============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 9 1.000 23.817 -1.967 -22.507 -99.200 -91.000 HIS 13 0.900 21.551 -8.780 -12.076 -99.200 -91.000 HIS 15 0.900 20.154 -8.880 -6.476 -99.200 -91.000 TYR 30 0.840 21.991 5.876 -11.401 -99.200 -91.000 TYR 35 0.840 25.302 9.767 -15.820 -99.200 -91.000 PHE 50 1.000 7.606 4.669 -7.529 -99.200 -91.000 TYR 53 0.840 9.408 10.475 -1.869 -99.200 -91.000 HIS 58 0.900 15.233 13.355 -4.221 -99.200 -91.000 TYR 79 0.840 9.971 8.040 -11.196 -99.200 -91.000 TYR 82 0.840 8.708 -3.080 -16.301 -99.200 -91.000 PHE 85 1.000 10.348 0.380 -22.573 -99.200 -91.000 TYR 96 0.840 14.277 7.950 -21.072 -99.200 -91.000 HIS 105 0.900 9.649 -8.681 -7.389 -99.200 -91.000 HIS 145 0.900 8.611 -6.439 9.250 -99.200 -91.000 PHE 161 1.000 -7.960 -19.187 6.069 -99.200 -91.000 TYR 162 0.840 -8.006 -21.607 1.872 -99.200 -91.000 HIS 176 0.900 -7.996 -8.909 13.559 -99.200 -91.000 PHE 179 1.000 -3.666 -11.084 1.576 -99.200 -91.000 HIS 181 0.900 -8.575 -20.822 -3.395 -99.200 -91.000 TYR 203 0.840 -10.461 -4.420 -2.505 -99.200 -91.000 TYR 204 0.840 -14.477 -9.912 -4.782 -99.200 -91.000 PHE 230 1.000 -7.521 0.099 3.322 -99.200 -91.000 PHE 234 1.000 -5.722 -4.674 6.770 -99.200 -91.000 PHE 250 1.000 3.674 -27.919 -23.828 -99.200 -91.000 PHE 256 1.000 -1.653 -24.426 -26.652 -99.200 -91.000 TYR 285 0.840 1.981 -14.642 7.450 -99.200 -91.000 PHE 287 1.000 2.753 -20.005 9.938 -99.200 -91.000 PHE 298 1.000 8.915 -16.587 -16.477 -99.200 -91.000 TYR 307 0.840 6.259 -15.955 -28.299 -99.200 -91.000 TRP 313 1.040 -3.209 -6.053 -25.406 -99.200 -91.000 TRP6 313 1.020 -4.951 -4.470 -25.156 -99.200 -91.000 TYR 314 0.840 2.400 -4.455 -25.525 -99.200 -91.000 TYR 328 0.840 12.809 -12.031 -18.213 -99.200 -91.000 HIS 340 0.900 8.443 -25.060 -23.039 -99.200 -91.000 PHE 343 1.000 4.568 -25.412 -28.474 -99.200 -91.000 TRP 344 1.040 4.726 -21.098 -25.482 -99.200 -91.000 TRP6 344 1.020 2.547 -21.987 -25.750 -99.200 -91.000 PHE 348 1.000 0.699 -17.052 -29.586 -99.200 -91.000 HIS 353 0.900 -4.593 -14.084 -43.607 -99.200 -91.000 HIS 357 0.900 -16.752 -6.528 -34.217 -99.200 -91.000 PHE 358 1.000 -15.457 -12.977 -34.128 -99.200 -91.000 PHE 369 1.000 -3.236 -17.268 -22.102 -99.200 -91.000 TYR 371 0.840 -3.425 -13.057 -32.320 -99.200 -91.000 TYR 375 0.840 -6.171 -17.818 -35.724 -99.200 -91.000 TRP 390 1.040 -22.721 -21.309 -26.739 -99.200 -91.000 TRP6 390 1.020 -22.231 -19.553 -28.257 -99.200 -91.000 TRP 394 1.040 -15.234 -19.831 -25.604 -99.200 -91.000 TRP6 394 1.020 -13.281 -19.621 -26.926 -99.200 -91.000 HIS 405 0.900 -24.192 -25.930 -38.817 -99.200 -91.000 TYR 412 0.840 -5.661 -22.171 -29.261 -99.200 -91.000 HIS 425 0.900 -9.327 -24.785 -39.170 -99.200 -91.000 TYR 430 0.840 1.581 -24.030 -37.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kqhA1 SER 189 HA -0.02 -0.08 0.15 -0.75 4.49 3.79 3kqhA1 SER 189 HB2 -0.02 -0.04 0.01 -0.04 3.95 3.85 3kqhA1 SER 189 HB3 -0.05 -0.00 -0.00 -0.04 3.93 3.84 3kqhA1 PRO 190 HA -0.05 0.02 0.42 -0.51 4.44 4.32 3kqhA1 PRO 190 HB2 -0.35 0.08 -0.04 -0.04 2.28 1.93 3kqhA1 PRO 190 HB3 -0.23 -0.12 0.04 -0.04 2.02 1.66 3kqhA1 PRO 190 HG2 -0.20 0.08 -0.09 -0.04 2.03 1.78 3kqhA1 PRO 190 HG3 -0.36 -0.03 -0.01 -0.04 2.03 1.59 3kqhA1 PRO 190 HD2 -0.08 0.29 0.09 -0.04 3.68 3.95 3kqhA1 PRO 190 HD3 -0.11 -0.03 0.06 -0.04 3.65 3.54 3kqhA1 PRO 191 HA 0.02 -0.02 0.36 -0.51 4.44 4.28 3kqhA1 PRO 191 HB2 0.08 -0.01 -0.08 -0.04 2.28 2.23 3kqhA1 PRO 191 HB3 -0.01 0.03 -0.01 -0.04 2.02 2.00 3kqhA1 PRO 191 HG2 0.02 -0.04 -0.09 -0.04 2.03 1.88 3kqhA1 PRO 191 HG3 0.00 0.09 0.05 -0.04 2.03 2.13 3kqhA1 PRO 191 HD2 0.10 0.04 0.07 -0.04 3.68 3.85 3kqhA1 PRO 191 HD3 0.01 0.09 0.15 -0.04 3.65 3.85 3kqhA1 ALA 192 H 0.02 0.03 0.11 -0.55 8.40 8.01 3kqhA1 ALA 192 HA 0.09 0.10 0.46 -0.75 4.34 4.24 3kqhA1 ALA 192 HB3 0.02 -0.00 0.01 -0.04 1.41 1.39 3kqhA1 VAL 193 H 0.07 0.12 0.07 -0.55 8.24 7.95 3kqhA1 VAL 193 HA -0.15 0.12 0.46 -0.75 4.13 3.80 3kqhA1 VAL 193 HB -0.04 -0.04 0.10 -0.04 2.12 2.10 3kqhA1 VAL 193 HG13 -0.41 0.04 -0.16 -0.04 0.97 0.40 3kqhA1 VAL 193 HG23 -0.36 -0.01 -0.04 -0.04 0.95 0.50 3kqhA1 PRO 194 HA -0.03 -0.06 0.41 -0.51 4.44 4.26 3kqhA1 PRO 194 HB2 -0.06 -0.05 -0.02 -0.04 2.28 2.11 3kqhA1 PRO 194 HB3 -0.06 -0.07 0.05 -0.04 2.02 1.89 3kqhA1 PRO 194 HG2 -0.12 0.45 0.14 -0.04 2.03 2.46 3kqhA1 PRO 194 HG3 -0.16 -0.13 0.04 -0.04 2.03 1.74 3kqhA1 PRO 194 HD2 -0.16 0.02 0.18 -0.04 3.68 3.69 3kqhA1 PRO 194 HD3 -0.10 0.29 0.24 -0.04 3.65 4.03 3kqhA1 GLN 195 H -0.01 0.01 0.15 -0.55 8.47 8.08 3kqhA1 GLN 195 HA 0.02 0.08 0.39 -0.75 4.36 4.10 3kqhA1 GLN 195 HB2 0.01 -0.07 0.11 -0.04 2.15 2.15 3kqhA1 GLN 195 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 3kqhA1 GLN 195 HG2 0.00 -0.04 0.14 -0.04 2.40 2.46 3kqhA1 GLN 195 HG3 0.01 -0.03 0.06 -0.04 2.39 2.39 3kqhA1 GLN 195 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 3kqhA1 GLN 195 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 3kqhA1 THR 196 H -0.00 -0.06 -0.10 -0.55 8.28 7.57 3kqhA1 THR 196 HA 0.04 0.17 0.72 -0.75 4.39 4.56 3kqhA1 THR 196 HB 0.05 -0.05 0.14 -0.04 4.32 4.43 3kqhA1 THR 196 HG23 0.02 -0.02 -0.02 -0.04 1.22 1.15 3kqhA1 PHE 197 H 0.17 0.01 0.13 -0.55 8.34 8.10 3kqhA1 PHE 197 HA -0.05 0.41 0.52 -0.75 4.62 4.74 3kqhA1 PHE 197 HB2 -0.03 0.15 0.10 -0.04 3.15 3.33 3kqhA1 PHE 197 HB3 -0.02 -0.11 0.10 -0.04 3.06 2.99 3kqhA1 PHE 197 HD2 -0.04 0.12 -0.30 -0.04 7.28 7.02 3kqhA1 PHE 197 HE2 -0.04 -0.02 -0.25 -0.04 7.38 7.03 3kqhA1 PHE 197 HZ -0.04 -0.01 -0.16 -0.04 7.32 7.07 3kqhA1 GLN 198 H -0.90 0.41 0.24 -0.55 8.47 7.68 3kqhA1 GLN 198 HA -0.46 0.05 0.61 -0.75 4.36 3.81 3kqhA1 GLN 198 HB2 -0.25 0.09 0.01 -0.04 2.15 1.96 3kqhA1 GLN 198 HB3 -0.22 -0.03 -0.00 -0.04 2.02 1.72 3kqhA1 GLN 198 HG2 -0.13 0.28 -0.56 -0.04 2.40 1.95 3kqhA1 GLN 198 HG3 -0.11 -0.07 -0.13 -0.04 2.39 2.05 3kqhA1 GLN 198 HE21 -0.04 -0.08 0.05 -0.04 6.97 6.86 3kqhA1 GLN 198 HE22 -0.04 0.18 0.08 -0.04 7.69 7.87 3kqhA1 VAL 199 H -0.28 0.22 0.17 -0.55 8.24 7.79 3kqhA1 VAL 199 HA -0.31 0.12 1.06 -0.75 4.13 4.25 3kqhA1 VAL 199 HB -0.14 -0.00 0.17 -0.04 2.12 2.10 3kqhA1 VAL 199 HG13 -0.19 0.00 -0.12 -0.04 0.97 0.62 3kqhA1 VAL 199 HG23 -0.09 -0.01 -0.09 -0.04 0.95 0.72 3kqhA1 ALA 200 H -0.22 0.76 0.38 -0.55 8.40 8.78 3kqhA1 ALA 200 HA -0.14 0.16 1.04 -0.75 4.34 4.64 3kqhA1 ALA 200 HB3 -0.11 0.02 0.00 -0.04 1.41 1.29 3kqhA1 HIS 201 H -0.03 0.17 0.22 -0.55 8.41 8.23 3kqhA1 HIS 201 HA -0.07 0.15 0.87 -0.75 4.63 4.83 3kqhA1 HIS 201 HB2 -0.24 -0.02 0.14 -0.04 3.26 3.10 3kqhA1 HIS 201 HB3 -0.42 -0.02 0.02 -0.04 3.20 2.74 3kqhA1 HIS 201 HD2 0.05 0.03 0.06 -0.04 6.97 7.07 3kqhA1 HIS 201 HE1 -0.04 0.21 -0.05 -0.04 7.75 7.82 3kqhA1 LEU 202 H 0.08 0.55 0.08 -0.55 8.37 8.54 3kqhA1 LEU 202 HA -0.00 0.22 0.89 -0.75 4.35 4.71 3kqhA1 LEU 202 HB2 0.01 0.04 -0.23 -0.04 1.64 1.43 3kqhA1 LEU 202 HB3 0.05 -0.14 0.07 -0.04 1.64 1.57 3kqhA1 LEU 202 HG 0.04 -0.03 -0.20 -0.04 1.64 1.40 3kqhA1 LEU 202 HD13 0.01 0.03 -0.03 -0.04 0.93 0.90 3kqhA1 LEU 202 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.79 3kqhA1 HIS 203 H 0.02 0.22 0.01 -0.55 8.41 8.11 3kqhA1 HIS 203 HA 0.02 0.24 0.87 -0.75 4.63 5.00 3kqhA1 HIS 203 HB2 -0.00 0.00 0.17 -0.04 3.26 3.40 3kqhA1 HIS 203 HB3 -0.01 0.02 0.01 -0.04 3.20 3.18 3kqhA1 HIS 203 HD2 -0.04 0.01 -0.01 -0.04 6.97 6.89 3kqhA1 HIS 203 HE1 -0.05 0.10 0.01 -0.04 7.75 7.77 3kqhA1 ALA 204 H 0.07 0.44 0.26 -0.55 8.40 8.63 3kqhA1 ALA 204 HA 0.03 0.12 0.58 -0.75 4.34 4.31 3kqhA1 ALA 204 HB3 0.02 0.02 -0.10 -0.04 1.41 1.30 3kqhA1 PRO 205 HA -0.01 0.04 0.57 -0.51 4.44 4.52 3kqhA1 PRO 205 HB2 -0.02 -0.05 0.13 -0.04 2.28 2.30 3kqhA1 PRO 205 HB3 -0.03 0.08 0.13 -0.04 2.02 2.17 3kqhA1 PRO 205 HG2 -0.01 0.02 -0.03 -0.04 2.03 1.96 3kqhA1 PRO 205 HG3 -0.02 0.07 0.06 -0.04 2.03 2.11 3kqhA1 PRO 205 HD2 -0.00 0.13 0.22 -0.04 3.68 3.99 3kqhA1 PRO 205 HD3 -0.01 0.17 0.15 -0.04 3.65 3.92 3kqhA1 THR 206 H -0.01 0.11 0.11 -0.55 8.28 7.95 3kqhA1 THR 206 HA 0.00 0.02 0.39 -0.75 4.39 4.05 3kqhA1 THR 206 HB -0.00 0.16 0.22 -0.04 4.32 4.66 3kqhA1 THR 206 HG23 -0.00 -0.02 -0.11 -0.04 1.22 1.05 3kqhA1 GLY 207 H 0.02 0.16 0.05 -0.55 8.43 8.11 3kqhA1 GLY 207 HA2 0.03 0.07 0.38 -0.51 4.01 3.98 3kqhA1 GLY 207 HA3 0.05 0.02 0.36 -0.51 4.01 3.92 3kqhA1 SER 208 H -0.01 0.41 0.16 -0.55 8.46 8.47 3kqhA1 SER 208 HA -0.03 0.17 0.62 -0.75 4.49 4.50 3kqhA1 SER 208 HB2 -0.10 0.05 -0.05 -0.04 3.95 3.81 3kqhA1 SER 208 HB3 -0.04 0.10 -0.25 -0.04 3.93 3.70 3kqhA1 GLY 209 H -0.02 0.31 0.16 -0.55 8.43 8.34 3kqhA1 GLY 209 HA2 0.01 -0.06 0.50 -0.51 4.01 3.94 3kqhA1 GLY 209 HA3 -0.01 0.22 0.38 -0.51 4.01 4.09 3kqhA1 LYS 210 H -0.02 0.18 -0.10 -0.55 8.42 7.92 3kqhA1 LYS 210 HA -0.03 0.12 0.31 -0.75 4.32 3.97 3kqhA1 LYS 210 HB2 0.00 0.02 -0.03 -0.04 1.87 1.83 3kqhA1 LYS 210 HB3 0.00 0.12 0.01 -0.04 1.79 1.89 3kqhA1 LYS 210 HG2 -0.00 -0.08 -0.03 -0.04 1.46 1.30 3kqhA1 LYS 210 HG3 -0.02 0.02 -0.25 -0.04 1.46 1.17 3kqhA1 LYS 210 HD2 0.04 -0.05 -0.19 -0.04 1.69 1.46 3kqhA1 LYS 210 HD3 0.03 0.20 -0.17 -0.04 1.68 1.70 3kqhA1 LYS 210 HE2 0.07 -0.13 -0.07 -0.04 2.99 2.82 3kqhA1 LYS 210 HE3 0.04 -0.00 -0.13 -0.04 2.99 2.86 3kqhA1 SER 211 H -0.12 0.17 -0.59 -0.55 8.46 7.38 3kqhA1 SER 211 HA -0.14 0.24 0.84 -0.75 4.49 4.67 3kqhA1 SER 211 HB2 -1.01 0.03 0.03 -0.04 3.95 2.95 3kqhA1 SER 211 HB3 -0.27 -0.09 -0.13 -0.04 3.93 3.41 3kqhA1 THR 212 H -0.07 0.11 -0.13 -0.55 8.28 7.64 3kqhA1 THR 212 HA 0.08 0.22 0.88 -0.75 4.39 4.82 3kqhA1 THR 212 HB 0.35 0.04 -0.08 -0.04 4.32 4.58 3kqhA1 THR 212 HG23 -0.13 -0.01 -0.20 -0.04 1.22 0.85 3kqhA1 LYS 213 H 0.03 0.02 0.26 -0.55 8.42 8.17 3kqhA1 LYS 213 HA 0.03 0.11 0.40 -0.75 4.32 4.11 3kqhA1 LYS 213 HB2 0.00 -0.09 0.23 -0.04 1.87 1.97 3kqhA1 LYS 213 HB3 0.01 0.08 -0.01 -0.04 1.79 1.82 3kqhA1 LYS 213 HG2 0.14 0.09 0.02 -0.04 1.46 1.67 3kqhA1 LYS 213 HG3 0.11 -0.08 0.05 -0.04 1.46 1.51 3kqhA1 LYS 213 HD2 0.03 -0.14 0.06 -0.04 1.69 1.59 3kqhA1 LYS 213 HD3 0.03 0.07 0.00 -0.04 1.68 1.74 3kqhA1 LYS 213 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 3kqhA1 LYS 213 HE3 0.03 0.00 -0.01 -0.04 2.99 2.98 3kqhA1 VAL 214 H -0.06 0.54 0.00 -0.55 8.24 8.18 3kqhA1 VAL 214 HA -0.22 0.05 0.31 -0.75 4.13 3.52 3kqhA1 VAL 214 HB -0.04 0.15 -0.01 -0.04 2.12 2.18 3kqhA1 VAL 214 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.73 3kqhA1 VAL 214 HG23 -0.05 0.02 -0.10 -0.04 0.95 0.77 3kqhA1 PRO 215 HA 0.17 0.04 0.33 -0.51 4.44 4.47 3kqhA1 PRO 215 HB2 -0.07 0.04 -0.16 -0.04 2.28 2.05 3kqhA1 PRO 215 HB3 -0.07 -0.02 -0.09 -0.04 2.02 1.80 3kqhA1 PRO 215 HG2 0.01 0.30 -0.17 -0.04 2.03 2.13 3kqhA1 PRO 215 HG3 0.01 0.19 -0.46 -0.04 2.03 1.73 3kqhA1 PRO 215 HD2 -0.04 -0.14 -0.82 -0.04 3.68 2.64 3kqhA1 PRO 215 HD3 -0.03 0.22 -0.26 -0.04 3.65 3.53 3kqhA1 ALA 216 H -0.12 0.51 -0.37 -0.55 8.40 7.88 3kqhA1 ALA 216 HA -0.15 -0.00 0.32 -0.75 4.34 3.76 3kqhA1 ALA 216 HB3 -0.61 0.02 0.09 -0.04 1.41 0.87 3kqhA1 ALA 217 H -0.16 0.53 -0.24 -0.55 8.40 7.99 3kqhA1 ALA 217 HA -0.07 0.01 0.42 -0.75 4.34 3.95 3kqhA1 ALA 217 HB3 -0.21 0.03 0.08 -0.04 1.41 1.26 3kqhA1 TYR 218 H -0.19 0.47 -0.04 -0.55 8.29 7.98 3kqhA1 TYR 218 HA 0.16 0.03 0.30 -0.75 4.56 4.29 3kqhA1 TYR 218 HB2 0.02 0.08 0.04 -0.04 3.06 3.16 3kqhA1 TYR 218 HB3 0.12 -0.05 -0.13 -0.04 2.98 2.88 3kqhA1 TYR 218 HD2 0.03 -0.05 -0.13 -0.04 7.15 6.95 3kqhA1 TYR 218 HE2 -0.05 0.07 -0.15 -0.04 6.85 6.67 3kqhA1 ALA 219 H 0.11 0.55 -0.31 -0.55 8.40 8.20 3kqhA1 ALA 219 HA 0.10 0.17 0.48 -0.75 4.34 4.34 3kqhA1 ALA 219 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 3kqhA1 ALA 220 H 0.02 0.44 -0.34 -0.55 8.40 7.97 3kqhA1 ALA 220 HA -0.00 0.00 0.45 -0.75 4.34 4.04 3kqhA1 ALA 220 HB3 -0.01 0.04 0.15 -0.04 1.41 1.55 3kqhA1 GLN 221 H 0.02 0.40 -0.30 -0.55 8.47 8.03 3kqhA1 GLN 221 HA -0.09 0.06 0.58 -0.75 4.36 4.15 3kqhA1 GLN 221 HB2 -0.19 0.07 0.01 -0.04 2.15 2.00 3kqhA1 GLN 221 HB3 -0.16 -0.07 0.12 -0.04 2.02 1.87 3kqhA1 GLN 221 HG2 0.00 -0.05 -0.08 -0.04 2.40 2.23 3kqhA1 GLN 221 HG3 0.07 0.21 0.00 -0.04 2.39 2.64 3kqhA1 GLN 221 HE21 0.22 -0.01 -0.09 -0.04 6.97 7.05 3kqhA1 GLN 221 HE22 0.20 -0.01 -0.20 -0.04 7.69 7.63 3kqhA1 GLY 222 H -0.07 0.41 -0.67 -0.55 8.43 7.55 3kqhA1 GLY 222 HA2 -0.06 0.04 0.28 -0.51 4.01 3.77 3kqhA1 GLY 222 HA3 -0.15 0.02 0.50 -0.51 4.01 3.87 3kqhA1 TYR 223 H 0.06 0.27 0.06 -0.55 8.29 8.12 3kqhA1 TYR 223 HA 0.00 0.17 0.92 -0.75 4.56 4.91 3kqhA1 TYR 223 HB2 0.06 0.09 -0.23 -0.04 3.06 2.94 3kqhA1 TYR 223 HB3 -0.03 -0.07 -0.16 -0.04 2.98 2.68 3kqhA1 TYR 223 HD2 0.07 -0.02 -0.01 -0.04 7.15 7.14 3kqhA1 TYR 223 HE2 0.04 -0.03 -0.04 -0.04 6.85 6.78 3kqhA1 LYS 224 H 0.16 0.09 0.18 -0.55 8.42 8.29 3kqhA1 LYS 224 HA 0.09 0.30 0.86 -0.75 4.32 4.81 3kqhA1 LYS 224 HB2 0.05 -0.32 0.26 -0.04 1.87 1.82 3kqhA1 LYS 224 HB3 0.03 0.18 0.19 -0.04 1.79 2.15 3kqhA1 LYS 224 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 3kqhA1 LYS 224 HG3 0.04 -0.04 -0.03 -0.04 1.46 1.39 3kqhA1 LYS 224 HD2 -0.04 -0.11 -0.17 -0.04 1.69 1.34 3kqhA1 LYS 224 HD3 -0.13 0.32 0.02 -0.04 1.68 1.84 3kqhA1 LYS 224 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 3kqhA1 LYS 224 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 3kqhA1 VAL 225 H 0.11 0.87 0.44 -0.55 8.24 9.10 3kqhA1 VAL 225 HA -0.02 0.31 1.24 -0.75 4.13 4.90 3kqhA1 VAL 225 HB -0.06 -0.08 0.03 -0.04 2.12 1.97 3kqhA1 VAL 225 HG13 -0.09 -0.02 -0.11 -0.04 0.97 0.71 3kqhA1 VAL 225 HG23 0.09 0.07 -0.27 -0.04 0.95 0.79 3kqhA1 LEU 226 H -0.26 0.58 0.43 -0.55 8.37 8.57 3kqhA1 LEU 226 HA -0.50 0.24 1.00 -0.75 4.35 4.34 3kqhA1 LEU 226 HB2 -2.04 0.04 -0.07 -0.04 1.64 -0.47 3kqhA1 LEU 226 HB3 -0.63 -0.04 0.17 -0.04 1.64 1.10 3kqhA1 LEU 226 HG -0.49 -0.06 -0.32 -0.04 1.64 0.72 3kqhA1 LEU 226 HD13 -0.43 0.04 -0.12 -0.04 0.93 0.38 3kqhA1 LEU 226 HD23 -0.46 -0.01 -0.13 -0.04 0.89 0.24 3kqhA1 VAL 227 H -0.41 0.79 0.38 -0.55 8.24 8.45 3kqhA1 VAL 227 HA -0.25 0.18 1.10 -0.75 4.13 4.41 3kqhA1 VAL 227 HB -0.50 -0.05 0.22 -0.04 2.12 1.74 3kqhA1 VAL 227 HG13 -0.08 0.00 -0.03 -0.04 0.97 0.83 3kqhA1 VAL 227 HG23 -0.49 0.04 -0.15 -0.04 0.95 0.31 3kqhA1 LEU 228 H -0.29 0.79 0.41 -0.55 8.37 8.73 3kqhA1 LEU 228 HA -0.37 0.52 0.96 -0.75 4.35 4.71 3kqhA1 LEU 228 HB2 -0.67 -0.02 0.15 -0.04 1.64 1.06 3kqhA1 LEU 228 HB3 -1.42 -0.14 -0.13 -0.04 1.64 -0.09 3kqhA1 LEU 228 HG -0.52 0.02 -0.22 -0.04 1.64 0.87 3kqhA1 LEU 228 HD13 -0.86 -0.01 -0.17 -0.04 0.93 -0.15 3kqhA1 LEU 228 HD23 -0.47 0.03 -0.26 -0.04 0.89 0.15 3kqhA1 ASN 229 H -0.28 0.47 0.40 -0.55 8.53 8.57 3kqhA1 ASN 229 HA 0.05 0.25 0.79 -0.75 4.76 5.10 3kqhA1 ASN 229 HB2 0.19 0.13 -0.30 -0.04 2.88 2.86 3kqhA1 ASN 229 HB3 0.11 -0.03 -0.02 -0.04 2.79 2.81 3kqhA1 ASN 229 HD21 0.29 -0.05 -0.07 -0.04 7.03 7.16 3kqhA1 ASN 229 HD22 0.27 0.11 -0.12 -0.04 7.74 7.97 3kqhA1 PRO 230 HA 0.26 -0.07 0.53 -0.51 4.44 4.64 3kqhA1 PRO 230 HB2 0.03 -0.01 0.04 -0.04 2.28 2.30 3kqhA1 PRO 230 HB3 0.05 0.02 0.13 -0.04 2.02 2.18 3kqhA1 PRO 230 HG2 0.07 -0.04 0.12 -0.04 2.03 2.13 3kqhA1 PRO 230 HG3 0.02 0.11 0.12 -0.04 2.03 2.25 3kqhA1 PRO 230 HD2 0.16 0.11 0.17 -0.04 3.68 4.08 3kqhA1 PRO 230 HD3 0.41 0.36 0.13 -0.04 3.65 4.51 3kqhA1 SER 231 H 0.06 0.14 -0.15 -0.55 8.46 7.96 3kqhA1 SER 231 HA 0.01 0.15 0.70 -0.75 4.49 4.59 3kqhA1 SER 231 HB2 0.01 0.12 0.08 -0.04 3.95 4.11 3kqhA1 SER 231 HB3 -0.02 0.04 0.08 -0.04 3.93 3.99 3kqhA1 VAL 232 H -0.01 0.19 0.24 -0.55 8.24 8.11 3kqhA1 VAL 232 HA -0.01 0.16 0.57 -0.75 4.13 4.09 3kqhA1 VAL 232 HB -0.02 0.01 0.19 -0.04 2.12 2.26 3kqhA1 VAL 232 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.91 3kqhA1 VAL 232 HG23 -0.01 0.02 0.12 -0.04 0.95 1.04 3kqhA1 ALA 233 H -0.03 0.08 0.05 -0.55 8.40 7.95 3kqhA1 ALA 233 HA -0.06 0.16 0.36 -0.75 4.34 4.05 3kqhA1 ALA 233 HB3 -0.04 0.03 0.05 -0.04 1.41 1.42 3kqhA1 ALA 234 H -0.11 -0.04 -0.41 -0.55 8.40 7.29 3kqhA1 ALA 234 HA -0.45 0.14 0.40 -0.75 4.34 3.68 3kqhA1 ALA 234 HB3 -0.22 0.03 -0.01 -0.04 1.41 1.17 3kqhA1 THR 235 H -0.11 0.30 -0.30 -0.55 8.28 7.62 3kqhA1 THR 235 HA 0.10 0.09 0.30 -0.75 4.39 4.12 3kqhA1 THR 235 HB -0.00 0.03 0.13 -0.04 4.32 4.44 3kqhA1 THR 235 HG23 0.11 -0.00 -0.30 -0.04 1.22 0.99 3kqhA1 LEU 236 H -0.09 0.51 -0.18 -0.55 8.37 8.05 3kqhA1 LEU 236 HA -0.02 0.09 0.40 -0.75 4.35 4.06 3kqhA1 LEU 236 HB2 -0.06 0.01 0.08 -0.04 1.64 1.63 3kqhA1 LEU 236 HB3 -0.03 0.01 0.00 -0.04 1.64 1.58 3kqhA1 LEU 236 HG -0.02 0.02 0.00 -0.04 1.64 1.61 3kqhA1 LEU 236 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 3kqhA1 LEU 236 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 3kqhA1 GLY 237 H -0.25 0.29 -0.48 -0.55 8.43 7.44 3kqhA1 GLY 237 HA2 -0.11 0.00 0.40 -0.51 4.01 3.80 3kqhA1 GLY 237 HA3 -0.27 0.04 0.32 -0.51 4.01 3.58 3kqhA1 PHE 238 H -0.42 0.50 -0.17 -0.55 8.34 7.69 3kqhA1 PHE 238 HA -0.15 0.00 0.40 -0.75 4.62 4.11 3kqhA1 PHE 238 HB2 -0.83 0.11 0.05 -0.04 3.15 2.45 3kqhA1 PHE 238 HB3 -0.99 0.05 0.04 -0.04 3.06 2.12 3kqhA1 PHE 238 HD2 -0.11 -0.01 -0.09 -0.04 7.28 7.03 3kqhA1 PHE 238 HE2 -0.03 -0.05 -0.14 -0.04 7.38 7.12 3kqhA1 PHE 238 HZ -0.01 -0.09 -0.10 -0.04 7.32 7.08 3kqhA1 GLY 239 H -0.07 0.26 -0.53 -0.55 8.43 7.54 3kqhA1 GLY 239 HA2 0.01 0.10 0.38 -0.51 4.01 3.98 3kqhA1 GLY 239 HA3 0.01 0.08 0.26 -0.51 4.01 3.85 3kqhA1 ALA 240 H 0.01 0.30 -0.11 -0.55 8.40 8.05 3kqhA1 ALA 240 HA 0.02 0.06 0.42 -0.75 4.34 4.09 3kqhA1 ALA 240 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 3kqhA1 TYR 241 H 0.16 0.35 -0.20 -0.55 8.29 8.05 3kqhA1 TYR 241 HA 0.01 0.04 0.42 -0.75 4.56 4.29 3kqhA1 TYR 241 HB2 0.03 -0.01 0.05 -0.04 3.06 3.09 3kqhA1 TYR 241 HB3 0.06 0.07 0.07 -0.04 2.98 3.14 3kqhA1 TYR 241 HD2 0.05 0.04 -0.16 -0.04 7.15 7.04 3kqhA1 TYR 241 HE2 0.06 -0.01 -0.10 -0.04 6.85 6.76 3kqhA1 MET 242 H 0.14 0.55 -0.17 -0.55 8.47 8.45 3kqhA1 MET 242 HA 0.15 -0.01 0.39 -0.75 4.52 4.30 3kqhA1 MET 242 HB2 0.11 0.14 0.20 -0.04 2.15 2.56 3kqhA1 MET 242 HB3 0.15 0.12 0.03 -0.04 2.03 2.29 3kqhA1 MET 242 HG2 0.09 0.09 0.11 -0.04 2.63 2.88 3kqhA1 MET 242 HG3 0.38 -0.03 0.01 -0.04 2.56 2.87 3kqhA1 MET 242 HE3 0.07 0.00 -0.03 -0.04 2.10 2.10 3kqhA1 SER 243 H 0.02 0.36 -0.32 -0.55 8.46 7.97 3kqhA1 SER 243 HA 0.02 -0.07 0.19 -0.75 4.49 3.87 3kqhA1 SER 243 HB2 -0.01 0.07 0.15 -0.04 3.95 4.12 3kqhA1 SER 243 HB3 0.00 -0.05 -0.04 -0.04 3.93 3.80 3kqhA1 LYS 244 H -0.07 0.37 -0.02 -0.55 8.42 8.14 3kqhA1 LYS 244 HA -0.08 0.04 0.37 -0.75 4.32 3.90 3kqhA1 LYS 244 HB2 -0.13 0.06 0.07 -0.04 1.87 1.82 3kqhA1 LYS 244 HB3 -0.09 -0.03 0.07 -0.04 1.79 1.70 3kqhA1 LYS 244 HG2 -0.04 0.01 0.09 -0.04 1.46 1.48 3kqhA1 LYS 244 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.40 3kqhA1 LYS 244 HD2 -0.04 0.03 0.03 -0.04 1.69 1.66 3kqhA1 LYS 244 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 3kqhA1 LYS 244 HE2 -0.03 0.01 0.01 -0.04 2.99 2.93 3kqhA1 LYS 244 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.91 3kqhA1 ALA 245 H -0.30 0.36 -0.49 -0.55 8.40 7.42 3kqhA1 ALA 245 HA -0.36 0.12 0.77 -0.75 4.34 4.11 3kqhA1 ALA 245 HB3 -0.86 -0.04 0.02 -0.04 1.41 0.49 3kqhA1 HIS 246 H -0.05 0.61 0.05 -0.55 8.41 8.47 3kqhA1 HIS 246 HA -0.04 0.17 0.86 -0.75 4.63 4.87 3kqhA1 HIS 246 HB2 0.00 0.08 0.07 -0.04 3.26 3.37 3kqhA1 HIS 246 HB3 0.00 -0.00 0.13 -0.04 3.20 3.28 3kqhA1 HIS 246 HD2 0.01 -0.03 -0.12 -0.04 6.97 6.78 3kqhA1 HIS 246 HE1 0.02 -0.05 -0.06 -0.04 7.75 7.61 3kqhA1 GLY 247 H -0.03 0.38 0.02 -0.55 8.43 8.25 3kqhA1 GLY 247 HA2 -0.00 0.06 0.37 -0.51 4.01 3.93 3kqhA1 GLY 247 HA3 0.01 -0.04 0.35 -0.51 4.01 3.82 3kqhA1 ILE 248 H 0.05 0.24 -0.19 -0.55 8.25 7.80 3kqhA1 ILE 248 HA 0.04 0.06 0.63 -0.75 4.18 4.16 3kqhA1 ILE 248 HB 0.06 -0.06 -0.11 -0.04 1.89 1.74 3kqhA1 ILE 248 HG12 0.11 0.07 -0.35 -0.04 1.49 1.28 3kqhA1 ILE 248 HG13 0.09 -0.08 -0.04 -0.04 1.21 1.14 3kqhA1 ILE 248 HG23 0.04 0.06 -0.13 -0.04 0.93 0.85 3kqhA1 ILE 248 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.80 3kqhA1 ASP 249 H 0.04 0.15 0.03 -0.55 8.40 8.08 3kqhA1 ASP 249 HA 0.06 0.10 0.53 -0.75 4.63 4.56 3kqhA1 ASP 249 HB2 0.04 -0.02 0.17 -0.04 2.71 2.86 3kqhA1 ASP 249 HB3 0.05 0.06 -0.01 -0.04 2.70 2.75 3kqhA1 PRO 250 HA 0.11 0.10 0.51 -0.51 4.44 4.66 3kqhA1 PRO 250 HB2 0.37 0.02 -0.11 -0.04 2.28 2.52 3kqhA1 PRO 250 HB3 0.27 0.01 -0.01 -0.04 2.02 2.24 3kqhA1 PRO 250 HG2 0.19 -0.07 -0.05 -0.04 2.03 2.06 3kqhA1 PRO 250 HG3 0.22 0.03 0.02 -0.04 2.03 2.26 3kqhA1 PRO 250 HD2 0.09 0.03 0.29 -0.04 3.68 4.06 3kqhA1 PRO 250 HD3 0.13 0.41 0.32 -0.04 3.65 4.47 3kqhA1 ASN 251 H 0.11 0.72 0.45 -0.55 8.53 9.26 3kqhA1 ASN 251 HA 0.08 0.13 0.71 -0.75 4.76 4.93 3kqhA1 ASN 251 HB2 0.10 -0.04 0.21 -0.04 2.88 3.11 3kqhA1 ASN 251 HB3 0.08 0.03 0.13 -0.04 2.79 3.00 3kqhA1 ASN 251 HD21 0.06 0.23 -0.07 -0.04 7.03 7.21 3kqhA1 ASN 251 HD22 0.10 0.06 -0.20 -0.04 7.74 7.65 3kqhA1 ILE 252 H 0.08 0.55 0.39 -0.55 8.25 8.72 3kqhA1 ILE 252 HA 0.13 0.31 1.07 -0.75 4.18 4.93 3kqhA1 ILE 252 HB 0.06 -0.09 0.10 -0.04 1.89 1.92 3kqhA1 ILE 252 HG12 0.09 0.16 -0.13 -0.04 1.49 1.57 3kqhA1 ILE 252 HG13 0.06 -0.06 -0.05 -0.04 1.21 1.12 3kqhA1 ILE 252 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 3kqhA1 ILE 252 HD13 0.15 0.05 -0.24 -0.04 0.88 0.80 3kqhA1 ARG 253 H 0.08 0.72 0.36 -0.55 8.46 9.07 3kqhA1 ARG 253 HA 0.05 0.16 1.03 -0.75 4.34 4.83 3kqhA1 ARG 253 HB2 0.06 -0.06 0.10 -0.04 1.90 1.95 3kqhA1 ARG 253 HB3 0.06 0.02 -0.04 -0.04 1.80 1.80 3kqhA1 ARG 253 HG2 0.07 0.06 -0.24 -0.04 1.67 1.51 3kqhA1 ARG 253 HG3 0.08 0.00 -0.39 -0.04 1.67 1.32 3kqhA1 ARG 253 HD2 0.11 0.02 -0.15 -0.04 3.22 3.16 3kqhA1 ARG 253 HD3 0.10 -0.02 -0.16 -0.04 3.22 3.11 3kqhA1 THR 254 H 0.04 0.57 0.15 -0.55 8.28 8.49 3kqhA1 THR 254 HA 0.03 -0.03 0.74 -0.75 4.39 4.37 3kqhA1 THR 254 HB 0.01 -0.17 0.17 -0.04 4.32 4.29 3kqhA1 THR 254 HG23 0.02 0.02 -0.22 -0.04 1.22 1.00 3kqhA1 GLY 255 H 0.01 0.02 0.12 -0.55 8.43 8.03 3kqhA1 GLY 255 HA2 0.02 0.15 0.32 -0.51 4.01 4.00 3kqhA1 GLY 255 HA3 -0.00 -0.01 0.30 -0.51 4.01 3.79 3kqhA1 VAL 256 H 0.01 -0.11 -0.17 -0.55 8.24 7.41 3kqhA1 VAL 256 HA 0.02 0.15 0.50 -0.75 4.13 4.04 3kqhA1 VAL 256 HB 0.01 0.08 -0.03 -0.04 2.12 2.14 3kqhA1 VAL 256 HG13 0.01 -0.00 0.01 -0.04 0.97 0.94 3kqhA1 VAL 256 HG23 0.01 -0.12 0.07 -0.04 0.95 0.87 3kqhA1 ARG 257 H 0.02 -0.04 -0.03 -0.55 8.46 7.86 3kqhA1 ARG 257 HA 0.02 0.27 0.98 -0.75 4.34 4.86 3kqhA1 ARG 257 HB2 0.02 -0.05 -0.07 -0.04 1.90 1.75 3kqhA1 ARG 257 HB3 0.02 -0.07 -0.02 -0.04 1.80 1.69 3kqhA1 ARG 257 HG2 0.02 0.12 -0.18 -0.04 1.67 1.60 3kqhA1 ARG 257 HG3 0.02 0.03 0.02 -0.04 1.67 1.70 3kqhA1 ARG 257 HD2 0.02 -0.02 -0.12 -0.04 3.22 3.06 3kqhA1 ARG 257 HD3 0.02 0.04 -0.06 -0.04 3.22 3.17 3kqhA1 THR 258 H 0.03 0.26 0.20 -0.55 8.28 8.22 3kqhA1 THR 258 HA 0.04 0.25 1.05 -0.75 4.39 4.97 3kqhA1 THR 258 HB 0.03 -0.02 0.09 -0.04 4.32 4.38 3kqhA1 THR 258 HG23 0.04 0.00 -0.05 -0.04 1.22 1.17 3kqhA1 ILE 259 H 0.05 0.85 0.36 -0.55 8.25 8.96 3kqhA1 ILE 259 HA 0.03 0.12 0.85 -0.75 4.18 4.43 3kqhA1 ILE 259 HB 0.05 -0.06 0.13 -0.04 1.89 1.96 3kqhA1 ILE 259 HG12 0.03 0.09 -0.01 -0.04 1.49 1.56 3kqhA1 ILE 259 HG13 0.03 -0.13 -0.70 -0.04 1.21 0.38 3kqhA1 ILE 259 HG23 0.04 0.01 -0.15 -0.04 0.93 0.78 3kqhA1 ILE 259 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.78 3kqhA1 THR 260 H 0.03 0.22 0.16 -0.55 8.28 8.14 3kqhA1 THR 260 HA 0.05 0.13 1.00 -0.75 4.39 4.82 3kqhA1 THR 260 HB 0.03 0.03 0.08 -0.04 4.32 4.42 3kqhA1 THR 260 HG23 0.03 -0.01 0.02 -0.04 1.22 1.22 3kqhA1 THR 261 H 0.04 0.04 0.22 -0.55 8.28 8.04 3kqhA1 THR 261 HA 0.03 0.22 0.89 -0.75 4.39 4.78 3kqhA1 THR 261 HB 0.04 0.01 0.14 -0.04 4.32 4.47 3kqhA1 THR 261 HG23 0.04 -0.01 -0.34 -0.04 1.22 0.87 3kqhA1 GLY 262 H 0.03 -0.04 0.15 -0.55 8.43 8.02 3kqhA1 GLY 262 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 3kqhA1 GLY 262 HA3 0.01 0.10 0.44 -0.51 4.01 4.06 3kqhA1 ALA 263 H 0.04 -0.13 -0.70 -0.55 8.40 7.06 3kqhA1 ALA 263 HA 0.03 0.12 0.36 -0.75 4.34 4.10 3kqhA1 ALA 263 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 3kqhA1 PRO 264 HA 0.04 0.11 0.50 -0.51 4.44 4.57 3kqhA1 PRO 264 HB2 0.05 0.19 0.15 -0.04 2.28 2.62 3kqhA1 PRO 264 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 3kqhA1 PRO 264 HG2 0.04 -0.01 0.01 -0.04 2.03 2.03 3kqhA1 PRO 264 HG3 0.03 0.09 0.07 -0.04 2.03 2.17 3kqhA1 PRO 264 HD2 0.04 0.05 0.18 -0.04 3.68 3.91 3kqhA1 PRO 264 HD3 0.03 0.16 0.19 -0.04 3.65 3.98 3kqhA1 ILE 265 H 0.05 0.07 -0.34 -0.55 8.25 7.49 3kqhA1 ILE 265 HA -0.01 0.31 1.12 -0.75 4.18 4.85 3kqhA1 ILE 265 HB 0.05 -0.04 0.00 -0.04 1.89 1.86 3kqhA1 ILE 265 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.35 3kqhA1 ILE 265 HG13 0.03 -0.04 -0.24 -0.04 1.21 0.91 3kqhA1 ILE 265 HG23 -0.23 -0.02 -0.23 -0.04 0.93 0.41 3kqhA1 ILE 265 HD13 0.01 0.02 -0.23 -0.04 0.88 0.63 3kqhA1 THR 266 H -0.14 0.66 0.35 -0.55 8.28 8.61 3kqhA1 THR 266 HA 0.05 0.15 1.12 -0.75 4.39 4.95 3kqhA1 THR 266 HB -0.02 -0.03 0.10 -0.04 4.32 4.34 3kqhA1 THR 266 HG23 0.07 -0.03 -0.26 -0.04 1.22 0.96 3kqhA1 TYR 267 H 0.17 1.06 0.40 -0.55 8.29 9.37 3kqhA1 TYR 267 HA -0.03 0.23 1.12 -0.75 4.56 5.13 3kqhA1 TYR 267 HB2 0.08 0.04 0.15 -0.04 3.06 3.28 3kqhA1 TYR 267 HB3 0.11 -0.08 0.07 -0.04 2.98 3.04 3kqhA1 TYR 267 HD2 0.08 -0.01 -0.07 -0.04 7.15 7.11 3kqhA1 TYR 267 HE2 -0.16 0.07 -0.01 -0.04 6.85 6.71 3kqhA1 SER 268 H -0.00 0.73 0.42 -0.55 8.46 9.07 3kqhA1 SER 268 HA 0.04 0.22 0.81 -0.75 4.49 4.81 3kqhA1 SER 268 HB2 0.03 0.03 -0.05 -0.04 3.95 3.92 3kqhA1 SER 268 HB3 -0.06 -0.00 -0.17 -0.04 3.93 3.66 3kqhA1 THR 269 H 0.01 0.27 0.29 -0.55 8.28 8.30 3kqhA1 THR 269 HA -0.08 0.46 0.79 -0.75 4.39 4.81 3kqhA1 THR 269 HB 0.03 -0.04 0.15 -0.04 4.32 4.42 3kqhA1 THR 269 HG23 0.01 0.07 -0.01 -0.04 1.22 1.24 3kqhA1 TYR 270 H 0.10 0.21 0.04 -0.55 8.29 8.10 3kqhA1 TYR 270 HA 0.02 0.20 0.43 -0.75 4.56 4.45 3kqhA1 TYR 270 HB2 -0.04 -0.13 -0.04 -0.04 3.06 2.82 3kqhA1 TYR 270 HB3 -0.02 0.14 -0.04 -0.04 2.98 3.01 3kqhA1 TYR 270 HD2 -0.07 -0.07 -0.19 -0.04 7.15 6.78 3kqhA1 TYR 270 HE2 -0.09 0.07 -0.12 -0.04 6.85 6.66 3kqhA1 GLY 271 H 0.10 0.06 -0.08 -0.55 8.43 7.97 3kqhA1 GLY 271 HA2 0.08 0.11 0.30 -0.51 4.01 3.98 3kqhA1 GLY 271 HA3 0.04 0.03 0.27 -0.51 4.01 3.84 3kqhA1 LYS 272 H 0.05 -0.01 -0.25 -0.55 8.42 7.66 3kqhA1 LYS 272 HA 0.06 0.11 0.25 -0.75 4.32 3.98 3kqhA1 LYS 272 HB2 0.04 -0.24 -0.09 -0.04 1.87 1.54 3kqhA1 LYS 272 HB3 0.05 0.08 -0.07 -0.04 1.79 1.81 3kqhA1 LYS 272 HG2 0.05 -0.10 -0.68 -0.04 1.46 0.69 3kqhA1 LYS 272 HG3 0.06 0.10 -0.36 -0.04 1.46 1.22 3kqhA1 LYS 272 HD2 0.05 0.00 -0.10 -0.04 1.69 1.60 3kqhA1 LYS 272 HD3 0.04 -0.09 -0.42 -0.04 1.68 1.16 3kqhA1 LYS 272 HE2 0.04 0.16 -0.20 -0.04 2.99 2.96 3kqhA1 LYS 272 HE3 0.05 0.00 -0.15 -0.04 2.99 2.84 3kqhA1 PHE 273 H 0.17 0.25 -0.54 -0.55 8.34 7.67 3kqhA1 PHE 273 HA -0.03 0.09 0.28 -0.75 4.62 4.21 3kqhA1 PHE 273 HB2 -0.10 0.03 -0.02 -0.04 3.15 3.02 3kqhA1 PHE 273 HB3 -0.05 0.07 0.14 -0.04 3.06 3.18 3kqhA1 PHE 273 HD2 -0.03 -0.00 -0.12 -0.04 7.28 7.08 3kqhA1 PHE 273 HE2 -0.02 0.05 -0.26 -0.04 7.38 7.12 3kqhA1 PHE 273 HZ -0.02 -0.01 -0.25 -0.04 7.32 7.00 3kqhA1 LEU 274 H 0.00 0.56 -0.14 -0.55 8.37 8.25 3kqhA1 LEU 274 HA -0.45 0.04 0.34 -0.75 4.35 3.52 3kqhA1 LEU 274 HB2 -0.57 0.07 0.10 -0.04 1.64 1.20 3kqhA1 LEU 274 HB3 -1.26 -0.01 -0.09 -0.04 1.64 0.24 3kqhA1 LEU 274 HG -0.04 0.10 -0.02 -0.04 1.64 1.63 3kqhA1 LEU 274 HD13 -0.47 -0.05 -0.13 -0.04 0.93 0.25 3kqhA1 LEU 274 HD23 -0.26 0.01 -0.18 -0.04 0.89 0.42 3kqhA1 ALA 275 H 0.02 0.46 -0.15 -0.55 8.40 8.18 3kqhA1 ALA 275 HA 0.20 0.07 0.36 -0.75 4.34 4.22 3kqhA1 ALA 275 HB3 0.14 -0.01 0.02 -0.04 1.41 1.52 3kqhA1 ASP 276 H -0.08 0.28 -0.64 -0.55 8.40 7.42 3kqhA1 ASP 276 HA -0.01 0.07 0.55 -0.75 4.63 4.49 3kqhA1 ASP 276 HB2 -0.07 0.10 0.08 -0.04 2.71 2.78 3kqhA1 ASP 276 HB3 -0.02 -0.03 0.10 -0.04 2.70 2.71 3kqhA1 GLY 277 H -0.13 0.46 -0.62 -0.55 8.43 7.60 3kqhA1 GLY 277 HA2 -0.10 0.01 0.24 -0.51 4.01 3.65 3kqhA1 GLY 277 HA3 -0.08 0.08 0.46 -0.51 4.01 3.95 3kqhA1 GLY 278 H -0.52 0.35 -0.22 -0.55 8.43 7.49 3kqhA1 GLY 278 HA2 -1.45 -0.08 0.10 -0.51 4.01 2.08 3kqhA1 GLY 278 HA3 -0.36 0.10 0.65 -0.51 4.01 3.89 3kqhA1 CYS 279 H -0.02 0.10 0.03 -0.55 8.50 8.07 3kqhA1 CYS 279 HA 0.25 -0.01 0.43 -0.75 4.58 4.49 3kqhA1 CYS 279 HB2 0.06 0.01 0.00 -0.04 2.97 3.00 3kqhA1 CYS 279 HB3 0.10 0.11 -0.11 -0.04 2.97 3.03 3kqhA1 SER 280 H 0.17 0.04 0.11 -0.55 8.46 8.23 3kqhA1 SER 280 HA 0.01 0.11 0.40 -0.75 4.49 4.26 3kqhA1 SER 280 HB2 0.01 -0.07 -0.10 -0.04 3.95 3.74 3kqhA1 SER 280 HB3 0.00 0.04 -0.05 -0.04 3.93 3.88 3kqhA1 GLY 281 H -0.01 0.10 0.08 -0.55 8.43 8.06 3kqhA1 GLY 281 HA2 -0.01 0.07 0.45 -0.51 4.01 4.01 3kqhA1 GLY 281 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.82 3kqhA1 GLY 282 H -0.01 0.71 0.47 -0.55 8.43 9.06 3kqhA1 GLY 282 HA2 -0.02 0.10 0.43 -0.51 4.01 4.01 3kqhA1 GLY 282 HA3 -0.03 -0.04 0.43 -0.51 4.01 3.86 3kqhA1 ALA 283 H -0.04 0.10 0.02 -0.55 8.40 7.94 3kqhA1 ALA 283 HA -0.25 0.25 0.90 -0.75 4.34 4.48 3kqhA1 ALA 283 HB3 -0.35 -0.03 -0.12 -0.04 1.41 0.87 3kqhA1 TYR 284 H 0.03 0.12 0.08 -0.55 8.29 7.97 3kqhA1 TYR 284 HA -0.01 0.20 0.80 -0.75 4.56 4.79 3kqhA1 TYR 284 HB2 -0.04 -0.07 -0.18 -0.04 3.06 2.74 3kqhA1 TYR 284 HB3 -0.06 0.12 -0.16 -0.04 2.98 2.85 3kqhA1 TYR 284 HD2 -0.01 -0.01 -0.30 -0.04 7.15 6.79 3kqhA1 TYR 284 HE2 0.01 0.01 -0.15 -0.04 6.85 6.68 3kqhA1 ASP 285 H 0.07 0.43 0.30 -0.55 8.40 8.65 3kqhA1 ASP 285 HA -0.00 0.18 0.76 -0.75 4.63 4.81 3kqhA1 ASP 285 HB2 -0.11 0.02 0.12 -0.04 2.71 2.70 3kqhA1 ASP 285 HB3 -0.11 0.04 0.13 -0.04 2.70 2.73 3kqhA1 ILE 286 H -0.05 0.47 0.24 -0.55 8.25 8.36 3kqhA1 ILE 286 HA -0.20 0.36 1.04 -0.75 4.18 4.63 3kqhA1 ILE 286 HB -0.35 -0.03 0.05 -0.04 1.89 1.51 3kqhA1 ILE 286 HG12 -0.54 0.09 -0.17 -0.04 1.49 0.83 3kqhA1 ILE 286 HG13 -0.49 -0.16 -0.50 -0.04 1.21 0.03 3kqhA1 ILE 286 HG23 -0.57 -0.01 -0.25 -0.04 0.93 0.07 3kqhA1 ILE 286 HD13 -1.11 0.01 -0.15 -0.04 0.88 -0.41 3kqhA1 ILE 287 H -0.13 0.62 0.33 -0.55 8.25 8.52 3kqhA1 ILE 287 HA -0.23 0.18 1.10 -0.75 4.18 4.48 3kqhA1 ILE 287 HB -0.08 -0.02 0.15 -0.04 1.89 1.90 3kqhA1 ILE 287 HG12 -0.17 0.02 -0.12 -0.04 1.49 1.18 3kqhA1 ILE 287 HG13 -0.03 -0.02 -0.33 -0.04 1.21 0.79 3kqhA1 ILE 287 HG23 -0.26 -0.02 -0.20 -0.04 0.93 0.41 3kqhA1 ILE 287 HD13 0.03 -0.00 -0.08 -0.04 0.88 0.78 3kqhA1 ILE 288 H -0.22 0.97 0.44 -0.55 8.25 8.90 3kqhA1 ILE 288 HA -0.10 0.12 1.03 -0.75 4.18 4.47 3kqhA1 ILE 288 HB -0.14 -0.02 0.26 -0.04 1.89 1.94 3kqhA1 ILE 288 HG12 -0.04 0.00 -0.12 -0.04 1.49 1.29 3kqhA1 ILE 288 HG13 -0.11 0.01 -0.17 -0.04 1.21 0.90 3kqhA1 ILE 288 HG23 -0.04 -0.00 -0.13 -0.04 0.93 0.72 3kqhA1 ILE 288 HD13 0.08 0.02 -0.13 -0.04 0.88 0.81 3kqhA1 CYS 289 H -0.06 0.96 0.42 -0.55 8.50 9.27 3kqhA1 CYS 289 HA -0.04 0.06 0.86 -0.75 4.58 4.71 3kqhA1 CYS 289 HB2 0.01 0.05 0.28 -0.04 2.97 3.27 3kqhA1 CYS 289 HB3 0.14 -0.03 0.09 -0.04 2.97 3.13 3kqhA1 ASP 290 H -0.02 0.55 0.25 -0.55 8.40 8.63 3kqhA1 ASP 290 HA 0.06 0.09 0.61 -0.75 4.63 4.63 3kqhA1 ASP 290 HB2 -0.01 0.10 0.07 -0.04 2.71 2.83 3kqhA1 ASP 290 HB3 0.08 -0.06 0.10 -0.04 2.70 2.78 3kqhA1 GLU 291 H 0.12 0.17 0.23 -0.55 8.60 8.57 3kqhA1 GLU 291 HA 0.22 -0.06 0.46 -0.75 4.29 4.15 3kqhA1 GLU 291 HB2 0.05 0.15 0.16 -0.04 2.09 2.42 3kqhA1 GLU 291 HB3 -0.08 -0.09 0.26 -0.04 1.99 2.04 3kqhA1 GLU 291 HG2 0.14 0.00 -0.21 -0.04 2.34 2.23 3kqhA1 GLU 291 HG3 0.11 -0.07 0.01 -0.04 2.34 2.34 3kqhA1 CYS 292 H 0.10 0.56 -0.20 -0.55 8.50 8.41 3kqhA1 CYS 292 HA -0.02 0.05 0.22 -0.75 4.58 4.08 3kqhA1 CYS 292 HB2 0.04 0.01 0.07 -0.04 2.97 3.04 3kqhA1 CYS 292 HB3 0.06 0.27 0.05 -0.04 2.97 3.31 3kqhA1 HIS 293 H -0.04 -0.12 -0.95 -0.55 8.41 6.75 3kqhA1 HIS 293 HA 0.04 0.23 0.57 -0.75 4.63 4.71 3kqhA1 HIS 293 HB2 0.01 0.03 0.04 -0.04 3.26 3.30 3kqhA1 HIS 293 HB3 0.01 0.01 -0.10 -0.04 3.20 3.08 3kqhA1 HIS 293 HD2 -0.00 -0.08 -0.19 -0.04 6.97 6.66 3kqhA1 HIS 293 HE1 0.03 -0.03 0.07 -0.04 7.75 7.77 3kqhA1 SER 294 H -0.50 0.65 0.01 -0.55 8.46 8.07 3kqhA1 SER 294 HA -0.25 -0.07 0.44 -0.75 4.49 3.86 3kqhA1 SER 294 HB2 -0.25 -0.02 0.10 -0.04 3.95 3.74 3kqhA1 SER 294 HB3 -0.20 -0.16 0.10 -0.04 3.93 3.64 3kqhA1 THR 295 H -0.11 0.08 0.16 -0.55 8.28 7.85 3kqhA1 THR 295 HA -0.39 0.33 0.79 -0.75 4.39 4.38 3kqhA1 THR 295 HB -0.24 -0.05 0.14 -0.04 4.32 4.13 3kqhA1 THR 295 HG23 0.08 0.09 -0.16 -0.04 1.22 1.19 3kqhA1 ASP 296 H -0.21 0.08 -0.29 -0.55 8.40 7.43 3kqhA1 ASP 296 HA -0.16 0.14 0.62 -0.75 4.63 4.48 3kqhA1 ASP 296 HB2 -0.13 0.01 0.11 -0.04 2.71 2.66 3kqhA1 ASP 296 HB3 -0.11 0.06 0.09 -0.04 2.70 2.70 3kqhA1 SER 297 H -0.17 0.16 0.15 -0.55 8.46 8.06 3kqhA1 SER 297 HA -0.25 0.14 0.26 -0.75 4.49 3.89 3kqhA1 SER 297 HB2 -0.15 0.06 -0.14 -0.04 3.95 3.67 3kqhA1 SER 297 HB3 -0.17 0.03 0.11 -0.04 3.93 3.86 3kqhA1 THR 298 H -0.14 0.05 -0.20 -0.55 8.28 7.44 3kqhA1 THR 298 HA -0.07 0.16 0.35 -0.75 4.39 4.08 3kqhA1 THR 298 HB -0.08 -0.04 0.04 -0.04 4.32 4.20 3kqhA1 THR 298 HG23 0.03 0.01 -0.13 -0.04 1.22 1.08 3kqhA1 THR 299 H -0.25 0.10 -0.24 -0.55 8.28 7.34 3kqhA1 THR 299 HA -0.87 0.04 0.44 -0.75 4.39 3.23 3kqhA1 THR 299 HB -0.35 0.12 0.02 -0.04 4.32 4.07 3kqhA1 THR 299 HG23 -0.70 0.04 -0.09 -0.04 1.22 0.44 3kqhA1 ILE 300 H -0.37 0.38 -0.16 -0.55 8.25 7.55 3kqhA1 ILE 300 HA -0.47 0.14 0.33 -0.75 4.18 3.43 3kqhA1 ILE 300 HB -0.48 -0.02 -0.03 -0.04 1.89 1.32 3kqhA1 ILE 300 HG12 -0.85 0.11 -0.06 -0.04 1.49 0.65 3kqhA1 ILE 300 HG13 -0.52 0.02 -0.05 -0.04 1.21 0.62 3kqhA1 ILE 300 HG23 -0.91 0.00 -0.21 -0.04 0.93 -0.22 3kqhA1 ILE 300 HD13 -1.23 -0.03 -0.23 -0.04 0.88 -0.65 3kqhA1 LEU 301 H -0.25 0.42 -0.26 -0.55 8.37 7.74 3kqhA1 LEU 301 HA -0.17 0.06 0.31 -0.75 4.35 3.80 3kqhA1 LEU 301 HB2 -0.15 0.15 0.10 -0.04 1.64 1.71 3kqhA1 LEU 301 HB3 -0.15 0.04 -0.13 -0.04 1.64 1.37 3kqhA1 LEU 301 HG -0.16 -0.08 -0.03 -0.04 1.64 1.33 3kqhA1 LEU 301 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 3kqhA1 LEU 301 HD23 -0.14 0.01 -0.05 -0.04 0.89 0.67 3kqhA1 GLY 302 H -0.16 0.36 -0.34 -0.55 8.43 7.75 3kqhA1 GLY 302 HA2 0.18 0.05 0.35 -0.51 4.01 4.07 3kqhA1 GLY 302 HA3 0.15 -0.01 0.30 -0.51 4.01 3.94 3kqhA1 ILE 303 H -0.15 0.79 0.00 -0.55 8.25 8.34 3kqhA1 ILE 303 HA 0.08 -0.01 0.40 -0.75 4.18 3.90 3kqhA1 ILE 303 HB 0.16 0.08 0.09 -0.04 1.89 2.18 3kqhA1 ILE 303 HG12 0.08 -0.05 0.01 -0.04 1.49 1.49 3kqhA1 ILE 303 HG13 -0.35 -0.00 0.05 -0.04 1.21 0.87 3kqhA1 ILE 303 HG23 0.06 0.01 -0.11 -0.04 0.93 0.85 3kqhA1 ILE 303 HD13 -0.04 0.00 -0.06 -0.04 0.88 0.75 3kqhA1 GLY 304 H 0.06 0.50 -0.32 -0.55 8.43 8.12 3kqhA1 GLY 304 HA2 0.15 0.00 0.35 -0.51 4.01 4.00 3kqhA1 GLY 304 HA3 0.08 0.14 0.28 -0.51 4.01 4.00 3kqhA1 THR 305 H 0.08 0.39 -0.47 -0.55 8.28 7.73 3kqhA1 THR 305 HA 0.04 0.02 0.45 -0.75 4.39 4.15 3kqhA1 THR 305 HB 0.29 0.10 0.08 -0.04 4.32 4.75 3kqhA1 THR 305 HG23 -0.06 -0.03 -0.06 -0.04 1.22 1.04 3kqhA1 VAL 306 H 0.14 0.43 -0.16 -0.55 8.24 8.10 3kqhA1 VAL 306 HA 0.16 0.00 0.47 -0.75 4.13 4.00 3kqhA1 VAL 306 HB 0.03 0.14 0.17 -0.04 2.12 2.41 3kqhA1 VAL 306 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 3kqhA1 VAL 306 HG23 -0.16 0.04 -0.06 -0.04 0.95 0.73 3kqhA1 LEU 307 H 0.07 0.66 -0.05 -0.55 8.37 8.50 3kqhA1 LEU 307 HA 0.10 -0.01 0.28 -0.75 4.35 3.96 3kqhA1 LEU 307 HB2 0.06 0.07 -0.05 -0.04 1.64 1.69 3kqhA1 LEU 307 HB3 0.05 0.02 0.01 -0.04 1.64 1.69 3kqhA1 LEU 307 HG 0.04 0.17 0.02 -0.04 1.64 1.84 3kqhA1 LEU 307 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.74 3kqhA1 LEU 307 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 3kqhA1 ASP 308 H 0.05 0.14 -0.90 -0.55 8.40 7.14 3kqhA1 ASP 308 HA 0.00 0.19 0.88 -0.75 4.63 4.95 3kqhA1 ASP 308 HB2 0.03 0.04 -0.05 -0.04 2.71 2.68 3kqhA1 ASP 308 HB3 0.02 0.07 0.04 -0.04 2.70 2.79 3kqhA1 GLN 309 H 0.02 0.28 0.01 -0.55 8.47 8.23 3kqhA1 GLN 309 HA -0.04 0.17 0.92 -0.75 4.36 4.66 3kqhA1 GLN 309 HB2 0.06 -0.01 0.11 -0.04 2.15 2.27 3kqhA1 GLN 309 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 3kqhA1 GLN 309 HG2 -0.01 -0.01 -0.10 -0.04 2.40 2.24 3kqhA1 GLN 309 HG3 0.01 0.12 0.03 -0.04 2.39 2.52 3kqhA1 GLN 309 HE21 -0.07 0.13 0.02 -0.04 6.97 7.01 3kqhA1 GLN 309 HE22 -0.03 -0.06 -0.02 -0.04 7.69 7.54 3kqhA1 ALA 310 H -0.01 0.68 0.13 -0.55 8.40 8.66 3kqhA1 ALA 310 HA 0.01 -0.02 0.32 -0.75 4.34 3.89 3kqhA1 ALA 310 HB3 0.08 -0.01 -0.01 -0.04 1.41 1.43 3kqhA1 GLU 311 H -0.80 0.14 -0.18 -0.55 8.60 7.21 3kqhA1 GLU 311 HA -0.62 0.27 0.29 -0.75 4.29 3.47 3kqhA1 GLU 311 HB2 -2.27 0.01 0.00 -0.04 2.09 -0.21 3kqhA1 GLU 311 HB3 -0.64 -0.03 0.00 -0.04 1.99 1.28 3kqhA1 GLU 311 HG2 -0.24 0.01 -0.29 -0.04 2.34 1.77 3kqhA1 GLU 311 HG3 -0.26 0.05 -0.05 -0.04 2.34 2.05 3kqhA1 THR 312 H -0.22 0.11 -0.26 -0.55 8.28 7.36 3kqhA1 THR 312 HA -0.09 0.02 0.36 -0.75 4.39 3.92 3kqhA1 THR 312 HB -0.07 0.11 0.03 -0.04 4.32 4.35 3kqhA1 THR 312 HG23 -0.04 -0.02 -0.00 -0.04 1.22 1.12 3kqhA1 ALA 313 H -0.08 0.57 -0.28 -0.55 8.40 8.07 3kqhA1 ALA 313 HA -0.02 -0.03 0.44 -0.75 4.34 3.98 3kqhA1 ALA 313 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 3kqhA1 GLY 314 H -0.07 0.59 -0.50 -0.55 8.43 7.90 3kqhA1 GLY 314 HA2 -0.02 0.01 0.32 -0.51 4.01 3.81 3kqhA1 GLY 314 HA3 -0.01 0.04 0.79 -0.51 4.01 4.32 3kqhA1 ALA 315 H 0.01 0.14 -0.18 -0.55 8.40 7.82 3kqhA1 ALA 315 HA 0.04 0.13 0.53 -0.75 4.34 4.29 3kqhA1 ALA 315 HB3 0.08 -0.06 -0.16 -0.04 1.41 1.23 3kqhA1 ARG 316 H -0.02 0.64 0.47 -0.55 8.46 8.99 3kqhA1 ARG 316 HA 0.11 0.10 0.75 -0.75 4.34 4.56 3kqhA1 ARG 316 HB2 -0.15 -0.03 0.13 -0.04 1.90 1.80 3kqhA1 ARG 316 HB3 -0.07 0.16 0.01 -0.04 1.80 1.85 3kqhA1 ARG 316 HG2 -0.00 0.01 0.03 -0.04 1.67 1.67 3kqhA1 ARG 316 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 3kqhA1 ARG 316 HD2 0.02 0.15 0.04 -0.04 3.22 3.39 3kqhA1 ARG 316 HD3 0.05 -0.05 -0.05 -0.04 3.22 3.13 3kqhA1 LEU 317 H -0.07 0.36 0.28 -0.55 8.37 8.40 3kqhA1 LEU 317 HA -0.33 0.24 0.80 -0.75 4.35 4.30 3kqhA1 LEU 317 HB2 -0.23 0.18 -0.11 -0.04 1.64 1.44 3kqhA1 LEU 317 HB3 -0.30 -0.07 -0.05 -0.04 1.64 1.18 3kqhA1 LEU 317 HG -0.23 -0.10 -0.47 -0.04 1.64 0.80 3kqhA1 LEU 317 HD13 -0.22 0.05 -0.02 -0.04 0.93 0.70 3kqhA1 LEU 317 HD23 -0.23 -0.01 -0.28 -0.04 0.89 0.33 3kqhA1 VAL 318 H -0.29 0.53 0.41 -0.55 8.24 8.34 3kqhA1 VAL 318 HA -0.10 0.21 1.11 -0.75 4.13 4.59 3kqhA1 VAL 318 HB -0.10 -0.03 0.14 -0.04 2.12 2.10 3kqhA1 VAL 318 HG13 -0.06 0.00 -0.13 -0.04 0.97 0.74 3kqhA1 VAL 318 HG23 0.18 -0.00 -0.17 -0.04 0.95 0.92 3kqhA1 VAL 319 H -0.12 0.66 0.37 -0.55 8.24 8.60 3kqhA1 VAL 319 HA -0.12 0.40 1.09 -0.75 4.13 4.75 3kqhA1 VAL 319 HB -0.06 -0.09 0.10 -0.04 2.12 2.03 3kqhA1 VAL 319 HG13 -0.00 -0.02 -0.28 -0.04 0.97 0.62 3kqhA1 VAL 319 HG23 -0.07 0.02 -0.28 -0.04 0.95 0.57 3kqhA1 LEU 320 H -0.16 0.72 0.29 -0.55 8.37 8.68 3kqhA1 LEU 320 HA -0.02 0.14 0.84 -0.75 4.35 4.56 3kqhA1 LEU 320 HB2 -0.19 -0.04 0.25 -0.04 1.64 1.62 3kqhA1 LEU 320 HB3 -0.01 0.01 0.07 -0.04 1.64 1.67 3kqhA1 LEU 320 HG -0.26 0.07 -0.08 -0.04 1.64 1.33 3kqhA1 LEU 320 HD13 -0.31 0.01 -0.10 -0.04 0.93 0.50 3kqhA1 LEU 320 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.66 3kqhA1 ALA 321 H 0.03 0.43 0.10 -0.55 8.40 8.41 3kqhA1 ALA 321 HA 0.10 0.27 0.92 -0.75 4.34 4.88 3kqhA1 ALA 321 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.38 3kqhA1 THR 322 H 0.13 0.72 0.36 -0.55 8.28 8.94 3kqhA1 THR 322 HA 0.13 -0.11 0.59 -0.75 4.39 4.26 3kqhA1 THR 322 HB 0.18 0.03 -0.28 -0.04 4.32 4.21 3kqhA1 THR 322 HG23 0.09 0.07 -0.28 -0.04 1.22 1.05 3kqhA1 ALA 323 H -0.00 0.03 0.14 -0.55 8.40 8.02 3kqhA1 ALA 323 HA -0.02 0.35 0.71 -0.75 4.34 4.63 3kqhA1 ALA 323 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.37 3kqhA1 THR 324 H -0.16 -0.06 -0.20 -0.55 8.28 7.30 3kqhA1 THR 324 HA -0.14 0.29 0.81 -0.75 4.39 4.59 3kqhA1 THR 324 HB -0.17 -0.01 0.04 -0.04 4.32 4.14 3kqhA1 THR 324 HG23 -0.16 -0.01 -0.21 -0.04 1.22 0.81 3kqhA1 PRO 325 HA -0.12 0.09 0.26 -0.51 4.44 4.17 3kqhA1 PRO 325 HB2 -0.33 0.06 -0.13 -0.04 2.28 1.84 3kqhA1 PRO 325 HB3 -0.66 0.10 0.04 -0.04 2.02 1.46 3kqhA1 PRO 325 HG2 -0.80 0.06 -0.06 -0.04 2.03 1.18 3kqhA1 PRO 325 HG3 -0.83 0.05 -0.08 -0.04 2.03 1.12 3kqhA1 PRO 325 HD2 -0.20 0.12 -0.05 -0.04 3.68 3.51 3kqhA1 PRO 325 HD3 -0.19 0.10 -0.71 -0.04 3.65 2.81 3kqhA1 PRO 326 HA 0.01 -0.07 0.38 -0.51 4.44 4.25 3kqhA1 PRO 326 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.21 3kqhA1 PRO 326 HB3 0.03 0.02 0.02 -0.04 2.02 2.05 3kqhA1 PRO 326 HG2 0.03 0.09 -0.56 -0.04 2.03 1.54 3kqhA1 PRO 326 HG3 0.06 -0.05 -0.15 -0.04 2.03 1.85 3kqhA1 PRO 326 HD2 -0.03 0.09 0.12 -0.04 3.68 3.81 3kqhA1 PRO 326 HD3 0.01 0.10 0.15 -0.04 3.65 3.87 3kqhA1 GLY 327 H -0.00 0.86 0.38 -0.55 8.43 9.12 3kqhA1 GLY 327 HA2 -0.01 -0.04 0.34 -0.51 4.01 3.79 3kqhA1 GLY 327 HA3 -0.02 0.10 0.60 -0.51 4.01 4.17 3kqhA1 SER 328 H -0.04 0.08 0.03 -0.55 8.46 7.99 3kqhA1 SER 328 HA -0.05 0.19 0.55 -0.75 4.49 4.42 3kqhA1 SER 328 HB2 -0.07 -0.14 -0.02 -0.04 3.95 3.68 3kqhA1 SER 328 HB3 -0.07 -0.03 -0.07 -0.04 3.93 3.71 3kqhA1 VAL 329 H -0.05 0.31 0.12 -0.55 8.24 8.07 3kqhA1 VAL 329 HA -0.04 0.02 0.84 -0.75 4.13 4.20 3kqhA1 VAL 329 HB -0.03 0.10 -0.04 -0.04 2.12 2.10 3kqhA1 VAL 329 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 3kqhA1 VAL 329 HG23 -0.03 0.01 0.01 -0.04 0.95 0.91 3kqhA1 THR 330 H -0.05 0.05 0.06 -0.55 8.28 7.80 3kqhA1 THR 330 HA -0.06 -0.02 0.34 -0.75 4.39 3.90 3kqhA1 THR 330 HB -0.07 0.04 0.02 -0.04 4.32 4.28 3kqhA1 THR 330 HG23 -0.09 0.02 -0.21 -0.04 1.22 0.90 3kqhA1 VAL 331 H -0.04 0.11 0.18 -0.55 8.24 7.94 3kqhA1 VAL 331 HA -0.03 0.21 0.89 -0.75 4.13 4.44 3kqhA1 VAL 331 HB -0.04 -0.05 0.03 -0.04 2.12 2.03 3kqhA1 VAL 331 HG13 -0.03 0.03 0.03 -0.04 0.97 0.96 3kqhA1 VAL 331 HG23 -0.04 0.00 -0.02 -0.04 0.95 0.85 3kqhA1 PRO 332 HA 0.02 -0.02 0.41 -0.51 4.44 4.34 3kqhA1 PRO 332 HB2 0.00 0.00 0.08 -0.04 2.28 2.33 3kqhA1 PRO 332 HB3 0.02 0.07 0.08 -0.04 2.02 2.16 3kqhA1 PRO 332 HG2 0.00 0.02 0.08 -0.04 2.03 2.10 3kqhA1 PRO 332 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 3kqhA1 PRO 332 HD2 -0.01 0.09 0.20 -0.04 3.68 3.91 3kqhA1 PRO 332 HD3 -0.02 0.18 0.20 -0.04 3.65 3.97 3kqhA1 HIS 333 H 0.10 0.10 0.19 -0.55 8.41 8.26 3kqhA1 HIS 333 HA -0.02 0.16 0.77 -0.75 4.63 4.79 3kqhA1 HIS 333 HB2 -0.04 0.03 0.07 -0.04 3.26 3.28 3kqhA1 HIS 333 HB3 -0.02 -0.02 0.08 -0.04 3.20 3.20 3kqhA1 HIS 333 HD2 -0.03 -0.04 0.01 -0.04 6.97 6.87 3kqhA1 HIS 333 HE1 -0.00 0.00 0.08 -0.04 7.75 7.79 3kqhA1 PRO 334 HA 0.02 0.09 0.40 -0.51 4.44 4.45 3kqhA1 PRO 334 HB2 -0.06 -0.09 0.18 -0.04 2.28 2.28 3kqhA1 PRO 334 HB3 -0.03 0.04 0.09 -0.04 2.02 2.07 3kqhA1 PRO 334 HG2 -0.20 0.01 0.11 -0.04 2.03 1.91 3kqhA1 PRO 334 HG3 -0.11 0.07 0.11 -0.04 2.03 2.06 3kqhA1 PRO 334 HD2 -1.15 0.06 0.22 -0.04 3.68 2.77 3kqhA1 PRO 334 HD3 -0.31 0.25 0.31 -0.04 3.65 3.86 3kqhA1 ASN 335 H 0.34 0.12 0.00 -0.55 8.53 8.45 3kqhA1 ASN 335 HA 0.09 0.07 0.39 -0.75 4.76 4.55 3kqhA1 ASN 335 HB2 0.17 0.19 0.16 -0.04 2.88 3.36 3kqhA1 ASN 335 HB3 0.05 0.24 0.08 -0.04 2.79 3.13 3kqhA1 ASN 335 HD21 0.07 -0.04 -0.03 -0.04 7.03 6.99 3kqhA1 ASN 335 HD22 0.19 0.12 0.08 -0.04 7.74 8.09 3kqhA1 ILE 336 H 0.22 0.39 -0.90 -0.55 8.25 7.41 3kqhA1 ILE 336 HA 0.04 0.15 0.99 -0.75 4.18 4.61 3kqhA1 ILE 336 HB 0.04 -0.07 -0.01 -0.04 1.89 1.80 3kqhA1 ILE 336 HG12 -0.13 -0.02 -0.38 -0.04 1.49 0.92 3kqhA1 ILE 336 HG13 -0.41 -0.15 -0.40 -0.04 1.21 0.21 3kqhA1 ILE 336 HG23 0.04 -0.03 -0.37 -0.04 0.93 0.53 3kqhA1 ILE 336 HD13 -0.38 0.07 -0.05 -0.04 0.88 0.48 3kqhA1 GLU 337 H 0.08 0.53 0.18 -0.55 8.60 8.84 3kqhA1 GLU 337 HA 0.09 0.13 0.97 -0.75 4.29 4.72 3kqhA1 GLU 337 HB2 0.06 0.03 -0.03 -0.04 2.09 2.10 3kqhA1 GLU 337 HB3 0.07 0.03 0.22 -0.04 1.99 2.27 3kqhA1 GLU 337 HG2 0.07 -0.01 -0.13 -0.04 2.34 2.22 3kqhA1 GLU 337 HG3 0.07 0.01 0.05 -0.04 2.34 2.43 3kqhA1 GLU 338 H 0.14 0.16 0.14 -0.55 8.60 8.49 3kqhA1 GLU 338 HA 0.30 0.11 0.82 -0.75 4.29 4.77 3kqhA1 GLU 338 HB2 0.20 -0.03 0.13 -0.04 2.09 2.35 3kqhA1 GLU 338 HB3 0.44 0.02 0.03 -0.04 1.99 2.44 3kqhA1 GLU 338 HG2 0.48 0.02 -0.02 -0.04 2.34 2.78 3kqhA1 GLU 338 HG3 0.16 -0.02 -0.07 -0.04 2.34 2.36 3kqhA1 VAL 339 H 0.19 0.83 0.42 -0.55 8.24 9.13 3kqhA1 VAL 339 HA 0.06 0.08 0.86 -0.75 4.13 4.37 3kqhA1 VAL 339 HB -0.05 -0.04 0.07 -0.04 2.12 2.06 3kqhA1 VAL 339 HG13 -0.08 0.06 -0.01 -0.04 0.97 0.90 3kqhA1 VAL 339 HG23 0.04 0.02 -0.24 -0.04 0.95 0.72 3kqhA1 ALA 340 H -0.23 0.09 0.14 -0.55 8.40 7.85 3kqhA1 ALA 340 HA -1.72 0.04 0.54 -0.75 4.34 2.45 3kqhA1 ALA 340 HB3 -0.33 0.00 0.08 -0.04 1.41 1.12 3kqhA1 LEU 341 H -0.37 0.19 0.25 -0.55 8.37 7.89 3kqhA1 LEU 341 HA -0.17 0.18 0.93 -0.75 4.35 4.54 3kqhA1 LEU 341 HB2 -0.12 -0.02 0.14 -0.04 1.64 1.61 3kqhA1 LEU 341 HB3 -0.10 0.04 0.18 -0.04 1.64 1.73 3kqhA1 LEU 341 HG -0.28 0.09 -0.14 -0.04 1.64 1.28 3kqhA1 LEU 341 HD13 -0.18 -0.03 -0.20 -0.04 0.93 0.48 3kqhA1 LEU 341 HD23 -0.19 0.05 0.03 -0.04 0.89 0.73 3kqhA1 SER 342 H -0.07 0.35 0.24 -0.55 8.46 8.43 3kqhA1 SER 342 HA -0.03 0.21 0.72 -0.75 4.49 4.64 3kqhA1 SER 342 HB2 -0.03 -0.07 0.19 -0.04 3.95 4.00 3kqhA1 SER 342 HB3 -0.05 0.12 -0.16 -0.04 3.93 3.79 3kqhA1 SER 343 H -0.01 0.18 0.15 -0.55 8.46 8.24 3kqhA1 SER 343 HA 0.00 0.08 0.35 -0.75 4.49 4.16 3kqhA1 SER 343 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 3kqhA1 SER 343 HB3 -0.00 0.04 0.06 -0.04 3.93 3.99 3kqhA1 THR 344 H -0.02 -0.03 -0.37 -0.55 8.28 7.30 3kqhA1 THR 344 HA -0.01 0.05 0.38 -0.75 4.39 4.05 3kqhA1 THR 344 HB -0.03 0.01 0.09 -0.04 4.32 4.35 3kqhA1 THR 344 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.06 3kqhA1 GLY 345 H -0.01 0.32 0.22 -0.55 8.43 8.40 3kqhA1 GLY 345 HA2 -0.03 -0.10 0.16 -0.51 4.01 3.54 3kqhA1 GLY 345 HA3 -0.03 0.07 0.03 -0.51 4.01 3.58 3kqhA1 GLU 346 H -0.02 0.14 0.05 -0.55 8.60 8.22 3kqhA1 GLU 346 HA -0.00 0.23 0.82 -0.75 4.29 4.57 3kqhA1 GLU 346 HB2 -0.00 0.08 0.09 -0.04 2.09 2.21 3kqhA1 GLU 346 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 3kqhA1 GLU 346 HG2 -0.02 0.12 0.12 -0.04 2.34 2.52 3kqhA1 GLU 346 HG3 -0.01 0.07 0.07 -0.04 2.34 2.43 3kqhA1 ILE 347 H -0.01 0.06 -0.11 -0.55 8.25 7.64 3kqhA1 ILE 347 HA 0.02 0.29 0.98 -0.75 4.18 4.71 3kqhA1 ILE 347 HB -0.00 -0.05 0.16 -0.04 1.89 1.95 3kqhA1 ILE 347 HG12 -0.01 -0.13 -0.19 -0.04 1.49 1.11 3kqhA1 ILE 347 HG13 -0.01 0.03 -0.09 -0.04 1.21 1.10 3kqhA1 ILE 347 HG23 0.07 0.04 -0.12 -0.04 0.93 0.87 3kqhA1 ILE 347 HD13 0.01 0.08 -0.12 -0.04 0.88 0.80 3kqhA1 PRO 348 HA 0.07 0.21 0.56 -0.51 4.44 4.76 3kqhA1 PRO 348 HB2 0.02 -0.01 0.04 -0.04 2.28 2.29 3kqhA1 PRO 348 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 3kqhA1 PRO 348 HG2 0.01 0.02 0.03 -0.04 2.03 2.05 3kqhA1 PRO 348 HG3 0.02 0.06 -0.05 -0.04 2.03 2.01 3kqhA1 PRO 348 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 3kqhA1 PRO 348 HD3 0.02 0.32 -0.01 -0.04 3.65 3.93 3kqhA1 PHE 349 H 0.18 0.52 0.02 -0.55 8.34 8.51 3kqhA1 PHE 349 HA 0.08 0.24 0.86 -0.75 4.62 5.04 3kqhA1 PHE 349 HB2 0.06 0.09 -0.30 -0.04 3.15 2.96 3kqhA1 PHE 349 HB3 0.11 -0.30 -0.03 -0.04 3.06 2.80 3kqhA1 PHE 349 HD2 0.11 0.03 -0.12 -0.04 7.28 7.26 3kqhA1 PHE 349 HE2 0.03 0.00 -0.38 -0.04 7.38 6.99 3kqhA1 PHE 349 HZ 0.04 0.13 -0.20 -0.04 7.32 7.25 3kqhA1 TYR 350 H 0.41 0.16 -0.05 -0.55 8.29 8.26 3kqhA1 TYR 350 HA -0.11 0.23 0.89 -0.75 4.56 4.82 3kqhA1 TYR 350 HB2 -0.08 0.02 0.17 -0.04 3.06 3.12 3kqhA1 TYR 350 HB3 -0.11 0.05 0.18 -0.04 2.98 3.06 3kqhA1 TYR 350 HD2 -0.91 -0.05 -0.22 -0.04 7.15 5.93 3kqhA1 TYR 350 HE2 -0.66 -0.01 -0.04 -0.04 6.85 6.09 3kqhA1 GLY 351 H 0.02 0.23 -0.16 -0.55 8.43 7.97 3kqhA1 GLY 351 HA2 0.02 0.02 0.31 -0.51 4.01 3.86 3kqhA1 GLY 351 HA3 0.06 0.23 0.81 -0.51 4.01 4.60 3kqhA1 LYS 352 H 0.14 -0.14 -0.32 -0.55 8.42 7.54 3kqhA1 LYS 352 HA 0.04 0.20 0.61 -0.75 4.32 4.42 3kqhA1 LYS 352 HB2 0.10 -0.06 -0.10 -0.04 1.87 1.77 3kqhA1 LYS 352 HB3 0.02 0.03 0.08 -0.04 1.79 1.89 3kqhA1 LYS 352 HG2 -0.01 0.07 -0.37 -0.04 1.46 1.12 3kqhA1 LYS 352 HG3 0.01 -0.07 -0.25 -0.04 1.46 1.12 3kqhA1 LYS 352 HD2 0.05 -0.10 -1.11 -0.04 1.69 0.50 3kqhA1 LYS 352 HD3 0.07 0.04 -0.20 -0.04 1.68 1.55 3kqhA1 LYS 352 HE2 0.02 -0.05 -0.06 -0.04 2.99 2.86 3kqhA1 LYS 352 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 3kqhA1 ALA 353 H 0.01 0.55 0.15 -0.55 8.40 8.57 3kqhA1 ALA 353 HA 0.07 0.18 0.66 -0.75 4.34 4.50 3kqhA1 ALA 353 HB3 0.01 -0.04 -0.46 -0.04 1.41 0.88 3kqhA1 ILE 354 H -0.01 0.48 0.15 -0.55 8.25 8.32 3kqhA1 ILE 354 HA -0.12 0.27 1.00 -0.75 4.18 4.57 3kqhA1 ILE 354 HB -0.10 -0.01 0.04 -0.04 1.89 1.79 3kqhA1 ILE 354 HG12 -0.36 0.06 -0.15 -0.04 1.49 1.01 3kqhA1 ILE 354 HG13 -0.24 -0.10 -0.48 -0.04 1.21 0.35 3kqhA1 ILE 354 HG23 -0.17 0.02 -0.23 -0.04 0.93 0.51 3kqhA1 ILE 354 HD13 -0.75 -0.00 -0.17 -0.04 0.88 -0.08 3kqhA1 PRO 355 HA -0.04 -0.12 0.50 -0.51 4.44 4.27 3kqhA1 PRO 355 HB2 -0.07 -0.06 0.10 -0.04 2.28 2.21 3kqhA1 PRO 355 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 3kqhA1 PRO 355 HG2 -0.06 0.07 0.09 -0.04 2.03 2.08 3kqhA1 PRO 355 HG3 -0.05 0.22 0.05 -0.04 2.03 2.21 3kqhA1 PRO 355 HD2 -0.11 0.11 0.22 -0.04 3.68 3.86 3kqhA1 PRO 355 HD3 -0.08 0.36 0.20 -0.04 3.65 4.09 3kqhA1 ILE 356 H -0.04 0.09 0.22 -0.55 8.25 7.98 3kqhA1 ILE 356 HA -0.05 0.19 0.38 -0.75 4.18 3.94 3kqhA1 ILE 356 HB -0.02 0.03 0.14 -0.04 1.89 1.99 3kqhA1 ILE 356 HG12 -0.01 0.03 -0.01 -0.04 1.49 1.45 3kqhA1 ILE 356 HG13 -0.02 -0.01 -0.25 -0.04 1.21 0.88 3kqhA1 ILE 356 HG23 -0.02 -0.01 0.08 -0.04 0.93 0.94 3kqhA1 ILE 356 HD13 -0.02 0.04 0.03 -0.04 0.88 0.88 3kqhA1 GLU 357 H -0.04 0.06 -0.10 -0.55 8.60 7.98 3kqhA1 GLU 357 HA -0.03 0.12 0.48 -0.75 4.29 4.11 3kqhA1 GLU 357 HB2 -0.02 0.07 0.02 -0.04 2.09 2.12 3kqhA1 GLU 357 HB3 -0.02 0.03 0.07 -0.04 1.99 2.03 3kqhA1 GLU 357 HG2 -0.02 0.04 0.00 -0.04 2.34 2.32 3kqhA1 GLU 357 HG3 -0.03 -0.19 0.03 -0.04 2.34 2.11 3kqhA1 THR 358 H -0.07 0.08 -0.55 -0.55 8.28 7.19 3kqhA1 THR 358 HA -0.07 0.05 0.31 -0.75 4.39 3.93 3kqhA1 THR 358 HB -0.12 0.33 0.04 -0.04 4.32 4.54 3kqhA1 THR 358 HG23 -0.15 0.00 -0.18 -0.04 1.22 0.84 3kqhA1 ILE 359 H -0.15 0.26 -0.53 -0.55 8.25 7.28 3kqhA1 ILE 359 HA -0.90 0.23 0.71 -0.75 4.18 3.46 3kqhA1 ILE 359 HB -0.32 -0.01 -0.01 -0.04 1.89 1.51 3kqhA1 ILE 359 HG12 -0.15 0.04 -0.14 -0.04 1.49 1.19 3kqhA1 ILE 359 HG13 -0.11 0.13 -0.29 -0.04 1.21 0.90 3kqhA1 ILE 359 HG23 -0.43 -0.03 -0.32 -0.04 0.93 0.11 3kqhA1 ILE 359 HD13 -0.09 -0.03 -0.15 -0.04 0.88 0.56 3kqhA1 LYS 360 H -0.07 0.10 -0.26 -0.55 8.42 7.64 3kqhA1 LYS 360 HA -0.01 0.04 0.37 -0.75 4.32 3.96 3kqhA1 LYS 360 HB2 -0.02 -0.11 0.15 -0.04 1.87 1.85 3kqhA1 LYS 360 HB3 0.01 0.00 0.17 -0.04 1.79 1.93 3kqhA1 LYS 360 HG2 0.01 0.01 -0.22 -0.04 1.46 1.23 3kqhA1 LYS 360 HG3 0.00 0.01 -0.01 -0.04 1.46 1.42 3kqhA1 LYS 360 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 3kqhA1 LYS 360 HD3 -0.00 -0.08 -0.02 -0.04 1.68 1.54 3kqhA1 LYS 360 HE2 0.01 0.07 0.04 -0.04 2.99 3.06 3kqhA1 LYS 360 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 3kqhA1 GLY 361 H 0.08 0.14 -0.09 -0.55 8.43 8.02 3kqhA1 GLY 361 HA2 0.07 0.22 0.95 -0.51 4.01 4.75 3kqhA1 GLY 361 HA3 0.06 -0.07 0.26 -0.51 4.01 3.75 3kqhA1 GLY 362 H 0.04 0.03 0.16 -0.55 8.43 8.12 3kqhA1 GLY 362 HA2 -0.03 -0.02 0.35 -0.51 4.01 3.80 3kqhA1 GLY 362 HA3 -0.06 0.18 0.70 -0.51 4.01 4.31 3kqhA1 ARG 363 H -0.19 0.10 0.21 -0.55 8.46 8.03 3kqhA1 ARG 363 HA 0.01 0.39 1.03 -0.75 4.34 5.01 3kqhA1 ARG 363 HB2 -0.07 -0.13 0.26 -0.04 1.90 1.92 3kqhA1 ARG 363 HB3 0.08 0.12 0.08 -0.04 1.80 2.03 3kqhA1 ARG 363 HG2 0.01 0.30 -0.05 -0.04 1.67 1.89 3kqhA1 ARG 363 HG3 -0.05 -0.26 -0.11 -0.04 1.67 1.22 3kqhA1 ARG 363 HD2 -0.06 -0.13 -0.04 -0.04 3.22 2.94 3kqhA1 ARG 363 HD3 -0.11 -0.05 0.05 -0.04 3.22 3.06 3kqhA1 HIS 364 H 0.14 0.73 0.49 -0.55 8.41 9.22 3kqhA1 HIS 364 HA 0.09 0.09 1.03 -0.75 4.63 5.09 3kqhA1 HIS 364 HB2 -0.02 -0.02 0.03 -0.04 3.26 3.21 3kqhA1 HIS 364 HB3 -0.05 -0.07 -0.02 -0.04 3.20 3.02 3kqhA1 HIS 364 HD2 0.02 0.18 -0.35 -0.04 6.97 6.77 3kqhA1 HIS 364 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 3kqhA1 LEU 365 H -0.13 0.41 0.24 -0.55 8.37 8.34 3kqhA1 LEU 365 HA -0.51 0.20 1.08 -0.75 4.35 4.36 3kqhA1 LEU 365 HB2 -2.23 0.05 -0.06 -0.04 1.64 -0.64 3kqhA1 LEU 365 HB3 -0.61 0.01 0.22 -0.04 1.64 1.21 3kqhA1 LEU 365 HG -0.99 -0.06 -0.29 -0.04 1.64 0.25 3kqhA1 LEU 365 HD13 -0.64 0.05 -0.00 -0.04 0.93 0.30 3kqhA1 LEU 365 HD23 -0.41 -0.00 -0.06 -0.04 0.89 0.38 3kqhA1 ILE 366 H -0.23 1.10 0.41 -0.55 8.25 8.98 3kqhA1 ILE 366 HA -0.09 0.19 1.08 -0.75 4.18 4.61 3kqhA1 ILE 366 HB 0.03 -0.08 0.08 -0.04 1.89 1.88 3kqhA1 ILE 366 HG12 -0.07 0.03 -0.23 -0.04 1.49 1.18 3kqhA1 ILE 366 HG13 -0.02 0.00 -0.19 -0.04 1.21 0.96 3kqhA1 ILE 366 HG23 0.14 -0.01 -0.13 -0.04 0.93 0.89 3kqhA1 ILE 366 HD13 -0.12 0.01 -0.28 -0.04 0.88 0.44 3kqhA1 PHE 367 H 0.19 0.88 0.44 -0.55 8.34 9.29 3kqhA1 PHE 367 HA 0.09 0.38 1.04 -0.75 4.62 5.37 3kqhA1 PHE 367 HB2 0.10 -0.01 0.26 -0.04 3.15 3.45 3kqhA1 PHE 367 HB3 0.07 -0.13 0.01 -0.04 3.06 2.97 3kqhA1 PHE 367 HD2 0.09 0.05 -0.15 -0.04 7.28 7.22 3kqhA1 PHE 367 HE2 0.06 0.20 -0.09 -0.04 7.38 7.51 3kqhA1 PHE 367 HZ 0.06 0.01 -0.08 -0.04 7.32 7.28 3kqhA1 CYS 368 H 0.27 0.65 0.30 -0.55 8.50 9.17 3kqhA1 CYS 368 HA 0.08 0.10 0.83 -0.75 4.58 4.83 3kqhA1 CYS 368 HB2 0.17 0.08 -0.13 -0.04 2.97 3.05 3kqhA1 CYS 368 HB3 0.23 -0.16 -0.07 -0.04 2.97 2.93 3kqhA1 HIS 369 H 0.46 0.11 0.11 -0.55 8.41 8.55 3kqhA1 HIS 369 HA 0.03 0.16 0.62 -0.75 4.63 4.69 3kqhA1 HIS 369 HB2 0.03 -0.02 -0.14 -0.04 3.26 3.09 3kqhA1 HIS 369 HB3 0.00 0.05 -0.01 -0.04 3.20 3.20 3kqhA1 HIS 369 HD2 0.05 0.01 -0.17 -0.04 6.97 6.81 3kqhA1 HIS 369 HE1 0.02 0.05 0.01 -0.04 7.75 7.79 3kqhA1 SER 370 H -0.53 0.06 0.02 -0.55 8.46 7.47 3kqhA1 SER 370 HA -0.30 0.24 0.83 -0.75 4.49 4.51 3kqhA1 SER 370 HB2 -0.24 -0.04 0.09 -0.04 3.95 3.72 3kqhA1 SER 370 HB3 -0.80 0.12 0.03 -0.04 3.93 3.24 3kqhA1 LYS 371 H -0.17 0.21 0.17 -0.55 8.42 8.07 3kqhA1 LYS 371 HA -0.12 0.17 0.40 -0.75 4.32 4.02 3kqhA1 LYS 371 HB2 -0.28 0.02 0.12 -0.04 1.87 1.70 3kqhA1 LYS 371 HB3 -0.29 -0.00 0.10 -0.04 1.79 1.56 3kqhA1 LYS 371 HG2 -0.92 0.02 -0.13 -0.04 1.46 0.38 3kqhA1 LYS 371 HG3 -1.70 0.01 0.01 -0.04 1.46 -0.27 3kqhA1 LYS 371 HD2 -0.42 -0.00 -0.02 -0.04 1.69 1.21 3kqhA1 LYS 371 HD3 -0.99 0.07 -0.05 -0.04 1.68 0.66 3kqhA1 LYS 371 HE2 -0.35 -0.11 0.01 -0.04 2.99 2.50 3kqhA1 LYS 371 HE3 -0.25 -0.06 0.05 -0.04 2.99 2.68 3kqhA1 LYS 372 H -0.13 0.05 -0.12 -0.55 8.42 7.67 3kqhA1 LYS 372 HA -0.06 0.19 0.51 -0.75 4.32 4.21 3kqhA1 LYS 372 HB2 -0.04 0.10 0.06 -0.04 1.87 1.95 3kqhA1 LYS 372 HB3 -0.08 -0.03 0.09 -0.04 1.79 1.74 3kqhA1 LYS 372 HG2 -0.02 0.04 -0.46 -0.04 1.46 0.98 3kqhA1 LYS 372 HG3 -0.02 0.08 -0.06 -0.04 1.46 1.41 3kqhA1 LYS 372 HD2 -0.06 0.02 0.01 -0.04 1.69 1.62 3kqhA1 LYS 372 HD3 -0.07 -0.34 0.01 -0.04 1.68 1.24 3kqhA1 LYS 372 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 3kqhA1 LYS 372 HE3 -0.01 0.07 -0.04 -0.04 2.99 2.97 3kqhA1 LYS 373 H -0.05 0.03 -0.23 -0.55 8.42 7.62 3kqhA1 LYS 373 HA 0.01 0.11 0.42 -0.75 4.32 4.11 3kqhA1 LYS 373 HB2 0.03 -0.03 0.07 -0.04 1.87 1.90 3kqhA1 LYS 373 HB3 0.08 0.02 -0.00 -0.04 1.79 1.84 3kqhA1 LYS 373 HG2 0.04 0.04 0.00 -0.04 1.46 1.50 3kqhA1 LYS 373 HG3 -0.02 0.03 0.09 -0.04 1.46 1.51 3kqhA1 LYS 373 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 3kqhA1 LYS 373 HD3 -0.00 -0.09 0.01 -0.04 1.68 1.56 3kqhA1 LYS 373 HE2 -0.52 0.07 -0.01 -0.04 2.99 2.49 3kqhA1 LYS 373 HE3 -0.22 0.01 0.00 -0.04 2.99 2.75 3kqhA1 CYS 374 H 0.04 0.16 -0.73 -0.55 8.50 7.42 3kqhA1 CYS 374 HA 0.13 0.07 0.40 -0.75 4.58 4.42 3kqhA1 CYS 374 HB2 0.17 0.13 0.07 -0.04 2.97 3.31 3kqhA1 CYS 374 HB3 0.22 0.11 -0.03 -0.04 2.97 3.22 3kqhA1 ASP 375 H 0.09 0.25 -0.20 -0.55 8.40 8.00 3kqhA1 ASP 375 HA 0.10 0.09 0.45 -0.75 4.63 4.51 3kqhA1 ASP 375 HB2 0.06 0.07 0.16 -0.04 2.71 2.97 3kqhA1 ASP 375 HB3 0.06 0.01 0.01 -0.04 2.70 2.75 3kqhA1 GLU 376 H 0.05 0.21 -0.34 -0.55 8.60 7.96 3kqhA1 GLU 376 HA 0.03 0.09 0.47 -0.75 4.29 4.13 3kqhA1 GLU 376 HB2 0.02 -0.03 0.19 -0.04 2.09 2.23 3kqhA1 GLU 376 HB3 0.02 0.03 -0.03 -0.04 1.99 1.97 3kqhA1 GLU 376 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 3kqhA1 GLU 376 HG3 0.01 0.10 -0.04 -0.04 2.34 2.36 3kqhA1 LEU 377 H 0.06 0.61 0.01 -0.55 8.37 8.51 3kqhA1 LEU 377 HA 0.07 0.03 0.36 -0.75 4.35 4.06 3kqhA1 LEU 377 HB2 0.14 -0.00 0.09 -0.04 1.64 1.83 3kqhA1 LEU 377 HB3 0.13 0.07 0.13 -0.04 1.64 1.92 3kqhA1 LEU 377 HG 0.12 0.03 -0.35 -0.04 1.64 1.39 3kqhA1 LEU 377 HD13 0.14 -0.00 -0.03 -0.04 0.93 0.99 3kqhA1 LEU 377 HD23 0.36 -0.01 -0.13 -0.04 0.89 1.07 3kqhA1 ALA 378 H 0.07 0.48 -0.35 -0.55 8.40 8.05 3kqhA1 ALA 378 HA 0.04 -0.00 0.26 -0.75 4.34 3.89 3kqhA1 ALA 378 HB3 0.05 0.02 -0.10 -0.04 1.41 1.34 3kqhA1 ALA 379 H 0.04 0.26 -0.60 -0.55 8.40 7.56 3kqhA1 ALA 379 HA 0.03 0.02 0.39 -0.75 4.34 4.01 3kqhA1 ALA 379 HB3 0.03 0.07 0.18 -0.04 1.41 1.65 3kqhA1 LYS 380 H 0.03 0.46 -0.04 -0.55 8.42 8.32 3kqhA1 LYS 380 HA 0.02 0.01 0.39 -0.75 4.32 3.98 3kqhA1 LYS 380 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 3kqhA1 LYS 380 HB3 0.03 0.05 0.16 -0.04 1.79 2.00 3kqhA1 LYS 380 HG2 0.02 -0.00 0.02 -0.04 1.46 1.46 3kqhA1 LYS 380 HG3 0.02 0.00 -0.18 -0.04 1.46 1.26 3kqhA1 LYS 380 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 3kqhA1 LYS 380 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 3kqhA1 LYS 380 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 3kqhA1 LYS 380 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 3kqhA1 LEU 381 H 0.03 0.51 -0.06 -0.55 8.37 8.30 3kqhA1 LEU 381 HA 0.01 -0.02 0.30 -0.75 4.35 3.89 3kqhA1 LEU 381 HB2 0.02 0.06 0.02 -0.04 1.64 1.71 3kqhA1 LEU 381 HB3 0.01 -0.02 -0.10 -0.04 1.64 1.49 3kqhA1 LEU 381 HG 0.04 0.27 0.04 -0.04 1.64 1.95 3kqhA1 LEU 381 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 3kqhA1 LEU 381 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 3kqhA1 SER 382 H 0.02 0.61 -0.23 -0.55 8.46 8.32 3kqhA1 SER 382 HA 0.01 0.40 0.43 -0.75 4.49 4.58 3kqhA1 SER 382 HB2 0.02 0.10 0.20 -0.04 3.95 4.23 3kqhA1 SER 382 HB3 0.02 0.00 0.11 -0.04 3.93 4.01 3kqhA1 GLY 383 H 0.02 0.46 -0.30 -0.55 8.43 8.06 3kqhA1 GLY 383 HA2 0.01 -0.03 0.49 -0.51 4.01 3.97 3kqhA1 GLY 383 HA3 0.01 -0.01 0.38 -0.51 4.01 3.88 3kqhA1 LEU 384 H 0.01 0.50 -0.19 -0.55 8.37 8.15 3kqhA1 LEU 384 HA 0.00 0.02 0.53 -0.75 4.35 4.15 3kqhA1 LEU 384 HB2 0.00 0.15 0.18 -0.04 1.64 1.92 3kqhA1 LEU 384 HB3 0.00 -0.09 0.25 -0.04 1.64 1.76 3kqhA1 LEU 384 HG 0.00 -0.05 0.04 -0.04 1.64 1.60 3kqhA1 LEU 384 HD13 0.01 0.03 -0.10 -0.04 0.93 0.82 3kqhA1 LEU 384 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.80 3kqhA1 GLY 385 H 0.01 0.37 -1.05 -0.55 8.43 7.21 3kqhA1 GLY 385 HA2 0.01 -0.00 0.34 -0.51 4.01 3.84 3kqhA1 GLY 385 HA3 0.01 -0.04 0.42 -0.51 4.01 3.89 3kqhA1 LEU 386 H 0.01 0.17 -0.80 -0.55 8.37 7.20 3kqhA1 LEU 386 HA 0.01 0.01 0.36 -0.75 4.35 3.97 3kqhA1 LEU 386 HB2 0.01 0.21 -0.19 -0.04 1.64 1.63 3kqhA1 LEU 386 HB3 0.01 -0.05 -0.17 -0.04 1.64 1.40 3kqhA1 LEU 386 HG 0.00 0.09 0.01 -0.04 1.64 1.70 3kqhA1 LEU 386 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.77 3kqhA1 LEU 386 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 3kqhA1 ASN 387 H 0.03 0.15 0.07 -0.55 8.53 8.22 3kqhA1 ASN 387 HA 0.02 0.18 0.72 -0.75 4.76 4.92 3kqhA1 ASN 387 HB2 0.02 0.00 0.11 -0.04 2.88 2.97 3kqhA1 ASN 387 HB3 0.03 -0.03 0.15 -0.04 2.79 2.90 3kqhA1 ASN 387 HD21 0.01 -0.05 0.07 -0.04 7.03 7.02 3kqhA1 ASN 387 HD22 0.02 0.43 0.19 -0.04 7.74 8.34 3kqhA1 ALA 388 H 0.02 0.37 -0.01 -0.55 8.40 8.23 3kqhA1 ALA 388 HA 0.02 0.21 1.12 -0.75 4.34 4.94 3kqhA1 ALA 388 HB3 0.02 -0.02 -0.07 -0.04 1.41 1.30 3kqhA1 VAL 389 H 0.01 0.72 0.44 -0.55 8.24 8.86 3kqhA1 VAL 389 HA 0.00 0.15 0.91 -0.75 4.13 4.43 3kqhA1 VAL 389 HB -0.02 -0.00 0.02 -0.04 2.12 2.07 3kqhA1 VAL 389 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.79 3kqhA1 VAL 389 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.78 3kqhA1 ALA 390 H -0.02 0.16 0.16 -0.55 8.40 8.15 3kqhA1 ALA 390 HA 0.01 0.26 0.97 -0.75 4.34 4.84 3kqhA1 ALA 390 HB3 0.05 -0.01 -0.04 -0.04 1.41 1.37 3kqhA1 TYR 391 H 0.01 0.52 0.22 -0.55 8.29 8.49 3kqhA1 TYR 391 HA -0.46 0.13 0.74 -0.75 4.56 4.22 3kqhA1 TYR 391 HB2 -0.17 0.11 -0.32 -0.04 3.06 2.64 3kqhA1 TYR 391 HB3 -0.11 -0.04 -0.11 -0.04 2.98 2.69 3kqhA1 TYR 391 HD2 -0.10 0.02 -0.19 -0.04 7.15 6.84 3kqhA1 TYR 391 HE2 -0.04 0.01 -0.61 -0.04 6.85 6.17 3kqhA1 TYR 392 H -1.15 0.36 0.16 -0.55 8.29 7.11 3kqhA1 TYR 392 HA -0.26 -0.02 0.41 -0.75 4.56 3.93 3kqhA1 TYR 392 HB2 -0.11 -0.06 0.13 -0.04 3.06 2.98 3kqhA1 TYR 392 HB3 -0.07 0.07 0.21 -0.04 2.98 3.15 3kqhA1 TYR 392 HD2 -0.08 0.09 -0.30 -0.04 7.15 6.81 3kqhA1 TYR 392 HE2 -0.03 0.03 -0.10 -0.04 6.85 6.70 3kqhA1 ARG 393 H 0.03 0.06 0.14 -0.55 8.46 8.14 3kqhA1 ARG 393 HA -0.07 0.05 0.42 -0.75 4.34 3.99 3kqhA1 ARG 393 HB2 -0.00 -0.07 0.18 -0.04 1.90 1.96 3kqhA1 ARG 393 HB3 -0.01 0.01 0.20 -0.04 1.80 1.95 3kqhA1 ARG 393 HG2 -0.01 0.09 -0.14 -0.04 1.67 1.57 3kqhA1 ARG 393 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.66 3kqhA1 ARG 393 HD2 -0.01 -0.07 0.05 -0.04 3.22 3.15 3kqhA1 ARG 393 HD3 -0.02 0.04 0.02 -0.04 3.22 3.22 3kqhA1 GLY 394 H -0.06 0.21 0.15 -0.55 8.43 8.19 3kqhA1 GLY 394 HA2 0.00 -0.00 0.37 -0.51 4.01 3.87 3kqhA1 GLY 394 HA3 0.04 0.16 0.82 -0.51 4.01 4.52 3kqhA1 LEU 395 H -0.12 0.24 -0.05 -0.55 8.37 7.89 3kqhA1 LEU 395 HA -0.04 0.04 0.50 -0.75 4.35 4.10 3kqhA1 LEU 395 HB2 -0.38 -0.07 0.10 -0.04 1.64 1.24 3kqhA1 LEU 395 HB3 -0.11 0.09 0.09 -0.04 1.64 1.68 3kqhA1 LEU 395 HG -0.28 -0.05 -0.02 -0.04 1.64 1.25 3kqhA1 LEU 395 HD13 -0.70 -0.03 -0.05 -0.04 0.93 0.11 3kqhA1 LEU 395 HD23 0.00 0.01 -0.04 -0.04 0.89 0.81 3kqhA1 ASP 396 H 0.02 0.11 0.20 -0.55 8.40 8.17 3kqhA1 ASP 396 HA 0.08 0.12 0.61 -0.75 4.63 4.68 3kqhA1 ASP 396 HB2 0.03 -0.09 0.08 -0.04 2.71 2.68 3kqhA1 ASP 396 HB3 0.03 0.07 0.13 -0.04 2.70 2.89 3kqhA1 VAL 397 H 0.08 0.18 0.15 -0.55 8.24 8.11 3kqhA1 VAL 397 HA -0.20 0.07 0.32 -0.75 4.13 3.57 3kqhA1 VAL 397 HB -0.02 0.04 0.00 -0.04 2.12 2.10 3kqhA1 VAL 397 HG13 -0.28 0.03 -0.19 -0.04 0.97 0.50 3kqhA1 VAL 397 HG23 0.06 0.08 -0.04 -0.04 0.95 1.01 3kqhA1 SER 398 H -0.01 -0.01 -0.32 -0.55 8.46 7.58 3kqhA1 SER 398 HA -0.03 0.13 0.27 -0.75 4.49 4.11 3kqhA1 SER 398 HB2 -0.01 0.04 0.04 -0.04 3.95 3.99 3kqhA1 SER 398 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.94 3kqhA1 VAL 399 H -0.04 0.27 -0.77 -0.55 8.24 7.15 3kqhA1 VAL 399 HA -0.03 0.01 0.36 -0.75 4.13 3.71 3kqhA1 VAL 399 HB -0.00 0.03 0.00 -0.04 2.12 2.11 3kqhA1 VAL 399 HG13 -0.03 0.00 -0.07 -0.04 0.97 0.83 3kqhA1 VAL 399 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 3kqhA1 ILE 400 H -0.23 0.42 -0.12 -0.55 8.25 7.77 3kqhA1 ILE 400 HA -0.11 0.11 0.56 -0.75 4.18 3.99 3kqhA1 ILE 400 HB -0.72 0.02 0.02 -0.04 1.89 1.17 3kqhA1 ILE 400 HG12 -0.22 -0.00 -0.17 -0.04 1.49 1.05 3kqhA1 ILE 400 HG13 -0.40 -0.07 -0.07 -0.04 1.21 0.64 3kqhA1 ILE 400 HG23 -0.13 0.03 -0.21 -0.04 0.93 0.58 3kqhA1 ILE 400 HD13 -0.69 -0.02 -0.12 -0.04 0.88 0.01 3kqhA1 PRO 401 HA 0.01 -0.05 0.46 -0.51 4.44 4.35 3kqhA1 PRO 401 HB2 0.01 0.21 0.10 -0.04 2.28 2.57 3kqhA1 PRO 401 HB3 0.00 -0.03 0.12 -0.04 2.02 2.08 3kqhA1 PRO 401 HG2 0.03 0.06 0.05 -0.04 2.03 2.13 3kqhA1 PRO 401 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 3kqhA1 PRO 401 HD2 -0.02 -0.00 0.18 -0.04 3.68 3.80 3kqhA1 PRO 401 HD3 -0.02 0.21 0.22 -0.04 3.65 4.03 3kqhA1 THR 402 H 0.05 0.08 0.20 -0.55 8.28 8.06 3kqhA1 THR 402 HA 0.21 0.13 0.33 -0.75 4.39 4.31 3kqhA1 THR 402 HB 0.02 -0.05 0.04 -0.04 4.32 4.29 3kqhA1 THR 402 HG23 -0.01 -0.01 0.11 -0.04 1.22 1.26 3kqhA1 SER 403 H 0.02 0.10 -0.47 -0.55 8.46 7.56 3kqhA1 SER 403 HA -0.02 0.18 0.68 -0.75 4.49 4.58 3kqhA1 SER 403 HB2 -0.02 -0.09 0.09 -0.04 3.95 3.89 3kqhA1 SER 403 HB3 -0.02 0.04 -0.18 -0.04 3.93 3.73 3kqhA1 GLY 404 H -0.02 0.03 0.09 -0.55 8.43 7.99 3kqhA1 GLY 404 HA2 -0.00 -0.09 0.38 -0.51 4.01 3.79 3kqhA1 GLY 404 HA3 0.00 0.15 0.56 -0.51 4.01 4.21 3kqhA1 ASP 405 H 0.01 0.01 0.16 -0.55 8.40 8.03 3kqhA1 ASP 405 HA 0.02 -0.03 0.27 -0.75 4.63 4.14 3kqhA1 ASP 405 HB2 0.02 -0.02 0.19 -0.04 2.71 2.87 3kqhA1 ASP 405 HB3 0.04 0.16 0.10 -0.04 2.70 2.96 3kqhA1 VAL 406 H 0.06 0.52 0.30 -0.55 8.24 8.57 3kqhA1 VAL 406 HA 0.05 0.22 0.58 -0.75 4.13 4.22 3kqhA1 VAL 406 HB 0.04 0.22 -0.15 -0.04 2.12 2.19 3kqhA1 VAL 406 HG13 0.10 -0.00 -0.13 -0.04 0.97 0.90 3kqhA1 VAL 406 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.92 3kqhA1 ILE 407 H 0.05 0.58 0.41 -0.55 8.25 8.74 3kqhA1 ILE 407 HA 0.10 0.13 1.01 -0.75 4.18 4.66 3kqhA1 ILE 407 HB 0.03 -0.06 0.03 -0.04 1.89 1.85 3kqhA1 ILE 407 HG12 0.14 0.01 -0.12 -0.04 1.49 1.48 3kqhA1 ILE 407 HG13 0.10 0.00 -0.36 -0.04 1.21 0.91 3kqhA1 ILE 407 HG23 0.00 -0.04 -0.26 -0.04 0.93 0.60 3kqhA1 ILE 407 HD13 -0.01 0.05 -0.16 -0.04 0.88 0.73 3kqhA1 VAL 408 H -0.05 0.65 0.28 -0.55 8.24 8.57 3kqhA1 VAL 408 HA -0.03 0.34 1.15 -0.75 4.13 4.85 3kqhA1 VAL 408 HB -0.23 -0.04 0.21 -0.04 2.12 2.03 3kqhA1 VAL 408 HG13 -0.09 -0.02 -0.22 -0.04 0.97 0.60 3kqhA1 VAL 408 HG23 0.07 0.03 -0.13 -0.04 0.95 0.88 3kqhA1 VAL 409 H -0.00 0.73 0.33 -0.55 8.24 8.74 3kqhA1 VAL 409 HA -0.01 0.26 0.99 -0.75 4.13 4.62 3kqhA1 VAL 409 HB 0.06 0.00 0.23 -0.04 2.12 2.38 3kqhA1 VAL 409 HG13 0.13 -0.04 -0.04 -0.04 0.97 0.98 3kqhA1 VAL 409 HG23 0.05 0.00 -0.20 -0.04 0.95 0.77 3kqhA1 ALA 410 H -0.08 0.54 0.26 -0.55 8.40 8.58 3kqhA1 ALA 410 HA 0.15 0.22 1.19 -0.75 4.34 5.15 3kqhA1 ALA 410 HB3 0.16 -0.05 0.01 -0.04 1.41 1.49 3kqhA1 THR 411 H 0.22 0.18 0.28 -0.55 8.28 8.42 3kqhA1 THR 411 HA 0.25 0.36 0.84 -0.75 4.39 5.08 3kqhA1 THR 411 HB 0.10 -0.06 0.25 -0.04 4.32 4.57 3kqhA1 THR 411 HG23 0.11 0.05 -0.09 -0.04 1.22 1.25 3kqhA1 ASP 412 H 0.10 0.15 0.16 -0.55 8.40 8.26 3kqhA1 ASP 412 HA 0.13 0.22 0.45 -0.75 4.63 4.68 3kqhA1 ASP 412 HB2 0.01 -0.04 0.13 -0.04 2.71 2.77 3kqhA1 ASP 412 HB3 -0.01 -0.01 0.17 -0.04 2.70 2.81 3kqhA1 ALA 413 H 0.18 -0.03 -0.91 -0.55 8.40 7.10 3kqhA1 ALA 413 HA 0.09 -0.04 0.38 -0.75 4.34 4.02 3kqhA1 ALA 413 HB3 0.06 0.01 -0.06 -0.04 1.41 1.37 3kqhA1 LEU 414 H 0.11 0.02 0.17 -0.55 8.37 8.13 3kqhA1 LEU 414 HA 0.15 0.12 0.43 -0.75 4.35 4.30 3kqhA1 LEU 414 HB2 0.07 -0.00 0.18 -0.04 1.64 1.85 3kqhA1 LEU 414 HB3 0.08 -0.06 0.13 -0.04 1.64 1.74 3kqhA1 LEU 414 HG 0.07 0.09 0.01 -0.04 1.64 1.78 3kqhA1 LEU 414 HD13 0.03 -0.03 0.03 -0.04 0.93 0.92 3kqhA1 LEU 414 HD23 0.06 -0.00 -0.19 -0.04 0.89 0.72 3kqhA1 MET 415 H 0.17 0.21 0.06 -0.55 8.47 8.36 3kqhA1 MET 415 HA 0.11 0.14 0.54 -0.75 4.52 4.56 3kqhA1 MET 415 HB2 0.21 -0.00 0.11 -0.04 2.15 2.43 3kqhA1 MET 415 HB3 0.06 0.06 0.04 -0.04 2.03 2.15 3kqhA1 MET 415 HG2 -0.81 -0.01 -0.12 -0.04 2.63 1.65 3kqhA1 MET 415 HG3 0.08 0.08 -0.11 -0.04 2.56 2.57 3kqhA1 MET 415 HE3 0.09 -0.00 -0.08 -0.04 2.10 2.07 3kqhA1 THR 416 H 0.11 0.33 -0.39 -0.55 8.28 7.79 3kqhA1 THR 416 HA 0.05 -0.07 0.29 -0.75 4.39 3.91 3kqhA1 THR 416 HB 0.06 0.05 0.09 -0.04 4.32 4.48 3kqhA1 THR 416 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 3kqhA1 GLY 417 H 0.04 0.03 0.18 -0.55 8.43 8.13 3kqhA1 GLY 417 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 3kqhA1 GLY 417 HA3 0.04 0.07 0.52 -0.51 4.01 4.14 3kqhA1 PHE 418 H 0.08 0.08 0.05 -0.55 8.34 8.00 3kqhA1 PHE 418 HA -0.06 0.09 0.63 -0.75 4.62 4.53 3kqhA1 PHE 418 HB2 -0.08 0.04 -0.31 -0.04 3.15 2.76 3kqhA1 PHE 418 HB3 -0.06 0.09 -0.04 -0.04 3.06 3.01 3kqhA1 PHE 418 HD2 -0.06 -0.10 -0.09 -0.04 7.28 6.99 3kqhA1 PHE 418 HE2 -0.00 -0.03 -0.18 -0.04 7.38 7.13 3kqhA1 PHE 418 HZ -0.16 0.05 -0.14 -0.04 7.32 7.02 3kqhA1 THR 419 H -0.42 0.17 0.07 -0.55 8.28 7.56 3kqhA1 THR 419 HA -0.30 -0.07 0.47 -0.75 4.39 3.73 3kqhA1 THR 419 HB -0.41 0.11 0.19 -0.04 4.32 4.18 3kqhA1 THR 419 HG23 -0.23 0.02 -0.13 -0.04 1.22 0.83 3kqhA1 GLY 420 H -0.27 0.01 0.20 -0.55 8.43 7.82 3kqhA1 GLY 420 HA2 -0.39 0.07 0.26 -0.51 4.01 3.45 3kqhA1 GLY 420 HA3 -0.13 -0.10 0.41 -0.51 4.01 3.68 3kqhA1 ASP 421 H -0.10 0.08 0.10 -0.55 8.40 7.93 3kqhA1 ASP 421 HA -0.09 -0.08 0.44 -0.75 4.63 4.14 3kqhA1 ASP 421 HB2 -0.17 -0.12 -0.18 -0.04 2.71 2.20 3kqhA1 ASP 421 HB3 -0.27 0.25 0.09 -0.04 2.70 2.73 3kqhA1 PHE 422 H 0.10 0.20 0.31 -0.55 8.34 8.41 3kqhA1 PHE 422 HA -0.06 0.22 0.84 -0.75 4.62 4.86 3kqhA1 PHE 422 HB2 -0.00 -0.02 -0.04 -0.04 3.15 3.04 3kqhA1 PHE 422 HB3 -0.03 0.00 0.06 -0.04 3.06 3.06 3kqhA1 PHE 422 HD2 -0.01 0.03 -0.29 -0.04 7.28 6.98 3kqhA1 PHE 422 HE2 0.09 -0.04 -0.13 -0.04 7.38 7.26 3kqhA1 PHE 422 HZ 0.23 -0.04 -0.13 -0.04 7.32 7.33 3kqhA1 ASP 423 H -0.02 0.67 0.39 -0.55 8.40 8.88 3kqhA1 ASP 423 HA -0.00 0.04 0.55 -0.75 4.63 4.47 3kqhA1 ASP 423 HB2 -0.31 0.13 0.18 -0.04 2.71 2.67 3kqhA1 ASP 423 HB3 -0.02 -0.02 0.13 -0.04 2.70 2.74 3kqhA1 SER 424 H 0.11 0.25 0.11 -0.55 8.46 8.39 3kqhA1 SER 424 HA 0.12 0.11 0.78 -0.75 4.49 4.74 3kqhA1 SER 424 HB2 0.10 -0.07 0.04 -0.04 3.95 3.98 3kqhA1 SER 424 HB3 0.18 0.09 -0.17 -0.04 3.93 3.99 3kqhA1 VAL 425 H 0.12 0.38 0.19 -0.55 8.24 8.39 3kqhA1 VAL 425 HA -0.01 0.26 0.97 -0.75 4.13 4.60 3kqhA1 VAL 425 HB 0.31 0.03 0.17 -0.04 2.12 2.59 3kqhA1 VAL 425 HG13 0.35 0.02 -0.27 -0.04 0.97 1.03 3kqhA1 VAL 425 HG23 0.08 -0.01 -0.23 -0.04 0.95 0.75 3kqhA1 ILE 426 H -0.06 0.62 0.31 -0.55 8.25 8.57 3kqhA1 ILE 426 HA -0.15 0.37 1.06 -0.75 4.18 4.71 3kqhA1 ILE 426 HB -0.20 -0.08 0.16 -0.04 1.89 1.73 3kqhA1 ILE 426 HG12 -0.20 0.04 -0.06 -0.04 1.49 1.22 3kqhA1 ILE 426 HG13 -0.13 -0.05 -0.16 -0.04 1.21 0.83 3kqhA1 ILE 426 HG23 -0.62 0.00 -0.18 -0.04 0.93 0.10 3kqhA1 ILE 426 HD13 -0.27 0.00 -0.13 -0.04 0.88 0.44 3kqhA1 ASP 427 H -0.07 0.70 0.35 -0.55 8.40 8.83 3kqhA1 ASP 427 HA 0.31 0.12 1.06 -0.75 4.63 5.38 3kqhA1 ASP 427 HB2 0.41 0.10 -0.10 -0.04 2.71 3.08 3kqhA1 ASP 427 HB3 0.15 0.01 0.09 -0.04 2.70 2.91 3kqhA1 CYS 428 H 0.12 0.35 0.22 -0.55 8.50 8.64 3kqhA1 CYS 428 HA -0.00 0.13 0.55 -0.75 4.58 4.50 3kqhA1 CYS 428 HB2 -1.91 -0.03 0.10 -0.04 2.97 1.09 3kqhA1 CYS 428 HB3 -1.05 0.14 0.16 -0.04 2.97 2.18 3kqhA1 ASN 429 H 0.03 0.03 -0.22 -0.55 8.53 7.83 3kqhA1 ASN 429 HA 0.03 -0.01 0.26 -0.75 4.76 4.29 3kqhA1 ASN 429 HB2 0.03 0.20 0.03 -0.04 2.88 3.11 3kqhA1 ASN 429 HB3 0.04 0.02 0.20 -0.04 2.79 3.01 3kqhA1 ASN 429 HD21 0.16 0.08 -0.01 -0.04 7.03 7.22 3kqhA1 ASN 429 HD22 0.11 -0.17 -0.14 -0.04 7.74 7.50 3kqhA1 THR 430 H -0.06 0.16 -0.13 -0.55 8.28 7.69 3kqhA1 THR 430 HA -0.02 0.20 0.78 -0.75 4.39 4.60 3kqhA1 THR 430 HB -0.04 -0.05 -0.07 -0.04 4.32 4.13 3kqhA1 THR 430 HG23 -0.08 0.08 -0.29 -0.04 1.22 0.90 3kqhA1 CYS 431 H 0.02 0.84 0.26 -0.55 8.50 9.07 3kqhA1 CYS 431 HA 0.03 0.14 0.93 -0.75 4.58 4.93 3kqhA1 CYS 431 HB2 0.02 0.10 -0.05 -0.04 2.97 2.99 3kqhA1 CYS 431 HB3 0.01 0.03 -0.02 -0.04 2.97 2.95 3kqhA1 VAL 432 H 0.04 0.15 0.20 -0.55 8.24 8.08 3kqhA1 VAL 432 HA 0.07 0.31 0.94 -0.75 4.13 4.69 3kqhA1 VAL 432 HB 0.02 -0.06 0.21 -0.04 2.12 2.25 3kqhA1 VAL 432 HG13 0.03 0.00 -0.11 -0.04 0.97 0.84 3kqhA1 VAL 432 HG23 0.06 -0.00 -0.04 -0.04 0.95 0.93 3kqhA1 THR 433 H 0.05 0.63 0.27 -0.55 8.28 8.68 3kqhA1 THR 433 HA 0.03 0.13 0.84 -0.75 4.39 4.63 3kqhA1 THR 433 HB 0.04 0.01 -0.20 -0.04 4.32 4.13 3kqhA1 THR 433 HG23 0.05 0.02 -0.26 -0.04 1.22 0.98 3kqhA1 GLN 434 H 0.06 0.12 0.18 -0.55 8.47 8.28 3kqhA1 GLN 434 HA 0.08 0.25 1.00 -0.75 4.36 4.93 3kqhA1 GLN 434 HB2 0.13 -0.08 0.05 -0.04 2.15 2.21 3kqhA1 GLN 434 HB3 0.17 0.05 -0.09 -0.04 2.02 2.11 3kqhA1 GLN 434 HG2 0.10 0.04 -0.15 -0.04 2.40 2.34 3kqhA1 GLN 434 HG3 0.06 -0.04 -0.04 -0.04 2.39 2.33 3kqhA1 GLN 434 HE21 -0.13 -0.02 -0.04 -0.04 6.97 6.74 3kqhA1 GLN 434 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 3kqhA1 THR 435 H 0.06 0.87 0.44 -0.55 8.28 9.10 3kqhA1 THR 435 HA 0.06 0.02 0.99 -0.75 4.39 4.71 3kqhA1 THR 435 HB 0.04 0.02 -0.09 -0.04 4.32 4.26 3kqhA1 THR 435 HG23 0.03 0.03 -0.02 -0.04 1.22 1.23 3kqhA1 VAL 436 H 0.02 0.07 0.25 -0.55 8.24 8.03 3kqhA1 VAL 436 HA 0.02 0.36 1.20 -0.75 4.13 4.96 3kqhA1 VAL 436 HB 0.12 -0.07 -0.01 -0.04 2.12 2.12 3kqhA1 VAL 436 HG13 0.06 -0.04 0.04 -0.04 0.97 1.00 3kqhA1 VAL 436 HG23 -0.07 0.02 -0.18 -0.04 0.95 0.68 3kqhA1 ASP 437 H -0.05 0.74 0.41 -0.55 8.40 8.95 3kqhA1 ASP 437 HA -0.27 0.16 0.92 -0.75 4.63 4.68 3kqhA1 ASP 437 HB2 -0.04 0.02 -0.13 -0.04 2.71 2.52 3kqhA1 ASP 437 HB3 -0.01 -0.01 0.14 -0.04 2.70 2.78 3kqhA1 PHE 438 H -0.33 0.23 0.07 -0.55 8.34 7.76 3kqhA1 PHE 438 HA 0.07 0.07 0.80 -0.75 4.62 4.81 3kqhA1 PHE 438 HB2 -0.11 0.05 0.25 -0.04 3.15 3.30 3kqhA1 PHE 438 HB3 -0.13 0.12 0.15 -0.04 3.06 3.16 3kqhA1 PHE 438 HD2 -0.16 0.04 -0.01 -0.04 7.28 7.11 3kqhA1 PHE 438 HE2 -0.51 -0.01 -0.06 -0.04 7.38 6.76 3kqhA1 PHE 438 HZ -0.63 -0.06 -0.06 -0.04 7.32 6.52 3kqhA1 SER 439 H 0.10 0.32 -0.08 -0.55 8.46 8.27 3kqhA1 SER 439 HA 0.05 0.11 0.38 -0.75 4.49 4.27 3kqhA1 SER 439 HB2 0.03 0.04 -0.07 -0.04 3.95 3.92 3kqhA1 SER 439 HB3 0.03 -0.03 -0.04 -0.04 3.93 3.86 3kqhA1 LEU 440 H 0.12 0.30 -0.30 -0.55 8.37 7.94 3kqhA1 LEU 440 HA 0.06 0.15 0.01 -0.75 4.35 3.81 3kqhA1 LEU 440 HB2 0.02 0.07 -0.07 -0.04 1.64 1.62 3kqhA1 LEU 440 HB3 0.02 0.03 0.12 -0.04 1.64 1.76 3kqhA1 LEU 440 HG 0.05 0.08 -0.25 -0.04 1.64 1.47 3kqhA1 LEU 440 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.84 3kqhA1 LEU 440 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 3kqhA1 ASP 441 H 0.03 -0.02 -0.63 -0.55 8.40 7.23 3kqhA1 ASP 441 HA 0.00 0.25 0.74 -0.75 4.63 4.87 3kqhA1 ASP 441 HB2 -0.00 -0.01 0.06 -0.04 2.71 2.71 3kqhA1 ASP 441 HB3 0.01 0.16 -0.17 -0.04 2.70 2.66 3kqhA1 PRO 442 HA -0.00 0.28 -0.20 -0.51 4.44 4.01 3kqhA1 PRO 442 HB2 -0.01 0.07 -0.06 -0.04 2.28 2.23 3kqhA1 PRO 442 HB3 -0.02 0.01 -0.04 -0.04 2.02 1.93 3kqhA1 PRO 442 HG2 -0.05 0.03 -0.17 -0.04 2.03 1.80 3kqhA1 PRO 442 HG3 -0.06 0.15 -0.02 -0.04 2.03 2.07 3kqhA1 PRO 442 HD2 -0.07 -0.03 0.01 -0.04 3.68 3.56 3kqhA1 PRO 442 HD3 -0.05 0.14 0.13 -0.04 3.65 3.82 3kqhA1 THR 443 H -0.01 0.12 -0.26 -0.55 8.28 7.58 3kqhA1 THR 443 HA 0.09 0.30 0.94 -0.75 4.39 4.97 3kqhA1 THR 443 HB 0.19 -0.01 0.05 -0.04 4.32 4.51 3kqhA1 THR 443 HG23 0.01 0.03 -0.20 -0.04 1.22 1.02 3kqhA1 PHE 444 H -0.21 0.20 0.19 -0.55 8.34 7.96 3kqhA1 PHE 444 HA 0.14 0.16 1.15 -0.75 4.62 5.31 3kqhA1 PHE 444 HB2 0.20 -0.05 0.05 -0.04 3.15 3.31 3kqhA1 PHE 444 HB3 0.40 0.07 -0.11 -0.04 3.06 3.38 3kqhA1 PHE 444 HD2 0.26 0.02 -0.23 -0.04 7.28 7.30 3kqhA1 PHE 444 HE2 0.08 0.03 -0.12 -0.04 7.38 7.33 3kqhA1 PHE 444 HZ -0.22 0.00 -0.11 -0.04 7.32 6.96 3kqhA1 THR 445 H 0.28 0.46 0.35 -0.55 8.28 8.82 3kqhA1 THR 445 HA 0.10 0.23 1.04 -0.75 4.39 5.01 3kqhA1 THR 445 HB 0.06 -0.04 0.18 -0.04 4.32 4.48 3kqhA1 THR 445 HG23 0.05 -0.00 -0.17 -0.04 1.22 1.05 3kqhA1 ILE 446 H 0.10 0.78 0.36 -0.55 8.25 8.94 3kqhA1 ILE 446 HA 0.06 0.22 1.13 -0.75 4.18 4.84 3kqhA1 ILE 446 HB -0.13 0.04 0.17 -0.04 1.89 1.93 3kqhA1 ILE 446 HG12 -0.01 -0.05 -0.06 -0.04 1.49 1.33 3kqhA1 ILE 446 HG13 0.28 -0.04 -0.23 -0.04 1.21 1.18 3kqhA1 ILE 446 HG23 -0.13 -0.02 -0.21 -0.04 0.93 0.53 3kqhA1 ILE 446 HD13 -0.66 -0.00 -0.08 -0.04 0.88 0.10 3kqhA1 GLU 447 H 0.05 0.63 0.33 -0.55 8.60 9.06 3kqhA1 GLU 447 HA 0.05 0.13 0.86 -0.75 4.29 4.57 3kqhA1 GLU 447 HB2 0.04 0.06 -0.00 -0.04 2.09 2.14 3kqhA1 GLU 447 HB3 0.04 0.03 -0.14 -0.04 1.99 1.88 3kqhA1 GLU 447 HG2 0.03 0.01 -0.09 -0.04 2.34 2.26 3kqhA1 GLU 447 HG3 0.04 -0.05 -0.10 -0.04 2.34 2.18 3kqhA1 THR 448 H 0.05 0.17 0.16 -0.55 8.28 8.11 3kqhA1 THR 448 HA 0.06 0.17 0.93 -0.75 4.39 4.79 3kqhA1 THR 448 HB 0.05 -0.03 -0.05 -0.04 4.32 4.24 3kqhA1 THR 448 HG23 0.05 -0.01 0.06 -0.04 1.22 1.28 3kqhA1 THR 449 H 0.05 0.73 0.41 -0.55 8.28 8.92 3kqhA1 THR 449 HA 0.05 0.16 0.88 -0.75 4.39 4.72 3kqhA1 THR 449 HB 0.04 -0.09 0.22 -0.04 4.32 4.45 3kqhA1 THR 449 HG23 0.04 -0.00 -0.27 -0.04 1.22 0.94 3kqhA1 THR 450 H 0.05 0.14 0.19 -0.55 8.28 8.11 3kqhA1 THR 450 HA 0.08 0.28 1.02 -0.75 4.39 5.02 3kqhA1 THR 450 HB 0.04 -0.05 0.06 -0.04 4.32 4.34 3kqhA1 THR 450 HG23 0.20 -0.01 -0.13 -0.04 1.22 1.23 3kqhA1 VAL 451 H 0.03 0.20 0.23 -0.55 8.24 8.16 3kqhA1 VAL 451 HA 0.02 0.08 0.46 -0.75 4.13 3.94 3kqhA1 VAL 451 HB 0.03 0.18 0.01 -0.04 2.12 2.30 3kqhA1 VAL 451 HG13 0.03 -0.01 -0.25 -0.04 0.97 0.69 3kqhA1 VAL 451 HG23 0.02 0.04 -0.02 -0.04 0.95 0.96 3kqhA1 PRO 452 HA 0.00 0.23 0.63 -0.51 4.44 4.80 3kqhA1 PRO 452 HB2 0.01 0.07 0.02 -0.04 2.28 2.34 3kqhA1 PRO 452 HB3 0.01 0.06 0.15 -0.04 2.02 2.20 3kqhA1 PRO 452 HG2 0.01 0.01 0.10 -0.04 2.03 2.10 3kqhA1 PRO 452 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 3kqhA1 PRO 452 HD2 0.02 0.09 0.24 -0.04 3.68 3.98 3kqhA1 PRO 452 HD3 0.01 0.13 0.17 -0.04 3.65 3.92 3kqhA1 GLN 453 H 0.00 0.27 -0.02 -0.55 8.47 8.17 3kqhA1 GLN 453 HA 0.00 0.00 0.35 -0.75 4.36 3.96 3kqhA1 GLN 453 HB2 -0.02 -0.09 0.02 -0.04 2.15 2.02 3kqhA1 GLN 453 HB3 -0.01 -0.07 -0.14 -0.04 2.02 1.76 3kqhA1 GLN 453 HG2 0.01 0.08 0.01 -0.04 2.40 2.47 3kqhA1 GLN 453 HG3 0.00 0.07 -0.24 -0.04 2.39 2.19 3kqhA1 GLN 453 HE21 0.00 0.07 -0.19 -0.04 6.97 6.82 3kqhA1 GLN 453 HE22 -0.03 -0.07 -0.23 -0.04 7.69 7.32 3kqhA1 ASP 454 H -0.00 -0.04 0.17 -0.55 8.40 7.98 3kqhA1 ASP 454 HA -0.00 0.34 0.85 -0.75 4.63 5.07 3kqhA1 ASP 454 HB2 0.01 0.17 -0.03 -0.04 2.71 2.81 3kqhA1 ASP 454 HB3 0.02 0.08 0.02 -0.04 2.70 2.77 3kqhA1 ALA 455 H -0.01 0.46 0.16 -0.55 8.40 8.46 3kqhA1 ALA 455 HA -0.04 0.07 0.32 -0.75 4.34 3.94 3kqhA1 ALA 455 HB3 -0.04 0.03 0.01 -0.04 1.41 1.37 3kqhA1 VAL 456 H -0.02 0.10 -0.11 -0.55 8.24 7.66 3kqhA1 VAL 456 HA -0.07 0.09 0.31 -0.75 4.13 3.71 3kqhA1 VAL 456 HB 0.02 -0.08 0.07 -0.04 2.12 2.10 3kqhA1 VAL 456 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 3kqhA1 VAL 456 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 3kqhA1 SER 457 H -0.02 0.03 -0.23 -0.55 8.46 7.70 3kqhA1 SER 457 HA -0.06 0.04 0.35 -0.75 4.49 4.07 3kqhA1 SER 457 HB2 -0.02 -0.03 0.11 -0.04 3.95 3.96 3kqhA1 SER 457 HB3 -0.03 0.03 0.15 -0.04 3.93 4.04 3kqhA1 ARG 458 H -0.04 0.58 -0.13 -0.55 8.46 8.32 3kqhA1 ARG 458 HA -0.02 -0.04 0.34 -0.75 4.34 3.86 3kqhA1 ARG 458 HB2 -0.02 0.03 -0.02 -0.04 1.90 1.84 3kqhA1 ARG 458 HB3 -0.06 0.04 0.07 -0.04 1.80 1.81 3kqhA1 ARG 458 HG2 -0.11 -0.00 -0.13 -0.04 1.67 1.39 3kqhA1 ARG 458 HG3 0.07 -0.07 0.00 -0.04 1.67 1.64 3kqhA1 ARG 458 HD2 -0.02 0.06 -0.06 -0.04 3.22 3.15 3kqhA1 ARG 458 HD3 -0.06 -0.08 -0.07 -0.04 3.22 2.97 3kqhA1 SER 459 H -0.08 0.80 -0.04 -0.55 8.46 8.59 3kqhA1 SER 459 HA -0.12 0.04 0.33 -0.75 4.49 3.99 3kqhA1 SER 459 HB2 -0.07 0.00 0.11 -0.04 3.95 3.95 3kqhA1 SER 459 HB3 -0.06 -0.02 -0.02 -0.04 3.93 3.78 3kqhA1 GLN 460 H -0.06 0.67 -0.03 -0.55 8.47 8.50 3kqhA1 GLN 460 HA -0.02 0.01 0.38 -0.75 4.36 3.98 3kqhA1 GLN 460 HB2 -0.06 0.07 0.13 -0.04 2.15 2.26 3kqhA1 GLN 460 HB3 -0.01 -0.04 -0.03 -0.04 2.02 1.90 3kqhA1 GLN 460 HG2 0.00 -0.04 0.02 -0.04 2.40 2.35 3kqhA1 GLN 460 HG3 -0.02 0.14 0.06 -0.04 2.39 2.53 3kqhA1 GLN 460 HE21 0.11 -0.06 -0.02 -0.04 6.97 6.96 3kqhA1 GLN 460 HE22 0.09 -0.02 -0.02 -0.04 7.69 7.71 3kqhA1 ARG 461 H -0.11 0.60 -0.10 -0.55 8.46 8.29 3kqhA1 ARG 461 HA 0.04 0.04 0.45 -0.75 4.34 4.12 3kqhA1 ARG 461 HB2 -0.06 0.07 0.13 -0.04 1.90 2.00 3kqhA1 ARG 461 HB3 0.06 -0.03 -0.05 -0.04 1.80 1.74 3kqhA1 ARG 461 HG2 -1.56 -0.00 -0.03 -0.04 1.67 0.03 3kqhA1 ARG 461 HG3 -0.39 0.08 0.04 -0.04 1.67 1.36 3kqhA1 ARG 461 HD2 -0.18 -0.03 -0.11 -0.04 3.22 2.85 3kqhA1 ARG 461 HD3 -0.39 -0.04 -0.04 -0.04 3.22 2.71 3kqhA1 ARG 462 H -0.17 0.70 0.00 -0.55 8.46 8.44 3kqhA1 ARG 462 HA -0.17 0.00 0.35 -0.75 4.34 3.78 3kqhA1 ARG 462 HB2 -1.25 -0.05 0.07 -0.04 1.90 0.63 3kqhA1 ARG 462 HB3 -0.39 0.09 0.05 -0.04 1.80 1.51 3kqhA1 ARG 462 HG2 -0.29 0.03 -0.07 -0.04 1.67 1.30 3kqhA1 ARG 462 HG3 -0.93 -0.06 -0.01 -0.04 1.67 0.63 3kqhA1 ARG 462 HD2 -0.19 -0.05 -0.09 -0.04 3.22 2.85 3kqhA1 ARG 462 HD3 -0.52 -0.02 -0.09 -0.04 3.22 2.54 3kqhA1 GLY 463 H -0.04 0.27 -0.71 -0.55 8.43 7.40 3kqhA1 GLY 463 HA2 -0.10 0.10 0.46 -0.51 4.01 3.95 3kqhA1 GLY 463 HA3 -0.02 -0.04 0.29 -0.51 4.01 3.74 3kqhA1 ARG 464 H 0.11 0.50 -0.39 -0.55 8.46 8.13 3kqhA1 ARG 464 HA 0.13 -0.01 0.51 -0.75 4.34 4.22 3kqhA1 ARG 464 HB2 0.21 0.10 0.03 -0.04 1.90 2.20 3kqhA1 ARG 464 HB3 0.33 -0.09 0.10 -0.04 1.80 2.10 3kqhA1 ARG 464 HG2 0.29 0.22 0.16 -0.04 1.67 2.30 3kqhA1 ARG 464 HG3 0.39 -0.07 0.02 -0.04 1.67 1.96 3kqhA1 ARG 464 HD2 0.15 0.02 -0.13 -0.04 3.22 3.22 3kqhA1 ARG 464 HD3 0.21 -0.08 -0.04 -0.04 3.22 3.28 3kqhA1 THR 465 H 0.03 0.34 -0.48 -0.55 8.28 7.63 3kqhA1 THR 465 HA 0.08 -0.01 0.90 -0.75 4.39 4.60 3kqhA1 THR 465 HB 0.15 -0.02 -0.27 -0.04 4.32 4.14 3kqhA1 THR 465 HG23 0.08 0.09 -0.13 -0.04 1.22 1.22 3kqhA1 GLY 466 H -0.00 0.24 0.12 -0.55 8.43 8.24 3kqhA1 GLY 466 HA2 -0.02 0.36 0.34 -0.51 4.01 4.18 3kqhA1 GLY 466 HA3 -0.13 0.04 0.42 -0.51 4.01 3.83 3kqhA1 ARG 467 H -0.03 0.08 -0.08 -0.55 8.46 7.87 3kqhA1 ARG 467 HA -0.00 0.14 0.76 -0.75 4.34 4.48 3kqhA1 ARG 467 HB2 -0.05 -0.02 0.13 -0.04 1.90 1.92 3kqhA1 ARG 467 HB3 -0.03 -0.00 -0.00 -0.04 1.80 1.72 3kqhA1 ARG 467 HG2 -0.02 0.05 -0.13 -0.04 1.67 1.53 3kqhA1 ARG 467 HG3 -0.03 0.02 -0.37 -0.04 1.67 1.24 3kqhA1 ARG 467 HD2 -0.05 -0.17 0.02 -0.04 3.22 2.98 3kqhA1 ARG 467 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.08 3kqhA1 GLY 468 H 0.02 0.23 0.08 -0.55 8.43 8.22 3kqhA1 GLY 468 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 3kqhA1 GLY 468 HA3 -0.01 0.12 0.50 -0.51 4.01 4.11 3kqhA1 ARG 469 H -0.00 0.11 -0.91 -0.55 8.46 7.11 3kqhA1 ARG 469 HA 0.01 0.13 0.65 -0.75 4.34 4.37 3kqhA1 ARG 469 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.91 3kqhA1 ARG 469 HB3 -0.01 0.04 -0.16 -0.04 1.80 1.63 3kqhA1 ARG 469 HG2 -0.02 0.05 -0.20 -0.04 1.67 1.46 3kqhA1 ARG 469 HG3 -0.01 0.07 -0.31 -0.04 1.67 1.37 3kqhA1 ARG 469 HD2 -0.02 0.00 -0.05 -0.04 3.22 3.10 3kqhA1 ARG 469 HD3 -0.03 -0.01 -0.09 -0.04 3.22 3.05 3kqhA1 MET 470 H 0.01 0.08 0.13 -0.55 8.47 8.15 3kqhA1 MET 470 HA 0.03 0.21 0.60 -0.75 4.52 4.61 3kqhA1 MET 470 HB2 0.02 -0.08 0.16 -0.04 2.15 2.21 3kqhA1 MET 470 HB3 0.02 -0.02 0.12 -0.04 2.03 2.12 3kqhA1 MET 470 HG2 0.03 -0.06 -0.00 -0.04 2.63 2.55 3kqhA1 MET 470 HG3 0.04 0.14 -0.02 -0.04 2.56 2.68 3kqhA1 MET 470 HE3 0.04 -0.00 -0.06 -0.04 2.10 2.04 3kqhA1 GLY 471 H 0.03 0.95 0.60 -0.55 8.43 9.46 3kqhA1 GLY 471 HA2 0.04 0.30 1.04 -0.51 4.01 4.88 3kqhA1 GLY 471 HA3 0.03 -0.12 0.37 -0.51 4.01 3.78 3kqhA1 ILE 472 H 0.09 0.31 0.32 -0.55 8.25 8.42 3kqhA1 ILE 472 HA 0.10 0.28 1.11 -0.75 4.18 4.92 3kqhA1 ILE 472 HB 0.08 -0.10 0.16 -0.04 1.89 1.99 3kqhA1 ILE 472 HG12 0.06 0.05 -0.15 -0.04 1.49 1.41 3kqhA1 ILE 472 HG13 0.06 0.05 -0.18 -0.04 1.21 1.10 3kqhA1 ILE 472 HG23 0.05 0.01 0.03 -0.04 0.93 0.97 3kqhA1 ILE 472 HD13 0.06 -0.01 -0.03 -0.04 0.88 0.86 3kqhA1 TYR 473 H 0.19 0.50 0.23 -0.55 8.29 8.66 3kqhA1 TYR 473 HA 0.08 0.24 1.07 -0.75 4.56 5.20 3kqhA1 TYR 473 HB2 0.07 0.08 -0.14 -0.04 3.06 3.02 3kqhA1 TYR 473 HB3 0.11 -0.10 0.07 -0.04 2.98 3.02 3kqhA1 TYR 473 HD2 0.09 0.02 0.00 -0.04 7.15 7.23 3kqhA1 TYR 473 HE2 0.00 -0.02 -0.13 -0.04 6.85 6.66 3kqhA1 ARG 474 H -0.13 0.57 0.26 -0.55 8.46 8.61 3kqhA1 ARG 474 HA -0.23 0.59 1.07 -0.75 4.34 5.01 3kqhA1 ARG 474 HB2 -0.20 -0.12 0.16 -0.04 1.90 1.71 3kqhA1 ARG 474 HB3 -0.23 0.05 0.03 -0.04 1.80 1.61 3kqhA1 ARG 474 HG2 -0.11 0.08 -0.04 -0.04 1.67 1.56 3kqhA1 ARG 474 HG3 -0.06 -0.12 -0.13 -0.04 1.67 1.33 3kqhA1 ARG 474 HD2 -0.14 -0.05 -0.10 -0.04 3.22 2.89 3kqhA1 ARG 474 HD3 -0.14 -0.00 -0.04 -0.04 3.22 2.99 3kqhA1 PHE 475 H -0.61 0.31 0.22 -0.55 8.34 7.70 3kqhA1 PHE 475 HA -0.24 0.22 1.01 -0.75 4.62 4.86 3kqhA1 PHE 475 HB2 -0.05 -0.12 0.14 -0.04 3.15 3.08 3kqhA1 PHE 475 HB3 -0.36 0.01 -0.01 -0.04 3.06 2.65 3kqhA1 PHE 475 HD2 -0.14 -0.01 -0.34 -0.04 7.28 6.75 3kqhA1 PHE 475 HE2 0.03 -0.04 -0.26 -0.04 7.38 7.07 3kqhA1 PHE 475 HZ 0.02 -0.00 -0.12 -0.04 7.32 7.18 3kqhA1 VAL 476 H 0.19 0.10 0.19 -0.55 8.24 8.18 3kqhA1 VAL 476 HA 0.02 0.13 0.88 -0.75 4.13 4.42 3kqhA1 VAL 476 HB 0.11 0.09 0.01 -0.04 2.12 2.29 3kqhA1 VAL 476 HG13 0.14 0.01 0.05 -0.04 0.97 1.12 3kqhA1 VAL 476 HG23 0.30 0.06 -0.05 -0.04 0.95 1.21 3kqhA1 THR 477 H 0.29 0.06 0.12 -0.55 8.28 8.20 3kqhA1 THR 477 HA 0.16 0.21 0.82 -0.75 4.39 4.83 3kqhA1 THR 477 HB 0.09 -0.02 0.04 -0.04 4.32 4.39 3kqhA1 THR 477 HG23 0.06 -0.00 -0.13 -0.04 1.22 1.10 3kqhA1 PRO 478 HA -0.22 0.11 0.57 -0.51 4.44 4.39 3kqhA1 PRO 478 HB2 0.04 0.05 -0.00 -0.04 2.28 2.33 3kqhA1 PRO 478 HB3 0.22 0.02 0.06 -0.04 2.02 2.28 3kqhA1 PRO 478 HG2 0.06 -0.17 0.18 -0.04 2.03 2.06 3kqhA1 PRO 478 HG3 0.10 0.07 0.09 -0.04 2.03 2.24 3kqhA1 PRO 478 HD2 0.11 0.11 0.24 -0.04 3.68 4.09 3kqhA1 PRO 478 HD3 0.20 0.17 0.11 -0.04 3.65 4.08 3kqhA1 GLY 479 H 0.03 0.03 0.03 -0.55 8.43 7.97 3kqhA1 GLY 479 HA2 -0.01 0.08 0.32 -0.51 4.01 3.89 3kqhA1 GLY 479 HA3 0.01 -0.03 0.32 -0.51 4.01 3.80 3kqhA1 GLU 480 H -0.01 0.22 0.11 -0.55 8.60 8.39 3kqhA1 GLU 480 HA -0.00 0.11 0.38 -0.75 4.29 4.03 3kqhA1 GLU 480 HB2 -0.02 -0.10 -0.17 -0.04 2.09 1.76 3kqhA1 GLU 480 HB3 -0.02 0.23 -0.03 -0.04 1.99 2.13 3kqhA1 GLU 480 HG2 -0.04 0.12 -0.28 -0.04 2.34 2.10 3kqhA1 GLU 480 HG3 -0.02 -0.02 -0.05 -0.04 2.34 2.21 3kqhA1 ARG 481 H 0.00 0.43 0.18 -0.55 8.46 8.52 3kqhA1 ARG 481 HA 0.00 0.15 0.65 -0.75 4.34 4.39 3kqhA1 ARG 481 HB2 0.01 -0.01 0.05 -0.04 1.90 1.91 3kqhA1 ARG 481 HB3 0.01 -0.02 0.02 -0.04 1.80 1.78 3kqhA1 ARG 481 HG2 0.01 0.17 -0.21 -0.04 1.67 1.60 3kqhA1 ARG 481 HG3 0.01 0.02 0.06 -0.04 1.67 1.72 3kqhA1 ARG 481 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.16 3kqhA1 ARG 481 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.17 3kqhA1 PRO 482 HA -0.01 0.12 0.50 -0.51 4.44 4.54 3kqhA1 PRO 482 HB2 -0.00 -0.01 0.05 -0.04 2.28 2.28 3kqhA1 PRO 482 HB3 -0.01 0.10 0.06 -0.04 2.02 2.13 3kqhA1 PRO 482 HG2 -0.00 0.04 0.09 -0.04 2.03 2.11 3kqhA1 PRO 482 HG3 -0.01 0.09 0.08 -0.04 2.03 2.16 3kqhA1 PRO 482 HD2 0.00 0.06 0.22 -0.04 3.68 3.92 3kqhA1 PRO 482 HD3 -0.00 0.21 0.33 -0.04 3.65 4.14 3kqhA1 SER 483 H -0.01 0.31 0.32 -0.55 8.46 8.53 3kqhA1 SER 483 HA 0.03 0.07 0.68 -0.75 4.49 4.52 3kqhA1 SER 483 HB2 0.03 0.05 0.14 -0.04 3.95 4.13 3kqhA1 SER 483 HB3 -0.00 -0.32 0.21 -0.04 3.93 3.77 3kqhA1 GLY 484 H 0.08 0.06 0.27 -0.55 8.43 8.29 3kqhA1 GLY 484 HA2 0.10 0.09 0.35 -0.51 4.01 4.04 3kqhA1 GLY 484 HA3 0.05 0.17 1.03 -0.51 4.01 4.75 3kqhA1 MET 485 H 0.09 0.05 0.24 -0.55 8.47 8.31 3kqhA1 MET 485 HA 0.05 0.40 0.98 -0.75 4.52 5.20 3kqhA1 MET 485 HB2 0.03 -0.05 0.04 -0.04 2.15 2.12 3kqhA1 MET 485 HB3 -0.02 0.02 0.07 -0.04 2.03 2.06 3kqhA1 MET 485 HG2 0.00 0.13 -0.14 -0.04 2.63 2.58 3kqhA1 MET 485 HG3 0.02 -0.07 -0.49 -0.04 2.56 1.97 3kqhA1 MET 485 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 3kqhA1 PHE 486 H -0.27 0.62 0.31 -0.55 8.34 8.45 3kqhA1 PHE 486 HA 0.02 0.10 0.80 -0.75 4.62 4.78 3kqhA1 PHE 486 HB2 0.00 -0.07 0.17 -0.04 3.15 3.21 3kqhA1 PHE 486 HB3 0.01 0.01 -0.05 -0.04 3.06 3.00 3kqhA1 PHE 486 HD2 0.03 -0.02 -0.23 -0.04 7.28 7.02 3kqhA1 PHE 486 HE2 0.09 0.11 -0.30 -0.04 7.38 7.24 3kqhA1 PHE 486 HZ -0.03 0.05 -0.18 -0.04 7.32 7.12 3kqhA1 ASP 487 H 0.19 0.12 0.20 -0.55 8.40 8.35 3kqhA1 ASP 487 HA 0.03 0.18 0.64 -0.75 4.63 4.73 3kqhA1 ASP 487 HB2 0.09 0.13 0.21 -0.04 2.71 3.09 3kqhA1 ASP 487 HB3 0.12 -0.01 0.20 -0.04 2.70 2.97 3kqhA1 SER 488 H 0.14 0.22 0.27 -0.55 8.46 8.55 3kqhA1 SER 488 HA 0.29 0.15 0.47 -0.75 4.49 4.64 3kqhA1 SER 488 HB2 0.43 0.09 0.17 -0.04 3.95 4.60 3kqhA1 SER 488 HB3 0.36 -0.01 0.18 -0.04 3.93 4.42 3kqhA1 SER 489 H 0.17 0.08 -0.19 -0.55 8.46 7.98 3kqhA1 SER 489 HA 0.03 0.09 0.30 -0.75 4.49 4.15 3kqhA1 SER 489 HB2 0.18 0.03 -0.14 -0.04 3.95 3.97 3kqhA1 SER 489 HB3 0.10 -0.01 -0.17 -0.04 3.93 3.81 3kqhA1 VAL 490 H 0.17 0.38 -0.46 -0.55 8.24 7.78 3kqhA1 VAL 490 HA -0.00 -0.01 0.41 -0.75 4.13 3.78 3kqhA1 VAL 490 HB 0.38 0.21 0.05 -0.04 2.12 2.71 3kqhA1 VAL 490 HG13 -0.24 -0.00 -0.17 -0.04 0.97 0.51 3kqhA1 VAL 490 HG23 0.12 -0.02 0.09 -0.04 0.95 1.10 3kqhA1 LEU 491 H 0.16 0.33 -0.14 -0.55 8.37 8.17 3kqhA1 LEU 491 HA -0.01 0.07 0.36 -0.75 4.35 4.01 3kqhA1 LEU 491 HB2 0.28 0.12 0.07 -0.04 1.64 2.07 3kqhA1 LEU 491 HB3 0.31 -0.01 -0.03 -0.04 1.64 1.87 3kqhA1 LEU 491 HG 0.32 0.01 0.03 -0.04 1.64 1.95 3kqhA1 LEU 491 HD13 0.31 0.01 -0.02 -0.04 0.93 1.18 3kqhA1 LEU 491 HD23 0.21 0.01 -0.08 -0.04 0.89 0.99 3kqhA1 CYS 492 H -0.43 0.34 -0.34 -0.55 8.50 7.52 3kqhA1 CYS 492 HA -0.73 0.05 0.40 -0.75 4.58 3.54 3kqhA1 CYS 492 HB2 -2.55 0.00 0.05 -0.04 2.97 0.43 3kqhA1 CYS 492 HB3 -0.47 0.25 0.15 -0.04 2.97 2.86 3kqhA1 GLU 493 H -0.06 0.38 -0.24 -0.55 8.60 8.13 3kqhA1 GLU 493 HA -0.12 -0.05 0.39 -0.75 4.29 3.76 3kqhA1 GLU 493 HB2 -0.15 0.24 0.22 -0.04 2.09 2.37 3kqhA1 GLU 493 HB3 -0.25 -0.10 0.10 -0.04 1.99 1.69 3kqhA1 GLU 493 HG2 -0.94 -0.08 0.05 -0.04 2.34 1.33 3kqhA1 GLU 493 HG3 -0.00 0.29 0.09 -0.04 2.34 2.68 3kqhA1 CYS 494 H -0.16 0.42 -0.32 -0.55 8.50 7.89 3kqhA1 CYS 494 HA -0.14 -0.01 0.42 -0.75 4.58 4.10 3kqhA1 CYS 494 HB2 -0.29 0.20 0.17 -0.04 2.97 3.00 3kqhA1 CYS 494 HB3 -0.31 0.02 -0.03 -0.04 2.97 2.61 3kqhA1 TYR 495 H -0.25 0.51 -0.04 -0.55 8.29 7.95 3kqhA1 TYR 495 HA -0.33 0.07 0.41 -0.75 4.56 3.95 3kqhA1 TYR 495 HB2 -1.18 0.08 0.12 -0.04 3.06 2.04 3kqhA1 TYR 495 HB3 -1.44 0.01 -0.04 -0.04 2.98 1.47 3kqhA1 TYR 495 HD2 -0.24 0.09 -0.05 -0.04 7.15 6.91 3kqhA1 TYR 495 HE2 0.08 0.05 -0.07 -0.04 6.85 6.87 3kqhA1 ASP 496 H -0.23 0.49 -0.25 -0.55 8.40 7.87 3kqhA1 ASP 496 HA 0.14 0.05 0.41 -0.75 4.63 4.47 3kqhA1 ASP 496 HB2 0.33 0.14 0.11 -0.04 2.71 3.25 3kqhA1 ASP 496 HB3 0.08 0.12 0.17 -0.04 2.70 3.03 3kqhA1 ALA 497 H -0.02 0.65 -0.06 -0.55 8.40 8.43 3kqhA1 ALA 497 HA 0.28 -0.01 0.42 -0.75 4.34 4.28 3kqhA1 ALA 497 HB3 0.10 0.01 0.08 -0.04 1.41 1.56 3kqhA1 GLY 498 H -0.02 0.72 -0.15 -0.55 8.43 8.43 3kqhA1 GLY 498 HA2 0.24 -0.02 0.35 -0.51 4.01 4.07 3kqhA1 GLY 498 HA3 0.00 0.09 0.24 -0.51 4.01 3.83 3kqhA1 CYS 499 H -0.11 0.34 -0.44 -0.55 8.50 7.75 3kqhA1 CYS 499 HA -0.10 0.16 0.54 -0.75 4.58 4.43 3kqhA1 CYS 499 HB2 -0.51 -0.01 0.19 -0.04 2.97 2.60 3kqhA1 CYS 499 HB3 -1.03 -0.06 -0.03 -0.04 2.97 1.81 3kqhA1 ALA 500 H -0.02 0.63 0.10 -0.55 8.40 8.56 3kqhA1 ALA 500 HA -0.03 0.15 0.63 -0.75 4.34 4.34 3kqhA1 ALA 500 HB3 -0.20 -0.05 0.02 -0.04 1.41 1.13 3kqhA1 TRP 501 H -0.05 0.64 0.02 -0.55 7.97 8.04 3kqhA1 TRP 501 HA -0.17 0.30 1.20 -0.75 4.62 5.19 3kqhA1 TRP 501 HB2 -1.14 0.02 0.06 -0.04 3.23 2.13 3kqhA1 TRP 501 HB3 -0.71 -0.01 -0.04 -0.04 3.23 2.42 3kqhA1 TRP 501 HD1 -0.22 -0.09 0.03 -0.04 7.22 6.91 3kqhA1 TRP 501 HE1 -0.09 -0.04 -0.04 -0.04 10.20 9.99 3kqhA1 TRP 501 HE3 -0.12 0.04 0.02 -0.04 7.59 7.49 3kqhA1 TRP 501 HZ2 -0.05 0.07 0.03 -0.04 7.44 7.46 3kqhA1 TRP 501 HZ3 -0.03 0.02 -0.03 -0.04 7.13 7.05 3kqhA1 TRP 501 HH2 -0.03 0.07 -0.11 -0.04 7.19 7.08 3kqhA1 TYR 502 H -0.02 0.27 0.06 -0.55 8.29 8.06 3kqhA1 TYR 502 HA 0.08 0.26 0.73 -0.75 4.56 4.88 3kqhA1 TYR 502 HB2 0.02 -0.05 0.04 -0.04 3.06 3.03 3kqhA1 TYR 502 HB3 0.01 0.09 0.03 -0.04 2.98 3.07 3kqhA1 TYR 502 HD2 0.04 0.07 -0.34 -0.04 7.15 6.89 3kqhA1 TYR 502 HE2 -0.03 -0.03 -0.12 -0.04 6.85 6.63 3kqhA1 GLU 503 H 0.06 0.10 -0.46 -0.55 8.60 7.76 3kqhA1 GLU 503 HA 0.04 0.05 0.25 -0.75 4.29 3.87 3kqhA1 GLU 503 HB2 0.06 0.09 -0.19 -0.04 2.09 2.01 3kqhA1 GLU 503 HB3 0.04 -0.06 0.16 -0.04 1.99 2.09 3kqhA1 GLU 503 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.31 3kqhA1 GLU 503 HG3 0.05 0.04 -0.14 -0.04 2.34 2.25 3kqhA1 LEU 504 H 0.05 0.72 -0.17 -0.55 8.37 8.43 3kqhA1 LEU 504 HA 0.03 0.13 0.88 -0.75 4.35 4.63 3kqhA1 LEU 504 HB2 0.02 -0.14 -0.02 -0.04 1.64 1.46 3kqhA1 LEU 504 HB3 0.00 -0.11 -0.07 -0.04 1.64 1.43 3kqhA1 LEU 504 HG 0.11 0.20 -0.16 -0.04 1.64 1.75 3kqhA1 LEU 504 HD13 -0.01 -0.05 -0.09 -0.04 0.93 0.74 3kqhA1 LEU 504 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 3kqhA1 THR 505 H 0.02 0.10 0.11 -0.55 8.28 7.96 3kqhA1 THR 505 HA 0.02 0.22 0.44 -0.75 4.39 4.31 3kqhA1 THR 505 HB 0.03 0.06 0.13 -0.04 4.32 4.50 3kqhA1 THR 505 HG23 0.02 0.05 0.03 -0.04 1.22 1.28 3kqhA1 PRO 506 HA 0.19 0.07 0.42 -0.51 4.44 4.62 3kqhA1 PRO 506 HB2 0.08 0.01 0.04 -0.04 2.28 2.37 3kqhA1 PRO 506 HB3 0.09 0.04 0.06 -0.04 2.02 2.17 3kqhA1 PRO 506 HG2 0.08 0.13 -0.26 -0.04 2.03 1.94 3kqhA1 PRO 506 HG3 0.08 0.07 -0.08 -0.04 2.03 2.06 3kqhA1 PRO 506 HD2 0.04 0.08 0.17 -0.04 3.68 3.93 3kqhA1 PRO 506 HD3 0.02 0.22 0.15 -0.04 3.65 4.00 3kqhA1 ALA 507 H 0.07 0.18 -0.17 -0.55 8.40 7.93 3kqhA1 ALA 507 HA 0.10 0.07 0.36 -0.75 4.34 4.11 3kqhA1 ALA 507 HB3 0.05 0.03 0.01 -0.04 1.41 1.45 3kqhA1 GLU 508 H 0.04 0.06 -0.36 -0.55 8.60 7.79 3kqhA1 GLU 508 HA 0.02 0.09 0.39 -0.75 4.29 4.03 3kqhA1 GLU 508 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 3kqhA1 GLU 508 HB3 0.00 0.10 0.01 -0.04 1.99 2.06 3kqhA1 GLU 508 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 3kqhA1 GLU 508 HG3 0.02 -0.10 0.04 -0.04 2.34 2.26 3kqhA1 THR 509 H 0.01 0.54 -0.23 -0.55 8.28 8.04 3kqhA1 THR 509 HA -0.11 0.04 0.31 -0.75 4.39 3.87 3kqhA1 THR 509 HB -0.09 0.16 0.07 -0.04 4.32 4.42 3kqhA1 THR 509 HG23 -0.75 -0.04 -0.26 -0.04 1.22 0.13 3kqhA1 SER 510 H 0.08 0.42 -0.40 -0.55 8.46 8.02 3kqhA1 SER 510 HA 0.07 -0.07 0.36 -0.75 4.49 4.10 3kqhA1 SER 510 HB2 0.12 0.25 0.14 -0.04 3.95 4.42 3kqhA1 SER 510 HB3 0.12 -0.05 -0.06 -0.04 3.93 3.90 3kqhA1 VAL 511 H 0.03 0.43 -0.24 -0.55 8.24 7.91 3kqhA1 VAL 511 HA 0.03 0.01 0.38 -0.75 4.13 3.80 3kqhA1 VAL 511 HB 0.01 0.19 0.18 -0.04 2.12 2.46 3kqhA1 VAL 511 HG13 0.01 0.00 -0.11 -0.04 0.97 0.84 3kqhA1 VAL 511 HG23 0.02 0.03 0.03 -0.04 0.95 1.00 3kqhA1 ARG 512 H -0.02 0.36 -0.18 -0.55 8.46 8.08 3kqhA1 ARG 512 HA 0.02 0.20 0.32 -0.75 4.34 4.13 3kqhA1 ARG 512 HB2 -0.06 0.02 0.01 -0.04 1.90 1.82 3kqhA1 ARG 512 HB3 -0.02 -0.05 -0.32 -0.04 1.80 1.37 3kqhA1 ARG 512 HG2 -0.01 0.03 -0.06 -0.04 1.67 1.59 3kqhA1 ARG 512 HG3 -0.02 0.07 0.00 -0.04 1.67 1.68 3kqhA1 ARG 512 HD2 -0.07 -0.06 -0.09 -0.04 3.22 2.96 3kqhA1 ARG 512 HD3 -0.06 -0.02 -0.06 -0.04 3.22 3.04 3kqhA1 LEU 513 H -0.04 0.52 -0.18 -0.55 8.37 8.12 3kqhA1 LEU 513 HA 0.01 0.05 0.49 -0.75 4.35 4.15 3kqhA1 LEU 513 HB2 -0.03 0.05 0.08 -0.04 1.64 1.71 3kqhA1 LEU 513 HB3 0.02 -0.10 -0.01 -0.04 1.64 1.50 3kqhA1 LEU 513 HG -0.23 0.19 -0.04 -0.04 1.64 1.52 3kqhA1 LEU 513 HD13 -0.42 -0.05 -0.10 -0.04 0.93 0.32 3kqhA1 LEU 513 HD23 -0.19 -0.01 -0.14 -0.04 0.89 0.51 3kqhA1 ARG 514 H 0.06 0.77 -0.13 -0.55 8.46 8.60 3kqhA1 ARG 514 HA 0.09 -0.08 0.38 -0.75 4.34 3.98 3kqhA1 ARG 514 HB2 0.07 0.22 0.15 -0.04 1.90 2.30 3kqhA1 ARG 514 HB3 0.06 0.12 0.09 -0.04 1.80 2.02 3kqhA1 ARG 514 HG2 0.06 0.00 -0.02 -0.04 1.67 1.68 3kqhA1 ARG 514 HG3 0.07 -0.12 0.01 -0.04 1.67 1.59 3kqhA1 ARG 514 HD2 0.04 0.05 -0.06 -0.04 3.22 3.22 3kqhA1 ARG 514 HD3 0.05 -0.05 -0.04 -0.04 3.22 3.14 3kqhA1 ALA 515 H 0.06 0.48 -0.25 -0.55 8.40 8.15 3kqhA1 ALA 515 HA 0.06 0.02 0.31 -0.75 4.34 3.98 3kqhA1 ALA 515 HB3 0.06 0.06 -0.01 -0.04 1.41 1.47 3kqhA1 TYR 516 H 0.19 0.25 -0.39 -0.55 8.29 7.79 3kqhA1 TYR 516 HA 0.03 0.06 0.43 -0.75 4.56 4.33 3kqhA1 TYR 516 HB2 -0.00 0.00 0.13 -0.04 3.06 3.15 3kqhA1 TYR 516 HB3 0.03 0.04 0.18 -0.04 2.98 3.20 3kqhA1 TYR 516 HD2 0.04 -0.02 -0.20 -0.04 7.15 6.93 3kqhA1 TYR 516 HE2 0.10 0.10 -0.06 -0.04 6.85 6.95 3kqhA1 LEU 517 H 0.25 0.53 0.00 -0.55 8.37 8.61 3kqhA1 LEU 517 HA 0.18 0.09 0.45 -0.75 4.35 4.31 3kqhA1 LEU 517 HB2 0.16 0.13 0.14 -0.04 1.64 2.03 3kqhA1 LEU 517 HB3 0.10 -0.04 0.02 -0.04 1.64 1.68 3kqhA1 LEU 517 HG 0.11 0.00 0.07 -0.04 1.64 1.78 3kqhA1 LEU 517 HD13 0.39 0.02 -0.05 -0.04 0.93 1.24 3kqhA1 LEU 517 HD23 0.13 -0.04 -0.05 -0.04 0.89 0.89 3kqhA1 ASN 518 H 0.07 0.29 -0.66 -0.55 8.53 7.68 3kqhA1 ASN 518 HA 0.03 0.05 0.70 -0.75 4.76 4.79 3kqhA1 ASN 518 HB2 0.05 0.09 0.04 -0.04 2.88 3.01 3kqhA1 ASN 518 HB3 0.04 0.07 0.00 -0.04 2.79 2.86 3kqhA1 ASN 518 HD21 0.03 -0.07 0.03 -0.04 7.03 6.98 3kqhA1 ASN 518 HD22 0.03 0.03 0.00 -0.04 7.74 7.77 3kqhA1 THR 519 H -0.02 0.40 -0.34 -0.55 8.28 7.77 3kqhA1 THR 519 HA 0.00 0.14 0.91 -0.75 4.39 4.69 3kqhA1 THR 519 HB -0.13 0.06 0.21 -0.04 4.32 4.42 3kqhA1 THR 519 HG23 -0.04 0.00 -0.11 -0.04 1.22 1.03 3kqhA1 PRO 520 HA 0.00 0.03 0.43 -0.51 4.44 4.39 3kqhA1 PRO 520 HB2 0.03 0.01 0.01 -0.04 2.28 2.29 3kqhA1 PRO 520 HB3 -0.00 -0.03 0.10 -0.04 2.02 2.05 3kqhA1 PRO 520 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 3kqhA1 PRO 520 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 3kqhA1 PRO 520 HD2 0.04 0.07 0.21 -0.04 3.68 3.96 3kqhA1 PRO 520 HD3 0.02 0.38 0.30 -0.04 3.65 4.30 3kqhA1 GLY 521 H -0.02 0.12 0.17 -0.55 8.43 8.16 3kqhA1 GLY 521 HA2 -0.10 -0.03 0.35 -0.51 4.01 3.72 3kqhA1 GLY 521 HA3 -0.25 0.13 0.59 -0.51 4.01 3.97 3kqhA1 LEU 522 H -0.00 0.18 -0.17 -0.55 8.37 7.83 3kqhA1 LEU 522 HA 0.04 0.16 0.91 -0.75 4.35 4.70 3kqhA1 LEU 522 HB2 -0.27 0.22 0.02 -0.04 1.64 1.57 3kqhA1 LEU 522 HB3 -0.35 0.00 0.06 -0.04 1.64 1.32 3kqhA1 LEU 522 HG -0.05 0.03 -0.27 -0.04 1.64 1.31 3kqhA1 LEU 522 HD13 -0.60 0.00 -0.02 -0.04 0.93 0.28 3kqhA1 LEU 522 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.81 3kqhA1 PRO 523 HA 0.16 0.10 0.48 -0.51 4.44 4.67 3kqhA1 PRO 523 HB2 0.46 -0.02 -0.08 -0.04 2.28 2.60 3kqhA1 PRO 523 HB3 0.34 -0.13 -0.17 -0.04 2.02 2.02 3kqhA1 PRO 523 HG2 0.13 0.11 -0.10 -0.04 2.03 2.13 3kqhA1 PRO 523 HG3 0.14 -0.06 0.05 -0.04 2.03 2.12 3kqhA1 PRO 523 HD2 0.16 0.13 0.17 -0.04 3.68 4.10 3kqhA1 PRO 523 HD3 0.09 0.16 0.19 -0.04 3.65 4.05 3kqhA1 VAL 524 H 0.09 0.52 0.37 -0.55 8.24 8.67 3kqhA1 VAL 524 HA 0.08 0.25 0.94 -0.75 4.13 4.64 3kqhA1 VAL 524 HB -0.03 -0.04 0.10 -0.04 2.12 2.11 3kqhA1 VAL 524 HG13 0.03 0.05 0.00 -0.04 0.97 1.01 3kqhA1 VAL 524 HG23 -0.02 0.02 0.04 -0.04 0.95 0.94 3kqhA1 CYS 525 H -0.14 0.39 0.23 -0.55 8.50 8.43 3kqhA1 CYS 525 HA -0.38 0.09 0.69 -0.75 4.58 4.23 3kqhA1 CYS 525 HB2 -2.16 0.06 -0.22 -0.04 2.97 0.61 3kqhA1 CYS 525 HB3 -0.62 0.01 -0.13 -0.04 2.97 2.19 3kqhA1 GLN 526 H -0.18 0.08 0.15 -0.55 8.47 7.97 3kqhA1 GLN 526 HA -0.16 0.10 0.48 -0.75 4.36 4.02 3kqhA1 GLN 526 HB2 -0.37 -0.11 0.12 -0.04 2.15 1.74 3kqhA1 GLN 526 HB3 -0.47 0.09 -0.01 -0.04 2.02 1.59 3kqhA1 GLN 526 HG2 -0.10 0.07 0.06 -0.04 2.40 2.39 3kqhA1 GLN 526 HG3 -0.09 -0.05 0.12 -0.04 2.39 2.33 3kqhA1 GLN 526 HE21 0.03 0.03 0.02 -0.04 6.97 7.01 3kqhA1 GLN 526 HE22 -0.03 0.03 0.03 -0.04 7.69 7.68 3kqhA1 ASP 527 H -0.12 0.18 0.20 -0.55 8.40 8.11 3kqhA1 ASP 527 HA 0.02 0.05 0.51 -0.75 4.63 4.45 3kqhA1 ASP 527 HB2 -0.00 0.12 0.20 -0.04 2.71 2.98 3kqhA1 ASP 527 HB3 -0.00 0.01 0.26 -0.04 2.70 2.93 3kqhA1 HIS 528 H 0.20 0.27 0.25 -0.55 8.41 8.58 3kqhA1 HIS 528 HA 0.05 0.22 0.84 -0.75 4.63 4.98 3kqhA1 HIS 528 HB2 0.37 0.04 0.06 -0.04 3.26 3.70 3kqhA1 HIS 528 HB3 -0.01 -0.08 0.16 -0.04 3.20 3.23 3kqhA1 HIS 528 HD2 -0.08 0.15 -0.02 -0.04 6.97 6.97 3kqhA1 HIS 528 HE1 0.20 -0.02 -0.01 -0.04 7.75 7.88 3kqhA1 LEU 529 H 0.23 0.19 -0.04 -0.55 8.37 8.21 3kqhA1 LEU 529 HA 0.47 0.07 0.37 -0.75 4.35 4.50 3kqhA1 LEU 529 HB2 0.17 0.02 0.04 -0.04 1.64 1.83 3kqhA1 LEU 529 HB3 0.27 0.06 -0.02 -0.04 1.64 1.91 3kqhA1 LEU 529 HG 0.18 -0.06 0.05 -0.04 1.64 1.76 3kqhA1 LEU 529 HD13 0.13 0.07 -0.12 -0.04 0.93 0.97 3kqhA1 LEU 529 HD23 0.26 -0.00 -0.07 -0.04 0.89 1.04 3kqhA1 GLU 530 H 0.13 0.14 -0.16 -0.55 8.60 8.17 3kqhA1 GLU 530 HA 0.07 0.09 0.36 -0.75 4.29 4.05 3kqhA1 GLU 530 HB2 0.06 0.03 0.05 -0.04 2.09 2.19 3kqhA1 GLU 530 HB3 0.06 0.01 0.02 -0.04 1.99 2.04 3kqhA1 GLU 530 HG2 0.02 0.07 -0.15 -0.04 2.34 2.23 3kqhA1 GLU 530 HG3 0.03 -0.02 0.00 -0.04 2.34 2.31 3kqhA1 PHE 531 H 0.11 0.06 -0.31 -0.55 8.34 7.64 3kqhA1 PHE 531 HA -0.20 0.16 0.38 -0.75 4.62 4.21 3kqhA1 PHE 531 HB2 -0.38 0.09 0.04 -0.04 3.15 2.86 3kqhA1 PHE 531 HB3 -0.48 -0.04 0.08 -0.04 3.06 2.58 3kqhA1 PHE 531 HD2 -1.13 0.09 -0.15 -0.04 7.28 6.05 3kqhA1 PHE 531 HE2 -1.34 -0.02 -0.23 -0.04 7.38 5.76 3kqhA1 PHE 531 HZ -0.32 -0.03 -0.12 -0.04 7.32 6.80 3kqhA1 TRP 532 H 0.02 0.59 -0.09 -0.55 7.97 7.94 3kqhA1 TRP 532 HA -0.45 0.03 0.41 -0.75 4.62 3.85 3kqhA1 TRP 532 HB2 -0.16 0.11 0.08 -0.04 3.23 3.22 3kqhA1 TRP 532 HB3 -0.52 -0.05 -0.05 -0.04 3.23 2.57 3kqhA1 TRP 532 HD1 0.30 -0.02 -0.13 -0.04 7.22 7.33 3kqhA1 TRP 532 HE1 0.30 -0.06 -0.07 -0.04 10.20 10.33 3kqhA1 TRP 532 HE3 -0.07 0.01 0.03 -0.04 7.59 7.51 3kqhA1 TRP 532 HZ2 0.01 -0.09 -0.16 -0.04 7.44 7.16 3kqhA1 TRP 532 HZ3 -0.80 0.03 -0.07 -0.04 7.13 6.25 3kqhA1 TRP 532 HH2 -1.19 -0.03 -0.11 -0.04 7.19 5.82 3kqhA1 GLU 533 H -0.16 0.63 -0.25 -0.55 8.60 8.28 3kqhA1 GLU 533 HA -0.37 -0.03 0.29 -0.75 4.29 3.42 3kqhA1 GLU 533 HB2 0.03 0.10 0.04 -0.04 2.09 2.23 3kqhA1 GLU 533 HB3 -0.00 0.11 0.05 -0.04 1.99 2.11 3kqhA1 GLU 533 HG2 0.05 -0.04 -0.24 -0.04 2.34 2.07 3kqhA1 GLU 533 HG3 0.14 0.00 -0.39 -0.04 2.34 2.06 3kqhA1 SER 534 H -0.11 0.52 -0.21 -0.55 8.46 8.12 3kqhA1 SER 534 HA 0.05 0.00 0.35 -0.75 4.49 4.13 3kqhA1 SER 534 HB2 -0.03 -0.02 0.05 -0.04 3.95 3.91 3kqhA1 SER 534 HB3 -0.04 0.04 0.11 -0.04 3.93 4.00 3kqhA1 VAL 535 H -0.20 0.35 -0.43 -0.55 8.24 7.40 3kqhA1 VAL 535 HA 0.01 0.07 0.40 -0.75 4.13 3.84 3kqhA1 VAL 535 HB 0.07 0.11 0.19 -0.04 2.12 2.45 3kqhA1 VAL 535 HG13 0.04 -0.03 -0.15 -0.04 0.97 0.79 3kqhA1 VAL 535 HG23 -0.77 0.07 -0.00 -0.04 0.95 0.21 3kqhA1 PHE 536 H 0.35 0.51 0.02 -0.55 8.34 8.67 3kqhA1 PHE 536 HA 0.01 0.02 0.35 -0.75 4.62 4.25 3kqhA1 PHE 536 HB2 -0.09 0.07 0.09 -0.04 3.15 3.17 3kqhA1 PHE 536 HB3 -0.08 0.01 0.00 -0.04 3.06 2.96 3kqhA1 PHE 536 HD2 -0.13 0.24 0.02 -0.04 7.28 7.37 3kqhA1 PHE 536 HE2 0.00 -0.10 -0.05 -0.04 7.38 7.20 3kqhA1 PHE 536 HZ -0.01 -0.06 -0.03 -0.04 7.32 7.18 3kqhA1 THR 537 H 0.11 0.43 -0.49 -0.55 8.28 7.78 3kqhA1 THR 537 HA 0.03 -0.02 0.41 -0.75 4.39 4.06 3kqhA1 THR 537 HB 0.09 0.16 0.04 -0.04 4.32 4.56 3kqhA1 THR 537 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.13 3kqhA1 GLY 538 H 0.05 0.45 -0.33 -0.55 8.43 8.05 3kqhA1 GLY 538 HA2 -0.38 0.07 0.59 -0.51 4.01 3.78 3kqhA1 GLY 538 HA3 -0.59 0.02 0.30 -0.51 4.01 3.23 3kqhA1 LEU 539 H -0.12 0.35 -0.52 -0.55 8.37 7.53 3kqhA1 LEU 539 HA -0.74 0.11 0.63 -0.75 4.35 3.59 3kqhA1 LEU 539 HB2 -0.07 0.08 0.19 -0.04 1.64 1.79 3kqhA1 LEU 539 HB3 -0.97 -0.08 0.04 -0.04 1.64 0.59 3kqhA1 LEU 539 HG -0.22 0.19 -0.04 -0.04 1.64 1.53 3kqhA1 LEU 539 HD13 -0.30 -0.04 -0.11 -0.04 0.93 0.43 3kqhA1 LEU 539 HD23 -0.33 -0.00 -0.21 -0.04 0.89 0.31 3kqhA1 THR 540 H -0.04 0.37 -0.12 -0.55 8.28 7.94 3kqhA1 THR 540 HA 0.03 0.15 0.78 -0.75 4.39 4.59 3kqhA1 THR 540 HB -0.58 -0.07 0.02 -0.04 4.32 3.65 3kqhA1 THR 540 HG23 -0.13 0.01 -0.14 -0.04 1.22 0.92 3kqhA1 HIS 541 H -0.00 0.12 0.13 -0.55 8.41 8.11 3kqhA1 HIS 541 HA 0.08 0.02 0.33 -0.75 4.63 4.31 3kqhA1 HIS 541 HB2 0.09 0.20 0.15 -0.04 3.26 3.66 3kqhA1 HIS 541 HB3 0.05 -0.02 0.15 -0.04 3.20 3.33 3kqhA1 HIS 541 HD2 0.05 0.04 -0.09 -0.04 6.97 6.92 3kqhA1 HIS 541 HE1 0.03 0.00 -0.00 -0.04 7.75 7.74 3kqhA1 ILE 542 H 0.21 0.04 -0.07 -0.55 8.25 7.89 3kqhA1 ILE 542 HA 0.04 0.13 0.38 -0.75 4.18 3.98 3kqhA1 ILE 542 HB 0.20 0.10 -0.08 -0.04 1.89 2.07 3kqhA1 ILE 542 HG12 -0.04 0.03 -0.18 -0.04 1.49 1.25 3kqhA1 ILE 542 HG13 -0.02 -0.00 -0.14 -0.04 1.21 1.01 3kqhA1 ILE 542 HG23 0.07 -0.02 -0.17 -0.04 0.93 0.77 3kqhA1 ILE 542 HD13 -0.65 -0.01 -0.10 -0.04 0.88 0.08 3kqhA1 ASP 543 H 0.01 0.16 0.12 -0.55 8.40 8.15 3kqhA1 ASP 543 HA -0.05 0.13 0.56 -0.75 4.63 4.52 3kqhA1 ASP 543 HB2 -0.05 0.16 0.17 -0.04 2.71 2.95 3kqhA1 ASP 543 HB3 0.06 -0.04 0.21 -0.04 2.70 2.89 3kqhA1 ALA 544 H -0.03 0.26 0.20 -0.55 8.40 8.28 3kqhA1 ALA 544 HA -0.01 0.09 0.29 -0.75 4.34 3.96 3kqhA1 ALA 544 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 3kqhA1 HIS 545 H -0.03 0.10 -0.17 -0.55 8.41 7.77 3kqhA1 HIS 545 HA -0.07 0.11 0.43 -0.75 4.63 4.35 3kqhA1 HIS 545 HB2 -0.17 0.02 0.09 -0.04 3.26 3.18 3kqhA1 HIS 545 HB3 -0.40 -0.02 0.07 -0.04 3.20 2.81 3kqhA1 HIS 545 HD2 -0.13 0.04 -0.04 -0.04 6.97 6.80 3kqhA1 HIS 545 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 3kqhA1 PHE 546 H -0.27 0.10 -0.15 -0.55 8.34 7.47 3kqhA1 PHE 546 HA -0.13 0.06 0.39 -0.75 4.62 4.19 3kqhA1 PHE 546 HB2 -0.04 0.09 0.15 -0.04 3.15 3.31 3kqhA1 PHE 546 HB3 -0.03 -0.04 0.06 -0.04 3.06 3.01 3kqhA1 PHE 546 HD2 -0.05 -0.01 -0.02 -0.04 7.28 7.17 3kqhA1 PHE 546 HE2 0.03 0.12 -0.04 -0.04 7.38 7.45 3kqhA1 PHE 546 HZ 0.05 0.05 -0.02 -0.04 7.32 7.36 3kqhA1 LEU 547 H 0.03 0.53 -0.24 -0.55 8.37 8.14 3kqhA1 LEU 547 HA -0.05 -0.01 0.35 -0.75 4.35 3.89 3kqhA1 LEU 547 HB2 -0.04 0.09 0.01 -0.04 1.64 1.66 3kqhA1 LEU 547 HB3 -0.07 0.11 -0.01 -0.04 1.64 1.63 3kqhA1 LEU 547 HG -0.15 -0.03 -0.07 -0.04 1.64 1.35 3kqhA1 LEU 547 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 3kqhA1 LEU 547 HD23 -0.10 -0.02 -0.09 -0.04 0.89 0.64 3kqhA1 SER 548 H -0.05 0.60 -0.11 -0.55 8.46 8.36 3kqhA1 SER 548 HA -0.12 0.01 0.41 -0.75 4.49 4.04 3kqhA1 SER 548 HB2 -0.02 0.03 0.15 -0.04 3.95 4.06 3kqhA1 SER 548 HB3 -0.03 0.15 0.22 -0.04 3.93 4.23 3kqhA1 GLN 549 H -0.08 0.46 -0.28 -0.55 8.47 8.03 3kqhA1 GLN 549 HA -0.04 0.04 0.45 -0.75 4.36 4.06 3kqhA1 GLN 549 HB2 -0.01 0.09 0.19 -0.04 2.15 2.38 3kqhA1 GLN 549 HB3 -0.02 -0.06 -0.01 -0.04 2.02 1.88 3kqhA1 GLN 549 HG2 -0.14 -0.03 0.00 -0.04 2.40 2.19 3kqhA1 GLN 549 HG3 -0.38 0.20 0.03 -0.04 2.39 2.19 3kqhA1 GLN 549 HE21 0.05 0.05 0.05 -0.04 6.97 7.09 3kqhA1 GLN 549 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.61 3kqhA1 THR 550 H -0.03 0.66 0.07 -0.55 8.28 8.43 3kqhA1 THR 550 HA -0.03 0.01 0.40 -0.75 4.39 4.01 3kqhA1 THR 550 HB -0.03 -0.12 0.06 -0.04 4.32 4.19 3kqhA1 THR 550 HG23 -0.05 0.02 0.06 -0.04 1.22 1.20 3kqhA1 LYS 551 H -0.10 0.68 -0.20 -0.55 8.42 8.25 3kqhA1 LYS 551 HA 0.06 -0.03 0.44 -0.75 4.32 4.04 3kqhA1 LYS 551 HB2 -0.30 0.10 0.14 -0.04 1.87 1.77 3kqhA1 LYS 551 HB3 -0.88 -0.05 0.00 -0.04 1.79 0.82 3kqhA1 LYS 551 HG2 -0.46 -0.20 -0.03 -0.04 1.46 0.73 3kqhA1 LYS 551 HG3 -0.33 0.44 0.01 -0.04 1.46 1.54 3kqhA1 LYS 551 HD2 -2.32 -0.09 -0.09 -0.04 1.69 -0.86 3kqhA1 LYS 551 HD3 -0.73 -0.01 -0.01 -0.04 1.68 0.89 3kqhA1 LYS 551 HE2 -0.39 -0.06 -0.07 -0.04 2.99 2.42 3kqhA1 LYS 551 HE3 -0.62 -0.03 -0.00 -0.04 2.99 2.30 3kqhA1 GLN 552 H -0.01 0.62 -0.03 -0.55 8.47 8.49 3kqhA1 GLN 552 HA 0.13 -0.01 0.41 -0.75 4.36 4.14 3kqhA1 GLN 552 HB2 0.04 -0.03 0.15 -0.04 2.15 2.27 3kqhA1 GLN 552 HB3 0.01 0.13 0.22 -0.04 2.02 2.35 3kqhA1 GLN 552 HG2 0.04 0.01 -0.31 -0.04 2.40 2.09 3kqhA1 GLN 552 HG3 0.05 -0.05 0.06 -0.04 2.39 2.40 3kqhA1 GLN 552 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.89 3kqhA1 GLN 552 HE22 0.02 0.02 -0.06 -0.04 7.69 7.63 3kqhA1 ALA 553 H 0.03 0.38 -0.48 -0.55 8.40 7.79 3kqhA1 ALA 553 HA 0.03 0.06 0.49 -0.75 4.34 4.16 3kqhA1 ALA 553 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 3kqhA1 GLY 554 H 0.11 0.54 -0.47 -0.55 8.43 8.06 3kqhA1 GLY 554 HA2 0.12 0.03 0.31 -0.51 4.01 3.96 3kqhA1 GLY 554 HA3 0.04 -0.02 0.39 -0.51 4.01 3.91 3kqhA1 ASP 555 H 0.03 0.29 -0.22 -0.55 8.40 7.95 3kqhA1 ASP 555 HA -0.02 0.03 0.47 -0.75 4.63 4.36 3kqhA1 ASP 555 HB2 -0.03 0.11 0.06 -0.04 2.71 2.81 3kqhA1 ASP 555 HB3 -0.05 0.03 -0.14 -0.04 2.70 2.51 3kqhA1 ASN 556 H -0.02 0.08 0.13 -0.55 8.53 8.17 3kqhA1 ASN 556 HA -0.12 0.07 0.54 -0.75 4.76 4.50 3kqhA1 ASN 556 HB2 0.06 0.01 0.09 -0.04 2.88 3.00 3kqhA1 ASN 556 HB3 -0.14 -0.04 -0.05 -0.04 2.79 2.53 3kqhA1 ASN 556 HD21 -0.05 -0.00 0.00 -0.04 7.03 6.94 3kqhA1 ASN 556 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 3kqhA1 PHE 557 H -0.40 0.10 0.14 -0.55 8.34 7.63 3kqhA1 PHE 557 HA 0.08 -0.01 0.33 -0.75 4.62 4.27 3kqhA1 PHE 557 HB2 -0.00 0.23 0.01 -0.04 3.15 3.34 3kqhA1 PHE 557 HB3 0.04 -0.11 0.14 -0.04 3.06 3.10 3kqhA1 PHE 557 HD2 0.01 0.05 -0.20 -0.04 7.28 7.10 3kqhA1 PHE 557 HE2 -0.07 -0.00 -0.15 -0.04 7.38 7.12 3kqhA1 PHE 557 HZ -0.05 -0.01 -0.09 -0.04 7.32 7.12 3kqhA1 PRO 558 HA 0.03 0.09 0.25 -0.51 4.44 4.30 3kqhA1 PRO 558 HB2 -0.03 0.06 -0.18 -0.04 2.28 2.08 3kqhA1 PRO 558 HB3 0.05 0.22 -0.26 -0.04 2.02 1.99 3kqhA1 PRO 558 HG2 0.10 -0.05 -0.04 -0.04 2.03 2.00 3kqhA1 PRO 558 HG3 0.24 0.13 -0.04 -0.04 2.03 2.32 3kqhA1 PRO 558 HD2 0.09 -0.08 0.12 -0.04 3.68 3.78 3kqhA1 PRO 558 HD3 0.08 0.49 -0.03 -0.04 3.65 4.15 3kqhA1 TYR 559 H 0.27 0.07 -0.32 -0.55 8.29 7.76 3kqhA1 TYR 559 HA 0.09 0.15 0.42 -0.75 4.56 4.46 3kqhA1 TYR 559 HB2 0.12 0.08 0.09 -0.04 3.06 3.31 3kqhA1 TYR 559 HB3 0.29 -0.09 0.04 -0.04 2.98 3.19 3kqhA1 TYR 559 HD2 0.09 -0.03 -0.24 -0.04 7.15 6.94 3kqhA1 TYR 559 HE2 0.01 0.09 -0.07 -0.04 6.85 6.85 3kqhA1 LEU 560 H 0.34 0.05 -0.16 -0.55 8.37 8.05 3kqhA1 LEU 560 HA 0.28 0.09 0.32 -0.75 4.35 4.28 3kqhA1 LEU 560 HB2 0.10 0.07 0.06 -0.04 1.64 1.82 3kqhA1 LEU 560 HB3 -0.20 0.02 -0.06 -0.04 1.64 1.35 3kqhA1 LEU 560 HG 0.23 -0.08 -0.01 -0.04 1.64 1.74 3kqhA1 LEU 560 HD13 -0.37 -0.00 -0.08 -0.04 0.93 0.43 3kqhA1 LEU 560 HD23 -0.44 0.02 -0.09 -0.04 0.89 0.34 3kqhA1 VAL 561 H 0.13 0.53 -0.25 -0.55 8.24 8.10 3kqhA1 VAL 561 HA 0.10 0.03 0.46 -0.75 4.13 3.97 3kqhA1 VAL 561 HB -0.07 -0.00 0.12 -0.04 2.12 2.13 3kqhA1 VAL 561 HG13 -0.53 -0.01 -0.04 -0.04 0.97 0.35 3kqhA1 VAL 561 HG23 -0.21 0.04 0.02 -0.04 0.95 0.75 3kqhA1 ALA 562 H 0.02 0.69 -0.03 -0.55 8.40 8.54 3kqhA1 ALA 562 HA 0.02 -0.01 0.29 -0.75 4.34 3.89 3kqhA1 ALA 562 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 3kqhA1 TYR 563 H 0.12 0.49 -0.42 -0.55 8.29 7.93 3kqhA1 TYR 563 HA -0.03 -0.00 0.46 -0.75 4.56 4.23 3kqhA1 TYR 563 HB2 -0.18 0.10 0.02 -0.04 3.06 2.96 3kqhA1 TYR 563 HB3 0.11 0.02 0.02 -0.04 2.98 3.09 3kqhA1 TYR 563 HD2 -0.04 -0.03 -0.20 -0.04 7.15 6.84 3kqhA1 TYR 563 HE2 0.01 0.07 -0.36 -0.04 6.85 6.54 3kqhA1 GLN 564 H 0.25 0.54 -0.06 -0.55 8.47 8.64 3kqhA1 GLN 564 HA -0.11 0.04 0.51 -0.75 4.36 4.04 3kqhA1 GLN 564 HB2 0.18 -0.03 0.17 -0.04 2.15 2.43 3kqhA1 GLN 564 HB3 0.47 0.14 0.26 -0.04 2.02 2.85 3kqhA1 GLN 564 HG2 -0.37 -0.04 0.03 -0.04 2.40 1.98 3kqhA1 GLN 564 HG3 -0.45 0.01 -0.23 -0.04 2.39 1.68 3kqhA1 GLN 564 HE21 -0.33 0.46 0.08 -0.04 6.97 7.14 3kqhA1 GLN 564 HE22 -0.32 -0.11 0.10 -0.04 7.69 7.32 3kqhA1 ALA 565 H 0.12 0.58 -0.10 -0.55 8.40 8.45 3kqhA1 ALA 565 HA -0.22 0.05 0.40 -0.75 4.34 3.81 3kqhA1 ALA 565 HB3 -0.34 0.02 0.07 -0.04 1.41 1.12 3kqhA1 THR 566 H -0.08 0.38 -0.31 -0.55 8.28 7.73 3kqhA1 THR 566 HA 0.27 -0.03 0.45 -0.75 4.39 4.33 3kqhA1 THR 566 HB -0.41 0.22 0.23 -0.04 4.32 4.33 3kqhA1 THR 566 HG23 -0.10 0.02 -0.00 -0.04 1.22 1.10 3kqhA1 VAL 567 H -0.29 0.49 -0.14 -0.55 8.24 7.76 3kqhA1 VAL 567 HA -0.17 0.01 0.45 -0.75 4.13 3.67 3kqhA1 VAL 567 HB -0.31 0.14 0.22 -0.04 2.12 2.13 3kqhA1 VAL 567 HG13 -0.63 -0.02 -0.05 -0.04 0.97 0.23 3kqhA1 VAL 567 HG23 -0.39 0.04 0.07 -0.04 0.95 0.63 3kqhA1 CYS 568 H -0.20 0.52 -0.17 -0.55 8.50 8.10 3kqhA1 CYS 568 HA -0.16 0.03 0.36 -0.75 4.58 4.05 3kqhA1 CYS 568 HB2 -0.23 0.01 0.17 -0.04 2.97 2.88 3kqhA1 CYS 568 HB3 -0.21 0.32 -0.09 -0.04 2.97 2.95 3kqhA1 ALA 569 H -0.03 0.59 -0.04 -0.55 8.40 8.37 3kqhA1 ALA 569 HA 0.05 0.06 0.43 -0.75 4.34 4.13 3kqhA1 ALA 569 HB3 0.21 -0.01 0.11 -0.04 1.41 1.68 3kqhA1 ARG 570 H 0.01 0.56 -0.17 -0.55 8.46 8.31 3kqhA1 ARG 570 HA 0.02 -0.01 0.46 -0.75 4.34 4.06 3kqhA1 ARG 570 HB2 -0.01 0.26 0.27 -0.04 1.90 2.38 3kqhA1 ARG 570 HB3 0.03 -0.04 0.04 -0.04 1.80 1.79 3kqhA1 ARG 570 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 3kqhA1 ARG 570 HG3 0.02 -0.04 0.11 -0.04 1.67 1.71 3kqhA1 ARG 570 HD2 0.01 -0.05 0.03 -0.04 3.22 3.16 3kqhA1 ARG 570 HD3 0.03 -0.00 0.03 -0.04 3.22 3.23 3kqhA1 ALA 571 H -0.02 0.34 -0.55 -0.55 8.40 7.63 3kqhA1 ALA 571 HA 0.01 0.09 0.83 -0.75 4.34 4.52 3kqhA1 ALA 571 HB3 -0.01 -0.03 0.11 -0.04 1.41 1.44 3kqhA1 GLN 572 H 0.01 0.36 -0.28 -0.55 8.47 8.02 3kqhA1 GLN 572 HA 0.05 -0.04 0.36 -0.75 4.36 3.98 3kqhA1 GLN 572 HB2 0.05 0.11 -0.03 -0.04 2.15 2.23 3kqhA1 GLN 572 HB3 0.13 0.08 0.35 -0.04 2.02 2.54 3kqhA1 GLN 572 HG2 0.04 0.02 -0.11 -0.04 2.40 2.32 3kqhA1 GLN 572 HG3 0.07 -0.10 0.01 -0.04 2.39 2.33 3kqhA1 GLN 572 HE21 0.06 -0.10 0.05 -0.04 6.97 6.94 3kqhA1 GLN 572 HE22 0.06 -0.05 0.07 -0.04 7.69 7.73 3kqhA1 ALA 573 H -0.06 0.66 -0.12 -0.55 8.40 8.34 3kqhA1 ALA 573 HA -0.13 0.30 0.86 -0.75 4.34 4.61 3kqhA1 ALA 573 HB3 -0.14 0.02 -0.02 -0.04 1.41 1.23 3kqhA1 PRO 574 HA -0.11 0.08 0.43 -0.51 4.44 4.33 3kqhA1 PRO 574 HB2 -0.12 0.00 -0.08 -0.04 2.28 2.04 3kqhA1 PRO 574 HB3 0.17 0.05 -0.10 -0.04 2.02 2.10 3kqhA1 PRO 574 HG2 -0.11 0.02 -0.10 -0.04 2.03 1.80 3kqhA1 PRO 574 HG3 0.02 -0.07 -0.10 -0.04 2.03 1.84 3kqhA1 PRO 574 HD2 -0.11 0.28 -0.35 -0.04 3.68 3.45 3kqhA1 PRO 574 HD3 -0.02 0.02 -0.31 -0.04 3.65 3.30 3kqhA1 PRO 575 HA -0.77 0.14 0.47 -0.51 4.44 3.78 3kqhA1 PRO 575 HB2 -1.62 -0.07 0.16 -0.04 2.28 0.72 3kqhA1 PRO 575 HB3 -0.80 -0.00 0.13 -0.04 2.02 1.30 3kqhA1 PRO 575 HG2 -1.75 0.02 -0.07 -0.04 2.03 0.19 3kqhA1 PRO 575 HG3 -1.46 -0.00 0.04 -0.04 2.03 0.56 3kqhA1 PRO 575 HD2 -0.85 0.09 0.11 -0.04 3.68 2.98 3kqhA1 PRO 575 HD3 -0.54 0.15 0.09 -0.04 3.65 3.30 3kqhA1 PRO 576 HA -0.39 0.11 0.41 -0.51 4.44 4.07 3kqhA1 PRO 576 HB2 -0.33 0.01 0.03 -0.04 2.28 1.94 3kqhA1 PRO 576 HB3 -0.22 0.02 0.08 -0.04 2.02 1.86 3kqhA1 PRO 576 HG2 -0.67 -0.01 0.07 -0.04 2.03 1.39 3kqhA1 PRO 576 HG3 -0.51 0.06 0.06 -0.04 2.03 1.60 3kqhA1 PRO 576 HD2 -2.86 0.07 0.19 -0.04 3.68 1.04 3kqhA1 PRO 576 HD3 -1.12 0.19 0.14 -0.04 3.65 2.81 3kqhA1 SER 577 H -0.89 0.29 -0.25 -0.55 8.46 7.06 3kqhA1 SER 577 HA -0.26 0.14 0.34 -0.75 4.49 3.96 3kqhA1 SER 577 HB2 0.03 -0.02 0.15 -0.04 3.95 4.06 3kqhA1 SER 577 HB3 -0.03 0.10 -0.21 -0.04 3.93 3.75 3kqhA1 TRP 578 H 0.16 0.17 0.05 -0.55 7.97 7.80 3kqhA1 TRP 578 HA 0.14 0.28 0.94 -0.75 4.62 5.23 3kqhA1 TRP 578 HB2 0.04 -0.01 0.08 -0.04 3.23 3.29 3kqhA1 TRP 578 HB3 0.05 0.01 0.15 -0.04 3.23 3.40 3kqhA1 TRP 578 HD1 -0.00 -0.03 -0.08 -0.04 7.22 7.06 3kqhA1 TRP 578 HE1 -0.03 0.08 -0.09 -0.04 10.20 10.13 3kqhA1 TRP 578 HE3 0.07 -0.06 -0.09 -0.04 7.59 7.47 3kqhA1 TRP 578 HZ2 -0.03 0.12 -0.04 -0.04 7.44 7.45 3kqhA1 TRP 578 HZ3 0.04 -0.14 -0.37 -0.04 7.13 6.61 3kqhA1 TRP 578 HH2 -0.01 0.09 -0.16 -0.04 7.19 7.07 3kqhA1 ASP 579 H 0.27 0.05 -0.38 -0.55 8.40 7.79 3kqhA1 ASP 579 HA 0.13 0.10 0.43 -0.75 4.63 4.54 3kqhA1 ASP 579 HB2 0.14 0.06 0.06 -0.04 2.71 2.93 3kqhA1 ASP 579 HB3 0.18 0.01 -0.02 -0.04 2.70 2.84 3kqhA1 GLN 580 H 0.05 0.15 0.16 -0.55 8.47 8.29 3kqhA1 GLN 580 HA 0.07 0.13 0.36 -0.75 4.36 4.16 3kqhA1 GLN 580 HB2 0.02 0.01 0.18 -0.04 2.15 2.32 3kqhA1 GLN 580 HB3 -0.02 0.00 0.05 -0.04 2.02 2.01 3kqhA1 GLN 580 HG2 0.00 0.03 0.03 -0.04 2.40 2.43 3kqhA1 GLN 580 HG3 -0.00 0.01 0.04 -0.04 2.39 2.40 3kqhA1 GLN 580 HE21 0.03 0.03 0.03 -0.04 6.97 7.02 3kqhA1 GLN 580 HE22 0.02 0.03 0.03 -0.04 7.69 7.73 3kqhA1 MET 581 H -0.15 0.03 -0.37 -0.55 8.47 7.44 3kqhA1 MET 581 HA -0.25 0.11 0.36 -0.75 4.52 3.98 3kqhA1 MET 581 HB2 -0.44 0.03 0.11 -0.04 2.15 1.81 3kqhA1 MET 581 HB3 -0.30 -0.07 0.08 -0.04 2.03 1.70 3kqhA1 MET 581 HG2 -0.95 -0.06 -0.10 -0.04 2.63 1.49 3kqhA1 MET 581 HG3 -2.24 0.04 -0.37 -0.04 2.56 -0.05 3kqhA1 MET 581 HE3 -0.09 -0.04 0.06 -0.04 2.10 1.99 3kqhA1 TRP 582 H -0.06 0.56 -0.42 -0.55 7.97 7.50 3kqhA1 TRP 582 HA -0.11 0.20 0.98 -0.75 4.62 4.94 3kqhA1 TRP 582 HB2 -0.21 0.15 0.07 -0.04 3.23 3.19 3kqhA1 TRP 582 HB3 -0.32 -0.03 0.20 -0.04 3.23 3.03 3kqhA1 TRP 582 HD1 -0.15 -0.09 -0.15 -0.04 7.22 6.79 3kqhA1 TRP 582 HE1 -0.09 0.04 -0.07 -0.04 10.20 10.03 3kqhA1 TRP 582 HE3 -0.20 -0.03 0.06 -0.04 7.59 7.38 3kqhA1 TRP 582 HZ2 -0.04 -0.01 -0.01 -0.04 7.44 7.34 3kqhA1 TRP 582 HZ3 -0.10 0.12 0.12 -0.04 7.13 7.23 3kqhA1 TRP 582 HH2 0.02 -0.01 0.03 -0.04 7.19 7.19 3kqhA1 LYS 583 H 0.05 0.53 -0.19 -0.55 8.42 8.26 3kqhA1 LYS 583 HA 0.25 0.03 0.26 -0.75 4.32 4.10 3kqhA1 LYS 583 HB2 0.09 -0.03 0.14 -0.04 1.87 2.02 3kqhA1 LYS 583 HB3 0.10 0.01 0.15 -0.04 1.79 2.01 3kqhA1 LYS 583 HG2 0.00 0.29 0.09 -0.04 1.46 1.80 3kqhA1 LYS 583 HG3 0.03 -0.04 -0.21 -0.04 1.46 1.20 3kqhA1 LYS 583 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 3kqhA1 LYS 583 HD3 0.03 -0.04 0.05 -0.04 1.68 1.67 3kqhA1 LYS 583 HE2 0.00 0.00 -0.05 -0.04 2.99 2.91 3kqhA1 LYS 583 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 3kqhA1 CYS 584 H 0.04 0.13 -0.79 -0.55 8.50 7.33 3kqhA1 CYS 584 HA 0.07 0.12 0.51 -0.75 4.58 4.53 3kqhA1 CYS 584 HB2 0.11 -0.02 0.10 -0.04 2.97 3.12 3kqhA1 CYS 584 HB3 0.00 0.00 -0.01 -0.04 2.97 2.92 3kqhA1 LEU 585 H 0.13 0.64 -0.03 -0.55 8.37 8.56 3kqhA1 LEU 585 HA 0.09 0.16 0.73 -0.75 4.35 4.58 3kqhA1 LEU 585 HB2 0.04 0.13 0.11 -0.04 1.64 1.88 3kqhA1 LEU 585 HB3 0.13 0.02 0.07 -0.04 1.64 1.81 3kqhA1 LEU 585 HG -0.40 -0.12 -0.07 -0.04 1.64 1.02 3kqhA1 LEU 585 HD13 -0.26 0.01 0.05 -0.04 0.93 0.69 3kqhA1 LEU 585 HD23 -0.28 0.05 -0.01 -0.04 0.89 0.61 3kqhA1 ILE 586 H 0.25 0.28 -0.34 -0.55 8.25 7.89 3kqhA1 ILE 586 HA 0.14 0.06 0.29 -0.75 4.18 3.91 3kqhA1 ILE 586 HB 0.17 0.01 0.12 -0.04 1.89 2.15 3kqhA1 ILE 586 HG12 -0.00 -0.00 -0.00 -0.04 1.49 1.44 3kqhA1 ILE 586 HG13 -0.05 0.01 -0.13 -0.04 1.21 1.01 3kqhA1 ILE 586 HG23 0.08 0.04 -0.02 -0.04 0.93 0.98 3kqhA1 ILE 586 HD13 -0.26 -0.01 0.05 -0.04 0.88 0.62 3kqhA1 ARG 587 H 0.13 0.16 -0.23 -0.55 8.46 7.97 3kqhA1 ARG 587 HA 0.04 0.09 0.45 -0.75 4.34 4.16 3kqhA1 ARG 587 HB2 0.13 0.02 0.02 -0.04 1.90 2.03 3kqhA1 ARG 587 HB3 0.08 0.02 0.05 -0.04 1.80 1.91 3kqhA1 ARG 587 HG2 0.05 0.01 0.03 -0.04 1.67 1.72 3kqhA1 ARG 587 HG3 0.08 -0.03 0.01 -0.04 1.67 1.68 3kqhA1 ARG 587 HD2 0.11 0.01 0.00 -0.04 3.22 3.30 3kqhA1 ARG 587 HD3 0.07 0.01 0.01 -0.04 3.22 3.27 3kqhA1 LEU 588 H 0.16 0.46 -0.45 -0.55 8.37 8.00 3kqhA1 LEU 588 HA 0.09 0.15 0.80 -0.75 4.35 4.64 3kqhA1 LEU 588 HB2 0.19 0.12 0.05 -0.04 1.64 1.95 3kqhA1 LEU 588 HB3 0.14 0.01 0.02 -0.04 1.64 1.77 3kqhA1 LEU 588 HG 0.19 -0.09 -0.12 -0.04 1.64 1.59 3kqhA1 LEU 588 HD13 0.25 -0.00 -0.00 -0.04 0.93 1.14 3kqhA1 LEU 588 HD23 0.10 0.02 -0.03 -0.04 0.89 0.94 3kqhA1 LYS 589 H 0.07 0.31 -0.18 -0.55 8.42 8.07 3kqhA1 LYS 589 HA 0.24 0.02 0.29 -0.75 4.32 4.11 3kqhA1 LYS 589 HB2 -0.52 -0.04 0.13 -0.04 1.87 1.41 3kqhA1 LYS 589 HB3 -0.24 0.06 0.09 -0.04 1.79 1.66 3kqhA1 LYS 589 HG2 -0.32 0.00 -0.15 -0.04 1.46 0.95 3kqhA1 LYS 589 HG3 -0.38 0.00 0.02 -0.04 1.46 1.07 3kqhA1 LYS 589 HD2 -2.55 -0.05 -0.01 -0.04 1.69 -0.96 3kqhA1 LYS 589 HD3 -0.77 0.01 -0.00 -0.04 1.68 0.87 3kqhA1 LYS 589 HE2 -0.51 0.01 -0.04 -0.04 2.99 2.41 3kqhA1 LYS 589 HE3 -1.16 -0.00 -0.03 -0.04 2.99 1.75 3kqhA1 PRO 590 HA -0.02 0.04 0.41 -0.51 4.44 4.36 3kqhA1 PRO 590 HB2 0.00 0.03 -0.03 -0.04 2.28 2.25 3kqhA1 PRO 590 HB3 -0.02 -0.03 0.06 -0.04 2.02 2.00 3kqhA1 PRO 590 HG2 -0.02 0.03 0.01 -0.04 2.03 2.01 3kqhA1 PRO 590 HG3 -0.05 -0.02 0.01 -0.04 2.03 1.93 3kqhA1 PRO 590 HD2 0.02 0.17 -0.36 -0.04 3.68 3.47 3kqhA1 PRO 590 HD3 -0.05 0.10 -0.06 -0.04 3.65 3.60 3kqhA1 THR 591 H 0.06 0.45 -0.30 -0.55 8.28 7.95 3kqhA1 THR 591 HA 0.04 0.16 0.89 -0.75 4.39 4.73 3kqhA1 THR 591 HB 0.06 -0.03 0.18 -0.04 4.32 4.50 3kqhA1 THR 591 HG23 0.02 -0.04 -0.06 -0.04 1.22 1.10 3kqhA1 LEU 592 H 0.13 0.38 -0.24 -0.55 8.37 8.09 3kqhA1 LEU 592 HA 0.14 0.33 0.60 -0.75 4.35 4.67 3kqhA1 LEU 592 HB2 0.24 -0.04 -0.07 -0.04 1.64 1.73 3kqhA1 LEU 592 HB3 0.09 -0.04 -0.70 -0.04 1.64 0.95 3kqhA1 LEU 592 HG 0.16 0.26 -0.36 -0.04 1.64 1.66 3kqhA1 LEU 592 HD13 0.23 -0.04 -0.23 -0.04 0.93 0.85 3kqhA1 LEU 592 HD23 0.07 0.06 -0.33 -0.04 0.89 0.65 3kqhA1 HIS 593 H 0.01 0.78 0.36 -0.55 8.41 9.01 3kqhA1 HIS 593 HA 0.04 0.04 0.70 -0.75 4.63 4.65 3kqhA1 HIS 593 HB2 0.01 -0.14 0.08 -0.04 3.26 3.18 3kqhA1 HIS 593 HB3 0.02 0.08 -0.29 -0.04 3.20 2.97 3kqhA1 HIS 593 HD2 0.00 -0.10 -0.10 -0.04 6.97 6.73 3kqhA1 HIS 593 HE1 0.01 -0.00 0.06 -0.04 7.75 7.77 3kqhA1 GLY 594 H 0.04 0.02 0.15 -0.55 8.43 8.09 3kqhA1 GLY 594 HA2 -0.04 -0.08 0.34 -0.51 4.01 3.72 3kqhA1 GLY 594 HA3 -0.17 0.20 0.64 -0.51 4.01 4.16 3kqhA1 PRO 595 HA -0.08 0.08 0.31 -0.51 4.44 4.24 3kqhA1 PRO 595 HB2 -0.07 -0.02 -0.19 -0.04 2.28 1.95 3kqhA1 PRO 595 HB3 -0.07 -0.03 -0.42 -0.04 2.02 1.47 3kqhA1 PRO 595 HG2 -0.05 0.01 -0.02 -0.04 2.03 1.93 3kqhA1 PRO 595 HG3 -0.04 -0.01 -0.05 -0.04 2.03 1.89 3kqhA1 PRO 595 HD2 -0.09 0.16 0.16 -0.04 3.68 3.87 3kqhA1 PRO 595 HD3 -0.06 0.04 0.19 -0.04 3.65 3.78 3kqhA1 THR 596 H -0.13 0.80 0.28 -0.55 8.28 8.68 3kqhA1 THR 596 HA -0.20 0.29 0.53 -0.75 4.39 4.26 3kqhA1 THR 596 HB -0.21 -0.06 0.05 -0.04 4.32 4.06 3kqhA1 THR 596 HG23 -0.35 -0.06 -0.35 -0.04 1.22 0.41 3kqhA1 PRO 597 HA -0.09 0.03 0.47 -0.51 4.44 4.34 3kqhA1 PRO 597 HB2 -0.26 -0.06 0.13 -0.04 2.28 2.06 3kqhA1 PRO 597 HB3 -0.01 -0.08 0.04 -0.04 2.02 1.94 3kqhA1 PRO 597 HG2 -0.13 0.08 -0.07 -0.04 2.03 1.87 3kqhA1 PRO 597 HG3 -0.07 0.10 0.01 -0.04 2.03 2.03 3kqhA1 PRO 597 HD2 -0.24 0.03 0.02 -0.04 3.68 3.45 3kqhA1 PRO 597 HD3 -0.17 0.33 0.19 -0.04 3.65 3.96 3kqhA1 LEU 598 H -0.15 0.46 0.22 -0.55 8.37 8.35 3kqhA1 LEU 598 HA -0.27 -0.02 0.43 -0.75 4.35 3.73 3kqhA1 LEU 598 HB2 -0.15 0.07 0.10 -0.04 1.64 1.62 3kqhA1 LEU 598 HB3 -0.13 0.02 0.11 -0.04 1.64 1.60 3kqhA1 LEU 598 HG -0.16 -0.11 -0.19 -0.04 1.64 1.13 3kqhA1 LEU 598 HD13 -0.18 -0.01 0.02 -0.04 0.93 0.72 3kqhA1 LEU 598 HD23 -0.08 0.00 -0.06 -0.04 0.89 0.71 3kqhA1 LEU 599 H -0.45 0.11 0.25 -0.55 8.37 7.74 3kqhA1 LEU 599 HA -0.27 0.13 0.70 -0.75 4.35 4.16 3kqhA1 LEU 599 HB2 -1.47 -0.03 0.04 -0.04 1.64 0.14 3kqhA1 LEU 599 HB3 -0.54 -0.01 -0.02 -0.04 1.64 1.03 3kqhA1 LEU 599 HG -0.38 0.18 0.05 -0.04 1.64 1.44 3kqhA1 LEU 599 HD13 -0.11 -0.00 -0.06 -0.04 0.93 0.71 3kqhA1 LEU 599 HD23 -0.23 0.00 -0.20 -0.04 0.89 0.42 3kqhA1 TYR 600 H -0.45 0.31 0.20 -0.55 8.29 7.79 3kqhA1 TYR 600 HA -0.35 0.03 0.41 -0.75 4.56 3.90 3kqhA1 TYR 600 HB2 -0.92 -0.02 -0.05 -0.04 3.06 2.04 3kqhA1 TYR 600 HB3 -1.18 0.05 0.12 -0.04 2.98 1.92 3kqhA1 TYR 600 HD2 -0.11 0.05 -0.29 -0.04 7.15 6.77 3kqhA1 TYR 600 HE2 0.06 0.07 -0.12 -0.04 6.85 6.82 3kqhA1 ARG 601 H -0.07 0.57 0.28 -0.55 8.46 8.68 3kqhA1 ARG 601 HA 0.07 0.17 0.94 -0.75 4.34 4.76 3kqhA1 ARG 601 HB2 0.03 -0.11 0.26 -0.04 1.90 2.04 3kqhA1 ARG 601 HB3 0.04 0.13 0.06 -0.04 1.80 1.98 3kqhA1 ARG 601 HG2 -0.02 0.06 -0.11 -0.04 1.67 1.56 3kqhA1 ARG 601 HG3 -0.03 -0.07 -0.16 -0.04 1.67 1.37 3kqhA1 ARG 601 HD2 -0.01 0.19 -0.07 -0.04 3.22 3.29 3kqhA1 ARG 601 HD3 0.01 -0.11 -0.04 -0.04 3.22 3.04 3kqhA1 LEU 602 H 0.20 0.26 -0.00 -0.55 8.37 8.29 3kqhA1 LEU 602 HA 0.04 0.20 0.91 -0.75 4.35 4.75 3kqhA1 LEU 602 HB2 0.23 0.03 0.16 -0.04 1.64 2.02 3kqhA1 LEU 602 HB3 0.03 -0.01 0.12 -0.04 1.64 1.73 3kqhA1 LEU 602 HG 0.25 -0.00 -0.31 -0.04 1.64 1.54 3kqhA1 LEU 602 HD13 0.11 0.01 -0.14 -0.04 0.93 0.87 3kqhA1 LEU 602 HD23 -0.25 0.01 -0.13 -0.04 0.89 0.48 3kqhA1 GLY 603 H 0.07 0.22 -0.11 -0.55 8.43 8.06 3kqhA1 GLY 603 HA2 0.06 -0.03 0.33 -0.51 4.01 3.86 3kqhA1 GLY 603 HA3 0.09 0.19 0.96 -0.51 4.01 4.74 3kqhA1 ALA 604 H 0.07 0.05 0.12 -0.55 8.40 8.10 3kqhA1 ALA 604 HA 0.04 0.09 0.45 -0.75 4.34 4.16 3kqhA1 ALA 604 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 3kqhA1 VAL 605 H 0.01 0.20 0.12 -0.55 8.24 8.03 3kqhA1 VAL 605 HA -0.04 0.14 0.86 -0.75 4.13 4.33 3kqhA1 VAL 605 HB -0.03 -0.00 0.16 -0.04 2.12 2.20 3kqhA1 VAL 605 HG13 -0.11 0.03 -0.04 -0.04 0.97 0.81 3kqhA1 VAL 605 HG23 -0.02 -0.00 -0.11 -0.04 0.95 0.78 3kqhA1 GLN 606 H -0.06 0.43 0.27 -0.55 8.47 8.55 3kqhA1 GLN 606 HA -0.01 0.10 0.75 -0.75 4.36 4.45 3kqhA1 GLN 606 HB2 -0.02 0.00 0.16 -0.04 2.15 2.25 3kqhA1 GLN 606 HB3 0.02 -0.00 0.05 -0.04 2.02 2.05 3kqhA1 GLN 606 HG2 0.02 -0.03 -0.07 -0.04 2.40 2.28 3kqhA1 GLN 606 HG3 0.05 -0.09 0.01 -0.04 2.39 2.33 3kqhA1 GLN 606 HE21 0.03 0.02 -0.06 -0.04 6.97 6.92 3kqhA1 GLN 606 HE22 0.05 -0.07 -0.08 -0.04 7.69 7.54 3kqhA1 ASN 607 H -0.13 0.44 0.17 -0.55 8.53 8.47 3kqhA1 ASN 607 HA -0.04 0.04 0.52 -0.75 4.76 4.53 3kqhA1 ASN 607 HB2 -0.16 -0.04 -0.01 -0.04 2.88 2.63 3kqhA1 ASN 607 HB3 -0.19 0.04 -0.02 -0.04 2.79 2.59 3kqhA1 ASN 607 HD21 -0.08 0.49 0.09 -0.04 7.03 7.49 3kqhA1 ASN 607 HD22 -0.16 0.04 -0.09 -0.04 7.74 7.49 3kqhA1 GLU 608 H -0.05 0.10 0.13 -0.55 8.60 8.23 3kqhA1 GLU 608 HA -0.04 0.08 0.50 -0.75 4.29 4.08 3kqhA1 GLU 608 HB2 -0.04 0.02 -0.05 -0.04 2.09 1.97 3kqhA1 GLU 608 HB3 -0.03 0.01 0.10 -0.04 1.99 2.03 3kqhA1 GLU 608 HG2 -0.02 0.01 0.07 -0.04 2.34 2.36 3kqhA1 GLU 608 HG3 -0.04 0.05 0.02 -0.04 2.34 2.32 3kqhA1 VAL 609 H -0.05 0.15 0.20 -0.55 8.24 7.98 3kqhA1 VAL 609 HA -0.10 0.26 1.12 -0.75 4.13 4.65 3kqhA1 VAL 609 HB -0.06 -0.04 0.07 -0.04 2.12 2.05 3kqhA1 VAL 609 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.66 3kqhA1 VAL 609 HG23 -0.10 0.05 -0.14 -0.04 0.95 0.72 3kqhA1 THR 610 H -0.09 0.66 0.31 -0.55 8.28 8.62 3kqhA1 THR 610 HA -0.04 0.20 0.92 -0.75 4.39 4.71 3kqhA1 THR 610 HB -0.05 0.07 -0.07 -0.04 4.32 4.24 3kqhA1 THR 610 HG23 -0.06 0.03 -0.29 -0.04 1.22 0.86 3kqhA1 THR 611 H -0.03 0.16 0.12 -0.55 8.28 7.98 3kqhA1 THR 611 HA -0.03 0.30 0.97 -0.75 4.39 4.87 3kqhA1 THR 611 HB -0.02 0.01 -0.01 -0.04 4.32 4.26 3kqhA1 THR 611 HG23 -0.02 0.02 0.06 -0.04 1.22 1.24 3kqhA1 THR 612 H -0.01 0.06 -0.02 -0.55 8.28 7.76 3kqhA1 THR 612 HA -0.01 0.16 0.48 -0.75 4.39 4.27 3kqhA1 THR 612 HB -0.02 0.04 0.06 -0.04 4.32 4.36 3kqhA1 THR 612 HG23 -0.02 -0.02 0.03 -0.04 1.22 1.17 3kqhA1 HIS 613 H 0.08 0.03 -0.35 -0.55 8.41 7.63 3kqhA1 HIS 613 HA -0.02 0.17 0.39 -0.75 4.63 4.41 3kqhA1 HIS 613 HB2 -0.06 0.05 0.02 -0.04 3.26 3.24 3kqhA1 HIS 613 HB3 -0.05 -0.07 -0.05 -0.04 3.20 3.00 3kqhA1 HIS 613 HD2 -0.05 0.09 0.01 -0.04 6.97 6.97 3kqhA1 HIS 613 HE1 0.03 0.05 0.04 -0.04 7.75 7.82 3kqhA1 PRO 614 HA 0.01 0.09 0.44 -0.51 4.44 4.47 3kqhA1 PRO 614 HB2 -0.06 0.02 0.12 -0.04 2.28 2.31 3kqhA1 PRO 614 HB3 -0.02 0.05 0.11 -0.04 2.02 2.11 3kqhA1 PRO 614 HG2 -0.20 0.07 0.11 -0.04 2.03 1.96 3kqhA1 PRO 614 HG3 -0.12 0.09 0.13 -0.04 2.03 2.08 3kqhA1 PRO 614 HD2 -1.26 0.10 0.21 -0.04 3.68 2.69 3kqhA1 PRO 614 HD3 -0.39 0.20 0.25 -0.04 3.65 3.67 3kqhA1 ILE 615 H 0.64 0.16 -0.18 -0.55 8.25 8.32 3kqhA1 ILE 615 HA 0.20 0.10 0.38 -0.75 4.18 4.11 3kqhA1 ILE 615 HB 0.10 -0.00 -0.01 -0.04 1.89 1.94 3kqhA1 ILE 615 HG12 0.46 -0.06 0.06 -0.04 1.49 1.90 3kqhA1 ILE 615 HG13 0.30 0.06 0.02 -0.04 1.21 1.56 3kqhA1 ILE 615 HG23 0.17 0.02 -0.10 -0.04 0.93 0.97 3kqhA1 ILE 615 HD13 0.12 0.04 0.03 -0.04 0.88 1.03 3kqhA1 THR 616 H 0.19 0.22 -0.38 -0.55 8.28 7.75 3kqhA1 THR 616 HA 0.01 0.05 0.49 -0.75 4.39 4.19 3kqhA1 THR 616 HB 0.04 0.20 -0.04 -0.04 4.32 4.48 3kqhA1 THR 616 HG23 -0.04 -0.03 0.02 -0.04 1.22 1.13 3kqhA1 LYS 617 H 0.09 0.40 -0.20 -0.55 8.42 8.15 3kqhA1 LYS 617 HA 0.02 0.05 0.44 -0.75 4.32 4.08 3kqhA1 LYS 617 HB2 0.06 0.10 0.14 -0.04 1.87 2.13 3kqhA1 LYS 617 HB3 0.03 -0.05 0.00 -0.04 1.79 1.73 3kqhA1 LYS 617 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.39 3kqhA1 LYS 617 HG3 0.02 0.15 -0.11 -0.04 1.46 1.48 3kqhA1 LYS 617 HD2 0.00 0.00 -0.10 -0.04 1.69 1.55 3kqhA1 LYS 617 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 3kqhA1 LYS 617 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.87 3kqhA1 LYS 617 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 3kqhA1 TYR 618 H 0.18 0.59 -0.10 -0.55 8.29 8.41 3kqhA1 TYR 618 HA 0.01 0.01 0.39 -0.75 4.56 4.21 3kqhA1 TYR 618 HB2 0.03 -0.01 0.09 -0.04 3.06 3.13 3kqhA1 TYR 618 HB3 0.03 0.11 0.18 -0.04 2.98 3.27 3kqhA1 TYR 618 HD2 0.00 0.01 -0.04 -0.04 7.15 7.09 3kqhA1 TYR 618 HE2 -0.02 0.04 0.05 -0.04 6.85 6.87 3kqhA1 ILE 619 H 0.11 0.55 -0.18 -0.55 8.25 8.19 3kqhA1 ILE 619 HA -0.18 0.00 0.42 -0.75 4.18 3.67 3kqhA1 ILE 619 HB 0.07 0.12 0.17 -0.04 1.89 2.21 3kqhA1 ILE 619 HG12 0.17 -0.07 0.03 -0.04 1.49 1.58 3kqhA1 ILE 619 HG13 0.21 0.29 0.12 -0.04 1.21 1.79 3kqhA1 ILE 619 HG23 0.21 -0.03 -0.06 -0.04 0.93 1.00 3kqhA1 ILE 619 HD13 0.20 -0.03 -0.05 -0.04 0.88 0.96 3kqhA1 MET 620 H 0.00 0.69 -0.14 -0.55 8.47 8.47 3kqhA1 MET 620 HA 0.02 -0.00 0.41 -0.75 4.52 4.19 3kqhA1 MET 620 HB2 -0.01 0.11 0.19 -0.04 2.15 2.41 3kqhA1 MET 620 HB3 -0.01 -0.06 0.01 -0.04 2.03 1.94 3kqhA1 MET 620 HG2 0.01 0.15 0.00 -0.04 2.63 2.75 3kqhA1 MET 620 HG3 0.01 0.15 0.04 -0.04 2.56 2.71 3kqhA1 MET 620 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.04 3kqhA1 ALA 621 H -0.08 0.58 -0.27 -0.55 8.40 8.08 3kqhA1 ALA 621 HA -0.06 -0.02 0.36 -0.75 4.34 3.87 3kqhA1 ALA 621 HB3 -0.11 0.04 0.09 -0.04 1.41 1.40 3kqhA1 CYS 622 H -0.24 0.41 -0.27 -0.55 8.50 7.86 3kqhA1 CYS 622 HA -0.14 -0.01 0.44 -0.75 4.58 4.12 3kqhA1 CYS 622 HB2 -0.16 0.18 0.13 -0.04 2.97 3.08 3kqhA1 CYS 622 HB3 -0.21 -0.10 -0.02 -0.04 2.97 2.61 3kqhA1 MET 623 H 0.01 0.49 -0.22 -0.55 8.47 8.20 3kqhA1 MET 623 HA -0.20 -0.10 0.31 -0.75 4.52 3.78 3kqhA1 MET 623 HB2 -0.05 0.16 0.04 -0.04 2.15 2.26 3kqhA1 MET 623 HB3 -0.13 -0.12 0.12 -0.04 2.03 1.86 3kqhA1 MET 623 HG2 0.06 0.33 0.21 -0.04 2.63 3.20 3kqhA1 MET 623 HG3 0.05 0.01 0.13 -0.04 2.56 2.70 3kqhA1 MET 623 HE3 0.12 -0.01 -0.07 -0.04 2.10 2.10 3kqhA1 SER 624 H -0.07 0.36 -0.94 -0.55 8.46 7.26 3kqhA1 SER 624 HA -0.10 0.13 0.69 -0.75 4.49 4.46 3kqhA1 SER 624 HB2 -0.05 0.10 0.08 -0.04 3.95 4.03 3kqhA1 SER 624 HB3 -0.05 -0.08 0.04 -0.04 3.93 3.80