============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 5 1.040 -10.410 -1.745 6.564 -99.200 -91.000 TRP6 5 1.020 -9.472 -1.242 8.664 -99.200 -91.000 HIS 8 0.900 -18.770 1.652 3.326 -99.200 -91.000 TYR 9 0.840 -13.848 9.883 7.531 -99.200 -91.000 TYR 12 0.840 -3.265 7.919 4.409 -99.200 -91.000 TYR 17 0.840 7.139 10.954 6.130 -99.200 -91.000 TYR 28 0.840 1.658 12.584 -6.379 -99.200 -91.000 PHE 34 1.000 -4.286 4.536 2.087 -99.200 -91.000 TRP 37 1.040 -6.297 -0.115 -3.461 -99.200 -91.000 TRP6 37 1.020 -6.971 -2.035 -4.672 -99.200 -91.000 PHE 45 1.000 -8.961 4.015 1.632 -99.200 -91.000 PHE 59 1.000 8.488 3.830 3.889 -99.200 -91.000 HIS 64 0.900 9.058 -5.390 10.731 -99.200 -91.000 PHE 67 1.000 4.958 -12.465 16.948 -99.200 -91.000 HIS 68 0.900 4.076 -12.273 9.738 -99.200 -91.000 PHE 70 1.000 9.397 -5.849 5.659 -99.200 -91.000 HIS 79 0.900 5.322 -7.575 6.529 -99.200 -91.000 PHE 81 1.000 0.469 -7.696 10.079 -99.200 -91.000 HIS 92 0.900 4.381 -3.345 9.474 -99.200 -91.000 PHE 93 1.000 4.858 0.347 1.984 -99.200 -91.000 PHE 98 1.000 17.592 4.412 -3.774 -99.200 -91.000 TRP 99 1.040 11.236 1.683 0.003 -99.200 -91.000 TRP6 99 1.020 9.708 0.118 -0.903 -99.200 -91.000 HIS 102 0.900 9.620 10.005 -11.443 -99.200 -91.000 PHE 109 1.000 0.647 4.644 -7.922 -99.200 -91.000 HIS 114 0.900 0.641 -6.830 -3.945 -99.200 -91.000 HIS 118 0.900 -1.833 -8.606 0.305 -99.200 -91.000 HIS 124 0.900 -0.140 -12.463 -2.650 -99.200 -91.000 PHE 133 1.000 1.232 -12.681 -11.316 -99.200 -91.000 TYR 136 0.840 8.861 -3.326 -8.903 -99.200 -91.000 TYR 138 0.840 8.297 2.349 -13.303 -99.200 -91.000 PHE 144 1.000 -2.126 0.673 -10.950 -99.200 -91.000 TYR 158 0.840 -14.263 -3.121 1.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2woaB1 MET 105 HA -0.04 -0.15 0.22 -0.75 4.52 3.79 2woaB1 MET 105 HB2 -0.07 0.04 0.02 -0.04 2.15 2.10 2woaB1 MET 105 HB3 -0.05 -0.07 0.06 -0.04 2.03 1.93 2woaB1 MET 105 HG2 -0.05 -0.13 0.04 -0.04 2.63 2.45 2woaB1 MET 105 HG3 -0.06 0.12 -0.12 -0.04 2.56 2.45 2woaB1 MET 105 HE3 -0.06 -0.01 0.09 -0.04 2.10 2.07 2woaB1 GLY 106 H -0.06 0.01 0.08 -0.55 8.43 7.92 2woaB1 GLY 106 HA2 -0.06 -0.00 0.47 -0.51 4.01 3.91 2woaB1 GLY 106 HA3 -0.07 0.00 0.37 -0.51 4.01 3.80 2woaB1 PRO 107 HA -0.11 0.00 0.40 -0.51 4.44 4.23 2woaB1 PRO 107 HB2 -0.21 0.23 -0.02 -0.04 2.28 2.25 2woaB1 PRO 107 HB3 -0.13 -0.07 0.13 -0.04 2.02 1.91 2woaB1 PRO 107 HG2 -0.12 0.02 0.09 -0.04 2.03 1.97 2woaB1 PRO 107 HG3 -0.10 -0.04 0.08 -0.04 2.03 1.93 2woaB1 PRO 107 HD2 -0.08 0.05 0.23 -0.04 3.68 3.84 2woaB1 PRO 107 HD3 -0.08 0.06 0.21 -0.04 3.65 3.81 2woaB1 VAL 108 H -0.12 0.12 0.19 -0.55 8.24 7.88 2woaB1 VAL 108 HA -0.08 0.25 0.72 -0.75 4.13 4.26 2woaB1 VAL 108 HB -0.14 0.04 0.07 -0.04 2.12 2.04 2woaB1 VAL 108 HG13 -0.26 0.08 -0.11 -0.04 0.97 0.64 2woaB1 VAL 108 HG23 -0.04 -0.03 -0.16 -0.04 0.95 0.69 2woaB1 TRP 109 H 0.54 0.24 0.11 -0.55 7.97 8.31 2woaB1 TRP 109 HA 0.12 -0.02 0.71 -0.75 4.62 4.67 2woaB1 TRP 109 HB2 0.20 0.05 0.12 -0.04 3.23 3.56 2woaB1 TRP 109 HB3 0.12 0.04 0.04 -0.04 3.23 3.39 2woaB1 TRP 109 HD1 0.17 0.05 0.09 -0.04 7.22 7.48 2woaB1 TRP 109 HE1 0.09 0.37 0.00 -0.04 10.20 10.62 2woaB1 TRP 109 HE3 0.07 -0.09 0.04 -0.04 7.59 7.57 2woaB1 TRP 109 HZ2 0.08 0.07 -0.04 -0.04 7.44 7.51 2woaB1 TRP 109 HZ3 0.05 -0.06 0.01 -0.04 7.13 7.09 2woaB1 TRP 109 HH2 0.06 0.34 0.00 -0.04 7.19 7.55 2woaB1 ARG 110 H 0.24 0.07 0.17 -0.55 8.46 8.37 2woaB1 ARG 110 HA 0.16 0.19 0.56 -0.75 4.34 4.49 2woaB1 ARG 110 HB2 0.10 -0.07 0.08 -0.04 1.90 1.96 2woaB1 ARG 110 HB3 0.06 -0.01 0.07 -0.04 1.80 1.88 2woaB1 ARG 110 HG2 0.05 0.09 -0.06 -0.04 1.67 1.70 2woaB1 ARG 110 HG3 0.05 0.04 0.09 -0.04 1.67 1.80 2woaB1 ARG 110 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 2woaB1 ARG 110 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 2woaB1 LYS 111 H 0.25 0.02 -0.02 -0.55 8.42 8.12 2woaB1 LYS 111 HA 0.02 0.13 0.81 -0.75 4.32 4.54 2woaB1 LYS 111 HB2 0.08 -0.05 0.07 -0.04 1.87 1.93 2woaB1 LYS 111 HB3 0.09 -0.02 0.07 -0.04 1.79 1.89 2woaB1 LYS 111 HG2 0.27 -0.10 0.10 -0.04 1.46 1.69 2woaB1 LYS 111 HG3 0.10 0.07 -0.16 -0.04 1.46 1.43 2woaB1 LYS 111 HD2 0.09 0.08 0.05 -0.04 1.69 1.88 2woaB1 LYS 111 HD3 0.13 -0.05 0.03 -0.04 1.68 1.75 2woaB1 LYS 111 HE2 0.28 -0.02 0.03 -0.04 2.99 3.24 2woaB1 LYS 111 HE3 0.00 0.02 0.06 -0.04 2.99 3.03 2woaB1 HIS 112 H 0.02 0.12 0.12 -0.55 8.41 8.13 2woaB1 HIS 112 HA -0.05 0.22 0.66 -0.75 4.63 4.70 2woaB1 HIS 112 HB2 0.01 -0.07 0.09 -0.04 3.26 3.25 2woaB1 HIS 112 HB3 -0.05 0.18 0.09 -0.04 3.20 3.37 2woaB1 HIS 112 HD2 0.13 0.08 -0.43 -0.04 6.97 6.70 2woaB1 HIS 112 HE1 0.08 -0.02 0.01 -0.04 7.75 7.77 2woaB1 TYR 113 H 0.14 0.03 -0.17 -0.55 8.29 7.74 2woaB1 TYR 113 HA -0.15 0.17 0.92 -0.75 4.56 4.75 2woaB1 TYR 113 HB2 -0.05 -0.01 0.03 -0.04 3.06 3.00 2woaB1 TYR 113 HB3 -0.05 -0.05 0.16 -0.04 2.98 3.00 2woaB1 TYR 113 HD2 -0.06 -0.00 -0.11 -0.04 7.15 6.94 2woaB1 TYR 113 HE2 -0.05 -0.02 -0.09 -0.04 6.85 6.65 2woaB1 ILE 114 H -0.49 0.88 0.35 -0.55 8.25 8.43 2woaB1 ILE 114 HA -0.26 0.06 0.81 -0.75 4.18 4.03 2woaB1 ILE 114 HB -0.47 0.12 0.06 -0.04 1.89 1.56 2woaB1 ILE 114 HG12 -0.65 -0.03 -0.14 -0.04 1.49 0.63 2woaB1 ILE 114 HG13 -0.32 -0.10 -0.60 -0.04 1.21 0.16 2woaB1 ILE 114 HG23 -0.43 -0.02 -0.13 -0.04 0.93 0.30 2woaB1 ILE 114 HD13 -0.60 0.02 -0.07 -0.04 0.88 0.19 2woaB1 THR 115 H -0.19 0.10 0.27 -0.55 8.28 7.92 2woaB1 THR 115 HA -0.21 0.20 1.22 -0.75 4.39 4.84 2woaB1 THR 115 HB -0.13 0.12 0.11 -0.04 4.32 4.39 2woaB1 THR 115 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.06 2woaB1 TYR 116 H -0.37 0.69 0.33 -0.55 8.29 8.40 2woaB1 TYR 116 HA -0.07 0.24 0.79 -0.75 4.56 4.77 2woaB1 TYR 116 HB2 0.03 0.08 0.11 -0.04 3.06 3.24 2woaB1 TYR 116 HB3 -0.34 0.02 -0.12 -0.04 2.98 2.50 2woaB1 TYR 116 HD2 -0.33 -0.01 -0.31 -0.04 7.15 6.46 2woaB1 TYR 116 HE2 -0.10 0.02 -0.25 -0.04 6.85 6.47 2woaB1 ARG 117 H 0.17 0.61 0.38 -0.55 8.46 9.07 2woaB1 ARG 117 HA -0.07 0.19 0.89 -0.75 4.34 4.59 2woaB1 ARG 117 HB2 -0.03 0.05 -0.23 -0.04 1.90 1.65 2woaB1 ARG 117 HB3 0.03 -0.08 -0.05 -0.04 1.80 1.66 2woaB1 ARG 117 HG2 0.02 -0.07 -0.44 -0.04 1.67 1.14 2woaB1 ARG 117 HG3 -0.00 0.11 0.07 -0.04 1.67 1.81 2woaB1 ARG 117 HD2 -0.00 -0.02 -0.43 -0.04 3.22 2.73 2woaB1 ARG 117 HD3 0.02 -0.05 -0.19 -0.04 3.22 2.96 2woaB1 ILE 118 H 0.02 0.22 0.12 -0.55 8.25 8.07 2woaB1 ILE 118 HA 0.00 0.12 0.91 -0.75 4.18 4.46 2woaB1 ILE 118 HB -0.12 -0.00 0.14 -0.04 1.89 1.86 2woaB1 ILE 118 HG12 0.10 0.04 -0.08 -0.04 1.49 1.50 2woaB1 ILE 118 HG13 0.17 -0.04 -0.10 -0.04 1.21 1.21 2woaB1 ILE 118 HG23 -0.57 -0.02 -0.12 -0.04 0.93 0.18 2woaB1 ILE 118 HD13 0.14 -0.01 -0.07 -0.04 0.88 0.89 2woaB1 ASN 119 H 0.01 0.62 0.34 -0.55 8.53 8.95 2woaB1 ASN 119 HA 0.02 0.04 0.42 -0.75 4.76 4.49 2woaB1 ASN 119 HB2 0.04 -0.02 0.06 -0.04 2.88 2.91 2woaB1 ASN 119 HB3 0.02 0.04 0.21 -0.04 2.79 3.02 2woaB1 ASN 119 HD21 0.03 -0.02 -0.08 -0.04 7.03 6.91 2woaB1 ASN 119 HD22 0.02 -0.05 -0.11 -0.04 7.74 7.55 2woaB1 ASN 120 H -0.03 0.30 0.08 -0.55 8.53 8.32 2woaB1 ASN 120 HA 0.06 0.12 0.48 -0.75 4.76 4.68 2woaB1 ASN 120 HB2 0.08 -0.01 0.14 -0.04 2.88 3.04 2woaB1 ASN 120 HB3 0.05 0.15 -0.07 -0.04 2.79 2.88 2woaB1 ASN 120 HD21 0.13 0.38 0.06 -0.04 7.03 7.56 2woaB1 ASN 120 HD22 0.08 0.01 -0.07 -0.04 7.74 7.73 2woaB1 TYR 121 H 0.18 0.21 0.13 -0.55 8.29 8.26 2woaB1 TYR 121 HA -0.14 0.09 0.85 -0.75 4.56 4.61 2woaB1 TYR 121 HB2 -0.06 -0.00 0.10 -0.04 3.06 3.06 2woaB1 TYR 121 HB3 -0.14 0.13 -0.01 -0.04 2.98 2.92 2woaB1 TYR 121 HD2 -0.03 -0.01 -0.02 -0.04 7.15 7.05 2woaB1 TYR 121 HE2 0.02 0.03 -0.03 -0.04 6.85 6.83 2woaB1 THR 122 H -1.10 0.09 0.13 -0.55 8.28 6.85 2woaB1 THR 122 HA -0.26 0.17 0.57 -0.75 4.39 4.11 2woaB1 THR 122 HB -1.16 0.08 0.12 -0.04 4.32 3.31 2woaB1 THR 122 HG23 -0.73 -0.02 0.03 -0.04 1.22 0.46 2woaB1 PRO 123 HA -0.03 0.17 0.66 -0.51 4.44 4.73 2woaB1 PRO 123 HB2 0.02 0.02 0.09 -0.04 2.28 2.37 2woaB1 PRO 123 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2woaB1 PRO 123 HG2 0.04 0.04 0.03 -0.04 2.03 2.10 2woaB1 PRO 123 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2woaB1 PRO 123 HD2 -0.00 0.07 0.26 -0.04 3.68 3.96 2woaB1 PRO 123 HD3 -0.01 0.21 0.20 -0.04 3.65 4.02 2woaB1 ASP 124 H -0.07 0.02 -0.33 -0.55 8.40 7.48 2woaB1 ASP 124 HA -0.00 0.13 0.41 -0.75 4.63 4.41 2woaB1 ASP 124 HB2 -0.14 -0.05 0.01 -0.04 2.71 2.49 2woaB1 ASP 124 HB3 -0.69 0.08 0.11 -0.04 2.70 2.15 2woaB1 MET 125 H -0.10 0.30 -0.38 -0.55 8.47 7.75 2woaB1 MET 125 HA -0.06 0.18 0.91 -0.75 4.52 4.79 2woaB1 MET 125 HB2 -0.08 0.01 -0.14 -0.04 2.15 1.89 2woaB1 MET 125 HB3 -0.04 -0.11 -0.04 -0.04 2.03 1.80 2woaB1 MET 125 HG2 -0.09 0.00 -0.26 -0.04 2.63 2.24 2woaB1 MET 125 HG3 -0.10 -0.01 -0.59 -0.04 2.56 1.82 2woaB1 MET 125 HE3 0.01 -0.01 -0.34 -0.04 2.10 1.72 2woaB1 ASN 126 H -0.03 0.08 0.12 -0.55 8.53 8.15 2woaB1 ASN 126 HA -0.05 0.17 0.47 -0.75 4.76 4.59 2woaB1 ASN 126 HB2 -0.03 -0.10 0.13 -0.04 2.88 2.84 2woaB1 ASN 126 HB3 -0.04 -0.06 0.12 -0.04 2.79 2.77 2woaB1 ASN 126 HD21 -0.01 0.08 0.04 -0.04 7.03 7.09 2woaB1 ASN 126 HD22 -0.02 -0.05 0.05 -0.04 7.74 7.68 2woaB1 ARG 127 H -0.12 0.21 0.20 -0.55 8.46 8.20 2woaB1 ARG 127 HA -0.14 0.14 0.49 -0.75 4.34 4.07 2woaB1 ARG 127 HB2 -0.25 -0.01 0.13 -0.04 1.90 1.73 2woaB1 ARG 127 HB3 -0.59 0.04 0.03 -0.04 1.80 1.25 2woaB1 ARG 127 HG2 -0.60 0.04 0.06 -0.04 1.67 1.13 2woaB1 ARG 127 HG3 -0.28 0.02 0.11 -0.04 1.67 1.47 2woaB1 ARG 127 HD2 -0.40 0.01 0.03 -0.04 3.22 2.82 2woaB1 ARG 127 HD3 -1.39 0.01 0.01 -0.04 3.22 1.81 2woaB1 GLU 128 H -0.06 0.10 -0.12 -0.55 8.60 7.98 2woaB1 GLU 128 HA 0.02 0.14 0.43 -0.75 4.29 4.13 2woaB1 GLU 128 HB2 0.00 0.07 0.06 -0.04 2.09 2.19 2woaB1 GLU 128 HB3 -0.02 0.05 0.08 -0.04 1.99 2.05 2woaB1 GLU 128 HG2 -0.03 -0.02 -0.13 -0.04 2.34 2.12 2woaB1 GLU 128 HG3 -0.03 0.08 -0.03 -0.04 2.34 2.32 2woaB1 ASP 129 H -0.00 0.10 -0.39 -0.55 8.40 7.56 2woaB1 ASP 129 HA 0.04 0.11 0.56 -0.75 4.63 4.59 2woaB1 ASP 129 HB2 -0.01 0.10 0.05 -0.04 2.71 2.81 2woaB1 ASP 129 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.62 2woaB1 VAL 130 H 0.05 0.48 -0.15 -0.55 8.24 8.08 2woaB1 VAL 130 HA 0.03 0.01 0.45 -0.75 4.13 3.87 2woaB1 VAL 130 HB 0.27 0.11 0.15 -0.04 2.12 2.60 2woaB1 VAL 130 HG13 0.06 0.00 -0.16 -0.04 0.97 0.83 2woaB1 VAL 130 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.81 2woaB1 ASP 131 H 0.17 0.58 -0.09 -0.55 8.40 8.52 2woaB1 ASP 131 HA 0.18 0.03 0.37 -0.75 4.63 4.45 2woaB1 ASP 131 HB2 0.13 0.06 0.14 -0.04 2.71 3.00 2woaB1 ASP 131 HB3 0.15 0.00 -0.05 -0.04 2.70 2.75 2woaB1 TYR 132 H 0.20 0.36 -0.31 -0.55 8.29 7.99 2woaB1 TYR 132 HA 0.04 0.05 0.49 -0.75 4.56 4.38 2woaB1 TYR 132 HB2 0.01 0.08 0.14 -0.04 3.06 3.24 2woaB1 TYR 132 HB3 -0.01 0.00 0.19 -0.04 2.98 3.12 2woaB1 TYR 132 HD2 -0.04 0.01 -0.06 -0.04 7.15 7.02 2woaB1 TYR 132 HE2 -0.09 0.00 -0.02 -0.04 6.85 6.70 2woaB1 ALA 133 H 0.15 0.59 -0.07 -0.55 8.40 8.52 2woaB1 ALA 133 HA 0.05 -0.01 0.42 -0.75 4.34 4.04 2woaB1 ALA 133 HB3 0.08 -0.01 0.10 -0.04 1.41 1.54 2woaB1 ILE 134 H 0.02 0.53 -0.20 -0.55 8.25 8.04 2woaB1 ILE 134 HA -0.14 0.03 0.36 -0.75 4.18 3.68 2woaB1 ILE 134 HB 0.08 0.07 0.06 -0.04 1.89 2.05 2woaB1 ILE 134 HG12 -0.06 0.16 0.02 -0.04 1.49 1.57 2woaB1 ILE 134 HG13 -0.05 -0.04 -0.08 -0.04 1.21 1.01 2woaB1 ILE 134 HG23 -0.08 -0.00 -0.19 -0.04 0.93 0.62 2woaB1 ILE 134 HD13 -0.32 -0.01 -0.11 -0.04 0.88 0.40 2woaB1 ARG 135 H 0.06 0.57 -0.08 -0.55 8.46 8.46 2woaB1 ARG 135 HA 0.16 0.02 0.42 -0.75 4.34 4.19 2woaB1 ARG 135 HB2 0.12 0.06 0.15 -0.04 1.90 2.19 2woaB1 ARG 135 HB3 -0.06 0.02 0.18 -0.04 1.80 1.90 2woaB1 ARG 135 HG2 0.03 -0.01 -0.13 -0.04 1.67 1.53 2woaB1 ARG 135 HG3 0.13 -0.00 0.05 -0.04 1.67 1.81 2woaB1 ARG 135 HD2 0.06 0.01 -0.00 -0.04 3.22 3.24 2woaB1 ARG 135 HD3 0.08 -0.02 -0.00 -0.04 3.22 3.24 2woaB1 LYS 136 H -0.21 0.70 -0.09 -0.55 8.42 8.27 2woaB1 LYS 136 HA -0.09 0.02 0.40 -0.75 4.32 3.89 2woaB1 LYS 136 HB2 -0.24 0.05 0.07 -0.04 1.87 1.71 2woaB1 LYS 136 HB3 -0.26 -0.03 0.00 -0.04 1.79 1.46 2woaB1 LYS 136 HG2 -0.96 0.14 0.09 -0.04 1.46 0.68 2woaB1 LYS 136 HG3 -1.02 -0.10 -0.02 -0.04 1.46 0.28 2woaB1 LYS 136 HD2 -0.23 0.01 -0.00 -0.04 1.69 1.42 2woaB1 LYS 136 HD3 -0.43 -0.03 -0.01 -0.04 1.68 1.17 2woaB1 LYS 136 HE2 -0.21 -0.06 -0.03 -0.04 2.99 2.65 2woaB1 LYS 136 HE3 -0.23 0.03 -0.01 -0.04 2.99 2.73 2woaB1 ALA 137 H 0.03 0.47 -0.21 -0.55 8.40 8.14 2woaB1 ALA 137 HA -0.13 0.00 0.50 -0.75 4.34 3.96 2woaB1 ALA 137 HB3 -0.26 0.03 -0.05 -0.04 1.41 1.08 2woaB1 PHE 138 H -0.09 0.54 -0.13 -0.55 8.34 8.11 2woaB1 PHE 138 HA -0.21 0.06 0.46 -0.75 4.62 4.18 2woaB1 PHE 138 HB2 -0.20 0.15 0.12 -0.04 3.15 3.18 2woaB1 PHE 138 HB3 -0.22 -0.03 -0.05 -0.04 3.06 2.72 2woaB1 PHE 138 HD2 -1.43 0.04 -0.11 -0.04 7.28 5.75 2woaB1 PHE 138 HE2 -0.93 -0.01 -0.14 -0.04 7.38 6.26 2woaB1 PHE 138 HZ -0.31 0.02 -0.13 -0.04 7.32 6.86 2woaB1 GLN 139 H 0.09 0.39 -0.22 -0.55 8.47 8.18 2woaB1 GLN 139 HA 0.15 0.02 0.36 -0.75 4.36 4.13 2woaB1 GLN 139 HB2 0.05 0.01 0.09 -0.04 2.15 2.26 2woaB1 GLN 139 HB3 0.02 0.12 0.18 -0.04 2.02 2.30 2woaB1 GLN 139 HG2 0.03 0.02 -0.18 -0.04 2.40 2.23 2woaB1 GLN 139 HG3 0.05 -0.01 0.02 -0.04 2.39 2.41 2woaB1 GLN 139 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 2woaB1 GLN 139 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 2woaB1 VAL 140 H -0.01 0.44 -0.29 -0.55 8.24 7.82 2woaB1 VAL 140 HA -0.07 -0.00 0.35 -0.75 4.13 3.66 2woaB1 VAL 140 HB -0.42 0.31 0.14 -0.04 2.12 2.10 2woaB1 VAL 140 HG13 -0.72 -0.03 -0.17 -0.04 0.97 0.01 2woaB1 VAL 140 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 2woaB1 TRP 141 H 0.09 0.34 -0.39 -0.55 7.97 7.47 2woaB1 TRP 141 HA 0.07 0.07 0.58 -0.75 4.62 4.59 2woaB1 TRP 141 HB2 0.05 0.08 0.06 -0.04 3.23 3.37 2woaB1 TRP 141 HB3 0.13 0.00 -0.03 -0.04 3.23 3.29 2woaB1 TRP 141 HD1 -0.28 0.08 -0.03 -0.04 7.22 6.95 2woaB1 TRP 141 HE1 -0.20 0.21 0.10 -0.04 10.20 10.27 2woaB1 TRP 141 HE3 0.06 0.03 -0.04 -0.04 7.59 7.60 2woaB1 TRP 141 HZ2 -0.09 0.04 -0.10 -0.04 7.44 7.25 2woaB1 TRP 141 HZ3 0.04 0.03 -0.08 -0.04 7.13 7.08 2woaB1 TRP 141 HH2 -0.01 -0.13 -0.04 -0.04 7.19 6.96 2woaB1 SER 142 H 0.37 0.57 0.06 -0.55 8.46 8.92 2woaB1 SER 142 HA 0.18 0.09 0.48 -0.75 4.49 4.48 2woaB1 SER 142 HB2 0.07 0.08 0.13 -0.04 3.95 4.19 2woaB1 SER 142 HB3 0.32 -0.09 0.05 -0.04 3.93 4.17 2woaB1 ASN 143 H 0.10 0.41 -0.40 -0.55 8.53 8.08 2woaB1 ASN 143 HA 0.04 0.06 0.45 -0.75 4.76 4.55 2woaB1 ASN 143 HB2 0.00 0.14 0.06 -0.04 2.88 3.04 2woaB1 ASN 143 HB3 0.01 -0.09 0.04 -0.04 2.79 2.70 2woaB1 ASN 143 HD21 0.02 -0.11 -0.06 -0.04 7.03 6.83 2woaB1 ASN 143 HD22 0.00 -0.03 -0.06 -0.04 7.74 7.62 2woaB1 VAL 144 H 0.11 0.36 -0.42 -0.55 8.24 7.74 2woaB1 VAL 144 HA 0.05 0.13 0.91 -0.75 4.13 4.47 2woaB1 VAL 144 HB 0.10 -0.07 0.18 -0.04 2.12 2.29 2woaB1 VAL 144 HG13 -0.01 -0.04 -0.10 -0.04 0.97 0.78 2woaB1 VAL 144 HG23 0.17 0.02 0.01 -0.04 0.95 1.11 2woaB1 THR 145 H 0.08 0.33 -0.09 -0.55 8.28 8.05 2woaB1 THR 145 HA 0.06 0.23 0.77 -0.75 4.39 4.69 2woaB1 THR 145 HB -0.14 0.01 0.15 -0.04 4.32 4.29 2woaB1 THR 145 HG23 0.16 -0.00 -0.16 -0.04 1.22 1.18 2woaB1 PRO 146 HA -0.06 0.20 0.75 -0.51 4.44 4.82 2woaB1 PRO 146 HB2 -0.13 -0.08 0.14 -0.04 2.28 2.17 2woaB1 PRO 146 HB3 -0.03 0.13 0.14 -0.04 2.02 2.21 2woaB1 PRO 146 HG2 -0.74 -0.04 -0.03 -0.04 2.03 1.19 2woaB1 PRO 146 HG3 -0.11 0.13 0.02 -0.04 2.03 2.04 2woaB1 PRO 146 HD2 -0.11 0.05 0.15 -0.04 3.68 3.73 2woaB1 PRO 146 HD3 -0.01 0.18 -0.12 -0.04 3.65 3.67 2woaB1 LEU 147 H -0.23 -0.03 -0.36 -0.55 8.37 7.21 2woaB1 LEU 147 HA -0.34 0.16 0.61 -0.75 4.35 4.03 2woaB1 LEU 147 HB2 -0.36 -0.04 -0.04 -0.04 1.64 1.16 2woaB1 LEU 147 HB3 -0.92 -0.00 -0.06 -0.04 1.64 0.62 2woaB1 LEU 147 HG -0.57 -0.02 0.01 -0.04 1.64 1.03 2woaB1 LEU 147 HD13 -0.49 -0.00 -0.04 -0.04 0.93 0.36 2woaB1 LEU 147 HD23 -0.35 0.01 -0.01 -0.04 0.89 0.50 2woaB1 LYS 148 H -0.45 0.77 0.45 -0.55 8.42 8.63 2woaB1 LYS 148 HA -0.33 0.17 0.95 -0.75 4.32 4.36 2woaB1 LYS 148 HB2 -0.31 -0.12 0.15 -0.04 1.87 1.55 2woaB1 LYS 148 HB3 -0.22 -0.06 0.01 -0.04 1.79 1.47 2woaB1 LYS 148 HG2 -0.05 0.13 -0.11 -0.04 1.46 1.39 2woaB1 LYS 148 HG3 0.05 -0.09 -0.05 -0.04 1.46 1.33 2woaB1 LYS 148 HD2 -0.04 -0.11 -0.03 -0.04 1.69 1.47 2woaB1 LYS 148 HD3 -0.12 0.26 -0.25 -0.04 1.68 1.52 2woaB1 LYS 148 HE2 -0.03 0.25 -0.19 -0.04 2.99 2.98 2woaB1 LYS 148 HE3 0.01 -0.12 -0.06 -0.04 2.99 2.78 2woaB1 PHE 149 H -0.14 0.20 0.11 -0.55 8.34 7.96 2woaB1 PHE 149 HA -0.35 0.43 1.05 -0.75 4.62 5.00 2woaB1 PHE 149 HB2 -0.18 -0.04 0.04 -0.04 3.15 2.93 2woaB1 PHE 149 HB3 -0.71 -0.04 -0.12 -0.04 3.06 2.15 2woaB1 PHE 149 HD2 -0.17 -0.01 -0.17 -0.04 7.28 6.89 2woaB1 PHE 149 HE2 -0.04 0.02 -0.19 -0.04 7.38 7.13 2woaB1 PHE 149 HZ -0.05 0.05 -0.15 -0.04 7.32 7.13 2woaB1 SER 150 H -0.24 0.58 0.36 -0.55 8.46 8.62 2woaB1 SER 150 HA -0.13 0.15 1.01 -0.75 4.49 4.77 2woaB1 SER 150 HB2 -0.27 -0.01 0.04 -0.04 3.95 3.66 2woaB1 SER 150 HB3 -0.14 0.04 -0.06 -0.04 3.93 3.72 2woaB1 LYS 151 H -0.25 0.14 0.17 -0.55 8.42 7.92 2woaB1 LYS 151 HA -1.10 0.21 0.69 -0.75 4.32 3.37 2woaB1 LYS 151 HB2 -0.51 -0.01 0.06 -0.04 1.87 1.37 2woaB1 LYS 151 HB3 -0.19 -0.03 0.15 -0.04 1.79 1.67 2woaB1 LYS 151 HG2 -0.15 -0.03 -0.30 -0.04 1.46 0.95 2woaB1 LYS 151 HG3 -0.33 0.06 -0.02 -0.04 1.46 1.13 2woaB1 LYS 151 HD2 0.09 -0.00 -0.03 -0.04 1.69 1.71 2woaB1 LYS 151 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2woaB1 LYS 151 HE2 0.08 -0.02 -0.03 -0.04 2.99 2.98 2woaB1 LYS 151 HE3 0.14 -0.06 -0.03 -0.04 2.99 3.00 2woaB1 ILE 152 H -0.31 0.76 0.46 -0.55 8.25 8.61 2woaB1 ILE 152 HA -0.09 0.11 0.89 -0.75 4.18 4.33 2woaB1 ILE 152 HB -0.05 -0.04 0.09 -0.04 1.89 1.85 2woaB1 ILE 152 HG12 -0.12 0.08 -0.05 -0.04 1.49 1.35 2woaB1 ILE 152 HG13 -0.06 -0.01 -0.35 -0.04 1.21 0.74 2woaB1 ILE 152 HG23 -0.08 0.01 -0.18 -0.04 0.93 0.64 2woaB1 ILE 152 HD13 -0.03 0.02 -0.34 -0.04 0.88 0.50 2woaB1 ASN 153 H -0.03 0.07 0.18 -0.55 8.53 8.20 2woaB1 ASN 153 HA -0.01 0.20 0.88 -0.75 4.76 5.08 2woaB1 ASN 153 HB2 -0.00 -0.01 0.04 -0.04 2.88 2.86 2woaB1 ASN 153 HB3 0.02 0.01 0.09 -0.04 2.79 2.86 2woaB1 ASN 153 HD21 0.00 -0.00 -0.07 -0.04 7.03 6.93 2woaB1 ASN 153 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 2woaB1 THR 154 H -0.01 0.09 0.15 -0.55 8.28 7.95 2woaB1 THR 154 HA 0.01 0.22 0.79 -0.75 4.39 4.65 2woaB1 THR 154 HB 0.01 -0.02 0.10 -0.04 4.32 4.36 2woaB1 THR 154 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 2woaB1 GLY 155 H 0.01 0.09 0.08 -0.55 8.43 8.07 2woaB1 GLY 155 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 2woaB1 GLY 155 HA3 0.01 0.14 0.45 -0.51 4.01 4.09 2woaB1 MET 156 H 0.02 0.13 0.11 -0.55 8.47 8.18 2woaB1 MET 156 HA 0.03 0.10 0.58 -0.75 4.52 4.47 2woaB1 MET 156 HB2 0.03 -0.08 0.07 -0.04 2.15 2.13 2woaB1 MET 156 HB3 0.03 0.01 0.04 -0.04 2.03 2.08 2woaB1 MET 156 HG2 0.05 0.17 -0.10 -0.04 2.63 2.71 2woaB1 MET 156 HG3 0.04 -0.01 -0.00 -0.04 2.56 2.54 2woaB1 MET 156 HE3 0.02 -0.02 -0.01 -0.04 2.10 2.06 2woaB1 ALA 157 H 0.03 0.13 0.01 -0.55 8.40 8.03 2woaB1 ALA 157 HA -0.00 0.12 0.57 -0.75 4.34 4.27 2woaB1 ALA 157 HB3 0.01 0.01 -0.36 -0.04 1.41 1.04 2woaB1 ASP 158 H -0.03 0.08 0.14 -0.55 8.40 8.04 2woaB1 ASP 158 HA 0.14 0.08 0.59 -0.75 4.63 4.69 2woaB1 ASP 158 HB2 -0.30 0.09 0.28 -0.04 2.71 2.74 2woaB1 ASP 158 HB3 -0.50 0.08 0.09 -0.04 2.70 2.33 2woaB1 ILE 159 H 0.03 0.43 0.13 -0.55 8.25 8.28 2woaB1 ILE 159 HA 0.20 0.27 0.72 -0.75 4.18 4.61 2woaB1 ILE 159 HB 0.14 -0.07 0.11 -0.04 1.89 2.02 2woaB1 ILE 159 HG12 0.29 0.27 -0.06 -0.04 1.49 1.95 2woaB1 ILE 159 HG13 0.02 -0.08 -0.37 -0.04 1.21 0.75 2woaB1 ILE 159 HG23 0.26 0.01 -0.23 -0.04 0.93 0.93 2woaB1 ILE 159 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.78 2woaB1 LEU 160 H 0.16 0.29 0.03 -0.55 8.37 8.30 2woaB1 LEU 160 HA 0.12 0.18 0.93 -0.75 4.35 4.82 2woaB1 LEU 160 HB2 0.10 0.06 -0.01 -0.04 1.64 1.75 2woaB1 LEU 160 HB3 0.15 -0.03 0.07 -0.04 1.64 1.79 2woaB1 LEU 160 HG 0.08 -0.00 -0.17 -0.04 1.64 1.50 2woaB1 LEU 160 HD13 0.06 0.02 -0.05 -0.04 0.93 0.91 2woaB1 LEU 160 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.85 2woaB1 VAL 161 H 0.12 0.70 0.43 -0.55 8.24 8.95 2woaB1 VAL 161 HA 0.14 0.28 0.94 -0.75 4.13 4.74 2woaB1 VAL 161 HB 0.06 -0.09 0.20 -0.04 2.12 2.25 2woaB1 VAL 161 HG13 -0.13 -0.01 -0.12 -0.04 0.97 0.66 2woaB1 VAL 161 HG23 0.14 0.02 -0.11 -0.04 0.95 0.96 2woaB1 VAL 162 H 0.08 0.75 0.41 -0.55 8.24 8.93 2woaB1 VAL 162 HA -0.03 0.07 1.02 -0.75 4.13 4.44 2woaB1 VAL 162 HB -0.20 0.04 0.01 -0.04 2.12 1.93 2woaB1 VAL 162 HG13 -0.19 -0.02 -0.30 -0.04 0.97 0.42 2woaB1 VAL 162 HG23 0.02 0.00 -0.29 -0.04 0.95 0.65 2woaB1 PHE 163 H 0.13 0.20 0.12 -0.55 8.34 8.23 2woaB1 PHE 163 HA -0.00 0.26 1.03 -0.75 4.62 5.15 2woaB1 PHE 163 HB2 -0.06 -0.01 -0.06 -0.04 3.15 2.98 2woaB1 PHE 163 HB3 -0.03 0.01 -0.01 -0.04 3.06 2.99 2woaB1 PHE 163 HD2 -0.28 0.21 -0.05 -0.04 7.28 7.12 2woaB1 PHE 163 HE2 -1.10 0.02 -0.04 -0.04 7.38 6.22 2woaB1 PHE 163 HZ -0.78 -0.02 -0.05 -0.04 7.32 6.44 2woaB1 ALA 164 H 0.10 0.70 0.32 -0.55 8.40 8.98 2woaB1 ALA 164 HA 0.06 0.12 0.62 -0.75 4.34 4.39 2woaB1 ALA 164 HB3 -0.25 0.04 -0.13 -0.04 1.41 1.03 2woaB1 ARG 165 H 0.10 0.28 0.13 -0.55 8.46 8.42 2woaB1 ARG 165 HA 0.22 0.07 0.93 -0.75 4.34 4.81 2woaB1 ARG 165 HB2 0.12 -0.02 0.06 -0.04 1.90 2.02 2woaB1 ARG 165 HB3 0.12 -0.04 -0.05 -0.04 1.80 1.78 2woaB1 ARG 165 HG2 0.09 0.01 -0.00 -0.04 1.67 1.73 2woaB1 ARG 165 HG3 0.10 0.05 -0.12 -0.04 1.67 1.66 2woaB1 ARG 165 HD2 0.07 0.04 -0.05 -0.04 3.22 3.24 2woaB1 ARG 165 HD3 0.08 0.00 -0.07 -0.04 3.22 3.19 2woaB1 GLY 166 H 0.24 0.01 0.04 -0.55 8.43 8.18 2woaB1 GLY 166 HA2 0.19 0.26 0.26 -0.51 4.01 4.22 2woaB1 GLY 166 HA3 0.14 0.03 0.31 -0.51 4.01 3.98 2woaB1 ALA 167 H 0.11 0.14 0.19 -0.55 8.40 8.29 2woaB1 ALA 167 HA 0.05 -0.05 0.57 -0.75 4.34 4.15 2woaB1 ALA 167 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 2woaB1 HIS 168 H -0.29 -0.02 0.08 -0.55 8.41 7.63 2woaB1 HIS 168 HA -0.00 0.26 0.82 -0.75 4.63 4.96 2woaB1 HIS 168 HB2 -0.00 0.02 0.12 -0.04 3.26 3.35 2woaB1 HIS 168 HB3 0.04 0.16 -0.29 -0.04 3.20 3.07 2woaB1 HIS 168 HD2 -0.05 0.03 -0.14 -0.04 6.97 6.77 2woaB1 HIS 168 HE1 -0.72 0.18 -0.13 -0.04 7.75 7.04 2woaB1 GLY 169 H -0.21 -0.01 0.03 -0.55 8.43 7.69 2woaB1 GLY 169 HA2 -0.22 0.04 0.26 -0.51 4.01 3.58 2woaB1 GLY 169 HA3 -0.13 0.26 0.45 -0.51 4.01 4.08 2woaB1 ASP 170 H -0.40 -0.04 -0.16 -0.55 8.40 7.24 2woaB1 ASP 170 HA -0.41 0.37 1.04 -0.75 4.63 4.87 2woaB1 ASP 170 HB2 0.14 0.07 0.08 -0.04 2.71 2.97 2woaB1 ASP 170 HB3 0.02 0.08 -0.17 -0.04 2.70 2.59 2woaB1 PHE 171 H -0.48 -0.02 -0.14 -0.55 8.34 7.15 2woaB1 PHE 171 HA -0.14 -0.02 0.27 -0.75 4.62 3.97 2woaB1 PHE 171 HB2 -0.20 0.26 0.17 -0.04 3.15 3.35 2woaB1 PHE 171 HB3 -0.22 -0.01 0.15 -0.04 3.06 2.93 2woaB1 PHE 171 HD2 -0.04 0.06 -0.11 -0.04 7.28 7.15 2woaB1 PHE 171 HE2 -0.03 0.00 -0.05 -0.04 7.38 7.26 2woaB1 PHE 171 HZ -0.03 0.00 -0.04 -0.04 7.32 7.21 2woaB1 HIS 172 H -0.09 -0.07 -0.60 -0.55 8.41 7.10 2woaB1 HIS 172 HA -0.04 0.23 0.77 -0.75 4.63 4.84 2woaB1 HIS 172 HB2 -0.32 -0.04 -0.08 -0.04 3.26 2.78 2woaB1 HIS 172 HB3 -0.35 0.03 -0.01 -0.04 3.20 2.84 2woaB1 HIS 172 HD2 -0.13 -0.01 -0.04 -0.04 6.97 6.74 2woaB1 HIS 172 HE1 0.08 -0.00 -0.05 -0.04 7.75 7.73 2woaB1 ALA 173 H -0.02 0.14 -0.20 -0.55 8.40 7.77 2woaB1 ALA 173 HA 0.02 0.03 0.31 -0.75 4.34 3.94 2woaB1 ALA 173 HB3 0.05 -0.02 -0.08 -0.04 1.41 1.32 2woaB1 PHE 174 H 0.24 0.54 0.11 -0.55 8.34 8.67 2woaB1 PHE 174 HA 0.15 0.19 0.57 -0.75 4.62 4.78 2woaB1 PHE 174 HB2 0.11 -0.13 0.05 -0.04 3.15 3.14 2woaB1 PHE 174 HB3 0.08 -0.07 0.12 -0.04 3.06 3.16 2woaB1 PHE 174 HD2 -0.02 0.01 -0.22 -0.04 7.28 7.01 2woaB1 PHE 174 HE2 -0.33 -0.01 -0.40 -0.04 7.38 6.59 2woaB1 PHE 174 HZ -0.54 0.08 -0.36 -0.04 7.32 6.46 2woaB1 ASP 175 H 0.26 0.27 0.10 -0.55 8.40 8.48 2woaB1 ASP 175 HA 0.12 0.17 0.74 -0.75 4.63 4.91 2woaB1 ASP 175 HB2 0.08 -0.00 0.12 -0.04 2.71 2.87 2woaB1 ASP 175 HB3 0.12 0.03 -0.07 -0.04 2.70 2.74 2woaB1 GLY 176 H 0.12 -0.11 -0.08 -0.55 8.43 7.82 2woaB1 GLY 176 HA2 0.05 -0.08 0.31 -0.51 4.01 3.78 2woaB1 GLY 176 HA3 0.04 0.14 0.48 -0.51 4.01 4.16 2woaB1 LYS 177 H -0.00 0.06 0.13 -0.55 8.42 8.06 2woaB1 LYS 177 HA -0.06 0.03 0.17 -0.75 4.32 3.70 2woaB1 LYS 177 HB2 -0.03 0.02 0.15 -0.04 1.87 1.96 2woaB1 LYS 177 HB3 -0.04 -0.03 0.08 -0.04 1.79 1.76 2woaB1 LYS 177 HG2 -0.09 -0.04 -0.04 -0.04 1.46 1.25 2woaB1 LYS 177 HG3 -0.10 0.13 0.11 -0.04 1.46 1.56 2woaB1 LYS 177 HD2 -0.07 0.03 0.04 -0.04 1.69 1.65 2woaB1 LYS 177 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.55 2woaB1 LYS 177 HE2 -0.10 -0.01 -0.00 -0.04 2.99 2.83 2woaB1 LYS 177 HE3 -0.10 -0.07 0.05 -0.04 2.99 2.83 2woaB1 GLY 178 H -0.10 0.02 0.08 -0.55 8.43 7.88 2woaB1 GLY 178 HA2 -0.09 -0.02 0.28 -0.51 4.01 3.68 2woaB1 GLY 178 HA3 -0.05 0.07 0.58 -0.51 4.01 4.11 2woaB1 GLY 179 H -0.02 0.05 0.10 -0.55 8.43 8.01 2woaB1 GLY 179 HA2 0.01 -0.01 0.31 -0.51 4.01 3.82 2woaB1 GLY 179 HA3 0.03 0.05 0.48 -0.51 4.01 4.06 2woaB1 ILE 180 H 0.07 0.08 0.17 -0.55 8.25 8.03 2woaB1 ILE 180 HA 0.06 0.04 0.54 -0.75 4.18 4.07 2woaB1 ILE 180 HB 0.22 -0.05 0.12 -0.04 1.89 2.14 2woaB1 ILE 180 HG12 0.10 0.06 0.04 -0.04 1.49 1.65 2woaB1 ILE 180 HG13 0.09 -0.10 0.08 -0.04 1.21 1.24 2woaB1 ILE 180 HG23 0.24 -0.00 -0.06 -0.04 0.93 1.07 2woaB1 ILE 180 HD13 0.14 0.01 0.00 -0.04 0.88 0.99 2woaB1 LEU 181 H 0.05 0.15 0.23 -0.55 8.37 8.25 2woaB1 LEU 181 HA -0.06 0.16 0.70 -0.75 4.35 4.40 2woaB1 LEU 181 HB2 0.14 0.04 0.06 -0.04 1.64 1.84 2woaB1 LEU 181 HB3 0.13 -0.07 0.05 -0.04 1.64 1.71 2woaB1 LEU 181 HG -0.00 0.12 0.04 -0.04 1.64 1.75 2woaB1 LEU 181 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 2woaB1 LEU 181 HD23 -0.19 -0.00 -0.10 -0.04 0.89 0.55 2woaB1 ALA 182 H 0.08 0.29 0.18 -0.55 8.40 8.40 2woaB1 ALA 182 HA -0.18 0.04 0.71 -0.75 4.34 4.16 2woaB1 ALA 182 HB3 -0.18 0.05 -0.06 -0.04 1.41 1.17 2woaB1 HIS 183 H -0.11 0.64 0.37 -0.55 8.41 8.76 2woaB1 HIS 183 HA -0.04 0.11 0.42 -0.75 4.63 4.37 2woaB1 HIS 183 HB2 -0.30 0.04 0.10 -0.04 3.26 3.06 2woaB1 HIS 183 HB3 -0.01 0.08 0.05 -0.04 3.20 3.28 2woaB1 HIS 183 HD2 -0.02 0.01 -0.19 -0.04 6.97 6.72 2woaB1 HIS 183 HE1 0.28 -0.07 -0.15 -0.04 7.75 7.76 2woaB1 ALA 184 H -0.23 0.28 0.18 -0.55 8.40 8.08 2woaB1 ALA 184 HA -0.15 0.23 0.90 -0.75 4.34 4.56 2woaB1 ALA 184 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.29 2woaB1 PHE 185 H 0.12 0.50 0.13 -0.55 8.34 8.53 2woaB1 PHE 185 HA -0.18 0.07 0.78 -0.75 4.62 4.54 2woaB1 PHE 185 HB2 -0.09 0.11 0.10 -0.04 3.15 3.23 2woaB1 PHE 185 HB3 -0.11 -0.00 -0.01 -0.04 3.06 2.90 2woaB1 PHE 185 HD2 -0.21 0.09 -0.03 -0.04 7.28 7.09 2woaB1 PHE 185 HE2 -0.28 -0.02 -0.10 -0.04 7.38 6.94 2woaB1 PHE 185 HZ -0.15 -0.04 -0.08 -0.04 7.32 7.02 2woaB1 GLY 186 H -0.01 0.01 0.10 -0.55 8.43 7.98 2woaB1 GLY 186 HA2 -0.03 0.39 0.33 -0.51 4.01 4.18 2woaB1 GLY 186 HA3 -0.08 0.00 0.30 -0.51 4.01 3.73 2woaB1 PRO 187 HA -1.08 0.07 0.37 -0.51 4.44 3.29 2woaB1 PRO 187 HB2 -0.65 -0.05 -0.44 -0.04 2.28 1.10 2woaB1 PRO 187 HB3 -2.09 -0.05 -0.20 -0.04 2.02 -0.36 2woaB1 PRO 187 HG2 -0.21 0.28 -0.29 -0.04 2.03 1.78 2woaB1 PRO 187 HG3 -0.17 0.04 -0.17 -0.04 2.03 1.68 2woaB1 PRO 187 HD2 -0.14 0.08 0.07 -0.04 3.68 3.65 2woaB1 PRO 187 HD3 -0.04 0.21 -0.21 -0.04 3.65 3.57 2woaB1 GLY 188 H -0.99 0.40 0.13 -0.55 8.43 7.43 2woaB1 GLY 188 HA2 -0.30 -0.02 0.28 -0.51 4.01 3.46 2woaB1 GLY 188 HA3 -0.22 0.07 0.51 -0.51 4.01 3.86 2woaB1 SER 189 H -0.07 0.06 0.15 -0.55 8.46 8.05 2woaB1 SER 189 HA 0.08 0.25 0.66 -0.75 4.49 4.73 2woaB1 SER 189 HB2 0.03 -0.07 0.15 -0.04 3.95 4.01 2woaB1 SER 189 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 2woaB1 GLY 190 H 0.04 0.10 0.17 -0.55 8.43 8.19 2woaB1 GLY 190 HA2 0.01 0.01 0.35 -0.51 4.01 3.88 2woaB1 GLY 190 HA3 -0.02 -0.04 0.50 -0.51 4.01 3.93 2woaB1 ILE 191 H -0.10 0.05 0.18 -0.55 8.25 7.83 2woaB1 ILE 191 HA -0.07 0.07 0.44 -0.75 4.18 3.87 2woaB1 ILE 191 HB -0.21 -0.05 0.12 -0.04 1.89 1.70 2woaB1 ILE 191 HG12 -0.59 0.01 0.05 -0.04 1.49 0.92 2woaB1 ILE 191 HG13 -0.07 -0.01 0.03 -0.04 1.21 1.12 2woaB1 ILE 191 HG23 -0.65 0.00 -0.09 -0.04 0.93 0.15 2woaB1 ILE 191 HD13 -0.31 -0.01 -0.05 -0.04 0.88 0.48 2woaB1 GLY 192 H -0.09 0.33 -0.47 -0.55 8.43 7.66 2woaB1 GLY 192 HA2 -0.01 -0.08 0.27 -0.51 4.01 3.68 2woaB1 GLY 192 HA3 -0.07 -0.04 -0.02 -0.51 4.01 3.38 2woaB1 GLY 193 H 0.12 0.35 -0.22 -0.55 8.43 8.14 2woaB1 GLY 193 HA2 0.34 0.13 0.37 -0.51 4.01 4.35 2woaB1 GLY 193 HA3 0.60 0.06 0.56 -0.51 4.01 4.72 2woaB1 ASP 194 H 0.15 0.55 -0.39 -0.55 8.40 8.16 2woaB1 ASP 194 HA 0.17 -0.06 0.41 -0.75 4.63 4.40 2woaB1 ASP 194 HB2 0.08 -0.01 0.14 -0.04 2.71 2.87 2woaB1 ASP 194 HB3 0.25 -0.02 0.10 -0.04 2.70 2.98 2woaB1 ALA 195 H 0.17 0.59 0.38 -0.55 8.40 9.00 2woaB1 ALA 195 HA -0.06 0.24 1.22 -0.75 4.34 4.98 2woaB1 ALA 195 HB3 -0.09 -0.01 -0.04 -0.04 1.41 1.23 2woaB1 HIS 196 H -0.08 0.85 0.42 -0.55 8.41 9.05 2woaB1 HIS 196 HA -0.04 0.23 0.99 -0.75 4.63 5.06 2woaB1 HIS 196 HB2 0.02 0.03 0.09 -0.04 3.26 3.37 2woaB1 HIS 196 HB3 0.08 -0.05 -0.09 -0.04 3.20 3.10 2woaB1 HIS 196 HD2 0.10 0.14 -0.67 -0.04 6.97 6.49 2woaB1 HIS 196 HE1 0.26 -0.03 -0.13 -0.04 7.75 7.81 2woaB1 PHE 197 H -0.04 0.70 0.45 -0.55 8.34 8.90 2woaB1 PHE 197 HA -0.21 0.16 1.10 -0.75 4.62 4.91 2woaB1 PHE 197 HB2 -1.25 -0.06 0.12 -0.04 3.15 1.91 2woaB1 PHE 197 HB3 -1.02 0.02 -0.00 -0.04 3.06 2.02 2woaB1 PHE 197 HD2 -0.75 0.07 -0.12 -0.04 7.28 6.44 2woaB1 PHE 197 HE2 -0.27 -0.01 -0.23 -0.04 7.38 6.84 2woaB1 PHE 197 HZ -0.26 0.02 -0.12 -0.04 7.32 6.92 2woaB1 ASP 198 H -0.35 0.68 0.34 -0.55 8.40 8.53 2woaB1 ASP 198 HA -0.63 0.21 0.59 -0.75 4.63 4.05 2woaB1 ASP 198 HB2 -1.54 0.03 -0.02 -0.04 2.71 1.14 2woaB1 ASP 198 HB3 -0.25 0.08 0.28 -0.04 2.70 2.77 2woaB1 GLU 199 H 0.13 0.75 0.29 -0.55 8.60 9.22 2woaB1 GLU 199 HA 0.49 0.07 0.41 -0.75 4.29 4.50 2woaB1 GLU 199 HB2 0.21 -0.01 -0.12 -0.04 2.09 2.14 2woaB1 GLU 199 HB3 0.14 -0.07 -0.17 -0.04 1.99 1.85 2woaB1 GLU 199 HG2 0.11 0.01 -0.04 -0.04 2.34 2.39 2woaB1 GLU 199 HG3 0.14 0.03 0.02 -0.04 2.34 2.49 2woaB1 ASP 200 H 0.06 -0.02 -0.35 -0.55 8.40 7.55 2woaB1 ASP 200 HA 0.05 0.13 0.52 -0.75 4.63 4.57 2woaB1 ASP 200 HB2 0.02 0.05 -0.16 -0.04 2.71 2.57 2woaB1 ASP 200 HB3 0.01 -0.03 -0.07 -0.04 2.70 2.56 2woaB1 GLU 201 H -0.03 0.45 -0.33 -0.55 8.60 8.15 2woaB1 GLU 201 HA -0.25 0.04 0.69 -0.75 4.29 4.00 2woaB1 GLU 201 HB2 -1.45 0.03 -0.05 -0.04 2.09 0.58 2woaB1 GLU 201 HB3 -0.87 -0.12 0.06 -0.04 1.99 1.03 2woaB1 GLU 201 HG2 -0.13 0.18 0.17 -0.04 2.34 2.52 2woaB1 GLU 201 HG3 -0.44 -0.04 0.09 -0.04 2.34 1.91 2woaB1 PHE 202 H -0.28 0.11 0.09 -0.55 8.34 7.71 2woaB1 PHE 202 HA -0.19 0.20 0.83 -0.75 4.62 4.70 2woaB1 PHE 202 HB2 -0.14 0.08 0.02 -0.04 3.15 3.06 2woaB1 PHE 202 HB3 -0.19 -0.06 0.19 -0.04 3.06 2.96 2woaB1 PHE 202 HD2 -0.06 -0.02 -0.06 -0.04 7.28 7.09 2woaB1 PHE 202 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.22 2woaB1 PHE 202 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2woaB1 TRP 203 H -0.30 0.21 -0.02 -0.55 7.97 7.31 2woaB1 TRP 203 HA -0.09 0.29 0.55 -0.75 4.62 4.61 2woaB1 TRP 203 HB2 -0.22 -0.09 0.01 -0.04 3.23 2.89 2woaB1 TRP 203 HB3 -0.08 -0.02 -0.02 -0.04 3.23 3.07 2woaB1 TRP 203 HD1 -0.07 -0.04 0.00 -0.04 7.22 7.07 2woaB1 TRP 203 HE1 0.14 0.20 -0.20 -0.04 10.20 10.30 2woaB1 TRP 203 HE3 0.06 0.09 -0.12 -0.04 7.59 7.58 2woaB1 TRP 203 HZ2 0.02 0.13 0.04 -0.04 7.44 7.58 2woaB1 TRP 203 HZ3 0.17 0.01 -0.21 -0.04 7.13 7.06 2woaB1 TRP 203 HH2 0.14 0.02 -0.10 -0.04 7.19 7.20 2woaB1 THR 204 H 0.14 0.44 0.08 -0.55 8.28 8.39 2woaB1 THR 204 HA -0.09 0.25 0.86 -0.75 4.39 4.67 2woaB1 THR 204 HB 0.05 -0.23 -0.08 -0.04 4.32 4.02 2woaB1 THR 204 HG23 -0.06 0.05 -0.35 -0.04 1.22 0.82 2woaB1 THR 205 H -0.02 0.16 0.13 -0.55 8.28 8.00 2woaB1 THR 205 HA -0.03 0.07 0.62 -0.75 4.39 4.29 2woaB1 THR 205 HB -0.16 -0.05 0.17 -0.04 4.32 4.24 2woaB1 THR 205 HG23 -0.53 0.02 -0.04 -0.04 1.22 0.62 2woaB1 HIS 206 H 0.06 -0.03 -0.04 -0.55 8.41 7.86 2woaB1 HIS 206 HA 0.20 0.27 0.85 -0.75 4.63 5.21 2woaB1 HIS 206 HB2 0.04 -0.01 0.14 -0.04 3.26 3.38 2woaB1 HIS 206 HB3 0.07 -0.00 0.20 -0.04 3.20 3.42 2woaB1 HIS 206 HD2 0.03 -0.00 0.02 -0.04 6.97 6.97 2woaB1 HIS 206 HE1 0.01 0.04 -0.02 -0.04 7.75 7.74 2woaB1 SER 207 H 0.06 0.13 0.10 -0.55 8.46 8.21 2woaB1 SER 207 HA -0.59 0.20 0.40 -0.75 4.49 3.75 2woaB1 SER 207 HB2 -0.64 0.09 0.09 -0.04 3.95 3.44 2woaB1 SER 207 HB3 -0.92 -0.02 0.03 -0.04 3.93 2.97 2woaB1 GLY 208 H 0.02 -0.04 -0.22 -0.55 8.43 7.64 2woaB1 GLY 208 HA2 -0.02 0.09 0.28 -0.51 4.01 3.85 2woaB1 GLY 208 HA3 0.06 -0.03 0.25 -0.51 4.01 3.78 2woaB1 GLY 209 H 0.04 0.02 -0.39 -0.55 8.43 7.56 2woaB1 GLY 209 HA2 -0.01 0.17 0.71 -0.51 4.01 4.38 2woaB1 GLY 209 HA3 0.12 0.14 0.34 -0.51 4.01 4.11 2woaB1 THR 210 H -0.26 0.61 0.15 -0.55 8.28 8.23 2woaB1 THR 210 HA -0.20 0.15 0.70 -0.75 4.39 4.29 2woaB1 THR 210 HB -1.14 -0.06 -0.02 -0.04 4.32 3.07 2woaB1 THR 210 HG23 -0.21 0.02 -0.12 -0.04 1.22 0.88 2woaB1 ASN 211 H 0.43 0.26 0.14 -0.55 8.53 8.82 2woaB1 ASN 211 HA 0.27 0.18 0.41 -0.75 4.76 4.86 2woaB1 ASN 211 HB2 0.54 0.11 0.12 -0.04 2.88 3.60 2woaB1 ASN 211 HB3 0.36 -0.03 0.19 -0.04 2.79 3.27 2woaB1 ASN 211 HD21 0.24 0.10 0.10 -0.04 7.03 7.43 2woaB1 ASN 211 HD22 0.32 0.26 -0.20 -0.04 7.74 8.08 2woaB1 LEU 212 H 0.29 0.47 0.35 -0.55 8.37 8.92 2woaB1 LEU 212 HA 0.32 0.09 0.35 -0.75 4.35 4.36 2woaB1 LEU 212 HB2 0.20 -0.01 0.08 -0.04 1.64 1.88 2woaB1 LEU 212 HB3 0.10 -0.01 0.13 -0.04 1.64 1.82 2woaB1 LEU 212 HG -0.15 0.01 -0.24 -0.04 1.64 1.22 2woaB1 LEU 212 HD13 -0.85 0.00 -0.03 -0.04 0.93 0.02 2woaB1 LEU 212 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.75 2woaB1 PHE 213 H 0.23 0.16 0.02 -0.55 8.34 8.20 2woaB1 PHE 213 HA -0.09 0.12 0.29 -0.75 4.62 4.19 2woaB1 PHE 213 HB2 -0.05 -0.01 0.17 -0.04 3.15 3.22 2woaB1 PHE 213 HB3 -0.03 -0.03 0.14 -0.04 3.06 3.10 2woaB1 PHE 213 HD2 -0.18 0.05 -0.00 -0.04 7.28 7.11 2woaB1 PHE 213 HE2 -0.31 0.07 -0.26 -0.04 7.38 6.83 2woaB1 PHE 213 HZ -0.30 0.09 -0.07 -0.04 7.32 6.99 2woaB1 LEU 214 H 0.01 0.09 -0.23 -0.55 8.37 7.70 2woaB1 LEU 214 HA -0.82 0.08 0.44 -0.75 4.35 3.29 2woaB1 LEU 214 HB2 -0.07 0.04 0.12 -0.04 1.64 1.69 2woaB1 LEU 214 HB3 -0.23 0.08 0.03 -0.04 1.64 1.49 2woaB1 LEU 214 HG 0.00 -0.11 0.03 -0.04 1.64 1.52 2woaB1 LEU 214 HD13 -0.18 0.06 0.08 -0.04 0.93 0.85 2woaB1 LEU 214 HD23 -0.44 0.02 -0.05 -0.04 0.89 0.38 2woaB1 THR 215 H 0.13 0.38 -0.14 -0.55 8.28 8.10 2woaB1 THR 215 HA 0.14 0.08 0.38 -0.75 4.39 4.23 2woaB1 THR 215 HB 0.45 0.04 0.06 -0.04 4.32 4.83 2woaB1 THR 215 HG23 0.36 -0.01 -0.13 -0.04 1.22 1.40 2woaB1 ALA 216 H 0.03 0.65 -0.16 -0.55 8.40 8.38 2woaB1 ALA 216 HA 0.23 -0.02 0.29 -0.75 4.34 4.08 2woaB1 ALA 216 HB3 -0.15 0.02 -0.03 -0.04 1.41 1.21 2woaB1 VAL 217 H -0.35 0.51 -0.15 -0.55 8.24 7.71 2woaB1 VAL 217 HA -0.01 0.07 0.44 -0.75 4.13 3.87 2woaB1 VAL 217 HB -0.47 0.12 0.14 -0.04 2.12 1.87 2woaB1 VAL 217 HG13 -0.31 -0.01 -0.12 -0.04 0.97 0.49 2woaB1 VAL 217 HG23 -1.12 0.10 0.08 -0.04 0.95 -0.03 2woaB1 HIS 218 H 0.06 0.48 -0.20 -0.55 8.41 8.20 2woaB1 HIS 218 HA 0.09 -0.01 0.29 -0.75 4.63 4.24 2woaB1 HIS 218 HB2 0.02 0.05 0.11 -0.04 3.26 3.41 2woaB1 HIS 218 HB3 0.03 0.09 0.17 -0.04 3.20 3.45 2woaB1 HIS 218 HD2 0.13 -0.07 -0.32 -0.04 6.97 6.67 2woaB1 HIS 218 HE1 0.07 0.09 -0.38 -0.04 7.75 7.49 2woaB1 GLU 219 H 0.10 0.60 -0.06 -0.55 8.60 8.70 2woaB1 GLU 219 HA 0.09 0.01 0.28 -0.75 4.29 3.92 2woaB1 GLU 219 HB2 -0.12 0.02 -0.02 -0.04 2.09 1.92 2woaB1 GLU 219 HB3 -0.18 -0.02 -0.12 -0.04 1.99 1.63 2woaB1 GLU 219 HG2 -0.01 0.27 -0.13 -0.04 2.34 2.43 2woaB1 GLU 219 HG3 -0.65 -0.05 -0.17 -0.04 2.34 1.43 2woaB1 ILE 220 H -0.11 0.77 -0.17 -0.55 8.25 8.19 2woaB1 ILE 220 HA -0.23 0.02 0.40 -0.75 4.18 3.61 2woaB1 ILE 220 HB -0.16 0.10 0.04 -0.04 1.89 1.82 2woaB1 ILE 220 HG12 -0.66 -0.02 -0.07 -0.04 1.49 0.70 2woaB1 ILE 220 HG13 -0.34 0.02 -0.01 -0.04 1.21 0.84 2woaB1 ILE 220 HG23 -0.58 -0.01 -0.12 -0.04 0.93 0.17 2woaB1 ILE 220 HD13 -1.37 -0.05 -0.21 -0.04 0.88 -0.79 2woaB1 GLY 221 H -0.23 0.49 -0.36 -0.55 8.43 7.77 2woaB1 GLY 221 HA2 -1.30 -0.03 0.32 -0.51 4.01 2.48 2woaB1 GLY 221 HA3 -0.54 0.05 0.24 -0.51 4.01 3.25 2woaB1 HIS 222 H -0.34 0.33 -0.23 -0.55 8.41 7.62 2woaB1 HIS 222 HA -0.18 0.21 0.54 -0.75 4.63 4.45 2woaB1 HIS 222 HB2 -0.14 0.09 0.07 -0.04 3.26 3.24 2woaB1 HIS 222 HB3 -0.15 0.01 -0.17 -0.04 3.20 2.85 2woaB1 HIS 222 HD2 0.01 -0.11 -0.08 -0.04 6.97 6.74 2woaB1 HIS 222 HE1 -0.56 -0.14 -0.19 -0.04 7.75 6.82 2woaB1 SER 223 H -0.04 0.48 -0.10 -0.55 8.46 8.25 2woaB1 SER 223 HA 0.13 0.31 0.38 -0.75 4.49 4.55 2woaB1 SER 223 HB2 -0.02 0.05 0.12 -0.04 3.95 4.06 2woaB1 SER 223 HB3 0.24 -0.07 0.05 -0.04 3.93 4.11 2woaB1 LEU 224 H -0.10 0.38 -0.52 -0.55 8.37 7.58 2woaB1 LEU 224 HA 0.53 0.06 0.66 -0.75 4.35 4.85 2woaB1 LEU 224 HB2 -0.26 0.05 0.02 -0.04 1.64 1.41 2woaB1 LEU 224 HB3 0.14 -0.05 0.11 -0.04 1.64 1.80 2woaB1 LEU 224 HG -0.25 0.22 -0.09 -0.04 1.64 1.48 2woaB1 LEU 224 HD13 -0.28 -0.04 -0.10 -0.04 0.93 0.48 2woaB1 LEU 224 HD23 0.25 -0.01 -0.14 -0.04 0.89 0.95 2woaB1 GLY 225 H -0.01 0.44 -0.25 -0.55 8.43 8.06 2woaB1 GLY 225 HA2 -0.05 -0.02 0.30 -0.51 4.01 3.73 2woaB1 GLY 225 HA3 -0.01 0.24 0.91 -0.51 4.01 4.64 2woaB1 LEU 226 H -0.12 0.48 0.16 -0.55 8.37 8.35 2woaB1 LEU 226 HA -0.06 0.04 0.61 -0.75 4.35 4.19 2woaB1 LEU 226 HB2 -0.28 0.03 -0.17 -0.04 1.64 1.17 2woaB1 LEU 226 HB3 -0.12 0.01 -0.04 -0.04 1.64 1.45 2woaB1 LEU 226 HG -0.22 0.11 -0.10 -0.04 1.64 1.39 2woaB1 LEU 226 HD13 -0.31 -0.05 -0.02 -0.04 0.93 0.51 2woaB1 LEU 226 HD23 -0.01 -0.01 -0.33 -0.04 0.89 0.50 2woaB1 GLY 227 H -0.03 0.06 0.12 -0.55 8.43 8.04 2woaB1 GLY 227 HA2 -0.05 0.16 0.75 -0.51 4.01 4.37 2woaB1 GLY 227 HA3 -0.04 -0.02 0.38 -0.51 4.01 3.82 2woaB1 HIS 228 H -0.04 0.05 0.12 -0.55 8.41 8.00 2woaB1 HIS 228 HA 0.06 0.30 0.70 -0.75 4.63 4.93 2woaB1 HIS 228 HB2 0.03 -0.09 0.08 -0.04 3.26 3.25 2woaB1 HIS 228 HB3 0.02 0.07 0.11 -0.04 3.20 3.36 2woaB1 HIS 228 HD2 0.18 0.16 -0.10 -0.04 6.97 7.16 2woaB1 HIS 228 HE1 0.06 -0.04 0.02 -0.04 7.75 7.75 2woaB1 SER 229 H 0.20 0.44 -0.05 -0.55 8.46 8.50 2woaB1 SER 229 HA 0.12 0.16 0.76 -0.75 4.49 4.78 2woaB1 SER 229 HB2 0.14 0.08 -0.15 -0.04 3.95 3.99 2woaB1 SER 229 HB3 0.23 0.05 -0.27 -0.04 3.93 3.90 2woaB1 SER 230 H 0.14 0.14 0.12 -0.55 8.46 8.31 2woaB1 SER 230 HA 0.22 0.22 0.72 -0.75 4.49 4.90 2woaB1 SER 230 HB2 0.10 -0.04 0.05 -0.04 3.95 4.02 2woaB1 SER 230 HB3 0.12 0.01 0.07 -0.04 3.93 4.08 2woaB1 ASP 231 H 0.20 -0.01 -0.09 -0.55 8.40 7.95 2woaB1 ASP 231 HA -0.01 0.26 0.76 -0.75 4.63 4.89 2woaB1 ASP 231 HB2 0.05 0.06 0.08 -0.04 2.71 2.86 2woaB1 ASP 231 HB3 0.06 -0.09 0.17 -0.04 2.70 2.80 2woaB1 PRO 232 HA -2.22 0.13 0.26 -0.51 4.44 2.09 2woaB1 PRO 232 HB2 -0.33 0.01 -0.01 -0.04 2.28 1.91 2woaB1 PRO 232 HB3 -0.60 0.06 0.08 -0.04 2.02 1.52 2woaB1 PRO 232 HG2 -0.19 0.02 0.09 -0.04 2.03 1.91 2woaB1 PRO 232 HG3 -0.36 0.11 0.09 -0.04 2.03 1.83 2woaB1 PRO 232 HD2 -0.17 0.02 0.21 -0.04 3.68 3.69 2woaB1 PRO 232 HD3 -0.11 0.37 0.42 -0.04 3.65 4.29 2woaB1 LYS 233 H -0.19 -0.05 -0.54 -0.55 8.42 7.09 2woaB1 LYS 233 HA -0.10 0.15 0.42 -0.75 4.32 4.04 2woaB1 LYS 233 HB2 -0.09 0.01 0.03 -0.04 1.87 1.77 2woaB1 LYS 233 HB3 -0.07 -0.11 -0.01 -0.04 1.79 1.57 2woaB1 LYS 233 HG2 -0.07 -0.06 -0.03 -0.04 1.46 1.26 2woaB1 LYS 233 HG3 -0.08 0.07 0.05 -0.04 1.46 1.47 2woaB1 LYS 233 HD2 -0.06 0.04 0.01 -0.04 1.69 1.64 2woaB1 LYS 233 HD3 -0.06 0.02 0.00 -0.04 1.68 1.61 2woaB1 LYS 233 HE2 -0.05 -0.10 0.02 -0.04 2.99 2.82 2woaB1 LYS 233 HE3 -0.04 0.04 0.01 -0.04 2.99 2.97 2woaB1 ALA 234 H -0.02 0.38 -0.15 -0.55 8.40 8.07 2woaB1 ALA 234 HA 0.03 -0.06 0.60 -0.75 4.34 4.15 2woaB1 ALA 234 HB3 0.11 -0.00 0.08 -0.04 1.41 1.56 2woaB1 VAL 235 H 0.11 0.04 0.22 -0.55 8.24 8.06 2woaB1 VAL 235 HA 0.19 0.19 0.51 -0.75 4.13 4.26 2woaB1 VAL 235 HB 0.36 -0.00 0.10 -0.04 2.12 2.53 2woaB1 VAL 235 HG13 0.22 -0.00 -0.10 -0.04 0.97 1.04 2woaB1 VAL 235 HG23 0.08 0.00 0.01 -0.04 0.95 1.00 2woaB1 MET 236 H 0.20 -0.12 -0.26 -0.55 8.47 7.73 2woaB1 MET 236 HA 0.08 0.24 0.52 -0.75 4.52 4.60 2woaB1 MET 236 HB2 0.13 -0.16 -0.04 -0.04 2.15 2.04 2woaB1 MET 236 HB3 0.06 0.17 0.10 -0.04 2.03 2.32 2woaB1 MET 236 HG2 0.22 -0.17 -0.04 -0.04 2.63 2.60 2woaB1 MET 236 HG3 -0.02 0.10 -0.05 -0.04 2.56 2.55 2woaB1 MET 236 HE3 -0.93 0.04 -0.16 -0.04 2.10 1.01 2woaB1 PHE 237 H 0.32 0.31 -0.55 -0.55 8.34 7.86 2woaB1 PHE 237 HA 0.06 0.13 0.43 -0.75 4.62 4.48 2woaB1 PHE 237 HB2 0.05 0.12 -0.01 -0.04 3.15 3.27 2woaB1 PHE 237 HB3 0.04 0.08 -0.02 -0.04 3.06 3.12 2woaB1 PHE 237 HD2 0.02 -0.05 -0.45 -0.04 7.28 6.75 2woaB1 PHE 237 HE2 0.02 0.04 -0.17 -0.04 7.38 7.23 2woaB1 PHE 237 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.21 2woaB1 PRO 238 HA -0.30 0.19 0.25 -0.51 4.44 4.06 2woaB1 PRO 238 HB2 -0.44 -0.03 0.21 -0.04 2.28 1.97 2woaB1 PRO 238 HB3 -1.47 0.03 0.11 -0.04 2.02 0.64 2woaB1 PRO 238 HG2 -0.47 -0.02 0.00 -0.04 2.03 1.51 2woaB1 PRO 238 HG3 -0.37 0.00 0.08 -0.04 2.03 1.70 2woaB1 PRO 238 HD2 -1.49 0.04 0.07 -0.04 3.68 2.26 2woaB1 PRO 238 HD3 -0.42 0.25 0.29 -0.04 3.65 3.74 2woaB1 THR 239 H -0.01 0.42 -0.49 -0.55 8.28 7.65 2woaB1 THR 239 HA -0.03 0.13 0.82 -0.75 4.39 4.56 2woaB1 THR 239 HB 0.07 -0.06 0.08 -0.04 4.32 4.37 2woaB1 THR 239 HG23 -0.11 0.00 -0.25 -0.04 1.22 0.82 2woaB1 TYR 240 H 0.17 0.06 0.11 -0.55 8.29 8.08 2woaB1 TYR 240 HA 0.02 0.10 0.43 -0.75 4.56 4.35 2woaB1 TYR 240 HB2 0.00 -0.01 0.09 -0.04 3.06 3.10 2woaB1 TYR 240 HB3 0.02 -0.02 0.09 -0.04 2.98 3.03 2woaB1 TYR 240 HD2 0.06 -0.01 -0.16 -0.04 7.15 6.99 2woaB1 TYR 240 HE2 0.12 -0.04 -0.06 -0.04 6.85 6.82 2woaB1 LYS 241 H -0.51 0.25 0.22 -0.55 8.42 7.83 2woaB1 LYS 241 HA -0.04 0.11 0.37 -0.75 4.32 4.01 2woaB1 LYS 241 HB2 -0.03 -0.03 0.10 -0.04 1.87 1.87 2woaB1 LYS 241 HB3 -0.01 0.14 -0.02 -0.04 1.79 1.86 2woaB1 LYS 241 HG2 -0.13 -0.11 -0.20 -0.04 1.46 0.97 2woaB1 LYS 241 HG3 -0.03 -0.01 -0.16 -0.04 1.46 1.21 2woaB1 LYS 241 HD2 -0.01 0.07 -0.05 -0.04 1.69 1.66 2woaB1 LYS 241 HD3 0.04 -0.06 -0.08 -0.04 1.68 1.54 2woaB1 LYS 241 HE2 -0.01 -0.09 -0.07 -0.04 2.99 2.78 2woaB1 LYS 241 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.89 2woaB1 TYR 242 H 0.07 0.23 0.11 -0.55 8.29 8.15 2woaB1 TYR 242 HA -0.14 0.21 1.03 -0.75 4.56 4.90 2woaB1 TYR 242 HB2 0.17 0.04 0.03 -0.04 3.06 3.26 2woaB1 TYR 242 HB3 0.09 0.00 0.11 -0.04 2.98 3.14 2woaB1 TYR 242 HD2 0.11 0.00 -0.11 -0.04 7.15 7.11 2woaB1 TYR 242 HE2 0.11 -0.00 -0.22 -0.04 6.85 6.69 2woaB1 VAL 243 H -0.62 0.29 0.09 -0.55 8.24 7.45 2woaB1 VAL 243 HA -0.18 0.14 0.49 -0.75 4.13 3.83 2woaB1 VAL 243 HB -0.04 -0.01 -0.01 -0.04 2.12 2.02 2woaB1 VAL 243 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.75 2woaB1 VAL 243 HG23 0.07 0.02 -0.25 -0.04 0.95 0.74 2woaB1 ASP 244 H -0.07 0.16 0.07 -0.55 8.40 8.02 2woaB1 ASP 244 HA -0.02 0.05 0.42 -0.75 4.63 4.33 2woaB1 ASP 244 HB2 0.08 0.07 0.11 -0.04 2.71 2.93 2woaB1 ASP 244 HB3 0.02 0.02 0.12 -0.04 2.70 2.82 2woaB1 ILE 245 H 0.01 0.13 0.21 -0.55 8.25 8.05 2woaB1 ILE 245 HA -0.03 0.12 0.37 -0.75 4.18 3.88 2woaB1 ILE 245 HB -0.22 0.01 0.18 -0.04 1.89 1.82 2woaB1 ILE 245 HG12 -0.40 0.06 -0.15 -0.04 1.49 0.96 2woaB1 ILE 245 HG13 -1.39 0.03 0.07 -0.04 1.21 -0.13 2woaB1 ILE 245 HG23 -0.03 -0.00 0.04 -0.04 0.93 0.89 2woaB1 ILE 245 HD13 -0.64 -0.00 -0.01 -0.04 0.88 0.19 2woaB1 ASN 246 H 0.00 -0.00 -0.28 -0.55 8.53 7.71 2woaB1 ASN 246 HA -0.01 0.13 0.33 -0.75 4.76 4.46 2woaB1 ASN 246 HB2 0.01 -0.03 -0.06 -0.04 2.88 2.76 2woaB1 ASN 246 HB3 0.01 0.07 0.05 -0.04 2.79 2.87 2woaB1 ASN 246 HD21 0.03 0.01 0.00 -0.04 7.03 7.03 2woaB1 ASN 246 HD22 0.03 -0.04 -0.00 -0.04 7.74 7.69 2woaB1 THR 247 H 0.03 0.40 -0.36 -0.55 8.28 7.80 2woaB1 THR 247 HA 0.00 0.18 0.70 -0.75 4.39 4.52 2woaB1 THR 247 HB -0.01 0.01 0.10 -0.04 4.32 4.38 2woaB1 THR 247 HG23 0.01 -0.04 -0.04 -0.04 1.22 1.11 2woaB1 PHE 248 H 0.17 0.26 -0.28 -0.55 8.34 7.93 2woaB1 PHE 248 HA -0.03 0.00 0.41 -0.75 4.62 4.25 2woaB1 PHE 248 HB2 0.11 -0.07 -0.02 -0.04 3.15 3.13 2woaB1 PHE 248 HB3 0.14 0.11 0.09 -0.04 3.06 3.36 2woaB1 PHE 248 HD2 -0.01 -0.00 -0.15 -0.04 7.28 7.08 2woaB1 PHE 248 HE2 -0.19 0.01 -0.11 -0.04 7.38 7.05 2woaB1 PHE 248 HZ -0.22 -0.07 -0.11 -0.04 7.32 6.88 2woaB1 ARG 249 H -0.78 0.20 0.19 -0.55 8.46 7.52 2woaB1 ARG 249 HA -0.45 0.17 0.85 -0.75 4.34 4.14 2woaB1 ARG 249 HB2 -0.27 -0.07 0.03 -0.04 1.90 1.55 2woaB1 ARG 249 HB3 -0.23 0.05 0.03 -0.04 1.80 1.62 2woaB1 ARG 249 HG2 -0.16 0.16 -0.48 -0.04 1.67 1.15 2woaB1 ARG 249 HG3 -0.12 -0.07 -0.07 -0.04 1.67 1.36 2woaB1 ARG 249 HD2 -0.10 -0.05 -0.02 -0.04 3.22 3.01 2woaB1 ARG 249 HD3 -0.11 0.19 -0.05 -0.04 3.22 3.21 2woaB1 LEU 250 H -0.39 0.17 0.10 -0.55 8.37 7.71 2woaB1 LEU 250 HA -0.33 -0.01 0.61 -0.75 4.35 3.86 2woaB1 LEU 250 HB2 -0.19 0.05 0.06 -0.04 1.64 1.51 2woaB1 LEU 250 HB3 -0.14 -0.05 0.04 -0.04 1.64 1.45 2woaB1 LEU 250 HG -0.31 0.02 0.01 -0.04 1.64 1.32 2woaB1 LEU 250 HD13 -0.44 0.04 -0.08 -0.04 0.93 0.40 2woaB1 LEU 250 HD23 -0.46 -0.02 -0.02 -0.04 0.89 0.36 2woaB1 SER 251 H -0.08 -0.05 0.24 -0.55 8.46 8.02 2woaB1 SER 251 HA -0.09 0.27 0.72 -0.75 4.49 4.64 2woaB1 SER 251 HB2 -0.04 -0.02 0.05 -0.04 3.95 3.90 2woaB1 SER 251 HB3 -0.07 0.36 -0.14 -0.04 3.93 4.04 2woaB1 ALA 252 H -0.03 0.22 0.13 -0.55 8.40 8.18 2woaB1 ALA 252 HA -0.00 0.15 0.41 -0.75 4.34 4.14 2woaB1 ALA 252 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 2woaB1 ASP 253 H 0.01 0.03 -0.28 -0.55 8.40 7.62 2woaB1 ASP 253 HA 0.04 0.14 0.39 -0.75 4.63 4.44 2woaB1 ASP 253 HB2 0.03 0.04 0.08 -0.04 2.71 2.82 2woaB1 ASP 253 HB3 0.05 -0.08 0.09 -0.04 2.70 2.71 2woaB1 ASP 254 H 0.06 0.02 -0.19 -0.55 8.40 7.75 2woaB1 ASP 254 HA 0.17 0.10 0.48 -0.75 4.63 4.63 2woaB1 ASP 254 HB2 0.04 0.14 0.18 -0.04 2.71 3.02 2woaB1 ASP 254 HB3 0.21 0.14 0.02 -0.04 2.70 3.03 2woaB1 ILE 255 H 0.06 0.36 -0.12 -0.55 8.25 8.01 2woaB1 ILE 255 HA 0.16 0.12 0.47 -0.75 4.18 4.17 2woaB1 ILE 255 HB 0.04 0.00 0.09 -0.04 1.89 1.97 2woaB1 ILE 255 HG12 0.02 0.08 -0.01 -0.04 1.49 1.54 2woaB1 ILE 255 HG13 -0.00 -0.08 -0.06 -0.04 1.21 1.02 2woaB1 ILE 255 HG23 0.06 0.03 -0.02 -0.04 0.93 0.95 2woaB1 ILE 255 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 2woaB1 ARG 256 H 0.06 0.51 -0.16 -0.55 8.46 8.33 2woaB1 ARG 256 HA 0.05 0.04 0.42 -0.75 4.34 4.10 2woaB1 ARG 256 HB2 0.04 -0.02 0.09 -0.04 1.90 1.97 2woaB1 ARG 256 HB3 0.05 0.03 0.18 -0.04 1.80 2.02 2woaB1 ARG 256 HG2 0.03 0.04 -0.17 -0.04 1.67 1.53 2woaB1 ARG 256 HG3 0.03 -0.00 0.02 -0.04 1.67 1.67 2woaB1 ARG 256 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 2woaB1 ARG 256 HD3 0.02 0.01 -0.02 -0.04 3.22 3.18 2woaB1 GLY 257 H 0.08 0.44 -0.08 -0.55 8.43 8.32 2woaB1 GLY 257 HA2 0.04 0.02 0.41 -0.51 4.01 3.98 2woaB1 GLY 257 HA3 0.06 0.03 0.29 -0.51 4.01 3.88 2woaB1 ILE 258 H 0.17 0.41 -0.12 -0.55 8.25 8.16 2woaB1 ILE 258 HA 0.14 0.10 0.43 -0.75 4.18 4.10 2woaB1 ILE 258 HB 0.37 -0.01 0.11 -0.04 1.89 2.33 2woaB1 ILE 258 HG12 0.41 -0.01 -0.04 -0.04 1.49 1.81 2woaB1 ILE 258 HG13 0.34 0.00 -0.01 -0.04 1.21 1.50 2woaB1 ILE 258 HG23 0.28 0.02 0.01 -0.04 0.93 1.20 2woaB1 ILE 258 HD13 -0.05 0.00 -0.02 -0.04 0.88 0.77 2woaB1 GLN 259 H 0.12 0.62 -0.09 -0.55 8.47 8.58 2woaB1 GLN 259 HA 0.12 0.11 0.58 -0.75 4.36 4.43 2woaB1 GLN 259 HB2 0.07 0.04 0.14 -0.04 2.15 2.36 2woaB1 GLN 259 HB3 0.06 -0.13 0.02 -0.04 2.02 1.93 2woaB1 GLN 259 HG2 0.09 0.20 0.09 -0.04 2.40 2.75 2woaB1 GLN 259 HG3 0.10 0.14 0.14 -0.04 2.39 2.72 2woaB1 GLN 259 HE21 0.04 -0.10 -0.04 -0.04 6.97 6.83 2woaB1 GLN 259 HE22 0.05 0.03 -0.04 -0.04 7.69 7.69 2woaB1 SER 260 H 0.04 0.45 -0.15 -0.55 8.46 8.25 2woaB1 SER 260 HA 0.01 -0.03 0.43 -0.75 4.49 4.14 2woaB1 SER 260 HB2 -0.01 0.00 0.07 -0.04 3.95 3.98 2woaB1 SER 260 HB3 -0.01 -0.05 0.10 -0.04 3.93 3.92 2woaB1 LEU 261 H -0.01 0.19 -0.75 -0.55 8.37 7.25 2woaB1 LEU 261 HA -0.21 0.11 0.66 -0.75 4.35 4.16 2woaB1 LEU 261 HB2 -0.12 0.17 0.21 -0.04 1.64 1.86 2woaB1 LEU 261 HB3 -0.80 -0.02 0.03 -0.04 1.64 0.81 2woaB1 LEU 261 HG -0.07 0.05 -0.02 -0.04 1.64 1.57 2woaB1 LEU 261 HD13 -0.03 0.04 -0.13 -0.04 0.93 0.76 2woaB1 LEU 261 HD23 -0.15 -0.01 -0.06 -0.04 0.89 0.63 2woaB1 TYR 262 H 0.08 0.35 0.20 -0.55 8.29 8.37 2woaB1 TYR 262 HA 0.07 0.17 0.88 -0.75 4.56 4.92 2woaB1 TYR 262 HB2 0.02 0.06 0.06 -0.04 3.06 3.16 2woaB1 TYR 262 HB3 -0.06 -0.07 0.12 -0.04 2.98 2.92 2woaB1 TYR 262 HD2 0.08 0.06 0.03 -0.04 7.15 7.28 2woaB1 TYR 262 HE2 0.16 0.12 0.08 -0.04 6.85 7.17 2woaB1 GLY 263 H 0.07 0.44 0.11 -0.55 8.43 8.51 2woaB1 GLY 263 HA2 0.06 0.05 0.33 -0.51 4.01 3.93 2woaB1 GLY 263 HA3 0.07 -0.02 0.31 -0.51 4.01 3.87 2woaB1 ASP 264 H 0.06 0.05 0.15 -0.55 8.40 8.10 2woaB1 ASP 264 HA 0.05 0.10 0.38 -0.75 4.63 4.41 2woaB1 ASP 264 HB2 0.04 -0.00 0.12 -0.04 2.71 2.83 2woaB1 ASP 264 HB3 0.04 -0.04 0.09 -0.04 2.70 2.75 2woaB1 PRO 265 HA 0.02 0.13 0.28 -0.51 4.44 4.36 2woaB1 PRO 265 HB2 0.03 0.07 -0.20 -0.04 2.28 2.14 2woaB1 PRO 265 HB3 0.04 0.07 -0.51 -0.04 2.02 1.58 2woaB1 PRO 265 HG2 0.03 -0.08 0.02 -0.04 2.03 1.95 2woaB1 PRO 265 HG3 0.04 0.06 0.01 -0.04 2.03 2.10 2woaB1 PRO 265 HD2 0.04 -0.07 0.21 -0.04 3.68 3.81 2woaB1 PRO 265 HD3 0.06 0.33 0.19 -0.04 3.65 4.19 2woaB1 LYS 266 H 0.03 0.02 -0.32 -0.55 8.42 7.59 2woaB1 LYS 266 HA 0.02 0.22 0.52 -0.75 4.32 4.33 2woaB1 LYS 266 HB2 0.02 -0.06 0.01 -0.04 1.87 1.81 2woaB1 LYS 266 HB3 0.02 -0.02 0.14 -0.04 1.79 1.90 2woaB1 LYS 266 HG2 0.02 0.06 -0.06 -0.04 1.46 1.44 2woaB1 LYS 266 HG3 0.02 -0.02 -0.06 -0.04 1.46 1.35 2woaB1 LYS 266 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.63 2woaB1 LYS 266 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2woaB1 LYS 266 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2woaB1 LYS 266 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2woaB1 GLU 267 H 0.04 0.40 -0.71 -0.55 8.60 7.79 2woaB1 GLU 267 HA 0.04 0.19 0.70 -0.75 4.29 4.46 2woaB1 GLU 267 HB2 0.05 0.08 0.01 -0.04 2.09 2.19 2woaB1 GLU 267 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 2woaB1 GLU 267 HG2 0.03 0.05 -0.13 -0.04 2.34 2.25 2woaB1 GLU 267 HG3 0.03 -0.13 -0.56 -0.04 2.34 1.64