============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 7 1.000 55.099 9.929 23.523 -99.200 -91.000 PHE 13 1.000 71.491 25.382 29.839 -99.200 -91.000 TYR 18 0.840 75.034 38.096 15.957 -99.200 -91.000 PHE 29 1.000 62.432 24.747 31.082 -99.200 -91.000 HIS 42 0.900 52.268 32.284 21.108 -99.200 -91.000 PHE 43 1.000 50.121 30.022 13.585 -99.200 -91.000 TRP 75 1.040 46.329 15.018 29.238 -99.200 -91.000 TRP6 75 1.020 45.443 15.552 27.113 -99.200 -91.000 HIS 82 0.900 69.913 15.012 32.493 -99.200 -91.000 PHE 86 1.000 69.420 22.783 21.911 -99.200 -91.000 PHE 87 1.000 75.750 24.329 27.387 -99.200 -91.000 TYR 91 0.840 77.412 38.800 11.583 -99.200 -91.000 TYR 100 0.840 71.907 17.939 20.038 -99.200 -91.000 HIS 104 0.900 71.495 7.846 27.348 -99.200 -91.000 PHE 108 1.000 59.650 11.728 25.386 -99.200 -91.000 TYR 116 0.840 54.069 8.987 28.548 -99.200 -91.000 PHE 118 1.000 50.491 6.885 25.166 -99.200 -91.000 PHE 121 1.000 47.246 11.228 28.633 -99.200 -91.000 HIS 128 0.900 54.164 16.258 15.108 -99.200 -91.000 HIS 152 0.900 44.412 3.453 11.880 -99.200 -91.000 TYR 154 0.840 40.683 5.729 21.751 -99.200 -91.000 PHE 160 1.000 57.362 9.994 12.302 -99.200 -91.000 PHE 162 1.000 60.209 10.650 7.201 -99.200 -91.000 TYR 164 0.840 68.831 10.206 8.062 -99.200 -91.000 PHE 176 1.000 67.123 0.169 16.092 -99.200 -91.000 TYR 180 0.840 61.916 7.840 11.229 -99.200 -91.000 TYR 186 0.840 49.673 1.706 13.156 -99.200 -91.000 PHE 191 1.000 54.310 18.552 9.162 -99.200 -91.000 PHE 203 1.000 60.011 4.881 -0.597 -99.200 -91.000 PHE 222 1.000 56.823 8.210 2.514 -99.200 -91.000 TYR 225 0.840 54.861 3.536 4.575 -99.200 -91.000 TRP 229 1.040 47.263 17.536 3.271 -99.200 -91.000 TRP6 229 1.020 47.071 19.666 4.288 -99.200 -91.000 PHE 230 1.000 56.888 13.922 2.236 -99.200 -91.000 HIS 237 0.900 73.573 28.204 -2.466 -99.200 -91.000 TYR 243 0.840 66.205 33.564 -3.185 -99.200 -91.000 TYR 247 0.840 58.811 19.695 0.104 -99.200 -91.000 TYR 249 0.840 55.287 16.708 -3.399 -99.200 -91.000 TYR 254 0.840 55.069 20.023 -6.546 -99.200 -91.000 TYR 274 0.840 56.579 24.120 5.328 -99.200 -91.000 TYR 280 0.840 45.584 28.590 11.650 -99.200 -91.000 TYR 282 0.840 44.178 18.078 7.942 -99.200 -91.000 TRP 286 1.040 43.082 28.369 5.483 -99.200 -91.000 TRP6 286 1.020 44.998 29.396 6.413 -99.200 -91.000 PHE 294 1.000 49.365 31.009 8.189 -99.200 -91.000 HIS 303 0.900 64.619 30.025 8.916 -99.200 -91.000 HIS 319 0.900 51.472 44.041 8.545 -99.200 -91.000 HIS 323 0.900 48.740 45.464 4.337 -99.200 -91.000 HIS 333 0.900 45.250 53.640 16.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ktnA1 SER -2 HA 0.01 0.03 0.18 -0.75 4.49 3.96 3ktnA1 SER -2 HB2 0.01 -0.03 0.14 -0.04 3.95 4.02 3ktnA1 SER -2 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 3ktnA1 LEU -1 H -0.02 0.17 0.11 -0.55 8.37 8.08 3ktnA1 LEU -1 HA 0.01 0.02 0.52 -0.75 4.35 4.15 3ktnA1 LEU -1 HB2 -0.03 0.08 0.16 -0.04 1.64 1.81 3ktnA1 LEU -1 HB3 0.01 -0.04 0.09 -0.04 1.64 1.66 3ktnA1 LEU -1 HG 0.05 0.01 -0.24 -0.04 1.64 1.42 3ktnA1 LEU -1 HD13 0.02 0.00 0.08 -0.04 0.93 0.99 3ktnA1 LEU -1 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.85 3ktnA1 LYS 2 H 0.05 0.11 0.25 -0.55 8.42 8.27 3ktnA1 LYS 2 HA 0.05 0.22 0.84 -0.75 4.32 4.68 3ktnA1 LYS 2 HB2 0.08 -0.14 0.28 -0.04 1.87 2.05 3ktnA1 LYS 2 HB3 0.09 0.05 0.09 -0.04 1.79 1.98 3ktnA1 LYS 2 HG2 0.04 -0.04 0.04 -0.04 1.46 1.45 3ktnA1 LYS 2 HG3 0.04 0.10 0.07 -0.04 1.46 1.62 3ktnA1 LYS 2 HD2 0.07 -0.00 0.02 -0.04 1.69 1.74 3ktnA1 LYS 2 HD3 0.07 0.08 0.07 -0.04 1.68 1.86 3ktnA1 LYS 2 HE2 0.04 -0.04 0.02 -0.04 2.99 2.97 3ktnA1 LYS 2 HE3 0.03 -0.05 0.02 -0.04 2.99 2.94 3ktnA1 ILE 3 H 0.07 0.75 0.33 -0.55 8.25 8.85 3ktnA1 ILE 3 HA 0.10 0.16 1.06 -0.75 4.18 4.75 3ktnA1 ILE 3 HB 0.08 -0.01 0.01 -0.04 1.89 1.93 3ktnA1 ILE 3 HG12 0.08 0.04 -0.30 -0.04 1.49 1.26 3ktnA1 ILE 3 HG13 0.07 0.11 -0.41 -0.04 1.21 0.94 3ktnA1 ILE 3 HG23 0.10 0.00 -0.14 -0.04 0.93 0.86 3ktnA1 ILE 3 HD13 0.10 -0.02 -0.15 -0.04 0.88 0.77 3ktnA1 ALA 4 H 0.13 0.28 0.26 -0.55 8.40 8.53 3ktnA1 ALA 4 HA 0.17 0.25 1.03 -0.75 4.34 5.03 3ktnA1 ALA 4 HB3 0.27 0.00 -0.03 -0.04 1.41 1.62 3ktnA1 ALA 5 H 0.15 0.47 0.38 -0.55 8.40 8.86 3ktnA1 ALA 5 HA 0.19 0.26 0.96 -0.75 4.34 4.99 3ktnA1 ALA 5 HB3 0.07 -0.02 -0.03 -0.04 1.41 1.39 3ktnA1 PHE 6 H 0.26 0.71 0.37 -0.55 8.34 9.12 3ktnA1 PHE 6 HA 0.04 0.30 1.00 -0.75 4.62 5.21 3ktnA1 PHE 6 HB2 0.00 0.04 0.02 -0.04 3.15 3.17 3ktnA1 PHE 6 HB3 0.02 -0.06 0.24 -0.04 3.06 3.23 3ktnA1 PHE 6 HD2 0.04 -0.02 -0.02 -0.04 7.28 7.24 3ktnA1 PHE 6 HE2 -0.47 0.03 -0.10 -0.04 7.38 6.80 3ktnA1 PHE 6 HZ 0.00 -0.01 -0.11 -0.04 7.32 7.17 3ktnA1 GLY 7 H -0.44 0.62 0.24 -0.55 8.43 8.31 3ktnA1 GLY 7 HA2 -0.46 0.06 0.58 -0.51 4.01 3.68 3ktnA1 GLY 7 HA3 -0.28 -0.12 0.33 -0.51 4.01 3.42 3ktnA1 GLU 8 H -0.38 0.01 0.18 -0.55 8.60 7.86 3ktnA1 GLU 8 HA -0.81 0.20 0.91 -0.75 4.29 3.83 3ktnA1 GLU 8 HB2 -0.21 0.02 -0.02 -0.04 2.09 1.84 3ktnA1 GLU 8 HB3 -0.12 -0.12 0.12 -0.04 1.99 1.83 3ktnA1 GLU 8 HG2 -0.02 0.14 -0.15 -0.04 2.34 2.27 3ktnA1 GLU 8 HG3 0.10 -0.03 0.07 -0.04 2.34 2.44 3ktnA1 VAL 9 H -0.14 0.21 0.15 -0.55 8.24 7.92 3ktnA1 VAL 9 HA -0.04 0.28 0.72 -0.75 4.13 4.34 3ktnA1 VAL 9 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 3ktnA1 VAL 9 HG13 0.12 0.04 0.00 -0.04 0.97 1.09 3ktnA1 VAL 9 HG23 -0.07 0.00 -0.20 -0.04 0.95 0.64 3ktnA1 LEU 11 HA -0.68 0.08 0.38 -0.75 4.35 3.38 3ktnA1 LEU 11 HB2 -0.42 -0.02 0.16 -0.04 1.64 1.33 3ktnA1 LEU 11 HB3 -1.13 0.03 -0.11 -0.04 1.64 0.39 3ktnA1 LEU 11 HG -0.67 0.03 -0.05 -0.04 1.64 0.91 3ktnA1 LEU 11 HD13 -0.24 -0.01 -0.06 -0.04 0.93 0.57 3ktnA1 LEU 11 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.71 3ktnA1 ARG 12 H -0.75 0.81 0.36 -0.55 8.46 8.33 3ktnA1 ARG 12 HA -1.32 0.20 1.09 -0.75 4.34 3.56 3ktnA1 ARG 12 HB2 -0.88 -0.15 -0.03 -0.04 1.90 0.80 3ktnA1 ARG 12 HB3 -0.50 0.03 0.13 -0.04 1.80 1.41 3ktnA1 ARG 12 HG2 -0.44 0.09 -0.39 -0.04 1.67 0.89 3ktnA1 ARG 12 HG3 -0.94 0.00 -0.08 -0.04 1.67 0.60 3ktnA1 ARG 12 HD2 0.04 -0.09 -0.10 -0.04 3.22 3.02 3ktnA1 ARG 12 HD3 -0.17 -0.09 -0.07 -0.04 3.22 2.85 3ktnA1 PHE 13 H -0.66 0.58 0.41 -0.55 8.34 8.12 3ktnA1 PHE 13 HA -0.32 0.28 0.91 -0.75 4.62 4.73 3ktnA1 PHE 13 HB2 -1.11 -0.07 0.15 -0.04 3.15 2.08 3ktnA1 PHE 13 HB3 -0.31 -0.00 -0.03 -0.04 3.06 2.68 3ktnA1 PHE 13 HD2 -0.78 0.01 -0.15 -0.04 7.28 6.31 3ktnA1 PHE 13 HE2 -0.26 -0.04 -0.12 -0.04 7.38 6.92 3ktnA1 PHE 13 HZ -0.19 -0.06 -0.10 -0.04 7.32 6.93 3ktnA1 THR 14 H -0.03 0.55 0.28 -0.55 8.28 8.53 3ktnA1 THR 14 HA 0.03 0.29 1.16 -0.75 4.39 5.11 3ktnA1 THR 14 HB -0.06 -0.10 0.08 -0.04 4.32 4.20 3ktnA1 THR 14 HG23 -0.02 0.17 0.06 -0.04 1.22 1.39 3ktnA1 PRO 15 HA 0.01 0.21 0.56 -0.51 4.44 4.72 3ktnA1 PRO 15 HB2 0.01 0.11 -0.06 -0.04 2.28 2.31 3ktnA1 PRO 15 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.96 3ktnA1 PRO 15 HG2 0.05 0.10 -0.06 -0.04 2.03 2.07 3ktnA1 PRO 15 HG3 0.07 -0.00 -0.04 -0.04 2.03 2.01 3ktnA1 PRO 15 HD2 0.04 0.20 0.33 -0.04 3.68 4.22 3ktnA1 PRO 15 HD3 0.10 0.06 0.17 -0.04 3.65 3.93 3ktnA1 PRO 16 HA -0.06 0.15 0.46 -0.51 4.44 4.48 3ktnA1 PRO 16 HB2 -0.04 -0.02 0.01 -0.04 2.28 2.19 3ktnA1 PRO 16 HB3 -0.04 0.03 0.04 -0.04 2.02 2.01 3ktnA1 PRO 16 HG2 -0.02 -0.02 -0.01 -0.04 2.03 1.93 3ktnA1 PRO 16 HG3 -0.02 -0.01 -0.02 -0.04 2.03 1.94 3ktnA1 PRO 16 HD2 -0.01 0.13 0.07 -0.04 3.68 3.83 3ktnA1 PRO 16 HD3 -0.01 0.09 -0.13 -0.04 3.65 3.55 3ktnA1 GLU 17 H -0.12 0.08 0.13 -0.55 8.60 8.14 3ktnA1 GLU 17 HA -0.34 0.04 0.35 -0.75 4.29 3.59 3ktnA1 GLU 17 HB2 -0.04 0.08 -0.10 -0.04 2.09 1.98 3ktnA1 GLU 17 HB3 -0.06 -0.01 0.15 -0.04 1.99 2.03 3ktnA1 GLU 17 HG2 -0.07 0.04 0.04 -0.04 2.34 2.31 3ktnA1 GLU 17 HG3 -0.06 -0.07 -0.11 -0.04 2.34 2.05 3ktnA1 TYR 18 H 0.03 0.02 0.13 -0.55 8.29 7.93 3ktnA1 TYR 18 HA 0.03 0.32 0.85 -0.75 4.56 5.01 3ktnA1 TYR 18 HB2 -0.05 -0.11 0.06 -0.04 3.06 2.93 3ktnA1 TYR 18 HB3 0.03 0.06 0.11 -0.04 2.98 3.14 3ktnA1 TYR 18 HD2 0.04 0.12 0.02 -0.04 7.15 7.29 3ktnA1 TYR 18 HE2 0.10 0.03 0.04 -0.04 6.85 6.98 3ktnA1 LEU 19 H 0.01 0.48 -0.14 -0.55 8.37 8.17 3ktnA1 LEU 19 HA 0.04 0.07 0.32 -0.75 4.35 4.03 3ktnA1 LEU 19 HB2 0.00 0.16 -0.00 -0.04 1.64 1.76 3ktnA1 LEU 19 HB3 0.01 -0.08 0.01 -0.04 1.64 1.54 3ktnA1 LEU 19 HG 0.01 -0.08 -0.02 -0.04 1.64 1.51 3ktnA1 LEU 19 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.80 3ktnA1 LEU 19 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 3ktnA1 LEU 21 HA -0.01 0.10 0.23 -0.75 4.35 3.92 3ktnA1 LEU 21 HB2 -0.06 -0.06 0.09 -0.04 1.64 1.56 3ktnA1 LEU 21 HB3 -0.10 -0.00 -0.04 -0.04 1.64 1.45 3ktnA1 LEU 21 HG 0.01 0.04 0.10 -0.04 1.64 1.75 3ktnA1 LEU 21 HD13 -0.23 -0.01 -0.01 -0.04 0.93 0.64 3ktnA1 LEU 21 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 3ktnA1 GLU 22 H -0.02 0.20 0.15 -0.55 8.60 8.38 3ktnA1 GLU 22 HA -0.03 0.11 0.50 -0.75 4.29 4.11 3ktnA1 GLU 22 HB2 -0.02 0.02 0.12 -0.04 2.09 2.17 3ktnA1 GLU 22 HB3 -0.02 -0.01 0.10 -0.04 1.99 2.02 3ktnA1 GLU 22 HG2 -0.03 0.00 0.04 -0.04 2.34 2.31 3ktnA1 GLU 22 HG3 -0.04 0.00 0.01 -0.04 2.34 2.27 3ktnA1 GLN 23 H -0.01 0.13 -0.33 -0.55 8.47 7.71 3ktnA1 GLN 23 HA -0.01 0.20 0.90 -0.75 4.36 4.69 3ktnA1 GLN 23 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 3ktnA1 GLN 23 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.01 3ktnA1 GLN 23 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.35 3ktnA1 GLN 23 HG3 -0.00 -0.04 -0.07 -0.04 2.39 2.24 3ktnA1 GLN 23 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 3ktnA1 GLN 23 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.63 3ktnA1 THR 24 H -0.01 0.35 -0.06 -0.55 8.28 8.01 3ktnA1 THR 24 HA -0.01 0.11 0.72 -0.75 4.39 4.45 3ktnA1 THR 24 HB -0.01 0.08 -0.22 -0.04 4.32 4.13 3ktnA1 THR 24 HG23 0.00 0.04 -0.10 -0.04 1.22 1.12 3ktnA1 GLU 25 H -0.01 0.10 0.15 -0.55 8.60 8.30 3ktnA1 GLU 25 HA -0.02 0.22 0.66 -0.75 4.29 4.39 3ktnA1 GLU 25 HB2 -0.02 0.01 0.11 -0.04 2.09 2.14 3ktnA1 GLU 25 HB3 -0.02 -0.00 0.05 -0.04 1.99 1.98 3ktnA1 GLU 25 HG2 -0.01 0.03 -0.32 -0.04 2.34 2.00 3ktnA1 GLU 25 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 3ktnA1 GLN 26 H -0.01 -0.07 -0.09 -0.55 8.47 7.76 3ktnA1 GLN 26 HA -0.01 0.07 0.51 -0.75 4.36 4.18 3ktnA1 GLN 26 HB2 -0.01 0.00 0.04 -0.04 2.15 2.14 3ktnA1 GLN 26 HB3 -0.01 0.06 0.02 -0.04 2.02 2.05 3ktnA1 GLN 26 HG2 -0.01 0.03 0.03 -0.04 2.40 2.40 3ktnA1 GLN 26 HG3 -0.01 -0.13 0.08 -0.04 2.39 2.29 3ktnA1 GLN 26 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 3ktnA1 GLN 26 HE22 -0.01 -0.04 0.04 -0.04 7.69 7.64 3ktnA1 LEU 27 H 0.00 0.22 0.24 -0.55 8.37 8.28 3ktnA1 LEU 27 HA 0.02 0.26 0.64 -0.75 4.35 4.52 3ktnA1 LEU 27 HB2 0.04 -0.07 -0.06 -0.04 1.64 1.51 3ktnA1 LEU 27 HB3 0.09 -0.01 -0.00 -0.04 1.64 1.68 3ktnA1 LEU 27 HG 0.03 0.08 -0.63 -0.04 1.64 1.07 3ktnA1 LEU 27 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.70 3ktnA1 LEU 27 HD23 0.13 0.01 -0.25 -0.04 0.89 0.74 3ktnA1 ARG 28 H -0.01 0.69 0.24 -0.55 8.46 8.84 3ktnA1 ARG 28 HA -0.03 0.15 0.69 -0.75 4.34 4.41 3ktnA1 ARG 28 HB2 -0.05 0.10 0.10 -0.04 1.90 2.01 3ktnA1 ARG 28 HB3 -0.07 0.02 0.09 -0.04 1.80 1.81 3ktnA1 ARG 28 HG2 -0.03 0.01 0.03 -0.04 1.67 1.64 3ktnA1 ARG 28 HG3 -0.03 -0.03 -0.15 -0.04 1.67 1.42 3ktnA1 ARG 28 HD2 -0.05 0.01 -0.00 -0.04 3.22 3.14 3ktnA1 ARG 28 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 3ktnA1 ASN 30 HA -0.22 -0.06 0.26 -0.75 4.76 3.99 3ktnA1 ASN 30 HB2 -0.22 -0.06 -0.06 -0.04 2.88 2.50 3ktnA1 ASN 30 HB3 -0.12 0.01 -0.04 -0.04 2.79 2.59 3ktnA1 ASN 30 HD21 -0.07 0.01 -0.02 -0.04 7.03 6.92 3ktnA1 ASN 30 HD22 -0.06 0.00 0.02 -0.04 7.74 7.66 3ktnA1 PHE 31 H 0.05 0.16 0.10 -0.55 8.34 8.10 3ktnA1 PHE 31 HA -0.17 0.14 0.85 -0.75 4.62 4.69 3ktnA1 PHE 31 HB2 -0.10 -0.00 0.17 -0.04 3.15 3.18 3ktnA1 PHE 31 HB3 -0.10 -0.01 0.04 -0.04 3.06 2.95 3ktnA1 PHE 31 HD2 -0.10 -0.01 0.00 -0.04 7.28 7.13 3ktnA1 PHE 31 HE2 -0.08 -0.02 -0.10 -0.04 7.38 7.14 3ktnA1 PHE 31 HZ -0.07 -0.02 -0.05 -0.04 7.32 7.15 3ktnA1 VAL 32 H -0.07 0.27 0.16 -0.55 8.24 8.05 3ktnA1 VAL 32 HA -0.01 0.21 0.73 -0.75 4.13 4.30 3ktnA1 VAL 32 HB 0.01 -0.16 0.04 -0.04 2.12 1.97 3ktnA1 VAL 32 HG13 -0.09 0.01 -0.34 -0.04 0.97 0.52 3ktnA1 VAL 32 HG23 0.03 0.03 -0.21 -0.04 0.95 0.76 3ktnA1 GLY 33 H 0.00 0.19 0.05 -0.55 8.43 8.13 3ktnA1 GLY 33 HA2 0.03 0.04 0.31 -0.51 4.01 3.87 3ktnA1 GLY 33 HA3 -0.02 0.38 0.72 -0.51 4.01 4.58 3ktnA1 THR 34 H -0.02 0.18 0.14 -0.55 8.28 8.03 3ktnA1 THR 34 HA -0.06 0.11 0.40 -0.75 4.39 4.09 3ktnA1 THR 34 HB -0.02 -0.09 0.17 -0.04 4.32 4.34 3ktnA1 THR 34 HG23 -0.04 0.02 -0.15 -0.04 1.22 1.01 3ktnA1 GLY 35 H -0.08 0.07 -0.13 -0.55 8.43 7.74 3ktnA1 GLY 35 HA2 -0.09 0.10 0.28 -0.51 4.01 3.79 3ktnA1 GLY 35 HA3 -0.08 0.06 0.09 -0.51 4.01 3.57 3ktnA1 VAL 36 H -0.07 0.07 -0.50 -0.55 8.24 7.19 3ktnA1 VAL 36 HA -0.06 0.10 0.30 -0.75 4.13 3.72 3ktnA1 VAL 36 HB -0.04 -0.06 -0.15 -0.04 2.12 1.83 3ktnA1 VAL 36 HG13 -0.03 0.06 -0.21 -0.04 0.97 0.74 3ktnA1 VAL 36 HG23 -0.05 0.01 -0.26 -0.04 0.95 0.61 3ktnA1 ASN 37 H -0.06 0.61 -0.06 -0.55 8.53 8.47 3ktnA1 ASN 37 HA -0.09 0.06 0.28 -0.75 4.76 4.26 3ktnA1 ASN 37 HB2 -0.08 -0.04 0.08 -0.04 2.88 2.79 3ktnA1 ASN 37 HB3 -0.09 0.14 -0.02 -0.04 2.79 2.79 3ktnA1 ASN 37 HD21 -0.02 -0.14 -0.15 -0.04 7.03 6.67 3ktnA1 ASN 37 HD22 -0.05 -0.04 -0.05 -0.04 7.74 7.56 3ktnA1 LEU 38 H -0.11 0.46 -0.20 -0.55 8.37 7.97 3ktnA1 LEU 38 HA -0.12 0.10 0.39 -0.75 4.35 3.96 3ktnA1 LEU 38 HB2 -0.24 -0.04 0.06 -0.04 1.64 1.38 3ktnA1 LEU 38 HB3 -0.17 -0.00 0.07 -0.04 1.64 1.49 3ktnA1 LEU 38 HG -0.11 0.06 -0.35 -0.04 1.64 1.20 3ktnA1 LEU 38 HD13 -0.16 -0.01 -0.10 -0.04 0.93 0.62 3ktnA1 LEU 38 HD23 -0.51 -0.02 -0.14 -0.04 0.89 0.18 3ktnA1 LEU 39 H -0.07 0.49 -0.14 -0.55 8.37 8.10 3ktnA1 LEU 39 HA -0.02 0.03 0.29 -0.75 4.35 3.89 3ktnA1 LEU 39 HB2 -0.04 0.07 -0.02 -0.04 1.64 1.62 3ktnA1 LEU 39 HB3 -0.02 -0.03 -0.13 -0.04 1.64 1.42 3ktnA1 LEU 39 HG -0.03 0.13 0.01 -0.04 1.64 1.71 3ktnA1 LEU 39 HD13 0.01 -0.05 -0.28 -0.04 0.93 0.56 3ktnA1 LEU 39 HD23 0.02 -0.01 -0.25 -0.04 0.89 0.62 3ktnA1 ALA 40 H -0.07 0.56 -0.32 -0.55 8.40 8.03 3ktnA1 ALA 40 HA -0.01 0.10 0.32 -0.75 4.34 4.00 3ktnA1 ALA 40 HB3 -0.09 -0.00 0.02 -0.04 1.41 1.30 3ktnA1 ASN 41 H -0.14 0.45 -0.13 -0.55 8.53 8.15 3ktnA1 ASN 41 HA -0.37 0.15 0.53 -0.75 4.76 4.32 3ktnA1 ASN 41 HB2 -0.21 0.10 0.22 -0.04 2.88 2.94 3ktnA1 ASN 41 HB3 -0.21 -0.03 0.12 -0.04 2.79 2.63 3ktnA1 ASN 41 HD21 -0.94 -0.13 -0.09 -0.04 7.03 5.83 3ktnA1 ASN 41 HD22 -1.01 0.04 0.18 -0.04 7.74 6.91 3ktnA1 LEU 42 H -0.09 0.51 -0.12 -0.55 8.37 8.13 3ktnA1 LEU 42 HA 0.14 0.00 0.38 -0.75 4.35 4.12 3ktnA1 LEU 42 HB2 0.03 0.06 0.03 -0.04 1.64 1.72 3ktnA1 LEU 42 HB3 0.11 -0.01 -0.08 -0.04 1.64 1.61 3ktnA1 LEU 42 HG 0.04 0.11 0.02 -0.04 1.64 1.77 3ktnA1 LEU 42 HD13 0.07 -0.03 -0.18 -0.04 0.93 0.74 3ktnA1 LEU 42 HD23 0.29 -0.01 -0.04 -0.04 0.89 1.09 3ktnA1 ALA 43 H -0.01 0.62 -0.26 -0.55 8.40 8.20 3ktnA1 ALA 43 HA 0.01 0.22 0.54 -0.75 4.34 4.36 3ktnA1 ALA 43 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 3ktnA1 HIS 44 H 0.05 0.46 -0.20 -0.55 8.41 8.18 3ktnA1 HIS 44 HA -0.06 0.02 0.54 -0.75 4.63 4.37 3ktnA1 HIS 44 HB2 -0.30 0.14 0.29 -0.04 3.26 3.35 3ktnA1 HIS 44 HB3 -0.16 0.05 0.10 -0.04 3.20 3.15 3ktnA1 HIS 44 HD2 -0.06 -0.11 -0.13 -0.04 6.97 6.63 3ktnA1 HIS 44 HE1 -0.07 0.00 0.04 -0.04 7.75 7.68 3ktnA1 PHE 45 H 0.01 0.31 -0.53 -0.55 8.34 7.57 3ktnA1 PHE 45 HA -0.12 -0.14 0.69 -0.75 4.62 4.29 3ktnA1 PHE 45 HB2 -0.09 0.14 0.13 -0.04 3.15 3.29 3ktnA1 PHE 45 HB3 -0.62 -0.08 0.12 -0.04 3.06 2.45 3ktnA1 PHE 45 HD2 -0.05 -0.06 -0.12 -0.04 7.28 7.01 3ktnA1 PHE 45 HE2 0.09 -0.10 -0.54 -0.04 7.38 6.78 3ktnA1 PHE 45 HZ 0.03 -0.06 -0.20 -0.04 7.32 7.04 3ktnA1 GLN 46 H 0.06 0.37 -0.71 -0.55 8.47 7.64 3ktnA1 GLN 46 HA 0.02 0.17 0.33 -0.75 4.36 4.13 3ktnA1 GLN 46 HB2 0.08 0.18 0.13 -0.04 2.15 2.50 3ktnA1 GLN 46 HB3 0.04 -0.08 0.20 -0.04 2.02 2.14 3ktnA1 GLN 46 HG2 0.01 0.07 -0.03 -0.04 2.40 2.40 3ktnA1 GLN 46 HG3 0.06 -0.03 -0.40 -0.04 2.39 1.98 3ktnA1 GLN 46 HE21 0.05 -0.08 -0.00 -0.04 6.97 6.89 3ktnA1 GLN 46 HE22 0.06 -0.04 -0.04 -0.04 7.69 7.63 3ktnA1 LEU 47 H 0.09 0.43 0.07 -0.55 8.37 8.41 3ktnA1 LEU 47 HA 0.06 0.13 0.79 -0.75 4.35 4.59 3ktnA1 LEU 47 HB2 0.11 -0.06 -0.15 -0.04 1.64 1.50 3ktnA1 LEU 47 HB3 0.08 0.18 0.05 -0.04 1.64 1.91 3ktnA1 LEU 47 HG 0.26 0.03 -0.19 -0.04 1.64 1.70 3ktnA1 LEU 47 HD13 0.18 -0.03 -0.06 -0.04 0.93 0.97 3ktnA1 LEU 47 HD23 0.09 0.02 -0.05 -0.04 0.89 0.91 3ktnA1 GLU 48 H 0.03 0.23 0.09 -0.55 8.60 8.41 3ktnA1 GLU 48 HA -0.01 0.10 0.67 -0.75 4.29 4.29 3ktnA1 GLU 48 HB2 0.02 -0.01 0.15 -0.04 2.09 2.21 3ktnA1 GLU 48 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.94 3ktnA1 GLU 48 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 3ktnA1 GLU 48 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 3ktnA1 THR 49 H -0.03 0.24 0.29 -0.55 8.28 8.23 3ktnA1 THR 49 HA 0.03 0.52 1.11 -0.75 4.39 5.29 3ktnA1 THR 49 HB 0.01 -0.10 0.02 -0.04 4.32 4.20 3ktnA1 THR 49 HG23 0.03 0.08 -0.36 -0.04 1.22 0.93 3ktnA1 ALA 50 H 0.05 0.47 0.34 -0.55 8.40 8.71 3ktnA1 ALA 50 HA -0.11 0.14 0.78 -0.75 4.34 4.40 3ktnA1 ALA 50 HB3 -0.23 0.00 -0.11 -0.04 1.41 1.04 3ktnA1 LEU 51 H -0.02 0.41 0.12 -0.55 8.37 8.33 3ktnA1 LEU 51 HA 0.07 0.15 0.94 -0.75 4.35 4.75 3ktnA1 LEU 51 HB2 -0.02 0.01 -0.14 -0.04 1.64 1.44 3ktnA1 LEU 51 HB3 -0.02 0.03 -0.03 -0.04 1.64 1.57 3ktnA1 LEU 51 HG -0.04 0.02 -0.56 -0.04 1.64 1.02 3ktnA1 LEU 51 HD13 -0.06 0.03 -0.24 -0.04 0.93 0.61 3ktnA1 LEU 51 HD23 -0.08 -0.01 -0.32 -0.04 0.89 0.43 3ktnA1 ILE 52 H 0.12 0.82 0.36 -0.55 8.25 9.00 3ktnA1 ILE 52 HA 0.17 0.29 0.80 -0.75 4.18 4.68 3ktnA1 ILE 52 HB 0.35 -0.07 0.18 -0.04 1.89 2.31 3ktnA1 ILE 52 HG12 -0.12 0.03 -0.15 -0.04 1.49 1.21 3ktnA1 ILE 52 HG13 0.22 -0.01 -0.19 -0.04 1.21 1.19 3ktnA1 ILE 52 HG23 0.27 0.00 -0.09 -0.04 0.93 1.07 3ktnA1 ILE 52 HD13 0.11 -0.01 -0.16 -0.04 0.88 0.78 3ktnA1 THR 53 H 0.23 0.55 0.26 -0.55 8.28 8.77 3ktnA1 THR 53 HA 0.33 0.05 0.48 -0.75 4.39 4.50 3ktnA1 THR 53 HB -0.20 0.07 -0.26 -0.04 4.32 3.88 3ktnA1 THR 53 HG23 -0.01 -0.00 -0.39 -0.04 1.22 0.78 3ktnA1 LYS 54 H 0.28 0.15 0.16 -0.55 8.42 8.45 3ktnA1 LYS 54 HA 0.12 0.32 0.92 -0.75 4.32 4.93 3ktnA1 LYS 54 HB2 0.20 -0.09 -0.40 -0.04 1.87 1.54 3ktnA1 LYS 54 HB3 0.08 0.03 -0.27 -0.04 1.79 1.59 3ktnA1 LYS 54 HG2 0.24 -0.10 -0.37 -0.04 1.46 1.19 3ktnA1 LYS 54 HG3 0.01 0.00 -0.19 -0.04 1.46 1.24 3ktnA1 LYS 54 HD2 -0.03 0.04 -0.37 -0.04 1.69 1.28 3ktnA1 LYS 54 HD3 0.05 0.06 -0.05 -0.04 1.68 1.69 3ktnA1 LYS 54 HE2 -1.10 -0.06 -0.23 -0.04 2.99 1.55 3ktnA1 LYS 54 HE3 -0.37 -0.06 -0.11 -0.04 2.99 2.41 3ktnA1 LEU 55 H 0.05 0.86 0.30 -0.55 8.37 9.03 3ktnA1 LEU 55 HA 0.05 0.07 0.76 -0.75 4.35 4.47 3ktnA1 LEU 55 HB2 -0.01 0.06 -0.04 -0.04 1.64 1.61 3ktnA1 LEU 55 HB3 -0.01 -0.01 0.05 -0.04 1.64 1.63 3ktnA1 LEU 55 HG -0.01 -0.04 -0.41 -0.04 1.64 1.14 3ktnA1 LEU 55 HD13 -0.12 0.02 -0.10 -0.04 0.93 0.69 3ktnA1 LEU 55 HD23 0.02 -0.01 0.11 -0.04 0.89 0.97 3ktnA1 PRO 56 HA 0.04 0.18 0.36 -0.51 4.44 4.50 3ktnA1 PRO 56 HB2 0.04 0.01 -0.12 -0.04 2.28 2.18 3ktnA1 PRO 56 HB3 0.06 -0.10 -0.37 -0.04 2.02 1.56 3ktnA1 PRO 56 HG2 0.03 -0.19 -0.00 -0.04 2.03 1.83 3ktnA1 PRO 56 HG3 0.04 0.11 -0.26 -0.04 2.03 1.89 3ktnA1 PRO 56 HD2 0.03 0.09 0.17 -0.04 3.68 3.93 3ktnA1 PRO 56 HD3 0.05 0.14 0.05 -0.04 3.65 3.86 3ktnA1 ALA 57 H 0.02 0.23 0.07 -0.55 8.40 8.18 3ktnA1 ALA 57 HA 0.01 0.16 0.62 -0.75 4.34 4.38 3ktnA1 ALA 57 HB3 0.01 0.01 0.16 -0.04 1.41 1.55 3ktnA1 ASN 58 H 0.01 0.47 -0.07 -0.55 8.53 8.40 3ktnA1 ASN 58 HA 0.01 0.21 0.55 -0.75 4.76 4.78 3ktnA1 ASN 58 HB2 0.03 -0.06 0.19 -0.04 2.88 2.99 3ktnA1 ASN 58 HB3 0.03 0.16 -0.08 -0.04 2.79 2.86 3ktnA1 ASN 58 HD21 0.05 0.20 0.03 -0.04 7.03 7.27 3ktnA1 ASN 58 HD22 0.04 0.05 0.00 -0.04 7.74 7.79 3ktnA1 ARG 59 H 0.02 0.22 0.15 -0.55 8.46 8.30 3ktnA1 ARG 59 HA 0.01 0.11 0.40 -0.75 4.34 4.10 3ktnA1 ARG 59 HB2 0.02 0.01 0.12 -0.04 1.90 2.01 3ktnA1 ARG 59 HB3 0.02 0.07 0.06 -0.04 1.80 1.90 3ktnA1 ARG 59 HG2 0.01 0.05 0.04 -0.04 1.67 1.73 3ktnA1 ARG 59 HG3 0.01 -0.05 0.09 -0.04 1.67 1.68 3ktnA1 ARG 59 HD2 0.01 0.03 0.03 -0.04 3.22 3.25 3ktnA1 ARG 59 HD3 0.02 -0.01 0.05 -0.04 3.22 3.24 3ktnA1 LEU 60 H 0.04 0.08 -0.20 -0.55 8.37 7.74 3ktnA1 LEU 60 HA 0.11 0.14 0.47 -0.75 4.35 4.31 3ktnA1 LEU 60 HB2 0.07 0.01 0.08 -0.04 1.64 1.75 3ktnA1 LEU 60 HB3 0.06 -0.01 0.04 -0.04 1.64 1.69 3ktnA1 LEU 60 HG 0.18 0.01 -0.13 -0.04 1.64 1.66 3ktnA1 LEU 60 HD13 0.10 0.02 0.01 -0.04 0.93 1.02 3ktnA1 LEU 60 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 3ktnA1 GLY 61 H 0.03 0.04 -0.20 -0.55 8.43 7.75 3ktnA1 GLY 61 HA2 -0.02 0.03 0.43 -0.51 4.01 3.94 3ktnA1 GLY 61 HA3 -0.01 0.41 0.33 -0.51 4.01 4.23 3ktnA1 GLU 62 H -0.02 0.46 -0.16 -0.55 8.60 8.33 3ktnA1 GLU 62 HA -0.07 0.06 0.43 -0.75 4.29 3.95 3ktnA1 GLU 62 HB2 -0.02 0.05 0.12 -0.04 2.09 2.19 3ktnA1 GLU 62 HB3 -0.04 -0.01 -0.02 -0.04 1.99 1.89 3ktnA1 GLU 62 HG2 -0.01 0.10 -0.06 -0.04 2.34 2.32 3ktnA1 GLU 62 HG3 -0.01 -0.04 -0.08 -0.04 2.34 2.17 3ktnA1 ALA 63 H -0.04 0.45 -0.21 -0.55 8.40 8.05 3ktnA1 ALA 63 HA -0.08 0.02 0.46 -0.75 4.34 3.99 3ktnA1 ALA 63 HB3 0.10 0.03 0.12 -0.04 1.41 1.62 3ktnA1 GLY 64 H -0.35 0.38 -0.36 -0.55 8.43 7.55 3ktnA1 GLY 64 HA2 -2.40 0.01 0.41 -0.51 4.01 1.52 3ktnA1 GLY 64 HA3 -0.83 0.06 0.30 -0.51 4.01 3.03 3ktnA1 LYS 65 H -0.24 0.48 -0.10 -0.55 8.42 8.00 3ktnA1 LYS 65 HA -0.17 0.02 0.45 -0.75 4.32 3.87 3ktnA1 LYS 65 HB2 -0.11 0.08 0.12 -0.04 1.87 1.92 3ktnA1 LYS 65 HB3 -0.10 -0.04 0.03 -0.04 1.79 1.64 3ktnA1 LYS 65 HG2 -0.10 -0.06 -0.02 -0.04 1.46 1.24 3ktnA1 LYS 65 HG3 -0.09 0.13 0.01 -0.04 1.46 1.46 3ktnA1 LYS 65 HD2 -0.06 0.01 0.03 -0.04 1.69 1.63 3ktnA1 LYS 65 HD3 -0.03 0.07 -0.07 -0.04 1.68 1.61 3ktnA1 LYS 65 HE2 -0.04 -0.05 -0.07 -0.04 2.99 2.79 3ktnA1 LYS 65 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 3ktnA1 ALA 66 H -0.18 0.47 -0.26 -0.55 8.40 7.88 3ktnA1 ALA 66 HA -0.09 0.01 0.42 -0.75 4.34 3.92 3ktnA1 ALA 66 HB3 -0.08 0.04 0.11 -0.04 1.41 1.43 3ktnA1 ALA 67 H -0.26 0.45 -0.26 -0.55 8.40 7.78 3ktnA1 ALA 67 HA -0.05 0.02 0.44 -0.75 4.34 3.99 3ktnA1 ALA 67 HB3 -0.10 0.04 0.13 -0.04 1.41 1.43 3ktnA1 LEU 68 H -0.17 0.40 -0.21 -0.55 8.37 7.85 3ktnA1 LEU 68 HA -0.07 -0.00 0.37 -0.75 4.35 3.89 3ktnA1 LEU 68 HB2 -0.11 0.14 0.12 -0.04 1.64 1.74 3ktnA1 LEU 68 HB3 -0.08 -0.01 -0.14 -0.04 1.64 1.37 3ktnA1 LEU 68 HG -0.17 0.23 0.00 -0.04 1.64 1.67 3ktnA1 LEU 68 HD13 -0.09 -0.03 -0.12 -0.04 0.93 0.65 3ktnA1 LEU 68 HD23 -0.07 -0.03 -0.13 -0.04 0.89 0.62 3ktnA1 ARG 69 H -0.09 0.46 -0.15 -0.55 8.46 8.13 3ktnA1 ARG 69 HA -0.07 0.23 0.39 -0.75 4.34 4.14 3ktnA1 ARG 69 HB2 -0.07 0.08 0.15 -0.04 1.90 2.03 3ktnA1 ARG 69 HB3 -0.06 -0.05 0.00 -0.04 1.80 1.65 3ktnA1 ARG 69 HG2 -0.08 -0.05 0.06 -0.04 1.67 1.55 3ktnA1 ARG 69 HG3 -0.09 0.22 0.08 -0.04 1.67 1.85 3ktnA1 ARG 69 HD2 -0.06 -0.02 -0.01 -0.04 3.22 3.09 3ktnA1 ARG 69 HD3 -0.07 -0.07 -0.02 -0.04 3.22 3.02 3ktnA1 LYS 70 H -0.05 0.55 -0.12 -0.55 8.42 8.25 3ktnA1 LYS 70 HA -0.03 -0.02 0.37 -0.75 4.32 3.88 3ktnA1 LYS 70 HB2 -0.03 -0.02 0.12 -0.04 1.87 1.90 3ktnA1 LYS 70 HB3 -0.03 0.11 0.15 -0.04 1.79 1.98 3ktnA1 LYS 70 HG2 0.00 0.05 -0.26 -0.04 1.46 1.21 3ktnA1 LYS 70 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.39 3ktnA1 LYS 70 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 3ktnA1 LYS 70 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.62 3ktnA1 LYS 70 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.93 3ktnA1 LYS 70 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 3ktnA1 LEU 71 H -0.02 0.42 -0.35 -0.55 8.37 7.87 3ktnA1 LEU 71 HA 0.10 0.03 0.45 -0.75 4.35 4.18 3ktnA1 LEU 71 HB2 -0.02 0.10 0.09 -0.04 1.64 1.77 3ktnA1 LEU 71 HB3 0.01 -0.07 0.08 -0.04 1.64 1.62 3ktnA1 LEU 71 HG -0.01 0.12 0.05 -0.04 1.64 1.75 3ktnA1 LEU 71 HD13 -0.03 -0.04 -0.08 -0.04 0.93 0.74 3ktnA1 LEU 71 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.76 3ktnA1 GLY 72 H -0.04 0.49 -0.53 -0.55 8.43 7.81 3ktnA1 GLY 72 HA2 -0.06 -0.00 0.26 -0.51 4.01 3.70 3ktnA1 GLY 72 HA3 -0.07 0.12 0.68 -0.51 4.01 4.24 3ktnA1 ILE 73 H -0.05 0.47 -0.04 -0.55 8.25 8.08 3ktnA1 ILE 73 HA -0.06 0.15 0.62 -0.75 4.18 4.13 3ktnA1 ILE 73 HB -0.06 -0.03 -0.10 -0.04 1.89 1.66 3ktnA1 ILE 73 HG12 -0.03 0.02 -0.42 -0.04 1.49 1.01 3ktnA1 ILE 73 HG13 -0.03 0.07 -0.32 -0.04 1.21 0.89 3ktnA1 ILE 73 HG23 -0.05 0.02 -0.27 -0.04 0.93 0.58 3ktnA1 ILE 73 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 3ktnA1 SER 74 H -0.11 0.60 0.28 -0.55 8.46 8.68 3ktnA1 SER 74 HA -0.14 0.06 0.51 -0.75 4.49 4.16 3ktnA1 SER 74 HB2 -0.20 0.12 0.18 -0.04 3.95 4.00 3ktnA1 SER 74 HB3 -0.28 0.07 0.29 -0.04 3.93 3.97 3ktnA1 ASP 75 H -0.14 0.18 0.16 -0.55 8.40 8.06 3ktnA1 ASP 75 HA -0.10 0.18 0.77 -0.75 4.63 4.73 3ktnA1 ASP 75 HB2 -0.08 -0.02 0.16 -0.04 2.71 2.73 3ktnA1 ASP 75 HB3 -0.09 0.10 0.02 -0.04 2.70 2.69 3ktnA1 GLN 76 H -0.29 0.08 -0.17 -0.55 8.47 7.55 3ktnA1 GLN 76 HA -0.12 0.09 0.37 -0.75 4.36 3.94 3ktnA1 GLN 76 HB2 -0.31 0.04 0.01 -0.04 2.15 1.85 3ktnA1 GLN 76 HB3 -0.31 -0.01 0.08 -0.04 2.02 1.74 3ktnA1 GLN 76 HG2 -0.84 -0.08 -0.04 -0.04 2.40 1.40 3ktnA1 GLN 76 HG3 -1.94 0.05 -0.19 -0.04 2.39 0.27 3ktnA1 GLN 76 HE21 -0.56 0.07 -0.05 -0.04 6.97 6.39 3ktnA1 GLN 76 HE22 -0.76 -0.02 -0.04 -0.04 7.69 6.82 3ktnA1 TRP 77 H -0.23 0.10 -0.33 -0.55 7.97 6.96 3ktnA1 TRP 77 HA -0.13 0.20 0.76 -0.75 4.62 4.69 3ktnA1 TRP 77 HB2 -0.31 0.10 -0.12 -0.04 3.23 2.86 3ktnA1 TRP 77 HB3 -0.77 -0.07 0.12 -0.04 3.23 2.46 3ktnA1 TRP 77 HD1 -0.04 0.11 -0.25 -0.04 7.22 7.00 3ktnA1 TRP 77 HE1 0.18 0.02 -0.15 -0.04 10.20 10.21 3ktnA1 TRP 77 HE3 -0.20 -0.02 -0.28 -0.04 7.59 7.05 3ktnA1 TRP 77 HZ2 0.12 0.06 -0.07 -0.04 7.44 7.51 3ktnA1 TRP 77 HZ3 -0.00 0.02 -0.19 -0.04 7.13 6.91 3ktnA1 TRP 77 HH2 0.06 0.13 -0.18 -0.04 7.19 7.16 3ktnA1 VAL 78 H 0.03 0.44 -0.48 -0.55 8.24 7.68 3ktnA1 VAL 78 HA 0.11 0.11 0.75 -0.75 4.13 4.35 3ktnA1 VAL 78 HB -0.01 0.11 0.16 -0.04 2.12 2.34 3ktnA1 VAL 78 HG13 0.00 -0.02 -0.27 -0.04 0.97 0.64 3ktnA1 VAL 78 HG23 -0.02 -0.05 -0.08 -0.04 0.95 0.76 3ktnA1 GLY 79 H 0.13 0.48 0.30 -0.55 8.43 8.80 3ktnA1 GLY 79 HA2 0.05 0.15 0.68 -0.51 4.01 4.38 3ktnA1 GLY 79 HA3 0.04 0.04 0.32 -0.51 4.01 3.91 3ktnA1 GLU 80 H 0.02 0.13 0.19 -0.55 8.60 8.40 3ktnA1 GLU 80 HA 0.02 0.50 0.87 -0.75 4.29 4.92 3ktnA1 GLU 80 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 3ktnA1 GLU 80 HB3 0.01 -0.08 0.07 -0.04 1.99 1.95 3ktnA1 GLU 80 HG2 0.01 0.09 -0.10 -0.04 2.34 2.30 3ktnA1 GLU 80 HG3 0.01 -0.00 0.06 -0.04 2.34 2.36 3ktnA1 LYS 81 H 0.03 0.42 0.07 -0.55 8.42 8.38 3ktnA1 LYS 81 HA 0.01 0.04 0.45 -0.75 4.32 4.06 3ktnA1 LYS 81 HB2 -0.01 0.23 -0.17 -0.04 1.87 1.88 3ktnA1 LYS 81 HB3 0.04 -0.05 -0.29 -0.04 1.79 1.44 3ktnA1 LYS 81 HG2 0.03 0.12 -0.15 -0.04 1.46 1.42 3ktnA1 LYS 81 HG3 0.02 -0.16 0.02 -0.04 1.46 1.30 3ktnA1 LYS 81 HD2 -0.01 0.02 0.08 -0.04 1.69 1.73 3ktnA1 LYS 81 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.59 3ktnA1 LYS 81 HE2 0.00 0.10 -0.18 -0.04 2.99 2.87 3ktnA1 LYS 81 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 3ktnA1 GLY 82 H 0.03 0.13 0.11 -0.55 8.43 8.15 3ktnA1 GLY 82 HA2 0.05 0.07 0.32 -0.51 4.01 3.94 3ktnA1 GLY 82 HA3 0.07 0.03 0.35 -0.51 4.01 3.94 3ktnA1 ASP 83 H 0.09 -0.08 0.25 -0.55 8.40 8.12 3ktnA1 ASP 83 HA 0.06 0.13 0.78 -0.75 4.63 4.84 3ktnA1 ASP 83 HB2 0.08 0.01 -0.00 -0.04 2.71 2.76 3ktnA1 ASP 83 HB3 0.06 0.01 0.06 -0.04 2.70 2.79 3ktnA1 HIS 84 H 0.17 -0.09 0.24 -0.55 8.41 8.18 3ktnA1 HIS 84 HA 0.05 0.22 0.87 -0.75 4.63 5.02 3ktnA1 HIS 84 HB2 0.04 -0.01 -0.02 -0.04 3.26 3.23 3ktnA1 HIS 84 HB3 0.04 0.17 0.02 -0.04 3.20 3.38 3ktnA1 HIS 84 HD2 0.03 -0.18 -0.62 -0.04 6.97 6.15 3ktnA1 HIS 84 HE1 0.06 -0.02 0.02 -0.04 7.75 7.76 3ktnA1 ILE 85 H -0.60 0.31 0.21 -0.55 8.25 7.61 3ktnA1 ILE 85 HA -0.06 0.00 1.00 -0.75 4.18 4.37 3ktnA1 ILE 85 HB -0.10 0.01 0.11 -0.04 1.89 1.86 3ktnA1 ILE 85 HG12 0.03 0.01 0.02 -0.04 1.49 1.51 3ktnA1 ILE 85 HG13 0.00 -0.11 -0.31 -0.04 1.21 0.75 3ktnA1 ILE 85 HG23 0.01 0.13 0.06 -0.04 0.93 1.08 3ktnA1 ILE 85 HD13 0.13 -0.00 -0.11 -0.04 0.88 0.85 3ktnA1 GLY 86 H 0.00 0.04 0.26 -0.55 8.43 8.18 3ktnA1 GLY 86 HA2 0.07 0.28 0.60 -0.51 4.01 4.45 3ktnA1 GLY 86 HA3 0.09 -0.07 0.41 -0.51 4.01 3.93 3ktnA1 SER 87 H 0.16 0.17 0.18 -0.55 8.46 8.42 3ktnA1 SER 87 HA -0.05 0.42 0.70 -0.75 4.49 4.80 3ktnA1 SER 87 HB2 -0.17 0.08 0.11 -0.04 3.95 3.92 3ktnA1 SER 87 HB3 -0.07 0.09 -0.20 -0.04 3.93 3.70 3ktnA1 PHE 88 H -0.38 0.74 0.42 -0.55 8.34 8.56 3ktnA1 PHE 88 HA 0.07 0.15 0.73 -0.75 4.62 4.81 3ktnA1 PHE 88 HB2 -0.38 0.00 -0.11 -0.04 3.15 2.62 3ktnA1 PHE 88 HB3 -0.09 -0.04 -0.17 -0.04 3.06 2.73 3ktnA1 PHE 88 HD2 -0.10 0.08 -0.35 -0.04 7.28 6.88 3ktnA1 PHE 88 HE2 -0.09 -0.03 -0.19 -0.04 7.38 7.02 3ktnA1 PHE 88 HZ -0.09 -0.07 -0.14 -0.04 7.32 6.98 3ktnA1 PHE 89 H 0.38 0.60 0.39 -0.55 8.34 9.16 3ktnA1 PHE 89 HA 0.03 0.25 1.04 -0.75 4.62 5.19 3ktnA1 PHE 89 HB2 0.05 -0.07 0.22 -0.04 3.15 3.30 3ktnA1 PHE 89 HB3 0.03 0.09 0.07 -0.04 3.06 3.21 3ktnA1 PHE 89 HD2 0.04 0.09 -0.03 -0.04 7.28 7.34 3ktnA1 PHE 89 HE2 -0.14 -0.02 -0.09 -0.04 7.38 7.10 3ktnA1 PHE 89 HZ -0.35 -0.03 -0.07 -0.04 7.32 6.83 3ktnA1 ALA 90 H 0.08 0.80 0.39 -0.55 8.40 9.12 3ktnA1 ALA 90 HA 0.13 0.22 1.01 -0.75 4.34 4.95 3ktnA1 ALA 90 HB3 0.13 -0.02 -0.01 -0.04 1.41 1.47 3ktnA1 GLU 91 H 0.08 0.63 0.24 -0.55 8.60 9.00 3ktnA1 GLU 91 HA 0.06 0.30 0.72 -0.75 4.29 4.61 3ktnA1 GLU 91 HB2 0.05 -0.10 0.20 -0.04 2.09 2.20 3ktnA1 GLU 91 HB3 0.05 0.09 0.04 -0.04 1.99 2.13 3ktnA1 GLU 91 HG2 0.05 0.16 0.24 -0.04 2.34 2.75 3ktnA1 GLU 91 HG3 0.08 -0.11 -0.06 -0.04 2.34 2.21 3ktnA1 GLY 93 HA2 0.12 -0.06 -0.06 -0.51 4.01 3.49 3ktnA1 GLY 93 HA3 0.08 0.02 -0.06 -0.51 4.01 3.55 3ktnA1 TYR 94 H 0.10 0.42 0.14 -0.55 8.29 8.40 3ktnA1 TYR 94 HA -0.09 0.11 0.66 -0.75 4.56 4.49 3ktnA1 TYR 94 HB2 -0.35 0.15 -0.21 -0.04 3.06 2.61 3ktnA1 TYR 94 HB3 -0.16 -0.09 0.01 -0.04 2.98 2.70 3ktnA1 TYR 94 HD2 -0.77 0.03 -0.10 -0.04 7.15 6.26 3ktnA1 TYR 94 HE2 -0.23 -0.02 -0.00 -0.04 6.85 6.56 3ktnA1 GLY 95 H -0.51 0.16 0.13 -0.55 8.43 7.66 3ktnA1 GLY 95 HA2 -0.19 0.04 0.35 -0.51 4.01 3.70 3ktnA1 GLY 95 HA3 -0.06 -0.04 0.44 -0.51 4.01 3.84 3ktnA1 ILE 96 H 0.00 0.07 0.21 -0.55 8.25 7.99 3ktnA1 ILE 96 HA -0.02 0.13 0.49 -0.75 4.18 4.02 3ktnA1 ILE 96 HB -0.01 -0.00 0.14 -0.04 1.89 1.98 3ktnA1 ILE 96 HG12 0.01 -0.05 0.10 -0.04 1.49 1.51 3ktnA1 ILE 96 HG13 0.01 0.09 -0.18 -0.04 1.21 1.10 3ktnA1 ILE 96 HG23 -0.01 -0.01 0.03 -0.04 0.93 0.89 3ktnA1 ILE 96 HD13 0.00 -0.01 0.00 -0.04 0.88 0.83 3ktnA1 ARG 97 H 0.03 0.47 -0.17 -0.55 8.46 8.25 3ktnA1 ARG 97 HA 0.02 0.07 0.64 -0.75 4.34 4.32 3ktnA1 ARG 97 HB2 0.04 -0.10 0.11 -0.04 1.90 1.90 3ktnA1 ARG 97 HB3 0.07 -0.01 0.23 -0.04 1.80 2.04 3ktnA1 ARG 97 HG2 0.05 0.15 -0.16 -0.04 1.67 1.67 3ktnA1 ARG 97 HG3 0.03 -0.01 0.02 -0.04 1.67 1.67 3ktnA1 ARG 97 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 3ktnA1 ARG 97 HD3 0.02 -0.08 0.01 -0.04 3.22 3.13 3ktnA1 PRO 98 HA 0.02 0.04 0.43 -0.51 4.44 4.42 3ktnA1 PRO 98 HB2 0.01 0.12 0.01 -0.04 2.28 2.38 3ktnA1 PRO 98 HB3 0.00 -0.03 0.08 -0.04 2.02 2.04 3ktnA1 PRO 98 HG2 0.02 0.01 0.02 -0.04 2.03 2.03 3ktnA1 PRO 98 HG3 0.01 -0.03 0.07 -0.04 2.03 2.04 3ktnA1 PRO 98 HD2 0.01 -0.01 0.28 -0.04 3.68 3.92 3ktnA1 PRO 98 HD3 0.01 0.33 0.29 -0.04 3.65 4.24 3ktnA1 THR 99 H 0.02 -0.01 0.16 -0.55 8.28 7.91 3ktnA1 THR 99 HA 0.05 0.47 1.16 -0.75 4.39 5.32 3ktnA1 THR 99 HB 0.02 -0.19 0.07 -0.04 4.32 4.18 3ktnA1 THR 99 HG23 0.04 -0.03 -0.27 -0.04 1.22 0.91 3ktnA1 GLN 100 H 0.05 0.66 0.30 -0.55 8.47 8.93 3ktnA1 GLN 100 HA 0.02 0.12 0.98 -0.75 4.36 4.72 3ktnA1 GLN 100 HB2 0.04 -0.03 0.16 -0.04 2.15 2.28 3ktnA1 GLN 100 HB3 0.03 -0.04 -0.04 -0.04 2.02 1.93 3ktnA1 GLN 100 HG2 0.03 0.22 -0.25 -0.04 2.40 2.35 3ktnA1 GLN 100 HG3 0.02 -0.03 -0.04 -0.04 2.39 2.30 3ktnA1 GLN 100 HE21 0.01 -0.08 -0.04 -0.04 6.97 6.83 3ktnA1 GLN 100 HE22 0.02 0.11 -0.09 -0.04 7.69 7.69 3ktnA1 VAL 101 H -0.00 0.18 0.15 -0.55 8.24 8.02 3ktnA1 VAL 101 HA 0.04 0.43 1.09 -0.75 4.13 4.95 3ktnA1 VAL 101 HB -0.13 -0.05 0.12 -0.04 2.12 2.02 3ktnA1 VAL 101 HG13 -0.63 -0.02 -0.18 -0.04 0.97 0.11 3ktnA1 VAL 101 HG23 -0.05 -0.00 -0.13 -0.04 0.95 0.73 3ktnA1 THR 102 H 0.10 0.64 0.32 -0.55 8.28 8.79 3ktnA1 THR 102 HA 0.05 0.14 0.99 -0.75 4.39 4.82 3ktnA1 THR 102 HB 0.15 -0.05 0.19 -0.04 4.32 4.56 3ktnA1 THR 102 HG23 0.06 0.02 -0.05 -0.04 1.22 1.22 3ktnA1 TYR 103 H 0.21 0.13 0.15 -0.55 8.29 8.22 3ktnA1 TYR 103 HA 0.24 0.13 0.80 -0.75 4.56 4.98 3ktnA1 TYR 103 HB2 0.08 -0.05 0.13 -0.04 3.06 3.18 3ktnA1 TYR 103 HB3 0.11 0.14 0.11 -0.04 2.98 3.29 3ktnA1 TYR 103 HD2 0.05 0.06 0.00 -0.04 7.15 7.22 3ktnA1 TYR 103 HE2 -0.19 -0.01 -0.07 -0.04 6.85 6.54 3ktnA1 GLN 104 H 0.33 0.65 0.37 -0.55 8.47 9.27 3ktnA1 GLN 104 HA 0.19 0.13 0.77 -0.75 4.36 4.70 3ktnA1 GLN 104 HB2 0.25 0.10 0.06 -0.04 2.15 2.52 3ktnA1 GLN 104 HB3 0.22 -0.14 0.18 -0.04 2.02 2.24 3ktnA1 GLN 104 HG2 0.36 0.04 -0.24 -0.04 2.40 2.52 3ktnA1 GLN 104 HG3 0.40 0.02 -0.10 -0.04 2.39 2.67 3ktnA1 GLN 104 HE21 0.13 -0.02 -0.00 -0.04 6.97 7.03 3ktnA1 GLN 104 HE22 0.24 0.03 -0.02 -0.04 7.69 7.89 3ktnA1 ASN 105 H 0.13 0.13 0.14 -0.55 8.53 8.38 3ktnA1 ASN 105 HA 0.01 0.01 0.42 -0.75 4.76 4.44 3ktnA1 ASN 105 HB2 -0.07 0.06 0.13 -0.04 2.88 2.96 3ktnA1 ASN 105 HB3 -0.05 0.05 0.10 -0.04 2.79 2.85 3ktnA1 ASN 105 HD21 -0.62 -0.01 -0.01 -0.04 7.03 6.35 3ktnA1 ASN 105 HD22 -0.20 0.09 0.03 -0.04 7.74 7.61 3ktnA1 ARG 106 H -0.02 0.03 0.29 -0.55 8.46 8.21 3ktnA1 ARG 106 HA 0.14 0.18 1.01 -0.75 4.34 4.92 3ktnA1 ARG 106 HB2 0.10 0.19 0.07 -0.04 1.90 2.21 3ktnA1 ARG 106 HB3 0.09 0.02 0.11 -0.04 1.80 1.97 3ktnA1 ARG 106 HG2 0.12 -0.06 -0.01 -0.04 1.67 1.68 3ktnA1 ARG 106 HG3 0.13 -0.01 0.07 -0.04 1.67 1.83 3ktnA1 ARG 106 HD2 0.06 0.08 -0.02 -0.04 3.22 3.30 3ktnA1 ARG 106 HD3 -0.04 0.03 -0.00 -0.04 3.22 3.17 3ktnA1 HIS 107 H -0.10 0.06 0.19 -0.55 8.41 8.02 3ktnA1 HIS 107 HA 0.09 0.13 0.48 -0.75 4.63 4.58 3ktnA1 HIS 107 HB2 0.05 0.06 0.12 -0.04 3.26 3.45 3ktnA1 HIS 107 HB3 0.05 0.11 0.16 -0.04 3.20 3.48 3ktnA1 HIS 107 HD2 0.04 0.04 0.10 -0.04 6.97 7.10 3ktnA1 HIS 107 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 3ktnA1 GLN 108 H -0.24 0.04 -0.33 -0.55 8.47 7.39 3ktnA1 GLN 108 HA 0.11 0.22 0.58 -0.75 4.36 4.51 3ktnA1 GLN 108 HB2 -0.21 -0.00 -0.07 -0.04 2.15 1.83 3ktnA1 GLN 108 HB3 -0.04 0.02 0.11 -0.04 2.02 2.07 3ktnA1 GLN 108 HG2 -0.54 -0.12 -0.04 -0.04 2.40 1.66 3ktnA1 GLN 108 HG3 -0.13 0.03 -0.01 -0.04 2.39 2.24 3ktnA1 GLN 108 HE21 0.11 0.03 -0.02 -0.04 6.97 7.05 3ktnA1 GLN 108 HE22 0.05 -0.00 -0.01 -0.04 7.69 7.69 3ktnA1 SER 109 H 0.16 0.22 -0.66 -0.55 8.46 7.64 3ktnA1 SER 109 HA 0.25 0.13 0.31 -0.75 4.49 4.42 3ktnA1 SER 109 HB2 0.13 0.02 0.21 -0.04 3.95 4.27 3ktnA1 SER 109 HB3 0.18 0.10 0.02 -0.04 3.93 4.19 3ktnA1 ALA 110 H 0.12 0.61 0.28 -0.55 8.40 8.87 3ktnA1 ALA 110 HA 0.10 -0.02 0.18 -0.75 4.34 3.84 3ktnA1 ALA 110 HB3 0.10 0.04 -0.14 -0.04 1.41 1.37 3ktnA1 PHE 111 H 0.26 0.08 -0.14 -0.55 8.34 7.99 3ktnA1 PHE 111 HA 0.12 0.11 0.49 -0.75 4.62 4.58 3ktnA1 PHE 111 HB2 0.04 0.07 0.21 -0.04 3.15 3.43 3ktnA1 PHE 111 HB3 0.04 -0.06 0.12 -0.04 3.06 3.12 3ktnA1 PHE 111 HD2 0.04 -0.06 -0.02 -0.04 7.28 7.20 3ktnA1 PHE 111 HE2 -0.55 -0.01 -0.10 -0.04 7.38 6.68 3ktnA1 PHE 111 HZ -0.65 0.01 -0.13 -0.04 7.32 6.51 3ktnA1 GLY 112 H 0.18 -0.00 -0.29 -0.55 8.43 7.77 3ktnA1 GLY 112 HA2 -0.09 -0.04 0.35 -0.51 4.01 3.73 3ktnA1 GLY 112 HA3 0.09 0.11 0.27 -0.51 4.01 3.98 3ktnA1 ILE 113 H 0.06 0.33 -0.47 -0.55 8.25 7.62 3ktnA1 ILE 113 HA 0.04 0.13 0.80 -0.75 4.18 4.39 3ktnA1 ILE 113 HB 0.04 -0.06 0.10 -0.04 1.89 1.93 3ktnA1 ILE 113 HG12 0.07 0.14 -0.08 -0.04 1.49 1.57 3ktnA1 ILE 113 HG13 0.04 0.05 -0.39 -0.04 1.21 0.87 3ktnA1 ILE 113 HG23 0.07 0.04 -0.13 -0.04 0.93 0.88 3ktnA1 ILE 113 HD13 0.05 -0.05 -0.04 -0.04 0.88 0.79 3ktnA1 SER 114 H 0.00 0.32 -0.40 -0.55 8.46 7.83 3ktnA1 SER 114 HA 0.01 0.08 0.74 -0.75 4.49 4.56 3ktnA1 SER 114 HB2 -0.08 -0.02 -0.03 -0.04 3.95 3.78 3ktnA1 SER 114 HB3 0.03 0.09 0.00 -0.04 3.93 4.01 3ktnA1 GLU 115 H 0.01 0.13 0.14 -0.55 8.60 8.34 3ktnA1 GLU 115 HA 0.14 0.35 0.86 -0.75 4.29 4.89 3ktnA1 GLU 115 HB2 0.06 -0.09 0.10 -0.04 2.09 2.11 3ktnA1 GLU 115 HB3 0.05 0.07 -0.02 -0.04 1.99 2.04 3ktnA1 GLU 115 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 3ktnA1 GLU 115 HG3 0.01 -0.10 -0.03 -0.04 2.34 2.18 3ktnA1 ALA 116 H 0.14 0.22 0.12 -0.55 8.40 8.33 3ktnA1 ALA 116 HA 0.33 0.09 0.38 -0.75 4.34 4.38 3ktnA1 ALA 116 HB3 0.15 0.03 0.07 -0.04 1.41 1.62 3ktnA1 LYS 117 H 0.04 0.03 -0.30 -0.55 8.42 7.64 3ktnA1 LYS 117 HA -0.04 0.14 0.41 -0.75 4.32 4.08 3ktnA1 LYS 117 HB2 -0.03 0.04 0.09 -0.04 1.87 1.94 3ktnA1 LYS 117 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.79 3ktnA1 LYS 117 HG2 -0.00 -0.11 -0.06 -0.04 1.46 1.25 3ktnA1 LYS 117 HG3 -0.03 0.07 -0.29 -0.04 1.46 1.16 3ktnA1 LYS 117 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.63 3ktnA1 LYS 117 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 3ktnA1 LYS 117 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3ktnA1 LYS 117 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.91 3ktnA1 ASP 118 H -0.06 0.59 -0.34 -0.55 8.40 8.04 3ktnA1 ASP 118 HA -0.15 0.10 0.59 -0.75 4.63 4.43 3ktnA1 ASP 118 HB2 -0.41 0.12 0.05 -0.04 2.71 2.43 3ktnA1 ASP 118 HB3 -0.32 0.00 0.09 -0.04 2.70 2.44 3ktnA1 TYR 119 H -0.15 0.45 -0.27 -0.55 8.29 7.77 3ktnA1 TYR 119 HA -0.11 0.19 0.94 -0.75 4.56 4.83 3ktnA1 TYR 119 HB2 -1.44 0.04 0.07 -0.04 3.06 1.70 3ktnA1 TYR 119 HB3 -0.69 -0.03 -0.09 -0.04 2.98 2.12 3ktnA1 TYR 119 HD2 0.10 0.03 -0.15 -0.04 7.15 7.08 3ktnA1 TYR 119 HE2 0.27 0.00 -0.31 -0.04 6.85 6.77 3ktnA1 ASP 120 H -0.33 0.23 0.03 -0.55 8.40 7.78 3ktnA1 ASP 120 HA -0.41 0.18 0.69 -0.75 4.63 4.34 3ktnA1 ASP 120 HB2 -0.28 0.09 0.07 -0.04 2.71 2.55 3ktnA1 ASP 120 HB3 -0.86 0.02 0.20 -0.04 2.70 2.02 3ktnA1 PHE 121 H -0.57 0.47 -0.23 -0.55 8.34 7.46 3ktnA1 PHE 121 HA -0.40 0.05 0.27 -0.75 4.62 3.79 3ktnA1 PHE 121 HB2 -0.23 0.01 0.04 -0.04 3.15 2.93 3ktnA1 PHE 121 HB3 -0.26 0.07 -0.03 -0.04 3.06 2.80 3ktnA1 PHE 121 HD2 -0.08 -0.00 -0.04 -0.04 7.28 7.11 3ktnA1 PHE 121 HE2 -0.30 -0.05 -0.00 -0.04 7.38 6.99 3ktnA1 PHE 121 HZ -0.80 -0.05 -0.09 -0.04 7.32 6.34 3ktnA1 GLU 122 H -0.20 0.09 -0.23 -0.55 8.60 7.71 3ktnA1 GLU 122 HA -0.26 0.13 0.34 -0.75 4.29 3.74 3ktnA1 GLU 122 HB2 -0.12 -0.08 0.04 -0.04 2.09 1.89 3ktnA1 GLU 122 HB3 0.03 0.07 -0.03 -0.04 1.99 2.02 3ktnA1 GLU 122 HG2 -0.04 -0.07 0.03 -0.04 2.34 2.22 3ktnA1 GLU 122 HG3 -0.03 0.01 0.01 -0.04 2.34 2.29 3ktnA1 ALA 123 H -0.35 0.08 -0.20 -0.55 8.40 7.37 3ktnA1 ALA 123 HA -0.06 0.08 0.37 -0.75 4.34 3.97 3ktnA1 ALA 123 HB3 -0.20 0.02 0.05 -0.04 1.41 1.24 3ktnA1 PHE 124 H -0.73 0.31 -0.25 -0.55 8.34 7.11 3ktnA1 PHE 124 HA -1.00 0.06 0.37 -0.75 4.62 3.29 3ktnA1 PHE 124 HB2 -0.47 0.04 0.05 -0.04 3.15 2.73 3ktnA1 PHE 124 HB3 -1.34 -0.02 -0.09 -0.04 3.06 1.58 3ktnA1 PHE 124 HD2 -0.68 -0.00 -0.19 -0.04 7.28 6.36 3ktnA1 PHE 124 HE2 -0.12 -0.02 -0.09 -0.04 7.38 7.10 3ktnA1 PHE 124 HZ -0.04 0.01 0.02 -0.04 7.32 7.26 3ktnA1 LEU 125 H -0.22 0.65 0.01 -0.55 8.37 8.26 3ktnA1 LEU 125 HA -0.10 0.02 0.33 -0.75 4.35 3.84 3ktnA1 LEU 125 HB2 -0.70 0.06 0.09 -0.04 1.64 1.05 3ktnA1 LEU 125 HB3 -0.49 0.06 -0.02 -0.04 1.64 1.16 3ktnA1 LEU 125 HG -0.24 -0.03 0.05 -0.04 1.64 1.37 3ktnA1 LEU 125 HD13 -0.52 -0.01 -0.24 -0.04 0.93 0.11 3ktnA1 LEU 125 HD23 -0.17 0.01 -0.04 -0.04 0.89 0.65 3ktnA1 ALA 126 H -0.05 0.25 -0.55 -0.55 8.40 7.50 3ktnA1 ALA 126 HA 0.16 0.07 0.39 -0.75 4.34 4.20 3ktnA1 ALA 126 HB3 0.11 0.01 0.07 -0.04 1.41 1.57 3ktnA1 GLU 127 H 0.13 0.57 -0.42 -0.55 8.60 8.33 3ktnA1 GLU 127 HA 0.16 0.18 0.98 -0.75 4.29 4.86 3ktnA1 GLU 127 HB2 0.57 0.06 0.06 -0.04 2.09 2.74 3ktnA1 GLU 127 HB3 0.33 -0.09 0.13 -0.04 1.99 2.31 3ktnA1 GLU 127 HG2 0.18 -0.01 -0.05 -0.04 2.34 2.43 3ktnA1 GLU 127 HG3 0.22 0.02 -0.25 -0.04 2.34 2.29 3ktnA1 VAL 128 H 0.12 0.46 -0.08 -0.55 8.24 8.20 3ktnA1 VAL 128 HA 0.15 0.13 0.93 -0.75 4.13 4.58 3ktnA1 VAL 128 HB 0.14 0.00 0.02 -0.04 2.12 2.25 3ktnA1 VAL 128 HG13 0.40 -0.02 -0.32 -0.04 0.97 0.99 3ktnA1 VAL 128 HG23 0.06 0.01 -0.10 -0.04 0.95 0.87 3ktnA1 ASP 129 H 0.09 0.50 0.28 -0.55 8.40 8.72 3ktnA1 ASP 129 HA 0.06 0.26 0.77 -0.75 4.63 4.97 3ktnA1 ASP 129 HB2 0.05 -0.00 0.21 -0.04 2.71 2.92 3ktnA1 ASP 129 HB3 0.04 0.01 0.16 -0.04 2.70 2.87 3ktnA1 VAL 131 HA 0.10 -0.04 0.35 -0.75 4.13 3.79 3ktnA1 VAL 131 HB 0.02 -0.02 -0.04 -0.04 2.12 2.04 3ktnA1 VAL 131 HG13 -0.04 0.03 -0.03 -0.04 0.97 0.89 3ktnA1 VAL 131 HG23 0.03 -0.06 -0.32 -0.04 0.95 0.56 3ktnA1 HIS 132 H 0.20 0.62 0.38 -0.55 8.41 9.06 3ktnA1 HIS 132 HA 0.10 0.22 1.03 -0.75 4.63 5.23 3ktnA1 HIS 132 HB2 0.10 0.07 -0.01 -0.04 3.26 3.38 3ktnA1 HIS 132 HB3 0.08 -0.07 0.16 -0.04 3.20 3.32 3ktnA1 HIS 132 HD2 0.06 -0.14 -0.57 -0.04 6.97 6.27 3ktnA1 HIS 132 HE1 0.17 -0.03 -0.27 -0.04 7.75 7.57 3ktnA1 ILE 133 H -0.19 0.88 0.36 -0.55 8.25 8.75 3ktnA1 ILE 133 HA 0.20 0.06 0.93 -0.75 4.18 4.62 3ktnA1 ILE 133 HB 0.08 0.06 0.19 -0.04 1.89 2.18 3ktnA1 ILE 133 HG12 -0.01 -0.06 -0.10 -0.04 1.49 1.29 3ktnA1 ILE 133 HG13 -0.03 0.10 -0.17 -0.04 1.21 1.08 3ktnA1 ILE 133 HG23 0.17 -0.02 -0.11 -0.04 0.93 0.93 3ktnA1 ILE 133 HD13 -0.17 0.04 -0.07 -0.04 0.88 0.64 3ktnA1 CYS 134 H 0.20 0.58 0.31 -0.55 8.50 9.05 3ktnA1 CYS 134 HA 0.19 0.02 0.52 -0.75 4.58 4.56 3ktnA1 CYS 134 HB2 0.06 0.00 0.32 -0.04 2.97 3.31 3ktnA1 CYS 134 HB3 0.06 -0.14 0.12 -0.04 2.97 2.97 3ktnA1 GLY 135 H -0.15 0.19 0.30 -0.55 8.43 8.23 3ktnA1 GLY 135 HA2 -0.01 0.11 0.38 -0.51 4.01 3.98 3ktnA1 GLY 135 HA3 -0.21 0.21 0.44 -0.51 4.01 3.95 3ktnA1 ILE 136 H 0.07 -0.01 -0.41 -0.55 8.25 7.35 3ktnA1 ILE 136 HA 0.13 0.12 0.40 -0.75 4.18 4.08 3ktnA1 ILE 136 HB 0.07 0.01 0.08 -0.04 1.89 2.01 3ktnA1 ILE 136 HG12 0.09 -0.01 -0.02 -0.04 1.49 1.52 3ktnA1 ILE 136 HG13 0.17 -0.02 -0.14 -0.04 1.21 1.18 3ktnA1 ILE 136 HG23 0.08 -0.01 -0.00 -0.04 0.93 0.95 3ktnA1 ILE 136 HD13 0.07 0.02 0.03 -0.04 0.88 0.96 3ktnA1 SER 137 H 0.18 0.54 -0.15 -0.55 8.46 8.49 3ktnA1 SER 137 HA 0.27 -0.06 0.29 -0.75 4.49 4.24 3ktnA1 SER 137 HB2 0.28 0.08 -0.02 -0.04 3.95 4.24 3ktnA1 SER 137 HB3 0.42 0.08 -0.03 -0.04 3.93 4.37 3ktnA1 LEU 138 H 0.17 0.31 -0.37 -0.55 8.37 7.94 3ktnA1 LEU 138 HA 0.11 0.05 0.44 -0.75 4.35 4.19 3ktnA1 LEU 138 HB2 0.15 0.14 0.04 -0.04 1.64 1.93 3ktnA1 LEU 138 HB3 0.13 -0.03 -0.05 -0.04 1.64 1.64 3ktnA1 LEU 138 HG 0.06 -0.04 -0.07 -0.04 1.64 1.56 3ktnA1 LEU 138 HD13 -0.41 -0.01 -0.16 -0.04 0.93 0.31 3ktnA1 LEU 138 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.76 3ktnA1 SER 139 H 0.18 0.27 -0.26 -0.55 8.46 8.11 3ktnA1 SER 139 HA 0.21 0.23 0.94 -0.75 4.49 5.12 3ktnA1 SER 139 HB2 0.18 -0.01 0.04 -0.04 3.95 4.12 3ktnA1 SER 139 HB3 0.25 -0.00 -0.09 -0.04 3.93 4.04 3ktnA1 LEU 140 H 0.15 0.47 0.06 -0.55 8.37 8.50 3ktnA1 LEU 140 HA 0.11 -0.00 0.39 -0.75 4.35 4.10 3ktnA1 LEU 140 HB2 0.17 0.05 0.07 -0.04 1.64 1.89 3ktnA1 LEU 140 HB3 0.10 -0.07 0.14 -0.04 1.64 1.77 3ktnA1 LEU 140 HG 0.13 0.01 -0.12 -0.04 1.64 1.62 3ktnA1 LEU 140 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.92 3ktnA1 LEU 140 HD23 0.25 -0.00 -0.08 -0.04 0.89 1.01 3ktnA1 THR 141 H 0.07 0.21 0.08 -0.55 8.28 8.09 3ktnA1 THR 141 HA 0.06 0.27 0.76 -0.75 4.39 4.72 3ktnA1 THR 141 HB 0.03 -0.09 0.23 -0.04 4.32 4.45 3ktnA1 THR 141 HG23 0.08 0.04 -0.07 -0.04 1.22 1.23 3ktnA1 GLU 142 H 0.05 0.21 0.18 -0.55 8.60 8.49 3ktnA1 GLU 142 HA 0.10 0.16 0.44 -0.75 4.29 4.24 3ktnA1 GLU 142 HB2 0.07 0.06 0.15 -0.04 2.09 2.33 3ktnA1 GLU 142 HB3 0.04 -0.02 0.14 -0.04 1.99 2.12 3ktnA1 GLU 142 HG2 0.05 -0.04 -0.11 -0.04 2.34 2.20 3ktnA1 GLU 142 HG3 0.09 0.05 0.08 -0.04 2.34 2.51 3ktnA1 LYS 143 H 0.04 0.12 -0.13 -0.55 8.42 7.89 3ktnA1 LYS 143 HA 0.05 0.02 0.45 -0.75 4.32 4.08 3ktnA1 LYS 143 HB2 0.02 0.15 0.01 -0.04 1.87 2.01 3ktnA1 LYS 143 HB3 0.04 0.18 -0.25 -0.04 1.79 1.72 3ktnA1 LYS 143 HG2 0.03 -0.06 -0.04 -0.04 1.46 1.36 3ktnA1 LYS 143 HG3 0.03 -0.08 0.02 -0.04 1.46 1.40 3ktnA1 LYS 143 HD2 0.03 0.08 -0.10 -0.04 1.69 1.65 3ktnA1 LYS 143 HD3 0.03 -0.01 -0.27 -0.04 1.68 1.39 3ktnA1 LYS 143 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 3ktnA1 LYS 143 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 3ktnA1 THR 144 H -0.00 0.07 -0.15 -0.55 8.28 7.65 3ktnA1 THR 144 HA 0.02 0.11 0.49 -0.75 4.39 4.25 3ktnA1 THR 144 HB -0.21 -0.08 0.08 -0.04 4.32 4.07 3ktnA1 THR 144 HG23 -0.52 0.04 -0.00 -0.04 1.22 0.69 3ktnA1 ARG 145 H 0.07 0.42 -0.20 -0.55 8.46 8.19 3ktnA1 ARG 145 HA 0.09 0.04 0.36 -0.75 4.34 4.07 3ktnA1 ARG 145 HB2 0.10 0.16 0.09 -0.04 1.90 2.21 3ktnA1 ARG 145 HB3 0.08 -0.01 0.22 -0.04 1.80 2.04 3ktnA1 ARG 145 HG2 0.02 -0.05 -0.20 -0.04 1.67 1.41 3ktnA1 ARG 145 HG3 0.02 -0.08 0.05 -0.04 1.67 1.63 3ktnA1 ARG 145 HD2 -0.03 -0.05 0.03 -0.04 3.22 3.12 3ktnA1 ARG 145 HD3 0.06 0.31 0.11 -0.04 3.22 3.66 3ktnA1 ASP 146 H 0.05 0.67 0.01 -0.55 8.40 8.59 3ktnA1 ASP 146 HA 0.00 0.05 0.41 -0.75 4.63 4.34 3ktnA1 ASP 146 HB2 0.05 0.01 0.17 -0.04 2.71 2.90 3ktnA1 ASP 146 HB3 0.03 -0.06 0.07 -0.04 2.70 2.70 3ktnA1 ALA 147 H 0.08 0.43 -0.36 -0.55 8.40 8.01 3ktnA1 ALA 147 HA 0.08 -0.04 0.51 -0.75 4.34 4.14 3ktnA1 ALA 147 HB3 0.23 0.01 0.02 -0.04 1.41 1.63 3ktnA1 ALA 148 H 0.05 0.56 -0.19 -0.55 8.40 8.28 3ktnA1 ALA 148 HA -0.40 -0.01 0.38 -0.75 4.34 3.56 3ktnA1 ALA 148 HB3 0.14 0.03 0.03 -0.04 1.41 1.56 3ktnA1 LEU 149 H -0.10 0.59 -0.11 -0.55 8.37 8.20 3ktnA1 LEU 149 HA -0.20 0.06 0.38 -0.75 4.35 3.84 3ktnA1 LEU 149 HB2 -0.08 0.03 0.13 -0.04 1.64 1.67 3ktnA1 LEU 149 HB3 -0.11 0.01 -0.01 -0.04 1.64 1.49 3ktnA1 LEU 149 HG -0.06 0.15 0.06 -0.04 1.64 1.75 3ktnA1 LEU 149 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 3ktnA1 LEU 149 HD23 -0.11 0.02 -0.09 -0.04 0.89 0.67 3ktnA1 ILE 150 H -0.16 0.48 -0.17 -0.55 8.25 7.84 3ktnA1 ILE 150 HA -0.19 0.03 0.42 -0.75 4.18 3.68 3ktnA1 ILE 150 HB -0.08 0.08 0.20 -0.04 1.89 2.05 3ktnA1 ILE 150 HG12 -0.05 -0.03 0.06 -0.04 1.49 1.42 3ktnA1 ILE 150 HG13 -0.06 0.14 0.14 -0.04 1.21 1.39 3ktnA1 ILE 150 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 3ktnA1 ILE 150 HD13 0.03 -0.05 -0.00 -0.04 0.88 0.82 3ktnA1 LEU 151 H -0.57 0.53 -0.22 -0.55 8.37 7.56 3ktnA1 LEU 151 HA -0.85 -0.05 0.40 -0.75 4.35 3.10 3ktnA1 LEU 151 HB2 -1.94 -0.05 0.08 -0.04 1.64 -0.31 3ktnA1 LEU 151 HB3 -0.79 0.15 0.16 -0.04 1.64 1.12 3ktnA1 LEU 151 HG -0.43 0.08 -0.30 -0.04 1.64 0.95 3ktnA1 LEU 151 HD13 -0.63 -0.03 -0.00 -0.04 0.93 0.23 3ktnA1 LEU 151 HD23 -0.51 -0.03 -0.09 -0.04 0.89 0.23 3ktnA1 ALA 152 H -0.38 0.52 -0.15 -0.55 8.40 7.85 3ktnA1 ALA 152 HA -0.22 0.06 0.40 -0.75 4.34 3.82 3ktnA1 ALA 152 HB3 -0.26 0.03 0.08 -0.04 1.41 1.22 3ktnA1 GLN 153 H -0.51 0.54 -0.06 -0.55 8.47 7.89 3ktnA1 GLN 153 HA -0.90 0.07 0.40 -0.75 4.36 3.17 3ktnA1 GLN 153 HB2 -0.31 0.06 0.19 -0.04 2.15 2.04 3ktnA1 GLN 153 HB3 -0.24 -0.06 0.01 -0.04 2.02 1.68 3ktnA1 GLN 153 HG2 -0.63 -0.01 0.04 -0.04 2.40 1.76 3ktnA1 GLN 153 HG3 -0.90 0.09 0.09 -0.04 2.39 1.63 3ktnA1 GLN 153 HE21 -0.08 -0.10 -0.09 -0.04 6.97 6.66 3ktnA1 GLN 153 HE22 -0.16 0.07 -0.07 -0.04 7.69 7.50 3ktnA1 LYS 154 H -0.26 0.58 -0.15 -0.55 8.42 8.04 3ktnA1 LYS 154 HA -0.01 -0.03 0.42 -0.75 4.32 3.94 3ktnA1 LYS 154 HB2 -0.24 0.23 0.18 -0.04 1.87 2.00 3ktnA1 LYS 154 HB3 -0.26 0.02 -0.04 -0.04 1.79 1.47 3ktnA1 LYS 154 HG2 -0.09 -0.04 -0.06 -0.04 1.46 1.23 3ktnA1 LYS 154 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 3ktnA1 LYS 154 HD2 -0.06 0.08 -0.02 -0.04 1.69 1.65 3ktnA1 LYS 154 HD3 -0.02 -0.08 -0.07 -0.04 1.68 1.47 3ktnA1 LYS 154 HE2 0.02 -0.08 -0.03 -0.04 2.99 2.86 3ktnA1 LYS 154 HE3 0.02 0.03 -0.02 -0.04 2.99 2.99 3ktnA1 ALA 155 H -0.21 0.76 -0.05 -0.55 8.40 8.35 3ktnA1 ALA 155 HA -0.11 -0.06 0.32 -0.75 4.34 3.74 3ktnA1 ALA 155 HB3 -0.10 0.04 0.04 -0.04 1.41 1.34 3ktnA1 HIS 156 H 0.05 0.52 -0.30 -0.55 8.41 8.13 3ktnA1 HIS 156 HA 0.04 0.11 0.45 -0.75 4.63 4.48 3ktnA1 HIS 156 HB2 0.16 0.09 0.16 -0.04 3.26 3.63 3ktnA1 HIS 156 HB3 0.07 0.11 0.21 -0.04 3.20 3.55 3ktnA1 HIS 156 HD2 0.18 -0.07 -0.04 -0.04 6.97 6.98 3ktnA1 HIS 156 HE1 0.02 -0.02 0.01 -0.04 7.75 7.72 3ktnA1 ALA 157 H 0.08 0.47 -0.03 -0.55 8.40 8.37 3ktnA1 ALA 157 HA -0.09 -0.02 0.43 -0.75 4.34 3.91 3ktnA1 ALA 157 HB3 0.08 -0.01 0.14 -0.04 1.41 1.58 3ktnA1 TYR 158 H 0.31 0.56 -0.12 -0.55 8.29 8.49 3ktnA1 TYR 158 HA -0.05 -0.02 0.44 -0.75 4.56 4.18 3ktnA1 TYR 158 HB2 -0.04 0.08 0.04 -0.04 3.06 3.10 3ktnA1 TYR 158 HB3 -0.02 0.03 0.06 -0.04 2.98 3.01 3ktnA1 TYR 158 HD2 -0.03 0.13 -0.04 -0.04 7.15 7.16 3ktnA1 TYR 158 HE2 -0.04 -0.04 -0.03 -0.04 6.85 6.70 3ktnA1 GLN 159 H -0.02 0.37 -0.93 -0.55 8.47 7.35 3ktnA1 GLN 159 HA -0.05 0.08 0.33 -0.75 4.36 3.97 3ktnA1 GLN 159 HB2 -0.01 0.17 -0.12 -0.04 2.15 2.15 3ktnA1 GLN 159 HB3 -0.01 -0.12 0.24 -0.04 2.02 2.10 3ktnA1 GLN 159 HG2 -0.08 -0.03 0.06 -0.04 2.40 2.30 3ktnA1 GLN 159 HG3 -0.09 0.17 -0.08 -0.04 2.39 2.35 3ktnA1 GLN 159 HE21 -0.03 -0.10 0.02 -0.04 6.97 6.82 3ktnA1 GLN 159 HE22 -0.03 0.01 0.03 -0.04 7.69 7.65 3ktnA1 LYS 160 H 0.05 0.68 -0.06 -0.55 8.42 8.54 3ktnA1 LYS 160 HA 0.04 0.12 0.72 -0.75 4.32 4.45 3ktnA1 LYS 160 HB2 0.01 -0.11 -0.02 -0.04 1.87 1.71 3ktnA1 LYS 160 HB3 0.02 0.02 -0.21 -0.04 1.79 1.59 3ktnA1 LYS 160 HG2 0.10 -0.08 -0.15 -0.04 1.46 1.29 3ktnA1 LYS 160 HG3 -0.01 -0.13 -0.02 -0.04 1.46 1.26 3ktnA1 LYS 160 HD2 0.06 0.07 0.14 -0.04 1.69 1.92 3ktnA1 LYS 160 HD3 0.07 0.03 -0.09 -0.04 1.68 1.65 3ktnA1 LYS 160 HE2 0.19 -0.08 -0.02 -0.04 2.99 3.03 3ktnA1 LYS 160 HE3 0.10 0.35 0.11 -0.04 2.99 3.51 3ktnA1 LYS 161 H 0.03 0.43 0.29 -0.55 8.42 8.62 3ktnA1 LYS 161 HA 0.01 -0.01 0.47 -0.75 4.32 4.03 3ktnA1 LYS 161 HB2 0.04 0.05 0.18 -0.04 1.87 2.09 3ktnA1 LYS 161 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 3ktnA1 LYS 161 HG2 -0.14 -0.06 -0.05 -0.04 1.46 1.17 3ktnA1 LYS 161 HG3 -0.13 -0.06 -0.08 -0.04 1.46 1.16 3ktnA1 LYS 161 HD2 -0.13 -0.08 0.00 -0.04 1.69 1.44 3ktnA1 LYS 161 HD3 -0.02 0.06 0.07 -0.04 1.68 1.75 3ktnA1 LYS 161 HE2 0.05 0.10 0.03 -0.04 2.99 3.12 3ktnA1 LYS 161 HE3 0.15 -0.04 0.00 -0.04 2.99 3.06 3ktnA1 VAL 162 H -0.01 0.07 0.28 -0.55 8.24 8.03 3ktnA1 VAL 162 HA -0.00 0.48 1.16 -0.75 4.13 5.01 3ktnA1 VAL 162 HB 0.00 -0.00 0.28 -0.04 2.12 2.36 3ktnA1 VAL 162 HG13 -0.04 -0.04 -0.12 -0.04 0.97 0.72 3ktnA1 VAL 162 HG23 0.01 0.08 -0.11 -0.04 0.95 0.89 3ktnA1 CYS 163 H 0.01 0.74 0.45 -0.55 8.50 9.15 3ktnA1 CYS 163 HA 0.03 0.29 1.12 -0.75 4.58 5.26 3ktnA1 CYS 163 HB2 0.22 -0.11 0.04 -0.04 2.97 3.08 3ktnA1 CYS 163 HB3 0.36 -0.06 0.02 -0.04 2.97 3.25 3ktnA1 PHE 164 H 0.11 0.57 0.42 -0.55 8.34 8.89 3ktnA1 PHE 164 HA -0.38 0.23 0.89 -0.75 4.62 4.61 3ktnA1 PHE 164 HB2 -0.17 0.10 -0.20 -0.04 3.15 2.83 3ktnA1 PHE 164 HB3 -0.11 0.02 0.01 -0.04 3.06 2.93 3ktnA1 PHE 164 HD2 -0.25 0.09 -0.07 -0.04 7.28 7.01 3ktnA1 PHE 164 HE2 -0.72 -0.06 -0.12 -0.04 7.38 6.43 3ktnA1 PHE 164 HZ -1.54 -0.06 -0.03 -0.04 7.32 5.65 3ktnA1 ASP 165 H -0.70 0.23 0.27 -0.55 8.40 7.65 3ktnA1 ASP 165 HA 0.09 0.24 1.21 -0.75 4.63 5.42 3ktnA1 ASP 165 HB2 0.11 0.10 0.05 -0.04 2.71 2.93 3ktnA1 ASP 165 HB3 0.31 0.03 -0.04 -0.04 2.70 2.96 3ktnA1 PHE 166 H 0.34 0.76 0.39 -0.55 8.34 9.28 3ktnA1 PHE 166 HA 0.21 0.07 0.57 -0.75 4.62 4.72 3ktnA1 PHE 166 HB2 0.17 0.03 0.37 -0.04 3.15 3.67 3ktnA1 PHE 166 HB3 0.25 -0.10 0.09 -0.04 3.06 3.26 3ktnA1 PHE 166 HD2 0.26 0.14 0.00 -0.04 7.28 7.64 3ktnA1 PHE 166 HE2 0.34 0.06 -0.12 -0.04 7.38 7.62 3ktnA1 PHE 166 HZ 0.17 0.09 -0.10 -0.04 7.32 7.45 3ktnA1 ASN 167 H 0.40 0.23 0.06 -0.55 8.53 8.67 3ktnA1 ASN 167 HA 0.14 0.21 0.79 -0.75 4.76 5.14 3ktnA1 ASN 167 HB2 0.07 -0.09 -0.11 -0.04 2.88 2.70 3ktnA1 ASN 167 HB3 0.17 0.07 -0.04 -0.04 2.79 2.95 3ktnA1 ASN 167 HD21 0.03 0.01 -0.01 -0.04 7.03 7.03 3ktnA1 ASN 167 HD22 0.08 -0.00 -0.02 -0.04 7.74 7.76 3ktnA1 TYR 168 H 0.36 0.12 -0.27 -0.55 8.29 7.95 3ktnA1 TYR 168 HA 0.08 0.17 0.70 -0.75 4.56 4.75 3ktnA1 TYR 168 HB2 0.02 0.06 -0.01 -0.04 3.06 3.10 3ktnA1 TYR 168 HB3 0.12 -0.08 0.09 -0.04 2.98 3.07 3ktnA1 TYR 168 HD2 0.01 -0.04 -0.10 -0.04 7.15 6.98 3ktnA1 TYR 168 HE2 0.01 0.01 -0.15 -0.04 6.85 6.67 3ktnA1 ARG 169 H -0.12 0.27 0.02 -0.55 8.46 8.08 3ktnA1 ARG 169 HA -0.28 0.21 0.86 -0.75 4.34 4.38 3ktnA1 ARG 169 HB2 -0.08 0.03 0.10 -0.04 1.90 1.91 3ktnA1 ARG 169 HB3 -0.09 -0.04 -0.00 -0.04 1.80 1.62 3ktnA1 ARG 169 HG2 -0.05 0.05 -0.16 -0.04 1.67 1.47 3ktnA1 ARG 169 HG3 -0.02 0.01 -0.40 -0.04 1.67 1.22 3ktnA1 ARG 169 HD2 -0.02 0.02 -0.05 -0.04 3.22 3.13 3ktnA1 ARG 169 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 3ktnA1 PRO 170 HA -0.28 0.12 0.32 -0.51 4.44 4.09 3ktnA1 PRO 170 HB2 -0.10 -0.04 0.09 -0.04 2.28 2.19 3ktnA1 PRO 170 HB3 -0.04 0.09 0.04 -0.04 2.02 2.06 3ktnA1 PRO 170 HG2 -0.11 0.03 0.04 -0.04 2.03 1.94 3ktnA1 PRO 170 HG3 -0.32 0.07 -0.02 -0.04 2.03 1.73 3ktnA1 PRO 170 HD2 -0.23 0.07 0.16 -0.04 3.68 3.63 3ktnA1 PRO 170 HD3 -0.56 0.34 0.06 -0.04 3.65 3.45 3ktnA1 SER 171 H -0.10 0.08 -0.14 -0.55 8.46 7.75 3ktnA1 SER 171 HA -0.02 0.09 0.36 -0.75 4.49 4.17 3ktnA1 SER 171 HB2 -0.01 0.05 0.02 -0.04 3.95 3.97 3ktnA1 SER 171 HB3 -0.02 0.00 0.09 -0.04 3.93 3.96 3ktnA1 LEU 172 H -0.06 0.30 -0.42 -0.55 8.37 7.64 3ktnA1 LEU 172 HA 0.01 0.18 0.84 -0.75 4.35 4.62 3ktnA1 LEU 172 HB2 -0.03 0.03 0.08 -0.04 1.64 1.68 3ktnA1 LEU 172 HB3 -0.02 -0.03 0.20 -0.04 1.64 1.76 3ktnA1 LEU 172 HG 0.03 0.04 -0.02 -0.04 1.64 1.65 3ktnA1 LEU 172 HD13 0.00 -0.04 -0.21 -0.04 0.93 0.64 3ktnA1 LEU 172 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 3ktnA1 ASN 173 H 0.01 0.58 -0.20 -0.55 8.53 8.38 3ktnA1 ASN 173 HA 0.06 0.09 0.96 -0.75 4.76 5.11 3ktnA1 ASN 173 HB2 0.14 0.06 0.00 -0.04 2.88 3.04 3ktnA1 ASN 173 HB3 0.16 0.02 -0.04 -0.04 2.79 2.89 3ktnA1 ASN 173 HD21 0.17 0.01 -0.11 -0.04 7.03 7.06 3ktnA1 ASN 173 HD22 0.16 -0.09 -0.25 -0.04 7.74 7.52 3ktnA1 THR 174 H 0.06 0.02 0.15 -0.55 8.28 7.97 3ktnA1 THR 174 HA 0.04 0.24 0.67 -0.75 4.39 4.59 3ktnA1 THR 174 HB 0.03 -0.03 0.21 -0.04 4.32 4.49 3ktnA1 THR 174 HG23 0.02 0.05 0.03 -0.04 1.22 1.28 3ktnA1 ALA 175 H 0.04 0.15 0.18 -0.55 8.40 8.22 3ktnA1 ALA 175 HA 0.05 0.19 0.44 -0.75 4.34 4.26 3ktnA1 ALA 175 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 3ktnA1 ASN 176 H 0.04 0.04 -0.02 -0.55 8.53 8.04 3ktnA1 ASN 176 HA 0.05 0.16 0.46 -0.75 4.76 4.67 3ktnA1 ASN 176 HB2 0.02 -0.06 0.11 -0.04 2.88 2.91 3ktnA1 ASN 176 HB3 0.03 0.07 -0.00 -0.04 2.79 2.85 3ktnA1 ASN 176 HD21 0.01 0.05 0.04 -0.04 7.03 7.09 3ktnA1 ASN 176 HD22 0.01 -0.02 0.07 -0.04 7.74 7.75 3ktnA1 SER 177 H 0.05 -0.00 -0.15 -0.55 8.46 7.82 3ktnA1 SER 177 HA 0.11 0.05 0.36 -0.75 4.49 4.26 3ktnA1 SER 177 HB2 0.10 0.10 0.08 -0.04 3.95 4.19 3ktnA1 SER 177 HB3 0.05 -0.04 0.15 -0.04 3.93 4.04 3ktnA1 ALA 178 H 0.09 0.31 -0.45 -0.55 8.40 7.80 3ktnA1 ALA 178 HA 0.04 -0.02 0.37 -0.75 4.34 3.97 3ktnA1 ALA 178 HB3 0.04 0.06 0.09 -0.04 1.41 1.55 3ktnA1 LEU 179 H 0.05 0.22 -0.12 -0.55 8.37 7.98 3ktnA1 LEU 179 HA 0.00 0.10 0.46 -0.75 4.35 4.16 3ktnA1 LEU 179 HB2 0.07 0.05 0.20 -0.04 1.64 1.92 3ktnA1 LEU 179 HB3 0.05 -0.07 0.03 -0.04 1.64 1.61 3ktnA1 LEU 179 HG 0.03 0.18 0.14 -0.04 1.64 1.95 3ktnA1 LEU 179 HD13 0.03 -0.05 -0.00 -0.04 0.93 0.87 3ktnA1 LEU 179 HD23 0.01 0.01 0.02 -0.04 0.89 0.88 3ktnA1 PHE 180 H 0.21 0.44 -0.16 -0.55 8.34 8.27 3ktnA1 PHE 180 HA 0.02 -0.03 0.26 -0.75 4.62 4.13 3ktnA1 PHE 180 HB2 0.02 -0.07 0.06 -0.04 3.15 3.12 3ktnA1 PHE 180 HB3 0.03 0.18 0.17 -0.04 3.06 3.41 3ktnA1 PHE 180 HD2 0.04 0.03 0.05 -0.04 7.28 7.36 3ktnA1 PHE 180 HE2 0.04 0.01 0.02 -0.04 7.38 7.41 3ktnA1 PHE 180 HZ 0.03 -0.04 0.02 -0.04 7.32 7.29 3ktnA1 ARG 182 HA -0.09 -0.13 0.29 -0.75 4.34 3.66 3ktnA1 ARG 182 HB2 -0.06 0.20 0.17 -0.04 1.90 2.17 3ktnA1 ARG 182 HB3 -0.03 0.28 0.20 -0.04 1.80 2.21 3ktnA1 ARG 182 HG2 0.01 -0.05 -0.06 -0.04 1.67 1.53 3ktnA1 ARG 182 HG3 0.03 -0.12 -0.37 -0.04 1.67 1.17 3ktnA1 ARG 182 HD2 0.08 -0.03 -0.01 -0.04 3.22 3.22 3ktnA1 ARG 182 HD3 0.03 0.03 0.13 -0.04 3.22 3.37 3ktnA1 GLN 183 H -0.07 0.56 -0.60 -0.55 8.47 7.81 3ktnA1 GLN 183 HA -0.02 0.00 0.41 -0.75 4.36 4.00 3ktnA1 GLN 183 HB2 -0.26 0.19 0.22 -0.04 2.15 2.25 3ktnA1 GLN 183 HB3 -0.10 -0.09 0.05 -0.04 2.02 1.83 3ktnA1 GLN 183 HG2 -0.02 -0.07 0.03 -0.04 2.40 2.31 3ktnA1 GLN 183 HG3 -0.03 0.28 0.06 -0.04 2.39 2.65 3ktnA1 GLN 183 HE21 0.13 -0.11 -0.07 -0.04 6.97 6.88 3ktnA1 GLN 183 HE22 0.06 0.16 -0.26 -0.04 7.69 7.61 3ktnA1 GLN 184 H -0.16 0.48 0.14 -0.55 8.47 8.38 3ktnA1 GLN 184 HA -0.08 0.05 0.47 -0.75 4.36 4.04 3ktnA1 GLN 184 HB2 0.12 -0.02 -0.05 -0.04 2.15 2.15 3ktnA1 GLN 184 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.98 3ktnA1 GLN 184 HG2 -0.48 0.37 0.10 -0.04 2.40 2.35 3ktnA1 GLN 184 HG3 -0.24 0.04 0.04 -0.04 2.39 2.20 3ktnA1 GLN 184 HE21 -0.47 -0.07 -0.00 -0.04 6.97 6.39 3ktnA1 GLN 184 HE22 -1.86 0.10 0.08 -0.04 7.69 5.98 3ktnA1 TYR 185 H 0.27 0.24 -0.27 -0.55 8.29 7.98 3ktnA1 TYR 185 HA -0.20 -0.01 0.44 -0.75 4.56 4.04 3ktnA1 TYR 185 HB2 0.01 0.21 0.10 -0.04 3.06 3.35 3ktnA1 TYR 185 HB3 -0.06 -0.01 -0.04 -0.04 2.98 2.83 3ktnA1 TYR 185 HD2 -0.19 -0.02 -0.09 -0.04 7.15 6.81 3ktnA1 TYR 185 HE2 0.04 -0.07 -0.03 -0.04 6.85 6.74 3ktnA1 GLU 186 H 0.09 0.62 -0.10 -0.55 8.60 8.66 3ktnA1 GLU 186 HA 0.06 0.01 0.37 -0.75 4.29 3.97 3ktnA1 GLU 186 HB2 0.05 0.10 0.12 -0.04 2.09 2.32 3ktnA1 GLU 186 HB3 0.13 -0.04 0.06 -0.04 1.99 2.10 3ktnA1 GLU 186 HG2 0.23 -0.07 0.02 -0.04 2.34 2.48 3ktnA1 GLU 186 HG3 0.11 0.44 0.07 -0.04 2.34 2.92 3ktnA1 ARG 187 H -0.03 0.25 -0.51 -0.55 8.46 7.62 3ktnA1 ARG 187 HA 0.00 0.07 0.48 -0.75 4.34 4.13 3ktnA1 ARG 187 HB2 -0.05 0.13 0.15 -0.04 1.90 2.09 3ktnA1 ARG 187 HB3 -0.01 -0.09 0.04 -0.04 1.80 1.71 3ktnA1 ARG 187 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.57 3ktnA1 ARG 187 HG3 -0.03 0.42 0.13 -0.04 1.67 2.16 3ktnA1 ARG 187 HD2 -0.04 -0.06 -0.05 -0.04 3.22 3.02 3ktnA1 ARG 187 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.07 3ktnA1 ILE 188 H -0.19 0.27 -0.11 -0.55 8.25 7.67 3ktnA1 ILE 188 HA 0.00 0.15 0.74 -0.75 4.18 4.31 3ktnA1 ILE 188 HB -0.30 -0.03 0.03 -0.04 1.89 1.54 3ktnA1 ILE 188 HG12 -0.38 0.00 -0.14 -0.04 1.49 0.94 3ktnA1 ILE 188 HG13 -0.21 0.01 0.02 -0.04 1.21 0.99 3ktnA1 ILE 188 HG23 -0.96 0.01 -0.05 -0.04 0.93 -0.11 3ktnA1 ILE 188 HD13 -0.39 -0.03 -0.12 -0.04 0.88 0.30 3ktnA1 LEU 189 H -0.33 0.61 0.02 -0.55 8.37 8.12 3ktnA1 LEU 189 HA -0.38 -0.08 0.31 -0.75 4.35 3.44 3ktnA1 LEU 189 HB2 -0.71 0.13 0.07 -0.04 1.64 1.08 3ktnA1 LEU 189 HB3 -1.29 -0.01 -0.06 -0.04 1.64 0.24 3ktnA1 LEU 189 HG -0.37 0.05 0.03 -0.04 1.64 1.32 3ktnA1 LEU 189 HD13 0.02 -0.03 -0.17 -0.04 0.93 0.71 3ktnA1 LEU 189 HD23 -0.06 -0.03 -0.06 -0.04 0.89 0.70 3ktnA1 PRO 190 HA -0.03 0.13 0.46 -0.51 4.44 4.48 3ktnA1 PRO 190 HB2 -0.67 0.01 -0.05 -0.04 2.28 1.54 3ktnA1 PRO 190 HB3 -0.26 -0.02 0.09 -0.04 2.02 1.80 3ktnA1 PRO 190 HG2 -0.06 0.01 0.05 -0.04 2.03 1.99 3ktnA1 PRO 190 HG3 0.21 -0.02 0.03 -0.04 2.03 2.21 3ktnA1 PRO 190 HD2 -0.13 0.17 -0.69 -0.04 3.68 3.00 3ktnA1 PRO 190 HD3 -0.13 0.13 -0.10 -0.04 3.65 3.51 3ktnA1 TYR 191 H -0.15 0.51 -0.44 -0.55 8.29 7.67 3ktnA1 TYR 191 HA -0.31 0.19 0.82 -0.75 4.56 4.51 3ktnA1 TYR 191 HB2 -0.19 0.05 0.01 -0.04 3.06 2.88 3ktnA1 TYR 191 HB3 -0.15 0.01 0.00 -0.04 2.98 2.81 3ktnA1 TYR 191 HD2 -0.26 0.07 0.04 -0.04 7.15 6.95 3ktnA1 TYR 191 HE2 -0.07 0.02 0.02 -0.04 6.85 6.78 3ktnA1 CYS 192 H -0.11 0.36 -0.14 -0.55 8.50 8.06 3ktnA1 CYS 192 HA -0.02 0.08 0.63 -0.75 4.58 4.51 3ktnA1 CYS 192 HB2 -0.06 0.07 -0.05 -0.04 2.97 2.89 3ktnA1 CYS 192 HB3 0.01 -0.06 -0.12 -0.04 2.97 2.75 3ktnA1 ASP 193 H -0.02 0.57 0.40 -0.55 8.40 8.81 3ktnA1 ASP 193 HA -0.00 0.22 0.95 -0.75 4.63 5.04 3ktnA1 ASP 193 HB2 -0.08 0.01 0.25 -0.04 2.71 2.85 3ktnA1 ASP 193 HB3 -0.08 -0.07 0.11 -0.04 2.70 2.61 3ktnA1 ILE 194 H -0.05 0.53 0.43 -0.55 8.25 8.62 3ktnA1 ILE 194 HA 0.02 0.22 1.10 -0.75 4.18 4.77 3ktnA1 ILE 194 HB -0.11 -0.04 0.13 -0.04 1.89 1.83 3ktnA1 ILE 194 HG12 -0.40 0.02 -0.10 -0.04 1.49 0.97 3ktnA1 ILE 194 HG13 -0.36 -0.04 -0.24 -0.04 1.21 0.53 3ktnA1 ILE 194 HG23 -0.21 -0.02 -0.17 -0.04 0.93 0.49 3ktnA1 ILE 194 HD13 -0.95 0.01 -0.11 -0.04 0.88 -0.21 3ktnA1 VAL 195 H 0.07 0.78 0.37 -0.55 8.24 8.91 3ktnA1 VAL 195 HA 0.09 0.27 1.23 -0.75 4.13 4.97 3ktnA1 VAL 195 HB 0.57 0.00 0.08 -0.04 2.12 2.73 3ktnA1 VAL 195 HG13 0.73 -0.03 -0.19 -0.04 0.97 1.45 3ktnA1 VAL 195 HG23 0.22 0.01 -0.28 -0.04 0.95 0.86 3ktnA1 PHE 196 H 0.24 0.66 0.49 -0.55 8.34 9.18 3ktnA1 PHE 196 HA -0.00 0.34 1.12 -0.75 4.62 5.33 3ktnA1 PHE 196 HB2 0.12 -0.10 0.26 -0.04 3.15 3.39 3ktnA1 PHE 196 HB3 0.10 -0.02 0.10 -0.04 3.06 3.20 3ktnA1 PHE 196 HD2 0.18 0.03 -0.13 -0.04 7.28 7.32 3ktnA1 PHE 196 HE2 0.14 0.01 -0.12 -0.04 7.38 7.37 3ktnA1 PHE 196 HZ 0.14 0.05 -0.08 -0.04 7.32 7.39 3ktnA1 GLY 197 H -0.14 0.77 0.43 -0.55 8.43 8.94 3ktnA1 GLY 197 HA2 0.14 0.01 0.49 -0.51 4.01 4.14 3ktnA1 GLY 197 HA3 0.01 0.06 0.43 -0.51 4.01 4.01 3ktnA1 SER 198 H -0.05 0.11 0.20 -0.55 8.46 8.18 3ktnA1 SER 198 HA 0.27 0.31 0.98 -0.75 4.49 5.29 3ktnA1 SER 198 HB2 0.11 -0.02 0.17 -0.04 3.95 4.17 3ktnA1 SER 198 HB3 0.10 0.11 0.03 -0.04 3.93 4.13 3ktnA1 ARG 199 H 0.04 0.22 0.13 -0.55 8.46 8.29 3ktnA1 ARG 199 HA -0.15 0.16 0.37 -0.75 4.34 3.96 3ktnA1 ARG 199 HB2 -0.13 0.08 0.08 -0.04 1.90 1.89 3ktnA1 ARG 199 HB3 -0.05 -0.04 0.12 -0.04 1.80 1.79 3ktnA1 ARG 199 HG2 -0.08 -0.02 -0.33 -0.04 1.67 1.20 3ktnA1 ARG 199 HG3 -0.13 0.06 -0.04 -0.04 1.67 1.52 3ktnA1 ARG 199 HD2 -0.09 0.01 -0.04 -0.04 3.22 3.06 3ktnA1 ARG 199 HD3 -0.05 -0.01 -0.06 -0.04 3.22 3.06 3ktnA1 ARG 200 H -0.01 0.11 -0.09 -0.55 8.46 7.93 3ktnA1 ARG 200 HA -0.02 0.09 0.35 -0.75 4.34 4.01 3ktnA1 ARG 200 HB2 0.03 -0.01 0.02 -0.04 1.90 1.90 3ktnA1 ARG 200 HB3 0.04 0.06 0.03 -0.04 1.80 1.90 3ktnA1 ARG 200 HG2 0.01 0.04 0.03 -0.04 1.67 1.70 3ktnA1 ARG 200 HG3 0.02 -0.05 0.06 -0.04 1.67 1.65 3ktnA1 ARG 200 HD2 0.03 0.01 0.02 -0.04 3.22 3.23 3ktnA1 ARG 200 HD3 0.03 0.03 0.01 -0.04 3.22 3.26 3ktnA1 ASP 201 H -0.08 0.16 -0.59 -0.55 8.40 7.35 3ktnA1 ASP 201 HA 0.01 0.08 0.45 -0.75 4.63 4.42 3ktnA1 ASP 201 HB2 -0.44 0.24 0.18 -0.04 2.71 2.64 3ktnA1 ASP 201 HB3 -0.55 0.05 0.01 -0.04 2.70 2.16 3ktnA1 LEU 202 H -0.33 0.32 -0.06 -0.55 8.37 7.75 3ktnA1 LEU 202 HA -0.41 0.05 0.35 -0.75 4.35 3.59 3ktnA1 LEU 202 HB2 -0.38 0.07 0.09 -0.04 1.64 1.38 3ktnA1 LEU 202 HB3 -0.81 0.04 -0.03 -0.04 1.64 0.80 3ktnA1 LEU 202 HG -0.54 0.06 0.05 -0.04 1.64 1.17 3ktnA1 LEU 202 HD13 -0.81 0.01 -0.10 -0.04 0.93 -0.01 3ktnA1 LEU 202 HD23 -1.56 -0.00 -0.06 -0.04 0.89 -0.78 3ktnA1 VAL 203 H -0.11 0.33 -0.21 -0.55 8.24 7.70 3ktnA1 VAL 203 HA 0.05 0.26 0.39 -0.75 4.13 4.07 3ktnA1 VAL 203 HB -0.02 -0.11 0.07 -0.04 2.12 2.02 3ktnA1 VAL 203 HG13 0.01 0.04 -0.17 -0.04 0.97 0.82 3ktnA1 VAL 203 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.76 3ktnA1 GLU 204 H -0.01 0.49 0.05 -0.55 8.60 8.58 3ktnA1 GLU 204 HA 0.01 0.10 0.48 -0.75 4.29 4.13 3ktnA1 GLU 204 HB2 0.12 0.17 0.15 -0.04 2.09 2.49 3ktnA1 GLU 204 HB3 0.14 -0.03 0.01 -0.04 1.99 2.07 3ktnA1 GLU 204 HG2 0.05 0.02 0.02 -0.04 2.34 2.39 3ktnA1 GLU 204 HG3 0.04 -0.07 0.06 -0.04 2.34 2.33 3ktnA1 LEU 205 H -0.12 0.48 -0.09 -0.55 8.37 8.09 3ktnA1 LEU 205 HA -0.34 0.21 0.96 -0.75 4.35 4.43 3ktnA1 LEU 205 HB2 -0.98 -0.14 0.04 -0.04 1.64 0.52 3ktnA1 LEU 205 HB3 -0.24 0.12 0.19 -0.04 1.64 1.67 3ktnA1 LEU 205 HG -0.24 0.06 -0.24 -0.04 1.64 1.18 3ktnA1 LEU 205 HD13 -0.58 0.02 0.10 -0.04 0.93 0.43 3ktnA1 LEU 205 HD23 -0.44 -0.05 -0.03 -0.04 0.89 0.32 3ktnA1 LEU 206 H -0.04 0.35 0.10 -0.55 8.37 8.24 3ktnA1 LEU 206 HA 0.10 0.14 0.60 -0.75 4.35 4.43 3ktnA1 LEU 206 HB2 0.19 0.10 0.21 -0.04 1.64 2.09 3ktnA1 LEU 206 HB3 0.50 0.00 0.18 -0.04 1.64 2.27 3ktnA1 LEU 206 HG 0.12 -0.06 -0.06 -0.04 1.64 1.59 3ktnA1 LEU 206 HD13 0.16 -0.02 -0.04 -0.04 0.93 0.99 3ktnA1 LEU 206 HD23 0.25 0.02 -0.07 -0.04 0.89 1.04 3ktnA1 GLY 207 H 0.02 0.05 -0.74 -0.55 8.43 7.22 3ktnA1 GLY 207 HA2 0.02 0.12 0.27 -0.51 4.01 3.91 3ktnA1 GLY 207 HA3 0.01 -0.05 0.25 -0.51 4.01 3.71 3ktnA1 PHE 208 H 0.35 0.38 -0.39 -0.55 8.34 8.12 3ktnA1 PHE 208 HA -0.01 0.04 0.35 -0.75 4.62 4.24 3ktnA1 PHE 208 HB2 -0.08 -0.05 -0.36 -0.04 3.15 2.62 3ktnA1 PHE 208 HB3 -0.05 -0.06 -0.21 -0.04 3.06 2.69 3ktnA1 PHE 208 HD2 -0.00 0.04 -0.05 -0.04 7.28 7.23 3ktnA1 PHE 208 HE2 0.20 0.01 -0.06 -0.04 7.38 7.49 3ktnA1 PHE 208 HZ 0.36 0.06 -0.02 -0.04 7.32 7.68 3ktnA1 ILE 209 H 0.03 0.17 0.13 -0.55 8.25 8.02 3ktnA1 ILE 209 HA 0.03 0.21 0.89 -0.75 4.18 4.55 3ktnA1 ILE 209 HB -0.02 -0.06 0.08 -0.04 1.89 1.86 3ktnA1 ILE 209 HG12 -0.03 0.14 -0.17 -0.04 1.49 1.39 3ktnA1 ILE 209 HG13 -0.03 -0.07 -0.03 -0.04 1.21 1.05 3ktnA1 ILE 209 HG23 -0.00 0.00 -0.09 -0.04 0.93 0.79 3ktnA1 ILE 209 HD13 -0.00 0.03 -0.06 -0.04 0.88 0.81 3ktnA1 PRO 210 HA 0.01 0.09 0.56 -0.51 4.44 4.59 3ktnA1 PRO 210 HB2 -0.01 0.02 -0.18 -0.04 2.28 2.07 3ktnA1 PRO 210 HB3 -0.01 0.01 -0.06 -0.04 2.02 1.92 3ktnA1 PRO 210 HG2 -0.00 0.00 -0.00 -0.04 2.03 1.99 3ktnA1 PRO 210 HG3 -0.01 0.02 -0.03 -0.04 2.03 1.97 3ktnA1 PRO 210 HD2 0.01 0.13 0.19 -0.04 3.68 3.96 3ktnA1 PRO 210 HD3 0.02 0.18 0.00 -0.04 3.65 3.81 3ktnA1 ARG 211 H -0.00 0.16 0.08 -0.55 8.46 8.15 3ktnA1 ARG 211 HA -0.00 0.10 0.44 -0.75 4.34 4.12 3ktnA1 ARG 211 HB2 -0.01 -0.02 0.19 -0.04 1.90 2.01 3ktnA1 ARG 211 HB3 -0.00 -0.08 0.06 -0.04 1.80 1.74 3ktnA1 ARG 211 HG2 0.00 0.07 0.04 -0.04 1.67 1.74 3ktnA1 ARG 211 HG3 -0.00 0.03 0.02 -0.04 1.67 1.68 3ktnA1 ARG 211 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 3ktnA1 ARG 211 HD3 -0.00 0.07 -0.01 -0.04 3.22 3.24 3ktnA1 GLU 212 H -0.00 0.29 0.27 -0.55 8.60 8.61 3ktnA1 GLU 212 HA -0.01 0.10 0.33 -0.75 4.29 3.96 3ktnA1 GLU 212 HB2 -0.00 -0.00 0.13 -0.04 2.09 2.17 3ktnA1 GLU 212 HB3 -0.00 0.07 0.13 -0.04 1.99 2.15 3ktnA1 GLU 212 HG2 -0.00 -0.03 0.07 -0.04 2.34 2.33 3ktnA1 GLU 212 HG3 -0.00 0.01 -0.21 -0.04 2.34 2.09 3ktnA1 ASP 213 H -0.00 -0.03 -0.56 -0.55 8.40 7.25 3ktnA1 ASP 213 HA -0.00 0.12 0.56 -0.75 4.63 4.55 3ktnA1 ASP 213 HB2 -0.00 0.01 0.07 -0.04 2.71 2.75 3ktnA1 ASP 213 HB3 -0.00 -0.01 0.02 -0.04 2.70 2.66 3ktnA1 LEU 214 H -0.01 0.53 -0.26 -0.55 8.37 8.09 3ktnA1 LEU 214 HA -0.00 0.15 0.76 -0.75 4.35 4.50 3ktnA1 LEU 214 HB2 -0.01 0.12 0.04 -0.04 1.64 1.75 3ktnA1 LEU 214 HB3 -0.01 -0.18 0.03 -0.04 1.64 1.44 3ktnA1 LEU 214 HG -0.00 -0.08 -0.15 -0.04 1.64 1.37 3ktnA1 LEU 214 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.80 3ktnA1 LEU 214 HD23 -0.00 0.03 -0.08 -0.04 0.89 0.80 3ktnA1 GLU 215 H -0.01 0.18 0.15 -0.55 8.60 8.38 3ktnA1 GLU 215 HA -0.01 0.14 0.45 -0.75 4.29 4.12 3ktnA1 GLU 215 HB2 -0.00 -0.07 0.08 -0.04 2.09 2.05 3ktnA1 GLU 215 HB3 -0.00 0.28 -0.19 -0.04 1.99 2.04 3ktnA1 GLU 215 HG2 -0.00 -0.02 -0.17 -0.04 2.34 2.11 3ktnA1 GLU 215 HG3 -0.00 -0.07 -0.22 -0.04 2.34 2.01 3ktnA1 GLY 216 H -0.01 0.20 0.11 -0.55 8.43 8.19 3ktnA1 GLY 216 HA2 -0.01 0.11 0.32 -0.51 4.01 3.93 3ktnA1 GLY 216 HA3 -0.00 0.06 0.43 -0.51 4.01 3.99 3ktnA1 GLU 217 H 0.01 0.19 0.19 -0.55 8.60 8.44 3ktnA1 GLU 217 HA -0.03 0.07 0.37 -0.75 4.29 3.94 3ktnA1 GLU 217 HB2 0.05 0.04 0.13 -0.04 2.09 2.27 3ktnA1 GLU 217 HB3 0.04 -0.01 0.15 -0.04 1.99 2.13 3ktnA1 GLU 217 HG2 0.02 0.01 -0.24 -0.04 2.34 2.09 3ktnA1 GLU 217 HG3 -0.00 -0.00 -0.01 -0.04 2.34 2.29 3ktnA1 ALA 218 H 0.00 0.16 -0.02 -0.55 8.40 8.00 3ktnA1 ALA 218 HA -0.00 0.08 0.34 -0.75 4.34 4.00 3ktnA1 ALA 218 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 3ktnA1 GLN 219 H -0.02 0.27 -0.52 -0.55 8.47 7.66 3ktnA1 GLN 219 HA -0.03 0.05 0.34 -0.75 4.36 3.98 3ktnA1 GLN 219 HB2 -0.02 -0.07 -0.36 -0.04 2.15 1.66 3ktnA1 GLN 219 HB3 -0.03 0.08 -0.22 -0.04 2.02 1.82 3ktnA1 GLN 219 HG2 -0.04 -0.03 -0.39 -0.04 2.40 1.91 3ktnA1 GLN 219 HG3 -0.02 0.05 -0.18 -0.04 2.39 2.20 3ktnA1 GLN 219 HE21 -0.02 0.01 -0.12 -0.04 6.97 6.80 3ktnA1 GLN 219 HE22 -0.03 -0.03 -0.20 -0.04 7.69 7.39 3ktnA1 GLU 220 H -0.06 0.48 -0.22 -0.55 8.60 8.26 3ktnA1 GLU 220 HA -0.11 -0.02 0.32 -0.75 4.29 3.73 3ktnA1 GLU 220 HB2 -0.08 -0.00 0.03 -0.04 2.09 2.00 3ktnA1 GLU 220 HB3 -0.11 0.13 0.18 -0.04 1.99 2.15 3ktnA1 GLU 220 HG2 -0.11 -0.03 -0.08 -0.04 2.34 2.08 3ktnA1 GLU 220 HG3 -0.18 0.03 -0.27 -0.04 2.34 1.89 3ktnA1 THR 221 H -0.11 0.78 -0.04 -0.55 8.28 8.36 3ktnA1 THR 221 HA -0.23 0.00 0.35 -0.75 4.39 3.76 3ktnA1 THR 221 HB -0.02 0.06 0.02 -0.04 4.32 4.34 3ktnA1 THR 221 HG23 0.10 0.01 -0.14 -0.04 1.22 1.14 3ktnA1 GLU 222 H -0.06 0.51 -0.22 -0.55 8.60 8.29 3ktnA1 GLU 222 HA -0.03 0.05 0.36 -0.75 4.29 3.92 3ktnA1 GLU 222 HB2 -0.02 0.11 0.15 -0.04 2.09 2.29 3ktnA1 GLU 222 HB3 -0.03 0.01 0.15 -0.04 1.99 2.08 3ktnA1 GLU 222 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 3ktnA1 GLU 222 HG3 -0.01 -0.07 -0.00 -0.04 2.34 2.23 3ktnA1 LEU 223 H -0.08 0.49 -0.16 -0.55 8.37 8.07 3ktnA1 LEU 223 HA 0.00 0.06 0.39 -0.75 4.35 4.05 3ktnA1 LEU 223 HB2 -0.04 -0.08 0.03 -0.04 1.64 1.51 3ktnA1 LEU 223 HB3 -0.13 0.13 0.11 -0.04 1.64 1.71 3ktnA1 LEU 223 HG -0.24 -0.01 -0.30 -0.04 1.64 1.05 3ktnA1 LEU 223 HD13 0.06 0.01 -0.13 -0.04 0.93 0.83 3ktnA1 LEU 223 HD23 -0.07 -0.03 -0.19 -0.04 0.89 0.56 3ktnA1 ILE 224 H -0.27 0.41 -0.15 -0.55 8.25 7.69 3ktnA1 ILE 224 HA -0.40 0.01 0.40 -0.75 4.18 3.43 3ktnA1 ILE 224 HB -0.75 0.07 0.08 -0.04 1.89 1.25 3ktnA1 ILE 224 HG12 -0.54 -0.06 -0.08 -0.04 1.49 0.77 3ktnA1 ILE 224 HG13 -0.41 0.07 0.02 -0.04 1.21 0.85 3ktnA1 ILE 224 HG23 -0.77 0.00 -0.23 -0.04 0.93 -0.10 3ktnA1 ILE 224 HD13 -0.59 -0.04 -0.13 -0.04 0.88 0.08 3ktnA1 GLN 225 H -0.16 0.64 -0.01 -0.55 8.47 8.39 3ktnA1 GLN 225 HA -0.03 0.07 0.42 -0.75 4.36 4.06 3ktnA1 GLN 225 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.16 3ktnA1 GLN 225 HB3 0.02 0.12 0.18 -0.04 2.02 2.30 3ktnA1 GLN 225 HG2 0.09 0.13 0.04 -0.04 2.40 2.62 3ktnA1 GLN 225 HG3 -0.03 -0.03 0.07 -0.04 2.39 2.36 3ktnA1 GLN 225 HE21 0.14 -0.20 -0.44 -0.04 6.97 6.42 3ktnA1 GLN 225 HE22 0.19 0.34 -0.17 -0.04 7.69 8.01 3ktnA1 ARG 226 H -0.03 0.18 -0.59 -0.55 8.46 7.47 3ktnA1 ARG 226 HA 0.02 0.02 0.48 -0.75 4.34 4.11 3ktnA1 ARG 226 HB2 0.04 0.36 0.20 -0.04 1.90 2.45 3ktnA1 ARG 226 HB3 0.16 0.03 0.09 -0.04 1.80 2.03 3ktnA1 ARG 226 HG2 0.09 -0.02 -0.04 -0.04 1.67 1.65 3ktnA1 ARG 226 HG3 0.03 -0.03 0.03 -0.04 1.67 1.66 3ktnA1 ARG 226 HD2 0.03 -0.07 -0.02 -0.04 3.22 3.12 3ktnA1 ARG 226 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.17 3ktnA1 PHE 227 H 0.06 0.39 -0.09 -0.55 8.34 8.14 3ktnA1 PHE 227 HA 0.17 0.01 0.24 -0.75 4.62 4.28 3ktnA1 PHE 227 HB2 -1.04 -0.06 0.07 -0.04 3.15 2.08 3ktnA1 PHE 227 HB3 -0.47 0.15 0.17 -0.04 3.06 2.87 3ktnA1 PHE 227 HD2 -0.30 0.06 -0.01 -0.04 7.28 6.99 3ktnA1 PHE 227 HE2 0.06 -0.01 -0.08 -0.04 7.38 7.31 3ktnA1 PHE 227 HZ 0.30 -0.03 -0.09 -0.04 7.32 7.46 3ktnA1 SER 229 HA -0.03 -0.08 0.36 -0.75 4.49 3.98 3ktnA1 SER 229 HB2 -0.02 -0.09 0.06 -0.04 3.95 3.86 3ktnA1 SER 229 HB3 -0.01 -0.01 0.18 -0.04 3.93 4.05 3ktnA1 GLN 230 H -0.10 0.56 -1.05 -0.55 8.47 7.34 3ktnA1 GLN 230 HA -0.18 -0.03 0.41 -0.75 4.36 3.82 3ktnA1 GLN 230 HB2 -0.10 0.01 0.07 -0.04 2.15 2.10 3ktnA1 GLN 230 HB3 -0.27 0.18 0.12 -0.04 2.02 2.00 3ktnA1 GLN 230 HG2 -0.82 0.03 -0.17 -0.04 2.40 1.39 3ktnA1 GLN 230 HG3 -0.28 -0.07 0.05 -0.04 2.39 2.05 3ktnA1 GLN 230 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.84 3ktnA1 GLN 230 HE22 -0.59 0.02 -0.05 -0.04 7.69 7.03 3ktnA1 TYR 231 H -0.15 0.24 0.11 -0.55 8.29 7.94 3ktnA1 TYR 231 HA -0.14 0.18 0.81 -0.75 4.56 4.66 3ktnA1 TYR 231 HB2 -0.33 -0.05 -0.05 -0.04 3.06 2.59 3ktnA1 TYR 231 HB3 -0.18 0.18 -0.06 -0.04 2.98 2.88 3ktnA1 TYR 231 HD2 -0.41 0.13 -0.09 -0.04 7.15 6.73 3ktnA1 TYR 231 HE2 0.20 0.01 -0.02 -0.04 6.85 7.00 3ktnA1 ASN 232 H -0.07 0.13 -0.46 -0.55 8.53 7.59 3ktnA1 ASN 232 HA -0.02 -0.00 0.29 -0.75 4.76 4.28 3ktnA1 ASN 232 HB2 -0.04 0.00 -0.11 -0.04 2.88 2.69 3ktnA1 ASN 232 HB3 -0.02 0.20 0.01 -0.04 2.79 2.94 3ktnA1 ASN 232 HD21 0.02 -0.09 0.04 -0.04 7.03 6.95 3ktnA1 ASN 232 HD22 0.00 0.06 0.04 -0.04 7.74 7.81 3ktnA1 LEU 233 H -0.03 -0.05 -0.36 -0.55 8.37 7.38 3ktnA1 LEU 233 HA 0.02 0.26 0.37 -0.75 4.35 4.25 3ktnA1 LEU 233 HB2 0.03 -0.07 -0.25 -0.04 1.64 1.32 3ktnA1 LEU 233 HB3 0.11 -0.02 -0.18 -0.04 1.64 1.51 3ktnA1 LEU 233 HG -0.12 -0.07 -0.24 -0.04 1.64 1.16 3ktnA1 LEU 233 HD13 -0.16 -0.04 -0.17 -0.04 0.93 0.52 3ktnA1 LEU 233 HD23 -0.03 0.07 -0.22 -0.04 0.89 0.66 3ktnA1 GLU 234 H 0.07 0.54 0.38 -0.55 8.60 9.05 3ktnA1 GLU 234 HA 0.16 0.06 0.77 -0.75 4.29 4.52 3ktnA1 GLU 234 HB2 0.02 0.05 0.16 -0.04 2.09 2.28 3ktnA1 GLU 234 HB3 -0.05 0.09 0.19 -0.04 1.99 2.18 3ktnA1 GLU 234 HG2 -0.08 -0.06 -0.15 -0.04 2.34 2.00 3ktnA1 GLU 234 HG3 0.10 -0.05 0.08 -0.04 2.34 2.42 3ktnA1 TRP 235 H 0.23 0.53 0.38 -0.55 7.97 8.56 3ktnA1 TRP 235 HA 0.15 0.36 1.00 -0.75 4.62 5.37 3ktnA1 TRP 235 HB2 -0.07 -0.04 0.08 -0.04 3.23 3.17 3ktnA1 TRP 235 HB3 -0.00 -0.07 -0.08 -0.04 3.23 3.04 3ktnA1 TRP 235 HD1 0.13 0.55 -0.10 -0.04 7.22 7.77 3ktnA1 TRP 235 HE1 0.16 -0.04 -0.06 -0.04 10.20 10.22 3ktnA1 TRP 235 HE3 0.04 -0.05 -0.15 -0.04 7.59 7.39 3ktnA1 TRP 235 HZ2 0.16 0.04 -0.11 -0.04 7.44 7.49 3ktnA1 TRP 235 HZ3 0.19 0.16 -0.09 -0.04 7.13 7.35 3ktnA1 TRP 235 HH2 0.18 0.02 -0.25 -0.04 7.19 7.10 3ktnA1 PHE 236 H 0.37 0.61 0.28 -0.55 8.34 9.05 3ktnA1 PHE 236 HA 0.18 0.30 0.98 -0.75 4.62 5.32 3ktnA1 PHE 236 HB2 0.24 0.07 -0.16 -0.04 3.15 3.26 3ktnA1 PHE 236 HB3 0.27 -0.08 0.03 -0.04 3.06 3.24 3ktnA1 PHE 236 HD2 0.30 -0.02 -0.15 -0.04 7.28 7.38 3ktnA1 PHE 236 HE2 0.03 -0.09 -0.26 -0.04 7.38 7.02 3ktnA1 PHE 236 HZ -0.18 -0.12 -0.50 -0.04 7.32 6.48 3ktnA1 ALA 237 H -0.33 0.63 0.44 -0.55 8.40 8.60 3ktnA1 ALA 237 HA 0.16 0.21 1.02 -0.75 4.34 4.97 3ktnA1 ALA 237 HB3 0.17 -0.01 0.05 -0.04 1.41 1.58 3ktnA1 GLY 238 H -0.43 0.59 0.46 -0.55 8.43 8.50 3ktnA1 GLY 238 HA2 -0.09 0.01 0.50 -0.51 4.01 3.92 3ktnA1 GLY 238 HA3 -0.26 0.18 0.49 -0.51 4.01 3.91 3ktnA1 THR 239 H -0.29 0.20 0.23 -0.55 8.28 7.87 3ktnA1 THR 239 HA -0.55 0.27 1.20 -0.75 4.39 4.56 3ktnA1 THR 239 HB -0.28 0.05 -0.00 -0.04 4.32 4.04 3ktnA1 THR 239 HG23 -1.14 -0.02 -0.22 -0.04 1.22 -0.20 3ktnA1 THR 240 H -0.03 0.80 0.38 -0.55 8.28 8.89 3ktnA1 THR 240 HA 0.08 0.11 1.00 -0.75 4.39 4.82 3ktnA1 THR 240 HB 0.21 -0.04 -0.06 -0.04 4.32 4.39 3ktnA1 THR 240 HG23 0.16 0.00 -0.02 -0.04 1.22 1.32 3ktnA1 ARG 241 H 0.05 0.13 0.18 -0.55 8.46 8.27 3ktnA1 ARG 241 HA 0.04 0.33 0.98 -0.75 4.34 4.94 3ktnA1 ARG 241 HB2 0.04 -0.06 0.13 -0.04 1.90 1.97 3ktnA1 ARG 241 HB3 0.03 0.08 0.05 -0.04 1.80 1.93 3ktnA1 ARG 241 HG2 -0.00 0.09 -0.02 -0.04 1.67 1.69 3ktnA1 ARG 241 HG3 0.01 -0.12 -0.12 -0.04 1.67 1.39 3ktnA1 ARG 241 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.16 3ktnA1 ARG 241 HD3 0.03 0.05 -0.04 -0.04 3.22 3.22 3ktnA1 SER 242 H 0.12 0.57 0.35 -0.55 8.46 8.95 3ktnA1 SER 242 HA 0.16 0.16 0.76 -0.75 4.49 4.81 3ktnA1 SER 242 HB2 0.04 -0.02 0.02 -0.04 3.95 3.94 3ktnA1 SER 242 HB3 0.06 0.02 -0.22 -0.04 3.93 3.75 3ktnA1 HIS 243 H 0.03 0.21 0.11 -0.55 8.41 8.22 3ktnA1 HIS 243 HA 0.18 0.15 0.90 -0.75 4.63 5.10 3ktnA1 HIS 243 HB2 0.03 0.19 0.04 -0.04 3.26 3.48 3ktnA1 HIS 243 HB3 0.03 -0.02 -0.15 -0.04 3.20 3.01 3ktnA1 HIS 243 HD2 0.02 0.04 -0.13 -0.04 6.97 6.85 3ktnA1 HIS 243 HE1 0.02 -0.01 0.00 -0.04 7.75 7.71 3ktnA1 SER 244 H 0.30 0.30 0.11 -0.55 8.46 8.62 3ktnA1 SER 244 HA -0.04 0.10 0.67 -0.75 4.49 4.46 3ktnA1 SER 244 HB2 0.26 0.03 -0.00 -0.04 3.95 4.20 3ktnA1 SER 244 HB3 0.06 -0.05 0.15 -0.04 3.93 4.04 3ktnA1 GLN 245 H 0.02 0.10 0.13 -0.55 8.47 8.18 3ktnA1 GLN 245 HA 0.05 0.08 0.48 -0.75 4.36 4.21 3ktnA1 GLN 245 HB2 0.02 -0.00 0.14 -0.04 2.15 2.26 3ktnA1 GLN 245 HB3 0.02 -0.00 0.15 -0.04 2.02 2.15 3ktnA1 GLN 245 HG2 0.02 0.03 -0.11 -0.04 2.40 2.30 3ktnA1 GLN 245 HG3 0.03 0.01 0.05 -0.04 2.39 2.43 3ktnA1 GLN 245 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 3ktnA1 GLN 245 HE22 0.01 0.01 -0.04 -0.04 7.69 7.64 3ktnA1 ASN 246 H 0.05 0.16 0.14 -0.55 8.53 8.33 3ktnA1 ASN 246 HA 0.01 -0.01 0.39 -0.75 4.76 4.39 3ktnA1 ASN 246 HB2 0.02 0.42 0.49 -0.04 2.88 3.77 3ktnA1 ASN 246 HB3 -0.00 -0.02 0.03 -0.04 2.79 2.76 3ktnA1 ASN 246 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.94 3ktnA1 ASN 246 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.71 3ktnA1 GLN 247 H 0.04 0.18 -0.65 -0.55 8.47 7.50 3ktnA1 GLN 247 HA -0.12 0.26 1.06 -0.75 4.36 4.81 3ktnA1 GLN 247 HB2 -0.09 -0.10 -0.08 -0.04 2.15 1.85 3ktnA1 GLN 247 HB3 -0.48 0.07 0.03 -0.04 2.02 1.61 3ktnA1 GLN 247 HG2 -0.08 0.06 -0.16 -0.04 2.40 2.19 3ktnA1 GLN 247 HG3 0.00 0.01 -0.10 -0.04 2.39 2.27 3ktnA1 GLN 247 HE21 0.08 -0.00 -0.03 -0.04 6.97 6.98 3ktnA1 GLN 247 HE22 0.07 0.01 -0.03 -0.04 7.69 7.70 3ktnA1 ASN 248 H -0.27 0.26 0.28 -0.55 8.53 8.25 3ktnA1 ASN 248 HA 0.03 0.19 1.06 -0.75 4.76 5.29 3ktnA1 ASN 248 HB2 -0.13 0.16 0.19 -0.04 2.88 3.07 3ktnA1 ASN 248 HB3 -0.06 0.01 0.09 -0.04 2.79 2.78 3ktnA1 ASN 248 HD21 -0.06 -0.01 -0.06 -0.04 7.03 6.86 3ktnA1 ASN 248 HD22 -0.08 0.05 0.03 -0.04 7.74 7.70 3ktnA1 TYR 249 H 0.14 0.74 0.40 -0.55 8.29 9.03 3ktnA1 TYR 249 HA -0.03 0.33 1.01 -0.75 4.56 5.11 3ktnA1 TYR 249 HB2 -0.00 -0.10 -0.13 -0.04 3.06 2.79 3ktnA1 TYR 249 HB3 -0.01 -0.03 -0.14 -0.04 2.98 2.76 3ktnA1 TYR 249 HD2 -0.00 0.00 -0.53 -0.04 7.15 6.58 3ktnA1 TYR 249 HE2 -0.01 -0.03 -0.17 -0.04 6.85 6.60 3ktnA1 LEU 250 H 0.08 0.67 0.31 -0.55 8.37 8.88 3ktnA1 LEU 250 HA -0.00 0.18 0.99 -0.75 4.35 4.76 3ktnA1 LEU 250 HB2 -0.13 0.00 -0.12 -0.04 1.64 1.35 3ktnA1 LEU 250 HB3 -0.05 0.06 0.03 -0.04 1.64 1.64 3ktnA1 LEU 250 HG -0.08 -0.04 -0.21 -0.04 1.64 1.27 3ktnA1 LEU 250 HD13 -0.07 0.00 -0.11 -0.04 0.93 0.70 3ktnA1 LEU 250 HD23 -0.06 0.03 -0.19 -0.04 0.89 0.64 3ktnA1 SER 251 H -0.02 0.42 0.26 -0.55 8.46 8.58 3ktnA1 SER 251 HA 0.02 0.21 0.79 -0.75 4.49 4.76 3ktnA1 SER 251 HB2 0.04 -0.05 -0.24 -0.04 3.95 3.65 3ktnA1 SER 251 HB3 0.06 -0.06 0.04 -0.04 3.93 3.93 3ktnA1 GLY 252 H 0.03 0.19 0.17 -0.55 8.43 8.28 3ktnA1 GLY 252 HA2 -0.38 0.22 1.18 -0.51 4.01 4.51 3ktnA1 GLY 252 HA3 0.04 0.06 0.38 -0.51 4.01 3.99 3ktnA1 TYR 253 H -0.51 0.69 0.45 -0.55 8.29 8.37 3ktnA1 TYR 253 HA 0.02 0.30 1.09 -0.75 4.56 5.22 3ktnA1 TYR 253 HB2 0.09 0.01 -0.02 -0.04 3.06 3.10 3ktnA1 TYR 253 HB3 0.15 -0.02 -0.10 -0.04 2.98 2.97 3ktnA1 TYR 253 HD2 0.21 0.05 -0.27 -0.04 7.15 7.10 3ktnA1 TYR 253 HE2 0.02 0.07 -0.31 -0.04 6.85 6.58 3ktnA1 LEU 254 H 0.00 0.61 0.33 -0.55 8.37 8.77 3ktnA1 LEU 254 HA 0.11 0.24 1.01 -0.75 4.35 4.96 3ktnA1 LEU 254 HB2 -0.11 -0.01 -0.09 -0.04 1.64 1.40 3ktnA1 LEU 254 HB3 -0.17 -0.04 0.15 -0.04 1.64 1.53 3ktnA1 LEU 254 HG -0.61 -0.02 -0.22 -0.04 1.64 0.75 3ktnA1 LEU 254 HD13 -0.67 0.04 -0.05 -0.04 0.93 0.20 3ktnA1 LEU 254 HD23 -0.81 -0.00 -0.04 -0.04 0.89 -0.01 3ktnA1 TYR 255 H 0.38 0.88 0.41 -0.55 8.29 9.40 3ktnA1 TYR 255 HA 0.15 0.16 1.10 -0.75 4.56 5.22 3ktnA1 TYR 255 HB2 0.35 -0.02 0.06 -0.04 3.06 3.41 3ktnA1 TYR 255 HB3 0.16 0.23 0.06 -0.04 2.98 3.39 3ktnA1 TYR 255 HD2 0.28 0.15 -0.05 -0.04 7.15 7.48 3ktnA1 TYR 255 HE2 -0.47 -0.05 -0.12 -0.04 6.85 6.16 3ktnA1 THR 256 H 0.25 0.52 0.35 -0.55 8.28 8.85 3ktnA1 THR 256 HA 0.28 0.43 0.76 -0.75 4.39 5.11 3ktnA1 THR 256 HB 0.23 0.07 0.23 -0.04 4.32 4.82 3ktnA1 THR 256 HG23 0.17 0.03 -0.11 -0.04 1.22 1.27 3ktnA1 GLN 257 H 0.16 0.27 0.18 -0.55 8.47 8.53 3ktnA1 GLN 257 HA 0.09 0.17 0.53 -0.75 4.36 4.39 3ktnA1 GLN 257 HB2 0.08 -0.07 0.16 -0.04 2.15 2.28 3ktnA1 GLN 257 HB3 0.05 0.00 0.13 -0.04 2.02 2.16 3ktnA1 GLN 257 HG2 0.03 0.17 0.10 -0.04 2.40 2.66 3ktnA1 GLN 257 HG3 0.08 0.12 0.06 -0.04 2.39 2.61 3ktnA1 GLN 257 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.89 3ktnA1 GLN 257 HE22 0.06 0.50 -0.11 -0.04 7.69 8.10 3ktnA1 ASN 258 H 0.12 -0.02 -0.21 -0.55 8.53 7.87 3ktnA1 ASN 258 HA 0.08 0.28 0.96 -0.75 4.76 5.33 3ktnA1 ASN 258 HB2 0.08 -0.02 0.02 -0.04 2.88 2.92 3ktnA1 ASN 258 HB3 0.07 -0.02 0.15 -0.04 2.79 2.95 3ktnA1 ASN 258 HD21 0.06 0.06 -0.05 -0.04 7.03 7.06 3ktnA1 ASN 258 HD22 0.07 -0.01 -0.02 -0.04 7.74 7.74 3ktnA1 GLU 259 H 0.15 0.21 -0.09 -0.55 8.60 8.33 3ktnA1 GLU 259 HA 0.11 0.18 0.73 -0.75 4.29 4.56 3ktnA1 GLU 259 HB2 0.08 -0.03 -0.05 -0.04 2.09 2.06 3ktnA1 GLU 259 HB3 0.04 -0.05 0.04 -0.04 1.99 1.99 3ktnA1 GLU 259 HG2 0.06 0.08 0.01 -0.04 2.34 2.45 3ktnA1 GLU 259 HG3 0.09 -0.06 -0.63 -0.04 2.34 1.70 3ktnA1 TYR 260 H 0.08 0.23 0.12 -0.55 8.29 8.17 3ktnA1 TYR 260 HA -0.25 0.21 0.82 -0.75 4.56 4.59 3ktnA1 TYR 260 HB2 0.09 0.10 -0.09 -0.04 3.06 3.12 3ktnA1 TYR 260 HB3 0.01 -0.03 0.01 -0.04 2.98 2.92 3ktnA1 TYR 260 HD2 -0.57 0.03 -0.10 -0.04 7.15 6.47 3ktnA1 TYR 260 HE2 -0.13 -0.02 -0.14 -0.04 6.85 6.52 3ktnA1 GLN 261 H -0.23 0.66 0.25 -0.55 8.47 8.60 3ktnA1 GLN 261 HA -0.41 0.15 0.98 -0.75 4.36 4.33 3ktnA1 GLN 261 HB2 -0.16 -0.05 -0.12 -0.04 2.15 1.79 3ktnA1 GLN 261 HB3 -0.16 0.04 0.03 -0.04 2.02 1.88 3ktnA1 GLN 261 HG2 -0.10 -0.17 -0.52 -0.04 2.40 1.57 3ktnA1 GLN 261 HG3 -0.13 0.09 -0.19 -0.04 2.39 2.12 3ktnA1 GLN 261 HE21 -0.12 0.01 0.07 -0.04 6.97 6.89 3ktnA1 GLN 261 HE22 -0.13 0.11 0.04 -0.04 7.69 7.67 3ktnA1 GLN 262 H -0.41 0.23 0.16 -0.55 8.47 7.90 3ktnA1 GLN 262 HA -0.03 0.26 1.08 -0.75 4.36 4.92 3ktnA1 GLN 262 HB2 -0.18 -0.07 -0.08 -0.04 2.15 1.77 3ktnA1 GLN 262 HB3 -0.22 -0.04 0.06 -0.04 2.02 1.77 3ktnA1 GLN 262 HG2 0.06 -0.09 -0.08 -0.04 2.40 2.25 3ktnA1 GLN 262 HG3 0.02 0.38 -0.09 -0.04 2.39 2.66 3ktnA1 GLN 262 HE21 0.32 -0.05 -0.15 -0.04 6.97 7.05 3ktnA1 GLN 262 HE22 0.42 -0.05 -0.10 -0.04 7.69 7.91 3ktnA1 SER 263 H 0.02 0.59 0.29 -0.55 8.46 8.82 3ktnA1 SER 263 HA -0.02 0.08 0.64 -0.75 4.49 4.44 3ktnA1 SER 263 HB2 0.03 0.02 0.10 -0.04 3.95 4.06 3ktnA1 SER 263 HB3 0.05 0.01 -0.03 -0.04 3.93 3.92 3ktnA1 GLU 264 H -0.01 0.10 0.15 -0.55 8.60 8.30 3ktnA1 GLU 264 HA -0.02 0.04 0.54 -0.75 4.29 4.11 3ktnA1 GLU 264 HB2 -0.02 0.04 0.07 -0.04 2.09 2.15 3ktnA1 GLU 264 HB3 -0.02 -0.02 0.10 -0.04 1.99 2.01 3ktnA1 GLU 264 HG2 -0.01 -0.08 0.12 -0.04 2.34 2.33 3ktnA1 GLU 264 HG3 0.01 0.10 -0.11 -0.04 2.34 2.29 3ktnA1 LYS 265 H -0.04 0.04 0.11 -0.55 8.42 7.97 3ktnA1 LYS 265 HA 0.03 0.09 0.31 -0.75 4.32 4.00 3ktnA1 LYS 265 HB2 -0.18 -0.02 0.03 -0.04 1.87 1.66 3ktnA1 LYS 265 HB3 -0.11 0.00 -0.16 -0.04 1.79 1.48 3ktnA1 LYS 265 HG2 -0.05 0.02 -0.10 -0.04 1.46 1.29 3ktnA1 LYS 265 HG3 -0.10 -0.03 0.02 -0.04 1.46 1.31 3ktnA1 LYS 265 HD2 -0.38 -0.02 -0.16 -0.04 1.69 1.10 3ktnA1 LYS 265 HD3 -0.19 -0.02 -0.10 -0.04 1.68 1.34 3ktnA1 LYS 265 HE2 -0.28 -0.01 -0.05 -0.04 2.99 2.62 3ktnA1 LYS 265 HE3 -0.70 0.04 -0.10 -0.04 2.99 2.18 3ktnA1 ARG 266 H 0.10 0.53 0.33 -0.55 8.46 8.88 3ktnA1 ARG 266 HA 0.09 0.20 0.92 -0.75 4.34 4.79 3ktnA1 ARG 266 HB2 0.02 -0.08 0.14 -0.04 1.90 1.94 3ktnA1 ARG 266 HB3 0.02 0.07 0.04 -0.04 1.80 1.90 3ktnA1 ARG 266 HG2 0.04 0.18 -0.03 -0.04 1.67 1.82 3ktnA1 ARG 266 HG3 0.03 -0.11 -0.08 -0.04 1.67 1.47 3ktnA1 ARG 266 HD2 0.03 0.05 -0.11 -0.04 3.22 3.14 3ktnA1 ARG 266 HD3 0.02 -0.08 -0.04 -0.04 3.22 3.08 3ktnA1 PRO 267 HA -0.44 0.13 0.53 -0.51 4.44 4.15 3ktnA1 PRO 267 HB2 -0.07 0.03 0.04 -0.04 2.28 2.24 3ktnA1 PRO 267 HB3 -0.17 0.00 0.07 -0.04 2.02 1.89 3ktnA1 PRO 267 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 3ktnA1 PRO 267 HG3 0.15 -0.01 0.04 -0.04 2.03 2.16 3ktnA1 PRO 267 HD2 0.04 0.12 0.20 -0.04 3.68 3.99 3ktnA1 PRO 267 HD3 0.13 0.21 0.21 -0.04 3.65 4.16 3ktnA1 LEU 268 H -0.28 0.72 0.34 -0.55 8.37 8.60 3ktnA1 LEU 268 HA -0.13 0.19 0.92 -0.75 4.35 4.57 3ktnA1 LEU 268 HB2 -0.16 0.01 -0.21 -0.04 1.64 1.24 3ktnA1 LEU 268 HB3 -0.16 -0.08 -0.23 -0.04 1.64 1.12 3ktnA1 LEU 268 HG -0.23 -0.02 -0.45 -0.04 1.64 0.90 3ktnA1 LEU 268 HD13 -0.73 0.01 -0.08 -0.04 0.93 0.09 3ktnA1 LEU 268 HD23 -0.25 -0.03 -0.20 -0.04 0.89 0.38 3ktnA1 LEU 269 H -0.08 0.29 0.06 -0.55 8.37 8.10 3ktnA1 LEU 269 HA -0.07 0.09 0.84 -0.75 4.35 4.46 3ktnA1 LEU 269 HB2 -0.03 0.04 0.07 -0.04 1.64 1.68 3ktnA1 LEU 269 HB3 -0.03 0.03 -0.05 -0.04 1.64 1.55 3ktnA1 LEU 269 HG -0.07 -0.04 -0.32 -0.04 1.64 1.17 3ktnA1 LEU 269 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 3ktnA1 LEU 269 HD23 -0.07 0.03 -0.01 -0.04 0.89 0.79 3ktnA1 ASN 270 H -0.04 0.15 0.02 -0.55 8.53 8.12 3ktnA1 ASN 270 HA 0.10 0.17 0.71 -0.75 4.76 4.99 3ktnA1 ASN 270 HB2 0.03 -0.04 -0.08 -0.04 2.88 2.75 3ktnA1 ASN 270 HB3 -0.01 0.01 0.10 -0.04 2.79 2.86 3ktnA1 ASN 270 HD21 0.05 -0.07 -0.11 -0.04 7.03 6.85 3ktnA1 ASN 270 HD22 0.04 -0.01 -0.09 -0.04 7.74 7.64 3ktnA1 LEU 271 H 0.07 0.68 0.27 -0.55 8.37 8.85 3ktnA1 LEU 271 HA 0.09 0.10 0.80 -0.75 4.35 4.59 3ktnA1 LEU 271 HB2 0.05 -0.08 0.03 -0.04 1.64 1.60 3ktnA1 LEU 271 HB3 0.03 0.23 0.12 -0.04 1.64 1.98 3ktnA1 LEU 271 HG 0.02 -0.01 -0.24 -0.04 1.64 1.36 3ktnA1 LEU 271 HD13 0.12 -0.02 0.06 -0.04 0.93 1.05 3ktnA1 LEU 271 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 3ktnA1 ASP 272 H 0.03 0.44 0.11 -0.55 8.40 8.43 3ktnA1 ASP 272 HA 0.01 0.03 0.55 -0.75 4.63 4.46 3ktnA1 ASP 272 HB2 -0.01 0.08 -0.28 -0.04 2.71 2.46 3ktnA1 ASP 272 HB3 -0.03 0.36 0.03 -0.04 2.70 3.01 3ktnA1 ARG 273 H -0.03 0.15 0.02 -0.55 8.46 8.05 3ktnA1 ARG 273 HA -0.46 0.29 0.73 -0.75 4.34 4.15 3ktnA1 ARG 273 HB2 -0.10 -0.09 0.04 -0.04 1.90 1.71 3ktnA1 ARG 273 HB3 0.06 0.05 -0.03 -0.04 1.80 1.83 3ktnA1 ARG 273 HG2 0.01 0.07 -0.02 -0.04 1.67 1.69 3ktnA1 ARG 273 HG3 -0.03 -0.03 -0.17 -0.04 1.67 1.41 3ktnA1 ARG 273 HD2 0.07 0.02 -0.07 -0.04 3.22 3.20 3ktnA1 ARG 273 HD3 0.02 0.05 -0.06 -0.04 3.22 3.18 3ktnA1 ILE 274 H -0.06 0.12 -0.19 -0.55 8.25 7.57 3ktnA1 ILE 274 HA -0.06 -0.05 0.34 -0.75 4.18 3.66 3ktnA1 ILE 274 HB 0.01 0.07 -0.06 -0.04 1.89 1.87 3ktnA1 ILE 274 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.35 3ktnA1 ILE 274 HG13 -0.01 -0.04 -0.01 -0.04 1.21 1.11 3ktnA1 ILE 274 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.74 3ktnA1 ILE 274 HD13 0.08 0.03 -0.10 -0.04 0.88 0.85 3ktnA1 GLY 275 H -0.06 0.07 0.18 -0.55 8.43 8.08 3ktnA1 GLY 275 HA2 -0.05 -0.12 0.35 -0.51 4.01 3.68 3ktnA1 GLY 275 HA3 -0.05 0.22 0.46 -0.51 4.01 4.13 3ktnA1 ALA 276 H -0.15 0.60 -0.49 -0.55 8.40 7.81 3ktnA1 ALA 276 HA -0.11 0.15 0.28 -0.75 4.34 3.91 3ktnA1 ALA 276 HB3 -0.38 0.07 -0.01 -0.04 1.41 1.04 3ktnA1 GLY 277 H -0.05 0.07 -0.39 -0.55 8.43 7.51 3ktnA1 GLY 277 HA2 0.02 0.08 0.40 -0.51 4.01 4.00 3ktnA1 GLY 277 HA3 -0.01 0.03 0.23 -0.51 4.01 3.75 3ktnA1 ASP 278 H -0.06 0.58 -0.29 -0.55 8.40 8.09 3ktnA1 ASP 278 HA -0.15 0.01 0.48 -0.75 4.63 4.22 3ktnA1 ASP 278 HB2 -0.09 0.27 0.03 -0.04 2.71 2.88 3ktnA1 ASP 278 HB3 -0.13 -0.02 0.00 -0.04 2.70 2.51 3ktnA1 ALA 279 H -0.03 0.35 -0.35 -0.55 8.40 7.82 3ktnA1 ALA 279 HA -0.03 0.12 0.47 -0.75 4.34 4.14 3ktnA1 ALA 279 HB3 0.00 0.07 -0.01 -0.04 1.41 1.43 3ktnA1 TYR 280 H 0.12 0.30 -0.22 -0.55 8.29 7.94 3ktnA1 TYR 280 HA 0.05 0.21 0.40 -0.75 4.56 4.46 3ktnA1 TYR 280 HB2 0.00 0.03 0.05 -0.04 3.06 3.10 3ktnA1 TYR 280 HB3 -0.05 0.10 0.09 -0.04 2.98 3.08 3ktnA1 TYR 280 HD2 0.02 0.09 -0.30 -0.04 7.15 6.91 3ktnA1 TYR 280 HE2 -0.01 -0.02 -0.10 -0.04 6.85 6.68 3ktnA1 ALA 281 H -0.10 0.40 -0.18 -0.55 8.40 7.97 3ktnA1 ALA 281 HA -0.56 0.01 0.31 -0.75 4.34 3.34 3ktnA1 ALA 281 HB3 -0.93 0.03 0.02 -0.04 1.41 0.49 3ktnA1 ALA 282 H -0.08 0.45 -0.39 -0.55 8.40 7.83 3ktnA1 ALA 282 HA 0.07 0.01 0.33 -0.75 4.34 4.00 3ktnA1 ALA 282 HB3 0.04 0.05 0.06 -0.04 1.41 1.53 3ktnA1 GLY 283 H 0.13 0.45 -0.38 -0.55 8.43 8.08 3ktnA1 GLY 283 HA2 0.52 0.05 0.36 -0.51 4.01 4.43 3ktnA1 GLY 283 HA3 0.29 0.02 0.25 -0.51 4.01 4.07 3ktnA1 ILE 284 H 0.02 0.49 -0.17 -0.55 8.25 8.04 3ktnA1 ILE 284 HA 0.21 0.01 0.35 -0.75 4.18 4.00 3ktnA1 ILE 284 HB 0.44 0.10 0.10 -0.04 1.89 2.49 3ktnA1 ILE 284 HG12 -0.57 0.23 -0.07 -0.04 1.49 1.04 3ktnA1 ILE 284 HG13 0.07 -0.06 -0.10 -0.04 1.21 1.07 3ktnA1 ILE 284 HG23 0.46 -0.01 -0.23 -0.04 0.93 1.11 3ktnA1 ILE 284 HD13 -0.17 -0.00 -0.17 -0.04 0.88 0.49 3ktnA1 LEU 285 H 0.28 0.72 -0.07 -0.55 8.37 8.75 3ktnA1 LEU 285 HA 0.24 0.01 0.34 -0.75 4.35 4.18 3ktnA1 LEU 285 HB2 0.19 0.10 0.05 -0.04 1.64 1.93 3ktnA1 LEU 285 HB3 0.17 0.01 -0.08 -0.04 1.64 1.70 3ktnA1 LEU 285 HG 0.39 0.11 -0.04 -0.04 1.64 2.06 3ktnA1 LEU 285 HD13 0.20 -0.02 -0.15 -0.04 0.93 0.93 3ktnA1 LEU 285 HD23 0.24 -0.01 -0.11 -0.04 0.89 0.96 3ktnA1 TYR 286 H 0.26 0.51 -0.36 -0.55 8.29 8.15 3ktnA1 TYR 286 HA -0.10 0.06 0.37 -0.75 4.56 4.13 3ktnA1 TYR 286 HB2 0.06 0.10 0.07 -0.04 3.06 3.24 3ktnA1 TYR 286 HB3 -0.25 0.05 0.08 -0.04 2.98 2.81 3ktnA1 TYR 286 HD2 -0.71 -0.00 -0.09 -0.04 7.15 6.30 3ktnA1 TYR 286 HE2 -0.39 0.04 -0.04 -0.04 6.85 6.42 3ktnA1 GLY 287 H 0.02 0.51 -0.24 -0.55 8.43 8.18 3ktnA1 GLY 287 HA2 -1.13 0.00 0.36 -0.51 4.01 2.73 3ktnA1 GLY 287 HA3 0.15 -0.01 0.27 -0.51 4.01 3.92 3ktnA1 TYR 288 H 0.21 0.46 -0.33 -0.55 8.29 8.07 3ktnA1 TYR 288 HA -0.16 -0.01 0.39 -0.75 4.56 4.02 3ktnA1 TYR 288 HB2 -0.24 -0.01 0.05 -0.04 3.06 2.82 3ktnA1 TYR 288 HB3 -0.16 0.19 0.13 -0.04 2.98 3.11 3ktnA1 TYR 288 HD2 -1.40 0.00 -0.12 -0.04 7.15 5.59 3ktnA1 TYR 288 HE2 -0.58 0.01 -0.06 -0.04 6.85 6.19 3ktnA1 SER 289 H -0.14 0.59 -0.07 -0.55 8.46 8.30 3ktnA1 SER 289 HA -0.19 0.01 0.37 -0.75 4.49 3.93 3ktnA1 SER 289 HB2 -0.15 -0.09 0.12 -0.04 3.95 3.80 3ktnA1 SER 289 HB3 -0.07 -0.01 0.11 -0.04 3.93 3.92 3ktnA1 GLN 290 H -0.69 0.25 -0.66 -0.55 8.47 6.83 3ktnA1 GLN 290 HA -0.41 0.17 0.76 -0.75 4.36 4.12 3ktnA1 GLN 290 HB2 -1.95 -0.02 0.01 -0.04 2.15 0.15 3ktnA1 GLN 290 HB3 -0.76 -0.09 0.09 -0.04 2.02 1.22 3ktnA1 GLN 290 HG2 -1.74 0.28 -0.03 -0.04 2.40 0.87 3ktnA1 GLN 290 HG3 -1.60 -0.13 -0.05 -0.04 2.39 0.58 3ktnA1 GLN 290 HE21 -0.13 0.01 0.00 -0.04 6.97 6.81 3ktnA1 GLN 290 HE22 -0.19 -0.09 0.01 -0.04 7.69 7.37 3ktnA1 ASN 291 H -0.36 0.54 -0.32 -0.55 8.53 7.84 3ktnA1 ASN 291 HA -0.18 0.03 0.36 -0.75 4.76 4.22 3ktnA1 ASN 291 HB2 -0.08 0.10 -0.07 -0.04 2.88 2.80 3ktnA1 ASN 291 HB3 -0.05 -0.11 0.18 -0.04 2.79 2.76 3ktnA1 ASN 291 HD21 -0.26 -0.01 0.01 -0.04 7.03 6.72 3ktnA1 ASN 291 HD22 -0.21 -0.06 0.04 -0.04 7.74 7.46 3ktnA1 TRP 292 H 0.11 0.52 -0.03 -0.55 7.97 8.02 3ktnA1 TRP 292 HA -0.02 0.11 0.62 -0.75 4.62 4.58 3ktnA1 TRP 292 HB2 0.02 0.03 0.02 -0.04 3.23 3.26 3ktnA1 TRP 292 HB3 -0.00 -0.17 0.00 -0.04 3.23 3.02 3ktnA1 TRP 292 HD1 -0.08 0.16 -0.18 -0.04 7.22 7.08 3ktnA1 TRP 292 HE1 -0.11 0.01 -0.03 -0.04 10.20 10.03 3ktnA1 TRP 292 HE3 -0.10 -0.09 -0.16 -0.04 7.59 7.20 3ktnA1 TRP 292 HZ2 -0.11 0.00 -0.04 -0.04 7.44 7.25 3ktnA1 TRP 292 HZ3 -1.06 -0.02 -0.06 -0.04 7.13 5.95 3ktnA1 TRP 292 HH2 -0.85 -0.03 -0.05 -0.04 7.19 6.22 3ktnA1 SER 293 H 0.12 0.06 0.14 -0.55 8.46 8.23 3ktnA1 SER 293 HA 0.13 0.20 0.44 -0.75 4.49 4.51 3ktnA1 SER 293 HB2 0.03 -0.03 0.15 -0.04 3.95 4.06 3ktnA1 SER 293 HB3 0.03 0.15 0.14 -0.04 3.93 4.21 3ktnA1 LEU 294 H 0.05 0.19 0.13 -0.55 8.37 8.20 3ktnA1 LEU 294 HA -0.14 0.17 0.34 -0.75 4.35 3.97 3ktnA1 LEU 294 HB2 -0.07 -0.05 0.04 -0.04 1.64 1.52 3ktnA1 LEU 294 HB3 -0.19 0.05 -0.02 -0.04 1.64 1.45 3ktnA1 LEU 294 HG 0.04 -0.01 0.04 -0.04 1.64 1.67 3ktnA1 LEU 294 HD13 -0.04 0.02 -0.12 -0.04 0.93 0.75 3ktnA1 LEU 294 HD23 -0.31 0.04 -0.10 -0.04 0.89 0.48 3ktnA1 GLU 295 H -0.03 0.08 -0.18 -0.55 8.60 7.93 3ktnA1 GLU 295 HA -0.06 0.11 0.36 -0.75 4.29 3.95 3ktnA1 GLU 295 HB2 -0.06 0.04 0.06 -0.04 2.09 2.09 3ktnA1 GLU 295 HB3 -0.04 -0.04 0.06 -0.04 1.99 1.92 3ktnA1 GLU 295 HG2 -0.06 0.02 -0.37 -0.04 2.34 1.90 3ktnA1 GLU 295 HG3 -0.05 0.02 -0.02 -0.04 2.34 2.24 3ktnA1 LYS 296 H -0.03 0.05 -0.25 -0.55 8.42 7.64 3ktnA1 LYS 296 HA -0.12 0.08 0.39 -0.75 4.32 3.91 3ktnA1 LYS 296 HB2 -0.22 -0.04 0.09 -0.04 1.87 1.66 3ktnA1 LYS 296 HB3 -0.14 0.06 0.06 -0.04 1.79 1.74 3ktnA1 LYS 296 HG2 -1.18 0.04 -0.13 -0.04 1.46 0.14 3ktnA1 LYS 296 HG3 -0.57 0.00 0.03 -0.04 1.46 0.88 3ktnA1 LYS 296 HD2 -0.58 -0.03 0.03 -0.04 1.69 1.07 3ktnA1 LYS 296 HD3 -1.48 0.02 0.01 -0.04 1.68 0.19 3ktnA1 LYS 296 HE2 -0.89 0.06 -0.01 -0.04 2.99 2.11 3ktnA1 LYS 296 HE3 -2.51 0.03 -0.03 -0.04 2.99 0.44 3ktnA1 ALA 297 H 0.14 0.49 -0.31 -0.55 8.40 8.17 3ktnA1 ALA 297 HA 0.53 0.08 0.40 -0.75 4.34 4.59 3ktnA1 ALA 297 HB3 0.23 0.04 -0.03 -0.04 1.41 1.62 3ktnA1 VAL 298 H 0.03 0.54 -0.19 -0.55 8.24 8.07 3ktnA1 VAL 298 HA 0.06 0.03 0.32 -0.75 4.13 3.79 3ktnA1 VAL 298 HB -0.03 0.09 -0.01 -0.04 2.12 2.12 3ktnA1 VAL 298 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.72 3ktnA1 VAL 298 HG23 0.11 0.00 -0.26 -0.04 0.95 0.76 3ktnA1 THR 299 H 0.06 0.46 -0.30 -0.55 8.28 7.95 3ktnA1 THR 299 HA 0.06 0.00 0.46 -0.75 4.39 4.15 3ktnA1 THR 299 HB 0.02 0.08 0.14 -0.04 4.32 4.52 3ktnA1 THR 299 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.05 3ktnA1 PHE 300 H 0.25 0.55 -0.14 -0.55 8.34 8.45 3ktnA1 PHE 300 HA 0.07 0.02 0.36 -0.75 4.62 4.32 3ktnA1 PHE 300 HB2 0.10 0.05 0.11 -0.04 3.15 3.37 3ktnA1 PHE 300 HB3 0.33 0.10 0.14 -0.04 3.06 3.60 3ktnA1 PHE 300 HD2 0.16 0.01 -0.14 -0.04 7.28 7.28 3ktnA1 PHE 300 HE2 -0.16 0.02 -0.04 -0.04 7.38 7.16 3ktnA1 PHE 300 HZ -0.74 -0.02 -0.08 -0.04 7.32 6.43 3ktnA1 ALA 301 H 0.28 0.63 -0.22 -0.55 8.40 8.55 3ktnA1 ALA 301 HA 0.12 0.03 0.39 -0.75 4.34 4.13 3ktnA1 ALA 301 HB3 -0.24 0.03 -0.05 -0.04 1.41 1.10 3ktnA1 THR 302 H 0.18 0.52 -0.28 -0.55 8.28 8.15 3ktnA1 THR 302 HA 0.30 -0.03 0.39 -0.75 4.39 4.29 3ktnA1 THR 302 HB 0.09 0.13 0.13 -0.04 4.32 4.63 3ktnA1 THR 302 HG23 0.04 -0.02 -0.13 -0.04 1.22 1.08 3ktnA1 VAL 303 H 0.03 0.52 -0.16 -0.55 8.24 8.09 3ktnA1 VAL 303 HA 0.00 0.04 0.40 -0.75 4.13 3.82 3ktnA1 VAL 303 HB -0.11 0.13 0.13 -0.04 2.12 2.22 3ktnA1 VAL 303 HG13 -0.04 0.00 -0.09 -0.04 0.97 0.80 3ktnA1 VAL 303 HG23 -0.01 0.04 0.03 -0.04 0.95 0.97 3ktnA1 ASN 304 H -0.08 0.48 -0.26 -0.55 8.53 8.12 3ktnA1 ASN 304 HA -0.03 0.00 0.33 -0.75 4.76 4.31 3ktnA1 ASN 304 HB2 -0.17 0.10 0.07 -0.04 2.88 2.84 3ktnA1 ASN 304 HB3 0.07 0.13 -0.02 -0.04 2.79 2.92 3ktnA1 ASN 304 HD21 0.09 -0.02 -0.07 -0.04 7.03 6.99 3ktnA1 ASN 304 HD22 0.17 0.41 -0.02 -0.04 7.74 8.26 3ktnA1 GLY 305 H 0.13 0.48 -0.36 -0.55 8.43 8.13 3ktnA1 GLY 305 HA2 0.14 -0.01 0.33 -0.51 4.01 3.96 3ktnA1 GLY 305 HA3 0.17 -0.00 0.23 -0.51 4.01 3.89 3ktnA1 VAL 306 H 0.05 0.51 -0.20 -0.55 8.24 8.05 3ktnA1 VAL 306 HA -0.07 -0.03 0.41 -0.75 4.13 3.68 3ktnA1 VAL 306 HB 0.00 0.12 0.14 -0.04 2.12 2.34 3ktnA1 VAL 306 HG13 -0.04 -0.02 -0.04 -0.04 0.97 0.83 3ktnA1 VAL 306 HG23 -0.03 0.04 -0.01 -0.04 0.95 0.91 3ktnA1 LEU 307 H 0.04 0.55 -0.19 -0.55 8.37 8.22 3ktnA1 LEU 307 HA 0.03 0.03 0.38 -0.75 4.35 4.03 3ktnA1 LEU 307 HB2 0.01 0.14 0.13 -0.04 1.64 1.88 3ktnA1 LEU 307 HB3 0.01 -0.05 -0.08 -0.04 1.64 1.48 3ktnA1 LEU 307 HG 0.00 0.11 0.01 -0.04 1.64 1.72 3ktnA1 LEU 307 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.71 3ktnA1 LEU 307 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 3ktnA1 ALA 308 H 0.07 0.44 -0.27 -0.55 8.40 8.10 3ktnA1 ALA 308 HA -0.03 0.02 0.34 -0.75 4.34 3.92 3ktnA1 ALA 308 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 3ktnA1 HIS 309 H 0.25 0.32 -0.45 -0.55 8.41 7.98 3ktnA1 HIS 309 HA -0.01 0.29 0.49 -0.75 4.63 4.65 3ktnA1 HIS 309 HB2 -0.01 0.27 0.10 -0.04 3.26 3.58 3ktnA1 HIS 309 HB3 -0.02 -0.14 0.04 -0.04 3.20 3.04 3ktnA1 HIS 309 HD2 -0.02 -0.09 -0.13 -0.04 6.97 6.69 3ktnA1 HIS 309 HE1 -0.02 -0.10 -0.14 -0.04 7.75 7.45 3ktnA1 THR 310 H 0.06 0.46 -0.37 -0.55 8.28 7.88 3ktnA1 THR 310 HA 0.04 0.04 0.75 -0.75 4.39 4.46 3ktnA1 THR 310 HB 0.02 -0.09 0.14 -0.04 4.32 4.34 3ktnA1 THR 310 HG23 0.03 0.04 0.02 -0.04 1.22 1.27 3ktnA1 ILE 311 H -0.01 0.35 -0.37 -0.55 8.25 7.68 3ktnA1 ILE 311 HA -0.02 0.03 0.82 -0.75 4.18 4.25 3ktnA1 ILE 311 HB -0.05 0.12 0.09 -0.04 1.89 2.01 3ktnA1 ILE 311 HG12 -0.03 -0.02 -0.08 -0.04 1.49 1.32 3ktnA1 ILE 311 HG13 -0.02 0.14 -0.14 -0.04 1.21 1.16 3ktnA1 ILE 311 HG23 -0.06 0.00 -0.13 -0.04 0.93 0.70 3ktnA1 ILE 311 HD13 -0.06 -0.05 -0.15 -0.04 0.88 0.58 3ktnA1 GLN 312 H -0.03 0.06 0.10 -0.55 8.47 8.04 3ktnA1 GLN 312 HA -0.04 0.04 0.40 -0.75 4.36 4.01 3ktnA1 GLN 312 HB2 -0.05 -0.05 0.11 -0.04 2.15 2.12 3ktnA1 GLN 312 HB3 -0.06 -0.01 0.00 -0.04 2.02 1.92 3ktnA1 GLN 312 HG2 -0.05 0.07 -0.03 -0.04 2.40 2.35 3ktnA1 GLN 312 HG3 -0.03 0.02 0.03 -0.04 2.39 2.37 3ktnA1 GLN 312 HE21 -0.05 -0.06 0.03 -0.04 6.97 6.85 3ktnA1 GLN 312 HE22 -0.03 0.03 0.04 -0.04 7.69 7.69 3ktnA1 GLY 313 H -0.05 0.05 0.09 -0.55 8.43 7.97 3ktnA1 GLY 313 HA2 -0.06 -0.06 0.29 -0.51 4.01 3.67 3ktnA1 GLY 313 HA3 -0.07 0.12 0.56 -0.51 4.01 4.12 3ktnA1 ASP 314 H -0.05 0.03 0.02 -0.55 8.40 7.86 3ktnA1 ASP 314 HA -0.05 0.45 0.35 -0.75 4.63 4.62 3ktnA1 ASP 314 HB2 -0.02 -0.03 -0.04 -0.04 2.71 2.57 3ktnA1 ASP 314 HB3 -0.01 -0.12 -0.11 -0.04 2.70 2.41 3ktnA1 ILE 315 H -0.07 0.03 -0.19 -0.55 8.25 7.46 3ktnA1 ILE 315 HA -0.10 0.04 0.40 -0.75 4.18 3.77 3ktnA1 ILE 315 HB -0.10 0.03 -0.02 -0.04 1.89 1.75 3ktnA1 ILE 315 HG12 -0.07 -0.14 -0.02 -0.04 1.49 1.22 3ktnA1 ILE 315 HG13 -0.06 0.06 -0.04 -0.04 1.21 1.12 3ktnA1 ILE 315 HG23 -0.15 0.01 -0.27 -0.04 0.93 0.49 3ktnA1 ILE 315 HD13 -0.06 0.03 -0.12 -0.04 0.88 0.69 3ktnA1 PRO 316 HA -0.12 0.13 0.45 -0.51 4.44 4.39 3ktnA1 PRO 316 HB2 -0.17 -0.02 0.17 -0.04 2.28 2.22 3ktnA1 PRO 316 HB3 -0.09 0.00 0.04 -0.04 2.02 1.93 3ktnA1 PRO 316 HG2 -0.10 -0.08 -0.12 -0.04 2.03 1.69 3ktnA1 PRO 316 HG3 -0.09 0.13 -0.04 -0.04 2.03 1.99 3ktnA1 PRO 316 HD2 -0.14 0.18 0.21 -0.04 3.68 3.89 3ktnA1 PRO 316 HD3 -0.10 0.13 0.31 -0.04 3.65 3.95 3ktnA1 LEU 317 H -0.16 0.30 0.02 -0.55 8.37 7.98 3ktnA1 LEU 317 HA -0.58 0.20 0.64 -0.75 4.35 3.86 3ktnA1 LEU 317 HB2 -0.15 -0.01 0.15 -0.04 1.64 1.60 3ktnA1 LEU 317 HB3 -0.24 -0.01 0.07 -0.04 1.64 1.42 3ktnA1 LEU 317 HG -0.20 0.06 -0.31 -0.04 1.64 1.15 3ktnA1 LEU 317 HD13 -0.09 -0.01 -0.03 -0.04 0.93 0.76 3ktnA1 LEU 317 HD23 -0.37 0.01 -0.13 -0.04 0.89 0.36 3ktnA1 THR 318 H -0.28 0.36 -0.16 -0.55 8.28 7.66 3ktnA1 THR 318 HA -0.02 0.17 0.88 -0.75 4.39 4.67 3ktnA1 THR 318 HB 0.07 -0.05 -0.01 -0.04 4.32 4.30 3ktnA1 THR 318 HG23 -0.03 -0.01 -0.25 -0.04 1.22 0.89 3ktnA1 THR 319 H 0.12 0.07 0.15 -0.55 8.28 8.07 3ktnA1 THR 319 HA 0.29 0.47 0.85 -0.75 4.39 5.24 3ktnA1 THR 319 HB 0.14 0.02 0.16 -0.04 4.32 4.59 3ktnA1 THR 319 HG23 0.10 0.07 -0.12 -0.04 1.22 1.23 3ktnA1 VAL 320 H 0.24 0.35 0.16 -0.55 8.24 8.45 3ktnA1 VAL 320 HA 0.23 0.09 0.39 -0.75 4.13 4.09 3ktnA1 VAL 320 HB 0.09 -0.01 0.13 -0.04 2.12 2.29 3ktnA1 VAL 320 HG13 0.23 0.00 -0.07 -0.04 0.97 1.09 3ktnA1 VAL 320 HG23 -0.47 0.05 0.09 -0.04 0.95 0.58 3ktnA1 LYS 321 H 0.13 0.15 -0.10 -0.55 8.42 8.05 3ktnA1 LYS 321 HA 0.14 0.09 0.38 -0.75 4.32 4.18 3ktnA1 LYS 321 HB2 0.09 -0.01 0.04 -0.04 1.87 1.95 3ktnA1 LYS 321 HB3 0.10 0.03 -0.03 -0.04 1.79 1.85 3ktnA1 LYS 321 HG2 0.10 0.02 0.01 -0.04 1.46 1.55 3ktnA1 LYS 321 HG3 0.10 0.00 0.04 -0.04 1.46 1.56 3ktnA1 LYS 321 HD2 0.06 0.02 -0.00 -0.04 1.69 1.73 3ktnA1 LYS 321 HD3 0.07 -0.01 -0.01 -0.04 1.68 1.69 3ktnA1 LYS 321 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.00 3ktnA1 LYS 321 HE3 0.06 0.04 -0.00 -0.04 2.99 3.05 3ktnA1 GLN 322 H 0.12 0.08 -0.33 -0.55 8.47 7.79 3ktnA1 GLN 322 HA 0.07 0.08 0.39 -0.75 4.36 4.15 3ktnA1 GLN 322 HB2 0.05 0.01 0.08 -0.04 2.15 2.25 3ktnA1 GLN 322 HB3 0.09 -0.02 0.17 -0.04 2.02 2.22 3ktnA1 GLN 322 HG2 0.04 0.03 -0.29 -0.04 2.40 2.14 3ktnA1 GLN 322 HG3 0.02 0.01 -0.01 -0.04 2.39 2.37 3ktnA1 GLN 322 HE21 -0.00 0.10 -0.01 -0.04 6.97 7.01 3ktnA1 GLN 322 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 3ktnA1 VAL 323 H 0.10 0.49 -0.11 -0.55 8.24 8.17 3ktnA1 VAL 323 HA -0.03 0.06 0.36 -0.75 4.13 3.76 3ktnA1 VAL 323 HB -0.11 0.09 0.11 -0.04 2.12 2.16 3ktnA1 VAL 323 HG13 -0.69 -0.01 -0.10 -0.04 0.97 0.13 3ktnA1 VAL 323 HG23 -0.11 0.07 -0.04 -0.04 0.95 0.82 3ktnA1 ASN 324 H 0.16 0.58 -0.12 -0.55 8.53 8.60 3ktnA1 ASN 324 HA 0.09 -0.00 0.41 -0.75 4.76 4.50 3ktnA1 ASN 324 HB2 0.15 0.08 0.12 -0.04 2.88 3.20 3ktnA1 ASN 324 HB3 0.09 -0.05 -0.00 -0.04 2.79 2.79 3ktnA1 ASN 324 HD21 0.23 -0.01 -0.04 -0.04 7.03 7.17 3ktnA1 ASN 324 HD22 0.17 -0.04 -0.08 -0.04 7.74 7.75 3ktnA1 HIS 325 H 0.20 0.48 -0.34 -0.55 8.41 8.21 3ktnA1 HIS 325 HA 0.15 -0.03 0.43 -0.75 4.63 4.43 3ktnA1 HIS 325 HB2 0.10 -0.01 0.09 -0.04 3.26 3.40 3ktnA1 HIS 325 HB3 0.07 0.15 0.15 -0.04 3.20 3.53 3ktnA1 HIS 325 HD2 0.07 0.08 -0.36 -0.04 6.97 6.71 3ktnA1 HIS 325 HE1 -0.04 -0.07 -0.03 -0.04 7.75 7.57 3ktnA1 VAL 326 H 0.14 0.42 -0.23 -0.55 8.24 8.02 3ktnA1 VAL 326 HA 0.10 0.12 0.30 -0.75 4.13 3.89 3ktnA1 VAL 326 HB 0.03 0.11 0.13 -0.04 2.12 2.35 3ktnA1 VAL 326 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.84 3ktnA1 VAL 326 HG23 0.09 0.06 0.02 -0.04 0.95 1.07 3ktnA1 LEU 327 H 0.00 0.37 -0.21 -0.55 8.37 7.99 3ktnA1 LEU 327 HA -0.03 0.03 0.41 -0.75 4.35 4.00 3ktnA1 LEU 327 HB2 -0.01 0.05 0.16 -0.04 1.64 1.79 3ktnA1 LEU 327 HB3 -0.04 -0.06 -0.04 -0.04 1.64 1.46 3ktnA1 LEU 327 HG -0.02 0.08 -0.01 -0.04 1.64 1.65 3ktnA1 LEU 327 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.79 3ktnA1 LEU 327 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3ktnA1 GLU 328 H -0.12 0.69 -0.04 -0.55 8.60 8.59 3ktnA1 GLU 328 HA -0.23 0.03 0.56 -0.75 4.29 3.90 3ktnA1 GLU 328 HB2 -0.31 0.09 0.11 -0.04 2.09 1.94 3ktnA1 GLU 328 HB3 -0.63 -0.09 0.03 -0.04 1.99 1.26 3ktnA1 GLU 328 HG2 -0.15 -0.06 0.02 -0.04 2.34 2.11 3ktnA1 GLU 328 HG3 -0.10 -0.02 0.02 -0.04 2.34 2.19 3ktnA1 HIS 329 H -0.24 0.69 -0.27 -0.55 8.41 8.04 3ktnA1 HIS 329 HA -0.11 0.09 0.87 -0.75 4.63 4.72 3ktnA1 HIS 329 HB2 -0.84 0.13 0.21 -0.04 3.26 2.72 3ktnA1 HIS 329 HB3 -0.21 -0.15 0.14 -0.04 3.20 2.93 3ktnA1 HIS 329 HD2 -0.27 -0.01 -0.02 -0.04 6.97 6.63 3ktnA1 HIS 329 HE1 -0.03 -0.04 -0.02 -0.04 7.75 7.61 3ktnA1 PRO 330 HA 0.01 0.18 0.46 -0.51 4.44 4.58 3ktnA1 PRO 330 HB2 -0.00 -0.08 -0.01 -0.04 2.28 2.15 3ktnA1 PRO 330 HB3 -0.00 -0.00 0.10 -0.04 2.02 2.07 3ktnA1 PRO 330 HG2 -0.03 -0.05 0.03 -0.04 2.03 1.94 3ktnA1 PRO 330 HG3 -0.04 0.27 0.05 -0.04 2.03 2.26 3ktnA1 PRO 330 HD2 -0.03 -0.01 0.05 -0.04 3.68 3.64 3ktnA1 PRO 330 HD3 -0.11 0.19 -0.74 -0.04 3.65 2.95 3ktnA1 ASN 331 H 0.03 0.07 -0.31 -0.55 8.53 7.77 3ktnA1 ASN 331 HA 0.03 0.23 0.79 -0.75 4.76 5.06 3ktnA1 ASN 331 HB2 0.03 -0.01 -0.01 -0.04 2.88 2.85 3ktnA1 ASN 331 HB3 0.02 -0.03 0.11 -0.04 2.79 2.85 3ktnA1 ASN 331 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.91 3ktnA1 ASN 331 HD22 0.01 0.04 -0.04 -0.04 7.74 7.72 3ktnA1 ILE 332 H 0.06 0.42 -0.27 -0.55 8.25 7.91 3ktnA1 ILE 332 HA 0.06 0.04 0.74 -0.75 4.18 4.26 3ktnA1 ILE 332 HB 0.27 0.16 0.14 -0.04 1.89 2.42 3ktnA1 ILE 332 HG12 0.04 -0.07 -0.01 -0.04 1.49 1.41 3ktnA1 ILE 332 HG13 -0.06 0.00 0.02 -0.04 1.21 1.14 3ktnA1 ILE 332 HG23 0.14 -0.04 -0.09 -0.04 0.93 0.89 3ktnA1 ILE 332 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 3ktnA1 ASP 333 H 0.05 0.16 0.12 -0.55 8.40 8.18 3ktnA1 ASP 333 HA 0.06 0.26 0.78 -0.75 4.63 4.98 3ktnA1 ASP 333 HB2 0.03 -0.01 0.12 -0.04 2.71 2.81 3ktnA1 ASP 333 HB3 0.03 0.05 -0.04 -0.04 2.70 2.70 3ktnA1 LEU 334 H 0.04 0.13 -0.12 -0.55 8.37 7.87 3ktnA1 LEU 334 HA 0.00 0.16 0.74 -0.75 4.35 4.50 3ktnA1 LEU 334 HB2 0.01 0.06 -0.19 -0.04 1.64 1.49 3ktnA1 LEU 334 HB3 0.01 -0.06 0.04 -0.04 1.64 1.60 3ktnA1 LEU 334 HG 0.01 -0.05 -0.12 -0.04 1.64 1.44 3ktnA1 LEU 334 HD13 -0.00 -0.02 -0.30 -0.04 0.93 0.56 3ktnA1 LEU 334 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 3ktnA1 ILE 335 H -0.03 0.24 0.07 -0.55 8.25 7.98 3ktnA1 ILE 335 HA -0.02 0.15 0.93 -0.75 4.18 4.49 3ktnA1 ILE 335 HB -0.09 0.01 0.04 -0.04 1.89 1.81 3ktnA1 ILE 335 HG12 -0.21 0.04 -0.13 -0.04 1.49 1.14 3ktnA1 ILE 335 HG13 -0.16 -0.06 -0.40 -0.04 1.21 0.55 3ktnA1 ILE 335 HG23 -0.07 -0.01 -0.21 -0.04 0.93 0.60 3ktnA1 ILE 335 HD13 -0.68 0.02 -0.09 -0.04 0.88 0.08 3ktnA1 ARG 336 H 0.01 0.20 0.13 -0.55 8.46 8.25 3ktnA1 ARG 336 HA 0.01 0.19 0.93 -0.75 4.34 4.72 3ktnA1 ARG 336 HB2 0.04 -0.02 0.10 -0.04 1.90 1.98 3ktnA1 ARG 336 HB3 0.05 0.02 -0.03 -0.04 1.80 1.80 3ktnA1 ARG 336 HG2 0.01 0.07 -0.14 -0.04 1.67 1.57 3ktnA1 ARG 336 HG3 0.01 -0.00 -0.19 -0.04 1.67 1.45 3ktnA1 ARG 336 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 3ktnA1 ARG 336 HD3 0.02 0.01 -0.04 -0.04 3.22 3.16 3ktnA1 GLU 337 H 0.01 0.29 0.18 -0.55 8.60 8.54 3ktnA1 GLU 337 HA 0.01 0.13 0.81 -0.75 4.29 4.48 3ktnA1 GLU 337 HB2 -0.02 0.06 -0.04 -0.04 2.09 2.04 3ktnA1 GLU 337 HB3 -0.05 -0.05 0.09 -0.04 1.99 1.94 3ktnA1 GLU 337 HG2 -0.00 0.11 -0.25 -0.04 2.34 2.16 3ktnA1 GLU 337 HG3 -0.01 -0.05 -0.56 -0.04 2.34 1.67 3ktnA1 GLY 338 H -0.17 0.15 0.12 -0.55 8.43 7.99 3ktnA1 GLY 338 HA2 -0.10 0.04 0.32 -0.51 4.01 3.76 3ktnA1 GLY 338 HA3 -0.04 0.19 0.59 -0.51 4.01 4.24 3ktnA1 HIS 339 H -0.23 0.03 -0.32 -0.55 8.41 7.35 3ktnA1 HIS 339 HA -0.00 0.16 0.22 -0.75 4.63 4.26 3ktnA1 HIS 339 HB2 -0.00 0.03 0.00 -0.04 3.26 3.25 3ktnA1 HIS 339 HB3 -0.00 0.03 -0.09 -0.04 3.20 3.10 3ktnA1 HIS 339 HD2 -0.00 0.09 -0.08 -0.04 6.97 6.93 3ktnA1 HIS 339 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71