============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 27 0.840 21.172 90.106 117.773 -99.200 -91.000 PHE 29 1.000 26.477 94.488 118.104 -99.200 -91.000 PHE 32 1.000 18.740 89.843 122.499 -99.200 -91.000 TRP 33 1.040 24.797 90.717 128.772 -99.200 -91.000 TRP6 33 1.020 26.819 91.516 129.702 -99.200 -91.000 TRP 36 1.040 33.472 87.408 122.011 -99.200 -91.000 TRP6 36 1.020 34.084 87.127 119.734 -99.200 -91.000 HIS 43 0.900 43.206 71.829 126.208 -99.200 -91.000 TRP 47 1.040 31.720 82.437 129.174 -99.200 -91.000 TRP6 47 1.020 32.032 84.020 130.904 -99.200 -91.000 HIS 59 0.900 29.790 90.649 133.719 -99.200 -91.000 TYR 60 0.840 37.408 91.110 129.264 -99.200 -91.000 PHE 64 1.000 40.638 82.349 128.076 -99.200 -91.000 PHE 70 1.000 35.422 89.546 125.519 -99.200 -91.000 TYR 80 0.840 35.134 94.455 115.313 -99.200 -91.000 TYR 94 0.840 40.170 81.656 120.061 -99.200 -91.000 TYR 95 0.840 33.006 77.497 117.882 -99.200 -91.000 HIS 100 0.900 21.811 87.605 130.006 -99.200 -91.000 TYR 102 0.840 20.587 92.203 132.300 -99.200 -91.000 TYR 103 0.840 14.798 93.264 125.462 -99.200 -91.000 PHE 104 1.000 13.112 86.479 123.204 -99.200 -91.000 TYR 105 0.840 18.944 82.694 127.307 -99.200 -91.000 TYR 109 0.840 19.256 82.720 117.993 -99.200 -91.000 TRP 110 1.040 26.271 78.325 120.320 -99.200 -91.000 TRP6 110 1.020 28.206 77.979 121.636 -99.200 -91.000 PHE 129 1.000 50.488 65.308 94.590 -99.200 -91.000 TYR 152 0.840 46.444 71.182 104.495 -99.200 -91.000 PHE 153 1.000 51.375 75.791 109.729 -99.200 -91.000 TRP 161 1.040 34.719 64.909 96.314 -99.200 -91.000 TRP6 161 1.020 36.271 64.045 94.756 -99.200 -91.000 HIS 171 0.900 32.962 58.348 104.012 -99.200 -91.000 PHE 173 1.000 39.370 59.119 105.323 -99.200 -91.000 TYR 183 0.840 48.268 70.595 110.444 -99.200 -91.000 TYR 201 0.840 32.253 60.953 89.682 -99.200 -91.000 HIS 207 0.900 45.986 76.305 102.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1axsB1 GLN 1 HA -0.01 -0.09 0.24 -0.75 4.36 3.74 1axsB1 GLN 1 HB2 0.02 -0.06 0.06 -0.04 2.15 2.12 1axsB1 GLN 1 HB3 0.02 -0.03 0.00 -0.04 2.02 1.97 1axsB1 GLN 1 HG2 0.05 -0.07 -0.01 -0.04 2.40 2.33 1axsB1 GLN 1 HG3 0.04 0.47 -0.21 -0.04 2.39 2.65 1axsB1 GLN 1 HE21 0.39 -0.05 0.02 -0.04 6.97 7.29 1axsB1 GLN 1 HE22 0.22 0.06 0.01 -0.04 7.69 7.94 1axsB1 VAL 2 H -0.12 -0.02 0.11 -0.55 8.24 7.65 1axsB1 VAL 2 HA -0.05 0.31 0.50 -0.75 4.13 4.15 1axsB1 VAL 2 HB -0.68 -0.05 -0.01 -0.04 2.12 1.34 1axsB1 VAL 2 HG13 -0.76 -0.03 -0.03 -0.04 0.97 0.11 1axsB1 VAL 2 HG23 -0.88 -0.01 0.03 -0.04 0.95 0.05 1axsB1 GLN 3 H 0.04 0.25 0.27 -0.55 8.47 8.49 1axsB1 GLN 3 HA 0.05 0.03 0.52 -0.75 4.36 4.20 1axsB1 GLN 3 HB2 0.02 0.09 -0.25 -0.04 2.15 1.98 1axsB1 GLN 3 HB3 0.03 -0.04 -0.15 -0.04 2.02 1.82 1axsB1 GLN 3 HG2 0.04 -0.06 0.10 -0.04 2.40 2.44 1axsB1 GLN 3 HG3 0.03 0.16 -0.15 -0.04 2.39 2.39 1axsB1 GLN 3 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.84 1axsB1 GLN 3 HE22 0.02 0.04 -0.06 -0.04 7.69 7.65 1axsB1 LEU 4 H 0.05 0.24 0.06 -0.55 8.37 8.18 1axsB1 LEU 4 HA 0.03 0.40 0.88 -0.75 4.35 4.90 1axsB1 LEU 4 HB2 0.04 0.05 -0.22 -0.04 1.64 1.48 1axsB1 LEU 4 HB3 -0.00 -0.10 -0.12 -0.04 1.64 1.37 1axsB1 LEU 4 HG -0.07 -0.02 -0.23 -0.04 1.64 1.27 1axsB1 LEU 4 HD13 0.06 0.04 -0.22 -0.04 0.93 0.76 1axsB1 LEU 4 HD23 -0.09 -0.00 -0.27 -0.04 0.89 0.49 1axsB1 LEU 5 H 0.01 0.57 0.19 -0.55 8.37 8.60 1axsB1 LEU 5 HA 0.03 0.11 0.96 -0.75 4.35 4.70 1axsB1 LEU 5 HB2 0.01 0.11 0.14 -0.04 1.64 1.85 1axsB1 LEU 5 HB3 0.01 -0.04 0.11 -0.04 1.64 1.67 1axsB1 LEU 5 HG 0.02 0.00 -0.01 -0.04 1.64 1.61 1axsB1 LEU 5 HD13 0.00 0.00 -0.02 -0.04 0.93 0.88 1axsB1 LEU 5 HD23 0.02 -0.00 0.04 -0.04 0.89 0.91 1axsB1 GLU 6 H 0.05 0.10 0.24 -0.55 8.60 8.44 1axsB1 GLU 6 HA 0.08 0.54 1.07 -0.75 4.29 5.22 1axsB1 GLU 6 HB2 0.07 0.04 -0.00 -0.04 2.09 2.16 1axsB1 GLU 6 HB3 0.13 0.07 0.10 -0.04 1.99 2.25 1axsB1 GLU 6 HG2 0.01 0.08 -0.07 -0.04 2.34 2.32 1axsB1 GLU 6 HG3 0.05 -0.10 0.04 -0.04 2.34 2.29 1axsB1 SER 7 H 0.11 0.38 0.34 -0.55 8.46 8.75 1axsB1 SER 7 HA 0.05 0.07 0.36 -0.75 4.49 4.22 1axsB1 SER 7 HB2 0.04 0.33 0.31 -0.04 3.95 4.58 1axsB1 SER 7 HB3 0.05 -0.07 -0.18 -0.04 3.93 3.69 1axsB1 GLY 8 H 0.04 0.19 0.15 -0.55 8.43 8.25 1axsB1 GLY 8 HA2 0.04 -0.04 0.44 -0.51 4.01 3.93 1axsB1 GLY 8 HA3 0.05 0.28 0.78 -0.51 4.01 4.61 1axsB1 ALA 9 H 0.01 0.09 0.18 -0.55 8.40 8.14 1axsB1 ALA 9 HA -0.00 -0.05 0.43 -0.75 4.34 3.96 1axsB1 ALA 9 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1axsB1 GLU 10 H -0.01 -0.01 0.27 -0.55 8.60 8.29 1axsB1 GLU 10 HA 0.01 0.49 1.00 -0.75 4.29 5.04 1axsB1 GLU 10 HB2 -0.04 -0.08 0.16 -0.04 2.09 2.08 1axsB1 GLU 10 HB3 -0.03 0.00 0.08 -0.04 1.99 2.01 1axsB1 GLU 10 HG2 -0.02 -0.03 0.08 -0.04 2.34 2.34 1axsB1 GLU 10 HG3 -0.05 -0.06 0.09 -0.04 2.34 2.28 1axsB1 LEU 11 H -0.01 0.01 0.22 -0.55 8.37 8.05 1axsB1 LEU 11 HA 0.01 0.42 1.04 -0.75 4.35 5.06 1axsB1 LEU 11 HB2 -0.05 -0.07 0.05 -0.04 1.64 1.53 1axsB1 LEU 11 HB3 0.01 -0.04 0.16 -0.04 1.64 1.73 1axsB1 LEU 11 HG 0.08 0.03 -0.29 -0.04 1.64 1.43 1axsB1 LEU 11 HD13 0.12 0.04 -0.12 -0.04 0.93 0.94 1axsB1 LEU 11 HD23 0.15 0.04 -0.10 -0.04 0.89 0.94 1axsB1 MET 12 H 0.05 0.49 0.32 -0.55 8.47 8.79 1axsB1 MET 12 HA 0.03 0.01 0.56 -0.75 4.52 4.37 1axsB1 MET 12 HB2 0.02 0.03 -0.39 -0.04 2.15 1.77 1axsB1 MET 12 HB3 0.02 0.01 -0.19 -0.04 2.03 1.83 1axsB1 MET 12 HG2 0.00 0.05 -0.21 -0.04 2.63 2.43 1axsB1 MET 12 HG3 0.02 0.04 -0.05 -0.04 2.56 2.52 1axsB1 MET 12 HE3 0.00 0.00 0.04 -0.04 2.10 2.10 1axsB1 LYS 13 H 0.03 0.04 0.11 -0.55 8.42 8.05 1axsB1 LYS 13 HA 0.05 0.38 0.40 -0.75 4.32 4.40 1axsB1 LYS 13 HB2 0.02 -0.05 0.05 -0.04 1.87 1.85 1axsB1 LYS 13 HB3 0.03 0.03 0.12 -0.04 1.79 1.93 1axsB1 LYS 13 HG2 0.04 0.10 0.07 -0.04 1.46 1.63 1axsB1 LYS 13 HG3 0.03 -0.08 0.12 -0.04 1.46 1.48 1axsB1 LYS 13 HD2 0.02 -0.03 0.04 -0.04 1.69 1.67 1axsB1 LYS 13 HD3 0.02 0.01 0.05 -0.04 1.68 1.73 1axsB1 LYS 13 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 1axsB1 LYS 13 HE3 0.02 -0.04 0.03 -0.04 2.99 2.96 1axsB1 PRO 14 HA 0.03 0.15 0.22 -0.51 4.44 4.33 1axsB1 PRO 14 HB2 0.02 0.00 -0.06 -0.04 2.28 2.21 1axsB1 PRO 14 HB3 0.03 -0.01 0.08 -0.04 2.02 2.07 1axsB1 PRO 14 HG2 0.03 -0.02 -0.02 -0.04 2.03 1.98 1axsB1 PRO 14 HG3 0.04 0.03 -0.16 -0.04 2.03 1.91 1axsB1 PRO 14 HD2 0.03 0.07 0.08 -0.04 3.68 3.81 1axsB1 PRO 14 HD3 0.05 0.26 -0.37 -0.04 3.65 3.55 1axsB1 GLY 15 H 0.01 0.81 0.10 -0.55 8.43 8.80 1axsB1 GLY 15 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 1axsB1 GLY 15 HA3 0.00 0.04 0.46 -0.51 4.01 4.00 1axsB1 ALA 16 H 0.01 0.45 -0.84 -0.55 8.40 7.47 1axsB1 ALA 16 HA -0.01 0.03 0.40 -0.75 4.34 4.01 1axsB1 ALA 16 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 1axsB1 SER 17 H -0.02 0.16 0.20 -0.55 8.46 8.26 1axsB1 SER 17 HA -0.03 0.31 1.02 -0.75 4.49 5.04 1axsB1 SER 17 HB2 -0.05 0.13 0.03 -0.04 3.95 4.02 1axsB1 SER 17 HB3 -0.03 -0.10 -0.03 -0.04 3.93 3.72 1axsB1 VAL 18 H -0.06 0.59 0.32 -0.55 8.24 8.54 1axsB1 VAL 18 HA -0.03 0.12 0.82 -0.75 4.13 4.28 1axsB1 VAL 18 HB -0.02 0.03 -0.29 -0.04 2.12 1.81 1axsB1 VAL 18 HG13 -0.07 0.01 -0.11 -0.04 0.97 0.76 1axsB1 VAL 18 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.84 1axsB1 LYS 19 H -0.02 0.18 0.16 -0.55 8.42 8.18 1axsB1 LYS 19 HA -0.07 0.37 1.14 -0.75 4.32 5.01 1axsB1 LYS 19 HB2 -0.05 0.02 -0.05 -0.04 1.87 1.76 1axsB1 LYS 19 HB3 -0.04 -0.06 -0.04 -0.04 1.79 1.61 1axsB1 LYS 19 HG2 0.01 -0.06 -0.03 -0.04 1.46 1.34 1axsB1 LYS 19 HG3 0.10 0.07 -0.53 -0.04 1.46 1.05 1axsB1 LYS 19 HD2 -0.13 -0.02 -0.09 -0.04 1.69 1.41 1axsB1 LYS 19 HD3 -0.22 -0.02 -0.16 -0.04 1.68 1.24 1axsB1 LYS 19 HE2 -0.06 -0.01 -0.19 -0.04 2.99 2.69 1axsB1 LYS 19 HE3 -0.08 0.03 -0.15 -0.04 2.99 2.75 1axsB1 ILE 20 H -0.07 0.64 0.35 -0.55 8.25 8.62 1axsB1 ILE 20 HA 0.09 0.30 1.08 -0.75 4.18 4.90 1axsB1 ILE 20 HB -0.01 -0.09 0.09 -0.04 1.89 1.84 1axsB1 ILE 20 HG12 0.05 0.09 -0.17 -0.04 1.49 1.41 1axsB1 ILE 20 HG13 -0.07 -0.10 -0.24 -0.04 1.21 0.76 1axsB1 ILE 20 HG23 0.28 0.03 -0.09 -0.04 0.93 1.11 1axsB1 ILE 20 HD13 -0.13 -0.01 -0.11 -0.04 0.88 0.60 1axsB1 SER 21 H 0.16 0.68 0.42 -0.55 8.46 9.18 1axsB1 SER 21 HA 0.05 0.28 0.93 -0.75 4.49 4.99 1axsB1 SER 21 HB2 0.02 -0.01 -0.04 -0.04 3.95 3.88 1axsB1 SER 21 HB3 0.28 -0.03 -0.01 -0.04 3.93 4.14 1axsB1 CYS 22 H -0.10 0.36 0.18 -0.55 8.50 8.39 1axsB1 CYS 22 HA 0.02 0.22 0.66 -0.75 4.58 4.72 1axsB1 CYS 22 HB2 0.00 0.03 -0.25 -0.04 2.97 2.72 1axsB1 CYS 22 HB3 0.09 -0.04 0.09 -0.04 2.97 3.07 1axsB1 LYS 23 H -0.01 0.77 0.30 -0.55 8.42 8.92 1axsB1 LYS 23 HA -0.12 0.12 0.93 -0.75 4.32 4.50 1axsB1 LYS 23 HB2 -0.02 0.01 0.24 -0.04 1.87 2.05 1axsB1 LYS 23 HB3 -0.04 0.04 0.11 -0.04 1.79 1.86 1axsB1 LYS 23 HG2 -0.09 -0.06 0.04 -0.04 1.46 1.31 1axsB1 LYS 23 HG3 -0.04 -0.07 0.03 -0.04 1.46 1.34 1axsB1 LYS 23 HD2 -0.08 0.14 0.04 -0.04 1.69 1.75 1axsB1 LYS 23 HD3 -0.13 0.24 0.08 -0.04 1.68 1.83 1axsB1 LYS 23 HE2 -0.04 -0.08 0.01 -0.04 2.99 2.85 1axsB1 LYS 23 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.89 1axsB1 ALA 24 H -0.13 0.55 0.51 -0.55 8.40 8.79 1axsB1 ALA 24 HA 0.14 0.13 0.66 -0.75 4.34 4.52 1axsB1 ALA 24 HB3 0.14 -0.04 0.12 -0.04 1.41 1.59 1axsB1 THR 25 H 0.18 0.14 0.26 -0.55 8.28 8.31 1axsB1 THR 25 HA -0.07 -0.03 0.52 -0.75 4.39 4.06 1axsB1 THR 25 HB 0.01 0.06 -0.30 -0.04 4.32 4.06 1axsB1 THR 25 HG23 0.00 0.01 -0.20 -0.04 1.22 1.00 1axsB1 GLY 26 H -0.03 0.10 0.13 -0.55 8.43 8.09 1axsB1 GLY 26 HA2 0.00 0.01 0.26 -0.51 4.01 3.77 1axsB1 GLY 26 HA3 0.02 0.42 0.08 -0.51 4.01 4.03 1axsB1 TYR 27 H -0.11 0.18 -0.15 -0.55 8.29 7.66 1axsB1 TYR 27 HA -0.03 0.08 0.31 -0.75 4.56 4.16 1axsB1 TYR 27 HB2 -0.15 -0.07 0.06 -0.04 3.06 2.86 1axsB1 TYR 27 HB3 -0.23 0.23 -0.27 -0.04 2.98 2.66 1axsB1 TYR 27 HD2 -0.07 0.12 -0.32 -0.04 7.15 6.84 1axsB1 TYR 27 HE2 0.01 0.02 -0.06 -0.04 6.85 6.78 1axsB1 THR 28 H 0.26 0.18 0.05 -0.55 8.28 8.22 1axsB1 THR 28 HA -0.01 0.08 0.49 -0.75 4.39 4.20 1axsB1 THR 28 HB 0.28 -0.05 0.17 -0.04 4.32 4.68 1axsB1 THR 28 HG23 0.07 -0.02 -0.00 -0.04 1.22 1.23 1axsB1 PHE 29 H -0.09 0.27 0.26 -0.55 8.34 8.23 1axsB1 PHE 29 HA -0.40 0.10 0.29 -0.75 4.62 3.86 1axsB1 PHE 29 HB2 -0.30 0.11 0.14 -0.04 3.15 3.05 1axsB1 PHE 29 HB3 -0.15 -0.03 0.13 -0.04 3.06 2.97 1axsB1 PHE 29 HD2 -0.10 0.00 -0.08 -0.04 7.28 7.06 1axsB1 PHE 29 HE2 -0.03 -0.00 -0.24 -0.04 7.38 7.07 1axsB1 PHE 29 HZ -0.02 0.01 -0.42 -0.04 7.32 6.85 1axsB1 SER 30 H 0.05 0.06 -0.22 -0.55 8.46 7.81 1axsB1 SER 30 HA -0.24 0.05 0.37 -0.75 4.49 3.91 1axsB1 SER 30 HB2 -0.05 -0.01 0.04 -0.04 3.95 3.89 1axsB1 SER 30 HB3 0.03 0.03 0.04 -0.04 3.93 3.99 1axsB1 SER 31 H -0.00 0.20 -0.18 -0.55 8.46 7.93 1axsB1 SER 31 HA -0.23 0.12 0.69 -0.75 4.49 4.32 1axsB1 SER 31 HB2 -0.38 -0.08 0.13 -0.04 3.95 3.58 1axsB1 SER 31 HB3 0.01 -0.02 0.04 -0.04 3.93 3.92 1axsB1 PHE 32 H 0.05 0.27 -0.27 -0.55 8.34 7.84 1axsB1 PHE 32 HA -0.16 0.24 1.10 -0.75 4.62 5.05 1axsB1 PHE 32 HB2 0.20 0.01 0.01 -0.04 3.15 3.32 1axsB1 PHE 32 HB3 -0.06 0.08 -0.10 -0.04 3.06 2.94 1axsB1 PHE 32 HD2 0.17 0.22 -0.23 -0.04 7.28 7.39 1axsB1 PHE 32 HE2 0.22 -0.03 -0.09 -0.04 7.38 7.43 1axsB1 PHE 32 HZ 0.20 -0.03 -0.10 -0.04 7.32 7.35 1axsB1 TRP 33 H 0.14 0.56 0.27 -0.55 7.97 8.39 1axsB1 TRP 33 HA -0.14 0.21 0.62 -0.75 4.62 4.55 1axsB1 TRP 33 HB2 -0.18 -0.07 0.15 -0.04 3.23 3.08 1axsB1 TRP 33 HB3 -0.06 -0.03 -0.06 -0.04 3.23 3.04 1axsB1 TRP 33 HD1 -1.02 0.12 -0.07 -0.04 7.22 6.21 1axsB1 TRP 33 HE1 -0.56 -0.02 -0.09 -0.04 10.20 9.49 1axsB1 TRP 33 HE3 0.00 -0.02 -0.40 -0.04 7.59 7.14 1axsB1 TRP 33 HZ2 0.20 -0.00 -0.10 -0.04 7.44 7.49 1axsB1 TRP 33 HZ3 0.03 0.06 -0.46 -0.04 7.13 6.73 1axsB1 TRP 33 HH2 -0.05 -0.01 -0.30 -0.04 7.19 6.79 1axsB1 ILE 34 H 0.08 0.64 0.44 -0.55 8.25 8.86 1axsB1 ILE 34 HA -0.13 0.23 1.03 -0.75 4.18 4.56 1axsB1 ILE 34 HB -0.07 -0.06 0.20 -0.04 1.89 1.92 1axsB1 ILE 34 HG12 -0.14 0.14 -0.21 -0.04 1.49 1.24 1axsB1 ILE 34 HG13 -0.11 -0.06 -0.03 -0.04 1.21 0.98 1axsB1 ILE 34 HG23 -0.51 -0.02 -0.14 -0.04 0.93 0.22 1axsB1 ILE 34 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 1axsB1 GLU 35 H -0.24 0.84 0.37 -0.55 8.60 9.02 1axsB1 GLU 35 HA -0.06 0.20 0.93 -0.75 4.29 4.61 1axsB1 GLU 35 HB2 -0.24 -0.05 -0.04 -0.04 2.09 1.72 1axsB1 GLU 35 HB3 0.18 -0.01 0.04 -0.04 1.99 2.16 1axsB1 GLU 35 HG2 -0.06 0.11 -0.06 -0.04 2.34 2.29 1axsB1 GLU 35 HG3 -0.06 -0.01 -0.13 -0.04 2.34 2.10 1axsB1 TRP 36 H -0.17 0.42 0.37 -0.55 7.97 8.05 1axsB1 TRP 36 HA -0.07 0.33 1.00 -0.75 4.62 5.13 1axsB1 TRP 36 HB2 -0.33 -0.05 0.07 -0.04 3.23 2.88 1axsB1 TRP 36 HB3 -0.04 0.01 -0.02 -0.04 3.23 3.15 1axsB1 TRP 36 HD1 -1.09 0.02 -0.32 -0.04 7.22 5.78 1axsB1 TRP 36 HE1 -0.29 -0.03 -0.19 -0.04 10.20 9.66 1axsB1 TRP 36 HE3 0.06 0.07 -0.18 -0.04 7.59 7.50 1axsB1 TRP 36 HZ2 -0.03 -0.06 -0.46 -0.04 7.44 6.85 1axsB1 TRP 36 HZ3 0.05 0.00 -0.29 -0.04 7.13 6.85 1axsB1 TRP 36 HH2 0.00 0.08 -0.47 -0.04 7.19 6.77 1axsB1 VAL 37 H 0.29 0.64 0.29 -0.55 8.24 8.91 1axsB1 VAL 37 HA 0.14 0.11 1.20 -0.75 4.13 4.82 1axsB1 VAL 37 HB 0.30 0.04 -0.04 -0.04 2.12 2.38 1axsB1 VAL 37 HG13 0.14 -0.01 -0.33 -0.04 0.97 0.72 1axsB1 VAL 37 HG23 0.45 -0.00 -0.23 -0.04 0.95 1.13 1axsB1 LYS 38 H 0.13 0.63 0.37 -0.55 8.42 9.00 1axsB1 LYS 38 HA -0.11 0.23 0.89 -0.75 4.32 4.58 1axsB1 LYS 38 HB2 0.10 -0.03 -0.04 -0.04 1.87 1.87 1axsB1 LYS 38 HB3 0.11 -0.05 0.07 -0.04 1.79 1.87 1axsB1 LYS 38 HG2 -0.04 -0.04 -0.30 -0.04 1.46 1.04 1axsB1 LYS 38 HG3 -0.34 0.07 -0.12 -0.04 1.46 1.02 1axsB1 LYS 38 HD2 0.44 -0.04 -0.11 -0.04 1.69 1.94 1axsB1 LYS 38 HD3 0.30 -0.06 -0.12 -0.04 1.68 1.76 1axsB1 LYS 38 HE2 0.04 0.02 -0.14 -0.04 2.99 2.87 1axsB1 LYS 38 HE3 0.25 0.04 -0.12 -0.04 2.99 3.13 1axsB1 GLN 39 H -0.17 0.49 0.22 -0.55 8.47 8.46 1axsB1 GLN 39 HA 0.10 0.49 1.01 -0.75 4.36 5.20 1axsB1 GLN 39 HB2 0.28 -0.04 -0.21 -0.04 2.15 2.13 1axsB1 GLN 39 HB3 0.15 -0.06 0.14 -0.04 2.02 2.21 1axsB1 GLN 39 HG2 0.09 -0.04 -0.32 -0.04 2.40 2.09 1axsB1 GLN 39 HG3 0.10 0.09 -0.20 -0.04 2.39 2.34 1axsB1 GLN 39 HE21 -0.01 -0.01 -0.10 -0.04 6.97 6.81 1axsB1 GLN 39 HE22 0.03 -0.03 -0.17 -0.04 7.69 7.47 1axsB1 ARG 40 H 0.08 0.28 0.04 -0.55 8.46 8.30 1axsB1 ARG 40 HA 0.00 0.24 0.94 -0.75 4.34 4.77 1axsB1 ARG 40 HB2 -0.12 -0.04 0.09 -0.04 1.90 1.80 1axsB1 ARG 40 HB3 -0.02 -0.08 0.02 -0.04 1.80 1.68 1axsB1 ARG 40 HG2 -0.06 0.20 0.07 -0.04 1.67 1.84 1axsB1 ARG 40 HG3 -0.09 -0.06 -0.09 -0.04 1.67 1.38 1axsB1 ARG 40 HD2 -0.08 -0.10 0.06 -0.04 3.22 3.06 1axsB1 ARG 40 HD3 -0.06 0.31 0.03 -0.04 3.22 3.47 1axsB1 PRO 41 HA 0.07 0.06 0.37 -0.51 4.44 4.43 1axsB1 PRO 41 HB2 0.11 -0.02 0.08 -0.04 2.28 2.41 1axsB1 PRO 41 HB3 0.07 0.04 0.09 -0.04 2.02 2.18 1axsB1 PRO 41 HG2 0.08 0.06 0.09 -0.04 2.03 2.22 1axsB1 PRO 41 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 1axsB1 PRO 41 HD2 0.05 0.21 0.29 -0.04 3.68 4.18 1axsB1 PRO 41 HD3 0.04 0.16 0.22 -0.04 3.65 4.02 1axsB1 GLY 42 H 0.25 0.08 -0.20 -0.55 8.43 8.01 1axsB1 GLY 42 HA2 0.04 0.21 0.93 -0.51 4.01 4.67 1axsB1 GLY 42 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 1axsB1 HIS 43 H 0.26 0.84 -0.01 -0.55 8.41 8.96 1axsB1 HIS 43 HA 0.05 0.21 0.99 -0.75 4.63 5.14 1axsB1 HIS 43 HB2 0.07 -0.03 0.04 -0.04 3.26 3.30 1axsB1 HIS 43 HB3 0.08 -0.00 0.09 -0.04 3.20 3.32 1axsB1 HIS 43 HD2 0.07 -0.00 -0.03 -0.04 6.97 6.97 1axsB1 HIS 43 HE1 0.05 -0.01 -0.06 -0.04 7.75 7.68 1axsB1 GLY 44 H 0.10 0.14 -0.09 -0.55 8.43 8.04 1axsB1 GLY 44 HA2 0.06 0.01 0.27 -0.51 4.01 3.85 1axsB1 GLY 44 HA3 0.07 0.02 0.37 -0.51 4.01 3.96 1axsB1 LEU 45 H 0.08 0.06 0.18 -0.55 8.37 8.15 1axsB1 LEU 45 HA 0.15 0.29 0.83 -0.75 4.35 4.87 1axsB1 LEU 45 HB2 0.11 -0.04 0.09 -0.04 1.64 1.76 1axsB1 LEU 45 HB3 0.20 -0.02 -0.06 -0.04 1.64 1.72 1axsB1 LEU 45 HG 0.01 -0.06 -0.05 -0.04 1.64 1.49 1axsB1 LEU 45 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.76 1axsB1 LEU 45 HD23 0.04 0.03 -0.19 -0.04 0.89 0.73 1axsB1 GLU 46 H 0.20 0.55 0.34 -0.55 8.60 9.13 1axsB1 GLU 46 HA 0.23 0.13 0.93 -0.75 4.29 4.83 1axsB1 GLU 46 HB2 0.21 0.12 -0.13 -0.04 2.09 2.25 1axsB1 GLU 46 HB3 0.21 -0.12 0.05 -0.04 1.99 2.08 1axsB1 GLU 46 HG2 0.38 -0.02 -0.06 -0.04 2.34 2.60 1axsB1 GLU 46 HG3 0.26 0.04 0.06 -0.04 2.34 2.65 1axsB1 TRP 47 H 0.39 0.17 0.13 -0.55 7.97 8.12 1axsB1 TRP 47 HA 0.08 0.13 0.85 -0.75 4.62 4.92 1axsB1 TRP 47 HB2 0.07 0.01 0.06 -0.04 3.23 3.33 1axsB1 TRP 47 HB3 0.09 -0.01 0.15 -0.04 3.23 3.42 1axsB1 TRP 47 HD1 0.00 0.01 -0.05 -0.04 7.22 7.14 1axsB1 TRP 47 HE1 -0.06 -0.02 -0.08 -0.04 10.20 9.99 1axsB1 TRP 47 HE3 0.10 -0.02 -0.11 -0.04 7.59 7.52 1axsB1 TRP 47 HZ2 -0.07 -0.01 -0.16 -0.04 7.44 7.16 1axsB1 TRP 47 HZ3 0.08 -0.01 -0.22 -0.04 7.13 6.93 1axsB1 TRP 47 HH2 -0.00 -0.01 -0.13 -0.04 7.19 7.01 1axsB1 ILE 48 H -0.29 0.66 0.50 -0.55 8.25 8.57 1axsB1 ILE 48 HA -0.68 0.07 0.61 -0.75 4.18 3.43 1axsB1 ILE 48 HB -0.05 0.03 0.06 -0.04 1.89 1.89 1axsB1 ILE 48 HG12 -0.50 -0.05 -0.12 -0.04 1.49 0.77 1axsB1 ILE 48 HG13 -0.00 0.03 -0.40 -0.04 1.21 0.79 1axsB1 ILE 48 HG23 -0.30 -0.01 -0.10 -0.04 0.93 0.48 1axsB1 ILE 48 HD13 0.02 0.01 -0.19 -0.04 0.88 0.67 1axsB1 GLY 49 H -0.99 0.33 0.33 -0.55 8.43 7.55 1axsB1 GLY 49 HA2 -2.14 0.01 0.35 -0.51 4.01 1.71 1axsB1 GLY 49 HA3 -0.32 0.15 0.79 -0.51 4.01 4.12 1axsB1 GLU 50 H -0.04 0.48 0.38 -0.55 8.60 8.88 1axsB1 GLU 50 HA -0.16 0.39 1.03 -0.75 4.29 4.79 1axsB1 GLU 50 HB2 0.48 -0.02 -0.04 -0.04 2.09 2.47 1axsB1 GLU 50 HB3 0.26 -0.03 -0.11 -0.04 1.99 2.07 1axsB1 GLU 50 HG2 0.68 -0.03 -0.09 -0.04 2.34 2.86 1axsB1 GLU 50 HG3 0.33 -0.06 0.03 -0.04 2.34 2.60 1axsB1 ILE 51 H 0.13 0.49 0.38 -0.55 8.25 8.69 1axsB1 ILE 51 HA 0.12 0.31 0.97 -0.75 4.18 4.83 1axsB1 ILE 51 HB -0.02 -0.04 -0.13 -0.04 1.89 1.65 1axsB1 ILE 51 HG12 -0.03 -0.00 -0.22 -0.04 1.49 1.19 1axsB1 ILE 51 HG13 -0.33 -0.09 -0.27 -0.04 1.21 0.48 1axsB1 ILE 51 HG23 0.07 -0.00 -0.26 -0.04 0.93 0.69 1axsB1 ILE 51 HD13 0.31 0.01 -0.07 -0.04 0.88 1.09 1axsB1 LEU 52 H -0.44 0.71 0.05 -0.55 8.37 8.14 1axsB1 LEU 52 HA -0.91 0.24 0.75 -0.75 4.35 3.66 1axsB1 LEU 52 HB2 -2.06 0.09 0.03 -0.04 1.64 -0.34 1axsB1 LEU 52 HB3 -0.73 -0.28 0.20 -0.04 1.64 0.79 1axsB1 LEU 52 HG -2.58 0.01 -0.07 -0.04 1.64 -1.04 1axsB1 LEU 52 HD13 -0.36 -0.06 0.02 -0.04 0.93 0.49 1axsB1 LEU 52 HD23 -0.87 0.06 -0.23 -0.04 0.89 -0.18 1axsB1 PRO 521 HA -0.16 0.02 0.25 -0.51 4.44 4.04 1axsB1 PRO 521 HB2 -0.63 -0.01 -0.07 -0.04 2.28 1.54 1axsB1 PRO 521 HB3 -0.83 -0.10 -0.12 -0.04 2.02 0.92 1axsB1 PRO 521 HG2 -1.03 0.30 0.09 -0.04 2.03 1.36 1axsB1 PRO 521 HG3 -0.65 -0.07 -0.03 -0.04 2.03 1.23 1axsB1 PRO 521 HD2 -0.46 0.33 0.16 -0.04 3.68 3.67 1axsB1 PRO 521 HD3 -0.35 0.28 -0.06 -0.04 3.65 3.48 1axsB1 GLY 53 H -0.28 0.48 -0.07 -0.55 8.43 8.01 1axsB1 GLY 53 HA2 -0.06 -0.00 0.42 -0.51 4.01 3.85 1axsB1 GLY 53 HA3 -0.12 0.04 0.31 -0.51 4.01 3.72 1axsB1 SER 54 H -0.21 0.08 0.00 -0.55 8.46 7.79 1axsB1 SER 54 HA -0.06 0.14 0.55 -0.75 4.49 4.36 1axsB1 SER 54 HB2 -0.05 0.04 0.11 -0.04 3.95 4.00 1axsB1 SER 54 HB3 -0.10 -0.01 0.10 -0.04 3.93 3.88 1axsB1 GLY 55 H -0.18 0.65 -0.21 -0.55 8.43 8.15 1axsB1 GLY 55 HA2 -0.06 -0.00 0.17 -0.51 4.01 3.60 1axsB1 GLY 55 HA3 -0.03 0.08 0.45 -0.51 4.01 4.00 1axsB1 GLY 56 H -0.20 -0.05 -0.32 -0.55 8.43 7.31 1axsB1 GLY 56 HA2 -0.01 0.10 0.43 -0.51 4.01 4.01 1axsB1 GLY 56 HA3 -0.06 -0.02 0.25 -0.51 4.01 3.67 1axsB1 THR 57 H 0.03 0.21 0.25 -0.55 8.28 8.21 1axsB1 THR 57 HA 0.22 0.29 1.09 -0.75 4.39 5.24 1axsB1 THR 57 HB -0.15 0.01 0.06 -0.04 4.32 4.19 1axsB1 THR 57 HG23 0.14 0.05 -0.14 -0.04 1.22 1.23 1axsB1 HIS 58 H 0.16 0.56 0.24 -0.55 8.41 8.82 1axsB1 HIS 58 HA 0.20 0.14 0.80 -0.75 4.63 5.01 1axsB1 HIS 58 HB2 0.19 -0.07 0.11 -0.04 3.26 3.44 1axsB1 HIS 58 HB3 0.31 0.02 -0.00 -0.04 3.20 3.48 1axsB1 HIS 58 HD2 0.16 0.01 0.09 -0.04 6.97 7.19 1axsB1 HIS 58 HE1 0.13 -0.02 -0.09 -0.04 7.75 7.73 1axsB1 TYR 59 H 0.37 0.19 0.10 -0.55 8.29 8.40 1axsB1 TYR 59 HA 0.05 0.22 1.12 -0.75 4.56 5.20 1axsB1 TYR 59 HB2 0.07 -0.05 0.06 -0.04 3.06 3.10 1axsB1 TYR 59 HB3 0.03 0.12 -0.10 -0.04 2.98 2.99 1axsB1 TYR 59 HD2 -0.13 0.03 -0.07 -0.04 7.15 6.94 1axsB1 TYR 59 HE2 -0.70 0.01 -0.12 -0.04 6.85 5.99 1axsB1 ASN 60 H 0.07 0.77 0.33 -0.55 8.53 9.15 1axsB1 ASN 60 HA 0.40 0.01 0.54 -0.75 4.76 4.95 1axsB1 ASN 60 HB2 0.49 0.01 0.05 -0.04 2.88 3.39 1axsB1 ASN 60 HB3 0.28 0.19 0.31 -0.04 2.79 3.54 1axsB1 ASN 60 HD21 0.44 -0.08 0.03 -0.04 7.03 7.39 1axsB1 ASN 60 HD22 0.50 0.65 0.18 -0.04 7.74 9.03 1axsB1 GLU 61 H 0.21 0.17 0.22 -0.55 8.60 8.65 1axsB1 GLU 61 HA 0.12 0.06 0.37 -0.75 4.29 4.08 1axsB1 GLU 61 HB2 0.10 -0.03 0.13 -0.04 2.09 2.26 1axsB1 GLU 61 HB3 0.06 0.05 0.04 -0.04 1.99 2.10 1axsB1 GLU 61 HG2 0.13 0.01 0.16 -0.04 2.34 2.60 1axsB1 GLU 61 HG3 0.08 0.01 0.08 -0.04 2.34 2.47 1axsB1 LYS 62 H 0.15 0.05 -0.30 -0.55 8.42 7.77 1axsB1 LYS 62 HA -0.08 0.06 0.33 -0.75 4.32 3.88 1axsB1 LYS 62 HB2 -0.05 0.04 -0.03 -0.04 1.87 1.79 1axsB1 LYS 62 HB3 -0.26 0.03 0.07 -0.04 1.79 1.59 1axsB1 LYS 62 HG2 0.10 -0.12 0.06 -0.04 1.46 1.46 1axsB1 LYS 62 HG3 0.14 0.03 0.03 -0.04 1.46 1.62 1axsB1 LYS 62 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 1axsB1 LYS 62 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1axsB1 LYS 62 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1axsB1 LYS 62 HE3 0.07 -0.04 0.01 -0.04 2.99 3.00 1axsB1 PHE 63 H 0.23 0.56 -0.41 -0.55 8.34 8.17 1axsB1 PHE 63 HA -0.00 0.21 0.91 -0.75 4.62 4.98 1axsB1 PHE 63 HB2 0.06 0.15 0.11 -0.04 3.15 3.43 1axsB1 PHE 63 HB3 0.00 -0.11 0.11 -0.04 3.06 3.01 1axsB1 PHE 63 HD2 0.07 -0.01 -0.04 -0.04 7.28 7.26 1axsB1 PHE 63 HE2 0.13 0.01 -0.13 -0.04 7.38 7.35 1axsB1 PHE 63 HZ 0.11 0.00 -0.13 -0.04 7.32 7.26 1axsB1 LYS 64 H 0.05 0.34 -0.04 -0.55 8.42 8.21 1axsB1 LYS 64 HA -0.27 -0.01 0.42 -0.75 4.32 3.70 1axsB1 LYS 64 HB2 0.00 0.09 0.21 -0.04 1.87 2.13 1axsB1 LYS 64 HB3 -0.06 0.01 0.06 -0.04 1.79 1.76 1axsB1 LYS 64 HG2 -0.13 0.00 -0.00 -0.04 1.46 1.29 1axsB1 LYS 64 HG3 -0.16 -0.03 0.05 -0.04 1.46 1.28 1axsB1 LYS 64 HD2 0.05 -0.02 0.03 -0.04 1.69 1.71 1axsB1 LYS 64 HD3 0.00 0.00 0.03 -0.04 1.68 1.67 1axsB1 LYS 64 HE2 0.05 -0.01 0.02 -0.04 2.99 3.01 1axsB1 LYS 64 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1axsB1 GLY 65 H -0.36 0.17 0.16 -0.55 8.43 7.86 1axsB1 GLY 65 HA2 -0.17 -0.03 0.34 -0.51 4.01 3.64 1axsB1 GLY 65 HA3 -0.12 0.13 0.59 -0.51 4.01 4.11 1axsB1 LYS 66 H -0.07 0.35 -0.77 -0.55 8.42 7.37 1axsB1 LYS 66 HA -0.05 0.04 0.44 -0.75 4.32 4.00 1axsB1 LYS 66 HB2 -0.04 0.00 0.04 -0.04 1.87 1.83 1axsB1 LYS 66 HB3 0.05 0.05 0.13 -0.04 1.79 1.98 1axsB1 LYS 66 HG2 0.10 -0.02 -0.05 -0.04 1.46 1.45 1axsB1 LYS 66 HG3 0.12 -0.05 -0.27 -0.04 1.46 1.22 1axsB1 LYS 66 HD2 0.03 -0.10 -0.06 -0.04 1.69 1.53 1axsB1 LYS 66 HD3 -0.01 0.04 0.15 -0.04 1.68 1.81 1axsB1 LYS 66 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1axsB1 LYS 66 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.83 1axsB1 ALA 67 H -0.06 0.54 0.07 -0.55 8.40 8.41 1axsB1 ALA 67 HA -0.15 0.42 0.99 -0.75 4.34 4.85 1axsB1 ALA 67 HB3 -0.10 -0.03 -0.08 -0.04 1.41 1.15 1axsB1 THR 68 H -0.23 0.40 0.22 -0.55 8.28 8.12 1axsB1 THR 68 HA -0.26 0.09 0.86 -0.75 4.39 4.33 1axsB1 THR 68 HB -0.18 -0.00 0.02 -0.04 4.32 4.12 1axsB1 THR 68 HG23 -0.14 0.03 -0.17 -0.04 1.22 0.90 1axsB1 PHE 69 H -0.20 0.12 0.08 -0.55 8.34 7.79 1axsB1 PHE 69 HA -0.13 0.35 0.95 -0.75 4.62 5.05 1axsB1 PHE 69 HB2 -0.01 -0.03 -0.09 -0.04 3.15 2.98 1axsB1 PHE 69 HB3 0.01 0.06 0.05 -0.04 3.06 3.14 1axsB1 PHE 69 HD2 -0.55 0.05 -0.16 -0.04 7.28 6.59 1axsB1 PHE 69 HE2 -0.60 -0.01 -0.20 -0.04 7.38 6.53 1axsB1 PHE 69 HZ -0.27 -0.04 -0.42 -0.04 7.32 6.55 1axsB1 THR 70 H 0.24 0.55 0.40 -0.55 8.28 8.92 1axsB1 THR 70 HA 0.15 0.15 0.62 -0.75 4.39 4.56 1axsB1 THR 70 HB 0.13 -0.03 0.08 -0.04 4.32 4.46 1axsB1 THR 70 HG23 0.05 0.01 -0.29 -0.04 1.22 0.95 1axsB1 ALA 71 H 0.18 0.30 0.21 -0.55 8.40 8.55 1axsB1 ALA 71 HA 0.29 0.24 0.84 -0.75 4.34 4.96 1axsB1 ALA 71 HB3 0.28 0.02 -0.12 -0.04 1.41 1.55 1axsB1 ASP 72 H 0.15 0.76 0.21 -0.55 8.40 8.97 1axsB1 ASP 72 HA 0.11 0.20 0.98 -0.75 4.63 5.17 1axsB1 ASP 72 HB2 0.25 0.11 -0.00 -0.04 2.71 3.02 1axsB1 ASP 72 HB3 0.09 -0.01 0.21 -0.04 2.70 2.96 1axsB1 LYS 73 H 0.11 0.34 0.03 -0.55 8.42 8.34 1axsB1 LYS 73 HA 0.17 0.04 0.35 -0.75 4.32 4.12 1axsB1 LYS 73 HB2 0.08 0.05 0.13 -0.04 1.87 2.08 1axsB1 LYS 73 HB3 0.05 0.04 -0.07 -0.04 1.79 1.77 1axsB1 LYS 73 HG2 0.10 -0.06 -0.03 -0.04 1.46 1.44 1axsB1 LYS 73 HG3 0.25 -0.05 -0.11 -0.04 1.46 1.51 1axsB1 LYS 73 HD2 0.03 0.26 -0.03 -0.04 1.69 1.91 1axsB1 LYS 73 HD3 0.06 0.00 0.04 -0.04 1.68 1.75 1axsB1 LYS 73 HE2 0.02 0.00 0.04 -0.04 2.99 3.01 1axsB1 LYS 73 HE3 0.03 -0.09 0.00 -0.04 2.99 2.89 1axsB1 SER 74 H 0.00 0.07 -0.22 -0.55 8.46 7.77 1axsB1 SER 74 HA -0.03 0.13 0.47 -0.75 4.49 4.31 1axsB1 SER 74 HB2 -0.02 0.06 0.04 -0.04 3.95 3.99 1axsB1 SER 74 HB3 -0.00 0.01 0.07 -0.04 3.93 3.96 1axsB1 SER 75 H -0.09 0.14 -0.27 -0.55 8.46 7.70 1axsB1 SER 75 HA -0.09 0.24 0.86 -0.75 4.49 4.74 1axsB1 SER 75 HB2 -0.05 0.04 0.10 -0.04 3.95 4.00 1axsB1 SER 75 HB3 -0.02 -0.06 -0.04 -0.04 3.93 3.77 1axsB1 ASN 76 H -0.32 0.12 -0.25 -0.55 8.53 7.53 1axsB1 ASN 76 HA -1.60 -0.07 0.30 -0.75 4.76 2.64 1axsB1 ASN 76 HB2 -0.32 0.11 -0.38 -0.04 2.88 2.26 1axsB1 ASN 76 HB3 -0.50 -0.02 0.25 -0.04 2.79 2.48 1axsB1 ASN 76 HD21 -0.04 -0.13 0.10 -0.04 7.03 6.91 1axsB1 ASN 76 HD22 -0.31 0.16 0.14 -0.04 7.74 7.70 1axsB1 THR 77 H -0.51 0.24 -0.03 -0.55 8.28 7.42 1axsB1 THR 77 HA -0.30 0.29 1.11 -0.75 4.39 4.74 1axsB1 THR 77 HB -0.16 -0.13 -0.00 -0.04 4.32 3.99 1axsB1 THR 77 HG23 -0.54 0.01 -0.24 -0.04 1.22 0.42 1axsB1 ALA 78 H -0.02 0.62 0.34 -0.55 8.40 8.80 1axsB1 ALA 78 HA 0.17 0.12 0.98 -0.75 4.34 4.86 1axsB1 ALA 78 HB3 0.33 0.01 0.09 -0.04 1.41 1.79 1axsB1 TYR 79 H 0.28 0.70 0.39 -0.55 8.29 9.11 1axsB1 TYR 79 HA 0.15 0.46 1.14 -0.75 4.56 5.55 1axsB1 TYR 79 HB2 0.04 -0.09 -0.08 -0.04 3.06 2.89 1axsB1 TYR 79 HB3 -0.01 0.02 -0.08 -0.04 2.98 2.87 1axsB1 TYR 79 HD2 0.07 0.01 -0.33 -0.04 7.15 6.85 1axsB1 TYR 79 HE2 0.03 -0.04 -0.15 -0.04 6.85 6.66 1axsB1 MET 80 H -0.17 0.56 0.30 -0.55 8.47 8.62 1axsB1 MET 80 HA -0.31 0.19 0.81 -0.75 4.52 4.46 1axsB1 MET 80 HB2 -2.57 -0.01 -0.16 -0.04 2.15 -0.63 1axsB1 MET 80 HB3 -0.79 -0.02 -0.01 -0.04 2.03 1.16 1axsB1 MET 80 HG2 -0.36 -0.01 -0.15 -0.04 2.63 2.07 1axsB1 MET 80 HG3 -1.10 -0.01 -0.17 -0.04 2.56 1.23 1axsB1 MET 80 HE3 -0.36 0.00 -0.15 -0.04 2.10 1.54 1axsB1 GLN 81 H -0.19 0.42 0.20 -0.55 8.47 8.36 1axsB1 GLN 81 HA -0.13 0.41 1.28 -0.75 4.36 5.16 1axsB1 GLN 81 HB2 -0.08 -0.04 -0.03 -0.04 2.15 1.96 1axsB1 GLN 81 HB3 -0.09 0.06 0.12 -0.04 2.02 2.06 1axsB1 GLN 81 HG2 -0.09 -0.04 -0.08 -0.04 2.40 2.15 1axsB1 GLN 81 HG3 -0.09 0.08 -0.59 -0.04 2.39 1.74 1axsB1 GLN 81 HE21 -0.05 -0.03 -0.11 -0.04 6.97 6.73 1axsB1 GLN 81 HE22 -0.06 0.00 -0.13 -0.04 7.69 7.46 1axsB1 LEU 82 H -0.15 0.47 0.27 -0.55 8.37 8.42 1axsB1 LEU 82 HA -0.10 0.35 0.92 -0.75 4.35 4.77 1axsB1 LEU 82 HB2 -0.12 -0.08 0.14 -0.04 1.64 1.55 1axsB1 LEU 82 HB3 -0.07 0.05 0.00 -0.04 1.64 1.58 1axsB1 LEU 82 HG -0.32 -0.09 -0.19 -0.04 1.64 1.00 1axsB1 LEU 82 HD13 -0.62 0.01 -0.09 -0.04 0.93 0.19 1axsB1 LEU 82 HD23 -0.19 0.00 -0.15 -0.04 0.89 0.51 1axsB1 SER 821 H -0.06 0.77 0.36 -0.55 8.46 8.98 1axsB1 SER 821 HA -0.04 0.08 0.95 -0.75 4.49 4.72 1axsB1 SER 821 HB2 -0.05 -0.10 0.08 -0.04 3.95 3.84 1axsB1 SER 821 HB3 -0.07 -0.01 -0.02 -0.04 3.93 3.79 1axsB1 SER 822 H -0.03 0.13 0.07 -0.55 8.46 8.09 1axsB1 SER 822 HA -0.01 0.28 0.35 -0.75 4.49 4.35 1axsB1 SER 822 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.89 1axsB1 SER 822 HB3 -0.02 0.07 -0.13 -0.04 3.93 3.80 1axsB1 LEU 823 H -0.01 0.46 -0.39 -0.55 8.37 7.88 1axsB1 LEU 823 HA 0.02 -0.01 0.20 -0.75 4.35 3.80 1axsB1 LEU 823 HB2 0.01 0.02 -0.20 -0.04 1.64 1.43 1axsB1 LEU 823 HB3 0.03 -0.03 -0.19 -0.04 1.64 1.42 1axsB1 LEU 823 HG -0.01 0.11 -0.09 -0.04 1.64 1.61 1axsB1 LEU 823 HD13 -0.00 -0.05 -0.48 -0.04 0.93 0.36 1axsB1 LEU 823 HD23 -0.00 -0.02 -0.15 -0.04 0.89 0.68 1axsB1 THR 83 H 0.04 0.17 0.19 -0.55 8.28 8.13 1axsB1 THR 83 HA 0.03 0.15 0.74 -0.75 4.39 4.55 1axsB1 THR 83 HB 0.02 -0.06 0.22 -0.04 4.32 4.46 1axsB1 THR 83 HG23 0.01 0.07 -0.08 -0.04 1.22 1.18 1axsB1 SER 84 H 0.04 0.17 0.20 -0.55 8.46 8.32 1axsB1 SER 84 HA 0.07 0.17 0.51 -0.75 4.49 4.48 1axsB1 SER 84 HB2 0.06 0.03 0.09 -0.04 3.95 4.09 1axsB1 SER 84 HB3 0.06 0.07 0.20 -0.04 3.93 4.22 1axsB1 GLU 85 H 0.03 0.05 -0.18 -0.55 8.60 7.96 1axsB1 GLU 85 HA 0.02 0.09 0.37 -0.75 4.29 4.01 1axsB1 GLU 85 HB2 0.02 -0.04 0.02 -0.04 2.09 2.06 1axsB1 GLU 85 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 1axsB1 GLU 85 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 1axsB1 GLU 85 HG3 0.02 0.01 0.04 -0.04 2.34 2.36 1axsB1 ASP 86 H 0.07 0.30 -0.54 -0.55 8.40 7.68 1axsB1 ASP 86 HA 0.19 0.11 0.48 -0.75 4.63 4.65 1axsB1 ASP 86 HB2 0.09 0.09 -0.03 -0.04 2.71 2.83 1axsB1 ASP 86 HB3 0.15 -0.01 0.02 -0.04 2.70 2.83 1axsB1 SER 87 H 0.08 0.41 -0.26 -0.55 8.46 8.14 1axsB1 SER 87 HA 0.12 0.32 0.61 -0.75 4.49 4.79 1axsB1 SER 87 HB2 0.07 0.24 0.31 -0.04 3.95 4.54 1axsB1 SER 87 HB3 0.07 -0.08 0.11 -0.04 3.93 3.99 1axsB1 ALA 88 H 0.08 0.44 0.47 -0.55 8.40 8.85 1axsB1 ALA 88 HA -0.06 0.00 0.47 -0.75 4.34 3.99 1axsB1 ALA 88 HB3 -0.28 0.07 -0.20 -0.04 1.41 0.96 1axsB1 VAL 89 H -0.16 0.49 0.31 -0.55 8.24 8.33 1axsB1 VAL 89 HA -0.10 0.17 0.67 -0.75 4.13 4.11 1axsB1 VAL 89 HB -0.09 0.04 0.13 -0.04 2.12 2.17 1axsB1 VAL 89 HG13 -0.50 -0.03 -0.22 -0.04 0.97 0.18 1axsB1 VAL 89 HG23 -0.05 -0.01 -0.08 -0.04 0.95 0.77 1axsB1 TYR 90 H -0.00 0.40 0.28 -0.55 8.29 8.42 1axsB1 TYR 90 HA 0.07 0.31 1.13 -0.75 4.56 5.31 1axsB1 TYR 90 HB2 0.10 0.04 0.10 -0.04 3.06 3.25 1axsB1 TYR 90 HB3 0.25 -0.02 -0.06 -0.04 2.98 3.11 1axsB1 TYR 90 HD2 0.07 0.06 -0.12 -0.04 7.15 7.12 1axsB1 TYR 90 HE2 0.04 0.03 -0.06 -0.04 6.85 6.83 1axsB1 TYR 91 H 0.39 0.65 0.33 -0.55 8.29 9.11 1axsB1 TYR 91 HA 0.16 0.08 0.94 -0.75 4.56 4.99 1axsB1 TYR 91 HB2 0.35 -0.04 -0.03 -0.04 3.06 3.30 1axsB1 TYR 91 HB3 0.35 0.03 -0.03 -0.04 2.98 3.29 1axsB1 TYR 91 HD2 0.20 0.07 -0.27 -0.04 7.15 7.11 1axsB1 TYR 91 HE2 0.04 0.11 -0.26 -0.04 6.85 6.70 1axsB1 CYS 92 H -0.04 0.17 0.24 -0.55 8.50 8.32 1axsB1 CYS 92 HA -1.01 0.40 0.96 -0.75 4.58 4.17 1axsB1 CYS 92 HB2 -1.45 0.07 0.03 -0.04 2.97 1.57 1axsB1 CYS 92 HB3 -2.15 0.02 -0.10 -0.04 2.97 0.69 1axsB1 ALA 93 H -0.56 0.55 0.27 -0.55 8.40 8.11 1axsB1 ALA 93 HA -0.33 0.22 0.90 -0.75 4.34 4.38 1axsB1 ALA 93 HB3 -1.03 -0.01 -0.14 -0.04 1.41 0.20 1axsB1 ARG 94 H -0.20 0.46 0.31 -0.55 8.46 8.48 1axsB1 ARG 94 HA -0.12 0.22 0.80 -0.75 4.34 4.49 1axsB1 ARG 94 HB2 -0.28 -0.02 0.10 -0.04 1.90 1.66 1axsB1 ARG 94 HB3 -0.20 -0.11 0.21 -0.04 1.80 1.65 1axsB1 ARG 94 HG2 -0.22 0.14 -0.07 -0.04 1.67 1.48 1axsB1 ARG 94 HG3 -0.28 0.03 -0.04 -0.04 1.67 1.34 1axsB1 ARG 94 HD2 -2.17 -0.04 -0.10 -0.04 3.22 0.86 1axsB1 ARG 94 HD3 -1.33 -0.04 -0.04 -0.04 3.22 1.76 1axsB1 GLY 95 H 0.07 0.61 0.22 -0.55 8.43 8.78 1axsB1 GLY 95 HA2 0.18 0.12 0.76 -0.51 4.01 4.56 1axsB1 GLY 95 HA3 0.13 -0.09 0.37 -0.51 4.01 3.91 1axsB1 HIS 96 H 0.26 0.05 0.15 -0.55 8.41 8.33 1axsB1 HIS 96 HA 0.41 0.21 0.82 -0.75 4.63 5.32 1axsB1 HIS 96 HB2 -0.30 0.11 0.21 -0.04 3.26 3.25 1axsB1 HIS 96 HB3 -0.81 -0.05 0.10 -0.04 3.20 2.39 1axsB1 HIS 96 HD2 -0.38 0.10 -0.17 -0.04 6.97 6.47 1axsB1 HIS 96 HE1 -1.01 -0.01 -0.07 -0.04 7.75 6.61 1axsB1 SER 97 H -0.01 0.59 0.49 -0.55 8.46 8.99 1axsB1 SER 97 HA -0.63 0.38 0.87 -0.75 4.49 4.36 1axsB1 SER 97 HB2 -2.15 0.10 -0.11 -0.04 3.95 1.74 1axsB1 SER 97 HB3 -1.04 0.07 0.09 -0.04 3.93 3.01 1axsB1 TYR 98 H -0.30 0.25 0.16 -0.55 8.29 7.85 1axsB1 TYR 98 HA 0.05 0.17 0.66 -0.75 4.56 4.69 1axsB1 TYR 98 HB2 -0.01 -0.00 0.17 -0.04 3.06 3.18 1axsB1 TYR 98 HB3 0.06 0.03 0.25 -0.04 2.98 3.29 1axsB1 TYR 98 HD2 0.09 0.02 0.02 -0.04 7.15 7.24 1axsB1 TYR 98 HE2 0.28 0.00 -0.04 -0.04 6.85 7.05 1axsB1 TYR 99 H -0.21 -0.09 -0.62 -0.55 8.29 6.82 1axsB1 TYR 99 HA 0.13 0.12 0.46 -0.75 4.56 4.52 1axsB1 TYR 99 HB2 0.09 0.01 0.13 -0.04 3.06 3.25 1axsB1 TYR 99 HB3 0.08 0.13 -0.14 -0.04 2.98 3.01 1axsB1 TYR 99 HD2 0.10 0.05 -0.41 -0.04 7.15 6.85 1axsB1 TYR 99 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 1axsB1 PHE 100 H 0.02 0.10 0.12 -0.55 8.34 8.03 1axsB1 PHE 100 HA 0.22 0.15 0.53 -0.75 4.62 4.75 1axsB1 PHE 100 HB2 0.46 0.13 -0.19 -0.04 3.15 3.52 1axsB1 PHE 100 HB3 0.31 -0.06 -0.07 -0.04 3.06 3.20 1axsB1 PHE 100 HD2 0.29 0.04 -0.06 -0.04 7.28 7.52 1axsB1 PHE 100 HE2 0.09 0.02 -0.04 -0.04 7.38 7.40 1axsB1 PHE 100 HZ 0.07 0.03 -0.05 -0.04 7.32 7.32 1axsB1 TYR 1001 H -1.01 0.29 0.10 -0.55 8.29 7.12 1axsB1 TYR 1001 HA -0.09 0.09 0.49 -0.75 4.56 4.30 1axsB1 TYR 1001 HB2 -0.00 0.13 -0.03 -0.04 3.06 3.12 1axsB1 TYR 1001 HB3 -0.12 0.01 -0.03 -0.04 2.98 2.80 1axsB1 TYR 1001 HD2 0.01 0.10 -0.11 -0.04 7.15 7.11 1axsB1 TYR 1001 HE2 -0.03 0.01 -0.23 -0.04 6.85 6.56 1axsB1 ASP 1002 H -0.50 0.10 0.24 -0.55 8.40 7.68 1axsB1 ASP 1002 HA -0.31 0.16 0.75 -0.75 4.63 4.48 1axsB1 ASP 1002 HB2 -0.09 0.02 0.13 -0.04 2.71 2.73 1axsB1 ASP 1002 HB3 -0.23 -0.06 -0.12 -0.04 2.70 2.25 1axsB1 GLY 1003 H -0.87 -0.06 0.21 -0.55 8.43 7.17 1axsB1 GLY 1003 HA2 -0.49 0.00 0.30 -0.51 4.01 3.32 1axsB1 GLY 1003 HA3 -0.31 0.23 0.68 -0.51 4.01 4.10 1axsB1 ASP 101 H -0.10 0.12 0.16 -0.55 8.40 8.02 1axsB1 ASP 101 HA 0.00 0.41 0.99 -0.75 4.63 5.28 1axsB1 ASP 101 HB2 -0.19 -0.05 -0.09 -0.04 2.71 2.34 1axsB1 ASP 101 HB3 -0.22 0.20 0.03 -0.04 2.70 2.68 1axsB1 TYR 102 H 0.07 0.30 0.32 -0.55 8.29 8.43 1axsB1 TYR 102 HA 0.07 0.16 0.81 -0.75 4.56 4.84 1axsB1 TYR 102 HB2 -0.18 -0.10 0.10 -0.04 3.06 2.84 1axsB1 TYR 102 HB3 -0.06 0.08 -0.02 -0.04 2.98 2.94 1axsB1 TYR 102 HD2 -0.13 0.05 -0.07 -0.04 7.15 6.96 1axsB1 TYR 102 HE2 -0.10 0.01 -0.07 -0.04 6.85 6.66 1axsB1 TRP 103 H 0.34 0.20 0.17 -0.55 7.97 8.13 1axsB1 TRP 103 HA -0.03 0.18 1.24 -0.75 4.62 5.26 1axsB1 TRP 103 HB2 -0.06 0.01 0.08 -0.04 3.23 3.22 1axsB1 TRP 103 HB3 -0.05 0.09 0.08 -0.04 3.23 3.31 1axsB1 TRP 103 HD1 -0.11 0.04 -0.26 -0.04 7.22 6.85 1axsB1 TRP 103 HE1 -0.09 -0.02 -0.13 -0.04 10.20 9.93 1axsB1 TRP 103 HE3 -0.21 0.02 -0.13 -0.04 7.59 7.23 1axsB1 TRP 103 HZ2 -0.05 -0.02 -0.11 -0.04 7.44 7.23 1axsB1 TRP 103 HZ3 -0.13 -0.01 -0.16 -0.04 7.13 6.78 1axsB1 TRP 103 HH2 -0.02 -0.02 -0.13 -0.04 7.19 6.97 1axsB1 GLY 104 H 0.19 0.41 0.34 -0.55 8.43 8.83 1axsB1 GLY 104 HA2 0.11 0.29 0.72 -0.51 4.01 4.62 1axsB1 GLY 104 HA3 0.10 -0.10 0.41 -0.51 4.01 3.91 1axsB1 GLN 105 H 0.11 0.11 0.26 -0.55 8.47 8.41 1axsB1 GLN 105 HA 0.19 0.18 0.71 -0.75 4.36 4.68 1axsB1 GLN 105 HB2 0.07 0.08 0.07 -0.04 2.15 2.33 1axsB1 GLN 105 HB3 0.08 0.00 0.15 -0.04 2.02 2.21 1axsB1 GLN 105 HG2 0.05 0.01 0.12 -0.04 2.40 2.55 1axsB1 GLN 105 HG3 0.08 0.03 0.21 -0.04 2.39 2.67 1axsB1 GLN 105 HE21 0.04 0.16 0.10 -0.04 6.97 7.22 1axsB1 GLN 105 HE22 0.04 -0.02 0.08 -0.04 7.69 7.74 1axsB1 GLY 106 H 0.13 -0.11 -0.06 -0.55 8.43 7.84 1axsB1 GLY 106 HA2 -0.37 0.26 0.33 -0.51 4.01 3.72 1axsB1 GLY 106 HA3 -0.40 0.15 0.63 -0.51 4.01 3.88 1axsB1 THR 107 H -0.12 0.24 0.25 -0.55 8.28 8.10 1axsB1 THR 107 HA 0.01 0.12 0.77 -0.75 4.39 4.53 1axsB1 THR 107 HB 0.13 -0.02 0.06 -0.04 4.32 4.44 1axsB1 THR 107 HG23 0.08 0.02 -0.27 -0.04 1.22 1.00 1axsB1 SER 108 H 0.00 0.12 0.12 -0.55 8.46 8.16 1axsB1 SER 108 HA 0.01 0.15 0.64 -0.75 4.49 4.54 1axsB1 SER 108 HB2 -0.02 -0.01 0.00 -0.04 3.95 3.88 1axsB1 SER 108 HB3 -0.02 -0.03 0.13 -0.04 3.93 3.97 1axsB1 VAL 109 H 0.09 0.50 0.34 -0.55 8.24 8.63 1axsB1 VAL 109 HA 0.06 0.37 1.06 -0.75 4.13 4.86 1axsB1 VAL 109 HB 0.35 0.03 0.23 -0.04 2.12 2.69 1axsB1 VAL 109 HG13 0.08 -0.03 -0.29 -0.04 0.97 0.69 1axsB1 VAL 109 HG23 0.08 0.02 -0.16 -0.04 0.95 0.84 1axsB1 THR 110 H 0.02 0.89 0.27 -0.55 8.28 8.90 1axsB1 THR 110 HA 0.05 0.09 0.90 -0.75 4.39 4.68 1axsB1 THR 110 HB -0.08 -0.03 0.01 -0.04 4.32 4.18 1axsB1 THR 110 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.14 1axsB1 VAL 111 H 0.09 0.15 0.04 -0.55 8.24 7.97 1axsB1 VAL 111 HA 0.07 0.44 0.94 -0.75 4.13 4.83 1axsB1 VAL 111 HB 0.07 -0.07 -0.09 -0.04 2.12 1.99 1axsB1 VAL 111 HG13 0.05 0.01 -0.51 -0.04 0.97 0.48 1axsB1 VAL 111 HG23 0.07 0.01 -0.38 -0.04 0.95 0.60 1axsB1 SER 112 H 0.14 0.31 0.00 -0.55 8.46 8.37 1axsB1 SER 112 HA 0.10 0.16 0.88 -0.75 4.49 4.87 1axsB1 SER 112 HB2 0.14 -0.08 0.13 -0.04 3.95 4.10 1axsB1 SER 112 HB3 0.34 -0.02 -0.18 -0.04 3.93 4.02 1axsB1 SER 113 H 0.05 0.09 0.18 -0.55 8.46 8.22 1axsB1 SER 113 HA 0.04 0.15 0.70 -0.75 4.49 4.63 1axsB1 SER 113 HB2 0.01 -0.04 0.14 -0.04 3.95 4.02 1axsB1 SER 113 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1axsB1 ALA 114 H 0.01 -0.08 -0.03 -0.55 8.40 7.75 1axsB1 ALA 114 HA -0.02 0.06 0.42 -0.75 4.34 4.04 1axsB1 ALA 114 HB3 -0.26 0.01 0.02 -0.04 1.41 1.14 1axsB1 SER 115 H 0.03 0.08 0.11 -0.55 8.46 8.14 1axsB1 SER 115 HA 0.15 0.18 0.74 -0.75 4.49 4.82 1axsB1 SER 115 HB2 0.07 0.04 0.06 -0.04 3.95 4.08 1axsB1 SER 115 HB3 0.08 -0.05 0.14 -0.04 3.93 4.06 1axsB1 THR 116 H 0.14 0.06 0.10 -0.55 8.28 8.03 1axsB1 THR 116 HA 0.33 0.20 0.25 -0.75 4.39 4.41 1axsB1 THR 116 HB 0.16 -0.02 -0.06 -0.04 4.32 4.36 1axsB1 THR 116 HG23 0.06 0.06 0.06 -0.04 1.22 1.36 1axsB1 LYS 117 H 0.34 0.61 0.28 -0.55 8.42 9.09 1axsB1 LYS 117 HA 0.13 0.05 0.64 -0.75 4.32 4.39 1axsB1 LYS 117 HB2 0.20 -0.04 -0.15 -0.04 1.87 1.83 1axsB1 LYS 117 HB3 0.13 0.12 -0.06 -0.04 1.79 1.95 1axsB1 LYS 117 HG2 0.08 0.12 -0.01 -0.04 1.46 1.61 1axsB1 LYS 117 HG3 0.06 -0.07 -0.10 -0.04 1.46 1.31 1axsB1 LYS 117 HD2 0.07 -0.04 0.10 -0.04 1.69 1.77 1axsB1 LYS 117 HD3 0.05 -0.07 0.01 -0.04 1.68 1.63 1axsB1 LYS 117 HE2 0.09 0.08 -0.06 -0.04 2.99 3.06 1axsB1 LYS 117 HE3 0.06 -0.08 0.07 -0.04 2.99 3.00 1axsB1 GLY 118 H 0.11 0.11 0.12 -0.55 8.43 8.23 1axsB1 GLY 118 HA2 0.24 0.05 0.54 -0.51 4.01 4.33 1axsB1 GLY 118 HA3 0.10 0.03 0.30 -0.51 4.01 3.93 1axsB1 PRO 119 HA 0.05 0.35 0.34 -0.51 4.44 4.68 1axsB1 PRO 119 HB2 -0.11 -0.03 -0.26 -0.04 2.28 1.84 1axsB1 PRO 119 HB3 -0.20 -0.00 -0.19 -0.04 2.02 1.59 1axsB1 PRO 119 HG2 -0.11 0.01 -0.05 -0.04 2.03 1.83 1axsB1 PRO 119 HG3 -0.28 -0.02 -0.09 -0.04 2.03 1.60 1axsB1 PRO 119 HD2 0.02 0.06 0.17 -0.04 3.68 3.89 1axsB1 PRO 119 HD3 -0.25 0.13 0.17 -0.04 3.65 3.66 1axsB1 SER 120 H -0.05 0.76 0.28 -0.55 8.46 8.91 1axsB1 SER 120 HA -0.18 0.10 0.78 -0.75 4.49 4.43 1axsB1 SER 120 HB2 -0.28 -0.09 0.14 -0.04 3.95 3.69 1axsB1 SER 120 HB3 -0.23 -0.02 0.06 -0.04 3.93 3.70 1axsB1 VAL 121 H -0.30 0.19 0.13 -0.55 8.24 7.72 1axsB1 VAL 121 HA -0.32 0.42 1.24 -0.75 4.13 4.71 1axsB1 VAL 121 HB -0.15 -0.05 -0.08 -0.04 2.12 1.80 1axsB1 VAL 121 HG13 -0.14 0.02 0.07 -0.04 0.97 0.88 1axsB1 VAL 121 HG23 -0.09 -0.02 -0.23 -0.04 0.95 0.58 1axsB1 PHE 122 H -0.08 0.61 0.39 -0.55 8.34 8.71 1axsB1 PHE 122 HA 0.03 0.20 0.92 -0.75 4.62 5.03 1axsB1 PHE 122 HB2 0.04 -0.06 0.05 -0.04 3.15 3.14 1axsB1 PHE 122 HB3 0.04 0.06 0.11 -0.04 3.06 3.23 1axsB1 PHE 122 HD2 0.03 0.01 -0.02 -0.04 7.28 7.26 1axsB1 PHE 122 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.29 1axsB1 PHE 122 HZ 0.02 -0.01 -0.06 -0.04 7.32 7.24 1axsB1 PRO 123 HA 0.15 0.16 0.77 -0.51 4.44 5.02 1axsB1 PRO 123 HB2 0.12 0.03 0.07 -0.04 2.28 2.46 1axsB1 PRO 123 HB3 0.12 0.05 0.15 -0.04 2.02 2.29 1axsB1 PRO 123 HG2 0.10 0.02 0.15 -0.04 2.03 2.26 1axsB1 PRO 123 HG3 0.10 0.06 0.15 -0.04 2.03 2.31 1axsB1 PRO 123 HD2 0.19 0.09 0.25 -0.04 3.68 4.17 1axsB1 PRO 123 HD3 0.21 0.17 0.28 -0.04 3.65 4.26 1axsB1 LEU 124 H 0.17 0.69 0.13 -0.55 8.37 8.82 1axsB1 LEU 124 HA 0.10 0.18 0.72 -0.75 4.35 4.59 1axsB1 LEU 124 HB2 0.16 -0.21 -0.02 -0.04 1.64 1.53 1axsB1 LEU 124 HB3 0.10 0.04 0.03 -0.04 1.64 1.77 1axsB1 LEU 124 HG 0.16 -0.07 -0.45 -0.04 1.64 1.25 1axsB1 LEU 124 HD13 0.15 0.00 -0.20 -0.04 0.93 0.84 1axsB1 LEU 124 HD23 0.11 0.05 -0.14 -0.04 0.89 0.87 1axsB1 ALA 125 H 0.08 0.25 -0.37 -0.55 8.40 7.81 1axsB1 ALA 125 HA 0.08 0.15 0.34 -0.75 4.34 4.15 1axsB1 ALA 125 HB3 0.05 -0.01 -0.01 -0.04 1.41 1.41 1axsB1 PRO 126 HA 0.01 0.18 0.64 -0.51 4.44 4.77 1axsB1 PRO 126 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.19 1axsB1 PRO 126 HB3 -0.02 0.12 -0.09 -0.04 2.02 1.99 1axsB1 PRO 126 HG2 0.05 -0.20 0.16 -0.04 2.03 2.00 1axsB1 PRO 126 HG3 0.04 0.08 0.00 -0.04 2.03 2.11 1axsB1 PRO 126 HD2 0.07 0.20 0.17 -0.04 3.68 4.08 1axsB1 PRO 126 HD3 0.06 0.12 0.15 -0.04 3.65 3.94 1axsB1 SER 127 H 0.01 0.15 0.30 -0.55 8.46 8.37 1axsB1 SER 127 HA 0.02 0.08 0.52 -0.75 4.49 4.36 1axsB1 SER 127 HB2 0.01 -0.03 -0.07 -0.04 3.95 3.82 1axsB1 SER 127 HB3 0.01 0.06 0.11 -0.04 3.93 4.06 1axsB1 SER 128 H 0.01 0.15 0.14 -0.55 8.46 8.21 1axsB1 SER 128 HA 0.01 0.11 0.33 -0.75 4.49 4.19 1axsB1 SER 128 HB2 0.01 -0.05 0.22 -0.04 3.95 4.09 1axsB1 SER 128 HB3 0.01 0.05 0.09 -0.04 3.93 4.03 1axsB1 LYS 129 H 0.00 0.52 0.42 -0.55 8.42 8.80 1axsB1 LYS 129 HA 0.00 -0.06 0.40 -0.75 4.32 3.91 1axsB1 LYS 129 HB2 -0.00 0.08 0.30 -0.04 1.87 2.20 1axsB1 LYS 129 HB3 -0.00 0.09 0.18 -0.04 1.79 2.02 1axsB1 LYS 129 HG2 -0.00 0.03 0.13 -0.04 1.46 1.58 1axsB1 LYS 129 HG3 -0.00 -0.04 0.00 -0.04 1.46 1.38 1axsB1 LYS 129 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.56 1axsB1 LYS 129 HD3 -0.00 -0.02 0.11 -0.04 1.68 1.73 1axsB1 LYS 129 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1axsB1 LYS 129 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1axsB1 SER 130 H 0.00 0.26 0.33 -0.55 8.46 8.51 1axsB1 SER 130 HA 0.00 0.15 0.69 -0.75 4.49 4.58 1axsB1 SER 130 HB2 0.00 0.12 -0.02 -0.04 3.95 4.01 1axsB1 SER 130 HB3 0.00 -0.04 0.04 -0.04 3.93 3.89 1axsB1 THR 131 H 0.00 0.04 0.02 -0.55 8.28 7.79 1axsB1 THR 131 HA 0.00 0.07 0.46 -0.75 4.39 4.17 1axsB1 THR 131 HB 0.00 0.00 0.10 -0.04 4.32 4.38 1axsB1 THR 131 HG23 0.00 -0.01 0.06 -0.04 1.22 1.24 1axsB1 SER 132 H 0.00 0.38 0.23 -0.55 8.46 8.53 1axsB1 SER 132 HA 0.00 -0.00 0.34 -0.75 4.49 4.07 1axsB1 SER 132 HB2 -0.00 0.09 0.10 -0.04 3.95 4.10 1axsB1 SER 132 HB3 -0.00 -0.00 0.08 -0.04 3.93 3.97 1axsB1 GLY 133 H -0.00 0.10 -0.22 -0.55 8.43 7.77 1axsB1 GLY 133 HA2 -0.00 0.12 0.47 -0.51 4.01 4.09 1axsB1 GLY 133 HA3 -0.00 0.01 0.25 -0.51 4.01 3.76 1axsB1 GLY 134 H -0.00 0.19 0.08 -0.55 8.43 8.16 1axsB1 GLY 134 HA2 -0.00 0.05 0.41 -0.51 4.01 3.96 1axsB1 GLY 134 HA3 -0.00 0.08 0.40 -0.51 4.01 3.98 1axsB1 THR 135 H -0.01 0.14 0.19 -0.55 8.28 8.06 1axsB1 THR 135 HA -0.01 -0.13 1.09 -0.75 4.39 4.59 1axsB1 THR 135 HB -0.03 0.21 -0.06 -0.04 4.32 4.40 1axsB1 THR 135 HG23 -0.02 -0.05 -0.14 -0.04 1.22 0.97 1axsB1 ALA 136 H -0.03 0.52 0.28 -0.55 8.40 8.62 1axsB1 ALA 136 HA -0.02 0.13 1.03 -0.75 4.34 4.72 1axsB1 ALA 136 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1axsB1 ALA 137 H -0.03 0.15 0.25 -0.55 8.40 8.23 1axsB1 ALA 137 HA -0.11 0.28 1.16 -0.75 4.34 4.91 1axsB1 ALA 137 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.35 1axsB1 LEU 138 H -0.18 0.76 0.48 -0.55 8.37 8.89 1axsB1 LEU 138 HA -0.01 0.25 0.71 -0.75 4.35 4.55 1axsB1 LEU 138 HB2 0.00 0.05 0.14 -0.04 1.64 1.80 1axsB1 LEU 138 HB3 -0.08 -0.02 -0.18 -0.04 1.64 1.32 1axsB1 LEU 138 HG -0.40 -0.05 -0.32 -0.04 1.64 0.83 1axsB1 LEU 138 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 1axsB1 LEU 138 HD23 -0.51 0.04 -0.08 -0.04 0.89 0.30 1axsB1 GLY 139 H 0.11 0.40 0.27 -0.55 8.43 8.67 1axsB1 GLY 139 HA2 0.25 0.09 0.67 -0.51 4.01 4.51 1axsB1 GLY 139 HA3 0.21 0.08 0.57 -0.51 4.01 4.36 1axsB1 CYS 140 H 0.36 0.72 0.41 -0.55 8.50 9.44 1axsB1 CYS 140 HA 0.18 0.19 0.95 -0.75 4.58 5.14 1axsB1 CYS 140 HB2 0.07 -0.04 0.01 -0.04 2.97 2.97 1axsB1 CYS 140 HB3 -0.01 -0.00 -0.10 -0.04 2.97 2.82 1axsB1 LEU 141 H 0.14 0.74 0.26 -0.55 8.37 8.97 1axsB1 LEU 141 HA 0.14 0.17 1.00 -0.75 4.35 4.91 1axsB1 LEU 141 HB2 0.16 -0.01 -0.04 -0.04 1.64 1.71 1axsB1 LEU 141 HB3 0.26 -0.03 0.14 -0.04 1.64 1.96 1axsB1 LEU 141 HG 0.18 0.02 -0.32 -0.04 1.64 1.48 1axsB1 LEU 141 HD13 0.12 0.02 -0.09 -0.04 0.93 0.94 1axsB1 LEU 141 HD23 0.25 -0.01 -0.08 -0.04 0.89 1.02 1axsB1 VAL 142 H 0.10 0.53 0.24 -0.55 8.24 8.56 1axsB1 VAL 142 HA -0.05 0.17 0.72 -0.75 4.13 4.22 1axsB1 VAL 142 HB 0.08 -0.01 0.11 -0.04 2.12 2.26 1axsB1 VAL 142 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.66 1axsB1 VAL 142 HG23 -0.07 -0.00 -0.19 -0.04 0.95 0.64 1axsB1 LYS 143 H -0.05 0.87 0.31 -0.55 8.42 8.99 1axsB1 LYS 143 HA 0.13 0.12 1.13 -0.75 4.32 4.95 1axsB1 LYS 143 HB2 0.21 -0.03 -0.08 -0.04 1.87 1.92 1axsB1 LYS 143 HB3 0.18 0.05 0.07 -0.04 1.79 2.06 1axsB1 LYS 143 HG2 0.15 0.01 -0.09 -0.04 1.46 1.49 1axsB1 LYS 143 HG3 0.09 -0.14 0.08 -0.04 1.46 1.46 1axsB1 LYS 143 HD2 0.13 -0.00 -0.07 -0.04 1.69 1.70 1axsB1 LYS 143 HD3 0.20 0.01 -0.06 -0.04 1.68 1.79 1axsB1 LYS 143 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.97 1axsB1 LYS 143 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.97 1axsB1 ASP 144 H 0.05 0.10 0.15 -0.55 8.40 8.15 1axsB1 ASP 144 HA -0.02 0.01 0.37 -0.75 4.63 4.23 1axsB1 ASP 144 HB2 0.06 0.10 0.03 -0.04 2.71 2.86 1axsB1 ASP 144 HB3 0.03 0.00 0.04 -0.04 2.70 2.73 1axsB1 TYR 145 H -0.24 0.41 0.17 -0.55 8.29 8.09 1axsB1 TYR 145 HA 0.00 0.29 0.56 -0.75 4.56 4.66 1axsB1 TYR 145 HB2 -0.59 0.12 -0.04 -0.04 3.06 2.51 1axsB1 TYR 145 HB3 -0.18 -0.05 -0.42 -0.04 2.98 2.28 1axsB1 TYR 145 HD2 -0.15 0.08 -0.51 -0.04 7.15 6.53 1axsB1 TYR 145 HE2 -0.02 0.02 -0.27 -0.04 6.85 6.53 1axsB1 PHE 146 H 0.31 0.63 0.24 -0.55 8.34 8.97 1axsB1 PHE 146 HA 0.27 -0.06 0.37 -0.75 4.62 4.45 1axsB1 PHE 146 HB2 0.05 0.05 -0.29 -0.04 3.15 2.92 1axsB1 PHE 146 HB3 0.11 0.08 -0.12 -0.04 3.06 3.09 1axsB1 PHE 146 HD2 0.14 0.08 -0.25 -0.04 7.28 7.21 1axsB1 PHE 146 HE2 0.13 0.04 -0.15 -0.04 7.38 7.36 1axsB1 PHE 146 HZ 0.09 -0.07 -0.10 -0.04 7.32 7.20 1axsB1 PRO 147 HA -1.20 0.09 0.30 -0.51 4.44 3.12 1axsB1 PRO 147 HB2 -0.35 -0.00 -0.00 -0.04 2.28 1.88 1axsB1 PRO 147 HB3 -1.02 0.05 0.01 -0.04 2.02 1.02 1axsB1 PRO 147 HG2 -0.13 0.04 -0.02 -0.04 2.03 1.88 1axsB1 PRO 147 HG3 -0.18 0.02 -0.01 -0.04 2.03 1.82 1axsB1 PRO 147 HD2 -0.00 0.05 0.28 -0.04 3.68 3.96 1axsB1 PRO 147 HD3 -0.04 0.11 0.13 -0.04 3.65 3.81 1axsB1 GLU 148 H -0.28 0.09 0.03 -0.55 8.60 7.89 1axsB1 GLU 148 HA -0.19 0.04 0.10 -0.75 4.29 3.49 1axsB1 GLU 148 HB2 -0.63 -0.03 0.09 -0.04 2.09 1.48 1axsB1 GLU 148 HB3 -0.28 0.05 -0.06 -0.04 1.99 1.65 1axsB1 GLU 148 HG2 -1.80 -0.04 -0.02 -0.04 2.34 0.44 1axsB1 GLU 148 HG3 -0.91 0.02 -0.04 -0.04 2.34 1.37 1axsB1 PRO 149 HA -0.00 0.08 0.65 -0.51 4.44 4.66 1axsB1 PRO 149 HB2 -0.02 0.00 0.04 -0.04 2.28 2.26 1axsB1 PRO 149 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 1axsB1 PRO 149 HG2 -0.04 0.03 0.01 -0.04 2.03 1.99 1axsB1 PRO 149 HG3 -0.04 0.01 -0.03 -0.04 2.03 1.92 1axsB1 PRO 149 HD2 0.01 0.18 -0.33 -0.04 3.68 3.50 1axsB1 PRO 149 HD3 -0.09 -0.05 -0.18 -0.04 3.65 3.28 1axsB1 VAL 150 H -0.01 0.23 0.30 -0.55 8.24 8.21 1axsB1 VAL 150 HA -0.03 0.16 0.85 -0.75 4.13 4.36 1axsB1 VAL 150 HB -0.62 0.06 -0.20 -0.04 2.12 1.31 1axsB1 VAL 150 HG13 -0.13 0.00 -0.14 -0.04 0.97 0.66 1axsB1 VAL 150 HG23 -0.27 -0.00 -0.16 -0.04 0.95 0.47 1axsB1 THR 151 H -0.08 0.39 0.27 -0.55 8.28 8.31 1axsB1 THR 151 HA -0.04 0.20 1.07 -0.75 4.39 4.87 1axsB1 THR 151 HB -0.05 0.01 -0.05 -0.04 4.32 4.19 1axsB1 THR 151 HG23 -0.02 0.02 0.03 -0.04 1.22 1.21 1axsB1 VAL 152 H -0.04 0.24 0.21 -0.55 8.24 8.10 1axsB1 VAL 152 HA -0.15 0.45 0.91 -0.75 4.13 4.58 1axsB1 VAL 152 HB -0.00 -0.00 -0.04 -0.04 2.12 2.03 1axsB1 VAL 152 HG13 -0.22 -0.01 -0.08 -0.04 0.97 0.62 1axsB1 VAL 152 HG23 -0.05 0.00 -0.28 -0.04 0.95 0.59 1axsB1 SER 153 H -0.33 0.25 0.28 -0.55 8.46 8.12 1axsB1 SER 153 HA 0.07 0.15 0.46 -0.75 4.49 4.42 1axsB1 SER 153 HB2 0.02 0.02 0.17 -0.04 3.95 4.12 1axsB1 SER 153 HB3 -0.03 0.21 -0.23 -0.04 3.93 3.84 1axsB1 TRP 154 H 0.23 0.35 0.15 -0.55 7.97 8.16 1axsB1 TRP 154 HA 0.02 0.39 1.31 -0.75 4.62 5.59 1axsB1 TRP 154 HB2 0.00 0.24 0.02 -0.04 3.23 3.46 1axsB1 TRP 154 HB3 0.05 -0.03 -0.06 -0.04 3.23 3.14 1axsB1 TRP 154 HD1 -0.03 0.01 -0.26 -0.04 7.22 6.90 1axsB1 TRP 154 HE1 -0.02 -0.03 -0.27 -0.04 10.20 9.84 1axsB1 TRP 154 HE3 0.09 -0.10 -0.27 -0.04 7.59 7.27 1axsB1 TRP 154 HZ2 0.01 0.12 -0.16 -0.04 7.44 7.37 1axsB1 TRP 154 HZ3 0.06 -0.02 -0.30 -0.04 7.13 6.83 1axsB1 TRP 154 HH2 0.02 0.05 -0.33 -0.04 7.19 6.88 1axsB1 ASN 155 H 0.19 0.73 0.35 -0.55 8.53 9.25 1axsB1 ASN 155 HA 0.10 0.05 0.35 -0.75 4.76 4.51 1axsB1 ASN 155 HB2 0.19 -0.10 -0.11 -0.04 2.88 2.81 1axsB1 ASN 155 HB3 0.10 0.07 0.22 -0.04 2.79 3.14 1axsB1 ASN 155 HD21 0.16 0.15 0.03 -0.04 7.03 7.32 1axsB1 ASN 155 HD22 0.18 -0.01 -0.03 -0.04 7.74 7.84 1axsB1 SER 156 H 0.01 0.09 -0.31 -0.55 8.46 7.70 1axsB1 SER 156 HA -0.01 -0.00 0.19 -0.75 4.49 3.91 1axsB1 SER 156 HB2 0.02 0.15 -0.02 -0.04 3.95 4.05 1axsB1 SER 156 HB3 0.00 0.03 0.07 -0.04 3.93 4.00 1axsB1 GLY 157 H 0.04 -0.06 -0.21 -0.55 8.43 7.65 1axsB1 GLY 157 HA2 0.06 -0.05 0.28 -0.51 4.01 3.79 1axsB1 GLY 157 HA3 0.03 0.03 0.26 -0.51 4.01 3.82 1axsB1 ALA 158 H 0.06 0.42 -1.06 -0.55 8.40 7.28 1axsB1 ALA 158 HA 0.04 -0.02 0.42 -0.75 4.34 4.03 1axsB1 ALA 158 HB3 0.06 -0.05 0.15 -0.04 1.41 1.53 1axsB1 LEU 159 H 0.14 0.20 -0.14 -0.55 8.37 8.02 1axsB1 LEU 159 HA 0.06 0.02 0.51 -0.75 4.35 4.19 1axsB1 LEU 159 HB2 0.18 -0.00 -0.04 -0.04 1.64 1.74 1axsB1 LEU 159 HB3 0.25 -0.11 -0.09 -0.04 1.64 1.65 1axsB1 LEU 159 HG -0.07 0.02 -0.40 -0.04 1.64 1.15 1axsB1 LEU 159 HD13 -0.02 0.00 -0.08 -0.04 0.93 0.79 1axsB1 LEU 159 HD23 -0.09 -0.01 -0.17 -0.04 0.89 0.58 1axsB1 THR 160 H 0.01 0.04 0.18 -0.55 8.28 7.96 1axsB1 THR 160 HA 0.02 0.18 0.94 -0.75 4.39 4.78 1axsB1 THR 160 HB -0.00 -0.08 0.19 -0.04 4.32 4.39 1axsB1 THR 160 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.01 1axsB1 SER 161 H -0.03 0.06 0.18 -0.55 8.46 8.12 1axsB1 SER 161 HA -0.08 0.00 0.43 -0.75 4.49 4.09 1axsB1 SER 161 HB2 -0.04 0.02 0.12 -0.04 3.95 4.00 1axsB1 SER 161 HB3 -0.05 0.03 0.09 -0.04 3.93 3.95 1axsB1 GLY 162 H -0.15 0.10 0.22 -0.55 8.43 8.06 1axsB1 GLY 162 HA2 -0.18 -0.02 0.37 -0.51 4.01 3.68 1axsB1 GLY 162 HA3 -0.16 0.17 0.54 -0.51 4.01 4.04 1axsB1 VAL 163 H -0.26 0.24 -0.05 -0.55 8.24 7.62 1axsB1 VAL 163 HA -0.33 0.26 0.96 -0.75 4.13 4.26 1axsB1 VAL 163 HB -0.10 -0.02 0.05 -0.04 2.12 2.01 1axsB1 VAL 163 HG13 0.06 -0.03 -0.10 -0.04 0.97 0.86 1axsB1 VAL 163 HG23 -0.20 0.09 -0.22 -0.04 0.95 0.57 1axsB1 HIS 164 H -0.08 0.66 0.29 -0.55 8.41 8.72 1axsB1 HIS 164 HA -0.19 0.13 0.80 -0.75 4.63 4.62 1axsB1 HIS 164 HB2 -0.20 -0.06 0.02 -0.04 3.26 2.98 1axsB1 HIS 164 HB3 -0.61 -0.00 -0.07 -0.04 3.20 2.48 1axsB1 HIS 164 HD2 -0.07 -0.02 -0.23 -0.04 6.97 6.60 1axsB1 HIS 164 HE1 -0.06 -0.04 -0.02 -0.04 7.75 7.59 1axsB1 THR 165 H -0.08 0.22 0.11 -0.55 8.28 7.98 1axsB1 THR 165 HA 0.01 0.25 1.15 -0.75 4.39 5.04 1axsB1 THR 165 HB 0.01 -0.00 0.14 -0.04 4.32 4.42 1axsB1 THR 165 HG23 0.06 0.02 -0.14 -0.04 1.22 1.11 1axsB1 PHE 166 H 0.16 0.66 0.34 -0.55 8.34 8.95 1axsB1 PHE 166 HA 0.06 0.14 0.67 -0.75 4.62 4.73 1axsB1 PHE 166 HB2 0.07 -0.20 0.20 -0.04 3.15 3.18 1axsB1 PHE 166 HB3 0.05 0.10 0.10 -0.04 3.06 3.27 1axsB1 PHE 166 HD2 0.05 0.03 0.01 -0.04 7.28 7.33 1axsB1 PHE 166 HE2 0.00 -0.03 -0.09 -0.04 7.38 7.22 1axsB1 PHE 166 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.14 1axsB1 PRO 167 HA 0.10 0.00 0.47 -0.51 4.44 4.49 1axsB1 PRO 167 HB2 0.10 0.12 0.01 -0.04 2.28 2.47 1axsB1 PRO 167 HB3 0.08 0.00 0.15 -0.04 2.02 2.21 1axsB1 PRO 167 HG2 0.13 0.01 0.09 -0.04 2.03 2.23 1axsB1 PRO 167 HG3 0.10 0.03 0.10 -0.04 2.03 2.22 1axsB1 PRO 167 HD2 0.30 0.03 0.25 -0.04 3.68 4.23 1axsB1 PRO 167 HD3 0.11 0.17 0.21 -0.04 3.65 4.11 1axsB1 ALA 168 H 0.09 0.04 0.17 -0.55 8.40 8.16 1axsB1 ALA 168 HA 0.17 0.10 0.40 -0.75 4.34 4.26 1axsB1 ALA 168 HB3 0.11 -0.02 0.01 -0.04 1.41 1.47 1axsB1 VAL 169 H 0.15 0.56 0.31 -0.55 8.24 8.71 1axsB1 VAL 169 HA 0.13 0.13 0.91 -0.75 4.13 4.55 1axsB1 VAL 169 HB 0.07 0.05 -0.01 -0.04 2.12 2.19 1axsB1 VAL 169 HG13 0.05 0.09 0.06 -0.04 0.97 1.12 1axsB1 VAL 169 HG23 0.03 0.01 -0.04 -0.04 0.95 0.92 1axsB1 LEU 170 H 0.10 0.15 0.10 -0.55 8.37 8.18 1axsB1 LEU 170 HA -0.37 0.13 0.60 -0.75 4.35 3.95 1axsB1 LEU 170 HB2 0.00 -0.04 0.07 -0.04 1.64 1.63 1axsB1 LEU 170 HB3 -0.09 -0.01 0.07 -0.04 1.64 1.57 1axsB1 LEU 170 HG -0.49 -0.05 -0.08 -0.04 1.64 0.98 1axsB1 LEU 170 HD13 -0.13 0.02 -0.10 -0.04 0.93 0.68 1axsB1 LEU 170 HD23 -0.83 0.05 -0.36 -0.04 0.89 -0.29 1axsB1 GLN 171 H -0.19 0.82 0.33 -0.55 8.47 8.89 1axsB1 GLN 171 HA -0.05 0.19 0.72 -0.75 4.36 4.46 1axsB1 GLN 171 HB2 -0.08 -0.12 0.07 -0.04 2.15 1.98 1axsB1 GLN 171 HB3 -0.04 -0.11 0.16 -0.04 2.02 1.99 1axsB1 GLN 171 HG2 -0.02 0.02 -0.08 -0.04 2.40 2.28 1axsB1 GLN 171 HG3 -0.06 0.21 0.03 -0.04 2.39 2.53 1axsB1 GLN 171 HE21 0.00 -0.12 -0.06 -0.04 6.97 6.75 1axsB1 GLN 171 HE22 -0.06 0.10 -0.43 -0.04 7.69 7.26 1axsB1 SER 172 H -0.04 0.16 0.16 -0.55 8.46 8.19 1axsB1 SER 172 HA -0.05 0.13 0.42 -0.75 4.49 4.23 1axsB1 SER 172 HB2 -0.03 0.05 -0.00 -0.04 3.95 3.92 1axsB1 SER 172 HB3 -0.03 0.04 0.12 -0.04 3.93 4.02 1axsB1 SER 173 H -0.06 0.03 -0.19 -0.55 8.46 7.70 1axsB1 SER 173 HA -0.06 0.12 0.37 -0.75 4.49 4.17 1axsB1 SER 173 HB2 -0.05 0.07 0.08 -0.04 3.95 4.01 1axsB1 SER 173 HB3 -0.04 -0.00 0.07 -0.04 3.93 3.91 1axsB1 GLY 174 H -0.13 0.43 -0.71 -0.55 8.43 7.47 1axsB1 GLY 174 HA2 -0.19 0.05 0.24 -0.51 4.01 3.59 1axsB1 GLY 174 HA3 -0.20 0.11 0.57 -0.51 4.01 3.98 1axsB1 LEU 175 H -0.16 -0.09 -0.31 -0.55 8.37 7.27 1axsB1 LEU 175 HA -0.13 0.26 0.73 -0.75 4.35 4.45 1axsB1 LEU 175 HB2 -0.09 -0.12 -0.05 -0.04 1.64 1.34 1axsB1 LEU 175 HB3 -0.08 -0.00 0.01 -0.04 1.64 1.52 1axsB1 LEU 175 HG 0.01 0.06 -0.40 -0.04 1.64 1.27 1axsB1 LEU 175 HD13 -0.07 0.02 -0.36 -0.04 0.93 0.48 1axsB1 LEU 175 HD23 -0.04 0.00 -0.15 -0.04 0.89 0.66 1axsB1 TYR 176 H -0.18 0.70 0.29 -0.55 8.29 8.55 1axsB1 TYR 176 HA -0.17 0.28 0.89 -0.75 4.56 4.80 1axsB1 TYR 176 HB2 -1.08 0.11 -0.07 -0.04 3.06 1.98 1axsB1 TYR 176 HB3 -0.43 -0.05 -0.06 -0.04 2.98 2.40 1axsB1 TYR 176 HD2 0.01 0.04 -0.27 -0.04 7.15 6.89 1axsB1 TYR 176 HE2 0.13 -0.03 -0.06 -0.04 6.85 6.85 1axsB1 SER 177 H 0.06 0.31 0.26 -0.55 8.46 8.54 1axsB1 SER 177 HA 0.26 0.21 0.59 -0.75 4.49 4.80 1axsB1 SER 177 HB2 0.11 0.12 0.14 -0.04 3.95 4.29 1axsB1 SER 177 HB3 0.05 -0.27 0.17 -0.04 3.93 3.85 1axsB1 LEU 178 H 0.25 0.43 0.31 -0.55 8.37 8.81 1axsB1 LEU 178 HA 0.16 0.18 0.73 -0.75 4.35 4.67 1axsB1 LEU 178 HB2 0.21 0.19 0.07 -0.04 1.64 2.06 1axsB1 LEU 178 HB3 0.20 -0.10 -0.16 -0.04 1.64 1.54 1axsB1 LEU 178 HG 0.22 -0.07 -0.07 -0.04 1.64 1.68 1axsB1 LEU 178 HD13 0.12 -0.01 -0.42 -0.04 0.93 0.58 1axsB1 LEU 178 HD23 0.13 0.03 -0.10 -0.04 0.89 0.91 1axsB1 SER 179 H 0.30 0.26 0.23 -0.55 8.46 8.70 1axsB1 SER 179 HA 0.20 0.25 1.15 -0.75 4.49 5.33 1axsB1 SER 179 HB2 0.26 -0.02 0.05 -0.04 3.95 4.20 1axsB1 SER 179 HB3 0.30 0.02 -0.06 -0.04 3.93 4.15 1axsB1 SER 180 H 0.25 0.57 0.34 -0.55 8.46 9.07 1axsB1 SER 180 HA 0.19 0.36 1.09 -0.75 4.49 5.38 1axsB1 SER 180 HB2 0.16 -0.03 -0.05 -0.04 3.95 3.99 1axsB1 SER 180 HB3 0.39 -0.07 0.11 -0.04 3.93 4.31 1axsB1 VAL 181 H 0.13 0.68 0.35 -0.55 8.24 8.84 1axsB1 VAL 181 HA 0.08 0.18 1.15 -0.75 4.13 4.78 1axsB1 VAL 181 HB 0.05 0.01 0.01 -0.04 2.12 2.15 1axsB1 VAL 181 HG13 0.24 -0.03 -0.24 -0.04 0.97 0.90 1axsB1 VAL 181 HG23 0.16 0.04 -0.08 -0.04 0.95 1.04 1axsB1 VAL 182 H -0.27 0.74 0.44 -0.55 8.24 8.60 1axsB1 VAL 182 HA -0.33 0.43 0.79 -0.75 4.13 4.26 1axsB1 VAL 182 HB -1.21 -0.06 -0.30 -0.04 2.12 0.50 1axsB1 VAL 182 HG13 -1.00 0.01 -0.18 -0.04 0.97 -0.24 1axsB1 VAL 182 HG23 -0.48 -0.00 -0.33 -0.04 0.95 0.09 1axsB1 THR 183 H -0.21 0.48 0.25 -0.55 8.28 8.25 1axsB1 THR 183 HA -0.15 0.19 1.10 -0.75 4.39 4.77 1axsB1 THR 183 HB -0.06 -0.02 -0.10 -0.04 4.32 4.09 1axsB1 THR 183 HG23 -0.03 -0.02 -0.15 -0.04 1.22 0.97 1axsB1 VAL 184 H -0.16 0.61 0.29 -0.55 8.24 8.43 1axsB1 VAL 184 HA -0.10 0.17 0.86 -0.75 4.13 4.31 1axsB1 VAL 184 HB -0.00 0.11 -0.02 -0.04 2.12 2.17 1axsB1 VAL 184 HG13 -0.45 -0.02 -0.21 -0.04 0.97 0.25 1axsB1 VAL 184 HG23 -0.29 -0.00 -0.10 -0.04 0.95 0.52 1axsB1 PRO 185 HA -0.01 0.01 0.48 -0.51 4.44 4.41 1axsB1 PRO 185 HB2 0.02 -0.08 0.14 -0.04 2.28 2.33 1axsB1 PRO 185 HB3 0.01 0.04 0.14 -0.04 2.02 2.16 1axsB1 PRO 185 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 1axsB1 PRO 185 HG3 -0.00 0.05 0.10 -0.04 2.03 2.14 1axsB1 PRO 185 HD2 0.03 0.16 0.18 -0.04 3.68 4.01 1axsB1 PRO 185 HD3 -0.02 0.17 0.18 -0.04 3.65 3.94 1axsB1 SER 186 H -0.01 0.17 0.43 -0.55 8.46 8.51 1axsB1 SER 186 HA 0.00 0.08 0.33 -0.75 4.49 4.14 1axsB1 SER 186 HB2 -0.00 -0.16 -0.10 -0.04 3.95 3.65 1axsB1 SER 186 HB3 0.00 0.15 0.05 -0.04 3.93 4.09 1axsB1 SER 187 H 0.01 -0.14 -0.91 -0.55 8.46 6.88 1axsB1 SER 187 HA 0.02 0.07 0.43 -0.75 4.49 4.26 1axsB1 SER 187 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 1axsB1 SER 187 HB3 0.01 -0.03 0.10 -0.04 3.93 3.97 1axsB1 SER 188 H 0.03 0.05 0.03 -0.55 8.46 8.02 1axsB1 SER 188 HA 0.02 -0.13 0.36 -0.75 4.49 3.98 1axsB1 SER 188 HB2 0.06 0.09 0.12 -0.04 3.95 4.18 1axsB1 SER 188 HB3 0.02 -0.00 0.03 -0.04 3.93 3.94 1axsB1 LEU 189 H 0.03 -0.17 0.42 -0.55 8.37 8.10 1axsB1 LEU 189 HA 0.15 0.25 0.86 -0.75 4.35 4.85 1axsB1 LEU 189 HB2 0.05 0.35 0.08 -0.04 1.64 2.07 1axsB1 LEU 189 HB3 0.05 -0.11 0.03 -0.04 1.64 1.58 1axsB1 LEU 189 HG 0.09 -0.08 0.00 -0.04 1.64 1.61 1axsB1 LEU 189 HD13 0.08 0.05 -0.21 -0.04 0.93 0.81 1axsB1 LEU 189 HD23 0.03 0.04 -0.03 -0.04 0.89 0.89 1axsB1 GLY 190 H 0.03 0.12 0.25 -0.55 8.43 8.28 1axsB1 GLY 190 HA2 0.02 0.19 0.61 -0.51 4.01 4.32 1axsB1 GLY 190 HA3 0.01 0.03 0.33 -0.51 4.01 3.88 1axsB1 THR 191 H 0.00 -0.10 -0.05 -0.55 8.28 7.58 1axsB1 THR 191 HA -0.01 0.11 0.43 -0.75 4.39 4.16 1axsB1 THR 191 HB -0.01 -0.04 -0.03 -0.04 4.32 4.21 1axsB1 THR 191 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 1axsB1 GLN 192 H -0.04 0.23 -0.82 -0.55 8.47 7.29 1axsB1 GLN 192 HA -0.11 0.02 0.37 -0.75 4.36 3.89 1axsB1 GLN 192 HB2 -0.12 0.09 0.01 -0.04 2.15 2.09 1axsB1 GLN 192 HB3 -0.14 -0.12 -0.33 -0.04 2.02 1.38 1axsB1 GLN 192 HG2 -0.67 -0.04 -0.27 -0.04 2.40 1.37 1axsB1 GLN 192 HG3 -0.49 0.27 -0.20 -0.04 2.39 1.93 1axsB1 GLN 192 HE21 -0.08 -0.06 0.00 -0.04 6.97 6.78 1axsB1 GLN 192 HE22 -0.17 0.07 0.04 -0.04 7.69 7.60 1axsB1 THR 193 H -0.16 0.08 0.09 -0.55 8.28 7.75 1axsB1 THR 193 HA -0.05 0.30 0.92 -0.75 4.39 4.80 1axsB1 THR 193 HB -0.01 -0.06 -0.04 -0.04 4.32 4.17 1axsB1 THR 193 HG23 0.11 -0.04 0.10 -0.04 1.22 1.36 1axsB1 TYR 194 H 0.29 0.36 0.22 -0.55 8.29 8.61 1axsB1 TYR 194 HA 0.15 0.18 0.93 -0.75 4.56 5.07 1axsB1 TYR 194 HB2 0.27 0.01 -0.04 -0.04 3.06 3.26 1axsB1 TYR 194 HB3 0.36 -0.07 -0.01 -0.04 2.98 3.22 1axsB1 TYR 194 HD2 0.05 -0.03 -0.09 -0.04 7.15 7.04 1axsB1 TYR 194 HE2 -0.02 0.04 -0.07 -0.04 6.85 6.76 1axsB1 ILE 195 H 0.37 0.11 0.19 -0.55 8.25 8.37 1axsB1 ILE 195 HA 0.09 0.07 1.23 -0.75 4.18 4.81 1axsB1 ILE 195 HB 0.00 0.11 -0.50 -0.04 1.89 1.46 1axsB1 ILE 195 HG12 0.02 -0.13 -0.02 -0.04 1.49 1.31 1axsB1 ILE 195 HG13 -0.09 -0.07 -0.46 -0.04 1.21 0.55 1axsB1 ILE 195 HG23 0.07 0.02 -0.26 -0.04 0.93 0.71 1axsB1 ILE 195 HD13 -0.05 0.03 -0.36 -0.04 0.88 0.46 1axsB1 CYS 196 H -0.37 0.25 0.28 -0.55 8.50 8.12 1axsB1 CYS 196 HA -1.55 0.20 0.93 -0.75 4.58 3.41 1axsB1 CYS 196 HB2 -0.98 -0.01 -0.00 -0.04 2.97 1.94 1axsB1 CYS 196 HB3 -1.81 -0.02 -0.02 -0.04 2.97 1.07 1axsB1 ASN 197 H -0.50 0.86 0.35 -0.55 8.53 8.70 1axsB1 ASN 197 HA -0.18 0.11 0.71 -0.75 4.76 4.64 1axsB1 ASN 197 HB2 -0.15 -0.06 0.09 -0.04 2.88 2.71 1axsB1 ASN 197 HB3 -0.11 0.04 -0.07 -0.04 2.79 2.61 1axsB1 ASN 197 HD21 -0.07 -0.08 -0.18 -0.04 7.03 6.66 1axsB1 ASN 197 HD22 -0.13 0.13 -0.35 -0.04 7.74 7.34 1axsB1 VAL 198 H -0.17 0.40 -0.02 -0.55 8.24 7.89 1axsB1 VAL 198 HA -0.14 0.43 0.95 -0.75 4.13 4.62 1axsB1 VAL 198 HB -0.13 0.02 0.13 -0.04 2.12 2.10 1axsB1 VAL 198 HG13 -0.15 -0.01 -0.19 -0.04 0.97 0.59 1axsB1 VAL 198 HG23 -0.19 0.00 -0.19 -0.04 0.95 0.54 1axsB1 ASN 199 H -0.09 0.70 0.33 -0.55 8.53 8.92 1axsB1 ASN 199 HA -0.05 0.25 1.13 -0.75 4.76 5.34 1axsB1 ASN 199 HB2 -0.05 0.01 0.11 -0.04 2.88 2.91 1axsB1 ASN 199 HB3 -0.05 -0.01 -0.06 -0.04 2.79 2.64 1axsB1 ASN 199 HD21 -0.04 -0.02 -0.13 -0.04 7.03 6.80 1axsB1 ASN 199 HD22 -0.04 0.02 -0.10 -0.04 7.74 7.59 1axsB1 HIS 200 H 0.02 0.85 0.25 -0.55 8.41 8.98 1axsB1 HIS 200 HA -0.13 0.20 1.00 -0.75 4.63 4.93 1axsB1 HIS 200 HB2 -0.21 -0.01 0.00 -0.04 3.26 3.01 1axsB1 HIS 200 HB3 -0.08 0.01 0.22 -0.04 3.20 3.31 1axsB1 HIS 200 HD2 -0.16 0.19 -0.01 -0.04 6.97 6.95 1axsB1 HIS 200 HE1 0.13 0.22 -0.25 -0.04 7.75 7.80 1axsB1 LYS 201 H -0.12 0.26 0.04 -0.55 8.42 8.04 1axsB1 LYS 201 HA -0.12 -0.03 0.29 -0.75 4.32 3.71 1axsB1 LYS 201 HB2 -0.08 0.02 0.08 -0.04 1.87 1.85 1axsB1 LYS 201 HB3 -0.12 0.09 0.11 -0.04 1.79 1.83 1axsB1 LYS 201 HG2 -0.07 -0.05 0.02 -0.04 1.46 1.33 1axsB1 LYS 201 HG3 -0.05 0.01 -0.00 -0.04 1.46 1.38 1axsB1 LYS 201 HD2 -0.06 0.04 -0.04 -0.04 1.69 1.59 1axsB1 LYS 201 HD3 -0.07 -0.02 -0.25 -0.04 1.68 1.30 1axsB1 LYS 201 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1axsB1 LYS 201 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.86 1axsB1 PRO 202 HA -0.13 -0.00 0.45 -0.51 4.44 4.24 1axsB1 PRO 202 HB2 -0.32 0.12 -0.01 -0.04 2.28 2.02 1axsB1 PRO 202 HB3 -0.11 -0.04 0.16 -0.04 2.02 2.00 1axsB1 PRO 202 HG2 -0.12 0.21 -0.01 -0.04 2.03 2.07 1axsB1 PRO 202 HG3 -0.14 -0.05 0.09 -0.04 2.03 1.90 1axsB1 PRO 202 HD2 -0.87 0.12 -0.16 -0.04 3.68 2.73 1axsB1 PRO 202 HD3 -0.22 0.06 0.16 -0.04 3.65 3.61 1axsB1 SER 203 H -0.39 0.27 -0.42 -0.55 8.46 7.37 1axsB1 SER 203 HA -0.00 0.17 0.86 -0.75 4.49 4.77 1axsB1 SER 203 HB2 0.09 -0.01 0.03 -0.04 3.95 4.02 1axsB1 SER 203 HB3 0.14 -0.05 -0.19 -0.04 3.93 3.79 1axsB1 ASN 204 H -0.11 0.74 -0.13 -0.55 8.53 8.47 1axsB1 ASN 204 HA -0.05 -0.06 0.33 -0.75 4.76 4.23 1axsB1 ASN 204 HB2 -0.02 0.08 -0.25 -0.04 2.88 2.66 1axsB1 ASN 204 HB3 -0.02 -0.07 0.19 -0.04 2.79 2.86 1axsB1 ASN 204 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.91 1axsB1 ASN 204 HD22 -0.01 0.00 -0.07 -0.04 7.74 7.62 1axsB1 THR 205 H -0.03 0.33 -0.14 -0.55 8.28 7.89 1axsB1 THR 205 HA -0.00 0.19 0.89 -0.75 4.39 4.72 1axsB1 THR 205 HB 0.03 0.13 -0.07 -0.04 4.32 4.37 1axsB1 THR 205 HG23 0.12 -0.09 0.01 -0.04 1.22 1.22 1axsB1 LYS 206 H -0.02 0.27 0.09 -0.55 8.42 8.21 1axsB1 LYS 206 HA -0.04 0.12 0.94 -0.75 4.32 4.58 1axsB1 LYS 206 HB2 -0.03 -0.00 -0.03 -0.04 1.87 1.77 1axsB1 LYS 206 HB3 -0.03 0.03 0.14 -0.04 1.79 1.89 1axsB1 LYS 206 HG2 -0.05 -0.06 -0.15 -0.04 1.46 1.16 1axsB1 LYS 206 HG3 -0.04 0.01 -0.06 -0.04 1.46 1.32 1axsB1 LYS 206 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.61 1axsB1 LYS 206 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 1axsB1 LYS 206 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1axsB1 LYS 206 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 1axsB1 VAL 207 H -0.07 0.95 0.27 -0.55 8.24 8.84 1axsB1 VAL 207 HA -0.05 0.21 0.94 -0.75 4.13 4.48 1axsB1 VAL 207 HB -0.09 -0.03 0.25 -0.04 2.12 2.20 1axsB1 VAL 207 HG13 -0.07 -0.02 0.07 -0.04 0.97 0.91 1axsB1 VAL 207 HG23 -0.05 0.03 -0.19 -0.04 0.95 0.70 1axsB1 ASP 208 H -0.05 0.17 -0.21 -0.55 8.40 7.76 1axsB1 ASP 208 HA -0.10 0.04 0.46 -0.75 4.63 4.28 1axsB1 ASP 208 HB2 -0.04 0.03 0.14 -0.04 2.71 2.80 1axsB1 ASP 208 HB3 -0.05 -0.01 0.03 -0.04 2.70 2.63 1axsB1 LYS 209 H -0.11 0.61 0.55 -0.55 8.42 8.92 1axsB1 LYS 209 HA -0.03 0.14 0.84 -0.75 4.32 4.51 1axsB1 LYS 209 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.89 1axsB1 LYS 209 HB3 -0.05 0.02 -0.04 -0.04 1.79 1.68 1axsB1 LYS 209 HG2 -0.07 0.00 -0.03 -0.04 1.46 1.33 1axsB1 LYS 209 HG3 -0.11 -0.01 -0.07 -0.04 1.46 1.23 1axsB1 LYS 209 HD2 -0.00 -0.18 -0.58 -0.04 1.69 0.89 1axsB1 LYS 209 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1axsB1 LYS 209 HE2 -0.02 -0.06 -0.26 -0.04 2.99 2.61 1axsB1 LYS 209 HE3 0.05 -0.05 -0.25 -0.04 2.99 2.71 1axsB1 LYS 210 H 0.01 0.20 0.19 -0.55 8.42 8.26 1axsB1 LYS 210 HA 0.04 -0.03 1.31 -0.75 4.32 4.89 1axsB1 LYS 210 HB2 0.09 0.06 -0.19 -0.04 1.87 1.79 1axsB1 LYS 210 HB3 0.04 -0.07 -0.06 -0.04 1.79 1.66 1axsB1 LYS 210 HG2 0.09 0.02 -0.92 -0.04 1.46 0.61 1axsB1 LYS 210 HG3 0.08 -0.02 -0.20 -0.04 1.46 1.28 1axsB1 LYS 210 HD2 0.04 0.00 -0.09 -0.04 1.69 1.60 1axsB1 LYS 210 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 1axsB1 LYS 210 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 1axsB1 LYS 210 HE3 0.06 -0.04 -0.20 -0.04 2.99 2.77 1axsB1 VAL 211 H 0.25 0.40 0.28 -0.55 8.24 8.62 1axsB1 VAL 211 HA 0.13 0.09 0.84 -0.75 4.13 4.44 1axsB1 VAL 211 HB 0.32 -0.02 0.08 -0.04 2.12 2.46 1axsB1 VAL 211 HG13 0.16 0.02 -0.10 -0.04 0.97 1.01 1axsB1 VAL 211 HG23 0.31 0.03 -0.04 -0.04 0.95 1.21 1axsB1 GLU 212 H 0.10 0.12 0.21 -0.55 8.60 8.48 1axsB1 GLU 212 HA 0.10 0.15 0.68 -0.75 4.29 4.46 1axsB1 GLU 212 HB2 0.06 0.07 0.10 -0.04 2.09 2.27 1axsB1 GLU 212 HB3 0.06 -0.02 0.10 -0.04 1.99 2.09 1axsB1 GLU 212 HG2 0.05 0.10 -0.13 -0.04 2.34 2.32 1axsB1 GLU 212 HG3 0.05 -0.01 0.04 -0.04 2.34 2.38 1axsB1 PRO 213 HA 0.07 0.11 0.56 -0.51 4.44 4.66 1axsB1 PRO 213 HB2 0.05 -0.01 -0.03 -0.04 2.28 2.26 1axsB1 PRO 213 HB3 0.09 0.08 0.07 -0.04 2.02 2.22 1axsB1 PRO 213 HG2 0.05 -0.03 0.01 -0.04 2.03 2.02 1axsB1 PRO 213 HG3 0.06 0.18 -0.03 -0.04 2.03 2.21 1axsB1 PRO 213 HD2 0.06 0.04 0.23 -0.04 3.68 3.96 1axsB1 PRO 213 HD3 0.09 0.20 0.27 -0.04 3.65 4.16 1axsB1 LYS 214 H 0.04 0.35 0.07 -0.55 8.42 8.33 1axsB1 LYS 214 HA 0.03 0.07 0.18 -0.75 4.32 3.84 1axsB1 LYS 214 HB2 0.03 -0.03 -0.47 -0.04 1.87 1.36 1axsB1 LYS 214 HB3 0.03 0.07 0.11 -0.04 1.79 1.95 1axsB1 LYS 214 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 1axsB1 LYS 214 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 1axsB1 LYS 214 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 1axsB1 LYS 214 HD3 0.02 0.04 0.00 -0.04 1.68 1.70 1axsB1 LYS 214 HE2 0.01 -0.03 0.02 -0.04 2.99 2.96 1axsB1 LYS 214 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97