============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 8 0.900 16.469 55.935 3.221 -99.200 -91.000 TYR 18 0.840 4.012 39.797 -4.546 -99.200 -91.000 HIS 22 0.900 12.470 35.503 -5.817 -99.200 -91.000 HIS 28 0.900 21.215 41.817 3.702 -99.200 -91.000 PHE 31 1.000 26.607 45.694 -4.245 -99.200 -91.000 TYR 37 0.840 17.446 52.463 6.688 -99.200 -91.000 HIS 39 0.900 11.603 54.293 2.316 -99.200 -91.000 HIS 44 0.900 0.261 58.375 -7.096 -99.200 -91.000 PHE 69 1.000 12.033 60.833 -12.514 -99.200 -91.000 PHE 75 1.000 12.739 41.449 -12.849 -99.200 -91.000 TYR 84 0.840 -14.485 31.932 -10.681 -99.200 -91.000 HIS 87 0.900 -13.399 30.945 -15.706 -99.200 -91.000 TRP 89 1.040 -11.826 30.114 -19.963 -99.200 -91.000 TRP6 89 1.020 -11.157 32.388 -19.952 -99.200 -91.000 HIS 112 0.900 -3.507 44.045 -12.034 -99.200 -91.000 PHE 121 1.000 -7.788 48.797 -24.480 -99.200 -91.000 PHE 123 1.000 -4.968 43.538 -16.688 -99.200 -91.000 HIS 132 0.900 -17.887 48.070 -8.338 -99.200 -91.000 PHE 133 1.000 -13.508 44.105 -4.960 -99.200 -91.000 TYR 170 0.840 -2.312 31.327 -8.792 -99.200 -91.000 TYR 186 0.840 20.356 56.583 -12.094 -99.200 -91.000 TYR 196 0.840 21.725 56.398 -7.003 -99.200 -91.000 HIS 210 0.900 13.160 33.861 -10.701 -99.200 -91.000 PHE 211 1.000 10.399 35.995 -14.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6aA1 GLU 87 HA 0.00 -0.01 0.11 -0.75 4.29 3.64 1i6aA1 GLU 87 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 1i6aA1 GLU 87 HB3 0.01 -0.21 0.16 -0.04 1.99 1.91 1i6aA1 GLU 87 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1i6aA1 GLU 87 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1i6aA1 THR 88 H -0.00 0.08 0.06 -0.55 8.28 7.87 1i6aA1 THR 88 HA -0.04 0.11 0.48 -0.75 4.39 4.19 1i6aA1 THR 88 HB -0.01 0.00 0.07 -0.04 4.32 4.34 1i6aA1 THR 88 HG23 -0.07 -0.00 -0.11 -0.04 1.22 1.00 1i6aA1 MET 89 H -0.00 0.07 -0.17 -0.55 8.47 7.82 1i6aA1 MET 89 HA -0.12 0.25 0.88 -0.75 4.52 4.77 1i6aA1 MET 89 HB2 0.07 -0.02 0.12 -0.04 2.15 2.28 1i6aA1 MET 89 HB3 -0.26 0.03 0.10 -0.04 2.03 1.86 1i6aA1 MET 89 HG2 -0.08 -0.12 -0.15 -0.04 2.63 2.24 1i6aA1 MET 89 HG3 -0.44 0.04 -0.05 -0.04 2.56 2.07 1i6aA1 MET 89 HE3 -0.89 -0.01 -0.08 -0.04 2.10 1.07 1i6aA1 SER 90 H -0.02 0.33 -0.33 -0.55 8.46 7.90 1i6aA1 SER 90 HA 0.03 0.22 0.56 -0.75 4.49 4.54 1i6aA1 SER 90 HB2 0.01 0.03 -0.10 -0.04 3.95 3.84 1i6aA1 SER 90 HB3 0.02 -0.06 0.05 -0.04 3.93 3.90 1i6aA1 GLY 91 H 0.03 0.29 0.19 -0.55 8.43 8.39 1i6aA1 GLY 91 HA2 0.04 -0.03 0.39 -0.51 4.01 3.91 1i6aA1 GLY 91 HA3 0.03 0.12 0.56 -0.51 4.01 4.22 1i6aA1 PRO 92 HA 0.12 0.42 0.69 -0.51 4.44 5.16 1i6aA1 PRO 92 HB2 0.10 -0.02 -0.03 -0.04 2.28 2.30 1i6aA1 PRO 92 HB3 0.19 -0.01 0.08 -0.04 2.02 2.24 1i6aA1 PRO 92 HG2 0.09 0.03 0.08 -0.04 2.03 2.20 1i6aA1 PRO 92 HG3 0.08 0.00 0.07 -0.04 2.03 2.14 1i6aA1 PRO 92 HD2 0.06 0.10 0.25 -0.04 3.68 4.05 1i6aA1 PRO 92 HD3 0.08 0.08 0.18 -0.04 3.65 3.95 1i6aA1 LEU 93 H 0.07 0.52 0.32 -0.55 8.37 8.74 1i6aA1 LEU 93 HA 0.11 0.07 0.64 -0.75 4.35 4.42 1i6aA1 LEU 93 HB2 0.04 0.12 -0.23 -0.04 1.64 1.52 1i6aA1 LEU 93 HB3 0.04 -0.09 -0.03 -0.04 1.64 1.51 1i6aA1 LEU 93 HG 0.07 -0.08 -0.11 -0.04 1.64 1.48 1i6aA1 LEU 93 HD13 0.18 0.02 0.04 -0.04 0.93 1.13 1i6aA1 LEU 93 HD23 0.02 0.00 -0.15 -0.04 0.89 0.73 1i6aA1 HIS 94 H 0.20 0.17 0.14 -0.55 8.41 8.37 1i6aA1 HIS 94 HA 0.23 0.26 1.02 -0.75 4.63 5.39 1i6aA1 HIS 94 HB2 -0.01 -0.06 0.25 -0.04 3.26 3.40 1i6aA1 HIS 94 HB3 -0.03 0.04 0.10 -0.04 3.20 3.26 1i6aA1 HIS 94 HD2 -0.00 0.00 -0.14 -0.04 6.97 6.79 1i6aA1 HIS 94 HE1 -0.36 -0.02 -0.03 -0.04 7.75 7.29 1i6aA1 ILE 95 H 0.16 0.75 0.37 -0.55 8.25 8.98 1i6aA1 ILE 95 HA 0.03 0.25 1.18 -0.75 4.18 4.89 1i6aA1 ILE 95 HB 0.05 -0.01 0.05 -0.04 1.89 1.94 1i6aA1 ILE 95 HG12 0.01 0.01 -0.14 -0.04 1.49 1.33 1i6aA1 ILE 95 HG13 -0.00 0.00 -0.21 -0.04 1.21 0.96 1i6aA1 ILE 95 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.68 1i6aA1 ILE 95 HD13 0.03 -0.01 -0.32 -0.04 0.88 0.54 1i6aA1 GLY 96 H -0.00 0.61 0.47 -0.55 8.43 8.96 1i6aA1 GLY 96 HA2 0.09 0.28 1.05 -0.51 4.01 4.92 1i6aA1 GLY 96 HA3 -0.01 -0.04 0.34 -0.51 4.01 3.79 1i6aA1 LEU 97 H 0.03 0.67 0.48 -0.55 8.37 9.01 1i6aA1 LEU 97 HA 0.01 0.29 1.05 -0.75 4.35 4.95 1i6aA1 LEU 97 HB2 0.02 -0.03 0.09 -0.04 1.64 1.67 1i6aA1 LEU 97 HB3 0.03 -0.07 0.12 -0.04 1.64 1.68 1i6aA1 LEU 97 HG 0.01 -0.03 -0.06 -0.04 1.64 1.53 1i6aA1 LEU 97 HD13 0.04 0.01 -0.07 -0.04 0.93 0.86 1i6aA1 LEU 97 HD23 0.03 0.03 -0.43 -0.04 0.89 0.48 1i6aA1 ILE 98 H 0.02 0.32 0.32 -0.55 8.25 8.36 1i6aA1 ILE 98 HA 0.01 0.40 0.72 -0.75 4.18 4.55 1i6aA1 ILE 98 HB 0.04 -0.05 0.17 -0.04 1.89 2.00 1i6aA1 ILE 98 HG12 0.03 0.15 0.25 -0.04 1.49 1.87 1i6aA1 ILE 98 HG13 0.06 -0.16 -0.05 -0.04 1.21 1.01 1i6aA1 ILE 98 HG23 0.00 0.03 0.08 -0.04 0.93 1.00 1i6aA1 ILE 98 HD13 0.04 0.01 0.10 -0.04 0.88 0.99 1i6aA1 PRO 99 HA 0.02 0.12 0.42 -0.51 4.44 4.49 1i6aA1 PRO 99 HB2 0.05 0.02 0.04 -0.04 2.28 2.35 1i6aA1 PRO 99 HB3 0.04 0.07 0.09 -0.04 2.02 2.17 1i6aA1 PRO 99 HG2 0.03 0.03 -0.03 -0.04 2.03 2.02 1i6aA1 PRO 99 HG3 0.02 0.08 -0.05 -0.04 2.03 2.03 1i6aA1 PRO 99 HD2 0.04 0.03 0.13 -0.04 3.68 3.84 1i6aA1 PRO 99 HD3 0.02 0.44 0.11 -0.04 3.65 4.17 1i6aA1 THR 100 H 0.08 0.06 -0.27 -0.55 8.28 7.61 1i6aA1 THR 100 HA 0.24 0.14 0.59 -0.75 4.39 4.59 1i6aA1 THR 100 HB 0.09 0.08 0.18 -0.04 4.32 4.62 1i6aA1 THR 100 HG23 0.05 -0.03 -0.05 -0.04 1.22 1.15 1i6aA1 VAL 101 H 0.11 0.28 -0.39 -0.55 8.24 7.68 1i6aA1 VAL 101 HA 0.24 0.25 0.89 -0.75 4.13 4.75 1i6aA1 VAL 101 HB 0.07 -0.03 0.11 -0.04 2.12 2.24 1i6aA1 VAL 101 HG13 0.13 0.01 -0.22 -0.04 0.97 0.85 1i6aA1 VAL 101 HG23 0.08 -0.02 -0.20 -0.04 0.95 0.78 1i6aA1 GLY 102 H 0.04 0.48 0.09 -0.55 8.43 8.49 1i6aA1 GLY 102 HA2 0.01 0.01 0.30 -0.51 4.01 3.82 1i6aA1 GLY 102 HA3 -0.03 0.09 0.26 -0.51 4.01 3.82 1i6aA1 PRO 103 HA -0.23 0.05 0.36 -0.51 4.44 4.12 1i6aA1 PRO 103 HB2 -1.51 0.07 -0.08 -0.04 2.28 0.72 1i6aA1 PRO 103 HB3 -0.41 0.02 0.05 -0.04 2.02 1.64 1i6aA1 PRO 103 HG2 -0.27 0.07 0.06 -0.04 2.03 1.85 1i6aA1 PRO 103 HG3 -0.18 -0.01 0.05 -0.04 2.03 1.85 1i6aA1 PRO 103 HD2 -0.23 0.15 -0.27 -0.04 3.68 3.29 1i6aA1 PRO 103 HD3 -0.10 0.00 0.08 -0.04 3.65 3.59 1i6aA1 TYR 104 H -0.26 0.21 -0.48 -0.55 8.29 7.21 1i6aA1 TYR 104 HA 0.05 0.22 0.71 -0.75 4.56 4.79 1i6aA1 TYR 104 HB2 0.10 -0.02 -0.18 -0.04 3.06 2.92 1i6aA1 TYR 104 HB3 0.09 0.26 -0.23 -0.04 2.98 3.06 1i6aA1 TYR 104 HD2 0.05 0.12 -0.26 -0.04 7.15 7.02 1i6aA1 TYR 104 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.75 1i6aA1 LEU 105 H 0.10 0.38 -0.02 -0.55 8.37 8.29 1i6aA1 LEU 105 HA 0.19 0.18 0.71 -0.75 4.35 4.68 1i6aA1 LEU 105 HB2 0.21 -0.02 -0.03 -0.04 1.64 1.76 1i6aA1 LEU 105 HB3 0.12 -0.02 -0.04 -0.04 1.64 1.66 1i6aA1 LEU 105 HG 0.10 -0.03 -0.29 -0.04 1.64 1.38 1i6aA1 LEU 105 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1i6aA1 LEU 105 HD23 0.27 -0.02 -0.13 -0.04 0.89 0.96 1i6aA1 LEU 106 H 0.01 0.49 0.04 -0.55 8.37 8.37 1i6aA1 LEU 106 HA -0.01 -0.05 0.32 -0.75 4.35 3.85 1i6aA1 LEU 106 HB2 -0.05 0.13 0.06 -0.04 1.64 1.73 1i6aA1 LEU 106 HB3 -0.05 -0.05 -0.04 -0.04 1.64 1.46 1i6aA1 LEU 106 HG -0.01 0.13 0.11 -0.04 1.64 1.82 1i6aA1 LEU 106 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.69 1i6aA1 LEU 106 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.75 1i6aA1 PRO 107 HA -0.11 0.00 0.39 -0.51 4.44 4.22 1i6aA1 PRO 107 HB2 -0.30 0.06 -0.06 -0.04 2.28 1.94 1i6aA1 PRO 107 HB3 -0.13 -0.03 0.07 -0.04 2.02 1.90 1i6aA1 PRO 107 HG2 -0.19 0.18 -0.20 -0.04 2.03 1.79 1i6aA1 PRO 107 HG3 -0.09 0.11 0.01 -0.04 2.03 2.03 1i6aA1 PRO 107 HD2 -0.04 -0.02 -0.39 -0.04 3.68 3.18 1i6aA1 PRO 107 HD3 -0.08 0.09 0.01 -0.04 3.65 3.63 1i6aA1 HIS 108 H -0.06 0.39 -0.53 -0.55 8.41 7.66 1i6aA1 HIS 108 HA -0.06 0.12 0.66 -0.75 4.63 4.59 1i6aA1 HIS 108 HB2 -0.14 0.13 0.08 -0.04 3.26 3.29 1i6aA1 HIS 108 HB3 -0.18 -0.03 0.03 -0.04 3.20 2.98 1i6aA1 HIS 108 HD2 -0.04 -0.01 0.01 -0.04 6.97 6.87 1i6aA1 HIS 108 HE1 0.03 0.07 0.04 -0.04 7.75 7.84 1i6aA1 ILE 109 H -0.00 0.31 -0.02 -0.55 8.25 7.99 1i6aA1 ILE 109 HA -0.01 0.26 1.13 -0.75 4.18 4.81 1i6aA1 ILE 109 HB 0.01 -0.05 -0.03 -0.04 1.89 1.78 1i6aA1 ILE 109 HG12 0.02 0.18 -0.07 -0.04 1.49 1.58 1i6aA1 ILE 109 HG13 -0.01 -0.00 -0.12 -0.04 1.21 1.03 1i6aA1 ILE 109 HG23 0.01 0.02 -0.16 -0.04 0.93 0.75 1i6aA1 ILE 109 HD13 0.05 -0.03 -0.16 -0.04 0.88 0.70 1i6aA1 ILE 110 H -0.06 0.66 0.15 -0.55 8.25 8.45 1i6aA1 ILE 110 HA -0.19 0.01 0.39 -0.75 4.18 3.64 1i6aA1 ILE 110 HB -0.10 0.10 0.07 -0.04 1.89 1.92 1i6aA1 ILE 110 HG12 -0.07 0.10 0.09 -0.04 1.49 1.56 1i6aA1 ILE 110 HG13 -0.08 -0.03 -0.05 -0.04 1.21 1.00 1i6aA1 ILE 110 HG23 -0.28 -0.01 -0.15 -0.04 0.93 0.45 1i6aA1 ILE 110 HD13 -0.11 -0.01 -0.06 -0.04 0.88 0.65 1i6aA1 PRO 111 HA 0.05 0.04 0.39 -0.51 4.44 4.42 1i6aA1 PRO 111 HB2 -0.02 0.08 -0.03 -0.04 2.28 2.26 1i6aA1 PRO 111 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 1i6aA1 PRO 111 HG2 -0.03 0.14 0.04 -0.04 2.03 2.14 1i6aA1 PRO 111 HG3 0.00 -0.02 0.02 -0.04 2.03 1.99 1i6aA1 PRO 111 HD2 -0.06 0.22 -0.19 -0.04 3.68 3.61 1i6aA1 PRO 111 HD3 -0.07 0.05 0.06 -0.04 3.65 3.65 1i6aA1 MET 112 H -0.04 0.21 -0.48 -0.55 8.47 7.61 1i6aA1 MET 112 HA -0.04 0.04 0.43 -0.75 4.52 4.20 1i6aA1 MET 112 HB2 -0.03 0.04 0.08 -0.04 2.15 2.20 1i6aA1 MET 112 HB3 -0.03 0.13 0.11 -0.04 2.03 2.20 1i6aA1 MET 112 HG2 -0.06 -0.06 0.04 -0.04 2.63 2.51 1i6aA1 MET 112 HG3 -0.03 0.04 0.02 -0.04 2.56 2.55 1i6aA1 MET 112 HE3 0.02 0.00 -0.17 -0.04 2.10 1.91 1i6aA1 LEU 113 H -0.07 0.55 -0.12 -0.55 8.37 8.18 1i6aA1 LEU 113 HA -0.00 0.00 0.48 -0.75 4.35 4.08 1i6aA1 LEU 113 HB2 -0.10 0.08 0.12 -0.04 1.64 1.70 1i6aA1 LEU 113 HB3 0.12 -0.03 -0.02 -0.04 1.64 1.67 1i6aA1 LEU 113 HG 0.02 0.23 -0.01 -0.04 1.64 1.84 1i6aA1 LEU 113 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.75 1i6aA1 LEU 113 HD23 0.23 -0.01 -0.06 -0.04 0.89 1.00 1i6aA1 HIS 114 H -0.07 0.52 -0.15 -0.55 8.41 8.16 1i6aA1 HIS 114 HA 0.02 0.13 0.32 -0.75 4.63 4.35 1i6aA1 HIS 114 HB2 -0.02 0.10 0.12 -0.04 3.26 3.42 1i6aA1 HIS 114 HB3 -0.02 -0.04 -0.01 -0.04 3.20 3.09 1i6aA1 HIS 114 HD2 0.00 0.13 -0.03 -0.04 6.97 7.03 1i6aA1 HIS 114 HE1 -0.04 -0.06 -0.05 -0.04 7.75 7.55 1i6aA1 GLN 115 H 0.01 0.26 -0.45 -0.55 8.47 7.76 1i6aA1 GLN 115 HA -0.01 0.06 0.52 -0.75 4.36 4.17 1i6aA1 GLN 115 HB2 -0.05 0.10 0.13 -0.04 2.15 2.30 1i6aA1 GLN 115 HB3 -0.05 -0.06 -0.03 -0.04 2.02 1.84 1i6aA1 GLN 115 HG2 -0.01 -0.06 -0.01 -0.04 2.40 2.29 1i6aA1 GLN 115 HG3 0.01 0.16 0.02 -0.04 2.39 2.54 1i6aA1 GLN 115 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.85 1i6aA1 GLN 115 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1i6aA1 THR 116 H -0.19 0.46 -0.06 -0.55 8.28 7.94 1i6aA1 THR 116 HA -0.30 0.03 0.57 -0.75 4.39 3.94 1i6aA1 THR 116 HB -1.06 0.00 0.10 -0.04 4.32 3.32 1i6aA1 THR 116 HG23 -0.77 -0.04 0.02 -0.04 1.22 0.39 1i6aA1 PHE 117 H -0.12 0.62 -0.23 -0.55 8.34 8.07 1i6aA1 PHE 117 HA 0.02 0.11 0.83 -0.75 4.62 4.83 1i6aA1 PHE 117 HB2 0.03 0.05 0.18 -0.04 3.15 3.37 1i6aA1 PHE 117 HB3 0.02 0.03 0.12 -0.04 3.06 3.19 1i6aA1 PHE 117 HD2 0.01 0.03 -0.01 -0.04 7.28 7.26 1i6aA1 PHE 117 HE2 0.01 -0.04 -0.06 -0.04 7.38 7.26 1i6aA1 PHE 117 HZ 0.02 0.04 -0.12 -0.04 7.32 7.22 1i6aA1 PRO 118 HA 0.06 0.21 0.48 -0.51 4.44 4.67 1i6aA1 PRO 118 HB2 0.03 -0.07 -0.00 -0.04 2.28 2.20 1i6aA1 PRO 118 HB3 0.01 -0.02 0.11 -0.04 2.02 2.09 1i6aA1 PRO 118 HG2 0.01 -0.05 0.03 -0.04 2.03 1.98 1i6aA1 PRO 118 HG3 0.00 0.20 0.04 -0.04 2.03 2.22 1i6aA1 PRO 118 HD2 0.06 -0.00 0.07 -0.04 3.68 3.77 1i6aA1 PRO 118 HD3 0.00 0.26 -0.55 -0.04 3.65 3.32 1i6aA1 LYS 119 H 0.10 0.10 -0.32 -0.55 8.42 7.74 1i6aA1 LYS 119 HA 0.04 0.15 0.76 -0.75 4.32 4.51 1i6aA1 LYS 119 HB2 0.06 0.08 0.01 -0.04 1.87 1.98 1i6aA1 LYS 119 HB3 0.03 -0.09 0.14 -0.04 1.79 1.84 1i6aA1 LYS 119 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 1i6aA1 LYS 119 HG3 0.03 -0.05 -0.22 -0.04 1.46 1.19 1i6aA1 LYS 119 HD2 0.04 0.02 -0.04 -0.04 1.69 1.67 1i6aA1 LYS 119 HD3 0.03 0.00 -0.03 -0.04 1.68 1.64 1i6aA1 LYS 119 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1i6aA1 LYS 119 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1i6aA1 LEU 120 H 0.12 0.44 -0.23 -0.55 8.37 8.16 1i6aA1 LEU 120 HA 0.05 0.12 0.49 -0.75 4.35 4.25 1i6aA1 LEU 120 HB2 0.08 0.05 -0.02 -0.04 1.64 1.71 1i6aA1 LEU 120 HB3 0.15 0.09 0.04 -0.04 1.64 1.88 1i6aA1 LEU 120 HG 0.03 -0.06 -0.34 -0.04 1.64 1.23 1i6aA1 LEU 120 HD13 -0.04 0.03 -0.29 -0.04 0.93 0.59 1i6aA1 LEU 120 HD23 -0.08 -0.03 -0.12 -0.04 0.89 0.61 1i6aA1 GLU 121 H 0.05 0.64 0.00 -0.55 8.60 8.74 1i6aA1 GLU 121 HA 0.01 0.16 0.83 -0.75 4.29 4.54 1i6aA1 GLU 121 HB2 0.04 0.04 -0.15 -0.04 2.09 1.98 1i6aA1 GLU 121 HB3 0.10 -0.09 -0.09 -0.04 1.99 1.87 1i6aA1 GLU 121 HG2 -0.16 0.01 -0.27 -0.04 2.34 1.89 1i6aA1 GLU 121 HG3 -0.06 0.04 -0.04 -0.04 2.34 2.23 1i6aA1 MET 122 H -0.03 0.20 0.05 -0.55 8.47 8.15 1i6aA1 MET 122 HA -0.01 0.26 0.98 -0.75 4.52 5.00 1i6aA1 MET 122 HB2 -0.06 -0.04 -0.00 -0.04 2.15 2.01 1i6aA1 MET 122 HB3 -0.02 -0.01 -0.05 -0.04 2.03 1.91 1i6aA1 MET 122 HG2 0.02 0.03 -0.30 -0.04 2.63 2.33 1i6aA1 MET 122 HG3 0.03 0.08 -0.15 -0.04 2.56 2.48 1i6aA1 MET 122 HE3 0.02 -0.01 -0.13 -0.04 2.10 1.94 1i6aA1 TYR 123 H 0.02 0.71 0.43 -0.55 8.29 8.90 1i6aA1 TYR 123 HA -0.13 0.12 0.87 -0.75 4.56 4.67 1i6aA1 TYR 123 HB2 -0.66 -0.01 0.18 -0.04 3.06 2.53 1i6aA1 TYR 123 HB3 -0.17 0.00 0.01 -0.04 2.98 2.78 1i6aA1 TYR 123 HD2 -0.18 0.01 -0.08 -0.04 7.15 6.87 1i6aA1 TYR 123 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 1i6aA1 LEU 124 H -0.10 0.18 0.14 -0.55 8.37 8.04 1i6aA1 LEU 124 HA 0.05 0.29 1.01 -0.75 4.35 4.95 1i6aA1 LEU 124 HB2 -0.07 -0.01 0.07 -0.04 1.64 1.59 1i6aA1 LEU 124 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 1i6aA1 LEU 124 HG -0.06 -0.06 -0.30 -0.04 1.64 1.18 1i6aA1 LEU 124 HD13 -0.06 0.00 -0.08 -0.04 0.93 0.76 1i6aA1 LEU 124 HD23 -0.00 0.03 -0.16 -0.04 0.89 0.72 1i6aA1 HIS 125 H 0.17 0.68 0.43 -0.55 8.41 9.14 1i6aA1 HIS 125 HA 0.03 0.16 0.93 -0.75 4.63 4.99 1i6aA1 HIS 125 HB2 0.02 -0.05 0.00 -0.04 3.26 3.20 1i6aA1 HIS 125 HB3 0.02 -0.02 -0.05 -0.04 3.20 3.10 1i6aA1 HIS 125 HD2 0.11 0.18 -0.20 -0.04 6.97 7.01 1i6aA1 HIS 125 HE1 0.14 0.01 -0.08 -0.04 7.75 7.78 1i6aA1 GLU 126 H 0.06 0.25 0.18 -0.55 8.60 8.54 1i6aA1 GLU 126 HA 0.03 0.39 1.14 -0.75 4.29 5.09 1i6aA1 GLU 126 HB2 0.01 -0.00 0.11 -0.04 2.09 2.16 1i6aA1 GLU 126 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.89 1i6aA1 GLU 126 HG2 0.00 0.08 -0.08 -0.04 2.34 2.29 1i6aA1 GLU 126 HG3 -0.00 -0.04 -0.36 -0.04 2.34 1.90 1i6aA1 ALA 127 H 0.00 0.51 0.28 -0.55 8.40 8.65 1i6aA1 ALA 127 HA -0.01 0.10 0.51 -0.75 4.34 4.18 1i6aA1 ALA 127 HB3 -0.04 0.03 -0.09 -0.04 1.41 1.27 1i6aA1 GLN 128 H -0.07 0.17 0.16 -0.55 8.47 8.18 1i6aA1 GLN 128 HA 0.01 0.09 0.52 -0.75 4.36 4.22 1i6aA1 GLN 128 HB2 -0.11 -0.01 0.13 -0.04 2.15 2.12 1i6aA1 GLN 128 HB3 0.14 -0.06 0.10 -0.04 2.02 2.16 1i6aA1 GLN 128 HG2 0.06 0.02 0.06 -0.04 2.40 2.50 1i6aA1 GLN 128 HG3 0.03 0.05 0.10 -0.04 2.39 2.53 1i6aA1 GLN 128 HE21 0.10 0.06 0.03 -0.04 6.97 7.12 1i6aA1 GLN 128 HE22 0.07 0.04 0.05 -0.04 7.69 7.81 1i6aA1 THR 129 H 0.04 0.13 0.18 -0.55 8.28 8.09 1i6aA1 THR 129 HA -0.02 0.12 0.30 -0.75 4.39 4.04 1i6aA1 THR 129 HB 0.08 -0.03 0.13 -0.04 4.32 4.46 1i6aA1 THR 129 HG23 0.01 0.03 -0.11 -0.04 1.22 1.10 1i6aA1 HIS 130 H 0.27 0.08 -0.16 -0.55 8.41 8.05 1i6aA1 HIS 130 HA -0.00 0.11 0.37 -0.75 4.63 4.35 1i6aA1 HIS 130 HB2 0.00 0.09 0.01 -0.04 3.26 3.33 1i6aA1 HIS 130 HB3 0.00 0.01 0.07 -0.04 3.20 3.24 1i6aA1 HIS 130 HD2 0.00 0.07 -0.11 -0.04 6.97 6.88 1i6aA1 HIS 130 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 1i6aA1 GLN 131 H -0.74 0.10 -0.20 -0.55 8.47 7.08 1i6aA1 GLN 131 HA -0.17 0.10 0.43 -0.75 4.36 3.97 1i6aA1 GLN 131 HB2 -0.24 0.04 0.05 -0.04 2.15 1.95 1i6aA1 GLN 131 HB3 -0.15 0.06 0.01 -0.04 2.02 1.90 1i6aA1 GLN 131 HG2 -0.25 0.07 0.01 -0.04 2.40 2.18 1i6aA1 GLN 131 HG3 -1.18 -0.12 0.04 -0.04 2.39 1.09 1i6aA1 GLN 131 HE21 -0.01 0.08 0.06 -0.04 6.97 7.06 1i6aA1 GLN 131 HE22 -0.15 -0.06 0.05 -0.04 7.69 7.49 1i6aA1 LEU 132 H -0.13 0.45 -0.31 -0.55 8.37 7.84 1i6aA1 LEU 132 HA -0.09 0.07 0.29 -0.75 4.35 3.87 1i6aA1 LEU 132 HB2 -0.08 0.06 -0.08 -0.04 1.64 1.50 1i6aA1 LEU 132 HB3 -0.09 0.00 -0.18 -0.04 1.64 1.32 1i6aA1 LEU 132 HG -0.06 0.05 -0.38 -0.04 1.64 1.21 1i6aA1 LEU 132 HD13 -0.03 0.00 -0.41 -0.04 0.93 0.45 1i6aA1 LEU 132 HD23 -0.03 -0.01 -0.19 -0.04 0.89 0.62 1i6aA1 LEU 133 H -0.08 0.49 -0.16 -0.55 8.37 8.07 1i6aA1 LEU 133 HA -0.28 0.08 0.41 -0.75 4.35 3.81 1i6aA1 LEU 133 HB2 -0.01 0.04 0.06 -0.04 1.64 1.68 1i6aA1 LEU 133 HB3 -0.04 0.04 -0.03 -0.04 1.64 1.57 1i6aA1 LEU 133 HG -0.12 0.04 -0.06 -0.04 1.64 1.45 1i6aA1 LEU 133 HD13 0.01 0.01 -0.22 -0.04 0.93 0.68 1i6aA1 LEU 133 HD23 -0.59 0.01 -0.14 -0.04 0.89 0.13 1i6aA1 ALA 134 H -0.03 0.36 -0.33 -0.55 8.40 7.86 1i6aA1 ALA 134 HA 0.05 0.09 0.49 -0.75 4.34 4.21 1i6aA1 ALA 134 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1i6aA1 GLN 135 H -0.06 0.50 -0.13 -0.55 8.47 8.24 1i6aA1 GLN 135 HA -0.04 0.04 0.43 -0.75 4.36 4.04 1i6aA1 GLN 135 HB2 -0.09 0.09 0.02 -0.04 2.15 2.12 1i6aA1 GLN 135 HB3 -0.10 -0.04 -0.07 -0.04 2.02 1.76 1i6aA1 GLN 135 HG2 -0.06 -0.03 -0.01 -0.04 2.40 2.26 1i6aA1 GLN 135 HG3 -0.06 0.19 0.07 -0.04 2.39 2.54 1i6aA1 GLN 135 HE21 -0.06 0.00 -0.08 -0.04 6.97 6.79 1i6aA1 GLN 135 HE22 -0.07 0.00 -0.05 -0.04 7.69 7.53 1i6aA1 LEU 136 H -0.08 0.28 -0.52 -0.55 8.37 7.50 1i6aA1 LEU 136 HA -0.07 0.08 0.45 -0.75 4.35 4.06 1i6aA1 LEU 136 HB2 -0.18 0.01 -0.07 -0.04 1.64 1.37 1i6aA1 LEU 136 HB3 -0.23 0.07 0.05 -0.04 1.64 1.49 1i6aA1 LEU 136 HG -0.04 0.02 -0.34 -0.04 1.64 1.25 1i6aA1 LEU 136 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.63 1i6aA1 LEU 136 HD23 -0.59 -0.04 -0.27 -0.04 0.89 -0.04 1i6aA1 ASP 137 H 0.05 0.33 -0.26 -0.55 8.40 7.98 1i6aA1 ASP 137 HA 0.19 0.07 0.45 -0.75 4.63 4.58 1i6aA1 ASP 137 HB2 0.30 0.07 0.14 -0.04 2.71 3.18 1i6aA1 ASP 137 HB3 0.10 0.06 0.12 -0.04 2.70 2.94 1i6aA1 SER 138 H 0.02 0.30 -0.24 -0.55 8.46 7.99 1i6aA1 SER 138 HA 0.01 0.06 0.46 -0.75 4.49 4.27 1i6aA1 SER 138 HB2 -0.02 -0.08 0.12 -0.04 3.95 3.93 1i6aA1 SER 138 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.88 1i6aA1 GLY 139 H 0.00 0.20 -0.52 -0.55 8.43 7.57 1i6aA1 GLY 139 HA2 0.01 0.12 0.28 -0.51 4.01 3.91 1i6aA1 GLY 139 HA3 0.00 0.13 0.75 -0.51 4.01 4.39 1i6aA1 LYS 140 H -0.05 0.14 -0.02 -0.55 8.42 7.94 1i6aA1 LYS 140 HA -0.12 0.08 0.43 -0.75 4.32 3.96 1i6aA1 LYS 140 HB2 -0.10 0.00 0.08 -0.04 1.87 1.81 1i6aA1 LYS 140 HB3 -0.14 -0.05 0.03 -0.04 1.79 1.58 1i6aA1 LYS 140 HG2 -0.07 0.03 -0.05 -0.04 1.46 1.33 1i6aA1 LYS 140 HG3 -0.05 -0.02 -0.05 -0.04 1.46 1.30 1i6aA1 LYS 140 HD2 -0.06 -0.06 -0.01 -0.04 1.69 1.53 1i6aA1 LYS 140 HD3 -0.08 -0.01 -0.02 -0.04 1.68 1.53 1i6aA1 LYS 140 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 1i6aA1 LYS 140 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1i6aA1 LEU 141 H -0.07 0.28 -0.13 -0.55 8.37 7.91 1i6aA1 LEU 141 HA -0.08 0.15 0.84 -0.75 4.35 4.52 1i6aA1 LEU 141 HB2 -0.10 -0.05 -0.23 -0.04 1.64 1.22 1i6aA1 LEU 141 HB3 -0.08 0.06 -0.05 -0.04 1.64 1.52 1i6aA1 LEU 141 HG -0.17 -0.07 -0.43 -0.04 1.64 0.92 1i6aA1 LEU 141 HD13 -0.11 0.00 -0.16 -0.04 0.93 0.62 1i6aA1 LEU 141 HD23 -0.37 0.05 -0.22 -0.04 0.89 0.31 1i6aA1 ASP 142 H -0.00 0.49 0.32 -0.55 8.40 8.67 1i6aA1 ASP 142 HA -0.05 0.12 0.71 -0.75 4.63 4.65 1i6aA1 ASP 142 HB2 -0.02 0.12 0.22 -0.04 2.71 2.99 1i6aA1 ASP 142 HB3 -0.19 -0.02 0.00 -0.04 2.70 2.45 1i6aA1 ALA 143 H -0.12 0.37 0.33 -0.55 8.40 8.43 1i6aA1 ALA 143 HA -0.18 0.23 0.77 -0.75 4.34 4.40 1i6aA1 ALA 143 HB3 -0.27 0.00 -0.06 -0.04 1.41 1.05 1i6aA1 VAL 144 H -0.09 0.73 0.39 -0.55 8.24 8.72 1i6aA1 VAL 144 HA -0.05 0.20 1.08 -0.75 4.13 4.60 1i6aA1 VAL 144 HB -0.15 -0.02 -0.03 -0.04 2.12 1.88 1i6aA1 VAL 144 HG13 -0.08 -0.03 -0.33 -0.04 0.97 0.49 1i6aA1 VAL 144 HG23 -0.13 -0.00 -0.32 -0.04 0.95 0.46 1i6aA1 ILE 145 H -0.02 0.76 0.40 -0.55 8.25 8.84 1i6aA1 ILE 145 HA -0.02 0.36 1.10 -0.75 4.18 4.86 1i6aA1 ILE 145 HB 0.02 -0.04 0.21 -0.04 1.89 2.04 1i6aA1 ILE 145 HG12 0.02 0.04 -0.10 -0.04 1.49 1.41 1i6aA1 ILE 145 HG13 0.01 -0.05 -0.23 -0.04 1.21 0.90 1i6aA1 ILE 145 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 1i6aA1 ILE 145 HD13 0.05 0.01 -0.12 -0.04 0.88 0.78 1i6aA1 LEU 146 H -0.04 0.68 0.34 -0.55 8.37 8.79 1i6aA1 LEU 146 HA -0.01 0.02 0.59 -0.75 4.35 4.20 1i6aA1 LEU 146 HB2 -0.02 -0.15 0.15 -0.04 1.64 1.59 1i6aA1 LEU 146 HB3 -0.03 0.06 -0.33 -0.04 1.64 1.30 1i6aA1 LEU 146 HG -0.03 0.13 -0.37 -0.04 1.64 1.33 1i6aA1 LEU 146 HD13 -0.07 -0.02 -0.19 -0.04 0.93 0.60 1i6aA1 LEU 146 HD23 -0.06 0.01 -0.26 -0.04 0.89 0.54 1i6aA1 ALA 147 H -0.01 0.06 0.13 -0.55 8.40 8.04 1i6aA1 ALA 147 HA -0.05 0.28 0.70 -0.75 4.34 4.52 1i6aA1 ALA 147 HB3 0.01 0.00 0.05 -0.04 1.41 1.42 1i6aA1 LEU 148 H -0.05 0.51 0.28 -0.55 8.37 8.57 1i6aA1 LEU 148 HA -0.02 -0.06 0.31 -0.75 4.35 3.82 1i6aA1 LEU 148 HB2 -0.03 0.00 0.11 -0.04 1.64 1.69 1i6aA1 LEU 148 HB3 -0.02 0.03 -0.05 -0.04 1.64 1.57 1i6aA1 LEU 148 HG -0.05 0.05 -0.05 -0.04 1.64 1.55 1i6aA1 LEU 148 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 1i6aA1 LEU 148 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.63 1i6aA1 VAL 149 H -0.01 0.07 0.20 -0.55 8.24 7.96 1i6aA1 VAL 149 HA -0.01 0.27 0.74 -0.75 4.13 4.38 1i6aA1 VAL 149 HB -0.01 -0.18 0.18 -0.04 2.12 2.07 1i6aA1 VAL 149 HG13 -0.01 0.09 -0.15 -0.04 0.97 0.86 1i6aA1 VAL 149 HG23 0.01 -0.02 -0.03 -0.04 0.95 0.86 1i6aA1 LYS 150 H -0.01 0.17 0.15 -0.55 8.42 8.18 1i6aA1 LYS 150 HA 0.00 0.16 0.39 -0.75 4.32 4.12 1i6aA1 LYS 150 HB2 -0.02 -0.00 0.17 -0.04 1.87 1.98 1i6aA1 LYS 150 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.79 1i6aA1 LYS 150 HG2 -0.01 0.02 0.00 -0.04 1.46 1.44 1i6aA1 LYS 150 HG3 -0.01 0.05 0.07 -0.04 1.46 1.53 1i6aA1 LYS 150 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 1i6aA1 LYS 150 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 1i6aA1 LYS 150 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1i6aA1 LYS 150 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 1i6aA1 GLU 151 H 0.02 0.04 -0.21 -0.55 8.60 7.90 1i6aA1 GLU 151 HA 0.05 0.16 0.43 -0.75 4.29 4.18 1i6aA1 GLU 151 HB2 0.05 -0.01 -0.07 -0.04 2.09 2.01 1i6aA1 GLU 151 HB3 0.07 0.07 0.07 -0.04 1.99 2.16 1i6aA1 GLU 151 HG2 0.03 0.03 -0.00 -0.04 2.34 2.36 1i6aA1 GLU 151 HG3 0.02 0.05 -0.02 -0.04 2.34 2.34 1i6aA1 SER 152 H 0.04 0.37 -0.47 -0.55 8.46 7.86 1i6aA1 SER 152 HA 0.24 0.22 0.77 -0.75 4.49 4.96 1i6aA1 SER 152 HB2 -0.00 0.05 0.01 -0.04 3.95 3.97 1i6aA1 SER 152 HB3 -0.01 -0.08 -0.09 -0.04 3.93 3.71 1i6aA1 GLU 153 H 0.06 0.31 -0.28 -0.55 8.60 8.14 1i6aA1 GLU 153 HA 0.03 0.15 0.55 -0.75 4.29 4.26 1i6aA1 GLU 153 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 1i6aA1 GLU 153 HB3 -0.00 0.01 0.10 -0.04 1.99 2.05 1i6aA1 GLU 153 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 1i6aA1 GLU 153 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1i6aA1 ALA 154 H 0.04 0.09 -0.33 -0.55 8.40 7.66 1i6aA1 ALA 154 HA -0.14 0.11 0.52 -0.75 4.34 4.08 1i6aA1 ALA 154 HB3 -0.28 -0.00 0.06 -0.04 1.41 1.15 1i6aA1 PHE 155 H 0.13 0.22 -0.75 -0.55 8.34 7.38 1i6aA1 PHE 155 HA -0.07 0.20 0.87 -0.75 4.62 4.87 1i6aA1 PHE 155 HB2 -0.08 0.03 -0.12 -0.04 3.15 2.93 1i6aA1 PHE 155 HB3 -0.11 0.12 0.07 -0.04 3.06 3.10 1i6aA1 PHE 155 HD2 -0.03 -0.04 -0.20 -0.04 7.28 6.97 1i6aA1 PHE 155 HE2 -0.01 0.02 -0.09 -0.04 7.38 7.26 1i6aA1 PHE 155 HZ -0.01 0.03 -0.04 -0.04 7.32 7.26 1i6aA1 ILE 156 H -0.09 0.56 0.24 -0.55 8.25 8.41 1i6aA1 ILE 156 HA -0.12 0.11 0.72 -0.75 4.18 4.13 1i6aA1 ILE 156 HB -1.28 -0.04 0.11 -0.04 1.89 0.65 1i6aA1 ILE 156 HG12 -0.19 0.06 -0.06 -0.04 1.49 1.27 1i6aA1 ILE 156 HG13 -0.19 -0.04 -0.05 -0.04 1.21 0.89 1i6aA1 ILE 156 HG23 -0.19 0.01 -0.12 -0.04 0.93 0.58 1i6aA1 ILE 156 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.74 1i6aA1 GLU 157 H -0.06 0.20 0.19 -0.55 8.60 8.38 1i6aA1 GLU 157 HA -0.06 0.21 0.91 -0.75 4.29 4.60 1i6aA1 GLU 157 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 1i6aA1 GLU 157 HB3 -0.02 -0.07 -0.11 -0.04 1.99 1.75 1i6aA1 GLU 157 HG2 -0.01 -0.07 -0.19 -0.04 2.34 2.03 1i6aA1 GLU 157 HG3 0.00 0.15 -0.21 -0.04 2.34 2.25 1i6aA1 VAL 158 H -0.00 0.61 0.20 -0.55 8.24 8.51 1i6aA1 VAL 158 HA 0.03 0.21 0.94 -0.75 4.13 4.57 1i6aA1 VAL 158 HB 0.09 -0.07 0.23 -0.04 2.12 2.33 1i6aA1 VAL 158 HG13 0.08 0.03 -0.08 -0.04 0.97 0.96 1i6aA1 VAL 158 HG23 0.14 0.01 -0.19 -0.04 0.95 0.87 1i6aA1 PRO 159 HA -0.03 -0.02 0.44 -0.51 4.44 4.32 1i6aA1 PRO 159 HB2 0.02 0.05 0.02 -0.04 2.28 2.32 1i6aA1 PRO 159 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.93 1i6aA1 PRO 159 HG2 0.01 0.04 0.01 -0.04 2.03 2.05 1i6aA1 PRO 159 HG3 -0.01 -0.01 -0.05 -0.04 2.03 1.91 1i6aA1 PRO 159 HD2 0.02 0.12 0.17 -0.04 3.68 3.95 1i6aA1 PRO 159 HD3 0.01 0.27 -0.15 -0.04 3.65 3.74 1i6aA1 LEU 160 H -0.09 0.63 0.52 -0.55 8.37 8.88 1i6aA1 LEU 160 HA 0.10 0.18 0.90 -0.75 4.35 4.78 1i6aA1 LEU 160 HB2 -0.17 0.02 0.09 -0.04 1.64 1.53 1i6aA1 LEU 160 HB3 0.28 -0.01 -0.07 -0.04 1.64 1.80 1i6aA1 LEU 160 HG 0.00 -0.07 0.04 -0.04 1.64 1.57 1i6aA1 LEU 160 HD13 0.06 -0.02 -0.19 -0.04 0.93 0.74 1i6aA1 LEU 160 HD23 0.09 0.01 -0.02 -0.04 0.89 0.93 1i6aA1 PHE 161 H -0.32 0.36 0.35 -0.55 8.34 8.17 1i6aA1 PHE 161 HA 0.07 0.09 0.44 -0.75 4.62 4.46 1i6aA1 PHE 161 HB2 0.19 0.02 0.07 -0.04 3.15 3.38 1i6aA1 PHE 161 HB3 0.09 0.24 -0.09 -0.04 3.06 3.26 1i6aA1 PHE 161 HD2 0.15 0.07 -0.45 -0.04 7.28 7.02 1i6aA1 PHE 161 HE2 0.11 -0.01 -0.12 -0.04 7.38 7.31 1i6aA1 PHE 161 HZ 0.08 -0.03 -0.09 -0.04 7.32 7.24 1i6aA1 ASP 162 H 0.24 0.20 0.17 -0.55 8.40 8.47 1i6aA1 ASP 162 HA -0.02 0.17 1.09 -0.75 4.63 5.11 1i6aA1 ASP 162 HB2 0.06 -0.01 0.14 -0.04 2.71 2.86 1i6aA1 ASP 162 HB3 -0.00 0.03 -0.05 -0.04 2.70 2.63 1i6aA1 GLU 163 H -0.05 0.74 0.39 -0.55 8.60 9.13 1i6aA1 GLU 163 HA -0.61 0.26 1.10 -0.75 4.29 4.29 1i6aA1 GLU 163 HB2 0.34 -0.01 -0.04 -0.04 2.09 2.34 1i6aA1 GLU 163 HB3 0.02 -0.05 0.16 -0.04 1.99 2.08 1i6aA1 GLU 163 HG2 -0.09 0.23 -0.13 -0.04 2.34 2.31 1i6aA1 GLU 163 HG3 -0.20 0.02 0.08 -0.04 2.34 2.20 1i6aA1 PRO 164 HA -0.09 0.21 0.73 -0.51 4.44 4.78 1i6aA1 PRO 164 HB2 -0.08 0.09 0.08 -0.04 2.28 2.32 1i6aA1 PRO 164 HB3 -0.10 -0.00 0.11 -0.04 2.02 1.98 1i6aA1 PRO 164 HG2 -0.23 -0.02 0.05 -0.04 2.03 1.79 1i6aA1 PRO 164 HG3 -0.17 0.09 0.09 -0.04 2.03 2.00 1i6aA1 PRO 164 HD2 -1.42 0.06 0.30 -0.04 3.68 2.58 1i6aA1 PRO 164 HD3 -0.46 0.17 0.15 -0.04 3.65 3.48 1i6aA1 MET 165 H -0.04 0.60 0.30 -0.55 8.47 8.79 1i6aA1 MET 165 HA -0.01 0.16 0.97 -0.75 4.52 4.88 1i6aA1 MET 165 HB2 -0.01 -0.05 -0.03 -0.04 2.15 2.02 1i6aA1 MET 165 HB3 -0.01 0.00 -0.16 -0.04 2.03 1.83 1i6aA1 MET 165 HG2 0.02 0.02 -0.31 -0.04 2.63 2.33 1i6aA1 MET 165 HG3 0.02 -0.03 -0.39 -0.04 2.56 2.12 1i6aA1 MET 165 HE3 0.10 -0.03 -0.15 -0.04 2.10 1.98 1i6aA1 LEU 166 H 0.01 0.60 0.22 -0.55 8.37 8.66 1i6aA1 LEU 166 HA -0.00 0.12 0.97 -0.75 4.35 4.68 1i6aA1 LEU 166 HB2 0.06 0.02 -0.06 -0.04 1.64 1.62 1i6aA1 LEU 166 HB3 0.08 0.11 -0.09 -0.04 1.64 1.70 1i6aA1 LEU 166 HG 0.02 -0.06 -0.13 -0.04 1.64 1.42 1i6aA1 LEU 166 HD13 0.01 -0.03 -0.33 -0.04 0.93 0.53 1i6aA1 LEU 166 HD23 0.04 0.02 -0.19 -0.04 0.89 0.72 1i6aA1 LEU 167 H 0.01 0.80 0.29 -0.55 8.37 8.93 1i6aA1 LEU 167 HA -0.04 0.12 0.85 -0.75 4.35 4.53 1i6aA1 LEU 167 HB2 -0.02 -0.01 0.00 -0.04 1.64 1.57 1i6aA1 LEU 167 HB3 0.00 -0.02 0.04 -0.04 1.64 1.62 1i6aA1 LEU 167 HG 0.00 0.02 -0.14 -0.04 1.64 1.48 1i6aA1 LEU 167 HD13 -0.02 0.00 -0.11 -0.04 0.93 0.76 1i6aA1 LEU 167 HD23 0.18 -0.01 -0.15 -0.04 0.89 0.87 1i6aA1 ALA 168 H -0.06 0.70 0.40 -0.55 8.40 8.89 1i6aA1 ALA 168 HA -0.30 0.36 1.03 -0.75 4.34 4.68 1i6aA1 ALA 168 HB3 -0.12 -0.03 -0.04 -0.04 1.41 1.18 1i6aA1 ILE 169 H -0.26 0.69 0.33 -0.55 8.25 8.45 1i6aA1 ILE 169 HA -0.25 0.12 0.95 -0.75 4.18 4.24 1i6aA1 ILE 169 HB -0.75 -0.05 0.06 -0.04 1.89 1.12 1i6aA1 ILE 169 HG12 -0.16 0.13 -0.05 -0.04 1.49 1.37 1i6aA1 ILE 169 HG13 -0.21 0.14 -0.33 -0.04 1.21 0.77 1i6aA1 ILE 169 HG23 -0.22 -0.01 -0.31 -0.04 0.93 0.35 1i6aA1 ILE 169 HD13 -0.03 -0.03 -0.30 -0.04 0.88 0.48 1i6aA1 TYR 170 H -0.41 0.12 0.18 -0.55 8.29 7.63 1i6aA1 TYR 170 HA -0.08 0.29 0.75 -0.75 4.56 4.76 1i6aA1 TYR 170 HB2 -0.03 -0.09 0.16 -0.04 3.06 3.05 1i6aA1 TYR 170 HB3 -0.06 0.39 0.26 -0.04 2.98 3.53 1i6aA1 TYR 170 HD2 -0.04 0.03 -0.01 -0.04 7.15 7.09 1i6aA1 TYR 170 HE2 -0.03 0.00 -0.12 -0.04 6.85 6.66 1i6aA1 GLU 171 H 0.08 0.47 0.18 -0.55 8.60 8.79 1i6aA1 GLU 171 HA 0.01 0.08 0.29 -0.75 4.29 3.91 1i6aA1 GLU 171 HB2 0.06 -0.03 0.15 -0.04 2.09 2.23 1i6aA1 GLU 171 HB3 0.04 0.02 -0.11 -0.04 1.99 1.90 1i6aA1 GLU 171 HG2 0.02 0.04 -0.10 -0.04 2.34 2.26 1i6aA1 GLU 171 HG3 0.03 -0.06 -0.07 -0.04 2.34 2.20 1i6aA1 ASP 172 H 0.17 0.10 -0.14 -0.55 8.40 7.98 1i6aA1 ASP 172 HA 0.05 0.14 0.49 -0.75 4.63 4.55 1i6aA1 ASP 172 HB2 0.16 0.02 0.03 -0.04 2.71 2.89 1i6aA1 ASP 172 HB3 0.06 -0.00 0.15 -0.04 2.70 2.87 1i6aA1 HIS 173 H -0.03 0.44 -0.72 -0.55 8.41 7.55 1i6aA1 HIS 173 HA -0.24 0.13 0.60 -0.75 4.63 4.36 1i6aA1 HIS 173 HB2 -1.38 -0.02 0.06 -0.04 3.26 1.87 1i6aA1 HIS 173 HB3 -0.45 0.07 0.02 -0.04 3.20 2.80 1i6aA1 HIS 173 HD2 -0.73 0.02 0.02 -0.04 6.97 6.24 1i6aA1 HIS 173 HE1 -2.90 0.04 -0.04 -0.04 7.75 4.81 1i6aA1 PRO 174 HA -0.06 0.09 0.39 -0.51 4.44 4.35 1i6aA1 PRO 174 HB2 -0.33 0.01 0.04 -0.04 2.28 1.95 1i6aA1 PRO 174 HB3 -0.08 0.03 0.08 -0.04 2.02 2.01 1i6aA1 PRO 174 HG2 -0.43 0.04 0.09 -0.04 2.03 1.69 1i6aA1 PRO 174 HG3 -0.24 0.07 0.10 -0.04 2.03 1.92 1i6aA1 PRO 174 HD2 -2.10 0.07 0.20 -0.04 3.68 1.81 1i6aA1 PRO 174 HD3 -0.56 0.21 0.28 -0.04 3.65 3.54 1i6aA1 TRP 175 H 0.42 0.10 -0.31 -0.55 7.97 7.64 1i6aA1 TRP 175 HA 0.03 0.11 0.51 -0.75 4.62 4.53 1i6aA1 TRP 175 HB2 -0.00 0.03 -0.10 -0.04 3.23 3.12 1i6aA1 TRP 175 HB3 -0.01 0.02 0.02 -0.04 3.23 3.22 1i6aA1 TRP 175 HD1 0.03 0.01 -0.27 -0.04 7.22 6.96 1i6aA1 TRP 175 HE1 0.03 0.02 -0.06 -0.04 10.20 10.15 1i6aA1 TRP 175 HE3 -0.18 0.02 -0.14 -0.04 7.59 7.26 1i6aA1 TRP 175 HZ2 0.03 0.11 -0.08 -0.04 7.44 7.46 1i6aA1 TRP 175 HZ3 -0.10 -0.02 -0.17 -0.04 7.13 6.80 1i6aA1 TRP 175 HH2 -0.01 0.06 -0.38 -0.04 7.19 6.82 1i6aA1 ALA 176 H 0.14 0.53 -0.46 -0.55 8.40 8.06 1i6aA1 ALA 176 HA 0.06 0.01 0.22 -0.75 4.34 3.87 1i6aA1 ALA 176 HB3 0.03 -0.01 0.10 -0.04 1.41 1.50 1i6aA1 ASN 177 H 0.09 0.12 -0.47 -0.55 8.53 7.73 1i6aA1 ASN 177 HA 0.04 0.22 0.83 -0.75 4.76 5.09 1i6aA1 ASN 177 HB2 0.05 0.01 0.02 -0.04 2.88 2.91 1i6aA1 ASN 177 HB3 0.03 -0.05 0.12 -0.04 2.79 2.85 1i6aA1 ASN 177 HD21 0.03 -0.02 -0.06 -0.04 7.03 6.93 1i6aA1 ASN 177 HD22 0.04 0.03 -0.03 -0.04 7.74 7.74 1i6aA1 ARG 178 H 0.08 0.60 -0.15 -0.55 8.46 8.43 1i6aA1 ARG 178 HA -0.00 0.02 0.60 -0.75 4.34 4.20 1i6aA1 ARG 178 HB2 -0.01 0.12 0.01 -0.04 1.90 1.98 1i6aA1 ARG 178 HB3 -0.08 -0.01 0.15 -0.04 1.80 1.81 1i6aA1 ARG 178 HG2 0.02 -0.05 -0.04 -0.04 1.67 1.56 1i6aA1 ARG 178 HG3 0.09 -0.03 0.10 -0.04 1.67 1.79 1i6aA1 ARG 178 HD2 -0.17 0.07 0.10 -0.04 3.22 3.17 1i6aA1 ARG 178 HD3 -0.08 -0.04 0.02 -0.04 3.22 3.07 1i6aA1 GLU 179 H -0.03 0.05 0.20 -0.55 8.60 8.27 1i6aA1 GLU 179 HA -0.01 0.26 0.85 -0.75 4.29 4.64 1i6aA1 GLU 179 HB2 -0.02 -0.06 0.11 -0.04 2.09 2.08 1i6aA1 GLU 179 HB3 -0.02 -0.02 0.06 -0.04 1.99 1.97 1i6aA1 GLU 179 HG2 -0.00 0.06 0.02 -0.04 2.34 2.38 1i6aA1 GLU 179 HG3 -0.00 0.05 -0.09 -0.04 2.34 2.25 1i6aA1 ALA 180 H -0.07 0.20 0.15 -0.55 8.40 8.13 1i6aA1 ALA 180 HA -0.06 0.30 0.47 -0.75 4.34 4.30 1i6aA1 ALA 180 HB3 -0.06 -0.01 -0.14 -0.04 1.41 1.16 1i6aA1 VAL 181 H -0.12 0.46 0.12 -0.55 8.24 8.15 1i6aA1 VAL 181 HA -0.33 0.17 0.85 -0.75 4.13 4.08 1i6aA1 VAL 181 HB -0.23 0.03 0.04 -0.04 2.12 1.92 1i6aA1 VAL 181 HG13 -0.85 0.02 -0.19 -0.04 0.97 -0.10 1i6aA1 VAL 181 HG23 -0.34 -0.00 -0.27 -0.04 0.95 0.30 1i6aA1 PRO 182 HA -0.10 0.24 0.51 -0.51 4.44 4.58 1i6aA1 PRO 182 HB2 -0.09 -0.05 0.03 -0.04 2.28 2.13 1i6aA1 PRO 182 HB3 -0.09 0.03 0.03 -0.04 2.02 1.95 1i6aA1 PRO 182 HG2 -0.19 -0.05 0.09 -0.04 2.03 1.84 1i6aA1 PRO 182 HG3 -0.13 0.07 0.04 -0.04 2.03 1.97 1i6aA1 PRO 182 HD2 -0.31 0.15 0.21 -0.04 3.68 3.69 1i6aA1 PRO 182 HD3 -0.17 0.13 0.02 -0.04 3.65 3.59 1i6aA1 MET 183 H -0.06 0.69 0.22 -0.55 8.47 8.78 1i6aA1 MET 183 HA -0.05 0.05 0.35 -0.75 4.52 4.12 1i6aA1 MET 183 HB2 -0.02 0.13 0.11 -0.04 2.15 2.32 1i6aA1 MET 183 HB3 0.00 -0.07 -0.00 -0.04 2.03 1.91 1i6aA1 MET 183 HG2 -0.04 0.06 -0.06 -0.04 2.63 2.56 1i6aA1 MET 183 HG3 -0.01 0.14 -0.04 -0.04 2.56 2.61 1i6aA1 MET 183 HE3 -0.05 -0.01 -0.06 -0.04 2.10 1.93 1i6aA1 ALA 184 H -0.04 0.17 -0.18 -0.55 8.40 7.80 1i6aA1 ALA 184 HA -0.02 0.01 0.37 -0.75 4.34 3.95 1i6aA1 ALA 184 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 1i6aA1 ASP 185 H -0.09 0.47 -0.49 -0.55 8.40 7.74 1i6aA1 ASP 185 HA 0.02 0.06 0.42 -0.75 4.63 4.39 1i6aA1 ASP 185 HB2 -0.36 0.27 0.04 -0.04 2.71 2.62 1i6aA1 ASP 185 HB3 -0.33 -0.02 -0.03 -0.04 2.70 2.28 1i6aA1 LEU 186 H 0.05 0.48 -0.31 -0.55 8.37 8.04 1i6aA1 LEU 186 HA 0.33 0.04 0.21 -0.75 4.35 4.17 1i6aA1 LEU 186 HB2 0.07 0.00 -0.07 -0.04 1.64 1.60 1i6aA1 LEU 186 HB3 0.11 -0.11 0.00 -0.04 1.64 1.59 1i6aA1 LEU 186 HG 0.03 0.18 0.05 -0.04 1.64 1.86 1i6aA1 LEU 186 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.76 1i6aA1 LEU 186 HD23 0.19 -0.01 -0.16 -0.04 0.89 0.87 1i6aA1 ALA 187 H 0.08 0.26 -0.80 -0.55 8.40 7.40 1i6aA1 ALA 187 HA 0.04 -0.13 0.02 -0.75 4.34 3.52 1i6aA1 ALA 187 HB3 0.02 0.00 0.02 -0.04 1.41 1.42 1i6aA1 GLY 188 H 0.04 0.70 0.33 -0.55 8.43 8.95 1i6aA1 GLY 188 HA2 0.03 -0.02 0.39 -0.51 4.01 3.90 1i6aA1 GLY 188 HA3 0.04 0.03 0.42 -0.51 4.01 3.99 1i6aA1 GLU 189 H 0.06 0.24 -0.11 -0.55 8.60 8.25 1i6aA1 GLU 189 HA -0.00 0.14 0.80 -0.75 4.29 4.47 1i6aA1 GLU 189 HB2 0.11 0.17 -0.22 -0.04 2.09 2.10 1i6aA1 GLU 189 HB3 0.07 0.00 -0.06 -0.04 1.99 1.96 1i6aA1 GLU 189 HG2 -0.16 -0.02 -0.11 -0.04 2.34 2.01 1i6aA1 GLU 189 HG3 -0.09 -0.04 -0.04 -0.04 2.34 2.13 1i6aA1 LYS 190 H 0.01 0.17 0.14 -0.55 8.42 8.18 1i6aA1 LYS 190 HA 0.06 0.29 0.94 -0.75 4.32 4.86 1i6aA1 LYS 190 HB2 0.04 -0.01 0.14 -0.04 1.87 2.00 1i6aA1 LYS 190 HB3 0.05 -0.03 0.30 -0.04 1.79 2.06 1i6aA1 LYS 190 HG2 0.08 -0.05 -0.11 -0.04 1.46 1.33 1i6aA1 LYS 190 HG3 0.07 0.01 0.08 -0.04 1.46 1.58 1i6aA1 LYS 190 HD2 0.04 -0.06 0.06 -0.04 1.69 1.69 1i6aA1 LYS 190 HD3 0.04 0.16 0.14 -0.04 1.68 1.98 1i6aA1 LYS 190 HE2 0.09 -0.05 0.02 -0.04 2.99 3.01 1i6aA1 LYS 190 HE3 0.09 -0.14 0.02 -0.04 2.99 2.92 1i6aA1 LEU 191 H 0.09 0.50 0.20 -0.55 8.37 8.61 1i6aA1 LEU 191 HA 0.07 0.33 0.96 -0.75 4.35 4.95 1i6aA1 LEU 191 HB2 0.14 -0.04 -0.03 -0.04 1.64 1.67 1i6aA1 LEU 191 HB3 0.23 -0.03 -0.11 -0.04 1.64 1.69 1i6aA1 LEU 191 HG 0.02 0.06 -0.09 -0.04 1.64 1.59 1i6aA1 LEU 191 HD13 0.07 0.03 -0.30 -0.04 0.93 0.69 1i6aA1 LEU 191 HD23 0.22 -0.03 -0.07 -0.04 0.89 0.97 1i6aA1 LEU 192 H 0.10 0.71 0.36 -0.55 8.37 9.00 1i6aA1 LEU 192 HA 0.17 0.03 0.71 -0.75 4.35 4.50 1i6aA1 LEU 192 HB2 0.08 0.02 -0.04 -0.04 1.64 1.66 1i6aA1 LEU 192 HB3 0.08 -0.05 -0.05 -0.04 1.64 1.58 1i6aA1 LEU 192 HG 0.02 0.06 -0.17 -0.04 1.64 1.52 1i6aA1 LEU 192 HD13 -0.16 -0.00 -0.24 -0.04 0.93 0.48 1i6aA1 LEU 192 HD23 0.05 0.00 -0.19 -0.04 0.89 0.71 1i6aA1 MET 193 H 0.22 0.25 0.12 -0.55 8.47 8.51 1i6aA1 MET 193 HA 0.52 0.15 0.54 -0.75 4.52 4.97 1i6aA1 MET 193 HB2 0.05 -0.01 -0.01 -0.04 2.15 2.13 1i6aA1 MET 193 HB3 0.26 0.06 -0.09 -0.04 2.03 2.23 1i6aA1 MET 193 HG2 0.09 -0.08 -0.20 -0.04 2.63 2.39 1i6aA1 MET 193 HG3 0.16 0.07 -0.16 -0.04 2.56 2.59 1i6aA1 MET 193 HE3 -0.06 -0.02 -0.12 -0.04 2.10 1.86 1i6aA1 LEU 194 H 0.62 0.16 0.11 -0.55 8.37 8.71 1i6aA1 LEU 194 HA 0.14 0.28 1.01 -0.75 4.35 5.04 1i6aA1 LEU 194 HB2 0.18 -0.01 0.04 -0.04 1.64 1.81 1i6aA1 LEU 194 HB3 0.10 -0.03 0.07 -0.04 1.64 1.73 1i6aA1 LEU 194 HG -0.01 -0.00 -0.25 -0.04 1.64 1.34 1i6aA1 LEU 194 HD13 -0.05 -0.01 -0.18 -0.04 0.93 0.65 1i6aA1 LEU 194 HD23 0.09 0.08 -0.25 -0.04 0.89 0.76 1i6aA1 GLU 195 H 0.07 0.60 0.27 -0.55 8.60 8.99 1i6aA1 GLU 195 HA 0.02 0.09 0.45 -0.75 4.29 4.09 1i6aA1 GLU 195 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 1i6aA1 GLU 195 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 1i6aA1 GLU 195 HG2 0.05 0.20 0.15 -0.04 2.34 2.70 1i6aA1 GLU 195 HG3 0.04 -0.09 -0.12 -0.04 2.34 2.14 1i6aA1 ASP 196 H 0.08 0.18 -0.21 -0.55 8.40 7.89 1i6aA1 ASP 196 HA 0.05 0.20 0.89 -0.75 4.63 5.01 1i6aA1 ASP 196 HB2 0.08 0.09 -0.09 -0.04 2.71 2.74 1i6aA1 ASP 196 HB3 0.08 0.04 0.05 -0.04 2.70 2.83 1i6aA1 GLY 197 H 0.05 0.16 0.15 -0.55 8.43 8.24 1i6aA1 GLY 197 HA2 0.06 0.06 0.33 -0.51 4.01 3.95 1i6aA1 GLY 197 HA3 0.07 -0.05 0.38 -0.51 4.01 3.90 1i6aA1 HIS 198 H 0.14 -0.07 -0.48 -0.55 8.41 7.46 1i6aA1 HIS 198 HA 0.11 0.26 0.94 -0.75 4.63 5.20 1i6aA1 HIS 198 HB2 0.09 0.01 -0.11 -0.04 3.26 3.22 1i6aA1 HIS 198 HB3 0.05 0.01 0.10 -0.04 3.20 3.32 1i6aA1 HIS 198 HD2 0.21 0.04 0.06 -0.04 6.97 7.23 1i6aA1 HIS 198 HE1 0.22 0.10 0.02 -0.04 7.75 8.05 1i6aA1 CYS 199 H -0.05 0.02 0.03 -0.55 8.50 7.96 1i6aA1 CYS 199 HA -0.78 0.02 0.31 -0.75 4.58 3.37 1i6aA1 CYS 199 HB2 -0.15 -0.04 0.04 -0.04 2.97 2.78 1i6aA1 CYS 199 HB3 -0.30 0.10 0.14 -0.04 2.97 2.87 1i6aA1 LEU 200 H -0.20 0.32 0.26 -0.55 8.37 8.20 1i6aA1 LEU 200 HA 0.04 0.15 0.67 -0.75 4.35 4.46 1i6aA1 LEU 200 HB2 0.13 0.05 0.20 -0.04 1.64 1.99 1i6aA1 LEU 200 HB3 0.08 -0.02 0.07 -0.04 1.64 1.73 1i6aA1 LEU 200 HG 0.35 -0.01 -0.00 -0.04 1.64 1.94 1i6aA1 LEU 200 HD13 0.19 -0.00 0.05 -0.04 0.93 1.12 1i6aA1 LEU 200 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.90 1i6aA1 ARG 201 H -0.13 0.26 0.12 -0.55 8.46 8.16 1i6aA1 ARG 201 HA -0.07 0.18 0.92 -0.75 4.34 4.61 1i6aA1 ARG 201 HB2 -0.31 0.13 -0.06 -0.04 1.90 1.62 1i6aA1 ARG 201 HB3 -0.26 -0.04 0.07 -0.04 1.80 1.53 1i6aA1 ARG 201 HG2 0.02 0.07 -0.18 -0.04 1.67 1.55 1i6aA1 ARG 201 HG3 -0.13 -0.05 -0.19 -0.04 1.67 1.26 1i6aA1 ARG 201 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.10 1i6aA1 ARG 201 HD3 0.02 0.05 -0.39 -0.04 3.22 2.86 1i6aA1 ASP 202 H -0.10 0.13 0.18 -0.55 8.40 8.06 1i6aA1 ASP 202 HA -0.08 0.05 0.50 -0.75 4.63 4.35 1i6aA1 ASP 202 HB2 -0.06 -0.02 0.13 -0.04 2.71 2.72 1i6aA1 ASP 202 HB3 -0.06 0.07 0.17 -0.04 2.70 2.84 1i6aA1 GLN 203 H -0.09 0.13 0.14 -0.55 8.47 8.11 1i6aA1 GLN 203 HA -0.18 0.24 0.56 -0.75 4.36 4.23 1i6aA1 GLN 203 HB2 -0.08 -0.02 0.13 -0.04 2.15 2.15 1i6aA1 GLN 203 HB3 -0.09 0.02 0.12 -0.04 2.02 2.03 1i6aA1 GLN 203 HG2 -0.15 0.15 -0.11 -0.04 2.40 2.25 1i6aA1 GLN 203 HG3 -0.10 -0.02 0.07 -0.04 2.39 2.31 1i6aA1 GLN 203 HE21 -0.04 0.02 0.08 -0.04 6.97 6.99 1i6aA1 GLN 203 HE22 -0.06 -0.04 0.07 -0.04 7.69 7.63 1i6aA1 ALA 204 H -0.12 0.18 -0.65 -0.55 8.40 7.26 1i6aA1 ALA 204 HA -0.06 0.18 0.65 -0.75 4.34 4.35 1i6aA1 ALA 204 HB3 -0.06 0.01 0.02 -0.04 1.41 1.34 1i6aA1 MET 205 H -0.21 0.24 -0.05 -0.55 8.47 7.90 1i6aA1 MET 205 HA -0.12 0.16 0.57 -0.75 4.52 4.38 1i6aA1 MET 205 HB2 -0.63 0.10 0.06 -0.04 2.15 1.64 1i6aA1 MET 205 HB3 -0.57 -0.00 0.09 -0.04 2.03 1.51 1i6aA1 MET 205 HG2 -0.13 0.03 0.00 -0.04 2.63 2.49 1i6aA1 MET 205 HG3 -0.18 -0.06 0.03 -0.04 2.56 2.31 1i6aA1 MET 205 HE3 0.04 0.00 0.00 -0.04 2.10 2.10 1i6aA1 GLY 206 H -0.14 0.12 -0.53 -0.55 8.43 7.32 1i6aA1 GLY 206 HA2 -0.01 0.04 0.22 -0.51 4.01 3.75 1i6aA1 GLY 206 HA3 0.06 0.17 0.54 -0.51 4.01 4.28 1i6aA1 PHE 207 H -0.55 0.12 -0.39 -0.55 8.34 6.97 1i6aA1 PHE 207 HA -0.03 0.22 0.70 -0.75 4.62 4.75 1i6aA1 PHE 207 HB2 -0.01 -0.15 -0.15 -0.04 3.15 2.80 1i6aA1 PHE 207 HB3 -0.00 0.19 -0.17 -0.04 3.06 3.03 1i6aA1 PHE 207 HD2 -0.01 0.01 -0.47 -0.04 7.28 6.77 1i6aA1 PHE 207 HE2 0.00 0.09 -0.12 -0.04 7.38 7.30 1i6aA1 PHE 207 HZ 0.00 0.02 -0.06 -0.04 7.32 7.25 1i6aA1 CYS 208 H 0.11 0.11 0.05 -0.55 8.50 8.22 1i6aA1 CYS 208 HA -0.24 0.22 0.83 -0.75 4.58 4.63 1i6aA1 CYS 208 HB2 -0.20 0.06 -0.05 -0.04 2.97 2.74 1i6aA1 CYS 208 HB3 -0.26 -0.02 0.09 -0.04 2.97 2.74 1i6aA1 PHE 209 H 0.11 0.01 0.09 -0.55 8.34 7.99 1i6aA1 PHE 209 HA 0.07 0.20 1.00 -0.75 4.62 5.13 1i6aA1 PHE 209 HB2 0.03 -0.02 0.07 -0.04 3.15 3.19 1i6aA1 PHE 209 HB3 0.02 0.09 -0.04 -0.04 3.06 3.09 1i6aA1 PHE 209 HD2 -0.03 0.03 -0.03 -0.04 7.28 7.21 1i6aA1 PHE 209 HE2 -0.21 0.18 -0.06 -0.04 7.38 7.26 1i6aA1 PHE 209 HZ -1.53 0.04 -0.14 -0.04 7.32 5.64 1i6aA1 GLU 210 H 0.21 0.12 0.10 -0.55 8.60 8.48 1i6aA1 GLU 210 HA -0.04 0.18 0.73 -0.75 4.29 4.41 1i6aA1 GLU 210 HB2 0.07 0.16 -0.23 -0.04 2.09 2.05 1i6aA1 GLU 210 HB3 0.07 -0.00 -0.06 -0.04 1.99 1.95 1i6aA1 GLU 210 HG2 0.02 0.08 -0.29 -0.04 2.34 2.10 1i6aA1 GLU 210 HG3 -0.05 -0.28 -0.29 -0.04 2.34 1.68 1i6aA1 ALA 211 H -0.66 0.22 0.06 -0.55 8.40 7.46 1i6aA1 ALA 211 HA -0.68 0.07 0.36 -0.75 4.34 3.34 1i6aA1 ALA 211 HB3 -0.73 0.02 0.06 -0.04 1.41 0.72 1i6aA1 GLY 212 H -0.14 0.05 -0.19 -0.55 8.43 7.61 1i6aA1 GLY 212 HA2 -0.05 0.20 0.63 -0.51 4.01 4.29 1i6aA1 GLY 212 HA3 -0.04 -0.01 0.33 -0.51 4.01 3.78 1i6aA1 ALA 213 H -0.02 0.37 -0.44 -0.55 8.40 7.76 1i6aA1 ALA 213 HA 0.04 -0.02 0.91 -0.75 4.34 4.52 1i6aA1 ALA 213 HB3 0.08 0.02 0.01 -0.04 1.41 1.47 1i6aA1 ASP 214 H 0.05 0.59 0.26 -0.55 8.40 8.76 1i6aA1 ASP 214 HA 0.05 0.12 0.70 -0.75 4.63 4.74 1i6aA1 ASP 214 HB2 0.04 0.02 0.02 -0.04 2.71 2.74 1i6aA1 ASP 214 HB3 0.05 0.02 0.10 -0.04 2.70 2.82 1i6aA1 GLU 215 H 0.08 0.32 0.06 -0.55 8.60 8.52 1i6aA1 GLU 215 HA 0.12 0.22 0.81 -0.75 4.29 4.69 1i6aA1 GLU 215 HB2 0.08 0.01 0.18 -0.04 2.09 2.32 1i6aA1 GLU 215 HB3 0.10 0.01 -0.00 -0.04 1.99 2.05 1i6aA1 GLU 215 HG2 0.16 -0.00 -0.09 -0.04 2.34 2.37 1i6aA1 GLU 215 HG3 0.10 0.25 -0.09 -0.04 2.34 2.56 1i6aA1 ASP 216 H 0.14 0.57 0.31 -0.55 8.40 8.87 1i6aA1 ASP 216 HA 0.16 0.02 0.45 -0.75 4.63 4.50 1i6aA1 ASP 216 HB2 0.18 0.13 0.07 -0.04 2.71 3.05 1i6aA1 ASP 216 HB3 0.22 -0.00 0.10 -0.04 2.70 2.98 1i6aA1 THR 217 H 0.09 0.12 0.23 -0.55 8.28 8.17 1i6aA1 THR 217 HA 0.05 0.25 0.96 -0.75 4.39 4.89 1i6aA1 THR 217 HB -0.07 -0.02 0.13 -0.04 4.32 4.32 1i6aA1 THR 217 HG23 -0.01 0.05 -0.05 -0.04 1.22 1.17 1i6aA1 HIS 218 H 0.21 0.08 0.10 -0.55 8.41 8.25 1i6aA1 HIS 218 HA -0.12 0.14 0.48 -0.75 4.63 4.38 1i6aA1 HIS 218 HB2 -0.22 0.02 0.06 -0.04 3.26 3.08 1i6aA1 HIS 218 HB3 -0.44 0.06 0.07 -0.04 3.20 2.86 1i6aA1 HIS 218 HD2 -0.10 0.03 0.04 -0.04 6.97 6.90 1i6aA1 HIS 218 HE1 0.01 0.05 0.03 -0.04 7.75 7.80 1i6aA1 PHE 219 H 0.28 0.10 -0.36 -0.55 8.34 7.81 1i6aA1 PHE 219 HA 0.07 0.23 0.82 -0.75 4.62 4.99 1i6aA1 PHE 219 HB2 0.09 0.03 -0.05 -0.04 3.15 3.17 1i6aA1 PHE 219 HB3 0.06 -0.04 0.07 -0.04 3.06 3.11 1i6aA1 PHE 219 HD2 0.07 -0.05 -0.08 -0.04 7.28 7.18 1i6aA1 PHE 219 HE2 0.01 0.04 -0.06 -0.04 7.38 7.33 1i6aA1 PHE 219 HZ -0.00 0.05 -0.05 -0.04 7.32 7.27 1i6aA1 ARG 220 H 0.09 0.35 -0.38 -0.55 8.46 7.97 1i6aA1 ARG 220 HA 0.13 0.34 0.59 -0.75 4.34 4.65 1i6aA1 ARG 220 HB2 0.06 0.03 0.16 -0.04 1.90 2.11 1i6aA1 ARG 220 HB3 0.02 0.09 0.11 -0.04 1.80 1.98 1i6aA1 ARG 220 HG2 0.04 -0.12 -0.09 -0.04 1.67 1.46 1i6aA1 ARG 220 HG3 0.05 -0.04 -0.11 -0.04 1.67 1.54 1i6aA1 ARG 220 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1i6aA1 ARG 220 HD3 0.01 0.05 -0.02 -0.04 3.22 3.22 1i6aA1 ALA 221 H 0.05 0.19 -0.25 -0.55 8.40 7.84 1i6aA1 ALA 221 HA 0.05 0.13 0.85 -0.75 4.34 4.61 1i6aA1 ALA 221 HB3 0.02 0.01 0.11 -0.04 1.41 1.52 1i6aA1 THR 222 H 0.11 0.32 -0.59 -0.55 8.28 7.57 1i6aA1 THR 222 HA 0.08 0.25 0.98 -0.75 4.39 4.94 1i6aA1 THR 222 HB 0.12 -0.06 0.14 -0.04 4.32 4.48 1i6aA1 THR 222 HG23 0.15 -0.00 -0.09 -0.04 1.22 1.23 1i6aA1 SER 223 H 0.09 0.25 0.17 -0.55 8.46 8.42 1i6aA1 SER 223 HA 0.05 0.16 0.56 -0.75 4.49 4.51 1i6aA1 SER 223 HB2 0.06 -0.06 0.11 -0.04 3.95 4.01 1i6aA1 SER 223 HB3 0.05 0.22 -0.16 -0.04 3.93 4.00 1i6aA1 LEU 224 H 0.05 0.22 0.10 -0.55 8.37 8.19 1i6aA1 LEU 224 HA -0.05 0.11 0.37 -0.75 4.35 4.03 1i6aA1 LEU 224 HB2 0.06 -0.01 0.11 -0.04 1.64 1.75 1i6aA1 LEU 224 HB3 0.14 0.05 0.05 -0.04 1.64 1.83 1i6aA1 LEU 224 HG -0.05 0.03 -0.03 -0.04 1.64 1.55 1i6aA1 LEU 224 HD13 -0.20 0.01 0.04 -0.04 0.93 0.73 1i6aA1 LEU 224 HD23 -0.06 0.02 0.04 -0.04 0.89 0.85 1i6aA1 GLU 225 H 0.08 0.11 -0.08 -0.55 8.60 8.18 1i6aA1 GLU 225 HA 0.07 0.16 0.40 -0.75 4.29 4.17 1i6aA1 GLU 225 HB2 0.07 -0.05 0.02 -0.04 2.09 2.08 1i6aA1 GLU 225 HB3 0.06 0.07 -0.02 -0.04 1.99 2.06 1i6aA1 GLU 225 HG2 0.16 -0.06 0.02 -0.04 2.34 2.42 1i6aA1 GLU 225 HG3 0.09 0.06 -0.01 -0.04 2.34 2.44 1i6aA1 THR 226 H 0.05 0.03 -0.44 -0.55 8.28 7.37 1i6aA1 THR 226 HA 0.03 0.10 0.38 -0.75 4.39 4.15 1i6aA1 THR 226 HB 0.07 0.04 0.12 -0.04 4.32 4.51 1i6aA1 THR 226 HG23 0.11 0.01 -0.08 -0.04 1.22 1.22 1i6aA1 LEU 227 H 0.01 0.37 -0.18 -0.55 8.37 8.03 1i6aA1 LEU 227 HA -0.11 -0.00 0.32 -0.75 4.35 3.81 1i6aA1 LEU 227 HB2 -0.01 0.10 0.14 -0.04 1.64 1.82 1i6aA1 LEU 227 HB3 0.01 0.05 -0.14 -0.04 1.64 1.51 1i6aA1 LEU 227 HG 0.05 -0.05 -0.18 -0.04 1.64 1.42 1i6aA1 LEU 227 HD13 0.06 0.05 -0.12 -0.04 0.93 0.87 1i6aA1 LEU 227 HD23 0.08 -0.01 -0.29 -0.04 0.89 0.62 1i6aA1 ARG 228 H 0.01 0.55 -0.10 -0.55 8.46 8.36 1i6aA1 ARG 228 HA 0.00 0.03 0.27 -0.75 4.34 3.90 1i6aA1 ARG 228 HB2 0.05 0.04 0.07 -0.04 1.90 2.01 1i6aA1 ARG 228 HB3 0.04 0.05 0.08 -0.04 1.80 1.94 1i6aA1 ARG 228 HG2 0.07 -0.03 -0.11 -0.04 1.67 1.56 1i6aA1 ARG 228 HG3 0.15 0.03 -0.04 -0.04 1.67 1.77 1i6aA1 ARG 228 HD2 0.09 -0.04 -0.09 -0.04 3.22 3.14 1i6aA1 ARG 228 HD3 0.18 0.05 -0.07 -0.04 3.22 3.34 1i6aA1 ASN 229 H -0.00 0.47 -0.28 -0.55 8.53 8.17 1i6aA1 ASN 229 HA -0.00 0.08 0.44 -0.75 4.76 4.53 1i6aA1 ASN 229 HB2 -0.01 0.05 0.10 -0.04 2.88 2.98 1i6aA1 ASN 229 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.74 1i6aA1 ASN 229 HD21 0.03 -0.05 -0.04 -0.04 7.03 6.93 1i6aA1 ASN 229 HD22 0.02 -0.06 -0.04 -0.04 7.74 7.62 1i6aA1 MET 230 H -0.10 0.48 -0.21 -0.55 8.47 8.09 1i6aA1 MET 230 HA -0.13 0.06 0.55 -0.75 4.52 4.24 1i6aA1 MET 230 HB2 -0.34 0.09 0.07 -0.04 2.15 1.93 1i6aA1 MET 230 HB3 -0.42 -0.09 -0.01 -0.04 2.03 1.48 1i6aA1 MET 230 HG2 -0.27 0.25 0.01 -0.04 2.63 2.58 1i6aA1 MET 230 HG3 -1.03 -0.09 -0.05 -0.04 2.56 1.35 1i6aA1 MET 230 HE3 -0.05 -0.01 0.00 -0.04 2.10 2.00 1i6aA1 VAL 231 H -0.07 0.55 -0.21 -0.55 8.24 7.96 1i6aA1 VAL 231 HA 0.00 0.06 0.45 -0.75 4.13 3.89 1i6aA1 VAL 231 HB -0.04 0.20 0.08 -0.04 2.12 2.32 1i6aA1 VAL 231 HG13 0.00 0.04 -0.27 -0.04 0.97 0.70 1i6aA1 VAL 231 HG23 -0.03 0.04 -0.18 -0.04 0.95 0.74 1i6aA1 ALA 232 H -0.03 0.39 -0.20 -0.55 8.40 8.02 1i6aA1 ALA 232 HA 0.02 0.11 0.41 -0.75 4.34 4.13 1i6aA1 ALA 232 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1i6aA1 ALA 233 H -0.06 0.24 -0.42 -0.55 8.40 7.61 1i6aA1 ALA 233 HA -0.07 0.05 0.55 -0.75 4.34 4.12 1i6aA1 ALA 233 HB3 -0.07 -0.01 0.14 -0.04 1.41 1.43 1i6aA1 GLY 234 H -0.16 0.44 -0.65 -0.55 8.43 7.51 1i6aA1 GLY 234 HA2 -0.95 0.03 0.36 -0.51 4.01 2.94 1i6aA1 GLY 234 HA3 -0.51 0.05 0.51 -0.51 4.01 3.54 1i6aA1 SER 235 H -0.15 0.56 0.02 -0.55 8.46 8.34 1i6aA1 SER 235 HA -0.09 0.09 0.48 -0.75 4.49 4.23 1i6aA1 SER 235 HB2 -0.17 0.03 -0.05 -0.04 3.95 3.72 1i6aA1 SER 235 HB3 -0.07 -0.10 0.01 -0.04 3.93 3.73 1i6aA1 GLY 236 H 0.00 0.26 -0.13 -0.55 8.43 8.02 1i6aA1 GLY 236 HA2 0.13 0.03 0.32 -0.51 4.01 3.97 1i6aA1 GLY 236 HA3 0.05 0.08 0.54 -0.51 4.01 4.17 1i6aA1 ILE 237 H 0.02 0.59 0.42 -0.55 8.25 8.73 1i6aA1 ILE 237 HA -0.03 0.22 1.00 -0.75 4.18 4.61 1i6aA1 ILE 237 HB -0.17 0.21 0.24 -0.04 1.89 2.13 1i6aA1 ILE 237 HG12 -0.07 0.06 -0.04 -0.04 1.49 1.40 1i6aA1 ILE 237 HG13 -0.05 -0.02 -0.36 -0.04 1.21 0.73 1i6aA1 ILE 237 HG23 -0.37 -0.04 -0.10 -0.04 0.93 0.38 1i6aA1 ILE 237 HD13 -0.16 -0.01 -0.12 -0.04 0.88 0.55 1i6aA1 THR 238 H -0.06 0.64 0.39 -0.55 8.28 8.70 1i6aA1 THR 238 HA -0.06 0.05 0.57 -0.75 4.39 4.20 1i6aA1 THR 238 HB 0.07 -0.04 -0.28 -0.04 4.32 4.03 1i6aA1 THR 238 HG23 0.04 -0.00 -0.30 -0.04 1.22 0.92 1i6aA1 LEU 239 H -0.18 0.18 0.18 -0.55 8.37 8.00 1i6aA1 LEU 239 HA -0.08 0.36 1.04 -0.75 4.35 4.91 1i6aA1 LEU 239 HB2 -0.71 -0.09 0.05 -0.04 1.64 0.85 1i6aA1 LEU 239 HB3 -0.18 0.06 -0.10 -0.04 1.64 1.39 1i6aA1 LEU 239 HG -0.36 -0.08 -0.25 -0.04 1.64 0.91 1i6aA1 LEU 239 HD13 -0.68 -0.02 -0.08 -0.04 0.93 0.11 1i6aA1 LEU 239 HD23 -0.11 0.04 -0.29 -0.04 0.89 0.49 1i6aA1 LEU 240 H 0.03 0.65 0.24 -0.55 8.37 8.75 1i6aA1 LEU 240 HA 0.08 0.14 0.91 -0.75 4.35 4.73 1i6aA1 LEU 240 HB2 0.08 0.03 -0.11 -0.04 1.64 1.61 1i6aA1 LEU 240 HB3 -0.01 0.08 -0.07 -0.04 1.64 1.59 1i6aA1 LEU 240 HG 0.06 -0.08 -0.42 -0.04 1.64 1.17 1i6aA1 LEU 240 HD13 0.17 0.02 -0.15 -0.04 0.93 0.93 1i6aA1 LEU 240 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1i6aA1 PRO 241 HA 0.02 0.22 0.54 -0.51 4.44 4.71 1i6aA1 PRO 241 HB2 0.01 -0.07 0.03 -0.04 2.28 2.21 1i6aA1 PRO 241 HB3 0.06 0.05 0.10 -0.04 2.02 2.18 1i6aA1 PRO 241 HG2 0.05 0.13 0.14 -0.04 2.03 2.31 1i6aA1 PRO 241 HG3 0.10 0.07 0.08 -0.04 2.03 2.24 1i6aA1 PRO 241 HD2 -0.08 0.06 0.19 -0.04 3.68 3.82 1i6aA1 PRO 241 HD3 0.04 0.14 0.24 -0.04 3.65 4.03 1i6aA1 ALA 242 H -0.03 0.60 0.25 -0.55 8.40 8.68 1i6aA1 ALA 242 HA 0.02 0.07 0.28 -0.75 4.34 3.97 1i6aA1 ALA 242 HB3 0.07 0.01 0.05 -0.04 1.41 1.49 1i6aA1 LEU 243 H 0.17 0.03 -0.21 -0.55 8.37 7.81 1i6aA1 LEU 243 HA 0.17 0.15 0.32 -0.75 4.35 4.23 1i6aA1 LEU 243 HB2 0.20 -0.08 -0.04 -0.04 1.64 1.67 1i6aA1 LEU 243 HB3 0.23 0.09 -0.08 -0.04 1.64 1.85 1i6aA1 LEU 243 HG 0.39 -0.07 -0.02 -0.04 1.64 1.90 1i6aA1 LEU 243 HD13 0.16 -0.01 -0.11 -0.04 0.93 0.93 1i6aA1 LEU 243 HD23 -0.25 0.06 -0.02 -0.04 0.89 0.64 1i6aA1 ALA 244 H -0.12 0.36 -0.57 -0.55 8.40 7.52 1i6aA1 ALA 244 HA -0.46 0.09 0.52 -0.75 4.34 3.75 1i6aA1 ALA 244 HB3 -0.69 -0.02 0.00 -0.04 1.41 0.66 1i6aA1 VAL 245 H -0.09 0.54 -0.33 -0.55 8.24 7.82 1i6aA1 VAL 245 HA -0.41 0.08 0.70 -0.75 4.13 3.75 1i6aA1 VAL 245 HB -0.10 0.12 0.08 -0.04 2.12 2.18 1i6aA1 VAL 245 HG13 -0.45 0.05 -0.17 -0.04 0.97 0.36 1i6aA1 VAL 245 HG23 -0.05 -0.03 -0.21 -0.04 0.95 0.63 1i6aA1 PRO 246 HA -0.08 0.08 0.37 -0.51 4.44 4.30 1i6aA1 PRO 246 HB2 -0.07 -0.12 0.01 -0.04 2.28 2.06 1i6aA1 PRO 246 HB3 -0.08 -0.03 0.05 -0.04 2.02 1.93 1i6aA1 PRO 246 HG2 -0.35 0.26 -0.09 -0.04 2.03 1.80 1i6aA1 PRO 246 HG3 -0.15 -0.04 -0.06 -0.04 2.03 1.74 1i6aA1 PRO 246 HD2 -1.41 0.08 0.13 -0.04 3.68 2.44 1i6aA1 PRO 246 HD3 -0.40 0.13 0.14 -0.04 3.65 3.48 1i6aA1 PRO 247 HA -0.03 0.14 0.42 -0.51 4.44 4.45 1i6aA1 PRO 247 HB2 -0.01 -0.06 0.03 -0.04 2.28 2.20 1i6aA1 PRO 247 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1i6aA1 PRO 247 HG2 -0.00 -0.02 0.07 -0.04 2.03 2.04 1i6aA1 PRO 247 HG3 -0.00 0.10 0.07 -0.04 2.03 2.16 1i6aA1 PRO 247 HD2 -0.02 0.01 0.18 -0.04 3.68 3.80 1i6aA1 PRO 247 HD3 -0.02 0.14 0.19 -0.04 3.65 3.92 1i6aA1 GLU 248 H -0.03 -0.00 -0.29 -0.55 8.60 7.73 1i6aA1 GLU 248 HA 0.01 0.12 0.64 -0.75 4.29 4.30 1i6aA1 GLU 248 HB2 0.03 0.05 -0.14 -0.04 2.09 2.00 1i6aA1 GLU 248 HB3 0.03 -0.11 0.12 -0.04 1.99 1.99 1i6aA1 GLU 248 HG2 0.02 -0.00 0.04 -0.04 2.34 2.36 1i6aA1 GLU 248 HG3 0.01 0.00 -0.05 -0.04 2.34 2.26 1i6aA1 ARG 249 H 0.04 0.06 0.19 -0.55 8.46 8.20 1i6aA1 ARG 249 HA 0.10 0.22 0.54 -0.75 4.34 4.44 1i6aA1 ARG 249 HB2 0.04 0.03 0.16 -0.04 1.90 2.09 1i6aA1 ARG 249 HB3 0.05 -0.10 0.18 -0.04 1.80 1.89 1i6aA1 ARG 249 HG2 0.06 -0.08 -0.13 -0.04 1.67 1.49 1i6aA1 ARG 249 HG3 0.07 0.23 0.15 -0.04 1.67 2.07 1i6aA1 ARG 249 HD2 0.03 -0.01 0.06 -0.04 3.22 3.25 1i6aA1 ARG 249 HD3 0.03 -0.08 0.02 -0.04 3.22 3.15 1i6aA1 LYS 250 H 0.08 0.03 -0.01 -0.55 8.42 7.96 1i6aA1 LYS 250 HA 0.13 0.43 1.12 -0.75 4.32 5.25 1i6aA1 LYS 250 HB2 0.05 0.04 -0.09 -0.04 1.87 1.83 1i6aA1 LYS 250 HB3 0.05 -0.07 0.08 -0.04 1.79 1.80 1i6aA1 LYS 250 HG2 0.05 -0.13 -0.22 -0.04 1.46 1.11 1i6aA1 LYS 250 HG3 0.03 0.09 -0.15 -0.04 1.46 1.39 1i6aA1 LYS 250 HD2 0.03 -0.05 -0.09 -0.04 1.69 1.54 1i6aA1 LYS 250 HD3 0.03 0.07 -0.06 -0.04 1.68 1.68 1i6aA1 LYS 250 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1i6aA1 LYS 250 HE3 0.03 -0.07 -0.08 -0.04 2.99 2.83 1i6aA1 ARG 251 H 0.15 0.79 0.27 -0.55 8.46 9.12 1i6aA1 ARG 251 HA 0.07 0.03 0.67 -0.75 4.34 4.35 1i6aA1 ARG 251 HB2 0.09 0.07 -0.26 -0.04 1.90 1.76 1i6aA1 ARG 251 HB3 0.19 0.08 -0.07 -0.04 1.80 1.96 1i6aA1 ARG 251 HG2 0.08 0.02 -0.15 -0.04 1.67 1.57 1i6aA1 ARG 251 HG3 0.06 -0.14 0.07 -0.04 1.67 1.62 1i6aA1 ARG 251 HD2 0.03 -0.03 0.02 -0.04 3.22 3.20 1i6aA1 ARG 251 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 1i6aA1 ASP 252 H 0.05 0.16 0.13 -0.55 8.40 8.20 1i6aA1 ASP 252 HA 0.03 0.02 0.34 -0.75 4.63 4.27 1i6aA1 ASP 252 HB2 0.06 0.14 -0.07 -0.04 2.71 2.80 1i6aA1 ASP 252 HB3 0.04 0.02 0.19 -0.04 2.70 2.90 1i6aA1 GLY 253 H 0.04 0.03 -0.28 -0.55 8.43 7.66 1i6aA1 GLY 253 HA2 0.03 -0.05 0.30 -0.51 4.01 3.78 1i6aA1 GLY 253 HA3 0.02 0.16 0.56 -0.51 4.01 4.24 1i6aA1 VAL 254 H 0.02 0.37 -0.20 -0.55 8.24 7.88 1i6aA1 VAL 254 HA -0.10 0.22 0.97 -0.75 4.13 4.46 1i6aA1 VAL 254 HB -0.09 0.06 0.04 -0.04 2.12 2.09 1i6aA1 VAL 254 HG13 -0.67 0.01 -0.18 -0.04 0.97 0.09 1i6aA1 VAL 254 HG23 -0.03 0.01 -0.21 -0.04 0.95 0.67 1i6aA1 VAL 255 H -0.21 0.75 0.29 -0.55 8.24 8.52 1i6aA1 VAL 255 HA -0.01 0.22 0.98 -0.75 4.13 4.57 1i6aA1 VAL 255 HB -0.08 -0.02 -0.01 -0.04 2.12 1.97 1i6aA1 VAL 255 HG13 0.01 0.03 -0.16 -0.04 0.97 0.81 1i6aA1 VAL 255 HG23 -0.00 -0.04 -0.13 -0.04 0.95 0.74 1i6aA1 TYR 256 H 0.19 0.77 0.36 -0.55 8.29 9.06 1i6aA1 TYR 256 HA -0.01 0.34 1.17 -0.75 4.56 5.30 1i6aA1 TYR 256 HB2 -0.00 0.06 0.14 -0.04 3.06 3.22 1i6aA1 TYR 256 HB3 -0.01 -0.05 -0.04 -0.04 2.98 2.84 1i6aA1 TYR 256 HD2 -0.01 0.11 -0.17 -0.04 7.15 7.04 1i6aA1 TYR 256 HE2 -0.01 -0.06 -0.13 -0.04 6.85 6.62 1i6aA1 LEU 257 H 0.05 0.53 0.28 -0.55 8.37 8.67 1i6aA1 LEU 257 HA 0.04 0.21 0.84 -0.75 4.35 4.70 1i6aA1 LEU 257 HB2 -0.00 0.04 -0.18 -0.04 1.64 1.46 1i6aA1 LEU 257 HB3 0.02 0.11 -0.17 -0.04 1.64 1.56 1i6aA1 LEU 257 HG 0.01 -0.02 -0.24 -0.04 1.64 1.35 1i6aA1 LEU 257 HD13 0.00 -0.05 -0.20 -0.04 0.93 0.64 1i6aA1 LEU 257 HD23 0.05 -0.02 -0.30 -0.04 0.89 0.58 1i6aA1 PRO 258 HA -0.01 0.04 0.53 -0.51 4.44 4.50 1i6aA1 PRO 258 HB2 -0.03 -0.07 0.06 -0.04 2.28 2.20 1i6aA1 PRO 258 HB3 -0.01 0.02 0.12 -0.04 2.02 2.10 1i6aA1 PRO 258 HG2 -0.01 0.06 0.15 -0.04 2.03 2.20 1i6aA1 PRO 258 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1i6aA1 PRO 258 HD2 -0.01 0.38 0.25 -0.04 3.68 4.26 1i6aA1 PRO 258 HD3 0.02 0.18 0.27 -0.04 3.65 4.07 1i6aA1 ALA 259 H -0.03 0.30 0.33 -0.55 8.40 8.45 1i6aA1 ALA 259 HA -0.08 0.26 0.90 -0.75 4.34 4.67 1i6aA1 ALA 259 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 1i6aA1 ILE 260 H -0.08 0.44 0.05 -0.55 8.25 8.10 1i6aA1 ILE 260 HA -0.04 0.21 0.79 -0.75 4.18 4.39 1i6aA1 ILE 260 HB -0.04 -0.12 0.04 -0.04 1.89 1.73 1i6aA1 ILE 260 HG12 -0.08 -0.01 -0.41 -0.04 1.49 0.95 1i6aA1 ILE 260 HG13 -0.07 -0.03 -0.36 -0.04 1.21 0.70 1i6aA1 ILE 260 HG23 -0.04 0.02 -0.29 -0.04 0.93 0.57 1i6aA1 ILE 260 HD13 -0.06 0.02 -0.19 -0.04 0.88 0.61 1i6aA1 LYS 261 H -0.03 0.12 0.07 -0.55 8.42 8.03 1i6aA1 LYS 261 HA -0.02 0.03 0.39 -0.75 4.32 3.96 1i6aA1 LYS 261 HB2 -0.04 0.01 -0.02 -0.04 1.87 1.77 1i6aA1 LYS 261 HB3 -0.03 0.04 0.17 -0.04 1.79 1.93 1i6aA1 LYS 261 HG2 -0.03 0.04 0.05 -0.04 1.46 1.48 1i6aA1 LYS 261 HG3 -0.04 -0.06 -0.10 -0.04 1.46 1.22 1i6aA1 LYS 261 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.54 1i6aA1 LYS 261 HD3 -0.03 0.02 0.01 -0.04 1.68 1.63 1i6aA1 LYS 261 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.93 1i6aA1 LYS 261 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 1i6aA1 PRO 262 HA -0.01 -0.11 0.33 -0.51 4.44 4.14 1i6aA1 PRO 262 HB2 -0.00 0.13 -0.05 -0.04 2.28 2.32 1i6aA1 PRO 262 HB3 -0.00 -0.00 0.03 -0.04 2.02 2.00 1i6aA1 PRO 262 HG2 0.01 0.08 -0.13 -0.04 2.03 1.94 1i6aA1 PRO 262 HG3 0.01 0.02 -0.01 -0.04 2.03 2.02 1i6aA1 PRO 262 HD2 0.00 0.08 0.37 -0.04 3.68 4.09 1i6aA1 PRO 262 HD3 -0.00 0.08 -0.03 -0.04 3.65 3.66 1i6aA1 GLU 263 H -0.01 0.04 0.11 -0.55 8.60 8.18 1i6aA1 GLU 263 HA -0.02 0.40 0.48 -0.75 4.29 4.40 1i6aA1 GLU 263 HB2 -0.02 -0.06 0.22 -0.04 2.09 2.19 1i6aA1 GLU 263 HB3 -0.01 -0.09 0.16 -0.04 1.99 2.00 1i6aA1 GLU 263 HG2 -0.03 0.13 -0.19 -0.04 2.34 2.20 1i6aA1 GLU 263 HG3 -0.03 0.12 0.18 -0.04 2.34 2.58 1i6aA1 PRO 264 HA 0.01 0.02 0.50 -0.51 4.44 4.46 1i6aA1 PRO 264 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.26 1i6aA1 PRO 264 HB3 0.03 -0.00 0.08 -0.04 2.02 2.08 1i6aA1 PRO 264 HG2 -0.04 0.00 0.05 -0.04 2.03 2.00 1i6aA1 PRO 264 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 1i6aA1 PRO 264 HD2 -0.03 0.20 0.34 -0.04 3.68 4.15 1i6aA1 PRO 264 HD3 -0.03 0.13 0.13 -0.04 3.65 3.84 1i6aA1 ARG 265 H 0.01 0.24 0.24 -0.55 8.46 8.39 1i6aA1 ARG 265 HA -0.04 0.21 0.77 -0.75 4.34 4.53 1i6aA1 ARG 265 HB2 -0.01 -0.03 -0.05 -0.04 1.90 1.76 1i6aA1 ARG 265 HB3 -0.03 -0.03 -0.15 -0.04 1.80 1.54 1i6aA1 ARG 265 HG2 -0.06 0.01 -0.16 -0.04 1.67 1.41 1i6aA1 ARG 265 HG3 -0.03 0.12 -0.50 -0.04 1.67 1.22 1i6aA1 ARG 265 HD2 -0.01 -0.03 -0.10 -0.04 3.22 3.04 1i6aA1 ARG 265 HD3 -0.02 -0.04 -0.16 -0.04 3.22 2.95 1i6aA1 ARG 266 H -0.04 0.56 0.25 -0.55 8.46 8.68 1i6aA1 ARG 266 HA -0.01 0.16 0.80 -0.75 4.34 4.54 1i6aA1 ARG 266 HB2 -0.00 -0.04 0.05 -0.04 1.90 1.86 1i6aA1 ARG 266 HB3 0.03 0.09 -0.11 -0.04 1.80 1.77 1i6aA1 ARG 266 HG2 0.00 0.23 0.07 -0.04 1.67 1.93 1i6aA1 ARG 266 HG3 -0.02 -0.12 -0.14 -0.04 1.67 1.35 1i6aA1 ARG 266 HD2 0.04 -0.06 -0.10 -0.04 3.22 3.06 1i6aA1 ARG 266 HD3 0.07 0.08 -0.09 -0.04 3.22 3.23 1i6aA1 THR 267 H -0.04 0.21 0.17 -0.55 8.28 8.07 1i6aA1 THR 267 HA -0.10 0.22 1.07 -0.75 4.39 4.83 1i6aA1 THR 267 HB -0.04 -0.02 0.16 -0.04 4.32 4.38 1i6aA1 THR 267 HG23 -0.06 0.00 -0.19 -0.04 1.22 0.93 1i6aA1 ILE 268 H -0.36 0.68 0.40 -0.55 8.25 8.43 1i6aA1 ILE 268 HA -0.18 0.19 0.91 -0.75 4.18 4.35 1i6aA1 ILE 268 HB -1.29 0.01 0.16 -0.04 1.89 0.72 1i6aA1 ILE 268 HG12 -0.30 0.02 -0.05 -0.04 1.49 1.11 1i6aA1 ILE 268 HG13 -0.20 0.03 -0.06 -0.04 1.21 0.93 1i6aA1 ILE 268 HG23 -0.18 -0.01 -0.14 -0.04 0.93 0.56 1i6aA1 ILE 268 HD13 -0.05 -0.01 -0.23 -0.04 0.88 0.55 1i6aA1 GLY 269 H -0.10 0.67 0.42 -0.55 8.43 8.88 1i6aA1 GLY 269 HA2 -0.07 0.16 1.04 -0.51 4.01 4.62 1i6aA1 GLY 269 HA3 -0.06 -0.02 0.18 -0.51 4.01 3.61 1i6aA1 LEU 270 H 0.01 0.69 0.29 -0.55 8.37 8.81 1i6aA1 LEU 270 HA -0.00 0.21 1.00 -0.75 4.35 4.80 1i6aA1 LEU 270 HB2 0.05 -0.02 0.05 -0.04 1.64 1.69 1i6aA1 LEU 270 HB3 0.08 0.01 0.18 -0.04 1.64 1.87 1i6aA1 LEU 270 HG 0.02 0.02 -0.04 -0.04 1.64 1.60 1i6aA1 LEU 270 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 1i6aA1 LEU 270 HD23 0.17 -0.00 -0.31 -0.04 0.89 0.72 1i6aA1 VAL 271 H -0.04 0.86 0.44 -0.55 8.24 8.96 1i6aA1 VAL 271 HA -0.08 0.51 1.13 -0.75 4.13 4.93 1i6aA1 VAL 271 HB -0.17 -0.08 0.03 -0.04 2.12 1.85 1i6aA1 VAL 271 HG13 -0.23 0.01 -0.17 -0.04 0.97 0.53 1i6aA1 VAL 271 HG23 -0.07 -0.02 -0.27 -0.04 0.95 0.55 1i6aA1 TYR 272 H -0.25 0.47 0.32 -0.55 8.29 8.27 1i6aA1 TYR 272 HA -0.12 0.11 0.59 -0.75 4.56 4.39 1i6aA1 TYR 272 HB2 -0.18 0.10 0.23 -0.04 3.06 3.16 1i6aA1 TYR 272 HB3 -0.25 0.02 -0.06 -0.04 2.98 2.66 1i6aA1 TYR 272 HD2 0.11 0.13 -0.26 -0.04 7.15 7.09 1i6aA1 TYR 272 HE2 0.11 -0.02 -0.10 -0.04 6.85 6.80 1i6aA1 ARG 273 H 0.25 0.24 0.16 -0.55 8.46 8.55 1i6aA1 ARG 273 HA 0.33 0.09 0.50 -0.75 4.34 4.51 1i6aA1 ARG 273 HB2 0.22 -0.08 0.16 -0.04 1.90 2.15 1i6aA1 ARG 273 HB3 0.16 0.13 0.02 -0.04 1.80 2.06 1i6aA1 ARG 273 HG2 0.26 -0.04 -0.01 -0.04 1.67 1.84 1i6aA1 ARG 273 HG3 0.16 0.00 0.06 -0.04 1.67 1.84 1i6aA1 ARG 273 HD2 0.10 -0.02 0.04 -0.04 3.22 3.30 1i6aA1 ARG 273 HD3 0.10 0.19 0.10 -0.04 3.22 3.57 1i6aA1 PRO 274 HA 0.09 0.01 0.55 -0.51 4.44 4.58 1i6aA1 PRO 274 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 1i6aA1 PRO 274 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 1i6aA1 PRO 274 HG2 -0.03 0.01 0.13 -0.04 2.03 2.10 1i6aA1 PRO 274 HG3 -0.11 0.17 0.11 -0.04 2.03 2.17 1i6aA1 PRO 274 HD2 0.02 0.09 0.30 -0.04 3.68 4.05 1i6aA1 PRO 274 HD3 0.02 0.08 0.36 -0.04 3.65 4.08 1i6aA1 GLY 275 H 0.11 0.12 0.17 -0.55 8.43 8.29 1i6aA1 GLY 275 HA2 0.06 -0.01 0.33 -0.51 4.01 3.87 1i6aA1 GLY 275 HA3 0.05 0.13 0.54 -0.51 4.01 4.22 1i6aA1 SER 276 H 0.21 0.30 -0.40 -0.55 8.46 8.02 1i6aA1 SER 276 HA 0.11 0.12 0.35 -0.75 4.49 4.32 1i6aA1 SER 276 HB2 0.33 0.21 0.14 -0.04 3.95 4.59 1i6aA1 SER 276 HB3 0.27 -0.11 0.09 -0.04 3.93 4.13 1i6aA1 PRO 277 HA -0.02 0.10 0.49 -0.51 4.44 4.50 1i6aA1 PRO 277 HB2 -0.03 0.02 0.07 -0.04 2.28 2.30 1i6aA1 PRO 277 HB3 -0.02 0.02 0.14 -0.04 2.02 2.12 1i6aA1 PRO 277 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 1i6aA1 PRO 277 HG3 0.01 0.09 0.14 -0.04 2.03 2.24 1i6aA1 PRO 277 HD2 0.04 0.07 0.23 -0.04 3.68 3.99 1i6aA1 PRO 277 HD3 0.05 0.20 0.25 -0.04 3.65 4.12 1i6aA1 LEU 278 H -0.14 0.16 -0.19 -0.55 8.37 7.65 1i6aA1 LEU 278 HA -0.25 0.20 0.78 -0.75 4.35 4.32 1i6aA1 LEU 278 HB2 -0.57 0.03 0.09 -0.04 1.64 1.15 1i6aA1 LEU 278 HB3 -0.43 0.01 0.20 -0.04 1.64 1.39 1i6aA1 LEU 278 HG -0.07 -0.04 0.01 -0.04 1.64 1.49 1i6aA1 LEU 278 HD13 -0.01 0.03 0.04 -0.04 0.93 0.95 1i6aA1 LEU 278 HD23 -0.09 0.03 -0.09 -0.04 0.89 0.70 1i6aA1 ARG 279 H -0.22 0.47 -0.51 -0.55 8.46 7.65 1i6aA1 ARG 279 HA -0.60 0.02 0.29 -0.75 4.34 3.30 1i6aA1 ARG 279 HB2 -0.02 -0.04 0.02 -0.04 1.90 1.82 1i6aA1 ARG 279 HB3 -0.00 0.18 0.08 -0.04 1.80 2.02 1i6aA1 ARG 279 HG2 -0.05 0.16 0.01 -0.04 1.67 1.75 1i6aA1 ARG 279 HG3 -0.07 -0.06 -0.14 -0.04 1.67 1.36 1i6aA1 ARG 279 HD2 0.07 -0.00 -0.02 -0.04 3.22 3.23 1i6aA1 ARG 279 HD3 0.02 0.00 -0.04 -0.04 3.22 3.16 1i6aA1 SER 280 H -0.19 0.19 -0.26 -0.55 8.46 7.66 1i6aA1 SER 280 HA -0.08 0.06 0.42 -0.75 4.49 4.13 1i6aA1 SER 280 HB2 -0.07 0.02 0.02 -0.04 3.95 3.88 1i6aA1 SER 280 HB3 -0.07 0.02 0.08 -0.04 3.93 3.92 1i6aA1 ARG 281 H -0.32 0.27 -0.20 -0.55 8.46 7.66 1i6aA1 ARG 281 HA -0.17 0.05 0.40 -0.75 4.34 3.87 1i6aA1 ARG 281 HB2 -0.42 0.08 0.12 -0.04 1.90 1.65 1i6aA1 ARG 281 HB3 -0.17 0.03 0.04 -0.04 1.80 1.66 1i6aA1 ARG 281 HG2 -0.15 0.07 0.08 -0.04 1.67 1.63 1i6aA1 ARG 281 HG3 -0.23 -0.15 0.12 -0.04 1.67 1.37 1i6aA1 ARG 281 HD2 -0.17 -0.10 0.10 -0.04 3.22 3.01 1i6aA1 ARG 281 HD3 -0.11 0.05 0.11 -0.04 3.22 3.23 1i6aA1 TYR 282 H -0.52 0.33 -0.14 -0.55 8.29 7.41 1i6aA1 TYR 282 HA -0.13 0.04 0.35 -0.75 4.56 4.07 1i6aA1 TYR 282 HB2 -0.73 0.08 0.04 -0.04 3.06 2.40 1i6aA1 TYR 282 HB3 -0.32 -0.02 -0.05 -0.04 2.98 2.55 1i6aA1 TYR 282 HD2 -0.61 -0.04 -0.13 -0.04 7.15 6.33 1i6aA1 TYR 282 HE2 -0.07 -0.02 -0.03 -0.04 6.85 6.69 1i6aA1 GLU 283 H -0.08 0.52 -0.24 -0.55 8.60 8.26 1i6aA1 GLU 283 HA 0.10 0.02 0.41 -0.75 4.29 4.07 1i6aA1 GLU 283 HB2 -0.01 0.13 0.15 -0.04 2.09 2.32 1i6aA1 GLU 283 HB3 0.05 -0.04 -0.01 -0.04 1.99 1.95 1i6aA1 GLU 283 HG2 0.02 0.20 0.05 -0.04 2.34 2.56 1i6aA1 GLU 283 HG3 0.05 -0.06 -0.04 -0.04 2.34 2.25 1i6aA1 GLN 284 H -0.03 0.52 -0.11 -0.55 8.47 8.31 1i6aA1 GLN 284 HA 0.07 0.01 0.40 -0.75 4.36 4.08 1i6aA1 GLN 284 HB2 -0.10 0.13 0.12 -0.04 2.15 2.26 1i6aA1 GLN 284 HB3 0.05 -0.01 -0.03 -0.04 2.02 1.99 1i6aA1 GLN 284 HG2 0.05 -0.04 0.03 -0.04 2.40 2.40 1i6aA1 GLN 284 HG3 -0.01 0.07 0.07 -0.04 2.39 2.48 1i6aA1 GLN 284 HE21 0.01 -0.07 -0.07 -0.04 6.97 6.79 1i6aA1 GLN 284 HE22 0.08 0.03 -0.04 -0.04 7.69 7.72 1i6aA1 LEU 285 H -0.02 0.44 -0.35 -0.55 8.37 7.89 1i6aA1 LEU 285 HA 0.08 0.05 0.41 -0.75 4.35 4.13 1i6aA1 LEU 285 HB2 -0.07 0.10 0.06 -0.04 1.64 1.70 1i6aA1 LEU 285 HB3 0.04 0.13 0.10 -0.04 1.64 1.87 1i6aA1 LEU 285 HG 0.06 -0.05 -0.23 -0.04 1.64 1.38 1i6aA1 LEU 285 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.90 1i6aA1 LEU 285 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 1i6aA1 ALA 286 H 0.08 0.55 -0.12 -0.55 8.40 8.37 1i6aA1 ALA 286 HA 0.09 -0.02 0.41 -0.75 4.34 4.06 1i6aA1 ALA 286 HB3 0.11 0.03 0.09 -0.04 1.41 1.60 1i6aA1 GLU 287 H 0.09 0.54 -0.21 -0.55 8.60 8.48 1i6aA1 GLU 287 HA 0.08 0.03 0.46 -0.75 4.29 4.11 1i6aA1 GLU 287 HB2 0.07 -0.01 0.09 -0.04 2.09 2.20 1i6aA1 GLU 287 HB3 0.09 0.11 0.15 -0.04 1.99 2.30 1i6aA1 GLU 287 HG2 0.06 -0.03 -0.02 -0.04 2.34 2.31 1i6aA1 GLU 287 HG3 0.07 0.03 -0.25 -0.04 2.34 2.15 1i6aA1 ALA 288 H 0.15 0.47 -0.22 -0.55 8.40 8.25 1i6aA1 ALA 288 HA 0.07 0.02 0.42 -0.75 4.34 4.09 1i6aA1 ALA 288 HB3 0.19 0.04 0.09 -0.04 1.41 1.68 1i6aA1 ILE 289 H 0.11 0.40 -0.25 -0.55 8.25 7.96 1i6aA1 ILE 289 HA 0.06 0.05 0.41 -0.75 4.18 3.95 1i6aA1 ILE 289 HB 0.12 0.10 0.10 -0.04 1.89 2.16 1i6aA1 ILE 289 HG12 0.08 -0.05 -0.05 -0.04 1.49 1.43 1i6aA1 ILE 289 HG13 0.11 0.30 0.06 -0.04 1.21 1.64 1i6aA1 ILE 289 HG23 0.16 -0.02 -0.16 -0.04 0.93 0.86 1i6aA1 ILE 289 HD13 0.09 -0.04 -0.12 -0.04 0.88 0.77 1i6aA1 ARG 290 H 0.10 0.53 -0.06 -0.55 8.46 8.48 1i6aA1 ARG 290 HA 0.16 0.10 0.45 -0.75 4.34 4.30 1i6aA1 ARG 290 HB2 0.10 0.09 0.22 -0.04 1.90 2.26 1i6aA1 ARG 290 HB3 0.08 0.02 0.16 -0.04 1.80 2.02 1i6aA1 ARG 290 HG2 0.10 -0.05 0.08 -0.04 1.67 1.76 1i6aA1 ARG 290 HG3 0.10 0.11 0.14 -0.04 1.67 1.98 1i6aA1 ARG 290 HD2 0.06 -0.05 -0.01 -0.04 3.22 3.18 1i6aA1 ARG 290 HD3 0.07 -0.02 0.02 -0.04 3.22 3.24 1i6aA1 ALA 291 H 0.06 0.49 -0.22 -0.55 8.40 8.18 1i6aA1 ALA 291 HA 0.03 -0.02 0.40 -0.75 4.34 4.00 1i6aA1 ALA 291 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1i6aA1 ARG 292 H 0.01 0.44 -0.10 -0.55 8.46 8.25 1i6aA1 ARG 292 HA -0.02 0.02 0.45 -0.75 4.34 4.04 1i6aA1 ARG 292 HB2 -0.02 -0.03 0.13 -0.04 1.90 1.94 1i6aA1 ARG 292 HB3 -0.02 0.05 0.16 -0.04 1.80 1.95 1i6aA1 ARG 292 HG2 -0.03 0.02 -0.00 -0.04 1.67 1.61 1i6aA1 ARG 292 HG3 -0.08 -0.00 -0.32 -0.04 1.67 1.22 1i6aA1 ARG 292 HD2 -0.03 -0.00 0.12 -0.04 3.22 3.27 1i6aA1 ARG 292 HD3 -0.02 -0.07 0.07 -0.04 3.22 3.15 1i6aA1 MET 293 H -0.04 0.48 -0.22 -0.55 8.47 8.15 1i6aA1 MET 293 HA -0.26 0.09 0.55 -0.75 4.52 4.15 1i6aA1 MET 293 HB2 -0.08 0.13 0.03 -0.04 2.15 2.19 1i6aA1 MET 293 HB3 -0.61 -0.16 0.06 -0.04 2.03 1.28 1i6aA1 MET 293 HG2 -0.13 0.19 0.00 -0.04 2.63 2.64 1i6aA1 MET 293 HG3 -0.48 -0.13 -0.08 -0.04 2.56 1.83 1i6aA1 MET 293 HE3 -1.11 -0.03 -0.02 -0.04 2.10 0.89 1i6aA1 ASP 294 H -0.01 0.36 -0.39 -0.55 8.40 7.81 1i6aA1 ASP 294 HA 0.05 -0.13 0.46 -0.75 4.63 4.26 1i6aA1 ASP 294 HB2 0.03 0.13 0.20 -0.04 2.71 3.04 1i6aA1 ASP 294 HB3 0.01 0.17 0.19 -0.04 2.70 3.03 1i6aA1 GLY 295 H 0.06 0.06 0.27 -0.55 8.43 8.27 1i6aA1 GLY 295 HA2 0.03 -0.09 0.38 -0.51 4.01 3.82 1i6aA1 GLY 295 HA3 -0.01 0.13 0.46 -0.51 4.01 4.09 1i6aA1 HIS 296 H -0.06 0.61 -0.18 -0.55 8.41 8.24 1i6aA1 HIS 296 HA -0.27 0.10 0.36 -0.75 4.63 4.08 1i6aA1 HIS 296 HB2 -0.43 0.11 0.10 -0.04 3.26 3.01 1i6aA1 HIS 296 HB3 -0.84 -0.06 0.13 -0.04 3.20 2.39 1i6aA1 HIS 296 HD2 -1.99 -0.07 -0.19 -0.04 6.97 4.68 1i6aA1 HIS 296 HE1 -0.40 -0.01 0.01 -0.04 7.75 7.30 1i6aA1 PHE 297 H 0.01 0.00 -0.21 -0.55 8.34 7.59 1i6aA1 PHE 297 HA -0.11 0.29 0.89 -0.75 4.62 4.93 1i6aA1 PHE 297 HB2 0.03 -0.04 0.06 -0.04 3.15 3.16 1i6aA1 PHE 297 HB3 0.01 -0.01 0.19 -0.04 3.06 3.20 1i6aA1 PHE 297 HD2 0.05 0.01 0.03 -0.04 7.28 7.34 1i6aA1 PHE 297 HE2 0.03 -0.04 -0.08 -0.04 7.38 7.25 1i6aA1 PHE 297 HZ -0.03 -0.06 -0.04 -0.04 7.32 7.15 1i6aA1 ASP 298 H -0.02 0.43 -0.45 -0.55 8.40 7.82 1i6aA1 ASP 298 HA 0.04 0.11 0.42 -0.75 4.63 4.45 1i6aA1 ASP 298 HB2 -0.01 0.23 0.13 -0.04 2.71 3.02 1i6aA1 ASP 298 HB3 0.00 -0.02 0.08 -0.04 2.70 2.72