============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 3 1.000 30.949 -17.979 34.483 -99.200 -91.000 HIS 4 0.900 36.883 -24.687 35.050 -99.200 -91.000 TYR 7 0.840 34.428 -27.893 44.189 -99.200 -91.000 HIS 11 0.900 30.365 -20.695 56.117 -99.200 -91.000 PHE 18 1.000 44.632 -11.991 58.066 -99.200 -91.000 PHE 24 1.000 60.775 -14.613 59.434 -99.200 -91.000 PHE 44 1.000 53.746 -19.827 61.849 -99.200 -91.000 PHE 47 1.000 51.519 -19.019 66.792 -99.200 -91.000 HIS 55 0.900 35.821 -23.981 71.187 -99.200 -91.000 TYR 66 0.840 48.378 -19.717 62.697 -99.200 -91.000 TYR 67 0.840 45.023 -16.100 56.373 -99.200 -91.000 HIS 79 0.900 31.239 -14.242 65.514 -99.200 -91.000 HIS 81 0.900 33.507 -13.777 74.286 -99.200 -91.000 HIS 112 0.900 36.071 -6.491 60.530 -99.200 -91.000 HIS 117 0.900 31.110 -15.270 49.270 -99.200 -91.000 TRP 126 1.040 41.095 -27.210 44.764 -99.200 -91.000 TRP6 126 1.020 39.137 -28.485 45.134 -99.200 -91.000 PHE 128 1.000 38.501 -23.313 54.324 -99.200 -91.000 TRP 131 1.040 39.473 -15.654 48.605 -99.200 -91.000 TRP6 131 1.020 38.860 -17.931 48.782 -99.200 -91.000 HIS 140 0.900 44.964 -3.004 54.528 -99.200 -91.000 HIS 151 0.900 44.451 -1.988 65.910 -99.200 -91.000 TYR 159 0.840 29.589 -10.027 66.114 -99.200 -91.000 TYR 164 0.840 38.349 -10.653 76.598 -99.200 -91.000 TYR 177 0.840 41.330 -1.281 53.896 -99.200 -91.000 HIS 181 0.900 38.303 1.719 53.271 -99.200 -91.000 PHE 186 1.000 37.188 0.376 69.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u0hA1 MET 377 HA 0.05 -0.03 0.17 -0.75 4.52 3.96 1u0hA1 MET 377 HB2 0.03 -0.01 0.05 -0.04 2.15 2.18 1u0hA1 MET 377 HB3 0.04 -0.08 0.04 -0.04 2.03 1.98 1u0hA1 MET 377 HG2 0.02 -0.02 -0.05 -0.04 2.63 2.55 1u0hA1 MET 377 HG3 0.02 0.02 -0.14 -0.04 2.56 2.42 1u0hA1 MET 377 HE3 0.03 0.00 0.01 -0.04 2.10 2.10 1u0hA1 MET 378 H 0.08 0.08 0.08 -0.55 8.47 8.17 1u0hA1 MET 378 HA -0.01 0.08 0.55 -0.75 4.52 4.39 1u0hA1 MET 378 HB2 0.22 -0.05 0.15 -0.04 2.15 2.43 1u0hA1 MET 378 HB3 0.09 -0.02 -0.01 -0.04 2.03 2.06 1u0hA1 MET 378 HG2 0.05 -0.01 0.02 -0.04 2.63 2.65 1u0hA1 MET 378 HG3 0.08 -0.02 0.02 -0.04 2.56 2.60 1u0hA1 MET 378 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1u0hA1 PHE 379 H 0.32 0.06 0.06 -0.55 8.34 8.23 1u0hA1 PHE 379 HA -0.08 0.11 0.74 -0.75 4.62 4.64 1u0hA1 PHE 379 HB2 -0.02 -0.02 0.04 -0.04 3.15 3.10 1u0hA1 PHE 379 HB3 -0.02 0.08 0.04 -0.04 3.06 3.11 1u0hA1 PHE 379 HD2 -0.04 -0.05 -0.02 -0.04 7.28 7.13 1u0hA1 PHE 379 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.27 1u0hA1 PHE 379 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.22 1u0hA1 HIS 380 H 0.04 0.04 0.07 -0.55 8.41 8.02 1u0hA1 HIS 380 HA 0.08 0.08 0.38 -0.75 4.63 4.43 1u0hA1 HIS 380 HB2 0.09 -0.08 0.05 -0.04 3.26 3.29 1u0hA1 HIS 380 HB3 0.13 0.14 -0.04 -0.04 3.20 3.38 1u0hA1 HIS 380 HD2 0.05 0.06 -0.05 -0.04 6.97 6.98 1u0hA1 HIS 380 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 1u0hA1 LYS 381 H 0.19 0.09 0.12 -0.55 8.42 8.26 1u0hA1 LYS 381 HA 0.03 0.04 0.41 -0.75 4.32 4.05 1u0hA1 LYS 381 HB2 0.04 0.03 0.12 -0.04 1.87 2.03 1u0hA1 LYS 381 HB3 0.10 -0.04 0.10 -0.04 1.79 1.91 1u0hA1 LYS 381 HG2 -0.48 0.07 -0.25 -0.04 1.46 0.76 1u0hA1 LYS 381 HG3 -0.14 0.00 0.03 -0.04 1.46 1.31 1u0hA1 LYS 381 HD2 -0.04 -0.00 0.00 -0.04 1.69 1.61 1u0hA1 LYS 381 HD3 -0.21 -0.03 -0.05 -0.04 1.68 1.35 1u0hA1 LYS 381 HE2 -0.15 0.00 -0.00 -0.04 2.99 2.80 1u0hA1 LYS 381 HE3 -0.08 -0.02 -0.01 -0.04 2.99 2.83 1u0hA1 ILE 382 H -0.04 0.12 0.21 -0.55 8.25 7.99 1u0hA1 ILE 382 HA 0.11 0.19 0.86 -0.75 4.18 4.60 1u0hA1 ILE 382 HB -0.07 -0.04 -0.02 -0.04 1.89 1.72 1u0hA1 ILE 382 HG12 -0.08 -0.00 0.04 -0.04 1.49 1.41 1u0hA1 ILE 382 HG13 -0.06 -0.02 0.22 -0.04 1.21 1.31 1u0hA1 ILE 382 HG23 0.01 0.04 -0.05 -0.04 0.93 0.89 1u0hA1 ILE 382 HD13 -0.09 -0.03 -0.03 -0.04 0.88 0.69 1u0hA1 TYR 383 H 0.22 0.27 0.07 -0.55 8.29 8.30 1u0hA1 TYR 383 HA -0.03 0.21 0.84 -0.75 4.56 4.82 1u0hA1 TYR 383 HB2 -0.38 -0.00 0.21 -0.04 3.06 2.85 1u0hA1 TYR 383 HB3 -0.15 -0.01 0.15 -0.04 2.98 2.94 1u0hA1 TYR 383 HD2 0.04 0.01 -0.05 -0.04 7.15 7.11 1u0hA1 TYR 383 HE2 0.22 0.03 -0.06 -0.04 6.85 7.01 1u0hA1 ILE 384 H -0.02 0.31 -0.21 -0.55 8.25 7.78 1u0hA1 ILE 384 HA 0.13 0.40 1.06 -0.75 4.18 5.01 1u0hA1 ILE 384 HB -0.08 -0.03 -0.13 -0.04 1.89 1.61 1u0hA1 ILE 384 HG12 -0.10 -0.13 -0.35 -0.04 1.49 0.87 1u0hA1 ILE 384 HG13 -0.27 -0.02 -0.19 -0.04 1.21 0.69 1u0hA1 ILE 384 HG23 0.10 -0.04 -0.21 -0.04 0.93 0.74 1u0hA1 ILE 384 HD13 -0.16 0.06 -0.34 -0.04 0.88 0.40 1u0hA1 GLN 385 H 0.20 0.36 0.21 -0.55 8.47 8.70 1u0hA1 GLN 385 HA 0.05 0.01 0.60 -0.75 4.36 4.26 1u0hA1 GLN 385 HB2 -0.14 0.06 0.02 -0.04 2.15 2.05 1u0hA1 GLN 385 HB3 0.01 0.14 -0.00 -0.04 2.02 2.12 1u0hA1 GLN 385 HG2 0.16 0.04 -0.24 -0.04 2.40 2.32 1u0hA1 GLN 385 HG3 0.16 -0.08 0.00 -0.04 2.39 2.42 1u0hA1 GLN 385 HE21 0.18 -0.00 -0.06 -0.04 6.97 7.05 1u0hA1 GLN 385 HE22 0.26 -0.02 -0.10 -0.04 7.69 7.78 1u0hA1 LYS 386 H 0.00 0.12 0.18 -0.55 8.42 8.17 1u0hA1 LYS 386 HA -0.30 0.18 0.73 -0.75 4.32 4.18 1u0hA1 LYS 386 HB2 -0.23 -0.02 0.16 -0.04 1.87 1.74 1u0hA1 LYS 386 HB3 -0.14 -0.00 0.14 -0.04 1.79 1.75 1u0hA1 LYS 386 HG2 -0.18 -0.06 -0.10 -0.04 1.46 1.07 1u0hA1 LYS 386 HG3 -0.48 0.07 0.08 -0.04 1.46 1.09 1u0hA1 LYS 386 HD2 -0.13 0.00 0.01 -0.04 1.69 1.53 1u0hA1 LYS 386 HD3 -0.09 0.01 0.00 -0.04 1.68 1.56 1u0hA1 LYS 386 HE2 -0.07 -0.04 -0.03 -0.04 2.99 2.80 1u0hA1 LYS 386 HE3 -0.09 -0.03 -0.02 -0.04 2.99 2.80 1u0hA1 HIS 387 H -0.06 0.49 0.18 -0.55 8.41 8.48 1u0hA1 HIS 387 HA -0.04 0.15 0.80 -0.75 4.63 4.78 1u0hA1 HIS 387 HB2 -0.01 -0.13 -0.02 -0.04 3.26 3.06 1u0hA1 HIS 387 HB3 -0.04 0.09 -0.07 -0.04 3.20 3.15 1u0hA1 HIS 387 HD2 -0.02 -0.02 0.09 -0.04 6.97 6.97 1u0hA1 HIS 387 HE1 0.06 -0.03 -0.04 -0.04 7.75 7.69 1u0hA1 ASP 388 H 0.01 0.16 0.08 -0.55 8.40 8.09 1u0hA1 ASP 388 HA -0.04 -0.04 0.67 -0.75 4.63 4.47 1u0hA1 ASP 388 HB2 -0.02 0.01 0.10 -0.04 2.71 2.75 1u0hA1 ASP 388 HB3 -0.01 0.08 -0.03 -0.04 2.70 2.70 1u0hA1 ASN 389 H -0.06 0.00 0.02 -0.55 8.53 7.95 1u0hA1 ASN 389 HA -0.24 -0.04 0.35 -0.75 4.76 4.08 1u0hA1 ASN 389 HB2 -0.14 0.14 -0.01 -0.04 2.88 2.83 1u0hA1 ASN 389 HB3 -0.20 0.00 0.08 -0.04 2.79 2.63 1u0hA1 ASN 389 HD21 0.05 0.01 -0.06 -0.04 7.03 6.99 1u0hA1 ASN 389 HD22 0.00 0.05 -0.20 -0.04 7.74 7.55 1u0hA1 VAL 390 H -0.35 0.46 0.25 -0.55 8.24 8.05 1u0hA1 VAL 390 HA -0.57 0.12 0.72 -0.75 4.13 3.65 1u0hA1 VAL 390 HB -0.13 0.17 0.03 -0.04 2.12 2.14 1u0hA1 VAL 390 HG13 -0.16 0.01 -0.44 -0.04 0.97 0.34 1u0hA1 VAL 390 HG23 -0.09 -0.03 -0.23 -0.04 0.95 0.55 1u0hA1 SER 391 H -0.01 0.44 0.25 -0.55 8.46 8.59 1u0hA1 SER 391 HA -0.01 0.14 1.18 -0.75 4.49 5.04 1u0hA1 SER 391 HB2 0.05 0.13 0.20 -0.04 3.95 4.29 1u0hA1 SER 391 HB3 0.02 -0.03 0.00 -0.04 3.93 3.88 1u0hA1 ILE 392 H 0.03 0.80 0.41 -0.55 8.25 8.94 1u0hA1 ILE 392 HA 0.05 0.19 1.10 -0.75 4.18 4.78 1u0hA1 ILE 392 HB 0.17 -0.10 0.06 -0.04 1.89 1.98 1u0hA1 ILE 392 HG12 0.04 0.09 -0.26 -0.04 1.49 1.32 1u0hA1 ILE 392 HG13 0.01 -0.05 -0.41 -0.04 1.21 0.73 1u0hA1 ILE 392 HG23 0.30 0.02 -0.14 -0.04 0.93 1.07 1u0hA1 ILE 392 HD13 0.08 -0.02 -0.35 -0.04 0.88 0.56 1u0hA1 LEU 393 H 0.05 0.57 0.31 -0.55 8.37 8.75 1u0hA1 LEU 393 HA 0.18 0.41 1.27 -0.75 4.35 5.45 1u0hA1 LEU 393 HB2 0.05 -0.03 -0.12 -0.04 1.64 1.50 1u0hA1 LEU 393 HB3 0.03 -0.08 -0.01 -0.04 1.64 1.54 1u0hA1 LEU 393 HG 0.07 0.12 -0.04 -0.04 1.64 1.75 1u0hA1 LEU 393 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.72 1u0hA1 LEU 393 HD23 0.02 -0.03 -0.38 -0.04 0.89 0.47 1u0hA1 PHE 394 H 0.28 0.57 0.44 -0.55 8.34 9.08 1u0hA1 PHE 394 HA 0.14 0.21 1.09 -0.75 4.62 5.31 1u0hA1 PHE 394 HB2 -0.00 0.03 0.11 -0.04 3.15 3.25 1u0hA1 PHE 394 HB3 -0.01 0.03 0.02 -0.04 3.06 3.06 1u0hA1 PHE 394 HD2 -0.10 -0.01 -0.30 -0.04 7.28 6.83 1u0hA1 PHE 394 HE2 -0.43 -0.03 -0.11 -0.04 7.38 6.77 1u0hA1 PHE 394 HZ -0.62 -0.02 -0.07 -0.04 7.32 6.57 1u0hA1 ALA 395 H 0.21 0.54 0.41 -0.55 8.40 9.00 1u0hA1 ALA 395 HA 0.15 0.36 0.90 -0.75 4.34 4.99 1u0hA1 ALA 395 HB3 0.16 -0.03 -0.02 -0.04 1.41 1.48 1u0hA1 ASP 396 H 0.14 0.07 0.26 -0.55 8.40 8.31 1u0hA1 ASP 396 HA 0.15 0.35 0.81 -0.75 4.63 5.18 1u0hA1 ASP 396 HB2 0.10 0.04 -0.29 -0.04 2.71 2.52 1u0hA1 ASP 396 HB3 0.08 -0.02 0.00 -0.04 2.70 2.73 1u0hA1 ILE 397 H 0.12 0.28 0.14 -0.55 8.25 8.24 1u0hA1 ILE 397 HA 0.14 0.12 0.50 -0.75 4.18 4.18 1u0hA1 ILE 397 HB 0.25 -0.14 0.22 -0.04 1.89 2.18 1u0hA1 ILE 397 HG12 0.14 0.14 0.21 -0.04 1.49 1.93 1u0hA1 ILE 397 HG13 0.11 -0.01 0.07 -0.04 1.21 1.33 1u0hA1 ILE 397 HG23 0.22 0.04 -0.08 -0.04 0.93 1.07 1u0hA1 ILE 397 HD13 0.06 0.00 -0.06 -0.04 0.88 0.85 1u0hA1 GLU 398 H 0.10 0.60 0.41 -0.55 8.60 9.16 1u0hA1 GLU 398 HA 0.08 -0.12 0.28 -0.75 4.29 3.79 1u0hA1 GLU 398 HB2 0.06 0.04 0.04 -0.04 2.09 2.19 1u0hA1 GLU 398 HB3 0.06 -0.01 0.08 -0.04 1.99 2.08 1u0hA1 GLU 398 HG2 0.04 -0.00 -0.16 -0.04 2.34 2.17 1u0hA1 GLU 398 HG3 0.04 -0.02 0.02 -0.04 2.34 2.34 1u0hA1 GLY 399 H 0.08 0.05 0.20 -0.55 8.43 8.21 1u0hA1 GLY 399 HA2 0.06 -0.08 0.42 -0.51 4.01 3.90 1u0hA1 GLY 399 HA3 0.04 0.16 0.48 -0.51 4.01 4.18 1u0hA1 PHE 400 H 0.21 0.04 0.15 -0.55 8.34 8.19 1u0hA1 PHE 400 HA 0.01 0.24 0.56 -0.75 4.62 4.68 1u0hA1 PHE 400 HB2 0.04 0.17 0.15 -0.04 3.15 3.48 1u0hA1 PHE 400 HB3 0.03 -0.10 0.15 -0.04 3.06 3.10 1u0hA1 PHE 400 HD2 0.02 0.03 -0.03 -0.04 7.28 7.25 1u0hA1 PHE 400 HE2 -0.01 0.04 -0.03 -0.04 7.38 7.34 1u0hA1 PHE 400 HZ 0.00 0.02 -0.07 -0.04 7.32 7.23 1u0hA1 THR 401 H 0.13 0.09 0.07 -0.55 8.28 8.03 1u0hA1 THR 401 HA -0.10 0.13 0.54 -0.75 4.39 4.20 1u0hA1 THR 401 HB 0.02 0.09 0.03 -0.04 4.32 4.41 1u0hA1 THR 401 HG23 0.14 0.01 0.03 -0.04 1.22 1.36 1u0hA1 SER 402 H -0.01 0.03 -0.46 -0.55 8.46 7.48 1u0hA1 SER 402 HA -0.02 0.08 0.34 -0.75 4.49 4.14 1u0hA1 SER 402 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 1u0hA1 SER 402 HB3 0.00 -0.14 0.08 -0.04 3.93 3.83 1u0hA1 LEU 403 H -0.14 0.16 -0.56 -0.55 8.37 7.29 1u0hA1 LEU 403 HA -0.09 0.18 0.78 -0.75 4.35 4.47 1u0hA1 LEU 403 HB2 -0.11 -0.01 0.03 -0.04 1.64 1.51 1u0hA1 LEU 403 HB3 -0.09 0.14 -0.01 -0.04 1.64 1.64 1u0hA1 LEU 403 HG -0.46 0.14 -0.03 -0.04 1.64 1.25 1u0hA1 LEU 403 HD13 -0.16 -0.03 -0.10 -0.04 0.93 0.60 1u0hA1 LEU 403 HD23 -0.09 0.02 0.13 -0.04 0.89 0.91 1u0hA1 ALA 404 H -0.28 0.17 -0.02 -0.55 8.40 7.73 1u0hA1 ALA 404 HA -0.27 0.04 0.45 -0.75 4.34 3.81 1u0hA1 ALA 404 HB3 -0.34 -0.02 0.14 -0.04 1.41 1.15 1u0hA1 SER 405 H -0.10 0.12 -0.93 -0.55 8.46 7.01 1u0hA1 SER 405 HA -0.04 0.17 0.83 -0.75 4.49 4.69 1u0hA1 SER 405 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.95 1u0hA1 SER 405 HB3 -0.03 0.03 -0.02 -0.04 3.93 3.87 1u0hA1 GLN 406 H -0.07 0.25 -0.15 -0.55 8.47 7.96 1u0hA1 GLN 406 HA -0.03 0.17 0.87 -0.75 4.36 4.61 1u0hA1 GLN 406 HB2 -0.05 0.08 0.04 -0.04 2.15 2.17 1u0hA1 GLN 406 HB3 -0.03 -0.03 0.09 -0.04 2.02 2.01 1u0hA1 GLN 406 HG2 -0.03 -0.02 0.00 -0.04 2.40 2.31 1u0hA1 GLN 406 HG3 -0.03 0.08 -0.27 -0.04 2.39 2.13 1u0hA1 GLN 406 HE21 -0.04 0.25 0.20 -0.04 6.97 7.34 1u0hA1 GLN 406 HE22 -0.03 -0.09 0.06 -0.04 7.69 7.59 1u0hA1 CYS 407 H -0.08 0.16 0.10 -0.55 8.50 8.14 1u0hA1 CYS 407 HA -0.04 0.13 0.81 -0.75 4.58 4.72 1u0hA1 CYS 407 HB2 -0.09 -0.01 0.04 -0.04 2.97 2.87 1u0hA1 CYS 407 HB3 -0.05 -0.12 -0.05 -0.04 2.97 2.71 1u0hA1 THR 408 H -0.03 0.13 0.16 -0.55 8.28 7.99 1u0hA1 THR 408 HA -0.02 0.14 0.35 -0.75 4.39 4.11 1u0hA1 THR 408 HB -0.01 -0.01 0.16 -0.04 4.32 4.42 1u0hA1 THR 408 HG23 -0.01 0.06 0.12 -0.04 1.22 1.35 1u0hA1 ALA 409 H -0.01 0.17 0.19 -0.55 8.40 8.21 1u0hA1 ALA 409 HA 0.00 0.18 0.42 -0.75 4.34 4.18 1u0hA1 ALA 409 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1u0hA1 GLN 410 H -0.00 0.03 -0.32 -0.55 8.47 7.63 1u0hA1 GLN 410 HA 0.01 0.14 0.56 -0.75 4.36 4.32 1u0hA1 GLN 410 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.14 1u0hA1 GLN 410 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 1u0hA1 GLN 410 HG2 0.01 0.02 -0.05 -0.04 2.40 2.33 1u0hA1 GLN 410 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 1u0hA1 GLN 410 HE21 0.00 0.04 -0.00 -0.04 6.97 6.97 1u0hA1 GLN 410 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 1u0hA1 GLU 411 H -0.01 0.07 -0.11 -0.55 8.60 8.00 1u0hA1 GLU 411 HA -0.02 0.04 0.36 -0.75 4.29 3.92 1u0hA1 GLU 411 HB2 -0.02 -0.06 0.15 -0.04 2.09 2.12 1u0hA1 GLU 411 HB3 -0.03 0.08 0.03 -0.04 1.99 2.03 1u0hA1 GLU 411 HG2 -0.03 0.07 -0.03 -0.04 2.34 2.30 1u0hA1 GLU 411 HG3 -0.02 -0.02 0.09 -0.04 2.34 2.34 1u0hA1 LEU 412 H -0.01 0.37 -0.62 -0.55 8.37 7.56 1u0hA1 LEU 412 HA -0.03 0.09 0.46 -0.75 4.35 4.11 1u0hA1 LEU 412 HB2 0.01 0.17 0.04 -0.04 1.64 1.83 1u0hA1 LEU 412 HB3 0.08 -0.06 -0.07 -0.04 1.64 1.56 1u0hA1 LEU 412 HG -0.10 0.05 -0.09 -0.04 1.64 1.46 1u0hA1 LEU 412 HD13 -0.12 -0.02 0.05 -0.04 0.93 0.79 1u0hA1 LEU 412 HD23 -0.33 -0.01 -0.09 -0.04 0.89 0.42 1u0hA1 VAL 413 H 0.02 0.31 -0.09 -0.55 8.24 7.93 1u0hA1 VAL 413 HA 0.05 0.03 0.43 -0.75 4.13 3.88 1u0hA1 VAL 413 HB 0.02 0.07 0.15 -0.04 2.12 2.32 1u0hA1 VAL 413 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.93 1u0hA1 VAL 413 HG23 0.04 0.08 0.14 -0.04 0.95 1.18 1u0hA1 MET 414 H -0.00 0.53 -0.16 -0.55 8.47 8.29 1u0hA1 MET 414 HA -0.01 0.06 0.47 -0.75 4.52 4.29 1u0hA1 MET 414 HB2 -0.02 0.08 0.05 -0.04 2.15 2.23 1u0hA1 MET 414 HB3 -0.02 -0.00 -0.01 -0.04 2.03 1.96 1u0hA1 MET 414 HG2 -0.00 -0.02 -0.05 -0.04 2.63 2.52 1u0hA1 MET 414 HG3 -0.00 0.26 -0.10 -0.04 2.56 2.68 1u0hA1 MET 414 HE3 -0.01 0.01 0.00 -0.04 2.10 2.06 1u0hA1 THR 415 H -0.03 0.54 -0.16 -0.55 8.28 8.08 1u0hA1 THR 415 HA -0.07 0.01 0.37 -0.75 4.39 3.94 1u0hA1 THR 415 HB -0.03 0.08 0.22 -0.04 4.32 4.54 1u0hA1 THR 415 HG23 -0.07 -0.02 -0.17 -0.04 1.22 0.92 1u0hA1 LEU 416 H -0.04 0.76 -0.15 -0.55 8.37 8.39 1u0hA1 LEU 416 HA -0.39 -0.01 0.38 -0.75 4.35 3.57 1u0hA1 LEU 416 HB2 0.04 0.21 0.12 -0.04 1.64 1.98 1u0hA1 LEU 416 HB3 -0.02 0.05 0.07 -0.04 1.64 1.70 1u0hA1 LEU 416 HG -0.19 -0.04 -0.07 -0.04 1.64 1.30 1u0hA1 LEU 416 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1u0hA1 LEU 416 HD23 0.11 0.01 -0.08 -0.04 0.89 0.89 1u0hA1 ASN 417 H -0.06 0.54 -0.25 -0.55 8.53 8.21 1u0hA1 ASN 417 HA 0.03 -0.02 0.37 -0.75 4.76 4.38 1u0hA1 ASN 417 HB2 0.02 0.01 0.12 -0.04 2.88 2.98 1u0hA1 ASN 417 HB3 -0.01 0.07 0.17 -0.04 2.79 2.98 1u0hA1 ASN 417 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.98 1u0hA1 ASN 417 HD22 0.04 -0.00 -0.00 -0.04 7.74 7.73 1u0hA1 GLU 418 H -0.09 0.81 -0.19 -0.55 8.60 8.59 1u0hA1 GLU 418 HA -0.05 -0.02 0.40 -0.75 4.29 3.86 1u0hA1 GLU 418 HB2 -0.06 0.09 0.09 -0.04 2.09 2.17 1u0hA1 GLU 418 HB3 -0.11 0.14 0.24 -0.04 1.99 2.23 1u0hA1 GLU 418 HG2 -0.05 -0.02 -0.02 -0.04 2.34 2.22 1u0hA1 GLU 418 HG3 -0.06 -0.04 -0.15 -0.04 2.34 2.04 1u0hA1 LEU 419 H -0.26 0.77 -0.05 -0.55 8.37 8.28 1u0hA1 LEU 419 HA -0.27 -0.03 0.31 -0.75 4.35 3.61 1u0hA1 LEU 419 HB2 -0.41 0.08 0.11 -0.04 1.64 1.37 1u0hA1 LEU 419 HB3 -0.92 0.16 0.22 -0.04 1.64 1.05 1u0hA1 LEU 419 HG -1.69 -0.07 -0.33 -0.04 1.64 -0.50 1u0hA1 LEU 419 HD13 -0.18 -0.01 -0.08 -0.04 0.93 0.62 1u0hA1 LEU 419 HD23 -0.64 0.00 -0.05 -0.04 0.89 0.16 1u0hA1 PHE 420 H -0.68 0.63 -0.00 -0.55 8.34 7.74 1u0hA1 PHE 420 HA -0.34 -0.09 0.35 -0.75 4.62 3.79 1u0hA1 PHE 420 HB2 -0.02 0.12 0.02 -0.04 3.15 3.23 1u0hA1 PHE 420 HB3 0.16 -0.08 0.04 -0.04 3.06 3.14 1u0hA1 PHE 420 HD2 -0.32 -0.06 -0.09 -0.04 7.28 6.77 1u0hA1 PHE 420 HE2 -0.00 0.09 -0.07 -0.04 7.38 7.36 1u0hA1 PHE 420 HZ 0.00 -0.04 -0.14 -0.04 7.32 7.11 1u0hA1 ALA 421 H -0.00 0.52 -0.67 -0.55 8.40 7.69 1u0hA1 ALA 421 HA 0.09 -0.02 0.46 -0.75 4.34 4.11 1u0hA1 ALA 421 HB3 0.02 0.08 0.15 -0.04 1.41 1.62 1u0hA1 ARG 422 H 0.02 0.55 0.04 -0.55 8.46 8.52 1u0hA1 ARG 422 HA 0.07 0.01 0.42 -0.75 4.34 4.09 1u0hA1 ARG 422 HB2 0.04 0.02 0.12 -0.04 1.90 2.04 1u0hA1 ARG 422 HB3 0.11 0.19 0.18 -0.04 1.80 2.23 1u0hA1 ARG 422 HG2 0.12 -0.03 -0.05 -0.04 1.67 1.67 1u0hA1 ARG 422 HG3 0.11 -0.08 -0.10 -0.04 1.67 1.55 1u0hA1 ARG 422 HD2 0.04 0.02 0.00 -0.04 3.22 3.24 1u0hA1 ARG 422 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.20 1u0hA1 PHE 423 H 0.26 0.49 -0.11 -0.55 8.34 8.44 1u0hA1 PHE 423 HA -0.08 -0.00 0.30 -0.75 4.62 4.08 1u0hA1 PHE 423 HB2 0.11 0.05 0.14 -0.04 3.15 3.41 1u0hA1 PHE 423 HB3 -0.50 -0.04 -0.12 -0.04 3.06 2.37 1u0hA1 PHE 423 HD2 -0.54 -0.04 -0.11 -0.04 7.28 6.55 1u0hA1 PHE 423 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.25 1u0hA1 PHE 423 HZ 0.01 0.04 -0.04 -0.04 7.32 7.30 1u0hA1 ASP 424 H 0.29 0.72 -0.10 -0.55 8.40 8.77 1u0hA1 ASP 424 HA 0.20 -0.08 0.32 -0.75 4.63 4.30 1u0hA1 ASP 424 HB2 0.13 0.22 0.14 -0.04 2.71 3.16 1u0hA1 ASP 424 HB3 0.09 -0.03 -0.01 -0.04 2.70 2.70 1u0hA1 LYS 425 H 0.10 0.37 -0.52 -0.55 8.42 7.81 1u0hA1 LYS 425 HA 0.03 0.01 0.41 -0.75 4.32 4.01 1u0hA1 LYS 425 HB2 0.05 0.22 0.21 -0.04 1.87 2.31 1u0hA1 LYS 425 HB3 0.02 -0.07 0.02 -0.04 1.79 1.73 1u0hA1 LYS 425 HG2 0.03 -0.07 0.03 -0.04 1.46 1.41 1u0hA1 LYS 425 HG3 0.05 0.28 0.11 -0.04 1.46 1.87 1u0hA1 LYS 425 HD2 0.04 -0.03 0.03 -0.04 1.69 1.69 1u0hA1 LYS 425 HD3 0.02 -0.05 0.00 -0.04 1.68 1.61 1u0hA1 LYS 425 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1u0hA1 LYS 425 HE3 0.04 0.09 -0.13 -0.04 2.99 2.94 1u0hA1 LEU 426 H 0.04 0.59 0.06 -0.55 8.37 8.51 1u0hA1 LEU 426 HA -0.03 -0.02 0.37 -0.75 4.35 3.92 1u0hA1 LEU 426 HB2 -0.09 0.12 0.15 -0.04 1.64 1.77 1u0hA1 LEU 426 HB3 -0.08 -0.09 0.03 -0.04 1.64 1.45 1u0hA1 LEU 426 HG 0.04 0.36 0.08 -0.04 1.64 2.08 1u0hA1 LEU 426 HD13 -0.06 -0.06 -0.19 -0.04 0.93 0.58 1u0hA1 LEU 426 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.81 1u0hA1 ALA 427 H 0.01 0.83 -0.24 -0.55 8.40 8.46 1u0hA1 ALA 427 HA -0.03 -0.08 0.22 -0.75 4.34 3.70 1u0hA1 ALA 427 HB3 0.07 0.03 -0.08 -0.04 1.41 1.40 1u0hA1 ALA 428 H 0.00 0.55 -0.11 -0.55 8.40 8.30 1u0hA1 ALA 428 HA -0.01 0.11 0.42 -0.75 4.34 4.11 1u0hA1 ALA 428 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 1u0hA1 GLU 429 H -0.05 0.41 -0.29 -0.55 8.60 8.13 1u0hA1 GLU 429 HA -0.12 0.04 0.52 -0.75 4.29 3.97 1u0hA1 GLU 429 HB2 -0.08 0.09 0.22 -0.04 2.09 2.28 1u0hA1 GLU 429 HB3 -0.09 -0.07 0.05 -0.04 1.99 1.83 1u0hA1 GLU 429 HG2 -0.04 -0.06 0.01 -0.04 2.34 2.21 1u0hA1 GLU 429 HG3 -0.03 0.47 0.08 -0.04 2.34 2.82 1u0hA1 ASN 430 H -0.12 0.56 0.04 -0.55 8.53 8.47 1u0hA1 ASN 430 HA -0.26 0.06 0.36 -0.75 4.76 4.17 1u0hA1 ASN 430 HB2 -0.06 0.01 0.05 -0.04 2.88 2.84 1u0hA1 ASN 430 HB3 -0.03 -0.02 0.19 -0.04 2.79 2.89 1u0hA1 ASN 430 HD21 -0.06 -0.07 -0.07 -0.04 7.03 6.79 1u0hA1 ASN 430 HD22 -0.08 -0.01 -0.15 -0.04 7.74 7.46 1u0hA1 HIS 431 H -0.31 0.38 -1.15 -0.55 8.41 6.78 1u0hA1 HIS 431 HA -0.01 0.11 0.30 -0.75 4.63 4.28 1u0hA1 HIS 431 HB2 -0.00 0.02 0.04 -0.04 3.26 3.28 1u0hA1 HIS 431 HB3 -0.01 -0.07 0.18 -0.04 3.20 3.26 1u0hA1 HIS 431 HD2 -0.00 -0.06 -0.16 -0.04 6.97 6.70 1u0hA1 HIS 431 HE1 -0.01 -0.05 0.05 -0.04 7.75 7.70 1u0hA1 CYS 432 H -0.01 0.37 -0.43 -0.55 8.50 7.88 1u0hA1 CYS 432 HA 0.02 0.07 0.53 -0.75 4.58 4.45 1u0hA1 CYS 432 HB2 -0.00 0.12 -0.02 -0.04 2.97 3.02 1u0hA1 CYS 432 HB3 0.01 -0.27 -0.03 -0.04 2.97 2.64 1u0hA1 LEU 433 H -0.01 -0.08 0.07 -0.55 8.37 7.81 1u0hA1 LEU 433 HA -0.01 0.11 0.65 -0.75 4.35 4.34 1u0hA1 LEU 433 HB2 -0.02 0.20 -0.19 -0.04 1.64 1.59 1u0hA1 LEU 433 HB3 -0.01 0.01 0.05 -0.04 1.64 1.65 1u0hA1 LEU 433 HG 0.03 0.02 -0.31 -0.04 1.64 1.35 1u0hA1 LEU 433 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.78 1u0hA1 LEU 433 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.64 1u0hA1 ARG 434 H -0.01 0.15 0.01 -0.55 8.46 8.05 1u0hA1 ARG 434 HA -0.21 -0.05 0.37 -0.75 4.34 3.70 1u0hA1 ARG 434 HB2 0.04 -0.03 0.05 -0.04 1.90 1.91 1u0hA1 ARG 434 HB3 -0.10 0.05 0.04 -0.04 1.80 1.75 1u0hA1 ARG 434 HG2 -0.89 -0.04 -0.08 -0.04 1.67 0.62 1u0hA1 ARG 434 HG3 -0.29 -0.00 -0.09 -0.04 1.67 1.25 1u0hA1 ARG 434 HD2 -0.34 0.08 -0.86 -0.04 3.22 2.06 1u0hA1 ARG 434 HD3 -0.43 -0.09 -0.34 -0.04 3.22 2.32 1u0hA1 ILE 435 H -0.56 0.39 0.46 -0.55 8.25 7.98 1u0hA1 ILE 435 HA -0.16 0.17 0.86 -0.75 4.18 4.30 1u0hA1 ILE 435 HB -1.19 0.08 0.19 -0.04 1.89 0.93 1u0hA1 ILE 435 HG12 -0.18 0.00 -0.15 -0.04 1.49 1.13 1u0hA1 ILE 435 HG13 -0.30 0.07 0.10 -0.04 1.21 1.05 1u0hA1 ILE 435 HG23 -0.50 -0.01 -0.14 -0.04 0.93 0.24 1u0hA1 ILE 435 HD13 -0.22 -0.03 -0.30 -0.04 0.88 0.29 1u0hA1 LYS 436 H -0.87 0.28 0.31 -0.55 8.42 7.60 1u0hA1 LYS 436 HA -0.29 0.08 0.53 -0.75 4.32 3.88 1u0hA1 LYS 436 HB2 -0.31 0.28 -0.29 -0.04 1.87 1.51 1u0hA1 LYS 436 HB3 -0.30 -0.09 -0.07 -0.04 1.79 1.29 1u0hA1 LYS 436 HG2 -0.09 0.00 -0.11 -0.04 1.46 1.22 1u0hA1 LYS 436 HG3 -0.11 0.02 0.12 -0.04 1.46 1.45 1u0hA1 LYS 436 HD2 0.02 -0.08 -0.07 -0.04 1.69 1.52 1u0hA1 LYS 436 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.58 1u0hA1 LYS 436 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.89 1u0hA1 LYS 436 HE3 -0.13 0.10 -0.05 -0.04 2.99 2.86 1u0hA1 ILE 437 H -0.22 0.23 0.15 -0.55 8.25 7.87 1u0hA1 ILE 437 HA -0.41 0.21 1.05 -0.75 4.18 4.28 1u0hA1 ILE 437 HB -0.19 -0.01 0.13 -0.04 1.89 1.79 1u0hA1 ILE 437 HG12 -0.85 0.00 -0.05 -0.04 1.49 0.55 1u0hA1 ILE 437 HG13 -0.46 -0.06 -0.20 -0.04 1.21 0.45 1u0hA1 ILE 437 HG23 -0.28 -0.02 -0.19 -0.04 0.93 0.39 1u0hA1 ILE 437 HD13 -0.17 0.01 -0.06 -0.04 0.88 0.63 1u0hA1 LEU 438 H -0.10 0.79 0.14 -0.55 8.37 8.65 1u0hA1 LEU 438 HA -0.02 0.15 0.92 -0.75 4.35 4.64 1u0hA1 LEU 438 HB2 0.01 0.02 0.23 -0.04 1.64 1.86 1u0hA1 LEU 438 HB3 -0.00 -0.04 0.08 -0.04 1.64 1.65 1u0hA1 LEU 438 HG 0.08 0.00 -0.27 -0.04 1.64 1.41 1u0hA1 LEU 438 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1u0hA1 LEU 438 HD23 0.02 0.04 -0.07 -0.04 0.89 0.83 1u0hA1 GLY 439 H -0.01 0.21 -0.03 -0.55 8.43 8.06 1u0hA1 GLY 439 HA2 -0.04 0.06 0.32 -0.51 4.01 3.85 1u0hA1 GLY 439 HA3 -0.11 -0.00 0.46 -0.51 4.01 3.85 1u0hA1 ASP 440 H -0.26 0.12 0.27 -0.55 8.40 7.98 1u0hA1 ASP 440 HA 0.09 0.17 0.61 -0.75 4.63 4.74 1u0hA1 ASP 440 HB2 -0.06 -0.17 0.25 -0.04 2.71 2.68 1u0hA1 ASP 440 HB3 -1.00 0.04 0.12 -0.04 2.70 1.82 1u0hA1 CYS 441 H 0.01 0.64 -0.14 -0.55 8.50 8.46 1u0hA1 CYS 441 HA 0.14 0.44 1.05 -0.75 4.58 5.46 1u0hA1 CYS 441 HB2 0.05 -0.09 0.11 -0.04 2.97 3.00 1u0hA1 CYS 441 HB3 0.03 0.06 0.26 -0.04 2.97 3.28 1u0hA1 TYR 442 H 0.24 0.42 0.27 -0.55 8.29 8.67 1u0hA1 TYR 442 HA -0.24 0.17 0.94 -0.75 4.56 4.68 1u0hA1 TYR 442 HB2 -0.43 0.03 -0.09 -0.04 3.06 2.53 1u0hA1 TYR 442 HB3 0.18 -0.03 0.06 -0.04 2.98 3.15 1u0hA1 TYR 442 HD2 -0.45 0.01 -0.38 -0.04 7.15 6.29 1u0hA1 TYR 442 HE2 -0.01 -0.00 -0.16 -0.04 6.85 6.64 1u0hA1 TYR 443 H -0.53 0.38 0.29 -0.55 8.29 7.88 1u0hA1 TYR 443 HA -0.16 0.15 0.82 -0.75 4.56 4.62 1u0hA1 TYR 443 HB2 -1.37 0.26 0.24 -0.04 3.06 2.15 1u0hA1 TYR 443 HB3 -1.00 -0.08 -0.06 -0.04 2.98 1.80 1u0hA1 TYR 443 HD2 -0.53 0.05 -0.09 -0.04 7.15 6.54 1u0hA1 TYR 443 HE2 -0.25 -0.03 -0.06 -0.04 6.85 6.46 1u0hA1 CYS 444 H -0.02 0.28 0.20 -0.55 8.50 8.40 1u0hA1 CYS 444 HA -0.25 0.21 0.96 -0.75 4.58 4.75 1u0hA1 CYS 444 HB2 -0.02 -0.12 -0.38 -0.04 2.97 2.41 1u0hA1 CYS 444 HB3 0.12 -0.07 -0.23 -0.04 2.97 2.75 1u0hA1 VAL 445 H -0.04 0.25 0.25 -0.55 8.24 8.15 1u0hA1 VAL 445 HA -0.00 0.07 0.80 -0.75 4.13 4.24 1u0hA1 VAL 445 HB -0.03 0.01 -0.16 -0.04 2.12 1.90 1u0hA1 VAL 445 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.70 1u0hA1 VAL 445 HG23 -0.03 0.10 -0.12 -0.04 0.95 0.86 1u0hA1 SER 446 H 0.00 0.62 0.42 -0.55 8.46 8.95 1u0hA1 SER 446 HA 0.01 0.37 1.08 -0.75 4.49 5.19 1u0hA1 SER 446 HB2 0.03 -0.08 -0.03 -0.04 3.95 3.83 1u0hA1 SER 446 HB3 0.05 0.04 0.19 -0.04 3.93 4.16 1u0hA1 GLY 447 H -0.00 0.36 0.24 -0.55 8.43 8.49 1u0hA1 GLY 447 HA2 -0.04 -0.07 0.49 -0.51 4.01 3.88 1u0hA1 GLY 447 HA3 -0.12 0.19 0.99 -0.51 4.01 4.55 1u0hA1 LEU 448 H -0.05 0.14 -0.13 -0.55 8.37 7.78 1u0hA1 LEU 448 HA -0.16 0.21 0.33 -0.75 4.35 3.98 1u0hA1 LEU 448 HB2 -0.05 -0.01 -0.21 -0.04 1.64 1.33 1u0hA1 LEU 448 HB3 -0.09 0.01 -0.05 -0.04 1.64 1.47 1u0hA1 LEU 448 HG -0.19 -0.05 -0.51 -0.04 1.64 0.84 1u0hA1 LEU 448 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 1u0hA1 LEU 448 HD23 -0.90 0.08 -0.06 -0.04 0.89 -0.03 1u0hA1 PRO 449 HA -0.12 0.05 0.31 -0.51 4.44 4.17 1u0hA1 PRO 449 HB2 -0.06 0.02 -0.04 -0.04 2.28 2.16 1u0hA1 PRO 449 HB3 -0.10 0.04 0.07 -0.04 2.02 1.98 1u0hA1 PRO 449 HG2 -0.04 -0.09 0.10 -0.04 2.03 1.96 1u0hA1 PRO 449 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 1u0hA1 PRO 449 HD2 -0.03 0.18 0.23 -0.04 3.68 4.01 1u0hA1 PRO 449 HD3 -0.06 0.12 0.26 -0.04 3.65 3.93 1u0hA1 GLU 450 H -0.05 0.20 -0.05 -0.55 8.60 8.16 1u0hA1 GLU 450 HA -0.02 0.09 0.70 -0.75 4.29 4.30 1u0hA1 GLU 450 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 1u0hA1 GLU 450 HB3 -0.03 0.01 0.00 -0.04 1.99 1.93 1u0hA1 GLU 450 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.34 1u0hA1 GLU 450 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1u0hA1 ALA 451 H -0.02 0.09 0.15 -0.55 8.40 8.07 1u0hA1 ALA 451 HA -0.06 0.37 0.46 -0.75 4.34 4.35 1u0hA1 ALA 451 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.49 1u0hA1 ARG 452 H -0.03 0.18 0.24 -0.55 8.46 8.30 1u0hA1 ARG 452 HA -0.02 0.16 0.91 -0.75 4.34 4.63 1u0hA1 ARG 452 HB2 -0.06 0.15 0.03 -0.04 1.90 1.97 1u0hA1 ARG 452 HB3 -0.02 -0.03 0.18 -0.04 1.80 1.90 1u0hA1 ARG 452 HG2 -0.02 -0.61 -0.27 -0.04 1.67 0.73 1u0hA1 ARG 452 HG3 -0.08 0.07 0.02 -0.04 1.67 1.64 1u0hA1 ARG 452 HD2 -0.05 0.02 -0.10 -0.04 3.22 3.05 1u0hA1 ARG 452 HD3 -0.14 -0.01 -0.06 -0.04 3.22 2.97 1u0hA1 ALA 453 H 0.01 0.25 0.12 -0.55 8.40 8.24 1u0hA1 ALA 453 HA 0.14 0.12 0.36 -0.75 4.34 4.21 1u0hA1 ALA 453 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1u0hA1 ASP 454 H -0.00 0.05 -0.71 -0.55 8.40 7.19 1u0hA1 ASP 454 HA -0.01 0.17 0.64 -0.75 4.63 4.67 1u0hA1 ASP 454 HB2 -0.05 0.03 0.02 -0.04 2.71 2.67 1u0hA1 ASP 454 HB3 -0.05 0.06 0.01 -0.04 2.70 2.68 1u0hA1 HIS 455 H 0.05 0.42 -0.45 -0.55 8.41 7.89 1u0hA1 HIS 455 HA -0.03 0.01 0.23 -0.75 4.63 4.08 1u0hA1 HIS 455 HB2 -0.11 -0.14 -0.07 -0.04 3.26 2.90 1u0hA1 HIS 455 HB3 -0.10 0.19 0.08 -0.04 3.20 3.33 1u0hA1 HIS 455 HD2 -0.15 0.08 -0.02 -0.04 6.97 6.84 1u0hA1 HIS 455 HE1 -1.82 -0.04 -0.21 -0.04 7.75 5.63 1u0hA1 ALA 456 H -0.36 0.14 -0.67 -0.55 8.40 6.96 1u0hA1 ALA 456 HA -0.17 0.05 0.45 -0.75 4.34 3.92 1u0hA1 ALA 456 HB3 -0.18 0.01 -0.11 -0.04 1.41 1.09 1u0hA1 HIS 457 H 0.23 0.22 0.02 -0.55 8.41 8.34 1u0hA1 HIS 457 HA -0.08 0.04 0.37 -0.75 4.63 4.20 1u0hA1 HIS 457 HB2 0.02 0.07 0.07 -0.04 3.26 3.39 1u0hA1 HIS 457 HB3 0.07 0.01 0.02 -0.04 3.20 3.25 1u0hA1 HIS 457 HD2 0.31 0.01 -0.00 -0.04 6.97 7.24 1u0hA1 HIS 457 HE1 0.03 0.06 -0.03 -0.04 7.75 7.77 1u0hA1 CYS 458 H 0.08 0.35 -0.26 -0.55 8.50 8.13 1u0hA1 CYS 458 HA 0.08 0.07 0.35 -0.75 4.58 4.32 1u0hA1 CYS 458 HB2 0.05 -0.08 0.01 -0.04 2.97 2.92 1u0hA1 CYS 458 HB3 0.07 0.23 -0.04 -0.04 2.97 3.19 1u0hA1 CYS 459 H -0.00 0.31 -0.23 -0.55 8.50 8.03 1u0hA1 CYS 459 HA -0.02 0.01 0.32 -0.75 4.58 4.15 1u0hA1 CYS 459 HB2 -0.02 0.13 -0.01 -0.04 2.97 3.03 1u0hA1 CYS 459 HB3 -0.00 -0.02 -0.17 -0.04 2.97 2.74 1u0hA1 VAL 460 H -0.09 0.34 -0.32 -0.55 8.24 7.63 1u0hA1 VAL 460 HA -0.13 0.01 0.29 -0.75 4.13 3.55 1u0hA1 VAL 460 HB -0.29 0.12 0.09 -0.04 2.12 1.99 1u0hA1 VAL 460 HG13 -0.68 -0.01 -0.11 -0.04 0.97 0.13 1u0hA1 VAL 460 HG23 -0.29 0.08 -0.04 -0.04 0.95 0.65 1u0hA1 GLU 461 H -0.03 0.75 -0.16 -0.55 8.60 8.62 1u0hA1 GLU 461 HA 0.01 0.01 0.45 -0.75 4.29 4.01 1u0hA1 GLU 461 HB2 0.01 0.21 0.21 -0.04 2.09 2.48 1u0hA1 GLU 461 HB3 0.01 -0.07 0.01 -0.04 1.99 1.89 1u0hA1 GLU 461 HG2 0.09 0.19 0.01 -0.04 2.34 2.60 1u0hA1 GLU 461 HG3 0.08 -0.03 -0.03 -0.04 2.34 2.31 1u0hA1 MET 462 H -0.04 0.82 0.02 -0.55 8.47 8.72 1u0hA1 MET 462 HA -0.10 -0.03 0.28 -0.75 4.52 3.91 1u0hA1 MET 462 HB2 -0.05 0.13 0.03 -0.04 2.15 2.23 1u0hA1 MET 462 HB3 -0.06 0.08 0.09 -0.04 2.03 2.10 1u0hA1 MET 462 HG2 -0.06 -0.07 -0.15 -0.04 2.63 2.32 1u0hA1 MET 462 HG3 -0.17 -0.04 -0.24 -0.04 2.56 2.07 1u0hA1 MET 462 HE3 -0.28 -0.02 -0.05 -0.04 2.10 1.71 1u0hA1 GLY 463 H -0.06 0.92 -0.25 -0.55 8.43 8.48 1u0hA1 GLY 463 HA2 -0.09 -0.07 0.28 -0.51 4.01 3.62 1u0hA1 GLY 463 HA3 -0.05 0.05 0.21 -0.51 4.01 3.71 1u0hA1 MET 464 H -0.05 0.49 -0.32 -0.55 8.47 8.04 1u0hA1 MET 464 HA -0.01 -0.00 0.41 -0.75 4.52 4.16 1u0hA1 MET 464 HB2 -0.01 0.21 0.30 -0.04 2.15 2.62 1u0hA1 MET 464 HB3 0.01 -0.10 0.04 -0.04 2.03 1.94 1u0hA1 MET 464 HG2 -0.01 0.42 0.11 -0.04 2.63 3.11 1u0hA1 MET 464 HG3 0.08 -0.08 0.01 -0.04 2.56 2.53 1u0hA1 MET 464 HE3 0.06 -0.01 0.01 -0.04 2.10 2.12 1u0hA1 ASP 465 H -0.07 0.63 -0.02 -0.55 8.40 8.40 1u0hA1 ASP 465 HA -0.04 -0.02 0.42 -0.75 4.63 4.23 1u0hA1 ASP 465 HB2 -0.13 0.11 0.13 -0.04 2.71 2.78 1u0hA1 ASP 465 HB3 -0.09 -0.07 -0.01 -0.04 2.70 2.48 1u0hA1 MET 466 H -0.24 0.74 -0.08 -0.55 8.47 8.34 1u0hA1 MET 466 HA -0.52 -0.06 0.32 -0.75 4.52 3.50 1u0hA1 MET 466 HB2 -0.26 0.16 0.00 -0.04 2.15 2.01 1u0hA1 MET 466 HB3 -0.48 -0.10 -0.02 -0.04 2.03 1.39 1u0hA1 MET 466 HG2 -1.61 -0.10 -0.06 -0.04 2.63 0.82 1u0hA1 MET 466 HG3 -0.54 0.21 -0.01 -0.04 2.56 2.19 1u0hA1 MET 466 HE3 -0.50 -0.01 -0.16 -0.04 2.10 1.39 1u0hA1 ILE 467 H -0.07 0.44 -0.61 -0.55 8.25 7.46 1u0hA1 ILE 467 HA 0.02 -0.05 0.50 -0.75 4.18 3.89 1u0hA1 ILE 467 HB -0.01 0.28 0.26 -0.04 1.89 2.38 1u0hA1 ILE 467 HG12 -0.02 0.47 0.08 -0.04 1.49 1.97 1u0hA1 ILE 467 HG13 0.01 0.00 -0.04 -0.04 1.21 1.14 1u0hA1 ILE 467 HG23 0.02 -0.03 -0.04 -0.04 0.93 0.84 1u0hA1 ILE 467 HD13 0.02 -0.06 -0.11 -0.04 0.88 0.69 1u0hA1 GLU 468 H -0.00 0.42 0.10 -0.55 8.60 8.56 1u0hA1 GLU 468 HA 0.02 0.05 0.47 -0.75 4.29 4.08 1u0hA1 GLU 468 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 1u0hA1 GLU 468 HB3 0.01 0.03 0.13 -0.04 1.99 2.11 1u0hA1 GLU 468 HG2 0.02 -0.06 -0.03 -0.04 2.34 2.23 1u0hA1 GLU 468 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1u0hA1 ALA 469 H 0.02 0.76 -0.01 -0.55 8.40 8.63 1u0hA1 ALA 469 HA 0.07 -0.01 0.35 -0.75 4.34 4.00 1u0hA1 ALA 469 HB3 0.18 0.00 0.01 -0.04 1.41 1.57 1u0hA1 ILE 470 H 0.16 0.51 -0.20 -0.55 8.25 8.18 1u0hA1 ILE 470 HA 0.07 -0.04 0.30 -0.75 4.18 3.76 1u0hA1 ILE 470 HB 0.23 0.02 0.09 -0.04 1.89 2.19 1u0hA1 ILE 470 HG12 0.04 -0.03 -0.02 -0.04 1.49 1.44 1u0hA1 ILE 470 HG13 0.10 -0.05 -0.15 -0.04 1.21 1.07 1u0hA1 ILE 470 HG23 0.08 0.02 0.06 -0.04 0.93 1.06 1u0hA1 ILE 470 HD13 0.05 -0.02 -0.36 -0.04 0.88 0.50 1u0hA1 SER 471 H 0.05 0.37 -0.51 -0.55 8.46 7.83 1u0hA1 SER 471 HA 0.02 0.05 0.50 -0.75 4.49 4.31 1u0hA1 SER 471 HB2 0.03 0.19 0.25 -0.04 3.95 4.38 1u0hA1 SER 471 HB3 0.02 -0.07 0.05 -0.04 3.93 3.89 1u0hA1 LEU 472 H 0.03 0.54 0.01 -0.55 8.37 8.40 1u0hA1 LEU 472 HA 0.01 0.04 0.47 -0.75 4.35 4.11 1u0hA1 LEU 472 HB2 0.02 0.11 0.21 -0.04 1.64 1.94 1u0hA1 LEU 472 HB3 0.01 -0.06 0.05 -0.04 1.64 1.61 1u0hA1 LEU 472 HG 0.02 0.20 0.03 -0.04 1.64 1.86 1u0hA1 LEU 472 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1u0hA1 LEU 472 HD23 0.01 -0.02 0.00 -0.04 0.89 0.85 1u0hA1 VAL 473 H 0.01 0.46 -0.05 -0.55 8.24 8.12 1u0hA1 VAL 473 HA -0.02 0.00 0.47 -0.75 4.13 3.84 1u0hA1 VAL 473 HB -0.04 0.09 0.01 -0.04 2.12 2.15 1u0hA1 VAL 473 HG13 -0.06 -0.01 0.02 -0.04 0.97 0.88 1u0hA1 VAL 473 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 1u0hA1 ARG 474 H 0.01 0.29 -0.61 -0.55 8.46 7.59 1u0hA1 ARG 474 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 1u0hA1 ARG 474 HB2 0.02 0.10 0.15 -0.04 1.90 2.12 1u0hA1 ARG 474 HB3 0.01 0.24 0.22 -0.04 1.80 2.23 1u0hA1 ARG 474 HG2 0.00 -0.04 -0.03 -0.04 1.67 1.56 1u0hA1 ARG 474 HG3 0.01 -0.02 0.24 -0.04 1.67 1.86 1u0hA1 ARG 474 HD2 0.02 0.23 0.16 -0.04 3.22 3.58 1u0hA1 ARG 474 HD3 0.01 -0.01 0.07 -0.04 3.22 3.26 1u0hA1 GLU 475 H -0.00 0.36 -0.56 -0.55 8.60 7.85 1u0hA1 GLU 475 HA -0.00 0.08 0.55 -0.75 4.29 4.16 1u0hA1 GLU 475 HB2 -0.00 -0.00 0.18 -0.04 2.09 2.23 1u0hA1 GLU 475 HB3 -0.00 -0.06 0.06 -0.04 1.99 1.95 1u0hA1 GLU 475 HG2 0.00 -0.06 0.05 -0.04 2.34 2.28 1u0hA1 GLU 475 HG3 0.00 0.27 0.22 -0.04 2.34 2.80 1u0hA1 MET 476 H -0.01 0.21 0.06 -0.55 8.47 8.18 1u0hA1 MET 476 HA -0.01 0.04 0.41 -0.75 4.52 4.20 1u0hA1 MET 476 HB2 -0.02 0.06 0.14 -0.04 2.15 2.28 1u0hA1 MET 476 HB3 -0.02 -0.03 0.05 -0.04 2.03 2.00 1u0hA1 MET 476 HG2 -0.01 -0.03 0.03 -0.04 2.63 2.58 1u0hA1 MET 476 HG3 -0.01 -0.01 0.05 -0.04 2.56 2.55 1u0hA1 MET 476 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 1u0hA1 THR 477 H -0.02 0.44 -0.42 -0.55 8.28 7.73 1u0hA1 THR 477 HA -0.03 -0.01 0.42 -0.75 4.39 4.01 1u0hA1 THR 477 HB -0.04 -0.07 0.01 -0.04 4.32 4.18 1u0hA1 THR 477 HG23 -0.04 0.09 -0.02 -0.04 1.22 1.21 1u0hA1 GLY 478 H -0.02 0.37 -0.59 -0.55 8.43 7.65 1u0hA1 GLY 478 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 1u0hA1 GLY 478 HA3 -0.02 -0.03 0.34 -0.51 4.01 3.79 1u0hA1 VAL 479 H -0.02 0.33 -0.23 -0.55 8.24 7.77 1u0hA1 VAL 479 HA -0.02 0.06 0.62 -0.75 4.13 4.04 1u0hA1 VAL 479 HB -0.04 0.14 -0.23 -0.04 2.12 1.96 1u0hA1 VAL 479 HG13 -0.05 -0.03 -0.24 -0.04 0.97 0.62 1u0hA1 VAL 479 HG23 -0.04 0.00 0.01 -0.04 0.95 0.89 1u0hA1 ASN 480 H -0.01 0.11 0.10 -0.55 8.53 8.18 1u0hA1 ASN 480 HA 0.00 0.05 0.50 -0.75 4.76 4.56 1u0hA1 ASN 480 HB2 0.00 0.01 0.01 -0.04 2.88 2.86 1u0hA1 ASN 480 HB3 -0.00 -0.01 0.11 -0.04 2.79 2.85 1u0hA1 ASN 480 HD21 -0.00 -0.04 0.02 -0.04 7.03 6.97 1u0hA1 ASN 480 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 1u0hA1 VAL 481 H 0.01 0.26 0.32 -0.55 8.24 8.28 1u0hA1 VAL 481 HA 0.03 0.27 0.75 -0.75 4.13 4.42 1u0hA1 VAL 481 HB 0.05 -0.10 0.01 -0.04 2.12 2.03 1u0hA1 VAL 481 HG13 0.01 0.02 -0.27 -0.04 0.97 0.68 1u0hA1 VAL 481 HG23 0.01 0.06 -0.03 -0.04 0.95 0.95 1u0hA1 ASN 482 H 0.06 0.38 0.19 -0.55 8.53 8.61 1u0hA1 ASN 482 HA 0.05 0.09 0.50 -0.75 4.76 4.65 1u0hA1 ASN 482 HB2 0.03 0.06 -0.38 -0.04 2.88 2.55 1u0hA1 ASN 482 HB3 0.04 -0.06 -0.05 -0.04 2.79 2.68 1u0hA1 ASN 482 HD21 0.02 0.02 -0.00 -0.04 7.03 7.03 1u0hA1 ASN 482 HD22 0.02 0.00 -0.04 -0.04 7.74 7.69 1u0hA1 MET 483 H 0.07 0.18 0.23 -0.55 8.47 8.40 1u0hA1 MET 483 HA 0.11 0.32 0.93 -0.75 4.52 5.12 1u0hA1 MET 483 HB2 0.07 0.05 0.07 -0.04 2.15 2.30 1u0hA1 MET 483 HB3 0.09 -0.02 -0.07 -0.04 2.03 1.98 1u0hA1 MET 483 HG2 0.17 -0.03 -0.05 -0.04 2.63 2.68 1u0hA1 MET 483 HG3 0.22 0.07 -0.07 -0.04 2.56 2.74 1u0hA1 MET 483 HE3 0.49 0.00 -0.14 -0.04 2.10 2.41 1u0hA1 ARG 484 H 0.10 0.11 0.28 -0.55 8.46 8.40 1u0hA1 ARG 484 HA 0.05 0.27 0.81 -0.75 4.34 4.71 1u0hA1 ARG 484 HB2 0.06 -0.06 -0.03 -0.04 1.90 1.83 1u0hA1 ARG 484 HB3 0.07 -0.06 0.18 -0.04 1.80 1.95 1u0hA1 ARG 484 HG2 0.04 0.19 -0.14 -0.04 1.67 1.71 1u0hA1 ARG 484 HG3 0.03 -0.04 -0.40 -0.04 1.67 1.22 1u0hA1 ARG 484 HD2 0.02 0.17 -0.13 -0.04 3.22 3.23 1u0hA1 ARG 484 HD3 0.03 -0.12 -0.11 -0.04 3.22 2.99 1u0hA1 VAL 485 H 0.06 0.40 0.18 -0.55 8.24 8.33 1u0hA1 VAL 485 HA 0.10 0.36 1.11 -0.75 4.13 4.94 1u0hA1 VAL 485 HB 0.05 -0.06 0.11 -0.04 2.12 2.19 1u0hA1 VAL 485 HG13 0.05 0.01 -0.03 -0.04 0.97 0.95 1u0hA1 VAL 485 HG23 0.02 0.01 -0.11 -0.04 0.95 0.83 1u0hA1 GLY 486 H 0.14 0.49 0.44 -0.55 8.43 8.94 1u0hA1 GLY 486 HA2 0.13 0.23 0.82 -0.51 4.01 4.68 1u0hA1 GLY 486 HA3 0.10 -0.04 0.23 -0.51 4.01 3.79 1u0hA1 ILE 487 H 0.07 0.61 0.32 -0.55 8.25 8.71 1u0hA1 ILE 487 HA 0.13 0.42 1.22 -0.75 4.18 5.19 1u0hA1 ILE 487 HB 0.05 -0.05 0.04 -0.04 1.89 1.88 1u0hA1 ILE 487 HG12 0.06 0.03 -0.15 -0.04 1.49 1.39 1u0hA1 ILE 487 HG13 0.06 -0.07 -0.62 -0.04 1.21 0.54 1u0hA1 ILE 487 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 1u0hA1 ILE 487 HD13 -0.01 -0.02 -0.30 -0.04 0.88 0.50 1u0hA1 HIS 488 H 0.16 0.61 0.39 -0.55 8.41 9.01 1u0hA1 HIS 488 HA 0.05 -0.02 0.89 -0.75 4.63 4.79 1u0hA1 HIS 488 HB2 0.02 0.05 -0.18 -0.04 3.26 3.11 1u0hA1 HIS 488 HB3 0.04 0.04 0.03 -0.04 3.20 3.27 1u0hA1 HIS 488 HD2 0.03 0.19 -0.02 -0.04 6.97 7.13 1u0hA1 HIS 488 HE1 0.06 0.01 0.06 -0.04 7.75 7.84 1u0hA1 SER 489 H -0.42 0.10 0.10 -0.55 8.46 7.70 1u0hA1 SER 489 HA -0.15 0.31 1.11 -0.75 4.49 5.01 1u0hA1 SER 489 HB2 0.24 -0.01 -0.20 -0.04 3.95 3.95 1u0hA1 SER 489 HB3 0.02 0.10 -0.11 -0.04 3.93 3.90 1u0hA1 GLY 490 H -0.16 0.64 0.22 -0.55 8.43 8.59 1u0hA1 GLY 490 HA2 0.00 0.10 0.50 -0.51 4.01 4.10 1u0hA1 GLY 490 HA3 -0.07 -0.05 0.40 -0.51 4.01 3.78 1u0hA1 ARG 491 H 0.01 0.11 0.21 -0.55 8.46 8.24 1u0hA1 ARG 491 HA -0.04 0.35 1.06 -0.75 4.34 4.95 1u0hA1 ARG 491 HB2 -0.05 0.10 -0.02 -0.04 1.90 1.89 1u0hA1 ARG 491 HB3 -0.02 -0.09 0.07 -0.04 1.80 1.72 1u0hA1 ARG 491 HG2 -0.01 0.05 0.03 -0.04 1.67 1.70 1u0hA1 ARG 491 HG3 0.01 -0.13 0.15 -0.04 1.67 1.66 1u0hA1 ARG 491 HD2 -0.02 -0.02 -0.36 -0.04 3.22 2.78 1u0hA1 ARG 491 HD3 -0.08 0.08 -0.09 -0.04 3.22 3.09 1u0hA1 VAL 492 H -0.01 0.67 0.21 -0.55 8.24 8.55 1u0hA1 VAL 492 HA 0.05 0.11 0.83 -0.75 4.13 4.36 1u0hA1 VAL 492 HB 0.06 -0.14 -0.02 -0.04 2.12 1.97 1u0hA1 VAL 492 HG13 0.01 0.01 -0.42 -0.04 0.97 0.53 1u0hA1 VAL 492 HG23 0.07 0.07 -0.20 -0.04 0.95 0.84 1u0hA1 HIS 493 H 0.21 0.17 0.10 -0.55 8.41 8.34 1u0hA1 HIS 493 HA 0.11 0.15 0.62 -0.75 4.63 4.76 1u0hA1 HIS 493 HB2 0.19 0.35 0.18 -0.04 3.26 3.95 1u0hA1 HIS 493 HB3 0.22 -0.02 0.02 -0.04 3.20 3.38 1u0hA1 HIS 493 HD2 0.05 -0.05 -0.08 -0.04 6.97 6.85 1u0hA1 HIS 493 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 1u0hA1 CYS 494 H 0.27 0.56 0.23 -0.55 8.50 9.02 1u0hA1 CYS 494 HA 0.11 0.22 1.24 -0.75 4.58 5.39 1u0hA1 CYS 494 HB2 -0.38 0.14 0.20 -0.04 2.97 2.90 1u0hA1 CYS 494 HB3 -0.02 -0.12 -0.01 -0.04 2.97 2.78 1u0hA1 GLY 495 H -0.15 0.48 0.33 -0.55 8.43 8.54 1u0hA1 GLY 495 HA2 0.37 0.01 0.37 -0.51 4.01 4.26 1u0hA1 GLY 495 HA3 0.24 0.32 0.93 -0.51 4.01 4.99 1u0hA1 VAL 496 H -0.03 0.47 0.20 -0.55 8.24 8.33 1u0hA1 VAL 496 HA 0.11 0.18 0.73 -0.75 4.13 4.39 1u0hA1 VAL 496 HB -1.08 0.02 -0.06 -0.04 2.12 0.96 1u0hA1 VAL 496 HG13 -0.08 0.02 -0.42 -0.04 0.97 0.44 1u0hA1 VAL 496 HG23 -1.36 0.01 -0.04 -0.04 0.95 -0.49 1u0hA1 LEU 497 H -0.01 0.17 0.11 -0.55 8.37 8.09 1u0hA1 LEU 497 HA -0.12 0.23 0.96 -0.75 4.35 4.67 1u0hA1 LEU 497 HB2 0.07 0.02 0.01 -0.04 1.64 1.70 1u0hA1 LEU 497 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.56 1u0hA1 LEU 497 HG -0.60 -0.02 -0.26 -0.04 1.64 0.72 1u0hA1 LEU 497 HD13 -0.24 0.00 -0.07 -0.04 0.93 0.58 1u0hA1 LEU 497 HD23 -0.32 0.02 -0.02 -0.04 0.89 0.53 1u0hA1 GLY 498 H 0.05 0.09 0.12 -0.55 8.43 8.14 1u0hA1 GLY 498 HA2 0.12 0.03 0.33 -0.51 4.01 3.98 1u0hA1 GLY 498 HA3 0.15 0.01 0.45 -0.51 4.01 4.11 1u0hA1 LEU 499 H 0.17 -0.10 0.26 -0.55 8.37 8.15 1u0hA1 LEU 499 HA 0.50 0.20 0.59 -0.75 4.35 4.88 1u0hA1 LEU 499 HB2 -0.09 -0.00 0.09 -0.04 1.64 1.60 1u0hA1 LEU 499 HB3 0.03 0.12 -0.03 -0.04 1.64 1.72 1u0hA1 LEU 499 HG 0.04 -0.12 -0.11 -0.04 1.64 1.40 1u0hA1 LEU 499 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.77 1u0hA1 LEU 499 HD23 -0.19 0.01 -0.07 -0.04 0.89 0.61 1u0hA1 ARG 500 H 0.12 -0.02 0.22 -0.55 8.46 8.24 1u0hA1 ARG 500 HA -0.17 0.23 1.04 -0.75 4.34 4.69 1u0hA1 ARG 500 HB2 0.02 -0.02 0.06 -0.04 1.90 1.93 1u0hA1 ARG 500 HB3 -0.02 0.03 0.03 -0.04 1.80 1.80 1u0hA1 ARG 500 HG2 -0.06 -0.04 -0.34 -0.04 1.67 1.19 1u0hA1 ARG 500 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.59 1u0hA1 ARG 500 HD2 -0.08 -0.03 0.07 -0.04 3.22 3.14 1u0hA1 ARG 500 HD3 -0.09 0.05 -0.02 -0.04 3.22 3.12 1u0hA1 LYS 501 H -0.06 0.15 0.15 -0.55 8.42 8.11 1u0hA1 LYS 501 HA 0.02 0.04 0.34 -0.75 4.32 3.97 1u0hA1 LYS 501 HB2 0.06 0.03 -0.23 -0.04 1.87 1.69 1u0hA1 LYS 501 HB3 0.06 0.05 0.21 -0.04 1.79 2.08 1u0hA1 LYS 501 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 1u0hA1 LYS 501 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.42 1u0hA1 LYS 501 HD2 0.03 0.03 0.05 -0.04 1.69 1.75 1u0hA1 LYS 501 HD3 0.01 0.02 0.06 -0.04 1.68 1.74 1u0hA1 LYS 501 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 1u0hA1 LYS 501 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1u0hA1 TRP 502 H 0.13 -0.03 -0.46 -0.55 7.97 7.06 1u0hA1 TRP 502 HA 0.03 0.07 0.23 -0.75 4.62 4.20 1u0hA1 TRP 502 HB2 -0.02 -0.05 -0.04 -0.04 3.23 3.08 1u0hA1 TRP 502 HB3 0.02 0.00 -0.18 -0.04 3.23 3.03 1u0hA1 TRP 502 HD1 -0.01 0.09 -0.30 -0.04 7.22 6.96 1u0hA1 TRP 502 HE1 -0.07 0.12 -0.47 -0.04 10.20 9.74 1u0hA1 TRP 502 HE3 -0.08 -0.02 -0.09 -0.04 7.59 7.36 1u0hA1 TRP 502 HZ2 -0.45 0.06 -0.04 -0.04 7.44 6.96 1u0hA1 TRP 502 HZ3 -0.26 -0.01 -0.05 -0.04 7.13 6.77 1u0hA1 TRP 502 HH2 -1.37 -0.01 -0.04 -0.04 7.19 5.74 1u0hA1 GLN 503 H 0.14 0.16 0.12 -0.55 8.47 8.35 1u0hA1 GLN 503 HA 0.12 0.07 0.70 -0.75 4.36 4.49 1u0hA1 GLN 503 HB2 0.08 -0.08 0.09 -0.04 2.15 2.20 1u0hA1 GLN 503 HB3 0.03 0.08 0.06 -0.04 2.02 2.15 1u0hA1 GLN 503 HG2 0.07 0.03 0.16 -0.04 2.40 2.62 1u0hA1 GLN 503 HG3 0.10 0.26 -0.24 -0.04 2.39 2.47 1u0hA1 GLN 503 HE21 0.00 -0.06 0.05 -0.04 6.97 6.92 1u0hA1 GLN 503 HE22 0.02 0.02 0.06 -0.04 7.69 7.74 1u0hA1 PHE 504 H 0.18 0.10 0.14 -0.55 8.34 8.21 1u0hA1 PHE 504 HA -0.06 0.25 0.58 -0.75 4.62 4.63 1u0hA1 PHE 504 HB2 -0.05 -0.06 0.15 -0.04 3.15 3.15 1u0hA1 PHE 504 HB3 -0.11 0.08 0.18 -0.04 3.06 3.17 1u0hA1 PHE 504 HD2 -0.09 0.05 0.03 -0.04 7.28 7.22 1u0hA1 PHE 504 HE2 -0.04 -0.02 -0.08 -0.04 7.38 7.20 1u0hA1 PHE 504 HZ -0.03 -0.05 -0.05 -0.04 7.32 7.15 1u0hA1 ASP 505 H -0.72 0.46 0.46 -0.55 8.40 8.06 1u0hA1 ASP 505 HA -0.63 0.13 0.63 -0.75 4.63 4.02 1u0hA1 ASP 505 HB2 -0.25 0.17 -0.20 -0.04 2.71 2.38 1u0hA1 ASP 505 HB3 -1.36 -0.06 -0.05 -0.04 2.70 1.18 1u0hA1 VAL 506 H -0.97 0.25 0.18 -0.55 8.24 7.14 1u0hA1 VAL 506 HA -0.71 0.23 0.93 -0.75 4.13 3.82 1u0hA1 VAL 506 HB -0.17 -0.10 -0.10 -0.04 2.12 1.71 1u0hA1 VAL 506 HG13 -0.35 0.01 -0.26 -0.04 0.97 0.33 1u0hA1 VAL 506 HG23 -0.15 -0.00 -0.10 -0.04 0.95 0.66 1u0hA1 TRP 507 H 0.21 0.51 0.27 -0.55 7.97 8.41 1u0hA1 TRP 507 HA 0.03 0.11 0.84 -0.75 4.62 4.84 1u0hA1 TRP 507 HB2 0.02 0.02 0.02 -0.04 3.23 3.26 1u0hA1 TRP 507 HB3 0.01 -0.03 -0.03 -0.04 3.23 3.14 1u0hA1 TRP 507 HD1 -0.01 -0.03 -0.05 -0.04 7.22 7.09 1u0hA1 TRP 507 HE1 -0.02 0.01 -0.10 -0.04 10.20 10.04 1u0hA1 TRP 507 HE3 -0.03 0.41 -0.07 -0.04 7.59 7.86 1u0hA1 TRP 507 HZ2 -0.07 0.03 -0.15 -0.04 7.44 7.20 1u0hA1 TRP 507 HZ3 -0.11 -0.08 -0.46 -0.04 7.13 6.44 1u0hA1 TRP 507 HH2 -0.15 0.05 -0.58 -0.04 7.19 6.47 1u0hA1 SER 508 H 0.18 0.36 0.19 -0.55 8.46 8.65 1u0hA1 SER 508 HA 0.17 0.15 0.36 -0.75 4.49 4.41 1u0hA1 SER 508 HB2 0.10 0.02 0.21 -0.04 3.95 4.24 1u0hA1 SER 508 HB3 0.14 0.22 0.08 -0.04 3.93 4.33 1u0hA1 ASN 509 H 0.09 0.26 0.17 -0.55 8.53 8.50 1u0hA1 ASN 509 HA 0.06 0.14 0.49 -0.75 4.76 4.70 1u0hA1 ASN 509 HB2 0.05 -0.00 0.14 -0.04 2.88 3.03 1u0hA1 ASN 509 HB3 0.03 0.06 0.04 -0.04 2.79 2.88 1u0hA1 ASN 509 HD21 0.04 0.07 0.02 -0.04 7.03 7.12 1u0hA1 ASN 509 HD22 0.04 0.01 0.05 -0.04 7.74 7.79 1u0hA1 ASP 510 H 0.10 0.15 -0.08 -0.55 8.40 8.01 1u0hA1 ASP 510 HA 0.23 0.07 0.32 -0.75 4.63 4.49 1u0hA1 ASP 510 HB2 0.10 0.21 -0.01 -0.04 2.71 2.97 1u0hA1 ASP 510 HB3 0.17 0.00 -0.14 -0.04 2.70 2.69 1u0hA1 VAL 511 H 0.09 0.07 -0.56 -0.55 8.24 7.28 1u0hA1 VAL 511 HA 0.11 0.08 0.24 -0.75 4.13 3.80 1u0hA1 VAL 511 HB 0.04 0.07 -0.01 -0.04 2.12 2.17 1u0hA1 VAL 511 HG13 0.06 0.05 -0.15 -0.04 0.97 0.89 1u0hA1 VAL 511 HG23 0.06 -0.03 -0.29 -0.04 0.95 0.65 1u0hA1 THR 512 H 0.00 0.30 -0.29 -0.55 8.28 7.75 1u0hA1 THR 512 HA -0.19 0.06 0.37 -0.75 4.39 3.88 1u0hA1 THR 512 HB -0.05 0.14 0.18 -0.04 4.32 4.54 1u0hA1 THR 512 HG23 -0.19 -0.01 -0.10 -0.04 1.22 0.88 1u0hA1 LEU 513 H -0.05 0.58 -0.08 -0.55 8.37 8.27 1u0hA1 LEU 513 HA -0.10 0.02 0.31 -0.75 4.35 3.83 1u0hA1 LEU 513 HB2 -0.06 0.02 0.02 -0.04 1.64 1.58 1u0hA1 LEU 513 HB3 -0.20 0.07 0.09 -0.04 1.64 1.55 1u0hA1 LEU 513 HG -0.42 -0.01 -0.33 -0.04 1.64 0.83 1u0hA1 LEU 513 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 1u0hA1 LEU 513 HD23 -0.74 -0.01 -0.04 -0.04 0.89 0.05 1u0hA1 ALA 514 H -0.01 0.51 -0.29 -0.55 8.40 8.06 1u0hA1 ALA 514 HA 0.04 -0.03 0.18 -0.75 4.34 3.78 1u0hA1 ALA 514 HB3 0.16 0.06 -0.04 -0.04 1.41 1.56 1u0hA1 ASN 515 H -0.56 0.42 -0.34 -0.55 8.53 7.50 1u0hA1 ASN 515 HA -1.42 0.04 0.38 -0.75 4.76 3.00 1u0hA1 ASN 515 HB2 -1.36 0.03 0.07 -0.04 2.88 1.58 1u0hA1 ASN 515 HB3 -0.63 0.18 0.18 -0.04 2.79 2.47 1u0hA1 ASN 515 HD21 -0.40 -0.02 -0.08 -0.04 7.03 6.49 1u0hA1 ASN 515 HD22 -0.48 0.00 -0.03 -0.04 7.74 7.19 1u0hA1 HIS 516 H -0.31 0.62 -0.08 -0.55 8.41 8.09 1u0hA1 HIS 516 HA -0.18 -0.01 0.34 -0.75 4.63 4.03 1u0hA1 HIS 516 HB2 -0.36 0.11 0.08 -0.04 3.26 3.05 1u0hA1 HIS 516 HB3 -0.08 -0.09 -0.12 -0.04 3.20 2.86 1u0hA1 HIS 516 HD2 -0.91 0.06 -0.14 -0.04 6.97 5.94 1u0hA1 HIS 516 HE1 -0.06 0.00 -0.01 -0.04 7.75 7.64 1u0hA1 MET 517 H -0.08 0.48 -0.51 -0.55 8.47 7.81 1u0hA1 MET 517 HA 0.05 -0.01 0.31 -0.75 4.52 4.12 1u0hA1 MET 517 HB2 -0.02 0.19 0.04 -0.04 2.15 2.33 1u0hA1 MET 517 HB3 -0.01 -0.04 -0.15 -0.04 2.03 1.79 1u0hA1 MET 517 HG2 -0.07 0.18 -0.19 -0.04 2.63 2.51 1u0hA1 MET 517 HG3 -0.04 -0.10 -0.27 -0.04 2.56 2.11 1u0hA1 MET 517 HE3 -0.59 -0.01 -0.28 -0.04 2.10 1.18 1u0hA1 GLU 518 H -0.05 0.50 -0.14 -0.55 8.60 8.36 1u0hA1 GLU 518 HA 0.09 0.05 -0.00 -0.75 4.29 3.67 1u0hA1 GLU 518 HB2 0.14 -0.06 0.10 -0.04 2.09 2.23 1u0hA1 GLU 518 HB3 -0.07 0.16 0.19 -0.04 1.99 2.22 1u0hA1 GLU 518 HG2 0.08 0.07 -0.27 -0.04 2.34 2.18 1u0hA1 GLU 518 HG3 0.16 -0.10 -0.33 -0.04 2.34 2.02 1u0hA1 ALA 519 H -0.08 0.56 -0.21 -0.55 8.40 8.12 1u0hA1 ALA 519 HA -0.01 -0.04 0.28 -0.75 4.34 3.82 1u0hA1 ALA 519 HB3 -0.07 -0.01 0.04 -0.04 1.41 1.33 1u0hA1 GLY 520 H 0.08 0.44 -0.46 -0.55 8.43 7.94 1u0hA1 GLY 520 HA2 0.04 0.15 0.66 -0.51 4.01 4.35 1u0hA1 GLY 520 HA3 0.10 -0.17 0.32 -0.51 4.01 3.74 1u0hA1 GLY 521 H 0.02 0.31 -0.42 -0.55 8.43 7.79 1u0hA1 GLY 521 HA2 -0.33 0.09 0.85 -0.51 4.01 4.11 1u0hA1 GLY 521 HA3 -0.00 0.08 0.30 -0.51 4.01 3.88 1u0hA1 LYS 522 H -0.07 0.21 0.16 -0.55 8.42 8.17 1u0hA1 LYS 522 HA -0.03 0.17 0.95 -0.75 4.32 4.66 1u0hA1 LYS 522 HB2 -0.05 -0.05 0.04 -0.04 1.87 1.76 1u0hA1 LYS 522 HB3 -0.02 0.05 0.04 -0.04 1.79 1.82 1u0hA1 LYS 522 HG2 -0.05 0.04 -0.04 -0.04 1.46 1.37 1u0hA1 LYS 522 HG3 -0.13 -0.00 -0.32 -0.04 1.46 0.97 1u0hA1 LYS 522 HD2 -0.05 -0.03 -0.06 -0.04 1.69 1.51 1u0hA1 LYS 522 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 1u0hA1 LYS 522 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.85 1u0hA1 LYS 522 HE3 -0.07 0.08 -0.07 -0.04 2.99 2.89 1u0hA1 ALA 523 H 0.00 0.11 0.14 -0.55 8.40 8.11 1u0hA1 ALA 523 HA 0.03 0.14 0.40 -0.75 4.34 4.15 1u0hA1 ALA 523 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 1u0hA1 GLY 524 H 0.03 0.41 0.34 -0.55 8.43 8.67 1u0hA1 GLY 524 HA2 0.03 -0.05 0.46 -0.51 4.01 3.95 1u0hA1 GLY 524 HA3 0.02 0.03 0.40 -0.51 4.01 3.95 1u0hA1 ARG 525 H 0.02 0.41 -0.68 -0.55 8.46 7.66 1u0hA1 ARG 525 HA 0.03 0.18 0.93 -0.75 4.34 4.73 1u0hA1 ARG 525 HB2 0.01 -0.04 -0.01 -0.04 1.90 1.82 1u0hA1 ARG 525 HB3 0.03 -0.05 0.02 -0.04 1.80 1.77 1u0hA1 ARG 525 HG2 0.01 0.17 -0.12 -0.04 1.67 1.69 1u0hA1 ARG 525 HG3 0.01 -0.05 -0.06 -0.04 1.67 1.53 1u0hA1 ARG 525 HD2 0.03 0.08 -0.08 -0.04 3.22 3.21 1u0hA1 ARG 525 HD3 0.02 -0.04 -0.08 -0.04 3.22 3.07 1u0hA1 ILE 526 H 0.05 0.19 0.15 -0.55 8.25 8.09 1u0hA1 ILE 526 HA 0.06 0.16 0.84 -0.75 4.18 4.49 1u0hA1 ILE 526 HB 0.02 -0.09 0.17 -0.04 1.89 1.95 1u0hA1 ILE 526 HG12 -0.01 0.02 -0.14 -0.04 1.49 1.31 1u0hA1 ILE 526 HG13 0.01 0.04 -0.22 -0.04 1.21 1.00 1u0hA1 ILE 526 HG23 0.01 -0.00 -0.23 -0.04 0.93 0.67 1u0hA1 ILE 526 HD13 0.02 -0.04 -0.07 -0.04 0.88 0.75 1u0hA1 HIS 527 H 0.16 0.66 0.19 -0.55 8.41 8.89 1u0hA1 HIS 527 HA 0.06 0.18 0.77 -0.75 4.63 4.88 1u0hA1 HIS 527 HB2 0.03 0.02 0.20 -0.04 3.26 3.47 1u0hA1 HIS 527 HB3 0.04 -0.09 0.10 -0.04 3.20 3.21 1u0hA1 HIS 527 HD2 0.04 0.23 -0.01 -0.04 6.97 7.18 1u0hA1 HIS 527 HE1 -0.01 -0.12 0.07 -0.04 7.75 7.65 1u0hA1 ILE 528 H 0.10 0.68 0.48 -0.55 8.25 8.96 1u0hA1 ILE 528 HA 0.02 0.34 1.04 -0.75 4.18 4.83 1u0hA1 ILE 528 HB 0.06 -0.09 0.12 -0.04 1.89 1.94 1u0hA1 ILE 528 HG12 0.19 0.16 -0.35 -0.04 1.49 1.45 1u0hA1 ILE 528 HG13 0.04 -0.04 -0.19 -0.04 1.21 0.98 1u0hA1 ILE 528 HG23 0.03 0.06 -0.33 -0.04 0.93 0.66 1u0hA1 ILE 528 HD13 0.20 0.02 -0.14 -0.04 0.88 0.93 1u0hA1 THR 529 H 0.12 0.19 0.33 -0.55 8.28 8.38 1u0hA1 THR 529 HA 0.05 0.32 0.86 -0.75 4.39 4.87 1u0hA1 THR 529 HB 0.30 -0.33 0.22 -0.04 4.32 4.47 1u0hA1 THR 529 HG23 0.10 -0.01 0.18 -0.04 1.22 1.45 1u0hA1 LYS 530 H 0.21 0.39 0.29 -0.55 8.42 8.76 1u0hA1 LYS 530 HA 0.32 0.11 0.46 -0.75 4.32 4.46 1u0hA1 LYS 530 HB2 0.15 0.04 0.06 -0.04 1.87 2.08 1u0hA1 LYS 530 HB3 0.49 0.05 0.11 -0.04 1.79 2.40 1u0hA1 LYS 530 HG2 0.11 0.06 0.12 -0.04 1.46 1.70 1u0hA1 LYS 530 HG3 0.13 0.18 0.27 -0.04 1.46 2.00 1u0hA1 LYS 530 HD2 0.15 -0.69 0.25 -0.04 1.69 1.35 1u0hA1 LYS 530 HD3 0.09 0.08 -0.04 -0.04 1.68 1.77 1u0hA1 LYS 530 HE2 0.05 0.11 0.10 -0.04 2.99 3.21 1u0hA1 LYS 530 HE3 0.04 0.03 0.14 -0.04 2.99 3.16 1u0hA1 ALA 531 H 0.18 0.04 -0.12 -0.55 8.40 7.95 1u0hA1 ALA 531 HA 0.03 0.16 0.48 -0.75 4.34 4.26 1u0hA1 ALA 531 HB3 0.20 0.03 0.15 -0.04 1.41 1.75 1u0hA1 THR 532 H 0.16 0.03 -0.22 -0.55 8.28 7.71 1u0hA1 THR 532 HA 0.18 0.12 0.38 -0.75 4.39 4.31 1u0hA1 THR 532 HB 0.10 0.05 0.13 -0.04 4.32 4.55 1u0hA1 THR 532 HG23 0.00 0.03 -0.19 -0.04 1.22 1.02 1u0hA1 LEU 533 H 0.03 0.27 -0.43 -0.55 8.37 7.70 1u0hA1 LEU 533 HA -0.08 0.08 0.49 -0.75 4.35 4.08 1u0hA1 LEU 533 HB2 -0.22 0.05 0.00 -0.04 1.64 1.43 1u0hA1 LEU 533 HB3 -0.20 0.12 0.08 -0.04 1.64 1.61 1u0hA1 LEU 533 HG -0.21 -0.02 -0.11 -0.04 1.64 1.26 1u0hA1 LEU 533 HD13 -0.14 -0.01 -0.00 -0.04 0.93 0.73 1u0hA1 LEU 533 HD23 -0.80 0.01 -0.08 -0.04 0.89 -0.02 1u0hA1 SER 534 H -0.06 0.35 -0.28 -0.55 8.46 7.91 1u0hA1 SER 534 HA -0.11 0.06 0.53 -0.75 4.49 4.22 1u0hA1 SER 534 HB2 -0.20 -0.02 0.17 -0.04 3.95 3.87 1u0hA1 SER 534 HB3 -0.11 0.03 0.13 -0.04 3.93 3.94 1u0hA1 TYR 535 H 0.02 0.11 -0.93 -0.55 8.29 6.94 1u0hA1 TYR 535 HA -0.05 0.23 0.86 -0.75 4.56 4.84 1u0hA1 TYR 535 HB2 -0.09 0.12 -0.03 -0.04 3.06 3.02 1u0hA1 TYR 535 HB3 -0.22 -0.10 0.02 -0.04 2.98 2.64 1u0hA1 TYR 535 HD2 -0.01 0.04 -0.01 -0.04 7.15 7.13 1u0hA1 TYR 535 HE2 0.09 -0.01 -0.08 -0.04 6.85 6.80 1u0hA1 LEU 536 H -0.03 0.22 -0.18 -0.55 8.37 7.84 1u0hA1 LEU 536 HA -0.32 0.15 0.67 -0.75 4.35 4.10 1u0hA1 LEU 536 HB2 -0.08 0.07 0.14 -0.04 1.64 1.74 1u0hA1 LEU 536 HB3 -0.01 -0.18 0.01 -0.04 1.64 1.42 1u0hA1 LEU 536 HG -0.47 -0.00 -0.08 -0.04 1.64 1.04 1u0hA1 LEU 536 HD13 -0.19 0.10 -0.25 -0.04 0.93 0.55 1u0hA1 LEU 536 HD23 -0.23 -0.01 -0.11 -0.04 0.89 0.50 1u0hA1 ASN 537 H 0.00 0.11 -0.31 -0.55 8.53 7.78 1u0hA1 ASN 537 HA 0.01 0.04 0.22 -0.75 4.76 4.28 1u0hA1 ASN 537 HB2 0.11 0.11 -0.01 -0.04 2.88 3.05 1u0hA1 ASN 537 HB3 0.05 0.01 0.05 -0.04 2.79 2.85 1u0hA1 ASN 537 HD21 0.19 0.04 -0.13 -0.04 7.03 7.09 1u0hA1 ASN 537 HD22 0.23 0.02 -0.21 -0.04 7.74 7.74 1u0hA1 GLY 538 H -0.01 0.08 -0.17 -0.55 8.43 7.79 1u0hA1 GLY 538 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.76 1u0hA1 GLY 538 HA3 -0.00 0.05 0.32 -0.51 4.01 3.87 1u0hA1 ASP 539 H 0.09 0.15 -0.31 -0.55 8.40 7.78 1u0hA1 ASP 539 HA -0.03 0.20 0.81 -0.75 4.63 4.86 1u0hA1 ASP 539 HB2 0.27 0.12 0.06 -0.04 2.71 3.12 1u0hA1 ASP 539 HB3 0.05 -0.08 0.11 -0.04 2.70 2.73 1u0hA1 TYR 540 H 0.11 0.05 -0.15 -0.55 8.29 7.75 1u0hA1 TYR 540 HA -0.00 0.22 0.85 -0.75 4.56 4.87 1u0hA1 TYR 540 HB2 -0.05 -0.10 -0.06 -0.04 3.06 2.81 1u0hA1 TYR 540 HB3 -0.01 0.07 -0.10 -0.04 2.98 2.89 1u0hA1 TYR 540 HD2 -0.03 -0.06 -0.18 -0.04 7.15 6.84 1u0hA1 TYR 540 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.84 1u0hA1 GLU 541 H 0.04 0.20 0.12 -0.55 8.60 8.41 1u0hA1 GLU 541 HA 0.03 0.08 0.54 -0.75 4.29 4.18 1u0hA1 GLU 541 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 1u0hA1 GLU 541 HB3 0.04 -0.06 0.11 -0.04 1.99 2.05 1u0hA1 GLU 541 HG2 0.02 -0.01 0.00 -0.04 2.34 2.31 1u0hA1 GLU 541 HG3 0.02 0.07 0.03 -0.04 2.34 2.42 1u0hA1 VAL 542 H 0.03 0.18 0.22 -0.55 8.24 8.12 1u0hA1 VAL 542 HA 0.09 0.36 1.02 -0.75 4.13 4.84 1u0hA1 VAL 542 HB 0.12 -0.07 -0.03 -0.04 2.12 2.10 1u0hA1 VAL 542 HG13 0.03 0.01 -0.43 -0.04 0.97 0.55 1u0hA1 VAL 542 HG23 -0.08 -0.00 -0.11 -0.04 0.95 0.72 1u0hA1 GLU 543 H 0.15 0.35 0.29 -0.55 8.60 8.84 1u0hA1 GLU 543 HA 0.11 0.16 0.73 -0.75 4.29 4.54 1u0hA1 GLU 543 HB2 0.07 0.04 0.10 -0.04 2.09 2.25 1u0hA1 GLU 543 HB3 0.07 0.02 -0.18 -0.04 1.99 1.86 1u0hA1 GLU 543 HG2 0.07 0.08 -0.12 -0.04 2.34 2.33 1u0hA1 GLU 543 HG3 0.09 -0.13 -0.27 -0.04 2.34 1.99 1u0hA1 PRO 544 HA 0.03 0.05 0.62 -0.51 4.44 4.63 1u0hA1 PRO 544 HB2 0.02 0.06 0.12 -0.04 2.28 2.45 1u0hA1 PRO 544 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 1u0hA1 PRO 544 HG2 0.05 0.07 0.10 -0.04 2.03 2.20 1u0hA1 PRO 544 HG3 0.10 0.03 0.09 -0.04 2.03 2.21 1u0hA1 PRO 544 HD2 0.06 0.14 0.20 -0.04 3.68 4.05 1u0hA1 PRO 544 HD3 0.10 0.15 0.23 -0.04 3.65 4.09 1u0hA1 GLY 545 H -0.08 0.71 0.41 -0.55 8.43 8.93 1u0hA1 GLY 545 HA2 0.04 0.17 0.41 -0.51 4.01 4.12 1u0hA1 GLY 545 HA3 0.27 -0.04 -0.00 -0.51 4.01 3.72 1u0hA1 CYS 546 H -0.06 0.10 0.04 -0.55 8.50 8.03 1u0hA1 CYS 546 HA -0.03 -0.03 0.33 -0.75 4.58 4.10 1u0hA1 CYS 546 HB2 -0.01 0.25 -0.05 -0.04 2.97 3.12 1u0hA1 CYS 546 HB3 -0.01 -0.05 0.14 -0.04 2.97 3.01 1u0hA1 GLY 547 H 0.08 0.02 -0.20 -0.55 8.43 7.78 1u0hA1 GLY 547 HA2 0.09 0.27 0.39 -0.51 4.01 4.25 1u0hA1 GLY 547 HA3 0.23 0.07 0.29 -0.51 4.01 4.09 1u0hA1 GLY 548 H -0.00 0.03 -0.38 -0.55 8.43 7.53 1u0hA1 GLY 548 HA2 -0.00 -0.01 0.18 -0.51 4.01 3.66 1u0hA1 GLY 548 HA3 -0.02 0.04 0.17 -0.51 4.01 3.70 1u0hA1 GLU 549 H 0.00 0.40 -0.44 -0.55 8.60 8.01 1u0hA1 GLU 549 HA -0.00 0.13 0.64 -0.75 4.29 4.29 1u0hA1 GLU 549 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 1u0hA1 GLU 549 HB3 -0.01 -0.10 0.01 -0.04 1.99 1.86 1u0hA1 GLU 549 HG2 -0.01 0.53 0.16 -0.04 2.34 2.98 1u0hA1 GLU 549 HG3 -0.01 0.02 -0.27 -0.04 2.34 2.04 1u0hA1 ARG 550 H 0.02 0.25 -0.16 -0.55 8.46 8.02 1u0hA1 ARG 550 HA 0.01 0.16 0.88 -0.75 4.34 4.64 1u0hA1 ARG 550 HB2 -0.01 0.02 0.07 -0.04 1.90 1.94 1u0hA1 ARG 550 HB3 0.01 0.01 0.03 -0.04 1.80 1.81 1u0hA1 ARG 550 HG2 -0.00 -0.02 0.05 -0.04 1.67 1.65 1u0hA1 ARG 550 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.59 1u0hA1 ARG 550 HD2 -0.07 0.11 -0.27 -0.04 3.22 2.95 1u0hA1 ARG 550 HD3 -0.04 -0.03 -0.05 -0.04 3.22 3.07 1u0hA1 ASN 551 H 0.05 0.63 0.16 -0.55 8.53 8.82 1u0hA1 ASN 551 HA 0.06 0.21 0.96 -0.75 4.76 5.24 1u0hA1 ASN 551 HB2 0.09 0.14 -0.09 -0.04 2.88 2.98 1u0hA1 ASN 551 HB3 0.11 -0.04 0.08 -0.04 2.79 2.90 1u0hA1 ASN 551 HD21 0.31 -0.07 0.00 -0.04 7.03 7.24 1u0hA1 ASN 551 HD22 0.10 0.14 -0.11 -0.04 7.74 7.83 1u0hA1 ALA 552 H 0.06 0.21 0.10 -0.55 8.40 8.22 1u0hA1 ALA 552 HA 0.01 0.18 0.41 -0.75 4.34 4.18 1u0hA1 ALA 552 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1u0hA1 TYR 553 H 0.11 0.13 -0.08 -0.55 8.29 7.89 1u0hA1 TYR 553 HA -0.10 0.06 0.30 -0.75 4.56 4.07 1u0hA1 TYR 553 HB2 -0.66 0.02 0.06 -0.04 3.06 2.44 1u0hA1 TYR 553 HB3 -0.51 0.02 -0.04 -0.04 2.98 2.41 1u0hA1 TYR 553 HD2 -0.22 0.02 -0.21 -0.04 7.15 6.70 1u0hA1 TYR 553 HE2 -0.14 -0.01 -0.08 -0.04 6.85 6.57 1u0hA1 LEU 554 H 0.10 0.17 -0.48 -0.55 8.37 7.61 1u0hA1 LEU 554 HA 0.03 0.02 0.33 -0.75 4.35 3.98 1u0hA1 LEU 554 HB2 0.05 0.28 -0.18 -0.04 1.64 1.75 1u0hA1 LEU 554 HB3 0.02 -0.06 -0.16 -0.04 1.64 1.40 1u0hA1 LEU 554 HG 0.13 -0.08 -0.14 -0.04 1.64 1.52 1u0hA1 LEU 554 HD13 0.12 0.05 -0.03 -0.04 0.93 1.02 1u0hA1 LEU 554 HD23 0.08 -0.01 -0.22 -0.04 0.89 0.69 1u0hA1 LYS 555 H -0.01 0.43 -0.10 -0.55 8.42 8.19 1u0hA1 LYS 555 HA -0.04 -0.09 0.46 -0.75 4.32 3.90 1u0hA1 LYS 555 HB2 -0.02 0.45 0.29 -0.04 1.87 2.56 1u0hA1 LYS 555 HB3 -0.04 0.05 0.30 -0.04 1.79 2.06 1u0hA1 LYS 555 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.36 1u0hA1 LYS 555 HG3 -0.05 -0.05 -0.15 -0.04 1.46 1.17 1u0hA1 LYS 555 HD2 -0.03 -0.15 0.04 -0.04 1.69 1.51 1u0hA1 LYS 555 HD3 -0.02 0.28 -0.07 -0.04 1.68 1.83 1u0hA1 LYS 555 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1u0hA1 LYS 555 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1u0hA1 GLU 556 H -0.12 0.68 0.04 -0.55 8.60 8.66 1u0hA1 GLU 556 HA -0.19 0.01 0.33 -0.75 4.29 3.69 1u0hA1 GLU 556 HB2 -0.50 0.04 0.05 -0.04 2.09 1.64 1u0hA1 GLU 556 HB3 -0.41 -0.03 0.00 -0.04 1.99 1.51 1u0hA1 GLU 556 HG2 -0.13 -0.02 0.00 -0.04 2.34 2.15 1u0hA1 GLU 556 HG3 -0.11 0.38 -0.11 -0.04 2.34 2.45 1u0hA1 HIS 557 H -0.21 0.40 -0.33 -0.55 8.41 7.73 1u0hA1 HIS 557 HA -0.15 0.16 0.76 -0.75 4.63 4.64 1u0hA1 HIS 557 HB2 -0.30 0.02 0.03 -0.04 3.26 2.97 1u0hA1 HIS 557 HB3 -0.18 -0.06 0.13 -0.04 3.20 3.05 1u0hA1 HIS 557 HD2 -0.16 0.01 -0.02 -0.04 6.97 6.75 1u0hA1 HIS 557 HE1 -0.74 -0.05 -0.03 -0.04 7.75 6.88 1u0hA1 SER 558 H -0.08 0.62 -0.44 -0.55 8.46 8.01 1u0hA1 SER 558 HA -0.04 0.01 0.36 -0.75 4.49 4.07 1u0hA1 SER 558 HB2 -0.03 0.03 -0.09 -0.04 3.95 3.82 1u0hA1 SER 558 HB3 -0.03 -0.11 0.15 -0.04 3.93 3.91 1u0hA1 ILE 559 H -0.04 0.45 -0.03 -0.55 8.25 8.08 1u0hA1 ILE 559 HA -0.03 0.15 0.87 -0.75 4.18 4.41 1u0hA1 ILE 559 HB -0.04 -0.08 0.05 -0.04 1.89 1.79 1u0hA1 ILE 559 HG12 -0.05 -0.01 -0.11 -0.04 1.49 1.28 1u0hA1 ILE 559 HG13 -0.02 0.09 -0.51 -0.04 1.21 0.73 1u0hA1 ILE 559 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.70 1u0hA1 ILE 559 HD13 -0.05 -0.04 -0.07 -0.04 0.88 0.68 1u0hA1 GLU 560 H -0.04 0.20 0.20 -0.55 8.60 8.41 1u0hA1 GLU 560 HA -0.19 0.02 0.52 -0.75 4.29 3.89 1u0hA1 GLU 560 HB2 0.02 -0.07 0.23 -0.04 2.09 2.24 1u0hA1 GLU 560 HB3 -0.20 0.03 0.02 -0.04 1.99 1.80 1u0hA1 GLU 560 HG2 -0.06 0.01 0.05 -0.04 2.34 2.30 1u0hA1 GLU 560 HG3 -0.03 0.07 0.04 -0.04 2.34 2.37 1u0hA1 THR 561 H -0.36 0.07 0.35 -0.55 8.28 7.78 1u0hA1 THR 561 HA -0.33 0.29 1.15 -0.75 4.39 4.74 1u0hA1 THR 561 HB -0.54 0.19 0.14 -0.04 4.32 4.06 1u0hA1 THR 561 HG23 -0.17 0.11 -0.16 -0.04 1.22 0.95 1u0hA1 PHE 562 H 0.05 0.66 0.39 -0.55 8.34 8.89 1u0hA1 PHE 562 HA 0.10 0.06 1.08 -0.75 4.62 5.11 1u0hA1 PHE 562 HB2 0.04 -0.02 -0.13 -0.04 3.15 3.00 1u0hA1 PHE 562 HB3 0.05 0.08 0.03 -0.04 3.06 3.18 1u0hA1 PHE 562 HD2 0.02 0.05 -0.33 -0.04 7.28 6.98 1u0hA1 PHE 562 HE2 0.01 -0.05 -0.17 -0.04 7.38 7.13 1u0hA1 PHE 562 HZ 0.01 0.00 -0.09 -0.04 7.32 7.20 1u0hA1 LEU 563 H 0.23 0.61 0.28 -0.55 8.37 8.94 1u0hA1 LEU 563 HA 0.18 0.27 0.98 -0.75 4.35 5.03 1u0hA1 LEU 563 HB2 0.09 -0.02 -0.03 -0.04 1.64 1.64 1u0hA1 LEU 563 HB3 0.07 0.10 -0.07 -0.04 1.64 1.69 1u0hA1 LEU 563 HG 0.11 -0.15 -0.36 -0.04 1.64 1.20 1u0hA1 LEU 563 HD13 -0.03 0.05 -0.10 -0.04 0.93 0.80 1u0hA1 LEU 563 HD23 -0.02 0.02 -0.16 -0.04 0.89 0.68 1u0hA1 ILE 564 H 0.09 0.39 0.23 -0.55 8.25 8.41 1u0hA1 ILE 564 HA 0.09 0.10 0.48 -0.75 4.18 4.09 1u0hA1 ILE 564 HB 0.05 -0.06 0.08 -0.04 1.89 1.92 1u0hA1 ILE 564 HG12 0.04 0.25 0.16 -0.04 1.49 1.91 1u0hA1 ILE 564 HG13 -0.06 -0.02 0.00 -0.04 1.21 1.10 1u0hA1 ILE 564 HG23 0.12 0.05 -0.01 -0.04 0.93 1.05 1u0hA1 ILE 564 HD13 -0.04 -0.03 -0.14 -0.04 0.88 0.63 1u0hA1 LEU 565 H 0.10 0.55 0.24 -0.55 8.37 8.72 1u0hA1 LEU 565 HA 0.06 0.22 0.63 -0.75 4.35 4.50 1u0hA1 LEU 565 HB2 0.05 -0.04 0.05 -0.04 1.64 1.66 1u0hA1 LEU 565 HB3 0.04 -0.01 0.01 -0.04 1.64 1.64 1u0hA1 LEU 565 HG 0.07 0.08 -0.36 -0.04 1.64 1.39 1u0hA1 LEU 565 HD13 0.04 -0.02 -0.22 -0.04 0.93 0.69 1u0hA1 LEU 565 HD23 0.05 0.01 -0.22 -0.04 0.89 0.69