============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. HIS 52 0.900 52.512 39.049 101.576 -99.200 -91.000 TYR 57 0.840 60.477 32.744 102.283 -99.200 -91.000 HIS 60 0.900 63.120 48.084 107.146 -99.200 -91.000 TRP 61 1.040 57.217 48.116 111.960 -99.200 -91.000 TRP6 61 1.020 55.026 48.993 112.094 -99.200 -91.000 TRP 80 1.040 50.874 44.400 104.708 -99.200 -91.000 TRP6 80 1.020 49.003 42.987 104.430 -99.200 -91.000 TYR 83 0.840 48.641 54.375 112.600 -99.200 -91.000 HIS 89 0.900 51.472 51.778 96.474 -99.200 -91.000 TRP 97 1.040 63.024 30.994 92.763 -99.200 -91.000 TRP6 97 1.020 62.409 29.167 94.121 -99.200 -91.000 TYR 103 0.840 58.018 51.812 103.253 -99.200 -91.000 TYR 109 0.840 63.022 55.693 94.922 -99.200 -91.000 TYR 122 0.840 59.727 46.485 92.407 -99.200 -91.000 HIS 140 0.900 76.170 41.014 96.655 -99.200 -91.000 TYR 143 0.840 71.865 32.991 100.037 -99.200 -91.000 PHE 149 1.000 66.333 51.806 99.898 -99.200 -91.000 TRP 167 1.040 74.571 47.434 96.097 -99.200 -91.000 TRP6 167 1.020 75.231 46.396 94.086 -99.200 -91.000 PHE 178 1.000 81.343 47.394 103.137 -99.200 -91.000 HIS 181 0.900 81.048 37.840 107.987 -99.200 -91.000 PHE 197 1.000 77.820 47.099 106.788 -99.200 -91.000 TRP 209 1.040 81.364 44.451 107.592 -99.200 -91.000 TRP6 209 1.020 83.200 43.418 106.528 -99.200 -91.000 PHE 220 1.000 82.311 42.567 117.902 -99.200 -91.000 HIS 223 0.900 75.549 33.456 118.459 -99.200 -91.000 PHE 232 1.000 75.141 48.885 115.177 -99.200 -91.000 PHE 233 1.000 71.086 49.422 124.029 -99.200 -91.000 PHE 239 1.000 77.314 43.162 117.290 -99.200 -91.000 PHE 251 1.000 78.698 38.932 120.231 -99.200 -91.000 TYR 262 0.840 70.074 38.695 125.968 -99.200 -91.000 HIS 264 0.900 63.753 28.744 130.612 -99.200 -91.000 PHE 276 1.000 68.754 45.665 121.745 -99.200 -91.000 TYR 287 0.840 63.493 32.339 120.281 -99.200 -91.000 PHE 290 1.000 55.076 26.557 114.828 -99.200 -91.000 TRP 295 1.040 65.210 36.722 125.127 -99.200 -91.000 TRP6 295 1.020 65.526 34.968 126.670 -99.200 -91.000 HIS 309 0.900 52.557 35.043 113.507 -99.200 -91.000 TRP 330 1.040 58.553 30.402 107.104 -99.200 -91.000 TRP6 330 1.020 59.754 28.377 106.989 -99.200 -91.000 PHE 333 1.000 46.930 34.287 108.336 -99.200 -91.000 TRP 337 1.040 52.327 40.251 118.000 -99.200 -91.000 TRP6 337 1.020 51.309 38.473 119.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3krxB1 GLU 3 HA -0.00 0.01 0.22 -0.75 4.29 3.77 3krxB1 GLU 3 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.07 3krxB1 GLU 3 HB3 -0.00 0.05 -0.03 -0.04 1.99 1.96 3krxB1 GLU 3 HG2 -0.00 0.01 0.05 -0.04 2.34 2.36 3krxB1 GLU 3 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.35 3krxB1 LEU 4 H -0.00 0.21 0.13 -0.55 8.37 8.16 3krxB1 LEU 4 HA -0.00 0.14 0.68 -0.75 4.35 4.42 3krxB1 LEU 4 HB2 -0.00 0.05 0.12 -0.04 1.64 1.76 3krxB1 LEU 4 HB3 -0.00 -0.02 0.15 -0.04 1.64 1.73 3krxB1 LEU 4 HG -0.00 -0.01 -0.24 -0.04 1.64 1.35 3krxB1 LEU 4 HD13 -0.00 -0.00 0.06 -0.04 0.93 0.94 3krxB1 LEU 4 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 3krxB1 ASP 5 H -0.00 0.19 0.03 -0.55 8.40 8.07 3krxB1 ASP 5 HA -0.00 0.11 0.49 -0.75 4.63 4.47 3krxB1 ASP 5 HB2 -0.00 0.05 0.02 -0.04 2.71 2.74 3krxB1 ASP 5 HB3 -0.00 0.03 0.04 -0.04 2.70 2.73 3krxB1 GLN 6 H -0.00 0.17 -0.29 -0.55 8.47 7.80 3krxB1 GLN 6 HA -0.00 0.04 0.25 -0.75 4.36 3.90 3krxB1 GLN 6 HB2 -0.00 0.04 0.09 -0.04 2.15 2.24 3krxB1 GLN 6 HB3 -0.00 0.16 0.03 -0.04 2.02 2.16 3krxB1 GLN 6 HG2 -0.00 -0.00 -0.04 -0.04 2.40 2.31 3krxB1 GLN 6 HG3 -0.00 -0.02 0.07 -0.04 2.39 2.39 3krxB1 GLN 6 HE21 -0.00 0.01 0.01 -0.04 6.97 6.94 3krxB1 GLN 6 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.63 3krxB1 LEU 7 H -0.00 0.26 -0.53 -0.55 8.37 7.55 3krxB1 LEU 7 HA -0.01 0.12 0.82 -0.75 4.35 4.53 3krxB1 LEU 7 HB2 -0.00 0.12 0.07 -0.04 1.64 1.78 3krxB1 LEU 7 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.62 3krxB1 LEU 7 HG -0.00 -0.04 -0.13 -0.04 1.64 1.43 3krxB1 LEU 7 HD13 -0.00 0.03 0.01 -0.04 0.93 0.92 3krxB1 LEU 7 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 3krxB1 ARG 8 H -0.00 0.35 -0.11 -0.55 8.46 8.14 3krxB1 ARG 8 HA -0.01 0.08 0.63 -0.75 4.34 4.29 3krxB1 ARG 8 HB2 -0.00 0.07 0.17 -0.04 1.90 2.10 3krxB1 ARG 8 HB3 -0.00 -0.02 0.10 -0.04 1.80 1.83 3krxB1 ARG 8 HG2 -0.00 0.10 0.08 -0.04 1.67 1.81 3krxB1 ARG 8 HG3 -0.00 -0.03 0.03 -0.04 1.67 1.63 3krxB1 ARG 8 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.21 3krxB1 ARG 8 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.18 3krxB1 GLN 9 H -0.00 0.32 -0.24 -0.55 8.47 8.00 3krxB1 GLN 9 HA -0.01 0.13 0.71 -0.75 4.36 4.45 3krxB1 GLN 9 HB2 -0.01 0.10 0.06 -0.04 2.15 2.27 3krxB1 GLN 9 HB3 -0.01 -0.00 -0.03 -0.04 2.02 1.94 3krxB1 GLN 9 HG2 -0.00 -0.00 0.01 -0.04 2.40 2.36 3krxB1 GLN 9 HG3 -0.00 0.09 -0.02 -0.04 2.39 2.41 3krxB1 GLN 9 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.89 3krxB1 GLN 9 HE22 -0.00 -0.02 -0.08 -0.04 7.69 7.55 3krxB1 GLU 10 H -0.01 0.26 -0.12 -0.55 8.60 8.19 3krxB1 GLU 10 HA -0.01 0.04 0.60 -0.75 4.29 4.17 3krxB1 GLU 10 HB2 -0.01 0.07 0.16 -0.04 2.09 2.26 3krxB1 GLU 10 HB3 -0.01 0.12 0.08 -0.04 1.99 2.14 3krxB1 GLU 10 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.30 3krxB1 GLU 10 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.35 3krxB1 ALA 11 H -0.01 0.30 -0.33 -0.55 8.40 7.81 3krxB1 ALA 11 HA -0.01 0.07 0.52 -0.75 4.34 4.16 3krxB1 ALA 11 HB3 -0.01 0.06 0.12 -0.04 1.41 1.54 3krxB1 GLU 12 H -0.01 0.23 -0.48 -0.55 8.60 7.80 3krxB1 GLU 12 HA -0.01 0.11 0.90 -0.75 4.29 4.53 3krxB1 GLU 12 HB2 -0.01 0.13 0.11 -0.04 2.09 2.28 3krxB1 GLU 12 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 3krxB1 GLU 12 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 3krxB1 GLU 12 HG3 -0.01 -0.01 -0.24 -0.04 2.34 2.04 3krxB1 GLN 13 H -0.01 0.49 0.09 -0.55 8.47 8.50 3krxB1 GLN 13 HA -0.01 0.06 0.60 -0.75 4.36 4.26 3krxB1 GLN 13 HB2 -0.01 0.11 0.14 -0.04 2.15 2.35 3krxB1 GLN 13 HB3 -0.01 -0.01 0.18 -0.04 2.02 2.14 3krxB1 GLN 13 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.27 3krxB1 GLN 13 HG3 -0.01 -0.00 0.06 -0.04 2.39 2.39 3krxB1 GLN 13 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 3krxB1 GLN 13 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.63 3krxB1 LEU 14 H -0.02 0.36 -0.29 -0.55 8.37 7.88 3krxB1 LEU 14 HA -0.02 0.11 0.67 -0.75 4.35 4.36 3krxB1 LEU 14 HB2 -0.02 0.11 0.06 -0.04 1.64 1.75 3krxB1 LEU 14 HB3 -0.03 -0.01 -0.01 -0.04 1.64 1.56 3krxB1 LEU 14 HG -0.02 0.04 0.05 -0.04 1.64 1.67 3krxB1 LEU 14 HD13 -0.02 0.00 -0.00 -0.04 0.93 0.87 3krxB1 LEU 14 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 3krxB1 LYS 15 H -0.02 0.18 -0.24 -0.55 8.42 7.78 3krxB1 LYS 15 HA -0.03 0.08 0.54 -0.75 4.32 4.16 3krxB1 LYS 15 HB2 -0.02 0.03 0.25 -0.04 1.87 2.09 3krxB1 LYS 15 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.74 3krxB1 LYS 15 HG2 -0.03 -0.04 0.10 -0.04 1.46 1.45 3krxB1 LYS 15 HG3 -0.02 0.22 0.20 -0.04 1.46 1.81 3krxB1 LYS 15 HD2 -0.01 0.01 0.07 -0.04 1.69 1.72 3krxB1 LYS 15 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.63 3krxB1 LYS 15 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.92 3krxB1 LYS 15 HE3 -0.02 0.05 0.04 -0.04 2.99 3.02 3krxB1 ASN 16 H -0.02 0.50 -0.26 -0.55 8.53 8.21 3krxB1 ASN 16 HA -0.01 0.03 0.59 -0.75 4.76 4.61 3krxB1 ASN 16 HB2 -0.01 0.10 0.10 -0.04 2.88 3.03 3krxB1 ASN 16 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.77 3krxB1 ASN 16 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.91 3krxB1 ASN 16 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 3krxB1 GLN 17 H -0.02 0.23 -0.38 -0.55 8.47 7.76 3krxB1 GLN 17 HA -0.01 0.03 0.56 -0.75 4.36 4.19 3krxB1 GLN 17 HB2 -0.02 0.13 0.22 -0.04 2.15 2.44 3krxB1 GLN 17 HB3 -0.02 0.14 0.16 -0.04 2.02 2.26 3krxB1 GLN 17 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.32 3krxB1 GLN 17 HG3 -0.01 -0.03 0.08 -0.04 2.39 2.39 3krxB1 GLN 17 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.89 3krxB1 GLN 17 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61 3krxB1 ILE 18 H -0.03 0.32 -0.42 -0.55 8.25 7.58 3krxB1 ILE 18 HA -0.03 0.08 0.55 -0.75 4.18 4.03 3krxB1 ILE 18 HB -0.04 0.14 0.24 -0.04 1.89 2.19 3krxB1 ILE 18 HG12 -0.05 -0.02 0.04 -0.04 1.49 1.41 3krxB1 ILE 18 HG13 -0.04 0.08 0.03 -0.04 1.21 1.24 3krxB1 ILE 18 HG23 -0.06 -0.01 -0.07 -0.04 0.93 0.75 3krxB1 ILE 18 HD13 -0.06 -0.03 -0.02 -0.04 0.88 0.73 3krxB1 ARG 19 H -0.02 0.47 0.07 -0.55 8.46 8.43 3krxB1 ARG 19 HA -0.02 0.06 0.49 -0.75 4.34 4.12 3krxB1 ARG 19 HB2 -0.01 0.03 0.21 -0.04 1.90 2.09 3krxB1 ARG 19 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.75 3krxB1 ARG 19 HG2 -0.01 -0.02 0.07 -0.04 1.67 1.67 3krxB1 ARG 19 HG3 -0.02 0.14 0.13 -0.04 1.67 1.89 3krxB1 ARG 19 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 3krxB1 ARG 19 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 3krxB1 ASP 20 H -0.01 0.49 -0.12 -0.55 8.40 8.21 3krxB1 ASP 20 HA -0.01 0.01 0.45 -0.75 4.63 4.32 3krxB1 ASP 20 HB2 -0.01 0.12 0.11 -0.04 2.71 2.89 3krxB1 ASP 20 HB3 -0.01 -0.03 0.02 -0.04 2.70 2.64 3krxB1 ALA 21 H -0.02 0.29 -0.46 -0.55 8.40 7.66 3krxB1 ALA 21 HA -0.01 -0.01 0.47 -0.75 4.34 4.04 3krxB1 ALA 21 HB3 -0.02 0.05 0.18 -0.04 1.41 1.58 3krxB1 ARG 22 H -0.01 0.40 -0.30 -0.55 8.46 7.98 3krxB1 ARG 22 HA -0.01 0.11 0.59 -0.75 4.34 4.28 3krxB1 ARG 22 HB2 -0.01 0.09 0.21 -0.04 1.90 2.15 3krxB1 ARG 22 HB3 0.00 -0.08 0.02 -0.04 1.80 1.70 3krxB1 ARG 22 HG2 -0.01 0.08 0.04 -0.04 1.67 1.75 3krxB1 ARG 22 HG3 -0.02 0.01 0.04 -0.04 1.67 1.66 3krxB1 ARG 22 HD2 -0.03 -0.04 -0.12 -0.04 3.22 2.98 3krxB1 ARG 22 HD3 -0.01 -0.11 0.05 -0.04 3.22 3.12 3krxB1 LYS 23 H -0.01 0.49 0.03 -0.55 8.42 8.37 3krxB1 LYS 23 HA -0.01 0.02 0.52 -0.75 4.32 4.10 3krxB1 LYS 23 HB2 -0.01 0.08 0.15 -0.04 1.87 2.04 3krxB1 LYS 23 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 3krxB1 LYS 23 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.43 3krxB1 LYS 23 HG3 -0.01 0.13 0.07 -0.04 1.46 1.61 3krxB1 LYS 23 HD2 -0.01 -0.02 -0.08 -0.04 1.69 1.53 3krxB1 LYS 23 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3krxB1 LYS 23 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 3krxB1 LYS 23 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 3krxB1 ALA 24 H -0.01 0.33 -0.40 -0.55 8.40 7.77 3krxB1 ALA 24 HA -0.01 0.02 0.39 -0.75 4.34 3.99 3krxB1 ALA 24 HB3 -0.01 0.05 0.05 -0.04 1.41 1.46 3krxB1 CYS 25 H -0.01 0.34 -0.41 -0.55 8.50 7.87 3krxB1 CYS 25 HA -0.01 0.05 0.65 -0.75 4.58 4.52 3krxB1 CYS 25 HB2 -0.00 0.12 0.08 -0.04 2.97 3.12 3krxB1 CYS 25 HB3 -0.00 -0.12 0.14 -0.04 2.97 2.94 3krxB1 ALA 26 H -0.01 0.29 -0.27 -0.55 8.40 7.86 3krxB1 ALA 26 HA -0.02 0.02 0.39 -0.75 4.34 3.98 3krxB1 ALA 26 HB3 -0.02 0.02 0.16 -0.04 1.41 1.53 3krxB1 ASP 27 H -0.01 0.61 0.17 -0.55 8.40 8.61 3krxB1 ASP 27 HA -0.01 0.11 0.52 -0.75 4.63 4.50 3krxB1 ASP 27 HB2 -0.01 -0.07 0.05 -0.04 2.71 2.64 3krxB1 ASP 27 HB3 -0.01 0.08 0.02 -0.04 2.70 2.75 3krxB1 ALA 28 H -0.02 0.25 0.15 -0.55 8.40 8.23 3krxB1 ALA 28 HA -0.02 0.13 0.57 -0.75 4.34 4.27 3krxB1 ALA 28 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35 3krxB1 THR 29 H -0.03 0.11 0.16 -0.55 8.28 7.97 3krxB1 THR 29 HA -0.05 0.29 0.87 -0.75 4.39 4.74 3krxB1 THR 29 HB -0.07 -0.02 0.17 -0.04 4.32 4.36 3krxB1 THR 29 HG23 -0.05 0.05 -0.06 -0.04 1.22 1.13 3krxB1 LEU 30 H -0.07 0.31 0.21 -0.55 8.37 8.28 3krxB1 LEU 30 HA -0.04 0.07 0.48 -0.75 4.35 4.11 3krxB1 LEU 30 HB2 -0.07 0.01 0.11 -0.04 1.64 1.65 3krxB1 LEU 30 HB3 -0.09 0.05 0.11 -0.04 1.64 1.67 3krxB1 LEU 30 HG -0.03 0.13 -0.14 -0.04 1.64 1.56 3krxB1 LEU 30 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.83 3krxB1 LEU 30 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 3krxB1 SER 31 H -0.07 0.12 -0.05 -0.55 8.46 7.91 3krxB1 SER 31 HA -0.03 0.18 0.35 -0.75 4.49 4.24 3krxB1 SER 31 HB2 -0.04 0.09 0.04 -0.04 3.95 4.00 3krxB1 SER 31 HB3 -0.07 0.01 0.08 -0.04 3.93 3.91 3krxB1 GLN 32 H -0.03 0.03 -0.44 -0.55 8.47 7.48 3krxB1 GLN 32 HA -0.02 0.12 0.58 -0.75 4.36 4.29 3krxB1 GLN 32 HB2 -0.02 0.09 0.18 -0.04 2.15 2.36 3krxB1 GLN 32 HB3 -0.02 0.05 0.00 -0.04 2.02 2.02 3krxB1 GLN 32 HG2 -0.02 0.06 0.04 -0.04 2.40 2.44 3krxB1 GLN 32 HG3 -0.03 -0.07 0.01 -0.04 2.39 2.27 3krxB1 GLN 32 HE21 -0.02 0.08 0.03 -0.04 6.97 7.02 3krxB1 GLN 32 HE22 -0.02 0.01 0.02 -0.04 7.69 7.66 3krxB1 ILE 33 H -0.02 0.39 0.01 -0.55 8.25 8.07 3krxB1 ILE 33 HA -0.01 0.04 0.37 -0.75 4.18 3.83 3krxB1 ILE 33 HB -0.02 0.06 0.16 -0.04 1.89 2.05 3krxB1 ILE 33 HG12 -0.02 0.04 0.05 -0.04 1.49 1.52 3krxB1 ILE 33 HG13 -0.02 -0.02 -0.04 -0.04 1.21 1.09 3krxB1 ILE 33 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.74 3krxB1 ILE 33 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.81 3krxB1 THR 34 H -0.01 0.63 -0.15 -0.55 8.28 8.21 3krxB1 THR 34 HA 0.01 0.00 0.42 -0.75 4.39 4.07 3krxB1 THR 34 HB 0.02 -0.13 -0.12 -0.04 4.32 4.04 3krxB1 THR 34 HG23 0.01 0.04 -0.01 -0.04 1.22 1.21 3krxB1 ASN 35 H -0.00 0.29 -0.60 -0.55 8.53 7.67 3krxB1 ASN 35 HA 0.01 -0.02 0.21 -0.75 4.76 4.20 3krxB1 ASN 35 HB2 -0.00 0.12 0.27 -0.04 2.88 3.23 3krxB1 ASN 35 HB3 -0.00 -0.00 0.02 -0.04 2.79 2.77 3krxB1 ASN 35 HD21 -0.00 -0.06 0.02 -0.04 7.03 6.95 3krxB1 ASN 35 HD22 -0.00 0.00 0.04 -0.04 7.74 7.73 3krxB1 ASN 36 H 0.00 0.08 -0.85 -0.55 8.53 7.22 3krxB1 ASN 36 HA 0.01 0.08 0.54 -0.75 4.76 4.63 3krxB1 ASN 36 HB2 0.00 0.02 0.02 -0.04 2.88 2.88 3krxB1 ASN 36 HB3 0.01 -0.02 0.02 -0.04 2.79 2.75 3krxB1 ASN 36 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.90 3krxB1 ASN 36 HD22 0.01 -0.01 -0.20 -0.04 7.74 7.49 3krxB1 ILE 37 H 0.01 0.30 0.07 -0.55 8.25 8.09 3krxB1 ILE 37 HA 0.01 -0.02 0.31 -0.75 4.18 3.73 3krxB1 ILE 37 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 3krxB1 ILE 37 HG12 0.02 0.23 0.02 -0.04 1.49 1.72 3krxB1 ILE 37 HG13 0.03 0.03 -0.22 -0.04 1.21 1.01 3krxB1 ILE 37 HG23 0.02 -0.02 0.05 -0.04 0.93 0.94 3krxB1 ILE 37 HD13 0.03 -0.06 -0.01 -0.04 0.88 0.80 3krxB1 ASP 38 H 0.02 0.01 0.15 -0.55 8.40 8.03 3krxB1 ASP 38 HA 0.01 0.13 0.48 -0.75 4.63 4.50 3krxB1 ASP 38 HB2 0.01 -0.09 0.11 -0.04 2.71 2.70 3krxB1 ASP 38 HB3 0.01 0.13 0.02 -0.04 2.70 2.82 3krxB1 PRO 39 HA 0.03 0.04 0.54 -0.51 4.44 4.54 3krxB1 PRO 39 HB2 0.01 -0.06 -0.02 -0.04 2.28 2.17 3krxB1 PRO 39 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 3krxB1 PRO 39 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 3krxB1 PRO 39 HG3 0.02 0.11 0.07 -0.04 2.03 2.18 3krxB1 PRO 39 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 3krxB1 PRO 39 HD3 0.01 0.25 0.22 -0.04 3.65 4.09 3krxB1 VAL 40 H 0.03 0.04 0.12 -0.55 8.24 7.89 3krxB1 VAL 40 HA 0.02 0.14 0.48 -0.75 4.13 4.01 3krxB1 VAL 40 HB 0.02 0.02 0.04 -0.04 2.12 2.16 3krxB1 VAL 40 HG13 0.05 -0.02 0.01 -0.04 0.97 0.97 3krxB1 VAL 40 HG23 0.02 0.06 -0.10 -0.04 0.95 0.89 3krxB1 GLY 41 H 0.01 -0.10 -0.25 -0.55 8.43 7.54 3krxB1 GLY 41 HA2 -0.01 -0.03 0.26 -0.51 4.01 3.73 3krxB1 GLY 41 HA3 -0.00 0.16 0.33 -0.51 4.01 3.99 3krxB1 ARG 42 H -0.02 0.07 0.11 -0.55 8.46 8.07 3krxB1 ARG 42 HA -0.04 0.26 0.42 -0.75 4.34 4.22 3krxB1 ARG 42 HB2 -0.02 -0.03 0.15 -0.04 1.90 1.95 3krxB1 ARG 42 HB3 -0.03 -0.02 -0.05 -0.04 1.80 1.66 3krxB1 ARG 42 HG2 -0.05 0.15 0.10 -0.04 1.67 1.82 3krxB1 ARG 42 HG3 -0.03 -0.06 0.09 -0.04 1.67 1.62 3krxB1 ARG 42 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.16 3krxB1 ARG 42 HD3 -0.04 0.00 0.02 -0.04 3.22 3.16 3krxB1 ILE 43 H -0.05 0.28 0.00 -0.55 8.25 7.93 3krxB1 ILE 43 HA -0.02 0.19 0.77 -0.75 4.18 4.37 3krxB1 ILE 43 HB -0.05 -0.10 0.02 -0.04 1.89 1.72 3krxB1 ILE 43 HG12 -0.01 0.08 -0.13 -0.04 1.49 1.38 3krxB1 ILE 43 HG13 -0.02 0.28 -0.24 -0.04 1.21 1.19 3krxB1 ILE 43 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 3krxB1 ILE 43 HD13 -0.01 -0.05 -0.12 -0.04 0.88 0.66 3krxB1 GLN 44 H -0.01 0.26 -0.10 -0.55 8.47 8.08 3krxB1 GLN 44 HA -0.01 0.15 0.74 -0.75 4.36 4.48 3krxB1 GLN 44 HB2 0.00 0.01 0.12 -0.04 2.15 2.25 3krxB1 GLN 44 HB3 0.01 0.04 0.03 -0.04 2.02 2.07 3krxB1 GLN 44 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 3krxB1 GLN 44 HG3 -0.02 -0.07 -0.23 -0.04 2.39 2.03 3krxB1 GLN 44 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 3krxB1 GLN 44 HE22 -0.02 -0.03 -0.06 -0.04 7.69 7.54 3krxB1 MET 45 H 0.01 0.24 -0.10 -0.55 8.47 8.07 3krxB1 MET 45 HA 0.09 0.07 0.62 -0.75 4.52 4.55 3krxB1 MET 45 HB2 0.07 -0.00 -0.04 -0.04 2.15 2.13 3krxB1 MET 45 HB3 0.21 -0.02 -0.10 -0.04 2.03 2.07 3krxB1 MET 45 HG2 0.05 -0.03 -0.12 -0.04 2.63 2.48 3krxB1 MET 45 HG3 -0.00 0.04 -0.21 -0.04 2.56 2.34 3krxB1 MET 45 HE3 -0.02 0.00 -0.14 -0.04 2.10 1.90 3krxB1 ARG 46 H 0.12 0.48 0.19 -0.55 8.46 8.70 3krxB1 ARG 46 HA 0.20 0.13 0.84 -0.75 4.34 4.75 3krxB1 ARG 46 HB2 0.03 0.03 0.09 -0.04 1.90 2.01 3krxB1 ARG 46 HB3 -0.01 0.09 -0.08 -0.04 1.80 1.76 3krxB1 ARG 46 HG2 0.05 -0.00 0.02 -0.04 1.67 1.69 3krxB1 ARG 46 HG3 0.04 0.02 -0.07 -0.04 1.67 1.61 3krxB1 ARG 46 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 3krxB1 ARG 46 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 3krxB1 THR 47 H -0.20 0.15 0.10 -0.55 8.28 7.77 3krxB1 THR 47 HA -0.77 0.06 0.64 -0.75 4.39 3.57 3krxB1 THR 47 HB -2.09 -0.04 -0.01 -0.04 4.32 2.13 3krxB1 THR 47 HG23 -0.40 0.01 0.08 -0.04 1.22 0.87 3krxB1 ARG 48 H -0.23 0.64 0.46 -0.55 8.46 8.77 3krxB1 ARG 48 HA -0.11 0.15 0.68 -0.75 4.34 4.31 3krxB1 ARG 48 HB2 -0.03 -0.03 -0.08 -0.04 1.90 1.72 3krxB1 ARG 48 HB3 -0.04 -0.00 0.03 -0.04 1.80 1.74 3krxB1 ARG 48 HG2 -0.01 0.07 0.03 -0.04 1.67 1.72 3krxB1 ARG 48 HG3 0.01 -0.04 -0.08 -0.04 1.67 1.52 3krxB1 ARG 48 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 3krxB1 ARG 48 HD3 -0.05 0.04 -0.19 -0.04 3.22 2.99 3krxB1 ARG 49 H -0.21 0.31 0.24 -0.55 8.46 8.25 3krxB1 ARG 49 HA -0.11 0.21 0.59 -0.75 4.34 4.27 3krxB1 ARG 49 HB2 -0.08 -0.22 0.02 -0.04 1.90 1.58 3krxB1 ARG 49 HB3 -0.08 0.04 -0.07 -0.04 1.80 1.64 3krxB1 ARG 49 HG2 -0.02 -0.07 -0.51 -0.04 1.67 1.02 3krxB1 ARG 49 HG3 0.04 0.06 -0.07 -0.04 1.67 1.65 3krxB1 ARG 49 HD2 0.00 -0.08 -0.08 -0.04 3.22 3.02 3krxB1 ARG 49 HD3 -0.03 0.11 0.09 -0.04 3.22 3.35 3krxB1 THR 50 H -0.13 0.27 0.07 -0.55 8.28 7.94 3krxB1 THR 50 HA -0.19 0.22 0.85 -0.75 4.39 4.51 3krxB1 THR 50 HB -0.16 -0.01 0.12 -0.04 4.32 4.23 3krxB1 THR 50 HG23 -0.19 0.00 -0.19 -0.04 1.22 0.80 3krxB1 LEU 51 H -0.24 0.52 0.04 -0.55 8.37 8.15 3krxB1 LEU 51 HA -0.28 0.17 0.82 -0.75 4.35 4.32 3krxB1 LEU 51 HB2 -0.93 -0.11 0.09 -0.04 1.64 0.65 3krxB1 LEU 51 HB3 -2.49 0.03 -0.07 -0.04 1.64 -0.92 3krxB1 LEU 51 HG -0.39 -0.06 -0.26 -0.04 1.64 0.88 3krxB1 LEU 51 HD13 -0.81 -0.02 -0.19 -0.04 0.93 -0.13 3krxB1 LEU 51 HD23 -0.12 0.06 -0.18 -0.04 0.89 0.62 3krxB1 ARG 52 H 0.11 0.30 0.17 -0.55 8.46 8.48 3krxB1 ARG 52 HA 0.25 0.13 0.82 -0.75 4.34 4.79 3krxB1 ARG 52 HB2 0.28 -0.00 -0.12 -0.04 1.90 2.02 3krxB1 ARG 52 HB3 0.16 0.02 0.09 -0.04 1.80 2.04 3krxB1 ARG 52 HG2 0.16 0.04 -0.25 -0.04 1.67 1.58 3krxB1 ARG 52 HG3 0.41 0.02 -0.05 -0.04 1.67 2.00 3krxB1 ARG 52 HD2 0.16 -0.01 -0.05 -0.04 3.22 3.28 3krxB1 ARG 52 HD3 0.11 -0.01 -0.06 -0.04 3.22 3.23 3krxB1 GLY 53 H 0.14 0.26 0.10 -0.55 8.43 8.38 3krxB1 GLY 53 HA2 0.05 0.06 0.43 -0.51 4.01 4.04 3krxB1 GLY 53 HA3 0.11 0.02 0.26 -0.51 4.01 3.90 3krxB1 HIS 54 H 0.15 0.12 0.10 -0.55 8.41 8.23 3krxB1 HIS 54 HA -0.03 0.01 0.46 -0.75 4.63 4.32 3krxB1 HIS 54 HB2 -0.00 0.26 0.17 -0.04 3.26 3.65 3krxB1 HIS 54 HB3 -0.06 -0.02 0.03 -0.04 3.20 3.11 3krxB1 HIS 54 HD2 0.27 -0.02 -0.09 -0.04 6.97 7.09 3krxB1 HIS 54 HE1 -0.03 0.09 -0.21 -0.04 7.75 7.56 3krxB1 LEU 55 H 0.03 0.04 0.18 -0.55 8.37 8.07 3krxB1 LEU 55 HA -0.06 0.22 0.60 -0.75 4.35 4.35 3krxB1 LEU 55 HB2 -0.05 -0.05 0.08 -0.04 1.64 1.58 3krxB1 LEU 55 HB3 -0.06 0.01 0.15 -0.04 1.64 1.70 3krxB1 LEU 55 HG -0.03 0.00 0.05 -0.04 1.64 1.62 3krxB1 LEU 55 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.86 3krxB1 LEU 55 HD23 -0.04 0.02 -0.07 -0.04 0.89 0.76 3krxB1 ALA 56 H -0.09 0.13 -0.07 -0.55 8.40 7.82 3krxB1 ALA 56 HA -0.15 0.20 0.41 -0.75 4.34 4.04 3krxB1 ALA 56 HB3 -0.17 -0.02 -0.04 -0.04 1.41 1.13 3krxB1 LYS 57 H -0.32 0.13 0.13 -0.55 8.42 7.80 3krxB1 LYS 57 HA -0.26 0.07 0.31 -0.75 4.32 3.69 3krxB1 LYS 57 HB2 -0.86 -0.07 0.12 -0.04 1.87 1.01 3krxB1 LYS 57 HB3 -1.07 0.13 0.01 -0.04 1.79 0.82 3krxB1 LYS 57 HG2 -0.49 0.04 0.20 -0.04 1.46 1.17 3krxB1 LYS 57 HG3 -0.43 -0.02 0.16 -0.04 1.46 1.14 3krxB1 LYS 57 HD2 -0.75 -0.01 0.06 -0.04 1.69 0.94 3krxB1 LYS 57 HD3 -2.34 0.02 0.05 -0.04 1.68 -0.63 3krxB1 LYS 57 HE2 -0.41 -0.01 0.06 -0.04 2.99 2.59 3krxB1 LYS 57 HE3 -0.36 0.02 0.06 -0.04 2.99 2.67 3krxB1 ILE 58 H -0.12 0.30 0.15 -0.55 8.25 8.04 3krxB1 ILE 58 HA -0.30 0.19 0.99 -0.75 4.18 4.30 3krxB1 ILE 58 HB -0.01 -0.03 -0.07 -0.04 1.89 1.74 3krxB1 ILE 58 HG12 -0.22 0.06 -0.07 -0.04 1.49 1.21 3krxB1 ILE 58 HG13 -0.11 0.01 -0.11 -0.04 1.21 0.96 3krxB1 ILE 58 HG23 0.00 0.04 -0.22 -0.04 0.93 0.71 3krxB1 ILE 58 HD13 0.08 0.00 -0.34 -0.04 0.88 0.58 3krxB1 TYR 59 H -0.02 0.30 0.06 -0.55 8.29 8.08 3krxB1 TYR 59 HA 0.19 0.18 0.92 -0.75 4.56 5.10 3krxB1 TYR 59 HB2 0.01 -0.06 -0.09 -0.04 3.06 2.88 3krxB1 TYR 59 HB3 0.07 0.17 0.11 -0.04 2.98 3.28 3krxB1 TYR 59 HD2 0.13 0.08 -0.07 -0.04 7.15 7.25 3krxB1 TYR 59 HE2 -0.23 -0.01 -0.00 -0.04 6.85 6.57 3krxB1 ALA 60 H 0.10 0.15 0.08 -0.55 8.40 8.19 3krxB1 ALA 60 HA 0.12 0.15 0.73 -0.75 4.34 4.58 3krxB1 ALA 60 HB3 0.10 0.07 -0.00 -0.04 1.41 1.54 3krxB1 MET 61 H 0.12 0.25 0.20 -0.55 8.47 8.50 3krxB1 MET 61 HA 0.12 0.20 0.84 -0.75 4.52 4.93 3krxB1 MET 61 HB2 0.03 0.08 0.07 -0.04 2.15 2.29 3krxB1 MET 61 HB3 0.07 -0.06 -0.21 -0.04 2.03 1.79 3krxB1 MET 61 HG2 0.07 -0.04 -0.33 -0.04 2.63 2.29 3krxB1 MET 61 HG3 0.12 0.01 -0.21 -0.04 2.56 2.44 3krxB1 MET 61 HE3 -0.42 -0.00 -0.21 -0.04 2.10 1.43 3krxB1 HIS 62 H 0.12 0.47 0.16 -0.55 8.41 8.62 3krxB1 HIS 62 HA 0.17 0.05 0.44 -0.75 4.63 4.54 3krxB1 HIS 62 HB2 0.15 0.22 -0.17 -0.04 3.26 3.43 3krxB1 HIS 62 HB3 0.21 -0.18 0.02 -0.04 3.20 3.21 3krxB1 HIS 62 HD2 0.20 0.02 0.23 -0.04 6.97 7.37 3krxB1 HIS 62 HE1 0.22 0.04 0.16 -0.04 7.75 8.12 3krxB1 TRP 63 H 0.24 0.16 0.10 -0.55 7.97 7.92 3krxB1 TRP 63 HA 0.04 0.05 0.63 -0.75 4.62 4.58 3krxB1 TRP 63 HB2 -0.08 0.05 0.07 -0.04 3.23 3.23 3krxB1 TRP 63 HB3 -0.06 0.10 0.07 -0.04 3.23 3.29 3krxB1 TRP 63 HD1 0.07 -0.03 -0.27 -0.04 7.22 6.95 3krxB1 TRP 63 HE1 0.09 0.15 -0.06 -0.04 10.20 10.34 3krxB1 TRP 63 HE3 -0.00 -0.02 -0.15 -0.04 7.59 7.38 3krxB1 TRP 63 HZ2 0.08 0.01 -0.33 -0.04 7.44 7.16 3krxB1 TRP 63 HZ3 0.05 0.04 -0.54 -0.04 7.13 6.64 3krxB1 TRP 63 HH2 0.10 0.03 -0.19 -0.04 7.19 7.08 3krxB1 GLY 64 H 0.17 0.59 0.38 -0.55 8.43 9.01 3krxB1 GLY 64 HA2 -0.36 0.22 0.78 -0.51 4.01 4.14 3krxB1 GLY 64 HA3 -0.49 -0.02 0.40 -0.51 4.01 3.39 3krxB1 THR 65 H -0.16 0.29 0.19 -0.55 8.28 8.05 3krxB1 THR 65 HA -0.03 0.09 0.46 -0.75 4.39 4.16 3krxB1 THR 65 HB -0.02 0.02 0.15 -0.04 4.32 4.43 3krxB1 THR 65 HG23 -0.00 0.00 0.16 -0.04 1.22 1.35 3krxB1 ASP 66 H -0.08 0.03 -0.22 -0.55 8.40 7.58 3krxB1 ASP 66 HA -0.02 0.22 0.54 -0.75 4.63 4.61 3krxB1 ASP 66 HB2 -0.03 0.08 0.13 -0.04 2.71 2.85 3krxB1 ASP 66 HB3 -0.05 0.09 0.09 -0.04 2.70 2.79 3krxB1 SER 67 H 0.03 0.35 -0.41 -0.55 8.46 7.89 3krxB1 SER 67 HA -0.06 0.02 0.30 -0.75 4.49 4.00 3krxB1 SER 67 HB2 -0.01 0.27 0.05 -0.04 3.95 4.22 3krxB1 SER 67 HB3 -0.19 -0.08 0.21 -0.04 3.93 3.83 3krxB1 ARG 68 H 0.12 -0.12 -0.29 -0.55 8.46 7.61 3krxB1 ARG 68 HA 0.02 0.19 0.85 -0.75 4.34 4.64 3krxB1 ARG 68 HB2 -0.46 0.16 -0.12 -0.04 1.90 1.44 3krxB1 ARG 68 HB3 -0.16 -0.07 0.02 -0.04 1.80 1.55 3krxB1 ARG 68 HG2 -0.25 -0.01 -0.20 -0.04 1.67 1.16 3krxB1 ARG 68 HG3 -0.93 -0.14 0.03 -0.04 1.67 0.58 3krxB1 ARG 68 HD2 -0.83 0.07 -0.02 -0.04 3.22 2.40 3krxB1 ARG 68 HD3 -0.25 0.04 -0.03 -0.04 3.22 2.94 3krxB1 LEU 69 H 0.02 -0.02 0.13 -0.55 8.37 7.96 3krxB1 LEU 69 HA 0.07 0.40 0.86 -0.75 4.35 4.93 3krxB1 LEU 69 HB2 -0.02 -0.10 0.09 -0.04 1.64 1.57 3krxB1 LEU 69 HB3 0.22 0.08 0.06 -0.04 1.64 1.97 3krxB1 LEU 69 HG -0.02 -0.12 0.04 -0.04 1.64 1.50 3krxB1 LEU 69 HD13 0.07 0.02 -0.00 -0.04 0.93 0.98 3krxB1 LEU 69 HD23 0.01 0.01 -0.07 -0.04 0.89 0.80 3krxB1 LEU 70 H 0.15 0.44 0.30 -0.55 8.37 8.71 3krxB1 LEU 70 HA 0.17 0.14 0.72 -0.75 4.35 4.62 3krxB1 LEU 70 HB2 -0.42 0.05 -0.17 -0.04 1.64 1.05 3krxB1 LEU 70 HB3 -0.88 -0.01 -0.27 -0.04 1.64 0.44 3krxB1 LEU 70 HG 0.00 0.01 -0.26 -0.04 1.64 1.35 3krxB1 LEU 70 HD13 -0.73 0.00 -0.23 -0.04 0.93 -0.07 3krxB1 LEU 70 HD23 -0.16 0.03 -0.10 -0.04 0.89 0.62 3krxB1 VAL 71 H 0.25 0.54 0.25 -0.55 8.24 8.73 3krxB1 VAL 71 HA 0.09 0.34 1.03 -0.75 4.13 4.84 3krxB1 VAL 71 HB 0.11 0.00 0.02 -0.04 2.12 2.21 3krxB1 VAL 71 HG13 0.04 -0.02 -0.23 -0.04 0.97 0.71 3krxB1 VAL 71 HG23 -0.35 -0.01 -0.10 -0.04 0.95 0.45 3krxB1 SER 72 H 0.17 0.41 0.30 -0.55 8.46 8.80 3krxB1 SER 72 HA 0.15 0.17 0.78 -0.75 4.49 4.84 3krxB1 SER 72 HB2 0.23 0.05 0.01 -0.04 3.95 4.21 3krxB1 SER 72 HB3 0.32 -0.03 -0.17 -0.04 3.93 4.00 3krxB1 ALA 73 H 0.07 0.60 0.23 -0.55 8.40 8.76 3krxB1 ALA 73 HA -0.00 0.15 0.78 -0.75 4.34 4.52 3krxB1 ALA 73 HB3 0.05 -0.01 -0.10 -0.04 1.41 1.31 3krxB1 SER 74 H -0.08 0.26 0.18 -0.55 8.46 8.28 3krxB1 SER 74 HA -0.33 0.15 1.01 -0.75 4.49 4.56 3krxB1 SER 74 HB2 -1.22 0.08 -0.26 -0.04 3.95 2.51 3krxB1 SER 74 HB3 -0.34 0.11 0.03 -0.04 3.93 3.69 3krxB1 GLN 75 H -0.44 0.80 0.20 -0.55 8.47 8.49 3krxB1 GLN 75 HA -0.02 0.14 0.50 -0.75 4.36 4.22 3krxB1 GLN 75 HB2 -0.55 0.04 0.13 -0.04 2.15 1.73 3krxB1 GLN 75 HB3 -0.30 -0.12 0.03 -0.04 2.02 1.59 3krxB1 GLN 75 HG2 -0.18 0.02 0.02 -0.04 2.40 2.22 3krxB1 GLN 75 HG3 -0.01 0.03 0.09 -0.04 2.39 2.46 3krxB1 GLN 75 HE21 -0.15 0.01 0.03 -0.04 6.97 6.82 3krxB1 GLN 75 HE22 -0.05 0.01 0.03 -0.04 7.69 7.64 3krxB1 ASP 76 H -0.17 0.06 -0.38 -0.55 8.40 7.37 3krxB1 ASP 76 HA -0.13 0.15 0.44 -0.75 4.63 4.34 3krxB1 ASP 76 HB2 -0.06 0.11 0.12 -0.04 2.71 2.83 3krxB1 ASP 76 HB3 -0.08 -0.12 0.04 -0.04 2.70 2.50 3krxB1 GLY 77 H -0.10 0.48 -0.45 -0.55 8.43 7.81 3krxB1 GLY 77 HA2 -0.08 0.04 0.32 -0.51 4.01 3.78 3krxB1 GLY 77 HA3 -0.10 0.08 0.35 -0.51 4.01 3.84 3krxB1 LYS 78 H -0.03 0.04 -0.27 -0.55 8.42 7.60 3krxB1 LYS 78 HA -0.06 0.22 1.15 -0.75 4.32 4.87 3krxB1 LYS 78 HB2 0.04 -0.12 -0.09 -0.04 1.87 1.66 3krxB1 LYS 78 HB3 -0.06 0.12 -0.17 -0.04 1.79 1.65 3krxB1 LYS 78 HG2 -0.07 0.01 -0.17 -0.04 1.46 1.19 3krxB1 LYS 78 HG3 -0.05 0.06 -0.23 -0.04 1.46 1.20 3krxB1 LYS 78 HD2 -0.08 -0.04 -0.13 -0.04 1.69 1.41 3krxB1 LYS 78 HD3 -0.11 -0.01 -0.22 -0.04 1.68 1.30 3krxB1 LYS 78 HE2 -0.08 -0.01 -0.08 -0.04 2.99 2.78 3krxB1 LYS 78 HE3 -0.07 0.01 -0.11 -0.04 2.99 2.79 3krxB1 LEU 79 H -0.11 0.54 0.28 -0.55 8.37 8.52 3krxB1 LEU 79 HA 0.03 0.26 0.84 -0.75 4.35 4.72 3krxB1 LEU 79 HB2 -0.22 -0.01 0.05 -0.04 1.64 1.42 3krxB1 LEU 79 HB3 -0.11 -0.03 -0.08 -0.04 1.64 1.38 3krxB1 LEU 79 HG -0.11 -0.02 -0.10 -0.04 1.64 1.37 3krxB1 LEU 79 HD13 -0.18 -0.01 -0.18 -0.04 0.93 0.52 3krxB1 LEU 79 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 3krxB1 ILE 80 H 0.05 0.40 0.24 -0.55 8.25 8.40 3krxB1 ILE 80 HA -0.30 0.28 1.00 -0.75 4.18 4.40 3krxB1 ILE 80 HB -0.40 -0.02 0.04 -0.04 1.89 1.46 3krxB1 ILE 80 HG12 -0.47 0.05 -0.04 -0.04 1.49 0.99 3krxB1 ILE 80 HG13 -0.25 -0.04 -0.53 -0.04 1.21 0.35 3krxB1 ILE 80 HG23 -1.68 -0.00 -0.23 -0.04 0.93 -1.02 3krxB1 ILE 80 HD13 -1.04 0.01 -0.19 -0.04 0.88 -0.39 3krxB1 ILE 81 H -0.28 0.63 0.29 -0.55 8.25 8.34 3krxB1 ILE 81 HA -0.02 0.32 1.07 -0.75 4.18 4.80 3krxB1 ILE 81 HB -0.01 -0.10 0.19 -0.04 1.89 1.92 3krxB1 ILE 81 HG12 -0.14 0.02 -0.17 -0.04 1.49 1.15 3krxB1 ILE 81 HG13 -0.11 -0.01 -0.20 -0.04 1.21 0.85 3krxB1 ILE 81 HG23 0.12 0.01 -0.14 -0.04 0.93 0.88 3krxB1 ILE 81 HD13 -0.15 0.01 -0.13 -0.04 0.88 0.57 3krxB1 TRP 82 H 0.29 0.58 0.26 -0.55 7.97 8.55 3krxB1 TRP 82 HA -0.05 0.18 0.83 -0.75 4.62 4.82 3krxB1 TRP 82 HB2 -0.09 -0.07 -0.09 -0.04 3.23 2.93 3krxB1 TRP 82 HB3 -0.05 0.09 -0.15 -0.04 3.23 3.08 3krxB1 TRP 82 HD1 -0.06 0.16 -0.13 -0.04 7.22 7.14 3krxB1 TRP 82 HE1 0.02 0.01 -0.14 -0.04 10.20 10.05 3krxB1 TRP 82 HE3 -0.05 0.18 -0.18 -0.04 7.59 7.50 3krxB1 TRP 82 HZ2 -0.30 -0.03 -0.16 -0.04 7.44 6.91 3krxB1 TRP 82 HZ3 -0.05 0.21 -0.12 -0.04 7.13 7.12 3krxB1 TRP 82 HH2 -0.13 -0.09 -0.77 -0.04 7.19 6.16 3krxB1 ASP 83 H 0.17 0.95 0.16 -0.55 8.40 9.13 3krxB1 ASP 83 HA 0.05 0.12 0.77 -0.75 4.63 4.81 3krxB1 ASP 83 HB2 0.02 0.07 -0.02 -0.04 2.71 2.73 3krxB1 ASP 83 HB3 0.06 0.03 0.16 -0.04 2.70 2.91 3krxB1 SER 84 H 0.07 0.59 0.06 -0.55 8.46 8.63 3krxB1 SER 84 HA 0.08 0.03 0.19 -0.75 4.49 4.04 3krxB1 SER 84 HB2 0.30 -0.02 -0.06 -0.04 3.95 4.13 3krxB1 SER 84 HB3 0.05 -0.01 -0.02 -0.04 3.93 3.92 3krxB1 TYR 85 H 0.21 0.04 -0.23 -0.55 8.29 7.77 3krxB1 TYR 85 HA 0.06 0.12 0.37 -0.75 4.56 4.36 3krxB1 TYR 85 HB2 0.06 -0.06 0.02 -0.04 3.06 3.03 3krxB1 TYR 85 HB3 0.04 0.06 0.00 -0.04 2.98 3.04 3krxB1 TYR 85 HD2 0.08 -0.05 -0.08 -0.04 7.15 7.07 3krxB1 TYR 85 HE2 0.07 0.06 0.03 -0.04 6.85 6.97 3krxB1 THR 86 H 0.15 0.12 -0.29 -0.55 8.28 7.70 3krxB1 THR 86 HA 0.08 0.31 1.00 -0.75 4.39 5.02 3krxB1 THR 86 HB 0.06 0.04 0.10 -0.04 4.32 4.48 3krxB1 THR 86 HG23 0.10 -0.00 -0.16 -0.04 1.22 1.11 3krxB1 THR 87 H 0.11 0.47 0.08 -0.55 8.28 8.40 3krxB1 THR 87 HA 0.13 -0.04 0.28 -0.75 4.39 4.01 3krxB1 THR 87 HB 0.07 0.14 0.37 -0.04 4.32 4.87 3krxB1 THR 87 HG23 0.10 -0.02 0.12 -0.04 1.22 1.37 3krxB1 ASN 88 H 0.08 -0.02 -0.41 -0.55 8.53 7.64 3krxB1 ASN 88 HA 0.04 0.09 0.34 -0.75 4.76 4.47 3krxB1 ASN 88 HB2 0.03 -0.12 -0.00 -0.04 2.88 2.75 3krxB1 ASN 88 HB3 -0.01 0.13 -0.06 -0.04 2.79 2.81 3krxB1 ASN 88 HD21 0.02 0.04 -0.01 -0.04 7.03 7.03 3krxB1 ASN 88 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.65 3krxB1 LYS 89 H -0.06 0.17 0.17 -0.55 8.42 8.14 3krxB1 LYS 89 HA -0.24 0.07 0.79 -0.75 4.32 4.18 3krxB1 LYS 89 HB2 -0.21 0.01 0.08 -0.04 1.87 1.70 3krxB1 LYS 89 HB3 -0.37 -0.02 -0.14 -0.04 1.79 1.21 3krxB1 LYS 89 HG2 -1.06 -0.05 -0.09 -0.04 1.46 0.22 3krxB1 LYS 89 HG3 -0.30 0.08 -0.07 -0.04 1.46 1.13 3krxB1 LYS 89 HD2 -0.19 -0.01 0.01 -0.04 1.69 1.47 3krxB1 LYS 89 HD3 -0.38 -0.03 -0.05 -0.04 1.68 1.18 3krxB1 LYS 89 HE2 -0.42 -0.11 -0.03 -0.04 2.99 2.39 3krxB1 LYS 89 HE3 -0.00 0.09 0.02 -0.04 2.99 3.05 3krxB1 VAL 90 H -0.19 0.86 0.37 -0.55 8.24 8.73 3krxB1 VAL 90 HA -0.24 0.10 0.59 -0.75 4.13 3.83 3krxB1 VAL 90 HB -0.15 -0.05 0.04 -0.04 2.12 1.93 3krxB1 VAL 90 HG13 -0.34 -0.00 -0.04 -0.04 0.97 0.54 3krxB1 VAL 90 HG23 -0.04 -0.00 -0.23 -0.04 0.95 0.63 3krxB1 HIS 91 H -0.20 0.24 0.21 -0.55 8.41 8.11 3krxB1 HIS 91 HA -0.13 0.19 0.63 -0.75 4.63 4.57 3krxB1 HIS 91 HB2 -0.15 -0.12 -0.01 -0.04 3.26 2.94 3krxB1 HIS 91 HB3 -0.14 0.02 -0.11 -0.04 3.20 2.93 3krxB1 HIS 91 HD2 -0.07 -0.03 0.07 -0.04 6.97 6.89 3krxB1 HIS 91 HE1 -0.04 0.04 -0.00 -0.04 7.75 7.70 3krxB1 ALA 92 H -0.08 0.26 0.04 -0.55 8.40 8.08 3krxB1 ALA 92 HA -0.22 0.18 0.92 -0.75 4.34 4.47 3krxB1 ALA 92 HB3 -0.17 0.01 0.06 -0.04 1.41 1.27 3krxB1 ILE 93 H -0.16 0.58 0.09 -0.55 8.25 8.21 3krxB1 ILE 93 HA -0.13 0.21 0.73 -0.75 4.18 4.23 3krxB1 ILE 93 HB -0.30 -0.10 0.06 -0.04 1.89 1.51 3krxB1 ILE 93 HG12 -0.21 0.06 -0.16 -0.04 1.49 1.14 3krxB1 ILE 93 HG13 -0.17 -0.09 -0.29 -0.04 1.21 0.62 3krxB1 ILE 93 HG23 -0.56 0.00 -0.28 -0.04 0.93 0.05 3krxB1 ILE 93 HD13 -0.32 -0.02 -0.20 -0.04 0.88 0.31 3krxB1 PRO 94 HA -0.07 0.13 0.87 -0.51 4.44 4.85 3krxB1 PRO 94 HB2 -0.04 0.09 0.00 -0.04 2.28 2.29 3krxB1 PRO 94 HB3 -0.06 0.01 0.03 -0.04 2.02 1.97 3krxB1 PRO 94 HG2 -0.03 0.01 0.13 -0.04 2.03 2.10 3krxB1 PRO 94 HG3 -0.05 0.04 0.08 -0.04 2.03 2.06 3krxB1 PRO 94 HD2 -0.06 0.04 0.26 -0.04 3.68 3.87 3krxB1 PRO 94 HD3 -0.08 0.37 0.28 -0.04 3.65 4.19 3krxB1 LEU 95 H -0.05 0.74 0.35 -0.55 8.37 8.86 3krxB1 LEU 95 HA 0.06 0.04 0.33 -0.75 4.35 4.03 3krxB1 LEU 95 HB2 -0.01 0.19 0.05 -0.04 1.64 1.83 3krxB1 LEU 95 HB3 0.05 -0.22 0.10 -0.04 1.64 1.53 3krxB1 LEU 95 HG -0.06 0.15 -0.15 -0.04 1.64 1.54 3krxB1 LEU 95 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 3krxB1 LEU 95 HD23 -0.17 -0.03 -0.27 -0.04 0.89 0.38 3krxB1 ARG 96 H 0.09 0.07 0.11 -0.55 8.46 8.18 3krxB1 ARG 96 HA 0.02 0.24 0.72 -0.75 4.34 4.56 3krxB1 ARG 96 HB2 0.04 -0.05 0.02 -0.04 1.90 1.87 3krxB1 ARG 96 HB3 0.02 0.02 0.12 -0.04 1.80 1.93 3krxB1 ARG 96 HG2 0.04 0.10 -0.06 -0.04 1.67 1.71 3krxB1 ARG 96 HG3 0.08 -0.04 -0.01 -0.04 1.67 1.66 3krxB1 ARG 96 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 3krxB1 ARG 96 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 3krxB1 SER 97 H 0.04 0.12 -0.16 -0.55 8.46 7.91 3krxB1 SER 97 HA 0.03 0.19 0.62 -0.75 4.49 4.58 3krxB1 SER 97 HB2 0.07 0.10 -0.15 -0.04 3.95 3.93 3krxB1 SER 97 HB3 0.09 -0.07 -0.05 -0.04 3.93 3.85 3krxB1 SER 98 H -0.11 0.20 0.06 -0.55 8.46 8.06 3krxB1 SER 98 HA -0.17 0.14 0.39 -0.75 4.49 4.10 3krxB1 SER 98 HB2 -0.69 -0.03 0.07 -0.04 3.95 3.27 3krxB1 SER 98 HB3 -0.50 0.10 0.08 -0.04 3.93 3.57 3krxB1 TRP 99 H 0.08 -0.01 -0.31 -0.55 7.97 7.19 3krxB1 TRP 99 HA -0.01 0.27 0.43 -0.75 4.62 4.56 3krxB1 TRP 99 HB2 -0.01 -0.14 0.11 -0.04 3.23 3.14 3krxB1 TRP 99 HB3 -0.04 -0.02 0.19 -0.04 3.23 3.32 3krxB1 TRP 99 HD1 -0.01 -0.03 -0.01 -0.04 7.22 7.13 3krxB1 TRP 99 HE1 -0.01 0.05 -0.01 -0.04 10.20 10.18 3krxB1 TRP 99 HE3 -0.06 0.03 -0.01 -0.04 7.59 7.51 3krxB1 TRP 99 HZ2 -0.02 0.02 -0.01 -0.04 7.44 7.39 3krxB1 TRP 99 HZ3 -0.05 0.02 -0.00 -0.04 7.13 7.06 3krxB1 TRP 99 HH2 -0.03 0.02 -0.00 -0.04 7.19 7.13 3krxB1 VAL 100 H 0.06 0.44 -0.24 -0.55 8.24 7.95 3krxB1 VAL 100 HA 0.09 -0.08 0.25 -0.75 4.13 3.64 3krxB1 VAL 100 HB 0.04 0.04 -0.04 -0.04 2.12 2.13 3krxB1 VAL 100 HG13 0.06 0.02 -0.15 -0.04 0.97 0.86 3krxB1 VAL 100 HG23 0.05 -0.04 0.06 -0.04 0.95 0.99 3krxB1 MET 101 H 0.05 0.43 0.40 -0.55 8.47 8.81 3krxB1 MET 101 HA -0.02 0.14 0.86 -0.75 4.52 4.75 3krxB1 MET 101 HB2 0.00 0.06 0.26 -0.04 2.15 2.43 3krxB1 MET 101 HB3 -0.04 0.10 0.03 -0.04 2.03 2.08 3krxB1 MET 101 HG2 -0.30 0.02 0.06 -0.04 2.63 2.37 3krxB1 MET 101 HG3 -0.13 -0.00 -0.26 -0.04 2.56 2.13 3krxB1 MET 101 HE3 -0.10 0.10 -0.00 -0.04 2.10 2.06 3krxB1 THR 102 H 0.05 0.21 0.33 -0.55 8.28 8.32 3krxB1 THR 102 HA 0.06 0.28 0.95 -0.75 4.39 4.93 3krxB1 THR 102 HB 0.03 0.24 -0.32 -0.04 4.32 4.23 3krxB1 THR 102 HG23 0.01 -0.02 -0.39 -0.04 1.22 0.78 3krxB1 CYS 103 H 0.04 0.42 0.24 -0.55 8.50 8.65 3krxB1 CYS 103 HA 0.05 0.20 0.47 -0.75 4.58 4.55 3krxB1 CYS 103 HB2 0.07 -0.00 0.10 -0.04 2.97 3.09 3krxB1 CYS 103 HB3 0.05 0.05 -0.00 -0.04 2.97 3.04 3krxB1 ALA 104 H 0.13 0.42 0.28 -0.55 8.40 8.68 3krxB1 ALA 104 HA 0.17 0.12 0.65 -0.75 4.34 4.52 3krxB1 ALA 104 HB3 0.09 0.07 -0.07 -0.04 1.41 1.45 3krxB1 TYR 105 H 0.90 0.27 0.18 -0.55 8.29 9.09 3krxB1 TYR 105 HA 0.19 0.14 0.90 -0.75 4.56 5.04 3krxB1 TYR 105 HB2 0.22 0.02 -0.03 -0.04 3.06 3.22 3krxB1 TYR 105 HB3 0.14 0.08 0.01 -0.04 2.98 3.16 3krxB1 TYR 105 HD2 0.06 0.03 0.02 -0.04 7.15 7.22 3krxB1 TYR 105 HE2 0.03 0.02 -0.15 -0.04 6.85 6.71 3krxB1 ALA 106 H 0.16 0.53 0.24 -0.55 8.40 8.79 3krxB1 ALA 106 HA -0.32 0.15 0.51 -0.75 4.34 3.92 3krxB1 ALA 106 HB3 -0.37 -0.06 0.11 -0.04 1.41 1.04 3krxB1 PRO 107 HA 0.03 0.07 0.62 -0.51 4.44 4.64 3krxB1 PRO 107 HB2 0.05 -0.03 0.05 -0.04 2.28 2.31 3krxB1 PRO 107 HB3 0.05 0.08 0.12 -0.04 2.02 2.23 3krxB1 PRO 107 HG2 0.12 0.22 -0.02 -0.04 2.03 2.31 3krxB1 PRO 107 HG3 0.14 0.10 0.09 -0.04 2.03 2.32 3krxB1 PRO 107 HD2 0.06 0.00 0.06 -0.04 3.68 3.77 3krxB1 PRO 107 HD3 0.23 0.23 0.19 -0.04 3.65 4.25 3krxB1 SER 108 H -0.00 0.06 -0.15 -0.55 8.46 7.83 3krxB1 SER 108 HA 0.01 0.17 0.48 -0.75 4.49 4.40 3krxB1 SER 108 HB2 0.04 0.11 0.05 -0.04 3.95 4.11 3krxB1 SER 108 HB3 0.03 0.00 0.10 -0.04 3.93 4.02 3krxB1 GLY 109 H 0.05 0.07 -0.46 -0.55 8.43 7.55 3krxB1 GLY 109 HA2 0.23 0.07 0.30 -0.51 4.01 4.10 3krxB1 GLY 109 HA3 0.03 0.13 0.47 -0.51 4.01 4.13 3krxB1 ASN 110 H 0.07 -0.06 -0.25 -0.55 8.53 7.74 3krxB1 ASN 110 HA -0.07 0.22 0.52 -0.75 4.76 4.68 3krxB1 ASN 110 HB2 0.11 -0.08 -0.02 -0.04 2.88 2.85 3krxB1 ASN 110 HB3 -0.25 0.04 0.03 -0.04 2.79 2.56 3krxB1 ASN 110 HD21 0.04 0.07 -0.03 -0.04 7.03 7.07 3krxB1 ASN 110 HD22 0.10 -0.08 -0.03 -0.04 7.74 7.69 3krxB1 TYR 111 H 0.09 -0.01 -0.01 -0.55 8.29 7.81 3krxB1 TYR 111 HA -0.02 0.27 1.07 -0.75 4.56 5.12 3krxB1 TYR 111 HB2 -0.31 -0.16 0.00 -0.04 3.06 2.55 3krxB1 TYR 111 HB3 0.00 0.13 0.02 -0.04 2.98 3.09 3krxB1 TYR 111 HD2 -0.03 -0.05 -0.25 -0.04 7.15 6.77 3krxB1 TYR 111 HE2 -0.01 -0.00 -0.11 -0.04 6.85 6.69 3krxB1 VAL 112 H 0.16 0.55 0.34 -0.55 8.24 8.74 3krxB1 VAL 112 HA 0.15 0.17 0.67 -0.75 4.13 4.37 3krxB1 VAL 112 HB -0.05 0.06 0.17 -0.04 2.12 2.27 3krxB1 VAL 112 HG13 -0.48 -0.03 -0.15 -0.04 0.97 0.27 3krxB1 VAL 112 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.68 3krxB1 ALA 113 H 0.23 0.56 0.36 -0.55 8.40 9.00 3krxB1 ALA 113 HA 0.20 0.35 1.03 -0.75 4.34 5.17 3krxB1 ALA 113 HB3 0.04 -0.01 -0.16 -0.04 1.41 1.23 3krxB1 CYS 114 H 0.08 0.56 0.30 -0.55 8.50 8.89 3krxB1 CYS 114 HA 0.04 0.11 0.24 -0.75 4.58 4.22 3krxB1 CYS 114 HB2 0.05 0.01 0.26 -0.04 2.97 3.25 3krxB1 CYS 114 HB3 0.05 0.07 0.08 -0.04 2.97 3.13 3krxB1 GLY 115 H 0.05 0.34 0.29 -0.55 8.43 8.55 3krxB1 GLY 115 HA2 0.05 0.01 0.36 -0.51 4.01 3.92 3krxB1 GLY 115 HA3 0.01 0.26 0.72 -0.51 4.01 4.50 3krxB1 GLY 116 H 0.06 0.10 0.15 -0.55 8.43 8.19 3krxB1 GLY 116 HA2 0.06 0.35 0.64 -0.51 4.01 4.55 3krxB1 GLY 116 HA3 0.08 0.36 0.60 -0.51 4.01 4.54 3krxB1 LEU 117 H 0.11 0.59 0.26 -0.55 8.37 8.78 3krxB1 LEU 117 HA 0.04 0.03 0.42 -0.75 4.35 4.09 3krxB1 LEU 117 HB2 -0.16 -0.02 0.08 -0.04 1.64 1.50 3krxB1 LEU 117 HB3 -0.24 0.05 0.14 -0.04 1.64 1.54 3krxB1 LEU 117 HG -0.02 0.10 0.12 -0.04 1.64 1.80 3krxB1 LEU 117 HD13 -0.73 0.01 0.03 -0.04 0.93 0.21 3krxB1 LEU 117 HD23 -0.17 -0.01 -0.01 -0.04 0.89 0.66 3krxB1 ASP 118 H 0.10 0.01 -0.35 -0.55 8.40 7.61 3krxB1 ASP 118 HA 0.05 0.17 0.57 -0.75 4.63 4.67 3krxB1 ASP 118 HB2 0.05 0.08 -0.00 -0.04 2.71 2.80 3krxB1 ASP 118 HB3 0.10 -0.00 0.02 -0.04 2.70 2.78 3krxB1 ASN 119 H 0.05 0.40 -0.23 -0.55 8.53 8.21 3krxB1 ASN 119 HA 0.05 0.03 0.26 -0.75 4.76 4.34 3krxB1 ASN 119 HB2 0.04 0.17 -0.05 -0.04 2.88 3.00 3krxB1 ASN 119 HB3 0.07 0.06 0.07 -0.04 2.79 2.95 3krxB1 ASN 119 HD21 0.01 -0.01 -0.25 -0.04 7.03 6.74 3krxB1 ASN 119 HD22 0.03 0.06 -0.19 -0.04 7.74 7.60 3krxB1 ILE 120 H 0.02 -0.01 -0.25 -0.55 8.25 7.46 3krxB1 ILE 120 HA -0.04 0.38 0.82 -0.75 4.18 4.58 3krxB1 ILE 120 HB -0.01 -0.11 -0.14 -0.04 1.89 1.58 3krxB1 ILE 120 HG12 -0.03 -0.02 -0.23 -0.04 1.49 1.17 3krxB1 ILE 120 HG13 0.01 0.17 -0.64 -0.04 1.21 0.71 3krxB1 ILE 120 HG23 -0.10 -0.02 -0.44 -0.04 0.93 0.32 3krxB1 ILE 120 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.70 3krxB1 CYS 121 H -0.25 0.44 0.12 -0.55 8.50 8.26 3krxB1 CYS 121 HA -0.10 0.25 0.89 -0.75 4.58 4.87 3krxB1 CYS 121 HB2 -0.19 -0.02 -0.06 -0.04 2.97 2.66 3krxB1 CYS 121 HB3 -0.52 0.02 0.11 -0.04 2.97 2.53 3krxB1 SER 122 H -0.04 0.52 0.25 -0.55 8.46 8.65 3krxB1 SER 122 HA -0.14 0.21 0.81 -0.75 4.49 4.61 3krxB1 SER 122 HB2 0.08 -0.06 0.03 -0.04 3.95 3.96 3krxB1 SER 122 HB3 -0.20 0.04 -0.03 -0.04 3.93 3.70 3krxB1 ILE 123 H -0.14 0.76 0.36 -0.55 8.25 8.68 3krxB1 ILE 123 HA 0.12 0.19 0.94 -0.75 4.18 4.68 3krxB1 ILE 123 HB -0.05 0.02 0.12 -0.04 1.89 1.94 3krxB1 ILE 123 HG12 -0.02 0.00 -0.16 -0.04 1.49 1.28 3krxB1 ILE 123 HG13 0.13 -0.01 -0.18 -0.04 1.21 1.11 3krxB1 ILE 123 HG23 0.11 -0.02 -0.25 -0.04 0.93 0.73 3krxB1 ILE 123 HD13 -0.18 -0.04 -0.45 -0.04 0.88 0.17 3krxB1 TYR 124 H 0.30 0.90 0.41 -0.55 8.29 9.36 3krxB1 TYR 124 HA 0.04 0.15 0.94 -0.75 4.56 4.93 3krxB1 TYR 124 HB2 -0.01 -0.02 0.01 -0.04 3.06 3.01 3krxB1 TYR 124 HB3 -0.06 0.03 -0.19 -0.04 2.98 2.73 3krxB1 TYR 124 HD2 -0.02 0.06 -0.34 -0.04 7.15 6.81 3krxB1 TYR 124 HE2 -0.02 0.02 -0.19 -0.04 6.85 6.61 3krxB1 ASN 125 H 0.06 0.63 0.29 -0.55 8.53 8.95 3krxB1 ASN 125 HA -0.42 0.15 0.87 -0.75 4.76 4.61 3krxB1 ASN 125 HB2 0.05 0.01 0.02 -0.04 2.88 2.91 3krxB1 ASN 125 HB3 -0.05 0.00 0.18 -0.04 2.79 2.88 3krxB1 ASN 125 HD21 -0.42 0.09 -0.08 -0.04 7.03 6.57 3krxB1 ASN 125 HD22 -1.23 0.06 0.04 -0.04 7.74 6.56 3krxB1 LEU 126 H -0.31 0.69 0.32 -0.55 8.37 8.52 3krxB1 LEU 126 HA -0.25 0.00 0.14 -0.75 4.35 3.49 3krxB1 LEU 126 HB2 -0.11 0.11 -0.07 -0.04 1.64 1.53 3krxB1 LEU 126 HB3 -0.09 -0.01 0.05 -0.04 1.64 1.55 3krxB1 LEU 126 HG -0.11 -0.07 -0.29 -0.04 1.64 1.13 3krxB1 LEU 126 HD13 -0.08 0.02 -0.32 -0.04 0.93 0.51 3krxB1 LEU 126 HD23 -0.19 -0.02 -0.20 -0.04 0.89 0.43 3krxB1 LYS 127 H -0.20 0.05 -0.55 -0.55 8.42 7.16 3krxB1 LYS 127 HA -0.07 0.12 0.45 -0.75 4.32 4.07 3krxB1 LYS 127 HB2 -0.03 0.11 -0.07 -0.04 1.87 1.83 3krxB1 LYS 127 HB3 -0.08 -0.09 0.04 -0.04 1.79 1.62 3krxB1 LYS 127 HG2 -0.02 -0.06 -0.02 -0.04 1.46 1.32 3krxB1 LYS 127 HG3 -0.03 0.00 -0.09 -0.04 1.46 1.30 3krxB1 LYS 127 HD2 -0.02 0.05 -0.12 -0.04 1.69 1.55 3krxB1 LYS 127 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 3krxB1 LYS 127 HE2 -0.00 -0.07 -0.04 -0.04 2.99 2.84 3krxB1 LYS 127 HE3 -0.01 -0.01 -0.11 -0.04 2.99 2.82 3krxB1 THR 128 H -0.06 0.21 -0.08 -0.55 8.28 7.80 3krxB1 THR 128 HA -0.05 0.11 0.48 -0.75 4.39 4.19 3krxB1 THR 128 HB -0.02 -0.12 0.18 -0.04 4.32 4.31 3krxB1 THR 128 HG23 -0.04 0.03 0.08 -0.04 1.22 1.25 3krxB1 ARG 129 H -0.02 0.13 0.12 -0.55 8.46 8.14 3krxB1 ARG 129 HA -0.01 0.18 0.48 -0.75 4.34 4.24 3krxB1 ARG 129 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.89 3krxB1 ARG 129 HB3 -0.00 0.04 0.12 -0.04 1.80 1.91 3krxB1 ARG 129 HG2 -0.00 0.06 0.01 -0.04 1.67 1.70 3krxB1 ARG 129 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.65 3krxB1 ARG 129 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 3krxB1 ARG 129 HD3 -0.00 0.02 0.03 -0.04 3.22 3.23 3krxB1 GLU 130 H -0.01 -0.13 -0.38 -0.55 8.60 7.52 3krxB1 GLU 130 HA -0.01 0.26 0.83 -0.75 4.29 4.61 3krxB1 GLU 130 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 3krxB1 GLU 130 HB3 -0.01 -0.19 0.15 -0.04 1.99 1.89 3krxB1 GLU 130 HG2 -0.01 -0.02 -0.15 -0.04 2.34 2.13 3krxB1 GLU 130 HG3 -0.01 0.07 0.04 -0.04 2.34 2.40 3krxB1 GLY 131 H -0.02 -0.03 0.02 -0.55 8.43 7.86 3krxB1 GLY 131 HA2 -0.00 0.11 0.39 -0.51 4.01 3.99 3krxB1 GLY 131 HA3 0.00 0.14 0.26 -0.51 4.01 3.90 3krxB1 ASN 132 H -0.01 0.03 0.07 -0.55 8.53 8.08 3krxB1 ASN 132 HA -0.02 0.09 0.52 -0.75 4.76 4.60 3krxB1 ASN 132 HB2 -0.01 -0.11 0.10 -0.04 2.88 2.81 3krxB1 ASN 132 HB3 -0.01 0.11 -0.10 -0.04 2.79 2.75 3krxB1 ASN 132 HD21 -0.01 0.05 0.00 -0.04 7.03 7.03 3krxB1 ASN 132 HD22 -0.01 -0.06 0.03 -0.04 7.74 7.66 3krxB1 VAL 133 H -0.06 0.13 0.18 -0.55 8.24 7.95 3krxB1 VAL 133 HA -0.10 0.22 0.65 -0.75 4.13 4.15 3krxB1 VAL 133 HB -0.10 -0.02 0.09 -0.04 2.12 2.04 3krxB1 VAL 133 HG13 -0.10 -0.00 -0.26 -0.04 0.97 0.57 3krxB1 VAL 133 HG23 -0.41 0.02 -0.00 -0.04 0.95 0.51 3krxB1 ARG 134 H 0.00 0.30 0.23 -0.55 8.46 8.44 3krxB1 ARG 134 HA 0.05 0.20 0.89 -0.75 4.34 4.72 3krxB1 ARG 134 HB2 -0.01 -0.02 -0.03 -0.04 1.90 1.79 3krxB1 ARG 134 HB3 -0.01 0.08 0.01 -0.04 1.80 1.83 3krxB1 ARG 134 HG2 -0.00 0.06 -0.18 -0.04 1.67 1.51 3krxB1 ARG 134 HG3 -0.01 0.00 -0.59 -0.04 1.67 1.04 3krxB1 ARG 134 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.06 3krxB1 ARG 134 HD3 -0.01 0.05 -0.04 -0.04 3.22 3.18 3krxB1 VAL 135 H -0.06 0.17 0.13 -0.55 8.24 7.92 3krxB1 VAL 135 HA -0.52 0.08 0.62 -0.75 4.13 3.56 3krxB1 VAL 135 HB -0.15 0.03 0.08 -0.04 2.12 2.04 3krxB1 VAL 135 HG13 -0.31 -0.02 -0.16 -0.04 0.97 0.45 3krxB1 VAL 135 HG23 -0.36 0.00 -0.02 -0.04 0.95 0.54 3krxB1 SER 136 H -0.12 0.63 0.44 -0.55 8.46 8.85 3krxB1 SER 136 HA -0.02 0.18 0.89 -0.75 4.49 4.78 3krxB1 SER 136 HB2 0.09 -0.00 0.07 -0.04 3.95 4.07 3krxB1 SER 136 HB3 0.10 -0.05 -0.02 -0.04 3.93 3.92 3krxB1 ARG 137 H -0.13 0.20 0.21 -0.55 8.46 8.19 3krxB1 ARG 137 HA -0.07 0.09 0.30 -0.75 4.34 3.90 3krxB1 ARG 137 HB2 -0.05 0.09 -0.22 -0.04 1.90 1.67 3krxB1 ARG 137 HB3 -0.10 -0.13 -0.07 -0.04 1.80 1.46 3krxB1 ARG 137 HG2 -0.06 0.10 0.03 -0.04 1.67 1.70 3krxB1 ARG 137 HG3 -0.08 0.04 0.09 -0.04 1.67 1.67 3krxB1 ARG 137 HD2 -0.02 0.02 0.08 -0.04 3.22 3.26 3krxB1 ARG 137 HD3 -0.04 -0.05 0.20 -0.04 3.22 3.29 3krxB1 GLU 138 H -0.09 0.27 0.15 -0.55 8.60 8.38 3krxB1 GLU 138 HA -0.15 0.10 0.76 -0.75 4.29 4.24 3krxB1 GLU 138 HB2 -0.08 0.05 0.07 -0.04 2.09 2.09 3krxB1 GLU 138 HB3 -0.09 -0.00 -0.11 -0.04 1.99 1.74 3krxB1 GLU 138 HG2 -0.10 -0.03 -0.07 -0.04 2.34 2.10 3krxB1 GLU 138 HG3 -0.10 -0.03 -0.18 -0.04 2.34 1.99 3krxB1 LEU 139 H -0.26 0.22 -0.08 -0.55 8.37 7.70 3krxB1 LEU 139 HA -0.33 0.31 0.92 -0.75 4.35 4.50 3krxB1 LEU 139 HB2 -0.88 -0.16 0.21 -0.04 1.64 0.76 3krxB1 LEU 139 HB3 -2.02 0.02 -0.04 -0.04 1.64 -0.44 3krxB1 LEU 139 HG -0.41 0.05 -0.25 -0.04 1.64 0.99 3krxB1 LEU 139 HD13 -0.86 -0.04 -0.17 -0.04 0.93 -0.17 3krxB1 LEU 139 HD23 -0.23 0.06 -0.18 -0.04 0.89 0.50 3krxB1 ALA 140 H -0.08 0.27 -0.02 -0.55 8.40 8.02 3krxB1 ALA 140 HA 0.00 0.16 0.78 -0.75 4.34 4.53 3krxB1 ALA 140 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 3krxB1 GLY 141 H 0.12 0.28 0.11 -0.55 8.43 8.40 3krxB1 GLY 141 HA2 0.09 0.06 0.37 -0.51 4.01 4.02 3krxB1 GLY 141 HA3 0.26 0.03 0.27 -0.51 4.01 4.06 3krxB1 HIS 142 H 0.20 0.14 0.07 -0.55 8.41 8.27 3krxB1 HIS 142 HA 0.05 0.03 0.36 -0.75 4.63 4.31 3krxB1 HIS 142 HB2 0.08 0.14 0.08 -0.04 3.26 3.52 3krxB1 HIS 142 HB3 0.02 -0.10 -0.02 -0.04 3.20 3.06 3krxB1 HIS 142 HD2 0.30 0.03 -0.15 -0.04 6.97 7.11 3krxB1 HIS 142 HE1 0.01 0.01 -0.47 -0.04 7.75 7.25 3krxB1 THR 143 H 0.09 0.12 0.11 -0.55 8.28 8.04 3krxB1 THR 143 HA 0.04 0.23 0.80 -0.75 4.39 4.71 3krxB1 THR 143 HB 0.01 0.00 0.21 -0.04 4.32 4.51 3krxB1 THR 143 HG23 0.02 0.03 -0.01 -0.04 1.22 1.22 3krxB1 GLY 144 H 0.05 0.31 -0.41 -0.55 8.43 7.84 3krxB1 GLY 144 HA2 -0.04 0.18 0.43 -0.51 4.01 4.06 3krxB1 GLY 144 HA3 -0.14 -0.08 0.11 -0.51 4.01 3.38 3krxB1 TYR 145 H -0.11 0.16 0.10 -0.55 8.29 7.88 3krxB1 TYR 145 HA -0.04 0.12 0.35 -0.75 4.56 4.24 3krxB1 TYR 145 HB2 -0.05 0.07 -0.18 -0.04 3.06 2.85 3krxB1 TYR 145 HB3 -0.07 0.03 0.06 -0.04 2.98 2.96 3krxB1 TYR 145 HD2 -0.06 0.07 -0.28 -0.04 7.15 6.84 3krxB1 TYR 145 HE2 -0.04 0.10 -0.01 -0.04 6.85 6.86 3krxB1 LEU 146 H 0.08 0.37 0.23 -0.55 8.37 8.50 3krxB1 LEU 146 HA -0.10 0.15 0.71 -0.75 4.35 4.36 3krxB1 LEU 146 HB2 0.01 -0.05 -0.04 -0.04 1.64 1.52 3krxB1 LEU 146 HB3 0.03 -0.09 -0.16 -0.04 1.64 1.38 3krxB1 LEU 146 HG -0.03 0.08 -0.16 -0.04 1.64 1.50 3krxB1 LEU 146 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 3krxB1 LEU 146 HD23 -0.03 0.00 -0.33 -0.04 0.89 0.48 3krxB1 SER 147 H -0.02 0.55 0.30 -0.55 8.46 8.74 3krxB1 SER 147 HA 0.13 0.12 0.69 -0.75 4.49 4.68 3krxB1 SER 147 HB2 0.12 0.15 0.10 -0.04 3.95 4.28 3krxB1 SER 147 HB3 0.24 -0.06 -0.07 -0.04 3.93 4.00 3krxB1 CYS 148 H -0.01 0.27 0.18 -0.55 8.50 8.39 3krxB1 CYS 148 HA 0.00 0.10 0.54 -0.75 4.58 4.47 3krxB1 CYS 148 HB2 0.02 0.37 -0.05 -0.04 2.97 3.27 3krxB1 CYS 148 HB3 0.00 -0.16 -0.16 -0.04 2.97 2.61 3krxB1 CYS 149 H -0.05 0.36 0.18 -0.55 8.50 8.45 3krxB1 CYS 149 HA -0.08 0.22 0.63 -0.75 4.58 4.60 3krxB1 CYS 149 HB2 -0.15 0.04 -0.08 -0.04 2.97 2.74 3krxB1 CYS 149 HB3 -0.06 0.03 -0.14 -0.04 2.97 2.76 3krxB1 ARG 150 H -0.13 0.60 0.32 -0.55 8.46 8.69 3krxB1 ARG 150 HA -0.03 0.12 0.84 -0.75 4.34 4.51 3krxB1 ARG 150 HB2 -0.04 -0.05 -0.02 -0.04 1.90 1.75 3krxB1 ARG 150 HB3 0.06 0.12 0.02 -0.04 1.80 1.96 3krxB1 ARG 150 HG2 -0.06 -0.02 -0.49 -0.04 1.67 1.06 3krxB1 ARG 150 HG3 0.02 -0.05 -0.08 -0.04 1.67 1.51 3krxB1 ARG 150 HD2 0.09 0.01 0.12 -0.04 3.22 3.39 3krxB1 ARG 150 HD3 -0.16 0.02 0.21 -0.04 3.22 3.24 3krxB1 PHE 151 H 0.30 0.18 0.14 -0.55 8.34 8.41 3krxB1 PHE 151 HA 0.04 0.11 0.82 -0.75 4.62 4.84 3krxB1 PHE 151 HB2 0.11 0.01 0.09 -0.04 3.15 3.32 3krxB1 PHE 151 HB3 0.07 0.06 -0.08 -0.04 3.06 3.07 3krxB1 PHE 151 HD2 0.07 0.22 -0.19 -0.04 7.28 7.34 3krxB1 PHE 151 HE2 0.01 0.06 -0.29 -0.04 7.38 7.11 3krxB1 PHE 151 HZ 0.04 0.03 -0.34 -0.04 7.32 7.01 3krxB1 LEU 152 H 0.17 0.35 0.18 -0.55 8.37 8.52 3krxB1 LEU 152 HA 0.11 0.19 0.83 -0.75 4.35 4.73 3krxB1 LEU 152 HB2 0.09 -0.12 0.10 -0.04 1.64 1.68 3krxB1 LEU 152 HB3 0.08 0.03 -0.00 -0.04 1.64 1.71 3krxB1 LEU 152 HG 0.04 -0.05 -0.17 -0.04 1.64 1.42 3krxB1 LEU 152 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 3krxB1 LEU 152 HD23 0.06 0.03 -0.01 -0.04 0.89 0.93 3krxB1 ASP 153 H 0.15 0.18 0.24 -0.55 8.40 8.42 3krxB1 ASP 153 HA 0.08 0.18 0.53 -0.75 4.63 4.67 3krxB1 ASP 153 HB2 0.05 -0.04 0.21 -0.04 2.71 2.90 3krxB1 ASP 153 HB3 0.07 0.17 -0.06 -0.04 2.70 2.84 3krxB1 ASP 154 H 0.04 0.20 0.16 -0.55 8.40 8.24 3krxB1 ASP 154 HA -0.10 0.05 0.39 -0.75 4.63 4.21 3krxB1 ASP 154 HB2 0.02 0.00 0.15 -0.04 2.71 2.85 3krxB1 ASP 154 HB3 -0.05 0.08 -0.04 -0.04 2.70 2.65 3krxB1 ASN 155 H 0.04 0.05 -0.20 -0.55 8.53 7.87 3krxB1 ASN 155 HA -0.01 0.22 0.63 -0.75 4.76 4.85 3krxB1 ASN 155 HB2 0.02 0.01 0.03 -0.04 2.88 2.89 3krxB1 ASN 155 HB3 0.03 0.05 0.03 -0.04 2.79 2.87 3krxB1 ASN 155 HD21 0.02 -0.04 0.07 -0.04 7.03 7.04 3krxB1 ASN 155 HD22 0.03 0.08 0.06 -0.04 7.74 7.87 3krxB1 GLN 156 H 0.13 0.31 -0.28 -0.55 8.47 8.09 3krxB1 GLN 156 HA 0.10 0.30 0.89 -0.75 4.36 4.90 3krxB1 GLN 156 HB2 0.09 -0.22 0.09 -0.04 2.15 2.07 3krxB1 GLN 156 HB3 0.08 0.09 0.04 -0.04 2.02 2.19 3krxB1 GLN 156 HG2 0.07 0.18 0.07 -0.04 2.40 2.68 3krxB1 GLN 156 HG3 0.06 -0.13 -0.22 -0.04 2.39 2.06 3krxB1 GLN 156 HE21 0.05 0.05 -0.05 -0.04 6.97 6.98 3krxB1 GLN 156 HE22 0.05 -0.06 -0.06 -0.04 7.69 7.58 3krxB1 ILE 157 H 0.13 0.40 0.24 -0.55 8.25 8.47 3krxB1 ILE 157 HA -0.08 0.12 0.79 -0.75 4.18 4.25 3krxB1 ILE 157 HB -0.32 0.01 -0.29 -0.04 1.89 1.25 3krxB1 ILE 157 HG12 -0.31 0.06 -0.16 -0.04 1.49 1.03 3krxB1 ILE 157 HG13 -0.84 -0.01 -0.37 -0.04 1.21 -0.05 3krxB1 ILE 157 HG23 -0.11 -0.01 -0.27 -0.04 0.93 0.50 3krxB1 ILE 157 HD13 -0.80 -0.01 -0.31 -0.04 0.88 -0.28 3krxB1 VAL 158 H -0.10 0.71 0.32 -0.55 8.24 8.63 3krxB1 VAL 158 HA 0.05 0.25 1.09 -0.75 4.13 4.77 3krxB1 VAL 158 HB -0.26 -0.03 0.07 -0.04 2.12 1.86 3krxB1 VAL 158 HG13 -0.72 0.00 -0.21 -0.04 0.97 0.01 3krxB1 VAL 158 HG23 -0.15 -0.01 -0.16 -0.04 0.95 0.59 3krxB1 THR 159 H 0.19 0.64 0.34 -0.55 8.28 8.90 3krxB1 THR 159 HA 0.01 0.23 1.14 -0.75 4.39 5.01 3krxB1 THR 159 HB 0.11 0.06 0.06 -0.04 4.32 4.51 3krxB1 THR 159 HG23 0.03 -0.01 -0.28 -0.04 1.22 0.92 3krxB1 SER 160 H -0.03 0.66 0.33 -0.55 8.46 8.88 3krxB1 SER 160 HA -0.04 0.19 0.94 -0.75 4.49 4.82 3krxB1 SER 160 HB2 -0.01 0.01 -0.12 -0.04 3.95 3.79 3krxB1 SER 160 HB3 -0.01 -0.01 -0.20 -0.04 3.93 3.68 3krxB1 SER 161 H -0.15 0.46 0.28 -0.55 8.46 8.50 3krxB1 SER 161 HA -0.29 0.24 1.05 -0.75 4.49 4.74 3krxB1 SER 161 HB2 -1.02 0.06 -0.28 -0.04 3.95 2.67 3krxB1 SER 161 HB3 -0.57 0.06 -0.08 -0.04 3.93 3.30 3krxB1 GLY 162 H -0.79 0.67 0.14 -0.55 8.43 7.91 3krxB1 GLY 162 HA2 -0.48 0.07 0.68 -0.51 4.01 3.77 3krxB1 GLY 162 HA3 -1.40 0.05 0.40 -0.51 4.01 2.54 3krxB1 ASP 163 H -0.22 0.06 -0.40 -0.55 8.40 7.29 3krxB1 ASP 163 HA -0.07 0.24 0.56 -0.75 4.63 4.60 3krxB1 ASP 163 HB2 0.02 0.10 0.02 -0.04 2.71 2.81 3krxB1 ASP 163 HB3 -0.00 -0.04 -0.33 -0.04 2.70 2.28 3krxB1 THR 164 H -0.10 0.06 -0.62 -0.55 8.28 7.06 3krxB1 THR 164 HA 0.01 0.00 0.21 -0.75 4.39 3.86 3krxB1 THR 164 HB 0.07 0.02 -0.14 -0.04 4.32 4.23 3krxB1 THR 164 HG23 -0.00 -0.05 -0.59 -0.04 1.22 0.54 3krxB1 THR 165 H 0.01 0.01 -0.24 -0.55 8.28 7.52 3krxB1 THR 165 HA 0.06 0.24 0.89 -0.75 4.39 4.84 3krxB1 THR 165 HB 0.01 0.03 -0.02 -0.04 4.32 4.29 3krxB1 THR 165 HG23 0.03 0.05 -0.28 -0.04 1.22 0.98 3krxB1 CYS 166 H -0.05 0.39 0.22 -0.55 8.50 8.51 3krxB1 CYS 166 HA 0.08 0.20 0.89 -0.75 4.58 4.99 3krxB1 CYS 166 HB2 -0.31 -0.01 0.02 -0.04 2.97 2.64 3krxB1 CYS 166 HB3 -0.16 0.01 0.06 -0.04 2.97 2.84 3krxB1 ALA 167 H 0.05 0.50 0.25 -0.55 8.40 8.65 3krxB1 ALA 167 HA -0.01 0.12 0.68 -0.75 4.34 4.38 3krxB1 ALA 167 HB3 -0.48 0.03 -0.14 -0.04 1.41 0.78 3krxB1 LEU 168 H -0.10 0.57 0.24 -0.55 8.37 8.54 3krxB1 LEU 168 HA -0.02 0.14 1.00 -0.75 4.35 4.73 3krxB1 LEU 168 HB2 0.17 -0.01 0.01 -0.04 1.64 1.77 3krxB1 LEU 168 HB3 0.07 -0.02 0.17 -0.04 1.64 1.81 3krxB1 LEU 168 HG 0.01 -0.06 -0.27 -0.04 1.64 1.28 3krxB1 LEU 168 HD13 0.06 0.00 -0.02 -0.04 0.93 0.92 3krxB1 LEU 168 HD23 0.10 0.01 -0.09 -0.04 0.89 0.87 3krxB1 TRP 169 H 0.22 0.82 0.45 -0.55 7.97 8.92 3krxB1 TRP 169 HA -0.04 0.23 0.85 -0.75 4.62 4.91 3krxB1 TRP 169 HB2 -0.06 -0.12 0.03 -0.04 3.23 3.04 3krxB1 TRP 169 HB3 -0.05 0.05 -0.13 -0.04 3.23 3.06 3krxB1 TRP 169 HD1 -0.07 0.10 -0.15 -0.04 7.22 7.06 3krxB1 TRP 169 HE1 0.05 -0.07 -0.12 -0.04 10.20 10.02 3krxB1 TRP 169 HE3 -0.05 0.09 -0.48 -0.04 7.59 7.11 3krxB1 TRP 169 HZ2 -0.18 -0.08 -0.20 -0.04 7.44 6.94 3krxB1 TRP 169 HZ3 -0.07 0.22 -0.28 -0.04 7.13 6.96 3krxB1 TRP 169 HH2 -0.15 -0.05 -0.48 -0.04 7.19 6.47 3krxB1 ASP 170 H 0.18 0.60 0.24 -0.55 8.40 8.88 3krxB1 ASP 170 HA 0.09 0.25 0.93 -0.75 4.63 5.15 3krxB1 ASP 170 HB2 0.04 0.06 0.09 -0.04 2.71 2.87 3krxB1 ASP 170 HB3 0.06 -0.03 0.20 -0.04 2.70 2.89 3krxB1 ILE 171 H 0.07 0.63 0.04 -0.55 8.25 8.44 3krxB1 ILE 171 HA 0.03 0.06 -0.02 -0.75 4.18 3.50 3krxB1 ILE 171 HB -0.01 -0.05 0.03 -0.04 1.89 1.82 3krxB1 ILE 171 HG12 -0.03 -0.00 -0.22 -0.04 1.49 1.19 3krxB1 ILE 171 HG13 0.06 -0.06 -0.45 -0.04 1.21 0.72 3krxB1 ILE 171 HG23 -0.08 0.02 -0.18 -0.04 0.93 0.66 3krxB1 ILE 171 HD13 0.09 0.09 -0.21 -0.04 0.88 0.80 3krxB1 GLU 172 H 0.02 0.05 -0.12 -0.55 8.60 8.00 3krxB1 GLU 172 HA 0.00 0.12 0.45 -0.75 4.29 4.11 3krxB1 GLU 172 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 3krxB1 GLU 172 HB3 0.02 -0.10 0.13 -0.04 1.99 1.99 3krxB1 GLU 172 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 3krxB1 GLU 172 HG3 0.01 0.07 -0.24 -0.04 2.34 2.15 3krxB1 THR 173 H 0.03 0.01 -0.03 -0.55 8.28 7.75 3krxB1 THR 173 HA 0.02 0.11 0.44 -0.75 4.39 4.21 3krxB1 THR 173 HB 0.03 0.04 0.02 -0.04 4.32 4.37 3krxB1 THR 173 HG23 0.02 -0.01 0.03 -0.04 1.22 1.21 3krxB1 GLY 174 H 0.07 0.38 -0.26 -0.55 8.43 8.07 3krxB1 GLY 174 HA2 0.10 -0.05 0.18 -0.51 4.01 3.73 3krxB1 GLY 174 HA3 0.05 0.10 0.36 -0.51 4.01 4.01 3krxB1 GLN 175 H 0.13 0.04 -0.06 -0.55 8.47 8.04 3krxB1 GLN 175 HA 0.15 0.27 0.81 -0.75 4.36 4.83 3krxB1 GLN 175 HB2 0.02 -0.07 -0.11 -0.04 2.15 1.95 3krxB1 GLN 175 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 3krxB1 GLN 175 HG2 0.05 0.04 -0.38 -0.04 2.40 2.06 3krxB1 GLN 175 HG3 0.01 -0.02 -0.08 -0.04 2.39 2.26 3krxB1 GLN 175 HE21 0.06 -0.04 -0.00 -0.04 6.97 6.95 3krxB1 GLN 175 HE22 0.10 0.21 -0.68 -0.04 7.69 7.27 3krxB1 GLN 176 H -0.16 0.21 0.06 -0.55 8.47 8.04 3krxB1 GLN 176 HA -0.52 0.16 0.85 -0.75 4.36 4.10 3krxB1 GLN 176 HB2 -0.38 -0.00 0.07 -0.04 2.15 1.79 3krxB1 GLN 176 HB3 -0.52 0.07 -0.15 -0.04 2.02 1.38 3krxB1 GLN 176 HG2 -1.74 -0.01 -0.21 -0.04 2.40 0.40 3krxB1 GLN 176 HG3 -1.43 -0.01 -0.26 -0.04 2.39 0.64 3krxB1 GLN 176 HE21 -0.25 0.02 -0.09 -0.04 6.97 6.60 3krxB1 GLN 176 HE22 -0.28 0.01 -0.03 -0.04 7.69 7.34 3krxB1 THR 177 H -0.16 0.26 0.20 -0.55 8.28 8.03 3krxB1 THR 177 HA -0.09 0.04 0.50 -0.75 4.39 4.08 3krxB1 THR 177 HB -0.06 -0.00 0.05 -0.04 4.32 4.26 3krxB1 THR 177 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.08 3krxB1 THR 178 H -0.22 0.27 0.12 -0.55 8.28 7.90 3krxB1 THR 178 HA -0.27 0.24 0.86 -0.75 4.39 4.46 3krxB1 THR 178 HB -0.23 -0.15 -0.00 -0.04 4.32 3.90 3krxB1 THR 178 HG23 -0.63 0.05 -0.07 -0.04 1.22 0.52 3krxB1 THR 179 H -0.45 0.31 0.19 -0.55 8.28 7.78 3krxB1 THR 179 HA -0.39 0.15 0.96 -0.75 4.39 4.35 3krxB1 THR 179 HB -0.24 0.02 0.02 -0.04 4.32 4.07 3krxB1 THR 179 HG23 -0.18 -0.00 -0.03 -0.04 1.22 0.97 3krxB1 PHE 180 H -0.15 0.55 0.08 -0.55 8.34 8.27 3krxB1 PHE 180 HA -0.32 0.27 0.79 -0.75 4.62 4.61 3krxB1 PHE 180 HB2 -0.78 -0.15 0.03 -0.04 3.15 2.21 3krxB1 PHE 180 HB3 -2.38 0.01 -0.11 -0.04 3.06 0.55 3krxB1 PHE 180 HD2 -0.15 -0.01 -0.50 -0.04 7.28 6.58 3krxB1 PHE 180 HE2 0.03 -0.07 -0.29 -0.04 7.38 7.01 3krxB1 PHE 180 HZ 0.11 0.15 -0.13 -0.04 7.32 7.40 3krxB1 THR 181 H -0.04 0.25 -0.00 -0.55 8.28 7.94 3krxB1 THR 181 HA 0.05 0.11 0.72 -0.75 4.39 4.51 3krxB1 THR 181 HB 0.05 0.03 0.02 -0.04 4.32 4.38 3krxB1 THR 181 HG23 0.04 0.02 -0.02 -0.04 1.22 1.23 3krxB1 GLY 182 H 0.17 0.28 0.13 -0.55 8.43 8.46 3krxB1 GLY 182 HA2 0.12 0.04 0.29 -0.51 4.01 3.95 3krxB1 GLY 182 HA3 0.29 0.07 0.42 -0.51 4.01 4.28 3krxB1 HIS 183 H 0.27 0.15 0.08 -0.55 8.41 8.37 3krxB1 HIS 183 HA 0.10 0.02 0.49 -0.75 4.63 4.49 3krxB1 HIS 183 HB2 0.15 0.18 0.09 -0.04 3.26 3.64 3krxB1 HIS 183 HB3 0.09 -0.04 -0.02 -0.04 3.20 3.20 3krxB1 HIS 183 HD2 0.29 0.02 -0.16 -0.04 6.97 7.08 3krxB1 HIS 183 HE1 0.04 0.03 -0.46 -0.04 7.75 7.32 3krxB1 THR 184 H 0.17 0.07 0.15 -0.55 8.28 8.12 3krxB1 THR 184 HA 0.08 0.23 0.74 -0.75 4.39 4.68 3krxB1 THR 184 HB 0.05 0.01 0.15 -0.04 4.32 4.49 3krxB1 THR 184 HG23 0.05 0.04 -0.03 -0.04 1.22 1.24 3krxB1 GLY 185 H 0.09 0.05 -0.13 -0.55 8.43 7.89 3krxB1 GLY 185 HA2 0.02 0.25 0.55 -0.51 4.01 4.32 3krxB1 GLY 185 HA3 0.02 -0.04 0.18 -0.51 4.01 3.66 3krxB1 ASP 186 H 0.01 0.16 0.11 -0.55 8.40 8.14 3krxB1 ASP 186 HA -0.06 0.03 0.38 -0.75 4.63 4.22 3krxB1 ASP 186 HB2 0.06 -0.07 0.14 -0.04 2.71 2.79 3krxB1 ASP 186 HB3 0.01 0.10 0.09 -0.04 2.70 2.85 3krxB1 VAL 187 H -0.07 0.19 0.32 -0.55 8.24 8.13 3krxB1 VAL 187 HA -0.12 0.05 0.76 -0.75 4.13 4.07 3krxB1 VAL 187 HB -0.03 -0.03 0.06 -0.04 2.12 2.08 3krxB1 VAL 187 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 3krxB1 VAL 187 HG23 0.09 -0.04 -0.16 -0.04 0.95 0.80 3krxB1 MET 188 H -0.02 0.61 0.41 -0.55 8.47 8.92 3krxB1 MET 188 HA 0.07 0.14 0.83 -0.75 4.52 4.81 3krxB1 MET 188 HB2 -0.01 0.11 -0.02 -0.04 2.15 2.19 3krxB1 MET 188 HB3 0.02 0.09 -0.01 -0.04 2.03 2.09 3krxB1 MET 188 HG2 0.01 -0.02 -0.41 -0.04 2.63 2.16 3krxB1 MET 188 HG3 0.01 -0.01 -0.23 -0.04 2.56 2.29 3krxB1 MET 188 HE3 0.02 0.01 -0.02 -0.04 2.10 2.07 3krxB1 SER 189 H 0.02 0.22 0.25 -0.55 8.46 8.40 3krxB1 SER 189 HA 0.03 0.18 0.64 -0.75 4.49 4.59 3krxB1 SER 189 HB2 0.03 0.32 -0.15 -0.04 3.95 4.11 3krxB1 SER 189 HB3 0.03 -0.18 -0.15 -0.04 3.93 3.60 3krxB1 LEU 190 H 0.05 0.32 0.20 -0.55 8.37 8.39 3krxB1 LEU 190 HA 0.13 0.16 0.56 -0.75 4.35 4.44 3krxB1 LEU 190 HB2 0.19 0.10 0.05 -0.04 1.64 1.94 3krxB1 LEU 190 HB3 0.13 -0.00 -0.06 -0.04 1.64 1.67 3krxB1 LEU 190 HG -0.01 -0.07 -0.19 -0.04 1.64 1.33 3krxB1 LEU 190 HD13 -0.08 -0.00 -0.34 -0.04 0.93 0.46 3krxB1 LEU 190 HD23 -0.15 0.01 -0.40 -0.04 0.89 0.31 3krxB1 SER 191 H 0.22 0.55 0.17 -0.55 8.46 8.86 3krxB1 SER 191 HA 0.16 0.12 0.64 -0.75 4.49 4.67 3krxB1 SER 191 HB2 0.13 0.22 -0.26 -0.04 3.95 3.99 3krxB1 SER 191 HB3 0.14 -0.13 -0.09 -0.04 3.93 3.81 3krxB1 LEU 192 H 0.19 0.16 0.14 -0.55 8.37 8.31 3krxB1 LEU 192 HA 0.27 0.08 0.77 -0.75 4.35 4.72 3krxB1 LEU 192 HB2 0.13 -0.02 0.12 -0.04 1.64 1.82 3krxB1 LEU 192 HB3 0.09 0.20 0.07 -0.04 1.64 1.97 3krxB1 LEU 192 HG 0.04 -0.11 -0.05 -0.04 1.64 1.48 3krxB1 LEU 192 HD13 0.08 -0.01 -0.10 -0.04 0.93 0.85 3krxB1 LEU 192 HD23 0.02 0.00 -0.01 -0.04 0.89 0.87 3krxB1 ALA 193 H 0.06 0.42 0.22 -0.55 8.40 8.55 3krxB1 ALA 193 HA -0.99 0.14 0.64 -0.75 4.34 3.38 3krxB1 ALA 193 HB3 -0.43 -0.03 0.07 -0.04 1.41 0.98 3krxB1 PRO 194 HA -0.01 0.12 0.47 -0.51 4.44 4.51 3krxB1 PRO 194 HB2 -0.03 0.04 -0.01 -0.04 2.28 2.25 3krxB1 PRO 194 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 3krxB1 PRO 194 HG2 -0.09 -0.02 0.01 -0.04 2.03 1.88 3krxB1 PRO 194 HG3 -0.04 0.31 0.03 -0.04 2.03 2.28 3krxB1 PRO 194 HD2 -0.46 0.00 0.21 -0.04 3.68 3.39 3krxB1 PRO 194 HD3 -0.13 0.19 0.11 -0.04 3.65 3.78 3krxB1 ASP 195 H -0.08 0.07 -0.17 -0.55 8.40 7.67 3krxB1 ASP 195 HA -0.00 0.19 0.63 -0.75 4.63 4.70 3krxB1 ASP 195 HB2 0.00 0.03 0.12 -0.04 2.71 2.82 3krxB1 ASP 195 HB3 -0.01 0.07 0.08 -0.04 2.70 2.80 3krxB1 THR 196 H -0.03 0.10 -0.42 -0.55 8.28 7.38 3krxB1 THR 196 HA 0.05 0.13 0.37 -0.75 4.39 4.19 3krxB1 THR 196 HB 0.07 -0.09 0.08 -0.04 4.32 4.34 3krxB1 THR 196 HG23 0.05 0.03 -0.23 -0.04 1.22 1.03 3krxB1 ARG 197 H 0.04 0.17 -0.57 -0.55 8.46 7.54 3krxB1 ARG 197 HA 0.09 0.05 0.40 -0.75 4.34 4.13 3krxB1 ARG 197 HB2 0.05 -0.03 -0.01 -0.04 1.90 1.87 3krxB1 ARG 197 HB3 0.06 -0.03 0.07 -0.04 1.80 1.86 3krxB1 ARG 197 HG2 0.05 0.05 0.03 -0.04 1.67 1.76 3krxB1 ARG 197 HG3 0.03 0.03 -0.01 -0.04 1.67 1.68 3krxB1 ARG 197 HD2 0.03 0.04 0.02 -0.04 3.22 3.26 3krxB1 ARG 197 HD3 0.04 -0.02 0.00 -0.04 3.22 3.20 3krxB1 LEU 198 H 0.06 -0.02 -0.24 -0.55 8.37 7.62 3krxB1 LEU 198 HA 0.14 0.22 1.01 -0.75 4.35 4.97 3krxB1 LEU 198 HB2 0.05 -0.08 0.03 -0.04 1.64 1.60 3krxB1 LEU 198 HB3 0.18 0.01 0.06 -0.04 1.64 1.84 3krxB1 LEU 198 HG 0.08 -0.07 -0.17 -0.04 1.64 1.44 3krxB1 LEU 198 HD13 0.11 0.01 -0.03 -0.04 0.93 0.97 3krxB1 LEU 198 HD23 0.08 0.02 -0.04 -0.04 0.89 0.91 3krxB1 PHE 199 H 0.04 0.48 0.31 -0.55 8.34 8.62 3krxB1 PHE 199 HA 0.35 0.02 0.36 -0.75 4.62 4.59 3krxB1 PHE 199 HB2 0.11 0.08 0.07 -0.04 3.15 3.37 3krxB1 PHE 199 HB3 0.06 0.11 0.02 -0.04 3.06 3.22 3krxB1 PHE 199 HD2 -0.02 0.14 -0.26 -0.04 7.28 7.10 3krxB1 PHE 199 HE2 -0.84 0.00 -0.24 -0.04 7.38 6.26 3krxB1 PHE 199 HZ -1.50 -0.02 -0.21 -0.04 7.32 5.55 3krxB1 VAL 200 H 0.30 0.42 0.23 -0.55 8.24 8.64 3krxB1 VAL 200 HA -0.22 0.28 1.02 -0.75 4.13 4.47 3krxB1 VAL 200 HB -0.75 0.03 -0.07 -0.04 2.12 1.29 3krxB1 VAL 200 HG13 -0.82 -0.02 -0.17 -0.04 0.97 -0.08 3krxB1 VAL 200 HG23 -0.46 0.00 -0.16 -0.04 0.95 0.28 3krxB1 SER 201 H -0.04 0.35 0.30 -0.55 8.46 8.52 3krxB1 SER 201 HA 0.17 0.21 0.88 -0.75 4.49 4.99 3krxB1 SER 201 HB2 0.35 0.04 0.07 -0.04 3.95 4.37 3krxB1 SER 201 HB3 0.51 0.01 -0.13 -0.04 3.93 4.28 3krxB1 GLY 202 H 0.07 0.66 0.32 -0.55 8.43 8.93 3krxB1 GLY 202 HA2 0.00 0.20 0.93 -0.51 4.01 4.63 3krxB1 GLY 202 HA3 -0.01 0.02 0.21 -0.51 4.01 3.73 3krxB1 ALA 203 H -0.11 0.25 0.28 -0.55 8.40 8.27 3krxB1 ALA 203 HA -0.13 0.24 1.06 -0.75 4.34 4.76 3krxB1 ALA 203 HB3 -0.52 0.00 -0.16 -0.04 1.41 0.69 3krxB1 CYS 204 H -0.06 0.71 0.13 -0.55 8.50 8.73 3krxB1 CYS 204 HA -0.01 0.02 0.70 -0.75 4.58 4.53 3krxB1 CYS 204 HB2 0.01 -0.11 0.16 -0.04 2.97 2.98 3krxB1 CYS 204 HB3 0.01 0.04 0.20 -0.04 2.97 3.18 3krxB1 ASP 205 H -0.04 0.05 -0.37 -0.55 8.40 7.49 3krxB1 ASP 205 HA 0.03 0.26 0.68 -0.75 4.63 4.84 3krxB1 ASP 205 HB2 0.06 0.11 0.05 -0.04 2.71 2.90 3krxB1 ASP 205 HB3 0.05 -0.01 -0.08 -0.04 2.70 2.62 3krxB1 ALA 206 H -0.00 0.12 -0.39 -0.55 8.40 7.59 3krxB1 ALA 206 HA 0.02 0.03 0.28 -0.75 4.34 3.92 3krxB1 ALA 206 HB3 0.08 0.05 -0.18 -0.04 1.41 1.31 3krxB1 SER 207 H 0.04 -0.00 -0.23 -0.55 8.46 7.71 3krxB1 SER 207 HA 0.08 0.30 0.87 -0.75 4.49 4.98 3krxB1 SER 207 HB2 0.06 0.03 -0.15 -0.04 3.95 3.85 3krxB1 SER 207 HB3 0.07 0.11 -0.28 -0.04 3.93 3.79 3krxB1 ALA 208 H 0.06 0.47 0.22 -0.55 8.40 8.60 3krxB1 ALA 208 HA 0.13 0.25 1.04 -0.75 4.34 5.00 3krxB1 ALA 208 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.34 3krxB1 LYS 209 H 0.02 0.41 0.26 -0.55 8.42 8.56 3krxB1 LYS 209 HA -0.22 0.31 1.06 -0.75 4.32 4.72 3krxB1 LYS 209 HB2 -0.44 -0.07 -0.05 -0.04 1.87 1.27 3krxB1 LYS 209 HB3 -1.30 0.06 -0.13 -0.04 1.79 0.37 3krxB1 LYS 209 HG2 -0.40 0.11 -0.11 -0.04 1.46 1.02 3krxB1 LYS 209 HG3 -0.18 -0.11 -0.60 -0.04 1.46 0.53 3krxB1 LYS 209 HD2 -1.04 -0.08 -0.27 -0.04 1.69 0.26 3krxB1 LYS 209 HD3 -0.79 0.04 -0.22 -0.04 1.68 0.67 3krxB1 LYS 209 HE2 -0.15 -0.06 -0.26 -0.04 2.99 2.49 3krxB1 LYS 209 HE3 -0.20 0.04 -0.54 -0.04 2.99 2.25 3krxB1 LEU 210 H -0.22 0.44 0.22 -0.55 8.37 8.26 3krxB1 LEU 210 HA -0.28 0.13 0.82 -0.75 4.35 4.27 3krxB1 LEU 210 HB2 0.06 -0.01 0.00 -0.04 1.64 1.66 3krxB1 LEU 210 HB3 -0.01 -0.07 0.19 -0.04 1.64 1.71 3krxB1 LEU 210 HG -0.02 0.02 -0.31 -0.04 1.64 1.29 3krxB1 LEU 210 HD13 0.13 0.01 -0.10 -0.04 0.93 0.93 3krxB1 LEU 210 HD23 0.13 0.00 -0.08 -0.04 0.89 0.90 3krxB1 TRP 211 H -0.32 0.69 0.35 -0.55 7.97 8.14 3krxB1 TRP 211 HA -0.14 0.21 0.88 -0.75 4.62 4.83 3krxB1 TRP 211 HB2 -1.40 0.01 -0.02 -0.04 3.23 1.77 3krxB1 TRP 211 HB3 -0.19 0.00 -0.17 -0.04 3.23 2.83 3krxB1 TRP 211 HD1 -1.13 0.11 -0.13 -0.04 7.22 6.03 3krxB1 TRP 211 HE1 -0.09 -0.06 -0.13 -0.04 10.20 9.87 3krxB1 TRP 211 HE3 0.22 -0.03 -0.49 -0.04 7.59 7.25 3krxB1 TRP 211 HZ2 -0.30 -0.07 -0.21 -0.04 7.44 6.81 3krxB1 TRP 211 HZ3 0.05 0.16 -0.16 -0.04 7.13 7.14 3krxB1 TRP 211 HH2 -0.07 -0.01 -0.67 -0.04 7.19 6.40 3krxB1 ASP 212 H 0.26 0.61 0.24 -0.55 8.40 8.97 3krxB1 ASP 212 HA 0.13 0.16 0.78 -0.75 4.63 4.94 3krxB1 ASP 212 HB2 0.10 0.13 0.13 -0.04 2.71 3.03 3krxB1 ASP 212 HB3 0.14 -0.16 0.25 -0.04 2.70 2.89 3krxB1 VAL 213 H 0.22 0.47 0.22 -0.55 8.24 8.61 3krxB1 VAL 213 HA 0.50 -0.04 0.02 -0.75 4.13 3.86 3krxB1 VAL 213 HB 0.19 0.05 0.12 -0.04 2.12 2.44 3krxB1 VAL 213 HG13 0.19 -0.01 -0.21 -0.04 0.97 0.90 3krxB1 VAL 213 HG23 0.37 0.05 -0.25 -0.04 0.95 1.08 3krxB1 ARG 214 H 0.15 0.10 -0.13 -0.55 8.46 8.03 3krxB1 ARG 214 HA 0.10 0.09 0.36 -0.75 4.34 4.13 3krxB1 ARG 214 HB2 0.07 -0.03 0.06 -0.04 1.90 1.96 3krxB1 ARG 214 HB3 0.06 0.03 0.02 -0.04 1.80 1.87 3krxB1 ARG 214 HG2 0.09 0.00 -0.02 -0.04 1.67 1.70 3krxB1 ARG 214 HG3 0.09 0.00 0.08 -0.04 1.67 1.80 3krxB1 ARG 214 HD2 0.06 -0.00 -0.00 -0.04 3.22 3.23 3krxB1 ARG 214 HD3 0.05 0.01 0.00 -0.04 3.22 3.24 3krxB1 GLU 215 H 0.11 0.02 -0.06 -0.55 8.60 8.13 3krxB1 GLU 215 HA 0.04 0.10 0.49 -0.75 4.29 4.16 3krxB1 GLU 215 HB2 0.08 -0.04 0.02 -0.04 2.09 2.12 3krxB1 GLU 215 HB3 0.04 0.03 0.04 -0.04 1.99 2.06 3krxB1 GLU 215 HG2 0.07 -0.09 0.04 -0.04 2.34 2.33 3krxB1 GLU 215 HG3 0.05 0.02 0.00 -0.04 2.34 2.37 3krxB1 GLY 216 H 0.19 0.69 -0.03 -0.55 8.43 8.73 3krxB1 GLY 216 HA2 0.04 -0.03 0.11 -0.51 4.01 3.63 3krxB1 GLY 216 HA3 -0.13 0.11 0.36 -0.51 4.01 3.84 3krxB1 MET 217 H 0.30 0.08 0.12 -0.55 8.47 8.43 3krxB1 MET 217 HA 0.34 0.17 0.59 -0.75 4.52 4.87 3krxB1 MET 217 HB2 0.08 0.02 0.02 -0.04 2.15 2.22 3krxB1 MET 217 HB3 0.08 0.18 -0.10 -0.04 2.03 2.15 3krxB1 MET 217 HG2 0.09 -0.13 -0.32 -0.04 2.63 2.23 3krxB1 MET 217 HG3 0.06 -0.02 -0.23 -0.04 2.56 2.32 3krxB1 MET 217 HE3 0.02 0.05 -0.14 -0.04 2.10 1.99 3krxB1 CYS 218 H 0.07 0.23 0.11 -0.55 8.50 8.36 3krxB1 CYS 218 HA -0.51 0.10 0.63 -0.75 4.58 4.05 3krxB1 CYS 218 HB2 -1.21 -0.01 -0.04 -0.04 2.97 1.68 3krxB1 CYS 218 HB3 -0.34 0.04 0.08 -0.04 2.97 2.71 3krxB1 ARG 219 H -0.24 0.48 0.36 -0.55 8.46 8.51 3krxB1 ARG 219 HA -0.09 0.13 0.59 -0.75 4.34 4.21 3krxB1 ARG 219 HB2 -0.07 -0.02 0.10 -0.04 1.90 1.87 3krxB1 ARG 219 HB3 -0.04 0.02 -0.03 -0.04 1.80 1.70 3krxB1 ARG 219 HG2 -0.01 0.04 -0.06 -0.04 1.67 1.59 3krxB1 ARG 219 HG3 -0.01 -0.02 -0.04 -0.04 1.67 1.56 3krxB1 ARG 219 HD2 0.03 -0.04 -0.10 -0.04 3.22 3.07 3krxB1 ARG 219 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17 3krxB1 GLN 220 H -0.25 0.19 0.21 -0.55 8.47 8.07 3krxB1 GLN 220 HA -0.29 0.26 0.88 -0.75 4.36 4.45 3krxB1 GLN 220 HB2 -0.04 -0.14 0.00 -0.04 2.15 1.93 3krxB1 GLN 220 HB3 -0.83 0.04 -0.08 -0.04 2.02 1.11 3krxB1 GLN 220 HG2 -0.23 0.10 0.01 -0.04 2.40 2.24 3krxB1 GLN 220 HG3 -0.12 0.09 -0.44 -0.04 2.39 1.89 3krxB1 GLN 220 HE21 0.14 0.45 0.12 -0.04 6.97 7.64 3krxB1 GLN 220 HE22 -0.03 0.02 0.04 -0.04 7.69 7.68 3krxB1 THR 221 H -0.47 0.32 0.13 -0.55 8.28 7.71 3krxB1 THR 221 HA -0.23 0.23 0.94 -0.75 4.39 4.58 3krxB1 THR 221 HB -0.20 0.02 0.05 -0.04 4.32 4.15 3krxB1 THR 221 HG23 -0.10 -0.01 -0.17 -0.04 1.22 0.90 3krxB1 PHE 222 H 0.09 0.60 0.19 -0.55 8.34 8.68 3krxB1 PHE 222 HA -0.11 0.23 0.86 -0.75 4.62 4.84 3krxB1 PHE 222 HB2 -0.60 -0.10 0.12 -0.04 3.15 2.53 3krxB1 PHE 222 HB3 -0.84 0.06 -0.07 -0.04 3.06 2.17 3krxB1 PHE 222 HD2 -0.02 0.09 -0.27 -0.04 7.28 7.03 3krxB1 PHE 222 HE2 0.01 0.00 -0.23 -0.04 7.38 7.12 3krxB1 PHE 222 HZ 0.09 -0.00 -0.16 -0.04 7.32 7.21 3krxB1 THR 223 H 0.01 0.20 0.11 -0.55 8.28 8.06 3krxB1 THR 223 HA 0.09 0.22 0.93 -0.75 4.39 4.87 3krxB1 THR 223 HB 0.06 -0.04 0.16 -0.04 4.32 4.46 3krxB1 THR 223 HG23 0.03 0.03 -0.07 -0.04 1.22 1.17 3krxB1 GLY 224 H 0.11 0.29 0.11 -0.55 8.43 8.39 3krxB1 GLY 224 HA2 0.06 0.03 0.34 -0.51 4.01 3.93 3krxB1 GLY 224 HA3 0.13 0.13 0.64 -0.51 4.01 4.40 3krxB1 HIS 225 H 0.24 0.15 0.00 -0.55 8.41 8.26 3krxB1 HIS 225 HA 0.07 0.06 0.48 -0.75 4.63 4.49 3krxB1 HIS 225 HB2 0.10 0.17 0.12 -0.04 3.26 3.60 3krxB1 HIS 225 HB3 0.06 -0.09 0.02 -0.04 3.20 3.15 3krxB1 HIS 225 HD2 0.27 0.05 -0.14 -0.04 6.97 7.11 3krxB1 HIS 225 HE1 0.03 0.32 -0.20 -0.04 7.75 7.87 3krxB1 GLU 226 H 0.15 0.08 0.14 -0.55 8.60 8.42 3krxB1 GLU 226 HA 0.07 0.23 0.72 -0.75 4.29 4.55 3krxB1 GLU 226 HB2 0.06 -0.04 0.06 -0.04 2.09 2.13 3krxB1 GLU 226 HB3 0.04 0.02 0.16 -0.04 1.99 2.18 3krxB1 GLU 226 HG2 0.03 0.06 -0.07 -0.04 2.34 2.33 3krxB1 GLU 226 HG3 0.03 0.00 0.01 -0.04 2.34 2.34 3krxB1 SER 227 H 0.12 0.12 -0.19 -0.55 8.46 7.97 3krxB1 SER 227 HA 0.04 0.23 0.51 -0.75 4.49 4.52 3krxB1 SER 227 HB2 0.04 0.23 -0.32 -0.04 3.95 3.86 3krxB1 SER 227 HB3 0.04 -0.28 -0.12 -0.04 3.93 3.54 3krxB1 ASP 228 H 0.01 0.18 0.14 -0.55 8.40 8.18 3krxB1 ASP 228 HA -0.01 0.01 0.37 -0.75 4.63 4.24 3krxB1 ASP 228 HB2 -0.01 -0.05 0.17 -0.04 2.71 2.78 3krxB1 ASP 228 HB3 -0.01 0.09 -0.03 -0.04 2.70 2.72 3krxB1 ILE 229 H -0.06 0.29 0.36 -0.55 8.25 8.29 3krxB1 ILE 229 HA -0.20 0.08 0.75 -0.75 4.18 4.06 3krxB1 ILE 229 HB -0.06 -0.11 0.23 -0.04 1.89 1.91 3krxB1 ILE 229 HG12 -0.47 -0.01 -0.08 -0.04 1.49 0.90 3krxB1 ILE 229 HG13 -0.09 0.01 0.02 -0.04 1.21 1.11 3krxB1 ILE 229 HG23 -0.05 -0.01 -0.14 -0.04 0.93 0.69 3krxB1 ILE 229 HD13 0.08 0.02 -0.30 -0.04 0.88 0.64 3krxB1 ASN 230 H -0.08 0.61 0.46 -0.55 8.53 8.97 3krxB1 ASN 230 HA -0.02 0.09 0.41 -0.75 4.76 4.49 3krxB1 ASN 230 HB2 -0.05 0.13 0.02 -0.04 2.88 2.94 3krxB1 ASN 230 HB3 -0.02 0.03 0.01 -0.04 2.79 2.77 3krxB1 ASN 230 HD21 -0.03 -0.12 -0.02 -0.04 7.03 6.82 3krxB1 ASN 230 HD22 -0.05 0.04 -0.13 -0.04 7.74 7.55 3krxB1 ALA 231 H -0.03 0.27 0.16 -0.55 8.40 8.25 3krxB1 ALA 231 HA 0.02 0.17 0.52 -0.75 4.34 4.29 3krxB1 ALA 231 HB3 0.01 0.04 -0.19 -0.04 1.41 1.23 3krxB1 ILE 232 H 0.05 0.37 0.15 -0.55 8.25 8.27 3krxB1 ILE 232 HA 0.09 0.26 0.91 -0.75 4.18 4.69 3krxB1 ILE 232 HB 0.02 -0.04 -0.54 -0.04 1.89 1.29 3krxB1 ILE 232 HG12 -0.07 -0.05 -0.19 -0.04 1.49 1.14 3krxB1 ILE 232 HG13 0.15 0.13 -0.05 -0.04 1.21 1.40 3krxB1 ILE 232 HG23 0.03 -0.00 -0.52 -0.04 0.93 0.40 3krxB1 ILE 232 HD13 -0.35 -0.02 -0.40 -0.04 0.88 0.06 3krxB1 CYS 233 H 0.17 0.60 0.25 -0.55 8.50 8.97 3krxB1 CYS 233 HA 0.18 0.11 0.74 -0.75 4.58 4.85 3krxB1 CYS 233 HB2 0.11 0.18 -0.39 -0.04 2.97 2.82 3krxB1 CYS 233 HB3 0.14 -0.13 -0.16 -0.04 2.97 2.78 3krxB1 PHE 234 H 0.36 0.19 0.14 -0.55 8.34 8.48 3krxB1 PHE 234 HA 0.31 0.05 0.72 -0.75 4.62 4.95 3krxB1 PHE 234 HB2 0.15 0.08 0.09 -0.04 3.15 3.43 3krxB1 PHE 234 HB3 0.14 0.10 -0.09 -0.04 3.06 3.16 3krxB1 PHE 234 HD2 0.15 0.08 -0.23 -0.04 7.28 7.24 3krxB1 PHE 234 HE2 0.11 -0.01 -0.16 -0.04 7.38 7.28 3krxB1 PHE 234 HZ 0.04 -0.02 -0.15 -0.04 7.32 7.15 3krxB1 PHE 235 H 0.47 0.61 0.42 -0.55 8.34 9.29 3krxB1 PHE 235 HA -0.60 0.17 0.69 -0.75 4.62 4.12 3krxB1 PHE 235 HB2 -0.19 0.02 -0.02 -0.04 3.15 2.92 3krxB1 PHE 235 HB3 -0.03 -0.21 0.17 -0.04 3.06 2.95 3krxB1 PHE 235 HD2 -0.55 -0.21 -0.09 -0.04 7.28 6.39 3krxB1 PHE 235 HE2 -0.11 0.09 -0.02 -0.04 7.38 7.30 3krxB1 PHE 235 HZ -0.08 0.01 -0.06 -0.04 7.32 7.15 3krxB1 PRO 236 HA -0.05 0.07 0.29 -0.51 4.44 4.24 3krxB1 PRO 236 HB2 -0.20 0.00 0.02 -0.04 2.28 2.07 3krxB1 PRO 236 HB3 -0.13 0.09 0.11 -0.04 2.02 2.05 3krxB1 PRO 236 HG2 -0.59 0.11 -0.26 -0.04 2.03 1.25 3krxB1 PRO 236 HG3 -0.26 0.13 0.01 -0.04 2.03 1.86 3krxB1 PRO 236 HD2 -2.01 0.03 0.21 -0.04 3.68 1.87 3krxB1 PRO 236 HD3 -0.57 0.19 0.23 -0.04 3.65 3.47 3krxB1 ASN 237 H 0.32 0.01 -0.32 -0.55 8.53 7.99 3krxB1 ASN 237 HA 0.06 0.21 0.80 -0.75 4.76 5.08 3krxB1 ASN 237 HB2 0.08 0.04 0.13 -0.04 2.88 3.09 3krxB1 ASN 237 HB3 0.16 0.05 0.06 -0.04 2.79 3.01 3krxB1 ASN 237 HD21 -0.03 -0.02 -0.05 -0.04 7.03 6.89 3krxB1 ASN 237 HD22 0.05 0.07 -0.01 -0.04 7.74 7.81 3krxB1 GLY 238 H 0.23 0.56 0.07 -0.55 8.43 8.75 3krxB1 GLY 238 HA2 0.10 0.05 0.36 -0.51 4.01 4.01 3krxB1 GLY 238 HA3 -0.07 0.05 0.31 -0.51 4.01 3.79 3krxB1 ASN 239 H 0.16 0.06 -0.13 -0.55 8.53 8.07 3krxB1 ASN 239 HA 0.16 0.22 0.90 -0.75 4.76 5.29 3krxB1 ASN 239 HB2 0.02 0.01 0.02 -0.04 2.88 2.89 3krxB1 ASN 239 HB3 0.04 -0.10 0.20 -0.04 2.79 2.89 3krxB1 ASN 239 HD21 0.03 0.06 -0.02 -0.04 7.03 7.06 3krxB1 ASN 239 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 3krxB1 ALA 240 H 0.28 0.20 0.07 -0.55 8.40 8.40 3krxB1 ALA 240 HA 0.02 0.15 0.70 -0.75 4.34 4.46 3krxB1 ALA 240 HB3 -0.13 0.02 0.00 -0.04 1.41 1.27 3krxB1 PHE 241 H -0.37 0.69 0.39 -0.55 8.34 8.50 3krxB1 PHE 241 HA 0.16 0.09 0.88 -0.75 4.62 4.99 3krxB1 PHE 241 HB2 -0.23 0.07 -0.09 -0.04 3.15 2.86 3krxB1 PHE 241 HB3 -0.65 -0.04 -0.22 -0.04 3.06 2.12 3krxB1 PHE 241 HD2 -0.20 0.04 -0.36 -0.04 7.28 6.72 3krxB1 PHE 241 HE2 -0.73 0.02 -0.25 -0.04 7.38 6.38 3krxB1 PHE 241 HZ -1.21 0.03 -0.21 -0.04 7.32 5.90 3krxB1 ALA 242 H 0.37 0.77 0.37 -0.55 8.40 9.36 3krxB1 ALA 242 HA 0.11 0.40 1.15 -0.75 4.34 5.25 3krxB1 ALA 242 HB3 0.03 -0.02 -0.04 -0.04 1.41 1.34 3krxB1 THR 243 H 0.18 0.38 0.35 -0.55 8.28 8.65 3krxB1 THR 243 HA 0.14 0.25 1.00 -0.75 4.39 5.02 3krxB1 THR 243 HB 0.10 0.03 0.08 -0.04 4.32 4.50 3krxB1 THR 243 HG23 0.42 -0.00 -0.25 -0.04 1.22 1.34 3krxB1 GLY 244 H -0.01 0.60 0.30 -0.55 8.43 8.78 3krxB1 GLY 244 HA2 -0.01 0.22 0.84 -0.51 4.01 4.56 3krxB1 GLY 244 HA3 -0.06 -0.00 0.21 -0.51 4.01 3.65 3krxB1 SER 245 H -0.04 0.30 0.25 -0.55 8.46 8.43 3krxB1 SER 245 HA -0.12 0.28 1.07 -0.75 4.49 4.97 3krxB1 SER 245 HB2 -0.62 0.06 -0.26 -0.04 3.95 3.09 3krxB1 SER 245 HB3 -0.05 0.07 -0.02 -0.04 3.93 3.88 3krxB1 ASP 246 H -0.03 0.38 0.14 -0.55 8.40 8.34 3krxB1 ASP 246 HA -0.00 0.02 0.65 -0.75 4.63 4.54 3krxB1 ASP 246 HB2 0.01 -0.10 0.15 -0.04 2.71 2.72 3krxB1 ASP 246 HB3 0.02 0.08 0.09 -0.04 2.70 2.85 3krxB1 ASP 247 H 0.06 -0.04 -0.26 -0.55 8.40 7.61 3krxB1 ASP 247 HA 0.05 0.19 0.47 -0.75 4.63 4.59 3krxB1 ASP 247 HB2 0.07 0.13 -0.00 -0.04 2.71 2.87 3krxB1 ASP 247 HB3 0.09 -0.04 -0.04 -0.04 2.70 2.66 3krxB1 ALA 248 H 0.06 0.01 -0.43 -0.55 8.40 7.50 3krxB1 ALA 248 HA 0.11 0.05 0.16 -0.75 4.34 3.91 3krxB1 ALA 248 HB3 0.11 0.10 -0.03 -0.04 1.41 1.55 3krxB1 THR 249 H 0.11 -0.05 -0.03 -0.55 8.28 7.76 3krxB1 THR 249 HA 0.06 0.37 1.04 -0.75 4.39 5.10 3krxB1 THR 249 HB -0.05 0.09 -0.05 -0.04 4.32 4.27 3krxB1 THR 249 HG23 0.03 0.02 -0.37 -0.04 1.22 0.86 3krxB1 CYS 250 H -0.06 0.49 0.30 -0.55 8.50 8.68 3krxB1 CYS 250 HA 0.10 0.29 1.00 -0.75 4.58 5.21 3krxB1 CYS 250 HB2 -0.20 -0.07 0.06 -0.04 2.97 2.73 3krxB1 CYS 250 HB3 -0.09 0.00 0.08 -0.04 2.97 2.92 3krxB1 ARG 251 H 0.12 0.31 0.26 -0.55 8.46 8.59 3krxB1 ARG 251 HA -0.21 0.29 0.89 -0.75 4.34 4.56 3krxB1 ARG 251 HB2 -0.01 -0.09 -0.04 -0.04 1.90 1.72 3krxB1 ARG 251 HB3 -0.77 0.07 -0.03 -0.04 1.80 1.02 3krxB1 ARG 251 HG2 -0.32 0.13 -0.07 -0.04 1.67 1.38 3krxB1 ARG 251 HG3 -0.33 -0.09 -0.61 -0.04 1.67 0.61 3krxB1 ARG 251 HD2 -0.53 -0.06 -0.23 -0.04 3.22 2.36 3krxB1 ARG 251 HD3 -0.37 0.06 -0.16 -0.04 3.22 2.71 3krxB1 LEU 252 H -0.28 0.43 0.24 -0.55 8.37 8.21 3krxB1 LEU 252 HA -0.10 0.27 1.00 -0.75 4.35 4.77 3krxB1 LEU 252 HB2 0.21 0.01 -0.01 -0.04 1.64 1.82 3krxB1 LEU 252 HB3 -0.11 -0.11 0.18 -0.04 1.64 1.56 3krxB1 LEU 252 HG -0.10 -0.05 -0.20 -0.04 1.64 1.25 3krxB1 LEU 252 HD13 0.06 0.02 -0.10 -0.04 0.93 0.87 3krxB1 LEU 252 HD23 0.13 0.01 -0.10 -0.04 0.89 0.88 3krxB1 PHE 253 H -0.43 0.82 0.38 -0.55 8.34 8.56 3krxB1 PHE 253 HA -0.29 0.19 1.00 -0.75 4.62 4.76 3krxB1 PHE 253 HB2 -2.09 -0.05 0.01 -0.04 3.15 0.98 3krxB1 PHE 253 HB3 -0.93 0.07 -0.17 -0.04 3.06 1.98 3krxB1 PHE 253 HD2 -0.24 0.03 -0.30 -0.04 7.28 6.72 3krxB1 PHE 253 HE2 0.10 0.06 -0.14 -0.04 7.38 7.36 3krxB1 PHE 253 HZ 0.03 -0.04 -0.25 -0.04 7.32 7.02 3krxB1 ASP 254 H -0.03 0.56 0.24 -0.55 8.40 8.62 3krxB1 ASP 254 HA -0.06 0.16 1.14 -0.75 4.63 5.12 3krxB1 ASP 254 HB2 -0.08 0.01 0.03 -0.04 2.71 2.64 3krxB1 ASP 254 HB3 -0.00 0.01 0.09 -0.04 2.70 2.75 3krxB1 LEU 255 H 0.08 0.68 0.28 -0.55 8.37 8.86 3krxB1 LEU 255 HA 0.35 0.09 0.27 -0.75 4.35 4.31 3krxB1 LEU 255 HB2 0.15 0.01 0.14 -0.04 1.64 1.89 3krxB1 LEU 255 HB3 0.21 0.03 -0.02 -0.04 1.64 1.82 3krxB1 LEU 255 HG 0.21 0.01 -0.39 -0.04 1.64 1.43 3krxB1 LEU 255 HD13 0.32 0.02 -0.06 -0.04 0.93 1.17 3krxB1 LEU 255 HD23 0.27 -0.02 -0.24 -0.04 0.89 0.87 3krxB1 ARG 256 H 0.07 0.12 0.12 -0.55 8.46 8.22 3krxB1 ARG 256 HA 0.06 0.14 0.44 -0.75 4.34 4.22 3krxB1 ARG 256 HB2 0.03 -0.04 0.10 -0.04 1.90 1.94 3krxB1 ARG 256 HB3 0.03 0.08 0.05 -0.04 1.80 1.91 3krxB1 ARG 256 HG2 0.05 0.04 0.03 -0.04 1.67 1.75 3krxB1 ARG 256 HG3 0.05 -0.07 0.11 -0.04 1.67 1.73 3krxB1 ARG 256 HD2 0.02 0.04 0.02 -0.04 3.22 3.27 3krxB1 ARG 256 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 3krxB1 ALA 257 H 0.05 -0.07 -0.29 -0.55 8.40 7.54 3krxB1 ALA 257 HA 0.02 0.17 0.62 -0.75 4.34 4.40 3krxB1 ALA 257 HB3 0.02 -0.01 0.00 -0.04 1.41 1.38 3krxB1 ASP 258 H 0.15 0.09 -0.43 -0.55 8.40 7.66 3krxB1 ASP 258 HA 0.25 -0.04 0.30 -0.75 4.63 4.40 3krxB1 ASP 258 HB2 0.02 0.07 -0.17 -0.04 2.71 2.59 3krxB1 ASP 258 HB3 0.01 0.16 -0.03 -0.04 2.70 2.80 3krxB1 GLN 259 H 0.20 0.21 -0.08 -0.55 8.47 8.25 3krxB1 GLN 259 HA 0.25 0.09 0.58 -0.75 4.36 4.53 3krxB1 GLN 259 HB2 0.06 -0.09 0.13 -0.04 2.15 2.21 3krxB1 GLN 259 HB3 0.06 0.17 -0.18 -0.04 2.02 2.03 3krxB1 GLN 259 HG2 0.04 -0.09 -0.31 -0.04 2.40 2.00 3krxB1 GLN 259 HG3 0.01 0.10 -0.28 -0.04 2.39 2.19 3krxB1 GLN 259 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.88 3krxB1 GLN 259 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.59 3krxB1 GLU 260 H 0.14 0.18 0.14 -0.55 8.60 8.51 3krxB1 GLU 260 HA -0.41 0.04 0.65 -0.75 4.29 3.82 3krxB1 GLU 260 HB2 -0.03 0.05 0.10 -0.04 2.09 2.16 3krxB1 GLU 260 HB3 -0.09 0.03 0.09 -0.04 1.99 1.97 3krxB1 GLU 260 HG2 -0.38 -0.04 -0.21 -0.04 2.34 1.67 3krxB1 GLU 260 HG3 -0.81 -0.04 -0.03 -0.04 2.34 1.41 3krxB1 LEU 261 H -0.34 0.70 0.47 -0.55 8.37 8.66 3krxB1 LEU 261 HA -0.12 0.20 0.90 -0.75 4.35 4.57 3krxB1 LEU 261 HB2 -0.18 0.02 0.10 -0.04 1.64 1.54 3krxB1 LEU 261 HB3 -0.13 -0.07 -0.00 -0.04 1.64 1.40 3krxB1 LEU 261 HG -0.10 -0.02 -0.06 -0.04 1.64 1.42 3krxB1 LEU 261 HD13 -0.11 -0.02 -0.08 -0.04 0.93 0.68 3krxB1 LEU 261 HD23 -0.07 0.02 -0.00 -0.04 0.89 0.80 3krxB1 MET 262 H -0.33 0.24 0.34 -0.55 8.47 8.18 3krxB1 MET 262 HA -0.30 0.18 0.87 -0.75 4.52 4.52 3krxB1 MET 262 HB2 -0.22 -0.02 -0.17 -0.04 2.15 1.69 3krxB1 MET 262 HB3 -0.42 -0.11 -0.01 -0.04 2.03 1.45 3krxB1 MET 262 HG2 -0.61 0.09 -0.12 -0.04 2.63 1.95 3krxB1 MET 262 HG3 -0.78 0.04 -0.07 -0.04 2.56 1.71 3krxB1 MET 262 HE3 -0.07 0.16 -0.40 -0.04 2.10 1.74 3krxB1 THR 263 H -0.43 0.27 0.16 -0.55 8.28 7.74 3krxB1 THR 263 HA -0.40 0.25 0.87 -0.75 4.39 4.36 3krxB1 THR 263 HB -0.24 -0.01 0.07 -0.04 4.32 4.10 3krxB1 THR 263 HG23 -0.17 0.01 -0.23 -0.04 1.22 0.79 3krxB1 TYR 264 H -0.26 0.59 0.17 -0.55 8.29 8.23 3krxB1 TYR 264 HA -0.66 0.20 0.82 -0.75 4.56 4.17 3krxB1 TYR 264 HB2 -1.07 -0.12 0.12 -0.04 3.06 1.95 3krxB1 TYR 264 HB3 -2.65 0.01 -0.05 -0.04 2.98 0.25 3krxB1 TYR 264 HD2 -0.36 0.02 -0.29 -0.04 7.15 6.47 3krxB1 TYR 264 HE2 -0.09 0.01 -0.20 -0.04 6.85 6.53 3krxB1 SER 265 H -0.21 0.22 0.00 -0.55 8.46 7.93 3krxB1 SER 265 HA 0.16 0.04 0.55 -0.75 4.49 4.49 3krxB1 SER 265 HB2 0.06 0.16 -0.06 -0.04 3.95 4.06 3krxB1 SER 265 HB3 0.00 0.08 0.07 -0.04 3.93 4.04 3krxB1 HIS 266 H 0.54 0.07 0.14 -0.55 8.41 8.62 3krxB1 HIS 266 HA 0.13 0.14 0.73 -0.75 4.63 4.87 3krxB1 HIS 266 HB2 0.24 0.01 0.14 -0.04 3.26 3.61 3krxB1 HIS 266 HB3 0.09 -0.11 0.07 -0.04 3.20 3.21 3krxB1 HIS 266 HD2 0.08 0.09 0.14 -0.04 6.97 7.23 3krxB1 HIS 266 HE1 -0.01 0.05 0.02 -0.04 7.75 7.77 3krxB1 ASP 267 H -0.17 0.14 0.17 -0.55 8.40 7.99 3krxB1 ASP 267 HA -0.02 0.19 0.46 -0.75 4.63 4.51 3krxB1 ASP 267 HB2 -0.17 -0.06 0.15 -0.04 2.71 2.59 3krxB1 ASP 267 HB3 -0.11 0.03 -0.07 -0.04 2.70 2.50 3krxB1 ASN 268 H -0.38 -0.03 -0.21 -0.55 8.53 7.37 3krxB1 ASN 268 HA -0.07 0.13 0.42 -0.75 4.76 4.48 3krxB1 ASN 268 HB2 0.02 -0.05 -0.01 -0.04 2.88 2.79 3krxB1 ASN 268 HB3 -0.03 0.02 0.01 -0.04 2.79 2.75 3krxB1 ASN 268 HD21 -0.03 0.02 -0.00 -0.04 7.03 6.98 3krxB1 ASN 268 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 3krxB1 ILE 269 H 0.07 0.14 -0.42 -0.55 8.25 7.48 3krxB1 ILE 269 HA 0.01 -0.03 0.61 -0.75 4.18 4.01 3krxB1 ILE 269 HB 0.19 0.14 0.21 -0.04 1.89 2.39 3krxB1 ILE 269 HG12 -0.11 0.01 -0.06 -0.04 1.49 1.29 3krxB1 ILE 269 HG13 0.11 -0.12 -0.03 -0.04 1.21 1.13 3krxB1 ILE 269 HG23 0.18 0.01 -0.11 -0.04 0.93 0.97 3krxB1 ILE 269 HD13 0.04 -0.04 -0.02 -0.04 0.88 0.82 3krxB1 ILE 270 H 0.03 0.00 0.22 -0.55 8.25 7.95 3krxB1 ILE 270 HA 0.05 0.30 0.81 -0.75 4.18 4.59 3krxB1 ILE 270 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 3krxB1 ILE 270 HG12 -0.01 0.07 0.10 -0.04 1.49 1.62 3krxB1 ILE 270 HG13 0.01 -0.06 -0.10 -0.04 1.21 1.01 3krxB1 ILE 270 HG23 0.00 0.02 -0.17 -0.04 0.93 0.74 3krxB1 ILE 270 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.81 3krxB1 CYS 271 H 0.07 -0.10 0.10 -0.55 8.50 8.02 3krxB1 CYS 271 HA 0.04 0.18 0.64 -0.75 4.58 4.69 3krxB1 CYS 271 HB2 0.03 -0.08 0.15 -0.04 2.97 3.03 3krxB1 CYS 271 HB3 0.01 0.04 0.07 -0.04 2.97 3.05 3krxB1 GLY 272 H 0.02 0.02 0.16 -0.55 8.43 8.09 3krxB1 GLY 272 HA2 0.02 0.16 0.52 -0.51 4.01 4.20 3krxB1 GLY 272 HA3 -0.01 0.00 0.36 -0.51 4.01 3.85 3krxB1 ILE 273 H -0.09 0.45 0.14 -0.55 8.25 8.21 3krxB1 ILE 273 HA -0.47 0.24 0.98 -0.75 4.18 4.19 3krxB1 ILE 273 HB -0.15 -0.17 0.14 -0.04 1.89 1.67 3krxB1 ILE 273 HG12 -0.28 -0.03 -0.16 -0.04 1.49 0.98 3krxB1 ILE 273 HG13 -1.30 0.07 -0.15 -0.04 1.21 -0.21 3krxB1 ILE 273 HG23 -0.20 0.01 -0.18 -0.04 0.93 0.52 3krxB1 ILE 273 HD13 0.02 0.02 -0.37 -0.04 0.88 0.50 3krxB1 THR 274 H -0.18 0.86 0.24 -0.55 8.28 8.64 3krxB1 THR 274 HA -0.06 0.17 0.67 -0.75 4.39 4.42 3krxB1 THR 274 HB -0.05 0.06 0.03 -0.04 4.32 4.32 3krxB1 THR 274 HG23 -0.12 -0.03 -0.32 -0.04 1.22 0.70 3krxB1 SER 275 H -0.09 0.16 -0.01 -0.55 8.46 7.97 3krxB1 SER 275 HA 0.01 0.10 0.47 -0.75 4.49 4.31 3krxB1 SER 275 HB2 0.04 -0.03 -0.08 -0.04 3.95 3.84 3krxB1 SER 275 HB3 0.03 0.32 0.03 -0.04 3.93 4.27 3krxB1 VAL 276 H 0.03 0.32 0.11 -0.55 8.24 8.15 3krxB1 VAL 276 HA -0.03 0.36 0.88 -0.75 4.13 4.58 3krxB1 VAL 276 HB -0.10 -0.00 -0.24 -0.04 2.12 1.74 3krxB1 VAL 276 HG13 -0.06 -0.01 -0.45 -0.04 0.97 0.41 3krxB1 VAL 276 HG23 0.03 -0.00 -0.45 -0.04 0.95 0.49 3krxB1 SER 277 H -0.08 0.53 0.20 -0.55 8.46 8.57 3krxB1 SER 277 HA 0.06 0.10 0.62 -0.75 4.49 4.51 3krxB1 SER 277 HB2 0.08 0.01 -0.43 -0.04 3.95 3.57 3krxB1 SER 277 HB3 0.06 -0.06 -0.07 -0.04 3.93 3.82 3krxB1 PHE 278 H 0.21 0.20 0.16 -0.55 8.34 8.36 3krxB1 PHE 278 HA -0.00 0.22 0.87 -0.75 4.62 4.95 3krxB1 PHE 278 HB2 -0.04 0.05 0.15 -0.04 3.15 3.27 3krxB1 PHE 278 HB3 -0.14 0.13 0.07 -0.04 3.06 3.08 3krxB1 PHE 278 HD2 0.03 0.09 -0.16 -0.04 7.28 7.20 3krxB1 PHE 278 HE2 0.21 0.01 -0.19 -0.04 7.38 7.37 3krxB1 PHE 278 HZ 0.24 -0.03 -0.17 -0.04 7.32 7.32 3krxB1 SER 279 H 0.15 0.38 0.26 -0.55 8.46 8.70 3krxB1 SER 279 HA 0.02 0.17 0.64 -0.75 4.49 4.57 3krxB1 SER 279 HB2 0.01 0.00 0.18 -0.04 3.95 4.11 3krxB1 SER 279 HB3 0.03 0.09 0.12 -0.04 3.93 4.13 3krxB1 LYS 280 H -0.02 0.15 0.15 -0.55 8.42 8.15 3krxB1 LYS 280 HA -0.05 0.18 0.23 -0.75 4.32 3.93 3krxB1 LYS 280 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.85 3krxB1 LYS 280 HB3 -0.03 -0.05 0.06 -0.04 1.79 1.72 3krxB1 LYS 280 HG2 -0.04 -0.02 -0.00 -0.04 1.46 1.35 3krxB1 LYS 280 HG3 -0.04 0.20 0.11 -0.04 1.46 1.69 3krxB1 LYS 280 HD2 -0.04 -0.01 -0.13 -0.04 1.69 1.47 3krxB1 LYS 280 HD3 -0.03 -0.05 -0.06 -0.04 1.68 1.50 3krxB1 LYS 280 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.90 3krxB1 LYS 280 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3krxB1 SER 281 H -0.03 -0.04 -0.10 -0.55 8.46 7.75 3krxB1 SER 281 HA -0.06 0.20 0.62 -0.75 4.49 4.50 3krxB1 SER 281 HB2 0.00 0.08 0.05 -0.04 3.95 4.05 3krxB1 SER 281 HB3 -0.01 0.06 0.08 -0.04 3.93 4.03 3krxB1 GLY 282 H -0.06 -0.09 -0.22 -0.55 8.43 7.52 3krxB1 GLY 282 HA2 -0.28 0.10 0.27 -0.51 4.01 3.59 3krxB1 GLY 282 HA3 -0.87 0.20 0.77 -0.51 4.01 3.60 3krxB1 ARG 283 H 0.05 0.03 -0.06 -0.55 8.46 7.92 3krxB1 ARG 283 HA 0.19 0.10 0.44 -0.75 4.34 4.31 3krxB1 ARG 283 HB2 0.08 0.08 0.05 -0.04 1.90 2.06 3krxB1 ARG 283 HB3 0.07 -0.03 0.07 -0.04 1.80 1.87 3krxB1 ARG 283 HG2 0.06 0.11 -0.02 -0.04 1.67 1.78 3krxB1 ARG 283 HG3 0.09 -0.05 -0.10 -0.04 1.67 1.56 3krxB1 ARG 283 HD2 0.13 -0.14 0.14 -0.04 3.22 3.31 3krxB1 ARG 283 HD3 0.09 0.10 0.01 -0.04 3.22 3.38 3krxB1 LEU 284 H 0.12 -0.05 -0.06 -0.55 8.37 7.84 3krxB1 LEU 284 HA 0.10 0.36 0.99 -0.75 4.35 5.05 3krxB1 LEU 284 HB2 0.05 -0.13 0.09 -0.04 1.64 1.61 3krxB1 LEU 284 HB3 0.02 0.07 -0.07 -0.04 1.64 1.62 3krxB1 LEU 284 HG 0.04 -0.11 -0.05 -0.04 1.64 1.49 3krxB1 LEU 284 HD13 0.00 0.02 -0.08 -0.04 0.93 0.84 3krxB1 LEU 284 HD23 0.04 0.03 -0.18 -0.04 0.89 0.74 3krxB1 LEU 285 H 0.06 0.66 0.24 -0.55 8.37 8.78 3krxB1 LEU 285 HA -0.34 0.19 0.84 -0.75 4.35 4.29 3krxB1 LEU 285 HB2 -0.31 0.03 -0.13 -0.04 1.64 1.19 3krxB1 LEU 285 HB3 -0.25 -0.06 0.04 -0.04 1.64 1.33 3krxB1 LEU 285 HG -0.36 0.05 -0.33 -0.04 1.64 0.95 3krxB1 LEU 285 HD13 -1.19 0.00 -0.19 -0.04 0.93 -0.49 3krxB1 LEU 285 HD23 -0.76 -0.01 -0.19 -0.04 0.89 -0.10 3krxB1 LEU 286 H -0.10 0.79 0.22 -0.55 8.37 8.73 3krxB1 LEU 286 HA -0.00 0.23 0.88 -0.75 4.35 4.70 3krxB1 LEU 286 HB2 -0.01 0.01 0.10 -0.04 1.64 1.69 3krxB1 LEU 286 HB3 -0.03 0.02 -0.10 -0.04 1.64 1.50 3krxB1 LEU 286 HG -0.04 -0.04 -0.16 -0.04 1.64 1.35 3krxB1 LEU 286 HD13 -0.00 -0.02 -0.19 -0.04 0.93 0.67 3krxB1 LEU 286 HD23 -0.04 -0.01 -0.16 -0.04 0.89 0.64 3krxB1 ALA 287 H 0.13 0.55 0.26 -0.55 8.40 8.79 3krxB1 ALA 287 HA 0.01 0.29 1.03 -0.75 4.34 4.92 3krxB1 ALA 287 HB3 0.25 -0.02 -0.04 -0.04 1.41 1.56 3krxB1 GLY 288 H -0.05 0.59 0.22 -0.55 8.43 8.63 3krxB1 GLY 288 HA2 0.12 0.11 0.88 -0.51 4.01 4.60 3krxB1 GLY 288 HA3 0.01 0.05 0.20 -0.51 4.01 3.76 3krxB1 TYR 289 H 0.22 0.40 0.23 -0.55 8.29 8.58 3krxB1 TYR 289 HA -0.00 0.25 1.06 -0.75 4.56 5.12 3krxB1 TYR 289 HB2 -0.00 0.18 0.12 -0.04 3.06 3.32 3krxB1 TYR 289 HB3 -0.00 -0.18 0.06 -0.04 2.98 2.81 3krxB1 TYR 289 HD2 0.03 0.08 -0.14 -0.04 7.15 7.08 3krxB1 TYR 289 HE2 0.16 0.06 -0.14 -0.04 6.85 6.89 3krxB1 ASP 290 H 0.05 0.49 0.15 -0.55 8.40 8.54 3krxB1 ASP 290 HA -0.08 0.06 0.54 -0.75 4.63 4.40 3krxB1 ASP 290 HB2 -0.06 0.05 0.09 -0.04 2.71 2.74 3krxB1 ASP 290 HB3 0.00 -0.04 0.12 -0.04 2.70 2.74 3krxB1 ASP 291 H 0.09 0.09 -0.30 -0.55 8.40 7.73 3krxB1 ASP 291 HA -0.37 0.22 0.65 -0.75 4.63 4.38 3krxB1 ASP 291 HB2 -0.21 0.08 0.16 -0.04 2.71 2.70 3krxB1 ASP 291 HB3 -0.09 -0.02 0.08 -0.04 2.70 2.62 3krxB1 PHE 292 H 0.26 0.18 -0.71 -0.55 8.34 7.52 3krxB1 PHE 292 HA 0.03 -0.01 0.00 -0.75 4.62 3.89 3krxB1 PHE 292 HB2 0.05 0.16 0.08 -0.04 3.15 3.40 3krxB1 PHE 292 HB3 0.11 0.08 -0.06 -0.04 3.06 3.15 3krxB1 PHE 292 HD2 0.02 0.01 -0.28 -0.04 7.28 6.98 3krxB1 PHE 292 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 3krxB1 PHE 292 HZ 0.06 -0.00 -0.00 -0.04 7.32 7.33 3krxB1 ASN 293 H 0.10 0.01 -0.57 -0.55 8.53 7.52 3krxB1 ASN 293 HA 0.06 0.27 0.90 -0.75 4.76 5.24 3krxB1 ASN 293 HB2 -0.10 -0.10 -0.10 -0.04 2.88 2.54 3krxB1 ASN 293 HB3 -0.10 0.06 -0.20 -0.04 2.79 2.50 3krxB1 ASN 293 HD21 -0.05 0.04 -0.07 -0.04 7.03 6.91 3krxB1 ASN 293 HD22 -0.11 -0.07 -0.09 -0.04 7.74 7.43 3krxB1 CYS 294 H -0.08 0.58 0.33 -0.55 8.50 8.78 3krxB1 CYS 294 HA 0.12 0.23 1.05 -0.75 4.58 5.23 3krxB1 CYS 294 HB2 -0.02 -0.05 0.03 -0.04 2.97 2.90 3krxB1 CYS 294 HB3 -0.22 0.01 0.18 -0.04 2.97 2.90 3krxB1 ASN 295 H 0.12 0.42 0.21 -0.55 8.53 8.73 3krxB1 ASN 295 HA -0.30 0.15 0.96 -0.75 4.76 4.81 3krxB1 ASN 295 HB2 -0.14 0.00 0.06 -0.04 2.88 2.75 3krxB1 ASN 295 HB3 -0.84 -0.01 -0.02 -0.04 2.79 1.88 3krxB1 ASN 295 HD21 -0.54 0.00 -0.10 -0.04 7.03 6.35 3krxB1 ASN 295 HD22 -0.96 0.02 -0.09 -0.04 7.74 6.67 3krxB1 VAL 296 H -0.43 0.67 0.33 -0.55 8.24 8.26 3krxB1 VAL 296 HA -0.14 0.17 0.92 -0.75 4.13 4.32 3krxB1 VAL 296 HB -0.18 -0.15 0.13 -0.04 2.12 1.88 3krxB1 VAL 296 HG13 -0.06 0.00 -0.20 -0.04 0.97 0.67 3krxB1 VAL 296 HG23 -0.17 0.03 -0.32 -0.04 0.95 0.45 3krxB1 TRP 297 H 0.08 0.81 0.23 -0.55 7.97 8.55 3krxB1 TRP 297 HA -0.02 0.15 0.95 -0.75 4.62 4.94 3krxB1 TRP 297 HB2 -0.28 -0.01 0.04 -0.04 3.23 2.94 3krxB1 TRP 297 HB3 -0.04 0.09 -0.19 -0.04 3.23 3.05 3krxB1 TRP 297 HD1 -0.14 0.14 -0.12 -0.04 7.22 7.06 3krxB1 TRP 297 HE1 0.19 0.01 -0.14 -0.04 10.20 10.22 3krxB1 TRP 297 HE3 0.11 0.11 -0.60 -0.04 7.59 7.17 3krxB1 TRP 297 HZ2 0.11 0.06 -0.13 -0.04 7.44 7.44 3krxB1 TRP 297 HZ3 0.02 0.10 -0.13 -0.04 7.13 7.08 3krxB1 TRP 297 HH2 0.06 -0.15 -0.06 -0.04 7.19 7.01 3krxB1 ASP 298 H 0.23 0.84 0.32 -0.55 8.40 9.24 3krxB1 ASP 298 HA 0.14 0.16 0.80 -0.75 4.63 4.98 3krxB1 ASP 298 HB2 0.10 0.06 0.13 -0.04 2.71 2.95 3krxB1 ASP 298 HB3 0.16 -0.21 0.22 -0.04 2.70 2.83 3krxB1 ALA 299 H 0.20 0.89 0.32 -0.55 8.40 9.26 3krxB1 ALA 299 HA 0.30 0.01 0.17 -0.75 4.34 4.07 3krxB1 ALA 299 HB3 0.36 -0.01 -0.08 -0.04 1.41 1.65 3krxB1 LEU 300 H 0.18 0.07 -0.14 -0.55 8.37 7.93 3krxB1 LEU 300 HA 0.10 0.13 0.48 -0.75 4.35 4.30 3krxB1 LEU 300 HB2 0.10 -0.04 0.05 -0.04 1.64 1.70 3krxB1 LEU 300 HB3 0.06 0.08 -0.07 -0.04 1.64 1.66 3krxB1 LEU 300 HG 0.15 -0.05 -0.06 -0.04 1.64 1.63 3krxB1 LEU 300 HD13 0.08 0.01 -0.04 -0.04 0.93 0.94 3krxB1 LEU 300 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 3krxB1 LYS 301 H 0.12 -0.04 -0.18 -0.55 8.42 7.77 3krxB1 LYS 301 HA 0.04 0.24 0.60 -0.75 4.32 4.44 3krxB1 LYS 301 HB2 0.08 -0.15 0.02 -0.04 1.87 1.78 3krxB1 LYS 301 HB3 0.05 0.07 0.04 -0.04 1.79 1.90 3krxB1 LYS 301 HG2 0.04 0.13 -0.22 -0.04 1.46 1.36 3krxB1 LYS 301 HG3 0.06 -0.12 -0.13 -0.04 1.46 1.22 3krxB1 LYS 301 HD2 0.04 0.17 -0.28 -0.04 1.69 1.57 3krxB1 LYS 301 HD3 0.04 -0.18 -0.06 -0.04 1.68 1.43 3krxB1 LYS 301 HE2 0.02 -0.05 -0.07 -0.04 2.99 2.85 3krxB1 LYS 301 HE3 0.03 -0.08 -0.07 -0.04 2.99 2.83 3krxB1 ALA 302 H 0.20 0.35 -0.27 -0.55 8.40 8.13 3krxB1 ALA 302 HA 0.30 0.03 0.21 -0.75 4.34 4.13 3krxB1 ALA 302 HB3 -0.14 0.06 0.01 -0.04 1.41 1.30 3krxB1 ASP 303 H 0.20 -0.03 -0.26 -0.55 8.40 7.77 3krxB1 ASP 303 HA 0.20 0.20 0.76 -0.75 4.63 5.03 3krxB1 ASP 303 HB2 0.09 -0.12 -0.03 -0.04 2.71 2.60 3krxB1 ASP 303 HB3 0.04 0.05 -0.05 -0.04 2.70 2.70 3krxB1 ARG 304 H -0.02 0.21 0.10 -0.55 8.46 8.20 3krxB1 ARG 304 HA -0.47 0.10 0.75 -0.75 4.34 3.97 3krxB1 ARG 304 HB2 -0.89 -0.01 0.03 -0.04 1.90 0.98 3krxB1 ARG 304 HB3 -0.36 0.02 0.16 -0.04 1.80 1.58 3krxB1 ARG 304 HG2 -0.38 0.01 -0.15 -0.04 1.67 1.11 3krxB1 ARG 304 HG3 -0.60 0.05 -0.11 -0.04 1.67 0.97 3krxB1 ARG 304 HD2 -0.85 -0.04 -0.07 -0.04 3.22 2.22 3krxB1 ARG 304 HD3 -0.74 -0.03 -0.04 -0.04 3.22 2.36 3krxB1 ALA 305 H -0.16 0.42 0.36 -0.55 8.40 8.47 3krxB1 ALA 305 HA -0.07 0.03 0.32 -0.75 4.34 3.86 3krxB1 ALA 305 HB3 -0.05 -0.00 -0.07 -0.04 1.41 1.25 3krxB1 GLY 306 H -0.25 0.34 0.16 -0.55 8.43 8.13 3krxB1 GLY 306 HA2 -0.16 0.11 0.41 -0.51 4.01 3.86 3krxB1 GLY 306 HA3 -0.13 0.17 0.34 -0.51 4.01 3.87 3krxB1 VAL 307 H -0.15 0.29 0.17 -0.55 8.24 7.99 3krxB1 VAL 307 HA -0.25 0.15 1.07 -0.75 4.13 4.34 3krxB1 VAL 307 HB -0.14 0.02 0.03 -0.04 2.12 1.99 3krxB1 VAL 307 HG13 -0.17 0.00 -0.27 -0.04 0.97 0.49 3krxB1 VAL 307 HG23 -0.21 -0.01 -0.19 -0.04 0.95 0.50 3krxB1 LEU 308 H -0.32 0.88 0.28 -0.55 8.37 8.66 3krxB1 LEU 308 HA -0.68 0.17 0.83 -0.75 4.35 3.92 3krxB1 LEU 308 HB2 -0.69 -0.11 0.21 -0.04 1.64 1.02 3krxB1 LEU 308 HB3 -2.22 0.00 -0.03 -0.04 1.64 -0.65 3krxB1 LEU 308 HG -0.42 0.03 -0.17 -0.04 1.64 1.04 3krxB1 LEU 308 HD13 -0.74 -0.02 -0.16 -0.04 0.93 -0.03 3krxB1 LEU 308 HD23 -0.39 0.01 -0.25 -0.04 0.89 0.23 3krxB1 ALA 309 H -0.10 0.33 0.00 -0.55 8.40 8.08 3krxB1 ALA 309 HA 0.05 0.12 0.93 -0.75 4.34 4.69 3krxB1 ALA 309 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 3krxB1 GLY 310 H 0.24 0.10 0.10 -0.55 8.43 8.32 3krxB1 GLY 310 HA2 0.11 0.11 0.21 -0.51 4.01 3.92 3krxB1 GLY 310 HA3 0.16 0.04 0.44 -0.51 4.01 4.15 3krxB1 HIS 311 H 0.23 0.17 0.19 -0.55 8.41 8.46 3krxB1 HIS 311 HA 0.09 0.17 0.89 -0.75 4.63 5.03 3krxB1 HIS 311 HB2 0.14 0.22 0.16 -0.04 3.26 3.75 3krxB1 HIS 311 HB3 0.05 -0.05 0.06 -0.04 3.20 3.21 3krxB1 HIS 311 HD2 0.24 0.01 -0.11 -0.04 6.97 7.06 3krxB1 HIS 311 HE1 0.14 0.09 -0.29 -0.04 7.75 7.65 3krxB1 ASP 312 H 0.13 0.14 0.11 -0.55 8.40 8.23 3krxB1 ASP 312 HA -0.03 0.19 0.62 -0.75 4.63 4.65 3krxB1 ASP 312 HB2 0.05 -0.03 0.06 -0.04 2.71 2.75 3krxB1 ASP 312 HB3 -0.01 0.03 0.12 -0.04 2.70 2.79 3krxB1 ASN 313 H -0.21 0.08 -0.20 -0.55 8.53 7.66 3krxB1 ASN 313 HA -1.69 0.21 0.45 -0.75 4.76 2.98 3krxB1 ASN 313 HB2 -0.12 0.05 -0.43 -0.04 2.88 2.34 3krxB1 ASN 313 HB3 0.03 -0.21 -0.17 -0.04 2.79 2.39 3krxB1 ASN 313 HD21 0.23 0.02 0.01 -0.04 7.03 7.25 3krxB1 ASN 313 HD22 0.10 0.05 -0.13 -0.04 7.74 7.71 3krxB1 ARG 314 H -0.14 0.18 0.12 -0.55 8.46 8.07 3krxB1 ARG 314 HA 0.08 -0.01 0.34 -0.75 4.34 3.99 3krxB1 ARG 314 HB2 -0.53 0.08 0.17 -0.04 1.90 1.59 3krxB1 ARG 314 HB3 -1.29 -0.07 0.12 -0.04 1.80 0.51 3krxB1 ARG 314 HG2 -0.52 -0.04 -0.84 -0.04 1.67 0.24 3krxB1 ARG 314 HG3 -0.31 0.02 -0.24 -0.04 1.67 1.09 3krxB1 ARG 314 HD2 -1.45 0.00 -0.07 -0.04 3.22 1.66 3krxB1 ARG 314 HD3 -0.40 0.07 -0.14 -0.04 3.22 2.71 3krxB1 VAL 315 H 0.03 0.24 0.12 -0.55 8.24 8.08 3krxB1 VAL 315 HA -0.13 0.10 0.77 -0.75 4.13 4.10 3krxB1 VAL 315 HB 0.05 -0.09 0.04 -0.04 2.12 2.09 3krxB1 VAL 315 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.78 3krxB1 VAL 315 HG23 0.15 -0.00 -0.18 -0.04 0.95 0.88 3krxB1 SER 316 H -0.06 0.51 0.38 -0.55 8.46 8.74 3krxB1 SER 316 HA -0.08 0.06 0.34 -0.75 4.49 4.05 3krxB1 SER 316 HB2 0.28 0.06 0.13 -0.04 3.95 4.38 3krxB1 SER 316 HB3 -0.00 -0.12 0.00 -0.04 3.93 3.77 3krxB1 CYS 317 H 0.03 0.20 -0.21 -0.55 8.50 7.97 3krxB1 CYS 317 HA 0.07 0.12 0.48 -0.75 4.58 4.50 3krxB1 CYS 317 HB2 0.10 -0.06 0.07 -0.04 2.97 3.04 3krxB1 CYS 317 HB3 0.10 0.40 -0.02 -0.04 2.97 3.41 3krxB1 LEU 318 H 0.11 0.36 0.22 -0.55 8.37 8.51 3krxB1 LEU 318 HA 0.16 0.24 0.53 -0.75 4.35 4.52 3krxB1 LEU 318 HB2 0.13 -0.08 0.09 -0.04 1.64 1.74 3krxB1 LEU 318 HB3 0.11 0.05 0.09 -0.04 1.64 1.85 3krxB1 LEU 318 HG 0.06 -0.10 -0.41 -0.04 1.64 1.14 3krxB1 LEU 318 HD13 0.07 0.01 -0.47 -0.04 0.93 0.50 3krxB1 LEU 318 HD23 0.03 -0.01 -0.39 -0.04 0.89 0.48 3krxB1 GLY 319 H 0.25 0.27 0.16 -0.55 8.43 8.56 3krxB1 GLY 319 HA2 0.21 0.02 0.43 -0.51 4.01 4.16 3krxB1 GLY 319 HA3 0.37 0.09 0.45 -0.51 4.01 4.41 3krxB1 VAL 320 H 0.12 0.17 0.16 -0.55 8.24 8.14 3krxB1 VAL 320 HA -0.04 0.14 0.88 -0.75 4.13 4.35 3krxB1 VAL 320 HB -0.01 0.12 0.09 -0.04 2.12 2.29 3krxB1 VAL 320 HG13 -0.09 0.06 0.06 -0.04 0.97 0.95 3krxB1 VAL 320 HG23 0.04 -0.04 -0.16 -0.04 0.95 0.75 3krxB1 THR 321 H -0.55 0.38 0.25 -0.55 8.28 7.81 3krxB1 THR 321 HA -0.91 0.11 0.58 -0.75 4.39 3.43 3krxB1 THR 321 HB -0.53 -0.08 0.16 -0.04 4.32 3.83 3krxB1 THR 321 HG23 -1.99 0.07 0.01 -0.04 1.22 -0.72 3krxB1 ASP 322 H -0.20 0.18 0.18 -0.55 8.40 8.01 3krxB1 ASP 322 HA -0.07 0.15 0.56 -0.75 4.63 4.51 3krxB1 ASP 322 HB2 -0.07 0.01 0.19 -0.04 2.71 2.79 3krxB1 ASP 322 HB3 -0.04 0.05 0.04 -0.04 2.70 2.70 3krxB1 ASP 323 H -0.14 0.05 -0.08 -0.55 8.40 7.67 3krxB1 ASP 323 HA -0.06 0.22 0.53 -0.75 4.63 4.56 3krxB1 ASP 323 HB2 -0.04 0.06 0.15 -0.04 2.71 2.84 3krxB1 ASP 323 HB3 -0.05 0.05 0.07 -0.04 2.70 2.73 3krxB1 GLY 324 H -0.16 0.23 -0.66 -0.55 8.43 7.30 3krxB1 GLY 324 HA2 -0.10 0.04 0.26 -0.51 4.01 3.71 3krxB1 GLY 324 HA3 -0.06 0.03 0.21 -0.51 4.01 3.67 3krxB1 MET 325 H -0.13 -0.03 -0.47 -0.55 8.47 7.30 3krxB1 MET 325 HA -0.04 0.11 0.34 -0.75 4.52 4.18 3krxB1 MET 325 HB2 -0.09 -0.08 0.06 -0.04 2.15 1.99 3krxB1 MET 325 HB3 -0.04 0.03 -0.05 -0.04 2.03 1.93 3krxB1 MET 325 HG2 -0.05 0.08 -0.03 -0.04 2.63 2.60 3krxB1 MET 325 HG3 -0.03 0.01 0.01 -0.04 2.56 2.51 3krxB1 MET 325 HE3 -0.03 0.00 0.01 -0.04 2.10 2.04 3krxB1 ALA 326 H -0.17 0.00 -0.07 -0.55 8.40 7.62 3krxB1 ALA 326 HA 0.05 0.27 0.89 -0.75 4.34 4.80 3krxB1 ALA 326 HB3 0.09 0.02 -0.12 -0.04 1.41 1.36 3krxB1 VAL 327 H 0.20 0.74 0.34 -0.55 8.24 8.97 3krxB1 VAL 327 HA 0.17 0.14 0.85 -0.75 4.13 4.54 3krxB1 VAL 327 HB 0.16 0.03 0.02 -0.04 2.12 2.29 3krxB1 VAL 327 HG13 0.13 -0.02 -0.29 -0.04 0.97 0.75 3krxB1 VAL 327 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.78 3krxB1 ALA 328 H 0.48 0.45 0.20 -0.55 8.40 8.99 3krxB1 ALA 328 HA 0.39 0.30 0.99 -0.75 4.34 5.28 3krxB1 ALA 328 HB3 0.29 -0.00 -0.08 -0.04 1.41 1.58 3krxB1 THR 329 H 0.44 0.75 0.30 -0.55 8.28 9.22 3krxB1 THR 329 HA 0.21 0.23 1.11 -0.75 4.39 5.19 3krxB1 THR 329 HB 0.32 0.04 -0.01 -0.04 4.32 4.63 3krxB1 THR 329 HG23 0.09 -0.01 -0.16 -0.04 1.22 1.10 3krxB1 GLY 330 H 0.09 0.68 0.19 -0.55 8.43 8.84 3krxB1 GLY 330 HA2 0.03 0.19 0.94 -0.51 4.01 4.67 3krxB1 GLY 330 HA3 0.04 -0.01 0.17 -0.51 4.01 3.70 3krxB1 SER 331 H -0.06 0.39 0.19 -0.55 8.46 8.43 3krxB1 SER 331 HA -0.09 0.16 1.16 -0.75 4.49 4.97 3krxB1 SER 331 HB2 -0.77 0.07 -0.12 -0.04 3.95 3.09 3krxB1 SER 331 HB3 -0.57 0.11 0.04 -0.04 3.93 3.47 3krxB1 TRP 332 H 0.11 0.65 0.16 -0.55 7.97 8.34 3krxB1 TRP 332 HA -0.16 -0.02 0.65 -0.75 4.62 4.34 3krxB1 TRP 332 HB2 -0.07 -0.07 0.08 -0.04 3.23 3.12 3krxB1 TRP 332 HB3 -0.07 0.03 0.11 -0.04 3.23 3.26 3krxB1 TRP 332 HD1 -0.09 0.10 -0.04 -0.04 7.22 7.15 3krxB1 TRP 332 HE1 0.22 0.11 0.04 -0.04 10.20 10.52 3krxB1 TRP 332 HE3 0.03 -0.02 0.06 -0.04 7.59 7.62 3krxB1 TRP 332 HZ2 0.15 0.05 0.02 -0.04 7.44 7.62 3krxB1 TRP 332 HZ3 0.07 0.01 0.04 -0.04 7.13 7.22 3krxB1 TRP 332 HH2 0.08 0.01 0.03 -0.04 7.19 7.27 3krxB1 ASP 333 H 0.07 0.06 -0.32 -0.55 8.40 7.66 3krxB1 ASP 333 HA 0.05 0.20 0.57 -0.75 4.63 4.69 3krxB1 ASP 333 HB2 0.26 0.11 0.09 -0.04 2.71 3.13 3krxB1 ASP 333 HB3 0.08 -0.11 0.01 -0.04 2.70 2.64 3krxB1 SER 334 H -0.02 0.27 -0.45 -0.55 8.46 7.71 3krxB1 SER 334 HA -0.14 0.06 0.07 -0.75 4.49 3.72 3krxB1 SER 334 HB2 -0.23 0.00 -0.18 -0.04 3.95 3.50 3krxB1 SER 334 HB3 -0.23 -0.06 -0.65 -0.04 3.93 2.95 3krxB1 PHE 335 H 0.11 -0.02 -0.27 -0.55 8.34 7.61 3krxB1 PHE 335 HA 0.02 0.28 0.98 -0.75 4.62 5.15 3krxB1 PHE 335 HB2 0.11 -0.11 -0.07 -0.04 3.15 3.04 3krxB1 PHE 335 HB3 -0.02 0.14 -0.01 -0.04 3.06 3.13 3krxB1 PHE 335 HD2 0.03 -0.09 -0.16 -0.04 7.28 7.02 3krxB1 PHE 335 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.29 3krxB1 PHE 335 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.24 3krxB1 LEU 336 H -0.07 0.36 0.25 -0.55 8.37 8.37 3krxB1 LEU 336 HA 0.10 0.24 0.99 -0.75 4.35 4.92 3krxB1 LEU 336 HB2 -0.46 -0.02 0.05 -0.04 1.64 1.17 3krxB1 LEU 336 HB3 -0.18 -0.01 -0.07 -0.04 1.64 1.34 3krxB1 LEU 336 HG 0.00 -0.04 -0.03 -0.04 1.64 1.53 3krxB1 LEU 336 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 3krxB1 LEU 336 HD23 -0.10 -0.01 -0.22 -0.04 0.89 0.52 3krxB1 LYS 337 H 0.16 0.61 0.28 -0.55 8.42 8.91 3krxB1 LYS 337 HA -0.19 0.23 0.81 -0.75 4.32 4.41 3krxB1 LYS 337 HB2 0.07 -0.08 0.02 -0.04 1.87 1.84 3krxB1 LYS 337 HB3 -0.75 0.03 -0.04 -0.04 1.79 1.00 3krxB1 LYS 337 HG2 -0.27 0.07 0.10 -0.04 1.46 1.33 3krxB1 LYS 337 HG3 -0.02 -0.06 -0.46 -0.04 1.46 0.88 3krxB1 LYS 337 HD2 -0.64 -0.06 -0.18 -0.04 1.69 0.78 3krxB1 LYS 337 HD3 -0.72 -0.03 -0.08 -0.04 1.68 0.81 3krxB1 LYS 337 HE2 -0.34 -0.03 -0.03 -0.04 2.99 2.54 3krxB1 LYS 337 HE3 -0.31 -0.01 -0.01 -0.04 2.99 2.61 3krxB1 ILE 338 H -0.18 0.39 0.20 -0.55 8.25 8.12 3krxB1 ILE 338 HA 0.22 0.24 1.11 -0.75 4.18 4.99 3krxB1 ILE 338 HB 0.01 -0.06 0.09 -0.04 1.89 1.89 3krxB1 ILE 338 HG12 -0.05 -0.05 -0.12 -0.04 1.49 1.22 3krxB1 ILE 338 HG13 0.13 0.05 -0.09 -0.04 1.21 1.25 3krxB1 ILE 338 HG23 0.26 0.02 -0.15 -0.04 0.93 1.02 3krxB1 ILE 338 HD13 0.16 0.00 -0.20 -0.04 0.88 0.79 3krxB1 TRP 339 H 0.44 0.84 0.37 -0.55 7.97 9.08 3krxB1 TRP 339 HA 0.01 0.21 1.07 -0.75 4.62 5.15 3krxB1 TRP 339 HB2 0.04 -0.10 -0.07 -0.04 3.23 3.06 3krxB1 TRP 339 HB3 0.01 0.05 -0.20 -0.04 3.23 3.05 3krxB1 TRP 339 HD1 0.08 0.05 -0.23 -0.04 7.22 7.08 3krxB1 TRP 339 HE1 0.07 -0.01 -0.13 -0.04 10.20 10.10 3krxB1 TRP 339 HE3 -0.02 0.10 -0.55 -0.04 7.59 7.08 3krxB1 TRP 339 HZ2 -0.20 -0.02 -0.27 -0.04 7.44 6.91 3krxB1 TRP 339 HZ3 -0.04 0.12 -0.06 -0.04 7.13 7.10 3krxB1 TRP 339 HH2 -0.09 0.06 -0.64 -0.04 7.19 6.48 3krxB1 ASN 340 H 0.16 0.70 0.17 -0.55 8.53 9.01 3krxB1 ASN 340 HA 0.13 0.02 -0.18 -0.75 4.76 3.97 3krxB1 ASN 340 HB2 0.05 0.04 0.20 -0.04 2.88 3.13 3krxB1 ASN 340 HB3 0.08 0.15 0.56 -0.04 2.79 3.54 3krxB1 ASN 340 HD21 0.00 -0.05 -0.01 -0.04 7.03 6.93 3krxB1 ASN 340 HD22 0.02 0.24 0.05 -0.04 7.74 8.01