============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 15 0.840 1.551 37.405 36.792 -99.200 -91.000 TRP 17 1.040 -6.393 31.763 38.475 -99.200 -91.000 TRP6 17 1.020 -6.444 31.811 40.841 -99.200 -91.000 PHE 23 1.000 -2.447 22.381 44.075 -99.200 -91.000 TYR 45 0.840 -9.456 32.549 51.045 -99.200 -91.000 HIS 51 0.900 -20.257 27.670 48.279 -99.200 -91.000 PHE 53 1.000 -15.851 22.408 40.829 -99.200 -91.000 TYR 58 0.840 -18.812 20.239 37.126 -99.200 -91.000 PHE 93 1.000 -16.141 19.665 53.487 -99.200 -91.000 HIS 116 0.900 -5.678 41.408 54.951 -99.200 -91.000 HIS 119 0.900 -10.540 39.107 63.846 -99.200 -91.000 PHE 136 1.000 -3.838 16.522 53.495 -99.200 -91.000 TYR 144 0.840 3.772 37.437 53.121 -99.200 -91.000 PHE 154 1.000 2.097 33.097 54.117 -99.200 -91.000 HIS 169 0.900 -2.699 16.197 58.226 -99.200 -91.000 PHE 170 1.000 3.085 24.745 56.175 -99.200 -91.000 PHE 171 1.000 1.888 19.089 51.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qc5B1 GLN 332 HA 0.03 -0.07 0.17 -0.75 4.36 3.74 1qc5B1 GLN 332 HB2 0.02 -0.02 0.05 -0.04 2.15 2.17 1qc5B1 GLN 332 HB3 0.03 -0.02 -0.06 -0.04 2.02 1.92 1qc5B1 GLN 332 HG2 0.03 -0.02 0.10 -0.04 2.40 2.47 1qc5B1 GLN 332 HG3 0.02 -0.01 0.07 -0.04 2.39 2.43 1qc5B1 GLN 332 HE21 0.02 -0.01 0.00 -0.04 6.97 6.94 1qc5B1 GLN 332 HE22 0.03 0.01 0.02 -0.04 7.69 7.70 1qc5B1 LEU 333 H 0.05 0.37 0.10 -0.55 8.37 8.34 1qc5B1 LEU 333 HA 0.07 0.26 1.06 -0.75 4.35 4.99 1qc5B1 LEU 333 HB2 0.05 -0.10 0.09 -0.04 1.64 1.64 1qc5B1 LEU 333 HB3 0.08 -0.01 -0.09 -0.04 1.64 1.58 1qc5B1 LEU 333 HG 0.04 -0.05 -0.34 -0.04 1.64 1.25 1qc5B1 LEU 333 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1qc5B1 LEU 333 HD23 0.07 0.05 -0.03 -0.04 0.89 0.93 1qc5B1 ASP 334 H 0.12 0.75 0.25 -0.55 8.40 8.96 1qc5B1 ASP 334 HA 0.13 0.11 0.89 -0.75 4.63 5.01 1qc5B1 ASP 334 HB2 0.22 0.13 0.10 -0.04 2.71 3.11 1qc5B1 ASP 334 HB3 0.35 -0.07 -0.02 -0.04 2.70 2.92 1qc5B1 ILE 335 H 0.11 0.77 0.29 -0.55 8.25 8.87 1qc5B1 ILE 335 HA 0.22 0.36 1.18 -0.75 4.18 5.18 1qc5B1 ILE 335 HB 0.07 -0.01 0.16 -0.04 1.89 2.06 1qc5B1 ILE 335 HG12 0.11 0.03 -0.15 -0.04 1.49 1.44 1qc5B1 ILE 335 HG13 0.09 -0.01 -0.31 -0.04 1.21 0.94 1qc5B1 ILE 335 HG23 0.07 -0.03 -0.23 -0.04 0.93 0.70 1qc5B1 ILE 335 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.75 1qc5B1 VAL 336 H 0.19 0.74 0.38 -0.55 8.24 9.00 1qc5B1 VAL 336 HA -0.11 0.26 1.10 -0.75 4.13 4.62 1qc5B1 VAL 336 HB -0.27 0.03 0.07 -0.04 2.12 1.91 1qc5B1 VAL 336 HG13 -0.19 -0.05 -0.28 -0.04 0.97 0.42 1qc5B1 VAL 336 HG23 -0.83 -0.01 -0.27 -0.04 0.95 -0.20 1qc5B1 ILE 337 H -0.06 0.61 0.37 -0.55 8.25 8.62 1qc5B1 ILE 337 HA 0.07 0.17 0.91 -0.75 4.18 4.57 1qc5B1 ILE 337 HB -0.02 -0.05 0.22 -0.04 1.89 1.99 1qc5B1 ILE 337 HG12 0.04 0.03 -0.09 -0.04 1.49 1.43 1qc5B1 ILE 337 HG13 0.01 0.05 -0.08 -0.04 1.21 1.14 1qc5B1 ILE 337 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.86 1qc5B1 ILE 337 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.74 1qc5B1 VAL 338 H 0.10 0.77 0.34 -0.55 8.24 8.89 1qc5B1 VAL 338 HA 0.08 0.22 0.95 -0.75 4.13 4.62 1qc5B1 VAL 338 HB 0.12 -0.06 0.13 -0.04 2.12 2.27 1qc5B1 VAL 338 HG13 0.13 -0.03 -0.29 -0.04 0.97 0.73 1qc5B1 VAL 338 HG23 0.04 0.03 -0.20 -0.04 0.95 0.78 1qc5B1 LEU 339 H 0.12 0.82 0.41 -0.55 8.37 9.17 1qc5B1 LEU 339 HA 0.11 0.15 1.07 -0.75 4.35 4.92 1qc5B1 LEU 339 HB2 0.15 -0.05 0.13 -0.04 1.64 1.84 1qc5B1 LEU 339 HB3 0.17 0.05 -0.04 -0.04 1.64 1.79 1qc5B1 LEU 339 HG 0.07 0.05 -0.13 -0.04 1.64 1.58 1qc5B1 LEU 339 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.88 1qc5B1 LEU 339 HD23 0.05 0.00 -0.10 -0.04 0.89 0.80 1qc5B1 ASP 340 H 0.01 0.60 0.43 -0.55 8.40 8.90 1qc5B1 ASP 340 HA -1.21 0.06 0.64 -0.75 4.63 3.36 1qc5B1 ASP 340 HB2 0.00 0.11 0.38 -0.04 2.71 3.16 1qc5B1 ASP 340 HB3 0.00 -0.01 0.34 -0.04 2.70 2.99 1qc5B1 GLY 341 H -0.34 0.74 0.41 -0.55 8.43 8.69 1qc5B1 GLY 341 HA2 0.01 0.20 0.79 -0.51 4.01 4.50 1qc5B1 GLY 341 HA3 -0.17 -0.02 0.36 -0.51 4.01 3.67 1qc5B1 SER 342 H -0.07 0.02 -0.21 -0.55 8.46 7.66 1qc5B1 SER 342 HA -0.05 0.06 0.10 -0.75 4.49 3.84 1qc5B1 SER 342 HB2 0.01 0.19 -0.08 -0.04 3.95 4.03 1qc5B1 SER 342 HB3 -0.01 -0.04 0.00 -0.04 3.93 3.84 1qc5B1 ASN 343 H -0.04 0.17 0.22 -0.55 8.53 8.33 1qc5B1 ASN 343 HA -0.03 0.11 0.33 -0.75 4.76 4.42 1qc5B1 ASN 343 HB2 -0.02 0.01 0.08 -0.04 2.88 2.91 1qc5B1 ASN 343 HB3 -0.03 0.06 0.05 -0.04 2.79 2.84 1qc5B1 ASN 343 HD21 -0.07 0.04 0.05 -0.04 7.03 7.01 1qc5B1 ASN 343 HD22 -0.07 0.07 0.08 -0.04 7.74 7.79 1qc5B1 SER 344 H 0.03 -0.02 -0.61 -0.55 8.46 7.32 1qc5B1 SER 344 HA 0.03 0.09 0.33 -0.75 4.49 4.19 1qc5B1 SER 344 HB2 0.06 -0.03 0.05 -0.04 3.95 3.99 1qc5B1 SER 344 HB3 0.04 0.01 0.03 -0.04 3.93 3.97 1qc5B1 ILE 345 H 0.11 0.70 -0.15 -0.55 8.25 8.36 1qc5B1 ILE 345 HA 0.14 -0.08 0.54 -0.75 4.18 4.02 1qc5B1 ILE 345 HB 0.26 0.15 0.02 -0.04 1.89 2.28 1qc5B1 ILE 345 HG12 0.10 -0.07 -0.04 -0.04 1.49 1.44 1qc5B1 ILE 345 HG13 0.11 -0.06 -0.03 -0.04 1.21 1.19 1qc5B1 ILE 345 HG23 0.22 -0.02 -0.21 -0.04 0.93 0.88 1qc5B1 ILE 345 HD13 0.14 -0.03 -0.08 -0.04 0.88 0.88 1qc5B1 TYR 346 H 0.19 0.17 0.18 -0.55 8.29 8.28 1qc5B1 TYR 346 HA 0.13 -0.08 0.56 -0.75 4.56 4.41 1qc5B1 TYR 346 HB2 0.06 0.22 -0.33 -0.04 3.06 2.97 1qc5B1 TYR 346 HB3 0.05 0.01 0.01 -0.04 2.98 3.00 1qc5B1 TYR 346 HD2 0.05 0.02 -0.03 -0.04 7.15 7.15 1qc5B1 TYR 346 HE2 0.03 0.01 0.01 -0.04 6.85 6.86 1qc5B1 PRO 347 HA -0.61 0.15 0.43 -0.51 4.44 3.91 1qc5B1 PRO 347 HB2 -0.27 -0.04 0.05 -0.04 2.28 1.97 1qc5B1 PRO 347 HB3 -0.83 0.14 0.11 -0.04 2.02 1.39 1qc5B1 PRO 347 HG2 -0.15 -0.12 0.08 -0.04 2.03 1.80 1qc5B1 PRO 347 HG3 -0.19 0.13 0.07 -0.04 2.03 2.00 1qc5B1 PRO 347 HD2 -0.09 0.03 0.50 -0.04 3.68 4.08 1qc5B1 PRO 347 HD3 -0.21 0.16 0.00 -0.04 3.65 3.57 1qc5B1 TRP 348 H 0.19 0.26 0.15 -0.55 7.97 8.03 1qc5B1 TRP 348 HA -0.02 0.08 0.33 -0.75 4.62 4.25 1qc5B1 TRP 348 HB2 0.01 0.08 0.16 -0.04 3.23 3.44 1qc5B1 TRP 348 HB3 -0.02 0.04 0.10 -0.04 3.23 3.32 1qc5B1 TRP 348 HD1 0.00 0.08 -0.04 -0.04 7.22 7.23 1qc5B1 TRP 348 HE1 0.01 0.54 -0.23 -0.04 10.20 10.48 1qc5B1 TRP 348 HE3 0.00 0.02 -0.07 -0.04 7.59 7.50 1qc5B1 TRP 348 HZ2 -0.00 0.09 -0.23 -0.04 7.44 7.26 1qc5B1 TRP 348 HZ3 -0.03 0.08 0.00 -0.04 7.13 7.14 1qc5B1 TRP 348 HH2 -0.04 0.06 -0.11 -0.04 7.19 7.06 1qc5B1 ASP 349 H 0.02 0.10 -0.25 -0.55 8.40 7.73 1qc5B1 ASP 349 HA -0.07 0.13 0.33 -0.75 4.63 4.27 1qc5B1 ASP 349 HB2 -0.06 -0.05 0.01 -0.04 2.71 2.58 1qc5B1 ASP 349 HB3 -0.05 0.06 -0.06 -0.04 2.70 2.60 1qc5B1 SER 350 H -0.12 0.42 -0.55 -0.55 8.46 7.67 1qc5B1 SER 350 HA -0.09 0.06 0.40 -0.75 4.49 4.10 1qc5B1 SER 350 HB2 -0.11 0.19 -0.00 -0.04 3.95 3.99 1qc5B1 SER 350 HB3 -0.10 0.10 -0.11 -0.04 3.93 3.78 1qc5B1 VAL 351 H -0.41 0.41 -0.13 -0.55 8.24 7.56 1qc5B1 VAL 351 HA -0.27 0.05 0.50 -0.75 4.13 3.65 1qc5B1 VAL 351 HB -1.66 0.14 0.12 -0.04 2.12 0.68 1qc5B1 VAL 351 HG13 -0.59 0.01 -0.12 -0.04 0.97 0.23 1qc5B1 VAL 351 HG23 -0.45 -0.01 -0.04 -0.04 0.95 0.41 1qc5B1 THR 352 H -0.51 0.40 -0.05 -0.55 8.28 7.58 1qc5B1 THR 352 HA -0.18 0.08 0.40 -0.75 4.39 3.94 1qc5B1 THR 352 HB -0.07 0.02 -0.00 -0.04 4.32 4.23 1qc5B1 THR 352 HG23 -0.19 0.05 -0.01 -0.04 1.22 1.02 1qc5B1 ALA 353 H -0.13 0.43 -0.38 -0.55 8.40 7.77 1qc5B1 ALA 353 HA -0.06 0.04 0.43 -0.75 4.34 4.00 1qc5B1 ALA 353 HB3 -0.05 0.03 0.08 -0.04 1.41 1.42 1qc5B1 PHE 354 H 0.04 0.34 -0.34 -0.55 8.34 7.82 1qc5B1 PHE 354 HA -0.11 -0.00 0.35 -0.75 4.62 4.10 1qc5B1 PHE 354 HB2 -0.14 -0.05 0.02 -0.04 3.15 2.94 1qc5B1 PHE 354 HB3 -0.18 0.22 0.18 -0.04 3.06 3.24 1qc5B1 PHE 354 HD2 -0.14 0.02 -0.15 -0.04 7.28 6.98 1qc5B1 PHE 354 HE2 -0.16 0.00 -0.16 -0.04 7.38 7.02 1qc5B1 PHE 354 HZ -0.19 0.04 -0.16 -0.04 7.32 6.97 1qc5B1 LEU 355 H -0.02 0.49 -0.18 -0.55 8.37 8.12 1qc5B1 LEU 355 HA -0.32 0.02 0.31 -0.75 4.35 3.61 1qc5B1 LEU 355 HB2 -0.06 0.11 0.08 -0.04 1.64 1.73 1qc5B1 LEU 355 HB3 -0.05 -0.02 -0.04 -0.04 1.64 1.49 1qc5B1 LEU 355 HG -0.01 0.24 0.02 -0.04 1.64 1.85 1qc5B1 LEU 355 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 1qc5B1 LEU 355 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 1qc5B1 ASN 356 H -0.10 0.58 -0.22 -0.55 8.53 8.24 1qc5B1 ASN 356 HA -0.08 -0.00 0.34 -0.75 4.76 4.27 1qc5B1 ASN 356 HB2 -0.06 0.04 0.10 -0.04 2.88 2.92 1qc5B1 ASN 356 HB3 -0.07 0.06 0.16 -0.04 2.79 2.90 1qc5B1 ASN 356 HD21 -0.05 -0.02 -0.04 -0.04 7.03 6.87 1qc5B1 ASN 356 HD22 -0.05 0.03 0.01 -0.04 7.74 7.68 1qc5B1 ASP 357 H -0.12 0.60 -0.12 -0.55 8.40 8.21 1qc5B1 ASP 357 HA -0.09 0.01 0.35 -0.75 4.63 4.14 1qc5B1 ASP 357 HB2 -0.12 0.07 0.12 -0.04 2.71 2.73 1qc5B1 ASP 357 HB3 -0.09 -0.05 0.01 -0.04 2.70 2.53 1qc5B1 LEU 358 H -0.31 0.49 -0.32 -0.55 8.37 7.69 1qc5B1 LEU 358 HA -0.24 0.06 0.50 -0.75 4.35 3.92 1qc5B1 LEU 358 HB2 -0.74 -0.04 0.03 -0.04 1.64 0.85 1qc5B1 LEU 358 HB3 -0.49 0.04 0.10 -0.04 1.64 1.25 1qc5B1 LEU 358 HG -0.23 0.02 -0.33 -0.04 1.64 1.06 1qc5B1 LEU 358 HD13 -0.27 -0.01 -0.05 -0.04 0.93 0.56 1qc5B1 LEU 358 HD23 -0.38 -0.02 -0.14 -0.04 0.89 0.32 1qc5B1 LEU 359 H -0.18 0.71 0.03 -0.55 8.37 8.39 1qc5B1 LEU 359 HA -0.09 0.06 0.44 -0.75 4.35 4.01 1qc5B1 LEU 359 HB2 -0.07 0.06 0.04 -0.04 1.64 1.62 1qc5B1 LEU 359 HB3 -0.04 -0.08 -0.02 -0.04 1.64 1.46 1qc5B1 LEU 359 HG -0.13 0.13 0.09 -0.04 1.64 1.69 1qc5B1 LEU 359 HD13 0.03 -0.04 -0.13 -0.04 0.93 0.75 1qc5B1 LEU 359 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 1qc5B1 GLU 360 H -0.09 0.64 -0.14 -0.55 8.60 8.45 1qc5B1 GLU 360 HA -0.06 -0.01 0.36 -0.75 4.29 3.83 1qc5B1 GLU 360 HB2 -0.05 -0.09 0.09 -0.04 2.09 1.99 1qc5B1 GLU 360 HB3 -0.06 0.01 0.09 -0.04 1.99 1.98 1qc5B1 GLU 360 HG2 -0.08 0.16 0.02 -0.04 2.34 2.40 1qc5B1 GLU 360 HG3 -0.06 0.00 -0.25 -0.04 2.34 1.99 1qc5B1 ARG 361 H -0.08 0.28 -0.67 -0.55 8.46 7.44 1qc5B1 ARG 361 HA -0.04 0.08 0.65 -0.75 4.34 4.27 1qc5B1 ARG 361 HB2 -0.07 0.15 0.01 -0.04 1.90 1.94 1qc5B1 ARG 361 HB3 -0.05 -0.06 0.09 -0.04 1.80 1.74 1qc5B1 ARG 361 HG2 -0.05 -0.08 -0.06 -0.04 1.67 1.43 1qc5B1 ARG 361 HG3 -0.08 0.17 -0.03 -0.04 1.67 1.69 1qc5B1 ARG 361 HD2 -0.08 0.05 -0.01 -0.04 3.22 3.13 1qc5B1 ARG 361 HD3 -0.05 -0.06 -0.02 -0.04 3.22 3.05 1qc5B1 MET 362 H -0.05 0.43 -0.22 -0.55 8.47 8.09 1qc5B1 MET 362 HA -0.03 0.16 0.80 -0.75 4.52 4.70 1qc5B1 MET 362 HB2 -0.03 0.04 0.01 -0.04 2.15 2.14 1qc5B1 MET 362 HB3 -0.01 -0.03 -0.06 -0.04 2.03 1.89 1qc5B1 MET 362 HG2 -0.04 0.03 -0.08 -0.04 2.63 2.50 1qc5B1 MET 362 HG3 -0.06 0.10 -0.02 -0.04 2.56 2.54 1qc5B1 MET 362 HE3 -0.09 0.01 -0.16 -0.04 2.10 1.82 1qc5B1 ASP 363 H -0.01 0.21 0.12 -0.55 8.40 8.17 1qc5B1 ASP 363 HA -0.01 0.07 0.73 -0.75 4.63 4.67 1qc5B1 ASP 363 HB2 0.00 0.01 0.24 -0.04 2.71 2.92 1qc5B1 ASP 363 HB3 0.00 -0.01 0.05 -0.04 2.70 2.71 1qc5B1 ILE 364 H -0.00 0.08 0.09 -0.55 8.25 7.87 1qc5B1 ILE 364 HA 0.02 0.45 0.92 -0.75 4.18 4.82 1qc5B1 ILE 364 HB -0.00 -0.22 -0.22 -0.04 1.89 1.40 1qc5B1 ILE 364 HG12 0.03 0.11 -0.28 -0.04 1.49 1.31 1qc5B1 ILE 364 HG13 0.00 -0.06 -0.41 -0.04 1.21 0.70 1qc5B1 ILE 364 HG23 0.04 0.01 -0.30 -0.04 0.93 0.64 1qc5B1 ILE 364 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 1qc5B1 GLY 365 H 0.03 0.85 0.27 -0.55 8.43 9.03 1qc5B1 GLY 365 HA2 0.02 0.09 0.33 -0.51 4.01 3.94 1qc5B1 GLY 365 HA3 0.02 0.00 0.35 -0.51 4.01 3.87 1qc5B1 PRO 366 HA 0.03 0.18 0.43 -0.51 4.44 4.57 1qc5B1 PRO 366 HB2 0.02 0.03 0.04 -0.04 2.28 2.33 1qc5B1 PRO 366 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1qc5B1 PRO 366 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 1qc5B1 PRO 366 HG3 0.01 0.02 0.08 -0.04 2.03 2.11 1qc5B1 PRO 366 HD2 0.02 0.11 0.28 -0.04 3.68 4.05 1qc5B1 PRO 366 HD3 0.02 0.12 0.22 -0.04 3.65 3.97 1qc5B1 LYS 367 H 0.02 -0.04 -0.45 -0.55 8.42 7.40 1qc5B1 LYS 367 HA 0.02 0.24 0.84 -0.75 4.32 4.67 1qc5B1 LYS 367 HB2 0.01 -0.04 -0.04 -0.04 1.87 1.76 1qc5B1 LYS 367 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 1qc5B1 LYS 367 HG2 0.01 0.06 -0.08 -0.04 1.46 1.41 1qc5B1 LYS 367 HG3 0.01 -0.08 -0.15 -0.04 1.46 1.19 1qc5B1 LYS 367 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1qc5B1 LYS 367 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1qc5B1 LYS 367 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1qc5B1 LYS 367 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1qc5B1 GLN 368 H 0.02 0.17 -0.39 -0.55 8.47 7.73 1qc5B1 GLN 368 HA 0.02 0.23 0.87 -0.75 4.36 4.73 1qc5B1 GLN 368 HB2 0.02 -0.02 0.07 -0.04 2.15 2.18 1qc5B1 GLN 368 HB3 0.01 0.04 0.20 -0.04 2.02 2.23 1qc5B1 GLN 368 HG2 0.01 0.12 -0.19 -0.04 2.40 2.29 1qc5B1 GLN 368 HG3 0.01 -0.17 -0.32 -0.04 2.39 1.87 1qc5B1 GLN 368 HE21 0.00 -0.04 -0.07 -0.04 6.97 6.82 1qc5B1 GLN 368 HE22 0.01 -0.03 -0.14 -0.04 7.69 7.49 1qc5B1 THR 369 H 0.02 0.46 0.38 -0.55 8.28 8.59 1qc5B1 THR 369 HA 0.04 0.27 0.99 -0.75 4.39 4.93 1qc5B1 THR 369 HB 0.02 -0.01 0.01 -0.04 4.32 4.29 1qc5B1 THR 369 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.04 1qc5B1 GLN 370 H 0.07 0.72 0.49 -0.55 8.47 9.20 1qc5B1 GLN 370 HA 0.07 0.09 0.96 -0.75 4.36 4.73 1qc5B1 GLN 370 HB2 0.08 -0.06 0.15 -0.04 2.15 2.28 1qc5B1 GLN 370 HB3 0.08 0.11 0.08 -0.04 2.02 2.25 1qc5B1 GLN 370 HG2 0.05 -0.03 -0.11 -0.04 2.40 2.27 1qc5B1 GLN 370 HG3 0.05 0.09 -0.21 -0.04 2.39 2.28 1qc5B1 GLN 370 HE21 0.05 0.37 -0.09 -0.04 6.97 7.26 1qc5B1 GLN 370 HE22 0.07 -0.12 -0.10 -0.04 7.69 7.50 1qc5B1 VAL 371 H 0.14 0.28 0.22 -0.55 8.24 8.34 1qc5B1 VAL 371 HA 0.09 0.39 1.10 -0.75 4.13 4.96 1qc5B1 VAL 371 HB 0.22 -0.08 0.01 -0.04 2.12 2.23 1qc5B1 VAL 371 HG13 0.12 -0.02 -0.16 -0.04 0.97 0.87 1qc5B1 VAL 371 HG23 0.06 -0.01 -0.26 -0.04 0.95 0.70 1qc5B1 GLY 372 H -0.01 0.71 0.47 -0.55 8.43 9.06 1qc5B1 GLY 372 HA2 0.01 0.25 0.62 -0.51 4.01 4.37 1qc5B1 GLY 372 HA3 -0.07 -0.06 0.27 -0.51 4.01 3.64 1qc5B1 ILE 373 H -0.63 0.50 0.31 -0.55 8.25 7.88 1qc5B1 ILE 373 HA -0.21 0.25 1.17 -0.75 4.18 4.63 1qc5B1 ILE 373 HB -0.88 -0.06 0.08 -0.04 1.89 0.98 1qc5B1 ILE 373 HG12 -0.16 0.04 0.02 -0.04 1.49 1.35 1qc5B1 ILE 373 HG13 -0.51 -0.02 -0.50 -0.04 1.21 0.14 1qc5B1 ILE 373 HG23 -0.09 -0.01 -0.14 -0.04 0.93 0.65 1qc5B1 ILE 373 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.77 1qc5B1 VAL 374 H -0.09 0.89 0.46 -0.55 8.24 8.95 1qc5B1 VAL 374 HA -0.13 0.17 1.14 -0.75 4.13 4.56 1qc5B1 VAL 374 HB -0.08 0.04 0.07 -0.04 2.12 2.11 1qc5B1 VAL 374 HG13 -0.09 -0.01 -0.22 -0.04 0.97 0.61 1qc5B1 VAL 374 HG23 -0.34 -0.01 -0.18 -0.04 0.95 0.38 1qc5B1 GLN 375 H -0.01 0.68 0.41 -0.55 8.47 9.00 1qc5B1 GLN 375 HA 0.08 0.22 1.11 -0.75 4.36 5.02 1qc5B1 GLN 375 HB2 0.09 0.02 -0.03 -0.04 2.15 2.19 1qc5B1 GLN 375 HB3 0.03 -0.02 0.13 -0.04 2.02 2.12 1qc5B1 GLN 375 HG2 -0.04 -0.06 -0.21 -0.04 2.40 2.06 1qc5B1 GLN 375 HG3 0.05 0.11 -0.02 -0.04 2.39 2.48 1qc5B1 GLN 375 HE21 0.02 0.49 0.06 -0.04 6.97 7.49 1qc5B1 GLN 375 HE22 0.09 -0.04 -0.03 -0.04 7.69 7.67 1qc5B1 TYR 376 H -0.11 0.73 0.37 -0.55 8.29 8.73 1qc5B1 TYR 376 HA -0.01 0.34 1.19 -0.75 4.56 5.33 1qc5B1 TYR 376 HB2 0.01 0.01 -0.08 -0.04 3.06 2.96 1qc5B1 TYR 376 HB3 -0.01 -0.01 -0.19 -0.04 2.98 2.72 1qc5B1 TYR 376 HD2 0.03 0.05 -0.32 -0.04 7.15 6.87 1qc5B1 TYR 376 HE2 0.07 -0.01 -0.36 -0.04 6.85 6.50 1qc5B1 GLY 377 H 0.13 0.53 0.07 -0.55 8.43 8.62 1qc5B1 GLY 377 HA2 -0.04 -0.00 0.68 -0.51 4.01 4.14 1qc5B1 GLY 377 HA3 -0.03 0.20 0.46 -0.51 4.01 4.13 1qc5B1 GLU 378 H 0.01 0.18 0.26 -0.55 8.60 8.51 1qc5B1 GLU 378 HA 0.03 0.07 0.71 -0.75 4.29 4.35 1qc5B1 GLU 378 HB2 -0.00 0.07 0.13 -0.04 2.09 2.24 1qc5B1 GLU 378 HB3 -0.01 0.05 0.13 -0.04 1.99 2.13 1qc5B1 GLU 378 HG2 -0.04 -0.09 0.15 -0.04 2.34 2.31 1qc5B1 GLU 378 HG3 -0.03 -0.02 0.15 -0.04 2.34 2.40 1qc5B1 ASN 379 H 0.04 0.00 0.14 -0.55 8.53 8.16 1qc5B1 ASN 379 HA 0.04 0.22 0.75 -0.75 4.76 5.01 1qc5B1 ASN 379 HB2 0.02 0.02 -0.04 -0.04 2.88 2.83 1qc5B1 ASN 379 HB3 0.02 0.06 0.12 -0.04 2.79 2.95 1qc5B1 ASN 379 HD21 0.00 0.03 -0.07 -0.04 7.03 6.95 1qc5B1 ASN 379 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 1qc5B1 VAL 380 H 0.03 0.25 0.14 -0.55 8.24 8.11 1qc5B1 VAL 380 HA 0.06 0.28 1.14 -0.75 4.13 4.85 1qc5B1 VAL 380 HB -0.00 0.01 -0.01 -0.04 2.12 2.08 1qc5B1 VAL 380 HG13 -0.08 0.01 -0.22 -0.04 0.97 0.64 1qc5B1 VAL 380 HG23 0.03 -0.01 -0.38 -0.04 0.95 0.56 1qc5B1 THR 381 H 0.00 0.68 0.35 -0.55 8.28 8.76 1qc5B1 THR 381 HA 0.05 0.19 0.95 -0.75 4.39 4.83 1qc5B1 THR 381 HB 0.02 -0.02 0.06 -0.04 4.32 4.33 1qc5B1 THR 381 HG23 0.05 0.02 -0.20 -0.04 1.22 1.06 1qc5B1 HIS 382 H 0.20 0.20 0.09 -0.55 8.41 8.36 1qc5B1 HIS 382 HA -0.03 0.12 0.83 -0.75 4.63 4.79 1qc5B1 HIS 382 HB2 0.00 0.00 0.13 -0.04 3.26 3.36 1qc5B1 HIS 382 HB3 -0.02 0.03 -0.10 -0.04 3.20 3.06 1qc5B1 HIS 382 HD2 0.00 -0.02 -0.04 -0.04 6.97 6.87 1qc5B1 HIS 382 HE1 -0.03 -0.05 -0.22 -0.04 7.75 7.40 1qc5B1 GLU 383 H -0.05 0.42 0.28 -0.55 8.60 8.70 1qc5B1 GLU 383 HA 0.10 0.02 0.42 -0.75 4.29 4.07 1qc5B1 GLU 383 HB2 -0.18 0.00 0.08 -0.04 2.09 1.96 1qc5B1 GLU 383 HB3 0.14 0.02 -0.00 -0.04 1.99 2.11 1qc5B1 GLU 383 HG2 0.00 -0.04 -0.09 -0.04 2.34 2.17 1qc5B1 GLU 383 HG3 0.06 -0.00 -0.09 -0.04 2.34 2.27 1qc5B1 PHE 384 H -0.18 0.32 0.13 -0.55 8.34 8.06 1qc5B1 PHE 384 HA 0.04 0.08 0.37 -0.75 4.62 4.36 1qc5B1 PHE 384 HB2 0.02 0.00 0.12 -0.04 3.15 3.25 1qc5B1 PHE 384 HB3 0.16 0.17 0.05 -0.04 3.06 3.39 1qc5B1 PHE 384 HD2 0.14 0.19 -0.23 -0.04 7.28 7.34 1qc5B1 PHE 384 HE2 0.09 0.11 -0.25 -0.04 7.38 7.28 1qc5B1 PHE 384 HZ 0.04 0.00 -0.15 -0.04 7.32 7.17 1qc5B1 ASN 385 H 0.12 0.12 0.16 -0.55 8.53 8.38 1qc5B1 ASN 385 HA 0.06 0.08 0.66 -0.75 4.76 4.81 1qc5B1 ASN 385 HB2 0.00 -0.07 0.10 -0.04 2.88 2.87 1qc5B1 ASN 385 HB3 0.00 0.49 0.32 -0.04 2.79 3.57 1qc5B1 ASN 385 HD21 -0.07 -0.01 0.01 -0.04 7.03 6.93 1qc5B1 ASN 385 HD22 -0.04 0.05 0.03 -0.04 7.74 7.74 1qc5B1 LEU 386 H 0.02 0.27 0.22 -0.55 8.37 8.33 1qc5B1 LEU 386 HA 0.11 0.16 0.06 -0.75 4.35 3.92 1qc5B1 LEU 386 HB2 0.03 0.05 -0.06 -0.04 1.64 1.61 1qc5B1 LEU 386 HB3 0.05 0.05 -0.20 -0.04 1.64 1.50 1qc5B1 LEU 386 HG -0.08 -0.10 -0.09 -0.04 1.64 1.33 1qc5B1 LEU 386 HD13 -0.08 0.04 -0.17 -0.04 0.93 0.68 1qc5B1 LEU 386 HD23 0.03 -0.02 -0.36 -0.04 0.89 0.49 1qc5B1 ASN 387 H 0.02 0.21 -0.24 -0.55 8.53 7.98 1qc5B1 ASN 387 HA 0.02 0.30 0.91 -0.75 4.76 5.24 1qc5B1 ASN 387 HB2 0.00 -0.00 0.10 -0.04 2.88 2.93 1qc5B1 ASN 387 HB3 0.02 0.05 -0.00 -0.04 2.79 2.81 1qc5B1 ASN 387 HD21 -0.02 -0.00 -0.09 -0.04 7.03 6.88 1qc5B1 ASN 387 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.66 1qc5B1 LYS 388 H -0.01 0.46 -0.28 -0.55 8.42 8.04 1qc5B1 LYS 388 HA -0.21 0.04 0.46 -0.75 4.32 3.86 1qc5B1 LYS 388 HB2 -0.12 -0.19 0.16 -0.04 1.87 1.69 1qc5B1 LYS 388 HB3 -0.24 0.16 0.13 -0.04 1.79 1.79 1qc5B1 LYS 388 HG2 -0.61 -0.01 0.02 -0.04 1.46 0.81 1qc5B1 LYS 388 HG3 -1.76 -0.00 -0.25 -0.04 1.46 -0.59 1qc5B1 LYS 388 HD2 -0.31 0.03 0.10 -0.04 1.69 1.47 1qc5B1 LYS 388 HD3 -0.17 -0.05 0.08 -0.04 1.68 1.50 1qc5B1 LYS 388 HE2 -0.13 0.03 0.03 -0.04 2.99 2.88 1qc5B1 LYS 388 HE3 -0.25 -0.02 0.01 -0.04 2.99 2.69 1qc5B1 TYR 389 H -0.05 0.24 -0.11 -0.55 8.29 7.82 1qc5B1 TYR 389 HA -0.06 0.17 0.92 -0.75 4.56 4.83 1qc5B1 TYR 389 HB2 -0.16 0.08 0.00 -0.04 3.06 2.94 1qc5B1 TYR 389 HB3 -0.12 -0.15 0.00 -0.04 2.98 2.68 1qc5B1 TYR 389 HD2 -0.46 0.02 -0.05 -0.04 7.15 6.62 1qc5B1 TYR 389 HE2 -0.55 0.00 -0.06 -0.04 6.85 6.19 1qc5B1 SER 390 H 0.09 0.09 0.09 -0.55 8.46 8.19 1qc5B1 SER 390 HA 0.04 0.27 0.88 -0.75 4.49 4.92 1qc5B1 SER 390 HB2 0.02 -0.01 0.23 -0.04 3.95 4.15 1qc5B1 SER 390 HB3 0.02 0.09 -0.06 -0.04 3.93 3.94 1qc5B1 SER 391 H 0.04 0.16 -0.07 -0.55 8.46 8.04 1qc5B1 SER 391 HA 0.00 0.51 0.65 -0.75 4.49 4.90 1qc5B1 SER 391 HB2 -0.01 0.01 0.18 -0.04 3.95 4.08 1qc5B1 SER 391 HB3 0.00 0.16 -0.19 -0.04 3.93 3.86 1qc5B1 THR 392 H -0.02 0.26 0.24 -0.55 8.28 8.21 1qc5B1 THR 392 HA -0.04 0.12 0.44 -0.75 4.39 4.16 1qc5B1 THR 392 HB -0.03 -0.07 0.21 -0.04 4.32 4.38 1qc5B1 THR 392 HG23 -0.05 0.05 -0.06 -0.04 1.22 1.13 1qc5B1 GLU 393 H -0.05 0.13 -0.03 -0.55 8.60 8.10 1qc5B1 GLU 393 HA -0.07 0.10 0.34 -0.75 4.29 3.91 1qc5B1 GLU 393 HB2 -0.05 -0.02 0.05 -0.04 2.09 2.03 1qc5B1 GLU 393 HB3 -0.06 0.04 -0.00 -0.04 1.99 1.93 1qc5B1 GLU 393 HG2 -0.03 -0.01 0.09 -0.04 2.34 2.34 1qc5B1 GLU 393 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 1qc5B1 GLU 394 H -0.10 0.09 -0.36 -0.55 8.60 7.69 1qc5B1 GLU 394 HA -0.21 0.07 0.42 -0.75 4.29 3.81 1qc5B1 GLU 394 HB2 -0.10 0.05 0.10 -0.04 2.09 2.09 1qc5B1 GLU 394 HB3 -0.27 0.05 -0.01 -0.04 1.99 1.72 1qc5B1 GLU 394 HG2 -0.03 0.03 0.01 -0.04 2.34 2.30 1qc5B1 GLU 394 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.23 1qc5B1 VAL 395 H -0.22 0.42 -0.12 -0.55 8.24 7.77 1qc5B1 VAL 395 HA -0.69 0.02 0.37 -0.75 4.13 3.07 1qc5B1 VAL 395 HB -0.10 0.15 0.15 -0.04 2.12 2.28 1qc5B1 VAL 395 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.76 1qc5B1 VAL 395 HG23 -0.05 0.01 -0.02 -0.04 0.95 0.86 1qc5B1 LEU 396 H -0.15 0.57 -0.17 -0.55 8.37 8.06 1qc5B1 LEU 396 HA -0.08 0.00 0.34 -0.75 4.35 3.85 1qc5B1 LEU 396 HB2 -0.09 0.09 0.11 -0.04 1.64 1.71 1qc5B1 LEU 396 HB3 -0.07 -0.05 -0.01 -0.04 1.64 1.47 1qc5B1 LEU 396 HG -0.08 0.19 -0.07 -0.04 1.64 1.64 1qc5B1 LEU 396 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.77 1qc5B1 LEU 396 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.69 1qc5B1 VAL 397 H -0.17 0.48 -0.15 -0.55 8.24 7.85 1qc5B1 VAL 397 HA -0.08 0.00 0.37 -0.75 4.13 3.67 1qc5B1 VAL 397 HB -0.18 0.10 0.14 -0.04 2.12 2.14 1qc5B1 VAL 397 HG13 -0.06 -0.02 -0.09 -0.04 0.97 0.76 1qc5B1 VAL 397 HG23 -0.08 0.05 0.05 -0.04 0.95 0.93 1qc5B1 ALA 398 H -0.36 0.49 -0.22 -0.55 8.40 7.77 1qc5B1 ALA 398 HA -0.07 0.02 0.42 -0.75 4.34 3.95 1qc5B1 ALA 398 HB3 -0.50 0.02 0.04 -0.04 1.41 0.93 1qc5B1 ALA 399 H -0.07 0.73 -0.05 -0.55 8.40 8.46 1qc5B1 ALA 399 HA 0.20 -0.04 0.33 -0.75 4.34 4.08 1qc5B1 ALA 399 HB3 0.03 0.01 0.02 -0.04 1.41 1.44 1qc5B1 LYS 400 H -0.01 0.50 -0.23 -0.55 8.42 8.13 1qc5B1 LYS 400 HA 0.02 -0.03 0.36 -0.75 4.32 3.90 1qc5B1 LYS 400 HB2 -0.01 0.15 0.04 -0.04 1.87 2.02 1qc5B1 LYS 400 HB3 0.01 -0.08 0.03 -0.04 1.79 1.70 1qc5B1 LYS 400 HG2 -0.02 -0.08 0.01 -0.04 1.46 1.32 1qc5B1 LYS 400 HG3 -0.03 0.27 0.08 -0.04 1.46 1.74 1qc5B1 LYS 400 HD2 -0.03 0.02 -0.04 -0.04 1.69 1.60 1qc5B1 LYS 400 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.54 1qc5B1 LYS 400 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.84 1qc5B1 LYS 400 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.85 1qc5B1 LYS 401 H 0.05 0.37 -0.52 -0.55 8.42 7.77 1qc5B1 LYS 401 HA 0.07 0.03 0.50 -0.75 4.32 4.16 1qc5B1 LYS 401 HB2 0.08 0.16 0.07 -0.04 1.87 2.14 1qc5B1 LYS 401 HB3 0.07 -0.11 0.08 -0.04 1.79 1.78 1qc5B1 LYS 401 HG2 0.03 -0.10 -0.00 -0.04 1.46 1.35 1qc5B1 LYS 401 HG3 0.01 0.39 0.12 -0.04 1.46 1.94 1qc5B1 LYS 401 HD2 0.03 -0.01 0.00 -0.04 1.69 1.68 1qc5B1 LYS 401 HD3 0.04 -0.07 -0.00 -0.04 1.68 1.60 1qc5B1 LYS 401 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.86 1qc5B1 LYS 401 HE3 -0.03 0.06 -0.20 -0.04 2.99 2.78 1qc5B1 ILE 402 H 0.15 0.43 -0.28 -0.55 8.25 8.00 1qc5B1 ILE 402 HA 0.17 -0.04 0.42 -0.75 4.18 3.98 1qc5B1 ILE 402 HB 0.25 0.07 0.11 -0.04 1.89 2.28 1qc5B1 ILE 402 HG12 0.20 -0.06 -0.02 -0.04 1.49 1.57 1qc5B1 ILE 402 HG13 0.21 0.21 0.04 -0.04 1.21 1.63 1qc5B1 ILE 402 HG23 0.34 -0.04 -0.20 -0.04 0.93 0.99 1qc5B1 ILE 402 HD13 0.17 -0.03 -0.05 -0.04 0.88 0.94 1qc5B1 VAL 403 H 0.09 0.10 0.21 -0.55 8.24 8.09 1qc5B1 VAL 403 HA 0.05 0.13 0.76 -0.75 4.13 4.32 1qc5B1 VAL 403 HB -0.09 -0.04 0.07 -0.04 2.12 2.02 1qc5B1 VAL 403 HG13 0.04 0.05 0.02 -0.04 0.97 1.04 1qc5B1 VAL 403 HG23 -0.06 -0.01 -0.15 -0.04 0.95 0.69 1qc5B1 GLN 404 H -0.76 0.11 0.14 -0.55 8.47 7.41 1qc5B1 GLN 404 HA -1.61 0.05 0.56 -0.75 4.36 2.60 1qc5B1 GLN 404 HB2 -2.24 -0.02 0.13 -0.04 2.15 -0.03 1qc5B1 GLN 404 HB3 -0.68 -0.00 0.18 -0.04 2.02 1.47 1qc5B1 GLN 404 HG2 -0.47 -0.07 -0.10 -0.04 2.40 1.71 1qc5B1 GLN 404 HG3 -1.07 0.02 0.05 -0.04 2.39 1.34 1qc5B1 GLN 404 HE21 0.20 0.62 0.01 -0.04 6.97 7.76 1qc5B1 GLN 404 HE22 0.01 -0.03 -0.34 -0.04 7.69 7.29 1qc5B1 ARG 405 H -0.42 0.12 0.21 -0.55 8.46 7.82 1qc5B1 ARG 405 HA -0.18 0.20 0.73 -0.75 4.34 4.33 1qc5B1 ARG 405 HB2 -0.13 -0.03 0.02 -0.04 1.90 1.72 1qc5B1 ARG 405 HB3 -0.09 -0.04 0.04 -0.04 1.80 1.67 1qc5B1 ARG 405 HG2 -0.08 0.01 -0.07 -0.04 1.67 1.49 1qc5B1 ARG 405 HG3 -0.12 0.15 -0.11 -0.04 1.67 1.54 1qc5B1 ARG 405 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.05 1qc5B1 ARG 405 HD3 -0.03 -0.04 -0.07 -0.04 3.22 3.04 1qc5B1 GLY 406 H -0.29 0.17 0.01 -0.55 8.43 7.78 1qc5B1 GLY 406 HA2 -0.13 0.06 0.42 -0.51 4.01 3.85 1qc5B1 GLY 406 HA3 -0.11 0.04 0.40 -0.51 4.01 3.84 1qc5B1 GLY 407 H -0.06 0.12 0.17 -0.55 8.43 8.11 1qc5B1 GLY 407 HA2 -0.04 0.04 0.38 -0.51 4.01 3.87 1qc5B1 GLY 407 HA3 -0.04 0.15 0.83 -0.51 4.01 4.43 1qc5B1 ARG 408 H -0.05 0.07 0.18 -0.55 8.46 8.11 1qc5B1 ARG 408 HA -0.03 0.17 0.78 -0.75 4.34 4.51 1qc5B1 ARG 408 HB2 -0.09 -0.01 0.08 -0.04 1.90 1.84 1qc5B1 ARG 408 HB3 -0.05 0.06 0.06 -0.04 1.80 1.82 1qc5B1 ARG 408 HG2 -0.03 0.05 -0.03 -0.04 1.67 1.62 1qc5B1 ARG 408 HG3 -0.04 -0.09 0.03 -0.04 1.67 1.53 1qc5B1 ARG 408 HD2 -0.03 0.04 0.01 -0.04 3.22 3.19 1qc5B1 ARG 408 HD3 -0.03 0.04 0.01 -0.04 3.22 3.20 1qc5B1 GLN 409 H -0.10 -0.04 0.11 -0.55 8.47 7.89 1qc5B1 GLN 409 HA -0.77 0.13 0.61 -0.75 4.36 3.57 1qc5B1 GLN 409 HB2 -0.07 -0.02 0.10 -0.04 2.15 2.11 1qc5B1 GLN 409 HB3 -0.16 0.01 0.00 -0.04 2.02 1.83 1qc5B1 GLN 409 HG2 -0.24 0.08 0.01 -0.04 2.40 2.20 1qc5B1 GLN 409 HG3 -0.15 -0.12 0.06 -0.04 2.39 2.14 1qc5B1 GLN 409 HE21 -0.01 0.09 0.06 -0.04 6.97 7.06 1qc5B1 GLN 409 HE22 -0.03 -0.04 0.06 -0.04 7.69 7.65 1qc5B1 THR 410 H 0.49 0.18 0.12 -0.55 8.28 8.52 1qc5B1 THR 410 HA 0.21 0.23 0.75 -0.75 4.39 4.83 1qc5B1 THR 410 HB 0.30 0.04 0.20 -0.04 4.32 4.82 1qc5B1 THR 410 HG23 0.27 -0.03 -0.12 -0.04 1.22 1.29 1qc5B1 MET 411 H 0.28 0.83 0.01 -0.55 8.47 9.05 1qc5B1 MET 411 HA 0.11 -0.05 0.67 -0.75 4.52 4.49 1qc5B1 MET 411 HB2 0.11 0.12 0.03 -0.04 2.15 2.38 1qc5B1 MET 411 HB3 0.03 -0.12 0.08 -0.04 2.03 1.97 1qc5B1 MET 411 HG2 0.08 0.13 -0.00 -0.04 2.63 2.79 1qc5B1 MET 411 HG3 0.05 0.21 0.01 -0.04 2.56 2.79 1qc5B1 MET 411 HE3 0.13 -0.03 -0.37 -0.04 2.10 1.79 1qc5B1 THR 412 H 0.10 0.31 -0.20 -0.55 8.28 7.94 1qc5B1 THR 412 HA -0.83 0.13 0.25 -0.75 4.39 3.18 1qc5B1 THR 412 HB 0.01 -0.07 0.02 -0.04 4.32 4.25 1qc5B1 THR 412 HG23 -0.00 0.05 -0.14 -0.04 1.22 1.08 1qc5B1 ALA 413 H -0.07 0.02 -0.20 -0.55 8.40 7.60 1qc5B1 ALA 413 HA -0.09 0.15 0.30 -0.75 4.34 3.95 1qc5B1 ALA 413 HB3 -0.09 0.01 -0.08 -0.04 1.41 1.22 1qc5B1 LEU 414 H -0.09 0.02 -0.37 -0.55 8.37 7.38 1qc5B1 LEU 414 HA -0.05 0.09 0.33 -0.75 4.35 3.96 1qc5B1 LEU 414 HB2 -0.02 -0.03 0.02 -0.04 1.64 1.56 1qc5B1 LEU 414 HB3 -0.05 0.12 0.02 -0.04 1.64 1.70 1qc5B1 LEU 414 HG -0.02 -0.00 -0.35 -0.04 1.64 1.23 1qc5B1 LEU 414 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 1qc5B1 LEU 414 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 1qc5B1 GLY 415 H -0.35 0.44 -0.25 -0.55 8.43 7.72 1qc5B1 GLY 415 HA2 -0.14 0.02 0.24 -0.51 4.01 3.62 1qc5B1 GLY 415 HA3 -0.62 0.03 0.16 -0.51 4.01 3.07 1qc5B1 ILE 416 H -0.21 0.64 -0.12 -0.55 8.25 8.01 1qc5B1 ILE 416 HA -0.03 0.06 0.34 -0.75 4.18 3.80 1qc5B1 ILE 416 HB -0.06 0.00 0.06 -0.04 1.89 1.85 1qc5B1 ILE 416 HG12 -0.01 0.02 -0.06 -0.04 1.49 1.40 1qc5B1 ILE 416 HG13 -0.12 0.05 0.00 -0.04 1.21 1.10 1qc5B1 ILE 416 HG23 0.00 0.02 -0.22 -0.04 0.93 0.70 1qc5B1 ILE 416 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.69 1qc5B1 ASP 417 H -0.06 0.59 -0.19 -0.55 8.40 8.19 1qc5B1 ASP 417 HA 0.00 0.08 0.38 -0.75 4.63 4.33 1qc5B1 ASP 417 HB2 -0.04 0.12 0.10 -0.04 2.71 2.85 1qc5B1 ASP 417 HB3 -0.02 0.01 0.03 -0.04 2.70 2.67 1qc5B1 THR 418 H -0.04 0.63 -0.24 -0.55 8.28 8.09 1qc5B1 THR 418 HA 0.02 0.03 0.38 -0.75 4.39 4.07 1qc5B1 THR 418 HB -0.06 0.08 0.02 -0.04 4.32 4.32 1qc5B1 THR 418 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.01 1qc5B1 ALA 419 H -0.01 0.45 -0.34 -0.55 8.40 7.94 1qc5B1 ALA 419 HA -0.05 -0.09 0.38 -0.75 4.34 3.83 1qc5B1 ALA 419 HB3 0.02 0.06 0.01 -0.04 1.41 1.46 1qc5B1 ARG 420 H 0.09 0.44 -0.21 -0.55 8.46 8.23 1qc5B1 ARG 420 HA 0.34 0.08 0.37 -0.75 4.34 4.37 1qc5B1 ARG 420 HB2 0.08 0.02 0.05 -0.04 1.90 2.00 1qc5B1 ARG 420 HB3 0.06 0.00 0.13 -0.04 1.80 1.95 1qc5B1 ARG 420 HG2 0.05 0.01 -0.32 -0.04 1.67 1.37 1qc5B1 ARG 420 HG3 0.03 0.04 -0.06 -0.04 1.67 1.64 1qc5B1 ARG 420 HD2 -0.00 0.10 -0.37 -0.04 3.22 2.90 1qc5B1 ARG 420 HD3 0.01 -0.02 -0.13 -0.04 3.22 3.04 1qc5B1 LYS 421 H 0.07 0.53 -0.07 -0.55 8.42 8.40 1qc5B1 LYS 421 HA 0.07 0.23 0.62 -0.75 4.32 4.49 1qc5B1 LYS 421 HB2 0.04 -0.04 0.07 -0.04 1.87 1.90 1qc5B1 LYS 421 HB3 0.04 -0.02 0.01 -0.04 1.79 1.77 1qc5B1 LYS 421 HG2 0.04 0.32 0.02 -0.04 1.46 1.80 1qc5B1 LYS 421 HG3 0.05 -0.02 -0.19 -0.04 1.46 1.25 1qc5B1 LYS 421 HD2 0.03 -0.02 -0.06 -0.04 1.69 1.60 1qc5B1 LYS 421 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.59 1qc5B1 LYS 421 HE2 0.02 -0.03 -0.20 -0.04 2.99 2.74 1qc5B1 LYS 421 HE3 0.03 -0.01 -0.10 -0.04 2.99 2.86 1qc5B1 GLU 422 H 0.10 0.32 -0.37 -0.55 8.60 8.11 1qc5B1 GLU 422 HA 0.07 0.18 0.96 -0.75 4.29 4.74 1qc5B1 GLU 422 HB2 0.21 0.21 0.12 -0.04 2.09 2.59 1qc5B1 GLU 422 HB3 0.19 -0.07 -0.07 -0.04 1.99 2.00 1qc5B1 GLU 422 HG2 0.06 0.06 -0.13 -0.04 2.34 2.29 1qc5B1 GLU 422 HG3 0.08 -0.05 -0.21 -0.04 2.34 2.12 1qc5B1 ALA 423 H 0.11 0.29 0.15 -0.55 8.40 8.41 1qc5B1 ALA 423 HA 0.06 -0.03 0.41 -0.75 4.34 4.03 1qc5B1 ALA 423 HB3 -0.17 0.02 0.07 -0.04 1.41 1.29 1qc5B1 PHE 424 H 0.12 0.50 -0.23 -0.55 8.34 8.18 1qc5B1 PHE 424 HA 0.04 0.08 0.58 -0.75 4.62 4.56 1qc5B1 PHE 424 HB2 0.03 0.23 0.17 -0.04 3.15 3.54 1qc5B1 PHE 424 HB3 0.03 -0.01 0.16 -0.04 3.06 3.19 1qc5B1 PHE 424 HD2 0.03 0.00 -0.17 -0.04 7.28 7.10 1qc5B1 PHE 424 HE2 0.04 0.03 -0.16 -0.04 7.38 7.24 1qc5B1 PHE 424 HZ 0.05 0.18 -0.16 -0.04 7.32 7.35 1qc5B1 THR 425 H 0.07 0.38 -0.51 -0.55 8.28 7.67 1qc5B1 THR 425 HA 0.08 0.26 0.86 -0.75 4.39 4.83 1qc5B1 THR 425 HB 0.03 -0.17 0.07 -0.04 4.32 4.21 1qc5B1 THR 425 HG23 0.06 -0.01 -0.27 -0.04 1.22 0.95 1qc5B1 GLU 426 H 0.04 0.20 0.11 -0.55 8.60 8.40 1qc5B1 GLU 426 HA 0.04 0.37 0.39 -0.75 4.29 4.34 1qc5B1 GLU 426 HB2 0.02 -0.06 0.08 -0.04 2.09 2.09 1qc5B1 GLU 426 HB3 0.02 0.04 0.06 -0.04 1.99 2.07 1qc5B1 GLU 426 HG2 0.04 0.14 -0.06 -0.04 2.34 2.42 1qc5B1 GLU 426 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 1qc5B1 ALA 427 H 0.02 0.05 -0.24 -0.55 8.40 7.67 1qc5B1 ALA 427 HA -0.00 0.10 0.35 -0.75 4.34 4.04 1qc5B1 ALA 427 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 1qc5B1 ARG 428 H 0.00 0.20 -0.33 -0.55 8.46 7.78 1qc5B1 ARG 428 HA -0.03 0.15 0.74 -0.75 4.34 4.44 1qc5B1 ARG 428 HB2 -0.02 0.20 0.16 -0.04 1.90 2.21 1qc5B1 ARG 428 HB3 -0.04 -0.18 0.26 -0.04 1.80 1.80 1qc5B1 ARG 428 HG2 -0.12 -0.02 -0.03 -0.04 1.67 1.45 1qc5B1 ARG 428 HG3 -0.08 -0.05 -0.09 -0.04 1.67 1.42 1qc5B1 ARG 428 HD2 -0.08 0.35 -0.29 -0.04 3.22 3.16 1qc5B1 ARG 428 HD3 -0.27 -0.11 -0.06 -0.04 3.22 2.74 1qc5B1 GLY 429 H 0.01 0.43 -0.48 -0.55 8.43 7.84 1qc5B1 GLY 429 HA2 0.02 0.06 0.22 -0.51 4.01 3.79 1qc5B1 GLY 429 HA3 0.02 -0.02 0.83 -0.51 4.01 4.33 1qc5B1 ALA 430 H 0.05 0.35 -0.11 -0.55 8.40 8.15 1qc5B1 ALA 430 HA 0.11 0.02 0.26 -0.75 4.34 3.98 1qc5B1 ALA 430 HB3 0.15 -0.03 -0.37 -0.04 1.41 1.12 1qc5B1 ARG 431 H 0.09 0.15 0.09 -0.55 8.46 8.23 1qc5B1 ARG 431 HA 0.04 0.09 0.80 -0.75 4.34 4.52 1qc5B1 ARG 431 HB2 0.05 -0.02 0.06 -0.04 1.90 1.96 1qc5B1 ARG 431 HB3 0.03 0.05 -0.02 -0.04 1.80 1.82 1qc5B1 ARG 431 HG2 0.03 -0.05 -0.00 -0.04 1.67 1.61 1qc5B1 ARG 431 HG3 0.05 0.13 -0.06 -0.04 1.67 1.74 1qc5B1 ARG 431 HD2 0.03 0.00 0.01 -0.04 3.22 3.23 1qc5B1 ARG 431 HD3 0.03 0.07 0.05 -0.04 3.22 3.33 1qc5B1 ARG 432 H 0.03 0.12 0.13 -0.55 8.46 8.18 1qc5B1 ARG 432 HA 0.02 0.04 0.39 -0.75 4.34 4.03 1qc5B1 ARG 432 HB2 0.02 -0.01 0.13 -0.04 1.90 2.00 1qc5B1 ARG 432 HB3 0.02 0.00 0.11 -0.04 1.80 1.89 1qc5B1 ARG 432 HG2 0.01 0.04 -0.10 -0.04 1.67 1.58 1qc5B1 ARG 432 HG3 0.01 -0.00 0.05 -0.04 1.67 1.69 1qc5B1 ARG 432 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 1qc5B1 ARG 432 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1qc5B1 GLY 433 H 0.01 0.14 0.16 -0.55 8.43 8.20 1qc5B1 GLY 433 HA2 0.01 -0.03 0.36 -0.51 4.01 3.83 1qc5B1 GLY 433 HA3 0.01 0.09 0.53 -0.51 4.01 4.13 1qc5B1 VAL 434 H 0.03 0.35 -0.42 -0.55 8.24 7.65 1qc5B1 VAL 434 HA 0.02 0.11 0.62 -0.75 4.13 4.13 1qc5B1 VAL 434 HB 0.05 0.09 -0.18 -0.04 2.12 2.04 1qc5B1 VAL 434 HG13 0.03 0.01 -0.16 -0.04 0.97 0.82 1qc5B1 VAL 434 HG23 0.06 0.12 -0.11 -0.04 0.95 0.99 1qc5B1 LYS 435 H 0.03 0.28 0.24 -0.55 8.42 8.41 1qc5B1 LYS 435 HA -0.01 0.05 0.54 -0.75 4.32 4.14 1qc5B1 LYS 435 HB2 0.02 -0.02 0.20 -0.04 1.87 2.03 1qc5B1 LYS 435 HB3 0.04 0.07 0.24 -0.04 1.79 2.10 1qc5B1 LYS 435 HG2 0.04 0.02 -0.23 -0.04 1.46 1.25 1qc5B1 LYS 435 HG3 0.01 0.00 0.09 -0.04 1.46 1.53 1qc5B1 LYS 435 HD2 0.04 -0.04 0.04 -0.04 1.69 1.69 1qc5B1 LYS 435 HD3 0.06 0.02 -0.01 -0.04 1.68 1.72 1qc5B1 LYS 435 HE2 0.10 -0.02 -0.05 -0.04 2.99 2.98 1qc5B1 LYS 435 HE3 0.06 -0.04 0.01 -0.04 2.99 2.97 1qc5B1 LYS 436 H -0.08 0.24 0.32 -0.55 8.42 8.34 1qc5B1 LYS 436 HA 0.01 0.22 0.96 -0.75 4.32 4.75 1qc5B1 LYS 436 HB2 -0.39 0.07 0.23 -0.04 1.87 1.74 1qc5B1 LYS 436 HB3 -1.25 -0.06 0.02 -0.04 1.79 0.45 1qc5B1 LYS 436 HG2 -0.24 -0.05 -0.04 -0.04 1.46 1.10 1qc5B1 LYS 436 HG3 -0.17 0.12 0.06 -0.04 1.46 1.42 1qc5B1 LYS 436 HD2 -0.35 0.12 0.00 -0.04 1.69 1.43 1qc5B1 LYS 436 HD3 -0.92 -0.07 -0.01 -0.04 1.68 0.64 1qc5B1 LYS 436 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.81 1qc5B1 LYS 436 HE3 -0.08 0.01 -0.00 -0.04 2.99 2.88 1qc5B1 VAL 437 H 0.23 0.74 0.42 -0.55 8.24 9.08 1qc5B1 VAL 437 HA 0.13 0.26 1.10 -0.75 4.13 4.88 1qc5B1 VAL 437 HB 0.18 -0.06 0.05 -0.04 2.12 2.25 1qc5B1 VAL 437 HG13 0.33 -0.02 -0.21 -0.04 0.97 1.03 1qc5B1 VAL 437 HG23 0.15 0.01 -0.21 -0.04 0.95 0.87 1qc5B1 MET 438 H 0.19 0.83 0.37 -0.55 8.47 9.32 1qc5B1 MET 438 HA 0.25 0.28 1.07 -0.75 4.52 5.37 1qc5B1 MET 438 HB2 0.25 0.02 -0.07 -0.04 2.15 2.31 1qc5B1 MET 438 HB3 0.15 -0.04 0.06 -0.04 2.03 2.16 1qc5B1 MET 438 HG2 0.15 -0.07 -0.09 -0.04 2.63 2.57 1qc5B1 MET 438 HG3 0.22 0.03 0.00 -0.04 2.56 2.77 1qc5B1 MET 438 HE3 0.06 -0.04 -0.08 -0.04 2.10 1.99 1qc5B1 VAL 439 H 0.15 0.53 0.33 -0.55 8.24 8.70 1qc5B1 VAL 439 HA 0.25 0.31 1.03 -0.75 4.13 4.96 1qc5B1 VAL 439 HB 0.11 -0.10 0.13 -0.04 2.12 2.21 1qc5B1 VAL 439 HG13 0.14 -0.01 -0.20 -0.04 0.97 0.86 1qc5B1 VAL 439 HG23 0.10 0.02 -0.23 -0.04 0.95 0.80 1qc5B1 ILE 440 H 0.18 0.83 0.36 -0.55 8.25 9.07 1qc5B1 ILE 440 HA 0.14 0.23 1.06 -0.75 4.18 4.86 1qc5B1 ILE 440 HB 0.14 -0.01 0.16 -0.04 1.89 2.14 1qc5B1 ILE 440 HG12 0.07 -0.06 -0.08 -0.04 1.49 1.38 1qc5B1 ILE 440 HG13 0.11 -0.01 -0.15 -0.04 1.21 1.12 1qc5B1 ILE 440 HG23 0.15 -0.03 -0.13 -0.04 0.93 0.88 1qc5B1 ILE 440 HD13 0.12 0.03 -0.20 -0.04 0.88 0.78 1qc5B1 VAL 441 H 0.14 0.62 0.40 -0.55 8.24 8.84 1qc5B1 VAL 441 HA 0.03 0.27 1.08 -0.75 4.13 4.76 1qc5B1 VAL 441 HB 0.01 -0.08 0.19 -0.04 2.12 2.19 1qc5B1 VAL 441 HG13 -0.19 -0.02 -0.08 -0.04 0.97 0.64 1qc5B1 VAL 441 HG23 -0.01 0.04 -0.23 -0.04 0.95 0.72 1qc5B1 THR 442 H 0.10 0.62 0.39 -0.55 8.28 8.83 1qc5B1 THR 442 HA 0.10 0.06 0.87 -0.75 4.39 4.66 1qc5B1 THR 442 HB 0.28 0.06 -0.16 -0.04 4.32 4.46 1qc5B1 THR 442 HG23 0.25 0.02 -0.07 -0.04 1.22 1.37 1qc5B1 ASP 443 H 0.09 0.13 0.15 -0.55 8.40 8.23 1qc5B1 ASP 443 HA 0.22 0.30 1.03 -0.75 4.63 5.43 1qc5B1 ASP 443 HB2 0.07 -0.02 0.19 -0.04 2.71 2.91 1qc5B1 ASP 443 HB3 0.08 -0.02 -0.04 -0.04 2.70 2.68 1qc5B1 GLY 444 H 0.05 0.20 0.00 -0.55 8.43 8.13 1qc5B1 GLY 444 HA2 -1.15 0.09 0.50 -0.51 4.01 2.93 1qc5B1 GLY 444 HA3 -0.13 0.09 0.31 -0.51 4.01 3.76 1qc5B1 GLU 445 H -0.18 0.15 0.13 -0.55 8.60 8.15 1qc5B1 GLU 445 HA 0.16 0.07 0.55 -0.75 4.29 4.31 1qc5B1 GLU 445 HB2 0.02 0.02 0.09 -0.04 2.09 2.19 1qc5B1 GLU 445 HB3 0.04 0.07 0.04 -0.04 1.99 2.11 1qc5B1 GLU 445 HG2 0.23 0.07 -0.01 -0.04 2.34 2.59 1qc5B1 GLU 445 HG3 0.04 -0.08 0.05 -0.04 2.34 2.31 1qc5B1 SER 446 H 0.07 0.11 0.20 -0.55 8.46 8.30 1qc5B1 SER 446 HA 0.12 0.25 0.73 -0.75 4.49 4.83 1qc5B1 SER 446 HB2 0.08 -0.22 0.18 -0.04 3.95 3.94 1qc5B1 SER 446 HB3 0.09 0.07 0.14 -0.04 3.93 4.19 1qc5B1 HIS 447 H 0.29 0.47 0.29 -0.55 8.41 8.92 1qc5B1 HIS 447 HA 0.07 0.20 0.63 -0.75 4.63 4.78 1qc5B1 HIS 447 HB2 0.06 -0.04 0.02 -0.04 3.26 3.26 1qc5B1 HIS 447 HB3 0.06 0.07 0.15 -0.04 3.20 3.44 1qc5B1 HIS 447 HD2 0.03 0.04 0.03 -0.04 6.97 7.03 1qc5B1 HIS 447 HE1 0.04 0.14 0.12 -0.04 7.75 8.01 1qc5B1 ASP 448 H 0.10 0.03 -0.22 -0.55 8.40 7.76 1qc5B1 ASP 448 HA 0.21 0.32 0.87 -0.75 4.63 5.27 1qc5B1 ASP 448 HB2 -0.11 0.06 0.15 -0.04 2.71 2.77 1qc5B1 ASP 448 HB3 0.07 0.13 -0.02 -0.04 2.70 2.85 1qc5B1 ASN 449 H 0.09 0.37 -0.39 -0.55 8.53 8.05 1qc5B1 ASN 449 HA -0.00 -0.01 0.36 -0.75 4.76 4.35 1qc5B1 ASN 449 HB2 0.04 0.15 0.14 -0.04 2.88 3.17 1qc5B1 ASN 449 HB3 0.07 0.06 0.04 -0.04 2.79 2.92 1qc5B1 ASN 449 HD21 0.02 0.07 0.03 -0.04 7.03 7.11 1qc5B1 ASN 449 HD22 0.04 -0.09 0.08 -0.04 7.74 7.73 1qc5B1 HIS 450 H 0.29 0.13 -0.38 -0.55 8.41 7.90 1qc5B1 HIS 450 HA 0.01 0.11 0.39 -0.75 4.63 4.38 1qc5B1 HIS 450 HB2 0.01 0.06 0.07 -0.04 3.26 3.36 1qc5B1 HIS 450 HB3 0.01 0.02 0.05 -0.04 3.20 3.24 1qc5B1 HIS 450 HD2 0.01 0.04 -0.13 -0.04 6.97 6.84 1qc5B1 HIS 450 HE1 0.03 0.04 0.08 -0.04 7.75 7.86 1qc5B1 ARG 451 H -0.42 0.43 -0.39 -0.55 8.46 7.53 1qc5B1 ARG 451 HA -0.13 0.20 0.76 -0.75 4.34 4.41 1qc5B1 ARG 451 HB2 -0.24 0.08 0.05 -0.04 1.90 1.75 1qc5B1 ARG 451 HB3 -0.13 -0.02 0.04 -0.04 1.80 1.64 1qc5B1 ARG 451 HG2 -0.18 0.06 -0.05 -0.04 1.67 1.46 1qc5B1 ARG 451 HG3 -0.80 -0.05 -0.06 -0.04 1.67 0.72 1qc5B1 ARG 451 HD2 -0.05 0.04 -0.03 -0.04 3.22 3.13 1qc5B1 ARG 451 HD3 -0.13 -0.09 -0.04 -0.04 3.22 2.92 1qc5B1 LEU 452 H -0.08 0.35 -0.15 -0.55 8.37 7.94 1qc5B1 LEU 452 HA -0.05 -0.00 0.34 -0.75 4.35 3.89 1qc5B1 LEU 452 HB2 -0.02 0.20 0.17 -0.04 1.64 1.94 1qc5B1 LEU 452 HB3 -0.03 0.11 -0.09 -0.04 1.64 1.60 1qc5B1 LEU 452 HG -0.03 -0.15 0.02 -0.04 1.64 1.43 1qc5B1 LEU 452 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 1qc5B1 LEU 452 HD23 -0.03 0.00 -0.09 -0.04 0.89 0.73 1qc5B1 LYS 453 H -0.02 0.19 -0.15 -0.55 8.42 7.87 1qc5B1 LYS 453 HA -0.02 0.12 0.37 -0.75 4.32 4.03 1qc5B1 LYS 453 HB2 -0.01 -0.00 0.05 -0.04 1.87 1.86 1qc5B1 LYS 453 HB3 -0.01 0.06 -0.00 -0.04 1.79 1.79 1qc5B1 LYS 453 HG2 -0.02 0.06 0.02 -0.04 1.46 1.48 1qc5B1 LYS 453 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.40 1qc5B1 LYS 453 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 1qc5B1 LYS 453 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 1qc5B1 LYS 453 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.96 1qc5B1 LYS 453 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 1qc5B1 LYS 454 H -0.03 0.12 -0.29 -0.55 8.42 7.67 1qc5B1 LYS 454 HA -0.02 0.08 0.44 -0.75 4.32 4.08 1qc5B1 LYS 454 HB2 -0.01 -0.00 0.08 -0.04 1.87 1.89 1qc5B1 LYS 454 HB3 -0.03 0.07 0.14 -0.04 1.79 1.94 1qc5B1 LYS 454 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1qc5B1 LYS 454 HG3 -0.02 0.02 -0.28 -0.04 1.46 1.14 1qc5B1 LYS 454 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.67 1qc5B1 LYS 454 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1qc5B1 LYS 454 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1qc5B1 LYS 454 HE3 -0.01 0.00 -0.07 -0.04 2.99 2.87 1qc5B1 VAL 455 H -0.04 0.53 0.01 -0.55 8.24 8.19 1qc5B1 VAL 455 HA -0.02 0.03 0.37 -0.75 4.13 3.75 1qc5B1 VAL 455 HB -0.04 -0.01 0.09 -0.04 2.12 2.12 1qc5B1 VAL 455 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.72 1qc5B1 VAL 455 HG23 -0.05 0.00 -0.02 -0.04 0.95 0.84 1qc5B1 ILE 456 H -0.03 0.77 -0.09 -0.55 8.25 8.35 1qc5B1 ILE 456 HA -0.03 0.04 0.41 -0.75 4.18 3.86 1qc5B1 ILE 456 HB -0.03 0.03 0.10 -0.04 1.89 1.94 1qc5B1 ILE 456 HG12 -0.03 0.05 0.04 -0.04 1.49 1.51 1qc5B1 ILE 456 HG13 -0.03 0.05 -0.08 -0.04 1.21 1.10 1qc5B1 ILE 456 HG23 -0.04 0.05 -0.08 -0.04 0.93 0.82 1qc5B1 ILE 456 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.79 1qc5B1 GLN 457 H -0.03 0.49 -0.16 -0.55 8.47 8.22 1qc5B1 GLN 457 HA -0.03 0.03 0.44 -0.75 4.36 4.04 1qc5B1 GLN 457 HB2 -0.02 0.07 0.17 -0.04 2.15 2.33 1qc5B1 GLN 457 HB3 -0.02 0.09 0.18 -0.04 2.02 2.23 1qc5B1 GLN 457 HG2 -0.02 -0.04 0.00 -0.04 2.40 2.31 1qc5B1 GLN 457 HG3 -0.02 -0.01 -0.14 -0.04 2.39 2.18 1qc5B1 GLN 457 HE21 -0.03 0.02 0.02 -0.04 6.97 6.94 1qc5B1 GLN 457 HE22 -0.02 -0.02 0.03 -0.04 7.69 7.64 1qc5B1 ASP 458 H -0.02 0.49 -0.21 -0.55 8.40 8.12 1qc5B1 ASP 458 HA -0.02 0.01 0.44 -0.75 4.63 4.31 1qc5B1 ASP 458 HB2 -0.01 0.15 0.14 -0.04 2.71 2.95 1qc5B1 ASP 458 HB3 -0.01 -0.02 -0.00 -0.04 2.70 2.63 1qc5B1 CYS 459 H -0.02 0.38 -0.27 -0.55 8.50 8.04 1qc5B1 CYS 459 HA -0.03 0.03 0.43 -0.75 4.58 4.25 1qc5B1 CYS 459 HB2 -0.03 0.18 0.17 -0.04 2.97 3.25 1qc5B1 CYS 459 HB3 -0.04 0.05 0.00 -0.04 2.97 2.94 1qc5B1 GLU 460 H -0.04 0.42 -0.17 -0.55 8.60 8.27 1qc5B1 GLU 460 HA -0.06 0.05 0.47 -0.75 4.29 4.01 1qc5B1 GLU 460 HB2 -0.04 0.14 0.25 -0.04 2.09 2.40 1qc5B1 GLU 460 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.87 1qc5B1 GLU 460 HG2 -0.05 0.12 0.03 -0.04 2.34 2.40 1qc5B1 GLU 460 HG3 -0.05 -0.08 -0.00 -0.04 2.34 2.17 1qc5B1 ASP 461 H -0.03 0.56 -0.07 -0.55 8.40 8.32 1qc5B1 ASP 461 HA -0.03 0.00 0.42 -0.75 4.63 4.27 1qc5B1 ASP 461 HB2 -0.02 0.11 0.15 -0.04 2.71 2.91 1qc5B1 ASP 461 HB3 -0.02 -0.06 0.05 -0.04 2.70 2.63 1qc5B1 GLU 462 H -0.04 0.35 -0.39 -0.55 8.60 7.98 1qc5B1 GLU 462 HA -0.04 0.08 0.63 -0.75 4.29 4.21 1qc5B1 GLU 462 HB2 -0.05 0.05 0.09 -0.04 2.09 2.13 1qc5B1 GLU 462 HB3 -0.07 -0.01 0.12 -0.04 1.99 1.98 1qc5B1 GLU 462 HG2 -0.02 -0.03 -0.02 -0.04 2.34 2.23 1qc5B1 GLU 462 HG3 -0.02 0.01 -0.03 -0.04 2.34 2.25 1qc5B1 ASN 463 H -0.05 0.35 -0.62 -0.55 8.53 7.66 1qc5B1 ASN 463 HA -0.06 0.03 0.32 -0.75 4.76 4.30 1qc5B1 ASN 463 HB2 -0.06 0.14 -0.04 -0.04 2.88 2.88 1qc5B1 ASN 463 HB3 -0.05 -0.08 0.21 -0.04 2.79 2.84 1qc5B1 ASN 463 HD21 -0.03 -0.06 -0.03 -0.04 7.03 6.88 1qc5B1 ASN 463 HD22 -0.03 0.01 -0.16 -0.04 7.74 7.52 1qc5B1 ILE 464 H -0.09 0.58 0.00 -0.55 8.25 8.19 1qc5B1 ILE 464 HA -0.17 0.25 0.95 -0.75 4.18 4.45 1qc5B1 ILE 464 HB -0.09 -0.08 0.08 -0.04 1.89 1.76 1qc5B1 ILE 464 HG12 -0.51 0.02 -0.08 -0.04 1.49 0.87 1qc5B1 ILE 464 HG13 -0.19 0.09 -0.29 -0.04 1.21 0.77 1qc5B1 ILE 464 HG23 -0.09 -0.02 -0.29 -0.04 0.93 0.50 1qc5B1 ILE 464 HD13 -0.10 -0.03 -0.05 -0.04 0.88 0.65 1qc5B1 GLN 465 H -0.05 0.57 0.30 -0.55 8.47 8.75 1qc5B1 GLN 465 HA -0.13 0.00 0.57 -0.75 4.36 4.04 1qc5B1 GLN 465 HB2 -0.00 0.03 0.12 -0.04 2.15 2.26 1qc5B1 GLN 465 HB3 0.07 0.02 0.22 -0.04 2.02 2.29 1qc5B1 GLN 465 HG2 -0.14 -0.04 -0.24 -0.04 2.40 1.95 1qc5B1 GLN 465 HG3 -0.13 -0.04 0.02 -0.04 2.39 2.20 1qc5B1 GLN 465 HE21 0.21 0.11 -0.02 -0.04 6.97 7.23 1qc5B1 GLN 465 HE22 0.53 -0.05 -0.06 -0.04 7.69 8.07 1qc5B1 ARG 466 H -0.24 0.11 0.23 -0.55 8.46 8.01 1qc5B1 ARG 466 HA 0.08 0.29 1.18 -0.75 4.34 5.14 1qc5B1 ARG 466 HB2 -0.07 -0.00 0.15 -0.04 1.90 1.94 1qc5B1 ARG 466 HB3 0.03 -0.05 -0.10 -0.04 1.80 1.64 1qc5B1 ARG 466 HG2 0.03 -0.06 -0.21 -0.04 1.67 1.38 1qc5B1 ARG 466 HG3 -0.05 0.23 -0.33 -0.04 1.67 1.48 1qc5B1 ARG 466 HD2 0.00 -0.11 -0.06 -0.04 3.22 3.02 1qc5B1 ARG 466 HD3 -0.02 -0.07 -0.06 -0.04 3.22 3.02 1qc5B1 PHE 467 H 0.32 0.75 0.40 -0.55 8.34 9.26 1qc5B1 PHE 467 HA 0.28 0.29 1.00 -0.75 4.62 5.43 1qc5B1 PHE 467 HB2 0.15 -0.04 0.23 -0.04 3.15 3.44 1qc5B1 PHE 467 HB3 0.21 -0.01 0.03 -0.04 3.06 3.25 1qc5B1 PHE 467 HD2 0.27 0.05 -0.02 -0.04 7.28 7.54 1qc5B1 PHE 467 HE2 0.06 0.09 -0.12 -0.04 7.38 7.36 1qc5B1 PHE 467 HZ 0.01 0.20 -0.29 -0.04 7.32 7.21 1qc5B1 SER 468 H 0.36 0.59 0.32 -0.55 8.46 9.19 1qc5B1 SER 468 HA 0.21 0.17 1.10 -0.75 4.49 5.21 1qc5B1 SER 468 HB2 0.20 -0.10 0.01 -0.04 3.95 4.02 1qc5B1 SER 468 HB3 0.16 -0.01 -0.17 -0.04 3.93 3.87 1qc5B1 ILE 469 H 0.13 0.70 0.38 -0.55 8.25 8.91 1qc5B1 ILE 469 HA -0.01 0.24 1.09 -0.75 4.18 4.74 1qc5B1 ILE 469 HB -0.08 -0.04 0.18 -0.04 1.89 1.92 1qc5B1 ILE 469 HG12 -0.19 0.01 -0.12 -0.04 1.49 1.15 1qc5B1 ILE 469 HG13 0.07 0.01 -0.57 -0.04 1.21 0.68 1qc5B1 ILE 469 HG23 -0.19 -0.03 -0.21 -0.04 0.93 0.45 1qc5B1 ILE 469 HD13 -0.17 -0.00 -0.18 -0.04 0.88 0.49 1qc5B1 ALA 470 H -0.12 0.72 0.33 -0.55 8.40 8.78 1qc5B1 ALA 470 HA 0.05 0.21 1.01 -0.75 4.34 4.86 1qc5B1 ALA 470 HB3 -0.22 -0.01 -0.00 -0.04 1.41 1.13 1qc5B1 ILE 471 H 0.14 0.63 0.34 -0.55 8.25 8.82 1qc5B1 ILE 471 HA 0.01 0.22 0.75 -0.75 4.18 4.40 1qc5B1 ILE 471 HB 0.07 -0.01 0.11 -0.04 1.89 2.01 1qc5B1 ILE 471 HG12 -0.09 0.02 -0.17 -0.04 1.49 1.20 1qc5B1 ILE 471 HG13 -0.05 0.07 -0.18 -0.04 1.21 1.00 1qc5B1 ILE 471 HG23 0.03 -0.09 -0.20 -0.04 0.93 0.63 1qc5B1 ILE 471 HD13 -0.09 -0.01 -0.13 -0.04 0.88 0.61 1qc5B1 LEU 472 H 0.07 0.83 0.18 -0.55 8.37 8.91 1qc5B1 LEU 472 HA 0.22 0.09 0.68 -0.75 4.35 4.58 1qc5B1 LEU 472 HB2 0.09 0.15 0.14 -0.04 1.64 1.98 1qc5B1 LEU 472 HB3 0.15 -0.09 0.16 -0.04 1.64 1.83 1qc5B1 LEU 472 HG 0.05 0.14 -0.12 -0.04 1.64 1.67 1qc5B1 LEU 472 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 1qc5B1 LEU 472 HD23 0.10 -0.05 -0.35 -0.04 0.89 0.55 1qc5B1 GLY 473 H 0.08 -0.02 -0.35 -0.55 8.43 7.59 1qc5B1 GLY 473 HA2 0.07 0.17 0.52 -0.51 4.01 4.26 1qc5B1 GLY 473 HA3 0.07 -0.11 0.45 -0.51 4.01 3.91 1qc5B1 SER 474 H 0.11 0.12 0.02 -0.55 8.46 8.17 1qc5B1 SER 474 HA 0.08 0.09 0.39 -0.75 4.49 4.30 1qc5B1 SER 474 HB2 0.07 0.03 0.07 -0.04 3.95 4.08 1qc5B1 SER 474 HB3 0.09 0.14 0.10 -0.04 3.93 4.22 1qc5B1 TYR 475 H 0.29 0.09 -0.32 -0.55 8.29 7.80 1qc5B1 TYR 475 HA -0.02 0.06 0.41 -0.75 4.56 4.25 1qc5B1 TYR 475 HB2 0.06 -0.00 0.08 -0.04 3.06 3.15 1qc5B1 TYR 475 HB3 0.05 0.12 -0.13 -0.04 2.98 2.98 1qc5B1 TYR 475 HD2 -0.05 0.05 -0.10 -0.04 7.15 7.01 1qc5B1 TYR 475 HE2 -0.18 -0.01 0.09 -0.04 6.85 6.71 1qc5B1 ASN 476 H 0.17 0.60 0.02 -0.55 8.53 8.78 1qc5B1 ASN 476 HA 0.09 0.04 0.48 -0.75 4.76 4.62 1qc5B1 ASN 476 HB2 0.08 0.14 0.22 -0.04 2.88 3.28 1qc5B1 ASN 476 HB3 0.06 -0.04 0.05 -0.04 2.79 2.82 1qc5B1 ASN 476 HD21 0.08 -0.10 0.04 -0.04 7.03 7.01 1qc5B1 ASN 476 HD22 0.07 0.03 0.03 -0.04 7.74 7.82 1qc5B1 ARG 477 H 0.07 0.54 -0.06 -0.55 8.46 8.46 1qc5B1 ARG 477 HA 0.03 0.04 0.49 -0.75 4.34 4.15 1qc5B1 ARG 477 HB2 0.05 0.04 0.14 -0.04 1.90 2.08 1qc5B1 ARG 477 HB3 0.03 -0.02 0.04 -0.04 1.80 1.80 1qc5B1 ARG 477 HG2 0.04 -0.01 0.06 -0.04 1.67 1.72 1qc5B1 ARG 477 HG3 0.05 0.03 0.07 -0.04 1.67 1.79 1qc5B1 ARG 477 HD2 0.05 0.02 -0.01 -0.04 3.22 3.23 1qc5B1 ARG 477 HD3 0.05 -0.01 0.01 -0.04 3.22 3.24 1qc5B1 GLY 478 H 0.02 0.35 -0.38 -0.55 8.43 7.88 1qc5B1 GLY 478 HA2 -0.02 0.09 0.68 -0.51 4.01 4.25 1qc5B1 GLY 478 HA3 -0.05 -0.04 0.36 -0.51 4.01 3.76 1qc5B1 ASN 479 H 0.01 0.36 -0.55 -0.55 8.53 7.81 1qc5B1 ASN 479 HA 0.02 0.03 0.33 -0.75 4.76 4.38 1qc5B1 ASN 479 HB2 -0.01 0.12 -0.23 -0.04 2.88 2.72 1qc5B1 ASN 479 HB3 -0.00 -0.09 0.22 -0.04 2.79 2.88 1qc5B1 ASN 479 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 1qc5B1 ASN 479 HD22 -0.00 0.01 -0.15 -0.04 7.74 7.55 1qc5B1 LEU 480 H -0.02 0.60 -0.13 -0.55 8.37 8.27 1qc5B1 LEU 480 HA -0.05 0.12 0.77 -0.75 4.35 4.42 1qc5B1 LEU 480 HB2 -0.35 -0.09 0.04 -0.04 1.64 1.21 1qc5B1 LEU 480 HB3 -0.30 -0.03 0.04 -0.04 1.64 1.31 1qc5B1 LEU 480 HG -0.18 0.19 -0.16 -0.04 1.64 1.44 1qc5B1 LEU 480 HD13 -0.55 -0.04 0.01 -0.04 0.93 0.31 1qc5B1 LEU 480 HD23 -0.14 -0.00 0.01 -0.04 0.89 0.71 1qc5B1 SER 481 H 0.02 0.12 0.16 -0.55 8.46 8.21 1qc5B1 SER 481 HA 0.09 0.10 0.46 -0.75 4.49 4.38 1qc5B1 SER 481 HB2 0.07 -0.09 0.11 -0.04 3.95 3.99 1qc5B1 SER 481 HB3 0.04 0.12 0.14 -0.04 3.93 4.20 1qc5B1 THR 482 H 0.14 0.16 0.19 -0.55 8.28 8.21 1qc5B1 THR 482 HA 0.35 0.21 0.93 -0.75 4.39 5.13 1qc5B1 THR 482 HB 0.20 -0.06 0.07 -0.04 4.32 4.49 1qc5B1 THR 482 HG23 0.28 0.07 -0.10 -0.04 1.22 1.43 1qc5B1 GLU 483 H 0.10 0.12 0.04 -0.55 8.60 8.32 1qc5B1 GLU 483 HA 0.04 0.12 0.35 -0.75 4.29 4.04 1qc5B1 GLU 483 HB2 0.05 -0.04 0.11 -0.04 2.09 2.17 1qc5B1 GLU 483 HB3 0.03 0.09 -0.06 -0.04 1.99 2.00 1qc5B1 GLU 483 HG2 0.03 0.08 0.02 -0.04 2.34 2.43 1qc5B1 GLU 483 HG3 0.03 0.04 0.04 -0.04 2.34 2.41 1qc5B1 LYS 484 H 0.09 0.12 -0.20 -0.55 8.42 7.88 1qc5B1 LYS 484 HA 0.04 0.12 0.40 -0.75 4.32 4.13 1qc5B1 LYS 484 HB2 0.06 0.04 0.04 -0.04 1.87 1.98 1qc5B1 LYS 484 HB3 0.12 -0.00 -0.00 -0.04 1.79 1.86 1qc5B1 LYS 484 HG2 0.08 -0.03 -0.21 -0.04 1.46 1.26 1qc5B1 LYS 484 HG3 0.04 0.04 0.00 -0.04 1.46 1.51 1qc5B1 LYS 484 HD2 0.04 0.04 -0.02 -0.04 1.69 1.71 1qc5B1 LYS 484 HD3 0.07 0.00 -0.05 -0.04 1.68 1.67 1qc5B1 LYS 484 HE2 0.05 -0.05 -0.05 -0.04 2.99 2.90 1qc5B1 LYS 484 HE3 0.03 0.02 -0.03 -0.04 2.99 2.98 1qc5B1 PHE 485 H 0.24 0.09 -0.37 -0.55 8.34 7.75 1qc5B1 PHE 485 HA -0.03 0.01 0.39 -0.75 4.62 4.24 1qc5B1 PHE 485 HB2 -0.08 -0.00 0.06 -0.04 3.15 3.09 1qc5B1 PHE 485 HB3 -0.09 0.13 0.13 -0.04 3.06 3.19 1qc5B1 PHE 485 HD2 -0.24 -0.01 -0.11 -0.04 7.28 6.87 1qc5B1 PHE 485 HE2 -0.14 0.12 -0.33 -0.04 7.38 6.99 1qc5B1 PHE 485 HZ -0.09 0.04 -0.24 -0.04 7.32 6.99 1qc5B1 VAL 486 H -0.04 0.71 -0.05 -0.55 8.24 8.32 1qc5B1 VAL 486 HA -0.40 0.01 0.32 -0.75 4.13 3.31 1qc5B1 VAL 486 HB -0.06 0.09 0.09 -0.04 2.12 2.21 1qc5B1 VAL 486 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.64 1qc5B1 VAL 486 HG23 -0.03 -0.00 -0.04 -0.04 0.95 0.84 1qc5B1 GLU 487 H -0.08 0.47 -0.24 -0.55 8.60 8.20 1qc5B1 GLU 487 HA -0.19 0.05 0.38 -0.75 4.29 3.78 1qc5B1 GLU 487 HB2 -0.04 0.08 0.16 -0.04 2.09 2.24 1qc5B1 GLU 487 HB3 -0.06 -0.00 -0.07 -0.04 1.99 1.82 1qc5B1 GLU 487 HG2 -0.06 0.00 0.01 -0.04 2.34 2.25 1qc5B1 GLU 487 HG3 -0.04 -0.02 -0.01 -0.04 2.34 2.22 1qc5B1 GLU 488 H -0.06 0.41 -0.29 -0.55 8.60 8.11 1qc5B1 GLU 488 HA -0.04 0.05 0.45 -0.75 4.29 3.99 1qc5B1 GLU 488 HB2 0.04 0.02 0.13 -0.04 2.09 2.24 1qc5B1 GLU 488 HB3 0.07 0.14 0.19 -0.04 1.99 2.35 1qc5B1 GLU 488 HG2 0.05 0.03 -0.24 -0.04 2.34 2.13 1qc5B1 GLU 488 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 1qc5B1 ILE 489 H -0.20 0.47 -0.10 -0.55 8.25 7.87 1qc5B1 ILE 489 HA -0.02 0.01 0.36 -0.75 4.18 3.78 1qc5B1 ILE 489 HB -0.15 0.08 -0.02 -0.04 1.89 1.76 1qc5B1 ILE 489 HG12 -0.49 0.26 -0.04 -0.04 1.49 1.17 1qc5B1 ILE 489 HG13 -0.31 -0.06 -0.12 -0.04 1.21 0.68 1qc5B1 ILE 489 HG23 0.21 -0.00 -0.26 -0.04 0.93 0.84 1qc5B1 ILE 489 HD13 0.17 -0.03 -0.16 -0.04 0.88 0.82 1qc5B1 LYS 490 H -0.49 0.55 -0.23 -0.55 8.42 7.69 1qc5B1 LYS 490 HA -0.64 0.04 0.41 -0.75 4.32 3.37 1qc5B1 LYS 490 HB2 -0.40 0.07 0.13 -0.04 1.87 1.62 1qc5B1 LYS 490 HB3 -0.32 -0.02 -0.06 -0.04 1.79 1.35 1qc5B1 LYS 490 HG2 -1.06 -0.00 -0.03 -0.04 1.46 0.33 1qc5B1 LYS 490 HG3 -1.56 0.04 -0.04 -0.04 1.46 -0.14 1qc5B1 LYS 490 HD2 -0.28 -0.03 -0.11 -0.04 1.69 1.22 1qc5B1 LYS 490 HD3 -0.22 -0.02 -0.06 -0.04 1.68 1.34 1qc5B1 LYS 490 HE2 0.02 0.03 -0.10 -0.04 2.99 2.90 1qc5B1 LYS 490 HE3 -0.13 -0.04 -0.12 -0.04 2.99 2.66 1qc5B1 SER 491 H -0.16 0.35 -0.35 -0.55 8.46 7.75 1qc5B1 SER 491 HA -0.09 0.05 0.32 -0.75 4.49 4.01 1qc5B1 SER 491 HB2 -0.06 -0.08 0.07 -0.04 3.95 3.85 1qc5B1 SER 491 HB3 -0.08 0.04 0.12 -0.04 3.93 3.97 1qc5B1 ILE 492 H -0.06 0.19 -0.63 -0.55 8.25 7.20 1qc5B1 ILE 492 HA -0.03 0.01 0.48 -0.75 4.18 3.90 1qc5B1 ILE 492 HB 0.03 0.16 0.06 -0.04 1.89 2.10 1qc5B1 ILE 492 HG12 -0.01 -0.06 -0.07 -0.04 1.49 1.30 1qc5B1 ILE 492 HG13 -0.01 0.17 -0.05 -0.04 1.21 1.27 1qc5B1 ILE 492 HG23 0.04 -0.03 -0.21 -0.04 0.93 0.69 1qc5B1 ILE 492 HD13 0.04 -0.07 -0.10 -0.04 0.88 0.71 1qc5B1 ALA 493 H -0.01 0.20 -0.19 -0.55 8.40 7.85 1qc5B1 ALA 493 HA 0.01 0.04 0.30 -0.75 4.34 3.93 1qc5B1 ALA 493 HB3 0.12 -0.01 0.02 -0.04 1.41 1.50 1qc5B1 SER 494 H -0.28 0.55 0.32 -0.55 8.46 8.50 1qc5B1 SER 494 HA -0.23 0.06 0.50 -0.75 4.49 4.07 1qc5B1 SER 494 HB2 -1.45 0.05 0.10 -0.04 3.95 2.60 1qc5B1 SER 494 HB3 -0.57 0.09 0.11 -0.04 3.93 3.52 1qc5B1 GLU 495 H -0.18 0.12 0.15 -0.55 8.60 8.15 1qc5B1 GLU 495 HA -0.02 -0.07 0.50 -0.75 4.29 3.94 1qc5B1 GLU 495 HB2 -0.06 0.04 0.10 -0.04 2.09 2.13 1qc5B1 GLU 495 HB3 -0.02 -0.07 0.09 -0.04 1.99 1.95 1qc5B1 GLU 495 HG2 -0.05 -0.04 -0.02 -0.04 2.34 2.19 1qc5B1 GLU 495 HG3 -0.07 0.09 -0.00 -0.04 2.34 2.32 1qc5B1 PRO 496 HA 0.02 0.00 0.45 -0.51 4.44 4.40 1qc5B1 PRO 496 HB2 0.02 -0.09 0.05 -0.04 2.28 2.22 1qc5B1 PRO 496 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 1qc5B1 PRO 496 HG2 0.05 -0.06 0.14 -0.04 2.03 2.11 1qc5B1 PRO 496 HG3 0.03 0.08 0.10 -0.04 2.03 2.19 1qc5B1 PRO 496 HD2 0.17 0.21 0.40 -0.04 3.68 4.42 1qc5B1 PRO 496 HD3 0.05 0.09 0.13 -0.04 3.65 3.88 1qc5B1 THR 497 H 0.01 0.13 0.17 -0.55 8.28 8.04 1qc5B1 THR 497 HA 0.07 0.31 0.39 -0.75 4.39 4.41 1qc5B1 THR 497 HB -0.00 -0.08 0.07 -0.04 4.32 4.27 1qc5B1 THR 497 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.15 1qc5B1 GLU 498 H 0.02 0.01 -0.19 -0.55 8.60 7.89 1qc5B1 GLU 498 HA -0.01 0.05 0.36 -0.75 4.29 3.94 1qc5B1 GLU 498 HB2 -0.01 -0.02 0.01 -0.04 2.09 2.03 1qc5B1 GLU 498 HB3 -0.03 0.06 -0.00 -0.04 1.99 1.97 1qc5B1 GLU 498 HG2 0.00 -0.10 0.05 -0.04 2.34 2.26 1qc5B1 GLU 498 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 1qc5B1 LYS 499 H -0.00 0.21 -0.37 -0.55 8.42 7.71 1qc5B1 LYS 499 HA -0.11 0.10 0.65 -0.75 4.32 4.20 1qc5B1 LYS 499 HB2 -0.08 -0.10 0.04 -0.04 1.87 1.68 1qc5B1 LYS 499 HB3 -0.16 0.14 0.08 -0.04 1.79 1.81 1qc5B1 LYS 499 HG2 -0.56 0.05 -0.35 -0.04 1.46 0.56 1qc5B1 LYS 499 HG3 -0.09 -0.03 0.01 -0.04 1.46 1.31 1qc5B1 LYS 499 HD2 -0.07 -0.08 0.00 -0.04 1.69 1.50 1qc5B1 LYS 499 HD3 -0.24 0.02 -0.05 -0.04 1.68 1.37 1qc5B1 LYS 499 HE2 -0.20 0.02 -0.07 -0.04 2.99 2.71 1qc5B1 LYS 499 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 1qc5B1 HIS 500 H 0.09 0.27 0.01 -0.55 8.41 8.24 1qc5B1 HIS 500 HA 0.18 0.17 0.82 -0.75 4.63 5.06 1qc5B1 HIS 500 HB2 -0.09 0.18 0.12 -0.04 3.26 3.43 1qc5B1 HIS 500 HB3 -0.26 0.10 0.37 -0.04 3.20 3.36 1qc5B1 HIS 500 HD2 -1.45 -0.04 -0.19 -0.04 6.97 5.24 1qc5B1 HIS 500 HE1 -0.09 0.03 -0.23 -0.04 7.75 7.41 1qc5B1 PHE 501 H 0.10 0.62 0.06 -0.55 8.34 8.56 1qc5B1 PHE 501 HA 0.14 0.25 1.11 -0.75 4.62 5.37 1qc5B1 PHE 501 HB2 -0.00 -0.01 0.07 -0.04 3.15 3.17 1qc5B1 PHE 501 HB3 -0.06 0.08 0.09 -0.04 3.06 3.13 1qc5B1 PHE 501 HD2 -0.02 0.06 -0.17 -0.04 7.28 7.10 1qc5B1 PHE 501 HE2 -0.09 -0.09 -0.18 -0.04 7.38 6.97 1qc5B1 PHE 501 HZ -0.16 -0.12 -0.10 -0.04 7.32 6.90 1qc5B1 PHE 502 H -0.39 0.56 0.37 -0.55 8.34 8.33 1qc5B1 PHE 502 HA -0.42 0.20 0.92 -0.75 4.62 4.57 1qc5B1 PHE 502 HB2 -0.21 -0.05 0.10 -0.04 3.15 2.95 1qc5B1 PHE 502 HB3 -0.21 -0.07 -0.10 -0.04 3.06 2.64 1qc5B1 PHE 502 HD2 -0.01 0.01 -0.18 -0.04 7.28 7.06 1qc5B1 PHE 502 HE2 0.12 0.00 -0.12 -0.04 7.38 7.35 1qc5B1 PHE 502 HZ -0.01 0.06 -0.17 -0.04 7.32 7.16 1qc5B1 ASN 503 H -0.32 0.26 0.09 -0.55 8.53 8.01 1qc5B1 ASN 503 HA -0.25 0.12 0.82 -0.75 4.76 4.69 1qc5B1 ASN 503 HB2 -0.04 0.02 -0.00 -0.04 2.88 2.81 1qc5B1 ASN 503 HB3 -0.08 0.02 0.16 -0.04 2.79 2.85 1qc5B1 ASN 503 HD21 0.06 -0.05 -0.07 -0.04 7.03 6.93 1qc5B1 ASN 503 HD22 0.12 0.02 -0.05 -0.04 7.74 7.79 1qc5B1 VAL 504 H -0.08 0.78 0.26 -0.55 8.24 8.65 1qc5B1 VAL 504 HA -0.03 0.18 0.86 -0.75 4.13 4.38 1qc5B1 VAL 504 HB -0.07 -0.05 -0.03 -0.04 2.12 1.93 1qc5B1 VAL 504 HG13 -0.06 -0.02 -0.27 -0.04 0.97 0.58 1qc5B1 VAL 504 HG23 -0.10 0.04 -0.25 -0.04 0.95 0.59 1qc5B1 SER 505 H -0.00 0.23 0.11 -0.55 8.46 8.25 1qc5B1 SER 505 HA 0.03 0.07 0.35 -0.75 4.49 4.19 1qc5B1 SER 505 HB2 0.03 0.04 -0.00 -0.04 3.95 3.97 1qc5B1 SER 505 HB3 0.02 0.08 0.09 -0.04 3.93 4.08 1qc5B1 ASP 506 H 0.00 0.20 -0.04 -0.55 8.40 8.01 1qc5B1 ASP 506 HA 0.03 0.02 0.59 -0.75 4.63 4.52 1qc5B1 ASP 506 HB2 0.03 -0.03 0.15 -0.04 2.71 2.82 1qc5B1 ASP 506 HB3 0.04 0.22 -0.10 -0.04 2.70 2.82 1qc5B1 GLU 507 H 0.02 0.23 0.17 -0.55 8.60 8.48 1qc5B1 GLU 507 HA -0.05 0.07 0.31 -0.75 4.29 3.87 1qc5B1 GLU 507 HB2 0.01 0.12 0.16 -0.04 2.09 2.34 1qc5B1 GLU 507 HB3 -0.04 0.05 -0.10 -0.04 1.99 1.86 1qc5B1 GLU 507 HG2 0.05 -0.03 -0.13 -0.04 2.34 2.19 1qc5B1 GLU 507 HG3 0.01 -0.03 0.02 -0.04 2.34 2.29 1qc5B1 ILE 508 H -0.01 0.12 -0.15 -0.55 8.25 7.66 1qc5B1 ILE 508 HA -0.03 0.11 0.43 -0.75 4.18 3.94 1qc5B1 ILE 508 HB -0.00 -0.04 0.09 -0.04 1.89 1.89 1qc5B1 ILE 508 HG12 -0.01 0.05 0.04 -0.04 1.49 1.52 1qc5B1 ILE 508 HG13 -0.02 0.04 0.08 -0.04 1.21 1.27 1qc5B1 ILE 508 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.75 1qc5B1 ILE 508 HD13 -0.04 0.00 0.01 -0.04 0.88 0.81 1qc5B1 ALA 509 H -0.02 0.45 -0.47 -0.55 8.40 7.81 1qc5B1 ALA 509 HA -0.02 0.22 0.78 -0.75 4.34 4.57 1qc5B1 ALA 509 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1qc5B1 LEU 510 H -0.07 0.45 -0.19 -0.55 8.37 8.01 1qc5B1 LEU 510 HA -0.15 0.03 0.32 -0.75 4.35 3.79 1qc5B1 LEU 510 HB2 -0.18 -0.02 0.11 -0.04 1.64 1.51 1qc5B1 LEU 510 HB3 -0.13 0.09 0.07 -0.04 1.64 1.63 1qc5B1 LEU 510 HG -0.81 0.01 -0.13 -0.04 1.64 0.68 1qc5B1 LEU 510 HD13 -0.51 -0.02 -0.07 -0.04 0.93 0.29 1qc5B1 LEU 510 HD23 -0.46 0.03 -0.08 -0.04 0.89 0.34 1qc5B1 VAL 511 H -0.01 0.18 -0.26 -0.55 8.24 7.60 1qc5B1 VAL 511 HA 0.11 0.07 0.33 -0.75 4.13 3.89 1qc5B1 VAL 511 HB -0.01 0.05 0.00 -0.04 2.12 2.13 1qc5B1 VAL 511 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 1qc5B1 VAL 511 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 1qc5B1 THR 512 H -0.01 0.34 -0.53 -0.55 8.28 7.54 1qc5B1 THR 512 HA -0.00 0.08 0.41 -0.75 4.39 4.13 1qc5B1 THR 512 HB 0.00 -0.02 0.12 -0.04 4.32 4.39 1qc5B1 THR 512 HG23 -0.00 -0.02 0.05 -0.04 1.22 1.20 1qc5B1 ILE 513 H 0.00 0.44 -0.29 -0.55 8.25 7.86 1qc5B1 ILE 513 HA 0.02 0.18 0.84 -0.75 4.18 4.47 1qc5B1 ILE 513 HB -0.26 0.00 0.05 -0.04 1.89 1.65 1qc5B1 ILE 513 HG12 -0.05 0.39 0.09 -0.04 1.49 1.87 1qc5B1 ILE 513 HG13 -0.03 -0.00 -0.37 -0.04 1.21 0.76 1qc5B1 ILE 513 HG23 0.03 0.00 -0.10 -0.04 0.93 0.83 1qc5B1 ILE 513 HD13 -0.43 -0.02 -0.11 -0.04 0.88 0.28 1qc5B1 VAL 514 H 0.01 0.31 -0.25 -0.55 8.24 7.77 1qc5B1 VAL 514 HA -0.12 0.04 0.27 -0.75 4.13 3.57 1qc5B1 VAL 514 HB -0.05 0.05 0.07 -0.04 2.12 2.14 1qc5B1 VAL 514 HG13 -0.15 0.00 -0.37 -0.04 0.97 0.41 1qc5B1 VAL 514 HG23 -0.09 -0.01 0.03 -0.04 0.95 0.84 1qc5B1 LYS 515 H -0.04 0.15 -0.22 -0.55 8.42 7.76 1qc5B1 LYS 515 HA -0.05 0.11 0.36 -0.75 4.32 3.99 1qc5B1 LYS 515 HB2 -0.02 0.02 0.07 -0.04 1.87 1.89 1qc5B1 LYS 515 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 1qc5B1 LYS 515 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1qc5B1 LYS 515 HG3 -0.01 0.03 -0.28 -0.04 1.46 1.16 1qc5B1 LYS 515 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 1qc5B1 LYS 515 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.61 1qc5B1 LYS 515 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1qc5B1 LYS 515 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1qc5B1 THR 516 H 0.01 0.10 -0.19 -0.55 8.28 7.65 1qc5B1 THR 516 HA 0.04 0.04 0.34 -0.75 4.39 4.06 1qc5B1 THR 516 HB 0.19 0.05 0.09 -0.04 4.32 4.61 1qc5B1 THR 516 HG23 0.18 0.01 -0.08 -0.04 1.22 1.29 1qc5B1 LEU 517 H -0.10 0.69 -0.10 -0.55 8.37 8.31 1qc5B1 LEU 517 HA -0.05 0.08 0.40 -0.75 4.35 4.02 1qc5B1 LEU 517 HB2 -0.68 -0.05 -0.01 -0.04 1.64 0.86 1qc5B1 LEU 517 HB3 -0.26 0.04 0.04 -0.04 1.64 1.42 1qc5B1 LEU 517 HG -0.33 0.03 -0.35 -0.04 1.64 0.94 1qc5B1 LEU 517 HD13 -0.64 -0.00 -0.05 -0.04 0.93 0.20 1qc5B1 LEU 517 HD23 -0.18 -0.03 -0.15 -0.04 0.89 0.49 1qc5B1 GLY 518 H -0.13 0.65 -0.13 -0.55 8.43 8.27 1qc5B1 GLY 518 HA2 -0.14 -0.02 0.33 -0.51 4.01 3.67 1qc5B1 GLY 518 HA3 -0.10 0.08 0.30 -0.51 4.01 3.78 1qc5B1 GLU 519 H -0.04 0.34 -0.34 -0.55 8.60 8.01 1qc5B1 GLU 519 HA -0.02 0.04 0.48 -0.75 4.29 4.04 1qc5B1 GLU 519 HB2 0.01 0.10 0.07 -0.04 2.09 2.22 1qc5B1 GLU 519 HB3 0.00 -0.07 0.04 -0.04 1.99 1.92 1qc5B1 GLU 519 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1qc5B1 GLU 519 HG3 -0.01 0.55 0.07 -0.04 2.34 2.91 1qc5B1 ARG 520 H -0.02 0.37 -0.21 -0.55 8.46 8.04 1qc5B1 ARG 520 HA 0.06 0.07 0.59 -0.75 4.34 4.30 1qc5B1 ARG 520 HB2 0.05 0.08 0.09 -0.04 1.90 2.08 1qc5B1 ARG 520 HB3 0.24 -0.04 0.05 -0.04 1.80 2.00 1qc5B1 ARG 520 HG2 0.06 -0.09 0.01 -0.04 1.67 1.61 1qc5B1 ARG 520 HG3 0.07 0.07 0.04 -0.04 1.67 1.81 1qc5B1 ARG 520 HD2 0.30 -0.01 -0.02 -0.04 3.22 3.45 1qc5B1 ARG 520 HD3 0.12 0.11 0.09 -0.04 3.22 3.50 1qc5B1 ILE 521 H -0.10 0.29 -0.37 -0.55 8.25 7.52 1qc5B1 ILE 521 HA 0.15 0.09 0.29 -0.75 4.18 3.95 1qc5B1 ILE 521 HB -0.08 0.10 0.01 -0.04 1.89 1.88 1qc5B1 ILE 521 HG12 -0.62 -0.05 -0.13 -0.04 1.49 0.64 1qc5B1 ILE 521 HG13 -0.44 0.38 -0.02 -0.04 1.21 1.10 1qc5B1 ILE 521 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.85 1qc5B1 ILE 521 HD13 -0.23 -0.05 -0.16 -0.04 0.88 0.40