============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TYR 4 0.840 21.966 88.844 -3.146 -99.200 -91.000 TRP 5 1.040 27.376 92.321 -0.223 -99.200 -91.000 TRP6 5 1.020 28.789 93.201 -1.905 -99.200 -91.000 TYR 7 0.840 30.194 95.556 -6.253 -99.200 -91.000 TYR 11 0.840 17.925 92.157 -2.016 -99.200 -91.000 HIS 15 0.900 17.785 99.942 -2.987 -99.200 -91.000 TRP 16 1.040 25.410 97.454 -0.895 -99.200 -91.000 TRP6 16 1.020 27.686 98.009 -1.205 -99.200 -91.000 HIS 27 0.900 34.795 109.329 10.340 -99.200 -91.000 HIS 36 0.900 41.387 121.745 -4.993 -99.200 -91.000 HIS 37 0.900 39.477 121.635 -0.946 -99.200 -91.000 TYR 41 0.840 51.508 111.203 6.842 -99.200 -91.000 PHE 49 1.000 54.195 95.013 -0.542 -99.200 -91.000 TRP 58 1.040 44.351 80.088 -2.325 -99.200 -91.000 TRP6 58 1.020 41.989 80.060 -2.367 -99.200 -91.000 TYR 74 0.840 53.855 89.468 -0.484 -99.200 -91.000 PHE 75 1.000 55.310 91.094 7.668 -99.200 -91.000 PHE 85 1.000 48.191 98.068 10.065 -99.200 -91.000 PHE 92 1.000 43.198 92.507 -9.005 -99.200 -91.000 HIS 93 0.900 36.639 96.991 -5.996 -99.200 -91.000 TRP 94 1.040 35.755 93.774 -13.685 -99.200 -91.000 TRP6 94 1.020 36.433 92.361 -11.901 -99.200 -91.000 HIS 96 0.900 30.607 99.490 -19.893 -99.200 -91.000 HIS 105 0.900 39.525 104.939 -2.565 -99.200 -91.000 PHE 112 1.000 43.356 106.827 -12.552 -99.200 -91.000 PHE 119 1.000 40.794 95.149 1.124 -99.200 -91.000 PHE 120 1.000 48.786 95.981 3.109 -99.200 -91.000 TYR 121 0.840 46.663 89.866 9.784 -99.200 -91.000 PHE 126 1.000 44.380 93.576 16.276 -99.200 -91.000 PHE 129 1.000 41.602 91.276 6.408 -99.200 -91.000 PHE 145 1.000 43.329 105.507 -8.254 -99.200 -91.000 PHE 146 1.000 46.025 97.327 -12.033 -99.200 -91.000 HIS 161 0.900 47.943 81.218 -16.964 -99.200 -91.000 HIS 168 0.900 30.903 80.509 -15.456 -99.200 -91.000 HIS 169 0.900 29.432 82.945 -6.748 -99.200 -91.000 PHE 174 1.000 47.276 75.870 -5.816 -99.200 -91.000 PHE 178 1.000 51.507 87.568 -7.268 -99.200 -91.000 TYR 191 0.840 52.095 107.939 0.986 -99.200 -91.000 TYR 192 0.840 46.298 112.214 -3.085 -99.200 -91.000 TYR 194 0.840 39.998 107.887 2.629 -99.200 -91.000 TRP 209 1.040 40.365 103.151 2.472 -99.200 -91.000 TRP6 209 1.020 40.568 101.507 0.799 -99.200 -91.000 PHE 212 1.000 51.033 103.283 -3.009 -99.200 -91.000 TYR 220 0.840 41.912 100.428 -24.431 -99.200 -91.000 HIS 221 0.900 45.057 90.248 -25.226 -99.200 -91.000 PHE 226 1.000 41.190 92.787 -14.065 -99.200 -91.000 TYR 227 0.840 36.560 95.457 -19.524 -99.200 -91.000 PHE 230 1.000 29.888 85.316 -18.144 -99.200 -91.000 HIS 237 0.900 11.853 80.171 -3.417 -99.200 -91.000 TYR 243 0.840 27.178 89.781 -19.756 -99.200 -91.000 PHE 248 1.000 31.877 101.464 -10.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kldB1 GLY 56 HA2 -0.00 -0.03 0.21 -0.51 4.01 3.67 3kldB1 GLY 56 HA3 0.00 -0.07 0.12 -0.51 4.01 3.56 3kldB1 ASP 57 H 0.02 0.12 -0.09 -0.55 8.40 7.90 3kldB1 ASP 57 HA 0.02 0.15 0.50 -0.75 4.63 4.55 3kldB1 ASP 57 HB2 0.01 0.03 -0.15 -0.04 2.71 2.56 3kldB1 ASP 57 HB3 0.02 -0.09 0.11 -0.04 2.70 2.70 3kldB1 PRO 58 HA 0.07 -0.02 0.40 -0.51 4.44 4.38 3kldB1 PRO 58 HB2 0.12 0.12 -0.05 -0.04 2.28 2.43 3kldB1 PRO 58 HB3 0.08 0.01 0.08 -0.04 2.02 2.14 3kldB1 PRO 58 HG2 0.02 -0.00 -0.09 -0.04 2.03 1.92 3kldB1 PRO 58 HG3 0.03 0.20 -0.06 -0.04 2.03 2.16 3kldB1 PRO 58 HD2 0.01 0.09 0.02 -0.04 3.68 3.76 3kldB1 PRO 58 HD3 0.02 0.17 -0.10 -0.04 3.65 3.70 3kldB1 TYR 59 H 0.13 0.02 0.17 -0.55 8.29 8.07 3kldB1 TYR 59 HA -0.12 0.08 0.51 -0.75 4.56 4.28 3kldB1 TYR 59 HB2 -0.18 -0.01 0.14 -0.04 3.06 2.96 3kldB1 TYR 59 HB3 -0.30 -0.05 0.11 -0.04 2.98 2.70 3kldB1 TYR 59 HD2 -0.59 -0.00 -0.05 -0.04 7.15 6.46 3kldB1 TYR 59 HE2 -0.16 -0.02 0.00 -0.04 6.85 6.63 3kldB1 TRP 60 H -0.91 0.27 0.26 -0.55 7.97 7.04 3kldB1 TRP 60 HA -0.21 0.12 0.49 -0.75 4.62 4.26 3kldB1 TRP 60 HB2 -0.63 0.05 0.11 -0.04 3.23 2.72 3kldB1 TRP 60 HB3 -0.39 0.08 -0.16 -0.04 3.23 2.72 3kldB1 TRP 60 HD1 -0.32 0.24 -0.10 -0.04 7.22 7.01 3kldB1 TRP 60 HE1 -0.28 0.01 -0.04 -0.04 10.20 9.85 3kldB1 TRP 60 HE3 -0.30 0.14 -0.30 -0.04 7.59 7.09 3kldB1 TRP 60 HZ2 -0.22 -0.03 -0.05 -0.04 7.44 7.10 3kldB1 TRP 60 HZ3 -1.30 0.02 -0.18 -0.04 7.13 5.63 3kldB1 TRP 60 HH2 -0.16 0.01 -0.06 -0.04 7.19 6.94 3kldB1 ALA 61 H 0.39 0.71 0.23 -0.55 8.40 9.18 3kldB1 ALA 61 HA -0.40 0.18 0.74 -0.75 4.34 4.11 3kldB1 ALA 61 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.33 3kldB1 TYR 62 H 0.17 0.18 0.17 -0.55 8.29 8.27 3kldB1 TYR 62 HA 0.31 0.17 0.74 -0.75 4.56 5.03 3kldB1 TYR 62 HB2 0.01 -0.02 0.16 -0.04 3.06 3.17 3kldB1 TYR 62 HB3 -0.06 0.16 0.29 -0.04 2.98 3.34 3kldB1 TYR 62 HD2 0.06 0.07 0.05 -0.04 7.15 7.29 3kldB1 TYR 62 HE2 0.27 0.01 -0.15 -0.04 6.85 6.94 3kldB1 SER 63 H 0.16 0.19 -0.26 -0.55 8.46 8.00 3kldB1 SER 63 HA 0.06 0.08 0.39 -0.75 4.49 4.27 3kldB1 SER 63 HB2 0.04 -0.10 0.15 -0.04 3.95 4.00 3kldB1 SER 63 HB3 0.03 0.27 -0.01 -0.04 3.93 4.18 3kldB1 GLY 64 H 0.05 0.15 0.13 -0.55 8.43 8.22 3kldB1 GLY 64 HA2 0.04 0.06 0.32 -0.51 4.01 3.92 3kldB1 GLY 64 HA3 0.10 0.14 0.62 -0.51 4.01 4.36 3kldB1 ALA 65 H 0.05 0.18 0.17 -0.55 8.40 8.25 3kldB1 ALA 65 HA -0.42 0.09 0.34 -0.75 4.34 3.60 3kldB1 ALA 65 HB3 -0.21 0.02 0.10 -0.04 1.41 1.27 3kldB1 TYR 66 H 0.25 0.06 -0.31 -0.55 8.29 7.74 3kldB1 TYR 66 HA 0.16 0.25 0.73 -0.75 4.56 4.94 3kldB1 TYR 66 HB2 0.18 -0.04 -0.04 -0.04 3.06 3.12 3kldB1 TYR 66 HB3 0.18 0.11 0.06 -0.04 2.98 3.28 3kldB1 TYR 66 HD2 0.20 0.03 -0.04 -0.04 7.15 7.30 3kldB1 TYR 66 HE2 0.08 -0.02 -0.05 -0.04 6.85 6.82 3kldB1 GLY 67 H 0.09 0.35 -0.66 -0.55 8.43 7.66 3kldB1 GLY 67 HA2 0.25 0.35 0.22 -0.51 4.01 4.32 3kldB1 GLY 67 HA3 0.10 -0.05 0.05 -0.51 4.01 3.60 3kldB1 PRO 68 HA -3.09 0.08 0.32 -0.51 4.44 1.24 3kldB1 PRO 68 HB2 -0.52 -0.03 0.12 -0.04 2.28 1.81 3kldB1 PRO 68 HB3 -1.17 0.10 0.15 -0.04 2.02 1.05 3kldB1 PRO 68 HG2 -0.21 0.16 0.19 -0.04 2.03 2.13 3kldB1 PRO 68 HG3 -0.41 0.09 0.16 -0.04 2.03 1.83 3kldB1 PRO 68 HD2 -0.13 0.03 0.08 -0.04 3.68 3.62 3kldB1 PRO 68 HD3 0.03 0.12 0.03 -0.04 3.65 3.78 3kldB1 GLU 69 H -0.24 0.10 -0.25 -0.55 8.60 7.65 3kldB1 GLU 69 HA -0.27 0.11 0.33 -0.75 4.29 3.71 3kldB1 GLU 69 HB2 -0.20 -0.00 0.07 -0.04 2.09 1.91 3kldB1 GLU 69 HB3 -0.31 -0.01 -0.02 -0.04 1.99 1.61 3kldB1 GLU 69 HG2 -0.35 -0.03 -0.04 -0.04 2.34 1.88 3kldB1 GLU 69 HG3 -0.33 0.02 0.08 -0.04 2.34 2.07 3kldB1 HIS 70 H -0.03 0.65 -0.56 -0.55 8.41 7.93 3kldB1 HIS 70 HA -0.00 0.13 0.67 -0.75 4.63 4.68 3kldB1 HIS 70 HB2 0.05 0.10 -0.13 -0.04 3.26 3.25 3kldB1 HIS 70 HB3 -0.00 -0.05 0.10 -0.04 3.20 3.20 3kldB1 HIS 70 HD2 -0.05 -0.07 -0.17 -0.04 6.97 6.63 3kldB1 HIS 70 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.58 3kldB1 TRP 71 H 0.09 0.42 -0.16 -0.55 7.97 7.76 3kldB1 TRP 71 HA 0.05 0.07 0.28 -0.75 4.62 4.27 3kldB1 TRP 71 HB2 -0.08 0.10 0.04 -0.04 3.23 3.25 3kldB1 TRP 71 HB3 -0.13 -0.06 -0.04 -0.04 3.23 2.96 3kldB1 TRP 71 HD1 0.10 0.02 -0.20 -0.04 7.22 7.09 3kldB1 TRP 71 HE1 0.17 0.30 0.01 -0.04 10.20 10.64 3kldB1 TRP 71 HE3 -0.22 -0.01 -0.10 -0.04 7.59 7.21 3kldB1 TRP 71 HZ2 -0.33 0.01 -0.10 -0.04 7.44 6.97 3kldB1 TRP 71 HZ3 -0.23 0.11 -0.22 -0.04 7.13 6.75 3kldB1 TRP 71 HH2 -0.25 0.11 0.05 -0.04 7.19 7.06 3kldB1 VAL 72 H 0.14 0.22 -0.42 -0.55 8.24 7.62 3kldB1 VAL 72 HA 0.09 0.18 0.06 -0.75 4.13 3.70 3kldB1 VAL 72 HB 0.05 0.07 -0.17 -0.04 2.12 2.02 3kldB1 VAL 72 HG13 0.00 0.02 -0.11 -0.04 0.97 0.85 3kldB1 VAL 72 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.85 3kldB1 THR 73 H 0.11 0.38 -0.46 -0.55 8.28 7.77 3kldB1 THR 73 HA 0.06 -0.00 0.31 -0.75 4.39 4.00 3kldB1 THR 73 HB 0.12 0.15 0.06 -0.04 4.32 4.62 3kldB1 THR 73 HG23 0.06 -0.03 -0.01 -0.04 1.22 1.21 3kldB1 SER 74 H 0.13 0.43 -0.24 -0.55 8.46 8.23 3kldB1 SER 74 HA 0.07 0.20 1.08 -0.75 4.49 5.09 3kldB1 SER 74 HB2 0.11 0.08 -0.06 -0.04 3.95 4.04 3kldB1 SER 74 HB3 0.10 -0.07 0.10 -0.04 3.93 4.01 3kldB1 SER 75 H 0.07 0.49 -0.08 -0.55 8.46 8.39 3kldB1 SER 75 HA -0.00 0.12 0.80 -0.75 4.49 4.66 3kldB1 SER 75 HB2 -0.05 0.07 0.04 -0.04 3.95 3.97 3kldB1 SER 75 HB3 -0.08 -0.09 0.05 -0.04 3.93 3.77 3kldB1 VAL 76 H 0.01 0.21 -0.01 -0.55 8.24 7.90 3kldB1 VAL 76 HA 0.03 0.22 0.14 -0.75 4.13 3.77 3kldB1 VAL 76 HB 0.01 -0.02 -0.01 -0.04 2.12 2.06 3kldB1 VAL 76 HG13 0.01 -0.00 0.00 -0.04 0.97 0.94 3kldB1 VAL 76 HG23 0.02 0.04 -0.01 -0.04 0.95 0.95 3kldB1 SER 77 H 0.00 0.10 -0.35 -0.55 8.46 7.67 3kldB1 SER 77 HA 0.01 0.05 0.49 -0.75 4.49 4.28 3kldB1 SER 77 HB2 -0.01 0.27 0.01 -0.04 3.95 4.18 3kldB1 SER 77 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 3kldB1 CYS 78 H 0.03 0.60 -0.30 -0.55 8.50 8.29 3kldB1 CYS 78 HA 0.08 0.11 0.37 -0.75 4.58 4.38 3kldB1 CYS 78 HB2 0.14 -0.02 -0.17 -0.04 2.97 2.88 3kldB1 CYS 78 HB3 0.22 0.01 -0.01 -0.04 2.97 3.15 3kldB1 GLY 79 H 0.03 0.38 -0.61 -0.55 8.43 7.69 3kldB1 GLY 79 HA2 0.02 0.12 0.67 -0.51 4.01 4.31 3kldB1 GLY 79 HA3 0.02 -0.04 0.29 -0.51 4.01 3.77 3kldB1 GLY 80 H 0.04 0.46 -0.38 -0.55 8.43 8.00 3kldB1 GLY 80 HA2 0.02 0.00 0.27 -0.51 4.01 3.79 3kldB1 GLY 80 HA3 0.04 0.02 0.31 -0.51 4.01 3.87 3kldB1 SER 81 H 0.04 0.08 0.15 -0.55 8.46 8.18 3kldB1 SER 81 HA 0.07 0.23 0.79 -0.75 4.49 4.84 3kldB1 SER 81 HB2 0.08 -0.04 0.15 -0.04 3.95 4.11 3kldB1 SER 81 HB3 0.04 0.03 0.01 -0.04 3.93 3.97 3kldB1 HIS 82 H 0.17 0.03 -0.13 -0.55 8.41 7.94 3kldB1 HIS 82 HA 0.09 0.30 0.84 -0.75 4.63 5.10 3kldB1 HIS 82 HB2 0.06 -0.08 0.09 -0.04 3.26 3.29 3kldB1 HIS 82 HB3 0.09 0.06 0.13 -0.04 3.20 3.45 3kldB1 HIS 82 HD2 0.04 0.12 -0.45 -0.04 6.97 6.64 3kldB1 HIS 82 HE1 0.05 -0.02 -0.01 -0.04 7.75 7.72 3kldB1 GLN 83 H 0.12 0.19 -0.36 -0.55 8.47 7.88 3kldB1 GLN 83 HA 0.14 0.10 0.32 -0.75 4.36 4.18 3kldB1 GLN 83 HB2 0.06 -0.04 -0.11 -0.04 2.15 2.02 3kldB1 GLN 83 HB3 0.07 0.13 -0.05 -0.04 2.02 2.12 3kldB1 GLN 83 HG2 0.09 -0.32 -0.46 -0.04 2.40 1.66 3kldB1 GLN 83 HG3 0.05 0.20 -0.20 -0.04 2.39 2.40 3kldB1 GLN 83 HE21 0.07 0.43 -0.00 -0.04 6.97 7.43 3kldB1 GLN 83 HE22 0.09 -0.31 -0.24 -0.04 7.69 7.19 3kldB1 SER 84 H 0.14 0.29 0.07 -0.55 8.46 8.42 3kldB1 SER 84 HA 0.04 0.12 0.59 -0.75 4.49 4.48 3kldB1 SER 84 HB2 0.27 0.23 -0.12 -0.04 3.95 4.29 3kldB1 SER 84 HB3 -0.19 -0.08 -0.05 -0.04 3.93 3.57 3kldB1 PRO 85 HA -0.42 0.02 0.24 -0.51 4.44 3.78 3kldB1 PRO 85 HB2 -1.01 -0.02 -0.32 -0.04 2.28 0.89 3kldB1 PRO 85 HB3 -0.98 -0.05 -0.11 -0.04 2.02 0.84 3kldB1 PRO 85 HG2 -0.23 0.01 -0.35 -0.04 2.03 1.42 3kldB1 PRO 85 HG3 -0.24 0.01 -0.10 -0.04 2.03 1.65 3kldB1 PRO 85 HD2 -0.10 0.37 -0.01 -0.04 3.68 3.90 3kldB1 PRO 85 HD3 -0.10 0.05 0.24 -0.04 3.65 3.80 3kldB1 ILE 86 H -0.26 0.16 0.10 -0.55 8.25 7.69 3kldB1 ILE 86 HA -0.14 0.16 0.96 -0.75 4.18 4.41 3kldB1 ILE 86 HB -0.21 0.08 0.00 -0.04 1.89 1.71 3kldB1 ILE 86 HG12 -0.43 -0.09 -0.08 -0.04 1.49 0.85 3kldB1 ILE 86 HG13 -0.26 -0.08 -0.39 -0.04 1.21 0.43 3kldB1 ILE 86 HG23 -0.14 0.04 -0.33 -0.04 0.93 0.45 3kldB1 ILE 86 HD13 -0.88 0.02 -0.17 -0.04 0.88 -0.19 3kldB1 ASP 87 H -0.12 0.20 0.13 -0.55 8.40 8.07 3kldB1 ASP 87 HA -0.09 0.09 0.82 -0.75 4.63 4.70 3kldB1 ASP 87 HB2 -0.08 0.07 0.02 -0.04 2.71 2.68 3kldB1 ASP 87 HB3 -0.09 0.03 0.07 -0.04 2.70 2.66 3kldB1 ILE 88 H -0.14 0.64 0.23 -0.55 8.25 8.44 3kldB1 ILE 88 HA -0.25 0.21 0.89 -0.75 4.18 4.28 3kldB1 ILE 88 HB -0.36 0.03 0.23 -0.04 1.89 1.75 3kldB1 ILE 88 HG12 -0.35 0.03 -0.13 -0.04 1.49 1.01 3kldB1 ILE 88 HG13 -0.23 -0.00 -0.36 -0.04 1.21 0.58 3kldB1 ILE 88 HG23 -0.89 -0.02 -0.25 -0.04 0.93 -0.26 3kldB1 ILE 88 HD13 -0.17 0.00 -0.09 -0.04 0.88 0.58 3kldB1 LEU 89 H -0.20 0.31 0.06 -0.55 8.37 7.99 3kldB1 LEU 89 HA -0.20 0.01 0.82 -0.75 4.35 4.22 3kldB1 LEU 89 HB2 -0.35 0.08 0.15 -0.04 1.64 1.47 3kldB1 LEU 89 HB3 -0.77 -0.02 0.03 -0.04 1.64 0.84 3kldB1 LEU 89 HG -0.14 0.03 -0.13 -0.04 1.64 1.36 3kldB1 LEU 89 HD13 -0.08 0.03 -0.02 -0.04 0.93 0.82 3kldB1 LEU 89 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 3kldB1 ASP 90 H -0.10 0.17 0.19 -0.55 8.40 8.11 3kldB1 ASP 90 HA 0.01 0.12 0.12 -0.75 4.63 4.13 3kldB1 ASP 90 HB2 0.09 0.03 0.11 -0.04 2.71 2.89 3kldB1 ASP 90 HB3 0.08 -0.03 0.10 -0.04 2.70 2.81 3kldB1 HIS 91 H -0.15 0.01 -0.19 -0.55 8.41 7.54 3kldB1 HIS 91 HA -0.00 0.15 0.39 -0.75 4.63 4.41 3kldB1 HIS 91 HB2 -0.04 0.05 0.11 -0.04 3.26 3.34 3kldB1 HIS 91 HB3 -0.06 -0.02 0.08 -0.04 3.20 3.16 3kldB1 HIS 91 HD2 -0.35 0.05 -0.17 -0.04 6.97 6.46 3kldB1 HIS 91 HE1 -0.19 -0.00 -0.01 -0.04 7.75 7.50 3kldB1 HIS 92 H -0.27 0.40 -0.48 -0.55 8.41 7.51 3kldB1 HIS 92 HA -0.05 0.17 0.85 -0.75 4.63 4.85 3kldB1 HIS 92 HB2 -0.25 0.05 0.09 -0.04 3.26 3.11 3kldB1 HIS 92 HB3 -0.11 0.00 0.14 -0.04 3.20 3.19 3kldB1 HIS 92 HD2 -0.14 -0.01 0.02 -0.04 6.97 6.79 3kldB1 HIS 92 HE1 0.13 -0.01 -0.04 -0.04 7.75 7.78 3kldB1 ALA 93 H 0.02 0.32 -0.11 -0.55 8.40 8.07 3kldB1 ALA 93 HA 0.03 0.19 0.77 -0.75 4.34 4.57 3kldB1 ALA 93 HB3 0.11 -0.02 -0.13 -0.04 1.41 1.34 3kldB1 ARG 94 H 0.01 0.47 0.39 -0.55 8.46 8.78 3kldB1 ARG 94 HA -0.01 0.08 0.64 -0.75 4.34 4.30 3kldB1 ARG 94 HB2 -0.04 -0.11 0.10 -0.04 1.90 1.81 3kldB1 ARG 94 HB3 -0.01 0.03 0.11 -0.04 1.80 1.88 3kldB1 ARG 94 HG2 0.00 0.14 0.01 -0.04 1.67 1.78 3kldB1 ARG 94 HG3 -0.05 -0.05 -0.07 -0.04 1.67 1.46 3kldB1 ARG 94 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 3kldB1 ARG 94 HD3 -0.00 0.01 -0.08 -0.04 3.22 3.11 3kldB1 VAL 95 H -0.05 0.07 0.12 -0.55 8.24 7.83 3kldB1 VAL 95 HA -0.13 0.49 0.70 -0.75 4.13 4.43 3kldB1 VAL 95 HB -0.06 -0.06 0.15 -0.04 2.12 2.10 3kldB1 VAL 95 HG13 -0.08 0.02 0.10 -0.04 0.97 0.97 3kldB1 VAL 95 HG23 -0.04 0.02 0.01 -0.04 0.95 0.90 3kldB1 TYR 99 HA 0.03 -0.15 0.27 -0.75 4.56 3.95 3kldB1 TYR 99 HB2 0.01 0.02 -0.18 -0.04 3.06 2.87 3kldB1 TYR 99 HB3 0.04 0.01 -0.01 -0.04 2.98 2.98 3kldB1 TYR 99 HD2 0.03 -0.04 -0.09 -0.04 7.15 7.00 3kldB1 TYR 99 HE2 0.06 -0.01 -0.17 -0.04 6.85 6.70 3kldB1 GLN 100 H 0.02 0.00 0.10 -0.55 8.47 8.05 3kldB1 GLN 100 HA 0.04 0.10 0.53 -0.75 4.36 4.27 3kldB1 GLN 100 HB2 0.01 0.03 0.14 -0.04 2.15 2.29 3kldB1 GLN 100 HB3 -0.02 -0.14 0.09 -0.04 2.02 1.90 3kldB1 GLN 100 HG2 0.01 -0.21 0.19 -0.04 2.40 2.35 3kldB1 GLN 100 HG3 0.01 -0.00 0.07 -0.04 2.39 2.42 3kldB1 GLN 100 HE21 -0.02 -0.04 -0.11 -0.04 6.97 6.76 3kldB1 GLN 100 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.63 3kldB1 GLU 101 H 0.03 0.07 0.16 -0.55 8.60 8.31 3kldB1 GLU 101 HA 0.08 0.11 0.46 -0.75 4.29 4.19 3kldB1 GLU 101 HB2 0.04 0.05 0.07 -0.04 2.09 2.21 3kldB1 GLU 101 HB3 0.04 0.00 0.13 -0.04 1.99 2.12 3kldB1 GLU 101 HG2 0.01 -0.07 0.03 -0.04 2.34 2.28 3kldB1 GLU 101 HG3 0.01 0.02 -0.38 -0.04 2.34 1.94 3kldB1 LEU 102 H 0.09 0.14 0.17 -0.55 8.37 8.22 3kldB1 LEU 102 HA -0.10 0.20 0.65 -0.75 4.35 4.35 3kldB1 LEU 102 HB2 -0.07 0.03 0.12 -0.04 1.64 1.68 3kldB1 LEU 102 HB3 0.01 -0.05 0.10 -0.04 1.64 1.65 3kldB1 LEU 102 HG -0.13 -0.05 -0.21 -0.04 1.64 1.21 3kldB1 LEU 102 HD13 -0.34 0.05 -0.12 -0.04 0.93 0.48 3kldB1 LEU 102 HD23 -0.21 0.00 -0.07 -0.04 0.89 0.57 3kldB1 GLN 103 H -0.06 0.62 0.30 -0.55 8.47 8.79 3kldB1 GLN 103 HA -0.03 0.15 0.99 -0.75 4.36 4.72 3kldB1 GLN 103 HB2 -0.01 -0.07 0.02 -0.04 2.15 2.05 3kldB1 GLN 103 HB3 0.00 0.01 -0.03 -0.04 2.02 1.96 3kldB1 GLN 103 HG2 -0.00 0.03 -0.29 -0.04 2.40 2.10 3kldB1 GLN 103 HG3 -0.01 0.17 -0.21 -0.04 2.39 2.29 3kldB1 GLN 103 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 3kldB1 GLN 103 HE22 0.00 -0.00 -0.06 -0.04 7.69 7.58 3kldB1 LEU 104 H -0.06 0.16 0.14 -0.55 8.37 8.07 3kldB1 LEU 104 HA -0.10 0.32 0.99 -0.75 4.35 4.80 3kldB1 LEU 104 HB2 -0.13 -0.04 0.05 -0.04 1.64 1.48 3kldB1 LEU 104 HB3 -0.47 -0.09 0.01 -0.04 1.64 1.05 3kldB1 LEU 104 HG -0.25 -0.01 -0.17 -0.04 1.64 1.17 3kldB1 LEU 104 HD13 -0.39 0.00 -0.07 -0.04 0.93 0.44 3kldB1 LEU 104 HD23 -0.93 0.03 -0.09 -0.04 0.89 -0.14 3kldB1 ASP 105 H 0.34 0.64 0.31 -0.55 8.40 9.15 3kldB1 ASP 105 HA 0.16 0.11 0.88 -0.75 4.63 5.03 3kldB1 ASP 105 HB2 0.12 0.07 -0.19 -0.04 2.71 2.66 3kldB1 ASP 105 HB3 0.30 0.00 0.06 -0.04 2.70 3.02 3kldB1 GLY 106 H 0.18 0.17 0.13 -0.55 8.43 8.36 3kldB1 GLY 106 HA2 0.07 0.03 0.41 -0.51 4.01 4.00 3kldB1 GLY 106 HA3 0.07 0.40 0.75 -0.51 4.01 4.71 3kldB1 PHE 107 H 0.57 0.10 -0.35 -0.55 8.34 8.11 3kldB1 PHE 107 HA 0.40 0.13 0.21 -0.75 4.62 4.61 3kldB1 PHE 107 HB2 0.11 -0.01 -0.05 -0.04 3.15 3.15 3kldB1 PHE 107 HB3 0.08 -0.01 -0.11 -0.04 3.06 2.98 3kldB1 PHE 107 HD2 0.12 -0.03 -0.22 -0.04 7.28 7.11 3kldB1 PHE 107 HE2 0.17 0.07 -0.19 -0.04 7.38 7.38 3kldB1 PHE 107 HZ 0.39 0.03 -0.19 -0.04 7.32 7.52 3kldB1 ASP 108 H 0.20 0.00 -0.33 -0.55 8.40 7.72 3kldB1 ASP 108 HA 0.12 0.08 0.69 -0.75 4.63 4.77 3kldB1 ASP 108 HB2 0.07 0.00 -0.09 -0.04 2.71 2.66 3kldB1 ASP 108 HB3 0.06 0.04 0.07 -0.04 2.70 2.83 3kldB1 ASN 109 H 0.08 0.30 -0.22 -0.55 8.53 8.15 3kldB1 ASN 109 HA 0.01 0.02 0.56 -0.75 4.76 4.59 3kldB1 ASN 109 HB2 -0.09 0.18 0.13 -0.04 2.88 3.06 3kldB1 ASN 109 HB3 -0.06 0.08 0.01 -0.04 2.79 2.78 3kldB1 ASN 109 HD21 -0.00 -0.04 0.07 -0.04 7.03 7.01 3kldB1 ASN 109 HD22 -0.07 0.10 0.14 -0.04 7.74 7.87 3kldB1 GLU 110 H -0.02 0.05 0.15 -0.55 8.60 8.23 3kldB1 GLU 110 HA -0.06 0.10 0.43 -0.75 4.29 4.00 3kldB1 GLU 110 HB2 -0.02 -0.07 0.14 -0.04 2.09 2.09 3kldB1 GLU 110 HB3 -0.04 0.11 -0.11 -0.04 1.99 1.91 3kldB1 GLU 110 HG2 -0.02 -0.00 -0.09 -0.04 2.34 2.19 3kldB1 GLU 110 HG3 -0.00 -0.02 -0.03 -0.04 2.34 2.25 3kldB1 SER 111 H -0.29 0.44 0.34 -0.55 8.46 8.40 3kldB1 SER 111 HA -0.15 -0.00 0.49 -0.75 4.49 4.07 3kldB1 SER 111 HB2 -0.36 -0.04 0.12 -0.04 3.95 3.63 3kldB1 SER 111 HB3 -1.18 0.07 0.18 -0.04 3.93 2.96 3kldB1 SER 112 H -0.05 0.01 0.17 -0.55 8.46 8.04 3kldB1 SER 112 HA -0.03 0.18 0.60 -0.75 4.49 4.49 3kldB1 SER 112 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 3kldB1 SER 112 HB3 -0.03 0.08 0.11 -0.04 3.93 4.04 3kldB1 ASN 113 H -0.02 0.15 0.17 -0.55 8.53 8.28 3kldB1 ASN 113 HA 0.03 0.25 0.43 -0.75 4.76 4.71 3kldB1 ASN 113 HB2 -0.15 0.05 0.13 -0.04 2.88 2.87 3kldB1 ASN 113 HB3 -0.05 0.01 0.13 -0.04 2.79 2.84 3kldB1 ASN 113 HD21 -0.08 -0.01 -0.00 -0.04 7.03 6.90 3kldB1 ASN 113 HD22 -0.10 0.02 0.01 -0.04 7.74 7.63 3kldB1 LYS 114 H 0.05 -0.08 -0.41 -0.55 8.42 7.42 3kldB1 LYS 114 HA 0.12 0.16 0.59 -0.75 4.32 4.44 3kldB1 LYS 114 HB2 0.12 -0.04 -0.05 -0.04 1.87 1.86 3kldB1 LYS 114 HB3 0.17 0.05 0.06 -0.04 1.79 2.03 3kldB1 LYS 114 HG2 0.02 0.05 -0.01 -0.04 1.46 1.47 3kldB1 LYS 114 HG3 0.00 -0.14 -0.02 -0.04 1.46 1.26 3kldB1 LYS 114 HD2 0.05 0.05 0.01 -0.04 1.69 1.75 3kldB1 LYS 114 HD3 0.01 -0.02 0.00 -0.04 1.68 1.64 3kldB1 LYS 114 HE2 0.02 -0.13 -0.01 -0.04 2.99 2.84 3kldB1 LYS 114 HE3 0.07 0.03 -0.04 -0.04 2.99 3.01 3kldB1 THR 115 H 0.19 0.24 -0.28 -0.55 8.28 7.89 3kldB1 THR 115 HA 0.30 0.15 0.55 -0.75 4.39 4.63 3kldB1 THR 115 HB 0.20 0.16 0.10 -0.04 4.32 4.73 3kldB1 THR 115 HG23 0.28 0.04 -0.16 -0.04 1.22 1.34 3kldB1 TRP 116 H 0.09 0.37 0.32 -0.55 7.97 8.20 3kldB1 TRP 116 HA 0.08 0.15 0.97 -0.75 4.62 5.07 3kldB1 TRP 116 HB2 -0.25 0.05 0.03 -0.04 3.23 3.02 3kldB1 TRP 116 HB3 -0.18 0.05 -0.23 -0.04 3.23 2.84 3kldB1 TRP 116 HD1 0.09 0.23 0.11 -0.04 7.22 7.61 3kldB1 TRP 116 HE1 0.03 -0.02 -0.01 -0.04 10.20 10.15 3kldB1 TRP 116 HE3 -0.13 0.11 -0.17 -0.04 7.59 7.36 3kldB1 TRP 116 HZ2 -0.01 -0.02 -0.03 -0.04 7.44 7.34 3kldB1 TRP 116 HZ3 -0.05 0.04 -0.10 -0.04 7.13 6.98 3kldB1 TRP 116 HH2 -0.02 -0.01 -0.06 -0.04 7.19 7.07 3kldB1 MET 117 H 0.22 0.78 0.41 -0.55 8.47 9.34 3kldB1 MET 117 HA -0.16 0.30 1.18 -0.75 4.52 5.09 3kldB1 MET 117 HB2 -0.01 -0.07 -0.15 -0.04 2.15 1.87 3kldB1 MET 117 HB3 0.03 0.04 0.01 -0.04 2.03 2.07 3kldB1 MET 117 HG2 -0.00 0.01 -0.44 -0.04 2.63 2.15 3kldB1 MET 117 HG3 -0.02 0.02 -0.17 -0.04 2.56 2.36 3kldB1 MET 117 HE3 -0.12 -0.01 -0.17 -0.04 2.10 1.75 3kldB1 LYS 118 H -0.10 0.65 0.43 -0.55 8.42 8.84 3kldB1 LYS 118 HA 0.14 0.32 1.14 -0.75 4.32 5.17 3kldB1 LYS 118 HB2 0.02 -0.02 -0.11 -0.04 1.87 1.72 3kldB1 LYS 118 HB3 -0.11 -0.10 0.07 -0.04 1.79 1.61 3kldB1 LYS 118 HG2 0.11 -0.05 -0.53 -0.04 1.46 0.95 3kldB1 LYS 118 HG3 0.19 0.18 -0.09 -0.04 1.46 1.71 3kldB1 LYS 118 HD2 0.37 -0.02 -0.07 -0.04 1.69 1.92 3kldB1 LYS 118 HD3 0.09 -0.07 -0.09 -0.04 1.68 1.57 3kldB1 LYS 118 HE2 0.13 -0.05 -0.03 -0.04 2.99 3.01 3kldB1 LYS 118 HE3 0.12 0.01 -0.05 -0.04 2.99 3.03 3kldB1 ASN 119 H 0.11 0.75 0.25 -0.55 8.53 9.10 3kldB1 ASN 119 HA 0.13 0.11 1.02 -0.75 4.76 5.27 3kldB1 ASN 119 HB2 0.11 0.23 0.14 -0.04 2.88 3.31 3kldB1 ASN 119 HB3 0.15 0.01 0.27 -0.04 2.79 3.18 3kldB1 ASN 119 HD21 0.20 0.40 -0.04 -0.04 7.03 7.55 3kldB1 ASN 119 HD22 0.14 0.35 -0.35 -0.04 7.74 7.84 3kldB1 THR 120 H 0.13 0.62 0.35 -0.55 8.28 8.83 3kldB1 THR 120 HA 0.16 0.16 0.50 -0.75 4.39 4.46 3kldB1 THR 120 HB 0.07 0.05 0.17 -0.04 4.32 4.56 3kldB1 THR 120 HG23 0.05 0.03 -0.03 -0.04 1.22 1.23 3kldB1 GLY 121 H 0.10 0.19 -0.21 -0.55 8.43 7.97 3kldB1 GLY 121 HA2 -0.24 0.02 0.45 -0.51 4.01 3.73 3kldB1 GLY 121 HA3 -0.65 0.18 0.81 -0.51 4.01 3.84 3kldB1 LYS 122 H -0.02 -0.01 -0.43 -0.55 8.42 7.41 3kldB1 LYS 122 HA -0.00 0.21 0.91 -0.75 4.32 4.68 3kldB1 LYS 122 HB2 0.09 -0.06 0.00 -0.04 1.87 1.86 3kldB1 LYS 122 HB3 0.30 0.03 0.01 -0.04 1.79 2.09 3kldB1 LYS 122 HG2 -0.30 0.03 -0.05 -0.04 1.46 1.09 3kldB1 LYS 122 HG3 -0.87 0.02 -0.03 -0.04 1.46 0.54 3kldB1 LYS 122 HD2 -0.39 0.06 -0.01 -0.04 1.69 1.31 3kldB1 LYS 122 HD3 -0.45 -0.07 -0.44 -0.04 1.68 0.68 3kldB1 LYS 122 HE2 -1.81 -0.09 0.02 -0.04 2.99 1.08 3kldB1 LYS 122 HE3 -0.82 -0.03 0.13 -0.04 2.99 2.23 3kldB1 THR 123 H 0.10 0.02 0.17 -0.55 8.28 8.02 3kldB1 THR 123 HA 0.06 0.22 0.56 -0.75 4.39 4.48 3kldB1 THR 123 HB 0.04 0.19 -0.11 -0.04 4.32 4.40 3kldB1 THR 123 HG23 0.12 -0.04 -0.25 -0.04 1.22 1.00 3kldB1 VAL 124 H 0.57 0.22 0.24 -0.55 8.24 8.72 3kldB1 VAL 124 HA 0.17 0.24 1.12 -0.75 4.13 4.91 3kldB1 VAL 124 HB 0.21 -0.06 0.14 -0.04 2.12 2.36 3kldB1 VAL 124 HG13 0.01 -0.00 -0.23 -0.04 0.97 0.71 3kldB1 VAL 124 HG23 0.11 0.02 -0.04 -0.04 0.95 1.00 3kldB1 ALA 125 H 0.05 0.77 0.39 -0.55 8.40 9.07 3kldB1 ALA 125 HA 0.07 0.36 1.19 -0.75 4.34 5.20 3kldB1 ALA 125 HB3 -0.06 -0.02 0.02 -0.04 1.41 1.31 3kldB1 ILE 126 H -0.04 0.69 0.40 -0.55 8.25 8.76 3kldB1 ILE 126 HA -0.17 0.32 1.18 -0.75 4.18 4.76 3kldB1 ILE 126 HB -0.04 -0.11 0.18 -0.04 1.89 1.88 3kldB1 ILE 126 HG12 -0.01 0.06 -0.17 -0.04 1.49 1.32 3kldB1 ILE 126 HG13 0.15 -0.00 -0.29 -0.04 1.21 1.03 3kldB1 ILE 126 HG23 0.02 -0.00 -0.22 -0.04 0.93 0.69 3kldB1 ILE 126 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.68 3kldB1 LEU 127 H -0.60 0.62 0.28 -0.55 8.37 8.11 3kldB1 LEU 127 HA -0.28 0.11 0.84 -0.75 4.35 4.26 3kldB1 LEU 127 HB2 -1.49 -0.03 0.23 -0.04 1.64 0.31 3kldB1 LEU 127 HB3 -0.32 0.04 0.04 -0.04 1.64 1.36 3kldB1 LEU 127 HG -0.76 -0.01 -0.01 -0.04 1.64 0.82 3kldB1 LEU 127 HD13 -0.28 -0.00 -0.06 -0.04 0.93 0.55 3kldB1 LEU 127 HD23 -1.54 -0.02 -0.11 -0.04 0.89 -0.82 3kldB1 LEU 128 H -0.11 0.49 0.30 -0.55 8.37 8.50 3kldB1 LEU 128 HA 0.06 -0.05 0.37 -0.75 4.35 3.98 3kldB1 LEU 128 HB2 -0.04 0.17 -0.07 -0.04 1.64 1.67 3kldB1 LEU 128 HB3 0.12 -0.09 -0.03 -0.04 1.64 1.60 3kldB1 LEU 128 HG -0.11 0.08 -0.13 -0.04 1.64 1.44 3kldB1 LEU 128 HD13 -0.31 -0.02 -0.26 -0.04 0.93 0.30 3kldB1 LEU 128 HD23 0.03 -0.02 -0.14 -0.04 0.89 0.73 3kldB1 LYS 129 H 0.10 -0.05 0.23 -0.55 8.42 8.15 3kldB1 LYS 129 HA 0.08 0.29 0.89 -0.75 4.32 4.83 3kldB1 LYS 129 HB2 0.13 -0.14 -0.07 -0.04 1.87 1.74 3kldB1 LYS 129 HB3 0.11 -0.04 0.04 -0.04 1.79 1.86 3kldB1 LYS 129 HG2 0.26 0.10 -0.23 -0.04 1.46 1.55 3kldB1 LYS 129 HG3 0.29 0.09 -0.28 -0.04 1.46 1.52 3kldB1 LYS 129 HD2 0.17 -0.08 -0.01 -0.04 1.69 1.73 3kldB1 LYS 129 HD3 0.15 0.20 -0.14 -0.04 1.68 1.84 3kldB1 LYS 129 HE2 0.47 0.05 -0.12 -0.04 2.99 3.35 3kldB1 LYS 129 HE3 0.45 0.00 -0.04 -0.04 2.99 3.36 3kldB1 ASP 130 H 0.05 -0.06 0.09 -0.55 8.40 7.94 3kldB1 ASP 130 HA -0.11 0.20 0.88 -0.75 4.63 4.84 3kldB1 ASP 130 HB2 -0.49 0.00 -0.06 -0.04 2.71 2.12 3kldB1 ASP 130 HB3 -0.46 0.03 0.07 -0.04 2.70 2.30 3kldB1 ASP 131 H -0.27 0.12 0.12 -0.55 8.40 7.83 3kldB1 ASP 131 HA -0.35 0.18 0.68 -0.75 4.63 4.38 3kldB1 ASP 131 HB2 -0.03 -0.05 0.18 -0.04 2.71 2.77 3kldB1 ASP 131 HB3 0.16 0.01 -0.02 -0.04 2.70 2.81 3kldB1 TYR 132 H -0.37 0.31 0.24 -0.55 8.29 7.92 3kldB1 TYR 132 HA -0.08 0.25 0.98 -0.75 4.56 4.95 3kldB1 TYR 132 HB2 -0.36 -0.06 0.09 -0.04 3.06 2.69 3kldB1 TYR 132 HB3 -0.66 -0.01 -0.03 -0.04 2.98 2.23 3kldB1 TYR 132 HD2 -0.40 0.01 -0.29 -0.04 7.15 6.43 3kldB1 TYR 132 HE2 -0.20 -0.01 -0.08 -0.04 6.85 6.52 3kldB1 PHE 133 H 0.48 0.62 0.40 -0.55 8.34 9.30 3kldB1 PHE 133 HA 0.29 0.44 1.28 -0.75 4.62 5.87 3kldB1 PHE 133 HB2 0.12 -0.09 0.03 -0.04 3.15 3.17 3kldB1 PHE 133 HB3 0.10 0.02 -0.02 -0.04 3.06 3.11 3kldB1 PHE 133 HD2 0.04 0.04 -0.26 -0.04 7.28 7.06 3kldB1 PHE 133 HE2 -0.04 0.00 -0.11 -0.04 7.38 7.19 3kldB1 PHE 133 HZ -0.02 0.02 -0.07 -0.04 7.32 7.21 3kldB1 VAL 134 H 0.30 0.67 0.44 -0.55 8.24 9.10 3kldB1 VAL 134 HA 0.05 0.30 1.03 -0.75 4.13 4.75 3kldB1 VAL 134 HB -0.05 -0.06 -0.14 -0.04 2.12 1.83 3kldB1 VAL 134 HG13 -0.50 0.01 -0.12 -0.04 0.97 0.32 3kldB1 VAL 134 HG23 -0.23 0.02 -0.08 -0.04 0.95 0.63 3kldB1 SER 135 H -0.03 0.54 0.34 -0.55 8.46 8.77 3kldB1 SER 135 HA 0.01 0.27 0.59 -0.75 4.49 4.61 3kldB1 SER 135 HB2 0.00 -0.03 0.08 -0.04 3.95 3.96 3kldB1 SER 135 HB3 0.03 -0.02 -0.12 -0.04 3.93 3.78 3kldB1 GLY 136 H -0.04 0.18 0.13 -0.55 8.43 8.16 3kldB1 GLY 136 HA2 -0.06 -0.06 0.27 -0.51 4.01 3.65 3kldB1 GLY 136 HA3 -0.07 0.38 0.58 -0.51 4.01 4.40 3kldB1 ALA 137 H -0.11 0.55 -0.10 -0.55 8.40 8.18 3kldB1 ALA 137 HA -0.31 0.11 0.25 -0.75 4.34 3.64 3kldB1 ALA 137 HB3 -0.36 0.03 -0.10 -0.04 1.41 0.93 3kldB1 GLY 138 H -0.32 -0.05 -0.33 -0.55 8.43 7.19 3kldB1 GLY 138 HA2 -0.17 -0.05 0.24 -0.51 4.01 3.52 3kldB1 GLY 138 HA3 -0.34 0.12 0.42 -0.51 4.01 3.70 3kldB1 LEU 139 H -0.19 0.52 -0.50 -0.55 8.37 7.65 3kldB1 LEU 139 HA -0.10 0.09 0.38 -0.75 4.35 3.96 3kldB1 LEU 139 HB2 -0.08 -0.02 -0.02 -0.04 1.64 1.48 3kldB1 LEU 139 HB3 -0.02 0.02 -0.23 -0.04 1.64 1.37 3kldB1 LEU 139 HG -0.29 0.09 -0.14 -0.04 1.64 1.26 3kldB1 LEU 139 HD13 -0.35 -0.04 -0.25 -0.04 0.93 0.26 3kldB1 LEU 139 HD23 -0.60 -0.01 -0.14 -0.04 0.89 0.11 3kldB1 PRO 140 HA 0.06 0.03 0.51 -0.51 4.44 4.53 3kldB1 PRO 140 HB2 0.14 -0.03 0.19 -0.04 2.28 2.54 3kldB1 PRO 140 HB3 0.07 0.01 0.09 -0.04 2.02 2.15 3kldB1 PRO 140 HG2 0.15 0.01 0.07 -0.04 2.03 2.22 3kldB1 PRO 140 HG3 0.07 0.09 0.07 -0.04 2.03 2.22 3kldB1 PRO 140 HD2 0.23 0.06 0.03 -0.04 3.68 3.96 3kldB1 PRO 140 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 3kldB1 GLY 141 H 0.05 0.22 0.18 -0.55 8.43 8.33 3kldB1 GLY 141 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.78 3kldB1 GLY 141 HA3 -0.03 0.09 0.64 -0.51 4.01 4.20 3kldB1 ARG 142 H -0.09 0.08 0.19 -0.55 8.46 8.09 3kldB1 ARG 142 HA 0.10 0.26 0.69 -0.75 4.34 4.63 3kldB1 ARG 142 HB2 -0.04 -0.03 -0.00 -0.04 1.90 1.79 3kldB1 ARG 142 HB3 -0.08 -0.08 0.12 -0.04 1.80 1.72 3kldB1 ARG 142 HG2 0.18 -0.01 -0.33 -0.04 1.67 1.47 3kldB1 ARG 142 HG3 0.14 0.05 -0.05 -0.04 1.67 1.76 3kldB1 ARG 142 HD2 -0.62 -0.01 -0.11 -0.04 3.22 2.43 3kldB1 ARG 142 HD3 -0.21 -0.01 -0.08 -0.04 3.22 2.88 3kldB1 PHE 143 H 0.28 0.68 0.37 -0.55 8.34 9.12 3kldB1 PHE 143 HA 0.10 0.24 0.91 -0.75 4.62 5.10 3kldB1 PHE 143 HB2 -0.12 0.04 0.00 -0.04 3.15 3.03 3kldB1 PHE 143 HB3 0.14 -0.06 -0.13 -0.04 3.06 2.97 3kldB1 PHE 143 HD2 0.08 -0.03 -0.55 -0.04 7.28 6.74 3kldB1 PHE 143 HE2 0.07 0.11 -0.35 -0.04 7.38 7.17 3kldB1 PHE 143 HZ 0.06 0.03 -0.17 -0.04 7.32 7.20 3kldB1 LYS 144 H 0.04 0.75 0.41 -0.55 8.42 9.06 3kldB1 LYS 144 HA -0.10 0.35 1.11 -0.75 4.32 4.92 3kldB1 LYS 144 HB2 -0.02 -0.07 0.05 -0.04 1.87 1.79 3kldB1 LYS 144 HB3 -0.49 0.02 0.19 -0.04 1.79 1.47 3kldB1 LYS 144 HG2 -0.23 0.19 -0.19 -0.04 1.46 1.19 3kldB1 LYS 144 HG3 -0.69 -0.08 0.09 -0.04 1.46 0.73 3kldB1 LYS 144 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.54 3kldB1 LYS 144 HD3 -0.11 -0.02 -0.06 -0.04 1.68 1.45 3kldB1 LYS 144 HE2 -0.05 -0.08 -0.03 -0.04 2.99 2.79 3kldB1 LYS 144 HE3 0.09 -0.00 -0.03 -0.04 2.99 3.01 3kldB1 ALA 145 H -0.09 0.51 0.33 -0.55 8.40 8.60 3kldB1 ALA 145 HA -0.59 0.15 0.58 -0.75 4.34 3.72 3kldB1 ALA 145 HB3 -0.43 -0.02 0.00 -0.04 1.41 0.92 3kldB1 GLU 146 H -0.32 0.74 0.52 -0.55 8.60 8.98 3kldB1 GLU 146 HA -0.05 0.19 0.94 -0.75 4.29 4.62 3kldB1 GLU 146 HB2 -0.03 -0.06 0.03 -0.04 2.09 1.99 3kldB1 GLU 146 HB3 -0.70 0.06 0.13 -0.04 1.99 1.44 3kldB1 GLU 146 HG2 -0.79 -0.05 -0.05 -0.04 2.34 1.40 3kldB1 GLU 146 HG3 -0.35 0.04 -0.30 -0.04 2.34 1.69 3kldB1 LYS 147 H -0.29 0.25 0.41 -0.55 8.42 8.23 3kldB1 LYS 147 HA -0.17 0.22 0.91 -0.75 4.32 4.52 3kldB1 LYS 147 HB2 -0.16 0.06 0.10 -0.04 1.87 1.83 3kldB1 LYS 147 HB3 -0.22 0.05 -0.14 -0.04 1.79 1.43 3kldB1 LYS 147 HG2 -0.38 -0.11 -0.03 -0.04 1.46 0.91 3kldB1 LYS 147 HG3 -0.03 -0.00 -0.23 -0.04 1.46 1.16 3kldB1 LYS 147 HD2 -0.15 0.03 -0.12 -0.04 1.69 1.41 3kldB1 LYS 147 HD3 -0.21 0.01 -0.11 -0.04 1.68 1.33 3kldB1 LYS 147 HE2 -0.32 -0.03 -0.09 -0.04 2.99 2.51 3kldB1 LYS 147 HE3 -0.55 -0.02 -0.10 -0.04 2.99 2.27 3kldB1 VAL 148 H -0.12 0.49 0.45 -0.55 8.24 8.51 3kldB1 VAL 148 HA -0.14 0.33 1.21 -0.75 4.13 4.77 3kldB1 VAL 148 HB -0.11 -0.09 0.11 -0.04 2.12 1.99 3kldB1 VAL 148 HG13 -0.45 0.03 -0.05 -0.04 0.97 0.45 3kldB1 VAL 148 HG23 -0.14 -0.00 -0.08 -0.04 0.95 0.69 3kldB1 GLU 149 H -0.18 0.65 0.47 -0.55 8.60 8.99 3kldB1 GLU 149 HA 0.02 0.33 1.07 -0.75 4.29 4.96 3kldB1 GLU 149 HB2 0.28 -0.03 0.01 -0.04 2.09 2.31 3kldB1 GLU 149 HB3 0.06 0.05 0.08 -0.04 1.99 2.14 3kldB1 GLU 149 HG2 0.05 0.04 -0.07 -0.04 2.34 2.32 3kldB1 GLU 149 HG3 0.09 -0.12 -0.49 -0.04 2.34 1.78 3kldB1 PHE 150 H 0.21 0.21 0.32 -0.55 8.34 8.53 3kldB1 PHE 150 HA -0.00 0.30 1.24 -0.75 4.62 5.40 3kldB1 PHE 150 HB2 0.54 -0.05 0.09 -0.04 3.15 3.69 3kldB1 PHE 150 HB3 0.22 0.01 -0.03 -0.04 3.06 3.22 3kldB1 PHE 150 HD2 -0.02 0.14 -0.07 -0.04 7.28 7.29 3kldB1 PHE 150 HE2 0.09 -0.01 -0.15 -0.04 7.38 7.27 3kldB1 PHE 150 HZ 0.03 -0.03 -0.13 -0.04 7.32 7.15 3kldB1 HIS 151 H 0.21 0.39 0.36 -0.55 8.41 8.83 3kldB1 HIS 151 HA -0.10 0.19 0.94 -0.75 4.63 4.91 3kldB1 HIS 151 HB2 0.09 -0.20 0.19 -0.04 3.26 3.30 3kldB1 HIS 151 HB3 0.08 0.18 0.04 -0.04 3.20 3.45 3kldB1 HIS 151 HD2 0.12 0.00 -0.11 -0.04 6.97 6.93 3kldB1 HIS 151 HE1 0.30 -0.02 -0.07 -0.04 7.75 7.92 3kldB1 TRP 152 H -0.21 0.21 0.20 -0.55 7.97 7.62 3kldB1 TRP 152 HA 0.01 0.28 0.95 -0.75 4.62 5.11 3kldB1 TRP 152 HB2 -0.06 -0.12 0.05 -0.04 3.23 3.06 3kldB1 TRP 152 HB3 -0.35 -0.02 -0.23 -0.04 3.23 2.58 3kldB1 TRP 152 HD1 0.28 0.11 -0.24 -0.04 7.22 7.32 3kldB1 TRP 152 HE1 0.13 0.57 0.05 -0.04 10.20 10.92 3kldB1 TRP 152 HE3 -0.03 -0.13 -0.46 -0.04 7.59 6.93 3kldB1 TRP 152 HZ2 0.09 0.09 -0.09 -0.04 7.44 7.48 3kldB1 TRP 152 HZ3 0.22 -0.12 -0.00 -0.04 7.13 7.18 3kldB1 TRP 152 HH2 0.11 -0.12 -0.11 -0.04 7.19 7.03 3kldB1 GLY 153 H 0.51 0.14 0.03 -0.55 8.43 8.57 3kldB1 GLY 153 HA2 0.38 0.22 0.58 -0.51 4.01 4.68 3kldB1 GLY 153 HA3 0.29 0.01 0.12 -0.51 4.01 3.92 3kldB1 HIS 154 H -0.09 -0.02 0.15 -0.55 8.41 7.90 3kldB1 HIS 154 HA 0.09 0.31 1.00 -0.75 4.63 5.28 3kldB1 HIS 154 HB2 -0.07 0.05 0.03 -0.04 3.26 3.23 3kldB1 HIS 154 HB3 0.02 0.03 -0.15 -0.04 3.20 3.06 3kldB1 HIS 154 HD2 -0.13 0.00 -0.19 -0.04 6.97 6.61 3kldB1 HIS 154 HE1 -0.00 -0.00 0.02 -0.04 7.75 7.72 3kldB1 SER 155 H -0.91 0.14 0.24 -0.55 8.46 7.39 3kldB1 SER 155 HA -1.18 0.14 0.55 -0.75 4.49 3.25 3kldB1 SER 155 HB2 -0.25 0.01 0.09 -0.04 3.95 3.75 3kldB1 SER 155 HB3 -0.23 0.14 -0.31 -0.04 3.93 3.49 3kldB1 ASN 156 H -0.12 0.20 0.12 -0.55 8.53 8.19 3kldB1 ASN 156 HA 0.03 0.03 0.35 -0.75 4.76 4.42 3kldB1 ASN 156 HB2 -0.15 0.06 -0.46 -0.04 2.88 2.30 3kldB1 ASN 156 HB3 -0.07 0.05 0.13 -0.04 2.79 2.86 3kldB1 ASN 156 HD21 -0.08 0.02 -0.01 -0.04 7.03 6.92 3kldB1 ASN 156 HD22 -0.07 0.03 -0.03 -0.04 7.74 7.62 3kldB1 GLY 157 H 0.37 0.02 -0.32 -0.55 8.43 7.95 3kldB1 GLY 157 HA2 0.27 0.00 0.28 -0.51 4.01 4.05 3kldB1 GLY 157 HA3 0.27 0.01 0.32 -0.51 4.01 4.10 3kldB1 SER 158 H -0.07 0.39 -0.13 -0.55 8.46 8.11 3kldB1 SER 158 HA 0.00 0.08 0.44 -0.75 4.49 4.26 3kldB1 SER 158 HB2 0.05 0.02 0.15 -0.04 3.95 4.13 3kldB1 SER 158 HB3 -0.33 0.10 0.16 -0.04 3.93 3.81 3kldB1 ALA 159 H 0.02 0.08 0.11 -0.55 8.40 8.06 3kldB1 ALA 159 HA -0.07 0.02 0.19 -0.75 4.34 3.73 3kldB1 ALA 159 HB3 -0.14 0.01 0.03 -0.04 1.41 1.28 3kldB1 GLY 160 H -0.05 0.54 0.28 -0.55 8.43 8.65 3kldB1 GLY 160 HA2 -0.00 0.17 0.45 -0.51 4.01 4.12 3kldB1 GLY 160 HA3 0.12 0.09 0.09 -0.51 4.01 3.80 3kldB1 SER 161 H -0.10 0.01 0.12 -0.55 8.46 7.94 3kldB1 SER 161 HA 0.10 0.05 0.32 -0.75 4.49 4.20 3kldB1 SER 161 HB2 0.37 0.01 0.06 -0.04 3.95 4.34 3kldB1 SER 161 HB3 0.32 0.01 -0.04 -0.04 3.93 4.18 3kldB1 GLU 162 H 0.06 -0.01 0.13 -0.55 8.60 8.23 3kldB1 GLU 162 HA -0.10 0.27 0.72 -0.75 4.29 4.42 3kldB1 GLU 162 HB2 -0.19 -0.13 0.13 -0.04 2.09 1.85 3kldB1 GLU 162 HB3 -0.27 0.08 0.03 -0.04 1.99 1.79 3kldB1 GLU 162 HG2 -0.12 0.07 -0.06 -0.04 2.34 2.19 3kldB1 GLU 162 HG3 -0.39 -0.02 0.02 -0.04 2.34 1.90 3kldB1 HIS 163 H 0.14 -0.04 0.08 -0.55 8.41 8.05 3kldB1 HIS 163 HA -0.06 0.21 0.56 -0.75 4.63 4.59 3kldB1 HIS 163 HB2 0.21 -0.06 -0.00 -0.04 3.26 3.38 3kldB1 HIS 163 HB3 0.08 0.09 0.07 -0.04 3.20 3.40 3kldB1 HIS 163 HD2 -0.24 0.06 0.04 -0.04 6.97 6.78 3kldB1 HIS 163 HE1 -2.06 0.04 -0.10 -0.04 7.75 5.59 3kldB1 SER 164 H 0.05 0.40 0.30 -0.55 8.46 8.67 3kldB1 SER 164 HA -0.07 0.30 0.48 -0.75 4.49 4.45 3kldB1 SER 164 HB2 -0.11 -0.07 -0.55 -0.04 3.95 3.17 3kldB1 SER 164 HB3 -0.09 0.11 -0.39 -0.04 3.93 3.52 3kldB1 VAL 165 H -0.07 0.59 0.18 -0.55 8.24 8.39 3kldB1 VAL 165 HA -0.09 0.19 1.11 -0.75 4.13 4.59 3kldB1 VAL 165 HB 0.09 0.06 0.15 -0.04 2.12 2.38 3kldB1 VAL 165 HG13 0.05 0.01 -0.06 -0.04 0.97 0.92 3kldB1 VAL 165 HG23 0.17 0.02 -0.15 -0.04 0.95 0.94 3kldB1 ASN 166 H -0.11 0.73 0.22 -0.55 8.53 8.83 3kldB1 ASN 166 HA -0.06 -0.02 0.31 -0.75 4.76 4.24 3kldB1 ASN 166 HB2 -0.01 0.19 -0.02 -0.04 2.88 3.00 3kldB1 ASN 166 HB3 -0.02 0.02 0.27 -0.04 2.79 3.02 3kldB1 ASN 166 HD21 0.05 -0.05 0.05 -0.04 7.03 7.05 3kldB1 ASN 166 HD22 0.03 0.09 0.00 -0.04 7.74 7.83 3kldB1 GLY 167 H -0.08 0.02 -0.44 -0.55 8.43 7.39 3kldB1 GLY 167 HA2 -0.08 -0.00 0.15 -0.51 4.01 3.57 3kldB1 GLY 167 HA3 -0.07 0.13 0.39 -0.51 4.01 3.95 3kldB1 ARG 168 H -0.11 0.54 -0.60 -0.55 8.46 7.73 3kldB1 ARG 168 HA -0.23 0.13 0.75 -0.75 4.34 4.23 3kldB1 ARG 168 HB2 -0.18 -0.00 0.06 -0.04 1.90 1.73 3kldB1 ARG 168 HB3 -0.18 0.05 0.21 -0.04 1.80 1.84 3kldB1 ARG 168 HG2 -1.19 0.03 -0.33 -0.04 1.67 0.14 3kldB1 ARG 168 HG3 -0.50 0.01 0.05 -0.04 1.67 1.19 3kldB1 ARG 168 HD2 -0.20 -0.04 0.02 -0.04 3.22 2.97 3kldB1 ARG 168 HD3 -0.22 -0.02 -0.00 -0.04 3.22 2.93 3kldB1 ARG 169 H -0.28 0.16 0.20 -0.55 8.46 7.98 3kldB1 ARG 169 HA -0.20 0.22 0.81 -0.75 4.34 4.42 3kldB1 ARG 169 HB2 -0.19 -0.03 0.06 -0.04 1.90 1.70 3kldB1 ARG 169 HB3 -0.18 -0.09 0.08 -0.04 1.80 1.58 3kldB1 ARG 169 HG2 -0.13 0.14 -0.25 -0.04 1.67 1.38 3kldB1 ARG 169 HG3 -0.15 -0.03 -0.24 -0.04 1.67 1.21 3kldB1 ARG 169 HD2 -0.14 0.00 -0.16 -0.04 3.22 2.88 3kldB1 ARG 169 HD3 -0.15 -0.06 -0.08 -0.04 3.22 2.89 3kldB1 PHE 170 H 0.02 0.13 0.21 -0.55 8.34 8.14 3kldB1 PHE 170 HA -0.05 0.22 0.89 -0.75 4.62 4.92 3kldB1 PHE 170 HB2 0.05 -0.03 0.08 -0.04 3.15 3.22 3kldB1 PHE 170 HB3 0.08 0.31 0.24 -0.04 3.06 3.65 3kldB1 PHE 170 HD2 -0.45 -0.00 -0.08 -0.04 7.28 6.70 3kldB1 PHE 170 HE2 -0.40 -0.04 -0.05 -0.04 7.38 6.86 3kldB1 PHE 170 HZ -0.14 -0.00 -0.02 -0.04 7.32 7.11 3kldB1 PRO 171 HA 0.10 0.40 0.40 -0.51 4.44 4.83 3kldB1 PRO 171 HB2 0.10 -0.05 -0.07 -0.04 2.28 2.21 3kldB1 PRO 171 HB3 0.11 0.04 0.12 -0.04 2.02 2.25 3kldB1 PRO 171 HG2 0.18 0.11 -0.02 -0.04 2.03 2.26 3kldB1 PRO 171 HG3 0.08 -0.13 0.09 -0.04 2.03 2.02 3kldB1 PRO 171 HD2 0.28 0.24 0.43 -0.04 3.68 4.59 3kldB1 PRO 171 HD3 0.06 0.16 0.22 -0.04 3.65 4.04 3kldB1 VAL 172 H 0.17 0.26 -0.06 -0.55 8.24 8.06 3kldB1 VAL 172 HA 0.03 0.46 0.81 -0.75 4.13 4.68 3kldB1 VAL 172 HB -0.15 -0.11 -0.01 -0.04 2.12 1.80 3kldB1 VAL 172 HG13 -0.45 0.02 -0.15 -0.04 0.97 0.34 3kldB1 VAL 172 HG23 -0.32 -0.03 -0.26 -0.04 0.95 0.30 3kldB1 GLU 173 H 0.09 0.62 0.22 -0.55 8.60 8.99 3kldB1 GLU 173 HA -0.04 0.25 0.79 -0.75 4.29 4.54 3kldB1 GLU 173 HB2 0.22 -0.07 0.12 -0.04 2.09 2.32 3kldB1 GLU 173 HB3 0.18 0.04 0.20 -0.04 1.99 2.37 3kldB1 GLU 173 HG2 0.11 0.04 -0.32 -0.04 2.34 2.13 3kldB1 GLU 173 HG3 -0.10 0.10 -0.05 -0.04 2.34 2.25 3kldB1 MET 174 H -0.26 0.76 0.31 -0.55 8.47 8.73 3kldB1 MET 174 HA -0.37 0.27 1.11 -0.75 4.52 4.78 3kldB1 MET 174 HB2 -0.39 -0.06 0.02 -0.04 2.15 1.67 3kldB1 MET 174 HB3 -0.13 0.02 0.13 -0.04 2.03 2.01 3kldB1 MET 174 HG2 -0.29 -0.00 -0.24 -0.04 2.63 2.05 3kldB1 MET 174 HG3 -1.11 0.03 0.00 -0.04 2.56 1.45 3kldB1 MET 174 HE3 0.12 0.01 -0.14 -0.04 2.10 2.04 3kldB1 GLN 175 H -0.24 0.72 0.43 -0.55 8.47 8.84 3kldB1 GLN 175 HA -0.07 0.46 1.19 -0.75 4.36 5.19 3kldB1 GLN 175 HB2 0.13 -0.03 0.09 -0.04 2.15 2.29 3kldB1 GLN 175 HB3 -0.48 -0.01 -0.04 -0.04 2.02 1.45 3kldB1 GLN 175 HG2 0.48 0.01 -0.08 -0.04 2.40 2.77 3kldB1 GLN 175 HG3 0.18 -0.05 -0.38 -0.04 2.39 2.10 3kldB1 GLN 175 HE21 0.04 0.04 -0.06 -0.04 6.97 6.94 3kldB1 GLN 175 HE22 0.17 -0.08 -0.08 -0.04 7.69 7.65 3kldB1 ILE 176 H -0.16 0.50 0.36 -0.55 8.25 8.41 3kldB1 ILE 176 HA -0.26 0.29 1.22 -0.75 4.18 4.67 3kldB1 ILE 176 HB 0.10 -0.09 0.09 -0.04 1.89 1.95 3kldB1 ILE 176 HG12 -0.13 0.04 -0.13 -0.04 1.49 1.23 3kldB1 ILE 176 HG13 -0.02 0.02 -0.18 -0.04 1.21 0.98 3kldB1 ILE 176 HG23 -0.58 0.01 -0.09 -0.04 0.93 0.22 3kldB1 ILE 176 HD13 0.13 -0.00 -0.12 -0.04 0.88 0.85 3kldB1 PHE 177 H -0.18 0.59 0.38 -0.55 8.34 8.58 3kldB1 PHE 177 HA -0.01 0.34 1.00 -0.75 4.62 5.19 3kldB1 PHE 177 HB2 -0.40 -0.10 0.15 -0.04 3.15 2.76 3kldB1 PHE 177 HB3 -0.09 0.06 0.03 -0.04 3.06 3.02 3kldB1 PHE 177 HD2 -0.06 0.06 -0.11 -0.04 7.28 7.13 3kldB1 PHE 177 HE2 0.02 -0.00 -0.12 -0.04 7.38 7.24 3kldB1 PHE 177 HZ 0.26 0.00 -0.10 -0.04 7.32 7.44 3kldB1 PHE 178 H 0.44 0.80 0.40 -0.55 8.34 9.43 3kldB1 PHE 178 HA 0.19 0.28 1.02 -0.75 4.62 5.36 3kldB1 PHE 178 HB2 0.14 -0.10 -0.04 -0.04 3.15 3.10 3kldB1 PHE 178 HB3 0.31 -0.04 -0.18 -0.04 3.06 3.10 3kldB1 PHE 178 HD2 0.01 0.09 -0.53 -0.04 7.28 6.81 3kldB1 PHE 178 HE2 0.12 -0.03 -0.21 -0.04 7.38 7.22 3kldB1 PHE 178 HZ 0.23 -0.01 -0.18 -0.04 7.32 7.32 3kldB1 TYR 179 H 0.33 0.60 0.39 -0.55 8.29 9.05 3kldB1 TYR 179 HA 0.49 0.20 0.73 -0.75 4.56 5.23 3kldB1 TYR 179 HB2 0.25 0.04 0.06 -0.04 3.06 3.37 3kldB1 TYR 179 HB3 0.47 0.03 -0.06 -0.04 2.98 3.38 3kldB1 TYR 179 HD2 0.29 0.09 -0.28 -0.04 7.15 7.21 3kldB1 TYR 179 HE2 0.12 0.19 -0.24 -0.04 6.85 6.88 3kldB1 ASN 180 H 0.18 0.25 0.16 -0.55 8.53 8.57 3kldB1 ASN 180 HA -0.50 0.35 0.98 -0.75 4.76 4.83 3kldB1 ASN 180 HB2 -0.85 0.13 0.14 -0.04 2.88 2.26 3kldB1 ASN 180 HB3 -0.18 -0.07 0.24 -0.04 2.79 2.74 3kldB1 ASN 180 HD21 -0.22 -0.22 0.16 -0.04 7.03 6.71 3kldB1 ASN 180 HD22 -0.41 0.25 0.10 -0.04 7.74 7.63 3kldB1 PRO 181 HA 0.11 0.25 0.23 -0.51 4.44 4.51 3kldB1 PRO 181 HB2 0.05 0.02 -0.10 -0.04 2.28 2.21 3kldB1 PRO 181 HB3 -0.06 0.04 0.04 -0.04 2.02 2.00 3kldB1 PRO 181 HG2 0.20 0.00 -0.03 -0.04 2.03 2.17 3kldB1 PRO 181 HG3 -0.03 0.04 0.08 -0.04 2.03 2.07 3kldB1 PRO 181 HD2 -0.11 -0.02 0.17 -0.04 3.68 3.68 3kldB1 PRO 181 HD3 -0.18 0.27 0.38 -0.04 3.65 4.08 3kldB1 ASP 182 H -0.13 0.05 -0.22 -0.55 8.40 7.57 3kldB1 ASP 182 HA -0.06 0.16 0.58 -0.75 4.63 4.56 3kldB1 ASP 182 HB2 -0.09 -0.01 0.04 -0.04 2.71 2.61 3kldB1 ASP 182 HB3 -0.14 -0.05 0.10 -0.04 2.70 2.57 3kldB1 ASP 183 H -0.31 0.03 -0.13 -0.55 8.40 7.44 3kldB1 ASP 183 HA -0.41 0.08 0.47 -0.75 4.63 4.02 3kldB1 ASP 183 HB2 -1.15 0.04 0.11 -0.04 2.71 1.66 3kldB1 ASP 183 HB3 -1.73 0.01 0.04 -0.04 2.70 0.98 3kldB1 PHE 184 H -0.09 0.35 -0.28 -0.55 8.34 7.77 3kldB1 PHE 184 HA 0.05 0.14 0.83 -0.75 4.62 4.89 3kldB1 PHE 184 HB2 0.16 0.01 -0.06 -0.04 3.15 3.22 3kldB1 PHE 184 HB3 0.03 -0.11 0.05 -0.04 3.06 2.99 3kldB1 PHE 184 HD2 0.06 0.02 -0.00 -0.04 7.28 7.33 3kldB1 PHE 184 HE2 0.02 0.04 0.02 -0.04 7.38 7.42 3kldB1 PHE 184 HZ 0.02 0.01 0.03 -0.04 7.32 7.34 3kldB1 ASP 185 H 0.18 0.11 0.13 -0.55 8.40 8.27 3kldB1 ASP 185 HA 0.18 0.26 0.42 -0.75 4.63 4.74 3kldB1 ASP 185 HB2 0.09 0.02 0.13 -0.04 2.71 2.90 3kldB1 ASP 185 HB3 0.08 0.04 0.07 -0.04 2.70 2.85 3kldB1 SER 186 H 0.07 0.11 -0.20 -0.55 8.46 7.89 3kldB1 SER 186 HA -0.26 0.22 0.54 -0.75 4.49 4.23 3kldB1 SER 186 HB2 -0.08 0.02 0.11 -0.04 3.95 3.96 3kldB1 SER 186 HB3 -0.01 0.18 -0.26 -0.04 3.93 3.80 3kldB1 PHE 187 H -0.67 0.26 0.09 -0.55 8.34 7.48 3kldB1 PHE 187 HA -0.57 0.10 0.41 -0.75 4.62 3.81 3kldB1 PHE 187 HB2 -0.30 0.06 0.07 -0.04 3.15 2.94 3kldB1 PHE 187 HB3 -0.21 0.01 0.05 -0.04 3.06 2.87 3kldB1 PHE 187 HD2 0.08 -0.01 -0.22 -0.04 7.28 7.09 3kldB1 PHE 187 HE2 0.01 0.09 -0.11 -0.04 7.38 7.34 3kldB1 PHE 187 HZ -0.13 0.03 -0.08 -0.04 7.32 7.10 3kldB1 GLN 188 H -0.10 0.08 -0.20 -0.55 8.47 7.70 3kldB1 GLN 188 HA -0.20 0.15 0.33 -0.75 4.36 3.89 3kldB1 GLN 188 HB2 -0.06 0.08 -0.00 -0.04 2.15 2.13 3kldB1 GLN 188 HB3 -0.00 0.04 0.04 -0.04 2.02 2.06 3kldB1 GLN 188 HG2 -0.05 -0.12 0.01 -0.04 2.40 2.20 3kldB1 GLN 188 HG3 -0.06 0.02 -0.13 -0.04 2.39 2.18 3kldB1 GLN 188 HE21 0.01 0.04 -0.03 -0.04 6.97 6.95 3kldB1 GLN 188 HE22 -0.01 -0.04 -0.05 -0.04 7.69 7.56 3kldB1 THR 189 H -0.14 0.04 -0.27 -0.55 8.28 7.36 3kldB1 THR 189 HA -0.11 0.11 0.51 -0.75 4.39 4.14 3kldB1 THR 189 HB -0.05 0.06 0.05 -0.04 4.32 4.34 3kldB1 THR 189 HG23 -0.03 -0.00 -0.00 -0.04 1.22 1.15 3kldB1 ALA 190 H -0.27 0.36 -0.10 -0.55 8.40 7.84 3kldB1 ALA 190 HA -0.69 -0.02 0.32 -0.75 4.34 3.20 3kldB1 ALA 190 HB3 -0.32 0.06 0.03 -0.04 1.41 1.14 3kldB1 ILE 191 H -0.48 0.53 -0.21 -0.55 8.25 7.54 3kldB1 ILE 191 HA -0.29 0.03 0.38 -0.75 4.18 3.54 3kldB1 ILE 191 HB -0.30 0.08 0.15 -0.04 1.89 1.78 3kldB1 ILE 191 HG12 -1.04 0.12 0.04 -0.04 1.49 0.56 3kldB1 ILE 191 HG13 -0.48 -0.06 -0.04 -0.04 1.21 0.59 3kldB1 ILE 191 HG23 -0.16 -0.01 -0.15 -0.04 0.93 0.57 3kldB1 ILE 191 HD13 -0.32 -0.01 -0.03 -0.04 0.88 0.48 3kldB1 SER 192 H -0.19 0.47 -0.14 -0.55 8.46 8.05 3kldB1 SER 192 HA -0.10 -0.01 0.42 -0.75 4.49 4.05 3kldB1 SER 192 HB2 -0.11 0.07 0.29 -0.04 3.95 4.15 3kldB1 SER 192 HB3 -0.07 -0.07 0.03 -0.04 3.93 3.77 3kldB1 GLU 193 H -0.18 0.58 -0.00 -0.55 8.60 8.45 3kldB1 GLU 193 HA -0.08 0.06 0.49 -0.75 4.29 4.01 3kldB1 GLU 193 HB2 -0.24 0.01 0.03 -0.04 2.09 1.86 3kldB1 GLU 193 HB3 -0.12 -0.02 0.06 -0.04 1.99 1.87 3kldB1 GLU 193 HG2 -0.02 -0.04 0.00 -0.04 2.34 2.24 3kldB1 GLU 193 HG3 -0.04 0.01 0.03 -0.04 2.34 2.30 3kldB1 ASN 194 H -0.14 0.47 -0.71 -0.55 8.53 7.60 3kldB1 ASN 194 HA -0.10 0.04 0.30 -0.75 4.76 4.24 3kldB1 ASN 194 HB2 -0.05 0.06 -0.23 -0.04 2.88 2.63 3kldB1 ASN 194 HB3 -0.04 -0.08 0.24 -0.04 2.79 2.87 3kldB1 ASN 194 HD21 -0.04 -0.06 0.01 -0.04 7.03 6.90 3kldB1 ASN 194 HD22 -0.04 -0.00 -0.06 -0.04 7.74 7.60 3kldB1 ARG 195 H -0.24 0.39 -0.26 -0.55 8.46 7.79 3kldB1 ARG 195 HA -0.07 0.05 0.55 -0.75 4.34 4.12 3kldB1 ARG 195 HB2 -0.57 -0.08 -0.01 -0.04 1.90 1.20 3kldB1 ARG 195 HB3 -0.49 -0.04 0.08 -0.04 1.80 1.31 3kldB1 ARG 195 HG2 -0.45 0.01 -0.05 -0.04 1.67 1.13 3kldB1 ARG 195 HG3 -1.61 -0.10 -0.03 -0.04 1.67 -0.11 3kldB1 ARG 195 HD2 0.13 -0.06 0.01 -0.04 3.22 3.26 3kldB1 ARG 195 HD3 -0.07 0.11 -0.04 -0.04 3.22 3.17 3kldB1 ILE 196 H 0.10 0.03 0.14 -0.55 8.25 7.97 3kldB1 ILE 196 HA 0.05 0.28 0.64 -0.75 4.18 4.39 3kldB1 ILE 196 HB 0.12 0.01 0.14 -0.04 1.89 2.12 3kldB1 ILE 196 HG12 0.21 -0.06 -0.46 -0.04 1.49 1.14 3kldB1 ILE 196 HG13 0.03 0.12 0.03 -0.04 1.21 1.36 3kldB1 ILE 196 HG23 0.32 -0.04 0.10 -0.04 0.93 1.27 3kldB1 ILE 196 HD13 0.16 -0.02 -0.05 -0.04 0.88 0.93 3kldB1 ILE 197 H 0.02 0.59 0.32 -0.55 8.25 8.63 3kldB1 ILE 197 HA 0.41 0.08 0.81 -0.75 4.18 4.72 3kldB1 ILE 197 HB 0.33 0.17 0.20 -0.04 1.89 2.55 3kldB1 ILE 197 HG12 -0.02 0.05 -0.13 -0.04 1.49 1.35 3kldB1 ILE 197 HG13 -0.02 -0.06 -0.15 -0.04 1.21 0.93 3kldB1 ILE 197 HG23 -0.08 -0.00 -0.18 -0.04 0.93 0.62 3kldB1 ILE 197 HD13 0.17 -0.02 -0.15 -0.04 0.88 0.85 3kldB1 GLY 198 H 0.25 0.31 0.11 -0.55 8.43 8.56 3kldB1 GLY 198 HA2 -0.43 0.28 0.90 -0.51 4.01 4.25 3kldB1 GLY 198 HA3 -0.49 -0.04 0.25 -0.51 4.01 3.22 3kldB1 ALA 199 H -0.46 0.72 0.29 -0.55 8.40 8.40 3kldB1 ALA 199 HA -0.25 0.34 0.80 -0.75 4.34 4.48 3kldB1 ALA 199 HB3 -1.41 -0.01 -0.11 -0.04 1.41 -0.16 3kldB1 MET 200 H 0.06 0.48 0.31 -0.55 8.47 8.77 3kldB1 MET 200 HA -0.06 0.29 1.11 -0.75 4.52 5.12 3kldB1 MET 200 HB2 0.21 -0.12 0.16 -0.04 2.15 2.36 3kldB1 MET 200 HB3 0.24 0.07 0.00 -0.04 2.03 2.30 3kldB1 MET 200 HG2 -0.10 0.05 0.00 -0.04 2.63 2.54 3kldB1 MET 200 HG3 -0.01 -0.04 -0.11 -0.04 2.56 2.36 3kldB1 MET 200 HE3 -0.11 -0.01 -0.12 -0.04 2.10 1.82 3kldB1 ALA 201 H 0.03 0.76 0.41 -0.55 8.40 9.05 3kldB1 ALA 201 HA 0.03 0.29 1.09 -0.75 4.34 5.00 3kldB1 ALA 201 HB3 -0.17 -0.04 0.06 -0.04 1.41 1.22 3kldB1 ILE 202 H -0.10 0.88 0.36 -0.55 8.25 8.84 3kldB1 ILE 202 HA -0.06 0.14 0.98 -0.75 4.18 4.49 3kldB1 ILE 202 HB 0.07 -0.03 0.14 -0.04 1.89 2.02 3kldB1 ILE 202 HG12 0.07 0.08 0.00 -0.04 1.49 1.60 3kldB1 ILE 202 HG13 0.12 0.01 0.02 -0.04 1.21 1.31 3kldB1 ILE 202 HG23 0.21 0.08 -0.11 -0.04 0.93 1.07 3kldB1 ILE 202 HD13 0.17 -0.07 -0.44 -0.04 0.88 0.50 3kldB1 PHE 203 H -0.16 0.24 0.11 -0.55 8.34 7.98 3kldB1 PHE 203 HA -0.08 0.20 0.90 -0.75 4.62 4.88 3kldB1 PHE 203 HB2 -0.65 -0.03 -0.03 -0.04 3.15 2.40 3kldB1 PHE 203 HB3 -0.91 0.05 0.02 -0.04 3.06 2.18 3kldB1 PHE 203 HD2 -0.17 0.08 -0.05 -0.04 7.28 7.10 3kldB1 PHE 203 HE2 0.08 0.02 -0.13 -0.04 7.38 7.30 3kldB1 PHE 203 HZ 0.06 -0.08 -0.30 -0.04 7.32 6.96 3kldB1 PHE 204 H 0.26 0.54 0.31 -0.55 8.34 8.90 3kldB1 PHE 204 HA 0.05 0.34 0.98 -0.75 4.62 5.22 3kldB1 PHE 204 HB2 0.06 -0.12 0.07 -0.04 3.15 3.12 3kldB1 PHE 204 HB3 0.04 -0.03 -0.10 -0.04 3.06 2.93 3kldB1 PHE 204 HD2 0.04 -0.01 -0.51 -0.04 7.28 6.75 3kldB1 PHE 204 HE2 0.15 0.05 -0.13 -0.04 7.38 7.41 3kldB1 PHE 204 HZ 0.26 -0.00 -0.08 -0.04 7.32 7.46 3kldB1 GLN 205 H 0.12 0.72 0.19 -0.55 8.47 8.95 3kldB1 GLN 205 HA 0.24 0.12 0.99 -0.75 4.36 4.95 3kldB1 GLN 205 HB2 0.29 0.03 -0.14 -0.04 2.15 2.29 3kldB1 GLN 205 HB3 0.11 -0.02 -0.12 -0.04 2.02 1.96 3kldB1 GLN 205 HG2 0.07 0.21 -0.23 -0.04 2.40 2.41 3kldB1 GLN 205 HG3 0.15 -0.05 0.07 -0.04 2.39 2.52 3kldB1 GLN 205 HE21 0.08 -0.03 -0.02 -0.04 6.97 6.97 3kldB1 GLN 205 HE22 0.06 -0.01 -0.08 -0.04 7.69 7.63 3kldB1 VAL 206 H 0.03 0.13 0.17 -0.55 8.24 8.02 3kldB1 VAL 206 HA -0.17 0.21 0.46 -0.75 4.13 3.87 3kldB1 VAL 206 HB -0.08 0.01 0.13 -0.04 2.12 2.14 3kldB1 VAL 206 HG13 -0.32 -0.03 -0.23 -0.04 0.97 0.35 3kldB1 VAL 206 HG23 -0.33 0.00 0.05 -0.04 0.95 0.63 3kldB1 SER 207 H -0.16 0.31 0.33 -0.55 8.46 8.40 3kldB1 SER 207 HA -0.02 0.18 0.77 -0.75 4.49 4.68 3kldB1 SER 207 HB2 -0.03 0.08 -0.15 -0.04 3.95 3.81 3kldB1 SER 207 HB3 -0.04 -0.09 -0.24 -0.04 3.93 3.51 3kldB1 PRO 208 HA 0.07 0.05 0.43 -0.51 4.44 4.48 3kldB1 PRO 208 HB2 0.02 0.02 0.00 -0.04 2.28 2.29 3kldB1 PRO 208 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 3kldB1 PRO 208 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 3kldB1 PRO 208 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 3kldB1 PRO 208 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 3kldB1 PRO 208 HD3 0.01 0.20 0.22 -0.04 3.65 4.04 3kldB1 ARG 209 H 0.01 0.19 -0.21 -0.55 8.46 7.89 3kldB1 ARG 209 HA 0.03 0.17 0.92 -0.75 4.34 4.70 3kldB1 ARG 209 HB2 0.00 0.03 -0.04 -0.04 1.90 1.85 3kldB1 ARG 209 HB3 0.01 0.02 0.05 -0.04 1.80 1.83 3kldB1 ARG 209 HG2 0.01 -0.09 -0.32 -0.04 1.67 1.23 3kldB1 ARG 209 HG3 0.01 0.03 -0.05 -0.04 1.67 1.62 3kldB1 ARG 209 HD2 0.01 -0.03 0.04 -0.04 3.22 3.19 3kldB1 ARG 209 HD3 0.02 0.14 -0.04 -0.04 3.22 3.29 3kldB1 ASP 210 H 0.02 0.15 0.10 -0.55 8.40 8.12 3kldB1 ASP 210 HA 0.02 -0.13 0.40 -0.75 4.63 4.18 3kldB1 ASP 210 HB2 0.02 0.03 0.07 -0.04 2.71 2.78 3kldB1 ASP 210 HB3 0.02 0.06 -0.19 -0.04 2.70 2.55 3kldB1 ASN 211 H -0.03 0.06 0.14 -0.55 8.53 8.15 3kldB1 ASN 211 HA -0.03 0.16 0.82 -0.75 4.76 4.96 3kldB1 ASN 211 HB2 -0.08 0.12 0.00 -0.04 2.88 2.88 3kldB1 ASN 211 HB3 -0.10 -0.04 0.25 -0.04 2.79 2.87 3kldB1 ASN 211 HD21 -0.12 0.07 0.05 -0.04 7.03 6.98 3kldB1 ASN 211 HD22 -0.20 0.51 0.12 -0.04 7.74 8.14 3kldB1 SER 212 H -0.01 0.30 0.09 -0.55 8.46 8.29 3kldB1 SER 212 HA -0.00 0.04 0.22 -0.75 4.49 4.00 3kldB1 SER 212 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 3kldB1 SER 212 HB3 0.00 0.05 0.00 -0.04 3.93 3.94 3kldB1 ALA 213 H -0.02 0.08 -0.45 -0.55 8.40 7.46 3kldB1 ALA 213 HA 0.02 0.06 0.32 -0.75 4.34 3.98 3kldB1 ALA 213 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3kldB1 LEU 214 H -0.04 0.41 -0.27 -0.55 8.37 7.92 3kldB1 LEU 214 HA -0.04 0.12 0.51 -0.75 4.35 4.18 3kldB1 LEU 214 HB2 -0.06 0.06 0.04 -0.04 1.64 1.65 3kldB1 LEU 214 HB3 -0.05 -0.07 0.07 -0.04 1.64 1.55 3kldB1 LEU 214 HG -0.14 -0.02 0.07 -0.04 1.64 1.51 3kldB1 LEU 214 HD13 -0.22 -0.00 0.02 -0.04 0.93 0.69 3kldB1 LEU 214 HD23 -0.17 0.02 -0.12 -0.04 0.89 0.58 3kldB1 ASP 215 H -0.01 0.49 -0.42 -0.55 8.40 7.91 3kldB1 ASP 215 HA -0.02 -0.06 0.23 -0.75 4.63 4.03 3kldB1 ASP 215 HB2 0.01 0.19 0.14 -0.04 2.71 3.01 3kldB1 ASP 215 HB3 -0.00 -0.04 -0.05 -0.04 2.70 2.57 3kldB1 PRO 216 HA 0.10 0.02 0.40 -0.51 4.44 4.45 3kldB1 PRO 216 HB2 0.08 0.02 -0.16 -0.04 2.28 2.18 3kldB1 PRO 216 HB3 0.16 0.07 -0.07 -0.04 2.02 2.13 3kldB1 PRO 216 HG2 0.17 0.10 -0.03 -0.04 2.03 2.22 3kldB1 PRO 216 HG3 0.09 0.02 -0.04 -0.04 2.03 2.06 3kldB1 PRO 216 HD2 0.03 0.21 -0.22 -0.04 3.68 3.66 3kldB1 PRO 216 HD3 0.04 0.12 0.03 -0.04 3.65 3.80 3kldB1 ILE 217 H -0.09 0.23 -0.30 -0.55 8.25 7.54 3kldB1 ILE 217 HA -0.17 0.09 0.45 -0.75 4.18 3.78 3kldB1 ILE 217 HB -0.14 0.06 0.03 -0.04 1.89 1.80 3kldB1 ILE 217 HG12 -0.16 0.03 0.00 -0.04 1.49 1.32 3kldB1 ILE 217 HG13 -0.09 0.02 -0.06 -0.04 1.21 1.04 3kldB1 ILE 217 HG23 -0.30 -0.00 -0.16 -0.04 0.93 0.43 3kldB1 ILE 217 HD13 -0.62 -0.02 -0.18 -0.04 0.88 0.02 3kldB1 ILE 218 H -0.12 0.64 -0.08 -0.55 8.25 8.13 3kldB1 ILE 218 HA -0.37 0.05 0.37 -0.75 4.18 3.47 3kldB1 ILE 218 HB -0.09 0.07 0.04 -0.04 1.89 1.86 3kldB1 ILE 218 HG12 -0.11 0.13 -0.08 -0.04 1.49 1.39 3kldB1 ILE 218 HG13 -0.11 -0.15 -0.04 -0.04 1.21 0.86 3kldB1 ILE 218 HG23 -0.19 -0.01 -0.10 -0.04 0.93 0.59 3kldB1 ILE 218 HD13 -0.29 0.02 -0.10 -0.04 0.88 0.47 3kldB1 HIS 219 H 0.03 0.62 -0.16 -0.55 8.41 8.35 3kldB1 HIS 219 HA -0.07 0.01 0.37 -0.75 4.63 4.18 3kldB1 HIS 219 HB2 -0.03 -0.02 0.07 -0.04 3.26 3.24 3kldB1 HIS 219 HB3 -0.03 0.04 0.15 -0.04 3.20 3.32 3kldB1 HIS 219 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.91 3kldB1 HIS 219 HE1 0.03 -0.00 -0.05 -0.04 7.75 7.69 3kldB1 GLY 220 H -0.08 0.50 -0.26 -0.55 8.43 8.04 3kldB1 GLY 220 HA2 -0.21 0.03 0.32 -0.51 4.01 3.65 3kldB1 GLY 220 HA3 -0.12 0.06 0.22 -0.51 4.01 3.66 3kldB1 LEU 221 H -0.27 0.45 -0.33 -0.55 8.37 7.68 3kldB1 LEU 221 HA -0.25 0.01 0.25 -0.75 4.35 3.61 3kldB1 LEU 221 HB2 -0.42 0.13 0.04 -0.04 1.64 1.34 3kldB1 LEU 221 HB3 -0.46 0.10 -0.17 -0.04 1.64 1.06 3kldB1 LEU 221 HG -0.62 0.17 -0.07 -0.04 1.64 1.08 3kldB1 LEU 221 HD13 -1.59 -0.04 -0.24 -0.04 0.93 -0.98 3kldB1 LEU 221 HD23 -0.63 -0.00 -0.10 -0.04 0.89 0.11 3kldB1 LYS 222 H -0.19 0.38 -0.40 -0.55 8.42 7.66 3kldB1 LYS 222 HA -0.11 0.04 0.39 -0.75 4.32 3.89 3kldB1 LYS 222 HB2 -0.10 0.24 0.13 -0.04 1.87 2.10 3kldB1 LYS 222 HB3 -0.04 -0.09 0.05 -0.04 1.79 1.67 3kldB1 LYS 222 HG2 -0.10 -0.03 0.00 -0.04 1.46 1.28 3kldB1 LYS 222 HG3 -0.12 0.27 0.06 -0.04 1.46 1.62 3kldB1 LYS 222 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 3kldB1 LYS 222 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 3kldB1 LYS 222 HE2 -0.08 -0.01 -0.06 -0.04 2.99 2.81 3kldB1 LYS 222 HE3 -0.10 0.00 -0.11 -0.04 2.99 2.75 3kldB1 GLY 223 H -0.16 0.41 -0.49 -0.55 8.43 7.64 3kldB1 GLY 223 HA2 -0.06 0.05 0.64 -0.51 4.01 4.13 3kldB1 GLY 223 HA3 -0.10 -0.01 0.28 -0.51 4.01 3.67 3kldB1 VAL 224 H -0.08 0.48 -0.39 -0.55 8.24 7.69 3kldB1 VAL 224 HA 0.02 0.16 0.93 -0.75 4.13 4.48 3kldB1 VAL 224 HB 0.05 -0.03 0.07 -0.04 2.12 2.16 3kldB1 VAL 224 HG13 0.02 -0.01 -0.50 -0.04 0.97 0.43 3kldB1 VAL 224 HG23 -0.04 0.02 -0.11 -0.04 0.95 0.78 3kldB1 VAL 225 H -0.02 0.16 -0.20 -0.55 8.24 7.63 3kldB1 VAL 225 HA -0.00 0.11 0.32 -0.75 4.13 3.80 3kldB1 VAL 225 HB -0.11 -0.07 0.11 -0.04 2.12 2.00 3kldB1 VAL 225 HG13 -0.27 0.02 -0.05 -0.04 0.97 0.64 3kldB1 VAL 225 HG23 -0.03 0.04 0.02 -0.04 0.95 0.94 3kldB1 HIS 226 H 0.09 0.03 -0.19 -0.55 8.41 7.80 3kldB1 HIS 226 HA 0.17 0.24 0.96 -0.75 4.63 5.24 3kldB1 HIS 226 HB2 0.03 -0.04 0.02 -0.04 3.26 3.24 3kldB1 HIS 226 HB3 0.06 0.07 -0.01 -0.04 3.20 3.28 3kldB1 HIS 226 HD2 -0.03 -0.01 -0.03 -0.04 6.97 6.85 3kldB1 HIS 226 HE1 -0.53 -0.01 -0.04 -0.04 7.75 7.13 3kldB1 HIS 227 H 0.36 0.10 0.03 -0.55 8.41 8.35 3kldB1 HIS 227 HA 0.11 0.02 0.42 -0.75 4.63 4.42 3kldB1 HIS 227 HB2 0.11 -0.05 0.08 -0.04 3.26 3.37 3kldB1 HIS 227 HB3 0.08 -0.03 0.04 -0.04 3.20 3.24 3kldB1 HIS 227 HD2 0.05 -0.00 -0.20 -0.04 6.97 6.78 3kldB1 HIS 227 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 3kldB1 GLU 228 H 0.25 0.60 0.33 -0.55 8.60 9.23 3kldB1 GLU 228 HA 0.06 0.03 0.40 -0.75 4.29 4.02 3kldB1 GLU 228 HB2 -0.11 0.17 0.15 -0.04 2.09 2.26 3kldB1 GLU 228 HB3 -0.07 -0.07 0.13 -0.04 1.99 1.94 3kldB1 GLU 228 HG2 -0.21 0.02 -0.01 -0.04 2.34 2.11 3kldB1 GLU 228 HG3 -0.92 -0.11 -0.44 -0.04 2.34 0.83 3kldB1 LYS 229 H 0.11 0.56 -0.23 -0.55 8.42 8.30 3kldB1 LYS 229 HA 0.04 -0.00 0.49 -0.75 4.32 4.10 3kldB1 LYS 229 HB2 0.08 0.00 0.11 -0.04 1.87 2.02 3kldB1 LYS 229 HB3 0.04 0.15 0.15 -0.04 1.79 2.09 3kldB1 LYS 229 HG2 0.06 -0.02 0.03 -0.04 1.46 1.49 3kldB1 LYS 229 HG3 0.13 0.07 -0.03 -0.04 1.46 1.59 3kldB1 LYS 229 HD2 0.13 -0.04 0.01 -0.04 1.69 1.75 3kldB1 LYS 229 HD3 0.06 -0.23 -0.03 -0.04 1.68 1.45 3kldB1 LYS 229 HE2 0.03 0.33 0.15 -0.04 2.99 3.46 3kldB1 LYS 229 HE3 0.04 -0.06 0.07 -0.04 2.99 3.00 3kldB1 GLU 230 H 0.03 0.16 0.33 -0.55 8.60 8.57 3kldB1 GLU 230 HA 0.16 0.29 1.08 -0.75 4.29 5.06 3kldB1 GLU 230 HB2 -0.05 -0.08 0.07 -0.04 2.09 1.99 3kldB1 GLU 230 HB3 0.27 -0.00 0.10 -0.04 1.99 2.32 3kldB1 GLU 230 HG2 0.41 -0.03 -0.08 -0.04 2.34 2.60 3kldB1 GLU 230 HG3 0.11 0.17 -0.29 -0.04 2.34 2.30 3kldB1 THR 231 H 0.13 0.62 0.38 -0.55 8.28 8.87 3kldB1 THR 231 HA -0.06 0.05 0.59 -0.75 4.39 4.22 3kldB1 THR 231 HB -0.01 0.12 -0.14 -0.04 4.32 4.25 3kldB1 THR 231 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.01 3kldB1 PHE 232 H 0.07 0.08 0.16 -0.55 8.34 8.10 3kldB1 PHE 232 HA 0.21 0.21 0.91 -0.75 4.62 5.19 3kldB1 PHE 232 HB2 0.06 -0.10 0.10 -0.04 3.15 3.17 3kldB1 PHE 232 HB3 0.10 0.14 0.09 -0.04 3.06 3.34 3kldB1 PHE 232 HD2 0.09 0.11 -0.03 -0.04 7.28 7.40 3kldB1 PHE 232 HE2 -0.04 0.00 -0.00 -0.04 7.38 7.31 3kldB1 PHE 232 HZ -0.13 -0.05 -0.01 -0.04 7.32 7.09 3kldB1 LEU 233 H 0.35 0.42 0.16 -0.55 8.37 8.75 3kldB1 LEU 233 HA 0.15 0.12 0.77 -0.75 4.35 4.63 3kldB1 LEU 233 HB2 0.31 0.00 -0.14 -0.04 1.64 1.77 3kldB1 LEU 233 HB3 0.19 0.03 -0.08 -0.04 1.64 1.74 3kldB1 LEU 233 HG 0.16 -0.00 -0.30 -0.04 1.64 1.46 3kldB1 LEU 233 HD13 0.08 -0.02 -0.25 -0.04 0.93 0.69 3kldB1 LEU 233 HD23 0.00 0.04 -0.15 -0.04 0.89 0.74 3kldB1 ASP 234 H 0.19 0.08 0.09 -0.55 8.40 8.22 3kldB1 ASP 234 HA 0.12 0.09 0.56 -0.75 4.63 4.65 3kldB1 ASP 234 HB2 0.14 -0.07 0.06 -0.04 2.71 2.79 3kldB1 ASP 234 HB3 0.09 0.05 0.07 -0.04 2.70 2.87 3kldB1 PRO 235 HA 0.03 0.07 0.33 -0.51 4.44 4.36 3kldB1 PRO 235 HB2 0.03 -0.06 0.02 -0.04 2.28 2.23 3kldB1 PRO 235 HB3 -0.02 0.13 0.06 -0.04 2.02 2.15 3kldB1 PRO 235 HG2 0.02 -0.02 0.06 -0.04 2.03 2.05 3kldB1 PRO 235 HG3 0.02 0.08 0.01 -0.04 2.03 2.10 3kldB1 PRO 235 HD2 0.06 0.04 0.19 -0.04 3.68 3.93 3kldB1 PRO 235 HD3 0.07 0.18 0.19 -0.04 3.65 4.04 3kldB1 PHE 236 H -0.34 0.11 0.25 -0.55 8.34 7.81 3kldB1 PHE 236 HA 0.03 0.17 0.69 -0.75 4.62 4.76 3kldB1 PHE 236 HB2 0.03 0.04 0.02 -0.04 3.15 3.21 3kldB1 PHE 236 HB3 0.04 0.10 -0.22 -0.04 3.06 2.94 3kldB1 PHE 236 HD2 0.03 0.15 -0.38 -0.04 7.28 7.04 3kldB1 PHE 236 HE2 -0.03 0.01 -0.15 -0.04 7.38 7.17 3kldB1 PHE 236 HZ -0.04 -0.01 -0.12 -0.04 7.32 7.11 3kldB1 ILE 237 H 0.21 0.24 0.07 -0.55 8.25 8.23 3kldB1 ILE 237 HA 0.02 0.29 0.86 -0.75 4.18 4.59 3kldB1 ILE 237 HB 0.10 -0.06 0.17 -0.04 1.89 2.05 3kldB1 ILE 237 HG12 0.07 -0.02 -0.04 -0.04 1.49 1.45 3kldB1 ILE 237 HG13 0.05 0.02 -0.02 -0.04 1.21 1.22 3kldB1 ILE 237 HG23 0.09 -0.01 -0.01 -0.04 0.93 0.95 3kldB1 ILE 237 HD13 0.02 0.06 -0.37 -0.04 0.88 0.55 3kldB1 LEU 238 H 0.01 0.32 0.08 -0.55 8.37 8.24 3kldB1 LEU 238 HA 0.20 0.05 0.30 -0.75 4.35 4.15 3kldB1 LEU 238 HB2 -0.49 0.01 0.06 -0.04 1.64 1.18 3kldB1 LEU 238 HB3 -0.36 0.02 0.10 -0.04 1.64 1.36 3kldB1 LEU 238 HG -0.30 -0.00 -0.17 -0.04 1.64 1.13 3kldB1 LEU 238 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.81 3kldB1 LEU 238 HD23 -1.55 -0.01 -0.11 -0.04 0.89 -0.82 3kldB1 ARG 239 H 0.18 0.66 -0.15 -0.55 8.46 8.60 3kldB1 ARG 239 HA 0.26 0.02 0.23 -0.75 4.34 4.10 3kldB1 ARG 239 HB2 0.22 -0.15 -0.32 -0.04 1.90 1.60 3kldB1 ARG 239 HB3 0.12 -0.00 -0.08 -0.04 1.80 1.80 3kldB1 ARG 239 HG2 0.06 -0.05 -0.11 -0.04 1.67 1.53 3kldB1 ARG 239 HG3 0.04 0.06 -0.23 -0.04 1.67 1.50 3kldB1 ARG 239 HD2 0.01 0.04 0.06 -0.04 3.22 3.30 3kldB1 ARG 239 HD3 0.01 -0.10 -0.06 -0.04 3.22 3.03 3kldB1 ASP 240 H 0.11 0.39 -0.46 -0.55 8.40 7.89 3kldB1 ASP 240 HA 0.03 0.15 0.33 -0.75 4.63 4.39 3kldB1 ASP 240 HB2 0.08 0.08 0.10 -0.04 2.71 2.93 3kldB1 ASP 240 HB3 0.03 -0.08 0.16 -0.04 2.70 2.76 3kldB1 LEU 241 H 0.10 0.54 -0.44 -0.55 8.37 8.01 3kldB1 LEU 241 HA 0.01 0.11 0.82 -0.75 4.35 4.54 3kldB1 LEU 241 HB2 0.11 0.07 -0.04 -0.04 1.64 1.74 3kldB1 LEU 241 HB3 0.19 -0.06 0.05 -0.04 1.64 1.78 3kldB1 LEU 241 HG 0.12 0.05 -0.18 -0.04 1.64 1.60 3kldB1 LEU 241 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.71 3kldB1 LEU 241 HD23 0.03 0.02 -0.20 -0.04 0.89 0.70 3kldB1 LEU 242 H 0.03 0.38 -0.19 -0.55 8.37 8.04 3kldB1 LEU 242 HA -0.07 0.12 0.77 -0.75 4.35 4.42 3kldB1 LEU 242 HB2 -0.06 0.13 0.10 -0.04 1.64 1.76 3kldB1 LEU 242 HB3 -0.33 0.07 -0.05 -0.04 1.64 1.30 3kldB1 LEU 242 HG -0.28 0.02 -0.02 -0.04 1.64 1.31 3kldB1 LEU 242 HD13 0.16 0.03 -0.25 -0.04 0.93 0.83 3kldB1 LEU 242 HD23 -0.16 -0.04 -0.09 -0.04 0.89 0.57 3kldB1 PRO 243 HA -0.06 0.05 0.22 -0.51 4.44 4.13 3kldB1 PRO 243 HB2 -0.12 0.06 -0.13 -0.04 2.28 2.05 3kldB1 PRO 243 HB3 -0.03 0.06 -0.11 -0.04 2.02 1.90 3kldB1 PRO 243 HG2 -0.15 -0.06 0.10 -0.04 2.03 1.88 3kldB1 PRO 243 HG3 -0.03 0.17 0.10 -0.04 2.03 2.23 3kldB1 PRO 243 HD2 -0.74 0.04 0.12 -0.04 3.68 3.06 3kldB1 PRO 243 HD3 -0.19 0.12 0.18 -0.04 3.65 3.72 3kldB1 ALA 244 H -0.04 0.15 0.12 -0.55 8.40 8.08 3kldB1 ALA 244 HA -0.04 0.09 0.36 -0.75 4.34 4.01 3kldB1 ALA 244 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.44 3kldB1 SER 245 H -0.02 0.11 -0.17 -0.55 8.46 7.83 3kldB1 SER 245 HA -0.01 0.15 0.90 -0.75 4.49 4.78 3kldB1 SER 245 HB2 0.01 0.02 0.14 -0.04 3.95 4.09 3kldB1 SER 245 HB3 0.02 -0.13 0.03 -0.04 3.93 3.81 3kldB1 LEU 246 H -0.01 0.20 0.08 -0.55 8.37 8.09 3kldB1 LEU 246 HA 0.02 0.20 0.63 -0.75 4.35 4.44 3kldB1 LEU 246 HB2 0.04 -0.02 0.01 -0.04 1.64 1.63 3kldB1 LEU 246 HB3 0.12 0.01 0.07 -0.04 1.64 1.80 3kldB1 LEU 246 HG -0.10 0.04 -0.09 -0.04 1.64 1.45 3kldB1 LEU 246 HD13 -0.11 -0.01 -0.05 -0.04 0.93 0.72 3kldB1 LEU 246 HD23 -0.49 0.02 -0.15 -0.04 0.89 0.23 3kldB1 GLY 247 H 0.07 0.00 -0.24 -0.55 8.43 7.71 3kldB1 GLY 247 HA2 0.10 0.06 0.24 -0.51 4.01 3.90 3kldB1 GLY 247 HA3 0.04 -0.00 0.29 -0.51 4.01 3.83 3kldB1 SER 248 H 0.07 0.08 -0.17 -0.55 8.46 7.90 3kldB1 SER 248 HA -0.20 0.09 0.71 -0.75 4.49 4.34 3kldB1 SER 248 HB2 0.01 -0.07 0.15 -0.04 3.95 4.01 3kldB1 SER 248 HB3 -0.12 0.06 -0.02 -0.04 3.93 3.80 3kldB1 TYR 249 H -0.59 0.22 0.33 -0.55 8.29 7.70 3kldB1 TYR 249 HA -0.18 0.13 0.76 -0.75 4.56 4.52 3kldB1 TYR 249 HB2 -0.41 0.06 -0.07 -0.04 3.06 2.60 3kldB1 TYR 249 HB3 -0.23 0.02 -0.14 -0.04 2.98 2.59 3kldB1 TYR 249 HD2 -0.03 0.21 -0.38 -0.04 7.15 6.91 3kldB1 TYR 249 HE2 -0.00 0.00 -0.06 -0.04 6.85 6.75 3kldB1 TYR 250 H 0.17 0.68 0.37 -0.55 8.29 8.95 3kldB1 TYR 250 HA 0.07 0.29 1.16 -0.75 4.56 5.32 3kldB1 TYR 250 HB2 0.06 -0.08 0.08 -0.04 3.06 3.07 3kldB1 TYR 250 HB3 0.06 0.06 0.09 -0.04 2.98 3.16 3kldB1 TYR 250 HD2 0.04 0.13 -0.10 -0.04 7.15 7.18 3kldB1 TYR 250 HE2 0.04 0.02 -0.10 -0.04 6.85 6.77 3kldB1 ARG 251 H 0.29 0.74 0.35 -0.55 8.46 9.29 3kldB1 ARG 251 HA 0.20 0.37 0.98 -0.75 4.34 5.14 3kldB1 ARG 251 HB2 0.34 -0.10 0.05 -0.04 1.90 2.15 3kldB1 ARG 251 HB3 0.16 0.04 0.02 -0.04 1.80 1.98 3kldB1 ARG 251 HG2 0.32 -0.07 -0.39 -0.04 1.67 1.49 3kldB1 ARG 251 HG3 0.20 -0.02 -0.10 -0.04 1.67 1.71 3kldB1 ARG 251 HD2 -0.06 0.32 0.18 -0.04 3.22 3.62 3kldB1 ARG 251 HD3 -0.23 -0.14 0.01 -0.04 3.22 2.82 3kldB1 TYR 252 H 0.18 0.41 0.29 -0.55 8.29 8.62 3kldB1 TYR 252 HA 0.08 0.13 0.39 -0.75 4.56 4.41 3kldB1 TYR 252 HB2 0.04 0.07 0.15 -0.04 3.06 3.28 3kldB1 TYR 252 HB3 0.06 -0.02 -0.01 -0.04 2.98 2.97 3kldB1 TYR 252 HD2 0.05 0.09 -0.24 -0.04 7.15 7.01 3kldB1 TYR 252 HE2 -0.12 0.05 -0.21 -0.04 6.85 6.53 3kldB1 THR 253 H 0.16 0.20 0.18 -0.55 8.28 8.27 3kldB1 THR 253 HA -0.06 0.26 0.93 -0.75 4.39 4.76 3kldB1 THR 253 HB 0.03 -0.04 0.16 -0.04 4.32 4.43 3kldB1 THR 253 HG23 0.09 0.02 -0.13 -0.04 1.22 1.16 3kldB1 GLY 254 H 0.03 0.68 0.20 -0.55 8.43 8.80 3kldB1 GLY 254 HA2 0.21 0.29 0.54 -0.51 4.01 4.54 3kldB1 GLY 254 HA3 0.25 -0.09 0.10 -0.51 4.01 3.75 3kldB1 SER 255 H 0.43 0.14 0.01 -0.55 8.46 8.49 3kldB1 SER 255 HA 0.17 0.08 1.05 -0.75 4.49 5.04 3kldB1 SER 255 HB2 0.13 0.18 -0.38 -0.04 3.95 3.83 3kldB1 SER 255 HB3 0.16 0.08 -0.27 -0.04 3.93 3.86 3kldB1 LEU 256 H 0.12 0.42 0.09 -0.55 8.37 8.45 3kldB1 LEU 256 HA 0.31 0.02 0.56 -0.75 4.35 4.48 3kldB1 LEU 256 HB2 0.02 -0.10 0.09 -0.04 1.64 1.61 3kldB1 LEU 256 HB3 0.03 -0.01 0.04 -0.04 1.64 1.66 3kldB1 LEU 256 HG 0.03 0.08 0.07 -0.04 1.64 1.77 3kldB1 LEU 256 HD13 -0.07 -0.04 -0.01 -0.04 0.93 0.77 3kldB1 LEU 256 HD23 0.04 0.01 -0.04 -0.04 0.89 0.85 3kldB1 THR 257 H 0.35 0.09 0.04 -0.55 8.28 8.21 3kldB1 THR 257 HA 0.19 0.36 0.68 -0.75 4.39 4.86 3kldB1 THR 257 HB 0.13 0.04 0.11 -0.04 4.32 4.56 3kldB1 THR 257 HG23 0.13 0.01 -0.36 -0.04 1.22 0.96 3kldB1 THR 258 H -0.02 0.03 -0.31 -0.55 8.28 7.43 3kldB1 THR 258 HA -0.91 0.25 0.57 -0.75 4.39 3.55 3kldB1 THR 258 HB -1.12 0.08 0.03 -0.04 4.32 3.27 3kldB1 THR 258 HG23 0.15 -0.02 -0.24 -0.04 1.22 1.06 3kldB1 PRO 259 HA -0.43 -0.05 0.35 -0.51 4.44 3.80 3kldB1 PRO 259 HB2 -0.86 0.08 -0.04 -0.04 2.28 1.42 3kldB1 PRO 259 HB3 -0.52 0.05 0.01 -0.04 2.02 1.51 3kldB1 PRO 259 HG2 -2.20 0.08 -0.01 -0.04 2.03 -0.14 3kldB1 PRO 259 HG3 -1.47 0.03 -0.00 -0.04 2.03 0.55 3kldB1 PRO 259 HD2 -3.73 0.11 0.11 -0.04 3.68 0.13 3kldB1 PRO 259 HD3 -3.68 0.18 0.09 -0.04 3.65 0.19 3kldB1 PRO 260 HA -0.20 0.06 0.29 -0.51 4.44 4.09 3kldB1 PRO 260 HB2 -0.07 -0.02 0.08 -0.04 2.28 2.22 3kldB1 PRO 260 HB3 -0.08 0.08 0.10 -0.04 2.02 2.07 3kldB1 PRO 260 HG2 -0.08 -0.01 0.04 -0.04 2.03 1.94 3kldB1 PRO 260 HG3 -0.08 0.10 0.07 -0.04 2.03 2.08 3kldB1 PRO 260 HD2 -0.12 0.01 0.13 -0.04 3.68 3.66 3kldB1 PRO 260 HD3 -0.11 0.17 0.36 -0.04 3.65 4.03 3kldB1 CYS 261 H -0.17 0.75 0.16 -0.55 8.50 8.69 3kldB1 CYS 261 HA 0.00 0.19 0.18 -0.75 4.58 4.20 3kldB1 CYS 261 HB2 0.01 0.02 -0.46 -0.04 2.97 2.50 3kldB1 CYS 261 HB3 0.07 0.06 0.01 -0.04 2.97 3.06 3kldB1 SER 262 H -0.03 0.03 -0.24 -0.55 8.46 7.67 3kldB1 SER 262 HA -0.00 0.08 0.30 -0.75 4.49 4.11 3kldB1 SER 262 HB2 -0.03 -0.08 0.01 -0.04 3.95 3.81 3kldB1 SER 262 HB3 -0.03 0.07 0.00 -0.04 3.93 3.93 3kldB1 GLU 263 H 0.02 0.13 0.11 -0.55 8.60 8.33 3kldB1 GLU 263 HA 0.11 0.19 0.48 -0.75 4.29 4.31 3kldB1 GLU 263 HB2 0.04 -0.06 0.20 -0.04 2.09 2.23 3kldB1 GLU 263 HB3 0.14 0.05 0.14 -0.04 1.99 2.27 3kldB1 GLU 263 HG2 0.13 0.19 -0.23 -0.04 2.34 2.39 3kldB1 GLU 263 HG3 0.06 0.09 0.01 -0.04 2.34 2.46 3kldB1 ILE 264 H 0.03 0.27 -0.15 -0.55 8.25 7.85 3kldB1 ILE 264 HA 0.02 0.21 0.86 -0.75 4.18 4.51 3kldB1 ILE 264 HB -0.02 0.14 -0.04 -0.04 1.89 1.92 3kldB1 ILE 264 HG12 -0.02 -0.02 -0.16 -0.04 1.49 1.25 3kldB1 ILE 264 HG13 -0.03 -0.09 -0.28 -0.04 1.21 0.77 3kldB1 ILE 264 HG23 -0.02 -0.05 -0.25 -0.04 0.93 0.57 3kldB1 ILE 264 HD13 -0.10 0.04 -0.09 -0.04 0.88 0.69 3kldB1 VAL 265 H 0.02 0.56 0.06 -0.55 8.24 8.33 3kldB1 VAL 265 HA -0.17 0.31 0.77 -0.75 4.13 4.28 3kldB1 VAL 265 HB -0.10 -0.05 -0.42 -0.04 2.12 1.51 3kldB1 VAL 265 HG13 -1.23 -0.01 -0.49 -0.04 0.97 -0.80 3kldB1 VAL 265 HG23 -0.00 0.00 -0.36 -0.04 0.95 0.55 3kldB1 GLU 266 H -0.25 0.61 0.33 -0.55 8.60 8.73 3kldB1 GLU 266 HA -0.17 0.19 0.97 -0.75 4.29 4.53 3kldB1 GLU 266 HB2 -0.34 -0.05 0.15 -0.04 2.09 1.80 3kldB1 GLU 266 HB3 -0.23 0.04 -0.02 -0.04 1.99 1.74 3kldB1 GLU 266 HG2 -0.10 0.02 -0.07 -0.04 2.34 2.15 3kldB1 GLU 266 HG3 -0.12 -0.02 -0.04 -0.04 2.34 2.12 3kldB1 TRP 267 H -0.13 0.66 0.28 -0.55 7.97 8.24 3kldB1 TRP 267 HA -0.21 0.19 0.67 -0.75 4.62 4.52 3kldB1 TRP 267 HB2 -0.78 0.05 0.03 -0.04 3.23 2.50 3kldB1 TRP 267 HB3 -0.18 -0.07 -0.14 -0.04 3.23 2.80 3kldB1 TRP 267 HD1 -0.59 0.06 -0.24 -0.04 7.22 6.41 3kldB1 TRP 267 HE1 0.05 0.26 -0.13 -0.04 10.20 10.34 3kldB1 TRP 267 HE3 -0.16 0.02 -0.25 -0.04 7.59 7.16 3kldB1 TRP 267 HZ2 0.20 0.05 -0.08 -0.04 7.44 7.57 3kldB1 TRP 267 HZ3 -0.09 0.02 -0.32 -0.04 7.13 6.70 3kldB1 TRP 267 HH2 0.13 -0.03 -0.12 -0.04 7.19 7.14 3kldB1 ILE 268 H 0.00 0.68 0.40 -0.55 8.25 8.77 3kldB1 ILE 268 HA -0.13 0.34 0.94 -0.75 4.18 4.58 3kldB1 ILE 268 HB -0.34 -0.07 0.30 -0.04 1.89 1.74 3kldB1 ILE 268 HG12 -0.40 0.08 -0.02 -0.04 1.49 1.11 3kldB1 ILE 268 HG13 -0.33 0.03 -0.29 -0.04 1.21 0.58 3kldB1 ILE 268 HG23 -0.98 -0.02 -0.11 -0.04 0.93 -0.22 3kldB1 ILE 268 HD13 -0.47 -0.03 -0.14 -0.04 0.88 0.20 3kldB1 VAL 269 H 0.02 0.56 0.15 -0.55 8.24 8.42 3kldB1 VAL 269 HA -0.17 0.19 1.15 -0.75 4.13 4.54 3kldB1 VAL 269 HB 0.13 -0.06 0.10 -0.04 2.12 2.24 3kldB1 VAL 269 HG13 -0.12 0.03 -0.13 -0.04 0.97 0.71 3kldB1 VAL 269 HG23 -0.29 -0.00 -0.16 -0.04 0.95 0.45 3kldB1 PHE 270 H -0.03 0.60 0.34 -0.55 8.34 8.70 3kldB1 PHE 270 HA 0.09 0.07 0.70 -0.75 4.62 4.73 3kldB1 PHE 270 HB2 -0.06 0.04 0.28 -0.04 3.15 3.36 3kldB1 PHE 270 HB3 0.02 0.03 0.11 -0.04 3.06 3.18 3kldB1 PHE 270 HD2 0.01 0.09 0.02 -0.04 7.28 7.35 3kldB1 PHE 270 HE2 -0.07 0.01 -0.03 -0.04 7.38 7.25 3kldB1 PHE 270 HZ -0.21 -0.05 -0.07 -0.04 7.32 6.95 3kldB1 ARG 271 H 0.23 0.50 0.34 -0.55 8.46 8.98 3kldB1 ARG 271 HA 0.33 0.06 0.27 -0.75 4.34 4.24 3kldB1 ARG 271 HB2 -0.01 0.07 -0.11 -0.04 1.90 1.81 3kldB1 ARG 271 HB3 0.09 -0.04 -0.00 -0.04 1.80 1.80 3kldB1 ARG 271 HG2 0.38 0.00 -0.07 -0.04 1.67 1.95 3kldB1 ARG 271 HG3 -0.03 -0.03 -0.09 -0.04 1.67 1.48 3kldB1 ARG 271 HD2 0.11 -0.02 -0.11 -0.04 3.22 3.16 3kldB1 ARG 271 HD3 0.21 0.04 0.01 -0.04 3.22 3.43 3kldB1 ARG 272 H 0.15 0.09 0.10 -0.55 8.46 8.25 3kldB1 ARG 272 HA 0.09 0.14 0.64 -0.75 4.34 4.47 3kldB1 ARG 272 HB2 0.04 0.01 0.13 -0.04 1.90 2.04 3kldB1 ARG 272 HB3 0.05 0.05 0.08 -0.04 1.80 1.93 3kldB1 ARG 272 HG2 0.07 -0.03 0.09 -0.04 1.67 1.76 3kldB1 ARG 272 HG3 0.04 -0.07 0.07 -0.04 1.67 1.66 3kldB1 ARG 272 HD2 0.05 0.01 0.01 -0.04 3.22 3.25 3kldB1 ARG 272 HD3 0.08 0.08 -0.14 -0.04 3.22 3.20 3kldB1 PRO 273 HA 0.06 0.20 0.54 -0.51 4.44 4.73 3kldB1 PRO 273 HB2 0.07 -0.01 -0.26 -0.04 2.28 2.03 3kldB1 PRO 273 HB3 -0.21 0.00 -0.20 -0.04 2.02 1.58 3kldB1 PRO 273 HG2 0.09 -0.02 -0.07 -0.04 2.03 1.99 3kldB1 PRO 273 HG3 0.17 0.04 -0.01 -0.04 2.03 2.19 3kldB1 PRO 273 HD2 0.06 0.01 0.19 -0.04 3.68 3.90 3kldB1 PRO 273 HD3 0.08 0.21 0.27 -0.04 3.65 4.18 3kldB1 VAL 274 H 0.13 0.76 0.38 -0.55 8.24 8.96 3kldB1 VAL 274 HA -0.06 0.10 0.77 -0.75 4.13 4.19 3kldB1 VAL 274 HB -0.16 0.00 0.05 -0.04 2.12 1.97 3kldB1 VAL 274 HG13 -0.37 0.01 -0.16 -0.04 0.97 0.41 3kldB1 VAL 274 HG23 -0.01 0.07 -0.46 -0.04 0.95 0.51 3kldB1 PRO 275 HA -0.03 0.35 0.43 -0.51 4.44 4.67 3kldB1 PRO 275 HB2 -0.05 -0.07 -0.09 -0.04 2.28 2.03 3kldB1 PRO 275 HB3 -0.03 0.05 0.03 -0.04 2.02 2.04 3kldB1 PRO 275 HG2 -0.05 -0.03 0.08 -0.04 2.03 1.99 3kldB1 PRO 275 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 3kldB1 PRO 275 HD2 -0.11 0.08 0.18 -0.04 3.68 3.79 3kldB1 PRO 275 HD3 -0.06 0.17 0.26 -0.04 3.65 3.97 3kldB1 ILE 276 H -0.05 0.68 0.25 -0.55 8.25 8.58 3kldB1 ILE 276 HA -0.08 -0.02 0.60 -0.75 4.18 3.92 3kldB1 ILE 276 HB -0.12 0.15 -0.18 -0.04 1.89 1.69 3kldB1 ILE 276 HG12 0.01 0.07 -0.14 -0.04 1.49 1.39 3kldB1 ILE 276 HG13 -0.01 -0.09 0.07 -0.04 1.21 1.13 3kldB1 ILE 276 HG23 0.07 -0.00 -0.30 -0.04 0.93 0.65 3kldB1 ILE 276 HD13 0.25 0.02 -0.19 -0.04 0.88 0.93 3kldB1 SER 277 H -0.02 -0.00 0.11 -0.55 8.46 8.01 3kldB1 SER 277 HA -0.08 0.42 0.72 -0.75 4.49 4.79 3kldB1 SER 277 HB2 0.08 0.08 -0.07 -0.04 3.95 3.99 3kldB1 SER 277 HB3 0.02 0.12 -0.66 -0.04 3.93 3.38 3kldB1 TYR 278 H 0.02 0.32 0.16 -0.55 8.29 8.23 3kldB1 TYR 278 HA 0.09 0.08 0.44 -0.75 4.56 4.40 3kldB1 TYR 278 HB2 0.07 0.03 0.11 -0.04 3.06 3.22 3kldB1 TYR 278 HB3 0.08 0.03 0.01 -0.04 2.98 3.06 3kldB1 TYR 278 HD2 0.08 -0.04 0.01 -0.04 7.15 7.15 3kldB1 TYR 278 HE2 0.04 0.08 -0.22 -0.04 6.85 6.71 3kldB1 HIS 279 H 0.23 0.09 -0.20 -0.55 8.41 7.98 3kldB1 HIS 279 HA 0.07 0.15 0.44 -0.75 4.63 4.55 3kldB1 HIS 279 HB2 0.05 0.05 0.06 -0.04 3.26 3.39 3kldB1 HIS 279 HB3 0.03 -0.10 0.05 -0.04 3.20 3.14 3kldB1 HIS 279 HD2 -0.00 -0.07 -0.13 -0.04 6.97 6.73 3kldB1 HIS 279 HE1 0.01 0.05 -0.04 -0.04 7.75 7.72 3kldB1 GLN 280 H 0.05 -0.02 -0.24 -0.55 8.47 7.72 3kldB1 GLN 280 HA -0.21 0.12 0.39 -0.75 4.36 3.90 3kldB1 GLN 280 HB2 -0.01 0.00 0.11 -0.04 2.15 2.21 3kldB1 GLN 280 HB3 -0.05 0.09 0.01 -0.04 2.02 2.03 3kldB1 GLN 280 HG2 -0.01 0.11 -0.03 -0.04 2.40 2.42 3kldB1 GLN 280 HG3 0.06 -0.11 0.03 -0.04 2.39 2.33 3kldB1 GLN 280 HE21 -0.03 0.42 -0.05 -0.04 6.97 7.27 3kldB1 GLN 280 HE22 -0.02 0.05 -0.14 -0.04 7.69 7.54 3kldB1 LEU 281 H -0.00 0.44 -0.28 -0.55 8.37 7.98 3kldB1 LEU 281 HA -0.01 0.05 0.25 -0.75 4.35 3.89 3kldB1 LEU 281 HB2 0.10 0.07 0.06 -0.04 1.64 1.82 3kldB1 LEU 281 HB3 -0.28 -0.06 -0.07 -0.04 1.64 1.19 3kldB1 LEU 281 HG -0.01 0.08 -0.18 -0.04 1.64 1.50 3kldB1 LEU 281 HD13 0.03 -0.04 -0.14 -0.04 0.93 0.73 3kldB1 LEU 281 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.66 3kldB1 GLU 282 H -0.06 0.38 -0.48 -0.55 8.60 7.90 3kldB1 GLU 282 HA 0.16 -0.03 0.31 -0.75 4.29 3.97 3kldB1 GLU 282 HB2 -0.12 0.30 0.13 -0.04 2.09 2.37 3kldB1 GLU 282 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 3kldB1 GLU 282 HG2 0.13 0.12 0.09 -0.04 2.34 2.64 3kldB1 GLU 282 HG3 0.09 -0.04 0.04 -0.04 2.34 2.38 3kldB1 ALA 283 H -0.26 0.45 -0.50 -0.55 8.40 7.55 3kldB1 ALA 283 HA -0.22 0.07 0.30 -0.75 4.34 3.74 3kldB1 ALA 283 HB3 -0.39 0.01 0.03 -0.04 1.41 1.03 3kldB1 PHE 284 H -0.42 0.20 -0.15 -0.55 8.34 7.41 3kldB1 PHE 284 HA -0.95 0.09 0.51 -0.75 4.62 3.51 3kldB1 PHE 284 HB2 -0.95 0.05 0.08 -0.04 3.15 2.28 3kldB1 PHE 284 HB3 -2.00 0.02 -0.10 -0.04 3.06 0.94 3kldB1 PHE 284 HD2 -1.20 0.01 -0.06 -0.04 7.28 5.99 3kldB1 PHE 284 HE2 -0.51 -0.04 -0.13 -0.04 7.38 6.66 3kldB1 PHE 284 HZ -0.68 -0.02 -0.14 -0.04 7.32 6.45 3kldB1 TYR 285 H -0.45 0.33 -0.14 -0.55 8.29 7.48 3kldB1 TYR 285 HA 0.11 0.15 0.38 -0.75 4.56 4.45 3kldB1 TYR 285 HB2 -0.01 -0.00 0.03 -0.04 3.06 3.04 3kldB1 TYR 285 HB3 0.02 0.10 0.10 -0.04 2.98 3.16 3kldB1 TYR 285 HD2 0.15 0.12 -0.23 -0.04 7.15 7.15 3kldB1 TYR 285 HE2 0.14 -0.12 -0.27 -0.04 6.85 6.56 3kldB1 SER 286 H -0.07 0.24 -0.58 -0.55 8.46 7.50 3kldB1 SER 286 HA 0.05 0.02 0.52 -0.75 4.49 4.33 3kldB1 SER 286 HB2 -0.05 0.10 0.03 -0.04 3.95 3.99 3kldB1 SER 286 HB3 0.06 -0.10 0.12 -0.04 3.93 3.97 3kldB1 ILE 287 H -0.00 0.38 -0.45 -0.55 8.25 7.62 3kldB1 ILE 287 HA 0.09 0.06 0.64 -0.75 4.18 4.22 3kldB1 ILE 287 HB 0.32 0.09 0.12 -0.04 1.89 2.39 3kldB1 ILE 287 HG12 -0.26 0.13 0.14 -0.04 1.49 1.46 3kldB1 ILE 287 HG13 -0.31 -0.17 0.05 -0.04 1.21 0.74 3kldB1 ILE 287 HG23 0.26 0.00 -0.05 -0.04 0.93 1.10 3kldB1 ILE 287 HD13 -0.12 -0.03 -0.08 -0.04 0.88 0.61 3kldB1 PHE 288 H 0.27 0.80 0.46 -0.55 8.34 9.31 3kldB1 PHE 288 HA 0.17 0.03 1.05 -0.75 4.62 5.11 3kldB1 PHE 288 HB2 -0.02 0.01 0.11 -0.04 3.15 3.21 3kldB1 PHE 288 HB3 0.17 0.02 0.14 -0.04 3.06 3.35 3kldB1 PHE 288 HD2 -0.04 0.05 -0.24 -0.04 7.28 7.01 3kldB1 PHE 288 HE2 -0.07 -0.02 -0.09 -0.04 7.38 7.16 3kldB1 PHE 288 HZ 0.19 -0.07 -0.05 -0.04 7.32 7.35 3kldB1 THR 289 H 0.24 0.89 0.29 -0.55 8.28 9.15 3kldB1 THR 289 HA 0.14 0.05 0.70 -0.75 4.39 4.52 3kldB1 THR 289 HB 0.05 0.04 0.03 -0.04 4.32 4.39 3kldB1 THR 289 HG23 0.05 0.01 -0.16 -0.04 1.22 1.07 3kldB1 THR 290 H -0.09 0.30 0.33 -0.55 8.28 8.28 3kldB1 THR 290 HA 0.08 0.32 0.93 -0.75 4.39 4.97 3kldB1 THR 290 HB 0.08 0.00 0.12 -0.04 4.32 4.49 3kldB1 THR 290 HG23 0.18 -0.03 -0.15 -0.04 1.22 1.18 3kldB1 GLU 291 H 0.04 0.38 0.38 -0.55 8.60 8.86 3kldB1 GLU 291 HA 0.11 0.21 0.87 -0.75 4.29 4.73 3kldB1 GLU 291 HB2 0.06 -0.05 -0.05 -0.04 2.09 2.01 3kldB1 GLU 291 HB3 0.11 0.01 0.04 -0.04 1.99 2.12 3kldB1 GLU 291 HG2 0.07 0.06 0.06 -0.04 2.34 2.49 3kldB1 GLU 291 HG3 0.04 -0.00 -0.44 -0.04 2.34 1.90 3kldB1 GLN 292 H 0.01 0.19 0.19 -0.55 8.47 8.32 3kldB1 GLN 292 HA -0.11 0.34 1.23 -0.75 4.36 5.06 3kldB1 GLN 292 HB2 -0.91 -0.05 0.10 -0.04 2.15 1.26 3kldB1 GLN 292 HB3 -0.36 0.08 0.07 -0.04 2.02 1.77 3kldB1 GLN 292 HG2 -0.15 0.05 -0.11 -0.04 2.40 2.16 3kldB1 GLN 292 HG3 -0.22 -0.03 -0.13 -0.04 2.39 1.97 3kldB1 GLN 292 HE21 -0.13 -0.01 -0.04 -0.04 6.97 6.76 3kldB1 GLN 292 HE22 -0.10 -0.01 -0.07 -0.04 7.69 7.48 3kldB1 GLN 293 H -0.07 0.67 0.30 -0.55 8.47 8.82 3kldB1 GLN 293 HA -0.02 0.14 0.50 -0.75 4.36 4.22 3kldB1 GLN 293 HB2 0.00 0.04 -0.02 -0.04 2.15 2.14 3kldB1 GLN 293 HB3 0.02 -0.08 0.16 -0.04 2.02 2.08 3kldB1 GLN 293 HG2 0.05 0.01 0.01 -0.04 2.40 2.42 3kldB1 GLN 293 HG3 0.02 -0.02 -0.36 -0.04 2.39 1.98 3kldB1 GLN 293 HE21 0.02 0.00 -0.09 -0.04 6.97 6.86 3kldB1 GLN 293 HE22 0.02 0.00 -0.18 -0.04 7.69 7.49 3kldB1 ASP 294 H 0.02 0.13 0.10 -0.55 8.40 8.11 3kldB1 ASP 294 HA 0.01 0.03 0.36 -0.75 4.63 4.28 3kldB1 ASP 294 HB2 0.05 -0.00 0.16 -0.04 2.71 2.87 3kldB1 ASP 294 HB3 0.05 0.01 0.17 -0.04 2.70 2.89 3kldB1 HIS 295 H -0.09 0.12 0.26 -0.55 8.41 8.15 3kldB1 HIS 295 HA -0.04 0.00 0.35 -0.75 4.63 4.19 3kldB1 HIS 295 HB2 -0.02 0.12 -0.26 -0.04 3.26 3.06 3kldB1 HIS 295 HB3 -0.02 -0.01 0.24 -0.04 3.20 3.37 3kldB1 HIS 295 HD2 -0.02 0.00 0.05 -0.04 6.97 6.95 3kldB1 HIS 295 HE1 -0.02 0.00 -0.00 -0.04 7.75 7.69 3kldB1 VAL 296 H -0.02 0.44 -0.49 -0.55 8.24 7.62 3kldB1 VAL 296 HA 0.00 0.19 0.66 -0.75 4.13 4.22 3kldB1 VAL 296 HB 0.00 0.04 -0.02 -0.04 2.12 2.10 3kldB1 VAL 296 HG13 0.02 0.05 -0.21 -0.04 0.97 0.80 3kldB1 VAL 296 HG23 -0.00 -0.04 -0.22 -0.04 0.95 0.65 3kldB1 LYS 297 H -0.02 0.23 0.16 -0.55 8.42 8.24 3kldB1 LYS 297 HA -0.03 0.34 1.02 -0.75 4.32 4.89 3kldB1 LYS 297 HB2 -0.04 -0.02 -0.02 -0.04 1.87 1.74 3kldB1 LYS 297 HB3 -0.02 -0.03 0.09 -0.04 1.79 1.79 3kldB1 LYS 297 HG2 0.01 0.00 -0.12 -0.04 1.46 1.31 3kldB1 LYS 297 HG3 0.00 0.05 -0.00 -0.04 1.46 1.47 3kldB1 LYS 297 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 3kldB1 LYS 297 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.54 3kldB1 LYS 297 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 3kldB1 LYS 297 HE3 0.08 0.01 -0.06 -0.04 2.99 2.98 3kldB1 SER 298 H 0.01 0.53 0.35 -0.55 8.46 8.80 3kldB1 SER 298 HA 0.00 0.17 0.99 -0.75 4.49 4.90 3kldB1 SER 298 HB2 0.01 0.07 -0.04 -0.04 3.95 3.95 3kldB1 SER 298 HB3 0.01 -0.00 -0.18 -0.04 3.93 3.71 3kldB1 VAL 299 H 0.01 0.14 0.18 -0.55 8.24 8.01 3kldB1 VAL 299 HA 0.09 0.28 1.03 -0.75 4.13 4.78 3kldB1 VAL 299 HB -0.01 -0.06 0.20 -0.04 2.12 2.21 3kldB1 VAL 299 HG13 0.09 0.02 -0.06 -0.04 0.97 0.98 3kldB1 VAL 299 HG23 -0.04 -0.00 0.01 -0.04 0.95 0.87 3kldB1 GLU 300 H 0.17 0.59 0.20 -0.55 8.60 9.00 3kldB1 GLU 300 HA -0.05 0.12 0.89 -0.75 4.29 4.50 3kldB1 GLU 300 HB2 0.07 0.05 -0.18 -0.04 2.09 1.99 3kldB1 GLU 300 HB3 0.04 0.02 0.00 -0.04 1.99 2.01 3kldB1 GLU 300 HG2 0.05 -0.08 -0.65 -0.04 2.34 1.62 3kldB1 GLU 300 HG3 0.05 -0.02 -0.22 -0.04 2.34 2.12 3kldB1 TYR 301 H -0.36 0.06 0.13 -0.55 8.29 7.56 3kldB1 TYR 301 HA -0.55 0.18 0.56 -0.75 4.56 3.99 3kldB1 TYR 301 HB2 -0.03 -0.08 0.01 -0.04 3.06 2.92 3kldB1 TYR 301 HB3 -0.11 0.19 0.00 -0.04 2.98 3.02 3kldB1 TYR 301 HD2 -0.32 0.07 0.03 -0.04 7.15 6.89 3kldB1 TYR 301 HE2 0.09 -0.02 0.00 -0.04 6.85 6.88 3kldB1 LEU 302 H 0.07 0.77 0.27 -0.55 8.37 8.93 3kldB1 LEU 302 HA 0.08 0.07 0.75 -0.75 4.35 4.49 3kldB1 LEU 302 HB2 0.16 -0.05 -0.40 -0.04 1.64 1.32 3kldB1 LEU 302 HB3 0.34 0.09 -0.19 -0.04 1.64 1.84 3kldB1 LEU 302 HG 0.33 -0.03 -0.23 -0.04 1.64 1.67 3kldB1 LEU 302 HD13 -0.17 0.05 -0.16 -0.04 0.93 0.60 3kldB1 LEU 302 HD23 0.20 -0.02 -0.36 -0.04 0.89 0.67 3kldB1 ARG 303 H -0.00 0.31 0.01 -0.55 8.46 8.23 3kldB1 ARG 303 HA 0.12 0.24 0.79 -0.75 4.34 4.73 3kldB1 ARG 303 HB2 0.18 -0.00 0.04 -0.04 1.90 2.07 3kldB1 ARG 303 HB3 0.18 0.06 -0.33 -0.04 1.80 1.67 3kldB1 ARG 303 HG2 0.08 0.02 -0.14 -0.04 1.67 1.59 3kldB1 ARG 303 HG3 0.04 -0.01 -0.27 -0.04 1.67 1.39 3kldB1 ARG 303 HD2 0.03 0.00 -0.06 -0.04 3.22 3.15 3kldB1 ARG 303 HD3 0.10 -0.02 -0.12 -0.04 3.22 3.14 3kldB1 ASN 304 H 0.05 0.50 0.17 -0.55 8.53 8.71 3kldB1 ASN 304 HA 0.17 0.14 0.51 -0.75 4.76 4.82 3kldB1 ASN 304 HB2 -0.14 0.10 -0.12 -0.04 2.88 2.68 3kldB1 ASN 304 HB3 -0.37 0.00 0.22 -0.04 2.79 2.61 3kldB1 ASN 304 HD21 -0.01 -0.09 -0.08 -0.04 7.03 6.81 3kldB1 ASN 304 HD22 -0.03 0.04 -0.11 -0.04 7.74 7.60 3kldB1 ASN 305 H -0.56 0.13 -0.13 -0.55 8.53 7.42 3kldB1 ASN 305 HA -1.24 0.13 0.61 -0.75 4.76 3.52 3kldB1 ASN 305 HB2 -0.89 0.14 0.23 -0.04 2.88 2.32 3kldB1 ASN 305 HB3 -0.68 -0.04 -0.03 -0.04 2.79 2.00 3kldB1 ASN 305 HD21 -1.31 -0.00 0.22 -0.04 7.03 5.90 3kldB1 ASN 305 HD22 -0.60 0.40 0.34 -0.04 7.74 7.84 3kldB1 PHE 306 H -0.82 0.57 -0.02 -0.55 8.34 7.51 3kldB1 PHE 306 HA -0.09 0.12 0.90 -0.75 4.62 4.79 3kldB1 PHE 306 HB2 -0.09 0.04 -0.18 -0.04 3.15 2.88 3kldB1 PHE 306 HB3 -0.07 0.07 -0.32 -0.04 3.06 2.70 3kldB1 PHE 306 HD2 -0.06 0.04 -0.41 -0.04 7.28 6.81 3kldB1 PHE 306 HE2 -0.00 -0.07 -0.05 -0.04 7.38 7.22 3kldB1 PHE 306 HZ 0.01 -0.11 -0.04 -0.04 7.32 7.14 3kldB1 ARG 307 H 0.17 0.08 0.14 -0.55 8.46 8.30 3kldB1 ARG 307 HA 0.04 0.13 0.81 -0.75 4.34 4.56 3kldB1 ARG 307 HB2 0.31 0.11 0.15 -0.04 1.90 2.44 3kldB1 ARG 307 HB3 0.08 -0.10 0.18 -0.04 1.80 1.92 3kldB1 ARG 307 HG2 -0.10 0.33 -0.13 -0.04 1.67 1.73 3kldB1 ARG 307 HG3 -0.41 -0.13 0.09 -0.04 1.67 1.17 3kldB1 ARG 307 HD2 0.35 0.04 0.00 -0.04 3.22 3.57 3kldB1 ARG 307 HD3 0.07 0.24 0.16 -0.04 3.22 3.65 3kldB1 PRO 308 HA 0.06 0.02 0.39 -0.51 4.44 4.39 3kldB1 PRO 308 HB2 -0.10 0.10 -0.09 -0.04 2.28 2.15 3kldB1 PRO 308 HB3 -0.04 -0.06 0.09 -0.04 2.02 1.97 3kldB1 PRO 308 HG2 -0.19 -0.05 0.05 -0.04 2.03 1.80 3kldB1 PRO 308 HG3 -0.08 0.03 0.10 -0.04 2.03 2.03 3kldB1 PRO 308 HD2 -0.31 0.09 0.18 -0.04 3.68 3.60 3kldB1 PRO 308 HD3 -0.19 0.20 0.33 -0.04 3.65 3.94 3kldB1 GLN 309 H -0.04 -0.03 0.09 -0.55 8.47 7.94 3kldB1 GLN 309 HA -0.10 0.30 0.24 -0.75 4.36 4.05 3kldB1 GLN 309 HB2 -0.07 -0.10 0.01 -0.04 2.15 1.95 3kldB1 GLN 309 HB3 -0.09 -0.08 -0.01 -0.04 2.02 1.80 3kldB1 GLN 309 HG2 -0.15 -0.03 -0.45 -0.04 2.40 1.73 3kldB1 GLN 309 HG3 -0.09 0.12 -0.13 -0.04 2.39 2.24 3kldB1 GLN 309 HE21 -0.08 -0.18 -0.36 -0.04 6.97 6.30 3kldB1 GLN 309 HE22 -0.09 0.52 -0.29 -0.04 7.69 7.79 3kldB1 GLN 310 H -0.08 0.45 0.28 -0.55 8.47 8.57 3kldB1 GLN 310 HA -0.04 0.12 0.64 -0.75 4.36 4.33 3kldB1 GLN 310 HB2 -0.02 0.09 -0.36 -0.04 2.15 1.82 3kldB1 GLN 310 HB3 -0.00 -0.06 -0.09 -0.04 2.02 1.82 3kldB1 GLN 310 HG2 -0.05 0.11 -0.45 -0.04 2.40 1.98 3kldB1 GLN 310 HG3 0.01 -0.03 -0.38 -0.04 2.39 1.94 3kldB1 GLN 310 HE21 -0.11 -0.13 -0.20 -0.04 6.97 6.49 3kldB1 GLN 310 HE22 -0.09 0.46 -0.30 -0.04 7.69 7.72 3kldB1 ALA 311 H -0.02 0.16 0.09 -0.55 8.40 8.09 3kldB1 ALA 311 HA -0.04 0.04 0.54 -0.75 4.34 4.13 3kldB1 ALA 311 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.44 3kldB1 LEU 312 H -0.04 0.07 0.20 -0.55 8.37 8.05 3kldB1 LEU 312 HA -0.06 0.14 0.38 -0.75 4.35 4.06 3kldB1 LEU 312 HB2 -0.06 -0.11 0.20 -0.04 1.64 1.64 3kldB1 LEU 312 HB3 -0.05 0.19 -0.04 -0.04 1.64 1.69 3kldB1 LEU 312 HG -0.13 -0.01 0.05 -0.04 1.64 1.51 3kldB1 LEU 312 HD13 -0.08 0.01 0.04 -0.04 0.93 0.86 3kldB1 LEU 312 HD23 -0.16 0.02 -0.09 -0.04 0.89 0.62 3kldB1 ASN 313 H -0.01 -0.05 -0.08 -0.55 8.53 7.84 3kldB1 ASN 313 HA 0.01 -0.03 0.33 -0.75 4.76 4.31 3kldB1 ASN 313 HB2 0.07 0.31 0.22 -0.04 2.88 3.44 3kldB1 ASN 313 HB3 0.06 -0.09 0.24 -0.04 2.79 2.96 3kldB1 ASN 313 HD21 0.04 -0.09 0.03 -0.04 7.03 6.97 3kldB1 ASN 313 HD22 0.09 0.73 0.11 -0.04 7.74 8.63 3kldB1 ASP 314 H 0.07 0.18 0.25 -0.55 8.40 8.35 3kldB1 ASP 314 HA 0.01 0.07 0.32 -0.75 4.63 4.28 3kldB1 ASP 314 HB2 0.06 -0.02 0.17 -0.04 2.71 2.87 3kldB1 ASP 314 HB3 0.06 -0.05 0.12 -0.04 2.70 2.79 3kldB1 ARG 315 H -0.04 0.36 -0.53 -0.55 8.46 7.70 3kldB1 ARG 315 HA -0.03 0.04 0.49 -0.75 4.34 4.08 3kldB1 ARG 315 HB2 -0.05 0.02 0.03 -0.04 1.90 1.86 3kldB1 ARG 315 HB3 -0.01 -0.00 0.04 -0.04 1.80 1.79 3kldB1 ARG 315 HG2 -0.37 -0.08 0.04 -0.04 1.67 1.22 3kldB1 ARG 315 HG3 -0.26 -0.04 0.12 -0.04 1.67 1.45 3kldB1 ARG 315 HD2 0.04 0.01 0.10 -0.04 3.22 3.34 3kldB1 ARG 315 HD3 -0.46 -0.04 0.10 -0.04 3.22 2.79 3kldB1 VAL 316 H 0.01 0.15 0.25 -0.55 8.24 8.10 3kldB1 VAL 316 HA -0.02 0.20 0.97 -0.75 4.13 4.52 3kldB1 VAL 316 HB -0.01 0.07 0.18 -0.04 2.12 2.32 3kldB1 VAL 316 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 3kldB1 VAL 316 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.74 3kldB1 VAL 317 H -0.01 0.17 0.17 -0.55 8.24 8.02 3kldB1 VAL 317 HA 0.11 0.26 1.02 -0.75 4.13 4.77 3kldB1 VAL 317 HB -0.03 -0.06 0.06 -0.04 2.12 2.04 3kldB1 VAL 317 HG13 0.09 0.03 -0.12 -0.04 0.97 0.94 3kldB1 VAL 317 HG23 -0.19 -0.01 -0.07 -0.04 0.95 0.64 3kldB1 SER 318 H 0.17 0.77 0.43 -0.55 8.46 9.28 3kldB1 SER 318 HA 0.02 0.23 0.97 -0.75 4.49 4.96 3kldB1 SER 318 HB2 0.23 -0.02 0.13 -0.04 3.95 4.24 3kldB1 SER 318 HB3 -0.08 0.09 0.03 -0.04 3.93 3.92 3kldB1 LYS 319 H -0.06 0.76 0.33 -0.55 8.42 8.90 3kldB1 LYS 319 HA -0.11 0.13 1.02 -0.75 4.32 4.60 3kldB1 LYS 319 HB2 0.22 -0.08 -0.08 -0.04 1.87 1.88 3kldB1 LYS 319 HB3 0.06 0.07 -0.18 -0.04 1.79 1.70 3kldB1 LYS 319 HG2 -0.11 0.16 -0.29 -0.04 1.46 1.19 3kldB1 LYS 319 HG3 -0.20 -0.11 -0.09 -0.04 1.46 1.02 3kldB1 LYS 319 HD2 0.14 -0.01 -0.03 -0.04 1.69 1.75 3kldB1 LYS 319 HD3 0.02 0.07 -0.11 -0.04 1.68 1.62 3kldB1 LYS 319 HE2 0.04 -0.10 -0.06 -0.04 2.99 2.83 3kldB1 LYS 319 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.90 3kldB1 SER 320 H -0.48 0.55 0.27 -0.55 8.46 8.26 3kldB1 SER 320 HA -0.21 0.20 0.53 -0.75 4.49 4.26 3kldB1 SER 320 HB2 -0.42 0.01 0.14 -0.04 3.95 3.64 3kldB1 SER 320 HB3 -1.36 0.02 0.11 -0.04 3.93 2.66