============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 1 0.900 77.586 14.698 69.370 -99.200 -91.000 TYR 11 0.840 60.833 20.491 59.738 -99.200 -91.000 HIS 12 0.900 61.395 27.867 52.271 -99.200 -91.000 HIS 19 0.900 50.763 22.457 42.071 -99.200 -91.000 PHE 21 1.000 55.796 21.264 46.329 -99.200 -91.000 TYR 30 0.840 60.954 15.211 72.853 -99.200 -91.000 PHE 32 1.000 70.750 13.288 72.734 -99.200 -91.000 PHE 49 1.000 52.520 17.308 44.991 -99.200 -91.000 PHE 61 1.000 65.057 15.662 65.825 -99.200 -91.000 TYR 64 0.840 72.900 6.308 64.978 -99.200 -91.000 TYR 71 0.840 78.253 11.349 58.603 -99.200 -91.000 PHE 72 1.000 72.870 10.333 60.053 -99.200 -91.000 TYR 80 0.840 72.410 15.783 58.637 -99.200 -91.000 TRP 82 1.040 68.556 14.702 54.124 -99.200 -91.000 TRP6 82 1.020 66.910 14.303 52.461 -99.200 -91.000 PHE 86 1.000 62.496 11.168 47.662 -99.200 -91.000 PHE 88 1.000 57.730 7.989 44.312 -99.200 -91.000 TYR 110 0.840 65.877 28.048 61.615 -99.200 -91.000 HIS 111 0.900 64.945 20.263 59.876 -99.200 -91.000 PHE 115 1.000 59.940 15.499 46.766 -99.200 -91.000 PHE 120 1.000 55.588 11.370 41.610 -99.200 -91.000 TRP 134 1.040 55.945 7.221 52.616 -99.200 -91.000 TRP6 134 1.020 56.836 6.167 50.695 -99.200 -91.000 TYR 157 0.840 57.595 -2.372 49.333 -99.200 -91.000 TYR 166 0.840 53.511 4.435 43.883 -99.200 -91.000 PHE 170 1.000 62.179 7.021 50.460 -99.200 -91.000 TYR 174 0.840 71.626 9.737 55.173 -99.200 -91.000 TRP 186 1.040 77.240 -3.566 57.251 -99.200 -91.000 TRP6 186 1.020 75.079 -4.352 57.799 -99.200 -91.000 HIS 187 0.900 74.480 2.558 61.359 -99.200 -91.000 PHE 188 1.000 70.324 -3.978 58.730 -99.200 -91.000 HIS 191 0.900 64.141 5.060 58.870 -99.200 -91.000 TRP 206 1.040 51.346 16.971 55.824 -99.200 -91.000 TRP6 206 1.020 51.217 18.387 53.928 -99.200 -91.000 HIS 211 0.900 60.628 5.401 67.903 -99.200 -91.000 PHE 215 1.000 66.739 -1.312 66.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xaeA1 HIS 6 HA 0.01 0.03 0.12 -0.75 4.63 4.05 1xaeA1 HIS 6 HB2 0.05 -0.11 -0.00 -0.04 3.26 3.17 1xaeA1 HIS 6 HB3 0.01 0.07 0.10 -0.04 3.20 3.34 1xaeA1 HIS 6 HD2 -0.02 0.10 0.04 -0.04 6.97 7.05 1xaeA1 HIS 6 HE1 -0.03 -0.03 -0.06 -0.04 7.75 7.59 1xaeA1 GLY 7 H 0.07 0.27 0.12 -0.55 8.43 8.34 1xaeA1 GLY 7 HA2 0.05 -0.02 0.30 -0.51 4.01 3.82 1xaeA1 GLY 7 HA3 0.06 0.13 0.77 -0.51 4.01 4.47 1xaeA1 LEU 8 H 0.17 0.07 -0.07 -0.55 8.37 7.99 1xaeA1 LEU 8 HA 0.08 0.09 0.50 -0.75 4.35 4.26 1xaeA1 LEU 8 HB2 0.39 -0.02 0.01 -0.04 1.64 1.97 1xaeA1 LEU 8 HB3 0.03 0.11 -0.03 -0.04 1.64 1.70 1xaeA1 LEU 8 HG 0.08 0.00 -0.20 -0.04 1.64 1.49 1xaeA1 LEU 8 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.84 1xaeA1 LEU 8 HD23 -0.11 -0.00 -0.10 -0.04 0.89 0.64 1xaeA1 LYS 9 H 0.08 0.13 0.14 -0.55 8.42 8.22 1xaeA1 LYS 9 HA 0.12 0.11 0.71 -0.75 4.32 4.51 1xaeA1 LYS 9 HB2 0.06 0.08 0.17 -0.04 1.87 2.13 1xaeA1 LYS 9 HB3 0.08 -0.08 0.20 -0.04 1.79 1.96 1xaeA1 LYS 9 HG2 0.05 0.07 0.11 -0.04 1.46 1.65 1xaeA1 LYS 9 HG3 0.06 -0.08 0.11 -0.04 1.46 1.51 1xaeA1 LYS 9 HD2 0.08 0.02 -0.46 -0.04 1.69 1.29 1xaeA1 LYS 9 HD3 0.05 0.13 -0.07 -0.04 1.68 1.75 1xaeA1 LYS 9 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1xaeA1 LYS 9 HE3 0.04 -0.07 0.01 -0.04 2.99 2.93 1xaeA1 GLU 10 H 0.14 0.13 0.19 -0.55 8.60 8.52 1xaeA1 GLU 10 HA 0.46 0.04 0.53 -0.75 4.29 4.57 1xaeA1 GLU 10 HB2 0.13 0.00 0.18 -0.04 2.09 2.36 1xaeA1 GLU 10 HB3 0.22 0.03 0.02 -0.04 1.99 2.21 1xaeA1 GLU 10 HG2 0.13 0.00 0.02 -0.04 2.34 2.45 1xaeA1 GLU 10 HG3 0.27 -0.05 0.10 -0.04 2.34 2.61 1xaeA1 GLU 11 H 0.14 0.05 0.04 -0.55 8.60 8.29 1xaeA1 GLU 11 HA -0.36 0.37 1.10 -0.75 4.29 4.65 1xaeA1 GLU 11 HB2 0.48 -0.05 0.01 -0.04 2.09 2.49 1xaeA1 GLU 11 HB3 0.11 -0.04 0.11 -0.04 1.99 2.12 1xaeA1 GLU 11 HG2 -0.18 0.10 -0.06 -0.04 2.34 2.15 1xaeA1 GLU 11 HG3 -0.55 -0.00 0.05 -0.04 2.34 1.79 1xaeA1 MET 12 H -0.24 0.73 0.46 -0.55 8.47 8.87 1xaeA1 MET 12 HA 0.00 0.27 1.07 -0.75 4.52 5.11 1xaeA1 MET 12 HB2 0.23 -0.08 -0.08 -0.04 2.15 2.18 1xaeA1 MET 12 HB3 0.11 0.11 0.07 -0.04 2.03 2.27 1xaeA1 MET 12 HG2 0.00 -0.06 -0.79 -0.04 2.63 1.74 1xaeA1 MET 12 HG3 -0.06 -0.03 -0.16 -0.04 2.56 2.27 1xaeA1 MET 12 HE3 0.02 0.11 0.07 -0.04 2.10 2.27 1xaeA1 THR 13 H 0.01 0.53 0.43 -0.55 8.28 8.71 1xaeA1 THR 13 HA -0.02 0.40 1.30 -0.75 4.39 5.31 1xaeA1 THR 13 HB -0.05 -0.03 0.16 -0.04 4.32 4.37 1xaeA1 THR 13 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 1xaeA1 MET 14 H -0.04 0.53 0.44 -0.55 8.47 8.85 1xaeA1 MET 14 HA -0.21 0.03 0.86 -0.75 4.52 4.44 1xaeA1 MET 14 HB2 -0.03 0.11 0.01 -0.04 2.15 2.20 1xaeA1 MET 14 HB3 0.11 -0.03 0.01 -0.04 2.03 2.08 1xaeA1 MET 14 HG2 0.08 -0.11 -0.15 -0.04 2.63 2.41 1xaeA1 MET 14 HG3 0.08 0.03 -0.28 -0.04 2.56 2.35 1xaeA1 MET 14 HE3 -0.47 -0.00 -0.51 -0.04 2.10 1.07 1xaeA1 LYS 15 H -0.49 0.70 0.35 -0.55 8.42 8.43 1xaeA1 LYS 15 HA -0.20 0.25 1.09 -0.75 4.32 4.71 1xaeA1 LYS 15 HB2 -0.96 -0.07 -0.01 -0.04 1.87 0.80 1xaeA1 LYS 15 HB3 -0.13 0.01 0.02 -0.04 1.79 1.64 1xaeA1 LYS 15 HG2 -0.16 0.09 0.13 -0.04 1.46 1.48 1xaeA1 LYS 15 HG3 -0.25 -0.06 -0.03 -0.04 1.46 1.08 1xaeA1 LYS 15 HD2 0.07 -0.06 0.05 -0.04 1.69 1.71 1xaeA1 LYS 15 HD3 0.01 0.15 0.26 -0.04 1.68 2.07 1xaeA1 LYS 15 HE2 0.00 -0.06 0.04 -0.04 2.99 2.93 1xaeA1 LYS 15 HE3 0.02 -0.03 0.06 -0.04 2.99 3.00 1xaeA1 TYR 16 H 0.09 0.58 0.23 -0.55 8.29 8.64 1xaeA1 TYR 16 HA 0.16 0.29 1.07 -0.75 4.56 5.32 1xaeA1 TYR 16 HB2 0.00 -0.11 -0.07 -0.04 3.06 2.85 1xaeA1 TYR 16 HB3 0.04 0.04 -0.14 -0.04 2.98 2.88 1xaeA1 TYR 16 HD2 -0.03 -0.03 -0.37 -0.04 7.15 6.68 1xaeA1 TYR 16 HE2 -0.49 0.00 -0.37 -0.04 6.85 5.95 1xaeA1 HIS 17 H 0.24 0.46 0.21 -0.55 8.41 8.78 1xaeA1 HIS 17 HA 0.10 0.24 0.94 -0.75 4.63 5.14 1xaeA1 HIS 17 HB2 0.07 0.01 0.06 -0.04 3.26 3.36 1xaeA1 HIS 17 HB3 0.07 -0.01 0.21 -0.04 3.20 3.43 1xaeA1 HIS 17 HD2 0.05 0.05 0.01 -0.04 6.97 7.04 1xaeA1 HIS 17 HE1 -0.00 -0.03 -0.05 -0.04 7.75 7.63 1xaeA1 MET 18 H 0.03 0.86 0.34 -0.55 8.47 9.15 1xaeA1 MET 18 HA -0.09 0.25 1.20 -0.75 4.52 5.12 1xaeA1 MET 18 HB2 0.11 0.01 -0.08 -0.04 2.15 2.15 1xaeA1 MET 18 HB3 0.15 -0.10 0.07 -0.04 2.03 2.11 1xaeA1 MET 18 HG2 0.16 -0.00 -0.50 -0.04 2.63 2.24 1xaeA1 MET 18 HG3 0.13 0.02 -0.19 -0.04 2.56 2.48 1xaeA1 MET 18 HE3 0.15 0.04 -0.14 -0.04 2.10 2.11 1xaeA1 GLU 19 H -0.15 0.90 0.44 -0.55 8.60 9.24 1xaeA1 GLU 19 HA -0.22 0.20 1.07 -0.75 4.29 4.58 1xaeA1 GLU 19 HB2 -0.16 0.12 0.30 -0.04 2.09 2.31 1xaeA1 GLU 19 HB3 -0.13 -0.03 0.10 -0.04 1.99 1.88 1xaeA1 GLU 19 HG2 -0.10 0.04 0.07 -0.04 2.34 2.31 1xaeA1 GLU 19 HG3 -0.30 -0.01 -0.07 -0.04 2.34 1.91 1xaeA1 GLY 20 H -0.70 0.55 0.25 -0.55 8.43 7.99 1xaeA1 GLY 20 HA2 -0.20 0.25 0.81 -0.51 4.01 4.36 1xaeA1 GLY 20 HA3 -0.66 0.02 0.28 -0.51 4.01 3.14 1xaeA1 VAL 22 HA 0.09 -0.02 0.45 -0.75 4.13 3.90 1xaeA1 VAL 22 HB -1.01 0.06 0.02 -0.04 2.12 1.15 1xaeA1 VAL 22 HG13 -0.51 -0.03 -0.25 -0.04 0.97 0.14 1xaeA1 VAL 22 HG23 0.04 -0.03 -0.03 -0.04 0.95 0.89 1xaeA1 ASN 23 H 0.10 0.71 0.41 -0.55 8.53 9.19 1xaeA1 ASN 23 HA 0.08 -0.10 0.47 -0.75 4.76 4.45 1xaeA1 ASN 23 HB2 0.07 0.26 -0.16 -0.04 2.88 3.01 1xaeA1 ASN 23 HB3 0.08 0.01 0.28 -0.04 2.79 3.12 1xaeA1 ASN 23 HD21 0.18 -0.06 0.07 -0.04 7.03 7.18 1xaeA1 ASN 23 HD22 0.09 0.09 0.04 -0.04 7.74 7.92 1xaeA1 GLY 24 H 0.08 0.12 -0.19 -0.55 8.43 7.90 1xaeA1 GLY 24 HA2 0.06 -0.04 0.26 -0.51 4.01 3.78 1xaeA1 GLY 24 HA3 0.08 0.12 0.58 -0.51 4.01 4.28 1xaeA1 HIS 25 H 0.22 0.42 -0.62 -0.55 8.41 7.89 1xaeA1 HIS 25 HA 0.13 0.04 0.76 -0.75 4.63 4.80 1xaeA1 HIS 25 HB2 0.17 -0.03 0.06 -0.04 3.26 3.42 1xaeA1 HIS 25 HB3 0.29 0.08 0.17 -0.04 3.20 3.69 1xaeA1 HIS 25 HD2 0.55 -0.15 -0.20 -0.04 6.97 7.13 1xaeA1 HIS 25 HE1 0.08 -0.05 0.02 -0.04 7.75 7.75 1xaeA1 LYS 26 H -0.12 0.11 0.24 -0.55 8.42 8.10 1xaeA1 LYS 26 HA -0.11 0.34 0.97 -0.75 4.32 4.76 1xaeA1 LYS 26 HB2 -0.09 -0.08 0.11 -0.04 1.87 1.77 1xaeA1 LYS 26 HB3 -0.12 0.01 0.10 -0.04 1.79 1.74 1xaeA1 PHE 27 H -0.58 0.61 0.32 -0.55 8.34 8.13 1xaeA1 PHE 27 HA -0.01 0.05 0.33 -0.75 4.62 4.24 1xaeA1 PHE 27 HB2 0.14 0.03 0.07 -0.04 3.15 3.35 1xaeA1 PHE 27 HB3 0.19 0.13 -0.24 -0.04 3.06 3.10 1xaeA1 PHE 27 HD2 0.24 0.12 -0.46 -0.04 7.28 7.14 1xaeA1 PHE 27 HE2 0.09 0.06 -0.31 -0.04 7.38 7.18 1xaeA1 PHE 27 HZ 0.08 -0.03 -0.13 -0.04 7.32 7.20 1xaeA1 VAL 28 H 0.27 0.78 0.28 -0.55 8.24 9.02 1xaeA1 VAL 28 HA 0.08 0.33 1.03 -0.75 4.13 4.82 1xaeA1 VAL 28 HB 0.09 -0.09 0.02 -0.04 2.12 2.10 1xaeA1 VAL 28 HG13 0.16 -0.01 -0.18 -0.04 0.97 0.89 1xaeA1 VAL 28 HG23 0.03 0.02 -0.14 -0.04 0.95 0.82 1xaeA1 ILE 29 H 0.17 0.62 0.33 -0.55 8.25 8.81 1xaeA1 ILE 29 HA 0.08 0.10 1.15 -0.75 4.18 4.76 1xaeA1 ILE 29 HB 0.16 -0.05 0.06 -0.04 1.89 2.02 1xaeA1 ILE 29 HG12 0.15 0.12 -0.05 -0.04 1.49 1.66 1xaeA1 ILE 29 HG13 0.38 -0.12 -0.37 -0.04 1.21 1.06 1xaeA1 ILE 29 HG23 -0.12 0.04 -0.02 -0.04 0.93 0.79 1xaeA1 ILE 29 HD13 0.24 -0.00 -0.14 -0.04 0.88 0.94 1xaeA1 THR 30 H 0.01 0.27 0.33 -0.55 8.28 8.34 1xaeA1 THR 30 HA 0.16 0.31 1.01 -0.75 4.39 5.12 1xaeA1 THR 30 HB 0.07 0.08 0.21 -0.04 4.32 4.64 1xaeA1 THR 30 HG23 0.14 -0.02 -0.04 -0.04 1.22 1.27 1xaeA1 GLY 31 H 0.15 0.63 0.47 -0.55 8.43 9.14 1xaeA1 GLY 31 HA2 -0.02 0.29 0.91 -0.51 4.01 4.68 1xaeA1 GLY 31 HA3 0.08 -0.04 0.38 -0.51 4.01 3.92 1xaeA1 GLU 32 H 0.06 0.56 0.43 -0.55 8.60 9.10 1xaeA1 GLU 32 HA 0.08 0.29 0.85 -0.75 4.29 4.76 1xaeA1 GLU 32 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 1xaeA1 GLU 32 HB3 0.01 0.05 0.12 -0.04 1.99 2.13 1xaeA1 GLU 32 HG2 -0.01 0.00 -0.03 -0.04 2.34 2.27 1xaeA1 GLU 32 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 1xaeA1 GLY 33 H 0.05 0.46 0.42 -0.55 8.43 8.82 1xaeA1 GLY 33 HA2 0.02 0.17 0.83 -0.51 4.01 4.51 1xaeA1 GLY 33 HA3 0.08 0.02 0.37 -0.51 4.01 3.98 1xaeA1 ILE 34 H -0.02 0.52 0.42 -0.55 8.25 8.62 1xaeA1 ILE 34 HA -0.06 0.42 1.20 -0.75 4.18 5.00 1xaeA1 ILE 34 HB 0.03 -0.04 0.18 -0.04 1.89 2.02 1xaeA1 ILE 34 HG12 -0.00 -0.00 -0.15 -0.04 1.49 1.29 1xaeA1 ILE 34 HG13 0.03 -0.04 -0.00 -0.04 1.21 1.15 1xaeA1 ILE 34 HG23 -0.09 -0.01 -0.04 -0.04 0.93 0.75 1xaeA1 ILE 34 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 1xaeA1 GLY 35 H -0.19 0.63 0.47 -0.55 8.43 8.80 1xaeA1 GLY 35 HA2 -0.04 0.13 0.87 -0.51 4.01 4.47 1xaeA1 GLY 35 HA3 0.05 0.02 0.31 -0.51 4.01 3.88 1xaeA1 TYR 36 H 0.38 0.89 0.25 -0.55 8.29 9.26 1xaeA1 TYR 36 HA 0.13 0.53 1.10 -0.75 4.56 5.57 1xaeA1 TYR 36 HB2 0.09 -0.07 0.21 -0.04 3.06 3.25 1xaeA1 TYR 36 HB3 0.10 -0.04 0.19 -0.04 2.98 3.19 1xaeA1 TYR 36 HD2 0.09 0.12 -0.13 -0.04 7.15 7.19 1xaeA1 TYR 36 HE2 0.06 -0.02 -0.11 -0.04 6.85 6.73 1xaeA1 PRO 37 HA -0.72 0.06 0.28 -0.51 4.44 3.56 1xaeA1 PRO 37 HB2 -1.37 0.04 -0.04 -0.04 2.28 0.87 1xaeA1 PRO 37 HB3 -0.79 0.01 -0.04 -0.04 2.02 1.16 1xaeA1 PRO 37 HG2 -0.22 0.50 0.04 -0.04 2.03 2.30 1xaeA1 PRO 37 HG3 -0.37 -0.05 -0.10 -0.04 2.03 1.47 1xaeA1 PRO 37 HD2 0.02 0.60 0.11 -0.04 3.68 4.37 1xaeA1 PRO 37 HD3 -0.09 0.09 -0.28 -0.04 3.65 3.33 1xaeA1 PHE 38 H -0.07 0.20 -0.16 -0.55 8.34 7.75 1xaeA1 PHE 38 HA 0.04 0.17 0.57 -0.75 4.62 4.64 1xaeA1 PHE 38 HB2 0.06 -0.02 0.07 -0.04 3.15 3.22 1xaeA1 PHE 38 HB3 0.04 0.01 0.10 -0.04 3.06 3.16 1xaeA1 PHE 38 HD2 0.03 0.01 0.01 -0.04 7.28 7.29 1xaeA1 PHE 38 HE2 0.03 0.05 -0.23 -0.04 7.38 7.18 1xaeA1 PHE 38 HZ 0.03 -0.00 -0.06 -0.04 7.32 7.24 1xaeA1 LYS 39 H 0.19 0.17 -0.30 -0.55 8.42 7.92 1xaeA1 LYS 39 HA 0.11 0.13 0.70 -0.75 4.32 4.51 1xaeA1 LYS 39 HB2 0.23 -0.01 0.18 -0.04 1.87 2.22 1xaeA1 LYS 39 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 1xaeA1 GLY 40 H 0.10 0.46 -0.15 -0.55 8.43 8.30 1xaeA1 GLY 40 HA2 0.14 -0.05 -0.16 -0.51 4.01 3.43 1xaeA1 GLY 40 HA3 0.16 0.09 0.50 -0.51 4.01 4.25 1xaeA1 LYS 41 H 0.23 0.19 -0.00 -0.55 8.42 8.28 1xaeA1 LYS 41 HA 0.11 0.51 1.17 -0.75 4.32 5.36 1xaeA1 LYS 41 HB2 0.14 -0.11 0.01 -0.04 1.87 1.87 1xaeA1 LYS 41 HB3 0.04 0.01 0.04 -0.04 1.79 1.84 1xaeA1 LYS 41 HG2 -0.54 0.03 -0.06 -0.04 1.46 0.84 1xaeA1 LYS 41 HG3 -0.26 0.11 -0.62 -0.04 1.46 0.64 1xaeA1 LYS 41 HD2 -0.15 -0.03 -0.06 -0.04 1.69 1.40 1xaeA1 LYS 41 HD3 -0.13 -0.04 -0.06 -0.04 1.68 1.41 1xaeA1 LYS 41 HE2 -0.96 0.00 -0.05 -0.04 2.99 1.95 1xaeA1 LYS 41 HE3 -0.39 0.04 -0.03 -0.04 2.99 2.57 1xaeA1 GLN 42 H 0.08 0.56 0.36 -0.55 8.47 8.91 1xaeA1 GLN 42 HA -0.01 0.14 0.76 -0.75 4.36 4.50 1xaeA1 GLN 42 HB2 -0.27 -0.01 -0.15 -0.04 2.15 1.67 1xaeA1 GLN 42 HB3 -0.65 -0.00 -0.01 -0.04 2.02 1.31 1xaeA1 GLN 42 HG2 0.04 0.03 -0.43 -0.04 2.40 2.00 1xaeA1 GLN 42 HG3 -0.03 -0.08 -0.03 -0.04 2.39 2.21 1xaeA1 GLN 42 HE21 0.07 0.12 -0.15 -0.04 6.97 6.97 1xaeA1 GLN 42 HE22 0.10 0.05 -0.19 -0.04 7.69 7.61 1xaeA1 THR 43 H -0.03 0.65 0.32 -0.55 8.28 8.67 1xaeA1 THR 43 HA 0.00 0.31 1.09 -0.75 4.39 5.04 1xaeA1 THR 43 HB 0.04 -0.05 0.21 -0.04 4.32 4.48 1xaeA1 THR 43 HG23 0.02 0.02 -0.06 -0.04 1.22 1.16 1xaeA1 ILE 44 H -0.05 0.46 0.20 -0.55 8.25 8.30 1xaeA1 ILE 44 HA -0.05 0.26 1.30 -0.75 4.18 4.95 1xaeA1 ILE 44 HB -0.17 0.05 -0.12 -0.04 1.89 1.60 1xaeA1 ILE 44 HG12 -0.20 -0.10 -0.11 -0.04 1.49 1.03 1xaeA1 ILE 44 HG13 -0.32 0.01 -0.44 -0.04 1.21 0.42 1xaeA1 ILE 44 HG23 -0.20 0.01 -0.38 -0.04 0.93 0.32 1xaeA1 ILE 44 HD13 -0.96 0.01 -0.26 -0.04 0.88 -0.37 1xaeA1 ASN 45 H -0.07 0.86 0.46 -0.55 8.53 9.23 1xaeA1 ASN 45 HA -0.16 0.16 1.07 -0.75 4.76 5.08 1xaeA1 ASN 45 HB2 -0.06 -0.01 0.25 -0.04 2.88 3.02 1xaeA1 ASN 45 HB3 -0.09 0.03 0.05 -0.04 2.79 2.74 1xaeA1 ASN 45 HD21 -0.02 -0.01 -0.09 -0.04 7.03 6.87 1xaeA1 ASN 45 HD22 -0.06 0.05 0.01 -0.04 7.74 7.70 1xaeA1 LEU 46 H -0.49 0.62 0.30 -0.55 8.37 8.27 1xaeA1 LEU 46 HA -0.32 0.36 1.00 -0.75 4.35 4.64 1xaeA1 LEU 46 HB2 -1.64 -0.01 0.04 -0.04 1.64 -0.01 1xaeA1 LEU 46 HB3 -0.72 0.02 0.02 -0.04 1.64 0.92 1xaeA1 LEU 46 HG -0.37 -0.15 -0.62 -0.04 1.64 0.47 1xaeA1 LEU 46 HD13 -0.09 0.00 -0.21 -0.04 0.93 0.58 1xaeA1 LEU 46 HD23 -0.24 0.02 -0.27 -0.04 0.89 0.36 1xaeA1 VAL 48 HA 0.07 -0.02 0.42 -0.75 4.13 3.85 1xaeA1 VAL 48 HB 0.07 -0.10 0.23 -0.04 2.12 2.29 1xaeA1 VAL 48 HG13 0.13 -0.04 -0.19 -0.04 0.97 0.83 1xaeA1 VAL 48 HG23 0.18 0.00 -0.02 -0.04 0.95 1.08 1xaeA1 ILE 49 H 0.07 0.49 0.45 -0.55 8.25 8.71 1xaeA1 ILE 49 HA 0.03 0.16 0.86 -0.75 4.18 4.48 1xaeA1 ILE 49 HB 0.03 -0.02 0.17 -0.04 1.89 2.02 1xaeA1 ILE 49 HG12 0.09 0.07 -0.10 -0.04 1.49 1.50 1xaeA1 ILE 49 HG13 0.06 -0.03 -0.18 -0.04 1.21 1.02 1xaeA1 ILE 49 HG23 0.03 -0.01 0.03 -0.04 0.93 0.94 1xaeA1 ILE 49 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.83 1xaeA1 GLU 50 H 0.11 0.36 0.10 -0.55 8.60 8.62 1xaeA1 GLU 50 HA 0.06 0.13 0.69 -0.75 4.29 4.42 1xaeA1 GLU 50 HB2 0.08 -0.05 -0.14 -0.04 2.09 1.94 1xaeA1 GLU 50 HB3 0.06 -0.02 -0.15 -0.04 1.99 1.85 1xaeA1 GLU 50 HG2 0.03 -0.02 0.09 -0.04 2.34 2.39 1xaeA1 GLU 50 HG3 0.04 0.17 0.08 -0.04 2.34 2.59 1xaeA1 GLY 51 H 0.07 0.19 0.14 -0.55 8.43 8.28 1xaeA1 GLY 51 HA2 0.04 0.05 0.36 -0.51 4.01 3.96 1xaeA1 GLY 51 HA3 0.11 0.22 0.60 -0.51 4.01 4.43 1xaeA1 GLY 52 H 0.11 -0.01 -0.42 -0.55 8.43 7.56 1xaeA1 GLY 52 HA2 0.07 0.01 0.27 -0.51 4.01 3.85 1xaeA1 GLY 52 HA3 0.07 0.02 0.20 -0.51 4.01 3.79 1xaeA1 PRO 53 HA -0.00 -0.04 0.37 -0.51 4.44 4.26 1xaeA1 PRO 53 HB2 -0.08 0.15 -0.12 -0.04 2.28 2.18 1xaeA1 PRO 53 HB3 -0.03 -0.04 0.05 -0.04 2.02 1.96 1xaeA1 PRO 53 HG2 -0.03 0.05 0.03 -0.04 2.03 2.04 1xaeA1 PRO 53 HG3 -0.01 0.00 0.02 -0.04 2.03 2.00 1xaeA1 PRO 53 HD2 0.01 0.10 0.31 -0.04 3.68 4.06 1xaeA1 PRO 53 HD3 0.02 0.07 0.06 -0.04 3.65 3.76 1xaeA1 LEU 54 H -0.16 0.02 0.11 -0.55 8.37 7.79 1xaeA1 LEU 54 HA -0.33 0.31 0.54 -0.75 4.35 4.10 1xaeA1 LEU 54 HB2 -0.70 -0.02 0.06 -0.04 1.64 0.94 1xaeA1 LEU 54 HB3 -1.65 -0.05 -0.04 -0.04 1.64 -0.14 1xaeA1 LEU 54 HG -0.14 -0.10 -0.03 -0.04 1.64 1.33 1xaeA1 LEU 54 HD13 -0.37 -0.02 -0.11 -0.04 0.93 0.39 1xaeA1 LEU 54 HD23 -0.07 0.08 -0.17 -0.04 0.89 0.68 1xaeA1 PRO 55 HA -0.21 0.11 0.44 -0.51 4.44 4.27 1xaeA1 PRO 55 HB2 -0.06 -0.02 -0.03 -0.04 2.28 2.12 1xaeA1 PRO 55 HB3 -0.16 0.00 0.13 -0.04 2.02 1.94 1xaeA1 PRO 55 HG2 -0.66 0.02 0.07 -0.04 2.03 1.42 1xaeA1 PRO 55 HG3 -0.82 0.04 0.09 -0.04 2.03 1.30 1xaeA1 PRO 55 HD2 -0.69 0.04 0.22 -0.04 3.68 3.20 1xaeA1 PRO 55 HD3 -0.59 0.50 0.32 -0.04 3.65 3.84 1xaeA1 PHE 56 H -0.87 0.03 -0.38 -0.55 8.34 6.56 1xaeA1 PHE 56 HA -0.23 0.41 0.88 -0.75 4.62 4.92 1xaeA1 PHE 56 HB2 -0.40 -0.17 -0.09 -0.04 3.15 2.45 1xaeA1 PHE 56 HB3 -0.28 0.02 -0.20 -0.04 3.06 2.56 1xaeA1 PHE 56 HD2 -0.29 0.08 -0.25 -0.04 7.28 6.78 1xaeA1 PHE 56 HE2 -0.20 0.03 -0.16 -0.04 7.38 7.01 1xaeA1 PHE 56 HZ -1.40 0.01 -0.19 -0.04 7.32 5.71 1xaeA1 SER 57 H -0.11 0.11 0.16 -0.55 8.46 8.07 1xaeA1 SER 57 HA -0.25 0.17 0.51 -0.75 4.49 4.16 1xaeA1 SER 57 HB2 -0.17 0.08 0.10 -0.04 3.95 3.92 1xaeA1 SER 57 HB3 -0.16 -0.09 0.19 -0.04 3.93 3.84 1xaeA1 GLU 58 H -0.43 0.28 0.13 -0.55 8.60 8.04 1xaeA1 GLU 58 HA -0.46 0.12 0.29 -0.75 4.29 3.48 1xaeA1 GLU 58 HB2 -1.68 -0.01 -0.05 -0.04 2.09 0.31 1xaeA1 GLU 58 HB3 -1.14 0.09 0.02 -0.04 1.99 0.92 1xaeA1 GLU 58 HG2 -0.52 0.02 0.09 -0.04 2.34 1.89 1xaeA1 GLU 58 HG3 -0.64 -0.02 -0.14 -0.04 2.34 1.49 1xaeA1 ASP 59 H -0.22 0.05 -0.67 -0.55 8.40 7.01 1xaeA1 ASP 59 HA -0.01 0.15 0.38 -0.75 4.63 4.39 1xaeA1 ASP 59 HB2 -0.21 -0.03 -0.18 -0.04 2.71 2.25 1xaeA1 ASP 59 HB3 -0.25 0.01 -0.12 -0.04 2.70 2.30 1xaeA1 ILE 60 H 0.01 0.37 -0.35 -0.55 8.25 7.73 1xaeA1 ILE 60 HA 0.65 0.09 0.32 -0.75 4.18 4.49 1xaeA1 ILE 60 HB 0.39 0.01 -0.09 -0.04 1.89 2.16 1xaeA1 ILE 60 HG12 -0.05 0.35 -0.02 -0.04 1.49 1.72 1xaeA1 ILE 60 HG13 -0.11 0.00 -0.25 -0.04 1.21 0.82 1xaeA1 ILE 60 HG23 0.01 -0.03 -0.12 -0.04 0.93 0.76 1xaeA1 ILE 60 HD13 -0.48 -0.01 -0.19 -0.04 0.88 0.16 1xaeA1 LEU 61 H -0.03 0.21 -0.55 -0.55 8.37 7.44 1xaeA1 LEU 61 HA -0.56 0.13 0.38 -0.75 4.35 3.54 1xaeA1 LEU 61 HB2 0.05 0.10 -0.17 -0.04 1.64 1.58 1xaeA1 LEU 61 HB3 -0.11 0.01 -0.12 -0.04 1.64 1.38 1xaeA1 LEU 61 HG -0.12 -0.06 -0.16 -0.04 1.64 1.26 1xaeA1 LEU 61 HD13 -0.09 0.02 -0.15 -0.04 0.93 0.67 1xaeA1 LEU 61 HD23 -0.63 0.01 -0.25 -0.04 0.89 -0.03 1xaeA1 SER 62 H 0.18 0.16 -0.39 -0.55 8.46 7.85 1xaeA1 SER 62 HA 0.19 0.04 0.16 -0.75 4.49 4.14 1xaeA1 SER 62 HB2 0.40 0.09 -0.03 -0.04 3.95 4.36 1xaeA1 SER 62 HB3 0.21 0.01 -0.19 -0.04 3.93 3.92 1xaeA1 ALA 63 H 0.19 0.14 -0.29 -0.55 8.40 7.89 1xaeA1 ALA 63 HA 0.07 0.12 0.32 -0.75 4.34 4.09 1xaeA1 ALA 63 HB3 -0.03 -0.00 -0.10 -0.04 1.41 1.23 1xaeA1 GLY 64 H 0.28 0.43 -0.78 -0.55 8.43 7.82 1xaeA1 GLY 64 HA2 0.89 0.10 0.28 -0.51 4.01 4.77 1xaeA1 GLY 64 HA3 0.51 -0.01 0.00 -0.51 4.01 4.00 1xaeA1 ASP 69 HA 0.47 -0.09 0.12 -0.75 4.63 4.38 1xaeA1 ASP 69 HB2 0.31 0.07 -0.09 -0.04 2.71 2.96 1xaeA1 ASP 69 HB3 0.48 -0.03 -0.05 -0.04 2.70 3.06 1xaeA1 ARG 70 H 0.16 0.14 -0.09 -0.55 8.46 8.11 1xaeA1 ARG 70 HA -0.17 0.19 0.09 -0.75 4.34 3.70 1xaeA1 ARG 70 HB2 -1.37 -0.03 -0.08 -0.04 1.90 0.38 1xaeA1 ARG 70 HB3 -2.14 -0.02 -0.08 -0.04 1.80 -0.49 1xaeA1 ARG 70 HG2 -0.30 0.04 -0.16 -0.04 1.67 1.21 1xaeA1 ARG 70 HG3 -1.00 -0.04 -0.15 -0.04 1.67 0.45 1xaeA1 ARG 70 HD2 -0.09 -0.01 -0.19 -0.04 3.22 2.89 1xaeA1 ARG 70 HD3 -0.39 -0.04 -0.15 -0.04 3.22 2.60 1xaeA1 ILE 71 H 0.22 0.02 -0.79 -0.55 8.25 7.16 1xaeA1 ILE 71 HA -0.03 -0.04 0.23 -0.75 4.18 3.59 1xaeA1 ILE 71 HB 0.19 -0.00 -0.16 -0.04 1.89 1.88 1xaeA1 ILE 71 HG12 0.03 0.02 -0.35 -0.04 1.49 1.14 1xaeA1 ILE 71 HG13 0.30 -0.09 -0.21 -0.04 1.21 1.17 1xaeA1 ILE 71 HG23 -0.47 0.00 -0.26 -0.04 0.93 0.16 1xaeA1 ILE 71 HD13 0.21 0.02 -0.18 -0.04 0.88 0.89 1xaeA1 PHE 72 H 0.37 0.45 -0.40 -0.55 8.34 8.21 1xaeA1 PHE 72 HA 0.00 0.04 0.47 -0.75 4.62 4.38 1xaeA1 PHE 72 HB2 0.07 0.19 -0.03 -0.04 3.15 3.34 1xaeA1 PHE 72 HB3 0.06 -0.04 -0.30 -0.04 3.06 2.73 1xaeA1 PHE 72 HD2 0.07 0.08 -0.21 -0.04 7.28 7.17 1xaeA1 PHE 72 HE2 0.03 -0.10 -0.26 -0.04 7.38 7.00 1xaeA1 PHE 72 HZ 0.00 0.01 -0.26 -0.04 7.32 7.03 1xaeA1 THR 73 H 0.01 0.64 -0.15 -0.55 8.28 8.24 1xaeA1 THR 73 HA 0.10 0.18 0.60 -0.75 4.39 4.52 1xaeA1 THR 73 HB 0.27 0.02 -0.04 -0.04 4.32 4.54 1xaeA1 THR 73 HG23 -0.04 -0.05 -0.35 -0.04 1.22 0.75 1xaeA1 GLU 74 H 0.07 0.71 0.30 -0.55 8.60 9.13 1xaeA1 GLU 74 HA 0.11 0.13 0.66 -0.75 4.29 4.44 1xaeA1 GLU 74 HB2 0.10 0.13 -0.16 -0.04 2.09 2.12 1xaeA1 GLU 74 HB3 0.06 0.05 0.17 -0.04 1.99 2.24 1xaeA1 GLU 74 HG2 -0.08 -0.13 -0.30 -0.04 2.34 1.79 1xaeA1 GLU 74 HG3 0.05 0.09 -0.10 -0.04 2.34 2.34 1xaeA1 TYR 75 H 0.23 0.22 0.30 -0.55 8.29 8.49 1xaeA1 TYR 75 HA -0.09 0.06 0.79 -0.75 4.56 4.56 1xaeA1 TYR 75 HB2 0.01 -0.01 0.14 -0.04 3.06 3.16 1xaeA1 TYR 75 HB3 -0.03 0.24 -0.05 -0.04 2.98 3.09 1xaeA1 TYR 75 HD2 -0.06 0.24 -0.23 -0.04 7.15 7.05 1xaeA1 TYR 75 HE2 -0.09 0.06 -0.10 -0.04 6.85 6.68 1xaeA1 PRO 76 HA -0.01 0.13 0.60 -0.51 4.44 4.65 1xaeA1 PRO 76 HB2 -0.03 -0.20 -0.02 -0.04 2.28 1.98 1xaeA1 PRO 76 HB3 -0.05 0.07 0.12 -0.04 2.02 2.11 1xaeA1 PRO 76 HG2 -0.12 -0.03 -0.06 -0.04 2.03 1.78 1xaeA1 PRO 76 HG3 -0.15 0.17 -0.03 -0.04 2.03 1.97 1xaeA1 PRO 76 HD2 -0.23 0.07 0.16 -0.04 3.68 3.63 1xaeA1 PRO 76 HD3 -0.31 0.34 0.20 -0.04 3.65 3.83 1xaeA1 GLN 77 H 0.01 0.13 0.18 -0.55 8.47 8.23 1xaeA1 GLN 77 HA 0.03 0.21 0.49 -0.75 4.36 4.33 1xaeA1 ASP 78 H -0.01 0.02 -0.12 -0.55 8.40 7.74 1xaeA1 ASP 78 HA -0.02 0.10 0.38 -0.75 4.63 4.34 1xaeA1 ASP 78 HB2 -0.04 0.03 0.02 -0.04 2.71 2.68 1xaeA1 ASP 78 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71 1xaeA1 ILE 79 H 0.00 0.26 -0.81 -0.55 8.25 7.16 1xaeA1 ILE 79 HA -0.05 0.12 0.99 -0.75 4.18 4.49 1xaeA1 ILE 79 HB 0.02 0.06 -0.02 -0.04 1.89 1.92 1xaeA1 ILE 79 HG12 -0.10 0.03 -0.47 -0.04 1.49 0.92 1xaeA1 ILE 79 HG13 -0.08 -0.11 -0.17 -0.04 1.21 0.81 1xaeA1 ILE 79 HG23 -0.34 0.03 -0.07 -0.04 0.93 0.52 1xaeA1 ILE 79 HD13 -0.18 0.01 -0.18 -0.04 0.88 0.49 1xaeA1 VAL 80 H -0.03 0.08 0.09 -0.55 8.24 7.83 1xaeA1 VAL 80 HA -0.05 0.09 0.35 -0.75 4.13 3.77 1xaeA1 VAL 80 HB -0.02 -0.10 -0.12 -0.04 2.12 1.84 1xaeA1 VAL 80 HG13 -0.06 -0.01 -0.45 -0.04 0.97 0.41 1xaeA1 VAL 80 HG23 -0.02 0.04 -0.15 -0.04 0.95 0.78 1xaeA1 ASP 81 H -0.17 0.20 0.07 -0.55 8.40 7.96 1xaeA1 ASP 81 HA -1.05 0.18 0.76 -0.75 4.63 3.77 1xaeA1 ASP 81 HB2 -0.43 0.19 0.08 -0.04 2.71 2.50 1xaeA1 ASP 81 HB3 -0.24 -0.03 0.22 -0.04 2.70 2.61 1xaeA1 TYR 82 H -0.28 0.36 -0.10 -0.55 8.29 7.72 1xaeA1 TYR 82 HA -0.34 0.12 0.26 -0.75 4.56 3.85 1xaeA1 TYR 82 HB2 -0.39 0.05 0.02 -0.04 3.06 2.70 1xaeA1 TYR 82 HB3 -1.17 -0.06 -0.01 -0.04 2.98 1.70 1xaeA1 TYR 82 HD2 -0.62 -0.02 -0.21 -0.04 7.15 6.26 1xaeA1 TYR 82 HE2 -0.05 0.02 -0.22 -0.04 6.85 6.56 1xaeA1 PHE 83 H -0.60 0.09 -0.35 -0.55 8.34 6.92 1xaeA1 PHE 83 HA -0.41 0.10 0.29 -0.75 4.62 3.84 1xaeA1 PHE 83 HB2 -0.22 0.15 -0.29 -0.04 3.15 2.75 1xaeA1 PHE 83 HB3 -0.41 -0.06 -0.26 -0.04 3.06 2.29 1xaeA1 PHE 83 HD2 -0.46 0.05 -0.16 -0.04 7.28 6.67 1xaeA1 PHE 83 HE2 -0.30 0.02 -0.14 -0.04 7.38 6.92 1xaeA1 PHE 83 HZ -0.77 -0.01 -0.16 -0.04 7.32 6.35 1xaeA1 LYS 84 H -0.21 0.12 -0.13 -0.55 8.42 7.65 1xaeA1 LYS 84 HA -0.21 0.06 0.42 -0.75 4.32 3.84 1xaeA1 LYS 84 HB2 -0.19 -0.00 0.14 -0.04 1.87 1.78 1xaeA1 LYS 84 HB3 -0.15 0.03 0.00 -0.04 1.79 1.64 1xaeA1 LYS 84 HG2 -0.21 -0.04 0.01 -0.04 1.46 1.18 1xaeA1 LYS 84 HG3 -0.21 0.01 0.03 -0.04 1.46 1.24 1xaeA1 LYS 84 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 1xaeA1 LYS 84 HD3 -0.28 -0.05 -0.04 -0.04 1.68 1.27 1xaeA1 LYS 84 HE2 -0.54 -0.06 -0.19 -0.04 2.99 2.16 1xaeA1 LYS 84 HE3 -0.65 -0.11 -0.06 -0.04 2.99 2.14 1xaeA1 ASN 85 H -0.45 0.63 -0.12 -0.55 8.53 8.04 1xaeA1 ASN 85 HA -0.91 0.02 0.36 -0.75 4.76 3.48 1xaeA1 ASN 85 HB2 -0.34 0.10 0.01 -0.04 2.88 2.61 1xaeA1 ASN 85 HB3 -0.18 -0.06 0.08 -0.04 2.79 2.59 1xaeA1 ASN 85 HD21 0.13 -0.07 -0.01 -0.04 7.03 7.05 1xaeA1 ASN 85 HD22 0.30 0.05 0.01 -0.04 7.74 8.06 1xaeA1 SER 86 H -0.34 0.15 -0.99 -0.55 8.46 6.74 1xaeA1 SER 86 HA -0.19 -0.01 0.34 -0.75 4.49 3.88 1xaeA1 SER 86 HB2 -0.03 -0.08 0.02 -0.04 3.95 3.82 1xaeA1 SER 86 HB3 -0.28 0.04 0.12 -0.04 3.93 3.77 1xaeA1 CYS 87 H -0.19 0.65 -0.41 -0.55 8.50 7.99 1xaeA1 CYS 87 HA 0.02 -0.13 0.45 -0.75 4.58 4.17 1xaeA1 CYS 87 HB2 0.02 0.12 0.19 -0.04 2.97 3.26 1xaeA1 CYS 87 HB3 0.08 0.27 0.14 -0.04 2.97 3.41 1xaeA1 PRO 88 HA 0.04 0.04 0.42 -0.51 4.44 4.43 1xaeA1 PRO 88 HB2 0.03 -0.03 0.01 -0.04 2.28 2.24 1xaeA1 PRO 88 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 1xaeA1 PRO 88 HG2 0.02 -0.01 0.01 -0.04 2.03 2.00 1xaeA1 PRO 88 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 1xaeA1 PRO 88 HD2 0.01 -0.04 0.30 -0.04 3.68 3.91 1xaeA1 PRO 88 HD3 0.02 0.18 0.40 -0.04 3.65 4.21 1xaeA1 ALA 89 H 0.02 0.27 0.11 -0.55 8.40 8.25 1xaeA1 ALA 89 HA 0.02 0.01 0.63 -0.75 4.34 4.24 1xaeA1 ALA 89 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 1xaeA1 GLY 90 H 0.06 0.50 -0.06 -0.55 8.43 8.38 1xaeA1 GLY 90 HA2 0.20 -0.05 0.12 -0.51 4.01 3.76 1xaeA1 GLY 90 HA3 0.10 0.33 0.74 -0.51 4.01 4.67 1xaeA1 TYR 91 H 0.07 0.34 0.32 -0.55 8.29 8.47 1xaeA1 TYR 91 HA 0.10 0.08 0.74 -0.75 4.56 4.73 1xaeA1 TYR 91 HB2 0.26 0.15 -0.09 -0.04 3.06 3.34 1xaeA1 TYR 91 HB3 0.12 0.03 -0.21 -0.04 2.98 2.89 1xaeA1 TYR 91 HD2 0.35 0.04 -0.21 -0.04 7.15 7.29 1xaeA1 TYR 91 HE2 0.50 -0.01 -0.18 -0.04 6.85 7.11 1xaeA1 THR 92 H 0.30 0.91 0.40 -0.55 8.28 9.35 1xaeA1 THR 92 HA -0.13 0.17 1.13 -0.75 4.39 4.81 1xaeA1 THR 92 HB -0.04 0.09 0.21 -0.04 4.32 4.53 1xaeA1 THR 92 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 1xaeA1 TRP 93 H -0.18 0.68 0.43 -0.55 7.97 8.36 1xaeA1 TRP 93 HA 0.08 0.28 0.96 -0.75 4.62 5.19 1xaeA1 TRP 93 HB2 -0.09 0.05 0.10 -0.04 3.23 3.25 1xaeA1 TRP 93 HB3 0.41 -0.06 -0.09 -0.04 3.23 3.46 1xaeA1 TRP 93 HD1 0.24 -0.05 -0.20 -0.04 7.22 7.17 1xaeA1 TRP 93 HE1 0.16 0.05 -0.27 -0.04 10.20 10.10 1xaeA1 TRP 93 HE3 -0.08 0.01 -0.69 -0.04 7.59 6.79 1xaeA1 TRP 93 HZ2 0.12 0.09 -0.31 -0.04 7.44 7.30 1xaeA1 TRP 93 HZ3 0.01 -0.04 -0.18 -0.04 7.13 6.88 1xaeA1 TRP 93 HH2 0.19 -0.06 -0.22 -0.04 7.19 7.06 1xaeA1 GLY 94 H 0.26 0.51 0.43 -0.55 8.43 9.08 1xaeA1 GLY 94 HA2 0.12 0.37 1.12 -0.51 4.01 5.11 1xaeA1 GLY 94 HA3 0.09 -0.02 0.43 -0.51 4.01 4.00 1xaeA1 ARG 95 H 0.25 0.55 0.41 -0.55 8.46 9.12 1xaeA1 ARG 95 HA -0.09 0.32 1.04 -0.75 4.34 4.86 1xaeA1 ARG 95 HB2 -0.29 -0.02 -0.15 -0.04 1.90 1.40 1xaeA1 ARG 95 HB3 0.20 -0.02 -0.07 -0.04 1.80 1.88 1xaeA1 ARG 95 HG2 -1.30 -0.02 -0.56 -0.04 1.67 -0.24 1xaeA1 ARG 95 HG3 -0.59 -0.01 -0.15 -0.04 1.67 0.88 1xaeA1 ARG 95 HD2 -1.49 -0.01 -0.27 -0.04 3.22 1.41 1xaeA1 ARG 95 HD3 -1.49 -0.06 -0.19 -0.04 3.22 1.44 1xaeA1 SER 96 H -0.17 0.65 0.42 -0.55 8.46 8.80 1xaeA1 SER 96 HA 0.04 0.28 1.12 -0.75 4.49 5.18 1xaeA1 SER 96 HB2 -0.01 0.01 0.14 -0.04 3.95 4.04 1xaeA1 SER 96 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.96 1xaeA1 PHE 97 H 0.25 0.89 0.43 -0.55 8.34 9.36 1xaeA1 PHE 97 HA -0.12 0.28 1.00 -0.75 4.62 5.02 1xaeA1 PHE 97 HB2 0.12 -0.13 0.13 -0.04 3.15 3.23 1xaeA1 PHE 97 HB3 -0.23 -0.05 -0.11 -0.04 3.06 2.63 1xaeA1 PHE 97 HD2 -0.10 0.08 -0.33 -0.04 7.28 6.88 1xaeA1 PHE 97 HE2 -0.16 -0.03 -0.23 -0.04 7.38 6.92 1xaeA1 PHE 97 HZ 0.19 0.01 -0.32 -0.04 7.32 7.16 1xaeA1 LEU 98 H -0.06 0.63 0.20 -0.55 8.37 8.58 1xaeA1 LEU 98 HA 0.05 0.30 1.23 -0.75 4.35 5.18 1xaeA1 LEU 98 HB2 -0.04 -0.08 0.22 -0.04 1.64 1.70 1xaeA1 LEU 98 HB3 0.00 0.07 0.07 -0.04 1.64 1.74 1xaeA1 LEU 98 HG 0.01 -0.03 -0.42 -0.04 1.64 1.16 1xaeA1 LEU 98 HD13 -0.04 0.06 -0.06 -0.04 0.93 0.85 1xaeA1 LEU 98 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1xaeA1 PHE 99 H 0.30 0.55 0.17 -0.55 8.34 8.81 1xaeA1 PHE 99 HA -0.05 0.18 0.78 -0.75 4.62 4.79 1xaeA1 PHE 99 HB2 0.05 -0.02 0.10 -0.04 3.15 3.24 1xaeA1 PHE 99 HB3 0.04 -0.12 0.11 -0.04 3.06 3.05 1xaeA1 PHE 99 HD2 -0.25 0.14 -0.17 -0.04 7.28 6.97 1xaeA1 PHE 99 HE2 0.36 0.01 -0.19 -0.04 7.38 7.52 1xaeA1 PHE 99 HZ 0.55 0.06 -0.15 -0.04 7.32 7.73 1xaeA1 GLU 100 H 0.05 0.60 0.36 -0.55 8.60 9.07 1xaeA1 GLU 100 HA 0.10 0.15 0.45 -0.75 4.29 4.23 1xaeA1 GLU 100 HB2 0.09 0.03 0.15 -0.04 2.09 2.31 1xaeA1 GLU 100 HB3 0.11 0.04 0.28 -0.04 1.99 2.38 1xaeA1 GLU 100 HG2 0.25 0.04 -0.34 -0.04 2.34 2.26 1xaeA1 GLU 100 HG3 0.15 0.03 0.02 -0.04 2.34 2.50 1xaeA1 ASP 101 H 0.45 0.01 -0.17 -0.55 8.40 8.15 1xaeA1 ASP 101 HA 0.13 0.25 0.75 -0.75 4.63 4.99 1xaeA1 ASP 101 HB2 0.07 0.04 0.24 -0.04 2.71 3.01 1xaeA1 ASP 101 HB3 0.13 -0.01 0.10 -0.04 2.70 2.87 1xaeA1 GLY 102 H 0.12 0.40 -0.45 -0.55 8.43 7.96 1xaeA1 GLY 102 HA2 0.04 0.03 0.31 -0.51 4.01 3.87 1xaeA1 GLY 102 HA3 0.02 0.16 0.82 -0.51 4.01 4.50 1xaeA1 ALA 103 H 0.01 -0.15 -0.27 -0.55 8.40 7.44 1xaeA1 ALA 103 HA -0.33 0.16 0.51 -0.75 4.34 3.92 1xaeA1 ALA 103 HB3 -1.22 -0.05 -0.12 -0.04 1.41 -0.02 1xaeA1 VAL 104 H -0.27 0.63 0.40 -0.55 8.24 8.46 1xaeA1 VAL 104 HA 0.07 0.31 1.22 -0.75 4.13 4.98 1xaeA1 VAL 104 HB -0.05 -0.07 0.12 -0.04 2.12 2.08 1xaeA1 VAL 104 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 1xaeA1 VAL 104 HG23 -0.00 0.05 -0.08 -0.04 0.95 0.88 1xaeA1 CYS 105 H 0.14 0.53 0.42 -0.55 8.50 9.05 1xaeA1 CYS 105 HA -0.10 0.43 1.32 -0.75 4.58 5.48 1xaeA1 CYS 105 HB2 0.04 -0.06 0.02 -0.04 2.97 2.92 1xaeA1 CYS 105 HB3 -0.84 0.06 -0.11 -0.04 2.97 2.04 1xaeA1 ILE 106 H -0.25 0.68 0.43 -0.55 8.25 8.56 1xaeA1 ILE 106 HA 0.11 0.35 1.19 -0.75 4.18 5.08 1xaeA1 ILE 106 HB -0.06 -0.03 0.15 -0.04 1.89 1.91 1xaeA1 ILE 106 HG12 0.01 0.03 -0.00 -0.04 1.49 1.49 1xaeA1 ILE 106 HG13 -0.01 -0.08 -0.32 -0.04 1.21 0.76 1xaeA1 ILE 106 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 1xaeA1 ILE 106 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 1xaeA1 CYS 107 H 0.22 0.59 0.39 -0.55 8.50 9.16 1xaeA1 CYS 107 HA -0.03 0.36 1.22 -0.75 4.58 5.38 1xaeA1 CYS 107 HB2 0.23 -0.05 -0.15 -0.04 2.97 2.96 1xaeA1 CYS 107 HB3 0.75 -0.04 -0.03 -0.04 2.97 3.62 1xaeA1 ASN 108 H -0.10 0.59 0.37 -0.55 8.53 8.85 1xaeA1 ASN 108 HA -0.32 0.30 1.36 -0.75 4.76 5.36 1xaeA1 ASN 108 HB2 -0.09 -0.04 0.10 -0.04 2.88 2.81 1xaeA1 ASN 108 HB3 -0.14 0.00 0.09 -0.04 2.79 2.70 1xaeA1 ASN 108 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.97 1xaeA1 ASN 108 HD22 -0.03 -0.07 -0.14 -0.04 7.74 7.46 1xaeA1 VAL 109 H -0.96 0.84 0.42 -0.55 8.24 8.00 1xaeA1 VAL 109 HA -0.40 0.33 1.19 -0.75 4.13 4.50 1xaeA1 VAL 109 HB -2.11 -0.06 0.02 -0.04 2.12 -0.08 1xaeA1 VAL 109 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.68 1xaeA1 VAL 109 HG23 -0.74 -0.00 -0.24 -0.04 0.95 -0.08 1xaeA1 ASP 110 H -0.17 0.45 0.29 -0.55 8.40 8.42 1xaeA1 ASP 110 HA -0.16 0.16 1.09 -0.75 4.63 4.96 1xaeA1 ASP 110 HB2 -0.10 0.00 0.01 -0.04 2.71 2.58 1xaeA1 ASP 110 HB3 -0.07 -0.05 0.25 -0.04 2.70 2.79 1xaeA1 ILE 111 H -0.22 0.64 0.36 -0.55 8.25 8.48 1xaeA1 ILE 111 HA -0.13 0.33 1.06 -0.75 4.18 4.69 1xaeA1 ILE 111 HB -0.29 -0.18 0.20 -0.04 1.89 1.59 1xaeA1 ILE 111 HG12 -0.40 0.04 -0.06 -0.04 1.49 1.03 1xaeA1 ILE 111 HG13 -0.51 -0.10 -0.10 -0.04 1.21 0.47 1xaeA1 ILE 111 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.81 1xaeA1 ILE 111 HD13 0.34 0.01 -0.15 -0.04 0.88 1.04 1xaeA1 THR 112 H -0.08 0.55 0.38 -0.55 8.28 8.58 1xaeA1 THR 112 HA 0.00 0.35 1.02 -0.75 4.39 5.01 1xaeA1 THR 112 HB -0.02 -0.00 0.12 -0.04 4.32 4.37 1xaeA1 THR 112 HG23 -0.04 0.03 -0.25 -0.04 1.22 0.92 1xaeA1 VAL 113 H 0.02 0.31 0.18 -0.55 8.24 8.20 1xaeA1 VAL 113 HA 0.07 0.22 1.38 -0.75 4.13 5.04 1xaeA1 VAL 113 HB 0.04 0.13 0.13 -0.04 2.12 2.38 1xaeA1 VAL 113 HG13 0.04 -0.02 -0.26 -0.04 0.97 0.69 1xaeA1 VAL 113 HG23 0.05 0.01 -0.29 -0.04 0.95 0.68 1xaeA1 SER 114 H 0.13 0.91 0.31 -0.55 8.46 9.26 1xaeA1 SER 114 HA 0.07 0.10 0.70 -0.75 4.49 4.60 1xaeA1 SER 114 HB2 0.37 0.15 0.16 -0.04 3.95 4.59 1xaeA1 SER 114 HB3 0.13 -0.18 0.27 -0.04 3.93 4.10 1xaeA1 VAL 115 H 0.04 0.50 -0.07 -0.55 8.24 8.15 1xaeA1 VAL 115 HA 0.04 0.11 0.33 -0.75 4.13 3.86 1xaeA1 VAL 115 HB 0.02 -0.11 0.18 -0.04 2.12 2.17 1xaeA1 VAL 115 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 1xaeA1 VAL 115 HG23 0.03 0.07 0.09 -0.04 0.95 1.10 1xaeA1 LYS 116 H 0.03 0.09 -0.00 -0.55 8.42 7.98 1xaeA1 LYS 116 HA 0.02 0.14 0.50 -0.75 4.32 4.23 1xaeA1 LYS 116 HB2 0.02 -0.05 0.10 -0.04 1.87 1.89 1xaeA1 LYS 116 HB3 0.02 0.04 0.01 -0.04 1.79 1.81 1xaeA1 LYS 116 HG2 0.01 0.03 0.05 -0.04 1.46 1.52 1xaeA1 LYS 116 HG3 0.02 -0.00 0.02 -0.04 1.46 1.46 1xaeA1 LYS 116 HD2 0.01 -0.01 0.03 -0.04 1.69 1.69 1xaeA1 LYS 116 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1xaeA1 LYS 116 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1xaeA1 LYS 116 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 1xaeA1 GLU 117 H 0.04 -0.00 -0.35 -0.55 8.60 7.74 1xaeA1 GLU 117 HA 0.03 0.07 0.52 -0.75 4.29 4.16 1xaeA1 GLU 117 HB2 0.06 -0.01 0.04 -0.04 2.09 2.14 1xaeA1 GLU 117 HB3 0.04 0.00 0.08 -0.04 1.99 2.07 1xaeA1 GLU 117 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.31 1xaeA1 GLU 117 HG3 0.07 -0.09 0.03 -0.04 2.34 2.31 1xaeA1 ASN 118 H 0.03 0.39 -0.26 -0.55 8.53 8.15 1xaeA1 ASN 118 HA 0.03 0.05 0.31 -0.75 4.76 4.40 1xaeA1 ASN 118 HB2 0.03 0.09 -0.15 -0.04 2.88 2.80 1xaeA1 ASN 118 HB3 0.03 -0.10 0.35 -0.04 2.79 3.02 1xaeA1 ASN 118 HD21 0.03 -0.04 0.04 -0.04 7.03 7.02 1xaeA1 ASN 118 HD22 0.03 0.00 -0.03 -0.04 7.74 7.69 1xaeA1 CYS 119 H 0.03 0.29 -0.05 -0.55 8.50 8.22 1xaeA1 CYS 119 HA -0.06 0.46 0.88 -0.75 4.58 5.11 1xaeA1 CYS 119 HB2 -0.05 0.10 -0.22 -0.04 2.97 2.76 1xaeA1 CYS 119 HB3 -0.04 -0.13 0.00 -0.04 2.97 2.77 1xaeA1 ILE 120 H -0.09 0.66 0.45 -0.55 8.25 8.72 1xaeA1 ILE 120 HA -0.05 0.19 1.18 -0.75 4.18 4.75 1xaeA1 ILE 120 HB 0.06 -0.05 0.08 -0.04 1.89 1.94 1xaeA1 ILE 120 HG12 0.05 0.02 -0.19 -0.04 1.49 1.32 1xaeA1 ILE 120 HG13 0.07 0.02 -0.20 -0.04 1.21 1.06 1xaeA1 ILE 120 HG23 -0.15 0.03 -0.14 -0.04 0.93 0.63 1xaeA1 ILE 120 HD13 0.22 -0.01 -0.16 -0.04 0.88 0.89 1xaeA1 TYR 121 H 0.03 0.64 0.37 -0.55 8.29 8.78 1xaeA1 TYR 121 HA -0.26 0.06 0.93 -0.75 4.56 4.54 1xaeA1 TYR 121 HB2 -0.12 -0.01 0.09 -0.04 3.06 2.98 1xaeA1 TYR 121 HB3 -0.11 0.03 -0.02 -0.04 2.98 2.85 1xaeA1 TYR 121 HD2 -0.07 0.04 -0.08 -0.04 7.15 7.00 1xaeA1 TYR 121 HE2 -0.04 -0.02 -0.05 -0.04 6.85 6.71 1xaeA1 HIS 122 H -0.04 0.41 0.25 -0.55 8.41 8.49 1xaeA1 HIS 122 HA -0.01 0.26 0.97 -0.75 4.63 5.10 1xaeA1 HIS 122 HB2 0.05 -0.06 0.14 -0.04 3.26 3.35 1xaeA1 HIS 122 HB3 0.11 -0.01 -0.03 -0.04 3.20 3.23 1xaeA1 HIS 122 HD2 0.17 -0.03 -0.12 -0.04 6.97 6.94 1xaeA1 HIS 122 HE1 -0.20 -0.07 -0.14 -0.04 7.75 7.30 1xaeA1 LYS 123 H 0.01 0.47 0.26 -0.55 8.42 8.61 1xaeA1 LYS 123 HA 0.08 0.31 1.23 -0.75 4.32 5.19 1xaeA1 LYS 123 HB2 0.07 -0.02 0.04 -0.04 1.87 1.92 1xaeA1 LYS 123 HB3 -0.00 -0.01 0.21 -0.04 1.79 1.95 1xaeA1 LYS 123 HG2 0.02 -0.05 0.00 -0.04 1.46 1.39 1xaeA1 LYS 123 HG3 -0.02 0.01 -0.22 -0.04 1.46 1.19 1xaeA1 LYS 123 HD2 0.02 0.27 0.20 -0.04 1.69 2.14 1xaeA1 LYS 123 HD3 0.29 -0.07 0.06 -0.04 1.68 1.92 1xaeA1 LYS 123 HE2 0.22 -0.05 -0.02 -0.04 2.99 3.10 1xaeA1 LYS 123 HE3 0.04 -0.05 -0.04 -0.04 2.99 2.90 1xaeA1 SER 124 H -0.01 0.60 0.38 -0.55 8.46 8.89 1xaeA1 SER 124 HA -0.11 0.45 1.40 -0.75 4.49 5.47 1xaeA1 SER 124 HB2 -0.02 -0.04 -0.00 -0.04 3.95 3.85 1xaeA1 SER 124 HB3 -0.06 -0.04 -0.09 -0.04 3.93 3.70 1xaeA1 ILE 125 H -0.07 0.56 0.39 -0.55 8.25 8.57 1xaeA1 ILE 125 HA -0.03 0.40 1.09 -0.75 4.18 4.88 1xaeA1 ILE 125 HB -0.06 -0.05 0.23 -0.04 1.89 1.97 1xaeA1 ILE 125 HG12 -0.07 0.04 -0.61 -0.04 1.49 0.81 1xaeA1 ILE 125 HG13 -0.06 -0.01 -0.07 -0.04 1.21 1.03 1xaeA1 ILE 125 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1xaeA1 ILE 125 HD13 -0.05 -0.01 0.01 -0.04 0.88 0.79 1xaeA1 PHE 126 H 0.11 0.72 0.40 -0.55 8.34 9.02 1xaeA1 PHE 126 HA 0.02 0.27 1.23 -0.75 4.62 5.38 1xaeA1 PHE 126 HB2 0.09 -0.00 -0.11 -0.04 3.15 3.09 1xaeA1 PHE 126 HB3 0.20 -0.04 0.05 -0.04 3.06 3.22 1xaeA1 PHE 126 HD2 0.08 -0.01 -0.22 -0.04 7.28 7.09 1xaeA1 PHE 126 HE2 -0.36 -0.03 -0.21 -0.04 7.38 6.74 1xaeA1 PHE 126 HZ -0.36 -0.01 -0.23 -0.04 7.32 6.68 1xaeA1 ASN 127 H -0.35 0.71 0.37 -0.55 8.53 8.71 1xaeA1 ASN 127 HA 0.03 0.15 1.04 -0.75 4.76 5.23 1xaeA1 ASN 127 HB2 -0.08 -0.00 0.18 -0.04 2.88 2.93 1xaeA1 ASN 127 HB3 -0.04 -0.02 0.02 -0.04 2.79 2.71 1xaeA1 ASN 127 HD21 -0.04 0.01 -0.17 -0.04 7.03 6.80 1xaeA1 ASN 127 HD22 -0.05 0.02 -0.13 -0.04 7.74 7.54 1xaeA1 GLY 128 H 0.11 0.27 0.25 -0.55 8.43 8.51 1xaeA1 GLY 128 HA2 -0.00 0.47 1.19 -0.51 4.01 5.16 1xaeA1 GLY 128 HA3 0.31 -0.03 0.28 -0.51 4.01 4.06 1xaeA1 MET 129 H -0.14 0.69 0.42 -0.55 8.47 8.90 1xaeA1 MET 129 HA 0.06 0.05 0.76 -0.75 4.52 4.64 1xaeA1 MET 129 HB2 -0.01 -0.06 0.16 -0.04 2.15 2.20 1xaeA1 MET 129 HB3 0.01 0.06 0.01 -0.04 2.03 2.07 1xaeA1 MET 129 HG2 -0.02 0.04 -0.13 -0.04 2.63 2.47 1xaeA1 MET 129 HG3 -0.07 0.02 0.09 -0.04 2.56 2.56 1xaeA1 MET 129 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 1xaeA1 ASN 130 H -0.02 0.19 0.17 -0.55 8.53 8.32 1xaeA1 ASN 130 HA -0.03 0.06 0.26 -0.75 4.76 4.30 1xaeA1 ASN 130 HB2 -0.10 0.05 -0.14 -0.04 2.88 2.65 1xaeA1 ASN 130 HB3 -0.07 0.07 -0.02 -0.04 2.79 2.73 1xaeA1 ASN 130 HD21 -0.02 -0.01 0.00 -0.04 7.03 6.96 1xaeA1 ASN 130 HD22 -0.03 0.08 -0.01 -0.04 7.74 7.74 1xaeA1 PHE 131 H 0.07 0.05 -0.31 -0.55 8.34 7.59 1xaeA1 PHE 131 HA -0.05 0.09 0.56 -0.75 4.62 4.47 1xaeA1 PHE 131 HB2 -0.08 0.03 -0.02 -0.04 3.15 3.05 1xaeA1 PHE 131 HB3 -0.09 -0.01 -0.10 -0.04 3.06 2.82 1xaeA1 PHE 131 HD2 -0.16 -0.02 -0.18 -0.04 7.28 6.87 1xaeA1 PHE 131 HE2 -0.84 -0.02 -0.15 -0.04 7.38 6.33 1xaeA1 PHE 131 HZ -0.38 0.05 -0.19 -0.04 7.32 6.76 1xaeA1 PRO 132 HA 0.03 0.06 0.39 -0.51 4.44 4.41 1xaeA1 PRO 132 HB2 -0.01 -0.18 0.10 -0.04 2.28 2.15 1xaeA1 PRO 132 HB3 0.01 0.11 0.13 -0.04 2.02 2.23 1xaeA1 PRO 132 HG2 0.02 -0.08 0.17 -0.04 2.03 2.10 1xaeA1 PRO 132 HG3 0.03 0.27 0.18 -0.04 2.03 2.47 1xaeA1 PRO 132 HD2 0.10 -0.10 0.29 -0.04 3.68 3.93 1xaeA1 PRO 132 HD3 0.01 0.74 0.29 -0.04 3.65 4.66 1xaeA1 ALA 133 H 0.02 0.18 0.20 -0.55 8.40 8.25 1xaeA1 ALA 133 HA 0.00 0.16 0.42 -0.75 4.34 4.17 1xaeA1 ALA 133 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 1xaeA1 ASP 134 H -0.01 -0.08 -0.44 -0.55 8.40 7.32 1xaeA1 ASP 134 HA -0.03 0.28 0.81 -0.75 4.63 4.93 1xaeA1 GLY 135 H -0.03 0.25 -0.36 -0.55 8.43 7.74 1xaeA1 GLY 135 HA2 -0.13 0.10 0.35 -0.51 4.01 3.83 1xaeA1 GLY 135 HA3 -0.10 -0.02 0.34 -0.51 4.01 3.72 1xaeA1 PRO 136 HA -0.14 0.22 0.36 -0.51 4.44 4.37 1xaeA1 PRO 136 HB2 -0.18 -0.01 -0.20 -0.04 2.28 1.86 1xaeA1 PRO 136 HB3 -0.17 0.10 -0.04 -0.04 2.02 1.88 1xaeA1 PRO 136 HG2 -0.92 0.02 0.01 -0.04 2.03 1.09 1xaeA1 PRO 136 HG3 -0.43 0.12 0.01 -0.04 2.03 1.70 1xaeA1 PRO 136 HD2 -0.52 0.03 0.21 -0.04 3.68 3.36 1xaeA1 PRO 136 HD3 -0.33 0.21 0.19 -0.04 3.65 3.68 1xaeA1 VAL 137 H -0.17 0.13 -0.21 -0.55 8.24 7.44 1xaeA1 VAL 137 HA -0.16 0.02 0.50 -0.75 4.13 3.74 1xaeA1 VAL 137 HB -0.17 0.01 0.03 -0.04 2.12 1.94 1xaeA1 VAL 137 HG13 -0.73 0.04 -0.14 -0.04 0.97 0.09 1xaeA1 VAL 137 HG23 -0.07 0.00 -0.05 -0.04 0.95 0.79 1xaeA1 MET 138 H -0.09 0.08 -0.23 -0.55 8.47 7.69 1xaeA1 MET 138 HA -0.06 0.17 0.46 -0.75 4.52 4.34 1xaeA1 MET 138 HB2 -0.03 0.05 -0.02 -0.04 2.15 2.12 1xaeA1 MET 138 HB3 -0.02 0.09 0.04 -0.04 2.03 2.10 1xaeA1 MET 138 HG2 0.04 -0.07 -0.35 -0.04 2.63 2.21 1xaeA1 MET 138 HG3 0.03 -0.00 -0.21 -0.04 2.56 2.34 1xaeA1 MET 138 HE3 0.01 0.10 -0.08 -0.04 2.10 2.09 1xaeA1 LYS 139 H -0.09 0.38 -0.44 -0.55 8.42 7.71 1xaeA1 LYS 139 HA -0.07 0.18 0.54 -0.75 4.32 4.21 1xaeA1 LYS 139 HB2 -0.08 -0.00 -0.05 -0.04 1.87 1.69 1xaeA1 LYS 139 HB3 -0.07 -0.08 0.05 -0.04 1.79 1.66 1xaeA1 LYS 139 HG2 -0.06 -0.02 -0.25 -0.04 1.46 1.10 1xaeA1 LYS 139 HG3 -0.05 -0.02 -0.02 -0.04 1.46 1.32 1xaeA1 LYS 139 HD2 -0.05 -0.07 0.02 -0.04 1.69 1.56 1xaeA1 LYS 139 HD3 -0.05 0.09 -0.10 -0.04 1.68 1.58 1xaeA1 LYS 139 HE2 -0.03 0.30 0.12 -0.04 2.99 3.34 1xaeA1 LYS 139 HE3 -0.03 -0.10 0.05 -0.04 2.99 2.86 1xaeA1 LYS 140 H -0.11 0.06 -1.03 -0.55 8.42 6.78 1xaeA1 LYS 140 HA -0.14 -0.19 0.35 -0.75 4.32 3.59 1xaeA1 LYS 140 HB2 -0.12 0.12 -0.18 -0.04 1.87 1.65 1xaeA1 LYS 140 HB3 -0.15 -0.11 0.08 -0.04 1.79 1.57 1xaeA1 LYS 140 HG2 -0.20 -0.16 -0.61 -0.04 1.46 0.45 1xaeA1 LYS 140 HG3 -0.14 0.22 -0.34 -0.04 1.46 1.16 1xaeA1 LYS 140 HD2 -0.18 0.14 -0.34 -0.04 1.69 1.27 1xaeA1 LYS 140 HD3 -0.13 -0.03 -0.17 -0.04 1.68 1.30 1xaeA1 LYS 140 HE2 -0.15 -0.08 -0.06 -0.04 2.99 2.66 1xaeA1 LYS 140 HE3 -0.22 -0.17 -0.10 -0.04 2.99 2.46 1xaeA1 MET 141 H -0.12 0.80 0.09 -0.55 8.47 8.69 1xaeA1 MET 141 HA -0.09 0.28 0.82 -0.75 4.52 4.77 1xaeA1 MET 141 HB2 -0.11 -0.17 0.09 -0.04 2.15 1.92 1xaeA1 MET 141 HB3 -0.08 -0.19 0.18 -0.04 2.03 1.89 1xaeA1 MET 141 HG2 -0.08 0.10 -0.19 -0.04 2.63 2.41 1xaeA1 MET 141 HG3 -0.07 -0.06 -0.02 -0.04 2.56 2.37 1xaeA1 MET 141 HE3 -0.05 -0.07 0.09 -0.04 2.10 2.03 1xaeA1 THR 142 H -0.13 0.06 -0.28 -0.55 8.28 7.39 1xaeA1 THR 142 HA -0.10 0.13 0.61 -0.75 4.39 4.27 1xaeA1 THR 142 HB -0.20 0.01 -0.06 -0.04 4.32 4.02 1xaeA1 THR 142 HG23 -0.10 -0.00 -0.25 -0.04 1.22 0.83 1xaeA1 THR 143 H -0.13 0.41 0.25 -0.55 8.28 8.26 1xaeA1 THR 143 HA -0.09 0.19 0.90 -0.75 4.39 4.63 1xaeA1 THR 143 HB -0.04 -0.01 -0.02 -0.04 4.32 4.21 1xaeA1 THR 143 HG23 -0.06 0.00 -0.43 -0.04 1.22 0.69 1xaeA1 ASN 144 H -0.10 0.34 0.31 -0.55 8.53 8.53 1xaeA1 ASN 144 HA -0.04 0.03 0.56 -0.75 4.76 4.55 1xaeA1 ASN 144 HB2 0.00 -0.04 -0.25 -0.04 2.88 2.55 1xaeA1 ASN 144 HB3 0.06 0.16 -0.02 -0.04 2.79 2.95 1xaeA1 ASN 144 HD21 0.05 -0.06 0.19 -0.04 7.03 7.16 1xaeA1 ASN 144 HD22 0.02 -0.00 0.03 -0.04 7.74 7.74 1xaeA1 TRP 145 H 0.27 0.21 0.23 -0.55 7.97 8.13 1xaeA1 TRP 145 HA 0.05 0.04 0.84 -0.75 4.62 4.80 1xaeA1 TRP 145 HB2 0.04 0.06 0.14 -0.04 3.23 3.44 1xaeA1 TRP 145 HB3 0.01 0.13 0.09 -0.04 3.23 3.41 1xaeA1 TRP 145 HD1 0.08 -0.00 -0.03 -0.04 7.22 7.22 1xaeA1 TRP 145 HE1 0.18 0.61 -0.01 -0.04 10.20 10.94 1xaeA1 TRP 145 HE3 -0.05 0.10 -0.24 -0.04 7.59 7.35 1xaeA1 TRP 145 HZ2 0.44 0.01 -0.20 -0.04 7.44 7.66 1xaeA1 TRP 145 HZ3 -0.21 -0.05 -0.45 -0.04 7.13 6.38 1xaeA1 TRP 145 HH2 0.06 -0.03 -0.22 -0.04 7.19 6.96 1xaeA1 GLU 146 H 0.36 0.59 0.44 -0.55 8.60 9.44 1xaeA1 GLU 146 HA 0.12 0.12 0.80 -0.75 4.29 4.58 1xaeA1 GLU 146 HB2 0.13 -0.05 0.11 -0.04 2.09 2.24 1xaeA1 GLU 146 HB3 0.19 -0.02 0.16 -0.04 1.99 2.28 1xaeA1 GLU 146 HG2 0.05 0.15 0.10 -0.04 2.34 2.61 1xaeA1 GLU 146 HG3 0.05 -0.04 0.16 -0.04 2.34 2.47 1xaeA1 ALA 147 H 0.07 0.06 0.21 -0.55 8.40 8.19 1xaeA1 ALA 147 HA 0.08 0.14 0.60 -0.75 4.34 4.41 1xaeA1 ALA 147 HB3 0.04 0.00 0.18 -0.04 1.41 1.58 1xaeA1 SER 148 H 0.09 0.43 0.41 -0.55 8.46 8.84 1xaeA1 SER 148 HA 0.03 0.19 0.92 -0.75 4.49 4.88 1xaeA1 SER 148 HB2 -0.01 0.01 0.09 -0.04 3.95 3.99 1xaeA1 SER 148 HB3 -0.01 0.09 -0.18 -0.04 3.93 3.78 1xaeA1 CYS 149 H 0.02 0.23 0.17 -0.55 8.50 8.38 1xaeA1 CYS 149 HA 0.01 0.20 0.87 -0.75 4.58 4.91 1xaeA1 CYS 149 HB2 -0.14 0.03 -0.03 -0.04 2.97 2.79 1xaeA1 CYS 149 HB3 -0.11 -0.03 0.13 -0.04 2.97 2.92 1xaeA1 GLU 150 H 0.15 0.92 0.28 -0.55 8.60 9.41 1xaeA1 GLU 150 HA 0.12 0.25 1.11 -0.75 4.29 5.01 1xaeA1 GLU 150 HB2 0.17 -0.07 -0.08 -0.04 2.09 2.07 1xaeA1 GLU 150 HB3 0.42 0.10 0.09 -0.04 1.99 2.56 1xaeA1 GLU 150 HG2 0.13 -0.03 -0.55 -0.04 2.34 1.85 1xaeA1 GLU 150 HG3 0.09 0.00 -0.25 -0.04 2.34 2.14 1xaeA1 LYS 151 H 0.11 0.74 0.45 -0.55 8.42 9.17 1xaeA1 LYS 151 HA 0.20 0.26 1.08 -0.75 4.32 5.12 1xaeA1 LYS 151 HB2 0.14 -0.02 0.14 -0.04 1.87 2.09 1xaeA1 LYS 151 HB3 -0.01 -0.05 0.24 -0.04 1.79 1.92 1xaeA1 LYS 151 HG2 -0.12 0.00 -0.21 -0.04 1.46 1.09 1xaeA1 LYS 151 HG3 -0.23 0.12 0.10 -0.04 1.46 1.40 1xaeA1 LYS 151 HD2 -0.31 -0.03 0.01 -0.04 1.69 1.32 1xaeA1 LYS 151 HD3 -0.35 -0.03 -0.04 -0.04 1.68 1.23 1xaeA1 LYS 151 HE2 -1.28 -0.02 -0.02 -0.04 2.99 1.63 1xaeA1 LYS 151 HE3 -2.17 0.05 -0.03 -0.04 2.99 0.80 1xaeA1 ILE 152 H -0.05 0.66 0.31 -0.55 8.25 8.62 1xaeA1 ILE 152 HA 0.01 0.31 1.05 -0.75 4.18 4.80 1xaeA1 ILE 152 HB -0.72 -0.03 -0.02 -0.04 1.89 1.08 1xaeA1 ILE 152 HG12 0.02 -0.05 -0.52 -0.04 1.49 0.90 1xaeA1 ILE 152 HG13 -0.03 0.02 -0.22 -0.04 1.21 0.94 1xaeA1 ILE 152 HG23 -0.04 -0.01 -0.22 -0.04 0.93 0.62 1xaeA1 ILE 152 HD13 0.10 0.00 -0.18 -0.04 0.88 0.76 1xaeA1 MET 153 H 0.02 0.61 0.35 -0.55 8.47 8.90 1xaeA1 MET 153 HA 0.11 0.14 0.86 -0.75 4.52 4.87 1xaeA1 MET 153 HB2 0.06 0.09 0.12 -0.04 2.15 2.38 1xaeA1 MET 153 HB3 0.05 -0.02 -0.04 -0.04 2.03 1.99 1xaeA1 MET 153 HG2 -0.01 0.03 0.11 -0.04 2.63 2.73 1xaeA1 MET 153 HG3 -0.03 0.04 -0.05 -0.04 2.56 2.47 1xaeA1 MET 153 HE3 -0.05 0.05 -0.12 -0.04 2.10 1.94 1xaeA1 PRO 154 HA -0.02 0.17 0.64 -0.51 4.44 4.73 1xaeA1 PRO 154 HB2 0.04 -0.04 -0.11 -0.04 2.28 2.13 1xaeA1 PRO 154 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 1xaeA1 PRO 154 HG2 0.09 -0.06 0.14 -0.04 2.03 2.15 1xaeA1 PRO 154 HG3 0.08 0.59 0.03 -0.04 2.03 2.70 1xaeA1 PRO 154 HD2 0.15 0.04 0.27 -0.04 3.68 4.10 1xaeA1 PRO 154 HD3 0.14 0.15 -0.05 -0.04 3.65 3.85 1xaeA1 VAL 155 H 0.01 0.44 0.26 -0.55 8.24 8.40 1xaeA1 VAL 155 HA 0.01 0.23 0.90 -0.75 4.13 4.52 1xaeA1 VAL 155 HB 0.02 -0.11 0.10 -0.04 2.12 2.09 1xaeA1 VAL 155 HG13 0.02 0.01 -0.19 -0.04 0.97 0.77 1xaeA1 VAL 155 HG23 0.01 0.02 -0.21 -0.04 0.95 0.72 1xaeA1 PRO 156 HA 0.03 -0.03 0.43 -0.51 4.44 4.36 1xaeA1 PRO 156 HB2 0.02 0.04 0.02 -0.04 2.28 2.32 1xaeA1 PRO 156 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 1xaeA1 PRO 156 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1xaeA1 PRO 156 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1xaeA1 PRO 156 HD2 0.01 0.09 0.21 -0.04 3.68 3.94 1xaeA1 PRO 156 HD3 0.02 0.37 0.20 -0.04 3.65 4.20 1xaeA1 LYS 157 H 0.03 0.09 0.25 -0.55 8.42 8.24 1xaeA1 LYS 157 HA 0.02 0.00 0.36 -0.75 4.32 3.96 1xaeA1 LYS 157 HB2 0.02 0.31 -0.13 -0.04 1.87 2.03 1xaeA1 LYS 157 HB3 0.02 -0.00 0.28 -0.04 1.79 2.04 1xaeA1 GLN 158 H 0.04 0.03 0.13 -0.55 8.47 8.12 1xaeA1 GLN 158 HA 0.03 0.24 0.92 -0.75 4.36 4.80 1xaeA1 GLN 158 HB2 0.03 0.05 -0.38 -0.04 2.15 1.80 1xaeA1 GLN 158 HB3 0.04 -0.12 -0.07 -0.04 2.02 1.83 1xaeA1 GLN 158 HG2 0.03 -0.05 0.00 -0.04 2.40 2.35 1xaeA1 GLN 158 HG3 0.03 0.10 0.15 -0.04 2.39 2.63 1xaeA1 GLN 158 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.87 1xaeA1 GLN 158 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.60 1xaeA1 GLY 159 H 0.06 0.06 0.26 -0.55 8.43 8.26 1xaeA1 GLY 159 HA2 0.12 0.02 0.36 -0.51 4.01 4.00 1xaeA1 GLY 159 HA3 0.10 0.14 0.53 -0.51 4.01 4.26 1xaeA1 ILE 160 H 0.06 0.03 -0.07 -0.55 8.25 7.72 1xaeA1 ILE 160 HA 0.07 0.28 1.14 -0.75 4.18 4.92 1xaeA1 ILE 160 HB 0.06 0.05 0.09 -0.04 1.89 2.05 1xaeA1 ILE 160 HG12 0.06 0.05 -0.11 -0.04 1.49 1.45 1xaeA1 ILE 160 HG13 0.05 -0.18 -0.15 -0.04 1.21 0.90 1xaeA1 ILE 160 HG23 0.15 0.01 -0.05 -0.04 0.93 1.00 1xaeA1 ILE 160 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.68 1xaeA1 LEU 161 H -0.11 0.55 0.38 -0.55 8.37 8.64 1xaeA1 LEU 161 HA -0.09 0.25 0.94 -0.75 4.35 4.69 1xaeA1 LEU 161 HB2 -0.23 -0.01 0.08 -0.04 1.64 1.44 1xaeA1 LEU 161 HB3 0.18 -0.02 -0.15 -0.04 1.64 1.62 1xaeA1 LEU 161 HG -0.17 -0.01 -0.18 -0.04 1.64 1.24 1xaeA1 LEU 161 HD13 -0.34 0.02 -0.28 -0.04 0.93 0.28 1xaeA1 LEU 161 HD23 -1.25 -0.01 -0.12 -0.04 0.89 -0.53 1xaeA1 LYS 162 H 0.05 0.49 0.30 -0.55 8.42 8.71 1xaeA1 LYS 162 HA 0.02 0.32 1.08 -0.75 4.32 4.99 1xaeA1 LYS 162 HB2 0.00 -0.02 0.11 -0.04 1.87 1.93 1xaeA1 LYS 162 HB3 -0.01 0.02 0.06 -0.04 1.79 1.81 1xaeA1 LYS 162 HG2 0.01 -0.04 -0.57 -0.04 1.46 0.82 1xaeA1 LYS 162 HG3 -0.00 -0.03 -0.13 -0.04 1.46 1.26 1xaeA1 LYS 162 HD2 -0.03 0.23 0.16 -0.04 1.69 2.02 1xaeA1 LYS 162 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1xaeA1 LYS 162 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1xaeA1 LYS 162 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1xaeA1 GLY 163 H -0.01 0.43 0.15 -0.55 8.43 8.45 1xaeA1 GLY 163 HA2 0.14 0.34 1.02 -0.51 4.01 5.00 1xaeA1 GLY 163 HA3 0.22 -0.05 0.26 -0.51 4.01 3.92 1xaeA1 ASP 164 H 0.04 0.69 0.33 -0.55 8.40 8.92 1xaeA1 ASP 164 HA -0.03 0.29 1.10 -0.75 4.63 5.24 1xaeA1 ASP 164 HB2 -0.04 0.02 -0.01 -0.04 2.71 2.64 1xaeA1 ASP 164 HB3 -0.03 -0.01 0.21 -0.04 2.70 2.84 1xaeA1 VAL 165 H -0.05 0.70 0.32 -0.55 8.24 8.66 1xaeA1 VAL 165 HA -0.04 0.14 0.79 -0.75 4.13 4.26 1xaeA1 VAL 165 HB -0.00 -0.01 -0.18 -0.04 2.12 1.88 1xaeA1 VAL 165 HG13 -0.25 -0.01 -0.15 -0.04 0.97 0.52 1xaeA1 VAL 165 HG23 -0.10 0.07 -0.21 -0.04 0.95 0.66 1xaeA1 SER 166 H -0.09 0.23 0.17 -0.55 8.46 8.23 1xaeA1 SER 166 HA -0.25 0.14 1.09 -0.75 4.49 4.72 1xaeA1 SER 166 HB2 -0.10 -0.01 0.07 -0.04 3.95 3.87 1xaeA1 SER 166 HB3 -0.03 -0.00 0.19 -0.04 3.93 4.04 1xaeA1 MET 167 H -0.48 0.81 0.43 -0.55 8.47 8.68 1xaeA1 MET 167 HA -0.22 0.16 0.80 -0.75 4.52 4.50 1xaeA1 MET 167 HB2 -0.72 0.03 0.07 -0.04 2.15 1.48 1xaeA1 MET 167 HB3 -0.73 -0.03 -0.03 -0.04 2.03 1.20 1xaeA1 MET 167 HG2 -1.30 0.01 -0.22 -0.04 2.63 1.07 1xaeA1 MET 167 HG3 -3.67 -0.01 -0.12 -0.04 2.56 -1.28 1xaeA1 MET 167 HE3 -1.04 0.01 -0.10 -0.04 2.10 0.92 1xaeA1 TYR 168 H 0.35 0.27 0.19 -0.55 8.29 8.55 1xaeA1 TYR 168 HA 0.11 0.23 0.87 -0.75 4.56 5.02 1xaeA1 TYR 168 HB2 0.07 0.04 0.10 -0.04 3.06 3.23 1xaeA1 TYR 168 HB3 0.06 -0.06 -0.03 -0.04 2.98 2.91 1xaeA1 TYR 168 HD2 0.03 -0.01 -0.17 -0.04 7.15 6.96 1xaeA1 TYR 168 HE2 0.00 0.00 -0.06 -0.04 6.85 6.75 1xaeA1 LEU 169 H -0.01 0.94 0.31 -0.55 8.37 9.05 1xaeA1 LEU 169 HA -0.47 0.15 0.98 -0.75 4.35 4.25 1xaeA1 LEU 169 HB2 -1.52 0.01 -0.06 -0.04 1.64 0.03 1xaeA1 LEU 169 HB3 -0.24 -0.06 0.10 -0.04 1.64 1.40 1xaeA1 LEU 169 HG -0.36 -0.03 -0.23 -0.04 1.64 0.98 1xaeA1 LEU 169 HD13 -1.05 0.06 -0.22 -0.04 0.93 -0.32 1xaeA1 LEU 169 HD23 -0.77 -0.02 -0.24 -0.04 0.89 -0.18 1xaeA1 LEU 170 H -0.09 0.67 0.36 -0.55 8.37 8.76 1xaeA1 LEU 170 HA 0.00 0.16 0.70 -0.75 4.35 4.46 1xaeA1 LEU 170 HB2 -0.02 -0.08 0.14 -0.04 1.64 1.63 1xaeA1 LEU 170 HB3 -0.01 0.10 0.03 -0.04 1.64 1.73 1xaeA1 LEU 170 HG 0.04 -0.00 0.01 -0.04 1.64 1.65 1xaeA1 LEU 170 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.81 1xaeA1 LEU 170 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.77 1xaeA1 LEU 171 H -0.01 0.92 0.28 -0.55 8.37 9.01 1xaeA1 LEU 171 HA -0.06 0.14 0.89 -0.75 4.35 4.56 1xaeA1 LEU 171 HB2 -0.03 -0.21 -0.00 -0.04 1.64 1.36 1xaeA1 LEU 171 HB3 -0.06 0.05 0.07 -0.04 1.64 1.65 1xaeA1 LEU 171 HG 0.01 0.17 -0.19 -0.04 1.64 1.59 1xaeA1 LEU 171 HD13 -0.00 -0.03 -0.28 -0.04 0.93 0.58 1xaeA1 LEU 171 HD23 -0.04 -0.04 -0.27 -0.04 0.89 0.50 1xaeA1 LYS 172 H -0.06 0.80 0.30 -0.55 8.42 8.91 1xaeA1 LYS 172 HA -0.04 0.11 0.43 -0.75 4.32 4.06 1xaeA1 LYS 172 HB2 -0.04 -0.04 0.07 -0.04 1.87 1.82 1xaeA1 LYS 172 HB3 -0.04 0.00 0.08 -0.04 1.79 1.79 1xaeA1 LYS 172 HG2 -0.06 -0.01 -0.15 -0.04 1.46 1.20 1xaeA1 LYS 172 HG3 -0.07 -0.03 0.13 -0.04 1.46 1.45 1xaeA1 LYS 172 HD2 -0.05 -0.05 0.03 -0.04 1.69 1.57 1xaeA1 LYS 172 HD3 -0.05 -0.05 -0.02 -0.04 1.68 1.51 1xaeA1 LYS 172 HE2 -0.07 -0.09 0.04 -0.04 2.99 2.83 1xaeA1 LYS 172 HE3 -0.09 0.26 -0.10 -0.04 2.99 3.02 1xaeA1 ASP 173 H -0.04 0.08 -0.05 -0.55 8.40 7.84 1xaeA1 GLY 174 H -0.02 0.24 -0.88 -0.55 8.43 7.22 1xaeA1 GLY 174 HA2 -0.01 0.09 0.26 -0.51 4.01 3.84 1xaeA1 GLY 174 HA3 -0.01 0.15 0.77 -0.51 4.01 4.40 1xaeA1 GLY 175 H -0.01 -0.06 -0.27 -0.55 8.43 7.55 1xaeA1 GLY 175 HA2 0.01 0.11 0.42 -0.51 4.01 4.03 1xaeA1 GLY 175 HA3 0.01 0.03 0.28 -0.51 4.01 3.82 1xaeA1 ARG 176 H 0.05 0.13 0.19 -0.55 8.46 8.27 1xaeA1 ARG 176 HA 0.09 0.19 0.67 -0.75 4.34 4.53 1xaeA1 ARG 176 HB2 0.12 -0.02 -0.01 -0.04 1.90 1.95 1xaeA1 ARG 176 HB3 0.24 -0.05 -0.06 -0.04 1.80 1.89 1xaeA1 ARG 176 HG2 0.00 0.07 -0.09 -0.04 1.67 1.61 1xaeA1 ARG 176 HG3 -0.01 0.00 0.01 -0.04 1.67 1.62 1xaeA1 ARG 176 HD2 -0.19 -0.00 -0.02 -0.04 3.22 2.97 1xaeA1 ARG 176 HD3 -0.38 -0.02 -0.05 -0.04 3.22 2.72 1xaeA1 TYR 177 H 0.19 0.22 0.12 -0.55 8.29 8.27 1xaeA1 TYR 177 HA 0.09 0.09 0.83 -0.75 4.56 4.82 1xaeA1 TYR 177 HB2 0.01 0.05 -0.12 -0.04 3.06 2.95 1xaeA1 TYR 177 HB3 -0.05 0.06 0.12 -0.04 2.98 3.07 1xaeA1 TYR 177 HD2 0.04 0.01 0.03 -0.04 7.15 7.20 1xaeA1 TYR 177 HE2 0.10 -0.09 0.02 -0.04 6.85 6.84 1xaeA1 ARG 178 H 0.18 0.15 0.15 -0.55 8.46 8.38 1xaeA1 ARG 178 HA -0.31 0.33 0.95 -0.75 4.34 4.55 1xaeA1 ARG 178 HB2 0.03 -0.01 0.08 -0.04 1.90 1.97 1xaeA1 ARG 178 HB3 -0.01 -0.05 0.13 -0.04 1.80 1.84 1xaeA1 ARG 178 HG2 -0.22 -0.01 -0.18 -0.04 1.67 1.22 1xaeA1 ARG 178 HG3 -0.70 0.16 0.10 -0.04 1.67 1.19 1xaeA1 ARG 178 HD2 -0.18 0.01 -0.03 -0.04 3.22 2.98 1xaeA1 ARG 178 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 1xaeA1 CYS 179 H -0.34 0.75 0.33 -0.55 8.50 8.70 1xaeA1 CYS 179 HA -0.25 0.31 0.74 -0.75 4.58 4.63 1xaeA1 CYS 179 HB2 -0.27 -0.04 -0.30 -0.04 2.97 2.33 1xaeA1 CYS 179 HB3 0.10 -0.04 -0.10 -0.04 2.97 2.89 1xaeA1 GLN 180 H -0.14 0.67 0.28 -0.55 8.47 8.73 1xaeA1 GLN 180 HA -0.17 0.16 1.10 -0.75 4.36 4.70 1xaeA1 GLN 180 HB2 -0.10 -0.01 0.07 -0.04 2.15 2.07 1xaeA1 GLN 180 HB3 -0.07 -0.02 0.20 -0.04 2.02 2.09 1xaeA1 GLN 180 HG2 -0.06 -0.02 -0.05 -0.04 2.40 2.24 1xaeA1 GLN 180 HG3 -0.06 -0.00 -0.30 -0.04 2.39 1.98 1xaeA1 GLN 180 HE21 -0.07 -0.15 -0.09 -0.04 6.97 6.62 1xaeA1 GLN 180 HE22 -0.06 0.04 -0.14 -0.04 7.69 7.50 1xaeA1 PHE 181 H -0.10 0.78 0.46 -0.55 8.34 8.93 1xaeA1 PHE 181 HA -0.42 0.32 0.95 -0.75 4.62 4.72 1xaeA1 PHE 181 HB2 -0.30 0.01 0.19 -0.04 3.15 3.00 1xaeA1 PHE 181 HB3 -0.40 -0.01 -0.11 -0.04 3.06 2.50 1xaeA1 PHE 181 HD2 -0.43 -0.03 -0.36 -0.04 7.28 6.42 1xaeA1 PHE 181 HE2 -0.35 -0.03 -0.19 -0.04 7.38 6.76 1xaeA1 PHE 181 HZ -0.83 -0.02 -0.16 -0.04 7.32 6.26 1xaeA1 ASP 182 H -0.22 0.52 0.30 -0.55 8.40 8.45 1xaeA1 ASP 182 HA -0.09 0.32 1.12 -0.75 4.63 5.22 1xaeA1 ASP 182 HB2 -0.08 -0.05 0.14 -0.04 2.71 2.67 1xaeA1 ASP 182 HB3 -0.07 0.03 0.10 -0.04 2.70 2.71 1xaeA1 THR 183 H -0.14 0.75 0.37 -0.55 8.28 8.71 1xaeA1 THR 183 HA -0.21 0.34 1.35 -0.75 4.39 5.12 1xaeA1 THR 183 HB -0.66 -0.13 -0.05 -0.04 4.32 3.44 1xaeA1 THR 183 HG23 -0.72 0.01 -0.10 -0.04 1.22 0.37 1xaeA1 VAL 184 H -0.19 0.61 0.39 -0.55 8.24 8.49 1xaeA1 VAL 184 HA -0.08 0.34 0.99 -0.75 4.13 4.62 1xaeA1 VAL 184 HB 0.01 -0.07 0.17 -0.04 2.12 2.19 1xaeA1 VAL 184 HG13 0.04 0.02 -0.04 -0.04 0.97 0.95 1xaeA1 VAL 184 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.74 1xaeA1 TYR 185 H 0.14 0.51 0.19 -0.55 8.29 8.58 1xaeA1 TYR 185 HA 0.40 0.27 1.15 -0.75 4.56 5.63 1xaeA1 TYR 185 HB2 -0.01 -0.10 0.08 -0.04 3.06 2.99 1xaeA1 TYR 185 HB3 0.50 0.05 -0.05 -0.04 2.98 3.43 1xaeA1 TYR 185 HD2 0.26 -0.01 -0.26 -0.04 7.15 7.11 1xaeA1 TYR 185 HE2 -0.19 0.02 -0.23 -0.04 6.85 6.41 1xaeA1 LYS 186 H 0.44 0.91 0.36 -0.55 8.42 9.58 1xaeA1 LYS 186 HA 0.32 0.15 1.09 -0.75 4.32 5.13 1xaeA1 LYS 186 HB2 0.16 -0.07 -0.11 -0.04 1.87 1.82 1xaeA1 LYS 186 HB3 0.18 -0.04 0.09 -0.04 1.79 1.98 1xaeA1 LYS 186 HG2 0.14 0.21 -0.17 -0.04 1.46 1.61 1xaeA1 LYS 186 HG3 0.15 0.03 -0.01 -0.04 1.46 1.58 1xaeA1 LYS 186 HD2 0.08 -0.02 -0.07 -0.04 1.69 1.64 1xaeA1 LYS 186 HD3 0.08 0.02 -0.06 -0.04 1.68 1.68 1xaeA1 LYS 186 HE2 0.08 -0.01 -0.08 -0.04 2.99 2.94 1xaeA1 LYS 186 HE3 0.09 -0.03 -0.08 -0.04 2.99 2.93 1xaeA1 ALA 187 H 0.41 0.26 0.18 -0.55 8.40 8.70 1xaeA1 ALA 187 HA 0.22 0.01 0.60 -0.75 4.34 4.41 1xaeA1 ALA 187 HB3 -0.33 0.03 0.12 -0.04 1.41 1.19 1xaeA1 LYS 188 H 0.11 0.60 0.43 -0.55 8.42 9.00 1xaeA1 LYS 188 HA 0.07 0.05 0.42 -0.75 4.32 4.10 1xaeA1 LYS 188 HB2 0.06 0.25 -0.08 -0.04 1.87 2.06 1xaeA1 LYS 188 HB3 0.03 -0.08 0.00 -0.04 1.79 1.71 1xaeA1 LYS 188 HG2 0.03 -0.06 -0.05 -0.04 1.46 1.34 1xaeA1 LYS 188 HG3 0.07 -0.05 -0.12 -0.04 1.46 1.32 1xaeA1 LYS 188 HD2 0.08 -0.11 -0.64 -0.04 1.69 0.97 1xaeA1 LYS 188 HD3 0.04 0.23 -0.36 -0.04 1.68 1.55 1xaeA1 LYS 188 HE2 0.00 -0.08 -0.07 -0.04 2.99 2.79 1xaeA1 LYS 188 HE3 0.00 -0.09 -0.17 -0.04 2.99 2.69 1xaeA1 SER 189 H -0.02 0.15 -0.24 -0.55 8.46 7.80 1xaeA1 SER 189 HA 0.00 0.14 0.86 -0.75 4.49 4.74 1xaeA1 SER 189 HB2 -0.03 0.09 -0.10 -0.04 3.95 3.87 1xaeA1 SER 189 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.91 1xaeA1 VAL 190 H -0.00 0.07 0.09 -0.55 8.24 7.84 1xaeA1 VAL 190 HA -0.00 0.12 0.37 -0.75 4.13 3.86 1xaeA1 VAL 190 HB 0.01 0.03 0.05 -0.04 2.12 2.17 1xaeA1 VAL 190 HG13 0.00 -0.01 0.08 -0.04 0.97 1.00 1xaeA1 VAL 190 HG23 -0.01 0.00 -0.23 -0.04 0.95 0.68 1xaeA1 PRO 191 HA -0.10 0.08 0.60 -0.51 4.44 4.51 1xaeA1 PRO 191 HB2 -0.04 0.01 -0.14 -0.04 2.28 2.07 1xaeA1 PRO 191 HB3 -0.25 0.04 0.08 -0.04 2.02 1.85 1xaeA1 PRO 191 HG2 0.08 -0.12 0.15 -0.04 2.03 2.10 1xaeA1 PRO 191 HG3 -0.13 0.11 0.15 -0.04 2.03 2.12 1xaeA1 PRO 191 HD2 0.02 -0.00 0.23 -0.04 3.68 3.88 1xaeA1 PRO 191 HD3 -0.03 0.31 0.20 -0.04 3.65 4.09 1xaeA1 SER 192 H -0.05 0.16 0.17 -0.55 8.46 8.20 1xaeA1 SER 192 HA -0.01 0.08 0.47 -0.75 4.49 4.28 1xaeA1 SER 192 HB2 -0.01 -0.02 0.04 -0.04 3.95 3.91 1xaeA1 SER 192 HB3 -0.02 0.04 0.10 -0.04 3.93 4.02 1xaeA1 LYS 193 H -0.03 0.09 0.03 -0.55 8.42 7.96 1xaeA1 LYS 193 HA -0.00 0.20 0.93 -0.75 4.32 4.69 1xaeA1 LYS 193 HB2 -0.02 -0.03 -0.05 -0.04 1.87 1.72 1xaeA1 LYS 193 HB3 -0.01 0.05 0.00 -0.04 1.79 1.79 1xaeA1 LYS 193 HG2 -0.01 -0.13 -0.16 -0.04 1.46 1.12 1xaeA1 LYS 193 HG3 -0.01 0.02 -0.04 -0.04 1.46 1.38 1xaeA1 LYS 193 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 1xaeA1 LYS 193 HD3 -0.01 0.07 -0.07 -0.04 1.68 1.64 1xaeA1 LYS 193 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1xaeA1 LYS 193 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1xaeA1 MET 194 H 0.01 0.19 0.14 -0.55 8.47 8.27 1xaeA1 MET 194 HA 0.08 0.19 0.84 -0.75 4.52 4.88 1xaeA1 MET 194 HB2 0.04 -0.05 0.06 -0.04 2.15 2.16 1xaeA1 MET 194 HB3 0.05 0.12 -0.00 -0.04 2.03 2.16 1xaeA1 MET 194 HG2 0.06 0.07 -0.31 -0.04 2.63 2.40 1xaeA1 MET 194 HG3 0.06 -0.08 -0.03 -0.04 2.56 2.47 1xaeA1 MET 194 HE3 0.30 0.06 -0.05 -0.04 2.10 2.37 1xaeA1 PRO 195 HA 0.02 0.08 0.67 -0.51 4.44 4.69 1xaeA1 PRO 195 HB2 0.21 0.14 -0.06 -0.04 2.28 2.52 1xaeA1 PRO 195 HB3 0.03 0.09 0.16 -0.04 2.02 2.26 1xaeA1 PRO 195 HG2 0.07 -0.00 -0.05 -0.04 2.03 2.01 1xaeA1 PRO 195 HG3 0.02 0.00 -0.07 -0.04 2.03 1.94 1xaeA1 PRO 195 HD2 0.10 0.10 0.12 -0.04 3.68 3.96 1xaeA1 PRO 195 HD3 0.07 0.18 -0.03 -0.04 3.65 3.82 1xaeA1 GLU 196 H 0.02 0.12 0.20 -0.55 8.60 8.39 1xaeA1 GLU 196 HA 0.06 0.14 0.89 -0.75 4.29 4.63 1xaeA1 GLU 196 HB2 -0.06 -0.03 0.15 -0.04 2.09 2.11 1xaeA1 GLU 196 HB3 -0.15 0.11 0.06 -0.04 1.99 1.97 1xaeA1 GLU 196 HG2 -0.01 -0.02 0.11 -0.04 2.34 2.38 1xaeA1 GLU 196 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 1xaeA1 TRP 197 H 0.21 0.06 0.21 -0.55 7.97 7.90 1xaeA1 TRP 197 HA -0.06 0.25 0.65 -0.75 4.62 4.70 1xaeA1 TRP 197 HB2 -0.13 0.09 0.19 -0.04 3.23 3.34 1xaeA1 TRP 197 HB3 -0.06 -0.06 0.27 -0.04 3.23 3.35 1xaeA1 TRP 197 HD1 -0.04 -0.01 0.10 -0.04 7.22 7.23 1xaeA1 TRP 197 HE1 -0.04 -0.02 0.03 -0.04 10.20 10.13 1xaeA1 TRP 197 HE3 -0.49 0.29 -0.11 -0.04 7.59 7.24 1xaeA1 TRP 197 HZ2 -0.05 -0.01 -0.00 -0.04 7.44 7.34 1xaeA1 TRP 197 HZ3 -2.37 0.01 -0.18 -0.04 7.13 4.55 1xaeA1 TRP 197 HH2 -0.10 -0.05 -0.04 -0.04 7.19 6.96 1xaeA1 HIS 198 H -0.07 0.63 0.49 -0.55 8.41 8.91 1xaeA1 HIS 198 HA -0.54 0.02 0.74 -0.75 4.63 4.09 1xaeA1 HIS 198 HB2 -0.09 0.24 0.44 -0.04 3.26 3.81 1xaeA1 HIS 198 HB3 -0.20 0.03 0.08 -0.04 3.20 3.07 1xaeA1 HIS 198 HD2 -0.11 0.10 0.01 -0.04 6.97 6.93 1xaeA1 HIS 198 HE1 0.14 -0.08 -0.11 -0.04 7.75 7.65 1xaeA1 PHE 199 H 0.29 0.72 0.48 -0.55 8.34 9.27 1xaeA1 PHE 199 HA 0.11 0.36 1.23 -0.75 4.62 5.57 1xaeA1 PHE 199 HB2 0.19 -0.01 -0.06 -0.04 3.15 3.23 1xaeA1 PHE 199 HB3 0.12 -0.04 -0.09 -0.04 3.06 3.02 1xaeA1 PHE 199 HD2 0.14 0.07 -0.34 -0.04 7.28 7.11 1xaeA1 PHE 199 HE2 0.18 -0.06 -0.09 -0.04 7.38 7.36 1xaeA1 PHE 199 HZ 0.25 -0.02 -0.07 -0.04 7.32 7.44 1xaeA1 ILE 200 H 0.20 0.60 0.30 -0.55 8.25 8.81 1xaeA1 ILE 200 HA 0.01 0.33 1.02 -0.75 4.18 4.78 1xaeA1 ILE 200 HB -0.02 -0.08 0.00 -0.04 1.89 1.74 1xaeA1 ILE 200 HG12 -0.13 0.05 -0.13 -0.04 1.49 1.25 1xaeA1 ILE 200 HG13 0.06 -0.06 -0.49 -0.04 1.21 0.68 1xaeA1 ILE 200 HG23 -0.52 0.00 -0.30 -0.04 0.93 0.06 1xaeA1 ILE 200 HD13 0.10 -0.01 -0.17 -0.04 0.88 0.76 1xaeA1 GLN 201 H 0.09 0.51 0.26 -0.55 8.47 8.79 1xaeA1 GLN 201 HA -0.06 0.25 1.04 -0.75 4.36 4.83 1xaeA1 GLN 201 HB2 0.36 0.05 0.23 -0.04 2.15 2.75 1xaeA1 GLN 201 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 1xaeA1 GLN 201 HG2 -0.09 -0.00 0.10 -0.04 2.40 2.36 1xaeA1 GLN 201 HG3 -0.20 -0.02 0.01 -0.04 2.39 2.13 1xaeA1 GLN 201 HE21 -0.28 -0.02 -0.02 -0.04 6.97 6.61 1xaeA1 GLN 201 HE22 -0.63 -0.00 -0.02 -0.04 7.69 6.99 1xaeA1 HIS 202 H 0.13 0.43 0.37 -0.55 8.41 8.79 1xaeA1 HIS 202 HA 0.03 0.48 1.23 -0.75 4.63 5.62 1xaeA1 HIS 202 HB2 -0.00 -0.09 -0.12 -0.04 3.26 3.01 1xaeA1 HIS 202 HB3 0.03 0.07 0.04 -0.04 3.20 3.29 1xaeA1 HIS 202 HD2 -0.02 -0.08 -0.14 -0.04 6.97 6.68 1xaeA1 HIS 202 HE1 -0.02 -0.03 -0.19 -0.04 7.75 7.45 1xaeA1 LYS 203 H 0.17 0.46 0.27 -0.55 8.42 8.76 1xaeA1 LYS 203 HA 0.11 0.07 0.76 -0.75 4.32 4.50 1xaeA1 LYS 203 HB2 0.07 0.03 -0.02 -0.04 1.87 1.90 1xaeA1 LYS 203 HB3 0.13 -0.02 0.17 -0.04 1.79 2.02 1xaeA1 LYS 203 HG2 0.11 0.04 -0.27 -0.04 1.46 1.29 1xaeA1 LYS 203 HG3 0.08 -0.01 0.02 -0.04 1.46 1.51 1xaeA1 LYS 203 HD2 0.11 -0.00 -0.04 -0.04 1.69 1.72 1xaeA1 LYS 203 HD3 0.10 -0.00 -0.10 -0.04 1.68 1.63 1xaeA1 LYS 203 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 1xaeA1 LYS 203 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.98 1xaeA1 LEU 204 H 0.12 0.21 0.05 -0.55 8.37 8.21 1xaeA1 LEU 204 HA 0.11 0.53 1.22 -0.75 4.35 5.45 1xaeA1 LEU 204 HB2 0.06 0.03 -0.09 -0.04 1.64 1.60 1xaeA1 LEU 204 HB3 0.08 -0.06 0.03 -0.04 1.64 1.65 1xaeA1 LEU 204 HG 0.19 -0.06 -0.40 -0.04 1.64 1.34 1xaeA1 LEU 204 HD13 0.10 0.07 -0.10 -0.04 0.93 0.95 1xaeA1 LEU 204 HD23 0.06 -0.02 -0.22 -0.04 0.89 0.67 1xaeA1 LEU 205 H 0.11 0.63 0.38 -0.55 8.37 8.94 1xaeA1 LEU 205 HA 0.12 0.17 1.23 -0.75 4.35 5.11 1xaeA1 LEU 205 HB2 0.08 0.01 -0.00 -0.04 1.64 1.69 1xaeA1 LEU 205 HB3 0.07 0.04 0.03 -0.04 1.64 1.74 1xaeA1 LEU 205 HG 0.10 -0.08 -0.69 -0.04 1.64 0.93 1xaeA1 LEU 205 HD13 0.08 0.01 -0.12 -0.04 0.93 0.85 1xaeA1 LEU 205 HD23 0.07 0.00 -0.01 -0.04 0.89 0.91 1xaeA1 ARG 206 H 0.07 0.23 0.26 -0.55 8.46 8.47 1xaeA1 ARG 206 HA 0.14 0.38 1.13 -0.75 4.34 5.23 1xaeA1 ARG 206 HB2 0.04 -0.05 -0.11 -0.04 1.90 1.74 1xaeA1 ARG 206 HB3 -0.04 0.05 0.05 -0.04 1.80 1.82 1xaeA1 ARG 206 HG2 0.02 -0.03 -0.35 -0.04 1.67 1.27 1xaeA1 ARG 206 HG3 0.20 0.04 -0.19 -0.04 1.67 1.68 1xaeA1 ARG 206 HD2 -0.79 -0.02 -0.20 -0.04 3.22 2.16 1xaeA1 ARG 206 HD3 -0.86 0.02 -0.26 -0.04 3.22 2.07 1xaeA1 GLU 207 H 0.15 0.55 0.21 -0.55 8.60 8.96 1xaeA1 GLU 207 HA 0.05 0.11 0.91 -0.75 4.29 4.61 1xaeA1 GLU 207 HB2 0.06 0.00 -0.05 -0.04 2.09 2.06 1xaeA1 GLU 207 HB3 0.08 0.02 0.19 -0.04 1.99 2.23 1xaeA1 GLU 207 HG2 0.05 0.20 -0.09 -0.04 2.34 2.46 1xaeA1 GLU 207 HG3 0.04 -0.04 0.04 -0.04 2.34 2.34 1xaeA1 ASP 208 H 0.04 0.15 0.11 -0.55 8.40 8.15 1xaeA1 ASP 208 HA 0.23 -0.02 0.54 -0.75 4.63 4.63 1xaeA1 ASP 208 HB2 0.01 0.01 0.17 -0.04 2.71 2.86 1xaeA1 ASP 208 HB3 0.03 0.05 0.09 -0.04 2.70 2.83 1xaeA1 ARG 209 H 0.15 0.43 0.59 -0.55 8.46 9.08 1xaeA1 ARG 209 HA 0.05 0.09 0.52 -0.75 4.34 4.24 1xaeA1 ARG 209 HB2 0.06 -0.13 -0.38 -0.04 1.90 1.41 1xaeA1 ARG 209 HB3 0.02 -0.05 0.03 -0.04 1.80 1.76 1xaeA1 ARG 209 HG2 0.02 -0.09 0.00 -0.04 1.67 1.57 1xaeA1 ARG 209 HG3 0.04 0.10 0.24 -0.04 1.67 2.00 1xaeA1 ARG 209 HD2 0.08 0.50 -0.20 -0.04 3.22 3.55 1xaeA1 ARG 209 HD3 0.05 -0.20 -0.12 -0.04 3.22 2.91 1xaeA1 SER 210 H 0.09 -0.09 0.37 -0.55 8.46 8.29 1xaeA1 SER 210 HA 0.05 0.08 0.82 -0.75 4.49 4.69 1xaeA1 SER 210 HB2 0.03 0.05 0.17 -0.04 3.95 4.17 1xaeA1 SER 210 HB3 0.04 0.03 0.10 -0.04 3.93 4.06 1xaeA1 ASP 211 H 0.02 0.35 0.34 -0.55 8.40 8.56 1xaeA1 ASP 211 HA 0.01 0.25 0.90 -0.75 4.63 5.03 1xaeA1 ASP 211 HB2 0.01 -1.04 0.43 -0.04 2.71 2.07 1xaeA1 ASP 211 HB3 0.01 0.11 0.18 -0.04 2.70 2.95 1xaeA1 ALA 212 H 0.01 -0.33 0.32 -0.55 8.40 7.84 1xaeA1 ALA 212 HA 0.00 0.21 0.59 -0.75 4.34 4.39 1xaeA1 ALA 212 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 1xaeA1 LYS 213 H 0.01 -0.58 0.34 -0.55 8.42 7.63 1xaeA1 LYS 213 HA 0.01 0.24 0.80 -0.75 4.32 4.62 1xaeA1 ASN 214 H 0.01 -0.11 0.08 -0.55 8.53 7.96 1xaeA1 ASN 214 HA 0.01 0.17 0.49 -0.75 4.76 4.68 1xaeA1 ASN 214 HB2 0.00 -0.13 -0.27 -0.04 2.88 2.44 1xaeA1 ASN 214 HB3 -0.01 0.06 -0.14 -0.04 2.79 2.66 1xaeA1 ASN 214 HD21 0.00 -0.00 0.03 -0.04 7.03 7.01 1xaeA1 ASN 214 HD22 -0.00 -0.12 -0.08 -0.04 7.74 7.50 1xaeA1 GLN 215 H 0.03 0.28 0.13 -0.55 8.47 8.37 1xaeA1 GLN 215 HA 0.08 0.01 0.81 -0.75 4.36 4.50 1xaeA1 GLN 215 HB2 0.05 -0.03 0.13 -0.04 2.15 2.26 1xaeA1 GLN 215 HB3 0.11 0.08 0.24 -0.04 2.02 2.41 1xaeA1 GLN 215 HG2 0.33 0.03 -0.14 -0.04 2.40 2.58 1xaeA1 GLN 215 HG3 0.07 0.02 0.06 -0.04 2.39 2.50 1xaeA1 GLN 215 HE21 -0.27 0.01 0.08 -0.04 6.97 6.75 1xaeA1 GLN 215 HE22 -0.19 0.00 -0.02 -0.04 7.69 7.45 1xaeA1 LYS 216 H 0.11 0.14 0.26 -0.55 8.42 8.38 1xaeA1 LYS 216 HA -0.27 0.27 0.86 -0.75 4.32 4.43 1xaeA1 LYS 216 HB2 -0.14 0.01 0.02 -0.04 1.87 1.71 1xaeA1 LYS 216 HB3 -0.15 0.13 -0.01 -0.04 1.79 1.72 1xaeA1 LYS 216 HG2 0.01 -0.13 -0.23 -0.04 1.46 1.08 1xaeA1 LYS 216 HG3 -0.02 0.10 -0.19 -0.04 1.46 1.31 1xaeA1 LYS 216 HD2 -0.05 0.04 -0.17 -0.04 1.69 1.46 1xaeA1 LYS 216 HD3 -0.02 -0.13 -0.41 -0.04 1.68 1.08 1xaeA1 LYS 216 HE2 -0.00 0.06 0.06 -0.04 2.99 3.07 1xaeA1 LYS 216 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1xaeA1 TRP 217 H -0.53 0.53 0.27 -0.55 7.97 7.69 1xaeA1 TRP 217 HA -0.02 0.13 0.57 -0.75 4.62 4.55 1xaeA1 TRP 217 HB2 -0.02 0.00 -0.23 -0.04 3.23 2.93 1xaeA1 TRP 217 HB3 -0.04 -0.04 -0.16 -0.04 3.23 2.96 1xaeA1 TRP 217 HD1 -0.02 0.06 -0.52 -0.04 7.22 6.70 1xaeA1 TRP 217 HE1 -0.04 0.01 -0.22 -0.04 10.20 9.91 1xaeA1 TRP 217 HE3 -0.07 -0.07 -0.45 -0.04 7.59 6.96 1xaeA1 TRP 217 HZ2 -0.08 0.00 -0.15 -0.04 7.44 7.18 1xaeA1 TRP 217 HZ3 -0.12 0.04 -0.22 -0.04 7.13 6.79 1xaeA1 TRP 217 HH2 -0.14 0.01 -0.13 -0.04 7.19 6.89 1xaeA1 GLN 218 H 0.21 0.66 0.24 -0.55 8.47 9.03 1xaeA1 GLN 218 HA -0.05 0.23 1.33 -0.75 4.36 5.12 1xaeA1 GLN 218 HB2 -0.00 0.08 0.12 -0.04 2.15 2.31 1xaeA1 GLN 218 HB3 0.02 -0.05 0.00 -0.04 2.02 1.95 1xaeA1 GLN 218 HG2 0.05 0.02 0.08 -0.04 2.40 2.51 1xaeA1 GLN 218 HG3 0.07 -0.05 -0.10 -0.04 2.39 2.27 1xaeA1 GLN 218 HE21 0.04 -0.04 -0.05 -0.04 6.97 6.88 1xaeA1 GLN 218 HE22 0.05 -0.04 -0.10 -0.04 7.69 7.56 1xaeA1 LEU 219 H 0.00 0.61 0.37 -0.55 8.37 8.80 1xaeA1 LEU 219 HA 0.15 0.37 1.15 -0.75 4.35 5.26 1xaeA1 LEU 219 HB2 -0.00 -0.04 -0.01 -0.04 1.64 1.54 1xaeA1 LEU 219 HB3 0.09 -0.02 0.04 -0.04 1.64 1.70 1xaeA1 LEU 219 HG 0.34 -0.04 -0.26 -0.04 1.64 1.63 1xaeA1 LEU 219 HD13 0.23 -0.00 -0.16 -0.04 0.93 0.95 1xaeA1 LEU 219 HD23 0.27 0.02 -0.17 -0.04 0.89 0.97 1xaeA1 THR 220 H 0.08 0.27 0.28 -0.55 8.28 8.36 1xaeA1 THR 220 HA 0.04 0.33 0.98 -0.75 4.39 4.98 1xaeA1 THR 220 HB 0.07 0.02 -0.10 -0.04 4.32 4.27 1xaeA1 THR 220 HG23 0.08 -0.04 -0.15 -0.04 1.22 1.08 1xaeA1 GLU 221 H 0.06 0.63 0.41 -0.55 8.60 9.15 1xaeA1 GLU 221 HA 0.12 0.50 1.29 -0.75 4.29 5.45 1xaeA1 GLU 221 HB2 0.07 -0.09 -0.20 -0.04 2.09 1.83 1xaeA1 GLU 221 HB3 0.08 0.01 -0.05 -0.04 1.99 1.98 1xaeA1 GLU 221 HG2 0.17 0.05 -0.10 -0.04 2.34 2.42 1xaeA1 GLU 221 HG3 0.11 -0.12 -0.17 -0.04 2.34 2.12 1xaeA1 HIS 222 H 0.20 0.40 0.38 -0.55 8.41 8.86 1xaeA1 HIS 222 HA 0.10 0.37 1.05 -0.75 4.63 5.40 1xaeA1 HIS 222 HB2 0.08 -0.04 -0.04 -0.04 3.26 3.22 1xaeA1 HIS 222 HB3 0.08 -0.09 0.12 -0.04 3.20 3.27 1xaeA1 HIS 222 HD2 0.06 -0.06 -0.05 -0.04 6.97 6.87 1xaeA1 HIS 222 HE1 0.04 0.11 -0.03 -0.04 7.75 7.83 1xaeA1 ALA 223 H 0.48 0.64 0.34 -0.55 8.40 9.31 1xaeA1 ALA 223 HA -0.02 0.26 0.94 -0.75 4.34 4.77 1xaeA1 ALA 223 HB3 0.07 0.01 -0.01 -0.04 1.41 1.43 1xaeA1 ILE 224 H -0.10 0.37 0.30 -0.55 8.25 8.28 1xaeA1 ILE 224 HA -0.20 0.22 1.11 -0.75 4.18 4.55 1xaeA1 ILE 224 HB -0.29 -0.10 0.10 -0.04 1.89 1.56 1xaeA1 ILE 224 HG12 -0.05 0.00 -0.01 -0.04 1.49 1.39 1xaeA1 ILE 224 HG13 0.02 0.12 -0.30 -0.04 1.21 1.01 1xaeA1 ILE 224 HG23 -0.84 0.08 -0.03 -0.04 0.93 0.09 1xaeA1 ILE 224 HD13 -0.26 -0.02 -0.10 -0.04 0.88 0.45 1xaeA1 ALA 225 H -0.44 0.86 0.28 -0.55 8.40 8.55 1xaeA1 ALA 225 HA -0.25 0.20 0.85 -0.75 4.34 4.39 1xaeA1 ALA 225 HB3 -0.96 -0.03 0.10 -0.04 1.41 0.48 1xaeA1 PHE 226 H 0.15 0.68 0.51 -0.55 8.34 9.12 1xaeA1 PHE 226 HA -0.04 0.16 0.84 -0.75 4.62 4.83 1xaeA1 PHE 226 HB2 0.12 -0.11 -0.06 -0.04 3.15 3.07 1xaeA1 PHE 226 HB3 0.05 0.08 0.11 -0.04 3.06 3.26 1xaeA1 PHE 226 HD2 -0.02 -0.05 -0.04 -0.04 7.28 7.13 1xaeA1 PHE 226 HE2 -0.07 -0.06 0.02 -0.04 7.38 7.24 1xaeA1 PHE 226 HZ -0.07 -0.04 -0.03 -0.04 7.32 7.14 1xaeA1 PRO 227 HA -0.11 0.18 0.87 -0.51 4.44 4.87 1xaeA1 PRO 227 HB2 -0.06 0.09 -0.04 -0.04 2.28 2.23 1xaeA1 PRO 227 HB3 -0.13 0.06 0.09 -0.04 2.02 2.01 1xaeA1 PRO 227 HG2 0.03 0.03 0.01 -0.04 2.03 2.05 1xaeA1 PRO 227 HG3 -0.03 0.02 -0.02 -0.04 2.03 1.97 1xaeA1 PRO 227 HD2 0.18 0.13 0.23 -0.04 3.68 4.19 1xaeA1 PRO 227 HD3 0.02 0.17 -0.00 -0.04 3.65 3.80 1xaeA1 SER 228 H -0.31 0.17 0.15 -0.55 8.46 7.91 1xaeA1 SER 228 HA 0.44 0.06 0.41 -0.75 4.49 4.65 1xaeA1 SER 228 HB2 0.25 0.06 0.08 -0.04 3.95 4.29 1xaeA1 SER 228 HB3 -0.04 -0.01 0.15 -0.04 3.93 3.99 1xaeA1 ALA 229 H 0.13 0.16 0.14 -0.55 8.40 8.28 1xaeA1 ALA 229 HA 0.04 0.09 0.49 -0.75 4.34 4.20 1xaeA1 ALA 229 HB3 -0.00 0.01 0.17 -0.04 1.41 1.55 1xaeA1 LEU 230 H 0.04 0.70 -0.13 -0.55 8.37 8.43 1xaeA1 LEU 230 HA 0.03 0.13 0.33 -0.75 4.35 4.09