============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 18 1.000 21.897 26.081 20.693 -99.200 -91.000 PHE 65 1.000 6.752 15.537 25.732 -99.200 -91.000 PHE 72 1.000 1.575 13.795 14.653 -99.200 -91.000 HIS 76 0.900 13.200 15.284 23.615 -99.200 -91.000 PHE 77 1.000 20.565 21.811 20.922 -99.200 -91.000 TYR 89 0.840 9.137 10.704 22.248 -99.200 -91.000 PHE 106 1.000 16.004 11.156 15.877 -99.200 -91.000 TRP 112 1.040 6.888 3.568 14.238 -99.200 -91.000 TRP6 112 1.020 5.446 5.439 14.374 -99.200 -91.000 PHE 115 1.000 9.445 10.744 9.484 -99.200 -91.000 TYR 131 0.840 36.521 26.273 5.780 -99.200 -91.000 HIS 135 0.900 39.143 27.575 3.123 -99.200 -91.000 PHE 136 1.000 41.841 27.038 8.663 -99.200 -91.000 HIS 145 0.900 35.881 13.259 22.126 -99.200 -91.000 TYR 150 0.840 26.674 17.495 18.271 -99.200 -91.000 TYR 172 0.840 39.895 11.746 18.925 -99.200 -91.000 PHE 182 1.000 37.152 23.244 28.798 -99.200 -91.000 TYR 198 0.840 35.606 19.930 14.000 -99.200 -91.000 TRP 199 1.040 33.391 22.325 21.076 -99.200 -91.000 TRP6 199 1.020 34.135 20.942 22.841 -99.200 -91.000 HIS 203 0.900 25.801 27.649 24.458 -99.200 -91.000 PHE 248 1.000 22.306 26.358 11.597 -99.200 -91.000 PHE 265 1.000 9.317 33.296 15.371 -99.200 -91.000 PHE 270 1.000 13.237 33.320 20.431 -99.200 -91.000 TYR 275 0.840 19.655 23.666 15.227 -99.200 -91.000 TYR 278 0.840 17.362 24.432 10.176 -99.200 -91.000 TYR 280 0.840 6.670 28.787 11.343 -99.200 -91.000 PHE 310 1.000 4.716 16.676 2.876 -99.200 -91.000 PHE 319 1.000 10.663 15.014 5.955 -99.200 -91.000 TYR 330 0.840 25.122 20.288 8.368 -99.200 -91.000 TYR 333 0.840 26.300 29.874 8.556 -99.200 -91.000 TRP 335 1.040 30.517 32.317 15.403 -99.200 -91.000 TRP6 335 1.020 28.770 32.885 16.880 -99.200 -91.000 PHE 343 1.000 32.528 40.206 17.806 -99.200 -91.000 TYR 345 0.840 24.565 31.868 13.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ipaA1 MET 1 HA 0.00 -0.13 0.22 -0.75 4.52 3.86 3ipaA1 MET 1 HB2 0.00 -0.05 0.05 -0.04 2.15 2.11 3ipaA1 MET 1 HB3 0.01 -0.00 0.01 -0.04 2.03 2.00 3ipaA1 MET 1 HG2 0.01 0.21 -0.13 -0.04 2.63 2.68 3ipaA1 MET 1 HG3 0.00 -0.08 0.03 -0.04 2.56 2.47 3ipaA1 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 3ipaA1 ASP 2 H 0.00 0.01 0.07 -0.55 8.40 7.93 3ipaA1 ASP 2 HA -0.01 0.10 0.36 -0.75 4.63 4.33 3ipaA1 ASP 2 HB2 -0.00 -0.05 0.03 -0.04 2.71 2.65 3ipaA1 ASP 2 HB3 -0.01 -0.00 -0.17 -0.04 2.70 2.48 3ipaA1 VAL 3 H -0.01 0.53 0.21 -0.55 8.24 8.43 3ipaA1 VAL 3 HA 0.04 0.16 0.80 -0.75 4.13 4.38 3ipaA1 VAL 3 HB -0.02 -0.12 0.12 -0.04 2.12 2.06 3ipaA1 VAL 3 HG13 0.10 -0.00 -0.11 -0.04 0.97 0.91 3ipaA1 VAL 3 HG23 0.00 0.02 -0.02 -0.04 0.95 0.91 3ipaA1 VAL 4 H 0.04 0.28 0.16 -0.55 8.24 8.17 3ipaA1 VAL 4 HA -0.01 0.19 0.70 -0.75 4.13 4.25 3ipaA1 VAL 4 HB -0.00 0.12 0.14 -0.04 2.12 2.34 3ipaA1 VAL 4 HG13 -0.04 -0.00 -0.23 -0.04 0.97 0.66 3ipaA1 VAL 4 HG23 0.00 0.04 -0.06 -0.04 0.95 0.90 3ipaA1 ILE 5 H -0.04 0.67 0.39 -0.55 8.25 8.72 3ipaA1 ILE 5 HA -0.02 0.18 1.09 -0.75 4.18 4.68 3ipaA1 ILE 5 HB -0.07 -0.05 0.06 -0.04 1.89 1.79 3ipaA1 ILE 5 HG12 0.12 0.03 -0.16 -0.04 1.49 1.44 3ipaA1 ILE 5 HG13 -0.00 0.06 -0.43 -0.04 1.21 0.80 3ipaA1 ILE 5 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.63 3ipaA1 ILE 5 HD13 -0.21 -0.01 -0.08 -0.04 0.88 0.54 3ipaA1 ALA 6 H -0.26 0.73 0.43 -0.55 8.40 8.76 3ipaA1 ALA 6 HA -0.32 0.23 0.97 -0.75 4.34 4.48 3ipaA1 ALA 6 HB3 -1.28 -0.01 -0.07 -0.04 1.41 0.01 3ipaA1 VAL 7 H -0.14 0.68 0.39 -0.55 8.24 8.62 3ipaA1 VAL 7 HA -0.09 0.33 1.00 -0.75 4.13 4.61 3ipaA1 VAL 7 HB -0.01 -0.07 0.23 -0.04 2.12 2.24 3ipaA1 VAL 7 HG13 0.00 -0.03 -0.20 -0.04 0.97 0.70 3ipaA1 VAL 7 HG23 -0.04 0.03 -0.04 -0.04 0.95 0.86 3ipaA1 GLY 8 H -0.13 0.55 0.06 -0.55 8.43 8.36 3ipaA1 GLY 8 HA2 0.15 0.22 0.92 -0.51 4.01 4.79 3ipaA1 GLY 8 HA3 -0.49 -0.01 0.24 -0.51 4.01 3.24 3ipaA1 ALA 9 H 0.09 0.66 0.38 -0.55 8.40 8.98 3ipaA1 ALA 9 HA 0.12 -0.08 0.75 -0.75 4.34 4.37 3ipaA1 ALA 9 HB3 0.04 0.08 -0.17 -0.04 1.41 1.31 3ipaA1 PRO 10 HA 0.08 -0.17 0.79 -0.51 4.44 4.63 3ipaA1 PRO 10 HB2 0.07 0.09 -0.08 -0.04 2.28 2.31 3ipaA1 PRO 10 HB3 0.12 -0.13 0.08 -0.04 2.02 2.04 3ipaA1 PRO 10 HG2 -0.06 0.15 0.07 -0.04 2.03 2.15 3ipaA1 PRO 10 HG3 0.09 -0.03 0.07 -0.04 2.03 2.11 3ipaA1 PRO 10 HD2 0.07 0.27 0.13 -0.04 3.68 4.11 3ipaA1 PRO 10 HD3 0.20 -0.10 0.20 -0.04 3.65 3.91 3ipaA1 LEU 11 H 0.06 0.20 0.18 -0.55 8.37 8.26 3ipaA1 LEU 11 HA 0.03 0.11 0.43 -0.75 4.35 4.17 3ipaA1 LEU 11 HB2 0.04 -0.04 0.04 -0.04 1.64 1.64 3ipaA1 LEU 11 HB3 0.03 0.10 0.02 -0.04 1.64 1.75 3ipaA1 LEU 11 HG 0.05 0.03 -0.06 -0.04 1.64 1.62 3ipaA1 LEU 11 HD13 0.05 0.02 -0.12 -0.04 0.93 0.83 3ipaA1 LEU 11 HD23 0.02 -0.01 -0.20 -0.04 0.89 0.67 3ipaA1 THR 12 H 0.04 -0.08 -0.02 -0.55 8.28 7.67 3ipaA1 THR 12 HA 0.03 0.28 0.66 -0.75 4.39 4.61 3ipaA1 THR 12 HB 0.03 -0.02 0.15 -0.04 4.32 4.44 3ipaA1 THR 12 HG23 0.03 0.03 -0.14 -0.04 1.22 1.10 3ipaA1 GLY 13 H 0.04 0.21 0.11 -0.55 8.43 8.24 3ipaA1 GLY 13 HA2 0.04 0.14 0.33 -0.51 4.01 4.02 3ipaA1 GLY 13 HA3 0.05 0.14 0.67 -0.51 4.01 4.36 3ipaA1 PRO 14 HA 0.08 0.16 0.29 -0.51 4.44 4.46 3ipaA1 PRO 14 HB2 0.10 -0.06 0.01 -0.04 2.28 2.28 3ipaA1 PRO 14 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 3ipaA1 PRO 14 HG2 0.06 0.05 0.09 -0.04 2.03 2.19 3ipaA1 PRO 14 HG3 0.04 0.13 0.10 -0.04 2.03 2.26 3ipaA1 PRO 14 HD2 0.07 0.12 0.14 -0.04 3.68 3.97 3ipaA1 PRO 14 HD3 0.05 0.19 0.22 -0.04 3.65 4.07 3ipaA1 ASN 15 H 0.12 0.16 -0.44 -0.55 8.53 7.83 3ipaA1 ASN 15 HA 0.33 0.18 0.86 -0.75 4.76 5.38 3ipaA1 ASN 15 HB2 0.13 0.01 0.06 -0.04 2.88 3.04 3ipaA1 ASN 15 HB3 0.01 -0.04 0.19 -0.04 2.79 2.91 3ipaA1 ASN 15 HD21 0.20 -0.00 0.01 -0.04 7.03 7.20 3ipaA1 ASN 15 HD22 0.20 0.02 0.01 -0.04 7.74 7.93 3ipaA1 ALA 16 H 0.08 0.51 -0.47 -0.55 8.40 7.97 3ipaA1 ALA 16 HA 0.02 0.35 0.20 -0.75 4.34 4.17 3ipaA1 ALA 16 HB3 0.03 0.03 -0.07 -0.04 1.41 1.36 3ipaA1 ALA 17 H -0.06 0.12 -0.30 -0.55 8.40 7.61 3ipaA1 ALA 17 HA -0.07 0.17 0.40 -0.75 4.34 4.09 3ipaA1 ALA 17 HB3 -0.32 0.01 0.06 -0.04 1.41 1.12 3ipaA1 PHE 18 H -0.16 0.20 -0.21 -0.55 8.34 7.61 3ipaA1 PHE 18 HA -0.14 0.08 0.58 -0.75 4.62 4.40 3ipaA1 PHE 18 HB2 -0.91 0.11 0.15 -0.04 3.15 2.47 3ipaA1 PHE 18 HB3 -1.13 -0.02 0.03 -0.04 3.06 1.90 3ipaA1 PHE 18 HD2 -0.08 -0.03 0.06 -0.04 7.28 7.19 3ipaA1 PHE 18 HE2 0.08 0.03 -0.04 -0.04 7.38 7.41 3ipaA1 PHE 18 HZ 0.05 -0.08 -0.48 -0.04 7.32 6.78 3ipaA1 GLY 19 H -0.04 0.47 -0.09 -0.55 8.43 8.22 3ipaA1 GLY 19 HA2 0.01 -0.11 0.36 -0.51 4.01 3.75 3ipaA1 GLY 19 HA3 0.01 0.31 0.04 -0.51 4.01 3.86 3ipaA1 ALA 20 H 0.01 0.53 -0.22 -0.55 8.40 8.16 3ipaA1 ALA 20 HA -0.04 0.04 0.46 -0.75 4.34 4.04 3ipaA1 ALA 20 HB3 0.09 0.05 0.09 -0.04 1.41 1.60 3ipaA1 GLN 21 H 0.10 0.39 -0.11 -0.55 8.47 8.31 3ipaA1 GLN 21 HA 0.32 0.06 0.45 -0.75 4.36 4.44 3ipaA1 GLN 21 HB2 0.20 0.09 0.17 -0.04 2.15 2.56 3ipaA1 GLN 21 HB3 0.23 -0.11 -0.06 -0.04 2.02 2.04 3ipaA1 GLN 21 HG2 0.12 0.07 0.12 -0.04 2.40 2.66 3ipaA1 GLN 21 HG3 0.04 0.27 0.20 -0.04 2.39 2.86 3ipaA1 GLN 21 HE21 -0.20 0.20 0.08 -0.04 6.97 7.02 3ipaA1 GLN 21 HE22 -0.28 -0.05 0.01 -0.04 7.69 7.33 3ipaA1 ILE 22 H 0.09 0.50 -0.26 -0.55 8.25 8.02 3ipaA1 ILE 22 HA 0.12 0.04 0.31 -0.75 4.18 3.90 3ipaA1 ILE 22 HB 0.05 0.04 0.09 -0.04 1.89 2.02 3ipaA1 ILE 22 HG12 0.12 0.01 -0.06 -0.04 1.49 1.52 3ipaA1 ILE 22 HG13 0.14 0.03 -0.01 -0.04 1.21 1.32 3ipaA1 ILE 22 HG23 0.05 0.00 -0.17 -0.04 0.93 0.77 3ipaA1 ILE 22 HD13 0.10 -0.04 -0.12 -0.04 0.88 0.79 3ipaA1 GLN 23 H 0.00 0.65 -0.07 -0.55 8.47 8.51 3ipaA1 GLN 23 HA -0.00 0.02 0.39 -0.75 4.36 4.02 3ipaA1 GLN 23 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.13 3ipaA1 GLN 23 HB3 -0.05 0.03 0.14 -0.04 2.02 2.09 3ipaA1 GLN 23 HG2 -0.04 0.03 -0.28 -0.04 2.40 2.06 3ipaA1 GLN 23 HG3 -0.01 -0.02 -0.01 -0.04 2.39 2.31 3ipaA1 GLN 23 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 3ipaA1 GLN 23 HE22 -0.02 0.02 -0.07 -0.04 7.69 7.59 3ipaA1 LYS 24 H -0.16 0.73 -0.08 -0.55 8.42 8.36 3ipaA1 LYS 24 HA -0.08 0.03 0.33 -0.75 4.32 3.84 3ipaA1 LYS 24 HB2 -0.64 0.06 0.10 -0.04 1.87 1.35 3ipaA1 LYS 24 HB3 -0.31 -0.02 -0.02 -0.04 1.79 1.40 3ipaA1 LYS 24 HG2 -0.53 -0.02 0.08 -0.04 1.46 0.95 3ipaA1 LYS 24 HG3 -2.22 -0.06 -0.05 -0.04 1.46 -0.90 3ipaA1 LYS 24 HD2 -0.29 0.04 -0.03 -0.04 1.69 1.37 3ipaA1 LYS 24 HD3 -0.19 -0.03 -0.03 -0.04 1.68 1.39 3ipaA1 LYS 24 HE2 -0.20 -0.06 -0.02 -0.04 2.99 2.66 3ipaA1 LYS 24 HE3 -0.22 0.01 -0.05 -0.04 2.99 2.69 3ipaA1 GLY 25 H 0.04 0.48 -0.23 -0.55 8.43 8.18 3ipaA1 GLY 25 HA2 0.41 -0.01 0.39 -0.51 4.01 4.29 3ipaA1 GLY 25 HA3 0.20 0.22 0.41 -0.51 4.01 4.33 3ipaA1 ALA 26 H 0.07 0.55 -0.14 -0.55 8.40 8.34 3ipaA1 ALA 26 HA -0.00 0.05 0.34 -0.75 4.34 3.98 3ipaA1 ALA 26 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 3ipaA1 GLU 27 H 0.03 0.64 -0.09 -0.55 8.60 8.63 3ipaA1 GLU 27 HA -0.02 0.02 0.43 -0.75 4.29 3.97 3ipaA1 GLU 27 HB2 0.01 0.08 0.13 -0.04 2.09 2.27 3ipaA1 GLU 27 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.92 3ipaA1 GLU 27 HG2 -0.02 -0.04 0.00 -0.04 2.34 2.25 3ipaA1 GLU 27 HG3 -0.01 0.10 0.07 -0.04 2.34 2.46 3ipaA1 GLN 28 H 0.13 0.57 -0.15 -0.55 8.47 8.47 3ipaA1 GLN 28 HA -0.01 0.04 0.45 -0.75 4.36 4.09 3ipaA1 GLN 28 HB2 -0.02 0.06 0.12 -0.04 2.15 2.27 3ipaA1 GLN 28 HB3 0.35 0.05 0.11 -0.04 2.02 2.49 3ipaA1 GLN 28 HG2 -0.74 -0.01 -0.03 -0.04 2.40 1.58 3ipaA1 GLN 28 HG3 0.06 -0.04 -0.12 -0.04 2.39 2.25 3ipaA1 GLN 28 HE21 -0.08 0.04 -0.01 -0.04 6.97 6.87 3ipaA1 GLN 28 HE22 -0.04 -0.05 0.03 -0.04 7.69 7.58 3ipaA1 ALA 29 H -0.00 0.47 -0.17 -0.55 8.40 8.14 3ipaA1 ALA 29 HA -0.56 0.01 0.48 -0.75 4.34 3.52 3ipaA1 ALA 29 HB3 -0.68 0.01 0.16 -0.04 1.41 0.86 3ipaA1 ALA 30 H -0.10 0.56 -0.17 -0.55 8.40 8.14 3ipaA1 ALA 30 HA -0.11 -0.00 0.42 -0.75 4.34 3.89 3ipaA1 ALA 30 HB3 -0.06 0.04 0.08 -0.04 1.41 1.42 3ipaA1 LYS 31 H -0.05 0.53 -0.14 -0.55 8.42 8.21 3ipaA1 LYS 31 HA -0.03 0.02 0.45 -0.75 4.32 4.00 3ipaA1 LYS 31 HB2 -0.03 0.11 0.20 -0.04 1.87 2.11 3ipaA1 LYS 31 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.70 3ipaA1 LYS 31 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.40 3ipaA1 LYS 31 HG3 -0.03 0.23 0.09 -0.04 1.46 1.71 3ipaA1 LYS 31 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 3ipaA1 LYS 31 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.59 3ipaA1 LYS 31 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3ipaA1 LYS 31 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.82 3ipaA1 ASP 32 H -0.03 0.60 -0.11 -0.55 8.40 8.31 3ipaA1 ASP 32 HA -0.01 0.02 0.38 -0.75 4.63 4.27 3ipaA1 ASP 32 HB2 -0.00 0.06 0.16 -0.04 2.71 2.89 3ipaA1 ASP 32 HB3 0.05 -0.04 0.01 -0.04 2.70 2.67 3ipaA1 ILE 33 H -0.08 0.69 -0.09 -0.55 8.25 8.22 3ipaA1 ILE 33 HA -0.05 0.06 0.43 -0.75 4.18 3.87 3ipaA1 ILE 33 HB -0.10 0.05 0.12 -0.04 1.89 1.93 3ipaA1 ILE 33 HG12 -0.09 -0.01 -0.03 -0.04 1.49 1.32 3ipaA1 ILE 33 HG13 -0.13 0.01 0.03 -0.04 1.21 1.08 3ipaA1 ILE 33 HG23 -0.08 -0.02 -0.23 -0.04 0.93 0.55 3ipaA1 ILE 33 HD13 -0.17 -0.03 -0.21 -0.04 0.88 0.43 3ipaA1 ASN 34 H -0.05 0.69 -0.10 -0.55 8.53 8.52 3ipaA1 ASN 34 HA -0.04 -0.07 0.49 -0.75 4.76 4.38 3ipaA1 ASN 34 HB2 -0.03 0.17 0.24 -0.04 2.88 3.21 3ipaA1 ASN 34 HB3 -0.03 -0.03 0.03 -0.04 2.79 2.72 3ipaA1 ASN 34 HD21 -0.04 0.32 0.17 -0.04 7.03 7.45 3ipaA1 ASN 34 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.67 3ipaA1 ALA 35 H -0.03 0.51 -0.23 -0.55 8.40 8.11 3ipaA1 ALA 35 HA -0.02 0.01 0.41 -0.75 4.34 4.00 3ipaA1 ALA 35 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 3ipaA1 ALA 36 H -0.02 0.29 -0.53 -0.55 8.40 7.59 3ipaA1 ALA 36 HA -0.01 0.11 0.73 -0.75 4.34 4.42 3ipaA1 ALA 36 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 3ipaA1 GLY 37 H -0.02 0.35 -0.38 -0.55 8.43 7.84 3ipaA1 GLY 37 HA2 -0.01 -0.01 0.20 -0.51 4.01 3.67 3ipaA1 GLY 37 HA3 -0.01 0.15 0.81 -0.51 4.01 4.44 3ipaA1 GLY 38 H -0.03 0.47 0.10 -0.55 8.43 8.43 3ipaA1 GLY 38 HA2 -0.04 -0.11 0.07 -0.51 4.01 3.41 3ipaA1 GLY 38 HA3 -0.03 0.13 0.19 -0.51 4.01 3.79 3ipaA1 ILE 39 H -0.05 0.65 0.17 -0.55 8.25 8.48 3ipaA1 ILE 39 HA -0.06 0.16 0.86 -0.75 4.18 4.38 3ipaA1 ILE 39 HB -0.08 0.03 0.11 -0.04 1.89 1.91 3ipaA1 ILE 39 HG12 -0.13 0.02 -0.07 -0.04 1.49 1.27 3ipaA1 ILE 39 HG13 -0.10 -0.09 -0.13 -0.04 1.21 0.85 3ipaA1 ILE 39 HG23 -0.11 0.03 -0.14 -0.04 0.93 0.66 3ipaA1 ILE 39 HD13 -0.22 0.01 -0.09 -0.04 0.88 0.54 3ipaA1 ASN 40 H -0.03 0.22 0.02 -0.55 8.53 8.19 3ipaA1 ASN 40 HA -0.01 0.05 0.25 -0.75 4.76 4.29 3ipaA1 ASN 40 HB2 -0.02 0.09 -0.23 -0.04 2.88 2.68 3ipaA1 ASN 40 HB3 -0.01 0.02 0.12 -0.04 2.79 2.88 3ipaA1 ASN 40 HD21 -0.01 0.32 -0.26 -0.04 7.03 7.04 3ipaA1 ASN 40 HD22 -0.00 -0.10 -0.40 -0.04 7.74 7.19 3ipaA1 GLY 41 H -0.02 0.16 -0.55 -0.55 8.43 7.47 3ipaA1 GLY 41 HA2 -0.01 0.13 0.24 -0.51 4.01 3.85 3ipaA1 GLY 41 HA3 -0.01 0.07 0.36 -0.51 4.01 3.91 3ipaA1 GLU 42 H -0.02 0.42 -0.58 -0.55 8.60 7.88 3ipaA1 GLU 42 HA -0.01 0.00 0.81 -0.75 4.29 4.34 3ipaA1 GLU 42 HB2 -0.01 -0.08 0.04 -0.04 2.09 1.99 3ipaA1 GLU 42 HB3 -0.01 0.00 -0.02 -0.04 1.99 1.92 3ipaA1 GLU 42 HG2 -0.01 0.11 -0.19 -0.04 2.34 2.21 3ipaA1 GLU 42 HG3 0.00 0.00 -0.03 -0.04 2.34 2.27 3ipaA1 GLN 43 H -0.01 0.19 0.08 -0.55 8.47 8.18 3ipaA1 GLN 43 HA -0.03 0.02 0.52 -0.75 4.36 4.11 3ipaA1 GLN 43 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.12 3ipaA1 GLN 43 HB3 -0.02 0.09 0.01 -0.04 2.02 2.06 3ipaA1 GLN 43 HG2 -0.01 0.03 -0.00 -0.04 2.40 2.37 3ipaA1 GLN 43 HG3 -0.01 -0.00 0.00 -0.04 2.39 2.34 3ipaA1 GLN 43 HE21 -0.02 0.27 -0.02 -0.04 6.97 7.16 3ipaA1 GLN 43 HE22 -0.02 0.05 -0.32 -0.04 7.69 7.36 3ipaA1 ILE 44 H -0.04 0.10 0.21 -0.55 8.25 7.97 3ipaA1 ILE 44 HA -0.04 0.27 0.85 -0.75 4.18 4.50 3ipaA1 ILE 44 HB -0.06 -0.04 0.15 -0.04 1.89 1.89 3ipaA1 ILE 44 HG12 -0.10 0.07 0.02 -0.04 1.49 1.43 3ipaA1 ILE 44 HG13 -0.07 -0.06 0.05 -0.04 1.21 1.09 3ipaA1 ILE 44 HG23 -0.07 -0.00 -0.14 -0.04 0.93 0.68 3ipaA1 ILE 44 HD13 -0.11 0.00 -0.01 -0.04 0.88 0.72 3ipaA1 LYS 45 H -0.02 0.71 0.21 -0.55 8.42 8.76 3ipaA1 LYS 45 HA -0.02 0.12 0.85 -0.75 4.32 4.51 3ipaA1 LYS 45 HB2 -0.01 0.00 -0.09 -0.04 1.87 1.73 3ipaA1 LYS 45 HB3 -0.01 0.01 -0.05 -0.04 1.79 1.70 3ipaA1 LYS 45 HG2 -0.00 0.00 -0.10 -0.04 1.46 1.32 3ipaA1 LYS 45 HG3 -0.01 0.00 -0.38 -0.04 1.46 1.02 3ipaA1 LYS 45 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.66 3ipaA1 LYS 45 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 3ipaA1 LYS 45 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 3ipaA1 LYS 45 HE3 0.00 0.04 -0.06 -0.04 2.99 2.93 3ipaA1 ILE 46 H -0.03 0.14 0.09 -0.55 8.25 7.90 3ipaA1 ILE 46 HA -0.06 0.44 0.88 -0.75 4.18 4.69 3ipaA1 ILE 46 HB -0.03 -0.04 0.10 -0.04 1.89 1.88 3ipaA1 ILE 46 HG12 -0.05 -0.04 -0.12 -0.04 1.49 1.24 3ipaA1 ILE 46 HG13 -0.04 -0.03 -0.03 -0.04 1.21 1.07 3ipaA1 ILE 46 HG23 -0.04 -0.03 -0.19 -0.04 0.93 0.63 3ipaA1 ILE 46 HD13 -0.06 0.03 -0.11 -0.04 0.88 0.69 3ipaA1 VAL 47 H -0.10 0.48 0.32 -0.55 8.24 8.39 3ipaA1 VAL 47 HA 0.01 0.17 0.81 -0.75 4.13 4.37 3ipaA1 VAL 47 HB 0.07 0.01 0.04 -0.04 2.12 2.20 3ipaA1 VAL 47 HG13 -0.00 0.04 -0.20 -0.04 0.97 0.77 3ipaA1 VAL 47 HG23 -0.18 -0.00 -0.18 -0.04 0.95 0.55 3ipaA1 LEU 48 H 0.08 0.21 0.16 -0.55 8.37 8.27 3ipaA1 LEU 48 HA 0.09 0.20 1.04 -0.75 4.35 4.92 3ipaA1 LEU 48 HB2 0.07 0.00 0.06 -0.04 1.64 1.72 3ipaA1 LEU 48 HB3 0.07 -0.06 0.02 -0.04 1.64 1.63 3ipaA1 LEU 48 HG 0.02 0.02 -0.17 -0.04 1.64 1.46 3ipaA1 LEU 48 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 3ipaA1 LEU 48 HD23 0.01 0.02 -0.09 -0.04 0.89 0.78 3ipaA1 GLY 49 H 0.25 0.62 0.34 -0.55 8.43 9.10 3ipaA1 GLY 49 HA2 0.09 0.14 0.73 -0.51 4.01 4.46 3ipaA1 GLY 49 HA3 0.08 0.04 0.32 -0.51 4.01 3.94 3ipaA1 ASP 50 H 0.04 0.27 0.12 -0.55 8.40 8.28 3ipaA1 ASP 50 HA 0.07 0.19 0.95 -0.75 4.63 5.09 3ipaA1 ASP 50 HB2 0.04 0.10 0.07 -0.04 2.71 2.88 3ipaA1 ASP 50 HB3 0.03 0.12 0.20 -0.04 2.70 3.01 3ipaA1 ASP 51 H 0.11 0.52 0.28 -0.55 8.40 8.77 3ipaA1 ASP 51 HA 0.04 0.33 0.50 -0.75 4.63 4.75 3ipaA1 ASP 51 HB2 0.06 -0.03 0.01 -0.04 2.71 2.71 3ipaA1 ASP 51 HB3 0.21 0.16 -0.06 -0.04 2.70 2.96 3ipaA1 VAL 52 H 0.07 0.03 -0.01 -0.55 8.24 7.77 3ipaA1 VAL 52 HA 0.06 0.24 0.27 -0.75 4.13 3.94 3ipaA1 VAL 52 HB 0.03 0.09 0.02 -0.04 2.12 2.22 3ipaA1 VAL 52 HG13 0.03 -0.00 -0.05 -0.04 0.97 0.92 3ipaA1 VAL 52 HG23 0.03 0.03 -0.29 -0.04 0.95 0.67 3ipaA1 SER 53 H 0.09 -0.06 -0.42 -0.55 8.46 7.52 3ipaA1 SER 53 HA 0.09 -0.12 0.20 -0.75 4.49 3.90 3ipaA1 SER 53 HB2 0.09 0.22 -0.02 -0.04 3.95 4.19 3ipaA1 SER 53 HB3 0.10 -0.04 0.24 -0.04 3.93 4.18 3ipaA1 ASP 54 H 0.03 0.57 -0.31 -0.55 8.40 8.15 3ipaA1 ASP 54 HA 0.02 0.22 0.87 -0.75 4.63 4.98 3ipaA1 ASP 54 HB2 0.02 0.18 -0.05 -0.04 2.71 2.82 3ipaA1 ASP 54 HB3 0.01 0.04 0.17 -0.04 2.70 2.87 3ipaA1 PRO 55 HA -0.05 0.01 0.42 -0.51 4.44 4.30 3ipaA1 PRO 55 HB2 -0.02 0.06 0.07 -0.04 2.28 2.35 3ipaA1 PRO 55 HB3 -0.04 0.23 0.16 -0.04 2.02 2.33 3ipaA1 PRO 55 HG2 -0.01 0.08 0.08 -0.04 2.03 2.14 3ipaA1 PRO 55 HG3 -0.02 -0.07 -0.19 -0.04 2.03 1.71 3ipaA1 PRO 55 HD2 0.00 0.16 0.24 -0.04 3.68 4.03 3ipaA1 PRO 55 HD3 0.00 0.19 0.10 -0.04 3.65 3.90 3ipaA1 LYS 56 H -0.02 0.12 -0.23 -0.55 8.42 7.74 3ipaA1 LYS 56 HA -0.03 0.14 0.44 -0.75 4.32 4.12 3ipaA1 LYS 56 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 3ipaA1 LYS 56 HB3 -0.02 0.09 0.04 -0.04 1.79 1.86 3ipaA1 LYS 56 HG2 -0.01 0.06 0.03 -0.04 1.46 1.49 3ipaA1 LYS 56 HG3 -0.01 -0.10 0.07 -0.04 1.46 1.37 3ipaA1 LYS 56 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 3ipaA1 LYS 56 HD3 -0.01 0.06 0.01 -0.04 1.68 1.70 3ipaA1 LYS 56 HE2 -0.00 0.04 0.02 -0.04 2.99 3.01 3ipaA1 LYS 56 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99 3ipaA1 GLN 57 H -0.01 0.12 -0.15 -0.55 8.47 7.88 3ipaA1 GLN 57 HA -0.02 0.12 0.57 -0.75 4.36 4.27 3ipaA1 GLN 57 HB2 0.01 0.18 0.13 -0.04 2.15 2.42 3ipaA1 GLN 57 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 3ipaA1 GLN 57 HG2 -0.00 0.04 -0.03 -0.04 2.40 2.37 3ipaA1 GLN 57 HG3 0.00 -0.09 0.03 -0.04 2.39 2.29 3ipaA1 GLN 57 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 3ipaA1 GLN 57 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 3ipaA1 GLY 58 H -0.03 0.57 -0.06 -0.55 8.43 8.35 3ipaA1 GLY 58 HA2 -0.02 -0.04 0.43 -0.51 4.01 3.87 3ipaA1 GLY 58 HA3 -0.12 -0.01 0.26 -0.51 4.01 3.64 3ipaA1 ILE 59 H -0.07 0.44 -0.25 -0.55 8.25 7.82 3ipaA1 ILE 59 HA -0.12 0.04 0.45 -0.75 4.18 3.79 3ipaA1 ILE 59 HB -0.06 0.12 0.17 -0.04 1.89 2.08 3ipaA1 ILE 59 HG12 -0.09 0.07 0.03 -0.04 1.49 1.47 3ipaA1 ILE 59 HG13 -0.06 -0.00 -0.01 -0.04 1.21 1.09 3ipaA1 ILE 59 HG23 -0.06 0.01 -0.12 -0.04 0.93 0.72 3ipaA1 ILE 59 HD13 -0.12 -0.02 -0.17 -0.04 0.88 0.53 3ipaA1 SER 60 H -0.05 0.30 -0.19 -0.55 8.46 7.97 3ipaA1 SER 60 HA -0.05 0.08 0.46 -0.75 4.49 4.22 3ipaA1 SER 60 HB2 -0.04 0.06 0.17 -0.04 3.95 4.11 3ipaA1 SER 60 HB3 -0.04 -0.00 0.03 -0.04 3.93 3.88 3ipaA1 VAL 61 H -0.09 0.55 -0.14 -0.55 8.24 8.01 3ipaA1 VAL 61 HA -0.26 0.03 0.42 -0.75 4.13 3.56 3ipaA1 VAL 61 HB -0.07 0.09 0.11 -0.04 2.12 2.20 3ipaA1 VAL 61 HG13 -0.58 -0.01 -0.27 -0.04 0.97 0.07 3ipaA1 VAL 61 HG23 -0.06 -0.02 -0.24 -0.04 0.95 0.59 3ipaA1 ALA 62 H -0.11 0.59 -0.19 -0.55 8.40 8.14 3ipaA1 ALA 62 HA 0.24 -0.01 0.29 -0.75 4.34 4.10 3ipaA1 ALA 62 HB3 -0.23 0.03 0.07 -0.04 1.41 1.23 3ipaA1 ASN 63 H -0.06 0.47 -0.25 -0.55 8.53 8.15 3ipaA1 ASN 63 HA 0.03 0.05 0.48 -0.75 4.76 4.57 3ipaA1 ASN 63 HB2 -0.03 0.10 0.20 -0.04 2.88 3.11 3ipaA1 ASN 63 HB3 -0.00 -0.02 -0.02 -0.04 2.79 2.71 3ipaA1 ASN 63 HD21 -0.03 -0.07 -0.03 -0.04 7.03 6.86 3ipaA1 ASN 63 HD22 -0.05 0.42 0.04 -0.04 7.74 8.11 3ipaA1 LYS 64 H -0.06 0.55 -0.06 -0.55 8.42 8.29 3ipaA1 LYS 64 HA 0.04 0.01 0.45 -0.75 4.32 4.06 3ipaA1 LYS 64 HB2 -0.04 -0.01 0.11 -0.04 1.87 1.89 3ipaA1 LYS 64 HB3 -0.15 0.10 0.14 -0.04 1.79 1.83 3ipaA1 LYS 64 HG2 0.11 0.02 -0.18 -0.04 1.46 1.36 3ipaA1 LYS 64 HG3 0.04 -0.01 0.03 -0.04 1.46 1.48 3ipaA1 LYS 64 HD2 0.05 0.00 0.00 -0.04 1.69 1.70 3ipaA1 LYS 64 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 3ipaA1 LYS 64 HE2 -0.09 -0.13 0.05 -0.04 2.99 2.79 3ipaA1 LYS 64 HE3 0.10 0.04 -0.08 -0.04 2.99 3.01 3ipaA1 PHE 65 H 0.01 0.55 -0.24 -0.55 8.34 8.10 3ipaA1 PHE 65 HA 0.06 -0.01 0.32 -0.75 4.62 4.23 3ipaA1 PHE 65 HB2 0.23 0.17 0.05 -0.04 3.15 3.57 3ipaA1 PHE 65 HB3 0.07 -0.01 -0.15 -0.04 3.06 2.92 3ipaA1 PHE 65 HD2 0.13 0.02 -0.21 -0.04 7.28 7.17 3ipaA1 PHE 65 HE2 0.02 -0.03 -0.41 -0.04 7.38 6.93 3ipaA1 PHE 65 HZ 0.01 0.03 -0.25 -0.04 7.32 7.07 3ipaA1 VAL 66 H 0.23 0.49 -0.14 -0.55 8.24 8.27 3ipaA1 VAL 66 HA 0.14 0.12 0.39 -0.75 4.13 4.03 3ipaA1 VAL 66 HB 0.10 0.05 0.16 -0.04 2.12 2.39 3ipaA1 VAL 66 HG13 0.08 0.01 -0.08 -0.04 0.97 0.93 3ipaA1 VAL 66 HG23 0.18 0.07 -0.02 -0.04 0.95 1.13 3ipaA1 ALA 67 H 0.09 0.50 -0.14 -0.55 8.40 8.31 3ipaA1 ALA 67 HA 0.05 0.02 0.38 -0.75 4.34 4.03 3ipaA1 ALA 67 HB3 0.05 -0.01 0.09 -0.04 1.41 1.51 3ipaA1 ASP 68 H 0.11 0.41 -0.33 -0.55 8.40 8.05 3ipaA1 ASP 68 HA 0.05 0.06 0.50 -0.75 4.63 4.49 3ipaA1 ASP 68 HB2 0.14 0.05 0.08 -0.04 2.71 2.94 3ipaA1 ASP 68 HB3 0.07 -0.07 0.09 -0.04 2.70 2.75 3ipaA1 GLY 69 H 0.06 0.45 -0.50 -0.55 8.43 7.90 3ipaA1 GLY 69 HA2 0.03 0.08 0.28 -0.51 4.01 3.90 3ipaA1 GLY 69 HA3 0.02 -0.01 0.35 -0.51 4.01 3.86 3ipaA1 VAL 70 H 0.05 0.36 -0.17 -0.55 8.24 7.93 3ipaA1 VAL 70 HA -0.05 0.01 0.40 -0.75 4.13 3.74 3ipaA1 VAL 70 HB 0.03 0.05 -0.16 -0.04 2.12 1.99 3ipaA1 VAL 70 HG13 -0.25 -0.04 -0.27 -0.04 0.97 0.37 3ipaA1 VAL 70 HG23 -0.17 -0.03 -0.13 -0.04 0.95 0.58 3ipaA1 LYS 71 H -0.04 0.51 0.41 -0.55 8.42 8.74 3ipaA1 LYS 71 HA -0.19 0.27 1.01 -0.75 4.32 4.66 3ipaA1 LYS 71 HB2 0.03 -0.01 0.19 -0.04 1.87 2.04 3ipaA1 LYS 71 HB3 -0.45 -0.04 0.18 -0.04 1.79 1.45 3ipaA1 LYS 71 HG2 -0.02 0.17 -0.00 -0.04 1.46 1.56 3ipaA1 LYS 71 HG3 0.01 -0.06 0.10 -0.04 1.46 1.47 3ipaA1 LYS 71 HD2 -0.09 -0.09 0.13 -0.04 1.69 1.60 3ipaA1 LYS 71 HD3 -0.07 0.16 0.03 -0.04 1.68 1.76 3ipaA1 LYS 71 HE2 -0.02 -0.07 0.03 -0.04 2.99 2.89 3ipaA1 LYS 71 HE3 -0.01 0.13 -0.01 -0.04 2.99 3.05 3ipaA1 PHE 72 H 0.00 0.25 0.38 -0.55 8.34 8.41 3ipaA1 PHE 72 HA -0.11 0.31 0.97 -0.75 4.62 5.04 3ipaA1 PHE 72 HB2 -0.11 -0.09 0.06 -0.04 3.15 2.97 3ipaA1 PHE 72 HB3 -0.11 0.02 -0.00 -0.04 3.06 2.92 3ipaA1 PHE 72 HD2 -0.08 -0.00 -0.06 -0.04 7.28 7.09 3ipaA1 PHE 72 HE2 -0.05 0.02 -0.04 -0.04 7.38 7.27 3ipaA1 PHE 72 HZ -0.03 0.05 -0.24 -0.04 7.32 7.06 3ipaA1 VAL 73 H -0.09 0.80 0.33 -0.55 8.24 8.73 3ipaA1 VAL 73 HA -0.24 0.21 1.02 -0.75 4.13 4.37 3ipaA1 VAL 73 HB -0.38 0.03 -0.01 -0.04 2.12 1.71 3ipaA1 VAL 73 HG13 -0.08 -0.04 -0.41 -0.04 0.97 0.40 3ipaA1 VAL 73 HG23 -0.64 -0.01 -0.30 -0.04 0.95 -0.04 3ipaA1 VAL 74 H -0.11 0.71 0.29 -0.55 8.24 8.59 3ipaA1 VAL 74 HA -0.00 0.36 1.04 -0.75 4.13 4.78 3ipaA1 VAL 74 HB -0.04 -0.04 0.23 -0.04 2.12 2.22 3ipaA1 VAL 74 HG13 0.03 -0.01 -0.00 -0.04 0.97 0.95 3ipaA1 VAL 74 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.80 3ipaA1 GLY 75 H 0.02 0.59 0.20 -0.55 8.43 8.70 3ipaA1 GLY 75 HA2 0.00 -0.06 0.41 -0.51 4.01 3.85 3ipaA1 GLY 75 HA3 -0.14 0.22 0.74 -0.51 4.01 4.32 3ipaA1 HIS 76 H 0.24 -0.01 0.01 -0.55 8.41 8.10 3ipaA1 HIS 76 HA 0.08 0.60 0.45 -0.75 4.63 5.00 3ipaA1 HIS 76 HB2 0.02 -0.02 -0.02 -0.04 3.26 3.19 3ipaA1 HIS 76 HB3 0.07 -0.29 0.05 -0.04 3.20 2.99 3ipaA1 HIS 76 HD2 0.25 0.11 -0.38 -0.04 6.97 6.90 3ipaA1 HIS 76 HE1 0.12 0.06 -0.12 -0.04 7.75 7.77 3ipaA1 PHE 77 H 0.24 0.00 0.13 -0.55 8.34 8.16 3ipaA1 PHE 77 HA -0.20 0.22 0.75 -0.75 4.62 4.64 3ipaA1 PHE 77 HB2 -0.05 0.12 0.03 -0.04 3.15 3.20 3ipaA1 PHE 77 HB3 -0.04 -0.14 0.16 -0.04 3.06 3.01 3ipaA1 PHE 77 HD2 -0.25 -0.00 -0.03 -0.04 7.28 6.95 3ipaA1 PHE 77 HE2 -0.49 0.01 0.00 -0.04 7.38 6.87 3ipaA1 PHE 77 HZ -1.30 0.05 0.02 -0.04 7.32 6.05 3ipaA1 ASN 78 H 0.05 0.02 0.10 -0.55 8.53 8.15 3ipaA1 ASN 78 HA -0.49 0.15 0.56 -0.75 4.76 4.22 3ipaA1 ASN 78 HB2 -0.02 -0.03 0.09 -0.04 2.88 2.87 3ipaA1 ASN 78 HB3 -0.08 -0.04 0.08 -0.04 2.79 2.70 3ipaA1 ASN 78 HD21 0.21 0.05 0.03 -0.04 7.03 7.28 3ipaA1 ASN 78 HD22 -0.09 -0.04 0.05 -0.04 7.74 7.62 3ipaA1 SER 79 H -0.29 0.16 0.23 -0.55 8.46 8.02 3ipaA1 SER 79 HA -0.17 0.21 0.49 -0.75 4.49 4.27 3ipaA1 SER 79 HB2 -0.03 -0.11 0.18 -0.04 3.95 3.95 3ipaA1 SER 79 HB3 -0.02 0.14 0.02 -0.04 3.93 4.04 3ipaA1 GLY 80 H -0.06 0.00 -0.08 -0.55 8.43 7.75 3ipaA1 GLY 80 HA2 -0.02 0.18 0.41 -0.51 4.01 4.08 3ipaA1 GLY 80 HA3 -0.02 0.04 0.30 -0.51 4.01 3.83 3ipaA1 VAL 81 H -0.07 -0.02 -0.55 -0.55 8.24 7.05 3ipaA1 VAL 81 HA -0.09 0.20 0.77 -0.75 4.13 4.25 3ipaA1 VAL 81 HB -0.06 -0.03 0.05 -0.04 2.12 2.05 3ipaA1 VAL 81 HG13 -0.32 0.01 -0.20 -0.04 0.97 0.43 3ipaA1 VAL 81 HG23 -0.01 -0.04 -0.33 -0.04 0.95 0.53 3ipaA1 SER 82 H -0.09 0.42 0.00 -0.55 8.46 8.25 3ipaA1 SER 82 HA -0.02 0.05 0.26 -0.75 4.49 4.03 3ipaA1 SER 82 HB2 -0.21 -0.03 0.07 -0.04 3.95 3.74 3ipaA1 SER 82 HB3 -0.18 0.17 0.03 -0.04 3.93 3.91 3ipaA1 ILE 83 H 0.03 0.45 -0.16 -0.55 8.25 8.03 3ipaA1 ILE 83 HA 0.21 0.12 0.37 -0.75 4.18 4.13 3ipaA1 ILE 83 HB 0.03 0.01 0.08 -0.04 1.89 1.97 3ipaA1 ILE 83 HG12 0.18 0.08 -0.14 -0.04 1.49 1.57 3ipaA1 ILE 83 HG13 0.20 -0.07 0.01 -0.04 1.21 1.31 3ipaA1 ILE 83 HG23 0.02 0.02 -0.18 -0.04 0.93 0.75 3ipaA1 ILE 83 HD13 0.06 -0.05 -0.12 -0.04 0.88 0.72 3ipaA1 PRO 84 HA -0.05 0.11 0.45 -0.51 4.44 4.44 3ipaA1 PRO 84 HB2 -0.09 0.04 -0.01 -0.04 2.28 2.19 3ipaA1 PRO 84 HB3 -0.06 0.04 0.05 -0.04 2.02 2.01 3ipaA1 PRO 84 HG2 -0.05 0.09 0.13 -0.04 2.03 2.17 3ipaA1 PRO 84 HG3 -0.03 0.00 0.05 -0.04 2.03 2.01 3ipaA1 PRO 84 HD2 -0.05 0.04 -0.49 -0.04 3.68 3.14 3ipaA1 PRO 84 HD3 -0.01 -0.01 0.01 -0.04 3.65 3.60 3ipaA1 ALA 85 H -0.13 0.48 -0.23 -0.55 8.40 7.98 3ipaA1 ALA 85 HA -0.32 0.03 0.33 -0.75 4.34 3.63 3ipaA1 ALA 85 HB3 -0.26 -0.01 -0.05 -0.04 1.41 1.04 3ipaA1 SER 86 H 0.02 0.55 -0.31 -0.55 8.46 8.17 3ipaA1 SER 86 HA 0.19 0.01 0.28 -0.75 4.49 4.22 3ipaA1 SER 86 HB2 -0.12 -0.03 0.06 -0.04 3.95 3.82 3ipaA1 SER 86 HB3 0.28 0.03 0.12 -0.04 3.93 4.32 3ipaA1 GLU 87 H -0.10 0.35 -0.40 -0.55 8.60 7.91 3ipaA1 GLU 87 HA -0.07 0.05 0.53 -0.75 4.29 4.05 3ipaA1 GLU 87 HB2 -0.07 0.13 0.12 -0.04 2.09 2.23 3ipaA1 GLU 87 HB3 -0.04 -0.01 -0.01 -0.04 1.99 1.89 3ipaA1 GLU 87 HG2 -0.06 -0.01 -0.00 -0.04 2.34 2.22 3ipaA1 GLU 87 HG3 -0.06 0.12 0.06 -0.04 2.34 2.43 3ipaA1 VAL 88 H -0.18 0.29 -0.08 -0.55 8.24 7.71 3ipaA1 VAL 88 HA -0.05 0.05 0.45 -0.75 4.13 3.82 3ipaA1 VAL 88 HB -0.41 0.12 0.12 -0.04 2.12 1.91 3ipaA1 VAL 88 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.66 3ipaA1 VAL 88 HG23 -0.12 0.00 0.03 -0.04 0.95 0.82 3ipaA1 TYR 89 H -0.32 0.43 -0.20 -0.55 8.29 7.65 3ipaA1 TYR 89 HA 0.05 0.07 0.28 -0.75 4.56 4.21 3ipaA1 TYR 89 HB2 -0.05 0.05 0.03 -0.04 3.06 3.05 3ipaA1 TYR 89 HB3 -0.03 0.14 -0.14 -0.04 2.98 2.91 3ipaA1 TYR 89 HD2 0.11 0.03 -0.22 -0.04 7.15 7.03 3ipaA1 TYR 89 HE2 0.33 -0.04 -0.17 -0.04 6.85 6.93 3ipaA1 ALA 90 H -0.00 0.52 -0.19 -0.55 8.40 8.18 3ipaA1 ALA 90 HA -0.13 0.03 0.36 -0.75 4.34 3.85 3ipaA1 ALA 90 HB3 -0.11 -0.01 0.14 -0.04 1.41 1.39 3ipaA1 GLU 91 H 0.09 0.40 -0.45 -0.55 8.60 8.10 3ipaA1 GLU 91 HA 0.15 0.08 0.66 -0.75 4.29 4.43 3ipaA1 GLU 91 HB2 0.05 0.09 0.10 -0.04 2.09 2.29 3ipaA1 GLU 91 HB3 0.06 -0.07 0.14 -0.04 1.99 2.08 3ipaA1 GLU 91 HG2 0.06 -0.04 0.00 -0.04 2.34 2.32 3ipaA1 GLU 91 HG3 0.05 0.02 -0.02 -0.04 2.34 2.36 3ipaA1 ASN 92 H 0.20 0.36 -0.46 -0.55 8.53 8.08 3ipaA1 ASN 92 HA 0.10 0.14 0.84 -0.75 4.76 5.08 3ipaA1 ASN 92 HB2 0.14 0.08 0.05 -0.04 2.88 3.11 3ipaA1 ASN 92 HB3 0.10 -0.02 0.16 -0.04 2.79 2.99 3ipaA1 ASN 92 HD21 0.04 -0.10 -0.10 -0.04 7.03 6.83 3ipaA1 ASN 92 HD22 0.07 0.47 -0.02 -0.04 7.74 8.22 3ipaA1 GLY 93 H 0.32 0.16 -0.11 -0.55 8.43 8.25 3ipaA1 GLY 93 HA2 0.29 -0.05 0.27 -0.51 4.01 4.00 3ipaA1 GLY 93 HA3 0.10 0.03 0.23 -0.51 4.01 3.86 3ipaA1 ILE 94 H 0.29 0.49 -0.10 -0.55 8.25 8.38 3ipaA1 ILE 94 HA -0.05 0.38 1.03 -0.75 4.18 4.78 3ipaA1 ILE 94 HB 0.16 -0.14 -0.05 -0.04 1.89 1.81 3ipaA1 ILE 94 HG12 -0.04 0.19 -0.28 -0.04 1.49 1.32 3ipaA1 ILE 94 HG13 0.09 0.22 -0.35 -0.04 1.21 1.12 3ipaA1 ILE 94 HG23 -0.30 -0.05 -0.56 -0.04 0.93 -0.03 3ipaA1 ILE 94 HD13 0.16 -0.06 -0.24 -0.04 0.88 0.70 3ipaA1 LEU 95 H -0.25 0.53 0.29 -0.55 8.37 8.39 3ipaA1 LEU 95 HA -0.31 0.11 0.75 -0.75 4.35 4.15 3ipaA1 LEU 95 HB2 0.08 -0.01 0.06 -0.04 1.64 1.73 3ipaA1 LEU 95 HB3 0.06 -0.05 0.18 -0.04 1.64 1.79 3ipaA1 LEU 95 HG 0.14 0.14 -0.01 -0.04 1.64 1.87 3ipaA1 LEU 95 HD13 0.03 0.02 -0.11 -0.04 0.93 0.83 3ipaA1 LEU 95 HD23 0.00 -0.03 -0.39 -0.04 0.89 0.43 3ipaA1 GLU 96 H -0.06 0.65 0.29 -0.55 8.60 8.93 3ipaA1 GLU 96 HA -0.01 0.19 1.15 -0.75 4.29 4.87 3ipaA1 GLU 96 HB2 0.08 -0.05 -0.11 -0.04 2.09 1.97 3ipaA1 GLU 96 HB3 0.18 -0.02 0.12 -0.04 1.99 2.23 3ipaA1 GLU 96 HG2 0.31 0.01 -0.30 -0.04 2.34 2.32 3ipaA1 GLU 96 HG3 0.16 -0.01 -0.13 -0.04 2.34 2.31 3ipaA1 ILE 97 H 0.07 0.65 0.32 -0.55 8.25 8.74 3ipaA1 ILE 97 HA 0.26 0.29 0.98 -0.75 4.18 4.95 3ipaA1 ILE 97 HB 0.03 0.07 -0.12 -0.04 1.89 1.83 3ipaA1 ILE 97 HG12 0.14 -0.14 -0.32 -0.04 1.49 1.13 3ipaA1 ILE 97 HG13 0.23 0.01 -0.40 -0.04 1.21 1.00 3ipaA1 ILE 97 HG23 0.01 0.00 0.04 -0.04 0.93 0.94 3ipaA1 ILE 97 HD13 0.04 0.04 -0.15 -0.04 0.88 0.77 3ipaA1 THR 98 H 0.19 0.66 0.32 -0.55 8.28 8.91 3ipaA1 THR 98 HA 0.02 0.06 0.82 -0.75 4.39 4.54 3ipaA1 THR 98 HB -0.28 0.14 0.00 -0.04 4.32 4.14 3ipaA1 THR 98 HG23 -0.26 0.07 0.12 -0.04 1.22 1.11 3ipaA1 PRO 99 HA 0.18 0.12 0.69 -0.51 4.44 4.93 3ipaA1 PRO 99 HB2 0.25 -0.04 -0.13 -0.04 2.28 2.32 3ipaA1 PRO 99 HB3 0.18 0.17 -0.23 -0.04 2.02 2.10 3ipaA1 PRO 99 HG2 0.03 -0.06 -0.07 -0.04 2.03 1.90 3ipaA1 PRO 99 HG3 0.09 0.07 -0.02 -0.04 2.03 2.12 3ipaA1 PRO 99 HD2 -0.01 0.13 0.22 -0.04 3.68 3.98 3ipaA1 PRO 99 HD3 0.04 0.25 0.25 -0.04 3.65 4.14 3ipaA1 ALA 100 H -0.16 -0.02 -0.12 -0.55 8.40 7.56 3ipaA1 ALA 100 HA -0.38 0.18 0.84 -0.75 4.34 4.24 3ipaA1 ALA 100 HB3 -0.86 -0.01 -0.06 -0.04 1.41 0.44 3ipaA1 ALA 101 H -0.29 0.04 0.04 -0.55 8.40 7.65 3ipaA1 ALA 101 HA -0.43 -0.02 0.63 -0.75 4.34 3.77 3ipaA1 ALA 101 HB3 -0.45 -0.00 -0.14 -0.04 1.41 0.78 3ipaA1 THR 102 H -0.19 -0.10 0.22 -0.55 8.28 7.66 3ipaA1 THR 102 HA 0.01 0.55 0.66 -0.75 4.39 4.86 3ipaA1 THR 102 HB 0.10 -0.15 -0.05 -0.04 4.32 4.18 3ipaA1 THR 102 HG23 0.06 0.15 -0.24 -0.04 1.22 1.15 3ipaA1 ASN 103 H -0.01 -0.07 0.05 -0.55 8.53 7.96 3ipaA1 ASN 103 HA 0.06 0.10 0.52 -0.75 4.76 4.68 3ipaA1 ASN 103 HB2 0.07 -0.13 0.06 -0.04 2.88 2.84 3ipaA1 ASN 103 HB3 0.04 0.01 0.06 -0.04 2.79 2.86 3ipaA1 ASN 103 HD21 -0.01 0.11 0.01 -0.04 7.03 7.10 3ipaA1 ASN 103 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 3ipaA1 PRO 104 HA 0.07 0.14 0.30 -0.51 4.44 4.44 3ipaA1 PRO 104 HB2 0.02 0.08 0.03 -0.04 2.28 2.37 3ipaA1 PRO 104 HB3 0.03 0.13 0.07 -0.04 2.02 2.20 3ipaA1 PRO 104 HG2 0.01 0.14 0.08 -0.04 2.03 2.22 3ipaA1 PRO 104 HG3 0.03 -0.16 0.14 -0.04 2.03 2.01 3ipaA1 PRO 104 HD2 0.01 0.13 0.21 -0.04 3.68 4.00 3ipaA1 PRO 104 HD3 0.03 -0.01 0.36 -0.04 3.65 3.99 3ipaA1 VAL 105 H 0.04 0.01 -0.36 -0.55 8.24 7.38 3ipaA1 VAL 105 HA 0.02 0.13 0.21 -0.75 4.13 3.73 3ipaA1 VAL 105 HB 0.04 -0.11 -0.05 -0.04 2.12 1.96 3ipaA1 VAL 105 HG13 0.01 0.04 -0.14 -0.04 0.97 0.83 3ipaA1 VAL 105 HG23 0.01 0.01 -0.01 -0.04 0.95 0.91 3ipaA1 PHE 106 H 0.18 0.30 -0.41 -0.55 8.34 7.86 3ipaA1 PHE 106 HA -0.03 0.01 0.25 -0.75 4.62 4.10 3ipaA1 PHE 106 HB2 -0.02 -0.22 -0.02 -0.04 3.15 2.86 3ipaA1 PHE 106 HB3 -0.01 0.12 -0.09 -0.04 3.06 3.04 3ipaA1 PHE 106 HD2 -0.01 -0.03 -0.26 -0.04 7.28 6.95 3ipaA1 PHE 106 HE2 0.04 0.20 -0.06 -0.04 7.38 7.52 3ipaA1 PHE 106 HZ 0.06 0.10 0.01 -0.04 7.32 7.44 3ipaA1 THR 107 H 0.07 0.32 -0.28 -0.55 8.28 7.84 3ipaA1 THR 107 HA -0.24 0.28 0.98 -0.75 4.39 4.65 3ipaA1 THR 107 HB -0.05 0.13 0.10 -0.04 4.32 4.46 3ipaA1 THR 107 HG23 0.07 0.01 -0.34 -0.04 1.22 0.91 3ipaA1 GLU 108 H -0.05 0.44 -0.25 -0.55 8.60 8.20 3ipaA1 GLU 108 HA -0.03 0.22 0.87 -0.75 4.29 4.60 3ipaA1 GLU 108 HB2 -0.00 -0.07 -0.02 -0.04 2.09 1.96 3ipaA1 GLU 108 HB3 -0.01 -0.00 0.14 -0.04 1.99 2.08 3ipaA1 GLU 108 HG2 0.01 0.06 -0.26 -0.04 2.34 2.11 3ipaA1 GLU 108 HG3 0.01 -0.16 -0.17 -0.04 2.34 1.98 3ipaA1 ARG 109 H -0.10 0.14 -0.19 -0.55 8.46 7.76 3ipaA1 ARG 109 HA -0.04 0.23 0.90 -0.75 4.34 4.68 3ipaA1 ARG 109 HB2 -0.11 0.02 0.01 -0.04 1.90 1.77 3ipaA1 ARG 109 HB3 -0.06 0.02 0.10 -0.04 1.80 1.82 3ipaA1 ARG 109 HG2 -0.03 -0.00 -0.05 -0.04 1.67 1.55 3ipaA1 ARG 109 HG3 -0.05 0.02 -0.23 -0.04 1.67 1.37 3ipaA1 ARG 109 HD2 -0.06 0.00 -0.05 -0.04 3.22 3.08 3ipaA1 ARG 109 HD3 -0.03 -0.12 -0.09 -0.04 3.22 2.94 3ipaA1 GLY 110 H -0.07 0.12 -0.11 -0.55 8.43 7.83 3ipaA1 GLY 110 HA2 -0.03 0.09 0.24 -0.51 4.01 3.80 3ipaA1 GLY 110 HA3 -0.02 0.08 0.35 -0.51 4.01 3.92 3ipaA1 LEU 111 H -0.13 -0.05 -0.21 -0.55 8.37 7.43 3ipaA1 LEU 111 HA -0.02 0.16 0.70 -0.75 4.35 4.44 3ipaA1 LEU 111 HB2 -0.29 0.02 0.08 -0.04 1.64 1.41 3ipaA1 LEU 111 HB3 -0.31 -0.06 0.04 -0.04 1.64 1.27 3ipaA1 LEU 111 HG -0.13 -0.07 -0.15 -0.04 1.64 1.25 3ipaA1 LEU 111 HD13 -0.19 0.02 -0.09 -0.04 0.93 0.63 3ipaA1 LEU 111 HD23 -0.04 0.03 -0.08 -0.04 0.89 0.76 3ipaA1 TRP 112 H 0.18 0.17 0.18 -0.55 7.97 7.95 3ipaA1 TRP 112 HA -0.05 0.16 0.32 -0.75 4.62 4.29 3ipaA1 TRP 112 HB2 0.02 0.03 0.07 -0.04 3.23 3.31 3ipaA1 TRP 112 HB3 -0.01 0.02 0.12 -0.04 3.23 3.32 3ipaA1 TRP 112 HD1 -0.01 -0.01 0.12 -0.04 7.22 7.28 3ipaA1 TRP 112 HE1 0.00 0.49 0.21 -0.04 10.20 10.86 3ipaA1 TRP 112 HE3 0.07 0.04 -0.27 -0.04 7.59 7.39 3ipaA1 TRP 112 HZ2 0.00 -0.07 -0.06 -0.04 7.44 7.27 3ipaA1 TRP 112 HZ3 0.01 0.06 -0.51 -0.04 7.13 6.65 3ipaA1 TRP 112 HH2 -0.06 0.03 -0.58 -0.04 7.19 6.54 3ipaA1 ASN 113 H -0.82 -0.04 -0.36 -0.55 8.53 6.75 3ipaA1 ASN 113 HA -0.51 0.24 0.45 -0.75 4.76 4.18 3ipaA1 ASN 113 HB2 -1.07 0.03 0.17 -0.04 2.88 1.97 3ipaA1 ASN 113 HB3 -3.48 -0.02 -0.08 -0.04 2.79 -0.83 3ipaA1 ASN 113 HD21 -0.15 0.08 0.03 -0.04 7.03 6.95 3ipaA1 ASN 113 HD22 -0.28 0.43 -0.04 -0.04 7.74 7.81 3ipaA1 THR 114 H -0.48 0.21 -0.17 -0.55 8.28 7.29 3ipaA1 THR 114 HA -0.18 0.20 0.85 -0.75 4.39 4.50 3ipaA1 THR 114 HB -0.94 -0.02 -0.03 -0.04 4.32 3.29 3ipaA1 THR 114 HG23 -0.67 -0.03 0.02 -0.04 1.22 0.50 3ipaA1 PHE 115 H 0.28 0.56 0.52 -0.55 8.34 9.14 3ipaA1 PHE 115 HA 0.09 0.29 0.89 -0.75 4.62 5.14 3ipaA1 PHE 115 HB2 -0.04 -0.08 0.02 -0.04 3.15 3.00 3ipaA1 PHE 115 HB3 -0.12 0.03 0.08 -0.04 3.06 3.01 3ipaA1 PHE 115 HD2 -0.32 0.06 -0.22 -0.04 7.28 6.77 3ipaA1 PHE 115 HE2 -0.10 -0.00 -0.15 -0.04 7.38 7.10 3ipaA1 PHE 115 HZ 0.00 0.07 -0.03 -0.04 7.32 7.32 3ipaA1 ARG 116 H 0.44 0.60 0.33 -0.55 8.46 9.28 3ipaA1 ARG 116 HA 0.24 0.14 0.81 -0.75 4.34 4.78 3ipaA1 ARG 116 HB2 0.20 0.20 0.01 -0.04 1.90 2.27 3ipaA1 ARG 116 HB3 0.13 -0.13 0.16 -0.04 1.80 1.93 3ipaA1 ARG 116 HG2 0.35 0.01 -0.42 -0.04 1.67 1.58 3ipaA1 ARG 116 HG3 0.26 0.05 -0.21 -0.04 1.67 1.72 3ipaA1 ARG 116 HD2 0.13 0.17 -0.15 -0.04 3.22 3.33 3ipaA1 ARG 116 HD3 0.07 0.14 -0.05 -0.04 3.22 3.33 3ipaA1 THR 117 H 0.22 0.38 0.26 -0.55 8.28 8.59 3ipaA1 THR 117 HA 0.22 0.26 0.88 -0.75 4.39 4.99 3ipaA1 THR 117 HB 0.18 -0.05 0.14 -0.04 4.32 4.56 3ipaA1 THR 117 HG23 0.22 -0.00 -0.18 -0.04 1.22 1.21 3ipaA1 CYS 118 H 0.18 0.04 0.04 -0.55 8.50 8.21 3ipaA1 CYS 118 HA 0.17 0.17 0.78 -0.75 4.58 4.93 3ipaA1 CYS 118 HB2 0.07 -0.17 0.02 -0.04 2.97 2.85 3ipaA1 CYS 118 HB3 0.11 0.25 -0.13 -0.04 2.97 3.15 3ipaA1 GLY 119 H 0.01 -0.01 0.05 -0.55 8.43 7.93 3ipaA1 GLY 119 HA2 0.09 0.25 0.48 -0.51 4.01 4.32 3ipaA1 GLY 119 HA3 0.10 -0.04 0.33 -0.51 4.01 3.88 3ipaA1 ARG 120 H 0.27 0.17 0.21 -0.55 8.46 8.56 3ipaA1 ARG 120 HA 0.12 0.32 0.92 -0.75 4.34 4.95 3ipaA1 ARG 120 HB2 0.08 -0.19 0.09 -0.04 1.90 1.84 3ipaA1 ARG 120 HB3 0.10 0.19 -0.08 -0.04 1.80 1.97 3ipaA1 ARG 120 HG2 0.12 0.06 -0.05 -0.04 1.67 1.75 3ipaA1 ARG 120 HG3 0.10 -0.16 0.04 -0.04 1.67 1.61 3ipaA1 ARG 120 HD2 0.09 0.10 -0.09 -0.04 3.22 3.28 3ipaA1 ARG 120 HD3 0.08 0.09 -0.04 -0.04 3.22 3.31 3ipaA1 ASP 121 H 0.05 0.49 0.28 -0.55 8.40 8.68 3ipaA1 ASP 121 HA -0.06 -0.00 0.21 -0.75 4.63 4.03 3ipaA1 ASP 121 HB2 -0.00 0.04 0.07 -0.04 2.71 2.78 3ipaA1 ASP 121 HB3 -0.06 0.02 0.05 -0.04 2.70 2.67 3ipaA1 ASP 122 H 0.03 0.12 -0.09 -0.55 8.40 7.91 3ipaA1 ASP 122 HA -0.01 0.14 0.74 -0.75 4.63 4.75 3ipaA1 ASP 122 HB2 0.01 0.12 0.04 -0.04 2.71 2.84 3ipaA1 ASP 122 HB3 0.01 0.03 0.11 -0.04 2.70 2.80 3ipaA1 GLN 123 H 0.07 0.12 -0.14 -0.55 8.47 7.98 3ipaA1 GLN 123 HA 0.08 0.16 0.52 -0.75 4.36 4.36 3ipaA1 GLN 123 HB2 0.26 0.09 0.24 -0.04 2.15 2.70 3ipaA1 GLN 123 HB3 0.23 0.02 0.07 -0.04 2.02 2.29 3ipaA1 GLN 123 HG2 0.09 0.10 0.05 -0.04 2.40 2.60 3ipaA1 GLN 123 HG3 0.09 -0.10 0.06 -0.04 2.39 2.40 3ipaA1 GLN 123 HE21 0.07 0.14 0.02 -0.04 6.97 7.16 3ipaA1 GLN 123 HE22 0.07 0.03 0.01 -0.04 7.69 7.76 3ipaA1 GLN 124 H -0.07 0.35 0.03 -0.55 8.47 8.23 3ipaA1 GLN 124 HA -0.35 0.08 0.33 -0.75 4.36 3.66 3ipaA1 GLN 124 HB2 -0.96 0.04 -0.01 -0.04 2.15 1.17 3ipaA1 GLN 124 HB3 -0.26 -0.03 0.06 -0.04 2.02 1.75 3ipaA1 GLN 124 HG2 -0.20 0.04 -0.15 -0.04 2.40 2.05 3ipaA1 GLN 124 HG3 -0.69 0.04 -0.01 -0.04 2.39 1.70 3ipaA1 GLN 124 HE21 0.02 -0.09 -0.01 -0.04 6.97 6.85 3ipaA1 GLN 124 HE22 -0.21 0.04 -0.10 -0.04 7.69 7.38 3ipaA1 GLY 125 H -0.07 0.60 -0.15 -0.55 8.43 8.26 3ipaA1 GLY 125 HA2 -0.06 -0.01 0.37 -0.51 4.01 3.79 3ipaA1 GLY 125 HA3 -0.06 0.06 0.14 -0.51 4.01 3.63 3ipaA1 GLY 126 H -0.01 0.32 -0.46 -0.55 8.43 7.73 3ipaA1 GLY 126 HA2 0.00 0.05 0.44 -0.51 4.01 3.99 3ipaA1 GLY 126 HA3 0.02 0.12 0.30 -0.51 4.01 3.94 3ipaA1 ILE 127 H 0.04 0.38 -0.15 -0.55 8.25 7.98 3ipaA1 ILE 127 HA 0.09 0.09 0.43 -0.75 4.18 4.04 3ipaA1 ILE 127 HB 0.09 0.02 0.11 -0.04 1.89 2.07 3ipaA1 ILE 127 HG12 0.12 0.14 0.10 -0.04 1.49 1.81 3ipaA1 ILE 127 HG13 0.19 -0.05 0.03 -0.04 1.21 1.34 3ipaA1 ILE 127 HG23 0.15 0.00 -0.23 -0.04 0.93 0.81 3ipaA1 ILE 127 HD13 0.10 0.01 -0.00 -0.04 0.88 0.94 3ipaA1 ALA 128 H 0.03 0.48 -0.12 -0.55 8.40 8.25 3ipaA1 ALA 128 HA 0.13 0.04 0.32 -0.75 4.34 4.07 3ipaA1 ALA 128 HB3 0.05 -0.02 0.04 -0.04 1.41 1.44 3ipaA1 GLY 129 H -0.02 0.71 -0.06 -0.55 8.43 8.51 3ipaA1 GLY 129 HA2 -0.04 0.00 0.39 -0.51 4.01 3.86 3ipaA1 GLY 129 HA3 -0.03 0.07 0.30 -0.51 4.01 3.84 3ipaA1 LYS 130 H 0.06 0.45 -0.27 -0.55 8.42 8.10 3ipaA1 LYS 130 HA 0.04 0.09 0.43 -0.75 4.32 4.12 3ipaA1 LYS 130 HB2 0.04 0.06 0.11 -0.04 1.87 2.04 3ipaA1 LYS 130 HB3 0.09 0.06 0.10 -0.04 1.79 2.00 3ipaA1 LYS 130 HG2 0.03 -0.03 -0.10 -0.04 1.46 1.31 3ipaA1 LYS 130 HG3 0.02 0.02 0.05 -0.04 1.46 1.50 3ipaA1 LYS 130 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.67 3ipaA1 LYS 130 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 3ipaA1 LYS 130 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3ipaA1 LYS 130 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 3ipaA1 TYR 131 H 0.23 0.44 -0.28 -0.55 8.29 8.12 3ipaA1 TYR 131 HA 0.17 0.02 0.42 -0.75 4.56 4.41 3ipaA1 TYR 131 HB2 0.10 0.07 0.09 -0.04 3.06 3.28 3ipaA1 TYR 131 HB3 0.13 0.09 0.11 -0.04 2.98 3.27 3ipaA1 TYR 131 HD2 0.13 0.02 -0.21 -0.04 7.15 7.05 3ipaA1 TYR 131 HE2 -0.12 0.01 -0.07 -0.04 6.85 6.63 3ipaA1 LEU 132 H 0.25 0.54 -0.15 -0.55 8.37 8.47 3ipaA1 LEU 132 HA 0.50 -0.02 0.33 -0.75 4.35 4.40 3ipaA1 LEU 132 HB2 0.12 0.17 0.11 -0.04 1.64 2.01 3ipaA1 LEU 132 HB3 0.20 0.01 -0.08 -0.04 1.64 1.73 3ipaA1 LEU 132 HG 0.20 0.18 -0.01 -0.04 1.64 1.98 3ipaA1 LEU 132 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.75 3ipaA1 LEU 132 HD23 0.40 -0.02 -0.09 -0.04 0.89 1.13 3ipaA1 ALA 133 H 0.07 0.41 -0.27 -0.55 8.40 8.07 3ipaA1 ALA 133 HA 0.04 0.07 0.30 -0.75 4.34 3.99 3ipaA1 ALA 133 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 3ipaA1 ASP 134 H -0.07 0.47 -0.16 -0.55 8.40 8.09 3ipaA1 ASP 134 HA -0.19 0.06 0.46 -0.75 4.63 4.20 3ipaA1 ASP 134 HB2 -0.28 0.02 0.16 -0.04 2.71 2.57 3ipaA1 ASP 134 HB3 -0.52 -0.08 0.03 -0.04 2.70 2.10 3ipaA1 HIS 135 H -0.26 0.44 -0.17 -0.55 8.41 7.88 3ipaA1 HIS 135 HA -0.38 0.18 0.84 -0.75 4.63 4.51 3ipaA1 HIS 135 HB2 -1.22 0.06 0.01 -0.04 3.26 2.08 3ipaA1 HIS 135 HB3 -0.96 -0.05 0.04 -0.04 3.20 2.19 3ipaA1 HIS 135 HD2 -1.31 0.13 0.08 -0.04 6.97 5.83 3ipaA1 HIS 135 HE1 -0.17 -0.03 -0.03 -0.04 7.75 7.48 3ipaA1 PHE 136 H -0.07 0.58 -0.05 -0.55 8.34 8.25 3ipaA1 PHE 136 HA 0.05 0.14 0.86 -0.75 4.62 4.91 3ipaA1 PHE 136 HB2 0.09 0.08 0.12 -0.04 3.15 3.40 3ipaA1 PHE 136 HB3 0.07 -0.10 0.12 -0.04 3.06 3.12 3ipaA1 PHE 136 HD2 0.14 0.01 -0.04 -0.04 7.28 7.35 3ipaA1 PHE 136 HE2 0.23 -0.03 -0.09 -0.04 7.38 7.45 3ipaA1 PHE 136 HZ 0.19 -0.01 -0.07 -0.04 7.32 7.38 3ipaA1 LYS 137 H 0.01 0.20 -0.22 -0.55 8.42 7.86 3ipaA1 LYS 137 HA 0.05 0.07 0.28 -0.75 4.32 3.96 3ipaA1 LYS 137 HB2 -0.02 0.34 0.16 -0.04 1.87 2.30 3ipaA1 LYS 137 HB3 -0.00 -0.12 0.06 -0.04 1.79 1.70 3ipaA1 LYS 137 HG2 0.02 -0.01 -0.21 -0.04 1.46 1.21 3ipaA1 LYS 137 HG3 0.00 0.06 0.06 -0.04 1.46 1.54 3ipaA1 LYS 137 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 3ipaA1 LYS 137 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 3ipaA1 LYS 137 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 3ipaA1 LYS 137 HE3 -0.00 0.04 0.01 -0.04 2.99 2.99 3ipaA1 ASP 138 H 0.08 0.00 -0.34 -0.55 8.40 7.60 3ipaA1 ASP 138 HA 0.04 0.24 0.74 -0.75 4.63 4.90 3ipaA1 ASP 138 HB2 0.05 -0.04 0.00 -0.04 2.71 2.68 3ipaA1 ASP 138 HB3 0.04 -0.01 0.11 -0.04 2.70 2.80 3ipaA1 ALA 139 H 0.12 0.43 -0.28 -0.55 8.40 8.13 3ipaA1 ALA 139 HA 0.06 0.04 0.39 -0.75 4.34 4.08 3ipaA1 ALA 139 HB3 0.10 -0.00 0.00 -0.04 1.41 1.47 3ipaA1 LYS 140 H 0.03 0.16 0.20 -0.55 8.42 8.25 3ipaA1 LYS 140 HA 0.03 0.17 0.82 -0.75 4.32 4.59 3ipaA1 LYS 140 HB2 0.01 0.10 0.14 -0.04 1.87 2.08 3ipaA1 LYS 140 HB3 0.02 -0.02 -0.06 -0.04 1.79 1.69 3ipaA1 LYS 140 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 3ipaA1 LYS 140 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 3ipaA1 LYS 140 HD2 0.01 0.12 0.09 -0.04 1.69 1.87 3ipaA1 LYS 140 HD3 0.02 0.22 0.08 -0.04 1.68 1.95 3ipaA1 LYS 140 HE2 0.02 -0.04 0.03 -0.04 2.99 2.96 3ipaA1 LYS 140 HE3 0.02 -0.04 0.04 -0.04 2.99 2.97 3ipaA1 VAL 141 H 0.04 0.26 0.17 -0.55 8.24 8.16 3ipaA1 VAL 141 HA 0.03 0.25 0.89 -0.75 4.13 4.54 3ipaA1 VAL 141 HB 0.06 -0.04 0.00 -0.04 2.12 2.10 3ipaA1 VAL 141 HG13 0.09 -0.03 -0.26 -0.04 0.97 0.72 3ipaA1 VAL 141 HG23 0.07 0.07 -0.24 -0.04 0.95 0.80 3ipaA1 ALA 142 H 0.04 0.73 0.41 -0.55 8.40 9.03 3ipaA1 ALA 142 HA 0.07 0.12 1.01 -0.75 4.34 4.79 3ipaA1 ALA 142 HB3 0.03 -0.00 0.01 -0.04 1.41 1.41 3ipaA1 ILE 143 H 0.11 0.79 0.26 -0.55 8.25 8.86 3ipaA1 ILE 143 HA 0.18 0.20 1.04 -0.75 4.18 4.85 3ipaA1 ILE 143 HB 0.24 0.03 0.28 -0.04 1.89 2.41 3ipaA1 ILE 143 HG12 0.13 -0.01 -0.06 -0.04 1.49 1.52 3ipaA1 ILE 143 HG13 0.12 0.01 -0.13 -0.04 1.21 1.16 3ipaA1 ILE 143 HG23 0.16 -0.02 -0.10 -0.04 0.93 0.93 3ipaA1 ILE 143 HD13 0.08 0.02 -0.00 -0.04 0.88 0.94 3ipaA1 ILE 144 H 0.12 0.86 0.37 -0.55 8.25 9.06 3ipaA1 ILE 144 HA -0.10 0.30 1.05 -0.75 4.18 4.68 3ipaA1 ILE 144 HB 0.37 -0.06 -0.03 -0.04 1.89 2.14 3ipaA1 ILE 144 HG12 0.07 0.09 -0.35 -0.04 1.49 1.27 3ipaA1 ILE 144 HG13 0.03 -0.00 -0.20 -0.04 1.21 0.99 3ipaA1 ILE 144 HG23 0.17 -0.01 -0.16 -0.04 0.93 0.88 3ipaA1 ILE 144 HD13 0.00 0.03 -0.35 -0.04 0.88 0.53 3ipaA1 HIS 145 H -0.44 0.60 0.45 -0.55 8.41 8.47 3ipaA1 HIS 145 HA -0.73 0.19 1.01 -0.75 4.63 4.34 3ipaA1 HIS 145 HB2 -0.32 -0.23 -0.12 -0.04 3.26 2.55 3ipaA1 HIS 145 HB3 -0.29 0.10 -0.09 -0.04 3.20 2.88 3ipaA1 HIS 145 HD2 -0.75 0.11 -0.15 -0.04 6.97 6.14 3ipaA1 HIS 145 HE1 -0.03 0.07 -0.02 -0.04 7.75 7.72 3ipaA1 ASP 146 H -0.34 0.24 0.28 -0.55 8.40 8.03 3ipaA1 ASP 146 HA 0.09 0.37 0.80 -0.75 4.63 5.13 3ipaA1 ASP 146 HB2 0.17 0.01 0.18 -0.04 2.71 3.03 3ipaA1 ASP 146 HB3 -0.12 0.02 0.09 -0.04 2.70 2.64 3ipaA1 LYS 147 H 0.45 0.07 -0.20 -0.55 8.42 8.18 3ipaA1 LYS 147 HA 0.22 0.05 0.30 -0.75 4.32 4.13 3ipaA1 LYS 147 HB2 0.06 0.19 -0.13 -0.04 1.87 1.95 3ipaA1 LYS 147 HB3 0.07 0.02 0.21 -0.04 1.79 2.05 3ipaA1 LYS 147 HG2 0.14 -0.01 -0.03 -0.04 1.46 1.52 3ipaA1 LYS 147 HG3 -0.01 0.06 -0.26 -0.04 1.46 1.21 3ipaA1 LYS 147 HD2 0.04 -0.02 -0.16 -0.04 1.69 1.51 3ipaA1 LYS 147 HD3 0.06 0.03 -0.06 -0.04 1.68 1.67 3ipaA1 LYS 147 HE2 0.01 0.02 -0.17 -0.04 2.99 2.82 3ipaA1 LYS 147 HE3 0.00 -0.08 -0.53 -0.04 2.99 2.33 3ipaA1 THR 148 H 0.00 -0.16 -0.24 -0.55 8.28 7.33 3ipaA1 THR 148 HA 0.01 0.42 0.98 -0.75 4.39 5.05 3ipaA1 THR 148 HB 0.03 -0.01 0.20 -0.04 4.32 4.50 3ipaA1 THR 148 HG23 0.04 0.11 0.02 -0.04 1.22 1.35 3ipaA1 PRO 149 HA -0.03 0.20 0.41 -0.51 4.44 4.50 3ipaA1 PRO 149 HB2 0.01 -0.16 0.02 -0.04 2.28 2.12 3ipaA1 PRO 149 HB3 -0.00 0.16 0.05 -0.04 2.02 2.19 3ipaA1 PRO 149 HG2 0.00 0.03 0.10 -0.04 2.03 2.12 3ipaA1 PRO 149 HG3 -0.00 0.21 0.09 -0.04 2.03 2.29 3ipaA1 PRO 149 HD2 0.01 -0.03 0.26 -0.04 3.68 3.88 3ipaA1 PRO 149 HD3 0.00 0.32 0.24 -0.04 3.65 4.18 3ipaA1 TYR 150 H 0.08 0.07 -0.12 -0.55 8.29 7.76 3ipaA1 TYR 150 HA -0.10 0.11 0.43 -0.75 4.56 4.25 3ipaA1 TYR 150 HB2 -0.14 -0.12 0.18 -0.04 3.06 2.94 3ipaA1 TYR 150 HB3 -0.12 -0.04 0.15 -0.04 2.98 2.92 3ipaA1 TYR 150 HD2 -0.14 -0.06 -0.02 -0.04 7.15 6.90 3ipaA1 TYR 150 HE2 -0.13 0.07 -0.09 -0.04 6.85 6.66 3ipaA1 GLY 151 H -0.10 0.02 -0.15 -0.55 8.43 7.65 3ipaA1 GLY 151 HA2 -0.77 0.01 -0.01 -0.51 4.01 2.74 3ipaA1 GLY 151 HA3 -0.34 0.02 0.28 -0.51 4.01 3.46 3ipaA1 GLN 152 H -0.19 0.50 0.02 -0.55 8.47 8.26 3ipaA1 GLN 152 HA -0.43 0.08 0.51 -0.75 4.36 3.76 3ipaA1 GLN 152 HB2 -0.38 -0.16 0.08 -0.04 2.15 1.65 3ipaA1 GLN 152 HB3 -0.21 0.11 -0.01 -0.04 2.02 1.87 3ipaA1 GLN 152 HG2 -0.24 0.05 -0.14 -0.04 2.40 2.03 3ipaA1 GLN 152 HG3 -0.87 0.00 0.02 -0.04 2.39 1.51 3ipaA1 GLN 152 HE21 0.05 0.06 -0.05 -0.04 6.97 6.99 3ipaA1 GLN 152 HE22 0.02 0.03 -0.06 -0.04 7.69 7.64 3ipaA1 GLY 153 H -0.18 0.32 -0.30 -0.55 8.43 7.73 3ipaA1 GLY 153 HA2 -0.10 0.08 0.43 -0.51 4.01 3.92 3ipaA1 GLY 153 HA3 -0.11 0.10 0.36 -0.51 4.01 3.85 3ipaA1 LEU 154 H -0.33 0.52 -0.09 -0.55 8.37 7.93 3ipaA1 LEU 154 HA -0.12 0.05 0.50 -0.75 4.35 4.02 3ipaA1 LEU 154 HB2 -0.39 -0.07 0.12 -0.04 1.64 1.26 3ipaA1 LEU 154 HB3 -0.48 0.04 0.17 -0.04 1.64 1.34 3ipaA1 LEU 154 HG 0.05 0.10 -0.25 -0.04 1.64 1.49 3ipaA1 LEU 154 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.85 3ipaA1 LEU 154 HD23 -0.16 -0.03 0.04 -0.04 0.89 0.70 3ipaA1 ALA 155 H -0.17 0.48 -0.04 -0.55 8.40 8.12 3ipaA1 ALA 155 HA 0.13 0.05 0.42 -0.75 4.34 4.18 3ipaA1 ALA 155 HB3 -0.03 0.01 0.06 -0.04 1.41 1.42 3ipaA1 ASP 156 H -0.07 0.55 -0.25 -0.55 8.40 8.09 3ipaA1 ASP 156 HA 0.02 0.06 0.40 -0.75 4.63 4.36 3ipaA1 ASP 156 HB2 -0.06 0.06 0.16 -0.04 2.71 2.83 3ipaA1 ASP 156 HB3 -0.04 -0.00 0.00 -0.04 2.70 2.61 3ipaA1 GLU 157 H -0.06 0.45 -0.08 -0.55 8.60 8.36 3ipaA1 GLU 157 HA -0.04 0.07 0.52 -0.75 4.29 4.09 3ipaA1 GLU 157 HB2 -0.06 0.02 0.21 -0.04 2.09 2.22 3ipaA1 GLU 157 HB3 -0.04 -0.03 0.11 -0.04 1.99 2.00 3ipaA1 GLU 157 HG2 -0.05 0.19 0.08 -0.04 2.34 2.52 3ipaA1 GLU 157 HG3 -0.04 -0.18 -0.26 -0.04 2.34 1.82 3ipaA1 THR 158 H -0.11 0.54 -0.12 -0.55 8.28 8.05 3ipaA1 THR 158 HA -0.14 0.17 0.54 -0.75 4.39 4.20 3ipaA1 THR 158 HB -0.45 0.09 0.14 -0.04 4.32 4.06 3ipaA1 THR 158 HG23 -0.85 -0.01 -0.20 -0.04 1.22 0.13 3ipaA1 LYS 159 H -0.08 0.63 -0.07 -0.55 8.42 8.35 3ipaA1 LYS 159 HA -0.04 0.02 0.43 -0.75 4.32 3.98 3ipaA1 LYS 159 HB2 0.06 0.00 0.12 -0.04 1.87 2.02 3ipaA1 LYS 159 HB3 -0.01 0.07 0.20 -0.04 1.79 2.00 3ipaA1 LYS 159 HG2 -0.04 0.02 -0.21 -0.04 1.46 1.20 3ipaA1 LYS 159 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 3ipaA1 LYS 159 HD2 -0.14 -0.06 -0.02 -0.04 1.69 1.43 3ipaA1 LYS 159 HD3 -0.12 0.01 -0.03 -0.04 1.68 1.50 3ipaA1 LYS 159 HE2 -0.23 -0.01 -0.03 -0.04 2.99 2.68 3ipaA1 LYS 159 HE3 -0.26 -0.01 -0.03 -0.04 2.99 2.64 3ipaA1 LYS 160 H -0.05 0.55 -0.16 -0.55 8.42 8.21 3ipaA1 LYS 160 HA -0.03 0.02 0.37 -0.75 4.32 3.92 3ipaA1 LYS 160 HB2 -0.04 0.01 0.14 -0.04 1.87 1.94 3ipaA1 LYS 160 HB3 -0.03 0.08 0.19 -0.04 1.79 1.99 3ipaA1 LYS 160 HG2 -0.02 0.02 -0.20 -0.04 1.46 1.22 3ipaA1 LYS 160 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 3ipaA1 LYS 160 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.60 3ipaA1 LYS 160 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 3ipaA1 LYS 160 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 3ipaA1 LYS 160 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 3ipaA1 ALA 161 H -0.04 0.46 -0.16 -0.55 8.40 8.11 3ipaA1 ALA 161 HA -0.01 0.04 0.45 -0.75 4.34 4.06 3ipaA1 ALA 161 HB3 -0.02 0.00 0.11 -0.04 1.41 1.47 3ipaA1 ALA 162 H -0.04 0.70 0.00 -0.55 8.40 8.51 3ipaA1 ALA 162 HA 0.01 0.13 0.42 -0.75 4.34 4.15 3ipaA1 ALA 162 HB3 -0.01 -0.03 0.12 -0.04 1.41 1.44 3ipaA1 ASN 163 H -0.02 0.70 -0.02 -0.55 8.53 8.65 3ipaA1 ASN 163 HA -0.00 0.21 0.39 -0.75 4.76 4.61 3ipaA1 ASN 163 HB2 -0.02 0.08 0.17 -0.04 2.88 3.07 3ipaA1 ASN 163 HB3 -0.01 -0.08 -0.01 -0.04 2.79 2.65 3ipaA1 ASN 163 HD21 -0.00 -0.23 0.13 -0.04 7.03 6.89 3ipaA1 ASN 163 HD22 0.00 0.45 0.20 -0.04 7.74 8.35 3ipaA1 ALA 164 H -0.01 0.45 -0.21 -0.55 8.40 8.08 3ipaA1 ALA 164 HA -0.01 0.00 0.41 -0.75 4.34 3.99 3ipaA1 ALA 164 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.48 3ipaA1 ALA 165 H 0.00 0.33 -0.47 -0.55 8.40 7.71 3ipaA1 ALA 165 HA -0.00 0.10 0.71 -0.75 4.34 4.40 3ipaA1 ALA 165 HB3 0.00 -0.02 0.11 -0.04 1.41 1.46 3ipaA1 GLY 166 H 0.00 0.37 -0.37 -0.55 8.43 7.89 3ipaA1 GLY 166 HA2 0.00 -0.02 0.24 -0.51 4.01 3.72 3ipaA1 GLY 166 HA3 0.00 0.11 0.58 -0.51 4.01 4.19 3ipaA1 VAL 167 H 0.02 0.55 -0.03 -0.55 8.24 8.23 3ipaA1 VAL 167 HA 0.03 0.27 0.99 -0.75 4.13 4.67 3ipaA1 VAL 167 HB 0.04 -0.11 -0.04 -0.04 2.12 1.98 3ipaA1 VAL 167 HG13 0.06 -0.02 -0.29 -0.04 0.97 0.68 3ipaA1 VAL 167 HG23 0.06 0.06 -0.26 -0.04 0.95 0.77 3ipaA1 THR 168 H 0.03 0.31 0.07 -0.55 8.28 8.14 3ipaA1 THR 168 HA 0.02 0.07 0.91 -0.75 4.39 4.62 3ipaA1 THR 168 HB 0.02 0.03 0.13 -0.04 4.32 4.45 3ipaA1 THR 168 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 3ipaA1 GLU 169 H 0.03 0.07 0.07 -0.55 8.60 8.23 3ipaA1 GLU 169 HA 0.05 0.04 0.47 -0.75 4.29 4.10 3ipaA1 GLU 169 HB2 0.09 0.08 0.12 -0.04 2.09 2.34 3ipaA1 GLU 169 HB3 0.07 -0.04 0.06 -0.04 1.99 2.04 3ipaA1 GLU 169 HG2 0.08 -0.00 -0.36 -0.04 2.34 2.02 3ipaA1 GLU 169 HG3 0.17 0.04 -0.07 -0.04 2.34 2.43 3ipaA1 VAL 170 H 0.05 0.49 0.38 -0.55 8.24 8.61 3ipaA1 VAL 170 HA 0.04 0.19 0.83 -0.75 4.13 4.44 3ipaA1 VAL 170 HB 0.03 -0.00 0.13 -0.04 2.12 2.24 3ipaA1 VAL 170 HG13 0.03 0.02 0.05 -0.04 0.97 1.03 3ipaA1 VAL 170 HG23 0.03 0.02 -0.19 -0.04 0.95 0.77 3ipaA1 MET 171 H 0.07 0.26 0.20 -0.55 8.47 8.45 3ipaA1 MET 171 HA 0.08 0.18 0.69 -0.75 4.52 4.72 3ipaA1 MET 171 HB2 0.05 -0.09 0.03 -0.04 2.15 2.10 3ipaA1 MET 171 HB3 0.05 -0.05 -0.08 -0.04 2.03 1.90 3ipaA1 MET 171 HG2 0.04 0.05 0.00 -0.04 2.63 2.68 3ipaA1 MET 171 HG3 0.04 0.08 -0.46 -0.04 2.56 2.17 3ipaA1 MET 171 HE3 0.02 -0.02 -0.13 -0.04 2.10 1.93 3ipaA1 TYR 172 H 0.16 0.28 0.06 -0.55 8.29 8.24 3ipaA1 TYR 172 HA 0.07 0.35 0.80 -0.75 4.56 5.03 3ipaA1 TYR 172 HB2 0.04 0.05 -0.05 -0.04 3.06 3.07 3ipaA1 TYR 172 HB3 0.04 0.00 0.10 -0.04 2.98 3.08 3ipaA1 TYR 172 HD2 0.07 0.01 -0.07 -0.04 7.15 7.11 3ipaA1 TYR 172 HE2 0.06 -0.04 -0.13 -0.04 6.85 6.69 3ipaA1 GLU 173 H -0.25 0.62 0.35 -0.55 8.60 8.78 3ipaA1 GLU 173 HA -0.05 0.18 0.98 -0.75 4.29 4.65 3ipaA1 GLU 173 HB2 -0.05 -0.05 -0.05 -0.04 2.09 1.89 3ipaA1 GLU 173 HB3 -0.04 0.05 -0.01 -0.04 1.99 1.95 3ipaA1 GLU 173 HG2 0.02 -0.15 -0.54 -0.04 2.34 1.64 3ipaA1 GLU 173 HG3 0.01 0.01 -0.15 -0.04 2.34 2.18 3ipaA1 GLY 174 H -0.15 0.23 0.20 -0.55 8.43 8.16 3ipaA1 GLY 174 HA2 -0.96 0.13 1.02 -0.51 4.01 3.69 3ipaA1 GLY 174 HA3 -0.43 -0.00 0.33 -0.51 4.01 3.39 3ipaA1 VAL 175 H -0.09 0.60 0.37 -0.55 8.24 8.57 3ipaA1 VAL 175 HA 0.04 0.20 0.76 -0.75 4.13 4.38 3ipaA1 VAL 175 HB 0.26 -0.01 0.03 -0.04 2.12 2.36 3ipaA1 VAL 175 HG13 0.20 0.01 -0.22 -0.04 0.97 0.92 3ipaA1 VAL 175 HG23 0.41 0.02 -0.22 -0.04 0.95 1.12 3ipaA1 ASN 176 H 0.05 0.15 0.10 -0.55 8.53 8.29 3ipaA1 ASN 176 HA 0.06 0.16 0.68 -0.75 4.76 4.91 3ipaA1 ASN 176 HB2 0.01 -0.06 0.07 -0.04 2.88 2.85 3ipaA1 ASN 176 HB3 0.03 0.12 0.03 -0.04 2.79 2.93 3ipaA1 ASN 176 HD21 0.00 0.06 -0.01 -0.04 7.03 7.04 3ipaA1 ASN 176 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 3ipaA1 VAL 177 H 0.08 0.24 0.23 -0.55 8.24 8.24 3ipaA1 VAL 177 HA 0.15 -0.04 0.59 -0.75 4.13 4.08 3ipaA1 VAL 177 HB 0.07 0.06 0.22 -0.04 2.12 2.42 3ipaA1 VAL 177 HG13 0.08 -0.01 -0.04 -0.04 0.97 0.96 3ipaA1 VAL 177 HG23 0.11 0.03 0.17 -0.04 0.95 1.23 3ipaA1 GLY 178 H 0.08 0.09 0.18 -0.55 8.43 8.23 3ipaA1 GLY 178 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 3ipaA1 GLY 178 HA3 0.02 0.19 0.71 -0.51 4.01 4.42 3ipaA1 ASP 179 H 0.01 0.43 -0.33 -0.55 8.40 7.97 3ipaA1 ASP 179 HA -0.12 0.09 0.64 -0.75 4.63 4.48 3ipaA1 ASP 179 HB2 -0.09 0.14 0.13 -0.04 2.71 2.85 3ipaA1 ASP 179 HB3 -0.31 -0.03 0.02 -0.04 2.70 2.33 3ipaA1 LYS 180 H -0.25 0.03 0.19 -0.55 8.42 7.83 3ipaA1 LYS 180 HA -0.18 0.20 0.92 -0.75 4.32 4.51 3ipaA1 LYS 180 HB2 -0.09 0.02 0.01 -0.04 1.87 1.77 3ipaA1 LYS 180 HB3 -0.05 0.02 0.07 -0.04 1.79 1.79 3ipaA1 LYS 180 HG2 -0.02 0.02 -0.41 -0.04 1.46 1.01 3ipaA1 LYS 180 HG3 -0.06 0.21 -0.28 -0.04 1.46 1.29 3ipaA1 LYS 180 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.61 3ipaA1 LYS 180 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 3ipaA1 LYS 180 HE2 -0.01 0.09 -0.02 -0.04 2.99 3.01 3ipaA1 LYS 180 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3ipaA1 ASP 181 H -0.36 0.03 0.12 -0.55 8.40 7.64 3ipaA1 ASP 181 HA -0.15 0.23 0.95 -0.75 4.63 4.90 3ipaA1 ASP 181 HB2 -0.12 0.08 0.08 -0.04 2.71 2.71 3ipaA1 ASP 181 HB3 -0.17 0.00 0.22 -0.04 2.70 2.72 3ipaA1 PHE 182 H 0.02 0.34 0.02 -0.55 8.34 8.17 3ipaA1 PHE 182 HA -0.06 0.18 0.77 -0.75 4.62 4.75 3ipaA1 PHE 182 HB2 -0.11 0.12 -0.06 -0.04 3.15 3.06 3ipaA1 PHE 182 HB3 -0.10 -0.02 0.06 -0.04 3.06 2.96 3ipaA1 PHE 182 HD2 -0.11 0.05 -0.20 -0.04 7.28 6.98 3ipaA1 PHE 182 HE2 -0.11 -0.01 -0.12 -0.04 7.38 7.11 3ipaA1 PHE 182 HZ -0.12 -0.01 -0.11 -0.04 7.32 7.04 3ipaA1 SER 183 H -0.02 0.12 -0.23 -0.55 8.46 7.78 3ipaA1 SER 183 HA 0.01 0.00 0.29 -0.75 4.49 4.04 3ipaA1 SER 183 HB2 -0.02 0.00 0.06 -0.04 3.95 3.94 3ipaA1 SER 183 HB3 -0.01 0.00 -0.01 -0.04 3.93 3.87 3ipaA1 ALA 184 H -0.01 0.13 -0.16 -0.55 8.40 7.81 3ipaA1 ALA 184 HA -0.00 0.16 0.38 -0.75 4.34 4.12 3ipaA1 ALA 184 HB3 -0.01 0.03 0.03 -0.04 1.41 1.43 3ipaA1 LEU 185 H 0.04 0.04 -0.27 -0.55 8.37 7.63 3ipaA1 LEU 185 HA 0.02 0.10 0.39 -0.75 4.35 4.11 3ipaA1 LEU 185 HB2 0.08 -0.02 0.02 -0.04 1.64 1.69 3ipaA1 LEU 185 HB3 0.12 0.05 0.03 -0.04 1.64 1.80 3ipaA1 LEU 185 HG 0.01 0.05 -0.32 -0.04 1.64 1.34 3ipaA1 LEU 185 HD13 0.02 0.00 -0.06 -0.04 0.93 0.85 3ipaA1 LEU 185 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 3ipaA1 ILE 186 H 0.03 0.54 -0.18 -0.55 8.25 8.09 3ipaA1 ILE 186 HA -0.02 0.04 0.37 -0.75 4.18 3.81 3ipaA1 ILE 186 HB 0.00 0.00 0.06 -0.04 1.89 1.91 3ipaA1 ILE 186 HG12 -0.07 0.02 -0.07 -0.04 1.49 1.34 3ipaA1 ILE 186 HG13 -0.00 -0.04 -0.03 -0.04 1.21 1.09 3ipaA1 ILE 186 HG23 -0.03 0.03 -0.18 -0.04 0.93 0.71 3ipaA1 ILE 186 HD13 -0.04 -0.02 -0.27 -0.04 0.88 0.51 3ipaA1 SER 187 H 0.00 0.55 -0.12 -0.55 8.46 8.35 3ipaA1 SER 187 HA -0.01 0.09 0.46 -0.75 4.49 4.28 3ipaA1 SER 187 HB2 -0.00 0.03 0.16 -0.04 3.95 4.10 3ipaA1 SER 187 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 3ipaA1 LYS 188 H 0.00 0.49 -0.21 -0.55 8.42 8.15 3ipaA1 LYS 188 HA 0.01 0.03 0.43 -0.75 4.32 4.03 3ipaA1 LYS 188 HB2 0.01 0.01 0.10 -0.04 1.87 1.94 3ipaA1 LYS 188 HB3 0.01 0.07 0.13 -0.04 1.79 1.96 3ipaA1 LYS 188 HG2 0.01 0.02 -0.17 -0.04 1.46 1.29 3ipaA1 LYS 188 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 3ipaA1 LYS 188 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 3ipaA1 LYS 188 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 3ipaA1 LYS 188 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3ipaA1 LYS 188 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 3ipaA1 MET 189 H 0.00 0.52 -0.18 -0.55 8.47 8.26 3ipaA1 MET 189 HA 0.00 0.01 0.39 -0.75 4.52 4.17 3ipaA1 MET 189 HB2 -0.02 0.11 0.07 -0.04 2.15 2.27 3ipaA1 MET 189 HB3 -0.01 -0.01 -0.08 -0.04 2.03 1.88 3ipaA1 MET 189 HG2 0.01 -0.05 -0.08 -0.04 2.63 2.46 3ipaA1 MET 189 HG3 -0.00 0.17 -0.03 -0.04 2.56 2.66 3ipaA1 MET 189 HE3 -0.06 -0.00 -0.21 -0.04 2.10 1.78 3ipaA1 LYS 190 H -0.01 0.51 -0.22 -0.55 8.42 8.14 3ipaA1 LYS 190 HA -0.01 0.07 0.43 -0.75 4.32 4.06 3ipaA1 LYS 190 HB2 -0.01 0.07 0.20 -0.04 1.87 2.10 3ipaA1 LYS 190 HB3 -0.01 -0.00 -0.02 -0.04 1.79 1.72 3ipaA1 LYS 190 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.34 3ipaA1 LYS 190 HG3 -0.02 0.14 -0.04 -0.04 1.46 1.50 3ipaA1 LYS 190 HD2 -0.02 -0.01 -0.40 -0.04 1.69 1.23 3ipaA1 LYS 190 HD3 -0.01 -0.09 -0.09 -0.04 1.68 1.45 3ipaA1 LYS 190 HE2 -0.01 -0.07 -0.04 -0.04 2.99 2.83 3ipaA1 LYS 190 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.93 3ipaA1 GLU 191 H -0.00 0.62 -0.05 -0.55 8.60 8.62 3ipaA1 GLU 191 HA 0.00 0.02 0.43 -0.75 4.29 3.99 3ipaA1 GLU 191 HB2 0.00 0.11 0.19 -0.04 2.09 2.35 3ipaA1 GLU 191 HB3 0.01 -0.00 -0.05 -0.04 1.99 1.91 3ipaA1 GLU 191 HG2 0.00 -0.00 0.09 -0.04 2.34 2.39 3ipaA1 GLU 191 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 3ipaA1 ALA 192 H 0.00 0.26 -0.56 -0.55 8.40 7.56 3ipaA1 ALA 192 HA 0.01 0.08 0.50 -0.75 4.34 4.17 3ipaA1 ALA 192 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 3ipaA1 GLY 193 H 0.00 0.44 -0.43 -0.55 8.43 7.89 3ipaA1 GLY 193 HA2 0.00 0.06 0.30 -0.51 4.01 3.87 3ipaA1 GLY 193 HA3 0.01 0.01 0.44 -0.51 4.01 3.96 3ipaA1 VAL 194 H 0.00 0.43 -0.13 -0.55 8.24 7.99 3ipaA1 VAL 194 HA 0.00 0.07 0.35 -0.75 4.13 3.80 3ipaA1 VAL 194 HB -0.01 -0.01 -0.06 -0.04 2.12 2.00 3ipaA1 VAL 194 HG13 -0.01 -0.02 -0.27 -0.04 0.97 0.63 3ipaA1 VAL 194 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.74 3ipaA1 SER 195 H -0.01 0.43 0.41 -0.55 8.46 8.74 3ipaA1 SER 195 HA -0.03 0.38 1.01 -0.75 4.49 5.09 3ipaA1 SER 195 HB2 -0.03 -0.03 0.21 -0.04 3.95 4.06 3ipaA1 SER 195 HB3 -0.01 0.11 0.06 -0.04 3.93 4.05 3ipaA1 ILE 196 H -0.04 0.31 0.26 -0.55 8.25 8.22 3ipaA1 ILE 196 HA -0.14 0.26 0.93 -0.75 4.18 4.48 3ipaA1 ILE 196 HB -0.06 -0.06 0.01 -0.04 1.89 1.75 3ipaA1 ILE 196 HG12 -0.21 -0.08 -0.50 -0.04 1.49 0.66 3ipaA1 ILE 196 HG13 -0.34 0.03 -0.11 -0.04 1.21 0.75 3ipaA1 ILE 196 HG23 -0.07 -0.01 -0.22 -0.04 0.93 0.59 3ipaA1 ILE 196 HD13 -0.88 0.02 0.03 -0.04 0.88 0.01 3ipaA1 ILE 197 H -0.05 0.76 0.17 -0.55 8.25 8.58 3ipaA1 ILE 197 HA 0.03 0.21 1.04 -0.75 4.18 4.70 3ipaA1 ILE 197 HB -0.06 -0.06 0.06 -0.04 1.89 1.79 3ipaA1 ILE 197 HG12 -0.04 0.01 -0.21 -0.04 1.49 1.21 3ipaA1 ILE 197 HG13 -0.06 0.00 -0.42 -0.04 1.21 0.69 3ipaA1 ILE 197 HG23 -0.02 -0.03 -0.26 -0.04 0.93 0.58 3ipaA1 ILE 197 HD13 -0.12 0.00 -0.23 -0.04 0.88 0.49 3ipaA1 TYR 198 H 0.17 0.63 0.27 -0.55 8.29 8.81 3ipaA1 TYR 198 HA 0.07 0.30 1.15 -0.75 4.56 5.32 3ipaA1 TYR 198 HB2 0.05 0.04 0.02 -0.04 3.06 3.14 3ipaA1 TYR 198 HB3 0.05 -0.07 0.15 -0.04 2.98 3.07 3ipaA1 TYR 198 HD2 0.02 -0.02 -0.18 -0.04 7.15 6.93 3ipaA1 TYR 198 HE2 -0.05 -0.07 -0.25 -0.04 6.85 6.44 3ipaA1 TRP 199 H -0.47 0.83 0.40 -0.55 7.97 8.17 3ipaA1 TRP 199 HA -0.19 0.31 0.93 -0.75 4.62 4.91 3ipaA1 TRP 199 HB2 -0.22 0.06 -0.15 -0.04 3.23 2.88 3ipaA1 TRP 199 HB3 -0.27 0.04 0.05 -0.04 3.23 3.01 3ipaA1 TRP 199 HD1 -0.13 0.00 -0.21 -0.04 7.22 6.84 3ipaA1 TRP 199 HE1 -0.05 0.17 -0.39 -0.04 10.20 9.89 3ipaA1 TRP 199 HE3 -0.17 0.15 -0.24 -0.04 7.59 7.28 3ipaA1 TRP 199 HZ2 -0.04 -0.22 -0.10 -0.04 7.44 7.04 3ipaA1 TRP 199 HZ3 -0.14 0.08 -0.40 -0.04 7.13 6.63 3ipaA1 TRP 199 HH2 -0.03 0.02 -0.28 -0.04 7.19 6.85 3ipaA1 GLY 200 H -0.55 0.87 0.41 -0.55 8.43 8.62 3ipaA1 GLY 200 HA2 -0.56 0.08 0.93 -0.51 4.01 3.94 3ipaA1 GLY 200 HA3 -0.45 0.12 0.52 -0.51 4.01 3.69 3ipaA1 GLY 201 H -0.70 0.40 0.14 -0.55 8.43 7.72 3ipaA1 GLY 201 HA2 -0.25 -0.10 0.41 -0.51 4.01 3.56 3ipaA1 GLY 201 HA3 -0.85 0.09 0.37 -0.51 4.01 3.11 3ipaA1 LEU 202 H 0.40 0.09 0.12 -0.55 8.37 8.43 3ipaA1 LEU 202 HA 0.29 0.26 0.64 -0.75 4.35 4.80 3ipaA1 LEU 202 HB2 0.23 -0.05 0.10 -0.04 1.64 1.88 3ipaA1 LEU 202 HB3 0.32 0.02 0.21 -0.04 1.64 2.14 3ipaA1 LEU 202 HG 0.18 -0.13 -0.03 -0.04 1.64 1.62 3ipaA1 LEU 202 HD13 0.16 0.01 0.04 -0.04 0.93 1.09 3ipaA1 LEU 202 HD23 -0.08 0.03 -0.05 -0.04 0.89 0.76 3ipaA1 HIS 203 H 0.50 0.24 0.19 -0.55 8.41 8.79 3ipaA1 HIS 203 HA 0.10 0.14 0.21 -0.75 4.63 4.32 3ipaA1 HIS 203 HB2 0.06 0.05 0.08 -0.04 3.26 3.42 3ipaA1 HIS 203 HB3 0.29 0.11 0.20 -0.04 3.20 3.75 3ipaA1 HIS 203 HD2 0.47 -0.03 0.11 -0.04 6.97 7.48 3ipaA1 HIS 203 HE1 0.02 0.08 -0.03 -0.04 7.75 7.78 3ipaA1 THR 204 H -0.46 0.02 -0.10 -0.55 8.28 7.19 3ipaA1 THR 204 HA -0.33 0.17 0.36 -0.75 4.39 3.83 3ipaA1 THR 204 HB -0.10 -0.14 0.11 -0.04 4.32 4.14 3ipaA1 THR 204 HG23 -0.06 0.05 -0.09 -0.04 1.22 1.08 3ipaA1 GLU 205 H 0.00 -0.01 -0.13 -0.55 8.60 7.91 3ipaA1 GLU 205 HA -0.12 0.18 0.42 -0.75 4.29 4.02 3ipaA1 GLU 205 HB2 0.23 -0.10 0.00 -0.04 2.09 2.18 3ipaA1 GLU 205 HB3 -0.56 0.09 -0.11 -0.04 1.99 1.37 3ipaA1 GLU 205 HG2 0.33 0.06 -0.06 -0.04 2.34 2.63 3ipaA1 GLU 205 HG3 0.24 0.24 0.01 -0.04 2.34 2.79 3ipaA1 ALA 206 H -0.28 0.27 -0.29 -0.55 8.40 7.55 3ipaA1 ALA 206 HA -1.09 0.05 0.32 -0.75 4.34 2.86 3ipaA1 ALA 206 HB3 -0.24 0.01 -0.04 -0.04 1.41 1.11 3ipaA1 GLY 207 H -0.22 0.66 -0.13 -0.55 8.43 8.19 3ipaA1 GLY 207 HA2 -0.24 0.05 0.38 -0.51 4.01 3.69 3ipaA1 GLY 207 HA3 -0.16 0.05 0.32 -0.51 4.01 3.72 3ipaA1 LEU 208 H -0.21 0.37 -0.20 -0.55 8.37 7.78 3ipaA1 LEU 208 HA -0.08 0.09 0.46 -0.75 4.35 4.07 3ipaA1 LEU 208 HB2 -0.04 0.03 0.15 -0.04 1.64 1.75 3ipaA1 LEU 208 HB3 0.15 0.00 0.02 -0.04 1.64 1.77 3ipaA1 LEU 208 HG -0.05 0.10 0.08 -0.04 1.64 1.73 3ipaA1 LEU 208 HD13 0.09 -0.05 -0.02 -0.04 0.93 0.90 3ipaA1 LEU 208 HD23 -0.01 0.02 0.04 -0.04 0.89 0.90 3ipaA1 ILE 209 H -0.54 0.56 -0.16 -0.55 8.25 7.56 3ipaA1 ILE 209 HA -0.38 -0.04 0.37 -0.75 4.18 3.38 3ipaA1 ILE 209 HB -0.71 0.10 0.09 -0.04 1.89 1.32 3ipaA1 ILE 209 HG12 -1.13 -0.06 -0.09 -0.04 1.49 0.18 3ipaA1 ILE 209 HG13 -1.60 0.04 -0.04 -0.04 1.21 -0.42 3ipaA1 ILE 209 HG23 -0.37 0.00 -0.23 -0.04 0.93 0.29 3ipaA1 ILE 209 HD13 -1.32 -0.03 -0.22 -0.04 0.88 -0.73 3ipaA1 ILE 210 H -0.33 0.59 -0.11 -0.55 8.25 7.85 3ipaA1 ILE 210 HA -0.20 0.06 0.34 -0.75 4.18 3.62 3ipaA1 ILE 210 HB -0.24 0.02 0.11 -0.04 1.89 1.74 3ipaA1 ILE 210 HG12 -0.22 0.02 0.01 -0.04 1.49 1.26 3ipaA1 ILE 210 HG13 -0.30 0.04 0.04 -0.04 1.21 0.94 3ipaA1 ILE 210 HG23 -0.20 0.01 -0.31 -0.04 0.93 0.39 3ipaA1 ILE 210 HD13 -0.32 -0.03 -0.10 -0.04 0.88 0.39 3ipaA1 ARG 211 H -0.16 0.49 -0.18 -0.55 8.46 8.05 3ipaA1 ARG 211 HA -0.10 0.08 0.43 -0.75 4.34 3.99 3ipaA1 ARG 211 HB2 -0.10 0.09 0.19 -0.04 1.90 2.04 3ipaA1 ARG 211 HB3 -0.08 -0.03 0.17 -0.04 1.80 1.82 3ipaA1 ARG 211 HG2 -0.05 -0.09 -0.12 -0.04 1.67 1.36 3ipaA1 ARG 211 HG3 -0.06 0.01 0.09 -0.04 1.67 1.67 3ipaA1 ARG 211 HD2 -0.06 0.40 0.11 -0.04 3.22 3.63 3ipaA1 ARG 211 HD3 -0.04 -0.11 0.02 -0.04 3.22 3.05 3ipaA1 GLN 212 H -0.09 0.60 -0.07 -0.55 8.47 8.36 3ipaA1 GLN 212 HA -0.04 0.03 0.45 -0.75 4.36 4.04 3ipaA1 GLN 212 HB2 -0.03 0.08 0.09 -0.04 2.15 2.26 3ipaA1 GLN 212 HB3 -0.00 -0.12 -0.02 -0.04 2.02 1.83 3ipaA1 GLN 212 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.38 3ipaA1 GLN 212 HG3 -0.01 0.14 0.12 -0.04 2.39 2.59 3ipaA1 GLN 212 HE21 0.12 0.48 0.19 -0.04 6.97 7.72 3ipaA1 GLN 212 HE22 0.05 0.02 0.09 -0.04 7.69 7.80 3ipaA1 ALA 213 H -0.11 0.64 -0.21 -0.55 8.40 8.18 3ipaA1 ALA 213 HA -0.06 -0.06 0.41 -0.75 4.34 3.87 3ipaA1 ALA 213 HB3 -0.10 0.04 0.08 -0.04 1.41 1.39 3ipaA1 ALA 214 H -0.08 0.48 -0.14 -0.55 8.40 8.11 3ipaA1 ALA 214 HA -0.05 0.08 0.43 -0.75 4.34 4.04 3ipaA1 ALA 214 HB3 -0.06 0.03 0.14 -0.04 1.41 1.48 3ipaA1 ASP 215 H -0.05 0.43 -0.13 -0.55 8.40 8.11 3ipaA1 ASP 215 HA -0.03 0.03 0.39 -0.75 4.63 4.27 3ipaA1 ASP 215 HB2 -0.03 0.02 0.13 -0.04 2.71 2.78 3ipaA1 ASP 215 HB3 -0.03 0.02 0.14 -0.04 2.70 2.80 3ipaA1 GLN 216 H -0.03 0.47 -0.26 -0.55 8.47 8.10 3ipaA1 GLN 216 HA -0.02 0.08 0.57 -0.75 4.36 4.24 3ipaA1 GLN 216 HB2 -0.03 0.08 0.07 -0.04 2.15 2.24 3ipaA1 GLN 216 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.98 3ipaA1 GLN 216 HG2 -0.01 -0.01 -0.00 -0.04 2.40 2.33 3ipaA1 GLN 216 HG3 -0.02 0.04 -0.00 -0.04 2.39 2.37 3ipaA1 GLN 216 HE21 -0.00 0.08 0.10 -0.04 6.97 7.10 3ipaA1 GLN 216 HE22 -0.01 0.08 -0.01 -0.04 7.69 7.71 3ipaA1 GLY 217 H -0.03 0.36 -0.46 -0.55 8.43 7.76 3ipaA1 GLY 217 HA2 -0.02 0.04 0.23 -0.51 4.01 3.76 3ipaA1 GLY 217 HA3 -0.02 0.03 0.41 -0.51 4.01 3.93 3ipaA1 LEU 218 H -0.03 0.47 -0.08 -0.55 8.37 8.19 3ipaA1 LEU 218 HA -0.02 0.14 0.76 -0.75 4.35 4.48 3ipaA1 LEU 218 HB2 -0.03 -0.00 -0.04 -0.04 1.64 1.53 3ipaA1 LEU 218 HB3 -0.04 -0.07 0.12 -0.04 1.64 1.60 3ipaA1 LEU 218 HG -0.05 -0.04 -0.44 -0.04 1.64 1.07 3ipaA1 LEU 218 HD13 -0.02 0.04 -0.20 -0.04 0.93 0.70 3ipaA1 LEU 218 HD23 -0.05 -0.02 -0.13 -0.04 0.89 0.65 3ipaA1 LYS 219 H -0.02 0.24 0.01 -0.55 8.42 8.09 3ipaA1 LYS 219 HA -0.03 0.09 0.61 -0.75 4.32 4.24 3ipaA1 LYS 219 HB2 -0.01 -0.01 0.05 -0.04 1.87 1.85 3ipaA1 LYS 219 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 3ipaA1 LYS 219 HG2 -0.01 0.02 0.10 -0.04 1.46 1.54 3ipaA1 LYS 219 HG3 -0.01 0.06 0.21 -0.04 1.46 1.68 3ipaA1 LYS 219 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 3ipaA1 LYS 219 HD3 -0.00 -0.00 0.06 -0.04 1.68 1.70 3ipaA1 LYS 219 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 3ipaA1 LYS 219 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 3ipaA1 ALA 220 H -0.05 0.39 0.06 -0.55 8.40 8.25 3ipaA1 ALA 220 HA -0.06 0.32 0.75 -0.75 4.34 4.60 3ipaA1 ALA 220 HB3 -0.06 0.00 -0.45 -0.04 1.41 0.86 3ipaA1 LYS 221 H -0.10 0.61 0.22 -0.55 8.42 8.59 3ipaA1 LYS 221 HA -0.06 0.15 0.74 -0.75 4.32 4.39 3ipaA1 LYS 221 HB2 -0.07 0.04 0.06 -0.04 1.87 1.87 3ipaA1 LYS 221 HB3 -0.19 -0.04 0.16 -0.04 1.79 1.69 3ipaA1 LYS 221 HG2 -0.02 -0.02 -0.19 -0.04 1.46 1.20 3ipaA1 LYS 221 HG3 0.01 0.10 -0.05 -0.04 1.46 1.47 3ipaA1 LYS 221 HD2 -0.07 -0.10 -0.07 -0.04 1.69 1.41 3ipaA1 LYS 221 HD3 0.15 0.08 -0.00 -0.04 1.68 1.86 3ipaA1 LYS 221 HE2 -0.02 0.00 0.00 -0.04 2.99 2.93 3ipaA1 LYS 221 HE3 0.30 -0.03 -0.02 -0.04 2.99 3.20 3ipaA1 LEU 222 H -0.09 0.20 0.15 -0.55 8.37 8.09 3ipaA1 LEU 222 HA -0.07 0.21 0.93 -0.75 4.35 4.67 3ipaA1 LEU 222 HB2 -0.16 0.03 0.01 -0.04 1.64 1.49 3ipaA1 LEU 222 HB3 -0.15 -0.03 0.11 -0.04 1.64 1.53 3ipaA1 LEU 222 HG -0.07 0.17 0.01 -0.04 1.64 1.71 3ipaA1 LEU 222 HD13 -0.32 -0.02 -0.10 -0.04 0.93 0.45 3ipaA1 LEU 222 HD23 -0.09 -0.04 -0.28 -0.04 0.89 0.44 3ipaA1 VAL 223 H -0.01 0.86 0.46 -0.55 8.24 9.00 3ipaA1 VAL 223 HA 0.05 0.30 1.03 -0.75 4.13 4.75 3ipaA1 VAL 223 HB 0.22 -0.06 0.10 -0.04 2.12 2.34 3ipaA1 VAL 223 HG13 0.23 -0.01 -0.12 -0.04 0.97 1.03 3ipaA1 VAL 223 HG23 0.10 0.03 -0.19 -0.04 0.95 0.84 3ipaA1 SER 224 H 0.03 0.63 0.39 -0.55 8.46 8.96 3ipaA1 SER 224 HA -0.48 0.19 0.92 -0.75 4.49 4.36 3ipaA1 SER 224 HB2 0.09 0.02 -0.18 -0.04 3.95 3.84 3ipaA1 SER 224 HB3 0.08 0.04 0.06 -0.04 3.93 4.07 3ipaA1 GLY 225 H 0.01 0.10 0.22 -0.55 8.43 8.21 3ipaA1 GLY 225 HA2 0.09 0.17 1.04 -0.51 4.01 4.79 3ipaA1 GLY 225 HA3 0.05 -0.07 0.43 -0.51 4.01 3.91 3ipaA1 ASP 226 H 0.14 0.11 0.18 -0.55 8.40 8.28 3ipaA1 ASP 226 HA 0.21 0.26 0.40 -0.75 4.63 4.74 3ipaA1 ASP 226 HB2 0.47 0.04 0.16 -0.04 2.71 3.35 3ipaA1 ASP 226 HB3 0.33 0.03 0.13 -0.04 2.70 3.16 3ipaA1 GLY 227 H 0.17 0.04 -0.48 -0.55 8.43 7.62 3ipaA1 GLY 227 HA2 -0.04 0.07 0.40 -0.51 4.01 3.93 3ipaA1 GLY 227 HA3 0.12 0.05 0.32 -0.51 4.01 3.99 3ipaA1 ILE 228 H 0.16 0.44 -0.35 -0.55 8.25 7.95 3ipaA1 ILE 228 HA 0.36 0.06 0.92 -0.75 4.18 4.77 3ipaA1 ILE 228 HB 0.07 -0.01 0.07 -0.04 1.89 1.99 3ipaA1 ILE 228 HG12 0.17 0.21 -0.05 -0.04 1.49 1.77 3ipaA1 ILE 228 HG13 0.30 0.00 -0.32 -0.04 1.21 1.15 3ipaA1 ILE 228 HG23 0.23 -0.03 -0.32 -0.04 0.93 0.77 3ipaA1 ILE 228 HD13 0.01 0.02 -0.19 -0.04 0.88 0.68 3ipaA1 VAL 229 H 0.15 0.30 -0.23 -0.55 8.24 7.90 3ipaA1 VAL 229 HA -0.12 0.16 0.44 -0.75 4.13 3.85 3ipaA1 VAL 229 HB -1.21 -0.04 0.13 -0.04 2.12 0.96 3ipaA1 VAL 229 HG13 -1.14 0.02 -0.08 -0.04 0.97 -0.27 3ipaA1 VAL 229 HG23 -0.54 0.07 0.17 -0.04 0.95 0.61 3ipaA1 SER 230 H 0.26 0.66 0.10 -0.55 8.46 8.93 3ipaA1 SER 230 HA -0.12 0.18 0.58 -0.75 4.49 4.37 3ipaA1 SER 230 HB2 -1.16 0.11 -0.09 -0.04 3.95 2.77 3ipaA1 SER 230 HB3 -0.54 -0.03 -0.05 -0.04 3.93 3.27 3ipaA1 ASN 231 H -0.04 0.24 0.13 -0.55 8.53 8.31 3ipaA1 ASN 231 HA 0.21 0.18 0.52 -0.75 4.76 4.92 3ipaA1 ASN 231 HB2 -0.02 0.08 0.14 -0.04 2.88 3.04 3ipaA1 ASN 231 HB3 -0.06 -0.02 0.11 -0.04 2.79 2.78 3ipaA1 ASN 231 HD21 0.05 0.05 0.01 -0.04 7.03 7.09 3ipaA1 ASN 231 HD22 0.07 0.09 0.08 -0.04 7.74 7.95 3ipaA1 GLU 232 H -0.14 0.03 -0.35 -0.55 8.60 7.59 3ipaA1 GLU 232 HA -0.01 0.11 0.34 -0.75 4.29 3.98 3ipaA1 GLU 232 HB2 -0.32 -0.06 -0.01 -0.04 2.09 1.66 3ipaA1 GLU 232 HB3 0.06 0.07 0.04 -0.04 1.99 2.11 3ipaA1 GLU 232 HG2 -0.18 -0.06 0.03 -0.04 2.34 2.10 3ipaA1 GLU 232 HG3 -0.08 0.00 0.02 -0.04 2.34 2.24 3ipaA1 LEU 233 H -0.00 0.44 -0.32 -0.55 8.37 7.95 3ipaA1 LEU 233 HA 0.03 0.03 0.50 -0.75 4.35 4.15 3ipaA1 LEU 233 HB2 -0.04 -0.07 0.18 -0.04 1.64 1.66 3ipaA1 LEU 233 HB3 -0.34 0.13 0.14 -0.04 1.64 1.52 3ipaA1 LEU 233 HG -0.51 0.01 -0.27 -0.04 1.64 0.83 3ipaA1 LEU 233 HD13 -0.19 -0.02 0.00 -0.04 0.93 0.69 3ipaA1 LEU 233 HD23 -1.41 0.03 -0.09 -0.04 0.89 -0.62 3ipaA1 ALA 234 H 0.03 0.27 -0.12 -0.55 8.40 8.03 3ipaA1 ALA 234 HA -0.11 0.11 0.44 -0.75 4.34 4.01 3ipaA1 ALA 234 HB3 0.23 0.04 0.06 -0.04 1.41 1.71 3ipaA1 SER 235 H 0.02 0.23 -0.20 -0.55 8.46 7.96 3ipaA1 SER 235 HA 0.02 0.00 0.40 -0.75 4.49 4.16 3ipaA1 SER 235 HB2 0.01 0.00 0.03 -0.04 3.95 3.96 3ipaA1 SER 235 HB3 0.02 0.00 0.05 -0.04 3.93 3.96 3ipaA1 ILE 236 H -0.01 0.43 -0.19 -0.55 8.25 7.93 3ipaA1 ILE 236 HA -0.02 0.09 0.54 -0.75 4.18 4.04 3ipaA1 ILE 236 HB -0.04 0.04 0.18 -0.04 1.89 2.02 3ipaA1 ILE 236 HG12 -0.00 0.01 0.01 -0.04 1.49 1.47 3ipaA1 ILE 236 HG13 0.04 0.05 0.05 -0.04 1.21 1.31 3ipaA1 ILE 236 HG23 -0.07 0.03 -0.24 -0.04 0.93 0.61 3ipaA1 ILE 236 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.81 3ipaA1 ALA 237 H -0.11 0.50 0.01 -0.55 8.40 8.26 3ipaA1 ALA 237 HA -0.12 0.13 0.39 -0.75 4.34 3.97 3ipaA1 ALA 237 HB3 -0.22 -0.04 0.06 -0.04 1.41 1.17 3ipaA1 GLY 238 H -0.06 0.41 -0.24 -0.55 8.43 8.00 3ipaA1 GLY 238 HA2 -0.02 0.08 0.32 -0.51 4.01 3.88 3ipaA1 GLY 238 HA3 -0.05 0.08 0.58 -0.51 4.01 4.11 3ipaA1 ASP 239 H -0.03 0.19 0.17 -0.55 8.40 8.19 3ipaA1 ASP 239 HA -0.26 0.02 0.33 -0.75 4.63 3.97 3ipaA1 ASP 239 HB2 -0.01 0.04 0.11 -0.04 2.71 2.81 3ipaA1 ASP 239 HB3 0.02 0.05 0.07 -0.04 2.70 2.80 3ipaA1 ALA 240 H -0.13 0.17 -0.46 -0.55 8.40 7.43 3ipaA1 ALA 240 HA -0.13 0.10 0.38 -0.75 4.34 3.94 3ipaA1 ALA 240 HB3 -0.11 0.05 0.02 -0.04 1.41 1.32 3ipaA1 VAL 241 H -0.31 0.47 -0.56 -0.55 8.24 7.29 3ipaA1 VAL 241 HA -0.29 0.02 0.31 -0.75 4.13 3.42 3ipaA1 VAL 241 HB -0.31 0.04 -0.01 -0.04 2.12 1.80 3ipaA1 VAL 241 HG13 -0.37 -0.01 -0.22 -0.04 0.97 0.33 3ipaA1 VAL 241 HG23 -0.66 -0.06 -0.12 -0.04 0.95 0.08 3ipaA1 GLU 242 H -0.49 0.39 -0.32 -0.55 8.60 7.64 3ipaA1 GLU 242 HA -0.00 0.01 0.29 -0.75 4.29 3.83 3ipaA1 GLU 242 HB2 -0.37 -0.07 0.11 -0.04 2.09 1.72 3ipaA1 GLU 242 HB3 -0.09 0.07 0.10 -0.04 1.99 2.03 3ipaA1 GLU 242 HG2 0.11 0.05 -0.17 -0.04 2.34 2.29 3ipaA1 GLU 242 HG3 0.28 -0.00 0.12 -0.04 2.34 2.69 3ipaA1 GLY 243 H 0.18 0.56 0.36 -0.55 8.43 8.99 3ipaA1 GLY 243 HA2 0.13 -0.03 0.39 -0.51 4.01 3.98 3ipaA1 GLY 243 HA3 0.06 0.15 0.69 -0.51 4.01 4.41 3ipaA1 THR 244 H 0.05 0.52 -0.14 -0.55 8.28 8.16 3ipaA1 THR 244 HA 0.01 0.12 0.60 -0.75 4.39 4.36 3ipaA1 THR 244 HB -0.27 -0.11 0.10 -0.04 4.32 4.00 3ipaA1 THR 244 HG23 -0.19 -0.02 -0.13 -0.04 1.22 0.84 3ipaA1 LEU 245 H 0.09 0.58 0.46 -0.55 8.37 8.96 3ipaA1 LEU 245 HA 0.25 0.33 1.14 -0.75 4.35 5.32 3ipaA1 LEU 245 HB2 0.10 -0.10 0.14 -0.04 1.64 1.74 3ipaA1 LEU 245 HB3 0.01 -0.04 0.09 -0.04 1.64 1.66 3ipaA1 LEU 245 HG 0.16 0.16 -0.06 -0.04 1.64 1.86 3ipaA1 LEU 245 HD13 0.29 -0.02 -0.06 -0.04 0.93 1.10 3ipaA1 LEU 245 HD23 0.13 -0.00 -0.06 -0.04 0.89 0.92 3ipaA1 ASN 246 H 0.23 0.57 0.27 -0.55 8.53 9.06 3ipaA1 ASN 246 HA 0.12 0.23 0.46 -0.75 4.76 4.82 3ipaA1 ASN 246 HB2 0.15 0.01 -0.24 -0.04 2.88 2.76 3ipaA1 ASN 246 HB3 0.23 0.03 -0.27 -0.04 2.79 2.74 3ipaA1 ASN 246 HD21 -0.26 -0.11 -0.36 -0.04 7.03 6.26 3ipaA1 ASN 246 HD22 0.08 0.34 -0.58 -0.04 7.74 7.54 3ipaA1 THR 247 H 0.13 0.33 0.34 -0.55 8.28 8.53 3ipaA1 THR 247 HA 0.27 0.42 0.92 -0.75 4.39 5.24 3ipaA1 THR 247 HB 0.15 -0.03 0.01 -0.04 4.32 4.42 3ipaA1 THR 247 HG23 0.09 0.03 -0.13 -0.04 1.22 1.17 3ipaA1 PHE 248 H 0.50 0.71 0.39 -0.55 8.34 9.39 3ipaA1 PHE 248 HA 0.25 -0.10 0.40 -0.75 4.62 4.41 3ipaA1 PHE 248 HB2 -0.24 0.03 -0.19 -0.04 3.15 2.70 3ipaA1 PHE 248 HB3 -0.37 0.11 -0.11 -0.04 3.06 2.65 3ipaA1 PHE 248 HD2 -0.20 0.02 0.01 -0.04 7.28 7.07 3ipaA1 PHE 248 HE2 -0.67 -0.01 0.03 -0.04 7.38 6.70 3ipaA1 PHE 248 HZ -0.70 -0.02 -0.17 -0.04 7.32 6.39 3ipaA1 GLY 249 H -1.10 0.01 0.10 -0.55 8.43 6.89 3ipaA1 GLY 249 HA2 -0.29 0.18 0.44 -0.51 4.01 3.83 3ipaA1 GLY 249 HA3 -0.43 0.07 0.34 -0.51 4.01 3.48 3ipaA1 PRO 250 HA 0.13 0.02 0.44 -0.51 4.44 4.52 3ipaA1 PRO 250 HB2 -0.00 0.01 -0.08 -0.04 2.28 2.17 3ipaA1 PRO 250 HB3 0.02 0.04 0.03 -0.04 2.02 2.07 3ipaA1 PRO 250 HG2 -0.04 0.07 0.07 -0.04 2.03 2.09 3ipaA1 PRO 250 HG3 -0.02 0.05 0.03 -0.04 2.03 2.06 3ipaA1 PRO 250 HD2 -0.07 0.07 0.16 -0.04 3.68 3.80 3ipaA1 PRO 250 HD3 -0.10 0.36 0.05 -0.04 3.65 3.91 3ipaA1 ASP 251 H 0.23 0.15 0.11 -0.55 8.40 8.35 3ipaA1 ASP 251 HA 0.36 0.14 0.73 -0.75 4.63 5.10 3ipaA1 ASP 251 HB2 0.43 0.07 0.10 -0.04 2.71 3.26 3ipaA1 ASP 251 HB3 0.20 0.02 0.21 -0.04 2.70 3.09 3ipaA1 PRO 252 HA -0.00 0.13 0.30 -0.51 4.44 4.36 3ipaA1 PRO 252 HB2 -0.05 0.04 -0.03 -0.04 2.28 2.21 3ipaA1 PRO 252 HB3 -0.14 0.12 0.02 -0.04 2.02 1.98 3ipaA1 PRO 252 HG2 0.08 -0.05 0.03 -0.04 2.03 2.05 3ipaA1 PRO 252 HG3 -0.12 0.03 -0.01 -0.04 2.03 1.89 3ipaA1 PRO 252 HD2 0.28 -0.04 0.26 -0.04 3.68 4.14 3ipaA1 PRO 252 HD3 0.29 0.47 0.28 -0.04 3.65 4.64 3ipaA1 THR 253 H 0.06 0.06 -0.26 -0.55 8.28 7.59 3ipaA1 THR 253 HA -0.00 0.12 0.43 -0.75 4.39 4.18 3ipaA1 THR 253 HB -0.02 0.04 0.05 -0.04 4.32 4.36 3ipaA1 THR 253 HG23 -0.01 -0.03 -0.02 -0.04 1.22 1.11 3ipaA1 LEU 254 H 0.03 0.31 -0.51 -0.55 8.37 7.66 3ipaA1 LEU 254 HA -0.00 0.15 0.61 -0.75 4.35 4.36 3ipaA1 LEU 254 HB2 0.03 0.12 0.04 -0.04 1.64 1.80 3ipaA1 LEU 254 HB3 0.01 -0.00 0.10 -0.04 1.64 1.70 3ipaA1 LEU 254 HG 0.04 -0.12 -0.05 -0.04 1.64 1.46 3ipaA1 LEU 254 HD13 0.04 -0.00 0.04 -0.04 0.93 0.96 3ipaA1 LEU 254 HD23 -0.02 0.02 -0.13 -0.04 0.89 0.72 3ipaA1 ARG 255 H 0.00 0.33 -0.24 -0.55 8.46 8.00 3ipaA1 ARG 255 HA -0.00 0.13 0.58 -0.75 4.34 4.29 3ipaA1 ARG 255 HB2 -0.01 0.09 0.15 -0.04 1.90 2.08 3ipaA1 ARG 255 HB3 -0.01 -0.09 0.03 -0.04 1.80 1.69 3ipaA1 ARG 255 HG2 -0.01 0.00 -0.01 -0.04 1.67 1.61 3ipaA1 ARG 255 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.62 3ipaA1 ARG 255 HD2 -0.05 -0.02 -0.05 -0.04 3.22 3.07 3ipaA1 ARG 255 HD3 -0.04 0.26 0.09 -0.04 3.22 3.49 3ipaA1 PRO 256 HA -0.01 0.10 0.34 -0.51 4.44 4.36 3ipaA1 PRO 256 HB2 -0.01 0.01 0.03 -0.04 2.28 2.28 3ipaA1 PRO 256 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 3ipaA1 PRO 256 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 3ipaA1 PRO 256 HG3 -0.01 0.10 0.14 -0.04 2.03 2.22 3ipaA1 PRO 256 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 3ipaA1 PRO 256 HD3 -0.00 0.24 0.33 -0.04 3.65 4.18 3ipaA1 GLU 257 H -0.01 0.14 -0.21 -0.55 8.60 7.98 3ipaA1 GLU 257 HA -0.00 0.09 0.40 -0.75 4.29 4.02 3ipaA1 GLU 257 HB2 -0.00 0.02 0.04 -0.04 2.09 2.11 3ipaA1 GLU 257 HB3 -0.00 0.02 0.08 -0.04 1.99 2.05 3ipaA1 GLU 257 HG2 -0.01 0.01 -0.08 -0.04 2.34 2.22 3ipaA1 GLU 257 HG3 -0.00 0.05 -0.04 -0.04 2.34 2.31 3ipaA1 ASN 258 H -0.01 0.54 -0.54 -0.55 8.53 7.97 3ipaA1 ASN 258 HA -0.03 0.11 0.78 -0.75 4.76 4.87 3ipaA1 ASN 258 HB2 -0.02 0.29 0.08 -0.04 2.88 3.19 3ipaA1 ASN 258 HB3 -0.02 -0.14 0.14 -0.04 2.79 2.73 3ipaA1 ASN 258 HD21 -0.04 0.48 0.21 -0.04 7.03 7.63 3ipaA1 ASN 258 HD22 -0.03 0.43 0.15 -0.04 7.74 8.25 3ipaA1 LYS 259 H -0.01 0.48 -0.25 -0.55 8.42 8.08 3ipaA1 LYS 259 HA -0.00 0.09 0.25 -0.75 4.32 3.91 3ipaA1 LYS 259 HB2 -0.01 0.13 0.16 -0.04 1.87 2.12 3ipaA1 LYS 259 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.84 3ipaA1 LYS 259 HG2 -0.00 -0.04 -0.18 -0.04 1.46 1.20 3ipaA1 LYS 259 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.44 3ipaA1 LYS 259 HD2 -0.01 0.02 0.02 -0.04 1.69 1.69 3ipaA1 LYS 259 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.63 3ipaA1 LYS 259 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3ipaA1 LYS 259 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3ipaA1 GLU 260 H -0.01 0.19 -0.11 -0.55 8.60 8.12 3ipaA1 GLU 260 HA -0.00 0.08 0.43 -0.75 4.29 4.05 3ipaA1 GLU 260 HB2 -0.01 0.03 0.07 -0.04 2.09 2.15 3ipaA1 GLU 260 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 3ipaA1 GLU 260 HG2 -0.02 0.00 -0.26 -0.04 2.34 2.02 3ipaA1 GLU 260 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 3ipaA1 LEU 261 H -0.02 0.13 -0.27 -0.55 8.37 7.67 3ipaA1 LEU 261 HA -0.06 0.06 0.41 -0.75 4.35 4.00 3ipaA1 LEU 261 HB2 -0.09 0.02 0.09 -0.04 1.64 1.62 3ipaA1 LEU 261 HB3 -0.05 0.11 0.13 -0.04 1.64 1.79 3ipaA1 LEU 261 HG 0.10 -0.02 -0.20 -0.04 1.64 1.49 3ipaA1 LEU 261 HD13 -0.24 -0.00 0.01 -0.04 0.93 0.65 3ipaA1 LEU 261 HD23 -0.63 0.00 -0.01 -0.04 0.89 0.20 3ipaA1 VAL 262 H 0.04 0.70 -0.10 -0.55 8.24 8.33 3ipaA1 VAL 262 HA 0.25 -0.02 0.46 -0.75 4.13 4.07 3ipaA1 VAL 262 HB 0.03 0.17 0.15 -0.04 2.12 2.43 3ipaA1 VAL 262 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.85 3ipaA1 VAL 262 HG23 0.02 0.03 0.07 -0.04 0.95 1.04 3ipaA1 GLU 263 H 0.03 0.49 -0.14 -0.55 8.60 8.43 3ipaA1 GLU 263 HA 0.03 -0.01 0.44 -0.75 4.29 4.00 3ipaA1 GLU 263 HB2 0.01 0.11 0.20 -0.04 2.09 2.36 3ipaA1 GLU 263 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 3ipaA1 GLU 263 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 3ipaA1 GLU 263 HG3 0.01 0.11 0.09 -0.04 2.34 2.50 3ipaA1 LYS 264 H 0.01 0.49 -0.25 -0.55 8.42 8.11 3ipaA1 LYS 264 HA -0.02 0.02 0.47 -0.75 4.32 4.04 3ipaA1 LYS 264 HB2 -0.06 0.02 0.10 -0.04 1.87 1.89 3ipaA1 LYS 264 HB3 -0.14 0.14 0.18 -0.04 1.79 1.93 3ipaA1 LYS 264 HG2 -0.22 -0.02 -0.21 -0.04 1.46 0.98 3ipaA1 LYS 264 HG3 -0.08 -0.02 0.01 -0.04 1.46 1.32 3ipaA1 LYS 264 HD2 -0.10 -0.01 -0.03 -0.04 1.69 1.51 3ipaA1 LYS 264 HD3 -0.07 -0.00 -0.02 -0.04 1.68 1.54 3ipaA1 LYS 264 HE2 -0.17 0.03 0.03 -0.04 2.99 2.85 3ipaA1 LYS 264 HE3 -0.24 -0.02 -0.03 -0.04 2.99 2.66 3ipaA1 PHE 265 H 0.12 0.49 -0.04 -0.55 8.34 8.35 3ipaA1 PHE 265 HA 0.08 0.01 0.47 -0.75 4.62 4.43 3ipaA1 PHE 265 HB2 0.06 0.13 0.24 -0.04 3.15 3.54 3ipaA1 PHE 265 HB3 0.18 0.09 -0.02 -0.04 3.06 3.27 3ipaA1 PHE 265 HD2 0.09 0.04 -0.05 -0.04 7.28 7.32 3ipaA1 PHE 265 HE2 -0.05 0.02 -0.15 -0.04 7.38 7.17 3ipaA1 PHE 265 HZ 0.18 -0.00 -0.03 -0.04 7.32 7.43 3ipaA1 LYS 266 H 0.16 0.48 -0.11 -0.55 8.42 8.40 3ipaA1 LYS 266 HA 0.09 0.02 0.37 -0.75 4.32 4.05 3ipaA1 LYS 266 HB2 0.04 0.13 0.15 -0.04 1.87 2.15 3ipaA1 LYS 266 HB3 0.02 -0.06 0.02 -0.04 1.79 1.73 3ipaA1 LYS 266 HG2 -0.00 -0.09 -0.00 -0.04 1.46 1.32 3ipaA1 LYS 266 HG3 0.06 0.13 0.13 -0.04 1.46 1.74 3ipaA1 LYS 266 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 3ipaA1 LYS 266 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 3ipaA1 LYS 266 HE2 -0.05 -0.09 -0.02 -0.04 2.99 2.79 3ipaA1 LYS 266 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 3ipaA1 ALA 267 H 0.05 0.47 -0.23 -0.55 8.40 8.14 3ipaA1 ALA 267 HA 0.03 0.02 0.53 -0.75 4.34 4.17 3ipaA1 ALA 267 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3ipaA1 ALA 268 H 0.08 0.37 -0.51 -0.55 8.40 7.80 3ipaA1 ALA 268 HA 0.04 0.13 0.81 -0.75 4.34 4.57 3ipaA1 ALA 268 HB3 0.05 -0.01 0.13 -0.04 1.41 1.54 3ipaA1 GLY 269 H 0.09 0.37 -0.37 -0.55 8.43 7.96 3ipaA1 GLY 269 HA2 0.06 0.04 0.26 -0.51 4.01 3.86 3ipaA1 GLY 269 HA3 0.08 0.06 0.47 -0.51 4.01 4.11 3ipaA1 PHE 270 H 0.23 0.57 -0.02 -0.55 8.34 8.56 3ipaA1 PHE 270 HA 0.03 0.12 0.95 -0.75 4.62 4.96 3ipaA1 PHE 270 HB2 0.10 0.08 -0.22 -0.04 3.15 3.06 3ipaA1 PHE 270 HB3 0.21 0.01 -0.08 -0.04 3.06 3.15 3ipaA1 PHE 270 HD2 -0.07 0.04 -0.19 -0.04 7.28 7.01 3ipaA1 PHE 270 HE2 -0.11 -0.08 -0.08 -0.04 7.38 7.07 3ipaA1 PHE 270 HZ -0.06 -0.13 -0.24 -0.04 7.32 6.85 3ipaA1 ASN 271 H -0.68 0.14 0.08 -0.55 8.53 7.52 3ipaA1 ASN 271 HA -0.20 0.25 0.76 -0.75 4.76 4.81 3ipaA1 ASN 271 HB2 -0.22 0.08 0.06 -0.04 2.88 2.76 3ipaA1 ASN 271 HB3 -0.41 -0.09 0.21 -0.04 2.79 2.46 3ipaA1 ASN 271 HD21 -0.17 0.00 -0.04 -0.04 7.03 6.78 3ipaA1 ASN 271 HD22 -0.21 -0.07 0.03 -0.04 7.74 7.46 3ipaA1 PRO 272 HA -0.13 0.08 0.25 -0.51 4.44 4.14 3ipaA1 PRO 272 HB2 -0.42 -0.06 0.16 -0.04 2.28 1.93 3ipaA1 PRO 272 HB3 -1.16 0.07 0.01 -0.04 2.02 0.90 3ipaA1 PRO 272 HG2 -0.08 -0.02 0.05 -0.04 2.03 1.94 3ipaA1 PRO 272 HG3 0.05 0.12 0.14 -0.04 2.03 2.30 3ipaA1 PRO 272 HD2 -0.10 0.05 0.11 -0.04 3.68 3.70 3ipaA1 PRO 272 HD3 -0.01 0.45 0.26 -0.04 3.65 4.31 3ipaA1 GLU 273 H -0.24 0.49 -0.06 -0.55 8.60 8.25 3ipaA1 GLU 273 HA -0.05 0.11 0.36 -0.75 4.29 3.96 3ipaA1 GLU 273 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.10 3ipaA1 GLU 273 HB3 -0.14 0.05 0.01 -0.04 1.99 1.86 3ipaA1 GLU 273 HG2 -0.19 0.14 0.11 -0.04 2.34 2.37 3ipaA1 GLU 273 HG3 -0.07 -0.03 -0.14 -0.04 2.34 2.06 3ipaA1 ALA 274 H 0.08 0.15 0.18 -0.55 8.40 8.25 3ipaA1 ALA 274 HA -0.08 0.09 0.43 -0.75 4.34 4.03 3ipaA1 ALA 274 HB3 -0.20 0.03 0.06 -0.04 1.41 1.26 3ipaA1 TYR 275 H 0.23 0.15 0.24 -0.55 8.29 8.35 3ipaA1 TYR 275 HA 0.37 0.14 0.47 -0.75 4.56 4.79 3ipaA1 TYR 275 HB2 0.25 -0.02 0.10 -0.04 3.06 3.36 3ipaA1 TYR 275 HB3 0.22 -0.01 0.05 -0.04 2.98 3.20 3ipaA1 TYR 275 HD2 0.14 0.05 0.08 -0.04 7.15 7.38 3ipaA1 TYR 275 HE2 -0.10 0.05 0.10 -0.04 6.85 6.86 3ipaA1 THR 276 H 0.20 0.54 -0.39 -0.55 8.28 8.08 3ipaA1 THR 276 HA 0.17 0.22 0.25 -0.75 4.39 4.27 3ipaA1 THR 276 HB -0.04 0.19 -0.12 -0.04 4.32 4.32 3ipaA1 THR 276 HG23 -0.29 0.00 -0.09 -0.04 1.22 0.81 3ipaA1 LEU 277 H 0.14 0.27 -0.19 -0.55 8.37 8.04 3ipaA1 LEU 277 HA 0.15 0.08 0.58 -0.75 4.35 4.41 3ipaA1 LEU 277 HB2 0.03 0.04 -0.02 -0.04 1.64 1.65 3ipaA1 LEU 277 HB3 -0.02 0.01 -0.00 -0.04 1.64 1.59 3ipaA1 LEU 277 HG -0.05 0.05 -0.04 -0.04 1.64 1.56 3ipaA1 LEU 277 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.69 3ipaA1 LEU 277 HD23 -0.06 0.00 -0.08 -0.04 0.89 0.72 3ipaA1 TYR 278 H 0.45 0.13 -0.38 -0.55 8.29 7.94 3ipaA1 TYR 278 HA 0.14 0.12 0.61 -0.75 4.56 4.68 3ipaA1 TYR 278 HB2 0.38 -0.01 0.17 -0.04 3.06 3.56 3ipaA1 TYR 278 HB3 0.26 0.04 0.06 -0.04 2.98 3.29 3ipaA1 TYR 278 HD2 0.13 0.05 -0.07 -0.04 7.15 7.22 3ipaA1 TYR 278 HE2 -0.07 0.08 0.06 -0.04 6.85 6.87 3ipaA1 SER 279 H 0.30 0.55 -0.16 -0.55 8.46 8.61 3ipaA1 SER 279 HA 0.16 0.05 0.57 -0.75 4.49 4.51 3ipaA1 SER 279 HB2 0.18 -0.09 0.10 -0.04 3.95 4.09 3ipaA1 SER 279 HB3 0.18 0.17 0.20 -0.04 3.93 4.43 3ipaA1 TYR 280 H 0.29 0.48 -0.00 -0.55 8.29 8.51 3ipaA1 TYR 280 HA 0.08 0.15 0.36 -0.75 4.56 4.40 3ipaA1 TYR 280 HB2 0.17 0.07 0.18 -0.04 3.06 3.44 3ipaA1 TYR 280 HB3 0.10 0.02 0.16 -0.04 2.98 3.22 3ipaA1 TYR 280 HD2 0.16 0.01 -0.06 -0.04 7.15 7.21 3ipaA1 TYR 280 HE2 0.02 0.02 -0.17 -0.04 6.85 6.68 3ipaA1 ALA 281 H 0.21 0.46 -0.40 -0.55 8.40 8.13 3ipaA1 ALA 281 HA 0.14 -0.04 0.40 -0.75 4.34 4.08 3ipaA1 ALA 281 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 3ipaA1 ALA 282 H 0.11 0.32 -0.35 -0.55 8.40 7.94 3ipaA1 ALA 282 HA 0.08 0.06 0.42 -0.75 4.34 4.14 3ipaA1 ALA 282 HB3 0.08 0.03 0.04 -0.04 1.41 1.52 3ipaA1 MET 283 H -0.04 0.45 -0.20 -0.55 8.47 8.13 3ipaA1 MET 283 HA -0.14 0.03 0.43 -0.75 4.52 4.08 3ipaA1 MET 283 HB2 -0.11 -0.01 0.13 -0.04 2.15 2.11 3ipaA1 MET 283 HB3 -0.23 0.14 0.13 -0.04 2.03 2.04 3ipaA1 MET 283 HG2 -0.19 -0.05 -0.19 -0.04 2.63 2.17 3ipaA1 MET 283 HG3 -0.18 -0.01 -0.20 -0.04 2.56 2.13 3ipaA1 MET 283 HE3 -0.09 -0.00 -0.03 -0.04 2.10 1.94 3ipaA1 GLN 284 H -0.10 0.40 -0.14 -0.55 8.47 8.08 3ipaA1 GLN 284 HA -0.11 0.02 0.43 -0.75 4.36 3.95 3ipaA1 GLN 284 HB2 0.03 0.05 0.22 -0.04 2.15 2.40 3ipaA1 GLN 284 HB3 0.02 0.17 0.08 -0.04 2.02 2.25 3ipaA1 GLN 284 HG2 -0.06 0.02 0.03 -0.04 2.40 2.35 3ipaA1 GLN 284 HG3 -0.21 0.13 0.05 -0.04 2.39 2.31 3ipaA1 GLN 284 HE21 0.20 -0.08 -0.16 -0.04 6.97 6.90 3ipaA1 GLN 284 HE22 0.14 0.08 -0.06 -0.04 7.69 7.81 3ipaA1 ALA 285 H -0.03 0.53 -0.23 -0.55 8.40 8.13 3ipaA1 ALA 285 HA -0.11 0.02 0.38 -0.75 4.34 3.88 3ipaA1 ALA 285 HB3 0.07 0.03 0.02 -0.04 1.41 1.49 3ipaA1 ILE 286 H -0.20 0.47 -0.18 -0.55 8.25 7.80 3ipaA1 ILE 286 HA -0.38 0.03 0.36 -0.75 4.18 3.44 3ipaA1 ILE 286 HB -0.33 0.12 0.13 -0.04 1.89 1.76 3ipaA1 ILE 286 HG12 -0.27 -0.02 -0.06 -0.04 1.49 1.10 3ipaA1 ILE 286 HG13 -0.21 0.14 0.03 -0.04 1.21 1.13 3ipaA1 ILE 286 HG23 -0.93 -0.02 -0.17 -0.04 0.93 -0.23 3ipaA1 ILE 286 HD13 -0.18 -0.03 -0.12 -0.04 0.88 0.51 3ipaA1 ALA 287 H -0.23 0.52 -0.17 -0.55 8.40 7.98 3ipaA1 ALA 287 HA -0.20 -0.01 0.35 -0.75 4.34 3.72 3ipaA1 ALA 287 HB3 -0.13 0.02 0.06 -0.04 1.41 1.32 3ipaA1 GLY 288 H -0.19 0.68 -0.10 -0.55 8.43 8.28 3ipaA1 GLY 288 HA2 -0.00 -0.00 0.44 -0.51 4.01 3.93 3ipaA1 GLY 288 HA3 -0.08 0.06 0.31 -0.51 4.01 3.78 3ipaA1 ALA 289 H -0.62 0.66 -0.16 -0.55 8.40 7.73 3ipaA1 ALA 289 HA -0.31 0.02 0.38 -0.75 4.34 3.68 3ipaA1 ALA 289 HB3 -0.48 0.02 0.03 -0.04 1.41 0.94 3ipaA1 ALA 290 H -0.22 0.60 -0.12 -0.55 8.40 8.12 3ipaA1 ALA 290 HA -0.04 0.11 0.50 -0.75 4.34 4.15 3ipaA1 ALA 290 HB3 -0.12 -0.00 0.04 -0.04 1.41 1.29 3ipaA1 LYS 291 H -0.06 0.48 -0.26 -0.55 8.42 8.02 3ipaA1 LYS 291 HA -0.00 -0.02 0.45 -0.75 4.32 3.99 3ipaA1 LYS 291 HB2 -0.01 0.06 0.16 -0.04 1.87 2.03 3ipaA1 LYS 291 HB3 0.04 0.15 0.17 -0.04 1.79 2.11 3ipaA1 LYS 291 HG2 0.03 0.00 -0.09 -0.04 1.46 1.37 3ipaA1 LYS 291 HG3 0.01 -0.06 0.07 -0.04 1.46 1.44 3ipaA1 LYS 291 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 3ipaA1 LYS 291 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 3ipaA1 LYS 291 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 3ipaA1 LYS 291 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3ipaA1 ALA 292 H 0.08 0.46 -0.13 -0.55 8.40 8.27 3ipaA1 ALA 292 HA 0.08 0.02 0.50 -0.75 4.34 4.18 3ipaA1 ALA 292 HB3 0.22 0.00 0.10 -0.04 1.41 1.70 3ipaA1 ALA 293 H 0.03 0.49 -0.20 -0.55 8.40 8.18 3ipaA1 ALA 293 HA 0.04 0.05 0.52 -0.75 4.34 4.20 3ipaA1 ALA 293 HB3 0.03 -0.01 0.02 -0.04 1.41 1.40 3ipaA1 GLY 294 H 0.02 0.32 -0.41 -0.55 8.43 7.82 3ipaA1 GLY 294 HA2 0.01 0.02 0.30 -0.51 4.01 3.82 3ipaA1 GLY 294 HA3 0.01 0.01 0.49 -0.51 4.01 4.01 3ipaA1 SER 295 H 0.01 0.41 -0.12 -0.55 8.46 8.22 3ipaA1 SER 295 HA 0.02 0.10 0.66 -0.75 4.49 4.51 3ipaA1 SER 295 HB2 0.01 0.18 -0.21 -0.04 3.95 3.89 3ipaA1 SER 295 HB3 0.02 0.02 -0.18 -0.04 3.93 3.76 3ipaA1 VAL 296 H 0.04 0.18 0.09 -0.55 8.24 8.00 3ipaA1 VAL 296 HA 0.09 0.23 0.88 -0.75 4.13 4.58 3ipaA1 VAL 296 HB 0.15 -0.02 0.13 -0.04 2.12 2.35 3ipaA1 VAL 296 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.79 3ipaA1 VAL 296 HG23 0.05 0.02 -0.05 -0.04 0.95 0.93 3ipaA1 GLU 297 H 0.05 0.03 -0.11 -0.55 8.60 8.02 3ipaA1 GLU 297 HA 0.01 0.23 0.62 -0.75 4.29 4.40 3ipaA1 GLU 297 HB2 -0.00 0.08 0.12 -0.04 2.09 2.24 3ipaA1 GLU 297 HB3 0.01 -0.05 0.12 -0.04 1.99 2.02 3ipaA1 GLU 297 HG2 -0.06 -0.31 -0.15 -0.04 2.34 1.79 3ipaA1 GLU 297 HG3 -0.05 0.14 0.08 -0.04 2.34 2.47 3ipaA1 PRO 298 HA 0.06 0.06 0.31 -0.51 4.44 4.36 3ipaA1 PRO 298 HB2 0.16 -0.02 0.01 -0.04 2.28 2.38 3ipaA1 PRO 298 HB3 -0.11 -0.07 0.11 -0.04 2.02 1.91 3ipaA1 PRO 298 HG2 -0.22 0.40 0.36 -0.04 2.03 2.54 3ipaA1 PRO 298 HG3 -0.92 0.05 0.22 -0.04 2.03 1.34 3ipaA1 PRO 298 HD2 -0.08 0.06 0.30 -0.04 3.68 3.92 3ipaA1 PRO 298 HD3 -0.11 0.29 0.40 -0.04 3.65 4.19 3ipaA1 GLU 299 H -0.09 0.16 -0.20 -0.55 8.60 7.92 3ipaA1 GLU 299 HA -0.05 0.11 0.38 -0.75 4.29 3.98 3ipaA1 GLU 299 HB2 -0.21 -0.02 0.02 -0.04 2.09 1.84 3ipaA1 GLU 299 HB3 -0.30 0.03 -0.01 -0.04 1.99 1.68 3ipaA1 GLU 299 HG2 -0.73 0.02 0.00 -0.04 2.34 1.60 3ipaA1 GLU 299 HG3 -1.71 0.02 -0.04 -0.04 2.34 0.57 3ipaA1 LYS 300 H 0.01 0.16 -0.33 -0.55 8.42 7.71 3ipaA1 LYS 300 HA 0.03 0.08 0.49 -0.75 4.32 4.16 3ipaA1 LYS 300 HB2 0.03 0.04 0.01 -0.04 1.87 1.91 3ipaA1 LYS 300 HB3 0.02 0.08 -0.02 -0.04 1.79 1.83 3ipaA1 LYS 300 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 3ipaA1 LYS 300 HG3 -0.02 -0.10 -0.03 -0.04 1.46 1.27 3ipaA1 LYS 300 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 3ipaA1 LYS 300 HD3 0.01 0.12 -0.02 -0.04 1.68 1.74 3ipaA1 LYS 300 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3ipaA1 LYS 300 HE3 -0.01 0.04 -0.00 -0.04 2.99 2.98 3ipaA1 VAL 301 H 0.11 0.53 -0.18 -0.55 8.24 8.15 3ipaA1 VAL 301 HA 0.01 0.08 0.35 -0.75 4.13 3.81 3ipaA1 VAL 301 HB 0.28 0.06 -0.01 -0.04 2.12 2.40 3ipaA1 VAL 301 HG13 -0.13 -0.03 -0.15 -0.04 0.97 0.61 3ipaA1 VAL 301 HG23 0.13 0.03 -0.19 -0.04 0.95 0.88 3ipaA1 ALA 302 H 0.18 0.54 -0.26 -0.55 8.40 8.31 3ipaA1 ALA 302 HA -0.07 0.00 0.34 -0.75 4.34 3.86 3ipaA1 ALA 302 HB3 0.50 0.06 0.06 -0.04 1.41 1.99 3ipaA1 GLU 303 H 0.13 0.35 -0.24 -0.55 8.60 8.29 3ipaA1 GLU 303 HA 0.14 0.03 0.38 -0.75 4.29 4.10 3ipaA1 GLU 303 HB2 0.07 0.11 0.12 -0.04 2.09 2.35 3ipaA1 GLU 303 HB3 0.07 -0.05 0.02 -0.04 1.99 1.99 3ipaA1 GLU 303 HG2 0.08 -0.05 0.03 -0.04 2.34 2.37 3ipaA1 GLU 303 HG3 0.08 0.29 0.14 -0.04 2.34 2.81 3ipaA1 ALA 304 H 0.07 0.46 -0.26 -0.55 8.40 8.12 3ipaA1 ALA 304 HA 0.13 0.01 0.41 -0.75 4.34 4.13 3ipaA1 ALA 304 HB3 0.08 0.01 0.08 -0.04 1.41 1.53 3ipaA1 LEU 305 H -0.03 0.59 -0.18 -0.55 8.37 8.20 3ipaA1 LEU 305 HA 0.21 -0.03 0.37 -0.75 4.35 4.14 3ipaA1 LEU 305 HB2 -0.40 0.21 0.09 -0.04 1.64 1.50 3ipaA1 LEU 305 HB3 -0.69 -0.08 -0.09 -0.04 1.64 0.74 3ipaA1 LEU 305 HG -0.44 0.09 -0.03 -0.04 1.64 1.22 3ipaA1 LEU 305 HD13 -1.25 -0.03 -0.19 -0.04 0.93 -0.57 3ipaA1 LEU 305 HD23 -0.64 -0.02 -0.16 -0.04 0.89 0.03 3ipaA1 LYS 306 H 0.19 0.38 -0.44 -0.55 8.42 8.00 3ipaA1 LYS 306 HA 0.31 0.11 0.43 -0.75 4.32 4.42 3ipaA1 LYS 306 HB2 0.18 0.08 0.06 -0.04 1.87 2.15 3ipaA1 LYS 306 HB3 0.17 -0.12 0.03 -0.04 1.79 1.83 3ipaA1 LYS 306 HG2 0.30 0.04 -0.15 -0.04 1.46 1.61 3ipaA1 LYS 306 HG3 0.42 0.10 -0.07 -0.04 1.46 1.88 3ipaA1 LYS 306 HD2 0.18 -0.02 -0.07 -0.04 1.69 1.74 3ipaA1 LYS 306 HD3 0.11 -0.11 -0.00 -0.04 1.68 1.64 3ipaA1 LYS 306 HE2 -0.06 -0.13 -0.29 -0.04 2.99 2.47 3ipaA1 LYS 306 HE3 -0.12 0.02 -0.15 -0.04 2.99 2.70 3ipaA1 LYS 307 H 0.20 0.31 -0.50 -0.55 8.42 7.88 3ipaA1 LYS 307 HA 0.09 0.10 0.88 -0.75 4.32 4.64 3ipaA1 LYS 307 HB2 0.10 0.05 0.02 -0.04 1.87 2.00 3ipaA1 LYS 307 HB3 0.11 0.05 0.14 -0.04 1.79 2.06 3ipaA1 LYS 307 HG2 0.04 -0.04 -0.14 -0.04 1.46 1.28 3ipaA1 LYS 307 HG3 0.05 -0.05 0.05 -0.04 1.46 1.47 3ipaA1 LYS 307 HD2 0.06 0.03 -0.04 -0.04 1.69 1.70 3ipaA1 LYS 307 HD3 0.04 -0.06 -0.02 -0.04 1.68 1.59 3ipaA1 LYS 307 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.93 3ipaA1 LYS 307 HE3 0.07 0.10 -0.07 -0.04 2.99 3.04 3ipaA1 GLY 308 H 0.19 0.41 0.11 -0.55 8.43 8.59 3ipaA1 GLY 308 HA2 -0.11 0.14 0.65 -0.51 4.01 4.17 3ipaA1 GLY 308 HA3 -0.22 0.01 0.32 -0.51 4.01 3.60 3ipaA1 SER 309 H -0.50 0.15 0.21 -0.55 8.46 7.77 3ipaA1 SER 309 HA -0.39 0.00 1.06 -0.75 4.49 4.41 3ipaA1 SER 309 HB2 -0.15 0.00 -0.04 -0.04 3.95 3.72 3ipaA1 SER 309 HB3 -0.16 0.00 -0.08 -0.04 3.93 3.65 3ipaA1 PHE 310 H -0.03 0.58 0.32 -0.55 8.34 8.65 3ipaA1 PHE 310 HA 0.02 0.21 0.95 -0.75 4.62 5.04 3ipaA1 PHE 310 HB2 0.06 -0.05 -0.05 -0.04 3.15 3.07 3ipaA1 PHE 310 HB3 0.03 0.05 0.01 -0.04 3.06 3.10 3ipaA1 PHE 310 HD2 0.11 0.03 -0.16 -0.04 7.28 7.22 3ipaA1 PHE 310 HE2 0.12 0.12 -0.15 -0.04 7.38 7.42 3ipaA1 PHE 310 HZ 0.05 0.17 -0.23 -0.04 7.32 7.26 3ipaA1 PRO 311 HA 0.05 -0.02 0.47 -0.51 4.44 4.43 3ipaA1 PRO 311 HB2 0.05 0.02 -0.04 -0.04 2.28 2.28 3ipaA1 PRO 311 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 3ipaA1 PRO 311 HG2 0.08 0.04 0.11 -0.04 2.03 2.21 3ipaA1 PRO 311 HG3 0.06 0.06 0.08 -0.04 2.03 2.19 3ipaA1 PRO 311 HD2 0.20 0.13 0.23 -0.04 3.68 4.20 3ipaA1 PRO 311 HD3 0.08 0.16 0.20 -0.04 3.65 4.06 3ipaA1 THR 312 H 0.04 0.22 0.08 -0.55 8.28 8.08 3ipaA1 THR 312 HA 0.10 0.20 0.59 -0.75 4.39 4.52 3ipaA1 THR 312 HB 0.08 -0.15 0.21 -0.04 4.32 4.43 3ipaA1 THR 312 HG23 0.10 0.08 -0.29 -0.04 1.22 1.07 3ipaA1 ALA 313 H 0.14 0.19 0.12 -0.55 8.40 8.30 3ipaA1 ALA 313 HA 0.01 0.12 0.46 -0.75 4.34 4.17 3ipaA1 ALA 313 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 3ipaA1 LEU 314 H -0.02 0.07 -0.38 -0.55 8.37 7.50 3ipaA1 LEU 314 HA -0.13 0.12 0.75 -0.75 4.35 4.33 3ipaA1 LEU 314 HB2 -0.09 0.09 -0.03 -0.04 1.64 1.56 3ipaA1 LEU 314 HB3 -0.19 0.02 0.09 -0.04 1.64 1.53 3ipaA1 LEU 314 HG -0.18 -0.08 -0.07 -0.04 1.64 1.28 3ipaA1 LEU 314 HD13 -0.23 0.01 0.04 -0.04 0.93 0.70 3ipaA1 LEU 314 HD23 -0.75 -0.01 -0.16 -0.04 0.89 -0.07 3ipaA1 GLY 315 H -0.02 0.36 -0.35 -0.55 8.43 7.88 3ipaA1 GLY 315 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.82 3ipaA1 GLY 315 HA3 -0.03 0.20 0.80 -0.51 4.01 4.48 3ipaA1 GLU 316 H -0.02 0.09 0.12 -0.55 8.60 8.25 3ipaA1 GLU 316 HA 0.01 0.12 0.46 -0.75 4.29 4.12 3ipaA1 GLU 316 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.06 3ipaA1 GLU 316 HB3 -0.03 -0.01 0.12 -0.04 1.99 2.03 3ipaA1 GLU 316 HG2 -0.06 0.05 -0.31 -0.04 2.34 1.99 3ipaA1 GLU 316 HG3 -0.04 -0.02 -0.18 -0.04 2.34 2.06 3ipaA1 ILE 317 H 0.04 0.66 0.40 -0.55 8.25 8.81 3ipaA1 ILE 317 HA -0.11 0.20 0.87 -0.75 4.18 4.39 3ipaA1 ILE 317 HB -0.01 -0.00 -0.02 -0.04 1.89 1.82 3ipaA1 ILE 317 HG12 -0.79 0.08 -0.06 -0.04 1.49 0.68 3ipaA1 ILE 317 HG13 -0.27 -0.03 0.04 -0.04 1.21 0.91 3ipaA1 ILE 317 HG23 0.25 0.04 -0.06 -0.04 0.93 1.12 3ipaA1 ILE 317 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.81 3ipaA1 SER 318 H -0.27 0.22 0.28 -0.55 8.46 8.16 3ipaA1 SER 318 HA 0.08 0.30 0.53 -0.75 4.49 4.64 3ipaA1 SER 318 HB2 0.02 0.12 0.11 -0.04 3.95 4.16 3ipaA1 SER 318 HB3 -0.07 -0.03 0.05 -0.04 3.93 3.85 3ipaA1 PHE 319 H 0.28 0.45 0.18 -0.55 8.34 8.69 3ipaA1 PHE 319 HA 0.13 0.14 0.99 -0.75 4.62 5.13 3ipaA1 PHE 319 HB2 0.27 0.17 -0.17 -0.04 3.15 3.38 3ipaA1 PHE 319 HB3 0.27 -0.05 -0.18 -0.04 3.06 3.06 3ipaA1 PHE 319 HD2 0.27 0.21 -0.25 -0.04 7.28 7.47 3ipaA1 PHE 319 HE2 0.18 0.13 -0.09 -0.04 7.38 7.57 3ipaA1 PHE 319 HZ 0.06 -0.09 -0.12 -0.04 7.32 7.13 3ipaA1 ASP 320 H 0.19 0.53 0.21 -0.55 8.40 8.79 3ipaA1 ASP 320 HA 0.11 0.25 0.76 -0.75 4.63 4.99 3ipaA1 ASP 320 HB2 0.07 -0.08 0.21 -0.04 2.71 2.87 3ipaA1 ASP 320 HB3 0.07 0.07 0.08 -0.04 2.70 2.88 3ipaA1 GLU 321 H 0.07 0.12 0.17 -0.55 8.60 8.41 3ipaA1 GLU 321 HA 0.08 0.23 0.33 -0.75 4.29 4.17 3ipaA1 GLU 321 HB2 0.04 -0.08 0.13 -0.04 2.09 2.14 3ipaA1 GLU 321 HB3 0.04 0.03 0.09 -0.04 1.99 2.11 3ipaA1 GLU 321 HG2 0.06 -0.02 0.10 -0.04 2.34 2.43 3ipaA1 GLU 321 HG3 0.04 -0.02 0.06 -0.04 2.34 2.38 3ipaA1 LYS 322 H 0.04 -0.09 -0.34 -0.55 8.42 7.48 3ipaA1 LYS 322 HA -0.06 0.23 0.80 -0.75 4.32 4.53 3ipaA1 LYS 322 HB2 0.01 -0.16 0.05 -0.04 1.87 1.73 3ipaA1 LYS 322 HB3 -0.03 0.25 0.19 -0.04 1.79 2.16 3ipaA1 LYS 322 HG2 -0.02 0.06 0.03 -0.04 1.46 1.49 3ipaA1 LYS 322 HG3 0.01 -0.10 -0.06 -0.04 1.46 1.27 3ipaA1 LYS 322 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.59 3ipaA1 LYS 322 HD3 0.00 0.05 0.00 -0.04 1.68 1.70 3ipaA1 LYS 322 HE2 0.00 0.03 -0.00 -0.04 2.99 2.97 3ipaA1 LYS 322 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3ipaA1 GLY 323 H 0.04 0.31 -0.24 -0.55 8.43 7.99 3ipaA1 GLY 323 HA2 -0.10 0.09 0.25 -0.51 4.01 3.74 3ipaA1 GLY 323 HA3 -0.47 0.49 0.86 -0.51 4.01 4.38 3ipaA1 ASP 324 H 0.11 -0.08 -0.11 -0.55 8.40 7.77 3ipaA1 ASP 324 HA 0.22 0.16 0.69 -0.75 4.63 4.95 3ipaA1 ASP 324 HB2 0.10 -0.12 0.06 -0.04 2.71 2.71 3ipaA1 ASP 324 HB3 0.11 0.10 -0.01 -0.04 2.70 2.85 3ipaA1 PRO 325 HA -0.30 0.31 0.67 -0.51 4.44 4.61 3ipaA1 PRO 325 HB2 -0.11 -0.06 -0.12 -0.04 2.28 1.95 3ipaA1 PRO 325 HB3 -0.14 0.15 0.13 -0.04 2.02 2.12 3ipaA1 PRO 325 HG2 0.05 -0.11 -0.18 -0.04 2.03 1.75 3ipaA1 PRO 325 HG3 0.13 -0.09 -0.45 -0.04 2.03 1.59 3ipaA1 PRO 325 HD2 0.14 -0.02 0.16 -0.04 3.68 3.92 3ipaA1 PRO 325 HD3 0.27 0.19 0.22 -0.04 3.65 4.29 3ipaA1 LYS 326 H -0.20 0.71 0.24 -0.55 8.42 8.62 3ipaA1 LYS 326 HA -0.02 0.09 0.79 -0.75 4.32 4.42 3ipaA1 LYS 326 HB2 -0.07 -0.01 0.14 -0.04 1.87 1.90 3ipaA1 LYS 326 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 3ipaA1 LYS 326 HG2 0.01 -0.03 -0.16 -0.04 1.46 1.24 3ipaA1 LYS 326 HG3 -0.01 0.05 -0.28 -0.04 1.46 1.18 3ipaA1 LYS 326 HD2 0.00 0.04 -0.17 -0.04 1.69 1.52 3ipaA1 LYS 326 HD3 0.00 -0.03 -0.08 -0.04 1.68 1.53 3ipaA1 LYS 326 HE2 0.03 -0.03 -0.08 -0.04 2.99 2.87 3ipaA1 LYS 326 HE3 0.05 -0.10 -0.17 -0.04 2.99 2.73 3ipaA1 LEU 327 H -0.04 0.28 -0.10 -0.55 8.37 7.97 3ipaA1 LEU 327 HA -0.05 0.00 0.80 -0.75 4.35 4.34 3ipaA1 LEU 327 HB2 -0.04 0.00 -0.14 -0.04 1.64 1.41 3ipaA1 LEU 327 HB3 -0.05 0.00 0.02 -0.04 1.64 1.56 3ipaA1 LEU 327 HG -0.07 0.00 -0.07 -0.04 1.64 1.46 3ipaA1 LEU 327 HD13 -0.13 0.13 -0.30 -0.04 0.93 0.59 3ipaA1 LEU 327 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 3ipaA1 PRO 328 HA -0.03 0.02 0.43 -0.51 4.44 4.35 3ipaA1 PRO 328 HB2 -0.04 0.03 0.05 -0.04 2.28 2.28 3ipaA1 PRO 328 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 3ipaA1 PRO 328 HG2 -0.03 0.06 0.10 -0.04 2.03 2.11 3ipaA1 PRO 328 HG3 -0.03 0.04 0.09 -0.04 2.03 2.09 3ipaA1 PRO 328 HD2 -0.06 0.14 0.20 -0.04 3.68 3.92 3ipaA1 PRO 328 HD3 -0.04 0.18 0.20 -0.04 3.65 3.95 3ipaA1 GLY 329 H -0.02 0.07 0.14 -0.55 8.43 8.08 3ipaA1 GLY 329 HA2 -0.11 0.06 0.38 -0.51 4.01 3.83 3ipaA1 GLY 329 HA3 0.01 0.02 0.35 -0.51 4.01 3.89 3ipaA1 TYR 330 H 0.18 0.03 0.09 -0.55 8.29 8.04 3ipaA1 TYR 330 HA 0.05 0.16 0.37 -0.75 4.56 4.38 3ipaA1 TYR 330 HB2 0.06 0.00 0.04 -0.04 3.06 3.13 3ipaA1 TYR 330 HB3 0.09 0.03 -0.04 -0.04 2.98 3.01 3ipaA1 TYR 330 HD2 0.05 0.02 -0.21 -0.04 7.15 6.98 3ipaA1 TYR 330 HE2 0.02 -0.06 -0.02 -0.04 6.85 6.75 3ipaA1 VAL 331 H 0.26 0.65 0.36 -0.55 8.24 8.95 3ipaA1 VAL 331 HA 0.11 0.17 0.76 -0.75 4.13 4.42 3ipaA1 VAL 331 HB -0.05 0.01 0.08 -0.04 2.12 2.11 3ipaA1 VAL 331 HG13 0.02 0.03 -0.18 -0.04 0.97 0.81 3ipaA1 VAL 331 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.74 3ipaA1 MET 332 H 0.03 0.19 0.14 -0.55 8.47 8.28 3ipaA1 MET 332 HA 0.10 0.14 0.77 -0.75 4.52 4.78 3ipaA1 MET 332 HB2 -0.18 -0.01 -0.01 -0.04 2.15 1.90 3ipaA1 MET 332 HB3 -0.09 -0.01 0.09 -0.04 2.03 1.98 3ipaA1 MET 332 HG2 -1.21 0.03 -0.08 -0.04 2.63 1.32 3ipaA1 MET 332 HG3 -0.19 0.12 -0.18 -0.04 2.56 2.27 3ipaA1 MET 332 HE3 -0.36 -0.00 -0.12 -0.04 2.10 1.58 3ipaA1 TYR 333 H 0.30 0.73 0.35 -0.55 8.29 9.12 3ipaA1 TYR 333 HA 0.04 0.16 0.82 -0.75 4.56 4.83 3ipaA1 TYR 333 HB2 0.08 0.04 -0.04 -0.04 3.06 3.10 3ipaA1 TYR 333 HB3 0.01 -0.08 -0.22 -0.04 2.98 2.65 3ipaA1 TYR 333 HD2 0.12 0.04 -0.43 -0.04 7.15 6.83 3ipaA1 TYR 333 HE2 0.19 0.10 -0.13 -0.04 6.85 6.97 3ipaA1 GLU 334 H 0.12 0.74 0.29 -0.55 8.60 9.20 3ipaA1 GLU 334 HA 0.25 0.35 1.01 -0.75 4.29 5.15 3ipaA1 GLU 334 HB2 0.11 -0.03 -0.10 -0.04 2.09 2.03 3ipaA1 GLU 334 HB3 0.10 -0.00 0.01 -0.04 1.99 2.05 3ipaA1 GLU 334 HG2 0.18 0.02 -0.18 -0.04 2.34 2.31 3ipaA1 GLU 334 HG3 0.18 0.17 -0.05 -0.04 2.34 2.60 3ipaA1 TRP 335 H 0.48 0.70 0.17 -0.55 7.97 8.77 3ipaA1 TRP 335 HA 0.15 0.27 0.68 -0.75 4.62 4.96 3ipaA1 TRP 335 HB2 0.04 0.10 0.16 -0.04 3.23 3.49 3ipaA1 TRP 335 HB3 0.08 -0.07 -0.19 -0.04 3.23 3.00 3ipaA1 TRP 335 HD1 0.09 0.27 -0.39 -0.04 7.22 7.15 3ipaA1 TRP 335 HE1 0.04 -0.04 -0.33 -0.04 10.20 9.82 3ipaA1 TRP 335 HE3 0.13 0.03 -0.40 -0.04 7.59 7.30 3ipaA1 TRP 335 HZ2 0.00 0.04 -0.14 -0.04 7.44 7.31 3ipaA1 TRP 335 HZ3 0.09 0.07 -0.16 -0.04 7.13 7.08 3ipaA1 TRP 335 HH2 0.11 0.03 -0.08 -0.04 7.19 7.21 3ipaA1 LYS 336 H 0.16 0.66 0.42 -0.55 8.42 9.11 3ipaA1 LYS 336 HA 0.39 0.08 0.70 -0.75 4.32 4.74 3ipaA1 LYS 336 HB2 0.06 0.03 -0.12 -0.04 1.87 1.79 3ipaA1 LYS 336 HB3 0.09 0.02 0.04 -0.04 1.79 1.90 3ipaA1 LYS 336 HG2 0.15 0.04 -0.11 -0.04 1.46 1.50 3ipaA1 LYS 336 HG3 0.14 -0.08 -0.86 -0.04 1.46 0.62 3ipaA1 LYS 336 HD2 0.05 0.01 -0.13 -0.04 1.69 1.58 3ipaA1 LYS 336 HD3 0.06 0.01 -0.08 -0.04 1.68 1.63 3ipaA1 LYS 336 HE2 0.09 0.01 -0.08 -0.04 2.99 2.97 3ipaA1 LYS 336 HE3 0.09 -0.04 -0.14 -0.04 2.99 2.86 3ipaA1 LYS 337 H -0.04 0.15 0.08 -0.55 8.42 8.06 3ipaA1 LYS 337 HA -0.33 0.07 0.22 -0.75 4.32 3.52 3ipaA1 LYS 337 HB2 -0.22 -0.01 0.07 -0.04 1.87 1.67 3ipaA1 LYS 337 HB3 -0.25 0.08 -0.16 -0.04 1.79 1.42 3ipaA1 LYS 337 HG2 -1.03 -0.03 -0.32 -0.04 1.46 0.03 3ipaA1 LYS 337 HG3 -1.40 -0.06 -0.07 -0.04 1.46 -0.11 3ipaA1 LYS 337 HD2 -0.25 -0.01 -0.02 -0.04 1.69 1.37 3ipaA1 LYS 337 HD3 -0.27 0.06 -0.05 -0.04 1.68 1.37 3ipaA1 LYS 337 HE2 -0.39 0.07 0.01 -0.04 2.99 2.63 3ipaA1 LYS 337 HE3 -0.43 -0.05 -0.01 -0.04 2.99 2.45 3ipaA1 GLY 338 H -0.14 0.65 0.22 -0.55 8.43 8.61 3ipaA1 GLY 338 HA2 -0.09 0.19 0.55 -0.51 4.01 4.15 3ipaA1 GLY 338 HA3 -0.12 -0.03 0.33 -0.51 4.01 3.69 3ipaA1 PRO 339 HA -0.06 0.14 0.36 -0.51 4.44 4.37 3ipaA1 PRO 339 HB2 -0.05 0.02 -0.02 -0.04 2.28 2.19 3ipaA1 PRO 339 HB3 -0.04 0.07 0.09 -0.04 2.02 2.09 3ipaA1 PRO 339 HG2 -0.05 0.05 0.06 -0.04 2.03 2.05 3ipaA1 PRO 339 HG3 -0.05 0.09 0.08 -0.04 2.03 2.10 3ipaA1 PRO 339 HD2 -0.09 0.06 0.17 -0.04 3.68 3.78 3ipaA1 PRO 339 HD3 -0.08 0.17 0.19 -0.04 3.65 3.90 3ipaA1 ASP 340 H -0.08 0.03 -0.40 -0.55 8.40 7.40 3ipaA1 ASP 340 HA -0.05 0.23 0.62 -0.75 4.63 4.67 3ipaA1 ASP 340 HB2 -0.05 0.05 0.11 -0.04 2.71 2.78 3ipaA1 ASP 340 HB3 -0.06 0.02 0.01 -0.04 2.70 2.63 3ipaA1 GLY 341 H -0.09 0.58 -0.45 -0.55 8.43 7.92 3ipaA1 GLY 341 HA2 -0.13 0.07 0.20 -0.51 4.01 3.65 3ipaA1 GLY 341 HA3 -0.08 0.11 0.35 -0.51 4.01 3.87 3ipaA1 LYS 342 H -0.10 -0.01 -0.35 -0.55 8.42 7.40 3ipaA1 LYS 342 HA -0.09 0.20 0.87 -0.75 4.32 4.55 3ipaA1 LYS 342 HB2 -0.06 -0.08 -0.07 -0.04 1.87 1.63 3ipaA1 LYS 342 HB3 0.01 0.04 -0.02 -0.04 1.79 1.78 3ipaA1 LYS 342 HG2 -0.02 0.06 -0.12 -0.04 1.46 1.33 3ipaA1 LYS 342 HG3 -0.05 0.12 -0.23 -0.04 1.46 1.27 3ipaA1 LYS 342 HD2 -0.05 -0.05 -0.06 -0.04 1.69 1.50 3ipaA1 LYS 342 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 3ipaA1 LYS 342 HE2 -0.03 0.07 -0.04 -0.04 2.99 2.95 3ipaA1 LYS 342 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 3ipaA1 PHE 343 H 0.13 0.13 0.08 -0.55 8.34 8.14 3ipaA1 PHE 343 HA 0.08 0.20 0.29 -0.75 4.62 4.44 3ipaA1 PHE 343 HB2 0.17 -0.06 0.04 -0.04 3.15 3.27 3ipaA1 PHE 343 HB3 0.37 0.01 -0.18 -0.04 3.06 3.21 3ipaA1 PHE 343 HD2 0.10 -0.03 -0.22 -0.04 7.28 7.09 3ipaA1 PHE 343 HE2 0.05 0.01 -0.00 -0.04 7.38 7.39 3ipaA1 PHE 343 HZ 0.04 0.05 0.02 -0.04 7.32 7.39 3ipaA1 THR 344 H 0.09 0.74 0.36 -0.55 8.28 8.92 3ipaA1 THR 344 HA -0.52 0.00 0.43 -0.75 4.39 3.55 3ipaA1 THR 344 HB -0.22 0.05 -0.28 -0.04 4.32 3.84 3ipaA1 THR 344 HG23 -0.30 0.04 -0.20 -0.04 1.22 0.72 3ipaA1 TYR 345 H -1.50 0.05 0.05 -0.55 8.29 6.33 3ipaA1 TYR 345 HA -0.89 0.24 0.45 -0.75 4.56 3.60 3ipaA1 TYR 345 HB2 -0.48 0.05 -0.20 -0.04 3.06 2.40 3ipaA1 TYR 345 HB3 -1.25 0.00 -0.16 -0.04 2.98 1.53 3ipaA1 TYR 345 HD2 -1.06 0.05 -0.09 -0.04 7.15 6.00 3ipaA1 TYR 345 HE2 -0.32 -0.04 -0.10 -0.04 6.85 6.35 3ipaA1 ILE 346 H -0.02 0.70 0.30 -0.55 8.25 8.68 3ipaA1 ILE 346 HA 0.05 0.09 0.88 -0.75 4.18 4.45 3ipaA1 ILE 346 HB -0.01 0.06 0.08 -0.04 1.89 1.98 3ipaA1 ILE 346 HG12 -0.14 0.06 -0.36 -0.04 1.49 1.01 3ipaA1 ILE 346 HG13 -0.07 0.03 -0.16 -0.04 1.21 0.98 3ipaA1 ILE 346 HG23 -0.02 0.05 -0.08 -0.04 0.93 0.84 3ipaA1 ILE 346 HD13 -0.16 0.05 -0.15 -0.04 0.88 0.58 3ipaA1 GLN 347 H -0.03 0.09 0.12 -0.55 8.47 8.10 3ipaA1 GLN 347 HA -0.58 0.03 0.38 -0.75 4.36 3.44 3ipaA1 GLN 347 HB2 -0.60 -0.09 0.06 -0.04 2.15 1.48 3ipaA1 GLN 347 HB3 -0.17 -0.01 0.10 -0.04 2.02 1.89 3ipaA1 GLN 347 HG2 -0.16 0.43 -0.20 -0.04 2.40 2.43 3ipaA1 GLN 347 HG3 -0.39 -0.02 -0.01 -0.04 2.39 1.93 3ipaA1 GLN 347 HE21 -0.04 -0.04 -0.03 -0.04 6.97 6.82 3ipaA1 GLN 347 HE22 -0.07 0.04 -0.02 -0.04 7.69 7.60 3ipaA1 GLN 348 H -0.13 0.48 0.29 -0.55 8.47 8.56 3ipaA1 GLN 348 HA -0.01 0.17 0.49 -0.75 4.36 4.27 3ipaA1 GLN 348 HB2 0.01 0.07 0.09 -0.04 2.15 2.28 3ipaA1 GLN 348 HB3 0.05 0.01 0.05 -0.04 2.02 2.09 3ipaA1 GLN 348 HG2 0.05 0.03 -0.04 -0.04 2.40 2.39 3ipaA1 GLN 348 HG3 0.04 -0.04 -0.14 -0.04 2.39 2.21 3ipaA1 GLN 348 HE21 0.13 0.03 -0.07 -0.04 6.97 7.02 3ipaA1 GLN 348 HE22 0.10 0.00 -0.07 -0.04 7.69 7.68