============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 2 1.000 -2.344 -13.434 12.595 -99.200 -91.000 PHE 5 1.000 -7.168 -12.136 10.040 -99.200 -91.000 PHE 20 1.000 3.078 -12.893 13.807 -99.200 -91.000 HIS 22 0.900 -4.249 -10.820 20.727 -99.200 -91.000 HIS 28 0.900 -8.327 -8.388 13.932 -99.200 -91.000 PHE 54 1.000 2.929 -6.932 0.976 -99.200 -91.000 HIS 76 0.900 12.143 4.746 -3.091 -99.200 -91.000 PHE 82 1.000 17.624 -9.910 2.537 -99.200 -91.000 TYR 88 0.840 5.256 -12.918 -0.565 -99.200 -91.000 PHE 91 1.000 3.944 -14.650 7.851 -99.200 -91.000 TYR 94 0.840 5.186 -25.580 8.833 -99.200 -91.000 PHE 103 1.000 14.507 -11.771 -9.622 -99.200 -91.000 PHE 104 1.000 18.216 -6.791 -3.796 -99.200 -91.000 HIS 122 0.900 5.571 -21.502 -7.822 -99.200 -91.000 HIS 144 0.900 1.789 -16.898 -17.877 -99.200 -91.000 HIS 147 0.900 -3.280 -12.664 -6.240 -99.200 -91.000 PHE 148 1.000 1.558 -4.007 -10.262 -99.200 -91.000 PHE 170 1.000 -1.642 -1.797 -13.839 -99.200 -91.000 HIS 175 0.900 -8.475 -4.590 -17.617 -99.200 -91.000 PHE 182 1.000 -0.996 -3.405 1.556 -99.200 -91.000 PHE 197 1.000 -0.458 1.414 -11.390 -99.200 -91.000 PHE 205 1.000 -7.604 6.488 3.504 -99.200 -91.000 HIS 215 0.900 1.285 11.159 33.351 -99.200 -91.000 TYR 220 0.840 16.282 10.056 38.478 -99.200 -91.000 TYR 221 0.840 22.324 13.967 33.191 -99.200 -91.000 PHE 234 1.000 28.779 -5.635 34.333 -99.200 -91.000 PHE 242 1.000 17.717 -5.922 37.602 -99.200 -91.000 PHE 248 1.000 16.345 -0.004 24.056 -99.200 -91.000 PHE 267 1.000 24.976 -8.745 36.682 -99.200 -91.000 HIS 273 0.900 23.202 -9.207 16.847 -99.200 -91.000 TYR 285 0.840 10.348 -8.291 22.218 -99.200 -91.000 PHE 288 1.000 14.055 -9.728 28.421 -99.200 -91.000 PHE 291 1.000 16.168 -16.752 34.983 -99.200 -91.000 PHE 302 1.000 10.619 -7.252 17.339 -99.200 -91.000 PHE 315 1.000 20.622 0.671 33.349 -99.200 -91.000 TYR 317 0.840 27.233 0.302 27.658 -99.200 -91.000 TYR 326 0.840 14.706 9.185 26.586 -99.200 -91.000 HIS 328 0.900 10.744 5.660 18.271 -99.200 -91.000 PHE 336 1.000 -3.588 -5.075 34.286 -99.200 -91.000 PHE 345 1.000 25.465 4.227 31.695 -99.200 -91.000 PHE 362 1.000 6.127 13.107 25.800 -99.200 -91.000 TYR 378 0.840 12.919 1.507 40.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xtkA1 GLY 46 HA2 -0.26 0.02 0.26 -0.51 4.01 3.52 1xtkA1 GLY 46 HA3 -0.09 0.19 0.16 -0.51 4.01 3.77 1xtkA1 PHE 47 H 0.33 0.20 0.06 -0.55 8.34 8.38 1xtkA1 PHE 47 HA -0.62 0.13 0.53 -0.75 4.62 3.90 1xtkA1 PHE 47 HB2 -0.09 0.04 0.01 -0.04 3.15 3.07 1xtkA1 PHE 47 HB3 0.12 0.00 0.05 -0.04 3.06 3.20 1xtkA1 PHE 47 HD2 0.05 -0.01 -0.03 -0.04 7.28 7.25 1xtkA1 PHE 47 HE2 0.07 -0.03 -0.18 -0.04 7.38 7.20 1xtkA1 PHE 47 HZ 0.37 -0.04 -0.17 -0.04 7.32 7.44 1xtkA1 ARG 48 H -0.05 0.25 -0.37 -0.55 8.46 7.73 1xtkA1 ARG 48 HA -0.00 0.06 0.37 -0.75 4.34 4.01 1xtkA1 ARG 48 HB2 -0.03 -0.00 0.06 -0.04 1.90 1.89 1xtkA1 ARG 48 HB3 -0.06 0.11 0.01 -0.04 1.80 1.81 1xtkA1 ARG 48 HG2 -0.04 0.03 -0.18 -0.04 1.67 1.43 1xtkA1 ARG 48 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.61 1xtkA1 ARG 48 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 1xtkA1 ARG 48 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.13 1xtkA1 ASP 49 H -0.25 0.29 -0.43 -0.55 8.40 7.47 1xtkA1 ASP 49 HA -0.06 0.12 0.51 -0.75 4.63 4.45 1xtkA1 ASP 49 HB2 -0.29 0.07 -0.01 -0.04 2.71 2.44 1xtkA1 ASP 49 HB3 -0.09 0.00 0.08 -0.04 2.70 2.65 1xtkA1 PHE 50 H -0.10 0.40 -0.52 -0.55 8.34 7.57 1xtkA1 PHE 50 HA -0.01 0.09 0.43 -0.75 4.62 4.38 1xtkA1 PHE 50 HB2 0.02 0.26 0.05 -0.04 3.15 3.44 1xtkA1 PHE 50 HB3 0.00 -0.02 -0.05 -0.04 3.06 2.96 1xtkA1 PHE 50 HD2 0.05 0.04 -0.06 -0.04 7.28 7.27 1xtkA1 PHE 50 HE2 -0.36 -0.02 -0.08 -0.04 7.38 6.88 1xtkA1 PHE 50 HZ -0.64 -0.10 -0.29 -0.04 7.32 6.25 1xtkA1 LEU 51 H 0.07 0.21 -0.56 -0.55 8.37 7.55 1xtkA1 LEU 51 HA 0.04 0.02 0.25 -0.75 4.35 3.90 1xtkA1 LEU 51 HB2 0.07 0.22 -0.09 -0.04 1.64 1.79 1xtkA1 LEU 51 HB3 0.04 -0.05 0.11 -0.04 1.64 1.70 1xtkA1 LEU 51 HG 0.05 0.11 -0.27 -0.04 1.64 1.49 1xtkA1 LEU 51 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1xtkA1 LEU 51 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1xtkA1 LEU 52 H 0.06 0.08 -0.07 -0.55 8.37 7.90 1xtkA1 LEU 52 HA 0.03 0.25 0.81 -0.75 4.35 4.69 1xtkA1 LEU 52 HB2 0.04 -0.07 -0.09 -0.04 1.64 1.48 1xtkA1 LEU 52 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.55 1xtkA1 LEU 52 HG 0.20 -0.05 -0.35 -0.04 1.64 1.40 1xtkA1 LEU 52 HD13 0.11 -0.03 -0.13 -0.04 0.93 0.84 1xtkA1 LEU 52 HD23 0.02 0.06 -0.23 -0.04 0.89 0.70 1xtkA1 LYS 53 H 0.01 0.21 0.12 -0.55 8.42 8.21 1xtkA1 LYS 53 HA 0.01 0.12 0.36 -0.75 4.32 4.05 1xtkA1 LYS 53 HB2 0.01 -0.17 0.03 -0.04 1.87 1.70 1xtkA1 LYS 53 HB3 0.01 0.02 0.12 -0.04 1.79 1.89 1xtkA1 LYS 53 HG2 0.01 0.08 0.13 -0.04 1.46 1.63 1xtkA1 LYS 53 HG3 0.01 -0.03 0.19 -0.04 1.46 1.58 1xtkA1 LYS 53 HD2 0.01 0.21 0.11 -0.04 1.69 1.98 1xtkA1 LYS 53 HD3 0.01 -0.13 0.02 -0.04 1.68 1.54 1xtkA1 LYS 53 HE2 0.00 0.06 0.05 -0.04 2.99 3.06 1xtkA1 LYS 53 HE3 0.01 -0.13 0.06 -0.04 2.99 2.89 1xtkA1 PRO 54 HA -0.02 0.09 0.49 -0.51 4.44 4.49 1xtkA1 PRO 54 HB2 -0.02 0.01 0.11 -0.04 2.28 2.34 1xtkA1 PRO 54 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 1xtkA1 PRO 54 HG2 -0.01 0.06 0.10 -0.04 2.03 2.13 1xtkA1 PRO 54 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1xtkA1 PRO 54 HD2 -0.00 0.10 0.23 -0.04 3.68 3.97 1xtkA1 PRO 54 HD3 -0.00 0.19 0.19 -0.04 3.65 3.99 1xtkA1 GLU 55 H 0.00 0.19 -0.15 -0.55 8.60 8.09 1xtkA1 GLU 55 HA -0.01 0.04 0.37 -0.75 4.29 3.93 1xtkA1 GLU 55 HB2 0.11 0.02 -0.17 -0.04 2.09 2.01 1xtkA1 GLU 55 HB3 0.07 0.10 0.10 -0.04 1.99 2.22 1xtkA1 GLU 55 HG2 0.03 -0.03 -0.06 -0.04 2.34 2.24 1xtkA1 GLU 55 HG3 0.04 0.12 0.01 -0.04 2.34 2.46 1xtkA1 LEU 56 H 0.01 0.27 -0.48 -0.55 8.37 7.62 1xtkA1 LEU 56 HA 0.04 0.18 0.50 -0.75 4.35 4.32 1xtkA1 LEU 56 HB2 -0.02 0.18 -0.03 -0.04 1.64 1.73 1xtkA1 LEU 56 HB3 -0.07 -0.05 -0.08 -0.04 1.64 1.40 1xtkA1 LEU 56 HG 0.01 -0.04 -0.08 -0.04 1.64 1.49 1xtkA1 LEU 56 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1xtkA1 LEU 56 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1xtkA1 LEU 57 H -0.02 0.43 -0.16 -0.55 8.37 8.08 1xtkA1 LEU 57 HA -0.09 -0.00 0.36 -0.75 4.35 3.86 1xtkA1 LEU 57 HB2 -0.03 0.15 0.14 -0.04 1.64 1.86 1xtkA1 LEU 57 HB3 -0.04 -0.02 -0.06 -0.04 1.64 1.48 1xtkA1 LEU 57 HG -0.01 -0.11 -0.07 -0.04 1.64 1.41 1xtkA1 LEU 57 HD13 0.02 0.07 -0.18 -0.04 0.93 0.80 1xtkA1 LEU 57 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1xtkA1 ARG 58 H -0.04 0.52 -0.19 -0.55 8.46 8.19 1xtkA1 ARG 58 HA -0.08 0.03 0.39 -0.75 4.34 3.93 1xtkA1 ARG 58 HB2 -0.21 0.04 0.06 -0.04 1.90 1.76 1xtkA1 ARG 58 HB3 -0.27 0.10 0.07 -0.04 1.80 1.65 1xtkA1 ARG 58 HG2 -0.27 -0.03 -0.16 -0.04 1.67 1.17 1xtkA1 ARG 58 HG3 -0.25 -0.02 0.01 -0.04 1.67 1.37 1xtkA1 ARG 58 HD2 -2.30 0.03 -0.06 -0.04 3.22 0.85 1xtkA1 ARG 58 HD3 -0.77 -0.01 -0.05 -0.04 3.22 2.34 1xtkA1 ALA 59 H 0.16 0.45 -0.22 -0.55 8.40 8.25 1xtkA1 ALA 59 HA 0.29 0.02 0.40 -0.75 4.34 4.29 1xtkA1 ALA 59 HB3 0.19 0.05 0.10 -0.04 1.41 1.71 1xtkA1 ILE 60 H -0.05 0.43 -0.40 -0.55 8.25 7.69 1xtkA1 ILE 60 HA -0.14 0.00 0.41 -0.75 4.18 3.71 1xtkA1 ILE 60 HB -0.32 0.14 0.11 -0.04 1.89 1.78 1xtkA1 ILE 60 HG12 -0.65 -0.10 -0.02 -0.04 1.49 0.67 1xtkA1 ILE 60 HG13 -0.25 0.49 0.06 -0.04 1.21 1.47 1xtkA1 ILE 60 HG23 -1.22 -0.05 -0.12 -0.04 0.93 -0.50 1xtkA1 ILE 60 HD13 -0.49 -0.04 -0.12 -0.04 0.88 0.18 1xtkA1 VAL 61 H -0.11 0.54 -0.16 -0.55 8.24 7.97 1xtkA1 VAL 61 HA -0.13 -0.04 0.40 -0.75 4.13 3.61 1xtkA1 VAL 61 HB -0.05 0.15 0.15 -0.04 2.12 2.33 1xtkA1 VAL 61 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.81 1xtkA1 VAL 61 HG23 -0.07 0.08 0.03 -0.04 0.95 0.95 1xtkA1 ASP 62 H 0.01 0.45 -0.31 -0.55 8.40 8.00 1xtkA1 ASP 62 HA 0.03 0.04 0.42 -0.75 4.63 4.36 1xtkA1 ASP 62 HB2 0.11 0.11 0.13 -0.04 2.71 3.02 1xtkA1 ASP 62 HB3 0.06 -0.07 0.01 -0.04 2.70 2.66 1xtkA1 CYS 63 H -0.03 0.30 -0.47 -0.55 8.50 7.75 1xtkA1 CYS 63 HA 0.06 0.04 0.55 -0.75 4.58 4.48 1xtkA1 CYS 63 HB2 0.07 0.11 0.05 -0.04 2.97 3.16 1xtkA1 CYS 63 HB3 0.41 -0.13 0.05 -0.04 2.97 3.26 1xtkA1 GLY 64 H 0.01 0.28 -0.66 -0.55 8.43 7.51 1xtkA1 GLY 64 HA2 0.06 0.09 0.22 -0.51 4.01 3.87 1xtkA1 GLY 64 HA3 0.12 0.06 0.33 -0.51 4.01 4.01 1xtkA1 PHE 65 H -0.17 0.30 -0.11 -0.55 8.34 7.81 1xtkA1 PHE 65 HA 0.08 0.06 0.50 -0.75 4.62 4.51 1xtkA1 PHE 65 HB2 0.13 -0.04 0.01 -0.04 3.15 3.21 1xtkA1 PHE 65 HB3 0.04 0.21 -0.11 -0.04 3.06 3.15 1xtkA1 PHE 65 HD2 0.16 0.11 -0.41 -0.04 7.28 7.09 1xtkA1 PHE 65 HE2 0.07 -0.03 -0.08 -0.04 7.38 7.29 1xtkA1 PHE 65 HZ 0.35 -0.06 -0.06 -0.04 7.32 7.51 1xtkA1 GLU 66 H 0.17 0.22 0.00 -0.55 8.60 8.44 1xtkA1 GLU 66 HA 0.21 0.12 0.73 -0.75 4.29 4.60 1xtkA1 GLU 66 HB2 0.08 0.03 0.10 -0.04 2.09 2.27 1xtkA1 GLU 66 HB3 0.05 0.07 0.22 -0.04 1.99 2.29 1xtkA1 GLU 66 HG2 -0.02 -0.00 -0.06 -0.04 2.34 2.21 1xtkA1 GLU 66 HG3 0.00 -0.04 -0.08 -0.04 2.34 2.18 1xtkA1 HIS 67 H 0.46 0.13 -0.62 -0.55 8.41 7.83 1xtkA1 HIS 67 HA 0.02 0.24 0.81 -0.75 4.63 4.94 1xtkA1 HIS 67 HB2 0.11 -0.09 -0.06 -0.04 3.26 3.18 1xtkA1 HIS 67 HB3 0.10 0.00 0.04 -0.04 3.20 3.29 1xtkA1 HIS 67 HD2 0.04 -0.04 -0.09 -0.04 6.97 6.83 1xtkA1 HIS 67 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.69 1xtkA1 PRO 68 HA -0.08 -0.03 0.43 -0.51 4.44 4.25 1xtkA1 PRO 68 HB2 -0.93 0.07 -0.06 -0.04 2.28 1.32 1xtkA1 PRO 68 HB3 -0.58 -0.05 -0.03 -0.04 2.02 1.32 1xtkA1 PRO 68 HG2 -1.17 0.19 -0.29 -0.04 2.03 0.72 1xtkA1 PRO 68 HG3 -2.85 -0.02 -0.23 -0.04 2.03 -1.10 1xtkA1 PRO 68 HD2 -0.35 0.17 0.06 -0.04 3.68 3.52 1xtkA1 PRO 68 HD3 -0.41 0.15 -0.30 -0.04 3.65 3.05 1xtkA1 SER 69 H 0.05 0.03 0.13 -0.55 8.46 8.13 1xtkA1 SER 69 HA 0.10 0.23 0.54 -0.75 4.49 4.61 1xtkA1 SER 69 HB2 0.07 -0.14 0.21 -0.04 3.95 4.05 1xtkA1 SER 69 HB3 0.07 0.05 0.07 -0.04 3.93 4.09 1xtkA1 GLU 70 H 0.09 0.18 0.16 -0.55 8.60 8.49 1xtkA1 GLU 70 HA 0.21 0.20 0.49 -0.75 4.29 4.44 1xtkA1 GLU 70 HB2 0.09 0.10 0.11 -0.04 2.09 2.35 1xtkA1 GLU 70 HB3 0.08 -0.05 0.09 -0.04 1.99 2.06 1xtkA1 GLU 70 HG2 0.06 0.02 -0.00 -0.04 2.34 2.37 1xtkA1 GLU 70 HG3 0.08 -0.04 -0.09 -0.04 2.34 2.25 1xtkA1 VAL 71 H 0.07 0.13 -0.05 -0.55 8.24 7.83 1xtkA1 VAL 71 HA 0.07 0.12 0.33 -0.75 4.13 3.89 1xtkA1 VAL 71 HB 0.07 0.01 0.03 -0.04 2.12 2.19 1xtkA1 VAL 71 HG13 0.05 -0.00 -0.21 -0.04 0.97 0.77 1xtkA1 VAL 71 HG23 0.11 -0.01 -0.09 -0.04 0.95 0.93 1xtkA1 GLN 72 H 0.04 0.09 -0.53 -0.55 8.47 7.52 1xtkA1 GLN 72 HA -0.06 0.03 0.51 -0.75 4.36 4.09 1xtkA1 GLN 72 HB2 -0.07 0.15 0.02 -0.04 2.15 2.21 1xtkA1 GLN 72 HB3 -0.11 0.06 -0.02 -0.04 2.02 1.91 1xtkA1 GLN 72 HG2 0.01 0.05 -0.02 -0.04 2.40 2.40 1xtkA1 GLN 72 HG3 0.04 -0.07 -0.02 -0.04 2.39 2.29 1xtkA1 GLN 72 HE21 0.37 0.01 0.00 -0.04 6.97 7.31 1xtkA1 GLN 72 HE22 0.10 0.22 0.10 -0.04 7.69 8.06 1xtkA1 HIS 73 H 0.07 0.37 -0.12 -0.55 8.41 8.19 1xtkA1 HIS 73 HA 0.30 0.07 0.37 -0.75 4.63 4.62 1xtkA1 HIS 73 HB2 0.06 0.02 0.11 -0.04 3.26 3.41 1xtkA1 HIS 73 HB3 0.07 0.01 -0.04 -0.04 3.20 3.20 1xtkA1 HIS 73 HD2 0.02 -0.00 -0.27 -0.04 6.97 6.67 1xtkA1 HIS 73 HE1 -0.31 0.04 -0.03 -0.04 7.75 7.41 1xtkA1 GLU 74 H 0.10 0.23 -0.51 -0.55 8.60 7.88 1xtkA1 GLU 74 HA 0.07 0.16 0.56 -0.75 4.29 4.32 1xtkA1 GLU 74 HB2 0.05 -0.01 -0.04 -0.04 2.09 2.06 1xtkA1 GLU 74 HB3 0.04 -0.04 0.01 -0.04 1.99 1.96 1xtkA1 GLU 74 HG2 0.10 0.28 0.05 -0.04 2.34 2.73 1xtkA1 GLU 74 HG3 0.06 -0.12 -0.08 -0.04 2.34 2.16 1xtkA1 CYS 75 H -0.00 0.12 -0.26 -0.55 8.50 7.82 1xtkA1 CYS 75 HA -0.01 0.23 1.08 -0.75 4.58 5.12 1xtkA1 CYS 75 HB2 0.06 0.00 0.10 -0.04 2.97 3.08 1xtkA1 CYS 75 HB3 0.08 -0.06 -0.08 -0.04 2.97 2.87 1xtkA1 ILE 76 H -0.18 0.41 0.19 -0.55 8.25 8.12 1xtkA1 ILE 76 HA -0.16 -0.01 0.41 -0.75 4.18 3.67 1xtkA1 ILE 76 HB -1.06 0.17 0.11 -0.04 1.89 1.07 1xtkA1 ILE 76 HG12 -0.26 0.01 0.11 -0.04 1.49 1.31 1xtkA1 ILE 76 HG13 -0.30 -0.09 0.17 -0.04 1.21 0.95 1xtkA1 ILE 76 HG23 -0.60 0.01 -0.13 -0.04 0.93 0.17 1xtkA1 ILE 76 HD13 -0.45 -0.01 -0.05 -0.04 0.88 0.33 1xtkA1 PRO 77 HA -0.01 0.14 0.41 -0.51 4.44 4.47 1xtkA1 PRO 77 HB2 0.03 -0.01 -0.03 -0.04 2.28 2.23 1xtkA1 PRO 77 HB3 0.06 0.05 0.01 -0.04 2.02 2.09 1xtkA1 PRO 77 HG2 0.14 0.15 0.03 -0.04 2.03 2.31 1xtkA1 PRO 77 HG3 0.17 0.03 -0.00 -0.04 2.03 2.19 1xtkA1 PRO 77 HD2 -0.04 0.08 -0.37 -0.04 3.68 3.31 1xtkA1 PRO 77 HD3 -0.30 0.10 0.05 -0.04 3.65 3.46 1xtkA1 GLN 78 H -0.01 0.19 -0.23 -0.55 8.47 7.88 1xtkA1 GLN 78 HA 0.01 0.10 0.48 -0.75 4.36 4.19 1xtkA1 GLN 78 HB2 -0.00 0.05 -0.01 -0.04 2.15 2.15 1xtkA1 GLN 78 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 1xtkA1 GLN 78 HG2 0.00 0.09 0.03 -0.04 2.40 2.47 1xtkA1 GLN 78 HG3 0.00 -0.02 0.02 -0.04 2.39 2.34 1xtkA1 GLN 78 HE21 0.02 -0.00 -0.06 -0.04 6.97 6.89 1xtkA1 GLN 78 HE22 0.02 0.06 -0.03 -0.04 7.69 7.70 1xtkA1 ALA 79 H -0.01 0.51 -0.13 -0.55 8.40 8.24 1xtkA1 ALA 79 HA 0.05 0.10 0.34 -0.75 4.34 4.08 1xtkA1 ALA 79 HB3 0.04 -0.03 -0.01 -0.04 1.41 1.38 1xtkA1 ILE 80 H -0.02 0.65 -0.15 -0.55 8.25 8.17 1xtkA1 ILE 80 HA -0.01 0.03 0.44 -0.75 4.18 3.89 1xtkA1 ILE 80 HB -0.01 0.15 0.10 -0.04 1.89 2.09 1xtkA1 ILE 80 HG12 -0.09 0.25 0.13 -0.04 1.49 1.73 1xtkA1 ILE 80 HG13 -0.06 0.03 -0.05 -0.04 1.21 1.09 1xtkA1 ILE 80 HG23 0.01 0.01 -0.07 -0.04 0.93 0.85 1xtkA1 ILE 80 HD13 -0.05 -0.05 -0.02 -0.04 0.88 0.72 1xtkA1 LEU 81 H 0.02 0.25 -0.50 -0.55 8.37 7.59 1xtkA1 LEU 81 HA 0.03 0.14 0.62 -0.75 4.35 4.39 1xtkA1 LEU 81 HB2 0.03 0.03 0.11 -0.04 1.64 1.77 1xtkA1 LEU 81 HB3 0.03 -0.06 0.15 -0.04 1.64 1.72 1xtkA1 LEU 81 HG 0.02 0.33 0.13 -0.04 1.64 2.08 1xtkA1 LEU 81 HD13 0.02 -0.04 0.01 -0.04 0.93 0.88 1xtkA1 LEU 81 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 1xtkA1 GLY 82 H 0.06 0.44 -0.35 -0.55 8.43 8.04 1xtkA1 GLY 82 HA2 0.13 0.03 0.28 -0.51 4.01 3.94 1xtkA1 GLY 82 HA3 0.08 0.10 0.62 -0.51 4.01 4.30 1xtkA1 MET 83 H 0.05 0.26 -0.10 -0.55 8.47 8.14 1xtkA1 MET 83 HA 0.03 0.04 0.47 -0.75 4.52 4.31 1xtkA1 MET 83 HB2 0.02 0.02 0.05 -0.04 2.15 2.20 1xtkA1 MET 83 HB3 0.02 -0.03 -0.11 -0.04 2.03 1.87 1xtkA1 MET 83 HG2 0.01 0.00 -0.01 -0.04 2.63 2.59 1xtkA1 MET 83 HG3 0.02 -0.11 0.15 -0.04 2.56 2.57 1xtkA1 MET 83 HE3 0.02 0.01 0.00 -0.04 2.10 2.09 1xtkA1 ASP 84 H 0.03 0.07 0.20 -0.55 8.40 8.15 1xtkA1 ASP 84 HA 0.05 0.25 0.73 -0.75 4.63 4.90 1xtkA1 ASP 84 HB2 0.02 -0.09 0.16 -0.04 2.71 2.76 1xtkA1 ASP 84 HB3 0.02 -0.04 0.06 -0.04 2.70 2.70 1xtkA1 VAL 85 H -0.00 0.48 0.44 -0.55 8.24 8.60 1xtkA1 VAL 85 HA -0.08 0.23 1.10 -0.75 4.13 4.63 1xtkA1 VAL 85 HB -0.09 -0.05 0.05 -0.04 2.12 1.98 1xtkA1 VAL 85 HG13 -0.24 -0.02 -0.22 -0.04 0.97 0.45 1xtkA1 VAL 85 HG23 -0.02 0.05 -0.34 -0.04 0.95 0.59 1xtkA1 LEU 86 H -0.16 0.78 0.27 -0.55 8.37 8.72 1xtkA1 LEU 86 HA -0.20 0.09 0.90 -0.75 4.35 4.39 1xtkA1 LEU 86 HB2 -0.10 0.04 -0.06 -0.04 1.64 1.48 1xtkA1 LEU 86 HB3 -0.20 -0.06 0.16 -0.04 1.64 1.50 1xtkA1 LEU 86 HG -0.07 0.03 -0.08 -0.04 1.64 1.48 1xtkA1 LEU 86 HD13 -0.04 -0.00 -0.13 -0.04 0.93 0.71 1xtkA1 LEU 86 HD23 -0.13 -0.02 -0.16 -0.04 0.89 0.54 1xtkA1 CYS 87 H -0.42 0.89 0.32 -0.55 8.50 8.73 1xtkA1 CYS 87 HA -0.34 0.44 1.22 -0.75 4.58 5.14 1xtkA1 CYS 87 HB2 -0.33 0.05 -0.08 -0.04 2.97 2.57 1xtkA1 CYS 87 HB3 -0.74 -0.04 0.12 -0.04 2.97 2.27 1xtkA1 GLN 88 H -0.36 0.55 0.26 -0.55 8.47 8.38 1xtkA1 GLN 88 HA 0.01 0.19 0.96 -0.75 4.36 4.76 1xtkA1 GLN 88 HB2 0.01 -0.07 -0.04 -0.04 2.15 2.02 1xtkA1 GLN 88 HB3 0.28 0.02 0.19 -0.04 2.02 2.47 1xtkA1 GLN 88 HG2 0.10 0.24 -0.27 -0.04 2.40 2.43 1xtkA1 GLN 88 HG3 0.13 -0.20 -0.47 -0.04 2.39 1.81 1xtkA1 GLN 88 HE21 0.09 -0.08 0.01 -0.04 6.97 6.95 1xtkA1 GLN 88 HE22 0.10 0.47 -0.01 -0.04 7.69 8.21 1xtkA1 ALA 89 H 0.08 -0.00 -0.09 -0.55 8.40 7.84 1xtkA1 ALA 89 HA 0.08 0.46 0.98 -0.75 4.34 5.10 1xtkA1 ALA 89 HB3 0.10 -0.02 -0.03 -0.04 1.41 1.42 1xtkA1 LYS 90 H 0.08 0.15 -0.06 -0.55 8.42 8.04 1xtkA1 LYS 90 HA 0.05 -0.05 0.53 -0.75 4.32 4.10 1xtkA1 LYS 90 HB2 0.05 0.25 -0.24 -0.04 1.87 1.88 1xtkA1 LYS 90 HB3 0.04 -0.02 -0.00 -0.04 1.79 1.77 1xtkA1 LYS 90 HG2 0.02 0.02 -0.04 -0.04 1.46 1.43 1xtkA1 LYS 90 HG3 0.02 -0.03 -0.06 -0.04 1.46 1.36 1xtkA1 LYS 90 HD2 0.03 -0.03 0.05 -0.04 1.69 1.69 1xtkA1 LYS 90 HD3 0.04 -0.18 0.18 -0.04 1.68 1.67 1xtkA1 LYS 90 HE2 0.05 0.42 0.24 -0.04 2.99 3.66 1xtkA1 LYS 90 HE3 0.04 -0.07 0.08 -0.04 2.99 3.00 1xtkA1 SER 91 H 0.05 0.04 0.09 -0.55 8.46 8.10 1xtkA1 SER 91 HA 0.05 -0.04 0.31 -0.75 4.49 4.05 1xtkA1 SER 91 HB2 0.03 -0.02 0.09 -0.04 3.95 4.01 1xtkA1 SER 91 HB3 0.04 -0.05 0.14 -0.04 3.93 4.02 1xtkA1 GLY 92 H 0.01 0.01 0.19 -0.55 8.43 8.10 1xtkA1 GLY 92 HA2 0.01 0.01 0.38 -0.51 4.01 3.90 1xtkA1 GLY 92 HA3 0.01 0.17 0.65 -0.51 4.01 4.33 1xtkA1 MET 93 H 0.01 0.19 0.16 -0.55 8.47 8.29 1xtkA1 MET 93 HA 0.02 0.11 0.32 -0.75 4.52 4.21 1xtkA1 MET 93 HB2 0.03 0.17 -0.14 -0.04 2.15 2.17 1xtkA1 MET 93 HB3 0.04 -0.01 -0.07 -0.04 2.03 1.94 1xtkA1 MET 93 HG2 0.05 -0.01 0.03 -0.04 2.63 2.65 1xtkA1 MET 93 HG3 0.05 -0.11 0.16 -0.04 2.56 2.61 1xtkA1 MET 93 HE3 0.03 0.02 -0.06 -0.04 2.10 2.04 1xtkA1 GLY 94 H -0.02 -0.06 -0.80 -0.55 8.43 7.00 1xtkA1 GLY 94 HA2 -0.03 -0.02 0.22 -0.51 4.01 3.67 1xtkA1 GLY 94 HA3 0.03 0.15 0.42 -0.51 4.01 4.10 1xtkA1 LYS 95 H -0.03 0.73 0.02 -0.55 8.42 8.59 1xtkA1 LYS 95 HA -0.01 0.15 0.35 -0.75 4.32 4.06 1xtkA1 LYS 95 HB2 0.03 0.24 -0.06 -0.04 1.87 2.05 1xtkA1 LYS 95 HB3 -0.01 -0.17 0.05 -0.04 1.79 1.61 1xtkA1 LYS 95 HG2 0.11 0.02 -0.15 -0.04 1.46 1.40 1xtkA1 LYS 95 HG3 0.18 0.07 -0.09 -0.04 1.46 1.58 1xtkA1 LYS 95 HD2 0.24 0.01 -0.16 -0.04 1.69 1.74 1xtkA1 LYS 95 HD3 0.11 -0.03 -0.34 -0.04 1.68 1.38 1xtkA1 LYS 95 HE2 0.06 -0.03 -0.08 -0.04 2.99 2.89 1xtkA1 LYS 95 HE3 0.12 0.06 -0.13 -0.04 2.99 3.00 1xtkA1 THR 96 H -0.19 0.09 -0.01 -0.55 8.28 7.62 1xtkA1 THR 96 HA -1.12 0.13 0.40 -0.75 4.39 3.05 1xtkA1 THR 96 HB -0.53 0.09 0.04 -0.04 4.32 3.88 1xtkA1 THR 96 HG23 -0.01 -0.02 0.02 -0.04 1.22 1.17 1xtkA1 ALA 97 H -0.24 0.04 -0.62 -0.55 8.40 7.04 1xtkA1 ALA 97 HA -0.21 0.10 0.36 -0.75 4.34 3.84 1xtkA1 ALA 97 HB3 0.00 0.07 -0.02 -0.04 1.41 1.43 1xtkA1 VAL 98 H -0.30 0.28 -0.51 -0.55 8.24 7.17 1xtkA1 VAL 98 HA -0.14 0.07 0.38 -0.75 4.13 3.69 1xtkA1 VAL 98 HB -0.09 0.09 0.09 -0.04 2.12 2.18 1xtkA1 VAL 98 HG13 0.14 0.00 -0.21 -0.04 0.97 0.86 1xtkA1 VAL 98 HG23 -0.00 0.01 0.01 -0.04 0.95 0.93 1xtkA1 PHE 99 H -0.63 0.15 -0.21 -0.55 8.34 7.10 1xtkA1 PHE 99 HA -0.01 0.18 0.48 -0.75 4.62 4.51 1xtkA1 PHE 99 HB2 0.03 0.08 -0.04 -0.04 3.15 3.18 1xtkA1 PHE 99 HB3 -0.08 -0.01 -0.06 -0.04 3.06 2.87 1xtkA1 PHE 99 HD2 -0.80 0.04 -0.27 -0.04 7.28 6.21 1xtkA1 PHE 99 HE2 -0.23 -0.07 -0.10 -0.04 7.38 6.93 1xtkA1 PHE 99 HZ -0.11 -0.10 -0.06 -0.04 7.32 7.01 1xtkA1 VAL 100 H -0.63 0.28 -0.28 -0.55 8.24 7.05 1xtkA1 VAL 100 HA -0.46 0.09 0.36 -0.75 4.13 3.36 1xtkA1 VAL 100 HB -0.33 -0.06 0.06 -0.04 2.12 1.75 1xtkA1 VAL 100 HG13 -0.33 0.01 -0.25 -0.04 0.97 0.36 1xtkA1 VAL 100 HG23 -0.87 0.04 -0.08 -0.04 0.95 -0.00 1xtkA1 LEU 101 H -0.26 0.49 -0.24 -0.55 8.37 7.82 1xtkA1 LEU 101 HA -0.17 0.09 0.47 -0.75 4.35 3.99 1xtkA1 LEU 101 HB2 -0.21 0.10 0.15 -0.04 1.64 1.63 1xtkA1 LEU 101 HB3 -0.19 -0.00 -0.05 -0.04 1.64 1.36 1xtkA1 LEU 101 HG -0.62 -0.02 0.05 -0.04 1.64 1.02 1xtkA1 LEU 101 HD13 -0.32 -0.02 -0.07 -0.04 0.93 0.49 1xtkA1 LEU 101 HD23 -0.75 -0.00 -0.06 -0.04 0.89 0.04 1xtkA1 ALA 102 H -0.08 0.52 -0.03 -0.55 8.40 8.25 1xtkA1 ALA 102 HA -0.05 0.07 0.31 -0.75 4.34 3.91 1xtkA1 ALA 102 HB3 0.00 0.02 -0.11 -0.04 1.41 1.28 1xtkA1 THR 103 H 0.01 0.22 -0.62 -0.55 8.28 7.35 1xtkA1 THR 103 HA -0.28 0.11 0.42 -0.75 4.39 3.89 1xtkA1 THR 103 HB 0.18 0.71 0.17 -0.04 4.32 5.33 1xtkA1 THR 103 HG23 0.31 -0.02 -0.17 -0.04 1.22 1.29 1xtkA1 LEU 104 H 0.04 0.38 -0.17 -0.55 8.37 8.07 1xtkA1 LEU 104 HA 0.06 0.02 0.43 -0.75 4.35 4.11 1xtkA1 LEU 104 HB2 0.02 0.05 0.19 -0.04 1.64 1.86 1xtkA1 LEU 104 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.59 1xtkA1 LEU 104 HG 0.25 0.15 0.06 -0.04 1.64 2.06 1xtkA1 LEU 104 HD13 0.14 -0.01 -0.19 -0.04 0.93 0.83 1xtkA1 LEU 104 HD23 0.16 -0.02 -0.05 -0.04 0.89 0.94 1xtkA1 GLN 105 H -0.03 0.52 -0.24 -0.55 8.47 8.18 1xtkA1 GLN 105 HA -0.00 -0.08 0.43 -0.75 4.36 3.96 1xtkA1 GLN 105 HB2 -0.02 -0.13 0.07 -0.04 2.15 2.04 1xtkA1 GLN 105 HB3 -0.03 0.15 0.12 -0.04 2.02 2.22 1xtkA1 GLN 105 HG2 -0.00 0.03 0.02 -0.04 2.40 2.41 1xtkA1 GLN 105 HG3 0.00 0.10 -0.21 -0.04 2.39 2.24 1xtkA1 GLN 105 HE21 0.02 -0.14 0.09 -0.04 6.97 6.90 1xtkA1 GLN 105 HE22 0.02 0.09 0.07 -0.04 7.69 7.82 1xtkA1 GLN 106 H -0.05 0.24 -0.30 -0.55 8.47 7.81 1xtkA1 GLN 106 HA 0.03 0.13 0.72 -0.75 4.36 4.48 1xtkA1 GLN 106 HB2 -0.15 0.00 0.04 -0.04 2.15 2.01 1xtkA1 GLN 106 HB3 0.13 -0.07 0.09 -0.04 2.02 2.13 1xtkA1 GLN 106 HG2 0.05 0.04 0.04 -0.04 2.40 2.49 1xtkA1 GLN 106 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 1xtkA1 GLN 106 HE21 0.02 -0.11 -0.10 -0.04 6.97 6.74 1xtkA1 GLN 106 HE22 -0.12 0.48 -0.13 -0.04 7.69 7.88 1xtkA1 LEU 107 H -0.01 0.18 -0.33 -0.55 8.37 7.66 1xtkA1 LEU 107 HA 0.07 -0.06 0.36 -0.75 4.35 3.96 1xtkA1 LEU 107 HB2 0.01 0.12 0.14 -0.04 1.64 1.87 1xtkA1 LEU 107 HB3 -0.00 0.10 0.15 -0.04 1.64 1.84 1xtkA1 LEU 107 HG -0.06 -0.02 -0.24 -0.04 1.64 1.28 1xtkA1 LEU 107 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.82 1xtkA1 LEU 107 HD23 -0.01 -0.04 -0.04 -0.04 0.89 0.76 1xtkA1 GLU 108 H 0.06 0.13 0.11 -0.55 8.60 8.35 1xtkA1 GLU 108 HA -0.00 0.15 0.74 -0.75 4.29 4.42 1xtkA1 GLU 108 HB2 0.03 -0.04 0.25 -0.04 2.09 2.29 1xtkA1 GLU 108 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 1xtkA1 GLU 108 HG2 0.06 0.26 0.05 -0.04 2.34 2.67 1xtkA1 GLU 108 HG3 0.04 -0.05 0.07 -0.04 2.34 2.36 1xtkA1 PRO 109 HA -0.26 -0.04 0.38 -0.51 4.44 4.01 1xtkA1 PRO 109 HB2 -0.19 -0.02 0.05 -0.04 2.28 2.08 1xtkA1 PRO 109 HB3 -0.60 0.01 -0.03 -0.04 2.02 1.36 1xtkA1 PRO 109 HG2 -0.12 -0.00 -0.01 -0.04 2.03 1.86 1xtkA1 PRO 109 HG3 -0.18 -0.01 -0.06 -0.04 2.03 1.75 1xtkA1 PRO 109 HD2 -0.06 0.05 0.11 -0.04 3.68 3.74 1xtkA1 PRO 109 HD3 -0.04 0.66 -0.60 -0.04 3.65 3.63 1xtkA1 VAL 110 H 0.08 0.22 0.16 -0.55 8.24 8.15 1xtkA1 VAL 110 HA 0.02 0.10 0.91 -0.75 4.13 4.40 1xtkA1 VAL 110 HB 0.02 0.00 0.14 -0.04 2.12 2.23 1xtkA1 VAL 110 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 1xtkA1 VAL 110 HG23 -0.01 0.07 -0.13 -0.04 0.95 0.84 1xtkA1 THR 111 H 0.08 0.12 0.08 -0.55 8.28 8.02 1xtkA1 THR 111 HA 0.15 0.04 0.37 -0.75 4.39 4.19 1xtkA1 THR 111 HB 0.03 -0.01 0.11 -0.04 4.32 4.40 1xtkA1 THR 111 HG23 0.01 0.02 -0.06 -0.04 1.22 1.14 1xtkA1 GLY 112 H -0.08 0.21 0.12 -0.55 8.43 8.14 1xtkA1 GLY 112 HA2 -0.04 0.02 0.34 -0.51 4.01 3.81 1xtkA1 GLY 112 HA3 -0.03 0.07 0.53 -0.51 4.01 4.07 1xtkA1 GLN 113 H -0.00 0.57 -0.30 -0.55 8.47 8.19 1xtkA1 GLN 113 HA -0.01 0.15 1.04 -0.75 4.36 4.79 1xtkA1 GLN 113 HB2 -0.02 0.06 0.05 -0.04 2.15 2.19 1xtkA1 GLN 113 HB3 -0.06 0.02 -0.13 -0.04 2.02 1.82 1xtkA1 GLN 113 HG2 -0.46 0.00 -0.09 -0.04 2.40 1.81 1xtkA1 GLN 113 HG3 -0.18 0.05 -0.20 -0.04 2.39 2.01 1xtkA1 GLN 113 HE21 -0.12 -0.01 -0.01 -0.04 6.97 6.78 1xtkA1 GLN 113 HE22 -0.09 0.00 -0.02 -0.04 7.69 7.54 1xtkA1 VAL 114 H 0.09 0.16 0.13 -0.55 8.24 8.07 1xtkA1 VAL 114 HA 0.03 0.20 0.77 -0.75 4.13 4.38 1xtkA1 VAL 114 HB 0.07 0.02 0.11 -0.04 2.12 2.28 1xtkA1 VAL 114 HG13 0.04 -0.07 -0.25 -0.04 0.97 0.65 1xtkA1 VAL 114 HG23 0.04 0.05 -0.06 -0.04 0.95 0.95 1xtkA1 SER 115 H 0.09 0.63 0.39 -0.55 8.46 9.02 1xtkA1 SER 115 HA 0.09 0.29 0.86 -0.75 4.49 4.97 1xtkA1 SER 115 HB2 0.09 0.06 -0.02 -0.04 3.95 4.04 1xtkA1 SER 115 HB3 0.10 -0.00 0.11 -0.04 3.93 4.10 1xtkA1 VAL 116 H 0.05 0.32 0.23 -0.55 8.24 8.29 1xtkA1 VAL 116 HA 0.13 0.23 1.04 -0.75 4.13 4.77 1xtkA1 VAL 116 HB -0.06 -0.11 0.16 -0.04 2.12 2.07 1xtkA1 VAL 116 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.84 1xtkA1 VAL 116 HG23 0.12 0.01 -0.20 -0.04 0.95 0.84 1xtkA1 LEU 117 H 0.06 0.83 0.38 -0.55 8.37 9.09 1xtkA1 LEU 117 HA -0.01 0.23 1.05 -0.75 4.35 4.86 1xtkA1 LEU 117 HB2 0.08 0.04 -0.10 -0.04 1.64 1.61 1xtkA1 LEU 117 HB3 0.08 0.01 0.12 -0.04 1.64 1.81 1xtkA1 LEU 117 HG -0.09 -0.07 -0.31 -0.04 1.64 1.13 1xtkA1 LEU 117 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.80 1xtkA1 LEU 117 HD23 0.21 0.00 -0.16 -0.04 0.89 0.90 1xtkA1 VAL 118 H -0.06 0.57 0.31 -0.55 8.24 8.51 1xtkA1 VAL 118 HA -0.21 0.30 1.13 -0.75 4.13 4.58 1xtkA1 VAL 118 HB 0.03 -0.07 0.17 -0.04 2.12 2.21 1xtkA1 VAL 118 HG13 -0.20 -0.04 -0.16 -0.04 0.97 0.52 1xtkA1 VAL 118 HG23 0.10 0.02 -0.21 -0.04 0.95 0.83 1xtkA1 MET 119 H -0.22 0.81 0.44 -0.55 8.47 8.95 1xtkA1 MET 119 HA -0.01 0.34 1.19 -0.75 4.52 5.29 1xtkA1 MET 119 HB2 -0.11 0.02 0.07 -0.04 2.15 2.09 1xtkA1 MET 119 HB3 0.01 -0.08 0.07 -0.04 2.03 2.00 1xtkA1 MET 119 HG2 0.01 0.06 -0.19 -0.04 2.63 2.48 1xtkA1 MET 119 HG3 -0.10 0.01 -0.43 -0.04 2.56 2.00 1xtkA1 MET 119 HE3 0.05 0.02 -0.12 -0.04 2.10 2.01 1xtkA1 CYS 120 H 0.05 0.49 0.34 -0.55 8.50 8.83 1xtkA1 CYS 120 HA 0.06 0.37 0.68 -0.75 4.58 4.93 1xtkA1 CYS 120 HB2 0.08 -0.18 0.06 -0.04 2.97 2.90 1xtkA1 CYS 120 HB3 0.05 0.07 -0.13 -0.04 2.97 2.91 1xtkA1 HIS 121 H 0.17 0.15 0.18 -0.55 8.41 8.36 1xtkA1 HIS 121 HA 0.04 0.13 0.57 -0.75 4.63 4.62 1xtkA1 HIS 121 HB2 0.03 0.08 0.07 -0.04 3.26 3.41 1xtkA1 HIS 121 HB3 0.03 -0.11 0.18 -0.04 3.20 3.26 1xtkA1 HIS 121 HD2 0.02 -0.06 -0.07 -0.04 6.97 6.81 1xtkA1 HIS 121 HE1 0.02 0.01 0.05 -0.04 7.75 7.79 1xtkA1 THR 122 H 0.09 0.05 0.06 -0.55 8.28 7.94 1xtkA1 THR 122 HA -0.13 0.28 0.92 -0.75 4.39 4.70 1xtkA1 THR 122 HB -0.02 0.01 0.11 -0.04 4.32 4.37 1xtkA1 THR 122 HG23 0.12 0.04 0.01 -0.04 1.22 1.35 1xtkA1 ARG 123 H -0.12 0.25 0.20 -0.55 8.46 8.24 1xtkA1 ARG 123 HA -0.02 0.12 0.36 -0.75 4.34 4.04 1xtkA1 ARG 123 HB2 -1.09 0.08 0.04 -0.04 1.90 0.89 1xtkA1 ARG 123 HB3 -0.24 0.02 0.14 -0.04 1.80 1.68 1xtkA1 ARG 123 HG2 -0.21 -0.06 0.15 -0.04 1.67 1.51 1xtkA1 ARG 123 HG3 -0.36 0.01 -0.06 -0.04 1.67 1.22 1xtkA1 ARG 123 HD2 -0.61 0.07 -0.02 -0.04 3.22 2.63 1xtkA1 ARG 123 HD3 -0.27 0.03 0.04 -0.04 3.22 2.97 1xtkA1 GLU 124 H -0.09 0.09 -0.18 -0.55 8.60 7.87 1xtkA1 GLU 124 HA -0.06 0.16 0.42 -0.75 4.29 4.06 1xtkA1 GLU 124 HB2 -0.08 0.06 0.08 -0.04 2.09 2.11 1xtkA1 GLU 124 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 1xtkA1 GLU 124 HG2 -0.03 0.05 -0.01 -0.04 2.34 2.32 1xtkA1 GLU 124 HG3 0.02 -0.01 -0.17 -0.04 2.34 2.13 1xtkA1 LEU 125 H 0.03 0.11 -0.31 -0.55 8.37 7.65 1xtkA1 LEU 125 HA 0.08 0.09 0.44 -0.75 4.35 4.20 1xtkA1 LEU 125 HB2 0.06 -0.03 0.05 -0.04 1.64 1.68 1xtkA1 LEU 125 HB3 0.07 0.10 0.05 -0.04 1.64 1.82 1xtkA1 LEU 125 HG 0.10 0.08 -0.24 -0.04 1.64 1.53 1xtkA1 LEU 125 HD13 0.07 -0.01 0.03 -0.04 0.93 0.97 1xtkA1 LEU 125 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 1xtkA1 ALA 126 H 0.09 0.27 -0.28 -0.55 8.40 7.93 1xtkA1 ALA 126 HA 0.13 0.08 0.36 -0.75 4.34 4.15 1xtkA1 ALA 126 HB3 0.21 0.04 -0.09 -0.04 1.41 1.52 1xtkA1 PHE 127 H 0.26 0.59 -0.18 -0.55 8.34 8.46 1xtkA1 PHE 127 HA 0.17 0.06 0.34 -0.75 4.62 4.44 1xtkA1 PHE 127 HB2 0.08 0.03 0.09 -0.04 3.15 3.31 1xtkA1 PHE 127 HB3 0.01 0.10 0.18 -0.04 3.06 3.32 1xtkA1 PHE 127 HD2 0.13 0.01 -0.09 -0.04 7.28 7.29 1xtkA1 PHE 127 HE2 0.05 0.01 -0.05 -0.04 7.38 7.35 1xtkA1 PHE 127 HZ 0.03 0.03 -0.04 -0.04 7.32 7.30 1xtkA1 GLN 128 H 0.21 0.53 -0.14 -0.55 8.47 8.52 1xtkA1 GLN 128 HA -0.02 0.02 0.39 -0.75 4.36 4.00 1xtkA1 GLN 128 HB2 0.08 0.00 0.12 -0.04 2.15 2.31 1xtkA1 GLN 128 HB3 0.03 -0.05 -0.02 -0.04 2.02 1.95 1xtkA1 GLN 128 HG2 0.17 0.26 0.08 -0.04 2.40 2.88 1xtkA1 GLN 128 HG3 0.08 -0.06 -0.01 -0.04 2.39 2.35 1xtkA1 GLN 128 HE21 0.37 0.01 -0.04 -0.04 6.97 7.27 1xtkA1 GLN 128 HE22 0.35 0.01 -0.01 -0.04 7.69 8.01 1xtkA1 ILE 129 H 0.07 0.54 -0.29 -0.55 8.25 8.02 1xtkA1 ILE 129 HA 0.00 -0.02 0.38 -0.75 4.18 3.79 1xtkA1 ILE 129 HB 0.15 0.10 0.07 -0.04 1.89 2.17 1xtkA1 ILE 129 HG12 0.19 -0.10 -0.02 -0.04 1.49 1.51 1xtkA1 ILE 129 HG13 0.10 0.07 0.06 -0.04 1.21 1.40 1xtkA1 ILE 129 HG23 0.32 0.00 -0.18 -0.04 0.93 1.04 1xtkA1 ILE 129 HD13 0.18 -0.04 -0.17 -0.04 0.88 0.81 1xtkA1 SER 130 H 0.00 0.46 -0.33 -0.55 8.46 8.05 1xtkA1 SER 130 HA 0.16 0.09 0.39 -0.75 4.49 4.39 1xtkA1 SER 130 HB2 -0.08 0.00 -0.14 -0.04 3.95 3.69 1xtkA1 SER 130 HB3 -0.03 0.06 0.01 -0.04 3.93 3.93 1xtkA1 LYS 131 H -0.23 0.48 -0.07 -0.55 8.42 8.03 1xtkA1 LYS 131 HA -0.16 0.08 0.38 -0.75 4.32 3.86 1xtkA1 LYS 131 HB2 -0.19 0.06 0.08 -0.04 1.87 1.78 1xtkA1 LYS 131 HB3 -0.15 -0.07 0.05 -0.04 1.79 1.58 1xtkA1 LYS 131 HG2 -0.84 0.23 0.04 -0.04 1.46 0.85 1xtkA1 LYS 131 HG3 -0.38 -0.09 -0.01 -0.04 1.46 0.95 1xtkA1 LYS 131 HD2 -0.18 -0.01 0.02 -0.04 1.69 1.48 1xtkA1 LYS 131 HD3 -0.30 0.02 -0.06 -0.04 1.68 1.30 1xtkA1 LYS 131 HE2 -1.02 -0.01 -0.03 -0.04 2.99 1.89 1xtkA1 LYS 131 HE3 -0.07 -0.04 -0.02 -0.04 2.99 2.82 1xtkA1 GLU 132 H -0.10 0.29 -0.66 -0.55 8.60 7.59 1xtkA1 GLU 132 HA -0.27 0.03 0.48 -0.75 4.29 3.77 1xtkA1 GLU 132 HB2 -0.14 -0.02 0.02 -0.04 2.09 1.91 1xtkA1 GLU 132 HB3 -0.14 0.19 0.05 -0.04 1.99 2.05 1xtkA1 GLU 132 HG2 -0.08 0.06 -0.25 -0.04 2.34 2.03 1xtkA1 GLU 132 HG3 -0.48 -0.01 -0.00 -0.04 2.34 1.81 1xtkA1 TYR 133 H 0.06 0.35 -0.17 -0.55 8.29 7.97 1xtkA1 TYR 133 HA 0.06 0.03 0.35 -0.75 4.56 4.24 1xtkA1 TYR 133 HB2 -0.03 0.06 0.16 -0.04 3.06 3.21 1xtkA1 TYR 133 HB3 -0.01 0.04 -0.13 -0.04 2.98 2.84 1xtkA1 TYR 133 HD2 0.04 0.02 -0.11 -0.04 7.15 7.06 1xtkA1 TYR 133 HE2 0.12 0.01 -0.10 -0.04 6.85 6.84 1xtkA1 GLU 134 H 0.02 0.50 -0.24 -0.55 8.60 8.33 1xtkA1 GLU 134 HA -0.00 0.10 0.21 -0.75 4.29 3.84 1xtkA1 GLU 134 HB2 -0.08 0.08 0.06 -0.04 2.09 2.11 1xtkA1 GLU 134 HB3 -0.06 -0.00 -0.03 -0.04 1.99 1.86 1xtkA1 GLU 134 HG2 -0.04 0.02 -0.04 -0.04 2.34 2.23 1xtkA1 GLU 134 HG3 -0.06 0.27 -0.03 -0.04 2.34 2.48 1xtkA1 ARG 135 H -0.15 0.32 -0.36 -0.55 8.46 7.72 1xtkA1 ARG 135 HA -0.15 0.05 0.42 -0.75 4.34 3.90 1xtkA1 ARG 135 HB2 -0.39 0.03 0.20 -0.04 1.90 1.70 1xtkA1 ARG 135 HB3 -0.44 0.01 -0.04 -0.04 1.80 1.29 1xtkA1 ARG 135 HG2 -0.16 -0.02 0.01 -0.04 1.67 1.46 1xtkA1 ARG 135 HG3 -0.14 0.00 0.02 -0.04 1.67 1.50 1xtkA1 ARG 135 HD2 -0.11 -0.22 -0.03 -0.04 3.22 2.81 1xtkA1 ARG 135 HD3 -0.17 0.21 -0.15 -0.04 3.22 3.07 1xtkA1 PHE 136 H -0.22 0.60 -0.05 -0.55 8.34 8.11 1xtkA1 PHE 136 HA -0.06 0.03 0.38 -0.75 4.62 4.22 1xtkA1 PHE 136 HB2 -0.08 0.10 -0.00 -0.04 3.15 3.12 1xtkA1 PHE 136 HB3 -0.06 -0.02 0.05 -0.04 3.06 2.99 1xtkA1 PHE 136 HD2 -0.15 0.03 -0.17 -0.04 7.28 6.95 1xtkA1 PHE 136 HE2 -0.13 -0.06 -0.07 -0.04 7.38 7.08 1xtkA1 PHE 136 HZ 0.28 -0.06 -0.06 -0.04 7.32 7.45 1xtkA1 SER 137 H 0.02 0.25 -0.99 -0.55 8.46 7.19 1xtkA1 SER 137 HA 0.07 0.09 0.66 -0.75 4.49 4.55 1xtkA1 SER 137 HB2 0.11 0.04 -0.07 -0.04 3.95 3.99 1xtkA1 SER 137 HB3 0.03 0.07 -0.02 -0.04 3.93 3.97 1xtkA1 LYS 138 H -0.08 0.40 -0.34 -0.55 8.42 7.84 1xtkA1 LYS 138 HA -0.23 0.04 0.33 -0.75 4.32 3.70 1xtkA1 LYS 138 HB2 -0.24 0.29 0.23 -0.04 1.87 2.11 1xtkA1 LYS 138 HB3 -0.55 -0.10 0.05 -0.04 1.79 1.15 1xtkA1 LYS 138 HG2 -1.18 -0.03 -0.13 -0.04 1.46 0.08 1xtkA1 LYS 138 HG3 -0.36 -0.03 0.06 -0.04 1.46 1.08 1xtkA1 LYS 138 HD2 -0.17 0.04 0.02 -0.04 1.69 1.55 1xtkA1 LYS 138 HD3 -0.27 -0.03 -0.04 -0.04 1.68 1.30 1xtkA1 LYS 138 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1xtkA1 LYS 138 HE3 -0.14 -0.02 -0.01 -0.04 2.99 2.78 1xtkA1 TYR 139 H -0.03 0.13 -0.44 -0.55 8.29 7.40 1xtkA1 TYR 139 HA 0.00 0.23 0.96 -0.75 4.56 5.00 1xtkA1 TYR 139 HB2 0.00 0.05 0.10 -0.04 3.06 3.17 1xtkA1 TYR 139 HB3 -0.00 -0.04 0.19 -0.04 2.98 3.09 1xtkA1 TYR 139 HD2 -0.00 0.07 -0.02 -0.04 7.15 7.15 1xtkA1 TYR 139 HE2 -0.01 0.00 -0.19 -0.04 6.85 6.61 1xtkA1 MET 140 H 0.01 0.78 -0.36 -0.55 8.47 8.36 1xtkA1 MET 140 HA 0.04 0.11 0.77 -0.75 4.52 4.69 1xtkA1 MET 140 HB2 0.03 0.08 0.21 -0.04 2.15 2.43 1xtkA1 MET 140 HB3 0.02 -0.03 0.14 -0.04 2.03 2.12 1xtkA1 MET 140 HG2 0.05 0.01 -0.19 -0.04 2.63 2.46 1xtkA1 MET 140 HG3 0.07 -0.08 -0.30 -0.04 2.56 2.21 1xtkA1 MET 140 HE3 0.02 0.03 -0.02 -0.04 2.10 2.09 1xtkA1 PRO 141 HA 0.00 0.11 0.36 -0.51 4.44 4.39 1xtkA1 PRO 141 HB2 0.02 -0.02 0.01 -0.04 2.28 2.25 1xtkA1 PRO 141 HB3 0.01 0.01 0.05 -0.04 2.02 2.06 1xtkA1 PRO 141 HG2 0.04 0.01 0.01 -0.04 2.03 2.05 1xtkA1 PRO 141 HG3 0.03 0.08 0.03 -0.04 2.03 2.13 1xtkA1 PRO 141 HD2 0.04 0.09 0.01 -0.04 3.68 3.78 1xtkA1 PRO 141 HD3 0.06 0.14 -1.02 -0.04 3.65 2.79 1xtkA1 ASN 142 H 0.01 0.06 -0.30 -0.55 8.53 7.75 1xtkA1 ASN 142 HA 0.04 0.19 0.76 -0.75 4.76 5.01 1xtkA1 ASN 142 HB2 0.04 -0.01 0.10 -0.04 2.88 2.97 1xtkA1 ASN 142 HB3 0.01 -0.05 0.01 -0.04 2.79 2.72 1xtkA1 ASN 142 HD21 -0.13 0.04 -0.10 -0.04 7.03 6.80 1xtkA1 ASN 142 HD22 -0.06 -0.04 -0.08 -0.04 7.74 7.53 1xtkA1 VAL 143 H 0.02 0.59 -0.07 -0.55 8.24 8.23 1xtkA1 VAL 143 HA 0.05 -0.00 0.61 -0.75 4.13 4.04 1xtkA1 VAL 143 HB 0.03 0.17 0.16 -0.04 2.12 2.44 1xtkA1 VAL 143 HG13 0.05 -0.03 -0.18 -0.04 0.97 0.77 1xtkA1 VAL 143 HG23 -0.03 -0.03 0.03 -0.04 0.95 0.88 1xtkA1 LYS 144 H 0.58 0.08 0.25 -0.55 8.42 8.78 1xtkA1 LYS 144 HA 0.02 0.23 0.96 -0.75 4.32 4.78 1xtkA1 LYS 144 HB2 -0.26 -0.16 0.22 -0.04 1.87 1.63 1xtkA1 LYS 144 HB3 -0.10 0.05 -0.01 -0.04 1.79 1.68 1xtkA1 LYS 144 HG2 0.07 0.12 -0.24 -0.04 1.46 1.37 1xtkA1 LYS 144 HG3 -0.09 0.08 -0.04 -0.04 1.46 1.37 1xtkA1 LYS 144 HD2 0.01 0.11 -0.07 -0.04 1.69 1.70 1xtkA1 LYS 144 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.56 1xtkA1 LYS 144 HE2 -0.05 0.09 -0.04 -0.04 2.99 2.95 1xtkA1 LYS 144 HE3 -0.05 -0.07 0.04 -0.04 2.99 2.87 1xtkA1 VAL 145 H -0.06 0.27 0.19 -0.55 8.24 8.10 1xtkA1 VAL 145 HA -0.14 0.34 1.02 -0.75 4.13 4.60 1xtkA1 VAL 145 HB -0.06 -0.03 -0.05 -0.04 2.12 1.94 1xtkA1 VAL 145 HG13 -0.15 -0.02 -0.15 -0.04 0.97 0.61 1xtkA1 VAL 145 HG23 -0.11 -0.01 -0.35 -0.04 0.95 0.43 1xtkA1 ALA 146 H -0.24 0.60 0.36 -0.55 8.40 8.57 1xtkA1 ALA 146 HA -0.24 0.10 0.75 -0.75 4.34 4.20 1xtkA1 ALA 146 HB3 -0.38 0.03 -0.03 -0.04 1.41 0.99 1xtkA1 VAL 147 H -0.37 0.21 0.19 -0.55 8.24 7.72 1xtkA1 VAL 147 HA -0.35 0.41 1.10 -0.75 4.13 4.54 1xtkA1 VAL 147 HB -0.09 0.00 -0.09 -0.04 2.12 1.90 1xtkA1 VAL 147 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.81 1xtkA1 VAL 147 HG23 0.14 -0.04 -0.34 -0.04 0.95 0.67 1xtkA1 PHE 148 H -0.13 0.63 0.44 -0.55 8.34 8.73 1xtkA1 PHE 148 HA -0.40 0.17 0.93 -0.75 4.62 4.56 1xtkA1 PHE 148 HB2 -0.06 -0.02 0.02 -0.04 3.15 3.06 1xtkA1 PHE 148 HB3 -0.10 -0.05 -0.04 -0.04 3.06 2.83 1xtkA1 PHE 148 HD2 -0.10 0.00 -0.08 -0.04 7.28 7.07 1xtkA1 PHE 148 HE2 -0.06 0.04 -0.09 -0.04 7.38 7.24 1xtkA1 PHE 148 HZ -0.05 0.09 -0.12 -0.04 7.32 7.19 1xtkA1 PHE 149 H -0.30 0.41 0.21 -0.55 8.34 8.11 1xtkA1 PHE 149 HA 0.08 -0.06 0.55 -0.75 4.62 4.43 1xtkA1 PHE 149 HB2 0.04 -0.05 0.18 -0.04 3.15 3.28 1xtkA1 PHE 149 HB3 0.07 0.04 0.11 -0.04 3.06 3.24 1xtkA1 PHE 149 HD2 0.07 0.13 -0.35 -0.04 7.28 7.09 1xtkA1 PHE 149 HE2 0.13 0.00 -0.13 -0.04 7.38 7.35 1xtkA1 PHE 149 HZ 0.13 0.03 -0.09 -0.04 7.32 7.36 1xtkA1 GLY 150 H 0.22 0.03 0.19 -0.55 8.43 8.32 1xtkA1 GLY 150 HA2 0.12 0.12 0.49 -0.51 4.01 4.23 1xtkA1 GLY 150 HA3 0.10 0.04 0.37 -0.51 4.01 4.01 1xtkA1 GLY 151 H 0.09 0.17 0.11 -0.55 8.43 8.24 1xtkA1 GLY 151 HA2 0.06 0.01 0.37 -0.51 4.01 3.94 1xtkA1 GLY 151 HA3 0.12 0.21 0.87 -0.51 4.01 4.69 1xtkA1 LEU 152 H 0.15 0.28 -0.15 -0.55 8.37 8.10 1xtkA1 LEU 152 HA 0.06 0.18 0.91 -0.75 4.35 4.75 1xtkA1 LEU 152 HB2 0.04 0.05 0.02 -0.04 1.64 1.71 1xtkA1 LEU 152 HB3 0.04 0.03 0.02 -0.04 1.64 1.69 1xtkA1 LEU 152 HG 0.24 -0.05 -0.23 -0.04 1.64 1.56 1xtkA1 LEU 152 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 1xtkA1 LEU 152 HD23 0.08 0.04 -0.01 -0.04 0.89 0.96 1xtkA1 SER 153 H 0.02 0.19 0.14 -0.55 8.46 8.27 1xtkA1 SER 153 HA 0.01 0.05 0.45 -0.75 4.49 4.24 1xtkA1 SER 153 HB2 0.01 0.12 0.16 -0.04 3.95 4.19 1xtkA1 SER 153 HB3 0.00 0.04 0.19 -0.04 3.93 4.12 1xtkA1 ILE 154 H -0.01 0.20 0.25 -0.55 8.25 8.14 1xtkA1 ILE 154 HA -0.07 0.11 0.43 -0.75 4.18 3.90 1xtkA1 ILE 154 HB -0.03 0.02 0.15 -0.04 1.89 1.99 1xtkA1 ILE 154 HG12 -0.10 0.00 -0.02 -0.04 1.49 1.34 1xtkA1 ILE 154 HG13 -0.11 -0.00 0.06 -0.04 1.21 1.12 1xtkA1 ILE 154 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.81 1xtkA1 ILE 154 HD13 -0.05 0.02 -0.09 -0.04 0.88 0.72 1xtkA1 LYS 155 H -0.03 0.04 -0.32 -0.55 8.42 7.56 1xtkA1 LYS 155 HA -0.04 0.14 0.39 -0.75 4.32 4.04 1xtkA1 LYS 155 HB2 -0.02 -0.06 0.02 -0.04 1.87 1.78 1xtkA1 LYS 155 HB3 -0.02 0.08 0.00 -0.04 1.79 1.81 1xtkA1 LYS 155 HG2 -0.02 -0.08 0.03 -0.04 1.46 1.35 1xtkA1 LYS 155 HG3 -0.01 0.05 0.02 -0.04 1.46 1.48 1xtkA1 LYS 155 HD2 -0.02 0.04 0.03 -0.04 1.69 1.70 1xtkA1 LYS 155 HD3 -0.03 -0.00 0.00 -0.04 1.68 1.61 1xtkA1 LYS 155 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1xtkA1 LYS 155 HE3 -0.02 0.07 -0.00 -0.04 2.99 3.00 1xtkA1 LYS 156 H -0.03 0.43 -0.44 -0.55 8.42 7.83 1xtkA1 LYS 156 HA -0.01 0.09 0.52 -0.75 4.32 4.16 1xtkA1 LYS 156 HB2 -0.00 0.23 0.10 -0.04 1.87 2.15 1xtkA1 LYS 156 HB3 0.01 0.02 0.01 -0.04 1.79 1.79 1xtkA1 LYS 156 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 1xtkA1 LYS 156 HG3 0.00 -0.12 0.04 -0.04 1.46 1.35 1xtkA1 LYS 156 HD2 0.02 -0.09 0.06 -0.04 1.69 1.64 1xtkA1 LYS 156 HD3 0.02 0.05 0.03 -0.04 1.68 1.73 1xtkA1 LYS 156 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 1xtkA1 LYS 156 HE3 0.01 -0.05 0.04 -0.04 2.99 2.95 1xtkA1 ASP 157 H -0.09 0.18 -0.20 -0.55 8.40 7.73 1xtkA1 ASP 157 HA -0.08 0.10 0.46 -0.75 4.63 4.35 1xtkA1 ASP 157 HB2 -0.33 0.09 0.13 -0.04 2.71 2.57 1xtkA1 ASP 157 HB3 -1.09 0.03 -0.01 -0.04 2.70 1.58 1xtkA1 GLU 158 H -0.13 0.41 -0.15 -0.55 8.60 8.19 1xtkA1 GLU 158 HA -0.13 0.09 0.34 -0.75 4.29 3.84 1xtkA1 GLU 158 HB2 -0.07 -0.02 0.16 -0.04 2.09 2.11 1xtkA1 GLU 158 HB3 -0.06 0.04 -0.04 -0.04 1.99 1.89 1xtkA1 GLU 158 HG2 -0.07 0.06 0.01 -0.04 2.34 2.30 1xtkA1 GLU 158 HG3 -0.12 -0.04 -0.02 -0.04 2.34 2.12 1xtkA1 GLU 159 H -0.04 0.37 -0.22 -0.55 8.60 8.16 1xtkA1 GLU 159 HA -0.02 0.04 0.40 -0.75 4.29 3.96 1xtkA1 GLU 159 HB2 -0.01 0.06 0.18 -0.04 2.09 2.29 1xtkA1 GLU 159 HB3 -0.00 -0.00 0.00 -0.04 1.99 1.95 1xtkA1 GLU 159 HG2 -0.02 0.07 0.09 -0.04 2.34 2.45 1xtkA1 GLU 159 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 1xtkA1 VAL 160 H 0.01 0.35 -0.13 -0.55 8.24 7.92 1xtkA1 VAL 160 HA 0.02 -0.05 0.29 -0.75 4.13 3.65 1xtkA1 VAL 160 HB 0.13 0.11 0.10 -0.04 2.12 2.42 1xtkA1 VAL 160 HG13 0.14 0.02 -0.25 -0.04 0.97 0.84 1xtkA1 VAL 160 HG23 0.07 -0.01 0.07 -0.04 0.95 1.04 1xtkA1 LEU 161 H -0.02 0.38 -0.43 -0.55 8.37 7.75 1xtkA1 LEU 161 HA 0.03 -0.01 0.33 -0.75 4.35 3.94 1xtkA1 LEU 161 HB2 -0.07 0.03 0.07 -0.04 1.64 1.63 1xtkA1 LEU 161 HB3 -0.02 0.22 0.05 -0.04 1.64 1.85 1xtkA1 LEU 161 HG -0.06 0.01 -0.05 -0.04 1.64 1.50 1xtkA1 LEU 161 HD13 -0.24 -0.04 -0.35 -0.04 0.93 0.26 1xtkA1 LEU 161 HD23 0.14 -0.02 -0.05 -0.04 0.89 0.92 1xtkA1 LYS 162 H -0.02 0.46 -0.11 -0.55 8.42 8.20 1xtkA1 LYS 162 HA -0.01 0.12 0.70 -0.75 4.32 4.38 1xtkA1 LYS 162 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 1xtkA1 LYS 162 HB3 -0.01 -0.06 0.21 -0.04 1.79 1.89 1xtkA1 LYS 162 HG2 -0.01 0.03 -0.13 -0.04 1.46 1.31 1xtkA1 LYS 162 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.43 1xtkA1 LYS 162 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1xtkA1 LYS 162 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1xtkA1 LYS 162 HE2 -0.01 -0.08 -0.02 -0.04 2.99 2.84 1xtkA1 LYS 162 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1xtkA1 LYS 163 H -0.01 0.55 0.12 -0.55 8.42 8.53 1xtkA1 LYS 163 HA -0.01 0.08 0.59 -0.75 4.32 4.24 1xtkA1 LYS 163 HB2 -0.00 -0.03 0.03 -0.04 1.87 1.83 1xtkA1 LYS 163 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.70 1xtkA1 LYS 163 HG2 -0.01 0.01 -0.00 -0.04 1.46 1.42 1xtkA1 LYS 163 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.44 1xtkA1 LYS 163 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 1xtkA1 LYS 163 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.59 1xtkA1 LYS 163 HE2 -0.00 -0.05 -0.07 -0.04 2.99 2.82 1xtkA1 LYS 163 HE3 -0.00 0.04 -0.09 -0.04 2.99 2.91 1xtkA1 ASN 164 H -0.00 0.37 0.00 -0.55 8.53 8.36 1xtkA1 ASN 164 HA -0.02 0.21 0.91 -0.75 4.76 5.10 1xtkA1 ASN 164 HB2 -0.01 -0.07 -0.17 -0.04 2.88 2.59 1xtkA1 ASN 164 HB3 -0.01 -0.07 0.12 -0.04 2.79 2.78 1xtkA1 ASN 164 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 1xtkA1 ASN 164 HD22 -0.02 0.09 0.05 -0.04 7.74 7.81 1xtkA1 CYS 165 H -0.02 0.18 -0.22 -0.55 8.50 7.89 1xtkA1 CYS 165 HA 0.00 -0.01 0.26 -0.75 4.58 4.08 1xtkA1 CYS 165 HB2 -0.01 0.28 0.15 -0.04 2.97 3.35 1xtkA1 CYS 165 HB3 -0.05 -0.19 0.04 -0.04 2.97 2.73 1xtkA1 PRO 166 HA -0.28 0.10 0.60 -0.51 4.44 4.36 1xtkA1 PRO 166 HB2 -0.12 0.05 -0.25 -0.04 2.28 1.92 1xtkA1 PRO 166 HB3 -0.11 0.03 -0.22 -0.04 2.02 1.68 1xtkA1 PRO 166 HG2 -0.05 -0.01 -0.30 -0.04 2.03 1.63 1xtkA1 PRO 166 HG3 -0.10 -0.06 -0.10 -0.04 2.03 1.73 1xtkA1 PRO 166 HD2 0.04 0.07 0.06 -0.04 3.68 3.81 1xtkA1 PRO 166 HD3 0.03 0.13 -0.03 -0.04 3.65 3.74 1xtkA1 HIS 167 H -0.25 0.15 0.25 -0.55 8.41 8.02 1xtkA1 HIS 167 HA -0.01 0.49 0.81 -0.75 4.63 5.16 1xtkA1 HIS 167 HB2 -0.04 0.01 0.13 -0.04 3.26 3.33 1xtkA1 HIS 167 HB3 -0.01 -0.03 0.16 -0.04 3.20 3.29 1xtkA1 HIS 167 HD2 -0.01 0.19 0.01 -0.04 6.97 7.12 1xtkA1 HIS 167 HE1 -0.01 0.29 0.11 -0.04 7.75 8.10 1xtkA1 ILE 168 H -0.06 0.39 0.15 -0.55 8.25 8.18 1xtkA1 ILE 168 HA -0.09 0.19 1.09 -0.75 4.18 4.61 1xtkA1 ILE 168 HB -0.29 -0.05 0.14 -0.04 1.89 1.64 1xtkA1 ILE 168 HG12 -0.11 0.07 -0.18 -0.04 1.49 1.23 1xtkA1 ILE 168 HG13 -0.03 -0.08 -0.25 -0.04 1.21 0.81 1xtkA1 ILE 168 HG23 -0.76 -0.02 -0.16 -0.04 0.93 -0.05 1xtkA1 ILE 168 HD13 -0.22 -0.00 -0.14 -0.04 0.88 0.48 1xtkA1 VAL 169 H -0.08 0.82 0.34 -0.55 8.24 8.77 1xtkA1 VAL 169 HA -0.20 0.20 1.04 -0.75 4.13 4.41 1xtkA1 VAL 169 HB 0.02 0.09 0.11 -0.04 2.12 2.30 1xtkA1 VAL 169 HG13 0.08 -0.04 -0.21 -0.04 0.97 0.76 1xtkA1 VAL 169 HG23 0.05 0.01 -0.19 -0.04 0.95 0.78 1xtkA1 VAL 170 H -0.23 0.56 0.41 -0.55 8.24 8.44 1xtkA1 VAL 170 HA -0.02 0.29 0.99 -0.75 4.13 4.64 1xtkA1 VAL 170 HB -0.05 -0.04 0.09 -0.04 2.12 2.08 1xtkA1 VAL 170 HG13 0.09 -0.03 -0.03 -0.04 0.97 0.95 1xtkA1 VAL 170 HG23 0.03 0.00 -0.26 -0.04 0.95 0.68 1xtkA1 GLY 171 H 0.04 0.63 0.42 -0.55 8.43 8.97 1xtkA1 GLY 171 HA2 0.15 0.01 0.51 -0.51 4.01 4.17 1xtkA1 GLY 171 HA3 0.12 0.10 0.55 -0.51 4.01 4.28 1xtkA1 THR 172 H 0.18 0.26 0.36 -0.55 8.28 8.53 1xtkA1 THR 172 HA 0.08 0.41 0.89 -0.75 4.39 5.01 1xtkA1 THR 172 HB 0.04 0.03 0.19 -0.04 4.32 4.54 1xtkA1 THR 172 HG23 0.07 0.03 -0.12 -0.04 1.22 1.15 1xtkA1 PRO 173 HA 0.09 0.14 0.35 -0.51 4.44 4.51 1xtkA1 PRO 173 HB2 0.08 -0.05 0.10 -0.04 2.28 2.38 1xtkA1 PRO 173 HB3 0.10 0.12 0.00 -0.04 2.02 2.20 1xtkA1 PRO 173 HG2 0.10 0.05 0.05 -0.04 2.03 2.20 1xtkA1 PRO 173 HG3 0.09 0.10 0.04 -0.04 2.03 2.21 1xtkA1 PRO 173 HD2 0.06 0.03 0.26 -0.04 3.68 3.99 1xtkA1 PRO 173 HD3 0.07 0.38 0.30 -0.04 3.65 4.36 1xtkA1 GLY 174 H 0.06 0.12 -0.07 -0.55 8.43 7.99 1xtkA1 GLY 174 HA2 0.05 0.12 0.36 -0.51 4.01 4.03 1xtkA1 GLY 174 HA3 0.05 0.02 0.30 -0.51 4.01 3.87 1xtkA1 ARG 175 H 0.08 0.06 -0.16 -0.55 8.46 7.89 1xtkA1 ARG 175 HA 0.03 0.08 0.44 -0.75 4.34 4.13 1xtkA1 ARG 175 HB2 0.09 -0.15 -0.04 -0.04 1.90 1.76 1xtkA1 ARG 175 HB3 0.12 0.09 -0.05 -0.04 1.80 1.91 1xtkA1 ARG 175 HG2 0.05 -0.07 -0.23 -0.04 1.67 1.38 1xtkA1 ARG 175 HG3 0.03 0.12 -0.33 -0.04 1.67 1.44 1xtkA1 ARG 175 HD2 -0.11 0.04 -0.03 -0.04 3.22 3.08 1xtkA1 ARG 175 HD3 -0.04 0.00 0.09 -0.04 3.22 3.23 1xtkA1 ILE 176 H 0.08 0.42 -0.20 -0.55 8.25 8.00 1xtkA1 ILE 176 HA 0.06 0.06 0.34 -0.75 4.18 3.89 1xtkA1 ILE 176 HB 0.08 0.02 0.01 -0.04 1.89 1.96 1xtkA1 ILE 176 HG12 0.12 0.01 -0.12 -0.04 1.49 1.45 1xtkA1 ILE 176 HG13 0.09 0.03 -0.27 -0.04 1.21 1.01 1xtkA1 ILE 176 HG23 0.09 0.02 -0.25 -0.04 0.93 0.75 1xtkA1 ILE 176 HD13 0.19 0.01 -0.21 -0.04 0.88 0.83 1xtkA1 LEU 177 H 0.06 0.79 -0.01 -0.55 8.37 8.66 1xtkA1 LEU 177 HA 0.05 0.10 0.39 -0.75 4.35 4.13 1xtkA1 LEU 177 HB2 0.07 0.01 0.06 -0.04 1.64 1.74 1xtkA1 LEU 177 HB3 0.05 0.01 0.10 -0.04 1.64 1.75 1xtkA1 LEU 177 HG 0.03 -0.02 -0.26 -0.04 1.64 1.36 1xtkA1 LEU 177 HD13 0.04 0.01 0.01 -0.04 0.93 0.96 1xtkA1 LEU 177 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.88 1xtkA1 ALA 178 H 0.02 0.39 -0.26 -0.55 8.40 8.01 1xtkA1 ALA 178 HA 0.00 0.05 0.44 -0.75 4.34 4.08 1xtkA1 ALA 178 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.46 1xtkA1 LEU 179 H -0.03 0.47 -0.20 -0.55 8.37 8.06 1xtkA1 LEU 179 HA -0.08 -0.01 0.38 -0.75 4.35 3.90 1xtkA1 LEU 179 HB2 -0.08 0.14 0.06 -0.04 1.64 1.71 1xtkA1 LEU 179 HB3 -0.15 -0.02 -0.09 -0.04 1.64 1.35 1xtkA1 LEU 179 HG -0.15 0.03 0.03 -0.04 1.64 1.50 1xtkA1 LEU 179 HD13 -0.51 -0.02 -0.14 -0.04 0.93 0.22 1xtkA1 LEU 179 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.49 1xtkA1 ALA 180 H -0.01 0.37 -0.33 -0.55 8.40 7.88 1xtkA1 ALA 180 HA -0.01 0.25 0.54 -0.75 4.34 4.37 1xtkA1 ALA 180 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1xtkA1 ARG 181 H 0.00 0.51 -0.02 -0.55 8.46 8.40 1xtkA1 ARG 181 HA -0.00 0.06 0.37 -0.75 4.34 4.02 1xtkA1 ARG 181 HB2 -0.00 0.06 0.18 -0.04 1.90 2.09 1xtkA1 ARG 181 HB3 -0.00 -0.05 -0.01 -0.04 1.80 1.70 1xtkA1 ARG 181 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 1xtkA1 ARG 181 HG3 0.01 0.08 0.07 -0.04 1.67 1.79 1xtkA1 ARG 181 HD2 0.01 -0.04 -0.07 -0.04 3.22 3.08 1xtkA1 ARG 181 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.13 1xtkA1 ASN 182 H -0.02 0.30 -0.41 -0.55 8.53 7.85 1xtkA1 ASN 182 HA -0.01 0.17 0.68 -0.75 4.76 4.84 1xtkA1 ASN 182 HB2 -0.02 -0.03 0.17 -0.04 2.88 2.96 1xtkA1 ASN 182 HB3 -0.02 -0.04 0.05 -0.04 2.79 2.74 1xtkA1 ASN 182 HD21 -0.05 -0.13 -0.10 -0.04 7.03 6.70 1xtkA1 ASN 182 HD22 -0.03 -0.07 -0.02 -0.04 7.74 7.58 1xtkA1 LYS 183 H -0.02 0.61 -0.62 -0.55 8.42 7.84 1xtkA1 LYS 183 HA -0.01 0.13 0.26 -0.75 4.32 3.94 1xtkA1 LYS 183 HB2 -0.01 0.15 0.06 -0.04 1.87 2.03 1xtkA1 LYS 183 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 1xtkA1 LYS 183 HG2 -0.01 -0.03 -0.44 -0.04 1.46 0.94 1xtkA1 LYS 183 HG3 -0.01 -0.06 -0.10 -0.04 1.46 1.24 1xtkA1 LYS 183 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1xtkA1 LYS 183 HD3 -0.01 0.16 -0.00 -0.04 1.68 1.78 1xtkA1 LYS 183 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1xtkA1 LYS 183 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1xtkA1 SER 184 H -0.04 0.06 -0.70 -0.55 8.46 7.24 1xtkA1 SER 184 HA -0.03 0.04 0.34 -0.75 4.49 4.09 1xtkA1 SER 184 HB2 -0.09 0.00 0.05 -0.04 3.95 3.87 1xtkA1 SER 184 HB3 -0.09 -0.04 -0.01 -0.04 3.93 3.75 1xtkA1 LEU 185 H -0.04 0.42 -0.34 -0.55 8.37 7.86 1xtkA1 LEU 185 HA -0.00 0.19 0.82 -0.75 4.35 4.61 1xtkA1 LEU 185 HB2 -0.05 -0.07 -0.21 -0.04 1.64 1.26 1xtkA1 LEU 185 HB3 -0.02 -0.07 -0.33 -0.04 1.64 1.19 1xtkA1 LEU 185 HG 0.03 0.01 -0.47 -0.04 1.64 1.17 1xtkA1 LEU 185 HD13 0.08 0.01 -0.12 -0.04 0.93 0.86 1xtkA1 LEU 185 HD23 0.07 -0.02 -0.16 -0.04 0.89 0.75 1xtkA1 ASN 186 H 0.02 0.26 0.08 -0.55 8.53 8.35 1xtkA1 ASN 186 HA -0.01 0.10 0.70 -0.75 4.76 4.79 1xtkA1 ASN 186 HB2 0.02 0.11 0.08 -0.04 2.88 3.06 1xtkA1 ASN 186 HB3 0.07 0.05 0.23 -0.04 2.79 3.11 1xtkA1 ASN 186 HD21 0.10 -0.01 0.01 -0.04 7.03 7.09 1xtkA1 ASN 186 HD22 0.16 0.08 0.05 -0.04 7.74 8.00 1xtkA1 LEU 187 H -0.03 0.26 0.14 -0.55 8.37 8.19 1xtkA1 LEU 187 HA 0.01 0.16 0.73 -0.75 4.35 4.49 1xtkA1 LEU 187 HB2 -0.03 0.14 -0.04 -0.04 1.64 1.67 1xtkA1 LEU 187 HB3 -0.01 0.00 0.03 -0.04 1.64 1.62 1xtkA1 LEU 187 HG 0.02 0.07 -0.25 -0.04 1.64 1.44 1xtkA1 LEU 187 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 1xtkA1 LEU 187 HD23 0.06 -0.00 -0.22 -0.04 0.89 0.68 1xtkA1 LYS 188 H -0.16 0.03 -0.24 -0.55 8.42 7.50 1xtkA1 LYS 188 HA -0.18 0.26 0.60 -0.75 4.32 4.25 1xtkA1 LYS 188 HB2 -0.46 -0.04 0.06 -0.04 1.87 1.39 1xtkA1 LYS 188 HB3 -0.34 0.01 0.08 -0.04 1.79 1.50 1xtkA1 LYS 188 HG2 -0.13 0.03 0.04 -0.04 1.46 1.36 1xtkA1 LYS 188 HG3 -0.13 0.02 0.03 -0.04 1.46 1.34 1xtkA1 LYS 188 HD2 -0.10 -0.04 0.04 -0.04 1.69 1.56 1xtkA1 LYS 188 HD3 -0.11 -0.01 0.02 -0.04 1.68 1.54 1xtkA1 LYS 188 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.90 1xtkA1 LYS 188 HE3 -0.06 0.03 0.03 -0.04 2.99 2.95 1xtkA1 HIS 189 H -0.16 0.10 -0.23 -0.55 8.41 7.58 1xtkA1 HIS 189 HA -0.02 0.19 0.81 -0.75 4.63 4.86 1xtkA1 HIS 189 HB2 0.01 0.16 -0.00 -0.04 3.26 3.39 1xtkA1 HIS 189 HB3 0.01 -0.01 0.11 -0.04 3.20 3.26 1xtkA1 HIS 189 HD2 0.00 0.05 0.04 -0.04 6.97 7.01 1xtkA1 HIS 189 HE1 -0.00 -0.03 -0.05 -0.04 7.75 7.63 1xtkA1 ILE 190 H -0.03 0.19 -0.34 -0.55 8.25 7.53 1xtkA1 ILE 190 HA 0.05 -0.01 0.33 -0.75 4.18 3.80 1xtkA1 ILE 190 HB -0.04 0.12 0.06 -0.04 1.89 1.99 1xtkA1 ILE 190 HG12 0.02 -0.06 -0.05 -0.04 1.49 1.36 1xtkA1 ILE 190 HG13 0.05 -0.03 -0.06 -0.04 1.21 1.13 1xtkA1 ILE 190 HG23 0.10 -0.03 -0.36 -0.04 0.93 0.59 1xtkA1 ILE 190 HD13 0.07 -0.02 -0.37 -0.04 0.88 0.52 1xtkA1 LYS 191 H 0.01 0.44 0.38 -0.55 8.42 8.69 1xtkA1 LYS 191 HA -0.14 0.26 1.03 -0.75 4.32 4.71 1xtkA1 LYS 191 HB2 -0.17 0.03 0.18 -0.04 1.87 1.86 1xtkA1 LYS 191 HB3 -0.33 -0.07 0.19 -0.04 1.79 1.53 1xtkA1 LYS 191 HG2 -0.05 0.02 -0.00 -0.04 1.46 1.39 1xtkA1 LYS 191 HG3 0.00 0.21 0.05 -0.04 1.46 1.67 1xtkA1 LYS 191 HD2 0.04 -0.04 0.08 -0.04 1.69 1.73 1xtkA1 LYS 191 HD3 -0.01 -0.04 0.06 -0.04 1.68 1.65 1xtkA1 LYS 191 HE2 0.04 0.05 0.08 -0.04 2.99 3.12 1xtkA1 LYS 191 HE3 0.03 -0.04 0.07 -0.04 2.99 3.00 1xtkA1 HIS 192 H 0.05 0.23 0.20 -0.55 8.41 8.35 1xtkA1 HIS 192 HA 0.09 0.32 0.99 -0.75 4.63 5.28 1xtkA1 HIS 192 HB2 0.07 -0.10 0.21 -0.04 3.26 3.41 1xtkA1 HIS 192 HB3 0.09 -0.05 0.00 -0.04 3.20 3.20 1xtkA1 HIS 192 HD2 0.05 0.03 -0.06 -0.04 6.97 6.95 1xtkA1 HIS 192 HE1 0.05 0.03 -0.02 -0.04 7.75 7.76 1xtkA1 PHE 193 H 0.24 0.92 0.28 -0.55 8.34 9.22 1xtkA1 PHE 193 HA 0.03 0.12 0.91 -0.75 4.62 4.93 1xtkA1 PHE 193 HB2 -0.03 0.09 -0.10 -0.04 3.15 3.07 1xtkA1 PHE 193 HB3 0.05 0.02 0.15 -0.04 3.06 3.24 1xtkA1 PHE 193 HD2 0.03 -0.02 -0.11 -0.04 7.28 7.14 1xtkA1 PHE 193 HE2 -0.01 -0.06 -0.17 -0.04 7.38 7.10 1xtkA1 PHE 193 HZ 0.07 -0.04 -0.09 -0.04 7.32 7.21 1xtkA1 ILE 194 H -0.27 0.88 0.41 -0.55 8.25 8.72 1xtkA1 ILE 194 HA -0.04 0.24 1.21 -0.75 4.18 4.84 1xtkA1 ILE 194 HB -0.31 -0.09 0.17 -0.04 1.89 1.62 1xtkA1 ILE 194 HG12 0.03 0.11 -0.30 -0.04 1.49 1.28 1xtkA1 ILE 194 HG13 -0.01 -0.03 -0.14 -0.04 1.21 0.99 1xtkA1 ILE 194 HG23 -0.72 -0.05 -0.20 -0.04 0.93 -0.07 1xtkA1 ILE 194 HD13 0.15 0.03 -0.21 -0.04 0.88 0.81 1xtkA1 LEU 195 H -0.01 0.77 0.42 -0.55 8.37 9.00 1xtkA1 LEU 195 HA -0.13 0.25 1.14 -0.75 4.35 4.85 1xtkA1 LEU 195 HB2 0.09 -0.01 0.21 -0.04 1.64 1.90 1xtkA1 LEU 195 HB3 0.06 -0.10 -0.00 -0.04 1.64 1.56 1xtkA1 LEU 195 HG -0.03 0.09 -0.23 -0.04 1.64 1.43 1xtkA1 LEU 195 HD13 0.44 -0.00 -0.10 -0.04 0.93 1.22 1xtkA1 LEU 195 HD23 -0.05 0.01 -0.08 -0.04 0.89 0.73 1xtkA1 ASP 196 H -0.05 0.87 0.42 -0.55 8.40 9.09 1xtkA1 ASP 196 HA 0.13 0.13 1.04 -0.75 4.63 5.19 1xtkA1 ASP 196 HB2 -0.16 0.10 -0.04 -0.04 2.71 2.58 1xtkA1 ASP 196 HB3 0.04 -0.05 0.04 -0.04 2.70 2.69 1xtkA1 GLU 197 H 0.13 0.22 0.22 -0.55 8.60 8.62 1xtkA1 GLU 197 HA 0.07 -0.09 0.47 -0.75 4.29 3.98 1xtkA1 GLU 197 HB2 0.10 0.11 0.46 -0.04 2.09 2.71 1xtkA1 GLU 197 HB3 0.06 -0.06 0.28 -0.04 1.99 2.23 1xtkA1 GLU 197 HG2 0.08 0.02 0.05 -0.04 2.34 2.45 1xtkA1 GLU 197 HG3 0.09 0.03 -0.32 -0.04 2.34 2.10 1xtkA1 ALA 198 H 0.08 0.60 0.13 -0.55 8.40 8.66 1xtkA1 ALA 198 HA 0.05 0.14 0.23 -0.75 4.34 4.01 1xtkA1 ALA 198 HB3 0.03 0.04 -0.07 -0.04 1.41 1.38 1xtkA1 ASP 199 H 0.02 0.08 -0.03 -0.55 8.40 7.93 1xtkA1 ASP 199 HA -0.01 0.07 0.35 -0.75 4.63 4.29 1xtkA1 ASP 199 HB2 -0.01 0.05 -0.03 -0.04 2.71 2.68 1xtkA1 ASP 199 HB3 0.01 0.22 0.10 -0.04 2.70 2.99 1xtkA1 LYS 200 H -0.02 0.02 -0.24 -0.55 8.42 7.62 1xtkA1 LYS 200 HA -0.13 0.09 0.44 -0.75 4.32 3.96 1xtkA1 LYS 200 HB2 -0.10 0.05 0.16 -0.04 1.87 1.94 1xtkA1 LYS 200 HB3 -0.51 0.02 0.06 -0.04 1.79 1.32 1xtkA1 LYS 200 HG2 -0.09 0.05 0.02 -0.04 1.46 1.40 1xtkA1 LYS 200 HG3 -0.04 -0.11 0.07 -0.04 1.46 1.34 1xtkA1 LYS 200 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 1xtkA1 LYS 200 HD3 -0.02 -0.06 0.06 -0.04 1.68 1.61 1xtkA1 LYS 200 HE2 -0.41 0.01 0.03 -0.04 2.99 2.58 1xtkA1 LYS 200 HE3 -0.12 0.05 0.03 -0.04 2.99 2.90 1xtkA1 MET 201 H 0.00 0.45 -0.11 -0.55 8.47 8.26 1xtkA1 MET 201 HA 0.12 0.01 0.54 -0.75 4.52 4.43 1xtkA1 MET 201 HB2 0.06 0.08 0.07 -0.04 2.15 2.32 1xtkA1 MET 201 HB3 0.10 0.01 -0.09 -0.04 2.03 2.01 1xtkA1 MET 201 HG2 0.17 -0.10 -0.11 -0.04 2.63 2.56 1xtkA1 MET 201 HG3 0.11 0.12 0.06 -0.04 2.56 2.81 1xtkA1 MET 201 HE3 0.08 -0.01 -0.21 -0.04 2.10 1.92 1xtkA1 LEU 202 H -0.00 0.65 -0.07 -0.55 8.37 8.40 1xtkA1 LEU 202 HA 0.00 0.12 0.61 -0.75 4.35 4.33 1xtkA1 LEU 202 HB2 -0.03 -0.04 -0.10 -0.04 1.64 1.43 1xtkA1 LEU 202 HB3 -0.06 0.02 -0.08 -0.04 1.64 1.48 1xtkA1 LEU 202 HG 0.01 -0.02 -0.07 -0.04 1.64 1.52 1xtkA1 LEU 202 HD13 -0.09 -0.01 -0.14 -0.04 0.93 0.64 1xtkA1 LEU 202 HD23 -0.05 0.02 -0.12 -0.04 0.89 0.71 1xtkA1 GLU 203 H -0.03 0.25 -0.29 -0.55 8.60 7.98 1xtkA1 GLU 203 HA -0.02 -0.01 0.33 -0.75 4.29 3.83 1xtkA1 GLU 203 HB2 -0.05 0.16 0.18 -0.04 2.09 2.35 1xtkA1 GLU 203 HB3 -0.03 -0.04 0.00 -0.04 1.99 1.88 1xtkA1 GLU 203 HG2 -0.03 -0.02 -0.02 -0.04 2.34 2.23 1xtkA1 GLU 203 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1xtkA1 GLN 204 H 0.00 0.15 -0.16 -0.55 8.47 7.92 1xtkA1 GLN 204 HA 0.01 0.16 0.74 -0.75 4.36 4.51 1xtkA1 GLN 204 HB2 0.04 -0.04 0.14 -0.04 2.15 2.25 1xtkA1 GLN 204 HB3 0.03 -0.06 0.08 -0.04 2.02 2.02 1xtkA1 GLN 204 HG2 0.01 0.03 0.04 -0.04 2.40 2.43 1xtkA1 GLN 204 HG3 0.03 0.01 0.04 -0.04 2.39 2.44 1xtkA1 GLN 204 HE21 -0.00 0.05 -0.07 -0.04 6.97 6.91 1xtkA1 GLN 204 HE22 -0.01 -0.03 -0.09 -0.04 7.69 7.52 1xtkA1 LEU 205 H 0.01 0.21 0.18 -0.55 8.37 8.22 1xtkA1 LEU 205 HA 0.00 0.15 0.31 -0.75 4.35 4.06 1xtkA1 LEU 205 HB2 0.00 0.07 0.15 -0.04 1.64 1.82 1xtkA1 LEU 205 HB3 0.01 -0.06 0.12 -0.04 1.64 1.67 1xtkA1 LEU 205 HG 0.01 -0.02 -0.20 -0.04 1.64 1.39 1xtkA1 LEU 205 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 1xtkA1 LEU 205 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1xtkA1 ASP 206 H 0.02 0.03 -0.29 -0.55 8.40 7.62 1xtkA1 ASP 206 HA 0.03 0.13 0.41 -0.75 4.63 4.45 1xtkA1 ASP 206 HB2 0.03 0.04 -0.00 -0.04 2.71 2.74 1xtkA1 ASP 206 HB3 0.03 0.05 0.08 -0.04 2.70 2.81 1xtkA1 MET 207 H 0.05 0.15 -0.08 -0.55 8.47 8.04 1xtkA1 MET 207 HA 0.07 0.03 0.55 -0.75 4.52 4.41 1xtkA1 MET 207 HB2 0.09 -0.10 0.16 -0.04 2.15 2.25 1xtkA1 MET 207 HB3 0.08 0.34 0.19 -0.04 2.03 2.60 1xtkA1 MET 207 HG2 0.10 0.03 -0.02 -0.04 2.63 2.70 1xtkA1 MET 207 HG3 0.09 -0.12 0.11 -0.04 2.56 2.60 1xtkA1 MET 207 HE3 0.06 -0.03 0.11 -0.04 2.10 2.19 1xtkA1 ARG 208 H 0.04 0.49 -0.09 -0.55 8.46 8.34 1xtkA1 ARG 208 HA 0.06 0.01 0.36 -0.75 4.34 4.01 1xtkA1 ARG 208 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.93 1xtkA1 ARG 208 HB3 0.01 0.08 0.03 -0.04 1.80 1.87 1xtkA1 ARG 208 HG2 -0.01 0.03 -0.30 -0.04 1.67 1.35 1xtkA1 ARG 208 HG3 -0.06 -0.05 -0.04 -0.04 1.67 1.48 1xtkA1 ARG 208 HD2 -0.06 -0.02 -0.04 -0.04 3.22 3.06 1xtkA1 ARG 208 HD3 -0.08 -0.03 -0.02 -0.04 3.22 3.05 1xtkA1 ARG 209 H 0.04 0.37 -0.39 -0.55 8.46 7.93 1xtkA1 ARG 209 HA 0.05 0.07 0.41 -0.75 4.34 4.12 1xtkA1 ARG 209 HB2 0.03 0.11 0.13 -0.04 1.90 2.13 1xtkA1 ARG 209 HB3 0.04 0.09 0.17 -0.04 1.80 2.07 1xtkA1 ARG 209 HG2 0.04 -0.02 -0.11 -0.04 1.67 1.54 1xtkA1 ARG 209 HG3 0.04 -0.01 0.00 -0.04 1.67 1.67 1xtkA1 ARG 209 HD2 0.03 0.01 -0.02 -0.04 3.22 3.19 1xtkA1 ARG 209 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 1xtkA1 ASP 210 H 0.07 0.34 -0.10 -0.55 8.40 8.16 1xtkA1 ASP 210 HA 0.07 0.06 0.41 -0.75 4.63 4.41 1xtkA1 ASP 210 HB2 0.08 0.10 0.19 -0.04 2.71 3.04 1xtkA1 ASP 210 HB3 0.08 -0.06 -0.03 -0.04 2.70 2.64 1xtkA1 VAL 211 H 0.13 0.52 -0.27 -0.55 8.24 8.07 1xtkA1 VAL 211 HA 0.22 -0.01 0.37 -0.75 4.13 3.95 1xtkA1 VAL 211 HB 0.20 0.12 0.06 -0.04 2.12 2.46 1xtkA1 VAL 211 HG13 0.47 -0.01 -0.14 -0.04 0.97 1.25 1xtkA1 VAL 211 HG23 0.15 0.03 -0.05 -0.04 0.95 1.04 1xtkA1 GLN 212 H 0.18 0.41 -0.31 -0.55 8.47 8.21 1xtkA1 GLN 212 HA 0.38 0.08 0.52 -0.75 4.36 4.59 1xtkA1 GLN 212 HB2 0.12 0.09 0.15 -0.04 2.15 2.47 1xtkA1 GLN 212 HB3 0.17 -0.01 0.03 -0.04 2.02 2.17 1xtkA1 GLN 212 HG2 0.19 0.00 -0.00 -0.04 2.40 2.54 1xtkA1 GLN 212 HG3 0.11 0.13 0.05 -0.04 2.39 2.65 1xtkA1 GLN 212 HE21 -0.00 -0.07 -0.08 -0.04 6.97 6.78 1xtkA1 GLN 212 HE22 0.04 0.05 -0.12 -0.04 7.69 7.61 1xtkA1 GLU 213 H 0.13 0.33 -0.25 -0.55 8.60 8.25 1xtkA1 GLU 213 HA 0.08 0.08 0.47 -0.75 4.29 4.16 1xtkA1 GLU 213 HB2 0.07 0.02 0.09 -0.04 2.09 2.23 1xtkA1 GLU 213 HB3 0.07 0.05 0.13 -0.04 1.99 2.20 1xtkA1 GLU 213 HG2 0.04 0.03 -0.13 -0.04 2.34 2.24 1xtkA1 GLU 213 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 1xtkA1 ILE 214 H 0.13 0.46 -0.09 -0.55 8.25 8.20 1xtkA1 ILE 214 HA 0.07 0.03 0.32 -0.75 4.18 3.84 1xtkA1 ILE 214 HB 0.22 0.06 0.08 -0.04 1.89 2.22 1xtkA1 ILE 214 HG12 0.09 -0.02 -0.10 -0.04 1.49 1.42 1xtkA1 ILE 214 HG13 0.10 0.12 0.06 -0.04 1.21 1.46 1xtkA1 ILE 214 HG23 0.21 -0.00 -0.24 -0.04 0.93 0.85 1xtkA1 ILE 214 HD13 0.12 -0.04 -0.09 -0.04 0.88 0.83 1xtkA1 PHE 215 H 0.17 0.40 -0.29 -0.55 8.34 8.07 1xtkA1 PHE 215 HA -0.62 0.02 0.30 -0.75 4.62 3.57 1xtkA1 PHE 215 HB2 -0.69 0.01 0.10 -0.04 3.15 2.53 1xtkA1 PHE 215 HB3 -0.28 0.06 0.11 -0.04 3.06 2.91 1xtkA1 PHE 215 HD2 -1.24 -0.06 -0.12 -0.04 7.28 5.81 1xtkA1 PHE 215 HE2 -0.42 0.00 -0.06 -0.04 7.38 6.86 1xtkA1 PHE 215 HZ -0.30 0.19 0.05 -0.04 7.32 7.22 1xtkA1 ARG 216 H 0.08 0.40 -0.23 -0.55 8.46 8.16 1xtkA1 ARG 216 HA -0.16 0.08 0.34 -0.75 4.34 3.84 1xtkA1 ARG 216 HB2 0.03 0.06 0.05 -0.04 1.90 2.00 1xtkA1 ARG 216 HB3 0.00 -0.07 0.07 -0.04 1.80 1.76 1xtkA1 ARG 216 HG2 0.14 -0.01 0.04 -0.04 1.67 1.80 1xtkA1 ARG 216 HG3 0.17 0.27 0.12 -0.04 1.67 2.19 1xtkA1 ARG 216 HD2 0.06 -0.04 0.01 -0.04 3.22 3.21 1xtkA1 ARG 216 HD3 0.09 -0.07 -0.02 -0.04 3.22 3.19 1xtkA1 MET 217 H -0.10 0.30 -0.81 -0.55 8.47 7.31 1xtkA1 MET 217 HA -0.07 0.01 0.55 -0.75 4.52 4.25 1xtkA1 MET 217 HB2 -0.04 0.19 0.05 -0.04 2.15 2.31 1xtkA1 MET 217 HB3 -0.04 -0.15 0.09 -0.04 2.03 1.88 1xtkA1 MET 217 HG2 -0.02 -0.07 -0.06 -0.04 2.63 2.44 1xtkA1 MET 217 HG3 -0.00 0.38 0.07 -0.04 2.56 2.96 1xtkA1 MET 217 HE3 0.01 -0.03 -0.11 -0.04 2.10 1.93 1xtkA1 THR 218 H -0.33 0.58 -0.30 -0.55 8.28 7.69 1xtkA1 THR 218 HA -0.16 0.31 0.89 -0.75 4.39 4.68 1xtkA1 THR 218 HB -0.21 0.04 0.02 -0.04 4.32 4.13 1xtkA1 THR 218 HG23 -0.09 -0.02 -0.08 -0.04 1.22 0.99 1xtkA1 PRO 219 HA -0.10 -0.10 0.40 -0.51 4.44 4.13 1xtkA1 PRO 219 HB2 -0.10 0.24 0.02 -0.04 2.28 2.40 1xtkA1 PRO 219 HB3 -0.06 -0.11 0.12 -0.04 2.02 1.93 1xtkA1 PRO 219 HG2 -0.08 0.02 -0.04 -0.04 2.03 1.89 1xtkA1 PRO 219 HG3 -0.11 0.10 0.19 -0.04 2.03 2.17 1xtkA1 PRO 219 HD2 -0.13 0.16 0.15 -0.04 3.68 3.82 1xtkA1 PRO 219 HD3 -0.14 0.18 0.30 -0.04 3.65 3.96 1xtkA1 HIS 220 H 0.01 0.04 0.18 -0.55 8.41 8.09 1xtkA1 HIS 220 HA -0.20 0.14 0.40 -0.75 4.63 4.21 1xtkA1 HIS 220 HB2 -0.08 0.01 0.14 -0.04 3.26 3.29 1xtkA1 HIS 220 HB3 -0.07 -0.08 0.12 -0.04 3.20 3.13 1xtkA1 HIS 220 HD2 -0.00 -0.00 0.04 -0.04 6.97 6.96 1xtkA1 HIS 220 HE1 0.00 -0.05 -0.03 -0.04 7.75 7.64 1xtkA1 GLU 221 H 0.01 0.00 -0.31 -0.55 8.60 7.75 1xtkA1 GLU 221 HA -0.02 0.15 0.90 -0.75 4.29 4.57 1xtkA1 GLU 221 HB2 0.06 -0.11 0.06 -0.04 2.09 2.06 1xtkA1 GLU 221 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 1xtkA1 GLU 221 HG2 0.04 -0.06 -0.00 -0.04 2.34 2.27 1xtkA1 GLU 221 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 1xtkA1 LYS 222 H -0.07 0.35 0.22 -0.55 8.42 8.36 1xtkA1 LYS 222 HA -0.10 0.04 0.52 -0.75 4.32 4.03 1xtkA1 LYS 222 HB2 -0.10 -0.09 -0.21 -0.04 1.87 1.43 1xtkA1 LYS 222 HB3 -0.11 0.31 -0.13 -0.04 1.79 1.81 1xtkA1 LYS 222 HG2 -0.20 0.15 -0.46 -0.04 1.46 0.90 1xtkA1 LYS 222 HG3 -0.08 -0.11 -0.49 -0.04 1.46 0.74 1xtkA1 LYS 222 HD2 -0.02 -0.16 -0.35 -0.04 1.69 1.11 1xtkA1 LYS 222 HD3 -0.21 0.11 -0.28 -0.04 1.68 1.26 1xtkA1 LYS 222 HE2 -0.25 -0.08 -0.19 -0.04 2.99 2.42 1xtkA1 LYS 222 HE3 -0.76 -0.15 -0.15 -0.04 2.99 1.90 1xtkA1 GLN 223 H -0.14 0.76 0.36 -0.55 8.47 8.90 1xtkA1 GLN 223 HA 0.04 0.10 0.81 -0.75 4.36 4.56 1xtkA1 GLN 223 HB2 0.09 0.08 0.12 -0.04 2.15 2.39 1xtkA1 GLN 223 HB3 0.22 -0.02 0.21 -0.04 2.02 2.38 1xtkA1 GLN 223 HG2 0.16 -0.14 -0.36 -0.04 2.40 2.02 1xtkA1 GLN 223 HG3 0.10 0.09 -0.37 -0.04 2.39 2.17 1xtkA1 GLN 223 HE21 0.10 0.17 0.11 -0.04 6.97 7.30 1xtkA1 GLN 223 HE22 0.09 1.19 -0.14 -0.04 7.69 8.78 1xtkA1 VAL 224 H 0.09 0.17 0.23 -0.55 8.24 8.19 1xtkA1 VAL 224 HA 0.24 0.36 1.07 -0.75 4.13 5.05 1xtkA1 VAL 224 HB 0.13 -0.09 0.09 -0.04 2.12 2.21 1xtkA1 VAL 224 HG13 0.32 -0.03 -0.17 -0.04 0.97 1.05 1xtkA1 VAL 224 HG23 0.17 0.09 -0.18 -0.04 0.95 0.98 1xtkA1 MET 225 H 0.17 0.60 0.40 -0.55 8.47 9.09 1xtkA1 MET 225 HA 0.01 0.22 1.10 -0.75 4.52 5.10 1xtkA1 MET 225 HB2 0.26 -0.07 0.06 -0.04 2.15 2.36 1xtkA1 MET 225 HB3 0.10 -0.07 0.01 -0.04 2.03 2.03 1xtkA1 MET 225 HG2 0.07 0.03 -0.01 -0.04 2.63 2.68 1xtkA1 MET 225 HG3 0.16 0.04 -0.36 -0.04 2.56 2.35 1xtkA1 MET 225 HE3 0.26 -0.02 -0.13 -0.04 2.10 2.17 1xtkA1 MET 226 H -0.18 0.87 0.45 -0.55 8.47 9.06 1xtkA1 MET 226 HA 0.09 0.26 1.19 -0.75 4.52 5.31 1xtkA1 MET 226 HB2 -0.06 0.00 0.16 -0.04 2.15 2.21 1xtkA1 MET 226 HB3 0.01 -0.14 -0.01 -0.04 2.03 1.85 1xtkA1 MET 226 HG2 0.14 0.03 -0.08 -0.04 2.63 2.68 1xtkA1 MET 226 HG3 0.11 0.06 -0.34 -0.04 2.56 2.35 1xtkA1 MET 226 HE3 0.09 -0.02 -0.11 -0.04 2.10 2.03 1xtkA1 PHE 227 H 0.27 0.65 0.40 -0.55 8.34 9.11 1xtkA1 PHE 227 HA 0.02 0.51 1.07 -0.75 4.62 5.46 1xtkA1 PHE 227 HB2 0.09 -0.13 0.21 -0.04 3.15 3.28 1xtkA1 PHE 227 HB3 0.09 -0.09 0.04 -0.04 3.06 3.05 1xtkA1 PHE 227 HD2 0.04 0.03 -0.13 -0.04 7.28 7.19 1xtkA1 PHE 227 HE2 0.08 0.06 -0.15 -0.04 7.38 7.32 1xtkA1 PHE 227 HZ 0.15 0.08 -0.18 -0.04 7.32 7.32 1xtkA1 SER 228 H 0.08 0.76 0.35 -0.55 8.46 9.10 1xtkA1 SER 228 HA 0.09 -0.16 0.86 -0.75 4.49 4.52 1xtkA1 SER 228 HB2 0.04 0.05 -0.25 -0.04 3.95 3.74 1xtkA1 SER 228 HB3 0.04 0.25 0.00 -0.04 3.93 4.18 1xtkA1 ALA 229 H 0.07 0.03 0.17 -0.55 8.40 8.12 1xtkA1 ALA 229 HA 0.07 0.18 0.19 -0.75 4.34 4.02 1xtkA1 ALA 229 HB3 0.05 -0.02 0.12 -0.04 1.41 1.51 1xtkA1 THR 230 H 0.05 -0.10 -0.14 -0.55 8.28 7.54 1xtkA1 THR 230 HA 0.05 0.34 0.83 -0.75 4.39 4.86 1xtkA1 THR 230 HB 0.02 -0.16 -0.00 -0.04 4.32 4.14 1xtkA1 THR 230 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 1xtkA1 LEU 231 H 0.06 0.27 -0.00 -0.55 8.37 8.15 1xtkA1 LEU 231 HA 0.06 0.12 0.95 -0.75 4.35 4.72 1xtkA1 LEU 231 HB2 0.21 0.04 -0.05 -0.04 1.64 1.80 1xtkA1 LEU 231 HB3 0.11 0.04 0.17 -0.04 1.64 1.93 1xtkA1 LEU 231 HG 0.09 0.00 -0.09 -0.04 1.64 1.60 1xtkA1 LEU 231 HD13 0.07 0.00 -0.15 -0.04 0.93 0.82 1xtkA1 LEU 231 HD23 0.45 0.02 -0.07 -0.04 0.89 1.25 1xtkA1 SER 232 H 0.02 0.07 -0.12 -0.55 8.46 7.88 1xtkA1 SER 232 HA 0.00 0.17 0.41 -0.75 4.49 4.32 1xtkA1 SER 232 HB2 -0.01 0.08 0.05 -0.04 3.95 4.03 1xtkA1 SER 232 HB3 -0.00 0.03 0.03 -0.04 3.93 3.95 1xtkA1 LYS 233 H -0.01 0.20 0.10 -0.55 8.42 8.17 1xtkA1 LYS 233 HA -0.01 0.14 0.53 -0.75 4.32 4.23 1xtkA1 LYS 233 HB2 -0.01 -0.01 0.16 -0.04 1.87 1.97 1xtkA1 LYS 233 HB3 -0.01 0.06 0.23 -0.04 1.79 2.03 1xtkA1 LYS 233 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1xtkA1 LYS 233 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 1xtkA1 LYS 233 HD2 -0.01 0.02 0.01 -0.04 1.69 1.68 1xtkA1 LYS 233 HD3 -0.00 -0.01 -0.07 -0.04 1.68 1.55 1xtkA1 LYS 233 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1xtkA1 LYS 233 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1xtkA1 GLU 234 H -0.02 0.02 -0.78 -0.55 8.60 7.27 1xtkA1 GLU 234 HA -0.04 0.25 0.78 -0.75 4.29 4.53 1xtkA1 GLU 234 HB2 -0.03 -0.11 -0.16 -0.04 2.09 1.75 1xtkA1 GLU 234 HB3 -0.04 0.16 -0.08 -0.04 1.99 1.99 1xtkA1 GLU 234 HG2 -0.02 0.11 -0.10 -0.04 2.34 2.28 1xtkA1 GLU 234 HG3 -0.02 -0.20 -0.39 -0.04 2.34 1.70 1xtkA1 ILE 235 H -0.03 0.07 0.01 -0.55 8.25 7.76 1xtkA1 ILE 235 HA -0.09 0.10 0.36 -0.75 4.18 3.79 1xtkA1 ILE 235 HB -0.01 0.12 0.02 -0.04 1.89 1.98 1xtkA1 ILE 235 HG12 -0.03 0.06 -0.22 -0.04 1.49 1.27 1xtkA1 ILE 235 HG13 -0.02 -0.10 -0.04 -0.04 1.21 1.01 1xtkA1 ILE 235 HG23 -0.04 0.02 -0.18 -0.04 0.93 0.69 1xtkA1 ILE 235 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.75 1xtkA1 ARG 236 H -0.03 0.09 -0.17 -0.55 8.46 7.80 1xtkA1 ARG 236 HA -0.02 0.08 0.24 -0.75 4.34 3.89 1xtkA1 ARG 236 HB2 -0.02 0.05 -0.11 -0.04 1.90 1.78 1xtkA1 ARG 236 HB3 -0.01 0.06 -0.06 -0.04 1.80 1.76 1xtkA1 ARG 236 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 1xtkA1 ARG 236 HG3 0.01 0.02 -0.05 -0.04 1.67 1.60 1xtkA1 ARG 236 HD2 0.03 -0.07 -0.12 -0.04 3.22 3.02 1xtkA1 ARG 236 HD3 0.06 0.03 -0.10 -0.04 3.22 3.17 1xtkA1 PRO 237 HA -0.05 0.13 0.48 -0.51 4.44 4.49 1xtkA1 PRO 237 HB2 -0.08 0.01 0.10 -0.04 2.28 2.26 1xtkA1 PRO 237 HB3 -0.05 0.05 0.02 -0.04 2.02 2.00 1xtkA1 PRO 237 HG2 -0.04 0.11 0.04 -0.04 2.03 2.09 1xtkA1 PRO 237 HG3 -0.03 0.04 -0.07 -0.04 2.03 1.93 1xtkA1 PRO 237 HD2 -0.06 0.09 -0.71 -0.04 3.68 2.96 1xtkA1 PRO 237 HD3 -0.03 -0.02 -0.36 -0.04 3.65 3.20 1xtkA1 VAL 238 H -0.16 0.42 -0.02 -0.55 8.24 7.94 1xtkA1 VAL 238 HA -0.32 0.05 0.31 -0.75 4.13 3.41 1xtkA1 VAL 238 HB -0.37 -0.01 0.02 -0.04 2.12 1.72 1xtkA1 VAL 238 HG13 -1.20 -0.01 -0.06 -0.04 0.97 -0.34 1xtkA1 VAL 238 HG23 -0.20 0.05 0.06 -0.04 0.95 0.82 1xtkA1 CYS 239 H -0.16 0.43 -0.66 -0.55 8.50 7.57 1xtkA1 CYS 239 HA -0.11 -0.02 0.48 -0.75 4.58 4.19 1xtkA1 CYS 239 HB2 -0.06 0.13 0.00 -0.04 2.97 3.00 1xtkA1 CYS 239 HB3 -0.03 -0.03 -0.10 -0.04 2.97 2.77 1xtkA1 ARG 240 H -0.07 0.40 -0.08 -0.55 8.46 8.16 1xtkA1 ARG 240 HA -0.01 0.08 0.41 -0.75 4.34 4.07 1xtkA1 ARG 240 HB2 -0.04 0.10 0.16 -0.04 1.90 2.08 1xtkA1 ARG 240 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.75 1xtkA1 ARG 240 HG2 -0.03 0.20 0.19 -0.04 1.67 1.99 1xtkA1 ARG 240 HG3 -0.02 -0.12 0.08 -0.04 1.67 1.56 1xtkA1 ARG 240 HD2 -0.00 0.07 0.04 -0.04 3.22 3.28 1xtkA1 ARG 240 HD3 -0.00 -0.08 0.01 -0.04 3.22 3.10 1xtkA1 LYS 241 H -0.09 0.12 -0.52 -0.55 8.42 7.38 1xtkA1 LYS 241 HA 0.03 0.04 0.40 -0.75 4.32 4.03 1xtkA1 LYS 241 HB2 -0.05 -0.11 0.01 -0.04 1.87 1.67 1xtkA1 LYS 241 HB3 -0.20 0.16 0.14 -0.04 1.79 1.86 1xtkA1 LYS 241 HG2 0.11 0.09 -0.23 -0.04 1.46 1.38 1xtkA1 LYS 241 HG3 0.07 -0.04 -0.02 -0.04 1.46 1.43 1xtkA1 LYS 241 HD2 -0.04 -0.09 -0.03 -0.04 1.69 1.50 1xtkA1 LYS 241 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 1xtkA1 LYS 241 HE2 0.10 -0.01 -0.03 -0.04 2.99 3.01 1xtkA1 LYS 241 HE3 0.12 -0.09 -0.01 -0.04 2.99 2.97 1xtkA1 PHE 242 H -0.04 0.36 0.06 -0.55 8.34 8.16 1xtkA1 PHE 242 HA -0.67 0.11 0.52 -0.75 4.62 3.82 1xtkA1 PHE 242 HB2 -0.18 -0.10 0.11 -0.04 3.15 2.95 1xtkA1 PHE 242 HB3 -0.19 -0.07 -0.09 -0.04 3.06 2.68 1xtkA1 PHE 242 HD2 -0.41 -0.05 -0.24 -0.04 7.28 6.53 1xtkA1 PHE 242 HE2 -0.14 -0.07 -0.10 -0.04 7.38 7.03 1xtkA1 PHE 242 HZ -0.06 -0.07 -0.34 -0.04 7.32 6.81 1xtkA1 MET 243 H 0.06 0.88 0.15 -0.55 8.47 9.01 1xtkA1 MET 243 HA 0.06 0.17 0.94 -0.75 4.52 4.94 1xtkA1 MET 243 HB2 0.02 0.02 -0.06 -0.04 2.15 2.09 1xtkA1 MET 243 HB3 0.03 -0.13 -0.03 -0.04 2.03 1.86 1xtkA1 MET 243 HG2 0.08 0.09 -0.13 -0.04 2.63 2.63 1xtkA1 MET 243 HG3 0.11 -0.08 -0.24 -0.04 2.56 2.30 1xtkA1 MET 243 HE3 0.00 -0.03 -0.11 -0.04 2.10 1.92 1xtkA1 GLN 244 H 0.03 0.01 0.13 -0.55 8.47 8.09 1xtkA1 GLN 244 HA 0.03 0.26 0.74 -0.75 4.36 4.63 1xtkA1 GLN 244 HB2 0.02 -0.03 0.19 -0.04 2.15 2.29 1xtkA1 GLN 244 HB3 0.03 -0.02 0.03 -0.04 2.02 2.01 1xtkA1 GLN 244 HG2 0.01 0.11 -0.04 -0.04 2.40 2.45 1xtkA1 GLN 244 HG3 0.04 -0.02 0.03 -0.04 2.39 2.39 1xtkA1 GLN 244 HE21 0.06 -0.07 0.01 -0.04 6.97 6.94 1xtkA1 GLN 244 HE22 0.06 0.10 -0.04 -0.04 7.69 7.77 1xtkA1 ASP 245 H 0.02 0.06 -0.04 -0.55 8.40 7.89 1xtkA1 ASP 245 HA 0.01 0.16 0.61 -0.75 4.63 4.65 1xtkA1 ASP 245 HB2 0.02 -0.02 -0.13 -0.04 2.71 2.54 1xtkA1 ASP 245 HB3 0.02 -0.03 0.20 -0.04 2.70 2.85 1xtkA1 PRO 246 HA -0.00 0.12 0.34 -0.51 4.44 4.39 1xtkA1 PRO 246 HB2 -0.04 0.02 -0.30 -0.04 2.28 1.92 1xtkA1 PRO 246 HB3 -0.01 -0.02 -0.17 -0.04 2.02 1.78 1xtkA1 PRO 246 HG2 -0.01 0.00 -0.19 -0.04 2.03 1.79 1xtkA1 PRO 246 HG3 -0.01 0.03 -0.20 -0.04 2.03 1.81 1xtkA1 PRO 246 HD2 0.01 0.19 -0.20 -0.04 3.68 3.64 1xtkA1 PRO 246 HD3 0.01 0.08 -0.43 -0.04 3.65 3.27 1xtkA1 MET 247 H -0.02 0.65 0.31 -0.55 8.47 8.85 1xtkA1 MET 247 HA -0.01 0.10 0.65 -0.75 4.52 4.50 1xtkA1 MET 247 HB2 -0.04 -0.04 0.21 -0.04 2.15 2.25 1xtkA1 MET 247 HB3 -0.02 -0.00 0.03 -0.04 2.03 1.99 1xtkA1 MET 247 HG2 -0.00 0.06 0.09 -0.04 2.63 2.74 1xtkA1 MET 247 HG3 -0.00 -0.04 0.03 -0.04 2.56 2.51 1xtkA1 MET 247 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1xtkA1 GLU 248 H -0.02 0.22 0.10 -0.55 8.60 8.35 1xtkA1 GLU 248 HA -0.19 0.20 0.96 -0.75 4.29 4.51 1xtkA1 GLU 248 HB2 0.06 -0.01 0.15 -0.04 2.09 2.25 1xtkA1 GLU 248 HB3 -0.06 -0.04 -0.02 -0.04 1.99 1.83 1xtkA1 GLU 248 HG2 -0.05 -0.03 -0.18 -0.04 2.34 2.04 1xtkA1 GLU 248 HG3 0.00 0.16 -0.16 -0.04 2.34 2.30 1xtkA1 ILE 249 H -0.32 0.69 0.27 -0.55 8.25 8.35 1xtkA1 ILE 249 HA -0.06 0.18 1.01 -0.75 4.18 4.55 1xtkA1 ILE 249 HB -0.14 -0.06 0.06 -0.04 1.89 1.70 1xtkA1 ILE 249 HG12 -0.02 0.05 -0.12 -0.04 1.49 1.36 1xtkA1 ILE 249 HG13 -0.08 -0.12 -0.58 -0.04 1.21 0.40 1xtkA1 ILE 249 HG23 -0.01 -0.02 -0.25 -0.04 0.93 0.60 1xtkA1 ILE 249 HD13 -0.04 0.05 -0.07 -0.04 0.88 0.77 1xtkA1 PHE 250 H 0.15 0.24 0.08 -0.55 8.34 8.25 1xtkA1 PHE 250 HA 0.01 0.19 1.12 -0.75 4.62 5.19 1xtkA1 PHE 250 HB2 0.01 -0.01 0.17 -0.04 3.15 3.27 1xtkA1 PHE 250 HB3 0.01 0.06 0.04 -0.04 3.06 3.13 1xtkA1 PHE 250 HD2 -0.00 0.07 -0.04 -0.04 7.28 7.27 1xtkA1 PHE 250 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.22 1xtkA1 PHE 250 HZ -0.01 -0.01 -0.10 -0.04 7.32 7.16 1xtkA1 VAL 251 H 0.06 0.24 0.09 -0.55 8.24 8.08 1xtkA1 VAL 251 HA 0.08 0.04 0.54 -0.75 4.13 4.04 1xtkA1 VAL 251 HB 0.07 -0.01 0.09 -0.04 2.12 2.23 1xtkA1 VAL 251 HG13 0.06 -0.02 -0.07 -0.04 0.97 0.91 1xtkA1 VAL 251 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.85 1xtkA1 ASP 252 H 0.06 0.04 0.11 -0.55 8.40 8.07 1xtkA1 ASP 252 HA 0.06 0.16 0.33 -0.75 4.63 4.42 1xtkA1 ASP 252 HB2 0.04 -0.13 0.12 -0.04 2.71 2.70 1xtkA1 ASP 252 HB3 0.04 0.09 0.10 -0.04 2.70 2.90 1xtkA1 ASP 253 H 0.04 0.16 0.01 -0.55 8.40 8.06 1xtkA1 ASP 253 HA 0.04 0.24 0.79 -0.75 4.63 4.95 1xtkA1 ASP 253 HB2 0.03 -0.02 0.23 -0.04 2.71 2.90 1xtkA1 ASP 253 HB3 0.04 0.12 0.05 -0.04 2.70 2.87 1xtkA1 GLU 254 H 0.04 0.15 -0.37 -0.55 8.60 7.88 1xtkA1 GLU 254 HA 0.03 0.01 0.28 -0.75 4.29 3.86 1xtkA1 GLU 254 HB2 0.03 0.07 -0.06 -0.04 2.09 2.09 1xtkA1 GLU 254 HB3 0.03 -0.08 -0.19 -0.04 1.99 1.70 1xtkA1 GLU 254 HG2 0.02 0.19 -0.20 -0.04 2.34 2.32 1xtkA1 GLU 254 HG3 0.03 -0.00 -0.22 -0.04 2.34 2.10 1xtkA1 THR 255 H 0.03 0.77 -0.24 -0.55 8.28 8.29 1xtkA1 THR 255 HA 0.04 0.01 0.38 -0.75 4.39 4.06 1xtkA1 THR 255 HB 0.03 0.04 0.06 -0.04 4.32 4.41 1xtkA1 THR 255 HG23 0.03 -0.06 -0.10 -0.04 1.22 1.05 1xtkA1 LYS 256 H 0.05 0.15 0.09 -0.55 8.42 8.16 1xtkA1 LYS 256 HA 0.06 0.16 0.50 -0.75 4.32 4.28 1xtkA1 LYS 256 HB2 0.04 -0.06 -0.11 -0.04 1.87 1.71 1xtkA1 LYS 256 HB3 0.05 -0.07 0.14 -0.04 1.79 1.87 1xtkA1 LYS 256 HG2 0.03 0.13 -0.03 -0.04 1.46 1.56 1xtkA1 LYS 256 HG3 0.03 -0.06 -0.96 -0.04 1.46 0.43 1xtkA1 LYS 256 HD2 0.03 -0.11 -0.16 -0.04 1.69 1.40 1xtkA1 LYS 256 HD3 0.03 0.12 -0.05 -0.04 1.68 1.75 1xtkA1 LYS 256 HE2 0.03 0.05 -0.01 -0.04 2.99 3.02 1xtkA1 LYS 256 HE3 0.03 -0.11 -0.07 -0.04 2.99 2.79 1xtkA1 LEU 257 H 0.07 0.19 0.07 -0.55 8.37 8.15 1xtkA1 LEU 257 HA 0.07 0.10 0.35 -0.75 4.35 4.11 1xtkA1 LEU 257 HB2 0.17 0.21 0.58 -0.04 1.64 2.56 1xtkA1 LEU 257 HB3 0.17 -0.04 0.09 -0.04 1.64 1.82 1xtkA1 LEU 257 HG 0.09 -0.12 -0.62 -0.04 1.64 0.95 1xtkA1 LEU 257 HD13 0.12 -0.02 -0.02 -0.04 0.93 0.97 1xtkA1 LEU 257 HD23 0.16 0.00 -0.14 -0.04 0.89 0.88 1xtkA1 THR 258 H -0.00 0.30 0.20 -0.55 8.28 8.22 1xtkA1 THR 258 HA 0.05 0.16 0.78 -0.75 4.39 4.63 1xtkA1 THR 258 HB 0.20 -0.14 0.05 -0.04 4.32 4.39 1xtkA1 THR 258 HG23 0.26 0.01 -0.22 -0.04 1.22 1.23 1xtkA1 LEU 259 H -0.51 0.18 0.09 -0.55 8.37 7.58 1xtkA1 LEU 259 HA -0.14 0.26 0.78 -0.75 4.35 4.50 1xtkA1 LEU 259 HB2 -0.30 0.02 0.05 -0.04 1.64 1.38 1xtkA1 LEU 259 HB3 -0.13 0.01 0.10 -0.04 1.64 1.59 1xtkA1 LEU 259 HG -1.11 -0.07 -0.19 -0.04 1.64 0.23 1xtkA1 LEU 259 HD13 -0.19 -0.01 -0.12 -0.04 0.93 0.57 1xtkA1 LEU 259 HD23 -0.10 0.03 -0.16 -0.04 0.89 0.63 1xtkA1 HIS 260 H 0.15 0.08 -0.20 -0.55 8.41 7.90 1xtkA1 HIS 260 HA 0.06 0.06 0.63 -0.75 4.63 4.63 1xtkA1 HIS 260 HB2 0.12 -0.01 0.08 -0.04 3.26 3.41 1xtkA1 HIS 260 HB3 0.06 0.03 0.08 -0.04 3.20 3.34 1xtkA1 HIS 260 HD2 0.04 0.01 -0.08 -0.04 6.97 6.90 1xtkA1 HIS 260 HE1 0.03 -0.01 0.02 -0.04 7.75 7.74 1xtkA1 GLY 261 H -0.20 0.11 0.23 -0.55 8.43 8.02 1xtkA1 GLY 261 HA2 -0.21 -0.03 0.34 -0.51 4.01 3.59 1xtkA1 GLY 261 HA3 -0.30 0.06 0.48 -0.51 4.01 3.74 1xtkA1 LEU 262 H -0.05 0.17 -0.05 -0.55 8.37 7.90 1xtkA1 LEU 262 HA -0.02 0.18 1.11 -0.75 4.35 4.86 1xtkA1 LEU 262 HB2 -0.03 -0.01 -0.37 -0.04 1.64 1.19 1xtkA1 LEU 262 HB3 -0.04 -0.05 -0.16 -0.04 1.64 1.35 1xtkA1 LEU 262 HG -0.03 0.09 -0.17 -0.04 1.64 1.49 1xtkA1 LEU 262 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1xtkA1 LEU 262 HD23 -0.04 -0.03 -0.22 -0.04 0.89 0.56 1xtkA1 GLN 263 H -0.01 0.61 0.39 -0.55 8.47 8.91 1xtkA1 GLN 263 HA -0.16 0.05 0.71 -0.75 4.36 4.20 1xtkA1 GLN 263 HB2 -0.01 -0.01 0.22 -0.04 2.15 2.32 1xtkA1 GLN 263 HB3 -0.03 -0.05 0.01 -0.04 2.02 1.91 1xtkA1 GLN 263 HG2 0.07 0.18 0.01 -0.04 2.40 2.62 1xtkA1 GLN 263 HG3 0.16 -0.11 -0.17 -0.04 2.39 2.23 1xtkA1 GLN 263 HE21 0.01 -0.06 -0.08 -0.04 6.97 6.80 1xtkA1 GLN 263 HE22 0.01 0.14 -0.14 -0.04 7.69 7.66 1xtkA1 GLN 264 H -0.41 0.22 0.27 -0.55 8.47 8.00 1xtkA1 GLN 264 HA -0.14 0.31 1.09 -0.75 4.36 4.87 1xtkA1 GLN 264 HB2 -0.09 -0.00 0.07 -0.04 2.15 2.08 1xtkA1 GLN 264 HB3 0.04 -0.03 -0.03 -0.04 2.02 1.96 1xtkA1 GLN 264 HG2 -0.01 0.03 -0.33 -0.04 2.40 2.05 1xtkA1 GLN 264 HG3 -0.08 0.11 -0.48 -0.04 2.39 1.90 1xtkA1 GLN 264 HE21 -0.05 -0.03 -0.17 -0.04 6.97 6.68 1xtkA1 GLN 264 HE22 0.06 -0.04 -0.16 -0.04 7.69 7.51 1xtkA1 TYR 265 H 0.03 0.79 0.45 -0.55 8.29 9.01 1xtkA1 TYR 265 HA 0.04 0.24 0.78 -0.75 4.56 4.87 1xtkA1 TYR 265 HB2 -0.04 -0.04 -0.07 -0.04 3.06 2.86 1xtkA1 TYR 265 HB3 -0.08 -0.05 -0.08 -0.04 2.98 2.73 1xtkA1 TYR 265 HD2 -0.06 -0.00 -0.25 -0.04 7.15 6.79 1xtkA1 TYR 265 HE2 -0.03 -0.03 -0.07 -0.04 6.85 6.69 1xtkA1 TYR 266 H -0.07 0.51 0.35 -0.55 8.29 8.53 1xtkA1 TYR 266 HA 0.16 0.06 0.98 -0.75 4.56 5.00 1xtkA1 TYR 266 HB2 0.11 0.03 0.03 -0.04 3.06 3.18 1xtkA1 TYR 266 HB3 0.09 0.01 -0.24 -0.04 2.98 2.80 1xtkA1 TYR 266 HD2 0.06 0.05 -0.40 -0.04 7.15 6.82 1xtkA1 TYR 266 HE2 0.03 0.02 -0.10 -0.04 6.85 6.77 1xtkA1 VAL 267 H 0.36 0.75 0.37 -0.55 8.24 9.17 1xtkA1 VAL 267 HA -0.03 0.14 0.97 -0.75 4.13 4.46 1xtkA1 VAL 267 HB 0.03 -0.06 0.00 -0.04 2.12 2.05 1xtkA1 VAL 267 HG13 -0.10 0.02 -0.14 -0.04 0.97 0.71 1xtkA1 VAL 267 HG23 0.11 0.01 -0.23 -0.04 0.95 0.81 1xtkA1 LYS 268 H 0.08 0.19 0.17 -0.55 8.42 8.30 1xtkA1 LYS 268 HA 0.08 0.26 0.95 -0.75 4.32 4.86 1xtkA1 LYS 268 HB2 0.08 -0.01 0.17 -0.04 1.87 2.07 1xtkA1 LYS 268 HB3 0.05 0.02 0.05 -0.04 1.79 1.87 1xtkA1 LYS 268 HG2 0.14 -0.03 -0.04 -0.04 1.46 1.50 1xtkA1 LYS 268 HG3 0.51 -0.03 -0.04 -0.04 1.46 1.85 1xtkA1 LYS 268 HD2 0.07 -0.01 -0.03 -0.04 1.69 1.69 1xtkA1 LYS 268 HD3 0.15 0.00 -0.04 -0.04 1.68 1.75 1xtkA1 LYS 268 HE2 0.22 0.01 0.02 -0.04 2.99 3.20 1xtkA1 LYS 268 HE3 0.09 0.00 0.03 -0.04 2.99 3.07 1xtkA1 LEU 269 H -0.05 0.68 0.33 -0.55 8.37 8.79 1xtkA1 LEU 269 HA -0.07 0.06 0.51 -0.75 4.35 4.10 1xtkA1 LEU 269 HB2 -0.16 -0.07 0.06 -0.04 1.64 1.43 1xtkA1 LEU 269 HB3 -0.18 0.19 -0.36 -0.04 1.64 1.24 1xtkA1 LEU 269 HG -0.32 -0.02 -0.33 -0.04 1.64 0.93 1xtkA1 LEU 269 HD13 -0.68 0.00 -0.24 -0.04 0.93 -0.03 1xtkA1 LEU 269 HD23 -0.42 0.03 -0.20 -0.04 0.89 0.26 1xtkA1 LYS 270 H -0.07 0.16 0.17 -0.55 8.42 8.13 1xtkA1 LYS 270 HA -0.04 0.18 0.68 -0.75 4.32 4.38 1xtkA1 LYS 270 HB2 -0.04 0.08 0.18 -0.04 1.87 2.05 1xtkA1 LYS 270 HB3 -0.03 -0.19 0.08 -0.04 1.79 1.61 1xtkA1 LYS 270 HG2 -0.02 0.06 0.08 -0.04 1.46 1.54 1xtkA1 LYS 270 HG3 -0.02 -0.01 0.15 -0.04 1.46 1.54 1xtkA1 LYS 270 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 1xtkA1 LYS 270 HD3 -0.02 0.04 0.04 -0.04 1.68 1.70 1xtkA1 LYS 270 HE2 -0.01 0.05 0.06 -0.04 2.99 3.06 1xtkA1 LYS 270 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 1xtkA1 ASP 271 H -0.03 0.22 0.23 -0.55 8.40 8.27 1xtkA1 ASP 271 HA -0.08 0.10 0.40 -0.75 4.63 4.30 1xtkA1 ASP 271 HB2 0.00 0.02 0.09 -0.04 2.71 2.77 1xtkA1 ASP 271 HB3 0.02 0.05 0.07 -0.04 2.70 2.80 1xtkA1 ASN 272 H -0.02 0.00 -0.41 -0.55 8.53 7.55 1xtkA1 ASN 272 HA 0.00 0.11 0.35 -0.75 4.76 4.47 1xtkA1 ASN 272 HB2 -0.01 -0.01 0.07 -0.04 2.88 2.89 1xtkA1 ASN 272 HB3 -0.02 -0.05 -0.01 -0.04 2.79 2.67 1xtkA1 ASN 272 HD21 -0.01 0.05 0.01 -0.04 7.03 7.04 1xtkA1 ASN 272 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.69 1xtkA1 GLU 273 H -0.06 0.64 -0.37 -0.55 8.60 8.25 1xtkA1 GLU 273 HA -0.03 0.20 0.84 -0.75 4.29 4.54 1xtkA1 GLU 273 HB2 -0.13 0.04 0.03 -0.04 2.09 1.99 1xtkA1 GLU 273 HB3 -0.09 0.02 0.01 -0.04 1.99 1.89 1xtkA1 GLU 273 HG2 -0.04 0.09 -0.06 -0.04 2.34 2.29 1xtkA1 GLU 273 HG3 -0.05 -0.15 -0.11 -0.04 2.34 1.99 1xtkA1 LYS 274 H -0.14 0.30 -0.04 -0.55 8.42 7.98 1xtkA1 LYS 274 HA -0.38 0.02 0.29 -0.75 4.32 3.49 1xtkA1 LYS 274 HB2 -0.16 0.09 0.14 -0.04 1.87 1.90 1xtkA1 LYS 274 HB3 -0.57 0.02 -0.01 -0.04 1.79 1.19 1xtkA1 LYS 274 HG2 -0.33 0.01 -0.01 -0.04 1.46 1.09 1xtkA1 LYS 274 HG3 -0.23 0.01 -0.08 -0.04 1.46 1.12 1xtkA1 LYS 274 HD2 -0.24 -0.12 0.07 -0.04 1.69 1.37 1xtkA1 LYS 274 HD3 -0.89 0.11 0.07 -0.04 1.68 0.92 1xtkA1 LYS 274 HE2 0.05 0.04 -0.00 -0.04 2.99 3.03 1xtkA1 LYS 274 HE3 -0.08 -0.10 -0.09 -0.04 2.99 2.68 1xtkA1 ASN 275 H 0.15 0.20 -0.25 -0.55 8.53 8.08 1xtkA1 ASN 275 HA 0.43 0.05 0.31 -0.75 4.76 4.80 1xtkA1 ASN 275 HB2 0.11 0.01 0.02 -0.04 2.88 2.98 1xtkA1 ASN 275 HB3 0.15 0.08 -0.07 -0.04 2.79 2.91 1xtkA1 ASN 275 HD21 0.13 -0.04 -0.04 -0.04 7.03 7.04 1xtkA1 ASN 275 HD22 0.09 0.04 -0.03 -0.04 7.74 7.79 1xtkA1 ARG 276 H 0.07 0.16 -0.16 -0.55 8.46 7.98 1xtkA1 ARG 276 HA 0.09 0.07 0.39 -0.75 4.34 4.14 1xtkA1 ARG 276 HB2 0.01 0.03 0.09 -0.04 1.90 1.99 1xtkA1 ARG 276 HB3 0.02 0.01 0.06 -0.04 1.80 1.85 1xtkA1 ARG 276 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.63 1xtkA1 ARG 276 HG3 0.01 0.01 0.12 -0.04 1.67 1.77 1xtkA1 ARG 276 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1xtkA1 ARG 276 HD3 -0.01 0.00 0.04 -0.04 3.22 3.21 1xtkA1 LYS 277 H 0.01 0.62 -0.14 -0.55 8.42 8.35 1xtkA1 LYS 277 HA 0.02 0.04 0.37 -0.75 4.32 4.00 1xtkA1 LYS 277 HB2 -0.18 -0.04 -0.08 -0.04 1.87 1.53 1xtkA1 LYS 277 HB3 -0.25 0.02 0.04 -0.04 1.79 1.56 1xtkA1 LYS 277 HG2 -0.35 -0.04 -0.14 -0.04 1.46 0.88 1xtkA1 LYS 277 HG3 0.02 0.02 -0.25 -0.04 1.46 1.20 1xtkA1 LYS 277 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 1xtkA1 LYS 277 HD3 -0.07 -0.02 -0.06 -0.04 1.68 1.49 1xtkA1 LYS 277 HE2 -0.07 -0.04 -0.09 -0.04 2.99 2.75 1xtkA1 LYS 277 HE3 0.02 0.02 -0.10 -0.04 2.99 2.89 1xtkA1 LEU 278 H 0.19 0.88 0.06 -0.55 8.37 8.95 1xtkA1 LEU 278 HA 0.01 -0.03 0.30 -0.75 4.35 3.88 1xtkA1 LEU 278 HB2 0.26 -0.10 0.03 -0.04 1.64 1.79 1xtkA1 LEU 278 HB3 0.17 0.10 0.10 -0.04 1.64 1.97 1xtkA1 LEU 278 HG -0.61 0.08 -0.37 -0.04 1.64 0.71 1xtkA1 LEU 278 HD13 -1.00 -0.02 -0.07 -0.04 0.93 -0.19 1xtkA1 LEU 278 HD23 -0.20 -0.02 -0.11 -0.04 0.89 0.52 1xtkA1 PHE 279 H 0.31 0.65 -0.27 -0.55 8.34 8.47 1xtkA1 PHE 279 HA -0.12 0.04 0.42 -0.75 4.62 4.21 1xtkA1 PHE 279 HB2 0.04 0.07 0.14 -0.04 3.15 3.35 1xtkA1 PHE 279 HB3 0.09 -0.01 -0.05 -0.04 3.06 3.05 1xtkA1 PHE 279 HD2 0.19 0.34 0.05 -0.04 7.28 7.82 1xtkA1 PHE 279 HE2 0.20 -0.01 -0.06 -0.04 7.38 7.47 1xtkA1 PHE 279 HZ 0.03 -0.02 -0.26 -0.04 7.32 7.03 1xtkA1 ASP 280 H 0.16 0.55 -0.13 -0.55 8.40 8.44 1xtkA1 ASP 280 HA 0.13 0.01 0.45 -0.75 4.63 4.46 1xtkA1 ASP 280 HB2 0.07 0.09 0.25 -0.04 2.71 3.08 1xtkA1 ASP 280 HB3 0.07 -0.07 0.02 -0.04 2.70 2.67 1xtkA1 LEU 281 H 0.08 0.76 -0.08 -0.55 8.37 8.59 1xtkA1 LEU 281 HA 0.11 -0.05 0.35 -0.75 4.35 4.01 1xtkA1 LEU 281 HB2 0.06 0.16 0.09 -0.04 1.64 1.91 1xtkA1 LEU 281 HB3 0.27 -0.04 -0.10 -0.04 1.64 1.72 1xtkA1 LEU 281 HG 0.15 0.07 -0.09 -0.04 1.64 1.73 1xtkA1 LEU 281 HD13 0.48 -0.04 -0.19 -0.04 0.93 1.14 1xtkA1 LEU 281 HD23 0.12 -0.01 -0.08 -0.04 0.89 0.87 1xtkA1 LEU 282 H -0.06 0.49 -0.19 -0.55 8.37 8.06 1xtkA1 LEU 282 HA 0.09 0.00 0.30 -0.75 4.35 3.99 1xtkA1 LEU 282 HB2 -0.31 0.07 0.06 -0.04 1.64 1.41 1xtkA1 LEU 282 HB3 -0.16 0.01 -0.03 -0.04 1.64 1.42 1xtkA1 LEU 282 HG -0.53 0.11 -0.04 -0.04 1.64 1.14 1xtkA1 LEU 282 HD13 -1.13 -0.03 -0.13 -0.04 0.93 -0.41 1xtkA1 LEU 282 HD23 -0.44 -0.02 -0.11 -0.04 0.89 0.27 1xtkA1 ASP 283 H 0.15 0.29 -0.50 -0.55 8.40 7.79 1xtkA1 ASP 283 HA 0.22 0.07 0.57 -0.75 4.63 4.74 1xtkA1 ASP 283 HB2 0.15 0.18 0.21 -0.04 2.71 3.21 1xtkA1 ASP 283 HB3 0.13 -0.10 -0.00 -0.04 2.70 2.68 1xtkA1 VAL 284 H 0.13 0.26 -0.01 -0.55 8.24 8.07 1xtkA1 VAL 284 HA 0.09 0.01 0.51 -0.75 4.13 3.98 1xtkA1 VAL 284 HB 0.09 -0.05 0.17 -0.04 2.12 2.29 1xtkA1 VAL 284 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.87 1xtkA1 VAL 284 HG23 0.07 0.04 0.02 -0.04 0.95 1.04 1xtkA1 LEU 285 H 0.15 0.33 0.09 -0.55 8.37 8.40 1xtkA1 LEU 285 HA 0.18 -0.09 0.34 -0.75 4.35 4.02 1xtkA1 LEU 285 HB2 0.23 0.09 -0.08 -0.04 1.64 1.84 1xtkA1 LEU 285 HB3 0.19 0.00 -0.04 -0.04 1.64 1.75 1xtkA1 LEU 285 HG 0.11 0.04 0.06 -0.04 1.64 1.81 1xtkA1 LEU 285 HD13 0.00 -0.03 -0.14 -0.04 0.93 0.73 1xtkA1 LEU 285 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 1xtkA1 GLU 286 H 0.32 0.03 0.18 -0.55 8.60 8.59 1xtkA1 GLU 286 HA 0.05 0.25 0.82 -0.75 4.29 4.66 1xtkA1 GLU 286 HB2 0.10 -0.10 0.12 -0.04 2.09 2.17 1xtkA1 GLU 286 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 1xtkA1 GLU 286 HG2 0.03 0.10 -0.01 -0.04 2.34 2.41 1xtkA1 GLU 286 HG3 0.10 0.07 -0.06 -0.04 2.34 2.41 1xtkA1 PHE 287 H -0.32 0.33 0.19 -0.55 8.34 7.99 1xtkA1 PHE 287 HA 0.09 0.02 0.53 -0.75 4.62 4.51 1xtkA1 PHE 287 HB2 0.10 -0.09 0.01 -0.04 3.15 3.13 1xtkA1 PHE 287 HB3 0.15 0.11 -0.23 -0.04 3.06 3.05 1xtkA1 PHE 287 HD2 0.09 -0.01 -0.60 -0.04 7.28 6.72 1xtkA1 PHE 287 HE2 0.07 0.25 -0.11 -0.04 7.38 7.55 1xtkA1 PHE 287 HZ 0.09 -0.02 -0.09 -0.04 7.32 7.25 1xtkA1 ASN 288 H 0.19 0.09 0.29 -0.55 8.53 8.55 1xtkA1 ASN 288 HA -0.02 0.24 0.81 -0.75 4.76 5.05 1xtkA1 ASN 288 HB2 0.06 0.39 0.33 -0.04 2.88 3.62 1xtkA1 ASN 288 HB3 0.02 -0.06 0.09 -0.04 2.79 2.79 1xtkA1 ASN 288 HD21 -0.01 -0.07 0.00 -0.04 7.03 6.91 1xtkA1 ASN 288 HD22 0.01 -0.02 0.05 -0.04 7.74 7.74 1xtkA1 GLN 289 H 0.26 0.00 0.34 -0.55 8.47 8.52 1xtkA1 GLN 289 HA 0.29 0.66 0.58 -0.75 4.36 5.14 1xtkA1 GLN 289 HB2 0.06 -0.13 -0.50 -0.04 2.15 1.54 1xtkA1 GLN 289 HB3 0.16 -0.04 -0.12 -0.04 2.02 1.98 1xtkA1 GLN 289 HG2 -0.01 0.12 -0.18 -0.04 2.40 2.29 1xtkA1 GLN 289 HG3 -0.04 0.00 -0.51 -0.04 2.39 1.80 1xtkA1 GLN 289 HE21 -1.18 0.14 -0.25 -0.04 6.97 5.64 1xtkA1 GLN 289 HE22 -0.40 -0.07 -0.28 -0.04 7.69 6.89 1xtkA1 VAL 290 H 0.22 0.58 0.40 -0.55 8.24 8.89 1xtkA1 VAL 290 HA -0.01 0.16 1.08 -0.75 4.13 4.61 1xtkA1 VAL 290 HB -0.24 0.06 0.10 -0.04 2.12 1.99 1xtkA1 VAL 290 HG13 -0.07 -0.03 -0.18 -0.04 0.97 0.65 1xtkA1 VAL 290 HG23 -0.96 0.00 -0.15 -0.04 0.95 -0.19 1xtkA1 VAL 291 H -0.01 0.68 0.43 -0.55 8.24 8.79 1xtkA1 VAL 291 HA -0.19 0.20 1.04 -0.75 4.13 4.43 1xtkA1 VAL 291 HB -0.02 -0.01 0.20 -0.04 2.12 2.25 1xtkA1 VAL 291 HG13 -0.54 -0.02 -0.11 -0.04 0.97 0.26 1xtkA1 VAL 291 HG23 0.09 0.00 -0.18 -0.04 0.95 0.82 1xtkA1 ILE 292 H -0.28 0.82 0.39 -0.55 8.25 8.63 1xtkA1 ILE 292 HA -0.02 0.15 1.18 -0.75 4.18 4.74 1xtkA1 ILE 292 HB -0.24 -0.02 0.13 -0.04 1.89 1.72 1xtkA1 ILE 292 HG12 -0.19 0.01 -0.13 -0.04 1.49 1.13 1xtkA1 ILE 292 HG13 -0.17 -0.00 -0.31 -0.04 1.21 0.68 1xtkA1 ILE 292 HG23 -0.18 -0.03 -0.14 -0.04 0.93 0.53 1xtkA1 ILE 292 HD13 -0.41 0.01 -0.14 -0.04 0.88 0.29 1xtkA1 PHE 293 H 0.15 0.71 0.33 -0.55 8.34 8.98 1xtkA1 PHE 293 HA -0.06 0.34 1.00 -0.75 4.62 5.14 1xtkA1 PHE 293 HB2 -0.05 0.02 0.27 -0.04 3.15 3.35 1xtkA1 PHE 293 HB3 -0.04 0.03 -0.00 -0.04 3.06 3.01 1xtkA1 PHE 293 HD2 -0.07 0.12 -0.20 -0.04 7.28 7.10 1xtkA1 PHE 293 HE2 -0.07 -0.05 -0.09 -0.04 7.38 7.13 1xtkA1 PHE 293 HZ -0.03 0.07 -0.03 -0.04 7.32 7.29 1xtkA1 VAL 294 H 0.05 0.65 0.37 -0.55 8.24 8.75 1xtkA1 VAL 294 HA 0.13 0.07 0.80 -0.75 4.13 4.38 1xtkA1 VAL 294 HB 0.00 -0.21 -0.00 -0.04 2.12 1.86 1xtkA1 VAL 294 HG13 -0.20 0.04 -0.30 -0.04 0.97 0.47 1xtkA1 VAL 294 HG23 -0.04 0.06 -0.25 -0.04 0.95 0.67 1xtkA1 LYS 295 H 0.08 0.04 0.11 -0.55 8.42 8.10 1xtkA1 LYS 295 HA 0.04 0.25 0.66 -0.75 4.32 4.52 1xtkA1 LYS 295 HB2 0.03 0.03 0.04 -0.04 1.87 1.94 1xtkA1 LYS 295 HB3 0.06 0.04 0.05 -0.04 1.79 1.89 1xtkA1 LYS 295 HG2 0.07 -0.02 0.12 -0.04 1.46 1.58 1xtkA1 LYS 295 HG3 0.03 -0.08 0.04 -0.04 1.46 1.41 1xtkA1 LYS 295 HD2 0.03 -0.02 0.00 -0.04 1.69 1.66 1xtkA1 LYS 295 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 1xtkA1 LYS 295 HE2 0.04 0.05 0.02 -0.04 2.99 3.06 1xtkA1 LYS 295 HE3 0.06 -0.01 0.04 -0.04 2.99 3.04 1xtkA1 SER 296 H 0.01 -0.01 0.06 -0.55 8.46 7.98 1xtkA1 SER 296 HA -0.01 0.37 1.01 -0.75 4.49 5.10 1xtkA1 SER 296 HB2 -0.02 -0.07 0.19 -0.04 3.95 4.01 1xtkA1 SER 296 HB3 -0.00 0.14 -0.03 -0.04 3.93 3.99 1xtkA1 VAL 297 H -0.05 0.22 0.17 -0.55 8.24 8.02 1xtkA1 VAL 297 HA -0.15 0.13 0.53 -0.75 4.13 3.89 1xtkA1 VAL 297 HB -0.11 0.01 0.11 -0.04 2.12 2.10 1xtkA1 VAL 297 HG13 -0.63 0.05 -0.16 -0.04 0.97 0.18 1xtkA1 VAL 297 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 1xtkA1 GLN 298 H -0.08 0.08 0.04 -0.55 8.47 7.97 1xtkA1 GLN 298 HA -0.10 0.17 0.40 -0.75 4.36 4.07 1xtkA1 GLN 298 HB2 -0.05 0.05 0.11 -0.04 2.15 2.22 1xtkA1 GLN 298 HB3 -0.04 -0.08 0.07 -0.04 2.02 1.93 1xtkA1 GLN 298 HG2 -0.04 0.06 0.02 -0.04 2.40 2.40 1xtkA1 GLN 298 HG3 -0.02 0.05 -0.01 -0.04 2.39 2.37 1xtkA1 GLN 298 HE21 -0.01 0.02 -0.12 -0.04 6.97 6.82 1xtkA1 GLN 298 HE22 -0.02 0.05 -0.06 -0.04 7.69 7.61 1xtkA1 ARG 299 H -0.04 -0.04 -0.37 -0.55 8.46 7.45 1xtkA1 ARG 299 HA -0.03 0.13 0.34 -0.75 4.34 4.03 1xtkA1 ARG 299 HB2 -0.02 -0.02 -0.00 -0.04 1.90 1.82 1xtkA1 ARG 299 HB3 -0.00 0.09 -0.01 -0.04 1.80 1.83 1xtkA1 ARG 299 HG2 0.00 -0.04 -0.02 -0.04 1.67 1.57 1xtkA1 ARG 299 HG3 0.02 -0.11 0.04 -0.04 1.67 1.59 1xtkA1 ARG 299 HD2 0.06 0.07 -0.01 -0.04 3.22 3.30 1xtkA1 ARG 299 HD3 0.05 0.05 -0.01 -0.04 3.22 3.26 1xtkA1 CYS 300 H -0.08 0.23 -0.38 -0.55 8.50 7.73 1xtkA1 CYS 300 HA -0.10 0.06 0.28 -0.75 4.58 4.07 1xtkA1 CYS 300 HB2 -0.04 0.08 -0.03 -0.04 2.97 2.95 1xtkA1 CYS 300 HB3 -0.08 0.01 0.08 -0.04 2.97 2.94 1xtkA1 ILE 301 H -0.14 0.60 -0.14 -0.55 8.25 8.02 1xtkA1 ILE 301 HA -0.02 0.04 0.33 -0.75 4.18 3.78 1xtkA1 ILE 301 HB -0.12 0.06 0.11 -0.04 1.89 1.90 1xtkA1 ILE 301 HG12 -0.01 0.01 -0.00 -0.04 1.49 1.45 1xtkA1 ILE 301 HG13 -0.44 -0.02 0.03 -0.04 1.21 0.73 1xtkA1 ILE 301 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 1xtkA1 ILE 301 HD13 -0.20 -0.01 -0.06 -0.04 0.88 0.57 1xtkA1 ALA 302 H -0.06 0.36 -0.30 -0.55 8.40 7.85 1xtkA1 ALA 302 HA -0.02 0.08 0.45 -0.75 4.34 4.09 1xtkA1 ALA 302 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.40 1xtkA1 LEU 303 H -0.09 0.59 -0.04 -0.55 8.37 8.28 1xtkA1 LEU 303 HA -0.05 0.02 0.38 -0.75 4.35 3.95 1xtkA1 LEU 303 HB2 -0.28 -0.04 0.07 -0.04 1.64 1.35 1xtkA1 LEU 303 HB3 -0.22 0.05 0.08 -0.04 1.64 1.51 1xtkA1 LEU 303 HG -0.26 0.06 -0.23 -0.04 1.64 1.18 1xtkA1 LEU 303 HD13 -0.18 -0.01 -0.04 -0.04 0.93 0.66 1xtkA1 LEU 303 HD23 -0.75 -0.02 -0.12 -0.04 0.89 -0.04 1xtkA1 ALA 304 H -0.07 0.56 -0.15 -0.55 8.40 8.18 1xtkA1 ALA 304 HA -0.05 0.05 0.27 -0.75 4.34 3.85 1xtkA1 ALA 304 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 1xtkA1 GLN 305 H -0.00 0.45 -0.23 -0.55 8.47 8.14 1xtkA1 GLN 305 HA 0.04 0.02 0.39 -0.75 4.36 4.05 1xtkA1 GLN 305 HB2 0.01 0.04 0.15 -0.04 2.15 2.31 1xtkA1 GLN 305 HB3 0.01 0.08 0.16 -0.04 2.02 2.23 1xtkA1 GLN 305 HG2 0.03 -0.02 -0.22 -0.04 2.40 2.15 1xtkA1 GLN 305 HG3 0.02 -0.02 0.02 -0.04 2.39 2.37 1xtkA1 GLN 305 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 1xtkA1 GLN 305 HE22 0.02 0.01 -0.04 -0.04 7.69 7.63 1xtkA1 LEU 306 H 0.04 0.57 -0.21 -0.55 8.37 8.22 1xtkA1 LEU 306 HA 0.07 -0.02 0.39 -0.75 4.35 4.03 1xtkA1 LEU 306 HB2 0.05 -0.05 0.07 -0.04 1.64 1.66 1xtkA1 LEU 306 HB3 0.09 0.11 0.17 -0.04 1.64 1.97 1xtkA1 LEU 306 HG 0.32 0.06 -0.31 -0.04 1.64 1.67 1xtkA1 LEU 306 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 1xtkA1 LEU 306 HD23 0.06 -0.04 -0.07 -0.04 0.89 0.81 1xtkA1 LEU 307 H 0.10 0.60 -0.15 -0.55 8.37 8.37 1xtkA1 LEU 307 HA 0.43 0.02 0.38 -0.75 4.35 4.43 1xtkA1 LEU 307 HB2 0.03 0.10 0.10 -0.04 1.64 1.82 1xtkA1 LEU 307 HB3 0.05 0.10 -0.05 -0.04 1.64 1.71 1xtkA1 LEU 307 HG -0.05 0.06 -0.04 -0.04 1.64 1.57 1xtkA1 LEU 307 HD13 -0.24 -0.04 -0.19 -0.04 0.93 0.42 1xtkA1 LEU 307 HD23 -0.72 -0.01 -0.10 -0.04 0.89 0.02 1xtkA1 VAL 308 H 0.10 0.59 -0.14 -0.55 8.24 8.25 1xtkA1 VAL 308 HA 0.13 -0.03 0.17 -0.75 4.13 3.65 1xtkA1 VAL 308 HB 0.07 0.10 0.19 -0.04 2.12 2.44 1xtkA1 VAL 308 HG13 0.06 -0.03 -0.15 -0.04 0.97 0.82 1xtkA1 VAL 308 HG23 0.08 -0.02 0.09 -0.04 0.95 1.05 1xtkA1 GLU 309 H 0.09 0.59 -0.17 -0.55 8.60 8.56 1xtkA1 GLU 309 HA 0.05 0.02 0.48 -0.75 4.29 4.08 1xtkA1 GLU 309 HB2 0.06 0.09 0.08 -0.04 2.09 2.28 1xtkA1 GLU 309 HB3 0.03 -0.07 0.08 -0.04 1.99 1.99 1xtkA1 GLU 309 HG2 0.04 -0.06 0.02 -0.04 2.34 2.29 1xtkA1 GLU 309 HG3 0.05 0.29 0.07 -0.04 2.34 2.70 1xtkA1 GLN 310 H 0.18 0.33 -0.67 -0.55 8.47 7.76 1xtkA1 GLN 310 HA 0.05 0.07 0.66 -0.75 4.36 4.40 1xtkA1 GLN 310 HB2 0.59 0.09 0.11 -0.04 2.15 2.90 1xtkA1 GLN 310 HB3 0.32 -0.05 0.14 -0.04 2.02 2.39 1xtkA1 GLN 310 HG2 0.11 0.19 -0.03 -0.04 2.40 2.63 1xtkA1 GLN 310 HG3 -0.01 -0.11 -0.05 -0.04 2.39 2.18 1xtkA1 GLN 310 HE21 -0.02 -0.05 -0.07 -0.04 6.97 6.79 1xtkA1 GLN 310 HE22 0.01 -0.02 -0.24 -0.04 7.69 7.40 1xtkA1 ASN 311 H 0.04 0.23 -0.67 -0.55 8.53 7.58 1xtkA1 ASN 311 HA 0.01 0.01 0.28 -0.75 4.76 4.30 1xtkA1 ASN 311 HB2 -0.18 0.12 -0.03 -0.04 2.88 2.76 1xtkA1 ASN 311 HB3 -0.08 -0.06 0.16 -0.04 2.79 2.77 1xtkA1 ASN 311 HD21 -0.01 -0.04 0.00 -0.04 7.03 6.94 1xtkA1 ASN 311 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.69 1xtkA1 PHE 312 H 0.17 0.33 -0.27 -0.55 8.34 8.02 1xtkA1 PHE 312 HA 0.05 0.15 0.67 -0.75 4.62 4.74 1xtkA1 PHE 312 HB2 0.08 0.30 0.02 -0.04 3.15 3.50 1xtkA1 PHE 312 HB3 0.00 -0.13 -0.04 -0.04 3.06 2.85 1xtkA1 PHE 312 HD2 0.21 -0.04 -0.05 -0.04 7.28 7.36 1xtkA1 PHE 312 HE2 0.30 -0.01 -0.06 -0.04 7.38 7.56 1xtkA1 PHE 312 HZ 0.12 0.00 -0.11 -0.04 7.32 7.29 1xtkA1 PRO 313 HA 0.16 -0.03 0.38 -0.51 4.44 4.43 1xtkA1 PRO 313 HB2 0.20 -0.08 0.12 -0.04 2.28 2.48 1xtkA1 PRO 313 HB3 0.32 0.02 0.06 -0.04 2.02 2.38 1xtkA1 PRO 313 HG2 0.14 0.01 0.03 -0.04 2.03 2.17 1xtkA1 PRO 313 HG3 0.16 0.03 0.03 -0.04 2.03 2.21 1xtkA1 PRO 313 HD2 0.08 0.13 -0.01 -0.04 3.68 3.84 1xtkA1 PRO 313 HD3 0.06 0.15 -0.58 -0.04 3.65 3.23 1xtkA1 ALA 314 H 0.12 0.17 0.24 -0.55 8.40 8.38 1xtkA1 ALA 314 HA 0.11 0.22 0.99 -0.75 4.34 4.91 1xtkA1 ALA 314 HB3 0.01 0.00 -0.06 -0.04 1.41 1.32 1xtkA1 ILE 315 H -0.02 0.47 0.39 -0.55 8.25 8.54 1xtkA1 ILE 315 HA 0.03 0.15 0.97 -0.75 4.18 4.57 1xtkA1 ILE 315 HB 0.04 -0.01 0.11 -0.04 1.89 1.99 1xtkA1 ILE 315 HG12 0.03 0.09 -0.04 -0.04 1.49 1.53 1xtkA1 ILE 315 HG13 -0.18 -0.11 0.01 -0.04 1.21 0.89 1xtkA1 ILE 315 HG23 0.16 0.03 -0.08 -0.04 0.93 0.99 1xtkA1 ILE 315 HD13 -0.01 -0.01 -0.41 -0.04 0.88 0.40 1xtkA1 ALA 316 H -0.00 0.18 0.18 -0.55 8.40 8.21 1xtkA1 ALA 316 HA -0.06 0.34 1.08 -0.75 4.34 4.95 1xtkA1 ALA 316 HB3 0.06 -0.02 -0.02 -0.04 1.41 1.38 1xtkA1 ILE 317 H -0.07 0.68 0.24 -0.55 8.25 8.55 1xtkA1 ILE 317 HA -0.15 0.16 0.80 -0.75 4.18 4.24 1xtkA1 ILE 317 HB -0.12 -0.03 0.05 -0.04 1.89 1.75 1xtkA1 ILE 317 HG12 -0.01 0.05 -0.01 -0.04 1.49 1.48 1xtkA1 ILE 317 HG13 -0.04 -0.01 -0.57 -0.04 1.21 0.56 1xtkA1 ILE 317 HG23 -0.14 -0.02 -0.14 -0.04 0.93 0.59 1xtkA1 ILE 317 HD13 0.13 0.01 -0.20 -0.04 0.88 0.77 1xtkA1 HIS 318 H -0.48 0.28 0.06 -0.55 8.41 7.72 1xtkA1 HIS 318 HA -0.07 0.11 0.98 -0.75 4.63 4.89 1xtkA1 HIS 318 HB2 -0.04 -0.10 0.04 -0.04 3.26 3.13 1xtkA1 HIS 318 HB3 -0.06 0.08 -0.10 -0.04 3.20 3.08 1xtkA1 HIS 318 HD2 -0.04 0.03 -0.20 -0.04 6.97 6.72 1xtkA1 HIS 318 HE1 -0.01 0.23 -0.08 -0.04 7.75 7.84 1xtkA1 ARG 319 H 0.04 0.15 0.11 -0.55 8.46 8.22 1xtkA1 ARG 319 HA -0.04 0.13 0.34 -0.75 4.34 4.01 1xtkA1 ARG 319 HB2 -0.01 0.02 0.14 -0.04 1.90 2.01 1xtkA1 ARG 319 HB3 -0.02 0.07 0.11 -0.04 1.80 1.92 1xtkA1 ARG 319 HG2 0.04 -0.14 0.01 -0.04 1.67 1.53 1xtkA1 ARG 319 HG3 0.02 0.02 -0.18 -0.04 1.67 1.49 1xtkA1 ARG 319 HD2 -0.00 -0.08 0.02 -0.04 3.22 3.12 1xtkA1 ARG 319 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 1xtkA1 GLY 320 H 0.34 -0.02 -1.13 -0.55 8.43 7.06 1xtkA1 GLY 320 HA2 0.07 0.19 0.79 -0.51 4.01 4.55 1xtkA1 GLY 320 HA3 0.20 -0.07 0.28 -0.51 4.01 3.90 1xtkA1 MET 321 H -0.03 0.32 -0.19 -0.55 8.47 8.03 1xtkA1 MET 321 HA 0.00 0.16 0.60 -0.75 4.52 4.52 1xtkA1 MET 321 HB2 -0.08 0.02 0.03 -0.04 2.15 2.08 1xtkA1 MET 321 HB3 -0.13 0.08 -0.00 -0.04 2.03 1.94 1xtkA1 MET 321 HG2 -0.40 0.14 -0.07 -0.04 2.63 2.26 1xtkA1 MET 321 HG3 -0.18 -0.03 -0.09 -0.04 2.56 2.23 1xtkA1 MET 321 HE3 -0.10 -0.00 -0.16 -0.04 2.10 1.79 1xtkA1 PRO 322 HA 0.03 0.04 0.47 -0.51 4.44 4.48 1xtkA1 PRO 322 HB2 -0.00 -0.06 0.06 -0.04 2.28 2.24 1xtkA1 PRO 322 HB3 0.02 0.12 0.13 -0.04 2.02 2.25 1xtkA1 PRO 322 HG2 -0.00 -0.11 0.14 -0.04 2.03 2.01 1xtkA1 PRO 322 HG3 0.01 0.16 0.10 -0.04 2.03 2.25 1xtkA1 PRO 322 HD2 -0.01 0.14 0.24 -0.04 3.68 4.01 1xtkA1 PRO 322 HD3 0.02 0.18 0.16 -0.04 3.65 3.98 1xtkA1 GLN 323 H 0.01 0.18 0.19 -0.55 8.47 8.30 1xtkA1 GLN 323 HA 0.03 0.08 0.37 -0.75 4.36 4.09 1xtkA1 GLN 323 HB2 -0.03 0.01 0.08 -0.04 2.15 2.17 1xtkA1 GLN 323 HB3 0.01 0.06 -0.00 -0.04 2.02 2.05 1xtkA1 GLN 323 HG2 0.02 -0.01 0.12 -0.04 2.40 2.49 1xtkA1 GLN 323 HG3 -0.01 0.03 0.03 -0.04 2.39 2.40 1xtkA1 GLN 323 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.92 1xtkA1 GLN 323 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 1xtkA1 GLU 324 H -0.02 0.06 -0.31 -0.55 8.60 7.79 1xtkA1 GLU 324 HA 0.00 0.15 0.39 -0.75 4.29 4.08 1xtkA1 GLU 324 HB2 -0.04 0.03 0.06 -0.04 2.09 2.09 1xtkA1 GLU 324 HB3 -0.02 -0.08 0.03 -0.04 1.99 1.89 1xtkA1 GLU 324 HG2 -0.01 0.09 0.01 -0.04 2.34 2.40 1xtkA1 GLU 324 HG3 -0.03 0.05 -0.03 -0.04 2.34 2.30 1xtkA1 GLU 325 H 0.00 0.15 -0.19 -0.55 8.60 8.01 1xtkA1 GLU 325 HA 0.02 0.08 0.45 -0.75 4.29 4.09 1xtkA1 GLU 325 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.12 1xtkA1 GLU 325 HB3 -0.02 0.08 0.06 -0.04 1.99 2.06 1xtkA1 GLU 325 HG2 -0.03 -0.01 0.01 -0.04 2.34 2.28 1xtkA1 GLU 325 HG3 -0.04 0.00 -0.17 -0.04 2.34 2.09 1xtkA1 ARG 326 H 0.02 0.46 -0.19 -0.55 8.46 8.20 1xtkA1 ARG 326 HA 0.02 0.02 0.40 -0.75 4.34 4.02 1xtkA1 ARG 326 HB2 0.05 0.01 0.06 -0.04 1.90 1.97 1xtkA1 ARG 326 HB3 0.09 -0.01 -0.10 -0.04 1.80 1.74 1xtkA1 ARG 326 HG2 -0.13 -0.06 -0.11 -0.04 1.67 1.33 1xtkA1 ARG 326 HG3 -0.10 -0.04 -0.09 -0.04 1.67 1.40 1xtkA1 ARG 326 HD2 -0.10 0.01 -0.09 -0.04 3.22 3.00 1xtkA1 ARG 326 HD3 -0.04 0.13 -0.19 -0.04 3.22 3.07 1xtkA1 LEU 327 H 0.12 0.79 -0.08 -0.55 8.37 8.65 1xtkA1 LEU 327 HA 0.15 -0.03 0.39 -0.75 4.35 4.11 1xtkA1 LEU 327 HB2 0.06 0.06 0.19 -0.04 1.64 1.90 1xtkA1 LEU 327 HB3 0.05 0.15 -0.01 -0.04 1.64 1.79 1xtkA1 LEU 327 HG 0.11 -0.06 0.03 -0.04 1.64 1.68 1xtkA1 LEU 327 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 1xtkA1 LEU 327 HD23 -0.28 -0.01 -0.01 -0.04 0.89 0.54 1xtkA1 SER 328 H 0.07 0.64 -0.09 -0.55 8.46 8.52 1xtkA1 SER 328 HA 0.06 0.09 0.45 -0.75 4.49 4.33 1xtkA1 SER 328 HB2 0.04 0.07 0.12 -0.04 3.95 4.13 1xtkA1 SER 328 HB3 0.04 -0.02 0.20 -0.04 3.93 4.11 1xtkA1 ARG 329 H 0.08 0.63 -0.06 -0.55 8.46 8.55 1xtkA1 ARG 329 HA 0.08 0.00 0.39 -0.75 4.34 4.06 1xtkA1 ARG 329 HB2 0.06 0.12 0.18 -0.04 1.90 2.22 1xtkA1 ARG 329 HB3 0.06 -0.05 -0.06 -0.04 1.80 1.71 1xtkA1 ARG 329 HG2 0.04 -0.05 0.07 -0.04 1.67 1.68 1xtkA1 ARG 329 HG3 0.03 0.03 0.11 -0.04 1.67 1.80 1xtkA1 ARG 329 HD2 -0.03 -0.08 0.01 -0.04 3.22 3.08 1xtkA1 ARG 329 HD3 -0.01 0.22 0.11 -0.04 3.22 3.50 1xtkA1 TYR 330 H 0.27 0.53 -0.23 -0.55 8.29 8.30 1xtkA1 TYR 330 HA 0.14 -0.01 0.38 -0.75 4.56 4.31 1xtkA1 TYR 330 HB2 0.29 -0.00 0.07 -0.04 3.06 3.38 1xtkA1 TYR 330 HB3 0.09 0.11 0.08 -0.04 2.98 3.23 1xtkA1 TYR 330 HD2 -0.06 0.02 -0.04 -0.04 7.15 7.03 1xtkA1 TYR 330 HE2 0.07 -0.00 -0.06 -0.04 6.85 6.82 1xtkA1 GLN 331 H 0.12 0.47 -0.24 -0.55 8.47 8.28 1xtkA1 GLN 331 HA -0.11 -0.01 0.32 -0.75 4.36 3.81 1xtkA1 GLN 331 HB2 0.04 0.23 0.22 -0.04 2.15 2.59 1xtkA1 GLN 331 HB3 0.03 0.06 0.14 -0.04 2.02 2.20 1xtkA1 GLN 331 HG2 -0.01 -0.02 0.06 -0.04 2.40 2.40 1xtkA1 GLN 331 HG3 0.03 -0.01 0.03 -0.04 2.39 2.40 1xtkA1 GLN 331 HE21 -0.00 -0.05 -0.13 -0.04 6.97 6.75 1xtkA1 GLN 331 HE22 0.01 0.02 -0.13 -0.04 7.69 7.55 1xtkA1 GLN 332 H 0.07 0.60 -0.11 -0.55 8.47 8.49 1xtkA1 GLN 332 HA 0.02 -0.02 0.34 -0.75 4.36 3.95 1xtkA1 GLN 332 HB2 0.10 0.17 0.15 -0.04 2.15 2.53 1xtkA1 GLN 332 HB3 0.06 -0.07 0.02 -0.04 2.02 1.98 1xtkA1 GLN 332 HG2 0.03 -0.06 0.01 -0.04 2.40 2.34 1xtkA1 GLN 332 HG3 0.05 0.42 0.03 -0.04 2.39 2.85 1xtkA1 GLN 332 HE21 0.04 -0.06 -0.01 -0.04 6.97 6.90 1xtkA1 GLN 332 HE22 0.04 0.01 -0.01 -0.04 7.69 7.69 1xtkA1 PHE 333 H 0.21 0.47 -0.35 -0.55 8.34 8.11 1xtkA1 PHE 333 HA 0.04 -0.04 0.26 -0.75 4.62 4.12 1xtkA1 PHE 333 HB2 0.07 -0.02 0.10 -0.04 3.15 3.26 1xtkA1 PHE 333 HB3 -0.01 0.18 0.10 -0.04 3.06 3.29 1xtkA1 PHE 333 HD2 0.06 -0.00 -0.04 -0.04 7.28 7.26 1xtkA1 PHE 333 HE2 0.07 -0.07 -0.25 -0.04 7.38 7.09 1xtkA1 PHE 333 HZ 0.05 0.13 -0.10 -0.04 7.32 7.36 1xtkA1 LYS 334 H -0.04 0.66 -0.88 -0.55 8.42 7.61 1xtkA1 LYS 334 HA -0.21 0.07 0.83 -0.75 4.32 4.26 1xtkA1 LYS 334 HB2 -0.07 0.08 0.11 -0.04 1.87 1.95 1xtkA1 LYS 334 HB3 -0.08 -0.15 0.20 -0.04 1.79 1.72 1xtkA1 LYS 334 HG2 -0.16 -0.11 -0.06 -0.04 1.46 1.09 1xtkA1 LYS 334 HG3 -0.14 0.23 -0.11 -0.04 1.46 1.40 1xtkA1 LYS 334 HD2 -0.06 0.04 0.05 -0.04 1.69 1.68 1xtkA1 LYS 334 HD3 -0.07 -0.11 0.03 -0.04 1.68 1.49 1xtkA1 LYS 334 HE2 -0.17 -0.06 -0.04 -0.04 2.99 2.68 1xtkA1 LYS 334 HE3 -0.19 0.00 -0.01 -0.04 2.99 2.75 1xtkA1 ASP 335 H -0.12 0.17 -0.19 -0.55 8.40 7.71 1xtkA1 ASP 335 HA -0.04 0.06 0.74 -0.75 4.63 4.64 1xtkA1 ASP 335 HB2 -0.06 0.00 0.05 -0.04 2.71 2.66 1xtkA1 ASP 335 HB3 -0.05 -0.07 -0.00 -0.04 2.70 2.53 1xtkA1 PHE 336 H 0.07 0.21 0.11 -0.55 8.34 8.18 1xtkA1 PHE 336 HA -0.02 -0.01 0.32 -0.75 4.62 4.16 1xtkA1 PHE 336 HB2 -0.01 0.69 0.81 -0.04 3.15 4.61 1xtkA1 PHE 336 HB3 0.00 -0.05 -0.04 -0.04 3.06 2.93 1xtkA1 PHE 336 HD2 0.03 0.02 0.16 -0.04 7.28 7.45 1xtkA1 PHE 336 HE2 0.03 0.02 0.06 -0.04 7.38 7.45 1xtkA1 PHE 336 HZ 0.02 0.03 0.04 -0.04 7.32 7.37 1xtkA1 GLN 337 H 0.19 0.07 0.19 -0.55 8.47 8.37 1xtkA1 GLN 337 HA 0.00 0.18 0.77 -0.75 4.36 4.56 1xtkA1 GLN 337 HB2 -0.02 -0.08 0.17 -0.04 2.15 2.17 1xtkA1 GLN 337 HB3 -0.11 0.08 0.03 -0.04 2.02 1.98 1xtkA1 GLN 337 HG2 -0.01 -0.00 0.05 -0.04 2.40 2.40 1xtkA1 GLN 337 HG3 -0.01 0.05 0.10 -0.04 2.39 2.48 1xtkA1 GLN 337 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.92 1xtkA1 GLN 337 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 1xtkA1 ARG 338 H -0.50 -0.21 0.06 -0.55 8.46 7.25 1xtkA1 ARG 338 HA -0.12 0.36 1.00 -0.75 4.34 4.82 1xtkA1 ARG 338 HB2 -0.26 -0.04 -0.03 -0.04 1.90 1.53 1xtkA1 ARG 338 HB3 -0.31 -0.13 0.09 -0.04 1.80 1.41 1xtkA1 ARG 338 HG2 0.22 0.05 -0.22 -0.04 1.67 1.68 1xtkA1 ARG 338 HG3 -0.20 0.04 -0.01 -0.04 1.67 1.47 1xtkA1 ARG 338 HD2 0.03 -0.08 -0.08 -0.04 3.22 3.05 1xtkA1 ARG 338 HD3 0.37 -0.00 -0.14 -0.04 3.22 3.41 1xtkA1 ARG 339 H -0.22 -0.14 0.08 -0.55 8.46 7.63 1xtkA1 ARG 339 HA 0.23 0.12 0.41 -0.75 4.34 4.35 1xtkA1 ARG 339 HB2 0.11 0.03 -0.27 -0.04 1.90 1.72 1xtkA1 ARG 339 HB3 0.38 0.00 -0.19 -0.04 1.80 1.95 1xtkA1 ARG 339 HG2 0.63 -0.09 0.08 -0.04 1.67 2.25 1xtkA1 ARG 339 HG3 0.36 0.21 -0.07 -0.04 1.67 2.13 1xtkA1 ARG 339 HD2 0.48 -0.01 -0.09 -0.04 3.22 3.56 1xtkA1 ARG 339 HD3 0.48 -0.02 -0.04 -0.04 3.22 3.60 1xtkA1 ILE 340 H 0.28 0.33 0.29 -0.55 8.25 8.60 1xtkA1 ILE 340 HA 0.15 0.18 1.04 -0.75 4.18 4.80 1xtkA1 ILE 340 HB 0.04 0.07 -0.01 -0.04 1.89 1.94 1xtkA1 ILE 340 HG12 -0.01 0.04 -0.18 -0.04 1.49 1.30 1xtkA1 ILE 340 HG13 0.19 0.00 -0.54 -0.04 1.21 0.82 1xtkA1 ILE 340 HG23 -0.17 -0.05 -0.30 -0.04 0.93 0.37 1xtkA1 ILE 340 HD13 -0.14 0.00 -0.20 -0.04 0.88 0.50 1xtkA1 LEU 341 H -0.20 0.62 0.33 -0.55 8.37 8.57 1xtkA1 LEU 341 HA -0.42 0.20 1.08 -0.75 4.35 4.45 1xtkA1 LEU 341 HB2 -2.07 0.06 0.03 -0.04 1.64 -0.38 1xtkA1 LEU 341 HB3 -0.71 0.04 0.24 -0.04 1.64 1.17 1xtkA1 LEU 341 HG -0.39 -0.11 -0.37 -0.04 1.64 0.73 1xtkA1 LEU 341 HD13 -0.29 0.04 -0.14 -0.04 0.93 0.50 1xtkA1 LEU 341 HD23 -0.20 -0.00 -0.07 -0.04 0.89 0.58 1xtkA1 VAL 342 H -0.21 0.74 0.32 -0.55 8.24 8.55 1xtkA1 VAL 342 HA -0.25 0.22 1.01 -0.75 4.13 4.35 1xtkA1 VAL 342 HB -0.12 -0.01 0.16 -0.04 2.12 2.11 1xtkA1 VAL 342 HG13 -0.16 -0.04 -0.06 -0.04 0.97 0.66 1xtkA1 VAL 342 HG23 -0.18 0.01 -0.21 -0.04 0.95 0.52 1xtkA1 ALA 343 H -0.33 0.75 0.33 -0.55 8.40 8.61 1xtkA1 ALA 343 HA -0.12 0.29 1.00 -0.75 4.34 4.76 1xtkA1 ALA 343 HB3 -0.28 -0.02 -0.07 -0.04 1.41 0.99 1xtkA1 THR 344 H -0.04 0.29 0.33 -0.55 8.28 8.31 1xtkA1 THR 344 HA 0.06 0.28 0.86 -0.75 4.39 4.83 1xtkA1 THR 344 HB 0.02 0.08 0.03 -0.04 4.32 4.40 1xtkA1 THR 344 HG23 0.01 -0.06 -0.32 -0.04 1.22 0.81 1xtkA1 ASN 345 H -0.01 0.09 0.06 -0.55 8.53 8.13 1xtkA1 ASN 345 HA 0.25 0.05 0.25 -0.75 4.76 4.56 1xtkA1 ASN 345 HB2 -0.02 -0.12 -0.17 -0.04 2.88 2.52 1xtkA1 ASN 345 HB3 -0.03 0.02 -0.04 -0.04 2.79 2.70 1xtkA1 ASN 345 HD21 -0.00 -0.10 0.09 -0.04 7.03 6.98 1xtkA1 ASN 345 HD22 -0.00 -0.11 0.00 -0.04 7.74 7.59 1xtkA1 LEU 346 H 0.07 0.16 -0.07 -0.55 8.37 7.98 1xtkA1 LEU 346 HA -0.51 0.19 0.72 -0.75 4.35 3.99 1xtkA1 LEU 346 HB2 -0.01 0.09 0.06 -0.04 1.64 1.74 1xtkA1 LEU 346 HB3 -0.26 -0.01 0.14 -0.04 1.64 1.46 1xtkA1 LEU 346 HG -0.06 -0.09 -0.13 -0.04 1.64 1.31 1xtkA1 LEU 346 HD13 0.08 0.05 -0.06 -0.04 0.93 0.95 1xtkA1 LEU 346 HD23 -0.32 0.02 -0.10 -0.04 0.89 0.45 1xtkA1 PHE 347 H 0.02 0.28 0.06 -0.55 8.34 8.15 1xtkA1 PHE 347 HA -0.08 0.12 0.86 -0.75 4.62 4.77 1xtkA1 PHE 347 HB2 -0.07 0.09 0.06 -0.04 3.15 3.18 1xtkA1 PHE 347 HB3 -0.07 -0.07 0.03 -0.04 3.06 2.92 1xtkA1 PHE 347 HD2 -0.41 -0.04 -0.04 -0.04 7.28 6.75 1xtkA1 PHE 347 HE2 -0.39 0.02 -0.09 -0.04 7.38 6.87 1xtkA1 PHE 347 HZ -0.06 0.02 -0.35 -0.04 7.32 6.88 1xtkA1 GLY 348 H 0.02 0.11 0.07 -0.55 8.43 8.09 1xtkA1 GLY 348 HA2 -0.06 0.05 0.25 -0.51 4.01 3.74 1xtkA1 GLY 348 HA3 -0.03 -0.00 0.27 -0.51 4.01 3.74 1xtkA1 ARG 349 H 0.08 -0.09 -0.53 -0.55 8.46 7.37 1xtkA1 ARG 349 HA 0.04 -0.03 0.28 -0.75 4.34 3.88 1xtkA1 ARG 349 HB2 0.07 0.19 0.03 -0.04 1.90 2.15 1xtkA1 ARG 349 HB3 0.05 -0.13 0.07 -0.04 1.80 1.75 1xtkA1 ARG 349 HG2 0.15 -0.30 -0.16 -0.04 1.67 1.32 1xtkA1 ARG 349 HG3 0.16 0.18 -0.06 -0.04 1.67 1.91 1xtkA1 ARG 349 HD2 0.09 0.12 -0.03 -0.04 3.22 3.36 1xtkA1 ARG 349 HD3 0.01 -0.08 -0.02 -0.04 3.22 3.08 1xtkA1 GLY 350 H 0.08 0.07 -0.61 -0.55 8.43 7.42 1xtkA1 GLY 350 HA2 0.08 0.06 0.29 -0.51 4.01 3.93 1xtkA1 GLY 350 HA3 0.06 0.17 0.49 -0.51 4.01 4.23 1xtkA1 MET 351 H 0.10 0.29 0.10 -0.55 8.47 8.41 1xtkA1 MET 351 HA 0.19 -0.13 0.34 -0.75 4.52 4.16 1xtkA1 MET 351 HB2 0.12 0.06 0.13 -0.04 2.15 2.43 1xtkA1 MET 351 HB3 0.08 0.16 0.10 -0.04 2.03 2.33 1xtkA1 MET 351 HG2 0.11 0.07 -0.08 -0.04 2.63 2.69 1xtkA1 MET 351 HG3 0.11 -0.12 -0.20 -0.04 2.56 2.31 1xtkA1 MET 351 HE3 0.25 -0.16 0.04 -0.04 2.10 2.18 1xtkA1 ASP 352 H 0.18 0.05 0.14 -0.55 8.40 8.22 1xtkA1 ASP 352 HA 0.06 0.14 0.71 -0.75 4.63 4.78 1xtkA1 ASP 352 HB2 0.04 -0.09 0.21 -0.04 2.71 2.82 1xtkA1 ASP 352 HB3 0.07 0.31 -0.04 -0.04 2.70 3.00 1xtkA1 ILE 353 H 0.10 0.15 -0.17 -0.55 8.25 7.79 1xtkA1 ILE 353 HA 0.01 0.20 0.95 -0.75 4.18 4.58 1xtkA1 ILE 353 HB 0.10 -0.01 0.12 -0.04 1.89 2.05 1xtkA1 ILE 353 HG12 -0.06 0.09 -0.11 -0.04 1.49 1.36 1xtkA1 ILE 353 HG13 0.08 -0.17 -0.16 -0.04 1.21 0.92 1xtkA1 ILE 353 HG23 -0.10 -0.01 -0.11 -0.04 0.93 0.67 1xtkA1 ILE 353 HD13 0.07 0.07 -0.05 -0.04 0.88 0.92 1xtkA1 GLU 354 H 0.03 0.23 0.04 -0.55 8.60 8.36 1xtkA1 GLU 354 HA 0.06 0.09 0.26 -0.75 4.29 3.95 1xtkA1 GLU 354 HB2 0.03 -0.02 0.08 -0.04 2.09 2.14 1xtkA1 GLU 354 HB3 0.05 0.00 -0.04 -0.04 1.99 1.96 1xtkA1 GLU 354 HG2 0.06 0.05 0.12 -0.04 2.34 2.53 1xtkA1 GLU 354 HG3 0.08 0.04 0.06 -0.04 2.34 2.49 1xtkA1 ARG 355 H 0.00 0.05 -0.31 -0.55 8.46 7.65 1xtkA1 ARG 355 HA 0.03 0.05 0.43 -0.75 4.34 4.09 1xtkA1 ARG 355 HB2 -0.00 0.07 -0.14 -0.04 1.90 1.79 1xtkA1 ARG 355 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.76 1xtkA1 ARG 355 HG2 -0.03 -0.04 -0.04 -0.04 1.67 1.52 1xtkA1 ARG 355 HG3 -0.04 -0.09 -0.14 -0.04 1.67 1.35 1xtkA1 ARG 355 HD2 -0.17 0.03 -0.18 -0.04 3.22 2.86 1xtkA1 ARG 355 HD3 -0.10 0.09 -0.25 -0.04 3.22 2.92 1xtkA1 VAL 356 H 0.05 0.86 -0.27 -0.55 8.24 8.33 1xtkA1 VAL 356 HA 0.12 0.10 0.57 -0.75 4.13 4.17 1xtkA1 VAL 356 HB 0.11 0.06 0.11 -0.04 2.12 2.36 1xtkA1 VAL 356 HG13 0.12 -0.03 -0.28 -0.04 0.97 0.73 1xtkA1 VAL 356 HG23 0.20 -0.04 -0.10 -0.04 0.95 0.97 1xtkA1 ASN 357 H 0.15 0.41 0.48 -0.55 8.53 9.03 1xtkA1 ASN 357 HA 0.13 0.26 0.97 -0.75 4.76 5.37 1xtkA1 ASN 357 HB2 0.29 -0.01 0.21 -0.04 2.88 3.32 1xtkA1 ASN 357 HB3 0.28 0.03 0.16 -0.04 2.79 3.22 1xtkA1 ASN 357 HD21 0.04 -0.07 -0.01 -0.04 7.03 6.95 1xtkA1 ASN 357 HD22 0.07 0.12 0.08 -0.04 7.74 7.96 1xtkA1 ILE 358 H 0.05 0.28 0.28 -0.55 8.25 8.31 1xtkA1 ILE 358 HA -0.12 0.36 1.23 -0.75 4.18 4.89 1xtkA1 ILE 358 HB -0.18 -0.07 0.08 -0.04 1.89 1.67 1xtkA1 ILE 358 HG12 -0.20 0.04 -0.14 -0.04 1.49 1.15 1xtkA1 ILE 358 HG13 0.13 -0.10 -0.34 -0.04 1.21 0.85 1xtkA1 ILE 358 HG23 -0.70 -0.01 -0.25 -0.04 0.93 -0.07 1xtkA1 ILE 358 HD13 -0.02 0.02 -0.18 -0.04 0.88 0.66 1xtkA1 ALA 359 H -0.19 0.70 0.36 -0.55 8.40 8.73 1xtkA1 ALA 359 HA -0.01 0.17 1.07 -0.75 4.34 4.82 1xtkA1 ALA 359 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1xtkA1 PHE 360 H 0.10 1.05 0.52 -0.55 8.34 9.47 1xtkA1 PHE 360 HA -0.14 0.26 1.04 -0.75 4.62 5.03 1xtkA1 PHE 360 HB2 -0.18 0.03 0.22 -0.04 3.15 3.18 1xtkA1 PHE 360 HB3 -0.26 -0.15 0.01 -0.04 3.06 2.62 1xtkA1 PHE 360 HD2 -0.35 0.01 -0.12 -0.04 7.28 6.78 1xtkA1 PHE 360 HE2 -0.17 0.02 -0.16 -0.04 7.38 7.03 1xtkA1 PHE 360 HZ -0.11 0.05 -0.19 -0.04 7.32 7.03 1xtkA1 ASN 361 H -0.02 0.60 0.22 -0.55 8.53 8.79 1xtkA1 ASN 361 HA 0.10 0.17 0.89 -0.75 4.76 5.17 1xtkA1 ASN 361 HB2 0.01 -0.03 0.21 -0.04 2.88 3.02 1xtkA1 ASN 361 HB3 0.03 -0.00 0.09 -0.04 2.79 2.87 1xtkA1 ASN 361 HD21 -0.58 0.02 -0.12 -0.04 7.03 6.32 1xtkA1 ASN 361 HD22 -0.08 -0.03 -0.14 -0.04 7.74 7.45 1xtkA1 TYR 362 H 0.10 0.21 -0.20 -0.55 8.29 7.85 1xtkA1 TYR 362 HA -0.45 -0.01 0.38 -0.75 4.56 3.73 1xtkA1 TYR 362 HB2 -0.21 0.02 0.01 -0.04 3.06 2.84 1xtkA1 TYR 362 HB3 -0.06 0.12 -0.02 -0.04 2.98 2.99 1xtkA1 TYR 362 HD2 -0.04 0.01 -0.19 -0.04 7.15 6.89 1xtkA1 TYR 362 HE2 0.08 -0.02 -0.17 -0.04 6.85 6.70 1xtkA1 ASP 363 H 0.17 0.50 -0.21 -0.55 8.40 8.32 1xtkA1 ASP 363 HA 0.10 0.06 0.81 -0.75 4.63 4.85 1xtkA1 ASP 363 HB2 0.14 -0.02 -0.01 -0.04 2.71 2.78 1xtkA1 ASP 363 HB3 0.09 0.07 -0.11 -0.04 2.70 2.70 1xtkA1 MET 364 H 0.06 0.02 0.11 -0.55 8.47 8.11 1xtkA1 MET 364 HA 0.06 0.15 0.41 -0.75 4.52 4.39 1xtkA1 MET 364 HB2 0.05 0.06 0.19 -0.04 2.15 2.42 1xtkA1 MET 364 HB3 0.03 -0.13 0.14 -0.04 2.03 2.03 1xtkA1 MET 364 HG2 0.01 -0.20 0.03 -0.04 2.63 2.44 1xtkA1 MET 364 HG3 0.02 0.26 -0.23 -0.04 2.56 2.57 1xtkA1 MET 364 HE3 0.05 0.02 -0.19 -0.04 2.10 1.95 1xtkA1 PRO 365 HA -0.02 0.03 0.37 -0.51 4.44 4.30 1xtkA1 PRO 365 HB2 -0.04 -0.06 -0.02 -0.04 2.28 2.12 1xtkA1 PRO 365 HB3 -0.10 0.11 -0.01 -0.04 2.02 1.97 1xtkA1 PRO 365 HG2 0.06 -0.00 -0.07 -0.04 2.03 1.98 1xtkA1 PRO 365 HG3 0.14 0.06 -0.02 -0.04 2.03 2.17 1xtkA1 PRO 365 HD2 0.07 0.04 0.15 -0.04 3.68 3.90 1xtkA1 PRO 365 HD3 0.01 0.21 0.18 -0.04 3.65 4.00 1xtkA1 GLU 366 H -0.01 0.12 0.18 -0.55 8.60 8.35 1xtkA1 GLU 366 HA -0.00 0.08 0.39 -0.75 4.29 4.00 1xtkA1 GLU 366 HB2 -0.00 0.01 0.08 -0.04 2.09 2.13 1xtkA1 GLU 366 HB3 -0.00 0.03 0.17 -0.04 1.99 2.15 1xtkA1 GLU 366 HG2 -0.02 -0.09 0.16 -0.04 2.34 2.35 1xtkA1 GLU 366 HG3 -0.01 -0.01 -0.06 -0.04 2.34 2.21 1xtkA1 ASP 367 H -0.03 0.06 -0.15 -0.55 8.40 7.73 1xtkA1 ASP 367 HA -0.02 0.28 0.80 -0.75 4.63 4.93 1xtkA1 ASP 367 HB2 -0.02 0.03 0.08 -0.04 2.71 2.76 1xtkA1 ASP 367 HB3 -0.01 0.14 -0.13 -0.04 2.70 2.66 1xtkA1 SER 368 H -0.03 0.25 0.12 -0.55 8.46 8.25 1xtkA1 SER 368 HA -0.05 0.12 0.35 -0.75 4.49 4.15 1xtkA1 SER 368 HB2 -0.06 0.09 0.06 -0.04 3.95 3.99 1xtkA1 SER 368 HB3 -0.04 0.00 0.06 -0.04 3.93 3.91 1xtkA1 ASP 369 H -0.08 -0.07 -0.83 -0.55 8.40 6.88 1xtkA1 ASP 369 HA -0.12 0.28 0.80 -0.75 4.63 4.84 1xtkA1 ASP 369 HB2 -0.05 -0.07 -0.01 -0.04 2.71 2.54 1xtkA1 ASP 369 HB3 -0.00 0.07 -0.02 -0.04 2.70 2.70 1xtkA1 THR 370 H -0.17 0.10 0.04 -0.55 8.28 7.70 1xtkA1 THR 370 HA -0.37 0.08 0.38 -0.75 4.39 3.72 1xtkA1 THR 370 HB -0.11 0.06 0.11 -0.04 4.32 4.35 1xtkA1 THR 370 HG23 -0.15 0.02 -0.01 -0.04 1.22 1.05 1xtkA1 TYR 371 H -0.06 0.15 -0.37 -0.55 8.29 7.45 1xtkA1 TYR 371 HA -0.22 0.06 0.31 -0.75 4.56 3.95 1xtkA1 TYR 371 HB2 -0.13 -0.03 -0.02 -0.04 3.06 2.84 1xtkA1 TYR 371 HB3 -0.14 0.06 -0.07 -0.04 2.98 2.78 1xtkA1 TYR 371 HD2 -0.12 0.01 -0.27 -0.04 7.15 6.74 1xtkA1 TYR 371 HE2 -0.08 0.02 -0.15 -0.04 6.85 6.60 1xtkA1 LEU 372 H -0.04 0.10 -0.32 -0.55 8.37 7.56 1xtkA1 LEU 372 HA 0.01 0.14 0.26 -0.75 4.35 4.00 1xtkA1 LEU 372 HB2 -0.07 0.08 0.07 -0.04 1.64 1.69 1xtkA1 LEU 372 HB3 0.05 -0.01 -0.05 -0.04 1.64 1.59 1xtkA1 LEU 372 HG -0.02 0.09 0.15 -0.04 1.64 1.82 1xtkA1 LEU 372 HD13 0.10 -0.02 0.04 -0.04 0.93 1.00 1xtkA1 LEU 372 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 1xtkA1 HIS 373 H -0.37 0.21 -0.40 -0.55 8.41 7.30 1xtkA1 HIS 373 HA -0.03 0.09 0.33 -0.75 4.63 4.26 1xtkA1 HIS 373 HB2 -0.11 0.01 0.04 -0.04 3.26 3.16 1xtkA1 HIS 373 HB3 -0.04 -0.06 -0.05 -0.04 3.20 3.00 1xtkA1 HIS 373 HD2 -0.00 0.00 -0.15 -0.04 6.97 6.77 1xtkA1 HIS 373 HE1 -0.01 -0.12 -0.18 -0.04 7.75 7.40 1xtkA1 ARG 374 H -0.25 0.62 -0.03 -0.55 8.46 8.25 1xtkA1 ARG 374 HA -0.42 -0.12 0.32 -0.75 4.34 3.36 1xtkA1 ARG 374 HB2 -0.57 0.07 0.17 -0.04 1.90 1.53 1xtkA1 ARG 374 HB3 -0.99 -0.04 -0.08 -0.04 1.80 0.65 1xtkA1 ARG 374 HG2 -2.14 -0.10 -0.02 -0.04 1.67 -0.63 1xtkA1 ARG 374 HG3 -0.58 0.07 0.06 -0.04 1.67 1.17 1xtkA1 ARG 374 HD2 -0.42 -0.09 -0.18 -0.04 3.22 2.48 1xtkA1 ARG 374 HD3 -0.78 0.03 -0.06 -0.04 3.22 2.38 1xtkA1 VAL 375 H -0.27 0.73 -0.23 -0.55 8.24 7.92 1xtkA1 VAL 375 HA -0.08 0.09 0.89 -0.75 4.13 4.27 1xtkA1 VAL 375 HB -0.33 -0.01 -0.01 -0.04 2.12 1.73 1xtkA1 VAL 375 HG13 -0.12 -0.00 -0.21 -0.04 0.97 0.60 1xtkA1 VAL 375 HG23 -0.46 -0.03 -0.21 -0.04 0.95 0.21 1xtkA1 ALA 376 H -0.00 0.13 -0.01 -0.55 8.40 7.96 1xtkA1 ALA 376 HA -0.02 0.00 0.39 -0.75 4.34 3.96 1xtkA1 ALA 376 HB3 -0.01 0.08 0.18 -0.04 1.41 1.62 1xtkA1 ARG 377 H 0.02 0.13 0.12 -0.55 8.46 8.18 1xtkA1 ARG 377 HA 0.05 0.14 0.55 -0.75 4.34 4.33 1xtkA1 ARG 377 HB2 0.04 -0.04 0.06 -0.04 1.90 1.91 1xtkA1 ARG 377 HB3 0.04 0.09 0.10 -0.04 1.80 2.00 1xtkA1 ARG 377 HG2 0.02 -0.07 -0.03 -0.04 1.67 1.55 1xtkA1 ARG 377 HG3 0.03 -0.05 -0.24 -0.04 1.67 1.38 1xtkA1 ARG 377 HD2 0.04 -0.09 -0.22 -0.04 3.22 2.91 1xtkA1 ARG 377 HD3 0.03 -0.02 -0.32 -0.04 3.22 2.87 1xtkA1 ALA 378 H 0.05 0.18 0.11 -0.55 8.40 8.19 1xtkA1 ALA 378 HA 0.02 -0.01 0.35 -0.75 4.34 3.95 1xtkA1 ALA 378 HB3 0.04 0.05 -0.01 -0.04 1.41 1.44 1xtkA1 GLY 379 H 0.01 0.16 -0.03 -0.55 8.43 8.03 1xtkA1 GLY 379 HA2 -0.00 0.23 0.94 -0.51 4.01 4.66 1xtkA1 GLY 379 HA3 0.01 -0.08 0.39 -0.51 4.01 3.83 1xtkA1 ARG 380 H 0.01 0.04 0.15 -0.55 8.46 8.11 1xtkA1 ARG 380 HA -0.22 0.21 0.89 -0.75 4.34 4.46 1xtkA1 ARG 380 HB2 0.17 -0.16 0.23 -0.04 1.90 2.10 1xtkA1 ARG 380 HB3 -0.24 0.01 0.07 -0.04 1.80 1.60 1xtkA1 ARG 380 HG2 0.00 -0.01 0.00 -0.04 1.67 1.62 1xtkA1 ARG 380 HG3 0.07 -0.01 0.04 -0.04 1.67 1.73 1xtkA1 ARG 380 HD2 -0.11 -0.00 0.03 -0.04 3.22 3.10 1xtkA1 ARG 380 HD3 -0.08 0.10 -0.14 -0.04 3.22 3.06 1xtkA1 PHE 381 H 0.24 0.01 0.12 -0.55 8.34 8.15 1xtkA1 PHE 381 HA 0.01 0.26 0.78 -0.75 4.62 4.91 1xtkA1 PHE 381 HB2 0.00 0.01 0.11 -0.04 3.15 3.23 1xtkA1 PHE 381 HB3 0.01 -0.07 0.18 -0.04 3.06 3.13 1xtkA1 PHE 381 HD2 0.00 -0.02 0.01 -0.04 7.28 7.22 1xtkA1 PHE 381 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 1xtkA1 PHE 381 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 1xtkA1 GLY 382 H 0.21 0.06 0.09 -0.55 8.43 8.24 1xtkA1 GLY 382 HA2 0.07 -0.11 0.46 -0.51 4.01 3.93 1xtkA1 GLY 382 HA3 0.08 0.15 0.40 -0.51 4.01 4.14 1xtkA1 THR 383 H 0.04 -0.05 0.20 -0.55 8.28 7.93 1xtkA1 THR 383 HA 0.04 0.24 0.87 -0.75 4.39 4.78 1xtkA1 THR 383 HB 0.04 0.00 -0.05 -0.04 4.32 4.27 1xtkA1 THR 383 HG23 0.02 -0.03 0.01 -0.04 1.22 1.19 1xtkA1 LYS 384 H 0.03 -0.22 0.17 -0.55 8.42 7.84 1xtkA1 LYS 384 HA 0.01 0.42 0.83 -0.75 4.32 4.83 1xtkA1 LYS 384 HB2 0.02 -0.26 0.03 -0.04 1.87 1.61 1xtkA1 LYS 384 HB3 0.04 0.03 -0.18 -0.04 1.79 1.64 1xtkA1 LYS 384 HG2 0.00 0.20 0.04 -0.04 1.46 1.65 1xtkA1 LYS 384 HG3 0.00 -0.15 0.03 -0.04 1.46 1.30 1xtkA1 LYS 384 HD2 -0.01 -0.21 -0.07 -0.04 1.69 1.35 1xtkA1 LYS 384 HD3 -0.01 0.04 -0.42 -0.04 1.68 1.26 1xtkA1 LYS 384 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1xtkA1 LYS 384 HE3 -0.00 -0.08 0.02 -0.04 2.99 2.88 1xtkA1 GLY 385 H 0.05 0.28 0.44 -0.55 8.43 8.65 1xtkA1 GLY 385 HA2 0.13 0.30 0.73 -0.51 4.01 4.66 1xtkA1 GLY 385 HA3 0.04 0.01 0.29 -0.51 4.01 3.85 1xtkA1 LEU 386 H 0.03 0.65 0.39 -0.55 8.37 8.89 1xtkA1 LEU 386 HA -0.08 0.24 1.12 -0.75 4.35 4.87 1xtkA1 LEU 386 HB2 -0.50 -0.06 -0.00 -0.04 1.64 1.04 1xtkA1 LEU 386 HB3 -0.35 0.12 0.22 -0.04 1.64 1.59 1xtkA1 LEU 386 HG -0.32 -0.05 -0.35 -0.04 1.64 0.87 1xtkA1 LEU 386 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 1xtkA1 LEU 386 HD23 -0.74 -0.01 -0.12 -0.04 0.89 -0.02 1xtkA1 ALA 387 H -0.12 0.87 0.43 -0.55 8.40 9.04 1xtkA1 ALA 387 HA -0.21 0.28 1.09 -0.75 4.34 4.75 1xtkA1 ALA 387 HB3 -0.12 -0.02 0.00 -0.04 1.41 1.24 1xtkA1 ILE 388 H -0.30 0.55 0.29 -0.55 8.25 8.24 1xtkA1 ILE 388 HA 0.03 0.37 1.03 -0.75 4.18 4.86 1xtkA1 ILE 388 HB -0.54 -0.03 0.02 -0.04 1.89 1.29 1xtkA1 ILE 388 HG12 -0.00 0.02 -0.23 -0.04 1.49 1.24 1xtkA1 ILE 388 HG13 -0.30 -0.03 -0.51 -0.04 1.21 0.33 1xtkA1 ILE 388 HG23 0.22 -0.03 -0.32 -0.04 0.93 0.76 1xtkA1 ILE 388 HD13 -0.21 0.00 -0.18 -0.04 0.88 0.45 1xtkA1 THR 389 H 0.19 0.60 0.43 -0.55 8.28 8.94 1xtkA1 THR 389 HA 0.07 0.11 1.02 -0.75 4.39 4.84 1xtkA1 THR 389 HB 0.23 -0.02 0.05 -0.04 4.32 4.53 1xtkA1 THR 389 HG23 0.14 0.00 -0.16 -0.04 1.22 1.16 1xtkA1 PHE 390 H 0.16 0.51 0.13 -0.55 8.34 8.59 1xtkA1 PHE 390 HA 0.07 0.22 0.87 -0.75 4.62 5.04 1xtkA1 PHE 390 HB2 -0.04 0.22 0.17 -0.04 3.15 3.46 1xtkA1 PHE 390 HB3 -0.08 -0.08 -0.02 -0.04 3.06 2.84 1xtkA1 PHE 390 HD2 -0.19 0.03 -0.17 -0.04 7.28 6.90 1xtkA1 PHE 390 HE2 0.00 0.03 -0.11 -0.04 7.38 7.26 1xtkA1 PHE 390 HZ -0.05 0.03 -0.15 -0.04 7.32 7.11 1xtkA1 VAL 391 H 0.16 0.85 0.37 -0.55 8.24 9.06 1xtkA1 VAL 391 HA 0.06 0.02 0.94 -0.75 4.13 4.39 1xtkA1 VAL 391 HB 0.10 0.02 0.05 -0.04 2.12 2.25 1xtkA1 VAL 391 HG13 -0.03 -0.04 -0.10 -0.04 0.97 0.75 1xtkA1 VAL 391 HG23 -0.02 0.03 -0.28 -0.04 0.95 0.65 1xtkA1 SER 392 H 0.02 0.01 0.25 -0.55 8.46 8.19 1xtkA1 SER 392 HA -0.02 0.28 1.01 -0.75 4.49 5.00 1xtkA1 SER 392 HB2 -0.03 0.11 0.05 -0.04 3.95 4.03 1xtkA1 SER 392 HB3 -0.01 -0.08 0.12 -0.04 3.93 3.92 1xtkA1 ASP 393 H 0.00 -0.06 0.25 -0.55 8.40 8.05 1xtkA1 ASP 393 HA -0.01 0.35 0.96 -0.75 4.63 5.18 1xtkA1 ASP 393 HB2 0.00 0.06 0.23 -0.04 2.71 2.96 1xtkA1 ASP 393 HB3 -0.01 -0.48 0.19 -0.04 2.70 2.36 1xtkA1 GLU 394 H -0.01 0.29 0.19 -0.55 8.60 8.52 1xtkA1 GLU 394 HA -0.02 0.18 0.60 -0.75 4.29 4.29 1xtkA1 GLU 394 HB2 -0.01 0.07 0.16 -0.04 2.09 2.27 1xtkA1 GLU 394 HB3 -0.01 0.08 0.10 -0.04 1.99 2.12 1xtkA1 GLU 394 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.26 1xtkA1 GLU 394 HG3 -0.01 0.09 0.04 -0.04 2.34 2.42 1xtkA1 ASN 395 H -0.01 -0.22 -0.41 -0.55 8.53 7.35 1xtkA1 ASN 395 HA -0.02 0.27 0.78 -0.75 4.76 5.04 1xtkA1 ASN 395 HB2 -0.01 0.10 0.03 -0.04 2.88 2.96 1xtkA1 ASN 395 HB3 -0.01 -0.10 0.11 -0.04 2.79 2.75 1xtkA1 ASN 395 HD21 -0.00 0.09 -0.07 -0.04 7.03 7.00 1xtkA1 ASN 395 HD22 -0.00 -0.08 -0.04 -0.04 7.74 7.59 1xtkA1 ASP 396 H -0.01 -0.09 -0.01 -0.55 8.40 7.74 1xtkA1 ASP 396 HA -0.01 0.17 0.39 -0.75 4.63 4.44 1xtkA1 ASP 396 HB2 -0.01 -0.01 0.23 -0.04 2.71 2.88 1xtkA1 ASP 396 HB3 0.01 0.17 0.08 -0.04 2.70 2.91 1xtkA1 ALA 397 H -0.04 0.24 -0.26 -0.55 8.40 7.79 1xtkA1 ALA 397 HA -0.12 0.09 0.29 -0.75 4.34 3.84 1xtkA1 ALA 397 HB3 -0.07 0.05 -0.03 -0.04 1.41 1.32 1xtkA1 LYS 398 H -0.04 0.13 -0.49 -0.55 8.42 7.46 1xtkA1 LYS 398 HA -0.04 0.04 0.32 -0.75 4.32 3.89 1xtkA1 LYS 398 HB2 -0.03 0.27 0.17 -0.04 1.87 2.24 1xtkA1 LYS 398 HB3 -0.03 -0.01 -0.01 -0.04 1.79 1.71 1xtkA1 LYS 398 HG2 -0.03 0.03 0.09 -0.04 1.46 1.51 1xtkA1 LYS 398 HG3 -0.02 -0.00 0.11 -0.04 1.46 1.50 1xtkA1 LYS 398 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 1xtkA1 LYS 398 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 1xtkA1 LYS 398 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 1xtkA1 LYS 398 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.96 1xtkA1 ILE 399 H -0.03 0.36 -0.25 -0.55 8.25 7.78 1xtkA1 ILE 399 HA -0.04 -0.00 0.44 -0.75 4.18 3.82 1xtkA1 ILE 399 HB -0.02 0.10 0.11 -0.04 1.89 2.04 1xtkA1 ILE 399 HG12 -0.02 -0.03 0.03 -0.04 1.49 1.43 1xtkA1 ILE 399 HG13 -0.02 0.14 0.09 -0.04 1.21 1.38 1xtkA1 ILE 399 HG23 -0.02 0.04 -0.18 -0.04 0.93 0.72 1xtkA1 ILE 399 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 1xtkA1 LEU 400 H -0.07 0.62 -0.03 -0.55 8.37 8.35 1xtkA1 LEU 400 HA -0.11 0.02 0.44 -0.75 4.35 3.95 1xtkA1 LEU 400 HB2 -0.08 -0.03 -0.02 -0.04 1.64 1.46 1xtkA1 LEU 400 HB3 -0.16 0.05 0.09 -0.04 1.64 1.58 1xtkA1 LEU 400 HG -0.15 0.02 -0.12 -0.04 1.64 1.35 1xtkA1 LEU 400 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.81 1xtkA1 LEU 400 HD23 -0.35 -0.01 -0.14 -0.04 0.89 0.35 1xtkA1 ASN 401 H -0.09 1.01 0.02 -0.55 8.53 8.93 1xtkA1 ASN 401 HA -0.08 0.03 0.42 -0.75 4.76 4.38 1xtkA1 ASN 401 HB2 -0.05 0.08 0.07 -0.04 2.88 2.94 1xtkA1 ASN 401 HB3 -0.05 -0.03 0.02 -0.04 2.79 2.69 1xtkA1 ASN 401 HD21 -0.11 -0.06 -0.07 -0.04 7.03 6.76 1xtkA1 ASN 401 HD22 -0.09 0.02 -0.03 -0.04 7.74 7.60 1xtkA1 ASP 402 H -0.06 0.38 -0.37 -0.55 8.40 7.80 1xtkA1 ASP 402 HA -0.04 0.03 0.46 -0.75 4.63 4.32 1xtkA1 ASP 402 HB2 -0.04 0.05 0.16 -0.04 2.71 2.85 1xtkA1 ASP 402 HB3 -0.05 0.19 0.23 -0.04 2.70 3.03 1xtkA1 VAL 403 H -0.11 0.36 -0.26 -0.55 8.24 7.68 1xtkA1 VAL 403 HA -0.12 -0.03 0.43 -0.75 4.13 3.66 1xtkA1 VAL 403 HB -0.27 0.22 0.16 -0.04 2.12 2.19 1xtkA1 VAL 403 HG13 -0.67 0.00 -0.16 -0.04 0.97 0.10 1xtkA1 VAL 403 HG23 -0.23 0.08 0.08 -0.04 0.95 0.84 1xtkA1 GLN 404 H -0.10 0.36 -0.17 -0.55 8.47 8.02 1xtkA1 GLN 404 HA -0.05 0.13 0.44 -0.75 4.36 4.13 1xtkA1 GLN 404 HB2 -0.04 0.04 0.05 -0.04 2.15 2.16 1xtkA1 GLN 404 HB3 -0.02 0.07 0.19 -0.04 2.02 2.22 1xtkA1 GLN 404 HG2 -0.08 -0.02 0.07 -0.04 2.40 2.33 1xtkA1 GLN 404 HG3 -0.09 0.24 0.16 -0.04 2.39 2.66 1xtkA1 GLN 404 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1xtkA1 GLN 404 HE22 -0.08 -0.00 -0.11 -0.04 7.69 7.45 1xtkA1 ASP 405 H -0.04 0.26 -0.62 -0.55 8.40 7.45 1xtkA1 ASP 405 HA -0.02 0.11 0.68 -0.75 4.63 4.65 1xtkA1 ASP 405 HB2 -0.03 0.08 0.23 -0.04 2.71 2.95 1xtkA1 ASP 405 HB3 -0.02 -0.03 0.02 -0.04 2.70 2.63 1xtkA1 ARG 406 H -0.02 0.42 0.16 -0.55 8.46 8.47 1xtkA1 ARG 406 HA -0.01 -0.01 0.38 -0.75 4.34 3.94 1xtkA1 ARG 406 HB2 -0.01 -0.02 0.18 -0.04 1.90 2.01 1xtkA1 ARG 406 HB3 0.03 0.05 0.18 -0.04 1.80 2.02 1xtkA1 ARG 406 HG2 0.08 0.06 -0.11 -0.04 1.67 1.66 1xtkA1 ARG 406 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 1xtkA1 ARG 406 HD2 0.02 0.11 -0.05 -0.04 3.22 3.26 1xtkA1 ARG 406 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.12 1xtkA1 PHE 407 H 0.11 0.35 -0.19 -0.55 8.34 8.06 1xtkA1 PHE 407 HA -0.02 0.17 0.76 -0.75 4.62 4.77 1xtkA1 PHE 407 HB2 -0.04 -0.06 0.01 -0.04 3.15 3.01 1xtkA1 PHE 407 HB3 -0.04 0.01 -0.07 -0.04 3.06 2.92 1xtkA1 PHE 407 HD2 0.01 0.02 -0.02 -0.04 7.28 7.24 1xtkA1 PHE 407 HE2 0.03 0.15 0.04 -0.04 7.38 7.55 1xtkA1 PHE 407 HZ 0.03 0.03 0.23 -0.04 7.32 7.57 1xtkA1 GLU 408 H 0.02 0.27 -0.67 -0.55 8.60 7.68 1xtkA1 GLU 408 HA 0.01 0.35 0.50 -0.75 4.29 4.39 1xtkA1 GLU 408 HB2 -0.04 0.03 -0.04 -0.04 2.09 2.00 1xtkA1 GLU 408 HB3 -0.01 -0.11 0.16 -0.04 1.99 1.99 1xtkA1 GLU 408 HG2 -0.03 -0.03 0.13 -0.04 2.34 2.37 1xtkA1 GLU 408 HG3 -0.06 0.17 -0.07 -0.04 2.34 2.34 1xtkA1 VAL 409 H 0.03 0.34 0.11 -0.55 8.24 8.18 1xtkA1 VAL 409 HA 0.05 0.10 0.76 -0.75 4.13 4.29 1xtkA1 VAL 409 HB 0.05 -0.09 -0.14 -0.04 2.12 1.90 1xtkA1 VAL 409 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 1xtkA1 VAL 409 HG23 0.19 0.08 -0.15 -0.04 0.95 1.03 1xtkA1 ASN 410 H 0.01 0.17 0.16 -0.55 8.53 8.33 1xtkA1 ASN 410 HA 0.01 0.14 0.93 -0.75 4.76 5.08 1xtkA1 ASN 410 HB2 0.02 0.01 0.02 -0.04 2.88 2.89 1xtkA1 ASN 410 HB3 0.02 0.00 0.08 -0.04 2.79 2.85 1xtkA1 ASN 410 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.96 1xtkA1 ASN 410 HD22 0.02 0.03 -0.04 -0.04 7.74 7.70 1xtkA1 ILE 411 H 0.03 0.17 0.09 -0.55 8.25 7.99 1xtkA1 ILE 411 HA -0.01 0.33 0.86 -0.75 4.18 4.60 1xtkA1 ILE 411 HB 0.06 -0.07 0.06 -0.04 1.89 1.90 1xtkA1 ILE 411 HG12 -0.02 0.09 -0.25 -0.04 1.49 1.27 1xtkA1 ILE 411 HG13 -0.04 -0.04 -0.48 -0.04 1.21 0.62 1xtkA1 ILE 411 HG23 0.20 0.01 -0.43 -0.04 0.93 0.67 1xtkA1 ILE 411 HD13 -0.15 -0.01 -0.16 -0.04 0.88 0.53 1xtkA1 SER 412 H 0.05 0.31 0.16 -0.55 8.46 8.43 1xtkA1 SER 412 HA 0.17 0.06 0.53 -0.75 4.49 4.50 1xtkA1 SER 412 HB2 0.37 0.08 0.05 -0.04 3.95 4.41 1xtkA1 SER 412 HB3 0.12 -0.04 0.17 -0.04 3.93 4.15 1xtkA1 GLU 413 H -0.04 0.09 0.18 -0.55 8.60 8.29 1xtkA1 GLU 413 HA -0.91 0.20 0.73 -0.75 4.29 3.56 1xtkA1 GLU 413 HB2 -0.22 -0.05 0.14 -0.04 2.09 1.92 1xtkA1 GLU 413 HB3 -0.14 -0.00 0.08 -0.04 1.99 1.89 1xtkA1 GLU 413 HG2 -0.18 0.11 -0.00 -0.04 2.34 2.23 1xtkA1 GLU 413 HG3 -0.43 0.05 0.19 -0.04 2.34 2.11 1xtkA1 LEU 414 H -0.25 0.40 0.24 -0.55 8.37 8.21 1xtkA1 LEU 414 HA -0.47 0.09 0.33 -0.75 4.35 3.55 1xtkA1 LEU 414 HB2 -0.06 -0.05 -0.04 -0.04 1.64 1.45 1xtkA1 LEU 414 HB3 -0.10 -0.06 0.03 -0.04 1.64 1.47 1xtkA1 LEU 414 HG -0.16 0.22 -0.21 -0.04 1.64 1.44 1xtkA1 LEU 414 HD13 -0.24 -0.01 -0.12 -0.04 0.93 0.53 1xtkA1 LEU 414 HD23 0.04 -0.03 -0.15 -0.04 0.89 0.71 1xtkA1 PRO 415 HA -0.13 0.04 0.53 -0.51 4.44 4.37 1xtkA1 PRO 415 HB2 -0.21 0.16 -0.03 -0.04 2.28 2.16 1xtkA1 PRO 415 HB3 -0.11 -0.04 0.13 -0.04 2.02 1.96 1xtkA1 PRO 415 HG2 -0.30 0.02 0.07 -0.04 2.03 1.77 1xtkA1 PRO 415 HG3 -0.18 0.07 0.07 -0.04 2.03 1.96 1xtkA1 PRO 415 HD2 -1.04 0.06 0.11 -0.04 3.68 2.77 1xtkA1 PRO 415 HD3 -0.81 0.25 0.19 -0.04 3.65 3.23 1xtkA1 ASP 416 H -0.07 0.11 0.14 -0.55 8.40 8.04 1xtkA1 ASP 416 HA -0.04 0.11 0.38 -0.75 4.63 4.32 1xtkA1 ASP 416 HB2 -0.03 -0.04 0.09 -0.04 2.71 2.69 1xtkA1 ASP 416 HB3 -0.02 0.03 0.02 -0.04 2.70 2.69 1xtkA1 GLU 417 H -0.06 0.04 -0.24 -0.55 8.60 7.79 1xtkA1 GLU 417 HA -0.01 0.21 0.88 -0.75 4.29 4.63 1xtkA1 GLU 417 HB2 -0.00 0.03 -0.13 -0.04 2.09 1.95 1xtkA1 GLU 417 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.93 1xtkA1 GLU 417 HG2 0.01 -0.05 -0.36 -0.04 2.34 1.90 1xtkA1 GLU 417 HG3 0.02 0.05 -0.13 -0.04 2.34 2.24 1xtkA1 ILE 418 H 0.02 0.30 0.04 -0.55 8.25 8.07 1xtkA1 ILE 418 HA 0.03 0.14 0.83 -0.75 4.18 4.42 1xtkA1 ILE 418 HB 0.05 0.02 -0.02 -0.04 1.89 1.90 1xtkA1 ILE 418 HG12 -0.18 0.01 -0.13 -0.04 1.49 1.15 1xtkA1 ILE 418 HG13 -0.13 0.01 -0.55 -0.04 1.21 0.51 1xtkA1 ILE 418 HG23 0.14 0.00 -0.27 -0.04 0.93 0.76 1xtkA1 ILE 418 HD13 -0.16 0.00 -0.14 -0.04 0.88 0.54 1xtkA1 ASP 419 H 0.09 0.17 0.05 -0.55 8.40 8.17 1xtkA1 ASP 419 HA 0.06 0.09 0.52 -0.75 4.63 4.55 1xtkA1 ASP 419 HB2 0.05 0.07 0.09 -0.04 2.71 2.88 1xtkA1 ASP 419 HB3 0.07 -0.02 0.14 -0.04 2.70 2.85 1xtkA1 ILE 420 H 0.05 0.23 0.24 -0.55 8.25 8.22 1xtkA1 ILE 420 HA -0.04 0.11 0.32 -0.75 4.18 3.81 1xtkA1 ILE 420 HB 0.02 0.05 0.19 -0.04 1.89 2.10 1xtkA1 ILE 420 HG12 -0.07 0.00 0.11 -0.04 1.49 1.49 1xtkA1 ILE 420 HG13 -0.02 0.04 0.05 -0.04 1.21 1.24 1xtkA1 ILE 420 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.70 1xtkA1 ILE 420 HD13 -0.18 0.00 -0.02 -0.04 0.88 0.64 1xtkA1 SER 421 H -0.03 0.02 -0.46 -0.55 8.46 7.44 1xtkA1 SER 421 HA -0.13 0.23 0.57 -0.75 4.49 4.41 1xtkA1 SER 421 HB2 -0.04 0.08 0.03 -0.04 3.95 3.99 1xtkA1 SER 421 HB3 -0.04 -0.02 -0.03 -0.04 3.93 3.80 1xtkA1 SER 422 H 0.04 0.62 -0.24 -0.55 8.46 8.33 1xtkA1 SER 422 HA 0.04 0.14 0.64 -0.75 4.49 4.56 1xtkA1 SER 422 HB2 0.10 -0.00 0.07 -0.04 3.95 4.08 1xtkA1 SER 422 HB3 0.08 -0.09 0.06 -0.04 3.93 3.95 1xtkA1 TYR 423 H -0.12 0.14 -0.26 -0.55 8.29 7.50 1xtkA1 TYR 423 HA 0.01 0.18 0.81 -0.75 4.56 4.79 1xtkA1 TYR 423 HB2 0.01 -0.04 -0.24 -0.04 3.06 2.75 1xtkA1 TYR 423 HB3 0.03 -0.03 -0.27 -0.04 2.98 2.66 1xtkA1 TYR 423 HD2 0.04 0.01 -0.12 -0.04 7.15 7.04 1xtkA1 TYR 423 HE2 0.07 0.04 -0.13 -0.04 6.85 6.79 1xtkA1 ILE 424 H -0.31 0.12 -0.14 -0.55 8.25 7.38 1xtkA1 ILE 424 HA -0.09 0.24 0.85 -0.75 4.18 4.42 1xtkA1 ILE 424 HB -0.35 0.15 0.22 -0.04 1.89 1.88 1xtkA1 ILE 424 HG12 -0.10 0.08 -0.01 -0.04 1.49 1.43 1xtkA1 ILE 424 HG13 -1.24 -0.07 -0.27 -0.04 1.21 -0.41 1xtkA1 ILE 424 HG23 -0.09 -0.07 0.00 -0.04 0.93 0.74 1xtkA1 ILE 424 HD13 -0.07 0.05 -0.04 -0.04 0.88 0.77 1xtkA1 GLU 425 H -0.03 0.25 -0.11 -0.55 8.60 8.16 1xtkA1 GLU 425 HA -0.03 0.11 0.29 -0.75 4.29 3.91 1xtkA1 GLU 425 HB2 0.00 0.04 0.16 -0.04 2.09 2.25 1xtkA1 GLU 425 HB3 -0.01 0.00 0.03 -0.04 1.99 1.97 1xtkA1 GLU 425 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.32 1xtkA1 GLU 425 HG3 -0.00 0.07 0.10 -0.04 2.34 2.46 1xtkA1 GLN 426 H -0.04 0.06 -0.11 -0.55 8.47 7.83 1xtkA1 GLN 426 HA -0.04 0.27 1.08 -0.75 4.36 4.92 1xtkA1 GLN 426 HB2 -0.05 -0.06 -0.02 -0.04 2.15 1.98 1xtkA1 GLN 426 HB3 -0.05 0.03 -0.03 -0.04 2.02 1.93 1xtkA1 GLN 426 HG2 -0.06 -0.01 0.01 -0.04 2.40 2.30 1xtkA1 GLN 426 HG3 -0.04 0.02 0.12 -0.04 2.39 2.44 1xtkA1 GLN 426 HE21 -0.04 -0.01 0.02 -0.04 6.97 6.90 1xtkA1 GLN 426 HE22 -0.05 -0.01 0.03 -0.04 7.69 7.62 1xtkA1 THR 427 H -0.06 0.17 -0.08 -0.55 8.28 7.76 1xtkA1 THR 427 HA -0.05 0.22 0.62 -0.75 4.39 4.43 1xtkA1 THR 427 HB -0.05 0.02 0.04 -0.04 4.32 4.29 1xtkA1 THR 427 HG23 -0.04 -0.01 -0.22 -0.04 1.22 0.91