============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 2 0.900 5.053 40.089 10.313 -99.200 -91.000 PHE 18 1.000 31.938 26.823 29.517 -99.200 -91.000 TRP 27 1.040 39.243 13.948 35.536 -99.200 -91.000 TRP6 27 1.020 38.588 11.742 34.995 -99.200 -91.000 PHE 37 1.000 26.127 27.245 28.013 -99.200 -91.000 TRP 38 1.040 22.412 19.029 28.415 -99.200 -91.000 TRP6 38 1.020 22.185 19.181 26.066 -99.200 -91.000 TYR 55 0.840 26.419 30.261 18.223 -99.200 -91.000 TYR 62 0.840 30.495 22.680 24.071 -99.200 -91.000 HIS 64 0.900 41.602 20.767 24.521 -99.200 -91.000 PHE 94 1.000 27.747 23.370 13.718 -99.200 -91.000 TYR 98 0.840 30.407 28.567 13.896 -99.200 -91.000 PHE 103 1.000 32.683 14.935 10.064 -99.200 -91.000 TYR 131 0.840 20.935 20.300 10.657 -99.200 -91.000 TYR 132 0.840 27.521 22.082 6.804 -99.200 -91.000 HIS 150 0.900 38.726 9.350 11.153 -99.200 -91.000 HIS 152 0.900 42.298 4.992 13.632 -99.200 -91.000 PHE 164 1.000 30.169 5.291 2.787 -99.200 -91.000 TYR 174 0.840 21.081 7.273 -4.386 -99.200 -91.000 TYR 180 0.840 34.846 10.778 -3.486 -99.200 -91.000 PHE 205 1.000 29.153 -10.168 5.618 -99.200 -91.000 PHE 208 1.000 29.942 -5.302 -2.218 -99.200 -91.000 PHE 215 1.000 25.498 3.769 -6.837 -99.200 -91.000 PHE 219 1.000 28.113 -2.276 -6.380 -99.200 -91.000 HIS 225 0.900 39.245 -11.470 -5.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qk1A1 SER 313 HA -0.07 -0.03 0.14 -0.75 4.49 3.78 2qk1A1 SER 313 HB2 -0.00 -0.03 0.14 -0.04 3.95 4.03 2qk1A1 SER 313 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.91 2qk1A1 HIS 314 H -0.46 0.27 0.04 -0.55 8.41 7.71 2qk1A1 HIS 314 HA -0.00 0.16 0.75 -0.75 4.63 4.79 2qk1A1 HIS 314 HB2 0.00 0.03 0.11 -0.04 3.26 3.37 2qk1A1 HIS 314 HB3 0.00 -0.02 -0.09 -0.04 3.20 3.04 2qk1A1 HIS 314 HD2 0.00 -0.04 -0.08 -0.04 6.97 6.81 2qk1A1 HIS 314 HE1 -0.00 0.04 0.02 -0.04 7.75 7.76 2qk1A1 ALA 316 HA 0.06 -0.06 0.31 -0.75 4.34 3.89 2qk1A1 ALA 316 HB3 0.02 -0.01 0.04 -0.04 1.41 1.42 2qk1A1 SER 317 H 0.04 0.19 0.07 -0.55 8.46 8.22 2qk1A1 SER 317 HA 0.09 0.18 0.56 -0.75 4.49 4.57 2qk1A1 SER 317 HB2 0.02 -0.03 0.09 -0.04 3.95 4.00 2qk1A1 SER 317 HB3 0.03 -0.00 0.09 -0.04 3.93 4.00 2qk1A1 LEU 319 HA 0.00 -0.05 0.21 -0.75 4.35 3.76 2qk1A1 LEU 319 HB2 0.00 -0.04 0.12 -0.04 1.64 1.68 2qk1A1 LEU 319 HB3 0.00 -0.03 0.07 -0.04 1.64 1.64 2qk1A1 LEU 319 HG -0.00 0.19 -0.19 -0.04 1.64 1.59 2qk1A1 LEU 319 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2qk1A1 LEU 319 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2qk1A1 PRO 320 HA 0.00 -0.00 0.53 -0.51 4.44 4.46 2qk1A1 PRO 320 HB2 -0.00 0.01 0.01 -0.04 2.28 2.27 2qk1A1 PRO 320 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 2qk1A1 PRO 320 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 2qk1A1 PRO 320 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 2qk1A1 PRO 320 HD2 -0.00 0.07 0.15 -0.04 3.68 3.86 2qk1A1 PRO 320 HD3 0.00 0.12 0.13 -0.04 3.65 3.86 2qk1A1 GLU 321 H 0.01 0.01 0.17 -0.55 8.60 8.25 2qk1A1 GLU 321 HA 0.01 0.23 0.54 -0.75 4.29 4.32 2qk1A1 GLU 321 HB2 0.03 -0.05 -0.12 -0.04 2.09 1.91 2qk1A1 GLU 321 HB3 0.02 0.08 -0.02 -0.04 1.99 2.03 2qk1A1 GLU 321 HG2 0.01 -0.01 0.13 -0.04 2.34 2.43 2qk1A1 GLU 321 HG3 0.02 -0.04 -0.07 -0.04 2.34 2.21 2qk1A1 GLU 322 H 0.02 0.63 0.40 -0.55 8.60 9.11 2qk1A1 GLU 322 HA 0.01 0.16 0.95 -0.75 4.29 4.66 2qk1A1 GLU 322 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 2qk1A1 GLU 322 HB3 -0.01 -0.00 0.08 -0.04 1.99 2.02 2qk1A1 GLU 322 HG2 -0.01 0.01 -0.09 -0.04 2.34 2.21 2qk1A1 GLU 322 HG3 -0.01 0.14 -0.17 -0.04 2.34 2.26 2qk1A1 THR 323 H 0.02 0.25 0.21 -0.55 8.28 8.21 2qk1A1 THR 323 HA 0.08 0.17 0.99 -0.75 4.39 4.88 2qk1A1 THR 323 HB 0.01 -0.16 0.08 -0.04 4.32 4.21 2qk1A1 THR 323 HG23 0.02 0.04 -0.12 -0.04 1.22 1.12 2qk1A1 ILE 324 H 0.11 0.00 0.20 -0.55 8.25 8.01 2qk1A1 ILE 324 HA 0.06 0.31 0.92 -0.75 4.18 4.72 2qk1A1 ILE 324 HB 0.17 0.01 -0.03 -0.04 1.89 2.00 2qk1A1 ILE 324 HG12 0.29 0.02 -0.02 -0.04 1.49 1.73 2qk1A1 ILE 324 HG13 0.28 -0.06 -0.12 -0.04 1.21 1.27 2qk1A1 ILE 324 HG23 -0.01 0.04 -0.29 -0.04 0.93 0.63 2qk1A1 ILE 324 HD13 0.28 0.02 -0.10 -0.04 0.88 1.04 2qk1A1 LEU 325 H 0.02 0.03 0.16 -0.55 8.37 8.03 2qk1A1 LEU 325 HA -0.03 0.11 0.42 -0.75 4.35 4.10 2qk1A1 LEU 325 HB2 -0.13 0.02 0.09 -0.04 1.64 1.58 2qk1A1 LEU 325 HB3 -0.13 0.06 0.06 -0.04 1.64 1.58 2qk1A1 LEU 325 HG -0.29 -0.04 0.05 -0.04 1.64 1.31 2qk1A1 LEU 325 HD13 -0.55 0.02 -0.19 -0.04 0.93 0.18 2qk1A1 LEU 325 HD23 -0.10 0.00 -0.01 -0.04 0.89 0.74 2qk1A1 ASP 326 H -0.00 0.04 -0.31 -0.55 8.40 7.58 2qk1A1 ASP 326 HA -0.02 0.12 0.44 -0.75 4.63 4.41 2qk1A1 ASP 326 HB2 -0.01 0.05 0.05 -0.04 2.71 2.76 2qk1A1 ASP 326 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.65 2qk1A1 LYS 327 H 0.07 0.31 -0.68 -0.55 8.42 7.56 2qk1A1 LYS 327 HA 0.05 0.17 0.72 -0.75 4.32 4.51 2qk1A1 LYS 327 HB2 0.16 0.11 0.05 -0.04 1.87 2.15 2qk1A1 LYS 327 HB3 0.10 -0.02 0.10 -0.04 1.79 1.94 2qk1A1 LYS 327 HG2 0.03 0.02 -0.12 -0.04 1.46 1.35 2qk1A1 LYS 327 HG3 0.03 -0.16 -0.23 -0.04 1.46 1.06 2qk1A1 LYS 327 HD2 -0.01 0.03 0.08 -0.04 1.69 1.75 2qk1A1 LYS 327 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2qk1A1 LYS 327 HE2 -0.02 0.04 0.03 -0.04 2.99 3.00 2qk1A1 LYS 327 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2qk1A1 LEU 328 H -0.04 0.25 -0.29 -0.55 8.37 7.74 2qk1A1 LEU 328 HA -0.44 0.08 0.56 -0.75 4.35 3.80 2qk1A1 LEU 328 HB2 -0.23 0.14 0.15 -0.04 1.64 1.66 2qk1A1 LEU 328 HB3 -0.41 -0.02 -0.03 -0.04 1.64 1.15 2qk1A1 LEU 328 HG -0.55 0.03 0.01 -0.04 1.64 1.09 2qk1A1 LEU 328 HD13 -0.37 -0.02 0.03 -0.04 0.93 0.52 2qk1A1 LEU 328 HD23 -2.02 -0.01 0.01 -0.04 0.89 -1.16 2qk1A1 PRO 329 HA 0.03 0.10 0.40 -0.51 4.44 4.46 2qk1A1 PRO 329 HB2 0.13 -0.13 0.01 -0.04 2.28 2.25 2qk1A1 PRO 329 HB3 0.08 0.02 0.08 -0.04 2.02 2.15 2qk1A1 PRO 329 HG2 0.16 0.03 0.07 -0.04 2.03 2.24 2qk1A1 PRO 329 HG3 0.10 0.14 0.07 -0.04 2.03 2.30 2qk1A1 PRO 329 HD2 -0.11 0.01 0.22 -0.04 3.68 3.76 2qk1A1 PRO 329 HD3 0.03 0.33 0.32 -0.04 3.65 4.29 2qk1A1 LYS 330 H 0.02 0.18 0.17 -0.55 8.42 8.24 2qk1A1 LYS 330 HA 0.01 0.17 0.42 -0.75 4.32 4.16 2qk1A1 LYS 330 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 2qk1A1 LYS 330 HB3 0.01 0.08 0.14 -0.04 1.79 1.98 2qk1A1 LYS 330 HG2 0.02 -0.02 0.10 -0.04 1.46 1.51 2qk1A1 LYS 330 HG3 0.02 -0.02 -0.15 -0.04 1.46 1.27 2qk1A1 LYS 330 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 2qk1A1 LYS 330 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2qk1A1 LYS 330 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.86 2qk1A1 LYS 330 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 2qk1A1 ASP 331 H 0.05 0.08 -0.38 -0.55 8.40 7.60 2qk1A1 ASP 331 HA 0.02 0.19 0.76 -0.75 4.63 4.84 2qk1A1 ASP 331 HB2 0.01 -0.01 0.12 -0.04 2.71 2.79 2qk1A1 ASP 331 HB3 0.02 0.04 -0.01 -0.04 2.70 2.71 2qk1A1 PHE 332 H 0.14 0.59 -0.44 -0.55 8.34 8.08 2qk1A1 PHE 332 HA -0.05 0.04 0.37 -0.75 4.62 4.24 2qk1A1 PHE 332 HB2 -0.12 0.10 0.09 -0.04 3.15 3.17 2qk1A1 PHE 332 HB3 -0.13 0.01 0.04 -0.04 3.06 2.94 2qk1A1 PHE 332 HD2 -0.13 -0.01 -0.09 -0.04 7.28 7.01 2qk1A1 PHE 332 HE2 -0.13 0.07 -0.14 -0.04 7.38 7.14 2qk1A1 PHE 332 HZ -0.08 0.03 -0.07 -0.04 7.32 7.15 2qk1A1 GLN 333 H 0.08 0.21 -0.15 -0.55 8.47 8.06 2qk1A1 GLN 333 HA -0.09 0.09 0.32 -0.75 4.36 3.93 2qk1A1 GLN 333 HB2 0.02 0.03 0.05 -0.04 2.15 2.21 2qk1A1 GLN 333 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 2qk1A1 GLN 333 HG2 -0.03 0.02 -0.05 -0.04 2.40 2.30 2qk1A1 GLN 333 HG3 -0.04 0.02 -0.27 -0.04 2.39 2.06 2qk1A1 GLN 333 HE21 -0.08 0.03 -0.04 -0.04 6.97 6.84 2qk1A1 GLN 333 HE22 -0.06 0.00 -0.08 -0.04 7.69 7.52 2qk1A1 GLU 334 H -0.04 0.07 -0.38 -0.55 8.60 7.70 2qk1A1 GLU 334 HA -0.05 0.09 0.34 -0.75 4.29 3.92 2qk1A1 GLU 334 HB2 -0.02 -0.00 0.06 -0.04 2.09 2.08 2qk1A1 GLU 334 HB3 -0.02 0.08 0.09 -0.04 1.99 2.10 2qk1A1 GLU 334 HG2 -0.02 -0.01 -0.25 -0.04 2.34 2.02 2qk1A1 GLU 334 HG3 -0.02 0.00 -0.01 -0.04 2.34 2.27 2qk1A1 ARG 335 H -0.09 0.55 -0.09 -0.55 8.46 8.28 2qk1A1 ARG 335 HA -0.06 -0.02 0.43 -0.75 4.34 3.94 2qk1A1 ARG 335 HB2 -0.15 0.05 0.12 -0.04 1.90 1.89 2qk1A1 ARG 335 HB3 -0.06 0.07 -0.00 -0.04 1.80 1.76 2qk1A1 ARG 335 HG2 -0.01 -0.08 0.02 -0.04 1.67 1.55 2qk1A1 ARG 335 HG3 -0.02 0.21 0.10 -0.04 1.67 1.91 2qk1A1 ARG 335 HD2 0.03 -0.06 -0.05 -0.04 3.22 3.09 2qk1A1 ARG 335 HD3 0.02 -0.00 -0.07 -0.04 3.22 3.13 2qk1A1 ILE 336 H -0.35 0.70 -0.09 -0.55 8.25 7.96 2qk1A1 ILE 336 HA -0.23 -0.01 0.42 -0.75 4.18 3.60 2qk1A1 ILE 336 HB -0.99 0.06 0.09 -0.04 1.89 1.00 2qk1A1 ILE 336 HG12 -0.28 -0.03 -0.03 -0.04 1.49 1.11 2qk1A1 ILE 336 HG13 -0.16 0.02 0.08 -0.04 1.21 1.10 2qk1A1 ILE 336 HG23 -0.26 0.02 -0.12 -0.04 0.93 0.53 2qk1A1 ILE 336 HD13 -0.22 -0.03 0.04 -0.04 0.88 0.63 2qk1A1 THR 337 H -0.13 0.26 -0.57 -0.55 8.28 7.29 2qk1A1 THR 337 HA -0.08 0.18 0.82 -0.75 4.39 4.55 2qk1A1 THR 337 HB -0.07 -0.07 0.13 -0.04 4.32 4.27 2qk1A1 THR 337 HG23 -0.12 -0.01 -0.06 -0.04 1.22 0.98 2qk1A1 SER 338 H -0.06 0.31 -0.36 -0.55 8.46 7.81 2qk1A1 SER 338 HA -0.01 0.03 0.52 -0.75 4.49 4.28 2qk1A1 SER 338 HB2 -0.01 0.07 0.15 -0.04 3.95 4.12 2qk1A1 SER 338 HB3 -0.01 0.21 0.16 -0.04 3.93 4.25 2qk1A1 SER 339 H 0.03 0.10 0.19 -0.55 8.46 8.23 2qk1A1 SER 339 HA 0.09 0.18 0.50 -0.75 4.49 4.50 2qk1A1 SER 339 HB2 0.07 -0.00 0.09 -0.04 3.95 4.07 2qk1A1 SER 339 HB3 0.04 0.07 0.12 -0.04 3.93 4.12 2qk1A1 LYS 340 H 0.07 0.02 -0.14 -0.55 8.42 7.81 2qk1A1 LYS 340 HA 0.12 0.10 0.59 -0.75 4.32 4.38 2qk1A1 LYS 340 HB2 0.06 0.02 0.13 -0.04 1.87 2.03 2qk1A1 LYS 340 HB3 0.07 -0.11 0.03 -0.04 1.79 1.74 2qk1A1 LYS 340 HG2 0.03 0.05 0.03 -0.04 1.46 1.53 2qk1A1 LYS 340 HG3 0.03 -0.00 0.03 -0.04 1.46 1.48 2qk1A1 LYS 340 HD2 0.01 0.06 0.02 -0.04 1.69 1.74 2qk1A1 LYS 340 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 2qk1A1 LYS 340 HE2 0.04 -0.14 0.00 -0.04 2.99 2.85 2qk1A1 LYS 340 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 2qk1A1 TRP 341 H 0.36 0.21 0.21 -0.55 7.97 8.21 2qk1A1 TRP 341 HA -0.00 0.15 0.40 -0.75 4.62 4.42 2qk1A1 TRP 341 HB2 0.00 -0.03 0.18 -0.04 3.23 3.34 2qk1A1 TRP 341 HB3 0.00 -0.02 0.00 -0.04 3.23 3.18 2qk1A1 TRP 341 HD1 0.00 0.16 0.05 -0.04 7.22 7.39 2qk1A1 TRP 341 HE1 0.00 0.07 0.03 -0.04 10.20 10.27 2qk1A1 TRP 341 HE3 0.00 -0.02 0.02 -0.04 7.59 7.54 2qk1A1 TRP 341 HZ2 -0.00 0.07 -0.08 -0.04 7.44 7.39 2qk1A1 TRP 341 HZ3 -0.00 -0.01 0.04 -0.04 7.13 7.12 2qk1A1 TRP 341 HH2 -0.00 0.09 0.01 -0.04 7.19 7.25 2qk1A1 LYS 342 H 0.19 0.11 -0.09 -0.55 8.42 8.08 2qk1A1 LYS 342 HA 0.12 0.06 0.39 -0.75 4.32 4.13 2qk1A1 LYS 342 HB2 0.07 -0.02 0.04 -0.04 1.87 1.93 2qk1A1 LYS 342 HB3 0.07 0.06 -0.02 -0.04 1.79 1.85 2qk1A1 LYS 342 HG2 0.09 0.03 0.03 -0.04 1.46 1.56 2qk1A1 LYS 342 HG3 0.10 -0.04 0.05 -0.04 1.46 1.52 2qk1A1 LYS 342 HD2 0.05 0.03 -0.00 -0.04 1.69 1.72 2qk1A1 LYS 342 HD3 0.04 0.04 0.01 -0.04 1.68 1.72 2qk1A1 LYS 342 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 2qk1A1 LYS 342 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.96 2qk1A1 ASP 343 H 0.08 0.13 -0.42 -0.55 8.40 7.64 2qk1A1 ASP 343 HA 0.03 0.03 0.40 -0.75 4.63 4.34 2qk1A1 ASP 343 HB2 0.03 0.19 0.13 -0.04 2.71 3.02 2qk1A1 ASP 343 HB3 -0.00 0.08 0.06 -0.04 2.70 2.80 2qk1A1 ARG 344 H 0.03 0.33 -0.13 -0.55 8.46 8.14 2qk1A1 ARG 344 HA -0.08 0.09 0.35 -0.75 4.34 3.95 2qk1A1 ARG 344 HB2 -0.06 -0.04 0.14 -0.04 1.90 1.91 2qk1A1 ARG 344 HB3 -0.07 -0.02 0.06 -0.04 1.80 1.72 2qk1A1 ARG 344 HG2 -0.06 0.10 0.03 -0.04 1.67 1.70 2qk1A1 ARG 344 HG3 -0.00 0.08 -0.01 -0.04 1.67 1.70 2qk1A1 ARG 344 HD2 -0.06 0.06 0.07 -0.04 3.22 3.25 2qk1A1 ARG 344 HD3 -0.03 0.16 -0.07 -0.04 3.22 3.24 2qk1A1 VAL 345 H 0.03 0.51 -0.04 -0.55 8.24 8.20 2qk1A1 VAL 345 HA 0.02 0.05 0.43 -0.75 4.13 3.88 2qk1A1 VAL 345 HB 0.06 0.04 0.10 -0.04 2.12 2.28 2qk1A1 VAL 345 HG13 0.05 0.00 -0.17 -0.04 0.97 0.81 2qk1A1 VAL 345 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 2qk1A1 GLU 346 H 0.06 0.62 -0.13 -0.55 8.60 8.60 2qk1A1 GLU 346 HA 0.08 0.00 0.39 -0.75 4.29 4.02 2qk1A1 GLU 346 HB2 0.05 0.09 0.11 -0.04 2.09 2.30 2qk1A1 GLU 346 HB3 0.07 -0.04 0.02 -0.04 1.99 2.00 2qk1A1 GLU 346 HG2 0.06 -0.07 0.03 -0.04 2.34 2.32 2qk1A1 GLU 346 HG3 0.06 0.36 0.16 -0.04 2.34 2.88 2qk1A1 ALA 347 H 0.04 0.45 -0.31 -0.55 8.40 8.03 2qk1A1 ALA 347 HA 0.16 -0.00 0.41 -0.75 4.34 4.15 2qk1A1 ALA 347 HB3 -0.10 0.03 0.08 -0.04 1.41 1.37 2qk1A1 LEU 348 H 0.12 0.53 -0.12 -0.55 8.37 8.35 2qk1A1 LEU 348 HA 0.45 0.03 0.42 -0.75 4.35 4.50 2qk1A1 LEU 348 HB2 0.11 0.03 0.19 -0.04 1.64 1.93 2qk1A1 LEU 348 HB3 0.18 -0.04 -0.04 -0.04 1.64 1.69 2qk1A1 LEU 348 HG 0.08 0.15 0.08 -0.04 1.64 1.91 2qk1A1 LEU 348 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 2qk1A1 LEU 348 HD23 0.41 -0.01 -0.05 -0.04 0.89 1.20 2qk1A1 GLU 349 H 0.15 0.84 0.02 -0.55 8.60 9.07 2qk1A1 GLU 349 HA 0.24 0.03 0.45 -0.75 4.29 4.26 2qk1A1 GLU 349 HB2 0.10 -0.00 0.10 -0.04 2.09 2.24 2qk1A1 GLU 349 HB3 0.12 0.03 0.10 -0.04 1.99 2.20 2qk1A1 GLU 349 HG2 0.13 0.00 -0.14 -0.04 2.34 2.30 2qk1A1 GLU 349 HG3 0.17 -0.03 0.06 -0.04 2.34 2.50 2qk1A1 GLU 350 H 0.19 0.64 -0.13 -0.55 8.60 8.76 2qk1A1 GLU 350 HA 0.13 0.02 0.50 -0.75 4.29 4.19 2qk1A1 GLU 350 HB2 0.17 0.23 0.19 -0.04 2.09 2.64 2qk1A1 GLU 350 HB3 0.15 -0.03 -0.00 -0.04 1.99 2.06 2qk1A1 GLU 350 HG2 0.09 -0.03 0.04 -0.04 2.34 2.40 2qk1A1 GLU 350 HG3 0.10 -0.04 0.05 -0.04 2.34 2.41 2qk1A1 PHE 351 H 0.39 0.44 -0.20 -0.55 8.34 8.42 2qk1A1 PHE 351 HA 0.06 0.07 0.46 -0.75 4.62 4.46 2qk1A1 PHE 351 HB2 0.15 0.07 0.17 -0.04 3.15 3.50 2qk1A1 PHE 351 HB3 0.23 0.10 0.12 -0.04 3.06 3.47 2qk1A1 PHE 351 HD2 0.08 0.05 -0.01 -0.04 7.28 7.36 2qk1A1 PHE 351 HE2 -0.00 0.04 -0.22 -0.04 7.38 7.15 2qk1A1 PHE 351 HZ -0.05 -0.01 -0.16 -0.04 7.32 7.06 2qk1A1 TRP 352 H 0.41 0.47 -0.21 -0.55 7.97 8.09 2qk1A1 TRP 352 HA -0.08 -0.06 0.49 -0.75 4.62 4.21 2qk1A1 TRP 352 HB2 0.05 0.03 0.10 -0.04 3.23 3.37 2qk1A1 TRP 352 HB3 0.05 0.05 0.21 -0.04 3.23 3.50 2qk1A1 TRP 352 HD1 0.00 -0.00 -0.12 -0.04 7.22 7.06 2qk1A1 TRP 352 HE1 -0.02 0.02 -0.08 -0.04 10.20 10.08 2qk1A1 TRP 352 HE3 -0.04 -0.04 -0.05 -0.04 7.59 7.42 2qk1A1 TRP 352 HZ2 -0.03 0.04 -0.04 -0.04 7.44 7.37 2qk1A1 TRP 352 HZ3 -0.06 0.04 -0.14 -0.04 7.13 6.93 2qk1A1 TRP 352 HH2 -0.04 0.07 -0.08 -0.04 7.19 7.10 2qk1A1 ASP 353 H 0.20 0.75 0.04 -0.55 8.40 8.84 2qk1A1 ASP 353 HA -0.17 0.03 0.36 -0.75 4.63 4.09 2qk1A1 ASP 353 HB2 0.07 0.01 0.16 -0.04 2.71 2.90 2qk1A1 ASP 353 HB3 0.02 -0.02 -0.02 -0.04 2.70 2.64 2qk1A1 SER 354 H -0.05 0.47 -0.15 -0.55 8.46 8.18 2qk1A1 SER 354 HA -0.11 0.15 0.64 -0.75 4.49 4.42 2qk1A1 SER 354 HB2 -0.01 0.11 0.09 -0.04 3.95 4.09 2qk1A1 SER 354 HB3 -0.04 -0.04 0.07 -0.04 3.93 3.88 2qk1A1 VAL 355 H -0.33 0.32 -0.23 -0.55 8.24 7.45 2qk1A1 VAL 355 HA -0.25 0.25 1.11 -0.75 4.13 4.48 2qk1A1 VAL 355 HB -1.11 0.08 0.21 -0.04 2.12 1.26 2qk1A1 VAL 355 HG13 -0.32 -0.01 -0.11 -0.04 0.97 0.49 2qk1A1 VAL 355 HG23 -0.10 0.00 -0.13 -0.04 0.95 0.68 2qk1A1 LEU 356 H -0.66 0.40 0.22 -0.55 8.37 7.78 2qk1A1 LEU 356 HA -0.33 0.03 0.38 -0.75 4.35 3.67 2qk1A1 LEU 356 HB2 -0.35 -0.02 0.16 -0.04 1.64 1.39 2qk1A1 LEU 356 HB3 -0.16 0.03 -0.02 -0.04 1.64 1.45 2qk1A1 LEU 356 HG -0.61 0.03 -0.04 -0.04 1.64 0.98 2qk1A1 LEU 356 HD13 0.44 0.01 -0.03 -0.04 0.93 1.31 2qk1A1 LEU 356 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2qk1A1 SER 357 H -1.18 0.65 0.05 -0.55 8.46 7.44 2qk1A1 SER 357 HA -1.19 0.02 0.31 -0.75 4.49 2.87 2qk1A1 SER 357 HB2 -0.54 -0.07 0.05 -0.04 3.95 3.35 2qk1A1 SER 357 HB3 -2.13 -0.08 -0.00 -0.04 3.93 1.68 2qk1A1 GLN 358 H -0.38 0.20 -0.68 -0.55 8.47 7.06 2qk1A1 GLN 358 HA -0.17 0.18 0.80 -0.75 4.36 4.41 2qk1A1 GLN 358 HB2 -0.17 0.08 -0.07 -0.04 2.15 1.95 2qk1A1 GLN 358 HB3 -0.12 -0.07 0.08 -0.04 2.02 1.88 2qk1A1 GLN 358 HG2 -0.22 0.05 -0.20 -0.04 2.40 1.99 2qk1A1 GLN 358 HG3 -0.12 -0.04 -0.05 -0.04 2.39 2.13 2qk1A1 GLN 358 HE21 -0.10 -0.05 -0.11 -0.04 6.97 6.67 2qk1A1 GLN 358 HE22 -0.19 0.03 -0.20 -0.04 7.69 7.29 2qk1A1 THR 359 H -0.25 0.48 -0.17 -0.55 8.28 7.80 2qk1A1 THR 359 HA -0.10 -0.04 0.43 -0.75 4.39 3.93 2qk1A1 THR 359 HB -0.13 0.12 0.06 -0.04 4.32 4.34 2qk1A1 THR 359 HG23 -0.04 -0.04 -0.29 -0.04 1.22 0.81 2qk1A1 LYS 360 H -0.05 0.01 0.18 -0.55 8.42 8.01 2qk1A1 LYS 360 HA -0.04 0.25 0.94 -0.75 4.32 4.72 2qk1A1 LYS 360 HB2 -0.03 -0.01 0.08 -0.04 1.87 1.87 2qk1A1 LYS 360 HB3 -0.02 0.00 0.05 -0.04 1.79 1.78 2qk1A1 LYS 360 HG2 -0.04 0.03 -0.12 -0.04 1.46 1.30 2qk1A1 LYS 360 HG3 -0.05 0.13 -0.09 -0.04 1.46 1.42 2qk1A1 LYS 360 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 2qk1A1 LYS 360 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.56 2qk1A1 LYS 360 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 2qk1A1 LYS 360 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.88 2qk1A1 LYS 361 H -0.02 0.00 0.07 -0.55 8.42 7.92 2qk1A1 LYS 361 HA -0.01 0.29 0.68 -0.75 4.32 4.53 2qk1A1 LYS 361 HB2 -0.00 0.13 -0.20 -0.04 1.87 1.75 2qk1A1 LYS 361 HB3 -0.00 0.04 0.01 -0.04 1.79 1.79 2qk1A1 LYS 361 HG2 0.01 -0.18 -0.22 -0.04 1.46 1.02 2qk1A1 LYS 361 HG3 0.00 0.10 0.04 -0.04 1.46 1.56 2qk1A1 LYS 361 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 2qk1A1 LYS 361 HD3 0.00 0.15 -0.32 -0.04 1.68 1.47 2qk1A1 LYS 361 HE2 0.01 -0.15 -0.07 -0.04 2.99 2.73 2qk1A1 LYS 361 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2qk1A1 LEU 362 H -0.01 0.77 0.14 -0.55 8.37 8.73 2qk1A1 LEU 362 HA 0.05 0.16 1.00 -0.75 4.35 4.80 2qk1A1 LEU 362 HB2 -0.03 0.07 -0.15 -0.04 1.64 1.48 2qk1A1 LEU 362 HB3 0.06 0.01 -0.06 -0.04 1.64 1.61 2qk1A1 LEU 362 HG -0.02 0.01 -0.27 -0.04 1.64 1.31 2qk1A1 LEU 362 HD13 -0.11 0.01 -0.09 -0.04 0.93 0.69 2qk1A1 LEU 362 HD23 0.09 -0.01 -0.15 -0.04 0.89 0.77 2qk1A1 LYS 363 H 0.11 0.53 0.33 -0.55 8.42 8.83 2qk1A1 LYS 363 HA 0.07 0.07 0.61 -0.75 4.32 4.31 2qk1A1 LYS 363 HB2 0.05 0.02 -0.05 -0.04 1.87 1.85 2qk1A1 LYS 363 HB3 0.09 -0.05 0.05 -0.04 1.79 1.84 2qk1A1 LYS 363 HG2 0.06 0.02 -0.31 -0.04 1.46 1.19 2qk1A1 LYS 363 HG3 0.04 -0.05 0.03 -0.04 1.46 1.44 2qk1A1 LYS 363 HD2 0.02 0.01 -0.10 -0.04 1.69 1.59 2qk1A1 LYS 363 HD3 0.03 -0.05 -0.11 -0.04 1.68 1.51 2qk1A1 LYS 363 HE2 0.02 0.27 -0.03 -0.04 2.99 3.21 2qk1A1 LYS 363 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 2qk1A1 SER 364 H 0.08 0.08 0.22 -0.55 8.46 8.30 2qk1A1 SER 364 HA 0.29 0.20 0.82 -0.75 4.49 5.04 2qk1A1 SER 364 HB2 0.10 -0.01 0.07 -0.04 3.95 4.07 2qk1A1 SER 364 HB3 0.10 0.12 0.08 -0.04 3.93 4.19 2qk1A1 THR 365 H 0.06 0.05 0.13 -0.55 8.28 7.96 2qk1A1 THR 365 HA 0.03 -0.01 0.40 -0.75 4.39 4.06 2qk1A1 THR 365 HB 0.02 0.02 0.11 -0.04 4.32 4.44 2qk1A1 THR 365 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 2qk1A1 SER 366 H 0.02 0.12 0.19 -0.55 8.46 8.24 2qk1A1 SER 366 HA -0.00 -0.02 0.32 -0.75 4.49 4.03 2qk1A1 SER 366 HB2 -0.00 0.21 -0.12 -0.04 3.95 3.99 2qk1A1 SER 366 HB3 -0.01 -0.03 0.19 -0.04 3.93 4.04 2qk1A1 GLN 367 H 0.02 0.56 -0.42 -0.55 8.47 8.08 2qk1A1 GLN 367 HA -0.16 0.08 0.84 -0.75 4.36 4.38 2qk1A1 GLN 367 HB2 0.06 0.18 0.07 -0.04 2.15 2.41 2qk1A1 GLN 367 HB3 -0.53 -0.15 -0.00 -0.04 2.02 1.30 2qk1A1 GLN 367 HG2 0.01 0.23 -0.45 -0.04 2.40 2.15 2qk1A1 GLN 367 HG3 0.06 0.08 -0.13 -0.04 2.39 2.35 2qk1A1 GLN 367 HE21 -0.04 -0.07 -0.05 -0.04 6.97 6.77 2qk1A1 GLN 367 HE22 -0.02 0.14 -0.22 -0.04 7.69 7.56 2qk1A1 ASN 368 H -0.15 0.22 0.02 -0.55 8.53 8.08 2qk1A1 ASN 368 HA 0.09 0.17 0.83 -0.75 4.76 5.09 2qk1A1 ASN 368 HB2 -0.01 0.07 0.04 -0.04 2.88 2.93 2qk1A1 ASN 368 HB3 -0.06 0.01 0.21 -0.04 2.79 2.91 2qk1A1 ASN 368 HD21 0.03 0.01 0.00 -0.04 7.03 7.04 2qk1A1 ASN 368 HD22 0.01 0.06 0.02 -0.04 7.74 7.78 2qk1A1 TYR 369 H 0.17 0.37 0.14 -0.55 8.29 8.42 2qk1A1 TYR 369 HA -0.13 0.11 0.56 -0.75 4.56 4.34 2qk1A1 TYR 369 HB2 -0.87 0.06 0.05 -0.04 3.06 2.26 2qk1A1 TYR 369 HB3 -0.31 -0.04 0.11 -0.04 2.98 2.71 2qk1A1 TYR 369 HD2 0.09 0.00 0.03 -0.04 7.15 7.24 2qk1A1 TYR 369 HE2 0.08 0.06 0.05 -0.04 6.85 7.00 2qk1A1 SER 370 H -0.04 0.10 -0.33 -0.55 8.46 7.64 2qk1A1 SER 370 HA -0.18 0.10 0.30 -0.75 4.49 3.94 2qk1A1 SER 370 HB2 0.04 0.08 -0.03 -0.04 3.95 4.00 2qk1A1 SER 370 HB3 0.16 0.01 0.04 -0.04 3.93 4.10 2qk1A1 ASN 371 H -0.06 0.17 -0.16 -0.55 8.53 7.94 2qk1A1 ASN 371 HA -0.04 0.10 0.38 -0.75 4.76 4.44 2qk1A1 ASN 371 HB2 -0.05 0.02 0.09 -0.04 2.88 2.90 2qk1A1 ASN 371 HB3 -0.08 -0.00 0.09 -0.04 2.79 2.76 2qk1A1 ASN 371 HD21 -0.04 0.02 -0.03 -0.04 7.03 6.94 2qk1A1 ASN 371 HD22 -0.04 -0.00 0.03 -0.04 7.74 7.69 2qk1A1 LEU 372 H -0.10 0.13 -0.18 -0.55 8.37 7.66 2qk1A1 LEU 372 HA -0.21 0.06 0.41 -0.75 4.35 3.86 2qk1A1 LEU 372 HB2 -0.16 -0.02 0.08 -0.04 1.64 1.50 2qk1A1 LEU 372 HB3 -0.03 0.08 0.11 -0.04 1.64 1.75 2qk1A1 LEU 372 HG -0.20 0.03 -0.22 -0.04 1.64 1.21 2qk1A1 LEU 372 HD13 -0.54 -0.01 0.01 -0.04 0.93 0.35 2qk1A1 LEU 372 HD23 0.16 0.01 -0.06 -0.04 0.89 0.95 2qk1A1 LEU 373 H -0.08 0.61 -0.04 -0.55 8.37 8.31 2qk1A1 LEU 373 HA 0.20 0.04 0.43 -0.75 4.35 4.26 2qk1A1 LEU 373 HB2 -0.15 0.02 0.05 -0.04 1.64 1.52 2qk1A1 LEU 373 HB3 0.03 0.04 -0.03 -0.04 1.64 1.64 2qk1A1 LEU 373 HG -0.05 0.02 0.03 -0.04 1.64 1.60 2qk1A1 LEU 373 HD13 -0.61 -0.01 -0.11 -0.04 0.93 0.15 2qk1A1 LEU 373 HD23 0.30 0.01 -0.04 -0.04 0.89 1.11 2qk1A1 GLY 374 H -0.04 0.60 -0.23 -0.55 8.43 8.21 2qk1A1 GLY 374 HA2 0.05 0.08 0.45 -0.51 4.01 4.07 2qk1A1 GLY 374 HA3 0.01 0.05 0.31 -0.51 4.01 3.87 2qk1A1 ILE 375 H -0.07 0.46 -0.19 -0.55 8.25 7.90 2qk1A1 ILE 375 HA -0.01 0.02 0.44 -0.75 4.18 3.87 2qk1A1 ILE 375 HB -0.18 0.15 0.21 -0.04 1.89 2.03 2qk1A1 ILE 375 HG12 -0.07 -0.03 0.01 -0.04 1.49 1.36 2qk1A1 ILE 375 HG13 -0.06 0.15 0.08 -0.04 1.21 1.34 2qk1A1 ILE 375 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 2qk1A1 ILE 375 HD13 0.02 -0.04 -0.09 -0.04 0.88 0.73 2qk1A1 TYR 376 H -0.05 0.49 -0.13 -0.55 8.29 8.04 2qk1A1 TYR 376 HA 0.07 -0.03 0.40 -0.75 4.56 4.25 2qk1A1 TYR 376 HB2 0.08 0.11 0.15 -0.04 3.06 3.36 2qk1A1 TYR 376 HB3 0.07 0.01 -0.01 -0.04 2.98 3.01 2qk1A1 TYR 376 HD2 0.11 -0.04 -0.06 -0.04 7.15 7.13 2qk1A1 TYR 376 HE2 0.23 -0.03 -0.10 -0.04 6.85 6.91 2qk1A1 GLY 377 H 0.16 0.63 -0.16 -0.55 8.43 8.51 2qk1A1 GLY 377 HA2 0.10 -0.03 0.43 -0.51 4.01 4.00 2qk1A1 GLY 377 HA3 0.10 0.34 0.40 -0.51 4.01 4.35 2qk1A1 HIS 378 H 0.17 0.57 -0.18 -0.55 8.41 8.43 2qk1A1 HIS 378 HA 0.01 0.02 0.43 -0.75 4.63 4.34 2qk1A1 HIS 378 HB2 0.01 0.03 0.13 -0.04 3.26 3.38 2qk1A1 HIS 378 HB3 0.00 0.12 0.18 -0.04 3.20 3.46 2qk1A1 HIS 378 HD2 0.00 -0.01 -0.00 -0.04 6.97 6.92 2qk1A1 HIS 378 HE1 -0.02 -0.01 -0.09 -0.04 7.75 7.58 2qk1A1 ILE 379 H 0.16 0.53 -0.16 -0.55 8.25 8.23 2qk1A1 ILE 379 HA 0.04 -0.07 0.42 -0.75 4.18 3.81 2qk1A1 ILE 379 HB 0.12 0.15 0.18 -0.04 1.89 2.30 2qk1A1 ILE 379 HG12 0.05 -0.07 0.04 -0.04 1.49 1.47 2qk1A1 ILE 379 HG13 0.13 0.18 0.10 -0.04 1.21 1.58 2qk1A1 ILE 379 HG23 -0.01 -0.02 -0.27 -0.04 0.93 0.59 2qk1A1 ILE 379 HD13 0.11 -0.03 -0.05 -0.04 0.88 0.86 2qk1A1 ILE 380 H 0.04 0.67 -0.09 -0.55 8.25 8.32 2qk1A1 ILE 380 HA -0.04 -0.07 0.35 -0.75 4.18 3.66 2qk1A1 ILE 380 HB 0.01 0.11 0.09 -0.04 1.89 2.06 2qk1A1 ILE 380 HG12 -0.03 -0.03 -0.00 -0.04 1.49 1.39 2qk1A1 ILE 380 HG13 0.03 0.09 0.05 -0.04 1.21 1.34 2qk1A1 ILE 380 HG23 -0.04 0.01 -0.28 -0.04 0.93 0.58 2qk1A1 ILE 380 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.61 2qk1A1 GLN 381 H -0.05 0.46 -0.26 -0.55 8.47 8.07 2qk1A1 GLN 381 HA -0.06 0.09 0.47 -0.75 4.36 4.11 2qk1A1 GLN 381 HB2 -0.04 -0.02 0.11 -0.04 2.15 2.16 2qk1A1 GLN 381 HB3 -0.13 0.03 0.16 -0.04 2.02 2.04 2qk1A1 GLN 381 HG2 -0.06 -0.07 -0.06 -0.04 2.40 2.17 2qk1A1 GLN 381 HG3 -0.07 0.01 -0.18 -0.04 2.39 2.11 2qk1A1 GLN 381 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2qk1A1 GLN 381 HE22 -0.03 0.03 0.04 -0.04 7.69 7.69 2qk1A1 LYS 382 H -0.22 0.58 0.02 -0.55 8.42 8.25 2qk1A1 LYS 382 HA -0.10 0.26 1.10 -0.75 4.32 4.82 2qk1A1 LYS 382 HB2 -0.48 0.04 0.02 -0.04 1.87 1.41 2qk1A1 LYS 382 HB3 -0.14 -0.10 0.05 -0.04 1.79 1.56 2qk1A1 LYS 382 HG2 -0.11 0.03 -0.14 -0.04 1.46 1.20 2qk1A1 LYS 382 HG3 -0.22 -0.04 -0.29 -0.04 1.46 0.86 2qk1A1 LYS 382 HD2 -0.43 0.00 -0.02 -0.04 1.69 1.19 2qk1A1 LYS 382 HD3 -0.08 -0.05 -0.03 -0.04 1.68 1.47 2qk1A1 LYS 382 HE2 -0.04 -0.00 -0.05 -0.04 2.99 2.86 2qk1A1 LYS 382 HE3 -0.08 0.02 -0.05 -0.04 2.99 2.84 2qk1A1 ASP 383 H -0.11 0.52 0.15 -0.55 8.40 8.41 2qk1A1 ASP 383 HA -0.09 -0.04 0.43 -0.75 4.63 4.17 2qk1A1 ASP 383 HB2 -0.08 0.03 0.22 -0.04 2.71 2.84 2qk1A1 ASP 383 HB3 -0.15 0.03 0.03 -0.04 2.70 2.57 2qk1A1 ALA 384 H -0.13 0.10 0.22 -0.55 8.40 8.04 2qk1A1 ALA 384 HA -0.05 0.21 0.50 -0.75 4.34 4.24 2qk1A1 ALA 384 HB3 0.13 -0.00 0.13 -0.04 1.41 1.63 2qk1A1 ASN 385 H -0.58 0.08 -0.21 -0.55 8.53 7.28 2qk1A1 ASN 385 HA -0.88 0.16 0.80 -0.75 4.76 4.08 2qk1A1 ASN 385 HB2 -2.74 0.07 0.09 -0.04 2.88 0.26 2qk1A1 ASN 385 HB3 -0.83 0.03 0.19 -0.04 2.79 2.14 2qk1A1 ASN 385 HD21 -0.04 0.04 -0.03 -0.04 7.03 6.96 2qk1A1 ASN 385 HD22 -0.36 0.09 0.04 -0.04 7.74 7.46 2qk1A1 ILE 386 H -0.16 0.28 0.16 -0.55 8.25 7.98 2qk1A1 ILE 386 HA -0.12 0.22 0.33 -0.75 4.18 3.85 2qk1A1 ILE 386 HB -0.06 -0.01 0.10 -0.04 1.89 1.88 2qk1A1 ILE 386 HG12 -0.02 -0.00 0.14 -0.04 1.49 1.57 2qk1A1 ILE 386 HG13 -0.03 -0.03 -0.12 -0.04 1.21 0.99 2qk1A1 ILE 386 HG23 -0.05 0.06 0.05 -0.04 0.93 0.95 2qk1A1 ILE 386 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 2qk1A1 GLN 387 H -0.14 0.06 -0.36 -0.55 8.47 7.47 2qk1A1 GLN 387 HA -0.07 0.13 0.51 -0.75 4.36 4.18 2qk1A1 GLN 387 HB2 -0.01 0.02 0.05 -0.04 2.15 2.16 2qk1A1 GLN 387 HB3 -0.05 -0.02 0.00 -0.04 2.02 1.90 2qk1A1 GLN 387 HG2 0.01 0.02 -0.03 -0.04 2.40 2.36 2qk1A1 GLN 387 HG3 -0.03 0.01 -0.15 -0.04 2.39 2.18 2qk1A1 GLN 387 HE21 -0.07 0.06 -0.01 -0.04 6.97 6.90 2qk1A1 GLN 387 HE22 -0.06 -0.01 0.01 -0.04 7.69 7.59 2qk1A1 ALA 388 H -0.20 0.20 -0.17 -0.55 8.40 7.68 2qk1A1 ALA 388 HA -0.07 0.05 0.43 -0.75 4.34 3.99 2qk1A1 ALA 388 HB3 -0.17 0.05 0.05 -0.04 1.41 1.31 2qk1A1 VAL 389 H -0.14 0.27 -0.26 -0.55 8.24 7.57 2qk1A1 VAL 389 HA -0.07 0.08 0.24 -0.75 4.13 3.62 2qk1A1 VAL 389 HB -0.10 0.02 0.13 -0.04 2.12 2.13 2qk1A1 VAL 389 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.74 2qk1A1 VAL 389 HG23 -0.11 0.08 -0.09 -0.04 0.95 0.79 2qk1A1 ALA 390 H -0.10 0.43 -0.21 -0.55 8.40 7.98 2qk1A1 ALA 390 HA -0.12 0.09 0.42 -0.75 4.34 3.98 2qk1A1 ALA 390 HB3 -0.11 0.02 0.09 -0.04 1.41 1.37 2qk1A1 LEU 391 H -0.12 0.42 -0.25 -0.55 8.37 7.88 2qk1A1 LEU 391 HA -0.32 0.03 0.39 -0.75 4.35 3.70 2qk1A1 LEU 391 HB2 -0.05 0.09 0.14 -0.04 1.64 1.77 2qk1A1 LEU 391 HB3 -0.04 -0.04 -0.07 -0.04 1.64 1.45 2qk1A1 LEU 391 HG -0.10 0.09 0.06 -0.04 1.64 1.65 2qk1A1 LEU 391 HD13 0.01 -0.05 -0.03 -0.04 0.93 0.82 2qk1A1 LEU 391 HD23 -0.17 -0.00 -0.04 -0.04 0.89 0.63 2qk1A1 ALA 392 H -0.09 0.57 -0.20 -0.55 8.40 8.13 2qk1A1 ALA 392 HA -0.35 -0.02 0.45 -0.75 4.34 3.66 2qk1A1 ALA 392 HB3 0.06 0.03 0.11 -0.04 1.41 1.56 2qk1A1 ALA 393 H -0.14 0.61 -0.14 -0.55 8.40 8.18 2qk1A1 ALA 393 HA -0.09 0.01 0.38 -0.75 4.34 3.88 2qk1A1 ALA 393 HB3 -0.10 0.06 -0.04 -0.04 1.41 1.28 2qk1A1 GLN 394 H -0.28 0.58 -0.16 -0.55 8.47 8.06 2qk1A1 GLN 394 HA -0.27 0.04 0.39 -0.75 4.36 3.77 2qk1A1 GLN 394 HB2 -0.47 0.03 0.10 -0.04 2.15 1.77 2qk1A1 GLN 394 HB3 -0.72 0.08 0.14 -0.04 2.02 1.48 2qk1A1 GLN 394 HG2 -2.34 -0.01 -0.20 -0.04 2.40 -0.19 2qk1A1 GLN 394 HG3 -0.65 -0.00 0.01 -0.04 2.39 1.71 2qk1A1 GLN 394 HE21 -0.27 -0.04 -0.04 -0.04 6.97 6.58 2qk1A1 GLN 394 HE22 -0.27 0.03 -0.03 -0.04 7.69 7.38 2qk1A1 SER 395 H -0.36 0.48 -0.28 -0.55 8.46 7.76 2qk1A1 SER 395 HA 0.25 0.01 0.40 -0.75 4.49 4.40 2qk1A1 SER 395 HB2 -1.03 0.11 0.16 -0.04 3.95 3.15 2qk1A1 SER 395 HB3 -0.26 -0.10 -0.00 -0.04 3.93 3.53 2qk1A1 VAL 396 H -0.24 0.64 -0.10 -0.55 8.24 7.98 2qk1A1 VAL 396 HA 0.10 -0.05 0.40 -0.75 4.13 3.82 2qk1A1 VAL 396 HB -0.02 0.15 0.14 -0.04 2.12 2.35 2qk1A1 VAL 396 HG13 0.14 -0.01 -0.17 -0.04 0.97 0.88 2qk1A1 VAL 396 HG23 0.08 0.03 -0.01 -0.04 0.95 1.01 2qk1A1 GLU 397 H -0.06 0.60 -0.17 -0.55 8.60 8.43 2qk1A1 GLU 397 HA -0.05 0.01 0.37 -0.75 4.29 3.86 2qk1A1 GLU 397 HB2 -0.05 0.07 0.09 -0.04 2.09 2.16 2qk1A1 GLU 397 HB3 -0.03 0.12 0.08 -0.04 1.99 2.13 2qk1A1 GLU 397 HG2 -0.00 0.01 -0.05 -0.04 2.34 2.25 2qk1A1 GLU 397 HG3 -0.01 -0.04 -0.24 -0.04 2.34 2.00 2qk1A1 LEU 398 H 0.09 0.45 -0.27 -0.55 8.37 8.09 2qk1A1 LEU 398 HA 0.08 0.06 0.36 -0.75 4.35 4.09 2qk1A1 LEU 398 HB2 0.48 0.06 0.07 -0.04 1.64 2.21 2qk1A1 LEU 398 HB3 0.29 0.05 0.12 -0.04 1.64 2.05 2qk1A1 LEU 398 HG -0.08 -0.04 -0.20 -0.04 1.64 1.29 2qk1A1 LEU 398 HD13 -0.01 -0.03 -0.32 -0.04 0.93 0.52 2qk1A1 LEU 398 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 2qk1A1 ILE 399 H 0.07 0.54 -0.11 -0.55 8.25 8.20 2qk1A1 ILE 399 HA -0.02 -0.00 0.32 -0.75 4.18 3.72 2qk1A1 ILE 399 HB 0.16 0.10 0.12 -0.04 1.89 2.23 2qk1A1 ILE 399 HG12 0.10 -0.07 -0.03 -0.04 1.49 1.45 2qk1A1 ILE 399 HG13 0.16 0.25 0.07 -0.04 1.21 1.65 2qk1A1 ILE 399 HG23 -0.03 -0.04 -0.13 -0.04 0.93 0.70 2qk1A1 ILE 399 HD13 0.34 -0.04 -0.09 -0.04 0.88 1.05 2qk1A1 CYS 400 H -0.19 0.60 -0.20 -0.55 8.50 8.17 2qk1A1 CYS 400 HA -0.76 -0.04 0.41 -0.75 4.58 3.44 2qk1A1 CYS 400 HB2 -1.12 -0.02 0.04 -0.04 2.97 1.83 2qk1A1 CYS 400 HB3 -0.39 0.13 0.08 -0.04 2.97 2.75 2qk1A1 ASP 401 H -0.17 0.58 -0.10 -0.55 8.40 8.17 2qk1A1 ASP 401 HA -0.24 0.01 0.40 -0.75 4.63 4.05 2qk1A1 ASP 401 HB2 0.03 0.02 0.11 -0.04 2.71 2.83 2qk1A1 ASP 401 HB3 -0.00 0.07 0.09 -0.04 2.70 2.81 2qk1A1 LYS 402 H -0.10 0.44 -0.26 -0.55 8.42 7.95 2qk1A1 LYS 402 HA -0.04 0.26 0.75 -0.75 4.32 4.53 2qk1A1 LYS 402 HB2 -0.05 -0.03 -0.11 -0.04 1.87 1.65 2qk1A1 LYS 402 HB3 -0.03 -0.19 -0.26 -0.04 1.79 1.27 2qk1A1 LYS 402 HG2 -0.02 0.10 -0.08 -0.04 1.46 1.42 2qk1A1 LYS 402 HG3 -0.04 0.07 -0.27 -0.04 1.46 1.18 2qk1A1 LYS 402 HD2 -0.02 0.15 -0.15 -0.04 1.69 1.64 2qk1A1 LYS 402 HD3 -0.01 0.05 -0.41 -0.04 1.68 1.27 2qk1A1 LYS 402 HE2 0.01 -0.09 -0.09 -0.04 2.99 2.77 2qk1A1 LYS 402 HE3 -0.02 0.18 -0.01 -0.04 2.99 3.10 2qk1A1 LEU 403 H -0.13 0.35 -0.13 -0.55 8.37 7.90 2qk1A1 LEU 403 HA -0.03 0.09 0.74 -0.75 4.35 4.40 2qk1A1 LEU 403 HB2 -0.12 -0.06 0.06 -0.04 1.64 1.48 2qk1A1 LEU 403 HB3 0.03 0.07 0.16 -0.04 1.64 1.85 2qk1A1 LEU 403 HG 0.08 -0.07 -0.17 -0.04 1.64 1.43 2qk1A1 LEU 403 HD13 0.04 0.01 -0.19 -0.04 0.93 0.74 2qk1A1 LEU 403 HD23 -0.03 -0.02 -0.20 -0.04 0.89 0.59 2qk1A1 LYS 404 H -0.30 0.48 0.07 -0.55 8.42 8.12 2qk1A1 LYS 404 HA -0.75 0.11 0.34 -0.75 4.32 3.27 2qk1A1 LYS 404 HB2 -0.03 0.17 0.03 -0.04 1.87 1.99 2qk1A1 LYS 404 HB3 0.03 -0.15 0.22 -0.04 1.79 1.84 2qk1A1 LYS 404 HG2 -0.15 0.08 -0.01 -0.04 1.46 1.35 2qk1A1 LYS 404 HG3 -0.08 -0.03 -0.55 -0.04 1.46 0.75 2qk1A1 LYS 404 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.62 2qk1A1 LYS 404 HD3 0.17 -0.07 0.02 -0.04 1.68 1.76 2qk1A1 LYS 404 HE2 0.02 0.05 0.01 -0.04 2.99 3.03 2qk1A1 LYS 404 HE3 0.05 -0.09 0.02 -0.04 2.99 2.94 2qk1A1 THR 405 H 0.01 0.18 0.20 -0.55 8.28 8.12 2qk1A1 THR 405 HA 0.04 0.06 0.69 -0.75 4.39 4.42 2qk1A1 THR 405 HB -0.05 -0.04 0.03 -0.04 4.32 4.23 2qk1A1 THR 405 HG23 -0.28 0.06 -0.05 -0.04 1.22 0.91 2qk1A1 PRO 406 HA 0.05 0.09 0.28 -0.51 4.44 4.35 2qk1A1 PRO 406 HB2 0.02 -0.03 0.04 -0.04 2.28 2.26 2qk1A1 PRO 406 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 2qk1A1 PRO 406 HG2 0.02 0.00 -0.05 -0.04 2.03 1.96 2qk1A1 PRO 406 HG3 0.01 0.01 0.06 -0.04 2.03 2.08 2qk1A1 PRO 406 HD2 0.02 0.13 0.26 -0.04 3.68 4.05 2qk1A1 PRO 406 HD3 0.01 0.11 0.27 -0.04 3.65 3.99 2qk1A1 GLY 407 H 0.04 0.26 -0.20 -0.55 8.43 7.98 2qk1A1 GLY 407 HA2 0.05 -0.09 0.33 -0.51 4.01 3.79 2qk1A1 GLY 407 HA3 0.08 0.15 0.24 -0.51 4.01 3.97 2qk1A1 PHE 408 H 0.19 0.87 -0.07 -0.55 8.34 8.78 2qk1A1 PHE 408 HA 0.30 -0.07 0.56 -0.75 4.62 4.66 2qk1A1 PHE 408 HB2 -0.03 0.09 0.07 -0.04 3.15 3.24 2qk1A1 PHE 408 HB3 0.08 0.01 0.04 -0.04 3.06 3.15 2qk1A1 PHE 408 HD2 0.10 0.04 -0.20 -0.04 7.28 7.18 2qk1A1 PHE 408 HE2 0.05 -0.03 -0.15 -0.04 7.38 7.21 2qk1A1 PHE 408 HZ 0.09 0.01 -0.15 -0.04 7.32 7.22 2qk1A1 SER 409 H -0.60 0.13 0.20 -0.55 8.46 7.64 2qk1A1 SER 409 HA 0.02 0.26 0.47 -0.75 4.49 4.48 2qk1A1 SER 409 HB2 -0.22 -0.12 0.20 -0.04 3.95 3.77 2qk1A1 SER 409 HB3 -0.37 0.26 0.15 -0.04 3.93 3.92 2qk1A1 LYS 410 H -0.12 0.22 0.18 -0.55 8.42 8.14 2qk1A1 LYS 410 HA -0.40 0.17 0.46 -0.75 4.32 3.79 2qk1A1 LYS 410 HB2 -0.11 -0.03 0.12 -0.04 1.87 1.81 2qk1A1 LYS 410 HB3 -0.16 0.04 0.04 -0.04 1.79 1.68 2qk1A1 LYS 410 HG2 -0.14 0.00 0.06 -0.04 1.46 1.34 2qk1A1 LYS 410 HG3 -0.09 0.05 0.04 -0.04 1.46 1.42 2qk1A1 LYS 410 HD2 -0.88 -0.02 -0.01 -0.04 1.69 0.74 2qk1A1 LYS 410 HD3 -0.50 0.06 -0.05 -0.04 1.68 1.16 2qk1A1 LYS 410 HE2 -0.19 -0.07 0.03 -0.04 2.99 2.71 2qk1A1 LYS 410 HE3 -0.28 0.03 -0.02 -0.04 2.99 2.68 2qk1A1 ASP 411 H -0.16 0.07 -0.14 -0.55 8.40 7.62 2qk1A1 ASP 411 HA -0.04 0.13 0.43 -0.75 4.63 4.40 2qk1A1 ASP 411 HB2 -0.16 -0.04 0.09 -0.04 2.71 2.56 2qk1A1 ASP 411 HB3 -0.00 0.03 -0.06 -0.04 2.70 2.62 2qk1A1 TYR 412 H -0.22 0.05 -0.33 -0.55 8.29 7.24 2qk1A1 TYR 412 HA -0.17 0.02 0.34 -0.75 4.56 4.00 2qk1A1 TYR 412 HB2 -0.80 0.23 0.05 -0.04 3.06 2.50 2qk1A1 TYR 412 HB3 -0.97 0.04 -0.07 -0.04 2.98 1.94 2qk1A1 TYR 412 HD2 -0.39 0.03 -0.02 -0.04 7.15 6.73 2qk1A1 TYR 412 HE2 0.03 0.05 0.04 -0.04 6.85 6.94 2qk1A1 VAL 413 H -0.10 0.48 -0.23 -0.55 8.24 7.84 2qk1A1 VAL 413 HA 0.26 0.04 0.33 -0.75 4.13 4.00 2qk1A1 VAL 413 HB -0.19 0.08 0.13 -0.04 2.12 2.11 2qk1A1 VAL 413 HG13 -0.16 -0.01 -0.11 -0.04 0.97 0.65 2qk1A1 VAL 413 HG23 -0.11 0.09 -0.07 -0.04 0.95 0.83 2qk1A1 SER 414 H -0.01 0.48 -0.32 -0.55 8.46 8.07 2qk1A1 SER 414 HA 0.07 -0.02 0.36 -0.75 4.49 4.15 2qk1A1 SER 414 HB2 0.03 -0.05 0.09 -0.04 3.95 3.98 2qk1A1 SER 414 HB3 -0.00 0.05 0.13 -0.04 3.93 4.07 2qk1A1 LEU 415 H 0.07 0.39 -0.50 -0.55 8.37 7.78 2qk1A1 LEU 415 HA 0.07 0.07 0.51 -0.75 4.35 4.24 2qk1A1 LEU 415 HB2 0.06 0.14 -0.02 -0.04 1.64 1.79 2qk1A1 LEU 415 HB3 0.06 -0.06 -0.05 -0.04 1.64 1.55 2qk1A1 LEU 415 HG 0.06 0.21 0.03 -0.04 1.64 1.90 2qk1A1 LEU 415 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.85 2qk1A1 LEU 415 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 2qk1A1 VAL 416 H 0.15 0.35 -0.21 -0.55 8.24 7.98 2qk1A1 VAL 416 HA 0.10 0.23 1.11 -0.75 4.13 4.82 2qk1A1 VAL 416 HB 0.15 -0.03 -0.00 -0.04 2.12 2.19 2qk1A1 VAL 416 HG13 0.17 -0.03 -0.21 -0.04 0.97 0.86 2qk1A1 VAL 416 HG23 0.29 0.03 -0.07 -0.04 0.95 1.16 2qk1A1 PHE 417 H 0.26 0.60 0.17 -0.55 8.34 8.82 2qk1A1 PHE 417 HA 0.02 0.07 0.37 -0.75 4.62 4.33 2qk1A1 PHE 417 HB2 0.04 0.08 0.08 -0.04 3.15 3.31 2qk1A1 PHE 417 HB3 0.02 -0.07 0.06 -0.04 3.06 3.02 2qk1A1 PHE 417 HD2 0.02 -0.03 -0.09 -0.04 7.28 7.13 2qk1A1 PHE 417 HE2 0.01 0.02 -0.10 -0.04 7.38 7.26 2qk1A1 PHE 417 HZ 0.01 0.04 -0.07 -0.04 7.32 7.26 2qk1A1 THR 418 H 0.13 0.16 -0.05 -0.55 8.28 7.98 2qk1A1 THR 418 HA -0.17 0.06 0.38 -0.75 4.39 3.91 2qk1A1 THR 418 HB 0.06 0.07 0.01 -0.04 4.32 4.42 2qk1A1 THR 418 HG23 0.09 0.00 -0.10 -0.04 1.22 1.17 2qk1A1 PRO 419 HA -0.02 0.04 0.36 -0.51 4.44 4.31 2qk1A1 PRO 419 HB2 0.02 0.09 0.04 -0.04 2.28 2.39 2qk1A1 PRO 419 HB3 -0.00 0.08 0.05 -0.04 2.02 2.10 2qk1A1 PRO 419 HG2 0.05 0.23 -0.04 -0.04 2.03 2.23 2qk1A1 PRO 419 HG3 0.02 -0.01 -0.06 -0.04 2.03 1.94 2qk1A1 PRO 419 HD2 0.06 -0.08 -0.75 -0.04 3.68 2.87 2qk1A1 PRO 419 HD3 0.05 0.06 -0.12 -0.04 3.65 3.60 2qk1A1 LEU 420 H -0.06 0.51 -0.27 -0.55 8.37 7.99 2qk1A1 LEU 420 HA -0.08 -0.00 0.37 -0.75 4.35 3.88 2qk1A1 LEU 420 HB2 -0.14 0.14 0.15 -0.04 1.64 1.76 2qk1A1 LEU 420 HB3 -0.11 -0.02 -0.05 -0.04 1.64 1.42 2qk1A1 LEU 420 HG 0.01 0.09 0.03 -0.04 1.64 1.73 2qk1A1 LEU 420 HD13 0.06 -0.03 -0.16 -0.04 0.93 0.76 2qk1A1 LEU 420 HD23 -0.04 -0.02 0.00 -0.04 0.89 0.80 2qk1A1 LEU 421 H -0.36 0.54 -0.07 -0.55 8.37 7.93 2qk1A1 LEU 421 HA -0.35 0.04 0.36 -0.75 4.35 3.65 2qk1A1 LEU 421 HB2 -0.69 0.02 0.11 -0.04 1.64 1.04 2qk1A1 LEU 421 HB3 -1.29 0.01 -0.03 -0.04 1.64 0.29 2qk1A1 LEU 421 HG -1.01 0.12 -0.03 -0.04 1.64 0.69 2qk1A1 LEU 421 HD13 -0.63 -0.01 -0.22 -0.04 0.93 0.02 2qk1A1 LEU 421 HD23 -0.46 0.00 -0.05 -0.04 0.89 0.35 2qk1A1 ASP 422 H -0.12 0.66 -0.19 -0.55 8.40 8.21 2qk1A1 ASP 422 HA 0.04 -0.00 0.40 -0.75 4.63 4.32 2qk1A1 ASP 422 HB2 -0.02 0.15 0.14 -0.04 2.71 2.94 2qk1A1 ASP 422 HB3 -0.00 -0.06 0.01 -0.04 2.70 2.60 2qk1A1 ARG 423 H -0.09 0.50 -0.27 -0.55 8.46 8.05 2qk1A1 ARG 423 HA -0.06 0.03 0.57 -0.75 4.34 4.12 2qk1A1 ARG 423 HB2 -0.06 0.23 0.09 -0.04 1.90 2.12 2qk1A1 ARG 423 HB3 -0.07 -0.04 0.06 -0.04 1.80 1.71 2qk1A1 ARG 423 HG2 -0.06 0.03 0.09 -0.04 1.67 1.69 2qk1A1 ARG 423 HG3 -0.06 -0.22 0.15 -0.04 1.67 1.50 2qk1A1 ARG 423 HD2 -0.05 -0.07 0.05 -0.04 3.22 3.10 2qk1A1 ARG 423 HD3 -0.06 0.31 0.09 -0.04 3.22 3.52 2qk1A1 THR 424 H -0.10 0.47 -0.62 -0.55 8.28 7.49 2qk1A1 THR 424 HA -0.07 0.01 0.42 -0.75 4.39 4.00 2qk1A1 THR 424 HB -0.07 -0.00 0.10 -0.04 4.32 4.31 2qk1A1 THR 424 HG23 -0.11 0.03 -0.01 -0.04 1.22 1.08 2qk1A1 LYS 425 H -0.07 0.18 -0.70 -0.55 8.42 7.27 2qk1A1 LYS 425 HA -0.06 -0.02 0.35 -0.75 4.32 3.84 2qk1A1 LYS 425 HB2 -0.04 -0.12 0.06 -0.04 1.87 1.73 2qk1A1 LYS 425 HB3 -0.09 0.08 0.09 -0.04 1.79 1.83 2qk1A1 LYS 425 HG2 -0.05 0.11 0.07 -0.04 1.46 1.55 2qk1A1 LYS 425 HG3 -0.04 -0.07 -0.23 -0.04 1.46 1.08 2qk1A1 LYS 425 HD2 -0.02 -0.11 -0.02 -0.04 1.69 1.50 2qk1A1 LYS 425 HD3 -0.03 0.06 0.03 -0.04 1.68 1.70 2qk1A1 LYS 425 HE2 -0.03 0.12 -0.01 -0.04 2.99 3.02 2qk1A1 LYS 425 HE3 -0.03 -0.08 -0.04 -0.04 2.99 2.80 2qk1A1 GLU 426 H -0.05 0.45 -0.30 -0.55 8.60 8.15 2qk1A1 GLU 426 HA -0.03 -0.06 0.43 -0.75 4.29 3.88 2qk1A1 GLU 426 HB2 -0.05 0.13 0.03 -0.04 2.09 2.17 2qk1A1 GLU 426 HB3 -0.04 -0.23 -0.00 -0.04 1.99 1.68 2qk1A1 GLU 426 HG2 -0.05 0.24 0.11 -0.04 2.34 2.60 2qk1A1 GLU 426 HG3 -0.05 -0.06 0.03 -0.04 2.34 2.21 2qk1A1 LYS 427 H -0.02 -0.01 0.20 -0.55 8.42 8.04 2qk1A1 LYS 427 HA -0.02 0.35 0.90 -0.75 4.32 4.80 2qk1A1 LYS 427 HB2 -0.01 -0.08 0.08 -0.04 1.87 1.82 2qk1A1 LYS 427 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.79 2qk1A1 LYS 427 HG2 -0.01 0.07 -0.05 -0.04 1.46 1.43 2qk1A1 LYS 427 HG3 -0.01 0.17 -0.08 -0.04 1.46 1.50 2qk1A1 LYS 427 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.62 2qk1A1 LYS 427 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 2qk1A1 LYS 427 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2qk1A1 LYS 427 HE3 -0.01 0.07 0.03 -0.04 2.99 3.05 2qk1A1 LYS 428 H -0.02 0.00 0.08 -0.55 8.42 7.93 2qk1A1 LYS 428 HA -0.01 0.15 0.47 -0.75 4.32 4.18 2qk1A1 LYS 428 HB2 -0.01 0.05 0.16 -0.04 1.87 2.02 2qk1A1 LYS 428 HB3 -0.02 -0.08 0.15 -0.04 1.79 1.80 2qk1A1 LYS 428 HG2 -0.01 -0.20 -0.11 -0.04 1.46 1.10 2qk1A1 LYS 428 HG3 -0.00 0.10 0.07 -0.04 1.46 1.59 2qk1A1 LYS 428 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 2qk1A1 LYS 428 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 2qk1A1 LYS 428 HE2 0.01 0.06 0.01 -0.04 2.99 3.03 2qk1A1 LYS 428 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2qk1A1 PRO 429 HA -0.02 0.15 0.38 -0.51 4.44 4.44 2qk1A1 PRO 429 HB2 -0.01 -0.10 0.14 -0.04 2.28 2.27 2qk1A1 PRO 429 HB3 -0.01 0.09 0.08 -0.04 2.02 2.13 2qk1A1 PRO 429 HG2 -0.01 0.02 0.12 -0.04 2.03 2.13 2qk1A1 PRO 429 HG3 -0.01 0.13 0.16 -0.04 2.03 2.27 2qk1A1 PRO 429 HD2 -0.01 0.01 0.23 -0.04 3.68 3.87 2qk1A1 PRO 429 HD3 -0.01 0.26 0.32 -0.04 3.65 4.18 2qk1A1 SER 430 H -0.02 0.09 -0.11 -0.55 8.46 7.88 2qk1A1 SER 430 HA -0.03 0.12 0.40 -0.75 4.49 4.22 2qk1A1 SER 430 HB2 -0.04 0.05 0.02 -0.04 3.95 3.94 2qk1A1 SER 430 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 2qk1A1 VAL 431 H -0.04 0.13 -0.27 -0.55 8.24 7.51 2qk1A1 VAL 431 HA -0.07 0.05 0.51 -0.75 4.13 3.87 2qk1A1 VAL 431 HB -0.04 0.05 0.09 -0.04 2.12 2.18 2qk1A1 VAL 431 HG13 -0.06 0.02 -0.09 -0.04 0.97 0.79 2qk1A1 VAL 431 HG23 -0.04 -0.03 -0.03 -0.04 0.95 0.80 2qk1A1 ILE 432 H -0.04 0.58 -0.12 -0.55 8.25 8.12 2qk1A1 ILE 432 HA -0.05 0.09 0.36 -0.75 4.18 3.82 2qk1A1 ILE 432 HB -0.03 0.11 -0.15 -0.04 1.89 1.77 2qk1A1 ILE 432 HG12 -0.03 0.08 -0.01 -0.04 1.49 1.48 2qk1A1 ILE 432 HG13 -0.03 -0.10 -0.12 -0.04 1.21 0.91 2qk1A1 ILE 432 HG23 -0.03 0.02 -0.17 -0.04 0.93 0.71 2qk1A1 ILE 432 HD13 -0.05 0.03 0.06 -0.04 0.88 0.88 2qk1A1 GLU 433 H -0.04 0.47 -0.29 -0.55 8.60 8.20 2qk1A1 GLU 433 HA -0.03 0.06 0.41 -0.75 4.29 3.97 2qk1A1 GLU 433 HB2 -0.03 0.09 0.09 -0.04 2.09 2.20 2qk1A1 GLU 433 HB3 -0.04 0.02 0.09 -0.04 1.99 2.02 2qk1A1 GLU 433 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.21 2qk1A1 GLU 433 HG3 -0.03 -0.01 -0.15 -0.04 2.34 2.10 2qk1A1 ALA 434 H -0.07 0.36 -0.30 -0.55 8.40 7.86 2qk1A1 ALA 434 HA -0.09 0.02 0.40 -0.75 4.34 3.92 2qk1A1 ALA 434 HB3 -0.12 0.03 0.14 -0.04 1.41 1.42 2qk1A1 ILE 435 H -0.06 0.43 -0.20 -0.55 8.25 7.86 2qk1A1 ILE 435 HA -0.06 -0.01 0.44 -0.75 4.18 3.79 2qk1A1 ILE 435 HB -0.06 0.09 0.12 -0.04 1.89 2.00 2qk1A1 ILE 435 HG12 -0.07 -0.05 -0.03 -0.04 1.49 1.30 2qk1A1 ILE 435 HG13 -0.07 0.02 -0.00 -0.04 1.21 1.12 2qk1A1 ILE 435 HG23 -0.07 -0.01 -0.20 -0.04 0.93 0.61 2qk1A1 ILE 435 HD13 -0.06 -0.02 -0.13 -0.04 0.88 0.62 2qk1A1 ARG 436 H -0.04 0.67 -0.13 -0.55 8.46 8.41 2qk1A1 ARG 436 HA -0.03 0.04 0.34 -0.75 4.34 3.93 2qk1A1 ARG 436 HB2 -0.03 0.08 0.17 -0.04 1.90 2.08 2qk1A1 ARG 436 HB3 -0.02 -0.05 -0.04 -0.04 1.80 1.65 2qk1A1 ARG 436 HG2 -0.03 -0.01 0.01 -0.04 1.67 1.61 2qk1A1 ARG 436 HG3 -0.03 0.29 0.04 -0.04 1.67 1.93 2qk1A1 ARG 436 HD2 -0.02 -0.06 -0.05 -0.04 3.22 3.05 2qk1A1 ARG 436 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 2qk1A1 LYS 437 H -0.03 0.57 -0.17 -0.55 8.42 8.24 2qk1A1 LYS 437 HA -0.01 0.02 0.39 -0.75 4.32 3.96 2qk1A1 LYS 437 HB2 -0.04 0.09 0.11 -0.04 1.87 1.99 2qk1A1 LYS 437 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.67 2qk1A1 LYS 437 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.38 2qk1A1 LYS 437 HG3 -0.03 0.20 0.08 -0.04 1.46 1.67 2qk1A1 LYS 437 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.51 2qk1A1 LYS 437 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 2qk1A1 LYS 437 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2qk1A1 LYS 437 HE3 -0.02 -0.00 -0.06 -0.04 2.99 2.86 2qk1A1 ALA 438 H -0.04 0.49 -0.26 -0.55 8.40 8.05 2qk1A1 ALA 438 HA -0.01 -0.03 0.43 -0.75 4.34 3.98 2qk1A1 ALA 438 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 2qk1A1 LEU 439 H -0.00 0.58 -0.18 -0.55 8.37 8.22 2qk1A1 LEU 439 HA 0.13 -0.03 0.40 -0.75 4.35 4.10 2qk1A1 LEU 439 HB2 -0.01 0.16 0.14 -0.04 1.64 1.89 2qk1A1 LEU 439 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.54 2qk1A1 LEU 439 HG -0.06 0.02 -0.03 -0.04 1.64 1.53 2qk1A1 LEU 439 HD13 -0.12 0.01 -0.22 -0.04 0.93 0.56 2qk1A1 LEU 439 HD23 -0.22 -0.03 -0.06 -0.04 0.89 0.53 2qk1A1 LEU 440 H 0.02 0.64 -0.10 -0.55 8.37 8.38 2qk1A1 LEU 440 HA 0.04 0.04 0.36 -0.75 4.35 4.04 2qk1A1 LEU 440 HB2 0.01 0.06 0.11 -0.04 1.64 1.78 2qk1A1 LEU 440 HB3 0.00 -0.03 -0.04 -0.04 1.64 1.53 2qk1A1 LEU 440 HG 0.01 0.08 0.02 -0.04 1.64 1.70 2qk1A1 LEU 440 HD13 -0.00 -0.03 -0.12 -0.04 0.93 0.74 2qk1A1 LEU 440 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2qk1A1 THR 441 H 0.03 0.55 -0.21 -0.55 8.28 8.10 2qk1A1 THR 441 HA 0.04 0.03 0.42 -0.75 4.39 4.13 2qk1A1 THR 441 HB 0.02 0.09 0.19 -0.04 4.32 4.58 2qk1A1 THR 441 HG23 0.12 0.00 -0.11 -0.04 1.22 1.19 2qk1A1 ILE 442 H 0.08 0.61 -0.12 -0.55 8.25 8.27 2qk1A1 ILE 442 HA 0.09 -0.03 0.38 -0.75 4.18 3.86 2qk1A1 ILE 442 HB 0.21 0.14 0.13 -0.04 1.89 2.33 2qk1A1 ILE 442 HG12 -0.04 -0.10 -0.03 -0.04 1.49 1.29 2qk1A1 ILE 442 HG13 0.02 0.18 0.05 -0.04 1.21 1.42 2qk1A1 ILE 442 HG23 0.06 -0.02 -0.13 -0.04 0.93 0.80 2qk1A1 ILE 442 HD13 0.22 -0.04 -0.14 -0.04 0.88 0.88 2qk1A1 CYS 443 H 0.11 0.56 -0.28 -0.55 8.50 8.34 2qk1A1 CYS 443 HA 0.05 0.22 0.37 -0.75 4.58 4.47 2qk1A1 CYS 443 HB2 0.07 0.11 0.06 -0.04 2.97 3.18 2qk1A1 CYS 443 HB3 0.05 -0.09 0.04 -0.04 2.97 2.94 2qk1A1 LYS 444 H 0.01 0.32 -0.58 -0.55 8.42 7.61 2qk1A1 LYS 444 HA -0.12 0.04 0.51 -0.75 4.32 4.00 2qk1A1 LYS 444 HB2 -0.12 0.06 0.08 -0.04 1.87 1.85 2qk1A1 LYS 444 HB3 -0.22 0.16 0.18 -0.04 1.79 1.88 2qk1A1 LYS 444 HG2 -0.61 -0.03 -0.18 -0.04 1.46 0.60 2qk1A1 LYS 444 HG3 -0.24 -0.03 0.02 -0.04 1.46 1.17 2qk1A1 LYS 444 HD2 -0.14 -0.01 -0.03 -0.04 1.69 1.48 2qk1A1 LYS 444 HD3 -0.22 0.00 -0.01 -0.04 1.68 1.41 2qk1A1 LYS 444 HE2 -0.19 -0.02 -0.01 -0.04 2.99 2.73 2qk1A1 LYS 444 HE3 -0.12 -0.02 -0.01 -0.04 2.99 2.79 2qk1A1 TYR 445 H 0.05 0.40 -0.10 -0.55 8.29 8.09 2qk1A1 TYR 445 HA -0.16 0.06 0.54 -0.75 4.56 4.24 2qk1A1 TYR 445 HB2 -0.08 0.09 0.08 -0.04 3.06 3.11 2qk1A1 TYR 445 HB3 -0.26 -0.09 -0.01 -0.04 2.98 2.57 2qk1A1 TYR 445 HD2 -0.11 0.08 0.02 -0.04 7.15 7.09 2qk1A1 TYR 445 HE2 -0.07 -0.03 0.01 -0.04 6.85 6.72 2qk1A1 TYR 446 H 0.11 0.56 -0.25 -0.55 8.29 8.16 2qk1A1 TYR 446 HA 0.00 0.05 0.73 -0.75 4.56 4.59 2qk1A1 TYR 446 HB2 -0.05 0.15 0.09 -0.04 3.06 3.21 2qk1A1 TYR 446 HB3 -0.07 -0.07 -0.01 -0.04 2.98 2.79 2qk1A1 TYR 446 HD2 0.05 0.00 -0.09 -0.04 7.15 7.08 2qk1A1 TYR 446 HE2 0.15 0.04 -0.08 -0.04 6.85 6.92 2qk1A1 ASP 447 H -0.02 0.12 -0.16 -0.55 8.40 7.79 2qk1A1 ASP 447 HA 0.00 0.40 0.51 -0.75 4.63 4.79 2qk1A1 ASP 447 HB2 -0.05 0.20 0.08 -0.04 2.71 2.89 2qk1A1 ASP 447 HB3 -0.02 -0.16 0.14 -0.04 2.70 2.61 2qk1A1 PRO 448 HA 0.01 0.16 0.44 -0.51 4.44 4.53 2qk1A1 PRO 448 HB2 0.08 -0.02 0.05 -0.04 2.28 2.34 2qk1A1 PRO 448 HB3 0.06 0.13 0.16 -0.04 2.02 2.33 2qk1A1 PRO 448 HG2 0.12 0.02 0.10 -0.04 2.03 2.23 2qk1A1 PRO 448 HG3 0.03 0.07 0.13 -0.04 2.03 2.22 2qk1A1 PRO 448 HD2 0.03 0.04 0.25 -0.04 3.68 3.96 2qk1A1 PRO 448 HD3 0.03 0.36 0.41 -0.04 3.65 4.41 2qk1A1 LEU 449 H 0.02 0.16 -0.33 -0.55 8.37 7.66 2qk1A1 LEU 449 HA 0.03 0.15 0.50 -0.75 4.35 4.28 2qk1A1 LEU 449 HB2 0.01 0.05 -0.02 -0.04 1.64 1.64 2qk1A1 LEU 449 HB3 0.07 -0.12 0.09 -0.04 1.64 1.64 2qk1A1 LEU 449 HG 0.03 -0.00 -0.03 -0.04 1.64 1.60 2qk1A1 LEU 449 HD13 -0.05 0.05 -0.01 -0.04 0.93 0.87 2qk1A1 LEU 449 HD23 0.15 0.01 -0.14 -0.04 0.89 0.86 2qk1A1 ALA 450 H 0.02 0.54 -0.57 -0.55 8.40 7.84 2qk1A1 ALA 450 HA -0.00 0.05 0.36 -0.75 4.34 3.99 2qk1A1 ALA 450 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 2qk1A1 SER 451 H 0.00 0.26 0.23 -0.55 8.46 8.40 2qk1A1 SER 451 HA 0.05 0.00 0.42 -0.75 4.49 4.21 2qk1A1 SER 451 HB2 0.03 -0.02 0.12 -0.04 3.95 4.04 2qk1A1 SER 451 HB3 0.01 0.02 0.21 -0.04 3.93 4.13 2qk1A1 SER 452 H 0.02 0.05 -0.29 -0.55 8.46 7.69 2qk1A1 SER 452 HA 0.03 0.12 0.41 -0.75 4.49 4.30 2qk1A1 SER 452 HB2 0.02 0.05 0.09 -0.04 3.95 4.07 2qk1A1 SER 452 HB3 0.02 0.05 0.10 -0.04 3.93 4.05 2qk1A1 GLY 453 H 0.04 0.45 -0.49 -0.55 8.43 7.89 2qk1A1 GLY 453 HA2 0.07 0.12 0.24 -0.51 4.01 3.92 2qk1A1 GLY 453 HA3 0.06 0.15 0.46 -0.51 4.01 4.17 2qk1A1 ARG 454 H 0.04 -0.00 -0.50 -0.55 8.46 7.45 2qk1A1 ARG 454 HA 0.04 0.10 0.30 -0.75 4.34 4.03 2qk1A1 ARG 454 HB2 0.06 -0.02 -0.00 -0.04 1.90 1.90 2qk1A1 ARG 454 HB3 0.06 0.01 0.01 -0.04 1.80 1.84 2qk1A1 ARG 454 HG2 0.03 0.03 -0.00 -0.04 1.67 1.69 2qk1A1 ARG 454 HG3 0.04 -0.01 -0.07 -0.04 1.67 1.59 2qk1A1 ARG 454 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 2qk1A1 ARG 454 HD3 0.05 0.00 0.00 -0.04 3.22 3.23 2qk1A1 ASN 455 H 0.04 0.08 -0.37 -0.55 8.53 7.73 2qk1A1 ASN 455 HA -0.00 0.16 0.92 -0.75 4.76 5.08 2qk1A1 ASN 455 HB2 0.03 0.18 -0.02 -0.04 2.88 3.03 2qk1A1 ASN 455 HB3 -0.01 0.05 -0.01 -0.04 2.79 2.77 2qk1A1 ASN 455 HD21 0.18 -0.03 -0.10 -0.04 7.03 7.04 2qk1A1 ASN 455 HD22 0.07 0.41 -0.15 -0.04 7.74 8.04 2qk1A1 GLU 456 H 0.03 0.38 -0.28 -0.55 8.60 8.18 2qk1A1 GLU 456 HA -0.07 0.19 0.44 -0.75 4.29 4.09 2qk1A1 GLU 456 HB2 0.08 0.05 0.07 -0.04 2.09 2.25 2qk1A1 GLU 456 HB3 0.12 -0.04 0.01 -0.04 1.99 2.04 2qk1A1 GLU 456 HG2 0.04 0.03 0.02 -0.04 2.34 2.39 2qk1A1 GLU 456 HG3 0.08 -0.07 0.04 -0.04 2.34 2.35 2qk1A1 ASP 457 H 0.01 0.10 -0.39 -0.55 8.40 7.58 2qk1A1 ASP 457 HA 0.04 0.06 0.25 -0.75 4.63 4.22 2qk1A1 ASP 457 HB2 0.03 -0.01 0.07 -0.04 2.71 2.75 2qk1A1 ASP 457 HB3 0.02 0.00 0.04 -0.04 2.70 2.72 2qk1A1 LEU 459 HA 0.06 -0.06 0.31 -0.75 4.35 3.90 2qk1A1 LEU 459 HB2 -0.07 0.13 0.06 -0.04 1.64 1.72 2qk1A1 LEU 459 HB3 -0.19 0.05 0.13 -0.04 1.64 1.58 2qk1A1 LEU 459 HG -0.35 -0.02 -0.26 -0.04 1.64 0.96 2qk1A1 LEU 459 HD13 0.09 -0.03 -0.05 -0.04 0.93 0.90 2qk1A1 LEU 459 HD23 -0.63 -0.00 -0.11 -0.04 0.89 0.11 2qk1A1 LYS 460 H -0.00 0.73 -0.63 -0.55 8.42 7.96 2qk1A1 LYS 460 HA 0.02 0.01 0.40 -0.75 4.32 3.99 2qk1A1 LYS 460 HB2 0.06 0.09 0.10 -0.04 1.87 2.08 2qk1A1 LYS 460 HB3 0.07 -0.07 0.02 -0.04 1.79 1.77 2qk1A1 LYS 460 HG2 0.14 -0.07 -0.01 -0.04 1.46 1.48 2qk1A1 LYS 460 HG3 0.05 0.48 0.04 -0.04 1.46 1.99 2qk1A1 LYS 460 HD2 0.08 -0.04 -0.05 -0.04 1.69 1.64 2qk1A1 LYS 460 HD3 0.12 -0.04 -0.04 -0.04 1.68 1.68 2qk1A1 LYS 460 HE2 0.12 -0.05 -0.07 -0.04 2.99 2.95 2qk1A1 LYS 460 HE3 0.30 -0.00 -0.07 -0.04 2.99 3.18 2qk1A1 ASP 461 H 0.11 0.46 0.24 -0.55 8.40 8.66 2qk1A1 ASP 461 HA 0.15 0.02 0.40 -0.75 4.63 4.45 2qk1A1 ASP 461 HB2 0.18 0.15 0.08 -0.04 2.71 3.08 2qk1A1 ASP 461 HB3 0.26 -0.00 -0.07 -0.04 2.70 2.85 2qk1A1 ILE 462 H 0.13 0.16 -0.26 -0.55 8.25 7.73 2qk1A1 ILE 462 HA 0.01 0.03 0.38 -0.75 4.18 3.85 2qk1A1 ILE 462 HB 0.09 0.14 0.12 -0.04 1.89 2.20 2qk1A1 ILE 462 HG12 0.08 -0.01 -0.02 -0.04 1.49 1.49 2qk1A1 ILE 462 HG13 0.26 -0.09 -0.02 -0.04 1.21 1.32 2qk1A1 ILE 462 HG23 0.08 -0.00 -0.12 -0.04 0.93 0.85 2qk1A1 ILE 462 HD13 0.27 0.01 -0.01 -0.04 0.88 1.11 2qk1A1 LEU 463 H -0.01 0.58 -0.08 -0.55 8.37 8.32 2qk1A1 LEU 463 HA -0.15 0.02 0.33 -0.75 4.35 3.80 2qk1A1 LEU 463 HB2 -0.02 0.03 0.10 -0.04 1.64 1.72 2qk1A1 LEU 463 HB3 -0.06 -0.02 -0.03 -0.04 1.64 1.49 2qk1A1 LEU 463 HG -0.15 0.19 0.00 -0.04 1.64 1.65 2qk1A1 LEU 463 HD13 -0.02 -0.04 -0.13 -0.04 0.93 0.70 2qk1A1 LEU 463 HD23 -0.46 -0.01 -0.07 -0.04 0.89 0.31 2qk1A1 GLU 464 H 0.05 0.47 -0.29 -0.55 8.60 8.29 2qk1A1 GLU 464 HA -0.00 0.00 0.40 -0.75 4.29 3.94 2qk1A1 GLU 464 HB2 0.07 0.09 0.12 -0.04 2.09 2.34 2qk1A1 GLU 464 HB3 -0.03 -0.11 -0.03 -0.04 1.99 1.78 2qk1A1 GLU 464 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 2qk1A1 GLU 464 HG3 0.04 0.34 0.08 -0.04 2.34 2.76 2qk1A1 HIS 465 H 0.20 0.39 -0.31 -0.55 8.41 8.14 2qk1A1 HIS 465 HA 0.08 -0.06 0.25 -0.75 4.63 4.15 2qk1A1 HIS 465 HB2 -0.04 0.14 0.15 -0.04 3.26 3.48 2qk1A1 HIS 465 HB3 -0.05 -0.02 0.06 -0.04 3.20 3.15 2qk1A1 HIS 465 HD2 -0.16 0.06 -0.15 -0.04 6.97 6.67 2qk1A1 HIS 465 HE1 -0.02 -0.10 -0.05 -0.04 7.75 7.54 2qk1A1 LYS 467 HA -0.01 -0.10 0.26 -0.75 4.32 3.71 2qk1A1 LYS 467 HB2 -0.03 0.11 0.06 -0.04 1.87 1.97 2qk1A1 LYS 467 HB3 -0.03 -0.14 0.12 -0.04 1.79 1.71 2qk1A1 LYS 467 HG2 -0.02 -0.08 0.08 -0.04 1.46 1.40 2qk1A1 LYS 467 HG3 -0.03 0.24 0.14 -0.04 1.46 1.77 2qk1A1 LYS 467 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 2qk1A1 LYS 467 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2qk1A1 LYS 467 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 2qk1A1 LYS 467 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 2qk1A1 HIS 468 H 0.09 0.46 -1.57 -0.55 8.41 6.85 2qk1A1 HIS 468 HA -0.08 -0.05 0.32 -0.75 4.63 4.07 2qk1A1 HIS 468 HB2 -0.08 0.17 0.04 -0.04 3.26 3.35 2qk1A1 HIS 468 HB3 -0.02 0.01 0.02 -0.04 3.20 3.17 2qk1A1 HIS 468 HD2 -0.30 0.07 -0.03 -0.04 6.97 6.66 2qk1A1 HIS 468 HE1 -0.03 -0.02 0.05 -0.04 7.75 7.70 2qk1A1 LYS 469 H -0.49 0.06 0.16 -0.55 8.42 7.60 2qk1A1 LYS 469 HA -0.03 0.14 0.43 -0.75 4.32 4.11 2qk1A1 LYS 469 HB2 -0.05 -0.03 0.09 -0.04 1.87 1.84 2qk1A1 LYS 469 HB3 -0.13 0.03 0.14 -0.04 1.79 1.78 2qk1A1 LYS 469 HG2 -0.36 -0.02 0.12 -0.04 1.46 1.16 2qk1A1 LYS 469 HG3 0.01 0.00 -0.12 -0.04 1.46 1.31 2qk1A1 LYS 469 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 2qk1A1 LYS 469 HD3 -0.12 0.02 0.03 -0.04 1.68 1.57 2qk1A1 LYS 469 HE2 -0.06 0.02 0.02 -0.04 2.99 2.93 2qk1A1 LYS 469 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 2qk1A1 THR 470 H 0.65 0.04 -0.18 -0.55 8.28 8.24 2qk1A1 THR 470 HA 0.08 0.12 0.59 -0.75 4.39 4.42 2qk1A1 THR 470 HB 0.04 0.02 0.13 -0.04 4.32 4.47 2qk1A1 THR 470 HG23 0.00 -0.05 -0.02 -0.04 1.22 1.11 2qk1A1 PRO 471 HA 0.02 0.14 0.40 -0.51 4.44 4.48 2qk1A1 PRO 471 HB2 0.00 0.00 0.01 -0.04 2.28 2.25 2qk1A1 PRO 471 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 2qk1A1 PRO 471 HG2 0.01 -0.06 0.14 -0.04 2.03 2.08 2qk1A1 PRO 471 HG3 0.01 0.02 0.12 -0.04 2.03 2.14 2qk1A1 PRO 471 HD2 0.03 0.02 0.31 -0.04 3.68 3.99 2qk1A1 PRO 471 HD3 0.02 0.29 0.31 -0.04 3.65 4.23 2qk1A1 GLN 472 H -0.00 0.06 -0.13 -0.55 8.47 7.85 2qk1A1 GLN 472 HA -0.01 0.03 0.36 -0.75 4.36 3.98 2qk1A1 GLN 472 HB2 -0.01 -0.11 0.08 -0.04 2.15 2.07 2qk1A1 GLN 472 HB3 -0.02 -0.09 0.07 -0.04 2.02 1.94 2qk1A1 GLN 472 HG2 -0.03 0.08 -0.17 -0.04 2.40 2.23 2qk1A1 GLN 472 HG3 -0.03 0.24 -0.16 -0.04 2.39 2.40 2qk1A1 GLN 472 HE21 -0.02 -0.15 0.03 -0.04 6.97 6.78 2qk1A1 GLN 472 HE22 -0.03 0.50 -0.10 -0.04 7.69 8.02 2qk1A1 ILE 473 H -0.04 0.01 -0.36 -0.55 8.25 7.31 2qk1A1 ILE 473 HA -0.06 0.07 0.36 -0.75 4.18 3.80 2qk1A1 ILE 473 HB -0.16 0.07 0.09 -0.04 1.89 1.85 2qk1A1 ILE 473 HG12 -0.15 0.02 -0.17 -0.04 1.49 1.14 2qk1A1 ILE 473 HG13 -0.15 -0.15 -0.06 -0.04 1.21 0.81 2qk1A1 ILE 473 HG23 -0.10 0.06 -0.06 -0.04 0.93 0.79 2qk1A1 ILE 473 HD13 -0.61 -0.02 0.06 -0.04 0.88 0.28 2qk1A1 ARG 474 H 0.02 0.31 -0.14 -0.55 8.46 8.10 2qk1A1 ARG 474 HA 0.03 0.23 0.22 -0.75 4.34 4.06 2qk1A1 ARG 474 HB2 0.01 0.05 0.13 -0.04 1.90 2.05 2qk1A1 ARG 474 HB3 0.01 -0.09 0.06 -0.04 1.80 1.74 2qk1A1 ARG 474 HG2 0.05 0.05 0.18 -0.04 1.67 1.91 2qk1A1 ARG 474 HG3 0.05 0.07 -0.12 -0.04 1.67 1.64 2qk1A1 ARG 474 HD2 0.00 -0.06 -0.03 -0.04 3.22 3.09 2qk1A1 ARG 474 HD3 0.01 0.16 -0.14 -0.04 3.22 3.21 2qk1A1 GLU 476 HA -0.01 -0.14 0.35 -0.75 4.29 3.73 2qk1A1 GLU 476 HB2 -0.04 0.11 0.15 -0.04 2.09 2.27 2qk1A1 GLU 476 HB3 -0.04 -0.11 0.01 -0.04 1.99 1.81 2qk1A1 GLU 476 HG2 -0.02 0.12 0.17 -0.04 2.34 2.56 2qk1A1 GLU 476 HG3 -0.04 0.11 0.09 -0.04 2.34 2.47 2qk1A1 CYS 477 H -0.01 0.85 -0.48 -0.55 8.50 8.31 2qk1A1 CYS 477 HA -0.01 -0.04 0.55 -0.75 4.58 4.33 2qk1A1 CYS 477 HB2 0.03 0.26 0.12 -0.04 2.97 3.34 2qk1A1 CYS 477 HB3 0.01 -0.04 0.09 -0.04 2.97 2.98 2qk1A1 THR 478 H 0.02 0.60 0.27 -0.55 8.28 8.63 2qk1A1 THR 478 HA 0.10 0.05 0.45 -0.75 4.39 4.24 2qk1A1 THR 478 HB 0.03 -0.01 0.02 -0.04 4.32 4.31 2qk1A1 THR 478 HG23 0.08 -0.03 -0.14 -0.04 1.22 1.08 2qk1A1 GLN 479 H 0.04 0.20 -0.27 -0.55 8.47 7.90 2qk1A1 GLN 479 HA 0.04 0.04 0.40 -0.75 4.36 4.09 2qk1A1 GLN 479 HB2 0.01 0.19 0.11 -0.04 2.15 2.42 2qk1A1 GLN 479 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.95 2qk1A1 GLN 479 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.34 2qk1A1 GLN 479 HG3 0.01 0.04 -0.01 -0.04 2.39 2.38 2qk1A1 GLN 479 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.86 2qk1A1 GLN 479 HE22 -0.00 0.12 -0.00 -0.04 7.69 7.76 2qk1A1 LEU 480 H 0.05 0.46 -0.25 -0.55 8.37 8.08 2qk1A1 LEU 480 HA 0.03 0.01 0.40 -0.75 4.35 4.03 2qk1A1 LEU 480 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 2qk1A1 LEU 480 HB3 0.05 0.16 0.16 -0.04 1.64 1.98 2qk1A1 LEU 480 HG 0.10 -0.02 -0.26 -0.04 1.64 1.42 2qk1A1 LEU 480 HD13 0.05 0.00 -0.14 -0.04 0.93 0.81 2qk1A1 LEU 480 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 2qk1A1 PHE 481 H 0.21 0.55 -0.18 -0.55 8.34 8.36 2qk1A1 PHE 481 HA 0.03 -0.04 0.39 -0.75 4.62 4.24 2qk1A1 PHE 481 HB2 0.02 0.02 0.08 -0.04 3.15 3.23 2qk1A1 PHE 481 HB3 0.01 0.15 0.16 -0.04 3.06 3.34 2qk1A1 PHE 481 HD2 0.01 0.01 -0.05 -0.04 7.28 7.21 2qk1A1 PHE 481 HE2 0.01 -0.04 -0.08 -0.04 7.38 7.23 2qk1A1 PHE 481 HZ 0.05 -0.06 -0.07 -0.04 7.32 7.20 2qk1A1 ASN 482 H 0.10 0.53 -0.23 -0.55 8.53 8.39 2qk1A1 ASN 482 HA -0.18 -0.00 0.37 -0.75 4.76 4.19 2qk1A1 ASN 482 HB2 0.02 0.09 0.13 -0.04 2.88 3.08 2qk1A1 ASN 482 HB3 -0.01 -0.04 -0.04 -0.04 2.79 2.66 2qk1A1 ASN 482 HD21 0.07 0.07 -0.04 -0.04 7.03 7.09 2qk1A1 ASN 482 HD22 0.04 -0.06 -0.05 -0.04 7.74 7.63 2qk1A1 ALA 483 H -0.01 0.41 -0.30 -0.55 8.40 7.95 2qk1A1 ALA 483 HA -0.03 -0.01 0.39 -0.75 4.34 3.94 2qk1A1 ALA 483 HB3 -0.01 0.01 0.07 -0.04 1.41 1.45 2qk1A1 SER 484 H -0.07 0.41 -0.26 -0.55 8.46 8.00 2qk1A1 SER 484 HA -0.05 -0.00 0.26 -0.75 4.49 3.94 2qk1A1 SER 484 HB2 -0.11 0.22 0.18 -0.04 3.95 4.20 2qk1A1 SER 484 HB3 -0.06 -0.18 0.12 -0.04 3.93 3.77 2qk1A1 LYS 486 HA -0.02 -0.09 0.32 -0.75 4.32 3.79 2qk1A1 LYS 486 HB2 -0.04 0.06 0.11 -0.04 1.87 1.96 2qk1A1 LYS 486 HB3 -0.02 -0.09 -0.04 -0.04 1.79 1.60 2qk1A1 LYS 486 HG2 -0.02 -0.06 0.07 -0.04 1.46 1.41 2qk1A1 LYS 486 HG3 -0.04 0.15 0.09 -0.04 1.46 1.62 2qk1A1 LYS 486 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.55 2qk1A1 LYS 486 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 2qk1A1 LYS 486 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 2qk1A1 LYS 486 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2qk1A1 GLU 487 H -0.05 0.63 -0.78 -0.55 8.60 7.85 2qk1A1 GLU 487 HA -0.04 0.01 0.49 -0.75 4.29 4.00 2qk1A1 GLU 487 HB2 -0.05 0.08 0.05 -0.04 2.09 2.12 2qk1A1 GLU 487 HB3 -0.06 -0.14 0.04 -0.04 1.99 1.79 2qk1A1 GLU 487 HG2 -0.04 0.20 0.00 -0.04 2.34 2.46 2qk1A1 GLU 487 HG3 -0.04 -0.08 -0.08 -0.04 2.34 2.10 2qk1A1 GLU 488 H -0.04 0.35 0.17 -0.55 8.60 8.53 2qk1A1 GLU 488 HA -0.11 -0.11 0.43 -0.75 4.29 3.75 2qk1A1 GLU 488 HB2 -0.05 0.21 0.12 -0.04 2.09 2.33 2qk1A1 GLU 488 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 2qk1A1 GLU 488 HG2 -0.18 0.01 -0.11 -0.04 2.34 2.02 2qk1A1 GLU 488 HG3 -0.49 -0.19 -0.35 -0.04 2.34 1.27 2qk1A1 LYS 489 H -0.14 0.04 0.28 -0.55 8.42 8.04 2qk1A1 LYS 489 HA -0.19 0.17 0.76 -0.75 4.32 4.31 2qk1A1 LYS 489 HB2 -0.09 0.03 0.08 -0.04 1.87 1.85 2qk1A1 LYS 489 HB3 -0.08 -0.08 0.19 -0.04 1.79 1.78 2qk1A1 LYS 489 HG2 -0.06 0.21 -0.45 -0.04 1.46 1.12 2qk1A1 LYS 489 HG3 -0.05 -0.05 -0.02 -0.04 1.46 1.29 2qk1A1 LYS 489 HD2 -0.04 -0.12 0.07 -0.04 1.69 1.56 2qk1A1 LYS 489 HD3 -0.06 0.06 0.15 -0.04 1.68 1.79 2qk1A1 LYS 489 HE2 -0.01 0.18 -0.03 -0.04 2.99 3.08 2qk1A1 LYS 489 HE3 -0.02 -0.07 -0.00 -0.04 2.99 2.86 2qk1A1 ASP 490 H -0.19 0.08 0.10 -0.55 8.40 7.84 2qk1A1 ASP 490 HA -0.11 0.27 1.01 -0.75 4.63 5.04 2qk1A1 ASP 490 HB2 -0.09 0.00 0.15 -0.04 2.71 2.73 2qk1A1 ASP 490 HB3 -0.07 -0.05 0.27 -0.04 2.70 2.81 2qk1A1 GLY 491 H -0.34 0.16 -0.25 -0.55 8.43 7.46 2qk1A1 GLY 491 HA2 -0.12 -0.00 0.37 -0.51 4.01 3.75 2qk1A1 GLY 491 HA3 -0.07 0.18 0.96 -0.51 4.01 4.57 2qk1A1 TYR 492 H 0.06 0.19 0.13 -0.55 8.29 8.12 2qk1A1 TYR 492 HA 0.06 0.26 0.81 -0.75 4.56 4.93 2qk1A1 TYR 492 HB2 0.05 0.02 0.04 -0.04 3.06 3.13 2qk1A1 TYR 492 HB3 0.10 0.00 0.11 -0.04 2.98 3.15 2qk1A1 TYR 492 HD2 -0.07 -0.04 -0.02 -0.04 7.15 6.98 2qk1A1 TYR 492 HE2 -0.11 0.07 -0.04 -0.04 6.85 6.73 2qk1A1 SER 493 H 0.12 0.07 -0.08 -0.55 8.46 8.02 2qk1A1 SER 493 HA 0.17 0.08 0.35 -0.75 4.49 4.34 2qk1A1 SER 493 HB2 0.08 0.06 0.04 -0.04 3.95 4.09 2qk1A1 SER 493 HB3 0.09 0.00 0.12 -0.04 3.93 4.10 2qk1A1 THR 494 H 0.12 0.18 -0.20 -0.55 8.28 7.83 2qk1A1 THR 494 HA 0.18 0.07 0.44 -0.75 4.39 4.31 2qk1A1 THR 494 HB 0.11 0.20 -0.12 -0.04 4.32 4.47 2qk1A1 THR 494 HG23 0.14 0.01 -0.14 -0.04 1.22 1.19 2qk1A1 LEU 495 H 0.21 0.13 -0.23 -0.55 8.37 7.94 2qk1A1 LEU 495 HA 0.25 0.06 0.34 -0.75 4.35 4.25 2qk1A1 LEU 495 HB2 0.23 0.02 0.08 -0.04 1.64 1.93 2qk1A1 LEU 495 HB3 0.40 0.09 0.13 -0.04 1.64 2.22 2qk1A1 LEU 495 HG 0.49 -0.04 -0.25 -0.04 1.64 1.81 2qk1A1 LEU 495 HD13 0.30 -0.00 -0.02 -0.04 0.93 1.16 2qk1A1 LEU 495 HD23 0.21 0.02 -0.06 -0.04 0.89 1.02 2qk1A1 GLN 496 H 0.29 0.55 -0.20 -0.55 8.47 8.57 2qk1A1 GLN 496 HA -0.18 0.01 0.40 -0.75 4.36 3.84 2qk1A1 GLN 496 HB2 0.25 0.04 0.06 -0.04 2.15 2.46 2qk1A1 GLN 496 HB3 0.10 0.09 0.10 -0.04 2.02 2.27 2qk1A1 GLN 496 HG2 -0.11 -0.02 -0.09 -0.04 2.40 2.14 2qk1A1 GLN 496 HG3 -0.44 -0.02 0.07 -0.04 2.39 1.96 2qk1A1 GLN 496 HE21 0.03 -0.00 0.00 -0.04 6.97 6.96 2qk1A1 GLN 496 HE22 -0.19 0.01 0.01 -0.04 7.69 7.48 2qk1A1 ARG 497 H 0.13 0.44 -0.18 -0.55 8.46 8.30 2qk1A1 ARG 497 HA -0.02 -0.00 0.43 -0.75 4.34 4.00 2qk1A1 ARG 497 HB2 0.13 0.15 0.17 -0.04 1.90 2.30 2qk1A1 ARG 497 HB3 -0.09 -0.05 0.03 -0.04 1.80 1.65 2qk1A1 ARG 497 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 2qk1A1 ARG 497 HG3 0.07 0.17 0.08 -0.04 1.67 1.94 2qk1A1 ARG 497 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 2qk1A1 ARG 497 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 2qk1A1 TYR 498 H 0.29 0.44 -0.29 -0.55 8.29 8.18 2qk1A1 TYR 498 HA 0.02 0.09 0.69 -0.75 4.56 4.60 2qk1A1 TYR 498 HB2 0.10 0.15 0.08 -0.04 3.06 3.35 2qk1A1 TYR 498 HB3 0.05 -0.09 0.04 -0.04 2.98 2.94 2qk1A1 TYR 498 HD2 0.04 0.12 -0.01 -0.04 7.15 7.26 2qk1A1 TYR 498 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.78 2qk1A1 LEU 499 H 0.07 0.36 -0.26 -0.55 8.37 7.99 2qk1A1 LEU 499 HA 0.11 -0.01 0.35 -0.75 4.35 4.05 2qk1A1 LEU 499 HB2 -0.11 0.11 0.15 -0.04 1.64 1.74 2qk1A1 LEU 499 HB3 -0.14 0.06 0.23 -0.04 1.64 1.75 2qk1A1 LEU 499 HG 0.03 -0.03 -0.25 -0.04 1.64 1.35 2qk1A1 LEU 499 HD13 0.22 -0.01 -0.04 -0.04 0.93 1.06 2qk1A1 LEU 499 HD23 -0.63 0.00 -0.01 -0.04 0.89 0.21 2qk1A1 LYS 500 H -0.04 0.23 0.03 -0.55 8.42 8.08 2qk1A1 LYS 500 HA 0.03 0.08 0.53 -0.75 4.32 4.20 2qk1A1 LYS 500 HB2 -0.04 0.01 0.10 -0.04 1.87 1.89 2qk1A1 LYS 500 HB3 -0.01 0.01 0.03 -0.04 1.79 1.78 2qk1A1 LYS 500 HG2 -0.10 -0.01 0.07 -0.04 1.46 1.38 2qk1A1 LYS 500 HG3 -0.08 0.01 0.05 -0.04 1.46 1.40 2qk1A1 LYS 500 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2qk1A1 LYS 500 HD3 0.06 -0.03 -0.05 -0.04 1.68 1.62 2qk1A1 LYS 500 HE2 -0.12 0.04 -0.01 -0.04 2.99 2.86 2qk1A1 LYS 500 HE3 -0.30 -0.03 -0.03 -0.04 2.99 2.59 2qk1A1 ASP 501 H -0.02 0.12 -0.18 -0.55 8.40 7.77 2qk1A1 ASP 501 HA -0.01 0.16 0.63 -0.75 4.63 4.65 2qk1A1 ASP 501 HB2 -0.07 0.06 0.04 -0.04 2.71 2.71 2qk1A1 ASP 501 HB3 -0.04 0.00 0.05 -0.04 2.70 2.68 2qk1A1 GLU 502 H 0.03 0.31 -0.10 -0.55 8.60 8.30 2qk1A1 GLU 502 HA 0.02 0.22 1.06 -0.75 4.29 4.84 2qk1A1 GLU 502 HB2 0.21 0.08 0.14 -0.04 2.09 2.48 2qk1A1 GLU 502 HB3 0.12 0.00 -0.00 -0.04 1.99 2.07 2qk1A1 GLU 502 HG2 -0.03 -0.13 -0.28 -0.04 2.34 1.87 2qk1A1 GLU 502 HG3 0.09 -0.02 -0.04 -0.04 2.34 2.33 2qk1A1 VAL 503 H 0.07 0.55 0.21 -0.55 8.24 8.52 2qk1A1 VAL 503 HA -0.08 0.10 0.51 -0.75 4.13 3.90 2qk1A1 VAL 503 HB 0.09 0.06 0.17 -0.04 2.12 2.40 2qk1A1 VAL 503 HG13 0.08 -0.01 -0.15 -0.04 0.97 0.85 2qk1A1 VAL 503 HG23 0.12 0.02 -0.09 -0.04 0.95 0.95 2qk1A1 VAL 504 H 0.01 0.73 0.18 -0.55 8.24 8.62 2qk1A1 VAL 504 HA -0.13 -0.02 0.35 -0.75 4.13 3.57 2qk1A1 VAL 504 HB 0.04 0.17 0.15 -0.04 2.12 2.43 2qk1A1 VAL 504 HG13 0.07 -0.03 -0.14 -0.04 0.97 0.83 2qk1A1 VAL 504 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 2qk1A1 PRO 505 HA 0.03 -0.00 0.37 -0.51 4.44 4.33 2qk1A1 PRO 505 HB2 0.00 0.13 -0.08 -0.04 2.28 2.30 2qk1A1 PRO 505 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 2qk1A1 PRO 505 HG2 0.01 0.19 -0.16 -0.04 2.03 2.03 2qk1A1 PRO 505 HG3 0.02 -0.02 -0.02 -0.04 2.03 1.97 2qk1A1 PRO 505 HD2 0.01 0.05 -0.81 -0.04 3.68 2.89 2qk1A1 PRO 505 HD3 0.02 0.20 -0.09 -0.04 3.65 3.73 2qk1A1 ILE 506 H -0.02 0.39 -0.35 -0.55 8.25 7.72 2qk1A1 ILE 506 HA -0.02 0.05 0.54 -0.75 4.18 4.00 2qk1A1 ILE 506 HB -0.09 0.10 0.18 -0.04 1.89 2.04 2qk1A1 ILE 506 HG12 -0.03 -0.04 0.04 -0.04 1.49 1.42 2qk1A1 ILE 506 HG13 -0.03 0.03 0.07 -0.04 1.21 1.24 2qk1A1 ILE 506 HG23 -0.06 0.00 -0.06 -0.04 0.93 0.76 2qk1A1 ILE 506 HD13 -0.06 0.03 0.02 -0.04 0.88 0.82 2qk1A1 VAL 507 H -0.05 0.62 0.03 -0.55 8.24 8.29 2qk1A1 VAL 507 HA -0.01 0.02 0.39 -0.75 4.13 3.77 2qk1A1 VAL 507 HB -0.14 0.05 0.08 -0.04 2.12 2.07 2qk1A1 VAL 507 HG13 -0.00 -0.03 -0.09 -0.04 0.97 0.81 2qk1A1 VAL 507 HG23 -0.04 0.05 -0.04 -0.04 0.95 0.88 2qk1A1 ILE 508 H 0.04 0.63 -0.28 -0.55 8.25 8.09 2qk1A1 ILE 508 HA 0.16 -0.03 0.35 -0.75 4.18 3.90 2qk1A1 ILE 508 HB 0.07 0.19 0.09 -0.04 1.89 2.20 2qk1A1 ILE 508 HG12 0.26 -0.08 -0.04 -0.04 1.49 1.59 2qk1A1 ILE 508 HG13 0.13 0.26 0.01 -0.04 1.21 1.58 2qk1A1 ILE 508 HG23 0.11 -0.03 -0.15 -0.04 0.93 0.82 2qk1A1 ILE 508 HD13 0.14 -0.03 -0.09 -0.04 0.88 0.86 2qk1A1 GLN 509 H 0.02 0.41 -0.27 -0.55 8.47 8.08 2qk1A1 GLN 509 HA 0.02 -0.02 0.38 -0.75 4.36 3.98 2qk1A1 GLN 509 HB2 -0.00 0.21 0.17 -0.04 2.15 2.49 2qk1A1 GLN 509 HB3 0.00 -0.07 0.02 -0.04 2.02 1.93 2qk1A1 GLN 509 HG2 0.01 -0.11 0.04 -0.04 2.40 2.30 2qk1A1 GLN 509 HG3 0.01 0.36 0.18 -0.04 2.39 2.91 2qk1A1 GLN 509 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.91 2qk1A1 GLN 509 HE22 0.01 -0.07 -0.00 -0.04 7.69 7.58 2qk1A1 ILE 510 H -0.00 0.48 -0.19 -0.55 8.25 7.99 2qk1A1 ILE 510 HA -0.03 0.00 0.41 -0.75 4.18 3.81 2qk1A1 ILE 510 HB -0.02 0.08 0.16 -0.04 1.89 2.07 2qk1A1 ILE 510 HG12 -0.02 0.28 0.02 -0.04 1.49 1.74 2qk1A1 ILE 510 HG13 -0.01 -0.03 -0.05 -0.04 1.21 1.07 2qk1A1 ILE 510 HG23 -0.06 -0.04 -0.12 -0.04 0.93 0.67 2qk1A1 ILE 510 HD13 -0.02 -0.00 -0.04 -0.04 0.88 0.78 2qk1A1 VAL 511 H -0.00 0.69 -0.06 -0.55 8.24 8.33 2qk1A1 VAL 511 HA -0.29 -0.01 0.43 -0.75 4.13 3.50 2qk1A1 VAL 511 HB 0.09 0.12 0.11 -0.04 2.12 2.40 2qk1A1 VAL 511 HG13 0.17 -0.04 -0.12 -0.04 0.97 0.94 2qk1A1 VAL 511 HG23 0.13 0.01 -0.12 -0.04 0.95 0.92 2qk1A1 ASN 512 H -0.00 0.40 -0.45 -0.55 8.53 7.94 2qk1A1 ASN 512 HA 0.01 0.07 0.71 -0.75 4.76 4.79 2qk1A1 ASN 512 HB2 0.02 0.10 0.06 -0.04 2.88 3.02 2qk1A1 ASN 512 HB3 0.01 -0.11 0.14 -0.04 2.79 2.78 2qk1A1 ASN 512 HD21 0.06 -0.10 -0.05 -0.04 7.03 6.90 2qk1A1 ASN 512 HD22 0.04 0.01 -0.11 -0.04 7.74 7.64 2qk1A1 ASP 513 H -0.05 0.41 -0.47 -0.55 8.40 7.74 2qk1A1 ASP 513 HA -0.02 -0.00 0.42 -0.75 4.63 4.28 2qk1A1 ASP 513 HB2 -0.04 0.22 0.18 -0.04 2.71 3.03 2qk1A1 ASP 513 HB3 -0.05 -0.04 0.03 -0.04 2.70 2.60 2qk1A1 THR 514 H -0.01 0.09 0.20 -0.55 8.28 8.01 2qk1A1 THR 514 HA -0.00 0.17 0.50 -0.75 4.39 4.29 2qk1A1 THR 514 HB -0.00 -0.03 0.10 -0.04 4.32 4.35 2qk1A1 THR 514 HG23 -0.00 0.01 0.08 -0.04 1.22 1.27 2qk1A1 GLN 515 H -0.02 0.05 -0.14 -0.55 8.47 7.82 2qk1A1 GLN 515 HA -0.00 0.18 0.68 -0.75 4.36 4.46 2qk1A1 GLN 515 HB2 -0.02 0.03 0.14 -0.04 2.15 2.26 2qk1A1 GLN 515 HB3 -0.01 -0.13 0.02 -0.04 2.02 1.86 2qk1A1 GLN 515 HG2 -0.01 -0.01 0.01 -0.04 2.40 2.36 2qk1A1 GLN 515 HG3 -0.01 0.04 0.04 -0.04 2.39 2.42 2qk1A1 GLN 515 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 2qk1A1 GLN 515 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.67 2qk1A1 PRO 516 HA -0.00 0.15 0.41 -0.51 4.44 4.48 2qk1A1 PRO 516 HB2 0.03 0.03 -0.00 -0.04 2.28 2.30 2qk1A1 PRO 516 HB3 0.03 0.08 0.11 -0.04 2.02 2.19 2qk1A1 PRO 516 HG2 0.01 -0.06 0.12 -0.04 2.03 2.06 2qk1A1 PRO 516 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 2qk1A1 PRO 516 HD2 0.00 0.04 0.29 -0.04 3.68 3.96 2qk1A1 PRO 516 HD3 0.01 0.29 0.26 -0.04 3.65 4.17 2qk1A1 ALA 517 H -0.01 0.11 -0.16 -0.55 8.40 7.80 2qk1A1 ALA 517 HA -0.00 0.09 0.39 -0.75 4.34 4.06 2qk1A1 ALA 517 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2qk1A1 ILE 518 H -0.03 0.07 -0.32 -0.55 8.25 7.42 2qk1A1 ILE 518 HA -0.04 0.11 0.44 -0.75 4.18 3.93 2qk1A1 ILE 518 HB -0.05 0.07 0.10 -0.04 1.89 1.97 2qk1A1 ILE 518 HG12 -0.02 0.12 -0.04 -0.04 1.49 1.51 2qk1A1 ILE 518 HG13 -0.02 -0.17 -0.02 -0.04 1.21 0.96 2qk1A1 ILE 518 HG23 -0.04 0.05 -0.03 -0.04 0.93 0.86 2qk1A1 ILE 518 HD13 -0.01 -0.02 0.04 -0.04 0.88 0.84 2qk1A1 ARG 519 H -0.11 0.41 -0.10 -0.55 8.46 8.11 2qk1A1 ARG 519 HA -0.35 0.21 0.36 -0.75 4.34 3.80 2qk1A1 ARG 519 HB2 -0.15 -0.03 0.11 -0.04 1.90 1.79 2qk1A1 ARG 519 HB3 -0.62 -0.07 0.02 -0.04 1.80 1.09 2qk1A1 ARG 519 HG2 -0.15 0.06 -0.06 -0.04 1.67 1.49 2qk1A1 ARG 519 HG3 -0.08 0.05 -0.18 -0.04 1.67 1.42 2qk1A1 ARG 519 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 2qk1A1 ARG 519 HD3 -0.00 0.13 -0.06 -0.04 3.22 3.25 2qk1A1 THR 520 H -0.11 0.52 -0.28 -0.55 8.28 7.86 2qk1A1 THR 520 HA 0.13 -0.01 0.34 -0.75 4.39 4.10 2qk1A1 THR 520 HB 0.01 0.16 0.10 -0.04 4.32 4.55 2qk1A1 THR 520 HG23 0.08 -0.02 -0.10 -0.04 1.22 1.14 2qk1A1 ILE 521 H -0.06 0.39 -0.26 -0.55 8.25 7.77 2qk1A1 ILE 521 HA 0.02 0.02 0.41 -0.75 4.18 3.88 2qk1A1 ILE 521 HB -0.03 0.16 0.06 -0.04 1.89 2.04 2qk1A1 ILE 521 HG12 -0.01 0.23 0.10 -0.04 1.49 1.77 2qk1A1 ILE 521 HG13 -0.00 0.01 -0.04 -0.04 1.21 1.13 2qk1A1 ILE 521 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.72 2qk1A1 ILE 521 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.78 2qk1A1 GLY 522 H -0.16 0.49 -0.30 -0.55 8.43 7.92 2qk1A1 GLY 522 HA2 0.00 0.01 0.40 -0.51 4.01 3.91 2qk1A1 GLY 522 HA3 -0.12 0.07 0.18 -0.51 4.01 3.63 2qk1A1 PHE 523 H -0.24 0.57 -0.14 -0.55 8.34 7.98 2qk1A1 PHE 523 HA 0.07 -0.01 0.41 -0.75 4.62 4.33 2qk1A1 PHE 523 HB2 0.02 0.15 0.09 -0.04 3.15 3.37 2qk1A1 PHE 523 HB3 0.02 -0.05 -0.06 -0.04 3.06 2.93 2qk1A1 PHE 523 HD2 0.01 -0.04 -0.05 -0.04 7.28 7.16 2qk1A1 PHE 523 HE2 -0.01 -0.05 -0.05 -0.04 7.38 7.23 2qk1A1 PHE 523 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.22 2qk1A1 GLU 524 H 0.13 0.44 -0.30 -0.55 8.60 8.33 2qk1A1 GLU 524 HA 0.10 0.01 0.39 -0.75 4.29 4.04 2qk1A1 GLU 524 HB2 0.07 0.01 0.11 -0.04 2.09 2.25 2qk1A1 GLU 524 HB3 0.06 0.21 0.16 -0.04 1.99 2.38 2qk1A1 GLU 524 HG2 0.04 0.01 -0.16 -0.04 2.34 2.18 2qk1A1 GLU 524 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 2qk1A1 SER 525 H 0.09 0.48 -0.18 -0.55 8.46 8.30 2qk1A1 SER 525 HA 0.06 0.05 0.37 -0.75 4.49 4.22 2qk1A1 SER 525 HB2 0.07 0.12 0.15 -0.04 3.95 4.25 2qk1A1 SER 525 HB3 0.10 -0.07 -0.02 -0.04 3.93 3.90 2qk1A1 PHE 526 H 0.22 0.54 -0.16 -0.55 8.34 8.39 2qk1A1 PHE 526 HA -0.13 -0.00 0.42 -0.75 4.62 4.15 2qk1A1 PHE 526 HB2 0.03 0.16 0.11 -0.04 3.15 3.41 2qk1A1 PHE 526 HB3 0.00 0.02 -0.03 -0.04 3.06 3.02 2qk1A1 PHE 526 HD2 -0.15 0.02 -0.07 -0.04 7.28 7.04 2qk1A1 PHE 526 HE2 -0.24 -0.02 -0.09 -0.04 7.38 6.99 2qk1A1 PHE 526 HZ 0.02 -0.07 -0.08 -0.04 7.32 7.16 2qk1A1 ALA 527 H 0.16 0.60 -0.19 -0.55 8.40 8.42 2qk1A1 ALA 527 HA 0.08 -0.03 0.37 -0.75 4.34 4.01 2qk1A1 ALA 527 HB3 0.06 0.04 -0.03 -0.04 1.41 1.44 2qk1A1 ILE 528 H 0.04 0.64 -0.15 -0.55 8.25 8.24 2qk1A1 ILE 528 HA -0.00 0.03 0.42 -0.75 4.18 3.87 2qk1A1 ILE 528 HB -0.01 0.10 0.17 -0.04 1.89 2.10 2qk1A1 ILE 528 HG12 -0.01 -0.04 0.05 -0.04 1.49 1.45 2qk1A1 ILE 528 HG13 0.02 0.10 0.10 -0.04 1.21 1.39 2qk1A1 ILE 528 HG23 -0.06 0.01 -0.10 -0.04 0.93 0.74 2qk1A1 ILE 528 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.80 2qk1A1 LEU 529 H -0.02 0.52 -0.20 -0.55 8.37 8.13 2qk1A1 LEU 529 HA 0.08 -0.00 0.39 -0.75 4.35 4.07 2qk1A1 LEU 529 HB2 -0.34 0.13 0.15 -0.04 1.64 1.55 2qk1A1 LEU 529 HB3 -0.18 -0.11 -0.02 -0.04 1.64 1.29 2qk1A1 LEU 529 HG -0.02 0.19 0.04 -0.04 1.64 1.82 2qk1A1 LEU 529 HD13 -0.29 -0.04 -0.11 -0.04 0.93 0.45 2qk1A1 LEU 529 HD23 0.27 -0.03 -0.03 -0.04 0.89 1.06 2qk1A1 ILE 530 H 0.06 0.53 -0.28 -0.55 8.25 8.01 2qk1A1 ILE 530 HA 0.40 0.04 0.46 -0.75 4.18 4.33 2qk1A1 ILE 530 HB 0.10 0.18 0.15 -0.04 1.89 2.28 2qk1A1 ILE 530 HG12 0.33 -0.08 -0.07 -0.04 1.49 1.63 2qk1A1 ILE 530 HG13 0.11 0.14 0.01 -0.04 1.21 1.43 2qk1A1 ILE 530 HG23 0.13 -0.04 -0.12 -0.04 0.93 0.86 2qk1A1 ILE 530 HD13 0.06 -0.03 -0.16 -0.04 0.88 0.72 2qk1A1 LYS 531 H 0.03 0.55 -0.11 -0.55 8.42 8.34 2qk1A1 LYS 531 HA 0.01 -0.02 0.42 -0.75 4.32 3.98 2qk1A1 LYS 531 HB2 -0.02 0.14 0.17 -0.04 1.87 2.11 2qk1A1 LYS 531 HB3 -0.02 -0.06 0.07 -0.04 1.79 1.73 2qk1A1 LYS 531 HG2 0.02 0.15 0.10 -0.04 1.46 1.69 2qk1A1 LYS 531 HG3 0.00 -0.00 0.04 -0.04 1.46 1.46 2qk1A1 LYS 531 HD2 0.02 -0.10 -0.01 -0.04 1.69 1.56 2qk1A1 LYS 531 HD3 0.01 0.15 0.05 -0.04 1.68 1.85 2qk1A1 LYS 531 HE2 0.00 0.03 0.04 -0.04 2.99 3.02 2qk1A1 LYS 531 HE3 -0.01 -0.01 0.08 -0.04 2.99 3.01 2qk1A1 ILE 532 H -0.10 0.31 -0.40 -0.55 8.25 7.52 2qk1A1 ILE 532 HA -0.41 0.09 0.61 -0.75 4.18 3.72 2qk1A1 ILE 532 HB -0.55 0.03 0.17 -0.04 1.89 1.50 2qk1A1 ILE 532 HG12 -0.42 -0.03 -0.02 -0.04 1.49 0.99 2qk1A1 ILE 532 HG13 -0.21 0.25 0.03 -0.04 1.21 1.23 2qk1A1 ILE 532 HG23 -1.96 -0.04 -0.15 -0.04 0.93 -1.26 2qk1A1 ILE 532 HD13 -0.19 -0.02 -0.09 -0.04 0.88 0.53 2qk1A1 PHE 533 H 0.05 0.63 0.12 -0.55 8.34 8.59 2qk1A1 PHE 533 HA -0.06 0.12 0.79 -0.75 4.62 4.71 2qk1A1 PHE 533 HB2 0.15 0.13 0.07 -0.04 3.15 3.46 2qk1A1 PHE 533 HB3 -0.10 -0.11 0.09 -0.04 3.06 2.90 2qk1A1 PHE 533 HD2 0.09 0.06 0.02 -0.04 7.28 7.42 2qk1A1 PHE 533 HE2 0.05 -0.03 -0.07 -0.04 7.38 7.29 2qk1A1 PHE 533 HZ 0.08 -0.05 -0.09 -0.04 7.32 7.22 2qk1A1 GLY 534 H 0.16 0.50 -0.08 -0.55 8.43 8.45 2qk1A1 GLY 534 HA2 0.09 0.13 0.25 -0.51 4.01 3.97 2qk1A1 GLY 534 HA3 0.08 0.11 0.64 -0.51 4.01 4.33 2qk1A1 ASN 536 HA 0.03 -0.06 0.33 -0.75 4.76 4.32 2qk1A1 ASN 536 HB2 -0.00 0.04 0.00 -0.04 2.88 2.88 2qk1A1 ASN 536 HB3 -0.00 -0.02 -0.03 -0.04 2.79 2.70 2qk1A1 ASN 536 HD21 0.02 0.01 0.04 -0.04 7.03 7.05 2qk1A1 ASN 536 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 2qk1A1 THR 537 H -0.10 0.37 -0.27 -0.55 8.28 7.73 2qk1A1 THR 537 HA -0.15 0.04 0.40 -0.75 4.39 3.92 2qk1A1 THR 537 HB -0.23 0.06 0.07 -0.04 4.32 4.17 2qk1A1 THR 537 HG23 -1.10 0.07 -0.13 -0.04 1.22 0.02 2qk1A1 PHE 538 H 0.05 0.21 -0.29 -0.55 8.34 7.75 2qk1A1 PHE 538 HA 0.12 0.19 0.87 -0.75 4.62 5.04 2qk1A1 PHE 538 HB2 0.22 0.07 -0.08 -0.04 3.15 3.32 2qk1A1 PHE 538 HB3 0.43 -0.07 0.07 -0.04 3.06 3.45 2qk1A1 PHE 538 HD2 0.15 0.03 -0.08 -0.04 7.28 7.34 2qk1A1 PHE 538 HE2 0.07 0.07 -0.19 -0.04 7.38 7.28 2qk1A1 PHE 538 HZ 0.14 0.00 -0.09 -0.04 7.32 7.33 2qk1A1 VAL 539 H 0.09 0.48 -0.23 -0.55 8.24 8.03 2qk1A1 VAL 539 HA 0.09 0.05 0.29 -0.75 4.13 3.80 2qk1A1 VAL 539 HB 0.05 0.08 0.13 -0.04 2.12 2.34 2qk1A1 VAL 539 HG13 0.03 0.05 0.04 -0.04 0.97 1.04 2qk1A1 VAL 539 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.85 2qk1A1 LYS 540 H 0.07 0.18 -0.20 -0.55 8.42 7.91 2qk1A1 LYS 540 HA 0.06 0.06 0.32 -0.75 4.32 4.01 2qk1A1 LYS 540 HB2 0.03 0.01 0.06 -0.04 1.87 1.92 2qk1A1 LYS 540 HB3 0.06 0.01 0.03 -0.04 1.79 1.85 2qk1A1 LYS 540 HG2 0.03 0.04 -0.28 -0.04 1.46 1.21 2qk1A1 LYS 540 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.42 2qk1A1 LYS 540 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 2qk1A1 LYS 540 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 2qk1A1 LYS 540 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.88 2qk1A1 LYS 540 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2qk1A1 THR 541 H 0.18 0.12 -0.26 -0.55 8.28 7.76 2qk1A1 THR 541 HA 0.17 0.06 0.38 -0.75 4.39 4.24 2qk1A1 THR 541 HB 0.43 0.09 0.10 -0.04 4.32 4.90 2qk1A1 THR 541 HG23 0.36 0.00 -0.15 -0.04 1.22 1.39 2qk1A1 LEU 542 H 0.14 0.67 -0.07 -0.55 8.37 8.57 2qk1A1 LEU 542 HA -0.10 0.00 0.38 -0.75 4.35 3.88 2qk1A1 LEU 542 HB2 0.03 0.06 0.05 -0.04 1.64 1.74 2qk1A1 LEU 542 HB3 -0.07 -0.05 -0.05 -0.04 1.64 1.43 2qk1A1 LEU 542 HG 0.01 0.06 -0.02 -0.04 1.64 1.65 2qk1A1 LEU 542 HD13 0.06 -0.02 -0.21 -0.04 0.93 0.72 2qk1A1 LEU 542 HD23 -0.63 -0.01 -0.05 -0.04 0.89 0.16 2qk1A1 GLU 543 H 0.06 0.63 -0.18 -0.55 8.60 8.56 2qk1A1 GLU 543 HA 0.02 0.00 0.40 -0.75 4.29 3.96 2qk1A1 GLU 543 HB2 0.06 0.11 0.07 -0.04 2.09 2.29 2qk1A1 GLU 543 HB3 0.05 -0.07 0.04 -0.04 1.99 1.96 2qk1A1 GLU 543 HG2 0.04 0.12 0.04 -0.04 2.34 2.49 2qk1A1 GLU 543 HG3 0.03 -0.09 -0.05 -0.04 2.34 2.19 2qk1A1 HIS 544 H 0.15 0.30 -0.51 -0.55 8.41 7.80 2qk1A1 HIS 544 HA 0.02 0.06 0.68 -0.75 4.63 4.63 2qk1A1 HIS 544 HB2 0.03 -0.01 0.06 -0.04 3.26 3.31 2qk1A1 HIS 544 HB3 0.05 0.12 0.09 -0.04 3.20 3.41 2qk1A1 HIS 544 HD2 0.04 0.01 -0.09 -0.04 6.97 6.88 2qk1A1 HIS 544 HE1 0.02 -0.05 0.01 -0.04 7.75 7.68 2qk1A1 LEU 545 H 0.03 0.25 -0.18 -0.55 8.37 7.92 2qk1A1 LEU 545 HA -0.08 0.02 0.41 -0.75 4.35 3.95 2qk1A1 LEU 545 HB2 -0.05 0.15 0.04 -0.04 1.64 1.74 2qk1A1 LEU 545 HB3 -0.02 -0.12 0.05 -0.04 1.64 1.50 2qk1A1 LEU 545 HG 0.04 0.17 -0.00 -0.04 1.64 1.81 2qk1A1 LEU 545 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.62 2qk1A1 LEU 545 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 2qk1A1 ASP 546 H -0.03 0.09 0.14 -0.55 8.40 8.05 2qk1A1 ASP 546 HA -0.05 0.13 0.47 -0.75 4.63 4.42 2qk1A1 ASP 546 HB2 -0.00 -0.11 0.12 -0.04 2.71 2.67 2qk1A1 ASP 546 HB3 -0.02 -0.07 0.10 -0.04 2.70 2.68 2qk1A1 ASN 547 H -0.03 0.17 0.17 -0.55 8.53 8.29 2qk1A1 ASN 547 HA -0.04 0.17 0.32 -0.75 4.76 4.46 2qk1A1 ASN 547 HB2 -0.02 0.08 0.15 -0.04 2.88 3.05 2qk1A1 ASN 547 HB3 -0.02 -0.06 0.11 -0.04 2.79 2.77 2qk1A1 ASN 547 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.92 2qk1A1 ASN 547 HD22 -0.02 -0.03 -0.09 -0.04 7.74 7.56 2qk1A1 LEU 548 H -0.03 0.08 -0.19 -0.55 8.37 7.69 2qk1A1 LEU 548 HA -0.05 0.07 0.38 -0.75 4.35 4.00 2qk1A1 LEU 548 HB2 -0.02 -0.01 0.08 -0.04 1.64 1.65 2qk1A1 LEU 548 HB3 -0.01 -0.00 0.03 -0.04 1.64 1.62 2qk1A1 LEU 548 HG -0.04 -0.00 0.01 -0.04 1.64 1.57 2qk1A1 LEU 548 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 2qk1A1 LEU 548 HD23 -0.03 0.00 -0.29 -0.04 0.89 0.53 2qk1A1 LYS 549 H -0.02 0.13 -0.23 -0.55 8.42 7.75 2qk1A1 LYS 549 HA -0.12 0.06 0.44 -0.75 4.32 3.95 2qk1A1 LYS 549 HB2 0.03 0.06 0.08 -0.04 1.87 2.00 2qk1A1 LYS 549 HB3 0.19 0.05 -0.01 -0.04 1.79 1.98 2qk1A1 LYS 549 HG2 0.31 0.08 0.02 -0.04 1.46 1.83 2qk1A1 LYS 549 HG3 0.08 -0.15 0.02 -0.04 1.46 1.37 2qk1A1 LYS 549 HD2 0.05 -0.17 0.04 -0.04 1.69 1.58 2qk1A1 LYS 549 HD3 0.12 0.11 -0.09 -0.04 1.68 1.78 2qk1A1 LYS 549 HE2 0.10 0.17 0.05 -0.04 2.99 3.27 2qk1A1 LYS 549 HE3 0.06 -0.13 0.02 -0.04 2.99 2.90 2qk1A1 ARG 550 H -0.07 0.48 -0.24 -0.55 8.46 8.08 2qk1A1 ARG 550 HA -0.15 0.04 0.37 -0.75 4.34 3.84 2qk1A1 ARG 550 HB2 -0.07 0.17 -0.00 -0.04 1.90 1.96 2qk1A1 ARG 550 HB3 -0.07 0.06 0.07 -0.04 1.80 1.82 2qk1A1 ARG 550 HG2 -0.08 -0.09 -0.15 -0.04 1.67 1.30 2qk1A1 ARG 550 HG3 -0.10 -0.02 -0.03 -0.04 1.67 1.47 2qk1A1 ARG 550 HD2 -0.03 0.12 -0.13 -0.04 3.22 3.14 2qk1A1 ARG 550 HD3 -0.04 -0.06 -0.11 -0.04 3.22 2.98 2qk1A1 LYS 551 H -0.09 0.51 -0.15 -0.55 8.42 8.12 2qk1A1 LYS 551 HA -0.09 0.01 0.39 -0.75 4.32 3.88 2qk1A1 LYS 551 HB2 -0.09 0.12 0.14 -0.04 1.87 2.00 2qk1A1 LYS 551 HB3 -0.08 -0.05 0.00 -0.04 1.79 1.63 2qk1A1 LYS 551 HG2 -0.05 -0.04 0.01 -0.04 1.46 1.34 2qk1A1 LYS 551 HG3 -0.06 0.16 0.06 -0.04 1.46 1.58 2qk1A1 LYS 551 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 2qk1A1 LYS 551 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.54 2qk1A1 LYS 551 HE2 -0.04 -0.00 -0.30 -0.04 2.99 2.60 2qk1A1 LYS 551 HE3 -0.05 0.04 -0.01 -0.04 2.99 2.92 2qk1A1 LYS 552 H -0.23 0.43 -0.26 -0.55 8.42 7.80 2qk1A1 LYS 552 HA -0.26 -0.01 0.40 -0.75 4.32 3.71 2qk1A1 LYS 552 HB2 -0.45 0.06 0.12 -0.04 1.87 1.55 2qk1A1 LYS 552 HB3 -1.03 0.14 0.12 -0.04 1.79 0.98 2qk1A1 LYS 552 HG2 -1.79 0.01 -0.04 -0.04 1.46 -0.40 2qk1A1 LYS 552 HG3 -0.67 -0.03 -0.05 -0.04 1.46 0.67 2qk1A1 LYS 552 HD2 -0.16 -0.01 -0.02 -0.04 1.69 1.46 2qk1A1 LYS 552 HD3 -0.21 -0.03 0.02 -0.04 1.68 1.42 2qk1A1 LYS 552 HE2 -0.20 0.05 -0.03 -0.04 2.99 2.77 2qk1A1 LYS 552 HE3 -0.10 0.01 -0.04 -0.04 2.99 2.82 2qk1A1 ILE 553 H -0.28 0.54 -0.18 -0.55 8.25 7.78 2qk1A1 ILE 553 HA -0.10 0.05 0.44 -0.75 4.18 3.82 2qk1A1 ILE 553 HB -0.20 0.13 0.15 -0.04 1.89 1.93 2qk1A1 ILE 553 HG12 0.15 -0.03 0.06 -0.04 1.49 1.63 2qk1A1 ILE 553 HG13 -0.11 0.17 0.09 -0.04 1.21 1.32 2qk1A1 ILE 553 HG23 -0.13 -0.01 -0.21 -0.04 0.93 0.54 2qk1A1 ILE 553 HD13 -0.36 -0.03 -0.08 -0.04 0.88 0.37 2qk1A1 GLU 554 H -0.12 0.53 -0.09 -0.55 8.60 8.37 2qk1A1 GLU 554 HA -0.04 0.04 0.38 -0.75 4.29 3.92 2qk1A1 GLU 554 HB2 -0.06 0.08 0.12 -0.04 2.09 2.18 2qk1A1 GLU 554 HB3 -0.04 -0.04 -0.00 -0.04 1.99 1.87 2qk1A1 GLU 554 HG2 -0.04 -0.04 -0.01 -0.04 2.34 2.21 2qk1A1 GLU 554 HG3 -0.08 0.26 0.04 -0.04 2.34 2.53 2qk1A1 GLU 555 H -0.09 0.52 -0.25 -0.55 8.60 8.24 2qk1A1 GLU 555 HA -0.04 0.00 0.41 -0.75 4.29 3.91 2qk1A1 GLU 555 HB2 -0.07 0.05 0.12 -0.04 2.09 2.14 2qk1A1 GLU 555 HB3 -0.10 0.14 0.12 -0.04 1.99 2.11 2qk1A1 GLU 555 HG2 -0.05 -0.04 -0.02 -0.04 2.34 2.19 2qk1A1 GLU 555 HG3 -0.04 -0.02 -0.10 -0.04 2.34 2.14 2qk1A1 THR 556 H -0.07 0.46 -0.25 -0.55 8.28 7.86 2qk1A1 THR 556 HA -0.01 -0.04 0.42 -0.75 4.39 4.01 2qk1A1 THR 556 HB 0.01 0.16 0.12 -0.04 4.32 4.56 2qk1A1 THR 556 HG23 0.06 -0.02 -0.14 -0.04 1.22 1.08 2qk1A1 VAL 557 H -0.01 0.44 -0.26 -0.55 8.24 7.86 2qk1A1 VAL 557 HA 0.02 0.03 0.35 -0.75 4.13 3.78 2qk1A1 VAL 557 HB 0.00 0.18 0.13 -0.04 2.12 2.39 2qk1A1 VAL 557 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 2qk1A1 VAL 557 HG23 0.03 0.07 0.05 -0.04 0.95 1.06 2qk1A1 LYS 558 H -0.01 0.24 -0.47 -0.55 8.42 7.63 2qk1A1 LYS 558 HA -0.00 0.05 0.50 -0.75 4.32 4.12 2qk1A1 LYS 558 HB2 -0.01 0.15 0.11 -0.04 1.87 2.09 2qk1A1 LYS 558 HB3 -0.01 -0.09 0.02 -0.04 1.79 1.68 2qk1A1 LYS 558 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.36 2qk1A1 LYS 558 HG3 -0.01 0.21 0.06 -0.04 1.46 1.68 2qk1A1 LYS 558 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 2qk1A1 LYS 558 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 2qk1A1 LYS 558 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2qk1A1 LYS 558 HE3 -0.01 0.05 -0.08 -0.04 2.99 2.90 2qk1A1 THR 559 H -0.00 0.27 -0.17 -0.55 8.28 7.83 2qk1A1 THR 559 HA -0.00 0.03 0.32 -0.75 4.39 3.99 2qk1A1 THR 559 HB 0.00 0.08 0.12 -0.04 4.32 4.48 2qk1A1 THR 559 HG23 0.01 -0.03 0.02 -0.04 1.22 1.18