.501 14.303 22.048 -99.200 -91.000 TRP6 180 1.020 26.475 14.795 23.138 -99.200 -91.000 TYR 188 0.840 13.817 27.892 14.568 -99.200 -91.000 TRP 189 1.040 17.038 22.278 20.580 -99.200 -91.000 TRP6 189 1.020 19.006 22.079 21.879 -99.200 -91.000 PHE 259 1.000 19.783 14.257 5.016 -99.200 -91.000 TYR 266 0.840 25.064 11.527 11.469 -99.200 -91.000 TYR 273 0.840 14.952 7.656 0.458 -99.200 -91.000 PHE 285 1.000 14.010 13.455 0.855 -99.200 -91.000 TRP 298 1.040 18.032 22.069 3.178 -99.200 -91.000 TRP6 298 1.020 17.344 20.216 1.892 -99.200 -91.000 PHE 304 1.000 18.683 12.921 10.495 -99.200 -91.000 TYR 308 0.840 20.702 8.473 11.935 -99.200 -91.000 TYR 309 0.840 18.551 8.192 22.660 -99.200 -91.000 PHE 312 1.000 16.860 17.595 20.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4pepA1 ILE 1 HA 0.13 0.07 0.30 -0.75 4.18 3.93 4pepA1 ILE 1 HB 0.11 -0.02 -0.19 -0.04 1.89 1.74 4pepA1 ILE 1 HG12 0.07 -0.03 -0.03 -0.04 1.49 1.45 4pepA1 ILE 1 HG13 0.07 0.03 -0.32 -0.04 1.21 0.94 4pepA1 ILE 1 HG23 0.10 0.02 -0.01 -0.04 0.93 1.00 4pepA1 ILE 1 HD13 0.08 -0.02 -0.16 -0.04 0.88 0.74 4pepA1 GLY 2 H 0.12 0.65 0.34 -0.55 8.43 9.00 4pepA1 GLY 2 HA2 0.07 0.31 0.87 -0.51 4.01 4.74 4pepA1 GLY 2 HA3 0.09 -0.06 0.38 -0.51 4.01 3.90 4pepA1 ASP 3 H 0.04 0.48 0.25 -0.55 8.40 8.63 4pepA1 ASP 3 HA 0.01 0.08 0.88 -0.75 4.63 4.86 4pepA1 ASP 3 HB2 0.05 0.04 -0.15 -0.04 2.71 2.61 4pepA1 ASP 3 HB3 0.04 0.04 0.01 -0.04 2.70 2.75 4pepA1 GLU 4 H -0.06 0.82 0.29 -0.55 8.60 9.10 4pepA1 GLU 4 HA -0.06 0.20 1.11 -0.75 4.29 4.78 4pepA1 GLU 4 HB2 -0.10 -0.09 -0.00 -0.04 2.09 1.85 4pepA1 GLU 4 HB3 -0.33 0.03 0.21 -0.04 1.99 1.86 4pepA1 GLU 4 HG2 -1.10 -0.07 -0.05 -0.04 2.34 1.09 4pepA1 GLU 4 HG3 -0.47 0.09 -0.20 -0.04 2.34 1.72 4pepA1 PRO 5 HA -0.05 0.20 0.65 -0.51 4.44 4.72 4pepA1 PRO 5 HB2 -0.03 -0.02 -0.07 -0.04 2.28 2.11 4pepA1 PRO 5 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 4pepA1 PRO 5 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 4pepA1 PRO 5 HG3 -0.00 0.05 0.03 -0.04 2.03 2.07 4pepA1 PRO 5 HD2 -0.03 0.03 0.31 -0.04 3.68 3.94 4pepA1 PRO 5 HD3 -0.02 0.37 0.21 -0.04 3.65 4.16 4pepA1 LEU 6 H -0.06 0.69 0.25 -0.55 8.37 8.71 4pepA1 LEU 6 HA -0.11 0.21 0.94 -0.75 4.35 4.64 4pepA1 LEU 6 HB2 -0.00 -0.07 -0.13 -0.04 1.64 1.39 4pepA1 LEU 6 HB3 0.00 -0.01 -0.17 -0.04 1.64 1.42 4pepA1 LEU 6 HG -0.20 0.04 -0.32 -0.04 1.64 1.12 4pepA1 LEU 6 HD13 -0.11 -0.00 -0.20 -0.04 0.93 0.58 4pepA1 LEU 6 HD23 -0.36 0.02 -0.35 -0.04 0.89 0.16 4pepA1 GLU 7 H -0.29 0.85 0.38 -0.55 8.60 9.00 4pepA1 GLU 7 HA -0.19 0.07 0.57 -0.75 4.29 3.99 4pepA1 GLU 7 HB2 -0.34 0.02 0.09 -0.04 2.09 1.82 4pepA1 GLU 7 HB3 -1.18 -0.01 0.11 -0.04 1.99 0.87 4pepA1 GLU 7 HG2 -0.32 -0.06 -0.43 -0.04 2.34 1.50 4pepA1 GLU 7 HG3 -0.17 -0.01 -0.00 -0.04 2.34 2.12 4pepA1 ASN 8 H -0.17 0.23 0.11 -0.55 8.53 8.15 4pepA1 ASN 8 HA -0.72 0.17 0.74 -0.75 4.76 4.19 4pepA1 ASN 8 HB2 -0.13 0.00 -0.02 -0.04 2.88 2.69 4pepA1 ASN 8 HB3 -0.13 0.12 0.02 -0.04 2.79 2.76 4pepA1 ASN 8 HD21 -0.03 -0.09 -0.18 -0.04 7.03 6.70 4pepA1 ASN 8 HD22 0.02 0.10 -0.33 -0.04 7.74 7.49 4pepA1 TYR 9 H -0.19 0.84 0.20 -0.55 8.29 8.59 4pepA1 TYR 9 HA -0.06 0.10 0.73 -0.75 4.56 4.57 4pepA1 TYR 9 HB2 0.15 0.01 -0.06 -0.04 3.06 3.11 4pepA1 TYR 9 HB3 0.16 0.00 0.14 -0.04 2.98 3.24 4pepA1 TYR 9 HD2 0.12 -0.04 -0.08 -0.04 7.15 7.11 4pepA1 TYR 9 HE2 0.05 0.02 -0.03 -0.04 6.85 6.85 4pepA1 LEU 10 H -0.30 0.27 0.15 -0.55 8.37 7.95 4pepA1 LEU 10 HA -0.14 0.07 0.28 -0.75 4.35 3.80 4pepA1 LEU 10 HB2 -0.08 0.05 -0.02 -0.04 1.64 1.55 4pepA1 LEU 10 HB3 -0.11 0.04 0.13 -0.04 1.64 1.66 4pepA1 LEU 10 HG -0.90 -0.10 -0.07 -0.04 1.64 0.52 4pepA1 LEU 10 HD13 -0.15 0.02 -0.04 -0.04 0.93 0.71 4pepA1 LEU 10 HD23 -0.25 0.02 0.05 -0.04 0.89 0.67 4pepA1 ASP 11 H -0.16 0.06 -0.48 -0.55 8.40 7.27 4pepA1 ASP 11 HA -0.13 -0.01 0.15 -0.75 4.63 3.89 4pepA1 ASP 11 HB2 0.01 0.14 -0.06 -0.04 2.71 2.76 4pepA1 ASP 11 HB3 0.05 0.06 0.18 -0.04 2.70 2.95 4pepA1 THR 12 H -0.02 0.56 -0.46 -0.55 8.28 7.81 4pepA1 THR 12 HA 0.12 0.21 1.08 -0.75 4.39 5.05 4pepA1 THR 12 HB 0.17 -0.01 -0.04 -0.04 4.32 4.40 4pepA1 THR 12 HG23 0.14 -0.04 -0.08 -0.04 1.22 1.20 4pepA1 GLU 13 H 0.08 0.41 0.22 -0.55 8.60 8.76 4pepA1 GLU 13 HA 0.22 0.25 0.83 -0.75 4.29 4.83 4pepA1 GLU 13 HB2 0.34 -0.03 -0.13 -0.04 2.09 2.23 4pepA1 GLU 13 HB3 0.20 0.04 0.06 -0.04 1.99 2.24 4pepA1 GLU 13 HG2 0.24 -0.04 -0.18 -0.04 2.34 2.33 4pepA1 GLU 13 HG3 0.13 -0.01 -0.04 -0.04 2.34 2.38 4pepA1 TYR 14 H 0.30 0.29 0.11 -0.55 8.29 8.44 4pepA1 TYR 14 HA -0.04 0.53 0.97 -0.75 4.56 5.26 4pepA1 TYR 14 HB2 -0.00 -0.01 0.10 -0.04 3.06 3.11 4pepA1 TYR 14 HB3 -0.06 0.01 -0.01 -0.04 2.98 2.88 4pepA1 TYR 14 HD2 -0.04 -0.01 -0.23 -0.04 7.15 6.83 4pepA1 TYR 14 HE2 -0.06 0.03 -0.17 -0.04 6.85 6.61 4pepA1 PHE 15 H -0.27 0.41 0.25 -0.55 8.34 8.17 4pepA1 PHE 15 HA 0.11 0.14 0.85 -0.75 4.62 4.97 4pepA1 PHE 15 HB2 0.06 0.04 -0.14 -0.04 3.15 3.07 4pepA1 PHE 15 HB3 -0.05 -0.03 -0.27 -0.04 3.06 2.67 4pepA1 PHE 15 HD2 0.06 -0.04 -0.33 -0.04 7.28 6.93 4pepA1 PHE 15 HE2 -0.01 0.02 -0.13 -0.04 7.38 7.22 4pepA1 PHE 15 HZ 0.02 0.04 -0.11 -0.04 7.32 7.23 4pepA1 GLY 16 H 0.40 0.57 0.36 -0.55 8.43 9.21 4pepA1 GLY 16 HA2 0.04 0.16 0.92 -0.51 4.01 4.62 4pepA1 GLY 16 HA3 0.03 0.12 0.37 -0.51 4.01 4.02 4pepA1 THR 17 H 0.09 0.21 0.26 -0.55 8.28 8.29 4pepA1 THR 17 HA 0.15 0.29 1.07 -0.75 4.39 5.14 4pepA1 THR 17 HB 0.06 -0.03 0.11 -0.04 4.32 4.42 4pepA1 THR 17 HG23 0.05 0.00 -0.09 -0.04 1.22 1.14 4pepA1 ILE 18 H 0.13 0.63 0.43 -0.55 8.25 8.88 4pepA1 ILE 18 HA 0.09 0.22 0.87 -0.75 4.18 4.60 4pepA1 ILE 18 HB 0.03 0.07 0.03 -0.04 1.89 1.98 4pepA1 ILE 18 HG12 0.08 0.00 -0.17 -0.04 1.49 1.37 4pepA1 ILE 18 HG13 0.13 -0.02 -0.24 -0.04 1.21 1.05 4pepA1 ILE 18 HG23 0.14 -0.03 -0.21 -0.04 0.93 0.79 4pepA1 ILE 18 HD13 -0.13 -0.01 -0.23 -0.04 0.88 0.47 4pepA1 GLY 19 H 0.05 0.44 0.36 -0.55 8.43 8.73 4pepA1 GLY 19 HA2 0.09 0.37 0.98 -0.51 4.01 4.94 4pepA1 GLY 19 HA3 0.06 -0.06 0.28 -0.51 4.01 3.77 4pepA1 ILE 20 H 0.20 0.59 0.33 -0.55 8.25 8.82 4pepA1 ILE 20 HA -0.07 0.28 0.98 -0.75 4.18 4.62 4pepA1 ILE 20 HB 0.00 -0.01 -0.02 -0.04 1.89 1.83 4pepA1 ILE 20 HG12 -0.30 0.08 -0.26 -0.04 1.49 0.96 4pepA1 ILE 20 HG13 -0.01 -0.02 -0.45 -0.04 1.21 0.69 4pepA1 ILE 20 HG23 -0.84 -0.00 -0.25 -0.04 0.93 -0.20 4pepA1 ILE 20 HD13 -0.87 -0.00 -0.25 -0.04 0.88 -0.28 4pepA1 GLY 21 H 0.08 0.62 0.21 -0.55 8.43 8.80 4pepA1 GLY 21 HA2 0.26 -0.11 0.30 -0.51 4.01 3.94 4pepA1 GLY 21 HA3 0.32 0.23 0.63 -0.51 4.01 4.68 4pepA1 THR 22 H 0.15 0.09 0.10 -0.55 8.28 8.07 4pepA1 THR 22 HA 0.07 0.09 0.65 -0.75 4.39 4.45 4pepA1 THR 22 HB 0.08 -0.19 0.20 -0.04 4.32 4.38 4pepA1 THR 22 HG23 0.05 0.04 -0.05 -0.04 1.22 1.21 4pepA1 PRO 23 HA 0.04 0.01 0.33 -0.51 4.44 4.32 4pepA1 PRO 23 HB2 0.02 0.07 0.01 -0.04 2.28 2.34 4pepA1 PRO 23 HB3 0.02 -0.00 0.10 -0.04 2.02 2.11 4pepA1 PRO 23 HG2 0.02 0.07 -0.03 -0.04 2.03 2.04 4pepA1 PRO 23 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 4pepA1 PRO 23 HD2 0.03 0.37 0.51 -0.04 3.68 4.54 4pepA1 PRO 23 HD3 0.03 0.05 0.25 -0.04 3.65 3.93 4pepA1 ALA 24 H 0.04 0.06 0.01 -0.55 8.40 7.96 4pepA1 ALA 24 HA 0.11 0.14 0.05 -0.75 4.34 3.89 4pepA1 ALA 24 HB3 0.05 -0.01 -0.05 -0.04 1.41 1.36 4pepA1 GLN 25 H 0.17 0.51 0.26 -0.55 8.47 8.86 4pepA1 GLN 25 HA -0.04 0.08 0.66 -0.75 4.36 4.32 4pepA1 GLN 25 HB2 0.51 -0.04 0.11 -0.04 2.15 2.69 4pepA1 GLN 25 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 4pepA1 GLN 25 HG2 0.02 0.05 -0.06 -0.04 2.40 2.37 4pepA1 GLN 25 HG3 0.17 0.13 0.04 -0.04 2.39 2.68 4pepA1 GLN 25 HE21 -0.65 0.32 0.08 -0.04 6.97 6.69 4pepA1 GLN 25 HE22 -0.16 0.02 -0.12 -0.04 7.69 7.39 4pepA1 ASP 26 H -0.24 0.14 0.12 -0.55 8.40 7.87 4pepA1 ASP 26 HA -0.09 0.32 1.04 -0.75 4.63 5.14 4pepA1 ASP 26 HB2 -0.14 -0.03 0.07 -0.04 2.71 2.57 4pepA1 ASP 26 HB3 -0.07 0.01 -0.00 -0.04 2.70 2.60 4pepA1 PHE 27 H 0.06 0.61 0.40 -0.55 8.34 8.85 4pepA1 PHE 27 HA 0.03 0.19 0.82 -0.75 4.62 4.92 4pepA1 PHE 27 HB2 -0.03 -0.04 -0.16 -0.04 3.15 2.87 4pepA1 PHE 27 HB3 -0.02 0.02 -0.05 -0.04 3.06 2.96 4pepA1 PHE 27 HD2 0.01 0.03 -0.15 -0.04 7.28 7.13 4pepA1 PHE 27 HE2 0.17 0.04 -0.39 -0.04 7.38 7.16 4pepA1 PHE 27 HZ 0.32 -0.09 -0.31 -0.04 7.32 7.19 4pepA1 THR 28 H 0.17 0.19 0.26 -0.55 8.28 8.35 4pepA1 THR 28 HA 0.20 0.35 0.94 -0.75 4.39 5.12 4pepA1 THR 28 HB 0.43 0.00 -0.05 -0.04 4.32 4.66 4pepA1 THR 28 HG23 0.22 0.01 -0.13 -0.04 1.22 1.28 4pepA1 VAL 29 H 0.19 0.76 0.35 -0.55 8.24 8.99 4pepA1 VAL 29 HA -0.12 0.24 0.84 -0.75 4.13 4.35 4pepA1 VAL 29 HB -0.34 -0.08 -0.33 -0.04 2.12 1.33 4pepA1 VAL 29 HG13 -0.18 -0.02 -0.44 -0.04 0.97 0.29 4pepA1 VAL 29 HG23 -0.27 0.02 -0.27 -0.04 0.95 0.39 4pepA1 ILE 30 H -0.41 0.47 0.34 -0.55 8.25 8.10 4pepA1 ILE 30 HA -0.01 0.26 0.82 -0.75 4.18 4.49 4pepA1 ILE 30 HB -0.51 -0.06 0.09 -0.04 1.89 1.37 4pepA1 ILE 30 HG12 -1.53 -0.04 0.02 -0.04 1.49 -0.10 4pepA1 ILE 30 HG13 -1.94 0.01 -0.01 -0.04 1.21 -0.76 4pepA1 ILE 30 HG23 -0.11 0.05 -0.19 -0.04 0.93 0.64 4pepA1 ILE 30 HD13 -0.28 0.05 -0.12 -0.04 0.88 0.49 4pepA1 PHE 31 H 0.22 0.34 0.12 -0.55 8.34 8.46 4pepA1 PHE 31 HA -0.11 0.19 0.55 -0.75 4.62 4.50 4pepA1 PHE 31 HB2 -0.06 0.02 0.11 -0.04 3.15 3.18 4pepA1 PHE 31 HB3 -0.10 -0.01 0.04 -0.04 3.06 2.96 4pepA1 PHE 31 HD2 -0.09 0.00 -0.08 -0.04 7.28 7.08 4pepA1 PHE 31 HE2 -0.04 -0.00 -0.13 -0.04 7.38 7.16 4pepA1 PHE 31 HZ -0.03 0.01 -0.12 -0.04 7.32 7.13 4pepA1 ASP 32 H -0.14 0.57 0.08 -0.55 8.40 8.37 4pepA1 ASP 32 HA 0.00 -0.02 0.77 -0.75 4.63 4.63 4pepA1 ASP 32 HB2 -0.08 0.09 -0.16 -0.04 2.71 2.52 4pepA1 ASP 32 HB3 -0.04 0.08 -0.02 -0.04 2.70 2.68 4pepA1 THR 33 H 0.00 0.11 0.21 -0.55 8.28 8.05 4pepA1 THR 33 HA 0.10 0.13 0.47 -0.75 4.39 4.34 4pepA1 THR 33 HB -0.19 0.09 0.20 -0.04 4.32 4.38 4pepA1 THR 33 HG23 -0.64 0.04 -0.01 -0.04 1.22 0.57 4pepA1 GLY 34 H 0.12 -0.08 -0.83 -0.55 8.43 7.10 4pepA1 GLY 34 HA2 0.35 0.16 0.56 -0.51 4.01 4.56 4pepA1 GLY 34 HA3 0.19 -0.04 0.18 -0.51 4.01 3.84 4pepA1 SER 35 H 0.15 0.38 -0.05 -0.55 8.46 8.39 4pepA1 SER 35 HA 0.12 0.21 0.60 -0.75 4.49 4.67 4pepA1 SER 35 HB2 0.24 -0.05 0.14 -0.04 3.95 4.24 4pepA1 SER 35 HB3 0.31 0.08 -0.29 -0.04 3.93 3.99 4pepA1 SER 36 H 0.07 0.14 0.10 -0.55 8.46 8.22 4pepA1 SER 36 HA 0.04 0.11 0.59 -0.75 4.49 4.48 4pepA1 SER 36 HB2 0.01 0.01 -0.35 -0.04 3.95 3.57 4pepA1 SER 36 HB3 0.02 0.09 -0.21 -0.04 3.93 3.79 4pepA1 ASN 37 H 0.12 -0.03 0.10 -0.55 8.53 8.17 4pepA1 ASN 37 HA 0.07 0.29 0.68 -0.75 4.76 5.05 4pepA1 ASN 37 HB2 0.29 -0.06 -0.06 -0.04 2.88 3.01 4pepA1 ASN 37 HB3 0.20 0.12 -0.06 -0.04 2.79 3.01 4pepA1 ASN 37 HD21 0.00 0.25 0.03 -0.04 7.03 7.27 4pepA1 ASN 37 HD22 0.04 0.07 -0.05 -0.04 7.74 7.75 4pepA1 LEU 38 H 0.09 0.29 0.19 -0.55 8.37 8.40 4pepA1 LEU 38 HA -0.11 0.26 1.07 -0.75 4.35 4.82 4pepA1 LEU 38 HB2 -0.07 -0.07 0.07 -0.04 1.64 1.53 4pepA1 LEU 38 HB3 0.04 0.11 0.20 -0.04 1.64 1.95 4pepA1 LEU 38 HG 0.06 -0.05 -0.32 -0.04 1.64 1.28 4pepA1 LEU 38 HD13 -0.22 0.02 -0.10 -0.04 0.93 0.59 4pepA1 LEU 38 HD23 -0.13 0.02 -0.14 -0.04 0.89 0.61 4pepA1 TRP 39 H -0.37 0.58 0.32 -0.55 7.97 7.96 4pepA1 TRP 39 HA 0.06 0.16 0.66 -0.75 4.62 4.75 4pepA1 TRP 39 HB2 0.01 0.07 -0.06 -0.04 3.23 3.20 4pepA1 TRP 39 HB3 0.02 -0.00 -0.14 -0.04 3.23 3.06 4pepA1 TRP 39 HD1 0.10 -0.05 -0.37 -0.04 7.22 6.86 4pepA1 TRP 39 HE1 0.26 -0.04 -0.18 -0.04 10.20 10.20 4pepA1 TRP 39 HE3 0.00 0.09 -0.49 -0.04 7.59 7.16 4pepA1 TRP 39 HZ2 -0.03 -0.03 -0.19 -0.04 7.44 7.15 4pepA1 TRP 39 HZ3 -0.01 0.09 -0.15 -0.04 7.13 7.02 4pepA1 TRP 39 HH2 0.01 0.05 -0.14 -0.04 7.19 7.07 4pepA1 VAL 40 H 0.28 0.61 0.25 -0.55 8.24 8.83 4pepA1 VAL 40 HA -0.12 0.15 0.56 -0.75 4.13 3.96 4pepA1 VAL 40 HB -0.61 0.12 0.05 -0.04 2.12 1.63 4pepA1 VAL 40 HG13 -0.43 -0.03 -0.33 -0.04 0.97 0.14 4pepA1 VAL 40 HG23 -0.51 0.04 -0.13 -0.04 0.95 0.31 4pepA1 PRO 41 HA 0.20 -0.05 0.41 -0.51 4.44 4.50 4pepA1 PRO 41 HB2 0.19 0.10 -0.11 -0.04 2.28 2.43 4pepA1 PRO 41 HB3 0.16 -0.02 0.02 -0.04 2.02 2.14 4pepA1 PRO 41 HG2 0.18 0.15 0.04 -0.04 2.03 2.35 4pepA1 PRO 41 HG3 0.15 0.10 0.07 -0.04 2.03 2.31 4pepA1 PRO 41 HD2 0.06 0.11 0.16 -0.04 3.68 3.97 4pepA1 PRO 41 HD3 0.02 0.21 0.03 -0.04 3.65 3.87 4pepA1 SER 42 H 0.11 0.27 0.29 -0.55 8.46 8.58 4pepA1 SER 42 HA 0.09 0.21 0.85 -0.75 4.49 4.88 4pepA1 SER 42 HB2 0.01 0.10 0.19 -0.04 3.95 4.21 4pepA1 SER 42 HB3 0.12 -0.05 -0.07 -0.04 3.93 3.89 4pepA1 VAL 43 H -0.21 0.49 0.22 -0.55 8.24 8.19 4pepA1 VAL 43 HA -0.06 0.12 0.44 -0.75 4.13 3.88 4pepA1 VAL 43 HB -0.29 0.15 0.25 -0.04 2.12 2.19 4pepA1 VAL 43 HG13 -0.62 -0.03 -0.01 -0.04 0.97 0.27 4pepA1 VAL 43 HG23 -0.10 0.00 0.04 -0.04 0.95 0.85 4pepA1 TYR 44 H -0.29 -0.01 -0.41 -0.55 8.29 7.02 4pepA1 TYR 44 HA 0.01 0.11 0.55 -0.75 4.56 4.48 4pepA1 TYR 44 HB2 0.02 0.13 -0.02 -0.04 3.06 3.16 4pepA1 TYR 44 HB3 0.01 -0.04 0.10 -0.04 2.98 3.01 4pepA1 TYR 44 HD2 0.02 0.06 -0.06 -0.04 7.15 7.13 4pepA1 TYR 44 HE2 0.01 0.01 -0.03 -0.04 6.85 6.81 4pepA1 CYS 45 H 0.07 0.55 -0.25 -0.55 8.50 8.32 4pepA1 CYS 45 HA 0.07 0.26 0.94 -0.75 4.58 5.10 4pepA1 CYS 45 HB2 0.07 0.02 -0.40 -0.04 2.97 2.62 4pepA1 CYS 45 HB3 0.08 0.15 0.11 -0.04 2.97 3.26 4pepA1 SER 46 H 0.04 0.21 0.26 -0.55 8.46 8.42 4pepA1 SER 46 HA 0.04 0.25 0.70 -0.75 4.49 4.72 4pepA1 SER 46 HB2 0.03 0.03 0.10 -0.04 3.95 4.08 4pepA1 SER 46 HB3 0.02 -0.07 0.01 -0.04 3.93 3.85 4pepA1 SER 47 H 0.04 0.03 0.00 -0.55 8.46 7.98 4pepA1 SER 47 HA 0.02 0.06 0.31 -0.75 4.49 4.13 4pepA1 SER 47 HB2 0.05 0.01 -0.04 -0.04 3.95 3.93 4pepA1 SER 47 HB3 0.03 0.04 0.09 -0.04 3.93 4.04 4pepA1 LEU 48 H 0.02 0.08 0.18 -0.55 8.37 8.11 4pepA1 LEU 48 HA 0.07 0.18 0.54 -0.75 4.35 4.39 4pepA1 LEU 48 HB2 -0.04 -0.04 0.18 -0.04 1.64 1.70 4pepA1 LEU 48 HB3 -0.06 0.01 0.10 -0.04 1.64 1.64 4pepA1 LEU 48 HG 0.02 0.06 0.04 -0.04 1.64 1.71 4pepA1 LEU 48 HD13 -0.02 0.02 0.03 -0.04 0.93 0.91 4pepA1 LEU 48 HD23 -0.42 -0.01 -0.00 -0.04 0.89 0.42 4pepA1 ALA 49 H 0.11 0.13 -0.07 -0.55 8.40 8.02 4pepA1 ALA 49 HA 0.23 0.15 0.30 -0.75 4.34 4.27 4pepA1 ALA 49 HB3 0.07 0.02 -0.17 -0.04 1.41 1.29 4pepA1 CYS 50 H 0.10 0.10 -0.71 -0.55 8.50 7.45 4pepA1 CYS 50 HA 0.14 0.12 0.39 -0.75 4.58 4.48 4pepA1 CYS 50 HB2 0.07 0.20 -0.26 -0.04 2.97 2.94 4pepA1 CYS 50 HB3 0.08 0.13 -0.06 -0.04 2.97 3.08 4pepA1 SER 51 H 0.10 0.33 -0.39 -0.55 8.46 7.95 4pepA1 SER 51 HA 0.04 0.12 0.63 -0.75 4.49 4.52 4pepA1 SER 51 HB2 0.04 -0.08 0.14 -0.04 3.95 4.01 4pepA1 SER 51 HB3 0.05 0.01 0.05 -0.04 3.93 4.00 4pepA1 ASP 52 H 0.02 0.28 -0.44 -0.55 8.40 7.72 4pepA1 ASP 52 HA -0.16 0.11 0.72 -0.75 4.63 4.54 4pepA1 ASP 52 HB2 -0.37 -0.05 0.16 -0.04 2.71 2.40 4pepA1 ASP 52 HB3 -0.20 -0.06 -0.12 -0.04 2.70 2.28 4pepA1 HIS 53 H 0.01 0.33 -0.25 -0.55 8.41 7.95 4pepA1 HIS 53 HA -0.06 0.10 0.63 -0.75 4.63 4.55 4pepA1 HIS 53 HB2 0.01 -0.02 -0.00 -0.04 3.26 3.21 4pepA1 HIS 53 HB3 0.02 -0.08 0.07 -0.04 3.20 3.17 4pepA1 HIS 53 HD2 -0.15 -0.24 -0.21 -0.04 6.97 6.32 4pepA1 HIS 53 HE1 -0.33 0.07 -0.02 -0.04 7.75 7.43 4pepA1 ASN 54 H 0.13 0.07 0.11 -0.55 8.53 8.30 4pepA1 ASN 54 HA 0.05 0.04 0.41 -0.75 4.76 4.50 4pepA1 ASN 54 HB2 0.02 -0.04 0.06 -0.04 2.88 2.88 4pepA1 ASN 54 HB3 -0.14 0.03 0.02 -0.04 2.79 2.66 4pepA1 ASN 54 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 4pepA1 ASN 54 HD22 0.07 -0.11 0.14 -0.04 7.74 7.80 4pepA1 GLN 55 H 0.11 0.14 0.13 -0.55 8.47 8.31 4pepA1 GLN 55 HA 0.28 0.20 0.57 -0.75 4.36 4.66 4pepA1 GLN 55 HB2 0.06 -0.04 -0.05 -0.04 2.15 2.08 4pepA1 GLN 55 HB3 0.06 -0.15 -0.47 -0.04 2.02 1.42 4pepA1 GLN 55 HG2 0.11 -0.10 -0.24 -0.04 2.40 2.14 4pepA1 GLN 55 HG3 0.10 0.18 -0.18 -0.04 2.39 2.46 4pepA1 GLN 55 HE21 0.04 0.08 0.00 -0.04 6.97 7.05 4pepA1 GLN 55 HE22 0.06 -0.01 -0.03 -0.04 7.69 7.67 4pepA1 PHE 56 H 0.34 0.71 0.21 -0.55 8.34 9.05 4pepA1 PHE 56 HA 0.39 0.05 0.41 -0.75 4.62 4.72 4pepA1 PHE 56 HB2 -0.10 0.07 0.03 -0.04 3.15 3.11 4pepA1 PHE 56 HB3 0.02 -0.05 0.13 -0.04 3.06 3.12 4pepA1 PHE 56 HD2 0.17 -0.01 -0.15 -0.04 7.28 7.25 4pepA1 PHE 56 HE2 -0.16 0.08 -0.21 -0.04 7.38 7.04 4pepA1 PHE 56 HZ 0.22 -0.06 -0.16 -0.04 7.32 7.27 4pepA1 ASN 57 H -0.53 0.25 0.12 -0.55 8.53 7.83 4pepA1 ASN 57 HA -0.38 0.11 0.76 -0.75 4.76 4.49 4pepA1 ASN 57 HB2 -0.18 0.12 0.02 -0.04 2.88 2.80 4pepA1 ASN 57 HB3 -0.23 0.04 0.19 -0.04 2.79 2.75 4pepA1 ASN 57 HD21 -0.09 0.02 -0.01 -0.04 7.03 6.91 4pepA1 ASN 57 HD22 -0.10 0.06 0.02 -0.04 7.74 7.67 4pepA1 PRO 58 HA -0.78 0.07 0.38 -0.51 4.44 3.60 4pepA1 PRO 58 HB2 -0.54 0.09 -0.13 -0.04 2.28 1.66 4pepA1 PRO 58 HB3 -1.64 0.04 0.02 -0.04 2.02 0.41 4pepA1 PRO 58 HG2 -0.17 0.05 0.02 -0.04 2.03 1.89 4pepA1 PRO 58 HG3 -0.21 0.07 0.02 -0.04 2.03 1.86 4pepA1 PRO 58 HD2 -0.43 0.09 0.25 -0.04 3.68 3.55 4pepA1 PRO 58 HD3 -0.39 0.23 -0.03 -0.04 3.65 3.42 4pepA1 ASP 59 H -0.25 0.05 -0.39 -0.55 8.40 7.26 4pepA1 ASP 59 HA -0.03 0.16 0.53 -0.75 4.63 4.53 4pepA1 ASP 59 HB2 -0.03 0.02 0.06 -0.04 2.71 2.72 4pepA1 ASP 59 HB3 -0.11 -0.07 0.05 -0.04 2.70 2.53 4pepA1 ASP 60 H -0.21 0.31 -0.32 -0.55 8.40 7.63 4pepA1 ASP 60 HA -0.05 0.13 0.61 -0.75 4.63 4.57 4pepA1 ASP 60 HB2 -0.21 0.24 0.13 -0.04 2.71 2.83 4pepA1 ASP 60 HB3 -0.08 0.02 0.04 -0.04 2.70 2.64 4pepA1 SER 61 H -0.04 0.25 -0.32 -0.55 8.46 7.80 4pepA1 SER 61 HA 0.08 0.35 0.88 -0.75 4.49 5.05 4pepA1 SER 61 HB2 0.14 0.08 0.03 -0.04 3.95 4.16 4pepA1 SER 61 HB3 0.27 0.10 0.13 -0.04 3.93 4.39 4pepA1 SER 62 H 0.10 0.40 0.35 -0.55 8.46 8.76 4pepA1 SER 62 HA 0.09 0.17 0.66 -0.75 4.49 4.65 4pepA1 SER 62 HB2 0.05 -0.00 0.12 -0.04 3.95 4.08 4pepA1 SER 62 HB3 0.05 0.12 0.11 -0.04 3.93 4.18 4pepA1 THR 63 H 0.16 -0.09 0.04 -0.55 8.28 7.84 4pepA1 THR 63 HA 0.10 0.33 0.94 -0.75 4.39 5.00 4pepA1 THR 63 HB 0.10 -0.02 0.12 -0.04 4.32 4.47 4pepA1 THR 63 HG23 0.07 0.02 -0.09 -0.04 1.22 1.18 4pepA1 PHE 64 H 0.32 0.08 -0.27 -0.55 8.34 7.92 4pepA1 PHE 64 HA 0.23 0.21 0.64 -0.75 4.62 4.95 4pepA1 PHE 64 HB2 0.28 -0.14 0.10 -0.04 3.15 3.36 4pepA1 PHE 64 HB3 0.16 0.16 0.07 -0.04 3.06 3.40 4pepA1 PHE 64 HD2 0.31 -0.01 -0.15 -0.04 7.28 7.39 4pepA1 PHE 64 HE2 0.12 -0.02 -0.14 -0.04 7.38 7.30 4pepA1 PHE 64 HZ 0.11 0.03 -0.09 -0.04 7.32 7.33 4pepA1 GLU 65 H -0.61 0.61 0.31 -0.55 8.60 8.37 4pepA1 GLU 65 HA -0.15 0.15 0.89 -0.75 4.29 4.42 4pepA1 GLU 65 HB2 -0.08 -0.07 0.13 -0.04 2.09 2.02 4pepA1 GLU 65 HB3 -0.10 0.07 -0.01 -0.04 1.99 1.91 4pepA1 GLU 65 HG2 -0.05 0.03 -0.04 -0.04 2.34 2.24 4pepA1 GLU 65 HG3 -0.03 0.04 -0.55 -0.04 2.34 1.76 4pepA1 ALA 66 H -0.08 0.10 0.11 -0.55 8.40 7.98 4pepA1 ALA 66 HA -0.17 0.09 0.62 -0.75 4.34 4.12 4pepA1 ALA 66 HB3 0.14 0.01 0.07 -0.04 1.41 1.59 4pepA1 THR 67 H 0.02 0.40 0.19 -0.55 8.28 8.35 4pepA1 THR 67 HA 0.02 0.17 0.70 -0.75 4.39 4.53 4pepA1 THR 67 HB 0.04 -0.02 0.08 -0.04 4.32 4.38 4pepA1 THR 67 HG23 0.09 -0.00 -0.30 -0.04 1.22 0.97 4pepA1 GLN 69 HA -0.02 -0.08 0.34 -0.75 4.36 3.85 4pepA1 GLN 69 HB2 -0.04 -0.06 0.03 -0.04 2.15 2.03 4pepA1 GLN 69 HB3 -0.03 0.09 0.02 -0.04 2.02 2.06 4pepA1 GLN 69 HG2 -0.01 0.01 0.08 -0.04 2.40 2.44 4pepA1 GLN 69 HG3 -0.00 -0.05 0.12 -0.04 2.39 2.41 4pepA1 GLN 69 HE21 0.05 0.03 -0.02 -0.04 6.97 6.98 4pepA1 GLN 69 HE22 0.04 -0.03 0.02 -0.04 7.69 7.67 4pepA1 GLU 70 H -0.03 0.06 0.20 -0.55 8.60 8.27 4pepA1 GLU 70 HA -0.04 0.21 0.86 -0.75 4.29 4.56 4pepA1 GLU 70 HB2 -0.05 0.01 0.17 -0.04 2.09 2.19 4pepA1 GLU 70 HB3 -0.04 0.01 0.13 -0.04 1.99 2.05 4pepA1 GLU 70 HG2 -0.03 0.00 0.05 -0.04 2.34 2.32 4pepA1 GLU 70 HG3 -0.03 -0.04 0.13 -0.04 2.34 2.35 4pepA1 LEU 71 H -0.06 0.68 0.37 -0.55 8.37 8.81 4pepA1 LEU 71 HA -0.07 0.07 0.71 -0.75 4.35 4.31 4pepA1 LEU 71 HB2 -0.06 0.11 -0.32 -0.04 1.64 1.32 4pepA1 LEU 71 HB3 -0.08 -0.01 -0.32 -0.04 1.64 1.19 4pepA1 LEU 71 HG -0.13 -0.04 -0.44 -0.04 1.64 0.99 4pepA1 LEU 71 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.64 4pepA1 LEU 71 HD23 -0.05 -0.00 -0.27 -0.04 0.89 0.52 4pepA1 SER 72 H -0.09 0.26 0.07 -0.55 8.46 8.15 4pepA1 SER 72 HA -0.12 0.25 0.88 -0.75 4.49 4.75 4pepA1 SER 72 HB2 -0.07 0.03 -0.04 -0.04 3.95 3.83 4pepA1 SER 72 HB3 -0.07 -0.02 0.06 -0.04 3.93 3.86 4pepA1 ILE 73 H -0.17 0.65 0.30 -0.55 8.25 8.48 4pepA1 ILE 73 HA -0.19 0.10 0.82 -0.75 4.18 4.16 4pepA1 ILE 73 HB -0.19 0.11 0.06 -0.04 1.89 1.83 4pepA1 ILE 73 HG12 -0.95 -0.05 -0.16 -0.04 1.49 0.29 4pepA1 ILE 73 HG13 -0.80 0.07 -0.34 -0.04 1.21 0.09 4pepA1 ILE 73 HG23 -0.14 -0.02 -0.20 -0.04 0.93 0.53 4pepA1 ILE 73 HD13 -0.31 -0.01 0.05 -0.04 0.88 0.57 4pepA1 THR 74 H -0.22 0.24 0.18 -0.55 8.28 7.93 4pepA1 THR 74 HA -0.06 0.16 1.09 -0.75 4.39 4.83 4pepA1 THR 74 HB -0.03 0.13 -0.04 -0.04 4.32 4.34 4pepA1 THR 74 HG23 -0.05 -0.02 -0.10 -0.04 1.22 1.02 4pepA1 TYR 75 H 0.16 1.17 0.46 -0.55 8.29 9.53 4pepA1 TYR 75 HA 0.03 0.20 0.86 -0.75 4.56 4.89 4pepA1 TYR 75 HB2 0.00 -0.03 0.03 -0.04 3.06 3.02 4pepA1 TYR 75 HB3 0.03 -0.09 0.13 -0.04 2.98 3.00 4pepA1 TYR 75 HD2 0.07 0.06 -0.14 -0.04 7.15 7.09 4pepA1 TYR 75 HE2 0.11 -0.01 -0.17 -0.04 6.85 6.74 4pepA1 GLY 76 H 0.16 0.17 0.14 -0.55 8.43 8.35 4pepA1 GLY 76 HA2 0.03 0.13 0.35 -0.51 4.01 4.01 4pepA1 GLY 76 HA3 0.03 0.04 0.30 -0.51 4.01 3.87 4pepA1 THR 77 H 0.01 -0.06 -0.46 -0.55 8.28 7.22 4pepA1 THR 77 HA -0.17 0.23 0.83 -0.75 4.39 4.53 4pepA1 THR 77 HB -1.07 0.00 0.04 -0.04 4.32 3.25 4pepA1 THR 77 HG23 -0.29 -0.00 -0.12 -0.04 1.22 0.76 4pepA1 GLY 78 H 0.04 0.35 -0.08 -0.55 8.43 8.18 4pepA1 GLY 78 HA2 0.01 0.05 0.29 -0.51 4.01 3.85 4pepA1 GLY 78 HA3 0.02 0.16 0.60 -0.51 4.01 4.28 4pepA1 SER 79 H 0.03 0.22 0.21 -0.55 8.46 8.36 4pepA1 SER 79 HA 0.03 0.23 1.10 -0.75 4.49 5.10 4pepA1 SER 79 HB2 -0.02 -0.04 0.01 -0.04 3.95 3.86 4pepA1 SER 79 HB3 -0.05 0.03 -0.04 -0.04 3.93 3.83 4pepA1 MET 80 H -0.11 0.57 0.41 -0.55 8.47 8.79 4pepA1 MET 80 HA -0.19 0.22 0.77 -0.75 4.52 4.57 4pepA1 MET 80 HB2 -0.65 0.08 0.15 -0.04 2.15 1.68 4pepA1 MET 80 HB3 -0.43 0.05 -0.19 -0.04 2.03 1.42 4pepA1 MET 80 HG2 -1.27 -0.01 -0.18 -0.04 2.63 1.13 4pepA1 MET 80 HG3 -0.35 -0.02 -0.03 -0.04 2.56 2.12 4pepA1 MET 80 HE3 -0.63 0.04 -0.27 -0.04 2.10 1.20 4pepA1 THR 81 H -0.18 0.57 0.45 -0.55 8.28 8.57 4pepA1 THR 81 HA -0.13 0.34 0.94 -0.75 4.39 4.78 4pepA1 THR 81 HB -0.08 -0.10 0.16 -0.04 4.32 4.26 4pepA1 THR 81 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.10 4pepA1 GLY 82 H -0.09 0.66 0.43 -0.55 8.43 8.88 4pepA1 GLY 82 HA2 -0.03 -0.01 0.46 -0.51 4.01 3.93 4pepA1 GLY 82 HA3 -0.06 0.20 0.54 -0.51 4.01 4.19 4pepA1 ILE 83 H 0.00 0.47 0.35 -0.55 8.25 8.52 4pepA1 ILE 83 HA -0.04 0.20 1.29 -0.75 4.18 4.87 4pepA1 ILE 83 HB 0.01 0.17 0.01 -0.04 1.89 2.04 4pepA1 ILE 83 HG12 -0.04 -0.00 -0.01 -0.04 1.49 1.39 4pepA1 ILE 83 HG13 0.03 -0.14 0.07 -0.04 1.21 1.13 4pepA1 ILE 83 HG23 -0.03 0.07 0.15 -0.04 0.93 1.08 4pepA1 ILE 83 HD13 0.15 -0.01 -0.01 -0.04 0.88 0.96 4pepA1 LEU 84 H -0.06 0.64 0.24 -0.55 8.37 8.64 4pepA1 LEU 84 HA -0.20 0.16 0.70 -0.75 4.35 4.26 4pepA1 LEU 84 HB2 -0.10 0.05 -0.02 -0.04 1.64 1.53 4pepA1 LEU 84 HB3 -0.20 0.00 -0.02 -0.04 1.64 1.38 4pepA1 LEU 84 HG -0.08 0.05 -0.30 -0.04 1.64 1.27 4pepA1 LEU 84 HD13 -0.07 -0.01 -0.13 -0.04 0.93 0.68 4pepA1 LEU 84 HD23 -0.10 -0.01 -0.30 -0.04 0.89 0.44 4pepA1 GLY 85 H -0.41 0.58 0.42 -0.55 8.43 8.46 4pepA1 GLY 85 HA2 -0.18 0.15 0.62 -0.51 4.01 4.08 4pepA1 GLY 85 HA3 -0.14 -0.03 0.28 -0.51 4.01 3.61 4pepA1 TYR 86 H -0.23 0.58 0.33 -0.55 8.29 8.41 4pepA1 TYR 86 HA 0.09 0.33 0.82 -0.75 4.56 5.05 4pepA1 TYR 86 HB2 -0.11 0.00 0.09 -0.04 3.06 3.00 4pepA1 TYR 86 HB3 -0.01 -0.06 -0.07 -0.04 2.98 2.80 4pepA1 TYR 86 HD2 -0.05 0.04 -0.35 -0.04 7.15 6.75 4pepA1 TYR 86 HE2 -0.02 0.03 -0.09 -0.04 6.85 6.73 4pepA1 ASP 87 H 0.24 0.67 0.29 -0.55 8.40 9.05 4pepA1 ASP 87 HA 0.20 0.28 0.39 -0.75 4.63 4.74 4pepA1 ASP 87 HB2 0.54 0.06 -0.25 -0.04 2.71 3.02 4pepA1 ASP 87 HB3 0.09 0.04 -0.17 -0.04 2.70 2.62 4pepA1 THR 88 H 0.11 0.06 0.10 -0.55 8.28 8.00 4pepA1 THR 88 HA 0.04 0.20 0.76 -0.75 4.39 4.64 4pepA1 THR 88 HB 0.06 0.00 -0.07 -0.04 4.32 4.27 4pepA1 THR 88 HG23 0.03 0.02 -0.39 -0.04 1.22 0.83 4pepA1 VAL 89 H -0.00 0.77 0.26 -0.55 8.24 8.72 4pepA1 VAL 89 HA -0.06 0.29 1.02 -0.75 4.13 4.63 4pepA1 VAL 89 HB -0.05 0.01 0.10 -0.04 2.12 2.14 4pepA1 VAL 89 HG13 -0.06 -0.02 -0.30 -0.04 0.97 0.54 4pepA1 VAL 89 HG23 -0.23 0.01 -0.23 -0.04 0.95 0.45 4pepA1 GLN 90 H 0.01 0.70 0.31 -0.55 8.47 8.95 4pepA1 GLN 90 HA 0.03 0.31 0.81 -0.75 4.36 4.76 4pepA1 GLN 90 HB2 0.04 -0.12 0.26 -0.04 2.15 2.29 4pepA1 GLN 90 HB3 0.04 -0.01 -0.02 -0.04 2.02 1.98 4pepA1 GLN 90 HG2 0.03 -0.03 -0.23 -0.04 2.40 2.13 4pepA1 GLN 90 HG3 0.04 0.01 -0.10 -0.04 2.39 2.30 4pepA1 GLN 90 HE21 0.03 0.03 -0.08 -0.04 6.97 6.90 4pepA1 GLN 90 HE22 0.03 -0.04 -0.06 -0.04 7.69 7.58 4pepA1 VAL 91 H 0.05 0.70 0.26 -0.55 8.24 8.70 4pepA1 VAL 91 HA 0.09 0.13 0.85 -0.75 4.13 4.45 4pepA1 VAL 91 HB 0.07 0.04 -0.22 -0.04 2.12 1.97 4pepA1 VAL 91 HG13 0.06 0.02 -0.05 -0.04 0.97 0.97 4pepA1 VAL 91 HG23 0.23 0.00 -0.13 -0.04 0.95 1.01 4pepA1 GLY 92 H 0.06 0.26 0.13 -0.55 8.43 8.33 4pepA1 GLY 92 HA2 0.02 0.33 0.21 -0.51 4.01 4.06 4pepA1 GLY 92 HA3 0.04 -0.02 0.13 -0.51 4.01 3.65 4pepA1 GLY 93 H 0.04 0.04 -0.24 -0.55 8.43 7.72 4pepA1 GLY 93 HA2 0.03 -0.03 0.21 -0.51 4.01 3.72 4pepA1 GLY 93 HA3 0.03 0.12 0.44 -0.51 4.01 4.09 4pepA1 ILE 94 H 0.05 0.35 -0.41 -0.55 8.25 7.69 4pepA1 ILE 94 HA 0.04 0.18 0.71 -0.75 4.18 4.35 4pepA1 ILE 94 HB 0.06 0.02 0.09 -0.04 1.89 2.01 4pepA1 ILE 94 HG12 0.06 0.11 -0.09 -0.04 1.49 1.52 4pepA1 ILE 94 HG13 0.06 0.02 -0.06 -0.04 1.21 1.18 4pepA1 ILE 94 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 4pepA1 ILE 94 HD13 0.09 0.01 -0.06 -0.04 0.88 0.88 4pepA1 SER 95 H 0.03 0.24 0.08 -0.55 8.46 8.25 4pepA1 SER 95 HA 0.03 0.13 0.80 -0.75 4.49 4.69 4pepA1 SER 95 HB2 0.02 0.02 0.13 -0.04 3.95 4.09 4pepA1 SER 95 HB3 0.03 -0.03 -0.11 -0.04 3.93 3.77 4pepA1 ASP 96 H 0.02 0.72 0.16 -0.55 8.40 8.75 4pepA1 ASP 96 HA 0.02 0.09 0.53 -0.75 4.63 4.51 4pepA1 ASP 96 HB2 0.02 -0.03 0.04 -0.04 2.71 2.70 4pepA1 ASP 96 HB3 0.01 0.06 0.29 -0.04 2.70 3.02 4pepA1 THR 97 H 0.02 0.26 0.18 -0.55 8.28 8.19 4pepA1 THR 97 HA 0.04 -0.03 0.61 -0.75 4.39 4.25 4pepA1 THR 97 HB 0.02 -0.00 -0.03 -0.04 4.32 4.26 4pepA1 THR 97 HG23 0.02 0.01 -0.08 -0.04 1.22 1.14 4pepA1 ASN 98 H 0.07 0.06 -0.01 -0.55 8.53 8.10 4pepA1 ASN 98 HA 0.15 -0.02 0.26 -0.75 4.76 4.40 4pepA1 ASN 98 HB2 0.05 0.16 0.03 -0.04 2.88 3.08 4pepA1 ASN 98 HB3 0.01 -0.01 0.14 -0.04 2.79 2.88 4pepA1 ASN 98 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.93 4pepA1 ASN 98 HD22 -0.02 0.02 -0.00 -0.04 7.74 7.69 4pepA1 GLN 99 H 0.13 0.42 -0.03 -0.55 8.47 8.45 4pepA1 GLN 99 HA 0.10 0.14 0.75 -0.75 4.36 4.59 4pepA1 GLN 99 HB2 0.03 0.03 -0.11 -0.04 2.15 2.07 4pepA1 GLN 99 HB3 0.03 -0.00 0.06 -0.04 2.02 2.07 4pepA1 GLN 99 HG2 -0.02 -0.12 -0.11 -0.04 2.40 2.11 4pepA1 GLN 99 HG3 0.03 0.11 -0.40 -0.04 2.39 2.10 4pepA1 GLN 99 HE21 0.02 0.19 -0.07 -0.04 6.97 7.07 4pepA1 GLN 99 HE22 0.03 0.67 0.07 -0.04 7.69 8.41 4pepA1 ILE 100 H -0.02 0.16 0.16 -0.55 8.25 8.00 4pepA1 ILE 100 HA -0.39 0.35 0.79 -0.75 4.18 4.17 4pepA1 ILE 100 HB -0.64 0.00 0.06 -0.04 1.89 1.27 4pepA1 ILE 100 HG12 -0.26 -0.05 -0.08 -0.04 1.49 1.05 4pepA1 ILE 100 HG13 -0.64 0.18 0.03 -0.04 1.21 0.73 4pepA1 ILE 100 HG23 -0.08 -0.04 0.07 -0.04 0.93 0.84 4pepA1 ILE 100 HD13 -0.34 -0.01 -0.08 -0.04 0.88 0.41 4pepA1 PHE 101 H -0.18 0.64 0.40 -0.55 8.34 8.65 4pepA1 PHE 101 HA -0.05 0.12 0.61 -0.75 4.62 4.55 4pepA1 PHE 101 HB2 -0.08 -0.03 -0.15 -0.04 3.15 2.84 4pepA1 PHE 101 HB3 -0.09 0.04 -0.33 -0.04 3.06 2.63 4pepA1 PHE 101 HD2 -0.13 0.11 -0.27 -0.04 7.28 6.95 4pepA1 PHE 101 HE2 -0.28 -0.02 -0.39 -0.04 7.38 6.65 4pepA1 PHE 101 HZ -0.78 -0.05 -0.26 -0.04 7.32 6.19 4pepA1 GLY 102 H 0.18 0.47 0.34 -0.55 8.43 8.88 4pepA1 GLY 102 HA2 -0.17 0.35 0.76 -0.51 4.01 4.43 4pepA1 GLY 102 HA3 0.03 -0.06 0.21 -0.51 4.01 3.68 4pepA1 LEU 103 H -0.09 0.73 0.31 -0.55 8.37 8.78 4pepA1 LEU 103 HA 0.07 0.16 0.69 -0.75 4.35 4.52 4pepA1 LEU 103 HB2 0.10 -0.03 0.15 -0.04 1.64 1.82 4pepA1 LEU 103 HB3 0.16 -0.02 0.02 -0.04 1.64 1.76 4pepA1 LEU 103 HG 0.06 0.04 -0.10 -0.04 1.64 1.60 4pepA1 LEU 103 HD13 -0.26 -0.01 -0.24 -0.04 0.93 0.38 4pepA1 LEU 103 HD23 0.20 -0.02 -0.06 -0.04 0.89 0.97 4pepA1 SER 104 H 0.16 0.62 0.18 -0.55 8.46 8.87 4pepA1 SER 104 HA -0.04 0.12 0.67 -0.75 4.49 4.48 4pepA1 SER 104 HB2 -0.13 0.05 0.00 -0.04 3.95 3.83 4pepA1 SER 104 HB3 0.12 0.05 -0.13 -0.04 3.93 3.93 4pepA1 GLU 105 H -0.03 0.63 0.52 -0.55 8.60 9.17 4pepA1 GLU 105 HA 0.09 0.16 0.49 -0.75 4.29 4.27 4pepA1 GLU 105 HB2 -0.02 -0.02 -0.08 -0.04 2.09 1.94 4pepA1 GLU 105 HB3 0.00 -0.01 -0.03 -0.04 1.99 1.91 4pepA1 GLU 105 HG2 0.06 0.08 -0.02 -0.04 2.34 2.41 4pepA1 GLU 105 HG3 0.07 0.01 -0.20 -0.04 2.34 2.18 4pepA1 THR 106 H -0.06 0.41 0.38 -0.55 8.28 8.46 4pepA1 THR 106 HA -0.00 0.12 0.97 -0.75 4.39 4.72 4pepA1 THR 106 HB -0.02 -0.02 0.05 -0.04 4.32 4.30 4pepA1 THR 106 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 4pepA1 GLU 107 H -0.00 0.10 -0.03 -0.55 8.60 8.13 4pepA1 GLU 107 HA -0.06 0.29 0.78 -0.75 4.29 4.55 4pepA1 GLU 107 HB2 0.04 -0.11 -0.01 -0.04 2.09 1.97 4pepA1 GLU 107 HB3 0.06 0.03 0.07 -0.04 1.99 2.10 4pepA1 GLU 107 HG2 -0.11 0.06 -0.01 -0.04 2.34 2.23 4pepA1 GLU 107 HG3 -0.07 -0.05 -0.32 -0.04 2.34 1.86 4pepA1 PRO 108 HA 0.02 0.01 0.67 -0.51 4.44 4.63 4pepA1 PRO 108 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 4pepA1 PRO 108 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 4pepA1 PRO 108 HG2 0.01 -0.00 0.12 -0.04 2.03 2.11 4pepA1 PRO 108 HG3 -0.01 0.04 -0.00 -0.04 2.03 2.01 4pepA1 PRO 108 HD2 -0.03 0.45 0.07 -0.04 3.68 4.13 4pepA1 PRO 108 HD3 -0.03 -0.01 -0.15 -0.04 3.65 3.43 4pepA1 GLY 109 H 0.03 0.09 0.19 -0.55 8.43 8.19 4pepA1 GLY 109 HA2 0.07 0.01 0.44 -0.51 4.01 4.02 4pepA1 GLY 109 HA3 0.10 0.26 0.98 -0.51 4.01 4.84 4pepA1 SER 110 H 0.13 0.19 0.23 -0.55 8.46 8.47 4pepA1 SER 110 HA 0.07 0.15 0.64 -0.75 4.49 4.59 4pepA1 SER 110 HB2 0.32 0.09 0.09 -0.04 3.95 4.40 4pepA1 SER 110 HB3 0.10 0.01 0.09 -0.04 3.93 4.10 4pepA1 PHE 111 H 0.28 0.04 0.04 -0.55 8.34 8.14 4pepA1 PHE 111 HA 0.15 0.12 0.38 -0.75 4.62 4.52 4pepA1 PHE 111 HB2 0.08 0.02 0.12 -0.04 3.15 3.33 4pepA1 PHE 111 HB3 0.07 0.05 0.08 -0.04 3.06 3.22 4pepA1 PHE 111 HD2 0.06 0.01 -0.23 -0.04 7.28 7.08 4pepA1 PHE 111 HE2 0.15 0.01 -0.09 -0.04 7.38 7.40 4pepA1 PHE 111 HZ 0.18 0.02 -0.05 -0.04 7.32 7.42 4pepA1 LEU 112 H 0.22 0.11 -0.35 -0.55 8.37 7.80 4pepA1 LEU 112 HA -0.17 0.13 0.51 -0.75 4.35 4.06 4pepA1 LEU 112 HB2 0.15 -0.02 -0.06 -0.04 1.64 1.66 4pepA1 LEU 112 HB3 0.00 0.10 -0.10 -0.04 1.64 1.60 4pepA1 LEU 112 HG 0.22 0.10 -0.12 -0.04 1.64 1.79 4pepA1 LEU 112 HD13 0.34 -0.01 -0.18 -0.04 0.93 1.04 4pepA1 LEU 112 HD23 0.21 -0.02 -0.13 -0.04 0.89 0.90 4pepA1 TYR 113 H 0.11 -0.04 -0.40 -0.55 8.29 7.40 4pepA1 TYR 113 HA -0.05 0.04 0.29 -0.75 4.56 4.09 4pepA1 TYR 113 HB2 -0.14 -0.09 0.08 -0.04 3.06 2.87 4pepA1 TYR 113 HB3 -0.37 0.09 0.11 -0.04 2.98 2.77 4pepA1 TYR 113 HD2 -0.96 -0.03 -0.33 -0.04 7.15 5.79 4pepA1 TYR 113 HE2 -0.22 0.01 -0.07 -0.04 6.85 6.53 4pepA1 TYR 114 H -0.04 0.25 -0.31 -0.55 8.29 7.64 4pepA1 TYR 114 HA -0.14 0.08 0.56 -0.75 4.56 4.31 4pepA1 TYR 114 HB2 -0.10 0.02 0.05 -0.04 3.06 2.99 4pepA1 TYR 114 HB3 -0.09 -0.05 -0.05 -0.04 2.98 2.74 4pepA1 TYR 114 HD2 0.04 0.05 -0.01 -0.04 7.15 7.19 4pepA1 TYR 114 HE2 0.11 -0.05 -0.02 -0.04 6.85 6.85 4pepA1 ALA 115 H -0.34 0.17 -0.18 -0.55 8.40 7.51 4pepA1 ALA 115 HA -0.50 -0.07 0.36 -0.75 4.34 3.38 4pepA1 ALA 115 HB3 -1.16 0.05 0.10 -0.04 1.41 0.36 4pepA1 PRO 116 HA -0.29 0.20 0.57 -0.51 4.44 4.41 4pepA1 PRO 116 HB2 -0.50 -0.04 0.03 -0.04 2.28 1.73 4pepA1 PRO 116 HB3 -0.67 0.06 0.07 -0.04 2.02 1.45 4pepA1 PRO 116 HG2 -0.46 -0.04 -0.04 -0.04 2.03 1.45 4pepA1 PRO 116 HG3 -1.05 -0.00 0.02 -0.04 2.03 0.96 4pepA1 PRO 116 HD2 -0.36 -0.00 0.16 -0.04 3.68 3.44 4pepA1 PRO 116 HD3 -0.38 0.14 0.16 -0.04 3.65 3.53 4pepA1 PHE 117 H -0.91 0.02 -0.19 -0.55 8.34 6.71 4pepA1 PHE 117 HA -0.50 0.10 0.66 -0.75 4.62 4.12 4pepA1 PHE 117 HB2 -0.33 -0.04 -0.12 -0.04 3.15 2.62 4pepA1 PHE 117 HB3 -0.91 -0.05 -0.16 -0.04 3.06 1.89 4pepA1 PHE 117 HD2 -0.35 0.03 -0.19 -0.04 7.28 6.73 4pepA1 PHE 117 HE2 -0.10 -0.01 -0.12 -0.04 7.38 7.11 4pepA1 PHE 117 HZ 0.15 -0.02 -0.09 -0.04 7.32 7.31 4pepA1 ASP 118 H 0.03 0.32 0.25 -0.55 8.40 8.45 4pepA1 ASP 118 HA -0.30 0.32 1.01 -0.75 4.63 4.91 4pepA1 ASP 118 HB2 0.14 0.01 0.23 -0.04 2.71 3.05 4pepA1 ASP 118 HB3 0.14 0.07 0.13 -0.04 2.70 3.00 4pepA1 GLY 119 H -0.09 0.34 0.40 -0.55 8.43 8.54 4pepA1 GLY 119 HA2 -1.08 0.15 0.70 -0.51 4.01 3.26 4pepA1 GLY 119 HA3 -0.66 0.19 0.51 -0.51 4.01 3.55 4pepA1 ILE 120 H -1.32 0.49 0.32 -0.55 8.25 7.19 4pepA1 ILE 120 HA -0.45 0.08 1.06 -0.75 4.18 4.11 4pepA1 ILE 120 HB -0.48 -0.00 -0.04 -0.04 1.89 1.32 4pepA1 ILE 120 HG12 -0.32 0.05 -0.17 -0.04 1.49 1.01 4pepA1 ILE 120 HG13 -0.57 -0.04 -0.45 -0.04 1.21 0.11 4pepA1 ILE 120 HG23 -0.11 -0.00 -0.22 -0.04 0.93 0.55 4pepA1 ILE 120 HD13 -0.11 -0.01 -0.16 -0.04 0.88 0.56 4pepA1 LEU 121 H -0.39 0.69 0.25 -0.55 8.37 8.36 4pepA1 LEU 121 HA -0.27 0.07 0.69 -0.75 4.35 4.09 4pepA1 LEU 121 HB2 -0.51 -0.01 -0.19 -0.04 1.64 0.89 4pepA1 LEU 121 HB3 -1.02 0.01 -0.03 -0.04 1.64 0.56 4pepA1 LEU 121 HG -0.28 0.02 -0.07 -0.04 1.64 1.27 4pepA1 LEU 121 HD13 -0.37 0.00 -0.14 -0.04 0.93 0.38 4pepA1 LEU 121 HD23 -0.50 -0.01 -0.28 -0.04 0.89 0.06 4pepA1 GLY 122 H -0.09 0.55 -0.17 -0.55 8.43 8.17 4pepA1 GLY 122 HA2 -0.03 0.08 0.46 -0.51 4.01 4.01 4pepA1 GLY 122 HA3 0.02 -0.22 -0.21 -0.51 4.01 3.08 4pepA1 LEU 123 H 0.02 0.55 0.33 -0.55 8.37 8.72 4pepA1 LEU 123 HA -0.05 0.11 0.90 -0.75 4.35 4.56 4pepA1 LEU 123 HB2 -0.08 -0.09 -0.14 -0.04 1.64 1.28 4pepA1 LEU 123 HB3 -0.43 -0.02 0.10 -0.04 1.64 1.25 4pepA1 LEU 123 HG -0.19 0.06 -0.52 -0.04 1.64 0.95 4pepA1 LEU 123 HD13 -0.14 -0.02 -0.24 -0.04 0.93 0.49 4pepA1 LEU 123 HD23 -0.51 0.00 -0.13 -0.04 0.89 0.21 4pepA1 ALA 124 H 0.11 0.37 0.09 -0.55 8.40 8.42 4pepA1 ALA 124 HA 0.24 0.13 0.66 -0.75 4.34 4.61 4pepA1 ALA 124 HB3 0.12 0.03 -0.13 -0.04 1.41 1.39 4pepA1 TYR 125 H 0.06 0.56 0.18 -0.55 8.29 8.54 4pepA1 TYR 125 HA -0.08 0.15 0.44 -0.75 4.56 4.32 4pepA1 TYR 125 HB2 -0.24 0.03 0.07 -0.04 3.06 2.88 4pepA1 TYR 125 HB3 -0.15 -0.05 0.02 -0.04 2.98 2.76 4pepA1 TYR 125 HD2 -0.49 0.05 -0.08 -0.04 7.15 6.58 4pepA1 TYR 125 HE2 -0.98 0.03 -0.04 -0.04 6.85 5.82 4pepA1 PRO 126 HA 0.02 0.14 0.37 -0.51 4.44 4.46 4pepA1 PRO 126 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 4pepA1 PRO 126 HB3 0.04 0.11 0.11 -0.04 2.02 2.23 4pepA1 PRO 126 HG2 0.06 0.06 0.07 -0.04 2.03 2.18 4pepA1 PRO 126 HG3 0.05 0.05 0.10 -0.04 2.03 2.19 4pepA1 PRO 126 HD2 0.15 0.08 0.18 -0.04 3.68 4.05 4pepA1 PRO 126 HD3 -0.00 0.17 0.19 -0.04 3.65 3.97 4pepA1 SER 127 H 0.04 0.06 -0.49 -0.55 8.46 7.53 4pepA1 SER 127 HA -0.03 0.10 0.37 -0.75 4.49 4.18 4pepA1 SER 127 HB2 -0.05 0.03 0.09 -0.04 3.95 3.97 4pepA1 SER 127 HB3 -0.03 -0.04 0.03 -0.04 3.93 3.84 4pepA1 ILE 128 H -0.05 0.44 -0.50 -0.55 8.25 7.59 4pepA1 ILE 128 HA -0.11 0.16 0.65 -0.75 4.18 4.13 4pepA1 ILE 128 HB -0.22 -0.02 0.07 -0.04 1.89 1.67 4pepA1 ILE 128 HG12 -0.12 0.27 -0.15 -0.04 1.49 1.45 4pepA1 ILE 128 HG13 -0.10 -0.15 -0.20 -0.04 1.21 0.72 4pepA1 ILE 128 HG23 -0.32 -0.02 -0.23 -0.04 0.93 0.32 4pepA1 ILE 128 HD13 -0.42 -0.06 -0.40 -0.04 0.88 -0.04 4pepA1 SER 129 H -0.03 0.55 -0.31 -0.55 8.46 8.11 4pepA1 SER 129 HA -0.02 -0.12 0.67 -0.75 4.49 4.27 4pepA1 SER 129 HB2 0.01 -0.08 -0.14 -0.04 3.95 3.69 4pepA1 SER 129 HB3 -0.00 0.18 0.06 -0.04 3.93 4.13 4pepA1 ALA 130 H -0.03 0.07 0.15 -0.55 8.40 8.04 4pepA1 ALA 130 HA -0.05 0.08 0.36 -0.75 4.34 3.98 4pepA1 ALA 130 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 4pepA1 SER 131 H -0.04 0.16 0.19 -0.55 8.46 8.22 4pepA1 SER 131 HA -0.03 0.03 0.35 -0.75 4.49 4.09 4pepA1 SER 131 HB2 -0.04 0.17 0.03 -0.04 3.95 4.07 4pepA1 SER 131 HB3 -0.04 0.02 0.19 -0.04 3.93 4.06 4pepA1 GLY 132 H -0.03 0.38 -0.49 -0.55 8.43 7.75 4pepA1 GLY 132 HA2 -0.01 0.11 0.21 -0.51 4.01 3.81 4pepA1 GLY 132 HA3 -0.01 0.01 0.38 -0.51 4.01 3.88 4pepA1 ALA 133 H -0.02 0.27 -0.60 -0.55 8.40 7.50 4pepA1 ALA 133 HA -0.03 -0.05 0.36 -0.75 4.34 3.87 4pepA1 ALA 133 HB3 -0.03 0.00 -0.06 -0.04 1.41 1.28 4pepA1 THR 134 H -0.00 0.05 0.17 -0.55 8.28 7.95 4pepA1 THR 134 HA 0.03 0.06 0.47 -0.75 4.39 4.19 4pepA1 THR 134 HB 0.03 -0.06 0.12 -0.04 4.32 4.38 4pepA1 THR 134 HG23 0.05 0.04 -0.10 -0.04 1.22 1.18 4pepA1 PRO 135 HA 0.02 0.15 0.43 -0.51 4.44 4.53 4pepA1 PRO 135 HB2 0.07 -0.27 0.00 -0.04 2.28 2.04 4pepA1 PRO 135 HB3 0.04 0.25 0.13 -0.04 2.02 2.40 4pepA1 PRO 135 HG2 0.04 -0.02 0.00 -0.04 2.03 2.02 4pepA1 PRO 135 HG3 0.03 0.11 0.01 -0.04 2.03 2.15 4pepA1 PRO 135 HD2 0.05 -0.04 0.21 -0.04 3.68 3.86 4pepA1 PRO 135 HD3 0.03 0.24 0.29 -0.04 3.65 4.17 4pepA1 VAL 136 H 0.00 0.22 0.14 -0.55 8.24 8.05 4pepA1 VAL 136 HA 0.02 0.13 0.45 -0.75 4.13 3.97 4pepA1 VAL 136 HB -0.03 0.02 0.07 -0.04 2.12 2.14 4pepA1 VAL 136 HG13 0.03 0.00 -0.22 -0.04 0.97 0.74 4pepA1 VAL 136 HG23 -0.06 0.01 0.00 -0.04 0.95 0.87 4pepA1 PHE 137 H 0.13 0.21 -0.12 -0.55 8.34 8.02 4pepA1 PHE 137 HA 0.03 0.07 0.41 -0.75 4.62 4.38 4pepA1 PHE 137 HB2 -0.19 0.02 0.03 -0.04 3.15 2.96 4pepA1 PHE 137 HB3 -0.00 0.06 -0.04 -0.04 3.06 3.04 4pepA1 PHE 137 HD2 0.05 0.01 -0.13 -0.04 7.28 7.17 4pepA1 PHE 137 HE2 0.08 -0.04 -0.13 -0.04 7.38 7.25 4pepA1 PHE 137 HZ 0.13 0.12 0.04 -0.04 7.32 7.57 4pepA1 ASP 138 H 0.12 0.15 -0.36 -0.55 8.40 7.77 4pepA1 ASP 138 HA 0.12 0.03 0.42 -0.75 4.63 4.45 4pepA1 ASP 138 HB2 0.07 0.17 0.10 -0.04 2.71 3.01 4pepA1 ASP 138 HB3 0.09 0.02 -0.01 -0.04 2.70 2.76 4pepA1 ASN 139 H 0.04 0.48 -0.25 -0.55 8.53 8.26 4pepA1 ASN 139 HA 0.03 0.04 0.37 -0.75 4.76 4.44 4pepA1 ASN 139 HB2 0.04 0.09 0.03 -0.04 2.88 3.00 4pepA1 ASN 139 HB3 0.02 0.06 -0.01 -0.04 2.79 2.82 4pepA1 ASN 139 HD21 0.07 0.33 -0.37 -0.04 7.03 7.02 4pepA1 ASN 139 HD22 0.04 -0.12 -0.24 -0.04 7.74 7.39 4pepA1 LEU 140 H -0.05 0.35 -0.35 -0.55 8.37 7.77 4pepA1 LEU 140 HA -0.03 0.08 0.46 -0.75 4.35 4.10 4pepA1 LEU 140 HB2 -0.24 0.07 0.07 -0.04 1.64 1.50 4pepA1 LEU 140 HB3 -0.05 -0.03 -0.10 -0.04 1.64 1.42 4pepA1 LEU 140 HG 0.00 0.17 -0.04 -0.04 1.64 1.73 4pepA1 LEU 140 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.86 4pepA1 LEU 140 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 4pepA1 TRP 141 H -0.03 0.50 -0.15 -0.55 7.97 7.74 4pepA1 TRP 141 HA -0.15 0.02 0.41 -0.75 4.62 4.15 4pepA1 TRP 141 HB2 -0.38 -0.02 0.07 -0.04 3.23 2.86 4pepA1 TRP 141 HB3 -0.14 0.13 0.16 -0.04 3.23 3.34 4pepA1 TRP 141 HD1 -0.01 0.02 -0.08 -0.04 7.22 7.12 4pepA1 TRP 141 HE1 0.02 -0.00 -0.03 -0.04 10.20 10.15 4pepA1 TRP 141 HE3 -0.09 -0.00 -0.19 -0.04 7.59 7.26 4pepA1 TRP 141 HZ2 0.03 -0.01 -0.00 -0.04 7.44 7.42 4pepA1 TRP 141 HZ3 0.03 0.07 -0.70 -0.04 7.13 6.49 4pepA1 TRP 141 HH2 0.03 0.08 -0.01 -0.04 7.19 7.26 4pepA1 ASP 142 H 0.02 0.67 -0.05 -0.55 8.40 8.50 4pepA1 ASP 142 HA -0.18 0.01 0.40 -0.75 4.63 4.11 4pepA1 ASP 142 HB2 -0.00 0.05 0.09 -0.04 2.71 2.81 4pepA1 ASP 142 HB3 -0.02 -0.04 0.07 -0.04 2.70 2.67 4pepA1 GLN 143 H -0.11 0.26 -0.55 -0.55 8.47 7.52 4pepA1 GLN 143 HA -0.10 0.12 0.76 -0.75 4.36 4.39 4pepA1 GLN 143 HB2 -0.05 0.05 0.09 -0.04 2.15 2.19 4pepA1 GLN 143 HB3 -0.05 -0.07 0.16 -0.04 2.02 2.02 4pepA1 GLN 143 HG2 -0.03 -0.04 -0.04 -0.04 2.40 2.25 4pepA1 GLN 143 HG3 -0.03 0.02 -0.11 -0.04 2.39 2.22 4pepA1 GLN 143 HE21 0.02 0.14 -0.03 -0.04 6.97 7.06 4pepA1 GLN 143 HE22 -0.00 0.22 -0.08 -0.04 7.69 7.78 4pepA1 GLY 144 H -0.32 0.46 -0.14 -0.55 8.43 7.89 4pepA1 GLY 144 HA2 -0.38 0.07 0.36 -0.51 4.01 3.55 4pepA1 GLY 144 HA3 -0.20 -0.02 0.41 -0.51 4.01 3.69 4pepA1 LEU 145 H -0.08 0.54 -0.10 -0.55 8.37 8.18 4pepA1 LEU 145 HA -0.01 0.08 0.47 -0.75 4.35 4.14 4pepA1 LEU 145 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.67 4pepA1 LEU 145 HB3 0.01 -0.08 0.07 -0.04 1.64 1.60 4pepA1 LEU 145 HG -0.04 0.06 -0.09 -0.04 1.64 1.53 4pepA1 LEU 145 HD13 -0.00 -0.04 -0.02 -0.04 0.93 0.83 4pepA1 LEU 145 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 4pepA1 VAL 146 H 0.05 0.22 -0.29 -0.55 8.24 7.67 4pepA1 VAL 146 HA 0.13 0.25 0.75 -0.75 4.13 4.50 4pepA1 VAL 146 HB 0.27 -0.02 -0.01 -0.04 2.12 2.32 4pepA1 VAL 146 HG13 0.18 0.01 -0.23 -0.04 0.97 0.89 4pepA1 VAL 146 HG23 0.18 -0.03 -0.24 -0.04 0.95 0.82 4pepA1 SER 147 H 0.18 0.21 0.17 -0.55 8.46 8.46 4pepA1 SER 147 HA 0.18 0.16 0.56 -0.75 4.49 4.64 4pepA1 SER 147 HB2 0.15 -0.02 0.00 -0.04 3.95 4.03 4pepA1 SER 147 HB3 0.11 -0.01 0.09 -0.04 3.93 4.08 4pepA1 GLN 148 H 0.24 0.17 0.15 -0.55 8.47 8.49 4pepA1 GLN 148 HA 0.17 0.21 0.89 -0.75 4.36 4.87 4pepA1 GLN 148 HB2 0.12 -0.03 -0.05 -0.04 2.15 2.15 4pepA1 GLN 148 HB3 0.06 -0.05 0.03 -0.04 2.02 2.01 4pepA1 GLN 148 HG2 0.11 0.03 -0.09 -0.04 2.40 2.41 4pepA1 GLN 148 HG3 0.14 -0.05 -0.24 -0.04 2.39 2.20 4pepA1 GLN 148 HE21 0.12 -0.14 -0.01 -0.04 6.97 6.89 4pepA1 GLN 148 HE22 0.14 0.31 0.07 -0.04 7.69 8.16 4pepA1 ASP 149 H -0.34 0.17 0.06 -0.55 8.40 7.75 4pepA1 ASP 149 HA -0.43 0.20 0.55 -0.75 4.63 4.19 4pepA1 ASP 149 HB2 -2.15 0.12 0.08 -0.04 2.71 0.72 4pepA1 ASP 149 HB3 -0.58 -0.15 0.17 -0.04 2.70 2.10 4pepA1 LEU 150 H 0.25 0.59 -0.41 -0.55 8.37 8.25 4pepA1 LEU 150 HA -0.03 0.18 0.86 -0.75 4.35 4.59 4pepA1 LEU 150 HB2 -0.02 0.13 0.01 -0.04 1.64 1.72 4pepA1 LEU 150 HB3 0.01 -0.14 -0.24 -0.04 1.64 1.23 4pepA1 LEU 150 HG 0.10 -0.07 -0.27 -0.04 1.64 1.36 4pepA1 LEU 150 HD13 0.09 -0.01 -0.45 -0.04 0.93 0.53 4pepA1 LEU 150 HD23 0.07 -0.00 -0.20 -0.04 0.89 0.71 4pepA1 PHE 151 H -0.42 0.74 0.47 -0.55 8.34 8.57 4pepA1 PHE 151 HA -0.08 0.14 1.01 -0.75 4.62 4.93 4pepA1 PHE 151 HB2 -0.19 0.04 0.07 -0.04 3.15 3.03 4pepA1 PHE 151 HB3 -0.51 -0.03 0.12 -0.04 3.06 2.60 4pepA1 PHE 151 HD2 -0.81 -0.00 -0.18 -0.04 7.28 6.24 4pepA1 PHE 151 HE2 -0.49 -0.01 -0.06 -0.04 7.38 6.78 4pepA1 PHE 151 HZ -0.59 0.18 0.05 -0.04 7.32 6.92 4pepA1 SER 152 H 0.09 0.50 0.41 -0.55 8.46 8.91 4pepA1 SER 152 HA -0.29 0.27 1.06 -0.75 4.49 4.78 4pepA1 SER 152 HB2 -0.46 0.01 0.01 -0.04 3.95 3.46 4pepA1 SER 152 HB3 -0.07 0.00 -0.12 -0.04 3.93 3.70 4pepA1 VAL 153 H -0.43 0.83 0.44 -0.55 8.24 8.53 4pepA1 VAL 153 HA -0.11 0.33 1.28 -0.75 4.13 4.87 4pepA1 VAL 153 HB -0.06 -0.01 0.17 -0.04 2.12 2.18 4pepA1 VAL 153 HG13 -0.13 -0.01 -0.10 -0.04 0.97 0.69 4pepA1 VAL 153 HG23 0.10 -0.02 -0.14 -0.04 0.95 0.85 4pepA1 TYR 154 H -0.08 0.71 0.36 -0.55 8.29 8.73 4pepA1 TYR 154 HA -0.06 0.20 0.84 -0.75 4.56 4.79 4pepA1 TYR 154 HB2 0.12 0.02 0.03 -0.04 3.06 3.18 4pepA1 TYR 154 HB3 -0.41 -0.04 0.12 -0.04 2.98 2.61 4pepA1 TYR 154 HD2 -0.05 0.03 0.03 -0.04 7.15 7.12 4pepA1 TYR 154 HE2 0.06 0.01 -0.20 -0.04 6.85 6.68 4pepA1 LEU 155 H -0.55 0.37 0.07 -0.55 8.37 7.72 4pepA1 LEU 155 HA -0.50 0.07 1.06 -0.75 4.35 4.23 4pepA1 LEU 155 HB2 -0.45 0.04 -0.05 -0.04 1.64 1.15 4pepA1 LEU 155 HB3 -0.93 0.05 -0.01 -0.04 1.64 0.71 4pepA1 LEU 155 HG -0.39 -0.05 -0.26 -0.04 1.64 0.91 4pepA1 LEU 155 HD13 -0.59 -0.01 -0.06 -0.04 0.93 0.23 4pepA1 LEU 155 HD23 -0.74 0.01 -0.08 -0.04 0.89 0.04 4pepA1 SER 156 H -0.11 0.03 0.09 -0.55 8.46 7.92 4pepA1 SER 156 HA -0.18 0.17 0.43 -0.75 4.49 4.16 4pepA1 SER 156 HB2 0.08 0.04 0.02 -0.04 3.95 4.05 4pepA1 SER 156 HB3 0.08 -0.04 -0.17 -0.04 3.93 3.76 4pepA1 SER 157 H 0.05 0.16 0.16 -0.55 8.46 8.28 4pepA1 SER 157 HA 0.04 0.20 0.81 -0.75 4.49 4.78 4pepA1 SER 157 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 4pepA1 SER 157 HB3 0.01 -0.05 0.14 -0.04 3.93 3.98 4pepA1 ASN 158 H 0.01 0.23 0.14 -0.55 8.53 8.36 4pepA1 ASN 158 HA -0.01 0.05 0.35 -0.75 4.76 4.40 4pepA1 ASN 158 HB2 0.01 0.12 -0.14 -0.04 2.88 2.83 4pepA1 ASN 158 HB3 -0.01 0.01 0.20 -0.04 2.79 2.95 4pepA1 ASN 158 HD21 -0.01 0.05 0.04 -0.04 7.03 7.08 4pepA1 ASN 158 HD22 -0.01 0.01 0.10 -0.04 7.74 7.80 4pepA1 ASP 159 H -0.03 0.05 -0.38 -0.55 8.40 7.49 4pepA1 ASP 159 HA -0.08 -0.06 0.20 -0.75 4.63 3.93 4pepA1 ASP 159 HB2 -0.05 0.24 -0.08 -0.04 2.71 2.79 4pepA1 ASP 159 HB3 -0.07 -0.00 0.25 -0.04 2.70 2.83 4pepA1 ASP 160 H 0.00 0.43 -0.35 -0.55 8.40 7.94 4pepA1 ASP 160 HA -0.01 0.08 0.61 -0.75 4.63 4.56 4pepA1 ASP 160 HB2 0.04 0.01 0.08 -0.04 2.71 2.80 4pepA1 ASP 160 HB3 0.04 0.12 0.01 -0.04 2.70 2.83 4pepA1 SER 161 H 0.01 0.09 0.20 -0.55 8.46 8.21 4pepA1 SER 161 HA -0.00 0.06 0.56 -0.75 4.49 4.35 4pepA1 SER 161 HB2 0.01 -0.00 0.12 -0.04 3.95 4.03 4pepA1 SER 161 HB3 -0.01 0.02 0.14 -0.04 3.93 4.03 4pepA1 GLY 162 H 0.04 0.16 0.22 -0.55 8.43 8.31 4pepA1 GLY 162 HA2 0.11 -0.01 0.31 -0.51 4.01 3.91 4pepA1 GLY 162 HA3 0.17 0.24 0.96 -0.51 4.01 4.87 4pepA1 SER 163 H 0.06 0.08 0.16 -0.55 8.46 8.22 4pepA1 SER 163 HA -0.09 0.17 0.44 -0.75 4.49 4.26 4pepA1 SER 163 HB2 0.05 0.05 0.10 -0.04 3.95 4.10 4pepA1 SER 163 HB3 -0.07 0.12 0.20 -0.04 3.93 4.13 4pepA1 VAL 164 H -0.04 0.59 0.46 -0.55 8.24 8.69 4pepA1 VAL 164 HA -0.09 0.20 0.83 -0.75 4.13 4.32 4pepA1 VAL 164 HB -0.05 -0.00 -0.14 -0.04 2.12 1.88 4pepA1 VAL 164 HG13 0.02 0.02 -0.31 -0.04 0.97 0.66 4pepA1 VAL 164 HG23 -0.16 -0.00 -0.05 -0.04 0.95 0.70 4pepA1 VAL 165 H -0.15 0.65 0.28 -0.55 8.24 8.47 4pepA1 VAL 165 HA -0.07 0.28 1.08 -0.75 4.13 4.66 4pepA1 VAL 165 HB -0.39 -0.01 0.17 -0.04 2.12 1.84 4pepA1 VAL 165 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 4pepA1 VAL 165 HG23 -0.24 -0.01 -0.08 -0.04 0.95 0.57 4pepA1 LEU 166 H 0.02 0.68 0.29 -0.55 8.37 8.82 4pepA1 LEU 166 HA 0.05 0.35 1.01 -0.75 4.35 5.01 4pepA1 LEU 166 HB2 0.08 -0.02 -0.01 -0.04 1.64 1.64 4pepA1 LEU 166 HB3 0.11 0.03 0.01 -0.04 1.64 1.75 4pepA1 LEU 166 HG 0.10 0.17 -0.16 -0.04 1.64 1.71 4pepA1 LEU 166 HD13 0.07 -0.00 -0.13 -0.04 0.93 0.83 4pepA1 LEU 166 HD23 0.15 -0.05 -0.40 -0.04 0.89 0.55 4pepA1 LEU 167 H 0.10 0.54 0.23 -0.55 8.37 8.69 4pepA1 LEU 167 HA 0.26 0.02 0.72 -0.75 4.35 4.59 4pepA1 LEU 167 HB2 0.17 -0.03 0.24 -0.04 1.64 1.97 4pepA1 LEU 167 HB3 0.33 0.04 0.03 -0.04 1.64 2.01 4pepA1 LEU 167 HG 0.07 -0.01 -0.14 -0.04 1.64 1.53 4pepA1 LEU 167 HD13 0.12 -0.01 -0.14 -0.04 0.93 0.86 4pepA1 LEU 167 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.83 4pepA1 GLY 168 H 0.34 0.51 0.54 -0.55 8.43 9.27 4pepA1 GLY 168 HA2 0.30 0.18 0.49 -0.51 4.01 4.47 4pepA1 GLY 168 HA3 0.25 -0.02 0.62 -0.51 4.01 4.36 4pepA1 GLY 169 H 0.16 0.32 -0.07 -0.55 8.43 8.29 4pepA1 GLY 169 HA2 0.13 0.07 0.50 -0.51 4.01 4.21 4pepA1 GLY 169 HA3 0.13 0.09 0.16 -0.51 4.01 3.88 4pepA1 ILE 170 H 0.15 0.33 0.13 -0.55 8.25 8.31 4pepA1 ILE 170 HA 0.29 0.11 0.55 -0.75 4.18 4.38 4pepA1 ILE 170 HB 0.19 0.00 -0.04 -0.04 1.89 2.00 4pepA1 ILE 170 HG12 0.16 0.04 -0.19 -0.04 1.49 1.46 4pepA1 ILE 170 HG13 0.15 -0.06 -0.69 -0.04 1.21 0.57 4pepA1 ILE 170 HG23 0.35 -0.00 -0.24 -0.04 0.93 1.00 4pepA1 ILE 170 HD13 0.23 0.01 -0.18 -0.04 0.88 0.90 4pepA1 ASP 171 H 0.32 0.26 -0.05 -0.55 8.40 8.38 4pepA1 ASP 171 HA 0.09 0.18 0.81 -0.75 4.63 4.95 4pepA1 ASP 171 HB2 0.25 0.07 -0.12 -0.04 2.71 2.87 4pepA1 ASP 171 HB3 0.54 0.01 0.10 -0.04 2.70 3.30 4pepA1 SER 172 H -0.01 0.27 -0.01 -0.55 8.46 8.16 4pepA1 SER 172 HA -0.37 0.10 0.27 -0.75 4.49 3.73 4pepA1 SER 172 HB2 -0.10 0.00 0.05 -0.04 3.95 3.86 4pepA1 SER 172 HB3 -0.22 0.08 0.03 -0.04 3.93 3.78 4pepA1 SER 173 H -0.22 -0.02 -0.56 -0.55 8.46 7.11 4pepA1 SER 173 HA -0.31 0.25 0.69 -0.75 4.49 4.36 4pepA1 SER 173 HB2 -0.24 0.04 0.05 -0.04 3.95 3.75 4pepA1 SER 173 HB3 -0.26 -0.08 0.01 -0.04 3.93 3.56 4pepA1 TYR 174 H -0.30 0.45 -0.11 -0.55 8.29 7.78 4pepA1 TYR 174 HA -0.33 0.11 0.62 -0.75 4.56 4.21 4pepA1 TYR 174 HB2 -0.79 0.11 0.07 -0.04 3.06 2.42 4pepA1 TYR 174 HB3 -0.35 -0.03 0.11 -0.04 2.98 2.68 4pepA1 TYR 174 HD2 -0.58 -0.01 0.03 -0.04 7.15 6.55 4pepA1 TYR 174 HE2 -0.23 0.01 -0.05 -0.04 6.85 6.53 4pepA1 TYR 175 H -0.37 0.26 -0.37 -0.55 8.29 7.27 4pepA1 TYR 175 HA -0.08 0.13 0.64 -0.75 4.56 4.49 4pepA1 TYR 175 HB2 -0.03 0.12 -0.13 -0.04 3.06 2.98 4pepA1 TYR 175 HB3 -0.24 -0.07 -0.41 -0.04 2.98 2.22 4pepA1 TYR 175 HD2 -0.34 0.08 -0.39 -0.04 7.15 6.46 4pepA1 TYR 175 HE2 -0.03 -0.03 -0.22 -0.04 6.85 6.53 4pepA1 THR 176 H 0.16 0.61 0.10 -0.55 8.28 8.60 4pepA1 THR 176 HA -0.09 0.18 0.98 -0.75 4.39 4.71 4pepA1 THR 176 HB -0.03 -0.08 0.04 -0.04 4.32 4.21 4pepA1 THR 176 HG23 -0.04 0.03 -0.26 -0.04 1.22 0.91 4pepA1 GLY 177 H -0.01 0.07 0.14 -0.55 8.43 8.09 4pepA1 GLY 177 HA2 0.03 -0.03 0.33 -0.51 4.01 3.84 4pepA1 GLY 177 HA3 0.06 0.08 0.52 -0.51 4.01 4.16 4pepA1 SER 178 H 0.07 0.09 0.18 -0.55 8.46 8.27 4pepA1 SER 178 HA 0.21 0.12 0.75 -0.75 4.49 4.82 4pepA1 SER 178 HB2 0.06 -0.05 0.09 -0.04 3.95 4.01 4pepA1 SER 178 HB3 0.07 0.18 0.01 -0.04 3.93 4.15 4pepA1 LEU 179 H 0.03 0.06 0.10 -0.55 8.37 8.02 4pepA1 LEU 179 HA -0.37 0.20 0.37 -0.75 4.35 3.79 4pepA1 LEU 179 HB2 -0.20 -0.05 0.01 -0.04 1.64 1.36 4pepA1 LEU 179 HB3 -0.94 -0.01 -0.17 -0.04 1.64 0.48 4pepA1 LEU 179 HG -0.72 0.03 -0.14 -0.04 1.64 0.77 4pepA1 LEU 179 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.69 4pepA1 LEU 179 HD23 -0.71 0.00 -0.30 -0.04 0.89 -0.16 4pepA1 ASN 180 H -0.34 0.53 0.33 -0.55 8.53 8.51 4pepA1 ASN 180 HA -0.06 0.07 0.71 -0.75 4.76 4.73 4pepA1 ASN 180 HB2 0.05 0.01 0.15 -0.04 2.88 3.04 4pepA1 ASN 180 HB3 0.03 0.01 0.06 -0.04 2.79 2.85 4pepA1 ASN 180 HD21 0.03 -0.02 0.05 -0.04 7.03 7.06 4pepA1 ASN 180 HD22 0.14 0.07 0.09 -0.04 7.74 8.00 4pepA1 TRP 181 H 0.17 0.17 0.14 -0.55 7.97 7.91 4pepA1 TRP 181 HA -0.05 0.36 1.12 -0.75 4.62 5.30 4pepA1 TRP 181 HB2 -0.00 -0.01 0.06 -0.04 3.23 3.24 4pepA1 TRP 181 HB3 -0.01 -0.00 -0.14 -0.04 3.23 3.03 4pepA1 TRP 181 HD1 -0.00 0.04 -0.07 -0.04 7.22 7.15 4pepA1 TRP 181 HE1 -0.01 0.01 -0.14 -0.04 10.20 10.03 4pepA1 TRP 181 HE3 -0.06 0.01 -0.45 -0.04 7.59 7.05 4pepA1 TRP 181 HZ2 -0.03 -0.00 -0.14 -0.04 7.44 7.23 4pepA1 TRP 181 HZ3 -0.13 0.02 -0.28 -0.04 7.13 6.69 4pepA1 TRP 181 HH2 -0.08 -0.03 -0.18 -0.04 7.19 6.85 4pepA1 VAL 182 H 0.13 0.75 0.38 -0.55 8.24 8.95 4pepA1 VAL 182 HA 0.10 0.20 0.90 -0.75 4.13 4.57 4pepA1 VAL 182 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 4pepA1 VAL 182 HG13 0.03 0.03 -0.06 -0.04 0.97 0.93 4pepA1 VAL 182 HG23 0.00 0.02 -0.23 -0.04 0.95 0.70 4pepA1 PRO 183 HA 0.10 0.13 0.58 -0.51 4.44 4.75 4pepA1 PRO 183 HB2 0.05 0.08 -0.01 -0.04 2.28 2.36 4pepA1 PRO 183 HB3 0.05 0.06 0.14 -0.04 2.02 2.23 4pepA1 PRO 183 HG2 0.05 -0.01 0.11 -0.04 2.03 2.14 4pepA1 PRO 183 HG3 0.06 0.04 0.11 -0.04 2.03 2.20 4pepA1 PRO 183 HD2 0.06 0.02 0.26 -0.04 3.68 3.98 4pepA1 PRO 183 HD3 0.09 0.25 0.28 -0.04 3.65 4.23 4pepA1 VAL 184 H 0.12 0.63 0.41 -0.55 8.24 8.84 4pepA1 VAL 184 HA 0.14 0.08 0.50 -0.75 4.13 4.10 4pepA1 VAL 184 HB 0.06 0.05 0.05 -0.04 2.12 2.24 4pepA1 VAL 184 HG13 -0.08 -0.06 -0.15 -0.04 0.97 0.64 4pepA1 VAL 184 HG23 0.37 -0.03 -0.22 -0.04 0.95 1.03 4pepA1 SER 185 H 0.04 0.72 0.30 -0.55 8.46 8.97 4pepA1 SER 185 HA 0.01 0.17 0.66 -0.75 4.49 4.57 4pepA1 SER 185 HB2 0.01 -0.00 -0.02 -0.04 3.95 3.90 4pepA1 SER 185 HB3 0.02 -0.03 -0.04 -0.04 3.93 3.84 4pepA1 VAL 186 H -0.02 0.20 0.07 -0.55 8.24 7.93 4pepA1 VAL 186 HA -0.09 0.13 0.66 -0.75 4.13 4.08 4pepA1 VAL 186 HB -0.01 -0.08 0.05 -0.04 2.12 2.04 4pepA1 VAL 186 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 4pepA1 VAL 186 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 4pepA1 GLU 187 H -0.24 0.21 0.06 -0.55 8.60 8.08 4pepA1 GLU 187 HA -0.87 0.12 0.62 -0.75 4.29 3.40 4pepA1 GLU 187 HB2 -0.41 0.00 0.18 -0.04 2.09 1.82 4pepA1 GLU 187 HB3 -1.31 0.00 0.03 -0.04 1.99 0.67 4pepA1 GLU 187 HG2 -0.50 0.02 -0.04 -0.04 2.34 1.78 4pepA1 GLU 187 HG3 -0.26 -0.00 -0.07 -0.04 2.34 1.97 4pepA1 GLY 188 H -0.50 0.51 0.01 -0.55 8.43 7.90 4pepA1 GLY 188 HA2 -0.23 -0.01 0.38 -0.51 4.01 3.63 4pepA1 GLY 188 HA3 -0.28 0.01 0.27 -0.51 4.01 3.50 4pepA1 TYR 189 H -0.07 0.17 0.11 -0.55 8.29 7.95 4pepA1 TYR 189 HA 0.04 0.17 0.59 -0.75 4.56 4.61 4pepA1 TYR 189 HB2 0.03 0.00 -0.12 -0.04 3.06 2.93 4pepA1 TYR 189 HB3 0.12 -0.01 -0.00 -0.04 2.98 3.04 4pepA1 TYR 189 HD2 0.05 -0.00 -0.03 -0.04 7.15 7.12 4pepA1 TYR 189 HE2 0.03 0.09 -0.03 -0.04 6.85 6.90 4pepA1 TRP 190 H 0.52 0.29 0.10 -0.55 7.97 8.33 4pepA1 TRP 190 HA 0.25 0.12 0.57 -0.75 4.62 4.81 4pepA1 TRP 190 HB2 0.24 0.10 0.32 -0.04 3.23 3.85 4pepA1 TRP 190 HB3 0.33 0.02 0.18 -0.04 3.23 3.72 4pepA1 TRP 190 HD1 0.04 0.19 0.13 -0.04 7.22 7.54 4pepA1 TRP 190 HE1 0.03 0.68 0.25 -0.04 10.20 11.11 4pepA1 TRP 190 HE3 0.27 0.02 -0.05 -0.04 7.59 7.79 4pepA1 TRP 190 HZ2 -0.07 0.05 -0.10 -0.04 7.44 7.27 4pepA1 TRP 190 HZ3 0.15 0.08 -0.10 -0.04 7.13 7.22 4pepA1 TRP 190 HH2 -0.07 -0.07 -0.38 -0.04 7.19 6.63 4pepA1 GLN 191 H 0.12 0.47 0.04 -0.55 8.47 8.56 4pepA1 GLN 191 HA 0.11 0.24 0.95 -0.75 4.36 4.91 4pepA1 GLN 191 HB2 0.14 -0.11 -0.02 -0.04 2.15 2.12 4pepA1 GLN 191 HB3 0.05 -0.02 0.21 -0.04 2.02 2.22 4pepA1 GLN 191 HG2 0.05 0.03 -0.05 -0.04 2.40 2.39 4pepA1 GLN 191 HG3 0.06 0.09 -0.05 -0.04 2.39 2.45 4pepA1 GLN 191 HE21 0.13 -0.04 -0.09 -0.04 6.97 6.93 4pepA1 GLN 191 HE22 0.20 -0.05 -0.10 -0.04 7.69 7.70 4pepA1 ILE 192 H 0.05 0.77 0.43 -0.55 8.25 8.95 4pepA1 ILE 192 HA 0.05 0.19 0.91 -0.75 4.18 4.58 4pepA1 ILE 192 HB -0.00 -0.01 0.04 -0.04 1.89 1.88 4pepA1 ILE 192 HG12 -0.02 -0.00 -0.17 -0.04 1.49 1.27 4pepA1 ILE 192 HG13 -0.04 -0.09 -0.23 -0.04 1.21 0.80 4pepA1 ILE 192 HG23 0.06 0.05 -0.24 -0.04 0.93 0.75 4pepA1 ILE 192 HD13 -0.15 0.01 -0.19 -0.04 0.88 0.51 4pepA1 THR 193 H 0.01 0.24 0.17 -0.55 8.28 8.16 4pepA1 THR 193 HA 0.00 0.24 1.12 -0.75 4.39 5.00 4pepA1 THR 193 HB 0.01 -0.06 0.16 -0.04 4.32 4.40 4pepA1 THR 193 HG23 0.00 0.01 -0.19 -0.04 1.22 1.00 4pepA1 LEU 194 H -0.03 0.56 0.29 -0.55 8.37 8.64 4pepA1 LEU 194 HA -0.04 0.10 0.65 -0.75 4.35 4.31 4pepA1 LEU 194 HB2 -0.09 -0.02 -0.04 -0.04 1.64 1.44 4pepA1 LEU 194 HB3 -0.18 -0.06 0.00 -0.04 1.64 1.36 4pepA1 LEU 194 HG -0.12 -0.03 -0.13 -0.04 1.64 1.32 4pepA1 LEU 194 HD13 -0.40 -0.01 -0.17 -0.04 0.93 0.31 4pepA1 LEU 194 HD23 0.10 0.03 -0.05 -0.04 0.89 0.93 4pepA1 ASP 195 H -0.01 0.46 0.38 -0.55 8.40 8.68 4pepA1 ASP 195 HA -0.03 0.05 0.47 -0.75 4.63 4.37 4pepA1 ASP 195 HB2 -0.01 0.14 0.06 -0.04 2.71 2.86 4pepA1 ASP 195 HB3 -0.02 -0.01 -0.05 -0.04 2.70 2.58 4pepA1 SER 196 H -0.07 0.27 0.20 -0.55 8.46 8.32 4pepA1 SER 196 HA -0.14 0.54 0.53 -0.75 4.49 4.66 4pepA1 SER 196 HB2 -0.10 0.02 0.15 -0.04 3.95 3.98 4pepA1 SER 196 HB3 -0.07 0.09 0.21 -0.04 3.93 4.12 4pepA1 ILE 197 H -0.19 0.55 0.25 -0.55 8.25 8.31 4pepA1 ILE 197 HA -0.46 0.23 0.74 -0.75 4.18 3.94 4pepA1 ILE 197 HB -0.34 -0.06 -0.16 -0.04 1.89 1.29 4pepA1 ILE 197 HG12 -0.84 0.06 -0.18 -0.04 1.49 0.49 4pepA1 ILE 197 HG13 -0.50 -0.06 -0.62 -0.04 1.21 -0.02 4pepA1 ILE 197 HG23 -0.63 0.00 -0.16 -0.04 0.93 0.10 4pepA1 ILE 197 HD13 -1.00 -0.03 -0.25 -0.04 0.88 -0.44 4pepA1 THR 198 H -0.23 0.34 0.22 -0.55 8.28 8.06 4pepA1 THR 198 HA -0.10 0.13 0.84 -0.75 4.39 4.51 4pepA1 THR 198 HB -0.07 0.04 -0.12 -0.04 4.32 4.13 4pepA1 THR 198 HG23 -0.03 -0.02 -0.34 -0.04 1.22 0.79 4pepA1 MET 199 H -0.05 0.81 0.30 -0.55 8.47 8.98 4pepA1 MET 199 HA -0.01 0.23 0.78 -0.75 4.52 4.76 4pepA1 MET 199 HB2 -0.07 -0.09 -0.08 -0.04 2.15 1.88 4pepA1 MET 199 HB3 -0.03 0.03 0.06 -0.04 2.03 2.05 4pepA1 MET 199 HG2 0.02 -0.02 0.03 -0.04 2.63 2.61 4pepA1 MET 199 HG3 0.00 0.11 -0.02 -0.04 2.56 2.61 4pepA1 MET 199 HE3 0.06 0.03 -0.06 -0.04 2.10 2.09 4pepA1 ASP 200 H 0.01 0.20 0.12 -0.55 8.40 8.19 4pepA1 ASP 200 HA 0.00 0.01 0.41 -0.75 4.63 4.30 4pepA1 ASP 200 HB2 -0.00 0.08 0.10 -0.04 2.71 2.84 4pepA1 ASP 200 HB3 0.00 0.02 0.10 -0.04 2.70 2.78 4pepA1 GLY 201 H -0.01 0.09 -0.02 -0.55 8.43 7.95 4pepA1 GLY 201 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 4pepA1 GLY 201 HA3 -0.01 0.04 0.30 -0.51 4.01 3.83 4pepA1 GLU 202 H -0.02 0.60 -0.73 -0.55 8.60 7.90 4pepA1 GLU 202 HA -0.02 0.13 1.03 -0.75 4.29 4.67 4pepA1 GLU 202 HB2 -0.02 0.27 0.20 -0.04 2.09 2.50 4pepA1 GLU 202 HB3 -0.03 -0.10 -0.10 -0.04 1.99 1.73 4pepA1 GLU 202 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 4pepA1 GLU 202 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 4pepA1 THR 203 H -0.03 0.17 0.13 -0.55 8.28 8.00 4pepA1 THR 203 HA -0.07 0.28 0.78 -0.75 4.39 4.63 4pepA1 THR 203 HB -0.03 -0.02 0.22 -0.04 4.32 4.45 4pepA1 THR 203 HG23 -0.05 -0.01 0.05 -0.04 1.22 1.16 4pepA1 ILE 204 H -0.08 0.25 0.10 -0.55 8.25 7.98 4pepA1 ILE 204 HA -0.05 0.05 0.23 -0.75 4.18 3.66 4pepA1 ILE 204 HB -0.08 -0.01 0.02 -0.04 1.89 1.78 4pepA1 ILE 204 HG12 -0.14 -0.07 -0.30 -0.04 1.49 0.94 4pepA1 ILE 204 HG13 -0.14 -0.00 -0.44 -0.04 1.21 0.58 4pepA1 ILE 204 HG23 -0.06 0.03 -0.01 -0.04 0.93 0.84 4pepA1 ILE 204 HD13 -0.18 0.00 -0.16 -0.04 0.88 0.50 4pepA1 ALA 205 H -0.09 0.33 -0.54 -0.55 8.40 7.55 4pepA1 ALA 205 HA 0.03 0.02 0.31 -0.75 4.34 3.94 4pepA1 ALA 205 HB3 0.08 0.05 -0.05 -0.04 1.41 1.45 4pepA1 CYS 206 H 0.10 0.11 0.07 -0.55 8.50 8.23 4pepA1 CYS 206 HA 0.02 0.09 0.25 -0.75 4.58 4.18 4pepA1 CYS 206 HB2 -0.35 -0.02 -0.08 -0.04 2.97 2.49 4pepA1 CYS 206 HB3 -0.42 0.02 -0.42 -0.04 2.97 2.11 4pepA1 SER 207 H -0.00 0.05 -0.03 -0.55 8.46 7.93 4pepA1 SER 207 HA -0.04 0.10 0.68 -0.75 4.49 4.48 4pepA1 SER 207 HB2 -0.02 0.01 0.07 -0.04 3.95 3.98 4pepA1 SER 207 HB3 -0.02 0.07 0.02 -0.04 3.93 3.95 4pepA1 GLY 208 H -0.02 0.17 0.23 -0.55 8.43 8.25 4pepA1 GLY 208 HA2 -0.01 -0.02 0.38 -0.51 4.01 3.85 4pepA1 GLY 208 HA3 -0.00 0.08 0.53 -0.51 4.01 4.11 4pepA1 GLY 209 H -0.03 0.02 -0.71 -0.55 8.43 7.17 4pepA1 GLY 209 HA2 -0.05 0.21 0.31 -0.51 4.01 3.96 4pepA1 GLY 209 HA3 -0.02 -0.01 0.51 -0.51 4.01 3.98 4pepA1 CYS 210 H -0.06 0.96 0.33 -0.55 8.50 9.18 4pepA1 CYS 210 HA 0.04 0.17 0.72 -0.75 4.58 4.75 4pepA1 CYS 210 HB2 0.17 -0.07 0.21 -0.04 2.97 3.24 4pepA1 CYS 210 HB3 0.07 0.03 -0.13 -0.04 2.97 2.91 4pepA1 GLN 211 H 0.13 0.21 0.24 -0.55 8.47 8.50 4pepA1 GLN 211 HA 0.03 0.25 1.18 -0.75 4.36 5.07 4pepA1 GLN 211 HB2 0.08 -0.02 0.08 -0.04 2.15 2.25 4pepA1 GLN 211 HB3 0.06 -0.01 -0.00 -0.04 2.02 2.03 4pepA1 GLN 211 HG2 0.04 -0.07 -0.15 -0.04 2.40 2.19 4pepA1 GLN 211 HG3 0.04 0.15 0.01 -0.04 2.39 2.56 4pepA1 GLN 211 HE21 0.02 -0.07 -0.16 -0.04 6.97 6.72 4pepA1 GLN 211 HE22 0.04 -0.05 -0.07 -0.04 7.69 7.56 4pepA1 ALA 212 H 0.02 0.66 0.42 -0.55 8.40 8.96 4pepA1 ALA 212 HA 0.14 0.25 1.08 -0.75 4.34 5.05 4pepA1 ALA 212 HB3 -0.03 -0.02 -0.07 -0.04 1.41 1.26 4pepA1 ILE 213 H 0.02 0.45 0.42 -0.55 8.25 8.59 4pepA1 ILE 213 HA 0.08 0.34 1.07 -0.75 4.18 4.92 4pepA1 ILE 213 HB 0.08 0.01 -0.04 -0.04 1.89 1.90 4pepA1 ILE 213 HG12 -0.10 0.07 0.02 -0.04 1.49 1.43 4pepA1 ILE 213 HG13 -0.03 -0.07 -0.25 -0.04 1.21 0.83 4pepA1 ILE 213 HG23 -0.17 -0.01 -0.20 -0.04 0.93 0.51 4pepA1 ILE 213 HD13 -0.38 -0.00 -0.12 -0.04 0.88 0.34 4pepA1 VAL 214 H 0.21 0.57 0.27 -0.55 8.24 8.73 4pepA1 VAL 214 HA -0.00 0.21 0.84 -0.75 4.13 4.42 4pepA1 VAL 214 HB 0.25 -0.02 0.21 -0.04 2.12 2.52 4pepA1 VAL 214 HG13 0.08 0.00 -0.08 -0.04 0.97 0.92 4pepA1 VAL 214 HG23 -0.11 0.01 -0.10 -0.04 0.95 0.72 4pepA1 ASP 215 H 0.04 0.67 0.07 -0.55 8.40 8.63 4pepA1 ASP 215 HA 0.10 0.05 0.93 -0.75 4.63 4.96 4pepA1 ASP 215 HB2 0.06 0.04 -0.30 -0.04 2.71 2.47 4pepA1 ASP 215 HB3 0.04 0.07 -0.01 -0.04 2.70 2.75 4pepA1 THR 216 H 0.03 0.12 0.11 -0.55 8.28 7.98 4pepA1 THR 216 HA -0.02 0.17 0.48 -0.75 4.39 4.27 4pepA1 THR 216 HB -0.05 0.11 0.09 -0.04 4.32 4.43 4pepA1 THR 216 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.19 4pepA1 GLY 217 H 0.04 -0.12 -0.29 -0.55 8.43 7.52 4pepA1 GLY 217 HA2 0.02 0.13 0.42 -0.51 4.01 4.07 4pepA1 GLY 217 HA3 0.03 -0.11 0.19 -0.51 4.01 3.61 4pepA1 THR 218 H 0.05 0.32 -0.34 -0.55 8.28 7.77 4pepA1 THR 218 HA 0.08 0.11 0.78 -0.75 4.39 4.61 4pepA1 THR 218 HB 0.05 0.07 0.06 -0.04 4.32 4.46 4pepA1 THR 218 HG23 0.04 0.05 -0.11 -0.04 1.22 1.16 4pepA1 SER 219 H 0.10 0.13 0.14 -0.55 8.46 8.29 4pepA1 SER 219 HA 0.11 0.10 0.54 -0.75 4.49 4.49 4pepA1 SER 219 HB2 0.10 -0.06 0.07 -0.04 3.95 4.02 4pepA1 SER 219 HB3 0.11 0.12 0.15 -0.04 3.93 4.27 4pepA1 LEU 220 H 0.07 0.01 0.00 -0.55 8.37 7.90 4pepA1 LEU 220 HA 0.03 0.21 0.85 -0.75 4.35 4.68 4pepA1 LEU 220 HB2 0.05 -0.09 -0.08 -0.04 1.64 1.48 4pepA1 LEU 220 HB3 0.04 0.25 0.02 -0.04 1.64 1.91 4pepA1 LEU 220 HG 0.07 -0.16 -0.13 -0.04 1.64 1.37 4pepA1 LEU 220 HD13 0.07 0.01 -0.12 -0.04 0.93 0.84 4pepA1 LEU 220 HD23 0.05 0.05 -0.07 -0.04 0.89 0.88 4pepA1 LEU 221 H -0.03 0.66 0.32 -0.55 8.37 8.78 4pepA1 LEU 221 HA 0.06 0.21 0.80 -0.75 4.35 4.67 4pepA1 LEU 221 HB2 -0.15 0.02 0.12 -0.04 1.64 1.59 4pepA1 LEU 221 HB3 -0.24 -0.04 0.16 -0.04 1.64 1.48 4pepA1 LEU 221 HG 0.28 -0.01 -0.06 -0.04 1.64 1.81 4pepA1 LEU 221 HD13 -0.02 0.05 0.11 -0.04 0.93 1.03 4pepA1 LEU 221 HD23 -0.16 -0.00 -0.10 -0.04 0.89 0.59 4pepA1 THR 222 H 0.11 0.47 0.40 -0.55 8.28 8.71 4pepA1 THR 222 HA 0.01 0.35 1.00 -0.75 4.39 4.99 4pepA1 THR 222 HB -0.04 0.07 -0.03 -0.04 4.32 4.28 4pepA1 THR 222 HG23 0.03 0.02 -0.36 -0.04 1.22 0.87 4pepA1 GLY 223 H -0.26 0.62 0.43 -0.55 8.43 8.68 4pepA1 GLY 223 HA2 -1.12 0.19 0.65 -0.51 4.01 3.22 4pepA1 GLY 223 HA3 -1.90 -0.01 0.30 -0.51 4.01 1.89 4pepA1 PRO 224 HA -0.20 0.02 0.40 -0.51 4.44 4.14 4pepA1 PRO 224 HB2 -0.12 -0.03 0.10 -0.04 2.28 2.19 4pepA1 PRO 224 HB3 -0.18 0.08 0.12 -0.04 2.02 2.00 4pepA1 PRO 224 HG2 -0.22 -0.17 0.16 -0.04 2.03 1.76 4pepA1 PRO 224 HG3 -0.12 0.15 0.09 -0.04 2.03 2.10 4pepA1 PRO 224 HD2 -1.90 0.09 0.19 -0.04 3.68 2.02 4pepA1 PRO 224 HD3 -0.96 0.32 0.03 -0.04 3.65 3.00 4pepA1 THR 225 H -0.12 0.19 0.12 -0.55 8.28 7.92 4pepA1 THR 225 HA -0.09 0.07 0.36 -0.75 4.39 3.97 4pepA1 THR 225 HB -0.04 0.10 0.01 -0.04 4.32 4.35 4pepA1 THR 225 HG23 -0.05 0.00 -0.03 -0.04 1.22 1.10 4pepA1 SER 226 H -0.07 0.05 -0.28 -0.55 8.46 7.61 4pepA1 SER 226 HA -0.03 0.14 0.41 -0.75 4.49 4.26 4pepA1 SER 226 HB2 -0.01 0.08 -0.02 -0.04 3.95 3.96 4pepA1 SER 226 HB3 -0.02 0.01 0.06 -0.04 3.93 3.95 4pepA1 ALA 227 H -0.06 0.21 -0.12 -0.55 8.40 7.88 4pepA1 ALA 227 HA 0.04 0.14 0.61 -0.75 4.34 4.38 4pepA1 ALA 227 HB3 0.15 0.03 0.09 -0.04 1.41 1.64 4pepA1 ILE 228 H -0.12 0.44 -0.19 -0.55 8.25 7.84 4pepA1 ILE 228 HA -0.02 0.05 0.28 -0.75 4.18 3.74 4pepA1 ILE 228 HB -0.08 0.00 -0.15 -0.04 1.89 1.63 4pepA1 ILE 228 HG12 -0.36 0.02 -0.37 -0.04 1.49 0.73 4pepA1 ILE 228 HG13 -0.14 0.35 -0.23 -0.04 1.21 1.16 4pepA1 ILE 228 HG23 0.04 -0.03 -0.44 -0.04 0.93 0.46 4pepA1 ILE 228 HD13 0.03 -0.01 -0.21 -0.04 0.88 0.64 4pepA1 ALA 229 H -0.04 0.43 -0.32 -0.55 8.40 7.93 4pepA1 ALA 229 HA -0.02 0.02 0.34 -0.75 4.34 3.92 4pepA1 ALA 229 HB3 -0.02 0.06 0.09 -0.04 1.41 1.51 4pepA1 ASN 230 H -0.02 0.25 -0.31 -0.55 8.53 7.90 4pepA1 ASN 230 HA -0.03 0.03 0.43 -0.75 4.76 4.44 4pepA1 ASN 230 HB2 -0.01 0.18 0.18 -0.04 2.88 3.20 4pepA1 ASN 230 HB3 -0.02 0.01 0.08 -0.04 2.79 2.82 4pepA1 ASN 230 HD21 0.00 -0.05 0.02 -0.04 7.03 6.96 4pepA1 ASN 230 HD22 0.00 0.07 0.05 -0.04 7.74 7.81 4pepA1 ILE 231 H -0.08 0.38 -0.18 -0.55 8.25 7.82 4pepA1 ILE 231 HA -0.18 0.03 0.43 -0.75 4.18 3.70 4pepA1 ILE 231 HB -0.32 0.09 0.09 -0.04 1.89 1.71 4pepA1 ILE 231 HG12 -0.18 -0.02 -0.10 -0.04 1.49 1.15 4pepA1 ILE 231 HG13 -0.06 0.19 0.04 -0.04 1.21 1.35 4pepA1 ILE 231 HG23 -1.11 -0.02 -0.18 -0.04 0.93 -0.42 4pepA1 ILE 231 HD13 0.03 -0.04 -0.18 -0.04 0.88 0.65 4pepA1 GLN 232 H -0.10 0.60 -0.09 -0.55 8.47 8.34 4pepA1 GLN 232 HA -0.04 -0.03 0.34 -0.75 4.36 3.88 4pepA1 GLN 232 HB2 -0.02 0.15 0.11 -0.04 2.15 2.35 4pepA1 GLN 232 HB3 0.01 0.02 -0.00 -0.04 2.02 2.01 4pepA1 GLN 232 HG2 -0.01 0.18 -0.21 -0.04 2.40 2.31 4pepA1 GLN 232 HG3 0.02 -0.05 -0.13 -0.04 2.39 2.19 4pepA1 GLN 232 HE21 0.13 0.32 -0.01 -0.04 6.97 7.37 4pepA1 GLN 232 HE22 0.07 -0.11 -0.15 -0.04 7.69 7.45 4pepA1 SER 233 H -0.04 0.40 -0.39 -0.55 8.46 7.87 4pepA1 SER 233 HA -0.01 0.06 0.46 -0.75 4.49 4.25 4pepA1 SER 233 HB2 -0.03 0.16 0.25 -0.04 3.95 4.29 4pepA1 SER 233 HB3 -0.02 -0.03 -0.02 -0.04 3.93 3.81 4pepA1 ASP 234 H -0.06 0.52 0.03 -0.55 8.40 8.35 4pepA1 ASP 234 HA -0.02 0.00 0.42 -0.75 4.63 4.28 4pepA1 ASP 234 HB2 -0.11 0.12 0.11 -0.04 2.71 2.79 4pepA1 ASP 234 HB3 -0.06 -0.07 0.05 -0.04 2.70 2.59 4pepA1 ILE 235 H -0.04 0.28 -0.46 -0.55 8.25 7.49 4pepA1 ILE 235 HA 0.05 0.21 0.91 -0.75 4.18 4.59 4pepA1 ILE 235 HB 0.17 -0.03 0.05 -0.04 1.89 2.04 4pepA1 ILE 235 HG12 -0.03 0.11 -0.01 -0.04 1.49 1.52 4pepA1 ILE 235 HG13 0.08 0.01 -0.30 -0.04 1.21 0.97 4pepA1 ILE 235 HG23 -0.16 0.04 -0.14 -0.04 0.93 0.62 4pepA1 ILE 235 HD13 0.19 -0.03 -0.10 -0.04 0.88 0.90 4pepA1 GLY 236 H 0.02 0.33 -0.08 -0.55 8.43 8.15 4pepA1 GLY 236 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 4pepA1 GLY 236 HA3 0.04 -0.00 0.63 -0.51 4.01 4.17 4pepA1 ALA 237 H 0.03 0.65 0.23 -0.55 8.40 8.77 4pepA1 ALA 237 HA 0.05 0.37 0.82 -0.75 4.34 4.83 4pepA1 ALA 237 HB3 0.06 -0.04 0.02 -0.04 1.41 1.41 4pepA1 SER 238 H 0.03 0.60 0.19 -0.55 8.46 8.73 4pepA1 SER 238 HA 0.02 0.08 0.77 -0.75 4.49 4.60 4pepA1 SER 238 HB2 0.02 0.04 -0.24 -0.04 3.95 3.73 4pepA1 SER 238 HB3 0.02 -0.03 -0.05 -0.04 3.93 3.83 4pepA1 GLU 239 H 0.02 0.11 0.13 -0.55 8.60 8.31 4pepA1 GLU 239 HA 0.02 0.22 0.58 -0.75 4.29 4.37 4pepA1 GLU 239 HB2 0.02 -0.07 0.14 -0.04 2.09 2.13 4pepA1 GLU 239 HB3 0.01 -0.04 0.06 -0.04 1.99 1.99 4pepA1 GLU 239 HG2 0.02 0.09 -0.02 -0.04 2.34 2.38 4pepA1 GLU 239 HG3 0.02 0.29 0.05 -0.04 2.34 2.66 4pepA1 ASN 240 H 0.02 0.49 0.21 -0.55 8.53 8.71 4pepA1 ASN 240 HA 0.02 0.10 0.56 -0.75 4.76 4.69 4pepA1 ASN 240 HB2 0.02 0.02 0.11 -0.04 2.88 2.99 4pepA1 ASN 240 HB3 0.02 0.09 0.08 -0.04 2.79 2.94 4pepA1 ASN 240 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 4pepA1 ASN 240 HD22 0.02 0.08 0.04 -0.04 7.74 7.83 4pepA1 SER 241 H 0.01 0.14 0.15 -0.55 8.46 8.21 4pepA1 SER 241 HA 0.01 0.18 0.51 -0.75 4.49 4.43 4pepA1 SER 241 HB2 0.01 0.04 0.10 -0.04 3.95 4.06 4pepA1 SER 241 HB3 0.01 0.03 0.12 -0.04 3.93 4.06 4pepA1 ASP 242 H 0.01 0.04 -0.13 -0.55 8.40 7.77 4pepA1 ASP 242 HA 0.01 0.22 0.65 -0.75 4.63 4.76 4pepA1 ASP 242 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 4pepA1 ASP 242 HB3 0.01 0.06 0.14 -0.04 2.70 2.87 4pepA1 GLY 243 H 0.02 0.36 -0.64 -0.55 8.43 7.61 4pepA1 GLY 243 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 4pepA1 GLY 243 HA3 0.02 0.13 0.62 -0.51 4.01 4.28 4pepA1 GLU 244 H 0.02 0.11 -0.42 -0.55 8.60 7.77 4pepA1 GLU 244 HA 0.03 0.08 0.32 -0.75 4.29 3.97 4pepA1 GLU 244 HB2 0.03 -0.08 -0.03 -0.04 2.09 1.97 4pepA1 GLU 244 HB3 0.03 0.04 0.05 -0.04 1.99 2.07 4pepA1 GLU 244 HG2 0.03 0.08 0.02 -0.04 2.34 2.43 4pepA1 GLU 244 HG3 0.02 -0.11 -0.10 -0.04 2.34 2.11 4pepA1 MET 245 H 0.05 0.15 0.09 -0.55 8.47 8.21 4pepA1 MET 245 HA 0.04 0.25 0.84 -0.75 4.52 4.90 4pepA1 MET 245 HB2 0.07 -0.04 0.25 -0.04 2.15 2.39 4pepA1 MET 245 HB3 0.06 0.01 0.16 -0.04 2.03 2.22 4pepA1 MET 245 HG2 0.05 0.00 -0.01 -0.04 2.63 2.63 4pepA1 MET 245 HG3 0.06 0.00 -0.00 -0.04 2.56 2.59 4pepA1 MET 245 HE3 0.03 -0.00 -0.12 -0.04 2.10 1.96 4pepA1 VAL 246 H 0.04 0.15 -0.17 -0.55 8.24 7.71 4pepA1 VAL 246 HA 0.04 0.12 0.56 -0.75 4.13 4.10 4pepA1 VAL 246 HB 0.03 0.06 0.14 -0.04 2.12 2.30 4pepA1 VAL 246 HG13 0.03 -0.02 -0.00 -0.04 0.97 0.93 4pepA1 VAL 246 HG23 0.03 0.07 -0.04 -0.04 0.95 0.97 4pepA1 ILE 247 H 0.05 0.80 0.46 -0.55 8.25 9.00 4pepA1 ILE 247 HA 0.05 0.20 0.68 -0.75 4.18 4.36 4pepA1 ILE 247 HB 0.08 0.07 -0.38 -0.04 1.89 1.61 4pepA1 ILE 247 HG12 0.08 -0.04 -0.15 -0.04 1.49 1.34 4pepA1 ILE 247 HG13 0.06 0.04 0.06 -0.04 1.21 1.34 4pepA1 ILE 247 HG23 0.09 -0.03 -0.55 -0.04 0.93 0.40 4pepA1 ILE 247 HD13 0.12 0.12 -0.36 -0.04 0.88 0.71 4pepA1 SER 248 H 0.04 0.28 0.16 -0.55 8.46 8.40 4pepA1 SER 248 HA 0.03 0.10 0.77 -0.75 4.49 4.63 4pepA1 SER 248 HB2 0.02 0.06 0.12 -0.04 3.95 4.12 4pepA1 SER 248 HB3 0.03 0.12 0.19 -0.04 3.93 4.23 4pepA1 CYS 249 H 0.02 0.25 0.22 -0.55 8.50 8.45 4pepA1 CYS 249 HA 0.02 0.11 0.29 -0.75 4.58 4.25 4pepA1 CYS 249 HB2 0.01 -0.00 0.08 -0.04 2.97 3.02 4pepA1 CYS 249 HB3 0.01 0.03 0.01 -0.04 2.97 2.98 4pepA1 SER 250 H 0.02 0.05 -0.36 -0.55 8.46 7.62 4pepA1 SER 250 HA 0.01 0.07 0.35 -0.75 4.49 4.17 4pepA1 SER 250 HB2 0.02 0.03 -0.03 -0.04 3.95 3.92 4pepA1 SER 250 HB3 0.01 0.05 0.00 -0.04 3.93 3.95 4pepA1 SER 251 H 0.03 0.59 -0.25 -0.55 8.46 8.29 4pepA1 SER 251 HA 0.04 0.02 0.36 -0.75 4.49 4.15 4pepA1 SER 251 HB2 0.06 0.06 0.02 -0.04 3.95 4.05 4pepA1 SER 251 HB3 0.08 0.04 0.06 -0.04 3.93 4.07 4pepA1 ILE 252 H 0.02 0.35 -0.41 -0.55 8.25 7.66 4pepA1 ILE 252 HA -0.03 0.03 0.31 -0.75 4.18 3.73 4pepA1 ILE 252 HB -0.00 0.22 0.12 -0.04 1.89 2.18 4pepA1 ILE 252 HG12 -0.05 0.09 -0.17 -0.04 1.49 1.32 4pepA1 ILE 252 HG13 0.00 -0.05 -0.07 -0.04 1.21 1.05 4pepA1 ILE 252 HG23 -0.03 -0.03 -0.23 -0.04 0.93 0.60 4pepA1 ILE 252 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 4pepA1 ASP 253 H 0.00 0.21 -0.12 -0.55 8.40 7.95 4pepA1 ASP 253 HA -0.00 0.04 0.44 -0.75 4.63 4.36 4pepA1 ASP 253 HB2 0.01 0.08 0.05 -0.04 2.71 2.80 4pepA1 ASP 253 HB3 0.00 -0.03 0.09 -0.04 2.70 2.72 4pepA1 SER 254 H 0.02 0.13 -0.40 -0.55 8.46 7.66 4pepA1 SER 254 HA 0.02 0.12 0.83 -0.75 4.49 4.70 4pepA1 SER 254 HB2 0.03 -0.00 -0.09 -0.04 3.95 3.84 4pepA1 SER 254 HB3 0.02 -0.08 0.03 -0.04 3.93 3.86 4pepA1 LEU 255 H 0.04 0.91 0.21 -0.55 8.37 8.98 4pepA1 LEU 255 HA 0.07 0.06 0.65 -0.75 4.35 4.38 4pepA1 LEU 255 HB2 0.11 0.12 0.16 -0.04 1.64 1.98 4pepA1 LEU 255 HB3 0.22 0.11 0.02 -0.04 1.64 1.95 4pepA1 LEU 255 HG 0.23 -0.02 0.06 -0.04 1.64 1.86 4pepA1 LEU 255 HD13 0.08 -0.01 0.06 -0.04 0.93 1.02 4pepA1 LEU 255 HD23 0.18 -0.00 0.03 -0.04 0.89 1.06 4pepA1 PRO 256 HA 0.07 0.07 0.55 -0.51 4.44 4.62 4pepA1 PRO 256 HB2 0.06 -0.06 0.21 -0.04 2.28 2.44 4pepA1 PRO 256 HB3 0.05 0.03 0.16 -0.04 2.02 2.22 4pepA1 PRO 256 HG2 0.08 0.04 -0.03 -0.04 2.03 2.07 4pepA1 PRO 256 HG3 0.05 0.01 0.09 -0.04 2.03 2.13 4pepA1 PRO 256 HD2 0.12 0.10 0.21 -0.04 3.68 4.06 4pepA1 PRO 256 HD3 0.07 0.17 0.25 -0.04 3.65 4.10 4pepA1 ASP 257 H 0.10 0.04 0.20 -0.55 8.40 8.19 4pepA1 ASP 257 HA 0.29 0.21 0.74 -0.75 4.63 5.12 4pepA1 ASP 257 HB2 0.11 -0.10 -0.02 -0.04 2.71 2.65 4pepA1 ASP 257 HB3 0.17 0.03 -0.14 -0.04 2.70 2.71 4pepA1 ILE 258 H 0.38 0.61 0.33 -0.55 8.25 9.03 4pepA1 ILE 258 HA 0.01 0.30 0.81 -0.75 4.18 4.54 4pepA1 ILE 258 HB 0.23 0.02 0.16 -0.04 1.89 2.25 4pepA1 ILE 258 HG12 -0.16 -0.02 -0.10 -0.04 1.49 1.17 4pepA1 ILE 258 HG13 -0.06 0.05 -0.23 -0.04 1.21 0.94 4pepA1 ILE 258 HG23 -0.10 -0.03 -0.17 -0.04 0.93 0.59 4pepA1 ILE 258 HD13 -0.66 -0.01 -0.10 -0.04 0.88 0.07 4pepA1 VAL 259 H -0.03 0.54 0.23 -0.55 8.24 8.43 4pepA1 VAL 259 HA 0.19 0.17 0.62 -0.75 4.13 4.36 4pepA1 VAL 259 HB -0.00 -0.02 -0.00 -0.04 2.12 2.06 4pepA1 VAL 259 HG13 0.03 -0.01 -0.34 -0.04 0.97 0.61 4pepA1 VAL 259 HG23 0.07 0.02 -0.25 -0.04 0.95 0.75 4pepA1 PHE 260 H 0.43 0.55 0.09 -0.55 8.34 8.85 4pepA1 PHE 260 HA -0.01 0.22 0.81 -0.75 4.62 4.89 4pepA1 PHE 260 HB2 0.23 0.11 0.16 -0.04 3.15 3.61 4pepA1 PHE 260 HB3 -0.00 -0.01 -0.07 -0.04 3.06 2.94 4pepA1 PHE 260 HD2 0.02 0.10 -0.06 -0.04 7.28 7.29 4pepA1 PHE 260 HE2 0.03 -0.01 -0.12 -0.04 7.38 7.24 4pepA1 PHE 260 HZ 0.26 -0.03 -0.12 -0.04 7.32 7.38 4pepA1 THR 261 H 0.03 0.50 0.18 -0.55 8.28 8.44 4pepA1 THR 261 HA 0.05 0.33 0.75 -0.75 4.39 4.77 4pepA1 THR 261 HB -0.01 -0.10 0.01 -0.04 4.32 4.18 4pepA1 THR 261 HG23 -0.01 -0.02 -0.29 -0.04 1.22 0.86 4pepA1 ILE 262 H 0.15 0.87 0.23 -0.55 8.25 8.95 4pepA1 ILE 262 HA 0.06 0.09 0.98 -0.75 4.18 4.56 4pepA1 ILE 262 HB 0.26 0.07 -0.01 -0.04 1.89 2.16 4pepA1 ILE 262 HG12 -0.06 -0.02 -0.13 -0.04 1.49 1.25 4pepA1 ILE 262 HG13 0.09 -0.04 -0.63 -0.04 1.21 0.59 4pepA1 ILE 262 HG23 0.00 0.03 -0.12 -0.04 0.93 0.80 4pepA1 ILE 262 HD13 -0.21 0.02 -0.16 -0.04 0.88 0.48 4pepA1 ASP 263 H 0.03 0.28 0.19 -0.55 8.40 8.35 4pepA1 ASP 263 HA 0.03 0.05 0.35 -0.75 4.63 4.31 4pepA1 ASP 263 HB2 0.05 -0.00 0.10 -0.04 2.71 2.82 4pepA1 ASP 263 HB3 0.07 0.10 -0.04 -0.04 2.70 2.79 4pepA1 GLY 264 H 0.02 -0.01 -0.44 -0.55 8.43 7.45 4pepA1 GLY 264 HA2 -0.01 -0.06 0.23 -0.51 4.01 3.66 4pepA1 GLY 264 HA3 0.00 0.12 0.43 -0.51 4.01 4.04 4pepA1 VAL 265 H 0.01 0.75 -0.26 -0.55 8.24 8.18 4pepA1 VAL 265 HA -0.13 0.14 0.88 -0.75 4.13 4.28 4pepA1 VAL 265 HB -0.11 -0.00 0.04 -0.04 2.12 2.01 4pepA1 VAL 265 HG13 0.02 0.01 -0.00 -0.04 0.97 0.96 4pepA1 VAL 265 HG23 -0.52 -0.00 -0.08 -0.04 0.95 0.31 4pepA1 GLN 266 H -0.22 0.16 0.15 -0.55 8.47 8.01 4pepA1 GLN 266 HA -0.10 0.14 0.64 -0.75 4.36 4.28 4pepA1 GLN 266 HB2 -0.09 0.01 0.08 -0.04 2.15 2.11 4pepA1 GLN 266 HB3 -0.03 -0.03 -0.15 -0.04 2.02 1.77 4pepA1 GLN 266 HG2 -0.03 -0.02 -0.21 -0.04 2.40 2.10 4pepA1 GLN 266 HG3 -0.06 0.04 -0.11 -0.04 2.39 2.22 4pepA1 GLN 266 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 4pepA1 GLN 266 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.62 4pepA1 TYR 267 H 0.10 0.57 0.19 -0.55 8.29 8.60 4pepA1 TYR 267 HA 0.04 0.27 0.98 -0.75 4.56 5.10 4pepA1 TYR 267 HB2 0.12 -0.04 0.20 -0.04 3.06 3.31 4pepA1 TYR 267 HB3 -0.33 0.04 0.00 -0.04 2.98 2.65 4pepA1 TYR 267 HD2 -0.31 0.04 -0.08 -0.04 7.15 6.76 4pepA1 TYR 267 HE2 -0.11 0.03 -0.10 -0.04 6.85 6.64 4pepA1 PRO 268 HA 0.26 0.12 0.56 -0.51 4.44 4.87 4pepA1 PRO 268 HB2 0.13 0.02 -0.12 -0.04 2.28 2.27 4pepA1 PRO 268 HB3 0.12 -0.04 -0.06 -0.04 2.02 1.99 4pepA1 PRO 268 HG2 0.15 0.06 0.06 -0.04 2.03 2.25 4pepA1 PRO 268 HG3 0.08 0.03 0.00 -0.04 2.03 2.10 4pepA1 PRO 268 HD2 0.20 0.20 0.18 -0.04 3.68 4.21 4pepA1 PRO 268 HD3 0.06 0.09 -0.23 -0.04 3.65 3.54 4pepA1 LEU 269 H 0.31 0.54 0.28 -0.55 8.37 8.96 4pepA1 LEU 269 HA 0.20 0.10 0.80 -0.75 4.35 4.70 4pepA1 LEU 269 HB2 0.52 0.06 0.06 -0.04 1.64 2.24 4pepA1 LEU 269 HB3 0.53 -0.09 0.16 -0.04 1.64 2.20 4pepA1 LEU 269 HG 0.22 -0.02 0.00 -0.04 1.64 1.81 4pepA1 LEU 269 HD13 0.10 0.05 -0.00 -0.04 0.93 1.04 4pepA1 LEU 269 HD23 0.32 -0.03 -0.12 -0.04 0.89 1.03 4pepA1 SER 270 H 0.06 0.19 0.12 -0.55 8.46 8.29 4pepA1 SER 270 HA 0.05 0.22 0.70 -0.75 4.49 4.70 4pepA1 SER 270 HB2 -0.02 0.12 0.10 -0.04 3.95 4.11 4pepA1 SER 270 HB3 0.01 0.06 0.07 -0.04 3.93 4.02 4pepA1 PRO 271 HA -1.84 0.01 0.34 -0.51 4.44 2.44 4pepA1 PRO 271 HB2 -0.17 -0.01 0.07 -0.04 2.28 2.13 4pepA1 PRO 271 HB3 -0.22 0.02 0.07 -0.04 2.02 1.84 4pepA1 PRO 271 HG2 -0.07 0.23 0.13 -0.04 2.03 2.28 4pepA1 PRO 271 HG3 0.00 0.21 -0.12 -0.04 2.03 2.08 4pepA1 PRO 271 HD2 -0.06 0.03 0.16 -0.04 3.68 3.76 4pepA1 PRO 271 HD3 0.01 0.22 -0.03 -0.04 3.65 3.81 4pepA1 SER 272 H -0.16 0.07 -0.43 -0.55 8.46 7.39 4pepA1 SER 272 HA -0.09 0.07 0.35 -0.75 4.49 4.07 4pepA1 SER 272 HB2 -0.06 0.01 0.04 -0.04 3.95 3.90 4pepA1 SER 272 HB3 -0.07 -0.05 0.01 -0.04 3.93 3.79 4pepA1 ALA 273 H -0.13 0.45 -0.26 -0.55 8.40 7.91 4pepA1 ALA 273 HA -0.02 0.12 0.73 -0.75 4.34 4.42 4pepA1 ALA 273 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 4pepA1 TYR 274 H -0.10 0.33 -0.01 -0.55 8.29 7.96 4pepA1 TYR 274 HA -0.03 0.05 0.45 -0.75 4.56 4.27 4pepA1 TYR 274 HB2 0.01 -0.13 0.05 -0.04 3.06 2.95 4pepA1 TYR 274 HB3 0.07 -0.02 -0.04 -0.04 2.98 2.95 4pepA1 TYR 274 HD2 0.23 -0.03 -0.31 -0.04 7.15 6.99 4pepA1 TYR 274 HE2 0.15 0.00 -0.02 -0.04 6.85 6.94 4pepA1 ILE 275 H -0.05 0.48 -0.29 -0.55 8.25 7.85 4pepA1 ILE 275 HA 0.18 0.13 0.97 -0.75 4.18 4.70 4pepA1 ILE 275 HB 0.00 0.05 -0.04 -0.04 1.89 1.86 4pepA1 ILE 275 HG12 0.06 -0.08 -0.16 -0.04 1.49 1.26 4pepA1 ILE 275 HG13 0.14 -0.01 -0.19 -0.04 1.21 1.11 4pepA1 ILE 275 HG23 0.06 0.01 -0.32 -0.04 0.93 0.64 4pepA1 ILE 275 HD13 0.20 0.03 -0.18 -0.04 0.88 0.89 4pepA1 LEU 276 H 0.07 0.60 0.17 -0.55 8.37 8.66 4pepA1 LEU 276 HA 0.03 0.17 0.68 -0.75 4.35 4.47 4pepA1 LEU 276 HB2 0.05 -0.11 0.02 -0.04 1.64 1.56 4pepA1 LEU 276 HB3 0.03 0.01 -0.07 -0.04 1.64 1.57 4pepA1 LEU 276 HG 0.06 0.03 -0.27 -0.04 1.64 1.42 4pepA1 LEU 276 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.83 4pepA1 LEU 276 HD23 0.04 0.04 -0.17 -0.04 0.89 0.76 4pepA1 GLN 277 H 0.01 0.24 0.14 -0.55 8.47 8.32 4pepA1 GLN 277 HA 0.02 0.24 0.91 -0.75 4.36 4.78 4pepA1 GLN 277 HB2 0.01 0.03 -0.09 -0.04 2.15 2.06 4pepA1 GLN 277 HB3 0.00 0.03 0.12 -0.04 2.02 2.14 4pepA1 GLN 277 HG2 0.00 -0.05 -0.24 -0.04 2.40 2.06 4pepA1 GLN 277 HG3 0.01 -0.04 -0.19 -0.04 2.39 2.13 4pepA1 GLN 277 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.88 4pepA1 GLN 277 HE22 -0.00 0.07 -0.04 -0.04 7.69 7.68 4pepA1 ASP 278 H 0.01 0.82 0.14 -0.55 8.40 8.82 4pepA1 ASP 278 HA -0.00 0.07 0.74 -0.75 4.63 4.68 4pepA1 ASP 278 HB2 0.01 0.03 0.01 -0.04 2.71 2.72 4pepA1 ASP 278 HB3 -0.00 -0.01 -0.00 -0.04 2.70 2.65 4pepA1 ASP 279 H -0.00 0.17 0.07 -0.55 8.40 8.09 4pepA1 ASP 279 HA -0.00 0.02 0.36 -0.75 4.63 4.25 4pepA1 ASP 279 HB2 -0.01 -0.00 0.02 -0.04 2.71 2.68 4pepA1 ASP 279 HB3 -0.00 0.08 0.16 -0.04 2.70 2.90 4pepA1 ASP 280 H 0.00 0.08 -0.09 -0.55 8.40 7.85 4pepA1 ASP 280 HA 0.01 -0.03 0.29 -0.75 4.63 4.14 4pepA1 ASP 280 HB2 0.00 0.13 -0.40 -0.04 2.71 2.40 4pepA1 ASP 280 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 4pepA1 SER 281 H 0.01 0.50 -0.69 -0.55 8.46 7.73 4pepA1 SER 281 HA 0.02 0.12 0.85 -0.75 4.49 4.72 4pepA1 SER 281 HB2 0.01 0.23 0.19 -0.04 3.95 4.34 4pepA1 SER 281 HB3 0.02 -0.05 -0.05 -0.04 3.93 3.81 4pepA1 CYS 282 H 0.03 0.31 0.25 -0.55 8.50 8.53 4pepA1 CYS 282 HA 0.03 0.42 1.01 -0.75 4.58 5.28 4pepA1 CYS 282 HB2 0.04 0.10 -0.06 -0.04 2.97 3.01 4pepA1 CYS 282 HB3 0.05 0.06 -0.20 -0.04 2.97 2.84 4pepA1 THR 283 H 0.05 0.61 0.28 -0.55 8.28 8.68 4pepA1 THR 283 HA 0.07 0.17 0.71 -0.75 4.39 4.58 4pepA1 THR 283 HB 0.06 -0.08 -0.00 -0.04 4.32 4.26 4pepA1 THR 283 HG23 0.04 -0.02 -0.30 -0.04 1.22 0.90 4pepA1 SER 284 H 0.10 0.27 0.21 -0.55 8.46 8.49 4pepA1 SER 284 HA 0.21 0.12 0.54 -0.75 4.49 4.60 4pepA1 SER 284 HB2 0.15 0.09 0.17 -0.04 3.95 4.32 4pepA1 SER 284 HB3 0.15 0.07 0.10 -0.04 3.93 4.21 4pepA1 GLY 285 H 0.23 0.46 0.37 -0.55 8.43 8.94 4pepA1 GLY 285 HA2 0.05 0.10 0.61 -0.51 4.01 4.26 4pepA1 GLY 285 HA3 0.00 0.11 0.35 -0.51 4.01 3.97 4pepA1 PHE 286 H 0.33 0.03 -0.12 -0.55 8.34 8.02 4pepA1 PHE 286 HA 0.11 0.27 0.98 -0.75 4.62 5.23 4pepA1 PHE 286 HB2 0.06 -0.02 -0.01 -0.04 3.15 3.14 4pepA1 PHE 286 HB3 0.08 -0.01 -0.03 -0.04 3.06 3.06 4pepA1 PHE 286 HD2 0.16 -0.03 -0.07 -0.04 7.28 7.30 4pepA1 PHE 286 HE2 -0.07 0.02 -0.11 -0.04 7.38 7.18 4pepA1 PHE 286 HZ -0.06 0.02 -0.10 -0.04 7.32 7.14 4pepA1 GLU 287 H 0.17 0.65 0.37 -0.55 8.60 9.24 4pepA1 GLU 287 HA 0.08 0.09 0.72 -0.75 4.29 4.42 4pepA1 GLU 287 HB2 0.07 0.02 -0.32 -0.04 2.09 1.83 4pepA1 GLU 287 HB3 0.04 -0.05 -0.11 -0.04 1.99 1.83 4pepA1 GLU 287 HG2 0.05 -0.04 0.07 -0.04 2.34 2.38 4pepA1 GLU 287 HG3 0.06 0.04 -0.08 -0.04 2.34 2.31 4pepA1 GLY 288 H 0.01 0.21 0.12 -0.55 8.43 8.23 4pepA1 GLY 288 HA2 -0.09 0.11 0.64 -0.51 4.01 4.16 4pepA1 GLY 288 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.80 4pepA1 MET 289 H -0.13 0.80 0.26 -0.55 8.47 8.85 4pepA1 MET 289 HA -0.05 0.06 0.62 -0.75 4.52 4.40 4pepA1 MET 289 HB2 -0.03 0.01 -0.43 -0.04 2.15 1.65 4pepA1 MET 289 HB3 -0.06 -0.03 -0.07 -0.04 2.03 1.83 4pepA1 MET 289 HG2 -0.03 0.06 -0.18 -0.04 2.63 2.44 4pepA1 MET 289 HG3 -0.02 0.04 0.08 -0.04 2.56 2.62 4pepA1 MET 289 HE3 -0.01 -0.02 -0.12 -0.04 2.10 1.91 4pepA1 ASP 290 H -0.05 0.20 0.13 -0.55 8.40 8.12 4pepA1 ASP 290 HA -0.10 -0.01 0.63 -0.75 4.63 4.40 4pepA1 ASP 290 HB2 -0.04 0.05 0.21 -0.04 2.71 2.89 4pepA1 ASP 290 HB3 -0.04 0.09 0.08 -0.04 2.70 2.78 4pepA1 VAL 291 H -0.08 0.15 0.05 -0.55 8.24 7.81 4pepA1 VAL 291 HA -0.03 0.22 0.72 -0.75 4.13 4.29 4pepA1 VAL 291 HB -0.06 -0.03 0.12 -0.04 2.12 2.10 4pepA1 VAL 291 HG13 -0.03 0.00 -0.09 -0.04 0.97 0.81 4pepA1 VAL 291 HG23 -0.05 0.04 -0.33 -0.04 0.95 0.58 4pepA1 PRO 292 HA -0.00 0.08 0.63 -0.51 4.44 4.64 4pepA1 PRO 292 HB2 -0.00 0.11 -0.02 -0.04 2.28 2.32 4pepA1 PRO 292 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.98 4pepA1 PRO 292 HG2 -0.00 0.05 0.11 -0.04 2.03 2.14 4pepA1 PRO 292 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 4pepA1 PRO 292 HD2 -0.01 0.20 0.04 -0.04 3.68 3.87 4pepA1 PRO 292 HD3 -0.03 -0.03 -0.41 -0.04 3.65 3.14 4pepA1 THR 293 H 0.01 1.00 0.42 -0.55 8.28 9.17 4pepA1 THR 293 HA 0.03 0.16 0.71 -0.75 4.39 4.54 4pepA1 THR 293 HB 0.06 -0.16 0.12 -0.04 4.32 4.31 4pepA1 THR 293 HG23 0.06 0.04 -0.17 -0.04 1.22 1.12 4pepA1 SER 294 H 0.03 0.10 0.13 -0.55 8.46 8.17 4pepA1 SER 294 HA 0.01 0.17 0.62 -0.75 4.49 4.54 4pepA1 SER 294 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 4pepA1 SER 294 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 4pepA1 SER 295 H 0.02 0.04 0.03 -0.55 8.46 8.01 4pepA1 SER 295 HA 0.02 0.19 0.49 -0.75 4.49 4.43 4pepA1 SER 295 HB2 0.02 0.07 0.12 -0.04 3.95 4.11 4pepA1 SER 295 HB3 0.01 -0.01 0.06 -0.04 3.93 3.96 4pepA1 GLY 296 H 0.02 0.30 -1.10 -0.55 8.43 7.10 4pepA1 GLY 296 HA2 0.03 0.06 0.20 -0.51 4.01 3.79 4pepA1 GLY 296 HA3 0.05 0.24 0.87 -0.51 4.01 4.67 4pepA1 GLU 297 H 0.05 0.23 0.16 -0.55 8.60 8.49 4pepA1 GLU 297 HA -0.01 0.08 0.61 -0.75 4.29 4.21 4pepA1 GLU 297 HB2 0.01 0.01 0.18 -0.04 2.09 2.25 4pepA1 GLU 297 HB3 -0.07 -0.03 0.05 -0.04 1.99 1.90 4pepA1 GLU 297 HG2 -0.01 0.05 -0.10 -0.04 2.34 2.24 4pepA1 GLU 297 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 4pepA1 LEU 298 H -0.02 0.54 0.16 -0.55 8.37 8.50 4pepA1 LEU 298 HA 0.11 0.25 0.76 -0.75 4.35 4.72 4pepA1 LEU 298 HB2 -0.05 0.08 0.10 -0.04 1.64 1.73 4pepA1 LEU 298 HB3 -0.04 0.00 -0.20 -0.04 1.64 1.36 4pepA1 LEU 298 HG 0.00 -0.00 -0.17 -0.04 1.64 1.43 4pepA1 LEU 298 HD13 -0.17 -0.01 -0.12 -0.04 0.93 0.59 4pepA1 LEU 298 HD23 0.02 0.03 -0.19 -0.04 0.89 0.71 4pepA1 TRP 299 H 0.27 0.42 0.41 -0.55 7.97 8.53 4pepA1 TRP 299 HA 0.02 0.22 0.84 -0.75 4.62 4.94 4pepA1 TRP 299 HB2 0.01 0.03 0.18 -0.04 3.23 3.41 4pepA1 TRP 299 HB3 0.03 0.01 0.02 -0.04 3.23 3.25 4pepA1 TRP 299 HD1 0.02 0.14 0.04 -0.04 7.22 7.37 4pepA1 TRP 299 HE1 0.02 -0.05 0.00 -0.04 10.20 10.13 4pepA1 TRP 299 HE3 0.16 0.11 -0.10 -0.04 7.59 7.72 4pepA1 TRP 299 HZ2 0.00 -0.10 -0.06 -0.04 7.44 7.25 4pepA1 TRP 299 HZ3 0.27 0.01 -0.22 -0.04 7.13 7.15 4pepA1 TRP 299 HH2 0.01 0.03 -0.21 -0.04 7.19 6.97 4pepA1 ILE 300 H 0.13 0.54 0.26 -0.55 8.25 8.63 4pepA1 ILE 300 HA 0.03 0.12 0.99 -0.75 4.18 4.56 4pepA1 ILE 300 HB 0.03 -0.08 0.20 -0.04 1.89 2.00 4pepA1 ILE 300 HG12 -0.02 0.03 -0.13 -0.04 1.49 1.33 4pepA1 ILE 300 HG13 -0.01 -0.01 -0.10 -0.04 1.21 1.05 4pepA1 ILE 300 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.71 4pepA1 ILE 300 HD13 -0.07 0.00 -0.32 -0.04 0.88 0.45 4pepA1 LEU 301 H -0.04 0.78 0.29 -0.55 8.37 8.85 4pepA1 LEU 301 HA -0.13 0.05 0.68 -0.75 4.35 4.19 4pepA1 LEU 301 HB2 -0.28 0.03 0.23 -0.04 1.64 1.57 4pepA1 LEU 301 HB3 -0.67 0.03 0.07 -0.04 1.64 1.03 4pepA1 LEU 301 HG -0.23 -0.05 -0.12 -0.04 1.64 1.20 4pepA1 LEU 301 HD13 -0.85 0.01 -0.14 -0.04 0.93 -0.09 4pepA1 LEU 301 HD23 -0.60 0.01 -0.12 -0.04 0.89 0.14 4pepA1 GLY 302 H 0.02 0.23 0.03 -0.55 8.43 8.17 4pepA1 GLY 302 HA2 0.04 0.25 0.52 -0.51 4.01 4.31 4pepA1 GLY 302 HA3 0.04 0.27 0.14 -0.51 4.01 3.94 4pepA1 ASP 303 H 0.05 0.70 0.34 -0.55 8.40 8.94 4pepA1 ASP 303 HA -0.03 -0.06 0.39 -0.75 4.63 4.17 4pepA1 ASP 303 HB2 0.12 0.14 0.19 -0.04 2.71 3.11 4pepA1 ASP 303 HB3 0.06 -0.02 0.03 -0.04 2.70 2.72 4pepA1 VAL 304 H 0.04 0.38 -0.17 -0.55 8.24 7.95 4pepA1 VAL 304 HA 0.03 0.11 0.41 -0.75 4.13 3.92 4pepA1 VAL 304 HB 0.00 -0.16 -0.00 -0.04 2.12 1.92 4pepA1 VAL 304 HG13 0.00 0.02 -0.27 -0.04 0.97 0.69 4pepA1 VAL 304 HG23 0.01 0.10 0.13 -0.04 0.95 1.15 4pepA1 PHE 305 H 0.13 0.17 -0.35 -0.55 8.34 7.74 4pepA1 PHE 305 HA -0.02 0.08 0.43 -0.75 4.62 4.36 4pepA1 PHE 305 HB2 -0.20 -0.10 0.00 -0.04 3.15 2.82 4pepA1 PHE 305 HB3 -0.12 0.10 -0.06 -0.04 3.06 2.93 4pepA1 PHE 305 HD2 -0.32 0.01 -0.18 -0.04 7.28 6.75 4pepA1 PHE 305 HE2 -0.45 0.02 -0.10 -0.04 7.38 6.81 4pepA1 PHE 305 HZ -0.85 0.00 -0.11 -0.04 7.32 6.33 4pepA1 ILE 306 H 0.10 0.45 -0.09 -0.55 8.25 8.16 4pepA1 ILE 306 HA 0.01 0.08 0.34 -0.75 4.18 3.85 4pepA1 ILE 306 HB -0.07 -0.02 -0.01 -0.04 1.89 1.75 4pepA1 ILE 306 HG12 0.05 -0.01 -0.07 -0.04 1.49 1.41 4pepA1 ILE 306 HG13 0.12 0.05 -0.13 -0.04 1.21 1.21 4pepA1 ILE 306 HG23 -0.12 -0.01 -0.09 -0.04 0.93 0.66 4pepA1 ILE 306 HD13 0.03 -0.04 -0.31 -0.04 0.88 0.53 4pepA1 ARG 307 H -0.08 0.68 -0.15 -0.55 8.46 8.36 4pepA1 ARG 307 HA -0.19 0.06 0.38 -0.75 4.34 3.84 4pepA1 ARG 307 HB2 -0.05 0.15 0.00 -0.04 1.90 1.95 4pepA1 ARG 307 HB3 -0.07 -0.10 -0.09 -0.04 1.80 1.51 4pepA1 ARG 307 HG2 -0.08 0.04 -0.20 -0.04 1.67 1.40 4pepA1 ARG 307 HG3 -0.03 0.02 -0.02 -0.04 1.67 1.60 4pepA1 ARG 307 HD2 0.01 -0.12 -0.04 -0.04 3.22 3.02 4pepA1 ARG 307 HD3 0.10 -0.03 0.06 -0.04 3.22 3.32 4pepA1 GLN 308 H -0.18 0.40 -0.56 -0.55 8.47 7.59 4pepA1 GLN 308 HA -0.23 0.10 0.82 -0.75 4.36 4.30 4pepA1 GLN 308 HB2 -0.40 0.14 0.08 -0.04 2.15 1.92 4pepA1 GLN 308 HB3 -0.54 -0.07 0.14 -0.04 2.02 1.50 4pepA1 GLN 308 HG2 -0.11 0.22 0.04 -0.04 2.40 2.50 4pepA1 GLN 308 HG3 -0.10 -0.13 0.09 -0.04 2.39 2.21 4pepA1 GLN 308 HE21 -0.06 -0.05 -0.09 -0.04 6.97 6.74 4pepA1 GLN 308 HE22 -0.05 0.07 -0.10 -0.04 7.69 7.57 4pepA1 TYR 309 H -0.16 0.42 -0.05 -0.55 8.29 7.96 4pepA1 TYR 309 HA -0.09 0.09 0.94 -0.75 4.56 4.75 4pepA1 TYR 309 HB2 -0.46 -0.00 0.02 -0.04 3.06 2.58 4pepA1 TYR 309 HB3 -0.27 -0.05 -0.09 -0.04 2.98 2.53 4pepA1 TYR 309 HD2 -0.62 0.03 -0.27 -0.04 7.15 6.24 4pepA1 TYR 309 HE2 -0.11 0.02 -0.07 -0.04 6.85 6.65 4pepA1 TYR 310 H 0.15 0.60 0.27 -0.55 8.29 8.75 4pepA1 TYR 310 HA 0.00 0.12 0.65 -0.75 4.56 4.58 4pepA1 TYR 310 HB2 0.12 0.11 0.04 -0.04 3.06 3.29 4pepA1 TYR 310 HB3 -0.06 -0.04 0.05 -0.04 2.98 2.89 4pepA1 TYR 310 HD2 -0.10 0.00 -0.14 -0.04 7.15 6.87 4pepA1 TYR 310 HE2 -0.06 -0.05 -0.18 -0.04 6.85 6.51 4pepA1 THR 311 H -0.49 0.51 0.42 -0.55 8.28 8.17 4pepA1 THR 311 HA -0.50 0.41 1.38 -0.75 4.39 4.92 4pepA1 THR 311 HB -0.44 -0.11 0.11 -0.04 4.32 3.83 4pepA1 THR 311 HG23 -0.90 -0.01 -0.11 -0.04 1.22 0.16 4pepA1 VAL 312 H -0.66 0.67 0.38 -0.55 8.24 8.07 4pepA1 VAL 312 HA -0.49 0.19 1.03 -0.75 4.13 4.11 4pepA1 VAL 312 HB -0.46 -0.06 0.13 -0.04 2.12 1.69 4pepA1 VAL 312 HG13 0.02 0.00 -0.25 -0.04 0.97 0.70 4pepA1 VAL 312 HG23 -0.23 0.02 -0.16 -0.04 0.95 0.53 4pepA1 PHE 313 H -0.60 0.84 0.45 -0.55 8.34 8.48 4pepA1 PHE 313 HA -0.95 0.14 0.90 -0.75 4.62 3.96 4pepA1 PHE 313 HB2 -2.48 -0.01 0.25 -0.04 3.15 0.87 4pepA1 PHE 313 HB3 -2.51 0.02 0.07 -0.04 3.06 0.60 4pepA1 PHE 313 HD2 -1.71 0.04 -0.01 -0.04 7.28 5.56 4pepA1 PHE 313 HE2 -0.35 0.02 -0.01 -0.04 7.38 7.01 4pepA1 PHE 313 HZ -0.25 -0.04 -0.07 -0.04 7.32 6.91 4pepA1 ASP 314 H 0.00 0.62 0.27 -0.55 8.40 8.75 4pepA1 ASP 314 HA 0.00 0.11 1.02 -0.75 4.63 5.01 4pepA1 ASP 314 HB2 0.19 0.05 -0.17 -0.04 2.71 2.74 4pepA1 ASP 314 HB3 0.14 0.04 0.13 -0.04 2.70 2.98 4pepA1 ARG 315 H 0.09 0.60 0.40 -0.55 8.46 9.00 4pepA1 ARG 315 HA 0.17 0.07 0.61 -0.75 4.34 4.44 4pepA1 ARG 315 HB2 0.08 0.16 0.10 -0.04 1.90 2.19 4pepA1 ARG 315 HB3 -0.01 0.01 0.09 -0.04 1.80 1.84 4pepA1 ARG 315 HG2 0.46 -0.04 -0.11 -0.04 1.67 1.93 4pepA1 ARG 315 HG3 0.31 0.01 -0.08 -0.04 1.67 1.87 4pepA1 ARG 315 HD2 -0.55 -0.03 -0.04 -0.04 3.22 2.56 4pepA1 ARG 315 HD3 -0.49 0.03 -0.12 -0.04 3.22 2.60 4pepA1 ALA 316 H -0.06 0.11 -0.06 -0.55 8.40 7.85 4pepA1 ALA 316 HA -0.12 0.14 0.46 -0.75 4.34 4.06 4pepA1 ALA 316 HB3 -0.12 -0.02 0.03 -0.04 1.41 1.26 4pepA1 ASN 317 H -0.04 -0.07 -0.22 -0.55 8.53 7.65 4pepA1 ASN 317 HA -0.04 0.18 0.59 -0.75 4.76 4.74 4pepA1 ASN 317 HB2 -0.12 -0.14 -0.04 -0.04 2.88 2.55 4pepA1 ASN 317 HB3 -0.04 0.00 -0.41 -0.04 2.79 2.31 4pepA1 ASN 317 HD21 -0.60 0.03 -0.10 -0.04 7.03 6.32 4pepA1 ASN 317 HD22 -0.74 -0.04 -0.13 -0.04 7.74 6.80 4pepA1 ASN 318 H 0.11 0.13 -0.12 -0.55 8.53 8.11 4pepA1 ASN 318 HA 0.28 0.01 0.37 -0.75 4.76 4.67 4pepA1 ASN 318 HB2 0.07 0.17 -0.17 -0.04 2.88 2.91 4pepA1 ASN 318 HB3 0.10 -0.05 0.21 -0.04 2.79 3.01 4pepA1 ASN 318 HD21 0.07 -0.00 -0.06 -0.04 7.03 7.00 4pepA1 ASN 318 HD22 0.05 0.04 -0.18 -0.04 7.74 7.61 4pepA1 LYS 319 H 0.25 0.29 0.11 -0.55 8.42 8.51 4pepA1 LYS 319 HA 0.22 0.23 0.97 -0.75 4.32 4.98 4pepA1 LYS 319 HB2 0.19 -0.12 -0.17 -0.04 1.87 1.73 4pepA1 LYS 319 HB3 0.44 -0.01 -0.12 -0.04 1.79 2.07 4pepA1 LYS 319 HG2 0.11 0.06 -0.19 -0.04 1.46 1.40 4pepA1 LYS 319 HG3 0.01 0.10 -0.38 -0.04 1.46 1.14 4pepA1 LYS 319 HD2 -0.13 -0.07 -0.17 -0.04 1.69 1.28 4pepA1 LYS 319 HD3 0.16 0.01 -0.29 -0.04 1.68 1.52 4pepA1 LYS 319 HE2 0.00 0.02 -0.07 -0.04 2.99 2.89 4pepA1 LYS 319 HE3 -0.08 0.07 -0.08 -0.04 2.99 2.86 4pepA1 VAL 320 H 0.19 0.70 0.33 -0.55 8.24 8.91 4pepA1 VAL 320 HA -0.18 0.27 1.09 -0.75 4.13 4.56 4pepA1 VAL 320 HB -0.09 -0.03 0.08 -0.04 2.12 2.04 4pepA1 VAL 320 HG13 -0.55 0.01 -0.07 -0.04 0.97 0.32 4pepA1 VAL 320 HG23 0.12 -0.01 -0.13 -0.04 0.95 0.89 4pepA1 GLY 321 H -0.52 0.57 0.37 -0.55 8.43 8.30 4pepA1 GLY 321 HA2 -0.99 0.42 0.97 -0.51 4.01 3.91 4pepA1 GLY 321 HA3 -1.47 -0.08 0.27 -0.51 4.01 2.22 4pepA1 LEU 322 H -0.47 0.58 0.39 -0.55 8.37 8.31 4pepA1 LEU 322 HA -0.31 0.33 0.97 -0.75 4.35 4.60 4pepA1 LEU 322 HB2 -0.31 -0.00 0.08 -0.04 1.64 1.37 4pepA1 LEU 322 HB3 -0.44 0.03 -0.09 -0.04 1.64 1.11 4pepA1 LEU 322 HG -0.38 -0.09 -0.59 -0.04 1.64 0.54 4pepA1 LEU 322 HD13 -0.44 -0.00 -0.16 -0.04 0.93 0.28 4pepA1 LEU 322 HD23 -0.26 0.02 -0.13 -0.04 0.89 0.49 4pepA1 ALA 323 H -0.05 0.54 0.25 -0.55 8.40 8.59 4pepA1 ALA 323 HA 0.08 0.19 0.69 -0.75 4.34 4.54 4pepA1 ALA 323 HB3 -0.18 0.02 -0.15 -0.04 1.41 1.06 4pepA1 PRO 324 HA -0.29 0.23 0.69 -0.51 4.44 4.55 4pepA1 PRO 324 HB2 -0.04 0.10 0.07 -0.04 2.28 2.37 4pepA1 PRO 324 HB3 0.02 0.01 0.19 -0.04 2.02 2.20 4pepA1 PRO 324 HG2 0.08 0.01 0.16 -0.04 2.03 2.23 4pepA1 PRO 324 HG3 0.09 -0.01 0.11 -0.04 2.03 2.18 4pepA1 PRO 324 HD2 0.13 0.25 0.31 -0.04 3.68 4.34 4pepA1 PRO 324 HD3 0.27 0.10 0.19 -0.04 3.65 4.17 4pepA1 VAL 325 H -0.17 0.50 0.28 -0.55 8.24 8.30 4pepA1 VAL 325 HA 0.11 0.16 0.54 -0.75 4.13 4.18 4pepA1 VAL 325 HB 0.15 -0.10 0.07 -0.04 2.12 2.20 4pepA1 VAL 325 HG13 0.19 0.02 -0.16 -0.04 0.97 0.98 4pepA1 VAL 325 HG23 -0.03 0.05 0.03 -0.04 0.95 0.96 4pepA1 ALA 326 H -0.00 0.44 -0.12 -0.55 8.40 8.18 4pepA1 ALA 326 HA -0.05 0.10 0.15 -0.75 4.34 3.78 4pepA1 ALA 326 HB3 -0.14 0.01 -0.14 -0.04 1.41 1.10