============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 3 0.900 9.720 6.183 -21.424 -99.200 -91.000 HIS 12 0.900 -1.731 19.316 -30.074 -99.200 -91.000 PHE 39 1.000 5.038 -6.553 -17.757 -99.200 -91.000 TRP 40 1.040 -3.798 -5.026 -18.339 -99.200 -91.000 TRP6 40 1.020 -3.092 -6.419 -20.148 -99.200 -91.000 TRP 44 1.040 -6.868 0.733 -9.012 -99.200 -91.000 TRP6 44 1.020 -7.960 2.127 -7.424 -99.200 -91.000 TYR 47 0.840 -4.781 -0.063 4.387 -99.200 -91.000 TYR 51 0.840 -0.459 -0.206 6.450 -99.200 -91.000 TYR 55 0.840 1.896 -1.692 -8.692 -99.200 -91.000 PHE 66 1.000 5.450 -0.552 1.211 -99.200 -91.000 TYR 75 0.840 10.461 -9.654 -10.401 -99.200 -91.000 TYR 83 0.840 13.022 -1.680 -0.066 -99.200 -91.000 TYR 92 0.840 16.401 -7.010 -9.126 -99.200 -91.000 HIS 98 0.900 13.194 -14.166 8.279 -99.200 -91.000 TYR 111 0.840 -4.394 -6.470 3.927 -99.200 -91.000 PHE 112 1.000 -1.159 -2.704 0.011 -99.200 -91.000 TYR 115 0.840 -9.291 -6.007 -0.316 -99.200 -91.000 HIS 119 0.900 -11.836 -9.346 -0.172 -99.200 -91.000 TYR 140 0.840 9.926 1.695 -10.811 -99.200 -91.000 TRP 144 1.040 -0.566 6.519 -6.466 -99.200 -91.000 TRP6 144 1.020 -2.628 7.044 -5.442 -99.200 -91.000 PHE 145 1.000 -3.042 12.521 -11.937 -99.200 -91.000 HIS 154 0.900 4.742 7.780 -15.996 -99.200 -91.000 PHE 164 1.000 -11.658 7.851 -18.467 -99.200 -91.000 PHE 165 1.000 -12.032 6.705 -9.933 -99.200 -91.000 HIS 168 0.900 -17.209 -0.042 -13.380 -99.200 -91.000 TYR 182 0.840 -12.644 2.968 -24.921 -99.200 -91.000 PHE 189 1.000 -6.791 -5.070 -23.928 -99.200 -91.000 TYR 192 0.840 -8.831 1.367 -31.539 -99.200 -91.000 TYR 200 0.840 -7.159 4.212 -41.715 -99.200 -91.000 TYR 212 0.840 -10.182 13.045 -17.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hikA1 ASP 371 HA -0.01 0.09 0.15 -0.75 4.63 4.11 3hikA1 ASP 371 HB2 -0.06 -0.08 0.17 -0.04 2.71 2.70 3hikA1 ASP 371 HB3 -0.01 0.14 0.08 -0.04 2.70 2.88 3hikA1 CYS 372 H -0.07 0.17 0.12 -0.55 8.50 8.17 3hikA1 CYS 372 HA -0.00 0.13 0.60 -0.75 4.58 4.55 3hikA1 CYS 372 HB2 0.00 0.00 0.04 -0.04 2.97 2.97 3hikA1 CYS 372 HB3 -0.02 0.00 0.09 -0.04 2.97 3.00 3hikA1 HIS 373 H -0.08 0.14 -0.04 -0.55 8.41 7.88 3hikA1 HIS 373 HA 0.02 0.08 0.47 -0.75 4.63 4.45 3hikA1 HIS 373 HB2 0.08 0.01 0.07 -0.04 3.26 3.38 3hikA1 HIS 373 HB3 0.06 0.10 0.02 -0.04 3.20 3.33 3hikA1 HIS 373 HD2 0.03 -0.01 -0.03 -0.04 6.97 6.90 3hikA1 HIS 373 HE1 0.01 0.07 -0.10 -0.04 7.75 7.69 3hikA1 LEU 374 H 0.08 0.20 -0.32 -0.55 8.37 7.77 3hikA1 LEU 374 HA -0.03 0.04 0.36 -0.75 4.35 3.97 3hikA1 LEU 374 HB2 -0.02 0.25 0.04 -0.04 1.64 1.86 3hikA1 LEU 374 HB3 -0.06 -0.00 -0.07 -0.04 1.64 1.47 3hikA1 LEU 374 HG -0.11 -0.05 -0.05 -0.04 1.64 1.39 3hikA1 LEU 374 HD13 -0.13 0.03 -0.16 -0.04 0.93 0.63 3hikA1 LEU 374 HD23 -0.42 -0.01 -0.07 -0.04 0.89 0.35 3hikA1 SER 375 H 0.01 0.44 -0.14 -0.55 8.46 8.22 3hikA1 SER 375 HA -0.01 0.03 0.46 -0.75 4.49 4.22 3hikA1 SER 375 HB2 0.00 -0.03 0.20 -0.04 3.95 4.09 3hikA1 SER 375 HB3 -0.00 -0.04 -0.00 -0.04 3.93 3.85 3hikA1 ASP 376 H 0.04 0.85 -0.06 -0.55 8.40 8.68 3hikA1 ASP 376 HA 0.02 0.01 0.54 -0.75 4.63 4.44 3hikA1 ASP 376 HB2 0.07 0.08 0.20 -0.04 2.71 3.02 3hikA1 ASP 376 HB3 0.04 -0.02 0.06 -0.04 2.70 2.74 3hikA1 MET 377 H 0.03 0.57 -0.15 -0.55 8.47 8.38 3hikA1 MET 377 HA 0.02 -0.04 0.36 -0.75 4.52 4.10 3hikA1 MET 377 HB2 0.01 0.06 0.11 -0.04 2.15 2.29 3hikA1 MET 377 HB3 -0.01 0.13 0.12 -0.04 2.03 2.23 3hikA1 MET 377 HG2 -0.00 -0.02 -0.21 -0.04 2.63 2.35 3hikA1 MET 377 HG3 0.00 -0.08 -0.04 -0.04 2.56 2.40 3hikA1 MET 377 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.00 3hikA1 LEU 378 H 0.00 0.67 -0.16 -0.55 8.37 8.34 3hikA1 LEU 378 HA 0.01 -0.02 0.47 -0.75 4.35 4.05 3hikA1 LEU 378 HB2 -0.01 0.08 0.07 -0.04 1.64 1.73 3hikA1 LEU 378 HB3 -0.01 0.11 0.10 -0.04 1.64 1.81 3hikA1 LEU 378 HG 0.00 -0.06 -0.09 -0.04 1.64 1.45 3hikA1 LEU 378 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.81 3hikA1 LEU 378 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 3hikA1 GLN 379 H 0.02 0.48 -0.21 -0.55 8.47 8.21 3hikA1 GLN 379 HA 0.05 0.02 0.42 -0.75 4.36 4.11 3hikA1 GLN 379 HB2 0.01 0.06 0.13 -0.04 2.15 2.30 3hikA1 GLN 379 HB3 0.02 0.11 0.16 -0.04 2.02 2.27 3hikA1 GLN 379 HG2 0.01 0.00 0.00 -0.04 2.40 2.38 3hikA1 GLN 379 HG3 0.03 -0.02 -0.09 -0.04 2.39 2.28 3hikA1 GLN 379 HE21 -0.08 -0.00 -0.02 -0.04 6.97 6.83 3hikA1 GLN 379 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.64 3hikA1 GLN 380 H 0.03 0.57 -0.09 -0.55 8.47 8.43 3hikA1 GLN 380 HA 0.02 0.02 0.34 -0.75 4.36 3.98 3hikA1 GLN 380 HB2 0.02 0.08 0.11 -0.04 2.15 2.32 3hikA1 GLN 380 HB3 0.02 -0.09 -0.00 -0.04 2.02 1.91 3hikA1 GLN 380 HG2 0.02 -0.04 0.03 -0.04 2.40 2.36 3hikA1 GLN 380 HG3 0.02 0.12 0.07 -0.04 2.39 2.56 3hikA1 GLN 380 HE21 0.03 0.34 0.13 -0.04 6.97 7.43 3hikA1 GLN 380 HE22 0.03 -0.03 0.01 -0.04 7.69 7.66 3hikA1 LEU 381 H 0.02 0.60 -0.21 -0.55 8.37 8.24 3hikA1 LEU 381 HA -0.00 -0.02 0.41 -0.75 4.35 3.99 3hikA1 LEU 381 HB2 0.02 0.14 0.12 -0.04 1.64 1.88 3hikA1 LEU 381 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.55 3hikA1 LEU 381 HG 0.01 0.01 -0.03 -0.04 1.64 1.59 3hikA1 LEU 381 HD13 0.00 -0.02 -0.23 -0.04 0.93 0.64 3hikA1 LEU 381 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 3hikA1 HIS 382 H 0.11 0.53 -0.20 -0.55 8.41 8.30 3hikA1 HIS 382 HA -0.02 -0.01 0.31 -0.75 4.63 4.16 3hikA1 HIS 382 HB2 -0.02 0.02 0.09 -0.04 3.26 3.32 3hikA1 HIS 382 HB3 -0.01 0.07 0.17 -0.04 3.20 3.39 3hikA1 HIS 382 HD2 -0.01 0.03 -0.21 -0.04 6.97 6.73 3hikA1 HIS 382 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 3hikA1 SER 383 H 0.05 0.65 -0.18 -0.55 8.46 8.43 3hikA1 SER 383 HA -0.06 0.02 0.30 -0.75 4.49 3.99 3hikA1 SER 383 HB2 -0.00 0.04 0.05 -0.04 3.95 4.00 3hikA1 SER 383 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.83 3hikA1 VAL 384 H -0.04 0.45 -0.15 -0.55 8.24 7.95 3hikA1 VAL 384 HA -0.06 0.06 0.46 -0.75 4.13 3.83 3hikA1 VAL 384 HB -0.05 0.06 0.07 -0.04 2.12 2.17 3hikA1 VAL 384 HG13 -0.07 -0.03 -0.26 -0.04 0.97 0.57 3hikA1 VAL 384 HG23 -0.03 0.06 -0.02 -0.04 0.95 0.91 3hikA1 ASN 385 H -0.10 0.67 -0.14 -0.55 8.53 8.41 3hikA1 ASN 385 HA -0.08 -0.05 0.28 -0.75 4.76 4.15 3hikA1 ASN 385 HB2 -0.13 0.12 0.10 -0.04 2.88 2.93 3hikA1 ASN 385 HB3 -0.08 -0.08 0.01 -0.04 2.79 2.61 3hikA1 ASN 385 HD21 -0.01 0.16 -0.12 -0.04 7.03 7.02 3hikA1 ASN 385 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.61 3hikA1 ALA 386 H -0.27 0.61 -0.26 -0.55 8.40 7.93 3hikA1 ALA 386 HA -0.15 -0.00 0.46 -0.75 4.34 3.89 3hikA1 ALA 386 HB3 -0.32 -0.00 0.07 -0.04 1.41 1.12 3hikA1 SER 387 H -0.10 0.41 -0.60 -0.55 8.46 7.63 3hikA1 SER 387 HA -0.06 0.09 0.64 -0.75 4.49 4.41 3hikA1 SER 387 HB2 -0.06 0.01 0.12 -0.04 3.95 3.98 3hikA1 SER 387 HB3 -0.07 0.06 0.08 -0.04 3.93 3.96 3hikA1 LYS 388 H -0.07 0.31 -0.37 -0.55 8.42 7.73 3hikA1 LYS 388 HA -0.05 0.01 0.32 -0.75 4.32 3.84 3hikA1 LYS 388 HB2 -0.04 0.14 -0.04 -0.04 1.87 1.89 3hikA1 LYS 388 HB3 -0.04 -0.12 0.07 -0.04 1.79 1.67 3hikA1 LYS 388 HG2 -0.05 0.09 -0.25 -0.04 1.46 1.21 3hikA1 LYS 388 HG3 -0.03 -0.00 -0.12 -0.04 1.46 1.26 3hikA1 LYS 388 HD2 -0.04 -0.06 0.02 -0.04 1.69 1.56 3hikA1 LYS 388 HD3 -0.04 0.04 0.00 -0.04 1.68 1.64 3hikA1 PRO 389 HA -0.05 0.26 0.21 -0.51 4.44 4.35 3hikA1 PRO 389 HB2 -0.07 -0.16 -0.05 -0.04 2.28 1.95 3hikA1 PRO 389 HB3 -0.07 0.23 -0.03 -0.04 2.02 2.11 3hikA1 PRO 389 HG2 -0.08 -0.10 -0.07 -0.04 2.03 1.74 3hikA1 PRO 389 HG3 -0.08 0.04 -0.13 -0.04 2.03 1.82 3hikA1 PRO 389 HD2 -0.06 0.01 0.09 -0.04 3.68 3.68 3hikA1 PRO 389 HD3 -0.07 0.38 0.06 -0.04 3.65 3.98 3hikA1 SER 390 H -0.05 0.11 -0.22 -0.55 8.46 7.74 3hikA1 SER 390 HA -0.04 0.31 0.87 -0.75 4.49 4.87 3hikA1 SER 390 HB2 -0.04 -0.10 0.10 -0.04 3.95 3.87 3hikA1 SER 390 HB3 -0.06 -0.04 -0.18 -0.04 3.93 3.60 3hikA1 GLU 391 H -0.03 0.41 -0.41 -0.55 8.60 8.02 3hikA1 GLU 391 HA -0.02 0.16 0.76 -0.75 4.29 4.43 3hikA1 GLU 391 HB2 -0.03 0.19 0.07 -0.04 2.09 2.28 3hikA1 GLU 391 HB3 -0.02 -0.02 0.14 -0.04 1.99 2.05 3hikA1 GLU 391 HG2 -0.02 0.02 -0.04 -0.04 2.34 2.25 3hikA1 GLU 391 HG3 -0.03 -0.14 -0.29 -0.04 2.34 1.84 3hikA1 ARG 392 H -0.02 0.11 -0.28 -0.55 8.46 7.72 3hikA1 ARG 392 HA -0.01 0.11 0.66 -0.75 4.34 4.34 3hikA1 ARG 392 HB2 -0.00 -0.09 -0.28 -0.04 1.90 1.49 3hikA1 ARG 392 HB3 -0.00 0.01 -0.09 -0.04 1.80 1.68 3hikA1 ARG 392 HG2 -0.03 -0.03 -0.03 -0.04 1.67 1.54 3hikA1 ARG 392 HG3 -0.01 0.00 -0.13 -0.04 1.67 1.49 3hikA1 ARG 392 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.12 3hikA1 ARG 392 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.09 3hikA1 GLY 393 H -0.01 0.13 0.09 -0.55 8.43 8.10 3hikA1 GLY 393 HA2 -0.01 0.07 0.44 -0.51 4.01 4.01 3hikA1 GLY 393 HA3 -0.00 -0.02 0.31 -0.51 4.01 3.80 3hikA1 LEU 394 H 0.01 0.12 -0.06 -0.55 8.37 7.88 3hikA1 LEU 394 HA 0.01 0.15 0.78 -0.75 4.35 4.54 3hikA1 LEU 394 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.58 3hikA1 LEU 394 HB3 0.02 -0.00 0.11 -0.04 1.64 1.72 3hikA1 LEU 394 HG 0.02 0.05 -0.42 -0.04 1.64 1.25 3hikA1 LEU 394 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 3hikA1 LEU 394 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 3hikA1 VAL 395 H 0.00 0.17 -0.02 -0.55 8.24 7.84 3hikA1 VAL 395 HA 0.02 0.34 0.75 -0.75 4.13 4.49 3hikA1 VAL 395 HB -0.01 -0.05 0.10 -0.04 2.12 2.12 3hikA1 VAL 395 HG13 -0.02 -0.07 -0.35 -0.04 0.97 0.49 3hikA1 VAL 395 HG23 -0.02 0.09 -0.00 -0.04 0.95 0.98 3hikA1 ARG 396 H 0.07 0.85 0.15 -0.55 8.46 8.98 3hikA1 ARG 396 HA -0.00 0.14 0.88 -0.75 4.34 4.60 3hikA1 ARG 396 HB2 0.09 0.11 0.16 -0.04 1.90 2.22 3hikA1 ARG 396 HB3 -0.09 -0.11 0.16 -0.04 1.80 1.71 3hikA1 ARG 396 HG2 -0.00 -0.02 -0.10 -0.04 1.67 1.51 3hikA1 ARG 396 HG3 0.04 0.07 -0.41 -0.04 1.67 1.33 3hikA1 ARG 396 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.11 3hikA1 ARG 396 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.14 3hikA1 GLN 397 H 0.00 0.16 -0.32 -0.55 8.47 7.77 3hikA1 GLN 397 HA -0.02 0.33 0.24 -0.75 4.36 4.15 3hikA1 GLN 397 HB2 -0.05 -0.05 0.06 -0.04 2.15 2.07 3hikA1 GLN 397 HB3 0.02 -0.04 0.06 -0.04 2.02 2.01 3hikA1 GLN 397 HG2 0.07 0.03 -0.22 -0.04 2.40 2.24 3hikA1 GLN 397 HG3 -0.38 0.10 0.04 -0.04 2.39 2.12 3hikA1 GLN 397 HE21 0.06 -0.07 -0.01 -0.04 6.97 6.91 3hikA1 GLN 397 HE22 0.24 0.08 -0.08 -0.04 7.69 7.89 3hikA1 GLU 398 H 0.03 0.09 -0.17 -0.55 8.60 8.01 3hikA1 GLU 398 HA 0.11 0.02 0.40 -0.75 4.29 4.08 3hikA1 GLU 398 HB2 -0.00 0.07 0.00 -0.04 2.09 2.11 3hikA1 GLU 398 HB3 0.03 -0.01 0.08 -0.04 1.99 2.05 3hikA1 GLU 398 HG2 -0.03 0.01 -0.11 -0.04 2.34 2.17 3hikA1 GLU 398 HG3 -0.02 0.06 -0.03 -0.04 2.34 2.31 3hikA1 GLU 399 H -0.11 0.53 -0.36 -0.55 8.60 8.12 3hikA1 GLU 399 HA -0.17 0.06 0.47 -0.75 4.29 3.90 3hikA1 GLU 399 HB2 -0.96 0.16 0.08 -0.04 2.09 1.33 3hikA1 GLU 399 HB3 -1.01 -0.03 0.11 -0.04 1.99 1.02 3hikA1 GLU 399 HG2 -0.20 -0.14 -0.00 -0.04 2.34 1.96 3hikA1 GLU 399 HG3 -0.38 0.01 0.05 -0.04 2.34 1.98 3hikA1 ALA 400 H 0.09 0.59 -0.29 -0.55 8.40 8.25 3hikA1 ALA 400 HA 0.21 0.09 0.60 -0.75 4.34 4.48 3hikA1 ALA 400 HB3 0.19 0.02 -0.05 -0.04 1.41 1.53 3hikA1 GLU 401 H 0.13 0.27 -0.21 -0.55 8.60 8.24 3hikA1 GLU 401 HA -0.09 0.14 0.58 -0.75 4.29 4.16 3hikA1 GLU 401 HB2 -0.02 0.10 0.15 -0.04 2.09 2.28 3hikA1 GLU 401 HB3 -0.10 -0.06 0.06 -0.04 1.99 1.85 3hikA1 GLU 401 HG2 -0.32 -0.07 -0.05 -0.04 2.34 1.86 3hikA1 GLU 401 HG3 0.10 0.10 0.14 -0.04 2.34 2.65 3hikA1 ASP 402 H -0.05 0.67 0.30 -0.55 8.40 8.77 3hikA1 ASP 402 HA 0.00 0.19 0.64 -0.75 4.63 4.70 3hikA1 ASP 402 HB2 0.04 0.15 -0.09 -0.04 2.71 2.77 3hikA1 ASP 402 HB3 0.03 -0.06 0.07 -0.04 2.70 2.70 3hikA1 PRO 403 HA -0.00 0.07 0.37 -0.51 4.44 4.38 3hikA1 PRO 403 HB2 -0.00 0.05 -0.03 -0.04 2.28 2.26 3hikA1 PRO 403 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 3hikA1 PRO 403 HG2 -0.01 0.07 0.06 -0.04 2.03 2.11 3hikA1 PRO 403 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 3hikA1 PRO 403 HD2 -0.00 0.09 0.16 -0.04 3.68 3.89 3hikA1 PRO 403 HD3 -0.01 0.25 0.02 -0.04 3.65 3.87 3hikA1 ALA 404 H 0.01 0.12 -0.29 -0.55 8.40 7.69 3hikA1 ALA 404 HA 0.01 0.11 0.42 -0.75 4.34 4.12 3hikA1 ALA 404 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 3hikA1 CYS 405 H 0.02 0.31 -0.50 -0.55 8.50 7.79 3hikA1 CYS 405 HA 0.03 0.13 0.54 -0.75 4.58 4.54 3hikA1 CYS 405 HB2 0.02 0.20 -0.07 -0.04 2.97 3.08 3hikA1 CYS 405 HB3 0.03 -0.09 -0.03 -0.04 2.97 2.84 3hikA1 ILE 406 H 0.04 0.29 -0.33 -0.55 8.25 7.70 3hikA1 ILE 406 HA 0.10 0.01 0.32 -0.75 4.18 3.86 3hikA1 ILE 406 HB 0.19 -0.05 0.03 -0.04 1.89 2.02 3hikA1 ILE 406 HG12 0.04 0.09 -0.05 -0.04 1.49 1.52 3hikA1 ILE 406 HG13 0.10 -0.15 -0.21 -0.04 1.21 0.91 3hikA1 ILE 406 HG23 0.04 0.10 0.07 -0.04 0.93 1.11 3hikA1 ILE 406 HD13 0.09 -0.00 -0.16 -0.04 0.88 0.77 3hikA1 PRO 407 HA 0.15 0.06 0.38 -0.51 4.44 4.52 3hikA1 PRO 407 HB2 0.58 0.04 -0.24 -0.04 2.28 2.61 3hikA1 PRO 407 HB3 0.24 -0.01 0.04 -0.04 2.02 2.25 3hikA1 PRO 407 HG2 0.13 0.01 -0.07 -0.04 2.03 2.06 3hikA1 PRO 407 HG3 0.09 0.02 -0.02 -0.04 2.03 2.08 3hikA1 PRO 407 HD2 0.24 0.09 0.06 -0.04 3.68 4.03 3hikA1 PRO 407 HD3 0.09 0.11 0.11 -0.04 3.65 3.91 3hikA1 ILE 408 H 0.11 0.07 0.14 -0.55 8.25 8.01 3hikA1 ILE 408 HA -0.12 0.27 0.58 -0.75 4.18 4.16 3hikA1 ILE 408 HB -0.04 -0.09 0.06 -0.04 1.89 1.78 3hikA1 ILE 408 HG12 -0.05 0.18 -0.29 -0.04 1.49 1.30 3hikA1 ILE 408 HG13 0.02 -0.04 -0.02 -0.04 1.21 1.14 3hikA1 ILE 408 HG23 -0.62 0.02 -0.06 -0.04 0.93 0.23 3hikA1 ILE 408 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.81 3hikA1 PHE 409 H 0.23 0.09 0.00 -0.55 8.34 8.11 3hikA1 PHE 409 HA -0.21 0.19 0.84 -0.75 4.62 4.69 3hikA1 PHE 409 HB2 0.02 -0.07 -0.00 -0.04 3.15 3.06 3hikA1 PHE 409 HB3 -0.03 -0.01 -0.06 -0.04 3.06 2.92 3hikA1 PHE 409 HD2 -0.08 -0.10 -0.03 -0.04 7.28 7.03 3hikA1 PHE 409 HE2 -0.05 0.02 -0.05 -0.04 7.38 7.25 3hikA1 PHE 409 HZ -0.02 0.03 -0.08 -0.04 7.32 7.21 3hikA1 TRP 410 H -0.37 0.18 0.17 -0.55 7.97 7.40 3hikA1 TRP 410 HA 0.11 0.10 0.05 -0.75 4.62 4.13 3hikA1 TRP 410 HB2 0.11 -0.04 0.04 -0.04 3.23 3.29 3hikA1 TRP 410 HB3 0.12 0.09 0.05 -0.04 3.23 3.45 3hikA1 TRP 410 HD1 0.13 0.16 -0.57 -0.04 7.22 6.90 3hikA1 TRP 410 HE1 0.11 0.53 -0.12 -0.04 10.20 10.68 3hikA1 TRP 410 HE3 0.13 -0.08 -0.70 -0.04 7.59 6.91 3hikA1 TRP 410 HZ2 -0.04 0.32 0.01 -0.04 7.44 7.69 3hikA1 TRP 410 HZ3 0.02 0.24 -0.28 -0.04 7.13 7.06 3hikA1 TRP 410 HH2 -0.15 0.12 -0.31 -0.04 7.19 6.81 3hikA1 VAL 411 H 0.34 0.15 0.02 -0.55 8.24 8.19 3hikA1 VAL 411 HA 0.15 0.18 0.77 -0.75 4.13 4.48 3hikA1 VAL 411 HB 0.17 -0.02 0.07 -0.04 2.12 2.29 3hikA1 VAL 411 HG13 0.25 0.01 -0.18 -0.04 0.97 1.01 3hikA1 VAL 411 HG23 -0.04 -0.02 -0.15 -0.04 0.95 0.70 3hikA1 SER 412 H 0.11 0.44 0.25 -0.55 8.46 8.71 3hikA1 SER 412 HA 0.35 0.17 0.82 -0.75 4.49 5.08 3hikA1 SER 412 HB2 0.11 -0.08 0.01 -0.04 3.95 3.95 3hikA1 SER 412 HB3 0.08 0.11 -0.07 -0.04 3.93 4.01 3hikA1 LYS 413 H 0.15 0.28 0.21 -0.55 8.42 8.51 3hikA1 LYS 413 HA 0.02 0.19 0.58 -0.75 4.32 4.35 3hikA1 LYS 413 HB2 0.04 -0.11 -0.07 -0.04 1.87 1.69 3hikA1 LYS 413 HB3 -0.02 0.03 0.03 -0.04 1.79 1.78 3hikA1 LYS 413 HG2 0.00 0.39 -0.12 -0.04 1.46 1.68 3hikA1 LYS 413 HG3 0.04 -0.22 -0.63 -0.04 1.46 0.61 3hikA1 LYS 413 HD2 -0.01 -0.10 -0.23 -0.04 1.69 1.31 3hikA1 LYS 413 HD3 -0.04 0.05 -0.19 -0.04 1.68 1.47 3hikA1 LYS 413 HE2 -0.02 0.07 -0.67 -0.04 2.99 2.33 3hikA1 LYS 413 HE3 -0.00 -0.13 -0.25 -0.04 2.99 2.57 3hikA1 TRP 414 H -0.32 0.35 0.18 -0.55 7.97 7.63 3hikA1 TRP 414 HA 0.03 0.20 0.68 -0.75 4.62 4.78 3hikA1 TRP 414 HB2 -0.10 0.01 0.05 -0.04 3.23 3.15 3hikA1 TRP 414 HB3 0.00 0.03 -0.08 -0.04 3.23 3.15 3hikA1 TRP 414 HD1 0.06 0.02 -0.29 -0.04 7.22 6.97 3hikA1 TRP 414 HE1 0.11 0.03 -0.09 -0.04 10.20 10.21 3hikA1 TRP 414 HE3 -0.10 -0.05 -0.39 -0.04 7.59 7.02 3hikA1 TRP 414 HZ2 0.32 0.02 -0.05 -0.04 7.44 7.69 3hikA1 TRP 414 HZ3 -0.01 -0.07 -0.02 -0.04 7.13 6.99 3hikA1 TRP 414 HH2 0.05 0.02 -0.04 -0.04 7.19 7.19 3hikA1 VAL 415 H 0.27 0.72 0.28 -0.55 8.24 8.96 3hikA1 VAL 415 HA 0.08 0.12 0.70 -0.75 4.13 4.27 3hikA1 VAL 415 HB 0.13 0.00 -0.04 -0.04 2.12 2.17 3hikA1 VAL 415 HG13 0.43 -0.02 -0.02 -0.04 0.97 1.32 3hikA1 VAL 415 HG23 0.03 0.02 -0.16 -0.04 0.95 0.81 3hikA1 ASP 416 H 0.34 0.24 0.09 -0.55 8.40 8.52 3hikA1 ASP 416 HA 0.07 0.10 0.82 -0.75 4.63 4.87 3hikA1 ASP 416 HB2 0.17 0.04 0.09 -0.04 2.71 2.97 3hikA1 ASP 416 HB3 0.29 0.05 0.24 -0.04 2.70 3.24 3hikA1 TYR 417 H 0.42 0.54 0.29 -0.55 8.29 9.00 3hikA1 TYR 417 HA 0.16 0.18 0.83 -0.75 4.56 4.98 3hikA1 TYR 417 HB2 0.40 0.04 0.02 -0.04 3.06 3.49 3hikA1 TYR 417 HB3 0.51 -0.06 0.24 -0.04 2.98 3.63 3hikA1 TYR 417 HD2 0.01 -0.08 0.05 -0.04 7.15 7.09 3hikA1 TYR 417 HE2 -0.02 0.03 -0.02 -0.04 6.85 6.80 3hikA1 SER 418 H 0.31 0.17 -0.26 -0.55 8.46 8.13 3hikA1 SER 418 HA 0.30 -0.00 0.37 -0.75 4.49 4.40 3hikA1 SER 418 HB2 0.32 0.10 -0.00 -0.04 3.95 4.33 3hikA1 SER 418 HB3 0.48 -0.00 -0.06 -0.04 3.93 4.31 3hikA1 ASP 419 H 0.21 0.06 -0.23 -0.55 8.40 7.90 3hikA1 ASP 419 HA 0.10 0.11 0.54 -0.75 4.63 4.62 3hikA1 ASP 419 HB2 0.15 -0.05 0.00 -0.04 2.71 2.77 3hikA1 ASP 419 HB3 0.07 0.05 -0.04 -0.04 2.70 2.74 3hikA1 LYS 420 H 0.15 0.19 -0.30 -0.55 8.42 7.90 3hikA1 LYS 420 HA -0.16 0.27 0.99 -0.75 4.32 4.65 3hikA1 LYS 420 HB2 -0.69 -0.02 0.04 -0.04 1.87 1.16 3hikA1 LYS 420 HB3 -1.07 0.00 -0.02 -0.04 1.79 0.65 3hikA1 LYS 420 HG2 -0.00 -0.05 -0.45 -0.04 1.46 0.92 3hikA1 LYS 420 HG3 0.09 -0.01 -0.08 -0.04 1.46 1.41 3hikA1 TYR 421 H 0.10 0.54 0.35 -0.55 8.29 8.73 3hikA1 TYR 421 HA 0.13 0.23 1.12 -0.75 4.56 5.27 3hikA1 TYR 421 HB2 0.11 0.00 0.09 -0.04 3.06 3.23 3hikA1 TYR 421 HB3 0.33 -0.04 -0.07 -0.04 2.98 3.16 3hikA1 TYR 421 HD2 -0.78 0.01 -0.00 -0.04 7.15 6.33 3hikA1 TYR 421 HE2 -0.46 0.01 -0.04 -0.04 6.85 6.31 3hikA1 GLY 422 H 0.43 0.39 0.06 -0.55 8.43 8.76 3hikA1 GLY 422 HA2 0.29 0.10 0.33 -0.51 4.01 4.22 3hikA1 GLY 422 HA3 0.23 0.13 0.55 -0.51 4.01 4.41 3hikA1 LEU 423 H -0.01 0.65 0.22 -0.55 8.37 8.68 3hikA1 LEU 423 HA -0.09 0.13 1.03 -0.75 4.35 4.67 3hikA1 LEU 423 HB2 -0.53 -0.03 0.01 -0.04 1.64 1.05 3hikA1 LEU 423 HB3 -0.43 0.02 0.16 -0.04 1.64 1.35 3hikA1 LEU 423 HG -0.31 0.18 0.06 -0.04 1.64 1.53 3hikA1 LEU 423 HD13 -1.50 -0.04 -0.10 -0.04 0.93 -0.74 3hikA1 LEU 423 HD23 -0.37 -0.02 -0.32 -0.04 0.89 0.15 3hikA1 GLY 424 H -0.22 0.59 0.39 -0.55 8.43 8.64 3hikA1 GLY 424 HA2 -0.68 0.27 1.12 -0.51 4.01 4.20 3hikA1 GLY 424 HA3 -1.18 -0.00 0.36 -0.51 4.01 2.68 3hikA1 TYR 425 H -0.54 0.63 0.40 -0.55 8.29 8.23 3hikA1 TYR 425 HA 0.03 0.16 0.79 -0.75 4.56 4.79 3hikA1 TYR 425 HB2 0.03 0.10 0.05 -0.04 3.06 3.21 3hikA1 TYR 425 HB3 -0.05 -0.01 -0.34 -0.04 2.98 2.54 3hikA1 TYR 425 HD2 -0.13 0.05 -0.44 -0.04 7.15 6.59 3hikA1 TYR 425 HE2 -0.12 0.04 -0.29 -0.04 6.85 6.45 3hikA1 GLN 426 H 0.16 0.62 0.34 -0.55 8.47 9.05 3hikA1 GLN 426 HA -0.08 0.29 1.03 -0.75 4.36 4.85 3hikA1 GLN 426 HB2 -0.01 0.01 -0.07 -0.04 2.15 2.04 3hikA1 GLN 426 HB3 0.04 -0.17 0.10 -0.04 2.02 1.94 3hikA1 GLN 426 HG2 -0.03 0.20 -0.08 -0.04 2.40 2.45 3hikA1 GLN 426 HG3 -0.04 0.12 -0.03 -0.04 2.39 2.40 3hikA1 GLN 426 HE21 -0.03 0.03 -0.08 -0.04 6.97 6.85 3hikA1 GLN 426 HE22 -0.03 0.06 -0.04 -0.04 7.69 7.63 3hikA1 LEU 427 H -0.02 0.54 0.17 -0.55 8.37 8.52 3hikA1 LEU 427 HA 0.01 0.24 0.97 -0.75 4.35 4.83 3hikA1 LEU 427 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.58 3hikA1 LEU 427 HB3 0.03 -0.06 0.10 -0.04 1.64 1.68 3hikA1 LEU 427 HG 0.16 -0.00 -0.23 -0.04 1.64 1.53 3hikA1 LEU 427 HD13 -0.25 0.02 -0.11 -0.04 0.93 0.54 3hikA1 LEU 427 HD23 0.06 -0.01 -0.27 -0.04 0.89 0.64 3hikA1 CYS 428 H -0.42 0.34 0.28 -0.55 8.50 8.16 3hikA1 CYS 428 HA -0.30 0.09 0.18 -0.75 4.58 3.80 3hikA1 CYS 428 HB2 -1.01 0.18 0.05 -0.04 2.97 2.14 3hikA1 CYS 428 HB3 -2.15 -0.00 0.02 -0.04 2.97 0.79 3hikA1 ASP 429 H -0.07 -0.06 -0.42 -0.55 8.40 7.30 3hikA1 ASP 429 HA -0.11 0.29 0.88 -0.75 4.63 4.93 3hikA1 ASP 429 HB2 0.01 0.04 0.19 -0.04 2.71 2.90 3hikA1 ASP 429 HB3 0.02 0.06 0.09 -0.04 2.70 2.83 3hikA1 ASN 430 H -0.08 0.46 -0.26 -0.55 8.53 8.11 3hikA1 ASN 430 HA -0.05 0.07 0.29 -0.75 4.76 4.32 3hikA1 ASN 430 HB2 -0.02 0.11 0.22 -0.04 2.88 3.15 3hikA1 ASN 430 HB3 -0.03 -0.03 0.16 -0.04 2.79 2.85 3hikA1 ASN 430 HD21 -0.03 0.01 -0.09 -0.04 7.03 6.88 3hikA1 ASN 430 HD22 -0.03 0.03 -0.12 -0.04 7.74 7.59 3hikA1 SER 431 H -0.04 -0.06 -0.39 -0.55 8.46 7.42 3hikA1 SER 431 HA -0.06 0.22 0.57 -0.75 4.49 4.46 3hikA1 SER 431 HB2 -0.22 0.12 0.03 -0.04 3.95 3.84 3hikA1 SER 431 HB3 -0.13 -0.12 0.08 -0.04 3.93 3.72 3hikA1 VAL 432 H -0.13 0.57 0.36 -0.55 8.24 8.50 3hikA1 VAL 432 HA -0.25 0.23 1.04 -0.75 4.13 4.40 3hikA1 VAL 432 HB -0.11 0.00 0.11 -0.04 2.12 2.08 3hikA1 VAL 432 HG13 -0.18 0.01 -0.00 -0.04 0.97 0.76 3hikA1 VAL 432 HG23 -0.07 0.02 -0.15 -0.04 0.95 0.71 3hikA1 GLY 433 H -0.90 0.61 0.39 -0.55 8.43 7.97 3hikA1 GLY 433 HA2 -0.35 0.24 0.79 -0.51 4.01 4.18 3hikA1 GLY 433 HA3 -0.69 -0.04 0.42 -0.51 4.01 3.19 3hikA1 VAL 434 H -0.30 0.53 0.39 -0.55 8.24 8.32 3hikA1 VAL 434 HA -0.51 0.29 1.07 -0.75 4.13 4.23 3hikA1 VAL 434 HB -1.06 -0.09 0.04 -0.04 2.12 0.97 3hikA1 VAL 434 HG13 -0.93 -0.01 -0.35 -0.04 0.97 -0.36 3hikA1 VAL 434 HG23 -0.43 0.01 -0.21 -0.04 0.95 0.28 3hikA1 LEU 435 H -0.16 0.61 0.26 -0.55 8.37 8.54 3hikA1 LEU 435 HA -0.01 0.25 1.00 -0.75 4.35 4.84 3hikA1 LEU 435 HB2 0.11 0.04 0.08 -0.04 1.64 1.83 3hikA1 LEU 435 HB3 0.10 -0.11 0.22 -0.04 1.64 1.81 3hikA1 LEU 435 HG 0.25 -0.08 -0.07 -0.04 1.64 1.70 3hikA1 LEU 435 HD13 0.11 0.05 -0.05 -0.04 0.93 1.00 3hikA1 LEU 435 HD23 0.28 0.03 -0.10 -0.04 0.89 1.06 3hikA1 PHE 436 H 0.12 0.53 0.12 -0.55 8.34 8.55 3hikA1 PHE 436 HA 0.15 0.11 0.60 -0.75 4.62 4.73 3hikA1 PHE 436 HB2 0.09 0.05 0.08 -0.04 3.15 3.34 3hikA1 PHE 436 HB3 0.12 -0.09 0.09 -0.04 3.06 3.13 3hikA1 PHE 436 HD2 0.16 0.11 -0.16 -0.04 7.28 7.35 3hikA1 PHE 436 HE2 0.13 -0.01 -0.12 -0.04 7.38 7.33 3hikA1 PHE 436 HZ 0.07 0.12 -0.02 -0.04 7.32 7.44 3hikA1 ASN 437 H 0.36 0.76 0.34 -0.55 8.53 9.44 3hikA1 ASN 437 HA 0.19 0.08 0.36 -0.75 4.76 4.64 3hikA1 ASN 437 HB2 0.16 0.02 0.06 -0.04 2.88 3.08 3hikA1 ASN 437 HB3 0.12 0.02 0.01 -0.04 2.79 2.90 3hikA1 ASN 437 HD21 0.14 0.02 -0.41 -0.04 7.03 6.74 3hikA1 ASN 437 HD22 0.09 0.09 -0.39 -0.04 7.74 7.49 3hikA1 ASP 438 H 0.18 0.03 -0.25 -0.55 8.40 7.81 3hikA1 ASP 438 HA 0.07 0.20 0.60 -0.75 4.63 4.74 3hikA1 ASP 438 HB2 0.04 0.02 0.18 -0.04 2.71 2.90 3hikA1 ASP 438 HB3 0.05 0.02 0.07 -0.04 2.70 2.80 3hikA1 SER 439 H 0.14 0.48 -0.54 -0.55 8.46 7.99 3hikA1 SER 439 HA 0.09 0.10 0.29 -0.75 4.49 4.22 3hikA1 SER 439 HB2 0.04 0.19 0.01 -0.04 3.95 4.14 3hikA1 SER 439 HB3 0.03 -0.01 0.23 -0.04 3.93 4.14 3hikA1 THR 440 H 0.16 -0.10 -0.36 -0.55 8.28 7.43 3hikA1 THR 440 HA -0.07 0.39 0.87 -0.75 4.39 4.82 3hikA1 THR 440 HB -0.14 0.04 0.10 -0.04 4.32 4.28 3hikA1 THR 440 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 3hikA1 ARG 441 H -0.17 0.53 0.37 -0.55 8.46 8.63 3hikA1 ARG 441 HA 0.02 0.28 1.15 -0.75 4.34 5.04 3hikA1 ARG 441 HB2 -0.24 -0.05 0.12 -0.04 1.90 1.68 3hikA1 ARG 441 HB3 -0.11 -0.05 0.02 -0.04 1.80 1.62 3hikA1 ARG 441 HG2 -0.00 0.00 0.06 -0.04 1.67 1.69 3hikA1 ARG 441 HG3 -0.06 0.04 -0.48 -0.04 1.67 1.13 3hikA1 ARG 441 HD2 -0.45 -0.02 -0.06 -0.04 3.22 2.65 3hikA1 ARG 441 HD3 -0.30 -0.15 -0.08 -0.04 3.22 2.65 3hikA1 LEU 442 H -0.04 0.43 0.38 -0.55 8.37 8.59 3hikA1 LEU 442 HA 0.16 0.31 1.08 -0.75 4.35 5.15 3hikA1 LEU 442 HB2 0.44 -0.03 -0.13 -0.04 1.64 1.88 3hikA1 LEU 442 HB3 0.16 -0.03 0.04 -0.04 1.64 1.76 3hikA1 LEU 442 HG 0.07 0.03 -0.29 -0.04 1.64 1.42 3hikA1 LEU 442 HD13 0.08 0.03 -0.08 -0.04 0.93 0.92 3hikA1 LEU 442 HD23 0.14 -0.02 -0.24 -0.04 0.89 0.73 3hikA1 ILE 443 H 0.04 0.45 0.34 -0.55 8.25 8.54 3hikA1 ILE 443 HA -0.13 0.24 1.02 -0.75 4.18 4.55 3hikA1 ILE 443 HB 0.01 -0.03 0.15 -0.04 1.89 1.98 3hikA1 ILE 443 HG12 -0.01 0.04 -0.12 -0.04 1.49 1.36 3hikA1 ILE 443 HG13 -0.05 -0.03 -0.30 -0.04 1.21 0.79 3hikA1 ILE 443 HG23 -0.26 0.01 -0.22 -0.04 0.93 0.41 3hikA1 ILE 443 HD13 -0.02 0.02 -0.18 -0.04 0.88 0.66 3hikA1 LEU 444 H -0.09 0.60 0.30 -0.55 8.37 8.64 3hikA1 LEU 444 HA 0.11 0.24 0.92 -0.75 4.35 4.87 3hikA1 LEU 444 HB2 0.01 -0.05 -0.01 -0.04 1.64 1.55 3hikA1 LEU 444 HB3 -0.03 -0.03 0.21 -0.04 1.64 1.75 3hikA1 LEU 444 HG 0.03 0.13 -0.11 -0.04 1.64 1.65 3hikA1 LEU 444 HD13 0.06 0.04 -0.28 -0.04 0.93 0.71 3hikA1 LEU 444 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 3hikA1 TYR 445 H 0.44 0.57 0.21 -0.55 8.29 8.96 3hikA1 TYR 445 HA 0.01 0.08 0.50 -0.75 4.56 4.39 3hikA1 TYR 445 HB2 0.03 -0.07 0.18 -0.04 3.06 3.16 3hikA1 TYR 445 HB3 0.03 -0.06 0.17 -0.04 2.98 3.07 3hikA1 TYR 445 HD2 0.05 0.08 -0.06 -0.04 7.15 7.18 3hikA1 TYR 445 HE2 0.09 0.02 -0.11 -0.04 6.85 6.81 3hikA1 ASN 446 H 0.12 0.16 0.14 -0.55 8.53 8.41 3hikA1 ASN 446 HA 0.02 0.28 0.26 -0.75 4.76 4.57 3hikA1 ASN 446 HB2 0.01 0.10 0.13 -0.04 2.88 3.08 3hikA1 ASN 446 HB3 0.01 0.00 -0.06 -0.04 2.79 2.70 3hikA1 ASN 446 HD21 0.04 -0.05 0.03 -0.04 7.03 7.01 3hikA1 ASN 446 HD22 0.02 0.41 0.14 -0.04 7.74 8.26 3hikA1 ASP 447 H 0.11 -0.05 -0.38 -0.55 8.40 7.53 3hikA1 ASP 447 HA 0.03 0.22 0.69 -0.75 4.63 4.82 3hikA1 ASP 447 HB2 0.03 0.07 0.11 -0.04 2.71 2.87 3hikA1 ASP 447 HB3 0.05 0.05 0.08 -0.04 2.70 2.84 3hikA1 GLY 448 H 0.06 0.47 -0.26 -0.55 8.43 8.15 3hikA1 GLY 448 HA2 0.03 0.10 0.24 -0.51 4.01 3.86 3hikA1 GLY 448 HA3 0.02 0.13 0.30 -0.51 4.01 3.95 3hikA1 ASP 449 H 0.04 -0.13 -0.41 -0.55 8.40 7.35 3hikA1 ASP 449 HA 0.02 0.28 0.99 -0.75 4.63 5.18 3hikA1 ASP 449 HB2 0.02 0.15 -0.07 -0.04 2.71 2.77 3hikA1 ASP 449 HB3 0.01 -0.02 -0.00 -0.04 2.70 2.65 3hikA1 SER 450 H 0.05 -0.06 0.11 -0.55 8.46 8.02 3hikA1 SER 450 HA 0.00 0.15 0.51 -0.75 4.49 4.39 3hikA1 SER 450 HB2 -0.05 -0.14 0.20 -0.04 3.95 3.92 3hikA1 SER 450 HB3 -0.27 0.12 0.09 -0.04 3.93 3.83 3hikA1 LEU 451 H 0.04 0.92 0.54 -0.55 8.37 9.33 3hikA1 LEU 451 HA 0.16 0.35 1.15 -0.75 4.35 5.26 3hikA1 LEU 451 HB2 0.03 -0.10 -0.13 -0.04 1.64 1.39 3hikA1 LEU 451 HB3 0.05 -0.01 -0.11 -0.04 1.64 1.52 3hikA1 LEU 451 HG 0.04 0.03 -0.26 -0.04 1.64 1.41 3hikA1 LEU 451 HD13 -0.02 -0.02 -0.33 -0.04 0.93 0.52 3hikA1 LEU 451 HD23 0.04 0.02 -0.13 -0.04 0.89 0.78 3hikA1 GLN 452 H 0.12 0.55 0.37 -0.55 8.47 8.96 3hikA1 GLN 452 HA -0.33 0.29 0.96 -0.75 4.36 4.54 3hikA1 GLN 452 HB2 0.16 -0.01 -0.02 -0.04 2.15 2.24 3hikA1 GLN 452 HB3 0.12 -0.05 0.14 -0.04 2.02 2.19 3hikA1 GLN 452 HG2 -0.17 0.00 -0.28 -0.04 2.40 1.91 3hikA1 GLN 452 HG3 -0.62 0.02 -0.03 -0.04 2.39 1.72 3hikA1 GLN 452 HE21 0.19 0.04 -0.09 -0.04 6.97 7.07 3hikA1 GLN 452 HE22 -0.03 0.02 -0.12 -0.04 7.69 7.52 3hikA1 TYR 453 H -0.07 0.64 0.34 -0.55 8.29 8.66 3hikA1 TYR 453 HA -0.06 0.31 1.14 -0.75 4.56 5.20 3hikA1 TYR 453 HB2 -0.04 -0.05 -0.03 -0.04 3.06 2.90 3hikA1 TYR 453 HB3 -0.07 -0.06 0.11 -0.04 2.98 2.93 3hikA1 TYR 453 HD2 0.00 0.03 -0.06 -0.04 7.15 7.08 3hikA1 TYR 453 HE2 0.03 -0.04 -0.13 -0.04 6.85 6.67 3hikA1 ILE 454 H -0.40 0.74 0.37 -0.55 8.25 8.41 3hikA1 ILE 454 HA -0.31 0.34 1.11 -0.75 4.18 4.57 3hikA1 ILE 454 HB -0.35 -0.05 0.17 -0.04 1.89 1.62 3hikA1 ILE 454 HG12 -0.23 0.04 -0.15 -0.04 1.49 1.11 3hikA1 ILE 454 HG13 -0.26 -0.12 -0.45 -0.04 1.21 0.35 3hikA1 ILE 454 HG23 -0.24 0.08 -0.12 -0.04 0.93 0.61 3hikA1 ILE 454 HD13 -0.63 -0.00 -0.10 -0.04 0.88 0.10 3hikA1 GLU 455 H -0.31 0.67 0.15 -0.55 8.60 8.57 3hikA1 GLU 455 HA -0.37 0.08 0.57 -0.75 4.29 3.81 3hikA1 GLU 455 HB2 -0.12 -0.05 0.12 -0.04 2.09 2.00 3hikA1 GLU 455 HB3 -0.08 -0.12 0.17 -0.04 1.99 1.93 3hikA1 GLU 455 HG2 -0.02 -0.00 -0.00 -0.04 2.34 2.28 3hikA1 GLU 455 HG3 -0.29 0.06 -0.07 -0.04 2.34 2.00 3hikA1 ARG 456 H -0.06 0.10 0.15 -0.55 8.46 8.10 3hikA1 ARG 456 HA -0.04 0.33 0.45 -0.75 4.34 4.33 3hikA1 ARG 456 HB2 -0.01 0.02 0.16 -0.04 1.90 2.03 3hikA1 ARG 456 HB3 -0.01 -0.08 0.10 -0.04 1.80 1.78 3hikA1 ARG 456 HG2 -0.00 -0.00 0.06 -0.04 1.67 1.68 3hikA1 ARG 456 HG3 0.01 0.13 0.11 -0.04 1.67 1.87 3hikA1 ARG 456 HD2 0.01 0.04 0.05 -0.04 3.22 3.28 3hikA1 ARG 456 HD3 0.00 -0.07 0.01 -0.04 3.22 3.12 3hikA1 ASP 457 H -0.04 -0.01 -0.11 -0.55 8.40 7.70 3hikA1 ASP 457 HA -0.02 0.17 0.31 -0.75 4.63 4.34 3hikA1 ASP 457 HB2 -0.01 0.06 0.15 -0.04 2.71 2.87 3hikA1 ASP 457 HB3 -0.01 0.01 0.09 -0.04 2.70 2.75 3hikA1 GLY 458 H -0.07 0.39 -0.97 -0.55 8.43 7.23 3hikA1 GLY 458 HA2 -0.07 0.11 0.23 -0.51 4.01 3.77 3hikA1 GLY 458 HA3 -0.03 0.12 0.58 -0.51 4.01 4.16 3hikA1 THR 459 H -0.05 -0.05 -0.33 -0.55 8.28 7.30 3hikA1 THR 459 HA -0.02 0.08 0.43 -0.75 4.39 4.13 3hikA1 THR 459 HB -0.04 -0.12 0.07 -0.04 4.32 4.18 3hikA1 THR 459 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 3hikA1 GLU 460 H -0.01 0.16 0.26 -0.55 8.60 8.47 3hikA1 GLU 460 HA -0.13 0.36 1.07 -0.75 4.29 4.85 3hikA1 GLU 460 HB2 -0.04 0.11 0.05 -0.04 2.09 2.17 3hikA1 GLU 460 HB3 0.02 -0.05 0.17 -0.04 1.99 2.09 3hikA1 GLU 460 HG2 -0.13 -0.06 -0.20 -0.04 2.34 1.92 3hikA1 GLU 460 HG3 -0.19 0.04 -0.03 -0.04 2.34 2.12 3hikA1 SER 461 H -0.11 0.62 0.38 -0.55 8.46 8.81 3hikA1 SER 461 HA 0.04 0.16 0.94 -0.75 4.49 4.87 3hikA1 SER 461 HB2 0.10 -0.05 0.04 -0.04 3.95 4.00 3hikA1 SER 461 HB3 0.05 0.03 -0.08 -0.04 3.93 3.89 3hikA1 TYR 462 H 0.17 0.22 0.21 -0.55 8.29 8.34 3hikA1 TYR 462 HA 0.03 0.34 1.11 -0.75 4.56 5.27 3hikA1 TYR 462 HB2 -0.00 -0.03 0.19 -0.04 3.06 3.18 3hikA1 TYR 462 HB3 -0.04 0.01 0.07 -0.04 2.98 2.99 3hikA1 TYR 462 HD2 -0.04 0.02 -0.01 -0.04 7.15 7.09 3hikA1 TYR 462 HE2 0.08 -0.00 -0.06 -0.04 6.85 6.82 3hikA1 LEU 463 H 0.06 0.61 0.36 -0.55 8.37 8.85 3hikA1 LEU 463 HA 0.04 0.11 0.61 -0.75 4.35 4.36 3hikA1 LEU 463 HB2 0.01 -0.02 0.13 -0.04 1.64 1.71 3hikA1 LEU 463 HB3 0.03 0.09 -0.03 -0.04 1.64 1.69 3hikA1 LEU 463 HG -0.00 -0.02 -0.19 -0.04 1.64 1.39 3hikA1 LEU 463 HD13 0.01 -0.02 -0.35 -0.04 0.93 0.53 3hikA1 LEU 463 HD23 -0.05 0.00 -0.19 -0.04 0.89 0.62 3hikA1 THR 464 H 0.01 0.17 0.18 -0.55 8.28 8.09 3hikA1 THR 464 HA 0.01 0.29 1.02 -0.75 4.39 4.96 3hikA1 THR 464 HB 0.01 -0.09 0.09 -0.04 4.32 4.29 3hikA1 THR 464 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 3hikA1 VAL 465 H 0.01 0.81 0.29 -0.55 8.24 8.80 3hikA1 VAL 465 HA -0.02 0.02 0.52 -0.75 4.13 3.89 3hikA1 VAL 465 HB 0.01 -0.00 0.19 -0.04 2.12 2.28 3hikA1 VAL 465 HG13 -0.00 -0.00 -0.05 -0.04 0.97 0.87 3hikA1 VAL 465 HG23 0.01 0.04 -0.01 -0.04 0.95 0.95 3hikA1 SER 466 H 0.01 -0.12 -0.24 -0.55 8.46 7.57 3hikA1 SER 466 HA 0.04 0.14 0.36 -0.75 4.49 4.28 3hikA1 SER 466 HB2 0.03 0.03 0.02 -0.04 3.95 3.98 3hikA1 SER 466 HB3 0.02 0.01 0.04 -0.04 3.93 3.96 3hikA1 SER 467 H 0.02 -0.11 -0.05 -0.55 8.46 7.77 3hikA1 SER 467 HA 0.04 0.07 0.60 -0.75 4.49 4.46 3hikA1 SER 467 HB2 0.02 0.00 0.10 -0.04 3.95 4.04 3hikA1 SER 467 HB3 0.02 -0.08 0.15 -0.04 3.93 3.97 3hikA1 HIS 468 H 0.10 0.07 -0.03 -0.55 8.41 8.00 3hikA1 HIS 468 HA -0.01 0.40 0.82 -0.75 4.63 5.08 3hikA1 HIS 468 HB2 -0.01 0.06 -0.11 -0.04 3.26 3.16 3hikA1 HIS 468 HB3 -0.01 -0.07 0.17 -0.04 3.20 3.24 3hikA1 HIS 468 HD2 -0.01 0.09 -0.07 -0.04 6.97 6.94 3hikA1 HIS 468 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.61 3hikA1 PRO 469 HA -0.03 0.04 0.54 -0.51 4.44 4.49 3hikA1 PRO 469 HB2 -0.10 -0.11 0.02 -0.04 2.28 2.05 3hikA1 PRO 469 HB3 -0.05 0.05 0.01 -0.04 2.02 2.00 3hikA1 PRO 469 HG2 -0.13 -0.06 0.03 -0.04 2.03 1.83 3hikA1 PRO 469 HG3 -0.08 0.07 -0.05 -0.04 2.03 1.93 3hikA1 PRO 469 HD2 -0.14 0.35 0.11 -0.04 3.68 3.95 3hikA1 PRO 469 HD3 -0.04 0.08 -0.45 -0.04 3.65 3.20 3hikA1 ASN 470 H -0.01 0.23 0.24 -0.55 8.53 8.44 3hikA1 ASN 470 HA -0.05 0.11 0.18 -0.75 4.76 4.24 3hikA1 ASN 470 HB2 0.00 -0.03 0.17 -0.04 2.88 2.98 3hikA1 ASN 470 HB3 -0.00 0.03 -0.03 -0.04 2.79 2.75 3hikA1 ASN 470 HD21 0.04 0.03 0.04 -0.04 7.03 7.10 3hikA1 ASN 470 HD22 0.02 -0.01 0.04 -0.04 7.74 7.74 3hikA1 SER 471 H -0.05 0.09 -0.11 -0.55 8.46 7.84 3hikA1 SER 471 HA -0.06 0.12 0.45 -0.75 4.49 4.25 3hikA1 SER 471 HB2 -0.05 0.04 0.07 -0.04 3.95 3.96 3hikA1 SER 471 HB3 -0.04 0.02 0.08 -0.04 3.93 3.96 3hikA1 LEU 472 H -0.13 0.40 -0.42 -0.55 8.37 7.67 3hikA1 LEU 472 HA -0.22 0.17 0.83 -0.75 4.35 4.37 3hikA1 LEU 472 HB2 -0.19 0.09 0.00 -0.04 1.64 1.50 3hikA1 LEU 472 HB3 -0.22 -0.03 0.01 -0.04 1.64 1.37 3hikA1 LEU 472 HG -0.42 -0.03 -0.17 -0.04 1.64 0.98 3hikA1 LEU 472 HD13 -0.34 0.01 -0.11 -0.04 0.93 0.45 3hikA1 LEU 472 HD23 -0.99 0.01 -0.05 -0.04 0.89 -0.18 3hikA1 MET 473 H -0.13 0.37 -0.17 -0.55 8.47 8.00 3hikA1 MET 473 HA -0.13 0.07 0.29 -0.75 4.52 4.00 3hikA1 MET 473 HB2 -0.09 0.08 0.11 -0.04 2.15 2.21 3hikA1 MET 473 HB3 -0.10 -0.01 0.03 -0.04 2.03 1.92 3hikA1 MET 473 HG2 -0.24 0.03 -0.15 -0.04 2.63 2.23 3hikA1 MET 473 HG3 -0.32 0.00 -0.06 -0.04 2.56 2.14 3hikA1 MET 473 HE3 -0.16 0.01 0.01 -0.04 2.10 1.92 3hikA1 LYS 474 H -0.09 0.19 -0.24 -0.55 8.42 7.72 3hikA1 LYS 474 HA -0.07 0.10 0.42 -0.75 4.32 4.02 3hikA1 LYS 474 HB2 -0.07 0.04 0.05 -0.04 1.87 1.85 3hikA1 LYS 474 HB3 -0.10 0.02 0.02 -0.04 1.79 1.69 3hikA1 LYS 474 HG2 -0.12 -0.01 -0.36 -0.04 1.46 0.93 3hikA1 LYS 474 HG3 -0.09 -0.01 0.02 -0.04 1.46 1.34 3hikA1 LYS 474 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 3hikA1 LYS 474 HD3 -0.06 0.01 -0.04 -0.04 1.68 1.54 3hikA1 LYS 474 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 3hikA1 LYS 474 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 3hikA1 LYS 475 H -0.14 0.13 -0.23 -0.55 8.42 7.63 3hikA1 LYS 475 HA -0.10 0.06 0.59 -0.75 4.32 4.11 3hikA1 LYS 475 HB2 -0.19 0.06 0.12 -0.04 1.87 1.82 3hikA1 LYS 475 HB3 0.02 -0.01 -0.06 -0.04 1.79 1.70 3hikA1 LYS 475 HG2 -1.24 -0.01 -0.00 -0.04 1.46 0.17 3hikA1 LYS 475 HG3 -0.39 -0.02 -0.02 -0.04 1.46 0.99 3hikA1 LYS 475 HD2 -0.23 0.05 -0.00 -0.04 1.69 1.47 3hikA1 LYS 475 HD3 -0.09 -0.01 -0.07 -0.04 1.68 1.47 3hikA1 LYS 475 HE2 -0.74 -0.04 -0.05 -0.04 2.99 2.13 3hikA1 LYS 475 HE3 -0.43 0.02 -0.02 -0.04 2.99 2.53 3hikA1 ILE 476 H -0.07 0.77 -0.07 -0.55 8.25 8.34 3hikA1 ILE 476 HA 0.03 -0.01 0.39 -0.75 4.18 3.84 3hikA1 ILE 476 HB -0.06 0.08 0.10 -0.04 1.89 1.96 3hikA1 ILE 476 HG12 -0.03 -0.06 -0.06 -0.04 1.49 1.29 3hikA1 ILE 476 HG13 -0.09 0.12 -0.05 -0.04 1.21 1.15 3hikA1 ILE 476 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 3hikA1 ILE 476 HD13 -0.09 -0.01 -0.08 -0.04 0.88 0.66 3hikA1 THR 477 H -0.03 0.61 -0.11 -0.55 8.28 8.20 3hikA1 THR 477 HA 0.01 0.04 0.39 -0.75 4.39 4.09 3hikA1 THR 477 HB -0.01 -0.03 0.07 -0.04 4.32 4.32 3hikA1 THR 477 HG23 -0.03 0.15 0.07 -0.04 1.22 1.37 3hikA1 LEU 478 H -0.00 0.45 -0.30 -0.55 8.37 7.97 3hikA1 LEU 478 HA -0.10 0.01 0.43 -0.75 4.35 3.93 3hikA1 LEU 478 HB2 0.08 0.15 0.22 -0.04 1.64 2.05 3hikA1 LEU 478 HB3 0.35 -0.04 -0.12 -0.04 1.64 1.79 3hikA1 LEU 478 HG -0.32 -0.07 -0.03 -0.04 1.64 1.17 3hikA1 LEU 478 HD13 -0.75 -0.00 -0.01 -0.04 0.93 0.13 3hikA1 LEU 478 HD23 -0.14 0.01 -0.06 -0.04 0.89 0.66 3hikA1 LEU 479 H 0.18 0.59 -0.18 -0.55 8.37 8.41 3hikA1 LEU 479 HA 0.31 -0.02 0.41 -0.75 4.35 4.30 3hikA1 LEU 479 HB2 0.12 0.00 0.01 -0.04 1.64 1.74 3hikA1 LEU 479 HB3 0.08 0.00 0.10 -0.04 1.64 1.78 3hikA1 LEU 479 HG 0.00 0.00 -0.22 -0.04 1.64 1.39 3hikA1 LEU 479 HD13 -0.09 -0.04 -0.11 -0.04 0.93 0.65 3hikA1 LEU 479 HD23 -0.04 0.00 -0.26 -0.04 0.89 0.55 3hikA1 LYS 480 H 0.07 0.70 -0.03 -0.55 8.42 8.61 3hikA1 LYS 480 HA 0.04 -0.01 0.41 -0.75 4.32 4.01 3hikA1 LYS 480 HB2 0.05 0.07 0.13 -0.04 1.87 2.07 3hikA1 LYS 480 HB3 0.04 -0.02 0.02 -0.04 1.79 1.79 3hikA1 LYS 480 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 3hikA1 LYS 480 HG3 0.03 0.09 0.02 -0.04 1.46 1.56 3hikA1 LYS 480 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 3hikA1 LYS 480 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.65 3hikA1 LYS 480 HE2 0.02 0.05 0.01 -0.04 2.99 3.02 3hikA1 LYS 480 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 3hikA1 TYR 481 H 0.14 0.55 -0.28 -0.55 8.29 8.16 3hikA1 TYR 481 HA 0.01 0.02 0.48 -0.75 4.56 4.31 3hikA1 TYR 481 HB2 -0.09 0.02 0.09 -0.04 3.06 3.03 3hikA1 TYR 481 HB3 -0.21 0.12 0.16 -0.04 2.98 3.00 3hikA1 TYR 481 HD2 -0.29 0.01 -0.05 -0.04 7.15 6.78 3hikA1 TYR 481 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.78 3hikA1 PHE 482 H 0.09 0.55 -0.01 -0.55 8.34 8.42 3hikA1 PHE 482 HA -0.18 -0.02 0.51 -0.75 4.62 4.18 3hikA1 PHE 482 HB2 -0.05 0.22 0.19 -0.04 3.15 3.47 3hikA1 PHE 482 HB3 -0.05 -0.07 -0.06 -0.04 3.06 2.84 3hikA1 PHE 482 HD2 0.03 0.06 -0.05 -0.04 7.28 7.28 3hikA1 PHE 482 HE2 0.15 -0.03 -0.11 -0.04 7.38 7.35 3hikA1 PHE 482 HZ 0.20 -0.06 -0.18 -0.04 7.32 7.24 3hikA1 ARG 483 H 0.08 0.68 -0.16 -0.55 8.46 8.51 3hikA1 ARG 483 HA 0.01 -0.02 0.18 -0.75 4.34 3.76 3hikA1 ARG 483 HB2 -0.00 -0.04 0.02 -0.04 1.90 1.83 3hikA1 ARG 483 HB3 0.01 0.09 0.12 -0.04 1.80 1.99 3hikA1 ARG 483 HG2 -0.02 -0.02 -0.34 -0.04 1.67 1.25 3hikA1 ARG 483 HG3 -0.02 0.01 -0.01 -0.04 1.67 1.60 3hikA1 ARG 483 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 3hikA1 ARG 483 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 3hikA1 ASN 484 H -0.03 0.48 -0.27 -0.55 8.53 8.17 3hikA1 ASN 484 HA -0.04 0.03 0.37 -0.75 4.76 4.37 3hikA1 ASN 484 HB2 -0.02 0.07 0.16 -0.04 2.88 3.06 3hikA1 ASN 484 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.72 3hikA1 ASN 484 HD21 0.03 -0.06 -0.04 -0.04 7.03 6.91 3hikA1 ASN 484 HD22 0.05 -0.04 -0.05 -0.04 7.74 7.66 3hikA1 TYR 485 H -0.15 0.60 -0.11 -0.55 8.29 8.08 3hikA1 TYR 485 HA 0.00 0.01 0.41 -0.75 4.56 4.22 3hikA1 TYR 485 HB2 -0.63 0.02 0.10 -0.04 3.06 2.51 3hikA1 TYR 485 HB3 -0.22 0.04 0.11 -0.04 2.98 2.87 3hikA1 TYR 485 HD2 0.01 0.00 -0.13 -0.04 7.15 7.00 3hikA1 TYR 485 HE2 -0.31 0.00 -0.05 -0.04 6.85 6.45 3hikA1 MET 486 H 0.04 0.63 -0.18 -0.55 8.47 8.40 3hikA1 MET 486 HA -0.08 -0.03 0.37 -0.75 4.52 4.03 3hikA1 MET 486 HB2 0.01 0.13 0.03 -0.04 2.15 2.28 3hikA1 MET 486 HB3 -0.01 -0.03 -0.10 -0.04 2.03 1.85 3hikA1 MET 486 HG2 0.10 -0.05 -0.17 -0.04 2.63 2.48 3hikA1 MET 486 HG3 0.18 0.11 -0.07 -0.04 2.56 2.73 3hikA1 MET 486 HE3 -0.02 0.05 -0.36 -0.04 2.10 1.73 3hikA1 SER 487 H -0.07 0.49 -0.17 -0.55 8.46 8.16 3hikA1 SER 487 HA -0.08 0.02 0.38 -0.75 4.49 4.06 3hikA1 SER 487 HB2 -0.05 0.12 0.13 -0.04 3.95 4.11 3hikA1 SER 487 HB3 -0.08 0.03 0.14 -0.04 3.93 3.97 3hikA1 GLU 488 H -0.22 0.52 -0.08 -0.55 8.60 8.28 3hikA1 GLU 488 HA -0.25 0.03 0.50 -0.75 4.29 3.82 3hikA1 GLU 488 HB2 -0.27 -0.05 0.10 -0.04 2.09 1.83 3hikA1 GLU 488 HB3 -0.63 0.05 0.13 -0.04 1.99 1.49 3hikA1 HIS 489 H -0.35 0.33 -0.25 -0.55 8.41 7.60 3hikA1 HIS 489 HA -0.19 0.19 0.70 -0.75 4.63 4.57 3hikA1 HIS 489 HB2 -0.93 0.10 0.08 -0.04 3.26 2.47 3hikA1 HIS 489 HB3 -0.32 -0.09 0.02 -0.04 3.20 2.77 3hikA1 HIS 489 HD2 -0.10 -0.00 -0.05 -0.04 6.97 6.77 3hikA1 HIS 489 HE1 0.04 -0.05 -0.02 -0.04 7.75 7.68 3hikA1 LEU 490 H -0.15 0.54 0.15 -0.55 8.37 8.36 3hikA1 LEU 490 HA -0.08 0.04 0.55 -0.75 4.35 4.11 3hikA1 LEU 490 HB2 -0.08 0.09 0.11 -0.04 1.64 1.72 3hikA1 LEU 490 HB3 -0.10 0.01 0.09 -0.04 1.64 1.60 3hikA1 LEU 490 HG -0.15 0.02 0.00 -0.04 1.64 1.47 3hikA1 LEU 490 HD13 -0.05 -0.04 -0.02 -0.04 0.93 0.79 3hikA1 LEU 490 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.67 3hikA1 LEU 491 H -0.06 0.05 0.18 -0.55 8.37 8.00 3hikA1 LEU 491 HA -0.03 0.13 0.60 -0.75 4.35 4.30 3hikA1 LEU 491 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.56 3hikA1 LEU 491 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.64 3hikA1 LEU 491 HG -0.05 -0.02 0.10 -0.04 1.64 1.62 3hikA1 LEU 491 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.84 3hikA1 LEU 491 HD23 -0.04 0.02 -0.07 -0.04 0.89 0.75 3hikA1 LYS 492 H 0.01 0.12 0.12 -0.55 8.42 8.12 3hikA1 LYS 492 HA 0.06 0.21 0.63 -0.75 4.32 4.46 3hikA1 LYS 492 HB2 0.02 0.05 0.05 -0.04 1.87 1.94 3hikA1 LYS 492 HB3 0.05 -0.10 0.09 -0.04 1.79 1.80 3hikA1 LYS 492 HG2 0.10 0.10 -0.21 -0.04 1.46 1.40 3hikA1 LYS 492 HG3 0.04 -0.04 -0.09 -0.04 1.46 1.32 3hikA1 LYS 492 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 3hikA1 LYS 492 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.61 3hikA1 LYS 492 HE2 0.00 0.04 -0.07 -0.04 2.99 2.93 3hikA1 LYS 492 HE3 -0.05 -0.12 -0.07 -0.04 2.99 2.71 3hikA1 ALA 493 H 0.16 0.64 0.31 -0.55 8.40 8.97 3hikA1 ALA 493 HA 0.15 -0.00 0.45 -0.75 4.34 4.18 3hikA1 ALA 493 HB3 0.25 0.01 0.09 -0.04 1.41 1.71 3hikA1 GLY 494 H 0.16 0.12 0.17 -0.55 8.43 8.33 3hikA1 GLY 494 HA2 0.13 -0.01 0.29 -0.51 4.01 3.91 3hikA1 GLY 494 HA3 0.29 0.08 0.40 -0.51 4.01 4.27 3hikA1 ALA 495 H 0.13 0.24 -0.10 -0.55 8.40 8.12 3hikA1 ALA 495 HA 0.11 0.13 0.30 -0.75 4.34 4.12 3hikA1 ALA 495 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 3hikA1 ASN 496 H 0.03 0.00 -0.21 -0.55 8.53 7.81 3hikA1 ASN 496 HA -0.01 0.12 0.43 -0.75 4.76 4.54 3hikA1 ASN 496 HB2 -0.03 -0.00 0.11 -0.04 2.88 2.92 3hikA1 ASN 496 HB3 -0.00 -0.01 0.07 -0.04 2.79 2.80 3hikA1 ASN 496 HD21 0.01 0.25 0.10 -0.04 7.03 7.35 3hikA1 ASN 496 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.67 3hikA1 ILE 497 H 0.00 0.45 -0.60 -0.55 8.25 7.55 3hikA1 ILE 497 HA -0.18 0.12 0.87 -0.75 4.18 4.24 3hikA1 ILE 497 HB -0.39 0.11 -0.00 -0.04 1.89 1.57 3hikA1 ILE 497 HG12 -1.82 -0.03 -0.10 -0.04 1.49 -0.50 3hikA1 ILE 497 HG13 -0.42 0.03 -0.29 -0.04 1.21 0.49 3hikA1 ILE 497 HG23 -0.79 -0.02 -0.39 -0.04 0.93 -0.32 3hikA1 ILE 497 HD13 -0.25 -0.04 -0.08 -0.04 0.88 0.48 3hikA1 THR 498 H -0.08 0.10 0.11 -0.55 8.28 7.86 3hikA1 THR 498 HA 0.02 0.22 0.85 -0.75 4.39 4.72 3hikA1 THR 498 HB -0.03 -0.07 0.12 -0.04 4.32 4.30 3hikA1 THR 498 HG23 -0.02 0.07 -0.06 -0.04 1.22 1.17 3hikA1 PRO 499 HA 0.29 0.08 0.34 -0.51 4.44 4.64 3hikA1 PRO 499 HB2 -0.13 -0.02 -0.00 -0.04 2.28 2.09 3hikA1 PRO 499 HB3 -0.06 0.10 0.11 -0.04 2.02 2.12 3hikA1 PRO 499 HG2 -0.31 -0.04 0.01 -0.04 2.03 1.65 3hikA1 PRO 499 HG3 -0.45 -0.04 -0.05 -0.04 2.03 1.44 3hikA1 PRO 499 HD2 -0.05 0.01 0.19 -0.04 3.68 3.79 3hikA1 PRO 499 HD3 0.06 0.44 0.28 -0.04 3.65 4.39 3hikA1 ARG 500 H 0.09 0.31 -0.16 -0.55 8.46 8.15 3hikA1 ARG 500 HA 0.01 0.07 0.57 -0.75 4.34 4.23 3hikA1 ARG 500 HB2 0.02 -0.04 0.06 -0.04 1.90 1.90 3hikA1 ARG 500 HB3 0.05 0.17 -0.07 -0.04 1.80 1.91 3hikA1 ARG 500 HG2 0.01 -0.18 -0.38 -0.04 1.67 1.08 3hikA1 ARG 500 HG3 0.00 0.07 -0.28 -0.04 1.67 1.43 3hikA1 ARG 500 HD2 0.02 0.14 0.03 -0.04 3.22 3.37 3hikA1 ARG 500 HD3 0.04 0.21 -0.17 -0.04 3.22 3.26 3hikA1 GLU 501 H -0.01 0.08 0.09 -0.55 8.60 8.22 3hikA1 GLU 501 HA -0.04 0.08 0.50 -0.75 4.29 4.07 3hikA1 GLU 501 HB2 -0.01 0.01 -0.04 -0.04 2.09 2.01 3hikA1 GLU 501 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 3hikA1 GLU 501 HG2 -0.00 -0.01 0.14 -0.04 2.34 2.43 3hikA1 GLU 501 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.30 3hikA1 GLY 502 H -0.05 0.18 0.15 -0.55 8.43 8.16 3hikA1 GLY 502 HA2 -0.00 0.11 0.79 -0.51 4.01 4.39 3hikA1 GLY 502 HA3 -0.03 0.03 0.25 -0.51 4.01 3.76 3hikA1 ASP 503 H 0.03 0.09 0.11 -0.55 8.40 8.08 3hikA1 ASP 503 HA 0.02 0.04 0.29 -0.75 4.63 4.23 3hikA1 ASP 503 HB2 0.04 0.01 0.12 -0.04 2.71 2.84 3hikA1 ASP 503 HB3 0.03 -0.09 -0.03 -0.04 2.70 2.57 3hikA1 GLU 504 H 0.02 0.10 0.15 -0.55 8.60 8.33 3hikA1 GLU 504 HA 0.02 0.15 0.27 -0.75 4.29 3.98 3hikA1 LEU 505 H 0.03 -0.02 -0.20 -0.55 8.37 7.63 3hikA1 LEU 505 HA 0.03 0.23 0.67 -0.75 4.35 4.53 3hikA1 LEU 505 HB2 0.02 -0.02 -0.00 -0.04 1.64 1.60 3hikA1 LEU 505 HB3 0.02 0.02 0.12 -0.04 1.64 1.75 3hikA1 LEU 505 HG 0.02 -0.08 -0.02 -0.04 1.64 1.51 3hikA1 LEU 505 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 3hikA1 LEU 505 HD23 0.01 0.02 -0.17 -0.04 0.89 0.71 3hikA1 ALA 506 H 0.06 0.35 -0.38 -0.55 8.40 7.89 3hikA1 ALA 506 HA 0.07 -0.00 0.43 -0.75 4.34 4.08 3hikA1 ALA 506 HB3 0.09 0.01 0.01 -0.04 1.41 1.48 3hikA1 ARG 507 H 0.08 0.05 0.10 -0.55 8.46 8.14 3hikA1 ARG 507 HA 0.13 0.15 0.61 -0.75 4.34 4.47 3hikA1 ARG 507 HB2 0.08 -0.05 -0.03 -0.04 1.90 1.86 3hikA1 ARG 507 HB3 0.13 0.08 -0.01 -0.04 1.80 1.96 3hikA1 ARG 507 HG2 0.13 0.01 -0.02 -0.04 1.67 1.75 3hikA1 ARG 507 HG3 0.08 0.04 -0.06 -0.04 1.67 1.69 3hikA1 ARG 507 HD2 0.08 -0.04 -0.00 -0.04 3.22 3.22 3hikA1 ARG 507 HD3 0.11 0.01 -0.02 -0.04 3.22 3.28 3hikA1 LEU 508 H 0.13 0.10 0.09 -0.55 8.37 8.14 3hikA1 LEU 508 HA -0.33 0.11 0.55 -0.75 4.35 3.93 3hikA1 LEU 508 HB2 -0.11 -0.01 0.08 -0.04 1.64 1.56 3hikA1 LEU 508 HB3 -0.18 -0.04 0.04 -0.04 1.64 1.42 3hikA1 LEU 508 HG -0.43 0.19 -0.11 -0.04 1.64 1.25 3hikA1 LEU 508 HD13 -0.39 -0.01 -0.00 -0.04 0.93 0.49 3hikA1 LEU 508 HD23 -0.77 -0.03 -0.10 -0.04 0.89 -0.05 3hikA1 PRO 509 HA -0.20 0.07 0.46 -0.51 4.44 4.27 3hikA1 PRO 509 HB2 -0.23 -0.02 -0.10 -0.04 2.28 1.90 3hikA1 PRO 509 HB3 -0.17 -0.05 0.05 -0.04 2.02 1.81 3hikA1 PRO 509 HG2 -0.53 0.00 -0.05 -0.04 2.03 1.42 3hikA1 PRO 509 HG3 -0.30 0.02 -0.00 -0.04 2.03 1.70 3hikA1 PRO 509 HD2 -1.39 0.06 0.18 -0.04 3.68 2.48 3hikA1 PRO 509 HD3 -0.50 0.29 0.17 -0.04 3.65 3.57 3hikA1 TYR 510 H -0.56 0.10 0.13 -0.55 8.29 7.42 3hikA1 TYR 510 HA 0.01 0.21 0.63 -0.75 4.56 4.66 3hikA1 TYR 510 HB2 0.03 0.02 -0.00 -0.04 3.06 3.06 3hikA1 TYR 510 HB3 -0.02 0.07 -0.14 -0.04 2.98 2.84 3hikA1 TYR 510 HD2 -0.03 0.15 -0.38 -0.04 7.15 6.85 3hikA1 TYR 510 HE2 -0.02 0.06 -0.09 -0.04 6.85 6.76 3hikA1 LEU 511 H 0.18 0.18 -0.03 -0.55 8.37 8.16 3hikA1 LEU 511 HA -0.21 0.07 0.57 -0.75 4.35 4.04 3hikA1 LEU 511 HB2 -0.91 -0.04 -0.09 -0.04 1.64 0.56 3hikA1 LEU 511 HB3 -0.07 0.02 0.02 -0.04 1.64 1.57 3hikA1 LEU 511 HG 0.03 0.06 -0.40 -0.04 1.64 1.28 3hikA1 LEU 511 HD13 -0.19 0.03 -0.14 -0.04 0.93 0.59 3hikA1 LEU 511 HD23 -0.26 -0.01 -0.17 -0.04 0.89 0.42 3hikA1 ARG 512 H -0.19 0.44 0.39 -0.55 8.46 8.54 3hikA1 ARG 512 HA 0.17 0.10 0.61 -0.75 4.34 4.46 3hikA1 ARG 512 HB2 -0.33 -0.12 -0.08 -0.04 1.90 1.33 3hikA1 ARG 512 HB3 -0.43 0.05 0.00 -0.04 1.80 1.37 3hikA1 ARG 512 HG2 0.02 0.03 -0.15 -0.04 1.67 1.53 3hikA1 ARG 512 HG3 0.05 0.00 0.01 -0.04 1.67 1.70 3hikA1 ARG 512 HD2 -0.17 -0.01 -0.10 -0.04 3.22 2.90 3hikA1 ARG 512 HD3 0.03 0.04 -0.04 -0.04 3.22 3.20 3hikA1 THR 513 H 0.02 0.38 0.24 -0.55 8.28 8.38 3hikA1 THR 513 HA 0.13 0.21 0.77 -0.75 4.39 4.74 3hikA1 THR 513 HB 0.18 -0.09 -0.14 -0.04 4.32 4.24 3hikA1 THR 513 HG23 0.05 0.03 0.01 -0.04 1.22 1.27 3hikA1 TRP 514 H -0.08 0.38 0.24 -0.55 7.97 7.97 3hikA1 TRP 514 HA -0.16 0.29 0.76 -0.75 4.62 4.76 3hikA1 TRP 514 HB2 -0.23 0.06 0.16 -0.04 3.23 3.17 3hikA1 TRP 514 HB3 -0.15 -0.04 -0.13 -0.04 3.23 2.87 3hikA1 TRP 514 HD1 -0.03 0.01 -0.14 -0.04 7.22 7.03 3hikA1 TRP 514 HE1 0.03 0.06 -0.02 -0.04 10.20 10.22 3hikA1 TRP 514 HE3 -0.20 0.06 -0.18 -0.04 7.59 7.23 3hikA1 TRP 514 HZ2 0.07 -0.01 -0.06 -0.04 7.44 7.39 3hikA1 TRP 514 HZ3 -0.05 -0.00 -0.11 -0.04 7.13 6.93 3hikA1 TRP 514 HH2 0.06 -0.03 -0.05 -0.04 7.19 7.13 3hikA1 PHE 515 H -0.20 0.54 0.40 -0.55 8.34 8.53 3hikA1 PHE 515 HA -0.58 0.08 0.38 -0.75 4.62 3.74 3hikA1 PHE 515 HB2 -0.19 0.03 0.18 -0.04 3.15 3.13 3hikA1 PHE 515 HB3 -0.28 0.16 0.12 -0.04 3.06 3.02 3hikA1 PHE 515 HD2 -0.08 0.08 -0.38 -0.04 7.28 6.85 3hikA1 PHE 515 HE2 -0.07 -0.02 -0.17 -0.04 7.38 7.08 3hikA1 PHE 515 HZ -0.10 0.02 -0.04 -0.04 7.32 7.16 3hikA1 ARG 516 H 0.16 0.24 0.23 -0.55 8.46 8.55 3hikA1 ARG 516 HA 0.11 0.20 1.20 -0.75 4.34 5.08 3hikA1 ARG 516 HB2 0.35 0.19 0.13 -0.04 1.90 2.53 3hikA1 ARG 516 HB3 0.32 -0.06 0.03 -0.04 1.80 2.05 3hikA1 ARG 516 HG2 0.19 -0.07 0.08 -0.04 1.67 1.82 3hikA1 ARG 516 HG3 0.17 0.01 -0.02 -0.04 1.67 1.78 3hikA1 ARG 516 HD2 0.17 -0.01 -0.03 -0.04 3.22 3.30 3hikA1 ARG 516 HD3 0.21 0.08 -0.05 -0.04 3.22 3.41 3hikA1 THR 517 H 0.16 0.62 0.36 -0.55 8.28 8.88 3hikA1 THR 517 HA 0.18 0.23 0.78 -0.75 4.39 4.83 3hikA1 THR 517 HB 0.20 -0.02 0.20 -0.04 4.32 4.66 3hikA1 THR 517 HG23 0.27 0.04 -0.14 -0.04 1.22 1.35 3hikA1 ARG 518 H 0.16 0.17 0.16 -0.55 8.46 8.40 3hikA1 ARG 518 HA 0.21 0.17 0.50 -0.75 4.34 4.46 3hikA1 ARG 518 HB2 0.12 0.05 0.14 -0.04 1.90 2.17 3hikA1 ARG 518 HB3 0.11 0.01 0.14 -0.04 1.80 2.01 3hikA1 SER 519 H 0.16 -0.06 -0.27 -0.55 8.46 7.74 3hikA1 SER 519 HA 0.21 0.31 1.16 -0.75 4.49 5.41 3hikA1 SER 519 HB2 0.00 -0.04 0.10 -0.04 3.95 3.96 3hikA1 SER 519 HB3 0.06 0.05 -0.05 -0.04 3.93 3.95 3hikA1 ALA 520 H -0.12 0.10 0.02 -0.55 8.40 7.86 3hikA1 ALA 520 HA -1.41 0.23 0.85 -0.75 4.34 3.26 3hikA1 ALA 520 HB3 -0.61 -0.00 -0.20 -0.04 1.41 0.56 3hikA1 ILE 521 H -0.60 0.48 0.32 -0.55 8.25 7.91 3hikA1 ILE 521 HA -0.15 0.20 0.95 -0.75 4.18 4.43 3hikA1 ILE 521 HB -0.04 0.01 0.08 -0.04 1.89 1.90 3hikA1 ILE 521 HG12 -0.46 -0.01 -0.23 -0.04 1.49 0.75 3hikA1 ILE 521 HG13 -0.09 0.09 0.00 -0.04 1.21 1.18 3hikA1 ILE 521 HG23 -0.37 0.00 0.04 -0.04 0.93 0.56 3hikA1 ILE 521 HD13 -1.63 -0.01 -0.10 -0.04 0.88 -0.89 3hikA1 ILE 522 H -0.41 0.81 0.35 -0.55 8.25 8.46 3hikA1 ILE 522 HA -0.32 0.26 1.05 -0.75 4.18 4.43 3hikA1 ILE 522 HB -1.62 -0.00 0.09 -0.04 1.89 0.32 3hikA1 ILE 522 HG12 -0.36 -0.00 -0.12 -0.04 1.49 0.96 3hikA1 ILE 522 HG13 -0.31 0.03 -0.13 -0.04 1.21 0.76 3hikA1 ILE 522 HG23 -0.33 0.00 -0.19 -0.04 0.93 0.38 3hikA1 ILE 522 HD13 -0.28 -0.06 -0.41 -0.04 0.88 0.09 3hikA1 LEU 523 H -0.16 0.86 0.38 -0.55 8.37 8.90 3hikA1 LEU 523 HA -0.04 0.24 1.14 -0.75 4.35 4.94 3hikA1 LEU 523 HB2 -0.09 -0.08 0.12 -0.04 1.64 1.55 3hikA1 LEU 523 HB3 -0.15 0.00 -0.04 -0.04 1.64 1.41 3hikA1 LEU 523 HG -0.26 -0.09 -0.56 -0.04 1.64 0.69 3hikA1 LEU 523 HD13 -0.18 -0.00 -0.14 -0.04 0.93 0.57 3hikA1 LEU 523 HD23 -0.37 0.01 -0.12 -0.04 0.89 0.37 3hikA1 HIS 524 H 0.07 0.84 0.32 -0.55 8.41 9.09 3hikA1 HIS 524 HA -0.04 0.27 1.07 -0.75 4.63 5.17 3hikA1 HIS 524 HB2 -0.01 -0.03 -0.08 -0.04 3.26 3.10 3hikA1 HIS 524 HB3 0.01 -0.01 0.12 -0.04 3.20 3.28 3hikA1 HIS 524 HD2 0.03 0.01 -0.09 -0.04 6.97 6.87 3hikA1 HIS 524 HE1 0.07 -0.10 -0.07 -0.04 7.75 7.61 3hikA1 LEU 525 H 0.02 0.68 0.27 -0.55 8.37 8.79 3hikA1 LEU 525 HA -0.24 0.19 0.90 -0.75 4.35 4.45 3hikA1 LEU 525 HB2 -0.06 -0.08 0.04 -0.04 1.64 1.51 3hikA1 LEU 525 HB3 -0.16 -0.09 0.01 -0.04 1.64 1.36 3hikA1 LEU 525 HG -0.05 0.06 -0.19 -0.04 1.64 1.43 3hikA1 LEU 525 HD13 0.01 -0.01 -0.22 -0.04 0.93 0.67 3hikA1 LEU 525 HD23 -0.22 0.00 -0.37 -0.04 0.89 0.26 3hikA1 SER 526 H -0.44 0.56 0.32 -0.55 8.46 8.36 3hikA1 SER 526 HA -0.37 0.15 0.34 -0.75 4.49 3.85 3hikA1 SER 526 HB2 -0.59 0.08 0.12 -0.04 3.95 3.52 3hikA1 SER 526 HB3 -1.57 0.09 0.08 -0.04 3.93 2.49 3hikA1 ASN 527 H -0.15 0.01 -0.30 -0.55 8.53 7.55 3hikA1 ASN 527 HA -0.01 0.22 0.74 -0.75 4.76 4.95 3hikA1 ASN 527 HB2 0.01 0.04 0.16 -0.04 2.88 3.04 3hikA1 ASN 527 HB3 -0.02 0.05 0.05 -0.04 2.79 2.83 3hikA1 ASN 527 HD21 0.14 0.02 -0.02 -0.04 7.03 7.13 3hikA1 ASN 527 HD22 0.17 0.07 0.01 -0.04 7.74 7.95 3hikA1 GLY 528 H -0.03 0.45 -0.38 -0.55 8.43 7.92 3hikA1 GLY 528 HA2 0.21 0.04 0.26 -0.51 4.01 4.01 3hikA1 GLY 528 HA3 -0.46 0.06 0.60 -0.51 4.01 3.69 3hikA1 SER 529 H -0.01 -0.07 -0.29 -0.55 8.46 7.55 3hikA1 SER 529 HA 0.03 0.31 0.81 -0.75 4.49 4.89 3hikA1 SER 529 HB2 0.06 -0.15 0.03 -0.04 3.95 3.84 3hikA1 SER 529 HB3 0.08 0.05 -0.02 -0.04 3.93 4.00 3hikA1 VAL 530 H 0.04 0.59 0.41 -0.55 8.24 8.73 3hikA1 VAL 530 HA 0.05 0.28 0.99 -0.75 4.13 4.70 3hikA1 VAL 530 HB -0.01 -0.06 0.11 -0.04 2.12 2.11 3hikA1 VAL 530 HG13 -0.05 -0.01 -0.21 -0.04 0.97 0.65 3hikA1 VAL 530 HG23 -0.07 0.03 -0.16 -0.04 0.95 0.72 3hikA1 GLN 531 H -0.01 0.74 0.38 -0.55 8.47 9.03 3hikA1 GLN 531 HA 0.00 0.35 1.26 -0.75 4.36 5.23 3hikA1 GLN 531 HB2 0.08 -0.06 0.03 -0.04 2.15 2.15 3hikA1 GLN 531 HB3 0.01 -0.04 0.15 -0.04 2.02 2.10 3hikA1 GLN 531 HG2 0.03 -0.02 -0.20 -0.04 2.40 2.16 3hikA1 GLN 531 HG3 0.05 0.16 0.05 -0.04 2.39 2.61 3hikA1 GLN 531 HE21 0.31 0.47 0.05 -0.04 6.97 7.75 3hikA1 GLN 531 HE22 0.16 -0.02 -0.11 -0.04 7.69 7.69 3hikA1 ILE 532 H -0.03 0.71 0.37 -0.55 8.25 8.75 3hikA1 ILE 532 HA -0.22 0.34 1.21 -0.75 4.18 4.75 3hikA1 ILE 532 HB -0.08 -0.07 0.14 -0.04 1.89 1.83 3hikA1 ILE 532 HG12 -0.16 0.04 -0.18 -0.04 1.49 1.16 3hikA1 ILE 532 HG13 -0.06 -0.06 -0.45 -0.04 1.21 0.59 3hikA1 ILE 532 HG23 -0.56 -0.00 -0.22 -0.04 0.93 0.11 3hikA1 ILE 532 HD13 0.01 0.01 -0.10 -0.04 0.88 0.76 3hikA1 ASN 533 H -0.24 0.55 0.27 -0.55 8.53 8.57 3hikA1 ASN 533 HA -0.02 0.20 1.05 -0.75 4.76 5.24 3hikA1 ASN 533 HB2 0.12 -0.09 0.13 -0.04 2.88 3.00 3hikA1 ASN 533 HB3 0.21 0.11 -0.06 -0.04 2.79 3.01 3hikA1 ASN 533 HD21 0.35 0.07 -0.11 -0.04 7.03 7.30 3hikA1 ASN 533 HD22 0.60 -0.01 -0.08 -0.04 7.74 8.22 3hikA1 PHE 534 H 0.14 0.71 0.29 -0.55 8.34 8.93 3hikA1 PHE 534 HA -0.27 0.15 0.80 -0.75 4.62 4.55 3hikA1 PHE 534 HB2 -0.04 0.04 0.18 -0.04 3.15 3.29 3hikA1 PHE 534 HB3 -0.10 -0.10 0.08 -0.04 3.06 2.89 3hikA1 PHE 534 HD2 -0.14 0.10 -0.12 -0.04 7.28 7.07 3hikA1 PHE 534 HE2 -0.43 -0.01 -0.10 -0.04 7.38 6.80 3hikA1 PHE 534 HZ 0.07 0.04 -0.05 -0.04 7.32 7.33 3hikA1 PHE 535 H -0.18 0.63 0.35 -0.55 8.34 8.59 3hikA1 PHE 535 HA 0.11 0.09 0.32 -0.75 4.62 4.39 3hikA1 PHE 535 HB2 0.07 0.01 0.11 -0.04 3.15 3.30 3hikA1 PHE 535 HB3 0.09 0.02 -0.01 -0.04 3.06 3.12 3hikA1 PHE 535 HD2 0.17 0.07 -0.19 -0.04 7.28 7.29 3hikA1 PHE 535 HE2 0.23 0.11 -0.13 -0.04 7.38 7.55 3hikA1 PHE 535 HZ 0.07 -0.01 -0.24 -0.04 7.32 7.09 3hikA1 GLN 536 H 0.13 0.09 0.02 -0.55 8.47 8.17 3hikA1 GLN 536 HA 0.00 0.15 0.26 -0.75 4.36 4.02 3hikA1 GLN 536 HB2 0.06 -0.03 0.16 -0.04 2.15 2.29 3hikA1 GLN 536 HB3 -0.00 0.01 -0.02 -0.04 2.02 1.97 3hikA1 GLN 536 HG2 0.03 0.05 0.08 -0.04 2.40 2.51 3hikA1 GLN 536 HG3 0.07 0.01 0.05 -0.04 2.39 2.48 3hikA1 ASP 537 H -0.04 0.01 -0.15 -0.55 8.40 7.67 3hikA1 ASP 537 HA -0.12 0.34 1.05 -0.75 4.63 5.14 3hikA1 ASP 537 HB2 -0.01 -0.00 0.17 -0.04 2.71 2.83 3hikA1 ASP 537 HB3 -0.03 0.02 -0.05 -0.04 2.70 2.60 3hikA1 HIS 538 H -0.23 0.23 -0.21 -0.55 8.41 7.65 3hikA1 HIS 538 HA 0.13 0.15 0.30 -0.75 4.63 4.46 3hikA1 HIS 538 HB2 0.05 0.13 0.02 -0.04 3.26 3.42 3hikA1 HIS 538 HB3 0.07 -0.04 0.14 -0.04 3.20 3.32 3hikA1 HIS 538 HD2 0.04 0.02 -0.17 -0.04 6.97 6.81 3hikA1 HIS 538 HE1 0.08 -0.03 0.02 -0.04 7.75 7.77 3hikA1 THR 539 H 0.10 -0.14 -0.30 -0.55 8.28 7.40 3hikA1 THR 539 HA 0.00 0.36 0.55 -0.75 4.39 4.55 3hikA1 THR 539 HB 0.13 0.02 0.06 -0.04 4.32 4.49 3hikA1 THR 539 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.07 3hikA1 LYS 540 H 0.03 0.48 0.38 -0.55 8.42 8.76 3hikA1 LYS 540 HA 0.19 0.26 1.12 -0.75 4.32 5.13 3hikA1 LYS 540 HB2 -0.02 -0.08 0.01 -0.04 1.87 1.74 3hikA1 LYS 540 HB3 0.05 0.01 -0.05 -0.04 1.79 1.75 3hikA1 LYS 540 HG2 0.13 -0.04 -0.17 -0.04 1.46 1.34 3hikA1 LYS 540 HG3 0.10 0.17 -0.50 -0.04 1.46 1.19 3hikA1 LYS 540 HD2 0.08 -0.06 -0.07 -0.04 1.69 1.59 3hikA1 LYS 540 HD3 0.13 -0.01 -0.10 -0.04 1.68 1.66 3hikA1 LYS 540 HE2 0.17 -0.01 -0.04 -0.04 2.99 3.08 3hikA1 LYS 540 HE3 0.21 -0.05 -0.09 -0.04 2.99 3.03 3hikA1 LEU 541 H 0.11 0.57 0.40 -0.55 8.37 8.90 3hikA1 LEU 541 HA 0.08 0.42 1.18 -0.75 4.35 5.27 3hikA1 LEU 541 HB2 0.10 -0.07 0.14 -0.04 1.64 1.77 3hikA1 LEU 541 HB3 0.07 0.01 -0.01 -0.04 1.64 1.67 3hikA1 LEU 541 HG 0.35 -0.04 -0.13 -0.04 1.64 1.77 3hikA1 LEU 541 HD13 0.14 -0.01 -0.15 -0.04 0.93 0.87 3hikA1 LEU 541 HD23 0.07 0.02 -0.04 -0.04 0.89 0.90 3hikA1 ILE 542 H -0.06 0.59 0.33 -0.55 8.25 8.57 3hikA1 ILE 542 HA 0.02 0.22 1.09 -0.75 4.18 4.75 3hikA1 ILE 542 HB -0.11 -0.04 0.15 -0.04 1.89 1.85 3hikA1 ILE 542 HG12 0.06 -0.03 -0.06 -0.04 1.49 1.42 3hikA1 ILE 542 HG13 -0.10 -0.08 -0.54 -0.04 1.21 0.44 3hikA1 ILE 542 HG23 0.12 0.01 -0.13 -0.04 0.93 0.88 3hikA1 ILE 542 HD13 -0.39 0.02 -0.14 -0.04 0.88 0.32 3hikA1 LEU 543 H 0.02 0.90 0.38 -0.55 8.37 9.12 3hikA1 LEU 543 HA 0.02 0.26 0.96 -0.75 4.35 4.83 3hikA1 LEU 543 HB2 0.01 -0.02 0.22 -0.04 1.64 1.81 3hikA1 LEU 543 HB3 0.01 0.03 0.04 -0.04 1.64 1.68 3hikA1 LEU 543 HG 0.02 -0.11 -0.17 -0.04 1.64 1.34 3hikA1 LEU 543 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 3hikA1 LEU 543 HD23 0.01 0.01 -0.06 -0.04 0.89 0.82 3hikA1 CYS 544 H 0.02 0.64 0.30 -0.55 8.50 8.92 3hikA1 CYS 544 HA 0.01 0.25 0.97 -0.75 4.58 5.05 3hikA1 CYS 544 HB2 0.05 0.08 -0.00 -0.04 2.97 3.05 3hikA1 CYS 544 HB3 0.03 0.02 0.16 -0.04 2.97 3.14 3hikA1 PRO 545 HA 0.01 0.09 0.52 -0.51 4.44 4.55 3hikA1 PRO 545 HB2 0.03 0.03 0.09 -0.04 2.28 2.39 3hikA1 PRO 545 HB3 0.02 0.05 0.14 -0.04 2.02 2.18 3hikA1 PRO 545 HG2 -0.17 -0.00 0.07 -0.04 2.03 1.88 3hikA1 PRO 545 HG3 -0.04 0.09 0.08 -0.04 2.03 2.13 3hikA1 PRO 545 HD2 -0.06 0.04 -0.04 -0.04 3.68 3.57 3hikA1 PRO 545 HD3 -0.01 0.25 0.02 -0.04 3.65 3.87 3hikA1 LEU 546 H -0.03 0.07 -0.23 -0.55 8.37 7.63 3hikA1 LEU 546 HA 0.01 0.16 0.46 -0.75 4.35 4.23 3hikA1 LEU 546 HB2 -0.01 -0.04 0.05 -0.04 1.64 1.60 3hikA1 LEU 546 HB3 0.01 0.05 0.02 -0.04 1.64 1.68 3hikA1 LEU 546 HG -0.16 -0.04 0.08 -0.04 1.64 1.48 3hikA1 LEU 546 HD13 -0.04 0.02 0.05 -0.04 0.93 0.92 3hikA1 LEU 546 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 3hikA1 MET 547 H 0.01 0.01 -0.08 -0.55 8.47 7.86 3hikA1 MET 547 HA 0.03 0.18 0.71 -0.75 4.52 4.68 3hikA1 MET 547 HB2 0.03 -0.04 0.01 -0.04 2.15 2.11 3hikA1 MET 547 HB3 0.03 0.02 0.02 -0.04 2.03 2.05 3hikA1 MET 547 HG2 0.03 -0.13 -0.03 -0.04 2.63 2.45 3hikA1 MET 547 HG3 0.04 0.14 -0.02 -0.04 2.56 2.68 3hikA1 MET 547 HE3 0.03 0.00 -0.15 -0.04 2.10 1.94 3hikA1 ALA 548 H 0.02 0.01 -0.50 -0.55 8.40 7.38 3hikA1 ALA 548 HA 0.02 0.02 0.34 -0.75 4.34 3.97 3hikA1 ALA 548 HB3 0.02 0.04 0.03 -0.04 1.41 1.45 3hikA1 ALA 549 H 0.03 0.40 0.17 -0.55 8.40 8.46 3hikA1 ALA 549 HA 0.05 0.15 1.01 -0.75 4.34 4.80 3hikA1 ALA 549 HB3 0.04 0.02 -0.12 -0.04 1.41 1.31 3hikA1 VAL 550 H 0.08 0.59 0.33 -0.55 8.24 8.69 3hikA1 VAL 550 HA 0.02 0.27 0.77 -0.75 4.13 4.44 3hikA1 VAL 550 HB 0.03 0.01 -0.04 -0.04 2.12 2.08 3hikA1 VAL 550 HG13 0.10 -0.01 -0.06 -0.04 0.97 0.95 3hikA1 VAL 550 HG23 0.03 -0.01 -0.20 -0.04 0.95 0.73 3hikA1 THR 551 H -0.05 0.55 0.33 -0.55 8.28 8.57 3hikA1 THR 551 HA -0.17 0.27 1.11 -0.75 4.39 4.84 3hikA1 THR 551 HB -0.32 -0.07 0.19 -0.04 4.32 4.07 3hikA1 THR 551 HG23 -1.39 -0.00 -0.26 -0.04 1.22 -0.48 3hikA1 TYR 552 H -0.05 0.82 0.35 -0.55 8.29 8.86 3hikA1 TYR 552 HA -0.10 0.29 1.11 -0.75 4.56 5.10 3hikA1 TYR 552 HB2 0.07 -0.03 -0.02 -0.04 3.06 3.04 3hikA1 TYR 552 HB3 0.10 -0.03 0.15 -0.04 2.98 3.16 3hikA1 TYR 552 HD2 0.02 0.08 -0.03 -0.04 7.15 7.18 3hikA1 TYR 552 HE2 -0.04 -0.05 -0.11 -0.04 6.85 6.61 3hikA1 ILE 553 H -0.20 0.77 0.31 -0.55 8.25 8.58 3hikA1 ILE 553 HA -0.29 0.31 0.92 -0.75 4.18 4.37 3hikA1 ILE 553 HB -0.13 -0.04 0.19 -0.04 1.89 1.87 3hikA1 ILE 553 HG12 -0.33 0.01 -0.14 -0.04 1.49 0.99 3hikA1 ILE 553 HG13 -0.55 -0.06 -0.23 -0.04 1.21 0.34 3hikA1 ILE 553 HG23 -0.04 0.04 -0.14 -0.04 0.93 0.75 3hikA1 ILE 553 HD13 -0.15 -0.01 -0.13 -0.04 0.88 0.55 3hikA1 ASP 554 H -0.31 0.54 0.15 -0.55 8.40 8.22 3hikA1 ASP 554 HA -0.62 0.11 0.46 -0.75 4.63 3.82 3hikA1 ASP 554 HB2 -0.14 -0.09 0.16 -0.04 2.71 2.60 3hikA1 ASP 554 HB3 -0.37 0.06 0.03 -0.04 2.70 2.37 3hikA1 GLU 555 H -0.07 0.10 0.16 -0.55 8.60 8.24 3hikA1 GLU 555 HA 0.02 0.30 0.27 -0.75 4.29 4.13 3hikA1 GLU 555 HB2 0.03 0.09 0.15 -0.04 2.09 2.33 3hikA1 GLU 555 HB3 0.01 0.01 0.16 -0.04 1.99 2.13 3hikA1 LYS 556 H -0.03 -0.05 -0.31 -0.55 8.42 7.47 3hikA1 LYS 556 HA 0.00 0.29 0.79 -0.75 4.32 4.65 3hikA1 LYS 556 HB2 -0.00 0.07 0.16 -0.04 1.87 2.05 3hikA1 LYS 556 HB3 -0.00 0.02 0.02 -0.04 1.79 1.79 3hikA1 LYS 556 HG2 -0.01 -0.08 0.01 -0.04 1.46 1.34 3hikA1 LYS 556 HG3 -0.02 -0.11 -0.11 -0.04 1.46 1.18 3hikA1 LYS 556 HD2 -0.00 0.04 0.00 -0.04 1.69 1.69 3hikA1 LYS 556 HD3 0.00 0.04 0.01 -0.04 1.68 1.70 3hikA1 LYS 556 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 3hikA1 LYS 556 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 3hikA1 ARG 557 H -0.03 0.50 -0.42 -0.55 8.46 7.95 3hikA1 ARG 557 HA -0.01 0.11 0.20 -0.75 4.34 3.88 3hikA1 ARG 557 HB2 0.01 0.13 -0.09 -0.04 1.90 1.91 3hikA1 ARG 557 HB3 0.02 -0.10 0.16 -0.04 1.80 1.84 3hikA1 ARG 557 HG2 0.02 0.02 -0.01 -0.04 1.67 1.66 3hikA1 ARG 557 HG3 0.01 0.04 -0.22 -0.04 1.67 1.46 3hikA1 ARG 557 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 3hikA1 ARG 557 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 3hikA1 ASP 558 H -0.03 -0.10 -0.54 -0.55 8.40 7.18 3hikA1 ASP 558 HA 0.02 0.18 0.76 -0.75 4.63 4.83 3hikA1 ASP 558 HB2 -0.02 -0.04 -0.01 -0.04 2.71 2.61 3hikA1 ASP 558 HB3 -0.02 -0.06 -0.08 -0.04 2.70 2.49 3hikA1 PHE 559 H 0.11 0.24 0.16 -0.55 8.34 8.30 3hikA1 PHE 559 HA -0.15 0.17 0.62 -0.75 4.62 4.52 3hikA1 PHE 559 HB2 -0.13 0.04 -0.06 -0.04 3.15 2.96 3hikA1 PHE 559 HB3 -0.12 0.01 0.13 -0.04 3.06 3.04 3hikA1 PHE 559 HD2 -0.23 -0.04 -0.25 -0.04 7.28 6.72 3hikA1 PHE 559 HE2 -0.75 -0.01 -0.15 -0.04 7.38 6.43 3hikA1 PHE 559 HZ -0.92 0.02 -0.15 -0.04 7.32 6.24 3hikA1 ARG 560 H -0.22 0.61 0.32 -0.55 8.46 8.62 3hikA1 ARG 560 HA -0.10 0.17 0.85 -0.75 4.34 4.50 3hikA1 ARG 560 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.86 3hikA1 ARG 560 HB3 -0.50 0.02 -0.03 -0.04 1.80 1.24 3hikA1 ARG 560 HG2 -0.00 -0.05 -0.56 -0.04 1.67 1.01 3hikA1 ARG 560 HG3 0.06 -0.06 -0.12 -0.04 1.67 1.51 3hikA1 ARG 560 HD2 -0.07 -0.02 -0.00 -0.04 3.22 3.08 3hikA1 ARG 560 HD3 -0.05 0.16 0.13 -0.04 3.22 3.42 3hikA1 THR 561 H -0.24 0.21 0.11 -0.55 8.28 7.81 3hikA1 THR 561 HA -0.18 0.26 1.10 -0.75 4.39 4.82 3hikA1 THR 561 HB -0.04 -0.01 -0.02 -0.04 4.32 4.21 3hikA1 THR 561 HG23 -0.00 0.01 -0.44 -0.04 1.22 0.75 3hikA1 TYR 562 H 0.07 0.76 0.35 -0.55 8.29 8.92 3hikA1 TYR 562 HA 0.02 0.26 0.87 -0.75 4.56 4.96 3hikA1 TYR 562 HB2 -0.00 -0.08 -0.04 -0.04 3.06 2.90 3hikA1 TYR 562 HB3 0.02 0.10 -0.12 -0.04 2.98 2.94 3hikA1 TYR 562 HD2 0.01 0.04 -0.26 -0.04 7.15 6.89 3hikA1 TYR 562 HE2 0.04 -0.00 -0.18 -0.04 6.85 6.67 3hikA1 ARG 563 H 0.13 0.56 0.27 -0.55 8.46 8.87 3hikA1 ARG 563 HA 0.07 0.22 0.99 -0.75 4.34 4.86 3hikA1 ARG 563 HB2 0.08 -0.14 0.18 -0.04 1.90 1.97 3hikA1 ARG 563 HB3 0.05 0.06 0.15 -0.04 1.80 2.02 3hikA1 ARG 563 HG2 0.05 0.02 0.01 -0.04 1.67 1.71 3hikA1 ARG 563 HG3 0.07 0.08 0.06 -0.04 1.67 1.83 3hikA1 ARG 563 HD2 0.04 -0.01 0.01 -0.04 3.22 3.23 3hikA1 ARG 563 HD3 0.05 -0.05 0.03 -0.04 3.22 3.21 3hikA1 LEU 564 H 0.05 0.78 0.40 -0.55 8.37 9.05 3hikA1 LEU 564 HA 0.02 0.01 0.25 -0.75 4.35 3.87 3hikA1 LEU 564 HB2 0.02 0.08 0.10 -0.04 1.64 1.80 3hikA1 LEU 564 HB3 0.00 0.05 -0.06 -0.04 1.64 1.59 3hikA1 LEU 564 HG 0.03 -0.01 -0.24 -0.04 1.64 1.38 3hikA1 LEU 564 HD13 0.02 -0.01 -0.28 -0.04 0.93 0.62 3hikA1 LEU 564 HD23 0.00 -0.01 -0.15 -0.04 0.89 0.69 3hikA1 SER 565 H 0.02 0.20 -0.06 -0.55 8.46 8.08 3hikA1 SER 565 HA -0.01 0.09 0.40 -0.75 4.49 4.22 3hikA1 SER 565 HB2 -0.01 0.04 0.05 -0.04 3.95 3.99 3hikA1 SER 565 HB3 0.01 0.03 0.10 -0.04 3.93 4.02 3hikA1 LEU 566 H 0.05 0.17 -0.32 -0.55 8.37 7.71 3hikA1 LEU 566 HA -0.01 0.08 0.73 -0.75 4.35 4.40 3hikA1 LEU 566 HB2 0.14 0.17 0.23 -0.04 1.64 2.14 3hikA1 LEU 566 HB3 0.30 0.03 0.08 -0.04 1.64 2.02 3hikA1 LEU 566 HG 0.08 -0.11 0.04 -0.04 1.64 1.61 3hikA1 LEU 566 HD13 0.12 0.05 0.06 -0.04 0.93 1.13 3hikA1 LEU 566 HD23 0.15 0.01 0.01 -0.04 0.89 1.02 3hikA1 LEU 567 H 0.04 0.48 -0.04 -0.55 8.37 8.30 3hikA1 LEU 567 HA 0.01 0.08 0.51 -0.75 4.35 4.19 3hikA1 LEU 567 HB2 -0.04 0.22 0.08 -0.04 1.64 1.86 3hikA1 LEU 567 HB3 -0.09 -0.07 -0.10 -0.04 1.64 1.34 3hikA1 LEU 567 HG -0.01 0.09 -0.08 -0.04 1.64 1.61 3hikA1 LEU 567 HD13 -0.11 -0.03 -0.14 -0.04 0.93 0.60 3hikA1 LEU 567 HD23 -0.39 -0.01 -0.08 -0.04 0.89 0.36 3hikA1 GLU 568 H -0.04 0.24 -0.52 -0.55 8.60 7.74 3hikA1 GLU 568 HA -0.06 0.07 0.46 -0.75 4.29 4.00 3hikA1 GLU 568 HB2 -0.05 0.25 0.15 -0.04 2.09 2.40 3hikA1 GLU 568 HB3 -0.06 -0.00 -0.08 -0.04 1.99 1.81 3hikA1 GLU 568 HG2 -0.05 0.14 -0.11 -0.04 2.34 2.27 3hikA1 GLU 568 HG3 -0.04 -0.03 -0.11 -0.04 2.34 2.12 3hikA1 GLU 569 H -0.15 0.20 -0.15 -0.55 8.60 7.96 3hikA1 GLU 569 HA -0.22 0.07 0.56 -0.75 4.29 3.95 3hikA1 GLU 569 HB2 -0.29 0.01 0.16 -0.04 2.09 1.93 3hikA1 GLU 569 HB3 -0.86 0.05 0.17 -0.04 1.99 1.30 3hikA1 GLU 569 HG2 -0.82 -0.01 -0.07 -0.04 2.34 1.40 3hikA1 GLU 569 HG3 -0.30 -0.01 0.07 -0.04 2.34 2.06 3hikA1 TYR 570 H -0.10 0.56 -0.00 -0.55 8.29 8.19 3hikA1 TYR 570 HA -0.02 0.19 0.75 -0.75 4.56 4.72 3hikA1 TYR 570 HB2 -0.01 0.06 -0.08 -0.04 3.06 2.98 3hikA1 TYR 570 HB3 -0.01 -0.14 0.01 -0.04 2.98 2.80 3hikA1 TYR 570 HD2 0.01 0.02 -0.11 -0.04 7.15 7.02 3hikA1 TYR 570 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 3hikA1 GLY 571 H -0.00 0.41 -0.09 -0.55 8.43 8.20 3hikA1 GLY 571 HA2 -0.04 0.08 0.40 -0.51 4.01 3.94 3hikA1 GLY 571 HA3 -0.01 0.14 0.68 -0.51 4.01 4.30 3hikA1 CYS 572 H -0.06 0.62 0.12 -0.55 8.50 8.64 3hikA1 CYS 572 HA -0.10 -0.03 0.50 -0.75 4.58 4.20 3hikA1 CYS 572 HB2 -0.24 -0.15 0.06 -0.04 2.97 2.61 3hikA1 CYS 572 HB3 -0.22 0.21 -0.29 -0.04 2.97 2.63 3hikA1 CYS 573 H -0.09 0.07 0.13 -0.55 8.50 8.06 3hikA1 CYS 573 HA -0.05 0.26 0.58 -0.75 4.58 4.62 3hikA1 CYS 573 HB2 -0.02 0.08 0.19 -0.04 2.97 3.17 3hikA1 CYS 573 HB3 -0.03 0.00 0.16 -0.04 2.97 3.06 3hikA1 LYS 574 H -0.04 0.24 0.21 -0.55 8.42 8.27 3hikA1 LYS 574 HA -0.06 0.10 0.39 -0.75 4.32 4.00 3hikA1 GLU 575 H -0.06 0.06 -0.20 -0.55 8.60 7.85 3hikA1 GLU 575 HA -0.10 0.16 0.59 -0.75 4.29 4.18 3hikA1 GLU 575 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.07 3hikA1 GLU 575 HB3 -0.01 0.04 -0.07 -0.04 1.99 1.91 3hikA1 LEU 576 H -0.18 0.08 -0.15 -0.55 8.37 7.57 3hikA1 LEU 576 HA -0.60 0.09 0.36 -0.75 4.35 3.45 3hikA1 LEU 576 HB2 -0.41 -0.02 0.03 -0.04 1.64 1.20 3hikA1 LEU 576 HB3 -0.26 0.02 0.03 -0.04 1.64 1.39 3hikA1 LEU 576 HG -0.29 0.04 -0.27 -0.04 1.64 1.08 3hikA1 LEU 576 HD13 -0.56 -0.01 -0.06 -0.04 0.93 0.26 3hikA1 LEU 576 HD23 -0.39 0.01 -0.10 -0.04 0.89 0.38 3hikA1 ALA 577 H -0.15 0.60 -0.17 -0.55 8.40 8.13 3hikA1 ALA 577 HA -0.11 0.06 0.33 -0.75 4.34 3.86 3hikA1 ALA 577 HB3 -0.08 0.02 -0.05 -0.04 1.41 1.26 3hikA1 SER 578 H -0.11 0.49 -0.27 -0.55 8.46 8.03 3hikA1 SER 578 HA -0.05 0.03 0.42 -0.75 4.49 4.14 3hikA1 SER 578 HB2 -0.07 0.04 0.15 -0.04 3.95 4.02 3hikA1 SER 578 HB3 -0.12 0.13 0.19 -0.04 3.93 4.09 3hikA1 ARG 579 H -0.18 0.40 -0.32 -0.55 8.46 7.80 3hikA1 ARG 579 HA -0.06 0.02 0.52 -0.75 4.34 4.07 3hikA1 ARG 579 HB2 -0.31 0.08 0.11 -0.04 1.90 1.74 3hikA1 ARG 579 HB3 -0.07 -0.05 -0.02 -0.04 1.80 1.63 3hikA1 ARG 579 HG2 -1.10 -0.04 -0.03 -0.04 1.67 0.45 3hikA1 ARG 579 HG3 -0.41 0.04 -0.02 -0.04 1.67 1.23 3hikA1 ARG 579 HD2 -0.30 -0.00 -0.14 -0.04 3.22 2.73 3hikA1 ARG 579 HD3 -0.15 -0.01 -0.12 -0.04 3.22 2.90 3hikA1 LEU 580 H -0.09 0.58 -0.14 -0.55 8.37 8.17 3hikA1 LEU 580 HA 0.01 -0.00 0.48 -0.75 4.35 4.09 3hikA1 LEU 580 HB2 -0.07 0.13 0.08 -0.04 1.64 1.74 3hikA1 LEU 580 HB3 -0.04 -0.01 -0.02 -0.04 1.64 1.52 3hikA1 LEU 580 HG -0.12 0.09 -0.05 -0.04 1.64 1.51 3hikA1 LEU 580 HD13 -0.10 -0.01 -0.15 -0.04 0.93 0.63 3hikA1 LEU 580 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.72 3hikA1 ARG 581 H -0.00 0.43 -0.25 -0.55 8.46 8.09 3hikA1 ARG 581 HA 0.01 0.08 0.53 -0.75 4.34 4.20 3hikA1 ARG 581 HB2 0.03 0.13 0.14 -0.04 1.90 2.16 3hikA1 ARG 581 HB3 0.02 -0.03 0.01 -0.04 1.80 1.76 3hikA1 ARG 581 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.60 3hikA1 ARG 581 HG3 -0.03 0.21 0.01 -0.04 1.67 1.81 3hikA1 ARG 581 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3hikA1 ARG 581 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 3hikA1 TYR 582 H 0.17 0.45 -0.16 -0.55 8.29 8.20 3hikA1 TYR 582 HA 0.05 0.03 0.42 -0.75 4.56 4.30 3hikA1 TYR 582 HB2 0.08 0.09 0.12 -0.04 3.06 3.30 3hikA1 TYR 582 HB3 0.21 0.12 0.11 -0.04 2.98 3.38 3hikA1 TYR 582 HD2 0.12 0.04 -0.11 -0.04 7.15 7.16 3hikA1 TYR 582 HE2 -0.03 -0.01 -0.10 -0.04 6.85 6.68 3hikA1 ALA 583 H 0.16 0.49 -0.26 -0.55 8.40 8.25 3hikA1 ALA 583 HA 0.05 -0.03 0.24 -0.75 4.34 3.85 3hikA1 ALA 583 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 3hikA1 ARG 584 H 0.01 0.45 -0.36 -0.55 8.46 8.01 3hikA1 ARG 584 HA -0.01 0.01 0.44 -0.75 4.34 4.03 3hikA1 ARG 584 HB2 0.01 0.03 0.05 -0.04 1.90 1.95 3hikA1 ARG 584 HB3 0.00 0.13 0.10 -0.04 1.80 2.00 3hikA1 ARG 584 HG2 0.01 -0.07 0.04 -0.04 1.67 1.61 3hikA1 ARG 584 HG3 0.06 0.02 -0.07 -0.04 1.67 1.64 3hikA1 ARG 584 HD2 0.04 0.02 -0.09 -0.04 3.22 3.15 3hikA1 ARG 584 HD3 -0.00 0.01 -0.45 -0.04 3.22 2.74 3hikA1 THR 585 H -0.07 0.43 -0.22 -0.55 8.28 7.87 3hikA1 THR 585 HA -0.07 0.02 0.38 -0.75 4.39 3.97 3hikA1 THR 585 HB -0.31 0.13 0.13 -0.04 4.32 4.23 3hikA1 THR 585 HG23 -0.11 -0.02 -0.01 -0.04 1.22 1.03 3hikA1 MET 586 H -0.15 0.43 -0.30 -0.55 8.47 7.90 3hikA1 MET 586 HA 0.04 0.01 0.34 -0.75 4.52 4.16 3hikA1 MET 586 HB2 -0.06 0.12 0.06 -0.04 2.15 2.23 3hikA1 MET 586 HB3 0.01 -0.07 -0.07 -0.04 2.03 1.87 3hikA1 MET 586 HG2 -0.48 0.24 -0.09 -0.04 2.63 2.26 3hikA1 MET 586 HG3 -0.09 -0.06 -0.14 -0.04 2.56 2.24 3hikA1 MET 586 HE3 -0.49 -0.00 -0.20 -0.04 2.10 1.36 3hikA1 VAL 587 H -0.03 0.61 -0.05 -0.55 8.24 8.22 3hikA1 VAL 587 HA -0.03 -0.02 0.49 -0.75 4.13 3.81 3hikA1 VAL 587 HB -0.02 0.12 0.09 -0.04 2.12 2.26 3hikA1 VAL 587 HG13 -0.04 -0.03 -0.09 -0.04 0.97 0.77 3hikA1 VAL 587 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.86 3hikA1 ASP 588 H -0.04 0.53 -0.29 -0.55 8.40 8.06 3hikA1 ASP 588 HA -0.04 0.01 0.43 -0.75 4.63 4.28 3hikA1 ASP 588 HB2 -0.05 0.19 0.16 -0.04 2.71 2.97 3hikA1 ASP 588 HB3 -0.05 -0.04 -0.05 -0.04 2.70 2.52 3hikA1 LYS 589 H -0.06 0.44 -0.14 -0.55 8.42 8.11 3hikA1 LYS 589 HA -0.15 0.01 0.45 -0.75 4.32 3.88 3hikA1 LYS 589 HB2 -0.08 0.11 0.15 -0.04 1.87 2.00 3hikA1 LYS 589 HB3 -0.53 -0.04 -0.01 -0.04 1.79 1.17 3hikA1 LYS 589 HG2 -0.19 -0.03 0.02 -0.04 1.46 1.21 3hikA1 LYS 589 HG3 -0.12 0.20 0.07 -0.04 1.46 1.58 3hikA1 LYS 589 HD2 -0.13 -0.03 -0.05 -0.04 1.69 1.44 3hikA1 LYS 589 HD3 -0.08 -0.04 -0.09 -0.04 1.68 1.43 3hikA1 LYS 589 HE2 -0.22 -0.05 -0.05 -0.04 2.99 2.62 3hikA1 LYS 589 HE3 -1.01 0.01 -0.06 -0.04 2.99 1.89 3hikA1 LEU 590 H 0.04 0.56 -0.10 -0.55 8.37 8.32 3hikA1 LEU 590 HA 0.04 0.01 0.47 -0.75 4.35 4.11 3hikA1 LEU 590 HB2 -0.04 0.14 0.15 -0.04 1.64 1.85 3hikA1 LEU 590 HB3 -0.09 -0.04 -0.06 -0.04 1.64 1.42 3hikA1 LEU 590 HG 0.21 0.16 -0.02 -0.04 1.64 1.95 3hikA1 LEU 590 HD13 -0.12 -0.03 -0.14 -0.04 0.93 0.60 3hikA1 LEU 590 HD23 0.19 -0.02 -0.13 -0.04 0.89 0.89 3hikA1 LEU 591 H -0.04 0.63 -0.12 -0.55 8.37 8.29 3hikA1 LEU 591 HA -0.03 0.00 0.50 -0.75 4.35 4.07 3hikA1 LEU 591 HB2 -0.04 0.13 0.15 -0.04 1.64 1.84 3hikA1 LEU 591 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.51 3hikA1 LEU 591 HG -0.04 -0.02 -0.04 -0.04 1.64 1.49 3hikA1 LEU 591 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 3hikA1 LEU 591 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 3hikA1 SER 592 H -0.06 0.39 -0.28 -0.55 8.46 7.96 3hikA1 SER 592 HA -0.05 0.04 0.51 -0.75 4.49 4.24 3hikA1 SER 592 HB2 -0.06 -0.03 0.05 -0.04 3.95 3.87 3hikA1 SER 592 HB3 -0.09 0.05 0.16 -0.04 3.93 4.00 3hikA1 SER 593 H -0.07 0.45 -0.10 -0.55 8.46 8.19 3hikA1 SER 593 HA -0.06 0.04 0.61 -0.75 4.49 4.33 3hikA1 SER 593 HB2 -0.06 -0.05 0.09 -0.04 3.95 3.89 3hikA1 SER 593 HB3 -0.11 -0.03 0.08 -0.04 3.93 3.83 3hikA1 ARG 594 H -0.02 0.33 -0.35 -0.55 8.46 7.87 3hikA1 ARG 594 HA -0.01 0.23 0.06 -0.75 4.34 3.86 3hikA1 ARG 594 HB2 -0.02 0.08 -0.55 -0.04 1.90 1.36 3hikA1 ARG 594 HB3 -0.01 0.07 0.11 -0.04 1.80 1.93 3hikA1 ARG 594 HG2 -0.01 -0.06 -0.02 -0.04 1.67 1.54 3hikA1 ARG 594 HG3 -0.00 -0.06 0.03 -0.04 1.67 1.59 3hikA1 ARG 594 HD2 -0.01 -0.10 0.00 -0.04 3.22 3.06 3hikA1 ARG 594 HD3 -0.01 0.08 0.03 -0.04 3.22 3.27