============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 3 0.900 55.260 -6.929 -9.279 -99.200 -91.000 TRP 14 1.040 35.587 0.610 -19.064 -99.200 -91.000 TRP6 14 1.020 33.753 -0.882 -19.102 -99.200 -91.000 PHE 19 1.000 45.545 -8.051 -23.141 -99.200 -91.000 TYR 24 0.840 52.731 -9.589 -12.619 -99.200 -91.000 HIS 26 0.900 52.248 -20.913 -12.641 -99.200 -91.000 TYR 35 0.840 39.192 -17.603 -4.262 -99.200 -91.000 PHE 38 1.000 31.427 -16.204 -8.167 -99.200 -91.000 PHE 47 1.000 23.564 -16.792 -4.281 -99.200 -91.000 PHE 54 1.000 34.801 -19.511 -7.658 -99.200 -91.000 TYR 57 0.840 32.001 -24.523 -13.369 -99.200 -91.000 HIS 64 0.900 36.492 -28.836 -20.469 -99.200 -91.000 TYR 65 0.840 36.687 -19.907 -22.043 -99.200 -91.000 HIS 66 0.900 39.265 -25.111 -28.141 -99.200 -91.000 TYR 71 0.840 38.502 -11.455 -28.851 -99.200 -91.000 HIS 72 0.900 36.076 -15.523 -29.903 -99.200 -91.000 HIS 76 0.900 36.181 -12.441 -25.273 -99.200 -91.000 HIS 85 0.900 33.035 -6.743 -9.627 -99.200 -91.000 PHE 97 1.000 20.364 -5.595 -12.347 -99.200 -91.000 PHE 107 1.000 27.951 -20.389 -14.216 -99.200 -91.000 HIS 112 0.900 31.356 -14.412 -23.153 -99.200 -91.000 HIS 116 0.900 34.786 -19.191 -30.465 -99.200 -91.000 PHE 123 1.000 35.800 -23.282 -40.637 -99.200 -91.000 TYR 135 0.840 23.757 -27.046 -29.751 -99.200 -91.000 HIS 144 0.900 30.127 -26.988 -27.666 -99.200 -91.000 HIS 145 0.900 30.564 -20.649 -26.762 -99.200 -91.000 PHE 150 1.000 23.856 -23.772 -16.939 -99.200 -91.000 HIS 157 0.900 35.582 -33.384 -4.872 -99.200 -91.000 PHE 161 1.000 25.515 -22.559 -10.626 -99.200 -91.000 HIS 188 0.900 24.347 -4.922 -32.094 -99.200 -91.000 TYR 215 0.840 13.288 -13.016 -15.153 -99.200 -91.000 HIS 227 0.900 25.374 -7.539 -27.597 -99.200 -91.000 TYR 241 0.840 39.766 -0.656 -30.025 -99.200 -91.000 TRP 244 1.040 41.064 -6.557 -25.306 -99.200 -91.000 TRP6 244 1.020 41.303 -8.743 -24.426 -99.200 -91.000 PHE 252 1.000 36.928 -12.462 -36.929 -99.200 -91.000 PHE 253 1.000 43.762 -11.146 -41.538 -99.200 -91.000 HIS 273 0.900 48.531 -9.164 -49.777 -99.200 -91.000 PHE 284 1.000 33.437 -4.655 -33.678 -99.200 -91.000 TYR 287 0.840 27.728 0.949 -40.984 -99.200 -91.000 HIS 290 0.900 28.680 6.291 -30.721 -99.200 -91.000 TRP 293 1.040 29.704 -0.005 -25.188 -99.200 -91.000 TRP6 293 1.020 29.748 -0.023 -22.827 -99.200 -91.000 TRP 296 1.040 25.419 0.633 -20.280 -99.200 -91.000 TRP6 296 1.020 24.113 -1.155 -19.448 -99.200 -91.000 TRP 317 1.040 45.402 6.622 -32.382 -99.200 -91.000 TRP6 317 1.020 46.032 4.400 -32.887 -99.200 -91.000 TYR 318 0.840 42.265 1.013 -34.417 -99.200 -91.000 PHE 344 1.000 31.445 -9.398 -37.071 -99.200 -91.000 PHE 346 1.000 26.773 -9.484 -46.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kktA1 GLU 163 HA 0.00 0.07 0.23 -0.75 4.29 3.85 3kktA1 GLU 163 HB2 -0.01 -0.12 0.09 -0.04 2.09 2.02 3kktA1 GLU 163 HB3 0.00 0.07 0.04 -0.04 1.99 2.06 3kktA1 GLU 163 HG2 0.04 0.06 0.05 -0.04 2.34 2.44 3kktA1 GLU 163 HG3 0.05 0.08 0.08 -0.04 2.34 2.50 3kktA1 ASP 164 H -0.06 0.04 0.19 -0.55 8.40 8.02 3kktA1 ASP 164 HA -0.07 0.21 0.87 -0.75 4.63 4.89 3kktA1 ASP 164 HB2 -0.08 0.04 -0.00 -0.04 2.71 2.63 3kktA1 ASP 164 HB3 -0.18 0.01 0.03 -0.04 2.70 2.52 3kktA1 HIS 165 H -0.13 0.09 0.17 -0.55 8.41 8.00 3kktA1 HIS 165 HA -0.24 0.11 0.61 -0.75 4.63 4.35 3kktA1 HIS 165 HB2 -0.85 0.06 0.13 -0.04 3.26 2.56 3kktA1 HIS 165 HB3 -1.49 0.03 -0.02 -0.04 3.20 1.67 3kktA1 HIS 165 HD2 -0.14 0.01 0.04 -0.04 6.97 6.84 3kktA1 HIS 165 HE1 -0.04 0.02 -0.00 -0.04 7.75 7.69 3kktA1 LEU 166 H -0.09 0.23 -0.23 -0.55 8.37 7.73 3kktA1 LEU 166 HA 0.08 0.04 0.39 -0.75 4.35 4.10 3kktA1 LEU 166 HB2 0.08 0.19 0.03 -0.04 1.64 1.90 3kktA1 LEU 166 HB3 0.02 0.04 -0.09 -0.04 1.64 1.58 3kktA1 LEU 166 HG 0.06 -0.06 -0.20 -0.04 1.64 1.40 3kktA1 LEU 166 HD13 0.12 0.01 -0.24 -0.04 0.93 0.78 3kktA1 LEU 166 HD23 0.05 0.04 -0.06 -0.04 0.89 0.87 3kktA1 ALA 167 H -0.03 0.14 -0.46 -0.55 8.40 7.51 3kktA1 ALA 167 HA 0.01 0.07 0.27 -0.75 4.34 3.94 3kktA1 ALA 167 HB3 -0.02 0.07 0.04 -0.04 1.41 1.45 3kktA1 LYS 168 H -0.05 0.27 -0.27 -0.55 8.42 7.81 3kktA1 LYS 168 HA -0.01 0.08 0.38 -0.75 4.32 4.02 3kktA1 LYS 168 HB2 -0.06 0.02 0.09 -0.04 1.87 1.88 3kktA1 LYS 168 HB3 -0.03 0.06 0.10 -0.04 1.79 1.88 3kktA1 LYS 168 HG2 0.02 -0.01 -0.15 -0.04 1.46 1.28 3kktA1 LYS 168 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 3kktA1 LYS 168 HD2 -0.04 0.01 0.00 -0.04 1.69 1.63 3kktA1 LYS 168 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3kktA1 LYS 168 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 3kktA1 LYS 168 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3kktA1 GLU 169 H 0.03 0.39 -0.28 -0.55 8.60 8.19 3kktA1 GLU 169 HA 0.06 0.04 0.46 -0.75 4.29 4.09 3kktA1 GLU 169 HB2 0.12 0.13 0.07 -0.04 2.09 2.37 3kktA1 GLU 169 HB3 0.10 0.08 -0.01 -0.04 1.99 2.12 3kktA1 GLU 169 HG2 0.13 -0.10 -0.10 -0.04 2.34 2.23 3kktA1 GLU 169 HG3 0.08 -0.05 0.01 -0.04 2.34 2.33 3kktA1 LEU 170 H 0.04 0.49 -0.26 -0.55 8.37 8.10 3kktA1 LEU 170 HA 0.05 0.02 0.40 -0.75 4.35 4.07 3kktA1 LEU 170 HB2 0.04 0.13 0.05 -0.04 1.64 1.81 3kktA1 LEU 170 HB3 0.04 -0.04 0.11 -0.04 1.64 1.71 3kktA1 LEU 170 HG 0.06 0.21 -0.03 -0.04 1.64 1.83 3kktA1 LEU 170 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 3kktA1 LEU 170 HD23 0.05 -0.03 -0.11 -0.04 0.89 0.77 3kktA1 GLU 171 H 0.04 0.30 -0.82 -0.55 8.60 7.57 3kktA1 GLU 171 HA 0.04 0.09 0.60 -0.75 4.29 4.26 3kktA1 GLU 171 HB2 0.03 0.20 0.09 -0.04 2.09 2.37 3kktA1 GLU 171 HB3 0.03 -0.06 0.04 -0.04 1.99 1.96 3kktA1 GLU 171 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 3kktA1 GLU 171 HG3 0.02 0.17 0.06 -0.04 2.34 2.55 3kktA1 ASP 172 H 0.05 0.42 -0.20 -0.55 8.40 8.13 3kktA1 ASP 172 HA 0.07 0.14 0.59 -0.75 4.63 4.67 3kktA1 ASP 172 HB2 0.06 0.01 0.02 -0.04 2.71 2.75 3kktA1 ASP 172 HB3 0.07 -0.09 -0.01 -0.04 2.70 2.63 3kktA1 LEU 173 H 0.06 0.31 -0.76 -0.55 8.37 7.43 3kktA1 LEU 173 HA 0.07 0.00 0.27 -0.75 4.35 3.94 3kktA1 LEU 173 HB2 0.04 0.11 0.09 -0.04 1.64 1.85 3kktA1 LEU 173 HB3 0.08 0.00 0.05 -0.04 1.64 1.72 3kktA1 LEU 173 HG 0.03 0.04 -0.30 -0.04 1.64 1.36 3kktA1 LEU 173 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.77 3kktA1 LEU 173 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 3kktA1 ASN 174 H 0.13 0.14 -0.22 -0.55 8.53 8.03 3kktA1 ASN 174 HA 0.24 0.15 0.42 -0.75 4.76 4.82 3kktA1 ASN 174 HB2 0.10 -0.01 -0.01 -0.04 2.88 2.92 3kktA1 ASN 174 HB3 0.09 0.04 0.13 -0.04 2.79 3.00 3kktA1 ASN 174 HD21 0.10 0.01 0.01 -0.04 7.03 7.10 3kktA1 ASN 174 HD22 0.08 -0.01 0.01 -0.04 7.74 7.78 3kktA1 LYS 175 H 0.13 0.53 -0.75 -0.55 8.42 7.78 3kktA1 LYS 175 HA 0.17 0.17 0.91 -0.75 4.32 4.82 3kktA1 LYS 175 HB2 0.10 0.17 0.04 -0.04 1.87 2.13 3kktA1 LYS 175 HB3 0.13 -0.27 -0.00 -0.04 1.79 1.60 3kktA1 LYS 175 HG2 0.10 0.00 -0.02 -0.04 1.46 1.50 3kktA1 LYS 175 HG3 0.09 0.02 -0.27 -0.04 1.46 1.25 3kktA1 LYS 175 HD2 0.06 0.04 -0.05 -0.04 1.69 1.71 3kktA1 LYS 175 HD3 0.07 -0.00 -0.04 -0.04 1.68 1.67 3kktA1 LYS 175 HE2 0.06 0.02 -0.04 -0.04 2.99 2.98 3kktA1 LYS 175 HE3 0.08 -0.10 -0.04 -0.04 2.99 2.89 3kktA1 TRP 176 H 0.34 0.16 0.17 -0.55 7.97 8.09 3kktA1 TRP 176 HA 0.04 0.17 0.54 -0.75 4.62 4.62 3kktA1 TRP 176 HB2 0.03 0.04 0.14 -0.04 3.23 3.40 3kktA1 TRP 176 HB3 0.01 -0.05 0.06 -0.04 3.23 3.21 3kktA1 TRP 176 HD1 -0.05 -0.06 -0.05 -0.04 7.22 7.02 3kktA1 TRP 176 HE1 -0.22 0.22 -0.21 -0.04 10.20 9.95 3kktA1 TRP 176 HE3 0.05 0.00 -0.02 -0.04 7.59 7.59 3kktA1 TRP 176 HZ2 -0.40 0.03 -0.06 -0.04 7.44 6.96 3kktA1 TRP 176 HZ3 0.10 0.12 0.00 -0.04 7.13 7.31 3kktA1 TRP 176 HH2 0.33 0.03 -0.10 -0.04 7.19 7.41 3kktA1 GLY 177 H 0.20 0.05 -0.11 -0.55 8.43 8.02 3kktA1 GLY 177 HA2 0.08 0.04 0.37 -0.51 4.01 4.00 3kktA1 GLY 177 HA3 0.10 -0.01 0.28 -0.51 4.01 3.88 3kktA1 LEU 178 H 0.04 0.32 -0.79 -0.55 8.37 7.40 3kktA1 LEU 178 HA 0.05 -0.03 0.42 -0.75 4.35 4.04 3kktA1 LEU 178 HB2 0.05 0.35 -0.03 -0.04 1.64 1.97 3kktA1 LEU 178 HB3 0.01 0.05 0.01 -0.04 1.64 1.67 3kktA1 LEU 178 HG 0.04 -0.11 -0.33 -0.04 1.64 1.19 3kktA1 LEU 178 HD13 0.05 -0.00 -0.30 -0.04 0.93 0.64 3kktA1 LEU 178 HD23 0.01 -0.02 -0.19 -0.04 0.89 0.65 3kktA1 ASN 179 H 0.05 0.18 0.14 -0.55 8.53 8.35 3kktA1 ASN 179 HA 0.08 0.15 0.77 -0.75 4.76 5.00 3kktA1 ASN 179 HB2 0.05 0.14 0.11 -0.04 2.88 3.14 3kktA1 ASN 179 HB3 0.06 -0.02 0.24 -0.04 2.79 3.03 3kktA1 ASN 179 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.95 3kktA1 ASN 179 HD22 0.01 0.06 -0.02 -0.04 7.74 7.76 3kktA1 ILE 180 H 0.04 0.40 0.08 -0.55 8.25 8.22 3kktA1 ILE 180 HA -0.01 0.07 0.23 -0.75 4.18 3.71 3kktA1 ILE 180 HB -0.01 0.15 0.02 -0.04 1.89 2.01 3kktA1 ILE 180 HG12 -0.06 0.06 -0.13 -0.04 1.49 1.32 3kktA1 ILE 180 HG13 -0.10 -0.10 -0.03 -0.04 1.21 0.93 3kktA1 ILE 180 HG23 -0.12 0.01 -0.06 -0.04 0.93 0.72 3kktA1 ILE 180 HD13 -0.03 0.02 -0.11 -0.04 0.88 0.73 3kktA1 PHE 181 H 0.07 0.11 -0.24 -0.55 8.34 7.74 3kktA1 PHE 181 HA -0.14 0.09 0.44 -0.75 4.62 4.25 3kktA1 PHE 181 HB2 -0.17 -0.01 0.02 -0.04 3.15 2.94 3kktA1 PHE 181 HB3 -0.19 0.06 -0.01 -0.04 3.06 2.88 3kktA1 PHE 181 HD2 -0.29 -0.02 0.03 -0.04 7.28 6.96 3kktA1 PHE 181 HE2 -0.96 0.04 -0.01 -0.04 7.38 6.41 3kktA1 PHE 181 HZ -2.20 0.01 -0.12 -0.04 7.32 4.98 3kktA1 ASN 182 H 0.07 0.27 -0.25 -0.55 8.53 8.07 3kktA1 ASN 182 HA -0.08 0.10 0.55 -0.75 4.76 4.57 3kktA1 ASN 182 HB2 0.09 0.16 0.14 -0.04 2.88 3.22 3kktA1 ASN 182 HB3 0.14 0.01 0.01 -0.04 2.79 2.91 3kktA1 ASN 182 HD21 0.03 0.01 0.02 -0.04 7.03 7.04 3kktA1 ASN 182 HD22 0.07 0.03 0.05 -0.04 7.74 7.85 3kktA1 VAL 183 H 0.04 0.31 -0.11 -0.55 8.24 7.93 3kktA1 VAL 183 HA 0.16 0.05 0.40 -0.75 4.13 3.98 3kktA1 VAL 183 HB 0.08 0.02 -0.03 -0.04 2.12 2.16 3kktA1 VAL 183 HG13 0.03 0.05 -0.03 -0.04 0.97 0.98 3kktA1 VAL 183 HG23 0.03 0.01 -0.18 -0.04 0.95 0.76 3kktA1 ALA 184 H -0.05 0.42 -0.36 -0.55 8.40 7.86 3kktA1 ALA 184 HA -0.05 -0.05 0.43 -0.75 4.34 3.92 3kktA1 ALA 184 HB3 -0.09 0.08 0.09 -0.04 1.41 1.45 3kktA1 GLY 185 H -0.15 0.37 -0.20 -0.55 8.43 7.91 3kktA1 GLY 185 HA2 -0.15 0.02 0.39 -0.51 4.01 3.76 3kktA1 GLY 185 HA3 -0.35 0.08 0.31 -0.51 4.01 3.54 3kktA1 TYR 186 H -0.09 0.29 -0.34 -0.55 8.29 7.60 3kktA1 TYR 186 HA 0.04 0.18 0.77 -0.75 4.56 4.79 3kktA1 TYR 186 HB2 0.04 0.03 -0.03 -0.04 3.06 3.06 3kktA1 TYR 186 HB3 0.05 -0.05 0.09 -0.04 2.98 3.04 3kktA1 TYR 186 HD2 0.02 0.04 -0.14 -0.04 7.15 7.03 3kktA1 TYR 186 HE2 -0.09 -0.01 -0.05 -0.04 6.85 6.66 3kktA1 SER 187 H 0.05 0.32 -0.34 -0.55 8.46 7.95 3kktA1 SER 187 HA 0.08 0.19 0.75 -0.75 4.49 4.76 3kktA1 SER 187 HB2 0.03 -0.01 -0.09 -0.04 3.95 3.85 3kktA1 SER 187 HB3 0.05 0.05 -0.02 -0.04 3.93 3.96 3kktA1 HIS 188 H 0.12 0.17 -0.44 -0.55 8.41 7.72 3kktA1 HIS 188 HA -0.00 0.06 0.24 -0.75 4.63 4.17 3kktA1 HIS 188 HB2 0.01 -0.01 -0.27 -0.04 3.26 2.95 3kktA1 HIS 188 HB3 -0.01 0.09 0.19 -0.04 3.20 3.43 3kktA1 HIS 188 HD2 0.01 0.01 0.01 -0.04 6.97 6.96 3kktA1 HIS 188 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69 3kktA1 ASN 189 H -0.03 0.23 -0.08 -0.55 8.53 8.10 3kktA1 ASN 189 HA -0.06 -0.01 0.26 -0.75 4.76 4.20 3kktA1 ASN 189 HB2 -0.14 -0.05 -0.21 -0.04 2.88 2.44 3kktA1 ASN 189 HB3 -0.10 0.12 0.22 -0.04 2.79 2.99 3kktA1 ASN 189 HD21 -0.05 -0.00 0.02 -0.04 7.03 6.95 3kktA1 ASN 189 HD22 -0.09 0.02 0.01 -0.04 7.74 7.64 3kktA1 ARG 190 H -0.01 0.05 -0.38 -0.55 8.46 7.57 3kktA1 ARG 190 HA -0.03 0.11 0.66 -0.75 4.34 4.33 3kktA1 ARG 190 HB2 0.02 0.21 -0.38 -0.04 1.90 1.72 3kktA1 ARG 190 HB3 0.01 0.02 0.12 -0.04 1.80 1.91 3kktA1 ARG 190 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 3kktA1 ARG 190 HG3 -0.02 -0.15 0.07 -0.04 1.67 1.52 3kktA1 ARG 190 HD2 0.01 0.14 -0.07 -0.04 3.22 3.26 3kktA1 ARG 190 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.15 3kktA1 PRO 191 HA -0.01 0.12 0.18 -0.51 4.44 4.22 3kktA1 PRO 191 HB2 -0.07 0.05 -0.09 -0.04 2.28 2.13 3kktA1 PRO 191 HB3 -0.05 0.03 -0.02 -0.04 2.02 1.94 3kktA1 PRO 191 HG2 -0.10 0.02 -0.15 -0.04 2.03 1.75 3kktA1 PRO 191 HG3 -0.09 0.05 -0.03 -0.04 2.03 1.92 3kktA1 PRO 191 HD2 -0.07 0.18 -0.08 -0.04 3.68 3.67 3kktA1 PRO 191 HD3 -0.05 0.09 -0.12 -0.04 3.65 3.53 3kktA1 LEU 192 H -0.08 0.16 -0.19 -0.55 8.37 7.71 3kktA1 LEU 192 HA -0.07 0.09 0.51 -0.75 4.35 4.12 3kktA1 LEU 192 HB2 -0.20 0.12 0.07 -0.04 1.64 1.60 3kktA1 LEU 192 HB3 -0.13 -0.02 0.08 -0.04 1.64 1.53 3kktA1 LEU 192 HG -0.08 -0.02 -0.29 -0.04 1.64 1.21 3kktA1 LEU 192 HD13 -0.10 -0.03 -0.19 -0.04 0.93 0.57 3kktA1 LEU 192 HD23 -0.16 0.02 -0.05 -0.04 0.89 0.66 3kktA1 THR 193 H -0.05 0.16 -0.11 -0.55 8.28 7.73 3kktA1 THR 193 HA -0.05 0.06 0.38 -0.75 4.39 4.02 3kktA1 THR 193 HB -0.03 0.12 0.05 -0.04 4.32 4.42 3kktA1 THR 193 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.05 3kktA1 CYS 194 H 0.01 0.32 -0.27 -0.55 8.50 8.01 3kktA1 CYS 194 HA 0.07 0.04 0.33 -0.75 4.58 4.27 3kktA1 CYS 194 HB2 0.03 0.13 0.07 -0.04 2.97 3.15 3kktA1 CYS 194 HB3 0.03 0.04 0.10 -0.04 2.97 3.09 3kktA1 ILE 195 H 0.03 0.65 -0.05 -0.55 8.25 8.33 3kktA1 ILE 195 HA 0.06 0.01 0.36 -0.75 4.18 3.85 3kktA1 ILE 195 HB 0.01 0.09 0.14 -0.04 1.89 2.09 3kktA1 ILE 195 HG12 -0.00 0.04 -0.01 -0.04 1.49 1.48 3kktA1 ILE 195 HG13 0.01 -0.04 0.06 -0.04 1.21 1.20 3kktA1 ILE 195 HG23 0.01 0.03 -0.01 -0.04 0.93 0.92 3kktA1 ILE 195 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 3kktA1 MET 196 H 0.09 0.64 -0.23 -0.55 8.47 8.42 3kktA1 MET 196 HA 0.22 0.01 0.44 -0.75 4.52 4.44 3kktA1 MET 196 HB2 0.09 0.09 0.13 -0.04 2.15 2.42 3kktA1 MET 196 HB3 0.18 -0.07 -0.04 -0.04 2.03 2.06 3kktA1 MET 196 HG2 0.05 0.08 0.04 -0.04 2.63 2.75 3kktA1 MET 196 HG3 0.01 -0.04 -0.07 -0.04 2.56 2.42 3kktA1 MET 196 HE3 0.26 -0.01 -0.14 -0.04 2.10 2.17 3kktA1 TYR 197 H 0.33 0.68 -0.12 -0.55 8.29 8.64 3kktA1 TYR 197 HA -0.02 -0.03 0.46 -0.75 4.56 4.21 3kktA1 TYR 197 HB2 0.24 0.10 0.11 -0.04 3.06 3.46 3kktA1 TYR 197 HB3 0.09 0.12 0.10 -0.04 2.98 3.24 3kktA1 TYR 197 HD2 0.13 0.02 -0.09 -0.04 7.15 7.17 3kktA1 TYR 197 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.78 3kktA1 ALA 198 H 0.17 0.49 -0.17 -0.55 8.40 8.34 3kktA1 ALA 198 HA 0.03 0.00 0.44 -0.75 4.34 4.07 3kktA1 ALA 198 HB3 0.05 0.04 0.09 -0.04 1.41 1.55 3kktA1 ILE 199 H 0.05 0.72 -0.03 -0.55 8.25 8.44 3kktA1 ILE 199 HA -0.24 0.04 0.36 -0.75 4.18 3.58 3kktA1 ILE 199 HB 0.16 0.06 0.14 -0.04 1.89 2.21 3kktA1 ILE 199 HG12 -0.63 0.00 -0.03 -0.04 1.49 0.80 3kktA1 ILE 199 HG13 -0.16 -0.00 0.02 -0.04 1.21 1.03 3kktA1 ILE 199 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.72 3kktA1 ILE 199 HD13 0.04 -0.01 -0.22 -0.04 0.88 0.64 3kktA1 PHE 200 H 0.30 0.63 -0.19 -0.55 8.34 8.52 3kktA1 PHE 200 HA -0.05 0.01 0.31 -0.75 4.62 4.13 3kktA1 PHE 200 HB2 -0.42 0.24 0.13 -0.04 3.15 3.05 3kktA1 PHE 200 HB3 -0.39 -0.17 -0.03 -0.04 3.06 2.43 3kktA1 PHE 200 HD2 -0.02 -0.01 -0.05 -0.04 7.28 7.16 3kktA1 PHE 200 HE2 0.20 0.01 -0.10 -0.04 7.38 7.45 3kktA1 PHE 200 HZ 0.28 0.02 -0.06 -0.04 7.32 7.51 3kktA1 GLN 201 H -0.11 0.47 -0.34 -0.55 8.47 7.95 3kktA1 GLN 201 HA -0.12 -0.04 0.69 -0.75 4.36 4.13 3kktA1 GLN 201 HB2 -0.13 0.19 0.18 -0.04 2.15 2.35 3kktA1 GLN 201 HB3 -0.09 -0.02 0.00 -0.04 2.02 1.87 3kktA1 GLN 201 HG2 -0.29 -0.11 0.03 -0.04 2.40 1.99 3kktA1 GLN 201 HG3 -0.65 0.17 0.06 -0.04 2.39 1.93 3kktA1 GLN 201 HE21 0.11 -0.04 -0.05 -0.04 6.97 6.95 3kktA1 GLN 201 HE22 -0.09 0.11 -0.06 -0.04 7.69 7.61 3kktA1 GLU 202 H -0.04 0.57 0.02 -0.55 8.60 8.61 3kktA1 GLU 202 HA 0.01 0.02 0.45 -0.75 4.29 4.02 3kktA1 GLU 202 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 3kktA1 GLU 202 HB3 -0.02 0.12 0.12 -0.04 1.99 2.17 3kktA1 GLU 202 HG2 0.19 -0.02 -0.05 -0.04 2.34 2.42 3kktA1 GLU 202 HG3 0.14 0.02 -0.06 -0.04 2.34 2.39 3kktA1 ARG 203 H -0.02 0.11 -0.60 -0.55 8.46 7.40 3kktA1 ARG 203 HA 0.03 0.22 0.83 -0.75 4.34 4.66 3kktA1 ARG 203 HB2 -0.06 -0.04 -0.01 -0.04 1.90 1.74 3kktA1 ARG 203 HB3 0.00 -0.06 0.08 -0.04 1.80 1.79 3kktA1 ARG 203 HG2 0.14 0.06 -0.14 -0.04 1.67 1.68 3kktA1 ARG 203 HG3 0.13 0.11 -0.15 -0.04 1.67 1.72 3kktA1 ARG 203 HD2 0.09 -0.04 -0.12 -0.04 3.22 3.11 3kktA1 ARG 203 HD3 0.06 -0.07 -0.07 -0.04 3.22 3.10 3kktA1 ASP 204 H -0.03 0.33 -0.27 -0.55 8.40 7.88 3kktA1 ASP 204 HA -0.04 0.01 0.39 -0.75 4.63 4.24 3kktA1 ASP 204 HB2 -0.03 0.18 -0.08 -0.04 2.71 2.74 3kktA1 ASP 204 HB3 -0.04 -0.12 0.20 -0.04 2.70 2.70 3kktA1 LEU 205 H -0.07 0.47 -0.10 -0.55 8.37 8.12 3kktA1 LEU 205 HA 0.04 0.08 0.32 -0.75 4.35 4.04 3kktA1 LEU 205 HB2 -0.37 0.02 0.11 -0.04 1.64 1.36 3kktA1 LEU 205 HB3 -0.15 -0.02 -0.02 -0.04 1.64 1.41 3kktA1 LEU 205 HG -0.14 0.07 -0.11 -0.04 1.64 1.41 3kktA1 LEU 205 HD13 -0.69 -0.00 -0.11 -0.04 0.93 0.08 3kktA1 LEU 205 HD23 0.12 -0.01 -0.02 -0.04 0.89 0.94 3kktA1 LEU 206 H 0.01 0.24 -0.10 -0.55 8.37 7.97 3kktA1 LEU 206 HA 0.12 0.07 0.44 -0.75 4.35 4.22 3kktA1 LEU 206 HB2 -0.07 -0.05 0.02 -0.04 1.64 1.50 3kktA1 LEU 206 HB3 -0.03 0.29 0.02 -0.04 1.64 1.88 3kktA1 LEU 206 HG -0.14 -0.05 -0.06 -0.04 1.64 1.35 3kktA1 LEU 206 HD13 -0.40 -0.00 -0.07 -0.04 0.93 0.41 3kktA1 LEU 206 HD23 -0.44 0.02 -0.11 -0.04 0.89 0.32 3kktA1 LYS 207 H -0.02 0.15 -0.24 -0.55 8.42 7.76 3kktA1 LYS 207 HA -0.00 0.08 0.48 -0.75 4.32 4.13 3kktA1 LYS 207 HB2 -0.03 0.08 0.07 -0.04 1.87 1.94 3kktA1 LYS 207 HB3 -0.03 0.03 0.03 -0.04 1.79 1.78 3kktA1 LYS 207 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.39 3kktA1 LYS 207 HG3 -0.03 -0.07 -0.04 -0.04 1.46 1.28 3kktA1 LYS 207 HD2 -0.03 0.03 0.02 -0.04 1.69 1.68 3kktA1 LYS 207 HD3 -0.02 0.02 0.01 -0.04 1.68 1.64 3kktA1 LYS 207 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3kktA1 LYS 207 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3kktA1 THR 208 H -0.06 0.29 -0.21 -0.55 8.28 7.75 3kktA1 THR 208 HA -0.20 0.07 0.59 -0.75 4.39 4.10 3kktA1 THR 208 HB -0.28 0.02 0.16 -0.04 4.32 4.17 3kktA1 THR 208 HG23 -0.81 -0.03 -0.07 -0.04 1.22 0.26 3kktA1 PHE 209 H 0.09 0.53 -0.10 -0.55 8.34 8.31 3kktA1 PHE 209 HA 0.03 0.16 0.64 -0.75 4.62 4.70 3kktA1 PHE 209 HB2 0.08 0.10 0.07 -0.04 3.15 3.36 3kktA1 PHE 209 HB3 0.08 -0.04 0.10 -0.04 3.06 3.17 3kktA1 PHE 209 HD2 0.01 0.08 0.00 -0.04 7.28 7.33 3kktA1 PHE 209 HE2 -0.02 0.00 -0.07 -0.04 7.38 7.25 3kktA1 PHE 209 HZ -0.00 -0.25 -0.54 -0.04 7.32 6.49 3kktA1 ARG 210 H 0.04 0.16 -0.66 -0.55 8.46 7.45 3kktA1 ARG 210 HA 0.05 0.03 0.23 -0.75 4.34 3.89 3kktA1 ARG 210 HB2 0.08 0.08 -0.36 -0.04 1.90 1.65 3kktA1 ARG 210 HB3 0.06 -0.08 0.18 -0.04 1.80 1.91 3kktA1 ARG 210 HG2 0.02 -0.06 0.00 -0.04 1.67 1.60 3kktA1 ARG 210 HG3 0.01 0.12 -0.06 -0.04 1.67 1.70 3kktA1 ARG 210 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 3kktA1 ARG 210 HD3 0.02 0.04 -0.08 -0.04 3.22 3.16 3kktA1 ILE 211 H 0.10 0.64 0.00 -0.55 8.25 8.45 3kktA1 ILE 211 HA 0.09 0.12 0.96 -0.75 4.18 4.59 3kktA1 ILE 211 HB 0.13 -0.12 0.10 -0.04 1.89 1.96 3kktA1 ILE 211 HG12 0.14 0.24 -0.06 -0.04 1.49 1.77 3kktA1 ILE 211 HG13 0.21 -0.07 -0.33 -0.04 1.21 0.99 3kktA1 ILE 211 HG23 0.14 0.01 -0.03 -0.04 0.93 1.01 3kktA1 ILE 211 HD13 0.27 -0.05 -0.07 -0.04 0.88 0.99 3kktA1 SER 212 H 0.07 0.15 0.10 -0.55 8.46 8.23 3kktA1 SER 212 HA 0.05 0.16 0.50 -0.75 4.49 4.45 3kktA1 SER 212 HB2 0.04 -0.07 0.12 -0.04 3.95 4.01 3kktA1 SER 212 HB3 0.04 0.13 0.07 -0.04 3.93 4.14 3kktA1 SER 213 H 0.08 0.19 0.14 -0.55 8.46 8.32 3kktA1 SER 213 HA 0.23 0.10 0.46 -0.75 4.49 4.53 3kktA1 SER 213 HB2 0.09 -0.01 0.15 -0.04 3.95 4.13 3kktA1 SER 213 HB3 0.10 0.06 -0.05 -0.04 3.93 3.99 3kktA1 ASP 214 H 0.05 0.06 -0.18 -0.55 8.40 7.79 3kktA1 ASP 214 HA 0.01 0.09 0.32 -0.75 4.63 4.30 3kktA1 ASP 214 HB2 -0.00 -0.08 0.08 -0.04 2.71 2.67 3kktA1 ASP 214 HB3 -0.09 0.10 -0.02 -0.04 2.70 2.65 3kktA1 THR 215 H 0.07 0.02 -0.18 -0.55 8.28 7.64 3kktA1 THR 215 HA 0.08 0.36 0.30 -0.75 4.39 4.38 3kktA1 THR 215 HB 0.08 0.03 -0.06 -0.04 4.32 4.33 3kktA1 THR 215 HG23 0.03 0.06 -0.51 -0.04 1.22 0.76 3kktA1 PHE 216 H 0.22 0.35 -0.30 -0.55 8.34 8.06 3kktA1 PHE 216 HA -0.01 0.04 0.29 -0.75 4.62 4.19 3kktA1 PHE 216 HB2 0.00 0.03 -0.02 -0.04 3.15 3.12 3kktA1 PHE 216 HB3 0.08 0.02 0.08 -0.04 3.06 3.20 3kktA1 PHE 216 HD2 -0.01 0.01 -0.12 -0.04 7.28 7.11 3kktA1 PHE 216 HE2 -0.80 0.01 -0.12 -0.04 7.38 6.42 3kktA1 PHE 216 HZ -0.47 -0.01 -0.45 -0.04 7.32 6.35 3kktA1 ILE 217 H 0.25 0.56 0.02 -0.55 8.25 8.54 3kktA1 ILE 217 HA -0.03 -0.03 0.44 -0.75 4.18 3.80 3kktA1 ILE 217 HB 0.04 0.13 0.14 -0.04 1.89 2.16 3kktA1 ILE 217 HG12 0.23 0.02 0.11 -0.04 1.49 1.82 3kktA1 ILE 217 HG13 -0.07 -0.03 0.01 -0.04 1.21 1.08 3kktA1 ILE 217 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 3kktA1 ILE 217 HD13 -0.16 -0.01 -0.01 -0.04 0.88 0.66 3kktA1 THR 218 H 0.03 0.56 -0.12 -0.55 8.28 8.20 3kktA1 THR 218 HA -0.01 -0.06 0.37 -0.75 4.39 3.94 3kktA1 THR 218 HB 0.07 0.33 0.19 -0.04 4.32 4.87 3kktA1 THR 218 HG23 0.08 -0.03 -0.09 -0.04 1.22 1.13 3kktA1 TYR 219 H 0.05 0.64 -0.06 -0.55 8.29 8.38 3kktA1 TYR 219 HA -0.08 0.05 0.50 -0.75 4.56 4.27 3kktA1 TYR 219 HB2 -0.12 0.16 0.23 -0.04 3.06 3.29 3kktA1 TYR 219 HB3 -0.23 0.01 0.20 -0.04 2.98 2.92 3kktA1 TYR 219 HD2 -0.16 0.07 -0.12 -0.04 7.15 6.90 3kktA1 TYR 219 HE2 0.01 -0.04 -0.18 -0.04 6.85 6.60 3kktA1 MET 220 H -0.23 0.71 0.01 -0.55 8.47 8.40 3kktA1 MET 220 HA -0.29 -0.01 0.39 -0.75 4.52 3.85 3kktA1 MET 220 HB2 -0.32 0.10 0.16 -0.04 2.15 2.06 3kktA1 MET 220 HB3 -0.21 -0.17 0.02 -0.04 2.03 1.63 3kktA1 MET 220 HG2 -1.03 0.18 0.04 -0.04 2.63 1.78 3kktA1 MET 220 HG3 -0.87 -0.05 -0.04 -0.04 2.56 1.56 3kktA1 MET 220 HE3 -0.11 0.01 -0.07 -0.04 2.10 1.89 3kktA1 MET 221 H -0.13 0.84 -0.06 -0.55 8.47 8.58 3kktA1 MET 221 HA -0.07 -0.06 0.49 -0.75 4.52 4.13 3kktA1 MET 221 HB2 -0.05 0.13 0.12 -0.04 2.15 2.31 3kktA1 MET 221 HB3 -0.03 -0.04 -0.00 -0.04 2.03 1.92 3kktA1 MET 221 HG2 -0.06 0.09 0.05 -0.04 2.63 2.67 3kktA1 MET 221 HG3 -0.03 -0.04 -0.05 -0.04 2.56 2.39 3kktA1 MET 221 HE3 -0.04 -0.03 -0.02 -0.04 2.10 1.97 3kktA1 THR 222 H -0.13 0.58 -0.16 -0.55 8.28 8.02 3kktA1 THR 222 HA 0.00 -0.00 0.47 -0.75 4.39 4.10 3kktA1 THR 222 HB -0.23 0.13 0.20 -0.04 4.32 4.38 3kktA1 THR 222 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.05 3kktA1 LEU 223 H -0.42 0.82 0.04 -0.55 8.37 8.27 3kktA1 LEU 223 HA -0.23 0.03 0.37 -0.75 4.35 3.77 3kktA1 LEU 223 HB2 -0.86 0.06 0.05 -0.04 1.64 0.85 3kktA1 LEU 223 HB3 -0.35 0.00 0.12 -0.04 1.64 1.38 3kktA1 LEU 223 HG 0.01 -0.07 -0.24 -0.04 1.64 1.30 3kktA1 LEU 223 HD13 -0.15 0.00 -0.04 -0.04 0.93 0.71 3kktA1 LEU 223 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.64 3kktA1 GLU 224 H -0.09 0.77 -0.04 -0.55 8.60 8.69 3kktA1 GLU 224 HA 0.14 -0.06 0.37 -0.75 4.29 3.98 3kktA1 GLU 224 HB2 -0.06 -0.08 0.13 -0.04 2.09 2.04 3kktA1 GLU 224 HB3 -0.04 0.16 0.16 -0.04 1.99 2.23 3kktA1 GLU 224 HG2 -0.02 0.14 -0.08 -0.04 2.34 2.34 3kktA1 GLU 224 HG3 -0.04 -0.08 0.10 -0.04 2.34 2.28 3kktA1 ASP 225 H 0.03 0.43 -0.40 -0.55 8.40 7.90 3kktA1 ASP 225 HA 0.01 0.01 0.54 -0.75 4.63 4.44 3kktA1 ASP 225 HB2 0.01 0.29 0.23 -0.04 2.71 3.20 3kktA1 ASP 225 HB3 -0.04 -0.02 0.02 -0.04 2.70 2.61 3kktA1 HIS 226 H 0.18 0.43 -0.33 -0.55 8.41 8.14 3kktA1 HIS 226 HA 0.00 0.09 0.71 -0.75 4.63 4.67 3kktA1 HIS 226 HB2 -0.09 0.17 0.17 -0.04 3.26 3.47 3kktA1 HIS 226 HB3 -0.07 -0.14 0.09 -0.04 3.20 3.04 3kktA1 HIS 226 HD2 0.00 -0.05 0.01 -0.04 6.97 6.88 3kktA1 HIS 226 HE1 -0.03 -0.05 -0.03 -0.04 7.75 7.59 3kktA1 TYR 227 H 0.26 0.33 -0.26 -0.55 8.29 8.07 3kktA1 TYR 227 HA 0.14 -0.08 0.86 -0.75 4.56 4.72 3kktA1 TYR 227 HB2 0.01 0.25 0.18 -0.04 3.06 3.46 3kktA1 TYR 227 HB3 0.04 -0.14 0.00 -0.04 2.98 2.84 3kktA1 TYR 227 HD2 -0.02 0.14 -0.12 -0.04 7.15 7.11 3kktA1 TYR 227 HE2 -0.12 0.06 -0.23 -0.04 6.85 6.53 3kktA1 HIS 228 H 0.34 0.21 0.19 -0.55 8.41 8.61 3kktA1 HIS 228 HA 0.04 0.14 0.60 -0.75 4.63 4.67 3kktA1 HIS 228 HB2 0.09 0.08 0.17 -0.04 3.26 3.57 3kktA1 HIS 228 HB3 0.05 -0.14 0.02 -0.04 3.20 3.10 3kktA1 HIS 228 HD2 0.03 0.03 -0.18 -0.04 6.97 6.80 3kktA1 HIS 228 HE1 0.05 -0.04 -0.10 -0.04 7.75 7.62 3kktA1 SER 229 H 0.05 0.25 0.21 -0.55 8.46 8.42 3kktA1 SER 229 HA 0.06 0.08 0.55 -0.75 4.49 4.42 3kktA1 SER 229 HB2 0.00 -0.00 0.13 -0.04 3.95 4.04 3kktA1 SER 229 HB3 0.01 0.09 0.12 -0.04 3.93 4.12 3kktA1 ASP 230 H 0.07 0.04 -0.20 -0.55 8.40 7.76 3kktA1 ASP 230 HA 0.04 0.17 0.58 -0.75 4.63 4.67 3kktA1 ASP 230 HB2 0.04 0.02 0.09 -0.04 2.71 2.81 3kktA1 ASP 230 HB3 0.02 -0.00 0.02 -0.04 2.70 2.70 3kktA1 VAL 231 H 0.12 0.18 -0.50 -0.55 8.24 7.50 3kktA1 VAL 231 HA 0.08 0.09 0.62 -0.75 4.13 4.17 3kktA1 VAL 231 HB 0.14 0.17 -0.06 -0.04 2.12 2.33 3kktA1 VAL 231 HG13 0.08 -0.03 -0.27 -0.04 0.97 0.70 3kktA1 VAL 231 HG23 0.10 0.02 -0.21 -0.04 0.95 0.82 3kktA1 ALA 232 H 0.07 0.12 0.10 -0.55 8.40 8.15 3kktA1 ALA 232 HA 0.05 0.14 0.22 -0.75 4.34 4.00 3kktA1 ALA 232 HB3 0.06 -0.01 0.10 -0.04 1.41 1.53 3kktA1 TYR 233 H 0.10 -0.04 -0.05 -0.55 8.29 7.76 3kktA1 TYR 233 HA 0.00 0.20 0.78 -0.75 4.56 4.78 3kktA1 TYR 233 HB2 -0.17 0.02 -0.35 -0.04 3.06 2.52 3kktA1 TYR 233 HB3 -0.35 -0.06 0.08 -0.04 2.98 2.61 3kktA1 TYR 233 HD2 -0.90 -0.00 -0.10 -0.04 7.15 6.11 3kktA1 TYR 233 HE2 -0.69 0.01 -0.02 -0.04 6.85 6.12 3kktA1 HIS 234 H 0.05 0.00 -0.04 -0.55 8.41 7.88 3kktA1 HIS 234 HA -0.08 0.14 0.43 -0.75 4.63 4.37 3kktA1 HIS 234 HB2 -0.40 -0.07 0.13 -0.04 3.26 2.87 3kktA1 HIS 234 HB3 -0.27 0.10 0.20 -0.04 3.20 3.19 3kktA1 HIS 234 HD2 0.07 0.08 -0.04 -0.04 6.97 7.03 3kktA1 HIS 234 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.66 3kktA1 ASN 235 H -0.03 0.48 -0.32 -0.55 8.53 8.11 3kktA1 ASN 235 HA 0.19 0.23 0.76 -0.75 4.76 5.19 3kktA1 ASN 235 HB2 0.03 -0.14 0.10 -0.04 2.88 2.82 3kktA1 ASN 235 HB3 0.07 0.34 -0.02 -0.04 2.79 3.13 3kktA1 ASN 235 HD21 0.02 0.06 0.01 -0.04 7.03 7.08 3kktA1 ASN 235 HD22 0.04 0.47 -0.15 -0.04 7.74 8.05 3kktA1 SER 236 H -0.06 0.28 0.06 -0.55 8.46 8.19 3kktA1 SER 236 HA -1.01 0.11 0.23 -0.75 4.49 3.07 3kktA1 SER 236 HB2 -0.33 -0.07 0.12 -0.04 3.95 3.63 3kktA1 SER 236 HB3 -0.19 0.22 0.16 -0.04 3.93 4.09 3kktA1 LEU 237 H -0.12 0.16 -0.34 -0.55 8.37 7.53 3kktA1 LEU 237 HA -0.13 0.02 0.42 -0.75 4.35 3.90 3kktA1 LEU 237 HB2 -0.11 0.03 0.05 -0.04 1.64 1.56 3kktA1 LEU 237 HB3 -0.04 0.09 0.03 -0.04 1.64 1.67 3kktA1 LEU 237 HG -0.13 -0.01 -0.20 -0.04 1.64 1.27 3kktA1 LEU 237 HD13 -0.20 -0.01 -0.09 -0.04 0.93 0.59 3kktA1 LEU 237 HD23 -0.51 0.01 -0.05 -0.04 0.89 0.30 3kktA1 HIS 238 H -0.06 0.30 -0.05 -0.55 8.41 8.05 3kktA1 HIS 238 HA -0.51 0.01 0.52 -0.75 4.63 3.90 3kktA1 HIS 238 HB2 -0.77 0.06 0.16 -0.04 3.26 2.67 3kktA1 HIS 238 HB3 -0.34 0.17 0.19 -0.04 3.20 3.18 3kktA1 HIS 238 HD2 0.00 0.00 -0.14 -0.04 6.97 6.79 3kktA1 HIS 238 HE1 0.02 0.16 0.05 -0.04 7.75 7.94 3kktA1 ALA 239 H -0.34 0.25 -0.28 -0.55 8.40 7.49 3kktA1 ALA 239 HA -0.27 0.13 0.46 -0.75 4.34 3.90 3kktA1 ALA 239 HB3 -0.46 0.06 0.04 -0.04 1.41 1.00 3kktA1 ALA 240 H -0.23 0.53 -0.09 -0.55 8.40 8.05 3kktA1 ALA 240 HA -0.10 0.03 0.52 -0.75 4.34 4.04 3kktA1 ALA 240 HB3 -0.10 0.00 -0.03 -0.04 1.41 1.23 3kktA1 ASP 241 H -0.17 0.62 -0.16 -0.55 8.40 8.14 3kktA1 ASP 241 HA -0.10 -0.04 0.37 -0.75 4.63 4.11 3kktA1 ASP 241 HB2 0.01 -0.09 0.10 -0.04 2.71 2.69 3kktA1 ASP 241 HB3 -0.40 0.19 0.21 -0.04 2.70 2.66 3kktA1 VAL 242 H -0.29 0.47 -0.21 -0.55 8.24 7.65 3kktA1 VAL 242 HA -0.20 0.06 0.34 -0.75 4.13 3.58 3kktA1 VAL 242 HB -0.16 0.12 0.10 -0.04 2.12 2.14 3kktA1 VAL 242 HG13 -0.36 -0.03 -0.14 -0.04 0.97 0.40 3kktA1 VAL 242 HG23 -0.36 0.06 -0.05 -0.04 0.95 0.57 3kktA1 ALA 243 H -0.09 0.51 -0.27 -0.55 8.40 8.00 3kktA1 ALA 243 HA 0.01 0.03 0.42 -0.75 4.34 4.05 3kktA1 ALA 243 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 3kktA1 GLN 244 H -0.04 0.55 -0.14 -0.55 8.47 8.30 3kktA1 GLN 244 HA 0.07 0.01 0.33 -0.75 4.36 4.02 3kktA1 GLN 244 HB2 -0.01 0.00 0.09 -0.04 2.15 2.19 3kktA1 GLN 244 HB3 -0.05 0.06 0.10 -0.04 2.02 2.08 3kktA1 GLN 244 HG2 0.06 0.02 0.07 -0.04 2.40 2.51 3kktA1 GLN 244 HG3 0.02 -0.12 -0.02 -0.04 2.39 2.23 3kktA1 GLN 244 HE21 0.09 0.47 0.06 -0.04 6.97 7.55 3kktA1 GLN 244 HE22 0.12 0.43 0.19 -0.04 7.69 8.40 3kktA1 SER 245 H -0.09 0.56 -0.12 -0.55 8.46 8.27 3kktA1 SER 245 HA -0.07 0.02 0.45 -0.75 4.49 4.13 3kktA1 SER 245 HB2 -0.13 0.09 0.12 -0.04 3.95 3.98 3kktA1 SER 245 HB3 -0.21 -0.06 0.03 -0.04 3.93 3.64 3kktA1 THR 246 H 0.00 0.57 -0.24 -0.55 8.28 8.07 3kktA1 THR 246 HA 0.03 -0.01 0.37 -0.75 4.39 4.03 3kktA1 THR 246 HB 0.03 0.18 0.14 -0.04 4.32 4.63 3kktA1 THR 246 HG23 0.00 -0.01 -0.27 -0.04 1.22 0.89 3kktA1 HIS 247 H 0.18 0.52 -0.23 -0.55 8.41 8.33 3kktA1 HIS 247 HA 0.06 -0.04 0.31 -0.75 4.63 4.21 3kktA1 HIS 247 HB2 0.06 -0.07 0.04 -0.04 3.26 3.25 3kktA1 HIS 247 HB3 0.06 0.19 0.15 -0.04 3.20 3.56 3kktA1 HIS 247 HD2 0.07 0.22 -0.16 -0.04 6.97 7.07 3kktA1 HIS 247 HE1 0.04 0.01 -0.11 -0.04 7.75 7.64 3kktA1 VAL 248 H 0.18 0.43 -0.27 -0.55 8.24 8.02 3kktA1 VAL 248 HA -0.00 0.06 0.44 -0.75 4.13 3.88 3kktA1 VAL 248 HB 0.44 0.14 0.11 -0.04 2.12 2.77 3kktA1 VAL 248 HG13 0.37 -0.02 -0.17 -0.04 0.97 1.10 3kktA1 VAL 248 HG23 0.24 0.06 -0.28 -0.04 0.95 0.93 3kktA1 LEU 249 H 0.22 0.57 -0.11 -0.55 8.37 8.49 3kktA1 LEU 249 HA 0.22 -0.04 0.28 -0.75 4.35 4.06 3kktA1 LEU 249 HB2 0.09 0.13 0.12 -0.04 1.64 1.94 3kktA1 LEU 249 HB3 0.13 -0.06 -0.01 -0.04 1.64 1.65 3kktA1 LEU 249 HG 0.48 0.12 0.03 -0.04 1.64 2.23 3kktA1 LEU 249 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.71 3kktA1 LEU 249 HD23 0.11 -0.03 -0.04 -0.04 0.89 0.89 3kktA1 LEU 250 H 0.07 0.49 -0.31 -0.55 8.37 8.07 3kktA1 LEU 250 HA 0.14 0.01 0.48 -0.75 4.35 4.23 3kktA1 LEU 250 HB2 0.01 0.15 0.05 -0.04 1.64 1.82 3kktA1 LEU 250 HB3 0.05 -0.07 -0.04 -0.04 1.64 1.55 3kktA1 LEU 250 HG -0.01 0.05 -0.05 -0.04 1.64 1.58 3kktA1 LEU 250 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 3kktA1 LEU 250 HD23 -0.17 -0.03 -0.04 -0.04 0.89 0.61 3kktA1 SER 251 H 0.01 0.43 -0.35 -0.55 8.46 8.00 3kktA1 SER 251 HA 0.03 0.03 0.52 -0.75 4.49 4.31 3kktA1 SER 251 HB2 -0.03 0.18 0.14 -0.04 3.95 4.20 3kktA1 SER 251 HB3 -0.01 -0.11 0.11 -0.04 3.93 3.88 3kktA1 THR 252 H 0.12 0.24 -0.47 -0.55 8.28 7.62 3kktA1 THR 252 HA 0.07 0.02 0.37 -0.75 4.39 4.10 3kktA1 THR 252 HB 0.16 -0.00 0.01 -0.04 4.32 4.45 3kktA1 THR 252 HG23 0.07 -0.08 -0.03 -0.04 1.22 1.14 3kktA1 PRO 253 HA 0.01 0.09 0.45 -0.51 4.44 4.48 3kktA1 PRO 253 HB2 -0.01 0.04 0.10 -0.04 2.28 2.37 3kktA1 PRO 253 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 3kktA1 PRO 253 HG2 0.00 0.02 0.14 -0.04 2.03 2.15 3kktA1 PRO 253 HG3 0.01 0.06 0.15 -0.04 2.03 2.20 3kktA1 PRO 253 HD2 0.02 0.04 0.24 -0.04 3.68 3.94 3kktA1 PRO 253 HD3 0.03 0.19 0.23 -0.04 3.65 4.06 3kktA1 ALA 254 H -0.02 0.13 -0.15 -0.55 8.40 7.81 3kktA1 ALA 254 HA -0.05 0.07 0.32 -0.75 4.34 3.92 3kktA1 ALA 254 HB3 -0.10 0.04 0.11 -0.04 1.41 1.42 3kktA1 LEU 255 H 0.01 0.47 -0.68 -0.55 8.37 7.63 3kktA1 LEU 255 HA -0.10 0.15 0.89 -0.75 4.35 4.53 3kktA1 LEU 255 HB2 0.16 0.24 -0.02 -0.04 1.64 1.97 3kktA1 LEU 255 HB3 0.18 -0.13 0.14 -0.04 1.64 1.79 3kktA1 LEU 255 HG 0.01 -0.08 -0.32 -0.04 1.64 1.21 3kktA1 LEU 255 HD13 0.41 0.02 -0.05 -0.04 0.93 1.27 3kktA1 LEU 255 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.76 3kktA1 ASP 256 H -0.01 0.48 -0.01 -0.55 8.40 8.31 3kktA1 ASP 256 HA 0.02 0.02 0.46 -0.75 4.63 4.38 3kktA1 ASP 256 HB2 0.01 0.05 0.15 -0.04 2.71 2.87 3kktA1 ASP 256 HB3 -0.01 0.12 0.22 -0.04 2.70 2.99 3kktA1 ALA 257 H 0.02 0.16 0.21 -0.55 8.40 8.24 3kktA1 ALA 257 HA 0.01 0.01 0.32 -0.75 4.34 3.92 3kktA1 ALA 257 HB3 -0.02 0.04 0.01 -0.04 1.41 1.40 3kktA1 VAL 258 H -0.10 0.40 -0.76 -0.55 8.24 7.23 3kktA1 VAL 258 HA -0.17 0.04 0.43 -0.75 4.13 3.68 3kktA1 VAL 258 HB -0.54 0.14 0.10 -0.04 2.12 1.79 3kktA1 VAL 258 HG13 -0.66 -0.05 -0.12 -0.04 0.97 0.11 3kktA1 VAL 258 HG23 -0.18 0.04 -0.10 -0.04 0.95 0.66 3kktA1 PHE 259 H -0.03 0.20 -0.01 -0.55 8.34 7.94 3kktA1 PHE 259 HA 0.04 0.06 0.62 -0.75 4.62 4.58 3kktA1 PHE 259 HB2 0.04 0.06 0.04 -0.04 3.15 3.25 3kktA1 PHE 259 HB3 0.05 -0.09 -0.04 -0.04 3.06 2.94 3kktA1 PHE 259 HD2 0.04 0.02 -0.00 -0.04 7.28 7.30 3kktA1 PHE 259 HE2 0.05 0.05 0.00 -0.04 7.38 7.44 3kktA1 PHE 259 HZ 0.05 -0.02 -0.05 -0.04 7.32 7.27 3kktA1 THR 260 H 0.20 0.06 0.17 -0.55 8.28 8.17 3kktA1 THR 260 HA 0.09 0.25 0.61 -0.75 4.39 4.59 3kktA1 THR 260 HB 0.10 -0.09 0.17 -0.04 4.32 4.46 3kktA1 THR 260 HG23 0.07 0.07 0.06 -0.04 1.22 1.38 3kktA1 ASP 261 H 0.10 0.22 0.16 -0.55 8.40 8.34 3kktA1 ASP 261 HA 0.14 0.17 0.39 -0.75 4.63 4.57 3kktA1 ASP 261 HB2 0.09 -0.03 0.12 -0.04 2.71 2.85 3kktA1 ASP 261 HB3 0.17 0.04 0.03 -0.04 2.70 2.90 3kktA1 LEU 262 H 0.21 0.08 -0.19 -0.55 8.37 7.93 3kktA1 LEU 262 HA -0.08 0.14 0.48 -0.75 4.35 4.15 3kktA1 LEU 262 HB2 0.20 0.02 0.07 -0.04 1.64 1.88 3kktA1 LEU 262 HB3 0.09 -0.01 0.01 -0.04 1.64 1.69 3kktA1 LEU 262 HG -0.07 0.01 -0.10 -0.04 1.64 1.44 3kktA1 LEU 262 HD13 -0.23 0.03 0.02 -0.04 0.93 0.71 3kktA1 LEU 262 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 3kktA1 GLU 263 H 0.11 0.10 -0.29 -0.55 8.60 7.97 3kktA1 GLU 263 HA 0.04 0.09 0.48 -0.75 4.29 4.14 3kktA1 GLU 263 HB2 0.18 0.09 0.08 -0.04 2.09 2.41 3kktA1 GLU 263 HB3 0.06 0.08 -0.02 -0.04 1.99 2.06 3kktA1 GLU 263 HG2 0.17 0.05 -0.03 -0.04 2.34 2.49 3kktA1 GLU 263 HG3 0.14 -0.11 -0.02 -0.04 2.34 2.30 3kktA1 ILE 264 H 0.08 0.40 -0.23 -0.55 8.25 7.96 3kktA1 ILE 264 HA -0.03 0.09 0.45 -0.75 4.18 3.93 3kktA1 ILE 264 HB 0.07 0.03 0.09 -0.04 1.89 2.05 3kktA1 ILE 264 HG12 0.07 0.04 -0.05 -0.04 1.49 1.51 3kktA1 ILE 264 HG13 0.11 -0.06 -0.12 -0.04 1.21 1.10 3kktA1 ILE 264 HG23 0.02 0.01 -0.17 -0.04 0.93 0.74 3kktA1 ILE 264 HD13 0.11 -0.00 -0.20 -0.04 0.88 0.74 3kktA1 LEU 265 H 0.00 0.52 -0.14 -0.55 8.37 8.20 3kktA1 LEU 265 HA -0.12 0.02 0.37 -0.75 4.35 3.86 3kktA1 LEU 265 HB2 -0.22 0.04 0.11 -0.04 1.64 1.52 3kktA1 LEU 265 HB3 -0.29 0.04 0.17 -0.04 1.64 1.52 3kktA1 LEU 265 HG -0.15 0.00 -0.31 -0.04 1.64 1.14 3kktA1 LEU 265 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 3kktA1 LEU 265 HD23 -0.86 -0.00 -0.04 -0.04 0.89 -0.06 3kktA1 ALA 266 H -0.04 0.45 -0.31 -0.55 8.40 7.96 3kktA1 ALA 266 HA 0.08 0.00 0.34 -0.75 4.34 4.00 3kktA1 ALA 266 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 3kktA1 ALA 267 H -0.00 0.43 -0.32 -0.55 8.40 7.96 3kktA1 ALA 267 HA 0.01 0.02 0.30 -0.75 4.34 3.91 3kktA1 ALA 267 HB3 -0.07 0.04 0.06 -0.04 1.41 1.40 3kktA1 ILE 268 H 0.07 0.46 -0.13 -0.55 8.25 8.10 3kktA1 ILE 268 HA 0.10 0.07 0.36 -0.75 4.18 3.95 3kktA1 ILE 268 HB 0.12 0.07 0.06 -0.04 1.89 2.11 3kktA1 ILE 268 HG12 0.14 0.02 -0.05 -0.04 1.49 1.57 3kktA1 ILE 268 HG13 0.08 -0.05 -0.08 -0.04 1.21 1.12 3kktA1 ILE 268 HG23 0.32 -0.02 -0.16 -0.04 0.93 1.03 3kktA1 ILE 268 HD13 0.05 0.04 -0.10 -0.04 0.88 0.82 3kktA1 PHE 269 H 0.33 0.51 -0.15 -0.55 8.34 8.47 3kktA1 PHE 269 HA 0.19 0.00 0.45 -0.75 4.62 4.51 3kktA1 PHE 269 HB2 0.30 -0.00 0.05 -0.04 3.15 3.45 3kktA1 PHE 269 HB3 0.13 0.09 0.08 -0.04 3.06 3.32 3kktA1 PHE 269 HD2 0.09 0.00 -0.11 -0.04 7.28 7.22 3kktA1 PHE 269 HE2 -0.43 0.00 -0.11 -0.04 7.38 6.80 3kktA1 PHE 269 HZ -0.31 0.12 -0.13 -0.04 7.32 6.97 3kktA1 ALA 270 H 0.19 0.67 -0.15 -0.55 8.40 8.56 3kktA1 ALA 270 HA -0.05 -0.02 0.36 -0.75 4.34 3.87 3kktA1 ALA 270 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 3kktA1 ALA 271 H 0.02 0.52 -0.24 -0.55 8.40 8.15 3kktA1 ALA 271 HA -0.07 0.01 0.31 -0.75 4.34 3.83 3kktA1 ALA 271 HB3 -0.03 0.02 -0.08 -0.04 1.41 1.29 3kktA1 ALA 272 H -0.01 0.40 -0.36 -0.55 8.40 7.88 3kktA1 ALA 272 HA -0.01 0.02 0.36 -0.75 4.34 3.96 3kktA1 ALA 272 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 3kktA1 ILE 273 H -0.19 0.50 -0.16 -0.55 8.25 7.85 3kktA1 ILE 273 HA -0.06 0.08 0.62 -0.75 4.18 4.07 3kktA1 ILE 273 HB -0.19 -0.03 0.10 -0.04 1.89 1.73 3kktA1 ILE 273 HG12 -0.44 0.14 -0.00 -0.04 1.49 1.15 3kktA1 ILE 273 HG13 -0.10 0.07 -0.33 -0.04 1.21 0.81 3kktA1 ILE 273 HG23 -0.60 0.03 -0.06 -0.04 0.93 0.26 3kktA1 ILE 273 HD13 -0.20 -0.02 -0.12 -0.04 0.88 0.50 3kktA1 HIS 274 H 0.12 0.33 -0.44 -0.55 8.41 7.88 3kktA1 HIS 274 HA 0.00 0.01 -0.03 -0.75 4.63 3.87 3kktA1 HIS 274 HB2 0.04 -0.05 0.06 -0.04 3.26 3.26 3kktA1 HIS 274 HB3 -0.02 0.25 0.05 -0.04 3.20 3.44 3kktA1 HIS 274 HD2 0.13 -0.03 -0.10 -0.04 6.97 6.92 3kktA1 HIS 274 HE1 -0.40 -0.05 -0.08 -0.04 7.75 7.17 3kktA1 ASP 275 H -0.31 0.06 -0.57 -0.55 8.40 7.04 3kktA1 ASP 275 HA -1.45 0.16 0.67 -0.75 4.63 3.26 3kktA1 ASP 275 HB2 -0.32 -0.01 -0.14 -0.04 2.71 2.20 3kktA1 ASP 275 HB3 0.06 -0.06 0.06 -0.04 2.70 2.72 3kktA1 VAL 276 H -0.43 0.44 -0.07 -0.55 8.24 7.63 3kktA1 VAL 276 HA -1.70 -0.05 0.33 -0.75 4.13 1.95 3kktA1 VAL 276 HB -0.37 -0.01 0.10 -0.04 2.12 1.80 3kktA1 VAL 276 HG13 -0.17 0.04 0.04 -0.04 0.97 0.84 3kktA1 VAL 276 HG23 -0.32 0.01 -0.13 -0.04 0.95 0.47 3kktA1 ASP 277 H -0.38 0.19 0.14 -0.55 8.40 7.80 3kktA1 ASP 277 HA 0.14 0.20 0.41 -0.75 4.63 4.63 3kktA1 ASP 277 HB2 0.05 -0.03 -0.13 -0.04 2.71 2.56 3kktA1 ASP 277 HB3 0.09 0.09 0.12 -0.04 2.70 2.96 3kktA1 HIS 278 H -0.11 0.16 0.02 -0.55 8.41 7.93 3kktA1 HIS 278 HA 0.02 0.09 0.54 -0.75 4.63 4.53 3kktA1 HIS 278 HB2 -0.12 0.45 0.16 -0.04 3.26 3.71 3kktA1 HIS 278 HB3 -0.03 0.04 0.24 -0.04 3.20 3.40 3kktA1 HIS 278 HD2 -0.26 0.08 0.03 -0.04 6.97 6.77 3kktA1 HIS 278 HE1 -0.10 0.04 -0.11 -0.04 7.75 7.54 3kktA1 PRO 279 HA -0.19 0.15 0.45 -0.51 4.44 4.34 3kktA1 PRO 279 HB2 0.00 0.00 0.04 -0.04 2.28 2.28 3kktA1 PRO 279 HB3 0.02 0.08 0.08 -0.04 2.02 2.16 3kktA1 PRO 279 HG2 -0.05 -0.07 0.05 -0.04 2.03 1.91 3kktA1 PRO 279 HG3 -0.06 0.04 0.07 -0.04 2.03 2.04 3kktA1 PRO 279 HD2 -0.32 0.03 0.24 -0.04 3.68 3.59 3kktA1 PRO 279 HD3 -0.12 0.36 0.34 -0.04 3.65 4.19 3kktA1 GLY 280 H 0.67 0.10 -0.29 -0.55 8.43 8.37 3kktA1 GLY 280 HA2 0.06 -0.07 0.24 -0.51 4.01 3.74 3kktA1 GLY 280 HA3 0.07 0.11 0.56 -0.51 4.01 4.24 3kktA1 VAL 281 H 0.09 0.12 -0.11 -0.55 8.24 7.79 3kktA1 VAL 281 HA -0.12 0.18 0.76 -0.75 4.13 4.21 3kktA1 VAL 281 HB -0.49 -0.05 0.04 -0.04 2.12 1.58 3kktA1 VAL 281 HG13 -0.76 0.04 -0.15 -0.04 0.97 0.06 3kktA1 VAL 281 HG23 -0.10 -0.00 -0.14 -0.04 0.95 0.67 3kktA1 SER 282 H -0.04 0.16 0.12 -0.55 8.46 8.15 3kktA1 SER 282 HA 0.06 0.14 0.47 -0.75 4.49 4.40 3kktA1 SER 282 HB2 -0.00 0.02 0.16 -0.04 3.95 4.09 3kktA1 SER 282 HB3 -0.07 0.13 0.12 -0.04 3.93 4.07 3kktA1 ASN 283 H 0.01 0.20 0.19 -0.55 8.53 8.37 3kktA1 ASN 283 HA -0.01 0.05 0.51 -0.75 4.76 4.55 3kktA1 ASN 283 HB2 -0.01 0.05 0.19 -0.04 2.88 3.07 3kktA1 ASN 283 HB3 -0.01 0.11 0.02 -0.04 2.79 2.86 3kktA1 ASN 283 HD21 -0.03 -0.03 0.03 -0.04 7.03 6.96 3kktA1 ASN 283 HD22 -0.01 0.12 0.09 -0.04 7.74 7.90 3kktA1 GLN 284 H 0.00 0.13 -0.15 -0.55 8.47 7.90 3kktA1 GLN 284 HA -0.01 0.10 0.31 -0.75 4.36 4.00 3kktA1 GLN 284 HB2 -0.03 0.02 0.10 -0.04 2.15 2.21 3kktA1 GLN 284 HB3 -0.02 0.04 0.01 -0.04 2.02 2.01 3kktA1 GLN 284 HG2 -0.05 0.15 0.00 -0.04 2.40 2.46 3kktA1 GLN 284 HG3 -0.04 -0.00 -0.03 -0.04 2.39 2.28 3kktA1 GLN 284 HE21 -0.02 0.04 0.01 -0.04 6.97 6.95 3kktA1 GLN 284 HE22 -0.04 0.00 0.01 -0.04 7.69 7.62 3kktA1 PHE 285 H 0.15 0.05 -0.28 -0.55 8.34 7.71 3kktA1 PHE 285 HA -0.04 0.13 0.46 -0.75 4.62 4.42 3kktA1 PHE 285 HB2 -0.05 -0.02 0.09 -0.04 3.15 3.14 3kktA1 PHE 285 HB3 -0.03 0.08 0.05 -0.04 3.06 3.12 3kktA1 PHE 285 HD2 -0.02 0.01 -0.25 -0.04 7.28 6.98 3kktA1 PHE 285 HE2 0.00 0.01 -0.09 -0.04 7.38 7.25 3kktA1 PHE 285 HZ 0.01 0.04 -0.07 -0.04 7.32 7.25 3kktA1 LEU 286 H 0.17 0.39 -0.21 -0.55 8.37 8.17 3kktA1 LEU 286 HA 0.12 0.05 0.48 -0.75 4.35 4.24 3kktA1 LEU 286 HB2 0.03 0.13 0.12 -0.04 1.64 1.89 3kktA1 LEU 286 HB3 0.03 -0.16 0.00 -0.04 1.64 1.47 3kktA1 LEU 286 HG 0.11 0.11 -0.07 -0.04 1.64 1.75 3kktA1 LEU 286 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.73 3kktA1 LEU 286 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.92 3kktA1 ILE 287 H 0.00 0.45 -0.14 -0.55 8.25 8.01 3kktA1 ILE 287 HA -0.02 -0.02 0.47 -0.75 4.18 3.86 3kktA1 ILE 287 HB -0.02 0.07 0.17 -0.04 1.89 2.06 3kktA1 ILE 287 HG12 -0.00 -0.04 0.05 -0.04 1.49 1.45 3kktA1 ILE 287 HG13 -0.00 -0.02 0.02 -0.04 1.21 1.16 3kktA1 ILE 287 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.78 3kktA1 ILE 287 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 3kktA1 ASN 288 H -0.09 0.62 -0.02 -0.55 8.53 8.50 3kktA1 ASN 288 HA -0.08 0.05 0.40 -0.75 4.76 4.38 3kktA1 ASN 288 HB2 -0.21 0.04 0.12 -0.04 2.88 2.79 3kktA1 ASN 288 HB3 -0.14 -0.05 0.07 -0.04 2.79 2.64 3kktA1 ASN 288 HD21 -0.06 -0.02 -0.07 -0.04 7.03 6.83 3kktA1 ASN 288 HD22 -0.09 -0.03 -0.08 -0.04 7.74 7.50 3kktA1 THR 289 H -0.18 0.24 -0.42 -0.55 8.28 7.38 3kktA1 THR 289 HA -0.16 0.17 0.63 -0.75 4.39 4.28 3kktA1 THR 289 HB -0.12 -0.04 0.07 -0.04 4.32 4.19 3kktA1 THR 289 HG23 -0.53 0.00 -0.02 -0.04 1.22 0.63 3kktA1 ASN 290 H -0.07 0.33 -0.39 -0.55 8.53 7.85 3kktA1 ASN 290 HA -0.04 0.04 0.29 -0.75 4.76 4.30 3kktA1 ASN 290 HB2 -0.04 0.18 0.09 -0.04 2.88 3.07 3kktA1 ASN 290 HB3 -0.03 -0.08 0.21 -0.04 2.79 2.85 3kktA1 ASN 290 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.90 3kktA1 ASN 290 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 3kktA1 SER 291 H -0.03 0.33 -0.05 -0.55 8.46 8.17 3kktA1 SER 291 HA -0.01 0.16 0.42 -0.75 4.49 4.31 3kktA1 SER 291 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 3kktA1 SER 291 HB3 0.02 0.12 0.09 -0.04 3.93 4.12 3kktA1 GLU 292 H -0.01 0.21 0.17 -0.55 8.60 8.41 3kktA1 GLU 292 HA -0.03 0.13 0.43 -0.75 4.29 4.07 3kktA1 GLU 292 HB2 -0.02 -0.03 0.17 -0.04 2.09 2.17 3kktA1 GLU 292 HB3 -0.04 0.04 -0.07 -0.04 1.99 1.88 3kktA1 GLU 292 HG2 -0.02 0.03 0.07 -0.04 2.34 2.37 3kktA1 GLU 292 HG3 -0.01 0.04 0.09 -0.04 2.34 2.41 3kktA1 LEU 293 H -0.03 0.10 -0.21 -0.55 8.37 7.68 3kktA1 LEU 293 HA -0.04 0.12 0.32 -0.75 4.35 4.00 3kktA1 LEU 293 HB2 -0.06 -0.05 0.04 -0.04 1.64 1.53 3kktA1 LEU 293 HB3 -0.01 0.01 -0.13 -0.04 1.64 1.47 3kktA1 LEU 293 HG -0.18 -0.01 0.00 -0.04 1.64 1.41 3kktA1 LEU 293 HD13 -0.42 0.02 -0.02 -0.04 0.93 0.46 3kktA1 LEU 293 HD23 -0.16 0.03 -0.00 -0.04 0.89 0.71 3kktA1 ALA 294 H -0.01 0.15 -0.29 -0.55 8.40 7.71 3kktA1 ALA 294 HA 0.04 -0.06 0.41 -0.75 4.34 3.97 3kktA1 ALA 294 HB3 -0.00 0.05 -0.09 -0.04 1.41 1.33 3kktA1 LEU 295 H -0.02 0.51 -0.21 -0.55 8.37 8.10 3kktA1 LEU 295 HA -0.02 0.04 0.42 -0.75 4.35 4.03 3kktA1 LEU 295 HB2 -0.04 0.06 0.07 -0.04 1.64 1.69 3kktA1 LEU 295 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.54 3kktA1 LEU 295 HG -0.02 0.00 -0.13 -0.04 1.64 1.44 3kktA1 LEU 295 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 3kktA1 LEU 295 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 3kktA1 MET 296 H -0.09 0.44 -0.18 -0.55 8.47 8.10 3kktA1 MET 296 HA -0.15 0.10 0.65 -0.75 4.52 4.36 3kktA1 MET 296 HB2 -0.18 0.02 0.07 -0.04 2.15 2.02 3kktA1 MET 296 HB3 -0.42 0.01 0.10 -0.04 2.03 1.67 3kktA1 MET 296 HG2 -0.48 -0.03 -0.05 -0.04 2.63 2.02 3kktA1 MET 296 HG3 -0.46 0.02 -0.04 -0.04 2.56 2.03 3kktA1 MET 296 HE3 -0.09 0.01 0.00 -0.04 2.10 1.98 3kktA1 TYR 297 H -0.02 0.46 -0.10 -0.55 8.29 8.09 3kktA1 TYR 297 HA -0.01 0.21 0.62 -0.75 4.56 4.63 3kktA1 TYR 297 HB2 -0.03 -0.00 0.08 -0.04 3.06 3.07 3kktA1 TYR 297 HB3 -0.02 0.08 0.07 -0.04 2.98 3.07 3kktA1 TYR 297 HD2 -0.02 0.03 0.01 -0.04 7.15 7.14 3kktA1 TYR 297 HE2 0.06 -0.02 -0.06 -0.04 6.85 6.78 3kktA1 ASN 298 H 0.01 0.25 -0.48 -0.55 8.53 7.76 3kktA1 ASN 298 HA 0.01 0.07 0.28 -0.75 4.76 4.36 3kktA1 ASN 298 HB2 0.04 0.12 -0.17 -0.04 2.88 2.83 3kktA1 ASN 298 HB3 0.02 -0.04 0.14 -0.04 2.79 2.87 3kktA1 ASN 298 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.95 3kktA1 ASN 298 HD22 0.03 -0.02 -0.18 -0.04 7.74 7.53 3kktA1 ASP 299 H 0.04 0.40 -0.08 -0.55 8.40 8.21 3kktA1 ASP 299 HA 0.02 -0.11 0.23 -0.75 4.63 4.01 3kktA1 ASP 299 HB2 0.01 0.20 -0.08 -0.04 2.71 2.79 3kktA1 ASP 299 HB3 0.00 -0.07 0.16 -0.04 2.70 2.75 3kktA1 GLU 300 H 0.06 0.50 -0.67 -0.55 8.60 7.95 3kktA1 GLU 300 HA 0.01 0.06 0.79 -0.75 4.29 4.39 3kktA1 GLU 300 HB2 0.03 0.22 0.01 -0.04 2.09 2.31 3kktA1 GLU 300 HB3 0.04 0.04 0.11 -0.04 1.99 2.13 3kktA1 GLU 300 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 3kktA1 GLU 300 HG3 0.01 -0.07 -0.08 -0.04 2.34 2.15 3kktA1 SER 301 H -0.01 0.19 0.15 -0.55 8.46 8.24 3kktA1 SER 301 HA -0.04 -0.06 0.33 -0.75 4.49 3.97 3kktA1 SER 301 HB2 -0.06 0.19 0.08 -0.04 3.95 4.12 3kktA1 SER 301 HB3 -0.05 -0.08 0.20 -0.04 3.93 3.96 3kktA1 VAL 302 H -0.04 0.12 -0.29 -0.55 8.24 7.48 3kktA1 VAL 302 HA -0.04 0.21 0.02 -0.75 4.13 3.55 3kktA1 VAL 302 HB -0.04 -0.11 0.04 -0.04 2.12 1.96 3kktA1 VAL 302 HG13 0.02 0.05 -0.36 -0.04 0.97 0.64 3kktA1 VAL 302 HG23 0.03 0.03 -0.19 -0.04 0.95 0.78 3kktA1 LEU 303 H -0.15 0.01 -0.11 -0.55 8.37 7.57 3kktA1 LEU 303 HA -0.31 0.14 0.37 -0.75 4.35 3.80 3kktA1 LEU 303 HB2 -0.20 -0.11 0.09 -0.04 1.64 1.38 3kktA1 LEU 303 HB3 -0.46 0.13 -0.04 -0.04 1.64 1.23 3kktA1 LEU 303 HG -0.19 -0.11 -0.05 -0.04 1.64 1.26 3kktA1 LEU 303 HD13 -0.51 0.00 0.03 -0.04 0.93 0.41 3kktA1 LEU 303 HD23 -0.25 0.03 0.01 -0.04 0.89 0.64 3kktA1 GLU 304 H -0.19 -0.02 -0.20 -0.55 8.60 7.64 3kktA1 GLU 304 HA -0.04 0.16 0.33 -0.75 4.29 3.98 3kktA1 GLU 304 HB2 -0.06 0.00 0.09 -0.04 2.09 2.08 3kktA1 GLU 304 HB3 0.02 0.11 -0.05 -0.04 1.99 2.03 3kktA1 GLU 304 HG2 0.08 0.08 -0.10 -0.04 2.34 2.36 3kktA1 GLU 304 HG3 0.15 0.12 -0.05 -0.04 2.34 2.52 3kktA1 ASN 305 H -0.29 0.64 -0.11 -0.55 8.53 8.22 3kktA1 ASN 305 HA -0.20 0.03 0.54 -0.75 4.76 4.38 3kktA1 ASN 305 HB2 -0.94 0.14 0.08 -0.04 2.88 2.12 3kktA1 ASN 305 HB3 -1.36 -0.05 -0.06 -0.04 2.79 1.28 3kktA1 ASN 305 HD21 -0.07 -0.08 -0.00 -0.04 7.03 6.83 3kktA1 ASN 305 HD22 -0.22 0.20 0.02 -0.04 7.74 7.70 3kktA1 HIS 306 H -0.37 0.39 -0.17 -0.55 8.41 7.71 3kktA1 HIS 306 HA -0.01 -0.03 0.40 -0.75 4.63 4.24 3kktA1 HIS 306 HB2 -0.07 0.01 0.14 -0.04 3.26 3.30 3kktA1 HIS 306 HB3 -0.31 0.16 0.17 -0.04 3.20 3.17 3kktA1 HIS 306 HD2 -0.03 0.13 -0.07 -0.04 6.97 6.96 3kktA1 HIS 306 HE1 0.08 -0.03 -0.01 -0.04 7.75 7.74 3kktA1 HIS 307 H -0.35 0.57 -0.17 -0.55 8.41 7.92 3kktA1 HIS 307 HA -0.18 0.15 0.37 -0.75 4.63 4.21 3kktA1 HIS 307 HB2 -0.03 0.06 0.04 -0.04 3.26 3.29 3kktA1 HIS 307 HB3 -0.07 0.10 -0.12 -0.04 3.20 3.07 3kktA1 HIS 307 HD2 0.01 0.07 -0.04 -0.04 6.97 6.96 3kktA1 HIS 307 HE1 -0.21 -0.11 -0.24 -0.04 7.75 7.14 3kktA1 LEU 308 H 0.05 0.43 -0.19 -0.55 8.37 8.12 3kktA1 LEU 308 HA 0.17 -0.00 0.36 -0.75 4.35 4.12 3kktA1 LEU 308 HB2 0.07 0.15 0.14 -0.04 1.64 1.96 3kktA1 LEU 308 HB3 0.23 -0.08 -0.06 -0.04 1.64 1.69 3kktA1 LEU 308 HG 0.12 0.05 0.00 -0.04 1.64 1.77 3kktA1 LEU 308 HD13 0.06 0.00 0.02 -0.04 0.93 0.97 3kktA1 LEU 308 HD23 0.26 0.00 -0.14 -0.04 0.89 0.97 3kktA1 ALA 309 H 0.04 0.63 -0.13 -0.55 8.40 8.40 3kktA1 ALA 309 HA 0.15 -0.03 0.36 -0.75 4.34 4.07 3kktA1 ALA 309 HB3 0.14 0.02 0.07 -0.04 1.41 1.60 3kktA1 VAL 310 H -0.12 0.74 -0.14 -0.55 8.24 8.17 3kktA1 VAL 310 HA -0.06 -0.05 0.36 -0.75 4.13 3.63 3kktA1 VAL 310 HB -0.22 0.19 0.11 -0.04 2.12 2.16 3kktA1 VAL 310 HG13 -0.17 -0.02 -0.17 -0.04 0.97 0.56 3kktA1 VAL 310 HG23 -0.40 0.01 -0.00 -0.04 0.95 0.51 3kktA1 GLY 311 H -0.03 0.80 -0.02 -0.55 8.43 8.63 3kktA1 GLY 311 HA2 -0.03 -0.04 0.35 -0.51 4.01 3.77 3kktA1 GLY 311 HA3 -0.09 0.06 0.29 -0.51 4.01 3.76 3kktA1 PHE 312 H 0.26 0.56 -0.31 -0.55 8.34 8.30 3kktA1 PHE 312 HA 0.22 0.05 0.61 -0.75 4.62 4.75 3kktA1 PHE 312 HB2 0.10 0.17 0.07 -0.04 3.15 3.44 3kktA1 PHE 312 HB3 0.11 -0.07 -0.03 -0.04 3.06 3.02 3kktA1 PHE 312 HD2 0.15 0.15 -0.02 -0.04 7.28 7.52 3kktA1 PHE 312 HE2 0.08 -0.03 -0.09 -0.04 7.38 7.30 3kktA1 PHE 312 HZ 0.15 -0.03 -0.06 -0.04 7.32 7.34 3kktA1 LYS 313 H 0.16 0.65 0.04 -0.55 8.42 8.71 3kktA1 LYS 313 HA 0.11 0.00 0.48 -0.75 4.32 4.16 3kktA1 LYS 313 HB2 0.04 0.14 0.18 -0.04 1.87 2.18 3kktA1 LYS 313 HB3 0.04 -0.07 -0.04 -0.04 1.79 1.68 3kktA1 LYS 313 HG2 0.09 -0.03 0.04 -0.04 1.46 1.52 3kktA1 LYS 313 HG3 0.07 0.00 -0.05 -0.04 1.46 1.44 3kktA1 LYS 313 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 3kktA1 LYS 313 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.65 3kktA1 LYS 313 HE2 0.06 0.01 -0.00 -0.04 2.99 3.01 3kktA1 LYS 313 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 3kktA1 LEU 314 H 0.07 0.53 -0.31 -0.55 8.37 8.11 3kktA1 LEU 314 HA -0.00 0.01 0.32 -0.75 4.35 3.92 3kktA1 LEU 314 HB2 0.04 0.15 -0.01 -0.04 1.64 1.78 3kktA1 LEU 314 HB3 -0.14 -0.06 0.03 -0.04 1.64 1.44 3kktA1 LEU 314 HG -0.21 0.15 0.01 -0.04 1.64 1.54 3kktA1 LEU 314 HD13 -0.42 -0.01 -0.15 -0.04 0.93 0.31 3kktA1 LEU 314 HD23 -0.50 -0.02 -0.07 -0.04 0.89 0.25 3kktA1 LEU 315 H 0.16 0.34 -0.56 -0.55 8.37 7.77 3kktA1 LEU 315 HA 0.05 0.14 0.40 -0.75 4.35 4.19 3kktA1 LEU 315 HB2 0.12 0.22 0.02 -0.04 1.64 1.96 3kktA1 LEU 315 HB3 -0.01 -0.20 0.02 -0.04 1.64 1.41 3kktA1 LEU 315 HG 0.02 0.16 0.09 -0.04 1.64 1.87 3kktA1 LEU 315 HD13 0.36 0.01 0.03 -0.04 0.93 1.28 3kktA1 LEU 315 HD23 -0.75 -0.04 0.07 -0.04 0.89 0.12 3kktA1 GLN 316 H 0.08 0.51 -0.33 -0.55 8.47 8.18 3kktA1 GLN 316 HA 0.04 0.03 0.45 -0.75 4.36 4.12 3kktA1 GLN 316 HB2 0.04 0.18 0.08 -0.04 2.15 2.41 3kktA1 GLN 316 HB3 0.03 -0.09 0.10 -0.04 2.02 2.02 3kktA1 GLN 316 HG2 0.08 -0.05 -0.04 -0.04 2.40 2.35 3kktA1 GLN 316 HG3 0.07 0.02 0.08 -0.04 2.39 2.52 3kktA1 GLN 316 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.91 3kktA1 GLN 316 HE22 0.05 0.02 -0.01 -0.04 7.69 7.71 3kktA1 GLU 317 H 0.04 0.19 -0.43 -0.55 8.60 7.86 3kktA1 GLU 317 HA 0.01 0.06 0.52 -0.75 4.29 4.13 3kktA1 GLU 317 HB2 0.03 0.15 -0.02 -0.04 2.09 2.20 3kktA1 GLU 317 HB3 0.02 -0.08 0.08 -0.04 1.99 1.97 3kktA1 GLU 317 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.24 3kktA1 GLU 317 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 3kktA1 GLU 318 H -0.01 0.09 0.10 -0.55 8.60 8.23 3kktA1 GLU 318 HA -0.11 0.01 0.36 -0.75 4.29 3.80 3kktA1 GLU 318 HB2 -0.07 0.02 0.12 -0.04 2.09 2.12 3kktA1 GLU 318 HB3 -0.05 0.02 0.09 -0.04 1.99 2.01 3kktA1 GLU 318 HG2 -0.17 0.00 -0.02 -0.04 2.34 2.12 3kktA1 GLU 318 HG3 -0.68 0.00 -0.12 -0.04 2.34 1.51 3kktA1 HIS 319 H -0.19 0.10 0.18 -0.55 8.41 7.95 3kktA1 HIS 319 HA 0.02 -0.04 0.31 -0.75 4.63 4.16 3kktA1 HIS 319 HB2 0.02 0.22 0.02 -0.04 3.26 3.48 3kktA1 HIS 319 HB3 0.02 -0.07 0.11 -0.04 3.20 3.22 3kktA1 HIS 319 HD2 0.01 0.05 -0.13 -0.04 6.97 6.86 3kktA1 HIS 319 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 3kktA1 CYS 320 H 0.05 0.20 -0.08 -0.55 8.50 8.11 3kktA1 CYS 320 HA 0.10 0.23 0.91 -0.75 4.58 5.07 3kktA1 CYS 320 HB2 0.07 0.20 -0.24 -0.04 2.97 2.96 3kktA1 CYS 320 HB3 0.22 0.05 0.10 -0.04 2.97 3.30 3kktA1 ASP 321 H 0.01 0.00 0.08 -0.55 8.40 7.95 3kktA1 ASP 321 HA -0.14 0.08 0.62 -0.75 4.63 4.44 3kktA1 ASP 321 HB2 0.00 0.23 0.18 -0.04 2.71 3.08 3kktA1 ASP 321 HB3 0.00 -0.07 0.23 -0.04 2.70 2.82 3kktA1 ILE 322 H -0.50 0.41 0.30 -0.55 8.25 7.92 3kktA1 ILE 322 HA -0.11 0.08 0.56 -0.75 4.18 3.95 3kktA1 ILE 322 HB -0.24 -0.03 0.05 -0.04 1.89 1.63 3kktA1 ILE 322 HG12 -1.14 0.14 0.11 -0.04 1.49 0.56 3kktA1 ILE 322 HG13 -1.97 -0.04 -0.16 -0.04 1.21 -1.00 3kktA1 ILE 322 HG23 -0.15 0.04 -0.16 -0.04 0.93 0.62 3kktA1 ILE 322 HD13 -0.78 0.00 -0.06 -0.04 0.88 -0.00 3kktA1 PHE 323 H -0.31 0.10 -0.20 -0.55 8.34 7.37 3kktA1 PHE 323 HA -0.06 0.22 0.77 -0.75 4.62 4.80 3kktA1 PHE 323 HB2 -0.06 0.04 -0.02 -0.04 3.15 3.07 3kktA1 PHE 323 HB3 -0.07 -0.03 0.09 -0.04 3.06 3.01 3kktA1 PHE 323 HD2 -0.15 0.07 -0.10 -0.04 7.28 7.06 3kktA1 PHE 323 HE2 -0.55 0.04 -0.11 -0.04 7.38 6.72 3kktA1 PHE 323 HZ -2.49 0.03 -0.11 -0.04 7.32 4.71 3kktA1 MET 324 H 0.01 0.23 -0.50 -0.55 8.47 7.67 3kktA1 MET 324 HA 0.06 0.03 0.34 -0.75 4.52 4.19 3kktA1 MET 324 HB2 0.02 0.18 0.16 -0.04 2.15 2.47 3kktA1 MET 324 HB3 0.04 -0.02 0.10 -0.04 2.03 2.11 3kktA1 MET 324 HG2 0.04 0.02 -0.18 -0.04 2.63 2.48 3kktA1 MET 324 HG3 0.04 -0.03 0.04 -0.04 2.56 2.57 3kktA1 MET 324 HE3 0.05 -0.00 0.02 -0.04 2.10 2.12 3kktA1 ASN 325 H 0.08 0.16 -0.24 -0.55 8.53 7.98 3kktA1 ASN 325 HA 0.06 0.11 0.40 -0.75 4.76 4.58 3kktA1 ASN 325 HB2 0.09 0.20 0.01 -0.04 2.88 3.14 3kktA1 ASN 325 HB3 0.06 -0.06 0.10 -0.04 2.79 2.85 3kktA1 ASN 325 HD21 0.05 -0.15 0.08 -0.04 7.03 6.97 3kktA1 ASN 325 HD22 0.07 0.61 0.23 -0.04 7.74 8.61 3kktA1 LEU 326 H 0.11 0.28 -0.53 -0.55 8.37 7.68 3kktA1 LEU 326 HA 0.13 0.03 0.54 -0.75 4.35 4.29 3kktA1 LEU 326 HB2 0.06 0.14 0.00 -0.04 1.64 1.80 3kktA1 LEU 326 HB3 0.03 -0.16 0.02 -0.04 1.64 1.50 3kktA1 LEU 326 HG 0.16 -0.02 0.06 -0.04 1.64 1.80 3kktA1 LEU 326 HD13 -0.21 -0.03 -0.09 -0.04 0.93 0.56 3kktA1 LEU 326 HD23 0.20 0.00 -0.05 -0.04 0.89 1.00 3kktA1 THR 327 H 0.07 0.05 0.17 -0.55 8.28 8.02 3kktA1 THR 327 HA 0.03 0.19 0.57 -0.75 4.39 4.43 3kktA1 THR 327 HB 0.03 -0.22 0.18 -0.04 4.32 4.27 3kktA1 THR 327 HG23 0.01 -0.14 0.10 -0.04 1.22 1.15 3kktA1 LYS 328 H 0.01 0.22 0.18 -0.55 8.42 8.27 3kktA1 LYS 328 HA 0.00 0.16 0.44 -0.75 4.32 4.17 3kktA1 LYS 328 HB2 0.01 0.06 0.16 -0.04 1.87 2.06 3kktA1 LYS 328 HB3 -0.00 -0.01 0.03 -0.04 1.79 1.76 3kktA1 LYS 328 HG2 -0.01 -0.04 0.15 -0.04 1.46 1.53 3kktA1 LYS 328 HG3 0.00 0.07 0.07 -0.04 1.46 1.56 3kktA1 LYS 328 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 3kktA1 LYS 328 HD3 -0.00 0.04 0.00 -0.04 1.68 1.67 3kktA1 LYS 328 HE2 0.00 -0.02 0.03 -0.04 2.99 2.97 3kktA1 LYS 328 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 3kktA1 LYS 329 H -0.00 0.04 -0.24 -0.55 8.42 7.67 3kktA1 LYS 329 HA -0.03 0.16 0.50 -0.75 4.32 4.20 3kktA1 LYS 329 HB2 -0.01 0.05 0.07 -0.04 1.87 1.94 3kktA1 LYS 329 HB3 -0.00 -0.06 0.09 -0.04 1.79 1.77 3kktA1 LYS 329 HG2 -0.02 -0.01 -0.20 -0.04 1.46 1.19 3kktA1 LYS 329 HG3 -0.03 0.03 0.01 -0.04 1.46 1.42 3kktA1 LYS 329 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 3kktA1 LYS 329 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 3kktA1 LYS 329 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 3kktA1 LYS 329 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 3kktA1 GLN 330 H 0.00 0.04 -0.09 -0.55 8.47 7.88 3kktA1 GLN 330 HA -0.02 0.03 0.38 -0.75 4.36 3.99 3kktA1 GLN 330 HB2 0.02 0.08 0.14 -0.04 2.15 2.35 3kktA1 GLN 330 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 3kktA1 GLN 330 HG2 0.06 0.01 0.07 -0.04 2.40 2.50 3kktA1 GLN 330 HG3 0.04 -0.07 0.11 -0.04 2.39 2.43 3kktA1 GLN 330 HE21 0.19 0.10 0.02 -0.04 6.97 7.25 3kktA1 GLN 330 HE22 0.17 -0.05 0.03 -0.04 7.69 7.80 3kktA1 ARG 331 H -0.04 0.58 -0.33 -0.55 8.46 8.13 3kktA1 ARG 331 HA -0.18 0.03 0.40 -0.75 4.34 3.83 3kktA1 ARG 331 HB2 -0.02 0.18 -0.03 -0.04 1.90 1.99 3kktA1 ARG 331 HB3 -0.03 0.05 -0.00 -0.04 1.80 1.77 3kktA1 ARG 331 HG2 -0.02 -0.02 -0.09 -0.04 1.67 1.51 3kktA1 ARG 331 HG3 -0.12 -0.07 0.02 -0.04 1.67 1.46 3kktA1 ARG 331 HD2 0.13 -0.08 -0.09 -0.04 3.22 3.14 3kktA1 ARG 331 HD3 0.07 0.20 -0.05 -0.04 3.22 3.41 3kktA1 GLN 332 H -0.05 0.38 -0.22 -0.55 8.47 8.04 3kktA1 GLN 332 HA -0.07 0.04 0.46 -0.75 4.36 4.03 3kktA1 GLN 332 HB2 -0.05 0.13 0.24 -0.04 2.15 2.43 3kktA1 GLN 332 HB3 -0.06 -0.05 -0.00 -0.04 2.02 1.87 3kktA1 GLN 332 HG2 -0.05 -0.03 0.06 -0.04 2.40 2.33 3kktA1 GLN 332 HG3 -0.04 0.06 0.10 -0.04 2.39 2.47 3kktA1 GLN 332 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 3kktA1 GLN 332 HE22 -0.03 0.00 0.00 -0.04 7.69 7.62 3kktA1 THR 333 H -0.07 0.45 -0.22 -0.55 8.28 7.89 3kktA1 THR 333 HA -0.09 0.05 0.51 -0.75 4.39 4.10 3kktA1 THR 333 HB -0.06 0.05 0.09 -0.04 4.32 4.36 3kktA1 THR 333 HG23 -0.10 -0.02 -0.09 -0.04 1.22 0.98 3kktA1 LEU 334 H -0.11 0.68 -0.03 -0.55 8.37 8.37 3kktA1 LEU 334 HA -0.07 -0.01 0.42 -0.75 4.35 3.93 3kktA1 LEU 334 HB2 -0.27 -0.02 0.11 -0.04 1.64 1.43 3kktA1 LEU 334 HB3 -0.29 0.12 0.19 -0.04 1.64 1.61 3kktA1 LEU 334 HG -0.20 -0.05 -0.23 -0.04 1.64 1.12 3kktA1 LEU 334 HD13 -0.35 -0.00 -0.07 -0.04 0.93 0.47 3kktA1 LEU 334 HD23 -1.28 0.01 -0.09 -0.04 0.89 -0.52 3kktA1 ARG 335 H -0.10 0.63 -0.19 -0.55 8.46 8.25 3kktA1 ARG 335 HA 0.08 0.00 0.34 -0.75 4.34 4.01 3kktA1 ARG 335 HB2 -0.13 0.15 0.11 -0.04 1.90 1.99 3kktA1 ARG 335 HB3 -0.12 0.06 0.09 -0.04 1.80 1.79 3kktA1 ARG 335 HG2 -0.34 -0.03 -0.10 -0.04 1.67 1.16 3kktA1 ARG 335 HG3 -0.85 -0.02 0.01 -0.04 1.67 0.77 3kktA1 ARG 335 HD2 -0.38 0.00 -0.05 -0.04 3.22 2.75 3kktA1 ARG 335 HD3 -0.19 0.00 -0.04 -0.04 3.22 2.95 3kktA1 LYS 336 H -0.03 0.47 -0.19 -0.55 8.42 8.11 3kktA1 LYS 336 HA 0.01 0.01 0.36 -0.75 4.32 3.94 3kktA1 LYS 336 HB2 -0.03 0.09 0.15 -0.04 1.87 2.04 3kktA1 LYS 336 HB3 0.01 0.07 0.15 -0.04 1.79 1.97 3kktA1 LYS 336 HG2 0.14 -0.02 -0.16 -0.04 1.46 1.38 3kktA1 LYS 336 HG3 0.05 -0.02 0.02 -0.04 1.46 1.47 3kktA1 LYS 336 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 3kktA1 LYS 336 HD3 -0.03 0.02 -0.00 -0.04 1.68 1.63 3kktA1 LYS 336 HE2 -0.18 0.04 0.01 -0.04 2.99 2.81 3kktA1 LYS 336 HE3 -0.13 -0.04 -0.04 -0.04 2.99 2.74 3kktA1 MET 337 H 0.07 0.54 -0.18 -0.55 8.47 8.35 3kktA1 MET 337 HA 0.13 0.00 0.43 -0.75 4.52 4.33 3kktA1 MET 337 HB2 0.08 0.11 0.15 -0.04 2.15 2.44 3kktA1 MET 337 HB3 0.08 -0.04 -0.02 -0.04 2.03 2.01 3kktA1 MET 337 HG2 0.36 -0.06 -0.00 -0.04 2.63 2.88 3kktA1 MET 337 HG3 0.17 0.24 0.06 -0.04 2.56 2.99 3kktA1 MET 337 HE3 0.03 0.04 -0.28 -0.04 2.10 1.85 3kktA1 VAL 338 H 0.12 0.66 -0.05 -0.55 8.24 8.43 3kktA1 VAL 338 HA 0.14 0.01 0.34 -0.75 4.13 3.86 3kktA1 VAL 338 HB 0.41 0.08 0.12 -0.04 2.12 2.70 3kktA1 VAL 338 HG13 0.32 -0.02 -0.16 -0.04 0.97 1.07 3kktA1 VAL 338 HG23 0.27 0.06 0.04 -0.04 0.95 1.27 3kktA1 ILE 339 H 0.13 0.66 -0.07 -0.55 8.25 8.43 3kktA1 ILE 339 HA 0.13 -0.00 0.38 -0.75 4.18 3.93 3kktA1 ILE 339 HB 0.03 0.11 0.10 -0.04 1.89 2.09 3kktA1 ILE 339 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.41 3kktA1 ILE 339 HG13 0.02 0.04 0.06 -0.04 1.21 1.29 3kktA1 ILE 339 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.79 3kktA1 ILE 339 HD13 -0.13 -0.02 -0.12 -0.04 0.88 0.56 3kktA1 ASP 340 H 0.07 0.46 -0.30 -0.55 8.40 8.08 3kktA1 ASP 340 HA 0.03 -0.02 0.36 -0.75 4.63 4.24 3kktA1 ASP 340 HB2 0.06 0.16 0.16 -0.04 2.71 3.05 3kktA1 ASP 340 HB3 0.04 0.09 0.15 -0.04 2.70 2.93 3kktA1 MET 341 H 0.05 0.65 -0.02 -0.55 8.47 8.61 3kktA1 MET 341 HA 0.01 0.00 0.40 -0.75 4.52 4.18 3kktA1 MET 341 HB2 0.05 0.08 0.09 -0.04 2.15 2.32 3kktA1 MET 341 HB3 0.01 -0.02 -0.09 -0.04 2.03 1.89 3kktA1 MET 341 HG2 -0.01 0.03 -0.37 -0.04 2.63 2.24 3kktA1 MET 341 HG3 0.01 0.00 -0.09 -0.04 2.56 2.44 3kktA1 MET 341 HE3 0.04 0.03 -0.33 -0.04 2.10 1.79 3kktA1 VAL 342 H 0.08 0.57 -0.15 -0.55 8.24 8.18 3kktA1 VAL 342 HA 0.09 0.07 0.43 -0.75 4.13 3.97 3kktA1 VAL 342 HB 0.11 0.06 0.07 -0.04 2.12 2.32 3kktA1 VAL 342 HG13 0.16 -0.02 -0.07 -0.04 0.97 1.00 3kktA1 VAL 342 HG23 0.10 0.03 -0.04 -0.04 0.95 1.00 3kktA1 LEU 343 H 0.05 0.61 -0.05 -0.55 8.37 8.44 3kktA1 LEU 343 HA 0.03 -0.04 0.47 -0.75 4.35 4.05 3kktA1 LEU 343 HB2 0.02 0.15 0.11 -0.04 1.64 1.88 3kktA1 LEU 343 HB3 0.01 -0.09 0.01 -0.04 1.64 1.53 3kktA1 LEU 343 HG 0.02 0.11 0.05 -0.04 1.64 1.78 3kktA1 LEU 343 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 3kktA1 LEU 343 HD23 -0.03 -0.03 -0.08 -0.04 0.89 0.71 3kktA1 ALA 344 H 0.02 0.42 -0.39 -0.55 8.40 7.90 3kktA1 ALA 344 HA -0.04 -0.01 0.46 -0.75 4.34 3.99 3kktA1 ALA 344 HB3 -0.04 0.07 0.07 -0.04 1.41 1.47 3kktA1 THR 345 H 0.07 0.42 -0.55 -0.55 8.28 7.66 3kktA1 THR 345 HA 0.18 0.09 0.47 -0.75 4.39 4.38 3kktA1 THR 345 HB 0.24 -0.10 0.11 -0.04 4.32 4.53 3kktA1 THR 345 HG23 0.07 0.02 -0.02 -0.04 1.22 1.25 3kktA1 ASP 346 H 0.05 0.46 -0.50 -0.55 8.40 7.85 3kktA1 ASP 346 HA 0.09 -0.06 0.61 -0.75 4.63 4.50 3kktA1 ASP 346 HB2 0.02 0.10 0.17 -0.04 2.71 2.95 3kktA1 ASP 346 HB3 0.02 0.09 0.13 -0.04 2.70 2.89 3kktA1 MET 347 H 0.11 0.12 0.24 -0.55 8.47 8.39 3kktA1 MET 347 HA 0.19 0.18 0.34 -0.75 4.52 4.47 3kktA1 MET 347 HB2 0.08 -0.07 0.17 -0.04 2.15 2.29 3kktA1 MET 347 HB3 0.04 0.02 0.04 -0.04 2.03 2.09 3kktA1 MET 347 HG2 0.27 0.08 0.10 -0.04 2.63 3.04 3kktA1 MET 347 HG3 0.43 -0.02 0.05 -0.04 2.56 2.98 3kktA1 MET 347 HE3 0.24 -0.02 0.04 -0.04 2.10 2.31 3kktA1 SER 348 H 0.03 0.05 -0.15 -0.55 8.46 7.84 3kktA1 SER 348 HA 0.02 0.05 0.58 -0.75 4.49 4.39 3kktA1 SER 348 HB2 0.00 0.17 0.18 -0.04 3.95 4.25 3kktA1 SER 348 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 3kktA1 LYS 349 H 0.04 0.47 -0.57 -0.55 8.42 7.81 3kktA1 LYS 349 HA 0.00 0.13 0.82 -0.75 4.32 4.52 3kktA1 LYS 349 HB2 -0.02 0.31 0.06 -0.04 1.87 2.18 3kktA1 LYS 349 HB3 -0.03 -0.05 0.13 -0.04 1.79 1.80 3kktA1 LYS 349 HG2 0.00 -0.16 -0.19 -0.04 1.46 1.07 3kktA1 LYS 349 HG3 -0.01 0.08 -0.01 -0.04 1.46 1.48 3kktA1 LYS 349 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 3kktA1 LYS 349 HD3 -0.01 0.01 0.01 -0.04 1.68 1.66 3kktA1 LYS 349 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3kktA1 LYS 349 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.84 3kktA1 HIS 350 H 0.14 0.36 -0.22 -0.55 8.41 8.15 3kktA1 HIS 350 HA -0.08 0.14 0.32 -0.75 4.63 4.26 3kktA1 HIS 350 HB2 0.17 0.06 0.14 -0.04 3.26 3.59 3kktA1 HIS 350 HB3 0.10 0.02 0.20 -0.04 3.20 3.47 3kktA1 HIS 350 HD2 0.12 -0.03 -0.03 -0.04 6.97 6.98 3kktA1 HIS 350 HE1 0.10 0.01 0.01 -0.04 7.75 7.83 3kktA1 MET 351 H 0.06 0.14 -0.07 -0.55 8.47 8.05 3kktA1 MET 351 HA -0.16 0.10 0.42 -0.75 4.52 4.12 3kktA1 MET 351 HB2 0.01 -0.03 0.10 -0.04 2.15 2.19 3kktA1 MET 351 HB3 -0.01 0.04 0.01 -0.04 2.03 2.03 3kktA1 MET 351 HG2 0.11 -0.03 0.08 -0.04 2.63 2.76 3kktA1 MET 351 HG3 0.06 0.02 0.05 -0.04 2.56 2.64 3kktA1 MET 351 HE3 0.05 0.00 0.02 -0.04 2.10 2.14 3kktA1 SER 352 H -0.03 0.11 -0.17 -0.55 8.46 7.83 3kktA1 SER 352 HA -0.03 0.02 0.40 -0.75 4.49 4.11 3kktA1 SER 352 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.97 3kktA1 SER 352 HB3 -0.03 0.03 0.07 -0.04 3.93 3.97 3kktA1 LEU 353 H -0.10 0.40 -0.39 -0.55 8.37 7.73 3kktA1 LEU 353 HA -0.06 0.02 0.41 -0.75 4.35 3.96 3kktA1 LEU 353 HB2 -0.12 0.11 0.09 -0.04 1.64 1.68 3kktA1 LEU 353 HB3 -0.17 0.08 0.10 -0.04 1.64 1.62 3kktA1 LEU 353 HG -0.06 -0.07 -0.07 -0.04 1.64 1.40 3kktA1 LEU 353 HD13 -0.06 -0.02 -0.00 -0.04 0.93 0.81 3kktA1 LEU 353 HD23 -0.22 0.02 -0.12 -0.04 0.89 0.53 3kktA1 LEU 354 H -0.21 0.65 0.09 -0.55 8.37 8.35 3kktA1 LEU 354 HA -0.06 0.02 0.52 -0.75 4.35 4.08 3kktA1 LEU 354 HB2 -0.31 0.04 0.12 -0.04 1.64 1.44 3kktA1 LEU 354 HB3 -0.24 0.07 0.19 -0.04 1.64 1.62 3kktA1 LEU 354 HG -0.05 -0.03 -0.23 -0.04 1.64 1.29 3kktA1 LEU 354 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.86 3kktA1 LEU 354 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 3kktA1 ALA 355 H -0.08 0.60 -0.12 -0.55 8.40 8.25 3kktA1 ALA 355 HA -0.03 0.01 0.41 -0.75 4.34 3.98 3kktA1 ALA 355 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 3kktA1 ASP 356 H -0.04 0.36 -0.24 -0.55 8.40 7.94 3kktA1 ASP 356 HA -0.02 0.04 0.57 -0.75 4.63 4.47 3kktA1 ASP 356 HB2 -0.03 0.15 0.15 -0.04 2.71 2.95 3kktA1 ASP 356 HB3 -0.02 -0.04 -0.02 -0.04 2.70 2.58 3kktA1 LEU 357 H -0.02 0.45 -0.14 -0.55 8.37 8.11 3kktA1 LEU 357 HA -0.01 0.03 0.50 -0.75 4.35 4.13 3kktA1 LEU 357 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 3kktA1 LEU 357 HB3 0.00 0.11 0.18 -0.04 1.64 1.89 3kktA1 LEU 357 HG 0.02 -0.02 -0.18 -0.04 1.64 1.41 3kktA1 LEU 357 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 3kktA1 LEU 357 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.91 3kktA1 LYS 358 H -0.02 0.62 -0.06 -0.55 8.42 8.41 3kktA1 LYS 358 HA -0.02 0.02 0.50 -0.75 4.32 4.07 3kktA1 LYS 358 HB2 -0.02 0.16 0.17 -0.04 1.87 2.15 3kktA1 LYS 358 HB3 -0.01 -0.04 -0.00 -0.04 1.79 1.69 3kktA1 LYS 358 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 3kktA1 LYS 358 HG3 -0.01 0.09 0.07 -0.04 1.46 1.56 3kktA1 LYS 358 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 3kktA1 LYS 358 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 3kktA1 LYS 358 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3kktA1 LYS 358 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.92 3kktA1 THR 359 H -0.02 0.39 -0.26 -0.55 8.28 7.85 3kktA1 THR 359 HA -0.02 -0.00 0.39 -0.75 4.39 4.01 3kktA1 THR 359 HB -0.02 0.17 0.11 -0.04 4.32 4.54 3kktA1 THR 359 HG23 -0.01 -0.03 -0.00 -0.04 1.22 1.13 3kktA1 MET 360 H -0.02 0.32 -0.46 -0.55 8.47 7.76 3kktA1 MET 360 HA -0.03 0.05 0.51 -0.75 4.52 4.30 3kktA1 MET 360 HB2 -0.02 0.09 0.12 -0.04 2.15 2.29 3kktA1 MET 360 HB3 -0.03 0.09 0.06 -0.04 2.03 2.11 3kktA1 MET 360 HG2 -0.04 0.00 0.02 -0.04 2.63 2.57 3kktA1 MET 360 HG3 -0.03 -0.06 0.02 -0.04 2.56 2.46 3kktA1 MET 360 HE3 -0.04 0.01 -0.08 -0.04 2.10 1.95 3kktA1 VAL 361 H -0.04 0.43 -0.10 -0.55 8.24 7.98 3kktA1 VAL 361 HA -0.07 0.05 0.56 -0.75 4.13 3.93 3kktA1 VAL 361 HB -0.04 0.09 0.21 -0.04 2.12 2.34 3kktA1 VAL 361 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.73 3kktA1 VAL 361 HG23 -0.08 0.05 0.03 -0.04 0.95 0.91 3kktA1 GLU 362 H -0.03 0.57 -0.05 -0.55 8.60 8.55 3kktA1 GLU 362 HA -0.03 -0.00 0.33 -0.75 4.29 3.84 3kktA1 GLU 362 HB2 -0.02 0.10 0.08 -0.04 2.09 2.21 3kktA1 GLU 362 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.94 3kktA1 GLU 362 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.26 3kktA1 GLU 362 HG3 -0.02 0.11 0.06 -0.04 2.34 2.45 3kktA1 THR 363 H -0.03 0.19 -0.89 -0.55 8.28 7.00 3kktA1 THR 363 HA -0.03 0.16 0.83 -0.75 4.39 4.60 3kktA1 THR 363 HB -0.02 -0.08 0.15 -0.04 4.32 4.33 3kktA1 THR 363 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.04 3kktA1 LYS 364 H -0.04 0.49 -0.06 -0.55 8.42 8.26 3kktA1 LYS 364 HA -0.05 0.01 0.49 -0.75 4.32 4.02 3kktA1 LYS 364 HB2 -0.08 -0.05 0.12 -0.04 1.87 1.82 3kktA1 LYS 364 HB3 -0.07 0.04 0.27 -0.04 1.79 1.99 3kktA1 LYS 364 HG2 -0.05 0.01 0.10 -0.04 1.46 1.48 3kktA1 LYS 364 HG3 -0.06 -0.09 -0.15 -0.04 1.46 1.12 3kktA1 LYS 364 HD2 -0.08 0.06 0.04 -0.04 1.69 1.66 3kktA1 LYS 364 HD3 -0.07 -0.02 0.08 -0.04 1.68 1.62 3kktA1 LYS 364 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.89 3kktA1 LYS 364 HE3 -0.05 -0.05 -0.01 -0.04 2.99 2.84 3kktA1 LYS 365 H -0.05 0.19 0.29 -0.55 8.42 8.29 3kktA1 LYS 365 HA -0.04 0.16 0.93 -0.75 4.32 4.62 3kktA1 LYS 365 HB2 -0.04 0.02 0.23 -0.04 1.87 2.04 3kktA1 LYS 365 HB3 -0.04 -0.04 0.06 -0.04 1.79 1.73 3kktA1 LYS 365 HG2 -0.03 0.02 -0.00 -0.04 1.46 1.41 3kktA1 LYS 365 HG3 -0.03 0.19 -0.20 -0.04 1.46 1.38 3kktA1 LYS 365 HD2 -0.03 -0.05 0.05 -0.04 1.69 1.62 3kktA1 LYS 365 HD3 -0.03 -0.06 0.02 -0.04 1.68 1.57 3kktA1 LYS 365 HE2 -0.02 0.12 0.01 -0.04 2.99 3.05 3kktA1 LYS 365 HE3 -0.02 -0.09 0.02 -0.04 2.99 2.86 3kktA1 VAL 366 H -0.04 0.21 0.16 -0.55 8.24 8.02 3kktA1 VAL 366 HA -0.05 0.19 1.01 -0.75 4.13 4.53 3kktA1 VAL 366 HB -0.05 0.08 -0.16 -0.04 2.12 1.95 3kktA1 VAL 366 HG13 -0.07 -0.01 -0.26 -0.04 0.97 0.59 3kktA1 VAL 366 HG23 -0.04 -0.02 -0.11 -0.04 0.95 0.74 3kktA1 THR 367 H -0.04 0.71 0.17 -0.55 8.28 8.57 3kktA1 THR 367 HA -0.03 0.15 0.78 -0.75 4.39 4.53 3kktA1 THR 367 HB -0.03 -0.13 0.17 -0.04 4.32 4.29 3kktA1 THR 367 HG23 -0.03 0.04 -0.01 -0.04 1.22 1.17 3kktA1 SER 368 H -0.02 0.14 0.15 -0.55 8.46 8.18 3kktA1 SER 368 HA -0.02 0.16 0.28 -0.75 4.49 4.15 3kktA1 SER 368 HB2 -0.02 0.04 0.07 -0.04 3.95 4.00 3kktA1 SER 368 HB3 -0.02 0.02 0.12 -0.04 3.93 4.01 3kktA1 SER 369 H -0.02 -0.01 -0.22 -0.55 8.46 7.66 3kktA1 SER 369 HA -0.02 0.13 0.56 -0.75 4.49 4.41 3kktA1 SER 369 HB2 -0.02 0.06 0.05 -0.04 3.95 3.99 3kktA1 SER 369 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.94 3kktA1 GLY 370 H -0.03 0.24 -0.35 -0.55 8.43 7.74 3kktA1 GLY 370 HA2 -0.04 0.08 0.22 -0.51 4.01 3.76 3kktA1 GLY 370 HA3 -0.03 0.18 0.78 -0.51 4.01 4.43 3kktA1 VAL 371 H -0.04 -0.11 -0.07 -0.55 8.24 7.47 3kktA1 VAL 371 HA -0.06 0.09 0.44 -0.75 4.13 3.85 3kktA1 VAL 371 HB -0.05 -0.14 0.06 -0.04 2.12 1.96 3kktA1 VAL 371 HG13 -0.06 0.09 -0.04 -0.04 0.97 0.91 3kktA1 VAL 371 HG23 -0.03 -0.02 -0.02 -0.04 0.95 0.84 3kktA1 LEU 372 H -0.09 0.54 0.39 -0.55 8.37 8.66 3kktA1 LEU 372 HA -0.08 0.12 0.67 -0.75 4.35 4.30 3kktA1 LEU 372 HB2 -0.13 0.09 0.21 -0.04 1.64 1.77 3kktA1 LEU 372 HB3 -0.11 -0.07 0.03 -0.04 1.64 1.44 3kktA1 LEU 372 HG -0.12 0.04 0.18 -0.04 1.64 1.70 3kktA1 LEU 372 HD13 -0.19 0.01 -0.06 -0.04 0.93 0.65 3kktA1 LEU 372 HD23 -0.12 0.03 0.08 -0.04 0.89 0.84 3kktA1 LEU 373 H -0.07 0.75 0.39 -0.55 8.37 8.88 3kktA1 LEU 373 HA -0.08 0.14 0.92 -0.75 4.35 4.57 3kktA1 LEU 373 HB2 -0.05 0.00 -0.12 -0.04 1.64 1.43 3kktA1 LEU 373 HB3 -0.05 -0.02 0.10 -0.04 1.64 1.63 3kktA1 LEU 373 HG -0.05 -0.05 -0.09 -0.04 1.64 1.41 3kktA1 LEU 373 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.80 3kktA1 LEU 373 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 3kktA1 LEU 374 H -0.10 0.28 -0.04 -0.55 8.37 7.97 3kktA1 LEU 374 HA -0.05 0.12 0.84 -0.75 4.35 4.51 3kktA1 LEU 374 HB2 -0.14 0.04 0.08 -0.04 1.64 1.58 3kktA1 LEU 374 HB3 -0.06 -0.12 -0.06 -0.04 1.64 1.36 3kktA1 LEU 374 HG -0.12 -0.02 -0.49 -0.04 1.64 0.97 3kktA1 LEU 374 HD13 -0.15 0.01 -0.13 -0.04 0.93 0.62 3kktA1 LEU 374 HD23 -0.06 0.04 -0.07 -0.04 0.89 0.76 3kktA1 ASP 375 H -0.03 0.19 0.02 -0.55 8.40 8.03 3kktA1 ASP 375 HA -0.02 0.11 0.27 -0.75 4.63 4.23 3kktA1 ASP 375 HB2 -0.01 0.01 0.04 -0.04 2.71 2.71 3kktA1 ASP 375 HB3 -0.02 0.05 0.07 -0.04 2.70 2.76 3kktA1 ASN 376 H 0.00 0.05 -0.01 -0.55 8.53 8.03 3kktA1 ASN 376 HA 0.05 0.32 1.02 -0.75 4.76 5.41 3kktA1 ASN 376 HB2 0.03 0.01 0.06 -0.04 2.88 2.94 3kktA1 ASN 376 HB3 0.06 -0.11 0.10 -0.04 2.79 2.80 3kktA1 ASN 376 HD21 0.02 0.05 -0.01 -0.04 7.03 7.05 3kktA1 ASN 376 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 3kktA1 TYR 377 H 0.18 0.20 0.16 -0.55 8.29 8.29 3kktA1 TYR 377 HA 0.04 0.09 0.26 -0.75 4.56 4.20 3kktA1 TYR 377 HB2 0.02 0.05 0.14 -0.04 3.06 3.23 3kktA1 TYR 377 HB3 0.02 0.00 0.13 -0.04 2.98 3.09 3kktA1 TYR 377 HD2 0.03 -0.00 -0.05 -0.04 7.15 7.09 3kktA1 TYR 377 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 3kktA1 THR 378 H 0.07 0.08 -0.19 -0.55 8.28 7.70 3kktA1 THR 378 HA -0.14 0.08 0.32 -0.75 4.39 3.90 3kktA1 THR 378 HB 0.00 -0.01 0.01 -0.04 4.32 4.29 3kktA1 THR 378 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.13 3kktA1 ASP 379 H -0.02 0.18 -0.21 -0.55 8.40 7.80 3kktA1 ASP 379 HA -0.03 0.13 0.53 -0.75 4.63 4.50 3kktA1 ASP 379 HB2 -0.02 0.02 0.07 -0.04 2.71 2.74 3kktA1 ASP 379 HB3 -0.03 0.09 0.04 -0.04 2.70 2.76 3kktA1 ARG 380 H -0.02 0.33 -0.10 -0.55 8.46 8.12 3kktA1 ARG 380 HA 0.15 0.08 0.36 -0.75 4.34 4.18 3kktA1 ARG 380 HB2 0.05 -0.02 0.06 -0.04 1.90 1.95 3kktA1 ARG 380 HB3 0.24 -0.05 -0.05 -0.04 1.80 1.90 3kktA1 ARG 380 HG2 -0.06 0.01 -0.03 -0.04 1.67 1.55 3kktA1 ARG 380 HG3 0.01 0.09 -0.12 -0.04 1.67 1.60 3kktA1 ARG 380 HD2 0.17 -0.12 -0.02 -0.04 3.22 3.20 3kktA1 ARG 380 HD3 -0.00 0.21 -0.01 -0.04 3.22 3.38 3kktA1 ILE 381 H -0.29 0.74 -0.07 -0.55 8.25 8.08 3kktA1 ILE 381 HA -0.11 0.01 0.43 -0.75 4.18 3.75 3kktA1 ILE 381 HB -0.97 -0.03 0.06 -0.04 1.89 0.90 3kktA1 ILE 381 HG12 -0.12 0.01 -0.05 -0.04 1.49 1.29 3kktA1 ILE 381 HG13 -0.10 0.00 -0.07 -0.04 1.21 1.01 3kktA1 ILE 381 HG23 -0.32 0.03 -0.05 -0.04 0.93 0.55 3kktA1 ILE 381 HD13 -0.00 0.00 0.04 -0.04 0.88 0.88 3kktA1 GLN 382 H -0.07 0.34 -0.37 -0.55 8.47 7.82 3kktA1 GLN 382 HA -0.02 0.02 0.37 -0.75 4.36 3.97 3kktA1 GLN 382 HB2 -0.04 0.17 0.17 -0.04 2.15 2.42 3kktA1 GLN 382 HB3 -0.01 0.09 0.07 -0.04 2.02 2.14 3kktA1 GLN 382 HG2 0.00 -0.04 -0.02 -0.04 2.40 2.31 3kktA1 GLN 382 HG3 -0.02 -0.04 0.02 -0.04 2.39 2.31 3kktA1 GLN 382 HE21 -0.02 0.29 -0.30 -0.04 6.97 6.90 3kktA1 GLN 382 HE22 -0.00 -0.06 -0.24 -0.04 7.69 7.34 3kktA1 VAL 383 H 0.07 0.41 -0.22 -0.55 8.24 7.95 3kktA1 VAL 383 HA 0.18 0.06 0.43 -0.75 4.13 4.05 3kktA1 VAL 383 HB 0.35 0.09 0.10 -0.04 2.12 2.62 3kktA1 VAL 383 HG13 0.31 -0.01 -0.11 -0.04 0.97 1.12 3kktA1 VAL 383 HG23 0.06 0.08 0.01 -0.04 0.95 1.06 3kktA1 LEU 384 H 0.06 0.40 -0.14 -0.55 8.37 8.14 3kktA1 LEU 384 HA -0.06 0.02 0.34 -0.75 4.35 3.90 3kktA1 LEU 384 HB2 -0.05 0.09 0.10 -0.04 1.64 1.73 3kktA1 LEU 384 HB3 -0.10 -0.04 -0.00 -0.04 1.64 1.45 3kktA1 LEU 384 HG -0.17 0.19 0.08 -0.04 1.64 1.69 3kktA1 LEU 384 HD13 -0.11 -0.04 -0.07 -0.04 0.93 0.67 3kktA1 LEU 384 HD23 -0.82 -0.01 -0.06 -0.04 0.89 -0.04 3kktA1 ARG 385 H -0.00 0.55 -0.20 -0.55 8.46 8.26 3kktA1 ARG 385 HA -0.01 0.02 0.45 -0.75 4.34 4.04 3kktA1 ARG 385 HB2 -0.00 0.18 0.15 -0.04 1.90 2.19 3kktA1 ARG 385 HB3 -0.02 -0.01 -0.06 -0.04 1.80 1.67 3kktA1 ARG 385 HG2 -0.01 -0.01 -0.12 -0.04 1.67 1.49 3kktA1 ARG 385 HG3 -0.02 0.10 -0.05 -0.04 1.67 1.66 3kktA1 ARG 385 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.12 3kktA1 ARG 385 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.08 3kktA1 ASN 386 H 0.05 0.45 -0.22 -0.55 8.53 8.27 3kktA1 ASN 386 HA 0.05 0.02 0.29 -0.75 4.76 4.37 3kktA1 ASN 386 HB2 0.21 0.12 0.13 -0.04 2.88 3.30 3kktA1 ASN 386 HB3 0.12 -0.05 0.01 -0.04 2.79 2.83 3kktA1 ASN 386 HD21 0.01 -0.07 0.03 -0.04 7.03 6.95 3kktA1 ASN 386 HD22 0.06 0.72 0.21 -0.04 7.74 8.69 3kktA1 MET 387 H -0.01 0.55 -0.20 -0.55 8.47 8.28 3kktA1 MET 387 HA -0.90 0.02 0.46 -0.75 4.52 3.34 3kktA1 MET 387 HB2 0.08 0.10 0.01 -0.04 2.15 2.30 3kktA1 MET 387 HB3 -0.09 0.05 0.12 -0.04 2.03 2.06 3kktA1 MET 387 HG2 -0.17 -0.05 -0.19 -0.04 2.63 2.18 3kktA1 MET 387 HG3 -0.25 -0.02 -0.05 -0.04 2.56 2.20 3kktA1 MET 387 HE3 -0.11 -0.02 -0.08 -0.04 2.10 1.86 3kktA1 VAL 388 H -0.10 0.65 -0.04 -0.55 8.24 8.21 3kktA1 VAL 388 HA -0.13 -0.01 0.40 -0.75 4.13 3.63 3kktA1 VAL 388 HB -0.05 0.18 0.09 -0.04 2.12 2.30 3kktA1 VAL 388 HG13 -0.14 -0.02 -0.17 -0.04 0.97 0.60 3kktA1 VAL 388 HG23 -0.06 0.01 0.03 -0.04 0.95 0.88 3kktA1 HIS 389 H -0.01 0.48 -0.30 -0.55 8.41 8.04 3kktA1 HIS 389 HA -0.06 0.02 0.42 -0.75 4.63 4.25 3kktA1 HIS 389 HB2 -0.04 0.11 -0.04 -0.04 3.26 3.25 3kktA1 HIS 389 HB3 -0.10 0.04 0.06 -0.04 3.20 3.15 3kktA1 HIS 389 HD2 0.01 -0.01 -0.10 -0.04 6.97 6.82 3kktA1 HIS 389 HE1 0.13 -0.07 -0.08 -0.04 7.75 7.68 3kktA1 CYS 390 H -0.35 0.55 -0.26 -0.55 8.50 7.90 3kktA1 CYS 390 HA -0.54 0.02 0.44 -0.75 4.58 3.75 3kktA1 CYS 390 HB2 -0.97 0.15 0.19 -0.04 2.97 2.29 3kktA1 CYS 390 HB3 -1.50 -0.09 -0.10 -0.04 2.97 1.24 3kktA1 ALA 391 H -0.21 0.67 -0.11 -0.55 8.40 8.21 3kktA1 ALA 391 HA 0.11 -0.03 0.31 -0.75 4.34 3.98 3kktA1 ALA 391 HB3 -0.09 0.03 0.04 -0.04 1.41 1.36 3kktA1 ASP 392 H -0.12 0.52 -0.35 -0.55 8.40 7.90 3kktA1 ASP 392 HA -0.03 -0.03 0.42 -0.75 4.63 4.24 3kktA1 ASP 392 HB2 -0.11 0.18 0.12 -0.04 2.71 2.87 3kktA1 ASP 392 HB3 0.00 0.14 0.05 -0.04 2.70 2.84 3kktA1 LEU 393 H -0.06 0.39 -0.49 -0.55 8.37 7.67 3kktA1 LEU 393 HA 0.07 0.03 0.76 -0.75 4.35 4.45 3kktA1 LEU 393 HB2 -0.14 0.12 0.15 -0.04 1.64 1.73 3kktA1 LEU 393 HB3 -0.07 -0.12 0.17 -0.04 1.64 1.58 3kktA1 LEU 393 HG -0.17 0.11 -0.08 -0.04 1.64 1.46 3kktA1 LEU 393 HD13 -0.34 -0.02 -0.05 -0.04 0.93 0.48 3kktA1 LEU 393 HD23 0.15 -0.01 -0.07 -0.04 0.89 0.92 3kktA1 SER 394 H 0.03 0.29 -0.52 -0.55 8.46 7.72 3kktA1 SER 394 HA 0.28 0.15 0.64 -0.75 4.49 4.81 3kktA1 SER 394 HB2 0.09 -0.12 0.02 -0.04 3.95 3.90 3kktA1 SER 394 HB3 0.34 0.12 0.02 -0.04 3.93 4.36 3kktA1 ASN 395 H -0.07 0.17 -0.13 -0.55 8.53 7.95 3kktA1 ASN 395 HA -0.08 -0.00 0.28 -0.75 4.76 4.20 3kktA1 ASN 395 HB2 0.09 0.06 0.05 -0.04 2.88 3.04 3kktA1 ASN 395 HB3 0.32 -0.05 -0.02 -0.04 2.79 3.00 3kktA1 ASN 395 HD21 -1.38 0.03 0.01 -0.04 7.03 5.65 3kktA1 ASN 395 HD22 -0.66 -0.04 -0.02 -0.04 7.74 6.98 3kktA1 PRO 396 HA -1.98 0.02 0.37 -0.51 4.44 2.33 3kktA1 PRO 396 HB2 -0.28 0.06 -0.08 -0.04 2.28 1.94 3kktA1 PRO 396 HB3 -0.49 0.00 0.06 -0.04 2.02 1.55 3kktA1 PRO 396 HG2 -0.13 0.05 -0.04 -0.04 2.03 1.87 3kktA1 PRO 396 HG3 0.02 -0.02 -0.03 -0.04 2.03 1.96 3kktA1 PRO 396 HD2 -0.09 0.32 -0.33 -0.04 3.68 3.53 3kktA1 PRO 396 HD3 0.02 0.00 -0.05 -0.04 3.65 3.58 3kktA1 THR 397 H -0.20 0.64 -0.50 -0.55 8.28 7.66 3kktA1 THR 397 HA -0.19 0.08 0.68 -0.75 4.39 4.21 3kktA1 THR 397 HB -0.49 -0.04 0.10 -0.04 4.32 3.85 3kktA1 THR 397 HG23 -0.99 -0.01 -0.08 -0.04 1.22 0.10 3kktA1 LYS 398 H -0.05 0.37 -0.11 -0.55 8.42 8.07 3kktA1 LYS 398 HA 0.09 0.10 0.66 -0.75 4.32 4.43 3kktA1 LYS 398 HB2 0.15 0.02 0.07 -0.04 1.87 2.07 3kktA1 LYS 398 HB3 0.05 -0.10 0.12 -0.04 1.79 1.82 3kktA1 LYS 398 HG2 -0.15 0.16 -0.10 -0.04 1.46 1.34 3kktA1 LYS 398 HG3 -0.00 -0.09 -0.03 -0.04 1.46 1.30 3kktA1 LYS 398 HD2 -0.42 0.08 0.07 -0.04 1.69 1.38 3kktA1 LYS 398 HD3 -0.79 -0.01 -0.05 -0.04 1.68 0.79 3kktA1 LYS 398 HE2 -2.08 0.01 0.03 -0.04 2.99 0.91 3kktA1 LYS 398 HE3 -0.94 -0.00 -0.09 -0.04 2.99 1.92 3kktA1 SER 399 H 0.08 0.14 0.12 -0.55 8.46 8.26 3kktA1 SER 399 HA 0.03 0.12 0.51 -0.75 4.49 4.40 3kktA1 SER 399 HB2 0.00 -0.09 0.05 -0.04 3.95 3.87 3kktA1 SER 399 HB3 0.04 0.11 0.14 -0.04 3.93 4.17 3kktA1 LEU 400 H -0.04 0.22 0.19 -0.55 8.37 8.19 3kktA1 LEU 400 HA 0.07 0.08 0.28 -0.75 4.35 4.02 3kktA1 LEU 400 HB2 -0.19 0.07 0.17 -0.04 1.64 1.65 3kktA1 LEU 400 HB3 -0.32 0.01 0.02 -0.04 1.64 1.31 3kktA1 LEU 400 HG -0.73 -0.04 0.05 -0.04 1.64 0.88 3kktA1 LEU 400 HD13 -0.05 0.00 0.06 -0.04 0.93 0.90 3kktA1 LEU 400 HD23 -1.40 0.02 0.00 -0.04 0.89 -0.53 3kktA1 GLU 401 H -0.07 0.03 -0.63 -0.55 8.60 7.39 3kktA1 GLU 401 HA -0.15 0.11 0.52 -0.75 4.29 4.02 3kktA1 GLU 401 HB2 -0.09 0.04 0.04 -0.04 2.09 2.04 3kktA1 GLU 401 HB3 -0.05 -0.04 0.00 -0.04 1.99 1.86 3kktA1 GLU 401 HG2 -0.10 -0.00 -0.38 -0.04 2.34 1.82 3kktA1 GLU 401 HG3 -0.11 0.02 -0.01 -0.04 2.34 2.20 3kktA1 LEU 402 H 0.01 0.71 0.01 -0.55 8.37 8.56 3kktA1 LEU 402 HA -0.22 0.10 0.77 -0.75 4.35 4.24 3kktA1 LEU 402 HB2 0.19 0.11 0.10 -0.04 1.64 2.00 3kktA1 LEU 402 HB3 0.29 -0.02 0.03 -0.04 1.64 1.89 3kktA1 LEU 402 HG 0.04 -0.07 -0.06 -0.04 1.64 1.51 3kktA1 LEU 402 HD13 0.08 0.03 0.00 -0.04 0.93 1.00 3kktA1 LEU 402 HD23 0.20 -0.02 0.04 -0.04 0.89 1.07 3kktA1 TYR 403 H 0.24 0.40 -0.09 -0.55 8.29 8.28 3kktA1 TYR 403 HA 0.41 0.04 0.26 -0.75 4.56 4.52 3kktA1 TYR 403 HB2 0.14 0.26 -0.02 -0.04 3.06 3.39 3kktA1 TYR 403 HB3 0.07 -0.07 0.00 -0.04 2.98 2.94 3kktA1 TYR 403 HD2 0.21 -0.04 -0.07 -0.04 7.15 7.20 3kktA1 TYR 403 HE2 0.23 0.01 -0.08 -0.04 6.85 6.96 3kktA1 ARG 404 H -0.03 0.39 -0.31 -0.55 8.46 7.95 3kktA1 ARG 404 HA -0.09 0.02 0.37 -0.75 4.34 3.89 3kktA1 ARG 404 HB2 -0.15 0.11 0.03 -0.04 1.90 1.84 3kktA1 ARG 404 HB3 -0.08 -0.03 0.01 -0.04 1.80 1.66 3kktA1 ARG 404 HG2 -0.13 -0.05 0.01 -0.04 1.67 1.46 3kktA1 ARG 404 HG3 -0.28 0.17 0.10 -0.04 1.67 1.62 3kktA1 ARG 404 HD2 -0.70 -0.01 -0.00 -0.04 3.22 2.47 3kktA1 ARG 404 HD3 -0.22 0.02 -0.00 -0.04 3.22 2.97 3kktA1 GLN 405 H -0.23 0.27 -0.38 -0.55 8.47 7.58 3kktA1 GLN 405 HA -0.27 0.04 0.56 -0.75 4.36 3.94 3kktA1 GLN 405 HB2 -1.01 0.13 0.20 -0.04 2.15 1.43 3kktA1 GLN 405 HB3 -1.11 -0.05 0.05 -0.04 2.02 0.87 3kktA1 GLN 405 HG2 -0.48 -0.04 0.05 -0.04 2.40 1.89 3kktA1 GLN 405 HG3 -0.51 0.25 0.15 -0.04 2.39 2.24 3kktA1 GLN 405 HE21 -0.57 -0.12 0.01 -0.04 6.97 6.25 3kktA1 GLN 405 HE22 -0.50 0.35 0.11 -0.04 7.69 7.60 3kktA1 TRP 406 H -0.07 0.53 -0.05 -0.55 7.97 7.83 3kktA1 TRP 406 HA 0.22 0.01 0.44 -0.75 4.62 4.53 3kktA1 TRP 406 HB2 0.25 0.17 0.10 -0.04 3.23 3.71 3kktA1 TRP 406 HB3 0.30 -0.03 0.02 -0.04 3.23 3.48 3kktA1 TRP 406 HD1 0.20 0.00 -0.23 -0.04 7.22 7.15 3kktA1 TRP 406 HE1 0.09 -0.01 -0.05 -0.04 10.20 10.19 3kktA1 TRP 406 HE3 0.00 -0.02 0.04 -0.04 7.59 7.57 3kktA1 TRP 406 HZ2 -0.31 -0.03 -0.03 -0.04 7.44 7.03 3kktA1 TRP 406 HZ3 -0.33 0.01 -0.03 -0.04 7.13 6.73 3kktA1 TRP 406 HH2 -0.47 -0.01 -0.26 -0.04 7.19 6.41 3kktA1 THR 407 H 0.16 0.52 -0.19 -0.55 8.28 8.22 3kktA1 THR 407 HA -0.03 0.00 0.43 -0.75 4.39 4.04 3kktA1 THR 407 HB -0.01 0.11 0.13 -0.04 4.32 4.51 3kktA1 THR 407 HG23 -0.08 -0.02 -0.10 -0.04 1.22 0.98 3kktA1 ASP 408 H 0.00 0.61 -0.08 -0.55 8.40 8.39 3kktA1 ASP 408 HA 0.01 -0.02 0.45 -0.75 4.63 4.32 3kktA1 ASP 408 HB2 -0.03 0.09 0.19 -0.04 2.71 2.92 3kktA1 ASP 408 HB3 -0.05 0.16 0.20 -0.04 2.70 2.97 3kktA1 ARG 409 H 0.08 0.54 -0.23 -0.55 8.46 8.30 3kktA1 ARG 409 HA 0.06 0.02 0.36 -0.75 4.34 4.03 3kktA1 ARG 409 HB2 0.33 0.08 0.17 -0.04 1.90 2.44 3kktA1 ARG 409 HB3 0.25 -0.06 -0.15 -0.04 1.80 1.80 3kktA1 ARG 409 HG2 0.08 0.07 0.03 -0.04 1.67 1.81 3kktA1 ARG 409 HG3 0.04 -0.01 0.03 -0.04 1.67 1.68 3kktA1 ARG 409 HD2 0.09 -0.04 -0.13 -0.04 3.22 3.11 3kktA1 ARG 409 HD3 0.18 0.02 0.05 -0.04 3.22 3.42 3kktA1 ILE 410 H 0.01 0.68 -0.02 -0.55 8.25 8.37 3kktA1 ILE 410 HA -0.35 -0.06 0.51 -0.75 4.18 3.53 3kktA1 ILE 410 HB -0.78 0.06 0.12 -0.04 1.89 1.26 3kktA1 ILE 410 HG12 -1.11 0.04 0.00 -0.04 1.49 0.39 3kktA1 ILE 410 HG13 -1.53 -0.06 -0.01 -0.04 1.21 -0.43 3kktA1 ILE 410 HG23 -0.42 0.03 0.05 -0.04 0.93 0.55 3kktA1 ILE 410 HD13 -1.06 -0.02 0.05 -0.04 0.88 -0.18 3kktA1 MET 411 H -0.15 0.60 -0.17 -0.55 8.47 8.20 3kktA1 MET 411 HA -0.36 -0.01 0.50 -0.75 4.52 3.90 3kktA1 MET 411 HB2 0.01 0.18 0.14 -0.04 2.15 2.44 3kktA1 MET 411 HB3 0.08 -0.06 0.05 -0.04 2.03 2.06 3kktA1 MET 411 HG2 -0.15 0.24 0.09 -0.04 2.63 2.77 3kktA1 MET 411 HG3 -0.01 -0.05 -0.00 -0.04 2.56 2.46 3kktA1 MET 411 HE3 -0.17 -0.01 0.01 -0.04 2.10 1.89 3kktA1 GLU 412 H 0.01 0.45 -0.19 -0.55 8.60 8.32 3kktA1 GLU 412 HA 0.16 0.03 0.48 -0.75 4.29 4.21 3kktA1 GLU 412 HB2 0.06 0.10 0.15 -0.04 2.09 2.36 3kktA1 GLU 412 HB3 0.05 0.07 0.17 -0.04 1.99 2.24 3kktA1 GLU 412 HG2 0.07 -0.04 -0.04 -0.04 2.34 2.29 3kktA1 GLU 412 HG3 0.07 -0.02 0.07 -0.04 2.34 2.42 3kktA1 GLU 413 H 0.01 0.42 -0.09 -0.55 8.60 8.40 3kktA1 GLU 413 HA 0.08 0.07 0.57 -0.75 4.29 4.26 3kktA1 GLU 413 HB2 0.07 -0.15 0.23 -0.04 2.09 2.20 3kktA1 GLU 413 HB3 0.02 0.12 0.22 -0.04 1.99 2.30 3kktA1 GLU 413 HG2 0.18 0.18 -0.06 -0.04 2.34 2.60 3kktA1 GLU 413 HG3 0.10 -0.01 0.17 -0.04 2.34 2.56 3kktA1 PHE 414 H 0.06 0.64 0.03 -0.55 8.34 8.52 3kktA1 PHE 414 HA -0.09 0.02 0.49 -0.75 4.62 4.29 3kktA1 PHE 414 HB2 -0.35 0.13 0.23 -0.04 3.15 3.11 3kktA1 PHE 414 HB3 -0.34 -0.03 -0.00 -0.04 3.06 2.65 3kktA1 PHE 414 HD2 -0.18 -0.06 -0.03 -0.04 7.28 6.98 3kktA1 PHE 414 HE2 -0.16 -0.02 -0.03 -0.04 7.38 7.14 3kktA1 PHE 414 HZ -0.00 0.01 -0.00 -0.04 7.32 7.28 3kktA1 PHE 415 H 0.01 0.62 -0.12 -0.55 8.34 8.31 3kktA1 PHE 415 HA 0.05 0.03 0.57 -0.75 4.62 4.52 3kktA1 PHE 415 HB2 0.04 0.18 0.19 -0.04 3.15 3.52 3kktA1 PHE 415 HB3 0.04 -0.09 0.07 -0.04 3.06 3.04 3kktA1 PHE 415 HD2 0.03 0.03 0.01 -0.04 7.28 7.30 3kktA1 PHE 415 HE2 0.01 0.08 -0.04 -0.04 7.38 7.39 3kktA1 PHE 415 HZ 0.01 -0.07 -0.04 -0.04 7.32 7.18 3kktA1 GLN 416 H 0.16 0.43 -0.25 -0.55 8.47 8.26 3kktA1 GLN 416 HA 0.09 -0.01 0.60 -0.75 4.36 4.29 3kktA1 GLN 416 HB2 0.09 0.28 0.30 -0.04 2.15 2.78 3kktA1 GLN 416 HB3 0.06 0.09 0.17 -0.04 2.02 2.30 3kktA1 GLN 416 HG2 0.04 -0.04 0.09 -0.04 2.40 2.45 3kktA1 GLN 416 HG3 0.06 -0.04 0.12 -0.04 2.39 2.48 3kktA1 GLN 416 HE21 0.05 0.03 0.04 -0.04 6.97 7.05 3kktA1 GLN 416 HE22 0.06 0.04 0.05 -0.04 7.69 7.79 3kktA1 GLN 417 H 0.05 0.47 -0.11 -0.55 8.47 8.34 3kktA1 GLN 417 HA -0.12 0.04 0.61 -0.75 4.36 4.13 3kktA1 GLN 417 HB2 -0.10 0.11 0.24 -0.04 2.15 2.36 3kktA1 GLN 417 HB3 -0.07 0.21 0.23 -0.04 2.02 2.34 3kktA1 GLN 417 HG2 0.03 0.02 -0.11 -0.04 2.40 2.30 3kktA1 GLN 417 HG3 -0.41 -0.03 0.12 -0.04 2.39 2.04 3kktA1 GLN 417 HE21 -0.03 -0.06 0.02 -0.04 6.97 6.86 3kktA1 GLN 417 HE22 0.10 0.10 -0.03 -0.04 7.69 7.83 3kktA1 GLY 418 H 0.09 0.35 -0.22 -0.55 8.43 8.11 3kktA1 GLY 418 HA2 0.08 0.00 0.40 -0.51 4.01 3.99 3kktA1 GLY 418 HA3 0.13 0.06 0.30 -0.51 4.01 3.98 3kktA1 ASP 419 H 0.09 0.39 -0.23 -0.55 8.40 8.10 3kktA1 ASP 419 HA 0.06 0.01 0.56 -0.75 4.63 4.50 3kktA1 ASP 419 HB2 0.06 0.20 0.22 -0.04 2.71 3.15 3kktA1 ASP 419 HB3 0.05 -0.03 0.05 -0.04 2.70 2.73 3kktA1 LYS 420 H 0.07 0.43 -0.14 -0.55 8.42 8.22 3kktA1 LYS 420 HA 0.09 0.01 0.41 -0.75 4.32 4.08 3kktA1 LYS 420 HB2 0.19 0.11 0.14 -0.04 1.87 2.27 3kktA1 LYS 420 HB3 0.21 -0.05 0.06 -0.04 1.79 1.97 3kktA1 LYS 420 HG2 0.02 0.20 0.22 -0.04 1.46 1.85 3kktA1 LYS 420 HG3 -0.14 -0.06 0.11 -0.04 1.46 1.34 3kktA1 LYS 420 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 3kktA1 LYS 420 HD3 0.04 -0.03 0.03 -0.04 1.68 1.67 3kktA1 LYS 420 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.93 3kktA1 LYS 420 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 3kktA1 GLU 421 H 0.16 0.44 -0.19 -0.55 8.60 8.47 3kktA1 GLU 421 HA 0.11 0.01 0.32 -0.75 4.29 3.97 3kktA1 GLU 421 HB2 0.10 0.06 0.14 -0.04 2.09 2.35 3kktA1 GLU 421 HB3 0.05 0.03 -0.02 -0.04 1.99 2.01 3kktA1 GLU 421 HG2 0.11 -0.02 -0.00 -0.04 2.34 2.38 3kktA1 GLU 421 HG3 0.42 0.05 0.04 -0.04 2.34 2.82 3kktA1 ARG 422 H 0.06 0.39 -0.13 -0.55 8.46 8.23 3kktA1 ARG 422 HA 0.03 0.08 0.58 -0.75 4.34 4.27 3kktA1 ARG 422 HB2 0.04 0.13 0.23 -0.04 1.90 2.27 3kktA1 ARG 422 HB3 0.03 0.00 0.01 -0.04 1.80 1.80 3kktA1 ARG 422 HG2 0.02 -0.01 0.06 -0.04 1.67 1.71 3kktA1 ARG 422 HG3 0.03 0.01 0.07 -0.04 1.67 1.73 3kktA1 ARG 422 HD2 0.02 -0.04 0.02 -0.04 3.22 3.19 3kktA1 ARG 422 HD3 0.03 -0.03 0.03 -0.04 3.22 3.21 3kktA1 GLU 423 H 0.05 0.57 -0.02 -0.55 8.60 8.66 3kktA1 GLU 423 HA 0.03 -0.03 0.40 -0.75 4.29 3.94 3kktA1 GLU 423 HB2 0.06 0.14 0.22 -0.04 2.09 2.47 3kktA1 GLU 423 HB3 0.04 -0.05 0.00 -0.04 1.99 1.94 3kktA1 GLU 423 HG2 0.03 -0.06 0.06 -0.04 2.34 2.34 3kktA1 GLU 423 HG3 0.04 0.06 0.10 -0.04 2.34 2.50 3kktA1 ARG 424 H 0.05 0.40 -0.36 -0.55 8.46 8.00 3kktA1 ARG 424 HA 0.01 0.10 0.63 -0.75 4.34 4.32 3kktA1 ARG 424 HB2 -0.00 -0.00 0.03 -0.04 1.90 1.88 3kktA1 ARG 424 HB3 -0.02 -0.04 0.11 -0.04 1.80 1.81 3kktA1 ARG 424 HG2 0.05 -0.03 -0.07 -0.04 1.67 1.58 3kktA1 ARG 424 HG3 0.09 0.23 0.03 -0.04 1.67 1.98 3kktA1 ARG 424 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.13 3kktA1 ARG 424 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 3kktA1 GLY 425 H 0.01 0.43 -0.37 -0.55 8.43 7.95 3kktA1 GLY 425 HA2 0.00 0.03 0.34 -0.51 4.01 3.87 3kktA1 GLY 425 HA3 -0.00 -0.04 0.33 -0.51 4.01 3.79 3kktA1 MET 426 H -0.02 0.43 -0.07 -0.55 8.47 8.27 3kktA1 MET 426 HA -0.05 0.05 0.61 -0.75 4.52 4.38 3kktA1 MET 426 HB2 -0.04 -0.01 0.06 -0.04 2.15 2.12 3kktA1 MET 426 HB3 -0.07 -0.08 -0.02 -0.04 2.03 1.81 3kktA1 MET 426 HG2 -0.13 0.04 -0.03 -0.04 2.63 2.47 3kktA1 MET 426 HG3 -0.09 0.05 -0.08 -0.04 2.56 2.40 3kktA1 MET 426 HE3 -0.33 -0.01 -0.10 -0.04 2.10 1.62 3kktA1 GLU 427 H -0.04 0.09 0.17 -0.55 8.60 8.28 3kktA1 GLU 427 HA -0.02 0.21 0.75 -0.75 4.29 4.47 3kktA1 GLU 427 HB2 -0.02 -0.01 0.05 -0.04 2.09 2.06 3kktA1 GLU 427 HB3 -0.02 -0.03 0.11 -0.04 1.99 2.01 3kktA1 GLU 427 HG2 -0.01 0.02 -0.16 -0.04 2.34 2.15 3kktA1 GLU 427 HG3 -0.02 0.20 -0.19 -0.04 2.34 2.29 3kktA1 ILE 428 H -0.05 0.00 -0.02 -0.55 8.25 7.64 3kktA1 ILE 428 HA -0.04 0.06 0.56 -0.75 4.18 4.01 3kktA1 ILE 428 HB -0.06 -0.01 0.13 -0.04 1.89 1.90 3kktA1 ILE 428 HG12 -0.04 0.03 0.03 -0.04 1.49 1.47 3kktA1 ILE 428 HG13 -0.05 -0.14 0.09 -0.04 1.21 1.07 3kktA1 ILE 428 HG23 -0.05 0.01 -0.06 -0.04 0.93 0.79 3kktA1 ILE 428 HD13 -0.06 0.01 0.06 -0.04 0.88 0.85 3kktA1 SER 429 H -0.04 0.19 0.20 -0.55 8.46 8.26 3kktA1 SER 429 HA -0.06 0.10 0.33 -0.75 4.49 4.11 3kktA1 SER 429 HB2 -0.13 0.02 0.03 -0.04 3.95 3.83 3kktA1 SER 429 HB3 -0.10 -0.05 -0.04 -0.04 3.93 3.70 3kktA1 PRO 430 HA -0.01 0.04 0.14 -0.51 4.44 4.10 3kktA1 PRO 430 HB2 0.00 -0.03 -0.15 -0.04 2.28 2.06 3kktA1 PRO 430 HB3 -0.00 0.08 -0.03 -0.04 2.02 2.03 3kktA1 PRO 430 HG2 -0.01 0.22 -0.12 -0.04 2.03 2.07 3kktA1 PRO 430 HG3 -0.01 -0.01 -0.04 -0.04 2.03 1.92 3kktA1 PRO 430 HD2 -0.03 0.13 0.14 -0.04 3.68 3.88 3kktA1 PRO 430 HD3 -0.02 0.24 -0.02 -0.04 3.65 3.80 3kktA1 MET 431 H 0.02 0.11 0.14 -0.55 8.47 8.19 3kktA1 MET 431 HA 0.01 0.18 0.79 -0.75 4.52 4.74 3kktA1 MET 431 HB2 0.01 0.04 0.07 -0.04 2.15 2.24 3kktA1 MET 431 HB3 0.06 -0.06 0.05 -0.04 2.03 2.05 3kktA1 MET 431 HG2 0.11 0.17 -0.05 -0.04 2.63 2.82 3kktA1 MET 431 HG3 0.01 0.02 0.04 -0.04 2.56 2.59 3kktA1 MET 431 HE3 -0.11 0.02 -0.01 -0.04 2.10 1.96 3kktA1 CYS 432 H 0.04 0.52 0.23 -0.55 8.50 8.75 3kktA1 CYS 432 HA 0.01 0.04 0.58 -0.75 4.58 4.46 3kktA1 CYS 432 HB2 0.03 0.21 -0.15 -0.04 2.97 3.01 3kktA1 CYS 432 HB3 0.04 -0.07 -0.11 -0.04 2.97 2.79 3kktA1 ASP 433 H -0.02 0.10 0.14 -0.55 8.40 8.08 3kktA1 ASP 433 HA 0.02 0.17 0.33 -0.75 4.63 4.40 3kktA1 ASP 433 HB2 -0.04 -0.09 0.13 -0.04 2.71 2.68 3kktA1 ASP 433 HB3 0.01 0.14 0.09 -0.04 2.70 2.90 3kktA1 LYS 434 H -0.33 0.18 0.15 -0.55 8.42 7.87 3kktA1 LYS 434 HA -1.73 0.07 0.19 -0.75 4.32 2.09 3kktA1 LYS 434 HB2 -0.32 0.03 0.05 -0.04 1.87 1.59 3kktA1 LYS 434 HB3 -0.82 0.04 0.10 -0.04 1.79 1.06 3kktA1 LYS 434 HG2 -0.61 -0.01 0.15 -0.04 1.46 0.95 3kktA1 LYS 434 HG3 -0.23 -0.01 0.12 -0.04 1.46 1.30 3kktA1 LYS 434 HD2 -0.14 0.02 0.03 -0.04 1.69 1.55 3kktA1 LYS 434 HD3 -0.20 0.01 0.03 -0.04 1.68 1.49 3kktA1 LYS 434 HE2 0.01 0.03 -0.01 -0.04 2.99 2.99 3kktA1 LYS 434 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 3kktA1 HIS 435 H -0.07 0.04 -0.23 -0.55 8.41 7.61 3kktA1 HIS 435 HA -0.09 0.13 0.41 -0.75 4.63 4.33 3kktA1 HIS 435 HB2 -0.05 0.05 0.08 -0.04 3.26 3.30 3kktA1 HIS 435 HB3 -0.08 -0.04 0.08 -0.04 3.20 3.11 3kktA1 HIS 435 HD2 -0.02 0.02 -0.21 -0.04 6.97 6.71 3kktA1 HIS 435 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.68 3kktA1 THR 436 H -0.56 0.26 -0.08 -0.55 8.28 7.35 3kktA1 THR 436 HA -0.22 0.15 0.46 -0.75 4.39 4.03 3kktA1 THR 436 HB -0.34 0.04 -0.01 -0.04 4.32 3.97 3kktA1 THR 436 HG23 -0.51 0.04 -0.02 -0.04 1.22 0.69 3kktA1 ALA 437 H -0.06 0.25 -0.45 -0.55 8.40 7.59 3kktA1 ALA 437 HA 0.05 -0.05 0.40 -0.75 4.34 3.98 3kktA1 ALA 437 HB3 0.27 0.04 -0.04 -0.04 1.41 1.64 3kktA1 SER 438 H 0.06 0.05 0.14 -0.55 8.46 8.16 3kktA1 SER 438 HA 0.05 0.26 0.92 -0.75 4.49 4.97 3kktA1 SER 438 HB2 0.04 -0.09 0.25 -0.04 3.95 4.11 3kktA1 SER 438 HB3 0.04 0.03 0.15 -0.04 3.93 4.10 3kktA1 VAL 439 H 0.07 0.36 0.08 -0.55 8.24 8.20 3kktA1 VAL 439 HA 0.02 0.05 0.35 -0.75 4.13 3.79 3kktA1 VAL 439 HB 0.09 0.04 0.15 -0.04 2.12 2.36 3kktA1 VAL 439 HG13 0.06 0.01 -0.12 -0.04 0.97 0.88 3kktA1 VAL 439 HG23 0.12 0.04 0.01 -0.04 0.95 1.07 3kktA1 GLU 440 H 0.08 0.15 -0.03 -0.55 8.60 8.25 3kktA1 GLU 440 HA 0.17 0.08 0.32 -0.75 4.29 4.11 3kktA1 GLU 440 HB2 0.08 0.01 -0.00 -0.04 2.09 2.14 3kktA1 GLU 440 HB3 0.24 0.23 0.03 -0.04 1.99 2.45 3kktA1 GLU 440 HG2 0.01 0.14 -0.01 -0.04 2.34 2.43 3kktA1 GLU 440 HG3 0.23 -0.08 0.01 -0.04 2.34 2.46 3kktA1 LYS 441 H 0.05 0.08 -0.13 -0.55 8.42 7.88 3kktA1 LYS 441 HA 0.07 0.15 0.49 -0.75 4.32 4.28 3kktA1 LYS 441 HB2 0.05 0.05 0.12 -0.04 1.87 2.05 3kktA1 LYS 441 HB3 0.05 -0.01 0.03 -0.04 1.79 1.82 3kktA1 LYS 441 HG2 0.07 -0.06 0.12 -0.04 1.46 1.55 3kktA1 LYS 441 HG3 0.05 0.10 0.06 -0.04 1.46 1.63 3kktA1 LYS 441 HD2 0.06 -0.07 -0.02 -0.04 1.69 1.62 3kktA1 LYS 441 HD3 0.07 0.00 -0.00 -0.04 1.68 1.71 3kktA1 LYS 441 HE2 0.05 0.06 0.02 -0.04 2.99 3.08 3kktA1 LYS 441 HE3 0.04 0.01 0.04 -0.04 2.99 3.04 3kktA1 SER 442 H 0.02 0.32 -0.31 -0.55 8.46 7.95 3kktA1 SER 442 HA 0.05 0.00 0.54 -0.75 4.49 4.32 3kktA1 SER 442 HB2 -0.05 0.23 0.19 -0.04 3.95 4.28 3kktA1 SER 442 HB3 -0.08 -0.01 -0.01 -0.04 3.93 3.79 3kktA1 GLN 443 H -0.10 0.45 -0.06 -0.55 8.47 8.21 3kktA1 GLN 443 HA 0.05 0.02 0.48 -0.75 4.36 4.16 3kktA1 GLN 443 HB2 -0.61 0.12 0.16 -0.04 2.15 1.78 3kktA1 GLN 443 HB3 -0.34 0.01 -0.00 -0.04 2.02 1.65 3kktA1 GLN 443 HG2 -0.37 0.08 0.05 -0.04 2.40 2.12 3kktA1 GLN 443 HG3 -0.83 -0.01 0.00 -0.04 2.39 1.51 3kktA1 GLN 443 HE21 -0.37 0.01 -0.05 -0.04 6.97 6.51 3kktA1 GLN 443 HE22 -0.26 0.01 -0.04 -0.04 7.69 7.36 3kktA1 VAL 444 H 0.05 0.38 -0.29 -0.55 8.24 7.83 3kktA1 VAL 444 HA 0.12 0.06 0.54 -0.75 4.13 4.10 3kktA1 VAL 444 HB 0.10 0.07 0.19 -0.04 2.12 2.43 3kktA1 VAL 444 HG13 0.09 -0.01 -0.10 -0.04 0.97 0.91 3kktA1 VAL 444 HG23 0.14 0.06 -0.04 -0.04 0.95 1.07 3kktA1 GLY 445 H 0.13 0.67 0.03 -0.55 8.43 8.72 3kktA1 GLY 445 HA2 0.29 0.02 0.46 -0.51 4.01 4.27 3kktA1 GLY 445 HA3 0.23 0.04 0.33 -0.51 4.01 4.10 3kktA1 PHE 446 H 0.26 0.58 -0.28 -0.55 8.34 8.35 3kktA1 PHE 446 HA 0.09 0.00 0.40 -0.75 4.62 4.36 3kktA1 PHE 446 HB2 -0.05 0.09 0.11 -0.04 3.15 3.26 3kktA1 PHE 446 HB3 -0.00 0.16 0.16 -0.04 3.06 3.34 3kktA1 PHE 446 HD2 -0.01 0.00 0.02 -0.04 7.28 7.24 3kktA1 PHE 446 HE2 -0.05 0.00 -0.02 -0.04 7.38 7.27 3kktA1 PHE 446 HZ -0.09 0.04 -0.01 -0.04 7.32 7.22 3kktA1 ILE 447 H 0.14 0.47 -0.22 -0.55 8.25 8.10 3kktA1 ILE 447 HA -0.09 -0.07 0.57 -0.75 4.18 3.83 3kktA1 ILE 447 HB 0.08 0.13 0.23 -0.04 1.89 2.28 3kktA1 ILE 447 HG12 -0.02 -0.05 0.02 -0.04 1.49 1.40 3kktA1 ILE 447 HG13 0.11 0.13 0.12 -0.04 1.21 1.53 3kktA1 ILE 447 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 3kktA1 ILE 447 HD13 0.17 -0.01 -0.04 -0.04 0.88 0.97 3kktA1 ASP 448 H 0.09 0.68 0.04 -0.55 8.40 8.66 3kktA1 ASP 448 HA -0.00 0.01 0.30 -0.75 4.63 4.18 3kktA1 ASP 448 HB2 0.02 0.01 0.16 -0.04 2.71 2.86 3kktA1 ASP 448 HB3 -0.23 -0.01 0.00 -0.04 2.70 2.41 3kktA1 TYR 449 H 0.25 0.56 -0.10 -0.55 8.29 8.45 3kktA1 TYR 449 HA 0.10 0.14 0.64 -0.75 4.56 4.68 3kktA1 TYR 449 HB2 0.13 0.13 0.10 -0.04 3.06 3.38 3kktA1 TYR 449 HB3 0.12 -0.05 0.05 -0.04 2.98 3.05 3kktA1 TYR 449 HD2 0.09 0.05 0.07 -0.04 7.15 7.32 3kktA1 TYR 449 HE2 0.06 -0.02 -0.01 -0.04 6.85 6.85 3kktA1 ILE 450 H 0.09 0.20 -0.21 -0.55 8.25 7.78 3kktA1 ILE 450 HA 0.15 0.19 1.08 -0.75 4.18 4.85 3kktA1 ILE 450 HB -0.15 0.14 0.20 -0.04 1.89 2.04 3kktA1 ILE 450 HG12 0.07 0.00 -0.05 -0.04 1.49 1.46 3kktA1 ILE 450 HG13 0.23 -0.09 -0.45 -0.04 1.21 0.85 3kktA1 ILE 450 HG23 -0.44 -0.01 -0.10 -0.04 0.93 0.33 3kktA1 ILE 450 HD13 0.44 -0.02 -0.03 -0.04 0.88 1.23 3kktA1 VAL 451 H -0.20 0.45 0.37 -0.55 8.24 8.31 3kktA1 VAL 451 HA -0.05 0.08 0.25 -0.75 4.13 3.65 3kktA1 VAL 451 HB -0.14 -0.08 0.16 -0.04 2.12 2.02 3kktA1 VAL 451 HG13 0.05 0.02 -0.03 -0.04 0.97 0.97 3kktA1 VAL 451 HG23 -0.86 0.06 -0.01 -0.04 0.95 0.09 3kktA1 HIS 452 H 0.13 0.68 0.18 -0.55 8.41 8.85 3kktA1 HIS 452 HA 0.13 -0.01 0.46 -0.75 4.63 4.46 3kktA1 HIS 452 HB2 0.03 -0.07 0.00 -0.04 3.26 3.18 3kktA1 HIS 452 HB3 0.03 0.21 0.03 -0.04 3.20 3.42 3kktA1 HIS 452 HD2 0.03 0.07 -0.14 -0.04 6.97 6.88 3kktA1 HIS 452 HE1 0.04 0.00 -0.03 -0.04 7.75 7.72 3kktA1 PRO 453 HA -0.04 0.01 0.42 -0.51 4.44 4.32 3kktA1 PRO 453 HB2 0.13 0.09 -0.05 -0.04 2.28 2.41 3kktA1 PRO 453 HB3 0.06 -0.02 0.02 -0.04 2.02 2.05 3kktA1 PRO 453 HG2 0.13 0.15 -0.26 -0.04 2.03 2.00 3kktA1 PRO 453 HG3 0.09 0.03 0.01 -0.04 2.03 2.12 3kktA1 PRO 453 HD2 0.12 0.01 -0.72 -0.04 3.68 3.04 3kktA1 PRO 453 HD3 0.17 0.20 -0.03 -0.04 3.65 3.95 3kktA1 LEU 454 H 0.11 0.44 -0.31 -0.55 8.37 8.06 3kktA1 LEU 454 HA 0.03 0.02 0.44 -0.75 4.35 4.09 3kktA1 LEU 454 HB2 0.27 0.01 0.09 -0.04 1.64 1.96 3kktA1 LEU 454 HB3 0.02 0.17 0.14 -0.04 1.64 1.93 3kktA1 LEU 454 HG -0.38 -0.04 -0.27 -0.04 1.64 0.91 3kktA1 LEU 454 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 3kktA1 LEU 454 HD23 -0.32 0.01 -0.13 -0.04 0.89 0.41 3kktA1 TRP 455 H 0.21 0.54 -0.00 -0.55 7.97 8.17 3kktA1 TRP 455 HA 0.09 0.04 0.54 -0.75 4.62 4.54 3kktA1 TRP 455 HB2 -0.03 0.13 0.14 -0.04 3.23 3.43 3kktA1 TRP 455 HB3 0.01 -0.07 -0.04 -0.04 3.23 3.09 3kktA1 TRP 455 HD1 -0.07 0.14 0.06 -0.04 7.22 7.30 3kktA1 TRP 455 HE1 -0.08 0.30 -0.11 -0.04 10.20 10.27 3kktA1 TRP 455 HE3 0.05 -0.07 -0.01 -0.04 7.59 7.52 3kktA1 TRP 455 HZ2 0.12 0.10 -0.28 -0.04 7.44 7.34 3kktA1 TRP 455 HZ3 -0.24 -0.05 -0.06 -0.04 7.13 6.74 3kktA1 TRP 455 HH2 -0.13 -0.00 -0.11 -0.04 7.19 6.91 3kktA1 GLU 456 H -0.05 0.76 -0.06 -0.55 8.60 8.71 3kktA1 GLU 456 HA 0.01 -0.01 0.48 -0.75 4.29 4.02 3kktA1 GLU 456 HB2 -0.59 0.05 0.09 -0.04 2.09 1.60 3kktA1 GLU 456 HB3 -0.16 0.12 0.10 -0.04 1.99 2.01 3kktA1 GLU 456 HG2 -0.03 -0.01 -0.16 -0.04 2.34 2.10 3kktA1 GLU 456 HG3 -0.03 -0.05 0.01 -0.04 2.34 2.23 3kktA1 THR 457 H 0.01 0.48 -0.21 -0.55 8.28 8.02 3kktA1 THR 457 HA -0.00 0.02 0.45 -0.75 4.39 4.11 3kktA1 THR 457 HB 0.03 0.14 0.13 -0.04 4.32 4.57 3kktA1 THR 457 HG23 -0.00 -0.02 -0.12 -0.04 1.22 1.04 3kktA1 TRP 458 H 0.17 0.43 -0.23 -0.55 7.97 7.79 3kktA1 TRP 458 HA -0.09 0.04 0.49 -0.75 4.62 4.30 3kktA1 TRP 458 HB2 -0.36 0.08 0.09 -0.04 3.23 3.01 3kktA1 TRP 458 HB3 -0.18 0.08 0.15 -0.04 3.23 3.24 3kktA1 TRP 458 HD1 0.15 -0.02 -0.22 -0.04 7.22 7.09 3kktA1 TRP 458 HE1 0.03 -0.02 -0.08 -0.04 10.20 10.09 3kktA1 TRP 458 HE3 -0.17 0.02 -0.07 -0.04 7.59 7.33 3kktA1 TRP 458 HZ2 0.01 0.07 -0.04 -0.04 7.44 7.43 3kktA1 TRP 458 HZ3 -0.06 0.05 -0.06 -0.04 7.13 7.03 3kktA1 TRP 458 HH2 0.01 0.00 -0.09 -0.04 7.19 7.07 3kktA1 ALA 459 H 0.21 0.66 -0.17 -0.55 8.40 8.56 3kktA1 ALA 459 HA 0.05 -0.11 0.32 -0.75 4.34 3.85 3kktA1 ALA 459 HB3 0.11 0.03 0.00 -0.04 1.41 1.51 3kktA1 ASP 460 H -0.02 0.44 -0.32 -0.55 8.40 7.95 3kktA1 ASP 460 HA -0.05 0.00 0.53 -0.75 4.63 4.36 3kktA1 ASP 460 HB2 -0.04 0.14 0.19 -0.04 2.71 2.96 3kktA1 ASP 460 HB3 -0.06 0.01 -0.05 -0.04 2.70 2.56 3kktA1 LEU 461 H -0.21 0.37 -0.18 -0.55 8.37 7.80 3kktA1 LEU 461 HA -0.20 0.06 0.44 -0.75 4.35 3.89 3kktA1 LEU 461 HB2 -0.27 0.03 0.12 -0.04 1.64 1.48 3kktA1 LEU 461 HB3 -0.71 0.09 0.18 -0.04 1.64 1.15 3kktA1 LEU 461 HG -0.49 -0.00 -0.18 -0.04 1.64 0.93 3kktA1 LEU 461 HD13 -0.17 -0.00 0.01 -0.04 0.93 0.72 3kktA1 LEU 461 HD23 -0.44 -0.02 -0.03 -0.04 0.89 0.35 3kktA1 VAL 462 H -0.46 0.47 -0.12 -0.55 8.24 7.57 3kktA1 VAL 462 HA -0.24 0.25 0.76 -0.75 4.13 4.14 3kktA1 VAL 462 HB -0.15 -0.15 0.14 -0.04 2.12 1.92 3kktA1 VAL 462 HG13 -0.60 0.02 -0.11 -0.04 0.97 0.24 3kktA1 VAL 462 HG23 -0.26 0.03 -0.06 -0.04 0.95 0.62 3kktA1 GLN 463 H -0.14 0.28 -0.65 -0.55 8.47 7.40 3kktA1 GLN 463 HA -0.05 -0.12 0.49 -0.75 4.36 3.92 3kktA1 GLN 463 HB2 -0.06 -0.01 0.19 -0.04 2.15 2.24 3kktA1 GLN 463 HB3 -0.08 0.20 0.11 -0.04 2.02 2.20 3kktA1 GLN 463 HG2 -0.04 0.01 -0.02 -0.04 2.40 2.31 3kktA1 GLN 463 HG3 -0.04 0.01 -0.35 -0.04 2.39 1.96 3kktA1 GLN 463 HE21 -0.02 -0.07 -0.00 -0.04 6.97 6.84 3kktA1 GLN 463 HE22 -0.03 0.07 0.04 -0.04 7.69 7.73 3kktA1 PRO 464 HA -0.03 0.10 0.36 -0.51 4.44 4.36 3kktA1 PRO 464 HB2 -0.01 -0.07 0.23 -0.04 2.28 2.39 3kktA1 PRO 464 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 3kktA1 PRO 464 HG2 -0.02 -0.01 0.05 -0.04 2.03 2.01 3kktA1 PRO 464 HG3 -0.02 0.05 0.02 -0.04 2.03 2.04 3kktA1 PRO 464 HD2 -0.03 0.04 0.25 -0.04 3.68 3.90 3kktA1 PRO 464 HD3 -0.03 0.21 0.13 -0.04 3.65 3.91 3kktA1 ASP 465 H -0.04 1.00 0.13 -0.55 8.40 8.94 3kktA1 ASP 465 HA -0.01 0.05 0.37 -0.75 4.63 4.29 3kktA1 ASP 465 HB2 -0.01 0.03 0.10 -0.04 2.71 2.80 3kktA1 ASP 465 HB3 0.01 -0.05 0.13 -0.04 2.70 2.76 3kktA1 ALA 466 H 0.01 0.19 -0.32 -0.55 8.40 7.73 3kktA1 ALA 466 HA -0.04 0.16 0.78 -0.75 4.34 4.48 3kktA1 ALA 466 HB3 0.28 0.03 -0.00 -0.04 1.41 1.68 3kktA1 GLN 467 H -0.01 0.45 -0.34 -0.55 8.47 8.02 3kktA1 GLN 467 HA 0.01 0.09 0.43 -0.75 4.36 4.13 3kktA1 GLN 467 HB2 -0.00 0.12 0.12 -0.04 2.15 2.34 3kktA1 GLN 467 HB3 -0.01 0.03 0.10 -0.04 2.02 2.09 3kktA1 GLN 467 HG2 -0.00 0.05 0.01 -0.04 2.40 2.42 3kktA1 GLN 467 HG3 -0.00 -0.06 -0.09 -0.04 2.39 2.21 3kktA1 GLN 467 HE21 0.03 0.04 -0.02 -0.04 6.97 6.98 3kktA1 GLN 467 HE22 0.02 -0.06 0.00 -0.04 7.69 7.61 3kktA1 ASP 468 H -0.05 0.22 -0.08 -0.55 8.40 7.94 3kktA1 ASP 468 HA -0.04 0.07 0.41 -0.75 4.63 4.32 3kktA1 ASP 468 HB2 -0.09 0.04 0.09 -0.04 2.71 2.71 3kktA1 ASP 468 HB3 -0.05 0.01 0.02 -0.04 2.70 2.64 3kktA1 ILE 469 H -0.21 0.10 -0.27 -0.55 8.25 7.33 3kktA1 ILE 469 HA -0.31 0.11 0.48 -0.75 4.18 3.71 3kktA1 ILE 469 HB -0.36 0.10 0.10 -0.04 1.89 1.69 3kktA1 ILE 469 HG12 -1.83 0.06 0.01 -0.04 1.49 -0.31 3kktA1 ILE 469 HG13 -1.27 -0.01 0.04 -0.04 1.21 -0.07 3kktA1 ILE 469 HG23 -1.00 0.02 -0.11 -0.04 0.93 -0.20 3kktA1 ILE 469 HD13 -0.44 -0.04 0.06 -0.04 0.88 0.42 3kktA1 LEU 470 H -0.09 0.40 -0.27 -0.55 8.37 7.86 3kktA1 LEU 470 HA -0.06 0.03 0.37 -0.75 4.35 3.93 3kktA1 LEU 470 HB2 0.06 0.10 0.08 -0.04 1.64 1.85 3kktA1 LEU 470 HB3 0.02 0.09 0.14 -0.04 1.64 1.86 3kktA1 LEU 470 HG 0.11 -0.03 -0.12 -0.04 1.64 1.56 3kktA1 LEU 470 HD13 0.17 -0.01 -0.05 -0.04 0.93 0.99 3kktA1 LEU 470 HD23 0.08 0.00 -0.04 -0.04 0.89 0.90 3kktA1 ASP 471 H -0.03 0.54 -0.09 -0.55 8.40 8.27 3kktA1 ASP 471 HA 0.01 0.02 0.51 -0.75 4.63 4.41 3kktA1 ASP 471 HB2 -0.02 0.11 0.18 -0.04 2.71 2.95 3kktA1 ASP 471 HB3 0.00 -0.05 -0.01 -0.04 2.70 2.60 3kktA1 THR 472 H -0.04 0.51 -0.12 -0.55 8.28 8.09 3kktA1 THR 472 HA 0.00 -0.07 0.38 -0.75 4.39 3.94 3kktA1 THR 472 HB -0.04 0.27 0.14 -0.04 4.32 4.65 3kktA1 THR 472 HG23 0.03 -0.03 -0.20 -0.04 1.22 0.98 3kktA1 LEU 473 H -0.08 0.43 -0.22 -0.55 8.37 7.95 3kktA1 LEU 473 HA -0.07 0.25 0.48 -0.75 4.35 4.26 3kktA1 LEU 473 HB2 -0.20 0.03 0.05 -0.04 1.64 1.48 3kktA1 LEU 473 HB3 -0.04 0.13 0.15 -0.04 1.64 1.84 3kktA1 LEU 473 HG 0.04 -0.05 -0.27 -0.04 1.64 1.32 3kktA1 LEU 473 HD13 -0.10 -0.02 -0.15 -0.04 0.93 0.62 3kktA1 LEU 473 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.85 3kktA1 GLU 474 H 0.01 0.50 -0.10 -0.55 8.60 8.47 3kktA1 GLU 474 HA -0.01 -0.02 0.37 -0.75 4.29 3.88 3kktA1 GLU 474 HB2 0.02 0.10 0.20 -0.04 2.09 2.37 3kktA1 GLU 474 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 3kktA1 GLU 474 HG2 -0.10 -0.06 0.04 -0.04 2.34 2.17 3kktA1 GLU 474 HG3 0.06 0.24 0.12 -0.04 2.34 2.73 3kktA1 ASP 475 H 0.03 0.62 -0.07 -0.55 8.40 8.44 3kktA1 ASP 475 HA 0.08 -0.00 0.49 -0.75 4.63 4.44 3kktA1 ASP 475 HB2 0.04 0.15 0.15 -0.04 2.71 3.01 3kktA1 ASP 475 HB3 0.06 -0.08 0.03 -0.04 2.70 2.67 3kktA1 ASN 476 H 0.08 0.63 -0.08 -0.55 8.53 8.62 3kktA1 ASN 476 HA 0.23 -0.08 0.45 -0.75 4.76 4.61 3kktA1 ASN 476 HB2 0.12 0.27 0.25 -0.04 2.88 3.48 3kktA1 ASN 476 HB3 0.46 -0.13 0.08 -0.04 2.79 3.16 3kktA1 ASN 476 HD21 0.05 0.02 -0.07 -0.04 7.03 6.99 3kktA1 ASN 476 HD22 -0.03 0.43 -0.01 -0.04 7.74 8.08 3kktA1 ARG 477 H 0.14 0.56 -0.20 -0.55 8.46 8.41 3kktA1 ARG 477 HA 0.26 -0.02 0.53 -0.75 4.34 4.35 3kktA1 ARG 477 HB2 0.08 0.04 0.11 -0.04 1.90 2.08 3kktA1 ARG 477 HB3 0.06 0.21 0.20 -0.04 1.80 2.23 3kktA1 ARG 477 HG2 0.10 -0.10 0.05 -0.04 1.67 1.68 3kktA1 ARG 477 HG3 0.03 -0.03 0.03 -0.04 1.67 1.66 3kktA1 ARG 477 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.18 3kktA1 ARG 477 HD3 0.04 -0.00 -0.25 -0.04 3.22 2.97 3kktA1 ASN 478 H 0.13 0.55 -0.03 -0.55 8.53 8.64 3kktA1 ASN 478 HA 0.09 0.00 0.46 -0.75 4.76 4.56 3kktA1 ASN 478 HB2 0.11 0.12 0.19 -0.04 2.88 3.25 3kktA1 ASN 478 HB3 0.07 -0.05 0.07 -0.04 2.79 2.84 3kktA1 ASN 478 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.97 3kktA1 ASN 478 HD22 0.05 -0.03 -0.00 -0.04 7.74 7.72 3kktA1 TRP 479 H 0.33 0.52 -0.18 -0.55 7.97 8.09 3kktA1 TRP 479 HA -0.01 0.04 0.54 -0.75 4.62 4.45 3kktA1 TRP 479 HB2 0.01 0.06 0.10 -0.04 3.23 3.37 3kktA1 TRP 479 HB3 -0.00 0.10 0.15 -0.04 3.23 3.44 3kktA1 TRP 479 HD1 -0.03 0.01 0.01 -0.04 7.22 7.16 3kktA1 TRP 479 HE1 -0.06 -0.01 -0.02 -0.04 10.20 10.07 3kktA1 TRP 479 HE3 -0.73 0.07 -0.13 -0.04 7.59 6.75 3kktA1 TRP 479 HZ2 -0.12 -0.00 -0.03 -0.04 7.44 7.25 3kktA1 TRP 479 HZ3 -0.96 -0.03 -0.04 -0.04 7.13 6.06 3kktA1 TRP 479 HH2 -0.22 -0.01 -0.02 -0.04 7.19 6.89 3kktA1 TYR 480 H 0.48 0.53 -0.06 -0.55 8.29 8.68 3kktA1 TYR 480 HA -0.08 0.00 0.42 -0.75 4.56 4.16 3kktA1 TYR 480 HB2 0.23 0.17 0.17 -0.04 3.06 3.59 3kktA1 TYR 480 HB3 0.11 0.04 0.01 -0.04 2.98 3.10 3kktA1 TYR 480 HD2 0.21 0.06 0.06 -0.04 7.15 7.44 3kktA1 TYR 480 HE2 -0.28 -0.04 -0.06 -0.04 6.85 6.43 3kktA1 GLN 481 H 0.15 0.50 -0.23 -0.55 8.47 8.34 3kktA1 GLN 481 HA 0.06 -0.02 0.48 -0.75 4.36 4.13 3kktA1 GLN 481 HB2 0.07 -0.03 0.10 -0.04 2.15 2.25 3kktA1 GLN 481 HB3 0.06 0.07 0.19 -0.04 2.02 2.31 3kktA1 GLN 481 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.34 3kktA1 GLN 481 HG3 0.01 0.05 -0.30 -0.04 2.39 2.12 3kktA1 GLN 481 HE21 0.04 -0.03 0.01 -0.04 6.97 6.95 3kktA1 GLN 481 HE22 0.05 0.01 0.01 -0.04 7.69 7.72 3kktA1 SER 482 H -0.06 0.52 -0.16 -0.55 8.46 8.21 3kktA1 SER 482 HA -0.07 0.02 0.42 -0.75 4.49 4.10 3kktA1 SER 482 HB2 -0.12 -0.08 0.11 -0.04 3.95 3.81 3kktA1 SER 482 HB3 -0.07 0.07 0.18 -0.04 3.93 4.07 3kktA1 MET 483 H -0.25 0.22 -0.60 -0.55 8.47 7.29 3kktA1 MET 483 HA -0.27 0.09 0.48 -0.75 4.52 4.06 3kktA1 MET 483 HB2 -0.43 0.06 0.11 -0.04 2.15 1.85 3kktA1 MET 483 HB3 -0.35 -0.11 0.13 -0.04 2.03 1.65 3kktA1 MET 483 HG2 -1.25 0.23 -0.00 -0.04 2.63 1.57 3kktA1 MET 483 HG3 -1.63 -0.10 -0.02 -0.04 2.56 0.76 3kktA1 MET 483 HE3 -0.27 -0.02 0.02 -0.04 2.10 1.79 3kktA1 ILE 484 H -0.06 0.40 -0.45 -0.55 8.25 7.59 3kktA1 ILE 484 HA -0.01 -0.05 0.58 -0.75 4.18 3.94 3kktA1 ILE 484 HB -0.00 0.14 0.14 -0.04 1.89 2.13 3kktA1 ILE 484 HG12 0.04 -0.28 -0.07 -0.04 1.49 1.14 3kktA1 ILE 484 HG13 0.03 0.28 0.06 -0.04 1.21 1.54 3kktA1 ILE 484 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.74 3kktA1 ILE 484 HD13 0.05 -0.00 0.03 -0.04 0.88 0.92 3kktA1 PRO 485 HA -0.03 0.06 0.54 -0.51 4.44 4.50 3kktA1 PRO 485 HB2 -0.01 -0.01 0.11 -0.04 2.28 2.33 3kktA1 PRO 485 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 3kktA1 PRO 485 HG2 -0.00 -0.02 0.18 -0.04 2.03 2.15 3kktA1 PRO 485 HG3 -0.02 0.11 0.18 -0.04 2.03 2.26 3kktA1 PRO 485 HD2 0.00 0.00 0.27 -0.04 3.68 3.92 3kktA1 PRO 485 HD3 -0.01 0.16 0.43 -0.04 3.65 4.19 3kktA1 GLN 486 H -0.01 0.17 0.20 -0.55 8.47 8.28 3kktA1 GLN 486 HA 0.00 0.17 0.55 -0.75 4.36 4.33 3kktA1 GLN 486 HB2 -0.01 0.06 0.09 -0.04 2.15 2.26 3kktA1 GLN 486 HB3 -0.00 -0.02 0.00 -0.04 2.02 1.96 3kktA1 GLN 486 HG2 0.00 -0.00 0.07 -0.04 2.40 2.43 3kktA1 GLN 486 HG3 0.00 0.00 0.02 -0.04 2.39 2.38 3kktA1 GLN 486 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 3kktA1 GLN 486 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 3kktA1 SER 487 H -0.01 -0.04 -0.27 -0.55 8.46 7.61 3kktA1 SER 487 HA -0.00 0.07 0.30 -0.75 4.49 4.11 3kktA1 SER 487 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.91 3kktA1 SER 487 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 3kktA1 PRO 488 HA 0.01 0.15 0.61 -0.51 4.44 4.71 3kktA1 PRO 488 HB2 0.01 -0.08 0.06 -0.04 2.28 2.24 3kktA1 PRO 488 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 3kktA1 PRO 488 HG2 0.01 -0.01 0.06 -0.04 2.03 2.06 3kktA1 PRO 488 HG3 0.01 0.04 -0.06 -0.04 2.03 1.98 3kktA1 PRO 488 HD2 0.01 0.26 -0.05 -0.04 3.68 3.85 3kktA1 PRO 488 HD3 0.00 -0.03 -0.06 -0.04 3.65 3.52 3kktA1 SER 489 H 0.01 0.23 -0.09 -0.55 8.46 8.07 3kktA1 SER 489 HA 0.01 -0.03 0.63 -0.75 4.49 4.35 3kktA1 SER 489 HB2 0.01 0.11 -0.12 -0.04 3.95 3.91 3kktA1 SER 489 HB3 0.01 0.01 0.02 -0.04 3.93 3.92 3kktA1 PRO 490 HA 0.02 0.09 0.33 -0.51 4.44 4.36 3kktA1 PRO 490 HB2 0.02 0.05 -0.12 -0.04 2.28 2.18 3kktA1 PRO 490 HB3 0.02 -0.00 0.08 -0.04 2.02 2.08 3kktA1 PRO 490 HG2 0.02 0.05 0.01 -0.04 2.03 2.06 3kktA1 PRO 490 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 3kktA1 PRO 490 HD2 0.01 0.05 0.14 -0.04 3.68 3.84 3kktA1 PRO 490 HD3 0.01 0.17 0.42 -0.04 3.65 4.21 3kktA1 PRO 491 HA 0.02 0.20 0.48 -0.51 4.44 4.63 3kktA1 PRO 491 HB2 0.02 -0.16 0.02 -0.04 2.28 2.12 3kktA1 PRO 491 HB3 0.02 0.09 0.16 -0.04 2.02 2.26 3kktA1 PRO 491 HG2 0.03 -0.04 0.10 -0.04 2.03 2.08 3kktA1 PRO 491 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 3kktA1 PRO 491 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 3kktA1 PRO 491 HD3 0.02 0.24 0.18 -0.04 3.65 4.05 3kktA1 LEU 492 H 0.01 0.21 0.17 -0.55 8.37 8.21 3kktA1 LEU 492 HA 0.01 0.12 0.27 -0.75 4.35 3.99 3kktA1 LEU 492 HB2 -0.01 0.11 0.23 -0.04 1.64 1.92 3kktA1 LEU 492 HB3 -0.04 -0.04 0.00 -0.04 1.64 1.52 3kktA1 LEU 492 HG 0.03 0.00 0.03 -0.04 1.64 1.67 3kktA1 LEU 492 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 3kktA1 LEU 492 HD23 0.03 0.02 0.04 -0.04 0.89 0.94 3kktA1 ASP 493 H 0.00 0.12 -0.19 -0.55 8.40 7.79 3kktA1 ASP 493 HA -0.01 0.08 0.34 -0.75 4.63 4.29 3kktA1 ASP 493 HB2 0.02 -0.04 -0.03 -0.04 2.71 2.62 3kktA1 ASP 493 HB3 0.01 0.02 -0.03 -0.04 2.70 2.66 3kktA1 GLU 494 H 0.02 0.39 -0.29 -0.55 8.60 8.17 3kktA1 GLU 494 HA 0.02 0.12 0.64 -0.75 4.29 4.31 3kktA1 GLU 494 HB2 0.03 -0.14 0.05 -0.04 2.09 1.99 3kktA1 GLU 494 HB3 0.02 0.12 -0.06 -0.04 1.99 2.04 3kktA1 GLU 494 HG2 0.02 0.04 -0.00 -0.04 2.34 2.36 3kktA1 GLU 494 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 3kktA1 GLN 495 H 0.01 0.27 -0.36 -0.55 8.47 7.84 3kktA1 GLN 495 HA 0.01 0.10 0.50 -0.75 4.36 4.22 3kktA1 GLN 495 HB2 0.01 0.09 0.05 -0.04 2.15 2.26 3kktA1 GLN 495 HB3 0.01 -0.06 0.09 -0.04 2.02 2.03 3kktA1 GLN 495 HG2 0.01 -0.02 -0.13 -0.04 2.40 2.23 3kktA1 GLN 495 HG3 0.01 0.10 -0.34 -0.04 2.39 2.12 3kktA1 GLN 495 HE21 0.01 -0.09 -0.18 -0.04 6.97 6.68 3kktA1 GLN 495 HE22 0.01 0.42 -0.27 -0.04 7.69 7.82 3kktA1 ASN 496 H 0.01 0.24 -0.60 -0.55 8.53 7.63 3kktA1 ASN 496 HA 0.01 0.11 0.91 -0.75 4.76 5.03 3kktA1 ASN 496 HB2 0.00 0.07 -0.06 -0.04 2.88 2.85 3kktA1 ASN 496 HB3 -0.00 0.03 0.09 -0.04 2.79 2.87 3kktA1 ASN 496 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 3kktA1 ASN 496 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 3kktA1 ARG 497 H 0.01 0.16 0.06 -0.55 8.46 8.13 3kktA1 ARG 497 HA 0.01 0.19 0.40 -0.75 4.34 4.19 3kktA1 ARG 497 HB2 0.01 -0.04 0.05 -0.04 1.90 1.88 3kktA1 ARG 497 HB3 0.01 0.02 0.12 -0.04 1.80 1.90 3kktA1 ARG 497 HG2 0.01 0.04 -0.03 -0.04 1.67 1.65 3kktA1 ARG 497 HG3 0.01 0.01 -0.10 -0.04 1.67 1.55 3kktA1 ARG 497 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 3kktA1 ARG 497 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 3kktA1 ASP 498 H 0.00 -0.12 -0.38 -0.55 8.40 7.35 3kktA1 ASP 498 HA -0.00 0.19 0.79 -0.75 4.63 4.85 3kktA1 ASP 498 HB2 0.00 -0.10 0.05 -0.04 2.71 2.62 3kktA1 ASP 498 HB3 -0.00 0.04 -0.03 -0.04 2.70 2.67 3kktA1 CYS 499 H -0.00 -0.11 -0.07 -0.55 8.50 7.77 3kktA1 CYS 499 HA -0.00 0.18 0.20 -0.75 4.58 4.21 3kktA1 CYS 499 HB2 0.00 -0.02 -0.25 -0.04 2.97 2.67 3kktA1 CYS 499 HB3 -0.00 -0.08 -0.01 -0.04 2.97 2.84 3kktA1 GLN 500 H -0.01 0.25 0.19 -0.55 8.47 8.36 3kktA1 GLN 500 HA -0.01 0.19 0.84 -0.75 4.36 4.63 3kktA1 GLN 500 HB2 -0.05 0.12 0.04 -0.04 2.15 2.22 3kktA1 GLN 500 HB3 -0.06 -0.11 -0.07 -0.04 2.02 1.74 3kktA1 GLN 500 HG2 -0.07 -0.03 -0.07 -0.04 2.40 2.19 3kktA1 GLN 500 HG3 -0.06 0.14 -0.34 -0.04 2.39 2.09 3kktA1 GLN 500 HE21 -0.27 -0.01 -0.06 -0.04 6.97 6.58 3kktA1 GLN 500 HE22 -0.14 0.01 -0.08 -0.04 7.69 7.44 3kktA1 GLY 501 H 0.01 0.21 0.07 -0.55 8.43 8.18 3kktA1 GLY 501 HA2 0.04 0.08 0.47 -0.51 4.01 4.09 3kktA1 GLY 501 HA3 0.03 -0.00 0.31 -0.51 4.01 3.84 3kktA1 LEU 502 H 0.04 0.09 0.16 -0.55 8.37 8.11 3kktA1 LEU 502 HA 0.01 0.16 0.33 -0.75 4.35 4.09 3kktA1 LEU 502 HB2 0.01 -0.08 0.18 -0.04 1.64 1.70 3kktA1 LEU 502 HB3 -0.03 0.07 -0.03 -0.04 1.64 1.61 3kktA1 LEU 502 HG -0.13 0.05 0.00 -0.04 1.64 1.52 3kktA1 LEU 502 HD13 -0.12 0.01 0.00 -0.04 0.93 0.78 3kktA1 LEU 502 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.75 3kktA1 MET 503 H 0.05 0.04 -0.07 -0.55 8.47 7.94 3kktA1 MET 503 HA 0.14 0.11 0.36 -0.75 4.52 4.38 3kktA1 MET 503 HB2 0.07 -0.05 0.10 -0.04 2.15 2.22 3kktA1 MET 503 HB3 0.08 0.03 -0.02 -0.04 2.03 2.08 3kktA1 MET 503 HG2 0.11 0.02 -0.04 -0.04 2.63 2.67 3kktA1 MET 503 HG3 0.12 0.03 -0.07 -0.04 2.56 2.60 3kktA1 MET 503 HE3 0.34 0.02 -0.14 -0.04 2.10 2.28 3kktA1 GLU 504 H 0.06 -0.04 -0.35 -0.55 8.60 7.73 3kktA1 GLU 504 HA 0.17 0.05 0.33 -0.75 4.29 4.09 3kktA1 GLU 504 HB2 0.06 -0.12 0.05 -0.04 2.09 2.04 3kktA1 GLU 504 HB3 0.00 0.05 0.02 -0.04 1.99 2.02 3kktA1 GLU 504 HG2 -0.08 0.09 -0.13 -0.04 2.34 2.18 3kktA1 GLU 504 HG3 0.16 -0.03 -0.01 -0.04 2.34 2.43 3kktA1 LYS 505 H -0.00 0.48 -0.21 -0.55 8.42 8.14 3kktA1 LYS 505 HA -0.18 0.11 0.36 -0.75 4.32 3.85 3kktA1 LYS 505 HB2 -0.07 0.02 -0.02 -0.04 1.87 1.75 3kktA1 LYS 505 HB3 -0.04 0.00 0.04 -0.04 1.79 1.75 3kktA1 LYS 505 HG2 -0.12 -0.10 -0.18 -0.04 1.46 1.02 3kktA1 LYS 505 HG3 -0.11 0.03 -0.07 -0.04 1.46 1.27 3kktA1 LYS 505 HD2 -0.07 0.20 -0.08 -0.04 1.69 1.70 3kktA1 LYS 505 HD3 -0.06 -0.10 -0.05 -0.04 1.68 1.43 3kktA1 LYS 505 HE2 -0.07 -0.13 -0.05 -0.04 2.99 2.70 3kktA1 LYS 505 HE3 -0.07 -0.03 -0.05 -0.04 2.99 2.80 3kktA1 PHE 506 H 0.15 0.39 -0.10 -0.55 8.34 8.23 3kktA1 PHE 506 HA -0.07 -0.05 0.46 -0.75 4.62 4.21 3kktA1 PHE 506 HB2 0.03 -0.05 0.10 -0.04 3.15 3.19 3kktA1 PHE 506 HB3 0.04 0.01 0.13 -0.04 3.06 3.20 3kktA1 PHE 506 HD2 0.10 -0.01 -0.06 -0.04 7.28 7.28 3kktA1 PHE 506 HE2 0.20 -0.02 -0.03 -0.04 7.38 7.49 3kktA1 PHE 506 HZ 0.19 0.01 -0.01 -0.04 7.32 7.47 3kktA1 GLN 507 H 0.19 0.46 -0.26 -0.55 8.47 8.32 3kktA1 GLN 507 HA -0.04 -0.04 0.33 -0.75 4.36 3.86 3kktA1 GLN 507 HB2 0.21 0.20 0.13 -0.04 2.15 2.64 3kktA1 GLN 507 HB3 0.32 0.06 0.06 -0.04 2.02 2.41 3kktA1 GLN 507 HG2 0.04 -0.30 0.16 -0.04 2.40 2.26 3kktA1 GLN 507 HG3 0.10 0.01 0.06 -0.04 2.39 2.52 3kktA1 GLN 507 HE21 -0.29 0.01 -0.01 -0.04 6.97 6.64 3kktA1 GLN 507 HE22 0.04 -0.00 0.00 -0.04 7.69 7.69 3kktA1 PHE 508 H 0.11 -0.01 0.14 -0.55 8.34 8.04 3kktA1 PHE 508 HA -0.03 -0.04 0.32 -0.75 4.62 4.12 3kktA1 PHE 508 HB2 -0.05 0.51 0.53 -0.04 3.15 4.10 3kktA1 PHE 508 HB3 -0.03 -0.06 0.27 -0.04 3.06 3.20 3kktA1 PHE 508 HD2 -0.02 -0.11 -0.26 -0.04 7.28 6.85 3kktA1 PHE 508 HE2 -0.01 -0.06 -0.02 -0.04 7.38 7.25 3kktA1 PHE 508 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 3kktA1 GLU 509 H 0.02 -0.02 0.01 -0.55 8.60 8.06 3kktA1 GLU 509 HA 0.00 0.23 0.43 -0.75 4.29 4.19 3kktA1 GLU 509 HB2 0.02 -0.01 0.09 -0.04 2.09 2.14 3kktA1 GLU 509 HB3 -0.00 -0.06 0.09 -0.04 1.99 1.97 3kktA1 GLU 509 HG2 -0.13 -0.04 -0.14 -0.04 2.34 1.99 3kktA1 GLU 509 HG3 -0.15 0.01 -0.12 -0.04 2.34 2.03