============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 12 1.000 68.525 14.200 34.491 -99.200 -91.000 HIS 14 0.900 63.358 21.114 28.876 -99.200 -91.000 PHE 15 1.000 70.424 16.633 29.230 -99.200 -91.000 TYR 20 0.840 71.156 10.457 27.941 -99.200 -91.000 TYR 27 0.840 73.059 13.691 24.712 -99.200 -91.000 PHE 38 1.000 85.339 26.059 19.114 -99.200 -91.000 PHE 41 1.000 90.508 29.777 30.551 -99.200 -91.000 HIS 52 0.900 71.527 28.958 27.656 -99.200 -91.000 PHE 56 1.000 81.081 26.749 21.903 -99.200 -91.000 PHE 62 1.000 88.375 20.682 30.071 -99.200 -91.000 TYR 74 0.840 103.723 26.763 34.728 -99.200 -91.000 TYR 79 0.840 97.244 32.594 40.314 -99.200 -91.000 TYR 88 0.840 91.565 16.131 31.362 -99.200 -91.000 HIS 92 0.900 96.388 14.813 30.153 -99.200 -91.000 HIS 103 0.900 79.962 39.747 31.725 -99.200 -91.000 PHE 115 1.000 87.125 45.605 45.453 -99.200 -91.000 PHE 117 1.000 92.982 45.495 43.378 -99.200 -91.000 TYR 121 0.840 93.808 42.921 48.854 -99.200 -91.000 PHE 125 1.000 88.875 33.463 49.772 -99.200 -91.000 TRP 129 1.040 89.721 35.515 40.329 -99.200 -91.000 TRP6 129 1.020 91.156 33.729 39.713 -99.200 -91.000 HIS 144 0.900 90.858 54.266 26.198 -99.200 -91.000 PHE 149 1.000 83.147 52.333 37.269 -99.200 -91.000 HIS 155 0.900 87.668 52.152 26.200 -99.200 -91.000 TYR 171 0.840 99.294 28.751 32.211 -99.200 -91.000 PHE 173 1.000 100.708 23.297 29.778 -99.200 -91.000 TYR 189 0.840 82.773 43.464 25.581 -99.200 -91.000 TYR 190 0.840 76.359 38.265 25.521 -99.200 -91.000 PHE 192 1.000 75.060 41.402 30.227 -99.200 -91.000 PHE 197 1.000 81.096 36.663 20.772 -99.200 -91.000 TRP 200 1.040 90.650 39.972 20.637 -99.200 -91.000 TRP6 200 1.020 88.783 40.725 21.892 -99.200 -91.000 PHE 204 1.000 104.214 32.406 20.978 -99.200 -91.000 PHE 210 1.000 122.703 34.806 14.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ekjE1 LYS 118 HA -0.01 -0.01 0.23 -0.75 4.32 3.78 1ekjE1 LYS 118 HB2 -0.01 0.10 0.09 -0.04 1.87 2.01 1ekjE1 LYS 118 HB3 -0.01 -0.17 0.18 -0.04 1.79 1.75 1ekjE1 LYS 118 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 1ekjE1 LYS 118 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 1ekjE1 LYS 118 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 1ekjE1 LYS 118 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1ekjE1 LYS 118 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1ekjE1 LYS 118 HE3 -0.01 0.01 0.02 -0.04 2.99 2.98 1ekjE1 SER 119 H -0.01 0.20 0.11 -0.55 8.46 8.22 1ekjE1 SER 119 HA -0.01 0.07 0.35 -0.75 4.49 4.15 1ekjE1 SER 119 HB2 -0.00 0.01 0.16 -0.04 3.95 4.08 1ekjE1 SER 119 HB3 -0.00 0.04 -0.05 -0.04 3.93 3.88 1ekjE1 GLU 120 H -0.01 0.13 -0.10 -0.55 8.60 8.08 1ekjE1 GLU 120 HA -0.00 0.09 0.43 -0.75 4.29 4.06 1ekjE1 GLU 120 HB2 -0.00 0.01 0.11 -0.04 2.09 2.17 1ekjE1 GLU 120 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.99 1ekjE1 GLU 120 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.25 1ekjE1 GLU 120 HG3 -0.00 0.01 0.09 -0.04 2.34 2.39 1ekjE1 ALA 121 H -0.01 0.09 -0.31 -0.55 8.40 7.62 1ekjE1 ALA 121 HA -0.01 0.07 0.52 -0.75 4.34 4.16 1ekjE1 ALA 121 HB3 -0.01 0.04 0.09 -0.04 1.41 1.48 1ekjE1 SER 122 H -0.01 1.15 0.22 -0.55 8.46 9.27 1ekjE1 SER 122 HA -0.01 0.04 0.41 -0.75 4.49 4.17 1ekjE1 SER 122 HB2 -0.01 -0.05 -0.05 -0.04 3.95 3.80 1ekjE1 SER 122 HB3 -0.01 -0.02 0.02 -0.04 3.93 3.87 1ekjE1 GLU 123 H -0.00 0.58 -0.36 -0.55 8.60 8.27 1ekjE1 GLU 123 HA 0.01 0.04 0.59 -0.75 4.29 4.17 1ekjE1 GLU 123 HB2 0.00 0.11 0.12 -0.04 2.09 2.28 1ekjE1 GLU 123 HB3 0.00 0.08 0.10 -0.04 1.99 2.14 1ekjE1 GLU 123 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.30 1ekjE1 GLU 123 HG3 0.01 -0.03 -0.05 -0.04 2.34 2.22 1ekjE1 ARG 124 H 0.00 0.42 -0.08 -0.55 8.46 8.25 1ekjE1 ARG 124 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 1ekjE1 ARG 124 HB2 -0.00 0.21 0.28 -0.04 1.90 2.35 1ekjE1 ARG 124 HB3 -0.01 0.17 0.21 -0.04 1.80 2.13 1ekjE1 ARG 124 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.64 1ekjE1 ARG 124 HG3 -0.01 -0.02 -0.01 -0.04 1.67 1.59 1ekjE1 ARG 124 HD2 0.00 -0.04 0.23 -0.04 3.22 3.37 1ekjE1 ARG 124 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.21 1ekjE1 ILE 125 H 0.00 0.40 -0.42 -0.55 8.25 7.69 1ekjE1 ILE 125 HA 0.01 0.05 0.42 -0.75 4.18 3.91 1ekjE1 ILE 125 HB -0.01 0.10 0.11 -0.04 1.89 2.05 1ekjE1 ILE 125 HG12 -0.02 -0.03 -0.00 -0.04 1.49 1.39 1ekjE1 ILE 125 HG13 -0.01 0.11 0.02 -0.04 1.21 1.29 1ekjE1 ILE 125 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.72 1ekjE1 ILE 125 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 1ekjE1 LYS 126 H 0.02 0.39 -0.10 -0.55 8.42 8.18 1ekjE1 LYS 126 HA 0.08 0.02 0.44 -0.75 4.32 4.11 1ekjE1 LYS 126 HB2 0.02 0.08 0.20 -0.04 1.87 2.14 1ekjE1 LYS 126 HB3 0.03 0.02 0.23 -0.04 1.79 2.03 1ekjE1 LYS 126 HG2 0.08 -0.06 -0.11 -0.04 1.46 1.33 1ekjE1 LYS 126 HG3 0.05 -0.00 0.06 -0.04 1.46 1.52 1ekjE1 LYS 126 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 1ekjE1 LYS 126 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 1ekjE1 LYS 126 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1ekjE1 LYS 126 HE3 0.01 0.02 0.02 -0.04 2.99 2.99 1ekjE1 THR 127 H 0.05 0.73 0.02 -0.55 8.28 8.53 1ekjE1 THR 127 HA 0.07 -0.01 0.39 -0.75 4.39 4.08 1ekjE1 THR 127 HB 0.04 -0.04 0.05 -0.04 4.32 4.34 1ekjE1 THR 127 HG23 0.03 0.06 0.05 -0.04 1.22 1.31 1ekjE1 GLY 128 H 0.06 0.46 -0.35 -0.55 8.43 8.06 1ekjE1 GLY 128 HA2 0.03 0.01 0.45 -0.51 4.01 3.98 1ekjE1 GLY 128 HA3 0.04 0.10 0.32 -0.51 4.01 3.97 1ekjE1 PHE 129 H 0.22 0.47 -0.19 -0.55 8.34 8.28 1ekjE1 PHE 129 HA 0.11 0.07 0.64 -0.75 4.62 4.69 1ekjE1 PHE 129 HB2 0.00 0.03 0.12 -0.04 3.15 3.26 1ekjE1 PHE 129 HB3 0.02 0.12 0.22 -0.04 3.06 3.38 1ekjE1 PHE 129 HD2 0.01 0.02 -0.03 -0.04 7.28 7.23 1ekjE1 PHE 129 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 1ekjE1 PHE 129 HZ -0.11 0.03 -0.02 -0.04 7.32 7.17 1ekjE1 LEU 130 H 0.16 0.62 0.08 -0.55 8.37 8.68 1ekjE1 LEU 130 HA -0.16 0.01 0.43 -0.75 4.35 3.88 1ekjE1 LEU 130 HB2 0.06 0.10 0.13 -0.04 1.64 1.88 1ekjE1 LEU 130 HB3 0.01 -0.03 0.04 -0.04 1.64 1.61 1ekjE1 LEU 130 HG 0.17 0.19 0.09 -0.04 1.64 2.05 1ekjE1 LEU 130 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.89 1ekjE1 LEU 130 HD23 0.11 -0.02 0.02 -0.04 0.89 0.95 1ekjE1 HIS 131 H 0.13 0.40 -0.40 -0.55 8.41 7.99 1ekjE1 HIS 131 HA -0.04 0.01 0.45 -0.75 4.63 4.29 1ekjE1 HIS 131 HB2 0.01 0.05 0.11 -0.04 3.26 3.39 1ekjE1 HIS 131 HB3 0.03 0.14 0.12 -0.04 3.20 3.45 1ekjE1 HIS 131 HD2 0.01 -0.02 0.00 -0.04 6.97 6.91 1ekjE1 HIS 131 HE1 0.02 0.02 -0.08 -0.04 7.75 7.67 1ekjE1 PHE 132 H 0.22 0.37 -0.17 -0.55 8.34 8.20 1ekjE1 PHE 132 HA 0.08 0.04 0.42 -0.75 4.62 4.40 1ekjE1 PHE 132 HB2 0.03 0.01 0.13 -0.04 3.15 3.28 1ekjE1 PHE 132 HB3 -0.13 0.12 0.26 -0.04 3.06 3.27 1ekjE1 PHE 132 HD2 -0.23 0.05 -0.02 -0.04 7.28 7.03 1ekjE1 PHE 132 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.32 1ekjE1 PHE 132 HZ -0.06 0.03 -0.04 -0.04 7.32 7.22 1ekjE1 LYS 133 H -0.39 0.79 -0.08 -0.55 8.42 8.19 1ekjE1 LYS 133 HA -0.68 -0.03 0.39 -0.75 4.32 3.25 1ekjE1 LYS 133 HB2 -0.92 0.15 0.10 -0.04 1.87 1.16 1ekjE1 LYS 133 HB3 -0.32 0.06 0.11 -0.04 1.79 1.60 1ekjE1 LYS 133 HG2 -0.48 -0.01 0.02 -0.04 1.46 0.95 1ekjE1 LYS 133 HG3 -0.20 -0.02 -0.02 -0.04 1.46 1.18 1ekjE1 LYS 133 HD2 -0.12 0.01 -0.17 -0.04 1.69 1.37 1ekjE1 LYS 133 HD3 -0.16 -0.08 -0.07 -0.04 1.68 1.33 1ekjE1 LYS 133 HE2 0.05 0.01 -0.05 -0.04 2.99 2.95 1ekjE1 LYS 133 HE3 -0.20 0.01 -0.03 -0.04 2.99 2.72 1ekjE1 LYS 134 H -0.22 0.52 -0.11 -0.55 8.42 8.04 1ekjE1 LYS 134 HA -0.14 0.07 0.65 -0.75 4.32 4.15 1ekjE1 LYS 134 HB2 -0.11 -0.02 0.02 -0.04 1.87 1.73 1ekjE1 LYS 134 HB3 -0.11 -0.01 0.09 -0.04 1.79 1.72 1ekjE1 LYS 134 HG2 -0.13 0.23 0.16 -0.04 1.46 1.68 1ekjE1 LYS 134 HG3 -0.20 -0.13 0.20 -0.04 1.46 1.28 1ekjE1 LYS 134 HD2 -0.15 -0.01 0.02 -0.04 1.69 1.50 1ekjE1 LYS 134 HD3 -0.11 -0.01 -0.06 -0.04 1.68 1.46 1ekjE1 LYS 134 HE2 -0.06 -0.02 -0.00 -0.04 2.99 2.86 1ekjE1 LYS 134 HE3 -0.06 0.00 -0.02 -0.04 2.99 2.87 1ekjE1 GLU 135 H -0.24 0.49 0.05 -0.55 8.60 8.36 1ekjE1 GLU 135 HA -0.14 0.07 0.49 -0.75 4.29 3.95 1ekjE1 GLU 135 HB2 -0.42 0.24 0.21 -0.04 2.09 2.08 1ekjE1 GLU 135 HB3 -0.17 -0.01 -0.00 -0.04 1.99 1.76 1ekjE1 GLU 135 HG2 -0.29 -0.03 0.05 -0.04 2.34 2.02 1ekjE1 GLU 135 HG3 -0.13 0.00 0.10 -0.04 2.34 2.28 1ekjE1 LYS 136 H -0.29 0.20 -0.56 -0.55 8.42 7.21 1ekjE1 LYS 136 HA -0.05 0.21 0.80 -0.75 4.32 4.52 1ekjE1 LYS 136 HB2 -0.46 0.08 0.15 -0.04 1.87 1.59 1ekjE1 LYS 136 HB3 0.06 -0.03 -0.02 -0.04 1.79 1.76 1ekjE1 LYS 136 HG2 0.04 0.14 -0.09 -0.04 1.46 1.50 1ekjE1 LYS 136 HG3 0.02 -0.08 -0.39 -0.04 1.46 0.97 1ekjE1 LYS 136 HD2 0.39 -0.05 -0.02 -0.04 1.69 1.97 1ekjE1 LYS 136 HD3 0.23 0.00 -0.02 -0.04 1.68 1.85 1ekjE1 LYS 136 HE2 0.09 0.03 -0.04 -0.04 2.99 3.04 1ekjE1 LYS 136 HE3 0.17 -0.03 -0.07 -0.04 2.99 3.02 1ekjE1 TYR 137 H -0.89 0.46 0.14 -0.55 8.29 7.45 1ekjE1 TYR 137 HA -1.25 0.00 0.29 -0.75 4.56 2.85 1ekjE1 TYR 137 HB2 -1.23 -0.05 0.10 -0.04 3.06 1.85 1ekjE1 TYR 137 HB3 -0.58 0.23 0.25 -0.04 2.98 2.83 1ekjE1 TYR 137 HD2 -0.51 0.01 -0.09 -0.04 7.15 6.52 1ekjE1 TYR 137 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.77 1ekjE1 ASP 138 H -0.17 0.51 -0.04 -0.55 8.40 8.15 1ekjE1 ASP 138 HA -0.09 0.04 0.55 -0.75 4.63 4.37 1ekjE1 ASP 138 HB2 -0.10 0.16 0.29 -0.04 2.71 3.02 1ekjE1 ASP 138 HB3 -0.05 -0.06 0.04 -0.04 2.70 2.59 1ekjE1 LYS 139 H -0.10 0.18 -0.32 -0.55 8.42 7.62 1ekjE1 LYS 139 HA -0.05 0.00 0.39 -0.75 4.32 3.91 1ekjE1 LYS 139 HB2 -0.07 0.07 -0.27 -0.04 1.87 1.56 1ekjE1 LYS 139 HB3 -0.04 -0.05 0.17 -0.04 1.79 1.83 1ekjE1 LYS 139 HG2 -0.05 -0.07 0.04 -0.04 1.46 1.34 1ekjE1 LYS 139 HG3 -0.08 0.18 0.07 -0.04 1.46 1.59 1ekjE1 LYS 139 HD2 -0.07 0.12 0.11 -0.04 1.69 1.81 1ekjE1 LYS 139 HD3 -0.05 -0.03 0.07 -0.04 1.68 1.63 1ekjE1 LYS 139 HE2 -0.05 -0.04 0.01 -0.04 2.99 2.88 1ekjE1 LYS 139 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.83 1ekjE1 ASN 140 H -0.04 0.27 -1.16 -0.55 8.53 7.05 1ekjE1 ASN 140 HA -0.02 -0.01 0.39 -0.75 4.76 4.37 1ekjE1 ASN 140 HB2 0.02 0.19 -0.24 -0.04 2.88 2.81 1ekjE1 ASN 140 HB3 0.08 -0.03 0.12 -0.04 2.79 2.92 1ekjE1 ASN 140 HD21 -0.05 -0.04 0.07 -0.04 7.03 6.98 1ekjE1 ASN 140 HD22 -0.02 0.09 0.06 -0.04 7.74 7.83 1ekjE1 PRO 141 HA -0.10 0.12 0.44 -0.51 4.44 4.38 1ekjE1 PRO 141 HB2 -0.04 -0.00 0.07 -0.04 2.28 2.26 1ekjE1 PRO 141 HB3 -0.07 0.09 0.18 -0.04 2.02 2.17 1ekjE1 PRO 141 HG2 -0.03 -0.03 -0.01 -0.04 2.03 1.92 1ekjE1 PRO 141 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 1ekjE1 PRO 141 HD2 -0.03 0.05 0.11 -0.04 3.68 3.76 1ekjE1 PRO 141 HD3 -0.05 0.57 0.27 -0.04 3.65 4.40 1ekjE1 ALA 142 H -0.04 0.08 -0.49 -0.55 8.40 7.40 1ekjE1 ALA 142 HA -0.03 0.11 0.45 -0.75 4.34 4.10 1ekjE1 ALA 142 HB3 -0.04 -0.00 0.07 -0.04 1.41 1.39 1ekjE1 LEU 143 H -0.10 0.14 0.00 -0.55 8.37 7.86 1ekjE1 LEU 143 HA -0.12 0.06 0.41 -0.75 4.35 3.94 1ekjE1 LEU 143 HB2 -0.18 -0.00 0.14 -0.04 1.64 1.56 1ekjE1 LEU 143 HB3 -0.35 0.11 0.19 -0.04 1.64 1.55 1ekjE1 LEU 143 HG -0.71 -0.01 -0.25 -0.04 1.64 0.63 1ekjE1 LEU 143 HD13 -0.15 0.01 0.03 -0.04 0.93 0.79 1ekjE1 LEU 143 HD23 -0.29 0.02 0.02 -0.04 0.89 0.59 1ekjE1 TYR 144 H -0.22 0.45 -0.06 -0.55 8.29 7.91 1ekjE1 TYR 144 HA -0.01 0.00 0.39 -0.75 4.56 4.18 1ekjE1 TYR 144 HB2 -0.43 0.12 0.06 -0.04 3.06 2.76 1ekjE1 TYR 144 HB3 -0.39 -0.03 0.03 -0.04 2.98 2.55 1ekjE1 TYR 144 HD2 -0.04 0.16 -0.01 -0.04 7.15 7.21 1ekjE1 TYR 144 HE2 0.12 0.03 -0.19 -0.04 6.85 6.76 1ekjE1 GLY 145 H -0.03 0.34 -0.58 -0.55 8.43 7.61 1ekjE1 GLY 145 HA2 0.03 -0.00 0.47 -0.51 4.01 4.00 1ekjE1 GLY 145 HA3 -0.00 0.10 0.36 -0.51 4.01 3.96 1ekjE1 GLU 146 H -0.02 0.39 -0.14 -0.55 8.60 8.28 1ekjE1 GLU 146 HA 0.01 0.08 0.63 -0.75 4.29 4.25 1ekjE1 GLU 146 HB2 -0.03 0.11 0.22 -0.04 2.09 2.36 1ekjE1 GLU 146 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.93 1ekjE1 GLU 146 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 1ekjE1 GLU 146 HG3 -0.02 -0.04 0.00 -0.04 2.34 2.24 1ekjE1 LEU 147 H -0.01 0.62 0.16 -0.55 8.37 8.58 1ekjE1 LEU 147 HA 0.04 0.20 0.45 -0.75 4.35 4.28 1ekjE1 LEU 147 HB2 0.08 -0.01 0.07 -0.04 1.64 1.75 1ekjE1 LEU 147 HB3 0.11 -0.06 -0.02 -0.04 1.64 1.62 1ekjE1 LEU 147 HG -0.10 0.12 0.00 -0.04 1.64 1.63 1ekjE1 LEU 147 HD13 -0.16 -0.01 -0.16 -0.04 0.93 0.55 1ekjE1 LEU 147 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1ekjE1 ALA 148 H 0.08 0.30 -0.68 -0.55 8.40 7.56 1ekjE1 ALA 148 HA 0.12 -0.04 0.34 -0.75 4.34 4.01 1ekjE1 ALA 148 HB3 0.11 0.05 0.08 -0.04 1.41 1.60 1ekjE1 LYS 149 H 0.05 0.68 -0.48 -0.55 8.42 8.12 1ekjE1 LYS 149 HA 0.04 0.06 0.80 -0.75 4.32 4.47 1ekjE1 LYS 149 HB2 0.03 0.11 0.09 -0.04 1.87 2.05 1ekjE1 LYS 149 HB3 0.02 -0.12 0.11 -0.04 1.79 1.76 1ekjE1 LYS 149 HG2 0.03 -0.11 -0.01 -0.04 1.46 1.33 1ekjE1 LYS 149 HG3 0.04 -0.01 -0.09 -0.04 1.46 1.35 1ekjE1 LYS 149 HD2 0.02 0.11 0.07 -0.04 1.69 1.84 1ekjE1 LYS 149 HD3 0.02 -0.03 0.20 -0.04 1.68 1.82 1ekjE1 LYS 149 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1ekjE1 LYS 149 HE3 0.02 -0.05 0.02 -0.04 2.99 2.93 1ekjE1 GLY 150 H 0.05 0.44 0.05 -0.55 8.43 8.42 1ekjE1 GLY 150 HA2 0.05 -0.03 0.30 -0.51 4.01 3.82 1ekjE1 GLY 150 HA3 0.03 0.08 0.49 -0.51 4.01 4.10 1ekjE1 GLN 151 H 0.05 0.24 0.21 -0.55 8.47 8.42 1ekjE1 GLN 151 HA 0.05 0.16 0.85 -0.75 4.36 4.67 1ekjE1 GLN 151 HB2 0.09 -0.05 0.11 -0.04 2.15 2.26 1ekjE1 GLN 151 HB3 0.09 0.01 -0.07 -0.04 2.02 2.01 1ekjE1 GLN 151 HG2 0.10 -0.04 0.02 -0.04 2.40 2.44 1ekjE1 GLN 151 HG3 0.06 0.11 -0.25 -0.04 2.39 2.26 1ekjE1 GLN 151 HE21 0.32 -0.05 -0.03 -0.04 6.97 7.16 1ekjE1 GLN 151 HE22 0.21 0.01 -0.03 -0.04 7.69 7.84 1ekjE1 SER 152 H 0.04 0.15 0.01 -0.55 8.46 8.12 1ekjE1 SER 152 HA -0.01 0.19 0.49 -0.75 4.49 4.42 1ekjE1 SER 152 HB2 -0.01 0.08 0.13 -0.04 3.95 4.11 1ekjE1 SER 152 HB3 -0.01 0.09 -0.03 -0.04 3.93 3.94 1ekjE1 PRO 153 HA 0.12 0.22 0.59 -0.51 4.44 4.86 1ekjE1 PRO 153 HB2 0.16 0.09 -0.16 -0.04 2.28 2.32 1ekjE1 PRO 153 HB3 0.13 -0.13 -0.42 -0.04 2.02 1.56 1ekjE1 PRO 153 HG2 0.04 0.09 0.01 -0.04 2.03 2.13 1ekjE1 PRO 153 HG3 0.16 -0.09 -0.04 -0.04 2.03 2.01 1ekjE1 PRO 153 HD2 0.01 0.19 0.01 -0.04 3.68 3.84 1ekjE1 PRO 153 HD3 0.08 -0.03 0.03 -0.04 3.65 3.69 1ekjE1 PRO 154 HA -0.06 0.20 0.72 -0.51 4.44 4.80 1ekjE1 PRO 154 HB2 -0.34 -0.06 0.08 -0.04 2.28 1.92 1ekjE1 PRO 154 HB3 -0.06 0.07 0.16 -0.04 2.02 2.14 1ekjE1 PRO 154 HG2 0.44 -0.01 0.15 -0.04 2.03 2.57 1ekjE1 PRO 154 HG3 0.16 -0.02 0.13 -0.04 2.03 2.25 1ekjE1 PRO 154 HD2 0.24 0.14 0.46 -0.04 3.68 4.48 1ekjE1 PRO 154 HD3 0.10 0.21 0.29 -0.04 3.65 4.20 1ekjE1 PHE 155 H 0.35 0.41 0.06 -0.55 8.34 8.60 1ekjE1 PHE 155 HA 0.06 0.21 1.18 -0.75 4.62 5.31 1ekjE1 PHE 155 HB2 0.04 0.05 0.06 -0.04 3.15 3.25 1ekjE1 PHE 155 HB3 0.00 -0.03 -0.14 -0.04 3.06 2.84 1ekjE1 PHE 155 HD2 0.19 0.07 -0.03 -0.04 7.28 7.47 1ekjE1 PHE 155 HE2 0.11 -0.01 -0.07 -0.04 7.38 7.37 1ekjE1 PHE 155 HZ 0.05 -0.01 -0.07 -0.04 7.32 7.25 1ekjE1 MET 156 H 0.19 0.46 0.21 -0.55 8.47 8.78 1ekjE1 MET 156 HA 0.14 0.26 0.94 -0.75 4.52 5.11 1ekjE1 MET 156 HB2 0.12 -0.00 0.06 -0.04 2.15 2.29 1ekjE1 MET 156 HB3 0.13 0.10 0.30 -0.04 2.03 2.51 1ekjE1 MET 156 HG2 0.11 -0.09 -0.28 -0.04 2.63 2.32 1ekjE1 MET 156 HG3 0.06 0.09 0.02 -0.04 2.56 2.69 1ekjE1 MET 156 HE3 -0.10 -0.01 -0.22 -0.04 2.10 1.72 1ekjE1 VAL 157 H -0.09 0.60 0.28 -0.55 8.24 8.47 1ekjE1 VAL 157 HA 0.06 0.32 1.26 -0.75 4.13 5.02 1ekjE1 VAL 157 HB -0.21 -0.08 -0.08 -0.04 2.12 1.71 1ekjE1 VAL 157 HG13 -0.04 -0.01 -0.24 -0.04 0.97 0.64 1ekjE1 VAL 157 HG23 -0.26 -0.01 -0.32 -0.04 0.95 0.32 1ekjE1 PHE 158 H 0.22 0.81 0.46 -0.55 8.34 9.27 1ekjE1 PHE 158 HA 0.01 0.24 0.99 -0.75 4.62 5.11 1ekjE1 PHE 158 HB2 0.02 -0.03 0.22 -0.04 3.15 3.32 1ekjE1 PHE 158 HB3 0.04 -0.00 -0.06 -0.04 3.06 3.00 1ekjE1 PHE 158 HD2 0.04 0.02 -0.22 -0.04 7.28 7.08 1ekjE1 PHE 158 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.25 1ekjE1 PHE 158 HZ -0.00 -0.01 -0.09 -0.04 7.32 7.17 1ekjE1 ALA 159 H 0.07 0.62 0.39 -0.55 8.40 8.93 1ekjE1 ALA 159 HA 0.15 0.33 0.88 -0.75 4.34 4.94 1ekjE1 ALA 159 HB3 0.06 0.01 0.03 -0.04 1.41 1.48 1ekjE1 CYS 160 H 0.21 0.21 0.19 -0.55 8.50 8.56 1ekjE1 CYS 160 HA 0.17 0.06 0.64 -0.75 4.58 4.70 1ekjE1 CYS 160 HB2 0.30 0.09 0.15 -0.04 2.97 3.47 1ekjE1 CYS 160 HB3 0.35 0.11 0.11 -0.04 2.97 3.50 1ekjE1 SER 161 H 0.11 0.15 0.16 -0.55 8.46 8.34 1ekjE1 SER 161 HA 0.02 0.20 0.35 -0.75 4.49 4.30 1ekjE1 SER 161 HB2 0.04 -0.15 -0.07 -0.04 3.95 3.73 1ekjE1 SER 161 HB3 -0.00 0.06 -0.06 -0.04 3.93 3.89 1ekjE1 ASP 162 H 0.12 -0.14 -0.23 -0.55 8.40 7.59 1ekjE1 ASP 162 HA 0.04 -0.02 0.34 -0.75 4.63 4.24 1ekjE1 ASP 162 HB2 0.20 -0.12 0.10 -0.04 2.71 2.85 1ekjE1 ASP 162 HB3 -0.05 0.09 -0.06 -0.04 2.70 2.65 1ekjE1 SER 163 H -0.02 0.08 0.17 -0.55 8.46 8.14 1ekjE1 SER 163 HA -0.06 0.22 0.47 -0.75 4.49 4.37 1ekjE1 SER 163 HB2 -0.07 0.05 0.12 -0.04 3.95 4.02 1ekjE1 SER 163 HB3 -0.04 0.01 0.14 -0.04 3.93 4.00 1ekjE1 ARG 164 H -0.09 -0.03 -0.36 -0.55 8.46 7.42 1ekjE1 ARG 164 HA -0.12 0.20 0.60 -0.75 4.34 4.27 1ekjE1 ARG 164 HB2 -0.31 -0.03 -0.04 -0.04 1.90 1.48 1ekjE1 ARG 164 HB3 -0.39 0.06 0.12 -0.04 1.80 1.55 1ekjE1 ARG 164 HG2 -0.22 0.08 -0.03 -0.04 1.67 1.46 1ekjE1 ARG 164 HG3 -0.16 -0.14 -0.03 -0.04 1.67 1.30 1ekjE1 ARG 164 HD2 -0.70 0.05 -0.01 -0.04 3.22 2.52 1ekjE1 ARG 164 HD3 -0.24 0.02 -0.01 -0.04 3.22 2.96 1ekjE1 VAL 165 H -0.03 0.38 -0.49 -0.55 8.24 7.55 1ekjE1 VAL 165 HA 0.15 0.26 0.90 -0.75 4.13 4.69 1ekjE1 VAL 165 HB 0.20 0.02 0.07 -0.04 2.12 2.36 1ekjE1 VAL 165 HG13 -0.14 -0.04 -0.27 -0.04 0.97 0.47 1ekjE1 VAL 165 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 1ekjE1 CYS 166 H -0.08 0.18 -0.19 -0.55 8.50 7.86 1ekjE1 CYS 166 HA -0.03 0.19 0.38 -0.75 4.58 4.37 1ekjE1 CYS 166 HB2 -0.14 0.10 0.07 -0.04 2.97 2.96 1ekjE1 CYS 166 HB3 -0.20 -0.04 0.06 -0.04 2.97 2.75 1ekjE1 PRO 167 HA 0.03 0.06 0.36 -0.51 4.44 4.37 1ekjE1 PRO 167 HB2 -0.15 0.06 -0.12 -0.04 2.28 2.04 1ekjE1 PRO 167 HB3 -0.03 0.07 0.01 -0.04 2.02 2.03 1ekjE1 PRO 167 HG2 -0.08 -0.03 0.01 -0.04 2.03 1.89 1ekjE1 PRO 167 HG3 -0.09 0.08 -0.05 -0.04 2.03 1.94 1ekjE1 PRO 167 HD2 -0.03 0.06 0.19 -0.04 3.68 3.86 1ekjE1 PRO 167 HD3 0.00 0.26 0.19 -0.04 3.65 4.07 1ekjE1 SER 168 H 0.03 0.14 -0.27 -0.55 8.46 7.81 1ekjE1 SER 168 HA 0.19 0.05 0.31 -0.75 4.49 4.29 1ekjE1 SER 168 HB2 0.10 -0.06 -0.05 -0.04 3.95 3.89 1ekjE1 SER 168 HB3 0.10 0.15 0.04 -0.04 3.93 4.18 1ekjE1 HIS 169 H 0.15 0.29 -0.71 -0.55 8.41 7.59 1ekjE1 HIS 169 HA -0.02 0.21 0.79 -0.75 4.63 4.85 1ekjE1 HIS 169 HB2 -0.03 0.08 0.07 -0.04 3.26 3.35 1ekjE1 HIS 169 HB3 -0.04 0.02 -0.12 -0.04 3.20 3.02 1ekjE1 HIS 169 HD2 -0.02 0.00 -0.04 -0.04 6.97 6.87 1ekjE1 HIS 169 HE1 -0.02 0.00 -0.07 -0.04 7.75 7.62 1ekjE1 VAL 170 H 0.03 0.42 0.05 -0.55 8.24 8.19 1ekjE1 VAL 170 HA -0.17 0.06 0.31 -0.75 4.13 3.57 1ekjE1 VAL 170 HB -0.13 0.01 -0.05 -0.04 2.12 1.91 1ekjE1 VAL 170 HG13 -0.63 -0.01 -0.08 -0.04 0.97 0.21 1ekjE1 VAL 170 HG23 -0.18 0.05 -0.11 -0.04 0.95 0.67 1ekjE1 LEU 171 H -0.00 0.41 -0.34 -0.55 8.37 7.89 1ekjE1 LEU 171 HA -0.27 0.22 0.81 -0.75 4.35 4.36 1ekjE1 LEU 171 HB2 0.29 0.04 -0.04 -0.04 1.64 1.89 1ekjE1 LEU 171 HB3 -0.36 0.01 0.06 -0.04 1.64 1.30 1ekjE1 LEU 171 HG -0.11 -0.10 -0.29 -0.04 1.64 1.10 1ekjE1 LEU 171 HD13 0.13 -0.01 -0.12 -0.04 0.93 0.88 1ekjE1 LEU 171 HD23 -0.73 0.07 -0.14 -0.04 0.89 0.04 1ekjE1 ASP 172 H -0.10 0.37 -0.46 -0.55 8.40 7.67 1ekjE1 ASP 172 HA -0.09 0.13 0.20 -0.75 4.63 4.11 1ekjE1 ASP 172 HB2 -0.15 -0.01 -0.17 -0.04 2.71 2.34 1ekjE1 ASP 172 HB3 -0.20 0.06 -0.08 -0.04 2.70 2.43 1ekjE1 PHE 173 H 0.10 -0.04 -0.48 -0.55 8.34 7.37 1ekjE1 PHE 173 HA -0.10 0.08 0.48 -0.75 4.62 4.34 1ekjE1 PHE 173 HB2 -0.08 -0.14 -0.09 -0.04 3.15 2.81 1ekjE1 PHE 173 HB3 -0.06 0.01 -0.16 -0.04 3.06 2.81 1ekjE1 PHE 173 HD2 -0.14 -0.00 -0.22 -0.04 7.28 6.88 1ekjE1 PHE 173 HE2 -0.65 -0.00 -0.14 -0.04 7.38 6.55 1ekjE1 PHE 173 HZ -1.03 -0.02 -0.13 -0.04 7.32 6.10 1ekjE1 GLN 174 H 0.05 0.11 0.18 -0.55 8.47 8.26 1ekjE1 GLN 174 HA 0.07 0.17 0.63 -0.75 4.36 4.47 1ekjE1 GLN 174 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 1ekjE1 GLN 174 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1ekjE1 GLN 174 HG2 -0.04 0.08 0.05 -0.04 2.40 2.46 1ekjE1 GLN 174 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.33 1ekjE1 GLN 174 HE21 -0.03 -0.06 -0.14 -0.04 6.97 6.69 1ekjE1 GLN 174 HE22 -0.06 0.34 -0.14 -0.04 7.69 7.79 1ekjE1 PRO 175 HA 0.10 -0.01 0.49 -0.51 4.44 4.50 1ekjE1 PRO 175 HB2 0.16 0.06 -0.01 -0.04 2.28 2.45 1ekjE1 PRO 175 HB3 0.22 0.02 0.09 -0.04 2.02 2.31 1ekjE1 PRO 175 HG2 -0.07 0.04 0.10 -0.04 2.03 2.05 1ekjE1 PRO 175 HG3 0.25 0.04 0.05 -0.04 2.03 2.33 1ekjE1 PRO 175 HD2 0.06 0.10 0.21 -0.04 3.68 4.01 1ekjE1 PRO 175 HD3 0.15 0.15 0.16 -0.04 3.65 4.07 1ekjE1 GLY 176 H 0.09 0.12 0.16 -0.55 8.43 8.25 1ekjE1 GLY 176 HA2 0.08 0.00 0.33 -0.51 4.01 3.91 1ekjE1 GLY 176 HA3 0.05 0.20 0.67 -0.51 4.01 4.42 1ekjE1 GLU 177 H 0.12 0.37 -0.22 -0.55 8.60 8.33 1ekjE1 GLU 177 HA 0.19 0.18 0.68 -0.75 4.29 4.59 1ekjE1 GLU 177 HB2 0.24 0.34 0.11 -0.04 2.09 2.75 1ekjE1 GLU 177 HB3 0.54 -0.05 -0.08 -0.04 1.99 2.36 1ekjE1 GLU 177 HG2 0.19 0.03 0.04 -0.04 2.34 2.56 1ekjE1 GLU 177 HG3 0.10 0.03 -0.07 -0.04 2.34 2.35 1ekjE1 ALA 178 H 0.08 0.09 -0.01 -0.55 8.40 8.01 1ekjE1 ALA 178 HA 0.10 0.34 0.85 -0.75 4.34 4.88 1ekjE1 ALA 178 HB3 -0.52 -0.00 -0.25 -0.04 1.41 0.59 1ekjE1 PHE 179 H 0.19 0.73 0.25 -0.55 8.34 8.95 1ekjE1 PHE 179 HA -0.03 0.02 0.57 -0.75 4.62 4.43 1ekjE1 PHE 179 HB2 0.02 0.08 0.12 -0.04 3.15 3.33 1ekjE1 PHE 179 HB3 -0.01 -0.00 0.27 -0.04 3.06 3.27 1ekjE1 PHE 179 HD2 0.01 -0.02 -0.04 -0.04 7.28 7.19 1ekjE1 PHE 179 HE2 0.04 0.02 -0.00 -0.04 7.38 7.40 1ekjE1 PHE 179 HZ -0.01 -0.04 -0.02 -0.04 7.32 7.21 1ekjE1 VAL 180 H -0.33 0.16 0.17 -0.55 8.24 7.69 1ekjE1 VAL 180 HA -0.26 0.27 1.22 -0.75 4.13 4.61 1ekjE1 VAL 180 HB -0.20 -0.04 0.00 -0.04 2.12 1.84 1ekjE1 VAL 180 HG13 -0.17 -0.02 -0.23 -0.04 0.97 0.52 1ekjE1 VAL 180 HG23 -0.21 0.05 -0.26 -0.04 0.95 0.49 1ekjE1 VAL 181 H -0.35 0.81 0.41 -0.55 8.24 8.56 1ekjE1 VAL 181 HA -0.27 0.14 0.95 -0.75 4.13 4.21 1ekjE1 VAL 181 HB -1.00 0.05 0.14 -0.04 2.12 1.27 1ekjE1 VAL 181 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.73 1ekjE1 VAL 181 HG23 -0.36 0.00 -0.15 -0.04 0.95 0.41 1ekjE1 ARG 182 H -0.11 0.25 0.14 -0.55 8.46 8.18 1ekjE1 ARG 182 HA 0.02 0.45 0.98 -0.75 4.34 5.04 1ekjE1 ARG 182 HB2 -0.06 -0.04 0.03 -0.04 1.90 1.79 1ekjE1 ARG 182 HB3 -0.01 -0.01 -0.15 -0.04 1.80 1.59 1ekjE1 ARG 182 HG2 -0.04 0.11 -0.16 -0.04 1.67 1.54 1ekjE1 ARG 182 HG3 -0.10 -0.08 -0.46 -0.04 1.67 0.99 1ekjE1 ARG 182 HD2 -0.06 -0.06 -0.10 -0.04 3.22 2.96 1ekjE1 ARG 182 HD3 -0.06 -0.03 -0.09 -0.04 3.22 2.99 1ekjE1 ASN 183 H 0.11 0.43 0.25 -0.55 8.53 8.77 1ekjE1 ASN 183 HA -0.04 0.14 0.56 -0.75 4.76 4.68 1ekjE1 ASN 183 HB2 -0.10 -0.10 0.15 -0.04 2.88 2.80 1ekjE1 ASN 183 HB3 0.01 0.15 -0.10 -0.04 2.79 2.80 1ekjE1 ASN 183 HD21 0.48 0.43 -0.10 -0.04 7.03 7.79 1ekjE1 ASN 183 HD22 0.32 -0.04 -0.15 -0.04 7.74 7.83 1ekjE1 VAL 184 H -0.04 0.23 0.15 -0.55 8.24 8.03 1ekjE1 VAL 184 HA 0.16 -0.10 0.59 -0.75 4.13 4.03 1ekjE1 VAL 184 HB 0.28 0.09 0.15 -0.04 2.12 2.60 1ekjE1 VAL 184 HG13 0.25 -0.01 -0.03 -0.04 0.97 1.14 1ekjE1 VAL 184 HG23 -0.00 0.02 0.08 -0.04 0.95 1.00 1ekjE1 ALA 185 H 0.20 -0.00 0.31 -0.55 8.40 8.36 1ekjE1 ALA 185 HA 0.12 -0.05 0.35 -0.75 4.34 4.01 1ekjE1 ALA 185 HB3 0.12 0.03 -0.04 -0.04 1.41 1.48 1ekjE1 ASN 186 H 0.21 0.20 -0.41 -0.55 8.53 7.98 1ekjE1 ASN 186 HA 0.24 0.05 -0.02 -0.75 4.76 4.27 1ekjE1 ASN 186 HB2 0.17 0.07 -0.13 -0.04 2.88 2.95 1ekjE1 ASN 186 HB3 0.18 -0.21 -0.37 -0.04 2.79 2.34 1ekjE1 ASN 186 HD21 0.07 -0.12 -0.14 -0.04 7.03 6.80 1ekjE1 ASN 186 HD22 0.07 0.01 -0.18 -0.04 7.74 7.60 1ekjE1 LEU 187 H 0.29 0.07 -0.45 -0.55 8.37 7.73 1ekjE1 LEU 187 HA -0.06 0.18 0.58 -0.75 4.35 4.29 1ekjE1 LEU 187 HB2 -0.21 -0.05 -0.07 -0.04 1.64 1.28 1ekjE1 LEU 187 HB3 -0.39 0.03 -0.17 -0.04 1.64 1.06 1ekjE1 LEU 187 HG -0.01 0.07 -0.19 -0.04 1.64 1.47 1ekjE1 LEU 187 HD13 -0.40 -0.01 -0.11 -0.04 0.93 0.37 1ekjE1 LEU 187 HD23 -0.14 0.01 -0.10 -0.04 0.89 0.61 1ekjE1 VAL 188 H -0.19 0.22 0.07 -0.55 8.24 7.78 1ekjE1 VAL 188 HA -0.17 0.15 0.77 -0.75 4.13 4.12 1ekjE1 VAL 188 HB -0.29 0.03 0.15 -0.04 2.12 1.97 1ekjE1 VAL 188 HG13 -0.33 0.02 -0.17 -0.04 0.97 0.45 1ekjE1 VAL 188 HG23 -1.06 0.01 -0.19 -0.04 0.95 -0.33 1ekjE1 PRO 189 HA -0.30 0.16 0.71 -0.51 4.44 4.50 1ekjE1 PRO 189 HB2 -1.29 0.12 -0.02 -0.04 2.28 1.05 1ekjE1 PRO 189 HB3 -0.97 -0.03 0.02 -0.04 2.02 1.00 1ekjE1 PRO 189 HG2 -0.17 0.04 -0.00 -0.04 2.03 1.85 1ekjE1 PRO 189 HG3 -0.38 -0.04 0.02 -0.04 2.03 1.59 1ekjE1 PRO 189 HD2 0.03 0.06 0.14 -0.04 3.68 3.88 1ekjE1 PRO 189 HD3 -0.19 0.12 -0.16 -0.04 3.65 3.37 1ekjE1 PRO 190 HA 0.03 0.17 0.38 -0.51 4.44 4.51 1ekjE1 PRO 190 HB2 -0.00 0.07 0.05 -0.04 2.28 2.35 1ekjE1 PRO 190 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 1ekjE1 PRO 190 HG2 0.14 0.01 -0.07 -0.04 2.03 2.07 1ekjE1 PRO 190 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 1ekjE1 PRO 190 HD2 -0.19 0.02 0.16 -0.04 3.68 3.63 1ekjE1 PRO 190 HD3 -0.10 0.16 0.20 -0.04 3.65 3.87 1ekjE1 TYR 191 H -0.32 0.15 0.08 -0.55 8.29 7.65 1ekjE1 TYR 191 HA -0.53 -0.03 0.31 -0.75 4.56 3.56 1ekjE1 TYR 191 HB2 -0.93 0.16 0.00 -0.04 3.06 2.25 1ekjE1 TYR 191 HB3 -0.32 -0.01 0.13 -0.04 2.98 2.75 1ekjE1 TYR 191 HD2 -0.32 -0.02 -0.13 -0.04 7.15 6.64 1ekjE1 TYR 191 HE2 0.06 -0.05 0.01 -0.04 6.85 6.83 1ekjE1 ASP 192 H -0.18 0.13 -0.05 -0.55 8.40 7.75 1ekjE1 ASP 192 HA 0.10 0.07 0.48 -0.75 4.63 4.52 1ekjE1 ASP 192 HB2 0.21 0.35 -0.35 -0.04 2.71 2.88 1ekjE1 ASP 192 HB3 0.18 -0.10 0.04 -0.04 2.70 2.79 1ekjE1 GLN 193 H 0.01 0.25 0.09 -0.55 8.47 8.27 1ekjE1 GLN 193 HA -0.03 0.08 0.39 -0.75 4.36 4.05 1ekjE1 GLN 193 HB2 0.05 0.01 0.07 -0.04 2.15 2.24 1ekjE1 GLN 193 HB3 0.03 0.06 0.05 -0.04 2.02 2.12 1ekjE1 GLN 193 HG2 -0.02 0.05 0.02 -0.04 2.40 2.40 1ekjE1 GLN 193 HG3 -0.14 -0.08 0.03 -0.04 2.39 2.16 1ekjE1 GLN 193 HE21 0.15 0.03 0.00 -0.04 6.97 7.11 1ekjE1 GLN 193 HE22 0.12 0.01 -0.00 -0.04 7.69 7.77 1ekjE1 ALA 194 H 0.00 0.04 -0.20 -0.55 8.40 7.69 1ekjE1 ALA 194 HA 0.00 0.19 0.65 -0.75 4.34 4.43 1ekjE1 ALA 194 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 1ekjE1 LYS 195 H -0.12 0.03 -0.11 -0.55 8.42 7.67 1ekjE1 LYS 195 HA -0.13 0.27 0.93 -0.75 4.32 4.64 1ekjE1 LYS 195 HB2 -0.67 0.03 0.01 -0.04 1.87 1.19 1ekjE1 LYS 195 HB3 -0.72 0.03 0.06 -0.04 1.79 1.11 1ekjE1 LYS 195 HG2 -0.13 0.04 -0.05 -0.04 1.46 1.28 1ekjE1 LYS 195 HG3 -0.13 -0.10 -0.11 -0.04 1.46 1.08 1ekjE1 LYS 195 HD2 -0.08 0.01 -0.02 -0.04 1.69 1.56 1ekjE1 LYS 195 HD3 -0.15 0.01 -0.02 -0.04 1.68 1.48 1ekjE1 LYS 195 HE2 -0.55 0.02 -0.03 -0.04 2.99 2.39 1ekjE1 LYS 195 HE3 -0.15 -0.02 0.00 -0.04 2.99 2.79 1ekjE1 TYR 196 H 0.03 0.47 -0.08 -0.55 8.29 8.15 1ekjE1 TYR 196 HA 0.16 0.18 0.94 -0.75 4.56 5.09 1ekjE1 TYR 196 HB2 0.10 0.11 0.06 -0.04 3.06 3.29 1ekjE1 TYR 196 HB3 0.20 -0.11 0.17 -0.04 2.98 3.20 1ekjE1 TYR 196 HD2 0.21 0.09 -0.04 -0.04 7.15 7.36 1ekjE1 TYR 196 HE2 0.18 0.00 -0.04 -0.04 6.85 6.95 1ekjE1 ALA 197 H 0.09 0.26 -0.17 -0.55 8.40 8.04 1ekjE1 ALA 197 HA 0.08 0.02 0.36 -0.75 4.34 4.05 1ekjE1 ALA 197 HB3 0.05 0.09 0.09 -0.04 1.41 1.59 1ekjE1 GLY 198 H 0.13 0.09 -0.37 -0.55 8.43 7.73 1ekjE1 GLY 198 HA2 0.06 0.08 0.32 -0.51 4.01 3.95 1ekjE1 GLY 198 HA3 0.08 0.04 0.25 -0.51 4.01 3.87 1ekjE1 THR 199 H 0.23 0.15 -0.08 -0.55 8.28 8.03 1ekjE1 THR 199 HA 0.21 0.05 0.43 -0.75 4.39 4.33 1ekjE1 THR 199 HB 0.25 0.09 0.12 -0.04 4.32 4.73 1ekjE1 THR 199 HG23 0.17 0.01 -0.08 -0.04 1.22 1.29 1ekjE1 GLY 200 H 0.22 0.50 -0.13 -0.55 8.43 8.47 1ekjE1 GLY 200 HA2 0.27 0.03 0.29 -0.51 4.01 4.10 1ekjE1 GLY 200 HA3 0.23 0.01 0.22 -0.51 4.01 3.96 1ekjE1 ALA 201 H 0.12 0.78 -0.11 -0.55 8.40 8.64 1ekjE1 ALA 201 HA 0.09 -0.00 0.47 -0.75 4.34 4.15 1ekjE1 ALA 201 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 1ekjE1 ALA 202 H 0.12 0.43 -0.20 -0.55 8.40 8.21 1ekjE1 ALA 202 HA 0.26 0.03 0.41 -0.75 4.34 4.29 1ekjE1 ALA 202 HB3 0.11 0.03 0.08 -0.04 1.41 1.58 1ekjE1 ILE 203 H 0.16 0.56 -0.06 -0.55 8.25 8.36 1ekjE1 ILE 203 HA 0.17 0.05 0.43 -0.75 4.18 4.08 1ekjE1 ILE 203 HB 0.09 0.04 0.08 -0.04 1.89 2.06 1ekjE1 ILE 203 HG12 0.23 -0.01 -0.03 -0.04 1.49 1.63 1ekjE1 ILE 203 HG13 0.18 0.14 0.04 -0.04 1.21 1.53 1ekjE1 ILE 203 HG23 0.18 -0.01 -0.15 -0.04 0.93 0.91 1ekjE1 ILE 203 HD13 -0.58 -0.02 -0.11 -0.04 0.88 0.13 1ekjE1 GLU 204 H 0.12 0.60 -0.17 -0.55 8.60 8.61 1ekjE1 GLU 204 HA -0.63 -0.03 0.36 -0.75 4.29 3.23 1ekjE1 GLU 204 HB2 -0.06 0.06 0.13 -0.04 2.09 2.18 1ekjE1 GLU 204 HB3 0.01 0.09 0.16 -0.04 1.99 2.20 1ekjE1 GLU 204 HG2 -0.09 0.01 -0.17 -0.04 2.34 2.05 1ekjE1 GLU 204 HG3 -0.60 -0.06 0.02 -0.04 2.34 1.66 1ekjE1 TYR 205 H 0.15 0.63 -0.11 -0.55 8.29 8.41 1ekjE1 TYR 205 HA 0.03 -0.00 0.42 -0.75 4.56 4.25 1ekjE1 TYR 205 HB2 -0.06 0.06 0.15 -0.04 3.06 3.17 1ekjE1 TYR 205 HB3 -0.05 0.07 0.12 -0.04 2.98 3.08 1ekjE1 TYR 205 HD2 -0.52 0.00 -0.07 -0.04 7.15 6.52 1ekjE1 TYR 205 HE2 -0.16 0.01 -0.03 -0.04 6.85 6.63 1ekjE1 ALA 206 H -0.03 0.54 -0.20 -0.55 8.40 8.17 1ekjE1 ALA 206 HA -0.53 0.01 0.43 -0.75 4.34 3.49 1ekjE1 ALA 206 HB3 -0.07 0.01 0.10 -0.04 1.41 1.41 1ekjE1 VAL 207 H -0.03 0.60 0.00 -0.55 8.24 8.27 1ekjE1 VAL 207 HA -0.03 0.10 0.35 -0.75 4.13 3.80 1ekjE1 VAL 207 HB 0.04 -0.03 0.06 -0.04 2.12 2.15 1ekjE1 VAL 207 HG13 0.10 0.02 -0.25 -0.04 0.97 0.80 1ekjE1 VAL 207 HG23 0.13 -0.00 -0.05 -0.04 0.95 0.98 1ekjE1 LEU 208 H -0.17 0.56 0.00 -0.55 8.37 8.21 1ekjE1 LEU 208 HA -0.17 0.19 0.67 -0.75 4.35 4.30 1ekjE1 LEU 208 HB2 -0.25 0.10 0.09 -0.04 1.64 1.53 1ekjE1 LEU 208 HB3 -0.33 -0.04 0.04 -0.04 1.64 1.27 1ekjE1 LEU 208 HG -0.36 -0.04 0.01 -0.04 1.64 1.20 1ekjE1 LEU 208 HD13 -0.29 -0.04 -0.00 -0.04 0.93 0.55 1ekjE1 LEU 208 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 1ekjE1 HIS 209 H -0.20 0.31 -0.06 -0.55 8.41 7.91 1ekjE1 HIS 209 HA -0.23 0.15 0.91 -0.75 4.63 4.70 1ekjE1 HIS 209 HB2 -1.04 0.18 0.27 -0.04 3.26 2.63 1ekjE1 HIS 209 HB3 -0.59 -0.04 0.05 -0.04 3.20 2.59 1ekjE1 HIS 209 HD2 -0.12 0.01 0.01 -0.04 6.97 6.83 1ekjE1 HIS 209 HE1 -0.05 -0.06 -0.08 -0.04 7.75 7.51 1ekjE1 LEU 210 H -0.39 0.49 0.24 -0.55 8.37 8.16 1ekjE1 LEU 210 HA -0.18 0.11 0.61 -0.75 4.35 4.13 1ekjE1 LEU 210 HB2 -0.32 0.04 0.14 -0.04 1.64 1.46 1ekjE1 LEU 210 HB3 -0.16 -0.00 0.07 -0.04 1.64 1.51 1ekjE1 LEU 210 HG -0.64 0.01 -0.04 -0.04 1.64 0.93 1ekjE1 LEU 210 HD13 -0.38 -0.04 -0.04 -0.04 0.93 0.44 1ekjE1 LEU 210 HD23 -0.08 0.01 -0.08 -0.04 0.89 0.70 1ekjE1 LYS 211 H -0.17 0.03 -0.46 -0.55 8.42 7.27 1ekjE1 LYS 211 HA -0.09 0.22 0.33 -0.75 4.32 4.03 1ekjE1 LYS 211 HB2 -0.07 0.10 0.10 -0.04 1.87 1.96 1ekjE1 LYS 211 HB3 -0.06 -0.06 0.13 -0.04 1.79 1.76 1ekjE1 LYS 211 HG2 -0.11 0.05 -0.65 -0.04 1.46 0.70 1ekjE1 LYS 211 HG3 -0.07 -0.09 -0.15 -0.04 1.46 1.11 1ekjE1 LYS 211 HD2 -0.07 -0.08 -0.01 -0.04 1.69 1.49 1ekjE1 LYS 211 HD3 -0.11 0.13 -0.09 -0.04 1.68 1.57 1ekjE1 LYS 211 HE2 -0.14 0.14 -0.00 -0.04 2.99 2.95 1ekjE1 LYS 211 HE3 -0.08 -0.10 -0.01 -0.04 2.99 2.76 1ekjE1 VAL 212 H -0.09 0.16 -0.19 -0.55 8.24 7.57 1ekjE1 VAL 212 HA -0.04 0.26 0.37 -0.75 4.13 3.96 1ekjE1 VAL 212 HB 0.01 -0.03 -0.17 -0.04 2.12 1.88 1ekjE1 VAL 212 HG13 -0.03 0.05 -0.20 -0.04 0.97 0.75 1ekjE1 VAL 212 HG23 0.01 -0.04 -0.31 -0.04 0.95 0.56 1ekjE1 SER 213 H -0.09 0.55 0.42 -0.55 8.46 8.79 1ekjE1 SER 213 HA -0.04 0.43 1.00 -0.75 4.49 5.13 1ekjE1 SER 213 HB2 -0.18 -0.07 0.08 -0.04 3.95 3.73 1ekjE1 SER 213 HB3 -0.08 -0.05 0.11 -0.04 3.93 3.87 1ekjE1 ASN 214 H -0.08 0.38 0.35 -0.55 8.53 8.63 1ekjE1 ASN 214 HA -0.00 0.24 1.00 -0.75 4.76 5.25 1ekjE1 ASN 214 HB2 -0.20 -0.05 0.05 -0.04 2.88 2.63 1ekjE1 ASN 214 HB3 0.07 -0.05 -0.02 -0.04 2.79 2.75 1ekjE1 ASN 214 HD21 -0.26 0.02 -0.16 -0.04 7.03 6.58 1ekjE1 ASN 214 HD22 -0.47 0.08 -0.16 -0.04 7.74 7.15 1ekjE1 ILE 215 H 0.07 0.54 0.32 -0.55 8.25 8.63 1ekjE1 ILE 215 HA 0.15 0.22 0.93 -0.75 4.18 4.73 1ekjE1 ILE 215 HB 0.08 0.02 0.15 -0.04 1.89 2.09 1ekjE1 ILE 215 HG12 0.16 -0.02 0.02 -0.04 1.49 1.60 1ekjE1 ILE 215 HG13 0.08 0.07 -0.41 -0.04 1.21 0.91 1ekjE1 ILE 215 HG23 0.19 -0.03 -0.18 -0.04 0.93 0.87 1ekjE1 ILE 215 HD13 0.10 -0.01 -0.10 -0.04 0.88 0.82 1ekjE1 VAL 216 H 0.17 0.85 0.40 -0.55 8.24 9.11 1ekjE1 VAL 216 HA 0.05 0.33 1.16 -0.75 4.13 4.92 1ekjE1 VAL 216 HB 0.12 -0.07 0.06 -0.04 2.12 2.18 1ekjE1 VAL 216 HG13 0.07 -0.01 -0.24 -0.04 0.97 0.75 1ekjE1 VAL 216 HG23 0.27 0.01 -0.19 -0.04 0.95 1.00 1ekjE1 VAL 217 H -0.04 0.63 0.37 -0.55 8.24 8.64 1ekjE1 VAL 217 HA 0.16 0.11 1.05 -0.75 4.13 4.70 1ekjE1 VAL 217 HB -0.06 -0.02 0.24 -0.04 2.12 2.23 1ekjE1 VAL 217 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.84 1ekjE1 VAL 217 HG23 -0.10 0.01 -0.17 -0.04 0.95 0.65 1ekjE1 ILE 218 H 0.12 0.93 0.38 -0.55 8.25 9.13 1ekjE1 ILE 218 HA -0.00 0.19 1.15 -0.75 4.18 4.76 1ekjE1 ILE 218 HB 0.14 -0.05 0.20 -0.04 1.89 2.14 1ekjE1 ILE 218 HG12 0.13 0.01 -0.28 -0.04 1.49 1.31 1ekjE1 ILE 218 HG13 0.09 0.03 -0.26 -0.04 1.21 1.04 1ekjE1 ILE 218 HG23 0.20 0.01 -0.13 -0.04 0.93 0.96 1ekjE1 ILE 218 HD13 0.14 -0.01 -0.12 -0.04 0.88 0.84 1ekjE1 GLY 219 H 0.10 0.59 0.38 -0.55 8.43 8.95 1ekjE1 GLY 219 HA2 0.11 0.07 0.78 -0.51 4.01 4.46 1ekjE1 GLY 219 HA3 0.16 0.12 0.40 -0.51 4.01 4.18 1ekjE1 HIS 220 H -0.13 0.20 0.23 -0.55 8.41 8.16 1ekjE1 HIS 220 HA -0.47 0.19 0.80 -0.75 4.63 4.40 1ekjE1 HIS 220 HB2 -0.26 0.05 0.20 -0.04 3.26 3.21 1ekjE1 HIS 220 HB3 0.06 0.08 -0.29 -0.04 3.20 3.01 1ekjE1 HIS 220 HD2 0.11 0.01 -0.03 -0.04 6.97 7.01 1ekjE1 HIS 220 HE1 0.14 0.07 -0.32 -0.04 7.75 7.60 1ekjE1 SER 221 H -0.66 0.45 0.38 -0.55 8.46 8.09 1ekjE1 SER 221 HA -0.11 0.07 0.52 -0.75 4.49 4.22 1ekjE1 SER 221 HB2 -0.32 0.04 0.09 -0.04 3.95 3.72 1ekjE1 SER 221 HB3 -0.47 0.02 0.22 -0.04 3.93 3.66 1ekjE1 ALA 222 H -0.08 0.15 0.15 -0.55 8.40 8.07 1ekjE1 ALA 222 HA 0.03 0.05 0.30 -0.75 4.34 3.96 1ekjE1 ALA 222 HB3 0.17 0.05 0.01 -0.04 1.41 1.60 1ekjE1 CYS 223 H -0.09 0.15 -0.12 -0.55 8.50 7.89 1ekjE1 CYS 223 HA 0.22 0.09 0.54 -0.75 4.58 4.67 1ekjE1 CYS 223 HB2 -0.66 0.28 0.08 -0.04 2.97 2.63 1ekjE1 CYS 223 HB3 -0.14 -0.01 0.16 -0.04 2.97 2.93 1ekjE1 GLY 224 H 0.18 0.19 0.24 -0.55 8.43 8.50 1ekjE1 GLY 224 HA2 0.09 0.16 0.38 -0.51 4.01 4.14 1ekjE1 GLY 224 HA3 0.11 0.08 0.36 -0.51 4.01 4.05 1ekjE1 GLY 225 H 0.12 0.04 -0.01 -0.55 8.43 8.03 1ekjE1 GLY 225 HA2 0.17 0.09 0.37 -0.51 4.01 4.13 1ekjE1 GLY 225 HA3 0.15 0.03 0.26 -0.51 4.01 3.94 1ekjE1 ILE 226 H 0.03 0.05 -0.27 -0.55 8.25 7.51 1ekjE1 ILE 226 HA 0.02 0.13 0.40 -0.75 4.18 3.99 1ekjE1 ILE 226 HB -0.05 0.02 0.06 -0.04 1.89 1.88 1ekjE1 ILE 226 HG12 -0.02 -0.17 0.04 -0.04 1.49 1.30 1ekjE1 ILE 226 HG13 -0.06 0.03 0.05 -0.04 1.21 1.19 1ekjE1 ILE 226 HG23 -0.07 0.03 -0.11 -0.04 0.93 0.74 1ekjE1 ILE 226 HD13 -0.03 0.05 -0.07 -0.04 0.88 0.80 1ekjE1 LYS 227 H 0.04 0.30 -0.33 -0.55 8.42 7.87 1ekjE1 LYS 227 HA 0.07 0.05 0.40 -0.75 4.32 4.09 1ekjE1 LYS 227 HB2 0.07 0.08 0.07 -0.04 1.87 2.06 1ekjE1 LYS 227 HB3 0.07 0.12 0.15 -0.04 1.79 2.09 1ekjE1 LYS 227 HG2 0.19 0.01 -0.08 -0.04 1.46 1.54 1ekjE1 LYS 227 HG3 0.35 -0.02 0.00 -0.04 1.46 1.75 1ekjE1 LYS 227 HD2 0.07 -0.01 -0.04 -0.04 1.69 1.67 1ekjE1 LYS 227 HD3 0.13 0.01 -0.05 -0.04 1.68 1.73 1ekjE1 LYS 227 HE2 0.13 -0.04 -0.10 -0.04 2.99 2.94 1ekjE1 LYS 227 HE3 0.10 -0.00 -0.23 -0.04 2.99 2.81 1ekjE1 GLY 228 H 0.04 0.47 -0.13 -0.55 8.43 8.27 1ekjE1 GLY 228 HA2 -0.45 0.04 0.40 -0.51 4.01 3.50 1ekjE1 GLY 228 HA3 -0.10 -0.02 0.26 -0.51 4.01 3.64 1ekjE1 LEU 229 H 0.14 0.49 -0.07 -0.55 8.37 8.39 1ekjE1 LEU 229 HA 0.44 -0.01 0.27 -0.75 4.35 4.29 1ekjE1 LEU 229 HB2 0.09 -0.04 0.08 -0.04 1.64 1.74 1ekjE1 LEU 229 HB3 0.06 0.04 0.15 -0.04 1.64 1.84 1ekjE1 LEU 229 HG -0.01 0.05 -0.34 -0.04 1.64 1.31 1ekjE1 LEU 229 HD13 -0.21 0.10 -0.15 -0.04 0.93 0.63 1ekjE1 LEU 229 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.75 1ekjE1 LEU 230 H 0.08 0.36 -0.43 -0.55 8.37 7.83 1ekjE1 LEU 230 HA 0.10 0.09 0.47 -0.75 4.35 4.27 1ekjE1 LEU 230 HB2 0.10 0.04 0.12 -0.04 1.64 1.86 1ekjE1 LEU 230 HB3 0.21 -0.03 -0.04 -0.04 1.64 1.73 1ekjE1 LEU 230 HG -0.04 0.01 -0.03 -0.04 1.64 1.53 1ekjE1 LEU 230 HD13 -0.32 -0.02 -0.19 -0.04 0.93 0.35 1ekjE1 LEU 230 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1ekjE1 SER 231 H 0.06 0.34 -0.08 -0.55 8.46 8.23 1ekjE1 SER 231 HA 0.05 0.12 0.63 -0.75 4.49 4.54 1ekjE1 SER 231 HB2 -0.16 -0.08 0.04 -0.04 3.95 3.70 1ekjE1 SER 231 HB3 -0.10 -0.07 0.05 -0.04 3.93 3.77 1ekjE1 PHE 232 H 0.07 0.76 -0.07 -0.55 8.34 8.55 1ekjE1 PHE 232 HA -0.07 -0.00 0.55 -0.75 4.62 4.34 1ekjE1 PHE 232 HB2 0.21 0.14 -0.00 -0.04 3.15 3.46 1ekjE1 PHE 232 HB3 -0.70 -0.15 -0.05 -0.04 3.06 2.12 1ekjE1 PHE 232 HD2 -0.01 0.07 -0.18 -0.04 7.28 7.11 1ekjE1 PHE 232 HE2 -0.01 -0.03 -0.10 -0.04 7.38 7.20 1ekjE1 PHE 232 HZ -0.01 -0.04 -0.07 -0.04 7.32 7.17 1ekjE1 PRO 233 HA 0.16 0.23 0.45 -0.51 4.44 4.77 1ekjE1 PRO 233 HB2 0.07 -0.02 -0.03 -0.04 2.28 2.26 1ekjE1 PRO 233 HB3 0.07 0.09 0.07 -0.04 2.02 2.21 1ekjE1 PRO 233 HG2 -0.03 -0.15 0.12 -0.04 2.03 1.93 1ekjE1 PRO 233 HG3 0.03 0.05 0.06 -0.04 2.03 2.12 1ekjE1 PRO 233 HD2 0.01 -0.03 0.21 -0.04 3.68 3.83 1ekjE1 PRO 233 HD3 0.13 0.23 0.24 -0.04 3.65 4.20 1ekjE1 PHE 234 H -0.31 0.06 -0.07 -0.55 8.34 7.47 1ekjE1 PHE 234 HA 0.14 -0.07 0.28 -0.75 4.62 4.22 1ekjE1 PHE 234 HB2 0.07 0.25 -0.17 -0.04 3.15 3.27 1ekjE1 PHE 234 HB3 0.09 -0.03 0.16 -0.04 3.06 3.24 1ekjE1 PHE 234 HD2 0.11 0.17 -0.23 -0.04 7.28 7.28 1ekjE1 PHE 234 HE2 0.07 0.17 -0.06 -0.04 7.38 7.52 1ekjE1 PHE 234 HZ 0.04 -0.11 -0.12 -0.04 7.32 7.09 1ekjE1 ASP 235 H 0.08 0.02 -0.13 -0.55 8.40 7.83 1ekjE1 ASP 235 HA 0.10 0.28 0.76 -0.75 4.63 5.01 1ekjE1 ASP 235 HB2 0.05 0.02 0.14 -0.04 2.71 2.88 1ekjE1 ASP 235 HB3 0.08 0.14 -0.10 -0.04 2.70 2.77 1ekjE1 GLY 236 H 0.14 0.08 -0.20 -0.55 8.43 7.90 1ekjE1 GLY 236 HA2 -0.00 0.03 0.25 -0.51 4.01 3.77 1ekjE1 GLY 236 HA3 0.01 0.24 0.75 -0.51 4.01 4.51 1ekjE1 THR 237 H 0.06 0.01 -0.24 -0.55 8.28 7.57 1ekjE1 THR 237 HA 0.01 0.21 0.82 -0.75 4.39 4.68 1ekjE1 THR 237 HB 0.02 0.06 -0.06 -0.04 4.32 4.30 1ekjE1 THR 237 HG23 0.01 0.03 -0.06 -0.04 1.22 1.15 1ekjE1 TYR 238 H 0.07 0.28 0.18 -0.55 8.29 8.28 1ekjE1 TYR 238 HA -0.24 0.11 0.86 -0.75 4.56 4.53 1ekjE1 TYR 238 HB2 -0.11 0.08 0.04 -0.04 3.06 3.03 1ekjE1 TYR 238 HB3 -0.16 -0.01 0.05 -0.04 2.98 2.82 1ekjE1 TYR 238 HD2 -0.15 0.16 -0.49 -0.04 7.15 6.63 1ekjE1 TYR 238 HE2 -0.03 -0.03 -0.15 -0.04 6.85 6.60 1ekjE1 SER 239 H -0.25 0.03 0.15 -0.55 8.46 7.84 1ekjE1 SER 239 HA -0.02 0.25 0.80 -0.75 4.49 4.77 1ekjE1 SER 239 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 1ekjE1 SER 239 HB3 -0.01 0.07 -0.13 -0.04 3.93 3.82 1ekjE1 THR 240 H -0.14 0.15 0.14 -0.55 8.28 7.88 1ekjE1 THR 240 HA -0.02 0.27 0.83 -0.75 4.39 4.71 1ekjE1 THR 240 HB -0.00 -0.20 0.15 -0.04 4.32 4.23 1ekjE1 THR 240 HG23 -0.05 0.05 -0.12 -0.04 1.22 1.06 1ekjE1 ASP 241 H -0.00 0.14 0.17 -0.55 8.40 8.15 1ekjE1 ASP 241 HA -0.19 0.24 0.66 -0.75 4.63 4.58 1ekjE1 ASP 241 HB2 -0.04 -0.08 0.16 -0.04 2.71 2.70 1ekjE1 ASP 241 HB3 -0.73 0.08 0.04 -0.04 2.70 2.04 1ekjE1 PHE 242 H 0.14 -0.13 0.09 -0.55 8.34 7.89 1ekjE1 PHE 242 HA 0.11 0.38 1.11 -0.75 4.62 5.45 1ekjE1 PHE 242 HB2 0.04 -0.04 0.02 -0.04 3.15 3.13 1ekjE1 PHE 242 HB3 0.08 0.04 -0.02 -0.04 3.06 3.12 1ekjE1 PHE 242 HD2 0.05 -0.04 -0.01 -0.04 7.28 7.24 1ekjE1 PHE 242 HE2 0.02 0.04 -0.02 -0.04 7.38 7.37 1ekjE1 PHE 242 HZ 0.01 0.04 -0.02 -0.04 7.32 7.31 1ekjE1 ILE 243 H 0.18 -0.00 0.13 -0.55 8.25 8.00 1ekjE1 ILE 243 HA 0.26 0.09 0.37 -0.75 4.18 4.15 1ekjE1 ILE 243 HB 0.09 -0.04 0.12 -0.04 1.89 2.03 1ekjE1 ILE 243 HG12 0.17 0.03 0.07 -0.04 1.49 1.72 1ekjE1 ILE 243 HG13 0.17 -0.11 0.15 -0.04 1.21 1.37 1ekjE1 ILE 243 HG23 0.33 0.03 -0.09 -0.04 0.93 1.16 1ekjE1 ILE 243 HD13 0.15 0.03 0.04 -0.04 0.88 1.06 1ekjE1 GLU 244 H -0.24 0.03 -0.22 -0.55 8.60 7.61 1ekjE1 GLU 244 HA -0.08 0.12 0.34 -0.75 4.29 3.92 1ekjE1 GLU 244 HB2 -0.97 -0.08 0.01 -0.04 2.09 1.01 1ekjE1 GLU 244 HB3 -1.46 0.13 -0.11 -0.04 1.99 0.51 1ekjE1 GLU 244 HG2 -1.65 0.12 -0.02 -0.04 2.34 0.74 1ekjE1 GLU 244 HG3 -2.04 -0.06 -0.05 -0.04 2.34 0.15 1ekjE1 GLU 245 H 0.10 0.04 -0.37 -0.55 8.60 7.82 1ekjE1 GLU 245 HA 0.37 0.08 0.30 -0.75 4.29 4.28 1ekjE1 GLU 245 HB2 0.27 -0.04 0.11 -0.04 2.09 2.39 1ekjE1 GLU 245 HB3 0.35 0.04 -0.07 -0.04 1.99 2.26 1ekjE1 GLU 245 HG2 0.38 -0.03 -0.00 -0.04 2.34 2.65 1ekjE1 GLU 245 HG3 0.19 0.04 0.03 -0.04 2.34 2.55 1ekjE1 TRP 246 H 0.44 0.48 -0.15 -0.55 7.97 8.19 1ekjE1 TRP 246 HA 0.18 0.13 0.58 -0.75 4.62 4.75 1ekjE1 TRP 246 HB2 0.16 -0.01 0.07 -0.04 3.23 3.41 1ekjE1 TRP 246 HB3 0.14 -0.00 0.13 -0.04 3.23 3.46 1ekjE1 TRP 246 HD1 0.09 -0.09 -0.08 -0.04 7.22 7.11 1ekjE1 TRP 246 HE1 0.06 0.35 0.05 -0.04 10.20 10.62 1ekjE1 TRP 246 HE3 0.21 0.03 0.03 -0.04 7.59 7.82 1ekjE1 TRP 246 HZ2 0.04 0.07 -0.05 -0.04 7.44 7.46 1ekjE1 TRP 246 HZ3 0.15 0.03 0.02 -0.04 7.13 7.29 1ekjE1 TRP 246 HH2 0.00 0.04 -0.02 -0.04 7.19 7.17 1ekjE1 VAL 247 H 0.30 0.57 0.02 -0.55 8.24 8.58 1ekjE1 VAL 247 HA -0.20 0.05 0.27 -0.75 4.13 3.50 1ekjE1 VAL 247 HB 0.12 -0.02 0.10 -0.04 2.12 2.27 1ekjE1 VAL 247 HG13 0.30 -0.00 0.02 -0.04 0.97 1.24 1ekjE1 VAL 247 HG23 0.41 0.08 -0.08 -0.04 0.95 1.32 1ekjE1 LYS 248 H 0.06 0.27 -0.89 -0.55 8.42 7.31 1ekjE1 LYS 248 HA -0.46 0.06 0.36 -0.75 4.32 3.52 1ekjE1 LYS 248 HB2 -0.07 -0.05 0.07 -0.04 1.87 1.78 1ekjE1 LYS 248 HB3 0.29 0.16 0.07 -0.04 1.79 2.27 1ekjE1 LYS 248 HG2 0.12 0.49 0.06 -0.04 1.46 2.09 1ekjE1 LYS 248 HG3 0.02 -0.05 -0.26 -0.04 1.46 1.13 1ekjE1 LYS 248 HD2 0.22 -0.06 -0.02 -0.04 1.69 1.79 1ekjE1 LYS 248 HD3 0.27 -0.06 0.06 -0.04 1.68 1.90 1ekjE1 LYS 248 HE2 0.14 0.04 -0.02 -0.04 2.99 3.11 1ekjE1 LYS 248 HE3 0.09 -0.03 -0.04 -0.04 2.99 2.97 1ekjE1 ILE 249 H -0.26 0.44 -0.26 -0.55 8.25 7.62 1ekjE1 ILE 249 HA -0.17 0.05 0.37 -0.75 4.18 3.67 1ekjE1 ILE 249 HB -0.49 -0.05 -0.01 -0.04 1.89 1.30 1ekjE1 ILE 249 HG12 -0.37 -0.03 0.06 -0.04 1.49 1.11 1ekjE1 ILE 249 HG13 -0.49 0.24 0.17 -0.04 1.21 1.09 1ekjE1 ILE 249 HG23 -0.31 -0.02 -0.17 -0.04 0.93 0.40 1ekjE1 ILE 249 HD13 -1.29 -0.04 -0.07 -0.04 0.88 -0.56 1ekjE1 GLY 250 H -0.21 0.31 -0.42 -0.55 8.43 7.57 1ekjE1 GLY 250 HA2 -0.13 0.09 0.51 -0.51 4.01 3.98 1ekjE1 GLY 250 HA3 -0.12 -0.02 0.30 -0.51 4.01 3.66 1ekjE1 LEU 251 H -0.18 0.64 -0.40 -0.55 8.37 7.88 1ekjE1 LEU 251 HA -0.18 0.03 0.44 -0.75 4.35 3.89 1ekjE1 LEU 251 HB2 -0.16 0.16 0.14 -0.04 1.64 1.74 1ekjE1 LEU 251 HB3 -0.14 -0.05 0.01 -0.04 1.64 1.42 1ekjE1 LEU 251 HG -0.57 -0.03 0.09 -0.04 1.64 1.09 1ekjE1 LEU 251 HD13 -0.28 -0.00 0.03 -0.04 0.93 0.64 1ekjE1 LEU 251 HD23 -0.43 -0.01 0.00 -0.04 0.89 0.42 1ekjE1 PRO 252 HA -0.05 0.08 0.45 -0.51 4.44 4.41 1ekjE1 PRO 252 HB2 -0.04 0.03 -0.00 -0.04 2.28 2.22 1ekjE1 PRO 252 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 1ekjE1 PRO 252 HG2 -0.07 -0.04 0.07 -0.04 2.03 1.96 1ekjE1 PRO 252 HG3 -0.06 0.09 0.10 -0.04 2.03 2.11 1ekjE1 PRO 252 HD2 -0.11 0.21 0.04 -0.04 3.68 3.79 1ekjE1 PRO 252 HD3 -0.08 0.12 0.10 -0.04 3.65 3.75 1ekjE1 ALA 253 H -0.07 0.25 -0.40 -0.55 8.40 7.63 1ekjE1 ALA 253 HA -0.04 0.05 0.39 -0.75 4.34 3.98 1ekjE1 ALA 253 HB3 -0.05 0.05 -0.08 -0.04 1.41 1.29 1ekjE1 LYS 254 H -0.07 0.44 -0.09 -0.55 8.42 8.14 1ekjE1 LYS 254 HA -0.03 -0.02 0.40 -0.75 4.32 3.91 1ekjE1 LYS 254 HB2 -0.06 -0.01 0.03 -0.04 1.87 1.79 1ekjE1 LYS 254 HB3 -0.07 0.11 0.13 -0.04 1.79 1.92 1ekjE1 LYS 254 HG2 0.00 -0.01 -0.19 -0.04 1.46 1.21 1ekjE1 LYS 254 HG3 0.01 -0.09 -0.00 -0.04 1.46 1.33 1ekjE1 LYS 254 HD2 0.04 0.07 -0.19 -0.04 1.69 1.56 1ekjE1 LYS 254 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.54 1ekjE1 LYS 254 HE2 0.08 -0.10 -0.02 -0.04 2.99 2.90 1ekjE1 LYS 254 HE3 0.09 -0.07 0.08 -0.04 2.99 3.05 1ekjE1 ALA 255 H -0.05 0.60 -0.20 -0.55 8.40 8.21 1ekjE1 ALA 255 HA -0.02 0.04 0.39 -0.75 4.34 4.01 1ekjE1 ALA 255 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 1ekjE1 LYS 256 H -0.03 0.43 -0.24 -0.55 8.42 8.03 1ekjE1 LYS 256 HA -0.03 0.04 0.44 -0.75 4.32 4.01 1ekjE1 LYS 256 HB2 -0.03 0.04 0.11 -0.04 1.87 1.95 1ekjE1 LYS 256 HB3 -0.03 0.06 0.21 -0.04 1.79 1.99 1ekjE1 LYS 256 HG2 -0.02 -0.02 -0.26 -0.04 1.46 1.11 1ekjE1 LYS 256 HG3 -0.04 -0.03 -0.03 -0.04 1.46 1.32 1ekjE1 LYS 256 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.62 1ekjE1 LYS 256 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 1ekjE1 LYS 256 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.84 1ekjE1 LYS 256 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.87 1ekjE1 VAL 257 H -0.02 0.68 -0.02 -0.55 8.24 8.33 1ekjE1 VAL 257 HA 0.06 -0.02 0.30 -0.75 4.13 3.72 1ekjE1 VAL 257 HB -0.02 -0.07 -0.04 -0.04 2.12 1.96 1ekjE1 VAL 257 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.73 1ekjE1 VAL 257 HG23 -0.03 0.07 0.08 -0.04 0.95 1.03 1ekjE1 LYS 258 H -0.01 0.64 -0.27 -0.55 8.42 8.23 1ekjE1 LYS 258 HA 0.01 0.03 0.35 -0.75 4.32 3.95 1ekjE1 LYS 258 HB2 0.00 0.20 0.14 -0.04 1.87 2.17 1ekjE1 LYS 258 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.68 1ekjE1 LYS 258 HG2 0.03 -0.05 0.03 -0.04 1.46 1.43 1ekjE1 LYS 258 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 1ekjE1 LYS 258 HD2 0.04 0.02 -0.04 -0.04 1.69 1.67 1ekjE1 LYS 258 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.63 1ekjE1 LYS 258 HE2 0.06 -0.04 0.01 -0.04 2.99 2.98 1ekjE1 LYS 258 HE3 0.08 0.05 0.01 -0.04 2.99 3.09 1ekjE1 ALA 259 H -0.03 0.43 -0.32 -0.55 8.40 7.93 1ekjE1 ALA 259 HA -0.04 0.07 0.69 -0.75 4.34 4.31 1ekjE1 ALA 259 HB3 -0.04 0.00 0.11 -0.04 1.41 1.45 1ekjE1 GLN 260 H -0.08 0.39 -0.12 -0.55 8.47 8.11 1ekjE1 GLN 260 HA -0.24 0.15 0.84 -0.75 4.36 4.36 1ekjE1 GLN 260 HB2 -0.15 0.05 0.04 -0.04 2.15 2.04 1ekjE1 GLN 260 HB3 -0.60 -0.07 0.02 -0.04 2.02 1.33 1ekjE1 GLN 260 HG2 -0.15 -0.02 -0.01 -0.04 2.40 2.18 1ekjE1 GLN 260 HG3 -0.10 0.06 -0.06 -0.04 2.39 2.25 1ekjE1 GLN 260 HE21 -0.01 -0.04 -0.07 -0.04 6.97 6.81 1ekjE1 GLN 260 HE22 0.03 0.02 -0.10 -0.04 7.69 7.60 1ekjE1 HIS 261 H -0.07 0.53 -0.12 -0.55 8.41 8.20 1ekjE1 HIS 261 HA -0.10 0.12 0.72 -0.75 4.63 4.61 1ekjE1 HIS 261 HB2 -0.22 0.07 0.11 -0.04 3.26 3.19 1ekjE1 HIS 261 HB3 -0.15 -0.11 0.13 -0.04 3.20 3.02 1ekjE1 HIS 261 HD2 -0.20 -0.04 -0.02 -0.04 6.97 6.66 1ekjE1 HIS 261 HE1 -0.28 -0.01 -0.09 -0.04 7.75 7.33 1ekjE1 GLY 262 H -0.05 0.21 -0.19 -0.55 8.43 7.85 1ekjE1 GLY 262 HA2 0.02 0.10 0.43 -0.51 4.01 4.05 1ekjE1 GLY 262 HA3 -0.00 0.08 0.34 -0.51 4.01 3.92 1ekjE1 ASP 263 H 0.01 0.06 -0.27 -0.55 8.40 7.64 1ekjE1 ASP 263 HA 0.02 0.24 0.79 -0.75 4.63 4.93 1ekjE1 ASP 263 HB2 0.02 -0.02 0.11 -0.04 2.71 2.78 1ekjE1 ASP 263 HB3 0.01 0.01 0.05 -0.04 2.70 2.74 1ekjE1 ALA 264 H 0.05 0.40 -0.41 -0.55 8.40 7.90 1ekjE1 ALA 264 HA 0.05 0.11 0.65 -0.75 4.34 4.40 1ekjE1 ALA 264 HB3 0.09 0.00 0.04 -0.04 1.41 1.50 1ekjE1 PRO 265 HA 0.08 0.14 0.50 -0.51 4.44 4.65 1ekjE1 PRO 265 HB2 0.04 -0.16 0.10 -0.04 2.28 2.21 1ekjE1 PRO 265 HB3 0.06 0.05 0.13 -0.04 2.02 2.21 1ekjE1 PRO 265 HG2 0.03 0.05 0.10 -0.04 2.03 2.16 1ekjE1 PRO 265 HG3 0.04 0.13 0.07 -0.04 2.03 2.23 1ekjE1 PRO 265 HD2 0.03 0.03 0.23 -0.04 3.68 3.93 1ekjE1 PRO 265 HD3 0.04 0.28 0.25 -0.04 3.65 4.19 1ekjE1 PHE 266 H 0.21 0.21 0.17 -0.55 8.34 8.37 1ekjE1 PHE 266 HA 0.01 0.15 0.31 -0.75 4.62 4.34 1ekjE1 PHE 266 HB2 0.00 0.09 0.15 -0.04 3.15 3.35 1ekjE1 PHE 266 HB3 -0.00 -0.05 0.07 -0.04 3.06 3.04 1ekjE1 PHE 266 HD2 -0.00 0.02 -0.07 -0.04 7.28 7.19 1ekjE1 PHE 266 HE2 -0.01 0.03 -0.09 -0.04 7.38 7.27 1ekjE1 PHE 266 HZ -0.04 0.11 0.03 -0.04 7.32 7.39 1ekjE1 ALA 267 H 0.11 0.08 -0.31 -0.55 8.40 7.74 1ekjE1 ALA 267 HA -0.05 0.03 0.38 -0.75 4.34 3.94 1ekjE1 ALA 267 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1ekjE1 GLU 268 H -0.03 0.25 -0.15 -0.55 8.60 8.13 1ekjE1 GLU 268 HA -0.16 0.01 0.44 -0.75 4.29 3.83 1ekjE1 GLU 268 HB2 0.02 0.16 0.08 -0.04 2.09 2.31 1ekjE1 GLU 268 HB3 -0.02 0.01 -0.02 -0.04 1.99 1.92 1ekjE1 GLU 268 HG2 -0.06 -0.01 0.04 -0.04 2.34 2.26 1ekjE1 GLU 268 HG3 -0.01 -0.07 0.08 -0.04 2.34 2.29 1ekjE1 LEU 269 H -0.06 0.51 -0.22 -0.55 8.37 8.05 1ekjE1 LEU 269 HA 0.02 0.04 0.30 -0.75 4.35 3.95 1ekjE1 LEU 269 HB2 -0.16 0.04 0.03 -0.04 1.64 1.51 1ekjE1 LEU 269 HB3 -0.20 -0.02 -0.11 -0.04 1.64 1.27 1ekjE1 LEU 269 HG 0.02 0.06 -0.08 -0.04 1.64 1.59 1ekjE1 LEU 269 HD13 -0.00 -0.00 -0.15 -0.04 0.93 0.73 1ekjE1 LEU 269 HD23 0.05 0.08 -0.15 -0.04 0.89 0.83 1ekjE1 CYS 270 H -0.35 0.55 -0.22 -0.55 8.50 7.93 1ekjE1 CYS 270 HA -0.25 0.04 0.35 -0.75 4.58 3.97 1ekjE1 CYS 270 HB2 -0.22 0.14 0.16 -0.04 2.97 3.01 1ekjE1 CYS 270 HB3 -0.17 -0.16 0.02 -0.04 2.97 2.62 1ekjE1 THR 271 H -0.19 0.45 -0.15 -0.55 8.28 7.84 1ekjE1 THR 271 HA -0.15 -0.08 0.36 -0.75 4.39 3.76 1ekjE1 THR 271 HB -0.37 0.20 0.20 -0.04 4.32 4.31 1ekjE1 THR 271 HG23 -0.26 -0.02 -0.09 -0.04 1.22 0.81 1ekjE1 HIS 272 H -0.26 0.71 -0.05 -0.55 8.41 8.26 1ekjE1 HIS 272 HA -0.28 -0.00 0.40 -0.75 4.63 3.99 1ekjE1 HIS 272 HB2 -0.23 0.11 0.14 -0.04 3.26 3.24 1ekjE1 HIS 272 HB3 -0.26 -0.03 -0.02 -0.04 3.20 2.85 1ekjE1 HIS 272 HD2 -0.27 -0.06 -0.32 -0.04 6.97 6.28 1ekjE1 HIS 272 HE1 -0.33 0.00 -0.04 -0.04 7.75 7.34 1ekjE1 CYS 273 H -0.09 0.86 -0.08 -0.55 8.50 8.64 1ekjE1 CYS 273 HA -0.06 0.02 0.39 -0.75 4.58 4.18 1ekjE1 CYS 273 HB2 -0.08 0.15 0.07 -0.04 2.97 3.06 1ekjE1 CYS 273 HB3 -0.10 -0.02 0.09 -0.04 2.97 2.90 1ekjE1 GLU 274 H -0.12 0.86 0.01 -0.55 8.60 8.80 1ekjE1 GLU 274 HA -0.05 -0.04 0.42 -0.75 4.29 3.87 1ekjE1 GLU 274 HB2 -0.09 0.10 0.09 -0.04 2.09 2.16 1ekjE1 GLU 274 HB3 0.05 -0.11 0.09 -0.04 1.99 1.97 1ekjE1 GLU 274 HG2 -0.09 -0.19 0.11 -0.04 2.34 2.13 1ekjE1 GLU 274 HG3 -0.10 0.30 0.15 -0.04 2.34 2.65 1ekjE1 LYS 275 H -0.23 0.50 -0.27 -0.55 8.42 7.86 1ekjE1 LYS 275 HA 0.01 0.05 0.53 -0.75 4.32 4.16 1ekjE1 LYS 275 HB2 -0.26 0.16 0.16 -0.04 1.87 1.89 1ekjE1 LYS 275 HB3 -0.31 -0.02 -0.03 -0.04 1.79 1.38 1ekjE1 LYS 275 HG2 -0.58 -0.06 -0.05 -0.04 1.46 0.74 1ekjE1 LYS 275 HG3 -0.91 0.06 0.01 -0.04 1.46 0.58 1ekjE1 LYS 275 HD2 -0.40 0.04 -0.08 -0.04 1.69 1.20 1ekjE1 LYS 275 HD3 -0.39 0.00 -0.05 -0.04 1.68 1.20 1ekjE1 LYS 275 HE2 -0.41 -0.03 -0.09 -0.04 2.99 2.41 1ekjE1 LYS 275 HE3 -0.59 -0.05 -0.10 -0.04 2.99 2.21 1ekjE1 GLU 276 H -0.09 0.60 0.01 -0.55 8.60 8.58 1ekjE1 GLU 276 HA -0.04 0.02 0.43 -0.75 4.29 3.95 1ekjE1 GLU 276 HB2 -0.06 0.26 0.19 -0.04 2.09 2.43 1ekjE1 GLU 276 HB3 -0.05 -0.01 0.04 -0.04 1.99 1.94 1ekjE1 GLU 276 HG2 -0.04 0.01 0.03 -0.04 2.34 2.29 1ekjE1 GLU 276 HG3 -0.04 -0.05 0.06 -0.04 2.34 2.26 1ekjE1 ALA 277 H -0.03 0.68 -0.22 -0.55 8.40 8.28 1ekjE1 ALA 277 HA -0.04 -0.03 0.47 -0.75 4.34 3.99 1ekjE1 ALA 277 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1ekjE1 VAL 278 H 0.07 0.33 -0.42 -0.55 8.24 7.67 1ekjE1 VAL 278 HA 0.05 0.05 0.36 -0.75 4.13 3.83 1ekjE1 VAL 278 HB 0.42 0.35 0.25 -0.04 2.12 3.10 1ekjE1 VAL 278 HG13 0.01 -0.04 -0.00 -0.04 0.97 0.90 1ekjE1 VAL 278 HG23 0.15 0.11 0.18 -0.04 0.95 1.34 1ekjE1 ASN 279 H 0.14 0.32 -0.17 -0.55 8.53 8.28 1ekjE1 ASN 279 HA 0.20 0.03 0.40 -0.75 4.76 4.63 1ekjE1 ASN 279 HB2 0.03 0.10 0.16 -0.04 2.88 3.13 1ekjE1 ASN 279 HB3 0.05 -0.01 -0.01 -0.04 2.79 2.78 1ekjE1 ASN 279 HD21 -0.35 -0.02 -0.07 -0.04 7.03 6.55 1ekjE1 ASN 279 HD22 -0.10 -0.03 -0.04 -0.04 7.74 7.53 1ekjE1 ALA 280 H 0.01 0.48 -0.25 -0.55 8.40 8.09 1ekjE1 ALA 280 HA -0.02 0.01 0.43 -0.75 4.34 4.00 1ekjE1 ALA 280 HB3 -0.05 0.05 0.13 -0.04 1.41 1.50 1ekjE1 SER 281 H -0.04 0.54 -0.14 -0.55 8.46 8.28 1ekjE1 SER 281 HA -0.12 0.13 0.46 -0.75 4.49 4.22 1ekjE1 SER 281 HB2 -0.08 0.19 0.18 -0.04 3.95 4.20 1ekjE1 SER 281 HB3 -0.21 -0.05 0.04 -0.04 3.93 3.67 1ekjE1 LEU 282 H -0.00 0.39 -0.30 -0.55 8.37 7.91 1ekjE1 LEU 282 HA -0.05 0.03 0.45 -0.75 4.35 4.02 1ekjE1 LEU 282 HB2 0.07 0.12 0.12 -0.04 1.64 1.92 1ekjE1 LEU 282 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.54 1ekjE1 LEU 282 HG 0.01 0.15 -0.03 -0.04 1.64 1.73 1ekjE1 LEU 282 HD13 0.12 -0.03 -0.20 -0.04 0.93 0.78 1ekjE1 LEU 282 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 1ekjE1 GLY 283 H -0.00 0.53 -0.14 -0.55 8.43 8.27 1ekjE1 GLY 283 HA2 -0.01 -0.00 0.38 -0.51 4.01 3.87 1ekjE1 GLY 283 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 1ekjE1 ASN 284 H -0.04 0.66 -0.11 -0.55 8.53 8.49 1ekjE1 ASN 284 HA -0.00 -0.05 0.26 -0.75 4.76 4.21 1ekjE1 ASN 284 HB2 -0.07 0.17 0.04 -0.04 2.88 2.98 1ekjE1 ASN 284 HB3 0.02 -0.10 -0.49 -0.04 2.79 2.19 1ekjE1 ASN 284 HD21 -0.12 -0.07 0.03 -0.04 7.03 6.83 1ekjE1 ASN 284 HD22 -0.14 0.49 0.15 -0.04 7.74 8.19 1ekjE1 LEU 285 H -0.03 0.44 -0.49 -0.55 8.37 7.73 1ekjE1 LEU 285 HA 0.05 -0.02 0.38 -0.75 4.35 4.00 1ekjE1 LEU 285 HB2 -0.06 0.24 0.13 -0.04 1.64 1.91 1ekjE1 LEU 285 HB3 -0.05 -0.07 -0.05 -0.04 1.64 1.43 1ekjE1 LEU 285 HG -0.22 0.11 -0.02 -0.04 1.64 1.47 1ekjE1 LEU 285 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.69 1ekjE1 LEU 285 HD23 -0.18 -0.03 -0.04 -0.04 0.89 0.60 1ekjE1 LEU 286 H -0.04 0.57 -0.33 -0.55 8.37 8.02 1ekjE1 LEU 286 HA -0.20 0.03 0.36 -0.75 4.35 3.78 1ekjE1 LEU 286 HB2 -0.10 0.22 0.11 -0.04 1.64 1.82 1ekjE1 LEU 286 HB3 -0.30 -0.09 0.09 -0.04 1.64 1.30 1ekjE1 LEU 286 HG -0.12 0.16 -0.01 -0.04 1.64 1.63 1ekjE1 LEU 286 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 1ekjE1 LEU 286 HD23 -0.61 -0.02 -0.12 -0.04 0.89 0.10 1ekjE1 THR 287 H 0.04 0.47 -0.68 -0.55 8.28 7.57 1ekjE1 THR 287 HA -0.13 0.11 0.61 -0.75 4.39 4.23 1ekjE1 THR 287 HB -0.14 -0.06 0.18 -0.04 4.32 4.26 1ekjE1 THR 287 HG23 -0.04 0.02 -0.02 -0.04 1.22 1.14 1ekjE1 TYR 288 H 0.11 0.51 -0.36 -0.55 8.29 7.99 1ekjE1 TYR 288 HA -0.13 0.15 0.89 -0.75 4.56 4.71 1ekjE1 TYR 288 HB2 -0.21 0.20 0.19 -0.04 3.06 3.20 1ekjE1 TYR 288 HB3 -0.78 -0.12 0.02 -0.04 2.98 2.06 1ekjE1 TYR 288 HD2 0.05 0.06 0.03 -0.04 7.15 7.24 1ekjE1 TYR 288 HE2 0.00 0.03 -0.15 -0.04 6.85 6.69 1ekjE1 PRO 289 HA -0.13 0.10 0.36 -0.51 4.44 4.25 1ekjE1 PRO 289 HB2 -0.07 -0.02 0.09 -0.04 2.28 2.25 1ekjE1 PRO 289 HB3 -0.07 0.05 0.06 -0.04 2.02 2.02 1ekjE1 PRO 289 HG2 -0.29 0.03 0.08 -0.04 2.03 1.80 1ekjE1 PRO 289 HG3 -0.25 0.09 0.05 -0.04 2.03 1.88 1ekjE1 PRO 289 HD2 -0.33 0.03 0.20 -0.04 3.68 3.54 1ekjE1 PRO 289 HD3 -0.49 0.45 0.29 -0.04 3.65 3.86 1ekjE1 PHE 290 H -0.77 0.13 -0.16 -0.55 8.34 6.98 1ekjE1 PHE 290 HA 0.04 0.08 0.36 -0.75 4.62 4.35 1ekjE1 PHE 290 HB2 0.05 0.10 -0.03 -0.04 3.15 3.22 1ekjE1 PHE 290 HB3 0.06 0.02 0.04 -0.04 3.06 3.14 1ekjE1 PHE 290 HD2 0.11 0.05 -0.14 -0.04 7.28 7.26 1ekjE1 PHE 290 HE2 0.20 -0.00 -0.12 -0.04 7.38 7.41 1ekjE1 PHE 290 HZ 0.32 0.01 -0.02 -0.04 7.32 7.60 1ekjE1 VAL 291 H -0.21 0.30 -0.42 -0.55 8.24 7.36 1ekjE1 VAL 291 HA 0.10 0.11 0.47 -0.75 4.13 4.06 1ekjE1 VAL 291 HB -0.05 0.25 0.15 -0.04 2.12 2.43 1ekjE1 VAL 291 HG13 -0.05 -0.02 -0.28 -0.04 0.97 0.59 1ekjE1 VAL 291 HG23 0.06 -0.03 -0.05 -0.04 0.95 0.89 1ekjE1 ARG 292 H -0.10 0.42 -0.06 -0.55 8.46 8.17 1ekjE1 ARG 292 HA -0.22 0.05 0.40 -0.75 4.34 3.82 1ekjE1 ARG 292 HB2 -0.05 0.11 0.14 -0.04 1.90 2.06 1ekjE1 ARG 292 HB3 0.06 -0.06 -0.04 -0.04 1.80 1.72 1ekjE1 ARG 292 HG2 -0.62 -0.06 0.02 -0.04 1.67 0.98 1ekjE1 ARG 292 HG3 -0.21 0.09 -0.09 -0.04 1.67 1.42 1ekjE1 ARG 292 HD2 0.06 -0.08 -0.02 -0.04 3.22 3.14 1ekjE1 ARG 292 HD3 -0.15 0.19 0.04 -0.04 3.22 3.26 1ekjE1 GLU 293 H 0.04 0.57 -0.08 -0.55 8.60 8.58 1ekjE1 GLU 293 HA 0.08 0.01 0.40 -0.75 4.29 4.03 1ekjE1 GLU 293 HB2 0.06 -0.02 0.05 -0.04 2.09 2.14 1ekjE1 GLU 293 HB3 0.09 0.06 0.03 -0.04 1.99 2.14 1ekjE1 GLU 293 HG2 0.06 0.07 -0.17 -0.04 2.34 2.25 1ekjE1 GLU 293 HG3 0.05 -0.04 0.07 -0.04 2.34 2.38 1ekjE1 GLY 294 H 0.07 0.31 -0.57 -0.55 8.43 7.69 1ekjE1 GLY 294 HA2 0.05 0.07 0.52 -0.51 4.01 4.15 1ekjE1 GLY 294 HA3 0.06 0.16 0.19 -0.51 4.01 3.91 1ekjE1 LEU 295 H 0.08 0.37 -0.17 -0.55 8.37 8.11 1ekjE1 LEU 295 HA 0.09 0.27 0.62 -0.75 4.35 4.58 1ekjE1 LEU 295 HB2 0.31 0.03 0.08 -0.04 1.64 2.02 1ekjE1 LEU 295 HB3 0.25 -0.00 0.10 -0.04 1.64 1.95 1ekjE1 LEU 295 HG 0.02 0.33 0.03 -0.04 1.64 1.98 1ekjE1 LEU 295 HD13 -0.14 -0.05 -0.14 -0.04 0.93 0.56 1ekjE1 LEU 295 HD23 0.06 0.04 -0.19 -0.04 0.89 0.75 1ekjE1 VAL 296 H 0.14 0.33 -0.20 -0.55 8.24 7.96 1ekjE1 VAL 296 HA 0.06 0.08 0.62 -0.75 4.13 4.13 1ekjE1 VAL 296 HB 0.09 0.07 0.11 -0.04 2.12 2.35 1ekjE1 VAL 296 HG13 0.02 -0.02 -0.01 -0.04 0.97 0.92 1ekjE1 VAL 296 HG23 0.15 -0.00 0.00 -0.04 0.95 1.06 1ekjE1 ASN 297 H 0.06 0.30 -0.26 -0.55 8.53 8.09 1ekjE1 ASN 297 HA 0.02 0.07 0.58 -0.75 4.76 4.68 1ekjE1 ASN 297 HB2 0.03 0.01 0.14 -0.04 2.88 3.02 1ekjE1 ASN 297 HB3 0.02 -0.03 0.18 -0.04 2.79 2.92 1ekjE1 ASN 297 HD21 0.03 -0.11 0.02 -0.04 7.03 6.93 1ekjE1 ASN 297 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1ekjE1 LYS 298 H 0.05 0.06 -1.24 -0.55 8.42 6.74 1ekjE1 LYS 298 HA 0.04 0.13 0.36 -0.75 4.32 4.10 1ekjE1 LYS 298 HB2 0.02 0.03 -0.16 -0.04 1.87 1.72 1ekjE1 LYS 298 HB3 0.02 -0.07 0.19 -0.04 1.79 1.88 1ekjE1 LYS 298 HG2 0.03 0.26 0.12 -0.04 1.46 1.83 1ekjE1 LYS 298 HG3 0.02 0.09 -0.19 -0.04 1.46 1.35 1ekjE1 LYS 298 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.60 1ekjE1 LYS 298 HD3 0.02 -0.05 0.05 -0.04 1.68 1.65 1ekjE1 LYS 298 HE2 0.01 0.02 0.08 -0.04 2.99 3.06 1ekjE1 LYS 298 HE3 0.00 0.05 0.08 -0.04 2.99 3.08 1ekjE1 THR 299 H 0.03 0.22 -0.44 -0.55 8.28 7.54 1ekjE1 THR 299 HA -0.00 0.09 0.69 -0.75 4.39 4.42 1ekjE1 THR 299 HB -0.01 0.01 0.17 -0.04 4.32 4.45 1ekjE1 THR 299 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1ekjE1 LEU 300 H 0.03 0.21 -0.27 -0.55 8.37 7.79 1ekjE1 LEU 300 HA -0.00 0.35 0.70 -0.75 4.35 4.64 1ekjE1 LEU 300 HB2 0.02 0.14 -0.28 -0.04 1.64 1.49 1ekjE1 LEU 300 HB3 0.04 -0.18 -0.38 -0.04 1.64 1.08 1ekjE1 LEU 300 HG 0.03 -0.04 -0.42 -0.04 1.64 1.18 1ekjE1 LEU 300 HD13 0.03 0.02 -0.43 -0.04 0.93 0.51 1ekjE1 LEU 300 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.77 1ekjE1 ALA 301 H 0.01 0.55 0.32 -0.55 8.40 8.73 1ekjE1 ALA 301 HA 0.04 0.17 0.97 -0.75 4.34 4.77 1ekjE1 ALA 301 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 1ekjE1 LEU 302 H 0.05 0.27 0.29 -0.55 8.37 8.43 1ekjE1 LEU 302 HA 0.04 0.28 1.14 -0.75 4.35 5.06 1ekjE1 LEU 302 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 1ekjE1 LEU 302 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 1ekjE1 LEU 302 HG 0.01 0.03 0.03 -0.04 1.64 1.67 1ekjE1 LEU 302 HD13 0.02 0.04 -0.28 -0.04 0.93 0.68 1ekjE1 LEU 302 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 1ekjE1 LYS 303 H 0.01 0.67 0.46 -0.55 8.42 9.01 1ekjE1 LYS 303 HA -0.07 0.12 1.10 -0.75 4.32 4.71 1ekjE1 LYS 303 HB2 0.01 -0.09 0.01 -0.04 1.87 1.76 1ekjE1 LYS 303 HB3 -0.07 0.15 0.16 -0.04 1.79 1.98 1ekjE1 LYS 303 HG2 0.04 -0.01 -0.08 -0.04 1.46 1.38 1ekjE1 LYS 303 HG3 0.05 -0.11 -0.58 -0.04 1.46 0.78 1ekjE1 LYS 303 HD2 0.14 -0.02 -0.13 -0.04 1.69 1.63 1ekjE1 LYS 303 HD3 0.09 -0.01 -0.11 -0.04 1.68 1.60 1ekjE1 LYS 303 HE2 0.06 0.01 -0.14 -0.04 2.99 2.88 1ekjE1 LYS 303 HE3 0.11 0.01 -0.10 -0.04 2.99 2.96 1ekjE1 GLY 304 H -0.74 0.61 0.38 -0.55 8.43 8.13 1ekjE1 GLY 304 HA2 -0.53 0.23 1.05 -0.51 4.01 4.25 1ekjE1 GLY 304 HA3 -1.58 -0.03 0.35 -0.51 4.01 2.24 1ekjE1 GLY 305 H -0.60 0.53 0.48 -0.55 8.43 8.30 1ekjE1 GLY 305 HA2 -0.57 0.33 0.90 -0.51 4.01 4.16 1ekjE1 GLY 305 HA3 -0.25 -0.01 0.36 -0.51 4.01 3.60 1ekjE1 TYR 306 H -0.57 0.49 0.30 -0.55 8.29 7.96 1ekjE1 TYR 306 HA -0.06 0.20 0.85 -0.75 4.56 4.79 1ekjE1 TYR 306 HB2 0.28 0.06 -0.18 -0.04 3.06 3.19 1ekjE1 TYR 306 HB3 0.07 -0.05 0.06 -0.04 2.98 3.02 1ekjE1 TYR 306 HD2 -0.01 0.01 -0.23 -0.04 7.15 6.88 1ekjE1 TYR 306 HE2 -0.12 0.01 -0.27 -0.04 6.85 6.44 1ekjE1 TYR 307 H -0.17 0.63 0.28 -0.55 8.29 8.48 1ekjE1 TYR 307 HA -0.13 0.26 1.01 -0.75 4.56 4.95 1ekjE1 TYR 307 HB2 0.28 0.06 0.03 -0.04 3.06 3.39 1ekjE1 TYR 307 HB3 0.02 0.02 0.21 -0.04 2.98 3.20 1ekjE1 TYR 307 HD2 0.13 0.10 -0.00 -0.04 7.15 7.34 1ekjE1 TYR 307 HE2 0.17 0.12 -0.09 -0.04 6.85 7.01 1ekjE1 ASP 308 H -0.10 0.84 0.25 -0.55 8.40 8.84 1ekjE1 ASP 308 HA -0.69 0.01 0.91 -0.75 4.63 4.11 1ekjE1 ASP 308 HB2 -0.22 0.12 -0.02 -0.04 2.71 2.55 1ekjE1 ASP 308 HB3 -0.10 -0.03 0.25 -0.04 2.70 2.78 1ekjE1 PHE 309 H -1.22 0.23 0.06 -0.55 8.34 6.85 1ekjE1 PHE 309 HA -0.26 0.18 0.56 -0.75 4.62 4.34 1ekjE1 PHE 309 HB2 -0.08 0.08 0.14 -0.04 3.15 3.25 1ekjE1 PHE 309 HB3 -0.63 0.08 0.06 -0.04 3.06 2.53 1ekjE1 PHE 309 HD2 -0.18 0.07 -0.34 -0.04 7.28 6.79 1ekjE1 PHE 309 HE2 -0.22 -0.07 -0.11 -0.04 7.38 6.94 1ekjE1 PHE 309 HZ 0.00 0.02 -0.02 -0.04 7.32 7.29 1ekjE1 VAL 310 H -0.19 -0.10 -0.46 -0.55 8.24 6.93 1ekjE1 VAL 310 HA 0.15 0.20 0.60 -0.75 4.13 4.32 1ekjE1 VAL 310 HB -0.05 -0.10 0.08 -0.04 2.12 2.00 1ekjE1 VAL 310 HG13 0.03 0.03 -0.11 -0.04 0.97 0.88 1ekjE1 VAL 310 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 1ekjE1 LYS 311 H -0.04 -0.05 -0.01 -0.55 8.42 7.78 1ekjE1 LYS 311 HA 0.03 0.20 0.64 -0.75 4.32 4.44 1ekjE1 LYS 311 HB2 0.01 -0.08 0.04 -0.04 1.87 1.80 1ekjE1 LYS 311 HB3 0.03 0.08 0.04 -0.04 1.79 1.90 1ekjE1 LYS 311 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1ekjE1 LYS 311 HG3 0.01 0.07 -0.04 -0.04 1.46 1.46 1ekjE1 LYS 311 HD2 -0.01 -0.15 -0.10 -0.04 1.69 1.38 1ekjE1 LYS 311 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.59 1ekjE1 LYS 311 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.96 1ekjE1 LYS 311 HE3 -0.00 0.05 -0.06 -0.04 2.99 2.95 1ekjE1 GLY 312 H 0.03 0.05 -0.19 -0.55 8.43 7.78 1ekjE1 GLY 312 HA2 0.21 -0.02 0.31 -0.51 4.01 4.00 1ekjE1 GLY 312 HA3 0.12 0.07 0.38 -0.51 4.01 4.08 1ekjE1 SER 313 H 0.08 0.15 0.13 -0.55 8.46 8.28 1ekjE1 SER 313 HA 0.15 0.27 0.87 -0.75 4.49 5.02 1ekjE1 SER 313 HB2 0.11 0.02 0.08 -0.04 3.95 4.12 1ekjE1 SER 313 HB3 0.08 0.11 -0.13 -0.04 3.93 3.95 1ekjE1 PHE 314 H 0.23 0.28 0.19 -0.55 8.34 8.49 1ekjE1 PHE 314 HA 0.14 0.24 0.96 -0.75 4.62 5.21 1ekjE1 PHE 314 HB2 0.08 0.02 -0.21 -0.04 3.15 3.00 1ekjE1 PHE 314 HB3 0.06 0.01 0.00 -0.04 3.06 3.10 1ekjE1 PHE 314 HD2 0.06 -0.05 -0.24 -0.04 7.28 7.01 1ekjE1 PHE 314 HE2 0.02 -0.02 -0.17 -0.04 7.38 7.17 1ekjE1 PHE 314 HZ 0.00 -0.01 -0.10 -0.04 7.32 7.17 1ekjE1 GLU 315 H -0.59 0.44 0.33 -0.55 8.60 8.23 1ekjE1 GLU 315 HA 0.15 0.22 1.02 -0.75 4.29 4.92 1ekjE1 GLU 315 HB2 0.25 -0.07 0.10 -0.04 2.09 2.32 1ekjE1 GLU 315 HB3 0.33 0.06 -0.05 -0.04 1.99 2.28 1ekjE1 GLU 315 HG2 0.13 0.08 -0.02 -0.04 2.34 2.49 1ekjE1 GLU 315 HG3 0.14 -0.08 -0.27 -0.04 2.34 2.09 1ekjE1 LEU 316 H 0.23 0.28 0.22 -0.55 8.37 8.55 1ekjE1 LEU 316 HA -0.05 0.31 1.09 -0.75 4.35 4.94 1ekjE1 LEU 316 HB2 0.36 -0.01 -0.11 -0.04 1.64 1.84 1ekjE1 LEU 316 HB3 0.21 -0.03 0.04 -0.04 1.64 1.82 1ekjE1 LEU 316 HG 0.09 0.02 -0.18 -0.04 1.64 1.53 1ekjE1 LEU 316 HD13 0.06 0.09 0.03 -0.04 0.93 1.07 1ekjE1 LEU 316 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.88 1ekjE1 TRP 317 H -0.22 0.70 0.37 -0.55 7.97 8.27 1ekjE1 TRP 317 HA 0.05 0.10 0.70 -0.75 4.62 4.72 1ekjE1 TRP 317 HB2 0.03 0.05 0.13 -0.04 3.23 3.40 1ekjE1 TRP 317 HB3 0.02 0.03 -0.13 -0.04 3.23 3.11 1ekjE1 TRP 317 HD1 0.02 0.15 -0.20 -0.04 7.22 7.15 1ekjE1 TRP 317 HE1 -0.00 0.01 -0.09 -0.04 10.20 10.08 1ekjE1 TRP 317 HE3 -0.01 -0.04 -0.46 -0.04 7.59 7.04 1ekjE1 TRP 317 HZ2 -0.03 0.05 -0.03 -0.04 7.44 7.39 1ekjE1 TRP 317 HZ3 -0.03 -0.06 -0.28 -0.04 7.13 6.72 1ekjE1 TRP 317 HH2 -0.06 -0.00 -0.10 -0.04 7.19 6.99 1ekjE1 GLY 318 H 0.23 0.14 0.20 -0.55 8.43 8.46 1ekjE1 GLY 318 HA2 0.07 0.24 1.14 -0.51 4.01 4.95 1ekjE1 GLY 318 HA3 0.11 0.03 0.38 -0.51 4.01 4.02 1ekjE1 LEU 319 H 0.09 0.67 0.40 -0.55 8.37 8.99 1ekjE1 LEU 319 HA 0.14 0.12 1.04 -0.75 4.35 4.90 1ekjE1 LEU 319 HB2 0.13 -0.05 -0.14 -0.04 1.64 1.54 1ekjE1 LEU 319 HB3 0.08 0.01 0.08 -0.04 1.64 1.77 1ekjE1 LEU 319 HG 0.12 0.01 -0.06 -0.04 1.64 1.67 1ekjE1 LEU 319 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.82 1ekjE1 LEU 319 HD23 0.11 -0.01 -0.44 -0.04 0.89 0.51 1ekjE1 GLU 320 H 0.11 0.15 0.16 -0.55 8.60 8.47 1ekjE1 GLU 320 HA 0.10 0.19 0.92 -0.75 4.29 4.74 1ekjE1 GLU 320 HB2 0.06 -0.03 0.14 -0.04 2.09 2.22 1ekjE1 GLU 320 HB3 0.05 0.03 -0.02 -0.04 1.99 2.01 1ekjE1 GLU 320 HG2 0.05 0.06 -0.03 -0.04 2.34 2.38 1ekjE1 GLU 320 HG3 0.08 -0.06 -0.20 -0.04 2.34 2.12 1ekjE1 PHE 321 H 0.15 0.33 0.22 -0.55 8.34 8.49 1ekjE1 PHE 321 HA 0.01 0.11 0.84 -0.75 4.62 4.83 1ekjE1 PHE 321 HB2 0.02 0.02 -0.24 -0.04 3.15 2.91 1ekjE1 PHE 321 HB3 0.02 0.03 -0.01 -0.04 3.06 3.05 1ekjE1 PHE 321 HD2 0.01 0.01 -0.12 -0.04 7.28 7.14 1ekjE1 PHE 321 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.28 1ekjE1 PHE 321 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.17 1ekjE1 GLY 322 H -0.91 0.26 0.19 -0.55 8.43 7.43 1ekjE1 GLY 322 HA2 -0.30 0.14 0.51 -0.51 4.01 3.85 1ekjE1 GLY 322 HA3 -0.22 0.06 0.29 -0.51 4.01 3.64 1ekjE1 LEU 323 H -0.15 0.30 0.19 -0.55 8.37 8.16 1ekjE1 LEU 323 HA -0.17 0.15 0.88 -0.75 4.35 4.44 1ekjE1 LEU 323 HB2 -0.05 0.01 0.07 -0.04 1.64 1.63 1ekjE1 LEU 323 HB3 -0.06 -0.01 -0.04 -0.04 1.64 1.49 1ekjE1 LEU 323 HG -0.16 -0.03 -0.34 -0.04 1.64 1.07 1ekjE1 LEU 323 HD13 0.06 -0.00 -0.07 -0.04 0.93 0.88 1ekjE1 LEU 323 HD23 -0.10 0.06 0.05 -0.04 0.89 0.86 1ekjE1 SER 324 H -0.08 0.23 0.11 -0.55 8.46 8.18 1ekjE1 SER 324 HA -0.04 0.15 0.86 -0.75 4.49 4.70 1ekjE1 SER 324 HB2 -0.03 0.08 -0.00 -0.04 3.95 3.95 1ekjE1 SER 324 HB3 -0.05 0.03 -0.13 -0.04 3.93 3.74 1ekjE1 SER 325 H -0.03 0.15 0.11 -0.55 8.46 8.14 1ekjE1 SER 325 HA -0.06 0.02 0.47 -0.75 4.49 4.16 1ekjE1 SER 325 HB2 -0.01 0.03 0.05 -0.04 3.95 3.97 1ekjE1 SER 325 HB3 -0.03 -0.02 -0.01 -0.04 3.93 3.83 1ekjE1 THR 326 H -0.13 0.06 0.24 -0.55 8.28 7.90 1ekjE1 THR 326 HA 0.01 0.22 0.89 -0.75 4.39 4.75 1ekjE1 THR 326 HB -0.24 -0.03 0.14 -0.04 4.32 4.14 1ekjE1 THR 326 HG23 0.12 -0.00 -0.01 -0.04 1.22 1.29 1ekjE1 PHE 327 H -0.23 0.18 0.21 -0.55 8.34 7.94 1ekjE1 PHE 327 HA -0.01 0.09 0.28 -0.75 4.62 4.24 1ekjE1 PHE 327 HB2 -0.00 -0.05 0.09 -0.04 3.15 3.14 1ekjE1 PHE 327 HB3 -0.01 0.32 0.01 -0.04 3.06 3.35 1ekjE1 PHE 327 HD2 -0.01 -0.01 -0.39 -0.04 7.28 6.84 1ekjE1 PHE 327 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.26 1ekjE1 PHE 327 HZ -0.00 0.02 -0.04 -0.04 7.32 7.25 1ekjE1 SER 328 H 0.26 0.27 0.01 -0.55 8.46 8.45 1ekjE1 SER 328 HA 0.14 0.11 0.72 -0.75 4.49 4.70 1ekjE1 SER 328 HB2 0.03 0.06 -0.15 -0.04 3.95 3.84 1ekjE1 SER 328 HB3 0.06 0.01 0.09 -0.04 3.93 4.06 1ekjE1 VAL 329 H 0.26 0.21 -0.02 -0.55 8.24 8.14 1ekjE1 VAL 329 HA 0.06 0.24 0.66 -0.75 4.13 4.33 1ekjE1 VAL 329 HB 0.10 0.02 0.06 -0.04 2.12 2.26 1ekjE1 VAL 329 HG13 -0.01 0.02 0.03 -0.04 0.97 0.97 1ekjE1 VAL 329 HG23 -0.07 0.01 -0.11 -0.04 0.95 0.74