============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 10 0.900 -7.926 9.084 2.957 -99.200 -91.000 TYR 17 0.840 -7.946 -0.374 6.912 -99.200 -91.000 PHE 25 1.000 -3.142 -15.232 -1.157 -99.200 -91.000 TYR 34 0.840 -1.164 -12.579 -5.478 -99.200 -91.000 TRP 35 1.040 -7.772 -12.798 -8.719 -99.200 -91.000 TRP6 35 1.020 -9.905 -13.696 -9.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m7kA16 THR 376 H -0.00 0.05 0.08 -0.55 8.28 7.85 1m7kA16 THR 376 HA -0.00 0.02 0.25 -0.75 4.39 3.91 1m7kA16 THR 376 HB -0.00 -0.01 0.08 -0.04 4.32 4.34 1m7kA16 THR 376 HG23 -0.00 -0.03 0.09 -0.04 1.22 1.24 1m7kA16 PRO 377 HA -0.01 0.14 0.46 -0.51 4.44 4.51 1m7kA16 PRO 377 HB2 -0.01 0.04 0.03 -0.04 2.28 2.30 1m7kA16 PRO 377 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 1m7kA16 PRO 377 HG2 -0.01 0.06 0.04 -0.04 2.03 2.08 1m7kA16 PRO 377 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 1m7kA16 PRO 377 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 1m7kA16 PRO 377 HD3 -0.01 0.15 0.16 -0.04 3.65 3.91 1m7kA16 PRO 378 HA -0.02 0.03 0.45 -0.51 4.44 4.39 1m7kA16 PRO 378 HB2 -0.04 -0.00 0.25 -0.04 2.28 2.45 1m7kA16 PRO 378 HB3 -0.02 0.06 0.17 -0.04 2.02 2.19 1m7kA16 PRO 378 HG2 -0.02 0.05 0.13 -0.04 2.03 2.15 1m7kA16 PRO 378 HG3 -0.02 0.08 0.13 -0.04 2.03 2.18 1m7kA16 PRO 378 HD2 -0.01 0.12 0.21 -0.04 3.68 3.95 1m7kA16 PRO 378 HD3 -0.01 0.17 0.21 -0.04 3.65 3.98 1m7kA16 SER 379 H -0.01 0.68 0.43 -0.55 8.46 9.01 1m7kA16 SER 379 HA -0.02 0.13 0.86 -0.75 4.49 4.71 1m7kA16 SER 379 HB2 -0.01 0.22 -0.02 -0.04 3.95 4.10 1m7kA16 SER 379 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.89 1m7kA16 ILE 380 H -0.01 0.19 0.16 -0.55 8.25 8.04 1m7kA16 ILE 380 HA -0.00 0.09 0.46 -0.75 4.18 3.98 1m7kA16 ILE 380 HB -0.00 0.01 0.09 -0.04 1.89 1.96 1m7kA16 ILE 380 HG12 0.01 0.04 -0.10 -0.04 1.49 1.40 1m7kA16 ILE 380 HG13 0.01 -0.04 0.08 -0.04 1.21 1.22 1m7kA16 ILE 380 HG23 0.00 0.03 -0.04 -0.04 0.93 0.88 1m7kA16 ILE 380 HD13 0.01 0.02 -0.02 -0.04 0.88 0.84 1m7kA16 LYS 381 H -0.03 0.08 -0.36 -0.55 8.42 7.56 1m7kA16 LYS 381 HA 0.02 0.11 0.38 -0.75 4.32 4.07 1m7kA16 LYS 381 HB2 -0.08 0.02 -0.02 -0.04 1.87 1.75 1m7kA16 LYS 381 HB3 -0.22 0.09 -0.09 -0.04 1.79 1.53 1m7kA16 LYS 381 HG2 -0.00 -0.05 -0.02 -0.04 1.46 1.35 1m7kA16 LYS 381 HG3 -0.03 0.05 0.01 -0.04 1.46 1.44 1m7kA16 LYS 381 HD2 -0.03 0.05 -0.00 -0.04 1.69 1.67 1m7kA16 LYS 381 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.63 1m7kA16 LYS 381 HE2 0.09 -0.02 -0.02 -0.04 2.99 3.00 1m7kA16 LYS 381 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 1m7kA16 LYS 382 H -0.06 0.15 -0.41 -0.55 8.42 7.56 1m7kA16 LYS 382 HA -0.08 0.11 0.43 -0.75 4.32 4.03 1m7kA16 LYS 382 HB2 -0.05 0.02 0.13 -0.04 1.87 1.93 1m7kA16 LYS 382 HB3 -0.02 0.04 0.05 -0.04 1.79 1.82 1m7kA16 LYS 382 HG2 -0.01 0.03 -0.26 -0.04 1.46 1.18 1m7kA16 LYS 382 HG3 -0.04 -0.06 -0.01 -0.04 1.46 1.31 1m7kA16 LYS 382 HD2 -0.04 -0.07 0.03 -0.04 1.69 1.57 1m7kA16 LYS 382 HD3 -0.02 0.17 0.06 -0.04 1.68 1.85 1m7kA16 LYS 382 HE2 -0.05 -0.09 -0.02 -0.04 2.99 2.79 1m7kA16 LYS 382 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1m7kA16 ILE 383 H -0.00 0.32 -0.08 -0.55 8.25 7.93 1m7kA16 ILE 383 HA 0.01 0.09 0.38 -0.75 4.18 3.91 1m7kA16 ILE 383 HB 0.00 0.01 -0.03 -0.04 1.89 1.83 1m7kA16 ILE 383 HG12 -0.00 -0.03 0.06 -0.04 1.49 1.48 1m7kA16 ILE 383 HG13 0.01 0.11 0.15 -0.04 1.21 1.44 1m7kA16 ILE 383 HG23 -0.00 0.00 -0.01 -0.04 0.93 0.88 1m7kA16 ILE 383 HD13 0.00 -0.00 -0.07 -0.04 0.88 0.76 1m7kA16 ILE 384 H 0.04 0.45 -0.31 -0.55 8.25 7.88 1m7kA16 ILE 384 HA 0.02 0.05 0.49 -0.75 4.18 3.98 1m7kA16 ILE 384 HB 0.05 -0.03 0.04 -0.04 1.89 1.90 1m7kA16 ILE 384 HG12 0.09 0.04 0.27 -0.04 1.49 1.85 1m7kA16 ILE 384 HG13 0.26 0.06 -0.07 -0.04 1.21 1.42 1m7kA16 ILE 384 HG23 0.03 -0.04 0.02 -0.04 0.93 0.89 1m7kA16 ILE 384 HD13 0.10 -0.03 -0.06 -0.04 0.88 0.85 1m7kA16 HIS 385 H 0.19 0.45 -0.22 -0.55 8.41 8.28 1m7kA16 HIS 385 HA 0.02 0.00 0.40 -0.75 4.63 4.30 1m7kA16 HIS 385 HB2 0.01 0.15 0.29 -0.04 3.26 3.66 1m7kA16 HIS 385 HB3 0.02 -0.03 -0.00 -0.04 3.20 3.14 1m7kA16 HIS 385 HD2 0.02 -0.00 -0.01 -0.04 6.97 6.94 1m7kA16 HIS 385 HE1 0.02 -0.03 -0.00 -0.04 7.75 7.69 1m7kA16 VAL 386 H 0.09 0.59 -0.17 -0.55 8.24 8.20 1m7kA16 VAL 386 HA 0.03 0.03 0.43 -0.75 4.13 3.86 1m7kA16 VAL 386 HB 0.03 0.05 0.09 -0.04 2.12 2.25 1m7kA16 VAL 386 HG13 0.01 0.03 0.10 -0.04 0.97 1.06 1m7kA16 VAL 386 HG23 -0.00 -0.03 -0.03 -0.04 0.95 0.84 1m7kA16 LEU 387 H 0.00 0.42 -0.33 -0.55 8.37 7.92 1m7kA16 LEU 387 HA -0.05 -0.00 0.39 -0.75 4.35 3.93 1m7kA16 LEU 387 HB2 -0.02 0.13 0.31 -0.04 1.64 2.02 1m7kA16 LEU 387 HB3 -0.05 -0.05 0.02 -0.04 1.64 1.52 1m7kA16 LEU 387 HG -0.01 0.20 0.11 -0.04 1.64 1.89 1m7kA16 LEU 387 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.79 1m7kA16 LEU 387 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1m7kA16 GLU 388 H -0.08 0.63 -0.05 -0.55 8.60 8.55 1m7kA16 GLU 388 HA -0.37 0.01 0.42 -0.75 4.29 3.60 1m7kA16 GLU 388 HB2 -0.19 -0.04 0.04 -0.04 2.09 1.86 1m7kA16 GLU 388 HB3 -0.10 -0.01 0.11 -0.04 1.99 1.96 1m7kA16 GLU 388 HG2 -0.06 0.21 0.26 -0.04 2.34 2.71 1m7kA16 GLU 388 HG3 -0.02 0.05 0.09 -0.04 2.34 2.41 1m7kA16 LYS 389 H -0.10 0.53 -0.22 -0.55 8.42 8.08 1m7kA16 LYS 389 HA 0.14 -0.02 0.39 -0.75 4.32 4.08 1m7kA16 LYS 389 HB2 0.02 0.25 0.23 -0.04 1.87 2.33 1m7kA16 LYS 389 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 1m7kA16 LYS 389 HG2 0.11 -0.01 0.03 -0.04 1.46 1.55 1m7kA16 LYS 389 HG3 0.06 -0.00 -0.01 -0.04 1.46 1.47 1m7kA16 LYS 389 HD2 0.07 0.01 -0.01 -0.04 1.69 1.71 1m7kA16 LYS 389 HD3 0.09 -0.02 0.00 -0.04 1.68 1.71 1m7kA16 LYS 389 HE2 0.25 -0.07 0.05 -0.04 2.99 3.17 1m7kA16 LYS 389 HE3 0.30 0.01 0.03 -0.04 2.99 3.29 1m7kA16 VAL 390 H -0.10 0.90 -0.10 -0.55 8.24 8.39 1m7kA16 VAL 390 HA -0.04 -0.01 0.40 -0.75 4.13 3.72 1m7kA16 VAL 390 HB -0.07 0.15 0.16 -0.04 2.12 2.32 1m7kA16 VAL 390 HG13 -0.04 -0.04 -0.10 -0.04 0.97 0.75 1m7kA16 VAL 390 HG23 -0.03 -0.03 0.01 -0.04 0.95 0.85 1m7kA16 GLN 391 H -0.24 0.54 -0.19 -0.55 8.47 8.04 1m7kA16 GLN 391 HA -0.10 0.00 0.40 -0.75 4.36 3.91 1m7kA16 GLN 391 HB2 -0.47 0.19 0.28 -0.04 2.15 2.10 1m7kA16 GLN 391 HB3 -0.22 -0.04 0.01 -0.04 2.02 1.73 1m7kA16 GLN 391 HG2 -0.09 -0.04 0.04 -0.04 2.40 2.28 1m7kA16 GLN 391 HG3 -0.13 0.06 0.04 -0.04 2.39 2.33 1m7kA16 GLN 391 HE21 -0.12 0.06 -0.22 -0.04 6.97 6.65 1m7kA16 GLN 391 HE22 -0.08 -0.04 -0.06 -0.04 7.69 7.46 1m7kA16 TYR 392 H -0.60 0.62 -0.06 -0.55 8.29 7.70 1m7kA16 TYR 392 HA -0.00 0.00 0.40 -0.75 4.56 4.21 1m7kA16 TYR 392 HB2 -0.00 0.11 0.12 -0.04 3.06 3.25 1m7kA16 TYR 392 HB3 -0.00 -0.06 0.06 -0.04 2.98 2.94 1m7kA16 TYR 392 HD2 -0.01 -0.04 -0.00 -0.04 7.15 7.06 1m7kA16 TYR 392 HE2 -0.03 -0.04 -0.09 -0.04 6.85 6.65 1m7kA16 LEU 393 H 0.05 0.61 -0.19 -0.55 8.37 8.30 1m7kA16 LEU 393 HA 0.05 -0.04 0.39 -0.75 4.35 4.00 1m7kA16 LEU 393 HB2 0.00 0.12 0.21 -0.04 1.64 1.93 1m7kA16 LEU 393 HB3 -0.00 -0.04 -0.02 -0.04 1.64 1.53 1m7kA16 LEU 393 HG 0.05 -0.04 0.01 -0.04 1.64 1.61 1m7kA16 LEU 393 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 1m7kA16 LEU 393 HD23 -0.01 0.01 0.06 -0.04 0.89 0.90 1m7kA16 GLU 394 H -0.00 0.63 -0.28 -0.55 8.60 8.40 1m7kA16 GLU 394 HA 0.00 -0.02 0.40 -0.75 4.29 3.92 1m7kA16 GLU 394 HB2 -0.02 0.13 0.18 -0.04 2.09 2.34 1m7kA16 GLU 394 HB3 -0.00 0.04 0.10 -0.04 1.99 2.09 1m7kA16 GLU 394 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1m7kA16 GLU 394 HG3 0.00 -0.02 -0.00 -0.04 2.34 2.28 1m7kA16 GLN 395 H 0.04 0.55 -0.09 -0.55 8.47 8.43 1m7kA16 GLN 395 HA 0.04 0.02 0.40 -0.75 4.36 4.06 1m7kA16 GLN 395 HB2 0.08 0.15 0.21 -0.04 2.15 2.55 1m7kA16 GLN 395 HB3 0.05 -0.04 -0.01 -0.04 2.02 1.98 1m7kA16 GLN 395 HG2 0.05 -0.04 0.02 -0.04 2.40 2.39 1m7kA16 GLN 395 HG3 0.04 -0.02 0.03 -0.04 2.39 2.40 1m7kA16 GLN 395 HE21 0.14 -0.02 -0.00 -0.04 6.97 7.05 1m7kA16 GLN 395 HE22 0.20 -0.07 -0.16 -0.04 7.69 7.62 1m7kA16 GLU 396 H 0.06 0.53 -0.22 -0.55 8.60 8.42 1m7kA16 GLU 396 HA 0.06 0.01 0.36 -0.75 4.29 3.96 1m7kA16 GLU 396 HB2 0.05 0.10 0.17 -0.04 2.09 2.37 1m7kA16 GLU 396 HB3 0.07 -0.11 -0.01 -0.04 1.99 1.90 1m7kA16 GLU 396 HG2 0.06 -0.03 0.03 -0.04 2.34 2.36 1m7kA16 GLU 396 HG3 0.07 0.05 -0.08 -0.04 2.34 2.34 1m7kA16 VAL 397 H 0.04 0.77 0.03 -0.55 8.24 8.54 1m7kA16 VAL 397 HA 0.08 -0.08 0.32 -0.75 4.13 3.69 1m7kA16 VAL 397 HB -0.02 -0.05 0.09 -0.04 2.12 2.09 1m7kA16 VAL 397 HG13 0.02 0.04 0.11 -0.04 0.97 1.10 1m7kA16 VAL 397 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.81 1m7kA16 GLU 398 H 0.06 0.44 -0.51 -0.55 8.60 8.04 1m7kA16 GLU 398 HA 0.06 0.01 0.42 -0.75 4.29 4.02 1m7kA16 GLU 398 HB2 0.03 0.08 0.12 -0.04 2.09 2.28 1m7kA16 GLU 398 HB3 0.04 0.13 0.16 -0.04 1.99 2.28 1m7kA16 GLU 398 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 1m7kA16 GLU 398 HG3 0.03 -0.06 0.03 -0.04 2.34 2.30 1m7kA16 GLU 399 H 0.07 0.50 -0.07 -0.55 8.60 8.55 1m7kA16 GLU 399 HA 0.03 0.09 0.62 -0.75 4.29 4.27 1m7kA16 GLU 399 HB2 0.04 0.03 0.12 -0.04 2.09 2.24 1m7kA16 GLU 399 HB3 0.02 -0.11 0.12 -0.04 1.99 1.97 1m7kA16 GLU 399 HG2 0.02 -0.06 0.02 -0.04 2.34 2.28 1m7kA16 GLU 399 HG3 0.03 -0.00 -0.04 -0.04 2.34 2.28 1m7kA16 PHE 400 H 0.20 0.22 -0.63 -0.55 8.34 7.57 1m7kA16 PHE 400 HA -0.00 -0.21 0.29 -0.75 4.62 3.95 1m7kA16 PHE 400 HB2 0.04 -0.10 0.09 -0.04 3.15 3.13 1m7kA16 PHE 400 HB3 0.02 0.29 0.06 -0.04 3.06 3.39 1m7kA16 PHE 400 HD2 0.02 0.04 -0.09 -0.04 7.28 7.21 1m7kA16 PHE 400 HE2 -0.04 0.04 -0.24 -0.04 7.38 7.10 1m7kA16 PHE 400 HZ -0.20 0.02 -0.48 -0.04 7.32 6.62 1m7kA16 VAL 401 H -0.58 -0.06 0.18 -0.55 8.24 7.23 1m7kA16 VAL 401 HA -0.28 0.13 0.45 -0.75 4.13 3.68 1m7kA16 VAL 401 HB -0.33 -0.04 0.21 -0.04 2.12 1.92 1m7kA16 VAL 401 HG13 -0.93 -0.10 0.19 -0.04 0.97 0.09 1m7kA16 VAL 401 HG23 -0.24 -0.01 0.03 -0.04 0.95 0.68 1m7kA16 GLY 402 H -2.12 0.00 -0.24 -0.55 8.43 5.53 1m7kA16 GLY 402 HA2 0.00 0.13 0.24 -0.51 4.01 3.87 1m7kA16 GLY 402 HA3 -0.16 0.18 0.83 -0.51 4.01 4.35 1m7kA16 LYS 403 H -0.33 0.03 -0.02 -0.55 8.42 7.54 1m7kA16 LYS 403 HA 0.01 0.34 0.95 -0.75 4.32 4.86 1m7kA16 LYS 403 HB2 -0.10 -0.07 0.04 -0.04 1.87 1.69 1m7kA16 LYS 403 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.72 1m7kA16 LYS 403 HG2 -0.04 0.16 -0.20 -0.04 1.46 1.34 1m7kA16 LYS 403 HG3 -0.06 -0.00 -0.05 -0.04 1.46 1.30 1m7kA16 LYS 403 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1m7kA16 LYS 403 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 1m7kA16 LYS 403 HE2 -0.02 -0.06 0.09 -0.04 2.99 2.96 1m7kA16 LYS 403 HE3 -0.01 0.10 0.02 -0.04 2.99 3.06 1m7kA16 LYS 404 H -0.03 0.22 0.11 -0.55 8.42 8.17 1m7kA16 LYS 404 HA 0.06 0.09 0.54 -0.75 4.32 4.25 1m7kA16 LYS 404 HB2 -0.26 0.04 0.13 -0.04 1.87 1.73 1m7kA16 LYS 404 HB3 0.01 0.01 0.22 -0.04 1.79 1.99 1m7kA16 LYS 404 HG2 0.31 0.00 0.02 -0.04 1.46 1.75 1m7kA16 LYS 404 HG3 0.18 -0.00 0.01 -0.04 1.46 1.60 1m7kA16 LYS 404 HD2 0.08 0.02 0.05 -0.04 1.69 1.80 1m7kA16 LYS 404 HD3 0.16 0.00 0.07 -0.04 1.68 1.87 1m7kA16 LYS 404 HE2 0.36 -0.02 -0.03 -0.04 2.99 3.26 1m7kA16 LYS 404 HE3 0.33 0.01 -0.01 -0.04 2.99 3.27 1m7kA16 THR 405 H -0.05 0.41 -0.14 -0.55 8.28 7.95 1m7kA16 THR 405 HA 0.07 0.24 0.90 -0.75 4.39 4.84 1m7kA16 THR 405 HB -0.01 0.02 -0.15 -0.04 4.32 4.14 1m7kA16 THR 405 HG23 -0.11 0.01 -0.05 -0.04 1.22 1.03 1m7kA16 ASP 406 H -0.19 0.07 0.23 -0.55 8.40 7.96 1m7kA16 ASP 406 HA -0.36 0.20 0.68 -0.75 4.63 4.40 1m7kA16 ASP 406 HB2 -0.23 0.11 0.17 -0.04 2.71 2.72 1m7kA16 ASP 406 HB3 -0.22 -0.04 0.20 -0.04 2.70 2.59 1m7kA16 LYS 407 H -0.50 0.22 0.19 -0.55 8.42 7.78 1m7kA16 LYS 407 HA -1.83 0.13 0.37 -0.75 4.32 2.24 1m7kA16 LYS 407 HB2 0.02 0.01 0.08 -0.04 1.87 1.93 1m7kA16 LYS 407 HB3 -0.26 0.08 0.13 -0.04 1.79 1.70 1m7kA16 LYS 407 HG2 -0.15 0.05 0.11 -0.04 1.46 1.43 1m7kA16 LYS 407 HG3 -0.16 -0.12 0.06 -0.04 1.46 1.20 1m7kA16 LYS 407 HD2 0.03 0.03 0.00 -0.04 1.69 1.71 1m7kA16 LYS 407 HD3 -0.02 0.04 -0.00 -0.04 1.68 1.66 1m7kA16 LYS 407 HE2 -0.02 -0.04 -0.24 -0.04 2.99 2.65 1m7kA16 LYS 407 HE3 0.05 -0.01 -0.10 -0.04 2.99 2.89 1m7kA16 ALA 408 H -0.19 0.03 -0.43 -0.55 8.40 7.26 1m7kA16 ALA 408 HA 0.04 0.09 0.30 -0.75 4.34 4.02 1m7kA16 ALA 408 HB3 0.21 0.04 0.03 -0.04 1.41 1.65 1m7kA16 TYR 409 H 0.37 0.17 -0.11 -0.55 8.29 8.18 1m7kA16 TYR 409 HA -0.15 0.06 0.32 -0.75 4.56 4.03 1m7kA16 TYR 409 HB2 0.20 0.04 0.07 -0.04 3.06 3.33 1m7kA16 TYR 409 HB3 0.12 0.04 -0.05 -0.04 2.98 3.05 1m7kA16 TYR 409 HD2 -0.38 -0.01 -0.07 -0.04 7.15 6.65 1m7kA16 TYR 409 HE2 -0.12 0.01 -0.06 -0.04 6.85 6.64 1m7kA16 TRP 410 H 0.03 0.16 -0.60 -0.55 7.97 7.01 1m7kA16 TRP 410 HA 0.01 0.04 0.38 -0.75 4.62 4.29 1m7kA16 TRP 410 HB2 0.05 0.18 0.21 -0.04 3.23 3.63 1m7kA16 TRP 410 HB3 0.03 -0.02 0.02 -0.04 3.23 3.22 1m7kA16 TRP 410 HD1 0.16 -0.06 -0.15 -0.04 7.22 7.12 1m7kA16 TRP 410 HE1 0.10 0.06 -0.16 -0.04 10.20 10.17 1m7kA16 TRP 410 HE3 0.04 -0.00 0.04 -0.04 7.59 7.63 1m7kA16 TRP 410 HZ2 0.05 0.06 -0.08 -0.04 7.44 7.42 1m7kA16 TRP 410 HZ3 0.03 -0.01 -0.00 -0.04 7.13 7.11 1m7kA16 TRP 410 HH2 0.03 0.01 -0.02 -0.04 7.19 7.16 1m7kA16 LEU 411 H 0.22 0.59 0.10 -0.55 8.37 8.73 1m7kA16 LEU 411 HA 0.10 -0.01 0.43 -0.75 4.35 4.12 1m7kA16 LEU 411 HB2 0.06 -0.04 0.08 -0.04 1.64 1.71 1m7kA16 LEU 411 HB3 0.11 -0.01 0.11 -0.04 1.64 1.81 1m7kA16 LEU 411 HG 0.06 0.28 0.08 -0.04 1.64 2.02 1m7kA16 LEU 411 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.79 1m7kA16 LEU 411 HD23 0.05 0.03 -0.12 -0.04 0.89 0.80 1m7kA16 LEU 412 H 0.02 0.60 -0.39 -0.55 8.37 8.06 1m7kA16 LEU 412 HA -0.03 0.01 0.37 -0.75 4.35 3.94 1m7kA16 LEU 412 HB2 -0.24 0.09 0.20 -0.04 1.64 1.65 1m7kA16 LEU 412 HB3 -0.21 0.01 -0.03 -0.04 1.64 1.37 1m7kA16 LEU 412 HG 0.02 0.06 -0.43 -0.04 1.64 1.25 1m7kA16 LEU 412 HD13 -0.15 0.00 -0.12 -0.04 0.93 0.62 1m7kA16 LEU 412 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 1m7kA16 GLU 413 H -0.27 0.65 0.09 -0.55 8.60 8.53 1m7kA16 GLU 413 HA -0.15 0.02 0.42 -0.75 4.29 3.82 1m7kA16 GLU 413 HB2 -0.43 0.11 0.17 -0.04 2.09 1.90 1m7kA16 GLU 413 HB3 -0.12 0.03 0.04 -0.04 1.99 1.90 1m7kA16 GLU 413 HG2 -0.09 -0.03 -0.00 -0.04 2.34 2.18 1m7kA16 GLU 413 HG3 -0.15 -0.02 0.08 -0.04 2.34 2.20 1m7kA16 GLU 414 H -0.02 0.58 -0.18 -0.55 8.60 8.44 1m7kA16 GLU 414 HA -0.01 -0.00 0.39 -0.75 4.29 3.91 1m7kA16 GLU 414 HB2 0.04 0.06 0.20 -0.04 2.09 2.35 1m7kA16 GLU 414 HB3 0.02 -0.05 -0.02 -0.04 1.99 1.89 1m7kA16 GLU 414 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 1m7kA16 GLU 414 HG3 0.06 -0.03 -0.07 -0.04 2.34 2.25 1m7kA16 MET 415 H 0.00 0.72 -0.10 -0.55 8.47 8.55 1m7kA16 MET 415 HA 0.01 -0.04 0.40 -0.75 4.52 4.14 1m7kA16 MET 415 HB2 0.02 0.12 0.20 -0.04 2.15 2.46 1m7kA16 MET 415 HB3 0.01 0.08 0.12 -0.04 2.03 2.19 1m7kA16 MET 415 HG2 0.03 -0.01 -0.07 -0.04 2.63 2.54 1m7kA16 MET 415 HG3 0.03 -0.08 0.07 -0.04 2.56 2.55 1m7kA16 MET 415 HE3 0.03 -0.01 0.01 -0.04 2.10 2.10 1m7kA16 LEU 416 H -0.03 0.57 -0.27 -0.55 8.37 8.09 1m7kA16 LEU 416 HA -0.02 -0.03 0.41 -0.75 4.35 3.96 1m7kA16 LEU 416 HB2 -0.06 0.14 0.22 -0.04 1.64 1.90 1m7kA16 LEU 416 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.53 1m7kA16 LEU 416 HG -0.05 0.14 0.08 -0.04 1.64 1.78 1m7kA16 LEU 416 HD13 -0.11 -0.05 -0.28 -0.04 0.93 0.45 1m7kA16 LEU 416 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.80 1m7kA16 THR 417 H -0.03 0.75 -0.02 -0.55 8.28 8.43 1m7kA16 THR 417 HA -0.02 -0.02 0.41 -0.75 4.39 4.01 1m7kA16 THR 417 HB -0.01 -0.06 0.03 -0.04 4.32 4.23 1m7kA16 THR 417 HG23 -0.03 0.05 0.05 -0.04 1.22 1.26 1m7kA16 LYS 418 H -0.00 0.64 -0.12 -0.55 8.42 8.38 1m7kA16 LYS 418 HA 0.00 -0.01 0.37 -0.75 4.32 3.92 1m7kA16 LYS 418 HB2 0.01 0.15 0.17 -0.04 1.87 2.16 1m7kA16 LYS 418 HB3 0.01 -0.05 -0.03 -0.04 1.79 1.69 1m7kA16 LYS 418 HG2 0.00 -0.05 0.03 -0.04 1.46 1.41 1m7kA16 LYS 418 HG3 0.01 0.07 0.00 -0.04 1.46 1.50 1m7kA16 LYS 418 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1m7kA16 LYS 418 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1m7kA16 LYS 418 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 1m7kA16 LYS 418 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.90 1m7kA16 GLU 419 H 0.00 0.59 -0.26 -0.55 8.60 8.39 1m7kA16 GLU 419 HA 0.02 -0.03 0.41 -0.75 4.29 3.94 1m7kA16 GLU 419 HB2 0.00 0.24 0.27 -0.04 2.09 2.55 1m7kA16 GLU 419 HB3 0.00 -0.07 0.01 -0.04 1.99 1.89 1m7kA16 GLU 419 HG2 0.02 -0.11 0.07 -0.04 2.34 2.27 1m7kA16 GLU 419 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 1m7kA16 LEU 420 H -0.00 0.65 -0.02 -0.55 8.37 8.45 1m7kA16 LEU 420 HA -0.00 -0.03 0.38 -0.75 4.35 3.94 1m7kA16 LEU 420 HB2 -0.01 0.12 0.17 -0.04 1.64 1.88 1m7kA16 LEU 420 HB3 -0.01 0.05 0.08 -0.04 1.64 1.72 1m7kA16 LEU 420 HG -0.01 -0.04 0.04 -0.04 1.64 1.59 1m7kA16 LEU 420 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1m7kA16 LEU 420 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1m7kA16 LEU 421 H -0.00 0.64 -0.15 -0.55 8.37 8.31 1m7kA16 LEU 421 HA -0.00 -0.00 0.39 -0.75 4.35 3.98 1m7kA16 LEU 421 HB2 -0.00 0.10 0.11 -0.04 1.64 1.80 1m7kA16 LEU 421 HB3 -0.00 0.08 0.04 -0.04 1.64 1.72 1m7kA16 LEU 421 HG -0.00 -0.02 0.00 -0.04 1.64 1.58 1m7kA16 LEU 421 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 1m7kA16 LEU 421 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1m7kA16 GLU 422 H 0.00 0.52 -0.28 -0.55 8.60 8.30 1m7kA16 GLU 422 HA -0.00 0.01 0.42 -0.75 4.29 3.96 1m7kA16 GLU 422 HB2 0.01 0.21 0.26 -0.04 2.09 2.53 1m7kA16 GLU 422 HB3 0.01 -0.12 0.02 -0.04 1.99 1.85 1m7kA16 GLU 422 HG2 0.01 0.26 0.04 -0.04 2.34 2.61 1m7kA16 GLU 422 HG3 0.03 -0.08 -0.02 -0.04 2.34 2.23 1m7kA16 LEU 423 H 0.00 0.61 -0.10 -0.55 8.37 8.33 1m7kA16 LEU 423 HA -0.01 -0.07 0.44 -0.75 4.35 3.97 1m7kA16 LEU 423 HB2 -0.00 0.18 0.18 -0.04 1.64 1.96 1m7kA16 LEU 423 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.53 1m7kA16 LEU 423 HG -0.00 -0.02 -0.02 -0.04 1.64 1.56 1m7kA16 LEU 423 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.73 1m7kA16 LEU 423 HD23 0.01 0.05 -0.04 -0.04 0.89 0.87 1m7kA16 ASP 424 H -0.00 0.55 -0.16 -0.55 8.40 8.23 1m7kA16 ASP 424 HA -0.01 -0.02 0.36 -0.75 4.63 4.21 1m7kA16 ASP 424 HB2 -0.00 0.14 0.17 -0.04 2.71 2.98 1m7kA16 ASP 424 HB3 -0.00 -0.04 0.03 -0.04 2.70 2.64 1m7kA16 SER 425 H -0.01 0.23 -0.80 -0.55 8.46 7.33 1m7kA16 SER 425 HA -0.01 0.10 0.71 -0.75 4.49 4.53 1m7kA16 SER 425 HB2 -0.01 0.17 0.13 -0.04 3.95 4.20 1m7kA16 SER 425 HB3 -0.01 -0.10 0.01 -0.04 3.93 3.78 1m7kA16 VAL 426 H -0.01 0.28 -0.09 -0.55 8.24 7.87 1m7kA16 VAL 426 HA -0.02 -0.03 0.42 -0.75 4.13 3.74 1m7kA16 VAL 426 HB -0.01 -0.00 0.21 -0.04 2.12 2.27 1m7kA16 VAL 426 HG13 -0.01 -0.03 -0.02 -0.04 0.97 0.87 1m7kA16 VAL 426 HG23 -0.02 -0.08 0.13 -0.04 0.95 0.94 1m7kA16 GLU 427 H -0.02 0.11 0.10 -0.55 8.60 8.24 1m7kA16 GLU 427 HA -0.01 0.20 0.60 -0.75 4.29 4.32 1m7kA16 GLU 427 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.04 1m7kA16 GLU 427 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.01 1m7kA16 GLU 427 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 1m7kA16 GLU 427 HG3 -0.01 0.03 0.03 -0.04 2.34 2.36 1m7kA16 THR 428 H -0.01 0.55 0.03 -0.55 8.28 8.31 1m7kA16 THR 428 HA -0.01 0.09 0.64 -0.75 4.39 4.35 1m7kA16 THR 428 HB -0.01 0.00 -0.12 -0.04 4.32 4.16 1m7kA16 THR 428 HG23 -0.01 0.08 -0.05 -0.04 1.22 1.21 1m7kA16 GLY 429 H -0.01 0.14 -0.62 -0.55 8.43 7.40 1m7kA16 GLY 429 HA2 -0.00 0.12 0.57 -0.51 4.01 4.18 1m7kA16 GLY 429 HA3 -0.00 0.06 0.31 -0.51 4.01 3.87 1m7kA16 GLY 430 H -0.00 0.35 0.07 -0.55 8.43 8.30 1m7kA16 GLY 430 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.80 1m7kA16 GLY 430 HA3 -0.00 0.20 0.75 -0.51 4.01 4.45 1m7kA16 GLN 431 H -0.00 0.19 -0.04 -0.55 8.47 8.07 1m7kA16 GLN 431 HA -0.00 0.13 0.61 -0.75 4.36 4.34 1m7kA16 GLN 431 HB2 -0.00 0.04 -0.17 -0.04 2.15 1.98 1m7kA16 GLN 431 HB3 -0.00 -0.31 0.05 -0.04 2.02 1.71 1m7kA16 GLN 431 HG2 -0.00 -0.07 0.05 -0.04 2.40 2.33 1m7kA16 GLN 431 HG3 -0.00 0.21 0.26 -0.04 2.39 2.81 1m7kA16 GLN 431 HE21 -0.00 0.17 0.07 -0.04 6.97 7.17 1m7kA16 GLN 431 HE22 -0.00 0.00 -0.07 -0.04 7.69 7.57 1m7kA16 ASP 432 H -0.00 0.27 0.11 -0.55 8.40 8.24 1m7kA16 ASP 432 HA -0.00 0.11 0.43 -0.75 4.63 4.42 1m7kA16 ASP 432 HB2 -0.00 0.04 0.16 -0.04 2.71 2.86 1m7kA16 ASP 432 HB3 -0.00 0.05 0.01 -0.04 2.70 2.71 1m7kA16 SER 433 H -0.00 0.08 -0.21 -0.55 8.46 7.78 1m7kA16 SER 433 HA -0.00 0.14 0.42 -0.75 4.49 4.29 1m7kA16 SER 433 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 1m7kA16 SER 433 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 1m7kA16 VAL 434 H -0.00 0.10 -0.12 -0.55 8.24 7.67 1m7kA16 VAL 434 HA -0.00 0.04 0.32 -0.75 4.13 3.73 1m7kA16 VAL 434 HB -0.00 0.09 -0.00 -0.04 2.12 2.17 1m7kA16 VAL 434 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.81 1m7kA16 VAL 434 HG23 -0.01 -0.03 -0.09 -0.04 0.95 0.79 1m7kA16 ARG 435 H -0.00 0.41 -0.37 -0.55 8.46 7.94 1m7kA16 ARG 435 HA -0.00 0.06 0.41 -0.75 4.34 4.06 1m7kA16 ARG 435 HB2 -0.00 0.04 0.21 -0.04 1.90 2.10 1m7kA16 ARG 435 HB3 -0.00 0.02 0.00 -0.04 1.80 1.78 1m7kA16 ARG 435 HG2 -0.00 0.02 0.07 -0.04 1.67 1.71 1m7kA16 ARG 435 HG3 -0.00 -0.07 -0.01 -0.04 1.67 1.54 1m7kA16 ARG 435 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.15 1m7kA16 ARG 435 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1m7kA16 GLN 436 H -0.00 0.58 -0.04 -0.55 8.47 8.46 1m7kA16 GLN 436 HA -0.00 0.03 0.45 -0.75 4.36 4.08 1m7kA16 GLN 436 HB2 -0.00 0.08 0.20 -0.04 2.15 2.38 1m7kA16 GLN 436 HB3 -0.00 0.04 0.18 -0.04 2.02 2.20 1m7kA16 GLN 436 HG2 -0.00 -0.05 0.01 -0.04 2.40 2.32 1m7kA16 GLN 436 HG3 -0.00 0.00 0.05 -0.04 2.39 2.40 1m7kA16 GLN 436 HE21 -0.00 0.00 0.00 -0.04 6.97 6.93 1m7kA16 GLN 436 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 1m7kA16 ALA 437 H -0.00 0.58 -0.06 -0.55 8.40 8.37 1m7kA16 ALA 437 HA -0.01 0.02 0.39 -0.75 4.34 4.00 1m7kA16 ALA 437 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 1m7kA16 ARG 438 H -0.00 0.53 -0.39 -0.55 8.46 8.04 1m7kA16 ARG 438 HA -0.00 -0.02 0.43 -0.75 4.34 3.99 1m7kA16 ARG 438 HB2 -0.00 0.09 0.13 -0.04 1.90 2.07 1m7kA16 ARG 438 HB3 -0.00 0.13 0.26 -0.04 1.80 2.14 1m7kA16 ARG 438 HG2 -0.00 -0.01 -0.03 -0.04 1.67 1.59 1m7kA16 ARG 438 HG3 -0.00 -0.05 -0.18 -0.04 1.67 1.40 1m7kA16 ARG 438 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.14 1m7kA16 ARG 438 HD3 -0.01 0.06 -0.06 -0.04 3.22 3.17 1m7kA16 LYS 439 H -0.00 0.64 0.03 -0.55 8.42 8.53 1m7kA16 LYS 439 HA -0.00 0.02 0.41 -0.75 4.32 3.99 1m7kA16 LYS 439 HB2 -0.00 0.13 0.23 -0.04 1.87 2.19 1m7kA16 LYS 439 HB3 -0.00 -0.02 -0.00 -0.04 1.79 1.72 1m7kA16 LYS 439 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 1m7kA16 LYS 439 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.46 1m7kA16 LYS 439 HD2 -0.00 0.16 0.12 -0.04 1.69 1.93 1m7kA16 LYS 439 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 1m7kA16 LYS 439 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1m7kA16 LYS 439 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1m7kA16 GLU 440 H -0.01 0.59 -0.17 -0.55 8.60 8.47 1m7kA16 GLU 440 HA -0.01 0.02 0.41 -0.75 4.29 3.95 1m7kA16 GLU 440 HB2 -0.01 0.02 0.10 -0.04 2.09 2.15 1m7kA16 GLU 440 HB3 -0.01 0.07 0.17 -0.04 1.99 2.18 1m7kA16 GLU 440 HG2 -0.01 -0.00 -0.22 -0.04 2.34 2.07 1m7kA16 GLU 440 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.29 1m7kA16 ALA 441 H -0.01 0.72 -0.13 -0.55 8.40 8.43 1m7kA16 ALA 441 HA -0.01 -0.03 0.44 -0.75 4.34 3.98 1m7kA16 ALA 441 HB3 -0.01 0.06 0.13 -0.04 1.41 1.56 1m7kA16 VAL 442 H -0.01 0.68 -0.13 -0.55 8.24 8.23 1m7kA16 VAL 442 HA -0.01 -0.02 0.41 -0.75 4.13 3.76 1m7kA16 VAL 442 HB -0.01 0.13 0.14 -0.04 2.12 2.34 1m7kA16 VAL 442 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.88 1m7kA16 VAL 442 HG23 -0.01 -0.03 -0.01 -0.04 0.95 0.86 1m7kA16 CYS 443 H -0.01 0.54 -0.22 -0.55 8.50 8.26 1m7kA16 CYS 443 HA -0.01 0.02 0.43 -0.75 4.58 4.27 1m7kA16 CYS 443 HB2 -0.01 0.15 0.22 -0.04 2.97 3.29 1m7kA16 CYS 443 HB3 -0.01 -0.05 0.01 -0.04 2.97 2.89 1m7kA16 LYS 444 H -0.01 0.58 -0.09 -0.55 8.42 8.34 1m7kA16 LYS 444 HA -0.01 0.03 0.46 -0.75 4.32 4.04 1m7kA16 LYS 444 HB2 -0.02 0.12 0.25 -0.04 1.87 2.17 1m7kA16 LYS 444 HB3 -0.02 -0.03 0.01 -0.04 1.79 1.70 1m7kA16 LYS 444 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.40 1m7kA16 LYS 444 HG3 -0.02 0.07 0.04 -0.04 1.46 1.51 1m7kA16 LYS 444 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1m7kA16 LYS 444 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.59 1m7kA16 LYS 444 HE2 -0.04 0.00 -0.04 -0.04 2.99 2.87 1m7kA16 LYS 444 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1m7kA16 ILE 445 H -0.02 0.77 0.09 -0.55 8.25 8.55 1m7kA16 ILE 445 HA -0.02 -0.01 0.39 -0.75 4.18 3.78 1m7kA16 ILE 445 HB -0.02 -0.03 0.02 -0.04 1.89 1.82 1m7kA16 ILE 445 HG12 -0.01 -0.06 -0.03 -0.04 1.49 1.34 1m7kA16 ILE 445 HG13 -0.01 0.07 0.24 -0.04 1.21 1.47 1m7kA16 ILE 445 HG23 -0.01 -0.02 0.04 -0.04 0.93 0.89 1m7kA16 ILE 445 HD13 -0.01 0.03 -0.04 -0.04 0.88 0.82 1m7kA16 GLN 446 H -0.01 0.55 -0.30 -0.55 8.47 8.17 1m7kA16 GLN 446 HA -0.01 -0.01 0.46 -0.75 4.36 4.04 1m7kA16 GLN 446 HB2 -0.01 0.04 0.15 -0.04 2.15 2.28 1m7kA16 GLN 446 HB3 -0.01 0.10 0.12 -0.04 2.02 2.20 1m7kA16 GLN 446 HG2 -0.00 -0.02 -0.05 -0.04 2.40 2.29 1m7kA16 GLN 446 HG3 -0.01 -0.05 0.08 -0.04 2.39 2.37 1m7kA16 GLN 446 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.91 1m7kA16 GLN 446 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1m7kA16 ALA 447 H -0.01 0.35 -0.40 -0.55 8.40 7.79 1m7kA16 ALA 447 HA -0.00 -0.02 0.49 -0.75 4.34 4.06 1m7kA16 ALA 447 HB3 -0.01 -0.03 0.20 -0.04 1.41 1.54 1m7kA16 ILE 448 H -0.02 0.95 0.12 -0.55 8.25 8.75 1m7kA16 ILE 448 HA -0.01 0.03 0.39 -0.75 4.18 3.83 1m7kA16 ILE 448 HB -0.02 -0.01 0.06 -0.04 1.89 1.88 1m7kA16 ILE 448 HG12 -0.04 -0.02 -0.24 -0.04 1.49 1.15 1m7kA16 ILE 448 HG13 -0.02 -0.01 0.00 -0.04 1.21 1.13 1m7kA16 ILE 448 HG23 -0.03 0.04 0.08 -0.04 0.93 0.99 1m7kA16 ILE 448 HD13 -0.02 -0.00 -0.22 -0.04 0.88 0.60 1m7kA16 LEU 449 H -0.02 0.55 -0.27 -0.55 8.37 8.08 1m7kA16 LEU 449 HA -0.05 -0.02 0.40 -0.75 4.35 3.93 1m7kA16 LEU 449 HB2 -0.02 0.28 0.24 -0.04 1.64 2.10 1m7kA16 LEU 449 HB3 -0.02 -0.00 -0.01 -0.04 1.64 1.57 1m7kA16 LEU 449 HG -0.06 -0.07 0.05 -0.04 1.64 1.53 1m7kA16 LEU 449 HD13 -0.05 -0.02 -0.00 -0.04 0.93 0.82 1m7kA16 LEU 449 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 1m7kA16 GLU 450 H -0.01 0.60 -0.15 -0.55 8.60 8.50 1m7kA16 GLU 450 HA 0.01 -0.02 0.41 -0.75 4.29 3.94 1m7kA16 GLU 450 HB2 0.00 0.20 0.27 -0.04 2.09 2.52 1m7kA16 GLU 450 HB3 0.01 -0.05 0.01 -0.04 1.99 1.91 1m7kA16 GLU 450 HG2 0.01 -0.08 0.07 -0.04 2.34 2.30 1m7kA16 GLU 450 HG3 0.00 0.12 0.12 -0.04 2.34 2.54 1m7kA16 LYS 451 H 0.00 0.60 -0.16 -0.55 8.42 8.31 1m7kA16 LYS 451 HA 0.01 -0.00 0.40 -0.75 4.32 3.98 1m7kA16 LYS 451 HB2 0.00 0.11 0.17 -0.04 1.87 2.11 1m7kA16 LYS 451 HB3 0.01 -0.00 -0.03 -0.04 1.79 1.73 1m7kA16 LYS 451 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 1m7kA16 LYS 451 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1m7kA16 LYS 451 HD2 0.00 0.04 -0.14 -0.04 1.69 1.55 1m7kA16 LYS 451 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1m7kA16 LYS 451 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1m7kA16 LYS 451 HE3 0.00 0.01 -0.04 -0.04 2.99 2.93 1m7kA16 LEU 452 H 0.00 0.50 -0.31 -0.55 8.37 8.02 1m7kA16 LEU 452 HA 0.00 0.05 0.42 -0.75 4.35 4.07 1m7kA16 LEU 452 HB2 -0.03 0.19 0.26 -0.04 1.64 2.02 1m7kA16 LEU 452 HB3 0.11 -0.08 -0.01 -0.04 1.64 1.61 1m7kA16 LEU 452 HG -0.08 0.08 0.01 -0.04 1.64 1.62 1m7kA16 LEU 452 HD13 -0.26 -0.04 -0.08 -0.04 0.93 0.51 1m7kA16 LEU 452 HD23 -0.19 -0.02 0.01 -0.04 0.89 0.65 1m7kA16 GLU 453 H 0.05 0.62 0.00 -0.55 8.60 8.73 1m7kA16 GLU 453 HA 0.11 -0.06 0.39 -0.75 4.29 3.98 1m7kA16 GLU 453 HB2 0.05 0.04 0.14 -0.04 2.09 2.28 1m7kA16 GLU 453 HB3 0.04 0.08 0.06 -0.04 1.99 2.13 1m7kA16 GLU 453 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 1m7kA16 GLU 453 HG3 0.05 -0.01 0.08 -0.04 2.34 2.42 1m7kA16 LYS 454 H 0.03 0.48 -0.30 -0.55 8.42 8.08 1m7kA16 LYS 454 HA 0.02 0.00 0.45 -0.75 4.32 4.03 1m7kA16 LYS 454 HB2 0.02 0.03 0.10 -0.04 1.87 1.98 1m7kA16 LYS 454 HB3 0.02 0.07 0.15 -0.04 1.79 1.99 1m7kA16 LYS 454 HG2 0.01 -0.03 0.04 -0.04 1.46 1.45 1m7kA16 LYS 454 HG3 0.01 -0.07 -0.01 -0.04 1.46 1.36 1m7kA16 LYS 454 HD2 0.02 0.09 -0.46 -0.04 1.69 1.31 1m7kA16 LYS 454 HD3 0.02 -0.07 -0.06 -0.04 1.68 1.52 1m7kA16 LYS 454 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.89 1m7kA16 LYS 454 HE3 0.02 0.11 -0.01 -0.04 2.99 3.07 1m7kA16 LYS 455 H 0.03 0.66 0.02 -0.55 8.42 8.57 1m7kA16 LYS 455 HA 0.04 -0.02 0.49 -0.75 4.32 4.08 1m7kA16 LYS 455 HB2 0.05 0.07 0.17 -0.04 1.87 2.13 1m7kA16 LYS 455 HB3 0.08 0.01 0.04 -0.04 1.79 1.88 1m7kA16 LYS 455 HG2 0.15 0.01 0.06 -0.04 1.46 1.64 1m7kA16 LYS 455 HG3 0.07 -0.08 0.08 -0.04 1.46 1.50 1m7kA16 LYS 455 HD2 0.09 -0.06 0.00 -0.04 1.69 1.68 1m7kA16 LYS 455 HD3 0.23 0.03 -0.01 -0.04 1.68 1.89 1m7kA16 LYS 455 HE2 0.07 -0.08 0.03 -0.04 2.99 2.96 1m7kA16 LYS 455 HE3 0.08 -0.01 0.04 -0.04 2.99 3.05 1m7kA16 GLY 456 H -0.00 0.60 -0.24 -0.55 8.43 8.25 1m7kA16 GLY 456 HA2 -0.07 0.04 0.11 -0.51 4.01 3.57 1m7kA16 GLY 456 HA3 -0.00 0.26 0.73 -0.51 4.01 4.49