============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 3 0.900 12.112 58.555 29.883 -99.200 -91.000 TYR 7 0.840 1.406 47.243 31.658 -99.200 -91.000 PHE 8 1.000 4.652 45.650 23.841 -99.200 -91.000 PHE 9 1.000 -1.929 43.081 28.255 -99.200 -91.000 PHE 22 1.000 -3.251 37.217 29.094 -99.200 -91.000 TYR 27 0.840 9.369 45.137 26.985 -99.200 -91.000 PHE 33 1.000 6.782 47.680 34.296 -99.200 -91.000 PHE 36 1.000 -0.806 35.550 34.622 -99.200 -91.000 TRP 51 1.040 13.524 49.306 37.334 -99.200 -91.000 TRP6 51 1.020 11.257 49.590 36.658 -99.200 -91.000 TYR 59 0.840 3.040 47.214 41.098 -99.200 -91.000 TRP 60 1.040 4.798 42.824 43.589 -99.200 -91.000 TRP6 60 1.020 5.399 42.857 41.309 -99.200 -91.000 HIS 70 0.900 -5.759 43.582 31.513 -99.200 -91.000 HIS 74 0.900 -6.153 39.389 25.558 -99.200 -91.000 TYR 84 0.840 -17.527 39.256 16.193 -99.200 -91.000 TYR 85 0.840 -12.377 37.728 11.382 -99.200 -91.000 HIS 93 0.900 -7.876 30.771 14.336 -99.200 -91.000 TYR 99 0.840 -3.284 48.272 28.396 -99.200 -91.000 TRP 107 1.040 10.042 62.378 33.177 -99.200 -91.000 TRP6 107 1.020 10.648 61.602 35.327 -99.200 -91.000 PHE 109 1.000 -1.555 61.812 26.671 -99.200 -91.000 TYR 113 0.840 1.033 54.941 21.025 -99.200 -91.000 HIS 114 0.900 -6.967 48.903 23.888 -99.200 -91.000 TYR 116 0.840 -8.409 42.498 20.251 -99.200 -91.000 TYR 118 0.840 -8.781 36.114 15.171 -99.200 -91.000 TYR 123 0.840 -11.508 42.633 15.463 -99.200 -91.000 TRP 133 1.040 -13.225 52.712 19.434 -99.200 -91.000 TRP6 133 1.020 -11.605 51.564 20.725 -99.200 -91.000 HIS 145 0.900 -20.752 50.288 13.754 -99.200 -91.000 TRP 147 1.040 -15.457 47.394 22.385 -99.200 -91.000 TRP6 147 1.020 -13.171 46.940 22.006 -99.200 -91.000 HIS 151 0.900 -20.969 56.484 25.691 -99.200 -91.000 TYR 159 0.840 -4.093 52.611 31.893 -99.200 -91.000 TRP 167 1.040 0.112 53.527 38.410 -99.200 -91.000 TRP6 167 1.020 1.138 52.557 40.307 -99.200 -91.000 TYR 171 0.840 5.651 51.484 37.072 -99.200 -91.000 HIS 188 0.900 34.468 45.950 17.605 -99.200 -91.000 HIS 191 0.900 40.427 44.887 6.143 -99.200 -91.000 HIS 192 0.900 37.432 37.321 6.647 -99.200 -91.000 HIS 197 0.900 38.877 40.675 -5.979 -99.200 -91.000 TRP 204 1.040 31.184 44.516 15.148 -99.200 -91.000 TRP6 204 1.020 29.480 43.044 15.840 -99.200 -91.000 PHE 208 1.000 23.109 50.136 20.649 -99.200 -91.000 TYR 209 0.840 17.948 51.561 28.157 -99.200 -91.000 TRP 217 1.040 29.687 50.977 6.854 -99.200 -91.000 TRP6 217 1.020 31.999 51.331 7.242 -99.200 -91.000 PHE 241 1.000 18.111 46.977 23.560 -99.200 -91.000 TRP 244 1.040 26.629 42.841 12.647 -99.200 -91.000 TRP6 244 1.020 26.489 42.517 10.306 -99.200 -91.000 TYR 257 0.840 33.897 52.186 1.114 -99.200 -91.000 HIS 260 0.900 29.409 59.393 8.720 -99.200 -91.000 HIS 263 0.900 22.590 55.457 22.018 -99.200 -91.000 TRP 274 1.040 41.168 49.378 8.492 -99.200 -91.000 TRP6 274 1.020 40.545 47.820 10.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3klaA1 GLY 1 HA2 -0.01 -0.13 0.15 -0.51 4.01 3.51 3klaA1 GLY 1 HA3 -0.08 -0.03 0.19 -0.51 4.01 3.58 3klaA1 SER 2 H -0.09 0.00 0.08 -0.55 8.46 7.90 3klaA1 SER 2 HA 0.01 0.10 0.41 -0.75 4.49 4.26 3klaA1 SER 2 HB2 -0.07 -0.06 0.06 -0.04 3.95 3.83 3klaA1 SER 2 HB3 -0.02 0.15 0.16 -0.04 3.93 4.18 3klaA1 HIS 3 H 0.05 0.45 0.29 -0.55 8.41 8.66 3klaA1 HIS 3 HA -0.01 0.15 0.80 -0.75 4.63 4.82 3klaA1 HIS 3 HB2 -0.17 -0.05 -0.04 -0.04 3.26 2.96 3klaA1 HIS 3 HB3 -0.12 -0.06 0.05 -0.04 3.20 3.03 3klaA1 HIS 3 HD2 0.10 0.02 -0.16 -0.04 6.97 6.88 3klaA1 HIS 3 HE1 0.09 0.13 -0.05 -0.04 7.75 7.87 3klaA1 SER 4 H 0.12 0.17 0.26 -0.55 8.46 8.46 3klaA1 SER 4 HA 0.08 0.27 1.04 -0.75 4.49 5.13 3klaA1 SER 4 HB2 0.06 0.10 0.02 -0.04 3.95 4.10 3klaA1 SER 4 HB3 0.05 -0.01 -0.11 -0.04 3.93 3.82 3klaA1 MET 5 H 0.12 0.60 0.40 -0.55 8.47 9.05 3klaA1 MET 5 HA 0.14 0.32 0.96 -0.75 4.52 5.19 3klaA1 MET 5 HB2 0.14 0.00 0.12 -0.04 2.15 2.38 3klaA1 MET 5 HB3 0.19 -0.09 0.20 -0.04 2.03 2.28 3klaA1 MET 5 HG2 0.09 -0.05 -0.12 -0.04 2.63 2.50 3klaA1 MET 5 HG3 0.19 0.18 0.13 -0.04 2.56 3.02 3klaA1 MET 5 HE3 0.41 0.02 0.01 -0.04 2.10 2.50 3klaA1 ARG 6 H 0.08 0.61 0.35 -0.55 8.46 8.95 3klaA1 ARG 6 HA -0.05 0.25 1.08 -0.75 4.34 4.86 3klaA1 ARG 6 HB2 0.12 -0.02 0.00 -0.04 1.90 1.96 3klaA1 ARG 6 HB3 -0.59 0.02 -0.09 -0.04 1.80 1.10 3klaA1 ARG 6 HG2 0.02 -0.07 -0.73 -0.04 1.67 0.85 3klaA1 ARG 6 HG3 0.02 0.01 -0.22 -0.04 1.67 1.44 3klaA1 ARG 6 HD2 -0.28 -0.02 -0.17 -0.04 3.22 2.71 3klaA1 ARG 6 HD3 -0.07 0.04 -0.17 -0.04 3.22 2.98 3klaA1 TYR 7 H -0.19 0.70 0.45 -0.55 8.29 8.71 3klaA1 TYR 7 HA -0.24 0.29 1.17 -0.75 4.56 5.02 3klaA1 TYR 7 HB2 -0.68 -0.04 0.16 -0.04 3.06 2.46 3klaA1 TYR 7 HB3 -0.80 0.01 -0.00 -0.04 2.98 2.15 3klaA1 TYR 7 HD2 -0.07 0.05 -0.12 -0.04 7.15 6.98 3klaA1 TYR 7 HE2 0.11 -0.02 -0.11 -0.04 6.85 6.80 3klaA1 PHE 8 H -0.22 0.65 0.40 -0.55 8.34 8.62 3klaA1 PHE 8 HA -0.11 0.25 1.07 -0.75 4.62 5.09 3klaA1 PHE 8 HB2 -0.10 -0.04 0.14 -0.04 3.15 3.11 3klaA1 PHE 8 HB3 -0.08 0.02 -0.00 -0.04 3.06 2.96 3klaA1 PHE 8 HD2 0.02 0.03 -0.12 -0.04 7.28 7.17 3klaA1 PHE 8 HE2 -0.12 0.01 -0.14 -0.04 7.38 7.08 3klaA1 PHE 8 HZ -0.17 0.01 -0.14 -0.04 7.32 6.97 3klaA1 PHE 9 H 0.21 0.72 0.44 -0.55 8.34 9.16 3klaA1 PHE 9 HA -0.13 0.33 1.18 -0.75 4.62 5.24 3klaA1 PHE 9 HB2 0.29 -0.10 0.13 -0.04 3.15 3.43 3klaA1 PHE 9 HB3 -0.02 0.03 -0.01 -0.04 3.06 3.02 3klaA1 PHE 9 HD2 0.05 0.08 -0.13 -0.04 7.28 7.24 3klaA1 PHE 9 HE2 -0.39 -0.01 -0.14 -0.04 7.38 6.80 3klaA1 PHE 9 HZ -0.36 -0.00 -0.11 -0.04 7.32 6.81 3klaA1 THR 10 H -0.12 0.68 0.39 -0.55 8.28 8.68 3klaA1 THR 10 HA 0.15 0.28 1.08 -0.75 4.39 5.14 3klaA1 THR 10 HB -0.01 -0.06 0.14 -0.04 4.32 4.36 3klaA1 THR 10 HG23 0.04 -0.00 -0.14 -0.04 1.22 1.09 3klaA1 SER 11 H 0.23 0.70 0.36 -0.55 8.46 9.21 3klaA1 SER 11 HA 0.29 0.46 1.10 -0.75 4.49 5.59 3klaA1 SER 11 HB2 0.71 -0.08 -0.06 -0.04 3.95 4.49 3klaA1 SER 11 HB3 0.32 -0.09 0.08 -0.04 3.93 4.20 3klaA1 VAL 12 H 0.14 0.61 0.25 -0.55 8.24 8.70 3klaA1 VAL 12 HA 0.09 0.28 1.18 -0.75 4.13 4.93 3klaA1 VAL 12 HB 0.05 -0.07 0.14 -0.04 2.12 2.19 3klaA1 VAL 12 HG13 0.02 0.06 -0.10 -0.04 0.97 0.91 3klaA1 VAL 12 HG23 0.04 -0.02 -0.20 -0.04 0.95 0.74 3klaA1 SER 13 H 0.11 0.42 0.31 -0.55 8.46 8.75 3klaA1 SER 13 HA 0.08 0.03 0.64 -0.75 4.49 4.49 3klaA1 SER 13 HB2 0.09 0.05 0.08 -0.04 3.95 4.12 3klaA1 SER 13 HB3 0.11 -0.02 0.13 -0.04 3.93 4.11 3klaA1 ARG 14 H 0.05 0.16 -0.06 -0.55 8.46 8.05 3klaA1 ARG 14 HA 0.02 0.16 0.69 -0.75 4.34 4.46 3klaA1 ARG 14 HB2 0.03 0.14 -0.15 -0.04 1.90 1.89 3klaA1 ARG 14 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.76 3klaA1 ARG 14 HG2 0.02 0.05 -0.22 -0.04 1.67 1.48 3klaA1 ARG 14 HG3 0.04 0.01 -0.32 -0.04 1.67 1.37 3klaA1 ARG 14 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 3klaA1 ARG 14 HD3 0.02 -0.09 -0.03 -0.04 3.22 3.08 3klaA1 PRO 15 HA 0.03 -0.05 0.38 -0.51 4.44 4.29 3klaA1 PRO 15 HB2 0.03 0.07 0.09 -0.04 2.28 2.42 3klaA1 PRO 15 HB3 0.04 0.09 0.13 -0.04 2.02 2.24 3klaA1 PRO 15 HG2 0.06 0.22 -0.41 -0.04 2.03 1.86 3klaA1 PRO 15 HG3 0.06 -0.09 -0.05 -0.04 2.03 1.91 3klaA1 PRO 15 HD2 0.02 0.12 -0.15 -0.04 3.68 3.63 3klaA1 PRO 15 HD3 0.05 -0.01 -0.52 -0.04 3.65 3.13 3klaA1 GLY 16 H 0.02 0.10 0.23 -0.55 8.43 8.24 3klaA1 GLY 16 HA2 0.01 -0.04 0.38 -0.51 4.01 3.85 3klaA1 GLY 16 HA3 0.01 0.12 0.47 -0.51 4.01 4.09 3klaA1 ARG 17 H 0.02 0.63 -0.36 -0.55 8.46 8.20 3klaA1 ARG 17 HA 0.01 0.12 0.79 -0.75 4.34 4.50 3klaA1 ARG 17 HB2 0.01 0.05 -0.03 -0.04 1.90 1.89 3klaA1 ARG 17 HB3 0.01 -0.06 0.15 -0.04 1.80 1.85 3klaA1 ARG 17 HG2 0.01 0.02 -0.13 -0.04 1.67 1.53 3klaA1 ARG 17 HG3 0.01 0.11 -0.37 -0.04 1.67 1.38 3klaA1 ARG 17 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.12 3klaA1 ARG 17 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 3klaA1 GLY 18 H 0.02 -0.04 -0.07 -0.55 8.43 7.79 3klaA1 GLY 18 HA2 0.02 -0.05 0.28 -0.51 4.01 3.75 3klaA1 GLY 18 HA3 0.02 0.16 0.62 -0.51 4.01 4.30 3klaA1 GLU 19 H 0.03 0.08 0.14 -0.55 8.60 8.30 3klaA1 GLU 19 HA 0.03 0.04 0.36 -0.75 4.29 3.97 3klaA1 GLU 19 HB2 0.03 -0.06 0.15 -0.04 2.09 2.18 3klaA1 GLU 19 HB3 0.05 0.12 -0.01 -0.04 1.99 2.11 3klaA1 GLU 19 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 3klaA1 GLU 19 HG3 0.03 0.03 0.07 -0.04 2.34 2.43 3klaA1 PRO 20 HA 0.07 0.12 0.55 -0.51 4.44 4.67 3klaA1 PRO 20 HB2 0.14 0.05 -0.19 -0.04 2.28 2.23 3klaA1 PRO 20 HB3 0.10 -0.07 -0.10 -0.04 2.02 1.91 3klaA1 PRO 20 HG2 0.07 0.01 0.03 -0.04 2.03 2.11 3klaA1 PRO 20 HG3 0.07 0.03 0.06 -0.04 2.03 2.15 3klaA1 PRO 20 HD2 0.05 0.05 0.20 -0.04 3.68 3.93 3klaA1 PRO 20 HD3 0.05 0.11 0.17 -0.04 3.65 3.94 3klaA1 ARG 21 H 0.08 0.44 0.29 -0.55 8.46 8.71 3klaA1 ARG 21 HA 0.10 0.04 0.63 -0.75 4.34 4.35 3klaA1 ARG 21 HB2 0.05 0.09 0.15 -0.04 1.90 2.14 3klaA1 ARG 21 HB3 0.07 -0.07 0.17 -0.04 1.80 1.93 3klaA1 ARG 21 HG2 0.02 0.01 -0.03 -0.04 1.67 1.63 3klaA1 ARG 21 HG3 0.04 -0.03 -0.16 -0.04 1.67 1.48 3klaA1 ARG 21 HD2 0.04 -0.08 0.10 -0.04 3.22 3.24 3klaA1 ARG 21 HD3 0.02 0.09 0.03 -0.04 3.22 3.31 3klaA1 PHE 22 H 0.21 0.10 0.24 -0.55 8.34 8.34 3klaA1 PHE 22 HA 0.12 0.37 0.91 -0.75 4.62 5.26 3klaA1 PHE 22 HB2 0.12 0.09 -0.06 -0.04 3.15 3.27 3klaA1 PHE 22 HB3 0.21 -0.09 0.13 -0.04 3.06 3.27 3klaA1 PHE 22 HD2 0.25 -0.01 -0.13 -0.04 7.28 7.35 3klaA1 PHE 22 HE2 -0.37 -0.01 -0.17 -0.04 7.38 6.78 3klaA1 PHE 22 HZ 0.01 -0.04 -0.19 -0.04 7.32 7.06 3klaA1 ILE 23 H -0.33 0.69 0.34 -0.55 8.25 8.41 3klaA1 ILE 23 HA -0.14 0.30 1.21 -0.75 4.18 4.80 3klaA1 ILE 23 HB -0.10 -0.03 0.15 -0.04 1.89 1.87 3klaA1 ILE 23 HG12 -0.08 -0.01 0.07 -0.04 1.49 1.43 3klaA1 ILE 23 HG13 -0.04 -0.13 -0.38 -0.04 1.21 0.62 3klaA1 ILE 23 HG23 -0.10 0.01 -0.10 -0.04 0.93 0.70 3klaA1 ILE 23 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.77 3klaA1 ALA 24 H -0.09 0.63 0.42 -0.55 8.40 8.81 3klaA1 ALA 24 HA -0.35 0.34 1.17 -0.75 4.34 4.75 3klaA1 ALA 24 HB3 -0.02 -0.02 0.01 -0.04 1.41 1.33 3klaA1 VAL 25 H -0.23 0.65 0.43 -0.55 8.24 8.55 3klaA1 VAL 25 HA -0.13 0.27 1.01 -0.75 4.13 4.54 3klaA1 VAL 25 HB -0.11 0.05 0.13 -0.04 2.12 2.15 3klaA1 VAL 25 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.71 3klaA1 VAL 25 HG23 0.18 0.00 -0.02 -0.04 0.95 1.08 3klaA1 GLY 26 H -0.34 0.49 0.37 -0.55 8.43 8.41 3klaA1 GLY 26 HA2 -0.28 0.31 1.20 -0.51 4.01 4.73 3klaA1 GLY 26 HA3 -0.69 -0.03 0.37 -0.51 4.01 3.15 3klaA1 TYR 27 H 0.19 0.74 0.41 -0.55 8.29 9.08 3klaA1 TYR 27 HA 0.32 0.19 0.99 -0.75 4.56 5.31 3klaA1 TYR 27 HB2 0.24 -0.06 0.02 -0.04 3.06 3.22 3klaA1 TYR 27 HB3 0.20 0.25 -0.25 -0.04 2.98 3.14 3klaA1 TYR 27 HD2 0.21 -0.00 -0.45 -0.04 7.15 6.86 3klaA1 TYR 27 HE2 -0.03 0.01 -0.16 -0.04 6.85 6.63 3klaA1 VAL 28 H 0.43 0.66 0.22 -0.55 8.24 9.00 3klaA1 VAL 28 HA 0.16 0.23 0.89 -0.75 4.13 4.65 3klaA1 VAL 28 HB 0.11 -0.00 0.14 -0.04 2.12 2.33 3klaA1 VAL 28 HG13 -0.08 0.01 -0.08 -0.04 0.97 0.77 3klaA1 VAL 28 HG23 -0.22 -0.03 -0.02 -0.04 0.95 0.64 3klaA1 ASP 29 H 0.15 0.60 0.22 -0.55 8.40 8.83 3klaA1 ASP 29 HA 0.11 -0.02 0.34 -0.75 4.63 4.31 3klaA1 ASP 29 HB2 0.28 0.19 0.13 -0.04 2.71 3.27 3klaA1 ASP 29 HB3 0.12 -0.06 0.27 -0.04 2.70 2.99 3klaA1 ASP 30 H 0.23 0.18 0.21 -0.55 8.40 8.47 3klaA1 ASP 30 HA 0.22 0.16 0.71 -0.75 4.63 4.97 3klaA1 ASP 30 HB2 0.15 0.06 0.15 -0.04 2.71 3.03 3klaA1 ASP 30 HB3 0.22 0.02 0.19 -0.04 2.70 3.09 3klaA1 THR 31 H 0.44 0.64 -0.30 -0.55 8.28 8.50 3klaA1 THR 31 HA 0.32 0.14 0.98 -0.75 4.39 5.07 3klaA1 THR 31 HB 0.38 0.05 0.16 -0.04 4.32 4.87 3klaA1 THR 31 HG23 0.32 0.02 -0.10 -0.04 1.22 1.42 3klaA1 GLN 32 H 0.00 0.14 0.12 -0.55 8.47 8.19 3klaA1 GLN 32 HA -0.68 0.14 0.72 -0.75 4.36 3.77 3klaA1 GLN 32 HB2 -0.61 -0.02 0.09 -0.04 2.15 1.57 3klaA1 GLN 32 HB3 -0.25 0.04 0.05 -0.04 2.02 1.82 3klaA1 GLN 32 HG2 -0.40 -0.09 0.05 -0.04 2.40 1.92 3klaA1 GLN 32 HG3 -0.81 -0.01 0.08 -0.04 2.39 1.61 3klaA1 GLN 32 HE21 -0.15 -0.05 -0.05 -0.04 6.97 6.69 3klaA1 GLN 32 HE22 -0.23 0.27 -0.07 -0.04 7.69 7.63 3klaA1 PHE 33 H -0.33 0.54 0.43 -0.55 8.34 8.43 3klaA1 PHE 33 HA -0.40 0.16 0.78 -0.75 4.62 4.41 3klaA1 PHE 33 HB2 -1.04 -0.10 0.07 -0.04 3.15 2.04 3klaA1 PHE 33 HB3 -0.25 0.10 -0.23 -0.04 3.06 2.65 3klaA1 PHE 33 HD2 -0.19 -0.01 -0.20 -0.04 7.28 6.83 3klaA1 PHE 33 HE2 -0.17 0.04 -0.26 -0.04 7.38 6.95 3klaA1 PHE 33 HZ 0.01 -0.01 -0.13 -0.04 7.32 7.15 3klaA1 VAL 34 H -0.70 0.23 0.37 -0.55 8.24 7.59 3klaA1 VAL 34 HA -0.13 0.29 0.82 -0.75 4.13 4.35 3klaA1 VAL 34 HB -0.01 0.05 0.03 -0.04 2.12 2.15 3klaA1 VAL 34 HG13 0.08 -0.01 -0.23 -0.04 0.97 0.78 3klaA1 VAL 34 HG23 -0.65 -0.04 -0.09 -0.04 0.95 0.13 3klaA1 ARG 35 H -0.04 0.61 0.35 -0.55 8.46 8.82 3klaA1 ARG 35 HA -0.08 0.28 0.81 -0.75 4.34 4.60 3klaA1 ARG 35 HB2 -0.09 0.03 0.15 -0.04 1.90 1.95 3klaA1 ARG 35 HB3 -0.12 0.00 -0.08 -0.04 1.80 1.56 3klaA1 ARG 35 HG2 -0.10 0.06 -0.09 -0.04 1.67 1.50 3klaA1 ARG 35 HG3 -0.07 -0.05 -0.29 -0.04 1.67 1.22 3klaA1 ARG 35 HD2 -0.11 -0.05 -0.12 -0.04 3.22 2.91 3klaA1 ARG 35 HD3 -0.10 0.03 -0.07 -0.04 3.22 3.03 3klaA1 PHE 36 H 0.05 0.68 0.41 -0.55 8.34 8.93 3klaA1 PHE 36 HA -0.01 0.20 0.53 -0.75 4.62 4.58 3klaA1 PHE 36 HB2 0.04 0.02 -0.02 -0.04 3.15 3.14 3klaA1 PHE 36 HB3 0.04 -0.08 0.06 -0.04 3.06 3.04 3klaA1 PHE 36 HD2 0.16 -0.00 -0.49 -0.04 7.28 6.91 3klaA1 PHE 36 HE2 0.15 0.02 -0.35 -0.04 7.38 7.16 3klaA1 PHE 36 HZ 0.06 0.06 -0.12 -0.04 7.32 7.29 3klaA1 ASP 37 H -0.68 0.26 0.10 -0.55 8.40 7.54 3klaA1 ASP 37 HA -0.19 0.31 1.10 -0.75 4.63 5.10 3klaA1 ASP 37 HB2 -0.15 0.08 0.01 -0.04 2.71 2.61 3klaA1 ASP 37 HB3 -0.22 -0.03 0.16 -0.04 2.70 2.57 3klaA1 SER 38 H -0.02 0.71 0.35 -0.55 8.46 8.96 3klaA1 SER 38 HA -0.11 0.07 0.43 -0.75 4.49 4.13 3klaA1 SER 38 HB2 0.16 0.08 0.13 -0.04 3.95 4.27 3klaA1 SER 38 HB3 0.37 0.02 0.22 -0.04 3.93 4.49 3klaA1 ASP 39 H -0.09 -0.04 -0.34 -0.55 8.40 7.38 3klaA1 ASP 39 HA -0.03 0.23 0.55 -0.75 4.63 4.62 3klaA1 ASP 39 HB2 -0.04 -0.07 0.04 -0.04 2.71 2.59 3klaA1 ASP 39 HB3 -0.03 0.02 0.07 -0.04 2.70 2.71 3klaA1 ALA 40 H -0.17 0.27 -0.26 -0.55 8.40 7.69 3klaA1 ALA 40 HA -0.08 0.10 0.57 -0.75 4.34 4.18 3klaA1 ALA 40 HB3 -0.16 -0.01 0.12 -0.04 1.41 1.33 3klaA1 ALA 41 H -0.07 0.10 0.17 -0.55 8.40 8.06 3klaA1 ALA 41 HA -0.04 0.19 0.37 -0.75 4.34 4.11 3klaA1 ALA 41 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 3klaA1 SER 42 H -0.07 0.00 -0.11 -0.55 8.46 7.73 3klaA1 SER 42 HA -0.03 0.10 0.19 -0.75 4.49 4.00 3klaA1 SER 42 HB2 -0.04 0.06 0.03 -0.04 3.95 3.95 3klaA1 SER 42 HB3 -0.06 -0.02 0.08 -0.04 3.93 3.89 3klaA1 GLN 43 H -0.07 0.09 -0.32 -0.55 8.47 7.62 3klaA1 GLN 43 HA 0.06 0.02 0.22 -0.75 4.36 3.91 3klaA1 GLN 43 HB2 0.06 0.20 0.03 -0.04 2.15 2.40 3klaA1 GLN 43 HB3 0.15 -0.08 0.21 -0.04 2.02 2.25 3klaA1 GLN 43 HG2 0.01 0.16 -0.23 -0.04 2.40 2.30 3klaA1 GLN 43 HG3 0.05 -0.06 -0.02 -0.04 2.39 2.31 3klaA1 GLN 43 HE21 -0.05 0.23 0.11 -0.04 6.97 7.22 3klaA1 GLN 43 HE22 -0.05 0.50 0.03 -0.04 7.69 8.13 3klaA1 ARG 44 H 0.06 0.01 -0.26 -0.55 8.46 7.71 3klaA1 ARG 44 HA 0.21 0.16 0.84 -0.75 4.34 4.80 3klaA1 ARG 44 HB2 0.02 -0.09 -0.14 -0.04 1.90 1.65 3klaA1 ARG 44 HB3 0.08 0.13 -0.01 -0.04 1.80 1.95 3klaA1 ARG 44 HG2 0.09 0.08 -0.11 -0.04 1.67 1.69 3klaA1 ARG 44 HG3 0.05 0.22 -0.37 -0.04 1.67 1.53 3klaA1 ARG 44 HD2 0.04 -0.00 -0.04 -0.04 3.22 3.18 3klaA1 ARG 44 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.09 3klaA1 MET 45 H 0.20 0.09 0.09 -0.55 8.47 8.31 3klaA1 MET 45 HA 0.29 0.19 0.78 -0.75 4.52 5.02 3klaA1 MET 45 HB2 0.11 0.02 -0.14 -0.04 2.15 2.10 3klaA1 MET 45 HB3 0.32 -0.01 0.00 -0.04 2.03 2.30 3klaA1 MET 45 HG2 0.17 -0.06 -0.13 -0.04 2.63 2.57 3klaA1 MET 45 HG3 0.37 0.09 -0.15 -0.04 2.56 2.83 3klaA1 MET 45 HE3 -0.05 0.00 -0.13 -0.04 2.10 1.88 3klaA1 GLU 46 H 0.08 0.62 0.38 -0.55 8.60 9.13 3klaA1 GLU 46 HA -0.38 0.22 0.93 -0.75 4.29 4.31 3klaA1 GLU 46 HB2 -0.10 -0.07 0.06 -0.04 2.09 1.94 3klaA1 GLU 46 HB3 -0.19 0.12 0.00 -0.04 1.99 1.88 3klaA1 GLU 46 HG2 -0.15 0.01 -0.09 -0.04 2.34 2.07 3klaA1 GLU 46 HG3 -0.07 0.14 -0.21 -0.04 2.34 2.16 3klaA1 PRO 47 HA 0.11 0.16 0.67 -0.51 4.44 4.87 3klaA1 PRO 47 HB2 -0.12 0.02 -0.05 -0.04 2.28 2.09 3klaA1 PRO 47 HB3 0.03 0.04 0.00 -0.04 2.02 2.06 3klaA1 PRO 47 HG2 -0.28 0.01 0.09 -0.04 2.03 1.81 3klaA1 PRO 47 HG3 -0.46 0.09 0.08 -0.04 2.03 1.71 3klaA1 PRO 47 HD2 -0.54 0.08 0.25 -0.04 3.68 3.42 3klaA1 PRO 47 HD3 -1.60 0.18 0.15 -0.04 3.65 2.33 3klaA1 ARG 48 H -0.15 0.63 0.18 -0.55 8.46 8.57 3klaA1 ARG 48 HA -0.14 0.17 0.61 -0.75 4.34 4.22 3klaA1 ARG 48 HB2 -0.20 -0.11 -0.43 -0.04 1.90 1.12 3klaA1 ARG 48 HB3 -0.15 0.01 -0.02 -0.04 1.80 1.60 3klaA1 ARG 48 HG2 -0.13 0.03 -0.71 -0.04 1.67 0.82 3klaA1 ARG 48 HG3 -0.15 -0.03 -0.32 -0.04 1.67 1.12 3klaA1 ARG 48 HD2 -0.12 0.08 0.03 -0.04 3.22 3.17 3klaA1 ARG 48 HD3 -0.12 -0.02 -0.14 -0.04 3.22 2.89 3klaA1 ALA 49 H -0.27 0.13 0.20 -0.55 8.40 7.92 3klaA1 ALA 49 HA -0.26 0.28 0.74 -0.75 4.34 4.34 3klaA1 ALA 49 HB3 -0.98 0.07 0.13 -0.04 1.41 0.60 3klaA1 PRO 50 HA -0.08 0.10 0.43 -0.51 4.44 4.37 3klaA1 PRO 50 HB2 0.05 0.06 -0.01 -0.04 2.28 2.34 3klaA1 PRO 50 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 3klaA1 PRO 50 HG2 0.04 0.08 0.08 -0.04 2.03 2.18 3klaA1 PRO 50 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 3klaA1 PRO 50 HD2 -0.06 0.11 0.21 -0.04 3.68 3.90 3klaA1 PRO 50 HD3 -0.10 0.22 0.19 -0.04 3.65 3.91 3klaA1 TRP 51 H -0.51 0.13 -0.29 -0.55 7.97 6.75 3klaA1 TRP 51 HA 0.03 0.19 0.51 -0.75 4.62 4.61 3klaA1 TRP 51 HB2 0.01 0.07 -0.12 -0.04 3.23 3.15 3klaA1 TRP 51 HB3 0.01 0.03 0.09 -0.04 3.23 3.32 3klaA1 TRP 51 HD1 -0.01 0.01 0.06 -0.04 7.22 7.24 3klaA1 TRP 51 HE1 -0.02 0.08 0.01 -0.04 10.20 10.22 3klaA1 TRP 51 HE3 -0.06 0.00 -0.43 -0.04 7.59 7.07 3klaA1 TRP 51 HZ2 -0.06 0.09 -0.10 -0.04 7.44 7.33 3klaA1 TRP 51 HZ3 -0.76 -0.03 -0.08 -0.04 7.13 6.22 3klaA1 TRP 51 HH2 -1.02 -0.03 -0.09 -0.04 7.19 6.01 3klaA1 ILE 52 H -0.39 0.27 -0.26 -0.55 8.25 7.33 3klaA1 ILE 52 HA 0.12 0.18 0.85 -0.75 4.18 4.58 3klaA1 ILE 52 HB -0.58 -0.02 0.02 -0.04 1.89 1.26 3klaA1 ILE 52 HG12 0.12 0.01 -0.04 -0.04 1.49 1.54 3klaA1 ILE 52 HG13 -0.17 -0.03 0.10 -0.04 1.21 1.06 3klaA1 ILE 52 HG23 -0.02 0.12 0.07 -0.04 0.93 1.05 3klaA1 ILE 52 HD13 -0.22 0.00 -0.02 -0.04 0.88 0.61 3klaA1 GLU 53 H 0.02 0.21 -0.19 -0.55 8.60 8.10 3klaA1 GLU 53 HA 0.21 0.04 0.33 -0.75 4.29 4.12 3klaA1 GLU 53 HB2 0.03 0.19 0.17 -0.04 2.09 2.44 3klaA1 GLU 53 HB3 0.02 0.00 0.01 -0.04 1.99 1.98 3klaA1 GLU 53 HG2 -0.08 -0.02 0.04 -0.04 2.34 2.24 3klaA1 GLU 53 HG3 -0.07 0.07 0.05 -0.04 2.34 2.35 3klaA1 GLN 54 H 0.14 0.10 -0.40 -0.55 8.47 7.77 3klaA1 GLN 54 HA 0.14 0.10 0.39 -0.75 4.36 4.24 3klaA1 GLN 54 HB2 0.11 0.02 -0.11 -0.04 2.15 2.13 3klaA1 GLN 54 HB3 0.10 -0.03 0.09 -0.04 2.02 2.14 3klaA1 GLN 54 HG2 0.08 -0.02 0.00 -0.04 2.40 2.43 3klaA1 GLN 54 HG3 0.10 -0.03 0.01 -0.04 2.39 2.43 3klaA1 GLN 54 HE21 0.13 0.02 0.03 -0.04 6.97 7.11 3klaA1 GLN 54 HE22 0.11 0.06 0.04 -0.04 7.69 7.85 3klaA1 GLU 55 H 0.19 0.39 -0.43 -0.55 8.60 8.21 3klaA1 GLU 55 HA 0.03 -0.03 0.47 -0.75 4.29 4.01 3klaA1 GLU 55 HB2 -0.41 0.12 0.06 -0.04 2.09 1.82 3klaA1 GLU 55 HB3 -0.50 -0.16 0.06 -0.04 1.99 1.35 3klaA1 GLU 55 HG2 -0.15 0.08 0.12 -0.04 2.34 2.34 3klaA1 GLU 55 HG3 -1.09 -0.06 0.04 -0.04 2.34 1.20 3klaA1 GLY 56 H 0.10 -0.01 0.17 -0.55 8.43 8.13 3klaA1 GLY 56 HA2 0.20 0.26 0.26 -0.51 4.01 4.22 3klaA1 GLY 56 HA3 0.14 -0.05 0.40 -0.51 4.01 3.99 3klaA1 PRO 57 HA 0.32 0.12 0.57 -0.51 4.44 4.94 3klaA1 PRO 57 HB2 0.12 0.04 -0.02 -0.04 2.28 2.37 3klaA1 PRO 57 HB3 0.14 0.10 0.13 -0.04 2.02 2.35 3klaA1 PRO 57 HG2 0.11 -0.03 0.12 -0.04 2.03 2.18 3klaA1 PRO 57 HG3 0.10 0.10 0.10 -0.04 2.03 2.29 3klaA1 PRO 57 HD2 0.13 0.08 0.26 -0.04 3.68 4.12 3klaA1 PRO 57 HD3 0.16 0.23 0.18 -0.04 3.65 4.18 3klaA1 GLU 58 H 0.13 0.15 -0.11 -0.55 8.60 8.22 3klaA1 GLU 58 HA 0.08 0.09 0.50 -0.75 4.29 4.20 3klaA1 GLU 58 HB2 0.09 0.04 0.10 -0.04 2.09 2.28 3klaA1 GLU 58 HB3 0.12 -0.04 0.04 -0.04 1.99 2.07 3klaA1 GLU 58 HG2 0.09 0.04 -0.01 -0.04 2.34 2.41 3klaA1 GLU 58 HG3 0.10 0.01 -0.16 -0.04 2.34 2.24 3klaA1 TYR 59 H 0.16 0.09 -0.31 -0.55 8.29 7.68 3klaA1 TYR 59 HA -0.13 0.03 0.37 -0.75 4.56 4.08 3klaA1 TYR 59 HB2 -0.10 -0.09 0.07 -0.04 3.06 2.89 3klaA1 TYR 59 HB3 -0.50 0.29 -0.01 -0.04 2.98 2.71 3klaA1 TYR 59 HD2 -1.28 0.04 -0.12 -0.04 7.15 5.74 3klaA1 TYR 59 HE2 -0.92 0.01 -0.09 -0.04 6.85 5.81 3klaA1 TRP 60 H 0.08 0.46 -0.11 -0.55 7.97 7.85 3klaA1 TRP 60 HA -0.02 0.01 0.28 -0.75 4.62 4.14 3klaA1 TRP 60 HB2 0.08 0.01 0.10 -0.04 3.23 3.38 3klaA1 TRP 60 HB3 0.05 0.04 0.03 -0.04 3.23 3.31 3klaA1 TRP 60 HD1 0.13 0.01 -0.18 -0.04 7.22 7.14 3klaA1 TRP 60 HE1 0.09 0.31 -0.02 -0.04 10.20 10.54 3klaA1 TRP 60 HE3 0.05 -0.05 -0.11 -0.04 7.59 7.45 3klaA1 TRP 60 HZ2 0.02 0.16 -0.20 -0.04 7.44 7.38 3klaA1 TRP 60 HZ3 0.06 -0.08 -0.42 -0.04 7.13 6.65 3klaA1 TRP 60 HH2 0.04 -0.05 -0.14 -0.04 7.19 7.00 3klaA1 ASP 61 H 0.16 0.63 -0.10 -0.55 8.40 8.55 3klaA1 ASP 61 HA 0.09 0.04 0.49 -0.75 4.63 4.50 3klaA1 ASP 61 HB2 0.07 0.10 0.18 -0.04 2.71 3.02 3klaA1 ASP 61 HB3 0.04 -0.05 0.01 -0.04 2.70 2.66 3klaA1 GLY 62 H -0.05 0.58 -0.18 -0.55 8.43 8.23 3klaA1 GLY 62 HA2 -0.06 -0.00 0.41 -0.51 4.01 3.85 3klaA1 GLY 62 HA3 -0.11 0.09 0.32 -0.51 4.01 3.80 3klaA1 GLU 63 H -0.30 0.69 -0.02 -0.55 8.60 8.43 3klaA1 GLU 63 HA -0.26 -0.01 0.38 -0.75 4.29 3.64 3klaA1 GLU 63 HB2 -0.24 0.10 0.07 -0.04 2.09 1.98 3klaA1 GLU 63 HB3 -0.22 -0.07 0.01 -0.04 1.99 1.67 3klaA1 GLU 63 HG2 -1.17 0.25 0.06 -0.04 2.34 1.44 3klaA1 GLU 63 HG3 -1.19 -0.02 -0.07 -0.04 2.34 1.01 3klaA1 THR 64 H -0.01 0.57 -0.26 -0.55 8.28 8.03 3klaA1 THR 64 HA -0.03 -0.07 0.48 -0.75 4.39 4.01 3klaA1 THR 64 HB 0.05 0.15 0.26 -0.04 4.32 4.73 3klaA1 THR 64 HG23 0.06 0.00 0.02 -0.04 1.22 1.26 3klaA1 ARG 65 H -0.04 0.64 0.00 -0.55 8.46 8.51 3klaA1 ARG 65 HA -0.05 0.01 0.45 -0.75 4.34 4.00 3klaA1 ARG 65 HB2 -0.03 0.12 0.20 -0.04 1.90 2.15 3klaA1 ARG 65 HB3 -0.06 0.12 0.22 -0.04 1.80 2.04 3klaA1 ARG 65 HG2 -0.04 -0.04 -0.13 -0.04 1.67 1.42 3klaA1 ARG 65 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.62 3klaA1 ARG 65 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 3klaA1 ARG 65 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 3klaA1 LYS 66 H -0.11 0.64 -0.12 -0.55 8.42 8.27 3klaA1 LYS 66 HA -0.05 0.01 0.40 -0.75 4.32 3.93 3klaA1 LYS 66 HB2 -0.18 0.08 0.09 -0.04 1.87 1.83 3klaA1 LYS 66 HB3 -0.11 -0.07 -0.01 -0.04 1.79 1.56 3klaA1 LYS 66 HG2 -0.05 -0.05 0.00 -0.04 1.46 1.32 3klaA1 LYS 66 HG3 -0.09 0.17 0.07 -0.04 1.46 1.57 3klaA1 LYS 66 HD2 -0.09 -0.04 -0.04 -0.04 1.69 1.48 3klaA1 LYS 66 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.52 3klaA1 LYS 66 HE2 -0.16 0.00 -0.21 -0.04 2.99 2.59 3klaA1 LYS 66 HE3 -0.21 0.01 -0.13 -0.04 2.99 2.61 3klaA1 VAL 67 H -0.20 0.60 -0.20 -0.55 8.24 7.89 3klaA1 VAL 67 HA -0.29 -0.02 0.33 -0.75 4.13 3.40 3klaA1 VAL 67 HB -0.20 0.15 0.09 -0.04 2.12 2.11 3klaA1 VAL 67 HG13 -0.67 0.03 -0.09 -0.04 0.97 0.21 3klaA1 VAL 67 HG23 0.06 -0.03 -0.06 -0.04 0.95 0.88 3klaA1 LYS 68 H -0.27 0.63 -0.11 -0.55 8.42 8.11 3klaA1 LYS 68 HA -0.33 0.00 0.49 -0.75 4.32 3.73 3klaA1 LYS 68 HB2 -0.12 0.17 0.16 -0.04 1.87 2.04 3klaA1 LYS 68 HB3 -0.10 -0.06 0.03 -0.04 1.79 1.61 3klaA1 LYS 68 HG2 -0.10 -0.06 0.02 -0.04 1.46 1.28 3klaA1 LYS 68 HG3 -0.23 0.12 0.06 -0.04 1.46 1.37 3klaA1 LYS 68 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 3klaA1 LYS 68 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.57 3klaA1 LYS 68 HE2 0.10 -0.06 0.05 -0.04 2.99 3.04 3klaA1 LYS 68 HE3 0.10 0.20 0.07 -0.04 2.99 3.32 3klaA1 ALA 69 H -0.10 0.43 -0.28 -0.55 8.40 7.90 3klaA1 ALA 69 HA -0.09 0.01 0.40 -0.75 4.34 3.91 3klaA1 ALA 69 HB3 -0.04 0.03 0.09 -0.04 1.41 1.46 3klaA1 HIS 70 H 0.11 0.63 -0.08 -0.55 8.41 8.53 3klaA1 HIS 70 HA -0.18 -0.02 0.46 -0.75 4.63 4.14 3klaA1 HIS 70 HB2 -0.15 0.19 0.16 -0.04 3.26 3.43 3klaA1 HIS 70 HB3 -0.31 -0.07 -0.06 -0.04 3.20 2.71 3klaA1 HIS 70 HD2 -1.22 -0.03 -0.08 -0.04 6.97 5.60 3klaA1 HIS 70 HE1 -0.13 -0.03 -0.06 -0.04 7.75 7.49 3klaA1 SER 71 H -0.44 0.58 -0.24 -0.55 8.46 7.82 3klaA1 SER 71 HA -1.81 -0.04 0.27 -0.75 4.49 2.16 3klaA1 SER 71 HB2 -0.69 0.01 0.07 -0.04 3.95 3.30 3klaA1 SER 71 HB3 -0.33 0.22 0.18 -0.04 3.93 3.95 3klaA1 GLN 72 H -0.21 0.50 -0.22 -0.55 8.47 7.99 3klaA1 GLN 72 HA -0.08 0.01 0.40 -0.75 4.36 3.93 3klaA1 GLN 72 HB2 -0.09 0.10 0.16 -0.04 2.15 2.29 3klaA1 GLN 72 HB3 -0.06 -0.06 0.05 -0.04 2.02 1.91 3klaA1 GLN 72 HG2 -0.10 0.31 0.08 -0.04 2.40 2.65 3klaA1 GLN 72 HG3 -0.05 -0.04 0.00 -0.04 2.39 2.26 3klaA1 GLN 72 HE21 -0.02 0.00 -0.07 -0.04 6.97 6.84 3klaA1 GLN 72 HE22 -0.08 0.02 -0.09 -0.04 7.69 7.50 3klaA1 THR 73 H -0.10 0.58 -0.10 -0.55 8.28 8.11 3klaA1 THR 73 HA -0.02 -0.00 0.47 -0.75 4.39 4.09 3klaA1 THR 73 HB -0.00 0.14 0.16 -0.04 4.32 4.58 3klaA1 THR 73 HG23 0.04 -0.03 -0.11 -0.04 1.22 1.08 3klaA1 HIS 74 H 0.10 0.63 -0.18 -0.55 8.41 8.41 3klaA1 HIS 74 HA 0.07 -0.05 0.33 -0.75 4.63 4.24 3klaA1 HIS 74 HB2 -0.14 0.21 0.10 -0.04 3.26 3.40 3klaA1 HIS 74 HB3 0.12 -0.05 -0.09 -0.04 3.20 3.14 3klaA1 HIS 74 HD2 0.00 0.02 -0.03 -0.04 6.97 6.92 3klaA1 HIS 74 HE1 0.26 -0.03 -0.17 -0.04 7.75 7.77 3klaA1 ARG 75 H 0.01 0.49 -0.24 -0.55 8.46 8.17 3klaA1 ARG 75 HA 0.06 -0.00 0.42 -0.75 4.34 4.06 3klaA1 ARG 75 HB2 -0.00 0.09 0.10 -0.04 1.90 2.04 3klaA1 ARG 75 HB3 -0.01 0.12 0.16 -0.04 1.80 2.03 3klaA1 ARG 75 HG2 0.01 -0.03 -0.15 -0.04 1.67 1.46 3klaA1 ARG 75 HG3 0.03 -0.04 0.06 -0.04 1.67 1.68 3klaA1 ARG 75 HD2 0.01 -0.04 0.01 -0.04 3.22 3.17 3klaA1 ARG 75 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 3klaA1 VAL 76 H -0.00 0.54 -0.08 -0.55 8.24 8.15 3klaA1 VAL 76 HA -0.03 0.01 0.51 -0.75 4.13 3.87 3klaA1 VAL 76 HB -0.02 0.15 0.20 -0.04 2.12 2.41 3klaA1 VAL 76 HG13 -0.04 -0.03 -0.06 -0.04 0.97 0.80 3klaA1 VAL 76 HG23 -0.02 0.05 0.07 -0.04 0.95 1.00 3klaA1 ASP 77 H -0.00 0.63 -0.11 -0.55 8.40 8.37 3klaA1 ASP 77 HA -0.11 -0.06 0.30 -0.75 4.63 4.01 3klaA1 ASP 77 HB2 -0.00 0.12 0.14 -0.04 2.71 2.94 3klaA1 ASP 77 HB3 0.02 -0.08 -0.03 -0.04 2.70 2.57 3klaA1 LEU 78 H 0.00 0.56 -0.26 -0.55 8.37 8.13 3klaA1 LEU 78 HA -0.03 -0.04 0.41 -0.75 4.35 3.94 3klaA1 LEU 78 HB2 0.04 0.20 0.14 -0.04 1.64 1.98 3klaA1 LEU 78 HB3 0.07 -0.04 -0.03 -0.04 1.64 1.60 3klaA1 LEU 78 HG 0.09 0.00 -0.01 -0.04 1.64 1.68 3klaA1 LEU 78 HD13 0.13 -0.00 -0.15 -0.04 0.93 0.86 3klaA1 LEU 78 HD23 0.19 -0.02 -0.11 -0.04 0.89 0.91 3klaA1 GLY 79 H -0.04 0.40 -0.15 -0.55 8.43 8.10 3klaA1 GLY 79 HA2 -0.05 0.03 0.48 -0.51 4.01 3.96 3klaA1 GLY 79 HA3 -0.06 0.07 0.32 -0.51 4.01 3.83 3klaA1 THR 80 H -0.17 0.52 -0.08 -0.55 8.28 8.00 3klaA1 THR 80 HA -0.34 0.01 0.35 -0.75 4.39 3.66 3klaA1 THR 80 HB -0.33 0.05 0.13 -0.04 4.32 4.13 3klaA1 THR 80 HG23 -0.74 -0.02 -0.08 -0.04 1.22 0.34 3klaA1 LEU 81 H -0.36 0.73 -0.06 -0.55 8.37 8.13 3klaA1 LEU 81 HA -0.40 -0.05 0.41 -0.75 4.35 3.56 3klaA1 LEU 81 HB2 -0.56 0.16 0.11 -0.04 1.64 1.31 3klaA1 LEU 81 HB3 -1.28 -0.05 -0.04 -0.04 1.64 0.23 3klaA1 LEU 81 HG -0.47 0.00 0.03 -0.04 1.64 1.16 3klaA1 LEU 81 HD13 -0.45 -0.01 -0.08 -0.04 0.93 0.35 3klaA1 LEU 81 HD23 -0.73 -0.03 -0.03 -0.04 0.89 0.06 3klaA1 ARG 82 H -0.17 0.56 -0.18 -0.55 8.46 8.12 3klaA1 ARG 82 HA -0.04 -0.03 0.44 -0.75 4.34 3.96 3klaA1 ARG 82 HB2 -0.05 0.11 0.13 -0.04 1.90 2.05 3klaA1 ARG 82 HB3 -0.06 0.09 0.09 -0.04 1.80 1.88 3klaA1 ARG 82 HG2 -0.01 0.12 -0.16 -0.04 1.67 1.58 3klaA1 ARG 82 HG3 -0.07 -0.06 -0.09 -0.04 1.67 1.41 3klaA1 ARG 82 HD2 0.04 0.13 -0.33 -0.04 3.22 3.01 3klaA1 ARG 82 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.10 3klaA1 GLY 83 H -0.14 0.53 -0.20 -0.55 8.43 8.08 3klaA1 GLY 83 HA2 -0.02 0.02 0.51 -0.51 4.01 4.01 3klaA1 GLY 83 HA3 -0.08 0.05 0.31 -0.51 4.01 3.78 3klaA1 TYR 84 H -0.16 0.46 -0.01 -0.55 8.29 8.03 3klaA1 TYR 84 HA -0.17 0.02 0.40 -0.75 4.56 4.05 3klaA1 TYR 84 HB2 -0.32 0.09 0.16 -0.04 3.06 2.94 3klaA1 TYR 84 HB3 -0.51 -0.12 -0.00 -0.04 2.98 2.31 3klaA1 TYR 84 HD2 -0.15 -0.03 -0.06 -0.04 7.15 6.87 3klaA1 TYR 84 HE2 -0.14 -0.04 -0.06 -0.04 6.85 6.58 3klaA1 TYR 85 H 0.13 0.49 -0.23 -0.55 8.29 8.13 3klaA1 TYR 85 HA 0.07 0.10 0.77 -0.75 4.56 4.75 3klaA1 TYR 85 HB2 0.09 0.09 0.06 -0.04 3.06 3.26 3klaA1 TYR 85 HB3 0.10 -0.03 0.13 -0.04 2.98 3.14 3klaA1 TYR 85 HD2 0.04 0.16 0.03 -0.04 7.15 7.34 3klaA1 TYR 85 HE2 0.05 -0.06 -0.01 -0.04 6.85 6.79 3klaA1 ASN 86 H 0.06 0.31 -0.53 -0.55 8.53 7.83 3klaA1 ASN 86 HA 0.04 0.06 0.34 -0.75 4.76 4.45 3klaA1 ASN 86 HB2 0.06 0.03 -0.13 -0.04 2.88 2.80 3klaA1 ASN 86 HB3 0.04 -0.07 0.17 -0.04 2.79 2.89 3klaA1 ASN 86 HD21 0.01 -0.06 0.06 -0.04 7.03 7.00 3klaA1 ASN 86 HD22 0.02 -0.01 0.10 -0.04 7.74 7.81 3klaA1 GLN 87 H 0.06 0.60 0.02 -0.55 8.47 8.60 3klaA1 GLN 87 HA 0.07 0.08 0.73 -0.75 4.36 4.48 3klaA1 GLN 87 HB2 -0.03 -0.00 0.08 -0.04 2.15 2.16 3klaA1 GLN 87 HB3 0.03 0.00 0.03 -0.04 2.02 2.04 3klaA1 GLN 87 HG2 0.10 -0.03 -0.02 -0.04 2.40 2.41 3klaA1 GLN 87 HG3 0.13 0.17 -0.30 -0.04 2.39 2.35 3klaA1 GLN 87 HE21 -0.06 -0.06 -0.03 -0.04 6.97 6.78 3klaA1 GLN 87 HE22 0.05 0.03 -0.01 -0.04 7.69 7.72 3klaA1 SER 88 H 0.08 0.08 0.17 -0.55 8.46 8.23 3klaA1 SER 88 HA 0.04 0.14 0.49 -0.75 4.49 4.40 3klaA1 SER 88 HB2 0.04 -0.14 0.12 -0.04 3.95 3.93 3klaA1 SER 88 HB3 0.04 0.09 0.12 -0.04 3.93 4.14 3klaA1 GLU 89 H 0.04 0.13 0.15 -0.55 8.60 8.38 3klaA1 GLU 89 HA 0.05 0.21 0.55 -0.75 4.29 4.35 3klaA1 GLU 89 HB2 0.02 0.01 0.11 -0.04 2.09 2.19 3klaA1 GLU 89 HB3 0.03 -0.00 0.03 -0.04 1.99 2.00 3klaA1 GLU 89 HG2 0.03 -0.01 0.11 -0.04 2.34 2.43 3klaA1 GLU 89 HG3 0.03 0.04 0.07 -0.04 2.34 2.44 3klaA1 ALA 90 H 0.05 -0.05 -0.36 -0.55 8.40 7.49 3klaA1 ALA 90 HA 0.03 0.14 0.48 -0.75 4.34 4.24 3klaA1 ALA 90 HB3 0.03 -0.01 0.02 -0.04 1.41 1.40 3klaA1 GLY 91 H 0.09 0.06 -0.18 -0.55 8.43 7.85 3klaA1 GLY 91 HA2 -0.02 0.06 0.36 -0.51 4.01 3.89 3klaA1 GLY 91 HA3 -0.01 0.01 0.23 -0.51 4.01 3.73 3klaA1 SER 92 H -0.11 0.09 0.16 -0.55 8.46 8.05 3klaA1 SER 92 HA 0.00 0.13 0.73 -0.75 4.49 4.59 3klaA1 SER 92 HB2 -0.03 0.04 0.14 -0.04 3.95 4.05 3klaA1 SER 92 HB3 -0.09 -0.10 0.15 -0.04 3.93 3.85 3klaA1 HIS 93 H 0.09 0.18 0.27 -0.55 8.41 8.41 3klaA1 HIS 93 HA -0.08 0.19 0.80 -0.75 4.63 4.78 3klaA1 HIS 93 HB2 0.12 0.00 0.00 -0.04 3.26 3.35 3klaA1 HIS 93 HB3 -0.05 -0.06 0.06 -0.04 3.20 3.11 3klaA1 HIS 93 HD2 0.05 0.16 -0.36 -0.04 6.97 6.78 3klaA1 HIS 93 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 3klaA1 THR 94 H -0.07 0.13 0.25 -0.55 8.28 8.04 3klaA1 THR 94 HA 0.08 0.41 1.19 -0.75 4.39 5.32 3klaA1 THR 94 HB -0.04 -0.18 0.13 -0.04 4.32 4.19 3klaA1 THR 94 HG23 0.03 0.01 -0.18 -0.04 1.22 1.04 3klaA1 VAL 95 H 0.12 0.69 0.44 -0.55 8.24 8.94 3klaA1 VAL 95 HA 0.04 0.26 1.08 -0.75 4.13 4.76 3klaA1 VAL 95 HB 0.01 -0.02 0.15 -0.04 2.12 2.22 3klaA1 VAL 95 HG13 -0.59 0.01 -0.06 -0.04 0.97 0.29 3klaA1 VAL 95 HG23 0.10 -0.01 -0.07 -0.04 0.95 0.93 3klaA1 GLN 96 H -0.15 0.56 0.38 -0.55 8.47 8.72 3klaA1 GLN 96 HA 0.13 0.42 1.14 -0.75 4.36 5.29 3klaA1 GLN 96 HB2 0.04 -0.12 0.06 -0.04 2.15 2.09 3klaA1 GLN 96 HB3 0.10 0.04 0.01 -0.04 2.02 2.13 3klaA1 GLN 96 HG2 0.07 0.08 0.02 -0.04 2.40 2.53 3klaA1 GLN 96 HG3 0.05 -0.05 -0.43 -0.04 2.39 1.92 3klaA1 GLN 96 HE21 0.03 0.02 -0.09 -0.04 6.97 6.88 3klaA1 GLN 96 HE22 0.05 0.04 -0.08 -0.04 7.69 7.66 3klaA1 ARG 97 H 0.28 0.62 0.43 -0.55 8.46 9.24 3klaA1 ARG 97 HA 0.14 0.30 1.07 -0.75 4.34 5.10 3klaA1 ARG 97 HB2 0.21 -0.03 -0.06 -0.04 1.90 1.98 3klaA1 ARG 97 HB3 0.52 -0.06 0.08 -0.04 1.80 2.30 3klaA1 ARG 97 HG2 0.22 0.03 -0.12 -0.04 1.67 1.76 3klaA1 ARG 97 HG3 0.25 0.03 0.04 -0.04 1.67 1.95 3klaA1 ARG 97 HD2 0.18 -0.03 -0.11 -0.04 3.22 3.22 3klaA1 ARG 97 HD3 0.39 -0.01 -0.10 -0.04 3.22 3.46 3klaA1 MET 98 H 0.13 0.60 0.40 -0.55 8.47 9.05 3klaA1 MET 98 HA -0.10 0.45 1.06 -0.75 4.52 5.18 3klaA1 MET 98 HB2 0.02 -0.01 -0.06 -0.04 2.15 2.06 3klaA1 MET 98 HB3 0.03 -0.10 0.07 -0.04 2.03 1.99 3klaA1 MET 98 HG2 -0.87 0.22 0.09 -0.04 2.63 2.03 3klaA1 MET 98 HG3 -0.41 -0.03 -0.07 -0.04 2.56 2.00 3klaA1 MET 98 HE3 -0.07 -0.02 -0.14 -0.04 2.10 1.83 3klaA1 TYR 99 H -0.16 0.50 0.39 -0.55 8.29 8.48 3klaA1 TYR 99 HA 0.19 0.12 0.35 -0.75 4.56 4.47 3klaA1 TYR 99 HB2 0.39 0.14 0.39 -0.04 3.06 3.94 3klaA1 TYR 99 HB3 0.15 -0.04 0.19 -0.04 2.98 3.24 3klaA1 TYR 99 HD2 0.37 0.02 -0.21 -0.04 7.15 7.28 3klaA1 TYR 99 HE2 0.21 -0.00 -0.09 -0.04 6.85 6.92 3klaA1 GLY 100 H 0.51 0.53 0.45 -0.55 8.43 9.37 3klaA1 GLY 100 HA2 0.53 -0.04 0.33 -0.51 4.01 4.32 3klaA1 GLY 100 HA3 0.25 0.34 1.00 -0.51 4.01 5.09 3klaA1 CYS 101 H 0.23 0.45 0.44 -0.55 8.50 9.07 3klaA1 CYS 101 HA 0.29 0.22 1.15 -0.75 4.58 5.48 3klaA1 CYS 101 HB2 0.24 0.11 0.16 -0.04 2.97 3.43 3klaA1 CYS 101 HB3 0.26 0.01 0.01 -0.04 2.97 3.21 3klaA1 ASP 102 H 0.03 0.63 0.46 -0.55 8.40 8.97 3klaA1 ASP 102 HA 0.07 0.28 1.14 -0.75 4.63 5.37 3klaA1 ASP 102 HB2 -0.03 -0.16 0.15 -0.04 2.71 2.63 3klaA1 ASP 102 HB3 0.02 0.11 0.07 -0.04 2.70 2.85 3klaA1 VAL 103 H 0.04 0.67 0.34 -0.55 8.24 8.74 3klaA1 VAL 103 HA 0.01 0.15 0.75 -0.75 4.13 4.28 3klaA1 VAL 103 HB 0.14 -0.07 -0.32 -0.04 2.12 1.83 3klaA1 VAL 103 HG13 0.07 -0.01 -0.34 -0.04 0.97 0.65 3klaA1 VAL 103 HG23 0.02 0.04 -0.09 -0.04 0.95 0.88 3klaA1 GLY 104 H 0.08 0.64 0.14 -0.55 8.43 8.74 3klaA1 GLY 104 HA2 0.04 0.13 0.69 -0.51 4.01 4.37 3klaA1 GLY 104 HA3 0.06 -0.00 0.37 -0.51 4.01 3.93 3klaA1 SER 105 H 0.06 0.12 0.07 -0.55 8.46 8.17 3klaA1 SER 105 HA 0.20 0.57 0.24 -0.75 4.49 4.74 3klaA1 SER 105 HB2 0.03 0.11 0.04 -0.04 3.95 4.09 3klaA1 SER 105 HB3 0.03 -0.03 0.01 -0.04 3.93 3.90 3klaA1 ASP 106 H 0.09 -0.05 -0.30 -0.55 8.40 7.59 3klaA1 ASP 106 HA -0.11 0.24 0.66 -0.75 4.63 4.67 3klaA1 ASP 106 HB2 -0.01 0.04 0.12 -0.04 2.71 2.82 3klaA1 ASP 106 HB3 -0.01 0.02 0.03 -0.04 2.70 2.70 3klaA1 TRP 107 H 0.42 0.54 -0.57 -0.55 7.97 7.81 3klaA1 TRP 107 HA 0.06 0.09 0.19 -0.75 4.62 4.20 3klaA1 TRP 107 HB2 0.00 0.17 -0.12 -0.04 3.23 3.24 3klaA1 TRP 107 HB3 -0.00 -0.08 0.14 -0.04 3.23 3.25 3klaA1 TRP 107 HD1 0.12 0.18 -0.09 -0.04 7.22 7.39 3klaA1 TRP 107 HE1 0.15 0.13 -0.04 -0.04 10.20 10.40 3klaA1 TRP 107 HE3 -0.05 -0.05 -0.02 -0.04 7.59 7.43 3klaA1 TRP 107 HZ2 -0.09 0.06 -0.07 -0.04 7.44 7.29 3klaA1 TRP 107 HZ3 -0.08 -0.03 -0.03 -0.04 7.13 6.95 3klaA1 TRP 107 HH2 -0.10 0.01 -0.17 -0.04 7.19 6.89 3klaA1 ARG 108 H 0.17 -0.09 -0.44 -0.55 8.46 7.55 3klaA1 ARG 108 HA 0.15 0.20 0.83 -0.75 4.34 4.76 3klaA1 ARG 108 HB2 0.09 -0.10 -0.00 -0.04 1.90 1.84 3klaA1 ARG 108 HB3 0.11 0.06 0.03 -0.04 1.80 1.96 3klaA1 ARG 108 HG2 0.08 0.04 -0.02 -0.04 1.67 1.73 3klaA1 ARG 108 HG3 0.08 0.13 -0.15 -0.04 1.67 1.68 3klaA1 ARG 108 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 3klaA1 ARG 108 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.16 3klaA1 PHE 109 H 0.24 0.14 0.16 -0.55 8.34 8.32 3klaA1 PHE 109 HA 0.04 0.09 0.46 -0.75 4.62 4.45 3klaA1 PHE 109 HB2 0.01 0.08 0.18 -0.04 3.15 3.38 3klaA1 PHE 109 HB3 0.01 -0.03 0.14 -0.04 3.06 3.15 3klaA1 PHE 109 HD2 0.01 0.02 -0.08 -0.04 7.28 7.19 3klaA1 PHE 109 HE2 -0.01 0.03 -0.28 -0.04 7.38 7.08 3klaA1 PHE 109 HZ -0.04 -0.06 -0.15 -0.04 7.32 7.03 3klaA1 LEU 110 H -0.60 0.52 0.41 -0.55 8.37 8.15 3klaA1 LEU 110 HA -0.23 0.14 0.85 -0.75 4.35 4.36 3klaA1 LEU 110 HB2 -0.13 -0.04 -0.28 -0.04 1.64 1.14 3klaA1 LEU 110 HB3 -0.20 -0.03 -0.03 -0.04 1.64 1.34 3klaA1 LEU 110 HG -0.08 -0.01 -0.08 -0.04 1.64 1.42 3klaA1 LEU 110 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 3klaA1 LEU 110 HD23 -0.02 -0.00 -0.32 -0.04 0.89 0.50 3klaA1 ARG 111 H -0.69 0.32 0.37 -0.55 8.46 7.92 3klaA1 ARG 111 HA -0.48 0.15 0.73 -0.75 4.34 4.00 3klaA1 ARG 111 HB2 -0.23 0.07 -0.29 -0.04 1.90 1.40 3klaA1 ARG 111 HB3 -0.19 -0.08 -0.03 -0.04 1.80 1.45 3klaA1 ARG 111 HG2 -0.85 0.11 -0.09 -0.04 1.67 0.80 3klaA1 ARG 111 HG3 -0.30 0.03 0.15 -0.04 1.67 1.51 3klaA1 ARG 111 HD2 -0.13 0.00 -0.02 -0.04 3.22 3.03 3klaA1 ARG 111 HD3 -0.07 -0.04 -0.08 -0.04 3.22 2.99 3klaA1 GLY 112 H -0.07 0.26 0.24 -0.55 8.43 8.30 3klaA1 GLY 112 HA2 0.19 0.26 1.08 -0.51 4.01 5.03 3klaA1 GLY 112 HA3 0.22 -0.00 0.40 -0.51 4.01 4.11 3klaA1 TYR 113 H 0.40 0.60 0.42 -0.55 8.29 9.15 3klaA1 TYR 113 HA 0.14 0.19 0.76 -0.75 4.56 4.90 3klaA1 TYR 113 HB2 0.15 -0.07 -0.09 -0.04 3.06 3.01 3klaA1 TYR 113 HB3 0.14 -0.02 -0.01 -0.04 2.98 3.04 3klaA1 TYR 113 HD2 0.10 0.06 -0.20 -0.04 7.15 7.07 3klaA1 TYR 113 HE2 0.03 -0.01 -0.20 -0.04 6.85 6.63 3klaA1 HIS 114 H 0.33 0.24 0.15 -0.55 8.41 8.59 3klaA1 HIS 114 HA 0.39 0.27 0.72 -0.75 4.63 5.26 3klaA1 HIS 114 HB2 0.22 0.10 0.12 -0.04 3.26 3.66 3klaA1 HIS 114 HB3 0.20 -0.10 0.17 -0.04 3.20 3.43 3klaA1 HIS 114 HD2 0.00 0.00 0.05 -0.04 6.97 6.97 3klaA1 HIS 114 HE1 0.35 -0.02 -0.13 -0.04 7.75 7.91 3klaA1 GLN 115 H 0.13 0.81 0.44 -0.55 8.47 9.30 3klaA1 GLN 115 HA 0.37 0.13 1.12 -0.75 4.36 5.22 3klaA1 GLN 115 HB2 0.18 0.01 0.09 -0.04 2.15 2.39 3klaA1 GLN 115 HB3 0.22 0.02 0.01 -0.04 2.02 2.23 3klaA1 GLN 115 HG2 0.24 0.02 -0.03 -0.04 2.40 2.58 3klaA1 GLN 115 HG3 0.28 -0.14 -0.22 -0.04 2.39 2.27 3klaA1 GLN 115 HE21 0.15 0.03 -0.08 -0.04 6.97 7.03 3klaA1 GLN 115 HE22 0.37 -0.00 -0.06 -0.04 7.69 7.95 3klaA1 TYR 116 H 0.42 0.48 0.46 -0.55 8.29 9.10 3klaA1 TYR 116 HA 0.20 0.33 1.14 -0.75 4.56 5.48 3klaA1 TYR 116 HB2 0.38 -0.01 -0.07 -0.04 3.06 3.32 3klaA1 TYR 116 HB3 0.35 -0.17 0.27 -0.04 2.98 3.39 3klaA1 TYR 116 HD2 0.27 -0.08 -0.13 -0.04 7.15 7.17 3klaA1 TYR 116 HE2 -0.17 -0.01 -0.09 -0.04 6.85 6.54 3klaA1 ALA 117 H -0.09 0.75 0.45 -0.55 8.40 8.96 3klaA1 ALA 117 HA 0.26 0.13 0.98 -0.75 4.34 4.95 3klaA1 ALA 117 HB3 0.09 -0.02 -0.17 -0.04 1.41 1.27 3klaA1 TYR 118 H 0.25 0.61 0.20 -0.55 8.29 8.80 3klaA1 TYR 118 HA -0.04 0.27 1.03 -0.75 4.56 5.08 3klaA1 TYR 118 HB2 -0.05 -0.05 0.00 -0.04 3.06 2.93 3klaA1 TYR 118 HB3 0.02 0.02 0.11 -0.04 2.98 3.09 3klaA1 TYR 118 HD2 -0.22 0.04 0.02 -0.04 7.15 6.95 3klaA1 TYR 118 HE2 -0.14 0.01 -0.11 -0.04 6.85 6.57 3klaA1 ASP 119 H -0.25 0.78 0.35 -0.55 8.40 8.73 3klaA1 ASP 119 HA -0.18 -0.01 0.40 -0.75 4.63 4.09 3klaA1 ASP 119 HB2 -0.42 0.10 -0.05 -0.04 2.71 2.30 3klaA1 ASP 119 HB3 -0.20 0.04 0.25 -0.04 2.70 2.75 3klaA1 GLY 120 H -0.02 0.05 -0.39 -0.55 8.43 7.52 3klaA1 GLY 120 HA2 0.01 -0.02 0.16 -0.51 4.01 3.65 3klaA1 GLY 120 HA3 -0.02 0.12 0.22 -0.51 4.01 3.82 3klaA1 LYS 121 H 0.03 0.37 -0.38 -0.55 8.42 7.89 3klaA1 LYS 121 HA 0.06 0.14 0.88 -0.75 4.32 4.64 3klaA1 LYS 121 HB2 0.05 0.08 0.04 -0.04 1.87 2.00 3klaA1 LYS 121 HB3 0.07 -0.00 0.06 -0.04 1.79 1.88 3klaA1 LYS 121 HG2 0.02 0.01 -0.04 -0.04 1.46 1.41 3klaA1 LYS 121 HG3 -0.01 0.11 -0.24 -0.04 1.46 1.29 3klaA1 LYS 121 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 3klaA1 LYS 121 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 3klaA1 LYS 121 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.92 3klaA1 LYS 121 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 3klaA1 ASP 122 H 0.10 0.13 0.12 -0.55 8.40 8.21 3klaA1 ASP 122 HA 0.18 0.05 0.42 -0.75 4.63 4.53 3klaA1 ASP 122 HB2 0.10 0.01 0.08 -0.04 2.71 2.87 3klaA1 ASP 122 HB3 0.14 -0.00 -0.11 -0.04 2.70 2.68 3klaA1 TYR 123 H 0.34 0.62 0.48 -0.55 8.29 9.19 3klaA1 TYR 123 HA 0.16 0.12 0.97 -0.75 4.56 5.06 3klaA1 TYR 123 HB2 0.30 -0.00 -0.02 -0.04 3.06 3.29 3klaA1 TYR 123 HB3 0.45 0.03 -0.02 -0.04 2.98 3.40 3klaA1 TYR 123 HD2 0.07 0.05 -0.03 -0.04 7.15 7.20 3klaA1 TYR 123 HE2 -0.17 -0.01 -0.09 -0.04 6.85 6.53 3klaA1 ILE 124 H 0.40 0.40 0.38 -0.55 8.25 8.88 3klaA1 ILE 124 HA 0.05 0.36 0.91 -0.75 4.18 4.75 3klaA1 ILE 124 HB -0.44 -0.03 -0.16 -0.04 1.89 1.22 3klaA1 ILE 124 HG12 0.34 -0.02 -0.06 -0.04 1.49 1.71 3klaA1 ILE 124 HG13 -0.06 0.03 -0.09 -0.04 1.21 1.04 3klaA1 ILE 124 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 3klaA1 ILE 124 HD13 -0.66 -0.01 -0.15 -0.04 0.88 0.02 3klaA1 ALA 125 H 0.37 0.43 0.35 -0.55 8.40 9.00 3klaA1 ALA 125 HA 0.53 0.23 1.05 -0.75 4.34 5.39 3klaA1 ALA 125 HB3 0.25 0.01 0.02 -0.04 1.41 1.65 3klaA1 LEU 126 H 0.36 0.67 0.37 -0.55 8.37 9.23 3klaA1 LEU 126 HA -0.62 0.09 0.76 -0.75 4.35 3.83 3klaA1 LEU 126 HB2 -0.19 0.02 0.19 -0.04 1.64 1.62 3klaA1 LEU 126 HB3 -0.00 -0.10 0.18 -0.04 1.64 1.68 3klaA1 LEU 126 HG -0.33 0.09 0.00 -0.04 1.64 1.36 3klaA1 LEU 126 HD13 -1.29 0.05 -0.10 -0.04 0.93 -0.45 3klaA1 LEU 126 HD23 -0.14 0.01 -0.08 -0.04 0.89 0.65 3klaA1 LYS 127 H -0.22 0.54 0.31 -0.55 8.42 8.50 3klaA1 LYS 127 HA 0.00 0.14 0.52 -0.75 4.32 4.22 3klaA1 LYS 127 HB2 -0.09 -0.10 -0.02 -0.04 1.87 1.62 3klaA1 LYS 127 HB3 -0.03 -0.07 0.06 -0.04 1.79 1.71 3klaA1 LYS 127 HG2 0.03 0.05 -0.11 -0.04 1.46 1.40 3klaA1 LYS 127 HG3 0.01 -0.03 -0.39 -0.04 1.46 1.01 3klaA1 LYS 127 HD2 0.01 -0.03 -0.16 -0.04 1.69 1.47 3klaA1 LYS 127 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 3klaA1 LYS 127 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 3klaA1 LYS 127 HE3 0.04 -0.00 -0.07 -0.04 2.99 2.92 3klaA1 GLU 128 H -0.02 0.15 0.15 -0.55 8.60 8.33 3klaA1 GLU 128 HA -0.09 0.20 0.30 -0.75 4.29 3.95 3klaA1 GLU 128 HB2 -0.03 -0.01 0.17 -0.04 2.09 2.18 3klaA1 GLU 128 HB3 -0.03 0.00 0.07 -0.04 1.99 2.00 3klaA1 GLU 128 HG2 -0.07 0.03 0.09 -0.04 2.34 2.35 3klaA1 GLU 128 HG3 -0.13 0.04 0.10 -0.04 2.34 2.31 3klaA1 ASP 129 H -0.04 -0.00 -0.23 -0.55 8.40 7.58 3klaA1 ASP 129 HA -0.01 0.18 0.39 -0.75 4.63 4.43 3klaA1 ASP 129 HB2 -0.02 0.08 0.08 -0.04 2.71 2.81 3klaA1 ASP 129 HB3 -0.02 0.02 0.05 -0.04 2.70 2.72 3klaA1 LEU 130 H -0.10 0.45 -0.54 -0.55 8.37 7.63 3klaA1 LEU 130 HA -0.18 0.04 0.23 -0.75 4.35 3.69 3klaA1 LEU 130 HB2 -0.05 0.16 0.00 -0.04 1.64 1.71 3klaA1 LEU 130 HB3 -0.07 -0.08 0.14 -0.04 1.64 1.59 3klaA1 LEU 130 HG 0.03 0.21 -0.21 -0.04 1.64 1.63 3klaA1 LEU 130 HD13 0.09 -0.03 -0.03 -0.04 0.93 0.92 3klaA1 LEU 130 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 3klaA1 ARG 131 H -0.15 -0.11 -0.28 -0.55 8.46 7.37 3klaA1 ARG 131 HA -0.10 0.18 0.82 -0.75 4.34 4.48 3klaA1 ARG 131 HB2 -0.05 -0.07 -0.15 -0.04 1.90 1.59 3klaA1 ARG 131 HB3 -0.02 -0.01 0.04 -0.04 1.80 1.77 3klaA1 ARG 131 HG2 -0.03 -0.00 -0.12 -0.04 1.67 1.47 3klaA1 ARG 131 HG3 -0.05 0.34 -0.39 -0.04 1.67 1.52 3klaA1 ARG 131 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.14 3klaA1 ARG 131 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.08 3klaA1 SER 132 H -0.30 0.08 0.14 -0.55 8.46 7.83 3klaA1 SER 132 HA -0.05 0.22 0.76 -0.75 4.49 4.66 3klaA1 SER 132 HB2 0.03 0.04 0.11 -0.04 3.95 4.09 3klaA1 SER 132 HB3 -0.00 0.14 -0.17 -0.04 3.93 3.85 3klaA1 TRP 133 H 0.21 0.27 0.20 -0.55 7.97 8.11 3klaA1 TRP 133 HA 0.09 0.24 1.08 -0.75 4.62 5.27 3klaA1 TRP 133 HB2 0.03 -0.00 0.01 -0.04 3.23 3.23 3klaA1 TRP 133 HB3 0.06 0.02 -0.08 -0.04 3.23 3.19 3klaA1 TRP 133 HD1 0.09 0.05 -0.09 -0.04 7.22 7.23 3klaA1 TRP 133 HE1 0.12 -0.04 -0.24 -0.04 10.20 10.00 3klaA1 TRP 133 HE3 0.23 0.03 -0.48 -0.04 7.59 7.33 3klaA1 TRP 133 HZ2 -0.08 -0.09 -0.25 -0.04 7.44 6.98 3klaA1 TRP 133 HZ3 0.40 0.05 -0.18 -0.04 7.13 7.36 3klaA1 TRP 133 HH2 -0.25 0.03 -0.15 -0.04 7.19 6.78 3klaA1 THR 134 H 0.31 0.74 0.32 -0.55 8.28 9.10 3klaA1 THR 134 HA 0.11 0.17 0.92 -0.75 4.39 4.83 3klaA1 THR 134 HB 0.14 -0.03 0.13 -0.04 4.32 4.52 3klaA1 THR 134 HG23 0.07 0.01 -0.18 -0.04 1.22 1.08 3klaA1 ALA 135 H 0.03 0.25 0.06 -0.55 8.40 8.19 3klaA1 ALA 135 HA -0.13 0.17 0.86 -0.75 4.34 4.48 3klaA1 ALA 135 HB3 -0.17 -0.02 -0.14 -0.04 1.41 1.04 3klaA1 ALA 136 H -0.11 0.64 0.21 -0.55 8.40 8.60 3klaA1 ALA 136 HA 0.02 0.08 0.29 -0.75 4.34 3.97 3klaA1 ALA 136 HB3 0.05 0.01 -0.10 -0.04 1.41 1.34 3klaA1 ASP 137 H -0.11 0.06 -0.09 -0.55 8.40 7.71 3klaA1 ASP 137 HA -0.01 0.22 0.52 -0.75 4.63 4.61 3klaA1 ASP 137 HB2 0.07 -0.09 0.20 -0.04 2.71 2.85 3klaA1 ASP 137 HB3 0.07 0.22 -0.08 -0.04 2.70 2.88 3klaA1 MET 138 H -0.01 0.23 0.15 -0.55 8.47 8.28 3klaA1 MET 138 HA -0.10 0.10 0.38 -0.75 4.52 4.15 3klaA1 MET 138 HB2 -0.04 0.04 0.15 -0.04 2.15 2.26 3klaA1 MET 138 HB3 -0.06 0.03 0.14 -0.04 2.03 2.10 3klaA1 MET 138 HG2 -0.05 0.05 0.02 -0.04 2.63 2.61 3klaA1 MET 138 HG3 -0.10 0.01 -0.07 -0.04 2.56 2.35 3klaA1 MET 138 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06 3klaA1 ALA 139 H -0.10 0.14 -0.04 -0.55 8.40 7.85 3klaA1 ALA 139 HA -0.36 0.12 0.41 -0.75 4.34 3.76 3klaA1 ALA 139 HB3 -0.30 0.04 0.04 -0.04 1.41 1.15 3klaA1 ALA 140 H -0.25 0.09 -0.30 -0.55 8.40 7.40 3klaA1 ALA 140 HA -0.67 0.02 0.40 -0.75 4.34 3.35 3klaA1 ALA 140 HB3 -0.86 -0.03 0.13 -0.04 1.41 0.61 3klaA1 GLN 141 H -0.29 0.48 -0.27 -0.55 8.47 7.85 3klaA1 GLN 141 HA -0.37 -0.01 0.57 -0.75 4.36 3.79 3klaA1 GLN 141 HB2 -0.22 0.18 0.16 -0.04 2.15 2.24 3klaA1 GLN 141 HB3 -0.29 -0.03 0.10 -0.04 2.02 1.76 3klaA1 GLN 141 HG2 -0.13 -0.05 0.03 -0.04 2.40 2.21 3klaA1 GLN 141 HG3 -0.15 0.19 -0.02 -0.04 2.39 2.37 3klaA1 GLN 141 HE21 -0.03 -0.00 -0.07 -0.04 6.97 6.83 3klaA1 GLN 141 HE22 -0.05 0.03 -0.21 -0.04 7.69 7.42 3klaA1 THR 142 H -0.39 0.47 -0.23 -0.55 8.28 7.58 3klaA1 THR 142 HA -0.30 0.06 0.52 -0.75 4.39 3.91 3klaA1 THR 142 HB -0.47 0.31 0.22 -0.04 4.32 4.35 3klaA1 THR 142 HG23 -0.29 -0.01 -0.12 -0.04 1.22 0.76 3klaA1 THR 143 H -0.45 0.23 -0.06 -0.55 8.28 7.45 3klaA1 THR 143 HA -0.59 0.07 0.54 -0.75 4.39 3.66 3klaA1 THR 143 HB -0.71 0.08 0.09 -0.04 4.32 3.74 3klaA1 THR 143 HG23 -1.88 -0.01 -0.09 -0.04 1.22 -0.80 3klaA1 LYS 144 H -0.54 0.60 -0.20 -0.55 8.42 7.73 3klaA1 LYS 144 HA -0.53 -0.05 0.30 -0.75 4.32 3.29 3klaA1 LYS 144 HB2 -0.25 -0.01 0.07 -0.04 1.87 1.64 3klaA1 LYS 144 HB3 -0.41 0.20 0.21 -0.04 1.79 1.74 3klaA1 LYS 144 HG2 0.04 0.04 -0.17 -0.04 1.46 1.34 3klaA1 LYS 144 HG3 0.14 -0.12 -0.00 -0.04 1.46 1.44 3klaA1 LYS 144 HD2 0.07 -0.09 -0.10 -0.04 1.69 1.53 3klaA1 LYS 144 HD3 -0.02 0.03 0.03 -0.04 1.68 1.68 3klaA1 LYS 144 HE2 0.14 0.01 0.04 -0.04 2.99 3.13 3klaA1 LYS 144 HE3 0.23 -0.20 0.12 -0.04 2.99 3.10 3klaA1 HIS 145 H -0.51 0.56 -0.14 -0.55 8.41 7.78 3klaA1 HIS 145 HA -0.05 0.01 0.44 -0.75 4.63 4.27 3klaA1 HIS 145 HB2 -0.12 0.09 0.11 -0.04 3.26 3.31 3klaA1 HIS 145 HB3 -0.07 -0.03 0.03 -0.04 3.20 3.09 3klaA1 HIS 145 HD2 -0.10 -0.04 -0.02 -0.04 6.97 6.77 3klaA1 HIS 145 HE1 -0.04 -0.04 0.02 -0.04 7.75 7.65 3klaA1 LYS 146 H -0.14 0.49 -0.20 -0.55 8.42 8.02 3klaA1 LYS 146 HA 0.01 0.04 0.46 -0.75 4.32 4.08 3klaA1 LYS 146 HB2 -0.13 0.19 0.19 -0.04 1.87 2.08 3klaA1 LYS 146 HB3 -0.21 0.02 0.15 -0.04 1.79 1.71 3klaA1 LYS 146 HG2 0.08 -0.03 -0.07 -0.04 1.46 1.40 3klaA1 LYS 146 HG3 0.02 -0.02 0.04 -0.04 1.46 1.47 3klaA1 LYS 146 HD2 -0.02 0.00 -0.00 -0.04 1.69 1.63 3klaA1 LYS 146 HD3 -0.08 0.02 -0.01 -0.04 1.68 1.57 3klaA1 LYS 146 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 3klaA1 LYS 146 HE3 0.02 0.00 -0.03 -0.04 2.99 2.95 3klaA1 TRP 147 H -0.11 0.76 -0.04 -0.55 7.97 8.04 3klaA1 TRP 147 HA -0.14 0.03 0.46 -0.75 4.62 4.22 3klaA1 TRP 147 HB2 -0.76 0.15 0.05 -0.04 3.23 2.62 3klaA1 TRP 147 HB3 -0.45 -0.14 -0.03 -0.04 3.23 2.56 3klaA1 TRP 147 HD1 -0.17 -0.01 -0.22 -0.04 7.22 6.77 3klaA1 TRP 147 HE1 -0.16 0.02 -0.06 -0.04 10.20 9.96 3klaA1 TRP 147 HE3 -2.24 -0.03 -0.16 -0.04 7.59 5.13 3klaA1 TRP 147 HZ2 -0.22 0.02 -0.07 -0.04 7.44 7.13 3klaA1 TRP 147 HZ3 -0.37 -0.01 -0.15 -0.04 7.13 6.57 3klaA1 TRP 147 HH2 -0.28 0.01 -0.09 -0.04 7.19 6.79 3klaA1 GLU 148 H 0.07 0.62 -0.15 -0.55 8.60 8.60 3klaA1 GLU 148 HA 0.20 -0.04 0.60 -0.75 4.29 4.30 3klaA1 GLU 148 HB2 0.09 0.16 0.22 -0.04 2.09 2.51 3klaA1 GLU 148 HB3 0.09 -0.02 0.06 -0.04 1.99 2.07 3klaA1 GLU 148 HG2 0.31 -0.07 0.08 -0.04 2.34 2.61 3klaA1 GLU 148 HG3 0.23 0.20 0.11 -0.04 2.34 2.85 3klaA1 ALA 149 H 0.01 0.54 -0.14 -0.55 8.40 8.25 3klaA1 ALA 149 HA -0.16 0.03 0.37 -0.75 4.34 3.83 3klaA1 ALA 149 HB3 -0.02 0.02 0.14 -0.04 1.41 1.50 3klaA1 ALA 150 H -0.01 0.22 -0.38 -0.55 8.40 7.68 3klaA1 ALA 150 HA 0.01 0.17 0.76 -0.75 4.34 4.52 3klaA1 ALA 150 HB3 0.03 -0.03 0.07 -0.04 1.41 1.44 3klaA1 HIS 151 H -0.29 0.41 -0.44 -0.55 8.41 7.54 3klaA1 HIS 151 HA 0.10 0.03 0.37 -0.75 4.63 4.37 3klaA1 HIS 151 HB2 0.01 0.13 -0.01 -0.04 3.26 3.35 3klaA1 HIS 151 HB3 0.02 -0.12 0.18 -0.04 3.20 3.25 3klaA1 HIS 151 HD2 0.02 0.02 -0.19 -0.04 6.97 6.77 3klaA1 HIS 151 HE1 0.03 -0.04 0.02 -0.04 7.75 7.72 3klaA1 VAL 152 H 0.10 0.57 -0.06 -0.55 8.24 8.30 3klaA1 VAL 152 HA -0.08 0.12 0.40 -0.75 4.13 3.81 3klaA1 VAL 152 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 3klaA1 VAL 152 HG13 -0.61 -0.01 -0.14 -0.04 0.97 0.17 3klaA1 VAL 152 HG23 -0.53 0.02 -0.02 -0.04 0.95 0.37 3klaA1 ALA 153 H 0.34 0.18 -0.16 -0.55 8.40 8.22 3klaA1 ALA 153 HA -0.06 0.01 0.29 -0.75 4.34 3.82 3klaA1 ALA 153 HB3 -0.11 0.06 -0.13 -0.04 1.41 1.19 3klaA1 GLU 154 H 0.07 0.18 -0.42 -0.55 8.60 7.89 3klaA1 GLU 154 HA -0.01 0.08 0.44 -0.75 4.29 4.04 3klaA1 GLU 154 HB2 0.05 0.21 0.14 -0.04 2.09 2.45 3klaA1 GLU 154 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 3klaA1 GLU 154 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 3klaA1 GLU 154 HG3 0.01 0.01 0.04 -0.04 2.34 2.35 3klaA1 GLN 155 H -0.01 0.34 -0.09 -0.55 8.47 8.17 3klaA1 GLN 155 HA -0.02 0.02 0.49 -0.75 4.36 4.09 3klaA1 GLN 155 HB2 -0.09 0.23 0.23 -0.04 2.15 2.49 3klaA1 GLN 155 HB3 -0.10 -0.06 -0.02 -0.04 2.02 1.80 3klaA1 GLN 155 HG2 -0.06 -0.04 0.05 -0.04 2.40 2.31 3klaA1 GLN 155 HG3 -0.03 0.01 0.08 -0.04 2.39 2.41 3klaA1 GLN 155 HE21 -0.04 0.02 -0.02 -0.04 6.97 6.89 3klaA1 GLN 155 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 3klaA1 LEU 156 H -0.07 0.48 -0.12 -0.55 8.37 8.12 3klaA1 LEU 156 HA -0.04 -0.01 0.41 -0.75 4.35 3.96 3klaA1 LEU 156 HB2 -0.11 0.12 0.13 -0.04 1.64 1.74 3klaA1 LEU 156 HB3 -0.06 -0.05 -0.01 -0.04 1.64 1.48 3klaA1 LEU 156 HG -0.19 0.15 -0.01 -0.04 1.64 1.55 3klaA1 LEU 156 HD13 -0.32 -0.02 -0.08 -0.04 0.93 0.47 3klaA1 LEU 156 HD23 -0.32 -0.01 -0.04 -0.04 0.89 0.48 3klaA1 ARG 157 H -0.04 0.79 0.00 -0.55 8.46 8.66 3klaA1 ARG 157 HA -0.03 -0.04 0.42 -0.75 4.34 3.93 3klaA1 ARG 157 HB2 -0.06 0.29 0.21 -0.04 1.90 2.29 3klaA1 ARG 157 HB3 -0.05 0.02 0.17 -0.04 1.80 1.91 3klaA1 ARG 157 HG2 -0.10 -0.07 -0.16 -0.04 1.67 1.30 3klaA1 ARG 157 HG3 -0.08 -0.04 0.05 -0.04 1.67 1.56 3klaA1 ARG 157 HD2 -0.05 0.03 -0.01 -0.04 3.22 3.15 3klaA1 ARG 157 HD3 -0.06 -0.05 -0.04 -0.04 3.22 3.03 3klaA1 ALA 158 H -0.01 0.55 -0.14 -0.55 8.40 8.25 3klaA1 ALA 158 HA -0.04 0.02 0.39 -0.75 4.34 3.95 3klaA1 ALA 158 HB3 0.01 0.05 0.11 -0.04 1.41 1.53 3klaA1 TYR 159 H 0.14 0.44 -0.19 -0.55 8.29 8.12 3klaA1 TYR 159 HA 0.04 -0.09 0.54 -0.75 4.56 4.30 3klaA1 TYR 159 HB2 -0.01 0.03 0.12 -0.04 3.06 3.16 3klaA1 TYR 159 HB3 -0.02 0.17 0.22 -0.04 2.98 3.30 3klaA1 TYR 159 HD2 0.06 0.04 -0.02 -0.04 7.15 7.19 3klaA1 TYR 159 HE2 0.27 0.01 -0.09 -0.04 6.85 7.00 3klaA1 LEU 160 H 0.13 0.76 0.04 -0.55 8.37 8.75 3klaA1 LEU 160 HA -0.01 -0.06 0.25 -0.75 4.35 3.78 3klaA1 LEU 160 HB2 0.08 0.11 0.14 -0.04 1.64 1.93 3klaA1 LEU 160 HB3 0.23 -0.05 0.05 -0.04 1.64 1.82 3klaA1 LEU 160 HG 0.32 0.06 0.09 -0.04 1.64 2.07 3klaA1 LEU 160 HD13 0.16 -0.03 -0.15 -0.04 0.93 0.88 3klaA1 LEU 160 HD23 0.41 0.03 0.12 -0.04 0.89 1.40 3klaA1 GLU 161 H -0.16 0.64 -0.12 -0.55 8.60 8.42 3klaA1 GLU 161 HA -0.73 0.07 0.65 -0.75 4.29 3.51 3klaA1 GLU 161 HB2 -0.28 0.06 -0.01 -0.04 2.09 1.82 3klaA1 GLU 161 HB3 -0.54 -0.05 0.07 -0.04 1.99 1.43 3klaA1 GLU 161 HG2 -1.23 -0.05 -0.06 -0.04 2.34 0.96 3klaA1 GLU 161 HG3 -0.32 0.16 0.06 -0.04 2.34 2.20 3klaA1 GLY 162 H -0.11 0.25 -0.41 -0.55 8.43 7.62 3klaA1 GLY 162 HA2 -0.06 0.18 0.88 -0.51 4.01 4.50 3klaA1 GLY 162 HA3 -0.05 0.06 0.39 -0.51 4.01 3.90 3klaA1 THR 163 H -0.00 0.24 0.24 -0.55 8.28 8.21 3klaA1 THR 163 HA 0.10 0.02 0.38 -0.75 4.39 4.14 3klaA1 THR 163 HB -0.03 0.01 0.22 -0.04 4.32 4.48 3klaA1 THR 163 HG23 0.46 -0.00 -0.06 -0.04 1.22 1.58 3klaA1 CYS 164 H -0.41 0.76 -0.05 -0.55 8.50 8.25 3klaA1 CYS 164 HA -0.02 -0.02 0.33 -0.75 4.58 4.11 3klaA1 CYS 164 HB2 -0.86 -0.05 -0.06 -0.04 2.97 1.96 3klaA1 CYS 164 HB3 -0.12 0.26 0.09 -0.04 2.97 3.17 3klaA1 VAL 165 H -0.00 0.30 -0.33 -0.55 8.24 7.66 3klaA1 VAL 165 HA 0.05 0.01 0.30 -0.75 4.13 3.74 3klaA1 VAL 165 HB 0.08 0.04 -0.01 -0.04 2.12 2.19 3klaA1 VAL 165 HG13 0.25 0.00 -0.03 -0.04 0.97 1.15 3klaA1 VAL 165 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 3klaA1 GLU 166 H -0.03 0.51 -0.15 -0.55 8.60 8.38 3klaA1 GLU 166 HA -0.12 0.06 0.46 -0.75 4.29 3.93 3klaA1 GLU 166 HB2 -0.16 0.07 0.11 -0.04 2.09 2.07 3klaA1 GLU 166 HB3 -0.31 -0.05 -0.03 -0.04 1.99 1.56 3klaA1 GLU 166 HG2 -0.10 -0.01 0.00 -0.04 2.34 2.19 3klaA1 GLU 166 HG3 -0.06 0.12 -0.00 -0.04 2.34 2.36 3klaA1 TRP 167 H 0.09 0.66 -0.03 -0.55 7.97 8.14 3klaA1 TRP 167 HA -0.36 0.01 0.59 -0.75 4.62 4.11 3klaA1 TRP 167 HB2 -0.03 0.11 0.12 -0.04 3.23 3.38 3klaA1 TRP 167 HB3 -0.33 -0.05 -0.01 -0.04 3.23 2.80 3klaA1 TRP 167 HD1 0.03 0.14 -0.02 -0.04 7.22 7.33 3klaA1 TRP 167 HE1 0.07 -0.03 -0.02 -0.04 10.20 10.18 3klaA1 TRP 167 HE3 -0.53 -0.02 0.02 -0.04 7.59 7.02 3klaA1 TRP 167 HZ2 0.09 -0.01 -0.03 -0.04 7.44 7.45 3klaA1 TRP 167 HZ3 0.09 -0.00 -0.01 -0.04 7.13 7.17 3klaA1 TRP 167 HH2 0.18 -0.04 -0.02 -0.04 7.19 7.28 3klaA1 LEU 168 H 0.03 0.64 -0.09 -0.55 8.37 8.40 3klaA1 LEU 168 HA -0.02 -0.03 0.37 -0.75 4.35 3.91 3klaA1 LEU 168 HB2 0.04 -0.03 0.06 -0.04 1.64 1.68 3klaA1 LEU 168 HB3 -0.05 0.11 0.12 -0.04 1.64 1.78 3klaA1 LEU 168 HG -0.30 0.06 -0.29 -0.04 1.64 1.07 3klaA1 LEU 168 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.65 3klaA1 LEU 168 HD23 0.01 -0.03 -0.29 -0.04 0.89 0.53 3klaA1 ARG 169 H -0.18 0.62 -0.19 -0.55 8.46 8.17 3klaA1 ARG 169 HA -0.61 0.02 0.39 -0.75 4.34 3.39 3klaA1 ARG 169 HB2 -0.10 0.12 0.19 -0.04 1.90 2.06 3klaA1 ARG 169 HB3 0.04 -0.06 -0.01 -0.04 1.80 1.73 3klaA1 ARG 169 HG2 0.16 -0.05 0.06 -0.04 1.67 1.80 3klaA1 ARG 169 HG3 -0.02 0.14 0.11 -0.04 1.67 1.85 3klaA1 ARG 169 HD2 0.16 -0.08 0.01 -0.04 3.22 3.27 3klaA1 ARG 169 HD3 0.27 0.06 0.03 -0.04 3.22 3.54 3klaA1 ARG 170 H -0.29 0.46 -0.20 -0.55 8.46 7.88 3klaA1 ARG 170 HA -0.14 0.01 0.42 -0.75 4.34 3.87 3klaA1 ARG 170 HB2 -0.39 0.03 0.14 -0.04 1.90 1.64 3klaA1 ARG 170 HB3 -0.40 0.09 0.19 -0.04 1.80 1.64 3klaA1 ARG 170 HG2 0.00 -0.01 -0.20 -0.04 1.67 1.42 3klaA1 ARG 170 HG3 -0.11 -0.03 0.07 -0.04 1.67 1.57 3klaA1 ARG 170 HD2 -0.33 -0.01 0.01 -0.04 3.22 2.84 3klaA1 ARG 170 HD3 -0.19 -0.01 -0.00 -0.04 3.22 2.97 3klaA1 TYR 171 H -0.31 0.62 -0.14 -0.55 8.29 7.90 3klaA1 TYR 171 HA -0.14 -0.01 0.38 -0.75 4.56 4.03 3klaA1 TYR 171 HB2 -0.30 0.14 0.11 -0.04 3.06 2.97 3klaA1 TYR 171 HB3 -0.51 -0.07 -0.00 -0.04 2.98 2.36 3klaA1 TYR 171 HD2 0.01 -0.01 -0.10 -0.04 7.15 7.01 3klaA1 TYR 171 HE2 0.25 -0.04 -0.09 -0.04 6.85 6.94 3klaA1 LEU 172 H -0.39 0.58 -0.18 -0.55 8.37 7.83 3klaA1 LEU 172 HA -0.51 -0.02 0.25 -0.75 4.35 3.31 3klaA1 LEU 172 HB2 -1.16 0.12 0.11 -0.04 1.64 0.68 3klaA1 LEU 172 HB3 -0.92 0.00 -0.06 -0.04 1.64 0.62 3klaA1 LEU 172 HG -0.64 0.08 -0.01 -0.04 1.64 1.03 3klaA1 LEU 172 HD13 -1.55 -0.02 -0.15 -0.04 0.93 -0.83 3klaA1 LEU 172 HD23 -0.80 -0.02 -0.11 -0.04 0.89 -0.07 3klaA1 GLU 173 H -0.17 0.46 -0.24 -0.55 8.60 8.10 3klaA1 GLU 173 HA 0.11 0.05 0.45 -0.75 4.29 4.14 3klaA1 GLU 173 HB2 0.07 -0.07 0.08 -0.04 2.09 2.13 3klaA1 GLU 173 HB3 0.15 0.04 0.10 -0.04 1.99 2.25 3klaA1 GLU 173 HG2 -0.05 0.36 0.32 -0.04 2.34 2.93 3klaA1 GLU 173 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.28 3klaA1 ASN 174 H -0.08 0.49 -0.06 -0.55 8.53 8.33 3klaA1 ASN 174 HA 0.02 0.04 0.39 -0.75 4.76 4.45 3klaA1 ASN 174 HB2 0.10 0.04 0.13 -0.04 2.88 3.11 3klaA1 ASN 174 HB3 0.14 0.00 0.08 -0.04 2.79 2.98 3klaA1 ASN 174 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 3klaA1 ASN 174 HD22 0.03 -0.01 -0.14 -0.04 7.74 7.57 3klaA1 GLY 175 H -0.44 0.76 -0.04 -0.55 8.43 8.15 3klaA1 GLY 175 HA2 -0.28 0.06 0.79 -0.51 4.01 4.08 3klaA1 GLY 175 HA3 -1.45 0.00 0.37 -0.51 4.01 2.43 3klaA1 LYS 176 H -0.13 0.35 -0.65 -0.55 8.42 7.44 3klaA1 LYS 176 HA -0.08 0.14 0.34 -0.75 4.32 3.97 3klaA1 LYS 176 HB2 -0.00 0.35 0.22 -0.04 1.87 2.40 3klaA1 LYS 176 HB3 -0.01 -0.13 0.11 -0.04 1.79 1.72 3klaA1 LYS 176 HG2 0.02 -0.03 -0.23 -0.04 1.46 1.17 3klaA1 LYS 176 HG3 0.06 0.02 0.03 -0.04 1.46 1.52 3klaA1 LYS 176 HD2 0.03 0.05 0.06 -0.04 1.69 1.79 3klaA1 LYS 176 HD3 0.02 -0.05 0.00 -0.04 1.68 1.60 3klaA1 LYS 176 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 3klaA1 LYS 176 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 3klaA1 GLU 177 H -0.02 0.11 -0.21 -0.55 8.60 7.93 3klaA1 GLU 177 HA 0.01 0.09 0.33 -0.75 4.29 3.96 3klaA1 GLU 177 HB2 0.02 -0.00 0.07 -0.04 2.09 2.13 3klaA1 GLU 177 HB3 0.03 -0.04 0.03 -0.04 1.99 1.96 3klaA1 GLU 177 HG2 0.03 0.01 -0.20 -0.04 2.34 2.13 3klaA1 GLU 177 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 3klaA1 THR 178 H -0.07 0.17 -0.24 -0.55 8.28 7.60 3klaA1 THR 178 HA -0.03 0.13 0.64 -0.75 4.39 4.37 3klaA1 THR 178 HB -0.05 0.03 0.13 -0.04 4.32 4.39 3klaA1 THR 178 HG23 0.07 -0.00 -0.02 -0.04 1.22 1.22 3klaA1 LEU 179 H -0.21 0.78 0.14 -0.55 8.37 8.53 3klaA1 LEU 179 HA 0.00 0.07 0.36 -0.75 4.35 4.03 3klaA1 LEU 179 HB2 -0.34 0.10 -0.07 -0.04 1.64 1.29 3klaA1 LEU 179 HB3 -0.19 -0.04 -0.05 -0.04 1.64 1.32 3klaA1 LEU 179 HG -0.59 -0.06 0.03 -0.04 1.64 0.98 3klaA1 LEU 179 HD13 -1.15 -0.02 -0.15 -0.04 0.93 -0.43 3klaA1 LEU 179 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.87 3klaA1 GLN 180 H -0.01 0.48 -0.05 -0.55 8.47 8.34 3klaA1 GLN 180 HA 0.20 0.14 0.63 -0.75 4.36 4.58 3klaA1 GLN 180 HB2 0.07 0.14 0.11 -0.04 2.15 2.43 3klaA1 GLN 180 HB3 0.15 -0.04 0.15 -0.04 2.02 2.24 3klaA1 GLN 180 HG2 0.14 0.01 -0.08 -0.04 2.40 2.44 3klaA1 GLN 180 HG3 -0.02 -0.03 -0.04 -0.04 2.39 2.26 3klaA1 GLN 180 HE21 0.19 -0.06 -0.02 -0.04 6.97 7.03 3klaA1 GLN 180 HE22 0.27 0.05 0.01 -0.04 7.69 7.98 3klaA1 ARG 181 H 0.11 0.15 -0.73 -0.55 8.46 7.45 3klaA1 ARG 181 HA 0.11 0.05 0.55 -0.75 4.34 4.30 3klaA1 ARG 181 HB2 0.08 -0.04 0.00 -0.04 1.90 1.90 3klaA1 ARG 181 HB3 0.05 0.14 -0.06 -0.04 1.80 1.89 3klaA1 ARG 181 HG2 0.02 0.23 -0.03 -0.04 1.67 1.84 3klaA1 ARG 181 HG3 0.17 -0.13 -0.50 -0.04 1.67 1.17 3klaA1 ARG 181 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.12 3klaA1 ARG 181 HD3 -0.06 0.03 0.14 -0.04 3.22 3.29 3klaA1 THR 182 H 0.14 0.19 0.17 -0.55 8.28 8.24 3klaA1 THR 182 HA 0.32 0.29 0.48 -0.75 4.39 4.72 3klaA1 THR 182 HB 0.22 -0.08 -0.05 -0.04 4.32 4.36 3klaA1 THR 182 HG23 0.11 0.02 -0.10 -0.04 1.22 1.22 3klaA1 ASP 183 H 0.35 0.52 0.17 -0.55 8.40 8.89 3klaA1 ASP 183 HA 0.14 0.11 0.82 -0.75 4.63 4.95 3klaA1 ASP 183 HB2 0.25 -0.20 0.17 -0.04 2.71 2.89 3klaA1 ASP 183 HB3 0.14 0.21 0.16 -0.04 2.70 3.17 3klaA1 ALA 184 H 0.12 0.17 -0.00 -0.55 8.40 8.14 3klaA1 ALA 184 HA 0.03 -0.03 0.55 -0.75 4.34 4.13 3klaA1 ALA 184 HB3 0.07 0.06 -0.10 -0.04 1.41 1.40 3klaA1 PRO 185 HA 0.17 0.24 0.31 -0.51 4.44 4.65 3klaA1 PRO 185 HB2 -0.03 -0.01 -0.11 -0.04 2.28 2.08 3klaA1 PRO 185 HB3 -0.29 0.00 -0.04 -0.04 2.02 1.65 3klaA1 PRO 185 HG2 -0.09 0.01 -0.00 -0.04 2.03 1.91 3klaA1 PRO 185 HG3 -0.30 0.01 -0.06 -0.04 2.03 1.63 3klaA1 PRO 185 HD2 -0.09 0.03 0.10 -0.04 3.68 3.67 3klaA1 PRO 185 HD3 -0.85 0.14 0.12 -0.04 3.65 3.02 3klaA1 LYS 186 H 0.15 0.66 0.28 -0.55 8.42 8.96 3klaA1 LYS 186 HA 0.08 0.13 0.84 -0.75 4.32 4.61 3klaA1 LYS 186 HB2 0.11 -0.07 0.10 -0.04 1.87 1.98 3klaA1 LYS 186 HB3 0.08 -0.01 -0.02 -0.04 1.79 1.80 3klaA1 LYS 186 HG2 0.06 0.01 0.03 -0.04 1.46 1.52 3klaA1 LYS 186 HG3 0.08 0.15 0.01 -0.04 1.46 1.66 3klaA1 LYS 186 HD2 0.05 -0.07 -0.04 -0.04 1.69 1.60 3klaA1 LYS 186 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.64 3klaA1 LYS 186 HE2 0.03 -0.01 0.00 -0.04 2.99 2.98 3klaA1 LYS 186 HE3 0.05 0.10 0.00 -0.04 2.99 3.11 3klaA1 THR 187 H 0.10 0.19 0.13 -0.55 8.28 8.14 3klaA1 THR 187 HA 0.20 0.38 0.84 -0.75 4.39 5.05 3klaA1 THR 187 HB 0.06 0.01 0.05 -0.04 4.32 4.40 3klaA1 THR 187 HG23 0.03 0.02 -0.21 -0.04 1.22 1.02 3klaA1 HIS 188 H 0.18 0.43 0.33 -0.55 8.41 8.81 3klaA1 HIS 188 HA 0.12 0.06 0.24 -0.75 4.63 4.29 3klaA1 HIS 188 HB2 0.09 -0.02 0.20 -0.04 3.26 3.49 3klaA1 HIS 188 HB3 0.06 0.15 0.09 -0.04 3.20 3.46 3klaA1 HIS 188 HD2 0.11 0.15 -0.23 -0.04 6.97 6.96 3klaA1 HIS 188 HE1 -0.69 -0.01 -0.14 -0.04 7.75 6.88 3klaA1 MET 189 H 0.33 0.20 0.19 -0.55 8.47 8.65 3klaA1 MET 189 HA 0.29 0.43 1.19 -0.75 4.52 5.68 3klaA1 MET 189 HB2 0.36 -0.07 -0.03 -0.04 2.15 2.36 3klaA1 MET 189 HB3 0.81 -0.03 -0.04 -0.04 2.03 2.73 3klaA1 MET 189 HG2 0.50 0.04 -0.07 -0.04 2.63 3.06 3klaA1 MET 189 HG3 0.35 -0.02 -0.11 -0.04 2.56 2.75 3klaA1 MET 189 HE3 0.13 -0.00 -0.34 -0.04 2.10 1.84 3klaA1 THR 190 H 0.30 0.56 0.37 -0.55 8.28 8.96 3klaA1 THR 190 HA 0.39 0.21 0.87 -0.75 4.39 5.11 3klaA1 THR 190 HB 0.18 0.01 0.05 -0.04 4.32 4.52 3klaA1 THR 190 HG23 0.32 0.02 -0.14 -0.04 1.22 1.38 3klaA1 HIS 191 H 0.11 0.27 0.13 -0.55 8.41 8.38 3klaA1 HIS 191 HA -0.41 0.35 0.98 -0.75 4.63 4.80 3klaA1 HIS 191 HB2 -2.12 -0.01 -0.10 -0.04 3.26 1.00 3klaA1 HIS 191 HB3 -0.53 -0.01 0.13 -0.04 3.20 2.74 3klaA1 HIS 191 HD2 -1.44 -0.00 -0.05 -0.04 6.97 5.44 3klaA1 HIS 191 HE1 -0.21 0.00 -0.12 -0.04 7.75 7.37 3klaA1 HIS 192 H -0.33 0.58 0.26 -0.55 8.41 8.38 3klaA1 HIS 192 HA -0.05 0.19 0.87 -0.75 4.63 4.88 3klaA1 HIS 192 HB2 -0.08 0.03 -0.11 -0.04 3.26 3.06 3klaA1 HIS 192 HB3 -0.15 -0.07 0.06 -0.04 3.20 3.00 3klaA1 HIS 192 HD2 -0.02 0.00 -0.00 -0.04 6.97 6.90 3klaA1 HIS 192 HE1 -0.05 0.07 -0.07 -0.04 7.75 7.66 3klaA1 ALA 193 H -0.35 0.20 0.07 -0.55 8.40 7.77 3klaA1 ALA 193 HA -0.18 0.13 0.76 -0.75 4.34 4.30 3klaA1 ALA 193 HB3 -0.13 0.06 0.12 -0.04 1.41 1.42 3klaA1 VAL 194 H -0.11 0.13 0.33 -0.55 8.24 8.04 3klaA1 VAL 194 HA 0.05 0.06 0.49 -0.75 4.13 3.98 3klaA1 VAL 194 HB -0.15 -0.07 -0.06 -0.04 2.12 1.80 3klaA1 VAL 194 HG13 -0.07 0.00 -0.06 -0.04 0.97 0.80 3klaA1 VAL 194 HG23 -0.12 -0.01 -0.02 -0.04 0.95 0.76 3klaA1 SER 195 H -0.14 0.44 0.06 -0.55 8.46 8.27 3klaA1 SER 195 HA -0.04 0.23 0.47 -0.75 4.49 4.39 3klaA1 SER 195 HB2 -0.01 -0.08 0.18 -0.04 3.95 4.00 3klaA1 SER 195 HB3 -0.08 0.17 -0.13 -0.04 3.93 3.84 3klaA1 ASP 196 H 0.04 0.18 0.13 -0.55 8.40 8.21 3klaA1 ASP 196 HA 0.00 0.15 0.47 -0.75 4.63 4.50 3klaA1 ASP 196 HB2 0.03 0.04 0.14 -0.04 2.71 2.88 3klaA1 ASP 196 HB3 0.04 0.01 0.13 -0.04 2.70 2.84 3klaA1 HIS 197 H -0.19 -0.06 -0.34 -0.55 8.41 7.28 3klaA1 HIS 197 HA -0.02 0.21 0.85 -0.75 4.63 4.92 3klaA1 HIS 197 HB2 -0.02 -0.01 0.15 -0.04 3.26 3.34 3klaA1 HIS 197 HB3 -0.01 0.04 -0.14 -0.04 3.20 3.04 3klaA1 HIS 197 HD2 -0.02 -0.00 -0.08 -0.04 6.97 6.82 3klaA1 HIS 197 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.68 3klaA1 GLU 198 H -0.29 0.09 -0.08 -0.55 8.60 7.77 3klaA1 GLU 198 HA -0.18 0.36 0.59 -0.75 4.29 4.30 3klaA1 GLU 198 HB2 -0.37 -0.12 -0.07 -0.04 2.09 1.49 3klaA1 GLU 198 HB3 -0.23 0.00 -0.11 -0.04 1.99 1.62 3klaA1 GLU 198 HG2 -0.15 0.06 -0.29 -0.04 2.34 1.92 3klaA1 GLU 198 HG3 -0.16 0.18 -0.07 -0.04 2.34 2.25 3klaA1 ALA 199 H -0.27 0.69 0.31 -0.55 8.40 8.60 3klaA1 ALA 199 HA -0.29 0.05 0.92 -0.75 4.34 4.27 3klaA1 ALA 199 HB3 -0.66 0.01 -0.10 -0.04 1.41 0.62 3klaA1 THR 200 H -0.27 0.61 0.37 -0.55 8.28 8.44 3klaA1 THR 200 HA -0.33 0.20 1.02 -0.75 4.39 4.53 3klaA1 THR 200 HB -0.19 -0.06 0.13 -0.04 4.32 4.16 3klaA1 THR 200 HG23 -0.22 0.00 -0.23 -0.04 1.22 0.73 3klaA1 LEU 201 H -0.48 0.79 0.44 -0.55 8.37 8.58 3klaA1 LEU 201 HA -0.28 0.35 1.10 -0.75 4.35 4.77 3klaA1 LEU 201 HB2 -0.79 -0.02 0.20 -0.04 1.64 0.99 3klaA1 LEU 201 HB3 -0.07 0.00 -0.01 -0.04 1.64 1.53 3klaA1 LEU 201 HG -0.51 -0.04 -0.09 -0.04 1.64 0.96 3klaA1 LEU 201 HD13 -0.19 -0.01 0.01 -0.04 0.93 0.70 3klaA1 LEU 201 HD23 -0.36 0.01 0.02 -0.04 0.89 0.51 3klaA1 ARG 202 H 0.04 0.60 0.29 -0.55 8.46 8.84 3klaA1 ARG 202 HA 0.10 0.24 1.11 -0.75 4.34 5.04 3klaA1 ARG 202 HB2 -0.29 -0.02 -0.14 -0.04 1.90 1.41 3klaA1 ARG 202 HB3 -0.04 -0.09 0.08 -0.04 1.80 1.71 3klaA1 ARG 202 HG2 -0.93 0.00 -0.38 -0.04 1.67 0.32 3klaA1 ARG 202 HG3 -0.47 0.05 -0.19 -0.04 1.67 1.02 3klaA1 ARG 202 HD2 -0.49 -0.02 -0.14 -0.04 3.22 2.53 3klaA1 ARG 202 HD3 -2.47 0.01 -0.17 -0.04 3.22 0.56 3klaA1 CYS 203 H 0.34 0.90 0.41 -0.55 8.50 9.61 3klaA1 CYS 203 HA 0.13 0.16 0.89 -0.75 4.58 5.01 3klaA1 CYS 203 HB2 -0.21 -0.03 0.02 -0.04 2.97 2.70 3klaA1 CYS 203 HB3 -0.09 -0.04 0.17 -0.04 2.97 2.98 3klaA1 TRP 204 H 0.17 0.74 0.40 -0.55 7.97 8.74 3klaA1 TRP 204 HA 0.16 0.19 0.99 -0.75 4.62 5.21 3klaA1 TRP 204 HB2 -0.53 0.00 0.14 -0.04 3.23 2.79 3klaA1 TRP 204 HB3 0.02 0.04 -0.12 -0.04 3.23 3.13 3klaA1 TRP 204 HD1 -0.42 0.06 -0.24 -0.04 7.22 6.58 3klaA1 TRP 204 HE1 -0.19 -0.04 -0.15 -0.04 10.20 9.77 3klaA1 TRP 204 HE3 0.24 0.10 -0.08 -0.04 7.59 7.80 3klaA1 TRP 204 HZ2 -0.30 -0.02 -0.11 -0.04 7.44 6.97 3klaA1 TRP 204 HZ3 0.32 -0.00 -0.12 -0.04 7.13 7.29 3klaA1 TRP 204 HH2 0.18 -0.00 -0.10 -0.04 7.19 7.22 3klaA1 ALA 205 H 0.36 0.72 0.37 -0.55 8.40 9.31 3klaA1 ALA 205 HA 0.22 0.20 0.64 -0.75 4.34 4.65 3klaA1 ALA 205 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.35 3klaA1 LEU 206 H 0.30 0.62 0.28 -0.55 8.37 9.02 3klaA1 LEU 206 HA 0.31 0.16 1.10 -0.75 4.35 5.17 3klaA1 LEU 206 HB2 0.17 0.04 0.01 -0.04 1.64 1.83 3klaA1 LEU 206 HB3 0.13 -0.04 0.07 -0.04 1.64 1.77 3klaA1 LEU 206 HG 0.39 -0.05 -0.37 -0.04 1.64 1.57 3klaA1 LEU 206 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 3klaA1 LEU 206 HD23 0.33 0.02 -0.02 -0.04 0.89 1.18 3klaA1 SER 207 H 0.04 0.19 0.19 -0.55 8.46 8.34 3klaA1 SER 207 HA -0.00 -0.06 0.34 -0.75 4.49 4.01 3klaA1 SER 207 HB2 0.05 -0.06 -0.10 -0.04 3.95 3.79 3klaA1 SER 207 HB3 0.09 0.12 -0.07 -0.04 3.93 4.03 3klaA1 PHE 208 H -0.21 0.26 -0.08 -0.55 8.34 7.76 3klaA1 PHE 208 HA 0.05 0.38 0.88 -0.75 4.62 5.17 3klaA1 PHE 208 HB2 -0.51 0.11 0.00 -0.04 3.15 2.72 3klaA1 PHE 208 HB3 -0.17 -0.08 -0.27 -0.04 3.06 2.50 3klaA1 PHE 208 HD2 0.11 0.13 -0.38 -0.04 7.28 7.10 3klaA1 PHE 208 HE2 0.10 0.19 -0.19 -0.04 7.38 7.44 3klaA1 PHE 208 HZ 0.10 -0.01 -0.35 -0.04 7.32 7.02 3klaA1 TYR 209 H 0.41 0.66 0.30 -0.55 8.29 9.12 3klaA1 TYR 209 HA 0.39 -0.03 0.47 -0.75 4.56 4.64 3klaA1 TYR 209 HB2 0.19 0.07 -0.10 -0.04 3.06 3.18 3klaA1 TYR 209 HB3 0.19 -0.08 -0.00 -0.04 2.98 3.05 3klaA1 TYR 209 HD2 0.29 0.12 -0.09 -0.04 7.15 7.43 3klaA1 TYR 209 HE2 0.23 0.10 -0.03 -0.04 6.85 7.11 3klaA1 PRO 210 HA -1.16 0.12 0.33 -0.51 4.44 3.22 3klaA1 PRO 210 HB2 -0.30 -0.18 0.14 -0.04 2.28 1.90 3klaA1 PRO 210 HB3 -0.55 0.09 0.17 -0.04 2.02 1.68 3klaA1 PRO 210 HG2 -0.20 -0.03 0.02 -0.04 2.03 1.79 3klaA1 PRO 210 HG3 -0.17 0.10 0.11 -0.04 2.03 2.03 3klaA1 PRO 210 HD2 -0.01 0.05 0.42 -0.04 3.68 4.09 3klaA1 PRO 210 HD3 -0.02 0.28 0.23 -0.04 3.65 4.11 3klaA1 ALA 211 H -0.41 0.09 0.11 -0.55 8.40 7.64 3klaA1 ALA 211 HA -0.24 0.13 0.17 -0.75 4.34 3.64 3klaA1 ALA 211 HB3 -0.97 0.00 0.01 -0.04 1.41 0.41 3klaA1 GLU 212 H -0.13 -0.03 -0.21 -0.55 8.60 7.69 3klaA1 GLU 212 HA -0.05 0.03 0.32 -0.75 4.29 3.84 3klaA1 GLU 212 HB2 -0.10 -0.03 0.04 -0.04 2.09 1.96 3klaA1 GLU 212 HB3 -0.13 -0.02 0.04 -0.04 1.99 1.85 3klaA1 GLU 212 HG2 -0.09 -0.02 -0.10 -0.04 2.34 2.09 3klaA1 GLU 212 HG3 -0.09 0.04 -0.44 -0.04 2.34 1.81 3klaA1 ILE 213 H -0.03 0.28 0.26 -0.55 8.25 8.22 3klaA1 ILE 213 HA -0.05 0.19 0.75 -0.75 4.18 4.31 3klaA1 ILE 213 HB -0.24 0.15 -0.36 -0.04 1.89 1.39 3klaA1 ILE 213 HG12 -0.22 -0.07 -0.15 -0.04 1.49 1.02 3klaA1 ILE 213 HG13 -0.17 0.17 0.12 -0.04 1.21 1.29 3klaA1 ILE 213 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.67 3klaA1 ILE 213 HD13 -1.03 -0.02 -0.14 -0.04 0.88 -0.35 3klaA1 THR 214 H -0.07 0.59 0.32 -0.55 8.28 8.58 3klaA1 THR 214 HA -0.05 0.15 0.78 -0.75 4.39 4.52 3klaA1 THR 214 HB -0.04 -0.05 0.10 -0.04 4.32 4.29 3klaA1 THR 214 HG23 -0.03 0.00 -0.13 -0.04 1.22 1.03 3klaA1 LEU 215 H -0.05 0.25 0.10 -0.55 8.37 8.13 3klaA1 LEU 215 HA -0.08 0.40 1.07 -0.75 4.35 4.98 3klaA1 LEU 215 HB2 -0.04 -0.02 0.03 -0.04 1.64 1.57 3klaA1 LEU 215 HB3 -0.10 -0.00 -0.09 -0.04 1.64 1.41 3klaA1 LEU 215 HG -0.08 -0.04 -0.28 -0.04 1.64 1.21 3klaA1 LEU 215 HD13 -0.01 0.02 -0.31 -0.04 0.93 0.59 3klaA1 LEU 215 HD23 -0.10 0.03 -0.15 -0.04 0.89 0.62 3klaA1 THR 216 H -0.07 0.58 0.32 -0.55 8.28 8.57 3klaA1 THR 216 HA 0.06 0.19 0.83 -0.75 4.39 4.72 3klaA1 THR 216 HB 0.06 -0.00 0.05 -0.04 4.32 4.38 3klaA1 THR 216 HG23 0.00 -0.01 -0.23 -0.04 1.22 0.94 3klaA1 TRP 217 H 0.31 0.16 0.14 -0.55 7.97 8.02 3klaA1 TRP 217 HA 0.17 0.39 1.12 -0.75 4.62 5.54 3klaA1 TRP 217 HB2 0.10 -0.04 0.00 -0.04 3.23 3.25 3klaA1 TRP 217 HB3 0.19 0.05 -0.12 -0.04 3.23 3.30 3klaA1 TRP 217 HD1 0.06 -0.02 -0.29 -0.04 7.22 6.93 3klaA1 TRP 217 HE1 0.04 0.28 -0.40 -0.04 10.20 10.07 3klaA1 TRP 217 HE3 0.23 0.08 -0.20 -0.04 7.59 7.66 3klaA1 TRP 217 HZ2 0.02 -0.05 -0.36 -0.04 7.44 7.01 3klaA1 TRP 217 HZ3 0.17 0.08 -0.36 -0.04 7.13 6.98 3klaA1 TRP 217 HH2 0.11 -0.04 -0.18 -0.04 7.19 7.04 3klaA1 GLN 218 H 0.47 0.74 0.38 -0.55 8.47 9.52 3klaA1 GLN 218 HA 0.15 0.22 0.85 -0.75 4.36 4.83 3klaA1 GLN 218 HB2 0.28 0.01 -0.04 -0.04 2.15 2.37 3klaA1 GLN 218 HB3 0.09 -0.14 -0.25 -0.04 2.02 1.67 3klaA1 GLN 218 HG2 -0.01 -0.02 -0.47 -0.04 2.40 1.86 3klaA1 GLN 218 HG3 0.00 -0.05 -0.54 -0.04 2.39 1.77 3klaA1 GLN 218 HE21 -0.53 0.03 -0.13 -0.04 6.97 6.29 3klaA1 GLN 218 HE22 -0.46 -0.05 -0.19 -0.04 7.69 6.95 3klaA1 ARG 219 H -0.00 0.74 0.21 -0.55 8.46 8.85 3klaA1 ARG 219 HA -0.33 0.30 0.83 -0.75 4.34 4.39 3klaA1 ARG 219 HB2 -0.50 -0.01 -0.05 -0.04 1.90 1.30 3klaA1 ARG 219 HB3 -0.17 0.01 0.10 -0.04 1.80 1.69 3klaA1 ARG 219 HG2 -0.26 0.02 -0.19 -0.04 1.67 1.20 3klaA1 ARG 219 HG3 -0.90 0.01 -0.07 -0.04 1.67 0.66 3klaA1 ARG 219 HD2 -0.16 -0.01 -0.04 -0.04 3.22 2.97 3klaA1 ARG 219 HD3 -0.27 -0.00 -0.04 -0.04 3.22 2.87 3klaA1 ASP 220 H -0.08 0.78 0.24 -0.55 8.40 8.79 3klaA1 ASP 220 HA 0.00 0.09 0.34 -0.75 4.63 4.31 3klaA1 ASP 220 HB2 -0.04 0.10 0.04 -0.04 2.71 2.77 3klaA1 ASP 220 HB3 -0.01 -0.00 0.24 -0.04 2.70 2.88 3klaA1 GLY 221 H 0.04 0.07 -0.48 -0.55 8.43 7.52 3klaA1 GLY 221 HA2 0.04 -0.01 0.15 -0.51 4.01 3.68 3klaA1 GLY 221 HA3 0.02 0.11 0.35 -0.51 4.01 3.98 3klaA1 GLU 222 H -0.01 0.62 -0.41 -0.55 8.60 8.25 3klaA1 GLU 222 HA -0.01 0.11 0.79 -0.75 4.29 4.43 3klaA1 GLU 222 HB2 -0.02 0.05 0.12 -0.04 2.09 2.20 3klaA1 GLU 222 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 3klaA1 GLU 222 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 3klaA1 GLU 222 HG3 -0.01 0.13 -0.05 -0.04 2.34 2.37 3klaA1 ASP 223 H -0.00 0.13 0.16 -0.55 8.40 8.14 3klaA1 ASP 223 HA 0.05 0.17 0.47 -0.75 4.63 4.57 3klaA1 ASP 223 HB2 0.01 -0.02 0.15 -0.04 2.71 2.80 3klaA1 ASP 223 HB3 0.02 -0.03 0.08 -0.04 2.70 2.73 3klaA1 GLN 224 H 0.13 0.58 0.27 -0.55 8.47 8.90 3klaA1 GLN 224 HA 0.06 0.16 0.69 -0.75 4.36 4.52 3klaA1 GLN 224 HB2 0.22 0.05 -0.04 -0.04 2.15 2.34 3klaA1 GLN 224 HB3 0.11 -0.04 0.06 -0.04 2.02 2.12 3klaA1 GLN 224 HG2 0.10 0.06 -0.15 -0.04 2.40 2.37 3klaA1 GLN 224 HG3 0.16 0.00 -0.27 -0.04 2.39 2.24 3klaA1 GLN 224 HE21 -0.00 -0.02 -0.11 -0.04 6.97 6.80 3klaA1 GLN 224 HE22 0.01 0.17 -0.39 -0.04 7.69 7.43 3klaA1 THR 225 H 0.05 0.22 -0.27 -0.55 8.28 7.73 3klaA1 THR 225 HA 0.06 0.07 0.28 -0.75 4.39 4.04 3klaA1 THR 225 HB 0.02 -0.03 0.11 -0.04 4.32 4.38 3klaA1 THR 225 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 3klaA1 GLN 226 H 0.03 0.08 -0.11 -0.55 8.47 7.93 3klaA1 GLN 226 HA 0.01 0.13 0.39 -0.75 4.36 4.15 3klaA1 GLN 226 HB2 0.01 -0.01 0.03 -0.04 2.15 2.15 3klaA1 GLN 226 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 3klaA1 GLN 226 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 3klaA1 GLN 226 HG3 0.01 -0.09 0.04 -0.04 2.39 2.32 3klaA1 GLN 226 HE21 0.00 0.00 0.01 -0.04 6.97 6.95 3klaA1 GLN 226 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 3klaA1 ASP 227 H 0.04 0.31 -0.43 -0.55 8.40 7.77 3klaA1 ASP 227 HA 0.00 0.18 0.85 -0.75 4.63 4.91 3klaA1 ASP 227 HB2 0.04 0.01 0.06 -0.04 2.71 2.78 3klaA1 ASP 227 HB3 -0.00 -0.04 0.18 -0.04 2.70 2.81 3klaA1 THR 228 H 0.04 0.37 -0.15 -0.55 8.28 7.99 3klaA1 THR 228 HA 0.03 0.25 0.88 -0.75 4.39 4.80 3klaA1 THR 228 HB 0.10 0.06 0.12 -0.04 4.32 4.57 3klaA1 THR 228 HG23 0.27 -0.02 -0.19 -0.04 1.22 1.23 3klaA1 GLU 229 H 0.07 0.60 0.35 -0.55 8.60 9.08 3klaA1 GLU 229 HA 0.01 0.12 0.79 -0.75 4.29 4.46 3klaA1 GLU 229 HB2 0.08 0.02 0.08 -0.04 2.09 2.23 3klaA1 GLU 229 HB3 0.23 -0.09 0.23 -0.04 1.99 2.31 3klaA1 GLU 229 HG2 0.07 -0.01 -0.30 -0.04 2.34 2.05 3klaA1 GLU 229 HG3 0.05 0.04 -0.02 -0.04 2.34 2.37 3klaA1 LEU 230 H -0.08 0.25 0.17 -0.55 8.37 8.17 3klaA1 LEU 230 HA -0.21 0.22 1.01 -0.75 4.35 4.61 3klaA1 LEU 230 HB2 -0.03 -0.02 -0.05 -0.04 1.64 1.50 3klaA1 LEU 230 HB3 -0.09 -0.03 0.10 -0.04 1.64 1.58 3klaA1 LEU 230 HG -0.12 0.11 0.01 -0.04 1.64 1.59 3klaA1 LEU 230 HD13 -0.04 0.02 0.06 -0.04 0.93 0.92 3klaA1 LEU 230 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.82 3klaA1 VAL 231 H -0.71 0.42 0.28 -0.55 8.24 7.68 3klaA1 VAL 231 HA -0.38 0.18 1.02 -0.75 4.13 4.19 3klaA1 VAL 231 HB -0.45 0.04 0.09 -0.04 2.12 1.76 3klaA1 VAL 231 HG13 -1.09 -0.01 -0.09 -0.04 0.97 -0.26 3klaA1 VAL 231 HG23 -1.10 0.06 0.00 -0.04 0.95 -0.13 3klaA1 GLU 232 H -0.18 0.09 0.12 -0.55 8.60 8.09 3klaA1 GLU 232 HA -0.09 0.02 0.50 -0.75 4.29 3.96 3klaA1 GLU 232 HB2 -0.07 -0.02 0.12 -0.04 2.09 2.07 3klaA1 GLU 232 HB3 -0.07 -0.03 0.11 -0.04 1.99 1.95 3klaA1 GLU 232 HG2 -0.02 0.29 -0.22 -0.04 2.34 2.34 3klaA1 GLU 232 HG3 -0.04 -0.07 0.07 -0.04 2.34 2.26 3klaA1 THR 233 H -0.03 0.05 0.21 -0.55 8.28 7.96 3klaA1 THR 233 HA 0.08 0.21 0.68 -0.75 4.39 4.62 3klaA1 THR 233 HB 0.01 -0.09 0.12 -0.04 4.32 4.32 3klaA1 THR 233 HG23 0.19 0.04 -0.07 -0.04 1.22 1.34 3klaA1 ARG 234 H 0.14 0.52 0.42 -0.55 8.46 8.99 3klaA1 ARG 234 HA 0.11 0.17 0.87 -0.75 4.34 4.74 3klaA1 ARG 234 HB2 0.06 0.03 0.03 -0.04 1.90 1.98 3klaA1 ARG 234 HB3 0.04 0.08 -0.13 -0.04 1.80 1.76 3klaA1 ARG 234 HG2 0.12 0.07 0.11 -0.04 1.67 1.94 3klaA1 ARG 234 HG3 0.10 -0.00 -0.20 -0.04 1.67 1.53 3klaA1 ARG 234 HD2 0.11 -0.00 -0.06 -0.04 3.22 3.23 3klaA1 ARG 234 HD3 0.08 0.03 -0.07 -0.04 3.22 3.23 3klaA1 PRO 235 HA -0.46 0.17 0.74 -0.51 4.44 4.38 3klaA1 PRO 235 HB2 -0.14 -0.10 0.02 -0.04 2.28 2.02 3klaA1 PRO 235 HB3 -0.08 0.06 0.10 -0.04 2.02 2.06 3klaA1 PRO 235 HG2 -0.00 0.03 0.10 -0.04 2.03 2.12 3klaA1 PRO 235 HG3 0.04 0.05 0.08 -0.04 2.03 2.15 3klaA1 PRO 235 HD2 0.05 0.10 0.23 -0.04 3.68 4.02 3klaA1 PRO 235 HD3 0.12 0.17 0.20 -0.04 3.65 4.10 3klaA1 ALA 236 H -0.33 0.76 0.38 -0.55 8.40 8.66 3klaA1 ALA 236 HA -0.05 0.17 0.62 -0.75 4.34 4.34 3klaA1 ALA 236 HB3 -0.10 -0.03 -0.00 -0.04 1.41 1.24 3klaA1 GLY 237 H -0.17 0.08 -0.09 -0.55 8.43 7.70 3klaA1 GLY 237 HA2 -0.08 0.04 0.32 -0.51 4.01 3.78 3klaA1 GLY 237 HA3 -0.06 0.24 0.75 -0.51 4.01 4.43 3klaA1 ASP 238 H -0.11 0.03 -0.14 -0.55 8.40 7.64 3klaA1 ASP 238 HA -0.06 0.24 0.76 -0.75 4.63 4.83 3klaA1 ASP 238 HB2 -0.04 0.05 0.14 -0.04 2.71 2.82 3klaA1 ASP 238 HB3 -0.05 0.05 -0.05 -0.04 2.70 2.61 3klaA1 GLY 239 H -0.14 -0.00 -0.14 -0.55 8.43 7.60 3klaA1 GLY 239 HA2 -0.09 0.03 0.33 -0.51 4.01 3.77 3klaA1 GLY 239 HA3 -0.07 0.19 0.61 -0.51 4.01 4.24 3klaA1 THR 240 H -0.19 -0.13 -0.17 -0.55 8.28 7.24 3klaA1 THR 240 HA 0.04 0.40 0.80 -0.75 4.39 4.87 3klaA1 THR 240 HB -0.05 -0.02 -0.05 -0.04 4.32 4.17 3klaA1 THR 240 HG23 0.02 0.05 -0.25 -0.04 1.22 0.99 3klaA1 PHE 241 H -0.29 0.49 0.29 -0.55 8.34 8.27 3klaA1 PHE 241 HA -0.22 0.16 1.03 -0.75 4.62 4.85 3klaA1 PHE 241 HB2 -0.98 0.11 -0.07 -0.04 3.15 2.17 3klaA1 PHE 241 HB3 -0.39 0.02 0.02 -0.04 3.06 2.67 3klaA1 PHE 241 HD2 -0.03 0.14 -0.29 -0.04 7.28 7.07 3klaA1 PHE 241 HE2 0.15 0.04 -0.08 -0.04 7.38 7.44 3klaA1 PHE 241 HZ 0.12 0.13 0.01 -0.04 7.32 7.54 3klaA1 GLN 242 H 0.02 0.56 0.42 -0.55 8.47 8.92 3klaA1 GLN 242 HA 0.24 0.25 1.00 -0.75 4.36 5.10 3klaA1 GLN 242 HB2 0.22 -0.01 -0.02 -0.04 2.15 2.30 3klaA1 GLN 242 HB3 0.42 0.04 0.12 -0.04 2.02 2.56 3klaA1 GLN 242 HG2 0.11 -0.08 -0.06 -0.04 2.40 2.33 3klaA1 GLN 242 HG3 0.01 -0.09 -0.37 -0.04 2.39 1.90 3klaA1 GLN 242 HE21 0.05 0.04 -0.03 -0.04 6.97 6.98 3klaA1 GLN 242 HE22 0.03 -0.08 -0.04 -0.04 7.69 7.56 3klaA1 LYS 243 H 0.48 0.70 0.42 -0.55 8.42 9.46 3klaA1 LYS 243 HA 0.04 0.11 0.51 -0.75 4.32 4.23 3klaA1 LYS 243 HB2 0.34 0.03 -0.23 -0.04 1.87 1.96 3klaA1 LYS 243 HB3 0.15 -0.05 -0.09 -0.04 1.79 1.76 3klaA1 LYS 243 HG2 -0.11 0.01 0.07 -0.04 1.46 1.38 3klaA1 LYS 243 HG3 -0.06 0.13 -0.02 -0.04 1.46 1.47 3klaA1 LYS 243 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 3klaA1 LYS 243 HD3 -0.03 -0.08 -0.12 -0.04 1.68 1.41 3klaA1 LYS 243 HE2 -0.05 -0.06 0.02 -0.04 2.99 2.87 3klaA1 LYS 243 HE3 -0.10 0.04 0.05 -0.04 2.99 2.94 3klaA1 TRP 244 H -0.40 0.26 0.23 -0.55 7.97 7.51 3klaA1 TRP 244 HA -0.30 0.32 0.83 -0.75 4.62 4.72 3klaA1 TRP 244 HB2 -0.97 0.03 0.00 -0.04 3.23 2.25 3klaA1 TRP 244 HB3 -1.60 -0.00 -0.05 -0.04 3.23 1.54 3klaA1 TRP 244 HD1 -0.90 0.01 -0.17 -0.04 7.22 6.11 3klaA1 TRP 244 HE1 -0.05 0.01 -0.09 -0.04 10.20 10.03 3klaA1 TRP 244 HE3 -0.21 0.02 -0.58 -0.04 7.59 6.78 3klaA1 TRP 244 HZ2 -0.05 0.01 -0.10 -0.04 7.44 7.26 3klaA1 TRP 244 HZ3 -0.09 0.00 -0.14 -0.04 7.13 6.86 3klaA1 TRP 244 HH2 -0.07 -0.00 -0.13 -0.04 7.19 6.95 3klaA1 ALA 245 H 0.19 0.59 0.36 -0.55 8.40 9.00 3klaA1 ALA 245 HA 0.20 0.33 0.96 -0.75 4.34 5.08 3klaA1 ALA 245 HB3 0.19 -0.01 -0.05 -0.04 1.41 1.50 3klaA1 ALA 246 H 0.36 0.68 0.38 -0.55 8.40 9.27 3klaA1 ALA 246 HA 0.17 0.30 1.24 -0.75 4.34 5.29 3klaA1 ALA 246 HB3 0.01 -0.03 -0.04 -0.04 1.41 1.32 3klaA1 VAL 247 H -0.58 0.69 0.44 -0.55 8.24 8.23 3klaA1 VAL 247 HA -0.28 0.28 0.92 -0.75 4.13 4.30 3klaA1 VAL 247 HB -0.49 0.06 -0.01 -0.04 2.12 1.64 3klaA1 VAL 247 HG13 -0.40 0.03 -0.20 -0.04 0.97 0.36 3klaA1 VAL 247 HG23 -1.60 -0.02 -0.03 -0.04 0.95 -0.74 3klaA1 VAL 248 H -0.23 0.28 0.20 -0.55 8.24 7.94 3klaA1 VAL 248 HA -0.32 0.16 1.04 -0.75 4.13 4.25 3klaA1 VAL 248 HB -0.14 0.03 0.18 -0.04 2.12 2.15 3klaA1 VAL 248 HG13 -0.16 -0.02 -0.22 -0.04 0.97 0.53 3klaA1 VAL 248 HG23 -0.15 -0.01 -0.06 -0.04 0.95 0.69 3klaA1 VAL 249 H -0.39 0.76 0.38 -0.55 8.24 8.44 3klaA1 VAL 249 HA -0.31 0.22 0.86 -0.75 4.13 4.14 3klaA1 VAL 249 HB -0.42 0.02 -0.05 -0.04 2.12 1.63 3klaA1 VAL 249 HG13 -1.34 0.01 -0.16 -0.04 0.97 -0.57 3klaA1 VAL 249 HG23 -0.35 0.04 -0.01 -0.04 0.95 0.60 3klaA1 PRO 250 HA -0.04 0.29 0.70 -0.51 4.44 4.88 3klaA1 PRO 250 HB2 0.04 0.03 0.01 -0.04 2.28 2.32 3klaA1 PRO 250 HB3 0.04 0.06 0.18 -0.04 2.02 2.26 3klaA1 PRO 250 HG2 0.06 0.05 0.05 -0.04 2.03 2.15 3klaA1 PRO 250 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 3klaA1 PRO 250 HD2 0.11 0.07 0.11 -0.04 3.68 3.92 3klaA1 PRO 250 HD3 0.01 0.22 0.25 -0.04 3.65 4.09 3klaA1 SER 251 H 0.04 0.16 0.17 -0.55 8.46 8.28 3klaA1 SER 251 HA 0.02 -0.00 0.13 -0.75 4.49 3.89 3klaA1 SER 251 HB2 0.04 -0.00 0.20 -0.04 3.95 4.15 3klaA1 SER 251 HB3 0.04 0.04 0.06 -0.04 3.93 4.03 3klaA1 GLY 252 H 0.03 0.17 0.17 -0.55 8.43 8.25 3klaA1 GLY 252 HA2 0.06 -0.00 0.37 -0.51 4.01 3.92 3klaA1 GLY 252 HA3 0.05 0.11 0.34 -0.51 4.01 4.00 3klaA1 GLN 253 H 0.05 0.40 -0.39 -0.55 8.47 7.99 3klaA1 GLN 253 HA 0.10 0.20 0.75 -0.75 4.36 4.66 3klaA1 GLN 253 HB2 0.13 0.08 -0.17 -0.04 2.15 2.16 3klaA1 GLN 253 HB3 0.22 -0.05 0.09 -0.04 2.02 2.23 3klaA1 GLN 253 HG2 0.07 0.01 -0.06 -0.04 2.40 2.39 3klaA1 GLN 253 HG3 0.07 0.16 -0.28 -0.04 2.39 2.29 3klaA1 GLN 253 HE21 0.05 -0.00 -0.02 -0.04 6.97 6.96 3klaA1 GLN 253 HE22 0.05 0.04 -0.06 -0.04 7.69 7.67 3klaA1 GLU 254 H 0.10 0.08 -0.30 -0.55 8.60 7.93 3klaA1 GLU 254 HA 0.08 0.06 0.33 -0.75 4.29 4.01 3klaA1 GLU 254 HB2 0.18 -0.00 0.06 -0.04 2.09 2.29 3klaA1 GLU 254 HB3 0.26 0.10 0.04 -0.04 1.99 2.34 3klaA1 GLU 254 HG2 -0.13 0.02 -0.00 -0.04 2.34 2.19 3klaA1 GLU 254 HG3 -0.10 0.01 0.01 -0.04 2.34 2.22 3klaA1 GLN 255 H 0.17 0.09 -0.33 -0.55 8.47 7.85 3klaA1 GLN 255 HA 0.21 0.16 0.33 -0.75 4.36 4.31 3klaA1 GLN 255 HB2 0.11 0.01 0.06 -0.04 2.15 2.29 3klaA1 GLN 255 HB3 0.13 -0.02 0.05 -0.04 2.02 2.15 3klaA1 GLN 255 HG2 0.09 0.04 -0.37 -0.04 2.40 2.12 3klaA1 GLN 255 HG3 0.08 -0.00 -0.06 -0.04 2.39 2.37 3klaA1 GLN 255 HE21 0.07 0.11 0.08 -0.04 6.97 7.19 3klaA1 GLN 255 HE22 0.06 -0.02 -0.03 -0.04 7.69 7.65 3klaA1 ARG 256 H 0.20 0.50 -0.34 -0.55 8.46 8.26 3klaA1 ARG 256 HA 0.05 0.08 0.60 -0.75 4.34 4.31 3klaA1 ARG 256 HB2 -0.04 0.13 0.06 -0.04 1.90 2.01 3klaA1 ARG 256 HB3 -0.13 -0.15 0.11 -0.04 1.80 1.59 3klaA1 ARG 256 HG2 0.03 -0.01 0.01 -0.04 1.67 1.66 3klaA1 ARG 256 HG3 0.09 -0.02 0.05 -0.04 1.67 1.75 3klaA1 ARG 256 HD2 0.04 -0.00 0.01 -0.04 3.22 3.22 3klaA1 ARG 256 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 3klaA1 TYR 257 H 0.40 0.40 -0.22 -0.55 8.29 8.31 3klaA1 TYR 257 HA 0.22 0.28 0.89 -0.75 4.56 5.20 3klaA1 TYR 257 HB2 0.16 0.08 0.15 -0.04 3.06 3.41 3klaA1 TYR 257 HB3 0.32 -0.03 -0.03 -0.04 2.98 3.20 3klaA1 TYR 257 HD2 -0.01 0.09 -0.07 -0.04 7.15 7.12 3klaA1 TYR 257 HE2 -0.07 -0.02 -0.09 -0.04 6.85 6.63 3klaA1 THR 258 H 0.47 0.52 0.39 -0.55 8.28 9.11 3klaA1 THR 258 HA 0.16 0.34 1.01 -0.75 4.39 5.14 3klaA1 THR 258 HB -0.23 0.03 -0.12 -0.04 4.32 3.96 3klaA1 THR 258 HG23 0.09 0.01 -0.31 -0.04 1.22 0.97 3klaA1 CYS 259 H -0.38 0.70 0.33 -0.55 8.50 8.60 3klaA1 CYS 259 HA -0.85 0.27 1.00 -0.75 4.58 4.25 3klaA1 CYS 259 HB2 -2.21 -0.03 -0.03 -0.04 2.97 0.66 3klaA1 CYS 259 HB3 -0.63 -0.06 0.09 -0.04 2.97 2.33 3klaA1 HIS 260 H -0.16 0.76 0.39 -0.55 8.41 8.86 3klaA1 HIS 260 HA -0.11 0.41 1.04 -0.75 4.63 5.21 3klaA1 HIS 260 HB2 -0.08 -0.11 0.06 -0.04 3.26 3.10 3klaA1 HIS 260 HB3 -0.06 0.03 -0.05 -0.04 3.20 3.08 3klaA1 HIS 260 HD2 -0.03 0.09 -0.31 -0.04 6.97 6.67 3klaA1 HIS 260 HE1 -0.00 0.01 -0.13 -0.04 7.75 7.58 3klaA1 VAL 261 H -0.05 0.60 0.31 -0.55 8.24 8.55 3klaA1 VAL 261 HA -0.07 0.32 1.09 -0.75 4.13 4.71 3klaA1 VAL 261 HB -0.06 -0.08 0.15 -0.04 2.12 2.09 3klaA1 VAL 261 HG13 -0.10 0.00 -0.15 -0.04 0.97 0.68 3klaA1 VAL 261 HG23 -0.11 0.01 -0.25 -0.04 0.95 0.55 3klaA1 GLN 262 H -0.05 0.68 0.35 -0.55 8.47 8.90 3klaA1 GLN 262 HA -0.01 0.16 0.96 -0.75 4.36 4.72 3klaA1 GLN 262 HB2 -0.03 -0.08 0.14 -0.04 2.15 2.13 3klaA1 GLN 262 HB3 -0.03 0.03 -0.01 -0.04 2.02 1.98 3klaA1 GLN 262 HG2 -0.01 0.05 -0.08 -0.04 2.40 2.33 3klaA1 GLN 262 HG3 -0.01 -0.04 -0.38 -0.04 2.39 1.93 3klaA1 GLN 262 HE21 -0.03 -0.02 -0.07 -0.04 6.97 6.81 3klaA1 GLN 262 HE22 -0.02 0.04 -0.06 -0.04 7.69 7.61 3klaA1 HIS 263 H 0.03 0.37 0.12 -0.55 8.41 8.38 3klaA1 HIS 263 HA -0.09 0.17 0.62 -0.75 4.63 4.57 3klaA1 HIS 263 HB2 -0.20 0.08 -0.14 -0.04 3.26 2.97 3klaA1 HIS 263 HB3 -0.08 -0.03 -0.03 -0.04 3.20 3.02 3klaA1 HIS 263 HD2 -0.26 0.10 0.04 -0.04 6.97 6.81 3klaA1 HIS 263 HE1 0.15 0.30 -0.23 -0.04 7.75 7.93 3klaA1 GLU 264 H -0.72 0.25 0.10 -0.55 8.60 7.69 3klaA1 GLU 264 HA -0.10 0.09 0.38 -0.75 4.29 3.90 3klaA1 GLU 264 HB2 -0.23 -0.06 0.11 -0.04 2.09 1.87 3klaA1 GLU 264 HB3 -0.29 0.06 0.09 -0.04 1.99 1.81 3klaA1 GLU 264 HG2 -0.04 0.07 -0.01 -0.04 2.34 2.31 3klaA1 GLU 264 HG3 -0.07 -0.04 0.07 -0.04 2.34 2.26 3klaA1 GLY 265 H 0.35 -0.02 -0.46 -0.55 8.43 7.76 3klaA1 GLY 265 HA2 0.14 0.13 0.32 -0.51 4.01 4.09 3klaA1 GLY 265 HA3 0.31 -0.03 0.07 -0.51 4.01 3.85 3klaA1 LEU 266 H 0.12 0.33 -0.31 -0.55 8.37 7.96 3klaA1 LEU 266 HA 0.06 0.12 0.59 -0.75 4.35 4.36 3klaA1 LEU 266 HB2 0.05 -0.01 0.02 -0.04 1.64 1.66 3klaA1 LEU 266 HB3 0.03 0.23 -0.05 -0.04 1.64 1.80 3klaA1 LEU 266 HG 0.08 -0.13 -0.06 -0.04 1.64 1.48 3klaA1 LEU 266 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.78 3klaA1 LEU 266 HD23 0.02 0.04 -0.03 -0.04 0.89 0.89 3klaA1 PRO 267 HA 0.02 0.09 0.54 -0.51 4.44 4.58 3klaA1 PRO 267 HB2 0.01 -0.01 -0.02 -0.04 2.28 2.23 3klaA1 PRO 267 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 3klaA1 PRO 267 HG2 0.02 -0.03 0.14 -0.04 2.03 2.12 3klaA1 PRO 267 HG3 0.02 0.02 0.11 -0.04 2.03 2.14 3klaA1 PRO 267 HD2 0.03 0.06 0.30 -0.04 3.68 4.03 3klaA1 PRO 267 HD3 0.04 0.21 0.21 -0.04 3.65 4.07 3klaA1 LYS 268 H 0.02 0.20 -0.04 -0.55 8.42 8.03 3klaA1 LYS 268 HA 0.01 0.19 0.67 -0.75 4.32 4.44 3klaA1 LYS 268 HB2 0.01 -0.09 -0.00 -0.04 1.87 1.74 3klaA1 LYS 268 HB3 0.01 0.13 -0.00 -0.04 1.79 1.88 3klaA1 LYS 268 HG2 0.01 -0.05 0.01 -0.04 1.46 1.38 3klaA1 LYS 268 HG3 0.01 0.09 0.11 -0.04 1.46 1.62 3klaA1 LYS 268 HD2 0.01 0.05 -0.11 -0.04 1.69 1.59 3klaA1 LYS 268 HD3 0.01 -0.13 -0.38 -0.04 1.68 1.14 3klaA1 LYS 268 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 3klaA1 LYS 268 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 3klaA1 PRO 269 HA 0.00 0.14 0.64 -0.51 4.44 4.71 3klaA1 PRO 269 HB2 0.03 0.02 -0.08 -0.04 2.28 2.21 3klaA1 PRO 269 HB3 0.01 -0.03 0.11 -0.04 2.02 2.07 3klaA1 PRO 269 HG2 0.02 0.00 0.03 -0.04 2.03 2.05 3klaA1 PRO 269 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 3klaA1 PRO 269 HD2 0.01 0.08 0.21 -0.04 3.68 3.93 3klaA1 PRO 269 HD3 0.00 0.15 0.11 -0.04 3.65 3.87 3klaA1 LEU 270 H -0.02 0.44 0.39 -0.55 8.37 8.64 3klaA1 LEU 270 HA -0.02 0.16 0.72 -0.75 4.35 4.45 3klaA1 LEU 270 HB2 -0.05 -0.10 0.15 -0.04 1.64 1.60 3klaA1 LEU 270 HB3 -0.05 -0.00 -0.02 -0.04 1.64 1.52 3klaA1 LEU 270 HG -0.01 0.07 0.04 -0.04 1.64 1.70 3klaA1 LEU 270 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3klaA1 LEU 270 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.85 3klaA1 THR 271 H -0.06 0.24 0.14 -0.55 8.28 8.05 3klaA1 THR 271 HA -0.38 0.26 0.89 -0.75 4.39 4.40 3klaA1 THR 271 HB -0.06 -0.01 0.14 -0.04 4.32 4.34 3klaA1 THR 271 HG23 -0.23 -0.01 -0.20 -0.04 1.22 0.75 3klaA1 LEU 272 H -0.29 0.84 0.27 -0.55 8.37 8.64 3klaA1 LEU 272 HA -0.06 0.16 0.80 -0.75 4.35 4.50 3klaA1 LEU 272 HB2 -0.19 -0.05 0.05 -0.04 1.64 1.41 3klaA1 LEU 272 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.50 3klaA1 LEU 272 HG -0.04 0.05 -0.14 -0.04 1.64 1.46 3klaA1 LEU 272 HD13 -0.13 -0.05 -0.32 -0.04 0.93 0.39 3klaA1 LEU 272 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.67 3klaA1 ARG 273 H 0.03 0.28 0.17 -0.55 8.46 8.39 3klaA1 ARG 273 HA 0.22 0.20 0.87 -0.75 4.34 4.87 3klaA1 ARG 273 HB2 0.07 -0.01 -0.24 -0.04 1.90 1.67 3klaA1 ARG 273 HB3 0.07 0.04 -0.04 -0.04 1.80 1.83 3klaA1 ARG 273 HG2 0.21 -0.03 -0.29 -0.04 1.67 1.51 3klaA1 ARG 273 HG3 0.20 0.31 0.01 -0.04 1.67 2.14 3klaA1 ARG 273 HD2 0.08 -0.07 -0.14 -0.04 3.22 3.06 3klaA1 ARG 273 HD3 0.12 0.10 -0.02 -0.04 3.22 3.38 3klaA1 TRP 274 H 0.49 0.25 0.04 -0.55 7.97 8.20 3klaA1 TRP 274 HA 0.11 0.04 0.55 -0.75 4.62 4.57 3klaA1 TRP 274 HB2 0.21 -0.00 0.08 -0.04 3.23 3.47 3klaA1 TRP 274 HB3 0.16 0.01 0.13 -0.04 3.23 3.49 3klaA1 TRP 274 HD1 0.05 -0.05 -0.11 -0.04 7.22 7.07 3klaA1 TRP 274 HE1 -0.13 -0.01 -0.06 -0.04 10.20 9.96 3klaA1 TRP 274 HE3 0.18 -0.02 -0.11 -0.04 7.59 7.60 3klaA1 TRP 274 HZ2 -0.11 0.00 -0.02 -0.04 7.44 7.27 3klaA1 TRP 274 HZ3 0.16 0.14 -0.33 -0.04 7.13 7.05 3klaA1 TRP 274 HH2 0.08 0.02 -0.01 -0.04 7.19 7.23 3klaA1 GLU 275 H -0.14 0.36 0.16 -0.55 8.60 8.44 3klaA1 GLU 275 HA -0.12 0.04 0.16 -0.75 4.29 3.61 3klaA1 GLU 275 HB2 0.12 0.41 0.28 -0.04 2.09 2.86 3klaA1 GLU 275 HB3 0.03 -0.01 0.08 -0.04 1.99 2.05 3klaA1 GLU 275 HG2 0.04 -0.01 -0.13 -0.04 2.34 2.20 3klaA1 GLU 275 HG3 -0.05 0.00 -0.03 -0.04 2.34 2.22