============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. HIS 2 0.900 150.466 6.243 13.705 -99.200 -91.000 HIS 4 0.900 143.462 11.110 11.842 -99.200 -91.000 PHE 9 1.000 135.446 17.358 2.268 -99.200 -91.000 PHE 19 1.000 133.861 28.654 14.144 -99.200 -91.000 PHE 28 1.000 129.513 32.969 5.186 -99.200 -91.000 PHE 32 1.000 139.364 29.174 6.377 -99.200 -91.000 TRP 35 1.040 134.924 25.793 -0.215 -99.200 -91.000 TRP6 35 1.020 135.859 27.944 -0.508 -99.200 -91.000 TRP 41 1.040 130.743 26.390 16.986 -99.200 -91.000 TRP6 41 1.020 128.764 25.123 16.698 -99.200 -91.000 TRP 47 1.040 127.187 31.128 27.735 -99.200 -91.000 TRP6 47 1.020 128.127 31.450 29.882 -99.200 -91.000 TYR 57 0.840 122.148 30.361 8.570 -99.200 -91.000 HIS 66 0.900 136.189 17.722 13.331 -99.200 -91.000 PHE 73 1.000 138.911 34.506 25.923 -99.200 -91.000 PHE 81 1.000 142.789 29.707 22.194 -99.200 -91.000 PHE 90 1.000 141.632 31.994 17.661 -99.200 -91.000 PHE 99 1.000 140.190 36.068 21.342 -99.200 -91.000 TRP 110 1.040 151.975 35.364 15.597 -99.200 -91.000 TRP6 110 1.020 151.777 37.702 15.339 -99.200 -91.000 HIS 112 0.900 151.485 29.015 24.120 -99.200 -91.000 HIS 120 0.900 142.834 39.504 16.293 -99.200 -91.000 PHE 124 1.000 131.837 50.558 15.063 -99.200 -91.000 TYR 127 0.840 144.604 51.065 13.873 -99.200 -91.000 TYR 132 0.840 132.816 56.682 16.562 -99.200 -91.000 TYR 138 0.840 124.000 43.833 17.558 -99.200 -91.000 PHE 145 1.000 131.233 54.249 11.932 -99.200 -91.000 TYR 148 0.840 126.125 47.762 0.854 -99.200 -91.000 PHE 161 1.000 115.869 39.966 5.275 -99.200 -91.000 TYR 163 0.840 120.415 38.898 10.337 -99.200 -91.000 TYR 167 0.840 125.386 35.520 5.702 -99.200 -91.000 PHE 168 1.000 129.264 41.947 0.310 -99.200 -91.000 HIS 182 0.900 151.206 32.100 -1.881 -99.200 -91.000 TYR 197 0.840 134.964 51.658 9.783 -99.200 -91.000 TYR 204 0.840 129.434 50.982 -10.728 -99.200 -91.000 PHE 205 1.000 126.108 54.260 -9.210 -99.200 -91.000 TYR 207 0.840 130.789 63.096 -1.018 -99.200 -91.000 PHE 208 1.000 134.753 58.890 -0.604 -99.200 -91.000 TYR 222 0.840 123.177 58.354 -11.696 -99.200 -91.000 TYR 223 0.840 122.556 55.194 -17.410 -99.200 -91.000 TYR 229 0.840 110.836 48.827 -15.269 -99.200 -91.000 TYR 235 0.840 107.062 42.379 -7.739 -99.200 -91.000 PHE 249 1.000 111.408 55.377 -26.017 -99.200 -91.000 HIS 256 0.900 104.712 60.491 -28.979 -99.200 -91.000 HIS 271 0.900 121.551 60.284 -16.673 -99.200 -91.000 TYR 277 0.840 110.127 64.129 -24.537 -99.200 -91.000 TRP 288 1.040 103.593 47.030 -23.720 -99.200 -91.000 TRP6 288 1.020 105.271 45.384 -23.460 -99.200 -91.000 HIS 292 0.900 101.599 43.362 -22.741 -99.200 -91.000 PHE 301 1.000 110.963 43.518 -22.512 -99.200 -91.000 TYR 323 0.840 118.035 27.341 -8.012 -99.200 -91.000 TRP 332 1.040 123.068 18.309 5.818 -99.200 -91.000 TRP6 332 1.020 122.295 20.208 4.641 -99.200 -91.000 PHE 347 1.000 136.848 24.718 -4.639 -99.200 -91.000 TRP 355 1.040 133.137 16.481 7.088 -99.200 -91.000 TRP6 355 1.020 133.490 15.675 9.287 -99.200 -91.000 HIS 360 0.900 127.598 23.641 24.848 -99.200 -91.000 TYR 372 0.840 145.018 19.115 28.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xk7B1 SER -1 HA 0.05 -0.08 0.14 -0.75 4.49 3.85 1xk7B1 SER -1 HB2 0.10 -0.15 0.12 -0.04 3.95 3.98 1xk7B1 SER -1 HB3 0.02 -0.01 0.07 -0.04 3.93 3.96 1xk7B1 HIS 0 H 0.28 -0.00 0.04 -0.55 8.41 8.18 1xk7B1 HIS 0 HA 0.02 0.17 0.26 -0.75 4.63 4.32 1xk7B1 HIS 0 HB2 0.00 0.01 0.10 -0.04 3.26 3.33 1xk7B1 HIS 0 HB3 0.00 -0.03 0.08 -0.04 3.20 3.20 1xk7B1 HIS 0 HD2 0.02 0.00 0.03 -0.04 6.97 6.98 1xk7B1 HIS 0 HE1 0.01 -0.04 0.02 -0.04 7.75 7.69 1xk7B1 ASP 2 HA -0.05 -0.14 0.20 -0.75 4.63 3.88 1xk7B1 ASP 2 HB2 -0.00 0.21 0.13 -0.04 2.71 3.01 1xk7B1 ASP 2 HB3 -0.01 0.11 0.28 -0.04 2.70 3.04 1xk7B1 HIS 3 H -0.08 0.14 0.34 -0.55 8.41 8.27 1xk7B1 HIS 3 HA -0.05 0.19 0.94 -0.75 4.63 4.95 1xk7B1 HIS 3 HB2 -0.05 -0.00 0.07 -0.04 3.26 3.24 1xk7B1 HIS 3 HB3 -0.04 0.07 -0.05 -0.04 3.20 3.14 1xk7B1 HIS 3 HD2 -0.04 0.31 0.28 -0.04 6.97 7.47 1xk7B1 HIS 3 HE1 -0.03 -0.11 -0.11 -0.04 7.75 7.46 1xk7B1 LEU 4 H -0.02 0.16 0.11 -0.55 8.37 8.07 1xk7B1 LEU 4 HA -0.11 0.09 0.65 -0.75 4.35 4.23 1xk7B1 LEU 4 HB2 -0.23 0.01 0.11 -0.04 1.64 1.48 1xk7B1 LEU 4 HB3 -0.09 0.06 -0.00 -0.04 1.64 1.57 1xk7B1 LEU 4 HG -0.12 0.03 -0.05 -0.04 1.64 1.46 1xk7B1 LEU 4 HD13 -0.44 -0.00 -0.06 -0.04 0.93 0.39 1xk7B1 LEU 4 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 1xk7B1 PRO 5 HA 0.09 0.15 0.36 -0.51 4.44 4.53 1xk7B1 PRO 5 HB2 0.05 0.01 0.07 -0.04 2.28 2.37 1xk7B1 PRO 5 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 1xk7B1 PRO 5 HG2 0.09 0.02 0.08 -0.04 2.03 2.18 1xk7B1 PRO 5 HG3 -0.00 -0.02 0.08 -0.04 2.03 2.04 1xk7B1 PRO 5 HD2 0.01 0.03 0.21 -0.04 3.68 3.88 1xk7B1 PRO 5 HD3 -0.16 0.26 0.23 -0.04 3.65 3.93 1xk7B1 PRO 7 HA -0.02 -0.15 0.26 -0.51 4.44 4.02 1xk7B1 PRO 7 HB2 0.07 0.05 -0.15 -0.04 2.28 2.22 1xk7B1 PRO 7 HB3 0.03 -0.07 0.04 -0.04 2.02 1.98 1xk7B1 PRO 7 HG2 -0.02 0.03 0.00 -0.04 2.03 2.01 1xk7B1 PRO 7 HG3 0.10 -0.03 0.03 -0.04 2.03 2.09 1xk7B1 PRO 7 HD2 -0.98 0.05 0.24 -0.04 3.68 2.94 1xk7B1 PRO 7 HD3 -0.04 -0.02 0.07 -0.04 3.65 3.61 1xk7B1 LYS 8 H 0.01 0.04 0.10 -0.55 8.42 8.01 1xk7B1 LYS 8 HA -0.07 0.16 0.75 -0.75 4.32 4.40 1xk7B1 LYS 8 HB2 -0.04 -0.03 0.13 -0.04 1.87 1.89 1xk7B1 LYS 8 HB3 -0.00 -0.06 0.16 -0.04 1.79 1.85 1xk7B1 LYS 8 HG2 -0.08 0.08 0.03 -0.04 1.46 1.45 1xk7B1 LYS 8 HG3 -0.06 -0.02 0.00 -0.04 1.46 1.34 1xk7B1 LYS 8 HD2 -0.02 -0.07 -0.03 -0.04 1.69 1.52 1xk7B1 LYS 8 HD3 -0.01 0.00 -0.20 -0.04 1.68 1.44 1xk7B1 LYS 8 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.81 1xk7B1 LYS 8 HE3 -0.06 0.07 -0.09 -0.04 2.99 2.87 1xk7B1 PHE 9 H -0.23 0.38 0.27 -0.55 8.34 8.21 1xk7B1 PHE 9 HA -0.03 0.02 0.44 -0.75 4.62 4.30 1xk7B1 PHE 9 HB2 0.01 0.06 0.05 -0.04 3.15 3.23 1xk7B1 PHE 9 HB3 -0.01 0.00 -0.33 -0.04 3.06 2.68 1xk7B1 PHE 9 HD2 -0.03 0.13 -0.24 -0.04 7.28 7.10 1xk7B1 PHE 9 HE2 -0.06 0.05 0.01 -0.04 7.38 7.34 1xk7B1 PHE 9 HZ 0.35 0.17 0.08 -0.04 7.32 7.88 1xk7B1 GLY 10 H 0.14 0.07 -0.03 -0.55 8.43 8.06 1xk7B1 GLY 10 HA2 -0.04 0.32 0.15 -0.51 4.01 3.93 1xk7B1 GLY 10 HA3 -0.13 0.16 0.07 -0.51 4.01 3.60 1xk7B1 PRO 11 HA -0.18 0.01 0.48 -0.51 4.44 4.25 1xk7B1 PRO 11 HB2 -0.24 0.02 0.02 -0.04 2.28 2.05 1xk7B1 PRO 11 HB3 -0.43 -0.09 0.13 -0.04 2.02 1.59 1xk7B1 PRO 11 HG2 -0.41 0.09 0.13 -0.04 2.03 1.80 1xk7B1 PRO 11 HG3 -1.81 -0.05 0.10 -0.04 2.03 0.22 1xk7B1 PRO 11 HD2 -0.41 0.17 0.31 -0.04 3.68 3.71 1xk7B1 PRO 11 HD3 -0.84 0.20 0.24 -0.04 3.65 3.21 1xk7B1 LEU 12 H -0.12 0.60 -0.14 -0.55 8.37 8.16 1xk7B1 LEU 12 HA -0.01 0.18 0.73 -0.75 4.35 4.49 1xk7B1 LEU 12 HB2 0.07 0.06 -0.17 -0.04 1.64 1.56 1xk7B1 LEU 12 HB3 0.10 -0.08 0.07 -0.04 1.64 1.70 1xk7B1 LEU 12 HG 0.14 -0.05 -0.09 -0.04 1.64 1.60 1xk7B1 LEU 12 HD13 0.32 0.00 -0.01 -0.04 0.93 1.20 1xk7B1 LEU 12 HD23 0.12 0.02 -0.16 -0.04 0.89 0.83 1xk7B1 ALA 13 H -0.15 0.30 -0.34 -0.55 8.40 7.66 1xk7B1 ALA 13 HA -0.20 0.28 0.47 -0.75 4.34 4.13 1xk7B1 ALA 13 HB3 -0.14 0.01 0.05 -0.04 1.41 1.29 1xk7B1 GLY 14 H -0.10 0.21 0.22 -0.55 8.43 8.21 1xk7B1 GLY 14 HA2 -0.07 -0.02 0.35 -0.51 4.01 3.77 1xk7B1 GLY 14 HA3 -0.06 0.07 0.45 -0.51 4.01 3.96 1xk7B1 LEU 15 H -0.04 0.51 -0.42 -0.55 8.37 7.88 1xk7B1 LEU 15 HA -0.02 0.04 0.66 -0.75 4.35 4.28 1xk7B1 LEU 15 HB2 0.02 0.04 0.03 -0.04 1.64 1.70 1xk7B1 LEU 15 HB3 0.02 0.02 0.09 -0.04 1.64 1.73 1xk7B1 LEU 15 HG -0.05 -0.02 -0.19 -0.04 1.64 1.34 1xk7B1 LEU 15 HD13 0.01 -0.01 0.00 -0.04 0.93 0.90 1xk7B1 LEU 15 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.88 1xk7B1 ARG 16 H -0.03 0.13 0.23 -0.55 8.46 8.23 1xk7B1 ARG 16 HA -0.02 0.30 1.07 -0.75 4.34 4.94 1xk7B1 ARG 16 HB2 -0.03 -0.04 0.34 -0.04 1.90 2.13 1xk7B1 ARG 16 HB3 -0.03 0.00 0.10 -0.04 1.80 1.83 1xk7B1 ARG 16 HG2 -0.03 -0.03 0.00 -0.04 1.67 1.57 1xk7B1 ARG 16 HG3 -0.03 0.07 -0.14 -0.04 1.67 1.52 1xk7B1 ARG 16 HD2 -0.02 0.04 0.10 -0.04 3.22 3.30 1xk7B1 ARG 16 HD3 -0.03 0.07 0.06 -0.04 3.22 3.28 1xk7B1 VAL 17 H -0.02 0.87 0.39 -0.55 8.24 8.94 1xk7B1 VAL 17 HA -0.10 0.23 1.06 -0.75 4.13 4.56 1xk7B1 VAL 17 HB -0.10 0.02 0.03 -0.04 2.12 2.02 1xk7B1 VAL 17 HG13 -0.36 -0.01 -0.11 -0.04 0.97 0.45 1xk7B1 VAL 17 HG23 -0.52 -0.00 -0.22 -0.04 0.95 0.17 1xk7B1 VAL 18 H 0.08 0.66 0.46 -0.55 8.24 8.88 1xk7B1 VAL 18 HA 0.10 0.19 0.98 -0.75 4.13 4.64 1xk7B1 VAL 18 HB 0.30 -0.03 0.12 -0.04 2.12 2.47 1xk7B1 VAL 18 HG13 0.24 -0.02 -0.09 -0.04 0.97 1.07 1xk7B1 VAL 18 HG23 0.02 0.00 -0.16 -0.04 0.95 0.77 1xk7B1 PHE 19 H -0.07 0.69 0.38 -0.55 8.34 8.79 1xk7B1 PHE 19 HA -0.10 0.28 1.00 -0.75 4.62 5.05 1xk7B1 PHE 19 HB2 -0.07 -0.02 -0.00 -0.04 3.15 3.02 1xk7B1 PHE 19 HB3 -0.05 0.02 -0.09 -0.04 3.06 2.90 1xk7B1 PHE 19 HD2 0.05 -0.01 -0.35 -0.04 7.28 6.93 1xk7B1 PHE 19 HE2 -0.06 0.05 -0.17 -0.04 7.38 7.15 1xk7B1 PHE 19 HZ -0.74 0.05 -0.05 -0.04 7.32 6.54 1xk7B1 SER 20 H 0.01 0.70 0.42 -0.55 8.46 9.05 1xk7B1 SER 20 HA 0.20 0.18 0.95 -0.75 4.49 5.07 1xk7B1 SER 20 HB2 0.40 0.06 0.03 -0.04 3.95 4.40 1xk7B1 SER 20 HB3 0.32 -0.03 0.22 -0.04 3.93 4.40 1xk7B1 GLY 21 H 0.30 0.44 0.24 -0.55 8.43 8.85 1xk7B1 GLY 21 HA2 0.18 0.05 0.43 -0.51 4.01 4.17 1xk7B1 GLY 21 HA3 0.18 0.03 0.58 -0.51 4.01 4.29 1xk7B1 ILE 22 H 0.11 0.16 0.21 -0.55 8.25 8.18 1xk7B1 ILE 22 HA 0.22 0.27 0.88 -0.75 4.18 4.80 1xk7B1 ILE 22 HB 0.13 -0.21 0.22 -0.04 1.89 1.99 1xk7B1 ILE 22 HG12 0.09 0.04 0.06 -0.04 1.49 1.64 1xk7B1 ILE 22 HG13 0.04 -0.02 -0.14 -0.04 1.21 1.05 1xk7B1 ILE 22 HG23 0.20 0.03 -0.07 -0.04 0.93 1.05 1xk7B1 ILE 22 HD13 0.08 0.01 0.02 -0.04 0.88 0.95 1xk7B1 GLU 23 H 0.09 -0.01 0.15 -0.55 8.60 8.29 1xk7B1 GLU 23 HA -0.00 0.04 0.34 -0.75 4.29 3.91 1xk7B1 GLU 23 HB2 -0.05 0.12 -0.22 -0.04 2.09 1.90 1xk7B1 GLU 23 HB3 -0.12 -0.06 0.20 -0.04 1.99 1.97 1xk7B1 GLU 23 HG2 0.02 -0.08 -0.07 -0.04 2.34 2.16 1xk7B1 GLU 23 HG3 -0.04 0.05 -0.01 -0.04 2.34 2.30 1xk7B1 ILE 24 H -0.14 -0.01 0.21 -0.55 8.25 7.76 1xk7B1 ILE 24 HA -0.10 0.34 0.81 -0.75 4.18 4.47 1xk7B1 ILE 24 HB -0.36 -0.14 0.15 -0.04 1.89 1.50 1xk7B1 ILE 24 HG12 -0.13 0.13 -0.13 -0.04 1.49 1.32 1xk7B1 ILE 24 HG13 -0.25 -0.15 -0.10 -0.04 1.21 0.67 1xk7B1 ILE 24 HG23 -0.81 0.05 -0.20 -0.04 0.93 -0.07 1xk7B1 ILE 24 HD13 -0.56 0.00 -0.01 -0.04 0.88 0.27 1xk7B1 ALA 25 H -0.16 -0.00 0.14 -0.55 8.40 7.83 1xk7B1 ALA 25 HA -0.14 0.20 0.16 -0.75 4.34 3.80 1xk7B1 ALA 25 HB3 -0.09 -0.02 0.09 -0.04 1.41 1.35 1xk7B1 GLY 26 H -0.07 0.03 -0.04 -0.55 8.43 7.80 1xk7B1 GLY 26 HA2 -0.09 0.09 0.36 -0.51 4.01 3.86 1xk7B1 GLY 26 HA3 -0.06 0.01 0.22 -0.51 4.01 3.66 1xk7B1 PRO 27 HA -1.47 0.07 0.36 -0.51 4.44 2.89 1xk7B1 PRO 27 HB2 -0.24 0.16 -0.12 -0.04 2.28 2.04 1xk7B1 PRO 27 HB3 -0.39 0.08 -0.07 -0.04 2.02 1.60 1xk7B1 PRO 27 HG2 0.00 -0.10 -0.63 -0.04 2.03 1.26 1xk7B1 PRO 27 HG3 0.14 0.10 -0.44 -0.04 2.03 1.79 1xk7B1 PRO 27 HD2 -0.10 0.03 -0.72 -0.04 3.68 2.85 1xk7B1 PRO 27 HD3 -0.03 -0.09 -0.17 -0.04 3.65 3.33 1xk7B1 PHE 28 H -0.07 0.69 -0.23 -0.55 8.34 8.18 1xk7B1 PHE 28 HA -0.21 0.08 0.42 -0.75 4.62 4.16 1xk7B1 PHE 28 HB2 -0.13 -0.07 0.01 -0.04 3.15 2.91 1xk7B1 PHE 28 HB3 -0.16 0.03 0.00 -0.04 3.06 2.89 1xk7B1 PHE 28 HD2 0.02 -0.04 -0.11 -0.04 7.28 7.11 1xk7B1 PHE 28 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 1xk7B1 PHE 28 HZ -0.02 0.00 -0.07 -0.04 7.32 7.19 1xk7B1 ALA 29 H -0.08 0.32 -0.18 -0.55 8.40 7.92 1xk7B1 ALA 29 HA -0.25 0.04 0.30 -0.75 4.34 3.68 1xk7B1 ALA 29 HB3 -0.06 -0.01 0.13 -0.04 1.41 1.43 1xk7B1 GLY 30 H -0.43 0.31 -0.23 -0.55 8.43 7.53 1xk7B1 GLY 30 HA2 0.10 0.02 0.30 -0.51 4.01 3.92 1xk7B1 GLY 30 HA3 -0.39 -0.07 0.17 -0.51 4.01 3.21 1xk7B1 GLN 31 H -0.46 0.65 -0.14 -0.55 8.47 7.98 1xk7B1 GLN 31 HA -0.07 0.02 0.12 -0.75 4.36 3.68 1xk7B1 GLN 31 HB2 -0.32 0.02 0.08 -0.04 2.15 1.89 1xk7B1 GLN 31 HB3 -0.31 -0.03 0.11 -0.04 2.02 1.75 1xk7B1 GLN 31 HG2 -0.12 0.03 -0.08 -0.04 2.40 2.19 1xk7B1 GLN 31 HG3 -0.22 0.11 -0.17 -0.04 2.39 2.06 1xk7B1 GLN 31 HE21 -0.18 -0.12 -0.09 -0.04 6.97 6.54 1xk7B1 GLN 31 HE22 -0.16 0.53 -0.12 -0.04 7.69 7.90 1xk7B1 PHE 33 HA -0.22 -0.10 0.29 -0.75 4.62 3.83 1xk7B1 PHE 33 HB2 -0.07 0.22 -0.07 -0.04 3.15 3.19 1xk7B1 PHE 33 HB3 -0.04 -0.08 -0.12 -0.04 3.06 2.78 1xk7B1 PHE 33 HD2 -0.08 0.10 0.08 -0.04 7.28 7.34 1xk7B1 PHE 33 HE2 -0.05 -0.05 -0.09 -0.04 7.38 7.15 1xk7B1 PHE 33 HZ -0.03 -0.05 -0.00 -0.04 7.32 7.20 1xk7B1 ALA 34 H 0.01 0.43 -1.17 -0.55 8.40 7.13 1xk7B1 ALA 34 HA 0.16 0.13 0.49 -0.75 4.34 4.36 1xk7B1 ALA 34 HB3 0.13 0.05 0.05 -0.04 1.41 1.59 1xk7B1 GLU 35 H -0.19 0.47 0.12 -0.55 8.60 8.46 1xk7B1 GLU 35 HA 0.10 0.06 0.47 -0.75 4.29 4.17 1xk7B1 GLU 35 HB2 -0.62 0.00 -0.07 -0.04 2.09 1.37 1xk7B1 GLU 35 HB3 0.08 -0.10 0.01 -0.04 1.99 1.94 1xk7B1 GLU 35 HG2 -0.23 0.20 0.02 -0.04 2.34 2.29 1xk7B1 GLU 35 HG3 -0.29 -0.05 -0.06 -0.04 2.34 1.90 1xk7B1 TRP 36 H 0.06 0.27 -0.61 -0.55 7.97 7.14 1xk7B1 TRP 36 HA 0.09 0.11 0.76 -0.75 4.62 4.82 1xk7B1 TRP 36 HB2 -0.07 0.12 0.05 -0.04 3.23 3.29 1xk7B1 TRP 36 HB3 -0.22 -0.10 0.19 -0.04 3.23 3.06 1xk7B1 TRP 36 HD1 0.17 0.13 -0.56 -0.04 7.22 6.92 1xk7B1 TRP 36 HE1 0.10 0.02 -0.04 -0.04 10.20 10.24 1xk7B1 TRP 36 HE3 -0.07 0.01 -0.02 -0.04 7.59 7.48 1xk7B1 TRP 36 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.36 1xk7B1 TRP 36 HZ3 -0.05 -0.02 -0.05 -0.04 7.13 6.97 1xk7B1 TRP 36 HH2 -0.02 -0.05 -0.04 -0.04 7.19 7.03 1xk7B1 GLY 37 H 0.04 0.38 -0.21 -0.55 8.43 8.10 1xk7B1 GLY 37 HA2 -1.60 0.02 0.21 -0.51 4.01 2.14 1xk7B1 GLY 37 HA3 -0.71 0.24 0.49 -0.51 4.01 3.53 1xk7B1 ALA 38 H 0.01 0.34 -0.08 -0.55 8.40 8.13 1xk7B1 ALA 38 HA -0.04 0.16 0.44 -0.75 4.34 4.16 1xk7B1 ALA 38 HB3 0.11 -0.03 -0.20 -0.04 1.41 1.25 1xk7B1 GLU 39 H 0.00 0.56 0.29 -0.55 8.60 8.91 1xk7B1 GLU 39 HA 0.22 0.12 0.81 -0.75 4.29 4.68 1xk7B1 GLU 39 HB2 -0.02 0.00 0.13 -0.04 2.09 2.17 1xk7B1 GLU 39 HB3 -0.01 0.05 0.26 -0.04 1.99 2.24 1xk7B1 GLU 39 HG2 -0.06 -0.02 -0.24 -0.04 2.34 1.98 1xk7B1 GLU 39 HG3 -0.24 0.01 0.01 -0.04 2.34 2.08 1xk7B1 VAL 40 H 0.38 0.29 0.12 -0.55 8.24 8.49 1xk7B1 VAL 40 HA 0.13 0.34 1.04 -0.75 4.13 4.89 1xk7B1 VAL 40 HB 0.25 0.03 -0.00 -0.04 2.12 2.35 1xk7B1 VAL 40 HG13 0.32 -0.02 -0.40 -0.04 0.97 0.82 1xk7B1 VAL 40 HG23 0.14 0.03 -0.41 -0.04 0.95 0.68 1xk7B1 ILE 41 H 0.11 0.71 0.36 -0.55 8.25 8.88 1xk7B1 ILE 41 HA 0.17 0.22 0.97 -0.75 4.18 4.79 1xk7B1 ILE 41 HB 0.04 0.00 0.19 -0.04 1.89 2.08 1xk7B1 ILE 41 HG12 0.03 -0.03 -0.13 -0.04 1.49 1.32 1xk7B1 ILE 41 HG13 0.02 0.02 -0.22 -0.04 1.21 0.99 1xk7B1 ILE 41 HG23 0.00 -0.03 -0.27 -0.04 0.93 0.59 1xk7B1 ILE 41 HD13 -0.04 0.00 -0.09 -0.04 0.88 0.72 1xk7B1 TRP 42 H 0.18 0.83 0.36 -0.55 7.97 8.79 1xk7B1 TRP 42 HA -1.42 0.07 0.74 -0.75 4.62 3.25 1xk7B1 TRP 42 HB2 -0.13 0.06 0.02 -0.04 3.23 3.14 1xk7B1 TRP 42 HB3 -0.10 0.09 0.22 -0.04 3.23 3.40 1xk7B1 TRP 42 HD1 -0.31 0.13 -0.04 -0.04 7.22 6.95 1xk7B1 TRP 42 HE1 0.10 -0.13 0.03 -0.04 10.20 10.16 1xk7B1 TRP 42 HE3 0.02 0.10 -0.14 -0.04 7.59 7.54 1xk7B1 TRP 42 HZ2 0.04 -0.22 0.01 -0.04 7.44 7.23 1xk7B1 TRP 42 HZ3 0.02 0.23 -0.03 -0.04 7.13 7.30 1xk7B1 TRP 42 HH2 0.03 -0.04 -0.05 -0.04 7.19 7.09 1xk7B1 ILE 43 H -0.23 0.63 0.39 -0.55 8.25 8.49 1xk7B1 ILE 43 HA -0.16 0.26 1.05 -0.75 4.18 4.57 1xk7B1 ILE 43 HB 0.02 -0.05 0.28 -0.04 1.89 2.10 1xk7B1 ILE 43 HG12 -0.01 -0.02 -0.07 -0.04 1.49 1.34 1xk7B1 ILE 43 HG13 0.01 0.08 -0.06 -0.04 1.21 1.19 1xk7B1 ILE 43 HG23 -0.12 -0.05 -0.07 -0.04 0.93 0.65 1xk7B1 ILE 43 HD13 0.18 -0.02 -0.11 -0.04 0.88 0.89 1xk7B1 GLU 44 H -0.25 0.78 0.52 -0.55 8.60 9.10 1xk7B1 GLU 44 HA -0.10 0.06 0.92 -0.75 4.29 4.41 1xk7B1 GLU 44 HB2 -0.21 0.07 0.13 -0.04 2.09 2.03 1xk7B1 GLU 44 HB3 -0.24 -0.09 0.20 -0.04 1.99 1.82 1xk7B1 GLU 44 HG2 -0.37 -0.05 0.05 -0.04 2.34 1.92 1xk7B1 GLU 44 HG3 -1.25 0.14 -0.24 -0.04 2.34 0.95 1xk7B1 ASN 45 H -0.16 0.00 0.09 -0.55 8.53 7.92 1xk7B1 ASN 45 HA -0.30 0.08 0.47 -0.75 4.76 4.25 1xk7B1 ASN 45 HB2 -0.71 0.10 -0.03 -0.04 2.88 2.20 1xk7B1 ASN 45 HB3 -1.43 -0.18 0.06 -0.04 2.79 1.20 1xk7B1 ASN 45 HD21 0.20 -0.00 -0.03 -0.04 7.03 7.16 1xk7B1 ASN 45 HD22 0.07 -0.02 -0.04 -0.04 7.74 7.70 1xk7B1 VAL 46 H -0.59 0.01 0.06 -0.55 8.24 7.17 1xk7B1 VAL 46 HA -0.23 0.19 0.39 -0.75 4.13 3.72 1xk7B1 VAL 46 HB -0.27 -0.02 0.03 -0.04 2.12 1.82 1xk7B1 VAL 46 HG13 -0.15 0.00 -0.51 -0.04 0.97 0.26 1xk7B1 VAL 46 HG23 -0.20 -0.01 -0.47 -0.04 0.95 0.22 1xk7B1 ALA 47 H -0.56 0.02 0.08 -0.55 8.40 7.39 1xk7B1 ALA 47 HA 0.01 0.19 0.50 -0.75 4.34 4.29 1xk7B1 ALA 47 HB3 0.18 0.00 0.08 -0.04 1.41 1.63 1xk7B1 TRP 48 H -0.62 0.07 -0.32 -0.55 7.97 6.56 1xk7B1 TRP 48 HA 0.00 0.17 0.40 -0.75 4.62 4.43 1xk7B1 TRP 48 HB2 -0.02 0.00 0.07 -0.04 3.23 3.24 1xk7B1 TRP 48 HB3 0.00 0.08 -0.04 -0.04 3.23 3.23 1xk7B1 TRP 48 HD1 -0.01 0.17 -0.21 -0.04 7.22 7.13 1xk7B1 TRP 48 HE1 0.02 -0.01 -0.06 -0.04 10.20 10.10 1xk7B1 TRP 48 HE3 0.01 0.08 -0.35 -0.04 7.59 7.29 1xk7B1 TRP 48 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.41 1xk7B1 TRP 48 HZ3 0.01 0.06 -0.02 -0.04 7.13 7.13 1xk7B1 TRP 48 HH2 0.00 0.04 -0.00 -0.04 7.19 7.19 1xk7B1 ALA 49 H 0.07 0.14 0.04 -0.55 8.40 8.10 1xk7B1 ALA 49 HA -0.49 0.23 0.78 -0.75 4.34 4.12 1xk7B1 ALA 49 HB3 -0.62 0.02 0.02 -0.04 1.41 0.78 1xk7B1 ASP 50 H -0.09 0.21 0.16 -0.55 8.40 8.14 1xk7B1 ASP 50 HA 0.20 0.01 0.57 -0.75 4.63 4.65 1xk7B1 ASP 50 HB2 0.48 0.18 0.21 -0.04 2.71 3.54 1xk7B1 ASP 50 HB3 0.50 0.03 0.16 -0.04 2.70 3.35 1xk7B1 THR 51 H 0.15 0.13 0.26 -0.55 8.28 8.27 1xk7B1 THR 51 HA 0.09 0.17 0.43 -0.75 4.39 4.33 1xk7B1 THR 51 HB 0.06 0.03 0.12 -0.04 4.32 4.49 1xk7B1 THR 51 HG23 0.08 0.03 0.09 -0.04 1.22 1.38 1xk7B1 ILE 52 H 0.14 -0.02 -0.26 -0.55 8.25 7.56 1xk7B1 ILE 52 HA 0.08 0.03 0.48 -0.75 4.18 4.01 1xk7B1 ILE 52 HB 0.08 -0.16 0.15 -0.04 1.89 1.92 1xk7B1 ILE 52 HG12 -0.00 0.16 -0.06 -0.04 1.49 1.54 1xk7B1 ILE 52 HG13 0.09 -0.01 -0.01 -0.04 1.21 1.25 1xk7B1 ILE 52 HG23 0.15 0.04 -0.16 -0.04 0.93 0.92 1xk7B1 ILE 52 HD13 0.12 -0.02 -0.03 -0.04 0.88 0.91 1xk7B1 ARG 53 H 0.15 0.42 -0.42 -0.55 8.46 8.06 1xk7B1 ARG 53 HA 0.13 0.10 0.16 -0.75 4.34 3.97 1xk7B1 ARG 53 HB2 0.09 0.06 0.02 -0.04 1.90 2.03 1xk7B1 ARG 53 HB3 0.09 0.01 0.01 -0.04 1.80 1.88 1xk7B1 ARG 53 HG2 0.25 0.07 -0.02 -0.04 1.67 1.93 1xk7B1 ARG 53 HG3 0.28 -0.07 0.03 -0.04 1.67 1.86 1xk7B1 ARG 53 HD2 -0.04 -0.07 0.00 -0.04 3.22 3.08 1xk7B1 ARG 53 HD3 0.05 0.01 0.00 -0.04 3.22 3.24 1xk7B1 VAL 54 H 0.08 0.27 -0.44 -0.55 8.24 7.60 1xk7B1 VAL 54 HA 0.05 0.06 0.46 -0.75 4.13 3.95 1xk7B1 VAL 54 HB 0.05 0.10 0.10 -0.04 2.12 2.33 1xk7B1 VAL 54 HG13 0.04 -0.02 -0.04 -0.04 0.97 0.90 1xk7B1 VAL 54 HG23 0.05 -0.03 0.03 -0.04 0.95 0.96 1xk7B1 GLN 55 H 0.08 0.39 -0.18 -0.55 8.47 8.22 1xk7B1 GLN 55 HA 0.07 0.03 0.48 -0.75 4.36 4.19 1xk7B1 GLN 55 HB2 0.13 0.16 0.15 -0.04 2.15 2.55 1xk7B1 GLN 55 HB3 0.13 -0.18 0.08 -0.04 2.02 2.02 1xk7B1 GLN 55 HG2 0.07 0.04 0.12 -0.04 2.40 2.59 1xk7B1 GLN 55 HG3 0.10 -0.07 0.06 -0.04 2.39 2.44 1xk7B1 GLN 55 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.94 1xk7B1 GLN 55 HE22 0.04 0.01 -0.04 -0.04 7.69 7.66 1xk7B1 PRO 56 HA 0.05 0.19 0.32 -0.51 4.44 4.49 1xk7B1 PRO 56 HB2 0.04 0.02 0.00 -0.04 2.28 2.30 1xk7B1 PRO 56 HB3 0.04 0.05 0.13 -0.04 2.02 2.20 1xk7B1 PRO 56 HG2 0.06 -0.05 0.11 -0.04 2.03 2.12 1xk7B1 PRO 56 HG3 0.05 0.04 0.11 -0.04 2.03 2.18 1xk7B1 PRO 56 HD2 0.07 -0.02 0.24 -0.04 3.68 3.94 1xk7B1 PRO 56 HD3 0.06 0.21 0.27 -0.04 3.65 4.15 1xk7B1 ASN 57 H 0.11 -0.14 -0.11 -0.55 8.53 7.84 1xk7B1 ASN 57 HA 0.06 0.26 0.94 -0.75 4.76 5.27 1xk7B1 ASN 57 HB2 0.09 -0.07 0.01 -0.04 2.88 2.87 1xk7B1 ASN 57 HB3 0.06 0.05 -0.01 -0.04 2.79 2.85 1xk7B1 ASN 57 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 1xk7B1 ASN 57 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 1xk7B1 TYR 58 H 0.21 -0.03 0.08 -0.55 8.29 8.00 1xk7B1 TYR 58 HA 0.08 0.10 0.38 -0.75 4.56 4.36 1xk7B1 TYR 58 HB2 0.06 -0.01 0.12 -0.04 3.06 3.19 1xk7B1 TYR 58 HB3 0.04 0.02 0.08 -0.04 2.98 3.09 1xk7B1 TYR 58 HD2 0.04 0.01 -0.02 -0.04 7.15 7.13 1xk7B1 TYR 58 HE2 0.03 0.03 -0.06 -0.04 6.85 6.82 1xk7B1 PRO 59 HA -0.20 0.01 0.28 -0.51 4.44 4.01 1xk7B1 PRO 59 HB2 0.06 0.11 -0.17 -0.04 2.28 2.24 1xk7B1 PRO 59 HB3 0.04 -0.01 -0.12 -0.04 2.02 1.90 1xk7B1 PRO 59 HG2 0.09 0.32 -0.07 -0.04 2.03 2.33 1xk7B1 PRO 59 HG3 0.09 -0.00 -0.06 -0.04 2.03 2.02 1xk7B1 PRO 59 HD2 0.10 0.13 -0.49 -0.04 3.68 3.38 1xk7B1 PRO 59 HD3 0.19 -0.11 -0.03 -0.04 3.65 3.65 1xk7B1 GLN 60 H 0.06 0.38 -0.40 -0.55 8.47 7.96 1xk7B1 GLN 60 HA 0.12 0.05 0.37 -0.75 4.36 4.14 1xk7B1 GLN 60 HB2 0.14 0.12 0.05 -0.04 2.15 2.42 1xk7B1 GLN 60 HB3 0.23 -0.04 -0.00 -0.04 2.02 2.16 1xk7B1 GLN 60 HG2 0.06 -0.01 -0.00 -0.04 2.40 2.41 1xk7B1 GLN 60 HG3 0.02 -0.01 0.04 -0.04 2.39 2.39 1xk7B1 GLN 60 HE21 0.05 -0.02 -0.03 -0.04 6.97 6.94 1xk7B1 GLN 60 HE22 0.05 0.05 -0.03 -0.04 7.69 7.72 1xk7B1 LEU 61 H 0.04 0.31 -0.19 -0.55 8.37 7.99 1xk7B1 LEU 61 HA 0.01 0.15 0.70 -0.75 4.35 4.45 1xk7B1 LEU 61 HB2 0.27 -0.02 0.04 -0.04 1.64 1.89 1xk7B1 LEU 61 HB3 -0.05 0.05 0.18 -0.04 1.64 1.78 1xk7B1 LEU 61 HG -0.09 0.01 -0.35 -0.04 1.64 1.17 1xk7B1 LEU 61 HD13 -0.05 0.02 -0.03 -0.04 0.93 0.83 1xk7B1 LEU 61 HD23 0.19 -0.03 -0.00 -0.04 0.89 1.01 1xk7B1 SER 62 H -0.44 0.39 0.06 -0.55 8.46 7.93 1xk7B1 SER 62 HA -0.25 0.13 0.18 -0.75 4.49 3.80 1xk7B1 SER 62 HB2 -0.26 -0.01 0.03 -0.04 3.95 3.68 1xk7B1 SER 62 HB3 -1.27 -0.06 -0.02 -0.04 3.93 2.53 1xk7B1 ARG 63 H -0.21 0.30 -0.51 -0.55 8.46 7.49 1xk7B1 ARG 63 HA -0.35 0.20 0.79 -0.75 4.34 4.22 1xk7B1 ARG 63 HB2 -0.16 0.11 -0.03 -0.04 1.90 1.78 1xk7B1 ARG 63 HB3 -0.44 0.00 0.07 -0.04 1.80 1.39 1xk7B1 ARG 63 HG2 -0.43 -0.14 -0.43 -0.04 1.67 0.63 1xk7B1 ARG 63 HG3 -0.62 -0.12 -0.11 -0.04 1.67 0.78 1xk7B1 ARG 63 HD2 -2.74 -0.00 -0.04 -0.04 3.22 0.40 1xk7B1 ARG 63 HD3 -0.79 0.25 -0.03 -0.04 3.22 2.61 1xk7B1 ARG 64 H -0.20 0.23 -0.26 -0.55 8.46 7.68 1xk7B1 ARG 64 HA -0.19 -0.05 0.55 -0.75 4.34 3.90 1xk7B1 ARG 64 HB2 -0.46 -0.01 0.23 -0.04 1.90 1.63 1xk7B1 ARG 64 HB3 -0.28 0.23 0.24 -0.04 1.80 1.95 1xk7B1 ARG 64 HG2 -0.31 0.16 0.06 -0.04 1.67 1.54 1xk7B1 ARG 64 HG3 -0.36 -0.01 -0.16 -0.04 1.67 1.10 1xk7B1 ARG 64 HD2 -1.11 -0.10 -0.03 -0.04 3.22 1.94 1xk7B1 ARG 64 HD3 -0.83 -0.02 0.08 -0.04 3.22 2.41 1xk7B1 ASN 65 H -0.50 0.60 0.32 -0.55 8.53 8.40 1xk7B1 ASN 65 HA -1.14 -0.08 0.39 -0.75 4.76 3.17 1xk7B1 ASN 65 HB2 -0.07 0.16 -0.34 -0.04 2.88 2.59 1xk7B1 ASN 65 HB3 0.30 0.08 0.19 -0.04 2.79 3.32 1xk7B1 ASN 65 HD21 0.21 0.39 0.35 -0.04 7.03 7.94 1xk7B1 ASN 65 HD22 0.33 0.31 -0.01 -0.04 7.74 8.33 1xk7B1 LEU 66 H -0.19 0.17 -0.38 -0.55 8.37 7.43 1xk7B1 LEU 66 HA 0.15 0.21 0.85 -0.75 4.35 4.81 1xk7B1 LEU 66 HB2 0.16 0.10 -0.09 -0.04 1.64 1.77 1xk7B1 LEU 66 HB3 0.31 -0.05 -0.07 -0.04 1.64 1.79 1xk7B1 LEU 66 HG -0.04 0.25 -0.38 -0.04 1.64 1.43 1xk7B1 LEU 66 HD13 -0.14 -0.04 -0.05 -0.04 0.93 0.66 1xk7B1 LEU 66 HD23 0.20 -0.01 -0.21 -0.04 0.89 0.83 1xk7B1 HIS 67 H 0.34 0.65 0.38 -0.55 8.41 9.23 1xk7B1 HIS 67 HA 0.15 0.12 0.88 -0.75 4.63 5.02 1xk7B1 HIS 67 HB2 0.12 -0.03 0.06 -0.04 3.26 3.37 1xk7B1 HIS 67 HB3 0.11 -0.05 0.05 -0.04 3.20 3.26 1xk7B1 HIS 67 HD2 0.25 0.05 0.04 -0.04 6.97 7.26 1xk7B1 HIS 67 HE1 0.24 0.16 -0.12 -0.04 7.75 7.98 1xk7B1 ALA 68 H 0.10 0.20 0.16 -0.55 8.40 8.31 1xk7B1 ALA 68 HA -0.03 0.23 0.98 -0.75 4.34 4.76 1xk7B1 ALA 68 HB3 -0.15 -0.02 0.03 -0.04 1.41 1.23 1xk7B1 LEU 69 H -0.15 0.83 0.32 -0.55 8.37 8.83 1xk7B1 LEU 69 HA -0.11 0.07 0.80 -0.75 4.35 4.36 1xk7B1 LEU 69 HB2 -0.06 0.04 -0.16 -0.04 1.64 1.43 1xk7B1 LEU 69 HB3 -0.08 0.05 -0.02 -0.04 1.64 1.55 1xk7B1 LEU 69 HG -0.11 -0.07 -0.34 -0.04 1.64 1.08 1xk7B1 LEU 69 HD13 -0.11 -0.02 -0.08 -0.04 0.93 0.68 1xk7B1 LEU 69 HD23 -0.04 0.01 -0.15 -0.04 0.89 0.68 1xk7B1 SER 70 H -0.18 0.24 0.15 -0.55 8.46 8.13 1xk7B1 SER 70 HA -0.19 0.29 1.00 -0.75 4.49 4.84 1xk7B1 SER 70 HB2 -0.32 -0.09 -0.02 -0.04 3.95 3.47 1xk7B1 SER 70 HB3 -0.30 0.19 0.25 -0.04 3.93 4.04 1xk7B1 LEU 71 H -0.18 0.63 0.15 -0.55 8.37 8.42 1xk7B1 LEU 71 HA -0.17 0.21 0.85 -0.75 4.35 4.49 1xk7B1 LEU 71 HB2 -0.15 0.02 -0.38 -0.04 1.64 1.10 1xk7B1 LEU 71 HB3 -0.14 -0.01 -0.13 -0.04 1.64 1.31 1xk7B1 LEU 71 HG -0.15 -0.03 -0.37 -0.04 1.64 1.06 1xk7B1 LEU 71 HD13 -0.16 0.04 0.02 -0.04 0.93 0.79 1xk7B1 LEU 71 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.61 1xk7B1 ASN 72 H -0.15 0.71 0.23 -0.55 8.53 8.76 1xk7B1 ASN 72 HA -0.16 0.05 0.81 -0.75 4.76 4.70 1xk7B1 ASN 72 HB2 -0.13 0.05 0.19 -0.04 2.88 2.95 1xk7B1 ASN 72 HB3 -0.10 0.03 0.33 -0.04 2.79 3.01 1xk7B1 ASN 72 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 1xk7B1 ASN 72 HD22 -0.05 0.12 0.07 -0.04 7.74 7.84 1xk7B1 ILE 73 H -0.42 0.23 0.06 -0.55 8.25 7.57 1xk7B1 ILE 73 HA -0.30 0.23 -0.07 -0.75 4.18 3.28 1xk7B1 ILE 73 HB -1.39 0.06 0.02 -0.04 1.89 0.54 1xk7B1 ILE 73 HG12 -0.93 -0.03 0.00 -0.04 1.49 0.49 1xk7B1 ILE 73 HG13 -2.38 -0.01 -0.27 -0.04 1.21 -1.48 1xk7B1 ILE 73 HG23 -0.37 0.07 -0.12 -0.04 0.93 0.47 1xk7B1 ILE 73 HD13 -1.01 0.01 -0.08 -0.04 0.88 -0.24 1xk7B1 PHE 74 H -0.18 -0.02 -0.41 -0.55 8.34 7.17 1xk7B1 PHE 74 HA -0.15 0.30 0.76 -0.75 4.62 4.77 1xk7B1 PHE 74 HB2 -0.13 -0.06 -0.01 -0.04 3.15 2.91 1xk7B1 PHE 74 HB3 -0.14 0.12 0.09 -0.04 3.06 3.09 1xk7B1 PHE 74 HD2 -0.24 0.04 -0.06 -0.04 7.28 6.97 1xk7B1 PHE 74 HE2 -0.79 -0.00 -0.07 -0.04 7.38 6.47 1xk7B1 PHE 74 HZ -0.96 -0.01 -0.09 -0.04 7.32 6.22 1xk7B1 LYS 75 H -0.03 0.22 -0.19 -0.55 8.42 7.87 1xk7B1 LYS 75 HA 0.03 0.23 0.93 -0.75 4.32 4.76 1xk7B1 LYS 75 HB2 0.03 0.01 -0.10 -0.04 1.87 1.77 1xk7B1 LYS 75 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 1xk7B1 LYS 75 HG2 0.00 -0.05 -0.22 -0.04 1.46 1.15 1xk7B1 LYS 75 HG3 0.01 0.04 0.01 -0.04 1.46 1.47 1xk7B1 LYS 75 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1xk7B1 LYS 75 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1xk7B1 LYS 75 HE2 -0.00 -0.05 -0.04 -0.04 2.99 2.86 1xk7B1 LYS 75 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1xk7B1 ASP 76 H 0.01 0.24 0.14 -0.55 8.40 8.26 1xk7B1 ASP 76 HA 0.01 0.11 0.36 -0.75 4.63 4.35 1xk7B1 ASP 76 HB2 -0.00 0.04 -0.09 -0.04 2.71 2.61 1xk7B1 ASP 76 HB3 0.01 0.03 0.16 -0.04 2.70 2.86 1xk7B1 GLU 77 H -0.00 0.15 0.19 -0.55 8.60 8.40 1xk7B1 GLU 77 HA 0.03 0.08 0.39 -0.75 4.29 4.03 1xk7B1 GLU 77 HB2 -0.01 0.00 0.12 -0.04 2.09 2.17 1xk7B1 GLU 77 HB3 0.02 0.05 0.01 -0.04 1.99 2.02 1xk7B1 GLU 77 HG2 0.03 0.03 0.00 -0.04 2.34 2.36 1xk7B1 GLU 77 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 1xk7B1 GLY 78 H -0.03 0.29 -0.02 -0.55 8.43 8.12 1xk7B1 GLY 78 HA2 -0.09 0.02 0.45 -0.51 4.01 3.88 1xk7B1 GLY 78 HA3 -0.09 0.27 0.39 -0.51 4.01 4.07 1xk7B1 ARG 79 H -0.03 0.23 -0.60 -0.55 8.46 7.50 1xk7B1 ARG 79 HA -0.04 0.28 0.31 -0.75 4.34 4.13 1xk7B1 ARG 79 HB2 -0.01 -0.18 -0.69 -0.04 1.90 0.98 1xk7B1 ARG 79 HB3 0.01 0.09 -0.24 -0.04 1.80 1.61 1xk7B1 ARG 79 HG2 0.02 -0.02 -0.27 -0.04 1.67 1.36 1xk7B1 ARG 79 HG3 0.02 0.12 -0.05 -0.04 1.67 1.72 1xk7B1 ARG 79 HD2 0.04 0.06 -0.11 -0.04 3.22 3.16 1xk7B1 ARG 79 HD3 0.04 -0.06 -0.11 -0.04 3.22 3.04 1xk7B1 GLU 80 H 0.01 0.37 -0.30 -0.55 8.60 8.14 1xk7B1 GLU 80 HA 0.01 0.05 0.34 -0.75 4.29 3.93 1xk7B1 GLU 80 HB2 0.04 -0.03 0.04 -0.04 2.09 2.10 1xk7B1 GLU 80 HB3 0.07 0.12 0.09 -0.04 1.99 2.23 1xk7B1 GLU 80 HG2 0.09 0.06 -0.19 -0.04 2.34 2.26 1xk7B1 GLU 80 HG3 0.05 0.01 -0.01 -0.04 2.34 2.35 1xk7B1 ALA 81 H 0.01 0.38 -0.30 -0.55 8.40 7.95 1xk7B1 ALA 81 HA 0.13 0.07 0.38 -0.75 4.34 4.17 1xk7B1 ALA 81 HB3 -0.23 0.01 0.04 -0.04 1.41 1.19 1xk7B1 PHE 82 H 0.05 0.49 -0.20 -0.55 8.34 8.13 1xk7B1 PHE 82 HA -0.17 0.00 0.34 -0.75 4.62 4.04 1xk7B1 PHE 82 HB2 -0.22 -0.10 0.03 -0.04 3.15 2.82 1xk7B1 PHE 82 HB3 -0.22 0.14 0.16 -0.04 3.06 3.11 1xk7B1 PHE 82 HD2 -0.22 0.03 -0.08 -0.04 7.28 6.96 1xk7B1 PHE 82 HE2 -0.33 -0.03 -0.13 -0.04 7.38 6.85 1xk7B1 PHE 82 HZ -1.37 -0.04 -0.13 -0.04 7.32 5.74 1xk7B1 LEU 83 H -0.11 0.54 -0.17 -0.55 8.37 8.08 1xk7B1 LEU 83 HA -0.64 0.03 0.37 -0.75 4.35 3.36 1xk7B1 LEU 83 HB2 -0.38 0.03 0.06 -0.04 1.64 1.31 1xk7B1 LEU 83 HB3 -1.51 -0.00 -0.00 -0.04 1.64 0.08 1xk7B1 LEU 83 HG -0.05 0.08 -0.00 -0.04 1.64 1.63 1xk7B1 LEU 83 HD13 -0.08 -0.04 -0.10 -0.04 0.93 0.67 1xk7B1 LEU 83 HD23 -0.23 -0.01 -0.12 -0.04 0.89 0.49 1xk7B1 LYS 84 H -0.12 0.33 -0.30 -0.55 8.42 7.78 1xk7B1 LYS 84 HA -0.02 0.02 0.51 -0.75 4.32 4.08 1xk7B1 LYS 84 HB2 0.04 -0.08 0.10 -0.04 1.87 1.89 1xk7B1 LYS 84 HB3 0.07 0.07 0.15 -0.04 1.79 2.03 1xk7B1 LYS 84 HG2 0.09 -0.01 0.01 -0.04 1.46 1.51 1xk7B1 LYS 84 HG3 0.03 0.03 -0.20 -0.04 1.46 1.28 1xk7B1 LYS 84 HD2 0.01 0.05 0.09 -0.04 1.69 1.80 1xk7B1 LYS 84 HD3 0.01 -0.12 0.03 -0.04 1.68 1.55 1xk7B1 LYS 84 HE2 -0.04 0.04 0.05 -0.04 2.99 3.01 1xk7B1 LYS 84 HE3 -0.00 0.05 0.01 -0.04 2.99 3.01 1xk7B1 LEU 85 H -0.15 0.41 -0.23 -0.55 8.37 7.86 1xk7B1 LEU 85 HA -0.09 0.01 0.19 -0.75 4.35 3.71 1xk7B1 LEU 85 HB2 -0.10 -0.05 0.03 -0.04 1.64 1.47 1xk7B1 LEU 85 HB3 -0.26 0.19 0.13 -0.04 1.64 1.66 1xk7B1 LEU 85 HG -0.14 0.00 0.00 -0.04 1.64 1.46 1xk7B1 LEU 85 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.78 1xk7B1 LEU 85 HD23 -0.03 -0.04 -0.07 -0.04 0.89 0.71 1xk7B1 GLU 87 HA 0.01 0.04 0.29 -0.75 4.29 3.86 1xk7B1 GLU 87 HB2 -0.02 0.16 0.02 -0.04 2.09 2.21 1xk7B1 GLU 87 HB3 0.00 -0.12 0.06 -0.04 1.99 1.89 1xk7B1 GLU 87 HG2 0.07 0.19 0.22 -0.04 2.34 2.78 1xk7B1 GLU 87 HG3 0.05 0.15 0.22 -0.04 2.34 2.71 1xk7B1 THR 88 H -0.05 0.50 0.37 -0.55 8.28 8.55 1xk7B1 THR 88 HA -0.02 0.14 0.94 -0.75 4.39 4.70 1xk7B1 THR 88 HB -0.02 -0.07 0.19 -0.04 4.32 4.38 1xk7B1 THR 88 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 1xk7B1 THR 89 H -0.05 0.22 -0.08 -0.55 8.28 7.81 1xk7B1 THR 89 HA -0.03 0.07 0.69 -0.75 4.39 4.36 1xk7B1 THR 89 HB -0.08 -0.00 -0.15 -0.04 4.32 4.04 1xk7B1 THR 89 HG23 0.01 -0.06 -0.27 -0.04 1.22 0.85 1xk7B1 ASP 90 H -0.03 0.48 0.34 -0.55 8.40 8.64 1xk7B1 ASP 90 HA 0.01 0.13 0.70 -0.75 4.63 4.72 1xk7B1 ASP 90 HB2 -0.04 0.07 0.20 -0.04 2.71 2.90 1xk7B1 ASP 90 HB3 -0.00 -0.05 0.04 -0.04 2.70 2.65 1xk7B1 ILE 91 H -0.05 0.46 0.30 -0.55 8.25 8.41 1xk7B1 ILE 91 HA 0.01 0.27 1.03 -0.75 4.18 4.73 1xk7B1 ILE 91 HB -0.30 -0.03 0.09 -0.04 1.89 1.61 1xk7B1 ILE 91 HG12 -0.01 0.04 -0.07 -0.04 1.49 1.41 1xk7B1 ILE 91 HG13 -0.05 -0.07 -0.46 -0.04 1.21 0.58 1xk7B1 ILE 91 HG23 -0.17 -0.02 -0.20 -0.04 0.93 0.49 1xk7B1 ILE 91 HD13 -0.06 -0.01 -0.15 -0.04 0.88 0.62 1xk7B1 PHE 92 H 0.09 0.77 0.35 -0.55 8.34 9.00 1xk7B1 PHE 92 HA -0.03 0.33 1.09 -0.75 4.62 5.26 1xk7B1 PHE 92 HB2 -0.04 0.06 -0.06 -0.04 3.15 3.06 1xk7B1 PHE 92 HB3 -0.08 -0.04 0.09 -0.04 3.06 2.99 1xk7B1 PHE 92 HD2 -0.01 0.02 -0.10 -0.04 7.28 7.15 1xk7B1 PHE 92 HE2 -0.05 -0.07 -0.20 -0.04 7.38 7.02 1xk7B1 PHE 92 HZ 0.20 -0.10 -0.10 -0.04 7.32 7.28 1xk7B1 ILE 93 H -0.29 0.68 0.42 -0.55 8.25 8.52 1xk7B1 ILE 93 HA -0.36 0.15 1.07 -0.75 4.18 4.29 1xk7B1 ILE 93 HB -0.07 -0.01 0.13 -0.04 1.89 1.90 1xk7B1 ILE 93 HG12 -0.04 -0.03 -0.12 -0.04 1.49 1.26 1xk7B1 ILE 93 HG13 -0.13 -0.05 -0.39 -0.04 1.21 0.60 1xk7B1 ILE 93 HG23 -0.11 -0.03 -0.11 -0.04 0.93 0.64 1xk7B1 ILE 93 HD13 0.00 0.02 -0.24 -0.04 0.88 0.62 1xk7B1 GLU 94 H -0.43 0.77 0.45 -0.55 8.60 8.84 1xk7B1 GLU 94 HA -0.20 0.34 0.90 -0.75 4.29 4.58 1xk7B1 GLU 94 HB2 -0.23 -0.01 0.10 -0.04 2.09 1.92 1xk7B1 GLU 94 HB3 -0.86 0.04 -0.05 -0.04 1.99 1.09 1xk7B1 GLU 94 HG2 -1.25 0.00 -0.08 -0.04 2.34 0.98 1xk7B1 GLU 94 HG3 -0.52 0.09 0.08 -0.04 2.34 1.95 1xk7B1 ALA 95 H 0.03 0.53 0.40 -0.55 8.40 8.81 1xk7B1 ALA 95 HA 0.00 0.38 1.19 -0.75 4.34 5.15 1xk7B1 ALA 95 HB3 -0.00 -0.04 0.17 -0.04 1.41 1.49 1xk7B1 SER 96 H 0.05 0.66 0.41 -0.55 8.46 9.04 1xk7B1 SER 96 HA 0.10 0.09 0.80 -0.75 4.49 4.73 1xk7B1 SER 96 HB2 0.17 0.05 -0.11 -0.04 3.95 4.02 1xk7B1 SER 96 HB3 0.15 0.01 -0.10 -0.04 3.93 3.94 1xk7B1 LYS 97 H 0.06 0.15 0.11 -0.55 8.42 8.19 1xk7B1 LYS 97 HA 0.06 0.04 0.79 -0.75 4.32 4.45 1xk7B1 LYS 97 HB2 0.03 -0.04 0.18 -0.04 1.87 2.00 1xk7B1 LYS 97 HB3 0.04 0.21 -0.10 -0.04 1.79 1.89 1xk7B1 LYS 97 HG2 0.02 -0.07 -0.02 -0.04 1.46 1.35 1xk7B1 LYS 97 HG3 0.01 -0.09 0.03 -0.04 1.46 1.37 1xk7B1 LYS 97 HD2 0.01 0.11 -0.00 -0.04 1.69 1.76 1xk7B1 LYS 97 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1xk7B1 LYS 97 HE2 0.00 0.01 0.03 -0.04 2.99 2.99 1xk7B1 LYS 97 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.92 1xk7B1 GLY 98 H 0.08 0.04 0.16 -0.55 8.43 8.17 1xk7B1 GLY 98 HA2 0.07 0.15 0.25 -0.51 4.01 3.97 1xk7B1 GLY 98 HA3 0.06 0.18 0.34 -0.51 4.01 4.09 1xk7B1 PRO 99 HA -0.02 0.05 0.45 -0.51 4.44 4.41 1xk7B1 PRO 99 HB2 0.02 -0.10 0.21 -0.04 2.28 2.37 1xk7B1 PRO 99 HB3 0.00 0.13 0.17 -0.04 2.02 2.29 1xk7B1 PRO 99 HG2 0.03 -0.02 -0.01 -0.04 2.03 2.00 1xk7B1 PRO 99 HG3 0.05 0.15 0.07 -0.04 2.03 2.25 1xk7B1 PRO 99 HD2 0.04 0.13 0.02 -0.04 3.68 3.83 1xk7B1 PRO 99 HD3 0.05 0.20 0.08 -0.04 3.65 3.94 1xk7B1 ALA 100 H 0.09 0.59 -0.61 -0.55 8.40 7.91 1xk7B1 ALA 100 HA 0.01 0.07 0.35 -0.75 4.34 4.01 1xk7B1 ALA 100 HB3 0.05 0.04 -0.00 -0.04 1.41 1.46 1xk7B1 PHE 101 H 0.38 0.15 -0.20 -0.55 8.34 8.12 1xk7B1 PHE 101 HA 0.08 0.08 0.37 -0.75 4.62 4.39 1xk7B1 PHE 101 HB2 0.15 -0.07 0.03 -0.04 3.15 3.21 1xk7B1 PHE 101 HB3 0.19 0.37 -0.05 -0.04 3.06 3.53 1xk7B1 PHE 101 HD2 0.24 -0.01 -0.08 -0.04 7.28 7.39 1xk7B1 PHE 101 HE2 0.20 0.04 -0.10 -0.04 7.38 7.47 1xk7B1 PHE 101 HZ 0.30 0.01 -0.06 -0.04 7.32 7.53 1xk7B1 ALA 102 H 0.13 0.09 -0.31 -0.55 8.40 7.76 1xk7B1 ALA 102 HA 0.09 -0.02 0.10 -0.75 4.34 3.76 1xk7B1 ALA 102 HB3 0.04 0.04 0.03 -0.04 1.41 1.48 1xk7B1 ARG 103 H 0.02 0.40 -0.24 -0.55 8.46 8.09 1xk7B1 ARG 103 HA -0.01 0.02 0.37 -0.75 4.34 3.97 1xk7B1 ARG 103 HB2 -0.04 0.11 0.13 -0.04 1.90 2.05 1xk7B1 ARG 103 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.67 1xk7B1 ARG 103 HG2 -0.00 -0.04 -0.00 -0.04 1.67 1.58 1xk7B1 ARG 103 HG3 0.01 0.16 -0.04 -0.04 1.67 1.75 1xk7B1 ARG 103 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1xk7B1 ARG 103 HD3 -0.00 -0.03 -0.06 -0.04 3.22 3.09 1xk7B1 ARG 104 H -0.09 0.37 -0.39 -0.55 8.46 7.79 1xk7B1 ARG 104 HA -0.14 0.07 0.55 -0.75 4.34 4.07 1xk7B1 ARG 104 HB2 -0.41 0.06 0.08 -0.04 1.90 1.60 1xk7B1 ARG 104 HB3 -0.48 -0.05 0.12 -0.04 1.80 1.35 1xk7B1 ARG 104 HG2 -0.48 -0.05 -0.01 -0.04 1.67 1.09 1xk7B1 ARG 104 HG3 -0.33 0.09 -0.02 -0.04 1.67 1.37 1xk7B1 ARG 104 HD2 -1.03 -0.01 -0.18 -0.04 3.22 1.96 1xk7B1 ARG 104 HD3 -2.18 -0.05 -0.06 -0.04 3.22 0.88 1xk7B1 GLY 105 H 0.01 0.36 -0.54 -0.55 8.43 7.71 1xk7B1 GLY 105 HA2 0.04 -0.01 0.27 -0.51 4.01 3.80 1xk7B1 GLY 105 HA3 0.04 0.14 0.64 -0.51 4.01 4.32 1xk7B1 ILE 106 H 0.10 0.50 -0.18 -0.55 8.25 8.12 1xk7B1 ILE 106 HA 0.14 0.18 0.90 -0.75 4.18 4.64 1xk7B1 ILE 106 HB 0.33 -0.08 0.05 -0.04 1.89 2.15 1xk7B1 ILE 106 HG12 0.13 0.07 -0.20 -0.04 1.49 1.45 1xk7B1 ILE 106 HG13 0.18 0.01 -0.27 -0.04 1.21 1.08 1xk7B1 ILE 106 HG23 0.31 0.00 -0.13 -0.04 0.93 1.07 1xk7B1 ILE 106 HD13 -0.04 0.02 -0.08 -0.04 0.88 0.74 1xk7B1 THR 107 H 0.09 0.22 -0.17 -0.55 8.28 7.87 1xk7B1 THR 107 HA 0.08 0.07 0.47 -0.75 4.39 4.26 1xk7B1 THR 107 HB 0.04 -0.07 0.12 -0.04 4.32 4.37 1xk7B1 THR 107 HG23 0.06 0.04 -0.02 -0.04 1.22 1.26 1xk7B1 ASP 108 H -0.04 0.15 0.10 -0.55 8.40 8.06 1xk7B1 ASP 108 HA -0.41 0.17 0.42 -0.75 4.63 4.07 1xk7B1 ASP 108 HB2 -0.22 -0.06 0.06 -0.04 2.71 2.45 1xk7B1 ASP 108 HB3 -1.49 0.12 -0.05 -0.04 2.70 1.24 1xk7B1 GLU 109 H 0.01 0.01 -0.23 -0.55 8.60 7.84 1xk7B1 GLU 109 HA 0.33 0.15 0.32 -0.75 4.29 4.34 1xk7B1 GLU 109 HB2 0.09 -0.08 0.03 -0.04 2.09 2.09 1xk7B1 GLU 109 HB3 0.13 0.09 -0.06 -0.04 1.99 2.11 1xk7B1 GLU 109 HG2 0.13 0.03 -0.01 -0.04 2.34 2.44 1xk7B1 GLU 109 HG3 0.25 0.09 -0.02 -0.04 2.34 2.62 1xk7B1 VAL 110 H 0.06 -0.01 -0.32 -0.55 8.24 7.41 1xk7B1 VAL 110 HA 0.11 0.07 0.41 -0.75 4.13 3.96 1xk7B1 VAL 110 HB 0.09 0.05 0.09 -0.04 2.12 2.30 1xk7B1 VAL 110 HG13 0.13 0.04 -0.12 -0.04 0.97 0.98 1xk7B1 VAL 110 HG23 0.08 0.03 0.06 -0.04 0.95 1.08 1xk7B1 LEU 111 H -0.04 0.33 -0.29 -0.55 8.37 7.83 1xk7B1 LEU 111 HA -0.01 0.08 0.32 -0.75 4.35 3.99 1xk7B1 LEU 111 HB2 -0.37 0.02 0.09 -0.04 1.64 1.34 1xk7B1 LEU 111 HB3 -0.19 0.07 -0.06 -0.04 1.64 1.41 1xk7B1 LEU 111 HG 0.03 0.00 -0.13 -0.04 1.64 1.51 1xk7B1 LEU 111 HD13 0.04 -0.04 -0.16 -0.04 0.93 0.73 1xk7B1 LEU 111 HD23 -0.10 0.01 -0.11 -0.04 0.89 0.65 1xk7B1 TRP 112 H 0.00 0.48 -0.20 -0.55 7.97 7.70 1xk7B1 TRP 112 HA 0.03 0.28 0.12 -0.75 4.62 4.30 1xk7B1 TRP 112 HB2 0.04 -0.03 0.03 -0.04 3.23 3.24 1xk7B1 TRP 112 HB3 0.02 -0.03 -0.03 -0.04 3.23 3.15 1xk7B1 TRP 112 HD1 0.03 0.26 -0.01 -0.04 7.22 7.46 1xk7B1 TRP 112 HE1 0.04 0.41 -0.02 -0.04 10.20 10.58 1xk7B1 TRP 112 HE3 0.05 -0.05 -0.22 -0.04 7.59 7.33 1xk7B1 TRP 112 HZ2 0.05 -0.09 -0.56 -0.04 7.44 6.80 1xk7B1 TRP 112 HZ3 0.06 -0.10 -0.13 -0.04 7.13 6.91 1xk7B1 TRP 112 HH2 0.06 -0.08 -0.11 -0.04 7.19 7.02 1xk7B1 GLN 113 H 0.18 0.31 -0.43 -0.55 8.47 7.98 1xk7B1 GLN 113 HA 0.05 -0.02 0.49 -0.75 4.36 4.13 1xk7B1 GLN 113 HB2 0.07 0.22 0.16 -0.04 2.15 2.56 1xk7B1 GLN 113 HB3 -0.12 -0.06 0.00 -0.04 2.02 1.80 1xk7B1 GLN 113 HG2 0.04 -0.05 0.03 -0.04 2.40 2.38 1xk7B1 GLN 113 HG3 0.10 0.18 0.02 -0.04 2.39 2.64 1xk7B1 GLN 113 HE21 0.05 -0.07 -0.05 -0.04 6.97 6.85 1xk7B1 GLN 113 HE22 0.07 -0.02 -0.10 -0.04 7.69 7.60 1xk7B1 HIS 114 H 0.18 0.30 -0.29 -0.55 8.41 8.07 1xk7B1 HIS 114 HA 0.00 0.04 0.72 -0.75 4.63 4.64 1xk7B1 HIS 114 HB2 -0.06 0.05 0.16 -0.04 3.26 3.37 1xk7B1 HIS 114 HB3 -0.06 0.22 0.12 -0.04 3.20 3.44 1xk7B1 HIS 114 HD2 -0.00 0.28 0.01 -0.04 6.97 7.22 1xk7B1 HIS 114 HE1 -0.01 -0.09 -0.08 -0.04 7.75 7.53 1xk7B1 ASN 115 H 0.16 0.40 0.00 -0.55 8.53 8.55 1xk7B1 ASN 115 HA 0.07 0.19 0.65 -0.75 4.76 4.91 1xk7B1 ASN 115 HB2 0.03 0.20 -0.08 -0.04 2.88 2.99 1xk7B1 ASN 115 HB3 0.07 -0.09 0.09 -0.04 2.79 2.82 1xk7B1 ASN 115 HD21 0.03 0.00 -0.12 -0.04 7.03 6.90 1xk7B1 ASN 115 HD22 0.01 0.01 -0.11 -0.04 7.74 7.61 1xk7B1 PRO 116 HA 0.09 0.00 0.49 -0.51 4.44 4.52 1xk7B1 PRO 116 HB2 -0.02 0.09 0.05 -0.04 2.28 2.35 1xk7B1 PRO 116 HB3 -0.04 -0.07 0.15 -0.04 2.02 2.01 1xk7B1 PRO 116 HG2 0.00 -0.03 0.08 -0.04 2.03 2.04 1xk7B1 PRO 116 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 1xk7B1 PRO 116 HD2 0.04 0.10 0.16 -0.04 3.68 3.93 1xk7B1 PRO 116 HD3 0.05 0.24 -0.14 -0.04 3.65 3.76 1xk7B1 LYS 117 H 0.07 0.13 -0.44 -0.55 8.42 7.63 1xk7B1 LYS 117 HA -0.00 0.07 0.45 -0.75 4.32 4.08 1xk7B1 LYS 117 HB2 0.04 0.07 -0.07 -0.04 1.87 1.87 1xk7B1 LYS 117 HB3 0.02 -0.03 -0.04 -0.04 1.79 1.70 1xk7B1 LYS 117 HG2 -0.02 0.28 -0.08 -0.04 1.46 1.60 1xk7B1 LYS 117 HG3 0.00 -0.06 -0.02 -0.04 1.46 1.34 1xk7B1 LYS 117 HD2 0.00 0.04 -0.04 -0.04 1.69 1.65 1xk7B1 LYS 117 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1xk7B1 LYS 117 HE2 -0.02 0.03 0.03 -0.04 2.99 3.00 1xk7B1 LYS 117 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1xk7B1 LEU 118 H 0.28 0.42 -0.25 -0.55 8.37 8.27 1xk7B1 LEU 118 HA 0.12 0.19 0.21 -0.75 4.35 4.12 1xk7B1 LEU 118 HB2 0.13 0.10 0.03 -0.04 1.64 1.86 1xk7B1 LEU 118 HB3 0.25 -0.10 -0.03 -0.04 1.64 1.72 1xk7B1 LEU 118 HG 0.09 -0.04 -0.44 -0.04 1.64 1.21 1xk7B1 LEU 118 HD13 0.04 0.04 -0.38 -0.04 0.93 0.59 1xk7B1 LEU 118 HD23 -0.07 -0.03 -0.17 -0.04 0.89 0.58 1xk7B1 VAL 119 H 0.10 0.64 0.35 -0.55 8.24 8.78 1xk7B1 VAL 119 HA 0.19 0.05 1.00 -0.75 4.13 4.61 1xk7B1 VAL 119 HB 0.06 0.08 0.28 -0.04 2.12 2.49 1xk7B1 VAL 119 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.86 1xk7B1 VAL 119 HG23 0.09 0.03 -0.07 -0.04 0.95 0.96 1xk7B1 ILE 120 H 0.12 0.74 0.34 -0.55 8.25 8.90 1xk7B1 ILE 120 HA -0.05 0.33 1.03 -0.75 4.18 4.74 1xk7B1 ILE 120 HB -0.12 -0.11 0.26 -0.04 1.89 1.87 1xk7B1 ILE 120 HG12 -0.05 0.02 -0.15 -0.04 1.49 1.27 1xk7B1 ILE 120 HG13 0.01 0.08 -0.40 -0.04 1.21 0.86 1xk7B1 ILE 120 HG23 -0.44 -0.04 -0.15 -0.04 0.93 0.27 1xk7B1 ILE 120 HD13 -0.71 -0.03 -0.07 -0.04 0.88 0.04 1xk7B1 ALA 121 H -0.23 0.77 0.42 -0.55 8.40 8.81 1xk7B1 ALA 121 HA -0.10 0.10 1.12 -0.75 4.34 4.71 1xk7B1 ALA 121 HB3 -0.06 0.00 0.06 -0.04 1.41 1.36 1xk7B1 HIS 122 H -0.01 0.81 0.37 -0.55 8.41 9.04 1xk7B1 HIS 122 HA -0.13 0.24 0.98 -0.75 4.63 4.96 1xk7B1 HIS 122 HB2 -0.00 0.01 0.26 -0.04 3.26 3.48 1xk7B1 HIS 122 HB3 -0.02 -0.05 -0.02 -0.04 3.20 3.07 1xk7B1 HIS 122 HD2 0.00 -0.01 -0.13 -0.04 6.97 6.79 1xk7B1 HIS 122 HE1 -0.10 0.04 -0.11 -0.04 7.75 7.54 1xk7B1 LEU 123 H -0.02 0.79 0.45 -0.55 8.37 9.04 1xk7B1 LEU 123 HA 0.01 0.30 1.05 -0.75 4.35 4.95 1xk7B1 LEU 123 HB2 -0.04 0.08 0.07 -0.04 1.64 1.70 1xk7B1 LEU 123 HB3 -0.03 -0.17 0.09 -0.04 1.64 1.49 1xk7B1 LEU 123 HG -0.01 0.05 -0.05 -0.04 1.64 1.59 1xk7B1 LEU 123 HD13 -0.03 -0.04 -0.32 -0.04 0.93 0.50 1xk7B1 LEU 123 HD23 -0.02 0.03 -0.04 -0.04 0.89 0.81 1xk7B1 SER 124 H 0.00 0.74 0.42 -0.55 8.46 9.08 1xk7B1 SER 124 HA 0.01 0.22 0.91 -0.75 4.49 4.87 1xk7B1 SER 124 HB2 0.07 -0.20 0.32 -0.04 3.95 4.10 1xk7B1 SER 124 HB3 0.05 0.13 -0.14 -0.04 3.93 3.93 1xk7B1 GLY 125 H 0.02 0.20 0.26 -0.55 8.43 8.37 1xk7B1 GLY 125 HA2 -0.19 0.06 0.56 -0.51 4.01 3.93 1xk7B1 GLY 125 HA3 -0.24 0.07 0.37 -0.51 4.01 3.70 1xk7B1 PHE 126 H 0.16 -0.00 0.02 -0.55 8.34 7.96 1xk7B1 PHE 126 HA 0.33 0.25 0.82 -0.75 4.62 5.27 1xk7B1 PHE 126 HB2 0.01 0.13 -0.05 -0.04 3.15 3.20 1xk7B1 PHE 126 HB3 0.01 -0.08 -0.05 -0.04 3.06 2.90 1xk7B1 PHE 126 HD2 -0.38 0.02 -0.07 -0.04 7.28 6.81 1xk7B1 PHE 126 HE2 -1.21 0.07 -0.10 -0.04 7.38 6.10 1xk7B1 PHE 126 HZ -0.27 -0.04 -0.05 -0.04 7.32 6.91 1xk7B1 GLY 127 H 0.10 -0.11 -0.08 -0.55 8.43 7.80 1xk7B1 GLY 127 HA2 0.04 0.01 0.17 -0.51 4.01 3.72 1xk7B1 GLY 127 HA3 0.02 0.28 0.72 -0.51 4.01 4.52 1xk7B1 GLN 128 H 0.07 0.16 0.08 -0.55 8.47 8.24 1xk7B1 GLN 128 HA 0.05 0.05 0.43 -0.75 4.36 4.13 1xk7B1 GLN 128 HB2 0.15 0.03 0.04 -0.04 2.15 2.33 1xk7B1 GLN 128 HB3 0.04 -0.00 0.03 -0.04 2.02 2.04 1xk7B1 GLN 128 HG2 0.06 -0.01 -0.04 -0.04 2.40 2.36 1xk7B1 GLN 128 HG3 -0.08 0.04 -0.06 -0.04 2.39 2.25 1xk7B1 GLN 128 HE21 0.02 0.19 -0.37 -0.04 6.97 6.76 1xk7B1 GLN 128 HE22 0.04 -0.04 -0.36 -0.04 7.69 7.29 1xk7B1 TYR 129 H -0.03 0.21 -0.11 -0.55 8.29 7.81 1xk7B1 TYR 129 HA 0.05 0.13 0.52 -0.75 4.56 4.51 1xk7B1 TYR 129 HB2 0.05 -0.00 0.10 -0.04 3.06 3.16 1xk7B1 TYR 129 HB3 0.04 0.02 -0.22 -0.04 2.98 2.79 1xk7B1 TYR 129 HD2 0.05 -0.05 -0.10 -0.04 7.15 7.00 1xk7B1 TYR 129 HE2 0.05 0.01 -0.04 -0.04 6.85 6.84 1xk7B1 GLY 130 H 0.20 0.28 0.09 -0.55 8.43 8.45 1xk7B1 GLY 130 HA2 0.04 0.06 0.28 -0.51 4.01 3.87 1xk7B1 GLY 130 HA3 -0.01 0.14 0.69 -0.51 4.01 4.31 1xk7B1 THR 131 H 0.08 0.15 0.13 -0.55 8.28 8.10 1xk7B1 THR 131 HA 0.07 0.23 0.79 -0.75 4.39 4.74 1xk7B1 THR 131 HB 0.09 -0.04 0.16 -0.04 4.32 4.49 1xk7B1 THR 131 HG23 0.10 0.05 0.02 -0.04 1.22 1.35 1xk7B1 GLU 132 H 0.03 0.20 0.16 -0.55 8.60 8.45 1xk7B1 GLU 132 HA 0.00 0.14 0.44 -0.75 4.29 4.12 1xk7B1 GLU 132 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1xk7B1 GLU 132 HB3 -0.01 0.06 0.03 -0.04 1.99 2.03 1xk7B1 GLU 132 HG2 0.02 -0.03 0.09 -0.04 2.34 2.38 1xk7B1 GLU 132 HG3 0.01 0.04 0.04 -0.04 2.34 2.38 1xk7B1 GLU 133 H -0.02 0.01 -0.19 -0.55 8.60 7.86 1xk7B1 GLU 133 HA -0.18 0.13 0.34 -0.75 4.29 3.83 1xk7B1 GLU 133 HB2 -0.09 -0.05 0.08 -0.04 2.09 2.00 1xk7B1 GLU 133 HB3 -0.31 0.02 -0.01 -0.04 1.99 1.65 1xk7B1 GLU 133 HG2 -0.37 0.04 0.03 -0.04 2.34 2.00 1xk7B1 GLU 133 HG3 -0.17 -0.01 0.01 -0.04 2.34 2.13 1xk7B1 TYR 134 H 0.02 -0.00 -0.25 -0.55 8.29 7.51 1xk7B1 TYR 134 HA -0.46 0.23 0.66 -0.75 4.56 4.23 1xk7B1 TYR 134 HB2 -0.16 -0.07 0.05 -0.04 3.06 2.84 1xk7B1 TYR 134 HB3 -0.58 0.08 -0.04 -0.04 2.98 2.40 1xk7B1 TYR 134 HD2 -0.40 -0.05 -0.02 -0.04 7.15 6.64 1xk7B1 TYR 134 HE2 0.06 0.01 -0.03 -0.04 6.85 6.85 1xk7B1 THR 135 H 0.00 0.32 -0.08 -0.55 8.28 7.98 1xk7B1 THR 135 HA 0.09 0.08 0.04 -0.75 4.39 3.85 1xk7B1 THR 135 HB 0.03 0.02 -0.09 -0.04 4.32 4.24 1xk7B1 THR 135 HG23 0.07 0.02 -0.34 -0.04 1.22 0.92 1xk7B1 ASN 136 H -0.06 0.14 -0.48 -0.55 8.53 7.58 1xk7B1 ASN 136 HA 0.03 0.16 0.45 -0.75 4.76 4.65 1xk7B1 ASN 136 HB2 -0.03 0.05 -0.05 -0.04 2.88 2.80 1xk7B1 ASN 136 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.79 1xk7B1 ASN 136 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.88 1xk7B1 ASN 136 HD22 -0.01 0.05 -0.06 -0.04 7.74 7.68 1xk7B1 LEU 137 H -0.12 0.40 -0.37 -0.55 8.37 7.73 1xk7B1 LEU 137 HA -0.05 0.09 0.54 -0.75 4.35 4.18 1xk7B1 LEU 137 HB2 -0.59 0.10 0.08 -0.04 1.64 1.19 1xk7B1 LEU 137 HB3 -0.08 0.01 0.05 -0.04 1.64 1.58 1xk7B1 LEU 137 HG -0.33 -0.00 0.04 -0.04 1.64 1.30 1xk7B1 LEU 137 HD13 -0.58 -0.01 0.05 -0.04 0.93 0.35 1xk7B1 LEU 137 HD23 -0.15 -0.01 0.03 -0.04 0.89 0.71 1xk7B1 PRO 138 HA 0.03 -0.01 0.45 -0.51 4.44 4.40 1xk7B1 PRO 138 HB2 0.15 0.01 -0.10 -0.04 2.28 2.29 1xk7B1 PRO 138 HB3 0.06 0.03 0.11 -0.04 2.02 2.18 1xk7B1 PRO 138 HG2 0.18 -0.00 0.07 -0.04 2.03 2.24 1xk7B1 PRO 138 HG3 0.12 0.04 0.08 -0.04 2.03 2.23 1xk7B1 PRO 138 HD2 0.03 0.09 0.24 -0.04 3.68 3.99 1xk7B1 PRO 138 HD3 0.03 0.18 0.20 -0.04 3.65 4.02 1xk7B1 ALA 139 H -0.08 0.11 0.18 -0.55 8.40 8.07 1xk7B1 ALA 139 HA -0.03 0.14 0.78 -0.75 4.34 4.47 1xk7B1 ALA 139 HB3 -0.08 -0.02 0.09 -0.04 1.41 1.36 1xk7B1 TYR 140 H 0.05 0.33 0.19 -0.55 8.29 8.31 1xk7B1 TYR 140 HA 0.01 0.12 0.64 -0.75 4.56 4.57 1xk7B1 TYR 140 HB2 0.05 0.09 -0.02 -0.04 3.06 3.14 1xk7B1 TYR 140 HB3 0.05 -0.16 0.01 -0.04 2.98 2.83 1xk7B1 TYR 140 HD2 0.03 -0.05 -0.06 -0.04 7.15 7.04 1xk7B1 TYR 140 HE2 0.01 0.00 0.00 -0.04 6.85 6.83 1xk7B1 ASN 141 H 0.19 0.21 0.15 -0.55 8.53 8.53 1xk7B1 ASN 141 HA 0.06 0.12 0.34 -0.75 4.76 4.52 1xk7B1 ASN 141 HB2 0.09 -0.01 0.11 -0.04 2.88 3.03 1xk7B1 ASN 141 HB3 0.25 0.05 0.22 -0.04 2.79 3.26 1xk7B1 ASN 141 HD21 0.01 0.15 -0.00 -0.04 7.03 7.15 1xk7B1 ASN 141 HD22 0.15 0.01 0.06 -0.04 7.74 7.92 1xk7B1 THR 142 H 0.15 0.11 -0.07 -0.55 8.28 7.92 1xk7B1 THR 142 HA 0.09 0.10 0.41 -0.75 4.39 4.23 1xk7B1 THR 142 HB 0.06 0.11 0.05 -0.04 4.32 4.49 1xk7B1 THR 142 HG23 0.06 0.01 0.06 -0.04 1.22 1.31 1xk7B1 ILE 143 H 0.14 0.03 -0.29 -0.55 8.25 7.58 1xk7B1 ILE 143 HA 0.13 0.09 0.52 -0.75 4.18 4.17 1xk7B1 ILE 143 HB 0.17 -0.02 0.17 -0.04 1.89 2.17 1xk7B1 ILE 143 HG12 0.13 0.06 0.03 -0.04 1.49 1.66 1xk7B1 ILE 143 HG13 0.11 -0.13 -0.01 -0.04 1.21 1.14 1xk7B1 ILE 143 HG23 0.19 0.05 -0.08 -0.04 0.93 1.05 1xk7B1 ILE 143 HD13 0.23 0.01 -0.03 -0.04 0.88 1.06 1xk7B1 ALA 144 H 0.06 0.47 0.01 -0.55 8.40 8.40 1xk7B1 ALA 144 HA 0.01 0.15 0.54 -0.75 4.34 4.28 1xk7B1 ALA 144 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1xk7B1 GLN 145 H 0.09 0.43 -0.10 -0.55 8.47 8.34 1xk7B1 GLN 145 HA 0.14 0.10 0.50 -0.75 4.36 4.35 1xk7B1 GLN 145 HB2 0.12 0.09 0.20 -0.04 2.15 2.52 1xk7B1 GLN 145 HB3 0.19 -0.07 0.05 -0.04 2.02 2.15 1xk7B1 GLN 145 HG2 0.08 0.06 0.00 -0.04 2.40 2.51 1xk7B1 GLN 145 HG3 0.09 0.09 0.07 -0.04 2.39 2.59 1xk7B1 GLN 145 HE21 0.11 0.45 0.08 -0.04 6.97 7.58 1xk7B1 GLN 145 HE22 0.08 -0.24 -0.04 -0.04 7.69 7.45 1xk7B1 ALA 146 H 0.13 0.53 -0.09 -0.55 8.40 8.43 1xk7B1 ALA 146 HA 0.10 -0.05 0.45 -0.75 4.34 4.09 1xk7B1 ALA 146 HB3 0.13 0.02 0.15 -0.04 1.41 1.67 1xk7B1 PHE 147 H 0.27 0.51 -0.12 -0.55 8.34 8.44 1xk7B1 PHE 147 HA 0.04 0.04 0.38 -0.75 4.62 4.33 1xk7B1 PHE 147 HB2 0.11 0.02 0.15 -0.04 3.15 3.39 1xk7B1 PHE 147 HB3 0.01 0.09 0.11 -0.04 3.06 3.23 1xk7B1 PHE 147 HD2 -0.18 0.02 -0.01 -0.04 7.28 7.07 1xk7B1 PHE 147 HE2 -0.64 -0.03 0.00 -0.04 7.38 6.67 1xk7B1 PHE 147 HZ -0.76 -0.07 0.00 -0.04 7.32 6.44 1xk7B1 SER 148 H 0.16 0.17 -0.30 -0.55 8.46 7.95 1xk7B1 SER 148 HA 0.13 0.17 0.70 -0.75 4.49 4.73 1xk7B1 SER 148 HB2 0.13 0.27 0.25 -0.04 3.95 4.55 1xk7B1 SER 148 HB3 0.19 -0.02 0.22 -0.04 3.93 4.29 1xk7B1 GLY 149 H 0.06 0.19 -0.21 -0.55 8.43 7.92 1xk7B1 GLY 149 HA2 0.01 -0.05 0.31 -0.51 4.01 3.77 1xk7B1 GLY 149 HA3 0.01 0.20 0.59 -0.51 4.01 4.30 1xk7B1 TYR 150 H 0.20 0.17 -0.12 -0.55 8.29 7.99 1xk7B1 TYR 150 HA 0.02 0.23 0.55 -0.75 4.56 4.61 1xk7B1 TYR 150 HB2 0.03 0.15 0.04 -0.04 3.06 3.24 1xk7B1 TYR 150 HB3 0.05 -0.18 0.08 -0.04 2.98 2.89 1xk7B1 TYR 150 HD2 0.03 0.02 -0.07 -0.04 7.15 7.09 1xk7B1 TYR 150 HE2 0.04 -0.00 -0.05 -0.04 6.85 6.80 1xk7B1 LEU 151 H 0.15 0.48 -0.01 -0.55 8.37 8.45 1xk7B1 LEU 151 HA 0.08 -0.02 0.34 -0.75 4.35 4.00 1xk7B1 LEU 151 HB2 0.11 -0.11 -0.32 -0.04 1.64 1.28 1xk7B1 LEU 151 HB3 0.06 0.07 -0.06 -0.04 1.64 1.67 1xk7B1 LEU 151 HG 0.08 -0.10 0.04 -0.04 1.64 1.61 1xk7B1 LEU 151 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 1xk7B1 LEU 151 HD23 0.02 0.04 -0.26 -0.04 0.89 0.65 1xk7B1 ILE 152 H 0.01 0.09 -0.26 -0.55 8.25 7.54 1xk7B1 ILE 152 HA -0.02 0.03 0.29 -0.75 4.18 3.72 1xk7B1 ILE 152 HB -0.02 -0.08 0.08 -0.04 1.89 1.83 1xk7B1 ILE 152 HG12 -0.05 -0.01 0.02 -0.04 1.49 1.40 1xk7B1 ILE 152 HG13 -0.05 0.08 0.07 -0.04 1.21 1.27 1xk7B1 ILE 152 HG23 -0.06 0.04 -0.10 -0.04 0.93 0.77 1xk7B1 ILE 152 HD13 -0.03 -0.02 0.03 -0.04 0.88 0.83 1xk7B1 GLN 153 H -0.08 0.20 -0.61 -0.55 8.47 7.43 1xk7B1 GLN 153 HA -0.09 0.19 0.77 -0.75 4.36 4.47 1xk7B1 GLN 153 HB2 -0.09 -0.04 0.11 -0.04 2.15 2.09 1xk7B1 GLN 153 HB3 -0.08 0.02 0.00 -0.04 2.02 1.92 1xk7B1 GLN 153 HG2 -0.13 0.14 0.17 -0.04 2.40 2.54 1xk7B1 GLN 153 HG3 -0.28 -0.07 -0.04 -0.04 2.39 1.96 1xk7B1 GLN 153 HE21 0.03 0.34 0.12 -0.04 6.97 7.43 1xk7B1 GLN 153 HE22 -0.01 0.25 0.01 -0.04 7.69 7.90 1xk7B1 ASN 154 H -0.09 0.33 -0.15 -0.55 8.53 8.08 1xk7B1 ASN 154 HA -0.10 0.13 0.87 -0.75 4.76 4.91 1xk7B1 ASN 154 HB2 -0.04 0.03 0.14 -0.04 2.88 2.97 1xk7B1 ASN 154 HB3 -0.02 -0.07 -0.06 -0.04 2.79 2.60 1xk7B1 ASN 154 HD21 -0.82 -0.05 -0.05 -0.04 7.03 6.07 1xk7B1 ASN 154 HD22 -0.40 0.52 0.02 -0.04 7.74 7.84 1xk7B1 GLY 155 H -0.05 0.07 0.15 -0.55 8.43 8.05 1xk7B1 GLY 155 HA2 -0.05 -0.06 0.32 -0.51 4.01 3.71 1xk7B1 GLY 155 HA3 -0.04 0.20 0.93 -0.51 4.01 4.59 1xk7B1 ASP 156 H -0.05 0.65 0.27 -0.55 8.40 8.73 1xk7B1 ASP 156 HA -0.06 0.09 0.63 -0.75 4.63 4.53 1xk7B1 ASP 156 HB2 -0.05 0.07 0.13 -0.04 2.71 2.82 1xk7B1 ASP 156 HB3 -0.04 -0.09 -0.04 -0.04 2.70 2.49 1xk7B1 VAL 157 H -0.06 0.11 0.03 -0.55 8.24 7.77 1xk7B1 VAL 157 HA -0.07 0.11 0.27 -0.75 4.13 3.68 1xk7B1 VAL 157 HB -0.05 -0.13 0.08 -0.04 2.12 1.98 1xk7B1 VAL 157 HG13 -0.05 0.00 -0.12 -0.04 0.97 0.77 1xk7B1 VAL 157 HG23 -0.08 0.05 -0.14 -0.04 0.95 0.74 1xk7B1 ASP 158 H -0.04 -0.00 -0.26 -0.55 8.40 7.55 1xk7B1 ASP 158 HA -0.03 0.28 0.92 -0.75 4.63 5.04 1xk7B1 ASP 158 HB2 -0.03 -0.05 0.05 -0.04 2.71 2.65 1xk7B1 ASP 158 HB3 -0.02 0.00 0.18 -0.04 2.70 2.82 1xk7B1 GLN 159 H -0.04 0.55 -0.50 -0.55 8.47 7.93 1xk7B1 GLN 159 HA -0.03 0.14 0.48 -0.75 4.36 4.19 1xk7B1 GLN 159 HB2 -0.03 0.05 -0.12 -0.04 2.15 2.02 1xk7B1 GLN 159 HB3 -0.03 -0.18 0.11 -0.04 2.02 1.88 1xk7B1 GLN 159 HG2 -0.03 -0.10 0.01 -0.04 2.40 2.25 1xk7B1 GLN 159 HG3 -0.03 0.09 -0.08 -0.04 2.39 2.33 1xk7B1 GLN 159 HE21 -0.01 -0.11 0.01 -0.04 6.97 6.81 1xk7B1 GLN 159 HE22 -0.02 0.51 -0.10 -0.04 7.69 8.04 1xk7B1 PRO 160 HA -0.04 0.51 0.54 -0.51 4.44 4.94 1xk7B1 PRO 160 HB2 -0.01 -0.07 -0.01 -0.04 2.28 2.15 1xk7B1 PRO 160 HB3 -0.03 0.19 0.07 -0.04 2.02 2.22 1xk7B1 PRO 160 HG2 -0.01 -0.06 0.02 -0.04 2.03 1.94 1xk7B1 PRO 160 HG3 -0.02 0.04 0.02 -0.04 2.03 2.03 1xk7B1 PRO 160 HD2 -0.02 0.05 0.05 -0.04 3.68 3.72 1xk7B1 PRO 160 HD3 -0.03 0.19 -0.04 -0.04 3.65 3.72 1xk7B1 PRO 162 HA 0.10 -0.07 0.24 -0.51 4.44 4.19 1xk7B1 PRO 162 HB2 0.08 0.02 -0.04 -0.04 2.28 2.30 1xk7B1 PRO 162 HB3 0.08 -0.06 0.08 -0.04 2.02 2.07 1xk7B1 PRO 162 HG2 0.07 -0.03 0.00 -0.04 2.03 2.03 1xk7B1 PRO 162 HG3 0.05 -0.06 0.04 -0.04 2.03 2.02 1xk7B1 PRO 162 HD2 0.02 0.01 0.23 -0.04 3.68 3.90 1xk7B1 PRO 162 HD3 0.03 0.03 0.14 -0.04 3.65 3.80 1xk7B1 ALA 163 H 0.19 0.07 0.06 -0.55 8.40 8.18 1xk7B1 ALA 163 HA 0.13 0.17 0.67 -0.75 4.34 4.56 1xk7B1 ALA 163 HB3 0.26 0.02 0.04 -0.04 1.41 1.69 1xk7B1 PHE 164 H 0.17 0.34 0.17 -0.55 8.34 8.46 1xk7B1 PHE 164 HA -0.10 -0.14 0.72 -0.75 4.62 4.34 1xk7B1 PHE 164 HB2 -0.07 0.13 -0.18 -0.04 3.15 2.99 1xk7B1 PHE 164 HB3 -0.05 0.06 0.05 -0.04 3.06 3.07 1xk7B1 PHE 164 HD2 -0.11 0.04 -0.16 -0.04 7.28 7.00 1xk7B1 PHE 164 HE2 -0.10 0.00 -0.01 -0.04 7.38 7.23 1xk7B1 PHE 164 HZ -0.07 0.00 0.00 -0.04 7.32 7.21 1xk7B1 PRO 165 HA -1.24 -0.01 0.45 -0.51 4.44 3.14 1xk7B1 PRO 165 HB2 -0.48 0.02 -0.05 -0.04 2.28 1.73 1xk7B1 PRO 165 HB3 -1.44 0.05 0.08 -0.04 2.02 0.67 1xk7B1 PRO 165 HG2 -0.20 0.05 0.09 -0.04 2.03 1.92 1xk7B1 PRO 165 HG3 -0.23 0.06 0.06 -0.04 2.03 1.89 1xk7B1 PRO 165 HD2 -0.15 0.11 0.32 -0.04 3.68 3.93 1xk7B1 PRO 165 HD3 -0.03 0.15 0.14 -0.04 3.65 3.87 1xk7B1 TYR 166 H -0.69 0.18 0.16 -0.55 8.29 7.39 1xk7B1 TYR 166 HA -0.07 -0.05 0.36 -0.75 4.56 4.05 1xk7B1 TYR 166 HB2 -0.14 0.22 -0.07 -0.04 3.06 3.03 1xk7B1 TYR 166 HB3 -0.18 -0.14 0.20 -0.04 2.98 2.82 1xk7B1 TYR 166 HD2 -0.13 -0.01 -0.04 -0.04 7.15 6.93 1xk7B1 TYR 166 HE2 -0.09 0.03 0.02 -0.04 6.85 6.77 1xk7B1 THR 167 H 0.02 0.24 -0.36 -0.55 8.28 7.63 1xk7B1 THR 167 HA 0.08 0.17 0.09 -0.75 4.39 3.98 1xk7B1 THR 167 HB 0.12 -0.04 -0.10 -0.04 4.32 4.26 1xk7B1 THR 167 HG23 0.16 0.04 -0.15 -0.04 1.22 1.22 1xk7B1 ALA 168 H 0.06 0.04 -0.24 -0.55 8.40 7.71 1xk7B1 ALA 168 HA 0.10 0.18 0.39 -0.75 4.34 4.25 1xk7B1 ALA 168 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1xk7B1 ASP 169 H -0.05 0.22 -0.20 -0.55 8.40 7.82 1xk7B1 ASP 169 HA -0.12 0.03 0.43 -0.75 4.63 4.21 1xk7B1 ASP 169 HB2 -0.40 0.28 0.16 -0.04 2.71 2.71 1xk7B1 ASP 169 HB3 -0.41 -0.05 -0.01 -0.04 2.70 2.19 1xk7B1 TYR 170 H -0.19 0.33 -0.20 -0.55 8.29 7.68 1xk7B1 TYR 170 HA -0.53 0.07 0.43 -0.75 4.56 3.78 1xk7B1 TYR 170 HB2 -0.35 0.09 0.08 -0.04 3.06 2.84 1xk7B1 TYR 170 HB3 -0.50 0.05 -0.04 -0.04 2.98 2.45 1xk7B1 TYR 170 HD2 -1.29 0.06 -0.11 -0.04 7.15 5.76 1xk7B1 TYR 170 HE2 -0.28 0.05 -0.07 -0.04 6.85 6.50 1xk7B1 PHE 171 H 0.05 0.52 -0.02 -0.55 8.34 8.34 1xk7B1 PHE 171 HA 0.04 0.07 0.40 -0.75 4.62 4.38 1xk7B1 PHE 171 HB2 -0.07 -0.01 0.11 -0.04 3.15 3.13 1xk7B1 PHE 171 HB3 -0.05 0.02 -0.09 -0.04 3.06 2.91 1xk7B1 PHE 171 HD2 -0.07 -0.04 -0.07 -0.04 7.28 7.05 1xk7B1 PHE 171 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.26 1xk7B1 PHE 171 HZ 0.05 0.01 -0.06 -0.04 7.32 7.28 1xk7B1 SER 172 H 0.08 0.45 -0.32 -0.55 8.46 8.13 1xk7B1 SER 172 HA 0.05 0.04 0.35 -0.75 4.49 4.18 1xk7B1 SER 172 HB2 -0.02 -0.02 0.11 -0.04 3.95 3.98 1xk7B1 SER 172 HB3 -0.01 -0.05 -0.04 -0.04 3.93 3.79 1xk7B1 GLY 173 H 0.03 0.58 -0.06 -0.55 8.43 8.43 1xk7B1 GLY 173 HA2 0.04 0.00 0.46 -0.51 4.01 4.00 1xk7B1 GLY 173 HA3 0.20 0.11 0.35 -0.51 4.01 4.16 1xk7B1 LEU 174 H 0.25 0.64 -0.15 -0.55 8.37 8.57 1xk7B1 LEU 174 HA 0.03 0.07 0.38 -0.75 4.35 4.08 1xk7B1 LEU 174 HB2 0.33 0.05 0.08 -0.04 1.64 2.06 1xk7B1 LEU 174 HB3 0.17 0.05 0.09 -0.04 1.64 1.91 1xk7B1 LEU 174 HG 0.09 -0.04 -0.11 -0.04 1.64 1.55 1xk7B1 LEU 174 HD13 -0.00 0.00 0.00 -0.04 0.93 0.89 1xk7B1 LEU 174 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.90 1xk7B1 THR 175 H 0.11 0.55 -0.21 -0.55 8.28 8.18 1xk7B1 THR 175 HA 0.06 -0.01 0.41 -0.75 4.39 4.11 1xk7B1 THR 175 HB 0.05 0.11 0.16 -0.04 4.32 4.60 1xk7B1 THR 175 HG23 0.03 -0.03 -0.06 -0.04 1.22 1.12 1xk7B1 ALA 176 H 0.03 0.49 -0.22 -0.55 8.40 8.16 1xk7B1 ALA 176 HA 0.03 -0.07 0.39 -0.75 4.34 3.93 1xk7B1 ALA 176 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 1xk7B1 THR 177 H -0.03 0.53 -0.07 -0.55 8.28 8.16 1xk7B1 THR 177 HA 0.01 0.04 0.45 -0.75 4.39 4.14 1xk7B1 THR 177 HB -0.22 0.05 0.16 -0.04 4.32 4.27 1xk7B1 THR 177 HG23 -1.04 0.00 -0.01 -0.04 1.22 0.12 1xk7B1 THR 178 H -0.01 0.60 -0.10 -0.55 8.28 8.22 1xk7B1 THR 178 HA 0.04 0.01 0.37 -0.75 4.39 4.06 1xk7B1 THR 178 HB 0.05 0.07 0.15 -0.04 4.32 4.55 1xk7B1 THR 178 HG23 0.06 -0.03 -0.03 -0.04 1.22 1.18 1xk7B1 ALA 179 H 0.05 0.74 -0.03 -0.55 8.40 8.61 1xk7B1 ALA 179 HA 0.06 -0.01 0.39 -0.75 4.34 4.03 1xk7B1 ALA 179 HB3 0.05 -0.01 0.06 -0.04 1.41 1.47 1xk7B1 ALA 180 H 0.10 0.70 -0.16 -0.55 8.40 8.49 1xk7B1 ALA 180 HA 0.10 -0.04 0.39 -0.75 4.34 4.03 1xk7B1 ALA 180 HB3 0.19 0.03 0.04 -0.04 1.41 1.63 1xk7B1 LEU 181 H 0.15 0.62 -0.13 -0.55 8.37 8.47 1xk7B1 LEU 181 HA 0.19 0.03 0.46 -0.75 4.35 4.27 1xk7B1 LEU 181 HB2 0.10 0.20 0.18 -0.04 1.64 2.08 1xk7B1 LEU 181 HB3 0.11 -0.06 -0.05 -0.04 1.64 1.60 1xk7B1 LEU 181 HG 0.15 -0.06 -0.00 -0.04 1.64 1.69 1xk7B1 LEU 181 HD13 0.34 -0.00 -0.02 -0.04 0.93 1.21 1xk7B1 LEU 181 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 1xk7B1 ALA 182 H 0.09 0.45 -0.23 -0.55 8.40 8.16 1xk7B1 ALA 182 HA 0.08 0.01 0.51 -0.75 4.34 4.18 1xk7B1 ALA 182 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 1xk7B1 ALA 183 H 0.09 0.60 -0.04 -0.55 8.40 8.52 1xk7B1 ALA 183 HA 0.08 -0.03 0.40 -0.75 4.34 4.04 1xk7B1 ALA 183 HB3 0.09 0.02 0.06 -0.04 1.41 1.54 1xk7B1 LEU 184 H 0.11 0.51 -0.29 -0.55 8.37 8.15 1xk7B1 LEU 184 HA 0.06 0.05 0.39 -0.75 4.35 4.09 1xk7B1 LEU 184 HB2 0.10 0.07 0.10 -0.04 1.64 1.87 1xk7B1 LEU 184 HB3 0.12 0.16 0.14 -0.04 1.64 2.02 1xk7B1 LEU 184 HG 0.07 -0.05 -0.16 -0.04 1.64 1.46 1xk7B1 LEU 184 HD13 0.04 -0.00 0.00 -0.04 0.93 0.93 1xk7B1 LEU 184 HD23 0.10 -0.00 -0.04 -0.04 0.89 0.91 1xk7B1 HIS 185 H 0.18 0.41 -0.27 -0.55 8.41 8.18 1xk7B1 HIS 185 HA 0.03 0.01 0.46 -0.75 4.63 4.36 1xk7B1 HIS 185 HB2 0.04 0.03 0.16 -0.04 3.26 3.45 1xk7B1 HIS 185 HB3 0.03 0.21 0.19 -0.04 3.20 3.59 1xk7B1 HIS 185 HD2 0.02 -0.01 -0.11 -0.04 6.97 6.83 1xk7B1 HIS 185 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.68 1xk7B1 LYS 186 H 0.10 0.36 -0.17 -0.55 8.42 8.16 1xk7B1 LYS 186 HA -0.05 -0.06 0.42 -0.75 4.32 3.88 1xk7B1 LYS 186 HB2 0.07 -0.04 0.13 -0.04 1.87 1.99 1xk7B1 LYS 186 HB3 0.04 0.23 0.15 -0.04 1.79 2.16 1xk7B1 LYS 186 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1xk7B1 LYS 186 HG3 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1xk7B1 LYS 186 HD2 -0.00 -0.05 0.09 -0.04 1.69 1.69 1xk7B1 LYS 186 HD3 0.05 -0.01 0.04 -0.04 1.68 1.71 1xk7B1 LYS 186 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1xk7B1 LYS 186 HE3 -0.01 0.02 0.02 -0.04 2.99 2.97 1xk7B1 VAL 187 H 0.01 0.47 -0.18 -0.55 8.24 7.99 1xk7B1 VAL 187 HA -0.03 -0.01 0.37 -0.75 4.13 3.71 1xk7B1 VAL 187 HB 0.01 0.15 0.12 -0.04 2.12 2.35 1xk7B1 VAL 187 HG13 -0.00 -0.02 -0.19 -0.04 0.97 0.72 1xk7B1 VAL 187 HG23 0.04 0.12 -0.06 -0.04 0.95 1.01 1xk7B1 ARG 188 H -0.06 0.43 -0.23 -0.55 8.46 8.04 1xk7B1 ARG 188 HA -0.04 0.02 0.30 -0.75 4.34 3.87 1xk7B1 ARG 188 HB2 -0.14 0.20 0.18 -0.04 1.90 2.10 1xk7B1 ARG 188 HB3 -0.08 -0.09 0.02 -0.04 1.80 1.61 1xk7B1 ARG 188 HG2 -0.02 -0.03 0.04 -0.04 1.67 1.62 1xk7B1 ARG 188 HG3 -0.02 0.13 0.05 -0.04 1.67 1.79 1xk7B1 ARG 188 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.12 1xk7B1 ARG 188 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 1xk7B1 GLU 189 H -0.12 0.27 -0.24 -0.55 8.60 7.97 1xk7B1 GLU 189 HA -0.06 0.09 0.71 -0.75 4.29 4.28 1xk7B1 GLU 189 HB2 -0.05 -0.06 0.01 -0.04 2.09 1.95 1xk7B1 GLU 189 HB3 -0.08 -0.07 0.08 -0.04 1.99 1.88 1xk7B1 GLU 189 HG2 -0.12 0.29 0.24 -0.04 2.34 2.71 1xk7B1 GLU 189 HG3 -0.06 -0.08 0.11 -0.04 2.34 2.27 1xk7B1 THR 190 H -0.05 0.49 0.14 -0.55 8.28 8.31 1xk7B1 THR 190 HA -0.04 0.08 0.47 -0.75 4.39 4.14 1xk7B1 THR 190 HB -0.05 -0.05 0.09 -0.04 4.32 4.27 1xk7B1 THR 190 HG23 -0.04 0.01 0.06 -0.04 1.22 1.21 1xk7B1 GLY 191 H -0.04 0.64 0.03 -0.55 8.43 8.51 1xk7B1 GLY 191 HA2 -0.03 0.10 0.29 -0.51 4.01 3.85 1xk7B1 GLY 191 HA3 -0.04 0.01 0.51 -0.51 4.01 3.98 1xk7B1 LYS 192 H -0.06 0.03 -0.22 -0.55 8.42 7.62 1xk7B1 LYS 192 HA -0.14 0.24 0.92 -0.75 4.32 4.58 1xk7B1 LYS 192 HB2 -0.11 -0.08 0.02 -0.04 1.87 1.66 1xk7B1 LYS 192 HB3 -0.21 0.01 0.01 -0.04 1.79 1.56 1xk7B1 LYS 192 HG2 -0.09 0.12 -0.44 -0.04 1.46 1.01 1xk7B1 LYS 192 HG3 -0.09 -0.08 -0.07 -0.04 1.46 1.18 1xk7B1 LYS 192 HD2 -0.11 -0.10 -0.03 -0.04 1.69 1.41 1xk7B1 LYS 192 HD3 -0.20 -0.01 -0.00 -0.04 1.68 1.43 1xk7B1 LYS 192 HE2 -0.10 0.22 -0.14 -0.04 2.99 2.93 1xk7B1 LYS 192 HE3 -0.08 -0.07 -0.04 -0.04 2.99 2.76 1xk7B1 GLY 193 H -0.26 0.51 0.28 -0.55 8.43 8.42 1xk7B1 GLY 193 HA2 0.06 0.15 0.14 -0.51 4.01 3.85 1xk7B1 GLY 193 HA3 0.10 0.16 0.06 -0.51 4.01 3.83 1xk7B1 GLU 194 H 0.39 0.58 0.34 -0.55 8.60 9.36 1xk7B1 GLU 194 HA 0.22 0.05 0.74 -0.75 4.29 4.55 1xk7B1 GLU 194 HB2 0.09 0.15 -0.22 -0.04 2.09 2.07 1xk7B1 GLU 194 HB3 0.14 -0.04 -0.01 -0.04 1.99 2.05 1xk7B1 GLU 194 HG2 0.10 -0.03 -0.04 -0.04 2.34 2.33 1xk7B1 GLU 194 HG3 0.14 -0.02 -0.22 -0.04 2.34 2.21 1xk7B1 SER 195 H 0.34 0.21 0.20 -0.55 8.46 8.66 1xk7B1 SER 195 HA 0.15 0.31 0.98 -0.75 4.49 5.17 1xk7B1 SER 195 HB2 0.17 0.02 0.01 -0.04 3.95 4.11 1xk7B1 SER 195 HB3 0.32 -0.04 0.10 -0.04 3.93 4.27 1xk7B1 ILE 196 H 0.06 0.60 0.35 -0.55 8.25 8.72 1xk7B1 ILE 196 HA 0.11 0.15 0.96 -0.75 4.18 4.64 1xk7B1 ILE 196 HB 0.03 -0.08 0.18 -0.04 1.89 1.98 1xk7B1 ILE 196 HG12 0.09 0.04 -0.25 -0.04 1.49 1.32 1xk7B1 ILE 196 HG13 0.08 0.05 -0.30 -0.04 1.21 1.00 1xk7B1 ILE 196 HG23 0.06 -0.00 -0.14 -0.04 0.93 0.80 1xk7B1 ILE 196 HD13 0.06 -0.01 -0.29 -0.04 0.88 0.60 1xk7B1 ASP 197 H 0.11 0.24 0.13 -0.55 8.40 8.33 1xk7B1 ASP 197 HA 0.13 0.16 0.81 -0.75 4.63 4.98 1xk7B1 ASP 197 HB2 0.15 0.01 0.02 -0.04 2.71 2.85 1xk7B1 ASP 197 HB3 0.13 0.06 0.22 -0.04 2.70 3.08 1xk7B1 ILE 198 H 0.06 0.74 0.25 -0.55 8.25 8.75 1xk7B1 ILE 198 HA -0.00 0.14 0.85 -0.75 4.18 4.41 1xk7B1 ILE 198 HB 0.01 -0.02 0.20 -0.04 1.89 2.03 1xk7B1 ILE 198 HG12 0.02 0.05 -0.15 -0.04 1.49 1.37 1xk7B1 ILE 198 HG13 0.03 -0.05 -0.31 -0.04 1.21 0.83 1xk7B1 ILE 198 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.85 1xk7B1 ILE 198 HD13 0.01 0.04 -0.13 -0.04 0.88 0.76 1xk7B1 ALA 199 H -0.07 0.27 0.06 -0.55 8.40 8.11 1xk7B1 ALA 199 HA -0.04 0.21 0.57 -0.75 4.34 4.32 1xk7B1 ALA 199 HB3 -0.15 0.01 -0.15 -0.04 1.41 1.08 1xk7B1 TYR 201 HA -0.00 -0.02 0.37 -0.75 4.56 4.15 1xk7B1 TYR 201 HB2 0.25 0.03 -0.02 -0.04 3.06 3.28 1xk7B1 TYR 201 HB3 -0.03 -0.03 0.16 -0.04 2.98 3.03 1xk7B1 TYR 201 HD2 -0.01 0.12 -0.02 -0.04 7.15 7.21 1xk7B1 TYR 201 HE2 0.10 0.08 -0.03 -0.04 6.85 6.95 1xk7B1 GLU 202 H -0.56 0.18 -0.94 -0.55 8.60 6.73 1xk7B1 GLU 202 HA -0.26 0.12 0.60 -0.75 4.29 4.00 1xk7B1 GLU 202 HB2 -0.32 0.01 0.14 -0.04 2.09 1.88 1xk7B1 GLU 202 HB3 -0.20 -0.02 0.03 -0.04 1.99 1.76 1xk7B1 GLU 202 HG2 -0.34 0.03 0.00 -0.04 2.34 1.99 1xk7B1 GLU 202 HG3 -1.37 -0.01 -0.09 -0.04 2.34 0.83 1xk7B1 VAL 203 H -0.14 0.41 0.15 -0.55 8.24 8.11 1xk7B1 VAL 203 HA -0.08 0.04 0.34 -0.75 4.13 3.68 1xk7B1 VAL 203 HB -0.07 0.01 -0.08 -0.04 2.12 1.94 1xk7B1 VAL 203 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 1xk7B1 VAL 203 HG23 -0.04 0.03 -0.00 -0.04 0.95 0.90 1xk7B1 LEU 205 HA 0.10 0.07 0.35 -0.75 4.35 4.12 1xk7B1 LEU 205 HB2 0.11 0.04 0.19 -0.04 1.64 1.94 1xk7B1 LEU 205 HB3 0.01 0.00 0.11 -0.04 1.64 1.72 1xk7B1 LEU 205 HG 0.10 -0.01 -0.26 -0.04 1.64 1.43 1xk7B1 LEU 205 HD13 0.19 -0.00 0.02 -0.04 0.93 1.10 1xk7B1 LEU 205 HD23 0.07 -0.04 -0.03 -0.04 0.89 0.85 1xk7B1 ARG 206 H -0.04 0.44 -0.79 -0.55 8.46 7.52 1xk7B1 ARG 206 HA 0.02 -0.02 0.26 -0.75 4.34 3.85 1xk7B1 ARG 206 HB2 -0.03 -0.02 0.10 -0.04 1.90 1.91 1xk7B1 ARG 206 HB3 -0.07 0.17 0.20 -0.04 1.80 2.06 1xk7B1 ARG 206 HG2 -0.01 -0.06 0.06 -0.04 1.67 1.61 1xk7B1 ARG 206 HG3 -0.02 -0.03 0.11 -0.04 1.67 1.69 1xk7B1 ARG 206 HD2 0.02 0.04 0.12 -0.04 3.22 3.36 1xk7B1 ARG 206 HD3 0.01 -0.02 0.04 -0.04 3.22 3.20 1xk7B1 GLY 208 HA2 0.16 -0.14 0.25 -0.51 4.01 3.76 1xk7B1 GLY 208 HA3 0.21 0.00 0.21 -0.51 4.01 3.91 1xk7B1 GLN 209 H 0.09 0.35 0.45 -0.55 8.47 8.82 1xk7B1 GLN 209 HA 0.10 0.14 0.53 -0.75 4.36 4.38 1xk7B1 GLN 209 HB2 0.07 0.07 0.16 -0.04 2.15 2.40 1xk7B1 GLN 209 HB3 0.08 -0.09 0.06 -0.04 2.02 2.02 1xk7B1 GLN 209 HG2 0.09 0.34 -0.05 -0.04 2.40 2.74 1xk7B1 GLN 209 HG3 0.10 -0.14 -0.02 -0.04 2.39 2.28 1xk7B1 GLN 209 HE21 0.32 -0.13 -0.10 -0.04 6.97 7.02 1xk7B1 GLN 209 HE22 0.16 0.58 -0.16 -0.04 7.69 8.23 1xk7B1 TYR 210 H 0.14 0.09 -0.08 -0.55 8.29 7.89 1xk7B1 TYR 210 HA -0.13 0.02 0.24 -0.75 4.56 3.93 1xk7B1 TYR 210 HB2 -0.13 -0.01 0.11 -0.04 3.06 2.99 1xk7B1 TYR 210 HB3 -0.34 -0.00 0.04 -0.04 2.98 2.64 1xk7B1 TYR 210 HD2 -1.14 0.02 -0.12 -0.04 7.15 5.88 1xk7B1 TYR 210 HE2 -0.20 -0.03 -0.02 -0.04 6.85 6.56 1xk7B1 PHE 211 H 0.19 0.09 -0.28 -0.55 8.34 7.79 1xk7B1 PHE 211 HA 0.09 0.20 0.77 -0.75 4.62 4.92 1xk7B1 PHE 211 HB2 0.08 0.05 0.07 -0.04 3.15 3.31 1xk7B1 PHE 211 HB3 0.13 0.13 0.13 -0.04 3.06 3.40 1xk7B1 PHE 211 HD2 0.20 0.04 0.00 -0.04 7.28 7.48 1xk7B1 PHE 211 HE2 0.23 -0.04 -0.02 -0.04 7.38 7.50 1xk7B1 PHE 211 HZ 0.23 -0.08 -0.02 -0.04 7.32 7.41 1xk7B1 ASP 214 HA 0.04 -0.09 0.26 -0.75 4.63 4.09 1xk7B1 ASP 214 HB2 0.14 0.37 0.32 -0.04 2.71 3.50 1xk7B1 ASP 214 HB3 0.08 -0.22 -0.01 -0.04 2.70 2.51 1xk7B1 TYR 215 H 0.09 0.46 -0.37 -0.55 8.29 7.92 1xk7B1 TYR 215 HA -0.04 0.14 0.27 -0.75 4.56 4.17 1xk7B1 TYR 215 HB2 -0.12 0.03 0.02 -0.04 3.06 2.95 1xk7B1 TYR 215 HB3 -0.38 0.03 -0.02 -0.04 2.98 2.58 1xk7B1 TYR 215 HD2 -0.38 -0.00 -0.11 -0.04 7.15 6.62 1xk7B1 TYR 215 HE2 0.03 -0.03 -0.04 -0.04 6.85 6.76 1xk7B1 PHE 216 H -0.02 0.23 -0.25 -0.55 8.34 7.75 1xk7B1 PHE 216 HA -0.08 0.05 0.30 -0.75 4.62 4.14 1xk7B1 PHE 216 HB2 0.05 0.07 -0.02 -0.04 3.15 3.21 1xk7B1 PHE 216 HB3 0.02 -0.03 0.01 -0.04 3.06 3.02 1xk7B1 PHE 216 HD2 0.11 0.02 -0.03 -0.04 7.28 7.34 1xk7B1 PHE 216 HE2 0.12 0.03 -0.05 -0.04 7.38 7.44 1xk7B1 PHE 216 HZ 0.06 0.03 -0.04 -0.04 7.32 7.33 1xk7B1 ASN 217 H 0.05 0.27 -0.71 -0.55 8.53 7.59 1xk7B1 ASN 217 HA 0.02 0.17 0.88 -0.75 4.76 5.08 1xk7B1 ASN 217 HB2 0.04 0.05 0.05 -0.04 2.88 2.99 1xk7B1 ASN 217 HB3 0.02 -0.04 0.16 -0.04 2.79 2.89 1xk7B1 ASN 217 HD21 0.12 0.00 -0.14 -0.04 7.03 6.97 1xk7B1 ASN 217 HD22 0.14 0.07 -0.13 -0.04 7.74 7.78 1xk7B1 GLY 218 H -0.07 0.34 -0.13 -0.55 8.43 8.02 1xk7B1 GLY 218 HA2 -0.05 -0.03 0.30 -0.51 4.01 3.72 1xk7B1 GLY 218 HA3 -0.02 0.05 0.38 -0.51 4.01 3.91 1xk7B1 GLY 219 H -0.01 0.51 -0.15 -0.55 8.43 8.23 1xk7B1 GLY 219 HA2 0.00 0.09 0.75 -0.51 4.01 4.34 1xk7B1 GLY 219 HA3 0.02 -0.02 0.29 -0.51 4.01 3.80 1xk7B1 GLU 220 H 0.06 0.17 0.01 -0.55 8.60 8.30 1xk7B1 GLU 220 HA 0.10 0.26 0.76 -0.75 4.29 4.66 1xk7B1 GLU 220 HB2 0.09 0.03 0.02 -0.04 2.09 2.19 1xk7B1 GLU 220 HB3 0.07 0.04 0.04 -0.04 1.99 2.09 1xk7B1 GLU 220 HG2 0.03 -0.10 -0.22 -0.04 2.34 2.01 1xk7B1 GLU 220 HG3 0.04 -0.02 -0.05 -0.04 2.34 2.28 1xk7B1 CYS 222 HA -0.12 -0.09 0.08 -0.75 4.58 3.70 1xk7B1 CYS 222 HB2 -0.89 0.02 0.10 -0.04 2.97 2.16 1xk7B1 CYS 222 HB3 -0.52 -0.07 0.18 -0.04 2.97 2.52 1xk7B1 PRO 223 HA -0.15 0.04 0.67 -0.51 4.44 4.49 1xk7B1 PRO 223 HB2 -0.20 0.20 0.06 -0.04 2.28 2.31 1xk7B1 PRO 223 HB3 -0.15 -0.08 0.14 -0.04 2.02 1.90 1xk7B1 PRO 223 HG2 -0.49 0.06 0.09 -0.04 2.03 1.65 1xk7B1 PRO 223 HG3 -0.29 -0.01 0.10 -0.04 2.03 1.79 1xk7B1 PRO 223 HD2 -0.91 0.04 0.15 -0.04 3.68 2.91 1xk7B1 PRO 223 HD3 -0.23 0.05 0.07 -0.04 3.65 3.50 1xk7B1 ARG 224 H -0.13 0.05 0.06 -0.55 8.46 7.88 1xk7B1 ARG 224 HA -0.15 0.27 0.45 -0.75 4.34 4.15 1xk7B1 ARG 224 HB2 -0.09 -0.09 -0.10 -0.04 1.90 1.57 1xk7B1 ARG 224 HB3 -0.09 0.01 -0.43 -0.04 1.80 1.25 1xk7B1 ARG 224 HG2 -0.10 0.08 -0.28 -0.04 1.67 1.34 1xk7B1 ARG 224 HG3 -0.09 -0.02 -0.04 -0.04 1.67 1.48 1xk7B1 ARG 224 HD2 -0.06 -0.09 -0.63 -0.04 3.22 2.39 1xk7B1 ARG 224 HD3 -0.06 0.19 -0.19 -0.04 3.22 3.11 1xk7B1 SER 226 HA -0.07 -0.29 0.24 -0.75 4.49 3.61 1xk7B1 SER 226 HB2 -0.07 0.04 0.13 -0.04 3.95 4.01 1xk7B1 SER 226 HB3 -0.07 0.06 0.15 -0.04 3.93 4.02 1xk7B1 LYS 227 H -0.06 0.01 0.13 -0.55 8.42 7.95 1xk7B1 LYS 227 HA -0.06 -0.03 0.33 -0.75 4.32 3.81 1xk7B1 LYS 227 HB2 -0.08 0.18 -0.10 -0.04 1.87 1.84 1xk7B1 LYS 227 HB3 -0.05 -0.00 0.18 -0.04 1.79 1.88 1xk7B1 LYS 227 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.41 1xk7B1 LYS 227 HG3 -0.04 -0.08 -0.07 -0.04 1.46 1.22 1xk7B1 LYS 227 HD2 -0.03 0.05 -0.07 -0.04 1.69 1.60 1xk7B1 LYS 227 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1xk7B1 LYS 227 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1xk7B1 LYS 227 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1xk7B1 GLY 228 H -0.08 0.12 -0.24 -0.55 8.43 7.69 1xk7B1 GLY 228 HA2 -0.07 0.01 0.26 -0.51 4.01 3.71 1xk7B1 GLY 228 HA3 -0.07 0.01 0.44 -0.51 4.01 3.88 1xk7B1 LYS 229 H -0.11 0.48 -0.39 -0.55 8.42 7.84 1xk7B1 LYS 229 HA -0.09 -0.04 0.84 -0.75 4.32 4.27 1xk7B1 LYS 229 HB2 -0.11 0.13 0.08 -0.04 1.87 1.93 1xk7B1 LYS 229 HB3 -0.08 -0.04 0.05 -0.04 1.79 1.67 1xk7B1 LYS 229 HG2 -0.59 0.00 -0.05 -0.04 1.46 0.78 1xk7B1 LYS 229 HG3 -0.28 0.12 -0.01 -0.04 1.46 1.24 1xk7B1 LYS 229 HD2 -0.13 0.01 0.01 -0.04 1.69 1.53 1xk7B1 LYS 229 HD3 -0.12 -0.13 -0.01 -0.04 1.68 1.38 1xk7B1 LYS 229 HE2 -1.01 0.03 -0.00 -0.04 2.99 1.96 1xk7B1 LYS 229 HE3 -0.26 0.00 0.02 -0.04 2.99 2.71 1xk7B1 ASP 230 H 0.02 0.61 0.31 -0.55 8.40 8.79 1xk7B1 ASP 230 HA -0.02 0.06 0.35 -0.75 4.63 4.27 1xk7B1 ASP 230 HB2 0.10 0.05 0.09 -0.04 2.71 2.91 1xk7B1 ASP 230 HB3 0.08 0.10 0.18 -0.04 2.70 3.02 1xk7B1 PRO 231 HA -0.28 0.21 0.35 -0.51 4.44 4.20 1xk7B1 PRO 231 HB2 -0.95 -0.03 0.01 -0.04 2.28 1.26 1xk7B1 PRO 231 HB3 -0.43 0.27 0.06 -0.04 2.02 1.88 1xk7B1 PRO 231 HG2 -0.48 -0.10 0.08 -0.04 2.03 1.49 1xk7B1 PRO 231 HG3 -0.48 0.11 0.08 -0.04 2.03 1.70 1xk7B1 PRO 231 HD2 -0.05 -0.03 0.21 -0.04 3.68 3.77 1xk7B1 PRO 231 HD3 -0.14 0.20 0.12 -0.04 3.65 3.80 1xk7B1 TYR 232 H -0.16 -0.05 -0.28 -0.55 8.29 7.25 1xk7B1 TYR 232 HA -0.45 0.21 0.96 -0.75 4.56 4.52 1xk7B1 TYR 232 HB2 -0.53 0.01 0.03 -0.04 3.06 2.52 1xk7B1 TYR 232 HB3 -1.27 -0.08 -0.02 -0.04 2.98 1.56 1xk7B1 TYR 232 HD2 -0.17 -0.06 0.00 -0.04 7.15 6.88 1xk7B1 TYR 232 HE2 -0.20 0.03 -0.01 -0.04 6.85 6.63 1xk7B1 TYR 233 H 0.00 0.07 -0.01 -0.55 8.29 7.81 1xk7B1 TYR 233 HA -0.03 0.18 1.14 -0.75 4.56 5.09 1xk7B1 TYR 233 HB2 0.05 -0.03 0.09 -0.04 3.06 3.13 1xk7B1 TYR 233 HB3 0.04 0.12 -0.01 -0.04 2.98 3.08 1xk7B1 TYR 233 HD2 0.08 0.05 -0.22 -0.04 7.15 7.01 1xk7B1 TYR 233 HE2 0.16 0.01 -0.10 -0.04 6.85 6.88 1xk7B1 ALA 234 H 0.14 0.44 0.32 -0.55 8.40 8.76 1xk7B1 ALA 234 HA 0.13 0.07 0.46 -0.75 4.34 4.24 1xk7B1 ALA 234 HB3 0.13 -0.02 0.06 -0.04 1.41 1.54 1xk7B1 GLY 235 H 0.25 0.15 0.14 -0.55 8.43 8.42 1xk7B1 GLY 235 HA2 0.08 0.03 0.26 -0.51 4.01 3.87 1xk7B1 GLY 235 HA3 0.06 0.05 0.40 -0.51 4.01 4.01 1xk7B1 CYS 236 H 0.22 0.27 -0.20 -0.55 8.50 8.24 1xk7B1 CYS 236 HA 0.15 0.19 1.01 -0.75 4.58 5.18 1xk7B1 CYS 236 HB2 0.16 0.09 0.10 -0.04 2.97 3.28 1xk7B1 CYS 236 HB3 0.11 -0.02 0.04 -0.04 2.97 3.06 1xk7B1 GLY 237 H 0.17 0.22 0.23 -0.55 8.43 8.49 1xk7B1 GLY 237 HA2 0.08 -0.00 0.37 -0.51 4.01 3.95 1xk7B1 GLY 237 HA3 0.05 0.17 1.05 -0.51 4.01 4.77 1xk7B1 LEU 238 H -0.04 0.55 0.10 -0.55 8.37 8.44 1xk7B1 LEU 238 HA 0.13 0.15 0.63 -0.75 4.35 4.51 1xk7B1 LEU 238 HB2 -0.01 -0.06 0.11 -0.04 1.64 1.64 1xk7B1 LEU 238 HB3 -0.06 0.10 0.14 -0.04 1.64 1.78 1xk7B1 LEU 238 HG 0.09 0.04 -0.18 -0.04 1.64 1.56 1xk7B1 LEU 238 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.84 1xk7B1 LEU 238 HD23 -0.14 0.02 -0.07 -0.04 0.89 0.66 1xk7B1 TYR 239 H 0.27 0.71 0.45 -0.55 8.29 9.17 1xk7B1 TYR 239 HA 0.11 0.16 0.78 -0.75 4.56 4.85 1xk7B1 TYR 239 HB2 0.13 -0.01 -0.06 -0.04 3.06 3.07 1xk7B1 TYR 239 HB3 0.11 0.01 -0.06 -0.04 2.98 2.99 1xk7B1 TYR 239 HD2 0.10 0.07 -0.29 -0.04 7.15 6.99 1xk7B1 TYR 239 HE2 0.08 -0.06 -0.37 -0.04 6.85 6.45 1xk7B1 LYS 240 H 0.19 0.21 0.15 -0.55 8.42 8.41 1xk7B1 LYS 240 HA -0.08 0.09 1.01 -0.75 4.32 4.59 1xk7B1 LYS 240 HB2 0.02 -0.04 0.01 -0.04 1.87 1.82 1xk7B1 LYS 240 HB3 0.03 -0.02 0.15 -0.04 1.79 1.91 1xk7B1 LYS 240 HG2 -0.09 -0.04 -0.07 -0.04 1.46 1.22 1xk7B1 LYS 240 HG3 -0.21 0.36 -0.10 -0.04 1.46 1.48 1xk7B1 LYS 240 HD2 -0.93 -0.06 -0.06 -0.04 1.69 0.60 1xk7B1 LYS 240 HD3 -0.12 -0.06 -0.03 -0.04 1.68 1.43 1xk7B1 LYS 240 HE2 -0.17 -0.08 -0.05 -0.04 2.99 2.64 1xk7B1 LYS 240 HE3 -0.13 -0.00 -0.04 -0.04 2.99 2.78 1xk7B1 CYS 241 H -0.10 0.50 0.34 -0.55 8.50 8.69 1xk7B1 CYS 241 HA -0.05 0.41 0.64 -0.75 4.58 4.83 1xk7B1 CYS 241 HB2 -0.07 -0.18 0.01 -0.04 2.97 2.69 1xk7B1 CYS 241 HB3 -0.09 0.17 0.17 -0.04 2.97 3.18 1xk7B1 ALA 242 H -0.10 0.70 0.22 -0.55 8.40 8.67 1xk7B1 ALA 242 HA -0.09 0.19 0.41 -0.75 4.34 4.10 1xk7B1 ALA 242 HB3 -0.11 -0.04 -0.17 -0.04 1.41 1.06 1xk7B1 ASP 243 H -0.09 -0.06 -0.14 -0.55 8.40 7.57 1xk7B1 ASP 243 HA -0.08 0.29 0.90 -0.75 4.63 4.99 1xk7B1 ASP 243 HB2 -0.05 0.03 0.18 -0.04 2.71 2.83 1xk7B1 ASP 243 HB3 -0.06 0.05 -0.10 -0.04 2.70 2.55 1xk7B1 GLY 244 H -0.15 0.34 -0.08 -0.55 8.43 8.00 1xk7B1 GLY 244 HA2 -0.14 0.09 0.31 -0.51 4.01 3.76 1xk7B1 GLY 244 HA3 -0.04 0.07 0.53 -0.51 4.01 4.05 1xk7B1 TYR 245 H 0.17 0.19 0.24 -0.55 8.29 8.34 1xk7B1 TYR 245 HA 0.04 0.25 1.17 -0.75 4.56 5.27 1xk7B1 TYR 245 HB2 0.02 -0.07 0.13 -0.04 3.06 3.10 1xk7B1 TYR 245 HB3 0.03 0.14 0.11 -0.04 2.98 3.22 1xk7B1 TYR 245 HD2 0.01 0.04 -0.06 -0.04 7.15 7.10 1xk7B1 TYR 245 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.74 1xk7B1 ILE 246 H 0.20 0.70 0.38 -0.55 8.25 8.99 1xk7B1 ILE 246 HA 0.13 0.11 0.93 -0.75 4.18 4.60 1xk7B1 ILE 246 HB 0.13 0.13 0.01 -0.04 1.89 2.13 1xk7B1 ILE 246 HG12 0.11 -0.06 -0.16 -0.04 1.49 1.34 1xk7B1 ILE 246 HG13 0.23 -0.02 -0.04 -0.04 1.21 1.34 1xk7B1 ILE 246 HG23 0.05 -0.05 -0.22 -0.04 0.93 0.66 1xk7B1 ILE 246 HD13 0.16 0.02 -0.19 -0.04 0.88 0.83 1xk7B1 VAL 247 H 0.12 0.55 0.20 -0.55 8.24 8.57 1xk7B1 VAL 247 HA 0.19 0.44 0.69 -0.75 4.13 4.69 1xk7B1 VAL 247 HB 0.10 0.04 0.04 -0.04 2.12 2.26 1xk7B1 VAL 247 HG13 0.07 -0.01 -0.16 -0.04 0.97 0.83 1xk7B1 VAL 247 HG23 0.08 0.01 0.00 -0.04 0.95 1.00 1xk7B1 GLU 249 HA 0.03 -0.12 0.35 -0.75 4.29 3.80 1xk7B1 GLU 249 HB2 -0.02 -0.05 0.19 -0.04 2.09 2.18 1xk7B1 GLU 249 HB3 -0.01 -0.03 -0.01 -0.04 1.99 1.90 1xk7B1 GLU 249 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.31 1xk7B1 GLU 249 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.27 1xk7B1 LEU 250 H -0.01 0.47 0.04 -0.55 8.37 8.31 1xk7B1 LEU 250 HA -0.16 0.06 0.63 -0.75 4.35 4.12 1xk7B1 LEU 250 HB2 -0.10 0.06 0.13 -0.04 1.64 1.69 1xk7B1 LEU 250 HB3 -0.00 0.04 0.21 -0.04 1.64 1.85 1xk7B1 LEU 250 HG -0.05 -0.05 -0.22 -0.04 1.64 1.28 1xk7B1 LEU 250 HD13 -0.17 0.01 -0.20 -0.04 0.93 0.53 1xk7B1 LEU 250 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.81 1xk7B1 VAL 251 H -0.10 0.43 0.24 -0.55 8.24 8.26 1xk7B1 VAL 251 HA -0.07 0.22 0.96 -0.75 4.13 4.48 1xk7B1 VAL 251 HB -0.06 0.02 0.07 -0.04 2.12 2.11 1xk7B1 VAL 251 HG13 -0.07 -0.02 -0.03 -0.04 0.97 0.81 1xk7B1 VAL 251 HG23 -0.06 -0.01 -0.35 -0.04 0.95 0.49 1xk7B1 GLY 252 H -0.08 0.71 0.29 -0.55 8.43 8.80 1xk7B1 GLY 252 HA2 -0.06 -0.03 0.45 -0.51 4.01 3.86 1xk7B1 GLY 252 HA3 -0.07 0.21 0.90 -0.51 4.01 4.55 1xk7B1 ILE 253 H -0.06 0.14 0.17 -0.55 8.25 7.95 1xk7B1 ILE 253 HA -0.10 0.41 0.34 -0.75 4.18 4.08 1xk7B1 ILE 253 HB -0.06 -0.05 0.16 -0.04 1.89 1.90 1xk7B1 ILE 253 HG12 -0.06 0.08 -0.34 -0.04 1.49 1.14 1xk7B1 ILE 253 HG13 -0.05 -0.08 0.00 -0.04 1.21 1.04 1xk7B1 ILE 253 HG23 -0.06 -0.01 -0.08 -0.04 0.93 0.73 1xk7B1 ILE 253 HD13 -0.04 0.01 0.03 -0.04 0.88 0.84 1xk7B1 THR 254 H -0.07 0.13 0.04 -0.55 8.28 7.84 1xk7B1 THR 254 HA -0.07 0.05 0.45 -0.75 4.39 4.06 1xk7B1 THR 254 HB -0.05 0.10 0.06 -0.04 4.32 4.39 1xk7B1 THR 254 HG23 -0.04 0.01 0.00 -0.04 1.22 1.15 1xk7B1 GLN 255 H -0.09 0.05 -0.38 -0.55 8.47 7.51 1xk7B1 GLN 255 HA -0.11 0.09 0.34 -0.75 4.36 3.92 1xk7B1 GLN 255 HB2 -0.11 0.05 -0.20 -0.04 2.15 1.85 1xk7B1 GLN 255 HB3 -0.15 -0.04 -0.15 -0.04 2.02 1.64 1xk7B1 GLN 255 HG2 -0.12 0.14 0.05 -0.04 2.40 2.43 1xk7B1 GLN 255 HG3 -0.10 0.22 -0.04 -0.04 2.39 2.43 1xk7B1 GLN 255 HE21 -0.05 -0.21 0.12 -0.04 6.97 6.80 1xk7B1 GLN 255 HE22 -0.06 0.47 0.23 -0.04 7.69 8.29 1xk7B1 ILE 256 H -0.15 0.57 -0.25 -0.55 8.25 7.87 1xk7B1 ILE 256 HA -0.17 0.03 0.34 -0.75 4.18 3.62 1xk7B1 ILE 256 HB -0.24 0.18 0.04 -0.04 1.89 1.83 1xk7B1 ILE 256 HG12 -0.13 -0.05 -0.17 -0.04 1.49 1.10 1xk7B1 ILE 256 HG13 -0.13 0.02 -0.25 -0.04 1.21 0.80 1xk7B1 ILE 256 HG23 -0.80 -0.03 -0.24 -0.04 0.93 -0.18 1xk7B1 ILE 256 HD13 -0.10 0.02 -0.46 -0.04 0.88 0.29 1xk7B1 GLU 257 H -0.18 0.47 -0.17 -0.55 8.60 8.18 1xk7B1 GLU 257 HA -0.20 0.00 0.36 -0.75 4.29 3.70 1xk7B1 GLU 257 HB2 -0.10 0.06 0.20 -0.04 2.09 2.21 1xk7B1 GLU 257 HB3 -0.08 -0.04 -0.01 -0.04 1.99 1.82 1xk7B1 GLU 257 HG2 -0.12 -0.04 0.03 -0.04 2.34 2.17 1xk7B1 GLU 257 HG3 -0.15 0.14 0.08 -0.04 2.34 2.37 1xk7B1 GLU 258 H -0.09 0.73 -0.09 -0.55 8.60 8.61 1xk7B1 GLU 258 HA -0.04 -0.01 0.39 -0.75 4.29 3.87 1xk7B1 GLU 258 HB2 -0.07 0.15 0.09 -0.04 2.09 2.22 1xk7B1 GLU 258 HB3 -0.05 -0.04 -0.01 -0.04 1.99 1.85 1xk7B1 GLU 258 HG2 -0.05 0.09 0.07 -0.04 2.34 2.41 1xk7B1 GLU 258 HG3 -0.03 0.01 -0.01 -0.04 2.34 2.26 1xk7B1 CYS 259 H -0.09 0.60 -0.15 -0.55 8.50 8.31 1xk7B1 CYS 259 HA -0.23 0.02 0.49 -0.75 4.58 4.10 1xk7B1 CYS 259 HB2 -0.17 0.09 0.07 -0.04 2.97 2.92 1xk7B1 CYS 259 HB3 -0.02 0.06 0.08 -0.04 2.97 3.05 1xk7B1 PHE 260 H 0.18 0.65 -0.22 -0.55 8.34 8.40 1xk7B1 PHE 260 HA -0.15 0.01 0.30 -0.75 4.62 4.03 1xk7B1 PHE 260 HB2 -0.11 0.23 0.09 -0.04 3.15 3.32 1xk7B1 PHE 260 HB3 -0.12 -0.09 -0.36 -0.04 3.06 2.44 1xk7B1 PHE 260 HD2 -0.14 0.03 -0.09 -0.04 7.28 7.04 1xk7B1 PHE 260 HE2 -0.08 -0.02 -0.11 -0.04 7.38 7.12 1xk7B1 PHE 260 HZ -0.02 -0.04 -0.11 -0.04 7.32 7.10 1xk7B1 LYS 261 H 0.02 0.49 -0.28 -0.55 8.42 8.09 1xk7B1 LYS 261 HA 0.00 -0.14 0.44 -0.75 4.32 3.87 1xk7B1 LYS 261 HB2 -0.03 0.20 0.17 -0.04 1.87 2.17 1xk7B1 LYS 261 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 1xk7B1 LYS 261 HG2 0.01 -0.10 0.04 -0.04 1.46 1.37 1xk7B1 LYS 261 HG3 0.01 0.14 0.07 -0.04 1.46 1.64 1xk7B1 LYS 261 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 1xk7B1 LYS 261 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 1xk7B1 LYS 261 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1xk7B1 LYS 261 HE3 -0.03 0.05 -0.15 -0.04 2.99 2.82 1xk7B1 ASP 262 H -0.16 0.48 -0.19 -0.55 8.40 7.99 1xk7B1 ASP 262 HA -0.09 -0.01 0.42 -0.75 4.63 4.20 1xk7B1 ASP 262 HB2 -0.62 0.17 0.18 -0.04 2.71 2.40 1xk7B1 ASP 262 HB3 -1.02 -0.05 -0.02 -0.04 2.70 1.57 1xk7B1 ILE 263 H -0.27 0.38 -0.29 -0.55 8.25 7.52 1xk7B1 ILE 263 HA -0.12 0.13 0.48 -0.75 4.18 3.91 1xk7B1 ILE 263 HB -0.08 0.04 -0.09 -0.04 1.89 1.72 1xk7B1 ILE 263 HG12 -0.25 0.16 0.02 -0.04 1.49 1.38 1xk7B1 ILE 263 HG13 -0.24 -0.05 -0.29 -0.04 1.21 0.59 1xk7B1 ILE 263 HG23 -0.53 0.03 -0.07 -0.04 0.93 0.32 1xk7B1 ILE 263 HD13 -0.31 -0.04 -0.15 -0.04 0.88 0.34 1xk7B1 GLY 264 H -0.06 0.25 -0.33 -0.55 8.43 7.74 1xk7B1 GLY 264 HA2 0.02 0.00 0.27 -0.51 4.01 3.80 1xk7B1 GLY 264 HA3 0.02 0.13 0.59 -0.51 4.01 4.24 1xk7B1 LEU 265 H -0.08 0.82 0.13 -0.55 8.37 8.69 1xk7B1 LEU 265 HA -0.19 0.17 0.85 -0.75 4.35 4.42 1xk7B1 LEU 265 HB2 -0.43 0.08 -0.10 -0.04 1.64 1.15 1xk7B1 LEU 265 HB3 -0.62 -0.06 0.09 -0.04 1.64 1.00 1xk7B1 LEU 265 HG -0.47 -0.09 -0.02 -0.04 1.64 1.02 1xk7B1 LEU 265 HD13 -0.08 0.03 -0.12 -0.04 0.93 0.71 1xk7B1 LEU 265 HD23 -0.49 0.01 -0.17 -0.04 0.89 0.20 1xk7B1 ALA 266 H 0.05 0.20 -0.13 -0.55 8.40 7.97 1xk7B1 ALA 266 HA 0.06 0.09 0.26 -0.75 4.34 4.00 1xk7B1 ALA 266 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1xk7B1 HIS 267 H 0.17 0.10 -0.31 -0.55 8.41 7.82 1xk7B1 HIS 267 HA -0.01 0.12 0.37 -0.75 4.63 4.36 1xk7B1 HIS 267 HB2 -0.03 0.02 0.02 -0.04 3.26 3.24 1xk7B1 HIS 267 HB3 -0.02 -0.01 0.03 -0.04 3.20 3.16 1xk7B1 HIS 267 HD2 -0.07 -0.01 -0.16 -0.04 6.97 6.68 1xk7B1 HIS 267 HE1 -0.07 0.20 0.09 -0.04 7.75 7.92 1xk7B1 LEU 268 H -0.43 0.36 -0.44 -0.55 8.37 7.31 1xk7B1 LEU 268 HA -0.25 0.04 0.49 -0.75 4.35 3.88 1xk7B1 LEU 268 HB2 -0.08 0.22 0.04 -0.04 1.64 1.78 1xk7B1 LEU 268 HB3 -0.17 -0.08 0.04 -0.04 1.64 1.39 1xk7B1 LEU 268 HG -0.78 -0.00 -0.01 -0.04 1.64 0.81 1xk7B1 LEU 268 HD13 -0.49 -0.01 -0.03 -0.04 0.93 0.35 1xk7B1 LEU 268 HD23 -0.94 -0.02 -0.08 -0.04 0.89 -0.19 1xk7B1 LEU 269 H -0.02 0.37 -0.36 -0.55 8.37 7.81 1xk7B1 LEU 269 HA -0.06 0.08 0.53 -0.75 4.35 4.14 1xk7B1 LEU 269 HB2 -0.02 0.12 0.15 -0.04 1.64 1.85 1xk7B1 LEU 269 HB3 -0.07 -0.07 0.01 -0.04 1.64 1.47 1xk7B1 LEU 269 HG 0.05 0.00 0.01 -0.04 1.64 1.67 1xk7B1 LEU 269 HD13 -0.03 0.02 0.08 -0.04 0.93 0.96 1xk7B1 LEU 269 HD23 -0.36 0.01 -0.11 -0.04 0.89 0.38 1xk7B1 GLY 270 H -0.03 0.49 0.23 -0.55 8.43 8.58 1xk7B1 GLY 270 HA2 -0.01 -0.16 0.34 -0.51 4.01 3.67 1xk7B1 GLY 270 HA3 -0.01 0.10 0.64 -0.51 4.01 4.23 1xk7B1 THR 271 H 0.02 0.31 -0.24 -0.55 8.28 7.82 1xk7B1 THR 271 HA 0.05 0.13 0.45 -0.75 4.39 4.26 1xk7B1 THR 271 HB 0.14 -0.11 0.12 -0.04 4.32 4.43 1xk7B1 THR 271 HG23 0.04 0.02 -0.06 -0.04 1.22 1.18 1xk7B1 PRO 272 HA 0.03 0.11 0.50 -0.51 4.44 4.57 1xk7B1 PRO 272 HB2 0.03 0.01 0.00 -0.04 2.28 2.29 1xk7B1 PRO 272 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1xk7B1 PRO 272 HG2 0.04 0.03 0.08 -0.04 2.03 2.14 1xk7B1 PRO 272 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 1xk7B1 PRO 272 HD2 0.08 0.05 0.20 -0.04 3.68 3.98 1xk7B1 PRO 272 HD3 0.05 0.18 0.19 -0.04 3.65 4.02 1xk7B1 GLU 273 H 0.11 0.04 -0.22 -0.55 8.60 7.99 1xk7B1 GLU 273 HA 0.05 0.13 0.48 -0.75 4.29 4.19 1xk7B1 GLU 273 HB2 0.33 -0.03 0.07 -0.04 2.09 2.42 1xk7B1 GLU 273 HB3 0.17 -0.04 -0.01 -0.04 1.99 2.07 1xk7B1 GLU 273 HG2 -0.25 -0.03 0.05 -0.04 2.34 2.07 1xk7B1 GLU 273 HG3 -0.03 0.07 0.04 -0.04 2.34 2.38 1xk7B1 ILE 274 H 0.12 0.02 -0.26 -0.55 8.25 7.58 1xk7B1 ILE 274 HA 0.04 0.20 0.78 -0.75 4.18 4.45 1xk7B1 ILE 274 HB 0.05 0.16 0.17 -0.04 1.89 2.23 1xk7B1 ILE 274 HG12 0.15 0.01 -0.11 -0.04 1.49 1.50 1xk7B1 ILE 274 HG13 0.20 -0.08 -0.59 -0.04 1.21 0.70 1xk7B1 ILE 274 HG23 -0.11 -0.01 -0.08 -0.04 0.93 0.68 1xk7B1 ILE 274 HD13 0.29 -0.01 -0.09 -0.04 0.88 1.02 1xk7B1 PRO 275 HA -0.00 0.13 0.31 -0.51 4.44 4.37 1xk7B1 PRO 275 HB2 -0.01 0.04 -0.12 -0.04 2.28 2.15 1xk7B1 PRO 275 HB3 0.00 -0.00 0.05 -0.04 2.02 2.03 1xk7B1 PRO 275 HG2 0.01 -0.01 -0.02 -0.04 2.03 1.97 1xk7B1 PRO 275 HG3 0.02 0.18 -0.05 -0.04 2.03 2.14 1xk7B1 PRO 275 HD2 0.01 -0.00 0.03 -0.04 3.68 3.67 1xk7B1 PRO 275 HD3 0.03 0.30 -0.57 -0.04 3.65 3.37 1xk7B1 GLU 276 H -0.02 0.15 0.14 -0.55 8.60 8.33 1xk7B1 GLU 276 HA -0.05 0.01 0.56 -0.75 4.29 4.06 1xk7B1 GLU 276 HB2 -0.02 0.03 0.16 -0.04 2.09 2.22 1xk7B1 GLU 276 HB3 -0.02 0.01 0.10 -0.04 1.99 2.05 1xk7B1 GLU 276 HG2 -0.04 -0.03 -0.00 -0.04 2.34 2.23 1xk7B1 GLU 276 HG3 -0.03 0.02 0.04 -0.04 2.34 2.32 1xk7B1 GLY 277 H -0.06 0.13 0.18 -0.55 8.43 8.14 1xk7B1 GLY 277 HA2 -0.04 -0.04 0.29 -0.51 4.01 3.70 1xk7B1 GLY 277 HA3 -0.03 0.15 0.62 -0.51 4.01 4.24 1xk7B1 THR 278 H -0.06 0.31 -0.12 -0.55 8.28 7.86 1xk7B1 THR 278 HA -0.03 0.02 0.46 -0.75 4.39 4.09 1xk7B1 THR 278 HB -0.11 -0.04 0.03 -0.04 4.32 4.16 1xk7B1 THR 278 HG23 -0.02 -0.03 -0.15 -0.04 1.22 0.98 1xk7B1 GLN 279 H -0.03 0.14 0.22 -0.55 8.47 8.25 1xk7B1 GLN 279 HA -0.07 0.04 0.57 -0.75 4.36 4.15 1xk7B1 GLN 279 HB2 -0.04 0.06 0.14 -0.04 2.15 2.27 1xk7B1 GLN 279 HB3 -0.05 0.02 0.02 -0.04 2.02 1.96 1xk7B1 GLN 279 HG2 -0.05 -0.11 0.09 -0.04 2.40 2.29 1xk7B1 GLN 279 HG3 -0.05 0.05 -0.08 -0.04 2.39 2.27 1xk7B1 GLN 279 HE21 -0.03 0.01 0.03 -0.04 6.97 6.94 1xk7B1 GLN 279 HE22 -0.03 -0.05 0.03 -0.04 7.69 7.60 1xk7B1 LEU 280 H -0.02 0.15 0.06 -0.55 8.37 8.01 1xk7B1 LEU 280 HA -0.03 0.25 0.73 -0.75 4.35 4.55 1xk7B1 LEU 280 HB2 -0.10 -0.05 -0.32 -0.04 1.64 1.13 1xk7B1 LEU 280 HB3 -0.02 -0.04 -0.05 -0.04 1.64 1.49 1xk7B1 LEU 280 HG -0.31 -0.00 -0.14 -0.04 1.64 1.15 1xk7B1 LEU 280 HD13 -0.17 0.04 0.05 -0.04 0.93 0.81 1xk7B1 LEU 280 HD23 -0.60 -0.01 -0.08 -0.04 0.89 0.17 1xk7B1 ILE 281 H 0.10 0.35 0.09 -0.55 8.25 8.24 1xk7B1 ILE 281 HA 0.15 0.16 0.89 -0.75 4.18 4.63 1xk7B1 ILE 281 HB 0.16 0.03 0.13 -0.04 1.89 2.17 1xk7B1 ILE 281 HG12 0.04 -0.04 -0.21 -0.04 1.49 1.24 1xk7B1 ILE 281 HG13 0.19 0.03 -0.10 -0.04 1.21 1.28 1xk7B1 ILE 281 HG23 0.18 -0.00 -0.20 -0.04 0.93 0.86 1xk7B1 ILE 281 HD13 0.03 0.01 -0.15 -0.04 0.88 0.74 1xk7B1 HIS 282 H 0.27 0.23 0.12 -0.55 8.41 8.48 1xk7B1 HIS 282 HA 0.05 0.24 0.83 -0.75 4.63 4.99 1xk7B1 HIS 282 HB2 0.15 0.05 0.12 -0.04 3.26 3.54 1xk7B1 HIS 282 HB3 0.05 -0.08 0.22 -0.04 3.20 3.35 1xk7B1 HIS 282 HD2 -0.14 0.02 -0.01 -0.04 6.97 6.80 1xk7B1 HIS 282 HE1 0.03 0.07 0.05 -0.04 7.75 7.87 1xk7B1 ARG 283 H -0.14 0.75 0.41 -0.55 8.46 8.92 1xk7B1 ARG 283 HA 0.09 -0.05 0.21 -0.75 4.34 3.83 1xk7B1 ARG 283 HB2 -0.01 -0.02 -0.10 -0.04 1.90 1.74 1xk7B1 ARG 283 HB3 -0.03 0.12 -0.11 -0.04 1.80 1.75 1xk7B1 ARG 283 HG2 0.04 -0.06 -0.10 -0.04 1.67 1.51 1xk7B1 ARG 283 HG3 0.06 -0.07 -0.06 -0.04 1.67 1.56 1xk7B1 ARG 283 HD2 -0.01 0.10 -0.16 -0.04 3.22 3.11 1xk7B1 ARG 283 HD3 0.02 -0.06 -0.17 -0.04 3.22 2.98 1xk7B1 ILE 284 H 0.17 0.11 -0.08 -0.55 8.25 7.90 1xk7B1 ILE 284 HA 0.07 0.14 0.55 -0.75 4.18 4.19 1xk7B1 ILE 284 HB 0.31 -0.06 0.07 -0.04 1.89 2.17 1xk7B1 ILE 284 HG12 0.07 -0.04 0.13 -0.04 1.49 1.61 1xk7B1 ILE 284 HG13 0.15 0.06 0.06 -0.04 1.21 1.44 1xk7B1 ILE 284 HG23 0.07 0.00 -0.03 -0.04 0.93 0.93 1xk7B1 ILE 284 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.81 1xk7B1 GLU 285 H 0.37 -0.01 -0.10 -0.55 8.60 8.32 1xk7B1 GLU 285 HA -0.03 0.06 0.41 -0.75 4.29 3.98 1xk7B1 GLU 285 HB2 -0.34 -0.02 0.10 -0.04 2.09 1.79 1xk7B1 GLU 285 HB3 -0.07 -0.03 0.14 -0.04 1.99 1.99 1xk7B1 GLU 285 HG2 -0.05 -0.01 -0.02 -0.04 2.34 2.22 1xk7B1 GLU 285 HG3 -0.04 0.02 -0.04 -0.04 2.34 2.24 1xk7B1 CYS 286 H 0.12 0.53 -0.10 -0.55 8.50 8.51 1xk7B1 CYS 286 HA 0.04 0.13 0.56 -0.75 4.58 4.54 1xk7B1 CYS 286 HB2 0.12 0.00 0.11 -0.04 2.97 3.16 1xk7B1 CYS 286 HB3 0.13 0.04 0.05 -0.04 2.97 3.15 1xk7B1 PRO 287 HA -0.07 0.17 0.45 -0.51 4.44 4.49 1xk7B1 PRO 287 HB2 -0.50 -0.04 0.01 -0.04 2.28 1.70 1xk7B1 PRO 287 HB3 -0.19 0.03 0.12 -0.04 2.02 1.94 1xk7B1 PRO 287 HG2 -0.16 -0.03 0.11 -0.04 2.03 1.91 1xk7B1 PRO 287 HG3 -0.09 0.13 0.14 -0.04 2.03 2.16 1xk7B1 PRO 287 HD2 -0.08 -0.02 0.23 -0.04 3.68 3.78 1xk7B1 PRO 287 HD3 -0.03 0.36 0.39 -0.04 3.65 4.33 1xk7B1 TYR 288 H 0.02 0.10 -0.33 -0.55 8.29 7.53 1xk7B1 TYR 288 HA 0.02 0.14 0.62 -0.75 4.56 4.58 1xk7B1 TYR 288 HB2 0.06 0.04 -0.04 -0.04 3.06 3.07 1xk7B1 TYR 288 HB3 0.01 -0.03 0.07 -0.04 2.98 2.99 1xk7B1 TYR 288 HD2 0.03 0.00 -0.03 -0.04 7.15 7.11 1xk7B1 TYR 288 HE2 0.04 -0.03 -0.02 -0.04 6.85 6.80 1xk7B1 GLY 289 H 0.09 0.54 -0.43 -0.55 8.43 8.09 1xk7B1 GLY 289 HA2 0.11 -0.08 0.31 -0.51 4.01 3.84 1xk7B1 GLY 289 HA3 0.08 0.40 0.36 -0.51 4.01 4.34 1xk7B1 PRO 290 HA 0.04 0.06 0.47 -0.51 4.44 4.50 1xk7B1 PRO 290 HB2 0.04 0.01 -0.02 -0.04 2.28 2.26 1xk7B1 PRO 290 HB3 0.02 0.02 0.06 -0.04 2.02 2.09 1xk7B1 PRO 290 HG2 0.02 0.07 0.06 -0.04 2.03 2.13 1xk7B1 PRO 290 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 1xk7B1 PRO 290 HD2 0.04 0.20 -0.07 -0.04 3.68 3.81 1xk7B1 PRO 290 HD3 0.04 0.34 0.13 -0.04 3.65 4.12 1xk7B1 LEU 291 H 0.08 0.21 -0.35 -0.55 8.37 7.76 1xk7B1 LEU 291 HA 0.03 0.04 0.50 -0.75 4.35 4.17 1xk7B1 LEU 291 HB2 0.11 -0.01 0.08 -0.04 1.64 1.78 1xk7B1 LEU 291 HB3 0.12 0.13 0.12 -0.04 1.64 1.96 1xk7B1 LEU 291 HG -0.05 0.01 -0.22 -0.04 1.64 1.34 1xk7B1 LEU 291 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 1xk7B1 LEU 291 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 1xk7B1 VAL 292 H 0.02 0.63 -0.06 -0.55 8.24 8.28 1xk7B1 VAL 292 HA -0.21 0.01 0.41 -0.75 4.13 3.58 1xk7B1 VAL 292 HB 0.05 0.20 0.16 -0.04 2.12 2.48 1xk7B1 VAL 292 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.74 1xk7B1 VAL 292 HG23 -0.07 0.04 -0.06 -0.04 0.95 0.82 1xk7B1 GLU 293 H 0.05 0.49 -0.10 -0.55 8.60 8.50 1xk7B1 GLU 293 HA 0.14 -0.01 0.41 -0.75 4.29 4.07 1xk7B1 GLU 293 HB2 0.06 0.13 0.14 -0.04 2.09 2.37 1xk7B1 GLU 293 HB3 0.09 -0.00 0.01 -0.04 1.99 2.04 1xk7B1 GLU 293 HG2 0.08 0.11 0.04 -0.04 2.34 2.53 1xk7B1 GLU 293 HG3 0.05 0.06 -0.01 -0.04 2.34 2.39 1xk7B1 GLU 294 H 0.04 0.48 -0.20 -0.55 8.60 8.37 1xk7B1 GLU 294 HA 0.05 0.00 0.41 -0.75 4.29 4.00 1xk7B1 GLU 294 HB2 0.03 0.04 0.14 -0.04 2.09 2.27 1xk7B1 GLU 294 HB3 0.02 0.13 0.21 -0.04 1.99 2.30 1xk7B1 GLU 294 HG2 0.04 -0.01 -0.17 -0.04 2.34 2.16 1xk7B1 GLU 294 HG3 0.03 -0.04 0.03 -0.04 2.34 2.33 1xk7B1 LYS 295 H -0.00 0.55 -0.12 -0.55 8.42 8.30 1xk7B1 LYS 295 HA 0.05 0.02 0.49 -0.75 4.32 4.12 1xk7B1 LYS 295 HB2 -0.11 0.03 0.10 -0.04 1.87 1.85 1xk7B1 LYS 295 HB3 -0.05 0.15 0.03 -0.04 1.79 1.87 1xk7B1 LYS 295 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.37 1xk7B1 LYS 295 HG3 -0.08 -0.06 -0.06 -0.04 1.46 1.22 1xk7B1 LYS 295 HD2 -0.01 0.23 0.06 -0.04 1.69 1.93 1xk7B1 LYS 295 HD3 0.03 -0.06 0.05 -0.04 1.68 1.66 1xk7B1 LYS 295 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 1xk7B1 LYS 295 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1xk7B1 LEU 296 H 0.02 0.67 -0.06 -0.55 8.37 8.45 1xk7B1 LEU 296 HA 0.07 0.01 0.48 -0.75 4.35 4.16 1xk7B1 LEU 296 HB2 0.04 0.25 0.13 -0.04 1.64 2.03 1xk7B1 LEU 296 HB3 0.11 0.02 -0.02 -0.04 1.64 1.71 1xk7B1 LEU 296 HG -0.06 -0.01 -0.04 -0.04 1.64 1.48 1xk7B1 LEU 296 HD13 -0.25 -0.00 -0.06 -0.04 0.93 0.58 1xk7B1 LEU 296 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1xk7B1 ASP 297 H 0.15 0.72 -0.08 -0.55 8.40 8.64 1xk7B1 ASP 297 HA 0.23 -0.01 0.42 -0.75 4.63 4.52 1xk7B1 ASP 297 HB2 0.11 0.16 0.20 -0.04 2.71 3.13 1xk7B1 ASP 297 HB3 0.10 -0.06 -0.00 -0.04 2.70 2.70 1xk7B1 ALA 298 H 0.11 0.43 -0.21 -0.55 8.40 8.19 1xk7B1 ALA 298 HA 0.07 -0.01 0.38 -0.75 4.34 4.03 1xk7B1 ALA 298 HB3 0.09 0.03 0.12 -0.04 1.41 1.60 1xk7B1 TRP 299 H 0.30 0.51 -0.15 -0.55 7.97 8.08 1xk7B1 TRP 299 HA 0.09 0.01 0.43 -0.75 4.62 4.40 1xk7B1 TRP 299 HB2 0.01 0.09 0.13 -0.04 3.23 3.43 1xk7B1 TRP 299 HB3 -0.00 0.06 0.14 -0.04 3.23 3.39 1xk7B1 TRP 299 HD1 0.07 0.05 -0.01 -0.04 7.22 7.29 1xk7B1 TRP 299 HE1 -0.02 -0.02 -0.03 -0.04 10.20 10.09 1xk7B1 TRP 299 HE3 -0.09 0.08 -0.18 -0.04 7.59 7.36 1xk7B1 TRP 299 HZ2 -0.31 -0.03 -0.06 -0.04 7.44 7.01 1xk7B1 TRP 299 HZ3 -0.41 -0.00 -0.10 -0.04 7.13 6.57 1xk7B1 TRP 299 HH2 -0.36 -0.03 -0.06 -0.04 7.19 6.70 1xk7B1 LEU 300 H 0.29 0.62 -0.05 -0.55 8.37 8.68 1xk7B1 LEU 300 HA -0.17 -0.06 0.41 -0.75 4.35 3.78 1xk7B1 LEU 300 HB2 0.16 0.15 0.11 -0.04 1.64 2.01 1xk7B1 LEU 300 HB3 0.07 -0.08 -0.09 -0.04 1.64 1.50 1xk7B1 LEU 300 HG 0.40 0.07 0.03 -0.04 1.64 2.09 1xk7B1 LEU 300 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.71 1xk7B1 LEU 300 HD23 0.16 -0.03 -0.10 -0.04 0.89 0.87 1xk7B1 ALA 301 H 0.05 0.46 -0.27 -0.55 8.40 8.09 1xk7B1 ALA 301 HA -0.04 0.04 0.26 -0.75 4.34 3.85 1xk7B1 ALA 301 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 1xk7B1 THR 302 H -0.10 0.39 -0.36 -0.55 8.28 7.66 1xk7B1 THR 302 HA -0.16 0.10 0.71 -0.75 4.39 4.28 1xk7B1 THR 302 HB -0.25 -0.11 0.16 -0.04 4.32 4.08 1xk7B1 THR 302 HG23 -0.07 0.06 0.01 -0.04 1.22 1.18 1xk7B1 HIS 303 H -0.17 0.45 -0.24 -0.55 8.41 7.90 1xk7B1 HIS 303 HA -0.28 0.11 0.98 -0.75 4.63 4.69 1xk7B1 HIS 303 HB2 -0.67 0.10 0.08 -0.04 3.26 2.73 1xk7B1 HIS 303 HB3 -0.45 -0.11 -0.02 -0.04 3.20 2.58 1xk7B1 HIS 303 HD2 -0.32 -0.10 -0.04 -0.04 6.97 6.46 1xk7B1 HIS 303 HE1 -0.81 0.01 -0.03 -0.04 7.75 6.88 1xk7B1 THR 304 H -0.11 0.12 0.17 -0.55 8.28 7.91 1xk7B1 THR 304 HA -0.09 0.07 0.65 -0.75 4.39 4.27 1xk7B1 THR 304 HB -0.06 -0.02 0.15 -0.04 4.32 4.35 1xk7B1 THR 304 HG23 -0.09 0.06 0.05 -0.04 1.22 1.20 1xk7B1 ILE 305 H -0.06 0.17 0.11 -0.55 8.25 7.92 1xk7B1 ILE 305 HA -0.06 0.16 0.35 -0.75 4.18 3.88 1xk7B1 ILE 305 HB -0.02 -0.04 0.07 -0.04 1.89 1.86 1xk7B1 ILE 305 HG12 -0.04 -0.13 -0.05 -0.04 1.49 1.22 1xk7B1 ILE 305 HG13 -0.01 0.10 -0.08 -0.04 1.21 1.18 1xk7B1 ILE 305 HG23 0.00 0.03 -0.13 -0.04 0.93 0.79 1xk7B1 ILE 305 HD13 -0.01 0.01 -0.31 -0.04 0.88 0.53 1xk7B1 ALA 306 H -0.04 0.09 -0.15 -0.55 8.40 7.75 1xk7B1 ALA 306 HA -0.02 0.12 0.34 -0.75 4.34 4.02 1xk7B1 ALA 306 HB3 -0.02 0.03 0.04 -0.04 1.41 1.41 1xk7B1 GLU 307 H -0.06 0.05 -0.31 -0.55 8.60 7.73 1xk7B1 GLU 307 HA -0.02 0.08 0.44 -0.75 4.29 4.04 1xk7B1 GLU 307 HB2 -0.06 0.01 0.14 -0.04 2.09 2.14 1xk7B1 GLU 307 HB3 0.01 0.09 0.00 -0.04 1.99 2.05 1xk7B1 GLU 307 HG2 -0.01 0.06 0.04 -0.04 2.34 2.39 1xk7B1 GLU 307 HG3 -0.03 -0.08 0.02 -0.04 2.34 2.20 1xk7B1 VAL 308 H -0.14 0.50 -0.18 -0.55 8.24 7.87 1xk7B1 VAL 308 HA -0.32 0.06 0.41 -0.75 4.13 3.53 1xk7B1 VAL 308 HB -0.19 0.03 0.06 -0.04 2.12 1.98 1xk7B1 VAL 308 HG13 -0.63 0.01 -0.20 -0.04 0.97 0.11 1xk7B1 VAL 308 HG23 -0.32 0.04 -0.11 -0.04 0.95 0.52 1xk7B1 LYS 309 H -0.09 0.67 -0.07 -0.55 8.42 8.38 1xk7B1 LYS 309 HA 0.02 0.07 0.36 -0.75 4.32 4.03 1xk7B1 LYS 309 HB2 -0.01 0.03 0.12 -0.04 1.87 1.97 1xk7B1 LYS 309 HB3 0.02 -0.01 -0.06 -0.04 1.79 1.70 1xk7B1 LYS 309 HG2 0.05 0.04 -0.07 -0.04 1.46 1.44 1xk7B1 LYS 309 HG3 0.00 0.03 -0.05 -0.04 1.46 1.40 1xk7B1 LYS 309 HD2 0.03 -0.10 -0.07 -0.04 1.69 1.50 1xk7B1 LYS 309 HD3 0.01 -0.06 -0.15 -0.04 1.68 1.44 1xk7B1 LYS 309 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.92 1xk7B1 LYS 309 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 1xk7B1 GLU 310 H -0.02 0.43 -0.31 -0.55 8.60 8.16 1xk7B1 GLU 310 HA 0.04 0.02 0.43 -0.75 4.29 4.03 1xk7B1 GLU 310 HB2 0.01 0.07 0.14 -0.04 2.09 2.27 1xk7B1 GLU 310 HB3 0.02 0.10 0.17 -0.04 1.99 2.23 1xk7B1 GLU 310 HG2 0.04 0.00 -0.15 -0.04 2.34 2.19 1xk7B1 GLU 310 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 1xk7B1 ARG 311 H 0.02 0.52 -0.09 -0.55 8.46 8.36 1xk7B1 ARG 311 HA 0.11 0.01 0.44 -0.75 4.34 4.15 1xk7B1 ARG 311 HB2 0.15 0.01 0.12 -0.04 1.90 2.14 1xk7B1 ARG 311 HB3 0.14 0.11 0.12 -0.04 1.80 2.13 1xk7B1 ARG 311 HG2 0.29 0.01 -0.04 -0.04 1.67 1.89 1xk7B1 ARG 311 HG3 0.25 0.00 -0.18 -0.04 1.67 1.70 1xk7B1 ARG 311 HD2 0.11 -0.05 0.08 -0.04 3.22 3.33 1xk7B1 ARG 311 HD3 0.14 -0.01 0.01 -0.04 3.22 3.32 1xk7B1 PHE 312 H 0.15 0.58 -0.20 -0.55 8.34 8.32 1xk7B1 PHE 312 HA 0.01 -0.00 0.38 -0.75 4.62 4.26 1xk7B1 PHE 312 HB2 0.05 0.05 0.06 -0.04 3.15 3.26 1xk7B1 PHE 312 HB3 0.02 0.25 0.02 -0.04 3.06 3.31 1xk7B1 PHE 312 HD2 0.03 -0.04 -0.27 -0.04 7.28 6.97 1xk7B1 PHE 312 HE2 -0.08 -0.01 -0.15 -0.04 7.38 7.09 1xk7B1 PHE 312 HZ 0.01 -0.02 -0.11 -0.04 7.32 7.16 1xk7B1 ALA 313 H 0.14 0.43 -0.28 -0.55 8.40 8.15 1xk7B1 ALA 313 HA 0.07 0.06 0.62 -0.75 4.34 4.34 1xk7B1 ALA 313 HB3 0.06 0.03 0.11 -0.04 1.41 1.57 1xk7B1 GLU 314 H 0.09 0.37 -0.19 -0.55 8.60 8.33 1xk7B1 GLU 314 HA 0.04 0.02 0.48 -0.75 4.29 4.07 1xk7B1 GLU 314 HB2 0.07 0.19 0.16 -0.04 2.09 2.47 1xk7B1 GLU 314 HB3 0.04 -0.07 0.03 -0.04 1.99 1.95 1xk7B1 GLU 314 HG2 0.04 -0.07 0.04 -0.04 2.34 2.31 1xk7B1 GLU 314 HG3 0.05 0.19 0.10 -0.04 2.34 2.64 1xk7B1 LEU 315 H 0.08 0.28 -0.31 -0.55 8.37 7.87 1xk7B1 LEU 315 HA -0.01 0.09 0.55 -0.75 4.35 4.22 1xk7B1 LEU 315 HB2 -0.00 0.04 0.01 -0.04 1.64 1.64 1xk7B1 LEU 315 HB3 -0.06 -0.07 0.03 -0.04 1.64 1.50 1xk7B1 LEU 315 HG 0.07 0.21 -0.03 -0.04 1.64 1.86 1xk7B1 LEU 315 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.71 1xk7B1 LEU 315 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 1xk7B1 ASN 316 H 0.02 0.21 -0.54 -0.55 8.53 7.68 1xk7B1 ASN 316 HA 0.00 0.04 0.30 -0.75 4.76 4.35 1xk7B1 ASN 316 HB2 -0.01 -0.00 -0.10 -0.04 2.88 2.72 1xk7B1 ASN 316 HB3 -0.03 0.07 0.15 -0.04 2.79 2.94 1xk7B1 ASN 316 HD21 -0.02 -0.05 0.05 -0.04 7.03 6.98 1xk7B1 ASN 316 HD22 -0.02 -0.04 0.06 -0.04 7.74 7.70 1xk7B1 ILE 317 H -0.03 0.62 0.04 -0.55 8.25 8.33 1xk7B1 ILE 317 HA -0.14 0.16 0.90 -0.75 4.18 4.35 1xk7B1 ILE 317 HB -0.53 -0.12 0.09 -0.04 1.89 1.29 1xk7B1 ILE 317 HG12 -0.31 0.02 -0.01 -0.04 1.49 1.15 1xk7B1 ILE 317 HG13 -0.22 0.04 -0.34 -0.04 1.21 0.65 1xk7B1 ILE 317 HG23 -0.58 0.07 -0.23 -0.04 0.93 0.14 1xk7B1 ILE 317 HD13 -0.56 -0.02 -0.08 -0.04 0.88 0.19 1xk7B1 ALA 318 H -0.05 0.19 0.15 -0.55 8.40 8.15 1xk7B1 ALA 318 HA 0.03 -0.02 0.45 -0.75 4.34 4.05 1xk7B1 ALA 318 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1xk7B1 CYS 319 H 0.08 0.19 0.26 -0.55 8.50 8.49 1xk7B1 CYS 319 HA 0.11 0.22 0.61 -0.75 4.58 4.76 1xk7B1 CYS 319 HB2 0.21 0.01 0.08 -0.04 2.97 3.23 1xk7B1 CYS 319 HB3 0.29 0.18 -0.25 -0.04 2.97 3.15 1xk7B1 ALA 320 H 0.11 0.53 0.23 -0.55 8.40 8.73 1xk7B1 ALA 320 HA 0.07 0.04 0.54 -0.75 4.34 4.24 1xk7B1 ALA 320 HB3 0.06 0.03 -0.01 -0.04 1.41 1.46 1xk7B1 LYS 321 H 0.06 0.10 0.12 -0.55 8.42 8.14 1xk7B1 LYS 321 HA 0.07 0.16 0.76 -0.75 4.32 4.55 1xk7B1 LYS 321 HB2 0.04 -0.06 0.09 -0.04 1.87 1.90 1xk7B1 LYS 321 HB3 0.04 -0.03 0.04 -0.04 1.79 1.80 1xk7B1 LYS 321 HG2 0.05 0.21 -0.23 -0.04 1.46 1.45 1xk7B1 LYS 321 HG3 0.04 -0.02 0.05 -0.04 1.46 1.49 1xk7B1 LYS 321 HD2 0.02 -0.07 -0.03 -0.04 1.69 1.57 1xk7B1 LYS 321 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 1xk7B1 LYS 321 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 1xk7B1 LYS 321 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1xk7B1 VAL 322 H 0.11 0.65 0.23 -0.55 8.24 8.68 1xk7B1 VAL 322 HA 0.06 0.08 0.68 -0.75 4.13 4.19 1xk7B1 VAL 322 HB 0.14 -0.08 0.13 -0.04 2.12 2.26 1xk7B1 VAL 322 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 1xk7B1 VAL 322 HG23 0.08 0.01 -0.20 -0.04 0.95 0.79 1xk7B1 LEU 323 H 0.04 0.18 0.10 -0.55 8.37 8.15 1xk7B1 LEU 323 HA 0.03 0.02 0.53 -0.75 4.35 4.18 1xk7B1 LEU 323 HB2 0.03 -0.00 0.04 -0.04 1.64 1.66 1xk7B1 LEU 323 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.58 1xk7B1 LEU 323 HG 0.05 0.10 0.01 -0.04 1.64 1.76 1xk7B1 LEU 323 HD13 0.03 0.00 -0.05 -0.04 0.93 0.88 1xk7B1 LEU 323 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 1xk7B1 THR 324 H 0.01 0.09 0.17 -0.55 8.28 8.00 1xk7B1 THR 324 HA 0.01 0.20 0.77 -0.75 4.39 4.61 1xk7B1 THR 324 HB 0.01 -0.02 0.14 -0.04 4.32 4.40 1xk7B1 THR 324 HG23 0.04 0.04 0.04 -0.04 1.22 1.29 1xk7B1 VAL 325 H -0.00 0.16 0.13 -0.55 8.24 7.98 1xk7B1 VAL 325 HA -0.02 0.09 0.35 -0.75 4.13 3.80 1xk7B1 VAL 325 HB 0.00 0.00 0.15 -0.04 2.12 2.23 1xk7B1 VAL 325 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 1xk7B1 VAL 325 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 1xk7B1 PRO 326 HA -0.03 0.10 0.46 -0.51 4.44 4.46 1xk7B1 PRO 326 HB2 -0.02 0.04 -0.06 -0.04 2.28 2.20 1xk7B1 PRO 326 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1xk7B1 PRO 326 HG2 -0.01 0.06 0.03 -0.04 2.03 2.07 1xk7B1 PRO 326 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 1xk7B1 PRO 326 HD2 -0.01 0.04 -0.10 -0.04 3.68 3.56 1xk7B1 PRO 326 HD3 -0.01 0.06 0.13 -0.04 3.65 3.79 1xk7B1 GLU 327 H -0.05 0.51 -0.56 -0.55 8.60 7.96 1xk7B1 GLU 327 HA -0.05 0.14 0.64 -0.75 4.29 4.26 1xk7B1 GLU 327 HB2 -0.04 0.13 0.07 -0.04 2.09 2.21 1xk7B1 GLU 327 HB3 -0.04 -0.02 0.09 -0.04 1.99 1.99 1xk7B1 GLU 327 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.28 1xk7B1 GLU 327 HG3 -0.02 -0.07 -0.08 -0.04 2.34 2.14 1xk7B1 LEU 328 H -0.14 0.41 -0.14 -0.55 8.37 7.96 1xk7B1 LEU 328 HA -0.52 0.07 0.35 -0.75 4.35 3.50 1xk7B1 LEU 328 HB2 -0.23 0.04 0.10 -0.04 1.64 1.51 1xk7B1 LEU 328 HB3 -0.83 0.00 -0.01 -0.04 1.64 0.76 1xk7B1 LEU 328 HG -0.11 0.11 0.06 -0.04 1.64 1.65 1xk7B1 LEU 328 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 1xk7B1 LEU 328 HD23 -0.11 -0.02 -0.14 -0.04 0.89 0.58 1xk7B1 GLU 329 H -0.14 0.16 -0.09 -0.55 8.60 7.98 1xk7B1 GLU 329 HA -0.06 0.08 0.20 -0.75 4.29 3.76 1xk7B1 GLU 329 HB2 -0.04 -0.01 0.04 -0.04 2.09 2.04 1xk7B1 GLU 329 HB3 -0.01 0.05 -0.10 -0.04 1.99 1.89 1xk7B1 GLU 329 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 1xk7B1 GLU 329 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1xk7B1 SER 330 H -0.07 0.09 -0.36 -0.55 8.46 7.58 1xk7B1 SER 330 HA -0.00 0.17 0.55 -0.75 4.49 4.45 1xk7B1 SER 330 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.97 1xk7B1 SER 330 HB3 -0.02 -0.02 0.00 -0.04 3.93 3.86 1xk7B1 ASN 331 H -0.10 0.33 -0.39 -0.55 8.53 7.83 1xk7B1 ASN 331 HA 0.02 0.08 0.51 -0.75 4.76 4.62 1xk7B1 ASN 331 HB2 -0.06 0.14 0.18 -0.04 2.88 3.10 1xk7B1 ASN 331 HB3 0.01 0.10 0.20 -0.04 2.79 3.06 1xk7B1 ASN 331 HD21 0.09 -0.02 0.05 -0.04 7.03 7.11 1xk7B1 ASN 331 HD22 0.05 0.05 0.07 -0.04 7.74 7.87 1xk7B1 PRO 332 HA 0.05 0.12 0.40 -0.51 4.44 4.49 1xk7B1 PRO 332 HB2 0.04 0.00 0.07 -0.04 2.28 2.35 1xk7B1 PRO 332 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 1xk7B1 PRO 332 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 1xk7B1 PRO 332 HG3 0.03 0.10 0.14 -0.04 2.03 2.26 1xk7B1 PRO 332 HD2 0.05 0.04 0.24 -0.04 3.68 3.97 1xk7B1 PRO 332 HD3 0.03 0.21 0.31 -0.04 3.65 4.16 1xk7B1 GLN 333 H 0.10 0.10 -0.18 -0.55 8.47 7.95 1xk7B1 GLN 333 HA 0.04 0.12 0.52 -0.75 4.36 4.28 1xk7B1 GLN 333 HB2 0.05 -0.00 0.08 -0.04 2.15 2.23 1xk7B1 GLN 333 HB3 0.08 -0.01 0.03 -0.04 2.02 2.08 1xk7B1 GLN 333 HG2 -0.02 0.02 -0.03 -0.04 2.40 2.33 1xk7B1 GLN 333 HG3 -0.05 0.03 -0.11 -0.04 2.39 2.22 1xk7B1 GLN 333 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1xk7B1 GLN 333 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 1xk7B1 TYR 334 H 0.34 0.09 -0.16 -0.55 8.29 8.02 1xk7B1 TYR 334 HA 0.02 0.01 0.41 -0.75 4.56 4.24 1xk7B1 TYR 334 HB2 0.02 0.19 0.14 -0.04 3.06 3.37 1xk7B1 TYR 334 HB3 0.02 -0.00 -0.04 -0.04 2.98 2.92 1xk7B1 TYR 334 HD2 0.02 -0.09 -0.03 -0.04 7.15 7.01 1xk7B1 TYR 334 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.78 1xk7B1 VAL 335 H 0.14 0.52 -0.22 -0.55 8.24 8.13 1xk7B1 VAL 335 HA 0.08 0.06 0.38 -0.75 4.13 3.90 1xk7B1 VAL 335 HB 0.06 0.02 0.09 -0.04 2.12 2.24 1xk7B1 VAL 335 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 1xk7B1 VAL 335 HG23 0.05 0.03 -0.06 -0.04 0.95 0.94 1xk7B1 ALA 336 H 0.05 0.47 -0.12 -0.55 8.40 8.25 1xk7B1 ALA 336 HA 0.03 0.01 0.35 -0.75 4.34 3.97 1xk7B1 ALA 336 HB3 0.02 -0.01 0.13 -0.04 1.41 1.51 1xk7B1 ARG 337 H 0.02 0.41 -0.27 -0.55 8.46 8.06 1xk7B1 ARG 337 HA 0.00 0.14 0.65 -0.75 4.34 4.38 1xk7B1 ARG 337 HB2 -0.05 0.02 0.06 -0.04 1.90 1.89 1xk7B1 ARG 337 HB3 -0.04 -0.01 0.08 -0.04 1.80 1.78 1xk7B1 ARG 337 HG2 -0.02 0.00 -0.03 -0.04 1.67 1.58 1xk7B1 ARG 337 HG3 -0.02 -0.02 -0.04 -0.04 1.67 1.55 1xk7B1 ARG 337 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.06 1xk7B1 ARG 337 HD3 -0.08 -0.04 -0.06 -0.04 3.22 3.00 1xk7B1 GLU 338 H 0.04 0.33 -0.41 -0.55 8.60 8.02 1xk7B1 GLU 338 HA 0.06 0.05 0.32 -0.75 4.29 3.97 1xk7B1 GLU 338 HB2 0.04 0.12 0.01 -0.04 2.09 2.22 1xk7B1 GLU 338 HB3 0.05 -0.07 0.15 -0.04 1.99 2.09 1xk7B1 GLU 338 HG2 0.04 -0.03 0.05 -0.04 2.34 2.36 1xk7B1 GLU 338 HG3 0.03 0.09 -0.14 -0.04 2.34 2.28 1xk7B1 SER 339 H 0.04 0.35 -0.10 -0.55 8.46 8.20 1xk7B1 SER 339 HA 0.00 0.14 0.26 -0.75 4.49 4.14 1xk7B1 SER 339 HB2 -0.05 -0.08 0.04 -0.04 3.95 3.82 1xk7B1 SER 339 HB3 -0.14 -0.03 -0.00 -0.04 3.93 3.72 1xk7B1 ILE 340 H 0.16 0.13 -0.17 -0.55 8.25 7.82 1xk7B1 ILE 340 HA 0.15 0.12 0.75 -0.75 4.18 4.46 1xk7B1 ILE 340 HB 0.14 -0.02 0.01 -0.04 1.89 1.98 1xk7B1 ILE 340 HG12 0.17 0.03 -0.16 -0.04 1.49 1.49 1xk7B1 ILE 340 HG13 0.30 -0.06 -0.35 -0.04 1.21 1.06 1xk7B1 ILE 340 HG23 0.10 -0.01 -0.19 -0.04 0.93 0.78 1xk7B1 ILE 340 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.74 1xk7B1 THR 341 H 0.20 0.75 0.20 -0.55 8.28 8.88 1xk7B1 THR 341 HA 0.11 0.13 0.83 -0.75 4.39 4.71 1xk7B1 THR 341 HB 0.12 0.14 -0.19 -0.04 4.32 4.34 1xk7B1 THR 341 HG23 0.24 0.02 -0.20 -0.04 1.22 1.24 1xk7B1 GLN 342 H 0.16 0.22 0.21 -0.55 8.47 8.51 1xk7B1 GLN 342 HA -0.02 0.32 0.95 -0.75 4.36 4.86 1xk7B1 GLN 342 HB2 0.03 -0.06 0.03 -0.04 2.15 2.11 1xk7B1 GLN 342 HB3 -0.08 0.00 0.04 -0.04 2.02 1.94 1xk7B1 GLN 342 HG2 -0.08 0.04 -0.09 -0.04 2.40 2.23 1xk7B1 GLN 342 HG3 0.02 -0.06 -0.46 -0.04 2.39 1.84 1xk7B1 GLN 342 HE21 -0.01 -0.04 -0.07 -0.04 6.97 6.81 1xk7B1 GLN 342 HE22 0.01 0.01 -0.07 -0.04 7.69 7.60 1xk7B1 TRP 343 H -0.41 0.60 0.34 -0.55 7.97 7.96 1xk7B1 TRP 343 HA -0.01 0.11 0.54 -0.75 4.62 4.52 1xk7B1 TRP 343 HB2 -0.03 0.01 0.06 -0.04 3.23 3.23 1xk7B1 TRP 343 HB3 -0.01 0.08 -0.13 -0.04 3.23 3.12 1xk7B1 TRP 343 HD1 -0.06 0.17 -0.39 -0.04 7.22 6.90 1xk7B1 TRP 343 HE1 -0.06 0.01 -0.13 -0.04 10.20 9.98 1xk7B1 TRP 343 HE3 0.00 -0.09 -0.50 -0.04 7.59 6.96 1xk7B1 TRP 343 HZ2 -0.04 -0.03 -0.52 -0.04 7.44 6.81 1xk7B1 TRP 343 HZ3 0.01 0.05 -0.40 -0.04 7.13 6.75 1xk7B1 TRP 343 HH2 -0.00 -0.05 -0.30 -0.04 7.19 6.79 1xk7B1 GLN 344 H 0.22 0.20 0.11 -0.55 8.47 8.45 1xk7B1 GLN 344 HA -0.06 0.20 0.84 -0.75 4.36 4.59 1xk7B1 GLN 344 HB2 0.08 0.00 0.11 -0.04 2.15 2.30 1xk7B1 GLN 344 HB3 0.03 0.09 -0.03 -0.04 2.02 2.06 1xk7B1 GLN 344 HG2 0.05 -0.06 -0.08 -0.04 2.40 2.27 1xk7B1 GLN 344 HG3 0.04 0.01 -0.04 -0.04 2.39 2.35 1xk7B1 GLN 344 HE21 -0.04 -0.07 -0.16 -0.04 6.97 6.66 1xk7B1 GLN 344 HE22 -0.02 -0.04 -0.33 -0.04 7.69 7.26 1xk7B1 THR 345 H -0.08 0.65 0.20 -0.55 8.28 8.51 1xk7B1 THR 345 HA 0.11 0.10 0.55 -0.75 4.39 4.40 1xk7B1 THR 345 HB 0.03 0.06 0.11 -0.04 4.32 4.47 1xk7B1 THR 345 HG23 -0.09 0.07 -0.04 -0.04 1.22 1.11 1xk7B1 ASP 347 HA 0.01 -0.00 0.28 -0.75 4.63 4.16 1xk7B1 ASP 347 HB2 0.01 -0.00 0.15 -0.04 2.71 2.83 1xk7B1 ASP 347 HB3 0.02 0.00 0.11 -0.04 2.70 2.79 1xk7B1 GLY 348 H 0.01 0.51 -0.25 -0.55 8.43 8.16 1xk7B1 GLY 348 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 1xk7B1 GLY 348 HA3 0.00 0.03 0.18 -0.51 4.01 3.72 1xk7B1 ARG 349 H -0.03 0.09 -0.26 -0.55 8.46 7.71 1xk7B1 ARG 349 HA -0.04 0.15 0.86 -0.75 4.34 4.55 1xk7B1 ARG 349 HB2 -0.04 0.01 -0.02 -0.04 1.90 1.81 1xk7B1 ARG 349 HB3 -0.04 -0.01 -0.09 -0.04 1.80 1.62 1xk7B1 ARG 349 HG2 -0.11 -0.09 -0.41 -0.04 1.67 1.01 1xk7B1 ARG 349 HG3 -0.09 0.18 -0.16 -0.04 1.67 1.56 1xk7B1 ARG 349 HD2 -0.07 0.02 -0.04 -0.04 3.22 3.09 1xk7B1 ARG 349 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.07 1xk7B1 THR 350 H -0.07 0.11 0.14 -0.55 8.28 7.91 1xk7B1 THR 350 HA -0.16 0.20 0.69 -0.75 4.39 4.36 1xk7B1 THR 350 HB -0.09 -0.06 0.12 -0.04 4.32 4.26 1xk7B1 THR 350 HG23 -0.12 0.00 -0.16 -0.04 1.22 0.91 1xk7B1 CYS 351 H -0.53 0.84 0.42 -0.55 8.50 8.68 1xk7B1 CYS 351 HA -0.38 0.09 0.85 -0.75 4.58 4.38 1xk7B1 CYS 351 HB2 -0.50 -0.03 -0.07 -0.04 2.97 2.33 1xk7B1 CYS 351 HB3 -1.70 0.03 -0.03 -0.04 2.97 1.23 1xk7B1 LYS 352 H -0.34 0.14 0.15 -0.55 8.42 7.82 1xk7B1 LYS 352 HA -0.23 0.34 1.02 -0.75 4.32 4.69 1xk7B1 LYS 352 HB2 -0.12 -0.04 -0.06 -0.04 1.87 1.62 1xk7B1 LYS 352 HB3 -0.09 -0.07 0.07 -0.04 1.79 1.65 1xk7B1 LYS 352 HG2 0.01 -0.02 -0.19 -0.04 1.46 1.22 1xk7B1 LYS 352 HG3 -0.00 0.16 -0.02 -0.04 1.46 1.55 1xk7B1 LYS 352 HD2 -0.03 -0.05 -0.06 -0.04 1.69 1.51 1xk7B1 LYS 352 HD3 0.00 -0.04 -0.09 -0.04 1.68 1.51 1xk7B1 LYS 352 HE2 -0.00 0.06 -0.11 -0.04 2.99 2.89 1xk7B1 LYS 352 HE3 -0.04 -0.01 -0.09 -0.04 2.99 2.81 1xk7B1 GLY 353 H 0.17 0.72 0.29 -0.55 8.43 9.06 1xk7B1 GLY 353 HA2 0.18 -0.04 0.34 -0.51 4.01 3.98 1xk7B1 GLY 353 HA3 0.44 0.09 0.38 -0.51 4.01 4.41 1xk7B1 PRO 354 HA 0.14 0.13 0.67 -0.51 4.44 4.87 1xk7B1 PRO 354 HB2 0.08 0.09 0.06 -0.04 2.28 2.46 1xk7B1 PRO 354 HB3 0.08 0.05 0.13 -0.04 2.02 2.25 1xk7B1 PRO 354 HG2 0.11 0.00 0.07 -0.04 2.03 2.17 1xk7B1 PRO 354 HG3 0.12 -0.03 0.08 -0.04 2.03 2.16 1xk7B1 PRO 354 HD2 0.20 0.12 0.17 -0.04 3.68 4.13 1xk7B1 PRO 354 HD3 0.18 0.03 0.20 -0.04 3.65 4.02 1xk7B1 ASN 355 H 0.09 0.60 0.26 -0.55 8.53 8.94 1xk7B1 ASN 355 HA 0.05 0.01 0.51 -0.75 4.76 4.58 1xk7B1 ASN 355 HB2 0.07 0.17 0.08 -0.04 2.88 3.16 1xk7B1 ASN 355 HB3 0.04 0.07 -0.01 -0.04 2.79 2.85 1xk7B1 ASN 355 HD21 0.05 -0.12 0.05 -0.04 7.03 6.97 1xk7B1 ASN 355 HD22 0.05 0.54 0.12 -0.04 7.74 8.41 1xk7B1 ILE 356 H 0.03 0.08 -0.02 -0.55 8.25 7.80 1xk7B1 ILE 356 HA 0.09 0.15 0.34 -0.75 4.18 4.00 1xk7B1 ILE 356 HB 0.12 0.00 -0.01 -0.04 1.89 1.97 1xk7B1 ILE 356 HG12 0.01 -0.11 -0.11 -0.04 1.49 1.24 1xk7B1 ILE 356 HG13 0.10 -0.03 -0.46 -0.04 1.21 0.78 1xk7B1 ILE 356 HG23 0.36 0.02 0.01 -0.04 0.93 1.28 1xk7B1 ILE 356 HD13 0.04 0.06 -0.14 -0.04 0.88 0.80 1xk7B1 PRO 358 HA -0.09 -0.02 0.26 -0.51 4.44 4.08 1xk7B1 PRO 358 HB2 -0.36 -0.05 0.03 -0.04 2.28 1.85 1xk7B1 PRO 358 HB3 -0.17 -0.02 0.05 -0.04 2.02 1.83 1xk7B1 PRO 358 HG2 -1.15 -0.02 -0.19 -0.04 2.03 0.63 1xk7B1 PRO 358 HG3 -0.42 -0.02 -0.04 -0.04 2.03 1.51 1xk7B1 PRO 358 HD2 -0.36 0.01 0.01 -0.04 3.68 3.29 1xk7B1 PRO 358 HD3 0.15 -0.01 0.03 -0.04 3.65 3.79 1xk7B1 LYS 359 H -0.21 0.09 0.09 -0.55 8.42 7.84 1xk7B1 LYS 359 HA -0.07 0.20 0.75 -0.75 4.32 4.45 1xk7B1 LYS 359 HB2 -0.10 -0.09 0.15 -0.04 1.87 1.79 1xk7B1 LYS 359 HB3 -0.04 0.05 -0.03 -0.04 1.79 1.73 1xk7B1 LYS 359 HG2 -0.02 0.17 -0.06 -0.04 1.46 1.51 1xk7B1 LYS 359 HG3 -0.06 -0.09 -0.01 -0.04 1.46 1.26 1xk7B1 LYS 359 HD2 -0.04 -0.10 0.00 -0.04 1.69 1.52 1xk7B1 LYS 359 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.65 1xk7B1 LYS 359 HE2 -0.04 -0.10 -0.03 -0.04 2.99 2.78 1xk7B1 LYS 359 HE3 -0.03 -0.05 0.03 -0.04 2.99 2.90 1xk7B1 PHE 360 H 0.07 0.22 0.09 -0.55 8.34 8.16 1xk7B1 PHE 360 HA -0.12 0.05 0.64 -0.75 4.62 4.44 1xk7B1 PHE 360 HB2 -0.09 0.07 -0.18 -0.04 3.15 2.91 1xk7B1 PHE 360 HB3 -0.10 -0.17 -0.16 -0.04 3.06 2.59 1xk7B1 PHE 360 HD2 -0.24 -0.07 0.02 -0.04 7.28 6.96 1xk7B1 PHE 360 HE2 -1.19 0.02 -0.04 -0.04 7.38 6.13 1xk7B1 PHE 360 HZ -1.70 0.01 -0.04 -0.04 7.32 5.55 1xk7B1 LYS 361 H 0.04 0.10 0.11 -0.55 8.42 8.12 1xk7B1 LYS 361 HA 0.02 0.14 0.29 -0.75 4.32 4.02 1xk7B1 LYS 361 HB2 -0.01 0.03 0.10 -0.04 1.87 1.95 1xk7B1 LYS 361 HB3 0.02 -0.08 0.13 -0.04 1.79 1.82 1xk7B1 LYS 361 HG2 0.01 0.03 -0.18 -0.04 1.46 1.28 1xk7B1 LYS 361 HG3 0.00 0.02 0.01 -0.04 1.46 1.46 1xk7B1 LYS 361 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1xk7B1 LYS 361 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 1xk7B1 LYS 361 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1xk7B1 LYS 361 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1xk7B1 ASN 362 H 0.05 -0.01 -0.02 -0.55 8.53 8.01 1xk7B1 ASN 362 HA 0.02 0.15 0.50 -0.75 4.76 4.68 1xk7B1 ASN 362 HB2 0.02 -0.03 0.06 -0.04 2.88 2.89 1xk7B1 ASN 362 HB3 0.01 0.05 -0.01 -0.04 2.79 2.80 1xk7B1 ASN 362 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 1xk7B1 ASN 362 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 1xk7B1 ASN 363 H 0.05 -0.06 -0.26 -0.55 8.53 7.70 1xk7B1 ASN 363 HA 0.04 0.27 0.83 -0.75 4.76 5.15 1xk7B1 ASN 363 HB2 -0.12 -0.06 -0.03 -0.04 2.88 2.63 1xk7B1 ASN 363 HB3 -0.05 -0.02 -0.11 -0.04 2.79 2.57 1xk7B1 ASN 363 HD21 -0.03 0.00 -0.14 -0.04 7.03 6.83 1xk7B1 ASN 363 HD22 -0.06 -0.05 -0.11 -0.04 7.74 7.48 1xk7B1 PRO 364 HA 0.21 -0.13 0.51 -0.51 4.44 4.52 1xk7B1 PRO 364 HB2 0.09 0.18 0.04 -0.04 2.28 2.55 1xk7B1 PRO 364 HB3 0.08 0.10 0.14 -0.04 2.02 2.29 1xk7B1 PRO 364 HG2 0.07 -0.01 0.03 -0.04 2.03 2.08 1xk7B1 PRO 364 HG3 0.05 0.01 0.03 -0.04 2.03 2.07 1xk7B1 PRO 364 HD2 0.06 0.15 -0.09 -0.04 3.68 3.76 1xk7B1 PRO 364 HD3 0.06 0.23 -0.44 -0.04 3.65 3.47 1xk7B1 GLY 365 H 0.29 0.01 0.24 -0.55 8.43 8.42 1xk7B1 GLY 365 HA2 0.59 0.09 0.65 -0.51 4.01 4.83 1xk7B1 GLY 365 HA3 0.39 0.16 0.44 -0.51 4.01 4.50 1xk7B1 GLN 366 H 0.00 0.42 0.22 -0.55 8.47 8.57 1xk7B1 GLN 366 HA -0.07 0.03 0.45 -0.75 4.36 4.02 1xk7B1 GLN 366 HB2 -0.17 -0.04 0.04 -0.04 2.15 1.94 1xk7B1 GLN 366 HB3 -0.23 0.11 -0.20 -0.04 2.02 1.66 1xk7B1 GLN 366 HG2 -2.01 0.01 -0.13 -0.04 2.40 0.23 1xk7B1 GLN 366 HG3 -0.53 -0.03 -0.47 -0.04 2.39 1.32 1xk7B1 GLN 366 HE21 -0.08 -0.05 -0.08 -0.04 6.97 6.71 1xk7B1 GLN 366 HE22 -0.10 0.02 -0.17 -0.04 7.69 7.40 1xk7B1 ILE 367 H -0.09 0.14 0.11 -0.55 8.25 7.86 1xk7B1 ILE 367 HA -0.18 0.18 0.86 -0.75 4.18 4.29 1xk7B1 ILE 367 HB -0.13 -0.03 0.15 -0.04 1.89 1.84 1xk7B1 ILE 367 HG12 -0.70 0.07 -0.07 -0.04 1.49 0.76 1xk7B1 ILE 367 HG13 -0.24 -0.04 -0.18 -0.04 1.21 0.71 1xk7B1 ILE 367 HG23 -0.64 -0.00 -0.15 -0.04 0.93 0.09 1xk7B1 ILE 367 HD13 -0.22 0.01 -0.10 -0.04 0.88 0.52 1xk7B1 TRP 368 H -0.16 0.23 0.15 -0.55 7.97 7.65 1xk7B1 TRP 368 HA -0.06 0.16 0.88 -0.75 4.62 4.84 1xk7B1 TRP 368 HB2 0.01 -0.02 0.12 -0.04 3.23 3.29 1xk7B1 TRP 368 HB3 -0.15 0.01 -0.06 -0.04 3.23 2.99 1xk7B1 TRP 368 HD1 0.26 0.08 0.08 -0.04 7.22 7.60 1xk7B1 TRP 368 HE1 0.16 0.22 0.12 -0.04 10.20 10.66 1xk7B1 TRP 368 HE3 0.04 -0.09 -0.09 -0.04 7.59 7.42 1xk7B1 TRP 368 HZ2 -0.19 0.12 -0.13 -0.04 7.44 7.19 1xk7B1 TRP 368 HZ3 0.02 -0.06 0.00 -0.04 7.13 7.05 1xk7B1 TRP 368 HH2 -0.43 -0.04 -0.11 -0.04 7.19 6.57 1xk7B1 ARG 369 H -0.74 0.14 0.18 -0.55 8.46 7.49 1xk7B1 ARG 369 HA -0.21 0.07 0.52 -0.75 4.34 3.96 1xk7B1 ARG 369 HB2 -1.22 0.07 -0.16 -0.04 1.90 0.55 1xk7B1 ARG 369 HB3 -1.21 0.02 0.05 -0.04 1.80 0.62 1xk7B1 ARG 369 HG2 -0.25 0.14 0.07 -0.04 1.67 1.59 1xk7B1 ARG 369 HG3 -0.13 -0.07 0.17 -0.04 1.67 1.60 1xk7B1 ARG 369 HD2 -0.01 -0.11 0.04 -0.04 3.22 3.10 1xk7B1 ARG 369 HD3 0.04 0.03 0.03 -0.04 3.22 3.27 1xk7B1 GLY 370 H -0.06 0.13 0.13 -0.55 8.43 8.09 1xk7B1 GLY 370 HA2 0.06 0.16 0.51 -0.51 4.01 4.24 1xk7B1 GLY 370 HA3 0.10 -0.03 0.35 -0.51 4.01 3.92 1xk7B1 PRO 372 HA 0.04 -0.14 0.04 -0.51 4.44 3.87 1xk7B1 PRO 372 HB2 0.04 -0.01 0.03 -0.04 2.28 2.31 1xk7B1 PRO 372 HB3 0.03 0.05 0.22 -0.04 2.02 2.29 1xk7B1 PRO 372 HG2 0.35 -0.13 -0.12 -0.04 2.03 2.09 1xk7B1 PRO 372 HG3 0.20 0.11 -0.29 -0.04 2.03 2.01 1xk7B1 PRO 372 HD2 0.33 -0.00 -0.15 -0.04 3.68 3.81 1xk7B1 PRO 372 HD3 0.04 0.14 -0.87 -0.04 3.65 2.92 1xk7B1 SER 373 H 0.02 0.07 0.05 -0.55 8.46 8.05 1xk7B1 SER 373 HA 0.04 0.12 0.62 -0.75 4.49 4.51 1xk7B1 SER 373 HB2 0.02 -0.04 0.10 -0.04 3.95 3.98 1xk7B1 SER 373 HB3 0.03 0.03 0.08 -0.04 3.93 4.02 1xk7B1 HIS 374 H 0.06 0.08 0.10 -0.55 8.41 8.10 1xk7B1 HIS 374 HA -0.31 0.02 0.33 -0.75 4.63 3.92 1xk7B1 HIS 374 HB2 -0.11 -0.03 0.10 -0.04 3.26 3.18 1xk7B1 HIS 374 HB3 -0.09 -0.01 0.12 -0.04 3.20 3.18 1xk7B1 HIS 374 HD2 -0.33 -0.06 -0.02 -0.04 6.97 6.52 1xk7B1 HIS 374 HE1 -0.16 0.09 -0.49 -0.04 7.75 7.14 1xk7B1 GLY 375 H -0.19 0.13 -0.03 -0.55 8.43 7.80 1xk7B1 GLY 375 HA2 -0.21 -0.07 0.10 -0.51 4.01 3.31 1xk7B1 GLY 375 HA3 -0.29 0.23 0.17 -0.51 4.01 3.61 1xk7B1 ASP 377 HA 0.02 -0.12 0.37 -0.75 4.63 4.14 1xk7B1 ASP 377 HB2 0.08 0.07 0.00 -0.04 2.71 2.82 1xk7B1 ASP 377 HB3 0.10 -0.02 0.14 -0.04 2.70 2.88 1xk7B1 THR 378 H -0.07 0.50 -1.13 -0.55 8.28 7.03 1xk7B1 THR 378 HA -0.09 0.03 0.34 -0.75 4.39 3.92 1xk7B1 THR 378 HB -0.11 -0.07 0.27 -0.04 4.32 4.37 1xk7B1 THR 378 HG23 -0.14 -0.03 -0.11 -0.04 1.22 0.91 1xk7B1 ALA 379 H -0.06 0.14 -0.01 -0.55 8.40 7.93 1xk7B1 ALA 379 HA -0.06 0.04 0.33 -0.75 4.34 3.90 1xk7B1 ALA 379 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 1xk7B1 ALA 380 H -0.02 0.11 -0.21 -0.55 8.40 7.74 1xk7B1 ALA 380 HA -0.02 0.03 0.42 -0.75 4.34 4.01 1xk7B1 ALA 380 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 1xk7B1 ILE 381 H -0.03 0.57 -0.14 -0.55 8.25 8.10 1xk7B1 ILE 381 HA -0.04 0.09 0.34 -0.75 4.18 3.82 1xk7B1 ILE 381 HB -0.06 0.04 0.06 -0.04 1.89 1.89 1xk7B1 ILE 381 HG12 -0.05 0.03 -0.08 -0.04 1.49 1.35 1xk7B1 ILE 381 HG13 -0.02 -0.02 -0.04 -0.04 1.21 1.09 1xk7B1 ILE 381 HG23 -0.05 -0.00 -0.19 -0.04 0.93 0.64 1xk7B1 ILE 381 HD13 0.00 -0.02 -0.32 -0.04 0.88 0.49 1xk7B1 LEU 382 H -0.07 0.55 -0.12 -0.55 8.37 8.18 1xk7B1 LEU 382 HA -0.06 0.08 0.32 -0.75 4.35 3.94 1xk7B1 LEU 382 HB2 -0.10 0.03 0.07 -0.04 1.64 1.60 1xk7B1 LEU 382 HB3 -0.22 -0.11 -0.05 -0.04 1.64 1.21 1xk7B1 LEU 382 HG -0.17 0.15 0.02 -0.04 1.64 1.60 1xk7B1 LEU 382 HD13 -0.25 -0.04 -0.11 -0.04 0.93 0.48 1xk7B1 LEU 382 HD23 -0.48 0.00 -0.10 -0.04 0.89 0.28 1xk7B1 LYS 383 H -0.00 0.56 -0.14 -0.55 8.42 8.29 1xk7B1 LYS 383 HA 0.05 0.18 0.48 -0.75 4.32 4.28 1xk7B1 LYS 383 HB2 0.00 -0.10 0.09 -0.04 1.87 1.83 1xk7B1 LYS 383 HB3 -0.01 0.11 0.14 -0.04 1.79 1.98 1xk7B1 LYS 383 HG2 -0.01 0.09 -0.24 -0.04 1.46 1.26 1xk7B1 LYS 383 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.38 1xk7B1 LYS 383 HD2 -0.01 -0.11 -0.02 -0.04 1.69 1.50 1xk7B1 LYS 383 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.60 1xk7B1 LYS 383 HE2 -0.03 0.09 -0.06 -0.04 2.99 2.95 1xk7B1 LYS 383 HE3 -0.02 -0.08 -0.03 -0.04 2.99 2.83 1xk7B1 ASN 384 H -0.01 0.51 -0.26 -0.55 8.53 8.22 1xk7B1 ASN 384 HA -0.02 -0.02 0.36 -0.75 4.76 4.33 1xk7B1 ASN 384 HB2 -0.02 0.09 0.11 -0.04 2.88 3.02 1xk7B1 ASN 384 HB3 -0.02 0.18 -0.01 -0.04 2.79 2.90 1xk7B1 ASN 384 HD21 -0.09 -0.04 -0.55 -0.04 7.03 6.31 1xk7B1 ASN 384 HD22 -0.06 -0.04 -0.25 -0.04 7.74 7.35 1xk7B1 ILE 385 H 0.05 0.26 -0.41 -0.55 8.25 7.60 1xk7B1 ILE 385 HA 0.02 0.23 0.76 -0.75 4.18 4.44 1xk7B1 ILE 385 HB 0.05 -0.01 0.04 -0.04 1.89 1.93 1xk7B1 ILE 385 HG12 0.06 0.15 0.06 -0.04 1.49 1.72 1xk7B1 ILE 385 HG13 0.33 -0.08 -0.11 -0.04 1.21 1.31 1xk7B1 ILE 385 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.78 1xk7B1 ILE 385 HD13 0.01 -0.05 -0.09 -0.04 0.88 0.71 1xk7B1 GLY 386 H 0.04 0.46 -0.38 -0.55 8.43 8.01 1xk7B1 GLY 386 HA2 -0.03 0.01 0.21 -0.51 4.01 3.69 1xk7B1 GLY 386 HA3 -0.08 0.10 0.49 -0.51 4.01 4.01 1xk7B1 TYR 387 H 0.23 0.60 0.01 -0.55 8.29 8.58 1xk7B1 TYR 387 HA -0.02 -0.02 0.55 -0.75 4.56 4.31 1xk7B1 TYR 387 HB2 -0.03 0.08 -0.23 -0.04 3.06 2.83 1xk7B1 TYR 387 HB3 -0.03 -0.11 -0.15 -0.04 2.98 2.65 1xk7B1 TYR 387 HD2 -0.03 0.04 -0.14 -0.04 7.15 6.98 1xk7B1 TYR 387 HE2 -0.03 0.04 -0.07 -0.04 6.85 6.74 1xk7B1 SER 388 H 0.01 0.07 0.19 -0.55 8.46 8.18 1xk7B1 SER 388 HA 0.01 0.24 0.61 -0.75 4.49 4.60 1xk7B1 SER 388 HB2 0.00 -0.02 0.18 -0.04 3.95 4.06 1xk7B1 SER 388 HB3 -0.01 0.19 0.15 -0.04 3.93 4.22 1xk7B1 GLU 389 H 0.01 0.21 0.16 -0.55 8.60 8.43 1xk7B1 GLU 389 HA 0.01 0.15 0.45 -0.75 4.29 4.15 1xk7B1 GLU 389 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 1xk7B1 GLU 389 HB3 -0.00 0.03 0.05 -0.04 1.99 2.03 1xk7B1 GLU 389 HG2 -0.00 0.07 0.04 -0.04 2.34 2.41 1xk7B1 GLU 389 HG3 0.00 0.01 0.11 -0.04 2.34 2.42 1xk7B1 ASN 390 H 0.01 0.11 -0.09 -0.55 8.53 8.01 1xk7B1 ASN 390 HA 0.00 0.10 0.48 -0.75 4.76 4.59 1xk7B1 ASN 390 HB2 0.00 -0.02 0.06 -0.04 2.88 2.89 1xk7B1 ASN 390 HB3 0.00 0.06 -0.05 -0.04 2.79 2.76 1xk7B1 ASN 390 HD21 -0.00 0.03 0.00 -0.04 7.03 7.02 1xk7B1 ASN 390 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.72 1xk7B1 ASP 391 H 0.04 0.04 -0.31 -0.55 8.40 7.61 1xk7B1 ASP 391 HA 0.06 0.05 0.40 -0.75 4.63 4.39 1xk7B1 ASP 391 HB2 0.15 0.23 0.12 -0.04 2.71 3.16 1xk7B1 ASP 391 HB3 0.37 0.08 -0.06 -0.04 2.70 3.05 1xk7B1 ILE 392 H 0.05 0.49 -0.26 -0.55 8.25 7.97 1xk7B1 ILE 392 HA -0.05 0.05 0.36 -0.75 4.18 3.79 1xk7B1 ILE 392 HB -0.01 0.08 0.10 -0.04 1.89 2.01 1xk7B1 ILE 392 HG12 -0.07 -0.01 -0.09 -0.04 1.49 1.28 1xk7B1 ILE 392 HG13 0.06 0.05 -0.14 -0.04 1.21 1.15 1xk7B1 ILE 392 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.67 1xk7B1 ILE 392 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.69 1xk7B1 GLN 393 H -0.00 0.54 -0.09 -0.55 8.47 8.38 1xk7B1 GLN 393 HA -0.03 0.02 0.45 -0.75 4.36 4.05 1xk7B1 GLN 393 HB2 -0.01 0.07 0.17 -0.04 2.15 2.34 1xk7B1 GLN 393 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.95 1xk7B1 GLN 393 HG2 -0.02 -0.03 0.04 -0.04 2.40 2.36 1xk7B1 GLN 393 HG3 -0.01 0.16 0.08 -0.04 2.39 2.58 1xk7B1 GLN 393 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1xk7B1 GLN 393 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1xk7B1 GLU 394 H 0.00 0.51 -0.29 -0.55 8.60 8.27 1xk7B1 GLU 394 HA -0.01 0.00 0.45 -0.75 4.29 3.98 1xk7B1 GLU 394 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1xk7B1 GLU 394 HB3 0.02 0.16 0.13 -0.04 1.99 2.26 1xk7B1 GLU 394 HG2 0.00 -0.04 -0.11 -0.04 2.34 2.15 1xk7B1 GLU 394 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 1xk7B1 LEU 395 H -0.02 0.49 -0.14 -0.55 8.37 8.16 1xk7B1 LEU 395 HA -0.04 -0.03 0.37 -0.75 4.35 3.90 1xk7B1 LEU 395 HB2 -0.08 0.17 0.14 -0.04 1.64 1.83 1xk7B1 LEU 395 HB3 -0.10 -0.05 -0.17 -0.04 1.64 1.28 1xk7B1 LEU 395 HG -0.03 0.00 -0.03 -0.04 1.64 1.54 1xk7B1 LEU 395 HD13 -0.28 0.02 -0.11 -0.04 0.93 0.51 1xk7B1 LEU 395 HD23 -0.08 0.01 -0.24 -0.04 0.89 0.53 1xk7B1 VAL 396 H -0.05 0.53 -0.20 -0.55 8.24 7.98 1xk7B1 VAL 396 HA -0.08 0.25 0.53 -0.75 4.13 4.09 1xk7B1 VAL 396 HB -0.05 0.08 0.16 -0.04 2.12 2.28 1xk7B1 VAL 396 HG13 -0.05 -0.00 -0.04 -0.04 0.97 0.83 1xk7B1 VAL 396 HG23 -0.08 0.04 -0.11 -0.04 0.95 0.76 1xk7B1 SER 397 H -0.03 0.60 -0.06 -0.55 8.46 8.43 1xk7B1 SER 397 HA -0.02 0.02 0.40 -0.75 4.49 4.13 1xk7B1 SER 397 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.91 1xk7B1 SER 397 HB3 -0.02 0.01 0.13 -0.04 3.93 4.02 1xk7B1 LYS 398 H -0.03 0.53 -0.20 -0.55 8.42 8.17 1xk7B1 LYS 398 HA -0.01 0.07 0.58 -0.75 4.32 4.20 1xk7B1 LYS 398 HB2 -0.02 0.05 0.12 -0.04 1.87 1.97 1xk7B1 LYS 398 HB3 -0.02 -0.08 0.12 -0.04 1.79 1.77 1xk7B1 LYS 398 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1xk7B1 LYS 398 HG3 -0.01 0.09 0.04 -0.04 1.46 1.54 1xk7B1 LYS 398 HD2 -0.00 0.01 -0.08 -0.04 1.69 1.57 1xk7B1 LYS 398 HD3 -0.01 -0.08 0.01 -0.04 1.68 1.56 1xk7B1 LYS 398 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 1xk7B1 LYS 398 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1xk7B1 GLY 399 H -0.04 0.44 -0.52 -0.55 8.43 7.76 1xk7B1 GLY 399 HA2 -0.05 0.11 0.32 -0.51 4.01 3.87 1xk7B1 GLY 399 HA3 -0.03 0.01 0.48 -0.51 4.01 3.96 1xk7B1 LEU 400 H -0.07 0.61 0.05 -0.55 8.37 8.42 1xk7B1 LEU 400 HA -0.09 0.09 0.81 -0.75 4.35 4.41 1xk7B1 LEU 400 HB2 -0.06 0.08 0.07 -0.04 1.64 1.68 1xk7B1 LEU 400 HB3 -0.08 -0.08 0.15 -0.04 1.64 1.59 1xk7B1 LEU 400 HG -0.04 0.18 -0.27 -0.04 1.64 1.47 1xk7B1 LEU 400 HD13 -0.02 -0.06 0.04 -0.04 0.93 0.84 1xk7B1 LEU 400 HD23 -0.04 0.02 0.03 -0.04 0.89 0.86 1xk7B1 ALA 401 H -0.10 0.33 -0.04 -0.55 8.40 8.04 1xk7B1 ALA 401 HA -0.16 0.19 0.46 -0.75 4.34 4.08 1xk7B1 ALA 401 HB3 -0.14 0.00 -0.08 -0.04 1.41 1.15 1xk7B1 LYS 402 H -0.20 0.56 0.18 -0.55 8.42 8.41 1xk7B1 LYS 402 HA -0.15 0.07 0.75 -0.75 4.32 4.24 1xk7B1 LYS 402 HB2 -0.24 0.01 -0.08 -0.04 1.87 1.52 1xk7B1 LYS 402 HB3 -0.39 -0.04 0.06 -0.04 1.79 1.37 1xk7B1 LYS 402 HG2 -0.23 0.29 -0.11 -0.04 1.46 1.37 1xk7B1 LYS 402 HG3 -0.19 -0.08 0.00 -0.04 1.46 1.15 1xk7B1 LYS 402 HD2 -0.59 0.10 -0.08 -0.04 1.69 1.08 1xk7B1 LYS 402 HD3 -0.87 -0.06 -0.29 -0.04 1.68 0.42 1xk7B1 LYS 402 HE2 -0.13 -0.08 -0.07 -0.04 2.99 2.67 1xk7B1 LYS 402 HE3 -0.15 -0.12 -0.08 -0.04 2.99 2.60 1xk7B1 VAL 403 H -0.12 0.07 0.07 -0.55 8.24 7.71 1xk7B1 VAL 403 HA -0.12 0.20 0.93 -0.75 4.13 4.38 1xk7B1 VAL 403 HB -0.06 -0.18 0.27 -0.04 2.12 2.11 1xk7B1 VAL 403 HG13 -0.08 -0.02 -0.06 -0.04 0.97 0.76 1xk7B1 VAL 403 HG23 -0.06 0.04 0.02 -0.04 0.95 0.91 1xk7B1 GLU 404 H -0.06 -0.02 0.17 -0.55 8.60 8.14 1xk7B1 GLU 404 HA -0.07 0.15 0.31 -0.75 4.29 3.93 1xk7B1 GLU 404 HB2 -0.03 0.02 0.02 -0.04 2.09 2.06 1xk7B1 GLU 404 HB3 -0.03 0.05 0.05 -0.04 1.99 2.01 1xk7B1 GLU 404 HG2 -0.03 -0.01 -0.13 -0.04 2.34 2.13 1xk7B1 GLU 404 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.30 1xk7B1 ASP 405 H -0.04 0.15 0.05 -0.55 8.40 8.01 1xk7B1 ASP 405 HA -0.03 0.13 0.24 -0.75 4.63 4.21 1xk7B1 ASP 405 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.73 1xk7B1 ASP 405 HB3 -0.00 -0.00 0.07 -0.04 2.70 2.72