============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 8 0.900 47.859 -1.962 23.406 -99.200 -91.000 HIS 17 0.900 54.605 5.767 9.308 -99.200 -91.000 HIS 18 0.900 53.260 9.228 14.512 -99.200 -91.000 TYR 21 0.840 57.920 8.306 5.925 -99.200 -91.000 TYR 25 0.840 60.901 12.706 3.600 -99.200 -91.000 PHE 28 1.000 65.524 10.368 2.242 -99.200 -91.000 PHE 31 1.000 69.765 7.715 2.324 -99.200 -91.000 HIS 44 0.900 69.983 9.704 -3.173 -99.200 -91.000 TYR 51 0.840 66.942 5.819 6.447 -99.200 -91.000 PHE 59 1.000 54.631 -0.475 10.640 -99.200 -91.000 PHE 66 1.000 57.137 -9.590 12.385 -99.200 -91.000 PHE 94 1.000 52.978 9.780 -6.526 -99.200 -91.000 TRP 101 1.040 57.653 8.177 -4.660 -99.200 -91.000 TRP6 101 1.020 57.823 7.348 -6.871 -99.200 -91.000 TYR 108 0.840 68.652 14.645 -0.451 -99.200 -91.000 TYR 110 0.840 64.488 10.534 -4.464 -99.200 -91.000 HIS 120 0.900 64.037 -1.497 -11.070 -99.200 -91.000 PHE 131 1.000 50.407 0.741 -4.661 -99.200 -91.000 HIS 141 0.900 40.644 9.061 8.578 -99.200 -91.000 HIS 145 0.900 50.791 5.218 5.199 -99.200 -91.000 TYR 181 0.840 40.347 4.776 12.008 -99.200 -91.000 HIS 186 0.900 37.903 7.471 5.858 -99.200 -91.000 HIS 192 0.900 31.072 3.717 -2.417 -99.200 -91.000 TYR 195 0.840 38.806 -4.906 4.521 -99.200 -91.000 HIS 212 0.900 62.367 -4.530 -6.906 -99.200 -91.000 TYR 216 0.840 67.760 -7.293 -6.607 -99.200 -91.000 PHE 221 1.000 73.674 -13.373 -14.961 -99.200 -91.000 PHE 237 1.000 64.704 -5.488 -2.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rk3A1 LEU 124 H 0.02 0.12 0.05 -0.55 8.37 8.01 1rk3A1 LEU 124 HA 0.04 0.03 0.66 -0.75 4.35 4.33 1rk3A1 LEU 124 HB2 0.05 -0.00 0.12 -0.04 1.64 1.77 1rk3A1 LEU 124 HB3 0.07 0.00 -0.06 -0.04 1.64 1.61 1rk3A1 LEU 124 HG 0.04 0.04 -0.08 -0.04 1.64 1.60 1rk3A1 LEU 124 HD13 0.14 0.00 -0.04 -0.04 0.93 1.00 1rk3A1 LEU 124 HD23 0.14 -0.01 -0.08 -0.04 0.89 0.89 1rk3A1 SER 125 H 0.03 0.10 0.16 -0.55 8.46 8.21 1rk3A1 SER 125 HA 0.02 0.19 0.45 -0.75 4.49 4.39 1rk3A1 SER 125 HB2 0.02 -0.01 0.19 -0.04 3.95 4.10 1rk3A1 SER 125 HB3 0.02 0.18 0.15 -0.04 3.93 4.23 1rk3A1 GLU 126 H 0.02 0.18 0.18 -0.55 8.60 8.43 1rk3A1 GLU 126 HA 0.04 0.18 0.47 -0.75 4.29 4.23 1rk3A1 GLU 126 HB2 0.01 0.00 0.16 -0.04 2.09 2.22 1rk3A1 GLU 126 HB3 0.00 0.03 -0.02 -0.04 1.99 1.96 1rk3A1 GLU 126 HG2 0.02 0.05 0.03 -0.04 2.34 2.39 1rk3A1 GLU 126 HG3 0.01 0.03 0.03 -0.04 2.34 2.36 1rk3A1 GLU 127 H 0.02 0.07 -0.05 -0.55 8.60 8.09 1rk3A1 GLU 127 HA 0.05 0.13 0.53 -0.75 4.29 4.25 1rk3A1 GLU 127 HB2 0.01 0.01 0.11 -0.04 2.09 2.19 1rk3A1 GLU 127 HB3 0.03 -0.01 0.06 -0.04 1.99 2.03 1rk3A1 GLU 127 HG2 0.08 -0.00 -0.00 -0.04 2.34 2.37 1rk3A1 GLU 127 HG3 0.02 0.03 0.04 -0.04 2.34 2.38 1rk3A1 GLN 128 H 0.05 0.03 -0.24 -0.55 8.47 7.75 1rk3A1 GLN 128 HA 0.05 0.10 0.49 -0.75 4.36 4.25 1rk3A1 GLN 128 HB2 0.05 -0.02 0.10 -0.04 2.15 2.24 1rk3A1 GLN 128 HB3 0.06 0.07 0.06 -0.04 2.02 2.18 1rk3A1 GLN 128 HG2 0.04 0.08 0.06 -0.04 2.40 2.54 1rk3A1 GLN 128 HG3 0.03 -0.09 0.03 -0.04 2.39 2.33 1rk3A1 GLN 128 HE21 0.01 0.07 -0.02 -0.04 6.97 6.99 1rk3A1 GLN 128 HE22 0.02 0.01 -0.08 -0.04 7.69 7.60 1rk3A1 GLN 129 H 0.07 0.42 -0.32 -0.55 8.47 8.08 1rk3A1 GLN 129 HA 0.08 0.04 0.46 -0.75 4.36 4.18 1rk3A1 GLN 129 HB2 0.07 0.06 0.14 -0.04 2.15 2.37 1rk3A1 GLN 129 HB3 0.07 -0.02 -0.03 -0.04 2.02 2.00 1rk3A1 GLN 129 HG2 0.08 -0.03 0.01 -0.04 2.40 2.42 1rk3A1 GLN 129 HG3 0.07 -0.01 -0.06 -0.04 2.39 2.35 1rk3A1 GLN 129 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 1rk3A1 GLN 129 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.66 1rk3A1 HIS 130 H 0.16 0.45 -0.18 -0.55 8.41 8.29 1rk3A1 HIS 130 HA 0.01 0.02 0.50 -0.75 4.63 4.41 1rk3A1 HIS 130 HB2 0.01 0.04 0.17 -0.04 3.26 3.45 1rk3A1 HIS 130 HB3 0.01 0.18 0.28 -0.04 3.20 3.62 1rk3A1 HIS 130 HD2 0.00 0.00 -0.02 -0.04 6.97 6.91 1rk3A1 HIS 130 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 1rk3A1 ILE 131 H 0.08 0.56 -0.05 -0.55 8.25 8.29 1rk3A1 ILE 131 HA -0.12 0.02 0.36 -0.75 4.18 3.68 1rk3A1 ILE 131 HB 0.02 0.08 0.19 -0.04 1.89 2.14 1rk3A1 ILE 131 HG12 0.02 -0.02 0.05 -0.04 1.49 1.50 1rk3A1 ILE 131 HG13 0.09 0.11 0.09 -0.04 1.21 1.47 1rk3A1 ILE 131 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 1rk3A1 ILE 131 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 1rk3A1 ILE 132 H 0.00 0.45 -0.20 -0.55 8.25 7.96 1rk3A1 ILE 132 HA -0.04 0.03 0.48 -0.75 4.18 3.89 1rk3A1 ILE 132 HB 0.02 0.11 0.14 -0.04 1.89 2.12 1rk3A1 ILE 132 HG12 -0.09 -0.03 0.01 -0.04 1.49 1.34 1rk3A1 ILE 132 HG13 -0.00 0.03 0.06 -0.04 1.21 1.26 1rk3A1 ILE 132 HG23 -0.05 -0.02 -0.10 -0.04 0.93 0.72 1rk3A1 ILE 132 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.87 1rk3A1 ALA 133 H -0.02 0.54 -0.12 -0.55 8.40 8.25 1rk3A1 ALA 133 HA -0.00 -0.03 0.47 -0.75 4.34 4.03 1rk3A1 ALA 133 HB3 -0.00 0.04 0.17 -0.04 1.41 1.57 1rk3A1 ILE 134 H -0.17 0.63 -0.05 -0.55 8.25 8.11 1rk3A1 ILE 134 HA -0.09 -0.02 0.45 -0.75 4.18 3.76 1rk3A1 ILE 134 HB -0.21 0.12 0.15 -0.04 1.89 1.91 1rk3A1 ILE 134 HG12 -0.20 -0.04 0.04 -0.04 1.49 1.25 1rk3A1 ILE 134 HG13 -0.42 0.01 0.05 -0.04 1.21 0.81 1rk3A1 ILE 134 HG23 -0.14 -0.01 -0.06 -0.04 0.93 0.68 1rk3A1 ILE 134 HD13 -0.56 -0.02 -0.06 -0.04 0.88 0.20 1rk3A1 LEU 135 H -0.07 0.41 -0.23 -0.55 8.37 7.92 1rk3A1 LEU 135 HA -0.08 0.09 0.41 -0.75 4.35 4.02 1rk3A1 LEU 135 HB2 -0.03 0.05 0.14 -0.04 1.64 1.77 1rk3A1 LEU 135 HB3 0.07 -0.07 -0.06 -0.04 1.64 1.54 1rk3A1 LEU 135 HG -0.10 0.10 0.04 -0.04 1.64 1.63 1rk3A1 LEU 135 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.76 1rk3A1 LEU 135 HD23 -0.29 0.00 -0.06 -0.04 0.89 0.50 1rk3A1 LEU 136 H -0.04 0.64 -0.01 -0.55 8.37 8.42 1rk3A1 LEU 136 HA -0.13 0.00 0.47 -0.75 4.35 3.94 1rk3A1 LEU 136 HB2 -0.02 0.14 0.20 -0.04 1.64 1.91 1rk3A1 LEU 136 HB3 -0.08 -0.05 -0.01 -0.04 1.64 1.46 1rk3A1 LEU 136 HG -0.04 0.17 0.07 -0.04 1.64 1.80 1rk3A1 LEU 136 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 1rk3A1 LEU 136 HD23 -0.01 -0.04 -0.13 -0.04 0.89 0.66 1rk3A1 ASP 137 H -0.03 0.54 -0.09 -0.55 8.40 8.27 1rk3A1 ASP 137 HA 0.08 -0.01 0.44 -0.75 4.63 4.38 1rk3A1 ASP 137 HB2 0.03 0.01 0.13 -0.04 2.71 2.84 1rk3A1 ASP 137 HB3 -0.01 0.12 0.15 -0.04 2.70 2.92 1rk3A1 ALA 138 H -0.00 0.62 -0.17 -0.55 8.40 8.30 1rk3A1 ALA 138 HA 0.04 -0.01 0.36 -0.75 4.34 3.98 1rk3A1 ALA 138 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 1rk3A1 HIS 139 H 0.22 0.57 -0.21 -0.55 8.41 8.45 1rk3A1 HIS 139 HA 0.14 0.04 0.56 -0.75 4.63 4.61 1rk3A1 HIS 139 HB2 0.02 -0.00 0.10 -0.04 3.26 3.35 1rk3A1 HIS 139 HB3 -0.13 0.10 0.18 -0.04 3.20 3.31 1rk3A1 HIS 139 HD2 -0.02 -0.03 -0.06 -0.04 6.97 6.82 1rk3A1 HIS 139 HE1 -0.16 0.01 -0.03 -0.04 7.75 7.52 1rk3A1 HIS 140 H -0.12 0.57 -0.02 -0.55 8.41 8.29 1rk3A1 HIS 140 HA -0.10 0.06 0.41 -0.75 4.63 4.24 1rk3A1 HIS 140 HB2 0.02 0.06 0.16 -0.04 3.26 3.46 1rk3A1 HIS 140 HB3 -0.00 -0.07 0.09 -0.04 3.20 3.17 1rk3A1 HIS 140 HD2 0.00 0.02 -0.01 -0.04 6.97 6.94 1rk3A1 HIS 140 HE1 0.04 -0.07 -0.05 -0.04 7.75 7.62 1rk3A1 LYS 141 H 0.08 0.44 -0.39 -0.55 8.42 7.99 1rk3A1 LYS 141 HA 0.05 0.01 0.44 -0.75 4.32 4.06 1rk3A1 LYS 141 HB2 0.05 0.15 0.07 -0.04 1.87 2.10 1rk3A1 LYS 141 HB3 0.03 -0.07 0.03 -0.04 1.79 1.75 1rk3A1 LYS 141 HG2 0.04 -0.07 -0.01 -0.04 1.46 1.38 1rk3A1 LYS 141 HG3 0.06 0.06 -0.02 -0.04 1.46 1.53 1rk3A1 LYS 141 HD2 0.03 0.03 -0.11 -0.04 1.69 1.59 1rk3A1 LYS 141 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.59 1rk3A1 LYS 141 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.89 1rk3A1 LYS 141 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.89 1rk3A1 THR 142 H 0.05 0.34 -0.36 -0.55 8.28 7.76 1rk3A1 THR 142 HA 0.01 0.11 0.87 -0.75 4.39 4.63 1rk3A1 THR 142 HB 0.06 -0.09 0.17 -0.04 4.32 4.42 1rk3A1 THR 142 HG23 0.07 -0.03 -0.18 -0.04 1.22 1.03 1rk3A1 TYR 143 H 0.01 0.39 -0.12 -0.55 8.29 8.02 1rk3A1 TYR 143 HA 0.03 0.07 0.81 -0.75 4.56 4.72 1rk3A1 TYR 143 HB2 -0.18 0.00 -0.10 -0.04 3.06 2.74 1rk3A1 TYR 143 HB3 -0.56 0.03 0.10 -0.04 2.98 2.51 1rk3A1 TYR 143 HD2 0.08 -0.03 -0.27 -0.04 7.15 6.89 1rk3A1 TYR 143 HE2 0.16 0.01 -0.17 -0.04 6.85 6.81 1rk3A1 ASP 144 H -0.16 0.15 0.00 -0.55 8.40 7.85 1rk3A1 ASP 144 HA -0.06 0.25 0.70 -0.75 4.63 4.77 1rk3A1 ASP 144 HB2 -0.02 0.14 0.02 -0.04 2.71 2.81 1rk3A1 ASP 144 HB3 -0.04 -0.01 0.17 -0.04 2.70 2.77 1rk3A1 PRO 145 HA -0.48 0.14 0.33 -0.51 4.44 3.92 1rk3A1 PRO 145 HB2 -0.05 0.02 0.06 -0.04 2.28 2.27 1rk3A1 PRO 145 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 1rk3A1 PRO 145 HG2 -0.06 -0.02 0.05 -0.04 2.03 1.95 1rk3A1 PRO 145 HG3 -0.02 0.06 0.09 -0.04 2.03 2.13 1rk3A1 PRO 145 HD2 -0.06 0.02 0.29 -0.04 3.68 3.88 1rk3A1 PRO 145 HD3 0.04 0.56 0.36 -0.04 3.65 4.57 1rk3A1 THR 146 H -0.24 0.01 -0.37 -0.55 8.28 7.14 1rk3A1 THR 146 HA -0.11 0.23 0.80 -0.75 4.39 4.56 1rk3A1 THR 146 HB -0.05 0.04 0.08 -0.04 4.32 4.35 1rk3A1 THR 146 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.09 1rk3A1 TYR 147 H -0.53 0.40 -0.11 -0.55 8.29 7.51 1rk3A1 TYR 147 HA -0.43 0.02 0.33 -0.75 4.56 3.72 1rk3A1 TYR 147 HB2 -0.41 0.27 -0.12 -0.04 3.06 2.76 1rk3A1 TYR 147 HB3 -1.55 -0.08 0.17 -0.04 2.98 1.48 1rk3A1 TYR 147 HD2 -0.37 -0.01 -0.22 -0.04 7.15 6.51 1rk3A1 TYR 147 HE2 -0.00 0.02 -0.05 -0.04 6.85 6.78 1rk3A1 ALA 148 H -0.10 0.04 -0.15 -0.55 8.40 7.64 1rk3A1 ALA 148 HA -0.03 0.18 0.21 -0.75 4.34 3.94 1rk3A1 ALA 148 HB3 -0.03 0.01 0.00 -0.04 1.41 1.35 1rk3A1 ASP 149 H -0.04 0.08 -0.17 -0.55 8.40 7.73 1rk3A1 ASP 149 HA -0.11 0.12 0.44 -0.75 4.63 4.32 1rk3A1 ASP 149 HB2 -0.22 0.03 -0.02 -0.04 2.71 2.46 1rk3A1 ASP 149 HB3 -0.19 0.03 0.07 -0.04 2.70 2.58 1rk3A1 PHE 150 H -0.10 0.40 -0.54 -0.55 8.34 7.55 1rk3A1 PHE 150 HA -2.04 0.04 0.25 -0.75 4.62 2.12 1rk3A1 PHE 150 HB2 -0.63 0.23 0.12 -0.04 3.15 2.83 1rk3A1 PHE 150 HB3 -1.27 -0.01 0.03 -0.04 3.06 1.76 1rk3A1 PHE 150 HD2 -0.35 -0.12 -0.07 -0.04 7.28 6.70 1rk3A1 PHE 150 HE2 0.10 -0.02 -0.03 -0.04 7.38 7.38 1rk3A1 PHE 150 HZ 0.12 0.01 -0.03 -0.04 7.32 7.38 1rk3A1 ARG 151 H -0.18 0.24 -0.37 -0.55 8.46 7.60 1rk3A1 ARG 151 HA 0.09 0.07 0.41 -0.75 4.34 4.14 1rk3A1 ASP 152 H -0.29 0.39 -0.28 -0.55 8.40 7.67 1rk3A1 ASP 152 HA -0.00 0.06 0.41 -0.75 4.63 4.34 1rk3A1 ASP 152 HB2 -0.06 0.10 0.05 -0.04 2.71 2.76 1rk3A1 ASP 152 HB3 0.04 -0.06 0.10 -0.04 2.70 2.74 1rk3A1 PHE 153 H -0.26 0.30 -0.57 -0.55 8.34 7.26 1rk3A1 PHE 153 HA -0.08 -0.03 0.44 -0.75 4.62 4.19 1rk3A1 PHE 153 HB2 -0.07 0.13 0.02 -0.04 3.15 3.19 1rk3A1 PHE 153 HB3 -0.23 0.02 0.10 -0.04 3.06 2.91 1rk3A1 PHE 153 HD2 -0.53 0.01 -0.16 -0.04 7.28 6.56 1rk3A1 PHE 153 HE2 -1.16 -0.04 -0.08 -0.04 7.38 6.06 1rk3A1 PHE 153 HZ -1.36 -0.05 -0.11 -0.04 7.32 5.75 1rk3A1 ARG 154 H 0.10 0.04 0.10 -0.55 8.46 8.15 1rk3A1 ARG 154 HA 0.11 0.08 0.59 -0.75 4.34 4.36 1rk3A1 ARG 154 HB2 0.06 -0.04 -0.13 -0.04 1.90 1.75 1rk3A1 ARG 154 HB3 0.08 0.04 -0.04 -0.04 1.80 1.85 1rk3A1 ARG 154 HG2 0.05 0.00 0.06 -0.04 1.67 1.74 1rk3A1 ARG 154 HG3 0.04 -0.02 0.08 -0.04 1.67 1.73 1rk3A1 ARG 154 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 1rk3A1 ARG 154 HD3 0.02 -0.01 0.03 -0.04 3.22 3.21 1rk3A1 PRO 155 HA 0.19 0.14 0.30 -0.51 4.44 4.57 1rk3A1 PRO 155 HB2 0.05 0.09 -0.06 -0.04 2.28 2.32 1rk3A1 PRO 155 HB3 0.09 0.01 0.10 -0.04 2.02 2.17 1rk3A1 PRO 155 HG2 0.06 -0.02 0.03 -0.04 2.03 2.06 1rk3A1 PRO 155 HG3 0.06 -0.01 0.07 -0.04 2.03 2.10 1rk3A1 PRO 155 HD2 0.08 0.01 0.19 -0.04 3.68 3.92 1rk3A1 PRO 155 HD3 0.09 0.20 0.22 -0.04 3.65 4.12 1rk3A1 PRO 156 HA 0.01 0.00 0.56 -0.51 4.44 4.50 1rk3A1 PRO 156 HB2 -0.04 -0.03 -0.01 -0.04 2.28 2.16 1rk3A1 PRO 156 HB3 -0.30 0.01 0.11 -0.04 2.02 1.80 1rk3A1 PRO 156 HG2 -0.08 -0.06 0.11 -0.04 2.03 1.96 1rk3A1 PRO 156 HG3 -0.11 0.14 0.04 -0.04 2.03 2.07 1rk3A1 PRO 156 HD2 0.04 0.04 0.19 -0.04 3.68 3.92 1rk3A1 PRO 156 HD3 -0.20 0.21 0.14 -0.04 3.65 3.75 1rk3A1 VAL 157 H 0.05 0.30 0.18 -0.55 8.24 8.21 1rk3A1 VAL 157 HA 0.02 0.14 0.66 -0.75 4.13 4.20 1rk3A1 VAL 157 HB 0.03 0.07 0.14 -0.04 2.12 2.33 1rk3A1 VAL 157 HG13 0.02 -0.04 -0.12 -0.04 0.97 0.79 1rk3A1 VAL 157 HG23 0.03 0.05 -0.11 -0.04 0.95 0.88 1rk3A1 ARG 158 H 0.02 0.28 -0.08 -0.55 8.46 8.12 1rk3A1 ARG 158 HA 0.04 0.05 0.59 -0.75 4.34 4.26 1rk3A1 ARG 158 HB2 0.02 0.03 0.17 -0.04 1.90 2.08 1rk3A1 ARG 158 HB3 0.04 -0.02 0.07 -0.04 1.80 1.85 1rk3A1 ARG 158 HG2 0.07 -0.01 -0.08 -0.04 1.67 1.60 1rk3A1 ARG 158 HG3 0.04 -0.09 -0.41 -0.04 1.67 1.17 1rk3A1 ARG 158 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 1rk3A1 ARG 158 HD3 0.03 -0.04 0.01 -0.04 3.22 3.18 1rk3A1 MET 159 H 0.02 0.08 -0.09 -0.55 8.47 7.94 1rk3A1 MET 159 HA 0.01 0.11 0.03 -0.75 4.52 3.92 1rk3A1 MET 159 HB2 0.01 0.05 0.08 -0.04 2.15 2.25 1rk3A1 MET 159 HB3 0.02 0.03 0.10 -0.04 2.03 2.13 1rk3A1 MET 159 HG2 0.02 -0.03 0.07 -0.04 2.63 2.65 1rk3A1 MET 159 HG3 0.01 0.03 0.06 -0.04 2.56 2.62 1rk3A1 MET 159 HE3 0.02 0.00 0.11 -0.04 2.10 2.19 1rk3A1 PRO 219 HA 0.00 0.00 0.24 -0.51 4.44 4.18 1rk3A1 PRO 219 HB2 0.01 -0.09 0.20 -0.04 2.28 2.36 1rk3A1 PRO 219 HB3 0.01 0.01 0.23 -0.04 2.02 2.24 1rk3A1 PRO 219 HG2 0.01 -0.11 0.24 -0.04 2.03 2.13 1rk3A1 PRO 219 HG3 0.01 0.02 0.15 -0.04 2.03 2.18 1rk3A1 PRO 219 HD2 0.00 0.01 0.07 -0.04 3.68 3.73 1rk3A1 PRO 219 HD3 0.00 0.01 0.06 -0.04 3.65 3.69 1rk3A1 LEU 220 H 0.01 0.06 0.15 -0.55 8.37 8.04 1rk3A1 LEU 220 HA 0.01 0.05 0.34 -0.75 4.35 4.00 1rk3A1 LEU 220 HB2 -0.01 0.23 0.15 -0.04 1.64 1.97 1rk3A1 LEU 220 HB3 -0.01 -0.01 0.15 -0.04 1.64 1.73 1rk3A1 LEU 220 HG -0.02 0.00 -0.22 -0.04 1.64 1.37 1rk3A1 LEU 220 HD13 -0.04 0.02 -0.10 -0.04 0.93 0.77 1rk3A1 LEU 220 HD23 -0.01 -0.05 -0.01 -0.04 0.89 0.77 1rk3A1 SER 221 H 0.02 -0.02 0.07 -0.55 8.46 7.99 1rk3A1 SER 221 HA 0.02 0.16 0.28 -0.75 4.49 4.20 1rk3A1 SER 221 HB2 0.03 0.01 0.02 -0.04 3.95 3.97 1rk3A1 SER 221 HB3 0.02 -0.05 -0.05 -0.04 3.93 3.82 1rk3A1 MET 222 H 0.04 0.31 -0.01 -0.55 8.47 8.26 1rk3A1 MET 222 HA 0.08 0.07 0.92 -0.75 4.52 4.84 1rk3A1 MET 222 HB2 0.07 0.03 -0.16 -0.04 2.15 2.04 1rk3A1 MET 222 HB3 0.08 -0.06 0.04 -0.04 2.03 2.04 1rk3A1 MET 222 HG2 0.07 0.10 0.04 -0.04 2.63 2.80 1rk3A1 MET 222 HG3 0.11 -0.12 0.09 -0.04 2.56 2.59 1rk3A1 MET 222 HE3 0.26 0.01 -0.00 -0.04 2.10 2.33 1rk3A1 LEU 223 H 0.03 0.38 -0.22 -0.55 8.37 8.01 1rk3A1 LEU 223 HA 0.02 -0.03 0.52 -0.75 4.35 4.09 1rk3A1 LEU 223 HB2 0.00 -0.08 0.14 -0.04 1.64 1.66 1rk3A1 LEU 223 HB3 0.01 0.18 0.16 -0.04 1.64 1.95 1rk3A1 LEU 223 HG 0.00 0.05 -0.25 -0.04 1.64 1.40 1rk3A1 LEU 223 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 1rk3A1 LEU 223 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 1rk3A1 PRO 224 HA -0.01 0.21 0.61 -0.51 4.44 4.74 1rk3A1 PRO 224 HB2 0.06 0.04 0.02 -0.04 2.28 2.36 1rk3A1 PRO 224 HB3 0.02 0.02 0.08 -0.04 2.02 2.11 1rk3A1 PRO 224 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 1rk3A1 PRO 224 HG3 0.01 0.06 0.09 -0.04 2.03 2.16 1rk3A1 PRO 224 HD2 0.04 0.17 -0.09 -0.04 3.68 3.76 1rk3A1 PRO 224 HD3 0.02 0.19 0.14 -0.04 3.65 3.96 1rk3A1 HIS 225 H 0.13 0.19 -0.24 -0.55 8.41 7.95 1rk3A1 HIS 225 HA -0.01 0.20 0.37 -0.75 4.63 4.44 1rk3A1 HIS 225 HB2 0.08 0.10 -0.28 -0.04 3.26 3.12 1rk3A1 HIS 225 HB3 0.03 -0.03 0.06 -0.04 3.20 3.22 1rk3A1 HIS 225 HD2 0.07 -0.06 -0.14 -0.04 6.97 6.79 1rk3A1 HIS 225 HE1 0.10 0.07 -0.03 -0.04 7.75 7.84 1rk3A1 LEU 226 H 0.00 0.58 -0.08 -0.55 8.37 8.33 1rk3A1 LEU 226 HA -0.36 -0.00 0.46 -0.75 4.35 3.69 1rk3A1 LEU 226 HB2 -0.06 0.14 0.07 -0.04 1.64 1.75 1rk3A1 LEU 226 HB3 -0.17 -0.07 0.03 -0.04 1.64 1.39 1rk3A1 LEU 226 HG 0.00 0.13 0.02 -0.04 1.64 1.75 1rk3A1 LEU 226 HD13 -0.07 -0.03 -0.17 -0.04 0.93 0.63 1rk3A1 LEU 226 HD23 -0.46 -0.02 -0.10 -0.04 0.89 0.27 1rk3A1 ALA 227 H -0.09 0.72 -0.12 -0.55 8.40 8.37 1rk3A1 ALA 227 HA -0.06 -0.01 0.52 -0.75 4.34 4.03 1rk3A1 ALA 227 HB3 -0.04 0.02 0.13 -0.04 1.41 1.49 1rk3A1 ASP 228 H -0.28 0.52 -0.22 -0.55 8.40 7.87 1rk3A1 ASP 228 HA -0.31 -0.03 0.49 -0.75 4.63 4.03 1rk3A1 ASP 228 HB2 -0.43 0.27 0.26 -0.04 2.71 2.78 1rk3A1 ASP 228 HB3 -0.71 -0.06 0.05 -0.04 2.70 1.95 1rk3A1 LEU 229 H -0.72 0.50 -0.07 -0.55 8.37 7.54 1rk3A1 LEU 229 HA -1.27 0.02 0.39 -0.75 4.35 2.73 1rk3A1 LEU 229 HB2 -0.81 0.05 0.08 -0.04 1.64 0.92 1rk3A1 LEU 229 HB3 -0.56 0.06 0.18 -0.04 1.64 1.28 1rk3A1 LEU 229 HG -0.31 0.01 -0.31 -0.04 1.64 0.98 1rk3A1 LEU 229 HD13 -0.40 -0.02 -0.01 -0.04 0.93 0.46 1rk3A1 LEU 229 HD23 -0.43 -0.01 -0.06 -0.04 0.89 0.35 1rk3A1 VAL 230 H -0.30 0.62 -0.19 -0.55 8.24 7.81 1rk3A1 VAL 230 HA -0.13 0.02 0.44 -0.75 4.13 3.70 1rk3A1 VAL 230 HB -0.10 0.12 0.18 -0.04 2.12 2.28 1rk3A1 VAL 230 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.84 1rk3A1 VAL 230 HG23 -0.11 0.02 0.01 -0.04 0.95 0.83 1rk3A1 SER 231 H -0.23 0.58 -0.23 -0.55 8.46 8.03 1rk3A1 SER 231 HA -0.18 -0.04 0.35 -0.75 4.49 3.86 1rk3A1 SER 231 HB2 -0.16 0.23 0.21 -0.04 3.95 4.19 1rk3A1 SER 231 HB3 -0.16 0.09 0.14 -0.04 3.93 3.96 1rk3A1 TYR 232 H -0.16 0.67 -0.13 -0.55 8.29 8.12 1rk3A1 TYR 232 HA -0.07 -0.03 0.43 -0.75 4.56 4.14 1rk3A1 TYR 232 HB2 -0.16 0.01 0.10 -0.04 3.06 2.97 1rk3A1 TYR 232 HB3 -0.32 0.17 0.18 -0.04 2.98 2.98 1rk3A1 TYR 232 HD2 0.10 0.05 -0.07 -0.04 7.15 7.18 1rk3A1 TYR 232 HE2 0.13 -0.01 -0.04 -0.04 6.85 6.88 1rk3A1 SER 233 H -0.01 0.51 -0.28 -0.55 8.46 8.13 1rk3A1 SER 233 HA -0.04 0.01 0.31 -0.75 4.49 4.01 1rk3A1 SER 233 HB2 -0.03 0.08 0.14 -0.04 3.95 4.10 1rk3A1 SER 233 HB3 0.03 -0.06 0.03 -0.04 3.93 3.88 1rk3A1 ILE 234 H -0.10 0.60 -0.14 -0.55 8.25 8.06 1rk3A1 ILE 234 HA -0.07 0.00 0.50 -0.75 4.18 3.86 1rk3A1 ILE 234 HB -0.16 0.14 0.13 -0.04 1.89 1.96 1rk3A1 ILE 234 HG12 -0.16 -0.06 -0.03 -0.04 1.49 1.20 1rk3A1 ILE 234 HG13 -0.16 0.22 0.02 -0.04 1.21 1.24 1rk3A1 ILE 234 HG23 -0.14 -0.02 -0.11 -0.04 0.93 0.62 1rk3A1 ILE 234 HD13 -0.66 -0.03 -0.10 -0.04 0.88 0.05 1rk3A1 GLN 235 H -0.13 0.47 -0.19 -0.55 8.47 8.07 1rk3A1 GLN 235 HA -0.08 -0.02 0.33 -0.75 4.36 3.84 1rk3A1 GLN 235 HB2 -0.20 0.22 0.18 -0.04 2.15 2.31 1rk3A1 GLN 235 HB3 -0.11 -0.06 0.05 -0.04 2.02 1.86 1rk3A1 GLN 235 HG2 -0.07 -0.08 0.03 -0.04 2.40 2.24 1rk3A1 GLN 235 HG3 -0.10 0.24 0.11 -0.04 2.39 2.60 1rk3A1 GLN 235 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.88 1rk3A1 GLN 235 HE22 -0.04 0.02 -0.12 -0.04 7.69 7.51 1rk3A1 LYS 236 H -0.18 0.43 -0.16 -0.55 8.42 7.95 1rk3A1 LYS 236 HA -0.08 0.01 0.51 -0.75 4.32 4.01 1rk3A1 LYS 236 HB2 -0.09 0.07 0.15 -0.04 1.87 1.96 1rk3A1 LYS 236 HB3 -0.04 0.15 0.12 -0.04 1.79 1.98 1rk3A1 LYS 236 HG2 -0.62 0.16 0.03 -0.04 1.46 0.99 1rk3A1 LYS 236 HG3 -0.29 0.00 0.04 -0.04 1.46 1.18 1rk3A1 LYS 236 HD2 -0.12 0.04 0.10 -0.04 1.69 1.67 1rk3A1 LYS 236 HD3 -0.23 -0.08 -0.07 -0.04 1.68 1.25 1rk3A1 LYS 236 HE2 -0.91 -0.02 -0.02 -0.04 2.99 2.00 1rk3A1 LYS 236 HE3 -0.20 -0.04 -0.04 -0.04 2.99 2.68 1rk3A1 VAL 237 H -0.04 0.58 -0.13 -0.55 8.24 8.11 1rk3A1 VAL 237 HA 0.05 0.02 0.46 -0.75 4.13 3.91 1rk3A1 VAL 237 HB -0.01 0.12 0.20 -0.04 2.12 2.38 1rk3A1 VAL 237 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.80 1rk3A1 VAL 237 HG23 -0.00 0.04 -0.04 -0.04 0.95 0.90 1rk3A1 ILE 238 H -0.03 0.60 -0.16 -0.55 8.25 8.12 1rk3A1 ILE 238 HA -0.04 0.00 0.38 -0.75 4.18 3.77 1rk3A1 ILE 238 HB -0.03 0.16 0.11 -0.04 1.89 2.09 1rk3A1 ILE 238 HG12 -0.00 -0.06 -0.01 -0.04 1.49 1.38 1rk3A1 ILE 238 HG13 -0.03 0.08 0.04 -0.04 1.21 1.27 1rk3A1 ILE 238 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.77 1rk3A1 ILE 238 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.64 1rk3A1 GLY 239 H -0.01 0.37 -0.29 -0.55 8.43 7.95 1rk3A1 GLY 239 HA2 -0.02 -0.03 0.37 -0.51 4.01 3.82 1rk3A1 GLY 239 HA3 -0.00 0.08 0.28 -0.51 4.01 3.86 1rk3A1 PHE 240 H 0.14 0.60 -0.12 -0.55 8.34 8.40 1rk3A1 PHE 240 HA -0.05 0.02 0.40 -0.75 4.62 4.25 1rk3A1 PHE 240 HB2 0.02 0.05 0.03 -0.04 3.15 3.21 1rk3A1 PHE 240 HB3 -0.05 0.11 0.15 -0.04 3.06 3.23 1rk3A1 PHE 240 HD2 -0.03 0.04 -0.28 -0.04 7.28 6.96 1rk3A1 PHE 240 HE2 -0.07 0.02 -0.15 -0.04 7.38 7.13 1rk3A1 PHE 240 HZ -0.10 0.14 0.01 -0.04 7.32 7.33 1rk3A1 ALA 241 H -0.02 0.72 -0.11 -0.55 8.40 8.43 1rk3A1 ALA 241 HA -0.51 -0.02 0.31 -0.75 4.34 3.37 1rk3A1 ALA 241 HB3 -0.53 0.02 0.05 -0.04 1.41 0.91 1rk3A1 LYS 242 H -0.22 0.50 -0.32 -0.55 8.42 7.83 1rk3A1 LYS 242 HA -0.02 -0.05 0.26 -0.75 4.32 3.75 1rk3A1 LYS 242 HB2 -0.07 0.26 0.09 -0.04 1.87 2.11 1rk3A1 LYS 242 HB3 -0.02 -0.09 -0.10 -0.04 1.79 1.55 1rk3A1 LYS 242 HG2 0.07 -0.08 0.01 -0.04 1.46 1.42 1rk3A1 LYS 242 HG3 -0.01 0.15 0.01 -0.04 1.46 1.57 1rk3A1 LYS 242 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 1rk3A1 LYS 242 HD3 0.04 -0.07 -0.02 -0.04 1.68 1.59 1rk3A1 LYS 242 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1rk3A1 LYS 242 HE3 -0.00 0.05 -0.04 -0.04 2.99 2.95 1rk3A1 MET 243 H -0.24 0.42 -0.43 -0.55 8.47 7.67 1rk3A1 MET 243 HA -0.09 0.03 0.58 -0.75 4.52 4.29 1rk3A1 MET 243 HB2 -0.22 0.17 0.08 -0.04 2.15 2.14 1rk3A1 MET 243 HB3 -0.14 -0.09 0.12 -0.04 2.03 1.89 1rk3A1 MET 243 HG2 -0.05 -0.08 -0.03 -0.04 2.63 2.43 1rk3A1 MET 243 HG3 -0.07 0.08 -0.04 -0.04 2.56 2.49 1rk3A1 MET 243 HE3 0.00 0.03 -0.08 -0.04 2.10 2.01 1rk3A1 ILE 244 H -0.31 0.54 -0.31 -0.55 8.25 7.63 1rk3A1 ILE 244 HA -0.24 0.08 0.48 -0.75 4.18 3.75 1rk3A1 ILE 244 HB -0.16 0.02 0.13 -0.04 1.89 1.84 1rk3A1 ILE 244 HG12 -0.50 -0.06 -0.03 -0.04 1.49 0.87 1rk3A1 ILE 244 HG13 -0.63 0.18 0.05 -0.04 1.21 0.77 1rk3A1 ILE 244 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.71 1rk3A1 ILE 244 HD13 -0.26 -0.01 0.01 -0.04 0.88 0.58 1rk3A1 PRO 245 HA 0.01 -0.04 0.37 -0.51 4.44 4.27 1rk3A1 PRO 245 HB2 0.01 0.01 0.10 -0.04 2.28 2.36 1rk3A1 PRO 245 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 1rk3A1 PRO 245 HG2 -0.06 -0.04 0.12 -0.04 2.03 2.01 1rk3A1 PRO 245 HG3 -0.08 0.06 0.11 -0.04 2.03 2.07 1rk3A1 PRO 245 HD2 -0.08 0.05 0.20 -0.04 3.68 3.80 1rk3A1 PRO 245 HD3 -0.13 0.35 0.32 -0.04 3.65 4.15 1rk3A1 GLY 246 H 0.04 0.11 0.16 -0.55 8.43 8.18 1rk3A1 GLY 246 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 1rk3A1 GLY 246 HA3 0.03 0.19 0.64 -0.51 4.01 4.37 1rk3A1 PHE 247 H 0.15 0.86 -0.21 -0.55 8.34 8.59 1rk3A1 PHE 247 HA -0.02 -0.01 0.24 -0.75 4.62 4.07 1rk3A1 PHE 247 HB2 -0.06 0.05 0.08 -0.04 3.15 3.17 1rk3A1 PHE 247 HB3 -0.05 0.09 0.07 -0.04 3.06 3.13 1rk3A1 PHE 247 HD2 -0.03 -0.00 -0.14 -0.04 7.28 7.06 1rk3A1 PHE 247 HE2 -0.01 -0.00 -0.11 -0.04 7.38 7.22 1rk3A1 PHE 247 HZ -0.01 0.06 -0.00 -0.04 7.32 7.33 1rk3A1 ARG 248 H 0.10 0.11 -0.22 -0.55 8.46 7.89 1rk3A1 ARG 248 HA -0.01 0.14 0.44 -0.75 4.34 4.16 1rk3A1 ASP 249 H -0.03 0.45 -0.44 -0.55 8.40 7.82 1rk3A1 ASP 249 HA -0.03 0.12 0.74 -0.75 4.63 4.71 1rk3A1 ASP 249 HB2 -0.02 0.15 0.06 -0.04 2.71 2.86 1rk3A1 ASP 249 HB3 -0.02 -0.07 0.09 -0.04 2.70 2.66 1rk3A1 LEU 250 H -0.15 0.34 -0.20 -0.55 8.37 7.82 1rk3A1 LEU 250 HA -0.10 -0.04 0.60 -0.75 4.35 4.05 1rk3A1 LEU 250 HB2 -0.40 0.33 0.11 -0.04 1.64 1.64 1rk3A1 LEU 250 HB3 -0.23 -0.15 0.03 -0.04 1.64 1.25 1rk3A1 LEU 250 HG -0.15 0.06 -0.03 -0.04 1.64 1.48 1rk3A1 LEU 250 HD13 -0.35 0.02 -0.06 -0.04 0.93 0.50 1rk3A1 LEU 250 HD23 -0.08 -0.05 -0.07 -0.04 0.89 0.64 1rk3A1 THR 251 H -0.09 -0.00 0.17 -0.55 8.28 7.81 1rk3A1 THR 251 HA -0.06 0.21 0.55 -0.75 4.39 4.34 1rk3A1 THR 251 HB -0.04 -0.07 0.18 -0.04 4.32 4.34 1rk3A1 THR 251 HG23 -0.04 0.04 0.09 -0.04 1.22 1.28 1rk3A1 SER 252 H -0.04 0.18 0.18 -0.55 8.46 8.23 1rk3A1 SER 252 HA -0.06 0.19 0.48 -0.75 4.49 4.34 1rk3A1 SER 252 HB2 -0.02 0.08 0.09 -0.04 3.95 4.07 1rk3A1 SER 252 HB3 -0.02 0.05 0.15 -0.04 3.93 4.07 1rk3A1 ASP 253 H -0.03 0.05 -0.08 -0.55 8.40 7.79 1rk3A1 ASP 253 HA -0.02 0.14 0.43 -0.75 4.63 4.43 1rk3A1 ASP 253 HB2 -0.03 -0.10 0.10 -0.04 2.71 2.64 1rk3A1 ASP 253 HB3 -0.02 0.08 -0.07 -0.04 2.70 2.64 1rk3A1 ASP 254 H -0.06 0.03 -0.29 -0.55 8.40 7.53 1rk3A1 ASP 254 HA -0.04 0.10 0.49 -0.75 4.63 4.42 1rk3A1 ASP 254 HB2 -0.09 -0.03 0.13 -0.04 2.71 2.68 1rk3A1 ASP 254 HB3 -0.09 0.12 -0.03 -0.04 2.70 2.66 1rk3A1 GLN 255 H -0.15 0.56 -0.12 -0.55 8.47 8.22 1rk3A1 GLN 255 HA -0.26 0.06 0.46 -0.75 4.36 3.86 1rk3A1 GLN 255 HB2 -0.09 0.04 0.16 -0.04 2.15 2.22 1rk3A1 GLN 255 HB3 0.02 -0.01 -0.02 -0.04 2.02 1.97 1rk3A1 GLN 255 HG2 -1.29 0.01 -0.02 -0.04 2.40 1.07 1rk3A1 GLN 255 HG3 -0.44 0.03 -0.08 -0.04 2.39 1.86 1rk3A1 GLN 255 HE21 -0.05 -0.07 -0.05 -0.04 6.97 6.76 1rk3A1 GLN 255 HE22 -0.31 0.26 0.01 -0.04 7.69 7.61 1rk3A1 ILE 256 H -0.02 0.39 -0.37 -0.55 8.25 7.70 1rk3A1 ILE 256 HA 0.04 0.03 0.38 -0.75 4.18 3.88 1rk3A1 ILE 256 HB -0.00 0.09 0.18 -0.04 1.89 2.12 1rk3A1 ILE 256 HG12 0.01 -0.01 -0.01 -0.04 1.49 1.44 1rk3A1 ILE 256 HG13 0.01 0.01 0.00 -0.04 1.21 1.19 1rk3A1 ILE 256 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.76 1rk3A1 ILE 256 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.72 1rk3A1 VAL 257 H 0.00 0.48 0.06 -0.55 8.24 8.23 1rk3A1 VAL 257 HA 0.02 0.05 0.44 -0.75 4.13 3.89 1rk3A1 VAL 257 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 1rk3A1 VAL 257 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 1rk3A1 VAL 257 HG23 -0.00 0.06 -0.02 -0.04 0.95 0.96 1rk3A1 LEU 258 H 0.04 0.45 -0.39 -0.55 8.37 7.92 1rk3A1 LEU 258 HA 0.05 0.03 0.28 -0.75 4.35 3.96 1rk3A1 LEU 258 HB2 0.14 0.07 0.14 -0.04 1.64 1.96 1rk3A1 LEU 258 HB3 0.17 0.15 0.05 -0.04 1.64 1.96 1rk3A1 LEU 258 HG 0.01 0.05 0.02 -0.04 1.64 1.68 1rk3A1 LEU 258 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.82 1rk3A1 LEU 258 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 1rk3A1 LEU 259 H 0.11 0.48 -0.03 -0.55 8.37 8.38 1rk3A1 LEU 259 HA 0.07 0.02 0.50 -0.75 4.35 4.19 1rk3A1 LEU 259 HB2 0.10 0.16 0.17 -0.04 1.64 2.03 1rk3A1 LEU 259 HB3 0.05 -0.05 -0.02 -0.04 1.64 1.58 1rk3A1 LEU 259 HG 0.16 -0.00 -0.02 -0.04 1.64 1.73 1rk3A1 LEU 259 HD13 0.13 0.00 -0.02 -0.04 0.93 1.00 1rk3A1 LEU 259 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 1rk3A1 LYS 260 H 0.05 0.59 -0.12 -0.55 8.42 8.38 1rk3A1 LYS 260 HA 0.04 0.00 0.43 -0.75 4.32 4.04 1rk3A1 LYS 260 HB2 0.03 0.13 0.15 -0.04 1.87 2.14 1rk3A1 LYS 260 HB3 0.03 0.04 0.09 -0.04 1.79 1.91 1rk3A1 LYS 260 HG2 0.06 0.16 0.18 -0.04 1.46 1.82 1rk3A1 LYS 260 HG3 0.02 -0.07 0.10 -0.04 1.46 1.47 1rk3A1 LYS 260 HD2 0.02 -0.10 -0.01 -0.04 1.69 1.56 1rk3A1 LYS 260 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 1rk3A1 LYS 260 HE2 0.04 -0.08 -0.04 -0.04 2.99 2.87 1rk3A1 LYS 260 HE3 0.05 0.36 0.02 -0.04 2.99 3.37 1rk3A1 SER 261 H 0.04 0.42 -0.20 -0.55 8.46 8.17 1rk3A1 SER 261 HA 0.02 0.12 0.63 -0.75 4.49 4.51 1rk3A1 SER 261 HB2 0.01 -0.09 0.10 -0.04 3.95 3.92 1rk3A1 SER 261 HB3 0.02 -0.01 0.10 -0.04 3.93 3.99 1rk3A1 SER 262 H 0.04 0.34 -0.19 -0.55 8.46 8.10 1rk3A1 SER 262 HA -0.00 0.10 0.66 -0.75 4.49 4.48 1rk3A1 SER 262 HB2 0.02 -0.15 -0.05 -0.04 3.95 3.73 1rk3A1 SER 262 HB3 0.03 0.14 0.08 -0.04 3.93 4.14 1rk3A1 ALA 263 H 0.05 0.45 -0.15 -0.55 8.40 8.20 1rk3A1 ALA 263 HA 0.03 0.01 0.24 -0.75 4.34 3.85 1rk3A1 ALA 263 HB3 0.09 0.05 0.07 -0.04 1.41 1.58 1rk3A1 ILE 264 H 0.04 0.25 -0.20 -0.55 8.25 7.78 1rk3A1 ILE 264 HA -0.09 0.05 0.39 -0.75 4.18 3.77 1rk3A1 ILE 264 HB -0.53 0.07 0.05 -0.04 1.89 1.43 1rk3A1 ILE 264 HG12 -0.89 0.02 -0.05 -0.04 1.49 0.53 1rk3A1 ILE 264 HG13 -0.40 -0.04 -0.15 -0.04 1.21 0.58 1rk3A1 ILE 264 HG23 -0.18 0.04 -0.04 -0.04 0.93 0.71 1rk3A1 ILE 264 HD13 -0.67 -0.01 -0.01 -0.04 0.88 0.16 1rk3A1 GLU 265 H -0.08 0.21 -0.29 -0.55 8.60 7.89 1rk3A1 GLU 265 HA -0.15 -0.01 0.44 -0.75 4.29 3.82 1rk3A1 GLU 265 HB2 -0.05 0.19 0.14 -0.04 2.09 2.33 1rk3A1 GLU 265 HB3 -0.07 -0.05 -0.01 -0.04 1.99 1.82 1rk3A1 GLU 265 HG2 -0.13 -0.01 0.00 -0.04 2.34 2.16 1rk3A1 GLU 265 HG3 -0.09 0.00 0.06 -0.04 2.34 2.28 1rk3A1 VAL 266 H -0.03 0.74 -0.02 -0.55 8.24 8.38 1rk3A1 VAL 266 HA -0.03 -0.01 0.49 -0.75 4.13 3.82 1rk3A1 VAL 266 HB -0.01 0.09 0.03 -0.04 2.12 2.18 1rk3A1 VAL 266 HG13 -0.09 -0.02 -0.01 -0.04 0.97 0.81 1rk3A1 VAL 266 HG23 0.00 0.07 -0.02 -0.04 0.95 0.96 1rk3A1 ILE 267 H -0.02 0.55 -0.26 -0.55 8.25 7.96 1rk3A1 ILE 267 HA 0.04 0.02 0.46 -0.75 4.18 3.94 1rk3A1 ILE 267 HB -0.05 0.14 0.16 -0.04 1.89 2.09 1rk3A1 ILE 267 HG12 0.00 -0.06 -0.06 -0.04 1.49 1.32 1rk3A1 ILE 267 HG13 0.00 0.06 -0.05 -0.04 1.21 1.18 1rk3A1 ILE 267 HG23 -0.07 -0.03 -0.16 -0.04 0.93 0.63 1rk3A1 ILE 267 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.69 1rk3A1 MET 268 H -0.06 0.55 -0.13 -0.55 8.47 8.29 1rk3A1 MET 268 HA 0.06 0.00 0.45 -0.75 4.52 4.29 1rk3A1 MET 268 HB2 -0.16 0.12 0.17 -0.04 2.15 2.25 1rk3A1 MET 268 HB3 -0.11 -0.06 -0.02 -0.04 2.03 1.80 1rk3A1 MET 268 HG2 -0.10 -0.07 -0.03 -0.04 2.63 2.39 1rk3A1 MET 268 HG3 -0.16 0.12 0.02 -0.04 2.56 2.50 1rk3A1 MET 268 HE3 -0.22 -0.00 -0.11 -0.04 2.10 1.73 1rk3A1 LEU 269 H 0.05 0.61 -0.09 -0.55 8.37 8.39 1rk3A1 LEU 269 HA 0.27 0.01 0.40 -0.75 4.35 4.28 1rk3A1 LEU 269 HB2 -0.01 0.06 0.17 -0.04 1.64 1.82 1rk3A1 LEU 269 HB3 -0.04 -0.03 -0.07 -0.04 1.64 1.46 1rk3A1 LEU 269 HG 0.11 0.07 -0.02 -0.04 1.64 1.75 1rk3A1 LEU 269 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1rk3A1 LEU 269 HD23 0.18 -0.02 -0.08 -0.04 0.89 0.94 1rk3A1 ARG 270 H 0.07 0.79 -0.03 -0.55 8.46 8.73 1rk3A1 ARG 270 HA 0.19 -0.00 0.32 -0.75 4.34 4.09 1rk3A1 ARG 270 HB2 0.27 -0.06 0.06 -0.04 1.90 2.13 1rk3A1 ARG 270 HB3 0.03 0.07 0.11 -0.04 1.80 1.96 1rk3A1 ARG 270 HG2 0.19 0.16 0.05 -0.04 1.67 2.03 1rk3A1 ARG 270 HG3 0.42 -0.08 -0.21 -0.04 1.67 1.75 1rk3A1 ARG 270 HD2 0.06 0.04 -0.20 -0.04 3.22 3.09 1rk3A1 ARG 270 HD3 0.12 -0.06 -0.05 -0.04 3.22 3.20 1rk3A1 SER 271 H 0.24 0.44 -0.55 -0.55 8.46 8.04 1rk3A1 SER 271 HA 0.44 0.01 0.47 -0.75 4.49 4.65 1rk3A1 SER 271 HB2 0.21 -0.13 0.05 -0.04 3.95 4.04 1rk3A1 SER 271 HB3 0.15 0.28 0.09 -0.04 3.93 4.42 1rk3A1 ASN 272 H 0.29 0.53 -0.32 -0.55 8.53 8.49 1rk3A1 ASN 272 HA 0.24 -0.04 0.48 -0.75 4.76 4.68 1rk3A1 ASN 272 HB2 0.15 0.08 0.15 -0.04 2.88 3.21 1rk3A1 ASN 272 HB3 0.13 0.05 0.01 -0.04 2.79 2.93 1rk3A1 ASN 272 HD21 -0.07 0.10 0.13 -0.04 7.03 7.14 1rk3A1 ASN 272 HD22 -0.12 -0.08 0.10 -0.04 7.74 7.60 1rk3A1 GLN 273 H 0.18 0.38 -0.46 -0.55 8.47 8.02 1rk3A1 GLN 273 HA -0.01 0.04 0.37 -0.75 4.36 4.00 1rk3A1 GLN 273 HB2 -0.23 -0.03 0.07 -0.04 2.15 1.92 1rk3A1 GLN 273 HB3 -0.04 0.10 0.07 -0.04 2.02 2.11 1rk3A1 GLN 273 HG2 0.10 0.01 -0.14 -0.04 2.40 2.33 1rk3A1 GLN 273 HG3 -0.04 -0.02 0.08 -0.04 2.39 2.36 1rk3A1 GLN 273 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1rk3A1 GLN 273 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1rk3A1 SER 274 H 0.41 0.27 -0.22 -0.55 8.46 8.37 1rk3A1 SER 274 HA 0.26 0.21 0.86 -0.75 4.49 5.07 1rk3A1 SER 274 HB2 0.16 0.01 -0.16 -0.04 3.95 3.92 1rk3A1 SER 274 HB3 0.41 -0.02 -0.04 -0.04 3.93 4.23 1rk3A1 PHE 275 H 0.37 0.27 -0.14 -0.55 8.34 8.29 1rk3A1 PHE 275 HA -0.27 0.06 0.62 -0.75 4.62 4.28 1rk3A1 PHE 275 HB2 -0.23 0.03 0.04 -0.04 3.15 2.96 1rk3A1 PHE 275 HB3 -0.09 0.13 0.11 -0.04 3.06 3.17 1rk3A1 PHE 275 HD2 -1.14 0.01 -0.27 -0.04 7.28 5.85 1rk3A1 PHE 275 HE2 -0.52 -0.02 -0.28 -0.04 7.38 6.52 1rk3A1 PHE 275 HZ -0.24 -0.03 -0.07 -0.04 7.32 6.94 1rk3A1 THR 276 H -1.08 0.55 0.36 -0.55 8.28 7.57 1rk3A1 THR 276 HA -0.25 0.22 0.89 -0.75 4.39 4.50 1rk3A1 THR 276 HB -0.14 0.24 -0.03 -0.04 4.32 4.35 1rk3A1 THR 276 HG23 -0.22 -0.03 0.04 -0.04 1.22 0.96 1rk3A1 MET 277 H -0.17 0.27 0.14 -0.55 8.47 8.17 1rk3A1 MET 277 HA -0.22 0.07 0.47 -0.75 4.52 4.09 1rk3A1 MET 277 HB2 -0.04 0.03 0.10 -0.04 2.15 2.20 1rk3A1 MET 277 HB3 -0.03 0.03 0.09 -0.04 2.03 2.08 1rk3A1 MET 277 HG2 0.15 -0.02 0.00 -0.04 2.63 2.72 1rk3A1 MET 277 HG3 0.10 0.04 -0.02 -0.04 2.56 2.63 1rk3A1 MET 277 HE3 0.02 0.01 -0.06 -0.04 2.10 2.03 1rk3A1 ASP 278 H -0.15 0.05 -0.27 -0.55 8.40 7.49 1rk3A1 ASP 278 HA -0.07 0.08 0.38 -0.75 4.63 4.27 1rk3A1 ASP 278 HB2 -0.10 -0.07 0.05 -0.04 2.71 2.54 1rk3A1 ASP 278 HB3 -0.06 0.04 -0.02 -0.04 2.70 2.62 1rk3A1 ASP 279 H -0.17 0.08 -0.15 -0.55 8.40 7.62 1rk3A1 ASP 279 HA -0.07 0.28 0.82 -0.75 4.63 4.91 1rk3A1 ASP 279 HB2 -0.05 -0.01 0.11 -0.04 2.71 2.71 1rk3A1 ASP 279 HB3 -0.05 0.04 -0.06 -0.04 2.70 2.59 1rk3A1 MET 280 H -0.25 0.18 -0.15 -0.55 8.47 7.70 1rk3A1 MET 280 HA -0.42 0.06 0.33 -0.75 4.52 3.74 1rk3A1 MET 280 HB2 -0.02 0.09 0.08 -0.04 2.15 2.26 1rk3A1 MET 280 HB3 0.05 -0.06 0.18 -0.04 2.03 2.15 1rk3A1 MET 280 HG2 -0.03 0.04 -0.22 -0.04 2.63 2.38 1rk3A1 MET 280 HG3 0.02 -0.04 -0.04 -0.04 2.56 2.45 1rk3A1 MET 280 HE3 0.00 0.03 0.03 -0.04 2.10 2.12 1rk3A1 SER 281 H -0.61 0.28 0.10 -0.55 8.46 7.69 1rk3A1 SER 281 HA -0.03 0.23 0.95 -0.75 4.49 4.88 1rk3A1 SER 281 HB2 0.08 0.05 -0.20 -0.04 3.95 3.84 1rk3A1 SER 281 HB3 -0.03 0.07 -0.36 -0.04 3.93 3.57 1rk3A1 TRP 282 H 0.59 0.65 0.26 -0.55 7.97 8.93 1rk3A1 TRP 282 HA 0.13 0.21 0.72 -0.75 4.62 4.92 1rk3A1 TRP 282 HB2 0.38 -0.08 0.18 -0.04 3.23 3.66 1rk3A1 TRP 282 HB3 0.28 0.06 -0.09 -0.04 3.23 3.44 1rk3A1 TRP 282 HD1 0.29 0.16 -0.04 -0.04 7.22 7.59 1rk3A1 TRP 282 HE1 0.17 0.04 -0.20 -0.04 10.20 10.17 1rk3A1 TRP 282 HE3 0.27 0.20 -0.05 -0.04 7.59 7.97 1rk3A1 TRP 282 HZ2 0.03 0.04 -0.15 -0.04 7.44 7.32 1rk3A1 TRP 282 HZ3 0.18 -0.09 -0.22 -0.04 7.13 6.96 1rk3A1 TRP 282 HH2 0.09 -0.04 -0.16 -0.04 7.19 7.03 1rk3A1 ASP 283 H 0.08 0.77 0.07 -0.55 8.40 8.78 1rk3A1 ASP 283 HA -0.03 0.04 0.68 -0.75 4.63 4.56 1rk3A1 ASP 283 HB2 -0.04 -0.09 -0.07 -0.04 2.71 2.47 1rk3A1 ASP 283 HB3 -0.01 0.18 0.18 -0.04 2.70 3.01 1rk3A1 CYS 284 H -0.12 0.67 0.37 -0.55 8.50 8.87 1rk3A1 CYS 284 HA -0.63 0.21 0.83 -0.75 4.58 4.23 1rk3A1 CYS 284 HB2 -0.11 0.17 0.25 -0.04 2.97 3.24 1rk3A1 CYS 284 HB3 -1.04 -0.05 0.18 -0.04 2.97 2.02 1rk3A1 GLY 285 H -0.02 0.10 -0.38 -0.55 8.43 7.59 1rk3A1 GLY 285 HA2 0.06 0.01 0.24 -0.51 4.01 3.81 1rk3A1 GLY 285 HA3 0.09 0.20 0.32 -0.51 4.01 4.11 1rk3A1 SER 286 H -0.03 0.29 -0.35 -0.55 8.46 7.83 1rk3A1 SER 286 HA -0.05 0.11 0.49 -0.75 4.49 4.28 1rk3A1 SER 286 HB2 -0.12 -0.08 0.10 -0.04 3.95 3.82 1rk3A1 SER 286 HB3 -0.05 0.22 -0.23 -0.04 3.93 3.84 1rk3A1 GLN 287 H -0.09 0.19 0.09 -0.55 8.47 8.10 1rk3A1 GLN 287 HA -0.08 0.08 0.26 -0.75 4.36 3.86 1rk3A1 GLN 287 HB2 -0.07 -0.01 0.12 -0.04 2.15 2.15 1rk3A1 GLN 287 HB3 -0.08 0.05 -0.05 -0.04 2.02 1.90 1rk3A1 GLN 287 HG2 -0.04 0.01 -0.00 -0.04 2.40 2.32 1rk3A1 GLN 287 HG3 -0.05 0.04 0.02 -0.04 2.39 2.35 1rk3A1 GLN 287 HE21 -0.03 -0.00 -0.05 -0.04 6.97 6.84 1rk3A1 GLN 287 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.61 1rk3A1 ASP 288 H -0.24 0.04 -0.23 -0.55 8.40 7.42 1rk3A1 ASP 288 HA -0.17 0.08 0.48 -0.75 4.63 4.27 1rk3A1 ASP 288 HB2 -0.76 -0.06 0.00 -0.04 2.71 1.86 1rk3A1 ASP 288 HB3 -0.74 0.09 -0.08 -0.04 2.70 1.93 1rk3A1 TYR 289 H -0.25 0.17 -0.46 -0.55 8.29 7.20 1rk3A1 TYR 289 HA -0.19 0.16 0.61 -0.75 4.56 4.38 1rk3A1 TYR 289 HB2 -0.06 0.03 0.07 -0.04 3.06 3.06 1rk3A1 TYR 289 HB3 0.23 0.01 0.13 -0.04 2.98 3.30 1rk3A1 TYR 289 HD2 0.09 0.13 -0.19 -0.04 7.15 7.14 1rk3A1 TYR 289 HE2 0.06 0.03 -0.10 -0.04 6.85 6.80 1rk3A1 LYS 290 H -0.29 0.43 -0.46 -0.55 8.42 7.55 1rk3A1 LYS 290 HA -0.23 0.25 0.93 -0.75 4.32 4.52 1rk3A1 LYS 290 HB2 -0.11 0.04 -0.19 -0.04 1.87 1.58 1rk3A1 LYS 290 HB3 -0.09 0.08 0.09 -0.04 1.79 1.83 1rk3A1 LYS 290 HG2 -0.02 -0.04 -0.26 -0.04 1.46 1.10 1rk3A1 LYS 290 HG3 -0.04 0.01 -0.17 -0.04 1.46 1.22 1rk3A1 LYS 290 HD2 -0.05 -0.03 -0.18 -0.04 1.69 1.39 1rk3A1 LYS 290 HD3 -0.05 -0.02 -0.14 -0.04 1.68 1.43 1rk3A1 LYS 290 HE2 -0.04 -0.00 -0.18 -0.04 2.99 2.73 1rk3A1 LYS 290 HE3 -0.05 -0.01 -0.13 -0.04 2.99 2.76 1rk3A1 TYR 291 H 0.09 0.63 0.23 -0.55 8.29 8.68 1rk3A1 TYR 291 HA 0.18 0.14 0.87 -0.75 4.56 5.00 1rk3A1 TYR 291 HB2 0.31 -0.03 0.08 -0.04 3.06 3.37 1rk3A1 TYR 291 HB3 0.16 -0.02 -0.02 -0.04 2.98 3.06 1rk3A1 TYR 291 HD2 0.18 -0.01 -0.09 -0.04 7.15 7.19 1rk3A1 TYR 291 HE2 0.31 0.06 -0.07 -0.04 6.85 7.11 1rk3A1 ASP 292 H 0.27 0.08 0.21 -0.55 8.40 8.42 1rk3A1 ASP 292 HA 0.31 0.37 1.04 -0.75 4.63 5.60 1rk3A1 ASP 292 HB2 0.12 -0.07 0.21 -0.04 2.71 2.93 1rk3A1 ASP 292 HB3 0.11 0.14 -0.02 -0.04 2.70 2.89 1rk3A1 VAL 293 H 0.18 0.31 0.20 -0.55 8.24 8.38 1rk3A1 VAL 293 HA 0.25 0.09 0.31 -0.75 4.13 4.03 1rk3A1 VAL 293 HB 0.11 0.02 0.17 -0.04 2.12 2.39 1rk3A1 VAL 293 HG13 0.10 -0.00 -0.12 -0.04 0.97 0.91 1rk3A1 VAL 293 HG23 0.15 0.04 0.06 -0.04 0.95 1.17 1rk3A1 THR 294 H 0.12 0.09 -0.24 -0.55 8.28 7.71 1rk3A1 THR 294 HA 0.09 0.08 0.33 -0.75 4.39 4.14 1rk3A1 THR 294 HB 0.06 0.04 0.07 -0.04 4.32 4.46 1rk3A1 THR 294 HG23 0.07 0.01 0.03 -0.04 1.22 1.28 1rk3A1 ASP 295 H 0.15 0.08 -0.12 -0.55 8.40 7.96 1rk3A1 ASP 295 HA 0.11 0.08 0.58 -0.75 4.63 4.64 1rk3A1 ASP 295 HB2 0.25 0.05 0.14 -0.04 2.71 3.11 1rk3A1 ASP 295 HB3 0.21 0.08 0.01 -0.04 2.70 2.96 1rk3A1 VAL 296 H 0.16 0.40 -0.20 -0.55 8.24 8.05 1rk3A1 VAL 296 HA 0.06 0.11 0.33 -0.75 4.13 3.87 1rk3A1 VAL 296 HB 0.14 0.07 0.01 -0.04 2.12 2.29 1rk3A1 VAL 296 HG13 0.04 -0.01 -0.12 -0.04 0.97 0.84 1rk3A1 VAL 296 HG23 0.07 0.04 -0.11 -0.04 0.95 0.91 1rk3A1 SER 297 H 0.11 0.37 -0.15 -0.55 8.46 8.25 1rk3A1 SER 297 HA 0.09 0.26 0.70 -0.75 4.49 4.78 1rk3A1 SER 297 HB2 0.06 0.02 0.20 -0.04 3.95 4.19 1rk3A1 SER 297 HB3 0.09 -0.04 0.11 -0.04 3.93 4.05 1rk3A1 LYS 298 H 0.07 0.43 -0.24 -0.55 8.42 8.13 1rk3A1 LYS 298 HA 0.04 0.01 0.67 -0.75 4.32 4.28 1rk3A1 LYS 298 HB2 0.07 0.16 0.24 -0.04 1.87 2.30 1rk3A1 LYS 298 HB3 0.05 -0.25 0.25 -0.04 1.79 1.80 1rk3A1 LYS 298 HG2 0.04 -0.08 0.10 -0.04 1.46 1.48 1rk3A1 LYS 298 HG3 0.05 0.17 0.10 -0.04 1.46 1.74 1rk3A1 LYS 298 HD2 0.06 0.04 0.04 -0.04 1.69 1.78 1rk3A1 LYS 298 HD3 0.04 -0.09 0.06 -0.04 1.68 1.65 1rk3A1 LYS 298 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 1rk3A1 LYS 298 HE3 0.04 -0.01 0.03 -0.04 2.99 3.01 1rk3A1 ALA 299 H 0.06 0.35 -0.88 -0.55 8.40 7.39 1rk3A1 ALA 299 HA 0.02 0.10 0.79 -0.75 4.34 4.50 1rk3A1 ALA 299 HB3 0.07 0.04 -0.03 -0.04 1.41 1.45 1rk3A1 GLY 300 H 0.00 0.38 -0.09 -0.55 8.43 8.17 1rk3A1 GLY 300 HA2 -0.06 -0.01 0.30 -0.51 4.01 3.74 1rk3A1 GLY 300 HA3 -0.14 0.14 0.50 -0.51 4.01 3.99 1rk3A1 HIS 301 H 0.06 0.21 0.05 -0.55 8.41 8.19 1rk3A1 HIS 301 HA 0.01 0.17 0.94 -0.75 4.63 5.00 1rk3A1 HIS 301 HB2 0.03 0.09 -0.07 -0.04 3.26 3.27 1rk3A1 HIS 301 HB3 0.04 -0.08 0.01 -0.04 3.20 3.12 1rk3A1 HIS 301 HD2 0.04 0.05 -0.16 -0.04 6.97 6.85 1rk3A1 HIS 301 HE1 -0.22 0.04 -0.06 -0.04 7.75 7.47 1rk3A1 THR 302 H 0.13 0.13 0.17 -0.55 8.28 8.16 1rk3A1 THR 302 HA 0.07 0.29 0.90 -0.75 4.39 4.89 1rk3A1 THR 302 HB 0.04 -0.07 0.19 -0.04 4.32 4.44 1rk3A1 THR 302 HG23 0.02 0.07 -0.06 -0.04 1.22 1.21 1rk3A1 LEU 303 H 0.05 0.25 0.17 -0.55 8.37 8.30 1rk3A1 LEU 303 HA 0.07 0.02 0.45 -0.75 4.35 4.13 1rk3A1 LEU 303 HB2 0.04 0.04 0.15 -0.04 1.64 1.82 1rk3A1 LEU 303 HB3 0.04 0.06 0.02 -0.04 1.64 1.72 1rk3A1 LEU 303 HG 0.05 0.03 0.05 -0.04 1.64 1.74 1rk3A1 LEU 303 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 1rk3A1 LEU 303 HD23 0.07 -0.00 -0.02 -0.04 0.89 0.90 1rk3A1 GLU 304 H 0.04 0.07 -0.25 -0.55 8.60 7.92 1rk3A1 GLU 304 HA 0.03 0.09 0.39 -0.75 4.29 4.05 1rk3A1 GLU 304 HB2 0.03 -0.06 0.00 -0.04 2.09 2.03 1rk3A1 GLU 304 HB3 0.02 0.09 -0.04 -0.04 1.99 2.02 1rk3A1 GLU 304 HG2 0.02 -0.07 0.03 -0.04 2.34 2.28 1rk3A1 GLU 304 HG3 0.02 0.04 0.02 -0.04 2.34 2.37 1rk3A1 LEU 305 H 0.05 0.17 -0.31 -0.55 8.37 7.74 1rk3A1 LEU 305 HA 0.01 0.20 0.84 -0.75 4.35 4.65 1rk3A1 LEU 305 HB2 0.02 0.01 -0.06 -0.04 1.64 1.58 1rk3A1 LEU 305 HB3 0.04 0.02 0.08 -0.04 1.64 1.74 1rk3A1 LEU 305 HG -0.05 -0.02 -0.29 -0.04 1.64 1.24 1rk3A1 LEU 305 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.86 1rk3A1 LEU 305 HD23 -0.25 0.01 -0.05 -0.04 0.89 0.55 1rk3A1 ILE 306 H 0.07 0.43 0.13 -0.55 8.25 8.33 1rk3A1 ILE 306 HA 0.11 0.07 0.19 -0.75 4.18 3.79 1rk3A1 ILE 306 HB 0.10 -0.08 -0.02 -0.04 1.89 1.85 1rk3A1 ILE 306 HG12 0.11 0.01 -0.11 -0.04 1.49 1.46 1rk3A1 ILE 306 HG13 0.09 0.03 -0.08 -0.04 1.21 1.21 1rk3A1 ILE 306 HG23 0.17 0.01 -0.10 -0.04 0.93 0.97 1rk3A1 ILE 306 HD13 0.12 -0.01 -0.35 -0.04 0.88 0.60 1rk3A1 GLU 307 H 0.06 0.44 -0.05 -0.55 8.60 8.51 1rk3A1 GLU 307 HA 0.07 0.02 0.48 -0.75 4.29 4.11 1rk3A1 GLU 307 HB2 0.05 -0.08 0.12 -0.04 2.09 2.14 1rk3A1 GLU 307 HB3 0.04 0.15 0.10 -0.04 1.99 2.24 1rk3A1 GLU 307 HG2 0.04 -0.05 0.04 -0.04 2.34 2.33 1rk3A1 GLU 307 HG3 0.04 -0.01 0.01 -0.04 2.34 2.33 1rk3A1 PRO 308 HA 0.05 0.02 0.52 -0.51 4.44 4.52 1rk3A1 PRO 308 HB2 0.02 0.08 -0.09 -0.04 2.28 2.24 1rk3A1 PRO 308 HB3 0.03 -0.00 0.05 -0.04 2.02 2.06 1rk3A1 PRO 308 HG2 0.02 0.27 0.06 -0.04 2.03 2.33 1rk3A1 PRO 308 HG3 0.02 -0.02 0.04 -0.04 2.03 2.03 1rk3A1 PRO 308 HD2 0.04 0.06 -0.56 -0.04 3.68 3.18 1rk3A1 PRO 308 HD3 0.04 0.08 0.04 -0.04 3.65 3.77 1rk3A1 LEU 309 H 0.06 0.51 -0.32 -0.55 8.37 8.08 1rk3A1 LEU 309 HA 0.08 0.05 0.56 -0.75 4.35 4.28 1rk3A1 LEU 309 HB2 0.04 0.04 0.02 -0.04 1.64 1.70 1rk3A1 LEU 309 HB3 0.15 0.08 0.09 -0.04 1.64 1.91 1rk3A1 LEU 309 HG 0.45 -0.01 -0.27 -0.04 1.64 1.77 1rk3A1 LEU 309 HD13 0.11 -0.00 -0.02 -0.04 0.93 0.97 1rk3A1 LEU 309 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.78 1rk3A1 ILE 310 H 0.11 0.61 -0.03 -0.55 8.25 8.39 1rk3A1 ILE 310 HA -0.13 0.03 0.43 -0.75 4.18 3.76 1rk3A1 ILE 310 HB 0.07 0.09 0.21 -0.04 1.89 2.22 1rk3A1 ILE 310 HG12 0.18 0.24 0.11 -0.04 1.49 1.98 1rk3A1 ILE 310 HG13 0.13 -0.09 0.03 -0.04 1.21 1.24 1rk3A1 ILE 310 HG23 0.08 -0.02 -0.09 -0.04 0.93 0.86 1rk3A1 ILE 310 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.85 1rk3A1 LYS 311 H 0.04 0.59 -0.05 -0.55 8.42 8.44 1rk3A1 LYS 311 HA -0.00 -0.01 0.42 -0.75 4.32 3.98 1rk3A1 LYS 311 HB2 0.04 0.13 0.19 -0.04 1.87 2.19 1rk3A1 LYS 311 HB3 0.05 0.05 -0.07 -0.04 1.79 1.78 1rk3A1 LYS 311 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 1rk3A1 LYS 311 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1rk3A1 LYS 311 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 1rk3A1 LYS 311 HD3 0.03 0.06 -0.03 -0.04 1.68 1.71 1rk3A1 LYS 311 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1rk3A1 LYS 311 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1rk3A1 PHE 312 H 0.15 0.61 -0.25 -0.55 8.34 8.29 1rk3A1 PHE 312 HA -0.05 -0.03 0.47 -0.75 4.62 4.26 1rk3A1 PHE 312 HB2 -0.03 0.02 0.12 -0.04 3.15 3.22 1rk3A1 PHE 312 HB3 -0.04 0.19 0.18 -0.04 3.06 3.35 1rk3A1 PHE 312 HD2 -0.03 0.02 -0.10 -0.04 7.28 7.13 1rk3A1 PHE 312 HE2 -0.01 0.06 -0.13 -0.04 7.38 7.26 1rk3A1 PHE 312 HZ -0.02 -0.00 -0.10 -0.04 7.32 7.15 1rk3A1 GLN 313 H -0.10 0.49 -0.24 -0.55 8.47 8.07 1rk3A1 GLN 313 HA -0.38 0.03 0.27 -0.75 4.36 3.53 1rk3A1 GLN 313 HB2 -1.42 0.07 0.12 -0.04 2.15 0.88 1rk3A1 GLN 313 HB3 -1.93 -0.05 -0.01 -0.04 2.02 -0.02 1rk3A1 GLN 313 HG2 0.01 0.32 0.04 -0.04 2.40 2.73 1rk3A1 GLN 313 HG3 -0.41 -0.08 -0.09 -0.04 2.39 1.76 1rk3A1 GLN 313 HE21 0.40 0.46 0.01 -0.04 6.97 7.80 1rk3A1 GLN 313 HE22 0.41 -0.07 -0.06 -0.04 7.69 7.93 1rk3A1 VAL 314 H -0.23 0.55 -0.09 -0.55 8.24 7.91 1rk3A1 VAL 314 HA 0.04 -0.01 0.47 -0.75 4.13 3.88 1rk3A1 VAL 314 HB -0.03 0.09 0.15 -0.04 2.12 2.29 1rk3A1 VAL 314 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 1rk3A1 VAL 314 HG23 0.10 0.04 0.01 -0.04 0.95 1.06 1rk3A1 GLY 315 H -0.12 0.62 -0.04 -0.55 8.43 8.34 1rk3A1 GLY 315 HA2 -0.07 -0.02 0.40 -0.51 4.01 3.81 1rk3A1 GLY 315 HA3 -0.12 0.04 0.29 -0.51 4.01 3.72 1rk3A1 LEU 316 H -0.35 0.58 -0.27 -0.55 8.37 7.78 1rk3A1 LEU 316 HA -0.20 0.03 0.53 -0.75 4.35 3.95 1rk3A1 LEU 316 HB2 -0.73 -0.01 0.06 -0.04 1.64 0.92 1rk3A1 LEU 316 HB3 -0.40 0.10 0.11 -0.04 1.64 1.41 1rk3A1 LEU 316 HG -0.09 0.01 -0.17 -0.04 1.64 1.35 1rk3A1 LEU 316 HD13 -0.09 -0.03 0.01 -0.04 0.93 0.78 1rk3A1 LEU 316 HD23 -0.09 -0.00 -0.02 -0.04 0.89 0.73 1rk3A1 LYS 317 H -0.12 0.67 0.02 -0.55 8.42 8.44 1rk3A1 LYS 317 HA -0.01 0.01 0.44 -0.75 4.32 4.01 1rk3A1 LYS 317 HB2 0.07 0.12 0.22 -0.04 1.87 2.24 1rk3A1 LYS 317 HB3 0.05 -0.08 0.03 -0.04 1.79 1.75 1rk3A1 LYS 317 HG2 0.06 -0.00 0.06 -0.04 1.46 1.54 1rk3A1 LYS 317 HG3 0.25 0.01 -0.00 -0.04 1.46 1.67 1rk3A1 LYS 317 HD2 0.07 -0.14 0.01 -0.04 1.69 1.58 1rk3A1 LYS 317 HD3 0.04 -0.07 0.04 -0.04 1.68 1.64 1rk3A1 LYS 317 HE2 0.02 -0.11 0.05 -0.04 2.99 2.91 1rk3A1 LYS 317 HE3 0.03 -0.05 0.03 -0.04 2.99 2.96 1rk3A1 LYS 318 H -0.04 0.65 -0.19 -0.55 8.42 8.29 1rk3A1 LYS 318 HA 0.00 -0.04 0.29 -0.75 4.32 3.83 1rk3A1 LYS 318 HB2 -0.03 0.15 0.11 -0.04 1.87 2.05 1rk3A1 LYS 318 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.69 1rk3A1 LYS 318 HG2 0.00 -0.07 0.02 -0.04 1.46 1.38 1rk3A1 LYS 318 HG3 -0.01 0.13 0.03 -0.04 1.46 1.58 1rk3A1 LYS 318 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 1rk3A1 LYS 318 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 1rk3A1 LYS 318 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 1rk3A1 LYS 318 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 1rk3A1 LEU 319 H -0.04 0.39 -0.51 -0.55 8.37 7.66 1rk3A1 LEU 319 HA -0.01 0.03 0.43 -0.75 4.35 4.05 1rk3A1 LEU 319 HB2 -0.03 0.16 0.09 -0.04 1.64 1.82 1rk3A1 LEU 319 HB3 -0.02 -0.11 0.02 -0.04 1.64 1.49 1rk3A1 LEU 319 HG -0.08 0.29 0.12 -0.04 1.64 1.94 1rk3A1 LEU 319 HD13 -0.07 -0.03 -0.09 -0.04 0.93 0.71 1rk3A1 LEU 319 HD23 -0.05 -0.03 -0.05 -0.04 0.89 0.72 1rk3A1 ASN 320 H 0.02 0.60 -0.33 -0.55 8.53 8.27 1rk3A1 ASN 320 HA 0.04 0.04 0.32 -0.75 4.76 4.41 1rk3A1 ASN 320 HB2 0.09 0.09 -0.12 -0.04 2.88 2.90 1rk3A1 ASN 320 HB3 0.09 -0.10 0.17 -0.04 2.79 2.92 1rk3A1 ASN 320 HD21 0.02 -0.09 0.01 -0.04 7.03 6.93 1rk3A1 ASN 320 HD22 0.03 -0.00 0.06 -0.04 7.74 7.78 1rk3A1 LEU 321 H 0.04 0.09 -0.14 -0.55 8.37 7.82 1rk3A1 LEU 321 HA 0.13 0.06 0.22 -0.75 4.35 4.00 1rk3A1 LEU 321 HB2 0.06 -0.00 -0.03 -0.04 1.64 1.62 1rk3A1 LEU 321 HB3 0.09 -0.06 -0.05 -0.04 1.64 1.58 1rk3A1 LEU 321 HG 0.02 0.09 -0.06 -0.04 1.64 1.65 1rk3A1 LEU 321 HD13 0.07 -0.02 -0.15 -0.04 0.93 0.79 1rk3A1 LEU 321 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 1rk3A1 HIS 322 H 0.15 0.08 0.18 -0.55 8.41 8.28 1rk3A1 HIS 322 HA 0.03 0.20 0.68 -0.75 4.63 4.79 1rk3A1 HIS 322 HB2 0.13 -0.20 0.09 -0.04 3.26 3.25 1rk3A1 HIS 322 HB3 0.08 -0.08 0.10 -0.04 3.20 3.26 1rk3A1 HIS 322 HD2 -0.05 0.16 -0.02 -0.04 6.97 7.02 1rk3A1 HIS 322 HE1 -0.23 0.30 0.12 -0.04 7.75 7.89 1rk3A1 GLU 323 H 0.07 0.22 0.14 -0.55 8.60 8.49 1rk3A1 GLU 323 HA 0.04 0.13 0.32 -0.75 4.29 4.02 1rk3A1 GLU 323 HB2 0.06 0.04 0.16 -0.04 2.09 2.31 1rk3A1 GLU 323 HB3 0.07 0.00 0.02 -0.04 1.99 2.04 1rk3A1 GLU 323 HG2 0.08 -0.03 0.05 -0.04 2.34 2.40 1rk3A1 GLU 323 HG3 0.05 0.06 0.05 -0.04 2.34 2.45 1rk3A1 GLU 324 H 0.02 0.07 -0.34 -0.55 8.60 7.80 1rk3A1 GLU 324 HA -0.12 0.09 0.27 -0.75 4.29 3.78 1rk3A1 GLU 324 HB2 -0.57 -0.03 0.02 -0.04 2.09 1.47 1rk3A1 GLU 324 HB3 -0.75 0.04 -0.06 -0.04 1.99 1.18 1rk3A1 GLU 324 HG2 -0.16 0.05 -0.01 -0.04 2.34 2.18 1rk3A1 GLU 324 HG3 -0.09 0.03 -0.01 -0.04 2.34 2.23 1rk3A1 GLU 325 H -0.04 0.11 -0.20 -0.55 8.60 7.93 1rk3A1 GLU 325 HA -0.04 0.06 0.52 -0.75 4.29 4.07 1rk3A1 GLU 325 HB2 0.08 0.09 0.13 -0.04 2.09 2.34 1rk3A1 GLU 325 HB3 0.05 0.04 -0.02 -0.04 1.99 2.02 1rk3A1 GLU 325 HG2 0.14 0.03 -0.01 -0.04 2.34 2.46 1rk3A1 GLU 325 HG3 0.04 -0.08 -0.04 -0.04 2.34 2.22 1rk3A1 HIS 326 H 0.10 0.53 -0.19 -0.55 8.41 8.30 1rk3A1 HIS 326 HA -0.06 0.02 0.35 -0.75 4.63 4.19 1rk3A1 HIS 326 HB2 -0.05 0.02 -0.05 -0.04 3.26 3.14 1rk3A1 HIS 326 HB3 -0.11 0.10 0.08 -0.04 3.20 3.24 1rk3A1 HIS 326 HD2 -0.06 -0.02 -0.06 -0.04 6.97 6.78 1rk3A1 HIS 326 HE1 -0.29 0.03 -0.04 -0.04 7.75 7.40 1rk3A1 VAL 327 H -0.05 0.47 -0.20 -0.55 8.24 7.91 1rk3A1 VAL 327 HA -0.31 0.06 0.32 -0.75 4.13 3.45 1rk3A1 VAL 327 HB 0.14 0.03 -0.06 -0.04 2.12 2.19 1rk3A1 VAL 327 HG13 -0.20 0.05 -0.03 -0.04 0.97 0.74 1rk3A1 VAL 327 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 1rk3A1 LEU 328 H -0.04 0.39 -0.21 -0.55 8.37 7.96 1rk3A1 LEU 328 HA 0.02 0.02 0.50 -0.75 4.35 4.14 1rk3A1 LEU 328 HB2 -0.03 0.10 0.21 -0.04 1.64 1.88 1rk3A1 LEU 328 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.54 1rk3A1 LEU 328 HG -0.06 0.05 0.06 -0.04 1.64 1.65 1rk3A1 LEU 328 HD13 -0.08 -0.04 -0.14 -0.04 0.93 0.64 1rk3A1 LEU 328 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 1rk3A1 LEU 329 H -0.04 0.67 -0.18 -0.55 8.37 8.27 1rk3A1 LEU 329 HA 0.00 -0.02 0.43 -0.75 4.35 4.00 1rk3A1 LEU 329 HB2 -0.02 0.04 0.06 -0.04 1.64 1.68 1rk3A1 LEU 329 HB3 -0.09 0.12 0.07 -0.04 1.64 1.70 1rk3A1 LEU 329 HG -0.01 -0.02 -0.18 -0.04 1.64 1.38 1rk3A1 LEU 329 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1rk3A1 LEU 329 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1rk3A1 MET 330 H -0.17 0.54 -0.13 -0.55 8.47 8.17 1rk3A1 MET 330 HA -0.07 0.00 0.45 -0.75 4.52 4.14 1rk3A1 MET 330 HB2 -0.33 0.12 0.11 -0.04 2.15 2.00 1rk3A1 MET 330 HB3 -0.27 -0.03 -0.00 -0.04 2.03 1.69 1rk3A1 MET 330 HG2 -0.25 -0.08 0.01 -0.04 2.63 2.27 1rk3A1 MET 330 HG3 -0.53 0.17 0.02 -0.04 2.56 2.18 1rk3A1 MET 330 HE3 -0.97 0.01 -0.13 -0.04 2.10 0.97 1rk3A1 ALA 331 H 0.12 0.43 -0.31 -0.55 8.40 8.09 1rk3A1 ALA 331 HA 0.15 0.04 0.33 -0.75 4.34 4.10 1rk3A1 ALA 331 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 1rk3A1 ILE 332 H 0.04 0.52 -0.13 -0.55 8.25 8.14 1rk3A1 ILE 332 HA 0.04 0.03 0.41 -0.75 4.18 3.91 1rk3A1 ILE 332 HB 0.03 0.09 0.08 -0.04 1.89 2.05 1rk3A1 ILE 332 HG12 0.06 -0.05 -0.04 -0.04 1.49 1.41 1rk3A1 ILE 332 HG13 0.04 0.05 0.00 -0.04 1.21 1.26 1rk3A1 ILE 332 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 1rk3A1 ILE 332 HD13 0.08 -0.01 -0.24 -0.04 0.88 0.67 1rk3A1 CYS 333 H 0.03 0.46 -0.32 -0.55 8.50 8.12 1rk3A1 CYS 333 HA 0.02 -0.02 0.36 -0.75 4.58 4.19 1rk3A1 CYS 333 HB2 0.00 -0.01 0.04 -0.04 2.97 2.96 1rk3A1 CYS 333 HB3 0.01 0.18 0.12 -0.04 2.97 3.24 1rk3A1 ILE 334 H 0.05 0.42 -0.22 -0.55 8.25 7.95 1rk3A1 ILE 334 HA 0.06 0.03 0.44 -0.75 4.18 3.95 1rk3A1 ILE 334 HB 0.05 0.12 0.14 -0.04 1.89 2.15 1rk3A1 ILE 334 HG12 0.04 -0.06 -0.04 -0.04 1.49 1.39 1rk3A1 ILE 334 HG13 0.06 0.10 0.04 -0.04 1.21 1.37 1rk3A1 ILE 334 HG23 0.03 -0.03 -0.18 -0.04 0.93 0.71 1rk3A1 ILE 334 HD13 0.14 -0.03 -0.09 -0.04 0.88 0.86 1rk3A1 VAL 335 H 0.07 0.54 -0.20 -0.55 8.24 8.10 1rk3A1 VAL 335 HA 0.11 0.08 0.58 -0.75 4.13 4.14 1rk3A1 VAL 335 HB 0.07 -0.02 0.15 -0.04 2.12 2.28 1rk3A1 VAL 335 HG13 0.07 -0.03 -0.00 -0.04 0.97 0.97 1rk3A1 VAL 335 HG23 0.16 0.05 -0.05 -0.04 0.95 1.07 1rk3A1 SER 336 H 0.05 0.45 -0.27 -0.55 8.46 8.15 1rk3A1 SER 336 HA 0.03 0.17 0.81 -0.75 4.49 4.75 1rk3A1 SER 336 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 1rk3A1 SER 336 HB3 0.02 -0.17 0.01 -0.04 3.93 3.74 1rk3A1 PRO 337 HA 0.01 0.06 0.39 -0.51 4.44 4.39 1rk3A1 PRO 337 HB2 0.01 -0.00 0.01 -0.04 2.28 2.25 1rk3A1 PRO 337 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 1rk3A1 PRO 337 HG2 0.01 0.02 0.03 -0.04 2.03 2.05 1rk3A1 PRO 337 HG3 0.02 0.00 0.06 -0.04 2.03 2.07 1rk3A1 PRO 337 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 1rk3A1 PRO 337 HD3 0.02 0.32 0.10 -0.04 3.65 4.06 1rk3A1 ASP 338 H 0.01 0.11 -0.38 -0.55 8.40 7.59 1rk3A1 ASP 338 HA 0.00 0.16 0.52 -0.75 4.63 4.56 1rk3A1 ASP 338 HB2 0.00 0.00 0.10 -0.04 2.71 2.78 1rk3A1 ASP 338 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.61 1rk3A1 ARG 339 H 0.01 0.22 -0.38 -0.55 8.46 7.76 1rk3A1 ARG 339 HA 0.00 0.10 0.45 -0.75 4.34 4.14 1rk3A1 ARG 339 HB2 0.01 -0.07 -0.06 -0.04 1.90 1.74 1rk3A1 ARG 339 HB3 0.01 0.09 0.00 -0.04 1.80 1.86 1rk3A1 ARG 339 HG2 0.02 0.02 0.03 -0.04 1.67 1.70 1rk3A1 ARG 339 HG3 0.03 0.06 0.04 -0.04 1.67 1.76 1rk3A1 ARG 339 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 1rk3A1 ARG 339 HD3 0.01 -0.09 -0.07 -0.04 3.22 3.02 1rk3A1 PRO 340 HA 0.00 -0.02 0.45 -0.51 4.44 4.36 1rk3A1 PRO 340 HB2 0.00 0.02 0.03 -0.04 2.28 2.30 1rk3A1 PRO 340 HB3 0.00 0.01 0.14 -0.04 2.02 2.12 1rk3A1 PRO 340 HG2 0.01 0.06 0.12 -0.04 2.03 2.17 1rk3A1 PRO 340 HG3 0.00 0.03 0.11 -0.04 2.03 2.14 1rk3A1 PRO 340 HD2 0.00 0.09 0.24 -0.04 3.68 3.97 1rk3A1 PRO 340 HD3 0.00 0.17 0.24 -0.04 3.65 4.02 1rk3A1 GLY 341 H 0.00 0.14 0.19 -0.55 8.43 8.21 1rk3A1 GLY 341 HA2 0.00 -0.03 0.28 -0.51 4.01 3.76 1rk3A1 GLY 341 HA3 0.00 0.15 0.46 -0.51 4.01 4.11 1rk3A1 VAL 342 H -0.00 0.43 -0.18 -0.55 8.24 7.94 1rk3A1 VAL 342 HA -0.01 -0.04 0.44 -0.75 4.13 3.76 1rk3A1 VAL 342 HB -0.00 0.13 0.06 -0.04 2.12 2.27 1rk3A1 VAL 342 HG13 -0.01 -0.07 -0.29 -0.04 0.97 0.56 1rk3A1 VAL 342 HG23 0.00 0.06 -0.08 -0.04 0.95 0.89 1rk3A1 GLN 343 H -0.02 0.02 0.16 -0.55 8.47 8.08 1rk3A1 GLN 343 HA -0.01 0.25 0.86 -0.75 4.36 4.70 1rk3A1 GLN 343 HB2 -0.02 -0.13 0.19 -0.04 2.15 2.15 1rk3A1 GLN 343 HB3 -0.01 0.00 0.04 -0.04 2.02 2.01 1rk3A1 GLN 343 HG2 -0.01 0.18 -0.03 -0.04 2.40 2.49 1rk3A1 GLN 343 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.33 1rk3A1 GLN 343 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 1rk3A1 GLN 343 HE22 -0.01 0.13 -0.13 -0.04 7.69 7.64 1rk3A1 ASP 344 H -0.02 0.08 0.09 -0.55 8.40 8.00 1rk3A1 ASP 344 HA -0.01 0.19 0.76 -0.75 4.63 4.81 1rk3A1 ASP 344 HB2 -0.02 0.05 0.13 -0.04 2.71 2.83 1rk3A1 ASP 344 HB3 -0.03 0.00 0.25 -0.04 2.70 2.88 1rk3A1 ALA 345 H -0.01 0.51 -0.15 -0.55 8.40 8.20 1rk3A1 ALA 345 HA -0.01 0.08 0.32 -0.75 4.34 3.98 1rk3A1 ALA 345 HB3 -0.00 0.06 0.03 -0.04 1.41 1.46 1rk3A1 LYS 346 H -0.01 0.11 -0.17 -0.55 8.42 7.79 1rk3A1 LYS 346 HA 0.00 0.12 0.45 -0.75 4.32 4.14 1rk3A1 LYS 346 HB2 -0.01 -0.04 0.06 -0.04 1.87 1.85 1rk3A1 LYS 346 HB3 -0.00 0.04 -0.00 -0.04 1.79 1.79 1rk3A1 LYS 346 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 1rk3A1 LYS 346 HG3 -0.00 0.04 0.03 -0.04 1.46 1.48 1rk3A1 LYS 346 HD2 0.00 0.02 0.02 -0.04 1.69 1.68 1rk3A1 LYS 346 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 1rk3A1 LYS 346 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 1rk3A1 LYS 346 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1rk3A1 LEU 347 H -0.01 0.12 -0.22 -0.55 8.37 7.72 1rk3A1 LEU 347 HA -0.01 0.07 0.44 -0.75 4.35 4.10 1rk3A1 LEU 347 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.63 1rk3A1 LEU 347 HB3 -0.02 0.09 0.13 -0.04 1.64 1.80 1rk3A1 LEU 347 HG -0.03 0.04 -0.22 -0.04 1.64 1.39 1rk3A1 LEU 347 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 1rk3A1 LEU 347 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.76 1rk3A1 VAL 348 H -0.01 0.38 -0.09 -0.55 8.24 7.97 1rk3A1 VAL 348 HA -0.00 0.07 0.38 -0.75 4.13 3.82 1rk3A1 VAL 348 HB -0.00 0.03 0.05 -0.04 2.12 2.16 1rk3A1 VAL 348 HG13 0.02 0.06 -0.48 -0.04 0.97 0.52 1rk3A1 VAL 348 HG23 -0.03 0.03 -0.07 -0.04 0.95 0.85 1rk3A1 GLU 349 H 0.00 0.51 -0.22 -0.55 8.60 8.35 1rk3A1 GLU 349 HA 0.02 0.07 0.45 -0.75 4.29 4.08 1rk3A1 GLU 349 HB2 0.01 0.02 0.13 -0.04 2.09 2.22 1rk3A1 GLU 349 HB3 0.01 0.08 0.17 -0.04 1.99 2.21 1rk3A1 GLU 349 HG2 0.01 -0.03 -0.13 -0.04 2.34 2.16 1rk3A1 GLU 349 HG3 0.02 -0.02 0.08 -0.04 2.34 2.38 1rk3A1 ALA 350 H 0.01 0.46 -0.13 -0.55 8.40 8.19 1rk3A1 ALA 350 HA 0.01 -0.02 0.44 -0.75 4.34 4.02 1rk3A1 ALA 350 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1rk3A1 ILE 351 H 0.01 0.50 -0.19 -0.55 8.25 8.03 1rk3A1 ILE 351 HA 0.02 0.00 0.52 -0.75 4.18 3.97 1rk3A1 ILE 351 HB 0.03 0.12 0.11 -0.04 1.89 2.12 1rk3A1 ILE 351 HG12 0.01 -0.09 0.00 -0.04 1.49 1.38 1rk3A1 ILE 351 HG13 0.00 0.14 0.06 -0.04 1.21 1.38 1rk3A1 ILE 351 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.84 1rk3A1 ILE 351 HD13 -0.01 -0.03 -0.19 -0.04 0.88 0.61 1rk3A1 GLN 352 H 0.03 0.56 -0.05 -0.55 8.47 8.46 1rk3A1 GLN 352 HA 0.04 0.03 0.50 -0.75 4.36 4.18 1rk3A1 GLN 352 HB2 0.04 0.32 0.27 -0.04 2.15 2.73 1rk3A1 GLN 352 HB3 0.03 -0.04 0.18 -0.04 2.02 2.15 1rk3A1 GLN 352 HG2 0.05 -0.23 0.05 -0.04 2.40 2.23 1rk3A1 GLN 352 HG3 0.04 0.15 0.14 -0.04 2.39 2.68 1rk3A1 GLN 352 HE21 0.03 -0.16 -0.01 -0.04 6.97 6.79 1rk3A1 GLN 352 HE22 0.04 0.44 -0.05 -0.04 7.69 8.07 1rk3A1 ASP 353 H 0.03 0.71 -0.03 -0.55 8.40 8.55 1rk3A1 ASP 353 HA 0.03 -0.03 0.42 -0.75 4.63 4.29 1rk3A1 ASP 353 HB2 0.02 0.11 0.17 -0.04 2.71 2.96 1rk3A1 ASP 353 HB3 0.01 -0.07 0.00 -0.04 2.70 2.60 1rk3A1 ARG 354 H 0.02 0.48 -0.29 -0.55 8.46 8.11 1rk3A1 ARG 354 HA 0.02 -0.04 0.46 -0.75 4.34 4.01 1rk3A1 ARG 354 HB2 0.02 0.01 0.13 -0.04 1.90 2.02 1rk3A1 ARG 354 HB3 0.02 0.30 0.14 -0.04 1.80 2.22 1rk3A1 ARG 354 HG2 0.02 0.03 -0.15 -0.04 1.67 1.53 1rk3A1 ARG 354 HG3 0.02 -0.12 0.04 -0.04 1.67 1.58 1rk3A1 ARG 354 HD2 0.03 -0.06 -0.04 -0.04 3.22 3.11 1rk3A1 ARG 354 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 1rk3A1 LEU 355 H 0.03 0.41 -0.21 -0.55 8.37 8.05 1rk3A1 LEU 355 HA 0.02 0.01 0.65 -0.75 4.35 4.28 1rk3A1 LEU 355 HB2 0.04 0.12 0.13 -0.04 1.64 1.89 1rk3A1 LEU 355 HB3 0.03 -0.05 0.05 -0.04 1.64 1.63 1rk3A1 LEU 355 HG 0.02 0.23 0.08 -0.04 1.64 1.94 1rk3A1 LEU 355 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 1rk3A1 LEU 355 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1rk3A1 SER 356 H 0.04 0.78 0.09 -0.55 8.46 8.82 1rk3A1 SER 356 HA 0.12 0.03 0.36 -0.75 4.49 4.24 1rk3A1 SER 356 HB2 0.04 0.04 0.17 -0.04 3.95 4.16 1rk3A1 SER 356 HB3 0.11 -0.07 -0.01 -0.04 3.93 3.92 1rk3A1 ASN 357 H 0.00 0.76 -0.01 -0.55 8.53 8.74 1rk3A1 ASN 357 HA -0.07 -0.02 0.48 -0.75 4.76 4.40 1rk3A1 ASN 357 HB2 -0.00 0.13 0.13 -0.04 2.88 3.10 1rk3A1 ASN 357 HB3 -0.01 -0.06 0.02 -0.04 2.79 2.69 1rk3A1 ASN 357 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 1rk3A1 ASN 357 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.62 1rk3A1 THR 358 H 0.02 0.41 -0.37 -0.55 8.28 7.78 1rk3A1 THR 358 HA 0.04 -0.05 0.54 -0.75 4.39 4.17 1rk3A1 THR 358 HB 0.03 0.21 0.21 -0.04 4.32 4.72 1rk3A1 THR 358 HG23 0.04 -0.05 -0.01 -0.04 1.22 1.16 1rk3A1 LEU 359 H 0.04 0.58 -0.15 -0.55 8.37 8.30 1rk3A1 LEU 359 HA 0.09 0.00 0.48 -0.75 4.35 4.17 1rk3A1 LEU 359 HB2 0.08 0.02 0.07 -0.04 1.64 1.77 1rk3A1 LEU 359 HB3 0.12 0.15 0.18 -0.04 1.64 2.06 1rk3A1 LEU 359 HG 0.23 -0.04 -0.21 -0.04 1.64 1.58 1rk3A1 LEU 359 HD13 0.10 -0.02 0.02 -0.04 0.93 0.99 1rk3A1 LEU 359 HD23 0.19 0.00 -0.07 -0.04 0.89 0.97 1rk3A1 GLN 360 H -0.09 0.59 -0.05 -0.55 8.47 8.38 1rk3A1 GLN 360 HA -0.13 -0.03 0.36 -0.75 4.36 3.80 1rk3A1 GLN 360 HB2 -0.18 0.06 0.17 -0.04 2.15 2.16 1rk3A1 GLN 360 HB3 -0.23 -0.04 0.03 -0.04 2.02 1.74 1rk3A1 GLN 360 HG2 -1.27 -0.10 0.03 -0.04 2.40 1.02 1rk3A1 GLN 360 HG3 -0.64 0.29 0.07 -0.04 2.39 2.06 1rk3A1 GLN 360 HE21 -0.17 -0.02 -0.07 -0.04 6.97 6.66 1rk3A1 GLN 360 HE22 -0.24 0.03 -0.35 -0.04 7.69 7.08 1rk3A1 THR 361 H -0.02 0.55 -0.12 -0.55 8.28 8.15 1rk3A1 THR 361 HA -0.01 0.03 0.43 -0.75 4.39 4.08 1rk3A1 THR 361 HB 0.04 0.04 0.16 -0.04 4.32 4.51 1rk3A1 THR 361 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 1rk3A1 TYR 362 H 0.15 0.61 -0.16 -0.55 8.29 8.35 1rk3A1 TYR 362 HA 0.04 -0.03 0.38 -0.75 4.56 4.19 1rk3A1 TYR 362 HB2 0.04 0.03 0.09 -0.04 3.06 3.18 1rk3A1 TYR 362 HB3 0.04 0.11 0.11 -0.04 2.98 3.20 1rk3A1 TYR 362 HD2 0.06 0.03 -0.17 -0.04 7.15 7.04 1rk3A1 TYR 362 HE2 0.09 -0.00 -0.06 -0.04 6.85 6.84 1rk3A1 ILE 363 H 0.14 0.59 -0.14 -0.55 8.25 8.30 1rk3A1 ILE 363 HA 0.07 -0.01 0.49 -0.75 4.18 3.98 1rk3A1 ILE 363 HB 0.04 0.13 0.19 -0.04 1.89 2.21 1rk3A1 ILE 363 HG12 0.06 -0.02 0.01 -0.04 1.49 1.50 1rk3A1 ILE 363 HG13 0.20 0.05 0.05 -0.04 1.21 1.47 1rk3A1 ILE 363 HG23 -0.03 -0.04 -0.04 -0.04 0.93 0.78 1rk3A1 ILE 363 HD13 0.13 -0.05 -0.11 -0.04 0.88 0.81 1rk3A1 ARG 364 H -0.01 0.45 -0.11 -0.55 8.46 8.24 1rk3A1 ARG 364 HA -0.01 0.04 0.39 -0.75 4.34 4.00 1rk3A1 ARG 364 HB2 -0.02 0.08 0.15 -0.04 1.90 2.06 1rk3A1 ARG 364 HB3 -0.02 -0.04 0.06 -0.04 1.80 1.77 1rk3A1 ARG 364 HG2 -0.02 -0.07 0.04 -0.04 1.67 1.58 1rk3A1 ARG 364 HG3 -0.03 0.26 0.11 -0.04 1.67 1.97 1rk3A1 ARG 364 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 1rk3A1 ARG 364 HD3 -0.04 -0.07 -0.01 -0.04 3.22 3.06 1rk3A1 CYS 365 H -0.07 0.43 -0.15 -0.55 8.50 8.16 1rk3A1 CYS 365 HA -0.04 0.11 0.64 -0.75 4.58 4.54 1rk3A1 CYS 365 HB2 -0.08 0.01 0.02 -0.04 2.97 2.88 1rk3A1 CYS 365 HB3 -0.05 -0.08 0.03 -0.04 2.97 2.83 1rk3A1 ARG 366 H -0.23 0.40 -0.05 -0.55 8.46 8.03 1rk3A1 ARG 366 HA -0.13 0.19 1.00 -0.75 4.34 4.64 1rk3A1 ARG 366 HB2 -1.27 0.13 0.06 -0.04 1.90 0.77 1rk3A1 ARG 366 HB3 -0.37 -0.08 0.11 -0.04 1.80 1.42 1rk3A1 ARG 366 HG2 -0.18 -0.06 -0.42 -0.04 1.67 0.97 1rk3A1 ARG 366 HG3 -0.23 -0.08 -0.04 -0.04 1.67 1.28 1rk3A1 ARG 366 HD2 -0.02 -0.05 0.03 -0.04 3.22 3.13 1rk3A1 ARG 366 HD3 -0.06 0.11 0.02 -0.04 3.22 3.24 1rk3A1 HIS 367 H -0.05 0.38 0.04 -0.55 8.41 8.24 1rk3A1 HIS 367 HA 0.05 0.18 1.00 -0.75 4.63 5.11 1rk3A1 HIS 367 HB2 -0.16 -0.11 0.07 -0.04 3.26 3.03 1rk3A1 HIS 367 HB3 -0.07 0.04 0.22 -0.04 3.20 3.35 1rk3A1 HIS 367 HD2 0.00 0.16 -0.32 -0.04 6.97 6.77 1rk3A1 HIS 367 HE1 -0.17 0.09 -0.02 -0.04 7.75 7.61 1rk3A1 PRO 368 HA 0.06 0.13 0.35 -0.51 4.44 4.46 1rk3A1 PRO 368 HB2 0.06 0.05 0.02 -0.04 2.28 2.37 1rk3A1 PRO 368 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1rk3A1 PRO 368 HG2 0.02 -0.01 0.08 -0.04 2.03 2.08 1rk3A1 PRO 368 HG3 0.02 0.06 -0.00 -0.04 2.03 2.06 1rk3A1 PRO 368 HD2 0.02 0.04 0.19 -0.04 3.68 3.88 1rk3A1 PRO 368 HD3 0.02 0.37 0.30 -0.04 3.65 4.30 1rk3A1 PRO 369 HA 0.06 -0.16 0.45 -0.51 4.44 4.29 1rk3A1 PRO 369 HB2 0.02 0.04 0.02 -0.04 2.28 2.32 1rk3A1 PRO 369 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1rk3A1 PRO 369 HG2 0.02 0.02 0.09 -0.04 2.03 2.13 1rk3A1 PRO 369 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1rk3A1 PRO 369 HD2 0.03 0.09 0.24 -0.04 3.68 4.00 1rk3A1 PRO 369 HD3 0.04 0.24 0.18 -0.04 3.65 4.07 1rk3A1 PRO 370 HA 0.03 0.01 0.38 -0.51 4.44 4.35 1rk3A1 PRO 370 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 1rk3A1 PRO 370 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 1rk3A1 PRO 370 HG2 0.03 0.07 0.05 -0.04 2.03 2.14 1rk3A1 PRO 370 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1rk3A1 PRO 370 HD2 0.04 0.12 0.23 -0.04 3.68 4.04 1rk3A1 PRO 370 HD3 0.02 0.10 0.27 -0.04 3.65 4.01 1rk3A1 GLY 371 H 0.10 0.30 0.01 -0.55 8.43 8.29 1rk3A1 GLY 371 HA2 0.07 0.07 0.35 -0.51 4.01 3.99 1rk3A1 GLY 371 HA3 0.21 0.12 0.31 -0.51 4.01 4.15 1rk3A1 SER 372 H 0.04 0.12 -0.51 -0.55 8.46 7.56 1rk3A1 SER 372 HA -0.40 0.06 0.30 -0.75 4.49 3.70 1rk3A1 SER 372 HB2 -0.05 -0.10 0.05 -0.04 3.95 3.80 1rk3A1 SER 372 HB3 -0.01 0.25 -0.17 -0.04 3.93 3.97 1rk3A1 HIS 373 H 0.08 0.62 -0.45 -0.55 8.41 8.12 1rk3A1 HIS 373 HA -0.02 -0.09 0.34 -0.75 4.63 4.10 1rk3A1 HIS 373 HB2 -0.01 0.00 0.15 -0.04 3.26 3.36 1rk3A1 HIS 373 HB3 -0.02 0.10 0.14 -0.04 3.20 3.37 1rk3A1 HIS 373 HD2 -0.01 0.03 -0.05 -0.04 6.97 6.89 1rk3A1 HIS 373 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 1rk3A1 GLN 374 H -0.14 0.11 0.25 -0.55 8.47 8.15 1rk3A1 GLN 374 HA -0.12 -0.05 0.37 -0.75 4.36 3.81 1rk3A1 GLN 374 HB2 -0.60 0.16 -0.23 -0.04 2.15 1.44 1rk3A1 GLN 374 HB3 -0.20 -0.08 0.22 -0.04 2.02 1.92 1rk3A1 GLN 374 HG2 -0.13 -0.04 0.07 -0.04 2.40 2.26 1rk3A1 GLN 374 HG3 -0.26 -0.01 0.06 -0.04 2.39 2.14 1rk3A1 GLN 374 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1rk3A1 GLN 374 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 1rk3A1 LEU 375 H -0.08 0.46 -0.19 -0.55 8.37 8.02 1rk3A1 LEU 375 HA -0.09 0.17 0.12 -0.75 4.35 3.79 1rk3A1 LEU 375 HB2 -0.19 0.21 -0.06 -0.04 1.64 1.55 1rk3A1 LEU 375 HB3 -0.13 -0.05 0.08 -0.04 1.64 1.50 1rk3A1 LEU 375 HG -0.06 -0.11 -0.21 -0.04 1.64 1.21 1rk3A1 LEU 375 HD13 -0.09 0.02 0.02 -0.04 0.93 0.84 1rk3A1 LEU 375 HD23 -0.37 0.00 -0.06 -0.04 0.89 0.42 1rk3A1 TYR 376 H 0.09 0.11 -0.08 -0.55 8.29 7.86 1rk3A1 TYR 376 HA -0.03 0.11 0.36 -0.75 4.56 4.24 1rk3A1 TYR 376 HB2 -0.02 0.06 0.08 -0.04 3.06 3.14 1rk3A1 TYR 376 HB3 -0.03 -0.04 0.08 -0.04 2.98 2.94 1rk3A1 TYR 376 HD2 -0.01 0.00 -0.07 -0.04 7.15 7.03 1rk3A1 TYR 376 HE2 0.00 0.02 -0.04 -0.04 6.85 6.80 1rk3A1 ALA 377 H 0.02 0.12 -0.23 -0.55 8.40 7.76 1rk3A1 ALA 377 HA -0.22 0.03 0.34 -0.75 4.34 3.73 1rk3A1 ALA 377 HB3 -0.04 0.03 0.06 -0.04 1.41 1.43 1rk3A1 LYS 378 H -0.09 0.48 -0.23 -0.55 8.42 8.03 1rk3A1 LYS 378 HA -0.08 0.01 0.58 -0.75 4.32 4.08 1rk3A1 LYS 378 HB2 -0.08 0.16 0.11 -0.04 1.87 2.01 1rk3A1 LYS 378 HB3 -0.07 -0.02 0.01 -0.04 1.79 1.68 1rk3A1 LYS 378 HG2 -0.06 -0.10 0.02 -0.04 1.46 1.28 1rk3A1 LYS 378 HG3 -0.10 0.10 0.06 -0.04 1.46 1.48 1rk3A1 LYS 378 HD2 -0.06 0.06 -0.04 -0.04 1.69 1.60 1rk3A1 LYS 378 HD3 -0.04 -0.06 -0.02 -0.04 1.68 1.52 1rk3A1 LYS 378 HE2 -0.14 -0.08 -0.02 -0.04 2.99 2.71 1rk3A1 LYS 378 HE3 -0.06 0.23 -0.02 -0.04 2.99 3.10 1rk3A1 MET 379 H -0.12 0.48 -0.15 -0.55 8.47 8.12 1rk3A1 MET 379 HA -0.07 0.08 0.66 -0.75 4.52 4.43 1rk3A1 MET 379 HB2 -0.13 0.09 0.16 -0.04 2.15 2.23 1rk3A1 MET 379 HB3 -0.06 -0.06 0.02 -0.04 2.03 1.89 1rk3A1 MET 379 HG2 -0.03 -0.02 -0.01 -0.04 2.63 2.53 1rk3A1 MET 379 HG3 -0.05 0.21 0.04 -0.04 2.56 2.71 1rk3A1 MET 379 HE3 0.02 -0.01 -0.07 -0.04 2.10 2.00 1rk3A1 ILE 380 H -0.30 0.50 -0.05 -0.55 8.25 7.85 1rk3A1 ILE 380 HA -0.15 0.05 0.43 -0.75 4.18 3.76 1rk3A1 ILE 380 HB -0.29 0.06 0.13 -0.04 1.89 1.75 1rk3A1 ILE 380 HG12 -1.15 0.25 0.02 -0.04 1.49 0.56 1rk3A1 ILE 380 HG13 -0.72 -0.05 -0.04 -0.04 1.21 0.35 1rk3A1 ILE 380 HG23 -0.11 -0.01 -0.06 -0.04 0.93 0.70 1rk3A1 ILE 380 HD13 -0.22 -0.01 -0.08 -0.04 0.88 0.54 1rk3A1 GLN 381 H -0.10 0.45 -0.24 -0.55 8.47 8.02 1rk3A1 GLN 381 HA -0.03 -0.00 0.46 -0.75 4.36 4.04 1rk3A1 GLN 381 HB2 -0.05 0.06 0.14 -0.04 2.15 2.25 1rk3A1 GLN 381 HB3 -0.05 0.17 0.13 -0.04 2.02 2.23 1rk3A1 GLN 381 HG2 -0.02 0.01 -0.01 -0.04 2.40 2.34 1rk3A1 GLN 381 HG3 -0.00 -0.01 -0.18 -0.04 2.39 2.17 1rk3A1 GLN 381 HE21 -0.01 -0.02 0.01 -0.04 6.97 6.91 1rk3A1 GLN 381 HE22 -0.03 0.04 0.02 -0.04 7.69 7.69 1rk3A1 LYS 382 H -0.03 0.39 -0.36 -0.55 8.42 7.87 1rk3A1 LYS 382 HA 0.16 -0.01 0.48 -0.75 4.32 4.20 1rk3A1 LYS 382 HB2 0.03 0.24 0.13 -0.04 1.87 2.22 1rk3A1 LYS 382 HB3 0.21 -0.05 -0.01 -0.04 1.79 1.90 1rk3A1 LYS 382 HG2 -0.07 0.30 0.13 -0.04 1.46 1.79 1rk3A1 LYS 382 HG3 -0.14 -0.01 0.02 -0.04 1.46 1.29 1rk3A1 LYS 382 HD2 -0.54 0.01 -0.01 -0.04 1.69 1.11 1rk3A1 LYS 382 HD3 -0.00 -0.10 0.01 -0.04 1.68 1.54 1rk3A1 LYS 382 HE2 -0.12 0.11 -0.12 -0.04 2.99 2.82 1rk3A1 LYS 382 HE3 -0.21 -0.07 -0.25 -0.04 2.99 2.41 1rk3A1 LEU 383 H 0.01 0.37 -0.28 -0.55 8.37 7.92 1rk3A1 LEU 383 HA 0.02 0.03 0.49 -0.75 4.35 4.14 1rk3A1 LEU 383 HB2 -0.02 0.23 0.13 -0.04 1.64 1.93 1rk3A1 LEU 383 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.56 1rk3A1 LEU 383 HG -0.02 0.12 0.04 -0.04 1.64 1.74 1rk3A1 LEU 383 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.77 1rk3A1 LEU 383 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1rk3A1 ALA 384 H -0.00 0.35 -0.24 -0.55 8.40 7.96 1rk3A1 ALA 384 HA -0.01 0.03 0.58 -0.75 4.34 4.19 1rk3A1 ALA 384 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 1rk3A1 ASP 385 H 0.05 0.56 -0.02 -0.55 8.40 8.44 1rk3A1 ASP 385 HA 0.02 -0.02 0.37 -0.75 4.63 4.24 1rk3A1 ASP 385 HB2 0.27 0.15 0.15 -0.04 2.71 3.24 1rk3A1 ASP 385 HB3 0.15 -0.06 0.01 -0.04 2.70 2.76 1rk3A1 LEU 386 H -0.02 0.67 -0.18 -0.55 8.37 8.29 1rk3A1 LEU 386 HA -0.33 -0.03 0.48 -0.75 4.35 3.71 1rk3A1 LEU 386 HB2 -0.07 0.16 0.11 -0.04 1.64 1.80 1rk3A1 LEU 386 HB3 -0.15 -0.07 0.02 -0.04 1.64 1.40 1rk3A1 LEU 386 HG -0.33 0.07 0.03 -0.04 1.64 1.36 1rk3A1 LEU 386 HD13 0.07 -0.02 -0.12 -0.04 0.93 0.83 1rk3A1 LEU 386 HD23 -0.54 -0.03 0.02 -0.04 0.89 0.30 1rk3A1 ARG 387 H -0.05 0.42 -0.33 -0.55 8.46 7.95 1rk3A1 ARG 387 HA -0.05 0.05 0.52 -0.75 4.34 4.11 1rk3A1 ARG 387 HB2 -0.02 0.12 0.16 -0.04 1.90 2.12 1rk3A1 ARG 387 HB3 -0.02 -0.07 0.09 -0.04 1.80 1.75 1rk3A1 ARG 387 HG2 -0.02 0.30 0.18 -0.04 1.67 2.09 1rk3A1 ARG 387 HG3 -0.02 -0.07 0.06 -0.04 1.67 1.61 1rk3A1 ARG 387 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.16 1rk3A1 ARG 387 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1rk3A1 SER 388 H -0.05 0.40 -0.20 -0.55 8.46 8.07 1rk3A1 SER 388 HA -0.03 0.02 0.38 -0.75 4.49 4.11 1rk3A1 SER 388 HB2 -0.03 0.16 0.13 -0.04 3.95 4.17 1rk3A1 SER 388 HB3 -0.02 -0.06 -0.04 -0.04 3.93 3.77 1rk3A1 LEU 389 H -0.10 0.52 -0.00 -0.55 8.37 8.24 1rk3A1 LEU 389 HA -0.07 0.00 0.56 -0.75 4.35 4.09 1rk3A1 LEU 389 HB2 -0.23 0.10 0.11 -0.04 1.64 1.58 1rk3A1 LEU 389 HB3 -0.17 -0.04 -0.02 -0.04 1.64 1.36 1rk3A1 LEU 389 HG -0.14 0.13 0.02 -0.04 1.64 1.61 1rk3A1 LEU 389 HD13 -0.49 -0.00 -0.10 -0.04 0.93 0.30 1rk3A1 LEU 389 HD23 -0.05 -0.02 -0.17 -0.04 0.89 0.61 1rk3A1 ASN 390 H -0.10 0.68 -0.22 -0.55 8.53 8.34 1rk3A1 ASN 390 HA -0.10 -0.04 0.41 -0.75 4.76 4.29 1rk3A1 ASN 390 HB2 -0.09 0.09 0.16 -0.04 2.88 3.00 1rk3A1 ASN 390 HB3 -0.06 0.17 0.23 -0.04 2.79 3.09 1rk3A1 ASN 390 HD21 -0.04 0.34 0.20 -0.04 7.03 7.50 1rk3A1 ASN 390 HD22 -0.05 -0.06 0.09 -0.04 7.74 7.68 1rk3A1 GLU 391 H -0.04 0.49 -0.10 -0.55 8.60 8.41 1rk3A1 GLU 391 HA -0.02 0.03 0.38 -0.75 4.29 3.92 1rk3A1 GLU 391 HB2 -0.02 0.08 0.19 -0.04 2.09 2.29 1rk3A1 GLU 391 HB3 -0.02 -0.07 0.07 -0.04 1.99 1.93 1rk3A1 GLU 391 HG2 -0.03 0.11 0.15 -0.04 2.34 2.54 1rk3A1 GLU 391 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.28 1rk3A1 GLU 392 H -0.02 0.54 -0.12 -0.55 8.60 8.46 1rk3A1 GLU 392 HA -0.01 0.01 0.51 -0.75 4.29 4.04 1rk3A1 GLU 392 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 1rk3A1 GLU 392 HB3 -0.01 0.08 0.17 -0.04 1.99 2.18 1rk3A1 GLU 392 HG2 0.01 0.15 -0.21 -0.04 2.34 2.25 1rk3A1 GLU 392 HG3 0.01 -0.08 -0.26 -0.04 2.34 1.98 1rk3A1 HIS 393 H 0.02 0.77 -0.01 -0.55 8.41 8.64 1rk3A1 HIS 393 HA -0.06 -0.07 0.51 -0.75 4.63 4.25 1rk3A1 HIS 393 HB2 -0.20 -0.03 0.08 -0.04 3.26 3.07 1rk3A1 HIS 393 HB3 -0.20 0.13 0.13 -0.04 3.20 3.23 1rk3A1 HIS 393 HD2 -0.46 -0.05 -0.02 -0.04 6.97 6.39 1rk3A1 HIS 393 HE1 -1.12 0.04 -0.06 -0.04 7.75 6.56 1rk3A1 SER 394 H -0.02 0.71 -0.12 -0.55 8.46 8.49 1rk3A1 SER 394 HA -0.10 0.03 0.45 -0.75 4.49 4.12 1rk3A1 SER 394 HB2 -0.04 0.02 0.13 -0.04 3.95 4.02 1rk3A1 SER 394 HB3 -0.02 0.14 0.21 -0.04 3.93 4.21 1rk3A1 LYS 395 H -0.03 0.52 -0.10 -0.55 8.42 8.25 1rk3A1 LYS 395 HA -0.02 0.01 0.41 -0.75 4.32 3.96 1rk3A1 LYS 395 HB2 -0.02 0.15 0.26 -0.04 1.87 2.23 1rk3A1 LYS 395 HB3 -0.02 -0.06 -0.00 -0.04 1.79 1.67 1rk3A1 LYS 395 HG2 -0.03 -0.05 0.06 -0.04 1.46 1.40 1rk3A1 LYS 395 HG3 -0.02 0.03 0.07 -0.04 1.46 1.50 1rk3A1 LYS 395 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1rk3A1 LYS 395 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.58 1rk3A1 LYS 395 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.94 1rk3A1 LYS 395 HE3 -0.01 0.05 -0.05 -0.04 2.99 2.94 1rk3A1 GLN 396 H -0.03 0.58 -0.03 -0.55 8.47 8.45 1rk3A1 GLN 396 HA -0.04 0.00 0.57 -0.75 4.36 4.13 1rk3A1 GLN 396 HB2 0.19 0.08 0.13 -0.04 2.15 2.51 1rk3A1 GLN 396 HB3 -0.00 0.01 0.15 -0.04 2.02 2.14 1rk3A1 GLN 396 HG2 0.02 -0.05 0.05 -0.04 2.40 2.38 1rk3A1 GLN 396 HG3 0.04 0.34 0.11 -0.04 2.39 2.84 1rk3A1 GLN 396 HE21 0.07 -0.31 -0.02 -0.04 6.97 6.67 1rk3A1 GLN 396 HE22 0.04 0.11 -0.06 -0.04 7.69 7.75 1rk3A1 TYR 397 H -0.10 0.77 -0.07 -0.55 8.29 8.34 1rk3A1 TYR 397 HA -0.14 -0.01 0.44 -0.75 4.56 4.10 1rk3A1 TYR 397 HB2 -0.64 -0.03 0.07 -0.04 3.06 2.42 1rk3A1 TYR 397 HB3 -0.26 0.13 0.17 -0.04 2.98 2.98 1rk3A1 TYR 397 HD2 0.05 0.02 -0.13 -0.04 7.15 7.05 1rk3A1 TYR 397 HE2 0.15 0.00 -0.23 -0.04 6.85 6.73 1rk3A1 ARG 398 H 0.02 0.63 -0.17 -0.55 8.46 8.39 1rk3A1 ARG 398 HA -0.06 0.02 0.35 -0.75 4.34 3.90 1rk3A1 ARG 398 HB2 0.02 0.24 0.18 -0.04 1.90 2.29 1rk3A1 ARG 398 HB3 -0.04 0.03 0.07 -0.04 1.80 1.83 1rk3A1 ARG 398 HG2 -0.03 -0.06 -0.00 -0.04 1.67 1.54 1rk3A1 ARG 398 HG3 0.05 0.01 0.02 -0.04 1.67 1.71 1rk3A1 ARG 398 HD2 -0.04 -0.03 -0.00 -0.04 3.22 3.10 1rk3A1 ARG 398 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.10 1rk3A1 SER 399 H -0.08 0.34 -0.24 -0.55 8.46 7.93 1rk3A1 SER 399 HA -0.04 0.02 0.47 -0.75 4.49 4.18 1rk3A1 SER 399 HB2 -0.06 -0.07 0.09 -0.04 3.95 3.88 1rk3A1 SER 399 HB3 -0.06 0.11 0.22 -0.04 3.93 4.16 1rk3A1 LEU 400 H -0.15 0.78 0.07 -0.55 8.37 8.52 1rk3A1 LEU 400 HA -0.11 -0.04 0.57 -0.75 4.35 4.02 1rk3A1 LEU 400 HB2 -0.24 0.08 0.19 -0.04 1.64 1.63 1rk3A1 LEU 400 HB3 -0.27 0.11 0.21 -0.04 1.64 1.65 1rk3A1 LEU 400 HG -0.14 -0.09 0.05 -0.04 1.64 1.41 1rk3A1 LEU 400 HD13 -0.29 0.05 -0.00 -0.04 0.93 0.65 1rk3A1 LEU 400 HD23 -0.12 -0.01 -0.22 -0.04 0.89 0.49 1rk3A1 SER 401 H -0.32 0.63 -0.20 -0.55 8.46 8.02 1rk3A1 SER 401 HA -0.16 0.03 0.31 -0.75 4.49 3.92 1rk3A1 SER 401 HB2 -0.24 -0.07 0.05 -0.04 3.95 3.65 1rk3A1 SER 401 HB3 -0.80 0.01 0.00 -0.04 3.93 3.10 1rk3A1 PHE 402 H 0.05 0.28 -0.37 -0.55 8.34 7.75 1rk3A1 PHE 402 HA -0.07 0.03 0.53 -0.75 4.62 4.36 1rk3A1 PHE 402 HB2 -0.07 0.18 0.16 -0.04 3.15 3.38 1rk3A1 PHE 402 HB3 -0.07 0.04 0.10 -0.04 3.06 3.09 1rk3A1 PHE 402 HD2 -0.04 0.02 0.00 -0.04 7.28 7.23 1rk3A1 PHE 402 HE2 -0.02 -0.04 0.01 -0.04 7.38 7.29 1rk3A1 PHE 402 HZ -0.02 -0.04 0.01 -0.04 7.32 7.23 1rk3A1 GLN 403 H 0.00 0.30 -0.19 -0.55 8.47 8.03 1rk3A1 GLN 403 HA -0.18 0.10 0.67 -0.75 4.36 4.20 1rk3A1 PRO 404 HA -0.09 0.13 0.29 -0.51 4.44 4.26 1rk3A1 PRO 404 HB2 -0.08 -0.01 0.03 -0.04 2.28 2.18 1rk3A1 PRO 404 HB3 -0.09 0.04 0.10 -0.04 2.02 2.04 1rk3A1 PRO 404 HG2 -0.14 -0.01 0.12 -0.04 2.03 1.96 1rk3A1 PRO 404 HG3 -0.20 0.14 0.13 -0.04 2.03 2.07 1rk3A1 PRO 404 HD2 -0.14 0.00 0.23 -0.04 3.68 3.73 1rk3A1 PRO 404 HD3 -0.28 0.34 0.45 -0.04 3.65 4.11 1rk3A1 GLU 405 H -0.06 0.10 -0.21 -0.55 8.60 7.88 1rk3A1 GLU 405 HA -0.04 0.11 0.57 -0.75 4.29 4.18 1rk3A1 GLU 405 HB2 -0.03 0.04 0.08 -0.04 2.09 2.14 1rk3A1 GLU 405 HB3 -0.04 -0.03 0.07 -0.04 1.99 1.96 1rk3A1 GLU 405 HG2 -0.04 0.07 -0.19 -0.04 2.34 2.15 1rk3A1 GLU 405 HG3 -0.03 0.03 -0.06 -0.04 2.34 2.24 1rk3A1 ASN 406 H -0.05 0.29 -0.18 -0.55 8.53 8.04 1rk3A1 ASN 406 HA -0.03 0.11 0.69 -0.75 4.76 4.77 1rk3A1 ASN 406 HB2 -0.07 0.28 0.20 -0.04 2.88 3.26 1rk3A1 ASN 406 HB3 -0.07 -0.03 -0.07 -0.04 2.79 2.58 1rk3A1 ASN 406 HD21 -0.05 -0.11 0.06 -0.04 7.03 6.89 1rk3A1 ASN 406 HD22 -0.07 0.39 0.23 -0.04 7.74 8.25 1rk3A1 SER 407 H -0.06 0.52 0.02 -0.55 8.46 8.39 1rk3A1 SER 407 HA -0.03 0.03 0.45 -0.75 4.49 4.19 1rk3A1 SER 407 HB2 -0.07 0.12 -0.00 -0.04 3.95 3.96 1rk3A1 SER 407 HB3 -0.04 0.00 -0.06 -0.04 3.93 3.79 1rk3A1 MET 408 H -0.03 0.42 -0.31 -0.55 8.47 8.00 1rk3A1 MET 408 HA -0.02 0.00 0.40 -0.75 4.52 4.16 1rk3A1 MET 408 HB2 -0.02 0.09 0.07 -0.04 2.15 2.25 1rk3A1 MET 408 HB3 -0.02 -0.03 -0.06 -0.04 2.03 1.88 1rk3A1 MET 408 HG2 -0.02 -0.05 0.05 -0.04 2.63 2.57 1rk3A1 MET 408 HG3 -0.03 0.12 0.06 -0.04 2.56 2.67 1rk3A1 MET 408 HE3 -0.02 0.00 0.05 -0.04 2.10 2.09 1rk3A1 LYS 409 H -0.02 0.34 -0.70 -0.55 8.42 7.49 1rk3A1 LYS 409 HA -0.01 0.05 0.50 -0.75 4.32 4.12 1rk3A1 LYS 409 HB2 -0.01 0.16 0.06 -0.04 1.87 2.04 1rk3A1 LYS 409 HB3 -0.00 -0.12 0.09 -0.04 1.79 1.71 1rk3A1 LYS 409 HG2 -0.01 0.25 0.13 -0.04 1.46 1.78 1rk3A1 LYS 409 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.45 1rk3A1 LYS 409 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 1rk3A1 LYS 409 HD3 -0.01 -0.02 -0.14 -0.04 1.68 1.48 1rk3A1 LYS 409 HE2 -0.00 0.03 0.03 -0.04 2.99 3.01 1rk3A1 LYS 409 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92 1rk3A1 LEU 410 H -0.00 0.37 -0.40 -0.55 8.37 7.79 1rk3A1 LEU 410 HA 0.01 0.06 0.59 -0.75 4.35 4.25 1rk3A1 LEU 410 HB2 0.04 0.13 0.05 -0.04 1.64 1.82 1rk3A1 LEU 410 HB3 0.07 -0.19 0.14 -0.04 1.64 1.62 1rk3A1 LEU 410 HG 0.02 0.15 -0.00 -0.04 1.64 1.76 1rk3A1 LEU 410 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.91 1rk3A1 LEU 410 HD23 0.10 -0.01 -0.10 -0.04 0.89 0.84 1rk3A1 THR 411 H -0.02 0.03 0.16 -0.55 8.28 7.90 1rk3A1 THR 411 HA -0.03 0.35 0.93 -0.75 4.39 4.89 1rk3A1 THR 411 HB -0.05 0.01 0.16 -0.04 4.32 4.40 1rk3A1 THR 411 HG23 -0.08 0.04 -0.11 -0.04 1.22 1.03 1rk3A1 PRO 412 HA -0.01 0.14 0.47 -0.51 4.44 4.52 1rk3A1 PRO 412 HB2 -0.03 -0.01 0.09 -0.04 2.28 2.30 1rk3A1 PRO 412 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 1rk3A1 PRO 412 HG2 -0.02 0.05 0.09 -0.04 2.03 2.12 1rk3A1 PRO 412 HG3 -0.01 0.11 0.06 -0.04 2.03 2.15 1rk3A1 PRO 412 HD2 -0.03 0.06 0.23 -0.04 3.68 3.90 1rk3A1 PRO 412 HD3 -0.02 0.29 0.22 -0.04 3.65 4.09 1rk3A1 LEU 413 H -0.06 0.14 -0.12 -0.55 8.37 7.79 1rk3A1 LEU 413 HA -0.08 0.10 0.32 -0.75 4.35 3.94 1rk3A1 LEU 413 HB2 -0.07 0.02 0.06 -0.04 1.64 1.61 1rk3A1 LEU 413 HB3 -0.11 -0.01 0.06 -0.04 1.64 1.54 1rk3A1 LEU 413 HG -0.16 0.00 -0.16 -0.04 1.64 1.28 1rk3A1 LEU 413 HD13 -0.08 0.00 -0.02 -0.04 0.93 0.80 1rk3A1 LEU 413 HD23 -0.10 0.04 -0.03 -0.04 0.89 0.76 1rk3A1 VAL 414 H -0.12 0.04 -0.18 -0.55 8.24 7.43 1rk3A1 VAL 414 HA -0.48 0.06 0.50 -0.75 4.13 3.46 1rk3A1 VAL 414 HB -0.05 -0.06 0.17 -0.04 2.12 2.14 1rk3A1 VAL 414 HG13 0.09 0.03 -0.08 -0.04 0.97 0.97 1rk3A1 VAL 414 HG23 -0.18 0.01 0.05 -0.04 0.95 0.78 1rk3A1 LEU 415 H -0.02 0.41 -0.28 -0.55 8.37 7.92 1rk3A1 LEU 415 HA 0.16 0.17 0.35 -0.75 4.35 4.27 1rk3A1 LEU 415 HB2 0.01 0.06 0.12 -0.04 1.64 1.80 1rk3A1 LEU 415 HB3 0.05 -0.04 -0.09 -0.04 1.64 1.53 1rk3A1 LEU 415 HG 0.05 0.02 -0.04 -0.04 1.64 1.64 1rk3A1 LEU 415 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.79 1rk3A1 LEU 415 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 1rk3A1 GLU 416 H -0.04 0.47 -0.09 -0.55 8.60 8.39 1rk3A1 GLU 416 HA 0.00 0.05 0.48 -0.75 4.29 4.06 1rk3A1 GLU 416 HB2 -0.02 0.02 0.08 -0.04 2.09 2.12 1rk3A1 GLU 416 HB3 -0.05 0.02 0.10 -0.04 1.99 2.02 1rk3A1 GLU 416 HG2 -0.02 0.03 -0.13 -0.04 2.34 2.19 1rk3A1 GLU 416 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.28 1rk3A1 VAL 417 H -0.15 0.53 -0.12 -0.55 8.24 7.95 1rk3A1 VAL 417 HA -0.04 0.07 0.47 -0.75 4.13 3.87 1rk3A1 VAL 417 HB -0.48 -0.00 0.11 -0.04 2.12 1.71 1rk3A1 VAL 417 HG13 -0.07 -0.02 -0.06 -0.04 0.97 0.78 1rk3A1 VAL 417 HG23 -0.13 -0.00 -0.02 -0.04 0.95 0.76 1rk3A1 PHE 418 H -0.19 0.56 0.06 -0.55 8.34 8.21 1rk3A1 PHE 418 HA -0.18 0.13 0.71 -0.75 4.62 4.53 1rk3A1 PHE 418 HB2 -0.74 0.13 0.08 -0.04 3.15 2.58 1rk3A1 PHE 418 HB3 -1.15 -0.06 0.03 -0.04 3.06 1.85 1rk3A1 PHE 418 HD2 -0.24 0.10 -0.12 -0.04 7.28 6.97 1rk3A1 PHE 418 HE2 -0.12 -0.06 -0.06 -0.04 7.38 7.10 1rk3A1 PHE 418 HZ -0.19 -0.03 -0.11 -0.04 7.32 6.96 1rk3A1 GLY 419 H 0.11 0.27 -0.17 -0.55 8.43 8.09 1rk3A1 GLY 419 HA2 0.11 -0.02 0.19 -0.51 4.01 3.79 1rk3A1 GLY 419 HA3 0.22 0.12 0.81 -0.51 4.01 4.64 1rk3A1 ASN 420 H 0.10 0.09 0.03 -0.55 8.53 8.21 1rk3A1 ASN 420 HA 0.06 -0.01 0.16 -0.75 4.76 4.22 1rk3A1 ASN 420 HB2 0.10 0.09 -0.37 -0.04 2.88 2.67 1rk3A1 ASN 420 HB3 0.05 0.04 0.06 -0.04 2.79 2.91 1rk3A1 ASN 420 HD21 0.12 -0.05 -0.02 -0.04 7.03 7.03 1rk3A1 ASN 420 HD22 0.07 0.13 -0.07 -0.04 7.74 7.83