============================================================================= 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 -8.529 7.278 2.095 -99.200 -91.000 TYR 17 0.840 -7.899 -0.599 6.752 -99.200 -91.000 PHE 25 1.000 -3.223 -15.464 -1.479 -99.200 -91.000 TYR 34 0.840 -1.757 -13.074 -6.148 -99.200 -91.000 TRP 35 1.040 -8.518 -13.292 -8.521 -99.200 -91.000 TRP6 35 1.020 -10.692 -14.156 -8.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m7kA12 THR 376 H -0.00 0.07 0.04 -0.55 8.28 7.84 1m7kA12 THR 376 HA -0.00 0.02 0.21 -0.75 4.39 3.86 1m7kA12 THR 376 HB -0.00 -0.13 0.00 -0.04 4.32 4.15 1m7kA12 THR 376 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 1m7kA12 PRO 377 HA -0.00 0.10 0.46 -0.51 4.44 4.49 1m7kA12 PRO 377 HB2 -0.00 0.03 0.05 -0.04 2.28 2.32 1m7kA12 PRO 377 HB3 -0.00 0.04 0.12 -0.04 2.02 2.13 1m7kA12 PRO 377 HG2 -0.00 0.00 0.14 -0.04 2.03 2.13 1m7kA12 PRO 377 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 1m7kA12 PRO 377 HD2 -0.00 0.07 0.17 -0.04 3.68 3.87 1m7kA12 PRO 377 HD3 -0.00 0.12 0.15 -0.04 3.65 3.88 1m7kA12 PRO 378 HA -0.00 0.07 0.63 -0.51 4.44 4.63 1m7kA12 PRO 378 HB2 0.00 -0.20 0.09 -0.04 2.28 2.13 1m7kA12 PRO 378 HB3 -0.00 0.01 0.17 -0.04 2.02 2.16 1m7kA12 PRO 378 HG2 0.00 -0.02 0.16 -0.04 2.03 2.13 1m7kA12 PRO 378 HG3 0.00 0.07 0.15 -0.04 2.03 2.21 1m7kA12 PRO 378 HD2 -0.00 0.07 0.29 -0.04 3.68 4.00 1m7kA12 PRO 378 HD3 -0.00 0.44 0.42 -0.04 3.65 4.47 1m7kA12 SER 379 H -0.00 0.23 0.26 -0.55 8.46 8.40 1m7kA12 SER 379 HA -0.00 0.24 0.71 -0.75 4.49 4.68 1m7kA12 SER 379 HB2 -0.00 0.10 0.26 -0.04 3.95 4.26 1m7kA12 SER 379 HB3 -0.00 0.00 0.25 -0.04 3.93 4.14 1m7kA12 ILE 380 H 0.00 0.06 -0.38 -0.55 8.25 7.38 1m7kA12 ILE 380 HA 0.00 0.04 0.30 -0.75 4.18 3.77 1m7kA12 ILE 380 HB 0.00 -0.06 0.01 -0.04 1.89 1.80 1m7kA12 ILE 380 HG12 0.00 0.08 -0.10 -0.04 1.49 1.43 1m7kA12 ILE 380 HG13 0.01 -0.07 -0.02 -0.04 1.21 1.08 1m7kA12 ILE 380 HG23 0.00 0.05 -0.13 -0.04 0.93 0.82 1m7kA12 ILE 380 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.77 1m7kA12 LYS 381 H 0.00 0.14 -0.64 -0.55 8.42 7.37 1m7kA12 LYS 381 HA 0.02 0.03 0.32 -0.75 4.32 3.94 1m7kA12 LYS 381 HB2 0.00 0.02 0.08 -0.04 1.87 1.93 1m7kA12 LYS 381 HB3 -0.01 0.07 0.00 -0.04 1.79 1.81 1m7kA12 LYS 381 HG2 0.01 -0.02 0.05 -0.04 1.46 1.45 1m7kA12 LYS 381 HG3 0.01 -0.00 0.05 -0.04 1.46 1.47 1m7kA12 LYS 381 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1m7kA12 LYS 381 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 1m7kA12 LYS 381 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1m7kA12 LYS 381 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1m7kA12 LYS 382 H 0.01 0.76 -0.16 -0.55 8.42 8.47 1m7kA12 LYS 382 HA 0.02 0.06 0.49 -0.75 4.32 4.13 1m7kA12 LYS 382 HB2 0.00 0.07 0.17 -0.04 1.87 2.07 1m7kA12 LYS 382 HB3 0.01 0.08 -0.06 -0.04 1.79 1.78 1m7kA12 LYS 382 HG2 -0.00 0.17 0.01 -0.04 1.46 1.59 1m7kA12 LYS 382 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.39 1m7kA12 LYS 382 HD2 -0.01 0.04 0.17 -0.04 1.69 1.85 1m7kA12 LYS 382 HD3 -0.01 0.02 0.12 -0.04 1.68 1.78 1m7kA12 LYS 382 HE2 -0.01 0.01 0.06 -0.04 2.99 3.01 1m7kA12 LYS 382 HE3 -0.02 0.04 0.03 -0.04 2.99 2.99 1m7kA12 ILE 383 H 0.01 0.14 -0.04 -0.55 8.25 7.82 1m7kA12 ILE 383 HA 0.01 0.07 0.36 -0.75 4.18 3.87 1m7kA12 ILE 383 HB -0.00 0.06 0.04 -0.04 1.89 1.94 1m7kA12 ILE 383 HG12 0.00 -0.16 0.03 -0.04 1.49 1.32 1m7kA12 ILE 383 HG13 0.01 0.25 0.05 -0.04 1.21 1.47 1m7kA12 ILE 383 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 1m7kA12 ILE 383 HD13 -0.00 -0.00 -0.16 -0.04 0.88 0.67 1m7kA12 ILE 384 H 0.03 0.53 -0.43 -0.55 8.25 7.83 1m7kA12 ILE 384 HA -0.00 0.04 0.45 -0.75 4.18 3.91 1m7kA12 ILE 384 HB 0.05 0.13 0.12 -0.04 1.89 2.14 1m7kA12 ILE 384 HG12 0.01 -0.02 -0.06 -0.04 1.49 1.38 1m7kA12 ILE 384 HG13 0.01 0.11 -0.07 -0.04 1.21 1.22 1m7kA12 ILE 384 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1m7kA12 ILE 384 HD13 0.02 -0.05 -0.33 -0.04 0.88 0.48 1m7kA12 HIS 385 H 0.13 0.58 0.03 -0.55 8.41 8.60 1m7kA12 HIS 385 HA 0.01 0.00 0.41 -0.75 4.63 4.29 1m7kA12 HIS 385 HB2 0.01 0.16 0.24 -0.04 3.26 3.63 1m7kA12 HIS 385 HB3 0.00 0.04 0.14 -0.04 3.20 3.34 1m7kA12 HIS 385 HD2 0.02 -0.01 0.04 -0.04 6.97 6.97 1m7kA12 HIS 385 HE1 0.03 0.01 -0.02 -0.04 7.75 7.72 1m7kA12 VAL 386 H 0.08 0.64 -0.09 -0.55 8.24 8.32 1m7kA12 VAL 386 HA -0.01 0.00 0.40 -0.75 4.13 3.77 1m7kA12 VAL 386 HB -0.01 -0.05 0.01 -0.04 2.12 2.03 1m7kA12 VAL 386 HG13 0.05 -0.01 -0.01 -0.04 0.97 0.96 1m7kA12 VAL 386 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 1m7kA12 LEU 387 H -0.03 0.39 -0.44 -0.55 8.37 7.74 1m7kA12 LEU 387 HA -0.08 -0.03 0.39 -0.75 4.35 3.88 1m7kA12 LEU 387 HB2 -0.04 0.17 0.40 -0.04 1.64 2.13 1m7kA12 LEU 387 HB3 -0.07 -0.06 0.03 -0.04 1.64 1.50 1m7kA12 LEU 387 HG -0.03 -0.08 -0.01 -0.04 1.64 1.48 1m7kA12 LEU 387 HD13 -0.05 -0.02 0.01 -0.04 0.93 0.82 1m7kA12 LEU 387 HD23 -0.03 -0.04 0.04 -0.04 0.89 0.82 1m7kA12 GLU 388 H -0.13 0.63 -0.08 -0.55 8.60 8.47 1m7kA12 GLU 388 HA -0.41 0.00 0.43 -0.75 4.29 3.56 1m7kA12 GLU 388 HB2 -0.17 0.12 0.16 -0.04 2.09 2.16 1m7kA12 GLU 388 HB3 -0.15 -0.05 0.05 -0.04 1.99 1.80 1m7kA12 GLU 388 HG2 -0.09 0.10 0.10 -0.04 2.34 2.42 1m7kA12 GLU 388 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.25 1m7kA12 LYS 389 H -0.22 0.57 -0.09 -0.55 8.42 8.12 1m7kA12 LYS 389 HA 0.05 -0.01 0.39 -0.75 4.32 4.00 1m7kA12 LYS 389 HB2 -0.09 0.15 0.17 -0.04 1.87 2.06 1m7kA12 LYS 389 HB3 -0.04 0.03 0.04 -0.04 1.79 1.78 1m7kA12 LYS 389 HG2 0.06 -0.03 0.04 -0.04 1.46 1.49 1m7kA12 LYS 389 HG3 0.02 -0.00 -0.00 -0.04 1.46 1.43 1m7kA12 LYS 389 HD2 0.04 0.00 -0.02 -0.04 1.69 1.68 1m7kA12 LYS 389 HD3 0.03 0.02 -0.12 -0.04 1.68 1.57 1m7kA12 LYS 389 HE2 0.09 -0.02 -0.00 -0.04 2.99 3.02 1m7kA12 LYS 389 HE3 0.25 -0.03 0.12 -0.04 2.99 3.29 1m7kA12 VAL 390 H -0.14 0.96 -0.06 -0.55 8.24 8.45 1m7kA12 VAL 390 HA -0.06 -0.01 0.39 -0.75 4.13 3.69 1m7kA12 VAL 390 HB -0.10 0.12 0.12 -0.04 2.12 2.23 1m7kA12 VAL 390 HG13 -0.05 -0.04 -0.08 -0.04 0.97 0.76 1m7kA12 VAL 390 HG23 -0.05 -0.04 -0.02 -0.04 0.95 0.80 1m7kA12 GLN 391 H -0.27 0.62 -0.20 -0.55 8.47 8.07 1m7kA12 GLN 391 HA -0.11 -0.02 0.39 -0.75 4.36 3.87 1m7kA12 GLN 391 HB2 -0.29 0.19 0.23 -0.04 2.15 2.23 1m7kA12 GLN 391 HB3 -0.45 0.03 0.13 -0.04 2.02 1.69 1m7kA12 GLN 391 HG2 -0.06 -0.04 -0.00 -0.04 2.40 2.25 1m7kA12 GLN 391 HG3 -0.09 -0.02 0.05 -0.04 2.39 2.29 1m7kA12 GLN 391 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1m7kA12 GLN 391 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1m7kA12 TYR 392 H -0.65 0.63 -0.07 -0.55 8.29 7.65 1m7kA12 TYR 392 HA -0.02 -0.01 0.40 -0.75 4.56 4.18 1m7kA12 TYR 392 HB2 -0.03 0.11 0.11 -0.04 3.06 3.21 1m7kA12 TYR 392 HB3 -0.02 -0.06 0.06 -0.04 2.98 2.92 1m7kA12 TYR 392 HD2 -0.03 -0.05 0.01 -0.04 7.15 7.03 1m7kA12 TYR 392 HE2 -0.06 -0.05 -0.09 -0.04 6.85 6.61 1m7kA12 LEU 393 H 0.02 0.57 -0.21 -0.55 8.37 8.21 1m7kA12 LEU 393 HA 0.03 -0.04 0.38 -0.75 4.35 3.97 1m7kA12 LEU 393 HB2 -0.02 0.12 0.22 -0.04 1.64 1.91 1m7kA12 LEU 393 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.52 1m7kA12 LEU 393 HG 0.02 -0.04 0.01 -0.04 1.64 1.58 1m7kA12 LEU 393 HD13 -0.01 -0.04 -0.20 -0.04 0.93 0.65 1m7kA12 LEU 393 HD23 -0.03 -0.00 0.06 -0.04 0.89 0.87 1m7kA12 GLU 394 H -0.02 0.78 -0.11 -0.55 8.60 8.70 1m7kA12 GLU 394 HA -0.02 -0.02 0.40 -0.75 4.29 3.90 1m7kA12 GLU 394 HB2 -0.03 0.22 0.25 -0.04 2.09 2.50 1m7kA12 GLU 394 HB3 -0.01 -0.06 0.00 -0.04 1.99 1.88 1m7kA12 GLU 394 HG2 -0.03 -0.07 0.04 -0.04 2.34 2.24 1m7kA12 GLU 394 HG3 -0.04 0.15 -0.04 -0.04 2.34 2.36 1m7kA12 GLN 395 H 0.03 0.58 -0.11 -0.55 8.47 8.42 1m7kA12 GLN 395 HA 0.03 0.00 0.39 -0.75 4.36 4.02 1m7kA12 GLN 395 HB2 0.07 0.16 0.21 -0.04 2.15 2.56 1m7kA12 GLN 395 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.97 1m7kA12 GLN 395 HG2 0.03 -0.03 0.04 -0.04 2.40 2.40 1m7kA12 GLN 395 HG3 0.04 0.06 0.03 -0.04 2.39 2.48 1m7kA12 GLN 395 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.95 1m7kA12 GLN 395 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.65 1m7kA12 GLU 396 H 0.04 0.56 -0.18 -0.55 8.60 8.48 1m7kA12 GLU 396 HA 0.05 -0.01 0.36 -0.75 4.29 3.93 1m7kA12 GLU 396 HB2 0.03 0.11 0.09 -0.04 2.09 2.28 1m7kA12 GLU 396 HB3 0.04 -0.12 0.00 -0.04 1.99 1.88 1m7kA12 GLU 396 HG2 0.05 -0.02 0.06 -0.04 2.34 2.40 1m7kA12 GLU 396 HG3 0.05 0.02 -0.05 -0.04 2.34 2.32 1m7kA12 VAL 397 H 0.01 0.74 -0.09 -0.55 8.24 8.35 1m7kA12 VAL 397 HA 0.01 -0.07 0.34 -0.75 4.13 3.65 1m7kA12 VAL 397 HB -0.01 0.13 0.14 -0.04 2.12 2.35 1m7kA12 VAL 397 HG13 -0.06 -0.00 -0.10 -0.04 0.97 0.76 1m7kA12 VAL 397 HG23 -0.06 -0.05 -0.05 -0.04 0.95 0.75 1m7kA12 GLU 398 H 0.04 0.54 -0.19 -0.55 8.60 8.44 1m7kA12 GLU 398 HA 0.06 0.04 0.42 -0.75 4.29 4.05 1m7kA12 GLU 398 HB2 0.03 0.06 0.14 -0.04 2.09 2.28 1m7kA12 GLU 398 HB3 0.03 0.03 0.04 -0.04 1.99 2.06 1m7kA12 GLU 398 HG2 0.03 0.02 0.07 -0.04 2.34 2.43 1m7kA12 GLU 398 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 1m7kA12 GLU 399 H 0.06 0.45 -0.18 -0.55 8.60 8.38 1m7kA12 GLU 399 HA 0.03 0.05 0.52 -0.75 4.29 4.14 1m7kA12 GLU 399 HB2 0.04 0.03 0.11 -0.04 2.09 2.23 1m7kA12 GLU 399 HB3 0.02 -0.12 0.08 -0.04 1.99 1.93 1m7kA12 GLU 399 HG2 0.02 -0.02 0.00 -0.04 2.34 2.30 1m7kA12 GLU 399 HG3 0.03 0.13 0.03 -0.04 2.34 2.48 1m7kA12 PHE 400 H 0.19 0.25 -0.61 -0.55 8.34 7.61 1m7kA12 PHE 400 HA -0.01 -0.23 0.34 -0.75 4.62 3.97 1m7kA12 PHE 400 HB2 0.02 -0.06 0.14 -0.04 3.15 3.21 1m7kA12 PHE 400 HB3 0.03 0.30 0.10 -0.04 3.06 3.44 1m7kA12 PHE 400 HD2 0.04 0.15 -0.01 -0.04 7.28 7.42 1m7kA12 PHE 400 HE2 0.08 0.01 -0.17 -0.04 7.38 7.25 1m7kA12 PHE 400 HZ 0.02 -0.01 -0.59 -0.04 7.32 6.70 1m7kA12 VAL 401 H -0.60 -0.07 0.20 -0.55 8.24 7.22 1m7kA12 VAL 401 HA -0.25 0.14 0.46 -0.75 4.13 3.72 1m7kA12 VAL 401 HB -0.32 -0.03 0.21 -0.04 2.12 1.95 1m7kA12 VAL 401 HG13 -0.88 -0.11 0.17 -0.04 0.97 0.11 1m7kA12 VAL 401 HG23 -0.22 -0.01 0.03 -0.04 0.95 0.72 1m7kA12 GLY 402 H -1.92 -0.02 -0.20 -0.55 8.43 5.75 1m7kA12 GLY 402 HA2 0.07 0.24 0.30 -0.51 4.01 4.11 1m7kA12 GLY 402 HA3 -0.12 0.17 0.82 -0.51 4.01 4.37 1m7kA12 LYS 403 H -0.29 0.07 -0.01 -0.55 8.42 7.64 1m7kA12 LYS 403 HA 0.06 0.30 0.90 -0.75 4.32 4.83 1m7kA12 LYS 403 HB2 -0.06 0.04 0.01 -0.04 1.87 1.83 1m7kA12 LYS 403 HB3 -0.05 -0.10 -0.03 -0.04 1.79 1.57 1m7kA12 LYS 403 HG2 -0.02 -0.00 -0.04 -0.04 1.46 1.36 1m7kA12 LYS 403 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.38 1m7kA12 LYS 403 HD2 0.01 0.08 0.05 -0.04 1.69 1.79 1m7kA12 LYS 403 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.57 1m7kA12 LYS 403 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1m7kA12 LYS 403 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97 1m7kA12 LYS 404 H -0.02 0.32 0.12 -0.55 8.42 8.28 1m7kA12 LYS 404 HA -0.01 -0.00 0.52 -0.75 4.32 4.07 1m7kA12 LYS 404 HB2 -0.69 -0.03 0.17 -0.04 1.87 1.28 1m7kA12 LYS 404 HB3 -0.87 0.15 0.14 -0.04 1.79 1.17 1m7kA12 LYS 404 HG2 -0.18 0.13 0.11 -0.04 1.46 1.48 1m7kA12 LYS 404 HG3 -0.09 -0.07 0.09 -0.04 1.46 1.35 1m7kA12 LYS 404 HD2 -0.06 -0.03 0.15 -0.04 1.69 1.71 1m7kA12 LYS 404 HD3 -0.09 0.02 0.07 -0.04 1.68 1.64 1m7kA12 LYS 404 HE2 -0.02 0.02 0.03 -0.04 2.99 2.99 1m7kA12 LYS 404 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 1m7kA12 THR 405 H 0.03 0.57 0.02 -0.55 8.28 8.34 1m7kA12 THR 405 HA 0.18 0.22 0.80 -0.75 4.39 4.83 1m7kA12 THR 405 HB 0.03 0.03 -0.20 -0.04 4.32 4.14 1m7kA12 THR 405 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.04 1m7kA12 ASP 406 H -0.07 0.07 0.25 -0.55 8.40 8.11 1m7kA12 ASP 406 HA -0.36 0.28 0.92 -0.75 4.63 4.71 1m7kA12 ASP 406 HB2 -0.21 0.12 0.13 -0.04 2.71 2.70 1m7kA12 ASP 406 HB3 -0.17 -0.06 0.20 -0.04 2.70 2.63 1m7kA12 LYS 407 H -0.59 0.23 0.18 -0.55 8.42 7.69 1m7kA12 LYS 407 HA -1.96 0.12 0.38 -0.75 4.32 2.10 1m7kA12 LYS 407 HB2 -0.13 0.03 0.06 -0.04 1.87 1.79 1m7kA12 LYS 407 HB3 -0.41 0.08 0.13 -0.04 1.79 1.55 1m7kA12 LYS 407 HG2 -0.22 -0.17 0.10 -0.04 1.46 1.13 1m7kA12 LYS 407 HG3 -0.11 0.07 -0.00 -0.04 1.46 1.38 1m7kA12 LYS 407 HD2 -0.10 0.06 0.06 -0.04 1.69 1.66 1m7kA12 LYS 407 HD3 -0.28 -0.01 0.14 -0.04 1.68 1.49 1m7kA12 LYS 407 HE2 -0.13 0.04 0.09 -0.04 2.99 2.94 1m7kA12 LYS 407 HE3 -0.14 -0.07 0.08 -0.04 2.99 2.82 1m7kA12 ALA 408 H -0.22 0.04 -0.33 -0.55 8.40 7.34 1m7kA12 ALA 408 HA 0.01 0.10 0.32 -0.75 4.34 4.02 1m7kA12 ALA 408 HB3 0.19 0.03 0.05 -0.04 1.41 1.64 1m7kA12 TYR 409 H 0.35 0.11 -0.09 -0.55 8.29 8.11 1m7kA12 TYR 409 HA -0.17 0.08 0.30 -0.75 4.56 4.02 1m7kA12 TYR 409 HB2 0.25 -0.03 0.11 -0.04 3.06 3.35 1m7kA12 TYR 409 HB3 0.18 0.08 -0.02 -0.04 2.98 3.17 1m7kA12 TYR 409 HD2 -0.43 0.01 -0.13 -0.04 7.15 6.56 1m7kA12 TYR 409 HE2 -0.09 0.08 -0.05 -0.04 6.85 6.75 1m7kA12 TRP 410 H 0.04 0.20 -0.58 -0.55 7.97 7.08 1m7kA12 TRP 410 HA 0.09 0.05 0.41 -0.75 4.62 4.41 1m7kA12 TRP 410 HB2 0.07 0.13 0.21 -0.04 3.23 3.60 1m7kA12 TRP 410 HB3 0.05 -0.02 0.04 -0.04 3.23 3.26 1m7kA12 TRP 410 HD1 0.20 -0.08 -0.16 -0.04 7.22 7.14 1m7kA12 TRP 410 HE1 0.07 0.05 -0.21 -0.04 10.20 10.07 1m7kA12 TRP 410 HE3 0.04 0.01 0.03 -0.04 7.59 7.63 1m7kA12 TRP 410 HZ2 0.04 0.07 -0.14 -0.04 7.44 7.36 1m7kA12 TRP 410 HZ3 0.03 -0.00 -0.01 -0.04 7.13 7.11 1m7kA12 TRP 410 HH2 0.03 0.01 -0.04 -0.04 7.19 7.15 1m7kA12 LEU 411 H 0.23 0.60 0.13 -0.55 8.37 8.78 1m7kA12 LEU 411 HA 0.11 -0.03 0.40 -0.75 4.35 4.08 1m7kA12 LEU 411 HB2 0.06 -0.03 0.06 -0.04 1.64 1.68 1m7kA12 LEU 411 HB3 0.11 -0.03 0.11 -0.04 1.64 1.79 1m7kA12 LEU 411 HG 0.05 0.27 0.29 -0.04 1.64 2.21 1m7kA12 LEU 411 HD13 0.02 0.01 -0.14 -0.04 0.93 0.79 1m7kA12 LEU 411 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.76 1m7kA12 LEU 412 H 0.02 0.60 -0.52 -0.55 8.37 7.94 1m7kA12 LEU 412 HA -0.05 0.00 0.37 -0.75 4.35 3.92 1m7kA12 LEU 412 HB2 -0.28 0.11 0.14 -0.04 1.64 1.57 1m7kA12 LEU 412 HB3 -0.29 -0.01 -0.07 -0.04 1.64 1.23 1m7kA12 LEU 412 HG -0.04 0.03 -0.45 -0.04 1.64 1.13 1m7kA12 LEU 412 HD13 -0.32 -0.01 -0.14 -0.04 0.93 0.41 1m7kA12 LEU 412 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.69 1m7kA12 GLU 413 H -0.12 0.67 0.03 -0.55 8.60 8.63 1m7kA12 GLU 413 HA -0.12 0.03 0.46 -0.75 4.29 3.91 1m7kA12 GLU 413 HB2 -0.02 0.16 0.24 -0.04 2.09 2.43 1m7kA12 GLU 413 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.87 1m7kA12 GLU 413 HG2 -0.33 -0.02 0.03 -0.04 2.34 1.98 1m7kA12 GLU 413 HG3 -0.16 0.03 0.04 -0.04 2.34 2.21 1m7kA12 GLU 414 H 0.03 0.64 0.02 -0.55 8.60 8.74 1m7kA12 GLU 414 HA 0.01 0.01 0.38 -0.75 4.29 3.94 1m7kA12 GLU 414 HB2 0.03 -0.03 0.05 -0.04 2.09 2.10 1m7kA12 GLU 414 HB3 0.06 0.10 0.10 -0.04 1.99 2.20 1m7kA12 GLU 414 HG2 0.05 0.06 0.16 -0.04 2.34 2.58 1m7kA12 GLU 414 HG3 0.04 0.00 -0.22 -0.04 2.34 2.12 1m7kA12 MET 415 H 0.01 0.55 -0.26 -0.55 8.47 8.22 1m7kA12 MET 415 HA 0.02 -0.01 0.43 -0.75 4.52 4.20 1m7kA12 MET 415 HB2 0.02 0.16 0.18 -0.04 2.15 2.47 1m7kA12 MET 415 HB3 0.00 0.07 0.10 -0.04 2.03 2.16 1m7kA12 MET 415 HG2 0.03 0.01 -0.04 -0.04 2.63 2.59 1m7kA12 MET 415 HG3 0.02 -0.09 0.02 -0.04 2.56 2.48 1m7kA12 MET 415 HE3 0.04 0.01 -0.02 -0.04 2.10 2.08 1m7kA12 LEU 416 H -0.03 0.56 -0.17 -0.55 8.37 8.18 1m7kA12 LEU 416 HA -0.03 -0.03 0.42 -0.75 4.35 3.96 1m7kA12 LEU 416 HB2 -0.06 0.09 0.26 -0.04 1.64 1.89 1m7kA12 LEU 416 HB3 -0.05 -0.07 0.01 -0.04 1.64 1.50 1m7kA12 LEU 416 HG -0.06 0.10 0.12 -0.04 1.64 1.76 1m7kA12 LEU 416 HD13 -0.13 -0.03 -0.19 -0.04 0.93 0.54 1m7kA12 LEU 416 HD23 -0.05 -0.03 -0.02 -0.04 0.89 0.74 1m7kA12 THR 417 H -0.02 0.86 -0.04 -0.55 8.28 8.53 1m7kA12 THR 417 HA -0.01 -0.01 0.40 -0.75 4.39 4.01 1m7kA12 THR 417 HB -0.00 -0.05 -0.02 -0.04 4.32 4.20 1m7kA12 THR 417 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17 1m7kA12 LYS 418 H 0.00 0.58 -0.22 -0.55 8.42 8.22 1m7kA12 LYS 418 HA 0.01 -0.01 0.40 -0.75 4.32 3.96 1m7kA12 LYS 418 HB2 0.01 0.26 0.21 -0.04 1.87 2.31 1m7kA12 LYS 418 HB3 0.02 0.02 0.05 -0.04 1.79 1.85 1m7kA12 LYS 418 HG2 0.02 -0.05 0.00 -0.04 1.46 1.40 1m7kA12 LYS 418 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 1m7kA12 LYS 418 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1m7kA12 LYS 418 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1m7kA12 LYS 418 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1m7kA12 LYS 418 HE3 0.02 0.09 -0.11 -0.04 2.99 2.94 1m7kA12 GLU 419 H 0.00 0.63 -0.15 -0.55 8.60 8.53 1m7kA12 GLU 419 HA 0.02 -0.02 0.40 -0.75 4.29 3.93 1m7kA12 GLU 419 HB2 -0.01 0.20 0.23 -0.04 2.09 2.47 1m7kA12 GLU 419 HB3 -0.01 -0.06 -0.01 -0.04 1.99 1.87 1m7kA12 GLU 419 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.30 1m7kA12 GLU 419 HG3 0.02 -0.04 0.04 -0.04 2.34 2.31 1m7kA12 LEU 420 H -0.01 0.65 -0.06 -0.55 8.37 8.41 1m7kA12 LEU 420 HA -0.01 -0.02 0.39 -0.75 4.35 3.96 1m7kA12 LEU 420 HB2 -0.01 0.14 0.14 -0.04 1.64 1.87 1m7kA12 LEU 420 HB3 -0.01 0.06 0.05 -0.04 1.64 1.71 1m7kA12 LEU 420 HG -0.01 -0.05 0.03 -0.04 1.64 1.57 1m7kA12 LEU 420 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 1m7kA12 LEU 420 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1m7kA12 LEU 421 H 0.00 0.67 -0.16 -0.55 8.37 8.33 1m7kA12 LEU 421 HA 0.00 -0.00 0.38 -0.75 4.35 3.98 1m7kA12 LEU 421 HB2 0.00 0.20 0.16 -0.04 1.64 1.96 1m7kA12 LEU 421 HB3 0.01 0.04 0.07 -0.04 1.64 1.71 1m7kA12 LEU 421 HG 0.00 -0.03 0.03 -0.04 1.64 1.61 1m7kA12 LEU 421 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.88 1m7kA12 LEU 421 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.80 1m7kA12 GLU 422 H 0.01 0.60 -0.13 -0.55 8.60 8.53 1m7kA12 GLU 422 HA 0.01 0.05 0.51 -0.75 4.29 4.11 1m7kA12 GLU 422 HB2 0.02 0.10 0.13 -0.04 2.09 2.31 1m7kA12 GLU 422 HB3 0.02 -0.08 0.03 -0.04 1.99 1.92 1m7kA12 GLU 422 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1m7kA12 GLU 422 HG3 0.03 -0.01 0.00 -0.04 2.34 2.31 1m7kA12 LEU 423 H 0.01 0.58 -0.20 -0.55 8.37 8.21 1m7kA12 LEU 423 HA 0.01 -0.05 0.36 -0.75 4.35 3.91 1m7kA12 LEU 423 HB2 0.00 0.02 0.03 -0.04 1.64 1.65 1m7kA12 LEU 423 HB3 -0.00 0.10 0.17 -0.04 1.64 1.87 1m7kA12 LEU 423 HG -0.00 -0.02 -0.18 -0.04 1.64 1.40 1m7kA12 LEU 423 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.83 1m7kA12 LEU 423 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 1m7kA12 ASP 424 H 0.00 0.60 -0.19 -0.55 8.40 8.26 1m7kA12 ASP 424 HA -0.00 0.01 0.46 -0.75 4.63 4.34 1m7kA12 ASP 424 HB2 -0.00 -0.07 0.13 -0.04 2.71 2.73 1m7kA12 ASP 424 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.75 1m7kA12 SER 425 H 0.00 0.26 -0.91 -0.55 8.46 7.26 1m7kA12 SER 425 HA -0.00 0.11 0.67 -0.75 4.49 4.52 1m7kA12 SER 425 HB2 0.00 0.09 0.12 -0.04 3.95 4.13 1m7kA12 SER 425 HB3 -0.00 0.01 0.20 -0.04 3.93 4.10 1m7kA12 VAL 426 H -0.00 0.27 -0.66 -0.55 8.24 7.30 1m7kA12 VAL 426 HA -0.00 0.13 0.92 -0.75 4.13 4.42 1m7kA12 VAL 426 HB 0.00 0.07 -0.03 -0.04 2.12 2.12 1m7kA12 VAL 426 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.89 1m7kA12 VAL 426 HG23 -0.00 -0.06 -0.04 -0.04 0.95 0.82 1m7kA12 GLU 427 H -0.00 0.09 0.17 -0.55 8.60 8.31 1m7kA12 GLU 427 HA -0.00 0.23 0.88 -0.75 4.29 4.64 1m7kA12 GLU 427 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.06 1m7kA12 GLU 427 HB3 -0.00 0.10 0.01 -0.04 1.99 2.05 1m7kA12 GLU 427 HG2 -0.00 -0.04 0.19 -0.04 2.34 2.45 1m7kA12 GLU 427 HG3 -0.00 -0.11 0.10 -0.04 2.34 2.29 1m7kA12 THR 428 H -0.00 0.30 0.02 -0.55 8.28 8.05 1m7kA12 THR 428 HA -0.00 0.01 0.73 -0.75 4.39 4.38 1m7kA12 THR 428 HB -0.00 0.05 -0.27 -0.04 4.32 4.05 1m7kA12 THR 428 HG23 -0.00 0.04 0.02 -0.04 1.22 1.24 1m7kA12 GLY 429 H -0.00 0.16 -0.04 -0.55 8.43 8.00 1m7kA12 GLY 429 HA2 -0.00 0.29 0.94 -0.51 4.01 4.73 1m7kA12 GLY 429 HA3 -0.00 0.08 0.38 -0.51 4.01 3.96 1m7kA12 GLY 430 H -0.00 0.25 -0.25 -0.55 8.43 7.89 1m7kA12 GLY 430 HA2 -0.00 0.07 0.28 -0.51 4.01 3.85 1m7kA12 GLY 430 HA3 -0.00 0.27 0.82 -0.51 4.01 4.58 1m7kA12 GLN 431 H -0.00 0.03 -0.39 -0.55 8.47 7.57 1m7kA12 GLN 431 HA -0.00 0.12 0.42 -0.75 4.36 4.15 1m7kA12 GLN 431 HB2 -0.00 -0.04 0.14 -0.04 2.15 2.22 1m7kA12 GLN 431 HB3 -0.00 -0.22 0.08 -0.04 2.02 1.84 1m7kA12 GLN 431 HG2 -0.00 0.11 -0.03 -0.04 2.40 2.44 1m7kA12 GLN 431 HG3 -0.00 0.07 -0.05 -0.04 2.39 2.37 1m7kA12 GLN 431 HE21 -0.00 0.14 -0.77 -0.04 6.97 6.30 1m7kA12 GLN 431 HE22 -0.00 0.53 -0.35 -0.04 7.69 7.83 1m7kA12 ASP 432 H -0.00 0.28 0.30 -0.55 8.40 8.43 1m7kA12 ASP 432 HA -0.00 0.10 0.37 -0.75 4.63 4.35 1m7kA12 ASP 432 HB2 -0.00 -0.02 0.14 -0.04 2.71 2.79 1m7kA12 ASP 432 HB3 -0.00 0.03 0.08 -0.04 2.70 2.77 1m7kA12 SER 433 H -0.00 0.07 -0.28 -0.55 8.46 7.70 1m7kA12 SER 433 HA -0.00 0.15 0.42 -0.75 4.49 4.31 1m7kA12 SER 433 HB2 -0.00 -0.05 0.15 -0.04 3.95 4.01 1m7kA12 SER 433 HB3 -0.00 0.00 0.02 -0.04 3.93 3.92 1m7kA12 VAL 434 H -0.00 0.09 -0.01 -0.55 8.24 7.77 1m7kA12 VAL 434 HA -0.00 0.03 0.36 -0.75 4.13 3.76 1m7kA12 VAL 434 HB -0.00 0.04 0.10 -0.04 2.12 2.22 1m7kA12 VAL 434 HG13 -0.00 0.09 -0.10 -0.04 0.97 0.92 1m7kA12 VAL 434 HG23 -0.00 0.00 0.19 -0.04 0.95 1.10 1m7kA12 ARG 435 H -0.00 0.37 -0.56 -0.55 8.46 7.71 1m7kA12 ARG 435 HA -0.00 0.06 0.37 -0.75 4.34 4.01 1m7kA12 ARG 435 HB2 -0.00 0.11 0.07 -0.04 1.90 2.04 1m7kA12 ARG 435 HB3 -0.00 0.04 -0.01 -0.04 1.80 1.79 1m7kA12 ARG 435 HG2 -0.00 -0.09 -0.15 -0.04 1.67 1.38 1m7kA12 ARG 435 HG3 -0.00 0.02 -0.13 -0.04 1.67 1.52 1m7kA12 ARG 435 HD2 -0.00 0.00 -0.05 -0.04 3.22 3.13 1m7kA12 ARG 435 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 1m7kA12 GLN 436 H -0.00 0.64 0.05 -0.55 8.47 8.61 1m7kA12 GLN 436 HA -0.00 0.03 0.42 -0.75 4.36 4.05 1m7kA12 GLN 436 HB2 -0.00 0.02 0.17 -0.04 2.15 2.30 1m7kA12 GLN 436 HB3 -0.00 0.07 0.19 -0.04 2.02 2.24 1m7kA12 GLN 436 HG2 -0.00 -0.00 -0.13 -0.04 2.40 2.22 1m7kA12 GLN 436 HG3 -0.00 -0.04 0.07 -0.04 2.39 2.37 1m7kA12 GLN 436 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.93 1m7kA12 GLN 436 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 1m7kA12 ALA 437 H -0.00 0.54 -0.20 -0.55 8.40 8.18 1m7kA12 ALA 437 HA -0.01 0.04 0.40 -0.75 4.34 4.02 1m7kA12 ALA 437 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.39 1m7kA12 ARG 438 H -0.00 0.55 -0.29 -0.55 8.46 8.17 1m7kA12 ARG 438 HA -0.00 0.00 0.42 -0.75 4.34 4.01 1m7kA12 ARG 438 HB2 -0.00 0.05 0.13 -0.04 1.90 2.04 1m7kA12 ARG 438 HB3 -0.00 0.11 0.26 -0.04 1.80 2.13 1m7kA12 ARG 438 HG2 -0.00 -0.02 -0.04 -0.04 1.67 1.57 1m7kA12 ARG 438 HG3 -0.00 -0.05 -0.17 -0.04 1.67 1.41 1m7kA12 ARG 438 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1m7kA12 ARG 438 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1m7kA12 LYS 439 H -0.00 0.61 -0.01 -0.55 8.42 8.46 1m7kA12 LYS 439 HA -0.01 0.03 0.41 -0.75 4.32 4.00 1m7kA12 LYS 439 HB2 -0.00 0.02 0.12 -0.04 1.87 1.96 1m7kA12 LYS 439 HB3 -0.01 0.07 0.15 -0.04 1.79 1.97 1m7kA12 LYS 439 HG2 -0.01 0.00 -0.14 -0.04 1.46 1.28 1m7kA12 LYS 439 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 1m7kA12 LYS 439 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 1m7kA12 LYS 439 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 1m7kA12 LYS 439 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1m7kA12 LYS 439 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1m7kA12 GLU 440 H -0.01 0.60 -0.14 -0.55 8.60 8.51 1m7kA12 GLU 440 HA -0.01 0.01 0.40 -0.75 4.29 3.94 1m7kA12 GLU 440 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 1m7kA12 GLU 440 HB3 -0.01 0.06 0.16 -0.04 1.99 2.16 1m7kA12 GLU 440 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.23 1m7kA12 GLU 440 HG3 -0.02 -0.02 -0.19 -0.04 2.34 2.07 1m7kA12 ALA 441 H -0.01 0.63 -0.25 -0.55 8.40 8.22 1m7kA12 ALA 441 HA -0.02 -0.03 0.44 -0.75 4.34 3.98 1m7kA12 ALA 441 HB3 -0.01 0.06 0.13 -0.04 1.41 1.55 1m7kA12 VAL 442 H -0.01 0.62 -0.10 -0.55 8.24 8.20 1m7kA12 VAL 442 HA -0.01 -0.01 0.40 -0.75 4.13 3.76 1m7kA12 VAL 442 HB -0.01 0.11 0.14 -0.04 2.12 2.32 1m7kA12 VAL 442 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.86 1m7kA12 VAL 442 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.93 1m7kA12 CYS 443 H -0.01 0.56 -0.19 -0.55 8.50 8.31 1m7kA12 CYS 443 HA -0.01 0.02 0.40 -0.75 4.58 4.24 1m7kA12 CYS 443 HB2 -0.01 0.08 0.12 -0.04 2.97 3.12 1m7kA12 CYS 443 HB3 -0.01 0.08 0.11 -0.04 2.97 3.10 1m7kA12 LYS 444 H -0.02 0.59 -0.13 -0.55 8.42 8.31 1m7kA12 LYS 444 HA -0.02 0.02 0.44 -0.75 4.32 4.01 1m7kA12 LYS 444 HB2 -0.03 0.20 0.19 -0.04 1.87 2.20 1m7kA12 LYS 444 HB3 -0.03 -0.00 0.14 -0.04 1.79 1.85 1m7kA12 LYS 444 HG2 -0.05 0.00 -0.02 -0.04 1.46 1.36 1m7kA12 LYS 444 HG3 -0.03 -0.05 0.01 -0.04 1.46 1.34 1m7kA12 LYS 444 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 1m7kA12 LYS 444 HD3 -0.03 0.04 0.01 -0.04 1.68 1.66 1m7kA12 LYS 444 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 1m7kA12 LYS 444 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1m7kA12 ILE 445 H -0.02 0.71 0.08 -0.55 8.25 8.47 1m7kA12 ILE 445 HA -0.03 -0.01 0.37 -0.75 4.18 3.76 1m7kA12 ILE 445 HB -0.02 -0.03 0.01 -0.04 1.89 1.81 1m7kA12 ILE 445 HG12 -0.01 -0.05 -0.04 -0.04 1.49 1.35 1m7kA12 ILE 445 HG13 -0.02 0.08 0.23 -0.04 1.21 1.46 1m7kA12 ILE 445 HG23 -0.02 -0.02 0.02 -0.04 0.93 0.87 1m7kA12 ILE 445 HD13 -0.01 0.03 -0.02 -0.04 0.88 0.83 1m7kA12 GLN 446 H -0.02 0.57 -0.29 -0.55 8.47 8.19 1m7kA12 GLN 446 HA -0.02 -0.01 0.47 -0.75 4.36 4.05 1m7kA12 GLN 446 HB2 -0.01 0.25 0.18 -0.04 2.15 2.52 1m7kA12 GLN 446 HB3 -0.01 -0.07 0.02 -0.04 2.02 1.92 1m7kA12 GLN 446 HG2 -0.01 -0.08 0.02 -0.04 2.40 2.29 1m7kA12 GLN 446 HG3 -0.01 0.05 0.04 -0.04 2.39 2.43 1m7kA12 GLN 446 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.94 1m7kA12 GLN 446 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 1m7kA12 ALA 447 H -0.02 0.38 -0.33 -0.55 8.40 7.89 1m7kA12 ALA 447 HA -0.01 -0.02 0.49 -0.75 4.34 4.05 1m7kA12 ALA 447 HB3 -0.02 -0.03 0.19 -0.04 1.41 1.52 1m7kA12 ILE 448 H -0.03 0.96 0.10 -0.55 8.25 8.73 1m7kA12 ILE 448 HA -0.03 0.03 0.42 -0.75 4.18 3.85 1m7kA12 ILE 448 HB -0.04 -0.01 0.06 -0.04 1.89 1.86 1m7kA12 ILE 448 HG12 -0.06 -0.00 -0.21 -0.04 1.49 1.18 1m7kA12 ILE 448 HG13 -0.04 -0.02 0.02 -0.04 1.21 1.13 1m7kA12 ILE 448 HG23 -0.04 0.04 0.06 -0.04 0.93 0.95 1m7kA12 ILE 448 HD13 -0.04 0.00 -0.23 -0.04 0.88 0.58 1m7kA12 LEU 449 H -0.03 0.54 -0.23 -0.55 8.37 8.10 1m7kA12 LEU 449 HA -0.06 0.00 0.39 -0.75 4.35 3.92 1m7kA12 LEU 449 HB2 -0.03 0.21 0.25 -0.04 1.64 2.03 1m7kA12 LEU 449 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.53 1m7kA12 LEU 449 HG -0.05 -0.06 0.03 -0.04 1.64 1.52 1m7kA12 LEU 449 HD13 -0.04 -0.03 -0.01 -0.04 0.93 0.81 1m7kA12 LEU 449 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1m7kA12 GLU 450 H -0.02 0.60 -0.15 -0.55 8.60 8.49 1m7kA12 GLU 450 HA -0.01 -0.01 0.42 -0.75 4.29 3.94 1m7kA12 GLU 450 HB2 -0.01 0.03 0.16 -0.04 2.09 2.23 1m7kA12 GLU 450 HB3 -0.01 0.12 0.18 -0.04 1.99 2.24 1m7kA12 GLU 450 HG2 0.00 -0.06 -0.04 -0.04 2.34 2.21 1m7kA12 GLU 450 HG3 0.00 -0.04 0.03 -0.04 2.34 2.30 1m7kA12 LYS 451 H -0.02 0.53 -0.26 -0.55 8.42 8.12 1m7kA12 LYS 451 HA 0.00 0.00 0.39 -0.75 4.32 3.96 1m7kA12 LYS 451 HB2 -0.01 0.20 0.17 -0.04 1.87 2.18 1m7kA12 LYS 451 HB3 -0.02 0.05 0.07 -0.04 1.79 1.85 1m7kA12 LYS 451 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.37 1m7kA12 LYS 451 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 1m7kA12 LYS 451 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1m7kA12 LYS 451 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1m7kA12 LYS 451 HE2 -0.01 0.06 -0.07 -0.04 2.99 2.93 1m7kA12 LYS 451 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1m7kA12 LEU 452 H -0.04 0.59 -0.16 -0.55 8.37 8.21 1m7kA12 LEU 452 HA -0.06 0.09 0.33 -0.75 4.35 3.95 1m7kA12 LEU 452 HB2 -0.15 -0.00 0.07 -0.04 1.64 1.51 1m7kA12 LEU 452 HB3 -0.13 0.10 0.12 -0.04 1.64 1.69 1m7kA12 LEU 452 HG -0.46 -0.08 -0.07 -0.04 1.64 0.99 1m7kA12 LEU 452 HD13 -0.27 -0.00 -0.28 -0.04 0.93 0.33 1m7kA12 LEU 452 HD23 -0.43 -0.01 -0.06 -0.04 0.89 0.35 1m7kA12 GLU 453 H -0.02 0.54 -0.20 -0.55 8.60 8.37 1m7kA12 GLU 453 HA 0.06 -0.01 0.38 -0.75 4.29 3.97 1m7kA12 GLU 453 HB2 0.01 0.11 0.20 -0.04 2.09 2.37 1m7kA12 GLU 453 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.91 1m7kA12 GLU 453 HG2 0.04 -0.05 0.04 -0.04 2.34 2.33 1m7kA12 GLU 453 HG3 -0.00 0.13 0.03 -0.04 2.34 2.45 1m7kA12 LYS 454 H 0.02 0.56 -0.21 -0.55 8.42 8.23 1m7kA12 LYS 454 HA 0.03 0.02 0.53 -0.75 4.32 4.15 1m7kA12 LYS 454 HB2 0.02 0.03 0.12 -0.04 1.87 1.99 1m7kA12 LYS 454 HB3 0.02 0.10 0.09 -0.04 1.79 1.96 1m7kA12 LYS 454 HG2 0.02 -0.04 0.10 -0.04 1.46 1.51 1m7kA12 LYS 454 HG3 0.02 -0.05 0.02 -0.04 1.46 1.40 1m7kA12 LYS 454 HD2 0.03 0.11 -0.37 -0.04 1.69 1.42 1m7kA12 LYS 454 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 1m7kA12 LYS 454 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.91 1m7kA12 LYS 454 HE3 0.02 0.04 -0.04 -0.04 2.99 2.97 1m7kA12 LYS 455 H 0.04 0.46 -0.24 -0.55 8.42 8.12 1m7kA12 LYS 455 HA 0.08 0.09 0.73 -0.75 4.32 4.47 1m7kA12 LYS 455 HB2 0.06 0.07 0.10 -0.04 1.87 2.05 1m7kA12 LYS 455 HB3 0.11 -0.01 0.11 -0.04 1.79 1.97 1m7kA12 LYS 455 HG2 0.08 -0.04 0.09 -0.04 1.46 1.55 1m7kA12 LYS 455 HG3 0.08 -0.05 0.04 -0.04 1.46 1.49 1m7kA12 LYS 455 HD2 0.23 0.09 0.07 -0.04 1.69 2.04 1m7kA12 LYS 455 HD3 0.23 -0.06 0.15 -0.04 1.68 1.95 1m7kA12 LYS 455 HE2 0.07 -0.08 0.03 -0.04 2.99 2.96 1m7kA12 LYS 455 HE3 0.07 -0.08 0.05 -0.04 2.99 2.99 1m7kA12 GLY 456 H 0.09 0.18 -0.83 -0.55 8.43 7.33 1m7kA12 GLY 456 HA2 0.28 0.25 0.74 -0.51 4.01 4.77 1m7kA12 GLY 456 HA3 0.17 0.01 0.15 -0.51 4.01 3.83