============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 9 1.000 62.292 14.814 74.800 -99.200 -91.000 TYR 13 0.840 46.049 15.055 79.853 -99.200 -91.000 PHE 50 1.000 61.332 9.197 84.011 -99.200 -91.000 HIS 68 0.900 50.006 5.445 81.283 -99.200 -91.000 TYR 75 0.840 50.913 4.482 66.096 -99.200 -91.000 TYR 90 0.840 41.885 -7.645 72.080 -99.200 -91.000 HIS 94 0.900 46.666 8.402 78.531 -99.200 -91.000 PHE 96 1.000 50.730 13.353 76.919 -99.200 -91.000 PHE 112 1.000 57.050 1.874 71.635 -99.200 -91.000 TYR 116 0.840 60.428 -7.352 69.090 -99.200 -91.000 PHE 119 1.000 58.939 -10.736 75.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aqcA1 GLU 324 HA -0.02 -0.14 0.24 -0.75 4.29 3.61 1aqcA1 GLU 324 HB2 -0.06 -0.07 0.11 -0.04 2.09 2.03 1aqcA1 GLU 324 HB3 -0.05 0.26 0.05 -0.04 1.99 2.20 1aqcA1 GLU 324 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.28 1aqcA1 GLU 324 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 1aqcA1 ASP 325 H -0.03 -0.03 0.11 -0.55 8.40 7.90 1aqcA1 ASP 325 HA -0.04 0.29 0.86 -0.75 4.63 4.99 1aqcA1 ASP 325 HB2 -0.02 -0.12 0.22 -0.04 2.71 2.75 1aqcA1 ASP 325 HB3 -0.02 0.13 0.06 -0.04 2.70 2.83 1aqcA1 LEU 326 H -0.03 0.19 0.14 -0.55 8.37 8.12 1aqcA1 LEU 326 HA -0.08 0.20 0.44 -0.75 4.35 4.15 1aqcA1 LEU 326 HB2 -0.03 0.03 0.07 -0.04 1.64 1.67 1aqcA1 LEU 326 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.59 1aqcA1 LEU 326 HG -0.03 -0.10 -0.04 -0.04 1.64 1.43 1aqcA1 LEU 326 HD13 -0.06 0.06 -0.05 -0.04 0.93 0.84 1aqcA1 LEU 326 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.73 1aqcA1 ILE 327 H -0.03 0.00 -0.20 -0.55 8.25 7.47 1aqcA1 ILE 327 HA -0.00 0.06 0.57 -0.75 4.18 4.06 1aqcA1 ILE 327 HB -0.00 -0.06 0.04 -0.04 1.89 1.83 1aqcA1 ILE 327 HG12 -0.01 -0.11 0.05 -0.04 1.49 1.38 1aqcA1 ILE 327 HG13 0.00 0.06 0.02 -0.04 1.21 1.25 1aqcA1 ILE 327 HG23 0.01 0.03 -0.10 -0.04 0.93 0.83 1aqcA1 ILE 327 HD13 0.01 0.02 -0.05 -0.04 0.88 0.82 1aqcA1 ASP 328 H -0.03 -0.05 -0.16 -0.55 8.40 7.61 1aqcA1 ASP 328 HA 0.03 0.08 0.48 -0.75 4.63 4.46 1aqcA1 ASP 328 HB2 -0.03 0.09 0.14 -0.04 2.71 2.86 1aqcA1 ASP 328 HB3 0.02 0.08 0.02 -0.04 2.70 2.78 1aqcA1 GLY 329 H -0.12 0.29 -0.12 -0.55 8.43 7.94 1aqcA1 GLY 329 HA2 -0.41 0.21 0.36 -0.51 4.01 3.66 1aqcA1 GLY 329 HA3 -0.79 0.14 0.70 -0.51 4.01 3.55 1aqcA1 ILE 330 H -0.37 0.60 0.36 -0.55 8.25 8.29 1aqcA1 ILE 330 HA -0.19 0.17 0.83 -0.75 4.18 4.23 1aqcA1 ILE 330 HB -0.25 -0.00 0.03 -0.04 1.89 1.63 1aqcA1 ILE 330 HG12 -0.13 0.10 0.09 -0.04 1.49 1.51 1aqcA1 ILE 330 HG13 -0.02 -0.02 -0.06 -0.04 1.21 1.06 1aqcA1 ILE 330 HG23 -0.12 0.04 -0.37 -0.04 0.93 0.45 1aqcA1 ILE 330 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.71 1aqcA1 ILE 331 H -0.23 0.16 0.15 -0.55 8.25 7.78 1aqcA1 ILE 331 HA -0.05 0.52 1.26 -0.75 4.18 5.15 1aqcA1 ILE 331 HB 0.03 -0.03 -0.10 -0.04 1.89 1.75 1aqcA1 ILE 331 HG12 0.01 0.03 -0.08 -0.04 1.49 1.40 1aqcA1 ILE 331 HG13 -0.10 -0.04 0.08 -0.04 1.21 1.11 1aqcA1 ILE 331 HG23 0.17 0.00 -0.30 -0.04 0.93 0.76 1aqcA1 ILE 331 HD13 -0.04 -0.01 -0.21 -0.04 0.88 0.57 1aqcA1 PHE 332 H 0.13 0.58 0.35 -0.55 8.34 8.85 1aqcA1 PHE 332 HA -0.03 0.13 0.90 -0.75 4.62 4.87 1aqcA1 PHE 332 HB2 -0.06 0.01 0.03 -0.04 3.15 3.08 1aqcA1 PHE 332 HB3 -0.04 0.02 -0.02 -0.04 3.06 2.99 1aqcA1 PHE 332 HD2 -0.06 0.02 -0.08 -0.04 7.28 7.11 1aqcA1 PHE 332 HE2 -0.06 -0.01 -0.11 -0.04 7.38 7.16 1aqcA1 PHE 332 HZ -0.06 0.00 -0.13 -0.04 7.32 7.09 1aqcA1 ALA 333 H 0.12 0.10 0.21 -0.55 8.40 8.27 1aqcA1 ALA 333 HA 0.06 0.24 0.75 -0.75 4.34 4.64 1aqcA1 ALA 333 HB3 0.05 -0.01 0.14 -0.04 1.41 1.55 1aqcA1 ALA 334 H 0.07 0.75 0.49 -0.55 8.40 9.17 1aqcA1 ALA 334 HA 0.08 0.10 0.74 -0.75 4.34 4.51 1aqcA1 ALA 334 HB3 0.05 -0.00 -0.16 -0.04 1.41 1.26 1aqcA1 ASN 335 H 0.15 0.59 0.37 -0.55 8.53 9.10 1aqcA1 ASN 335 HA 0.15 0.13 0.98 -0.75 4.76 5.26 1aqcA1 ASN 335 HB2 0.08 -0.07 0.13 -0.04 2.88 2.98 1aqcA1 ASN 335 HB3 0.08 0.23 -0.03 -0.04 2.79 3.03 1aqcA1 ASN 335 HD21 0.05 -0.05 -0.06 -0.04 7.03 6.93 1aqcA1 ASN 335 HD22 0.06 -0.01 -0.04 -0.04 7.74 7.70 1aqcA1 TYR 336 H 0.30 0.31 0.12 -0.55 8.29 8.46 1aqcA1 TYR 336 HA 0.04 0.06 0.68 -0.75 4.56 4.59 1aqcA1 TYR 336 HB2 0.22 -0.05 0.07 -0.04 3.06 3.26 1aqcA1 TYR 336 HB3 0.07 0.14 0.14 -0.04 2.98 3.29 1aqcA1 TYR 336 HD2 -0.27 0.03 -0.02 -0.04 7.15 6.85 1aqcA1 TYR 336 HE2 -0.06 0.01 -0.07 -0.04 6.85 6.69 1aqcA1 LEU 337 H -0.50 0.62 0.44 -0.55 8.37 8.38 1aqcA1 LEU 337 HA -0.21 0.19 0.91 -0.75 4.35 4.49 1aqcA1 LEU 337 HB2 -0.22 0.04 -0.05 -0.04 1.64 1.37 1aqcA1 LEU 337 HB3 -0.15 -0.01 -0.02 -0.04 1.64 1.41 1aqcA1 LEU 337 HG -0.05 0.03 -0.35 -0.04 1.64 1.23 1aqcA1 LEU 337 HD13 -0.04 -0.02 -0.21 -0.04 0.93 0.61 1aqcA1 LEU 337 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.71 1aqcA1 GLY 338 H -1.11 0.20 0.34 -0.55 8.43 7.31 1aqcA1 GLY 338 HA2 -0.65 0.00 0.31 -0.51 4.01 3.17 1aqcA1 GLY 338 HA3 -0.31 0.22 0.70 -0.51 4.01 4.12 1aqcA1 SER 339 H -0.03 0.24 0.24 -0.55 8.46 8.36 1aqcA1 SER 339 HA -0.05 0.24 1.09 -0.75 4.49 5.02 1aqcA1 SER 339 HB2 0.12 -0.06 -0.00 -0.04 3.95 3.96 1aqcA1 SER 339 HB3 0.00 0.19 0.07 -0.04 3.93 4.15 1aqcA1 THR 340 H -0.08 0.64 0.39 -0.55 8.28 8.69 1aqcA1 THR 340 HA -0.02 0.11 0.67 -0.75 4.39 4.39 1aqcA1 THR 340 HB -0.03 -0.07 0.21 -0.04 4.32 4.40 1aqcA1 THR 340 HG23 -0.04 0.00 -0.20 -0.04 1.22 0.93 1aqcA1 GLN 341 H -0.03 0.20 0.22 -0.55 8.47 8.32 1aqcA1 GLN 341 HA -0.04 0.24 0.77 -0.75 4.36 4.57 1aqcA1 GLN 341 HB2 -0.01 -0.01 0.17 -0.04 2.15 2.26 1aqcA1 GLN 341 HB3 -0.02 0.08 -0.10 -0.04 2.02 1.94 1aqcA1 GLN 341 HG2 -0.01 -0.06 -0.03 -0.04 2.40 2.27 1aqcA1 GLN 341 HG3 -0.01 -0.00 -0.18 -0.04 2.39 2.16 1aqcA1 GLN 341 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.88 1aqcA1 GLN 341 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1aqcA1 LEU 342 H -0.01 0.35 0.27 -0.55 8.37 8.43 1aqcA1 LEU 342 HA -0.02 0.00 0.45 -0.75 4.35 4.04 1aqcA1 LEU 342 HB2 -0.02 0.02 0.10 -0.04 1.64 1.69 1aqcA1 LEU 342 HB3 -0.02 0.14 -0.09 -0.04 1.64 1.63 1aqcA1 LEU 342 HG -0.02 0.06 -0.34 -0.04 1.64 1.30 1aqcA1 LEU 342 HD13 -0.03 0.01 -0.19 -0.04 0.93 0.68 1aqcA1 LEU 342 HD23 -0.03 -0.02 -0.32 -0.04 0.89 0.48 1aqcA1 LEU 343 H -0.02 0.15 0.20 -0.55 8.37 8.15 1aqcA1 LEU 343 HA 0.00 0.57 0.93 -0.75 4.35 5.10 1aqcA1 LEU 343 HB2 -0.02 -0.11 0.12 -0.04 1.64 1.58 1aqcA1 LEU 343 HB3 -0.03 0.07 0.01 -0.04 1.64 1.65 1aqcA1 LEU 343 HG -0.00 -0.10 -0.19 -0.04 1.64 1.31 1aqcA1 LEU 343 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.80 1aqcA1 LEU 343 HD23 0.01 0.05 -0.29 -0.04 0.89 0.62 1aqcA1 SER 344 H -0.01 0.79 0.31 -0.55 8.46 9.00 1aqcA1 SER 344 HA -0.05 -0.02 0.65 -0.75 4.49 4.32 1aqcA1 SER 344 HB2 -0.03 -0.03 -0.19 -0.04 3.95 3.66 1aqcA1 SER 344 HB3 -0.00 0.10 -0.10 -0.04 3.93 3.88 1aqcA1 ASP 345 H -0.06 -0.00 0.05 -0.55 8.40 7.84 1aqcA1 ASP 345 HA -0.16 0.09 0.43 -0.75 4.63 4.24 1aqcA1 ASP 345 HB2 -0.05 -0.02 -0.10 -0.04 2.71 2.50 1aqcA1 ASP 345 HB3 -0.06 -0.07 0.03 -0.04 2.70 2.55 1aqcA1 LYS 346 H -0.05 0.03 0.08 -0.55 8.42 7.92 1aqcA1 LYS 346 HA 0.23 0.17 0.38 -0.75 4.32 4.35 1aqcA1 LYS 346 HB2 0.35 0.01 0.12 -0.04 1.87 2.31 1aqcA1 LYS 346 HB3 0.08 -0.12 0.16 -0.04 1.79 1.87 1aqcA1 LYS 346 HG2 0.05 -0.03 -0.14 -0.04 1.46 1.30 1aqcA1 LYS 346 HG3 0.08 0.08 -0.12 -0.04 1.46 1.46 1aqcA1 LYS 346 HD2 0.11 -0.05 0.01 -0.04 1.69 1.72 1aqcA1 LYS 346 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 1aqcA1 LYS 346 HE2 0.16 -0.02 0.02 -0.04 2.99 3.11 1aqcA1 LYS 346 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1aqcA1 THR 347 H 0.01 0.02 -0.12 -0.55 8.28 7.64 1aqcA1 THR 347 HA -0.02 0.32 0.83 -0.75 4.39 4.77 1aqcA1 PRO 348 HA -0.04 0.01 0.52 -0.51 4.44 4.42 1aqcA1 PRO 348 HB2 -0.09 0.10 -0.11 -0.04 2.28 2.13 1aqcA1 PRO 348 HB3 -0.06 -0.07 0.04 -0.04 2.02 1.88 1aqcA1 PRO 348 HG2 -0.07 0.12 -0.11 -0.04 2.03 1.92 1aqcA1 PRO 348 HG3 -0.05 -0.13 -0.20 -0.04 2.03 1.61 1aqcA1 PRO 348 HD2 -0.06 0.11 0.00 -0.04 3.68 3.69 1aqcA1 PRO 348 HD3 -0.02 0.49 -0.58 -0.04 3.65 3.50 1aqcA1 SER 349 H -0.04 0.06 0.14 -0.55 8.46 8.07 1aqcA1 SER 349 HA -0.03 0.18 0.59 -0.75 4.49 4.48 1aqcA1 SER 349 HB2 -0.02 -0.02 0.15 -0.04 3.95 4.02 1aqcA1 SER 349 HB3 -0.02 0.09 0.13 -0.04 3.93 4.09 1aqcA1 LYS 350 H -0.01 0.16 0.15 -0.55 8.42 8.17 1aqcA1 LYS 350 HA -0.05 0.17 0.36 -0.75 4.32 4.05 1aqcA1 LYS 350 HB2 0.07 0.07 0.09 -0.04 1.87 2.05 1aqcA1 LYS 350 HB3 0.03 0.04 0.16 -0.04 1.79 1.97 1aqcA1 LYS 350 HG2 0.01 -0.05 0.08 -0.04 1.46 1.46 1aqcA1 LYS 350 HG3 0.01 0.05 -0.18 -0.04 1.46 1.30 1aqcA1 LYS 350 HD2 0.05 0.04 -0.02 -0.04 1.69 1.72 1aqcA1 LYS 350 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 1aqcA1 LYS 350 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1aqcA1 LYS 350 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1aqcA1 ASN 351 H -0.02 0.04 -0.15 -0.55 8.53 7.85 1aqcA1 ASN 351 HA -0.01 0.12 0.38 -0.75 4.76 4.49 1aqcA1 ASN 351 HB2 -0.02 -0.04 0.01 -0.04 2.88 2.79 1aqcA1 ASN 351 HB3 -0.01 0.06 -0.00 -0.04 2.79 2.79 1aqcA1 ASN 351 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 1aqcA1 ASN 351 HD22 -0.01 -0.06 0.05 -0.04 7.74 7.68 1aqcA1 VAL 352 H -0.05 0.01 -0.30 -0.55 8.24 7.35 1aqcA1 VAL 352 HA -0.05 0.09 0.51 -0.75 4.13 3.93 1aqcA1 VAL 352 HB -0.07 0.03 0.08 -0.04 2.12 2.13 1aqcA1 VAL 352 HG13 -0.06 0.02 -0.01 -0.04 0.97 0.88 1aqcA1 VAL 352 HG23 -0.04 -0.03 0.02 -0.04 0.95 0.86 1aqcA1 ARG 353 H -0.14 0.31 -0.36 -0.55 8.46 7.72 1aqcA1 ARG 353 HA -0.27 0.09 0.10 -0.75 4.34 3.52 1aqcA1 ARG 353 HB2 -0.28 0.07 -0.12 -0.04 1.90 1.53 1aqcA1 ARG 353 HB3 -0.49 0.05 0.08 -0.04 1.80 1.39 1aqcA1 ARG 353 HG2 -2.27 -0.05 -0.03 -0.04 1.67 -0.72 1aqcA1 ARG 353 HG3 -0.81 -0.02 -0.05 -0.04 1.67 0.75 1aqcA1 ARG 353 HD2 -0.22 0.01 -0.15 -0.04 3.22 2.82 1aqcA1 ARG 353 HD3 -0.21 0.02 -0.11 -0.04 3.22 2.88 1aqcA1 GLN 356 HA -0.04 -0.05 0.27 -0.75 4.36 3.79 1aqcA1 GLN 356 HB2 -0.11 0.10 -0.80 -0.04 2.15 1.30 1aqcA1 GLN 356 HB3 -0.05 0.01 -0.23 -0.04 2.02 1.70 1aqcA1 GLN 356 HG2 -0.06 -0.07 -0.06 -0.04 2.40 2.16 1aqcA1 GLN 356 HG3 -0.10 0.47 -0.10 -0.04 2.39 2.61 1aqcA1 GLN 356 HE21 -0.07 0.01 -0.10 -0.04 6.97 6.77 1aqcA1 GLN 356 HE22 -0.06 -0.02 -0.07 -0.04 7.69 7.50 1aqcA1 ALA 357 H -0.01 0.52 0.62 -0.55 8.40 8.98 1aqcA1 ALA 357 HA 0.06 0.07 0.41 -0.75 4.34 4.12 1aqcA1 ALA 357 HB3 0.16 0.01 0.02 -0.04 1.41 1.56 1aqcA1 GLN 358 H 0.02 0.23 -0.19 -0.55 8.47 7.98 1aqcA1 GLN 358 HA 0.01 0.01 0.22 -0.75 4.36 3.85 1aqcA1 GLN 358 HB2 -0.00 0.09 -0.08 -0.04 2.15 2.11 1aqcA1 GLN 358 HB3 0.00 -0.01 -0.04 -0.04 2.02 1.94 1aqcA1 GLN 358 HG2 0.02 -0.03 -0.03 -0.04 2.40 2.31 1aqcA1 GLN 358 HG3 0.02 0.00 -0.04 -0.04 2.39 2.34 1aqcA1 GLN 358 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1aqcA1 GLN 358 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.60 1aqcA1 GLU 359 H -0.01 0.20 -0.78 -0.55 8.60 7.47 1aqcA1 GLU 359 HA -0.01 0.02 0.50 -0.75 4.29 4.05 1aqcA1 GLU 359 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 1aqcA1 GLU 359 HB3 -0.02 0.26 0.14 -0.04 1.99 2.34 1aqcA1 GLU 359 HG2 -0.02 0.02 -0.10 -0.04 2.34 2.20 1aqcA1 GLU 359 HG3 -0.02 -0.07 0.05 -0.04 2.34 2.26 1aqcA1 ALA 360 H -0.01 0.63 0.04 -0.55 8.40 8.52 1aqcA1 ALA 360 HA -0.03 -0.00 0.30 -0.75 4.34 3.86 1aqcA1 ALA 360 HB3 -0.02 0.04 0.04 -0.04 1.41 1.42 1aqcA1 VAL 361 H -0.01 0.51 -0.28 -0.55 8.24 7.92 1aqcA1 VAL 361 HA -0.03 0.02 0.28 -0.75 4.13 3.65 1aqcA1 VAL 361 HB -0.00 0.13 -0.02 -0.04 2.12 2.18 1aqcA1 VAL 361 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 1aqcA1 VAL 361 HG23 0.01 0.05 -0.12 -0.04 0.95 0.84 1aqcA1 SER 362 H -0.01 0.37 -0.41 -0.55 8.46 7.86 1aqcA1 SER 362 HA -0.01 -0.04 0.45 -0.75 4.49 4.13 1aqcA1 SER 362 HB2 -0.01 0.20 0.26 -0.04 3.95 4.35 1aqcA1 SER 362 HB3 -0.01 -0.08 -0.01 -0.04 3.93 3.78 1aqcA1 ARG 363 H -0.02 0.57 -0.00 -0.55 8.46 8.45 1aqcA1 ARG 363 HA -0.02 -0.01 0.41 -0.75 4.34 3.97 1aqcA1 ARG 363 HB2 -0.03 0.08 0.12 -0.04 1.90 2.03 1aqcA1 ARG 363 HB3 -0.03 -0.02 0.05 -0.04 1.80 1.76 1aqcA1 ARG 363 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.59 1aqcA1 ARG 363 HG3 -0.02 0.10 0.04 -0.04 1.67 1.75 1aqcA1 ARG 363 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.16 1aqcA1 ARG 363 HD3 -0.02 -0.02 0.04 -0.04 3.22 3.17 1aqcA1 ILE 364 H -0.04 0.47 -0.32 -0.55 8.25 7.81 1aqcA1 ILE 364 HA -0.06 0.02 0.21 -0.75 4.18 3.60 1aqcA1 ILE 364 HB -0.06 0.01 0.08 -0.04 1.89 1.88 1aqcA1 ILE 364 HG12 -0.07 0.24 -0.11 -0.04 1.49 1.51 1aqcA1 ILE 364 HG13 -0.11 -0.10 -0.21 -0.04 1.21 0.75 1aqcA1 ILE 364 HG23 -0.09 -0.01 -0.25 -0.04 0.93 0.53 1aqcA1 ILE 364 HD13 -0.12 -0.00 -0.35 -0.04 0.88 0.37 1aqcA1 LYS 365 H -0.03 0.54 -0.14 -0.55 8.42 8.23 1aqcA1 LYS 365 HA -0.03 -0.03 0.20 -0.75 4.32 3.71 1aqcA1 LYS 365 HB2 -0.02 0.16 0.18 -0.04 1.87 2.15 1aqcA1 LYS 365 HB3 -0.02 -0.10 0.12 -0.04 1.79 1.75 1aqcA1 LYS 365 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.35 1aqcA1 LYS 365 HG3 -0.02 0.07 0.04 -0.04 1.46 1.51 1aqcA1 LYS 365 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.60 1aqcA1 LYS 365 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 1aqcA1 LYS 365 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 1aqcA1 LYS 365 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1aqcA1 ALA 367 HA -0.02 -0.18 0.41 -0.75 4.34 3.80 1aqcA1 ALA 367 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 1aqcA1 GLN 368 H -0.03 0.52 -1.18 -0.55 8.47 7.23 1aqcA1 GLN 368 HA -0.02 0.04 0.58 -0.75 4.36 4.21 1aqcA1 GLN 368 HB2 -0.02 0.07 0.07 -0.04 2.15 2.23 1aqcA1 GLN 368 HB3 -0.02 -0.12 0.13 -0.04 2.02 1.96 1aqcA1 GLN 368 HG2 -0.04 -0.03 0.04 -0.04 2.40 2.32 1aqcA1 GLN 368 HG3 -0.05 0.37 -0.08 -0.04 2.39 2.59 1aqcA1 GLN 368 HE21 -0.03 -0.10 -0.07 -0.04 6.97 6.72 1aqcA1 GLN 368 HE22 -0.03 0.03 -0.07 -0.04 7.69 7.58 1aqcA1 LYS 369 H -0.02 0.18 0.08 -0.55 8.42 8.11 1aqcA1 LYS 369 HA -0.01 0.13 0.88 -0.75 4.32 4.57 1aqcA1 LEU 370 H -0.01 0.11 -0.11 -0.55 8.37 7.82 1aqcA1 LEU 370 HA -0.01 0.11 0.47 -0.75 4.35 4.17 1aqcA1 THR 386 HA 0.05 -0.15 0.27 -0.75 4.39 3.81 1aqcA1 THR 386 HB 0.07 0.01 0.06 -0.04 4.32 4.42 1aqcA1 THR 386 HG23 0.04 -0.01 0.04 -0.04 1.22 1.24 1aqcA1 GLU 387 H 0.05 0.02 0.14 -0.55 8.60 8.27 1aqcA1 GLU 387 HA 0.08 0.12 0.62 -0.75 4.29 4.36 1aqcA1 GLU 387 HB2 0.04 -0.08 0.10 -0.04 2.09 2.11 1aqcA1 GLU 387 HB3 0.05 0.03 0.10 -0.04 1.99 2.12 1aqcA1 GLU 387 HG2 0.05 0.03 0.08 -0.04 2.34 2.45 1aqcA1 GLU 387 HG3 0.04 -0.02 0.16 -0.04 2.34 2.49 1aqcA1 VAL 388 H 0.08 0.72 0.55 -0.55 8.24 9.05 1aqcA1 VAL 388 HA 0.04 -0.25 1.04 -0.75 4.13 4.20 1aqcA1 VAL 388 HB 0.04 0.12 0.14 -0.04 2.12 2.39 1aqcA1 VAL 388 HG13 0.09 0.02 -0.12 -0.04 0.97 0.92 1aqcA1 VAL 388 HG23 0.18 -0.02 -0.24 -0.04 0.95 0.82 1aqcA1 ASP 389 H 0.02 0.67 0.28 -0.55 8.40 8.82 1aqcA1 ASP 389 HA 0.04 0.16 0.87 -0.75 4.63 4.95 1aqcA1 ASP 389 HB2 0.02 -0.05 -0.01 -0.04 2.71 2.63 1aqcA1 ASP 389 HB3 0.05 0.03 -0.17 -0.04 2.70 2.56 1aqcA1 LEU 390 H 0.05 0.90 0.35 -0.55 8.37 9.12 1aqcA1 LEU 390 HA -0.04 0.27 0.92 -0.75 4.35 4.75 1aqcA1 LEU 390 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 1aqcA1 LEU 390 HB3 -0.03 -0.02 -0.05 -0.04 1.64 1.50 1aqcA1 LEU 390 HG -0.35 -0.04 -0.19 -0.04 1.64 1.02 1aqcA1 LEU 390 HD13 -0.43 -0.02 -0.17 -0.04 0.93 0.28 1aqcA1 LEU 390 HD23 -0.41 0.06 -0.04 -0.04 0.89 0.46 1aqcA1 PHE 391 H 0.14 0.87 0.35 -0.55 8.34 9.15 1aqcA1 PHE 391 HA -0.01 0.23 0.81 -0.75 4.62 4.90 1aqcA1 PHE 391 HB2 -0.03 -0.02 -0.12 -0.04 3.15 2.93 1aqcA1 PHE 391 HB3 -0.03 -0.13 0.16 -0.04 3.06 3.02 1aqcA1 PHE 391 HD2 -0.02 -0.05 -0.24 -0.04 7.28 6.93 1aqcA1 PHE 391 HE2 -0.02 -0.01 -0.17 -0.04 7.38 7.15 1aqcA1 PHE 391 HZ -0.01 0.17 -0.01 -0.04 7.32 7.43 1aqcA1 ILE 392 H -0.30 0.60 0.33 -0.55 8.25 8.33 1aqcA1 ILE 392 HA -0.06 0.23 1.04 -0.75 4.18 4.64 1aqcA1 ILE 392 HB -0.02 -0.04 0.06 -0.04 1.89 1.84 1aqcA1 ILE 392 HG12 -0.06 0.04 -0.13 -0.04 1.49 1.30 1aqcA1 ILE 392 HG13 -0.00 -0.08 -0.51 -0.04 1.21 0.57 1aqcA1 ILE 392 HG23 -0.08 -0.02 -0.27 -0.04 0.93 0.52 1aqcA1 ILE 392 HD13 0.01 -0.00 -0.11 -0.04 0.88 0.74 1aqcA1 LEU 393 H -0.06 0.48 0.33 -0.55 8.37 8.57 1aqcA1 LEU 393 HA -0.10 0.20 0.62 -0.75 4.35 4.31 1aqcA1 LEU 393 HB2 -0.09 0.15 -0.06 -0.04 1.64 1.60 1aqcA1 LEU 393 HB3 -0.30 0.00 -0.33 -0.04 1.64 0.97 1aqcA1 LEU 393 HG 0.04 -0.69 -0.10 -0.04 1.64 0.85 1aqcA1 LEU 393 HD13 0.09 0.17 -0.18 -0.04 0.93 0.97 1aqcA1 LEU 393 HD23 0.13 0.09 -0.07 -0.04 0.89 1.00 1aqcA1 THR 394 H -0.01 0.35 0.26 -0.55 8.28 8.34 1aqcA1 THR 394 HA 0.04 0.10 0.47 -0.75 4.39 4.25 1aqcA1 THR 394 HB 0.05 0.03 0.14 -0.04 4.32 4.49 1aqcA1 THR 394 HG23 0.02 0.01 0.00 -0.04 1.22 1.21 1aqcA1 GLN 395 H 0.05 0.00 -0.45 -0.55 8.47 7.53 1aqcA1 GLN 395 HA 0.07 0.24 1.08 -0.75 4.36 4.99 1aqcA1 GLN 395 HB2 0.08 0.04 -0.01 -0.04 2.15 2.22 1aqcA1 GLN 395 HB3 0.06 -0.01 0.04 -0.04 2.02 2.07 1aqcA1 GLN 395 HG2 0.05 0.00 -0.04 -0.04 2.40 2.37 1aqcA1 GLN 395 HG3 0.05 0.02 -0.38 -0.04 2.39 2.04 1aqcA1 GLN 395 HE21 0.04 0.05 0.01 -0.04 6.97 7.03 1aqcA1 GLN 395 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.64 1aqcA1 ARG 396 H 0.09 0.20 0.05 -0.55 8.46 8.25 1aqcA1 ARG 396 HA 0.11 -0.03 0.54 -0.75 4.34 4.20 1aqcA1 ARG 396 HB2 0.09 0.16 -0.04 -0.04 1.90 2.07 1aqcA1 ARG 396 HB3 0.08 0.10 -0.14 -0.04 1.80 1.80 1aqcA1 ARG 396 HG2 0.20 -0.10 -0.22 -0.04 1.67 1.51 1aqcA1 ARG 396 HG3 0.12 0.03 -0.37 -0.04 1.67 1.42 1aqcA1 ARG 396 HD2 0.08 -0.04 -0.23 -0.04 3.22 2.99 1aqcA1 ARG 396 HD3 0.07 -0.01 -0.17 -0.04 3.22 3.07 1aqcA1 ILE 397 H 0.13 0.81 0.32 -0.55 8.25 8.96 1aqcA1 ILE 397 HA 0.11 0.28 1.05 -0.75 4.18 4.87 1aqcA1 ILE 397 HB 0.21 -0.01 0.12 -0.04 1.89 2.18 1aqcA1 ILE 397 HG12 0.13 -0.04 -0.13 -0.04 1.49 1.41 1aqcA1 ILE 397 HG13 0.13 0.02 -0.05 -0.04 1.21 1.27 1aqcA1 ILE 397 HG23 0.07 -0.00 -0.10 -0.04 0.93 0.86 1aqcA1 ILE 397 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 1aqcA1 LYS 398 H 0.18 0.69 0.35 -0.55 8.42 9.09 1aqcA1 LYS 398 HA -0.05 0.26 0.92 -0.75 4.32 4.71 1aqcA1 LYS 398 HB2 0.01 -0.06 -0.00 -0.04 1.87 1.77 1aqcA1 LYS 398 HB3 -0.13 0.01 -0.02 -0.04 1.79 1.62 1aqcA1 LYS 398 HG2 -0.10 0.07 -0.04 -0.04 1.46 1.34 1aqcA1 LYS 398 HG3 0.05 -0.06 -0.56 -0.04 1.46 0.85 1aqcA1 LYS 398 HD2 -0.15 -0.01 -0.18 -0.04 1.69 1.31 1aqcA1 LYS 398 HD3 -0.77 -0.02 -0.15 -0.04 1.68 0.70 1aqcA1 LYS 398 HE2 -0.36 -0.02 -0.11 -0.04 2.99 2.46 1aqcA1 LYS 398 HE3 -0.19 0.04 -0.09 -0.04 2.99 2.71 1aqcA1 VAL 399 H -0.08 0.35 0.17 -0.55 8.24 8.13 1aqcA1 VAL 399 HA -0.04 0.30 0.96 -0.75 4.13 4.60 1aqcA1 VAL 399 HB -0.07 0.03 0.08 -0.04 2.12 2.13 1aqcA1 VAL 399 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 1aqcA1 VAL 399 HG23 -0.06 -0.01 -0.22 -0.04 0.95 0.62 1aqcA1 LEU 400 H -0.02 0.54 0.25 -0.55 8.37 8.60 1aqcA1 LEU 400 HA -0.05 0.32 0.76 -0.75 4.35 4.62 1aqcA1 LEU 400 HB2 -0.02 -0.08 -0.13 -0.04 1.64 1.37 1aqcA1 LEU 400 HB3 -0.05 0.04 -0.20 -0.04 1.64 1.39 1aqcA1 LEU 400 HG -0.03 0.02 -0.21 -0.04 1.64 1.39 1aqcA1 LEU 400 HD13 -0.06 0.01 -0.16 -0.04 0.93 0.67 1aqcA1 LEU 400 HD23 -0.16 0.03 -0.30 -0.04 0.89 0.42 1aqcA1 ASN 401 H -0.03 0.43 0.15 -0.55 8.53 8.53 1aqcA1 ASN 401 HA 0.01 0.23 0.73 -0.75 4.76 4.98 1aqcA1 ASN 401 HB2 -0.01 0.16 0.14 -0.04 2.88 3.12 1aqcA1 ASN 401 HB3 -0.01 -0.24 0.22 -0.04 2.79 2.72 1aqcA1 ASN 401 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 1aqcA1 ASN 401 HD22 0.00 0.07 0.03 -0.04 7.74 7.81 1aqcA1 ALA 402 H 0.03 0.42 0.20 -0.55 8.40 8.50 1aqcA1 ALA 402 HA 0.01 0.03 0.09 -0.75 4.34 3.73 1aqcA1 ALA 402 HB3 0.03 0.00 -0.17 -0.04 1.41 1.23 1aqcA1 ASP 403 H 0.01 -0.01 -0.51 -0.55 8.40 7.34 1aqcA1 ASP 403 HA 0.01 0.14 0.60 -0.75 4.63 4.63 1aqcA1 ASP 403 HB2 0.01 -0.10 0.16 -0.04 2.71 2.74 1aqcA1 ASP 403 HB3 0.00 0.05 0.08 -0.04 2.70 2.79 1aqcA1 THR 404 H -0.00 0.04 0.10 -0.55 8.28 7.87 1aqcA1 THR 404 HA -0.01 0.09 0.25 -0.75 4.39 3.97 1aqcA1 THR 404 HB -0.01 0.04 0.09 -0.04 4.32 4.40 1aqcA1 THR 404 HG23 -0.00 0.00 0.08 -0.04 1.22 1.26 1aqcA1 GLN 405 H -0.01 0.59 -0.34 -0.55 8.47 8.16 1aqcA1 GLN 405 HA -0.02 -0.01 0.14 -0.75 4.36 3.71 1aqcA1 GLN 405 HB2 -0.02 0.20 -0.11 -0.04 2.15 2.18 1aqcA1 GLN 405 HB3 -0.03 -0.08 0.15 -0.04 2.02 2.01 1aqcA1 GLN 405 HG2 -0.01 0.22 -0.20 -0.04 2.40 2.37 1aqcA1 GLN 405 HG3 -0.01 -0.07 -0.08 -0.04 2.39 2.18 1aqcA1 GLN 405 HE21 0.00 -0.22 -0.25 -0.04 6.97 6.47 1aqcA1 GLN 405 HE22 -0.00 0.36 -0.25 -0.04 7.69 7.76 1aqcA1 GLU 406 H -0.03 -0.05 -0.24 -0.55 8.60 7.74 1aqcA1 GLU 406 HA -0.04 0.13 0.57 -0.75 4.29 4.19 1aqcA1 GLU 406 HB2 -0.02 -0.00 0.01 -0.04 2.09 2.04 1aqcA1 GLU 406 HB3 -0.03 -0.05 0.07 -0.04 1.99 1.94 1aqcA1 GLU 406 HG2 -0.04 0.18 -0.03 -0.04 2.34 2.42 1aqcA1 GLU 406 HG3 -0.03 -0.01 0.06 -0.04 2.34 2.32 1aqcA1 THR 407 H -0.06 0.13 0.09 -0.55 8.28 7.89 1aqcA1 THR 407 HA -0.09 0.16 0.42 -0.75 4.39 4.13 1aqcA1 THR 407 HB -0.08 -0.03 0.08 -0.04 4.32 4.24 1aqcA1 THR 407 HG23 -0.11 0.01 -0.31 -0.04 1.22 0.77 1aqcA1 ASP 410 HA -0.14 0.07 0.43 -0.75 4.63 4.23 1aqcA1 ASP 410 HB2 -0.13 -0.08 -0.04 -0.04 2.71 2.41 1aqcA1 ASP 410 HB3 -0.13 -0.01 0.09 -0.04 2.70 2.60 1aqcA1 HIS 411 H 0.00 0.73 0.32 -0.55 8.41 8.91 1aqcA1 HIS 411 HA 0.04 0.23 0.92 -0.75 4.63 5.06 1aqcA1 HIS 411 HB2 0.08 -0.12 0.06 -0.04 3.26 3.24 1aqcA1 HIS 411 HB3 0.08 0.05 -0.00 -0.04 3.20 3.28 1aqcA1 HIS 411 HD2 0.06 0.00 0.03 -0.04 6.97 7.01 1aqcA1 HIS 411 HE1 -0.39 -0.08 -0.11 -0.04 7.75 7.12 1aqcA1 PRO 412 HA 0.08 0.19 0.71 -0.51 4.44 4.91 1aqcA1 PRO 412 HB2 0.06 -0.11 0.14 -0.04 2.28 2.33 1aqcA1 PRO 412 HB3 0.05 0.06 0.15 -0.04 2.02 2.24 1aqcA1 PRO 412 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 1aqcA1 PRO 412 HG3 0.05 0.06 0.06 -0.04 2.03 2.15 1aqcA1 PRO 412 HD2 0.12 0.12 0.24 -0.04 3.68 4.11 1aqcA1 PRO 412 HD3 0.08 0.25 0.09 -0.04 3.65 4.03 1aqcA1 LEU 413 H 0.09 0.43 0.06 -0.55 8.37 8.41 1aqcA1 LEU 413 HA 0.15 0.05 0.20 -0.75 4.35 3.99 1aqcA1 LEU 413 HB2 0.11 -0.05 -0.29 -0.04 1.64 1.37 1aqcA1 LEU 413 HB3 0.09 0.04 -0.08 -0.04 1.64 1.65 1aqcA1 LEU 413 HG 0.29 0.05 -0.02 -0.04 1.64 1.92 1aqcA1 LEU 413 HD13 0.18 0.01 -0.08 -0.04 0.93 1.00 1aqcA1 LEU 413 HD23 0.24 -0.01 -0.22 -0.04 0.89 0.86 1aqcA1 ARG 414 H 0.04 -0.01 -0.54 -0.55 8.46 7.39 1aqcA1 ARG 414 HA -0.05 0.09 0.31 -0.75 4.34 3.93 1aqcA1 ARG 414 HB2 0.00 -0.04 0.01 -0.04 1.90 1.83 1aqcA1 ARG 414 HB3 -0.04 0.02 -0.02 -0.04 1.80 1.71 1aqcA1 ARG 414 HG2 -0.06 0.04 0.01 -0.04 1.67 1.62 1aqcA1 ARG 414 HG3 0.01 -0.04 0.02 -0.04 1.67 1.61 1aqcA1 ARG 414 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.16 1aqcA1 ARG 414 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 1aqcA1 THR 415 H 0.04 0.44 -0.19 -0.55 8.28 8.03 1aqcA1 THR 415 HA -0.01 0.06 0.51 -0.75 4.39 4.19 1aqcA1 THR 415 HB 0.02 0.00 0.17 -0.04 4.32 4.47 1aqcA1 THR 415 HG23 0.04 -0.03 0.03 -0.04 1.22 1.21 1aqcA1 ILE 416 H 0.04 0.41 -0.52 -0.55 8.25 7.63 1aqcA1 ILE 416 HA 0.05 0.13 0.76 -0.75 4.18 4.38 1aqcA1 ILE 416 HB 0.23 0.08 0.09 -0.04 1.89 2.25 1aqcA1 ILE 416 HG12 0.14 0.05 -0.18 -0.04 1.49 1.45 1aqcA1 ILE 416 HG13 0.18 -0.10 -0.10 -0.04 1.21 1.15 1aqcA1 ILE 416 HG23 0.24 -0.03 -0.14 -0.04 0.93 0.97 1aqcA1 ILE 416 HD13 0.09 0.01 -0.20 -0.04 0.88 0.74 1aqcA1 SER 417 H 0.04 0.23 0.17 -0.55 8.46 8.35 1aqcA1 SER 417 HA -0.12 0.17 0.74 -0.75 4.49 4.52 1aqcA1 SER 417 HB2 0.00 -0.03 -0.03 -0.04 3.95 3.85 1aqcA1 SER 417 HB3 -0.02 0.01 -0.04 -0.04 3.93 3.84 1aqcA1 TYR 418 H 0.18 0.26 0.16 -0.55 8.29 8.34 1aqcA1 TYR 418 HA 0.14 0.09 0.62 -0.75 4.56 4.65 1aqcA1 TYR 418 HB2 0.01 0.09 -0.20 -0.04 3.06 2.91 1aqcA1 TYR 418 HB3 0.03 0.02 -0.07 -0.04 2.98 2.91 1aqcA1 TYR 418 HD2 0.03 0.02 -0.11 -0.04 7.15 7.05 1aqcA1 TYR 418 HE2 0.02 -0.09 -0.03 -0.04 6.85 6.70 1aqcA1 ILE 419 H -0.62 0.30 0.19 -0.55 8.25 7.56 1aqcA1 ILE 419 HA -0.04 0.42 0.88 -0.75 4.18 4.69 1aqcA1 ILE 419 HB -0.01 0.03 -0.21 -0.04 1.89 1.67 1aqcA1 ILE 419 HG12 0.01 0.10 0.02 -0.04 1.49 1.58 1aqcA1 ILE 419 HG13 -0.09 -0.05 -0.11 -0.04 1.21 0.92 1aqcA1 ILE 419 HG23 -0.24 -0.04 -0.12 -0.04 0.93 0.49 1aqcA1 ILE 419 HD13 -0.09 -0.04 -0.18 -0.04 0.88 0.52 1aqcA1 ALA 420 H -0.07 0.59 0.34 -0.55 8.40 8.71 1aqcA1 ALA 420 HA -0.19 0.10 0.73 -0.75 4.34 4.23 1aqcA1 ALA 420 HB3 0.02 0.02 -0.06 -0.04 1.41 1.35 1aqcA1 ASP 421 H -0.05 0.19 0.13 -0.55 8.40 8.12 1aqcA1 ASP 421 HA -0.01 0.36 0.95 -0.75 4.63 5.17 1aqcA1 ASP 421 HB2 -0.04 0.05 -0.16 -0.04 2.71 2.52 1aqcA1 ASP 421 HB3 -0.07 0.11 -0.11 -0.04 2.70 2.60 1aqcA1 ILE 422 H 0.01 0.70 -0.02 -0.55 8.25 8.40 1aqcA1 ILE 422 HA 0.01 0.13 0.80 -0.75 4.18 4.37 1aqcA1 ILE 422 HB 0.02 0.00 0.05 -0.04 1.89 1.92 1aqcA1 ILE 422 HG12 0.03 -0.02 -0.14 -0.04 1.49 1.32 1aqcA1 ILE 422 HG13 0.03 0.07 -0.10 -0.04 1.21 1.17 1aqcA1 ILE 422 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 1aqcA1 ILE 422 HD13 0.05 -0.01 -0.38 -0.04 0.88 0.50 1aqcA1 GLY 423 H 0.00 0.20 -0.07 -0.55 8.43 8.02 1aqcA1 GLY 423 HA2 -0.00 0.05 0.31 -0.51 4.01 3.86 1aqcA1 GLY 423 HA3 0.00 0.06 0.53 -0.51 4.01 4.09 1aqcA1 ASN 424 H 0.01 0.18 0.22 -0.55 8.53 8.39 1aqcA1 ASN 424 HA -0.00 0.13 0.68 -0.75 4.76 4.82 1aqcA1 ASN 424 HB2 0.01 -0.05 0.06 -0.04 2.88 2.86 1aqcA1 ASN 424 HB3 0.01 -0.02 0.07 -0.04 2.79 2.81 1aqcA1 ASN 424 HD21 0.01 0.05 0.03 -0.04 7.03 7.07 1aqcA1 ASN 424 HD22 0.01 -0.02 0.04 -0.04 7.74 7.72 1aqcA1 ILE 425 H 0.01 0.43 -0.40 -0.55 8.25 7.74 1aqcA1 ILE 425 HA 0.04 0.19 0.89 -0.75 4.18 4.55 1aqcA1 ILE 425 HB 0.02 0.06 0.15 -0.04 1.89 2.07 1aqcA1 ILE 425 HG12 0.01 -0.14 0.10 -0.04 1.49 1.42 1aqcA1 ILE 425 HG13 0.00 0.02 0.03 -0.04 1.21 1.22 1aqcA1 ILE 425 HG23 0.02 0.05 -0.03 -0.04 0.93 0.92 1aqcA1 ILE 425 HD13 0.01 0.00 -0.08 -0.04 0.88 0.78 1aqcA1 VAL 426 H 0.10 0.67 0.24 -0.55 8.24 8.71 1aqcA1 VAL 426 HA 0.04 0.29 1.15 -0.75 4.13 4.86 1aqcA1 VAL 426 HB 0.26 -0.08 -0.00 -0.04 2.12 2.25 1aqcA1 VAL 426 HG13 0.06 0.01 -0.24 -0.04 0.97 0.77 1aqcA1 VAL 426 HG23 -0.00 0.00 -0.24 -0.04 0.95 0.67 1aqcA1 VAL 427 H 0.06 0.74 0.32 -0.55 8.24 8.80 1aqcA1 VAL 427 HA 0.10 0.34 1.13 -0.75 4.13 4.94 1aqcA1 VAL 427 HB 0.10 -0.10 0.12 -0.04 2.12 2.20 1aqcA1 VAL 427 HG13 0.07 0.02 -0.10 -0.04 0.97 0.92 1aqcA1 VAL 427 HG23 0.04 -0.00 -0.19 -0.04 0.95 0.76 1aqcA1 LEU 428 H 0.18 0.66 0.24 -0.55 8.37 8.91 1aqcA1 LEU 428 HA 0.13 0.23 0.78 -0.75 4.35 4.74 1aqcA1 LEU 428 HB2 0.29 -0.10 -0.09 -0.04 1.64 1.70 1aqcA1 LEU 428 HB3 0.42 0.00 0.14 -0.04 1.64 2.16 1aqcA1 LEU 428 HG 0.24 0.12 -0.02 -0.04 1.64 1.94 1aqcA1 LEU 428 HD13 0.13 0.02 0.01 -0.04 0.93 1.04 1aqcA1 LEU 428 HD23 0.27 -0.02 -0.09 -0.04 0.89 1.01 1aqcA1 ALA 430 HA -0.00 -0.11 0.54 -0.75 4.34 4.01 1aqcA1 ALA 430 HB3 -0.09 -0.06 0.03 -0.04 1.41 1.24 1aqcA1 ARG 431 H -0.02 0.30 0.31 -0.55 8.46 8.51 1aqcA1 ARG 431 HA -0.01 0.22 0.70 -0.75 4.34 4.50 1aqcA1 ARG 431 HB2 -0.03 0.03 0.06 -0.04 1.90 1.91 1aqcA1 ARG 431 HB3 -0.03 -0.05 0.13 -0.04 1.80 1.81 1aqcA1 ARG 431 HG2 -0.06 -0.18 0.14 -0.04 1.67 1.53 1aqcA1 ARG 431 HG3 -0.08 0.04 0.06 -0.04 1.67 1.65 1aqcA1 ARG 431 HD2 -0.13 -0.07 0.01 -0.04 3.22 2.98 1aqcA1 ARG 431 HD3 -0.08 0.05 -0.01 -0.04 3.22 3.14 1aqcA1 ARG 432 H -0.03 0.08 0.15 -0.55 8.46 8.11 1aqcA1 ARG 432 HA -0.02 -0.10 0.41 -0.75 4.34 3.88 1aqcA1 ARG 432 HB2 0.01 0.31 -0.12 -0.04 1.90 2.06 1aqcA1 ARG 432 HB3 0.02 -0.02 0.30 -0.04 1.80 2.06 1aqcA1 ARG 432 HG2 -0.00 -0.05 -0.01 -0.04 1.67 1.57 1aqcA1 ARG 432 HG3 -0.01 -0.04 -0.05 -0.04 1.67 1.54 1aqcA1 ARG 432 HD2 0.03 0.06 0.02 -0.04 3.22 3.29 1aqcA1 ARG 432 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1aqcA1 ARG 433 H 0.00 0.21 0.10 -0.55 8.46 8.22 1aqcA1 ARG 433 HA 0.01 0.04 0.20 -0.75 4.34 3.84 1aqcA1 TYR 456 HA -0.01 -0.12 2.79 -0.75 4.56 6.46 1aqcA1 TYR 456 HB2 -0.02 0.10 -0.06 -0.04 3.06 3.05 1aqcA1 TYR 456 HB3 -0.01 0.00 -0.32 -0.04 2.98 2.60 1aqcA1 TYR 456 HD2 -0.01 0.05 0.08 -0.04 7.15 7.22 1aqcA1 TYR 456 HE2 -0.01 -0.05 0.04 -0.04 6.85 6.79 1aqcA1 LYS 457 H 0.11 0.06 1.01 -0.55 8.42 9.04 1aqcA1 LYS 457 HA 0.03 0.44 0.78 -0.75 4.32 4.82 1aqcA1 LYS 457 HB2 0.04 -0.05 0.20 -0.04 1.87 2.02 1aqcA1 LYS 457 HB3 0.03 -0.10 0.14 -0.04 1.79 1.82 1aqcA1 LYS 457 HG2 0.01 -0.11 0.03 -0.04 1.46 1.35 1aqcA1 LYS 457 HG3 0.01 0.08 0.07 -0.04 1.46 1.58 1aqcA1 LYS 457 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 1aqcA1 LYS 457 HD3 0.01 0.02 -0.09 -0.04 1.68 1.59 1aqcA1 LYS 457 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1aqcA1 LYS 457 HE3 0.00 -0.03 -0.11 -0.04 2.99 2.82 1aqcA1 ILE 459 HA -0.08 -0.13 0.39 -0.75 4.18 3.60 1aqcA1 ILE 459 HB -0.09 0.07 0.05 -0.04 1.89 1.88 1aqcA1 ILE 459 HG12 0.02 -0.04 -0.08 -0.04 1.49 1.35 1aqcA1 ILE 459 HG13 -0.01 -0.13 -0.07 -0.04 1.21 0.95 1aqcA1 ILE 459 HG23 -0.22 -0.03 -0.18 -0.04 0.93 0.46 1aqcA1 ILE 459 HD13 -0.00 0.03 -0.80 -0.04 0.88 0.07 1aqcA1 CYS 460 H -0.16 0.56 0.22 -0.55 8.50 8.58 1aqcA1 CYS 460 HA -0.19 0.50 1.09 -0.75 4.58 5.23 1aqcA1 CYS 460 HB2 -0.07 -0.17 0.01 -0.04 2.97 2.69 1aqcA1 CYS 460 HB3 -0.04 -0.06 -0.07 -0.04 2.97 2.75 1aqcA1 HIS 461 H -0.13 0.69 0.33 -0.55 8.41 8.75 1aqcA1 HIS 461 HA -0.01 0.10 0.87 -0.75 4.63 4.83 1aqcA1 HIS 461 HB2 0.25 -0.06 0.10 -0.04 3.26 3.50 1aqcA1 HIS 461 HB3 0.02 -0.05 0.04 -0.04 3.20 3.17 1aqcA1 HIS 461 HD2 0.05 0.00 -0.05 -0.04 6.97 6.93 1aqcA1 HIS 461 HE1 0.09 -0.03 -0.11 -0.04 7.75 7.66 1aqcA1 VAL 462 H -0.28 0.66 0.42 -0.55 8.24 8.50 1aqcA1 VAL 462 HA -0.10 0.30 1.19 -0.75 4.13 4.76 1aqcA1 VAL 462 HB -0.20 0.02 0.07 -0.04 2.12 1.98 1aqcA1 VAL 462 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.77 1aqcA1 VAL 462 HG23 -0.07 0.01 -0.33 -0.04 0.95 0.51 1aqcA1 PHE 463 H 0.10 0.70 0.41 -0.55 8.34 9.00 1aqcA1 PHE 463 HA 0.07 0.30 1.05 -0.75 4.62 5.29 1aqcA1 PHE 463 HB2 0.05 -0.08 -0.04 -0.04 3.15 3.04 1aqcA1 PHE 463 HB3 0.08 -0.05 0.00 -0.04 3.06 3.05 1aqcA1 PHE 463 HD2 0.14 0.01 -0.25 -0.04 7.28 7.14 1aqcA1 PHE 463 HE2 0.14 0.03 -0.15 -0.04 7.38 7.35 1aqcA1 PHE 463 HZ 0.10 0.06 -0.14 -0.04 7.32 7.30 1aqcA1 GLU 464 H 0.20 0.45 0.36 -0.55 8.60 9.07 1aqcA1 GLU 464 HA 0.06 0.16 0.84 -0.75 4.29 4.60 1aqcA1 GLU 464 HB2 0.03 0.08 -0.09 -0.04 2.09 2.07 1aqcA1 GLU 464 HB3 0.06 -0.01 0.15 -0.04 1.99 2.16 1aqcA1 GLU 464 HG2 0.04 -0.06 -0.11 -0.04 2.34 2.16 1aqcA1 GLU 464 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.29 1aqcA1 SER 465 H 0.04 1.12 0.39 -0.55 8.46 9.47 1aqcA1 SER 465 HA 0.05 0.05 0.51 -0.75 4.49 4.35 1aqcA1 SER 465 HB2 0.05 0.15 -0.02 -0.04 3.95 4.10 1aqcA1 SER 465 HB3 0.00 -0.04 -0.15 -0.04 3.93 3.70 1aqcA1 GLU 466 H 0.03 0.25 0.19 -0.55 8.60 8.52 1aqcA1 GLU 466 HA 0.01 0.12 0.60 -0.75 4.29 4.26 1aqcA1 ASP 467 H 0.01 0.11 -0.27 -0.55 8.40 7.71 1aqcA1 ASP 467 HA -0.02 0.19 0.83 -0.75 4.63 4.87 1aqcA1 ASP 467 HB2 0.03 0.11 0.05 -0.04 2.71 2.87 1aqcA1 ASP 467 HB3 -0.08 -0.03 0.15 -0.04 2.70 2.70 1aqcA1 ALA 468 H -0.04 0.41 -0.47 -0.55 8.40 7.75 1aqcA1 ALA 468 HA -0.11 0.06 0.26 -0.75 4.34 3.79 1aqcA1 ALA 468 HB3 -0.03 0.11 -0.14 -0.04 1.41 1.31 1aqcA1 GLN 469 H -0.07 0.17 -0.19 -0.55 8.47 7.84 1aqcA1 GLN 469 HA -0.08 0.11 0.50 -0.75 4.36 4.13 1aqcA1 GLN 469 HB2 -0.05 -0.00 0.07 -0.04 2.15 2.13 1aqcA1 GLN 469 HB3 -0.05 0.03 -0.06 -0.04 2.02 1.89 1aqcA1 GLN 469 HG2 -0.03 0.02 0.01 -0.04 2.40 2.37 1aqcA1 GLN 469 HG3 -0.04 0.02 0.04 -0.04 2.39 2.37 1aqcA1 GLN 469 HE21 -0.02 0.24 -0.01 -0.04 6.97 7.14 1aqcA1 GLN 469 HE22 -0.03 -0.04 -0.05 -0.04 7.69 7.54 1aqcA1 LEU 470 H -0.14 0.09 -0.27 -0.55 8.37 7.51 1aqcA1 LEU 470 HA -0.11 0.05 0.39 -0.75 4.35 3.93 1aqcA1 LEU 470 HB2 -0.11 -0.04 0.10 -0.04 1.64 1.55 1aqcA1 LEU 470 HB3 -0.34 0.07 -0.12 -0.04 1.64 1.21 1aqcA1 LEU 470 HG 0.23 0.04 -0.00 -0.04 1.64 1.86 1aqcA1 LEU 470 HD13 0.04 -0.00 0.02 -0.04 0.93 0.95 1aqcA1 LEU 470 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.88 1aqcA1 ILE 471 H -0.43 0.46 -0.30 -0.55 8.25 7.42 1aqcA1 ILE 471 HA -0.68 0.04 0.36 -0.75 4.18 3.15 1aqcA1 ILE 471 HB -0.28 0.07 0.07 -0.04 1.89 1.71 1aqcA1 ILE 471 HG12 -0.74 -0.02 -0.09 -0.04 1.49 0.60 1aqcA1 ILE 471 HG13 -0.84 0.16 -0.05 -0.04 1.21 0.44 1aqcA1 ILE 471 HG23 -0.20 0.00 -0.22 -0.04 0.93 0.47 1aqcA1 ILE 471 HD13 -0.15 -0.02 -0.24 -0.04 0.88 0.44 1aqcA1 ALA 472 H -0.20 0.50 -0.18 -0.55 8.40 7.97 1aqcA1 ALA 472 HA -0.20 0.04 0.24 -0.75 4.34 3.67 1aqcA1 ALA 472 HB3 -0.13 0.04 -0.01 -0.04 1.41 1.27 1aqcA1 GLN 473 H -0.14 0.51 -0.16 -0.55 8.47 8.14 1aqcA1 GLN 473 HA -0.09 0.01 0.41 -0.75 4.36 3.93 1aqcA1 GLN 473 HB2 -0.09 0.10 0.15 -0.04 2.15 2.27 1aqcA1 GLN 473 HB3 -0.05 -0.04 0.01 -0.04 2.02 1.90 1aqcA1 GLN 473 HG2 -0.08 0.36 0.12 -0.04 2.40 2.76 1aqcA1 GLN 473 HG3 -0.05 -0.08 -0.03 -0.04 2.39 2.19 1aqcA1 GLN 473 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 1aqcA1 GLN 473 HE22 -0.03 -0.00 -0.00 -0.04 7.69 7.62 1aqcA1 SER 474 H -0.14 0.58 -0.27 -0.55 8.46 8.08 1aqcA1 SER 474 HA -0.06 -0.07 0.25 -0.75 4.49 3.85 1aqcA1 SER 474 HB2 -0.12 0.18 0.12 -0.04 3.95 4.09 1aqcA1 SER 474 HB3 -0.00 -0.07 -0.05 -0.04 3.93 3.77 1aqcA1 ILE 475 H -0.23 0.48 -0.25 -0.55 8.25 7.69 1aqcA1 ILE 475 HA -0.31 0.05 0.56 -0.75 4.18 3.73 1aqcA1 ILE 475 HB -0.37 0.04 0.08 -0.04 1.89 1.61 1aqcA1 ILE 475 HG12 -0.17 -0.02 -0.03 -0.04 1.49 1.23 1aqcA1 ILE 475 HG13 -0.19 0.12 -0.06 -0.04 1.21 1.04 1aqcA1 ILE 475 HG23 -0.81 0.00 -0.13 -0.04 0.93 -0.05 1aqcA1 ILE 475 HD13 -0.11 -0.01 -0.14 -0.04 0.88 0.58 1aqcA1 GLY 476 H -0.30 0.76 0.02 -0.55 8.43 8.36 1aqcA1 GLY 476 HA2 -0.33 0.04 0.36 -0.51 4.01 3.57 1aqcA1 GLY 476 HA3 -0.14 0.05 0.34 -0.51 4.01 3.76 1aqcA1 GLN 477 H -0.12 0.57 -0.20 -0.55 8.47 8.18 1aqcA1 GLN 477 HA 0.01 0.00 0.48 -0.75 4.36 4.10 1aqcA1 GLN 477 HB2 -0.03 0.05 0.02 -0.04 2.15 2.14 1aqcA1 GLN 477 HB3 -0.04 0.12 0.00 -0.04 2.02 2.06 1aqcA1 GLN 477 HG2 0.00 -0.04 -0.06 -0.04 2.40 2.26 1aqcA1 GLN 477 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 1aqcA1 GLN 477 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.87 1aqcA1 GLN 477 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 1aqcA1 ALA 478 H -0.12 0.37 -0.38 -0.55 8.40 7.73 1aqcA1 ALA 478 HA 0.02 -0.09 0.31 -0.75 4.34 3.83 1aqcA1 ALA 478 HB3 -0.06 0.09 0.05 -0.04 1.41 1.45 1aqcA1 PHE 479 H -0.02 0.61 -0.22 -0.55 8.34 8.16 1aqcA1 PHE 479 HA 0.02 0.04 0.29 -0.75 4.62 4.22 1aqcA1 PHE 479 HB2 -0.01 0.21 0.24 -0.04 3.15 3.56 1aqcA1 PHE 479 HB3 -0.02 -0.05 -0.00 -0.04 3.06 2.95 1aqcA1 PHE 479 HD2 -0.02 -0.08 -0.05 -0.04 7.28 7.09 1aqcA1 PHE 479 HE2 -0.04 -0.05 -0.12 -0.04 7.38 7.14 1aqcA1 PHE 479 HZ -0.02 -0.03 -0.35 -0.04 7.32 6.88 1aqcA1 SER 480 H 0.17 0.59 -0.07 -0.55 8.46 8.61 1aqcA1 SER 480 HA 0.18 -0.02 0.35 -0.75 4.49 4.24 1aqcA1 SER 480 HB2 0.08 0.10 0.20 -0.04 3.95 4.28 1aqcA1 SER 480 HB3 0.09 -0.08 0.05 -0.04 3.93 3.95 1aqcA1 VAL 481 H 0.09 0.63 -0.11 -0.55 8.24 8.30 1aqcA1 VAL 481 HA 0.07 -0.06 0.37 -0.75 4.13 3.75 1aqcA1 VAL 481 HB 0.06 0.19 0.21 -0.04 2.12 2.55 1aqcA1 VAL 481 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.87 1aqcA1 VAL 481 HG23 0.03 0.01 0.05 -0.04 0.95 1.00 1aqcA1 ALA 482 H 0.12 0.67 -0.04 -0.55 8.40 8.61 1aqcA1 ALA 482 HA 0.09 -0.04 0.48 -0.75 4.34 4.12 1aqcA1 ALA 482 HB3 0.10 0.05 0.14 -0.04 1.41 1.66 1aqcA1 TYR 483 H 0.22 0.63 -0.05 -0.55 8.29 8.55 1aqcA1 TYR 483 HA 0.06 0.07 0.57 -0.75 4.56 4.50 1aqcA1 TYR 483 HB2 -0.02 0.03 0.06 -0.04 3.06 3.09 1aqcA1 TYR 483 HB3 0.05 0.07 0.10 -0.04 2.98 3.16 1aqcA1 TYR 483 HD2 0.02 0.02 -0.02 -0.04 7.15 7.13 1aqcA1 TYR 483 HE2 0.07 -0.02 -0.02 -0.04 6.85 6.84 1aqcA1 GLN 484 H 0.11 0.60 0.01 -0.55 8.47 8.64 1aqcA1 GLN 484 HA -0.18 0.04 0.62 -0.75 4.36 4.09 1aqcA1 GLN 484 HB2 0.05 0.21 0.16 -0.04 2.15 2.53 1aqcA1 GLN 484 HB3 0.00 -0.04 -0.02 -0.04 2.02 1.93 1aqcA1 GLN 484 HG2 0.07 0.01 0.02 -0.04 2.40 2.46 1aqcA1 GLN 484 HG3 0.04 -0.03 0.01 -0.04 2.39 2.37 1aqcA1 GLN 484 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.91 1aqcA1 GLN 484 HE22 0.04 -0.00 0.00 -0.04 7.69 7.69 1aqcA1 GLU 485 H 0.05 0.47 -0.09 -0.55 8.60 8.49 1aqcA1 GLU 485 HA 0.02 -0.03 0.38 -0.75 4.29 3.91 1aqcA1 GLU 485 HB2 0.09 0.18 0.16 -0.04 2.09 2.49 1aqcA1 GLU 485 HB3 0.07 -0.03 -0.11 -0.04 1.99 1.88 1aqcA1 GLU 485 HG2 0.04 -0.10 0.06 -0.04 2.34 2.29 1aqcA1 GLU 485 HG3 0.05 0.29 0.07 -0.04 2.34 2.71 1aqcA1 PHE 486 H 0.17 0.36 -0.29 -0.55 8.34 8.03 1aqcA1 PHE 486 HA -0.03 -0.01 0.40 -0.75 4.62 4.23 1aqcA1 PHE 486 HB2 0.01 0.13 0.18 -0.04 3.15 3.43 1aqcA1 PHE 486 HB3 -0.09 0.20 0.14 -0.04 3.06 3.26 1aqcA1 PHE 486 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.21 1aqcA1 PHE 486 HE2 0.03 -0.04 -0.01 -0.04 7.38 7.32 1aqcA1 PHE 486 HZ 0.02 -0.04 -0.00 -0.04 7.32 7.25 1aqcA1 LEU 487 H -0.10 0.24 -0.35 -0.55 8.37 7.61 1aqcA1 LEU 487 HA -0.23 0.03 0.47 -0.75 4.35 3.87 1aqcA1 LEU 487 HB2 -0.18 0.05 0.21 -0.04 1.64 1.68 1aqcA1 LEU 487 HB3 -0.15 -0.08 0.03 -0.04 1.64 1.39 1aqcA1 LEU 487 HG -0.75 0.50 0.18 -0.04 1.64 1.53 1aqcA1 LEU 487 HD13 -0.37 -0.05 0.00 -0.04 0.93 0.47 1aqcA1 LEU 487 HD23 -0.20 -0.03 -0.00 -0.04 0.89 0.62 1aqcA1 ARG 488 H -0.09 0.54 -0.08 -0.55 8.46 8.28 1aqcA1 ARG 488 HA -0.07 0.02 0.23 -0.75 4.34 3.77 1aqcA1 ARG 488 HB2 -0.04 -0.08 0.07 -0.04 1.90 1.81 1aqcA1 ARG 488 HB3 -0.04 -0.04 0.07 -0.04 1.80 1.75 1aqcA1 ARG 488 HG2 -0.03 0.21 0.17 -0.04 1.67 1.98 1aqcA1 ARG 488 HG3 -0.03 0.04 0.07 -0.04 1.67 1.71 1aqcA1 ARG 488 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 1aqcA1 ARG 488 HD3 -0.02 -0.07 0.02 -0.04 3.22 3.12