============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 10 1.000 -7.446 1.364 33.223 -99.200 -91.000 HIS 35 0.900 -30.388 8.532 38.559 -99.200 -91.000 TRP 36 1.040 -21.890 8.227 41.419 -99.200 -91.000 TRP6 36 1.020 -19.778 7.845 40.408 -99.200 -91.000 TYR 37 0.840 -27.205 3.848 36.395 -99.200 -91.000 TRP 48 1.040 -23.044 0.617 44.120 -99.200 -91.000 TRP6 48 1.020 -23.623 -1.663 44.161 -99.200 -91.000 TYR 50 0.840 -32.336 5.724 44.748 -99.200 -91.000 PHE 63 1.000 -19.967 0.633 47.844 -99.200 -91.000 TYR 72 0.840 -22.670 15.883 40.850 -99.200 -91.000 TYR 87 0.840 -17.755 0.738 41.626 -99.200 -91.000 TYR 88 0.840 -19.064 2.289 32.766 -99.200 -91.000 TRP 92 1.040 -30.662 9.254 34.564 -99.200 -91.000 TRP6 92 1.020 -31.271 7.843 32.777 -99.200 -91.000 TYR 95 0.840 -34.854 13.850 26.918 -99.200 -91.000 TYR 97 0.840 -32.000 11.428 29.879 -99.200 -91.000 PHE 99 1.000 -25.259 6.363 30.631 -99.200 -91.000 PHE 119 1.000 -5.430 -29.336 30.004 -99.200 -91.000 PHE 136 1.000 -7.397 -23.936 29.488 -99.200 -91.000 PHE 140 1.000 -1.899 -14.663 35.105 -99.200 -91.000 TYR 141 0.840 -1.490 -9.270 42.447 -99.200 -91.000 TRP 149 1.040 1.805 -21.756 23.037 -99.200 -91.000 TRP6 149 1.020 1.408 -24.056 23.252 -99.200 -91.000 TRP 164 1.040 -4.576 -11.669 30.526 -99.200 -91.000 TRP6 164 1.020 -3.204 -11.071 28.691 -99.200 -91.000 TYR 174 0.840 -6.167 -9.725 36.688 -99.200 -91.000 TYR 187 0.840 0.143 -32.316 16.901 -99.200 -91.000 HIS 190 0.900 7.582 -28.645 13.899 -99.200 -91.000 TYR 193 0.840 4.120 -29.591 19.037 -99.200 -91.000 HIS 199 0.900 3.860 -13.820 37.742 -99.200 -91.000 PHE 210 1.000 1.896 -31.803 23.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aifA1 ASP 1 HA -0.02 -0.08 0.22 -0.75 4.63 4.00 1aifA1 ASP 1 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.68 1aifA1 ASP 1 HB3 -0.01 -0.01 -0.10 -0.04 2.70 2.54 1aifA1 ILE 2 H -0.03 0.18 0.10 -0.55 8.25 7.96 1aifA1 ILE 2 HA -0.02 0.09 0.73 -0.75 4.18 4.23 1aifA1 ILE 2 HB -0.05 0.02 0.08 -0.04 1.89 1.89 1aifA1 ILE 2 HG12 -0.02 0.02 -0.14 -0.04 1.49 1.31 1aifA1 ILE 2 HG13 -0.02 -0.07 -0.10 -0.04 1.21 0.98 1aifA1 ILE 2 HG23 -0.03 -0.03 -0.01 -0.04 0.93 0.82 1aifA1 ILE 2 HD13 -0.02 0.12 -0.14 -0.04 0.88 0.79 1aifA1 GLN 3 H -0.03 0.07 0.13 -0.55 8.47 8.10 1aifA1 GLN 3 HA -0.04 0.26 0.89 -0.75 4.36 4.73 1aifA1 GLN 3 HB2 -0.01 -0.03 0.04 -0.04 2.15 2.10 1aifA1 GLN 3 HB3 -0.01 0.09 -0.16 -0.04 2.02 1.90 1aifA1 GLN 3 HG2 -0.01 0.03 -0.12 -0.04 2.40 2.27 1aifA1 GLN 3 HG3 -0.02 0.02 -0.39 -0.04 2.39 1.96 1aifA1 GLN 3 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.94 1aifA1 GLN 3 HE22 -0.01 -0.01 -0.06 -0.04 7.69 7.57 1aifA1 LEU 4 H -0.05 0.29 0.16 -0.55 8.37 8.21 1aifA1 LEU 4 HA -0.05 0.41 0.77 -0.75 4.35 4.72 1aifA1 LEU 4 HB2 -0.10 0.04 -0.21 -0.04 1.64 1.33 1aifA1 LEU 4 HB3 -0.11 -0.08 -0.14 -0.04 1.64 1.27 1aifA1 LEU 4 HG -0.18 0.00 -0.25 -0.04 1.64 1.18 1aifA1 LEU 4 HD13 -0.20 -0.00 -0.25 -0.04 0.93 0.43 1aifA1 LEU 4 HD23 -0.31 0.01 -0.30 -0.04 0.89 0.25 1aifA1 THR 5 H -0.01 0.36 0.27 -0.55 8.28 8.36 1aifA1 THR 5 HA -0.00 0.04 0.63 -0.75 4.39 4.30 1aifA1 THR 5 HB 0.00 0.00 0.02 -0.04 4.32 4.30 1aifA1 THR 5 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.05 1aifA1 GLN 6 H 0.01 0.12 0.12 -0.55 8.47 8.17 1aifA1 GLN 6 HA 0.07 0.25 1.12 -0.75 4.36 5.04 1aifA1 GLN 6 HB2 0.03 -0.08 0.01 -0.04 2.15 2.06 1aifA1 GLN 6 HB3 0.11 0.20 -0.10 -0.04 2.02 2.18 1aifA1 GLN 6 HG2 0.13 0.30 0.06 -0.04 2.40 2.85 1aifA1 GLN 6 HG3 0.02 -0.24 -0.17 -0.04 2.39 1.97 1aifA1 GLN 6 HE21 0.44 0.03 -0.13 -0.04 6.97 7.27 1aifA1 GLN 6 HE22 0.32 0.22 -0.08 -0.04 7.69 8.11 1aifA1 SER 7 H 0.07 0.26 0.10 -0.55 8.46 8.34 1aifA1 SER 7 HA 0.02 0.03 0.72 -0.75 4.49 4.50 1aifA1 SER 7 HB2 0.05 -0.01 0.14 -0.04 3.95 4.09 1aifA1 SER 7 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 1aifA1 PRO 8 HA -0.01 0.10 0.49 -0.51 4.44 4.51 1aifA1 PRO 8 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 1aifA1 PRO 8 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 1aifA1 PRO 8 HG2 0.02 0.07 -0.04 -0.04 2.03 2.04 1aifA1 PRO 8 HG3 0.02 0.03 -0.13 -0.04 2.03 1.92 1aifA1 PRO 8 HD2 0.02 0.05 0.06 -0.04 3.68 3.77 1aifA1 PRO 8 HD3 0.03 0.21 0.46 -0.04 3.65 4.31 1aifA1 ALA 9 H -0.09 0.05 0.17 -0.55 8.40 7.99 1aifA1 ALA 9 HA -0.30 0.18 0.52 -0.75 4.34 3.98 1aifA1 ALA 9 HB3 -0.56 -0.00 0.14 -0.04 1.41 0.95 1aifA1 PHE 10 H 0.02 0.10 0.17 -0.55 8.34 8.07 1aifA1 PHE 10 HA 0.01 0.37 1.03 -0.75 4.62 5.28 1aifA1 PHE 10 HB2 -0.00 -0.06 0.05 -0.04 3.15 3.09 1aifA1 PHE 10 HB3 0.00 0.09 0.13 -0.04 3.06 3.24 1aifA1 PHE 10 HD2 -0.02 0.02 0.04 -0.04 7.28 7.28 1aifA1 PHE 10 HE2 -0.03 0.00 0.00 -0.04 7.38 7.31 1aifA1 PHE 10 HZ -0.03 0.00 -0.00 -0.04 7.32 7.25 1aifA1 MET 11 H 0.15 0.54 0.33 -0.55 8.47 8.94 1aifA1 MET 11 HA 0.08 0.15 0.84 -0.75 4.52 4.83 1aifA1 MET 11 HB2 0.06 0.03 -0.28 -0.04 2.15 1.91 1aifA1 MET 11 HB3 0.07 -0.05 -0.03 -0.04 2.03 1.98 1aifA1 MET 11 HG2 0.02 -0.03 -0.10 -0.04 2.63 2.48 1aifA1 MET 11 HG3 0.04 -0.03 -0.07 -0.04 2.56 2.46 1aifA1 MET 11 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 1aifA1 ALA 12 H 0.05 0.28 0.13 -0.55 8.40 8.31 1aifA1 ALA 12 HA 0.07 0.28 0.65 -0.75 4.34 4.59 1aifA1 ALA 12 HB3 0.07 0.01 -0.02 -0.04 1.41 1.43 1aifA1 ALA 13 H 0.05 0.67 0.36 -0.55 8.40 8.93 1aifA1 ALA 13 HA 0.02 0.17 1.05 -0.75 4.34 4.82 1aifA1 ALA 13 HB3 0.01 0.01 -0.07 -0.04 1.41 1.31 1aifA1 SER 14 H 0.01 0.12 0.13 -0.55 8.46 8.17 1aifA1 SER 14 HA -0.00 0.20 0.54 -0.75 4.49 4.47 1aifA1 SER 14 HB2 -0.01 0.15 0.01 -0.04 3.95 4.06 1aifA1 SER 14 HB3 0.00 0.00 0.06 -0.04 3.93 3.96 1aifA1 PRO 15 HA -0.02 0.03 0.49 -0.51 4.44 4.43 1aifA1 PRO 15 HB2 -0.02 0.00 0.13 -0.04 2.28 2.36 1aifA1 PRO 15 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.00 1aifA1 PRO 15 HG2 -0.03 0.06 0.05 -0.04 2.03 2.06 1aifA1 PRO 15 HG3 -0.02 -0.01 -0.06 -0.04 2.03 1.90 1aifA1 PRO 15 HD2 -0.03 0.10 0.23 -0.04 3.68 3.94 1aifA1 PRO 15 HD3 -0.02 0.22 0.19 -0.04 3.65 3.99 1aifA1 GLY 16 H -0.03 0.47 0.23 -0.55 8.43 8.56 1aifA1 GLY 16 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.75 1aifA1 GLY 16 HA3 -0.02 0.12 0.71 -0.51 4.01 4.30 1aifA1 GLU 17 H -0.03 0.26 0.06 -0.55 8.60 8.35 1aifA1 GLU 17 HA -0.03 0.11 0.48 -0.75 4.29 4.10 1aifA1 GLU 17 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 1aifA1 GLU 17 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.92 1aifA1 GLU 17 HG2 -0.02 -0.08 0.16 -0.04 2.34 2.36 1aifA1 GLU 17 HG3 -0.01 0.03 0.13 -0.04 2.34 2.45 1aifA1 LYS 18 H -0.03 0.12 0.20 -0.55 8.42 8.15 1aifA1 LYS 18 HA -0.08 0.65 1.08 -0.75 4.32 5.22 1aifA1 LYS 18 HB2 -0.05 0.08 0.13 -0.04 1.87 1.99 1aifA1 LYS 18 HB3 -0.04 -0.13 0.22 -0.04 1.79 1.81 1aifA1 LYS 18 HG2 -0.05 -0.06 -0.37 -0.04 1.46 0.94 1aifA1 LYS 18 HG3 -0.06 0.08 -0.09 -0.04 1.46 1.34 1aifA1 LYS 18 HD2 -0.04 -0.02 -0.10 -0.04 1.69 1.49 1aifA1 LYS 18 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1aifA1 LYS 18 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1aifA1 LYS 18 HE3 -0.03 -0.00 -0.13 -0.04 2.99 2.78 1aifA1 VAL 19 H -0.10 0.36 0.19 -0.55 8.24 8.14 1aifA1 VAL 19 HA -0.05 0.21 0.98 -0.75 4.13 4.51 1aifA1 VAL 19 HB -0.11 -0.06 0.07 -0.04 2.12 1.98 1aifA1 VAL 19 HG13 -0.06 0.01 -0.17 -0.04 0.97 0.70 1aifA1 VAL 19 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 1aifA1 THR 20 H -0.04 0.19 0.11 -0.55 8.28 7.99 1aifA1 THR 20 HA -0.10 0.36 0.98 -0.75 4.39 4.88 1aifA1 THR 20 HB -0.05 0.08 0.06 -0.04 4.32 4.36 1aifA1 THR 20 HG23 -0.04 0.01 -0.29 -0.04 1.22 0.86 1aifA1 ILE 21 H -0.13 0.28 0.17 -0.55 8.25 8.01 1aifA1 ILE 21 HA 0.02 0.20 0.94 -0.75 4.18 4.59 1aifA1 ILE 21 HB 0.11 0.10 -0.01 -0.04 1.89 2.04 1aifA1 ILE 21 HG12 -0.28 -0.02 0.04 -0.04 1.49 1.19 1aifA1 ILE 21 HG13 -0.29 -0.02 0.09 -0.04 1.21 0.94 1aifA1 ILE 21 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1aifA1 ILE 21 HD13 -0.11 -0.01 -0.10 -0.04 0.88 0.62 1aifA1 THR 22 H 0.09 0.47 0.35 -0.55 8.28 8.65 1aifA1 THR 22 HA 0.21 0.13 0.87 -0.75 4.39 4.84 1aifA1 THR 22 HB 0.12 -0.02 0.10 -0.04 4.32 4.48 1aifA1 THR 22 HG23 0.06 0.00 -0.05 -0.04 1.22 1.20 1aifA1 CYS 23 H 0.28 0.82 0.48 -0.55 8.50 9.53 1aifA1 CYS 23 HA 0.11 0.12 0.72 -0.75 4.58 4.78 1aifA1 CYS 23 HB2 0.02 0.03 -0.13 -0.04 2.97 2.84 1aifA1 CYS 23 HB3 0.24 0.04 -0.05 -0.04 2.97 3.16 1aifA1 SER 24 H 0.02 0.14 0.26 -0.55 8.46 8.33 1aifA1 SER 24 HA 0.15 0.29 1.25 -0.75 4.49 5.43 1aifA1 SER 24 HB2 0.06 0.07 -0.03 -0.04 3.95 4.01 1aifA1 SER 24 HB3 0.10 -0.06 -0.11 -0.04 3.93 3.82 1aifA1 VAL 25 H 0.09 0.22 0.29 -0.55 8.24 8.30 1aifA1 VAL 25 HA -0.03 0.27 0.59 -0.75 4.13 4.21 1aifA1 VAL 25 HB 0.03 0.14 0.10 -0.04 2.12 2.35 1aifA1 VAL 25 HG13 -0.04 -0.16 0.11 -0.04 0.97 0.84 1aifA1 VAL 25 HG23 -0.07 -0.01 0.01 -0.04 0.95 0.84 1aifA1 SER 26 H -0.02 0.00 0.27 -0.55 8.46 8.17 1aifA1 SER 26 HA 0.01 0.18 0.81 -0.75 4.49 4.73 1aifA1 SER 26 HB2 -0.00 0.03 0.11 -0.04 3.95 4.05 1aifA1 SER 26 HB3 -0.01 0.05 0.19 -0.04 3.93 4.13 1aifA1 SER 27 H 0.00 0.04 0.13 -0.55 8.46 8.08 1aifA1 SER 27 HA 0.01 0.21 0.81 -0.75 4.49 4.76 1aifA1 SER 27 HB2 0.01 -0.03 -0.06 -0.04 3.95 3.82 1aifA1 SER 27 HB3 0.01 0.04 -0.00 -0.04 3.93 3.94 1aifA1 SER 28 H 0.03 0.14 0.04 -0.55 8.46 8.12 1aifA1 SER 28 HA 0.06 0.07 0.30 -0.75 4.49 4.16 1aifA1 SER 28 HB2 0.04 0.02 0.15 -0.04 3.95 4.12 1aifA1 SER 28 HB3 0.04 -0.05 0.03 -0.04 3.93 3.92 1aifA1 ILE 29 H 0.06 0.16 0.21 -0.55 8.25 8.12 1aifA1 ILE 29 HA 0.04 0.18 0.78 -0.75 4.18 4.43 1aifA1 ILE 29 HB 0.02 -0.09 0.15 -0.04 1.89 1.92 1aifA1 ILE 29 HG12 -0.09 -0.01 -0.05 -0.04 1.49 1.30 1aifA1 ILE 29 HG13 0.02 0.01 -0.14 -0.04 1.21 1.07 1aifA1 ILE 29 HG23 -0.01 0.03 -0.04 -0.04 0.93 0.87 1aifA1 ILE 29 HD13 -0.06 -0.00 -0.25 -0.04 0.88 0.53 1aifA1 SER 30 H 0.06 0.18 0.03 -0.55 8.46 8.19 1aifA1 SER 30 HA 0.12 0.18 0.99 -0.75 4.49 5.03 1aifA1 SER 30 HB2 0.07 0.00 -0.02 -0.04 3.95 3.96 1aifA1 SER 30 HB3 0.06 0.06 -0.10 -0.04 3.93 3.91 1aifA1 SER 31 H 0.19 0.13 0.09 -0.55 8.46 8.32 1aifA1 SER 31 HA 0.77 0.09 0.24 -0.75 4.49 4.84 1aifA1 SER 31 HB2 0.11 -0.08 0.14 -0.04 3.95 4.08 1aifA1 SER 31 HB3 0.16 0.03 0.04 -0.04 3.93 4.11 1aifA1 SER 32 H 0.12 0.07 -0.26 -0.55 8.46 7.85 1aifA1 SER 32 HA 0.14 -0.05 0.12 -0.75 4.49 3.96 1aifA1 SER 32 HB2 0.08 0.05 0.10 -0.04 3.95 4.14 1aifA1 SER 32 HB3 0.09 0.03 0.18 -0.04 3.93 4.19 1aifA1 ASN 33 H 0.11 0.70 0.03 -0.55 8.53 8.82 1aifA1 ASN 33 HA 0.12 0.06 0.31 -0.75 4.76 4.50 1aifA1 ASN 33 HB2 0.05 0.00 -0.21 -0.04 2.88 2.69 1aifA1 ASN 33 HB3 0.01 -0.20 0.06 -0.04 2.79 2.62 1aifA1 ASN 33 HD21 0.04 -0.06 0.09 -0.04 7.03 7.06 1aifA1 ASN 33 HD22 0.08 0.71 0.33 -0.04 7.74 8.82 1aifA1 LEU 34 H 0.11 0.38 0.17 -0.55 8.37 8.48 1aifA1 LEU 34 HA -0.22 0.30 0.97 -0.75 4.35 4.64 1aifA1 LEU 34 HB2 -0.46 -0.08 -0.04 -0.04 1.64 1.01 1aifA1 LEU 34 HB3 -0.13 0.05 0.20 -0.04 1.64 1.71 1aifA1 LEU 34 HG -1.78 -0.07 -0.12 -0.04 1.64 -0.37 1aifA1 LEU 34 HD13 -0.39 0.02 -0.17 -0.04 0.93 0.35 1aifA1 LEU 34 HD23 -0.53 0.00 -0.15 -0.04 0.89 0.17 1aifA1 HIS 35 H 0.04 0.48 0.26 -0.55 8.41 8.65 1aifA1 HIS 35 HA 0.10 0.27 0.85 -0.75 4.63 5.10 1aifA1 HIS 35 HB2 0.36 -0.05 0.02 -0.04 3.26 3.55 1aifA1 HIS 35 HB3 -0.10 0.01 0.00 -0.04 3.20 3.07 1aifA1 HIS 35 HD2 0.15 0.04 -0.61 -0.04 6.97 6.51 1aifA1 HIS 35 HE1 -0.34 0.01 -0.05 -0.04 7.75 7.33 1aifA1 TRP 36 H 0.17 0.89 0.38 -0.55 7.97 8.86 1aifA1 TRP 36 HA 0.14 0.16 1.00 -0.75 4.62 5.17 1aifA1 TRP 36 HB2 0.10 -0.03 0.14 -0.04 3.23 3.40 1aifA1 TRP 36 HB3 0.18 -0.00 -0.09 -0.04 3.23 3.27 1aifA1 TRP 36 HD1 0.10 0.07 -0.24 -0.04 7.22 7.10 1aifA1 TRP 36 HE1 0.15 0.02 -0.22 -0.04 10.20 10.10 1aifA1 TRP 36 HE3 0.19 0.06 -0.22 -0.04 7.59 7.58 1aifA1 TRP 36 HZ2 0.10 0.06 -0.41 -0.04 7.44 7.15 1aifA1 TRP 36 HZ3 0.12 -0.05 -0.29 -0.04 7.13 6.86 1aifA1 TRP 36 HH2 0.06 0.13 -0.36 -0.04 7.19 6.98 1aifA1 TYR 37 H 0.49 0.85 0.35 -0.55 8.29 9.44 1aifA1 TYR 37 HA 0.36 -0.01 0.86 -0.75 4.56 5.01 1aifA1 TYR 37 HB2 0.25 0.06 0.01 -0.04 3.06 3.34 1aifA1 TYR 37 HB3 0.20 -0.03 -0.16 -0.04 2.98 2.95 1aifA1 TYR 37 HD2 0.20 0.05 -0.32 -0.04 7.15 7.05 1aifA1 TYR 37 HE2 0.24 0.02 -0.17 -0.04 6.85 6.90 1aifA1 GLN 38 H 0.20 0.72 0.28 -0.55 8.47 9.13 1aifA1 GLN 38 HA -0.23 0.20 1.10 -0.75 4.36 4.67 1aifA1 GLN 38 HB2 -1.21 -0.03 -0.03 -0.04 2.15 0.83 1aifA1 GLN 38 HB3 -0.94 0.05 0.09 -0.04 2.02 1.18 1aifA1 GLN 38 HG2 -0.83 0.00 -0.22 -0.04 2.40 1.31 1aifA1 GLN 38 HG3 -1.33 -0.01 -0.11 -0.04 2.39 0.90 1aifA1 GLN 38 HE21 -0.70 0.03 -0.08 -0.04 6.97 6.18 1aifA1 GLN 38 HE22 -1.58 0.02 -0.07 -0.04 7.69 6.02 1aifA1 GLN 39 H -0.26 0.70 0.25 -0.55 8.47 8.62 1aifA1 GLN 39 HA -0.05 0.18 0.84 -0.75 4.36 4.57 1aifA1 GLN 39 HB2 0.06 -0.05 -0.21 -0.04 2.15 1.91 1aifA1 GLN 39 HB3 0.11 0.11 0.04 -0.04 2.02 2.25 1aifA1 GLN 39 HG2 0.04 -0.05 -0.18 -0.04 2.40 2.18 1aifA1 GLN 39 HG3 -0.01 0.03 -0.72 -0.04 2.39 1.65 1aifA1 GLN 39 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 1aifA1 GLN 39 HE22 0.09 -0.03 -0.08 -0.04 7.69 7.63 1aifA1 LYS 40 H -0.07 0.23 -0.03 -0.55 8.42 8.00 1aifA1 LYS 40 HA -0.10 0.09 0.78 -0.75 4.32 4.33 1aifA1 LYS 40 HB2 -0.06 -0.00 0.03 -0.04 1.87 1.80 1aifA1 LYS 40 HB3 -0.04 0.10 -0.11 -0.04 1.79 1.70 1aifA1 LYS 40 HG2 -0.09 0.04 -0.19 -0.04 1.46 1.18 1aifA1 LYS 40 HG3 -0.17 -0.06 -0.25 -0.04 1.46 0.94 1aifA1 LYS 40 HD2 -0.02 0.00 -0.08 -0.04 1.69 1.54 1aifA1 LYS 40 HD3 -0.02 0.02 -0.10 -0.04 1.68 1.53 1aifA1 LYS 40 HE2 -0.01 -0.05 -0.19 -0.04 2.99 2.70 1aifA1 LYS 40 HE3 -0.05 0.03 -0.20 -0.04 2.99 2.73 1aifA1 SER 41 H -0.04 0.15 0.09 -0.55 8.46 8.12 1aifA1 SER 41 HA -0.00 -0.00 0.29 -0.75 4.49 4.02 1aifA1 SER 41 HB2 0.01 -0.02 0.07 -0.04 3.95 3.98 1aifA1 SER 41 HB3 -0.00 0.04 0.13 -0.04 3.93 4.06 1aifA1 GLU 42 H 0.01 0.10 0.13 -0.55 8.60 8.28 1aifA1 GLU 42 HA 0.01 -0.03 0.37 -0.75 4.29 3.88 1aifA1 GLU 42 HB2 0.00 -0.07 -0.64 -0.04 2.09 1.35 1aifA1 GLU 42 HB3 0.00 0.09 0.21 -0.04 1.99 2.26 1aifA1 GLU 42 HG2 0.01 -0.02 0.11 -0.04 2.34 2.40 1aifA1 GLU 42 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 1aifA1 THR 43 H 0.00 0.20 -0.38 -0.55 8.28 7.55 1aifA1 THR 43 HA 0.01 0.09 0.30 -0.75 4.39 4.04 1aifA1 THR 43 HB 0.02 -0.13 0.14 -0.04 4.32 4.30 1aifA1 THR 43 HG23 0.02 0.02 0.11 -0.04 1.22 1.33 1aifA1 SER 44 H 0.02 0.14 0.09 -0.55 8.46 8.17 1aifA1 SER 44 HA -0.00 0.15 0.55 -0.75 4.49 4.43 1aifA1 SER 44 HB2 0.02 0.09 -0.12 -0.04 3.95 3.89 1aifA1 SER 44 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.84 1aifA1 PRO 45 HA 0.10 -0.01 0.06 -0.51 4.44 4.07 1aifA1 PRO 45 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 1aifA1 PRO 45 HB3 0.05 -0.02 -0.09 -0.04 2.02 1.92 1aifA1 PRO 45 HG2 -0.17 0.04 -0.01 -0.04 2.03 1.85 1aifA1 PRO 45 HG3 -0.07 0.05 -0.02 -0.04 2.03 1.96 1aifA1 PRO 45 HD2 -0.03 0.08 0.09 -0.04 3.68 3.78 1aifA1 PRO 45 HD3 -0.04 0.14 0.17 -0.04 3.65 3.89 1aifA1 LYS 46 H 0.17 0.41 0.12 -0.55 8.42 8.56 1aifA1 LYS 46 HA 0.22 0.17 0.85 -0.75 4.32 4.80 1aifA1 LYS 46 HB2 0.12 0.05 0.11 -0.04 1.87 2.11 1aifA1 LYS 46 HB3 0.12 0.08 0.31 -0.04 1.79 2.26 1aifA1 LYS 46 HG2 0.56 -0.01 -0.11 -0.04 1.46 1.86 1aifA1 LYS 46 HG3 0.24 0.02 0.03 -0.04 1.46 1.71 1aifA1 LYS 46 HD2 0.21 -0.04 -0.02 -0.04 1.69 1.80 1aifA1 LYS 46 HD3 0.31 -0.01 -0.02 -0.04 1.68 1.91 1aifA1 LYS 46 HE2 0.12 0.04 0.01 -0.04 2.99 3.13 1aifA1 LYS 46 HE3 0.08 -0.02 0.00 -0.04 2.99 3.01 1aifA1 PRO 47 HA 0.04 -0.04 0.36 -0.51 4.44 4.30 1aifA1 PRO 47 HB2 0.13 0.01 0.12 -0.04 2.28 2.50 1aifA1 PRO 47 HB3 0.10 0.00 -0.03 -0.04 2.02 2.05 1aifA1 PRO 47 HG2 0.20 0.02 0.05 -0.04 2.03 2.26 1aifA1 PRO 47 HG3 0.53 0.02 -0.00 -0.04 2.03 2.53 1aifA1 PRO 47 HD2 0.21 0.10 0.24 -0.04 3.68 4.18 1aifA1 PRO 47 HD3 0.31 0.40 0.08 -0.04 3.65 4.40 1aifA1 TRP 48 H 0.24 0.29 0.54 -0.55 7.97 8.50 1aifA1 TRP 48 HA -0.02 0.11 0.77 -0.75 4.62 4.72 1aifA1 TRP 48 HB2 0.10 -0.07 0.09 -0.04 3.23 3.32 1aifA1 TRP 48 HB3 0.06 -0.03 0.03 -0.04 3.23 3.25 1aifA1 TRP 48 HD1 -0.32 -0.02 -0.13 -0.04 7.22 6.71 1aifA1 TRP 48 HE1 -1.97 -0.03 -0.06 -0.04 10.20 8.10 1aifA1 TRP 48 HE3 0.01 0.12 -0.24 -0.04 7.59 7.45 1aifA1 TRP 48 HZ2 -0.17 -0.02 -0.01 -0.04 7.44 7.19 1aifA1 TRP 48 HZ3 0.01 0.01 -0.07 -0.04 7.13 7.03 1aifA1 TRP 48 HH2 0.01 0.01 -0.04 -0.04 7.19 7.12 1aifA1 ILE 49 H 0.28 0.67 0.36 -0.55 8.25 9.01 1aifA1 ILE 49 HA -0.05 0.20 1.11 -0.75 4.18 4.69 1aifA1 ILE 49 HB 0.31 -0.11 0.05 -0.04 1.89 2.10 1aifA1 ILE 49 HG12 -0.12 0.11 -0.15 -0.04 1.49 1.29 1aifA1 ILE 49 HG13 -0.12 -0.10 -0.59 -0.04 1.21 0.36 1aifA1 ILE 49 HG23 0.10 0.19 -0.29 -0.04 0.93 0.88 1aifA1 ILE 49 HD13 -0.06 -0.02 -0.21 -0.04 0.88 0.55 1aifA1 TYR 50 H -0.27 0.38 0.03 -0.55 8.29 7.88 1aifA1 TYR 50 HA -0.34 0.18 0.91 -0.75 4.56 4.56 1aifA1 TYR 50 HB2 -0.44 -0.05 0.03 -0.04 3.06 2.55 1aifA1 TYR 50 HB3 -0.46 0.02 -0.10 -0.04 2.98 2.39 1aifA1 TYR 50 HD2 -0.13 -0.00 -0.27 -0.04 7.15 6.71 1aifA1 TYR 50 HE2 -0.09 -0.07 -0.08 -0.04 6.85 6.58 1aifA1 GLY 51 H 0.12 0.13 0.05 -0.55 8.43 8.18 1aifA1 GLY 51 HA2 0.14 0.04 0.27 -0.51 4.01 3.95 1aifA1 GLY 51 HA3 0.05 -0.01 0.73 -0.51 4.01 4.27 1aifA1 THR 52 H 0.11 0.04 0.07 -0.55 8.28 7.95 1aifA1 THR 52 HA 0.29 0.40 0.79 -0.75 4.39 5.12 1aifA1 THR 52 HB 0.15 0.00 -0.06 -0.04 4.32 4.37 1aifA1 THR 52 HG23 0.42 0.01 -0.01 -0.04 1.22 1.59 1aifA1 SER 53 H 0.03 -0.15 0.10 -0.55 8.46 7.89 1aifA1 SER 53 HA 0.01 0.20 0.65 -0.75 4.49 4.60 1aifA1 SER 53 HB2 -0.02 0.07 0.19 -0.04 3.95 4.15 1aifA1 SER 53 HB3 0.02 -0.01 -0.15 -0.04 3.93 3.74 1aifA1 ASN 54 H -0.11 0.13 0.22 -0.55 8.53 8.23 1aifA1 ASN 54 HA -0.26 0.11 0.84 -0.75 4.76 4.70 1aifA1 ASN 54 HB2 -0.55 0.37 0.05 -0.04 2.88 2.71 1aifA1 ASN 54 HB3 -1.21 0.04 0.00 -0.04 2.79 1.58 1aifA1 ASN 54 HD21 -0.03 0.00 0.01 -0.04 7.03 6.97 1aifA1 ASN 54 HD22 -0.06 -0.14 0.10 -0.04 7.74 7.59 1aifA1 LEU 55 H -0.31 0.13 0.20 -0.55 8.37 7.85 1aifA1 LEU 55 HA -0.28 0.14 0.80 -0.75 4.35 4.25 1aifA1 LEU 55 HB2 -0.21 -0.07 0.03 -0.04 1.64 1.35 1aifA1 LEU 55 HB3 -0.30 0.08 -0.01 -0.04 1.64 1.37 1aifA1 LEU 55 HG -0.14 -0.00 -0.03 -0.04 1.64 1.42 1aifA1 LEU 55 HD13 -0.11 0.04 -0.08 -0.04 0.93 0.73 1aifA1 LEU 55 HD23 -0.18 0.03 -0.16 -0.04 0.89 0.54 1aifA1 ALA 56 H -0.27 0.62 0.30 -0.55 8.40 8.49 1aifA1 ALA 56 HA 0.30 0.06 0.70 -0.75 4.34 4.65 1aifA1 ALA 56 HB3 0.06 -0.00 0.02 -0.04 1.41 1.44 1aifA1 SER 57 H 0.06 0.09 0.12 -0.55 8.46 8.18 1aifA1 SER 57 HA -0.04 -0.02 0.43 -0.75 4.49 4.12 1aifA1 SER 57 HB2 0.00 -0.02 0.18 -0.04 3.95 4.07 1aifA1 SER 57 HB3 -0.01 0.03 0.16 -0.04 3.93 4.06 1aifA1 GLY 58 H -0.10 0.11 0.19 -0.55 8.43 8.08 1aifA1 GLY 58 HA2 -0.07 -0.07 0.29 -0.51 4.01 3.64 1aifA1 GLY 58 HA3 -0.10 0.20 0.73 -0.51 4.01 4.33 1aifA1 VAL 59 H -0.39 0.62 -0.13 -0.55 8.24 7.79 1aifA1 VAL 59 HA -0.93 0.02 0.29 -0.75 4.13 2.75 1aifA1 VAL 59 HB -0.49 -0.06 0.08 -0.04 2.12 1.62 1aifA1 VAL 59 HG13 -1.03 0.03 -0.06 -0.04 0.97 -0.13 1aifA1 VAL 59 HG23 -1.22 0.06 0.13 -0.04 0.95 -0.12 1aifA1 PRO 60 HA 0.01 0.07 0.63 -0.51 4.44 4.64 1aifA1 PRO 60 HB2 0.18 -0.12 0.04 -0.04 2.28 2.34 1aifA1 PRO 60 HB3 0.11 0.06 0.15 -0.04 2.02 2.30 1aifA1 PRO 60 HG2 0.75 -0.03 0.09 -0.04 2.03 2.80 1aifA1 PRO 60 HG3 0.33 0.03 0.06 -0.04 2.03 2.42 1aifA1 PRO 60 HD2 -0.07 0.04 0.20 -0.04 3.68 3.81 1aifA1 PRO 60 HD3 0.04 0.24 0.16 -0.04 3.65 4.06 1aifA1 VAL 61 H 0.01 0.14 0.17 -0.55 8.24 8.01 1aifA1 VAL 61 HA 0.01 0.21 0.55 -0.75 4.13 4.15 1aifA1 VAL 61 HB -0.02 0.02 0.25 -0.04 2.12 2.33 1aifA1 VAL 61 HG13 -0.04 0.03 0.07 -0.04 0.97 0.99 1aifA1 VAL 61 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.95 1aifA1 ARG 62 H 0.07 0.12 -0.66 -0.55 8.46 7.44 1aifA1 ARG 62 HA -0.05 0.17 0.78 -0.75 4.34 4.49 1aifA1 ARG 62 HB2 -0.13 -0.14 0.15 -0.04 1.90 1.75 1aifA1 ARG 62 HB3 -0.05 0.01 0.03 -0.04 1.80 1.74 1aifA1 ARG 62 HG2 -0.02 -0.02 -0.14 -0.04 1.67 1.45 1aifA1 ARG 62 HG3 -0.48 0.01 -0.46 -0.04 1.67 0.70 1aifA1 ARG 62 HD2 -0.27 0.00 -0.13 -0.04 3.22 2.78 1aifA1 ARG 62 HD3 -0.11 0.03 -0.02 -0.04 3.22 3.08 1aifA1 PHE 63 H 0.19 0.26 -0.06 -0.55 8.34 8.18 1aifA1 PHE 63 HA -0.04 0.13 0.91 -0.75 4.62 4.86 1aifA1 PHE 63 HB2 -0.08 0.30 0.13 -0.04 3.15 3.46 1aifA1 PHE 63 HB3 -0.05 -0.02 -0.10 -0.04 3.06 2.84 1aifA1 PHE 63 HD2 0.02 0.09 -0.03 -0.04 7.28 7.32 1aifA1 PHE 63 HE2 0.12 -0.01 -0.07 -0.04 7.38 7.38 1aifA1 PHE 63 HZ 0.30 -0.01 -0.04 -0.04 7.32 7.53 1aifA1 SER 64 H 0.08 0.36 0.26 -0.55 8.46 8.61 1aifA1 SER 64 HA -0.01 0.11 0.81 -0.75 4.49 4.65 1aifA1 SER 64 HB2 -0.04 0.02 -0.07 -0.04 3.95 3.82 1aifA1 SER 64 HB3 -0.03 -0.00 -0.13 -0.04 3.93 3.73 1aifA1 GLY 65 H -0.03 0.23 0.19 -0.55 8.43 8.27 1aifA1 GLY 65 HA2 -0.06 0.26 1.03 -0.51 4.01 4.74 1aifA1 GLY 65 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 1aifA1 SER 66 H 0.09 0.40 0.32 -0.55 8.46 8.72 1aifA1 SER 66 HA 0.04 0.05 0.43 -0.75 4.49 4.26 1aifA1 SER 66 HB2 -0.01 -0.06 0.11 -0.04 3.95 3.95 1aifA1 SER 66 HB3 -0.00 0.15 -0.24 -0.04 3.93 3.80 1aifA1 GLY 67 H -0.05 0.32 0.26 -0.55 8.43 8.41 1aifA1 GLY 67 HA2 -0.16 0.14 0.47 -0.51 4.01 3.94 1aifA1 GLY 67 HA3 -0.42 0.07 0.47 -0.51 4.01 3.61 1aifA1 SER 68 H -0.34 0.37 -0.01 -0.55 8.46 7.94 1aifA1 SER 68 HA -0.16 -0.05 0.42 -0.75 4.49 3.95 1aifA1 SER 68 HB2 -0.04 -0.02 0.10 -0.04 3.95 3.95 1aifA1 SER 68 HB3 -0.07 0.14 0.05 -0.04 3.93 4.01 1aifA1 GLY 69 H -0.00 0.14 0.13 -0.55 8.43 8.16 1aifA1 GLY 69 HA2 0.03 0.09 0.34 -0.51 4.01 3.96 1aifA1 GLY 69 HA3 -0.01 0.18 0.99 -0.51 4.01 4.66 1aifA1 THR 70 H 0.03 0.16 0.16 -0.55 8.28 8.08 1aifA1 THR 70 HA 0.18 0.17 0.94 -0.75 4.39 4.93 1aifA1 THR 70 HB 0.07 0.14 0.03 -0.04 4.32 4.51 1aifA1 THR 70 HG23 0.05 0.00 -0.27 -0.04 1.22 0.96 1aifA1 SER 71 H -0.00 0.09 0.00 -0.55 8.46 8.01 1aifA1 SER 71 HA 0.19 0.40 1.40 -0.75 4.49 5.72 1aifA1 SER 71 HB2 0.02 -0.07 0.12 -0.04 3.95 3.98 1aifA1 SER 71 HB3 0.05 0.04 -0.03 -0.04 3.93 3.95 1aifA1 TYR 72 H 0.47 0.87 0.39 -0.55 8.29 9.47 1aifA1 TYR 72 HA 0.13 0.12 0.89 -0.75 4.56 4.95 1aifA1 TYR 72 HB2 0.19 -0.02 0.03 -0.04 3.06 3.22 1aifA1 TYR 72 HB3 0.33 0.09 -0.03 -0.04 2.98 3.32 1aifA1 TYR 72 HD2 0.10 0.11 -0.17 -0.04 7.15 7.15 1aifA1 TYR 72 HE2 0.04 0.04 -0.15 -0.04 6.85 6.75 1aifA1 SER 73 H 0.19 0.66 0.38 -0.55 8.46 9.14 1aifA1 SER 73 HA 0.26 0.22 1.11 -0.75 4.49 5.33 1aifA1 SER 73 HB2 0.04 0.03 -0.05 -0.04 3.95 3.92 1aifA1 SER 73 HB3 0.07 -0.07 -0.12 -0.04 3.93 3.78 1aifA1 LEU 74 H -0.15 0.57 0.31 -0.55 8.37 8.55 1aifA1 LEU 74 HA -0.34 0.22 0.86 -0.75 4.35 4.34 1aifA1 LEU 74 HB2 -1.68 -0.01 -0.12 -0.04 1.64 -0.21 1aifA1 LEU 74 HB3 -0.65 -0.08 0.06 -0.04 1.64 0.92 1aifA1 LEU 74 HG -0.44 0.02 -0.07 -0.04 1.64 1.11 1aifA1 LEU 74 HD13 -0.82 -0.02 -0.14 -0.04 0.93 -0.08 1aifA1 LEU 74 HD23 -0.14 0.00 -0.31 -0.04 0.89 0.40 1aifA1 THR 75 H -0.12 0.58 0.33 -0.55 8.28 8.52 1aifA1 THR 75 HA -0.12 0.41 1.12 -0.75 4.39 5.05 1aifA1 THR 75 HB -0.07 -0.04 -0.01 -0.04 4.32 4.17 1aifA1 THR 75 HG23 -0.07 0.01 -0.29 -0.04 1.22 0.82 1aifA1 ILE 76 H -0.15 0.57 0.29 -0.55 8.25 8.41 1aifA1 ILE 76 HA -0.36 0.17 0.93 -0.75 4.18 4.16 1aifA1 ILE 76 HB -0.21 -0.16 0.10 -0.04 1.89 1.58 1aifA1 ILE 76 HG12 -0.45 0.03 -0.12 -0.04 1.49 0.91 1aifA1 ILE 76 HG13 -0.20 -0.00 -0.12 -0.04 1.21 0.85 1aifA1 ILE 76 HG23 -0.50 -0.02 -0.38 -0.04 0.93 -0.01 1aifA1 ILE 76 HD13 -0.14 -0.01 -0.08 -0.04 0.88 0.61 1aifA1 SER 77 H -0.19 0.78 0.22 -0.55 8.46 8.73 1aifA1 SER 77 HA -0.09 -0.00 0.31 -0.75 4.49 3.96 1aifA1 SER 77 HB2 -0.11 -0.15 0.26 -0.04 3.95 3.91 1aifA1 SER 77 HB3 -0.07 -0.00 0.05 -0.04 3.93 3.87 1aifA1 SER 78 H -0.12 0.07 -0.05 -0.55 8.46 7.81 1aifA1 SER 78 HA -0.07 0.47 0.74 -0.75 4.49 4.88 1aifA1 SER 78 HB2 -0.05 -0.00 0.04 -0.04 3.95 3.89 1aifA1 SER 78 HB3 -0.05 0.09 0.03 -0.04 3.93 3.96 1aifA1 MET 79 H -0.08 0.94 0.04 -0.55 8.47 8.83 1aifA1 MET 79 HA -0.11 -0.04 0.39 -0.75 4.52 4.00 1aifA1 MET 79 HB2 -0.06 0.00 -0.03 -0.04 2.15 2.02 1aifA1 MET 79 HB3 -0.04 -0.16 0.15 -0.04 2.03 1.93 1aifA1 MET 79 HG2 -0.01 0.07 -0.30 -0.04 2.63 2.34 1aifA1 MET 79 HG3 -0.02 0.08 -0.33 -0.04 2.56 2.24 1aifA1 MET 79 HE3 0.03 0.04 -0.27 -0.04 2.10 1.86 1aifA1 GLU 80 H -0.03 0.11 0.18 -0.55 8.60 8.31 1aifA1 GLU 80 HA -0.01 0.18 0.63 -0.75 4.29 4.33 1aifA1 GLU 80 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 1aifA1 GLU 80 HB3 0.01 -0.12 0.19 -0.04 1.99 2.02 1aifA1 GLU 80 HG2 -0.04 0.32 -0.46 -0.04 2.34 2.12 1aifA1 GLU 80 HG3 -0.01 -0.04 -0.03 -0.04 2.34 2.21 1aifA1 ALA 81 H 0.01 0.20 0.13 -0.55 8.40 8.19 1aifA1 ALA 81 HA 0.01 0.18 0.41 -0.75 4.34 4.18 1aifA1 ALA 81 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 1aifA1 GLU 82 H 0.06 0.09 -0.16 -0.55 8.60 8.05 1aifA1 GLU 82 HA 0.05 0.27 0.89 -0.75 4.29 4.74 1aifA1 GLU 82 HB2 0.09 0.05 0.14 -0.04 2.09 2.34 1aifA1 GLU 82 HB3 0.06 0.05 0.01 -0.04 1.99 2.06 1aifA1 GLU 82 HG2 0.16 0.01 -0.10 -0.04 2.34 2.37 1aifA1 GLU 82 HG3 0.12 0.05 0.00 -0.04 2.34 2.47 1aifA1 ASP 83 H 0.09 0.28 -0.45 -0.55 8.40 7.77 1aifA1 ASP 83 HA 0.30 0.21 0.78 -0.75 4.63 5.16 1aifA1 ASP 83 HB2 0.09 0.14 -0.00 -0.04 2.71 2.90 1aifA1 ASP 83 HB3 0.23 0.00 0.06 -0.04 2.70 2.95 1aifA1 ALA 84 H 0.05 0.14 -0.39 -0.55 8.40 7.65 1aifA1 ALA 84 HA 0.06 0.04 0.09 -0.75 4.34 3.78 1aifA1 ALA 84 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1aifA1 ALA 85 H -0.07 0.30 -0.76 -0.55 8.40 7.32 1aifA1 ALA 85 HA -0.16 0.07 0.29 -0.75 4.34 3.78 1aifA1 ALA 85 HB3 -0.57 0.00 -0.17 -0.04 1.41 0.62 1aifA1 THR 86 H -0.33 0.51 0.27 -0.55 8.28 8.19 1aifA1 THR 86 HA -0.15 0.17 0.92 -0.75 4.39 4.57 1aifA1 THR 86 HB -0.12 0.01 0.22 -0.04 4.32 4.39 1aifA1 THR 86 HG23 -0.39 -0.01 -0.25 -0.04 1.22 0.53 1aifA1 TYR 87 H 0.05 0.71 0.29 -0.55 8.29 8.80 1aifA1 TYR 87 HA 0.08 0.18 1.01 -0.75 4.56 5.07 1aifA1 TYR 87 HB2 0.11 -0.03 0.07 -0.04 3.06 3.17 1aifA1 TYR 87 HB3 0.26 0.01 0.01 -0.04 2.98 3.22 1aifA1 TYR 87 HD2 -0.13 0.06 -0.10 -0.04 7.15 6.93 1aifA1 TYR 87 HE2 -0.43 0.07 -0.09 -0.04 6.85 6.36 1aifA1 TYR 88 H 0.52 0.68 0.34 -0.55 8.29 9.28 1aifA1 TYR 88 HA 0.15 -0.03 0.78 -0.75 4.56 4.70 1aifA1 TYR 88 HB2 0.19 -0.04 0.00 -0.04 3.06 3.18 1aifA1 TYR 88 HB3 0.14 0.04 -0.06 -0.04 2.98 3.06 1aifA1 TYR 88 HD2 0.03 0.01 -0.32 -0.04 7.15 6.82 1aifA1 TYR 88 HE2 -0.04 0.08 -0.15 -0.04 6.85 6.70 1aifA1 CYS 89 H -0.10 0.02 0.18 -0.55 8.50 8.04 1aifA1 CYS 89 HA -0.51 0.28 1.13 -0.75 4.58 4.71 1aifA1 CYS 89 HB2 -0.84 0.06 0.04 -0.04 2.97 2.19 1aifA1 CYS 89 HB3 -2.17 0.06 -0.01 -0.04 2.97 0.81 1aifA1 GLN 90 H -0.38 0.65 0.35 -0.55 8.47 8.54 1aifA1 GLN 90 HA -0.62 0.22 1.05 -0.75 4.36 4.26 1aifA1 GLN 90 HB2 -0.31 -0.02 -0.38 -0.04 2.15 1.39 1aifA1 GLN 90 HB3 -0.22 -0.06 -0.11 -0.04 2.02 1.59 1aifA1 GLN 90 HG2 -1.63 0.01 -0.17 -0.04 2.40 0.57 1aifA1 GLN 90 HG3 -3.13 0.05 -0.15 -0.04 2.39 -0.88 1aifA1 GLN 90 HE21 -1.66 -0.02 -0.13 -0.04 6.97 5.11 1aifA1 GLN 90 HE22 -1.83 0.05 -0.19 -0.04 7.69 5.68 1aifA1 GLN 91 H -0.77 0.58 0.31 -0.55 8.47 8.05 1aifA1 GLN 91 HA -0.35 0.22 0.73 -0.75 4.36 4.20 1aifA1 GLN 91 HB2 -0.29 -0.02 0.05 -0.04 2.15 1.84 1aifA1 GLN 91 HB3 -0.34 -0.05 0.38 -0.04 2.02 1.97 1aifA1 GLN 91 HG2 -0.14 -0.04 0.01 -0.04 2.40 2.19 1aifA1 GLN 91 HG3 -0.13 0.00 0.01 -0.04 2.39 2.23 1aifA1 GLN 91 HE21 -0.02 0.63 0.25 -0.04 6.97 7.79 1aifA1 GLN 91 HE22 -0.13 -0.24 0.30 -0.04 7.69 7.57 1aifA1 TRP 92 H -0.17 0.63 0.28 -0.55 7.97 8.17 1aifA1 TRP 92 HA -0.67 0.17 0.84 -0.75 4.62 4.21 1aifA1 TRP 92 HB2 -0.46 0.02 0.13 -0.04 3.23 2.88 1aifA1 TRP 92 HB3 -0.74 -0.00 0.16 -0.04 3.23 2.61 1aifA1 TRP 92 HD1 -1.20 0.05 -0.11 -0.04 7.22 5.92 1aifA1 TRP 92 HE1 -0.13 -0.02 -0.13 -0.04 10.20 9.88 1aifA1 TRP 92 HE3 -2.31 0.00 -0.02 -0.04 7.59 5.22 1aifA1 TRP 92 HZ2 -0.00 -0.00 -0.11 -0.04 7.44 7.28 1aifA1 TRP 92 HZ3 -0.15 -0.01 -0.03 -0.04 7.13 6.89 1aifA1 TRP 92 HH2 -0.06 0.01 -0.07 -0.04 7.19 7.03 1aifA1 ASN 93 H 0.01 0.06 -0.25 -0.55 8.53 7.79 1aifA1 ASN 93 HA 0.08 0.10 0.59 -0.75 4.76 4.77 1aifA1 ASN 93 HB2 -0.01 -0.03 0.10 -0.04 2.88 2.90 1aifA1 ASN 93 HB3 0.03 -0.04 0.13 -0.04 2.79 2.86 1aifA1 ASN 93 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.99 1aifA1 ASN 93 HD22 0.04 0.05 -0.15 -0.04 7.74 7.64 1aifA1 SER 94 H 0.06 0.16 0.03 -0.55 8.46 8.16 1aifA1 SER 94 HA 0.15 0.16 0.84 -0.75 4.49 4.89 1aifA1 SER 94 HB2 0.06 -0.07 -0.11 -0.04 3.95 3.79 1aifA1 SER 94 HB3 0.04 0.02 -0.04 -0.04 3.93 3.90 1aifA1 TYR 95 H 0.38 0.10 0.06 -0.55 8.29 8.28 1aifA1 TYR 95 HA -0.47 -0.07 0.38 -0.75 4.56 3.65 1aifA1 TYR 95 HB2 -0.13 0.01 0.07 -0.04 3.06 2.97 1aifA1 TYR 95 HB3 -0.21 0.02 0.03 -0.04 2.98 2.78 1aifA1 TYR 95 HD2 -0.16 -0.03 0.05 -0.04 7.15 6.98 1aifA1 TYR 95 HE2 0.01 0.02 -0.00 -0.04 6.85 6.83 1aifA1 PRO 96 HA -0.22 -0.05 0.41 -0.51 4.44 4.07 1aifA1 PRO 96 HB2 -0.06 0.11 0.02 -0.04 2.28 2.31 1aifA1 PRO 96 HB3 -0.03 0.00 0.09 -0.04 2.02 2.03 1aifA1 PRO 96 HG2 -0.05 -0.00 -0.01 -0.04 2.03 1.93 1aifA1 PRO 96 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 1aifA1 PRO 96 HD2 -0.03 0.06 0.11 -0.04 3.68 3.78 1aifA1 PRO 96 HD3 -0.01 0.12 0.29 -0.04 3.65 4.00 1aifA1 TYR 97 H -0.40 0.05 0.16 -0.55 8.29 7.55 1aifA1 TYR 97 HA -0.37 0.30 0.78 -0.75 4.56 4.51 1aifA1 TYR 97 HB2 -0.33 -0.07 0.19 -0.04 3.06 2.80 1aifA1 TYR 97 HB3 -0.97 0.04 0.05 -0.04 2.98 2.06 1aifA1 TYR 97 HD2 -0.10 0.10 -0.01 -0.04 7.15 7.10 1aifA1 TYR 97 HE2 -0.06 0.04 -0.28 -0.04 6.85 6.50 1aifA1 THR 98 H -0.26 0.17 0.33 -0.55 8.28 7.98 1aifA1 THR 98 HA 0.02 0.20 1.03 -0.75 4.39 4.89 1aifA1 THR 98 HB -0.05 -0.01 0.16 -0.04 4.32 4.38 1aifA1 THR 98 HG23 -0.04 0.05 -0.03 -0.04 1.22 1.17 1aifA1 PHE 99 H 0.16 0.22 0.23 -0.55 8.34 8.40 1aifA1 PHE 99 HA -0.21 0.22 1.15 -0.75 4.62 5.02 1aifA1 PHE 99 HB2 -0.18 0.01 -0.01 -0.04 3.15 2.94 1aifA1 PHE 99 HB3 -0.17 0.02 0.07 -0.04 3.06 2.93 1aifA1 PHE 99 HD2 -0.24 -0.04 -0.17 -0.04 7.28 6.80 1aifA1 PHE 99 HE2 -0.40 0.02 -0.15 -0.04 7.38 6.80 1aifA1 PHE 99 HZ -0.41 -0.01 -0.12 -0.04 7.32 6.74 1aifA1 GLY 100 H 0.08 0.42 0.28 -0.55 8.43 8.67 1aifA1 GLY 100 HA2 0.01 0.18 0.24 -0.51 4.01 3.94 1aifA1 GLY 100 HA3 0.03 -0.15 0.34 -0.51 4.01 3.72 1aifA1 GLY 101 H 0.04 0.01 0.20 -0.55 8.43 8.13 1aifA1 GLY 101 HA2 0.09 0.13 0.58 -0.51 4.01 4.30 1aifA1 GLY 101 HA3 0.02 -0.00 0.40 -0.51 4.01 3.91 1aifA1 GLY 102 H 0.07 -0.23 -0.28 -0.55 8.43 7.45 1aifA1 GLY 102 HA2 -0.15 -0.04 0.59 -0.51 4.01 3.91 1aifA1 GLY 102 HA3 -1.11 0.13 0.47 -0.51 4.01 2.99 1aifA1 THR 103 H 0.03 0.20 0.23 -0.55 8.28 8.20 1aifA1 THR 103 HA -0.11 0.24 0.79 -0.75 4.39 4.56 1aifA1 THR 103 HB 0.15 -0.14 0.08 -0.04 4.32 4.36 1aifA1 THR 103 HG23 0.03 0.06 -0.21 -0.04 1.22 1.06 1aifA1 LYS 104 H -0.12 0.88 0.41 -0.55 8.42 9.05 1aifA1 LYS 104 HA -0.02 0.13 1.24 -0.75 4.32 4.92 1aifA1 LYS 104 HB2 0.01 -0.00 0.12 -0.04 1.87 1.95 1aifA1 LYS 104 HB3 0.20 -0.05 0.29 -0.04 1.79 2.18 1aifA1 LYS 104 HG2 0.11 0.17 -0.40 -0.04 1.46 1.29 1aifA1 LYS 104 HG3 0.04 0.03 0.06 -0.04 1.46 1.54 1aifA1 LYS 104 HD2 0.25 -0.09 -0.02 -0.04 1.69 1.79 1aifA1 LYS 104 HD3 0.11 -0.00 -0.02 -0.04 1.68 1.72 1aifA1 LYS 104 HE2 0.09 -0.07 0.01 -0.04 2.99 2.98 1aifA1 LYS 104 HE3 0.07 0.01 0.02 -0.04 2.99 3.05 1aifA1 LEU 105 H 0.10 0.52 0.23 -0.55 8.37 8.67 1aifA1 LEU 105 HA 0.10 -0.02 0.61 -0.75 4.35 4.29 1aifA1 LEU 105 HB2 0.25 -0.02 -0.04 -0.04 1.64 1.79 1aifA1 LEU 105 HB3 0.15 0.06 -0.16 -0.04 1.64 1.64 1aifA1 LEU 105 HG 0.07 -0.01 -0.14 -0.04 1.64 1.51 1aifA1 LEU 105 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 1aifA1 LEU 105 HD23 0.07 -0.01 -0.18 -0.04 0.89 0.73 1aifA1 GLU 106 H 0.08 0.18 0.07 -0.55 8.60 8.39 1aifA1 GLU 106 HA 0.06 0.16 0.49 -0.75 4.29 4.25 1aifA1 GLU 106 HB2 0.10 -0.06 0.15 -0.04 2.09 2.25 1aifA1 GLU 106 HB3 0.11 0.12 -0.10 -0.04 1.99 2.08 1aifA1 GLU 106 HG2 0.11 0.24 0.09 -0.04 2.34 2.74 1aifA1 GLU 106 HG3 0.10 -0.14 -0.12 -0.04 2.34 2.14 1aifA1 ILE 107 H 0.04 0.21 0.15 -0.55 8.25 8.09 1aifA1 ILE 107 HA 0.03 0.18 0.95 -0.75 4.18 4.59 1aifA1 ILE 107 HB 0.01 -0.05 -0.10 -0.04 1.89 1.71 1aifA1 ILE 107 HG12 -0.02 -0.03 -0.15 -0.04 1.49 1.25 1aifA1 ILE 107 HG13 -0.01 0.17 -0.09 -0.04 1.21 1.24 1aifA1 ILE 107 HG23 -0.02 0.00 0.06 -0.04 0.93 0.93 1aifA1 ILE 107 HD13 -0.00 -0.03 -0.31 -0.04 0.88 0.49 1aifA1 LYS 108 H 0.03 0.52 0.06 -0.55 8.42 8.48 1aifA1 LYS 108 HA 0.13 0.01 0.43 -0.75 4.32 4.13 1aifA1 LYS 108 HB2 0.03 -0.05 -0.37 -0.04 1.87 1.45 1aifA1 LYS 108 HB3 0.04 0.04 -0.20 -0.04 1.79 1.64 1aifA1 LYS 108 HG2 0.14 0.02 -0.07 -0.04 1.46 1.51 1aifA1 LYS 108 HG3 0.08 -0.10 -0.23 -0.04 1.46 1.16 1aifA1 LYS 108 HD2 0.04 -0.02 -0.15 -0.04 1.69 1.53 1aifA1 LYS 108 HD3 0.06 0.03 -0.09 -0.04 1.68 1.64 1aifA1 LYS 108 HE2 0.07 -0.02 -0.06 -0.04 2.99 2.94 1aifA1 LYS 108 HE3 0.05 0.02 -0.05 -0.04 2.99 2.97 1aifA1 ARG 109 H -0.13 0.13 0.18 -0.55 8.46 8.08 1aifA1 ARG 109 HA -0.22 0.17 0.89 -0.75 4.34 4.43 1aifA1 ARG 109 HB2 -0.85 0.02 0.02 -0.04 1.90 1.05 1aifA1 ARG 109 HB3 -1.11 0.10 -0.13 -0.04 1.80 0.62 1aifA1 ARG 109 HG2 -0.24 -0.11 0.09 -0.04 1.67 1.37 1aifA1 ARG 109 HG3 -0.21 0.01 -0.11 -0.04 1.67 1.31 1aifA1 ARG 109 HD2 -0.16 0.20 0.07 -0.04 3.22 3.29 1aifA1 ARG 109 HD3 -0.26 0.37 0.10 -0.04 3.22 3.39 1aifA1 ALA 110 H -0.21 0.17 0.14 -0.55 8.40 7.95 1aifA1 ALA 110 HA 0.02 0.02 0.64 -0.75 4.34 4.26 1aifA1 ALA 110 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1aifA1 ASP 111 H 0.18 0.04 0.15 -0.55 8.40 8.22 1aifA1 ASP 111 HA 0.55 0.07 0.19 -0.75 4.63 4.69 1aifA1 ASP 111 HB2 0.12 -0.05 0.08 -0.04 2.71 2.82 1aifA1 ASP 111 HB3 0.15 0.02 -0.02 -0.04 2.70 2.81 1aifA1 ALA 112 H 0.41 0.56 0.26 -0.55 8.40 9.09 1aifA1 ALA 112 HA 0.16 0.01 0.78 -0.75 4.34 4.53 1aifA1 ALA 112 HB3 0.12 0.06 -0.07 -0.04 1.41 1.48 1aifA1 ALA 113 H 0.13 0.12 0.15 -0.55 8.40 8.26 1aifA1 ALA 113 HA 0.05 0.02 0.54 -0.75 4.34 4.20 1aifA1 ALA 113 HB3 0.08 0.03 0.14 -0.04 1.41 1.61 1aifA1 PRO 114 HA 0.10 0.30 0.23 -0.51 4.44 4.56 1aifA1 PRO 114 HB2 -0.01 -0.07 -0.30 -0.04 2.28 1.86 1aifA1 PRO 114 HB3 0.05 -0.03 -0.15 -0.04 2.02 1.86 1aifA1 PRO 114 HG2 -0.08 -0.02 -0.09 -0.04 2.03 1.81 1aifA1 PRO 114 HG3 -0.24 0.01 -0.08 -0.04 2.03 1.68 1aifA1 PRO 114 HD2 -0.06 0.08 0.19 -0.04 3.68 3.85 1aifA1 PRO 114 HD3 -0.41 0.14 0.19 -0.04 3.65 3.53 1aifA1 THR 115 H 0.08 0.56 0.17 -0.55 8.28 8.54 1aifA1 THR 115 HA 0.02 0.16 0.85 -0.75 4.39 4.67 1aifA1 THR 115 HB 0.06 -0.05 0.19 -0.04 4.32 4.48 1aifA1 THR 115 HG23 0.05 -0.01 -0.02 -0.04 1.22 1.20 1aifA1 VAL 116 H -0.01 0.20 -0.02 -0.55 8.24 7.86 1aifA1 VAL 116 HA 0.00 0.13 0.56 -0.75 4.13 4.07 1aifA1 VAL 116 HB -0.04 -0.07 0.05 -0.04 2.12 2.01 1aifA1 VAL 116 HG13 -0.09 0.02 -0.09 -0.04 0.97 0.77 1aifA1 VAL 116 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 1aifA1 SER 117 H 0.03 0.54 0.29 -0.55 8.46 8.77 1aifA1 SER 117 HA -0.05 0.03 0.66 -0.75 4.49 4.37 1aifA1 SER 117 HB2 0.14 0.14 -0.42 -0.04 3.95 3.77 1aifA1 SER 117 HB3 0.31 -0.11 0.02 -0.04 3.93 4.11 1aifA1 ILE 118 H -0.19 0.15 0.01 -0.55 8.25 7.68 1aifA1 ILE 118 HA 0.09 0.28 1.06 -0.75 4.18 4.86 1aifA1 ILE 118 HB -0.09 0.05 -0.21 -0.04 1.89 1.60 1aifA1 ILE 118 HG12 -0.05 -0.06 -0.30 -0.04 1.49 1.03 1aifA1 ILE 118 HG13 0.21 0.10 -0.43 -0.04 1.21 1.06 1aifA1 ILE 118 HG23 -0.05 -0.01 -0.29 -0.04 0.93 0.54 1aifA1 ILE 118 HD13 0.26 -0.02 -0.16 -0.04 0.88 0.92 1aifA1 PHE 119 H 0.52 0.35 0.18 -0.55 8.34 8.83 1aifA1 PHE 119 HA -0.21 0.06 0.54 -0.75 4.62 4.25 1aifA1 PHE 119 HB2 -0.23 -0.00 0.17 -0.04 3.15 3.05 1aifA1 PHE 119 HB3 -0.18 0.05 0.13 -0.04 3.06 3.02 1aifA1 PHE 119 HD2 -0.21 0.07 0.07 -0.04 7.28 7.17 1aifA1 PHE 119 HE2 -0.13 -0.02 -0.05 -0.04 7.38 7.14 1aifA1 PHE 119 HZ -0.05 0.01 -0.03 -0.04 7.32 7.20 1aifA1 PRO 120 HA -0.40 0.08 0.68 -0.51 4.44 4.29 1aifA1 PRO 120 HB2 -0.19 0.03 0.09 -0.04 2.28 2.16 1aifA1 PRO 120 HB3 -2.19 0.03 0.08 -0.04 2.02 -0.09 1aifA1 PRO 120 HG2 -0.17 0.07 0.06 -0.04 2.03 1.94 1aifA1 PRO 120 HG3 -0.30 -0.06 0.06 -0.04 2.03 1.68 1aifA1 PRO 120 HD2 -0.25 0.02 0.26 -0.04 3.68 3.67 1aifA1 PRO 120 HD3 -0.59 0.25 0.12 -0.04 3.65 3.38 1aifA1 PRO 121 HA -0.06 0.09 0.34 -0.51 4.44 4.30 1aifA1 PRO 121 HB2 0.08 0.02 -0.18 -0.04 2.28 2.16 1aifA1 PRO 121 HB3 -0.04 -0.05 -0.00 -0.04 2.02 1.89 1aifA1 PRO 121 HG2 -0.51 0.08 -0.11 -0.04 2.03 1.46 1aifA1 PRO 121 HG3 -0.26 -0.05 -0.29 -0.04 2.03 1.38 1aifA1 PRO 121 HD2 0.11 0.11 0.08 -0.04 3.68 3.94 1aifA1 PRO 121 HD3 -0.06 0.12 0.07 -0.04 3.65 3.74 1aifA1 SER 122 H -0.02 0.09 0.15 -0.55 8.46 8.14 1aifA1 SER 122 HA -0.00 0.23 0.67 -0.75 4.49 4.63 1aifA1 SER 122 HB2 -0.01 -0.05 -0.04 -0.04 3.95 3.81 1aifA1 SER 122 HB3 -0.02 0.14 0.01 -0.04 3.93 4.02 1aifA1 SER 123 H 0.01 0.22 0.11 -0.55 8.46 8.25 1aifA1 SER 123 HA 0.02 0.06 0.27 -0.75 4.49 4.09 1aifA1 SER 123 HB2 0.01 -0.14 0.14 -0.04 3.95 3.91 1aifA1 SER 123 HB3 0.01 0.07 0.01 -0.04 3.93 3.99 1aifA1 GLU 124 H 0.01 0.04 -0.18 -0.55 8.60 7.92 1aifA1 GLU 124 HA 0.01 0.06 0.25 -0.75 4.29 3.86 1aifA1 GLU 124 HB2 0.00 -0.08 0.07 -0.04 2.09 2.03 1aifA1 GLU 124 HB3 0.00 0.06 0.08 -0.04 1.99 2.09 1aifA1 GLU 124 HG2 0.00 0.03 0.00 -0.04 2.34 2.33 1aifA1 GLU 124 HG3 0.00 0.03 0.03 -0.04 2.34 2.37 1aifA1 GLN 125 H 0.00 0.02 -0.11 -0.55 8.47 7.84 1aifA1 GLN 125 HA 0.00 -0.02 -0.03 -0.75 4.36 3.56 1aifA1 GLN 125 HB2 -0.01 -0.06 0.13 -0.04 2.15 2.17 1aifA1 GLN 125 HB3 -0.01 -0.09 0.16 -0.04 2.02 2.04 1aifA1 GLN 125 HG2 -0.00 0.27 -0.26 -0.04 2.40 2.36 1aifA1 GLN 125 HG3 -0.01 -0.05 -0.01 -0.04 2.39 2.28 1aifA1 GLN 125 HE21 -0.04 -0.10 -0.19 -0.04 6.97 6.59 1aifA1 GLN 125 HE22 -0.02 0.05 -0.38 -0.04 7.69 7.29 1aifA1 LEU 126 H 0.02 0.30 -0.05 -0.55 8.37 8.10 1aifA1 LEU 126 HA 0.04 0.13 0.38 -0.75 4.35 4.16 1aifA1 LEU 126 HB2 0.05 0.08 0.10 -0.04 1.64 1.83 1aifA1 LEU 126 HB3 0.07 -0.03 -0.00 -0.04 1.64 1.63 1aifA1 LEU 126 HG 0.05 -0.09 -0.01 -0.04 1.64 1.55 1aifA1 LEU 126 HD13 0.09 0.01 -0.29 -0.04 0.93 0.70 1aifA1 LEU 126 HD23 0.20 -0.00 -0.06 -0.04 0.89 0.99 1aifA1 THR 127 H 0.02 0.42 -0.04 -0.55 8.28 8.13 1aifA1 THR 127 HA 0.02 0.07 0.44 -0.75 4.39 4.16 1aifA1 THR 127 HB 0.02 -0.03 0.11 -0.04 4.32 4.37 1aifA1 THR 127 HG23 0.01 0.04 0.05 -0.04 1.22 1.28 1aifA1 SER 128 H 0.01 0.29 -0.87 -0.55 8.46 7.35 1aifA1 SER 128 HA 0.01 0.07 0.69 -0.75 4.49 4.50 1aifA1 SER 128 HB2 0.01 0.14 0.09 -0.04 3.95 4.15 1aifA1 SER 128 HB3 0.00 -0.11 0.06 -0.04 3.93 3.83 1aifA1 GLY 129 H 0.01 0.43 0.17 -0.55 8.43 8.51 1aifA1 GLY 129 HA2 0.01 -0.01 0.50 -0.51 4.01 4.00 1aifA1 GLY 129 HA3 0.01 -0.07 0.48 -0.51 4.01 3.92 1aifA1 GLY 130 H 0.00 0.07 0.14 -0.55 8.43 8.09 1aifA1 GLY 130 HA2 0.01 -0.09 0.65 -0.51 4.01 4.07 1aifA1 GLY 130 HA3 -0.01 0.00 0.36 -0.51 4.01 3.86 1aifA1 ALA 131 H -0.03 0.84 0.34 -0.55 8.40 9.00 1aifA1 ALA 131 HA -0.05 0.04 0.64 -0.75 4.34 4.21 1aifA1 ALA 131 HB3 -0.03 0.03 -0.09 -0.04 1.41 1.27 1aifA1 SER 132 H -0.10 0.16 0.15 -0.55 8.46 8.12 1aifA1 SER 132 HA -0.20 0.10 1.07 -0.75 4.49 4.71 1aifA1 SER 132 HB2 -0.15 0.33 -0.05 -0.04 3.95 4.04 1aifA1 SER 132 HB3 -0.11 -0.16 -0.05 -0.04 3.93 3.57 1aifA1 VAL 133 H -0.23 0.17 0.10 -0.55 8.24 7.73 1aifA1 VAL 133 HA -0.01 0.08 0.46 -0.75 4.13 3.89 1aifA1 VAL 133 HB 0.53 0.08 0.00 -0.04 2.12 2.69 1aifA1 VAL 133 HG13 0.24 -0.00 0.01 -0.04 0.97 1.17 1aifA1 VAL 133 HG23 -0.67 -0.02 0.12 -0.04 0.95 0.34 1aifA1 VAL 134 H 0.01 0.28 0.24 -0.55 8.24 8.22 1aifA1 VAL 134 HA 0.14 0.07 0.70 -0.75 4.13 4.29 1aifA1 VAL 134 HB -0.13 0.01 0.17 -0.04 2.12 2.13 1aifA1 VAL 134 HG13 -0.11 -0.02 -0.24 -0.04 0.97 0.56 1aifA1 VAL 134 HG23 -0.04 0.05 -0.04 -0.04 0.95 0.88 1aifA1 CYS 135 H 0.50 0.42 0.33 -0.55 8.50 9.20 1aifA1 CYS 135 HA 0.18 0.26 1.20 -0.75 4.58 5.47 1aifA1 CYS 135 HB2 -0.02 -0.04 -0.08 -0.04 2.97 2.79 1aifA1 CYS 135 HB3 0.37 -0.05 0.16 -0.04 2.97 3.41 1aifA1 PHE 136 H 0.22 0.20 0.29 -0.55 8.34 8.50 1aifA1 PHE 136 HA 0.03 0.12 0.80 -0.75 4.62 4.82 1aifA1 PHE 136 HB2 0.16 -0.02 0.10 -0.04 3.15 3.35 1aifA1 PHE 136 HB3 0.06 -0.05 0.05 -0.04 3.06 3.07 1aifA1 PHE 136 HD2 -0.02 0.01 -0.20 -0.04 7.28 7.04 1aifA1 PHE 136 HE2 -0.12 -0.01 -0.09 -0.04 7.38 7.11 1aifA1 PHE 136 HZ -0.14 -0.01 -0.07 -0.04 7.32 7.07 1aifA1 LEU 137 H 0.09 0.27 0.16 -0.55 8.37 8.34 1aifA1 LEU 137 HA 0.04 0.08 0.66 -0.75 4.35 4.38 1aifA1 LEU 137 HB2 -0.08 0.18 0.08 -0.04 1.64 1.77 1aifA1 LEU 137 HB3 -0.16 -0.09 -0.01 -0.04 1.64 1.33 1aifA1 LEU 137 HG -0.07 0.15 -0.20 -0.04 1.64 1.48 1aifA1 LEU 137 HD13 -0.18 0.01 -0.23 -0.04 0.93 0.49 1aifA1 LEU 137 HD23 -0.21 -0.02 -0.13 -0.04 0.89 0.49 1aifA1 ASN 138 H 0.11 0.53 0.03 -0.55 8.53 8.65 1aifA1 ASN 138 HA 0.18 0.16 1.05 -0.75 4.76 5.40 1aifA1 ASN 138 HB2 0.08 0.05 0.00 -0.04 2.88 2.97 1aifA1 ASN 138 HB3 0.06 -0.00 0.06 -0.04 2.79 2.87 1aifA1 ASN 138 HD21 0.20 -0.02 -0.05 -0.04 7.03 7.12 1aifA1 ASN 138 HD22 0.11 0.05 0.08 -0.04 7.74 7.94 1aifA1 ASN 139 H 0.05 0.23 0.36 -0.55 8.53 8.62 1aifA1 ASN 139 HA -0.03 0.13 0.29 -0.75 4.76 4.39 1aifA1 ASN 139 HB2 0.06 0.23 -0.13 -0.04 2.88 3.00 1aifA1 ASN 139 HB3 0.03 0.02 0.16 -0.04 2.79 2.96 1aifA1 ASN 139 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.92 1aifA1 ASN 139 HD22 0.03 0.05 -0.05 -0.04 7.74 7.73 1aifA1 PHE 140 H 0.04 0.01 -0.21 -0.55 8.34 7.63 1aifA1 PHE 140 HA 0.00 0.36 0.40 -0.75 4.62 4.62 1aifA1 PHE 140 HB2 -0.33 0.02 0.02 -0.04 3.15 2.83 1aifA1 PHE 140 HB3 -0.21 -0.06 -0.07 -0.04 3.06 2.68 1aifA1 PHE 140 HD2 0.04 0.10 -0.25 -0.04 7.28 7.13 1aifA1 PHE 140 HE2 0.12 -0.05 -0.07 -0.04 7.38 7.34 1aifA1 PHE 140 HZ 0.06 -0.00 -0.22 -0.04 7.32 7.12 1aifA1 TYR 141 H 0.37 0.53 0.25 -0.55 8.29 8.89 1aifA1 TYR 141 HA 0.23 -0.07 0.33 -0.75 4.56 4.30 1aifA1 TYR 141 HB2 0.05 0.10 0.10 -0.04 3.06 3.27 1aifA1 TYR 141 HB3 0.10 0.07 -0.06 -0.04 2.98 3.05 1aifA1 TYR 141 HD2 0.10 -0.05 -0.25 -0.04 7.15 6.91 1aifA1 TYR 141 HE2 0.07 0.02 -0.06 -0.04 6.85 6.83 1aifA1 PRO 142 HA -0.72 0.13 0.29 -0.51 4.44 3.64 1aifA1 PRO 142 HB2 -0.17 -0.15 0.05 -0.04 2.28 1.96 1aifA1 PRO 142 HB3 -0.42 0.07 0.13 -0.04 2.02 1.75 1aifA1 PRO 142 HG2 -0.19 0.05 0.08 -0.04 2.03 1.93 1aifA1 PRO 142 HG3 -0.59 0.09 0.01 -0.04 2.03 1.50 1aifA1 PRO 142 HD2 -0.07 0.04 0.17 -0.04 3.68 3.78 1aifA1 PRO 142 HD3 -0.04 0.17 0.47 -0.04 3.65 4.21 1aifA1 LYS 143 H -0.18 0.18 0.08 -0.55 8.42 7.94 1aifA1 LYS 143 HA 0.28 0.20 0.63 -0.75 4.32 4.68 1aifA1 LYS 143 HB2 -0.55 0.04 0.13 -0.04 1.87 1.45 1aifA1 LYS 143 HB3 -1.23 -0.01 0.08 -0.04 1.79 0.59 1aifA1 LYS 143 HG2 -0.35 0.01 -0.24 -0.04 1.46 0.84 1aifA1 LYS 143 HG3 -0.62 0.04 -0.01 -0.04 1.46 0.83 1aifA1 LYS 143 HD2 -0.30 0.02 0.00 -0.04 1.69 1.37 1aifA1 LYS 143 HD3 -0.22 -0.12 -0.05 -0.04 1.68 1.25 1aifA1 LYS 143 HE2 -0.23 -0.00 -0.12 -0.04 2.99 2.59 1aifA1 LYS 143 HE3 -0.33 0.03 -0.05 -0.04 2.99 2.60 1aifA1 ASP 144 H -0.03 0.01 -0.34 -0.55 8.40 7.49 1aifA1 ASP 144 HA -0.02 0.13 0.55 -0.75 4.63 4.54 1aifA1 ASP 144 HB2 -0.04 -0.04 0.13 -0.04 2.71 2.72 1aifA1 ASP 144 HB3 -0.03 0.04 0.14 -0.04 2.70 2.81 1aifA1 ILE 145 H 0.24 0.56 -0.05 -0.55 8.25 8.45 1aifA1 ILE 145 HA 0.08 0.18 0.88 -0.75 4.18 4.56 1aifA1 ILE 145 HB 0.10 0.01 -0.11 -0.04 1.89 1.85 1aifA1 ILE 145 HG12 -0.04 -0.01 -0.20 -0.04 1.49 1.21 1aifA1 ILE 145 HG13 0.23 -0.02 -0.09 -0.04 1.21 1.30 1aifA1 ILE 145 HG23 -0.21 0.03 -0.15 -0.04 0.93 0.56 1aifA1 ILE 145 HD13 0.44 -0.11 -0.86 -0.04 0.88 0.31 1aifA1 ASN 146 H 0.00 0.52 0.27 -0.55 8.53 8.78 1aifA1 ASN 146 HA 0.05 0.13 0.63 -0.75 4.76 4.82 1aifA1 ASN 146 HB2 0.04 -0.01 0.08 -0.04 2.88 2.95 1aifA1 ASN 146 HB3 0.05 0.02 -0.16 -0.04 2.79 2.65 1aifA1 ASN 146 HD21 -0.00 -0.08 -0.01 -0.04 7.03 6.90 1aifA1 ASN 146 HD22 0.01 0.04 0.16 -0.04 7.74 7.90 1aifA1 VAL 147 H -0.02 0.25 0.16 -0.55 8.24 8.08 1aifA1 VAL 147 HA -0.07 0.11 0.78 -0.75 4.13 4.20 1aifA1 VAL 147 HB -0.14 -0.06 -0.17 -0.04 2.12 1.71 1aifA1 VAL 147 HG13 -0.12 0.04 -0.28 -0.04 0.97 0.56 1aifA1 VAL 147 HG23 -0.17 0.06 -0.09 -0.04 0.95 0.71 1aifA1 LYS 148 H -0.08 0.55 0.26 -0.55 8.42 8.59 1aifA1 LYS 148 HA 0.09 0.13 0.88 -0.75 4.32 4.67 1aifA1 LYS 148 HB2 -0.01 0.02 -0.01 -0.04 1.87 1.83 1aifA1 LYS 148 HB3 0.03 -0.01 -0.14 -0.04 1.79 1.63 1aifA1 LYS 148 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 1aifA1 LYS 148 HG3 0.04 0.04 -0.02 -0.04 1.46 1.48 1aifA1 LYS 148 HD2 0.01 0.01 -0.74 -0.04 1.69 0.92 1aifA1 LYS 148 HD3 -0.00 0.00 -0.23 -0.04 1.68 1.41 1aifA1 LYS 148 HE2 0.02 -0.00 -0.07 -0.04 2.99 2.90 1aifA1 LYS 148 HE3 0.02 0.02 -0.07 -0.04 2.99 2.92 1aifA1 TRP 149 H 0.28 0.17 0.06 -0.55 7.97 7.93 1aifA1 TRP 149 HA -0.03 0.27 0.92 -0.75 4.62 5.02 1aifA1 TRP 149 HB2 -0.05 -0.08 0.14 -0.04 3.23 3.20 1aifA1 TRP 149 HB3 -0.07 0.05 -0.02 -0.04 3.23 3.15 1aifA1 TRP 149 HD1 -0.03 -0.06 -0.24 -0.04 7.22 6.85 1aifA1 TRP 149 HE1 -0.01 0.01 -0.21 -0.04 10.20 9.95 1aifA1 TRP 149 HE3 -0.02 0.03 -0.17 -0.04 7.59 7.39 1aifA1 TRP 149 HZ2 0.03 -0.14 0.09 -0.04 7.44 7.38 1aifA1 TRP 149 HZ3 0.26 -0.04 -0.17 -0.04 7.13 7.14 1aifA1 TRP 149 HH2 0.10 -0.07 -0.37 -0.04 7.19 6.81 1aifA1 LYS 150 H 0.02 0.36 0.15 -0.55 8.42 8.40 1aifA1 LYS 150 HA 0.03 0.02 0.91 -0.75 4.32 4.52 1aifA1 LYS 150 HB2 -0.00 0.21 -0.36 -0.04 1.87 1.67 1aifA1 LYS 150 HB3 0.01 -0.07 -0.03 -0.04 1.79 1.65 1aifA1 LYS 150 HG2 -0.02 -0.02 -0.04 -0.04 1.46 1.34 1aifA1 LYS 150 HG3 -0.02 0.04 0.11 -0.04 1.46 1.55 1aifA1 LYS 150 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.52 1aifA1 LYS 150 HD3 -0.01 -0.13 -0.18 -0.04 1.68 1.31 1aifA1 LYS 150 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.85 1aifA1 LYS 150 HE3 -0.01 0.26 0.02 -0.04 2.99 3.23 1aifA1 ILE 151 H -0.08 0.36 -0.01 -0.55 8.25 7.97 1aifA1 ILE 151 HA -0.13 0.21 0.77 -0.75 4.18 4.27 1aifA1 ILE 151 HB -0.50 -0.00 0.03 -0.04 1.89 1.38 1aifA1 ILE 151 HG12 -0.25 -0.07 0.05 -0.04 1.49 1.18 1aifA1 ILE 151 HG13 -0.35 0.07 0.12 -0.04 1.21 1.01 1aifA1 ILE 151 HG23 -0.87 -0.01 0.06 -0.04 0.93 0.06 1aifA1 ILE 151 HD13 -0.64 -0.01 -0.03 -0.04 0.88 0.16 1aifA1 ASP 152 H -0.01 0.24 0.02 -0.55 8.40 8.11 1aifA1 ASP 152 HA 0.02 -0.05 0.37 -0.75 4.63 4.22 1aifA1 ASP 152 HB2 0.09 0.17 0.21 -0.04 2.71 3.12 1aifA1 ASP 152 HB3 0.05 -0.02 0.14 -0.04 2.70 2.83 1aifA1 GLY 153 H 0.00 0.07 -0.18 -0.55 8.43 7.77 1aifA1 GLY 153 HA2 -0.00 -0.01 0.27 -0.51 4.01 3.76 1aifA1 GLY 153 HA3 0.01 0.03 0.04 -0.51 4.01 3.57 1aifA1 SER 154 H 0.01 0.58 0.51 -0.55 8.46 9.01 1aifA1 SER 154 HA 0.00 -0.09 0.20 -0.75 4.49 3.84 1aifA1 SER 154 HB2 0.00 0.01 0.09 -0.04 3.95 4.02 1aifA1 SER 154 HB3 0.01 -0.07 0.19 -0.04 3.93 4.02 1aifA1 GLU 155 H 0.00 0.03 0.24 -0.55 8.60 8.33 1aifA1 GLU 155 HA 0.02 -0.02 0.61 -0.75 4.29 4.13 1aifA1 GLU 155 HB2 0.03 -0.01 -0.01 -0.04 2.09 2.05 1aifA1 GLU 155 HB3 0.01 0.03 0.11 -0.04 1.99 2.09 1aifA1 GLU 155 HG2 0.01 -0.04 0.15 -0.04 2.34 2.42 1aifA1 GLU 155 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.25 1aifA1 ARG 156 H 0.01 0.46 0.27 -0.55 8.46 8.64 1aifA1 ARG 156 HA -0.03 0.10 0.76 -0.75 4.34 4.43 1aifA1 ARG 156 HB2 -0.07 0.05 0.11 -0.04 1.90 1.95 1aifA1 ARG 156 HB3 -0.11 0.06 0.15 -0.04 1.80 1.85 1aifA1 ARG 156 HG2 -0.19 0.04 0.05 -0.04 1.67 1.53 1aifA1 ARG 156 HG3 -0.12 -0.10 0.16 -0.04 1.67 1.56 1aifA1 ARG 156 HD2 -0.05 0.01 -0.05 -0.04 3.22 3.08 1aifA1 ARG 156 HD3 -0.07 0.04 0.01 -0.04 3.22 3.16 1aifA1 GLN 157 H -0.01 0.23 -0.09 -0.55 8.47 8.05 1aifA1 GLN 157 HA -0.01 0.10 0.80 -0.75 4.36 4.49 1aifA1 GLN 157 HB2 0.01 0.02 0.22 -0.04 2.15 2.37 1aifA1 GLN 157 HB3 0.04 -0.01 0.10 -0.04 2.02 2.11 1aifA1 GLN 157 HG2 0.02 0.02 0.06 -0.04 2.40 2.46 1aifA1 GLN 157 HG3 0.01 0.02 -0.01 -0.04 2.39 2.36 1aifA1 GLN 157 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 1aifA1 GLN 157 HE22 0.01 0.01 0.06 -0.04 7.69 7.73 1aifA1 ASN 158 H -0.08 0.30 -0.15 -0.55 8.53 8.06 1aifA1 ASN 158 HA -0.03 0.22 0.97 -0.75 4.76 5.17 1aifA1 ASN 158 HB2 -0.05 0.01 0.14 -0.04 2.88 2.95 1aifA1 ASN 158 HB3 -0.03 0.03 0.10 -0.04 2.79 2.85 1aifA1 ASN 158 HD21 -0.01 -0.05 -0.13 -0.04 7.03 6.80 1aifA1 ASN 158 HD22 -0.01 0.09 0.00 -0.04 7.74 7.78 1aifA1 GLY 159 H -0.06 0.16 0.03 -0.55 8.43 8.01 1aifA1 GLY 159 HA2 -0.06 0.08 0.38 -0.51 4.01 3.90 1aifA1 GLY 159 HA3 -0.11 0.01 0.52 -0.51 4.01 3.92 1aifA1 VAL 160 H -0.12 -0.05 0.09 -0.55 8.24 7.61 1aifA1 VAL 160 HA -0.15 0.22 0.30 -0.75 4.13 3.75 1aifA1 VAL 160 HB -0.01 0.02 0.13 -0.04 2.12 2.22 1aifA1 VAL 160 HG13 0.07 -0.00 -0.15 -0.04 0.97 0.85 1aifA1 VAL 160 HG23 -0.08 -0.04 0.06 -0.04 0.95 0.86 1aifA1 LEU 161 H -0.05 0.33 0.35 -0.55 8.37 8.47 1aifA1 LEU 161 HA 0.02 0.20 1.01 -0.75 4.35 4.83 1aifA1 LEU 161 HB2 -0.01 -0.07 0.24 -0.04 1.64 1.76 1aifA1 LEU 161 HB3 0.02 -0.00 0.07 -0.04 1.64 1.68 1aifA1 LEU 161 HG -0.02 0.28 -0.20 -0.04 1.64 1.66 1aifA1 LEU 161 HD13 -0.01 -0.03 -0.00 -0.04 0.93 0.84 1aifA1 LEU 161 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 1aifA1 ASN 162 H 0.04 0.21 -0.01 -0.55 8.53 8.22 1aifA1 ASN 162 HA -0.04 0.19 0.83 -0.75 4.76 4.99 1aifA1 ASN 162 HB2 0.05 -0.02 0.13 -0.04 2.88 3.00 1aifA1 ASN 162 HB3 -0.28 0.05 -0.04 -0.04 2.79 2.48 1aifA1 ASN 162 HD21 0.05 0.00 -0.06 -0.04 7.03 6.98 1aifA1 ASN 162 HD22 0.05 0.04 0.00 -0.04 7.74 7.78 1aifA1 SER 163 H -0.07 0.89 0.45 -0.55 8.46 9.18 1aifA1 SER 163 HA 0.18 0.11 0.89 -0.75 4.49 4.91 1aifA1 SER 163 HB2 0.05 0.02 -0.15 -0.04 3.95 3.83 1aifA1 SER 163 HB3 0.01 -0.05 0.05 -0.04 3.93 3.90 1aifA1 TRP 164 H 0.38 0.12 0.17 -0.55 7.97 8.09 1aifA1 TRP 164 HA 0.07 0.17 0.98 -0.75 4.62 5.09 1aifA1 TRP 164 HB2 0.03 -0.02 0.07 -0.04 3.23 3.26 1aifA1 TRP 164 HB3 0.05 0.05 0.01 -0.04 3.23 3.30 1aifA1 TRP 164 HD1 0.12 -0.02 0.10 -0.04 7.22 7.37 1aifA1 TRP 164 HE1 0.20 -0.01 0.01 -0.04 10.20 10.35 1aifA1 TRP 164 HE3 0.02 -0.01 -0.13 -0.04 7.59 7.42 1aifA1 TRP 164 HZ2 -0.01 0.07 0.02 -0.04 7.44 7.48 1aifA1 TRP 164 HZ3 0.00 0.01 -0.05 -0.04 7.13 7.05 1aifA1 TRP 164 HH2 -0.01 0.04 0.01 -0.04 7.19 7.19 1aifA1 THR 165 H 0.55 0.22 0.29 -0.55 8.28 8.80 1aifA1 THR 165 HA 0.15 0.11 0.89 -0.75 4.39 4.78 1aifA1 THR 165 HB 0.11 0.12 -0.03 -0.04 4.32 4.47 1aifA1 THR 165 HG23 0.09 -0.01 -0.11 -0.04 1.22 1.16 1aifA1 ASP 166 H 0.09 0.11 0.17 -0.55 8.40 8.22 1aifA1 ASP 166 HA 0.26 0.06 0.63 -0.75 4.63 4.83 1aifA1 ASP 166 HB2 0.05 -0.05 0.15 -0.04 2.71 2.82 1aifA1 ASP 166 HB3 0.02 0.12 0.03 -0.04 2.70 2.82 1aifA1 GLN 167 H -0.17 0.08 0.10 -0.55 8.47 7.93 1aifA1 GLN 167 HA -0.63 -0.04 0.08 -0.75 4.36 3.01 1aifA1 GLN 167 HB2 -0.14 0.02 0.10 -0.04 2.15 2.09 1aifA1 GLN 167 HB3 -0.21 0.12 0.03 -0.04 2.02 1.92 1aifA1 GLN 167 HG2 -0.83 -0.04 -0.01 -0.04 2.40 1.48 1aifA1 GLN 167 HG3 -0.20 -0.01 0.12 -0.04 2.39 2.26 1aifA1 GLN 167 HE21 -0.00 0.29 0.16 -0.04 6.97 7.38 1aifA1 GLN 167 HE22 -0.13 0.04 -0.04 -0.04 7.69 7.52 1aifA1 ASP 168 H -0.22 -0.04 0.10 -0.55 8.40 7.70 1aifA1 ASP 168 HA -0.07 0.17 0.59 -0.75 4.63 4.56 1aifA1 ASP 168 HB2 -0.10 0.34 0.25 -0.04 2.71 3.17 1aifA1 ASP 168 HB3 -0.09 -0.48 0.21 -0.04 2.70 2.30 1aifA1 SER 169 H -0.04 -0.12 0.22 -0.55 8.46 7.98 1aifA1 SER 169 HA -0.04 0.30 0.84 -0.75 4.49 4.84 1aifA1 SER 169 HB2 -0.01 -0.04 -0.14 -0.04 3.95 3.71 1aifA1 SER 169 HB3 -0.01 0.04 -0.04 -0.04 3.93 3.88 1aifA1 LYS 170 H -0.03 -0.15 0.18 -0.55 8.42 7.87 1aifA1 LYS 170 HA -0.01 0.19 0.74 -0.75 4.32 4.48 1aifA1 LYS 170 HB2 -0.01 0.04 0.15 -0.04 1.87 2.01 1aifA1 LYS 170 HB3 -0.02 -0.18 0.24 -0.04 1.79 1.79 1aifA1 LYS 170 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 1aifA1 LYS 170 HG3 -0.02 0.07 -0.24 -0.04 1.46 1.24 1aifA1 LYS 170 HD2 -0.01 0.02 0.06 -0.04 1.69 1.73 1aifA1 LYS 170 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 1aifA1 LYS 170 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.94 1aifA1 LYS 170 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1aifA1 ASP 171 H -0.04 -0.06 0.10 -0.55 8.40 7.85 1aifA1 ASP 171 HA -0.04 0.22 0.49 -0.75 4.63 4.55 1aifA1 ASP 171 HB2 -0.03 0.10 0.01 -0.04 2.71 2.75 1aifA1 ASP 171 HB3 -0.03 -0.08 0.09 -0.04 2.70 2.64 1aifA1 SER 172 H -0.07 -0.20 -0.22 -0.55 8.46 7.41 1aifA1 SER 172 HA -0.13 0.04 0.18 -0.75 4.49 3.83 1aifA1 SER 172 HB2 -0.09 0.20 -0.29 -0.04 3.95 3.74 1aifA1 SER 172 HB3 -0.11 0.02 0.26 -0.04 3.93 4.06 1aifA1 THR 173 H -0.14 0.02 0.11 -0.55 8.28 7.72 1aifA1 THR 173 HA -0.07 0.18 0.82 -0.75 4.39 4.57 1aifA1 THR 173 HB -0.08 0.34 -0.37 -0.04 4.32 4.17 1aifA1 THR 173 HG23 0.02 0.03 -0.34 -0.04 1.22 0.90 1aifA1 TYR 174 H -0.10 0.31 0.13 -0.55 8.29 8.07 1aifA1 TYR 174 HA -0.14 0.14 0.28 -0.75 4.56 4.09 1aifA1 TYR 174 HB2 -0.79 0.06 -0.05 -0.04 3.06 2.24 1aifA1 TYR 174 HB3 -0.17 -0.01 0.09 -0.04 2.98 2.84 1aifA1 TYR 174 HD2 -0.00 0.34 0.03 -0.04 7.15 7.47 1aifA1 TYR 174 HE2 -0.01 -0.03 0.07 -0.04 6.85 6.85 1aifA1 SER 175 H 0.11 0.40 0.22 -0.55 8.46 8.65 1aifA1 SER 175 HA 0.23 0.07 0.66 -0.75 4.49 4.70 1aifA1 SER 175 HB2 0.01 0.03 -0.01 -0.04 3.95 3.94 1aifA1 SER 175 HB3 0.03 -0.01 0.09 -0.04 3.93 3.99 1aifA1 MET 176 H 0.19 0.60 0.31 -0.55 8.47 9.01 1aifA1 MET 176 HA -0.07 0.16 0.87 -0.75 4.52 4.73 1aifA1 MET 176 HB2 -0.78 0.07 0.12 -0.04 2.15 1.52 1aifA1 MET 176 HB3 -0.23 -0.11 -0.18 -0.04 2.03 1.47 1aifA1 MET 176 HG2 -0.31 -0.06 -0.24 -0.04 2.63 1.98 1aifA1 MET 176 HG3 -0.36 0.14 -0.49 -0.04 2.56 1.81 1aifA1 MET 176 HE3 -0.60 0.00 -0.16 -0.04 2.10 1.31 1aifA1 SER 177 H -0.15 0.81 0.46 -0.55 8.46 9.03 1aifA1 SER 177 HA 0.08 0.26 0.98 -0.75 4.49 5.05 1aifA1 SER 177 HB2 0.14 -0.01 -0.02 -0.04 3.95 4.02 1aifA1 SER 177 HB3 -0.23 -0.05 -0.08 -0.04 3.93 3.53 1aifA1 SER 178 H 0.21 0.43 0.21 -0.55 8.46 8.76 1aifA1 SER 178 HA 0.05 0.33 0.55 -0.75 4.49 4.66 1aifA1 SER 178 HB2 0.08 -0.06 -0.13 -0.04 3.95 3.80 1aifA1 SER 178 HB3 0.03 0.05 -0.43 -0.04 3.93 3.53 1aifA1 THR 179 H 0.01 0.19 0.08 -0.55 8.28 8.02 1aifA1 THR 179 HA -0.05 0.22 0.97 -0.75 4.39 4.77 1aifA1 THR 179 HB -0.05 0.00 0.03 -0.04 4.32 4.26 1aifA1 THR 179 HG23 -0.09 0.03 -0.30 -0.04 1.22 0.82 1aifA1 LEU 180 H -0.60 0.41 0.06 -0.55 8.37 7.70 1aifA1 LEU 180 HA -0.39 -0.02 0.52 -0.75 4.35 3.71 1aifA1 LEU 180 HB2 -1.44 0.02 0.04 -0.04 1.64 0.21 1aifA1 LEU 180 HB3 -1.01 0.03 0.08 -0.04 1.64 0.70 1aifA1 LEU 180 HG -0.34 -0.01 -0.25 -0.04 1.64 1.00 1aifA1 LEU 180 HD13 -0.29 -0.01 0.01 -0.04 0.93 0.59 1aifA1 LEU 180 HD23 -0.37 0.02 -0.04 -0.04 0.89 0.45 1aifA1 THR 181 H -0.20 0.22 -0.05 -0.55 8.28 7.71 1aifA1 THR 181 HA -0.15 0.09 0.80 -0.75 4.39 4.37 1aifA1 THR 181 HB -0.10 0.04 -0.38 -0.04 4.32 3.83 1aifA1 THR 181 HG23 -0.08 0.02 0.00 -0.04 1.22 1.12 1aifA1 LEU 182 H -0.10 0.50 0.11 -0.55 8.37 8.33 1aifA1 LEU 182 HA -0.04 0.25 1.16 -0.75 4.35 4.96 1aifA1 LEU 182 HB2 -0.00 0.03 -0.12 -0.04 1.64 1.50 1aifA1 LEU 182 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.65 1aifA1 LEU 182 HG -0.12 -0.00 -0.16 -0.04 1.64 1.32 1aifA1 LEU 182 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.73 1aifA1 LEU 182 HD23 -0.14 -0.04 -0.51 -0.04 0.89 0.15 1aifA1 THR 183 H 0.00 0.22 0.21 -0.55 8.28 8.17 1aifA1 THR 183 HA 0.02 0.08 0.56 -0.75 4.39 4.29 1aifA1 THR 183 HB 0.03 -0.11 0.10 -0.04 4.32 4.31 1aifA1 THR 183 HG23 0.02 0.02 0.07 -0.04 1.22 1.29 1aifA1 LYS 184 H 0.05 0.25 0.17 -0.55 8.42 8.33 1aifA1 LYS 184 HA 0.16 0.08 0.17 -0.75 4.32 3.99 1aifA1 LYS 184 HB2 0.08 0.28 0.19 -0.04 1.87 2.38 1aifA1 LYS 184 HB3 0.06 -0.00 0.08 -0.04 1.79 1.89 1aifA1 LYS 184 HG2 0.09 -0.12 -0.04 -0.04 1.46 1.35 1aifA1 LYS 184 HG3 0.21 -0.01 0.06 -0.04 1.46 1.68 1aifA1 LYS 184 HD2 0.07 0.19 0.02 -0.04 1.69 1.92 1aifA1 LYS 184 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 1aifA1 LYS 184 HE2 0.09 -0.01 -0.04 -0.04 2.99 2.99 1aifA1 LYS 184 HE3 0.03 0.03 -0.05 -0.04 2.99 2.96 1aifA1 ASP 185 H 0.06 0.10 -0.20 -0.55 8.40 7.81 1aifA1 ASP 185 HA 0.05 0.08 0.51 -0.75 4.63 4.52 1aifA1 ASP 185 HB2 0.03 0.06 0.05 -0.04 2.71 2.81 1aifA1 ASP 185 HB3 0.03 0.03 0.09 -0.04 2.70 2.81 1aifA1 GLU 186 H 0.10 0.42 -0.19 -0.55 8.60 8.38 1aifA1 GLU 186 HA 0.17 0.10 0.55 -0.75 4.29 4.35 1aifA1 GLU 186 HB2 0.08 -0.07 0.11 -0.04 2.09 2.17 1aifA1 GLU 186 HB3 0.09 0.15 0.13 -0.04 1.99 2.32 1aifA1 GLU 186 HG2 0.01 -0.05 -0.03 -0.04 2.34 2.24 1aifA1 GLU 186 HG3 0.10 0.05 -0.18 -0.04 2.34 2.27 1aifA1 TYR 187 H 0.24 0.17 -0.41 -0.55 8.29 7.73 1aifA1 TYR 187 HA 0.21 0.11 0.41 -0.75 4.56 4.53 1aifA1 TYR 187 HB2 0.07 -0.05 -0.05 -0.04 3.06 2.98 1aifA1 TYR 187 HB3 0.05 0.06 0.15 -0.04 2.98 3.19 1aifA1 TYR 187 HD2 0.07 0.01 -0.02 -0.04 7.15 7.17 1aifA1 TYR 187 HE2 -0.47 0.01 -0.07 -0.04 6.85 6.27 1aifA1 GLU 188 H 0.01 0.30 0.09 -0.55 8.60 8.46 1aifA1 GLU 188 HA -0.30 0.05 0.50 -0.75 4.29 3.78 1aifA1 GLU 188 HB2 -0.04 0.00 0.12 -0.04 2.09 2.14 1aifA1 GLU 188 HB3 -0.09 -0.00 0.09 -0.04 1.99 1.95 1aifA1 GLU 188 HG2 -0.18 -0.02 0.06 -0.04 2.34 2.16 1aifA1 GLU 188 HG3 -0.04 0.00 0.06 -0.04 2.34 2.32 1aifA1 ARG 189 H 0.08 0.12 -0.57 -0.55 8.46 7.53 1aifA1 ARG 189 HA -0.08 -0.08 0.07 -0.75 4.34 3.50 1aifA1 ARG 189 HB2 0.06 0.34 0.18 -0.04 1.90 2.44 1aifA1 ARG 189 HB3 0.22 0.23 0.03 -0.04 1.80 2.23 1aifA1 ARG 189 HG2 -0.34 -0.02 0.15 -0.04 1.67 1.42 1aifA1 ARG 189 HG3 -0.08 -0.07 0.08 -0.04 1.67 1.56 1aifA1 ARG 189 HD2 0.01 -0.07 0.03 -0.04 3.22 3.15 1aifA1 ARG 189 HD3 0.09 0.01 0.03 -0.04 3.22 3.30 1aifA1 HIS 190 H 0.19 0.60 -0.45 -0.55 8.41 8.20 1aifA1 HIS 190 HA 0.08 0.03 0.58 -0.75 4.63 4.56 1aifA1 HIS 190 HB2 0.47 0.05 -0.11 -0.04 3.26 3.63 1aifA1 HIS 190 HB3 0.15 -0.23 0.08 -0.04 3.20 3.16 1aifA1 HIS 190 HD2 0.16 0.29 -0.32 -0.04 6.97 7.05 1aifA1 HIS 190 HE1 0.01 -0.07 0.03 -0.04 7.75 7.67 1aifA1 ASN 191 H 0.27 -0.01 0.10 -0.55 8.53 8.34 1aifA1 ASN 191 HA -0.03 0.28 0.81 -0.75 4.76 5.07 1aifA1 ASN 191 HB2 -0.01 0.12 -0.07 -0.04 2.88 2.87 1aifA1 ASN 191 HB3 0.04 -0.12 0.07 -0.04 2.79 2.74 1aifA1 ASN 191 HD21 -0.02 -0.07 -0.06 -0.04 7.03 6.84 1aifA1 ASN 191 HD22 -0.01 0.00 -0.04 -0.04 7.74 7.65 1aifA1 SER 192 H 0.10 0.05 0.15 -0.55 8.46 8.21 1aifA1 SER 192 HA 0.03 0.09 0.47 -0.75 4.49 4.33 1aifA1 SER 192 HB2 0.03 0.05 0.15 -0.04 3.95 4.14 1aifA1 SER 192 HB3 0.04 -0.12 0.27 -0.04 3.93 4.08 1aifA1 TYR 193 H 0.02 0.59 0.41 -0.55 8.29 8.75 1aifA1 TYR 193 HA 0.08 0.09 0.89 -0.75 4.56 4.86 1aifA1 TYR 193 HB2 -0.97 0.23 0.33 -0.04 3.06 2.61 1aifA1 TYR 193 HB3 0.31 -0.07 0.10 -0.04 2.98 3.27 1aifA1 TYR 193 HD2 0.09 -0.03 -0.55 -0.04 7.15 6.61 1aifA1 TYR 193 HE2 0.07 -0.14 -0.28 -0.04 6.85 6.46 1aifA1 THR 194 H 0.05 0.50 0.16 -0.55 8.28 8.44 1aifA1 THR 194 HA 0.00 0.21 1.06 -0.75 4.39 4.91 1aifA1 THR 194 HB -0.05 0.09 -0.11 -0.04 4.32 4.21 1aifA1 THR 194 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.92 1aifA1 CYS 195 H -0.24 0.53 -0.02 -0.55 8.50 8.22 1aifA1 CYS 195 HA -0.83 0.14 0.70 -0.75 4.58 3.83 1aifA1 CYS 195 HB2 -1.08 -0.03 -0.11 -0.04 2.97 1.71 1aifA1 CYS 195 HB3 -0.41 0.06 0.10 -0.04 2.97 2.68 1aifA1 GLU 196 H -0.21 0.15 0.10 -0.55 8.60 8.09 1aifA1 GLU 196 HA -0.13 0.36 0.77 -0.75 4.29 4.54 1aifA1 GLU 196 HB2 -0.07 0.01 -0.02 -0.04 2.09 1.96 1aifA1 GLU 196 HB3 -0.09 -0.05 0.04 -0.04 1.99 1.86 1aifA1 GLU 196 HG2 -0.08 0.01 0.09 -0.04 2.34 2.32 1aifA1 GLU 196 HG3 -0.06 -0.02 -0.24 -0.04 2.34 1.98 1aifA1 ALA 197 H -0.10 0.55 0.41 -0.55 8.40 8.72 1aifA1 ALA 197 HA -0.12 0.14 1.04 -0.75 4.34 4.65 1aifA1 ALA 197 HB3 -0.15 -0.00 0.00 -0.04 1.41 1.22 1aifA1 THR 198 H -0.06 0.43 0.28 -0.55 8.28 8.38 1aifA1 THR 198 HA 0.00 0.25 1.39 -0.75 4.39 5.28 1aifA1 THR 198 HB -0.02 0.01 -0.11 -0.04 4.32 4.17 1aifA1 THR 198 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.12 1aifA1 HIS 199 H 0.08 0.34 0.12 -0.55 8.41 8.40 1aifA1 HIS 199 HA -0.02 0.14 0.75 -0.75 4.63 4.74 1aifA1 HIS 199 HB2 -0.10 0.06 -0.25 -0.04 3.26 2.93 1aifA1 HIS 199 HB3 -0.04 0.04 -0.04 -0.04 3.20 3.12 1aifA1 HIS 199 HD2 0.10 0.05 -0.24 -0.04 6.97 6.84 1aifA1 HIS 199 HE1 0.12 -0.02 -0.32 -0.04 7.75 7.49 1aifA1 LYS 200 H -0.19 0.24 0.10 -0.55 8.42 8.02 1aifA1 LYS 200 HA -0.11 0.01 0.27 -0.75 4.32 3.74 1aifA1 LYS 200 HB2 -0.22 0.04 0.14 -0.04 1.87 1.79 1aifA1 LYS 200 HB3 -0.31 0.04 -0.07 -0.04 1.79 1.41 1aifA1 LYS 200 HG2 -0.08 -0.00 0.02 -0.04 1.46 1.36 1aifA1 LYS 200 HG3 -0.08 -0.01 0.10 -0.04 1.46 1.43 1aifA1 LYS 200 HD2 -0.09 0.02 0.05 -0.04 1.69 1.64 1aifA1 LYS 200 HD3 -0.07 -0.00 0.02 -0.04 1.68 1.59 1aifA1 LYS 200 HE2 -0.04 -0.00 0.02 -0.04 2.99 2.93 1aifA1 LYS 200 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 1aifA1 THR 201 H -0.32 0.13 -0.48 -0.55 8.28 7.06 1aifA1 THR 201 HA -0.01 0.14 0.82 -0.75 4.39 4.58 1aifA1 THR 201 HB 0.13 -0.01 0.19 -0.04 4.32 4.59 1aifA1 THR 201 HG23 0.12 -0.02 -0.18 -0.04 1.22 1.10 1aifA1 SER 202 H 0.01 0.18 -0.30 -0.55 8.46 7.80 1aifA1 SER 202 HA 0.02 -0.00 0.47 -0.75 4.49 4.23 1aifA1 SER 202 HB2 0.06 -0.06 -0.30 -0.04 3.95 3.61 1aifA1 SER 202 HB3 0.03 0.12 0.04 -0.04 3.93 4.08 1aifA1 THR 203 H 0.01 0.16 0.09 -0.55 8.28 7.99 1aifA1 THR 203 HA -0.00 0.08 0.22 -0.75 4.39 3.93 1aifA1 THR 203 HB -0.00 0.02 0.13 -0.04 4.32 4.42 1aifA1 THR 203 HG23 -0.01 0.00 0.03 -0.04 1.22 1.21 1aifA1 SER 204 H 0.01 -0.02 -0.95 -0.55 8.46 6.95 1aifA1 SER 204 HA -0.00 0.12 0.74 -0.75 4.49 4.58 1aifA1 SER 204 HB2 -0.00 0.05 0.07 -0.04 3.95 4.03 1aifA1 SER 204 HB3 0.00 -0.05 0.00 -0.04 3.93 3.85 1aifA1 PRO 205 HA -0.01 0.11 0.38 -0.51 4.44 4.41 1aifA1 PRO 205 HB2 -0.03 -0.04 -0.18 -0.04 2.28 2.00 1aifA1 PRO 205 HB3 -0.03 -0.02 -0.07 -0.04 2.02 1.85 1aifA1 PRO 205 HG2 -0.02 -0.01 -0.01 -0.04 2.03 1.95 1aifA1 PRO 205 HG3 -0.02 0.01 -0.02 -0.04 2.03 1.96 1aifA1 PRO 205 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 1aifA1 PRO 205 HD3 -0.01 0.29 -0.15 -0.04 3.65 3.75 1aifA1 ILE 206 H -0.04 0.36 0.32 -0.55 8.25 8.35 1aifA1 ILE 206 HA -0.03 0.23 1.00 -0.75 4.18 4.63 1aifA1 ILE 206 HB -0.06 -0.04 0.17 -0.04 1.89 1.92 1aifA1 ILE 206 HG12 -0.02 0.02 0.03 -0.04 1.49 1.49 1aifA1 ILE 206 HG13 -0.01 0.12 -0.11 -0.04 1.21 1.18 1aifA1 ILE 206 HG23 -0.04 -0.03 0.06 -0.04 0.93 0.89 1aifA1 ILE 206 HD13 -0.01 -0.04 0.11 -0.04 0.88 0.90 1aifA1 VAL 207 H -0.04 0.14 0.05 -0.55 8.24 7.84 1aifA1 VAL 207 HA -0.10 0.40 0.82 -0.75 4.13 4.49 1aifA1 VAL 207 HB -0.04 -0.01 0.05 -0.04 2.12 2.08 1aifA1 VAL 207 HG13 -0.08 -0.02 -0.21 -0.04 0.97 0.62 1aifA1 VAL 207 HG23 -0.04 0.04 -0.46 -0.04 0.95 0.45 1aifA1 LYS 208 H -0.08 0.12 -0.01 -0.55 8.42 7.89 1aifA1 LYS 208 HA -0.04 0.02 0.43 -0.75 4.32 3.98 1aifA1 LYS 208 HB2 -0.08 -0.01 -0.04 -0.04 1.87 1.70 1aifA1 LYS 208 HB3 -0.06 0.02 -0.08 -0.04 1.79 1.63 1aifA1 LYS 208 HG2 -0.05 -0.07 0.00 -0.04 1.46 1.31 1aifA1 LYS 208 HG3 -0.05 0.15 -0.16 -0.04 1.46 1.36 1aifA1 LYS 208 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 1aifA1 LYS 208 HD3 -0.03 -0.01 0.06 -0.04 1.68 1.66 1aifA1 LYS 208 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1aifA1 LYS 208 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1aifA1 SER 209 H 0.01 0.17 0.27 -0.55 8.46 8.37 1aifA1 SER 209 HA 0.12 0.17 0.90 -0.75 4.49 4.92 1aifA1 SER 209 HB2 0.05 -0.03 -0.10 -0.04 3.95 3.84 1aifA1 SER 209 HB3 0.01 -0.13 0.08 -0.04 3.93 3.85 1aifA1 PHE 210 H 0.32 0.76 0.34 -0.55 8.34 9.20 1aifA1 PHE 210 HA 0.02 0.09 1.02 -0.75 4.62 4.99 1aifA1 PHE 210 HB2 0.01 -0.09 0.02 -0.04 3.15 3.06 1aifA1 PHE 210 HB3 0.02 0.07 -0.18 -0.04 3.06 2.92 1aifA1 PHE 210 HD2 0.09 -0.05 -0.05 -0.04 7.28 7.23 1aifA1 PHE 210 HE2 0.24 -0.04 -0.02 -0.04 7.38 7.51 1aifA1 PHE 210 HZ -0.05 -0.05 0.01 -0.04 7.32 7.19 1aifA1 ASN 211 H 0.06 0.11 0.10 -0.55 8.53 8.25 1aifA1 ASN 211 HA -0.11 0.19 0.72 -0.75 4.76 4.80 1aifA1 ASN 211 HB2 0.01 -0.01 0.17 -0.04 2.88 3.00 1aifA1 ASN 211 HB3 -0.02 0.07 0.03 -0.04 2.79 2.83 1aifA1 ASN 211 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 1aifA1 ASN 211 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 1aifA1 ARG 212 H 0.03 0.14 0.05 -0.55 8.46 8.14 1aifA1 ARG 212 HA 0.08 -0.05 0.48 -0.75 4.34 4.10 1aifA1 ARG 212 HB2 -0.02 -0.06 -0.14 -0.04 1.90 1.65 1aifA1 ARG 212 HB3 -0.01 0.19 -0.03 -0.04 1.80 1.92 1aifA1 ARG 212 HG2 -0.05 -0.18 0.10 -0.04 1.67 1.50 1aifA1 ARG 212 HG3 -0.09 0.39 0.40 -0.04 1.67 2.33 1aifA1 ARG 212 HD2 -0.11 0.05 0.06 -0.04 3.22 3.18 1aifA1 ARG 212 HD3 -0.08 0.01 -0.06 -0.04 3.22 3.05 1aifA1 ASN 213 H 0.11 -0.06 0.17 -0.55 8.53 8.20 1aifA1 ASN 213 HA 0.03 0.22 0.79 -0.75 4.76 5.05 1aifA1 ASN 213 HB2 0.03 0.03 0.06 -0.04 2.88 2.97 1aifA1 ASN 213 HB3 0.06 -0.06 0.05 -0.04 2.79 2.79 1aifA1 ASN 213 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 1aifA1 ASN 213 HD22 0.00 0.00 0.03 -0.04 7.74 7.74 1aifA1 GLU 214 H 0.07 -0.15 0.15 -0.55 8.60 8.12 1aifA1 GLU 214 HA 0.02 0.15 0.77 -0.75 4.29 4.48 1aifA1 GLU 214 HB2 0.03 0.04 0.02 -0.04 2.09 2.13 1aifA1 GLU 214 HB3 0.04 0.04 0.10 -0.04 1.99 2.12 1aifA1 GLU 214 HG2 0.12 0.08 0.03 -0.04 2.34 2.54 1aifA1 GLU 214 HG3 0.12 -0.15 0.16 -0.04 2.34 2.43 1aifA1 CYS 215 H 0.00 0.01 -0.04 -0.55 8.50 7.93 1aifA1 CYS 215 HA -0.01 0.26 0.50 -0.75 4.58 4.57 1aifA1 CYS 215 HB2 -0.03 -0.02 -0.04 -0.04 2.97 2.85 1aifA1 CYS 215 HB3 -0.05 0.04 0.06 -0.04 2.97 2.98